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 3i7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI REATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.755 176.300 -0.908 0.000 1.140 1 M CA 0.000 54.891 55.300 -0.683 0.000 0.988 1 M CB 0.000 32.400 32.600 -0.334 0.000 1.302 2 F N 2.009 121.917 119.950 -0.070 0.000 2.810 2 F HA 0.422 4.932 4.527 -0.028 0.000 0.353 2 F C 0.543 176.303 175.800 -0.067 0.000 1.227 2 F CA -0.132 57.818 58.000 -0.085 0.000 1.210 2 F CB 0.796 39.726 39.000 -0.116 0.000 1.039 2 F HN 0.580 nan 8.300 nan 0.000 0.509 3 T N -2.810 111.774 114.554 0.049 0.000 2.864 3 T HA 0.856 5.188 4.350 -0.029 0.000 0.289 3 T C 0.416 175.133 174.700 0.030 0.000 1.082 3 T CA -0.222 61.918 62.100 0.066 0.000 1.009 3 T CB 1.696 70.605 68.868 0.068 0.000 1.234 3 T HN 0.670 nan 8.240 nan 0.000 0.526 4 G N 0.875 109.704 108.800 0.050 0.000 2.553 4 G HA2 -0.089 3.854 3.960 -0.029 0.000 0.242 4 G HA3 -0.089 3.854 3.960 -0.029 0.000 0.242 4 G C 0.058 174.966 174.900 0.014 0.000 1.277 4 G CA -0.023 45.093 45.100 0.026 0.000 0.910 4 G HN 1.773 nan 8.290 nan 0.000 0.576 5 S N 0.029 115.729 115.700 -0.000 0.000 2.411 5 S HA 0.627 5.080 4.470 -0.029 0.000 0.294 5 S C 0.205 174.783 174.600 -0.037 0.000 1.115 5 S CA -0.561 57.636 58.200 -0.006 0.000 1.071 5 S CB -0.393 62.813 63.200 0.011 0.000 0.967 5 S HN 0.645 nan 8.310 nan 0.000 0.488 6 I N 5.147 125.687 120.570 -0.050 0.000 2.362 6 I HA 0.363 4.516 4.170 -0.029 0.000 0.289 6 I C -0.064 175.992 176.117 -0.101 0.000 0.994 6 I CA -0.861 60.389 61.300 -0.084 0.000 1.158 6 I CB 1.879 39.838 38.000 -0.068 0.000 1.315 6 I HN 0.325 nan 8.210 nan 0.000 0.451 7 V N 6.757 126.572 119.914 -0.166 0.000 2.498 7 V HA 0.529 4.632 4.120 -0.029 0.000 0.279 7 V C 0.535 176.542 176.094 -0.145 0.000 1.048 7 V CA -0.325 61.870 62.300 -0.175 0.000 0.967 7 V CB 1.446 33.040 31.823 -0.382 0.000 0.988 7 V HN 0.827 nan 8.190 nan 0.000 0.473 8 A N 7.970 130.737 122.820 -0.088 0.000 2.666 8 A HA 0.442 4.745 4.320 -0.029 0.000 0.312 8 A C -0.023 177.531 177.584 -0.050 0.000 1.471 8 A CA -0.231 51.761 52.037 -0.075 0.000 1.134 8 A CB -0.372 18.596 19.000 -0.054 0.000 1.129 8 A HN 0.909 nan 8.150 nan 0.000 0.539 9 I N 3.699 124.229 120.570 -0.068 0.000 2.575 9 I HA 0.236 4.389 4.170 -0.029 0.000 0.285 9 I C 0.669 176.779 176.117 -0.012 0.000 1.085 9 I CA -0.421 60.860 61.300 -0.032 0.000 1.403 9 I CB 1.296 39.267 38.000 -0.049 0.000 1.409 9 I HN 0.563 nan 8.210 nan 0.000 0.557 10 V N 3.687 123.608 119.914 0.013 0.000 3.096 10 V HA 0.193 4.296 4.120 -0.029 0.000 0.306 10 V C 0.208 176.301 176.094 -0.003 0.000 1.088 10 V CA -0.238 62.063 62.300 0.001 0.000 1.129 10 V CB 0.752 32.578 31.823 0.004 0.000 1.014 10 V HN 0.777 nan 8.190 nan 0.000 0.486 11 T N 5.755 120.302 114.554 -0.011 0.000 2.910 11 T HA 0.399 4.731 4.350 -0.029 0.000 0.323 11 T C -2.433 172.265 174.700 -0.004 0.000 1.091 11 T CA -0.734 61.360 62.100 -0.010 0.000 0.960 11 T CB 0.689 69.546 68.868 -0.019 0.000 1.024 11 T HN 0.808 nan 8.240 nan 0.000 0.509 12 P HA 0.290 nan 4.420 nan 0.000 0.271 12 P C -0.668 176.630 177.300 -0.003 0.000 1.216 12 P CA -0.328 62.768 63.100 -0.007 0.000 0.771 12 P CB 0.739 32.432 31.700 -0.013 0.000 0.864 13 M N 1.677 121.275 119.600 -0.003 0.000 2.716 13 M HA 0.309 4.772 4.480 -0.029 0.000 0.307 13 M C 0.535 176.835 176.300 -0.001 0.000 1.223 13 M CA -0.856 54.445 55.300 0.001 0.000 0.871 13 M CB 1.584 34.187 32.600 0.005 0.000 1.739 13 M HN 0.323 nan 8.290 nan 0.000 0.475 14 D N 0.152 120.553 120.400 0.002 0.000 2.447 14 D HA 0.084 4.707 4.640 -0.029 0.000 0.265 14 D C 0.233 176.535 176.300 0.004 0.000 1.250 14 D CA -0.254 53.746 54.000 0.001 0.000 1.046 14 D CB 0.390 41.191 40.800 0.002 0.000 1.095 14 D HN 0.659 nan 8.370 nan 0.000 0.555 15 E N -1.210 118.992 120.200 0.004 0.000 2.409 15 E HA -0.092 4.241 4.350 -0.029 0.000 0.198 15 E C 1.269 177.874 176.600 0.007 0.000 1.024 15 E CA 0.669 57.073 56.400 0.007 0.000 0.861 15 E CB -0.003 29.700 29.700 0.006 0.000 0.788 15 E HN 0.363 nan 8.360 nan 0.000 0.521 16 K N -0.717 119.687 120.400 0.007 0.000 2.444 16 K HA 0.084 4.387 4.320 -0.029 0.000 0.193 16 K C 0.960 177.566 176.600 0.009 0.000 1.024 16 K CA 0.459 56.751 56.287 0.007 0.000 1.077 16 K CB 0.696 33.201 32.500 0.007 0.000 0.833 16 K HN 0.196 nan 8.250 nan 0.000 0.517 17 G N 1.793 110.598 108.800 0.009 0.000 2.143 17 G HA2 -0.211 3.732 3.960 -0.029 0.000 0.249 17 G HA3 -0.211 3.732 3.960 -0.029 0.000 0.249 17 G C -0.402 174.506 174.900 0.012 0.000 0.981 17 G CA -0.236 44.870 45.100 0.010 0.000 0.665 17 G HN 0.244 nan 8.290 nan 0.000 0.528 18 N N -0.383 118.324 118.700 0.012 0.000 2.466 18 N HA 0.459 5.182 4.740 -0.029 0.000 0.294 18 N C 0.370 175.888 175.510 0.014 0.000 1.129 18 N CA -0.374 52.685 53.050 0.015 0.000 0.931 18 N CB 2.088 40.584 38.487 0.016 0.000 1.193 18 N HN 0.207 nan 8.380 nan 0.000 0.500 19 V N 1.053 120.978 119.914 0.018 0.000 2.644 19 V HA -0.114 3.989 4.120 -0.029 0.000 0.305 19 V C 0.179 176.280 176.094 0.012 0.000 1.053 19 V CA -0.049 62.260 62.300 0.016 0.000 1.186 19 V CB -0.079 31.757 31.823 0.023 0.000 0.895 19 V HN 0.805 nan 8.190 nan 0.000 0.490 20 C N 8.558 127.862 119.300 0.007 0.000 2.203 20 C HA 0.408 4.851 4.460 -0.029 0.000 0.325 20 C C 1.660 176.653 174.990 0.004 0.000 1.156 20 C CA -0.772 58.247 59.018 0.003 0.000 1.597 20 C CB -0.157 27.580 27.740 -0.004 0.000 2.148 20 C HN 1.095 nan 8.230 nan 0.000 0.472 21 R N 3.675 124.179 120.500 0.007 0.000 2.083 21 R HA -0.118 4.205 4.340 -0.029 0.000 0.237 21 R C 2.118 178.421 176.300 0.005 0.000 1.137 21 R CA 2.117 58.222 56.100 0.009 0.000 0.951 21 R CB -0.551 29.755 30.300 0.011 0.000 0.851 21 R HN 0.882 nan 8.270 nan 0.000 0.434 22 A N 0.112 122.932 122.820 -0.000 0.000 1.908 22 A HA -0.151 4.151 4.320 -0.029 0.000 0.218 22 A C 2.347 179.925 177.584 -0.010 0.000 1.181 22 A CA 2.071 54.105 52.037 -0.005 0.000 0.627 22 A CB -0.567 18.428 19.000 -0.009 0.000 0.818 22 A HN 0.417 nan 8.150 nan 0.000 0.445 23 S N -0.702 114.990 115.700 -0.014 0.000 2.383 23 S HA -0.107 4.346 4.470 -0.029 0.000 0.227 23 S C 1.832 176.427 174.600 -0.008 0.000 1.026 23 S CA 1.317 59.504 58.200 -0.022 0.000 0.981 23 S CB -0.368 62.815 63.200 -0.028 0.000 0.818 23 S HN 0.447 nan 8.310 nan 0.000 0.472 24 L N 2.317 123.543 121.223 0.005 0.000 2.017 24 L HA -0.007 4.316 4.340 -0.029 0.000 0.208 24 L C 2.216 179.104 176.870 0.031 0.000 1.073 24 L CA 1.851 56.703 54.840 0.021 0.000 0.745 24 L CB -0.692 41.379 42.059 0.020 0.000 0.894 24 L HN 0.167 nan 8.230 nan 0.000 0.432 25 K N -0.422 119.991 120.400 0.021 0.000 2.063 25 K HA -0.283 4.019 4.320 -0.029 0.000 0.208 25 K C 2.329 178.946 176.600 0.028 0.000 1.048 25 K CA 1.955 58.257 56.287 0.023 0.000 0.928 25 K CB -0.178 32.331 32.500 0.014 0.000 0.713 25 K HN 0.275 nan 8.250 nan 0.000 0.442 26 K N 0.636 121.044 120.400 0.013 0.000 2.063 26 K HA -0.123 4.179 4.320 -0.029 0.000 0.208 26 K C 2.210 178.827 176.600 0.028 0.000 1.048 26 K CA 1.421 57.710 56.287 0.004 0.000 0.928 26 K CB -0.085 32.396 32.500 -0.031 0.000 0.713 26 K HN 0.172 nan 8.250 nan 0.000 0.442 27 L N 0.570 121.815 121.223 0.037 0.000 2.046 27 L HA -0.201 4.122 4.340 -0.029 0.000 0.208 27 L C 2.325 179.321 176.870 0.210 0.000 1.077 27 L CA 1.183 56.085 54.840 0.104 0.000 0.747 27 L CB -0.329 41.802 42.059 0.121 0.000 0.896 27 L HN 0.237 nan 8.230 nan 0.000 0.432 28 I N -0.576 120.088 120.570 0.156 0.000 2.353 28 I HA -0.241 3.912 4.170 -0.029 0.000 0.248 28 I C 2.063 178.245 176.117 0.108 0.000 1.119 28 I CA 0.905 62.297 61.300 0.153 0.000 1.417 28 I CB -0.342 37.708 38.000 0.083 0.000 1.078 28 I HN 0.216 nan 8.210 nan 0.000 0.421 29 D N 0.321 120.766 120.400 0.076 0.000 2.117 29 D HA -0.249 4.374 4.640 -0.029 0.000 0.197 29 D C 1.924 178.252 176.300 0.048 0.000 0.987 29 D CA 1.400 55.429 54.000 0.049 0.000 0.829 29 D CB -0.434 40.389 40.800 0.038 0.000 0.961 29 D HN 0.356 nan 8.370 nan 0.000 0.460 30 Y N 1.478 121.726 120.300 -0.087 0.000 2.114 30 Y HA -0.274 4.259 4.550 -0.028 0.000 0.282 30 Y C 2.316 178.100 175.900 -0.194 0.000 1.165 30 Y CA 1.825 59.823 58.100 -0.170 0.000 1.148 30 Y CB -0.424 37.880 38.460 -0.261 0.000 0.972 30 Y HN 0.150 nan 8.280 nan 0.000 0.504 31 H N -1.222 117.759 119.070 -0.149 0.000 2.462 31 H HA -0.059 4.479 4.556 -0.029 0.000 0.292 31 H C 2.486 177.710 175.328 -0.174 0.000 1.049 31 H CA 1.474 57.377 56.048 -0.241 0.000 1.334 31 H CB -0.336 29.369 29.762 -0.096 0.000 1.404 31 H HN 0.350 nan 8.280 nan 0.000 0.544 32 V N 1.063 120.973 119.914 -0.006 0.000 2.307 32 V HA -0.202 3.900 4.120 -0.029 0.000 0.245 32 V C 2.799 178.857 176.094 -0.061 0.000 1.045 32 V CA 1.572 63.857 62.300 -0.025 0.000 1.024 32 V CB -0.935 30.884 31.823 -0.008 0.000 0.651 32 V HN 0.434 nan 8.190 nan 0.000 0.449 33 A N -0.480 122.292 122.820 -0.081 0.000 1.972 33 A HA -0.172 4.131 4.320 -0.029 0.000 0.219 33 A C 2.362 179.872 177.584 -0.124 0.000 1.169 33 A CA 2.122 54.109 52.037 -0.084 0.000 0.635 33 A CB -0.498 18.465 19.000 -0.061 0.000 0.810 33 A HN 0.521 nan 8.150 nan 0.000 0.446 34 S N -1.764 113.806 115.700 -0.216 0.000 2.527 34 S HA 0.332 4.785 4.470 -0.029 0.000 0.222 34 S C 1.411 175.931 174.600 -0.133 0.000 0.985 34 S CA 0.810 58.869 58.200 -0.235 0.000 0.921 34 S CB 0.057 62.973 63.200 -0.473 0.000 0.772 34 S HN 1.649 nan 8.310 nan 0.000 0.529 35 G N 1.930 110.672 108.800 -0.097 0.000 2.137 35 G HA2 -0.243 3.699 3.960 -0.029 0.000 0.237 35 G HA3 -0.243 3.699 3.960 -0.029 0.000 0.237 35 G C 0.094 174.964 174.900 -0.050 0.000 1.002 35 G CA 0.166 45.229 45.100 -0.062 0.000 0.702 35 G HN 0.441 nan 8.290 nan 0.000 0.515 36 T N 0.904 115.432 114.554 -0.042 0.000 2.928 36 T HA 0.373 4.706 4.350 -0.029 0.000 0.305 36 T C 1.648 176.313 174.700 -0.057 0.000 1.035 36 T CA 0.674 62.757 62.100 -0.028 0.000 1.145 36 T CB 1.393 70.275 68.868 0.023 0.000 0.963 36 T HN 0.212 nan 8.240 nan 0.000 0.545 37 S N 1.473 117.131 115.700 -0.069 0.000 2.414 37 S HA 0.367 4.820 4.470 -0.029 0.000 0.227 37 S C 0.826 175.353 174.600 -0.122 0.000 1.022 37 S CA 0.453 58.601 58.200 -0.088 0.000 0.958 37 S CB 0.077 63.230 63.200 -0.079 0.000 0.797 37 S HN 0.964 nan 8.310 nan 0.000 0.493 38 A N 0.084 122.826 122.820 -0.130 0.000 2.586 38 A HA 0.684 4.987 4.320 -0.029 0.000 0.291 38 A C -1.793 175.696 177.584 -0.158 0.000 1.062 38 A CA -0.752 51.196 52.037 -0.149 0.000 0.666 38 A CB 0.628 19.521 19.000 -0.178 0.000 1.281 38 A HN 0.178 nan 8.150 nan 0.000 0.421 39 I N 0.909 121.390 120.570 -0.148 0.000 2.404 39 I HA 0.445 4.598 4.170 -0.029 0.000 0.293 39 I C -0.632 175.413 176.117 -0.120 0.000 0.992 39 I CA -1.028 60.176 61.300 -0.160 0.000 1.149 39 I CB 1.993 39.907 38.000 -0.143 0.000 1.315 39 I HN 0.331 nan 8.210 nan 0.000 0.446 40 V N 5.139 124.981 119.914 -0.119 0.000 2.364 40 V HA 0.182 4.285 4.120 -0.029 0.000 0.272 40 V C 0.331 176.366 176.094 -0.098 0.000 1.036 40 V CA -0.155 62.085 62.300 -0.099 0.000 0.880 40 V CB 1.287 33.047 31.823 -0.104 0.000 0.991 40 V HN 0.759 nan 8.190 nan 0.000 0.460 41 S N 3.900 119.540 115.700 -0.099 0.000 2.475 41 S HA 0.430 4.883 4.470 -0.029 0.000 0.281 41 S C 0.316 174.847 174.600 -0.116 0.000 1.198 41 S CA -0.399 57.742 58.200 -0.099 0.000 1.063 41 S CB 0.799 63.937 63.200 -0.103 0.000 0.972 41 S HN 1.043 nan 8.310 nan 0.000 0.486 42 V N 3.732 123.561 119.914 -0.141 0.000 5.616 42 V HA -0.209 3.893 4.120 -0.029 0.000 0.301 42 V C 1.092 177.079 176.094 -0.177 0.000 0.564 42 V CA 0.987 63.138 62.300 -0.250 0.000 0.653 42 V CB -2.682 28.774 31.823 -0.613 0.000 0.372 42 V HN 0.953 nan 8.190 nan 0.000 1.029 43 G N 0.482 109.238 108.800 -0.074 0.000 2.494 43 G HA2 0.414 4.356 3.960 -0.029 0.000 0.270 43 G HA3 0.414 4.356 3.960 -0.029 0.000 0.270 43 G C 1.024 175.935 174.900 0.017 0.000 1.423 43 G CA 0.423 45.523 45.100 0.000 0.000 1.055 43 G HN 0.461 nan 8.290 nan 0.000 0.536 44 T N 0.187 114.794 114.554 0.087 0.000 2.665 44 T HA -0.170 4.163 4.350 -0.029 0.000 0.268 44 T C 2.518 177.243 174.700 0.042 0.000 1.035 44 T CA 2.117 64.265 62.100 0.081 0.000 1.151 44 T CB -0.626 68.333 68.868 0.153 0.000 0.862 44 T HN 0.425 nan 8.240 nan 0.000 0.438 45 T N 1.087 115.664 114.554 0.040 0.000 2.881 45 T HA 0.023 4.355 4.350 -0.029 0.000 0.270 45 T C 1.974 176.669 174.700 -0.007 0.000 1.068 45 T CA 1.120 63.230 62.100 0.017 0.000 1.131 45 T CB -0.479 68.398 68.868 0.015 0.000 0.871 45 T HN 0.545 nan 8.240 nan 0.000 0.479 46 G N 0.527 109.312 108.800 -0.024 0.000 3.262 46 G HA2 0.212 4.154 3.960 -0.029 0.000 0.228 46 G HA3 0.212 4.154 3.960 -0.029 0.000 0.228 46 G C 0.058 174.927 174.900 -0.053 0.000 1.197 46 G CA -0.339 44.734 45.100 -0.045 0.000 0.819 46 G HN 0.546 nan 8.290 nan 0.000 0.531 47 E N -0.112 120.069 120.200 -0.032 0.000 2.389 47 E HA -0.272 4.060 4.350 -0.029 0.000 0.243 47 E C 1.837 178.414 176.600 -0.038 0.000 1.154 47 E CA 0.253 56.638 56.400 -0.025 0.000 0.723 47 E CB -1.492 28.199 29.700 -0.015 0.000 1.261 47 E HN 0.629 nan 8.360 nan 0.000 0.390 48 S N -0.927 114.741 115.700 -0.054 0.000 2.402 48 S HA -0.232 4.221 4.470 -0.029 0.000 0.233 48 S C 2.142 176.764 174.600 0.037 0.000 1.030 48 S CA 0.981 59.157 58.200 -0.040 0.000 1.003 48 S CB -0.086 63.115 63.200 0.002 0.000 0.813 48 S HN 0.543 nan 8.310 nan 0.000 0.477 49 A N 1.998 124.817 122.820 -0.003 0.000 1.940 49 A HA -0.050 4.253 4.320 -0.029 0.000 0.219 49 A C 2.437 180.023 177.584 0.002 0.000 1.176 49 A CA 2.040 54.064 52.037 -0.020 0.000 0.631 49 A CB -1.256 17.706 19.000 -0.062 0.000 0.814 49 A HN 0.818 nan 8.150 nan 0.000 0.446 50 T N -3.823 110.735 114.554 0.006 0.000 3.054 50 T HA 0.507 4.840 4.350 -0.029 0.000 0.255 50 T C 0.055 174.770 174.700 0.025 0.000 1.035 50 T CA -0.352 61.753 62.100 0.009 0.000 0.941 50 T CB -0.077 68.792 68.868 0.002 0.000 1.026 50 T HN -0.005 nan 8.240 nan 0.000 0.533 51 L N 4.078 125.328 121.223 0.046 0.000 2.307 51 L HA 0.508 4.830 4.340 -0.029 0.000 0.282 51 L C 0.273 177.213 176.870 0.117 0.000 1.051 51 L CA -0.800 54.087 54.840 0.078 0.000 0.804 51 L CB 1.134 43.243 42.059 0.083 0.000 1.197 51 L HN 0.375 nan 8.230 nan 0.000 0.431 52 N N 0.641 119.401 118.700 0.100 0.000 2.347 52 N HA 0.045 4.768 4.740 -0.029 0.000 0.253 52 N C 0.882 176.520 175.510 0.213 0.000 1.274 52 N CA 0.085 53.186 53.050 0.085 0.000 0.941 52 N CB 0.112 38.618 38.487 0.032 0.000 1.200 52 N HN 0.578 nan 8.380 nan 0.000 0.514 53 H N -1.541 117.582 119.070 0.087 0.000 2.387 53 H HA -0.097 4.442 4.556 -0.029 0.000 0.299 53 H C 0.463 175.823 175.328 0.053 0.000 1.090 53 H CA 1.147 57.229 56.048 0.055 0.000 1.332 53 H CB 0.272 30.024 29.762 -0.016 0.000 1.386 53 H HN 0.594 nan 8.280 nan 0.000 0.516 54 D N 0.661 121.164 120.400 0.171 0.000 2.097 54 D HA -0.121 4.502 4.640 -0.029 0.000 0.197 54 D C 1.901 178.281 176.300 0.134 0.000 0.984 54 D CA 0.984 55.048 54.000 0.108 0.000 0.826 54 D CB -0.131 40.711 40.800 0.069 0.000 0.973 54 D HN 0.532 nan 8.370 nan 0.000 0.460 55 E N -0.218 120.069 120.200 0.146 0.000 2.110 55 E HA -0.194 4.139 4.350 -0.029 0.000 0.193 55 E C 2.011 178.735 176.600 0.206 0.000 0.988 55 E CA 0.755 57.239 56.400 0.141 0.000 0.804 55 E CB -0.155 29.611 29.700 0.110 0.000 0.745 55 E HN 0.518 nan 8.360 nan 0.000 0.458 56 H N 0.088 119.243 119.070 0.140 0.000 2.293 56 H HA -0.097 4.442 4.556 -0.029 0.000 0.300 56 H C 2.130 177.589 175.328 0.218 0.000 1.082 56 H CA 1.329 57.479 56.048 0.170 0.000 1.308 56 H CB 0.048 29.942 29.762 0.220 0.000 1.375 56 H HN 0.174 nan 8.280 nan 0.000 0.495 57 A N 0.866 123.935 122.820 0.415 0.000 1.908 57 A HA -0.235 4.067 4.320 -0.029 0.000 0.218 57 A C 2.034 179.795 177.584 0.294 0.000 1.181 57 A CA 2.010 54.282 52.037 0.392 0.000 0.627 57 A CB -0.621 18.425 19.000 0.077 0.000 0.818 57 A HN 0.575 nan 8.150 nan 0.000 0.445 58 D N -0.375 120.140 120.400 0.192 0.000 2.116 58 D HA -0.131 4.492 4.640 -0.029 0.000 0.193 58 D C 2.030 178.406 176.300 0.126 0.000 0.998 58 D CA 1.548 55.628 54.000 0.133 0.000 0.836 58 D CB -0.463 40.396 40.800 0.098 0.000 0.951 58 D HN 0.222 nan 8.370 nan 0.000 0.449 59 V N 0.322 120.316 119.914 0.133 0.000 2.307 59 V HA -0.206 3.897 4.120 -0.029 0.000 0.245 59 V C 2.637 178.778 176.094 0.077 0.000 1.045 59 V CA 1.047 63.398 62.300 0.085 0.000 1.024 59 V CB -0.494 31.361 31.823 0.054 0.000 0.651 59 V HN 0.066 nan 8.190 nan 0.000 0.449 60 V N -0.348 119.636 119.914 0.117 0.000 2.282 60 V HA -0.338 3.764 4.120 -0.029 0.000 0.249 60 V C 2.528 178.658 176.094 0.060 0.000 1.057 60 V CA 2.144 64.468 62.300 0.039 0.000 1.032 60 V CB -0.680 31.097 31.823 -0.076 0.000 0.645 60 V HN 0.419 nan 8.190 nan 0.000 0.447 61 M N -1.301 118.380 119.600 0.135 0.000 2.175 61 M HA -0.142 4.321 4.480 -0.029 0.000 0.264 61 M C 2.149 178.490 176.300 0.067 0.000 1.063 61 M CA 1.815 57.182 55.300 0.112 0.000 1.119 61 M CB -1.060 31.619 32.600 0.131 0.000 1.377 61 M HN 0.408 nan 8.290 nan 0.000 0.415 62 M N -0.308 119.328 119.600 0.061 0.000 2.132 62 M HA -0.154 4.309 4.480 -0.029 0.000 0.263 62 M C 1.845 178.163 176.300 0.029 0.000 1.065 62 M CA 1.497 56.822 55.300 0.042 0.000 1.122 62 M CB -0.148 32.477 32.600 0.042 0.000 1.365 62 M HN 0.191 nan 8.290 nan 0.000 0.411 63 T N 1.469 116.037 114.554 0.023 0.000 2.708 63 T HA -0.168 4.165 4.350 -0.029 0.000 0.266 63 T C 1.605 176.308 174.700 0.004 0.000 1.037 63 T CA 1.465 63.570 62.100 0.009 0.000 1.146 63 T CB -0.362 68.501 68.868 -0.008 0.000 0.865 63 T HN 0.281 nan 8.240 nan 0.000 0.435 64 L N 1.565 122.791 121.223 0.004 0.000 1.994 64 L HA -0.066 4.257 4.340 -0.029 0.000 0.208 64 L C 2.188 179.064 176.870 0.010 0.000 1.071 64 L CA 1.977 56.819 54.840 0.003 0.000 0.745 64 L CB -0.939 41.127 42.059 0.013 0.000 0.892 64 L HN 0.230 nan 8.230 nan 0.000 0.431 65 D N -1.023 119.388 120.400 0.019 0.000 2.106 65 D HA -0.251 4.372 4.640 -0.029 0.000 0.191 65 D C 2.228 178.536 176.300 0.013 0.000 0.997 65 D CA 1.830 55.841 54.000 0.018 0.000 0.834 65 D CB -0.187 40.627 40.800 0.023 0.000 0.956 65 D HN 0.385 nan 8.370 nan 0.000 0.448 66 L N -0.042 121.190 121.223 0.015 0.000 2.083 66 L HA -0.115 4.208 4.340 -0.029 0.000 0.209 66 L C 2.621 179.498 176.870 0.012 0.000 1.083 66 L CA 1.049 55.898 54.840 0.015 0.000 0.752 66 L CB -0.530 41.541 42.059 0.019 0.000 0.899 66 L HN 0.129 nan 8.230 nan 0.000 0.433 67 A N -0.739 122.085 122.820 0.007 0.000 1.933 67 A HA -0.263 4.040 4.320 -0.029 0.000 0.218 67 A C 1.176 178.758 177.584 -0.003 0.000 1.175 67 A CA 1.377 53.414 52.037 0.000 0.000 0.628 67 A CB -0.423 18.570 19.000 -0.012 0.000 0.814 67 A HN 0.544 nan 8.150 nan 0.000 0.444 68 D N -2.921 117.478 120.400 -0.001 0.000 2.689 68 D HA -0.117 4.506 4.640 -0.029 0.000 0.237 68 D C 0.926 177.222 176.300 -0.007 0.000 1.148 68 D CA 1.845 55.844 54.000 -0.002 0.000 0.656 68 D CB -1.599 39.201 40.800 0.001 0.000 1.050 68 D HN 1.450 nan 8.370 nan 0.000 0.426 69 G N -0.287 108.506 108.800 -0.012 0.000 2.196 69 G HA2 -0.454 3.489 3.960 -0.029 0.000 0.268 69 G HA3 -0.454 3.489 3.960 -0.029 0.000 0.268 69 G C 1.249 176.133 174.900 -0.025 0.000 0.975 69 G CA 0.840 45.928 45.100 -0.019 0.000 0.648 69 G HN 0.591 nan 8.290 nan 0.000 0.538 70 R N -0.670 119.816 120.500 -0.022 0.000 2.161 70 R HA 0.460 4.782 4.340 -0.029 0.000 0.213 70 R C 1.156 177.435 176.300 -0.036 0.000 1.055 70 R CA 1.166 57.251 56.100 -0.025 0.000 0.996 70 R CB 0.520 30.810 30.300 -0.016 0.000 0.901 70 R HN 0.557 nan 8.270 nan 0.000 0.456 71 I N 1.034 121.579 120.570 -0.041 0.000 2.644 71 I HA 0.319 4.472 4.170 -0.029 0.000 0.291 71 I C -2.798 173.273 176.117 -0.075 0.000 1.180 71 I CA -2.828 58.437 61.300 -0.059 0.000 1.040 71 I CB 2.580 40.553 38.000 -0.045 0.000 1.255 71 I HN -0.178 nan 8.210 nan 0.000 0.422 72 P HA 0.188 nan 4.420 nan 0.000 0.268 72 P C -1.226 176.004 177.300 -0.117 0.000 1.204 72 P CA -0.145 62.877 63.100 -0.130 0.000 0.768 72 P CB 0.842 32.413 31.700 -0.213 0.000 0.842 73 V N 5.063 124.921 119.914 -0.092 0.000 2.487 73 V HA 0.389 4.491 4.120 -0.029 0.000 0.298 73 V C 0.192 176.242 176.094 -0.074 0.000 1.028 73 V CA -0.460 61.790 62.300 -0.084 0.000 0.860 73 V CB 1.483 33.264 31.823 -0.071 0.000 0.991 73 V HN 0.384 nan 8.190 nan 0.000 0.427 74 I N 3.889 124.417 120.570 -0.070 0.000 2.377 74 I HA 0.671 4.824 4.170 -0.029 0.000 0.293 74 I C 0.530 176.585 176.117 -0.102 0.000 0.987 74 I CA -0.469 60.808 61.300 -0.038 0.000 1.185 74 I CB 1.827 39.842 38.000 0.026 0.000 1.341 74 I HN 0.673 nan 8.210 nan 0.000 0.455 75 A N 4.718 127.440 122.820 -0.162 0.000 2.328 75 A HA 0.629 4.931 4.320 -0.029 0.000 0.284 75 A C 0.521 178.057 177.584 -0.079 0.000 1.160 75 A CA -0.408 51.471 52.037 -0.262 0.000 0.818 75 A CB 0.352 18.921 19.000 -0.718 0.000 1.087 75 A HN 0.861 nan 8.150 nan 0.000 0.504 76 G N 1.176 109.981 108.800 0.009 0.000 2.343 76 G HA2 0.402 4.345 3.960 -0.029 0.000 0.254 76 G HA3 0.402 4.345 3.960 -0.029 0.000 0.254 76 G C 0.660 175.724 174.900 0.272 0.000 1.277 76 G CA 0.579 45.758 45.100 0.131 0.000 0.909 76 G HN 1.246 nan 8.290 nan 0.000 0.502 77 T N -0.271 114.427 114.554 0.241 0.000 3.209 77 T HA 0.356 4.689 4.350 -0.029 0.000 0.295 77 T C 1.011 175.858 174.700 0.246 0.000 0.977 77 T CA 0.208 62.445 62.100 0.230 0.000 0.922 77 T CB 0.436 69.418 68.868 0.189 0.000 1.152 77 T HN 0.729 nan 8.240 nan 0.000 0.527 78 G N 0.912 109.902 108.800 0.317 0.000 2.441 78 G HA2 0.560 4.503 3.960 -0.029 0.000 0.243 78 G HA3 0.560 4.503 3.960 -0.029 0.000 0.243 78 G C -0.264 174.865 174.900 0.381 0.000 1.281 78 G CA -0.016 45.305 45.100 0.367 0.000 0.854 78 G HN 0.894 nan 8.290 nan 0.000 0.560 79 A N 1.948 124.970 122.820 0.336 0.000 2.574 79 A HA 0.579 4.882 4.320 -0.029 0.000 0.297 79 A C 0.558 178.129 177.584 -0.022 0.000 1.062 79 A CA -0.522 51.675 52.037 0.267 0.000 0.686 79 A CB 1.341 20.483 19.000 0.237 0.000 1.285 79 A HN 0.757 nan 8.150 nan 0.000 0.403 80 N N 0.610 119.087 118.700 -0.370 0.000 2.412 80 N HA 0.242 4.965 4.740 -0.029 0.000 0.184 80 N C 0.266 175.606 175.510 -0.282 0.000 1.101 80 N CA 0.849 53.536 53.050 -0.606 0.000 0.881 80 N CB 0.269 38.118 38.487 -1.063 0.000 0.969 80 N HN 0.903 nan 8.380 nan 0.000 0.459 81 A N -0.284 122.479 122.820 -0.094 0.000 2.303 81 A HA 0.546 4.849 4.320 -0.029 0.000 0.320 81 A C 0.960 178.589 177.584 0.075 0.000 1.192 81 A CA -0.589 51.437 52.037 -0.018 0.000 0.821 81 A CB 0.769 19.765 19.000 -0.007 0.000 1.188 81 A HN 0.147 nan 8.150 nan 0.000 0.492 82 T N 2.249 116.864 114.554 0.101 0.000 2.684 82 T HA -0.179 4.153 4.350 -0.029 0.000 0.267 82 T C 2.290 176.951 174.700 -0.066 0.000 1.036 82 T CA 2.273 64.404 62.100 0.053 0.000 1.148 82 T CB -0.278 68.614 68.868 0.040 0.000 0.863 82 T HN 0.933 nan 8.240 nan 0.000 0.436 83 A N 1.366 124.154 122.820 -0.054 0.000 1.917 83 A HA -0.176 4.127 4.320 -0.029 0.000 0.219 83 A C 2.211 179.761 177.584 -0.055 0.000 1.182 83 A CA 1.911 53.901 52.037 -0.079 0.000 0.633 83 A CB -0.565 18.404 19.000 -0.050 0.000 0.819 83 A HN 0.467 nan 8.150 nan 0.000 0.448 84 E N -0.494 119.707 120.200 0.001 0.000 2.216 84 E HA 0.135 4.468 4.350 -0.029 0.000 0.192 84 E C 2.164 178.788 176.600 0.040 0.000 0.988 84 E CA 0.943 57.378 56.400 0.059 0.000 0.834 84 E CB -0.297 29.478 29.700 0.126 0.000 0.772 84 E HN 0.587 nan 8.360 nan 0.000 0.479 85 A N 0.460 123.292 122.820 0.020 0.000 1.898 85 A HA -0.117 4.186 4.320 -0.029 0.000 0.216 85 A C 2.150 179.691 177.584 -0.070 0.000 1.181 85 A CA 0.906 52.941 52.037 -0.003 0.000 0.620 85 A CB -0.494 18.495 19.000 -0.017 0.000 0.819 85 A HN 0.186 nan 8.150 nan 0.000 0.442 86 I N -0.468 120.025 120.570 -0.128 0.000 2.179 86 I HA -0.231 3.921 4.170 -0.029 0.000 0.242 86 I C 2.900 178.942 176.117 -0.125 0.000 1.088 86 I CA 1.576 62.778 61.300 -0.164 0.000 1.357 86 I CB -0.211 37.589 38.000 -0.333 0.000 1.051 86 I HN 0.457 nan 8.210 nan 0.000 0.409 87 S N 1.041 116.671 115.700 -0.117 0.000 2.356 87 S HA -0.200 4.253 4.470 -0.029 0.000 0.223 87 S C 2.071 176.562 174.600 -0.181 0.000 1.032 87 S CA 1.330 59.461 58.200 -0.115 0.000 1.005 87 S CB -0.377 62.783 63.200 -0.067 0.000 0.867 87 S HN 0.322 nan 8.310 nan 0.000 0.449 88 L N 1.783 122.871 121.223 -0.225 0.000 2.046 88 L HA -0.011 4.312 4.340 -0.029 0.000 0.208 88 L C 2.468 179.199 176.870 -0.233 0.000 1.077 88 L CA 2.421 57.044 54.840 -0.362 0.000 0.747 88 L CB -1.492 40.296 42.059 -0.452 0.000 0.896 88 L HN 0.329 nan 8.230 nan 0.000 0.432 89 T N -0.736 113.779 114.554 -0.065 0.000 2.720 89 T HA -0.248 4.085 4.350 -0.029 0.000 0.268 89 T C 1.808 176.500 174.700 -0.012 0.000 1.037 89 T CA 1.820 63.953 62.100 0.056 0.000 1.144 89 T CB -0.222 68.677 68.868 0.052 0.000 0.864 89 T HN 0.481 nan 8.240 nan 0.000 0.444 90 Q N 0.310 120.058 119.800 -0.086 0.000 2.226 90 Q HA -0.007 4.316 4.340 -0.029 0.000 0.204 90 Q C 2.518 178.414 176.000 -0.173 0.000 0.975 90 Q CA 0.893 56.646 55.803 -0.083 0.000 0.866 90 Q CB -0.150 28.549 28.738 -0.066 0.000 0.915 90 Q HN 0.433 nan 8.270 nan 0.000 0.440 91 R N -0.456 119.820 120.500 -0.372 0.000 2.159 91 R HA -0.134 4.188 4.340 -0.029 0.000 0.237 91 R C 1.213 177.181 176.300 -0.553 0.000 1.131 91 R CA 1.268 57.022 56.100 -0.576 0.000 0.982 91 R CB -0.006 29.700 30.300 -0.990 0.000 0.868 91 R HN 0.287 nan 8.270 nan 0.000 0.453 92 F N -0.246 119.686 119.950 -0.029 0.000 2.731 92 F HA 0.169 4.679 4.527 -0.028 0.000 0.298 92 F C 0.433 176.234 175.800 0.002 0.000 1.106 92 F CA -0.916 57.078 58.000 -0.009 0.000 1.329 92 F CB 0.056 39.053 39.000 -0.005 0.000 1.100 92 F HN -0.201 nan 8.300 nan 0.000 0.592 93 N N 1.668 120.433 118.700 0.108 0.000 2.356 93 N HA -0.104 4.618 4.740 -0.029 0.000 0.252 93 N C 0.094 175.642 175.510 0.063 0.000 1.241 93 N CA 0.890 53.985 53.050 0.075 0.000 0.861 93 N CB -0.076 38.434 38.487 0.038 0.000 1.075 93 N HN 0.174 nan 8.380 nan 0.000 0.461 94 D N -0.887 119.549 120.400 0.059 0.000 2.751 94 D HA -0.172 4.451 4.640 -0.029 0.000 0.233 94 D C 0.507 176.840 176.300 0.056 0.000 1.149 94 D CA 1.227 55.255 54.000 0.047 0.000 0.682 94 D CB -1.230 39.588 40.800 0.030 0.000 1.068 94 D HN 0.619 nan 8.370 nan 0.000 0.429 95 S N -2.002 113.748 115.700 0.082 0.000 2.506 95 S HA 0.399 4.852 4.470 -0.029 0.000 0.219 95 S C 1.712 176.355 174.600 0.072 0.000 1.031 95 S CA 1.148 59.405 58.200 0.095 0.000 0.911 95 S CB 1.500 64.804 63.200 0.172 0.000 0.812 95 S HN 0.832 nan 8.310 nan 0.000 0.497 96 G N 1.940 110.775 108.800 0.058 0.000 2.231 96 G HA2 -0.188 3.755 3.960 -0.029 0.000 0.206 96 G HA3 -0.188 3.755 3.960 -0.029 0.000 0.206 96 G C 0.143 175.057 174.900 0.023 0.000 0.996 96 G CA -0.215 44.906 45.100 0.035 0.000 0.645 96 G HN 1.069 nan 8.290 nan 0.000 0.498 97 I N 0.402 120.990 120.570 0.031 0.000 2.754 97 I HA 0.515 4.668 4.170 -0.029 0.000 0.285 97 I C 1.778 177.913 176.117 0.030 0.000 1.166 97 I CA -0.187 61.114 61.300 0.001 0.000 1.417 97 I CB 1.239 39.211 38.000 -0.047 0.000 1.382 97 I HN 0.332 nan 8.210 nan 0.000 0.588 98 V N 1.945 121.876 119.914 0.029 0.000 3.506 98 V HA 0.599 4.702 4.120 -0.029 0.000 0.263 98 V C 0.836 177.065 176.094 0.225 0.000 1.203 98 V CA 0.728 63.078 62.300 0.084 0.000 1.133 98 V CB -1.054 30.757 31.823 -0.020 0.000 0.802 98 V HN 1.164 nan 8.190 nan 0.000 0.459 99 G N -1.753 107.154 108.800 0.179 0.000 2.441 99 G HA2 0.482 4.425 3.960 -0.029 0.000 0.294 99 G HA3 0.482 4.425 3.960 -0.029 0.000 0.294 99 G C -1.683 173.260 174.900 0.071 0.000 1.393 99 G CA -0.011 45.186 45.100 0.161 0.000 0.796 99 G HN 0.233 nan 8.290 nan 0.000 0.494 100 C N -0.482 118.837 119.300 0.031 0.000 2.507 100 C HA 0.768 5.211 4.460 -0.029 0.000 0.319 100 C C -0.243 174.759 174.990 0.020 0.000 1.208 100 C CA -0.593 58.443 59.018 0.030 0.000 1.619 100 C CB 0.877 28.657 27.740 0.066 0.000 2.230 100 C HN 0.779 nan 8.230 nan 0.000 0.492 101 L N 2.602 123.848 121.223 0.039 0.000 2.276 101 L HA 0.598 4.920 4.340 -0.029 0.000 0.286 101 L C 0.087 177.055 176.870 0.163 0.000 1.024 101 L CA 0.586 55.455 54.840 0.048 0.000 0.826 101 L CB 1.121 43.167 42.059 -0.022 0.000 1.211 101 L HN 0.798 nan 8.230 nan 0.000 0.422 102 T N 4.732 119.420 114.554 0.223 0.000 2.833 102 T HA 0.389 4.722 4.350 -0.029 0.000 0.297 102 T C -0.738 174.278 174.700 0.526 0.000 1.015 102 T CA -0.343 61.981 62.100 0.373 0.000 0.963 102 T CB 0.805 69.909 68.868 0.393 0.000 0.955 102 T HN 0.412 nan 8.240 nan 0.000 0.449 103 V N 6.411 126.636 119.914 0.518 0.000 2.775 103 V HA 0.441 4.544 4.120 -0.029 0.000 0.299 103 V C 1.034 177.410 176.094 0.470 0.000 1.062 103 V CA -0.085 62.470 62.300 0.426 0.000 1.063 103 V CB 1.193 33.177 31.823 0.270 0.000 0.994 103 V HN 1.112 nan 8.190 nan 0.000 0.483 104 T N 5.805 120.605 114.554 0.410 0.000 2.908 104 T HA 0.142 4.475 4.350 -0.029 0.000 0.301 104 T C -2.466 172.227 174.700 -0.010 0.000 1.019 104 T CA -0.917 61.324 62.100 0.234 0.000 1.152 104 T CB 0.406 69.384 68.868 0.184 0.000 0.966 104 T HN 0.611 nan 8.240 nan 0.000 0.540 105 P HA 0.024 nan 4.420 nan 0.000 0.259 105 P C -0.563 176.576 177.300 -0.268 0.000 1.163 105 P CA 0.265 63.080 63.100 -0.475 0.000 0.760 105 P CB -0.207 31.137 31.700 -0.593 0.000 0.762 106 Y N 2.292 122.582 120.300 -0.017 0.000 2.403 106 Y HA 0.413 4.945 4.550 -0.029 0.000 0.323 106 Y C 1.515 177.490 175.900 0.124 0.000 1.226 106 Y CA -1.137 56.985 58.100 0.037 0.000 1.235 106 Y CB 0.206 38.698 38.460 0.054 0.000 1.248 106 Y HN 0.526 nan 8.280 nan 0.000 0.489 107 Y N 0.999 121.361 120.300 0.104 0.000 2.749 107 Y HA -0.461 4.072 4.550 -0.029 0.000 0.482 107 Y C 1.390 177.281 175.900 -0.016 0.000 1.210 107 Y CA 2.387 60.523 58.100 0.060 0.000 2.729 107 Y CB -1.507 37.025 38.460 0.119 0.000 0.974 107 Y HN 0.812 nan 8.280 nan 0.000 0.548 108 N N 1.648 120.319 118.700 -0.049 0.000 2.467 108 N HA 0.033 4.756 4.740 -0.029 0.000 0.184 108 N C -0.014 175.413 175.510 -0.139 0.000 1.106 108 N CA 1.064 54.040 53.050 -0.124 0.000 0.892 108 N CB -0.387 38.065 38.487 -0.059 0.000 0.969 108 N HN 0.588 nan 8.380 nan 0.000 0.454 109 R N 0.353 120.779 120.500 -0.124 0.000 3.059 109 R HA -0.103 4.220 4.340 -0.029 0.000 0.251 109 R C -2.048 174.201 176.300 -0.085 0.000 0.886 109 R CA 0.302 56.344 56.100 -0.097 0.000 0.634 109 R CB -1.695 28.545 30.300 -0.100 0.000 1.282 109 R HN 0.478 nan 8.270 nan 0.000 0.487 110 P HA 0.045 nan 4.420 nan 0.000 0.273 110 P C 0.219 177.496 177.300 -0.039 0.000 1.250 110 P CA -0.345 62.709 63.100 -0.077 0.000 0.793 110 P CB 0.678 32.309 31.700 -0.115 0.000 1.011 111 S N 0.325 116.013 115.700 -0.019 0.000 2.634 111 S HA 0.054 4.507 4.470 -0.029 0.000 0.261 111 S C 1.385 176.002 174.600 0.028 0.000 1.271 111 S CA -0.515 57.686 58.200 0.002 0.000 0.985 111 S CB 0.288 63.490 63.200 0.004 0.000 0.968 111 S HN 0.385 nan 8.310 nan 0.000 0.568 112 Q N 0.493 120.316 119.800 0.039 0.000 2.096 112 Q HA -0.164 4.159 4.340 -0.029 0.000 0.204 112 Q C 2.068 178.131 176.000 0.105 0.000 0.982 112 Q CA 2.062 57.907 55.803 0.070 0.000 0.850 112 Q CB -0.803 27.963 28.738 0.048 0.000 0.901 112 Q HN 0.937 nan 8.270 nan 0.000 0.422 113 E N 0.265 120.510 120.200 0.075 0.000 2.058 113 E HA -0.136 4.197 4.350 -0.029 0.000 0.194 113 E C 1.985 178.674 176.600 0.149 0.000 0.997 113 E CA 1.652 58.117 56.400 0.107 0.000 0.801 113 E CB -0.779 28.954 29.700 0.056 0.000 0.746 113 E HN 0.384 nan 8.360 nan 0.000 0.450 114 G N 0.643 109.492 108.800 0.081 0.000 2.440 114 G HA2 -0.246 3.696 3.960 -0.029 0.000 0.218 114 G HA3 -0.246 3.696 3.960 -0.029 0.000 0.218 114 G C 1.630 176.562 174.900 0.053 0.000 1.154 114 G CA 1.038 46.166 45.100 0.048 0.000 0.767 114 G HN 0.311 nan 8.290 nan 0.000 0.552 115 L N -1.087 120.182 121.223 0.078 0.000 2.017 115 L HA -0.076 4.246 4.340 -0.029 0.000 0.208 115 L C 2.575 179.598 176.870 0.256 0.000 1.073 115 L CA 1.378 56.284 54.840 0.110 0.000 0.745 115 L CB -0.565 41.616 42.059 0.203 0.000 0.894 115 L HN 0.303 nan 8.230 nan 0.000 0.432 116 Y N 0.878 121.275 120.300 0.163 0.000 2.128 116 Y HA -0.313 4.220 4.550 -0.029 0.000 0.284 116 Y C 2.804 178.790 175.900 0.142 0.000 1.154 116 Y CA 1.697 59.900 58.100 0.172 0.000 1.149 116 Y CB -0.155 38.368 38.460 0.104 0.000 0.976 116 Y HN 0.166 nan 8.280 nan 0.000 0.505 117 Q N -0.899 118.961 119.800 0.099 0.000 2.119 117 Q HA -0.229 4.094 4.340 -0.029 0.000 0.201 117 Q C 2.161 178.132 176.000 -0.048 0.000 0.972 117 Q CA 1.928 57.723 55.803 -0.012 0.000 0.847 117 Q CB -0.783 28.003 28.738 0.079 0.000 0.903 117 Q HN 0.712 nan 8.270 nan 0.000 0.433 118 H N 0.002 118.981 119.070 -0.151 0.000 2.270 118 H HA -0.105 4.434 4.556 -0.029 0.000 0.299 118 H C 1.676 176.855 175.328 -0.248 0.000 1.077 118 H CA 1.950 57.838 56.048 -0.267 0.000 1.294 118 H CB -0.358 29.129 29.762 -0.457 0.000 1.371 118 H HN 0.165 nan 8.280 nan 0.000 0.491 119 F N 0.401 120.322 119.950 -0.048 0.000 2.206 119 F HA -0.013 4.497 4.527 -0.028 0.000 0.298 119 F C 2.705 178.408 175.800 -0.162 0.000 1.090 119 F CA 0.932 58.867 58.000 -0.108 0.000 1.323 119 F CB -0.098 38.911 39.000 0.014 0.000 1.028 119 F HN 0.142 nan 8.300 nan 0.000 0.492 120 K N 0.983 121.326 120.400 -0.094 0.000 2.032 120 K HA -0.221 4.082 4.320 -0.029 0.000 0.209 120 K C 2.252 178.804 176.600 -0.080 0.000 1.048 120 K CA 1.441 57.610 56.287 -0.196 0.000 0.927 120 K CB -0.331 31.882 32.500 -0.478 0.000 0.712 120 K HN 0.203 nan 8.250 nan 0.000 0.441 121 A N 1.253 124.028 122.820 -0.075 0.000 1.877 121 A HA -0.131 4.172 4.320 -0.029 0.000 0.216 121 A C 2.109 179.740 177.584 0.079 0.000 1.186 121 A CA 1.565 53.611 52.037 0.015 0.000 0.620 121 A CB -0.607 18.371 19.000 -0.038 0.000 0.822 121 A HN 0.367 nan 8.150 nan 0.000 0.443 122 I N -0.067 120.466 120.570 -0.063 0.000 2.118 122 I HA -0.353 3.800 4.170 -0.029 0.000 0.241 122 I C 2.982 179.138 176.117 0.064 0.000 1.070 122 I CA 1.350 62.628 61.300 -0.036 0.000 1.327 122 I CB -0.397 37.551 38.000 -0.086 0.000 1.034 122 I HN 0.364 nan 8.210 nan 0.000 0.405 123 A N 0.132 122.984 122.820 0.054 0.000 1.940 123 A HA -0.232 4.071 4.320 -0.029 0.000 0.219 123 A C 2.176 179.782 177.584 0.036 0.000 1.176 123 A CA 1.721 53.785 52.037 0.045 0.000 0.631 123 A CB -0.614 18.404 19.000 0.029 0.000 0.814 123 A HN 0.492 nan 8.150 nan 0.000 0.446 124 E N -1.337 118.887 120.200 0.039 0.000 2.338 124 E HA -0.146 4.186 4.350 -0.029 0.000 0.197 124 E C 0.593 177.116 176.600 -0.128 0.000 1.007 124 E CA 0.851 57.228 56.400 -0.039 0.000 0.849 124 E CB -0.110 29.551 29.700 -0.065 0.000 0.774 124 E HN 0.832 nan 8.360 nan 0.000 0.506 125 H N -1.117 117.939 119.070 -0.023 0.000 2.507 125 H HA 0.229 4.768 4.556 -0.029 0.000 0.294 125 H C -0.423 174.898 175.328 -0.011 0.000 1.064 125 H CA 0.257 56.293 56.048 -0.020 0.000 1.138 125 H CB 0.907 30.651 29.762 -0.030 0.000 1.515 125 H HN -0.125 nan 8.280 nan 0.000 0.547 126 T N -1.453 113.141 114.554 0.066 0.000 2.840 126 T HA 0.124 4.457 4.350 -0.029 0.000 0.317 126 T C -0.414 174.304 174.700 0.030 0.000 1.401 126 T CA -0.660 61.471 62.100 0.053 0.000 1.028 126 T CB 1.399 70.307 68.868 0.067 0.000 1.317 126 T HN 0.032 nan 8.240 nan 0.000 0.495 127 D N 1.300 121.719 120.400 0.031 0.000 2.407 127 D HA 0.255 4.878 4.640 -0.029 0.000 0.208 127 D C 0.611 176.930 176.300 0.031 0.000 1.083 127 D CA 0.138 54.153 54.000 0.024 0.000 0.844 127 D CB 0.322 41.135 40.800 0.022 0.000 0.967 127 D HN 0.413 nan 8.370 nan 0.000 0.506 128 L N 2.333 123.582 121.223 0.043 0.000 2.453 128 L HA 0.131 4.454 4.340 -0.029 0.000 0.272 128 L C -2.048 174.832 176.870 0.017 0.000 1.182 128 L CA -1.365 53.504 54.840 0.048 0.000 0.858 128 L CB 0.135 42.235 42.059 0.069 0.000 1.120 128 L HN -0.310 nan 8.230 nan 0.000 0.474 129 P HA -0.047 nan 4.420 nan 0.000 0.264 129 P C -1.080 176.142 177.300 -0.130 0.000 1.183 129 P CA 0.174 63.210 63.100 -0.107 0.000 0.763 129 P CB 0.409 31.994 31.700 -0.191 0.000 0.807 130 Q N 2.850 122.562 119.800 -0.146 0.000 2.322 130 Q HA 0.452 4.774 4.340 -0.029 0.000 0.265 130 Q C -0.271 175.609 176.000 -0.199 0.000 0.985 130 Q CA -0.421 55.315 55.803 -0.112 0.000 0.849 130 Q CB 1.728 30.445 28.738 -0.036 0.000 1.274 130 Q HN 0.443 nan 8.270 nan 0.000 0.449 131 I N 3.558 124.019 120.570 -0.183 0.000 2.330 131 I HA 0.246 4.399 4.170 -0.029 0.000 0.289 131 I C 0.135 176.184 176.117 -0.114 0.000 1.001 131 I CA -0.504 60.674 61.300 -0.203 0.000 1.193 131 I CB 0.898 38.775 38.000 -0.204 0.000 1.345 131 I HN 0.311 nan 8.210 nan 0.000 0.461 132 L N 5.972 127.100 121.223 -0.158 0.000 2.467 132 L HA 0.153 4.476 4.340 -0.029 0.000 0.270 132 L C -0.702 176.201 176.870 0.055 0.000 1.205 132 L CA -0.033 54.682 54.840 -0.208 0.000 0.828 132 L CB 0.106 41.963 42.059 -0.336 0.000 1.101 132 L HN 0.472 nan 8.230 nan 0.000 0.479 133 Y N 2.528 122.816 120.300 -0.021 0.000 2.331 133 Y HA 0.383 4.916 4.550 -0.028 0.000 0.326 133 Y C -0.985 174.981 175.900 0.110 0.000 1.020 133 Y CA -1.824 56.310 58.100 0.057 0.000 1.136 133 Y CB 1.398 39.911 38.460 0.088 0.000 1.157 133 Y HN 0.569 nan 8.280 nan 0.000 0.444 134 N N 4.249 123.053 118.700 0.173 0.000 2.446 134 N HA 0.538 5.261 4.740 -0.029 0.000 0.265 134 N C -1.927 173.547 175.510 -0.059 0.000 0.975 134 N CA -0.279 52.786 53.050 0.024 0.000 0.928 134 N CB 1.646 40.191 38.487 0.096 0.000 1.160 134 N HN 0.426 nan 8.380 nan 0.000 0.495 135 V N 6.789 126.593 119.914 -0.182 0.000 2.666 135 V HA 0.404 4.507 4.120 -0.029 0.000 0.261 135 V C -2.138 173.909 176.094 -0.080 0.000 0.892 135 V CA -1.421 60.793 62.300 -0.145 0.000 0.937 135 V CB 1.480 33.135 31.823 -0.280 0.000 1.063 135 V HN 0.624 nan 8.190 nan 0.000 0.494 136 P HA -0.110 nan 4.420 nan 0.000 0.221 136 P C 1.714 179.012 177.300 -0.003 0.000 1.145 136 P CA 1.932 65.027 63.100 -0.008 0.000 0.795 136 P CB 0.202 31.904 31.700 0.005 0.000 0.775 137 S N -1.237 114.458 115.700 -0.009 0.000 2.453 137 S HA -0.021 4.431 4.470 -0.029 0.000 0.231 137 S C 1.870 176.474 174.600 0.008 0.000 1.005 137 S CA 0.569 58.769 58.200 -0.001 0.000 0.949 137 S CB -0.572 62.622 63.200 -0.009 0.000 0.774 137 S HN 0.152 nan 8.310 nan 0.000 0.510 138 R N 0.784 121.283 120.500 -0.000 0.000 2.156 138 R HA 0.090 4.413 4.340 -0.029 0.000 0.207 138 R C 2.375 178.699 176.300 0.039 0.000 1.040 138 R CA 1.414 57.519 56.100 0.008 0.000 1.013 138 R CB -0.271 30.018 30.300 -0.017 0.000 0.931 138 R HN 0.701 nan 8.270 nan 0.000 0.465 139 T N -3.842 110.738 114.554 0.042 0.000 3.037 139 T HA 0.179 4.512 4.350 -0.029 0.000 0.252 139 T C 1.501 176.250 174.700 0.082 0.000 1.073 139 T CA 0.617 62.781 62.100 0.106 0.000 1.091 139 T CB 0.798 69.712 68.868 0.077 0.000 0.935 139 T HN 0.319 nan 8.240 nan 0.000 0.488 140 G N 1.093 109.917 108.800 0.039 0.000 2.162 140 G HA2 -0.276 3.667 3.960 -0.029 0.000 0.260 140 G HA3 -0.276 3.667 3.960 -0.029 0.000 0.260 140 G C 0.373 175.272 174.900 -0.001 0.000 0.976 140 G CA 0.430 45.538 45.100 0.013 0.000 0.655 140 G HN 1.485 nan 8.290 nan 0.000 0.533 141 C N -1.109 118.195 119.300 0.007 0.000 3.080 141 C HA 0.867 5.309 4.460 -0.029 0.000 0.307 141 C C -0.986 174.015 174.990 0.019 0.000 1.311 141 C CA -0.687 58.334 59.018 0.005 0.000 1.533 141 C CB 2.381 30.117 27.740 -0.007 0.000 1.970 141 C HN 0.421 nan 8.230 nan 0.000 0.467 142 D N 1.797 122.214 120.400 0.027 0.000 2.620 142 D HA 0.426 5.049 4.640 -0.029 0.000 0.252 142 D C -1.170 175.165 176.300 0.059 0.000 1.207 142 D CA -0.169 53.854 54.000 0.039 0.000 0.884 142 D CB 1.676 42.492 40.800 0.028 0.000 1.262 142 D HN 0.754 nan 8.370 nan 0.000 0.552 143 L N 5.449 126.722 121.223 0.084 0.000 2.363 143 L HA 0.372 4.695 4.340 -0.029 0.000 0.286 143 L C -0.840 176.081 176.870 0.085 0.000 1.106 143 L CA -0.147 54.759 54.840 0.110 0.000 0.859 143 L CB -0.079 42.072 42.059 0.154 0.000 1.223 143 L HN 0.384 nan 8.230 nan 0.000 0.446 144 L N 7.168 128.432 121.223 0.068 0.000 2.452 144 L HA 0.248 4.571 4.340 -0.029 0.000 0.267 144 L C -1.068 175.827 176.870 0.042 0.000 1.188 144 L CA -1.533 53.335 54.840 0.048 0.000 0.821 144 L CB -0.007 42.071 42.059 0.031 0.000 1.102 144 L HN 0.433 nan 8.230 nan 0.000 0.470 145 P HA -0.231 nan 4.420 nan 0.000 0.216 145 P C 1.327 178.622 177.300 -0.008 0.000 1.157 145 P CA 1.212 64.320 63.100 0.013 0.000 0.880 145 P CB 0.169 31.872 31.700 0.004 0.000 0.791 146 E N -0.914 119.281 120.200 -0.008 0.000 2.070 146 E HA -0.191 4.142 4.350 -0.029 0.000 0.197 146 E C 1.524 178.115 176.600 -0.016 0.000 1.004 146 E CA 2.008 58.396 56.400 -0.021 0.000 0.805 146 E CB -0.349 29.340 29.700 -0.020 0.000 0.744 146 E HN 0.217 nan 8.360 nan 0.000 0.451 147 T N 0.256 114.820 114.554 0.017 0.000 2.904 147 T HA -0.079 4.254 4.350 -0.029 0.000 0.267 147 T C 1.987 176.729 174.700 0.070 0.000 1.059 147 T CA 0.992 63.127 62.100 0.059 0.000 1.137 147 T CB -0.101 68.833 68.868 0.110 0.000 0.879 147 T HN 0.017 nan 8.240 nan 0.000 0.467 148 V N 1.819 121.751 119.914 0.030 0.000 2.287 148 V HA -0.136 3.967 4.120 -0.029 0.000 0.248 148 V C 2.922 178.933 176.094 -0.137 0.000 1.053 148 V CA 2.030 64.316 62.300 -0.023 0.000 1.027 148 V CB -1.475 30.344 31.823 -0.007 0.000 0.646 148 V HN 0.585 nan 8.190 nan 0.000 0.447 149 G N -0.556 108.166 108.800 -0.130 0.000 2.440 149 G HA2 -0.316 3.627 3.960 -0.029 0.000 0.218 149 G HA3 -0.316 3.627 3.960 -0.029 0.000 0.218 149 G C 1.744 176.583 174.900 -0.103 0.000 1.154 149 G CA 1.040 46.043 45.100 -0.163 0.000 0.767 149 G HN 0.438 nan 8.290 nan 0.000 0.552 150 R N -0.279 120.201 120.500 -0.033 0.000 2.075 150 R HA 0.112 4.434 4.340 -0.029 0.000 0.232 150 R C 2.573 178.972 176.300 0.166 0.000 1.126 150 R CA 0.927 57.041 56.100 0.024 0.000 0.963 150 R CB -0.309 29.967 30.300 -0.041 0.000 0.858 150 R HN 0.391 nan 8.270 nan 0.000 0.435 151 L N 0.072 121.405 121.223 0.183 0.000 2.141 151 L HA -0.042 4.281 4.340 -0.029 0.000 0.209 151 L C 2.498 179.404 176.870 0.059 0.000 1.094 151 L CA 0.971 55.913 54.840 0.170 0.000 0.763 151 L CB -0.367 41.774 42.059 0.137 0.000 0.908 151 L HN 0.277 nan 8.230 nan 0.000 0.437 152 A N -0.172 122.600 122.820 -0.079 0.000 2.125 152 A HA -0.169 4.134 4.320 -0.029 0.000 0.219 152 A C 2.174 179.737 177.584 -0.035 0.000 1.156 152 A CA 1.197 53.137 52.037 -0.161 0.000 0.671 152 A CB -0.319 18.270 19.000 -0.686 0.000 0.794 152 A HN 0.329 nan 8.150 nan 0.000 0.459 153 K N -0.177 120.222 120.400 -0.002 0.000 2.365 153 K HA 0.056 4.359 4.320 -0.029 0.000 0.199 153 K C -0.037 176.593 176.600 0.050 0.000 1.045 153 K CA 0.225 56.528 56.287 0.027 0.000 0.962 153 K CB -0.125 32.397 32.500 0.037 0.000 0.759 153 K HN 0.324 nan 8.250 nan 0.000 0.469 154 V N 2.202 122.152 119.914 0.062 0.000 2.521 154 V HA -0.078 4.025 4.120 -0.029 0.000 0.286 154 V C 1.586 177.706 176.094 0.044 0.000 1.034 154 V CA 0.173 62.502 62.300 0.048 0.000 1.045 154 V CB 1.256 33.099 31.823 0.034 0.000 0.974 154 V HN 0.118 nan 8.190 nan 0.000 0.480 155 K N 4.371 124.790 120.400 0.031 0.000 2.071 155 K HA -0.207 4.096 4.320 -0.029 0.000 0.217 155 K C 1.592 178.206 176.600 0.022 0.000 1.054 155 K CA 2.402 58.705 56.287 0.026 0.000 0.937 155 K CB -0.493 32.017 32.500 0.017 0.000 0.719 155 K HN 1.042 nan 8.250 nan 0.000 0.454 156 N N -0.205 118.503 118.700 0.013 0.000 2.270 156 N HA 0.062 4.785 4.740 -0.029 0.000 0.198 156 N C 0.118 175.615 175.510 -0.022 0.000 1.117 156 N CA 0.053 53.099 53.050 -0.007 0.000 0.845 156 N CB -0.183 38.301 38.487 -0.005 0.000 0.980 156 N HN 0.383 nan 8.380 nan 0.000 0.486 157 I N 1.933 122.512 120.570 0.016 0.000 2.308 157 I HA 0.118 4.271 4.170 -0.029 0.000 0.293 157 I C 0.830 176.998 176.117 0.086 0.000 1.078 157 I CA -0.523 60.797 61.300 0.032 0.000 1.292 157 I CB 0.608 38.653 38.000 0.075 0.000 1.423 157 I HN 0.029 nan 8.210 nan 0.000 0.493 158 I N 2.365 122.853 120.570 -0.136 0.000 4.181 158 I HA 0.596 4.749 4.170 -0.029 0.000 0.331 158 I C 0.732 176.315 176.117 -0.889 0.000 1.312 158 I CA -0.077 61.041 61.300 -0.304 0.000 1.146 158 I CB 0.363 38.150 38.000 -0.356 0.000 1.074 158 I HN 0.441 nan 8.210 nan 0.000 0.402 159 G N 0.691 108.859 108.800 -1.053 0.000 2.488 159 G HA2 0.644 4.587 3.960 -0.029 0.000 0.301 159 G HA3 0.644 4.587 3.960 -0.029 0.000 0.301 159 G C -2.134 172.387 174.900 -0.632 0.000 1.339 159 G CA -0.532 43.745 45.100 -1.372 0.000 0.803 159 G HN 0.171 nan 8.290 nan 0.000 0.482 160 I N -0.250 120.133 120.570 -0.311 0.000 2.656 160 I HA 0.623 4.776 4.170 -0.029 0.000 0.292 160 I C -0.355 175.774 176.117 0.021 0.000 1.144 160 I CA -1.070 60.226 61.300 -0.007 0.000 1.038 160 I CB 2.050 40.175 38.000 0.209 0.000 1.244 160 I HN 0.539 nan 8.210 nan 0.000 0.420 161 R N 6.121 126.636 120.500 0.025 0.000 2.205 161 R HA 0.243 4.566 4.340 -0.029 0.000 0.342 161 R C -0.801 175.578 176.300 0.131 0.000 1.058 161 R CA -0.346 55.756 56.100 0.002 0.000 0.904 161 R CB 0.638 30.855 30.300 -0.138 0.000 1.089 161 R HN 0.492 nan 8.270 nan 0.000 0.471 162 E N 3.571 123.811 120.200 0.068 0.000 2.081 162 E HA 0.231 4.564 4.350 -0.029 0.000 0.276 162 E C -0.761 175.878 176.600 0.065 0.000 0.950 162 E CA -0.124 56.365 56.400 0.147 0.000 0.776 162 E CB 1.784 31.676 29.700 0.320 0.000 1.094 162 E HN 0.743 nan 8.360 nan 0.000 0.402 163 A N 3.029 125.920 122.820 0.119 0.000 2.594 163 A HA 0.062 4.365 4.320 -0.029 0.000 0.287 163 A C 1.412 179.022 177.584 0.043 0.000 1.227 163 A CA 0.218 52.302 52.037 0.079 0.000 0.952 163 A CB -0.167 18.951 19.000 0.196 0.000 1.161 163 A HN 0.535 nan 8.150 nan 0.000 0.524 164 T N -3.860 110.730 114.554 0.060 0.000 2.995 164 T HA 0.236 4.568 4.350 -0.029 0.000 0.269 164 T C 1.711 176.426 174.700 0.025 0.000 1.091 164 T CA 1.314 63.439 62.100 0.040 0.000 1.128 164 T CB -0.330 68.572 68.868 0.058 0.000 0.891 164 T HN 1.636 nan 8.240 nan 0.000 0.492 165 G N 1.643 110.465 108.800 0.036 0.000 2.162 165 G HA2 -0.287 3.656 3.960 -0.029 0.000 0.260 165 G HA3 -0.287 3.656 3.960 -0.029 0.000 0.260 165 G C 0.049 174.978 174.900 0.049 0.000 0.976 165 G CA 0.139 45.255 45.100 0.027 0.000 0.655 165 G HN 0.804 nan 8.290 nan 0.000 0.533 166 N N 0.644 119.383 118.700 0.066 0.000 2.500 166 N HA 0.449 5.171 4.740 -0.029 0.000 0.236 166 N C 1.574 177.125 175.510 0.068 0.000 1.022 166 N CA -0.549 52.532 53.050 0.052 0.000 0.935 166 N CB 0.400 38.910 38.487 0.039 0.000 1.147 166 N HN 0.195 nan 8.380 nan 0.000 0.512 167 L N 1.680 122.932 121.223 0.050 0.000 2.362 167 L HA -0.117 4.206 4.340 -0.029 0.000 0.219 167 L C 2.056 178.902 176.870 -0.040 0.000 1.134 167 L CA 1.177 56.030 54.840 0.022 0.000 0.807 167 L CB -0.573 41.489 42.059 0.006 0.000 0.927 167 L HN 0.590 nan 8.230 nan 0.000 0.447 168 T N -3.508 111.033 114.554 -0.022 0.000 2.929 168 T HA -0.134 4.199 4.350 -0.029 0.000 0.271 168 T C 1.969 176.646 174.700 -0.039 0.000 1.085 168 T CA 0.420 62.499 62.100 -0.036 0.000 1.125 168 T CB -0.196 68.660 68.868 -0.020 0.000 0.874 168 T HN 0.200 nan 8.240 nan 0.000 0.494 169 R N 0.882 121.373 120.500 -0.015 0.000 2.148 169 R HA 0.083 4.406 4.340 -0.029 0.000 0.227 169 R C 2.450 178.723 176.300 -0.045 0.000 1.103 169 R CA 0.656 56.758 56.100 0.004 0.000 0.983 169 R CB -1.223 29.121 30.300 0.073 0.000 0.874 169 R HN 0.425 nan 8.270 nan 0.000 0.451 170 V N 2.039 121.855 119.914 -0.164 0.000 2.237 170 V HA -0.238 3.865 4.120 -0.029 0.000 0.245 170 V C 1.953 177.944 176.094 -0.171 0.000 1.046 170 V CA 1.829 63.941 62.300 -0.313 0.000 1.007 170 V CB -0.447 31.017 31.823 -0.598 0.000 0.638 170 V HN 0.331 nan 8.190 nan 0.000 0.445 171 N N -0.536 118.080 118.700 -0.140 0.000 2.409 171 N HA -0.094 4.629 4.740 -0.029 0.000 0.179 171 N C 1.920 177.397 175.510 -0.055 0.000 1.032 171 N CA 0.743 53.738 53.050 -0.091 0.000 0.898 171 N CB -0.013 38.422 38.487 -0.088 0.000 0.971 171 N HN 0.611 nan 8.380 nan 0.000 0.441 172 Q N 0.499 120.271 119.800 -0.047 0.000 2.079 172 Q HA 0.022 4.345 4.340 -0.029 0.000 0.200 172 Q C 1.981 177.966 176.000 -0.024 0.000 0.974 172 Q CA 0.941 56.727 55.803 -0.030 0.000 0.840 172 Q CB 0.102 28.828 28.738 -0.019 0.000 0.898 172 Q HN 0.358 nan 8.270 nan 0.000 0.430 173 I N 0.509 121.072 120.570 -0.012 0.000 2.286 173 I HA -0.230 3.923 4.170 -0.029 0.000 0.245 173 I C 2.433 178.544 176.117 -0.010 0.000 1.104 173 I CA 0.870 62.169 61.300 -0.003 0.000 1.397 173 I CB -0.150 37.889 38.000 0.065 0.000 1.072 173 I HN 0.107 nan 8.210 nan 0.000 0.417 174 K N 1.482 121.885 120.400 0.006 0.000 2.103 174 K HA -0.246 4.057 4.320 -0.029 0.000 0.207 174 K C 1.971 178.570 176.600 -0.002 0.000 1.048 174 K CA 1.920 58.221 56.287 0.024 0.000 0.930 174 K CB -0.079 32.420 32.500 -0.000 0.000 0.716 174 K HN 0.485 nan 8.250 nan 0.000 0.444 175 E N 0.263 120.451 120.200 -0.021 0.000 2.427 175 E HA -0.140 4.193 4.350 -0.029 0.000 0.196 175 E C 1.477 178.056 176.600 -0.036 0.000 1.028 175 E CA 0.622 57.007 56.400 -0.024 0.000 0.864 175 E CB 0.035 29.719 29.700 -0.026 0.000 0.813 175 E HN 0.377 nan 8.360 nan 0.000 0.514 176 L N 1.215 122.405 121.223 -0.055 0.000 2.638 176 L HA 0.209 4.532 4.340 -0.029 0.000 0.232 176 L C 0.758 177.555 176.870 -0.122 0.000 1.099 176 L CA -0.337 54.455 54.840 -0.079 0.000 0.883 176 L CB 1.087 43.095 42.059 -0.085 0.000 1.136 176 L HN 0.068 nan 8.230 nan 0.000 0.492 177 V N -3.881 115.953 119.914 -0.132 0.000 3.103 177 V HA 0.669 4.771 4.120 -0.029 0.000 0.318 177 V C 0.377 176.441 176.094 -0.049 0.000 1.114 177 V CA -0.834 61.351 62.300 -0.192 0.000 1.020 177 V CB 1.578 33.129 31.823 -0.454 0.000 1.085 177 V HN 0.151 nan 8.190 nan 0.000 0.446 178 S N 0.175 115.869 115.700 -0.011 0.000 2.624 178 S HA 0.245 4.698 4.470 -0.029 0.000 0.263 178 S C 0.452 175.116 174.600 0.106 0.000 1.287 178 S CA 0.000 58.228 58.200 0.046 0.000 0.990 178 S CB 0.819 64.046 63.200 0.046 0.000 0.950 178 S HN 0.804 nan 8.310 nan 0.000 0.561 179 D N 0.679 121.132 120.400 0.089 0.000 2.347 179 D HA -0.025 4.598 4.640 -0.029 0.000 0.215 179 D C 0.632 176.991 176.300 0.097 0.000 0.976 179 D CA 0.981 55.046 54.000 0.109 0.000 0.884 179 D CB -0.280 40.570 40.800 0.083 0.000 0.915 179 D HN 0.821 nan 8.370 nan 0.000 0.526 180 D N -0.632 119.813 120.400 0.075 0.000 2.339 180 D HA -0.064 4.559 4.640 -0.029 0.000 0.217 180 D C 0.328 176.633 176.300 0.009 0.000 1.050 180 D CA -0.453 53.556 54.000 0.016 0.000 0.856 180 D CB -0.724 40.085 40.800 0.015 0.000 0.922 180 D HN 0.027 nan 8.370 nan 0.000 0.518 181 F N 1.485 121.403 119.950 -0.053 0.000 2.472 181 F HA 0.248 4.758 4.527 -0.028 0.000 0.364 181 F C 0.046 175.811 175.800 -0.058 0.000 1.090 181 F CA -0.706 57.264 58.000 -0.049 0.000 1.188 181 F CB 0.808 39.806 39.000 -0.005 0.000 1.105 181 F HN -0.284 nan 8.300 nan 0.000 0.536 182 V N 7.943 127.529 119.914 -0.546 0.000 2.461 182 V HA 0.202 4.305 4.120 -0.029 0.000 0.275 182 V C -0.044 175.998 176.094 -0.086 0.000 1.047 182 V CA -0.566 61.528 62.300 -0.344 0.000 0.955 182 V CB 1.171 32.799 31.823 -0.325 0.000 0.988 182 V HN 0.526 nan 8.190 nan 0.000 0.471 183 L N 7.353 128.832 121.223 0.427 0.000 2.280 183 L HA 0.598 4.921 4.340 -0.029 0.000 0.287 183 L C -0.663 176.503 176.870 0.493 0.000 1.023 183 L CA -0.268 54.834 54.840 0.438 0.000 0.819 183 L CB 1.049 43.344 42.059 0.395 0.000 1.212 183 L HN 0.376 nan 8.230 nan 0.000 0.420 184 L N 2.193 123.580 121.223 0.274 0.000 2.365 184 L HA 0.450 4.773 4.340 -0.029 0.000 0.273 184 L C 0.286 176.842 176.870 -0.524 0.000 1.000 184 L CA -0.432 54.401 54.840 -0.011 0.000 0.819 184 L CB 2.209 44.243 42.059 -0.041 0.000 1.284 184 L HN 0.560 nan 8.230 nan 0.000 0.418 185 S N 1.057 116.166 115.700 -0.984 0.000 2.564 185 S HA 0.375 4.828 4.470 -0.029 0.000 0.278 185 S C 0.818 175.120 174.600 -0.497 0.000 1.333 185 S CA 0.132 57.598 58.200 -1.223 0.000 1.048 185 S CB 1.077 63.690 63.200 -0.980 0.000 0.900 185 S HN 0.818 nan 8.310 nan 0.000 0.505 186 G N 2.186 110.784 108.800 -0.337 0.000 3.651 186 G HA2 0.229 4.172 3.960 -0.029 0.000 0.279 186 G HA3 0.229 4.172 3.960 -0.029 0.000 0.279 186 G C -0.557 174.286 174.900 -0.096 0.000 1.024 186 G CA -0.310 44.707 45.100 -0.139 0.000 0.813 186 G HN 0.691 nan 8.290 nan 0.000 0.518 187 D N -0.124 120.179 120.400 -0.161 0.000 2.420 187 D HA 0.233 4.856 4.640 -0.029 0.000 0.255 187 D C 0.751 176.953 176.300 -0.164 0.000 1.185 187 D CA -0.533 53.379 54.000 -0.145 0.000 0.904 187 D CB 1.002 41.732 40.800 -0.118 0.000 1.102 187 D HN -0.139 nan 8.370 nan 0.000 0.534 188 D N 2.544 122.861 120.400 -0.138 0.000 2.133 188 D HA -0.232 4.391 4.640 -0.029 0.000 0.192 188 D C 1.766 177.775 176.300 -0.486 0.000 1.001 188 D CA 1.421 55.260 54.000 -0.268 0.000 0.844 188 D CB 0.151 40.914 40.800 -0.061 0.000 0.944 188 D HN 0.568 nan 8.370 nan 0.000 0.447 189 A N 0.669 123.354 122.820 -0.226 0.000 2.024 189 A HA -0.146 4.157 4.320 -0.029 0.000 0.220 189 A C 2.104 179.646 177.584 -0.071 0.000 1.164 189 A CA 2.073 54.053 52.037 -0.095 0.000 0.643 189 A CB -0.179 18.831 19.000 0.017 0.000 0.806 189 A HN 0.320 nan 8.150 nan 0.000 0.451 190 S N -2.098 113.555 115.700 -0.078 0.000 2.650 190 S HA 0.571 5.024 4.470 -0.029 0.000 0.240 190 S C 1.452 176.069 174.600 0.030 0.000 1.007 190 S CA 0.571 58.769 58.200 -0.004 0.000 0.984 190 S CB 0.236 63.452 63.200 0.026 0.000 0.910 190 S HN 0.685 nan 8.310 nan 0.000 0.509 191 A N 1.888 124.676 122.820 -0.052 0.000 1.930 191 A HA 0.146 4.449 4.320 -0.029 0.000 0.217 191 A C 2.030 179.675 177.584 0.102 0.000 1.175 191 A CA 1.255 53.277 52.037 -0.025 0.000 0.627 191 A CB -0.681 18.241 19.000 -0.129 0.000 0.815 191 A HN 0.519 nan 8.150 nan 0.000 0.443 192 L N 0.297 121.572 121.223 0.088 0.000 2.017 192 L HA -0.150 4.172 4.340 -0.029 0.000 0.208 192 L C 1.646 178.603 176.870 0.144 0.000 1.073 192 L CA 2.454 57.387 54.840 0.156 0.000 0.745 192 L CB -0.795 41.363 42.059 0.164 0.000 0.894 192 L HN 0.335 nan 8.230 nan 0.000 0.432 193 D N -0.798 119.657 120.400 0.092 0.000 2.116 193 D HA -0.286 4.337 4.640 -0.029 0.000 0.193 193 D C 2.079 178.410 176.300 0.052 0.000 0.998 193 D CA 1.750 55.770 54.000 0.034 0.000 0.836 193 D CB -0.459 40.360 40.800 0.032 0.000 0.951 193 D HN 0.415 nan 8.370 nan 0.000 0.449 194 F N 0.804 120.736 119.950 -0.030 0.000 2.069 194 F HA -0.229 4.280 4.527 -0.030 0.000 0.298 194 F C 2.508 178.294 175.800 -0.024 0.000 1.113 194 F CA 1.481 59.466 58.000 -0.026 0.000 1.214 194 F CB -0.137 38.856 39.000 -0.012 0.000 0.978 194 F HN -0.136 nan 8.300 nan 0.000 0.474 195 M N -0.366 119.423 119.600 0.314 0.000 2.117 195 M HA -0.281 4.182 4.480 -0.029 0.000 0.262 195 M C 2.324 178.699 176.300 0.124 0.000 1.065 195 M CA 1.888 57.329 55.300 0.235 0.000 1.114 195 M CB -0.663 32.115 32.600 0.296 0.000 1.361 195 M HN 0.276 nan 8.290 nan 0.000 0.408 196 Q N 0.659 120.437 119.800 -0.037 0.000 2.234 196 Q HA -0.146 4.177 4.340 -0.029 0.000 0.206 196 Q C 1.694 177.471 176.000 -0.371 0.000 0.980 196 Q CA 1.116 56.565 55.803 -0.591 0.000 0.869 196 Q CB -0.046 28.189 28.738 -0.838 0.000 0.912 196 Q HN 0.524 nan 8.270 nan 0.000 0.436 197 L N -1.592 119.485 121.223 -0.245 0.000 2.554 197 L HA 0.111 4.433 4.340 -0.029 0.000 0.226 197 L C 1.164 177.899 176.870 -0.224 0.000 1.137 197 L CA 0.654 55.352 54.840 -0.237 0.000 0.863 197 L CB 0.399 42.302 42.059 -0.260 0.000 0.985 197 L HN 0.506 nan 8.230 nan 0.000 0.451 198 G N -1.257 107.423 108.800 -0.199 0.000 2.227 198 G HA2 -0.171 3.771 3.960 -0.029 0.000 0.168 198 G HA3 -0.171 3.771 3.960 -0.029 0.000 0.168 198 G C 0.602 175.296 174.900 -0.343 0.000 1.006 198 G CA -0.447 44.526 45.100 -0.212 0.000 0.684 198 G HN 0.426 nan 8.290 nan 0.000 0.489 199 G N -0.637 107.994 108.800 -0.282 0.000 2.559 199 G HA2 0.401 4.344 3.960 -0.029 0.000 0.235 199 G HA3 0.401 4.344 3.960 -0.029 0.000 0.235 199 G C 0.363 175.217 174.900 -0.077 0.000 1.266 199 G CA 0.415 45.471 45.100 -0.075 0.000 0.847 199 G HN 0.497 nan 8.290 nan 0.000 0.583 200 H N -0.099 119.105 119.070 0.224 0.000 2.622 200 H HA 0.412 4.951 4.556 -0.029 0.000 0.269 200 H C 1.302 176.701 175.328 0.118 0.000 0.977 200 H CA 0.675 56.807 56.048 0.140 0.000 1.179 200 H CB 0.916 30.739 29.762 0.101 0.000 1.458 200 H HN 0.891 nan 8.280 nan 0.000 0.531 201 G N -0.527 108.407 108.800 0.223 0.000 2.344 201 G HA2 0.284 4.227 3.960 -0.029 0.000 0.282 201 G HA3 0.284 4.227 3.960 -0.029 0.000 0.282 201 G C -1.955 172.964 174.900 0.032 0.000 1.281 201 G CA -0.110 45.060 45.100 0.118 0.000 0.877 201 G HN 0.142 nan 8.290 nan 0.000 0.494 202 V N 0.037 119.938 119.914 -0.022 0.000 2.808 202 V HA 0.704 4.807 4.120 -0.029 0.000 0.308 202 V C -1.009 175.033 176.094 -0.086 0.000 1.099 202 V CA -0.907 61.333 62.300 -0.101 0.000 0.920 202 V CB 1.653 33.422 31.823 -0.091 0.000 1.014 202 V HN 0.760 nan 8.190 nan 0.000 0.425 203 I N 5.825 126.320 120.570 -0.126 0.000 2.291 203 I HA 0.431 4.584 4.170 -0.029 0.000 0.290 203 I C 0.246 176.307 176.117 -0.093 0.000 1.050 203 I CA 0.172 61.402 61.300 -0.117 0.000 1.245 203 I CB 1.456 39.356 38.000 -0.167 0.000 1.405 203 I HN 0.652 nan 8.210 nan 0.000 0.478 204 S N 4.646 120.317 115.700 -0.048 0.000 2.501 204 S HA 0.448 4.900 4.470 -0.029 0.000 0.301 204 S C 0.702 175.330 174.600 0.046 0.000 1.096 204 S CA -0.686 57.519 58.200 0.008 0.000 1.063 204 S CB 1.961 65.180 63.200 0.031 0.000 1.042 204 S HN 0.346 nan 8.310 nan 0.000 0.494 205 V N 4.100 124.079 119.914 0.109 0.000 2.446 205 V HA -0.040 4.063 4.120 -0.029 0.000 0.244 205 V C 2.517 178.677 176.094 0.110 0.000 1.039 205 V CA 2.025 64.387 62.300 0.104 0.000 1.045 205 V CB -1.159 30.744 31.823 0.133 0.000 0.681 205 V HN 0.968 nan 8.190 nan 0.000 0.459 206 T N 1.193 115.852 114.554 0.175 0.000 2.737 206 T HA -0.241 4.092 4.350 -0.029 0.000 0.269 206 T C 2.015 176.815 174.700 0.167 0.000 1.040 206 T CA 1.711 63.927 62.100 0.193 0.000 1.142 206 T CB -0.492 68.581 68.868 0.341 0.000 0.861 206 T HN 0.552 nan 8.240 nan 0.000 0.456 207 A N 2.121 125.039 122.820 0.163 0.000 2.131 207 A HA -0.171 4.131 4.320 -0.029 0.000 0.220 207 A C 2.220 179.994 177.584 0.317 0.000 1.158 207 A CA 1.206 53.357 52.037 0.190 0.000 0.665 207 A CB -0.627 18.447 19.000 0.124 0.000 0.795 207 A HN 0.462 nan 8.150 nan 0.000 0.460 208 N N -0.105 118.747 118.700 0.253 0.000 2.137 208 N HA -0.159 4.563 4.740 -0.029 0.000 0.190 208 N C 1.508 177.161 175.510 0.237 0.000 1.017 208 N CA 2.284 55.507 53.050 0.288 0.000 0.859 208 N CB -0.060 38.509 38.487 0.137 0.000 1.002 208 N HN 0.642 nan 8.380 nan 0.000 0.428 209 V N -4.513 115.499 119.914 0.164 0.000 3.502 209 V HA 0.611 4.714 4.120 -0.029 0.000 0.288 209 V C 0.525 176.704 176.094 0.142 0.000 1.461 209 V CA 0.173 62.513 62.300 0.066 0.000 1.029 209 V CB 0.572 32.391 31.823 -0.007 0.000 0.843 209 V HN 0.082 nan 8.190 nan 0.000 0.438 210 A N 0.165 123.101 122.820 0.193 0.000 3.176 210 A HA 0.883 5.185 4.320 -0.029 0.000 0.265 210 A C 1.344 179.015 177.584 0.145 0.000 0.936 210 A CA 0.473 52.605 52.037 0.158 0.000 1.033 210 A CB 0.398 19.456 19.000 0.098 0.000 1.158 210 A HN 0.764 nan 8.150 nan 0.000 0.485 211 A N 0.591 123.504 122.820 0.154 0.000 1.902 211 A HA -0.132 4.170 4.320 -0.029 0.000 0.217 211 A C 2.116 179.673 177.584 -0.046 0.000 1.181 211 A CA 1.730 53.772 52.037 0.007 0.000 0.623 211 A CB -0.365 18.446 19.000 -0.315 0.000 0.818 211 A HN 0.626 nan 8.150 nan 0.000 0.443 212 R N -0.308 120.149 120.500 -0.071 0.000 2.070 212 R HA -0.148 4.174 4.340 -0.029 0.000 0.233 212 R C 1.615 177.914 176.300 -0.003 0.000 1.137 212 R CA 1.804 57.873 56.100 -0.051 0.000 0.945 212 R CB -0.387 29.887 30.300 -0.043 0.000 0.845 212 R HN 0.515 nan 8.270 nan 0.000 0.430 213 D N 0.137 120.552 120.400 0.024 0.000 2.123 213 D HA -0.205 4.418 4.640 -0.029 0.000 0.196 213 D C 1.973 178.306 176.300 0.055 0.000 0.992 213 D CA 1.231 55.255 54.000 0.039 0.000 0.833 213 D CB -0.049 40.780 40.800 0.049 0.000 0.954 213 D HN 0.242 nan 8.370 nan 0.000 0.455 214 M N 0.815 120.457 119.600 0.070 0.000 2.086 214 M HA -0.102 4.361 4.480 -0.029 0.000 0.261 214 M C 2.409 178.740 176.300 0.051 0.000 1.067 214 M CA 0.815 56.166 55.300 0.084 0.000 1.116 214 M CB -1.177 31.483 32.600 0.101 0.000 1.348 214 M HN -0.057 nan 8.290 nan 0.000 0.407 215 A N -0.235 122.600 122.820 0.026 0.000 1.877 215 A HA -0.217 4.086 4.320 -0.029 0.000 0.216 215 A C 2.096 179.686 177.584 0.010 0.000 1.186 215 A CA 1.670 53.712 52.037 0.007 0.000 0.620 215 A CB -0.750 18.240 19.000 -0.017 0.000 0.822 215 A HN 0.612 nan 8.150 nan 0.000 0.443 216 Q N -1.321 118.486 119.800 0.011 0.000 2.050 216 Q HA -0.190 4.132 4.340 -0.029 0.000 0.202 216 Q C 2.225 178.237 176.000 0.021 0.000 0.980 216 Q CA 1.734 57.543 55.803 0.010 0.000 0.840 216 Q CB -0.290 28.452 28.738 0.008 0.000 0.898 216 Q HN 0.793 nan 8.270 nan 0.000 0.424 217 M N -0.040 119.583 119.600 0.039 0.000 2.117 217 M HA -0.207 4.256 4.480 -0.029 0.000 0.262 217 M C 1.946 178.274 176.300 0.046 0.000 1.065 217 M CA 1.494 56.828 55.300 0.055 0.000 1.114 217 M CB -0.080 32.575 32.600 0.091 0.000 1.361 217 M HN 0.341 nan 8.290 nan 0.000 0.408 218 C N 0.327 119.654 119.300 0.045 0.000 2.435 218 C HA -0.102 4.341 4.460 -0.029 0.000 0.279 218 C C 2.678 177.677 174.990 0.016 0.000 1.321 218 C CA 0.975 60.018 59.018 0.042 0.000 1.752 218 C CB -1.054 26.712 27.740 0.043 0.000 1.959 218 C HN 0.592 nan 8.230 nan 0.000 0.500 219 K N 0.936 121.341 120.400 0.007 0.000 1.985 219 K HA -0.118 4.185 4.320 -0.029 0.000 0.210 219 K C 1.951 178.539 176.600 -0.020 0.000 1.047 219 K CA 1.384 57.669 56.287 -0.003 0.000 0.932 219 K CB -0.328 32.173 32.500 0.001 0.000 0.716 219 K HN 0.424 nan 8.250 nan 0.000 0.439 220 L N 0.720 121.935 121.223 -0.013 0.000 2.043 220 L HA -0.241 4.082 4.340 -0.029 0.000 0.212 220 L C 2.676 179.431 176.870 -0.191 0.000 1.075 220 L CA 1.464 56.292 54.840 -0.021 0.000 0.752 220 L CB -0.609 41.452 42.059 0.003 0.000 0.891 220 L HN 0.335 nan 8.230 nan 0.000 0.432 221 A N -0.037 122.666 122.820 -0.195 0.000 1.877 221 A HA -0.173 4.130 4.320 -0.029 0.000 0.216 221 A C 2.534 179.907 177.584 -0.351 0.000 1.186 221 A CA 1.756 53.572 52.037 -0.368 0.000 0.620 221 A CB -0.818 18.190 19.000 0.014 0.000 0.822 221 A HN 0.403 nan 8.150 nan 0.000 0.443 222 A N -0.311 122.432 122.820 -0.128 0.000 2.024 222 A HA -0.164 4.139 4.320 -0.029 0.000 0.220 222 A C 1.795 179.299 177.584 -0.133 0.000 1.164 222 A CA 1.688 53.685 52.037 -0.067 0.000 0.643 222 A CB -0.466 18.531 19.000 -0.005 0.000 0.806 222 A HN 0.661 nan 8.150 nan 0.000 0.451 223 E N -1.797 118.281 120.200 -0.205 0.000 2.481 223 E HA 0.260 4.593 4.350 -0.029 0.000 0.195 223 E C 1.143 177.442 176.600 -0.500 0.000 1.047 223 E CA 0.311 56.549 56.400 -0.270 0.000 0.867 223 E CB -0.047 29.557 29.700 -0.160 0.000 0.858 223 E HN 0.734 nan 8.360 nan 0.000 0.513 224 G N 1.610 110.044 108.800 -0.610 0.000 2.141 224 G HA2 -0.235 3.707 3.960 -0.029 0.000 0.242 224 G HA3 -0.235 3.707 3.960 -0.029 0.000 0.242 224 G C -0.063 174.434 174.900 -0.671 0.000 0.982 224 G CA -0.186 44.515 45.100 -0.664 0.000 0.662 224 G HN 0.351 nan 8.290 nan 0.000 0.527 225 H N 0.182 118.972 119.070 -0.467 0.000 2.799 225 H HA 0.400 4.952 4.556 -0.006 0.000 0.225 225 H C 1.292 176.471 175.328 -0.248 0.000 1.904 225 H CA -0.618 55.283 56.048 -0.245 0.000 1.344 225 H CB -0.621 29.052 29.762 -0.149 0.000 1.744 225 H HN 0.399 nan 8.280 nan 0.000 0.542 226 F N 0.836 120.844 119.950 0.097 0.000 2.163 226 F HA -0.109 4.405 4.527 -0.022 0.000 0.297 226 F C 2.597 178.440 175.800 0.072 0.000 1.094 226 F CA 0.833 58.875 58.000 0.070 0.000 1.290 226 F CB -0.136 38.888 39.000 0.041 0.000 1.017 226 F HN 0.454 nan 8.300 nan 0.000 0.483 227 A N -0.022 122.937 122.820 0.231 0.000 1.892 227 A HA -0.304 3.999 4.320 -0.029 0.000 0.218 227 A C 2.135 179.783 177.584 0.107 0.000 1.188 227 A CA 2.294 54.418 52.037 0.145 0.000 0.631 227 A CB -0.916 18.151 19.000 0.113 0.000 0.822 227 A HN 0.469 nan 8.150 nan 0.000 0.447 228 E N -0.674 119.579 120.200 0.087 0.000 2.072 228 E HA -0.004 4.329 4.350 -0.029 0.000 0.190 228 E C 2.188 178.821 176.600 0.055 0.000 0.982 228 E CA 0.770 57.197 56.400 0.045 0.000 0.803 228 E CB -0.234 29.464 29.700 -0.003 0.000 0.755 228 E HN 0.545 nan 8.360 nan 0.000 0.453 229 A N 1.183 124.045 122.820 0.071 0.000 1.940 229 A HA -0.217 4.086 4.320 -0.029 0.000 0.219 229 A C 2.128 179.781 177.584 0.115 0.000 1.176 229 A CA 1.654 53.742 52.037 0.084 0.000 0.631 229 A CB -0.521 18.529 19.000 0.084 0.000 0.814 229 A HN 0.165 nan 8.150 nan 0.000 0.446 230 R N -0.504 120.077 120.500 0.134 0.000 2.096 230 R HA -0.095 4.228 4.340 -0.029 0.000 0.235 230 R C 1.882 178.244 176.300 0.103 0.000 1.127 230 R CA 1.618 57.797 56.100 0.130 0.000 0.968 230 R CB -0.479 29.898 30.300 0.129 0.000 0.861 230 R HN 0.307 nan 8.270 nan 0.000 0.440 231 V N 0.891 120.855 119.914 0.082 0.000 2.332 231 V HA -0.289 3.814 4.120 -0.029 0.000 0.248 231 V C 2.215 178.349 176.094 0.067 0.000 1.055 231 V CA 2.046 64.384 62.300 0.064 0.000 1.038 231 V CB -0.394 31.455 31.823 0.042 0.000 0.651 231 V HN 0.343 nan 8.190 nan 0.000 0.450 232 I N 0.297 120.908 120.570 0.069 0.000 2.179 232 I HA -0.241 3.912 4.170 -0.029 0.000 0.242 232 I C 2.442 178.616 176.117 0.095 0.000 1.088 232 I CA 1.907 63.249 61.300 0.071 0.000 1.357 232 I CB -0.573 37.469 38.000 0.070 0.000 1.051 232 I HN 0.351 nan 8.210 nan 0.000 0.409 233 N N 0.884 119.661 118.700 0.129 0.000 2.104 233 N HA -0.230 4.493 4.740 -0.029 0.000 0.190 233 N C 1.883 177.476 175.510 0.138 0.000 1.024 233 N CA 1.578 54.736 53.050 0.180 0.000 0.853 233 N CB -0.074 38.532 38.487 0.198 0.000 1.008 233 N HN 0.346 nan 8.380 nan 0.000 0.424 234 Q N -0.503 119.370 119.800 0.122 0.000 2.167 234 Q HA -0.079 4.244 4.340 -0.029 0.000 0.202 234 Q C 2.091 178.200 176.000 0.181 0.000 0.970 234 Q CA 0.982 56.861 55.803 0.127 0.000 0.855 234 Q CB -0.059 28.748 28.738 0.114 0.000 0.911 234 Q HN 0.333 nan 8.270 nan 0.000 0.438 235 R N 0.402 120.991 120.500 0.149 0.000 2.115 235 R HA -0.059 4.264 4.340 -0.029 0.000 0.230 235 R C 1.638 178.036 176.300 0.164 0.000 1.111 235 R CA 0.906 57.107 56.100 0.168 0.000 0.976 235 R CB 0.109 30.440 30.300 0.051 0.000 0.870 235 R HN 0.232 nan 8.270 nan 0.000 0.445 236 L N -0.103 121.123 121.223 0.006 0.000 2.567 236 L HA 0.062 4.385 4.340 -0.029 0.000 0.225 236 L C 2.017 178.613 176.870 -0.456 0.000 1.119 236 L CA -0.234 54.475 54.840 -0.218 0.000 0.871 236 L CB -0.030 41.844 42.059 -0.308 0.000 1.036 236 L HN 0.235 nan 8.230 nan 0.000 0.459 237 M N 1.419 120.902 119.600 -0.195 0.000 2.117 237 M HA -0.071 4.392 4.480 -0.029 0.000 0.262 237 M C -0.791 175.460 176.300 -0.082 0.000 1.065 237 M CA 2.110 57.369 55.300 -0.069 0.000 1.114 237 M CB -1.060 31.573 32.600 0.057 0.000 1.361 237 M HN -0.095 nan 8.290 nan 0.000 0.408 238 P HA -0.105 nan 4.420 nan 0.000 0.220 238 P C 1.640 178.912 177.300 -0.046 0.000 1.148 238 P CA 1.232 64.250 63.100 -0.137 0.000 0.803 238 P CB -0.151 31.378 31.700 -0.285 0.000 0.782 239 L N -1.768 119.411 121.223 -0.073 0.000 2.072 239 L HA -0.160 4.163 4.340 -0.029 0.000 0.205 239 L C 2.563 179.490 176.870 0.095 0.000 1.079 239 L CA 1.217 56.049 54.840 -0.013 0.000 0.752 239 L CB -0.990 41.044 42.059 -0.042 0.000 0.906 239 L HN 0.099 nan 8.230 nan 0.000 0.436 240 H N -0.033 119.108 119.070 0.118 0.000 2.390 240 H HA -0.171 4.367 4.556 -0.030 0.000 0.298 240 H C 1.927 177.395 175.328 0.233 0.000 1.106 240 H CA 1.775 57.925 56.048 0.170 0.000 1.297 240 H CB -0.510 29.321 29.762 0.114 0.000 1.375 240 H HN 0.491 nan 8.280 nan 0.000 0.509 241 N N -0.013 118.849 118.700 0.269 0.000 2.258 241 N HA -0.064 4.659 4.740 -0.029 0.000 0.183 241 N C 1.704 177.356 175.510 0.237 0.000 1.029 241 N CA 0.336 53.520 53.050 0.223 0.000 0.857 241 N CB 0.286 38.842 38.487 0.116 0.000 1.008 241 N HN 0.007 nan 8.380 nan 0.000 0.433 242 K N 1.093 121.576 120.400 0.138 0.000 2.365 242 K HA 0.076 4.379 4.320 -0.029 0.000 0.199 242 K C 1.473 178.107 176.600 0.057 0.000 1.045 242 K CA 0.367 56.706 56.287 0.087 0.000 0.962 242 K CB -0.280 32.244 32.500 0.040 0.000 0.759 242 K HN 0.297 nan 8.250 nan 0.000 0.469 243 L N -0.103 121.146 121.223 0.042 0.000 2.549 243 L HA -0.054 4.269 4.340 -0.029 0.000 0.229 243 L C 0.610 177.189 176.870 -0.486 0.000 1.158 243 L CA 0.698 55.428 54.840 -0.183 0.000 0.842 243 L CB -0.272 41.651 42.059 -0.226 0.000 0.952 243 L HN 0.010 nan 8.230 nan 0.000 0.452 244 F N -3.003 116.974 119.950 0.046 0.000 2.735 244 F HA 0.137 4.647 4.527 -0.030 0.000 0.304 244 F C 1.487 177.299 175.800 0.021 0.000 1.119 244 F CA -0.125 57.896 58.000 0.035 0.000 1.280 244 F CB -0.099 38.924 39.000 0.038 0.000 0.994 244 F HN -0.279 nan 8.300 nan 0.000 0.520 245 V N -0.067 119.911 119.914 0.106 0.000 2.490 245 V HA -0.113 3.990 4.120 -0.029 0.000 0.250 245 V C 0.851 176.967 176.094 0.037 0.000 1.061 245 V CA 1.878 64.214 62.300 0.060 0.000 1.064 245 V CB -0.067 31.766 31.823 0.017 0.000 0.670 245 V HN 0.287 nan 8.190 nan 0.000 0.461 246 E N -0.620 119.591 120.200 0.019 0.000 2.359 246 E HA 0.405 4.738 4.350 -0.029 0.000 0.266 246 E C -2.716 173.899 176.600 0.026 0.000 0.920 246 E CA -2.486 53.920 56.400 0.010 0.000 0.788 246 E CB 1.742 31.427 29.700 -0.025 0.000 1.279 246 E HN 0.076 nan 8.360 nan 0.000 0.438 247 P HA -0.047 nan 4.420 nan 0.000 0.263 247 P C -0.746 176.565 177.300 0.020 0.000 1.195 247 P CA 0.119 63.254 63.100 0.059 0.000 0.762 247 P CB 0.251 31.978 31.700 0.044 0.000 0.799 248 N N 4.869 123.587 118.700 0.030 0.000 2.412 248 N HA 0.002 4.725 4.740 -0.029 0.000 0.258 248 N C -1.633 173.876 175.510 -0.002 0.000 1.236 248 N CA -0.998 52.011 53.050 -0.067 0.000 0.882 248 N CB 0.078 38.541 38.487 -0.039 0.000 1.066 248 N HN 0.289 nan 8.380 nan 0.000 0.465 249 P HA 0.187 nan 4.420 nan 0.000 0.262 249 P C 0.822 178.101 177.300 -0.035 0.000 1.651 249 P CA 0.027 63.094 63.100 -0.054 0.000 1.119 249 P CB 0.038 31.722 31.700 -0.027 0.000 1.552 250 I N 1.118 121.673 120.570 -0.025 0.000 2.118 250 I HA -0.179 3.974 4.170 -0.029 0.000 0.241 250 I C -0.584 175.548 176.117 0.025 0.000 1.070 250 I CA 1.830 63.131 61.300 0.001 0.000 1.327 250 I CB -1.982 36.014 38.000 -0.007 0.000 1.034 250 I HN 0.076 nan 8.210 nan 0.000 0.405 251 P HA -0.106 nan 4.420 nan 0.000 0.216 251 P C 2.001 179.347 177.300 0.077 0.000 1.153 251 P CA 0.975 64.090 63.100 0.025 0.000 0.844 251 P CB 0.069 31.733 31.700 -0.058 0.000 0.787 252 V N -0.031 119.871 119.914 -0.021 0.000 2.548 252 V HA -0.190 3.913 4.120 -0.029 0.000 0.249 252 V C 2.100 178.200 176.094 0.010 0.000 1.055 252 V CA 1.804 64.095 62.300 -0.016 0.000 1.065 252 V CB -0.788 30.993 31.823 -0.070 0.000 0.681 252 V HN 0.035 nan 8.190 nan 0.000 0.462 253 K N -1.354 119.062 120.400 0.026 0.000 2.057 253 K HA -0.228 4.075 4.320 -0.029 0.000 0.206 253 K C 1.865 178.487 176.600 0.037 0.000 1.050 253 K CA 1.969 58.269 56.287 0.021 0.000 0.935 253 K CB -0.345 32.173 32.500 0.030 0.000 0.715 253 K HN 0.685 nan 8.250 nan 0.000 0.439 254 W N 1.593 122.863 121.300 -0.051 0.000 2.358 254 W HA -0.215 4.428 4.660 -0.029 0.000 0.303 254 W C 2.100 178.589 176.519 -0.049 0.000 1.208 254 W CA 2.140 59.458 57.345 -0.045 0.000 1.274 254 W CB -0.291 29.144 29.460 -0.041 0.000 1.138 254 W HN 0.083 nan 8.180 nan 0.000 0.515 255 A N -0.395 122.434 122.820 0.015 0.000 1.908 255 A HA -0.261 4.042 4.320 -0.029 0.000 0.218 255 A C 2.008 179.423 177.584 -0.282 0.000 1.181 255 A CA 1.991 53.937 52.037 -0.152 0.000 0.627 255 A CB -1.540 17.473 19.000 0.022 0.000 0.818 255 A HN 0.411 nan 8.150 nan 0.000 0.445 256 C N -0.735 118.445 119.300 -0.201 0.000 2.413 256 C HA -0.099 4.344 4.460 -0.029 0.000 0.276 256 C C 2.754 177.576 174.990 -0.279 0.000 1.248 256 C CA 1.500 60.386 59.018 -0.218 0.000 1.742 256 C CB -1.011 26.642 27.740 -0.144 0.000 2.017 256 C HN 0.783 nan 8.230 nan 0.000 0.481 257 K N 1.094 121.302 120.400 -0.321 0.000 2.057 257 K HA -0.197 4.105 4.320 -0.029 0.000 0.206 257 K C 1.933 178.273 176.600 -0.433 0.000 1.050 257 K CA 1.916 58.001 56.287 -0.336 0.000 0.935 257 K CB -0.242 32.071 32.500 -0.312 0.000 0.715 257 K HN 0.374 nan 8.250 nan 0.000 0.439 258 E N 0.868 120.651 120.200 -0.695 0.000 2.110 258 E HA -0.126 4.207 4.350 -0.029 0.000 0.193 258 E C 1.677 178.043 176.600 -0.389 0.000 0.988 258 E CA 1.279 57.268 56.400 -0.686 0.000 0.804 258 E CB -0.124 28.884 29.700 -1.153 0.000 0.745 258 E HN 0.414 nan 8.360 nan 0.000 0.458 259 L N -1.026 119.992 121.223 -0.342 0.000 2.610 259 L HA 0.157 4.480 4.340 -0.029 0.000 0.232 259 L C 1.454 178.187 176.870 -0.230 0.000 1.149 259 L CA 0.466 55.155 54.840 -0.252 0.000 0.872 259 L CB -0.207 41.701 42.059 -0.251 0.000 0.992 259 L HN 0.455 nan 8.230 nan 0.000 0.447 260 G N -0.181 108.480 108.800 -0.232 0.000 2.143 260 G HA2 -0.296 3.647 3.960 -0.029 0.000 0.249 260 G HA3 -0.296 3.647 3.960 -0.029 0.000 0.249 260 G C 0.759 175.547 174.900 -0.187 0.000 0.981 260 G CA 0.368 45.358 45.100 -0.184 0.000 0.665 260 G HN 0.336 nan 8.290 nan 0.000 0.528 261 L N -0.435 120.647 121.223 -0.235 0.000 2.240 261 L HA 0.298 4.621 4.340 -0.029 0.000 0.211 261 L C 1.589 178.358 176.870 -0.168 0.000 1.106 261 L CA 1.361 56.052 54.840 -0.249 0.000 0.793 261 L CB -0.022 41.815 42.059 -0.370 0.000 0.927 261 L HN 0.525 nan 8.230 nan 0.000 0.446 262 V N -5.435 114.389 119.914 -0.150 0.000 3.001 262 V HA 0.709 4.812 4.120 -0.029 0.000 0.314 262 V C 0.687 176.723 176.094 -0.096 0.000 1.099 262 V CA -0.380 61.858 62.300 -0.103 0.000 0.989 262 V CB 1.547 33.319 31.823 -0.085 0.000 1.040 262 V HN -0.077 nan 8.190 nan 0.000 0.434 263 A N 1.982 124.762 122.820 -0.067 0.000 1.897 263 A HA 0.321 4.624 4.320 -0.029 0.000 0.215 263 A C 1.322 178.874 177.584 -0.053 0.000 1.181 263 A CA 1.748 53.752 52.037 -0.056 0.000 0.620 263 A CB -0.509 18.469 19.000 -0.037 0.000 0.821 263 A HN 1.776 nan 8.150 nan 0.000 0.443 264 T N -2.828 111.701 114.554 -0.043 0.000 2.896 264 T HA 0.451 4.784 4.350 -0.029 0.000 0.297 264 T C -0.721 173.966 174.700 -0.021 0.000 1.108 264 T CA 0.037 62.121 62.100 -0.027 0.000 1.004 264 T CB 1.875 70.738 68.868 -0.008 0.000 1.159 264 T HN 0.165 nan 8.240 nan 0.000 0.499 265 D N 0.406 120.811 120.400 0.008 0.000 2.395 265 D HA 0.141 4.764 4.640 -0.029 0.000 0.226 265 D C 0.236 176.564 176.300 0.045 0.000 1.146 265 D CA -0.275 53.748 54.000 0.037 0.000 0.830 265 D CB -0.571 40.298 40.800 0.115 0.000 0.958 265 D HN 0.527 nan 8.370 nan 0.000 0.501 266 T N 0.927 115.497 114.554 0.027 0.000 2.940 266 T HA 0.332 4.665 4.350 -0.029 0.000 0.309 266 T C 0.291 175.002 174.700 0.018 0.000 1.056 266 T CA 0.136 62.250 62.100 0.023 0.000 1.137 266 T CB 0.714 69.591 68.868 0.015 0.000 0.976 266 T HN 0.095 nan 8.240 nan 0.000 0.547 267 L N 1.969 123.202 121.223 0.017 0.000 2.341 267 L HA 0.604 4.926 4.340 -0.029 0.000 0.254 267 L C 0.215 177.090 176.870 0.009 0.000 1.040 267 L CA -1.156 53.691 54.840 0.012 0.000 0.837 267 L CB 1.724 43.791 42.059 0.013 0.000 1.425 267 L HN 0.396 nan 8.230 nan 0.000 0.414 268 R N 0.615 121.118 120.500 0.006 0.000 2.407 268 R HA 0.574 4.897 4.340 -0.029 0.000 0.303 268 R C -0.969 175.333 176.300 0.002 0.000 0.981 268 R CA -0.855 55.248 56.100 0.005 0.000 0.905 268 R CB 1.117 31.420 30.300 0.005 0.000 1.099 268 R HN 0.433 nan 8.270 nan 0.000 0.459 269 L N 4.726 125.950 121.223 0.002 0.000 2.593 269 L HA -0.025 4.298 4.340 -0.029 0.000 0.287 269 L C -0.905 175.963 176.870 -0.003 0.000 1.243 269 L CA -0.634 54.206 54.840 -0.000 0.000 0.890 269 L CB 0.351 42.410 42.059 -0.001 0.000 1.134 269 L HN 0.505 nan 8.230 nan 0.000 0.502 270 P HA 0.023 nan 4.420 nan 0.000 0.253 270 P C -0.001 177.298 177.300 -0.000 0.000 1.260 270 P CA 0.215 63.313 63.100 -0.003 0.000 0.800 270 P CB 0.377 32.074 31.700 -0.005 0.000 1.162 271 M N 1.048 120.649 119.600 0.001 0.000 2.238 271 M HA 0.178 4.641 4.480 -0.029 0.000 0.347 271 M C 0.775 177.077 176.300 0.003 0.000 1.173 271 M CA 0.596 55.898 55.300 0.003 0.000 1.147 271 M CB 0.427 33.029 32.600 0.004 0.000 1.547 271 M HN -0.051 nan 8.290 nan 0.000 0.455 272 T N 0.910 115.465 114.554 0.001 0.000 2.924 272 T HA 0.723 5.056 4.350 -0.029 0.000 0.291 272 T C -2.716 171.983 174.700 -0.001 0.000 1.045 272 T CA -2.047 60.053 62.100 -0.001 0.000 1.015 272 T CB 1.323 70.188 68.868 -0.005 0.000 1.103 272 T HN 0.301 nan 8.240 nan 0.000 0.496 273 P HA 0.176 nan 4.420 nan 0.000 0.266 273 P C 0.155 177.438 177.300 -0.029 0.000 1.195 273 P CA -0.502 62.599 63.100 0.001 0.000 0.768 273 P CB 0.247 31.949 31.700 0.004 0.000 0.838 274 I N 2.132 122.673 120.570 -0.048 0.000 2.845 274 I HA -0.054 4.099 4.170 -0.029 0.000 0.296 274 I C 0.908 176.933 176.117 -0.154 0.000 1.216 274 I CA 0.382 61.607 61.300 -0.126 0.000 1.438 274 I CB 0.468 38.328 38.000 -0.233 0.000 1.342 274 I HN 0.449 nan 8.210 nan 0.000 0.577 275 T N 2.167 116.635 114.554 -0.144 0.000 2.860 275 T HA 0.105 4.438 4.350 -0.029 0.000 0.299 275 T C 0.863 175.450 174.700 -0.189 0.000 1.045 275 T CA -0.526 61.496 62.100 -0.131 0.000 1.071 275 T CB 0.962 69.775 68.868 -0.092 0.000 0.985 275 T HN 0.614 nan 8.240 nan 0.000 0.537 276 D N 0.723 121.035 120.400 -0.147 0.000 2.149 276 D HA -0.114 4.509 4.640 -0.029 0.000 0.198 276 D C 2.214 178.416 176.300 -0.163 0.000 0.990 276 D CA 1.706 55.613 54.000 -0.155 0.000 0.839 276 D CB -0.586 40.159 40.800 -0.093 0.000 0.948 276 D HN 0.650 nan 8.370 nan 0.000 0.460 277 S N -0.409 115.216 115.700 -0.126 0.000 2.402 277 S HA -0.046 4.407 4.470 -0.029 0.000 0.229 277 S C 2.070 176.588 174.600 -0.138 0.000 1.021 277 S CA 1.531 59.667 58.200 -0.107 0.000 0.974 277 S CB -0.372 62.785 63.200 -0.072 0.000 0.800 277 S HN 0.289 nan 8.310 nan 0.000 0.484 278 G N 1.235 109.930 108.800 -0.175 0.000 2.403 278 G HA2 -0.086 3.857 3.960 -0.029 0.000 0.216 278 G HA3 -0.086 3.857 3.960 -0.029 0.000 0.216 278 G C 1.673 176.365 174.900 -0.346 0.000 1.154 278 G CA 0.189 45.166 45.100 -0.206 0.000 0.784 278 G HN 0.477 nan 8.290 nan 0.000 0.538 279 R N 0.190 120.373 120.500 -0.529 0.000 2.083 279 R HA -0.066 4.257 4.340 -0.029 0.000 0.237 279 R C 2.497 178.492 176.300 -0.508 0.000 1.137 279 R CA 1.347 56.883 56.100 -0.941 0.000 0.951 279 R CB -0.215 29.535 30.300 -0.917 0.000 0.851 279 R HN 0.266 nan 8.270 nan 0.000 0.434 280 E N -0.063 119.982 120.200 -0.259 0.000 2.077 280 E HA -0.130 4.203 4.350 -0.029 0.000 0.193 280 E C 2.039 178.601 176.600 -0.063 0.000 0.989 280 E CA 1.510 57.846 56.400 -0.107 0.000 0.800 280 E CB -0.342 29.313 29.700 -0.075 0.000 0.746 280 E HN 0.326 nan 8.360 nan 0.000 0.452 281 T N 1.354 115.857 114.554 -0.085 0.000 2.674 281 T HA -0.107 4.226 4.350 -0.029 0.000 0.265 281 T C 2.185 176.881 174.700 -0.006 0.000 1.039 281 T CA 1.531 63.606 62.100 -0.041 0.000 1.150 281 T CB -0.295 68.544 68.868 -0.047 0.000 0.864 281 T HN -0.016 nan 8.240 nan 0.000 0.427 282 V N 1.402 121.308 119.914 -0.015 0.000 2.427 282 V HA -0.113 3.990 4.120 -0.029 0.000 0.248 282 V C 2.564 178.773 176.094 0.190 0.000 1.051 282 V CA 1.557 63.914 62.300 0.095 0.000 1.048 282 V CB -0.669 31.252 31.823 0.163 0.000 0.666 282 V HN 0.352 nan 8.190 nan 0.000 0.456 283 R N 0.519 121.147 120.500 0.214 0.000 2.081 283 R HA -0.169 4.154 4.340 -0.029 0.000 0.235 283 R C 2.296 178.675 176.300 0.132 0.000 1.131 283 R CA 1.707 57.953 56.100 0.243 0.000 0.960 283 R CB -0.425 30.026 30.300 0.252 0.000 0.856 283 R HN 0.479 nan 8.270 nan 0.000 0.436 284 A N 0.602 123.475 122.820 0.089 0.000 1.933 284 A HA -0.076 4.227 4.320 -0.029 0.000 0.218 284 A C 2.328 179.967 177.584 0.091 0.000 1.175 284 A CA 1.591 53.674 52.037 0.076 0.000 0.628 284 A CB -0.676 18.353 19.000 0.049 0.000 0.814 284 A HN 0.543 nan 8.150 nan 0.000 0.444 285 A N -0.189 122.675 122.820 0.073 0.000 1.898 285 A HA -0.016 4.287 4.320 -0.029 0.000 0.216 285 A C 2.155 179.795 177.584 0.094 0.000 1.181 285 A CA 1.420 53.494 52.037 0.062 0.000 0.620 285 A CB -0.615 18.403 19.000 0.031 0.000 0.819 285 A HN 0.463 nan 8.150 nan 0.000 0.442 286 L N -0.579 120.699 121.223 0.092 0.000 2.042 286 L HA -0.231 4.092 4.340 -0.029 0.000 0.210 286 L C 2.674 179.586 176.870 0.070 0.000 1.076 286 L CA 2.033 56.917 54.840 0.073 0.000 0.749 286 L CB -0.414 41.684 42.059 0.065 0.000 0.893 286 L HN 0.437 nan 8.230 nan 0.000 0.432 287 K N -0.948 119.501 120.400 0.082 0.000 2.057 287 K HA -0.241 4.062 4.320 -0.029 0.000 0.206 287 K C 2.321 178.963 176.600 0.070 0.000 1.050 287 K CA 1.196 57.522 56.287 0.064 0.000 0.935 287 K CB -0.199 32.338 32.500 0.062 0.000 0.715 287 K HN 0.354 nan 8.250 nan 0.000 0.439 288 H N 0.118 119.195 119.070 0.012 0.000 2.387 288 H HA -0.075 4.464 4.556 -0.028 0.000 0.299 288 H C 1.338 176.666 175.328 -0.001 0.000 1.099 288 H CA 1.641 57.693 56.048 0.006 0.000 1.315 288 H CB 0.157 29.922 29.762 0.006 0.000 1.380 288 H HN 0.305 nan 8.280 nan 0.000 0.513 289 A N -0.156 122.743 122.820 0.132 0.000 2.235 289 A HA 0.189 4.492 4.320 -0.029 0.000 0.208 289 A C 1.842 179.432 177.584 0.010 0.000 1.172 289 A CA 1.012 53.089 52.037 0.067 0.000 0.786 289 A CB -0.599 18.437 19.000 0.061 0.000 0.804 289 A HN 0.633 nan 8.150 nan 0.000 0.479 290 G N -1.195 107.602 108.800 -0.006 0.000 2.176 290 G HA2 -0.254 3.689 3.960 -0.029 0.000 0.252 290 G HA3 -0.254 3.689 3.960 -0.029 0.000 0.252 290 G C 0.547 175.445 174.900 -0.004 0.000 1.024 290 G CA 0.603 45.693 45.100 -0.016 0.000 0.755 290 G HN 0.515 nan 8.290 nan 0.000 0.507 291 L N -1.566 119.660 121.223 0.005 0.000 2.515 291 L HA 0.481 4.804 4.340 -0.029 0.000 0.223 291 L C 1.613 178.473 176.870 -0.016 0.000 1.079 291 L CA 0.185 55.023 54.840 -0.003 0.000 0.857 291 L CB 0.079 42.139 42.059 0.001 0.000 1.050 291 L HN 0.255 nan 8.230 nan 0.000 0.476 292 L N 0.000 121.219 121.223 -0.007 0.000 2.949 292 L HA 0.000 4.323 4.340 -0.029 0.000 0.249 292 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 292 L CB 0.000 42.061 42.059 0.004 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502