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 2d3a_1_H DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.991 174.990 0.002 0.000 1.270 3 C CA 0.000 59.019 59.018 0.001 0.000 1.963 3 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 4 L N 2.009 123.232 121.223 0.000 0.000 2.131 4 L HA 0.042 4.383 4.340 0.001 0.000 0.206 4 L C 2.812 179.683 176.870 0.003 0.000 1.087 4 L CA 2.899 57.739 54.840 0.001 0.000 0.767 4 L CB -0.505 41.553 42.059 -0.002 0.000 0.917 4 L HN 0.941 nan 8.230 nan 0.000 0.441 5 T N -5.054 109.501 114.554 0.002 0.000 2.995 5 T HA -0.124 4.226 4.350 0.001 0.000 0.269 5 T C 1.587 176.290 174.700 0.005 0.000 1.091 5 T CA 0.958 63.060 62.100 0.003 0.000 1.128 5 T CB -0.406 68.463 68.868 0.001 0.000 0.891 5 T HN 0.210 nan 8.240 nan 0.000 0.492 6 D N 1.451 121.853 120.400 0.004 0.000 2.144 6 D HA 0.015 4.656 4.640 0.001 0.000 0.199 6 D C 2.002 178.307 176.300 0.008 0.000 0.984 6 D CA 0.888 54.891 54.000 0.005 0.000 0.834 6 D CB -0.130 40.672 40.800 0.004 0.000 0.955 6 D HN 0.422 nan 8.370 nan 0.000 0.465 7 L N -0.056 121.173 121.223 0.009 0.000 2.127 7 L HA -0.049 4.291 4.340 0.001 0.000 0.203 7 L C 2.521 179.402 176.870 0.018 0.000 1.080 7 L CA 0.281 55.129 54.840 0.013 0.000 0.768 7 L CB -0.247 41.819 42.059 0.012 0.000 0.924 7 L HN -0.128 nan 8.230 nan 0.000 0.444 8 V N 0.283 120.208 119.914 0.018 0.000 2.407 8 V HA -0.228 3.893 4.120 0.001 0.000 0.248 8 V C 1.579 177.691 176.094 0.030 0.000 1.055 8 V CA 1.582 63.898 62.300 0.026 0.000 1.049 8 V CB -0.564 31.273 31.823 0.022 0.000 0.662 8 V HN 0.502 nan 8.190 nan 0.000 0.455 9 N N -0.202 118.510 118.700 0.020 0.000 2.270 9 N HA 0.195 4.935 4.740 0.001 0.000 0.198 9 N C 0.362 175.882 175.510 0.016 0.000 1.117 9 N CA 0.009 53.069 53.050 0.016 0.000 0.845 9 N CB 0.016 38.507 38.487 0.006 0.000 0.980 9 N HN 0.386 nan 8.380 nan 0.000 0.486 10 L N 1.459 122.693 121.223 0.019 0.000 2.593 10 L HA -0.083 4.257 4.340 0.001 0.000 0.287 10 L C 0.769 177.651 176.870 0.021 0.000 1.243 10 L CA 0.194 55.044 54.840 0.018 0.000 0.890 10 L CB 0.154 42.224 42.059 0.019 0.000 1.134 10 L HN 0.026 nan 8.230 nan 0.000 0.502 11 N N 3.506 122.217 118.700 0.018 0.000 2.437 11 N HA 0.171 4.911 4.740 0.001 0.000 0.243 11 N C 0.611 176.133 175.510 0.021 0.000 1.041 11 N CA -0.067 52.995 53.050 0.020 0.000 0.940 11 N CB 0.903 39.400 38.487 0.016 0.000 1.133 11 N HN 0.516 nan 8.380 nan 0.000 0.506 12 L N 1.675 122.913 121.223 0.025 0.000 2.240 12 L HA -0.047 4.294 4.340 0.001 0.000 0.211 12 L C 1.817 178.698 176.870 0.019 0.000 1.106 12 L CA 0.405 55.259 54.840 0.023 0.000 0.793 12 L CB -0.206 41.869 42.059 0.028 0.000 0.927 12 L HN 0.482 nan 8.230 nan 0.000 0.446 13 S N 0.118 115.830 115.700 0.020 0.000 2.423 13 S HA -0.210 4.261 4.470 0.001 0.000 0.238 13 S C 1.226 175.833 174.600 0.011 0.000 1.028 13 S CA 1.496 59.705 58.200 0.016 0.000 1.000 13 S CB -0.370 62.840 63.200 0.017 0.000 0.797 13 S HN 0.489 nan 8.310 nan 0.000 0.487 14 D N 0.577 120.984 120.400 0.011 0.000 2.371 14 D HA 0.031 4.671 4.640 0.001 0.000 0.221 14 D C 1.329 177.634 176.300 0.008 0.000 0.986 14 D CA 0.959 54.964 54.000 0.009 0.000 0.899 14 D CB -0.094 40.711 40.800 0.009 0.000 0.902 14 D HN 0.464 nan 8.370 nan 0.000 0.530 15 T N -1.723 112.837 114.554 0.009 0.000 3.048 15 T HA 0.093 4.444 4.350 0.001 0.000 0.254 15 T C 0.822 175.526 174.700 0.007 0.000 0.942 15 T CA 0.153 62.258 62.100 0.008 0.000 0.931 15 T CB 1.126 70.000 68.868 0.009 0.000 1.220 15 T HN 0.213 nan 8.240 nan 0.000 0.503 16 T N -0.433 114.126 114.554 0.009 0.000 2.816 16 T HA 0.501 4.851 4.350 0.001 0.000 0.299 16 T C -0.109 174.595 174.700 0.007 0.000 1.230 16 T CA -0.763 61.341 62.100 0.007 0.000 1.007 16 T CB 2.339 71.210 68.868 0.007 0.000 1.289 16 T HN -0.090 nan 8.240 nan 0.000 0.508 17 E N -0.074 120.129 120.200 0.004 0.000 2.442 17 E HA 0.081 4.432 4.350 0.001 0.000 0.195 17 E C 0.292 176.895 176.600 0.004 0.000 1.030 17 E CA 0.098 56.500 56.400 0.003 0.000 0.869 17 E CB 0.199 29.899 29.700 -0.001 0.000 0.857 17 E HN 0.430 nan 8.360 nan 0.000 0.505 18 K N 0.821 121.224 120.400 0.005 0.000 2.397 18 K HA 0.102 4.423 4.320 0.001 0.000 0.265 18 K C -0.372 176.237 176.600 0.014 0.000 0.982 18 K CA 0.305 56.595 56.287 0.006 0.000 0.931 18 K CB 0.503 33.006 32.500 0.005 0.000 0.943 18 K HN -0.132 nan 8.250 nan 0.000 0.501 19 I N 1.845 122.424 120.570 0.015 0.000 2.730 19 I HA 0.344 4.515 4.170 0.001 0.000 0.298 19 I C -0.791 175.349 176.117 0.039 0.000 1.089 19 I CA -0.522 60.795 61.300 0.028 0.000 1.041 19 I CB 1.925 39.938 38.000 0.022 0.000 1.235 19 I HN 0.422 nan 8.210 nan 0.000 0.423 20 I N 4.560 125.167 120.570 0.062 0.000 2.377 20 I HA 0.696 4.866 4.170 0.001 0.000 0.293 20 I C -0.237 175.950 176.117 0.116 0.000 0.987 20 I CA -0.609 60.743 61.300 0.086 0.000 1.185 20 I CB 1.662 39.722 38.000 0.100 0.000 1.341 20 I HN 0.611 nan 8.210 nan 0.000 0.455 21 A N 4.850 127.761 122.820 0.152 0.000 2.319 21 A HA 0.557 4.878 4.320 0.001 0.000 0.310 21 A C -0.627 177.164 177.584 0.345 0.000 1.152 21 A CA -0.507 51.659 52.037 0.214 0.000 0.783 21 A CB 1.008 20.149 19.000 0.235 0.000 1.184 21 A HN 0.691 nan 8.150 nan 0.000 0.474 22 E N 1.927 122.300 120.200 0.290 0.000 2.089 22 E HA 0.431 4.781 4.350 0.001 0.000 0.284 22 E C -1.570 175.234 176.600 0.341 0.000 1.023 22 E CA -0.041 56.554 56.400 0.326 0.000 0.819 22 E CB 0.147 29.985 29.700 0.231 0.000 1.076 22 E HN 0.491 nan 8.360 nan 0.000 0.396 23 Y N 4.275 124.750 120.300 0.292 0.000 2.365 23 Y HA 0.323 4.874 4.550 0.001 0.000 0.340 23 Y C 0.140 176.202 175.900 0.271 0.000 1.016 23 Y CA -0.416 57.879 58.100 0.326 0.000 1.196 23 Y CB 0.579 39.352 38.460 0.521 0.000 1.167 23 Y HN 0.445 nan 8.280 nan 0.000 0.509 24 I N 4.280 124.992 120.570 0.236 0.000 2.441 24 I HA 0.420 4.590 4.170 0.001 0.000 0.295 24 I C -0.794 175.455 176.117 0.219 0.000 0.994 24 I CA -0.712 60.592 61.300 0.006 0.000 1.144 24 I CB 1.334 39.145 38.000 -0.314 0.000 1.314 24 I HN 0.742 nan 8.210 nan 0.000 0.445 25 W N 5.518 126.737 121.300 -0.135 0.000 3.003 25 W HA 0.781 5.441 4.660 0.001 0.000 0.362 25 W C -2.179 174.194 176.519 -0.243 0.000 1.213 25 W CA -1.009 56.233 57.345 -0.172 0.000 1.157 25 W CB 0.450 29.808 29.460 -0.170 0.000 1.493 25 W HN 0.075 nan 8.180 nan 0.000 0.589 26 I N 2.754 123.261 120.570 -0.104 0.000 2.336 26 I HA 0.544 4.714 4.170 0.001 0.000 0.292 26 I C 0.933 177.010 176.117 -0.067 0.000 0.991 26 I CA -0.612 60.512 61.300 -0.293 0.000 1.227 26 I CB 1.053 38.763 38.000 -0.484 0.000 1.366 26 I HN 0.731 nan 8.210 nan 0.000 0.466 27 G N 3.186 111.904 108.800 -0.137 0.000 2.563 27 G HA2 0.314 4.274 3.960 0.001 0.000 0.283 27 G HA3 0.314 4.274 3.960 0.001 0.000 0.283 27 G C 1.083 176.001 174.900 0.030 0.000 1.309 27 G CA -0.045 45.057 45.100 0.003 0.000 1.022 27 G HN 0.796 nan 8.290 nan 0.000 0.501 28 G N -0.574 108.264 108.800 0.062 0.000 2.485 28 G HA2 -0.222 3.738 3.960 0.001 0.000 0.221 28 G HA3 -0.222 3.738 3.960 0.001 0.000 0.221 28 G C 1.989 176.906 174.900 0.029 0.000 1.115 28 G CA 1.931 47.060 45.100 0.049 0.000 0.751 28 G HN 1.061 nan 8.290 nan 0.000 0.567 29 S N -0.566 115.147 115.700 0.022 0.000 2.562 29 S HA 0.327 4.798 4.470 0.001 0.000 0.221 29 S C 2.064 176.686 174.600 0.036 0.000 0.975 29 S CA 0.951 59.168 58.200 0.028 0.000 0.918 29 S CB -0.182 63.036 63.200 0.030 0.000 0.772 29 S HN 1.575 nan 8.310 nan 0.000 0.531 30 G N 0.792 109.603 108.800 0.019 0.000 2.212 30 G HA2 -0.255 3.705 3.960 0.001 0.000 0.266 30 G HA3 -0.255 3.705 3.960 0.001 0.000 0.266 30 G C 0.677 175.627 174.900 0.083 0.000 0.978 30 G CA 0.723 45.842 45.100 0.032 0.000 0.632 30 G HN 0.490 nan 8.290 nan 0.000 0.537 31 M N 1.286 120.937 119.600 0.085 0.000 2.300 31 M HA 0.216 4.696 4.480 0.001 0.000 0.313 31 M C -0.097 176.271 176.300 0.114 0.000 0.988 31 M CA 0.397 55.797 55.300 0.168 0.000 1.012 31 M CB 0.397 33.081 32.600 0.140 0.000 1.586 31 M HN 0.465 nan 8.290 nan 0.000 0.562 32 D N 1.499 121.903 120.400 0.008 0.000 2.349 32 D HA 0.335 4.975 4.640 0.001 0.000 0.232 32 D C -0.483 175.736 176.300 -0.136 0.000 1.071 32 D CA -0.284 53.698 54.000 -0.030 0.000 0.832 32 D CB 1.689 42.464 40.800 -0.042 0.000 1.086 32 D HN 0.127 nan 8.370 nan 0.000 0.504 33 L N 2.161 123.327 121.223 -0.096 0.000 2.397 33 L HA 0.339 4.680 4.340 0.001 0.000 0.271 33 L C 0.844 177.523 176.870 -0.318 0.000 1.148 33 L CA -0.346 54.392 54.840 -0.171 0.000 0.825 33 L CB 0.598 42.700 42.059 0.070 0.000 1.117 33 L HN 0.181 nan 8.230 nan 0.000 0.456 34 R N 1.908 122.003 120.500 -0.676 0.000 2.795 34 R HA 0.751 5.092 4.340 0.001 0.000 0.275 34 R C -0.988 174.640 176.300 -1.120 0.000 0.981 34 R CA -0.742 54.750 56.100 -1.012 0.000 0.917 34 R CB 2.113 31.433 30.300 -1.633 0.000 1.202 34 R HN 0.735 nan 8.270 nan 0.000 0.469 35 S N 0.145 115.407 115.700 -0.731 0.000 2.567 35 S HA 0.692 5.162 4.470 0.001 0.000 0.270 35 S C -1.317 173.286 174.600 0.005 0.000 1.152 35 S CA -0.949 57.078 58.200 -0.287 0.000 0.835 35 S CB 2.511 65.697 63.200 -0.023 0.000 1.115 35 S HN 0.690 nan 8.310 nan 0.000 0.459 36 K N 0.200 120.751 120.400 0.252 0.000 2.533 36 K HA 0.879 5.200 4.320 0.001 0.000 0.284 36 K C -1.364 175.484 176.600 0.413 0.000 1.025 36 K CA -1.179 55.264 56.287 0.261 0.000 0.900 36 K CB 1.466 34.075 32.500 0.182 0.000 1.519 36 K HN 1.146 nan 8.250 nan 0.000 0.432 37 A N 1.096 124.157 122.820 0.402 0.000 2.386 37 A HA 0.761 5.082 4.320 0.001 0.000 0.311 37 A C -1.124 176.665 177.584 0.342 0.000 1.068 37 A CA -0.990 51.276 52.037 0.382 0.000 0.743 37 A CB 1.280 20.428 19.000 0.246 0.000 1.258 37 A HN 0.840 nan 8.150 nan 0.000 0.429 38 R N 0.345 120.931 120.500 0.143 0.000 2.837 38 R HA 0.762 5.103 4.340 0.001 0.000 0.271 38 R C -1.268 175.000 176.300 -0.054 0.000 0.993 38 R CA -0.527 55.512 56.100 -0.101 0.000 0.931 38 R CB 1.307 31.190 30.300 -0.695 0.000 1.206 38 R HN 0.434 nan 8.270 nan 0.000 0.474 39 T N 2.977 117.491 114.554 -0.067 0.000 2.817 39 T HA 0.377 4.728 4.350 0.001 0.000 0.293 39 T C 0.090 174.748 174.700 -0.070 0.000 0.964 39 T CA -0.493 61.586 62.100 -0.036 0.000 1.085 39 T CB 0.561 69.419 68.868 -0.018 0.000 0.921 39 T HN 0.274 nan 8.240 nan 0.000 0.502 40 L N 4.411 125.611 121.223 -0.037 0.000 2.333 40 L HA 0.375 4.715 4.340 0.001 0.000 0.269 40 L C -1.636 175.219 176.870 -0.025 0.000 1.010 40 L CA -2.689 52.127 54.840 -0.040 0.000 0.818 40 L CB 2.076 44.123 42.059 -0.020 0.000 1.306 40 L HN 0.345 nan 8.230 nan 0.000 0.430 41 P HA -0.020 nan 4.420 nan 0.000 0.218 41 P C 0.298 177.591 177.300 -0.013 0.000 1.149 41 P CA 0.546 63.634 63.100 -0.021 0.000 0.817 41 P CB 0.355 32.040 31.700 -0.024 0.000 0.785 42 G N -2.378 106.415 108.800 -0.012 0.000 2.600 42 G HA2 0.455 4.415 3.960 0.001 0.000 0.293 42 G HA3 0.455 4.415 3.960 0.001 0.000 0.293 42 G C -3.260 171.636 174.900 -0.007 0.000 1.408 42 G CA -1.097 43.998 45.100 -0.008 0.000 0.782 42 G HN -0.340 nan 8.290 nan 0.000 0.482 43 P HA 0.355 nan 4.420 nan 0.000 0.266 43 P C -0.604 176.686 177.300 -0.017 0.000 1.193 43 P CA -0.099 62.995 63.100 -0.010 0.000 0.770 43 P CB 0.987 32.680 31.700 -0.012 0.000 0.836 44 V N 1.872 121.773 119.914 -0.022 0.000 2.733 44 V HA 0.273 4.393 4.120 0.001 0.000 0.306 44 V C 0.566 176.634 176.094 -0.045 0.000 1.084 44 V CA -0.334 61.947 62.300 -0.031 0.000 0.905 44 V CB 2.067 33.873 31.823 -0.028 0.000 1.010 44 V HN 0.635 nan 8.190 nan 0.000 0.424 45 T N -0.486 114.037 114.554 -0.051 0.000 2.975 45 T HA 0.173 4.524 4.350 0.001 0.000 0.257 45 T C 0.054 174.708 174.700 -0.078 0.000 1.003 45 T CA 0.020 62.079 62.100 -0.068 0.000 0.932 45 T CB 0.291 69.121 68.868 -0.062 0.000 1.087 45 T HN 0.643 nan 8.240 nan 0.000 0.512 46 D N 1.730 122.091 120.400 -0.064 0.000 2.344 46 D HA 0.393 5.033 4.640 0.001 0.000 0.239 46 D C -1.883 174.379 176.300 -0.063 0.000 1.064 46 D CA -2.496 51.465 54.000 -0.064 0.000 0.829 46 D CB 2.109 42.879 40.800 -0.049 0.000 1.129 46 D HN -0.246 nan 8.370 nan 0.000 0.506 47 P HA -0.225 nan 4.420 nan 0.000 0.217 47 P C 1.102 178.375 177.300 -0.044 0.000 1.158 47 P CA 1.482 64.543 63.100 -0.064 0.000 0.887 47 P CB -0.014 31.651 31.700 -0.057 0.000 0.792 48 S N -1.360 114.315 115.700 -0.041 0.000 2.555 48 S HA -0.030 4.440 4.470 0.001 0.000 0.230 48 S C 1.431 176.007 174.600 -0.041 0.000 0.978 48 S CA 0.702 58.877 58.200 -0.042 0.000 0.934 48 S CB -0.770 62.406 63.200 -0.040 0.000 0.766 48 S HN 0.238 nan 8.310 nan 0.000 0.533 49 K N 0.461 120.839 120.400 -0.037 0.000 2.404 49 K HA 0.341 4.661 4.320 0.001 0.000 0.194 49 K C -0.169 176.416 176.600 -0.024 0.000 1.023 49 K CA -0.068 56.200 56.287 -0.032 0.000 1.094 49 K CB 0.043 32.524 32.500 -0.032 0.000 0.841 49 K HN 0.379 nan 8.250 nan 0.000 0.523 50 L N 2.889 124.102 121.223 -0.017 0.000 2.334 50 L HA 0.276 4.616 4.340 0.001 0.000 0.277 50 L C -2.023 174.870 176.870 0.038 0.000 1.075 50 L CA -2.291 52.556 54.840 0.013 0.000 0.804 50 L CB 0.604 42.667 42.059 0.006 0.000 1.174 50 L HN -0.066 nan 8.230 nan 0.000 0.438 51 P HA 0.128 nan 4.420 nan 0.000 0.271 51 P C -0.920 176.468 177.300 0.146 0.000 1.218 51 P CA -0.375 62.751 63.100 0.043 0.000 0.780 51 P CB 0.685 32.368 31.700 -0.029 0.000 0.901 52 K N 0.837 121.303 120.400 0.109 0.000 2.187 52 K HA 0.301 4.621 4.320 0.001 0.000 0.247 52 K C -0.276 176.499 176.600 0.292 0.000 1.019 52 K CA 0.246 56.660 56.287 0.211 0.000 0.893 52 K CB 0.317 32.876 32.500 0.097 0.000 1.025 52 K HN 0.481 nan 8.250 nan 0.000 0.500 53 W N 0.468 121.820 121.300 0.086 0.000 2.961 53 W HA 0.287 4.947 4.660 0.001 0.000 0.368 53 W C -1.573 174.922 176.519 -0.040 0.000 1.213 53 W CA -0.683 56.631 57.345 -0.052 0.000 1.173 53 W CB 0.830 30.120 29.460 -0.283 0.000 1.487 53 W HN 0.794 nan 8.180 nan 0.000 0.585 54 N N 0.790 119.380 118.700 -0.183 0.000 2.774 54 N HA 0.594 5.335 4.740 0.001 0.000 0.264 54 N C -1.629 173.527 175.510 -0.590 0.000 1.415 54 N CA -0.408 52.438 53.050 -0.341 0.000 0.815 54 N CB 2.979 41.331 38.487 -0.225 0.000 1.514 54 N HN 0.459 nan 8.380 nan 0.000 0.523 55 Y N -2.632 117.318 120.300 -0.583 0.000 2.689 55 Y HA 0.452 5.003 4.550 0.001 0.000 0.333 55 Y C -1.318 174.401 175.900 -0.302 0.000 1.190 55 Y CA -1.179 56.598 58.100 -0.538 0.000 1.063 55 Y CB 0.589 38.591 38.460 -0.765 0.000 1.294 55 Y HN 0.399 nan 8.280 nan 0.000 0.466 56 D N 0.945 121.352 120.400 0.012 0.000 2.416 56 D HA 0.190 4.831 4.640 0.001 0.000 0.240 56 D C 1.203 177.563 176.300 0.101 0.000 1.250 56 D CA 0.698 54.695 54.000 -0.004 0.000 0.967 56 D CB 0.838 41.661 40.800 0.038 0.000 1.059 56 D HN 0.920 nan 8.370 nan 0.000 0.512 57 G N 2.198 110.906 108.800 -0.153 0.000 2.470 57 G HA2 -0.252 3.709 3.960 0.001 0.000 0.220 57 G HA3 -0.252 3.709 3.960 0.001 0.000 0.220 57 G C 1.450 176.383 174.900 0.054 0.000 1.121 57 G CA 0.937 46.021 45.100 -0.027 0.000 0.766 57 G HN 0.536 nan 8.290 nan 0.000 0.553 58 S N -0.221 115.489 115.700 0.015 0.000 2.489 58 S HA 0.069 4.540 4.470 0.001 0.000 0.228 58 S C 2.050 176.678 174.600 0.047 0.000 0.995 58 S CA 1.196 59.407 58.200 0.019 0.000 0.934 58 S CB 0.004 63.201 63.200 -0.004 0.000 0.771 58 S HN 0.116 nan 8.310 nan 0.000 0.522 59 S N 1.325 117.073 115.700 0.080 0.000 2.575 59 S HA 0.114 4.585 4.470 0.001 0.000 0.215 59 S C 1.330 175.992 174.600 0.103 0.000 0.966 59 S CA 0.703 58.953 58.200 0.083 0.000 0.911 59 S CB 0.216 63.468 63.200 0.086 0.000 0.780 59 S HN 0.908 nan 8.310 nan 0.000 0.514 60 T N -2.577 112.064 114.554 0.144 0.000 3.170 60 T HA 0.464 4.815 4.350 0.001 0.000 0.288 60 T C 1.059 175.829 174.700 0.118 0.000 0.992 60 T CA 0.378 62.569 62.100 0.151 0.000 0.909 60 T CB 0.433 69.464 68.868 0.273 0.000 1.133 60 T HN 0.364 nan 8.240 nan 0.000 0.530 61 G N 1.657 110.508 108.800 0.086 0.000 2.198 61 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 61 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 61 G C 0.258 175.189 174.900 0.052 0.000 1.042 61 G CA 0.440 45.572 45.100 0.054 0.000 0.791 61 G HN 0.597 nan 8.290 nan 0.000 0.502 62 Q N -1.341 118.497 119.800 0.062 0.000 2.140 62 Q HA 0.612 4.952 4.340 0.001 0.000 0.227 62 Q C 0.595 176.585 176.000 -0.016 0.000 0.798 62 Q CA 0.655 56.481 55.803 0.038 0.000 0.987 62 Q CB 1.393 30.190 28.738 0.099 0.000 1.161 62 Q HN 1.276 nan 8.270 nan 0.000 0.480 63 A N 1.343 124.151 122.820 -0.021 0.000 2.599 63 A HA 0.616 4.936 4.320 0.001 0.000 0.294 63 A C -2.931 174.633 177.584 -0.033 0.000 1.055 63 A CA -1.142 50.864 52.037 -0.051 0.000 0.683 63 A CB 1.084 20.023 19.000 -0.101 0.000 1.278 63 A HN -0.138 nan 8.150 nan 0.000 0.412 64 P HA 0.324 nan 4.420 nan 0.000 0.278 64 P C 0.992 178.274 177.300 -0.030 0.000 1.258 64 P CA 0.359 63.443 63.100 -0.026 0.000 0.811 64 P CB 1.010 32.694 31.700 -0.025 0.000 1.063 65 G N 1.208 109.995 108.800 -0.021 0.000 2.422 65 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 65 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 65 G C 0.975 175.859 174.900 -0.026 0.000 1.146 65 G CA 0.616 45.704 45.100 -0.020 0.000 0.769 65 G HN 0.498 nan 8.290 nan 0.000 0.547 66 E N -0.033 120.153 120.200 -0.025 0.000 2.216 66 E HA 0.070 4.421 4.350 0.001 0.000 0.192 66 E C 0.443 177.024 176.600 -0.033 0.000 0.988 66 E CA 0.859 57.244 56.400 -0.025 0.000 0.834 66 E CB 0.200 29.888 29.700 -0.020 0.000 0.772 66 E HN 0.341 nan 8.360 nan 0.000 0.479 67 D N -0.657 119.719 120.400 -0.041 0.000 2.513 67 D HA 0.123 4.763 4.640 0.001 0.000 0.295 67 D C 0.191 176.447 176.300 -0.073 0.000 1.202 67 D CA -0.076 53.893 54.000 -0.052 0.000 0.849 67 D CB 0.179 40.951 40.800 -0.047 0.000 1.116 67 D HN -0.025 nan 8.370 nan 0.000 0.502 68 S N 0.562 116.214 115.700 -0.081 0.000 2.503 68 S HA 0.102 4.572 4.470 0.001 0.000 0.217 68 S C 0.648 175.143 174.600 -0.175 0.000 0.999 68 S CA -0.149 57.989 58.200 -0.102 0.000 0.914 68 S CB -0.043 63.112 63.200 -0.074 0.000 0.782 68 S HN 0.289 nan 8.310 nan 0.000 0.520 69 E N 1.416 121.510 120.200 -0.177 0.000 2.316 69 E HA 0.440 4.791 4.350 0.001 0.000 0.275 69 E C -1.135 175.268 176.600 -0.329 0.000 1.029 69 E CA -0.351 55.898 56.400 -0.251 0.000 0.871 69 E CB 1.482 31.079 29.700 -0.171 0.000 1.022 69 E HN 0.125 nan 8.360 nan 0.000 0.418 70 V N 4.284 123.858 119.914 -0.565 0.000 2.769 70 V HA 0.358 4.479 4.120 0.001 0.000 0.312 70 V C -0.213 175.566 176.094 -0.525 0.000 1.061 70 V CA -0.940 60.995 62.300 -0.609 0.000 0.931 70 V CB 1.852 33.131 31.823 -0.907 0.000 1.010 70 V HN 0.537 nan 8.190 nan 0.000 0.433 71 I N 4.165 124.589 120.570 -0.243 0.000 2.460 71 I HA 0.486 4.657 4.170 0.001 0.000 0.298 71 I C -0.400 175.763 176.117 0.076 0.000 0.989 71 I CA -0.521 60.759 61.300 -0.033 0.000 1.173 71 I CB 1.606 39.681 38.000 0.126 0.000 1.338 71 I HN 0.385 nan 8.210 nan 0.000 0.456 72 L N 6.018 127.363 121.223 0.203 0.000 2.287 72 L HA 0.363 4.704 4.340 0.001 0.000 0.287 72 L C -1.051 176.155 176.870 0.561 0.000 1.022 72 L CA -0.707 54.323 54.840 0.317 0.000 0.814 72 L CB 0.988 43.234 42.059 0.311 0.000 1.217 72 L HN 0.322 nan 8.230 nan 0.000 0.420 73 Y N 3.621 124.086 120.300 0.275 0.000 2.353 73 Y HA 0.358 4.908 4.550 0.001 0.000 0.340 73 Y C -2.072 173.933 175.900 0.175 0.000 0.972 73 Y CA -3.872 54.353 58.100 0.208 0.000 1.157 73 Y CB 0.650 39.225 38.460 0.192 0.000 1.157 73 Y HN 0.361 nan 8.280 nan 0.000 0.495 74 P HA 0.029 nan 4.420 nan 0.000 0.263 74 P C 0.210 177.571 177.300 0.102 0.000 1.195 74 P CA 0.378 63.530 63.100 0.087 0.000 0.762 74 P CB 0.859 32.556 31.700 -0.004 0.000 0.799 75 Q N 1.433 121.287 119.800 0.090 0.000 2.342 75 Q HA 0.369 4.709 4.340 0.001 0.000 0.261 75 Q C 0.250 176.271 176.000 0.035 0.000 0.841 75 Q CA 0.373 56.232 55.803 0.093 0.000 0.969 75 Q CB 1.042 29.869 28.738 0.148 0.000 1.136 75 Q HN 0.501 nan 8.270 nan 0.000 0.528 76 A N 0.816 123.639 122.820 0.005 0.000 2.520 76 A HA 0.728 5.048 4.320 0.001 0.000 0.298 76 A C -1.197 176.236 177.584 -0.253 0.000 1.051 76 A CA -0.540 51.414 52.037 -0.137 0.000 0.690 76 A CB 1.289 20.256 19.000 -0.055 0.000 1.281 76 A HN 0.113 nan 8.150 nan 0.000 0.402 77 I N 1.337 121.617 120.570 -0.483 0.000 2.441 77 I HA 0.620 4.790 4.170 0.001 0.000 0.295 77 I C -1.224 174.459 176.117 -0.724 0.000 0.994 77 I CA -0.378 60.687 61.300 -0.392 0.000 1.144 77 I CB 1.670 39.527 38.000 -0.239 0.000 1.314 77 I HN 0.618 nan 8.210 nan 0.000 0.445 78 F N 3.211 123.142 119.950 -0.032 0.000 2.613 78 F HA 0.462 4.989 4.527 0.001 0.000 0.314 78 F C -0.115 175.666 175.800 -0.031 0.000 1.075 78 F CA -1.052 56.927 58.000 -0.036 0.000 0.945 78 F CB 1.404 40.393 39.000 -0.018 0.000 1.310 78 F HN 0.188 nan 8.300 nan 0.000 0.467 79 K N 0.690 121.167 120.400 0.128 0.000 2.326 79 K HA 0.130 4.451 4.320 0.001 0.000 0.275 79 K C -0.779 175.934 176.600 0.189 0.000 1.018 79 K CA -0.459 55.871 56.287 0.071 0.000 0.962 79 K CB 0.415 32.812 32.500 -0.173 0.000 0.953 79 K HN 0.410 nan 8.250 nan 0.000 0.475 80 D N 3.882 124.406 120.400 0.207 0.000 2.339 80 D HA 0.065 4.706 4.640 0.001 0.000 0.241 80 D C -1.648 174.716 176.300 0.107 0.000 1.183 80 D CA -2.307 51.800 54.000 0.179 0.000 0.859 80 D CB 1.160 42.080 40.800 0.199 0.000 1.067 80 D HN 0.243 nan 8.370 nan 0.000 0.484 81 P HA -0.012 nan 4.420 nan 0.000 0.241 81 P C 1.021 177.959 177.300 -0.604 0.000 1.191 81 P CA 0.438 63.230 63.100 -0.515 0.000 0.771 81 P CB 0.089 31.409 31.700 -0.632 0.000 0.929 82 F N 0.590 120.534 119.950 -0.010 0.000 2.188 82 F HA 0.189 4.716 4.527 0.001 0.000 0.289 82 F C 2.691 178.489 175.800 -0.004 0.000 1.082 82 F CA 0.555 58.546 58.000 -0.014 0.000 1.282 82 F CB -0.600 38.413 39.000 0.022 0.000 1.060 82 F HN -0.298 nan 8.300 nan 0.000 0.493 83 R N 0.137 120.763 120.500 0.210 0.000 2.200 83 R HA 0.144 4.484 4.340 0.001 0.000 0.208 83 R C 0.560 176.909 176.300 0.083 0.000 1.033 83 R CA 0.107 56.290 56.100 0.138 0.000 1.000 83 R CB -0.074 30.317 30.300 0.152 0.000 0.906 83 R HN 0.186 nan 8.270 nan 0.000 0.462 84 R N -1.538 119.000 120.500 0.064 0.000 3.819 84 R HA -0.281 4.060 4.340 0.001 0.000 0.488 84 R C 0.850 177.227 176.300 0.127 0.000 0.241 84 R CA 0.921 57.067 56.100 0.077 0.000 1.530 84 R CB -1.477 28.801 30.300 -0.036 0.000 1.019 84 R HN 0.480 nan 8.270 nan 0.000 0.557 85 G N -0.372 108.503 108.800 0.126 0.000 2.583 85 G HA2 -0.365 3.595 3.960 0.001 0.000 0.292 85 G HA3 -0.365 3.595 3.960 0.001 0.000 0.292 85 G C 0.023 174.977 174.900 0.090 0.000 1.203 85 G CA 0.591 45.745 45.100 0.091 0.000 0.987 85 G HN 0.634 nan 8.290 nan 0.000 0.554 86 N N 2.396 121.133 118.700 0.061 0.000 2.251 86 N HA 0.104 4.845 4.740 0.001 0.000 0.217 86 N C 0.185 175.727 175.510 0.052 0.000 1.124 86 N CA -0.040 53.036 53.050 0.043 0.000 0.843 86 N CB -0.090 38.411 38.487 0.022 0.000 1.024 86 N HN 0.466 nan 8.380 nan 0.000 0.501 87 N N 1.418 120.166 118.700 0.080 0.000 2.503 87 N HA 0.292 5.033 4.740 0.001 0.000 0.267 87 N C 0.384 175.957 175.510 0.104 0.000 1.214 87 N CA 0.015 53.121 53.050 0.093 0.000 0.959 87 N CB 1.586 40.140 38.487 0.112 0.000 1.142 87 N HN 0.189 nan 8.380 nan 0.000 0.455 88 I N -2.504 118.130 120.570 0.106 0.000 2.934 88 I HA 0.542 4.713 4.170 0.001 0.000 0.306 88 I C -1.022 175.172 176.117 0.128 0.000 1.110 88 I CA -1.100 60.260 61.300 0.100 0.000 1.019 88 I CB 1.656 39.682 38.000 0.043 0.000 1.227 88 I HN 0.127 nan 8.210 nan 0.000 0.434 89 L N 3.942 125.251 121.223 0.145 0.000 2.331 89 L HA 0.759 5.099 4.340 0.001 0.000 0.275 89 L C -0.802 176.127 176.870 0.099 0.000 1.022 89 L CA -1.178 53.741 54.840 0.132 0.000 0.812 89 L CB 1.941 44.095 42.059 0.159 0.000 1.257 89 L HN 0.399 nan 8.230 nan 0.000 0.435 90 V N 2.798 122.719 119.914 0.012 0.000 2.462 90 V HA 0.279 4.399 4.120 0.001 0.000 0.288 90 V C -0.172 175.913 176.094 -0.015 0.000 1.020 90 V CA -0.376 61.875 62.300 -0.082 0.000 0.857 90 V CB 1.573 33.146 31.823 -0.417 0.000 1.013 90 V HN 0.713 nan 8.190 nan 0.000 0.431 91 M N 5.295 124.960 119.600 0.108 0.000 2.188 91 M HA 0.488 4.969 4.480 0.001 0.000 0.354 91 M C -0.404 175.981 176.300 0.141 0.000 1.342 91 M CA 0.613 56.004 55.300 0.152 0.000 1.117 91 M CB 0.258 33.024 32.600 0.276 0.000 1.670 91 M HN 0.744 nan 8.290 nan 0.000 0.466 92 C N 2.708 122.110 119.300 0.170 0.000 2.871 92 C HA 0.796 5.257 4.460 0.001 0.000 0.351 92 C C -0.520 174.579 174.990 0.182 0.000 1.338 92 C CA -0.644 58.500 59.018 0.210 0.000 1.686 92 C CB 2.159 30.073 27.740 0.289 0.000 2.135 92 C HN 0.809 nan 8.230 nan 0.000 0.476 93 D N -0.568 119.941 120.400 0.182 0.000 2.879 93 D HA 0.549 5.190 4.640 0.001 0.000 0.236 93 D C -1.385 174.887 176.300 -0.047 0.000 1.171 93 D CA -0.079 53.959 54.000 0.064 0.000 0.868 93 D CB 1.522 42.462 40.800 0.234 0.000 1.598 93 D HN 0.645 nan 8.370 nan 0.000 0.497 94 C N 3.131 122.237 119.300 -0.323 0.000 2.382 94 C HA 0.697 5.157 4.460 0.001 0.000 0.327 94 C C -0.779 173.736 174.990 -0.791 0.000 1.250 94 C CA -0.628 58.178 59.018 -0.354 0.000 1.707 94 C CB -0.513 27.145 27.740 -0.136 0.000 2.272 94 C HN 0.480 nan 8.230 nan 0.000 0.506 95 Y N 0.086 120.181 120.300 -0.341 0.000 2.581 95 Y HA 0.541 5.092 4.550 0.001 0.000 0.345 95 Y C 0.866 176.621 175.900 -0.241 0.000 1.036 95 Y CA -0.690 57.197 58.100 -0.355 0.000 1.042 95 Y CB 1.337 39.464 38.460 -0.556 0.000 1.289 95 Y HN 0.711 nan 8.280 nan 0.000 0.471 96 T N -1.631 112.902 114.554 -0.036 0.000 2.813 96 T HA 0.167 4.518 4.350 0.001 0.000 0.297 96 T C -2.079 172.615 174.700 -0.010 0.000 1.036 96 T CA -1.497 60.572 62.100 -0.053 0.000 1.044 96 T CB 1.021 69.857 68.868 -0.053 0.000 0.993 96 T HN 0.380 nan 8.240 nan 0.000 0.535 97 P HA 0.127 nan 4.420 nan 0.000 0.226 97 P C 1.084 178.388 177.300 0.008 0.000 1.153 97 P CA 0.674 63.770 63.100 -0.007 0.000 0.777 97 P CB -0.244 31.439 31.700 -0.029 0.000 0.794 98 A N -0.675 122.145 122.820 -0.001 0.000 2.238 98 A HA 0.422 4.743 4.320 0.001 0.000 0.208 98 A C 1.736 179.329 177.584 0.015 0.000 1.177 98 A CA 0.773 52.812 52.037 0.003 0.000 0.804 98 A CB -1.323 17.672 19.000 -0.008 0.000 0.823 98 A HN 0.253 nan 8.150 nan 0.000 0.482 99 G N -0.841 107.981 108.800 0.036 0.000 2.176 99 G HA2 -0.203 3.757 3.960 0.001 0.000 0.253 99 G HA3 -0.203 3.757 3.960 0.001 0.000 0.253 99 G C -0.141 174.791 174.900 0.054 0.000 0.979 99 G CA 0.193 45.317 45.100 0.039 0.000 0.641 99 G HN 0.508 nan 8.290 nan 0.000 0.530 100 E N 1.833 122.052 120.200 0.032 0.000 2.338 100 E HA 0.309 4.660 4.350 0.001 0.000 0.272 100 E C -2.215 174.351 176.600 -0.057 0.000 1.029 100 E CA -1.677 54.704 56.400 -0.031 0.000 0.872 100 E CB 1.178 30.839 29.700 -0.065 0.000 1.015 100 E HN 0.292 nan 8.360 nan 0.000 0.417 101 P HA 0.081 nan 4.420 nan 0.000 0.271 101 P C 0.238 177.319 177.300 -0.366 0.000 1.216 101 P CA -0.119 62.630 63.100 -0.585 0.000 0.771 101 P CB 0.349 31.587 31.700 -0.770 0.000 0.864 102 I N 1.423 121.780 120.570 -0.356 0.000 2.823 102 I HA 0.260 4.430 4.170 0.001 0.000 0.290 102 I C -1.525 174.493 176.117 -0.165 0.000 1.091 102 I CA -2.391 58.782 61.300 -0.211 0.000 1.365 102 I CB -0.231 37.664 38.000 -0.176 0.000 1.427 102 I HN 0.100 nan 8.210 nan 0.000 0.583 103 P HA -0.149 nan 4.420 nan 0.000 0.218 103 P C 1.134 178.404 177.300 -0.049 0.000 1.146 103 P CA 1.630 64.691 63.100 -0.065 0.000 0.813 103 P CB -0.194 31.482 31.700 -0.040 0.000 0.778 104 T N -5.361 109.161 114.554 -0.053 0.000 3.129 104 T HA 0.011 4.361 4.350 0.001 0.000 0.251 104 T C 0.643 175.313 174.700 -0.051 0.000 1.117 104 T CA -0.317 61.764 62.100 -0.031 0.000 1.034 104 T CB -1.082 67.779 68.868 -0.011 0.000 0.968 104 T HN 0.114 nan 8.240 nan 0.000 0.526 105 N N 1.574 120.208 118.700 -0.110 0.000 2.415 105 N HA 0.094 4.835 4.740 0.001 0.000 0.250 105 N C 0.909 176.368 175.510 -0.085 0.000 1.127 105 N CA -0.529 52.428 53.050 -0.155 0.000 0.945 105 N CB 0.264 38.553 38.487 -0.330 0.000 1.196 105 N HN 0.004 nan 8.380 nan 0.000 0.499 106 K N 2.487 122.873 120.400 -0.023 0.000 2.374 106 K HA 0.005 4.325 4.320 0.001 0.000 0.196 106 K C 1.490 178.039 176.600 -0.086 0.000 1.023 106 K CA -0.006 56.303 56.287 0.036 0.000 1.103 106 K CB 0.218 32.823 32.500 0.175 0.000 0.848 106 K HN 0.554 nan 8.250 nan 0.000 0.528 107 R N 0.136 120.420 120.500 -0.359 0.000 2.075 107 R HA -0.137 4.204 4.340 0.001 0.000 0.232 107 R C 1.935 178.111 176.300 -0.208 0.000 1.126 107 R CA 1.181 56.861 56.100 -0.699 0.000 0.963 107 R CB -0.201 29.611 30.300 -0.812 0.000 0.858 107 R HN 0.150 nan 8.270 nan 0.000 0.435 108 Y N 0.973 121.164 120.300 -0.183 0.000 2.070 108 Y HA -0.282 4.268 4.550 0.001 0.000 0.280 108 Y C 2.471 178.359 175.900 -0.021 0.000 1.148 108 Y CA 2.367 60.431 58.100 -0.059 0.000 1.125 108 Y CB -0.285 38.137 38.460 -0.063 0.000 0.975 108 Y HN 0.057 nan 8.280 nan 0.000 0.492 109 S N 0.358 116.098 115.700 0.066 0.000 2.359 109 S HA -0.289 4.182 4.470 0.001 0.000 0.224 109 S C 2.216 176.777 174.600 -0.065 0.000 1.035 109 S CA 1.222 59.416 58.200 -0.010 0.000 1.018 109 S CB -0.931 62.294 63.200 0.043 0.000 0.876 109 S HN 0.651 nan 8.310 nan 0.000 0.448 110 A N 1.529 124.341 122.820 -0.014 0.000 1.902 110 A HA 0.108 4.428 4.320 0.001 0.000 0.217 110 A C 2.365 180.022 177.584 0.122 0.000 1.181 110 A CA 1.728 53.799 52.037 0.057 0.000 0.623 110 A CB -1.081 18.053 19.000 0.222 0.000 0.818 110 A HN 0.525 nan 8.150 nan 0.000 0.443 111 A N -0.366 122.490 122.820 0.060 0.000 1.877 111 A HA -0.147 4.173 4.320 0.001 0.000 0.216 111 A C 2.136 179.724 177.584 0.006 0.000 1.186 111 A CA 1.722 53.810 52.037 0.085 0.000 0.620 111 A CB -0.447 18.550 19.000 -0.004 0.000 0.822 111 A HN 0.440 nan 8.150 nan 0.000 0.443 112 K N -0.380 119.931 120.400 -0.147 0.000 2.034 112 K HA -0.188 4.132 4.320 0.001 0.000 0.214 112 K C 1.890 178.441 176.600 -0.080 0.000 1.051 112 K CA 1.939 58.139 56.287 -0.145 0.000 0.931 112 K CB -0.549 31.827 32.500 -0.206 0.000 0.715 112 K HN 0.594 nan 8.250 nan 0.000 0.446 113 I N -0.025 120.465 120.570 -0.133 0.000 2.264 113 I HA -0.269 3.902 4.170 0.001 0.000 0.248 113 I C 1.956 177.958 176.117 -0.192 0.000 1.111 113 I CA 1.345 62.519 61.300 -0.210 0.000 1.382 113 I CB -0.282 37.498 38.000 -0.366 0.000 1.060 113 I HN 0.037 nan 8.210 nan 0.000 0.418 114 F N 0.242 120.233 119.950 0.067 0.000 2.710 114 F HA -0.028 4.500 4.527 0.001 0.000 0.298 114 F C 2.553 178.399 175.800 0.077 0.000 1.137 114 F CA 0.564 58.624 58.000 0.101 0.000 1.444 114 F CB -0.485 38.592 39.000 0.128 0.000 1.111 114 F HN -0.074 nan 8.300 nan 0.000 0.580 115 S N -0.929 114.874 115.700 0.173 0.000 2.388 115 S HA -0.088 4.383 4.470 0.001 0.000 0.223 115 S C 1.053 175.701 174.600 0.079 0.000 1.034 115 S CA 0.454 58.719 58.200 0.109 0.000 0.963 115 S CB -0.443 62.792 63.200 0.059 0.000 0.827 115 S HN 0.296 nan 8.310 nan 0.000 0.481 116 S N 3.203 118.933 115.700 0.050 0.000 2.931 116 S HA -0.017 4.454 4.470 0.001 0.000 0.342 116 S C -1.830 172.807 174.600 0.061 0.000 1.220 116 S CA -0.833 57.390 58.200 0.040 0.000 1.045 116 S CB 0.478 63.688 63.200 0.018 0.000 0.758 116 S HN 0.036 nan 8.310 nan 0.000 0.508 117 P HA -0.128 nan 4.420 nan 0.000 0.218 117 P C 1.444 178.780 177.300 0.060 0.000 1.148 117 P CA 1.109 64.243 63.100 0.056 0.000 0.822 117 P CB 0.015 31.741 31.700 0.043 0.000 0.784 118 E N -0.361 119.873 120.200 0.056 0.000 2.358 118 E HA -0.045 4.306 4.350 0.001 0.000 0.195 118 E C 1.646 178.293 176.600 0.078 0.000 1.010 118 E CA 0.882 57.317 56.400 0.058 0.000 0.856 118 E CB -1.131 28.599 29.700 0.050 0.000 0.795 118 E HN 0.111 nan 8.360 nan 0.000 0.504 119 V N 1.891 121.861 119.914 0.094 0.000 2.331 119 V HA -0.051 4.070 4.120 0.001 0.000 0.242 119 V C 2.691 178.887 176.094 0.169 0.000 1.034 119 V CA 1.582 63.965 62.300 0.138 0.000 1.027 119 V CB -0.829 31.069 31.823 0.126 0.000 0.667 119 V HN 0.388 nan 8.190 nan 0.000 0.457 120 A N 0.324 123.241 122.820 0.160 0.000 1.948 120 A HA -0.211 4.110 4.320 0.001 0.000 0.220 120 A C 2.389 180.039 177.584 0.110 0.000 1.177 120 A CA 2.334 54.464 52.037 0.155 0.000 0.636 120 A CB -0.813 18.265 19.000 0.130 0.000 0.815 120 A HN 0.594 nan 8.150 nan 0.000 0.449 121 A N -0.708 122.161 122.820 0.082 0.000 1.902 121 A HA -0.158 4.162 4.320 0.001 0.000 0.217 121 A C 1.916 179.523 177.584 0.039 0.000 1.181 121 A CA 1.626 53.695 52.037 0.054 0.000 0.623 121 A CB -0.383 18.643 19.000 0.043 0.000 0.818 121 A HN 0.477 nan 8.150 nan 0.000 0.443 122 E N -0.497 119.733 120.200 0.050 0.000 2.418 122 E HA -0.068 4.282 4.350 0.001 0.000 0.197 122 E C -0.070 176.520 176.600 -0.016 0.000 1.026 122 E CA 0.277 56.688 56.400 0.018 0.000 0.862 122 E CB -0.189 29.542 29.700 0.052 0.000 0.799 122 E HN 0.672 nan 8.360 nan 0.000 0.518 123 E N 1.126 121.355 120.200 0.048 0.000 2.332 123 E HA -0.165 4.185 4.350 0.001 0.000 0.162 123 E C -2.415 174.191 176.600 0.011 0.000 1.637 123 E CA -0.260 56.178 56.400 0.064 0.000 0.654 123 E CB -0.289 29.429 29.700 0.030 0.000 1.072 123 E HN 0.081 nan 8.360 nan 0.000 0.336 124 P HA 0.162 nan 4.420 nan 0.000 0.279 124 P C -0.677 176.689 177.300 0.110 0.000 1.239 124 P CA -0.053 63.056 63.100 0.015 0.000 0.789 124 P CB 0.413 32.279 31.700 0.278 0.000 0.933 125 W N 2.673 123.733 121.300 -0.401 0.000 2.573 125 W HA 0.408 5.069 4.660 0.001 0.000 0.326 125 W C -0.681 175.542 176.519 -0.494 0.000 1.049 125 W CA -0.151 57.007 57.345 -0.312 0.000 1.220 125 W CB 0.650 29.978 29.460 -0.220 0.000 1.373 125 W HN 0.323 nan 8.180 nan 0.000 0.507 126 Y N 0.948 121.365 120.300 0.195 0.000 2.409 126 Y HA 0.645 5.195 4.550 0.001 0.000 0.343 126 Y C 0.754 176.648 175.900 -0.011 0.000 0.973 126 Y CA -1.271 56.894 58.100 0.109 0.000 1.064 126 Y CB 2.162 40.677 38.460 0.092 0.000 1.207 126 Y HN 0.494 nan 8.280 nan 0.000 0.452 127 G N 3.276 112.139 108.800 0.104 0.000 2.660 127 G HA2 0.523 4.483 3.960 0.001 0.000 0.305 127 G HA3 0.523 4.483 3.960 0.001 0.000 0.305 127 G C -1.469 173.444 174.900 0.023 0.000 1.329 127 G CA -0.513 44.586 45.100 -0.002 0.000 1.000 127 G HN 0.624 nan 8.290 nan 0.000 0.514 128 I N -0.025 120.544 120.570 -0.001 0.000 2.377 128 I HA 0.589 4.760 4.170 0.001 0.000 0.293 128 I C -0.347 175.708 176.117 -0.103 0.000 0.987 128 I CA -0.825 60.446 61.300 -0.048 0.000 1.185 128 I CB 1.688 39.627 38.000 -0.102 0.000 1.341 128 I HN 0.382 nan 8.210 nan 0.000 0.455 129 E N 5.640 125.769 120.200 -0.118 0.000 2.028 129 E HA 0.202 4.553 4.350 0.001 0.000 0.266 129 E C -1.008 175.400 176.600 -0.321 0.000 0.962 129 E CA -0.521 55.768 56.400 -0.186 0.000 0.784 129 E CB 0.948 30.579 29.700 -0.114 0.000 1.114 129 E HN 0.521 nan 8.360 nan 0.000 0.414 130 Q N 3.228 122.726 119.800 -0.505 0.000 2.361 130 Q HA 0.077 4.418 4.340 0.001 0.000 0.250 130 Q C -0.823 174.970 176.000 -0.345 0.000 1.023 130 Q CA 0.140 55.619 55.803 -0.539 0.000 0.915 130 Q CB 0.431 28.577 28.738 -0.986 0.000 1.238 130 Q HN 0.338 nan 8.270 nan 0.000 0.451 131 E N 3.223 123.318 120.200 -0.176 0.000 2.313 131 E HA 0.413 4.763 4.350 0.001 0.000 0.272 131 E C -0.985 175.669 176.600 0.090 0.000 1.038 131 E CA -0.513 55.828 56.400 -0.098 0.000 0.863 131 E CB 0.871 30.473 29.700 -0.164 0.000 1.060 131 E HN 0.647 nan 8.360 nan 0.000 0.402 132 Y N -2.082 118.176 120.300 -0.070 0.000 2.725 132 Y HA 0.589 5.139 4.550 0.001 0.000 0.333 132 Y C -1.042 174.777 175.900 -0.136 0.000 1.242 132 Y CA -1.169 56.840 58.100 -0.151 0.000 1.059 132 Y CB 1.251 39.548 38.460 -0.270 0.000 1.306 132 Y HN 0.210 nan 8.280 nan 0.000 0.454 133 T N 2.650 117.136 114.554 -0.114 0.000 2.886 133 T HA 0.568 4.918 4.350 0.001 0.000 0.292 133 T C -0.952 173.682 174.700 -0.111 0.000 1.012 133 T CA -0.677 61.319 62.100 -0.174 0.000 0.982 133 T CB 1.351 70.071 68.868 -0.247 0.000 1.018 133 T HN 0.632 nan 8.240 nan 0.000 0.451 134 L N 3.535 124.711 121.223 -0.078 0.000 2.289 134 L HA 0.596 4.937 4.340 0.001 0.000 0.285 134 L C -0.520 176.237 176.870 -0.188 0.000 1.049 134 L CA -0.750 54.050 54.840 -0.067 0.000 0.804 134 L CB 0.711 42.798 42.059 0.046 0.000 1.195 134 L HN 0.367 nan 8.230 nan 0.000 0.428 135 L N 2.937 124.051 121.223 -0.182 0.000 2.341 135 L HA 0.453 4.794 4.340 0.001 0.000 0.267 135 L C -0.293 176.493 176.870 -0.141 0.000 1.009 135 L CA -0.844 53.866 54.840 -0.216 0.000 0.819 135 L CB 2.033 43.972 42.059 -0.201 0.000 1.323 135 L HN 0.566 nan 8.230 nan 0.000 0.425 136 Q N 1.883 121.609 119.800 -0.123 0.000 2.332 136 Q HA 0.144 4.484 4.340 0.001 0.000 0.263 136 Q C -0.370 175.596 176.000 -0.056 0.000 0.979 136 Q CA -0.045 55.717 55.803 -0.069 0.000 0.885 136 Q CB 1.157 29.874 28.738 -0.035 0.000 1.218 136 Q HN 0.288 nan 8.270 nan 0.000 0.405 137 K N 2.203 122.572 120.400 -0.052 0.000 2.436 137 K HA -0.149 4.171 4.320 0.001 0.000 0.275 137 K C -0.352 176.225 176.600 -0.038 0.000 0.999 137 K CA 0.364 56.622 56.287 -0.048 0.000 0.980 137 K CB 0.406 32.879 32.500 -0.047 0.000 0.919 137 K HN 0.668 nan 8.250 nan 0.000 0.484 138 D N 0.107 120.485 120.400 -0.037 0.000 3.260 138 D HA -0.242 4.399 4.640 0.001 0.000 0.205 138 D C 1.150 177.431 176.300 -0.031 0.000 1.300 138 D CA 2.561 56.541 54.000 -0.034 0.000 2.160 138 D CB -1.236 39.544 40.800 -0.033 0.000 1.288 138 D HN 0.798 nan 8.370 nan 0.000 0.490 139 T N -1.573 112.966 114.554 -0.026 0.000 3.023 139 T HA -0.020 4.330 4.350 0.001 0.000 0.266 139 T C 0.868 175.578 174.700 0.017 0.000 1.093 139 T CA 1.360 63.447 62.100 -0.020 0.000 1.129 139 T CB -0.070 68.788 68.868 -0.016 0.000 0.899 139 T HN 0.206 nan 8.240 nan 0.000 0.491 140 N N 0.641 119.343 118.700 0.004 0.000 2.708 140 N HA -0.131 4.610 4.740 0.001 0.000 0.249 140 N C -0.826 174.701 175.510 0.027 0.000 1.097 140 N CA 0.778 53.822 53.050 -0.010 0.000 0.710 140 N CB -1.746 36.731 38.487 -0.015 0.000 1.032 140 N HN 0.786 nan 8.380 nan 0.000 0.551 141 W N 0.476 121.629 121.300 -0.245 0.000 2.551 141 W HA 0.370 5.031 4.660 0.001 0.000 0.330 141 W C -2.323 173.924 176.519 -0.454 0.000 1.063 141 W CA -1.923 55.219 57.345 -0.339 0.000 1.222 141 W CB 1.498 30.811 29.460 -0.245 0.000 1.349 141 W HN -0.098 nan 8.180 nan 0.000 0.536 142 P HA -0.085 nan 4.420 nan 0.000 0.265 142 P C 0.140 177.008 177.300 -0.720 0.000 1.187 142 P CA 0.337 62.725 63.100 -1.186 0.000 0.766 142 P CB 0.492 30.796 31.700 -2.326 0.000 0.820 143 L N 2.776 123.762 121.223 -0.396 0.000 2.559 143 L HA -0.019 4.321 4.340 0.001 0.000 0.282 143 L C 1.629 178.345 176.870 -0.257 0.000 1.232 143 L CA 1.631 56.353 54.840 -0.196 0.000 0.885 143 L CB -0.625 41.412 42.059 -0.037 0.000 1.131 143 L HN 0.849 nan 8.230 nan 0.000 0.498 144 G N 2.816 111.390 108.800 -0.377 0.000 2.212 144 G HA2 -0.282 3.679 3.960 0.001 0.000 0.266 144 G HA3 -0.282 3.679 3.960 0.001 0.000 0.266 144 G C -0.359 174.220 174.900 -0.535 0.000 0.978 144 G CA 0.006 44.537 45.100 -0.949 0.000 0.632 144 G HN 0.573 nan 8.290 nan 0.000 0.537 145 W N 2.337 123.316 121.300 -0.536 0.000 2.365 145 W HA 0.593 5.254 4.660 0.001 0.000 0.316 145 W C -1.657 174.799 176.519 -0.104 0.000 1.164 145 W CA -2.572 54.559 57.345 -0.356 0.000 1.204 145 W CB 0.536 29.660 29.460 -0.558 0.000 1.213 145 W HN -0.017 nan 8.180 nan 0.000 0.539 146 P HA 0.159 nan 4.420 nan 0.000 0.275 146 P C -0.201 177.207 177.300 0.181 0.000 1.227 146 P CA -0.104 63.067 63.100 0.118 0.000 0.781 146 P CB 0.859 32.591 31.700 0.054 0.000 0.906 147 I N 1.532 122.129 120.570 0.046 0.000 2.668 147 I HA 0.109 4.280 4.170 0.001 0.000 0.285 147 I C 1.659 177.594 176.117 -0.303 0.000 1.168 147 I CA 0.956 62.158 61.300 -0.162 0.000 1.424 147 I CB -0.821 37.096 38.000 -0.138 0.000 1.377 147 I HN 0.730 nan 8.210 nan 0.000 0.560 148 G N 3.848 112.242 108.800 -0.677 0.000 2.160 148 G HA2 -0.099 3.861 3.960 0.001 0.000 0.251 148 G HA3 -0.099 3.861 3.960 0.001 0.000 0.251 148 G C 0.225 174.934 174.900 -0.320 0.000 1.008 148 G CA 0.054 44.826 45.100 -0.548 0.000 0.724 148 G HN 1.218 nan 8.290 nan 0.000 0.514 149 G N -1.726 106.938 108.800 -0.227 0.000 2.782 149 G HA2 0.817 4.777 3.960 0.001 0.000 0.304 149 G HA3 0.817 4.777 3.960 0.001 0.000 0.304 149 G C -1.355 173.430 174.900 -0.191 0.000 1.315 149 G CA -0.949 44.100 45.100 -0.083 0.000 0.791 149 G HN 0.565 nan 8.290 nan 0.000 0.519 150 F N 0.682 120.714 119.950 0.137 0.000 2.601 150 F HA 0.588 5.115 4.527 0.001 0.000 0.309 150 F C -1.871 173.771 175.800 -0.264 0.000 1.089 150 F CA -1.351 56.557 58.000 -0.154 0.000 0.940 150 F CB 2.454 41.476 39.000 0.037 0.000 1.273 150 F HN 0.316 nan 8.300 nan 0.000 0.450 151 P HA 0.268 nan 4.420 nan 0.000 0.289 151 P C -0.064 177.294 177.300 0.096 0.000 1.299 151 P CA -0.339 62.633 63.100 -0.212 0.000 0.766 151 P CB 0.429 31.835 31.700 -0.491 0.000 1.226 152 G N 0.338 109.260 108.800 0.202 0.000 2.559 152 G HA2 0.234 4.194 3.960 0.001 0.000 0.235 152 G HA3 0.234 4.194 3.960 0.001 0.000 0.235 152 G C -2.284 172.820 174.900 0.340 0.000 1.266 152 G CA -0.520 44.719 45.100 0.232 0.000 0.847 152 G HN 0.371 nan 8.290 nan 0.000 0.583 153 P HA 0.028 nan 4.420 nan 0.000 0.269 153 P C 0.197 177.618 177.300 0.202 0.000 1.217 153 P CA -0.009 63.111 63.100 0.033 0.000 0.783 153 P CB 0.409 32.059 31.700 -0.082 0.000 0.898 154 Q N 0.269 120.153 119.800 0.140 0.000 2.369 154 Q HA 0.280 4.621 4.340 0.001 0.000 0.295 154 Q C 1.129 177.177 176.000 0.081 0.000 1.075 154 Q CA 1.324 57.297 55.803 0.284 0.000 0.941 154 Q CB -0.058 28.783 28.738 0.172 0.000 1.260 154 Q HN 0.822 nan 8.270 nan 0.000 0.417 155 G N 1.652 110.470 108.800 0.030 0.000 4.278 155 G HA2 -0.135 3.825 3.960 0.001 0.000 0.160 155 G HA3 -0.135 3.825 3.960 0.001 0.000 0.160 155 G C -1.763 173.043 174.900 -0.156 0.000 2.002 155 G CA -0.030 45.026 45.100 -0.075 0.000 1.013 155 G HN 0.613 nan 8.290 nan 0.000 0.315 156 P HA 0.245 nan 4.420 nan 0.000 0.249 156 P C 0.711 177.780 177.300 -0.385 0.000 1.229 156 P CA 0.602 63.456 63.100 -0.410 0.000 0.788 156 P CB -0.134 31.258 31.700 -0.514 0.000 1.072 157 Y N -1.597 118.703 120.300 0.001 0.000 2.347 157 Y HA 0.045 4.596 4.550 0.001 0.000 0.294 157 Y C 1.358 177.193 175.900 -0.109 0.000 1.117 157 Y CA -0.545 57.509 58.100 -0.077 0.000 1.184 157 Y CB -0.976 37.454 38.460 -0.050 0.000 1.047 157 Y HN -0.189 nan 8.280 nan 0.000 0.546 158 Y N 1.341 121.636 120.300 -0.008 0.000 2.804 158 Y HA -0.031 4.519 4.550 0.001 0.000 0.338 158 Y C 0.799 176.650 175.900 -0.081 0.000 1.252 158 Y CA -0.616 57.446 58.100 -0.063 0.000 1.576 158 Y CB -0.216 38.228 38.460 -0.026 0.000 1.223 158 Y HN 0.386 nan 8.280 nan 0.000 0.536 159 C N 4.020 122.939 119.300 -0.634 0.000 4.184 159 C HA -0.219 4.242 4.460 0.001 0.000 0.295 159 C C 1.313 176.180 174.990 -0.206 0.000 1.477 159 C CA 0.566 59.315 59.018 -0.450 0.000 2.037 159 C CB -2.445 24.963 27.740 -0.554 0.000 1.282 159 C HN 1.243 nan 8.230 nan 0.000 0.783 160 G N -0.357 108.340 108.800 -0.172 0.000 2.562 160 G HA2 0.658 4.618 3.960 0.001 0.000 0.275 160 G HA3 0.658 4.618 3.960 0.001 0.000 0.275 160 G C -0.431 174.429 174.900 -0.068 0.000 1.196 160 G CA -0.061 44.975 45.100 -0.107 0.000 0.908 160 G HN 1.110 nan 8.290 nan 0.000 0.524 161 I N -2.770 117.771 120.570 -0.048 0.000 2.828 161 I HA 0.926 5.097 4.170 0.001 0.000 0.302 161 I C 0.142 176.241 176.117 -0.030 0.000 1.101 161 I CA -0.811 60.479 61.300 -0.018 0.000 1.031 161 I CB 2.322 40.323 38.000 0.001 0.000 1.231 161 I HN 1.319 nan 8.210 nan 0.000 0.427 162 G N 2.213 111.003 108.800 -0.016 0.000 2.525 162 G HA2 0.274 4.235 3.960 0.001 0.000 0.685 162 G HA3 0.274 4.235 3.960 0.001 0.000 0.685 162 G C 0.048 174.937 174.900 -0.019 0.000 1.285 162 G CA -0.245 44.849 45.100 -0.010 0.000 0.849 162 G HN 1.358 nan 8.290 nan 0.000 0.653 163 A N -0.094 122.741 122.820 0.025 0.000 2.015 163 A HA 0.156 4.476 4.320 0.001 0.000 0.219 163 A C 1.955 179.604 177.584 0.108 0.000 1.163 163 A CA 2.403 54.482 52.037 0.070 0.000 0.646 163 A CB -0.337 18.721 19.000 0.097 0.000 0.806 163 A HN 1.151 nan 8.150 nan 0.000 0.448 164 E N 0.178 120.428 120.200 0.083 0.000 2.478 164 E HA 0.050 4.400 4.350 0.001 0.000 0.194 164 E C 1.350 177.989 176.600 0.066 0.000 1.045 164 E CA 0.889 57.394 56.400 0.174 0.000 0.868 164 E CB -0.069 29.722 29.700 0.151 0.000 0.885 164 E HN 0.661 nan 8.360 nan 0.000 0.505 165 K N -0.067 120.234 120.400 -0.165 0.000 2.350 165 K HA 0.211 4.532 4.320 0.001 0.000 0.196 165 K C 0.452 176.726 176.600 -0.542 0.000 1.084 165 K CA 0.452 56.642 56.287 -0.161 0.000 0.967 165 K CB 0.729 33.160 32.500 -0.115 0.000 0.950 165 K HN 0.005 nan 8.250 nan 0.000 0.512 166 S N 1.205 116.511 115.700 -0.657 0.000 2.669 166 S HA 0.475 4.945 4.470 0.001 0.000 0.315 166 S C -1.317 173.105 174.600 -0.296 0.000 1.106 166 S CA -0.845 57.117 58.200 -0.395 0.000 1.107 166 S CB 0.118 63.286 63.200 -0.052 0.000 0.990 166 S HN 0.055 nan 8.310 nan 0.000 0.471 167 F N 3.048 123.205 119.950 0.345 0.000 2.375 167 F HA 0.673 5.200 4.527 0.001 0.000 0.361 167 F C 1.322 177.369 175.800 0.412 0.000 1.117 167 F CA -0.562 57.620 58.000 0.302 0.000 1.037 167 F CB 1.415 40.529 39.000 0.191 0.000 1.192 167 F HN 0.832 nan 8.300 nan 0.000 0.452 168 G N 2.156 111.161 108.800 0.342 0.000 2.148 168 G HA2 -0.270 3.691 3.960 0.001 0.000 0.203 168 G HA3 -0.270 3.691 3.960 0.001 0.000 0.203 168 G C 1.364 176.107 174.900 -0.262 0.000 0.993 168 G CA 0.112 45.253 45.100 0.069 0.000 0.661 168 G HN 0.641 nan 8.290 nan 0.000 0.518 169 R N 0.287 120.666 120.500 -0.202 0.000 2.105 169 R HA -0.122 4.219 4.340 0.001 0.000 0.239 169 R C 2.057 178.202 176.300 -0.258 0.000 1.135 169 R CA 2.046 57.910 56.100 -0.394 0.000 0.967 169 R CB -0.323 29.931 30.300 -0.077 0.000 0.861 169 R HN 0.389 nan 8.270 nan 0.000 0.442 170 D N 0.457 120.778 120.400 -0.130 0.000 2.204 170 D HA -0.240 4.401 4.640 0.001 0.000 0.189 170 D C 1.766 178.000 176.300 -0.109 0.000 1.006 170 D CA 1.876 55.825 54.000 -0.085 0.000 0.855 170 D CB -0.215 40.556 40.800 -0.047 0.000 0.946 170 D HN 0.292 nan 8.370 nan 0.000 0.448 171 I N -0.238 120.242 120.570 -0.151 0.000 2.202 171 I HA -0.229 3.941 4.170 0.001 0.000 0.242 171 I C 2.428 178.462 176.117 -0.138 0.000 1.091 171 I CA 0.525 61.746 61.300 -0.132 0.000 1.368 171 I CB -0.132 37.784 38.000 -0.140 0.000 1.058 171 I HN -0.065 nan 8.210 nan 0.000 0.410 172 V N 0.600 120.342 119.914 -0.288 0.000 2.295 172 V HA -0.308 3.813 4.120 0.001 0.000 0.246 172 V C 2.044 178.114 176.094 -0.041 0.000 1.049 172 V CA 2.039 64.195 62.300 -0.240 0.000 1.024 172 V CB -0.640 30.800 31.823 -0.639 0.000 0.648 172 V HN 0.398 nan 8.190 nan 0.000 0.447 173 D N 0.050 120.416 120.400 -0.058 0.000 2.178 173 D HA -0.061 4.580 4.640 0.001 0.000 0.202 173 D C 2.215 178.536 176.300 0.035 0.000 0.974 173 D CA 1.463 55.488 54.000 0.041 0.000 0.841 173 D CB -0.247 40.554 40.800 0.001 0.000 0.953 173 D HN 0.421 nan 8.370 nan 0.000 0.478 174 A N 0.440 123.260 122.820 -0.001 0.000 1.877 174 A HA -0.234 4.087 4.320 0.001 0.000 0.216 174 A C 2.110 179.698 177.584 0.007 0.000 1.186 174 A CA 1.652 53.683 52.037 -0.009 0.000 0.620 174 A CB -0.913 18.083 19.000 -0.007 0.000 0.822 174 A HN 0.382 nan 8.150 nan 0.000 0.443 175 H N -2.323 116.706 119.070 -0.068 0.000 2.353 175 H HA -0.179 4.378 4.556 0.001 0.000 0.300 175 H C 1.958 177.248 175.328 -0.064 0.000 1.090 175 H CA 1.925 57.907 56.048 -0.109 0.000 1.327 175 H CB -0.379 29.277 29.762 -0.177 0.000 1.383 175 H HN 0.678 nan 8.280 nan 0.000 0.508 176 Y N 1.625 121.830 120.300 -0.158 0.000 2.053 176 Y HA -0.295 4.256 4.550 0.001 0.000 0.277 176 Y C 2.765 178.551 175.900 -0.190 0.000 1.159 176 Y CA 1.616 59.612 58.100 -0.173 0.000 1.125 176 Y CB 0.093 38.522 38.460 -0.051 0.000 0.969 176 Y HN 0.190 nan 8.280 nan 0.000 0.492 177 K N -0.087 120.296 120.400 -0.027 0.000 2.057 177 K HA -0.197 4.123 4.320 0.001 0.000 0.207 177 K C 2.272 178.807 176.600 -0.107 0.000 1.049 177 K CA 0.978 57.197 56.287 -0.112 0.000 0.931 177 K CB -0.378 32.048 32.500 -0.124 0.000 0.714 177 K HN 0.380 nan 8.250 nan 0.000 0.440 178 A N 1.249 123.968 122.820 -0.168 0.000 1.908 178 A HA -0.219 4.102 4.320 0.001 0.000 0.218 178 A C 2.479 179.952 177.584 -0.185 0.000 1.181 178 A CA 1.691 53.589 52.037 -0.230 0.000 0.627 178 A CB -1.062 17.751 19.000 -0.311 0.000 0.818 178 A HN 0.422 nan 8.150 nan 0.000 0.445 179 C N -1.001 118.126 119.300 -0.288 0.000 2.425 179 C HA -0.019 4.441 4.460 0.001 0.000 0.277 179 C C 2.650 177.573 174.990 -0.112 0.000 1.280 179 C CA 0.963 59.810 59.018 -0.284 0.000 1.744 179 C CB -1.466 25.984 27.740 -0.483 0.000 1.989 179 C HN 0.631 nan 8.230 nan 0.000 0.491 180 L N -0.669 120.526 121.223 -0.047 0.000 2.056 180 L HA -0.171 4.170 4.340 0.001 0.000 0.207 180 L C 2.476 179.354 176.870 0.013 0.000 1.078 180 L CA 1.787 56.621 54.840 -0.010 0.000 0.749 180 L CB -0.753 41.289 42.059 -0.029 0.000 0.901 180 L HN 0.440 nan 8.230 nan 0.000 0.433 181 Y N 0.596 120.834 120.300 -0.104 0.000 2.200 181 Y HA -0.240 4.310 4.550 0.001 0.000 0.290 181 Y C 2.433 178.299 175.900 -0.057 0.000 1.137 181 Y CA 1.380 59.428 58.100 -0.088 0.000 1.163 181 Y CB -0.116 38.275 38.460 -0.116 0.000 0.988 181 Y HN 0.094 nan 8.280 nan 0.000 0.518 182 A N -0.179 122.692 122.820 0.085 0.000 2.015 182 A HA 0.163 4.484 4.320 0.001 0.000 0.219 182 A C 1.956 179.607 177.584 0.112 0.000 1.163 182 A CA 1.408 53.483 52.037 0.064 0.000 0.646 182 A CB -1.252 17.766 19.000 0.030 0.000 0.806 182 A HN 1.068 nan 8.150 nan 0.000 0.448 183 G N -1.741 107.098 108.800 0.065 0.000 2.154 183 G HA2 -0.124 3.837 3.960 0.001 0.000 0.186 183 G HA3 -0.124 3.837 3.960 0.001 0.000 0.186 183 G C -0.027 174.978 174.900 0.175 0.000 1.000 183 G CA -0.072 45.096 45.100 0.113 0.000 0.664 183 G HN 0.315 nan 8.290 nan 0.000 0.513 184 I N 1.067 121.674 120.570 0.061 0.000 2.529 184 I HA 0.158 4.329 4.170 0.001 0.000 0.284 184 I C 0.675 176.795 176.117 0.004 0.000 1.082 184 I CA -0.414 60.879 61.300 -0.012 0.000 1.406 184 I CB 1.001 38.891 38.000 -0.183 0.000 1.405 184 I HN 0.142 nan 8.210 nan 0.000 0.548 185 N N 6.411 125.120 118.700 0.015 0.000 3.124 185 N HA 0.154 4.895 4.740 0.001 0.000 0.284 185 N C -0.407 175.108 175.510 0.008 0.000 1.209 185 N CA -0.139 52.912 53.050 0.002 0.000 1.149 185 N CB -0.176 38.297 38.487 -0.024 0.000 1.434 185 N HN 0.576 nan 8.380 nan 0.000 0.529 186 I N 1.690 122.275 120.570 0.025 0.000 2.379 186 I HA 0.063 4.234 4.170 0.001 0.000 0.290 186 I C 0.929 177.097 176.117 0.086 0.000 1.063 186 I CA 0.019 61.348 61.300 0.049 0.000 1.351 186 I CB 0.610 38.613 38.000 0.005 0.000 1.410 186 I HN 0.446 nan 8.210 nan 0.000 0.505 187 S N 5.071 120.803 115.700 0.053 0.000 2.501 187 S HA 0.495 4.965 4.470 0.001 0.000 0.220 187 S C 0.708 175.350 174.600 0.069 0.000 0.997 187 S CA 0.151 58.385 58.200 0.056 0.000 0.919 187 S CB 0.231 63.441 63.200 0.017 0.000 0.778 187 S HN 0.950 nan 8.310 nan 0.000 0.523 188 G N 0.930 109.713 108.800 -0.029 0.000 2.324 188 G HA2 0.430 4.390 3.960 0.001 0.000 0.293 188 G HA3 0.430 4.390 3.960 0.001 0.000 0.293 188 G C -1.751 173.002 174.900 -0.246 0.000 1.297 188 G CA -0.534 44.490 45.100 -0.126 0.000 0.853 188 G HN 0.753 nan 8.290 nan 0.000 0.535 189 I N -2.028 118.436 120.570 -0.178 0.000 3.095 189 I HA 0.941 5.111 4.170 0.001 0.000 0.310 189 I C -1.077 175.082 176.117 0.070 0.000 1.196 189 I CA -1.356 59.918 61.300 -0.043 0.000 0.985 189 I CB 2.691 40.637 38.000 -0.091 0.000 1.250 189 I HN 1.004 nan 8.210 nan 0.000 0.446 190 N N 0.859 119.640 118.700 0.134 0.000 2.859 190 N HA 0.579 5.320 4.740 0.001 0.000 0.250 190 N C -0.892 174.682 175.510 0.107 0.000 1.341 190 N CA -0.931 52.167 53.050 0.079 0.000 0.881 190 N CB 1.566 40.014 38.487 -0.065 0.000 1.516 190 N HN 0.953 nan 8.380 nan 0.000 0.503 191 G N -0.011 108.698 108.800 -0.152 0.000 2.403 191 G HA2 0.331 4.292 3.960 0.001 0.000 0.259 191 G HA3 0.331 4.292 3.960 0.001 0.000 0.259 191 G C -0.396 174.201 174.900 -0.505 0.000 1.244 191 G CA -0.221 44.418 45.100 -0.768 0.000 0.849 191 G HN 0.517 nan 8.290 nan 0.000 0.532 192 E N 0.749 120.672 120.200 -0.463 0.000 2.504 192 E HA 0.218 4.569 4.350 0.001 0.000 0.253 192 E C 1.691 178.305 176.600 0.023 0.000 1.151 192 E CA -0.779 55.554 56.400 -0.112 0.000 0.972 192 E CB 1.481 31.114 29.700 -0.112 0.000 1.247 192 E HN 0.115 nan 8.360 nan 0.000 0.519 193 V N 0.499 120.500 119.914 0.146 0.000 2.358 193 V HA -0.121 4.000 4.120 0.001 0.000 0.246 193 V C 1.573 177.798 176.094 0.219 0.000 1.047 193 V CA 1.204 63.623 62.300 0.198 0.000 1.035 193 V CB -0.234 31.664 31.823 0.125 0.000 0.658 193 V HN 0.535 nan 8.190 nan 0.000 0.452 194 M N 2.833 122.511 119.600 0.130 0.000 2.200 194 M HA 0.268 4.749 4.480 0.001 0.000 0.355 194 M C -2.405 173.877 176.300 -0.030 0.000 1.283 194 M CA -1.755 53.635 55.300 0.150 0.000 1.124 194 M CB 1.299 33.973 32.600 0.124 0.000 1.625 194 M HN -0.021 nan 8.290 nan 0.000 0.463 195 P HA 0.099 nan 4.420 nan 0.000 0.267 195 P C 0.426 177.796 177.300 0.116 0.000 1.205 195 P CA 0.926 63.869 63.100 -0.262 0.000 0.765 195 P CB 0.500 31.805 31.700 -0.660 0.000 0.828 196 G N 1.523 110.392 108.800 0.114 0.000 2.157 196 G HA2 -0.253 3.708 3.960 0.001 0.000 0.248 196 G HA3 -0.253 3.708 3.960 0.001 0.000 0.248 196 G C 0.033 174.897 174.900 -0.060 0.000 0.979 196 G CA -0.002 45.169 45.100 0.117 0.000 0.650 196 G HN 0.705 nan 8.290 nan 0.000 0.529 197 Q N -0.707 118.933 119.800 -0.267 0.000 2.282 197 Q HA 0.629 4.969 4.340 0.001 0.000 0.260 197 Q C -0.648 175.007 176.000 -0.574 0.000 0.964 197 Q CA -0.978 54.628 55.803 -0.328 0.000 0.880 197 Q CB 1.043 29.637 28.738 -0.239 0.000 1.286 197 Q HN 0.342 nan 8.270 nan 0.000 0.445 198 W N 1.171 122.113 121.300 -0.597 0.000 3.040 198 W HA 0.513 5.174 4.660 0.001 0.000 0.344 198 W C -0.783 175.376 176.519 -0.600 0.000 1.201 198 W CA -0.549 56.462 57.345 -0.556 0.000 1.119 198 W CB 1.567 30.735 29.460 -0.488 0.000 1.478 198 W HN 0.557 nan 8.180 nan 0.000 0.586 199 E N 1.060 121.313 120.200 0.088 0.000 2.343 199 E HA 0.511 4.862 4.350 0.001 0.000 0.278 199 E C -1.767 174.988 176.600 0.257 0.000 0.910 199 E CA -0.702 55.740 56.400 0.071 0.000 0.757 199 E CB 1.856 31.544 29.700 -0.019 0.000 1.218 199 E HN 0.284 nan 8.360 nan 0.000 0.435 200 F N 0.450 120.502 119.950 0.170 0.000 2.603 200 F HA 0.639 5.167 4.527 0.001 0.000 0.317 200 F C -1.139 174.667 175.800 0.010 0.000 1.066 200 F CA -0.948 57.084 58.000 0.054 0.000 0.941 200 F CB 1.333 40.382 39.000 0.081 0.000 1.291 200 F HN 0.215 nan 8.300 nan 0.000 0.472 201 Q N 1.424 121.325 119.800 0.167 0.000 2.316 201 Q HA 0.628 4.968 4.340 0.001 0.000 0.264 201 Q C -1.226 174.865 176.000 0.151 0.000 0.987 201 Q CA -0.877 54.968 55.803 0.069 0.000 0.852 201 Q CB 2.491 31.244 28.738 0.024 0.000 1.287 201 Q HN 0.654 nan 8.270 nan 0.000 0.448 202 V N 2.914 122.891 119.914 0.106 0.000 2.334 202 V HA 0.499 4.619 4.120 0.001 0.000 0.267 202 V C 0.721 176.820 176.094 0.009 0.000 1.040 202 V CA -0.426 61.920 62.300 0.078 0.000 0.866 202 V CB 0.570 32.440 31.823 0.079 0.000 1.019 202 V HN 0.872 nan 8.190 nan 0.000 0.468 203 G N 6.295 115.087 108.800 -0.012 0.000 2.611 203 G HA2 0.375 4.335 3.960 0.001 0.000 0.273 203 G HA3 0.375 4.335 3.960 0.001 0.000 0.273 203 G C -2.633 172.198 174.900 -0.115 0.000 1.305 203 G CA -1.237 43.827 45.100 -0.059 0.000 1.010 203 G HN 0.557 nan 8.290 nan 0.000 0.509 204 P HA 0.222 nan 4.420 nan 0.000 0.265 204 P C -0.662 176.404 177.300 -0.391 0.000 1.222 204 P CA 0.232 63.134 63.100 -0.330 0.000 0.767 204 P CB 0.965 32.324 31.700 -0.569 0.000 0.801 205 S N 1.874 117.448 115.700 -0.209 0.000 2.500 205 S HA 0.447 4.918 4.470 0.001 0.000 0.301 205 S C -0.253 174.329 174.600 -0.030 0.000 1.092 205 S CA -0.808 57.311 58.200 -0.135 0.000 1.030 205 S CB 1.500 64.684 63.200 -0.027 0.000 1.031 205 S HN 0.374 nan 8.310 nan 0.000 0.483 206 V N 2.752 122.645 119.914 -0.035 0.000 2.498 206 V HA 0.777 4.898 4.120 0.001 0.000 0.279 206 V C 0.980 177.081 176.094 0.011 0.000 1.048 206 V CA 0.791 63.148 62.300 0.096 0.000 0.967 206 V CB -0.034 31.876 31.823 0.145 0.000 0.988 206 V HN 1.214 nan 8.190 nan 0.000 0.473 207 G N 5.105 113.884 108.800 -0.035 0.000 2.698 207 G HA2 -0.404 3.556 3.960 0.001 0.000 0.337 207 G HA3 -0.404 3.556 3.960 0.001 0.000 0.337 207 G C 0.704 175.070 174.900 -0.890 0.000 1.286 207 G CA 1.151 45.785 45.100 -0.778 0.000 1.000 207 G HN 1.381 nan 8.290 nan 0.000 0.547 208 I N 2.261 122.455 120.570 -0.627 0.000 2.454 208 I HA -0.037 4.134 4.170 0.001 0.000 0.254 208 I C 2.976 179.104 176.117 0.018 0.000 1.156 208 I CA 2.448 63.641 61.300 -0.179 0.000 1.433 208 I CB -0.334 37.710 38.000 0.074 0.000 1.082 208 I HN 0.705 nan 8.210 nan 0.000 0.432 209 S N -1.754 113.941 115.700 -0.009 0.000 2.489 209 S HA -0.103 4.367 4.470 0.001 0.000 0.228 209 S C 2.142 176.784 174.600 0.069 0.000 0.995 209 S CA 0.982 59.227 58.200 0.076 0.000 0.934 209 S CB -0.702 62.532 63.200 0.056 0.000 0.771 209 S HN 0.473 nan 8.310 nan 0.000 0.522 210 S N 1.830 117.532 115.700 0.003 0.000 2.348 210 S HA 0.013 4.484 4.470 0.001 0.000 0.221 210 S C 2.080 176.642 174.600 -0.064 0.000 1.033 210 S CA 1.557 59.745 58.200 -0.021 0.000 1.010 210 S CB -1.324 61.853 63.200 -0.039 0.000 0.891 210 S HN 0.721 nan 8.310 nan 0.000 0.442 211 G N 0.876 109.637 108.800 -0.064 0.000 2.418 211 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 211 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 211 G C 1.188 176.020 174.900 -0.113 0.000 1.158 211 G CA 1.127 46.079 45.100 -0.245 0.000 0.771 211 G HN 0.517 nan 8.290 nan 0.000 0.545 212 D N 0.232 120.768 120.400 0.228 0.000 2.123 212 D HA -0.083 4.558 4.640 0.001 0.000 0.196 212 D C 2.604 179.024 176.300 0.200 0.000 0.992 212 D CA 0.935 55.136 54.000 0.335 0.000 0.833 212 D CB -0.224 40.806 40.800 0.383 0.000 0.954 212 D HN 0.379 nan 8.370 nan 0.000 0.455 213 Q N -0.150 119.718 119.800 0.113 0.000 2.123 213 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 213 Q C 2.303 178.260 176.000 -0.072 0.000 0.966 213 Q CA 0.485 56.282 55.803 -0.011 0.000 0.845 213 Q CB 0.253 29.011 28.738 0.034 0.000 0.907 213 Q HN 0.126 nan 8.270 nan 0.000 0.439 214 V N -0.531 119.326 119.914 -0.095 0.000 2.295 214 V HA -0.252 3.868 4.120 0.001 0.000 0.246 214 V C 1.586 177.570 176.094 -0.184 0.000 1.049 214 V CA 1.750 63.953 62.300 -0.161 0.000 1.024 214 V CB -0.575 31.052 31.823 -0.327 0.000 0.648 214 V HN 0.492 nan 8.190 nan 0.000 0.447 215 W N -0.328 120.876 121.300 -0.159 0.000 2.338 215 W HA -0.168 4.492 4.660 0.001 0.000 0.304 215 W C 2.420 178.903 176.519 -0.060 0.000 1.212 215 W CA 1.329 58.594 57.345 -0.132 0.000 1.264 215 W CB -0.532 28.845 29.460 -0.138 0.000 1.142 215 W HN 0.015 nan 8.180 nan 0.000 0.512 216 V N 0.370 120.360 119.914 0.126 0.000 2.358 216 V HA -0.281 3.839 4.120 0.001 0.000 0.246 216 V C 2.316 178.413 176.094 0.006 0.000 1.047 216 V CA 1.829 64.125 62.300 -0.007 0.000 1.035 216 V CB -1.544 30.075 31.823 -0.341 0.000 0.658 216 V HN 0.243 nan 8.190 nan 0.000 0.452 217 A N 0.020 122.805 122.820 -0.059 0.000 1.940 217 A HA -0.262 4.058 4.320 0.001 0.000 0.219 217 A C 2.395 180.042 177.584 0.105 0.000 1.176 217 A CA 2.028 54.039 52.037 -0.043 0.000 0.631 217 A CB -0.493 18.468 19.000 -0.066 0.000 0.814 217 A HN 0.515 nan 8.150 nan 0.000 0.446 218 R N -2.483 118.090 120.500 0.120 0.000 2.075 218 R HA -0.101 4.240 4.340 0.001 0.000 0.232 218 R C 2.164 178.558 176.300 0.157 0.000 1.126 218 R CA 1.516 57.683 56.100 0.113 0.000 0.963 218 R CB -0.476 29.796 30.300 -0.046 0.000 0.858 218 R HN 0.706 nan 8.270 nan 0.000 0.435 219 Y N 1.446 121.797 120.300 0.085 0.000 2.128 219 Y HA -0.204 4.346 4.550 0.001 0.000 0.284 219 Y C 1.931 177.890 175.900 0.099 0.000 1.154 219 Y CA 1.559 59.705 58.100 0.076 0.000 1.149 219 Y CB -0.144 38.359 38.460 0.071 0.000 0.976 219 Y HN -0.054 nan 8.280 nan 0.000 0.505 220 I N -0.686 120.028 120.570 0.240 0.000 2.286 220 I HA -0.272 3.899 4.170 0.001 0.000 0.248 220 I C 2.265 178.497 176.117 0.192 0.000 1.115 220 I CA 1.041 62.507 61.300 0.277 0.000 1.392 220 I CB -0.425 37.688 38.000 0.189 0.000 1.065 220 I HN 0.309 nan 8.210 nan 0.000 0.418 221 L N 1.022 122.278 121.223 0.054 0.000 1.994 221 L HA -0.240 4.101 4.340 0.001 0.000 0.208 221 L C 2.438 179.201 176.870 -0.178 0.000 1.071 221 L CA 2.005 56.705 54.840 -0.233 0.000 0.745 221 L CB -0.609 41.126 42.059 -0.540 0.000 0.892 221 L HN 0.201 nan 8.230 nan 0.000 0.431 222 E N -1.274 118.838 120.200 -0.147 0.000 2.150 222 E HA -0.183 4.167 4.350 0.001 0.000 0.193 222 E C 2.180 178.633 176.600 -0.246 0.000 0.985 222 E CA 0.418 56.716 56.400 -0.170 0.000 0.814 222 E CB 0.052 29.688 29.700 -0.106 0.000 0.752 222 E HN 0.333 nan 8.360 nan 0.000 0.466 223 R N 0.180 120.471 120.500 -0.349 0.000 2.120 223 R HA -0.100 4.240 4.340 0.001 0.000 0.234 223 R C 2.252 178.369 176.300 -0.305 0.000 1.123 223 R CA 0.889 56.710 56.100 -0.465 0.000 0.975 223 R CB -0.337 29.488 30.300 -0.791 0.000 0.866 223 R HN 0.374 nan 8.270 nan 0.000 0.446 224 I N 0.506 121.013 120.570 -0.105 0.000 2.333 224 I HA -0.205 3.966 4.170 0.001 0.000 0.246 224 I C 2.421 178.490 176.117 -0.079 0.000 1.106 224 I CA 1.528 62.818 61.300 -0.016 0.000 1.411 224 I CB -0.491 37.555 38.000 0.076 0.000 1.082 224 I HN 0.231 nan 8.210 nan 0.000 0.420 225 T N -1.662 112.824 114.554 -0.114 0.000 2.788 225 T HA -0.254 4.097 4.350 0.001 0.000 0.268 225 T C 1.704 176.337 174.700 -0.112 0.000 1.044 225 T CA 1.455 63.489 62.100 -0.111 0.000 1.139 225 T CB -0.481 68.309 68.868 -0.128 0.000 0.867 225 T HN 0.402 nan 8.240 nan 0.000 0.454 226 E N 0.971 121.085 120.200 -0.143 0.000 2.070 226 E HA -0.149 4.201 4.350 0.001 0.000 0.197 226 E C 2.178 178.705 176.600 -0.120 0.000 1.004 226 E CA 1.469 57.784 56.400 -0.143 0.000 0.805 226 E CB -0.358 29.229 29.700 -0.189 0.000 0.744 226 E HN 0.651 nan 8.360 nan 0.000 0.451 227 I N 0.755 121.250 120.570 -0.125 0.000 2.286 227 I HA -0.255 3.916 4.170 0.001 0.000 0.248 227 I C 2.420 178.500 176.117 -0.061 0.000 1.115 227 I CA 1.112 62.359 61.300 -0.089 0.000 1.392 227 I CB -0.232 37.727 38.000 -0.068 0.000 1.065 227 I HN 0.168 nan 8.210 nan 0.000 0.418 228 A N 0.175 122.960 122.820 -0.059 0.000 2.167 228 A HA 0.209 4.529 4.320 0.001 0.000 0.214 228 A C 1.850 179.407 177.584 -0.045 0.000 1.151 228 A CA 0.875 52.885 52.037 -0.045 0.000 0.735 228 A CB -0.650 18.324 19.000 -0.043 0.000 0.802 228 A HN 0.588 nan 8.150 nan 0.000 0.467 229 G N -1.556 107.210 108.800 -0.057 0.000 2.160 229 G HA2 -0.130 3.830 3.960 0.001 0.000 0.244 229 G HA3 -0.130 3.830 3.960 0.001 0.000 0.244 229 G C -0.010 174.858 174.900 -0.054 0.000 1.022 229 G CA 0.277 45.345 45.100 -0.053 0.000 0.741 229 G HN 0.857 nan 8.290 nan 0.000 0.508 230 V N -0.679 119.197 119.914 -0.063 0.000 2.960 230 V HA 0.759 4.879 4.120 0.001 0.000 0.315 230 V C 0.449 176.493 176.094 -0.083 0.000 1.087 230 V CA -0.858 61.402 62.300 -0.066 0.000 0.982 230 V CB 2.287 34.076 31.823 -0.056 0.000 1.039 230 V HN 0.262 nan 8.190 nan 0.000 0.437 231 V N 2.975 122.834 119.914 -0.091 0.000 2.630 231 V HA 0.569 4.690 4.120 0.001 0.000 0.305 231 V C -0.406 175.608 176.094 -0.133 0.000 1.046 231 V CA -0.555 61.681 62.300 -0.107 0.000 0.934 231 V CB 1.959 33.724 31.823 -0.098 0.000 1.003 231 V HN 0.672 nan 8.190 nan 0.000 0.451 232 V N 1.402 121.215 119.914 -0.169 0.000 2.581 232 V HA 0.781 4.901 4.120 0.001 0.000 0.303 232 V C -0.005 175.899 176.094 -0.316 0.000 1.041 232 V CA -0.489 61.652 62.300 -0.266 0.000 0.907 232 V CB 1.422 32.989 31.823 -0.428 0.000 0.994 232 V HN 0.926 nan 8.190 nan 0.000 0.442 233 T N 0.682 115.024 114.554 -0.354 0.000 2.885 233 T HA 0.690 5.041 4.350 0.001 0.000 0.285 233 T C -0.328 174.092 174.700 -0.465 0.000 1.019 233 T CA -0.252 61.669 62.100 -0.300 0.000 1.010 233 T CB 1.687 70.457 68.868 -0.163 0.000 1.022 233 T HN 0.410 nan 8.240 nan 0.000 0.466 234 F N 0.108 120.053 119.950 -0.009 0.000 2.684 234 F HA 0.253 4.781 4.527 0.001 0.000 0.298 234 F C 1.198 176.985 175.800 -0.021 0.000 1.120 234 F CA -0.883 57.109 58.000 -0.013 0.000 1.332 234 F CB 0.377 39.356 39.000 -0.035 0.000 0.986 234 F HN 0.598 nan 8.300 nan 0.000 0.524 235 D N 3.427 123.870 120.400 0.071 0.000 2.425 235 D HA 0.002 4.642 4.640 0.001 0.000 0.247 235 D C -1.526 174.791 176.300 0.028 0.000 1.147 235 D CA -1.226 52.800 54.000 0.044 0.000 0.879 235 D CB 1.679 42.480 40.800 0.003 0.000 1.179 235 D HN 0.039 nan 8.370 nan 0.000 0.456 236 P HA -0.068 nan 4.420 nan 0.000 0.226 236 P C 0.112 177.427 177.300 0.025 0.000 1.153 236 P CA 0.959 64.081 63.100 0.036 0.000 0.777 236 P CB 0.309 32.039 31.700 0.051 0.000 0.794 237 K N -0.032 120.378 120.400 0.017 0.000 3.050 237 K HA 0.250 4.570 4.320 0.001 0.000 0.185 237 K C -2.147 174.447 176.600 -0.010 0.000 1.147 237 K CA -1.524 54.771 56.287 0.014 0.000 0.916 237 K CB 0.609 33.136 32.500 0.044 0.000 1.119 237 K HN -0.200 nan 8.250 nan 0.000 0.605 238 P HA -0.035 nan 4.420 nan 0.000 0.219 238 P C -0.009 177.220 177.300 -0.119 0.000 1.150 238 P CA 0.604 63.637 63.100 -0.112 0.000 0.814 238 P CB 0.326 31.904 31.700 -0.203 0.000 0.787 239 I N 0.938 121.445 120.570 -0.104 0.000 2.436 239 I HA 0.360 4.531 4.170 0.001 0.000 0.289 239 I C -2.584 173.623 176.117 0.150 0.000 1.010 239 I CA -3.633 57.648 61.300 -0.031 0.000 1.098 239 I CB 1.176 39.049 38.000 -0.212 0.000 1.266 239 I HN -0.224 nan 8.210 nan 0.000 0.434 240 P HA 0.517 nan 4.420 nan 0.000 0.274 240 P C 0.378 177.856 177.300 0.297 0.000 1.231 240 P CA 0.374 63.599 63.100 0.207 0.000 0.790 240 P CB 0.953 32.761 31.700 0.180 0.000 0.951 241 G N 1.516 110.438 108.800 0.202 0.000 2.416 241 G HA2 -0.164 3.797 3.960 0.001 0.000 0.203 241 G HA3 -0.164 3.797 3.960 0.001 0.000 0.203 241 G C -0.758 174.157 174.900 0.025 0.000 1.227 241 G CA -0.255 44.931 45.100 0.144 0.000 1.041 241 G HN 0.539 nan 8.290 nan 0.000 0.546 242 D N 0.991 121.259 120.400 -0.220 0.000 2.934 242 D HA 0.446 5.087 4.640 0.001 0.000 0.237 242 D C -0.665 175.142 176.300 -0.822 0.000 1.158 242 D CA 0.031 53.818 54.000 -0.356 0.000 0.971 242 D CB -0.539 40.039 40.800 -0.370 0.000 1.123 242 D HN 0.419 nan 8.370 nan 0.000 0.467 243 W N 0.569 121.690 121.300 -0.298 0.000 2.998 243 W HA 0.358 5.018 4.660 0.000 0.000 0.335 243 W C 0.168 176.438 176.519 -0.416 0.000 1.110 243 W CA -1.256 55.954 57.345 -0.225 0.000 1.230 243 W CB 0.718 30.185 29.460 0.013 0.000 1.405 243 W HN -0.214 nan 8.180 nan 0.000 0.493 244 N N 0.903 119.587 118.700 -0.027 0.000 2.395 244 N HA 0.296 5.036 4.740 0.001 0.000 0.246 244 N C 0.503 176.011 175.510 -0.004 0.000 1.246 244 N CA 0.645 53.668 53.050 -0.044 0.000 0.879 244 N CB 0.586 39.109 38.487 0.060 0.000 1.098 244 N HN 0.622 nan 8.380 nan 0.000 0.444 245 G N -0.782 108.026 108.800 0.013 0.000 2.532 245 G HA2 0.640 4.601 3.960 0.001 0.000 0.291 245 G HA3 0.640 4.601 3.960 0.001 0.000 0.291 245 G C -1.185 173.720 174.900 0.008 0.000 1.349 245 G CA -0.397 44.715 45.100 0.019 0.000 1.038 245 G HN 0.642 nan 8.290 nan 0.000 0.518 246 A N -0.919 121.901 122.820 0.000 0.000 2.319 246 A HA 0.805 5.126 4.320 0.001 0.000 0.310 246 A C 0.270 177.845 177.584 -0.016 0.000 1.152 246 A CA 0.083 52.106 52.037 -0.024 0.000 0.783 246 A CB 1.305 20.285 19.000 -0.033 0.000 1.184 246 A HN 1.335 nan 8.150 nan 0.000 0.474 247 G N 0.052 108.811 108.800 -0.069 0.000 2.601 247 G HA2 0.662 4.622 3.960 0.001 0.000 0.317 247 G HA3 0.662 4.622 3.960 0.001 0.000 0.317 247 G C -0.174 174.618 174.900 -0.180 0.000 1.246 247 G CA -0.079 44.976 45.100 -0.076 0.000 1.012 247 G HN 1.662 nan 8.290 nan 0.000 0.494 248 A N 0.317 123.050 122.820 -0.146 0.000 3.204 248 A HA 0.508 4.829 4.320 0.001 0.000 0.327 248 A C -0.014 177.519 177.584 -0.084 0.000 0.998 248 A CA -0.581 51.341 52.037 -0.192 0.000 0.891 248 A CB -0.731 18.142 19.000 -0.212 0.000 1.061 248 A HN 0.762 nan 8.150 nan 0.000 0.478 249 H N 0.794 119.827 119.070 -0.062 0.000 3.140 249 H HA 0.101 4.657 4.556 0.001 0.000 0.316 249 H C 0.037 175.349 175.328 -0.028 0.000 0.986 249 H CA 0.676 56.713 56.048 -0.019 0.000 1.397 249 H CB 0.499 30.277 29.762 0.027 0.000 1.377 249 H HN 0.378 nan 8.280 nan 0.000 0.585 250 T N 4.966 119.595 114.554 0.125 0.000 2.788 250 T HA 0.144 4.495 4.350 0.001 0.000 0.296 250 T C 0.199 174.979 174.700 0.133 0.000 1.009 250 T CA -0.993 61.167 62.100 0.101 0.000 0.949 250 T CB 0.319 69.223 68.868 0.060 0.000 0.946 250 T HN 0.550 nan 8.240 nan 0.000 0.453 251 N N 2.802 121.568 118.700 0.110 0.000 2.479 251 N HA 0.393 5.134 4.740 0.001 0.000 0.285 251 N C -1.207 174.334 175.510 0.051 0.000 1.075 251 N CA -0.358 52.722 53.050 0.049 0.000 0.967 251 N CB 1.962 40.390 38.487 -0.098 0.000 1.137 251 N HN 0.676 nan 8.380 nan 0.000 0.472 252 Y N 0.434 120.575 120.300 -0.264 0.000 2.479 252 Y HA 0.348 4.899 4.550 0.001 0.000 0.338 252 Y C -1.183 174.539 175.900 -0.297 0.000 1.055 252 Y CA -0.601 57.281 58.100 -0.363 0.000 1.023 252 Y CB 1.397 39.579 38.460 -0.462 0.000 1.287 252 Y HN 0.608 nan 8.280 nan 0.000 0.447 253 S N 2.635 117.842 115.700 -0.821 0.000 2.537 253 S HA 0.681 5.151 4.470 0.001 0.000 0.271 253 S C -1.015 173.097 174.600 -0.814 0.000 1.148 253 S CA -0.453 57.348 58.200 -0.666 0.000 0.868 253 S CB 1.483 64.546 63.200 -0.227 0.000 1.115 253 S HN 0.908 nan 8.310 nan 0.000 0.461 254 T N -0.649 113.545 114.554 -0.600 0.000 2.952 254 T HA 0.565 4.915 4.350 0.001 0.000 0.286 254 T C 0.989 175.463 174.700 -0.377 0.000 1.024 254 T CA -0.380 61.468 62.100 -0.420 0.000 1.029 254 T CB 1.409 70.146 68.868 -0.218 0.000 1.094 254 T HN 0.702 nan 8.240 nan 0.000 0.515 255 E N 1.489 121.487 120.200 -0.337 0.000 2.113 255 E HA -0.262 4.088 4.350 0.001 0.000 0.210 255 E C 2.140 178.626 176.600 -0.190 0.000 1.040 255 E CA 2.723 58.958 56.400 -0.276 0.000 0.847 255 E CB -0.782 28.820 29.700 -0.164 0.000 0.755 255 E HN 0.798 nan 8.360 nan 0.000 0.459 256 S N -1.060 114.565 115.700 -0.125 0.000 2.481 256 S HA -0.063 4.407 4.470 0.001 0.000 0.231 256 S C 2.029 176.590 174.600 -0.066 0.000 0.996 256 S CA 1.094 59.249 58.200 -0.075 0.000 0.942 256 S CB -0.199 62.977 63.200 -0.040 0.000 0.768 256 S HN 0.250 nan 8.310 nan 0.000 0.520 257 M N 1.347 120.890 119.600 -0.095 0.000 2.349 257 M HA 0.098 4.579 4.480 0.001 0.000 0.266 257 M C 2.028 178.292 176.300 -0.059 0.000 1.076 257 M CA 0.865 56.135 55.300 -0.051 0.000 1.126 257 M CB -0.077 32.495 32.600 -0.047 0.000 1.392 257 M HN 0.352 nan 8.290 nan 0.000 0.440 258 R N -0.217 120.202 120.500 -0.136 0.000 2.317 258 R HA 0.200 4.541 4.340 0.001 0.000 0.208 258 R C 0.662 176.912 176.300 -0.083 0.000 0.914 258 R CA 0.141 56.168 56.100 -0.122 0.000 1.060 258 R CB 0.013 30.174 30.300 -0.232 0.000 1.015 258 R HN 0.186 nan 8.270 nan 0.000 0.498 259 K N 1.357 121.714 120.400 -0.071 0.000 2.240 259 K HA 0.112 4.433 4.320 0.001 0.000 0.237 259 K C -0.341 176.249 176.600 -0.017 0.000 1.027 259 K CA -0.758 55.502 56.287 -0.044 0.000 0.937 259 K CB 0.956 33.427 32.500 -0.049 0.000 1.171 259 K HN -0.250 nan 8.250 nan 0.000 0.479 260 E N -0.002 120.194 120.200 -0.008 0.000 2.608 260 E HA 0.006 4.357 4.350 0.001 0.000 0.259 260 E C 0.233 176.842 176.600 0.015 0.000 0.951 260 E CA 1.757 58.160 56.400 0.005 0.000 0.945 260 E CB 0.141 29.844 29.700 0.005 0.000 0.916 260 E HN 0.705 nan 8.360 nan 0.000 0.477 261 G N 2.957 111.776 108.800 0.032 0.000 2.283 261 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 261 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 261 G C 0.984 175.918 174.900 0.057 0.000 1.029 261 G CA 0.668 45.798 45.100 0.050 0.000 0.840 261 G HN 0.764 nan 8.290 nan 0.000 0.505 262 G N -0.635 108.200 108.800 0.058 0.000 2.443 262 G HA2 -0.150 3.810 3.960 0.001 0.000 0.219 262 G HA3 -0.150 3.810 3.960 0.001 0.000 0.219 262 G C 1.350 176.325 174.900 0.125 0.000 1.131 262 G CA 1.485 46.620 45.100 0.058 0.000 0.775 262 G HN 0.569 nan 8.290 nan 0.000 0.547 263 Y N 1.793 122.087 120.300 -0.009 0.000 2.241 263 Y HA -0.128 4.423 4.550 0.001 0.000 0.286 263 Y C 2.616 178.502 175.900 -0.024 0.000 1.166 263 Y CA 1.358 59.453 58.100 -0.008 0.000 1.203 263 Y CB -0.031 38.432 38.460 0.006 0.000 0.977 263 Y HN 0.207 nan 8.280 nan 0.000 0.529 264 E N -0.543 119.653 120.200 -0.007 0.000 2.072 264 E HA -0.136 4.214 4.350 0.001 0.000 0.191 264 E C 2.506 179.049 176.600 -0.095 0.000 0.985 264 E CA 1.435 57.774 56.400 -0.103 0.000 0.801 264 E CB -0.759 28.912 29.700 -0.048 0.000 0.750 264 E HN 0.377 nan 8.360 nan 0.000 0.452 265 V N 1.794 121.688 119.914 -0.034 0.000 2.287 265 V HA -0.265 3.855 4.120 0.001 0.000 0.248 265 V C 2.489 178.565 176.094 -0.030 0.000 1.053 265 V CA 1.553 63.842 62.300 -0.018 0.000 1.027 265 V CB -0.624 31.206 31.823 0.011 0.000 0.646 265 V HN 0.168 nan 8.190 nan 0.000 0.447 266 I N -0.093 120.470 120.570 -0.012 0.000 2.091 266 I HA -0.330 3.840 4.170 0.001 0.000 0.239 266 I C 2.658 178.588 176.117 -0.312 0.000 1.061 266 I CA 2.026 63.299 61.300 -0.044 0.000 1.317 266 I CB -0.460 37.615 38.000 0.125 0.000 1.031 266 I HN 0.279 nan 8.210 nan 0.000 0.401 267 K N 0.692 120.853 120.400 -0.399 0.000 2.103 267 K HA -0.186 4.135 4.320 0.001 0.000 0.207 267 K C 2.200 178.582 176.600 -0.363 0.000 1.048 267 K CA 1.544 57.514 56.287 -0.528 0.000 0.930 267 K CB -0.323 31.903 32.500 -0.457 0.000 0.716 267 K HN 0.375 nan 8.250 nan 0.000 0.444 268 A N 1.660 124.346 122.820 -0.224 0.000 1.873 268 A HA -0.105 4.215 4.320 0.001 0.000 0.215 268 A C 2.433 179.943 177.584 -0.124 0.000 1.186 268 A CA 1.774 53.727 52.037 -0.140 0.000 0.616 268 A CB -0.783 18.168 19.000 -0.082 0.000 0.823 268 A HN 0.322 nan 8.150 nan 0.000 0.442 269 A N 0.069 122.825 122.820 -0.107 0.000 1.883 269 A HA -0.156 4.165 4.320 0.001 0.000 0.217 269 A C 2.127 179.598 177.584 -0.189 0.000 1.186 269 A CA 1.697 53.706 52.037 -0.046 0.000 0.624 269 A CB -0.721 18.341 19.000 0.104 0.000 0.822 269 A HN 0.509 nan 8.150 nan 0.000 0.444 270 I N -0.810 119.496 120.570 -0.441 0.000 2.208 270 I HA -0.261 3.910 4.170 0.001 0.000 0.245 270 I C 2.556 178.488 176.117 -0.308 0.000 1.097 270 I CA 1.751 62.764 61.300 -0.479 0.000 1.363 270 I CB -0.304 37.196 38.000 -0.833 0.000 1.051 270 I HN 0.322 nan 8.210 nan 0.000 0.413 271 E N 1.438 121.474 120.200 -0.273 0.000 2.085 271 E HA -0.215 4.136 4.350 0.001 0.000 0.194 271 E C 2.067 178.586 176.600 -0.135 0.000 0.994 271 E CA 1.509 57.800 56.400 -0.182 0.000 0.801 271 E CB -0.032 29.592 29.700 -0.127 0.000 0.743 271 E HN 0.328 nan 8.360 nan 0.000 0.453 272 K N -0.136 120.232 120.400 -0.054 0.000 2.057 272 K HA -0.097 4.224 4.320 0.001 0.000 0.206 272 K C 2.349 178.923 176.600 -0.043 0.000 1.050 272 K CA 1.148 57.499 56.287 0.107 0.000 0.935 272 K CB -0.311 32.324 32.500 0.225 0.000 0.715 272 K HN 0.206 nan 8.250 nan 0.000 0.439 273 L N 1.458 122.586 121.223 -0.158 0.000 2.042 273 L HA -0.209 4.131 4.340 0.001 0.000 0.210 273 L C 2.707 179.244 176.870 -0.554 0.000 1.076 273 L CA 1.351 56.020 54.840 -0.284 0.000 0.749 273 L CB -0.447 41.581 42.059 -0.052 0.000 0.893 273 L HN 0.206 nan 8.230 nan 0.000 0.432 274 K N 0.569 120.433 120.400 -0.894 0.000 2.074 274 K HA -0.213 4.107 4.320 0.001 0.000 0.209 274 K C 2.073 178.349 176.600 -0.540 0.000 1.048 274 K CA 1.491 57.012 56.287 -1.278 0.000 0.926 274 K CB -0.125 31.831 32.500 -0.907 0.000 0.713 274 K HN 0.264 nan 8.250 nan 0.000 0.444 275 L N 0.010 121.060 121.223 -0.289 0.000 2.156 275 L HA -0.094 4.246 4.340 0.001 0.000 0.208 275 L C 1.657 178.428 176.870 -0.164 0.000 1.095 275 L CA 0.972 55.745 54.840 -0.111 0.000 0.770 275 L CB -0.129 42.002 42.059 0.120 0.000 0.914 275 L HN 0.078 nan 8.230 nan 0.000 0.439 276 R N -1.307 119.010 120.500 -0.305 0.000 2.609 276 R HA 0.066 4.407 4.340 0.001 0.000 0.326 276 R C 1.448 177.575 176.300 -0.288 0.000 1.090 276 R CA -0.152 55.736 56.100 -0.354 0.000 1.072 276 R CB -0.114 29.852 30.300 -0.556 0.000 1.330 276 R HN 0.328 nan 8.270 nan 0.000 0.572 277 H N 1.769 120.679 119.070 -0.266 0.000 2.267 277 H HA -0.152 4.405 4.556 0.001 0.000 0.297 277 H C 1.501 176.785 175.328 -0.073 0.000 1.080 277 H CA 1.858 57.830 56.048 -0.127 0.000 1.278 277 H CB 0.521 30.284 29.762 0.000 0.000 1.365 277 H HN -0.025 nan 8.280 nan 0.000 0.489 278 K N 0.471 120.867 120.400 -0.007 0.000 2.059 278 K HA -0.178 4.142 4.320 0.001 0.000 0.212 278 K C 2.283 178.815 176.600 -0.113 0.000 1.050 278 K CA 2.294 58.556 56.287 -0.042 0.000 0.927 278 K CB -0.041 32.467 32.500 0.013 0.000 0.714 278 K HN 0.570 nan 8.250 nan 0.000 0.447 279 E N -1.060 119.078 120.200 -0.102 0.000 2.230 279 E HA -0.158 4.193 4.350 0.001 0.000 0.192 279 E C 1.899 178.433 176.600 -0.110 0.000 0.987 279 E CA 1.093 57.441 56.400 -0.085 0.000 0.841 279 E CB -0.487 29.166 29.700 -0.077 0.000 0.783 279 E HN 0.572 nan 8.360 nan 0.000 0.481 280 H N 0.873 119.713 119.070 -0.383 0.000 2.299 280 H HA -0.051 4.506 4.556 0.001 0.000 0.302 280 H C 2.212 177.052 175.328 -0.814 0.000 1.078 280 H CA 1.100 56.744 56.048 -0.675 0.000 1.323 280 H CB 0.156 29.440 29.762 -0.796 0.000 1.381 280 H HN 0.062 nan 8.280 nan 0.000 0.498 281 I N 1.373 121.636 120.570 -0.512 0.000 2.143 281 I HA -0.307 3.863 4.170 0.001 0.000 0.245 281 I C 2.802 178.848 176.117 -0.118 0.000 1.068 281 I CA 1.381 62.505 61.300 -0.293 0.000 1.326 281 I CB -1.475 36.370 38.000 -0.259 0.000 1.028 281 I HN 0.222 nan 8.210 nan 0.000 0.412 282 A N 0.023 122.777 122.820 -0.110 0.000 2.076 282 A HA -0.014 4.306 4.320 0.001 0.000 0.220 282 A C 2.146 179.723 177.584 -0.011 0.000 1.160 282 A CA 1.854 53.865 52.037 -0.043 0.000 0.653 282 A CB -0.563 18.410 19.000 -0.045 0.000 0.801 282 A HN 0.475 nan 8.150 nan 0.000 0.455 283 A N -2.941 119.864 122.820 -0.024 0.000 2.503 283 A HA 0.438 4.759 4.320 0.001 0.000 0.263 283 A C 0.963 178.685 177.584 0.230 0.000 1.258 283 A CA -0.272 51.799 52.037 0.055 0.000 0.936 283 A CB -0.199 18.798 19.000 -0.004 0.000 1.070 283 A HN 0.567 nan 8.150 nan 0.000 0.522 284 Y N 0.437 120.724 120.300 -0.021 0.000 2.493 284 Y HA 0.371 4.922 4.550 0.001 0.000 0.275 284 Y C 1.158 177.059 175.900 0.001 0.000 1.183 284 Y CA 0.137 58.230 58.100 -0.010 0.000 1.258 284 Y CB 0.463 38.929 38.460 0.009 0.000 1.108 284 Y HN 0.496 nan 8.280 nan 0.000 0.521 285 G N 1.891 110.771 108.800 0.133 0.000 2.770 285 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 285 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 285 G C -0.987 173.959 174.900 0.077 0.000 1.180 285 G CA -1.024 44.122 45.100 0.076 0.000 0.767 285 G HN 0.264 nan 8.290 nan 0.000 0.646 286 E N 0.832 121.070 120.200 0.065 0.000 2.343 286 E HA 0.579 4.930 4.350 0.001 0.000 0.269 286 E C 1.180 177.815 176.600 0.059 0.000 1.047 286 E CA -0.202 56.234 56.400 0.060 0.000 0.874 286 E CB 1.621 31.353 29.700 0.053 0.000 1.033 286 E HN 2.391 nan 8.360 nan 0.000 0.409 287 G N 2.995 111.829 108.800 0.057 0.000 2.195 287 G HA2 -0.385 3.576 3.960 0.001 0.000 0.246 287 G HA3 -0.385 3.576 3.960 0.001 0.000 0.246 287 G C 0.790 175.728 174.900 0.063 0.000 0.984 287 G CA 0.345 45.479 45.100 0.056 0.000 0.633 287 G HN 0.736 nan 8.290 nan 0.000 0.525 288 N N 0.550 119.293 118.700 0.072 0.000 2.334 288 N HA -0.121 4.620 4.740 0.001 0.000 0.187 288 N C 1.944 177.505 175.510 0.084 0.000 1.016 288 N CA 1.609 54.710 53.050 0.084 0.000 0.879 288 N CB -0.050 38.499 38.487 0.103 0.000 0.965 288 N HN 0.685 nan 8.380 nan 0.000 0.438 289 E N 0.386 120.630 120.200 0.075 0.000 2.153 289 E HA -0.151 4.200 4.350 0.001 0.000 0.194 289 E C 1.596 178.240 176.600 0.074 0.000 0.988 289 E CA 0.907 57.351 56.400 0.073 0.000 0.811 289 E CB -0.065 29.673 29.700 0.063 0.000 0.746 289 E HN 0.364 nan 8.360 nan 0.000 0.466 290 R N 0.210 120.753 120.500 0.072 0.000 2.193 290 R HA 0.095 4.436 4.340 0.001 0.000 0.213 290 R C 2.302 178.652 176.300 0.084 0.000 1.055 290 R CA 0.976 57.120 56.100 0.074 0.000 0.995 290 R CB -0.083 30.256 30.300 0.066 0.000 0.893 290 R HN 0.092 nan 8.270 nan 0.000 0.459 291 R N 0.870 121.421 120.500 0.086 0.000 2.074 291 R HA 0.097 4.438 4.340 0.001 0.000 0.218 291 R C 0.317 176.683 176.300 0.110 0.000 1.137 291 R CA 0.432 56.589 56.100 0.096 0.000 0.998 291 R CB 0.177 30.530 30.300 0.088 0.000 0.895 291 R HN 0.046 nan 8.270 nan 0.000 0.442 292 L N 2.906 124.193 121.223 0.106 0.000 2.404 292 L HA 0.165 4.505 4.340 0.001 0.000 0.277 292 L C 0.473 177.400 176.870 0.094 0.000 1.184 292 L CA -0.162 54.743 54.840 0.108 0.000 1.013 292 L CB 1.111 43.243 42.059 0.122 0.000 1.318 292 L HN 0.409 nan 8.230 nan 0.000 0.435 293 T N -3.575 111.032 114.554 0.088 0.000 3.003 293 T HA 0.268 4.619 4.350 0.001 0.000 0.261 293 T C 1.336 176.059 174.700 0.039 0.000 1.003 293 T CA 0.384 62.526 62.100 0.070 0.000 0.917 293 T CB 0.982 69.901 68.868 0.085 0.000 1.084 293 T HN 0.642 nan 8.240 nan 0.000 0.522 294 G N 1.560 110.380 108.800 0.033 0.000 2.268 294 G HA2 -0.229 3.731 3.960 0.001 0.000 0.240 294 G HA3 -0.229 3.731 3.960 0.001 0.000 0.240 294 G C 0.239 175.118 174.900 -0.034 0.000 1.010 294 G CA -0.053 45.047 45.100 -0.000 0.000 0.618 294 G HN 0.697 nan 8.290 nan 0.000 0.516 295 R N -0.592 119.878 120.500 -0.050 0.000 2.700 295 R HA 0.597 4.938 4.340 0.001 0.000 0.253 295 R C 0.732 176.968 176.300 -0.106 0.000 1.091 295 R CA -0.487 55.506 56.100 -0.179 0.000 1.104 295 R CB 0.303 30.405 30.300 -0.329 0.000 1.202 295 R HN 0.398 nan 8.270 nan 0.000 0.532 296 H N 1.342 120.409 119.070 -0.005 0.000 2.713 296 H HA -0.164 4.392 4.556 0.001 0.000 0.311 296 H C -0.706 174.632 175.328 0.017 0.000 1.175 296 H CA 1.130 57.181 56.048 0.005 0.000 1.143 296 H CB -1.611 28.166 29.762 0.026 0.000 1.434 296 H HN 0.849 nan 8.280 nan 0.000 0.418 297 E N -1.590 118.645 120.200 0.057 0.000 2.416 297 E HA -0.187 4.164 4.350 0.001 0.000 0.249 297 E C 0.228 176.867 176.600 0.065 0.000 1.124 297 E CA 0.977 57.403 56.400 0.043 0.000 0.732 297 E CB -1.341 28.387 29.700 0.047 0.000 1.286 297 E HN 0.775 nan 8.360 nan 0.000 0.394 298 T N -3.296 111.293 114.554 0.059 0.000 2.916 298 T HA 0.786 5.137 4.350 0.001 0.000 0.292 298 T C -0.143 174.575 174.700 0.031 0.000 1.064 298 T CA -0.431 61.707 62.100 0.064 0.000 1.011 298 T CB 2.342 71.269 68.868 0.098 0.000 1.152 298 T HN 0.375 nan 8.240 nan 0.000 0.510 299 A N 1.070 123.909 122.820 0.032 0.000 2.303 299 A HA 0.625 4.946 4.320 0.001 0.000 0.317 299 A C -0.047 177.567 177.584 0.050 0.000 1.149 299 A CA -0.681 51.365 52.037 0.016 0.000 0.822 299 A CB 0.381 19.371 19.000 -0.016 0.000 1.131 299 A HN 1.024 nan 8.150 nan 0.000 0.493 300 D N 1.043 121.466 120.400 0.038 0.000 2.488 300 D HA 0.099 4.739 4.640 0.001 0.000 0.238 300 D C 1.190 177.553 176.300 0.104 0.000 1.138 300 D CA 0.201 54.237 54.000 0.060 0.000 0.873 300 D CB 0.258 41.081 40.800 0.037 0.000 1.183 300 D HN 0.373 nan 8.370 nan 0.000 0.458 301 I N 2.005 122.652 120.570 0.129 0.000 2.335 301 I HA -0.241 3.929 4.170 0.001 0.000 0.251 301 I C 1.714 177.994 176.117 0.272 0.000 1.129 301 I CA 0.910 62.325 61.300 0.191 0.000 1.402 301 I CB -0.509 37.573 38.000 0.138 0.000 1.069 301 I HN 0.373 nan 8.210 nan 0.000 0.424 302 N N 0.481 119.278 118.700 0.161 0.000 2.333 302 N HA -0.016 4.725 4.740 0.001 0.000 0.178 302 N C 1.097 176.641 175.510 0.058 0.000 1.018 302 N CA 1.266 54.396 53.050 0.133 0.000 0.882 302 N CB -0.208 38.327 38.487 0.080 0.000 0.984 302 N HN 0.550 nan 8.380 nan 0.000 0.434 303 T N -1.816 112.744 114.554 0.011 0.000 2.918 303 T HA 0.458 4.809 4.350 0.001 0.000 0.283 303 T C -0.440 174.151 174.700 -0.181 0.000 1.001 303 T CA -0.770 61.297 62.100 -0.056 0.000 1.041 303 T CB 1.464 70.320 68.868 -0.022 0.000 1.028 303 T HN 0.020 nan 8.240 nan 0.000 0.511 304 F N 1.954 121.698 119.950 -0.343 0.000 2.495 304 F HA 0.636 5.163 4.527 0.001 0.000 0.327 304 F C -0.256 175.503 175.800 -0.068 0.000 1.103 304 F CA -0.242 57.580 58.000 -0.297 0.000 0.949 304 F CB 1.712 40.491 39.000 -0.369 0.000 1.142 304 F HN 1.014 nan 8.300 nan 0.000 0.457 305 S N 5.321 120.754 115.700 -0.446 0.000 2.607 305 S HA 0.706 5.177 4.470 0.001 0.000 0.273 305 S C -1.586 172.898 174.600 -0.194 0.000 1.148 305 S CA -0.851 57.250 58.200 -0.165 0.000 0.833 305 S CB 2.155 65.286 63.200 -0.115 0.000 1.130 305 S HN 0.991 nan 8.310 nan 0.000 0.470 306 W N 0.003 121.215 121.300 -0.147 0.000 3.075 306 W HA 0.813 5.474 4.660 0.001 0.000 0.334 306 W C -0.706 175.794 176.519 -0.032 0.000 1.243 306 W CA -0.792 56.493 57.345 -0.099 0.000 1.170 306 W CB 0.952 30.396 29.460 -0.026 0.000 1.452 306 W HN 1.338 nan 8.180 nan 0.000 0.572 307 G N -0.299 108.518 108.800 0.027 0.000 2.451 307 G HA2 0.401 4.361 3.960 0.001 0.000 0.292 307 G HA3 0.401 4.361 3.960 0.001 0.000 0.292 307 G C -0.969 173.975 174.900 0.073 0.000 1.427 307 G CA -0.273 44.709 45.100 -0.197 0.000 0.792 307 G HN 0.478 nan 8.290 nan 0.000 0.498 308 V N 0.582 120.505 119.914 0.015 0.000 2.251 308 V HA 0.262 4.382 4.120 0.001 0.000 0.237 308 V C 2.471 178.601 176.094 0.061 0.000 1.040 308 V CA 2.264 64.617 62.300 0.089 0.000 1.005 308 V CB -0.374 31.491 31.823 0.072 0.000 0.645 308 V HN 1.220 nan 8.190 nan 0.000 0.458 309 A N 0.547 123.379 122.820 0.021 0.000 2.842 309 A HA 0.320 4.640 4.320 0.001 0.000 0.298 309 A C 0.346 177.934 177.584 0.007 0.000 1.293 309 A CA -0.119 51.930 52.037 0.020 0.000 0.959 309 A CB -0.753 18.252 19.000 0.009 0.000 1.119 309 A HN 0.425 nan 8.150 nan 0.000 0.564 310 N N 0.631 119.336 118.700 0.008 0.000 2.500 310 N HA 0.213 4.954 4.740 0.001 0.000 0.236 310 N C 0.677 176.180 175.510 -0.013 0.000 1.022 310 N CA -0.247 52.794 53.050 -0.015 0.000 0.935 310 N CB 0.469 38.933 38.487 -0.040 0.000 1.147 310 N HN 0.346 nan 8.380 nan 0.000 0.512 311 R N 1.567 122.055 120.500 -0.021 0.000 2.313 311 R HA 0.120 4.460 4.340 0.001 0.000 0.199 311 R C 1.255 177.539 176.300 -0.027 0.000 0.958 311 R CA 0.397 56.482 56.100 -0.024 0.000 1.047 311 R CB 0.353 30.641 30.300 -0.019 0.000 0.955 311 R HN 0.505 nan 8.270 nan 0.000 0.481 312 G N -0.170 108.609 108.800 -0.035 0.000 3.088 312 G HA2 0.187 4.147 3.960 0.001 0.000 0.217 312 G HA3 0.187 4.147 3.960 0.001 0.000 0.217 312 G C 0.227 175.100 174.900 -0.044 0.000 1.159 312 G CA -0.010 45.068 45.100 -0.038 0.000 0.760 312 G HN 0.249 nan 8.290 nan 0.000 0.550 313 A N -0.169 122.622 122.820 -0.048 0.000 2.282 313 A HA 0.660 4.981 4.320 0.001 0.000 0.319 313 A C 1.528 179.063 177.584 -0.082 0.000 1.121 313 A CA 0.086 52.081 52.037 -0.070 0.000 0.836 313 A CB 1.031 20.000 19.000 -0.051 0.000 1.146 313 A HN 0.085 nan 8.150 nan 0.000 0.494 314 S N -0.719 114.875 115.700 -0.176 0.000 2.382 314 S HA -0.021 4.450 4.470 0.001 0.000 0.228 314 S C 0.622 175.163 174.600 -0.098 0.000 1.027 314 S CA 1.311 59.393 58.200 -0.197 0.000 0.991 314 S CB -0.174 62.714 63.200 -0.519 0.000 0.823 314 S HN 0.535 nan 8.310 nan 0.000 0.469 315 V N 1.176 121.043 119.914 -0.079 0.000 2.789 315 V HA 0.526 4.647 4.120 0.001 0.000 0.311 315 V C -0.282 175.925 176.094 0.189 0.000 1.073 315 V CA -1.001 61.372 62.300 0.122 0.000 0.921 315 V CB 2.064 33.989 31.823 0.168 0.000 1.009 315 V HN 0.260 nan 8.190 nan 0.000 0.426 316 R N 2.927 123.560 120.500 0.222 0.000 2.686 316 R HA 0.839 5.179 4.340 0.001 0.000 0.286 316 R C -2.076 174.387 176.300 0.272 0.000 0.969 316 R CA -0.454 55.774 56.100 0.214 0.000 0.898 316 R CB 2.240 32.607 30.300 0.113 0.000 1.183 316 R HN 0.477 nan 8.270 nan 0.000 0.456 317 V N 3.120 123.190 119.914 0.260 0.000 2.417 317 V HA 0.464 4.584 4.120 0.001 0.000 0.291 317 V C 0.750 176.887 176.094 0.071 0.000 1.024 317 V CA -0.640 61.778 62.300 0.196 0.000 0.861 317 V CB 1.515 33.517 31.823 0.299 0.000 0.985 317 V HN 0.973 nan 8.190 nan 0.000 0.436 318 G N 3.302 112.071 108.800 -0.050 0.000 2.491 318 G HA2 0.164 4.124 3.960 0.001 0.000 0.238 318 G HA3 0.164 4.124 3.960 0.001 0.000 0.238 318 G C 0.887 175.741 174.900 -0.075 0.000 1.277 318 G CA -0.353 44.708 45.100 -0.066 0.000 0.851 318 G HN 0.621 nan 8.290 nan 0.000 0.573 319 R N 0.508 120.986 120.500 -0.038 0.000 2.103 319 R HA -0.113 4.227 4.340 0.001 0.000 0.242 319 R C 2.220 178.473 176.300 -0.078 0.000 1.142 319 R CA 1.468 57.542 56.100 -0.045 0.000 0.960 319 R CB -0.552 29.738 30.300 -0.018 0.000 0.858 319 R HN 0.842 nan 8.270 nan 0.000 0.439 320 E N -0.139 120.019 120.200 -0.071 0.000 2.058 320 E HA -0.173 4.178 4.350 0.001 0.000 0.194 320 E C 1.753 178.279 176.600 -0.124 0.000 0.997 320 E CA 2.076 58.434 56.400 -0.070 0.000 0.801 320 E CB 0.042 29.722 29.700 -0.033 0.000 0.746 320 E HN 0.462 nan 8.360 nan 0.000 0.450 321 T N -1.472 112.964 114.554 -0.196 0.000 2.985 321 T HA -0.101 4.250 4.350 0.001 0.000 0.266 321 T C 1.739 176.223 174.700 -0.360 0.000 1.076 321 T CA 1.211 63.165 62.100 -0.245 0.000 1.135 321 T CB 0.059 68.746 68.868 -0.302 0.000 0.890 321 T HN 0.197 nan 8.240 nan 0.000 0.480 322 E N 0.852 120.822 120.200 -0.383 0.000 2.028 322 E HA -0.229 4.121 4.350 0.001 0.000 0.191 322 E C 2.391 178.785 176.600 -0.343 0.000 0.988 322 E CA 1.015 57.078 56.400 -0.561 0.000 0.799 322 E CB -0.329 29.197 29.700 -0.290 0.000 0.755 322 E HN 0.668 nan 8.360 nan 0.000 0.447 323 Q N 0.065 119.756 119.800 -0.182 0.000 2.234 323 Q HA -0.138 4.202 4.340 0.001 0.000 0.206 323 Q C 1.010 176.957 176.000 -0.090 0.000 0.980 323 Q CA 1.554 57.296 55.803 -0.102 0.000 0.869 323 Q CB -0.038 28.661 28.738 -0.064 0.000 0.912 323 Q HN 0.388 nan 8.270 nan 0.000 0.436 324 N N -1.495 117.137 118.700 -0.113 0.000 2.236 324 N HA 0.105 4.845 4.740 0.001 0.000 0.196 324 N C 0.563 176.031 175.510 -0.071 0.000 1.114 324 N CA 0.256 53.263 53.050 -0.072 0.000 0.859 324 N CB 0.769 39.224 38.487 -0.053 0.000 0.982 324 N HN 0.295 nan 8.380 nan 0.000 0.493 325 G N 2.246 110.969 108.800 -0.129 0.000 2.225 325 G HA2 -0.350 3.610 3.960 0.001 0.000 0.272 325 G HA3 -0.350 3.610 3.960 0.001 0.000 0.272 325 G C -0.063 174.837 174.900 0.000 0.000 0.996 325 G CA 1.317 46.379 45.100 -0.064 0.000 0.710 325 G HN 0.548 nan 8.290 nan 0.000 0.522 326 K N -2.437 117.930 120.400 -0.056 0.000 2.546 326 K HA 0.783 5.104 4.320 0.001 0.000 0.264 326 K C 0.279 176.855 176.600 -0.040 0.000 0.937 326 K CA -0.511 55.769 56.287 -0.011 0.000 0.833 326 K CB 1.757 34.256 32.500 -0.001 0.000 1.378 326 K HN 1.324 nan 8.250 nan 0.000 0.432 327 G N 0.832 109.628 108.800 -0.007 0.000 2.520 327 G HA2 0.193 4.153 3.960 0.001 0.000 0.067 327 G HA3 0.193 4.153 3.960 0.001 0.000 0.067 327 G C -1.936 173.019 174.900 0.093 0.000 0.977 327 G CA 0.016 45.120 45.100 0.006 0.000 1.152 327 G HN 0.947 nan 8.290 nan 0.000 0.479 328 Y N -0.484 119.856 120.300 0.066 0.000 2.655 328 Y HA 0.860 5.410 4.550 0.001 0.000 0.336 328 Y C -0.804 175.206 175.900 0.184 0.000 1.154 328 Y CA -2.058 56.072 58.100 0.051 0.000 1.055 328 Y CB 1.056 39.510 38.460 -0.010 0.000 1.295 328 Y HN 1.131 nan 8.280 nan 0.000 0.465 329 F N -0.984 119.166 119.950 0.334 0.000 2.611 329 F HA 0.739 5.266 4.527 0.001 0.000 0.324 329 F C -0.961 175.075 175.800 0.392 0.000 1.061 329 F CA -1.350 56.812 58.000 0.269 0.000 0.954 329 F CB 2.188 41.297 39.000 0.182 0.000 1.301 329 F HN 0.683 nan 8.300 nan 0.000 0.482 330 E N 1.583 122.054 120.200 0.452 0.000 2.114 330 E HA 0.137 4.487 4.350 0.001 0.000 0.266 330 E C -1.681 175.118 176.600 0.332 0.000 0.896 330 E CA -0.691 55.891 56.400 0.302 0.000 0.750 330 E CB 0.975 30.817 29.700 0.236 0.000 1.121 330 E HN 0.692 nan 8.360 nan 0.000 0.413 331 D N 4.104 124.680 120.400 0.293 0.000 2.339 331 D HA 0.086 4.726 4.640 0.001 0.000 0.241 331 D C 0.428 176.827 176.300 0.165 0.000 1.183 331 D CA -0.058 54.124 54.000 0.303 0.000 0.859 331 D CB 0.594 41.617 40.800 0.371 0.000 1.067 331 D HN 0.452 nan 8.370 nan 0.000 0.484 332 R N 2.913 123.465 120.500 0.087 0.000 2.317 332 R HA 0.166 4.506 4.340 0.001 0.000 0.208 332 R C 1.544 177.926 176.300 0.137 0.000 0.914 332 R CA 0.008 56.083 56.100 -0.041 0.000 1.060 332 R CB 0.616 30.789 30.300 -0.212 0.000 1.015 332 R HN 0.295 nan 8.270 nan 0.000 0.498 333 R N 0.731 121.353 120.500 0.204 0.000 2.119 333 R HA 0.042 4.382 4.340 0.001 0.000 0.222 333 R C -1.684 174.745 176.300 0.215 0.000 1.088 333 R CA 0.174 56.443 56.100 0.281 0.000 0.984 333 R CB -0.953 29.627 30.300 0.467 0.000 0.884 333 R HN 0.116 nan 8.270 nan 0.000 0.447 334 P HA 0.035 nan 4.420 nan 0.000 0.271 334 P C -0.827 176.438 177.300 -0.058 0.000 1.216 334 P CA 0.218 63.161 63.100 -0.261 0.000 0.771 334 P CB 1.117 32.476 31.700 -0.569 0.000 0.864 335 A N 2.750 125.557 122.820 -0.021 0.000 2.313 335 A HA 0.285 4.606 4.320 0.001 0.000 0.261 335 A C 1.556 179.113 177.584 -0.046 0.000 1.090 335 A CA 0.240 52.279 52.037 0.004 0.000 0.807 335 A CB -0.244 18.780 19.000 0.040 0.000 1.055 335 A HN 0.574 nan 8.150 nan 0.000 0.492 336 S N 0.419 116.109 115.700 -0.015 0.000 2.447 336 S HA -0.157 4.313 4.470 0.001 0.000 0.233 336 S C 0.957 175.538 174.600 -0.032 0.000 1.006 336 S CA 1.160 59.354 58.200 -0.010 0.000 0.957 336 S CB -0.502 62.754 63.200 0.093 0.000 0.773 336 S HN 0.885 nan 8.310 nan 0.000 0.507 337 N N 1.560 120.257 118.700 -0.006 0.000 2.314 337 N HA 0.101 4.841 4.740 0.001 0.000 0.200 337 N C 0.536 175.990 175.510 -0.094 0.000 1.135 337 N CA -0.239 52.787 53.050 -0.039 0.000 0.835 337 N CB -0.518 38.004 38.487 0.058 0.000 0.989 337 N HN 0.465 nan 8.380 nan 0.000 0.478 338 M N 1.032 120.552 119.600 -0.134 0.000 2.246 338 M HA 0.006 4.486 4.480 0.001 0.000 0.327 338 M C -0.711 175.466 176.300 -0.205 0.000 1.090 338 M CA 0.506 55.719 55.300 -0.145 0.000 1.087 338 M CB 0.398 32.874 32.600 -0.207 0.000 1.587 338 M HN 0.015 nan 8.290 nan 0.000 0.444 339 D N 6.809 127.169 120.400 -0.068 0.000 2.339 339 D HA 0.293 4.934 4.640 0.001 0.000 0.241 339 D C -1.840 174.399 176.300 -0.101 0.000 1.183 339 D CA -1.928 52.083 54.000 0.018 0.000 0.859 339 D CB 1.181 42.135 40.800 0.256 0.000 1.067 339 D HN 0.388 nan 8.370 nan 0.000 0.484 340 P HA -0.163 nan 4.420 nan 0.000 0.220 340 P C 0.994 178.216 177.300 -0.129 0.000 1.148 340 P CA 0.838 63.736 63.100 -0.336 0.000 0.803 340 P CB 0.159 31.535 31.700 -0.540 0.000 0.782 341 Y N 0.147 120.512 120.300 0.110 0.000 2.145 341 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 341 Y C 2.675 178.630 175.900 0.092 0.000 1.145 341 Y CA 0.622 58.810 58.100 0.147 0.000 1.148 341 Y CB -1.702 36.888 38.460 0.216 0.000 0.981 341 Y HN -0.232 nan 8.280 nan 0.000 0.507 342 V N -1.171 118.884 119.914 0.236 0.000 2.270 342 V HA -0.238 3.882 4.120 0.001 0.000 0.245 342 V C 2.327 178.453 176.094 0.052 0.000 1.043 342 V CA 1.606 63.979 62.300 0.122 0.000 1.014 342 V CB -0.985 30.904 31.823 0.111 0.000 0.645 342 V HN 0.201 nan 8.190 nan 0.000 0.447 343 V N -0.634 119.286 119.914 0.010 0.000 2.343 343 V HA -0.284 3.836 4.120 0.001 0.000 0.247 343 V C 2.632 178.702 176.094 -0.040 0.000 1.051 343 V CA 2.676 64.959 62.300 -0.028 0.000 1.036 343 V CB -0.765 30.940 31.823 -0.197 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 T N -0.120 114.369 114.554 -0.109 0.000 2.746 344 T HA -0.157 4.193 4.350 0.001 0.000 0.267 344 T C 2.117 176.849 174.700 0.053 0.000 1.039 344 T CA 2.057 63.989 62.100 -0.279 0.000 1.142 344 T CB -0.192 68.380 68.868 -0.493 0.000 0.866 344 T HN 0.751 nan 8.240 nan 0.000 0.444 345 S N 0.390 116.147 115.700 0.094 0.000 2.406 345 S HA 0.034 4.505 4.470 0.001 0.000 0.224 345 S C 2.184 176.732 174.600 -0.087 0.000 1.030 345 S CA 0.888 59.031 58.200 -0.096 0.000 0.958 345 S CB -0.558 62.551 63.200 -0.151 0.000 0.811 345 S HN 0.493 nan 8.310 nan 0.000 0.489 346 M N 1.136 120.703 119.600 -0.055 0.000 2.202 346 M HA 0.015 4.496 4.480 0.001 0.000 0.262 346 M C 1.849 178.142 176.300 -0.011 0.000 1.063 346 M CA 1.562 56.802 55.300 -0.100 0.000 1.097 346 M CB -0.372 32.089 32.600 -0.232 0.000 1.382 346 M HN 0.360 nan 8.290 nan 0.000 0.413 347 I N -0.184 120.423 120.570 0.061 0.000 2.252 347 I HA -0.215 3.955 4.170 0.001 0.000 0.245 347 I C 2.550 178.694 176.117 0.046 0.000 1.102 347 I CA 1.075 62.444 61.300 0.114 0.000 1.385 347 I CB -0.569 37.431 38.000 -0.001 0.000 1.064 347 I HN 0.359 nan 8.210 nan 0.000 0.414 348 A N 0.029 122.909 122.820 0.100 0.000 1.902 348 A HA -0.234 4.086 4.320 0.001 0.000 0.217 348 A C 2.328 179.990 177.584 0.130 0.000 1.181 348 A CA 1.610 53.761 52.037 0.189 0.000 0.623 348 A CB -0.523 18.600 19.000 0.205 0.000 0.818 348 A HN 0.420 nan 8.150 nan 0.000 0.443 349 E N -0.811 119.424 120.200 0.058 0.000 2.028 349 E HA -0.137 4.214 4.350 0.001 0.000 0.191 349 E C 1.885 178.569 176.600 0.140 0.000 0.988 349 E CA 1.584 58.023 56.400 0.066 0.000 0.799 349 E CB -0.139 29.564 29.700 0.004 0.000 0.755 349 E HN 0.521 nan 8.360 nan 0.000 0.447 350 T N -0.269 114.365 114.554 0.134 0.000 2.929 350 T HA -0.086 4.264 4.350 0.001 0.000 0.271 350 T C 1.621 176.476 174.700 0.260 0.000 1.085 350 T CA 1.442 63.625 62.100 0.139 0.000 1.125 350 T CB -0.078 68.845 68.868 0.092 0.000 0.874 350 T HN 0.106 nan 8.240 nan 0.000 0.494 351 T N -0.041 114.657 114.554 0.240 0.000 3.018 351 T HA 0.375 4.725 4.350 0.001 0.000 0.246 351 T C 1.575 176.419 174.700 0.241 0.000 1.026 351 T CA 0.055 62.314 62.100 0.265 0.000 1.081 351 T CB 0.222 69.288 68.868 0.331 0.000 0.970 351 T HN 0.239 nan 8.240 nan 0.000 0.475 352 I N -0.516 120.186 120.570 0.220 0.000 3.393 352 I HA 0.101 4.271 4.170 0.001 0.000 0.250 352 I C 2.149 178.353 176.117 0.145 0.000 1.122 352 I CA 0.274 61.676 61.300 0.170 0.000 1.484 352 I CB -0.009 38.091 38.000 0.167 0.000 1.468 352 I HN -0.063 nan 8.210 nan 0.000 0.461 353 V N 0.322 120.328 119.914 0.154 0.000 2.237 353 V HA -0.226 3.895 4.120 0.001 0.000 0.245 353 V C 0.852 177.055 176.094 0.182 0.000 1.046 353 V CA 1.276 63.660 62.300 0.139 0.000 1.007 353 V CB -0.454 31.441 31.823 0.119 0.000 0.638 353 V HN 0.479 nan 8.190 nan 0.000 0.445 354 W N 1.564 122.879 121.300 0.026 0.000 2.158 354 W HA 0.389 5.050 4.660 0.001 0.000 0.339 354 W C 0.366 176.891 176.519 0.010 0.000 1.294 354 W CA 0.102 57.458 57.345 0.017 0.000 1.231 354 W CB 0.339 29.811 29.460 0.020 0.000 1.143 354 W HN -0.012 nan 8.180 nan 0.000 0.571 355 K N 0.000 120.020 120.400 -0.634 0.000 2.780 355 K HA 0.000 4.321 4.320 0.001 0.000 0.191 355 K CA 0.000 55.859 56.287 -0.713 0.000 0.838 355 K CB 0.000 32.293 32.500 -0.345 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543