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 1vj7_1_B DATA FIRST_RESID 5 DATA SEQUENCE INLTGEEVVA LAAKYMNETD AAFVKKALDY ATAAHFYQVR KSGEPYIVHP DATA SEQUENCE IQVAGILADL HLDAVTVACG FLHDVVEDTD ITLDNIEFDF GKDVRDIVDG DATA SEQUENCE VTKLGKVEXX XXXXXXXXXX XXXXXXXSKD IRVILVKLAD RLHNMRTLKH DATA SEQUENCE LRKDKQERIS RETMEIYAPL AHRLGISRIK WELEDLAFRY LNETEFYKIS DATA SEQUENCE HMMNEKXXXX XXLVDDIVTK IKSYTTEQGL FGDVYGRPKH IYSIYRKMRX DATA SEQUENCE XXXXXXXIFD LIAIRCVMET QSDVYAMVGY IHELWRPMPG RFKDYIAAPK DATA SEQUENCE ANGYQSIHTT VYGPKGPIEI QIRTKEMHQV AEYGVAXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXW IKELVE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.148 176.117 0.052 0.000 1.063 5 I CA 0.000 61.331 61.300 0.051 0.000 1.566 5 I CB 0.000 38.026 38.000 0.044 0.000 1.214 6 N N 5.283 124.017 118.700 0.056 0.000 2.223 6 N HA 0.080 4.820 4.740 -0.000 0.000 0.271 6 N C -0.225 175.306 175.510 0.035 0.000 1.315 6 N CA 0.527 53.606 53.050 0.048 0.000 0.835 6 N CB 0.604 39.120 38.487 0.048 0.000 1.066 6 N HN 0.486 nan 8.380 nan 0.000 0.486 7 L N 1.118 122.358 121.223 0.028 0.000 2.418 7 L HA 0.230 4.570 4.340 -0.000 0.000 0.265 7 L C 1.470 178.360 176.870 0.033 0.000 1.143 7 L CA -0.538 54.320 54.840 0.029 0.000 0.809 7 L CB 0.577 42.651 42.059 0.026 0.000 1.124 7 L HN 0.563 nan 8.230 nan 0.000 0.456 8 T N -1.371 113.206 114.554 0.039 0.000 2.874 8 T HA 0.265 4.615 4.350 -0.000 0.000 0.281 8 T C 1.224 175.966 174.700 0.069 0.000 0.994 8 T CA -0.232 61.894 62.100 0.044 0.000 1.015 8 T CB 1.507 70.395 68.868 0.033 0.000 1.028 8 T HN 0.679 nan 8.240 nan 0.000 0.523 9 G N 0.449 109.293 108.800 0.074 0.000 2.432 9 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 9 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 9 G C 1.156 176.102 174.900 0.077 0.000 1.135 9 G CA 0.634 45.799 45.100 0.108 0.000 0.767 9 G HN 0.807 nan 8.290 nan 0.000 0.550 10 E N 0.973 121.195 120.200 0.037 0.000 2.058 10 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 10 E C 2.332 178.957 176.600 0.042 0.000 0.997 10 E CA 1.360 57.776 56.400 0.027 0.000 0.801 10 E CB -0.280 29.429 29.700 0.015 0.000 0.746 10 E HN 0.568 nan 8.360 nan 0.000 0.450 11 E N 0.230 120.457 120.200 0.045 0.000 2.085 11 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 11 E C 2.091 178.722 176.600 0.052 0.000 0.994 11 E CA 1.237 57.662 56.400 0.042 0.000 0.801 11 E CB -0.073 29.650 29.700 0.039 0.000 0.743 11 E HN 0.048 nan 8.360 nan 0.000 0.453 12 V N 0.689 120.654 119.914 0.084 0.000 2.343 12 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 12 V C 2.269 178.424 176.094 0.103 0.000 1.051 12 V CA 1.395 63.753 62.300 0.097 0.000 1.036 12 V CB -0.379 31.546 31.823 0.169 0.000 0.654 12 V HN 0.154 nan 8.190 nan 0.000 0.451 13 V N 0.285 120.278 119.914 0.132 0.000 2.358 13 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 13 V C 2.686 178.789 176.094 0.016 0.000 1.047 13 V CA 1.926 64.280 62.300 0.090 0.000 1.035 13 V CB -1.095 30.766 31.823 0.063 0.000 0.658 13 V HN 0.557 nan 8.190 nan 0.000 0.452 14 A N -0.490 122.339 122.820 0.015 0.000 1.930 14 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 14 A C 2.133 179.702 177.584 -0.025 0.000 1.175 14 A CA 1.610 53.643 52.037 -0.007 0.000 0.627 14 A CB -0.489 18.515 19.000 0.007 0.000 0.815 14 A HN 0.401 nan 8.150 nan 0.000 0.443 15 L N -0.215 121.002 121.223 -0.009 0.000 1.970 15 L HA -0.138 4.201 4.340 -0.000 0.000 0.212 15 L C 2.968 179.786 176.870 -0.085 0.000 1.071 15 L CA 2.167 57.000 54.840 -0.011 0.000 0.751 15 L CB -1.050 41.020 42.059 0.017 0.000 0.889 15 L HN 0.386 nan 8.230 nan 0.000 0.432 16 A N -0.796 121.951 122.820 -0.123 0.000 1.892 16 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 16 A C 2.410 179.689 177.584 -0.509 0.000 1.188 16 A CA 2.242 54.069 52.037 -0.350 0.000 0.631 16 A CB -1.226 17.681 19.000 -0.155 0.000 0.822 16 A HN 0.516 nan 8.150 nan 0.000 0.447 17 A N -0.881 121.794 122.820 -0.242 0.000 2.024 17 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 17 A C 2.009 179.475 177.584 -0.197 0.000 1.164 17 A CA 2.299 54.224 52.037 -0.186 0.000 0.643 17 A CB -0.371 18.577 19.000 -0.086 0.000 0.806 17 A HN 0.459 nan 8.150 nan 0.000 0.451 18 K N -0.669 119.615 120.400 -0.193 0.000 2.002 18 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 18 K C 1.550 178.117 176.600 -0.056 0.000 1.048 18 K CA 2.107 58.345 56.287 -0.081 0.000 0.930 18 K CB -0.518 31.984 32.500 0.003 0.000 0.714 18 K HN 0.848 nan 8.250 nan 0.000 0.438 19 Y N -1.889 118.368 120.300 -0.070 0.000 2.457 19 Y HA 0.444 4.994 4.550 -0.000 0.000 0.263 19 Y C 0.686 176.572 175.900 -0.023 0.000 1.164 19 Y CA -0.670 57.404 58.100 -0.045 0.000 1.274 19 Y CB -0.178 38.239 38.460 -0.071 0.000 1.097 19 Y HN -0.160 nan 8.280 nan 0.000 0.523 20 M N 0.859 120.249 119.600 -0.348 0.000 2.391 20 M HA 0.302 4.782 4.480 -0.000 0.000 0.228 20 M C -0.201 176.039 176.300 -0.100 0.000 0.847 20 M CA -0.815 54.364 55.300 -0.201 0.000 1.605 20 M CB 0.712 33.132 32.600 -0.301 0.000 1.220 20 M HN 0.310 nan 8.290 nan 0.000 0.822 21 N N -0.633 118.024 118.700 -0.071 0.000 3.550 21 N HA 0.260 5.000 4.740 -0.000 0.000 0.357 21 N C -0.051 175.438 175.510 -0.034 0.000 1.585 21 N CA -0.542 52.484 53.050 -0.039 0.000 0.651 21 N CB -0.074 38.402 38.487 -0.018 0.000 2.273 21 N HN 0.417 nan 8.380 nan 0.000 0.631 22 E N -0.710 119.480 120.200 -0.017 0.000 2.060 22 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 22 E C 1.663 178.267 176.600 0.006 0.000 0.974 22 E CA 1.961 58.357 56.400 -0.008 0.000 0.808 22 E CB -1.192 28.506 29.700 -0.004 0.000 0.768 22 E HN 0.749 nan 8.360 nan 0.000 0.453 23 T N -1.028 113.530 114.554 0.007 0.000 2.951 23 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 23 T C 1.209 175.938 174.700 0.048 0.000 1.073 23 T CA 1.175 63.289 62.100 0.023 0.000 1.134 23 T CB -0.325 68.546 68.868 0.005 0.000 0.884 23 T HN -0.097 nan 8.240 nan 0.000 0.479 24 D N 1.333 121.748 120.400 0.024 0.000 2.224 24 D HA 0.204 4.844 4.640 -0.000 0.000 0.205 24 D C 2.358 178.714 176.300 0.093 0.000 0.965 24 D CA 1.117 55.144 54.000 0.045 0.000 0.852 24 D CB -0.373 40.424 40.800 -0.005 0.000 0.947 24 D HN 0.593 nan 8.370 nan 0.000 0.494 25 A N 1.053 123.897 122.820 0.040 0.000 1.872 25 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 25 A C 2.322 179.951 177.584 0.076 0.000 1.187 25 A CA 1.839 53.896 52.037 0.034 0.000 0.614 25 A CB -0.773 18.222 19.000 -0.009 0.000 0.826 25 A HN 0.195 nan 8.150 nan 0.000 0.442 26 A N -0.958 121.908 122.820 0.076 0.000 1.903 26 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 26 A C 2.070 179.727 177.584 0.121 0.000 1.191 26 A CA 1.929 54.012 52.037 0.076 0.000 0.638 26 A CB -0.874 18.166 19.000 0.068 0.000 0.823 26 A HN 0.649 nan 8.150 nan 0.000 0.451 27 F N 0.849 120.818 119.950 0.032 0.000 2.134 27 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 27 F C 2.402 178.283 175.800 0.134 0.000 1.097 27 F CA 2.176 60.224 58.000 0.079 0.000 1.264 27 F CB -0.195 38.846 39.000 0.067 0.000 1.001 27 F HN 0.140 nan 8.300 nan 0.000 0.479 28 V N -1.661 118.381 119.914 0.213 0.000 2.548 28 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 28 V C 2.243 178.398 176.094 0.101 0.000 1.055 28 V CA 1.883 64.297 62.300 0.191 0.000 1.065 28 V CB -1.056 30.910 31.823 0.238 0.000 0.681 28 V HN 0.266 nan 8.190 nan 0.000 0.462 29 K N 1.566 121.988 120.400 0.036 0.000 2.057 29 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 29 K C 2.301 178.857 176.600 -0.072 0.000 1.050 29 K CA 1.942 58.201 56.287 -0.047 0.000 0.935 29 K CB -0.478 32.008 32.500 -0.023 0.000 0.715 29 K HN 0.537 nan 8.250 nan 0.000 0.439 30 K N -0.144 120.236 120.400 -0.035 0.000 2.103 30 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 30 K C 1.871 178.530 176.600 0.098 0.000 1.048 30 K CA 1.437 57.720 56.287 -0.006 0.000 0.930 30 K CB -0.267 32.173 32.500 -0.100 0.000 0.716 30 K HN 0.235 nan 8.250 nan 0.000 0.444 31 A N 1.367 124.193 122.820 0.009 0.000 1.898 31 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 31 A C 2.046 179.497 177.584 -0.221 0.000 1.181 31 A CA 1.328 53.292 52.037 -0.122 0.000 0.620 31 A CB -0.641 18.265 19.000 -0.158 0.000 0.819 31 A HN 0.412 nan 8.150 nan 0.000 0.442 32 L N 0.382 121.250 121.223 -0.591 0.000 1.990 32 L HA -0.217 4.122 4.340 -0.000 0.000 0.213 32 L C 1.694 178.361 176.870 -0.337 0.000 1.072 32 L CA 2.906 57.162 54.840 -0.973 0.000 0.755 32 L CB -0.905 40.557 42.059 -0.995 0.000 0.889 32 L HN 0.364 nan 8.230 nan 0.000 0.432 33 D N -1.874 118.428 120.400 -0.164 0.000 2.117 33 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 33 D C 1.993 178.331 176.300 0.062 0.000 0.987 33 D CA 1.605 55.581 54.000 -0.039 0.000 0.829 33 D CB -0.305 40.483 40.800 -0.021 0.000 0.961 33 D HN 0.515 nan 8.370 nan 0.000 0.460 34 Y N 1.067 121.364 120.300 -0.004 0.000 2.128 34 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 34 Y C 2.243 178.150 175.900 0.011 0.000 1.154 34 Y CA 1.891 60.025 58.100 0.056 0.000 1.149 34 Y CB -0.300 38.300 38.460 0.234 0.000 0.976 34 Y HN -0.028 nan 8.280 nan 0.000 0.505 35 A N -1.092 121.862 122.820 0.223 0.000 1.930 35 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 35 A C 2.209 179.890 177.584 0.162 0.000 1.175 35 A CA 2.126 54.266 52.037 0.171 0.000 0.627 35 A CB -1.286 17.840 19.000 0.210 0.000 0.815 35 A HN 0.487 nan 8.150 nan 0.000 0.443 36 T N 0.237 114.851 114.554 0.100 0.000 2.720 36 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 36 T C 2.158 176.928 174.700 0.117 0.000 1.037 36 T CA 1.674 63.844 62.100 0.117 0.000 1.144 36 T CB -0.355 68.539 68.868 0.044 0.000 0.864 36 T HN 0.595 nan 8.240 nan 0.000 0.444 37 A N 1.168 124.002 122.820 0.023 0.000 1.898 37 A HA 0.348 4.668 4.320 -0.000 0.000 0.214 37 A C 2.645 180.212 177.584 -0.027 0.000 1.183 37 A CA 1.489 53.512 52.037 -0.022 0.000 0.622 37 A CB -1.041 17.888 19.000 -0.118 0.000 0.824 37 A HN 0.477 nan 8.150 nan 0.000 0.444 38 A N -1.085 121.653 122.820 -0.137 0.000 1.940 38 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 38 A C 1.861 179.336 177.584 -0.181 0.000 1.176 38 A CA 1.589 53.493 52.037 -0.222 0.000 0.631 38 A CB -0.823 17.976 19.000 -0.334 0.000 0.814 38 A HN 0.619 nan 8.150 nan 0.000 0.446 39 H N -2.231 116.862 119.070 0.039 0.000 2.536 39 H HA 0.131 4.687 4.556 -0.000 0.000 0.276 39 H C -0.114 175.285 175.328 0.118 0.000 1.019 39 H CA -0.711 55.362 56.048 0.041 0.000 1.159 39 H CB -0.499 29.313 29.762 0.083 0.000 1.373 39 H HN 0.459 nan 8.280 nan 0.000 0.584 40 F N 1.202 121.216 119.950 0.106 0.000 2.604 40 F HA -0.151 4.376 4.527 -0.000 0.000 0.390 40 F C 0.753 176.673 175.800 0.200 0.000 1.053 40 F CA 0.482 58.557 58.000 0.126 0.000 1.256 40 F CB 0.019 39.067 39.000 0.081 0.000 0.996 40 F HN 0.231 nan 8.300 nan 0.000 0.564 41 Y N 1.386 121.248 120.300 -0.730 0.000 4.929 41 Y HA -0.331 4.219 4.550 -0.000 0.000 0.253 41 Y C 0.672 176.423 175.900 -0.248 0.000 0.946 41 Y CA 1.443 59.142 58.100 -0.667 0.000 1.905 41 Y CB -1.543 36.420 38.460 -0.829 0.000 1.400 41 Y HN 0.680 nan 8.280 nan 0.000 0.531 42 Q N 0.658 120.416 119.800 -0.070 0.000 2.299 42 Q HA 0.579 4.919 4.340 -0.000 0.000 0.246 42 Q C 0.201 176.207 176.000 0.010 0.000 0.935 42 Q CA 0.105 55.898 55.803 -0.015 0.000 0.887 42 Q CB 2.204 30.944 28.738 0.003 0.000 1.223 42 Q HN 0.243 nan 8.270 nan 0.000 0.439 43 V N -1.270 118.660 119.914 0.027 0.000 3.040 43 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 43 V C -0.544 175.594 176.094 0.073 0.000 1.115 43 V CA -1.322 60.988 62.300 0.015 0.000 0.998 43 V CB 2.160 33.929 31.823 -0.090 0.000 1.042 43 V HN 0.655 nan 8.190 nan 0.000 0.433 44 R N 1.014 121.486 120.500 -0.046 0.000 2.543 44 R HA 0.462 4.802 4.340 -0.000 0.000 0.268 44 R C 0.929 177.154 176.300 -0.125 0.000 1.067 44 R CA -0.612 55.416 56.100 -0.120 0.000 1.142 44 R CB 0.935 31.093 30.300 -0.237 0.000 1.110 44 R HN 0.787 nan 8.270 nan 0.000 0.549 45 K N 0.430 120.756 120.400 -0.123 0.000 2.362 45 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 45 K C 1.593 178.045 176.600 -0.248 0.000 1.046 45 K CA 1.439 57.662 56.287 -0.108 0.000 0.952 45 K CB 0.044 32.524 32.500 -0.033 0.000 0.753 45 K HN 0.546 nan 8.250 nan 0.000 0.466 46 S N -0.343 115.062 115.700 -0.492 0.000 2.561 46 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 46 S C 1.563 175.896 174.600 -0.445 0.000 0.977 46 S CA 0.569 58.178 58.200 -0.986 0.000 0.926 46 S CB -0.018 62.701 63.200 -0.802 0.000 0.769 46 S HN 0.464 nan 8.310 nan 0.000 0.533 47 G N 0.382 109.029 108.800 -0.255 0.000 2.225 47 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 47 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 47 G C -0.059 174.760 174.900 -0.135 0.000 0.988 47 G CA 0.171 45.176 45.100 -0.157 0.000 0.625 47 G HN 0.514 nan 8.290 nan 0.000 0.527 48 E N 1.478 121.590 120.200 -0.147 0.000 2.390 48 E HA 0.347 4.697 4.350 -0.000 0.000 0.261 48 E C -2.251 174.291 176.600 -0.096 0.000 1.076 48 E CA -1.705 54.633 56.400 -0.104 0.000 0.905 48 E CB 0.432 30.079 29.700 -0.089 0.000 0.984 48 E HN 0.160 nan 8.360 nan 0.000 0.427 49 P HA -0.051 nan 4.420 nan 0.000 0.267 49 P C 0.364 177.655 177.300 -0.015 0.000 1.205 49 P CA 0.290 63.360 63.100 -0.050 0.000 0.765 49 P CB 0.173 31.857 31.700 -0.027 0.000 0.828 50 Y N 4.099 124.341 120.300 -0.096 0.000 2.139 50 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 50 Y C 1.961 177.786 175.900 -0.126 0.000 1.179 50 Y CA 1.530 59.554 58.100 -0.126 0.000 1.161 50 Y CB -0.448 37.895 38.460 -0.196 0.000 0.970 50 Y HN 0.349 nan 8.280 nan 0.000 0.511 51 I N -0.703 119.923 120.570 0.093 0.000 2.657 51 I HA -0.282 3.888 4.170 -0.000 0.000 0.261 51 I C 1.725 177.853 176.117 0.018 0.000 1.212 51 I CA 0.989 62.340 61.300 0.085 0.000 1.453 51 I CB -0.248 37.835 38.000 0.138 0.000 1.092 51 I HN 0.140 nan 8.210 nan 0.000 0.452 52 V N 0.733 120.629 119.914 -0.029 0.000 2.490 52 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 52 V C 2.321 178.335 176.094 -0.134 0.000 1.061 52 V CA 2.210 64.481 62.300 -0.048 0.000 1.064 52 V CB -1.003 30.801 31.823 -0.031 0.000 0.670 52 V HN 0.608 nan 8.190 nan 0.000 0.461 53 H N 1.589 120.497 119.070 -0.270 0.000 2.256 53 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 53 H C -0.128 175.058 175.328 -0.236 0.000 1.071 53 H CA 2.325 58.167 56.048 -0.343 0.000 1.280 53 H CB -1.476 28.081 29.762 -0.343 0.000 1.370 53 H HN 0.291 nan 8.280 nan 0.000 0.490 54 P HA -0.147 nan 4.420 nan 0.000 0.216 54 P C 1.563 178.807 177.300 -0.093 0.000 1.150 54 P CA 1.778 64.793 63.100 -0.143 0.000 0.843 54 P CB -0.107 31.678 31.700 0.142 0.000 0.787 55 I N -1.106 119.470 120.570 0.010 0.000 2.179 55 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 55 I C 2.345 178.370 176.117 -0.153 0.000 1.088 55 I CA 1.408 62.758 61.300 0.084 0.000 1.357 55 I CB -0.649 37.435 38.000 0.140 0.000 1.051 55 I HN -0.024 nan 8.210 nan 0.000 0.409 56 Q N 0.356 119.980 119.800 -0.294 0.000 2.079 56 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 56 Q C 2.490 178.298 176.000 -0.319 0.000 0.974 56 Q CA 1.203 56.805 55.803 -0.335 0.000 0.840 56 Q CB -0.917 27.465 28.738 -0.592 0.000 0.898 56 Q HN 0.382 nan 8.270 nan 0.000 0.430 57 V N 1.516 121.179 119.914 -0.417 0.000 2.282 57 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 57 V C 2.344 178.238 176.094 -0.333 0.000 1.057 57 V CA 2.034 64.118 62.300 -0.360 0.000 1.032 57 V CB -1.189 30.325 31.823 -0.515 0.000 0.645 57 V HN 0.365 nan 8.190 nan 0.000 0.447 58 A N 0.320 122.881 122.820 -0.433 0.000 1.930 58 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 58 A C 2.398 179.766 177.584 -0.360 0.000 1.175 58 A CA 1.688 53.390 52.037 -0.559 0.000 0.627 58 A CB -1.096 17.124 19.000 -1.301 0.000 0.815 58 A HN 0.543 nan 8.150 nan 0.000 0.443 59 G N -0.016 108.628 108.800 -0.260 0.000 2.432 59 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 59 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 59 G C 1.466 176.311 174.900 -0.092 0.000 1.135 59 G CA 1.076 46.098 45.100 -0.130 0.000 0.767 59 G HN 0.477 nan 8.290 nan 0.000 0.550 60 I N 0.165 120.669 120.570 -0.112 0.000 2.315 60 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 60 I C 2.583 178.649 176.117 -0.086 0.000 1.117 60 I CA 0.657 61.910 61.300 -0.079 0.000 1.404 60 I CB -0.063 37.887 38.000 -0.083 0.000 1.071 60 I HN 0.135 nan 8.210 nan 0.000 0.419 61 L N 0.079 121.233 121.223 -0.115 0.000 2.072 61 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 61 L C 2.787 179.631 176.870 -0.043 0.000 1.079 61 L CA 1.132 55.914 54.840 -0.096 0.000 0.752 61 L CB -0.738 41.247 42.059 -0.123 0.000 0.906 61 L HN 0.172 nan 8.230 nan 0.000 0.436 62 A N -0.599 122.202 122.820 -0.032 0.000 1.933 62 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 62 A C 2.096 179.724 177.584 0.073 0.000 1.175 62 A CA 1.882 53.960 52.037 0.068 0.000 0.628 62 A CB -0.564 18.464 19.000 0.045 0.000 0.814 62 A HN 0.400 nan 8.150 nan 0.000 0.444 63 D N -0.197 120.230 120.400 0.046 0.000 2.219 63 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 63 D C 1.623 177.986 176.300 0.106 0.000 0.970 63 D CA 0.860 54.920 54.000 0.099 0.000 0.851 63 D CB -0.000 40.819 40.800 0.032 0.000 0.943 63 D HN 0.468 nan 8.370 nan 0.000 0.488 64 L N -0.294 120.906 121.223 -0.039 0.000 2.610 64 L HA -0.051 4.289 4.340 -0.000 0.000 0.232 64 L C -0.013 176.778 176.870 -0.130 0.000 1.149 64 L CA 0.247 54.959 54.840 -0.212 0.000 0.872 64 L CB -0.385 41.551 42.059 -0.205 0.000 0.992 64 L HN 0.111 nan 8.230 nan 0.000 0.447 65 H N -1.600 117.262 119.070 -0.347 0.000 2.839 65 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 65 H C 0.007 175.075 175.328 -0.434 0.000 1.224 65 H CA 0.193 55.834 56.048 -0.679 0.000 1.144 65 H CB -2.285 27.028 29.762 -0.748 0.000 1.372 65 H HN 0.201 nan 8.280 nan 0.000 0.408 66 L N -0.327 120.865 121.223 -0.052 0.000 2.454 66 L HA 0.204 4.544 4.340 -0.000 0.000 0.256 66 L C 1.510 178.454 176.870 0.124 0.000 1.136 66 L CA -0.586 54.261 54.840 0.013 0.000 0.804 66 L CB 0.423 42.477 42.059 -0.009 0.000 1.181 66 L HN 0.135 nan 8.230 nan 0.000 0.469 67 D N 0.208 120.660 120.400 0.087 0.000 1.652 67 D HA -0.225 4.415 4.640 -0.000 0.000 0.216 67 D C 0.640 177.013 176.300 0.121 0.000 1.327 67 D CA 1.325 55.382 54.000 0.095 0.000 0.982 67 D CB 0.335 41.166 40.800 0.051 0.000 2.058 67 D HN 0.678 nan 8.370 nan 0.000 0.618 68 A N -1.047 121.825 122.820 0.086 0.000 1.984 68 A HA 0.120 4.440 4.320 -0.000 0.000 0.203 68 A C 2.262 179.962 177.584 0.193 0.000 1.292 68 A CA 0.452 52.564 52.037 0.125 0.000 0.782 68 A CB -0.392 18.647 19.000 0.065 0.000 0.924 68 A HN 0.276 nan 8.150 nan 0.000 0.475 69 V N 0.563 120.551 119.914 0.123 0.000 2.287 69 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 69 V C 2.724 178.885 176.094 0.111 0.000 1.053 69 V CA 2.671 65.064 62.300 0.156 0.000 1.027 69 V CB -1.242 30.618 31.823 0.063 0.000 0.646 69 V HN 0.580 nan 8.190 nan 0.000 0.447 70 T N 0.000 114.591 114.554 0.061 0.000 2.708 70 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 70 T C 1.955 176.643 174.700 -0.020 0.000 1.037 70 T CA 1.710 63.819 62.100 0.016 0.000 1.146 70 T CB -0.261 68.609 68.868 0.004 0.000 0.865 70 T HN 0.282 nan 8.240 nan 0.000 0.435 71 V N 1.871 121.779 119.914 -0.009 0.000 2.295 71 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 71 V C 2.934 178.957 176.094 -0.118 0.000 1.049 71 V CA 1.703 63.943 62.300 -0.100 0.000 1.024 71 V CB -1.316 30.475 31.823 -0.053 0.000 0.648 71 V HN 0.532 nan 8.190 nan 0.000 0.447 72 A N -0.901 121.950 122.820 0.052 0.000 1.908 72 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 72 A C 2.322 179.898 177.584 -0.013 0.000 1.181 72 A CA 2.341 54.426 52.037 0.080 0.000 0.627 72 A CB -1.231 17.811 19.000 0.071 0.000 0.818 72 A HN 0.605 nan 8.150 nan 0.000 0.445 73 C N -0.952 118.338 119.300 -0.017 0.000 2.419 73 C HA 0.018 4.478 4.460 -0.000 0.000 0.281 73 C C 2.893 177.888 174.990 0.009 0.000 1.336 73 C CA 0.390 59.400 59.018 -0.013 0.000 1.770 73 C CB -1.675 26.069 27.740 0.008 0.000 1.929 73 C HN 0.729 nan 8.230 nan 0.000 0.509 74 G N -0.152 108.593 108.800 -0.091 0.000 2.421 74 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G C 1.241 176.139 174.900 -0.003 0.000 1.171 74 G CA 0.623 45.624 45.100 -0.165 0.000 0.775 74 G HN 0.413 nan 8.290 nan 0.000 0.543 75 F N 0.534 120.492 119.950 0.013 0.000 2.186 75 F HA 0.154 4.681 4.527 -0.000 0.000 0.299 75 F C 2.385 178.220 175.800 0.057 0.000 1.090 75 F CA 0.618 58.633 58.000 0.024 0.000 1.307 75 F CB -0.255 38.729 39.000 -0.028 0.000 1.019 75 F HN 0.021 nan 8.300 nan 0.000 0.489 76 L N -0.300 121.028 121.223 0.175 0.000 2.592 76 L HA -0.021 4.319 4.340 -0.000 0.000 0.227 76 L C 2.443 179.350 176.870 0.062 0.000 1.127 76 L CA 0.091 54.962 54.840 0.051 0.000 0.884 76 L CB -0.726 41.223 42.059 -0.183 0.000 1.065 76 L HN 0.287 nan 8.230 nan 0.000 0.457 77 H N -1.022 118.083 119.070 0.058 0.000 2.489 77 H HA -0.127 4.429 4.556 -0.000 0.000 0.293 77 H C 0.422 175.828 175.328 0.130 0.000 1.066 77 H CA 1.234 57.320 56.048 0.063 0.000 1.305 77 H CB 0.040 29.819 29.762 0.027 0.000 1.386 77 H HN 0.295 nan 8.280 nan 0.000 0.551 78 D N 0.359 120.503 120.400 -0.426 0.000 2.431 78 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 78 D C 2.000 178.317 176.300 0.029 0.000 1.130 78 D CA -0.073 53.837 54.000 -0.149 0.000 0.834 78 D CB 0.797 41.556 40.800 -0.068 0.000 0.985 78 D HN 0.194 nan 8.370 nan 0.000 0.504 79 V N 0.350 120.263 119.914 -0.002 0.000 2.358 79 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 79 V C 2.455 178.498 176.094 -0.084 0.000 1.047 79 V CA 1.178 63.398 62.300 -0.134 0.000 1.035 79 V CB -0.073 31.713 31.823 -0.062 0.000 0.658 79 V HN 0.085 nan 8.190 nan 0.000 0.452 80 V N -0.357 119.548 119.914 -0.016 0.000 2.453 80 V HA -0.161 3.958 4.120 -0.000 0.000 0.247 80 V C 2.479 178.568 176.094 -0.007 0.000 1.048 80 V CA 1.840 64.140 62.300 0.000 0.000 1.049 80 V CB -0.477 31.362 31.823 0.027 0.000 0.672 80 V HN 0.541 nan 8.190 nan 0.000 0.457 81 E N 0.768 120.968 120.200 0.000 0.000 2.072 81 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 81 E C 1.595 178.185 176.600 -0.017 0.000 0.985 81 E CA 1.610 58.013 56.400 0.006 0.000 0.801 81 E CB -0.155 29.562 29.700 0.027 0.000 0.750 81 E HN 0.592 nan 8.360 nan 0.000 0.452 82 D N -1.011 119.365 120.400 -0.041 0.000 2.398 82 D HA 0.103 4.743 4.640 -0.000 0.000 0.210 82 D C -0.206 176.036 176.300 -0.098 0.000 1.094 82 D CA 0.246 54.200 54.000 -0.077 0.000 0.839 82 D CB 0.831 41.544 40.800 -0.145 0.000 0.963 82 D HN 0.026 nan 8.370 nan 0.000 0.506 83 T N 0.141 114.628 114.554 -0.110 0.000 2.924 83 T HA 0.154 4.504 4.350 -0.000 0.000 0.291 83 T C 0.354 175.010 174.700 -0.073 0.000 1.045 83 T CA -0.618 61.407 62.100 -0.124 0.000 1.015 83 T CB 2.480 71.208 68.868 -0.234 0.000 1.103 83 T HN -0.278 nan 8.240 nan 0.000 0.496 84 D N 0.832 121.196 120.400 -0.060 0.000 2.378 84 D HA 0.093 4.733 4.640 -0.000 0.000 0.227 84 D C 0.679 176.963 176.300 -0.027 0.000 1.012 84 D CA 0.431 54.409 54.000 -0.037 0.000 0.905 84 D CB -0.081 40.699 40.800 -0.033 0.000 0.895 84 D HN 0.443 nan 8.370 nan 0.000 0.532 85 I N 0.993 121.543 120.570 -0.033 0.000 2.692 85 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 85 I C 0.847 176.984 176.117 0.033 0.000 1.159 85 I CA 0.378 61.683 61.300 0.008 0.000 1.423 85 I CB 0.856 38.868 38.000 0.020 0.000 1.380 85 I HN -0.145 nan 8.210 nan 0.000 0.580 86 T N 5.340 119.930 114.554 0.060 0.000 2.937 86 T HA 0.383 4.733 4.350 -0.000 0.000 0.283 86 T C 1.235 175.988 174.700 0.087 0.000 1.012 86 T CA -0.842 61.293 62.100 0.059 0.000 0.997 86 T CB 1.348 70.242 68.868 0.044 0.000 1.136 86 T HN 0.383 nan 8.240 nan 0.000 0.551 87 L N 0.195 121.461 121.223 0.072 0.000 2.046 87 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 87 L C 2.189 179.119 176.870 0.100 0.000 1.077 87 L CA 1.283 56.172 54.840 0.081 0.000 0.747 87 L CB -0.532 41.565 42.059 0.063 0.000 0.896 87 L HN 0.605 nan 8.230 nan 0.000 0.432 88 D N 0.278 120.729 120.400 0.086 0.000 2.116 88 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 88 D C 1.903 178.290 176.300 0.145 0.000 0.998 88 D CA 1.412 55.469 54.000 0.096 0.000 0.836 88 D CB -0.376 40.458 40.800 0.057 0.000 0.951 88 D HN 0.393 nan 8.370 nan 0.000 0.449 89 N N -0.061 118.726 118.700 0.145 0.000 2.069 89 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 89 N C 1.763 177.454 175.510 0.303 0.000 1.031 89 N CA 0.511 53.693 53.050 0.221 0.000 0.852 89 N CB 0.071 38.685 38.487 0.212 0.000 1.018 89 N HN 0.062 nan 8.380 nan 0.000 0.423 90 I N 1.730 122.449 120.570 0.248 0.000 2.118 90 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 90 I C 2.427 178.687 176.117 0.238 0.000 1.070 90 I CA 1.447 62.886 61.300 0.233 0.000 1.327 90 I CB -1.245 36.836 38.000 0.134 0.000 1.034 90 I HN 0.307 nan 8.210 nan 0.000 0.405 91 E N 0.289 120.603 120.200 0.191 0.000 2.085 91 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 91 E C 2.319 179.021 176.600 0.171 0.000 0.994 91 E CA 1.461 57.961 56.400 0.166 0.000 0.801 91 E CB -0.264 29.520 29.700 0.140 0.000 0.743 91 E HN 0.394 nan 8.360 nan 0.000 0.453 92 F N 1.243 121.230 119.950 0.063 0.000 2.259 92 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 92 F C 1.689 177.476 175.800 -0.022 0.000 1.088 92 F CA 1.398 59.415 58.000 0.028 0.000 1.358 92 F CB 0.163 39.182 39.000 0.031 0.000 1.040 92 F HN -0.015 nan 8.300 nan 0.000 0.505 93 D N -0.857 119.527 120.400 -0.028 0.000 2.240 93 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 93 D C 1.187 177.049 176.300 -0.730 0.000 0.963 93 D CA 1.106 54.852 54.000 -0.423 0.000 0.863 93 D CB 0.032 40.595 40.800 -0.396 0.000 0.973 93 D HN 0.358 nan 8.370 nan 0.000 0.501 94 F N -0.016 119.859 119.950 -0.125 0.000 2.746 94 F HA 0.337 4.864 4.527 -0.000 0.000 0.320 94 F C 1.207 177.100 175.800 0.155 0.000 1.097 94 F CA 0.006 58.018 58.000 0.019 0.000 1.195 94 F CB 1.207 40.146 39.000 -0.102 0.000 1.056 94 F HN -0.113 nan 8.300 nan 0.000 0.562 95 G N 0.886 109.788 108.800 0.170 0.000 2.710 95 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.668 95 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.668 95 G C 0.272 175.243 174.900 0.118 0.000 1.320 95 G CA -0.188 44.978 45.100 0.111 0.000 0.860 95 G HN 0.080 nan 8.290 nan 0.000 0.538 96 K N -0.236 120.209 120.400 0.076 0.000 2.103 96 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 96 K C 2.022 178.661 176.600 0.065 0.000 1.052 96 K CA 2.281 58.608 56.287 0.067 0.000 0.945 96 K CB -0.328 32.200 32.500 0.045 0.000 0.722 96 K HN 0.486 nan 8.250 nan 0.000 0.443 97 D N -0.230 120.205 120.400 0.058 0.000 2.084 97 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 97 D C 1.858 178.201 176.300 0.071 0.000 0.990 97 D CA 1.540 55.570 54.000 0.051 0.000 0.826 97 D CB -0.040 40.779 40.800 0.031 0.000 0.971 97 D HN 0.013 nan 8.370 nan 0.000 0.453 98 V N 1.644 121.624 119.914 0.111 0.000 2.332 98 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 98 V C 2.627 178.765 176.094 0.073 0.000 1.055 98 V CA 1.499 63.863 62.300 0.107 0.000 1.038 98 V CB -0.513 31.410 31.823 0.166 0.000 0.651 98 V HN 0.180 nan 8.190 nan 0.000 0.450 99 R N 0.251 120.804 120.500 0.089 0.000 2.083 99 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 99 R C 1.984 178.320 176.300 0.061 0.000 1.137 99 R CA 2.347 58.493 56.100 0.076 0.000 0.951 99 R CB -0.532 29.821 30.300 0.088 0.000 0.851 99 R HN 0.498 nan 8.270 nan 0.000 0.434 100 D N 0.532 120.966 120.400 0.057 0.000 2.144 100 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 100 D C 1.998 178.325 176.300 0.046 0.000 0.984 100 D CA 1.271 55.300 54.000 0.048 0.000 0.834 100 D CB -0.191 40.634 40.800 0.042 0.000 0.955 100 D HN 0.360 nan 8.370 nan 0.000 0.465 101 I N 0.235 120.833 120.570 0.046 0.000 2.202 101 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 101 I C 2.397 178.545 176.117 0.051 0.000 1.091 101 I CA 0.537 61.863 61.300 0.043 0.000 1.368 101 I CB -0.168 37.855 38.000 0.039 0.000 1.058 101 I HN -0.118 nan 8.210 nan 0.000 0.410 102 V N 0.957 120.902 119.914 0.052 0.000 2.332 102 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 102 V C 2.283 178.416 176.094 0.065 0.000 1.055 102 V CA 2.293 64.631 62.300 0.063 0.000 1.038 102 V CB -0.647 31.203 31.823 0.046 0.000 0.651 102 V HN 0.491 nan 8.190 nan 0.000 0.450 103 D N 0.603 121.037 120.400 0.056 0.000 2.104 103 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 103 D C 2.193 178.526 176.300 0.055 0.000 0.994 103 D CA 1.798 55.830 54.000 0.053 0.000 0.830 103 D CB -0.562 40.267 40.800 0.048 0.000 0.959 103 D HN 0.364 nan 8.370 nan 0.000 0.452 104 G N -0.076 108.756 108.800 0.053 0.000 2.422 104 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 104 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 104 G C 1.919 176.860 174.900 0.067 0.000 1.146 104 G CA 0.953 46.085 45.100 0.054 0.000 0.769 104 G HN 0.322 nan 8.290 nan 0.000 0.547 105 V N 0.972 120.932 119.914 0.076 0.000 2.358 105 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 105 V C 3.158 179.317 176.094 0.108 0.000 1.047 105 V CA 2.303 64.660 62.300 0.094 0.000 1.035 105 V CB -0.750 31.140 31.823 0.112 0.000 0.658 105 V HN 0.387 nan 8.190 nan 0.000 0.452 106 T N -0.494 114.120 114.554 0.100 0.000 2.746 106 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 106 T C 1.930 176.676 174.700 0.076 0.000 1.039 106 T CA 1.360 63.514 62.100 0.089 0.000 1.142 106 T CB -0.196 68.715 68.868 0.071 0.000 0.866 106 T HN 0.442 nan 8.240 nan 0.000 0.444 107 K N 0.702 121.143 120.400 0.067 0.000 2.097 107 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 107 K C 2.256 178.897 176.600 0.068 0.000 1.049 107 K CA 0.883 57.205 56.287 0.059 0.000 0.933 107 K CB -0.355 32.175 32.500 0.049 0.000 0.717 107 K HN 0.300 nan 8.250 nan 0.000 0.442 108 L N -0.005 121.269 121.223 0.085 0.000 2.079 108 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 108 L C 2.279 179.225 176.870 0.127 0.000 1.081 108 L CA 1.361 56.268 54.840 0.112 0.000 0.752 108 L CB -0.615 41.533 42.059 0.148 0.000 0.896 108 L HN 0.337 nan 8.230 nan 0.000 0.433 109 G N -1.027 107.841 108.800 0.113 0.000 2.848 109 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.208 109 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.208 109 G C 1.498 176.445 174.900 0.078 0.000 1.152 109 G CA -0.007 45.155 45.100 0.103 0.000 0.789 109 G HN 0.269 nan 8.290 nan 0.000 0.531 110 K N -0.138 120.303 120.400 0.067 0.000 2.367 110 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 110 K C 0.313 176.939 176.600 0.043 0.000 1.027 110 K CA -0.181 56.136 56.287 0.050 0.000 1.075 110 K CB 0.819 33.345 32.500 0.043 0.000 0.845 110 K HN 0.132 nan 8.250 nan 0.000 0.529 111 V N 1.941 121.885 119.914 0.050 0.000 2.775 111 V HA 0.112 4.232 4.120 -0.000 0.000 0.299 111 V C 0.288 176.404 176.094 0.036 0.000 1.062 111 V CA 0.334 62.656 62.300 0.037 0.000 1.063 111 V CB 1.246 33.089 31.823 0.033 0.000 0.994 111 V HN 0.196 nan 8.190 nan 0.000 0.483 133 K N 1.444 121.854 120.400 0.017 0.000 2.574 133 K HA -0.029 4.291 4.320 -0.000 0.000 0.193 133 K C 0.577 177.184 176.600 0.013 0.000 1.035 133 K CA 0.714 57.010 56.287 0.014 0.000 0.982 133 K CB -0.331 32.175 32.500 0.009 0.000 0.795 133 K HN 0.827 nan 8.250 nan 0.000 0.491 134 D N 1.666 122.074 120.400 0.014 0.000 2.493 134 D HA -0.098 4.542 4.640 -0.000 0.000 0.240 134 D C 1.193 177.499 176.300 0.011 0.000 1.142 134 D CA -0.023 53.984 54.000 0.011 0.000 0.872 134 D CB 0.796 41.604 40.800 0.012 0.000 1.173 134 D HN 0.139 nan 8.370 nan 0.000 0.467 135 I N 0.903 121.477 120.570 0.006 0.000 2.381 135 I HA -0.356 3.814 4.170 -0.000 0.000 0.255 135 I C 2.382 178.501 176.117 0.004 0.000 1.140 135 I CA 0.856 62.158 61.300 0.003 0.000 1.404 135 I CB -0.518 37.480 38.000 -0.003 0.000 1.075 135 I HN 0.261 nan 8.210 nan 0.000 0.433 136 R N 1.142 121.645 120.500 0.004 0.000 2.105 136 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 136 R C 2.394 178.697 176.300 0.005 0.000 1.135 136 R CA 1.648 57.749 56.100 0.002 0.000 0.967 136 R CB -0.666 29.638 30.300 0.007 0.000 0.861 136 R HN 0.325 nan 8.270 nan 0.000 0.442 137 V N 1.504 121.428 119.914 0.016 0.000 2.255 137 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 137 V C 2.245 178.355 176.094 0.027 0.000 1.051 137 V CA 1.902 64.218 62.300 0.026 0.000 1.018 137 V CB -0.408 31.436 31.823 0.035 0.000 0.641 137 V HN 0.314 nan 8.190 nan 0.000 0.445 138 I N -0.662 119.925 120.570 0.029 0.000 2.315 138 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 138 I C 2.391 178.519 176.117 0.017 0.000 1.117 138 I CA 1.472 62.797 61.300 0.042 0.000 1.404 138 I CB -0.609 37.415 38.000 0.039 0.000 1.071 138 I HN 0.289 nan 8.210 nan 0.000 0.419 139 L N 0.474 121.694 121.223 -0.006 0.000 2.042 139 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 139 L C 2.677 179.513 176.870 -0.057 0.000 1.076 139 L CA 1.041 55.863 54.840 -0.030 0.000 0.749 139 L CB -0.629 41.408 42.059 -0.036 0.000 0.893 139 L HN 0.069 nan 8.230 nan 0.000 0.432 140 V N -0.227 119.652 119.914 -0.058 0.000 2.307 140 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 140 V C 2.537 178.549 176.094 -0.137 0.000 1.045 140 V CA 1.722 63.960 62.300 -0.104 0.000 1.024 140 V CB -0.446 31.334 31.823 -0.072 0.000 0.651 140 V HN 0.338 nan 8.190 nan 0.000 0.449 141 K N 0.387 120.742 120.400 -0.075 0.000 2.147 141 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 141 K C 1.872 178.363 176.600 -0.181 0.000 1.049 141 K CA 1.499 57.728 56.287 -0.095 0.000 0.936 141 K CB -0.611 31.894 32.500 0.008 0.000 0.722 141 K HN 0.410 nan 8.250 nan 0.000 0.446 142 L N -0.389 120.765 121.223 -0.114 0.000 2.056 142 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 142 L C 2.357 179.152 176.870 -0.124 0.000 1.078 142 L CA 1.280 56.054 54.840 -0.109 0.000 0.749 142 L CB -0.532 41.509 42.059 -0.029 0.000 0.901 142 L HN 0.231 nan 8.230 nan 0.000 0.433 143 A N -0.358 122.385 122.820 -0.129 0.000 1.930 143 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 143 A C 1.945 179.444 177.584 -0.142 0.000 1.175 143 A CA 1.902 53.859 52.037 -0.132 0.000 0.627 143 A CB -0.553 18.348 19.000 -0.165 0.000 0.815 143 A HN 0.432 nan 8.150 nan 0.000 0.443 144 D N -0.308 119.966 120.400 -0.210 0.000 2.092 144 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 144 D C 2.106 178.380 176.300 -0.044 0.000 0.994 144 D CA 1.665 55.574 54.000 -0.152 0.000 0.828 144 D CB -0.137 40.536 40.800 -0.211 0.000 0.963 144 D HN 0.268 nan 8.370 nan 0.000 0.450 145 R N -0.128 120.268 120.500 -0.173 0.000 2.115 145 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 145 R C 2.200 178.433 176.300 -0.111 0.000 1.111 145 R CA 0.827 56.798 56.100 -0.215 0.000 0.976 145 R CB -1.074 28.939 30.300 -0.478 0.000 0.870 145 R HN 0.327 nan 8.270 nan 0.000 0.445 146 L N 0.290 121.469 121.223 -0.073 0.000 2.017 146 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 146 L C 2.295 179.171 176.870 0.009 0.000 1.073 146 L CA 2.238 57.063 54.840 -0.025 0.000 0.745 146 L CB -0.959 41.094 42.059 -0.011 0.000 0.894 146 L HN 0.445 nan 8.230 nan 0.000 0.432 147 H N -0.948 118.105 119.070 -0.027 0.000 2.423 147 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 147 H C 1.633 176.971 175.328 0.018 0.000 1.075 147 H CA 1.409 57.464 56.048 0.012 0.000 1.342 147 H CB 0.302 30.091 29.762 0.044 0.000 1.395 147 H HN 0.412 nan 8.280 nan 0.000 0.530 148 N N 0.192 118.837 118.700 -0.091 0.000 2.244 148 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 148 N C 1.938 177.341 175.510 -0.178 0.000 1.016 148 N CA 0.709 53.656 53.050 -0.173 0.000 0.866 148 N CB -0.095 38.323 38.487 -0.115 0.000 0.980 148 N HN 0.362 nan 8.380 nan 0.000 0.430 149 M N 0.461 119.986 119.600 -0.125 0.000 2.254 149 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 149 M C 1.685 177.946 176.300 -0.065 0.000 1.066 149 M CA 0.948 56.196 55.300 -0.087 0.000 1.123 149 M CB -0.698 31.877 32.600 -0.043 0.000 1.388 149 M HN 0.076 nan 8.290 nan 0.000 0.425 150 R N -0.117 120.324 120.500 -0.098 0.000 2.237 150 R HA -0.045 4.295 4.340 -0.000 0.000 0.219 150 R C 1.130 177.359 176.300 -0.118 0.000 1.080 150 R CA 1.498 57.547 56.100 -0.085 0.000 0.995 150 R CB -0.293 29.959 30.300 -0.080 0.000 0.875 150 R HN 0.477 nan 8.270 nan 0.000 0.462 151 T N -3.133 111.306 114.554 -0.191 0.000 3.252 151 T HA 0.164 4.514 4.350 -0.000 0.000 0.286 151 T C 1.047 175.696 174.700 -0.085 0.000 1.013 151 T CA -0.383 61.654 62.100 -0.106 0.000 0.914 151 T CB 0.252 69.013 68.868 -0.178 0.000 1.131 151 T HN -0.046 nan 8.240 nan 0.000 0.529 152 L N 2.054 123.181 121.223 -0.161 0.000 2.362 152 L HA 0.142 4.482 4.340 -0.000 0.000 0.219 152 L C 2.429 179.106 176.870 -0.323 0.000 1.134 152 L CA 1.387 56.054 54.840 -0.290 0.000 0.807 152 L CB -0.288 41.472 42.059 -0.499 0.000 0.927 152 L HN 0.435 nan 8.230 nan 0.000 0.447 153 K N -2.119 118.120 120.400 -0.269 0.000 2.280 153 K HA -0.197 4.123 4.320 -0.000 0.000 0.202 153 K C 1.332 177.695 176.600 -0.395 0.000 1.047 153 K CA 1.965 58.073 56.287 -0.297 0.000 0.942 153 K CB -0.555 31.755 32.500 -0.316 0.000 0.739 153 K HN 0.428 nan 8.250 nan 0.000 0.457 154 H N -0.392 118.628 119.070 -0.083 0.000 2.548 154 H HA 0.172 4.728 4.556 -0.000 0.000 0.265 154 H C -0.242 175.035 175.328 -0.085 0.000 0.969 154 H CA -0.447 55.557 56.048 -0.073 0.000 1.155 154 H CB 0.168 29.885 29.762 -0.075 0.000 1.394 154 H HN -0.008 nan 8.280 nan 0.000 0.570 155 L N 1.126 122.315 121.223 -0.057 0.000 2.439 155 L HA 0.187 4.527 4.340 -0.000 0.000 0.261 155 L C 0.769 177.592 176.870 -0.079 0.000 1.153 155 L CA -0.077 54.717 54.840 -0.076 0.000 0.808 155 L CB 0.685 42.663 42.059 -0.134 0.000 1.126 155 L HN 0.182 nan 8.230 nan 0.000 0.460 156 R N 1.130 121.594 120.500 -0.060 0.000 2.801 156 R HA 0.083 4.423 4.340 -0.000 0.000 0.273 156 R C 1.169 177.430 176.300 -0.065 0.000 1.080 156 R CA -0.457 55.614 56.100 -0.049 0.000 1.197 156 R CB 0.361 30.641 30.300 -0.033 0.000 1.109 156 R HN 0.523 nan 8.270 nan 0.000 0.535 157 K N 0.843 121.216 120.400 -0.045 0.000 2.009 157 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 157 K C 0.986 177.556 176.600 -0.050 0.000 1.049 157 K CA 1.549 57.812 56.287 -0.040 0.000 0.929 157 K CB -0.010 32.480 32.500 -0.017 0.000 0.714 157 K HN 0.475 nan 8.250 nan 0.000 0.440 158 D N 0.434 120.809 120.400 -0.040 0.000 2.349 158 D HA 0.002 4.642 4.640 -0.000 0.000 0.215 158 D C 1.376 177.645 176.300 -0.051 0.000 1.016 158 D CA 0.610 54.588 54.000 -0.037 0.000 0.870 158 D CB 0.266 41.053 40.800 -0.021 0.000 0.917 158 D HN 0.174 nan 8.370 nan 0.000 0.524 159 K N 0.173 120.533 120.400 -0.068 0.000 2.228 159 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 159 K C 1.919 178.441 176.600 -0.130 0.000 1.051 159 K CA 0.459 56.697 56.287 -0.080 0.000 0.960 159 K CB 0.220 32.674 32.500 -0.076 0.000 0.743 159 K HN 0.167 nan 8.250 nan 0.000 0.458 160 Q N 0.680 120.375 119.800 -0.175 0.000 2.046 160 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 160 Q C 2.118 177.996 176.000 -0.202 0.000 0.975 160 Q CA 1.158 56.772 55.803 -0.315 0.000 0.836 160 Q CB 0.069 28.557 28.738 -0.415 0.000 0.896 160 Q HN 0.254 nan 8.270 nan 0.000 0.428 161 E N 1.183 121.326 120.200 -0.095 0.000 2.031 161 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 161 E C 2.088 178.667 176.600 -0.036 0.000 0.994 161 E CA 1.017 57.393 56.400 -0.039 0.000 0.800 161 E CB -0.041 29.650 29.700 -0.015 0.000 0.752 161 E HN 0.196 nan 8.360 nan 0.000 0.447 162 R N 0.754 121.231 120.500 -0.039 0.000 2.103 162 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 162 R C 2.564 178.849 176.300 -0.025 0.000 1.132 162 R CA 2.085 58.171 56.100 -0.024 0.000 0.925 162 R CB -0.715 29.571 30.300 -0.024 0.000 0.842 162 R HN 0.207 nan 8.270 nan 0.000 0.430 163 I N 1.050 121.591 120.570 -0.048 0.000 2.248 163 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 163 I C 2.452 178.548 176.117 -0.035 0.000 1.107 163 I CA 1.544 62.817 61.300 -0.045 0.000 1.373 163 I CB -0.348 37.599 38.000 -0.088 0.000 1.055 163 I HN 0.300 nan 8.210 nan 0.000 0.418 164 S N 0.088 115.754 115.700 -0.058 0.000 2.383 164 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 164 S C 2.057 176.655 174.600 -0.003 0.000 1.026 164 S CA 1.273 59.457 58.200 -0.027 0.000 0.981 164 S CB -0.284 62.912 63.200 -0.007 0.000 0.818 164 S HN 0.390 nan 8.310 nan 0.000 0.472 165 R N 1.430 121.932 120.500 0.002 0.000 2.081 165 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 165 R C 2.291 178.601 176.300 0.018 0.000 1.131 165 R CA 1.654 57.762 56.100 0.012 0.000 0.960 165 R CB -0.265 30.044 30.300 0.015 0.000 0.856 165 R HN 0.442 nan 8.270 nan 0.000 0.436 166 E N -0.629 119.589 120.200 0.029 0.000 2.110 166 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 166 E C 1.343 177.999 176.600 0.093 0.000 0.988 166 E CA 1.661 58.091 56.400 0.050 0.000 0.804 166 E CB 0.073 29.821 29.700 0.079 0.000 0.745 166 E HN 0.385 nan 8.360 nan 0.000 0.458 167 T N 1.101 115.718 114.554 0.104 0.000 2.708 167 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 167 T C 1.811 176.541 174.700 0.050 0.000 1.037 167 T CA 1.189 63.363 62.100 0.123 0.000 1.146 167 T CB -0.068 68.830 68.868 0.050 0.000 0.865 167 T HN 0.155 nan 8.240 nan 0.000 0.435 168 M N 1.074 120.671 119.600 -0.004 0.000 2.086 168 M HA -0.033 4.447 4.480 -0.000 0.000 0.261 168 M C 2.178 178.473 176.300 -0.009 0.000 1.067 168 M CA 1.629 56.905 55.300 -0.040 0.000 1.116 168 M CB -0.863 31.707 32.600 -0.051 0.000 1.348 168 M HN 0.357 nan 8.290 nan 0.000 0.407 169 E N -0.859 119.340 120.200 -0.002 0.000 2.170 169 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 169 E C 1.916 178.489 176.600 -0.045 0.000 0.981 169 E CA 0.690 57.084 56.400 -0.009 0.000 0.830 169 E CB 0.521 30.217 29.700 -0.006 0.000 0.775 169 E HN 0.464 nan 8.360 nan 0.000 0.470 170 I N -1.303 119.216 120.570 -0.086 0.000 3.518 170 I HA -0.046 4.124 4.170 -0.000 0.000 0.260 170 I C 1.584 177.553 176.117 -0.247 0.000 1.148 170 I CA 0.209 61.381 61.300 -0.213 0.000 1.440 170 I CB -0.114 37.662 38.000 -0.375 0.000 1.485 170 I HN 0.006 nan 8.210 nan 0.000 0.456 171 Y N 1.604 121.896 120.300 -0.013 0.000 2.286 171 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 171 Y C 2.730 178.617 175.900 -0.023 0.000 1.124 171 Y CA 1.241 59.331 58.100 -0.017 0.000 1.178 171 Y CB -0.634 37.814 38.460 -0.019 0.000 1.010 171 Y HN 0.095 nan 8.280 nan 0.000 0.536 172 A N 0.473 123.354 122.820 0.101 0.000 1.873 172 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 172 A C -0.160 177.441 177.584 0.028 0.000 1.186 172 A CA 1.442 53.500 52.037 0.035 0.000 0.616 172 A CB -1.780 17.213 19.000 -0.012 0.000 0.823 172 A HN 0.259 nan 8.150 nan 0.000 0.442 173 P HA -0.124 nan 4.420 nan 0.000 0.219 173 P C 1.496 178.831 177.300 0.058 0.000 1.146 173 P CA 0.678 63.819 63.100 0.069 0.000 0.808 173 P CB -0.008 31.714 31.700 0.036 0.000 0.779 174 L N -0.384 120.850 121.223 0.018 0.000 2.072 174 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 174 L C 2.237 179.117 176.870 0.017 0.000 1.079 174 L CA 1.700 56.542 54.840 0.004 0.000 0.752 174 L CB -1.519 40.536 42.059 -0.006 0.000 0.906 174 L HN -0.131 nan 8.230 nan 0.000 0.436 175 A N -1.685 121.157 122.820 0.036 0.000 1.972 175 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 175 A C 2.367 179.947 177.584 -0.006 0.000 1.169 175 A CA 1.775 53.815 52.037 0.004 0.000 0.635 175 A CB -1.031 17.963 19.000 -0.010 0.000 0.810 175 A HN 0.713 nan 8.150 nan 0.000 0.446 176 H N -0.550 118.450 119.070 -0.117 0.000 2.326 176 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 176 H C 2.345 177.604 175.328 -0.115 0.000 1.081 176 H CA 1.368 57.325 56.048 -0.152 0.000 1.334 176 H CB 0.028 29.710 29.762 -0.132 0.000 1.385 176 H HN 0.429 nan 8.280 nan 0.000 0.504 177 R N -0.141 120.272 120.500 -0.146 0.000 2.127 177 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 177 R C 1.802 178.014 176.300 -0.146 0.000 1.134 177 R CA 0.857 56.842 56.100 -0.193 0.000 0.975 177 R CB 0.034 30.274 30.300 -0.100 0.000 0.865 177 R HN 0.214 nan 8.270 nan 0.000 0.447 178 L N -0.574 120.593 121.223 -0.095 0.000 2.591 178 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 178 L C 1.332 178.156 176.870 -0.076 0.000 1.133 178 L CA 1.147 55.945 54.840 -0.070 0.000 0.880 178 L CB -0.260 41.775 42.059 -0.040 0.000 1.033 178 L HN 0.458 nan 8.230 nan 0.000 0.450 179 G N -0.011 108.721 108.800 -0.113 0.000 2.162 179 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 179 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 179 G C 0.561 175.403 174.900 -0.097 0.000 0.976 179 G CA 0.264 45.302 45.100 -0.103 0.000 0.655 179 G HN 0.361 nan 8.290 nan 0.000 0.533 180 I N 1.896 122.411 120.570 -0.091 0.000 2.224 180 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 180 I C 1.685 177.686 176.117 -0.194 0.000 1.155 180 I CA 0.276 61.528 61.300 -0.079 0.000 1.297 180 I CB 0.896 38.871 38.000 -0.040 0.000 1.487 180 I HN 0.111 nan 8.210 nan 0.000 0.564 181 S N 4.155 119.649 115.700 -0.343 0.000 2.368 181 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 181 S C 2.255 176.447 174.600 -0.679 0.000 1.029 181 S CA 1.237 58.940 58.200 -0.829 0.000 0.988 181 S CB 0.029 62.574 63.200 -1.091 0.000 0.838 181 S HN 0.540 nan 8.310 nan 0.000 0.462 182 R N 0.584 120.964 120.500 -0.200 0.000 2.103 182 R HA -0.041 4.299 4.340 -0.000 0.000 0.242 182 R C 2.152 178.474 176.300 0.037 0.000 1.142 182 R CA 1.444 57.593 56.100 0.082 0.000 0.960 182 R CB -0.832 29.594 30.300 0.210 0.000 0.858 182 R HN 0.508 nan 8.270 nan 0.000 0.439 183 I N 0.526 121.074 120.570 -0.037 0.000 2.406 183 I HA -0.207 3.963 4.170 -0.000 0.000 0.249 183 I C 2.673 178.759 176.117 -0.053 0.000 1.122 183 I CA 0.774 62.060 61.300 -0.024 0.000 1.431 183 I CB -0.238 37.745 38.000 -0.029 0.000 1.087 183 I HN 0.126 nan 8.210 nan 0.000 0.424 184 K N 0.733 121.038 120.400 -0.158 0.000 2.063 184 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 184 K C 2.130 178.678 176.600 -0.087 0.000 1.048 184 K CA 1.669 57.852 56.287 -0.173 0.000 0.928 184 K CB -0.163 32.151 32.500 -0.309 0.000 0.713 184 K HN 0.256 nan 8.250 nan 0.000 0.442 185 W N 1.620 122.835 121.300 -0.141 0.000 2.355 185 W HA -0.117 4.543 4.660 -0.000 0.000 0.309 185 W C 2.157 178.621 176.519 -0.090 0.000 1.206 185 W CA 1.139 58.356 57.345 -0.214 0.000 1.284 185 W CB -0.924 28.227 29.460 -0.514 0.000 1.145 185 W HN 0.375 nan 8.180 nan 0.000 0.502 186 E N -0.120 120.185 120.200 0.175 0.000 2.072 186 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 186 E C 2.194 178.841 176.600 0.080 0.000 0.985 186 E CA 0.990 57.468 56.400 0.130 0.000 0.801 186 E CB -0.180 29.586 29.700 0.110 0.000 0.750 186 E HN -0.073 nan 8.360 nan 0.000 0.452 187 L N 1.531 122.781 121.223 0.045 0.000 2.046 187 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 187 L C 2.050 178.912 176.870 -0.012 0.000 1.077 187 L CA 1.740 56.588 54.840 0.014 0.000 0.747 187 L CB -0.732 41.330 42.059 0.005 0.000 0.896 187 L HN 0.179 nan 8.230 nan 0.000 0.432 188 E N -0.735 119.454 120.200 -0.019 0.000 2.077 188 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 188 E C 1.716 178.275 176.600 -0.068 0.000 0.989 188 E CA 1.304 57.620 56.400 -0.139 0.000 0.800 188 E CB -0.053 29.598 29.700 -0.083 0.000 0.746 188 E HN 0.466 nan 8.360 nan 0.000 0.452 189 D N 0.520 120.977 120.400 0.095 0.000 2.144 189 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 189 D C 2.010 178.376 176.300 0.111 0.000 0.978 189 D CA 0.749 54.882 54.000 0.221 0.000 0.833 189 D CB -0.110 40.854 40.800 0.274 0.000 0.961 189 D HN 0.127 nan 8.370 nan 0.000 0.470 190 L N 0.439 121.680 121.223 0.029 0.000 2.056 190 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 190 L C 2.472 179.326 176.870 -0.028 0.000 1.078 190 L CA 1.119 55.935 54.840 -0.039 0.000 0.749 190 L CB -0.382 41.690 42.059 0.022 0.000 0.901 190 L HN -0.024 nan 8.230 nan 0.000 0.433 191 A N -0.314 122.505 122.820 -0.002 0.000 1.898 191 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 191 A C 2.168 179.753 177.584 0.002 0.000 1.181 191 A CA 1.252 53.300 52.037 0.017 0.000 0.620 191 A CB -0.805 18.168 19.000 -0.045 0.000 0.819 191 A HN 0.369 nan 8.150 nan 0.000 0.442 192 F N 1.210 121.019 119.950 -0.234 0.000 2.161 192 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 192 F C 2.294 177.910 175.800 -0.306 0.000 1.089 192 F CA 1.746 59.620 58.000 -0.210 0.000 1.282 192 F CB -0.466 38.496 39.000 -0.064 0.000 1.010 192 F HN 0.329 nan 8.300 nan 0.000 0.485 193 R N -1.035 119.038 120.500 -0.711 0.000 2.117 193 R HA -0.258 4.082 4.340 -0.000 0.000 0.243 193 R C 1.902 177.624 176.300 -0.962 0.000 1.143 193 R CA 2.391 57.646 56.100 -1.409 0.000 0.968 193 R CB -0.757 28.450 30.300 -1.821 0.000 0.863 193 R HN 0.379 nan 8.270 nan 0.000 0.444 194 Y N -0.105 119.955 120.300 -0.400 0.000 2.436 194 Y HA 0.111 4.661 4.550 -0.000 0.000 0.288 194 Y C 1.986 177.770 175.900 -0.194 0.000 1.112 194 Y CA 0.474 58.423 58.100 -0.252 0.000 1.220 194 Y CB 0.045 38.389 38.460 -0.193 0.000 1.073 194 Y HN -0.033 nan 8.280 nan 0.000 0.552 195 L N -0.486 120.703 121.223 -0.056 0.000 2.156 195 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 195 L C 0.577 177.380 176.870 -0.112 0.000 1.095 195 L CA 1.102 55.918 54.840 -0.040 0.000 0.770 195 L CB -0.025 42.052 42.059 0.030 0.000 0.914 195 L HN 0.170 nan 8.230 nan 0.000 0.439 196 N N -0.218 118.298 118.700 -0.308 0.000 2.716 196 N HA 0.005 4.745 4.740 -0.000 0.000 0.245 196 N C 0.723 175.966 175.510 -0.445 0.000 1.495 196 N CA 0.013 52.856 53.050 -0.345 0.000 0.759 196 N CB 0.800 39.050 38.487 -0.395 0.000 1.261 196 N HN 0.282 nan 8.380 nan 0.000 0.515 197 E N -0.333 119.704 120.200 -0.273 0.000 2.171 197 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 197 E C 1.059 177.642 176.600 -0.028 0.000 0.997 197 E CA 2.141 58.422 56.400 -0.199 0.000 0.810 197 E CB -0.059 29.616 29.700 -0.042 0.000 0.738 197 E HN 0.459 nan 8.360 nan 0.000 0.467 198 T N -0.909 113.627 114.554 -0.029 0.000 2.737 198 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 198 T C 1.797 176.499 174.700 0.004 0.000 1.038 198 T CA 1.064 63.187 62.100 0.037 0.000 1.144 198 T CB -0.193 68.688 68.868 0.021 0.000 0.866 198 T HN 0.052 nan 8.240 nan 0.000 0.434 199 E N 0.498 120.645 120.200 -0.088 0.000 2.152 199 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 199 E C 1.708 178.245 176.600 -0.106 0.000 0.983 199 E CA 0.466 56.848 56.400 -0.030 0.000 0.818 199 E CB -0.454 29.278 29.700 0.054 0.000 0.758 199 E HN 0.664 nan 8.360 nan 0.000 0.467 200 F N 0.492 120.100 119.950 -0.570 0.000 2.102 200 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 200 F C 1.984 177.598 175.800 -0.310 0.000 1.105 200 F CA 1.421 59.082 58.000 -0.565 0.000 1.239 200 F CB -0.337 38.117 39.000 -0.910 0.000 0.991 200 F HN -0.056 nan 8.300 nan 0.000 0.474 201 Y N 0.829 121.063 120.300 -0.110 0.000 2.200 201 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 201 Y C 2.566 178.396 175.900 -0.117 0.000 1.137 201 Y CA 1.807 59.820 58.100 -0.145 0.000 1.163 201 Y CB -0.958 37.487 38.460 -0.024 0.000 0.988 201 Y HN 0.100 nan 8.280 nan 0.000 0.518 202 K N 0.722 121.168 120.400 0.077 0.000 2.026 202 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 202 K C 1.827 178.452 176.600 0.042 0.000 1.048 202 K CA 1.952 58.285 56.287 0.077 0.000 0.929 202 K CB -0.468 32.072 32.500 0.067 0.000 0.713 202 K HN 0.287 nan 8.250 nan 0.000 0.439 203 I N 0.910 121.469 120.570 -0.019 0.000 2.315 203 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 203 I C 2.134 178.180 176.117 -0.120 0.000 1.117 203 I CA 0.971 62.239 61.300 -0.054 0.000 1.404 203 I CB -0.098 37.898 38.000 -0.005 0.000 1.071 203 I HN 0.167 nan 8.210 nan 0.000 0.419 204 S N -0.562 115.006 115.700 -0.219 0.000 2.383 204 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 204 S C 1.962 176.520 174.600 -0.071 0.000 1.026 204 S CA 1.233 59.295 58.200 -0.230 0.000 0.981 204 S CB -0.384 62.571 63.200 -0.409 0.000 0.818 204 S HN 0.527 nan 8.310 nan 0.000 0.472 205 H N 1.536 120.550 119.070 -0.092 0.000 2.357 205 H HA 0.154 4.710 4.556 -0.000 0.000 0.301 205 H C 1.971 177.269 175.328 -0.049 0.000 1.082 205 H CA 1.657 57.676 56.048 -0.047 0.000 1.342 205 H CB -0.228 29.521 29.762 -0.022 0.000 1.389 205 H HN 0.271 nan 8.280 nan 0.000 0.511 206 M N -0.803 118.727 119.600 -0.116 0.000 2.175 206 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 206 M C 2.512 178.717 176.300 -0.159 0.000 1.063 206 M CA 1.534 56.737 55.300 -0.163 0.000 1.119 206 M CB -0.156 32.408 32.600 -0.062 0.000 1.377 206 M HN 0.395 nan 8.290 nan 0.000 0.415 207 M N 0.437 119.958 119.600 -0.132 0.000 2.117 207 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 207 M C 0.910 177.136 176.300 -0.123 0.000 1.065 207 M CA 1.594 56.822 55.300 -0.121 0.000 1.114 207 M CB -0.111 32.417 32.600 -0.120 0.000 1.361 207 M HN 0.252 nan 8.290 nan 0.000 0.408 208 N N 0.876 119.494 118.700 -0.137 0.000 2.413 208 N HA -0.007 4.733 4.740 -0.000 0.000 0.207 208 N C -0.569 174.833 175.510 -0.180 0.000 1.206 208 N CA 0.240 53.215 53.050 -0.124 0.000 0.832 208 N CB 0.222 38.662 38.487 -0.078 0.000 1.037 208 N HN 0.323 nan 8.380 nan 0.000 0.467 209 E N 1.848 121.917 120.200 -0.218 0.000 2.267 209 E HA 0.163 4.513 4.350 -0.000 0.000 0.241 209 E C -0.297 176.230 176.600 -0.122 0.000 0.950 209 E CA -0.024 56.254 56.400 -0.203 0.000 0.776 209 E CB 0.669 30.205 29.700 -0.275 0.000 1.207 209 E HN 0.412 nan 8.360 nan 0.000 0.436 218 V N 1.679 121.576 119.914 -0.028 0.000 2.223 218 V HA -0.393 3.727 4.120 -0.000 0.000 0.253 218 V C 2.000 178.097 176.094 0.005 0.000 1.061 218 V CA 2.726 65.012 62.300 -0.025 0.000 1.035 218 V CB -0.620 31.190 31.823 -0.023 0.000 0.653 218 V HN 0.509 nan 8.190 nan 0.000 0.454 219 D N -0.745 119.664 120.400 0.016 0.000 2.190 219 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 219 D C 1.996 178.322 176.300 0.043 0.000 0.992 219 D CA 1.429 55.448 54.000 0.032 0.000 0.854 219 D CB -0.419 40.398 40.800 0.028 0.000 0.936 219 D HN 0.566 nan 8.370 nan 0.000 0.462 220 D N 0.241 120.665 120.400 0.040 0.000 2.084 220 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 220 D C 2.312 178.669 176.300 0.094 0.000 0.985 220 D CA 0.428 54.463 54.000 0.058 0.000 0.826 220 D CB 0.030 40.860 40.800 0.049 0.000 0.978 220 D HN 0.169 nan 8.370 nan 0.000 0.456 221 I N 0.470 121.092 120.570 0.086 0.000 2.286 221 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 221 I C 2.558 178.772 176.117 0.162 0.000 1.115 221 I CA 0.457 61.842 61.300 0.141 0.000 1.392 221 I CB 0.017 38.004 38.000 -0.022 0.000 1.065 221 I HN -0.073 nan 8.210 nan 0.000 0.418 222 V N 0.213 120.182 119.914 0.091 0.000 2.295 222 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 222 V C 2.470 178.625 176.094 0.102 0.000 1.049 222 V CA 2.484 64.837 62.300 0.089 0.000 1.024 222 V CB -0.942 30.922 31.823 0.069 0.000 0.648 222 V HN 0.472 nan 8.190 nan 0.000 0.447 223 T N -0.425 114.183 114.554 0.091 0.000 2.665 223 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 223 T C 1.948 176.701 174.700 0.088 0.000 1.035 223 T CA 1.741 63.888 62.100 0.078 0.000 1.151 223 T CB -0.241 68.666 68.868 0.065 0.000 0.862 223 T HN 0.438 nan 8.240 nan 0.000 0.438 224 K N 0.408 120.881 120.400 0.121 0.000 2.001 224 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 224 K C 2.294 178.963 176.600 0.114 0.000 1.050 224 K CA 1.565 57.918 56.287 0.111 0.000 0.934 224 K CB -0.510 32.099 32.500 0.181 0.000 0.718 224 K HN 0.322 nan 8.250 nan 0.000 0.443 225 I N 1.133 121.817 120.570 0.191 0.000 2.091 225 I HA -0.358 3.812 4.170 -0.000 0.000 0.239 225 I C 2.437 178.608 176.117 0.090 0.000 1.061 225 I CA 1.561 62.968 61.300 0.178 0.000 1.317 225 I CB -0.314 37.818 38.000 0.221 0.000 1.031 225 I HN 0.197 nan 8.210 nan 0.000 0.401 226 K N 0.286 120.728 120.400 0.069 0.000 2.044 226 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 226 K C 2.356 178.942 176.600 -0.025 0.000 1.049 226 K CA 2.061 58.359 56.287 0.019 0.000 0.927 226 K CB -0.298 32.227 32.500 0.042 0.000 0.713 226 K HN 0.220 nan 8.250 nan 0.000 0.443 227 S N -0.288 115.419 115.700 0.012 0.000 2.382 227 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 227 S C 1.926 176.514 174.600 -0.020 0.000 1.027 227 S CA 1.051 59.250 58.200 -0.002 0.000 0.991 227 S CB -0.301 62.915 63.200 0.027 0.000 0.823 227 S HN 0.429 nan 8.310 nan 0.000 0.469 228 Y N 2.483 122.699 120.300 -0.140 0.000 2.286 228 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 228 Y C 2.661 178.375 175.900 -0.310 0.000 1.124 228 Y CA 1.952 59.932 58.100 -0.199 0.000 1.178 228 Y CB -0.931 37.413 38.460 -0.194 0.000 1.010 228 Y HN 0.503 nan 8.280 nan 0.000 0.536 229 T N -3.918 110.386 114.554 -0.416 0.000 2.852 229 T HA -0.078 4.272 4.350 -0.000 0.000 0.256 229 T C 1.857 176.184 174.700 -0.622 0.000 1.038 229 T CA 1.370 63.092 62.100 -0.630 0.000 1.141 229 T CB -1.072 67.611 68.868 -0.308 0.000 0.869 229 T HN 0.251 nan 8.240 nan 0.000 0.439 230 T N 2.529 116.774 114.554 -0.514 0.000 2.620 230 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 230 T C 1.853 176.199 174.700 -0.591 0.000 1.044 230 T CA 2.112 63.784 62.100 -0.714 0.000 1.161 230 T CB -0.645 68.015 68.868 -0.347 0.000 0.862 230 T HN 0.651 nan 8.240 nan 0.000 0.438 231 E N 1.402 121.370 120.200 -0.388 0.000 2.171 231 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 231 E C 1.956 178.338 176.600 -0.364 0.000 0.997 231 E CA 1.342 57.564 56.400 -0.297 0.000 0.810 231 E CB -0.396 29.160 29.700 -0.240 0.000 0.738 231 E HN 0.383 nan 8.360 nan 0.000 0.467 232 Q N -0.500 118.962 119.800 -0.564 0.000 2.444 232 Q HA 0.178 4.518 4.340 -0.000 0.000 0.206 232 Q C 1.001 176.808 176.000 -0.323 0.000 0.948 232 Q CA 0.822 56.307 55.803 -0.531 0.000 0.946 232 Q CB 0.380 28.524 28.738 -0.990 0.000 1.027 232 Q HN 0.470 nan 8.270 nan 0.000 0.513 233 G N 0.908 109.506 108.800 -0.336 0.000 2.142 233 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 233 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 233 G C -0.384 174.438 174.900 -0.130 0.000 1.015 233 G CA -0.020 45.007 45.100 -0.121 0.000 0.716 233 G HN 0.330 nan 8.290 nan 0.000 0.508 234 L N 0.010 120.932 121.223 -0.502 0.000 2.362 234 L HA 0.833 5.173 4.340 -0.000 0.000 0.275 234 L C -0.724 175.806 176.870 -0.568 0.000 0.998 234 L CA -1.140 53.547 54.840 -0.254 0.000 0.820 234 L CB 1.157 43.143 42.059 -0.121 0.000 1.270 234 L HN 0.016 nan 8.230 nan 0.000 0.415 235 F N 2.171 122.121 119.950 0.001 0.000 2.532 235 F HA 0.861 5.388 4.527 -0.000 0.000 0.321 235 F C 0.600 176.410 175.800 0.017 0.000 1.089 235 F CA -0.686 57.316 58.000 0.004 0.000 0.926 235 F CB 2.239 41.240 39.000 0.001 0.000 1.168 235 F HN 0.406 nan 8.300 nan 0.000 0.459 236 G N 0.614 109.510 108.800 0.162 0.000 2.646 236 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 236 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 236 G C -2.273 172.690 174.900 0.105 0.000 1.445 236 G CA -0.871 44.294 45.100 0.108 0.000 0.814 236 G HN 0.347 nan 8.290 nan 0.000 0.495 237 D N 0.696 121.156 120.400 0.100 0.000 2.313 237 D HA 0.424 5.064 4.640 -0.000 0.000 0.239 237 D C 0.061 176.442 176.300 0.134 0.000 1.142 237 D CA 0.084 54.171 54.000 0.145 0.000 0.847 237 D CB 1.877 42.782 40.800 0.176 0.000 1.082 237 D HN 0.565 nan 8.370 nan 0.000 0.480 238 V N 2.868 122.864 119.914 0.137 0.000 2.588 238 V HA 0.854 4.974 4.120 -0.000 0.000 0.304 238 V C -1.640 174.521 176.094 0.112 0.000 1.042 238 V CA -0.556 61.752 62.300 0.014 0.000 0.877 238 V CB 1.262 33.090 31.823 0.008 0.000 0.996 238 V HN 0.551 nan 8.190 nan 0.000 0.425 239 Y N 2.372 122.670 120.300 -0.004 0.000 2.677 239 Y HA 0.832 5.382 4.550 -0.000 0.000 0.334 239 Y C 0.128 176.015 175.900 -0.022 0.000 1.196 239 Y CA -0.793 57.302 58.100 -0.008 0.000 1.059 239 Y CB 0.766 39.220 38.460 -0.010 0.000 1.315 239 Y HN 1.017 nan 8.280 nan 0.000 0.455 240 G N 2.240 111.128 108.800 0.146 0.000 2.340 240 G HA2 0.302 4.262 3.960 -0.000 0.000 0.245 240 G HA3 0.302 4.262 3.960 -0.000 0.000 0.245 240 G C -0.613 174.360 174.900 0.123 0.000 1.294 240 G CA -0.620 44.513 45.100 0.055 0.000 0.896 240 G HN 0.808 nan 8.290 nan 0.000 0.522 241 R N 3.367 123.856 120.500 -0.018 0.000 2.357 241 R HA 0.301 4.641 4.340 -0.000 0.000 0.296 241 R C -1.942 174.305 176.300 -0.087 0.000 1.052 241 R CA -1.486 54.602 56.100 -0.021 0.000 0.988 241 R CB 0.958 31.191 30.300 -0.111 0.000 1.025 241 R HN 0.367 nan 8.270 nan 0.000 0.469 242 P HA 0.121 nan 4.420 nan 0.000 0.276 242 P C -1.234 175.705 177.300 -0.601 0.000 1.235 242 P CA -0.037 62.894 63.100 -0.281 0.000 0.772 242 P CB 1.039 32.599 31.700 -0.234 0.000 0.871 243 K N 1.968 122.035 120.400 -0.554 0.000 2.118 243 K HA 0.357 4.677 4.320 -0.000 0.000 0.254 243 K C -0.091 176.046 176.600 -0.772 0.000 0.961 243 K CA -0.674 55.242 56.287 -0.618 0.000 0.876 243 K CB 0.755 33.075 32.500 -0.300 0.000 1.077 243 K HN 0.578 nan 8.250 nan 0.000 0.440 244 H N 3.460 122.362 119.070 -0.279 0.000 2.495 244 H HA 0.192 4.748 4.556 -0.000 0.000 0.348 244 H C 1.210 176.470 175.328 -0.113 0.000 1.113 244 H CA -0.628 55.283 56.048 -0.228 0.000 1.195 244 H CB 1.349 30.876 29.762 -0.391 0.000 1.521 244 H HN 0.507 nan 8.280 nan 0.000 0.509 245 I N 1.094 121.708 120.570 0.073 0.000 2.118 245 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 245 I C 2.150 178.290 176.117 0.039 0.000 1.070 245 I CA 1.809 63.146 61.300 0.061 0.000 1.327 245 I CB -0.562 37.525 38.000 0.145 0.000 1.034 245 I HN 0.579 nan 8.210 nan 0.000 0.405 246 Y N 2.012 122.252 120.300 -0.100 0.000 2.242 246 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 246 Y C 2.880 178.686 175.900 -0.157 0.000 1.137 246 Y CA 1.504 59.393 58.100 -0.352 0.000 1.181 246 Y CB -0.287 37.999 38.460 -0.290 0.000 0.989 246 Y HN 0.093 nan 8.280 nan 0.000 0.527 247 S N 0.464 116.141 115.700 -0.038 0.000 2.359 247 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 247 S C 2.018 176.532 174.600 -0.144 0.000 1.035 247 S CA 1.522 59.673 58.200 -0.083 0.000 1.018 247 S CB -0.434 62.779 63.200 0.022 0.000 0.876 247 S HN 0.407 nan 8.310 nan 0.000 0.448 248 I N 0.581 121.067 120.570 -0.140 0.000 2.208 248 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 248 I C 2.226 178.156 176.117 -0.311 0.000 1.097 248 I CA 1.559 62.724 61.300 -0.225 0.000 1.363 248 I CB -1.058 36.799 38.000 -0.239 0.000 1.051 248 I HN 0.334 nan 8.210 nan 0.000 0.413 249 Y N 1.870 121.930 120.300 -0.399 0.000 2.181 249 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 249 Y C 2.904 178.563 175.900 -0.402 0.000 1.146 249 Y CA 1.738 59.594 58.100 -0.407 0.000 1.164 249 Y CB -0.370 37.748 38.460 -0.569 0.000 0.982 249 Y HN -0.025 nan 8.280 nan 0.000 0.515 250 R N 0.364 120.568 120.500 -0.494 0.000 2.070 250 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 250 R C 2.138 178.273 176.300 -0.275 0.000 1.137 250 R CA 2.000 57.835 56.100 -0.442 0.000 0.945 250 R CB -0.217 29.861 30.300 -0.371 0.000 0.845 250 R HN 0.259 nan 8.270 nan 0.000 0.430 251 K N -0.333 119.983 120.400 -0.140 0.000 2.519 251 K HA -0.068 4.252 4.320 -0.000 0.000 0.196 251 K C 1.596 178.300 176.600 0.172 0.000 1.041 251 K CA 0.919 57.246 56.287 0.067 0.000 0.954 251 K CB 0.137 32.809 32.500 0.288 0.000 0.774 251 K HN 0.229 nan 8.250 nan 0.000 0.480 252 M N -0.080 119.435 119.600 -0.141 0.000 2.382 252 M HA 0.040 4.520 4.480 -0.000 0.000 0.247 252 M C 0.878 177.029 176.300 -0.249 0.000 1.104 252 M CA -0.029 55.169 55.300 -0.170 0.000 1.030 252 M CB 0.539 32.909 32.600 -0.384 0.000 1.424 252 M HN 0.029 nan 8.290 nan 0.000 0.486 263 F N 2.747 122.665 119.950 -0.053 0.000 2.679 263 F HA 0.148 4.675 4.527 -0.000 0.000 0.351 263 F C 0.586 176.344 175.800 -0.069 0.000 1.279 263 F CA -0.280 57.681 58.000 -0.066 0.000 1.227 263 F CB -0.673 38.284 39.000 -0.072 0.000 1.623 263 F HN 0.118 nan 8.300 nan 0.000 0.666 264 D N 3.321 123.733 120.400 0.021 0.000 2.494 264 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 264 D C -0.612 175.652 176.300 -0.060 0.000 1.153 264 D CA -0.101 53.890 54.000 -0.015 0.000 0.954 264 D CB 0.988 41.767 40.800 -0.035 0.000 1.034 264 D HN 0.222 nan 8.370 nan 0.000 0.518 265 L N 3.272 124.470 121.223 -0.040 0.000 2.329 265 L HA 0.480 4.820 4.340 -0.000 0.000 0.279 265 L C -0.581 176.233 176.870 -0.094 0.000 1.014 265 L CA -0.591 54.196 54.840 -0.088 0.000 0.814 265 L CB 1.768 43.786 42.059 -0.069 0.000 1.257 265 L HN 0.178 nan 8.230 nan 0.000 0.424 266 I N 4.587 125.078 120.570 -0.131 0.000 2.354 266 I HA 0.503 4.673 4.170 -0.000 0.000 0.286 266 I C -0.160 175.866 176.117 -0.151 0.000 1.007 266 I CA -0.436 60.782 61.300 -0.136 0.000 1.167 266 I CB 1.552 39.456 38.000 -0.161 0.000 1.320 266 I HN 0.724 nan 8.210 nan 0.000 0.458 267 A N 8.468 131.207 122.820 -0.135 0.000 2.260 267 A HA 0.771 5.091 4.320 -0.000 0.000 0.314 267 A C -0.479 177.016 177.584 -0.149 0.000 1.257 267 A CA -0.392 51.557 52.037 -0.147 0.000 0.871 267 A CB 0.383 19.295 19.000 -0.147 0.000 1.166 267 A HN 0.552 nan 8.150 nan 0.000 0.522 268 I N 1.327 121.797 120.570 -0.167 0.000 2.646 268 I HA 0.586 4.756 4.170 -0.000 0.000 0.299 268 I C 0.022 175.999 176.117 -0.233 0.000 1.036 268 I CA -0.660 60.525 61.300 -0.191 0.000 1.074 268 I CB 2.102 40.008 38.000 -0.157 0.000 1.258 268 I HN 0.811 nan 8.210 nan 0.000 0.430 269 R N 2.600 122.865 120.500 -0.391 0.000 2.686 269 R HA 0.691 5.031 4.340 -0.000 0.000 0.286 269 R C -1.778 174.263 176.300 -0.432 0.000 0.969 269 R CA -0.126 55.715 56.100 -0.432 0.000 0.898 269 R CB 1.670 31.591 30.300 -0.632 0.000 1.183 269 R HN 0.746 nan 8.270 nan 0.000 0.456 270 C N 3.758 122.920 119.300 -0.230 0.000 2.346 270 C HA 0.537 4.997 4.460 -0.000 0.000 0.326 270 C C -0.775 174.159 174.990 -0.093 0.000 1.224 270 C CA -0.880 58.059 59.018 -0.132 0.000 1.408 270 C CB 1.206 28.914 27.740 -0.053 0.000 2.089 270 C HN 0.515 nan 8.230 nan 0.000 0.456 271 V N 6.032 125.913 119.914 -0.055 0.000 2.370 271 V HA 0.556 4.676 4.120 -0.000 0.000 0.283 271 V C -0.039 176.059 176.094 0.006 0.000 1.023 271 V CA -0.109 62.169 62.300 -0.036 0.000 0.857 271 V CB 1.285 33.080 31.823 -0.047 0.000 0.985 271 V HN 0.800 nan 8.190 nan 0.000 0.443 272 M N 2.949 122.553 119.600 0.007 0.000 2.849 272 M HA 0.553 5.033 4.480 -0.000 0.000 0.299 272 M C 0.881 177.205 176.300 0.039 0.000 1.223 272 M CA -0.619 54.699 55.300 0.031 0.000 0.856 272 M CB 1.174 33.787 32.600 0.023 0.000 1.680 272 M HN 0.515 nan 8.290 nan 0.000 0.506 273 E N 0.345 120.577 120.200 0.054 0.000 2.140 273 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 273 E C 0.168 176.796 176.600 0.046 0.000 0.973 273 E CA 0.794 57.224 56.400 0.051 0.000 0.829 273 E CB 0.391 30.127 29.700 0.060 0.000 0.781 273 E HN 0.829 nan 8.360 nan 0.000 0.466 274 T N -2.883 111.701 114.554 0.050 0.000 2.887 274 T HA 0.227 4.577 4.350 -0.000 0.000 0.292 274 T C 0.616 175.352 174.700 0.059 0.000 1.087 274 T CA -0.849 61.283 62.100 0.053 0.000 1.009 274 T CB 1.751 70.655 68.868 0.059 0.000 1.203 274 T HN -0.194 nan 8.240 nan 0.000 0.518 275 Q N 0.335 120.181 119.800 0.077 0.000 2.167 275 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 275 Q C 2.321 178.442 176.000 0.203 0.000 0.970 275 Q CA 1.361 57.236 55.803 0.121 0.000 0.855 275 Q CB -0.274 28.556 28.738 0.153 0.000 0.911 275 Q HN 0.755 nan 8.270 nan 0.000 0.438 276 S N 1.215 117.006 115.700 0.153 0.000 2.359 276 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 276 S C 1.297 175.980 174.600 0.139 0.000 1.035 276 S CA 1.649 59.940 58.200 0.151 0.000 1.018 276 S CB -0.147 63.104 63.200 0.084 0.000 0.876 276 S HN 0.271 nan 8.310 nan 0.000 0.448 277 D N 0.382 120.840 120.400 0.097 0.000 2.219 277 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 277 D C 1.936 178.263 176.300 0.045 0.000 0.970 277 D CA 0.635 54.682 54.000 0.078 0.000 0.851 277 D CB -0.302 40.544 40.800 0.076 0.000 0.943 277 D HN 0.275 nan 8.370 nan 0.000 0.488 278 V N 0.142 120.061 119.914 0.009 0.000 2.261 278 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 278 V C 1.803 177.787 176.094 -0.184 0.000 1.047 278 V CA 1.477 63.704 62.300 -0.122 0.000 1.015 278 V CB -0.617 31.067 31.823 -0.230 0.000 0.642 278 V HN 0.231 nan 8.190 nan 0.000 0.446 279 Y N 0.435 120.728 120.300 -0.011 0.000 2.293 279 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 279 Y C 2.445 178.289 175.900 -0.094 0.000 1.137 279 Y CA 1.159 59.240 58.100 -0.032 0.000 1.202 279 Y CB -0.773 37.672 38.460 -0.024 0.000 0.990 279 Y HN 0.202 nan 8.280 nan 0.000 0.537 280 A N -0.293 122.546 122.820 0.031 0.000 1.898 280 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 280 A C 2.201 179.674 177.584 -0.185 0.000 1.181 280 A CA 1.822 53.784 52.037 -0.124 0.000 0.620 280 A CB -0.742 18.256 19.000 -0.005 0.000 0.819 280 A HN 0.410 nan 8.150 nan 0.000 0.442 281 M N 0.092 119.686 119.600 -0.011 0.000 2.149 281 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 281 M C 1.862 178.155 176.300 -0.012 0.000 1.064 281 M CA 1.763 57.102 55.300 0.065 0.000 1.102 281 M CB -0.760 31.867 32.600 0.046 0.000 1.369 281 M HN 0.115 nan 8.290 nan 0.000 0.408 282 V N 0.151 120.006 119.914 -0.099 0.000 2.287 282 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 282 V C 2.491 178.410 176.094 -0.291 0.000 1.053 282 V CA 2.065 64.251 62.300 -0.190 0.000 1.027 282 V CB -1.962 29.780 31.823 -0.137 0.000 0.646 282 V HN 0.676 nan 8.190 nan 0.000 0.447 283 G N -1.213 107.421 108.800 -0.276 0.000 2.446 283 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 283 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 283 G C 1.393 176.203 174.900 -0.150 0.000 1.168 283 G CA 1.258 46.186 45.100 -0.287 0.000 0.771 283 G HN 0.527 nan 8.290 nan 0.000 0.551 284 Y N 0.469 120.822 120.300 0.089 0.000 2.242 284 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 284 Y C 2.709 178.715 175.900 0.177 0.000 1.137 284 Y CA 0.138 58.362 58.100 0.206 0.000 1.181 284 Y CB -0.593 37.972 38.460 0.175 0.000 0.989 284 Y HN 0.137 nan 8.280 nan 0.000 0.527 285 I N -0.688 120.059 120.570 0.295 0.000 2.179 285 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 285 I C 2.183 178.533 176.117 0.388 0.000 1.088 285 I CA 1.581 63.093 61.300 0.354 0.000 1.357 285 I CB -0.464 37.756 38.000 0.366 0.000 1.051 285 I HN 0.354 nan 8.210 nan 0.000 0.409 286 H N -0.549 118.623 119.070 0.169 0.000 2.521 286 H HA -0.163 4.393 4.556 -0.000 0.000 0.286 286 H C 1.966 177.327 175.328 0.056 0.000 1.034 286 H CA 0.732 56.854 56.048 0.125 0.000 1.278 286 H CB 0.241 30.050 29.762 0.078 0.000 1.386 286 H HN 0.424 nan 8.280 nan 0.000 0.567 287 E N 0.587 120.879 120.200 0.154 0.000 2.170 287 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 287 E C 1.643 178.124 176.600 -0.199 0.000 0.981 287 E CA 0.158 56.569 56.400 0.019 0.000 0.830 287 E CB 0.304 30.077 29.700 0.122 0.000 0.775 287 E HN 0.203 nan 8.360 nan 0.000 0.470 288 L N -0.023 120.988 121.223 -0.354 0.000 2.072 288 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 288 L C 0.522 176.878 176.870 -0.856 0.000 1.079 288 L CA 1.099 55.419 54.840 -0.866 0.000 0.752 288 L CB -0.162 40.956 42.059 -1.569 0.000 0.906 288 L HN 0.196 nan 8.230 nan 0.000 0.436 289 W N -1.063 120.250 121.300 0.022 0.000 3.033 289 W HA 0.422 5.082 4.660 -0.000 0.000 0.336 289 W C 0.060 176.600 176.519 0.034 0.000 1.173 289 W CA -1.156 56.209 57.345 0.033 0.000 1.185 289 W CB 1.060 30.545 29.460 0.042 0.000 1.425 289 W HN -0.237 nan 8.180 nan 0.000 0.536 290 R N 2.959 123.632 120.500 0.289 0.000 2.370 290 R HA 0.218 4.558 4.340 -0.000 0.000 0.309 290 R C -2.133 174.257 176.300 0.149 0.000 1.059 290 R CA -1.164 55.056 56.100 0.200 0.000 0.981 290 R CB 0.382 30.834 30.300 0.253 0.000 0.972 290 R HN -0.076 nan 8.270 nan 0.000 0.437 291 P HA -0.041 nan 4.420 nan 0.000 0.269 291 P C -0.546 176.657 177.300 -0.162 0.000 1.209 291 P CA 0.365 63.340 63.100 -0.208 0.000 0.776 291 P CB 0.607 32.042 31.700 -0.441 0.000 0.876 292 M N 4.254 123.668 119.600 -0.310 0.000 2.146 292 M HA 0.269 4.749 4.480 -0.000 0.000 0.357 292 M C -2.035 174.183 176.300 -0.138 0.000 1.261 292 M CA -1.984 53.077 55.300 -0.399 0.000 1.106 292 M CB 0.684 32.954 32.600 -0.550 0.000 1.612 292 M HN 0.169 nan 8.290 nan 0.000 0.470 293 P HA -0.056 nan 4.420 nan 0.000 0.263 293 P C 0.621 177.916 177.300 -0.007 0.000 1.168 293 P CA 0.957 64.054 63.100 -0.005 0.000 0.759 293 P CB 0.273 31.988 31.700 0.025 0.000 0.782 294 G N 3.028 111.838 108.800 0.016 0.000 2.258 294 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.274 294 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.274 294 G C 0.823 175.746 174.900 0.038 0.000 1.021 294 G CA -0.047 45.071 45.100 0.031 0.000 0.798 294 G HN 0.611 nan 8.290 nan 0.000 0.507 295 R N -1.312 119.217 120.500 0.049 0.000 2.543 295 R HA 0.246 4.586 4.340 -0.000 0.000 0.323 295 R C 0.151 176.514 176.300 0.105 0.000 1.002 295 R CA -0.460 55.665 56.100 0.042 0.000 1.106 295 R CB 0.394 30.678 30.300 -0.026 0.000 1.280 295 R HN 0.366 nan 8.270 nan 0.000 0.549 296 F N 1.636 121.585 119.950 -0.000 0.000 2.394 296 F HA 0.313 4.840 4.527 -0.000 0.000 0.340 296 F C -0.427 175.350 175.800 -0.038 0.000 1.105 296 F CA -0.074 57.939 58.000 0.021 0.000 1.124 296 F CB 0.806 39.837 39.000 0.053 0.000 1.145 296 F HN -0.326 nan 8.300 nan 0.000 0.505 297 K N 4.278 124.343 120.400 -0.557 0.000 2.565 297 K HA 0.173 4.493 4.320 -0.000 0.000 0.249 297 K C -1.761 174.362 176.600 -0.795 0.000 0.958 297 K CA -0.813 55.129 56.287 -0.576 0.000 0.806 297 K CB 1.454 33.527 32.500 -0.712 0.000 1.194 297 K HN 0.411 nan 8.250 nan 0.000 0.434 298 D N 2.848 122.939 120.400 -0.515 0.000 2.485 298 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 298 D C -0.230 175.882 176.300 -0.314 0.000 1.112 298 D CA -0.239 53.565 54.000 -0.328 0.000 0.911 298 D CB 0.460 41.284 40.800 0.040 0.000 1.019 298 D HN 0.462 nan 8.370 nan 0.000 0.516 299 Y N 2.321 122.493 120.300 -0.213 0.000 2.546 299 Y HA 0.142 4.692 4.550 -0.000 0.000 0.287 299 Y C 1.995 177.803 175.900 -0.153 0.000 1.158 299 Y CA -0.012 57.983 58.100 -0.176 0.000 1.307 299 Y CB -0.135 38.183 38.460 -0.236 0.000 1.036 299 Y HN 0.439 nan 8.280 nan 0.000 0.532 300 I N -0.593 119.959 120.570 -0.028 0.000 2.142 300 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 300 I C 2.426 178.570 176.117 0.045 0.000 1.078 300 I CA 1.498 62.793 61.300 -0.009 0.000 1.343 300 I CB -0.454 37.549 38.000 0.005 0.000 1.046 300 I HN 0.173 nan 8.210 nan 0.000 0.405 301 A N 0.241 123.104 122.820 0.072 0.000 2.067 301 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 301 A C 1.380 178.995 177.584 0.052 0.000 1.156 301 A CA 1.057 53.137 52.037 0.072 0.000 0.683 301 A CB -0.237 18.818 19.000 0.092 0.000 0.808 301 A HN 0.376 nan 8.150 nan 0.000 0.455 302 A N 0.505 123.360 122.820 0.058 0.000 3.030 302 A HA 0.613 4.933 4.320 -0.000 0.000 0.335 302 A C -2.954 174.714 177.584 0.141 0.000 1.089 302 A CA -1.389 50.697 52.037 0.081 0.000 0.807 302 A CB 0.150 19.192 19.000 0.069 0.000 1.099 302 A HN 0.133 nan 8.150 nan 0.000 0.474 303 P HA 0.068 nan 4.420 nan 0.000 0.267 303 P C -0.064 177.284 177.300 0.080 0.000 1.200 303 P CA 0.263 63.408 63.100 0.076 0.000 0.772 303 P CB 0.591 32.308 31.700 0.028 0.000 0.855 304 K N 1.454 121.882 120.400 0.046 0.000 2.219 304 K HA 0.237 4.557 4.320 -0.000 0.000 0.258 304 K C 1.499 178.086 176.600 -0.022 0.000 1.008 304 K CA -0.134 56.148 56.287 -0.007 0.000 0.928 304 K CB 0.277 32.725 32.500 -0.087 0.000 0.983 304 K HN 0.381 nan 8.250 nan 0.000 0.484 305 A N 2.178 124.973 122.820 -0.042 0.000 2.042 305 A HA -0.236 4.084 4.320 -0.000 0.000 0.222 305 A C 1.420 178.958 177.584 -0.076 0.000 1.167 305 A CA 2.267 54.273 52.037 -0.053 0.000 0.649 305 A CB -0.690 18.273 19.000 -0.062 0.000 0.809 305 A HN 0.865 nan 8.150 nan 0.000 0.457 306 N N -1.933 116.698 118.700 -0.114 0.000 2.270 306 N HA 0.298 5.038 4.740 -0.000 0.000 0.198 306 N C 0.974 176.450 175.510 -0.057 0.000 1.117 306 N CA 1.194 54.171 53.050 -0.123 0.000 0.845 306 N CB -0.049 38.296 38.487 -0.236 0.000 0.980 306 N HN 0.785 nan 8.380 nan 0.000 0.486 307 G N -0.564 108.222 108.800 -0.023 0.000 2.232 307 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.226 307 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.226 307 G C -0.237 174.679 174.900 0.026 0.000 0.996 307 G CA -0.002 45.098 45.100 -0.000 0.000 0.626 307 G HN 0.463 nan 8.290 nan 0.000 0.509 308 Y N 2.351 122.591 120.300 -0.099 0.000 2.895 308 Y HA 0.391 4.941 4.550 -0.000 0.000 0.334 308 Y C 0.482 176.345 175.900 -0.062 0.000 1.261 308 Y CA 1.375 59.417 58.100 -0.097 0.000 1.560 308 Y CB 0.429 38.792 38.460 -0.163 0.000 1.253 308 Y HN 0.466 nan 8.280 nan 0.000 0.582 309 Q N 4.002 123.430 119.800 -0.619 0.000 2.304 309 Q HA 0.674 5.014 4.340 -0.000 0.000 0.270 309 Q C -1.605 174.014 176.000 -0.636 0.000 1.035 309 Q CA -0.459 55.073 55.803 -0.451 0.000 0.781 309 Q CB 1.489 30.109 28.738 -0.197 0.000 1.261 309 Q HN 0.768 nan 8.270 nan 0.000 0.444 310 S N 2.333 117.774 115.700 -0.431 0.000 2.622 310 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 310 S C -1.503 172.978 174.600 -0.198 0.000 1.112 310 S CA -0.679 57.360 58.200 -0.269 0.000 0.837 310 S CB 0.769 63.862 63.200 -0.178 0.000 1.082 310 S HN 0.641 nan 8.310 nan 0.000 0.456 311 I N 2.238 122.708 120.570 -0.167 0.000 2.353 311 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 311 I C -0.222 175.868 176.117 -0.046 0.000 0.992 311 I CA -0.271 60.865 61.300 -0.273 0.000 1.268 311 I CB 0.942 38.721 38.000 -0.368 0.000 1.387 311 I HN 0.563 nan 8.210 nan 0.000 0.478 312 H N 3.620 122.491 119.070 -0.331 0.000 2.481 312 H HA 0.406 4.962 4.556 -0.000 0.000 0.333 312 H C -0.570 174.571 175.328 -0.310 0.000 1.066 312 H CA -0.629 55.300 56.048 -0.199 0.000 1.209 312 H CB 2.009 31.741 29.762 -0.049 0.000 1.445 312 H HN 0.394 nan 8.280 nan 0.000 0.488 313 T N 2.752 117.294 114.554 -0.020 0.000 2.921 313 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 313 T C -0.686 174.049 174.700 0.059 0.000 1.013 313 T CA -0.564 61.597 62.100 0.101 0.000 0.990 313 T CB 1.115 70.214 68.868 0.385 0.000 1.023 313 T HN 0.550 nan 8.240 nan 0.000 0.447 314 T N 3.850 118.414 114.554 0.017 0.000 2.823 314 T HA 0.696 5.046 4.350 -0.000 0.000 0.279 314 T C -0.073 174.548 174.700 -0.131 0.000 0.998 314 T CA -0.618 61.431 62.100 -0.085 0.000 0.994 314 T CB 1.224 70.012 68.868 -0.134 0.000 0.960 314 T HN 0.773 nan 8.240 nan 0.000 0.448 315 V N 0.878 120.692 119.914 -0.167 0.000 3.074 315 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 315 V C -0.024 175.934 176.094 -0.227 0.000 1.117 315 V CA -0.928 61.275 62.300 -0.162 0.000 1.014 315 V CB 1.152 33.008 31.823 0.054 0.000 1.057 315 V HN 0.744 nan 8.190 nan 0.000 0.438 316 Y N 2.330 122.616 120.300 -0.023 0.000 2.144 316 Y HA 0.450 5.000 4.550 -0.000 0.000 0.272 316 Y C 2.049 177.906 175.900 -0.072 0.000 1.092 316 Y CA 2.152 60.230 58.100 -0.036 0.000 1.080 316 Y CB -0.820 37.645 38.460 0.008 0.000 1.003 316 Y HN 1.386 nan 8.280 nan 0.000 0.477 317 G N -0.456 108.502 108.800 0.263 0.000 2.512 317 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.240 317 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.240 317 G C -1.770 173.228 174.900 0.164 0.000 1.246 317 G CA -0.197 45.014 45.100 0.184 0.000 0.919 317 G HN 0.313 nan 8.290 nan 0.000 0.577 318 P HA 0.252 nan 4.420 nan 0.000 0.204 318 P C 1.524 178.842 177.300 0.030 0.000 1.215 318 P CA 1.341 64.484 63.100 0.070 0.000 0.908 318 P CB 0.008 31.745 31.700 0.063 0.000 0.738 319 K N -1.012 119.389 120.400 0.002 0.000 2.361 319 K HA 0.369 4.689 4.320 -0.000 0.000 0.194 319 K C 0.891 177.484 176.600 -0.011 0.000 1.032 319 K CA 0.407 56.692 56.287 -0.004 0.000 1.048 319 K CB 0.581 33.075 32.500 -0.010 0.000 0.842 319 K HN 0.275 nan 8.250 nan 0.000 0.526 320 G N 1.605 110.388 108.800 -0.029 0.000 2.489 320 G HA2 0.188 4.148 3.960 -0.000 0.000 0.305 320 G HA3 0.188 4.148 3.960 -0.000 0.000 0.305 320 G C -3.166 171.682 174.900 -0.086 0.000 1.311 320 G CA -0.890 44.185 45.100 -0.041 0.000 0.813 320 G HN -0.283 nan 8.290 nan 0.000 0.480 321 P HA 0.355 nan 4.420 nan 0.000 0.271 321 P C -0.693 176.476 177.300 -0.218 0.000 1.220 321 P CA 0.027 63.015 63.100 -0.187 0.000 0.768 321 P CB 1.128 32.706 31.700 -0.203 0.000 0.848 322 I N 2.469 122.877 120.570 -0.271 0.000 2.382 322 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 322 I C 0.676 176.650 176.117 -0.239 0.000 1.002 322 I CA -0.784 60.333 61.300 -0.305 0.000 1.135 322 I CB 0.986 38.682 38.000 -0.506 0.000 1.288 322 I HN 0.400 nan 8.210 nan 0.000 0.448 323 E N 7.268 127.349 120.200 -0.199 0.000 2.156 323 E HA 0.562 4.912 4.350 -0.000 0.000 0.279 323 E C -1.249 175.258 176.600 -0.154 0.000 0.965 323 E CA -0.475 55.827 56.400 -0.163 0.000 0.789 323 E CB 1.431 31.033 29.700 -0.164 0.000 1.098 323 E HN 0.478 nan 8.360 nan 0.000 0.397 324 I N 3.497 123.999 120.570 -0.112 0.000 2.465 324 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 324 I C -0.294 175.778 176.117 -0.075 0.000 1.014 324 I CA -0.863 60.383 61.300 -0.090 0.000 1.093 324 I CB 1.980 39.964 38.000 -0.026 0.000 1.267 324 I HN 0.421 nan 8.210 nan 0.000 0.431 325 Q N 5.776 125.528 119.800 -0.081 0.000 2.293 325 Q HA 0.692 5.032 4.340 -0.000 0.000 0.261 325 Q C -1.176 174.815 176.000 -0.014 0.000 0.960 325 Q CA -0.589 55.214 55.803 0.000 0.000 0.882 325 Q CB 3.024 31.767 28.738 0.009 0.000 1.275 325 Q HN 0.514 nan 8.270 nan 0.000 0.445 326 I N 3.425 123.993 120.570 -0.003 0.000 2.499 326 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 326 I C -0.416 175.657 176.117 -0.074 0.000 1.048 326 I CA -0.629 60.636 61.300 -0.058 0.000 1.062 326 I CB 1.378 39.324 38.000 -0.090 0.000 1.238 326 I HN 0.587 nan 8.210 nan 0.000 0.426 327 R N 2.257 122.722 120.500 -0.060 0.000 2.747 327 R HA 0.616 4.956 4.340 -0.000 0.000 0.272 327 R C -1.079 175.204 176.300 -0.028 0.000 1.032 327 R CA -0.805 55.263 56.100 -0.054 0.000 0.896 327 R CB 1.388 31.672 30.300 -0.027 0.000 1.253 327 R HN 0.517 nan 8.270 nan 0.000 0.461 328 T N -1.459 113.088 114.554 -0.012 0.000 2.881 328 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 328 T C 0.974 175.698 174.700 0.041 0.000 0.982 328 T CA -0.876 61.231 62.100 0.013 0.000 0.989 328 T CB 1.342 70.220 68.868 0.015 0.000 1.058 328 T HN 0.524 nan 8.240 nan 0.000 0.529 329 K N 0.608 121.037 120.400 0.048 0.000 2.057 329 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 329 K C 2.037 178.696 176.600 0.098 0.000 1.049 329 K CA 1.536 57.869 56.287 0.077 0.000 0.931 329 K CB -0.289 32.247 32.500 0.060 0.000 0.714 329 K HN 0.649 nan 8.250 nan 0.000 0.440 330 E N 0.703 120.939 120.200 0.061 0.000 2.106 330 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 330 E C 2.015 178.640 176.600 0.042 0.000 0.984 330 E CA 1.055 57.483 56.400 0.046 0.000 0.806 330 E CB -0.297 29.421 29.700 0.031 0.000 0.750 330 E HN 0.250 nan 8.360 nan 0.000 0.458 331 M N -0.258 119.365 119.600 0.038 0.000 2.159 331 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 331 M C 2.166 178.498 176.300 0.052 0.000 1.063 331 M CA 1.434 56.741 55.300 0.012 0.000 1.110 331 M CB -0.318 32.266 32.600 -0.027 0.000 1.374 331 M HN 0.185 nan 8.290 nan 0.000 0.411 332 H N 0.629 119.690 119.070 -0.014 0.000 2.289 332 H HA -0.173 4.383 4.556 -0.000 0.000 0.296 332 H C 2.080 177.374 175.328 -0.057 0.000 1.091 332 H CA 1.966 58.013 56.048 -0.000 0.000 1.274 332 H CB -0.122 29.649 29.762 0.016 0.000 1.364 332 H HN 0.287 nan 8.280 nan 0.000 0.490 333 Q N -0.246 119.494 119.800 -0.100 0.000 2.077 333 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 333 Q C 2.616 178.517 176.000 -0.165 0.000 0.989 333 Q CA 1.774 57.455 55.803 -0.204 0.000 0.853 333 Q CB -0.566 28.153 28.738 -0.031 0.000 0.907 333 Q HN 0.415 nan 8.270 nan 0.000 0.418 334 V N 0.726 120.604 119.914 -0.060 0.000 2.667 334 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 334 V C 2.281 178.365 176.094 -0.017 0.000 1.065 334 V CA 1.392 63.681 62.300 -0.019 0.000 1.083 334 V CB -0.819 31.003 31.823 -0.002 0.000 0.692 334 V HN 0.304 nan 8.190 nan 0.000 0.468 335 A N -0.281 122.532 122.820 -0.011 0.000 1.929 335 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 335 A C 2.186 179.726 177.584 -0.073 0.000 1.176 335 A CA 1.771 53.873 52.037 0.109 0.000 0.628 335 A CB -0.306 18.860 19.000 0.277 0.000 0.816 335 A HN 0.478 nan 8.150 nan 0.000 0.444 336 E N -1.532 118.505 120.200 -0.272 0.000 2.086 336 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 336 E C 1.010 177.485 176.600 -0.209 0.000 0.975 336 E CA 1.109 57.267 56.400 -0.403 0.000 0.813 336 E CB -0.129 29.060 29.700 -0.853 0.000 0.768 336 E HN 0.644 nan 8.360 nan 0.000 0.457 337 Y N -1.143 119.085 120.300 -0.120 0.000 2.445 337 Y HA 0.412 4.962 4.550 -0.000 0.000 0.247 337 Y C 1.431 177.275 175.900 -0.093 0.000 1.129 337 Y CA 0.042 58.077 58.100 -0.109 0.000 1.251 337 Y CB 0.143 38.536 38.460 -0.111 0.000 1.176 337 Y HN 0.099 nan 8.280 nan 0.000 0.522 338 G N 1.005 109.837 108.800 0.053 0.000 2.634 338 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.309 338 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.309 338 G C 1.406 176.315 174.900 0.015 0.000 1.265 338 G CA 0.881 45.988 45.100 0.011 0.000 0.998 338 G HN 0.119 nan 8.290 nan 0.000 0.551 339 V N 1.770 121.681 119.914 -0.005 0.000 2.636 339 V HA 0.127 4.247 4.120 -0.000 0.000 0.258 339 V C 2.156 178.245 176.094 -0.009 0.000 1.092 339 V CA 2.907 65.201 62.300 -0.010 0.000 1.110 339 V CB -1.195 30.617 31.823 -0.018 0.000 0.685 339 V HN 1.435 nan 8.190 nan 0.000 0.481 365 I N -1.395 119.171 120.570 -0.007 0.000 2.901 365 I HA 0.166 4.336 4.170 -0.000 0.000 0.278 365 I C 1.315 177.425 176.117 -0.012 0.000 0.445 365 I CA 2.634 63.931 61.300 -0.004 0.000 0.828 365 I CB -2.471 35.530 38.000 0.002 0.000 4.050 365 I HN 2.213 nan 8.210 nan 0.000 1.103 366 K N 1.111 121.503 120.400 -0.014 0.000 2.737 366 K HA 0.445 4.765 4.320 -0.000 0.000 0.206 366 K C 0.824 177.410 176.600 -0.024 0.000 0.986 366 K CA 2.272 58.549 56.287 -0.017 0.000 1.006 366 K CB -2.176 30.313 32.500 -0.019 0.000 0.824 366 K HN 2.559 nan 8.250 nan 0.000 0.484 367 E N -0.192 119.991 120.200 -0.028 0.000 2.122 367 E HA 0.550 4.900 4.350 -0.000 0.000 0.288 367 E C 0.324 176.905 176.600 -0.032 0.000 1.260 367 E CA 0.252 56.627 56.400 -0.041 0.000 1.344 367 E CB -0.547 29.117 29.700 -0.060 0.000 1.337 367 E HN 1.078 nan 8.360 nan 0.000 0.484 368 L N -0.083 121.126 121.223 -0.024 0.000 2.956 368 L HA 0.822 5.162 4.340 -0.000 0.000 0.232 368 L C 0.344 177.204 176.870 -0.017 0.000 1.291 368 L CA 0.164 54.994 54.840 -0.018 0.000 1.122 368 L CB -0.373 41.679 42.059 -0.012 0.000 1.461 368 L HN 1.259 nan 8.230 nan 0.000 0.470 369 V N -1.818 118.082 119.914 -0.023 0.000 2.915 369 V HA 0.852 4.972 4.120 -0.000 0.000 0.273 369 V C -0.142 175.936 176.094 -0.026 0.000 1.538 369 V CA 0.410 62.698 62.300 -0.019 0.000 0.946 369 V CB 0.637 32.450 31.823 -0.016 0.000 1.183 369 V HN 2.455 nan 8.190 nan 0.000 0.446 370 E N 0.000 120.188 120.200 -0.020 0.000 2.725 370 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 370 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 370 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 370 E HN 0.000 nan 8.360 nan 0.000 0.440