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 1ipe_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGRWNLEGCT ALVTGGSRGI GYGIVEELAS LGASVYTCSR NQKELNDCLT DATA SEQUENCE QWRSKGFKVE ASVCDLSSRS ERQELMNTVA NHFHGKLNIL VNNAGIVIYK DATA SEQUENCE EAKDYTVEDY SLIMSINFEA AYHLSVLAHP FLKASERGNV VFISSVSGAL DATA SEQUENCE AVPYEAVYGA TKGAMDQLTR CLAFEWAKDN IRVNGVGPGV IATSLVEMTI DATA SEQUENCE QDPEQKENLN KLIDRCALRR MGEPKELAAM VAFLCFPAAS YVTGQIIYVD DATA SEQUENCE GGLMANCGF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.550 177.584 -0.056 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 G N -0.093 108.667 108.800 -0.067 0.000 2.580 3 G HA2 0.456 4.416 3.960 -0.000 0.000 0.278 3 G HA3 0.456 4.416 3.960 -0.000 0.000 0.278 3 G C 0.679 175.489 174.900 -0.150 0.000 1.212 3 G CA 0.044 45.093 45.100 -0.085 0.000 0.939 3 G HN 1.096 nan 8.290 nan 0.000 0.513 4 R N -0.668 119.729 120.500 -0.173 0.000 2.103 4 R HA -0.104 4.236 4.340 -0.000 0.000 0.242 4 R C 0.924 176.890 176.300 -0.558 0.000 1.142 4 R CA 1.673 57.571 56.100 -0.338 0.000 0.960 4 R CB -0.182 29.917 30.300 -0.334 0.000 0.858 4 R HN 0.652 nan 8.270 nan 0.000 0.439 5 W N 0.753 121.827 121.300 -0.376 0.000 2.570 5 W HA 0.284 4.944 4.660 -0.000 0.000 0.410 5 W C -0.677 175.119 176.519 -1.206 0.000 0.889 5 W CA -0.829 56.042 57.345 -0.790 0.000 2.386 5 W CB 0.228 29.447 29.460 -0.403 0.000 1.228 5 W HN 0.145 nan 8.180 nan 0.000 0.692 6 N N -0.932 117.346 118.700 -0.704 0.000 2.823 6 N HA 0.306 5.046 4.740 -0.000 0.000 0.251 6 N C -0.957 174.526 175.510 -0.045 0.000 1.392 6 N CA -0.866 51.968 53.050 -0.359 0.000 0.864 6 N CB 0.776 39.181 38.487 -0.136 0.000 1.481 6 N HN -0.037 nan 8.380 nan 0.000 0.508 7 L N -0.461 120.834 121.223 0.120 0.000 2.928 7 L HA 0.352 4.692 4.340 -0.000 0.000 0.246 7 L C -0.027 176.856 176.870 0.023 0.000 1.239 7 L CA -0.459 54.439 54.840 0.097 0.000 1.035 7 L CB -0.281 41.850 42.059 0.121 0.000 1.360 7 L HN 0.432 nan 8.230 nan 0.000 0.529 8 E N 2.021 122.226 120.200 0.008 0.000 2.614 8 E HA 0.035 4.385 4.350 -0.000 0.000 0.245 8 E C 1.220 177.815 176.600 -0.009 0.000 1.039 8 E CA 1.043 57.443 56.400 0.001 0.000 0.948 8 E CB 0.566 30.264 29.700 -0.003 0.000 0.937 8 E HN 0.524 nan 8.360 nan 0.000 0.498 9 G N 2.699 111.493 108.800 -0.009 0.000 2.175 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 9 G C 0.416 175.290 174.900 -0.043 0.000 0.982 9 G CA 0.028 45.118 45.100 -0.017 0.000 0.641 9 G HN 0.586 nan 8.290 nan 0.000 0.527 10 C N 1.973 121.238 119.300 -0.060 0.000 2.466 10 C HA 0.734 5.194 4.460 -0.000 0.000 0.379 10 C C 1.169 176.048 174.990 -0.184 0.000 1.251 10 C CA 0.328 59.282 59.018 -0.107 0.000 2.263 10 C CB 0.743 28.430 27.740 -0.088 0.000 2.511 10 C HN 0.819 nan 8.230 nan 0.000 0.573 11 T N 0.433 114.798 114.554 -0.316 0.000 2.837 11 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 11 T C -0.430 173.920 174.700 -0.584 0.000 0.984 11 T CA -0.374 61.325 62.100 -0.669 0.000 1.049 11 T CB 1.310 69.494 68.868 -1.140 0.000 0.947 11 T HN 1.054 nan 8.240 nan 0.000 0.472 12 A N 2.916 125.430 122.820 -0.510 0.000 2.454 12 A HA 0.803 5.123 4.320 -0.000 0.000 0.302 12 A C -1.211 176.339 177.584 -0.057 0.000 1.079 12 A CA -1.030 50.860 52.037 -0.245 0.000 0.731 12 A CB 1.747 20.651 19.000 -0.160 0.000 1.299 12 A HN 1.141 nan 8.150 nan 0.000 0.413 13 L N 1.946 123.162 121.223 -0.012 0.000 2.406 13 L HA 0.719 5.059 4.340 -0.000 0.000 0.270 13 L C -1.619 175.267 176.870 0.028 0.000 0.982 13 L CA -0.288 54.607 54.840 0.093 0.000 0.843 13 L CB 1.707 43.815 42.059 0.083 0.000 1.225 13 L HN 0.385 nan 8.230 nan 0.000 0.412 14 V N 3.781 123.719 119.914 0.041 0.000 2.378 14 V HA 0.501 4.621 4.120 -0.000 0.000 0.288 14 V C 0.405 176.528 176.094 0.048 0.000 1.016 14 V CA -0.209 62.096 62.300 0.008 0.000 0.840 14 V CB 1.790 33.587 31.823 -0.043 0.000 0.994 14 V HN 0.880 nan 8.190 nan 0.000 0.431 15 T N 1.109 115.689 114.554 0.044 0.000 2.897 15 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 15 T C 0.900 175.649 174.700 0.082 0.000 1.004 15 T CA 0.336 62.475 62.100 0.065 0.000 1.106 15 T CB 1.281 70.180 68.868 0.052 0.000 0.949 15 T HN 1.895 nan 8.240 nan 0.000 0.520 16 G N 1.442 110.302 108.800 0.099 0.000 2.351 16 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.297 16 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.297 16 G C 0.621 175.609 174.900 0.147 0.000 1.054 16 G CA -0.156 45.013 45.100 0.115 0.000 1.123 16 G HN 1.491 nan 8.290 nan 0.000 0.512 17 G N -0.510 108.397 108.800 0.179 0.000 3.337 17 G HA2 0.393 4.353 3.960 -0.000 0.000 0.246 17 G HA3 0.393 4.353 3.960 -0.000 0.000 0.246 17 G C 1.515 176.669 174.900 0.423 0.000 1.131 17 G CA 1.171 46.427 45.100 0.259 0.000 0.773 17 G HN 1.369 nan 8.290 nan 0.000 0.544 18 S N 0.364 116.247 115.700 0.305 0.000 2.461 18 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 18 S C 1.108 175.891 174.600 0.305 0.000 1.005 18 S CA 0.021 58.387 58.200 0.277 0.000 0.942 18 S CB 0.054 63.335 63.200 0.136 0.000 0.776 18 S HN 0.659 nan 8.310 nan 0.000 0.514 19 R N -1.433 119.235 120.500 0.280 0.000 2.728 19 R HA 0.573 4.913 4.340 -0.000 0.000 0.274 19 R C 0.510 176.920 176.300 0.183 0.000 1.030 19 R CA -0.555 55.647 56.100 0.170 0.000 0.876 19 R CB -0.051 30.279 30.300 0.050 0.000 1.259 19 R HN 0.469 nan 8.270 nan 0.000 0.468 20 G N 1.111 109.978 108.800 0.112 0.000 2.527 20 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.268 20 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.268 20 G C 0.727 175.729 174.900 0.171 0.000 1.175 20 G CA 0.319 45.490 45.100 0.119 0.000 0.962 20 G HN 0.617 nan 8.290 nan 0.000 0.560 21 I N 1.903 122.560 120.570 0.144 0.000 2.252 21 I HA -0.017 4.152 4.170 -0.000 0.000 0.245 21 I C 3.113 179.316 176.117 0.144 0.000 1.102 21 I CA 1.812 63.192 61.300 0.134 0.000 1.385 21 I CB -0.791 37.275 38.000 0.110 0.000 1.064 21 I HN 0.657 nan 8.210 nan 0.000 0.414 22 G N 0.160 109.053 108.800 0.156 0.000 2.440 22 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 22 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 22 G C 1.666 176.673 174.900 0.179 0.000 1.154 22 G CA 0.773 45.958 45.100 0.142 0.000 0.767 22 G HN 0.368 nan 8.290 nan 0.000 0.552 23 Y N 1.969 122.364 120.300 0.159 0.000 2.274 23 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 23 Y C 2.683 178.689 175.900 0.176 0.000 1.145 23 Y CA 1.341 59.602 58.100 0.269 0.000 1.203 23 Y CB -0.274 38.365 38.460 0.298 0.000 0.984 23 Y HN 0.128 nan 8.280 nan 0.000 0.533 24 G N -0.166 108.825 108.800 0.319 0.000 2.430 24 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 24 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 24 G C 1.644 176.563 174.900 0.032 0.000 1.146 24 G CA 0.864 46.083 45.100 0.199 0.000 0.793 24 G HN 0.454 nan 8.290 nan 0.000 0.537 25 I N 0.559 121.131 120.570 0.002 0.000 2.353 25 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 25 I C 2.620 178.624 176.117 -0.189 0.000 1.119 25 I CA 0.414 61.672 61.300 -0.070 0.000 1.417 25 I CB -0.199 37.776 38.000 -0.041 0.000 1.078 25 I HN -0.004 nan 8.210 nan 0.000 0.421 26 V N 0.806 120.550 119.914 -0.283 0.000 2.427 26 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 26 V C 2.377 178.032 176.094 -0.731 0.000 1.051 26 V CA 1.697 63.669 62.300 -0.547 0.000 1.048 26 V CB -0.506 30.803 31.823 -0.856 0.000 0.666 26 V HN 0.410 nan 8.190 nan 0.000 0.456 27 E N -0.298 119.533 120.200 -0.615 0.000 2.072 27 E HA -0.223 4.127 4.350 -0.000 0.000 0.190 27 E C 2.214 178.520 176.600 -0.491 0.000 0.982 27 E CA 1.134 57.173 56.400 -0.602 0.000 0.803 27 E CB 0.019 29.653 29.700 -0.111 0.000 0.755 27 E HN 0.555 nan 8.360 nan 0.000 0.453 28 E N 1.347 121.396 120.200 -0.251 0.000 2.031 28 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 28 E C 2.059 178.545 176.600 -0.189 0.000 0.994 28 E CA 0.969 57.281 56.400 -0.146 0.000 0.800 28 E CB -0.203 29.460 29.700 -0.063 0.000 0.752 28 E HN 0.144 nan 8.360 nan 0.000 0.447 29 L N -0.201 120.882 121.223 -0.233 0.000 2.083 29 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 29 L C 2.480 179.193 176.870 -0.261 0.000 1.083 29 L CA 1.103 55.823 54.840 -0.200 0.000 0.752 29 L CB -0.623 41.314 42.059 -0.203 0.000 0.899 29 L HN 0.230 nan 8.230 nan 0.000 0.433 30 A N 0.123 122.651 122.820 -0.487 0.000 1.930 30 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 30 A C 2.455 179.737 177.584 -0.503 0.000 1.175 30 A CA 1.669 53.355 52.037 -0.585 0.000 0.627 30 A CB -0.538 17.847 19.000 -1.026 0.000 0.815 30 A HN 0.503 nan 8.150 nan 0.000 0.443 31 S N -0.853 114.502 115.700 -0.575 0.000 2.555 31 S HA 0.115 4.585 4.470 -0.000 0.000 0.230 31 S C 1.274 175.879 174.600 0.008 0.000 0.978 31 S CA 0.912 59.037 58.200 -0.125 0.000 0.934 31 S CB -0.337 62.863 63.200 -0.000 0.000 0.766 31 S HN 0.383 nan 8.310 nan 0.000 0.533 32 L N 0.388 121.602 121.223 -0.015 0.000 2.640 32 L HA 0.453 4.793 4.340 -0.000 0.000 0.230 32 L C 1.750 178.650 176.870 0.049 0.000 1.123 32 L CA 0.466 55.348 54.840 0.069 0.000 0.900 32 L CB 0.430 42.600 42.059 0.186 0.000 1.146 32 L HN 0.574 nan 8.230 nan 0.000 0.484 33 G N -0.651 108.158 108.800 0.015 0.000 2.284 33 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.201 33 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.201 33 G C 0.432 175.328 174.900 -0.007 0.000 0.998 33 G CA -0.213 44.897 45.100 0.016 0.000 0.651 33 G HN 0.366 nan 8.290 nan 0.000 0.489 34 A N 0.422 123.219 122.820 -0.038 0.000 2.445 34 A HA 0.683 5.003 4.320 -0.000 0.000 0.242 34 A C 0.735 178.285 177.584 -0.057 0.000 1.075 34 A CA 1.149 53.147 52.037 -0.066 0.000 0.777 34 A CB 0.738 19.678 19.000 -0.100 0.000 1.013 34 A HN 1.438 nan 8.150 nan 0.000 0.493 35 S N 1.058 116.740 115.700 -0.029 0.000 2.438 35 S HA 0.545 5.015 4.470 -0.000 0.000 0.293 35 S C -0.355 174.311 174.600 0.110 0.000 1.141 35 S CA -0.534 57.717 58.200 0.085 0.000 1.080 35 S CB 0.055 63.359 63.200 0.174 0.000 0.978 35 S HN 0.668 nan 8.310 nan 0.000 0.479 36 V N 5.163 125.156 119.914 0.132 0.000 2.919 36 V HA 0.587 4.707 4.120 -0.000 0.000 0.316 36 V C -1.171 175.078 176.094 0.260 0.000 1.077 36 V CA -0.837 61.540 62.300 0.128 0.000 0.977 36 V CB 1.695 33.435 31.823 -0.137 0.000 1.039 36 V HN 0.858 nan 8.190 nan 0.000 0.441 37 Y N 0.914 121.313 120.300 0.165 0.000 2.421 37 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 37 Y C -0.087 175.820 175.900 0.013 0.000 0.996 37 Y CA -0.154 57.983 58.100 0.061 0.000 1.046 37 Y CB 2.208 40.724 38.460 0.093 0.000 1.226 37 Y HN 0.747 nan 8.280 nan 0.000 0.445 38 T N 4.244 118.822 114.554 0.040 0.000 2.864 38 T HA 0.797 5.147 4.350 -0.000 0.000 0.289 38 T C -1.493 173.291 174.700 0.140 0.000 1.082 38 T CA -0.215 61.953 62.100 0.113 0.000 1.009 38 T CB 0.600 69.512 68.868 0.073 0.000 1.234 38 T HN 0.922 nan 8.240 nan 0.000 0.526 39 C N 0.989 120.374 119.300 0.141 0.000 3.239 39 C HA 0.968 5.428 4.460 -0.000 0.000 0.329 39 C C -0.569 174.486 174.990 0.108 0.000 1.252 39 C CA -0.521 58.571 59.018 0.124 0.000 1.323 39 C CB 0.768 28.590 27.740 0.137 0.000 1.663 39 C HN 1.088 nan 8.230 nan 0.000 0.487 40 S N 1.053 116.806 115.700 0.087 0.000 2.656 40 S HA 0.595 5.065 4.470 -0.000 0.000 0.273 40 S C -0.084 174.550 174.600 0.057 0.000 1.168 40 S CA -0.760 57.487 58.200 0.078 0.000 0.817 40 S CB 1.462 64.713 63.200 0.085 0.000 1.146 40 S HN 0.935 nan 8.310 nan 0.000 0.475 41 R N 0.593 121.123 120.500 0.049 0.000 2.310 41 R HA 0.255 4.595 4.340 -0.000 0.000 0.202 41 R C -0.067 176.250 176.300 0.028 0.000 0.933 41 R CA 0.159 56.281 56.100 0.037 0.000 1.054 41 R CB -0.070 30.250 30.300 0.035 0.000 0.985 41 R HN 0.574 nan 8.270 nan 0.000 0.489 42 N N 0.149 118.864 118.700 0.026 0.000 2.352 42 N HA 0.000 4.740 4.740 -0.000 0.000 0.291 42 N C -0.052 175.463 175.510 0.008 0.000 1.040 42 N CA -0.154 52.905 53.050 0.015 0.000 0.864 42 N CB 2.127 40.621 38.487 0.011 0.000 1.440 42 N HN -0.186 nan 8.380 nan 0.000 0.483 43 Q N 3.227 123.028 119.800 0.001 0.000 2.049 43 Q HA 0.043 4.383 4.340 -0.000 0.000 0.198 43 Q C 1.591 177.580 176.000 -0.019 0.000 0.971 43 Q CA 1.683 57.482 55.803 -0.008 0.000 0.833 43 Q CB 0.047 28.780 28.738 -0.008 0.000 0.896 43 Q HN 0.704 nan 8.270 nan 0.000 0.434 44 K N 0.157 120.546 120.400 -0.018 0.000 2.020 44 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 44 K C 1.867 178.445 176.600 -0.037 0.000 1.050 44 K CA 1.858 58.130 56.287 -0.026 0.000 0.929 44 K CB -0.081 32.406 32.500 -0.022 0.000 0.714 44 K HN 0.303 nan 8.250 nan 0.000 0.443 45 E N 0.577 120.759 120.200 -0.029 0.000 2.058 45 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 45 E C 2.182 178.748 176.600 -0.057 0.000 0.997 45 E CA 1.324 57.702 56.400 -0.037 0.000 0.801 45 E CB -0.154 29.538 29.700 -0.012 0.000 0.746 45 E HN 0.336 nan 8.360 nan 0.000 0.450 46 L N 1.238 122.438 121.223 -0.037 0.000 2.042 46 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 46 L C 2.147 178.958 176.870 -0.099 0.000 1.076 46 L CA 0.920 55.732 54.840 -0.047 0.000 0.749 46 L CB -0.485 41.568 42.059 -0.011 0.000 0.893 46 L HN 0.158 nan 8.230 nan 0.000 0.432 47 N N -0.152 118.501 118.700 -0.078 0.000 2.188 47 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 47 N C 1.444 176.885 175.510 -0.114 0.000 1.018 47 N CA 1.147 54.148 53.050 -0.081 0.000 0.858 47 N CB -0.268 38.186 38.487 -0.055 0.000 0.989 47 N HN 0.256 nan 8.380 nan 0.000 0.426 48 D N -0.214 120.113 120.400 -0.122 0.000 2.219 48 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 48 D C 1.832 177.992 176.300 -0.234 0.000 0.970 48 D CA 0.342 54.261 54.000 -0.136 0.000 0.851 48 D CB -0.158 40.580 40.800 -0.104 0.000 0.943 48 D HN 0.209 nan 8.370 nan 0.000 0.488 49 C N 0.142 119.228 119.300 -0.356 0.000 2.462 49 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 49 C C 2.848 177.278 174.990 -0.932 0.000 1.253 49 C CA 0.117 58.649 59.018 -0.809 0.000 1.713 49 C CB -0.972 26.146 27.740 -1.037 0.000 2.049 49 C HN 0.359 nan 8.230 nan 0.000 0.477 50 L N 0.244 121.205 121.223 -0.435 0.000 2.127 50 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 50 L C 2.635 179.479 176.870 -0.043 0.000 1.089 50 L CA 1.608 56.412 54.840 -0.059 0.000 0.757 50 L CB -1.057 41.007 42.059 0.008 0.000 0.899 50 L HN 0.416 nan 8.230 nan 0.000 0.434 51 T N -1.249 113.238 114.554 -0.111 0.000 2.708 51 T HA -0.261 4.089 4.350 -0.000 0.000 0.266 51 T C 1.835 176.498 174.700 -0.061 0.000 1.037 51 T CA 1.550 63.610 62.100 -0.067 0.000 1.146 51 T CB -0.080 68.744 68.868 -0.073 0.000 0.865 51 T HN 0.229 nan 8.240 nan 0.000 0.435 52 Q N -0.272 119.455 119.800 -0.122 0.000 2.046 52 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 52 Q C 2.011 178.032 176.000 0.035 0.000 0.975 52 Q CA 1.546 57.310 55.803 -0.065 0.000 0.836 52 Q CB -0.355 28.337 28.738 -0.076 0.000 0.896 52 Q HN 0.541 nan 8.270 nan 0.000 0.428 53 W N 0.792 122.114 121.300 0.037 0.000 2.338 53 W HA -0.107 4.553 4.660 -0.000 0.000 0.304 53 W C 2.042 178.514 176.519 -0.080 0.000 1.212 53 W CA 1.262 58.644 57.345 0.061 0.000 1.264 53 W CB -0.656 28.903 29.460 0.165 0.000 1.142 53 W HN 0.293 nan 8.180 nan 0.000 0.512 54 R N 0.368 120.981 120.500 0.188 0.000 2.235 54 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 54 R C 2.169 178.455 176.300 -0.022 0.000 1.059 54 R CA 1.357 57.505 56.100 0.080 0.000 0.997 54 R CB -0.530 29.821 30.300 0.085 0.000 0.884 54 R HN 0.079 nan 8.270 nan 0.000 0.462 55 S N 0.396 116.066 115.700 -0.049 0.000 2.561 55 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 55 S C 1.336 175.854 174.600 -0.137 0.000 0.977 55 S CA 0.509 58.668 58.200 -0.069 0.000 0.926 55 S CB 0.179 63.350 63.200 -0.048 0.000 0.769 55 S HN 0.194 nan 8.310 nan 0.000 0.533 56 K N 0.370 120.601 120.400 -0.280 0.000 2.373 56 K HA 0.321 4.641 4.320 -0.000 0.000 0.202 56 K C 0.997 177.315 176.600 -0.470 0.000 1.025 56 K CA 0.291 56.287 56.287 -0.485 0.000 1.115 56 K CB 0.371 32.291 32.500 -0.966 0.000 0.858 56 K HN 0.455 nan 8.250 nan 0.000 0.525 57 G N 1.703 110.365 108.800 -0.231 0.000 2.143 57 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 57 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 57 G C 0.050 175.012 174.900 0.103 0.000 0.991 57 G CA -0.196 44.873 45.100 -0.052 0.000 0.689 57 G HN 0.292 nan 8.290 nan 0.000 0.522 58 F N 0.549 120.530 119.950 0.052 0.000 2.418 58 F HA 0.381 4.908 4.527 -0.000 0.000 0.341 58 F C 1.183 177.003 175.800 0.034 0.000 1.120 58 F CA -0.521 57.492 58.000 0.022 0.000 1.232 58 F CB 0.754 39.747 39.000 -0.011 0.000 1.175 58 F HN -0.109 nan 8.300 nan 0.000 0.569 59 K N 2.590 123.124 120.400 0.224 0.000 2.264 59 K HA 0.569 4.889 4.320 -0.000 0.000 0.277 59 K C -1.121 175.560 176.600 0.134 0.000 1.067 59 K CA -0.390 55.992 56.287 0.157 0.000 0.900 59 K CB 1.652 34.231 32.500 0.133 0.000 1.124 59 K HN 0.292 nan 8.250 nan 0.000 0.469 60 V N 1.800 121.794 119.914 0.133 0.000 3.087 60 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 60 V C -1.277 174.825 176.094 0.013 0.000 1.187 60 V CA -0.798 61.544 62.300 0.070 0.000 0.999 60 V CB 2.517 34.383 31.823 0.073 0.000 1.049 60 V HN 0.738 nan 8.190 nan 0.000 0.431 61 E N 1.472 121.568 120.200 -0.174 0.000 2.390 61 E HA 0.893 5.243 4.350 -0.000 0.000 0.277 61 E C -1.139 175.017 176.600 -0.740 0.000 0.939 61 E CA -0.071 56.063 56.400 -0.443 0.000 0.769 61 E CB 2.265 31.543 29.700 -0.704 0.000 1.251 61 E HN 1.137 nan 8.360 nan 0.000 0.450 62 A N 1.526 123.962 122.820 -0.640 0.000 2.609 62 A HA 0.882 5.202 4.320 -0.000 0.000 0.291 62 A C -1.172 176.222 177.584 -0.317 0.000 1.096 62 A CA -0.054 51.678 52.037 -0.509 0.000 0.684 62 A CB 1.645 20.579 19.000 -0.109 0.000 1.282 62 A HN 1.029 nan 8.150 nan 0.000 0.412 63 S N -0.383 115.259 115.700 -0.096 0.000 2.543 63 S HA 0.527 4.997 4.470 -0.000 0.000 0.274 63 S C -1.099 173.535 174.600 0.055 0.000 1.149 63 S CA -0.436 57.773 58.200 0.014 0.000 0.866 63 S CB 0.833 64.095 63.200 0.102 0.000 1.111 63 S HN 1.528 nan 8.310 nan 0.000 0.457 64 V N 2.173 122.109 119.914 0.036 0.000 2.529 64 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 64 V C 0.577 176.698 176.094 0.044 0.000 1.028 64 V CA 0.074 62.396 62.300 0.037 0.000 1.074 64 V CB 0.072 31.909 31.823 0.023 0.000 0.958 64 V HN 1.021 nan 8.190 nan 0.000 0.481 65 C N 4.955 124.284 119.300 0.048 0.000 2.880 65 C HA 0.540 5.000 4.460 -0.000 0.000 0.320 65 C C -1.070 173.946 174.990 0.043 0.000 1.176 65 C CA -0.790 58.254 59.018 0.044 0.000 1.390 65 C CB 1.699 29.468 27.740 0.049 0.000 1.846 65 C HN 0.920 nan 8.230 nan 0.000 0.478 66 D N 4.050 124.473 120.400 0.038 0.000 2.472 66 D HA 0.328 4.968 4.640 -0.000 0.000 0.234 66 D C 0.921 177.248 176.300 0.044 0.000 1.088 66 D CA -0.333 53.691 54.000 0.040 0.000 0.882 66 D CB 0.642 41.462 40.800 0.034 0.000 1.037 66 D HN 0.635 nan 8.370 nan 0.000 0.520 67 L N 2.312 123.565 121.223 0.049 0.000 2.642 67 L HA -0.095 4.245 4.340 -0.000 0.000 0.236 67 L C 2.098 179.004 176.870 0.059 0.000 1.169 67 L CA 0.786 55.659 54.840 0.055 0.000 0.851 67 L CB -0.470 41.623 42.059 0.057 0.000 0.968 67 L HN 0.338 nan 8.230 nan 0.000 0.453 68 S N -2.720 113.010 115.700 0.050 0.000 2.528 68 S HA -0.011 4.459 4.470 -0.000 0.000 0.219 68 S C 1.094 175.721 174.600 0.045 0.000 0.985 68 S CA -0.143 58.084 58.200 0.046 0.000 0.914 68 S CB 0.070 63.293 63.200 0.039 0.000 0.776 68 S HN 0.240 nan 8.310 nan 0.000 0.526 69 S N 1.714 117.443 115.700 0.048 0.000 2.404 69 S HA 0.363 4.833 4.470 -0.000 0.000 0.309 69 S C 1.011 175.651 174.600 0.066 0.000 1.076 69 S CA -0.852 57.376 58.200 0.046 0.000 1.095 69 S CB 0.830 64.053 63.200 0.039 0.000 0.972 69 S HN 0.588 nan 8.310 nan 0.000 0.484 70 R N 3.999 124.539 120.500 0.066 0.000 2.096 70 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 70 R C 2.238 178.623 176.300 0.141 0.000 1.139 70 R CA 2.604 58.773 56.100 0.114 0.000 0.952 70 R CB -0.850 29.451 30.300 0.002 0.000 0.854 70 R HN 0.698 nan 8.270 nan 0.000 0.436 71 S N 0.049 115.797 115.700 0.079 0.000 2.370 71 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 71 S C 1.766 176.395 174.600 0.048 0.000 1.033 71 S CA 1.525 59.762 58.200 0.062 0.000 1.011 71 S CB -0.289 62.934 63.200 0.039 0.000 0.852 71 S HN 0.586 nan 8.310 nan 0.000 0.457 72 E N 0.666 120.892 120.200 0.044 0.000 2.204 72 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 72 E C 2.505 179.117 176.600 0.019 0.000 0.989 72 E CA 0.633 57.050 56.400 0.029 0.000 0.824 72 E CB -0.077 29.642 29.700 0.031 0.000 0.756 72 E HN 0.587 nan 8.360 nan 0.000 0.477 73 R N 0.619 121.140 120.500 0.035 0.000 2.075 73 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 73 R C 2.308 178.562 176.300 -0.077 0.000 1.126 73 R CA 1.249 57.342 56.100 -0.012 0.000 0.963 73 R CB -0.138 30.177 30.300 0.025 0.000 0.858 73 R HN 0.293 nan 8.270 nan 0.000 0.435 74 Q N 0.188 119.966 119.800 -0.038 0.000 2.369 74 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 74 Q C 1.463 177.443 176.000 -0.034 0.000 0.963 74 Q CA 0.817 56.591 55.803 -0.049 0.000 0.894 74 Q CB 0.051 28.799 28.738 0.017 0.000 0.965 74 Q HN 0.431 nan 8.270 nan 0.000 0.475 75 E N 0.978 121.162 120.200 -0.025 0.000 2.076 75 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 75 E C 1.896 178.458 176.600 -0.065 0.000 0.979 75 E CA 0.368 56.750 56.400 -0.031 0.000 0.807 75 E CB 0.098 29.789 29.700 -0.014 0.000 0.761 75 E HN 0.245 nan 8.360 nan 0.000 0.454 76 L N 0.638 121.820 121.223 -0.068 0.000 2.042 76 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 76 L C 2.309 179.068 176.870 -0.184 0.000 1.076 76 L CA 1.585 56.359 54.840 -0.110 0.000 0.749 76 L CB -0.302 41.715 42.059 -0.071 0.000 0.893 76 L HN 0.190 nan 8.230 nan 0.000 0.432 77 M N -0.097 119.419 119.600 -0.139 0.000 2.159 77 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 77 M C 1.919 178.096 176.300 -0.206 0.000 1.063 77 M CA 1.518 56.733 55.300 -0.143 0.000 1.110 77 M CB -0.771 31.814 32.600 -0.026 0.000 1.374 77 M HN 0.334 nan 8.290 nan 0.000 0.411 78 N N -0.719 117.898 118.700 -0.139 0.000 2.120 78 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 78 N C 1.632 177.014 175.510 -0.213 0.000 1.024 78 N CA 2.063 55.027 53.050 -0.143 0.000 0.852 78 N CB -0.915 37.529 38.487 -0.072 0.000 1.003 78 N HN 0.401 nan 8.380 nan 0.000 0.424 79 T N 0.834 115.258 114.554 -0.216 0.000 2.708 79 T HA -0.035 4.314 4.350 -0.000 0.000 0.266 79 T C 2.125 176.576 174.700 -0.415 0.000 1.037 79 T CA 0.962 62.913 62.100 -0.249 0.000 1.146 79 T CB -0.293 68.457 68.868 -0.197 0.000 0.865 79 T HN -0.021 nan 8.240 nan 0.000 0.435 80 V N 1.733 121.296 119.914 -0.584 0.000 2.358 80 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 80 V C 2.897 178.730 176.094 -0.434 0.000 1.047 80 V CA 1.491 63.367 62.300 -0.707 0.000 1.035 80 V CB -1.289 30.167 31.823 -0.612 0.000 0.658 80 V HN 0.508 nan 8.190 nan 0.000 0.452 81 A N 0.846 123.361 122.820 -0.507 0.000 1.892 81 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 81 A C 2.087 179.424 177.584 -0.412 0.000 1.188 81 A CA 2.399 54.020 52.037 -0.694 0.000 0.631 81 A CB -0.731 17.596 19.000 -1.121 0.000 0.822 81 A HN 0.602 nan 8.150 nan 0.000 0.447 82 N N -1.082 117.422 118.700 -0.327 0.000 2.106 82 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 82 N C 1.640 176.931 175.510 -0.365 0.000 1.029 82 N CA 1.711 54.611 53.050 -0.250 0.000 0.848 82 N CB -0.829 37.556 38.487 -0.170 0.000 1.007 82 N HN 0.780 nan 8.380 nan 0.000 0.423 83 H N -0.288 118.492 119.070 -0.484 0.000 2.353 83 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 83 H C 0.635 175.525 175.328 -0.731 0.000 1.103 83 H CA 1.690 57.372 56.048 -0.609 0.000 1.293 83 H CB -0.208 29.144 29.762 -0.683 0.000 1.372 83 H HN 0.123 nan 8.280 nan 0.000 0.501 84 F N 0.105 119.834 119.950 -0.367 0.000 2.641 84 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 84 F C 0.271 175.944 175.800 -0.211 0.000 1.098 84 F CA 0.008 57.820 58.000 -0.313 0.000 1.318 84 F CB -0.301 38.607 39.000 -0.152 0.000 1.035 84 F HN 0.232 nan 8.300 nan 0.000 0.551 85 H N -0.608 118.448 119.070 -0.024 0.000 2.692 85 H HA -0.172 4.384 4.556 -0.000 0.000 0.316 85 H C 1.653 176.971 175.328 -0.016 0.000 1.176 85 H CA 0.498 56.527 56.048 -0.032 0.000 1.142 85 H CB -1.596 28.155 29.762 -0.019 0.000 1.475 85 H HN 0.535 nan 8.280 nan 0.000 0.423 86 G N 0.279 109.074 108.800 -0.009 0.000 2.198 86 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 86 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 86 G C 0.106 175.079 174.900 0.121 0.000 1.025 86 G CA 0.828 45.946 45.100 0.031 0.000 0.769 86 G HN 0.564 nan 8.290 nan 0.000 0.507 87 K N -0.754 119.692 120.400 0.076 0.000 2.637 87 K HA 0.572 4.892 4.320 -0.000 0.000 0.248 87 K C -1.196 175.383 176.600 -0.034 0.000 0.971 87 K CA -0.840 55.475 56.287 0.047 0.000 0.858 87 K CB 2.007 34.526 32.500 0.031 0.000 1.170 87 K HN 0.143 nan 8.250 nan 0.000 0.443 88 L N 3.172 124.369 121.223 -0.043 0.000 2.376 88 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 88 L C -0.245 176.546 176.870 -0.132 0.000 0.987 88 L CA 0.005 54.759 54.840 -0.144 0.000 0.828 88 L CB 1.578 43.612 42.059 -0.042 0.000 1.249 88 L HN 0.511 nan 8.230 nan 0.000 0.409 89 N N 3.886 122.473 118.700 -0.188 0.000 2.402 89 N HA 0.324 5.064 4.740 -0.000 0.000 0.174 89 N C -0.635 174.802 175.510 -0.123 0.000 1.027 89 N CA 0.677 53.644 53.050 -0.139 0.000 0.891 89 N CB 0.258 38.660 38.487 -0.141 0.000 1.016 89 N HN 0.479 nan 8.380 nan 0.000 0.439 90 I N 0.630 121.113 120.570 -0.146 0.000 2.545 90 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 90 I C -1.537 174.515 176.117 -0.108 0.000 1.040 90 I CA -1.034 60.193 61.300 -0.123 0.000 1.068 90 I CB 2.500 40.420 38.000 -0.133 0.000 1.251 90 I HN -0.162 nan 8.210 nan 0.000 0.424 91 L N 7.828 128.991 121.223 -0.100 0.000 2.372 91 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 91 L C -1.227 175.557 176.870 -0.143 0.000 0.989 91 L CA -0.436 54.344 54.840 -0.100 0.000 0.841 91 L CB 1.678 43.685 42.059 -0.087 0.000 1.225 91 L HN 0.338 nan 8.230 nan 0.000 0.414 92 V N 4.793 124.640 119.914 -0.112 0.000 2.334 92 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 92 V C 0.074 176.112 176.094 -0.092 0.000 1.016 92 V CA -0.519 61.713 62.300 -0.113 0.000 0.832 92 V CB 1.090 32.867 31.823 -0.077 0.000 0.999 92 V HN 0.767 nan 8.190 nan 0.000 0.439 93 N N 3.703 122.319 118.700 -0.139 0.000 2.555 93 N HA 0.168 4.908 4.740 -0.000 0.000 0.244 93 N C 0.897 176.428 175.510 0.035 0.000 1.114 93 N CA -0.183 52.832 53.050 -0.058 0.000 0.963 93 N CB 0.313 38.739 38.487 -0.101 0.000 1.276 93 N HN 0.763 nan 8.380 nan 0.000 0.510 94 N N 1.928 120.658 118.700 0.049 0.000 2.463 94 N HA 0.133 4.873 4.740 -0.000 0.000 0.183 94 N C 0.115 175.685 175.510 0.101 0.000 1.064 94 N CA -0.187 52.910 53.050 0.078 0.000 0.879 94 N CB 0.333 38.861 38.487 0.067 0.000 1.148 94 N HN 0.423 nan 8.380 nan 0.000 0.451 95 A N 0.057 122.932 122.820 0.093 0.000 2.598 95 A HA 0.448 4.768 4.320 -0.000 0.000 0.239 95 A C 0.528 178.181 177.584 0.116 0.000 1.032 95 A CA 0.893 52.989 52.037 0.100 0.000 0.760 95 A CB -0.642 18.410 19.000 0.086 0.000 0.946 95 A HN 0.466 nan 8.150 nan 0.000 0.512 96 G N 0.782 109.657 108.800 0.125 0.000 2.702 96 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 96 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 96 G C -0.933 174.055 174.900 0.147 0.000 1.463 96 G CA -0.080 45.112 45.100 0.155 0.000 0.890 96 G HN 1.726 nan 8.290 nan 0.000 0.534 97 I N -1.109 119.556 120.570 0.158 0.000 2.730 97 I HA 0.884 5.054 4.170 -0.000 0.000 0.298 97 I C -0.464 175.706 176.117 0.089 0.000 1.089 97 I CA -1.444 59.911 61.300 0.091 0.000 1.041 97 I CB 2.464 40.496 38.000 0.053 0.000 1.235 97 I HN 0.522 nan 8.210 nan 0.000 0.423 98 V N 2.995 122.842 119.914 -0.110 0.000 2.715 98 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 98 V C -0.354 175.497 176.094 -0.405 0.000 1.054 98 V CA -0.653 61.426 62.300 -0.368 0.000 0.928 98 V CB 1.690 33.033 31.823 -0.799 0.000 1.007 98 V HN 0.724 nan 8.190 nan 0.000 0.437 99 I N 3.402 123.759 120.570 -0.355 0.000 2.521 99 I HA 0.309 4.479 4.170 -0.000 0.000 0.277 99 I C -1.275 174.718 176.117 -0.206 0.000 1.054 99 I CA -0.388 60.742 61.300 -0.282 0.000 1.117 99 I CB 1.420 39.286 38.000 -0.223 0.000 1.217 99 I HN 0.619 nan 8.210 nan 0.000 0.469 100 Y N 5.778 126.052 120.300 -0.043 0.000 2.517 100 Y HA 0.262 4.812 4.550 -0.000 0.000 0.341 100 Y C 0.502 176.308 175.900 -0.157 0.000 1.247 100 Y CA 0.089 58.133 58.100 -0.095 0.000 1.774 100 Y CB -0.334 37.958 38.460 -0.280 0.000 1.641 100 Y HN 0.392 nan 8.280 nan 0.000 0.457 101 K N 0.838 121.445 120.400 0.344 0.000 2.495 101 K HA 0.365 4.685 4.320 -0.000 0.000 0.268 101 K C -0.519 176.496 176.600 0.691 0.000 1.008 101 K CA -1.126 55.403 56.287 0.404 0.000 0.882 101 K CB 2.493 35.107 32.500 0.190 0.000 1.443 101 K HN 0.350 nan 8.250 nan 0.000 0.447 102 E N 0.069 120.579 120.200 0.516 0.000 2.345 102 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 102 E C 0.748 177.511 176.600 0.272 0.000 1.117 102 E CA -0.057 56.530 56.400 0.312 0.000 0.913 102 E CB 1.011 30.825 29.700 0.190 0.000 1.057 102 E HN 0.693 nan 8.360 nan 0.000 0.432 103 A N 2.383 125.273 122.820 0.115 0.000 1.917 103 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 103 A C 1.827 179.456 177.584 0.075 0.000 1.182 103 A CA 2.200 54.249 52.037 0.021 0.000 0.633 103 A CB -0.535 18.449 19.000 -0.027 0.000 0.819 103 A HN 0.646 nan 8.150 nan 0.000 0.448 104 K N -1.278 119.177 120.400 0.092 0.000 2.487 104 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 104 K C -0.084 176.594 176.600 0.129 0.000 1.027 104 K CA 1.180 57.519 56.287 0.087 0.000 1.054 104 K CB 0.095 32.628 32.500 0.056 0.000 0.824 104 K HN 0.181 nan 8.250 nan 0.000 0.510 105 D N 0.003 120.524 120.400 0.201 0.000 2.363 105 D HA 0.054 4.694 4.640 -0.000 0.000 0.214 105 D C -0.697 175.733 176.300 0.217 0.000 1.093 105 D CA -0.082 54.030 54.000 0.186 0.000 0.837 105 D CB 0.062 40.967 40.800 0.175 0.000 0.948 105 D HN 0.201 nan 8.370 nan 0.000 0.507 106 Y N 1.329 121.675 120.300 0.077 0.000 2.346 106 Y HA 0.124 4.674 4.550 -0.000 0.000 0.330 106 Y C 1.601 177.545 175.900 0.072 0.000 1.178 106 Y CA -0.242 57.911 58.100 0.088 0.000 1.331 106 Y CB 0.864 39.395 38.460 0.120 0.000 1.253 106 Y HN -0.183 nan 8.280 nan 0.000 0.529 107 T N -1.543 113.089 114.554 0.130 0.000 2.912 107 T HA 0.212 4.562 4.350 -0.000 0.000 0.280 107 T C 0.916 175.713 174.700 0.161 0.000 0.989 107 T CA -0.858 61.304 62.100 0.104 0.000 0.995 107 T CB 1.161 70.056 68.868 0.045 0.000 1.077 107 T HN 0.401 nan 8.240 nan 0.000 0.531 108 V N 1.203 121.192 119.914 0.124 0.000 2.594 108 V HA -0.093 4.027 4.120 -0.000 0.000 0.253 108 V C 2.586 178.790 176.094 0.183 0.000 1.069 108 V CA 1.922 64.316 62.300 0.156 0.000 1.082 108 V CB -1.170 30.712 31.823 0.098 0.000 0.680 108 V HN 0.888 nan 8.190 nan 0.000 0.469 109 E N -0.088 120.182 120.200 0.118 0.000 2.107 109 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 109 E C 2.011 178.663 176.600 0.087 0.000 0.982 109 E CA 1.153 57.606 56.400 0.087 0.000 0.809 109 E CB -0.189 29.538 29.700 0.044 0.000 0.756 109 E HN 0.576 nan 8.360 nan 0.000 0.459 110 D N -0.248 120.198 120.400 0.076 0.000 2.097 110 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 110 D C 1.832 178.256 176.300 0.208 0.000 0.989 110 D CA 1.002 55.011 54.000 0.016 0.000 0.827 110 D CB -0.330 40.312 40.800 -0.264 0.000 0.966 110 D HN 0.218 nan 8.370 nan 0.000 0.456 111 Y N 1.693 122.153 120.300 0.267 0.000 2.145 111 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 111 Y C 2.557 178.553 175.900 0.160 0.000 1.145 111 Y CA 1.642 59.908 58.100 0.277 0.000 1.148 111 Y CB -0.222 38.364 38.460 0.210 0.000 0.981 111 Y HN -0.187 nan 8.280 nan 0.000 0.507 112 S N 0.317 116.108 115.700 0.151 0.000 2.382 112 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 112 S C 1.847 176.434 174.600 -0.022 0.000 1.027 112 S CA 1.333 59.557 58.200 0.039 0.000 0.991 112 S CB -0.662 62.618 63.200 0.134 0.000 0.823 112 S HN 0.482 nan 8.310 nan 0.000 0.469 113 L N 1.651 122.885 121.223 0.017 0.000 2.005 113 L HA 0.097 4.437 4.340 -0.000 0.000 0.207 113 L C 1.950 178.825 176.870 0.007 0.000 1.072 113 L CA 1.614 56.464 54.840 0.016 0.000 0.744 113 L CB -0.630 41.443 42.059 0.023 0.000 0.895 113 L HN 0.317 nan 8.230 nan 0.000 0.433 114 I N -1.149 119.428 120.570 0.012 0.000 2.394 114 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 114 I C 2.285 178.390 176.117 -0.019 0.000 1.136 114 I CA 1.289 62.611 61.300 0.036 0.000 1.425 114 I CB 0.123 38.199 38.000 0.128 0.000 1.079 114 I HN 0.459 nan 8.210 nan 0.000 0.425 115 M N 0.160 119.665 119.600 -0.158 0.000 2.394 115 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 115 M C 2.276 178.590 176.300 0.024 0.000 1.073 115 M CA 1.943 57.159 55.300 -0.140 0.000 1.111 115 M CB -0.320 32.025 32.600 -0.425 0.000 1.401 115 M HN 0.320 nan 8.290 nan 0.000 0.448 116 S N -1.073 114.631 115.700 0.006 0.000 2.458 116 S HA 0.080 4.550 4.470 -0.000 0.000 0.223 116 S C 1.835 176.468 174.600 0.056 0.000 1.019 116 S CA 0.506 58.731 58.200 0.042 0.000 0.937 116 S CB -0.586 62.631 63.200 0.028 0.000 0.788 116 S HN 0.552 nan 8.310 nan 0.000 0.511 117 I N 1.660 122.265 120.570 0.058 0.000 2.429 117 I HA 0.027 4.197 4.170 -0.000 0.000 0.247 117 I C 2.099 178.271 176.117 0.091 0.000 1.099 117 I CA 0.668 62.010 61.300 0.070 0.000 1.422 117 I CB -0.271 37.769 38.000 0.067 0.000 1.112 117 I HN 0.230 nan 8.210 nan 0.000 0.430 118 N N 0.409 119.171 118.700 0.103 0.000 2.171 118 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 118 N C 1.381 176.997 175.510 0.177 0.000 1.021 118 N CA 1.376 54.500 53.050 0.123 0.000 0.854 118 N CB -0.110 38.430 38.487 0.089 0.000 0.994 118 N HN 0.237 nan 8.380 nan 0.000 0.426 119 F N 0.939 120.907 119.950 0.030 0.000 2.484 119 F HA 0.280 4.807 4.527 -0.000 0.000 0.268 119 F C 2.252 178.137 175.800 0.141 0.000 0.965 119 F CA 0.343 58.375 58.000 0.053 0.000 1.119 119 F CB -0.692 38.301 39.000 -0.013 0.000 1.153 119 F HN -0.120 nan 8.300 nan 0.000 0.689 120 E N 0.579 120.705 120.200 -0.124 0.000 2.108 120 E HA -0.337 4.013 4.350 -0.000 0.000 0.203 120 E C 2.113 178.680 176.600 -0.054 0.000 1.022 120 E CA 1.734 58.063 56.400 -0.120 0.000 0.823 120 E CB -0.403 29.328 29.700 0.053 0.000 0.744 120 E HN 0.493 nan 8.360 nan 0.000 0.456 121 A N 0.885 123.713 122.820 0.013 0.000 1.877 121 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 121 A C 2.384 180.001 177.584 0.055 0.000 1.186 121 A CA 2.043 54.117 52.037 0.061 0.000 0.620 121 A CB -0.785 18.256 19.000 0.068 0.000 0.822 121 A HN 0.431 nan 8.150 nan 0.000 0.443 122 A N -1.479 121.375 122.820 0.056 0.000 1.933 122 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 122 A C 2.162 179.854 177.584 0.181 0.000 1.175 122 A CA 1.765 53.879 52.037 0.129 0.000 0.628 122 A CB -0.759 18.383 19.000 0.237 0.000 0.814 122 A HN 0.780 nan 8.150 nan 0.000 0.444 123 Y N -0.206 120.018 120.300 -0.126 0.000 2.163 123 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 123 Y C 2.246 178.174 175.900 0.047 0.000 1.136 123 Y CA 1.853 59.875 58.100 -0.131 0.000 1.147 123 Y CB -1.128 36.994 38.460 -0.563 0.000 0.987 123 Y HN 0.597 nan 8.280 nan 0.000 0.509 124 H N -0.193 118.682 119.070 -0.326 0.000 2.267 124 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 124 H C 2.265 177.505 175.328 -0.145 0.000 1.080 124 H CA 1.805 57.653 56.048 -0.334 0.000 1.278 124 H CB -0.203 29.439 29.762 -0.201 0.000 1.365 124 H HN 0.367 nan 8.280 nan 0.000 0.489 125 L N -0.049 121.111 121.223 -0.104 0.000 2.079 125 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 125 L C 2.874 179.732 176.870 -0.021 0.000 1.081 125 L CA 0.874 55.640 54.840 -0.124 0.000 0.752 125 L CB -0.435 41.587 42.059 -0.062 0.000 0.896 125 L HN 0.268 nan 8.230 nan 0.000 0.433 126 S N -0.342 115.397 115.700 0.065 0.000 2.377 126 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 126 S C 1.970 176.759 174.600 0.315 0.000 1.042 126 S CA 1.683 60.015 58.200 0.219 0.000 1.086 126 S CB -0.281 63.128 63.200 0.347 0.000 0.995 126 S HN 0.182 nan 8.310 nan 0.000 0.428 127 V N 1.792 121.844 119.914 0.229 0.000 2.407 127 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 127 V C 2.137 178.246 176.094 0.026 0.000 1.055 127 V CA 1.499 63.904 62.300 0.176 0.000 1.049 127 V CB -0.630 31.209 31.823 0.028 0.000 0.662 127 V HN 0.397 nan 8.190 nan 0.000 0.455 128 L N -0.124 121.074 121.223 -0.042 0.000 2.056 128 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 128 L C 2.629 179.492 176.870 -0.011 0.000 1.078 128 L CA 1.568 56.367 54.840 -0.069 0.000 0.749 128 L CB -0.671 41.298 42.059 -0.150 0.000 0.901 128 L HN 0.351 nan 8.230 nan 0.000 0.433 129 A N -1.477 121.370 122.820 0.046 0.000 2.066 129 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 129 A C 2.147 179.692 177.584 -0.065 0.000 1.157 129 A CA 0.999 53.109 52.037 0.122 0.000 0.670 129 A CB -0.875 18.177 19.000 0.085 0.000 0.804 129 A HN 0.512 nan 8.150 nan 0.000 0.453 130 H N 1.250 120.149 119.070 -0.286 0.000 2.272 130 H HA -0.161 4.395 4.556 -0.000 0.000 0.289 130 H C -0.734 174.285 175.328 -0.515 0.000 1.100 130 H CA 2.751 58.462 56.048 -0.562 0.000 1.209 130 H CB -0.930 28.369 29.762 -0.772 0.000 1.348 130 H HN 0.364 nan 8.280 nan 0.000 0.481 131 P HA -0.136 nan 4.420 nan 0.000 0.220 131 P C 1.263 178.210 177.300 -0.589 0.000 1.148 131 P CA 1.270 63.952 63.100 -0.697 0.000 0.803 131 P CB -0.452 30.822 31.700 -0.710 0.000 0.782 132 F N -0.788 119.035 119.950 -0.211 0.000 2.416 132 F HA 0.101 4.628 4.527 -0.000 0.000 0.296 132 F C 2.471 178.162 175.800 -0.182 0.000 1.099 132 F CA 0.478 58.386 58.000 -0.153 0.000 1.427 132 F CB -1.506 37.434 39.000 -0.100 0.000 1.079 132 F HN -0.231 nan 8.300 nan 0.000 0.536 133 L N -0.172 120.980 121.223 -0.119 0.000 2.109 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 133 L C 2.509 179.246 176.870 -0.220 0.000 1.086 133 L CA 1.169 55.916 54.840 -0.156 0.000 0.760 133 L CB -0.456 41.492 42.059 -0.185 0.000 0.910 133 L HN 0.054 nan 8.230 nan 0.000 0.437 134 K N 0.513 120.690 120.400 -0.371 0.000 1.984 134 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 134 K C 2.095 178.581 176.600 -0.190 0.000 1.046 134 K CA 1.326 57.410 56.287 -0.338 0.000 0.934 134 K CB -0.185 32.020 32.500 -0.492 0.000 0.717 134 K HN 0.219 nan 8.250 nan 0.000 0.438 135 A N 0.840 123.566 122.820 -0.157 0.000 2.139 135 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 135 A C 1.956 179.509 177.584 -0.051 0.000 1.159 135 A CA 2.057 54.049 52.037 -0.075 0.000 0.662 135 A CB -0.730 18.260 19.000 -0.018 0.000 0.796 135 A HN 0.572 nan 8.150 nan 0.000 0.463 136 S N -1.491 114.171 115.700 -0.064 0.000 2.489 136 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 136 S C 0.824 175.386 174.600 -0.063 0.000 0.995 136 S CA 0.987 59.151 58.200 -0.059 0.000 0.934 136 S CB -0.336 62.819 63.200 -0.074 0.000 0.771 136 S HN 0.634 nan 8.310 nan 0.000 0.522 137 E N -0.399 119.758 120.200 -0.072 0.000 3.916 137 E HA -0.239 4.111 4.350 -0.000 0.000 0.331 137 E C 0.426 176.990 176.600 -0.060 0.000 0.729 137 E CA 1.170 57.532 56.400 -0.063 0.000 1.222 137 E CB -0.914 28.756 29.700 -0.050 0.000 1.633 137 E HN 0.671 nan 8.360 nan 0.000 0.437 138 R N 0.039 120.500 120.500 -0.066 0.000 2.797 138 R HA 0.259 4.599 4.340 -0.000 0.000 0.230 138 R C -0.189 176.071 176.300 -0.067 0.000 1.591 138 R CA 0.413 56.476 56.100 -0.061 0.000 1.501 138 R CB 0.312 30.576 30.300 -0.060 0.000 1.524 138 R HN 0.083 nan 8.270 nan 0.000 0.711 139 G N 0.757 109.518 108.800 -0.065 0.000 2.507 139 G HA2 0.288 4.248 3.960 -0.000 0.000 0.271 139 G HA3 0.288 4.248 3.960 -0.000 0.000 0.271 139 G C -0.606 174.273 174.900 -0.035 0.000 1.189 139 G CA -0.279 44.786 45.100 -0.060 0.000 0.859 139 G HN 0.404 nan 8.290 nan 0.000 0.542 140 N N -0.727 117.950 118.700 -0.037 0.000 2.369 140 N HA 0.402 5.142 4.740 -0.000 0.000 0.287 140 N C -1.534 173.954 175.510 -0.037 0.000 1.067 140 N CA -0.319 52.710 53.050 -0.036 0.000 0.888 140 N CB 2.731 41.172 38.487 -0.076 0.000 1.616 140 N HN 0.220 nan 8.380 nan 0.000 0.482 141 V N 2.074 121.975 119.914 -0.021 0.000 2.531 141 V HA 0.551 4.670 4.120 -0.000 0.000 0.301 141 V C -0.269 175.734 176.094 -0.151 0.000 1.034 141 V CA -0.715 61.525 62.300 -0.099 0.000 0.865 141 V CB 1.966 33.768 31.823 -0.035 0.000 0.995 141 V HN 0.324 nan 8.190 nan 0.000 0.424 142 V N 4.857 124.628 119.914 -0.239 0.000 2.588 142 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 142 V C -0.926 175.030 176.094 -0.230 0.000 1.042 142 V CA -0.536 61.679 62.300 -0.143 0.000 0.877 142 V CB 1.833 33.608 31.823 -0.081 0.000 0.996 142 V HN 0.683 nan 8.190 nan 0.000 0.425 143 F N 4.305 124.252 119.950 -0.004 0.000 2.436 143 F HA 0.567 5.094 4.527 -0.000 0.000 0.340 143 F C 0.216 176.017 175.800 0.002 0.000 1.113 143 F CA -0.825 57.180 58.000 0.008 0.000 1.022 143 F CB 1.623 40.628 39.000 0.009 0.000 1.128 143 F HN 0.209 nan 8.300 nan 0.000 0.466 144 I N 3.016 123.701 120.570 0.191 0.000 2.282 144 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 144 I C 0.644 176.839 176.117 0.130 0.000 1.090 144 I CA 0.225 61.602 61.300 0.128 0.000 1.231 144 I CB 0.078 38.142 38.000 0.106 0.000 1.434 144 I HN 0.614 nan 8.210 nan 0.000 0.487 145 S N 4.642 120.400 115.700 0.097 0.000 2.207 145 S HA 0.509 4.979 4.470 -0.000 0.000 0.226 145 S C 0.368 175.033 174.600 0.107 0.000 1.286 145 S CA -0.036 58.205 58.200 0.068 0.000 1.004 145 S CB 0.899 64.111 63.200 0.019 0.000 0.907 145 S HN 0.679 nan 8.310 nan 0.000 0.443 146 S N -1.812 113.974 115.700 0.144 0.000 2.578 146 S HA 0.286 4.756 4.470 -0.000 0.000 0.272 146 S C 0.452 175.221 174.600 0.281 0.000 1.145 146 S CA -0.116 58.214 58.200 0.217 0.000 0.835 146 S CB 0.805 64.134 63.200 0.214 0.000 1.104 146 S HN 1.241 nan 8.310 nan 0.000 0.458 147 V N 2.102 122.164 119.914 0.246 0.000 2.515 147 V HA 0.031 4.151 4.120 -0.000 0.000 0.250 147 V C 1.713 177.853 176.094 0.076 0.000 1.058 147 V CA 2.298 64.656 62.300 0.096 0.000 1.064 147 V CB -1.279 30.540 31.823 -0.006 0.000 0.675 147 V HN 0.856 nan 8.190 nan 0.000 0.461 148 S N 1.327 117.111 115.700 0.139 0.000 2.547 148 S HA 0.072 4.542 4.470 -0.000 0.000 0.235 148 S C 1.756 176.402 174.600 0.078 0.000 0.980 148 S CA 0.976 59.258 58.200 0.138 0.000 0.941 148 S CB -0.469 62.896 63.200 0.275 0.000 0.763 148 S HN 0.849 nan 8.310 nan 0.000 0.532 149 G N 0.226 109.064 108.800 0.063 0.000 2.985 149 G HA2 0.425 4.385 3.960 -0.000 0.000 0.209 149 G HA3 0.425 4.385 3.960 -0.000 0.000 0.209 149 G C 0.856 175.770 174.900 0.024 0.000 1.165 149 G CA 0.371 45.478 45.100 0.012 0.000 0.776 149 G HN 0.609 nan 8.290 nan 0.000 0.541 150 A N -0.645 122.195 122.820 0.033 0.000 2.474 150 A HA 0.675 4.995 4.320 -0.000 0.000 0.221 150 A C 0.257 177.828 177.584 -0.022 0.000 1.298 150 A CA 0.006 52.047 52.037 0.007 0.000 1.008 150 A CB 0.573 19.583 19.000 0.017 0.000 1.217 150 A HN 0.192 nan 8.150 nan 0.000 0.553 151 L N -0.648 120.565 121.223 -0.016 0.000 2.424 151 L HA 0.690 5.030 4.340 -0.000 0.000 0.258 151 L C -0.085 176.788 176.870 0.006 0.000 0.995 151 L CA -1.121 53.708 54.840 -0.018 0.000 0.821 151 L CB 2.071 44.107 42.059 -0.039 0.000 1.383 151 L HN 0.104 nan 8.230 nan 0.000 0.410 152 A N 1.871 124.692 122.820 0.001 0.000 2.454 152 A HA 0.595 4.915 4.320 -0.000 0.000 0.260 152 A C -0.506 177.090 177.584 0.020 0.000 1.106 152 A CA -0.080 51.963 52.037 0.009 0.000 0.780 152 A CB 0.301 19.297 19.000 -0.007 0.000 1.044 152 A HN 0.370 nan 8.150 nan 0.000 0.498 153 V N 4.989 124.930 119.914 0.044 0.000 2.760 153 V HA 0.349 4.469 4.120 -0.000 0.000 0.309 153 V C -2.426 173.699 176.094 0.052 0.000 1.077 153 V CA -1.584 60.749 62.300 0.056 0.000 0.910 153 V CB 2.107 33.990 31.823 0.100 0.000 1.008 153 V HN 0.827 nan 8.190 nan 0.000 0.424 154 P HA 0.072 nan 4.420 nan 0.000 0.260 154 P C -0.507 176.823 177.300 0.050 0.000 1.172 154 P CA 0.712 63.752 63.100 -0.100 0.000 0.760 154 P CB -0.132 31.494 31.700 -0.123 0.000 0.773 155 Y N 0.411 120.795 120.300 0.140 0.000 4.907 155 Y HA -0.221 4.329 4.550 -0.000 0.000 0.246 155 Y C 0.607 176.659 175.900 0.254 0.000 0.968 155 Y CA 0.961 59.196 58.100 0.224 0.000 1.961 155 Y CB -2.562 36.085 38.460 0.312 0.000 1.487 155 Y HN 0.505 nan 8.280 nan 0.000 0.575 156 E N -0.650 119.731 120.200 0.301 0.000 2.939 156 E HA 0.610 4.960 4.350 -0.000 0.000 0.215 156 E C 1.394 178.123 176.600 0.216 0.000 1.025 156 E CA 0.439 57.029 56.400 0.318 0.000 1.259 156 E CB 0.452 30.380 29.700 0.379 0.000 1.228 156 E HN 0.412 nan 8.360 nan 0.000 0.443 157 A N 0.558 123.445 122.820 0.112 0.000 1.840 157 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 157 A C 2.231 179.800 177.584 -0.026 0.000 1.198 157 A CA 0.994 53.042 52.037 0.018 0.000 0.608 157 A CB -0.444 18.537 19.000 -0.031 0.000 0.839 157 A HN 0.188 nan 8.150 nan 0.000 0.443 158 V N -1.121 118.715 119.914 -0.130 0.000 2.358 158 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 158 V C 2.411 178.504 176.094 -0.000 0.000 1.047 158 V CA 2.010 64.218 62.300 -0.153 0.000 1.035 158 V CB -1.256 30.278 31.823 -0.482 0.000 0.658 158 V HN 0.687 nan 8.190 nan 0.000 0.452 159 Y N 2.186 122.479 120.300 -0.011 0.000 2.165 159 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 159 Y C 2.340 178.257 175.900 0.029 0.000 1.155 159 Y CA 1.948 60.072 58.100 0.040 0.000 1.164 159 Y CB -0.661 37.841 38.460 0.070 0.000 0.978 159 Y HN 0.207 nan 8.280 nan 0.000 0.513 160 G N -0.417 108.392 108.800 0.015 0.000 2.448 160 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 160 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 160 G C 1.738 176.564 174.900 -0.123 0.000 1.135 160 G CA 0.669 45.724 45.100 -0.076 0.000 0.784 160 G HN 0.612 nan 8.290 nan 0.000 0.543 161 A N 1.087 123.848 122.820 -0.098 0.000 1.902 161 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 161 A C 2.668 180.147 177.584 -0.175 0.000 1.181 161 A CA 2.670 54.638 52.037 -0.115 0.000 0.623 161 A CB -1.160 17.795 19.000 -0.076 0.000 0.818 161 A HN 0.535 nan 8.150 nan 0.000 0.443 162 T N -2.536 111.912 114.554 -0.176 0.000 2.881 162 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 162 T C 1.708 176.309 174.700 -0.165 0.000 1.068 162 T CA 1.530 63.527 62.100 -0.172 0.000 1.131 162 T CB -0.160 68.651 68.868 -0.095 0.000 0.871 162 T HN 0.305 nan 8.240 nan 0.000 0.479 163 K N 1.021 121.290 120.400 -0.218 0.000 2.211 163 K HA 0.258 4.578 4.320 -0.000 0.000 0.201 163 K C 2.644 179.164 176.600 -0.133 0.000 1.052 163 K CA 1.052 57.241 56.287 -0.162 0.000 0.973 163 K CB -1.047 31.324 32.500 -0.214 0.000 0.766 163 K HN 0.512 nan 8.250 nan 0.000 0.466 164 G N 1.285 109.996 108.800 -0.147 0.000 2.432 164 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 164 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 164 G C 1.632 176.419 174.900 -0.188 0.000 1.135 164 G CA 1.056 46.078 45.100 -0.129 0.000 0.767 164 G HN 0.352 nan 8.290 nan 0.000 0.550 165 A N 0.358 123.006 122.820 -0.287 0.000 1.930 165 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 165 A C 2.261 179.658 177.584 -0.312 0.000 1.176 165 A CA 1.514 53.280 52.037 -0.451 0.000 0.632 165 A CB -0.329 18.124 19.000 -0.911 0.000 0.819 165 A HN 0.378 nan 8.150 nan 0.000 0.445 166 M N -0.152 119.357 119.600 -0.153 0.000 2.086 166 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 166 M C 1.215 177.346 176.300 -0.282 0.000 1.067 166 M CA 2.353 57.611 55.300 -0.070 0.000 1.116 166 M CB -0.444 32.157 32.600 0.002 0.000 1.348 166 M HN 0.322 nan 8.290 nan 0.000 0.407 167 D N 0.154 120.435 120.400 -0.198 0.000 2.133 167 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 167 D C 1.923 178.107 176.300 -0.193 0.000 0.997 167 D CA 1.430 55.322 54.000 -0.181 0.000 0.840 167 D CB -0.402 40.341 40.800 -0.096 0.000 0.947 167 D HN 0.439 nan 8.370 nan 0.000 0.452 168 Q N 0.128 119.818 119.800 -0.184 0.000 2.083 168 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 168 Q C 2.016 177.903 176.000 -0.190 0.000 0.969 168 Q CA 0.585 56.290 55.803 -0.164 0.000 0.838 168 Q CB -0.480 28.164 28.738 -0.156 0.000 0.900 168 Q HN 0.280 nan 8.270 nan 0.000 0.436 169 L N 0.103 121.190 121.223 -0.227 0.000 2.079 169 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 169 L C 1.890 178.574 176.870 -0.310 0.000 1.081 169 L CA 2.342 57.033 54.840 -0.247 0.000 0.752 169 L CB -0.915 41.012 42.059 -0.220 0.000 0.896 169 L HN 0.270 nan 8.230 nan 0.000 0.433 170 T N -0.658 113.639 114.554 -0.429 0.000 2.607 170 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 170 T C 1.995 176.620 174.700 -0.124 0.000 1.049 170 T CA 1.947 63.860 62.100 -0.311 0.000 1.162 170 T CB -0.340 68.347 68.868 -0.303 0.000 0.863 170 T HN 0.339 nan 8.240 nan 0.000 0.424 171 R N -0.085 120.357 120.500 -0.096 0.000 2.091 171 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 171 R C 2.845 179.182 176.300 0.062 0.000 1.136 171 R CA 1.643 57.743 56.100 0.001 0.000 0.959 171 R CB -0.763 29.529 30.300 -0.013 0.000 0.856 171 R HN 0.417 nan 8.270 nan 0.000 0.437 172 C N 0.295 119.574 119.300 -0.035 0.000 2.462 172 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 172 C C 2.522 177.473 174.990 -0.065 0.000 1.253 172 C CA 0.365 59.364 59.018 -0.031 0.000 1.713 172 C CB -0.901 26.778 27.740 -0.101 0.000 2.049 172 C HN 0.477 nan 8.230 nan 0.000 0.477 173 L N 1.195 122.282 121.223 -0.226 0.000 2.189 173 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 173 L C 2.791 179.479 176.870 -0.304 0.000 1.097 173 L CA 1.462 55.999 54.840 -0.503 0.000 0.764 173 L CB -0.686 40.982 42.059 -0.651 0.000 0.900 173 L HN 0.414 nan 8.230 nan 0.000 0.436 174 A N -0.451 122.308 122.820 -0.101 0.000 1.933 174 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 174 A C 1.950 179.447 177.584 -0.145 0.000 1.175 174 A CA 1.504 53.487 52.037 -0.091 0.000 0.628 174 A CB -0.566 18.372 19.000 -0.104 0.000 0.814 174 A HN 0.341 nan 8.150 nan 0.000 0.444 175 F N -0.348 119.571 119.950 -0.053 0.000 2.387 175 F HA 0.056 4.583 4.527 -0.000 0.000 0.294 175 F C 2.420 178.233 175.800 0.021 0.000 1.093 175 F CA 1.168 59.158 58.000 -0.016 0.000 1.420 175 F CB -0.001 38.979 39.000 -0.033 0.000 1.086 175 F HN 0.237 nan 8.300 nan 0.000 0.531 176 E N -1.151 119.138 120.200 0.148 0.000 2.208 176 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 176 E C 0.991 177.841 176.600 0.416 0.000 0.988 176 E CA 0.834 57.333 56.400 0.166 0.000 0.828 176 E CB -0.109 29.597 29.700 0.010 0.000 0.763 176 E HN 0.412 nan 8.360 nan 0.000 0.478 177 W N -0.362 120.987 121.300 0.081 0.000 3.132 177 W HA 0.438 5.098 4.660 -0.000 0.000 0.364 177 W C 1.655 178.200 176.519 0.044 0.000 1.129 177 W CA -0.756 56.647 57.345 0.097 0.000 1.815 177 W CB -0.561 28.985 29.460 0.142 0.000 1.099 177 W HN 0.016 nan 8.180 nan 0.000 0.605 178 A N 1.845 124.783 122.820 0.198 0.000 1.892 178 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 178 A C 2.076 179.703 177.584 0.072 0.000 1.188 178 A CA 2.443 54.518 52.037 0.064 0.000 0.631 178 A CB -0.600 18.380 19.000 -0.033 0.000 0.822 178 A HN 0.394 nan 8.150 nan 0.000 0.447 179 K N -1.122 119.334 120.400 0.095 0.000 2.439 179 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 179 K C 0.027 176.657 176.600 0.050 0.000 1.041 179 K CA 1.296 57.622 56.287 0.065 0.000 0.970 179 K CB -0.137 32.406 32.500 0.071 0.000 0.773 179 K HN 0.220 nan 8.250 nan 0.000 0.479 180 D N 1.210 121.655 120.400 0.074 0.000 2.328 180 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 180 D C -0.444 175.839 176.300 -0.028 0.000 1.072 180 D CA 0.076 54.078 54.000 0.004 0.000 0.850 180 D CB -0.060 40.734 40.800 -0.009 0.000 0.922 180 D HN 0.290 nan 8.370 nan 0.000 0.516 181 N N -0.610 118.095 118.700 0.008 0.000 2.829 181 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 181 N C -0.860 174.650 175.510 0.001 0.000 1.090 181 N CA 0.258 53.303 53.050 -0.008 0.000 0.781 181 N CB -0.871 37.594 38.487 -0.036 0.000 1.124 181 N HN 0.235 nan 8.380 nan 0.000 0.559 182 I N 0.772 121.376 120.570 0.057 0.000 2.377 182 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 182 I C 0.333 176.511 176.117 0.103 0.000 0.987 182 I CA -0.522 60.837 61.300 0.098 0.000 1.185 182 I CB 1.579 39.714 38.000 0.224 0.000 1.341 182 I HN -0.036 nan 8.210 nan 0.000 0.455 183 R N 4.997 125.526 120.500 0.050 0.000 2.338 183 R HA 0.666 5.006 4.340 -0.000 0.000 0.317 183 R C -1.266 175.056 176.300 0.037 0.000 0.968 183 R CA -0.784 55.322 56.100 0.010 0.000 0.849 183 R CB 2.123 32.401 30.300 -0.036 0.000 1.128 183 R HN 0.357 nan 8.270 nan 0.000 0.448 184 V N 3.742 123.678 119.914 0.037 0.000 2.409 184 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 184 V C -0.221 175.914 176.094 0.069 0.000 1.020 184 V CA -0.896 61.456 62.300 0.086 0.000 0.848 184 V CB 1.466 33.360 31.823 0.118 0.000 0.990 184 V HN 0.763 nan 8.190 nan 0.000 0.430 185 N N 2.320 121.077 118.700 0.095 0.000 2.357 185 N HA 0.683 5.423 4.740 -0.000 0.000 0.284 185 N C -0.362 175.224 175.510 0.127 0.000 1.236 185 N CA -0.382 52.708 53.050 0.066 0.000 0.774 185 N CB 2.913 41.409 38.487 0.015 0.000 1.534 185 N HN 0.824 nan 8.380 nan 0.000 0.478 186 G N -0.348 108.484 108.800 0.054 0.000 2.448 186 G HA2 0.580 4.540 3.960 -0.000 0.000 0.324 186 G HA3 0.580 4.540 3.960 -0.000 0.000 0.324 186 G C -1.089 173.781 174.900 -0.051 0.000 1.203 186 G CA -0.351 44.779 45.100 0.049 0.000 0.954 186 G HN 0.260 nan 8.290 nan 0.000 0.480 187 V N 1.075 120.972 119.914 -0.027 0.000 2.407 187 V HA 0.655 4.775 4.120 -0.000 0.000 0.291 187 V C 0.606 176.667 176.094 -0.056 0.000 1.018 187 V CA -0.589 61.673 62.300 -0.063 0.000 0.842 187 V CB 1.633 33.455 31.823 -0.003 0.000 0.996 187 V HN 0.964 nan 8.190 nan 0.000 0.426 188 G N 6.315 115.024 108.800 -0.152 0.000 2.404 188 G HA2 0.614 4.574 3.960 -0.000 0.000 0.316 188 G HA3 0.614 4.574 3.960 -0.000 0.000 0.316 188 G C -2.850 172.177 174.900 0.213 0.000 1.074 188 G CA -1.334 43.792 45.100 0.044 0.000 0.989 188 G HN 0.475 nan 8.290 nan 0.000 0.430 189 P HA 0.208 nan 4.420 nan 0.000 0.275 189 P C 0.944 178.354 177.300 0.183 0.000 1.228 189 P CA -0.150 63.048 63.100 0.163 0.000 0.786 189 P CB 1.853 33.635 31.700 0.138 0.000 0.927 190 G N 1.057 109.943 108.800 0.144 0.000 2.670 190 G HA2 0.183 4.143 3.960 -0.000 0.000 0.219 190 G HA3 0.183 4.143 3.960 -0.000 0.000 0.219 190 G C -0.556 174.406 174.900 0.104 0.000 1.342 190 G CA 0.278 45.447 45.100 0.115 0.000 0.902 190 G HN 0.453 nan 8.290 nan 0.000 0.553 191 V N 1.589 121.553 119.914 0.084 0.000 2.532 191 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 191 V C -1.243 174.892 176.094 0.069 0.000 1.036 191 V CA -0.575 61.770 62.300 0.075 0.000 0.876 191 V CB 1.791 33.648 31.823 0.056 0.000 1.012 191 V HN 0.258 nan 8.190 nan 0.000 0.432 192 I N 3.572 124.187 120.570 0.075 0.000 2.433 192 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 192 I C 0.764 176.917 176.117 0.060 0.000 1.001 192 I CA -0.695 60.646 61.300 0.069 0.000 1.119 192 I CB 1.932 39.980 38.000 0.080 0.000 1.289 192 I HN 0.667 nan 8.210 nan 0.000 0.438 193 A N 5.302 128.152 122.820 0.050 0.000 2.897 193 A HA 0.381 4.701 4.320 -0.000 0.000 0.287 193 A C 0.805 178.414 177.584 0.041 0.000 1.748 193 A CA 0.083 52.144 52.037 0.040 0.000 1.397 193 A CB -0.970 18.049 19.000 0.032 0.000 1.049 193 A HN 0.844 nan 8.150 nan 0.000 0.592 194 T N -2.021 112.560 114.554 0.045 0.000 2.804 194 T HA 0.496 4.846 4.350 -0.000 0.000 0.272 194 T C 1.434 176.154 174.700 0.033 0.000 0.986 194 T CA 0.177 62.303 62.100 0.044 0.000 0.999 194 T CB 0.846 69.752 68.868 0.064 0.000 1.307 194 T HN 0.764 nan 8.240 nan 0.000 0.586 195 S N 0.046 115.763 115.700 0.029 0.000 2.406 195 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 195 S C 2.090 176.711 174.600 0.035 0.000 1.020 195 S CA 0.806 59.019 58.200 0.022 0.000 0.965 195 S CB -1.019 62.190 63.200 0.015 0.000 0.798 195 S HN 0.660 nan 8.310 nan 0.000 0.488 196 L N 1.282 122.536 121.223 0.050 0.000 2.131 196 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 196 L C 2.259 179.174 176.870 0.075 0.000 1.092 196 L CA 1.092 55.971 54.840 0.065 0.000 0.759 196 L CB -0.263 41.838 42.059 0.070 0.000 0.903 196 L HN 0.212 nan 8.230 nan 0.000 0.435 197 V N 0.993 120.942 119.914 0.058 0.000 2.283 197 V HA -0.235 3.884 4.120 -0.000 0.000 0.243 197 V C 2.605 178.713 176.094 0.022 0.000 1.039 197 V CA 1.952 64.279 62.300 0.044 0.000 1.016 197 V CB -0.611 31.236 31.823 0.039 0.000 0.650 197 V HN 0.684 nan 8.190 nan 0.000 0.449 198 E N 1.447 121.659 120.200 0.019 0.000 2.118 198 E HA -0.329 4.021 4.350 -0.000 0.000 0.195 198 E C 2.176 178.779 176.600 0.005 0.000 0.992 198 E CA 2.134 58.538 56.400 0.007 0.000 0.804 198 E CB -0.567 29.136 29.700 0.005 0.000 0.741 198 E HN 0.740 nan 8.360 nan 0.000 0.458 199 M N 0.725 120.336 119.600 0.019 0.000 2.229 199 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 199 M C 1.954 178.264 176.300 0.015 0.000 1.063 199 M CA 2.043 57.356 55.300 0.022 0.000 1.114 199 M CB -0.368 32.256 32.600 0.041 0.000 1.387 199 M HN -0.139 nan 8.290 nan 0.000 0.420 200 T N 2.787 117.349 114.554 0.013 0.000 2.701 200 T HA 0.013 4.363 4.350 -0.000 0.000 0.263 200 T C 1.816 176.457 174.700 -0.098 0.000 1.040 200 T CA 1.955 64.014 62.100 -0.067 0.000 1.147 200 T CB -0.614 68.198 68.868 -0.093 0.000 0.865 200 T HN 0.699 nan 8.240 nan 0.000 0.426 201 I N 0.462 120.997 120.570 -0.058 0.000 2.850 201 I HA -0.123 4.047 4.170 -0.000 0.000 0.266 201 I C 2.126 178.218 176.117 -0.041 0.000 1.257 201 I CA 0.899 62.169 61.300 -0.050 0.000 1.465 201 I CB -0.655 37.329 38.000 -0.028 0.000 1.091 201 I HN 0.075 nan 8.210 nan 0.000 0.467 202 Q N 1.510 121.288 119.800 -0.037 0.000 2.135 202 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 202 Q C 0.731 176.708 176.000 -0.037 0.000 0.981 202 Q CA 1.236 57.022 55.803 -0.028 0.000 0.856 202 Q CB -0.651 28.075 28.738 -0.021 0.000 0.902 202 Q HN 0.612 nan 8.270 nan 0.000 0.425 203 D N 0.912 121.277 120.400 -0.058 0.000 2.348 203 D HA 0.048 4.688 4.640 -0.000 0.000 0.253 203 D C -1.933 174.334 176.300 -0.055 0.000 1.161 203 D CA -2.158 51.803 54.000 -0.066 0.000 0.876 203 D CB 1.361 42.096 40.800 -0.108 0.000 1.160 203 D HN -0.108 nan 8.370 nan 0.000 0.459 204 P HA -0.017 nan 4.420 nan 0.000 0.239 204 P C 0.498 177.786 177.300 -0.020 0.000 1.184 204 P CA 0.646 63.732 63.100 -0.024 0.000 0.760 204 P CB 0.308 31.999 31.700 -0.015 0.000 0.884 205 E N -1.057 119.127 120.200 -0.027 0.000 2.391 205 E HA -0.022 4.328 4.350 -0.000 0.000 0.206 205 E C 1.593 178.181 176.600 -0.020 0.000 0.851 205 E CA 0.015 56.411 56.400 -0.006 0.000 1.059 205 E CB 0.045 29.756 29.700 0.018 0.000 1.065 205 E HN -0.078 nan 8.360 nan 0.000 0.512 206 Q N 1.064 120.814 119.800 -0.082 0.000 2.172 206 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 206 Q C 1.862 177.800 176.000 -0.104 0.000 0.964 206 Q CA 0.989 56.701 55.803 -0.152 0.000 0.855 206 Q CB 0.021 28.581 28.738 -0.296 0.000 0.918 206 Q HN 0.202 nan 8.270 nan 0.000 0.444 207 K N 1.239 121.596 120.400 -0.071 0.000 2.155 207 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 207 K C 1.840 178.424 176.600 -0.026 0.000 1.052 207 K CA 1.363 57.623 56.287 -0.045 0.000 0.948 207 K CB 0.127 32.607 32.500 -0.034 0.000 0.728 207 K HN 0.251 nan 8.250 nan 0.000 0.448 208 E N -0.200 119.988 120.200 -0.019 0.000 2.152 208 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 208 E C 1.507 178.105 176.600 -0.003 0.000 0.983 208 E CA 0.881 57.278 56.400 -0.007 0.000 0.818 208 E CB -0.102 29.598 29.700 0.000 0.000 0.758 208 E HN 0.199 nan 8.360 nan 0.000 0.467 209 N N 0.732 119.429 118.700 -0.004 0.000 2.216 209 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 209 N C 1.826 177.336 175.510 -0.002 0.000 1.017 209 N CA 0.729 53.781 53.050 0.003 0.000 0.861 209 N CB -0.153 38.343 38.487 0.015 0.000 0.986 209 N HN 0.219 nan 8.380 nan 0.000 0.428 210 L N 0.966 122.180 121.223 -0.015 0.000 2.217 210 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 210 L C 1.185 178.056 176.870 0.002 0.000 1.107 210 L CA 1.275 56.110 54.840 -0.008 0.000 0.783 210 L CB -0.241 41.805 42.059 -0.021 0.000 0.919 210 L HN 0.103 nan 8.230 nan 0.000 0.442 211 N N -1.275 117.426 118.700 0.001 0.000 2.494 211 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 211 N C 1.486 177.001 175.510 0.010 0.000 1.076 211 N CA 0.299 53.353 53.050 0.005 0.000 0.908 211 N CB 0.137 38.625 38.487 0.003 0.000 0.967 211 N HN 0.242 nan 8.380 nan 0.000 0.449 212 K N 0.319 120.725 120.400 0.010 0.000 2.186 212 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 212 K C 1.566 178.176 176.600 0.017 0.000 1.052 212 K CA 0.522 56.816 56.287 0.013 0.000 0.965 212 K CB 0.127 32.633 32.500 0.010 0.000 0.746 212 K HN 0.211 nan 8.250 nan 0.000 0.457 213 L N 0.718 121.952 121.223 0.018 0.000 2.109 213 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 213 L C 2.249 179.132 176.870 0.022 0.000 1.086 213 L CA 0.941 55.794 54.840 0.022 0.000 0.760 213 L CB -0.266 41.809 42.059 0.028 0.000 0.910 213 L HN 0.130 nan 8.230 nan 0.000 0.437 214 I N -0.338 120.244 120.570 0.020 0.000 2.315 214 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 214 I C 1.644 177.772 176.117 0.019 0.000 1.117 214 I CA 1.029 62.341 61.300 0.020 0.000 1.404 214 I CB -0.297 37.713 38.000 0.017 0.000 1.071 214 I HN 0.220 nan 8.210 nan 0.000 0.419 215 D N 0.837 121.250 120.400 0.021 0.000 2.371 215 D HA -0.044 4.596 4.640 -0.000 0.000 0.221 215 D C 1.840 178.162 176.300 0.035 0.000 0.986 215 D CA 0.675 54.691 54.000 0.026 0.000 0.899 215 D CB 0.047 40.862 40.800 0.025 0.000 0.902 215 D HN 0.332 nan 8.370 nan 0.000 0.530 216 R N -0.631 119.887 120.500 0.031 0.000 2.362 216 R HA 0.177 4.517 4.340 -0.000 0.000 0.227 216 R C 0.415 176.729 176.300 0.023 0.000 0.905 216 R CA -0.176 55.946 56.100 0.037 0.000 1.067 216 R CB 0.511 30.830 30.300 0.031 0.000 1.078 216 R HN 0.057 nan 8.270 nan 0.000 0.516 217 C N -0.364 118.944 119.300 0.012 0.000 2.422 217 C HA 0.415 4.875 4.460 -0.000 0.000 0.364 217 C C 2.071 177.045 174.990 -0.026 0.000 1.251 217 C CA -0.604 58.411 59.018 -0.005 0.000 2.441 217 C CB 1.314 29.055 27.740 0.003 0.000 2.393 217 C HN 0.466 nan 8.230 nan 0.000 0.606 218 A N 0.333 123.121 122.820 -0.053 0.000 1.898 218 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 218 A C 1.759 179.310 177.584 -0.056 0.000 1.183 218 A CA 1.168 53.149 52.037 -0.093 0.000 0.622 218 A CB -0.452 18.481 19.000 -0.112 0.000 0.824 218 A HN 0.840 nan 8.150 nan 0.000 0.444 219 L N -1.898 119.306 121.223 -0.032 0.000 2.492 219 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 219 L C 0.765 177.632 176.870 -0.005 0.000 1.132 219 L CA 0.098 54.929 54.840 -0.016 0.000 0.850 219 L CB -0.213 41.842 42.059 -0.008 0.000 0.966 219 L HN 0.326 nan 8.230 nan 0.000 0.454 220 R N 1.162 121.661 120.500 -0.002 0.000 3.333 220 R HA -0.200 4.140 4.340 -0.000 0.000 0.256 220 R C -0.330 175.976 176.300 0.011 0.000 1.010 220 R CA 0.680 56.785 56.100 0.008 0.000 0.680 220 R CB -1.396 28.910 30.300 0.010 0.000 1.102 220 R HN 0.600 nan 8.270 nan 0.000 0.440 221 R N -1.930 118.577 120.500 0.012 0.000 2.728 221 R HA 0.480 4.820 4.340 -0.000 0.000 0.274 221 R C -0.818 175.495 176.300 0.021 0.000 1.030 221 R CA -1.142 54.968 56.100 0.016 0.000 0.876 221 R CB 0.736 31.045 30.300 0.014 0.000 1.259 221 R HN -0.038 nan 8.270 nan 0.000 0.468 222 M N 0.982 120.596 119.600 0.024 0.000 2.288 222 M HA 0.386 4.866 4.480 -0.000 0.000 0.334 222 M C 0.724 177.045 176.300 0.034 0.000 1.150 222 M CA -0.246 55.072 55.300 0.031 0.000 1.118 222 M CB 1.487 34.106 32.600 0.031 0.000 1.501 222 M HN 0.880 nan 8.290 nan 0.000 0.462 223 G N 0.954 109.780 108.800 0.043 0.000 2.588 223 G HA2 0.386 4.346 3.960 -0.000 0.000 0.281 223 G HA3 0.386 4.346 3.960 -0.000 0.000 0.281 223 G C -0.658 174.271 174.900 0.048 0.000 1.236 223 G CA -0.549 44.577 45.100 0.045 0.000 0.969 223 G HN 0.689 nan 8.290 nan 0.000 0.504 224 E N 0.002 120.232 120.200 0.050 0.000 2.207 224 E HA 0.195 4.545 4.350 -0.000 0.000 0.270 224 E C -1.769 174.871 176.600 0.067 0.000 0.927 224 E CA -1.668 54.765 56.400 0.056 0.000 0.799 224 E CB 2.546 32.278 29.700 0.053 0.000 1.172 224 E HN 0.057 nan 8.360 nan 0.000 0.404 225 P HA -0.271 nan 4.420 nan 0.000 0.217 225 P C 1.262 178.616 177.300 0.089 0.000 1.151 225 P CA 1.923 65.080 63.100 0.095 0.000 0.849 225 P CB 0.146 31.920 31.700 0.123 0.000 0.787 226 K N 0.166 120.619 120.400 0.088 0.000 2.217 226 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 226 K C 1.677 178.312 176.600 0.059 0.000 1.051 226 K CA 1.297 57.630 56.287 0.077 0.000 0.952 226 K CB -0.536 32.015 32.500 0.085 0.000 0.736 226 K HN 0.137 nan 8.250 nan 0.000 0.453 227 E N 0.872 121.105 120.200 0.055 0.000 2.208 227 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 227 E C 1.957 178.584 176.600 0.044 0.000 0.988 227 E CA 0.436 56.863 56.400 0.045 0.000 0.828 227 E CB -0.008 29.717 29.700 0.041 0.000 0.763 227 E HN 0.250 nan 8.360 nan 0.000 0.478 228 L N 0.984 122.238 121.223 0.052 0.000 2.102 228 L HA 0.080 4.420 4.340 -0.000 0.000 0.202 228 L C 2.303 179.197 176.870 0.040 0.000 1.076 228 L CA 1.543 56.414 54.840 0.052 0.000 0.761 228 L CB -0.963 41.135 42.059 0.065 0.000 0.921 228 L HN 0.016 nan 8.230 nan 0.000 0.444 229 A N 0.099 122.942 122.820 0.039 0.000 2.024 229 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 229 A C 2.439 180.024 177.584 0.002 0.000 1.164 229 A CA 1.689 53.735 52.037 0.016 0.000 0.643 229 A CB -0.714 18.295 19.000 0.016 0.000 0.806 229 A HN 0.563 nan 8.150 nan 0.000 0.451 230 A N -1.015 121.819 122.820 0.022 0.000 1.933 230 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 230 A C 2.129 179.731 177.584 0.030 0.000 1.175 230 A CA 2.212 54.267 52.037 0.031 0.000 0.628 230 A CB -0.448 18.579 19.000 0.045 0.000 0.814 230 A HN 0.558 nan 8.150 nan 0.000 0.444 231 M N -0.064 119.555 119.600 0.032 0.000 2.099 231 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 231 M C 1.912 178.236 176.300 0.039 0.000 1.067 231 M CA 1.781 57.113 55.300 0.054 0.000 1.124 231 M CB -0.665 31.959 32.600 0.040 0.000 1.353 231 M HN 0.122 nan 8.290 nan 0.000 0.410 232 V N 0.634 120.542 119.914 -0.011 0.000 2.287 232 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 232 V C 2.602 178.610 176.094 -0.144 0.000 1.053 232 V CA 1.925 64.191 62.300 -0.057 0.000 1.027 232 V CB -1.995 29.796 31.823 -0.054 0.000 0.646 232 V HN 0.635 nan 8.190 nan 0.000 0.447 233 A N -0.198 122.515 122.820 -0.179 0.000 1.865 233 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 233 A C 2.133 179.223 177.584 -0.824 0.000 1.191 233 A CA 2.150 53.958 52.037 -0.382 0.000 0.623 233 A CB -0.798 18.049 19.000 -0.255 0.000 0.826 233 A HN 0.531 nan 8.150 nan 0.000 0.444 234 F N 0.721 120.247 119.950 -0.707 0.000 2.095 234 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 234 F C 1.845 177.400 175.800 -0.407 0.000 1.104 234 F CA 1.876 59.485 58.000 -0.652 0.000 1.232 234 F CB -0.410 38.531 39.000 -0.098 0.000 0.987 234 F HN 0.139 nan 8.300 nan 0.000 0.475 235 L N -0.625 120.409 121.223 -0.315 0.000 2.261 235 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 235 L C 2.243 178.910 176.870 -0.338 0.000 1.114 235 L CA 1.034 55.692 54.840 -0.303 0.000 0.777 235 L CB -0.853 41.147 42.059 -0.099 0.000 0.910 235 L HN 0.331 nan 8.230 nan 0.000 0.440 236 C N -1.612 117.466 119.300 -0.371 0.000 2.634 236 C HA 0.123 4.583 4.460 -0.000 0.000 0.268 236 C C 1.223 176.118 174.990 -0.159 0.000 1.322 236 C CA -1.107 57.764 59.018 -0.245 0.000 1.737 236 C CB -0.738 26.881 27.740 -0.203 0.000 1.976 236 C HN 0.115 nan 8.230 nan 0.000 0.547 237 F N 2.313 122.105 119.950 -0.265 0.000 2.539 237 F HA 0.214 4.741 4.527 -0.000 0.000 0.340 237 F C -1.211 174.390 175.800 -0.333 0.000 1.185 237 F CA -1.993 55.841 58.000 -0.276 0.000 1.333 237 F CB -0.461 38.342 39.000 -0.328 0.000 1.152 237 F HN 0.010 nan 8.300 nan 0.000 0.602 238 P HA 0.035 nan 4.420 nan 0.000 0.245 238 P C 0.677 177.832 177.300 -0.241 0.000 1.212 238 P CA 0.878 63.888 63.100 -0.150 0.000 0.774 238 P CB 0.050 31.672 31.700 -0.131 0.000 0.999 239 A N 0.022 122.618 122.820 -0.374 0.000 2.208 239 A HA 0.324 4.644 4.320 -0.000 0.000 0.209 239 A C 1.769 179.123 177.584 -0.383 0.000 1.161 239 A CA 0.890 52.618 52.037 -0.514 0.000 0.782 239 A CB -0.734 17.620 19.000 -1.077 0.000 0.816 239 A HN 0.182 nan 8.150 nan 0.000 0.477 240 A N 0.271 122.848 122.820 -0.406 0.000 2.708 240 A HA 0.413 4.733 4.320 -0.000 0.000 0.293 240 A C 1.606 179.103 177.584 -0.144 0.000 1.303 240 A CA 0.599 52.442 52.037 -0.324 0.000 0.949 240 A CB -0.737 17.896 19.000 -0.612 0.000 1.121 240 A HN 0.600 nan 8.150 nan 0.000 0.542 241 S N -1.220 114.423 115.700 -0.095 0.000 2.440 241 S HA -0.201 4.269 4.470 -0.000 0.000 0.238 241 S C 1.315 175.964 174.600 0.081 0.000 1.010 241 S CA 1.360 59.544 58.200 -0.026 0.000 0.972 241 S CB -0.504 62.679 63.200 -0.029 0.000 0.774 241 S HN 0.619 nan 8.310 nan 0.000 0.501 242 Y N 1.564 121.823 120.300 -0.069 0.000 2.458 242 Y HA 0.455 5.005 4.550 -0.000 0.000 0.256 242 Y C 0.096 175.976 175.900 -0.034 0.000 1.159 242 Y CA -1.148 56.925 58.100 -0.045 0.000 1.261 242 Y CB 0.444 38.889 38.460 -0.024 0.000 1.119 242 Y HN 0.041 nan 8.280 nan 0.000 0.524 243 V N 1.092 120.993 119.914 -0.021 0.000 2.364 243 V HA 0.436 4.556 4.120 -0.000 0.000 0.272 243 V C 0.101 176.138 176.094 -0.095 0.000 1.036 243 V CA -0.045 62.221 62.300 -0.056 0.000 0.880 243 V CB 0.950 32.786 31.823 0.022 0.000 0.991 243 V HN 0.178 nan 8.190 nan 0.000 0.460 244 T N 2.965 117.438 114.554 -0.135 0.000 2.942 244 T HA 0.574 4.924 4.350 -0.000 0.000 0.327 244 T C 0.445 175.075 174.700 -0.118 0.000 1.360 244 T CA 0.566 62.590 62.100 -0.126 0.000 1.055 244 T CB 1.390 70.154 68.868 -0.173 0.000 1.261 244 T HN 1.523 nan 8.240 nan 0.000 0.485 245 G N 2.754 111.513 108.800 -0.069 0.000 2.160 245 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.251 245 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.251 245 G C -0.090 174.801 174.900 -0.016 0.000 1.008 245 G CA 0.201 45.282 45.100 -0.030 0.000 0.724 245 G HN 0.715 nan 8.290 nan 0.000 0.514 246 Q N -0.435 119.350 119.800 -0.025 0.000 2.274 246 Q HA 0.582 4.922 4.340 -0.000 0.000 0.260 246 Q C 0.048 176.015 176.000 -0.055 0.000 0.974 246 Q CA -0.656 55.131 55.803 -0.027 0.000 0.876 246 Q CB 1.722 30.450 28.738 -0.016 0.000 1.297 246 Q HN 0.270 nan 8.270 nan 0.000 0.446 247 I N 4.140 124.653 120.570 -0.095 0.000 2.371 247 I HA 0.400 4.570 4.170 -0.000 0.000 0.282 247 I C 0.048 175.958 176.117 -0.346 0.000 1.031 247 I CA -0.392 60.772 61.300 -0.226 0.000 1.180 247 I CB 0.289 38.148 38.000 -0.234 0.000 1.336 247 I HN 0.431 nan 8.210 nan 0.000 0.467 248 I N 6.340 126.717 120.570 -0.320 0.000 2.412 248 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 248 I C -0.764 175.152 176.117 -0.334 0.000 0.987 248 I CA -0.848 60.313 61.300 -0.231 0.000 1.180 248 I CB 1.318 39.283 38.000 -0.059 0.000 1.340 248 I HN 0.287 nan 8.210 nan 0.000 0.455 249 Y N 4.499 124.819 120.300 0.034 0.000 2.330 249 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 249 Y C 0.156 176.074 175.900 0.030 0.000 1.036 249 Y CA -0.884 57.237 58.100 0.035 0.000 1.125 249 Y CB 1.592 40.070 38.460 0.031 0.000 1.194 249 Y HN 0.174 nan 8.280 nan 0.000 0.469 250 V N 3.858 123.876 119.914 0.173 0.000 2.220 250 V HA 0.146 4.266 4.120 -0.000 0.000 0.265 250 V C -0.529 175.635 176.094 0.116 0.000 1.078 250 V CA -0.490 61.877 62.300 0.110 0.000 0.872 250 V CB 0.081 31.950 31.823 0.077 0.000 1.121 250 V HN 0.892 nan 8.190 nan 0.000 0.460 251 D N 1.462 121.928 120.400 0.109 0.000 2.563 251 D HA 0.189 4.829 4.640 -0.000 0.000 0.237 251 D C 1.402 177.727 176.300 0.043 0.000 1.282 251 D CA 0.213 54.261 54.000 0.080 0.000 0.816 251 D CB 0.483 41.328 40.800 0.075 0.000 1.066 251 D HN 0.501 nan 8.370 nan 0.000 0.501 252 G N 0.152 108.973 108.800 0.036 0.000 2.212 252 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.267 252 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.267 252 G C 1.234 176.131 174.900 -0.005 0.000 1.002 252 G CA 0.787 45.895 45.100 0.014 0.000 0.729 252 G HN 1.498 nan 8.290 nan 0.000 0.517 253 G N -1.937 106.861 108.800 -0.004 0.000 2.218 253 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 253 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 253 G C 1.145 176.026 174.900 -0.032 0.000 0.994 253 G CA 0.846 45.929 45.100 -0.028 0.000 0.637 253 G HN 1.368 nan 8.290 nan 0.000 0.505 254 L N 0.599 121.810 121.223 -0.020 0.000 2.010 254 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 254 L C 2.918 179.755 176.870 -0.055 0.000 1.077 254 L CA 3.210 58.035 54.840 -0.025 0.000 0.773 254 L CB -0.407 41.644 42.059 -0.013 0.000 0.892 254 L HN 0.354 nan 8.230 nan 0.000 0.436 255 M N -0.837 118.705 119.600 -0.097 0.000 2.088 255 M HA -0.227 4.253 4.480 -0.000 0.000 0.256 255 M C 2.289 178.533 176.300 -0.093 0.000 1.071 255 M CA 2.193 57.394 55.300 -0.164 0.000 1.097 255 M CB -1.705 30.738 32.600 -0.262 0.000 1.315 255 M HN 0.455 nan 8.290 nan 0.000 0.406 256 A N -0.386 122.401 122.820 -0.055 0.000 2.168 256 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 256 A C 1.079 178.660 177.584 -0.005 0.000 1.152 256 A CA 0.412 52.432 52.037 -0.028 0.000 0.716 256 A CB -0.804 18.180 19.000 -0.027 0.000 0.794 256 A HN 0.513 nan 8.150 nan 0.000 0.465 257 N N -1.225 117.473 118.700 -0.002 0.000 2.529 257 N HA 0.247 4.987 4.740 -0.000 0.000 0.278 257 N C 0.409 175.954 175.510 0.059 0.000 1.146 257 N CA 0.135 53.214 53.050 0.048 0.000 0.980 257 N CB 1.145 39.660 38.487 0.047 0.000 1.124 257 N HN 0.223 nan 8.380 nan 0.000 0.458 258 C N 1.095 120.457 119.300 0.103 0.000 2.638 258 C HA 0.557 5.017 4.460 -0.000 0.000 0.470 258 C C 1.362 176.387 174.990 0.058 0.000 1.382 258 C CA 0.598 59.654 59.018 0.063 0.000 2.604 258 C CB -0.074 27.695 27.740 0.049 0.000 2.937 258 C HN 0.731 nan 8.230 nan 0.000 0.556 259 G N -0.237 108.606 108.800 0.071 0.000 3.839 259 G HA2 0.392 4.352 3.960 -0.000 0.000 0.286 259 G HA3 0.392 4.352 3.960 -0.000 0.000 0.286 259 G C -0.119 174.756 174.900 -0.042 0.000 1.005 259 G CA 0.065 45.163 45.100 -0.003 0.000 0.824 259 G HN 0.352 nan 8.290 nan 0.000 0.489 260 F N 0.000 119.947 119.950 -0.006 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 260 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 260 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574