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 3m89_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLNSNELEHI HSTNHSVNDI SIRWGVIGAG QKGNKEADLF AGYKFSNGTT DATA SEQUENCE CYPTLAVNFA ESDXXHLQNI IKEDRIHFXX XXXXXXXXXV VTDLFDPETN DATA SEQUENCE PNANGYLDKL AQELGRKFTN EEGEVIVDQF LICLGAGGGV GTGWGSLVLQ DATA SEQUENCE LIREQFFPCP VSXLISLPSG DPDEINNALV LLSEIDEFXR EQDRLFGNSD DATA SEQUENCE IKPLANVIVN DNTQXQRIIE SQKGTKDLKN RYVNWKEVAN DNVVSTLHEI DATA SEQUENCE NIIPENYGSD NVTYDPSDLI KLLSIPGRFL TIGKARIAKF DLHSLENSIK DATA SEQUENCE RSLDEGFFSA EHQFETATXY GGFVLRPSNA DFFKDVNTEN RIRNTLGEYK DATA SEQUENCE RLDEIAGKFG DPIWDNEYAV CYTIFAGXTX PKRYISLARE GKELAEKQEQ DATA SEQUENCE LRA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.947 176.870 0.128 0.000 1.165 2 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 2 L CB 0.000 41.929 42.059 -0.217 0.000 0.961 3 L N 5.044 126.328 121.223 0.102 0.000 2.581 3 L HA 0.433 4.784 4.340 0.018 0.000 0.241 3 L C 1.122 178.087 176.870 0.158 0.000 1.265 3 L CA -0.205 54.730 54.840 0.157 0.000 0.954 3 L CB 0.599 42.719 42.059 0.102 0.000 1.269 3 L HN 0.716 nan 8.230 nan 0.000 0.475 4 N N 0.724 119.555 118.700 0.219 0.000 2.635 4 N HA -0.086 4.665 4.740 0.018 0.000 0.191 4 N C 0.213 175.811 175.510 0.146 0.000 1.155 4 N CA 0.481 53.628 53.050 0.161 0.000 0.927 4 N CB 0.360 38.974 38.487 0.212 0.000 0.976 4 N HN 0.624 nan 8.380 nan 0.000 0.448 5 S N -2.362 113.445 115.700 0.178 0.000 2.587 5 S HA 0.202 4.683 4.470 0.018 0.000 0.269 5 S C 0.010 174.739 174.600 0.216 0.000 1.154 5 S CA -0.986 57.319 58.200 0.174 0.000 0.824 5 S CB 0.753 64.066 63.200 0.188 0.000 1.118 5 S HN 0.047 nan 8.310 nan 0.000 0.462 6 N N 0.555 119.395 118.700 0.232 0.000 2.149 6 N HA -0.136 4.614 4.740 0.018 0.000 0.188 6 N C 1.059 176.874 175.510 0.509 0.000 1.019 6 N CA 1.620 54.861 53.050 0.319 0.000 0.857 6 N CB -0.183 38.492 38.487 0.314 0.000 0.997 6 N HN 0.633 nan 8.380 nan 0.000 0.426 7 E N 0.928 121.418 120.200 0.483 0.000 2.072 7 E HA -0.054 4.307 4.350 0.018 0.000 0.191 7 E C 1.886 178.757 176.600 0.452 0.000 0.985 7 E CA 0.640 57.370 56.400 0.549 0.000 0.801 7 E CB -0.190 29.753 29.700 0.405 0.000 0.750 7 E HN 0.336 nan 8.360 nan 0.000 0.452 8 L N 0.603 122.033 121.223 0.346 0.000 2.201 8 L HA -0.149 4.202 4.340 0.018 0.000 0.212 8 L C 2.164 179.257 176.870 0.371 0.000 1.105 8 L CA 1.062 56.111 54.840 0.348 0.000 0.775 8 L CB -0.261 41.995 42.059 0.328 0.000 0.913 8 L HN 0.182 nan 8.230 nan 0.000 0.440 9 E N -0.829 119.537 120.200 0.277 0.000 2.028 9 E HA -0.199 4.161 4.350 0.018 0.000 0.191 9 E C 2.155 178.825 176.600 0.116 0.000 0.988 9 E CA 0.912 57.406 56.400 0.157 0.000 0.799 9 E CB -0.062 29.664 29.700 0.043 0.000 0.755 9 E HN 0.532 nan 8.360 nan 0.000 0.447 10 H N 0.367 119.542 119.070 0.177 0.000 2.387 10 H HA -0.100 4.466 4.556 0.018 0.000 0.299 10 H C 2.275 177.633 175.328 0.050 0.000 1.090 10 H CA 1.093 57.170 56.048 0.047 0.000 1.332 10 H CB -0.029 29.679 29.762 -0.089 0.000 1.386 10 H HN 0.189 nan 8.280 nan 0.000 0.516 11 I N 0.063 120.818 120.570 0.308 0.000 2.133 11 I HA -0.261 3.920 4.170 0.018 0.000 0.238 11 I C 2.051 178.186 176.117 0.029 0.000 1.074 11 I CA 1.401 62.835 61.300 0.223 0.000 1.342 11 I CB -0.354 37.744 38.000 0.164 0.000 1.053 11 I HN 0.206 nan 8.210 nan 0.000 0.404 12 H N -0.931 118.210 119.070 0.118 0.000 2.559 12 H HA -0.051 4.516 4.556 0.018 0.000 0.273 12 H C 2.277 177.615 175.328 0.016 0.000 1.000 12 H CA 0.967 57.058 56.048 0.073 0.000 1.195 12 H CB 0.133 29.965 29.762 0.117 0.000 1.368 12 H HN 0.159 nan 8.280 nan 0.000 0.592 13 S N -0.535 115.217 115.700 0.087 0.000 2.439 13 S HA -0.067 4.414 4.470 0.018 0.000 0.224 13 S C 1.971 176.515 174.600 -0.094 0.000 1.029 13 S CA 1.123 59.345 58.200 0.036 0.000 0.946 13 S CB 0.043 63.249 63.200 0.009 0.000 0.797 13 S HN 0.609 nan 8.310 nan 0.000 0.504 14 T N -1.315 113.158 114.554 -0.134 0.000 3.044 14 T HA 0.319 4.680 4.350 0.018 0.000 0.260 14 T C 0.123 174.674 174.700 -0.248 0.000 1.019 14 T CA -0.433 61.569 62.100 -0.163 0.000 0.921 14 T CB -0.026 68.792 68.868 -0.085 0.000 1.053 14 T HN 0.188 nan 8.240 nan 0.000 0.533 15 N N 0.889 119.388 118.700 -0.336 0.000 2.519 15 N HA 0.183 4.934 4.740 0.018 0.000 0.286 15 N C -0.701 174.601 175.510 -0.347 0.000 1.079 15 N CA -0.373 52.499 53.050 -0.297 0.000 0.878 15 N CB 1.233 39.615 38.487 -0.175 0.000 1.375 15 N HN 0.178 nan 8.380 nan 0.000 0.514 16 H N 1.124 120.193 119.070 -0.002 0.000 2.520 16 H HA 0.273 4.840 4.556 0.018 0.000 0.284 16 H C 0.065 175.397 175.328 0.006 0.000 1.037 16 H CA -0.037 56.027 56.048 0.026 0.000 1.168 16 H CB 0.581 30.359 29.762 0.028 0.000 1.497 16 H HN 0.296 nan 8.280 nan 0.000 0.547 17 S N 0.937 116.647 115.700 0.018 0.000 2.624 17 S HA 0.139 4.619 4.470 0.018 0.000 0.246 17 S C 0.478 175.039 174.600 -0.064 0.000 1.072 17 S CA -0.229 57.957 58.200 -0.023 0.000 1.045 17 S CB 0.342 63.502 63.200 -0.068 0.000 0.851 17 S HN -0.002 nan 8.310 nan 0.000 0.480 18 V N 3.733 123.634 119.914 -0.021 0.000 2.223 18 V HA 0.241 4.372 4.120 0.018 0.000 0.249 18 V C 0.408 176.592 176.094 0.149 0.000 1.233 18 V CA -0.086 62.212 62.300 -0.004 0.000 1.131 18 V CB -0.404 31.378 31.823 -0.069 0.000 1.298 18 V HN 0.454 nan 8.190 nan 0.000 0.498 19 N N 2.694 121.378 118.700 -0.026 0.000 2.291 19 N HA 0.242 4.993 4.740 0.018 0.000 0.244 19 N C -0.500 174.505 175.510 -0.842 0.000 1.216 19 N CA -0.029 52.841 53.050 -0.300 0.000 0.879 19 N CB 1.206 39.542 38.487 -0.251 0.000 1.167 19 N HN 0.575 nan 8.380 nan 0.000 0.515 20 D N 0.435 120.596 120.400 -0.399 0.000 2.683 20 D HA 0.314 4.965 4.640 0.018 0.000 0.246 20 D C -1.287 175.053 176.300 0.067 0.000 1.238 20 D CA -0.497 53.316 54.000 -0.312 0.000 0.759 20 D CB 1.763 42.393 40.800 -0.283 0.000 1.349 20 D HN -0.079 nan 8.370 nan 0.000 0.426 21 I N -1.279 119.350 120.570 0.097 0.000 3.023 21 I HA 0.584 4.765 4.170 0.018 0.000 0.312 21 I C 1.241 177.317 176.117 -0.068 0.000 1.056 21 I CA -0.484 60.841 61.300 0.041 0.000 1.033 21 I CB 1.108 39.163 38.000 0.091 0.000 1.233 21 I HN 0.158 nan 8.210 nan 0.000 0.462 22 S N 1.000 116.628 115.700 -0.121 0.000 2.387 22 S HA 0.233 4.714 4.470 0.018 0.000 0.226 22 S C 0.600 175.085 174.600 -0.191 0.000 1.026 22 S CA 1.058 59.167 58.200 -0.151 0.000 0.972 22 S CB -0.209 62.903 63.200 -0.147 0.000 0.814 22 S HN 0.628 nan 8.310 nan 0.000 0.477 23 I N 1.216 121.610 120.570 -0.294 0.000 2.534 23 I HA 0.336 4.517 4.170 0.018 0.000 0.288 23 I C -1.272 174.622 176.117 -0.373 0.000 1.077 23 I CA -0.950 60.136 61.300 -0.356 0.000 1.051 23 I CB 1.594 39.313 38.000 -0.469 0.000 1.234 23 I HN -0.113 nan 8.210 nan 0.000 0.425 24 R N 7.322 127.713 120.500 -0.181 0.000 2.441 24 R HA 0.141 4.492 4.340 0.018 0.000 0.300 24 R C -0.996 175.308 176.300 0.008 0.000 1.284 24 R CA -0.286 55.800 56.100 -0.023 0.000 1.069 24 R CB 0.133 30.432 30.300 -0.001 0.000 1.087 24 R HN 0.419 nan 8.270 nan 0.000 0.519 25 W N 1.271 122.640 121.300 0.115 0.000 2.202 25 W HA 0.213 4.883 4.660 0.016 0.000 0.332 25 W C 0.831 177.270 176.519 -0.134 0.000 1.263 25 W CA -0.690 56.575 57.345 -0.133 0.000 1.223 25 W CB 1.231 30.457 29.460 -0.391 0.000 1.128 25 W HN 0.533 nan 8.180 nan 0.000 0.573 26 G N 2.378 111.122 108.800 -0.092 0.000 2.522 26 G HA2 0.478 4.448 3.960 0.018 0.000 0.318 26 G HA3 0.478 4.448 3.960 0.018 0.000 0.318 26 G C -1.267 173.517 174.900 -0.193 0.000 1.192 26 G CA -0.497 44.426 45.100 -0.295 0.000 0.988 26 G HN 0.200 nan 8.290 nan 0.000 0.480 27 V N 3.810 123.717 119.914 -0.012 0.000 2.465 27 V HA 0.483 4.614 4.120 0.018 0.000 0.279 27 V C 0.092 176.250 176.094 0.106 0.000 1.045 27 V CA -0.392 61.848 62.300 -0.100 0.000 0.938 27 V CB 1.173 32.854 31.823 -0.237 0.000 0.986 27 V HN 0.601 nan 8.190 nan 0.000 0.467 28 I N 3.837 124.425 120.570 0.030 0.000 2.500 28 I HA 0.541 4.722 4.170 0.018 0.000 0.286 28 I C 0.543 176.625 176.117 -0.058 0.000 1.063 28 I CA -0.258 61.086 61.300 0.072 0.000 1.062 28 I CB 1.920 40.009 38.000 0.149 0.000 1.223 28 I HN 0.724 nan 8.210 nan 0.000 0.435 29 G N 4.316 113.070 108.800 -0.077 0.000 2.389 29 G HA2 0.782 4.753 3.960 0.018 0.000 0.317 29 G HA3 0.782 4.753 3.960 0.018 0.000 0.317 29 G C -0.959 173.780 174.900 -0.269 0.000 1.137 29 G CA -0.482 44.547 45.100 -0.119 0.000 0.870 29 G HN 0.722 nan 8.290 nan 0.000 0.496 30 A N 0.700 123.349 122.820 -0.284 0.000 2.414 30 A HA 0.934 5.265 4.320 0.018 0.000 0.286 30 A C 0.329 177.800 177.584 -0.189 0.000 1.073 30 A CA 0.303 52.073 52.037 -0.445 0.000 0.727 30 A CB 0.921 19.452 19.000 -0.782 0.000 1.215 30 A HN 2.625 nan 8.150 nan 0.000 0.430 31 G N 1.041 109.766 108.800 -0.125 0.000 2.707 31 G HA2 -0.050 3.921 3.960 0.018 0.000 0.686 31 G HA3 -0.050 3.921 3.960 0.018 0.000 0.686 31 G C 0.534 175.419 174.900 -0.025 0.000 1.315 31 G CA 0.383 45.465 45.100 -0.029 0.000 0.832 31 G HN 1.236 nan 8.290 nan 0.000 0.573 32 Q N 0.415 120.211 119.800 -0.006 0.000 2.014 32 Q HA -0.271 4.080 4.340 0.018 0.000 0.207 32 Q C 2.653 178.637 176.000 -0.027 0.000 0.993 32 Q CA 3.016 58.812 55.803 -0.013 0.000 0.850 32 Q CB -0.242 28.490 28.738 -0.010 0.000 0.916 32 Q HN 0.771 nan 8.270 nan 0.000 0.417 33 K N -0.263 120.120 120.400 -0.029 0.000 2.044 33 K HA -0.134 4.197 4.320 0.018 0.000 0.210 33 K C 1.919 178.501 176.600 -0.030 0.000 1.049 33 K CA 2.182 58.446 56.287 -0.038 0.000 0.927 33 K CB -1.177 31.306 32.500 -0.029 0.000 0.713 33 K HN 0.317 nan 8.250 nan 0.000 0.443 34 G N 0.470 109.254 108.800 -0.027 0.000 2.418 34 G HA2 -0.280 3.690 3.960 0.018 0.000 0.217 34 G HA3 -0.280 3.690 3.960 0.018 0.000 0.217 34 G C 1.345 176.230 174.900 -0.026 0.000 1.158 34 G CA 0.904 45.986 45.100 -0.030 0.000 0.771 34 G HN 0.377 nan 8.290 nan 0.000 0.545 35 N N 0.872 119.551 118.700 -0.036 0.000 2.069 35 N HA -0.088 4.663 4.740 0.018 0.000 0.191 35 N C 2.135 177.640 175.510 -0.008 0.000 1.031 35 N CA 1.212 54.249 53.050 -0.022 0.000 0.852 35 N CB -0.314 38.161 38.487 -0.019 0.000 1.018 35 N HN 0.149 nan 8.380 nan 0.000 0.423 36 K N 1.423 121.811 120.400 -0.020 0.000 2.063 36 K HA -0.074 4.257 4.320 0.018 0.000 0.208 36 K C 1.937 178.516 176.600 -0.035 0.000 1.048 36 K CA 1.076 57.343 56.287 -0.034 0.000 0.928 36 K CB -0.098 32.369 32.500 -0.056 0.000 0.713 36 K HN 0.381 nan 8.250 nan 0.000 0.442 37 E N -0.521 119.672 120.200 -0.012 0.000 2.047 37 E HA -0.140 4.220 4.350 0.018 0.000 0.191 37 E C 2.035 178.709 176.600 0.122 0.000 0.987 37 E CA 1.058 57.467 56.400 0.015 0.000 0.799 37 E CB -0.176 29.564 29.700 0.066 0.000 0.752 37 E HN 0.340 nan 8.360 nan 0.000 0.449 38 A N 1.569 124.478 122.820 0.148 0.000 1.972 38 A HA -0.236 4.095 4.320 0.018 0.000 0.219 38 A C 1.826 179.493 177.584 0.139 0.000 1.169 38 A CA 1.847 54.005 52.037 0.201 0.000 0.635 38 A CB -0.443 18.610 19.000 0.088 0.000 0.810 38 A HN 0.156 nan 8.150 nan 0.000 0.446 39 D N -0.366 120.062 120.400 0.047 0.000 2.219 39 D HA -0.075 4.576 4.640 0.018 0.000 0.205 39 D C 1.800 178.064 176.300 -0.060 0.000 0.970 39 D CA 0.874 54.875 54.000 0.002 0.000 0.851 39 D CB -0.122 40.668 40.800 -0.017 0.000 0.943 39 D HN 0.463 nan 8.370 nan 0.000 0.488 40 L N -0.903 120.252 121.223 -0.114 0.000 2.072 40 L HA -0.072 4.279 4.340 0.018 0.000 0.205 40 L C 2.026 178.648 176.870 -0.413 0.000 1.079 40 L CA 0.522 55.184 54.840 -0.296 0.000 0.752 40 L CB -0.419 41.435 42.059 -0.341 0.000 0.906 40 L HN 0.039 nan 8.230 nan 0.000 0.436 41 F N 0.458 120.314 119.950 -0.158 0.000 2.216 41 F HA -0.181 4.356 4.527 0.018 0.000 0.300 41 F C 2.553 178.385 175.800 0.054 0.000 1.085 41 F CA 1.183 59.190 58.000 0.012 0.000 1.326 41 F CB -0.618 38.400 39.000 0.030 0.000 1.027 41 F HN 0.012 nan 8.300 nan 0.000 0.497 42 A N -0.321 122.599 122.820 0.167 0.000 2.119 42 A HA 0.076 4.406 4.320 0.018 0.000 0.217 42 A C 2.432 180.012 177.584 -0.006 0.000 1.153 42 A CA 1.312 53.415 52.037 0.111 0.000 0.692 42 A CB -1.302 17.744 19.000 0.078 0.000 0.799 42 A HN 0.367 nan 8.150 nan 0.000 0.458 43 G N -1.917 106.789 108.800 -0.158 0.000 2.813 43 G HA2 0.219 4.190 3.960 0.018 0.000 0.209 43 G HA3 0.219 4.190 3.960 0.018 0.000 0.209 43 G C 0.182 174.959 174.900 -0.206 0.000 1.150 43 G CA -0.112 44.860 45.100 -0.212 0.000 0.785 43 G HN 0.380 nan 8.290 nan 0.000 0.535 44 Y N 1.009 121.266 120.300 -0.072 0.000 2.319 44 Y HA 0.495 5.056 4.550 0.018 0.000 0.328 44 Y C 0.695 176.453 175.900 -0.237 0.000 1.133 44 Y CA -0.595 57.398 58.100 -0.178 0.000 1.265 44 Y CB 0.980 39.197 38.460 -0.405 0.000 1.218 44 Y HN -0.078 nan 8.280 nan 0.000 0.508 45 K N 2.264 122.650 120.400 -0.024 0.000 2.443 45 K HA 0.517 4.848 4.320 0.018 0.000 0.251 45 K C -1.244 175.302 176.600 -0.090 0.000 0.972 45 K CA -0.897 55.315 56.287 -0.126 0.000 0.833 45 K CB 1.734 34.223 32.500 -0.019 0.000 1.317 45 K HN 0.255 nan 8.250 nan 0.000 0.441 46 F N 0.341 120.353 119.950 0.104 0.000 2.352 46 F HA 0.087 4.624 4.527 0.018 0.000 0.304 46 F C 1.969 177.858 175.800 0.147 0.000 1.215 46 F CA -0.039 58.041 58.000 0.134 0.000 1.121 46 F CB 0.574 39.611 39.000 0.061 0.000 1.329 46 F HN 0.541 nan 8.300 nan 0.000 0.528 47 S N 0.023 115.957 115.700 0.390 0.000 2.383 47 S HA -0.233 4.248 4.470 0.018 0.000 0.229 47 S C 1.557 176.271 174.600 0.191 0.000 1.030 47 S CA 1.598 59.967 58.200 0.281 0.000 1.002 47 S CB -0.878 62.454 63.200 0.220 0.000 0.829 47 S HN 0.741 nan 8.310 nan 0.000 0.467 48 N N 0.288 119.093 118.700 0.175 0.000 2.521 48 N HA 0.115 4.866 4.740 0.018 0.000 0.188 48 N C 1.231 176.809 175.510 0.114 0.000 1.146 48 N CA 0.635 53.754 53.050 0.114 0.000 0.893 48 N CB 0.078 38.609 38.487 0.073 0.000 0.975 48 N HN 0.449 nan 8.380 nan 0.000 0.451 49 G N 0.218 109.104 108.800 0.142 0.000 2.258 49 G HA2 -0.309 3.662 3.960 0.018 0.000 0.233 49 G HA3 -0.309 3.662 3.960 0.018 0.000 0.233 49 G C 0.260 175.226 174.900 0.110 0.000 1.006 49 G CA 0.415 45.576 45.100 0.102 0.000 0.620 49 G HN 0.516 nan 8.290 nan 0.000 0.511 50 T N 1.414 116.070 114.554 0.171 0.000 2.860 50 T HA 0.488 4.849 4.350 0.018 0.000 0.299 50 T C 0.872 175.663 174.700 0.152 0.000 1.045 50 T CA 1.089 63.298 62.100 0.182 0.000 1.071 50 T CB 0.412 69.421 68.868 0.235 0.000 0.985 50 T HN 0.306 nan 8.240 nan 0.000 0.537 51 T N 3.787 118.394 114.554 0.087 0.000 2.901 51 T HA 0.137 4.498 4.350 0.018 0.000 0.301 51 T C 1.431 176.046 174.700 -0.143 0.000 1.012 51 T CA -0.772 61.316 62.100 -0.021 0.000 1.135 51 T CB 0.336 69.223 68.868 0.031 0.000 0.936 51 T HN 0.834 nan 8.240 nan 0.000 0.539 52 C N 2.138 121.151 119.300 -0.477 0.000 2.518 52 C HA 0.102 4.572 4.460 0.018 0.000 0.279 52 C C 0.497 175.176 174.990 -0.517 0.000 1.279 52 C CA 0.025 58.498 59.018 -0.908 0.000 1.703 52 C CB -0.808 26.167 27.740 -1.274 0.000 2.072 52 C HN 0.800 nan 8.230 nan 0.000 0.487 53 Y N 1.095 121.437 120.300 0.070 0.000 2.361 53 Y HA 0.437 4.999 4.550 0.019 0.000 0.337 53 Y C -2.372 173.623 175.900 0.158 0.000 0.965 53 Y CA -2.823 55.363 58.100 0.144 0.000 1.091 53 Y CB 0.494 39.059 38.460 0.175 0.000 1.182 53 Y HN 0.069 nan 8.280 nan 0.000 0.450 54 P HA 0.123 nan 4.420 nan 0.000 0.276 54 P C -0.398 177.143 177.300 0.401 0.000 1.235 54 P CA -0.053 63.230 63.100 0.306 0.000 0.772 54 P CB 1.520 33.415 31.700 0.324 0.000 0.871 55 T N 1.617 116.334 114.554 0.271 0.000 2.903 55 T HA 0.709 5.070 4.350 0.018 0.000 0.299 55 T C -0.983 173.818 174.700 0.169 0.000 1.093 55 T CA -0.753 61.508 62.100 0.269 0.000 1.002 55 T CB 1.047 70.033 68.868 0.196 0.000 1.127 55 T HN 0.193 nan 8.240 nan 0.000 0.488 56 L N 1.557 122.899 121.223 0.198 0.000 2.371 56 L HA 0.884 5.235 4.340 0.018 0.000 0.262 56 L C -0.287 176.624 176.870 0.069 0.000 1.006 56 L CA -1.385 53.519 54.840 0.107 0.000 0.818 56 L CB 2.243 44.385 42.059 0.138 0.000 1.354 56 L HN 1.035 nan 8.230 nan 0.000 0.415 57 A N 1.844 124.674 122.820 0.017 0.000 2.386 57 A HA 0.888 5.219 4.320 0.018 0.000 0.311 57 A C -1.183 176.373 177.584 -0.046 0.000 1.068 57 A CA -0.514 51.506 52.037 -0.028 0.000 0.743 57 A CB 1.902 20.895 19.000 -0.012 0.000 1.258 57 A HN 0.349 nan 8.150 nan 0.000 0.429 58 V N 1.618 121.454 119.914 -0.131 0.000 2.823 58 V HA 0.691 4.822 4.120 0.018 0.000 0.312 58 V C -0.079 175.986 176.094 -0.047 0.000 1.072 58 V CA -0.582 61.666 62.300 -0.087 0.000 0.937 58 V CB 1.964 33.575 31.823 -0.352 0.000 1.013 58 V HN 1.110 nan 8.190 nan 0.000 0.430 59 N N 0.166 118.965 118.700 0.165 0.000 3.355 59 N HA 0.308 5.059 4.740 0.018 0.000 0.238 59 N C -0.286 175.472 175.510 0.413 0.000 1.466 59 N CA -0.633 52.547 53.050 0.217 0.000 0.882 59 N CB 1.233 39.801 38.487 0.134 0.000 1.406 59 N HN 0.463 nan 8.380 nan 0.000 0.500 60 F N 1.349 121.432 119.950 0.221 0.000 2.149 60 F HA 0.490 5.028 4.527 0.018 0.000 0.294 60 F C 0.619 176.533 175.800 0.190 0.000 1.095 60 F CA 1.096 59.242 58.000 0.243 0.000 1.276 60 F CB -0.096 39.000 39.000 0.160 0.000 1.023 60 F HN 0.463 nan 8.300 nan 0.000 0.480 61 A N -0.176 122.664 122.820 0.035 0.000 2.337 61 A HA 0.399 4.730 4.320 0.018 0.000 0.331 61 A C 0.979 178.534 177.584 -0.048 0.000 1.137 61 A CA -0.292 51.657 52.037 -0.147 0.000 0.807 61 A CB 0.686 19.629 19.000 -0.095 0.000 1.250 61 A HN 0.390 nan 8.150 nan 0.000 0.468 62 E N 0.811 120.916 120.200 -0.158 0.000 2.085 62 E HA -0.197 4.164 4.350 0.018 0.000 0.194 62 E C 1.898 178.491 176.600 -0.011 0.000 0.994 62 E CA 1.483 57.873 56.400 -0.016 0.000 0.801 62 E CB -0.161 29.481 29.700 -0.096 0.000 0.743 62 E HN 0.648 nan 8.360 nan 0.000 0.453 63 S N 0.998 116.669 115.700 -0.049 0.000 2.372 63 S HA -0.169 4.312 4.470 0.018 0.000 0.227 63 S C 0.831 175.405 174.600 -0.043 0.000 1.044 63 S CA 1.168 59.338 58.200 -0.049 0.000 1.050 63 S CB -0.485 62.686 63.200 -0.047 0.000 0.901 63 S HN 0.168 nan 8.310 nan 0.000 0.447 68 L N 1.296 122.579 121.223 0.099 0.000 2.461 68 L HA 0.013 4.364 4.340 0.018 0.000 0.272 68 L C 1.306 178.192 176.870 0.027 0.000 1.197 68 L CA 0.733 55.600 54.840 0.044 0.000 0.836 68 L CB 0.813 42.889 42.059 0.029 0.000 1.105 68 L HN 0.248 nan 8.230 nan 0.000 0.477 69 Q N 0.479 120.279 119.800 -0.001 0.000 2.322 69 Q HA 0.097 4.448 4.340 0.018 0.000 0.250 69 Q C 0.934 176.923 176.000 -0.018 0.000 0.853 69 Q CA 0.515 56.310 55.803 -0.014 0.000 0.951 69 Q CB 0.590 29.307 28.738 -0.034 0.000 1.114 69 Q HN 0.581 nan 8.270 nan 0.000 0.523 70 N N -0.807 117.881 118.700 -0.019 0.000 2.273 70 N HA 0.215 4.966 4.740 0.018 0.000 0.192 70 N C -0.434 175.077 175.510 0.001 0.000 1.132 70 N CA 0.200 53.239 53.050 -0.018 0.000 0.887 70 N CB 1.300 39.763 38.487 -0.039 0.000 1.048 70 N HN 0.188 nan 8.380 nan 0.000 0.490 71 I N 3.654 124.229 120.570 0.008 0.000 2.291 71 I HA 0.239 4.419 4.170 0.018 0.000 0.290 71 I C 0.724 176.846 176.117 0.008 0.000 1.050 71 I CA -0.726 60.583 61.300 0.015 0.000 1.245 71 I CB 0.650 38.663 38.000 0.021 0.000 1.405 71 I HN -0.036 nan 8.210 nan 0.000 0.478 72 I N 3.262 123.835 120.570 0.004 0.000 2.993 72 I HA 0.023 4.204 4.170 0.018 0.000 0.286 72 I C 1.562 177.675 176.117 -0.006 0.000 1.215 72 I CA -0.253 61.046 61.300 -0.000 0.000 1.393 72 I CB 0.599 38.597 38.000 -0.003 0.000 1.371 72 I HN 0.706 nan 8.210 nan 0.000 0.602 73 K N 2.954 123.351 120.400 -0.005 0.000 2.074 73 K HA -0.264 4.067 4.320 0.018 0.000 0.209 73 K C 1.788 178.368 176.600 -0.034 0.000 1.048 73 K CA 2.364 58.646 56.287 -0.008 0.000 0.926 73 K CB -0.129 32.373 32.500 0.003 0.000 0.713 73 K HN 0.886 nan 8.250 nan 0.000 0.444 74 E N 0.297 120.476 120.200 -0.035 0.000 2.118 74 E HA -0.199 4.161 4.350 0.018 0.000 0.195 74 E C 0.798 177.354 176.600 -0.074 0.000 0.992 74 E CA 1.589 57.957 56.400 -0.054 0.000 0.804 74 E CB 0.056 29.731 29.700 -0.041 0.000 0.741 74 E HN 0.370 nan 8.360 nan 0.000 0.458 75 D N -0.006 120.361 120.400 -0.056 0.000 2.340 75 D HA -0.001 4.650 4.640 0.018 0.000 0.220 75 D C -0.045 176.224 176.300 -0.052 0.000 1.039 75 D CA 0.342 54.309 54.000 -0.056 0.000 0.866 75 D CB 0.004 40.784 40.800 -0.034 0.000 0.913 75 D HN 0.081 nan 8.370 nan 0.000 0.523 76 R N 1.364 121.823 120.500 -0.068 0.000 2.408 76 R HA 0.227 4.578 4.340 0.018 0.000 0.308 76 R C -0.128 176.071 176.300 -0.169 0.000 1.210 76 R CA -0.452 55.609 56.100 -0.065 0.000 1.115 76 R CB 0.835 31.120 30.300 -0.024 0.000 1.127 76 R HN -0.105 nan 8.270 nan 0.000 0.523 77 I N 4.559 125.044 120.570 -0.141 0.000 2.416 77 I HA 0.130 4.310 4.170 0.018 0.000 0.288 77 I C 0.418 176.435 176.117 -0.167 0.000 1.051 77 I CA -0.666 60.487 61.300 -0.245 0.000 1.375 77 I CB 0.074 38.040 38.000 -0.056 0.000 1.407 77 I HN 0.572 nan 8.210 nan 0.000 0.516 78 H N 4.521 123.496 119.070 -0.157 0.000 2.690 78 H HA 0.772 5.339 4.556 0.018 0.000 0.368 78 H C -1.385 173.783 175.328 -0.267 0.000 1.150 78 H CA -1.045 54.961 56.048 -0.070 0.000 1.174 78 H CB 1.137 30.846 29.762 -0.089 0.000 1.684 78 H HN 0.308 nan 8.280 nan 0.000 0.538 92 V N 0.820 120.684 119.914 -0.084 0.000 2.392 92 V HA -0.269 3.862 4.120 0.018 0.000 0.249 92 V C 2.615 178.659 176.094 -0.083 0.000 1.059 92 V CA 3.337 65.591 62.300 -0.076 0.000 1.051 92 V CB -0.569 31.211 31.823 -0.071 0.000 0.658 92 V HN 0.900 nan 8.190 nan 0.000 0.455 93 T N -1.024 113.464 114.554 -0.109 0.000 2.867 93 T HA -0.173 4.188 4.350 0.018 0.000 0.268 93 T C 1.609 176.281 174.700 -0.047 0.000 1.057 93 T CA 1.542 63.579 62.100 -0.104 0.000 1.136 93 T CB -0.364 68.442 68.868 -0.104 0.000 0.874 93 T HN 0.575 nan 8.240 nan 0.000 0.466 94 D N 1.190 121.554 120.400 -0.060 0.000 2.078 94 D HA -0.076 4.574 4.640 0.018 0.000 0.193 94 D C 2.253 178.507 176.300 -0.077 0.000 0.990 94 D CA 1.083 55.047 54.000 -0.059 0.000 0.827 94 D CB -0.469 40.288 40.800 -0.071 0.000 0.975 94 D HN 0.381 nan 8.370 nan 0.000 0.451 95 L N 0.037 121.163 121.223 -0.161 0.000 1.991 95 L HA -0.255 4.096 4.340 0.018 0.000 0.221 95 L C 2.578 179.261 176.870 -0.311 0.000 1.079 95 L CA 1.497 56.105 54.840 -0.386 0.000 0.778 95 L CB -0.651 40.936 42.059 -0.786 0.000 0.893 95 L HN 0.001 nan 8.230 nan 0.000 0.437 96 F N -0.532 119.277 119.950 -0.235 0.000 2.604 96 F HA -0.060 4.478 4.527 0.019 0.000 0.298 96 F C 1.036 176.776 175.800 -0.100 0.000 1.131 96 F CA -0.045 57.866 58.000 -0.149 0.000 1.457 96 F CB -0.658 38.179 39.000 -0.271 0.000 1.095 96 F HN 0.097 nan 8.300 nan 0.000 0.574 97 D N 2.932 123.364 120.400 0.054 0.000 2.363 97 D HA 0.021 4.672 4.640 0.018 0.000 0.263 97 D C -2.083 174.231 176.300 0.023 0.000 1.258 97 D CA -1.801 52.212 54.000 0.021 0.000 0.907 97 D CB 0.497 41.295 40.800 -0.003 0.000 1.107 97 D HN -0.054 nan 8.370 nan 0.000 0.495 98 P HA 0.011 nan 4.420 nan 0.000 0.235 98 P C -0.349 176.963 177.300 0.020 0.000 1.720 98 P CA 0.461 63.578 63.100 0.029 0.000 1.003 98 P CB 0.617 32.335 31.700 0.030 0.000 1.968 99 E N -0.499 119.712 120.200 0.017 0.000 2.428 99 E HA -0.075 4.286 4.350 0.018 0.000 0.285 99 E C 0.778 177.384 176.600 0.010 0.000 1.083 99 E CA 0.418 56.826 56.400 0.013 0.000 2.109 99 E CB -0.890 28.815 29.700 0.009 0.000 2.554 99 E HN -0.027 nan 8.360 nan 0.000 1.108 100 T N 1.188 115.744 114.554 0.004 0.000 3.658 100 T HA 0.192 4.553 4.350 0.018 0.000 0.250 100 T C -0.425 174.273 174.700 -0.002 0.000 1.060 100 T CA 1.033 63.132 62.100 -0.002 0.000 0.962 100 T CB -1.049 67.814 68.868 -0.009 0.000 1.075 100 T HN 0.169 nan 8.240 nan 0.000 0.610 101 N N 1.585 120.291 118.700 0.010 0.000 4.190 101 N HA 0.118 4.869 4.740 0.018 0.000 0.184 101 N C -3.308 172.232 175.510 0.051 0.000 1.230 101 N CA -0.792 52.272 53.050 0.023 0.000 0.927 101 N CB 1.765 40.249 38.487 -0.005 0.000 1.653 101 N HN 0.045 nan 8.380 nan 0.000 0.832 102 P HA 0.029 nan 4.420 nan 0.000 0.266 102 P C 0.264 177.604 177.300 0.067 0.000 1.193 102 P CA 0.461 63.590 63.100 0.049 0.000 0.770 102 P CB 0.484 32.206 31.700 0.038 0.000 0.836 103 N N 0.414 119.133 118.700 0.032 0.000 2.740 103 N HA -0.262 4.489 4.740 0.018 0.000 0.248 103 N C 0.935 176.461 175.510 0.026 0.000 1.062 103 N CA 0.558 53.605 53.050 -0.004 0.000 0.704 103 N CB -0.937 37.514 38.487 -0.059 0.000 0.968 103 N HN 0.543 nan 8.380 nan 0.000 0.547 104 A N 1.123 123.991 122.820 0.080 0.000 1.933 104 A HA -0.208 4.123 4.320 0.018 0.000 0.218 104 A C 1.962 179.594 177.584 0.081 0.000 1.175 104 A CA 1.693 53.802 52.037 0.120 0.000 0.628 104 A CB -0.415 18.624 19.000 0.065 0.000 0.814 104 A HN 0.789 nan 8.150 nan 0.000 0.444 105 N N 0.419 119.147 118.700 0.047 0.000 2.364 105 N HA -0.089 4.662 4.740 0.018 0.000 0.183 105 N C 1.704 177.229 175.510 0.025 0.000 1.022 105 N CA 1.515 54.596 53.050 0.051 0.000 0.883 105 N CB -0.993 37.518 38.487 0.041 0.000 0.965 105 N HN 0.335 nan 8.380 nan 0.000 0.438 106 G N 0.670 109.434 108.800 -0.060 0.000 2.459 106 G HA2 -0.265 3.705 3.960 0.018 0.000 0.217 106 G HA3 -0.265 3.705 3.960 0.018 0.000 0.217 106 G C 1.086 175.904 174.900 -0.136 0.000 1.183 106 G CA 0.771 45.775 45.100 -0.159 0.000 0.776 106 G HN 0.334 nan 8.290 nan 0.000 0.552 107 Y N -0.124 120.139 120.300 -0.060 0.000 2.224 107 Y HA 0.028 4.589 4.550 0.018 0.000 0.289 107 Y C 2.565 178.530 175.900 0.108 0.000 1.146 107 Y CA 0.747 58.805 58.100 -0.071 0.000 1.182 107 Y CB -0.565 37.432 38.460 -0.772 0.000 0.983 107 Y HN 0.182 nan 8.280 nan 0.000 0.524 108 L N 0.351 121.706 121.223 0.220 0.000 1.994 108 L HA -0.208 4.143 4.340 0.018 0.000 0.208 108 L C 1.852 178.909 176.870 0.311 0.000 1.071 108 L CA 1.947 56.980 54.840 0.321 0.000 0.745 108 L CB -0.792 41.395 42.059 0.213 0.000 0.892 108 L HN 0.131 nan 8.230 nan 0.000 0.431 109 D N -0.522 120.003 120.400 0.208 0.000 2.149 109 D HA -0.256 4.394 4.640 0.018 0.000 0.198 109 D C 2.098 178.514 176.300 0.193 0.000 0.990 109 D CA 1.435 55.538 54.000 0.172 0.000 0.839 109 D CB -0.067 40.788 40.800 0.092 0.000 0.948 109 D HN 0.355 nan 8.370 nan 0.000 0.460 110 K N 0.644 121.172 120.400 0.214 0.000 2.057 110 K HA -0.039 4.291 4.320 0.018 0.000 0.206 110 K C 2.274 179.066 176.600 0.320 0.000 1.050 110 K CA 0.422 56.831 56.287 0.204 0.000 0.935 110 K CB -0.231 32.367 32.500 0.163 0.000 0.715 110 K HN 0.039 nan 8.250 nan 0.000 0.439 111 L N 0.252 121.797 121.223 0.536 0.000 2.017 111 L HA -0.179 4.172 4.340 0.018 0.000 0.208 111 L C 2.320 179.472 176.870 0.470 0.000 1.073 111 L CA 1.600 56.811 54.840 0.618 0.000 0.745 111 L CB -0.462 41.984 42.059 0.645 0.000 0.894 111 L HN 0.350 nan 8.230 nan 0.000 0.432 112 A N -0.798 122.295 122.820 0.455 0.000 1.902 112 A HA -0.263 4.068 4.320 0.018 0.000 0.217 112 A C 2.094 179.775 177.584 0.161 0.000 1.181 112 A CA 1.711 53.924 52.037 0.294 0.000 0.623 112 A CB -0.480 18.659 19.000 0.231 0.000 0.818 112 A HN 0.614 nan 8.150 nan 0.000 0.443 113 Q N -0.858 119.034 119.800 0.154 0.000 2.046 113 Q HA -0.159 4.192 4.340 0.018 0.000 0.200 113 Q C 1.964 178.012 176.000 0.079 0.000 0.975 113 Q CA 1.272 57.129 55.803 0.090 0.000 0.836 113 Q CB -0.232 28.547 28.738 0.067 0.000 0.896 113 Q HN 0.582 nan 8.270 nan 0.000 0.428 114 E N 0.767 121.031 120.200 0.106 0.000 2.077 114 E HA -0.146 4.215 4.350 0.018 0.000 0.193 114 E C 2.048 178.679 176.600 0.051 0.000 0.989 114 E CA 0.773 57.210 56.400 0.061 0.000 0.800 114 E CB -0.127 29.622 29.700 0.081 0.000 0.746 114 E HN 0.181 nan 8.360 nan 0.000 0.452 115 L N 0.306 121.637 121.223 0.179 0.000 2.093 115 L HA -0.040 4.311 4.340 0.018 0.000 0.208 115 L C 2.319 179.318 176.870 0.216 0.000 1.085 115 L CA 1.856 56.868 54.840 0.287 0.000 0.755 115 L CB -1.046 41.265 42.059 0.421 0.000 0.904 115 L HN 0.175 nan 8.230 nan 0.000 0.435 116 G N -0.381 108.499 108.800 0.132 0.000 2.422 116 G HA2 -0.258 3.712 3.960 0.018 0.000 0.218 116 G HA3 -0.258 3.712 3.960 0.018 0.000 0.218 116 G C 1.659 176.591 174.900 0.053 0.000 1.140 116 G CA 0.812 45.972 45.100 0.100 0.000 0.775 116 G HN 0.519 nan 8.290 nan 0.000 0.545 117 R N -0.272 120.229 120.500 0.002 0.000 2.153 117 R HA 0.290 4.640 4.340 0.018 0.000 0.218 117 R C 2.071 178.314 176.300 -0.096 0.000 1.072 117 R CA 1.293 57.374 56.100 -0.032 0.000 0.990 117 R CB -0.138 30.142 30.300 -0.033 0.000 0.889 117 R HN 0.226 nan 8.270 nan 0.000 0.452 118 K N 0.484 120.741 120.400 -0.238 0.000 2.284 118 K HA 0.165 4.496 4.320 0.018 0.000 0.198 118 K C 0.397 176.737 176.600 -0.433 0.000 1.048 118 K CA 0.751 56.773 56.287 -0.441 0.000 0.987 118 K CB 0.244 32.282 32.500 -0.770 0.000 0.800 118 K HN 0.275 nan 8.250 nan 0.000 0.486 119 F N 0.048 120.082 119.950 0.141 0.000 2.639 119 F HA 0.309 4.848 4.527 0.020 0.000 0.302 119 F C 0.036 175.899 175.800 0.105 0.000 1.097 119 F CA -0.599 57.487 58.000 0.144 0.000 1.294 119 F CB 1.032 40.185 39.000 0.255 0.000 1.027 119 F HN -0.266 nan 8.300 nan 0.000 0.550 120 T N 0.369 115.031 114.554 0.179 0.000 2.893 120 T HA 0.257 4.618 4.350 0.018 0.000 0.291 120 T C -0.121 174.624 174.700 0.076 0.000 1.028 120 T CA -0.840 61.334 62.100 0.124 0.000 0.995 120 T CB 1.724 70.653 68.868 0.102 0.000 1.051 120 T HN 0.087 nan 8.240 nan 0.000 0.470 121 N N 1.500 120.237 118.700 0.063 0.000 2.386 121 N HA 0.221 4.972 4.740 0.018 0.000 0.291 121 N C 0.850 176.380 175.510 0.032 0.000 1.309 121 N CA -0.247 52.829 53.050 0.044 0.000 0.948 121 N CB 0.078 38.588 38.487 0.038 0.000 1.083 121 N HN 0.392 nan 8.380 nan 0.000 0.527 122 E N -1.042 119.173 120.200 0.024 0.000 2.107 122 E HA -0.110 4.251 4.350 0.018 0.000 0.191 122 E C 0.773 177.384 176.600 0.019 0.000 0.982 122 E CA 1.140 57.551 56.400 0.019 0.000 0.809 122 E CB -0.285 29.423 29.700 0.014 0.000 0.756 122 E HN 0.839 nan 8.360 nan 0.000 0.459 123 E N -0.544 119.668 120.200 0.020 0.000 2.359 123 E HA 0.156 4.517 4.350 0.018 0.000 0.187 123 E C 0.623 177.237 176.600 0.024 0.000 1.081 123 E CA 0.405 56.816 56.400 0.019 0.000 0.929 123 E CB 0.015 29.724 29.700 0.016 0.000 1.086 123 E HN 0.163 nan 8.360 nan 0.000 0.462 124 G N 1.257 110.074 108.800 0.030 0.000 2.148 124 G HA2 -0.315 3.656 3.960 0.018 0.000 0.254 124 G HA3 -0.315 3.656 3.960 0.018 0.000 0.254 124 G C -0.325 174.601 174.900 0.045 0.000 0.981 124 G CA 0.272 45.394 45.100 0.036 0.000 0.670 124 G HN 0.461 nan 8.290 nan 0.000 0.528 125 E N 0.121 120.348 120.200 0.045 0.000 2.227 125 E HA 0.464 4.825 4.350 0.018 0.000 0.282 125 E C 0.547 177.187 176.600 0.068 0.000 1.015 125 E CA -0.883 55.546 56.400 0.048 0.000 0.823 125 E CB 2.163 31.883 29.700 0.035 0.000 1.081 125 E HN 0.115 nan 8.360 nan 0.000 0.396 126 V N 4.473 124.434 119.914 0.077 0.000 2.599 126 V HA -0.062 4.069 4.120 0.018 0.000 0.300 126 V C 1.189 177.325 176.094 0.069 0.000 1.034 126 V CA 0.534 62.894 62.300 0.100 0.000 1.115 126 V CB 0.001 31.880 31.823 0.094 0.000 0.934 126 V HN 0.665 nan 8.190 nan 0.000 0.485 127 I N 3.279 123.905 120.570 0.094 0.000 3.904 127 I HA 0.356 4.536 4.170 0.018 0.000 0.333 127 I C 0.230 176.374 176.117 0.044 0.000 1.361 127 I CA -0.109 61.235 61.300 0.073 0.000 1.116 127 I CB 0.429 38.492 38.000 0.105 0.000 1.028 127 I HN 0.428 nan 8.210 nan 0.000 0.398 128 V N -3.034 116.863 119.914 -0.028 0.000 3.001 128 V HA 0.555 4.685 4.120 0.018 0.000 0.314 128 V C -0.168 175.817 176.094 -0.183 0.000 1.099 128 V CA -0.527 61.698 62.300 -0.125 0.000 0.989 128 V CB 2.138 33.781 31.823 -0.301 0.000 1.040 128 V HN -0.023 nan 8.190 nan 0.000 0.434 129 D N 0.365 120.663 120.400 -0.171 0.000 2.338 129 D HA 0.149 4.799 4.640 0.018 0.000 0.208 129 D C 0.547 176.750 176.300 -0.162 0.000 0.997 129 D CA 0.951 54.867 54.000 -0.141 0.000 0.880 129 D CB 0.869 41.599 40.800 -0.116 0.000 0.980 129 D HN 0.764 nan 8.370 nan 0.000 0.509 130 Q N -0.431 119.233 119.800 -0.226 0.000 2.479 130 Q HA 0.228 4.579 4.340 0.018 0.000 0.276 130 Q C -1.792 174.049 176.000 -0.266 0.000 0.989 130 Q CA -0.542 55.167 55.803 -0.157 0.000 0.864 130 Q CB 1.157 29.934 28.738 0.065 0.000 1.444 130 Q HN -0.205 nan 8.270 nan 0.000 0.388 131 F N 2.276 122.164 119.950 -0.103 0.000 2.404 131 F HA 0.420 4.957 4.527 0.017 0.000 0.345 131 F C -0.050 175.585 175.800 -0.274 0.000 1.110 131 F CA -0.749 57.112 58.000 -0.232 0.000 1.130 131 F CB 1.017 39.825 39.000 -0.321 0.000 1.129 131 F HN 0.378 nan 8.300 nan 0.000 0.500 132 L N 5.770 126.864 121.223 -0.215 0.000 2.277 132 L HA 0.516 4.867 4.340 0.018 0.000 0.284 132 L C -0.751 175.940 176.870 -0.299 0.000 1.028 132 L CA -0.359 54.215 54.840 -0.445 0.000 0.835 132 L CB 0.189 41.654 42.059 -0.990 0.000 1.215 132 L HN 0.448 nan 8.230 nan 0.000 0.425 133 I N 4.767 125.212 120.570 -0.208 0.000 2.312 133 I HA 0.280 4.461 4.170 0.018 0.000 0.290 133 I C -0.474 175.581 176.117 -0.104 0.000 1.008 133 I CA -0.377 60.850 61.300 -0.122 0.000 1.226 133 I CB 0.823 38.779 38.000 -0.073 0.000 1.371 133 I HN 0.524 nan 8.210 nan 0.000 0.468 134 C N 7.604 126.853 119.300 -0.086 0.000 2.341 134 C HA 0.824 5.294 4.460 0.018 0.000 0.338 134 C C -0.064 174.911 174.990 -0.026 0.000 1.257 134 C CA -0.615 58.379 59.018 -0.039 0.000 1.883 134 C CB 0.214 27.955 27.740 0.001 0.000 2.334 134 C HN 0.684 nan 8.230 nan 0.000 0.524 135 L N 0.936 122.160 121.223 0.001 0.000 2.653 135 L HA 0.905 5.256 4.340 0.018 0.000 0.257 135 L C -0.454 176.432 176.870 0.027 0.000 0.969 135 L CA -0.450 54.398 54.840 0.012 0.000 0.869 135 L CB 1.143 43.226 42.059 0.040 0.000 1.439 135 L HN 0.685 nan 8.230 nan 0.000 0.414 136 G N 0.739 109.554 108.800 0.025 0.000 2.347 136 G HA2 0.717 4.688 3.960 0.018 0.000 0.314 136 G HA3 0.717 4.688 3.960 0.018 0.000 0.314 136 G C -0.254 174.670 174.900 0.040 0.000 1.126 136 G CA -0.176 44.943 45.100 0.031 0.000 0.929 136 G HN 1.039 nan 8.290 nan 0.000 0.441 137 A N 1.454 124.302 122.820 0.047 0.000 2.407 137 A HA 0.716 5.047 4.320 0.018 0.000 0.248 137 A C 1.473 179.079 177.584 0.036 0.000 1.082 137 A CA 0.838 52.903 52.037 0.046 0.000 0.785 137 A CB 0.452 19.484 19.000 0.053 0.000 1.020 137 A HN 2.321 nan 8.150 nan 0.000 0.489 138 G N 0.648 109.465 108.800 0.028 0.000 2.313 138 G HA2 0.007 3.978 3.960 0.018 0.000 0.215 138 G HA3 0.007 3.978 3.960 0.018 0.000 0.215 138 G C 0.963 175.875 174.900 0.019 0.000 1.023 138 G CA 0.377 45.488 45.100 0.019 0.000 0.626 138 G HN 1.859 nan 8.290 nan 0.000 0.503 139 G N -0.249 108.566 108.800 0.026 0.000 2.553 139 G HA2 0.569 4.540 3.960 0.018 0.000 0.278 139 G HA3 0.569 4.540 3.960 0.018 0.000 0.278 139 G C 1.226 176.141 174.900 0.025 0.000 1.349 139 G CA 0.583 45.698 45.100 0.025 0.000 1.037 139 G HN 1.194 nan 8.290 nan 0.000 0.508 140 G N -1.673 107.142 108.800 0.025 0.000 2.508 140 G HA2 0.005 3.976 3.960 0.018 0.000 0.212 140 G HA3 0.005 3.976 3.960 0.018 0.000 0.212 140 G C 1.625 176.551 174.900 0.043 0.000 1.206 140 G CA 1.086 46.198 45.100 0.019 0.000 0.822 140 G HN 0.458 nan 8.290 nan 0.000 0.550 141 V N 1.838 121.792 119.914 0.067 0.000 2.515 141 V HA -0.013 4.118 4.120 0.018 0.000 0.250 141 V C 3.039 179.233 176.094 0.167 0.000 1.058 141 V CA 1.814 64.195 62.300 0.134 0.000 1.064 141 V CB -0.882 31.027 31.823 0.143 0.000 0.675 141 V HN 0.423 nan 8.190 nan 0.000 0.461 142 G N 1.002 109.862 108.800 0.101 0.000 2.524 142 G HA2 -0.300 3.671 3.960 0.018 0.000 0.215 142 G HA3 -0.300 3.671 3.960 0.018 0.000 0.215 142 G C 1.818 176.786 174.900 0.113 0.000 1.239 142 G CA 1.892 47.049 45.100 0.096 0.000 0.798 142 G HN 0.536 nan 8.290 nan 0.000 0.557 143 T N -0.587 114.011 114.554 0.073 0.000 2.759 143 T HA -0.002 4.359 4.350 0.018 0.000 0.269 143 T C 2.447 177.174 174.700 0.045 0.000 1.042 143 T CA 1.788 63.921 62.100 0.054 0.000 1.140 143 T CB -0.907 67.981 68.868 0.034 0.000 0.864 143 T HN 0.353 nan 8.240 nan 0.000 0.455 144 G N -0.155 108.673 108.800 0.047 0.000 2.440 144 G HA2 -0.188 3.783 3.960 0.018 0.000 0.218 144 G HA3 -0.188 3.783 3.960 0.018 0.000 0.218 144 G C 1.288 176.161 174.900 -0.045 0.000 1.154 144 G CA 0.633 45.732 45.100 -0.002 0.000 0.767 144 G HN 0.587 nan 8.290 nan 0.000 0.552 145 W N 1.213 122.458 121.300 -0.093 0.000 2.381 145 W HA 0.124 4.795 4.660 0.018 0.000 0.301 145 W C 2.766 179.210 176.519 -0.125 0.000 1.205 145 W CA 1.431 58.698 57.345 -0.129 0.000 1.285 145 W CB -0.430 28.977 29.460 -0.088 0.000 1.133 145 W HN 0.182 nan 8.180 nan 0.000 0.521 146 G N -1.088 107.784 108.800 0.120 0.000 2.476 146 G HA2 -0.364 3.606 3.960 0.018 0.000 0.218 146 G HA3 -0.364 3.606 3.960 0.018 0.000 0.218 146 G C 1.632 176.494 174.900 -0.064 0.000 1.164 146 G CA 1.443 46.561 45.100 0.031 0.000 0.768 146 G HN 0.255 nan 8.290 nan 0.000 0.560 147 S N -0.203 115.453 115.700 -0.074 0.000 2.382 147 S HA -0.085 4.395 4.470 0.018 0.000 0.228 147 S C 2.305 176.795 174.600 -0.183 0.000 1.027 147 S CA 1.386 59.526 58.200 -0.100 0.000 0.991 147 S CB -0.269 62.886 63.200 -0.075 0.000 0.823 147 S HN 0.284 nan 8.310 nan 0.000 0.469 148 L N 1.544 122.583 121.223 -0.306 0.000 2.056 148 L HA 0.041 4.392 4.340 0.018 0.000 0.207 148 L C 2.228 178.833 176.870 -0.440 0.000 1.078 148 L CA 1.610 56.154 54.840 -0.494 0.000 0.749 148 L CB -0.831 40.678 42.059 -0.917 0.000 0.901 148 L HN 0.185 nan 8.230 nan 0.000 0.433 149 V N -0.499 119.208 119.914 -0.344 0.000 2.332 149 V HA -0.295 3.836 4.120 0.018 0.000 0.248 149 V C 2.590 178.591 176.094 -0.155 0.000 1.055 149 V CA 1.694 63.885 62.300 -0.182 0.000 1.038 149 V CB -0.627 31.124 31.823 -0.120 0.000 0.651 149 V HN 0.390 nan 8.190 nan 0.000 0.450 150 L N -0.367 120.736 121.223 -0.199 0.000 2.012 150 L HA -0.197 4.154 4.340 0.018 0.000 0.210 150 L C 2.493 179.330 176.870 -0.055 0.000 1.073 150 L CA 1.966 56.678 54.840 -0.213 0.000 0.748 150 L CB -1.024 40.946 42.059 -0.149 0.000 0.891 150 L HN 0.349 nan 8.230 nan 0.000 0.431 151 Q N -0.758 118.999 119.800 -0.071 0.000 2.170 151 Q HA -0.130 4.221 4.340 0.018 0.000 0.203 151 Q C 2.151 178.131 176.000 -0.033 0.000 0.976 151 Q CA 1.496 57.278 55.803 -0.035 0.000 0.858 151 Q CB -0.259 28.423 28.738 -0.094 0.000 0.907 151 Q HN 0.510 nan 8.270 nan 0.000 0.433 152 L N -0.775 120.395 121.223 -0.089 0.000 2.109 152 L HA -0.105 4.246 4.340 0.018 0.000 0.207 152 L C 2.176 179.155 176.870 0.182 0.000 1.086 152 L CA 0.822 55.618 54.840 -0.073 0.000 0.760 152 L CB -0.396 41.517 42.059 -0.244 0.000 0.910 152 L HN 0.229 nan 8.230 nan 0.000 0.437 153 I N -0.336 120.375 120.570 0.235 0.000 2.179 153 I HA -0.272 3.909 4.170 0.018 0.000 0.242 153 I C 2.644 178.940 176.117 0.299 0.000 1.088 153 I CA 1.251 62.721 61.300 0.283 0.000 1.357 153 I CB -0.337 37.704 38.000 0.069 0.000 1.051 153 I HN 0.167 nan 8.210 nan 0.000 0.409 154 R N 0.756 121.440 120.500 0.306 0.000 2.159 154 R HA -0.154 4.197 4.340 0.018 0.000 0.237 154 R C 1.434 177.835 176.300 0.168 0.000 1.131 154 R CA 1.097 57.355 56.100 0.263 0.000 0.982 154 R CB -0.218 30.211 30.300 0.216 0.000 0.868 154 R HN 0.464 nan 8.270 nan 0.000 0.453 155 E N 0.517 120.805 120.200 0.145 0.000 2.437 155 E HA -0.009 4.352 4.350 0.018 0.000 0.189 155 E C -0.439 176.249 176.600 0.146 0.000 1.054 155 E CA -0.132 56.339 56.400 0.118 0.000 0.874 155 E CB 0.411 30.159 29.700 0.080 0.000 1.011 155 E HN 0.207 nan 8.360 nan 0.000 0.474 156 Q N -1.218 118.689 119.800 0.180 0.000 2.475 156 Q HA -0.264 4.086 4.340 0.018 0.000 0.280 156 Q C 0.500 176.585 176.000 0.143 0.000 1.234 156 Q CA 0.300 56.206 55.803 0.172 0.000 0.873 156 Q CB -1.899 26.916 28.738 0.129 0.000 1.256 156 Q HN 0.413 nan 8.270 nan 0.000 0.475 157 F N 0.178 120.101 119.950 -0.045 0.000 2.128 157 F HA 0.021 4.558 4.527 0.017 0.000 0.295 157 F C 0.699 176.292 175.800 -0.346 0.000 1.100 157 F CA 0.971 58.820 58.000 -0.251 0.000 1.260 157 F CB 0.286 39.003 39.000 -0.472 0.000 1.009 157 F HN 0.098 nan 8.300 nan 0.000 0.476 158 F N 2.115 122.060 119.950 -0.007 0.000 2.412 158 F HA 0.252 4.790 4.527 0.018 0.000 0.348 158 F C -1.065 174.737 175.800 0.003 0.000 1.102 158 F CA -2.048 55.858 58.000 -0.157 0.000 1.196 158 F CB -0.082 38.790 39.000 -0.213 0.000 1.144 158 F HN -0.087 nan 8.300 nan 0.000 0.541 159 P HA 0.089 nan 4.420 nan 0.000 0.245 159 P C -0.330 177.138 177.300 0.279 0.000 1.206 159 P CA 0.550 63.781 63.100 0.219 0.000 0.781 159 P CB 0.224 32.036 31.700 0.186 0.000 0.994 160 C N -0.917 118.657 119.300 0.456 0.000 3.285 160 C HA 0.565 5.036 4.460 0.018 0.000 0.320 160 C C -2.569 172.613 174.990 0.320 0.000 1.411 160 C CA -1.752 57.454 59.018 0.315 0.000 1.429 160 C CB 1.616 29.452 27.740 0.159 0.000 1.812 160 C HN 0.020 nan 8.230 nan 0.000 0.454 161 P HA 0.319 nan 4.420 nan 0.000 0.272 161 P C -1.151 176.203 177.300 0.090 0.000 1.230 161 P CA -0.096 63.056 63.100 0.088 0.000 0.788 161 P CB 0.494 32.212 31.700 0.029 0.000 0.949 162 V N 0.865 120.747 119.914 -0.052 0.000 2.604 162 V HA 0.666 4.797 4.120 0.018 0.000 0.305 162 V C -0.369 175.632 176.094 -0.154 0.000 1.043 162 V CA -0.233 61.979 62.300 -0.147 0.000 0.888 162 V CB 1.755 33.312 31.823 -0.442 0.000 0.995 162 V HN 0.621 nan 8.190 nan 0.000 0.429 166 I N 3.420 124.041 120.570 0.085 0.000 2.465 166 I HA 0.604 4.785 4.170 0.018 0.000 0.291 166 I C 0.092 176.263 176.117 0.090 0.000 1.014 166 I CA -0.676 60.674 61.300 0.083 0.000 1.093 166 I CB 2.338 40.398 38.000 0.101 0.000 1.267 166 I HN 0.702 nan 8.210 nan 0.000 0.431 167 S N 7.039 122.779 115.700 0.067 0.000 2.541 167 S HA 0.717 5.198 4.470 0.018 0.000 0.283 167 S C -0.633 174.007 174.600 0.066 0.000 1.196 167 S CA -0.768 57.471 58.200 0.066 0.000 1.062 167 S CB 1.209 64.444 63.200 0.058 0.000 1.009 167 S HN 0.490 nan 8.310 nan 0.000 0.502 168 L N 3.703 124.964 121.223 0.062 0.000 2.322 168 L HA 0.556 4.907 4.340 0.018 0.000 0.279 168 L C -1.833 175.067 176.870 0.049 0.000 1.036 168 L CA -2.432 52.434 54.840 0.043 0.000 0.807 168 L CB 1.721 43.792 42.059 0.020 0.000 1.226 168 L HN 0.551 nan 8.230 nan 0.000 0.433 169 P HA 0.291 nan 4.420 nan 0.000 0.307 169 P C -0.866 176.447 177.300 0.022 0.000 1.306 169 P CA -0.265 62.861 63.100 0.043 0.000 0.742 169 P CB 1.353 33.069 31.700 0.028 0.000 1.349 170 S N -5.433 110.279 115.700 0.021 0.000 2.683 170 S HA 0.463 4.944 4.470 0.018 0.000 0.278 170 S C 0.449 175.050 174.600 0.003 0.000 1.059 170 S CA 0.043 58.240 58.200 -0.004 0.000 0.847 170 S CB 0.178 63.367 63.200 -0.020 0.000 1.078 170 S HN 0.917 nan 8.310 nan 0.000 0.456 171 G N 0.483 109.274 108.800 -0.014 0.000 2.245 171 G HA2 -0.167 3.804 3.960 0.018 0.000 0.264 171 G HA3 -0.167 3.804 3.960 0.018 0.000 0.264 171 G C -0.275 174.621 174.900 -0.005 0.000 0.985 171 G CA 0.780 45.874 45.100 -0.010 0.000 0.625 171 G HN 1.292 nan 8.290 nan 0.000 0.536 172 D N -0.231 120.166 120.400 -0.005 0.000 2.542 172 D HA 0.480 5.131 4.640 0.018 0.000 0.252 172 D C -0.626 175.665 176.300 -0.014 0.000 1.222 172 D CA -1.737 52.260 54.000 -0.005 0.000 0.895 172 D CB 2.019 42.822 40.800 0.005 0.000 1.207 172 D HN 0.050 nan 8.370 nan 0.000 0.558 173 P HA -0.126 nan 4.420 nan 0.000 0.216 173 P C 0.629 177.915 177.300 -0.024 0.000 1.150 173 P CA 0.938 64.023 63.100 -0.025 0.000 0.837 173 P CB 0.653 32.339 31.700 -0.022 0.000 0.786 174 D N 0.245 120.636 120.400 -0.016 0.000 2.144 174 D HA -0.125 4.525 4.640 0.018 0.000 0.200 174 D C 1.971 178.264 176.300 -0.012 0.000 0.978 174 D CA 1.067 55.059 54.000 -0.013 0.000 0.833 174 D CB -0.114 40.681 40.800 -0.008 0.000 0.961 174 D HN 0.393 nan 8.370 nan 0.000 0.470 175 E N 0.450 120.644 120.200 -0.009 0.000 2.107 175 E HA -0.061 4.300 4.350 0.018 0.000 0.191 175 E C 2.380 178.970 176.600 -0.016 0.000 0.982 175 E CA 0.245 56.642 56.400 -0.004 0.000 0.809 175 E CB 0.112 29.816 29.700 0.006 0.000 0.756 175 E HN 0.256 nan 8.360 nan 0.000 0.459 176 I N 1.960 122.511 120.570 -0.030 0.000 2.127 176 I HA -0.323 3.857 4.170 0.018 0.000 0.241 176 I C 2.565 178.640 176.117 -0.070 0.000 1.075 176 I CA 1.010 62.276 61.300 -0.057 0.000 1.334 176 I CB -0.411 37.547 38.000 -0.070 0.000 1.040 176 I HN 0.184 nan 8.210 nan 0.000 0.405 177 N N 1.279 119.946 118.700 -0.056 0.000 2.104 177 N HA -0.235 4.516 4.740 0.018 0.000 0.190 177 N C 1.544 177.036 175.510 -0.031 0.000 1.024 177 N CA 1.920 54.939 53.050 -0.051 0.000 0.853 177 N CB -0.266 38.201 38.487 -0.033 0.000 1.008 177 N HN 0.479 nan 8.380 nan 0.000 0.424 178 N N 0.064 118.753 118.700 -0.018 0.000 2.120 178 N HA -0.086 4.664 4.740 0.018 0.000 0.188 178 N C 1.853 177.367 175.510 0.007 0.000 1.024 178 N CA 1.075 54.124 53.050 -0.002 0.000 0.852 178 N CB -0.110 38.378 38.487 0.002 0.000 1.003 178 N HN 0.283 nan 8.380 nan 0.000 0.424 179 A N 1.226 124.045 122.820 -0.003 0.000 1.898 179 A HA -0.049 4.282 4.320 0.018 0.000 0.216 179 A C 2.102 179.696 177.584 0.017 0.000 1.181 179 A CA 0.900 52.943 52.037 0.011 0.000 0.620 179 A CB -0.629 18.368 19.000 -0.004 0.000 0.819 179 A HN 0.162 nan 8.150 nan 0.000 0.442 180 L N -0.415 120.778 121.223 -0.050 0.000 2.131 180 L HA -0.144 4.206 4.340 0.018 0.000 0.210 180 L C 2.446 179.388 176.870 0.120 0.000 1.092 180 L CA 0.821 55.620 54.840 -0.068 0.000 0.759 180 L CB -0.633 41.246 42.059 -0.300 0.000 0.903 180 L HN 0.233 nan 8.230 nan 0.000 0.435 181 V N -0.022 119.932 119.914 0.067 0.000 2.307 181 V HA -0.296 3.835 4.120 0.018 0.000 0.245 181 V C 2.390 178.543 176.094 0.098 0.000 1.045 181 V CA 1.572 63.921 62.300 0.082 0.000 1.024 181 V CB -0.308 31.540 31.823 0.041 0.000 0.651 181 V HN 0.351 nan 8.190 nan 0.000 0.449 182 L N -0.549 120.725 121.223 0.084 0.000 1.989 182 L HA -0.206 4.145 4.340 0.018 0.000 0.211 182 L C 2.447 179.398 176.870 0.134 0.000 1.071 182 L CA 1.926 56.817 54.840 0.085 0.000 0.749 182 L CB -0.305 41.795 42.059 0.070 0.000 0.890 182 L HN 0.307 nan 8.230 nan 0.000 0.431 183 L N -0.968 120.369 121.223 0.190 0.000 2.081 183 L HA -0.286 4.065 4.340 0.018 0.000 0.212 183 L C 2.781 179.790 176.870 0.231 0.000 1.080 183 L CA 1.573 56.573 54.840 0.266 0.000 0.754 183 L CB -0.640 41.633 42.059 0.356 0.000 0.893 183 L HN 0.299 nan 8.230 nan 0.000 0.433 184 S N -0.515 115.318 115.700 0.222 0.000 2.383 184 S HA -0.183 4.298 4.470 0.018 0.000 0.227 184 S C 1.839 176.506 174.600 0.111 0.000 1.026 184 S CA 1.302 59.582 58.200 0.134 0.000 0.981 184 S CB -0.053 63.243 63.200 0.160 0.000 0.818 184 S HN 0.446 nan 8.310 nan 0.000 0.472 185 E N 0.237 120.506 120.200 0.115 0.000 2.107 185 E HA -0.011 4.350 4.350 0.018 0.000 0.191 185 E C 1.978 178.654 176.600 0.126 0.000 0.982 185 E CA 1.071 57.532 56.400 0.102 0.000 0.809 185 E CB -0.123 29.620 29.700 0.072 0.000 0.756 185 E HN 0.550 nan 8.360 nan 0.000 0.459 186 I N 1.446 122.089 120.570 0.123 0.000 2.163 186 I HA -0.258 3.922 4.170 0.018 0.000 0.240 186 I C 2.479 178.688 176.117 0.153 0.000 1.081 186 I CA 1.081 62.443 61.300 0.103 0.000 1.353 186 I CB -0.241 37.823 38.000 0.107 0.000 1.054 186 I HN 0.140 nan 8.210 nan 0.000 0.407 187 D N 1.000 121.514 120.400 0.191 0.000 2.104 187 D HA -0.284 4.367 4.640 0.018 0.000 0.194 187 D C 2.005 178.381 176.300 0.127 0.000 0.994 187 D CA 1.680 55.788 54.000 0.181 0.000 0.830 187 D CB -0.030 40.848 40.800 0.130 0.000 0.959 187 D HN 0.397 nan 8.370 nan 0.000 0.452 188 E N -0.977 119.290 120.200 0.111 0.000 2.051 188 E HA -0.160 4.201 4.350 0.018 0.000 0.192 188 E C 1.110 177.767 176.600 0.095 0.000 0.991 188 E CA 0.099 56.549 56.400 0.083 0.000 0.799 188 E CB -0.226 29.517 29.700 0.073 0.000 0.748 188 E HN 0.223 nan 8.360 nan 0.000 0.449 192 E N 1.859 122.016 120.200 -0.071 0.000 2.072 192 E HA -0.222 4.138 4.350 0.018 0.000 0.191 192 E C 1.801 178.355 176.600 -0.076 0.000 0.985 192 E CA 1.608 57.948 56.400 -0.099 0.000 0.801 192 E CB 0.201 29.794 29.700 -0.178 0.000 0.750 192 E HN 0.252 nan 8.360 nan 0.000 0.452 193 Q N 0.435 120.151 119.800 -0.141 0.000 2.084 193 Q HA -0.227 4.124 4.340 0.018 0.000 0.202 193 Q C 1.715 177.803 176.000 0.147 0.000 0.978 193 Q CA 1.949 57.753 55.803 0.001 0.000 0.844 193 Q CB -0.113 28.549 28.738 -0.125 0.000 0.898 193 Q HN 0.188 nan 8.270 nan 0.000 0.426 194 D N -0.094 120.348 120.400 0.070 0.000 2.178 194 D HA -0.165 4.486 4.640 0.018 0.000 0.202 194 D C 1.952 178.305 176.300 0.090 0.000 0.974 194 D CA 1.025 55.076 54.000 0.084 0.000 0.841 194 D CB -0.009 40.826 40.800 0.057 0.000 0.953 194 D HN 0.217 nan 8.370 nan 0.000 0.478 195 R N -0.493 120.045 120.500 0.063 0.000 2.075 195 R HA 0.060 4.411 4.340 0.018 0.000 0.226 195 R C 2.280 178.602 176.300 0.036 0.000 1.114 195 R CA 0.618 56.741 56.100 0.039 0.000 0.972 195 R CB -0.050 30.258 30.300 0.014 0.000 0.869 195 R HN 0.236 nan 8.270 nan 0.000 0.437 196 L N -0.174 121.082 121.223 0.055 0.000 2.179 196 L HA 0.075 4.426 4.340 0.018 0.000 0.208 196 L C 0.208 177.001 176.870 -0.128 0.000 1.096 196 L CA 0.359 55.175 54.840 -0.040 0.000 0.779 196 L CB -0.052 41.960 42.059 -0.077 0.000 0.922 196 L HN 0.012 nan 8.230 nan 0.000 0.443 197 F N -0.101 119.841 119.950 -0.013 0.000 2.425 197 F HA 0.490 5.022 4.527 0.009 0.000 0.331 197 F C 1.168 176.972 175.800 0.006 0.000 1.085 197 F CA -0.931 57.070 58.000 0.001 0.000 1.028 197 F CB 0.850 39.857 39.000 0.011 0.000 1.177 197 F HN -0.228 nan 8.300 nan 0.000 0.487 198 G N 1.212 110.109 108.800 0.160 0.000 2.569 198 G HA2 0.012 3.983 3.960 0.018 0.000 0.249 198 G HA3 0.012 3.983 3.960 0.018 0.000 0.249 198 G C 0.675 175.644 174.900 0.115 0.000 1.216 198 G CA -0.557 44.603 45.100 0.101 0.000 0.845 198 G HN 0.674 nan 8.290 nan 0.000 0.568 199 N N -0.151 118.597 118.700 0.080 0.000 2.519 199 N HA -0.115 4.636 4.740 0.018 0.000 0.186 199 N C 1.845 177.393 175.510 0.063 0.000 1.062 199 N CA 1.129 54.222 53.050 0.071 0.000 0.910 199 N CB 0.386 38.908 38.487 0.059 0.000 0.958 199 N HN 0.393 nan 8.380 nan 0.000 0.445 200 S N -0.178 115.560 115.700 0.064 0.000 2.539 200 S HA 0.087 4.568 4.470 0.018 0.000 0.221 200 S C -0.250 174.387 174.600 0.062 0.000 0.987 200 S CA -0.561 57.669 58.200 0.051 0.000 0.929 200 S CB 0.238 63.461 63.200 0.037 0.000 0.832 200 S HN 0.059 nan 8.310 nan 0.000 0.492 201 D N 1.385 121.845 120.400 0.100 0.000 2.253 201 D HA 0.291 4.942 4.640 0.018 0.000 0.249 201 D C 0.047 176.407 176.300 0.100 0.000 1.049 201 D CA -0.335 53.744 54.000 0.132 0.000 0.929 201 D CB 0.948 41.897 40.800 0.248 0.000 1.176 201 D HN 0.274 nan 8.370 nan 0.000 0.437 202 I N 1.416 122.036 120.570 0.082 0.000 2.618 202 I HA -0.050 4.131 4.170 0.018 0.000 0.284 202 I C 0.629 176.710 176.117 -0.059 0.000 1.146 202 I CA 0.200 61.514 61.300 0.022 0.000 1.425 202 I CB 0.331 38.350 38.000 0.033 0.000 1.383 202 I HN -0.063 nan 8.210 nan 0.000 0.562 203 K N 8.763 129.070 120.400 -0.155 0.000 2.130 203 K HA 0.319 4.650 4.320 0.018 0.000 0.268 203 K C -1.545 174.909 176.600 -0.243 0.000 0.983 203 K CA -1.682 54.377 56.287 -0.380 0.000 0.893 203 K CB 0.783 33.099 32.500 -0.307 0.000 1.066 203 K HN 0.212 nan 8.250 nan 0.000 0.450 204 P HA -0.154 nan 4.420 nan 0.000 0.218 204 P C -0.091 177.178 177.300 -0.051 0.000 1.148 204 P CA 0.791 63.862 63.100 -0.049 0.000 0.822 204 P CB 0.284 32.028 31.700 0.072 0.000 0.784 205 L N -0.704 120.484 121.223 -0.058 0.000 2.297 205 L HA 0.564 4.914 4.340 0.018 0.000 0.277 205 L C 1.342 178.143 176.870 -0.114 0.000 1.040 205 L CA -0.905 53.847 54.840 -0.147 0.000 0.867 205 L CB 0.257 42.171 42.059 -0.242 0.000 1.244 205 L HN -0.179 nan 8.230 nan 0.000 0.433 206 A N 4.720 127.478 122.820 -0.102 0.000 1.865 206 A HA -0.079 4.252 4.320 0.018 0.000 0.217 206 A C 0.754 178.295 177.584 -0.071 0.000 1.191 206 A CA 1.754 53.752 52.037 -0.065 0.000 0.623 206 A CB -0.520 18.465 19.000 -0.025 0.000 0.826 206 A HN 0.877 nan 8.150 nan 0.000 0.444 207 N N -3.914 114.725 118.700 -0.102 0.000 3.355 207 N HA 0.383 5.133 4.740 0.018 0.000 0.238 207 N C -1.925 173.486 175.510 -0.165 0.000 1.466 207 N CA -0.583 52.395 53.050 -0.121 0.000 0.882 207 N CB 1.271 39.728 38.487 -0.050 0.000 1.406 207 N HN 0.004 nan 8.380 nan 0.000 0.500 208 V N 1.002 120.796 119.914 -0.200 0.000 2.525 208 V HA 0.478 4.609 4.120 0.018 0.000 0.299 208 V C -0.476 175.656 176.094 0.062 0.000 1.034 208 V CA -0.566 61.646 62.300 -0.146 0.000 0.863 208 V CB 1.439 33.059 31.823 -0.338 0.000 0.999 208 V HN 0.559 nan 8.190 nan 0.000 0.423 209 I N 5.846 126.493 120.570 0.128 0.000 2.354 209 I HA 0.491 4.672 4.170 0.018 0.000 0.286 209 I C -0.051 176.249 176.117 0.304 0.000 1.007 209 I CA -0.842 60.607 61.300 0.248 0.000 1.167 209 I CB 1.771 39.907 38.000 0.227 0.000 1.320 209 I HN 0.520 nan 8.210 nan 0.000 0.458 210 V N 3.634 123.781 119.914 0.389 0.000 2.612 210 V HA 0.612 4.743 4.120 0.018 0.000 0.301 210 V C -0.379 175.864 176.094 0.249 0.000 1.046 210 V CA -0.481 61.994 62.300 0.292 0.000 0.946 210 V CB 1.719 33.697 31.823 0.258 0.000 1.003 210 V HN 0.654 nan 8.190 nan 0.000 0.459 211 N N 1.996 120.772 118.700 0.128 0.000 2.258 211 N HA 0.415 5.166 4.740 0.018 0.000 0.299 211 N C -1.653 173.887 175.510 0.050 0.000 1.047 211 N CA -0.309 52.768 53.050 0.044 0.000 0.814 211 N CB 2.309 40.776 38.487 -0.035 0.000 1.413 211 N HN 0.999 nan 8.380 nan 0.000 0.478 212 D N 0.505 120.924 120.400 0.031 0.000 2.303 212 D HA 0.298 4.949 4.640 0.018 0.000 0.236 212 D C 0.782 177.105 176.300 0.037 0.000 1.068 212 D CA -0.364 53.647 54.000 0.018 0.000 0.830 212 D CB 0.779 41.564 40.800 -0.025 0.000 1.109 212 D HN 0.224 nan 8.370 nan 0.000 0.496 213 N N 1.674 120.426 118.700 0.088 0.000 2.104 213 N HA -0.139 4.612 4.740 0.018 0.000 0.190 213 N C 1.345 176.799 175.510 -0.093 0.000 1.024 213 N CA 1.147 54.302 53.050 0.174 0.000 0.853 213 N CB -0.138 38.539 38.487 0.317 0.000 1.008 213 N HN 0.460 nan 8.380 nan 0.000 0.424 214 T N 0.838 115.326 114.554 -0.110 0.000 2.746 214 T HA -0.158 4.203 4.350 0.018 0.000 0.267 214 T C 1.182 175.750 174.700 -0.220 0.000 1.039 214 T CA 0.996 62.980 62.100 -0.192 0.000 1.142 214 T CB -0.161 68.632 68.868 -0.125 0.000 0.866 214 T HN 0.311 nan 8.240 nan 0.000 0.444 218 R N 0.886 121.182 120.500 -0.340 0.000 2.081 218 R HA -0.051 4.300 4.340 0.018 0.000 0.235 218 R C 2.057 178.248 176.300 -0.181 0.000 1.131 218 R CA 1.584 57.548 56.100 -0.227 0.000 0.960 218 R CB -0.106 30.083 30.300 -0.185 0.000 0.856 218 R HN 0.313 nan 8.270 nan 0.000 0.436 219 I N 1.075 121.511 120.570 -0.223 0.000 2.226 219 I HA -0.244 3.937 4.170 0.018 0.000 0.245 219 I C 2.382 178.442 176.117 -0.094 0.000 1.100 219 I CA 1.521 62.694 61.300 -0.212 0.000 1.374 219 I CB -0.817 36.901 38.000 -0.471 0.000 1.057 219 I HN 0.154 nan 8.210 nan 0.000 0.413 220 I N 0.476 121.015 120.570 -0.052 0.000 2.286 220 I HA -0.201 3.979 4.170 0.018 0.000 0.245 220 I C 2.224 178.363 176.117 0.038 0.000 1.104 220 I CA 1.063 62.411 61.300 0.081 0.000 1.397 220 I CB -0.340 37.785 38.000 0.208 0.000 1.072 220 I HN 0.218 nan 8.210 nan 0.000 0.417 221 E N 0.520 120.698 120.200 -0.037 0.000 2.427 221 E HA -0.114 4.246 4.350 0.018 0.000 0.196 221 E C 2.187 178.767 176.600 -0.033 0.000 1.028 221 E CA 1.185 57.562 56.400 -0.039 0.000 0.864 221 E CB 0.039 29.680 29.700 -0.099 0.000 0.813 221 E HN 0.522 nan 8.360 nan 0.000 0.514 222 S N 0.146 115.823 115.700 -0.039 0.000 2.388 222 S HA -0.048 4.433 4.470 0.018 0.000 0.223 222 S C 1.239 175.836 174.600 -0.004 0.000 1.034 222 S CA 0.091 58.274 58.200 -0.029 0.000 0.963 222 S CB 0.115 63.291 63.200 -0.041 0.000 0.827 222 S HN 0.064 nan 8.310 nan 0.000 0.481 223 Q N 0.665 120.473 119.800 0.012 0.000 2.237 223 Q HA 0.359 4.710 4.340 0.018 0.000 0.219 223 Q C -0.757 175.268 176.000 0.042 0.000 0.999 223 Q CA -0.800 55.022 55.803 0.032 0.000 0.959 223 Q CB 0.395 29.166 28.738 0.054 0.000 1.173 223 Q HN 0.164 nan 8.270 nan 0.000 0.527 224 K N -0.218 120.210 120.400 0.046 0.000 6.098 224 K HA -0.169 4.162 4.320 0.018 0.000 0.538 224 K C -0.294 176.330 176.600 0.040 0.000 1.338 224 K CA 1.066 57.382 56.287 0.048 0.000 1.473 224 K CB -2.015 30.525 32.500 0.066 0.000 1.815 224 K HN 1.066 nan 8.250 nan 0.000 0.359 225 G N 0.588 109.407 108.800 0.031 0.000 2.491 225 G HA2 -0.119 3.852 3.960 0.018 0.000 0.232 225 G HA3 -0.119 3.852 3.960 0.018 0.000 0.232 225 G C 0.028 174.939 174.900 0.018 0.000 1.609 225 G CA -0.073 45.043 45.100 0.026 0.000 0.880 225 G HN 0.552 nan 8.290 nan 0.000 0.515 226 T N -0.083 114.481 114.554 0.017 0.000 3.667 226 T HA 0.419 4.780 4.350 0.018 0.000 0.240 226 T C 1.322 176.028 174.700 0.011 0.000 0.919 226 T CA 1.435 63.542 62.100 0.012 0.000 0.928 226 T CB -0.481 68.394 68.868 0.012 0.000 1.151 226 T HN 0.853 nan 8.240 nan 0.000 0.644 227 K N -0.928 119.479 120.400 0.011 0.000 2.997 227 K HA 0.296 4.627 4.320 0.018 0.000 0.259 227 K C 0.410 177.016 176.600 0.010 0.000 2.334 227 K CA -0.113 56.180 56.287 0.010 0.000 1.377 227 K CB 0.306 32.814 32.500 0.012 0.000 2.602 227 K HN 0.029 nan 8.250 nan 0.000 0.425 228 D N -0.402 120.006 120.400 0.013 0.000 2.075 228 D HA 0.147 4.798 4.640 0.018 0.000 0.680 228 D C -0.982 175.329 176.300 0.018 0.000 0.749 228 D CA -0.024 53.983 54.000 0.012 0.000 1.219 228 D CB 0.499 41.305 40.800 0.010 0.000 1.394 228 D HN 0.177 nan 8.370 nan 0.000 0.388 229 L N 2.139 123.376 121.223 0.024 0.000 2.328 229 L HA 0.364 4.715 4.340 0.018 0.000 0.280 229 L C 0.585 177.478 176.870 0.039 0.000 1.111 229 L CA -0.226 54.634 54.840 0.034 0.000 0.909 229 L CB 0.933 43.014 42.059 0.037 0.000 1.277 229 L HN -0.281 nan 8.230 nan 0.000 0.433 230 K N 1.744 122.167 120.400 0.037 0.000 2.522 230 K HA 0.090 4.421 4.320 0.018 0.000 0.194 230 K C 0.736 177.374 176.600 0.063 0.000 1.026 230 K CA 0.009 56.321 56.287 0.042 0.000 1.119 230 K CB -0.165 32.352 32.500 0.028 0.000 0.856 230 K HN 0.505 nan 8.250 nan 0.000 0.513 231 N N 0.638 119.386 118.700 0.080 0.000 2.805 231 N HA -0.347 4.404 4.740 0.018 0.000 0.216 231 N C 0.393 176.004 175.510 0.168 0.000 0.930 231 N CA 1.731 54.856 53.050 0.126 0.000 1.376 231 N CB -0.735 37.821 38.487 0.116 0.000 0.939 231 N HN 0.453 nan 8.380 nan 0.000 0.583 232 R N -0.719 119.822 120.500 0.069 0.000 4.012 232 R HA -0.287 4.063 4.340 0.018 0.000 0.355 232 R C 0.309 176.490 176.300 -0.198 0.000 1.225 232 R CA 2.507 58.574 56.100 -0.055 0.000 1.149 232 R CB -2.222 28.007 30.300 -0.118 0.000 1.603 232 R HN 0.608 nan 8.270 nan 0.000 0.574 233 Y N 0.342 120.667 120.300 0.042 0.000 2.444 233 Y HA 0.339 4.900 4.550 0.018 0.000 0.252 233 Y C 1.280 177.203 175.900 0.039 0.000 1.091 233 Y CA 0.333 58.455 58.100 0.037 0.000 1.276 233 Y CB 0.977 39.452 38.460 0.024 0.000 1.170 233 Y HN -0.069 nan 8.280 nan 0.000 0.517 234 V N 2.366 122.380 119.914 0.167 0.000 2.479 234 V HA -0.053 4.077 4.120 0.018 0.000 0.281 234 V C 0.108 176.265 176.094 0.106 0.000 1.031 234 V CA -0.466 61.906 62.300 0.121 0.000 1.038 234 V CB 0.174 32.065 31.823 0.113 0.000 0.981 234 V HN 0.250 nan 8.190 nan 0.000 0.478 235 N N 6.299 125.031 118.700 0.053 0.000 2.399 235 N HA 0.032 4.783 4.740 0.018 0.000 0.259 235 N C 1.048 176.536 175.510 -0.036 0.000 1.160 235 N CA -0.543 52.494 53.050 -0.021 0.000 0.946 235 N CB 0.336 38.763 38.487 -0.100 0.000 1.156 235 N HN 0.813 nan 8.380 nan 0.000 0.489 236 W N 4.350 125.668 121.300 0.030 0.000 2.331 236 W HA -0.212 4.458 4.660 0.017 0.000 0.291 236 W C 0.488 177.036 176.519 0.050 0.000 1.214 236 W CA 0.551 57.922 57.345 0.043 0.000 1.228 236 W CB -0.437 29.044 29.460 0.035 0.000 1.135 236 W HN 0.453 nan 8.180 nan 0.000 0.537 237 K N 0.926 120.742 120.400 -0.972 0.000 2.147 237 K HA -0.154 4.176 4.320 0.018 0.000 0.205 237 K C 2.004 178.398 176.600 -0.343 0.000 1.049 237 K CA 2.045 57.777 56.287 -0.925 0.000 0.936 237 K CB -0.277 31.606 32.500 -1.028 0.000 0.722 237 K HN 0.239 nan 8.250 nan 0.000 0.446 238 E N 0.357 120.422 120.200 -0.225 0.000 2.072 238 E HA -0.141 4.220 4.350 0.018 0.000 0.191 238 E C 2.025 178.588 176.600 -0.062 0.000 0.985 238 E CA 1.127 57.454 56.400 -0.121 0.000 0.801 238 E CB 0.023 29.674 29.700 -0.082 0.000 0.750 238 E HN 0.045 nan 8.360 nan 0.000 0.452 239 V N 1.550 121.464 119.914 -0.001 0.000 2.358 239 V HA -0.255 3.876 4.120 0.018 0.000 0.246 239 V C 2.365 178.487 176.094 0.047 0.000 1.047 239 V CA 1.792 64.124 62.300 0.054 0.000 1.035 239 V CB -0.726 31.189 31.823 0.154 0.000 0.658 239 V HN 0.294 nan 8.190 nan 0.000 0.452 240 A N 0.696 123.596 122.820 0.134 0.000 1.877 240 A HA -0.242 4.089 4.320 0.018 0.000 0.216 240 A C 2.081 179.647 177.584 -0.030 0.000 1.186 240 A CA 2.106 54.255 52.037 0.187 0.000 0.620 240 A CB -0.741 18.451 19.000 0.319 0.000 0.822 240 A HN 0.587 nan 8.150 nan 0.000 0.443 241 N N 0.728 119.387 118.700 -0.068 0.000 2.104 241 N HA -0.153 4.598 4.740 0.018 0.000 0.190 241 N C 1.270 176.705 175.510 -0.124 0.000 1.024 241 N CA 1.624 54.613 53.050 -0.103 0.000 0.853 241 N CB -0.566 37.854 38.487 -0.112 0.000 1.008 241 N HN 0.468 nan 8.380 nan 0.000 0.424 242 D N 0.853 121.185 120.400 -0.113 0.000 2.092 242 D HA -0.088 4.563 4.640 0.018 0.000 0.193 242 D C 1.580 177.811 176.300 -0.116 0.000 0.994 242 D CA 0.730 54.673 54.000 -0.095 0.000 0.828 242 D CB -0.380 40.383 40.800 -0.062 0.000 0.963 242 D HN 0.272 nan 8.370 nan 0.000 0.450 243 N N 0.464 119.011 118.700 -0.254 0.000 2.069 243 N HA -0.125 4.626 4.740 0.018 0.000 0.191 243 N C 2.066 177.449 175.510 -0.211 0.000 1.031 243 N CA 0.758 53.552 53.050 -0.427 0.000 0.852 243 N CB -0.186 37.521 38.487 -1.300 0.000 1.018 243 N HN 0.066 nan 8.380 nan 0.000 0.423 244 V N 1.098 120.897 119.914 -0.193 0.000 2.270 244 V HA -0.151 3.980 4.120 0.018 0.000 0.245 244 V C 2.484 178.667 176.094 0.148 0.000 1.043 244 V CA 1.190 63.469 62.300 -0.036 0.000 1.014 244 V CB -0.421 31.292 31.823 -0.184 0.000 0.645 244 V HN 0.056 nan 8.190 nan 0.000 0.447 245 V N 0.929 120.820 119.914 -0.038 0.000 2.427 245 V HA -0.189 3.942 4.120 0.018 0.000 0.248 245 V C 2.673 178.792 176.094 0.041 0.000 1.051 245 V CA 2.100 64.282 62.300 -0.197 0.000 1.048 245 V CB -0.624 30.872 31.823 -0.544 0.000 0.666 245 V HN 0.762 nan 8.190 nan 0.000 0.456 246 S N -0.714 115.073 115.700 0.144 0.000 2.406 246 S HA -0.186 4.295 4.470 0.018 0.000 0.228 246 S C 1.931 176.681 174.600 0.249 0.000 1.020 246 S CA 1.656 60.005 58.200 0.248 0.000 0.965 246 S CB -0.647 62.688 63.200 0.225 0.000 0.798 246 S HN 0.541 nan 8.310 nan 0.000 0.488 247 T N 3.175 117.889 114.554 0.266 0.000 2.708 247 T HA 0.071 4.432 4.350 0.018 0.000 0.266 247 T C 1.719 176.603 174.700 0.306 0.000 1.037 247 T CA 1.573 63.867 62.100 0.325 0.000 1.146 247 T CB -0.569 68.539 68.868 0.400 0.000 0.865 247 T HN 0.304 nan 8.240 nan 0.000 0.435 248 L N -0.070 121.366 121.223 0.356 0.000 2.046 248 L HA -0.139 4.212 4.340 0.018 0.000 0.208 248 L C 2.604 179.837 176.870 0.605 0.000 1.077 248 L CA 1.598 56.706 54.840 0.446 0.000 0.747 248 L CB -0.630 41.702 42.059 0.455 0.000 0.896 248 L HN 0.473 nan 8.230 nan 0.000 0.432 249 H N 0.207 119.518 119.070 0.401 0.000 2.321 249 H HA -0.176 4.391 4.556 0.018 0.000 0.300 249 H C 2.105 177.513 175.328 0.133 0.000 1.087 249 H CA 1.731 57.960 56.048 0.302 0.000 1.319 249 H CB 0.332 29.983 29.762 -0.185 0.000 1.379 249 H HN 0.403 nan 8.280 nan 0.000 0.501 250 E N 0.478 120.693 120.200 0.025 0.000 2.058 250 E HA -0.164 4.197 4.350 0.018 0.000 0.194 250 E C 2.334 178.821 176.600 -0.188 0.000 0.997 250 E CA 1.337 57.663 56.400 -0.123 0.000 0.801 250 E CB 0.020 29.746 29.700 0.043 0.000 0.746 250 E HN 0.554 nan 8.360 nan 0.000 0.450 251 I N 1.170 121.692 120.570 -0.080 0.000 2.614 251 I HA -0.229 3.952 4.170 0.018 0.000 0.258 251 I C 2.233 178.354 176.117 0.006 0.000 1.189 251 I CA 0.746 62.021 61.300 -0.040 0.000 1.462 251 I CB -0.319 37.692 38.000 0.018 0.000 1.092 251 I HN 0.185 nan 8.210 nan 0.000 0.442 252 N N 1.302 120.007 118.700 0.009 0.000 2.220 252 N HA -0.129 4.621 4.740 0.018 0.000 0.182 252 N C 2.034 177.481 175.510 -0.105 0.000 1.023 252 N CA 0.911 53.917 53.050 -0.073 0.000 0.856 252 N CB 0.137 38.598 38.487 -0.044 0.000 0.997 252 N HN 0.320 nan 8.380 nan 0.000 0.429 253 I N -0.978 119.507 120.570 -0.141 0.000 2.617 253 I HA 0.003 4.184 4.170 0.018 0.000 0.256 253 I C 1.738 177.764 176.117 -0.153 0.000 1.167 253 I CA 0.867 62.078 61.300 -0.148 0.000 1.469 253 I CB -0.271 37.595 38.000 -0.224 0.000 1.098 253 I HN 0.095 nan 8.210 nan 0.000 0.436 254 I N 1.437 121.867 120.570 -0.233 0.000 2.099 254 I HA -0.161 4.020 4.170 0.018 0.000 0.239 254 I C -0.107 175.812 176.117 -0.331 0.000 1.066 254 I CA 1.756 62.875 61.300 -0.302 0.000 1.324 254 I CB -1.892 35.683 38.000 -0.709 0.000 1.037 254 I HN 0.200 nan 8.210 nan 0.000 0.401 255 P HA -0.185 nan 4.420 nan 0.000 0.216 255 P C 1.472 178.661 177.300 -0.186 0.000 1.150 255 P CA 1.350 64.281 63.100 -0.281 0.000 0.837 255 P CB -0.016 31.616 31.700 -0.113 0.000 0.786 256 E N -1.330 118.770 120.200 -0.167 0.000 2.371 256 E HA -0.003 4.358 4.350 0.018 0.000 0.194 256 E C 1.138 177.633 176.600 -0.176 0.000 1.012 256 E CA 0.619 56.927 56.400 -0.152 0.000 0.860 256 E CB -0.141 29.481 29.700 -0.129 0.000 0.811 256 E HN 0.321 nan 8.360 nan 0.000 0.502 257 N N -1.036 117.540 118.700 -0.206 0.000 2.210 257 N HA 0.023 4.773 4.740 0.018 0.000 0.203 257 N C -0.539 174.632 175.510 -0.566 0.000 1.175 257 N CA 0.118 52.955 53.050 -0.356 0.000 0.894 257 N CB 0.962 39.218 38.487 -0.384 0.000 1.041 257 N HN 0.025 nan 8.380 nan 0.000 0.506 258 Y N 0.059 120.235 120.300 -0.207 0.000 2.462 258 Y HA 0.618 5.178 4.550 0.018 0.000 0.346 258 Y C 0.698 176.482 175.900 -0.193 0.000 0.976 258 Y CA -0.883 57.100 58.100 -0.194 0.000 1.044 258 Y CB 2.200 40.512 38.460 -0.246 0.000 1.230 258 Y HN -0.182 nan 8.280 nan 0.000 0.455 259 G N 0.154 108.963 108.800 0.014 0.000 2.816 259 G HA2 0.586 4.557 3.960 0.018 0.000 0.288 259 G HA3 0.586 4.557 3.960 0.018 0.000 0.288 259 G C -1.437 173.459 174.900 -0.008 0.000 1.334 259 G CA -0.821 44.261 45.100 -0.030 0.000 0.978 259 G HN 0.520 nan 8.290 nan 0.000 0.493 260 S N -1.651 114.038 115.700 -0.018 0.000 2.632 260 S HA 0.471 4.952 4.470 0.018 0.000 0.289 260 S C -0.170 174.429 174.600 -0.002 0.000 1.115 260 S CA -0.156 58.040 58.200 -0.006 0.000 0.889 260 S CB 1.945 65.139 63.200 -0.009 0.000 1.116 260 S HN 0.683 nan 8.310 nan 0.000 0.486 261 D N 1.520 121.925 120.400 0.008 0.000 2.349 261 D HA 0.113 4.764 4.640 0.018 0.000 0.214 261 D C 0.635 176.941 176.300 0.011 0.000 1.063 261 D CA 0.235 54.240 54.000 0.008 0.000 0.847 261 D CB -0.121 40.688 40.800 0.014 0.000 0.933 261 D HN 0.358 nan 8.370 nan 0.000 0.513 262 N N -0.288 118.420 118.700 0.014 0.000 2.599 262 N HA 0.090 4.841 4.740 0.018 0.000 0.147 262 N C -0.961 174.563 175.510 0.023 0.000 1.447 262 N CA 0.059 53.121 53.050 0.020 0.000 1.107 262 N CB 0.540 39.044 38.487 0.029 0.000 1.169 262 N HN -0.176 nan 8.380 nan 0.000 0.388 263 V N 1.385 121.322 119.914 0.037 0.000 2.334 263 V HA 0.331 4.462 4.120 0.018 0.000 0.267 263 V C 0.025 176.143 176.094 0.041 0.000 1.040 263 V CA -0.505 61.824 62.300 0.048 0.000 0.866 263 V CB 0.233 32.109 31.823 0.088 0.000 1.019 263 V HN 0.502 nan 8.190 nan 0.000 0.468 264 T N 5.157 119.720 114.554 0.014 0.000 2.806 264 T HA 0.414 4.775 4.350 0.018 0.000 0.290 264 T C -0.837 173.864 174.700 0.001 0.000 0.966 264 T CA -0.185 61.912 62.100 -0.006 0.000 1.060 264 T CB 0.229 69.073 68.868 -0.039 0.000 0.927 264 T HN 0.506 nan 8.240 nan 0.000 0.485 265 Y N 4.774 124.999 120.300 -0.125 0.000 2.326 265 Y HA 0.390 4.950 4.550 0.017 0.000 0.337 265 Y C 0.218 176.023 175.900 -0.159 0.000 1.023 265 Y CA -0.587 57.439 58.100 -0.123 0.000 1.143 265 Y CB 0.667 39.065 38.460 -0.102 0.000 1.183 265 Y HN 0.652 nan 8.280 nan 0.000 0.485 266 D N 7.098 127.224 120.400 -0.457 0.000 2.326 266 D HA 0.225 4.876 4.640 0.018 0.000 0.251 266 D C -1.899 174.215 176.300 -0.310 0.000 1.023 266 D CA -1.674 52.141 54.000 -0.307 0.000 0.966 266 D CB 1.756 42.404 40.800 -0.252 0.000 1.156 266 D HN 0.308 nan 8.370 nan 0.000 0.494 267 P HA -0.141 nan 4.420 nan 0.000 0.218 267 P C 1.429 178.630 177.300 -0.165 0.000 1.149 267 P CA 1.389 64.397 63.100 -0.152 0.000 0.817 267 P CB 0.214 31.832 31.700 -0.136 0.000 0.785 268 S N -0.968 114.620 115.700 -0.186 0.000 2.382 268 S HA -0.186 4.295 4.470 0.018 0.000 0.228 268 S C 1.704 176.184 174.600 -0.200 0.000 1.027 268 S CA 1.415 59.515 58.200 -0.166 0.000 0.991 268 S CB -1.288 61.822 63.200 -0.149 0.000 0.823 268 S HN 0.113 nan 8.310 nan 0.000 0.469 269 D N 1.438 121.636 120.400 -0.337 0.000 2.117 269 D HA -0.028 4.623 4.640 0.018 0.000 0.198 269 D C 1.941 178.111 176.300 -0.216 0.000 0.982 269 D CA 0.974 54.724 54.000 -0.418 0.000 0.828 269 D CB -0.383 39.830 40.800 -0.978 0.000 0.967 269 D HN 0.356 nan 8.370 nan 0.000 0.464 270 L N 1.167 122.317 121.223 -0.120 0.000 2.017 270 L HA -0.146 4.204 4.340 0.018 0.000 0.208 270 L C 2.168 179.045 176.870 0.013 0.000 1.073 270 L CA 1.144 56.050 54.840 0.110 0.000 0.745 270 L CB -0.389 41.757 42.059 0.146 0.000 0.894 270 L HN -0.083 nan 8.230 nan 0.000 0.432 271 I N -0.032 120.508 120.570 -0.051 0.000 2.151 271 I HA -0.335 3.845 4.170 0.018 0.000 0.243 271 I C 2.443 178.541 176.117 -0.031 0.000 1.080 271 I CA 1.580 62.849 61.300 -0.052 0.000 1.339 271 I CB -1.315 36.639 38.000 -0.076 0.000 1.039 271 I HN 0.381 nan 8.210 nan 0.000 0.409 272 K N 0.386 120.758 120.400 -0.046 0.000 2.026 272 K HA -0.148 4.183 4.320 0.018 0.000 0.208 272 K C 2.218 178.811 176.600 -0.012 0.000 1.048 272 K CA 0.996 57.262 56.287 -0.034 0.000 0.929 272 K CB -0.337 32.130 32.500 -0.056 0.000 0.713 272 K HN 0.255 nan 8.250 nan 0.000 0.439 273 L N 1.207 122.428 121.223 -0.004 0.000 2.081 273 L HA -0.197 4.154 4.340 0.018 0.000 0.212 273 L C 2.092 178.979 176.870 0.028 0.000 1.080 273 L CA 1.412 56.261 54.840 0.015 0.000 0.754 273 L CB -0.130 41.953 42.059 0.040 0.000 0.893 273 L HN 0.273 nan 8.230 nan 0.000 0.433 274 L N -1.397 119.849 121.223 0.039 0.000 2.418 274 L HA -0.051 4.299 4.340 0.018 0.000 0.218 274 L C 2.248 179.141 176.870 0.039 0.000 1.125 274 L CA 0.920 55.795 54.840 0.060 0.000 0.835 274 L CB -0.098 42.028 42.059 0.112 0.000 0.953 274 L HN 0.346 nan 8.230 nan 0.000 0.454 275 S N -1.806 113.904 115.700 0.017 0.000 2.554 275 S HA 0.152 4.633 4.470 0.018 0.000 0.227 275 S C 1.688 176.282 174.600 -0.010 0.000 1.050 275 S CA -0.347 57.854 58.200 0.002 0.000 0.927 275 S CB 0.233 63.433 63.200 0.000 0.000 0.859 275 S HN 0.071 nan 8.310 nan 0.000 0.494 276 I N 2.681 123.251 120.570 -0.001 0.000 2.339 276 I HA 0.140 4.321 4.170 0.018 0.000 0.245 276 I C -0.877 175.245 176.117 0.009 0.000 1.096 276 I CA 0.103 61.406 61.300 0.005 0.000 1.408 276 I CB -2.542 35.465 38.000 0.011 0.000 1.092 276 I HN 0.173 nan 8.210 nan 0.000 0.423 277 P HA -0.117 nan 4.420 nan 0.000 0.215 277 P C 1.091 178.396 177.300 0.008 0.000 1.157 277 P CA 2.285 65.402 63.100 0.027 0.000 0.874 277 P CB -0.035 31.690 31.700 0.042 0.000 0.790 278 G N -1.309 107.479 108.800 -0.020 0.000 2.179 278 G HA2 -0.287 3.684 3.960 0.018 0.000 0.257 278 G HA3 -0.287 3.684 3.960 0.018 0.000 0.257 278 G C 0.293 175.153 174.900 -0.067 0.000 1.010 278 G CA 0.529 45.600 45.100 -0.049 0.000 0.736 278 G HN 0.356 nan 8.290 nan 0.000 0.513 279 R N -2.078 118.377 120.500 -0.074 0.000 3.404 279 R HA 0.687 5.038 4.340 0.018 0.000 0.243 279 R C -0.386 175.784 176.300 -0.218 0.000 1.474 279 R CA -1.114 54.899 56.100 -0.145 0.000 1.018 279 R CB 0.241 30.548 30.300 0.012 0.000 1.568 279 R HN 0.035 nan 8.270 nan 0.000 0.498 280 F N 1.723 121.701 119.950 0.047 0.000 2.538 280 F HA 0.282 4.814 4.527 0.008 0.000 0.371 280 F C 0.281 176.080 175.800 -0.002 0.000 1.087 280 F CA 0.191 58.221 58.000 0.051 0.000 1.250 280 F CB 0.396 39.456 39.000 0.100 0.000 1.110 280 F HN 0.117 nan 8.300 nan 0.000 0.570 281 L N 2.835 124.134 121.223 0.128 0.000 2.381 281 L HA 0.704 5.054 4.340 0.018 0.000 0.268 281 L C -0.486 176.365 176.870 -0.033 0.000 0.997 281 L CA -0.116 54.742 54.840 0.031 0.000 0.818 281 L CB 2.289 44.367 42.059 0.032 0.000 1.310 281 L HN 0.639 nan 8.230 nan 0.000 0.416 282 T N 3.965 118.451 114.554 -0.113 0.000 2.887 282 T HA 0.721 5.082 4.350 0.018 0.000 0.292 282 T C -1.144 173.514 174.700 -0.069 0.000 1.087 282 T CA -0.450 61.592 62.100 -0.097 0.000 1.009 282 T CB 1.319 70.003 68.868 -0.307 0.000 1.203 282 T HN 0.472 nan 8.240 nan 0.000 0.518 283 I N 1.084 121.566 120.570 -0.147 0.000 2.686 283 I HA 0.611 4.792 4.170 0.018 0.000 0.295 283 I C 0.091 176.192 176.117 -0.027 0.000 1.114 283 I CA -1.074 60.087 61.300 -0.232 0.000 1.038 283 I CB 2.545 40.156 38.000 -0.649 0.000 1.238 283 I HN 0.769 nan 8.210 nan 0.000 0.420 284 G N 4.049 112.853 108.800 0.006 0.000 2.644 284 G HA2 0.458 4.429 3.960 0.018 0.000 0.300 284 G HA3 0.458 4.429 3.960 0.018 0.000 0.300 284 G C -1.234 173.652 174.900 -0.023 0.000 1.395 284 G CA -0.496 44.641 45.100 0.062 0.000 0.964 284 G HN 0.541 nan 8.290 nan 0.000 0.511 285 K N 1.864 122.263 120.400 -0.003 0.000 2.316 285 K HA 0.669 5.000 4.320 0.018 0.000 0.267 285 K C -0.517 176.020 176.600 -0.104 0.000 1.025 285 K CA -0.628 55.543 56.287 -0.193 0.000 0.896 285 K CB 1.248 33.653 32.500 -0.159 0.000 1.124 285 K HN 0.473 nan 8.250 nan 0.000 0.451 286 A N 5.741 128.470 122.820 -0.150 0.000 2.311 286 A HA 0.392 4.723 4.320 0.018 0.000 0.306 286 A C -0.610 176.964 177.584 -0.016 0.000 1.189 286 A CA -1.040 50.978 52.037 -0.032 0.000 0.791 286 A CB 0.578 19.583 19.000 0.009 0.000 1.172 286 A HN 0.862 nan 8.150 nan 0.000 0.481 287 R N 2.549 123.080 120.500 0.052 0.000 2.340 287 R HA 0.480 4.831 4.340 0.018 0.000 0.300 287 R C -0.753 175.661 176.300 0.190 0.000 1.069 287 R CA -0.242 55.947 56.100 0.148 0.000 0.984 287 R CB 1.007 31.403 30.300 0.161 0.000 1.003 287 R HN 0.664 nan 8.270 nan 0.000 0.459 288 I N 2.042 122.796 120.570 0.307 0.000 2.464 288 I HA 0.271 4.452 4.170 0.018 0.000 0.277 288 I C 0.183 176.595 176.117 0.491 0.000 1.040 288 I CA -0.291 61.237 61.300 0.380 0.000 1.153 288 I CB 1.422 39.723 38.000 0.501 0.000 1.274 288 I HN 0.837 nan 8.210 nan 0.000 0.469 289 A N 7.111 130.057 122.820 0.209 0.000 2.014 289 A HA 0.245 4.576 4.320 0.018 0.000 0.210 289 A C 0.973 178.359 177.584 -0.330 0.000 1.188 289 A CA 0.321 52.345 52.037 -0.022 0.000 0.731 289 A CB 0.204 19.151 19.000 -0.088 0.000 0.858 289 A HN 0.552 nan 8.150 nan 0.000 0.464 290 K N 1.029 121.347 120.400 -0.137 0.000 2.273 290 K HA 0.280 4.611 4.320 0.018 0.000 0.287 290 K C -1.334 175.182 176.600 -0.140 0.000 1.089 290 K CA -0.060 56.100 56.287 -0.211 0.000 0.909 290 K CB 0.037 32.453 32.500 -0.139 0.000 1.123 290 K HN 0.457 nan 8.250 nan 0.000 0.473 291 F N 3.878 123.573 119.950 -0.425 0.000 2.661 291 F HA 0.020 4.558 4.527 0.018 0.000 0.356 291 F C 0.391 175.316 175.800 -1.458 0.000 1.244 291 F CA -0.804 56.533 58.000 -1.104 0.000 1.290 291 F CB -0.033 38.421 39.000 -0.911 0.000 1.677 291 F HN 0.502 nan 8.300 nan 0.000 0.649 292 D N -0.719 119.172 120.400 -0.848 0.000 2.661 292 D HA 0.268 4.919 4.640 0.018 0.000 0.228 292 D C 0.505 176.686 176.300 -0.200 0.000 1.210 292 D CA -0.799 52.900 54.000 -0.502 0.000 0.826 292 D CB 1.111 41.658 40.800 -0.422 0.000 1.542 292 D HN 0.058 nan 8.370 nan 0.000 0.447 293 L N 0.531 121.805 121.223 0.086 0.000 2.013 293 L HA -0.255 4.096 4.340 0.018 0.000 0.212 293 L C 2.432 179.351 176.870 0.082 0.000 1.073 293 L CA 1.712 56.654 54.840 0.171 0.000 0.753 293 L CB -0.982 41.185 42.059 0.181 0.000 0.890 293 L HN 0.644 nan 8.230 nan 0.000 0.432 294 H N -1.502 117.612 119.070 0.073 0.000 2.387 294 H HA -0.056 4.510 4.556 0.018 0.000 0.299 294 H C 2.213 177.579 175.328 0.062 0.000 1.090 294 H CA 1.519 57.599 56.048 0.054 0.000 1.332 294 H CB -0.704 29.077 29.762 0.030 0.000 1.386 294 H HN 0.225 nan 8.280 nan 0.000 0.516 295 S N 1.953 117.443 115.700 -0.351 0.000 2.383 295 S HA -0.042 4.439 4.470 0.018 0.000 0.227 295 S C 2.247 176.855 174.600 0.014 0.000 1.026 295 S CA 0.698 58.818 58.200 -0.134 0.000 0.981 295 S CB -0.238 62.832 63.200 -0.216 0.000 0.818 295 S HN 0.305 nan 8.310 nan 0.000 0.472 296 L N 2.186 123.445 121.223 0.061 0.000 1.976 296 L HA -0.097 4.254 4.340 0.018 0.000 0.209 296 L C 2.354 179.292 176.870 0.113 0.000 1.071 296 L CA 2.126 57.067 54.840 0.168 0.000 0.746 296 L CB -1.199 41.031 42.059 0.284 0.000 0.890 296 L HN 0.390 nan 8.230 nan 0.000 0.432 297 E N 0.142 120.398 120.200 0.093 0.000 2.058 297 E HA -0.285 4.076 4.350 0.018 0.000 0.194 297 E C 1.843 178.489 176.600 0.077 0.000 0.997 297 E CA 2.035 58.481 56.400 0.076 0.000 0.801 297 E CB -0.157 29.589 29.700 0.076 0.000 0.746 297 E HN 0.662 nan 8.360 nan 0.000 0.450 298 N N -0.340 118.408 118.700 0.081 0.000 2.166 298 N HA -0.121 4.630 4.740 0.018 0.000 0.186 298 N C 1.971 177.523 175.510 0.071 0.000 1.019 298 N CA 1.275 54.371 53.050 0.076 0.000 0.856 298 N CB -0.014 38.522 38.487 0.081 0.000 0.993 298 N HN 0.050 nan 8.380 nan 0.000 0.426 299 S N 0.917 116.661 115.700 0.073 0.000 2.368 299 S HA -0.023 4.458 4.470 0.018 0.000 0.224 299 S C 1.997 176.633 174.600 0.058 0.000 1.029 299 S CA 0.703 58.946 58.200 0.071 0.000 0.988 299 S CB -0.164 63.089 63.200 0.089 0.000 0.838 299 S HN 0.246 nan 8.310 nan 0.000 0.462 300 I N 1.538 122.139 120.570 0.051 0.000 2.179 300 I HA -0.212 3.969 4.170 0.018 0.000 0.242 300 I C 2.414 178.532 176.117 0.002 0.000 1.088 300 I CA 1.256 62.564 61.300 0.013 0.000 1.357 300 I CB -0.276 37.721 38.000 -0.005 0.000 1.051 300 I HN 0.195 nan 8.210 nan 0.000 0.409 301 K N 0.479 120.913 120.400 0.057 0.000 2.103 301 K HA -0.173 4.158 4.320 0.018 0.000 0.207 301 K C 2.282 178.938 176.600 0.093 0.000 1.048 301 K CA 1.366 57.724 56.287 0.118 0.000 0.930 301 K CB -0.162 32.428 32.500 0.151 0.000 0.716 301 K HN 0.253 nan 8.250 nan 0.000 0.444 302 R N 0.515 121.059 120.500 0.073 0.000 2.081 302 R HA -0.105 4.246 4.340 0.018 0.000 0.235 302 R C 2.635 178.981 176.300 0.076 0.000 1.131 302 R CA 1.750 57.891 56.100 0.069 0.000 0.960 302 R CB -0.331 30.004 30.300 0.059 0.000 0.856 302 R HN 0.267 nan 8.270 nan 0.000 0.436 303 S N 0.697 116.440 115.700 0.072 0.000 2.399 303 S HA -0.109 4.371 4.470 0.018 0.000 0.231 303 S C 1.965 176.637 174.600 0.120 0.000 1.022 303 S CA 0.989 59.248 58.200 0.098 0.000 0.983 303 S CB -0.317 62.922 63.200 0.065 0.000 0.803 303 S HN 0.221 nan 8.310 nan 0.000 0.480 304 L N 0.863 122.119 121.223 0.055 0.000 2.102 304 L HA 0.085 4.436 4.340 0.018 0.000 0.202 304 L C 2.180 179.197 176.870 0.245 0.000 1.076 304 L CA 1.262 56.148 54.840 0.078 0.000 0.761 304 L CB -0.401 41.432 42.059 -0.376 0.000 0.921 304 L HN 0.256 nan 8.230 nan 0.000 0.444 305 D N -0.484 120.036 120.400 0.200 0.000 2.333 305 D HA -0.023 4.628 4.640 0.018 0.000 0.208 305 D C 0.582 176.969 176.300 0.144 0.000 0.984 305 D CA 0.783 54.920 54.000 0.229 0.000 0.873 305 D CB 0.542 41.462 40.800 0.200 0.000 0.935 305 D HN 0.247 nan 8.370 nan 0.000 0.521 306 E N 0.451 120.712 120.200 0.102 0.000 4.120 306 E HA 0.321 4.681 4.350 0.018 0.000 0.202 306 E C 0.245 176.846 176.600 0.001 0.000 1.067 306 E CA -0.208 56.212 56.400 0.034 0.000 1.424 306 E CB 1.148 30.855 29.700 0.012 0.000 1.164 306 E HN 0.025 nan 8.360 nan 0.000 0.439 307 G N -0.833 108.001 108.800 0.056 0.000 2.932 307 G HA2 0.413 4.384 3.960 0.018 0.000 0.283 307 G HA3 0.413 4.384 3.960 0.018 0.000 0.283 307 G C 0.304 175.212 174.900 0.013 0.000 1.336 307 G CA -0.685 44.454 45.100 0.065 0.000 1.056 307 G HN 0.011 nan 8.290 nan 0.000 0.522 308 F N -0.939 119.100 119.950 0.147 0.000 2.250 308 F HA 0.047 4.584 4.527 0.017 0.000 0.301 308 F C 1.621 177.362 175.800 -0.097 0.000 1.077 308 F CA 1.199 59.204 58.000 0.008 0.000 1.348 308 F CB -0.089 38.871 39.000 -0.066 0.000 1.040 308 F HN 0.207 nan 8.300 nan 0.000 0.509 309 F N -0.789 119.328 119.950 0.278 0.000 2.684 309 F HA 0.226 4.763 4.527 0.017 0.000 0.298 309 F C 0.798 176.764 175.800 0.276 0.000 1.120 309 F CA -0.395 57.762 58.000 0.261 0.000 1.332 309 F CB -0.504 38.647 39.000 0.251 0.000 0.986 309 F HN -0.374 nan 8.300 nan 0.000 0.524 310 S N 0.917 116.808 115.700 0.317 0.000 2.545 310 S HA 0.645 5.126 4.470 0.018 0.000 0.275 310 S C 0.648 175.288 174.600 0.067 0.000 1.299 310 S CA -0.161 58.190 58.200 0.251 0.000 1.048 310 S CB 1.329 64.637 63.200 0.180 0.000 0.938 310 S HN 0.279 nan 8.310 nan 0.000 0.496 311 A N 2.547 125.299 122.820 -0.113 0.000 3.019 311 A HA 0.457 4.788 4.320 0.018 0.000 0.202 311 A C -0.037 177.339 177.584 -0.347 0.000 0.924 311 A CA -0.563 51.304 52.037 -0.284 0.000 1.156 311 A CB -0.526 18.226 19.000 -0.413 0.000 1.265 311 A HN 0.866 nan 8.150 nan 0.000 0.526 312 E N 1.471 121.583 120.200 -0.147 0.000 2.228 312 E HA -0.201 4.160 4.350 0.018 0.000 0.213 312 E C -0.326 176.166 176.600 -0.180 0.000 1.282 312 E CA 0.572 56.927 56.400 -0.075 0.000 0.707 312 E CB -1.369 28.291 29.700 -0.066 0.000 1.150 312 E HN 0.784 nan 8.360 nan 0.000 0.362 313 H N 0.890 119.838 119.070 -0.205 0.000 2.790 313 H HA 0.041 4.606 4.556 0.015 0.000 0.358 313 H C 0.905 175.969 175.328 -0.439 0.000 1.103 313 H CA 0.468 56.239 56.048 -0.462 0.000 1.426 313 H CB 0.595 29.826 29.762 -0.885 0.000 1.424 313 H HN 0.310 nan 8.280 nan 0.000 0.599 314 Q N 3.770 123.477 119.800 -0.156 0.000 3.027 314 Q HA 0.046 4.396 4.340 0.018 0.000 0.260 314 Q C 0.638 176.598 176.000 -0.066 0.000 1.379 314 Q CA -0.255 55.510 55.803 -0.063 0.000 1.038 314 Q CB -0.142 28.581 28.738 -0.025 0.000 1.578 314 Q HN 0.562 nan 8.270 nan 0.000 0.571 315 F N 0.861 120.821 119.950 0.016 0.000 2.192 315 F HA -0.254 4.285 4.527 0.020 0.000 0.301 315 F C 2.283 178.031 175.800 -0.087 0.000 1.079 315 F CA 1.359 59.293 58.000 -0.109 0.000 1.303 315 F CB 0.044 38.928 39.000 -0.194 0.000 1.024 315 F HN 0.480 nan 8.300 nan 0.000 0.494 316 E N 0.352 120.630 120.200 0.130 0.000 2.265 316 E HA -0.208 4.153 4.350 0.018 0.000 0.196 316 E C 1.773 178.419 176.600 0.077 0.000 0.996 316 E CA 1.548 57.995 56.400 0.077 0.000 0.832 316 E CB -0.100 29.631 29.700 0.051 0.000 0.756 316 E HN 0.453 nan 8.360 nan 0.000 0.491 317 T N -2.287 112.313 114.554 0.077 0.000 3.086 317 T HA 0.419 4.780 4.350 0.018 0.000 0.250 317 T C 0.597 175.367 174.700 0.115 0.000 1.074 317 T CA 0.093 62.243 62.100 0.084 0.000 0.988 317 T CB 0.397 69.308 68.868 0.072 0.000 0.988 317 T HN 0.220 nan 8.240 nan 0.000 0.530 318 A N 2.250 125.157 122.820 0.146 0.000 2.507 318 A HA 0.522 4.853 4.320 0.018 0.000 0.235 318 A C 0.937 178.646 177.584 0.208 0.000 1.070 318 A CA 0.096 52.262 52.037 0.214 0.000 0.768 318 A CB -0.041 19.176 19.000 0.363 0.000 1.011 318 A HN 0.706 nan 8.150 nan 0.000 0.502 322 G N -0.400 108.322 108.800 -0.130 0.000 2.548 322 G HA2 0.817 4.788 3.960 0.018 0.000 0.301 322 G HA3 0.817 4.788 3.960 0.018 0.000 0.301 322 G C -0.646 174.035 174.900 -0.365 0.000 1.349 322 G CA -0.292 44.686 45.100 -0.203 0.000 0.792 322 G HN 2.245 nan 8.290 nan 0.000 0.481 323 G N -1.920 106.297 108.800 -0.971 0.000 2.369 323 G HA2 0.665 4.636 3.960 0.018 0.000 0.293 323 G HA3 0.665 4.636 3.960 0.018 0.000 0.293 323 G C -1.362 172.286 174.900 -2.086 0.000 1.301 323 G CA 0.202 44.399 45.100 -1.505 0.000 0.913 323 G HN 2.114 nan 8.290 nan 0.000 0.540 324 F N -2.515 116.523 119.950 -1.521 0.000 2.725 324 F HA 0.656 5.195 4.527 0.019 0.000 0.311 324 F C -0.858 174.664 175.800 -0.463 0.000 1.121 324 F CA -1.324 55.984 58.000 -1.153 0.000 0.978 324 F CB 1.330 39.882 39.000 -0.748 0.000 1.274 324 F HN 0.848 nan 8.300 nan 0.000 0.440 325 V N 3.969 123.888 119.914 0.009 0.000 2.333 325 V HA 0.562 4.693 4.120 0.018 0.000 0.274 325 V C -0.893 175.077 176.094 -0.208 0.000 1.028 325 V CA -0.648 61.642 62.300 -0.016 0.000 0.851 325 V CB 1.010 32.838 31.823 0.008 0.000 1.000 325 V HN 0.791 nan 8.190 nan 0.000 0.456 326 L N 8.960 129.999 121.223 -0.306 0.000 2.342 326 L HA 0.550 4.901 4.340 0.018 0.000 0.285 326 L C 0.245 176.682 176.870 -0.721 0.000 1.095 326 L CA 0.306 54.761 54.840 -0.642 0.000 0.843 326 L CB 0.272 41.730 42.059 -1.002 0.000 1.201 326 L HN 0.860 nan 8.230 nan 0.000 0.445 327 R N 5.978 126.175 120.500 -0.505 0.000 2.778 327 R HA 0.773 5.124 4.340 0.018 0.000 0.277 327 R C -2.771 173.547 176.300 0.030 0.000 0.977 327 R CA -2.193 53.672 56.100 -0.392 0.000 0.950 327 R CB -0.058 29.831 30.300 -0.685 0.000 1.165 327 R HN 0.312 nan 8.270 nan 0.000 0.474 328 P HA 0.007 nan 4.420 nan 0.000 0.271 328 P C -0.616 176.780 177.300 0.159 0.000 1.218 328 P CA -0.249 62.989 63.100 0.230 0.000 0.780 328 P CB 0.999 32.848 31.700 0.249 0.000 0.901 329 S N 1.836 117.614 115.700 0.130 0.000 2.562 329 S HA 0.066 4.547 4.470 0.018 0.000 0.281 329 S C 0.493 175.154 174.600 0.102 0.000 1.333 329 S CA -0.435 57.825 58.200 0.100 0.000 1.052 329 S CB -0.607 62.640 63.200 0.080 0.000 0.884 329 S HN 0.559 nan 8.310 nan 0.000 0.506 330 N N 0.075 118.830 118.700 0.092 0.000 2.726 330 N HA -0.152 4.599 4.740 0.018 0.000 0.253 330 N C -0.550 175.032 175.510 0.121 0.000 1.059 330 N CA 0.997 54.102 53.050 0.091 0.000 0.701 330 N CB -1.673 36.861 38.487 0.077 0.000 0.899 330 N HN 1.087 nan 8.380 nan 0.000 0.548 331 A N 0.195 123.097 122.820 0.137 0.000 2.483 331 A HA 0.416 4.747 4.320 0.018 0.000 0.308 331 A C 0.969 178.623 177.584 0.116 0.000 1.291 331 A CA -0.676 51.461 52.037 0.167 0.000 0.774 331 A CB 0.794 19.934 19.000 0.234 0.000 1.134 331 A HN 0.083 nan 8.150 nan 0.000 0.471 332 D N 1.262 121.721 120.400 0.098 0.000 2.172 332 D HA -0.226 4.425 4.640 0.018 0.000 0.196 332 D C 1.348 177.660 176.300 0.020 0.000 0.999 332 D CA 1.657 55.694 54.000 0.063 0.000 0.856 332 D CB -0.131 40.712 40.800 0.072 0.000 0.934 332 D HN 0.647 nan 8.370 nan 0.000 0.453 333 F N 0.898 120.722 119.950 -0.211 0.000 2.091 333 F HA -0.210 4.328 4.527 0.018 0.000 0.299 333 F C 1.436 176.922 175.800 -0.524 0.000 1.103 333 F CA 1.149 58.884 58.000 -0.440 0.000 1.228 333 F CB -0.485 38.059 39.000 -0.760 0.000 0.984 333 F HN -0.167 nan 8.300 nan 0.000 0.477 334 F N 0.775 120.565 119.950 -0.266 0.000 2.757 334 F HA 0.228 4.765 4.527 0.018 0.000 0.292 334 F C 0.879 176.577 175.800 -0.170 0.000 1.204 334 F CA 0.223 58.041 58.000 -0.303 0.000 1.417 334 F CB -0.514 38.356 39.000 -0.217 0.000 1.001 334 F HN -0.102 nan 8.300 nan 0.000 0.508 335 K N -0.815 119.551 120.400 -0.057 0.000 2.625 335 K HA 0.066 4.397 4.320 0.018 0.000 0.190 335 K C -0.582 175.986 176.600 -0.054 0.000 1.174 335 K CA -0.144 56.132 56.287 -0.019 0.000 1.103 335 K CB 0.790 33.301 32.500 0.018 0.000 0.900 335 K HN -0.070 nan 8.250 nan 0.000 0.540 336 D N 0.845 121.169 120.400 -0.126 0.000 2.278 336 D HA 0.066 4.717 4.640 0.018 0.000 0.245 336 D C 0.838 177.066 176.300 -0.121 0.000 1.052 336 D CA -0.291 53.640 54.000 -0.115 0.000 0.834 336 D CB 2.402 43.118 40.800 -0.140 0.000 1.194 336 D HN -0.157 nan 8.370 nan 0.000 0.481 337 V N 4.692 124.564 119.914 -0.070 0.000 2.469 337 V HA -0.273 3.858 4.120 0.018 0.000 0.251 337 V C 1.441 177.491 176.094 -0.073 0.000 1.064 337 V CA 1.959 64.224 62.300 -0.058 0.000 1.066 337 V CB -0.411 31.393 31.823 -0.031 0.000 0.667 337 V HN 0.498 nan 8.190 nan 0.000 0.461 338 N N -0.430 118.224 118.700 -0.077 0.000 2.244 338 N HA -0.121 4.630 4.740 0.018 0.000 0.183 338 N C 1.741 177.181 175.510 -0.118 0.000 1.016 338 N CA 1.858 54.868 53.050 -0.067 0.000 0.866 338 N CB -0.461 38.008 38.487 -0.031 0.000 0.980 338 N HN 0.488 nan 8.380 nan 0.000 0.430 339 T N 0.340 114.755 114.554 -0.232 0.000 2.732 339 T HA -0.132 4.229 4.350 0.018 0.000 0.261 339 T C 1.662 176.231 174.700 -0.219 0.000 1.040 339 T CA 1.004 62.875 62.100 -0.381 0.000 1.145 339 T CB -0.274 68.100 68.868 -0.824 0.000 0.866 339 T HN 0.345 nan 8.240 nan 0.000 0.427 340 E N 1.271 121.374 120.200 -0.163 0.000 2.070 340 E HA -0.246 4.115 4.350 0.018 0.000 0.197 340 E C 1.938 178.483 176.600 -0.091 0.000 1.004 340 E CA 1.354 57.697 56.400 -0.095 0.000 0.805 340 E CB -0.121 29.548 29.700 -0.053 0.000 0.744 340 E HN 0.326 nan 8.360 nan 0.000 0.451 341 N N 0.377 119.031 118.700 -0.078 0.000 2.223 341 N HA -0.162 4.589 4.740 0.018 0.000 0.185 341 N C 1.886 177.358 175.510 -0.064 0.000 1.016 341 N CA 0.929 53.943 53.050 -0.060 0.000 0.863 341 N CB -0.361 38.101 38.487 -0.042 0.000 0.983 341 N HN 0.088 nan 8.380 nan 0.000 0.429 342 R N 1.254 121.712 120.500 -0.069 0.000 2.073 342 R HA 0.179 4.529 4.340 0.018 0.000 0.229 342 R C 2.183 178.442 176.300 -0.069 0.000 1.120 342 R CA 0.681 56.752 56.100 -0.048 0.000 0.967 342 R CB -0.653 29.631 30.300 -0.025 0.000 0.862 342 R HN 0.178 nan 8.270 nan 0.000 0.436 343 I N 0.237 120.739 120.570 -0.112 0.000 2.127 343 I HA -0.317 3.864 4.170 0.018 0.000 0.241 343 I C 2.673 178.655 176.117 -0.225 0.000 1.075 343 I CA 1.551 62.738 61.300 -0.188 0.000 1.334 343 I CB -0.374 37.464 38.000 -0.271 0.000 1.040 343 I HN 0.236 nan 8.210 nan 0.000 0.405 344 R N 1.339 121.720 120.500 -0.198 0.000 2.094 344 R HA -0.221 4.130 4.340 0.018 0.000 0.239 344 R C 1.964 178.197 176.300 -0.113 0.000 1.137 344 R CA 2.421 58.420 56.100 -0.169 0.000 0.943 344 R CB -0.538 29.700 30.300 -0.104 0.000 0.850 344 R HN 0.487 nan 8.270 nan 0.000 0.433 345 N N -1.033 117.621 118.700 -0.077 0.000 2.223 345 N HA -0.124 4.627 4.740 0.018 0.000 0.185 345 N C 1.455 176.945 175.510 -0.033 0.000 1.016 345 N CA 1.670 54.691 53.050 -0.048 0.000 0.863 345 N CB -0.045 38.421 38.487 -0.036 0.000 0.983 345 N HN 0.279 nan 8.380 nan 0.000 0.429 346 T N 1.284 115.821 114.554 -0.029 0.000 2.770 346 T HA 0.010 4.371 4.350 0.018 0.000 0.263 346 T C 1.981 176.745 174.700 0.106 0.000 1.039 346 T CA 0.653 62.770 62.100 0.027 0.000 1.142 346 T CB -0.129 68.750 68.868 0.019 0.000 0.868 346 T HN 0.135 nan 8.240 nan 0.000 0.435 347 L N 0.754 121.993 121.223 0.027 0.000 2.141 347 L HA 0.041 4.392 4.340 0.018 0.000 0.209 347 L C 2.937 179.904 176.870 0.162 0.000 1.094 347 L CA 1.105 56.020 54.840 0.125 0.000 0.763 347 L CB -0.861 41.166 42.059 -0.053 0.000 0.908 347 L HN 0.339 nan 8.230 nan 0.000 0.437 348 G N -0.334 108.481 108.800 0.024 0.000 2.498 348 G HA2 -0.215 3.756 3.960 0.018 0.000 0.219 348 G HA3 -0.215 3.756 3.960 0.018 0.000 0.219 348 G C 1.371 176.251 174.900 -0.033 0.000 1.119 348 G CA 0.392 45.487 45.100 -0.008 0.000 0.766 348 G HN 0.450 nan 8.290 nan 0.000 0.552 349 E N -0.891 119.274 120.200 -0.058 0.000 2.285 349 E HA -0.029 4.332 4.350 0.018 0.000 0.194 349 E C 1.687 178.037 176.600 -0.416 0.000 0.997 349 E CA 0.483 56.747 56.400 -0.227 0.000 0.845 349 E CB -0.038 29.478 29.700 -0.306 0.000 0.782 349 E HN 0.653 nan 8.360 nan 0.000 0.491 350 Y N 0.184 120.322 120.300 -0.271 0.000 2.301 350 Y HA 0.171 4.730 4.550 0.016 0.000 0.295 350 Y C 1.072 176.789 175.900 -0.304 0.000 1.126 350 Y CA 0.534 58.357 58.100 -0.462 0.000 1.154 350 Y CB 0.678 38.569 38.460 -0.948 0.000 1.075 350 Y HN -0.273 nan 8.280 nan 0.000 0.534 351 K N 0.456 120.818 120.400 -0.063 0.000 2.589 351 K HA 0.250 4.581 4.320 0.018 0.000 0.253 351 K C -1.365 175.272 176.600 0.062 0.000 0.974 351 K CA -0.604 55.696 56.287 0.022 0.000 0.835 351 K CB 1.421 33.973 32.500 0.087 0.000 1.272 351 K HN 0.120 nan 8.250 nan 0.000 0.444 352 R N 4.646 125.169 120.500 0.038 0.000 2.513 352 R HA 0.028 4.378 4.340 0.018 0.000 0.333 352 R C 1.465 177.792 176.300 0.044 0.000 0.925 352 R CA 0.132 56.248 56.100 0.026 0.000 1.072 352 R CB 0.051 30.368 30.300 0.028 0.000 0.914 352 R HN 0.468 nan 8.270 nan 0.000 0.408 353 L N 2.097 123.309 121.223 -0.018 0.000 2.141 353 L HA -0.184 4.166 4.340 0.018 0.000 0.209 353 L C 1.205 178.137 176.870 0.103 0.000 1.094 353 L CA 1.088 55.898 54.840 -0.051 0.000 0.763 353 L CB -0.330 41.559 42.059 -0.284 0.000 0.908 353 L HN 0.646 nan 8.230 nan 0.000 0.437 354 D N 0.524 120.965 120.400 0.069 0.000 2.309 354 D HA -0.185 4.466 4.640 0.018 0.000 0.212 354 D C 1.419 177.775 176.300 0.093 0.000 0.968 354 D CA 1.119 55.168 54.000 0.082 0.000 0.882 354 D CB 0.011 40.841 40.800 0.050 0.000 0.918 354 D HN 0.529 nan 8.370 nan 0.000 0.503 355 E N 0.053 120.312 120.200 0.100 0.000 2.474 355 E HA 0.159 4.520 4.350 0.018 0.000 0.195 355 E C 0.683 177.359 176.600 0.127 0.000 1.039 355 E CA -0.034 56.426 56.400 0.099 0.000 0.881 355 E CB 0.547 30.296 29.700 0.082 0.000 0.970 355 E HN 0.433 nan 8.360 nan 0.000 0.486 356 I N -3.604 117.075 120.570 0.181 0.000 2.865 356 I HA 0.701 4.881 4.170 0.018 0.000 0.302 356 I C -0.361 175.890 176.117 0.223 0.000 1.140 356 I CA -1.680 59.743 61.300 0.205 0.000 1.021 356 I CB 1.602 39.760 38.000 0.264 0.000 1.233 356 I HN -0.270 nan 8.210 nan 0.000 0.427 357 A N 2.706 125.607 122.820 0.135 0.000 2.386 357 A HA 0.826 5.157 4.320 0.018 0.000 0.246 357 A C 0.555 178.097 177.584 -0.069 0.000 1.089 357 A CA 0.565 52.634 52.037 0.054 0.000 0.790 357 A CB -0.331 18.678 19.000 0.016 0.000 1.042 357 A HN 2.026 nan 8.150 nan 0.000 0.497 358 G N -0.338 108.321 108.800 -0.236 0.000 2.340 358 G HA2 0.489 4.460 3.960 0.018 0.000 0.527 358 G HA3 0.489 4.460 3.960 0.018 0.000 0.527 358 G C -1.012 173.522 174.900 -0.609 0.000 1.381 358 G CA -0.280 44.438 45.100 -0.636 0.000 1.001 358 G HN 1.525 nan 8.290 nan 0.000 0.626 359 K N -1.503 118.611 120.400 -0.478 0.000 2.555 359 K HA 0.811 5.142 4.320 0.018 0.000 0.279 359 K C -1.960 174.783 176.600 0.238 0.000 0.986 359 K CA -1.204 55.076 56.287 -0.011 0.000 0.880 359 K CB 2.364 34.898 32.500 0.057 0.000 1.474 359 K HN 0.761 nan 8.250 nan 0.000 0.433 360 F N 0.991 121.069 119.950 0.214 0.000 2.496 360 F HA 0.515 5.051 4.527 0.017 0.000 0.341 360 F C -0.026 175.867 175.800 0.154 0.000 1.134 360 F CA -0.048 58.047 58.000 0.157 0.000 0.968 360 F CB 1.924 41.015 39.000 0.151 0.000 1.205 360 F HN 0.823 nan 8.300 nan 0.000 0.436 361 G N 2.475 111.264 108.800 -0.018 0.000 2.511 361 G HA2 0.438 4.409 3.960 0.018 0.000 0.316 361 G HA3 0.438 4.409 3.960 0.018 0.000 0.316 361 G C -1.341 173.584 174.900 0.042 0.000 1.210 361 G CA -0.616 44.539 45.100 0.092 0.000 0.969 361 G HN 0.589 nan 8.290 nan 0.000 0.492 362 D N -0.424 119.999 120.400 0.038 0.000 2.656 362 D HA 0.249 4.900 4.640 0.018 0.000 0.303 362 D C -2.650 173.609 176.300 -0.068 0.000 1.199 362 D CA -1.580 52.417 54.000 -0.005 0.000 0.797 362 D CB 1.188 42.010 40.800 0.038 0.000 1.170 362 D HN 0.190 nan 8.370 nan 0.000 0.509 363 P HA 0.170 nan 4.420 nan 0.000 0.269 363 P C 0.067 177.271 177.300 -0.159 0.000 1.215 363 P CA -0.254 62.757 63.100 -0.148 0.000 0.780 363 P CB 1.498 33.040 31.700 -0.263 0.000 0.898 364 I N 2.507 123.054 120.570 -0.039 0.000 2.460 364 I HA 0.477 4.657 4.170 0.018 0.000 0.298 364 I C 0.199 176.422 176.117 0.177 0.000 0.989 364 I CA -0.543 60.780 61.300 0.038 0.000 1.173 364 I CB 1.087 39.133 38.000 0.077 0.000 1.338 364 I HN 0.466 nan 8.210 nan 0.000 0.456 365 W N 4.205 125.432 121.300 -0.122 0.000 2.992 365 W HA 0.416 5.088 4.660 0.020 0.000 0.342 365 W C -0.911 175.587 176.519 -0.035 0.000 1.176 365 W CA -1.609 55.689 57.345 -0.078 0.000 1.118 365 W CB 0.191 29.398 29.460 -0.421 0.000 1.457 365 W HN 0.368 nan 8.180 nan 0.000 0.573 366 D N 2.118 122.535 120.400 0.029 0.000 2.619 366 D HA 0.186 4.836 4.640 0.018 0.000 0.224 366 D C -0.728 175.304 176.300 -0.447 0.000 1.133 366 D CA 0.514 54.426 54.000 -0.146 0.000 1.017 366 D CB -0.698 40.069 40.800 -0.055 0.000 1.077 366 D HN 0.329 nan 8.370 nan 0.000 0.503 367 N N 0.550 118.855 118.700 -0.657 0.000 3.020 367 N HA 0.079 4.830 4.740 0.018 0.000 0.248 367 N C 0.127 175.444 175.510 -0.321 0.000 1.480 367 N CA -0.441 52.170 53.050 -0.732 0.000 0.874 367 N CB 1.325 38.815 38.487 -1.662 0.000 1.433 367 N HN 0.042 nan 8.380 nan 0.000 0.530 368 E N 0.204 120.331 120.200 -0.123 0.000 2.474 368 E HA 0.084 4.445 4.350 0.018 0.000 0.195 368 E C -0.466 176.354 176.600 0.366 0.000 1.039 368 E CA 0.301 56.783 56.400 0.136 0.000 0.881 368 E CB 0.162 29.930 29.700 0.114 0.000 0.970 368 E HN 0.518 nan 8.360 nan 0.000 0.486 369 Y N -1.684 118.760 120.300 0.240 0.000 2.602 369 Y HA 0.779 5.339 4.550 0.018 0.000 0.342 369 Y C -0.591 175.638 175.900 0.547 0.000 1.029 369 Y CA -1.602 56.747 58.100 0.415 0.000 1.080 369 Y CB 0.966 39.543 38.460 0.196 0.000 1.284 369 Y HN -0.174 nan 8.280 nan 0.000 0.485 370 A N 1.366 124.482 122.820 0.493 0.000 2.322 370 A HA 0.861 5.192 4.320 0.018 0.000 0.327 370 A C -1.560 176.052 177.584 0.046 0.000 1.134 370 A CA -0.881 51.171 52.037 0.025 0.000 0.831 370 A CB 1.463 20.211 19.000 -0.421 0.000 1.288 370 A HN 0.779 nan 8.150 nan 0.000 0.472 371 V N 0.140 119.928 119.914 -0.210 0.000 2.623 371 V HA 0.350 4.481 4.120 0.018 0.000 0.304 371 V C -0.720 175.250 176.094 -0.206 0.000 1.054 371 V CA -0.662 61.527 62.300 -0.186 0.000 0.882 371 V CB 1.283 32.935 31.823 -0.285 0.000 1.002 371 V HN 1.027 nan 8.190 nan 0.000 0.424 372 C N 6.458 125.654 119.300 -0.175 0.000 2.255 372 C HA 0.683 5.154 4.460 0.018 0.000 0.326 372 C C -0.654 174.204 174.990 -0.219 0.000 1.258 372 C CA -0.471 58.510 59.018 -0.061 0.000 1.676 372 C CB -0.692 27.080 27.740 0.052 0.000 2.314 372 C HN 0.771 nan 8.230 nan 0.000 0.509 373 Y N 4.061 124.211 120.300 -0.249 0.000 2.369 373 Y HA 0.435 4.995 4.550 0.017 0.000 0.337 373 Y C 1.002 176.624 175.900 -0.463 0.000 0.961 373 Y CA -0.352 57.495 58.100 -0.422 0.000 1.186 373 Y CB 1.347 39.352 38.460 -0.758 0.000 1.139 373 Y HN 0.701 nan 8.280 nan 0.000 0.494 374 T N 2.178 116.662 114.554 -0.115 0.000 2.797 374 T HA 0.814 5.175 4.350 0.018 0.000 0.279 374 T C -0.577 174.012 174.700 -0.184 0.000 0.991 374 T CA -0.647 61.407 62.100 -0.077 0.000 0.979 374 T CB 1.052 69.910 68.868 -0.018 0.000 0.943 374 T HN 0.438 nan 8.240 nan 0.000 0.444 375 I N 2.776 123.171 120.570 -0.291 0.000 2.466 375 I HA 0.511 4.692 4.170 0.018 0.000 0.289 375 I C -1.124 174.783 176.117 -0.350 0.000 1.026 375 I CA -0.973 60.182 61.300 -0.241 0.000 1.078 375 I CB 1.784 39.655 38.000 -0.216 0.000 1.249 375 I HN 0.597 nan 8.210 nan 0.000 0.429 376 F N 4.404 124.403 119.950 0.081 0.000 2.507 376 F HA 0.788 5.325 4.527 0.017 0.000 0.325 376 F C 0.323 176.155 175.800 0.054 0.000 1.116 376 F CA -0.436 57.645 58.000 0.135 0.000 0.930 376 F CB 2.029 41.161 39.000 0.220 0.000 1.146 376 F HN 0.458 nan 8.300 nan 0.000 0.447 377 A N 2.095 125.055 122.820 0.233 0.000 2.485 377 A HA 0.920 5.251 4.320 0.018 0.000 0.292 377 A C 0.036 177.709 177.584 0.149 0.000 1.147 377 A CA -0.347 51.773 52.037 0.138 0.000 0.750 377 A CB 1.021 20.070 19.000 0.082 0.000 1.331 377 A HN 1.545 nan 8.150 nan 0.000 0.419 383 K N 0.412 120.701 120.400 -0.185 0.000 2.515 383 K HA -0.095 4.236 4.320 0.018 0.000 0.196 383 K C 1.550 178.117 176.600 -0.055 0.000 1.038 383 K CA 0.399 56.635 56.287 -0.086 0.000 0.967 383 K CB 0.179 32.644 32.500 -0.059 0.000 0.780 383 K HN 0.236 nan 8.250 nan 0.000 0.483 384 R N 0.802 121.237 120.500 -0.108 0.000 2.193 384 R HA -0.181 4.170 4.340 0.018 0.000 0.229 384 R C 1.732 178.013 176.300 -0.032 0.000 1.110 384 R CA 1.197 57.246 56.100 -0.084 0.000 0.988 384 R CB -0.788 29.438 30.300 -0.123 0.000 0.871 384 R HN 0.304 nan 8.270 nan 0.000 0.458 385 Y N 0.141 120.359 120.300 -0.137 0.000 2.165 385 Y HA -0.186 4.382 4.550 0.030 0.000 0.286 385 Y C 1.707 177.565 175.900 -0.070 0.000 1.155 385 Y CA 2.131 60.171 58.100 -0.099 0.000 1.164 385 Y CB -0.180 38.214 38.460 -0.110 0.000 0.978 385 Y HN 0.065 nan 8.280 nan 0.000 0.513 386 I N -0.311 120.366 120.570 0.178 0.000 2.163 386 I HA -0.310 3.871 4.170 0.018 0.000 0.240 386 I C 2.669 178.779 176.117 -0.012 0.000 1.081 386 I CA 1.593 62.952 61.300 0.098 0.000 1.353 386 I CB -0.762 37.285 38.000 0.078 0.000 1.054 386 I HN 0.292 nan 8.210 nan 0.000 0.407 387 S N 1.173 116.857 115.700 -0.027 0.000 2.400 387 S HA -0.146 4.335 4.470 0.018 0.000 0.232 387 S C 2.024 176.582 174.600 -0.071 0.000 1.025 387 S CA 1.019 59.192 58.200 -0.045 0.000 0.993 387 S CB -0.875 62.298 63.200 -0.045 0.000 0.808 387 S HN 0.393 nan 8.310 nan 0.000 0.478 388 L N 0.999 122.161 121.223 -0.102 0.000 2.072 388 L HA 0.009 4.360 4.340 0.018 0.000 0.205 388 L C 3.134 179.912 176.870 -0.154 0.000 1.079 388 L CA 1.121 55.883 54.840 -0.130 0.000 0.752 388 L CB -0.756 41.204 42.059 -0.164 0.000 0.906 388 L HN 0.482 nan 8.230 nan 0.000 0.436 389 A N -0.107 122.592 122.820 -0.202 0.000 1.933 389 A HA -0.197 4.134 4.320 0.018 0.000 0.218 389 A C 2.336 179.863 177.584 -0.096 0.000 1.175 389 A CA 1.342 53.269 52.037 -0.184 0.000 0.628 389 A CB -0.382 18.502 19.000 -0.193 0.000 0.814 389 A HN 0.321 nan 8.150 nan 0.000 0.444 390 R N -0.642 119.815 120.500 -0.072 0.000 2.062 390 R HA -0.073 4.278 4.340 0.018 0.000 0.229 390 R C 2.166 178.437 176.300 -0.048 0.000 1.128 390 R CA 1.486 57.557 56.100 -0.047 0.000 0.960 390 R CB -0.284 29.995 30.300 -0.035 0.000 0.855 390 R HN 0.650 nan 8.270 nan 0.000 0.432 391 E N -0.326 119.841 120.200 -0.056 0.000 2.077 391 E HA -0.132 4.228 4.350 0.018 0.000 0.193 391 E C 2.041 178.611 176.600 -0.050 0.000 0.989 391 E CA 1.124 57.493 56.400 -0.051 0.000 0.800 391 E CB -0.188 29.480 29.700 -0.055 0.000 0.746 391 E HN 0.466 nan 8.360 nan 0.000 0.452 392 G N 1.517 110.280 108.800 -0.062 0.000 2.440 392 G HA2 -0.322 3.649 3.960 0.018 0.000 0.218 392 G HA3 -0.322 3.649 3.960 0.018 0.000 0.218 392 G C 1.488 176.361 174.900 -0.045 0.000 1.154 392 G CA 0.808 45.874 45.100 -0.058 0.000 0.767 392 G HN 0.105 nan 8.290 nan 0.000 0.552 393 K N 0.337 120.710 120.400 -0.045 0.000 2.057 393 K HA -0.057 4.274 4.320 0.018 0.000 0.206 393 K C 2.364 178.947 176.600 -0.027 0.000 1.050 393 K CA 1.139 57.406 56.287 -0.033 0.000 0.935 393 K CB -0.162 32.321 32.500 -0.029 0.000 0.715 393 K HN 0.347 nan 8.250 nan 0.000 0.439 394 E N 0.710 120.893 120.200 -0.029 0.000 2.051 394 E HA -0.174 4.187 4.350 0.018 0.000 0.192 394 E C 2.173 178.759 176.600 -0.024 0.000 0.991 394 E CA 1.073 57.458 56.400 -0.025 0.000 0.799 394 E CB -0.080 29.604 29.700 -0.027 0.000 0.748 394 E HN 0.312 nan 8.360 nan 0.000 0.449 395 L N 0.500 121.707 121.223 -0.026 0.000 2.017 395 L HA -0.177 4.173 4.340 0.018 0.000 0.208 395 L C 2.631 179.489 176.870 -0.020 0.000 1.073 395 L CA 1.152 55.978 54.840 -0.023 0.000 0.745 395 L CB -0.604 41.440 42.059 -0.025 0.000 0.894 395 L HN 0.099 nan 8.230 nan 0.000 0.432 396 A N -0.556 122.251 122.820 -0.021 0.000 2.070 396 A HA -0.223 4.108 4.320 0.018 0.000 0.220 396 A C 2.232 179.807 177.584 -0.015 0.000 1.159 396 A CA 1.712 53.739 52.037 -0.018 0.000 0.656 396 A CB -0.362 18.626 19.000 -0.020 0.000 0.800 396 A HN 0.483 nan 8.150 nan 0.000 0.453 397 E N -0.240 119.951 120.200 -0.016 0.000 2.042 397 E HA -0.069 4.292 4.350 0.018 0.000 0.189 397 E C 1.854 178.447 176.600 -0.013 0.000 0.974 397 E CA 0.789 57.181 56.400 -0.014 0.000 0.806 397 E CB -0.030 29.661 29.700 -0.014 0.000 0.769 397 E HN 0.531 nan 8.360 nan 0.000 0.451 398 K N 0.468 120.860 120.400 -0.014 0.000 2.280 398 K HA -0.197 4.134 4.320 0.018 0.000 0.202 398 K C 2.194 178.787 176.600 -0.011 0.000 1.047 398 K CA 1.011 57.291 56.287 -0.013 0.000 0.942 398 K CB -0.028 32.463 32.500 -0.014 0.000 0.739 398 K HN 0.195 nan 8.250 nan 0.000 0.457 399 Q N 1.381 121.174 119.800 -0.011 0.000 1.990 399 Q HA -0.182 4.169 4.340 0.018 0.000 0.200 399 Q C 1.671 177.666 176.000 -0.008 0.000 0.980 399 Q CA 1.523 57.320 55.803 -0.010 0.000 0.832 399 Q CB 0.140 28.872 28.738 -0.010 0.000 0.897 399 Q HN 0.301 nan 8.270 nan 0.000 0.427 400 E N 0.250 120.445 120.200 -0.009 0.000 2.118 400 E HA -0.201 4.160 4.350 0.018 0.000 0.195 400 E C 0.847 177.443 176.600 -0.007 0.000 0.992 400 E CA 0.537 56.932 56.400 -0.008 0.000 0.804 400 E CB 0.048 29.744 29.700 -0.008 0.000 0.741 400 E HN 0.221 nan 8.360 nan 0.000 0.458 401 Q N -0.212 119.583 119.800 -0.008 0.000 2.407 401 Q HA 0.090 4.441 4.340 0.018 0.000 0.214 401 Q C 0.785 176.781 176.000 -0.007 0.000 1.043 401 Q CA 0.353 56.152 55.803 -0.007 0.000 0.983 401 Q CB 0.612 29.345 28.738 -0.008 0.000 1.211 401 Q HN 0.205 nan 8.270 nan 0.000 0.564 402 L N -2.046 119.173 121.223 -0.007 0.000 4.252 402 L HA -0.407 3.944 4.340 0.018 0.000 0.370 402 L C 0.783 177.650 176.870 -0.005 0.000 0.743 402 L CA 1.441 56.278 54.840 -0.006 0.000 2.767 402 L CB -1.303 40.752 42.059 -0.007 0.000 0.809 402 L HN 0.775 nan 8.230 nan 0.000 0.696 403 R N 1.579 122.076 120.500 -0.005 0.000 2.500 403 R HA 0.263 4.614 4.340 0.018 0.000 0.281 403 R C 0.117 176.414 176.300 -0.004 0.000 0.953 403 R CA 0.935 57.032 56.100 -0.004 0.000 1.108 403 R CB 0.373 30.671 30.300 -0.005 0.000 0.901 403 R HN 0.339 nan 8.270 nan 0.000 0.410 404 A N 0.000 122.818 122.820 -0.003 0.000 2.254 404 A HA 0.000 4.331 4.320 0.018 0.000 0.244 404 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 404 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486