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 2f5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE EYPERPVNXV VPFAAGGPTD NVARSLAESX RPTLGETVVV ENKGGAGGTI DATA SEQUENCE GTTQVARAQP DGYSILLXHA GFSTAPSLYK NPGYEPYTSF EPIGLVVDVP DATA SEQUENCE XTIIARGDFP PNNIKELAEY VKKNADKISL ANAGIGAASH LcGTXLVEAL DATA SEQUENCE GVNLLTIPYK GTAPAXNDLL GKQVDLXcDQ TTNTTQQITS GKVKAYAVTS DATA SEQUENCE LKRVPTLPDL PTXDESGYKG FEVGIWHGXW APKGTPKPVV DKLVKSLQAG DATA SEQUENCE LADPKFQERX KQLGAEVLTN EANPEALQAK VKQQVPQWAE LFKKAGVEKQ 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.678 176.600 0.130 0.000 1.382 1 E CA 0.000 56.459 56.400 0.098 0.000 0.976 1 E CB 0.000 29.748 29.700 0.080 0.000 0.812 2 Y N 3.282 123.608 120.300 0.044 0.000 2.511 2 Y HA 0.204 4.752 4.550 -0.002 0.000 0.332 2 Y C -2.119 173.797 175.900 0.025 0.000 1.177 2 Y CA -0.616 57.507 58.100 0.038 0.000 1.422 2 Y CB 0.595 39.024 38.460 -0.051 0.000 1.271 2 Y HN 0.170 nan 8.280 nan 0.000 0.550 3 P HA 0.240 nan 4.420 nan 0.000 0.290 3 P C -1.042 176.201 177.300 -0.095 0.000 1.275 3 P CA -0.432 62.267 63.100 -0.669 0.000 0.841 3 P CB 1.743 32.953 31.700 -0.817 0.000 1.042 4 E N 1.160 121.427 120.200 0.112 0.000 2.476 4 E HA 0.077 4.426 4.350 -0.002 0.000 0.199 4 E C 0.620 177.191 176.600 -0.049 0.000 1.021 4 E CA 0.107 56.525 56.400 0.030 0.000 0.907 4 E CB 0.428 30.160 29.700 0.052 0.000 0.974 4 E HN 0.490 nan 8.360 nan 0.000 0.489 5 R N -0.090 120.365 120.500 -0.075 0.000 2.752 5 R HA 0.427 4.766 4.340 -0.002 0.000 0.271 5 R C -3.264 173.005 176.300 -0.051 0.000 1.026 5 R CA -2.209 53.804 56.100 -0.145 0.000 0.901 5 R CB 0.009 30.124 30.300 -0.309 0.000 1.243 5 R HN -0.312 nan 8.270 nan 0.000 0.463 6 P HA -0.024 nan 4.420 nan 0.000 0.265 6 P C -0.641 176.739 177.300 0.132 0.000 1.187 6 P CA -0.181 62.935 63.100 0.028 0.000 0.766 6 P CB 0.470 32.172 31.700 0.005 0.000 0.820 7 V N 4.605 124.611 119.914 0.152 0.000 2.394 7 V HA 0.219 4.338 4.120 -0.002 0.000 0.282 7 V C 0.649 176.826 176.094 0.138 0.000 1.031 7 V CA -0.500 61.930 62.300 0.217 0.000 0.881 7 V CB 0.952 32.867 31.823 0.154 0.000 0.982 7 V HN 0.520 nan 8.190 nan 0.000 0.451 11 V N 6.819 126.754 119.914 0.035 0.000 2.328 11 V HA 0.345 4.464 4.120 -0.002 0.000 0.278 11 V C -1.957 174.124 176.094 -0.021 0.000 1.021 11 V CA -1.696 60.640 62.300 0.061 0.000 0.838 11 V CB 2.118 34.013 31.823 0.120 0.000 0.999 11 V HN 0.783 nan 8.190 nan 0.000 0.447 12 P HA 0.190 nan 4.420 nan 0.000 0.271 12 P C -0.713 176.082 177.300 -0.841 0.000 1.535 12 P CA 0.622 63.433 63.100 -0.481 0.000 0.820 12 P CB -0.331 30.983 31.700 -0.642 0.000 1.606 13 F N -0.952 118.987 119.950 -0.018 0.000 2.662 13 F HA 0.579 5.105 4.527 -0.002 0.000 0.312 13 F C 0.253 176.066 175.800 0.021 0.000 1.113 13 F CA -1.782 56.223 58.000 0.009 0.000 0.951 13 F CB 0.590 39.606 39.000 0.027 0.000 1.344 13 F HN -0.331 nan 8.300 nan 0.000 0.462 14 A N 1.214 124.181 122.820 0.245 0.000 2.561 14 A HA 0.476 4.795 4.320 -0.002 0.000 0.234 14 A C 0.319 177.978 177.584 0.125 0.000 1.055 14 A CA 0.186 52.311 52.037 0.145 0.000 0.756 14 A CB -0.484 18.593 19.000 0.130 0.000 0.986 14 A HN 1.166 nan 8.150 nan 0.000 0.505 15 A N 1.274 124.146 122.820 0.086 0.000 2.520 15 A HA 0.489 4.808 4.320 -0.002 0.000 0.235 15 A C 1.710 179.327 177.584 0.056 0.000 1.065 15 A CA 0.840 52.918 52.037 0.069 0.000 0.764 15 A CB -0.555 18.475 19.000 0.051 0.000 1.002 15 A HN 2.807 nan 8.150 nan 0.000 0.502 16 G N 0.554 109.382 108.800 0.047 0.000 2.176 16 G HA2 0.014 3.973 3.960 -0.002 0.000 0.253 16 G HA3 0.014 3.973 3.960 -0.002 0.000 0.253 16 G C 0.907 175.819 174.900 0.020 0.000 0.979 16 G CA 0.659 45.776 45.100 0.029 0.000 0.641 16 G HN 1.907 nan 8.290 nan 0.000 0.530 17 G N -0.003 108.817 108.800 0.033 0.000 2.532 17 G HA2 0.695 4.654 3.960 -0.002 0.000 0.291 17 G HA3 0.695 4.654 3.960 -0.002 0.000 0.291 17 G C -0.423 174.485 174.900 0.014 0.000 1.349 17 G CA -0.084 45.023 45.100 0.011 0.000 1.038 17 G HN 0.089 nan 8.290 nan 0.000 0.518 18 P HA -0.061 nan 4.420 nan 0.000 0.215 18 P C 1.722 179.060 177.300 0.064 0.000 1.157 18 P CA 1.686 64.789 63.100 0.006 0.000 0.863 18 P CB -0.019 31.672 31.700 -0.016 0.000 0.787 19 T N -0.393 114.241 114.554 0.134 0.000 2.857 19 T HA -0.132 4.216 4.350 -0.002 0.000 0.266 19 T C 1.604 176.407 174.700 0.172 0.000 1.048 19 T CA 1.752 64.004 62.100 0.252 0.000 1.139 19 T CB -1.033 68.048 68.868 0.356 0.000 0.874 19 T HN 0.170 nan 8.240 nan 0.000 0.455 20 D N 1.275 121.758 120.400 0.139 0.000 2.144 20 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 20 D C 2.065 178.414 176.300 0.081 0.000 0.984 20 D CA 0.911 54.977 54.000 0.110 0.000 0.834 20 D CB -0.163 40.694 40.800 0.095 0.000 0.955 20 D HN 0.114 nan 8.370 nan 0.000 0.465 21 N N -0.244 118.491 118.700 0.057 0.000 2.084 21 N HA -0.129 4.610 4.740 -0.002 0.000 0.190 21 N C 1.978 177.518 175.510 0.051 0.000 1.030 21 N CA 0.949 54.021 53.050 0.036 0.000 0.849 21 N CB -0.567 37.922 38.487 0.004 0.000 1.012 21 N HN 0.153 nan 8.380 nan 0.000 0.423 22 V N 1.658 121.599 119.914 0.044 0.000 2.295 22 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 22 V C 2.445 178.637 176.094 0.164 0.000 1.049 22 V CA 1.814 64.163 62.300 0.082 0.000 1.024 22 V CB -1.084 30.716 31.823 -0.038 0.000 0.648 22 V HN 0.307 nan 8.190 nan 0.000 0.447 23 A N 0.090 122.985 122.820 0.126 0.000 1.892 23 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 23 A C 2.379 180.022 177.584 0.098 0.000 1.188 23 A CA 2.251 54.356 52.037 0.113 0.000 0.631 23 A CB -0.535 18.531 19.000 0.110 0.000 0.822 23 A HN 0.534 nan 8.150 nan 0.000 0.447 24 R N -0.702 119.855 120.500 0.094 0.000 2.115 24 R HA -0.007 4.332 4.340 -0.002 0.000 0.226 24 R C 2.519 178.878 176.300 0.098 0.000 1.100 24 R CA 1.262 57.409 56.100 0.078 0.000 0.980 24 R CB -0.295 30.042 30.300 0.062 0.000 0.875 24 R HN 0.499 nan 8.270 nan 0.000 0.445 25 S N 1.263 117.052 115.700 0.149 0.000 2.368 25 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 25 S C 1.769 176.538 174.600 0.283 0.000 1.029 25 S CA 0.888 59.231 58.200 0.239 0.000 0.988 25 S CB -0.151 63.211 63.200 0.270 0.000 0.838 25 S HN 0.149 nan 8.310 nan 0.000 0.462 26 L N 1.929 123.273 121.223 0.202 0.000 2.093 26 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 26 L C 2.313 179.118 176.870 -0.109 0.000 1.085 26 L CA 1.654 56.386 54.840 -0.180 0.000 0.755 26 L CB -1.014 40.919 42.059 -0.211 0.000 0.904 26 L HN 0.234 nan 8.230 nan 0.000 0.435 27 A N -0.691 122.122 122.820 -0.012 0.000 1.917 27 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 27 A C 2.335 179.915 177.584 -0.007 0.000 1.182 27 A CA 2.033 54.066 52.037 -0.005 0.000 0.633 27 A CB -0.755 18.259 19.000 0.023 0.000 0.819 27 A HN 0.630 nan 8.150 nan 0.000 0.448 28 E N 0.561 120.772 120.200 0.018 0.000 2.047 28 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 28 E C 1.428 178.031 176.600 0.004 0.000 0.987 28 E CA 0.912 57.325 56.400 0.023 0.000 0.799 28 E CB -0.141 29.590 29.700 0.051 0.000 0.752 28 E HN 0.733 nan 8.360 nan 0.000 0.449 32 P HA -0.051 nan 4.420 nan 0.000 0.215 32 P C 0.805 178.095 177.300 -0.016 0.000 1.153 32 P CA 1.849 64.941 63.100 -0.014 0.000 0.853 32 P CB 0.064 31.758 31.700 -0.009 0.000 0.788 33 T N -0.536 114.005 114.554 -0.020 0.000 2.851 33 T HA -0.050 4.299 4.350 -0.002 0.000 0.262 33 T C 1.661 176.349 174.700 -0.020 0.000 1.043 33 T CA 0.598 62.687 62.100 -0.018 0.000 1.140 33 T CB -0.831 68.024 68.868 -0.021 0.000 0.872 33 T HN -0.037 nan 8.240 nan 0.000 0.446 34 L N 1.138 122.344 121.223 -0.027 0.000 2.046 34 L HA 0.162 4.501 4.340 -0.002 0.000 0.208 34 L C 1.898 178.734 176.870 -0.056 0.000 1.077 34 L CA 2.154 56.972 54.840 -0.037 0.000 0.747 34 L CB -0.943 41.093 42.059 -0.039 0.000 0.896 34 L HN 0.530 nan 8.230 nan 0.000 0.432 35 G N -1.667 107.108 108.800 -0.043 0.000 2.176 35 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.253 35 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.253 35 G C 0.260 175.132 174.900 -0.047 0.000 0.979 35 G CA 0.414 45.489 45.100 -0.041 0.000 0.641 35 G HN 0.437 nan 8.290 nan 0.000 0.530 36 E N 0.031 120.200 120.200 -0.053 0.000 2.416 36 E HA 0.527 4.876 4.350 -0.002 0.000 0.273 36 E C 0.207 176.793 176.600 -0.023 0.000 0.935 36 E CA 0.078 56.454 56.400 -0.040 0.000 0.784 36 E CB 1.267 30.938 29.700 -0.049 0.000 1.301 36 E HN 0.424 nan 8.360 nan 0.000 0.454 37 T N -1.762 112.785 114.554 -0.011 0.000 2.919 37 T HA 0.318 4.667 4.350 -0.002 0.000 0.302 37 T C 0.366 175.073 174.700 0.012 0.000 1.031 37 T CA -0.626 61.474 62.100 -0.000 0.000 1.127 37 T CB 0.509 69.378 68.868 0.002 0.000 0.952 37 T HN 0.097 nan 8.240 nan 0.000 0.540 38 V N 3.904 123.827 119.914 0.015 0.000 2.350 38 V HA 0.312 4.431 4.120 -0.002 0.000 0.276 38 V C 0.058 176.172 176.094 0.033 0.000 1.028 38 V CA -0.726 61.591 62.300 0.029 0.000 0.860 38 V CB 1.314 33.150 31.823 0.022 0.000 0.990 38 V HN 0.865 nan 8.190 nan 0.000 0.453 39 V N 6.575 126.514 119.914 0.042 0.000 2.350 39 V HA 0.305 4.423 4.120 -0.002 0.000 0.276 39 V C 0.187 176.308 176.094 0.045 0.000 1.028 39 V CA -0.567 61.756 62.300 0.038 0.000 0.860 39 V CB 1.628 33.472 31.823 0.035 0.000 0.990 39 V HN 0.590 nan 8.190 nan 0.000 0.453 40 V N 5.340 125.280 119.914 0.043 0.000 2.555 40 V HA 0.221 4.340 4.120 -0.002 0.000 0.286 40 V C 0.389 176.508 176.094 0.043 0.000 1.044 40 V CA -0.209 62.120 62.300 0.048 0.000 1.026 40 V CB 0.964 32.819 31.823 0.053 0.000 0.981 40 V HN 0.879 nan 8.190 nan 0.000 0.480 41 E N 3.743 123.968 120.200 0.042 0.000 2.158 41 E HA 0.358 4.707 4.350 -0.002 0.000 0.271 41 E C -0.922 175.695 176.600 0.029 0.000 0.911 41 E CA -0.563 55.856 56.400 0.031 0.000 0.767 41 E CB 1.374 31.090 29.700 0.027 0.000 1.120 41 E HN 0.687 nan 8.360 nan 0.000 0.405 42 N N 2.955 121.671 118.700 0.027 0.000 2.426 42 N HA 0.170 4.909 4.740 -0.002 0.000 0.257 42 N C -0.983 174.526 175.510 -0.001 0.000 1.002 42 N CA -0.468 52.598 53.050 0.027 0.000 0.942 42 N CB 0.808 39.324 38.487 0.048 0.000 1.112 42 N HN 0.056 nan 8.380 nan 0.000 0.499 43 K N 1.689 122.067 120.400 -0.037 0.000 2.624 43 K HA 0.328 4.646 4.320 -0.002 0.000 0.200 43 K C -0.007 176.515 176.600 -0.130 0.000 1.036 43 K CA -0.473 55.772 56.287 -0.070 0.000 1.029 43 K CB 1.262 33.717 32.500 -0.074 0.000 1.317 43 K HN 0.639 nan 8.250 nan 0.000 0.555 44 G N -0.117 108.630 108.800 -0.090 0.000 2.537 44 G HA2 0.618 4.577 3.960 -0.002 0.000 0.273 44 G HA3 0.618 4.577 3.960 -0.002 0.000 0.273 44 G C -0.020 174.808 174.900 -0.120 0.000 1.189 44 G CA -0.069 44.962 45.100 -0.115 0.000 0.881 44 G HN 0.552 nan 8.290 nan 0.000 0.535 45 G N -1.953 106.767 108.800 -0.133 0.000 2.435 45 G HA2 0.496 4.454 3.960 -0.002 0.000 0.603 45 G HA3 0.496 4.454 3.960 -0.002 0.000 0.603 45 G C 0.284 175.106 174.900 -0.131 0.000 1.496 45 G CA 0.574 45.616 45.100 -0.097 0.000 0.896 45 G HN 2.365 nan 8.290 nan 0.000 0.657 46 A N -0.172 122.608 122.820 -0.065 0.000 2.640 46 A HA 0.374 4.693 4.320 -0.002 0.000 0.300 46 A C 2.621 180.179 177.584 -0.043 0.000 1.499 46 A CA 2.031 54.042 52.037 -0.044 0.000 0.759 46 A CB -1.393 17.517 19.000 -0.150 0.000 1.048 46 A HN 3.172 nan 8.150 nan 0.000 0.450 47 G N -1.983 106.832 108.800 0.024 0.000 2.203 47 G HA2 0.208 4.167 3.960 -0.002 0.000 0.263 47 G HA3 0.208 4.167 3.960 -0.002 0.000 0.263 47 G C 1.212 176.102 174.900 -0.016 0.000 1.012 47 G CA 1.043 46.220 45.100 0.127 0.000 0.749 47 G HN 3.030 nan 8.290 nan 0.000 0.512 48 G N -2.348 106.208 108.800 -0.407 0.000 2.195 48 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.224 48 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.224 48 G C 1.612 176.258 174.900 -0.424 0.000 0.990 48 G CA 1.454 46.120 45.100 -0.725 0.000 0.639 48 G HN 2.097 nan 8.290 nan 0.000 0.514 49 T N -0.552 113.814 114.554 -0.313 0.000 2.867 49 T HA 0.172 4.520 4.350 -0.002 0.000 0.268 49 T C 2.345 176.896 174.700 -0.249 0.000 1.057 49 T CA 1.381 63.316 62.100 -0.274 0.000 1.136 49 T CB -0.152 68.459 68.868 -0.429 0.000 0.874 49 T HN 0.421 nan 8.240 nan 0.000 0.466 50 I N 1.778 122.195 120.570 -0.254 0.000 2.202 50 I HA 0.004 4.173 4.170 -0.002 0.000 0.242 50 I C 3.046 179.057 176.117 -0.176 0.000 1.091 50 I CA 1.368 62.554 61.300 -0.190 0.000 1.368 50 I CB -0.827 37.075 38.000 -0.164 0.000 1.058 50 I HN 0.425 nan 8.210 nan 0.000 0.410 51 G N 0.096 108.760 108.800 -0.226 0.000 2.402 51 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 51 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 51 G C 1.660 176.456 174.900 -0.173 0.000 1.162 51 G CA 1.322 46.306 45.100 -0.193 0.000 0.777 51 G HN 0.267 nan 8.290 nan 0.000 0.539 52 T N 1.018 115.417 114.554 -0.258 0.000 2.684 52 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 52 T C 2.631 177.248 174.700 -0.139 0.000 1.036 52 T CA 1.840 63.754 62.100 -0.309 0.000 1.148 52 T CB -0.558 67.914 68.868 -0.660 0.000 0.863 52 T HN 0.289 nan 8.240 nan 0.000 0.436 53 T N 1.808 116.283 114.554 -0.132 0.000 2.720 53 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 53 T C 2.044 176.720 174.700 -0.039 0.000 1.037 53 T CA 1.464 63.537 62.100 -0.046 0.000 1.144 53 T CB -0.324 68.514 68.868 -0.049 0.000 0.864 53 T HN 0.480 nan 8.240 nan 0.000 0.444 54 Q N 0.492 120.264 119.800 -0.046 0.000 2.096 54 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 54 Q C 2.276 178.283 176.000 0.012 0.000 0.982 54 Q CA 1.548 57.336 55.803 -0.025 0.000 0.850 54 Q CB -0.199 28.520 28.738 -0.031 0.000 0.901 54 Q HN 0.393 nan 8.270 nan 0.000 0.422 55 V N 0.958 120.908 119.914 0.060 0.000 2.427 55 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 55 V C 2.408 178.568 176.094 0.111 0.000 1.051 55 V CA 1.507 63.896 62.300 0.149 0.000 1.048 55 V CB -1.103 30.869 31.823 0.248 0.000 0.666 55 V HN 0.510 nan 8.190 nan 0.000 0.456 56 A N 0.369 123.186 122.820 -0.005 0.000 1.978 56 A HA -0.230 4.089 4.320 -0.002 0.000 0.220 56 A C 2.314 179.771 177.584 -0.210 0.000 1.170 56 A CA 1.879 53.673 52.037 -0.404 0.000 0.636 56 A CB -0.418 18.327 19.000 -0.426 0.000 0.810 56 A HN 0.569 nan 8.150 nan 0.000 0.448 57 R N -0.832 119.610 120.500 -0.097 0.000 2.334 57 R HA 0.376 4.715 4.340 -0.002 0.000 0.216 57 R C 0.743 177.024 176.300 -0.032 0.000 0.905 57 R CA 0.263 56.324 56.100 -0.065 0.000 1.064 57 R CB 0.021 30.292 30.300 -0.049 0.000 1.046 57 R HN 0.449 nan 8.270 nan 0.000 0.508 58 A N 1.203 124.017 122.820 -0.010 0.000 2.313 58 A HA 0.106 4.425 4.320 -0.002 0.000 0.261 58 A C -0.133 177.465 177.584 0.023 0.000 1.090 58 A CA -0.399 51.650 52.037 0.021 0.000 0.807 58 A CB 0.358 19.389 19.000 0.052 0.000 1.055 58 A HN 0.152 nan 8.150 nan 0.000 0.492 59 Q N 0.905 120.730 119.800 0.041 0.000 2.263 59 Q HA 0.151 4.490 4.340 -0.002 0.000 0.289 59 Q C -2.047 173.983 176.000 0.050 0.000 1.061 59 Q CA -0.838 54.993 55.803 0.047 0.000 0.927 59 Q CB 0.457 29.238 28.738 0.071 0.000 1.154 59 Q HN 0.406 nan 8.270 nan 0.000 0.378 60 P HA 0.061 nan 4.420 nan 0.000 0.218 60 P C -1.127 176.168 177.300 -0.007 0.000 1.793 60 P CA -0.036 63.071 63.100 0.011 0.000 0.941 60 P CB -0.007 31.692 31.700 -0.002 0.000 1.919 61 D N -1.206 119.203 120.400 0.014 0.000 2.398 61 D HA 0.147 4.786 4.640 -0.002 0.000 0.210 61 D C 1.458 177.617 176.300 -0.235 0.000 1.094 61 D CA 0.031 54.026 54.000 -0.008 0.000 0.839 61 D CB -0.384 40.535 40.800 0.197 0.000 0.963 61 D HN 0.253 nan 8.370 nan 0.000 0.506 62 G N 0.040 108.711 108.800 -0.216 0.000 2.176 62 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.253 62 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.253 62 G C 0.404 175.217 174.900 -0.145 0.000 0.979 62 G CA 0.338 45.242 45.100 -0.325 0.000 0.641 62 G HN 0.351 nan 8.290 nan 0.000 0.530 63 Y N 1.432 121.855 120.300 0.206 0.000 2.466 63 Y HA 0.501 5.050 4.550 -0.002 0.000 0.272 63 Y C 1.326 177.294 175.900 0.112 0.000 1.169 63 Y CA 0.502 58.705 58.100 0.171 0.000 1.285 63 Y CB 0.755 39.294 38.460 0.130 0.000 1.078 63 Y HN 0.218 nan 8.280 nan 0.000 0.523 64 S N 1.626 117.440 115.700 0.190 0.000 2.659 64 S HA 0.630 5.098 4.470 -0.002 0.000 0.312 64 S C -0.473 174.206 174.600 0.132 0.000 1.114 64 S CA -0.744 57.543 58.200 0.145 0.000 1.063 64 S CB 0.816 64.090 63.200 0.123 0.000 0.996 64 S HN 0.276 nan 8.310 nan 0.000 0.478 65 I N 0.120 120.767 120.570 0.127 0.000 3.002 65 I HA 0.797 4.966 4.170 -0.002 0.000 0.310 65 I C -1.550 174.643 176.117 0.127 0.000 1.087 65 I CA -1.463 59.918 61.300 0.135 0.000 1.017 65 I CB 1.631 39.697 38.000 0.111 0.000 1.226 65 I HN 0.452 nan 8.210 nan 0.000 0.443 66 L N 3.661 124.973 121.223 0.147 0.000 2.341 66 L HA 0.669 5.008 4.340 -0.002 0.000 0.278 66 L C -1.072 175.900 176.870 0.169 0.000 1.005 66 L CA -0.344 54.565 54.840 0.115 0.000 0.818 66 L CB 1.548 43.617 42.059 0.016 0.000 1.259 66 L HN 0.754 nan 8.230 nan 0.000 0.418 70 A N 0.068 122.389 122.820 -0.831 0.000 2.139 70 A HA -0.001 4.318 4.320 -0.002 0.000 0.221 70 A C 2.291 179.789 177.584 -0.144 0.000 1.159 70 A CA 2.120 53.539 52.037 -1.029 0.000 0.662 70 A CB -1.743 16.681 19.000 -0.959 0.000 0.796 70 A HN 0.993 nan 8.150 nan 0.000 0.463 71 G N -1.347 107.577 108.800 0.205 0.000 2.479 71 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 71 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 71 G C 1.310 176.332 174.900 0.204 0.000 1.115 71 G CA 0.968 46.208 45.100 0.234 0.000 0.757 71 G HN 0.576 nan 8.290 nan 0.000 0.560 72 F N 2.591 122.540 119.950 -0.002 0.000 2.154 72 F HA -0.207 4.319 4.527 -0.002 0.000 0.301 72 F C 2.841 178.791 175.800 0.250 0.000 1.087 72 F CA 2.086 60.094 58.000 0.014 0.000 1.274 72 F CB 0.108 39.015 39.000 -0.155 0.000 1.009 72 F HN 0.258 nan 8.300 nan 0.000 0.485 73 S N -1.788 114.246 115.700 0.557 0.000 2.503 73 S HA -0.058 4.411 4.470 -0.002 0.000 0.217 73 S C 1.818 176.702 174.600 0.473 0.000 0.999 73 S CA 0.631 59.195 58.200 0.606 0.000 0.914 73 S CB -0.910 62.846 63.200 0.927 0.000 0.782 73 S HN 0.520 nan 8.310 nan 0.000 0.520 74 T N -0.542 114.216 114.554 0.340 0.000 2.976 74 T HA 0.353 4.702 4.350 -0.002 0.000 0.257 74 T C 2.057 176.853 174.700 0.161 0.000 1.051 74 T CA 0.664 62.948 62.100 0.306 0.000 1.141 74 T CB -0.717 68.284 68.868 0.222 0.000 0.881 74 T HN 0.439 nan 8.240 nan 0.000 0.461 75 A N 3.145 126.044 122.820 0.131 0.000 1.948 75 A HA 0.037 4.356 4.320 -0.002 0.000 0.220 75 A C 0.316 177.920 177.584 0.035 0.000 1.177 75 A CA 1.467 53.580 52.037 0.126 0.000 0.636 75 A CB -1.715 17.358 19.000 0.122 0.000 0.815 75 A HN 0.482 nan 8.150 nan 0.000 0.449 76 P HA -0.056 nan 4.420 nan 0.000 0.221 76 P C 1.178 178.454 177.300 -0.040 0.000 1.145 76 P CA 1.527 64.537 63.100 -0.148 0.000 0.795 76 P CB 0.005 31.588 31.700 -0.195 0.000 0.775 77 S N -1.762 113.952 115.700 0.022 0.000 2.575 77 S HA 0.201 4.670 4.470 -0.002 0.000 0.215 77 S C 1.342 175.876 174.600 -0.109 0.000 0.966 77 S CA 0.306 58.526 58.200 0.033 0.000 0.911 77 S CB -0.301 63.024 63.200 0.209 0.000 0.780 77 S HN 0.130 nan 8.310 nan 0.000 0.514 78 L N -0.965 120.145 121.223 -0.188 0.000 2.672 78 L HA 0.381 4.720 4.340 -0.002 0.000 0.236 78 L C -0.730 175.834 176.870 -0.509 0.000 1.092 78 L CA 0.282 54.875 54.840 -0.411 0.000 0.887 78 L CB 0.384 42.115 42.059 -0.546 0.000 1.168 78 L HN 0.208 nan 8.230 nan 0.000 0.502 79 Y N -0.445 119.758 120.300 -0.163 0.000 2.425 79 Y HA 0.268 4.816 4.550 -0.002 0.000 0.344 79 Y C 0.989 176.812 175.900 -0.128 0.000 0.969 79 Y CA -1.003 57.012 58.100 -0.142 0.000 1.052 79 Y CB 1.553 39.921 38.460 -0.152 0.000 1.215 79 Y HN -0.193 nan 8.280 nan 0.000 0.451 80 K N 1.263 121.686 120.400 0.037 0.000 2.063 80 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 80 K C -0.433 176.155 176.600 -0.019 0.000 1.048 80 K CA 1.521 57.806 56.287 -0.004 0.000 0.928 80 K CB -0.127 32.367 32.500 -0.009 0.000 0.713 80 K HN 0.616 nan 8.250 nan 0.000 0.442 81 N N 0.661 119.358 118.700 -0.005 0.000 2.716 81 N HA 0.104 4.843 4.740 -0.002 0.000 0.253 81 N C -2.304 173.132 175.510 -0.123 0.000 1.170 81 N CA -0.925 52.083 53.050 -0.070 0.000 0.807 81 N CB 1.672 40.122 38.487 -0.060 0.000 1.183 81 N HN -0.029 nan 8.380 nan 0.000 0.524 82 P HA 0.066 nan 4.420 nan 0.000 0.233 82 P C 0.840 177.988 177.300 -0.254 0.000 1.167 82 P CA 0.863 63.752 63.100 -0.352 0.000 0.770 82 P CB 0.429 31.834 31.700 -0.492 0.000 0.837 83 G N -0.827 107.856 108.800 -0.195 0.000 2.184 83 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.206 83 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.206 83 G C -0.101 174.816 174.900 0.029 0.000 0.995 83 G CA 0.026 45.089 45.100 -0.061 0.000 0.651 83 G HN 0.570 nan 8.290 nan 0.000 0.511 84 Y N -2.036 118.152 120.300 -0.188 0.000 2.656 84 Y HA 0.817 5.366 4.550 -0.002 0.000 0.334 84 Y C -0.918 174.867 175.900 -0.191 0.000 1.179 84 Y CA -1.567 56.416 58.100 -0.194 0.000 1.050 84 Y CB 1.007 39.368 38.460 -0.164 0.000 1.308 84 Y HN 0.005 nan 8.280 nan 0.000 0.456 85 E N 3.493 123.637 120.200 -0.094 0.000 2.113 85 E HA 0.292 4.641 4.350 -0.002 0.000 0.273 85 E C -2.145 174.455 176.600 0.001 0.000 0.924 85 E CA -2.552 53.763 56.400 -0.142 0.000 0.764 85 E CB 1.955 31.627 29.700 -0.047 0.000 1.104 85 E HN 0.544 nan 8.360 nan 0.000 0.406 86 P HA -0.128 nan 4.420 nan 0.000 0.220 86 P C 0.634 178.127 177.300 0.322 0.000 1.148 86 P CA 1.127 64.241 63.100 0.024 0.000 0.803 86 P CB 0.141 31.680 31.700 -0.268 0.000 0.782 87 Y N 0.269 120.761 120.300 0.321 0.000 2.503 87 Y HA 0.064 4.613 4.550 -0.002 0.000 0.278 87 Y C 2.310 178.367 175.900 0.261 0.000 1.111 87 Y CA 1.233 59.508 58.100 0.291 0.000 1.270 87 Y CB -1.201 37.372 38.460 0.188 0.000 1.063 87 Y HN 0.125 nan 8.280 nan 0.000 0.548 88 T N -6.876 107.878 114.554 0.333 0.000 2.969 88 T HA 0.126 4.475 4.350 -0.002 0.000 0.258 88 T C 1.638 176.416 174.700 0.130 0.000 0.962 88 T CA 0.405 62.638 62.100 0.221 0.000 0.903 88 T CB -0.459 68.499 68.868 0.151 0.000 1.177 88 T HN -0.033 nan 8.240 nan 0.000 0.511 89 S N 0.869 116.619 115.700 0.083 0.000 2.474 89 S HA 0.314 4.782 4.470 -0.002 0.000 0.235 89 S C -0.251 174.049 174.600 -0.500 0.000 0.997 89 S CA 0.487 58.534 58.200 -0.254 0.000 0.949 89 S CB -0.344 62.603 63.200 -0.421 0.000 0.766 89 S HN 0.554 nan 8.310 nan 0.000 0.517 90 F N 0.797 120.856 119.950 0.182 0.000 2.603 90 F HA 0.438 4.964 4.527 -0.002 0.000 0.317 90 F C -0.246 175.694 175.800 0.234 0.000 1.066 90 F CA -1.284 56.846 58.000 0.216 0.000 0.941 90 F CB 1.067 40.247 39.000 0.301 0.000 1.291 90 F HN -0.262 nan 8.300 nan 0.000 0.472 91 E N 2.549 122.988 120.200 0.398 0.000 2.089 91 E HA 0.294 4.643 4.350 -0.002 0.000 0.284 91 E C -2.588 174.183 176.600 0.284 0.000 1.023 91 E CA -2.312 54.248 56.400 0.267 0.000 0.819 91 E CB 0.689 30.471 29.700 0.136 0.000 1.076 91 E HN 0.097 nan 8.360 nan 0.000 0.396 92 P HA 0.095 nan 4.420 nan 0.000 0.271 92 P C 0.565 177.786 177.300 -0.131 0.000 1.216 92 P CA -0.231 62.836 63.100 -0.055 0.000 0.771 92 P CB 0.820 32.476 31.700 -0.074 0.000 0.864 93 I N 0.797 121.212 120.570 -0.258 0.000 2.685 93 I HA 0.352 4.521 4.170 -0.002 0.000 0.251 93 I C 1.296 177.284 176.117 -0.215 0.000 1.102 93 I CA 1.065 62.257 61.300 -0.181 0.000 1.442 93 I CB -1.259 36.658 38.000 -0.137 0.000 1.194 93 I HN 0.513 nan 8.210 nan 0.000 0.448 94 G N 0.430 109.037 108.800 -0.321 0.000 2.325 94 G HA2 0.397 4.356 3.960 -0.002 0.000 0.297 94 G HA3 0.397 4.356 3.960 -0.002 0.000 0.297 94 G C -1.352 173.375 174.900 -0.288 0.000 1.448 94 G CA -0.810 44.134 45.100 -0.261 0.000 0.838 94 G HN -0.009 nan 8.290 nan 0.000 0.579 95 L N -0.206 120.902 121.223 -0.193 0.000 2.466 95 L HA 0.535 4.873 4.340 -0.002 0.000 0.257 95 L C 1.054 177.910 176.870 -0.024 0.000 1.189 95 L CA -0.370 54.413 54.840 -0.096 0.000 0.813 95 L CB 1.253 43.275 42.059 -0.061 0.000 1.118 95 L HN 0.420 nan 8.230 nan 0.000 0.471 96 V N 0.412 120.370 119.914 0.073 0.000 3.914 96 V HA 0.214 4.333 4.120 -0.002 0.000 0.187 96 V C -0.139 176.048 176.094 0.156 0.000 1.258 96 V CA 0.328 62.687 62.300 0.097 0.000 1.298 96 V CB 1.465 33.357 31.823 0.114 0.000 1.453 96 V HN 0.575 nan 8.190 nan 0.000 0.553 97 V N -1.558 118.466 119.914 0.184 0.000 3.130 97 V HA 0.831 4.950 4.120 -0.002 0.000 0.310 97 V C -1.974 174.248 176.094 0.215 0.000 1.158 97 V CA -0.663 61.723 62.300 0.145 0.000 1.029 97 V CB 2.290 34.135 31.823 0.037 0.000 1.057 97 V HN 0.348 nan 8.190 nan 0.000 0.436 98 D N 0.883 121.386 120.400 0.171 0.000 2.549 98 D HA 0.634 5.273 4.640 -0.002 0.000 0.251 98 D C -1.153 175.227 176.300 0.134 0.000 1.153 98 D CA -0.173 53.957 54.000 0.216 0.000 0.861 98 D CB 1.893 42.813 40.800 0.200 0.000 1.207 98 D HN 0.610 nan 8.370 nan 0.000 0.543 99 V N 6.349 126.346 119.914 0.139 0.000 2.384 99 V HA 0.501 4.620 4.120 -0.002 0.000 0.287 99 V C -1.822 174.308 176.094 0.060 0.000 1.020 99 V CA -1.414 60.927 62.300 0.068 0.000 0.850 99 V CB 1.507 33.359 31.823 0.048 0.000 0.987 99 V HN 0.509 nan 8.190 nan 0.000 0.436 103 I N 3.788 124.372 120.570 0.023 0.000 2.337 103 I HA 0.540 4.709 4.170 -0.002 0.000 0.291 103 I C 0.355 176.552 176.117 0.132 0.000 1.046 103 I CA -0.602 60.724 61.300 0.043 0.000 1.324 103 I CB 0.463 38.462 38.000 -0.001 0.000 1.409 103 I HN 0.693 nan 8.210 nan 0.000 0.494 104 I N 3.556 124.180 120.570 0.090 0.000 3.145 104 I HA 1.030 5.199 4.170 -0.002 0.000 0.313 104 I C -0.655 175.500 176.117 0.064 0.000 1.122 104 I CA -0.765 60.587 61.300 0.087 0.000 0.987 104 I CB 2.274 40.265 38.000 -0.015 0.000 1.236 104 I HN 0.504 nan 8.210 nan 0.000 0.453 105 A N 2.020 124.872 122.820 0.054 0.000 2.593 105 A HA 0.723 5.042 4.320 -0.002 0.000 0.290 105 A C -0.758 176.775 177.584 -0.085 0.000 1.126 105 A CA -1.077 50.889 52.037 -0.118 0.000 0.695 105 A CB 1.377 20.250 19.000 -0.212 0.000 1.290 105 A HN 0.914 nan 8.150 nan 0.000 0.414 106 R N 0.211 120.627 120.500 -0.140 0.000 2.758 106 R HA 0.255 4.594 4.340 -0.002 0.000 0.263 106 R C 1.013 177.340 176.300 0.045 0.000 1.010 106 R CA 0.433 56.515 56.100 -0.030 0.000 1.114 106 R CB 0.029 30.328 30.300 -0.002 0.000 0.985 106 R HN 0.924 nan 8.270 nan 0.000 0.439 107 G N 1.166 109.982 108.800 0.027 0.000 2.470 107 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 107 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 107 G C 0.533 175.463 174.900 0.050 0.000 1.121 107 G CA 0.801 45.915 45.100 0.023 0.000 0.766 107 G HN 0.915 nan 8.290 nan 0.000 0.553 108 D N -0.950 119.500 120.400 0.084 0.000 2.402 108 D HA 0.098 4.737 4.640 -0.002 0.000 0.216 108 D C 0.159 176.537 176.300 0.131 0.000 1.128 108 D CA -1.102 52.948 54.000 0.082 0.000 0.833 108 D CB -0.503 40.334 40.800 0.062 0.000 0.971 108 D HN 0.056 nan 8.370 nan 0.000 0.503 109 F N 2.141 122.080 119.950 -0.017 0.000 2.578 109 F HA 0.175 4.700 4.527 -0.002 0.000 0.381 109 F C -1.248 174.475 175.800 -0.128 0.000 1.069 109 F CA -2.011 55.956 58.000 -0.055 0.000 1.231 109 F CB 0.983 39.992 39.000 0.015 0.000 1.086 109 F HN -0.179 nan 8.300 nan 0.000 0.564 110 P HA -0.122 nan 4.420 nan 0.000 0.215 110 P C -2.115 174.972 177.300 -0.356 0.000 1.157 110 P CA 1.135 63.947 63.100 -0.480 0.000 0.874 110 P CB -1.108 30.190 31.700 -0.671 0.000 0.790 111 P HA 0.017 nan 4.420 nan 0.000 0.269 111 P C 0.080 177.484 177.300 0.173 0.000 1.209 111 P CA 0.549 63.567 63.100 -0.137 0.000 0.776 111 P CB 0.384 31.965 31.700 -0.199 0.000 0.876 112 N N 0.804 119.597 118.700 0.155 0.000 2.197 112 N HA 0.031 4.769 4.740 -0.002 0.000 0.201 112 N C 0.105 175.726 175.510 0.184 0.000 1.148 112 N CA 0.201 53.334 53.050 0.138 0.000 0.883 112 N CB -0.045 38.465 38.487 0.039 0.000 1.012 112 N HN 0.594 nan 8.380 nan 0.000 0.507 113 N N -1.294 117.574 118.700 0.280 0.000 2.732 113 N HA 0.172 4.911 4.740 -0.002 0.000 0.259 113 N C 0.341 176.018 175.510 0.278 0.000 1.402 113 N CA -0.732 52.481 53.050 0.271 0.000 0.829 113 N CB 0.672 39.232 38.487 0.122 0.000 1.495 113 N HN -0.257 nan 8.380 nan 0.000 0.511 114 I N 0.310 121.013 120.570 0.221 0.000 2.286 114 I HA -0.078 4.091 4.170 -0.002 0.000 0.248 114 I C 1.991 178.150 176.117 0.069 0.000 1.115 114 I CA 1.626 62.992 61.300 0.110 0.000 1.392 114 I CB -0.391 37.676 38.000 0.112 0.000 1.065 114 I HN 0.819 nan 8.210 nan 0.000 0.418 115 K N 0.417 120.866 120.400 0.082 0.000 2.002 115 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 115 K C 2.056 178.685 176.600 0.049 0.000 1.048 115 K CA 1.866 58.191 56.287 0.065 0.000 0.930 115 K CB -0.252 32.277 32.500 0.047 0.000 0.714 115 K HN 0.417 nan 8.250 nan 0.000 0.438 116 E N 0.454 120.681 120.200 0.044 0.000 2.110 116 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 116 E C 2.045 178.652 176.600 0.013 0.000 0.988 116 E CA 1.040 57.460 56.400 0.033 0.000 0.804 116 E CB -0.097 29.621 29.700 0.031 0.000 0.745 116 E HN 0.227 nan 8.360 nan 0.000 0.458 117 L N 1.023 122.208 121.223 -0.064 0.000 2.017 117 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 117 L C 2.235 179.094 176.870 -0.018 0.000 1.073 117 L CA 2.087 56.831 54.840 -0.160 0.000 0.745 117 L CB -0.595 41.157 42.059 -0.511 0.000 0.894 117 L HN 0.016 nan 8.230 nan 0.000 0.432 118 A N -0.666 122.155 122.820 0.003 0.000 1.883 118 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 118 A C 2.136 179.755 177.584 0.059 0.000 1.186 118 A CA 1.942 54.009 52.037 0.051 0.000 0.624 118 A CB -0.712 18.362 19.000 0.124 0.000 0.822 118 A HN 0.635 nan 8.150 nan 0.000 0.444 119 E N -1.790 118.445 120.200 0.060 0.000 2.077 119 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 119 E C 1.926 178.556 176.600 0.050 0.000 0.989 119 E CA 1.547 57.976 56.400 0.049 0.000 0.800 119 E CB -0.340 29.389 29.700 0.047 0.000 0.746 119 E HN 0.780 nan 8.360 nan 0.000 0.452 120 Y N 1.113 121.378 120.300 -0.057 0.000 2.200 120 Y HA -0.222 4.327 4.550 -0.002 0.000 0.290 120 Y C 2.164 178.033 175.900 -0.051 0.000 1.137 120 Y CA 1.103 59.150 58.100 -0.089 0.000 1.163 120 Y CB -0.100 38.255 38.460 -0.175 0.000 0.988 120 Y HN -0.175 nan 8.280 nan 0.000 0.518 121 V N 0.476 120.453 119.914 0.105 0.000 2.358 121 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 121 V C 2.193 178.277 176.094 -0.016 0.000 1.047 121 V CA 2.234 64.574 62.300 0.067 0.000 1.035 121 V CB -0.558 31.328 31.823 0.104 0.000 0.658 121 V HN 0.314 nan 8.190 nan 0.000 0.452 122 K N -0.064 120.331 120.400 -0.009 0.000 2.063 122 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 122 K C 2.285 178.851 176.600 -0.056 0.000 1.048 122 K CA 1.551 57.828 56.287 -0.017 0.000 0.928 122 K CB -0.196 32.306 32.500 0.003 0.000 0.713 122 K HN 0.343 nan 8.250 nan 0.000 0.442 123 K N 0.149 120.488 120.400 -0.102 0.000 2.167 123 K HA 0.012 4.331 4.320 -0.002 0.000 0.203 123 K C 0.882 177.372 176.600 -0.184 0.000 1.052 123 K CA 0.778 56.985 56.287 -0.132 0.000 0.956 123 K CB 0.249 32.662 32.500 -0.144 0.000 0.735 123 K HN 0.122 nan 8.250 nan 0.000 0.451 124 N N -0.154 118.380 118.700 -0.276 0.000 2.282 124 N HA 0.118 4.856 4.740 -0.002 0.000 0.240 124 N C 0.696 176.119 175.510 -0.145 0.000 1.182 124 N CA 0.123 52.997 53.050 -0.292 0.000 0.874 124 N CB 1.206 39.318 38.487 -0.625 0.000 1.126 124 N HN 0.049 nan 8.380 nan 0.000 0.516 125 A N 1.308 124.079 122.820 -0.082 0.000 1.927 125 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 125 A C 1.626 179.210 177.584 -0.001 0.000 1.185 125 A CA 1.618 53.644 52.037 -0.018 0.000 0.639 125 A CB -0.245 18.750 19.000 -0.009 0.000 0.820 125 A HN 0.106 nan 8.150 nan 0.000 0.451 126 D N -0.631 119.760 120.400 -0.015 0.000 2.378 126 D HA -0.068 4.571 4.640 -0.002 0.000 0.222 126 D C 1.422 177.728 176.300 0.010 0.000 0.980 126 D CA 1.465 55.464 54.000 -0.002 0.000 0.907 126 D CB -0.052 40.743 40.800 -0.009 0.000 0.899 126 D HN 0.880 nan 8.370 nan 0.000 0.527 127 K N -0.200 120.208 120.400 0.012 0.000 2.438 127 K HA 0.253 4.572 4.320 -0.002 0.000 0.205 127 K C 0.185 176.841 176.600 0.093 0.000 1.033 127 K CA -0.193 56.117 56.287 0.040 0.000 1.089 127 K CB 0.629 33.144 32.500 0.025 0.000 0.857 127 K HN -0.071 nan 8.250 nan 0.000 0.522 128 I N 2.622 123.252 120.570 0.100 0.000 2.378 128 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 128 I C -0.364 175.812 176.117 0.098 0.000 0.992 128 I CA -0.968 60.428 61.300 0.161 0.000 1.154 128 I CB 2.015 40.153 38.000 0.230 0.000 1.315 128 I HN 0.190 nan 8.210 nan 0.000 0.448 129 S N 6.787 122.537 115.700 0.083 0.000 2.541 129 S HA 0.700 5.169 4.470 -0.002 0.000 0.283 129 S C -0.760 173.858 174.600 0.029 0.000 1.196 129 S CA -0.769 57.464 58.200 0.054 0.000 1.062 129 S CB 2.046 65.282 63.200 0.059 0.000 1.009 129 S HN 0.458 nan 8.310 nan 0.000 0.502 130 L N 2.665 123.911 121.223 0.039 0.000 2.325 130 L HA 0.790 5.129 4.340 -0.002 0.000 0.281 130 L C -0.132 176.782 176.870 0.073 0.000 1.004 130 L CA -0.543 54.315 54.840 0.031 0.000 0.823 130 L CB 1.119 43.197 42.059 0.033 0.000 1.236 130 L HN 0.984 nan 8.230 nan 0.000 0.415 131 A N 4.180 127.047 122.820 0.078 0.000 2.310 131 A HA 0.728 5.047 4.320 -0.002 0.000 0.299 131 A C -0.522 177.144 177.584 0.137 0.000 1.147 131 A CA -0.305 51.832 52.037 0.166 0.000 0.818 131 A CB 0.215 19.282 19.000 0.112 0.000 1.096 131 A HN 0.910 nan 8.150 nan 0.000 0.495 132 N N -0.506 118.320 118.700 0.209 0.000 2.972 132 N HA 0.590 5.329 4.740 -0.002 0.000 0.262 132 N C -0.571 175.076 175.510 0.228 0.000 1.478 132 N CA -0.122 53.030 53.050 0.170 0.000 0.841 132 N CB 1.292 39.880 38.487 0.169 0.000 1.512 132 N HN 0.539 nan 8.380 nan 0.000 0.548 133 A N -0.689 122.239 122.820 0.181 0.000 2.833 133 A HA 0.710 5.029 4.320 -0.002 0.000 0.293 133 A C 0.838 178.570 177.584 0.247 0.000 1.338 133 A CA 0.180 52.356 52.037 0.232 0.000 0.959 133 A CB -1.642 17.458 19.000 0.167 0.000 1.094 133 A HN 1.606 nan 8.150 nan 0.000 0.569 134 G N -0.458 108.434 108.800 0.153 0.000 2.699 134 G HA2 -0.095 3.863 3.960 -0.002 0.000 0.686 134 G HA3 -0.095 3.863 3.960 -0.002 0.000 0.686 134 G C -0.398 174.454 174.900 -0.080 0.000 1.301 134 G CA -0.621 44.513 45.100 0.057 0.000 0.816 134 G HN 0.578 nan 8.290 nan 0.000 0.595 135 I N 1.992 122.402 120.570 -0.267 0.000 2.662 135 I HA 0.336 4.505 4.170 -0.002 0.000 0.285 135 I C 1.671 177.656 176.117 -0.220 0.000 1.161 135 I CA 1.993 62.867 61.300 -0.711 0.000 1.415 135 I CB 0.331 37.941 38.000 -0.650 0.000 1.385 135 I HN 2.009 nan 8.210 nan 0.000 0.552 136 G N 4.148 112.853 108.800 -0.158 0.000 2.253 136 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.209 136 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.209 136 G C 0.327 175.384 174.900 0.260 0.000 0.997 136 G CA -0.140 45.049 45.100 0.149 0.000 0.640 136 G HN 0.895 nan 8.290 nan 0.000 0.496 137 A N 0.471 123.460 122.820 0.282 0.000 2.313 137 A HA 0.862 5.181 4.320 -0.002 0.000 0.261 137 A C 1.827 179.489 177.584 0.131 0.000 1.090 137 A CA 0.904 53.135 52.037 0.324 0.000 0.807 137 A CB 0.506 19.662 19.000 0.260 0.000 1.055 137 A HN 1.669 nan 8.150 nan 0.000 0.492 138 A N 0.585 123.335 122.820 -0.116 0.000 1.902 138 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 138 A C 2.377 179.859 177.584 -0.170 0.000 1.181 138 A CA 2.434 54.270 52.037 -0.335 0.000 0.623 138 A CB -1.253 17.366 19.000 -0.635 0.000 0.818 138 A HN 1.613 nan 8.150 nan 0.000 0.443 139 S N -0.851 114.790 115.700 -0.099 0.000 2.419 139 S HA -0.253 4.216 4.470 -0.002 0.000 0.233 139 S C 1.914 176.532 174.600 0.030 0.000 1.016 139 S CA 1.334 59.513 58.200 -0.035 0.000 0.974 139 S CB -0.893 62.297 63.200 -0.017 0.000 0.786 139 S HN 0.783 nan 8.310 nan 0.000 0.492 140 H N 1.168 120.233 119.070 -0.009 0.000 2.357 140 H HA 0.009 4.564 4.556 -0.002 0.000 0.301 140 H C 2.181 177.527 175.328 0.029 0.000 1.082 140 H CA 1.568 57.630 56.048 0.024 0.000 1.342 140 H CB -0.287 29.499 29.762 0.041 0.000 1.389 140 H HN 0.432 nan 8.280 nan 0.000 0.511 141 L N 0.994 122.127 121.223 -0.150 0.000 1.994 141 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 141 L C 3.008 179.711 176.870 -0.279 0.000 1.071 141 L CA 2.007 56.692 54.840 -0.259 0.000 0.745 141 L CB -1.520 40.313 42.059 -0.376 0.000 0.892 141 L HN 0.413 nan 8.230 nan 0.000 0.431 142 c N 0.194 118.675 118.600 -0.198 0.000 2.429 142 c HA -0.032 4.537 4.570 -0.002 0.000 0.277 142 c C 2.845 176.916 174.090 -0.032 0.000 1.262 142 c CA 0.798 57.064 56.329 -0.105 0.000 1.733 142 c CB -1.746 40.745 42.510 -0.031 0.000 2.010 142 c HN 0.748 nan 8.230 nan 0.000 0.483 143 G N -0.110 108.660 108.800 -0.050 0.000 2.418 143 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.217 143 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.217 143 G C 1.058 175.936 174.900 -0.037 0.000 1.158 143 G CA 1.413 46.502 45.100 -0.019 0.000 0.771 143 G HN 0.576 nan 8.290 nan 0.000 0.545 147 V N -1.603 118.343 119.914 0.053 0.000 2.407 147 V HA -0.119 4.000 4.120 -0.002 0.000 0.248 147 V C 1.999 178.126 176.094 0.055 0.000 1.055 147 V CA 2.183 64.508 62.300 0.041 0.000 1.049 147 V CB -0.905 30.938 31.823 0.033 0.000 0.662 147 V HN 0.579 nan 8.190 nan 0.000 0.455 148 E N 1.324 121.560 120.200 0.059 0.000 2.072 148 E HA -0.095 4.253 4.350 -0.002 0.000 0.191 148 E C 2.418 179.080 176.600 0.104 0.000 0.985 148 E CA 1.345 57.783 56.400 0.064 0.000 0.801 148 E CB -0.405 29.316 29.700 0.035 0.000 0.750 148 E HN 0.719 nan 8.360 nan 0.000 0.452 149 A N 0.991 123.904 122.820 0.155 0.000 1.972 149 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 149 A C 2.057 179.764 177.584 0.206 0.000 1.169 149 A CA 1.023 53.197 52.037 0.228 0.000 0.635 149 A CB -0.359 18.805 19.000 0.273 0.000 0.810 149 A HN 0.139 nan 8.150 nan 0.000 0.446 150 L N -1.483 119.811 121.223 0.117 0.000 2.567 150 L HA 0.226 4.565 4.340 -0.002 0.000 0.225 150 L C 1.543 178.461 176.870 0.080 0.000 1.119 150 L CA 0.422 55.323 54.840 0.102 0.000 0.871 150 L CB -0.198 41.890 42.059 0.048 0.000 1.036 150 L HN 0.534 nan 8.230 nan 0.000 0.459 151 G N 1.505 110.349 108.800 0.073 0.000 2.221 151 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.265 151 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.265 151 G C 0.112 175.036 174.900 0.040 0.000 1.041 151 G CA 0.401 45.534 45.100 0.055 0.000 0.807 151 G HN 0.290 nan 8.290 nan 0.000 0.502 152 V N -3.114 116.824 119.914 0.039 0.000 3.103 152 V HA 0.928 5.047 4.120 -0.002 0.000 0.318 152 V C -0.190 175.922 176.094 0.030 0.000 1.114 152 V CA -1.370 60.948 62.300 0.030 0.000 1.020 152 V CB 2.319 34.158 31.823 0.027 0.000 1.085 152 V HN 0.463 nan 8.190 nan 0.000 0.446 153 N N 1.415 120.131 118.700 0.026 0.000 2.448 153 N HA 0.602 5.341 4.740 -0.002 0.000 0.279 153 N C -1.268 174.259 175.510 0.028 0.000 1.025 153 N CA -0.480 52.587 53.050 0.028 0.000 0.898 153 N CB 1.142 39.644 38.487 0.026 0.000 1.303 153 N HN 0.890 nan 8.380 nan 0.000 0.495 154 L N 2.553 123.796 121.223 0.033 0.000 2.331 154 L HA 0.501 4.840 4.340 -0.002 0.000 0.275 154 L C 0.370 177.261 176.870 0.035 0.000 1.022 154 L CA -1.336 53.526 54.840 0.035 0.000 0.812 154 L CB 1.591 43.674 42.059 0.040 0.000 1.257 154 L HN 0.450 nan 8.230 nan 0.000 0.435 155 L N 2.539 123.782 121.223 0.034 0.000 2.540 155 L HA 0.112 4.450 4.340 -0.002 0.000 0.276 155 L C 0.325 177.218 176.870 0.038 0.000 1.212 155 L CA 0.190 55.048 54.840 0.031 0.000 0.893 155 L CB 0.672 42.749 42.059 0.029 0.000 1.138 155 L HN 0.799 nan 8.230 nan 0.000 0.491 156 T N 3.382 117.958 114.554 0.037 0.000 2.888 156 T HA 0.631 4.980 4.350 -0.002 0.000 0.284 156 T C -0.329 174.388 174.700 0.027 0.000 1.017 156 T CA -0.780 61.349 62.100 0.048 0.000 1.022 156 T CB 1.502 70.411 68.868 0.069 0.000 1.013 156 T HN 0.469 nan 8.240 nan 0.000 0.465 157 I N 3.823 124.419 120.570 0.042 0.000 2.411 157 I HA 0.380 4.549 4.170 -0.002 0.000 0.284 157 I C -2.418 173.664 176.117 -0.059 0.000 1.012 157 I CA -2.623 58.652 61.300 -0.041 0.000 1.119 157 I CB 2.378 40.366 38.000 -0.019 0.000 1.261 157 I HN 0.462 nan 8.210 nan 0.000 0.448 158 P HA 0.352 nan 4.420 nan 0.000 0.288 158 P C -1.566 175.582 177.300 -0.254 0.000 1.267 158 P CA -0.200 62.860 63.100 -0.066 0.000 0.815 158 P CB 1.019 32.694 31.700 -0.043 0.000 0.989 159 Y N 0.028 120.359 120.300 0.051 0.000 2.662 159 Y HA 0.384 4.933 4.550 -0.001 0.000 0.335 159 Y C 1.747 177.701 175.900 0.090 0.000 1.066 159 Y CA -0.753 57.381 58.100 0.056 0.000 1.116 159 Y CB 1.751 40.240 38.460 0.048 0.000 1.308 159 Y HN 0.158 nan 8.280 nan 0.000 0.502 160 K N 0.667 121.227 120.400 0.268 0.000 2.444 160 K HA 0.324 4.643 4.320 -0.002 0.000 0.193 160 K C -0.031 176.763 176.600 0.323 0.000 1.024 160 K CA 0.384 56.801 56.287 0.216 0.000 1.077 160 K CB 0.122 32.701 32.500 0.132 0.000 0.833 160 K HN 0.814 nan 8.250 nan 0.000 0.517 161 G N -0.454 108.529 108.800 0.306 0.000 2.338 161 G HA2 -0.036 3.922 3.960 -0.002 0.000 0.295 161 G HA3 -0.036 3.922 3.960 -0.002 0.000 0.295 161 G C 0.209 175.150 174.900 0.068 0.000 1.461 161 G CA -0.531 44.708 45.100 0.231 0.000 0.817 161 G HN -0.048 nan 8.290 nan 0.000 0.556 162 T N -1.727 112.798 114.554 -0.048 0.000 3.148 162 T HA 0.379 4.727 4.350 -0.002 0.000 0.253 162 T C 2.241 176.877 174.700 -0.107 0.000 1.134 162 T CA 1.671 63.712 62.100 -0.099 0.000 1.051 162 T CB 0.313 69.112 68.868 -0.114 0.000 0.959 162 T HN 1.266 nan 8.240 nan 0.000 0.525 163 A N 3.427 126.215 122.820 -0.054 0.000 1.845 163 A HA 0.089 4.408 4.320 -0.002 0.000 0.215 163 A C 0.555 178.091 177.584 -0.081 0.000 1.195 163 A CA 1.053 53.061 52.037 -0.048 0.000 0.616 163 A CB -1.537 17.462 19.000 -0.002 0.000 0.832 163 A HN 0.499 nan 8.150 nan 0.000 0.443 164 P HA -0.025 nan 4.420 nan 0.000 0.216 164 P C 0.977 178.039 177.300 -0.397 0.000 1.150 164 P CA 1.530 64.580 63.100 -0.083 0.000 0.837 164 P CB -0.399 31.359 31.700 0.097 0.000 0.786 168 D N 1.416 121.748 120.400 -0.114 0.000 2.149 168 D HA -0.002 4.637 4.640 -0.002 0.000 0.201 168 D C 1.810 178.082 176.300 -0.047 0.000 0.972 168 D CA 0.598 54.570 54.000 -0.046 0.000 0.835 168 D CB 0.159 40.966 40.800 0.012 0.000 0.966 168 D HN 0.133 nan 8.370 nan 0.000 0.476 169 L N 0.320 121.484 121.223 -0.098 0.000 2.027 169 L HA -0.077 4.262 4.340 -0.002 0.000 0.206 169 L C 2.116 178.956 176.870 -0.050 0.000 1.074 169 L CA 1.280 56.074 54.840 -0.076 0.000 0.745 169 L CB -0.327 41.669 42.059 -0.105 0.000 0.898 169 L HN 0.020 nan 8.230 nan 0.000 0.433 170 L N -0.732 120.459 121.223 -0.052 0.000 2.079 170 L HA -0.144 4.194 4.340 -0.002 0.000 0.210 170 L C 2.261 179.122 176.870 -0.015 0.000 1.081 170 L CA 1.223 56.043 54.840 -0.033 0.000 0.752 170 L CB -1.128 40.909 42.059 -0.036 0.000 0.896 170 L HN 0.471 nan 8.230 nan 0.000 0.433 171 G N -1.286 107.507 108.800 -0.011 0.000 2.920 171 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.208 171 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.208 171 G C 0.838 175.748 174.900 0.017 0.000 1.159 171 G CA -0.096 45.007 45.100 0.005 0.000 0.784 171 G HN 0.365 nan 8.290 nan 0.000 0.535 172 K N -1.056 119.352 120.400 0.014 0.000 3.281 172 K HA -0.178 4.141 4.320 -0.002 0.000 0.295 172 K C 1.211 177.836 176.600 0.042 0.000 1.233 172 K CA 0.793 57.098 56.287 0.030 0.000 0.866 172 K CB -0.815 31.709 32.500 0.041 0.000 1.265 172 K HN 0.296 nan 8.250 nan 0.000 0.482 173 Q N -0.335 119.490 119.800 0.041 0.000 2.424 173 Q HA 0.148 4.487 4.340 -0.002 0.000 0.204 173 Q C 0.774 176.819 176.000 0.075 0.000 0.933 173 Q CA 0.628 56.467 55.803 0.061 0.000 0.929 173 Q CB 0.930 29.712 28.738 0.073 0.000 1.037 173 Q HN 0.294 nan 8.270 nan 0.000 0.511 174 V N 0.139 120.086 119.914 0.055 0.000 3.078 174 V HA 0.235 4.354 4.120 -0.002 0.000 0.311 174 V C -0.591 175.491 176.094 -0.019 0.000 1.138 174 V CA -0.507 61.823 62.300 0.050 0.000 1.007 174 V CB 2.416 34.301 31.823 0.103 0.000 1.045 174 V HN -0.102 nan 8.190 nan 0.000 0.432 175 D N 2.127 122.491 120.400 -0.061 0.000 2.369 175 D HA 0.222 4.861 4.640 -0.002 0.000 0.231 175 D C 0.056 176.085 176.300 -0.452 0.000 0.967 175 D CA 0.893 54.759 54.000 -0.223 0.000 0.905 175 D CB 0.832 41.553 40.800 -0.131 0.000 1.044 175 D HN 0.279 nan 8.370 nan 0.000 0.487 179 D N 2.557 122.933 120.400 -0.041 0.000 2.599 179 D HA 0.437 5.075 4.640 -0.002 0.000 0.252 179 D C -0.951 175.316 176.300 -0.055 0.000 1.232 179 D CA -0.196 53.766 54.000 -0.062 0.000 0.819 179 D CB 1.816 42.575 40.800 -0.068 0.000 1.401 179 D HN 0.738 nan 8.370 nan 0.000 0.429 180 Q N -0.201 119.559 119.800 -0.067 0.000 2.340 180 Q HA 0.284 4.623 4.340 -0.002 0.000 0.249 180 Q C 1.111 177.088 176.000 -0.039 0.000 0.957 180 Q CA 0.028 55.802 55.803 -0.048 0.000 0.882 180 Q CB 1.033 29.745 28.738 -0.043 0.000 1.235 180 Q HN 0.618 nan 8.270 nan 0.000 0.439 181 T N -3.060 111.476 114.554 -0.030 0.000 2.929 181 T HA -0.174 4.175 4.350 -0.002 0.000 0.271 181 T C 1.675 176.350 174.700 -0.042 0.000 1.085 181 T CA 1.562 63.642 62.100 -0.033 0.000 1.125 181 T CB -0.543 68.309 68.868 -0.027 0.000 0.874 181 T HN 0.803 nan 8.240 nan 0.000 0.494 182 T N -0.681 113.846 114.554 -0.045 0.000 3.007 182 T HA 0.000 4.349 4.350 -0.002 0.000 0.270 182 T C 1.731 176.405 174.700 -0.043 0.000 1.107 182 T CA 1.245 63.314 62.100 -0.052 0.000 1.118 182 T CB -0.410 68.421 68.868 -0.061 0.000 0.889 182 T HN 0.465 nan 8.240 nan 0.000 0.506 183 N N 0.713 119.387 118.700 -0.043 0.000 2.397 183 N HA 0.037 4.776 4.740 -0.002 0.000 0.190 183 N C 1.800 177.282 175.510 -0.048 0.000 1.099 183 N CA 1.023 54.046 53.050 -0.045 0.000 0.876 183 N CB 0.303 38.758 38.487 -0.053 0.000 1.143 183 N HN 0.537 nan 8.380 nan 0.000 0.468 184 T N -4.204 110.322 114.554 -0.048 0.000 3.037 184 T HA 0.091 4.439 4.350 -0.002 0.000 0.252 184 T C 1.674 176.347 174.700 -0.046 0.000 1.073 184 T CA 0.815 62.886 62.100 -0.048 0.000 1.091 184 T CB -0.527 68.313 68.868 -0.047 0.000 0.935 184 T HN -0.124 nan 8.240 nan 0.000 0.488 185 T N 2.861 117.389 114.554 -0.043 0.000 2.665 185 T HA -0.194 4.154 4.350 -0.002 0.000 0.268 185 T C 2.020 176.696 174.700 -0.041 0.000 1.035 185 T CA 2.059 64.135 62.100 -0.041 0.000 1.151 185 T CB -0.463 68.381 68.868 -0.041 0.000 0.862 185 T HN 0.461 nan 8.240 nan 0.000 0.438 186 Q N 0.716 120.493 119.800 -0.039 0.000 2.096 186 Q HA -0.109 4.230 4.340 -0.002 0.000 0.204 186 Q C 2.582 178.559 176.000 -0.037 0.000 0.982 186 Q CA 1.289 57.070 55.803 -0.036 0.000 0.850 186 Q CB -0.162 28.556 28.738 -0.033 0.000 0.901 186 Q HN 0.447 nan 8.270 nan 0.000 0.422 187 Q N -0.438 119.337 119.800 -0.042 0.000 2.250 187 Q HA 0.096 4.435 4.340 -0.002 0.000 0.200 187 Q C 2.161 178.132 176.000 -0.049 0.000 0.941 187 Q CA 0.711 56.487 55.803 -0.044 0.000 0.872 187 Q CB 0.147 28.856 28.738 -0.048 0.000 0.965 187 Q HN 0.443 nan 8.270 nan 0.000 0.480 188 I N 1.368 121.907 120.570 -0.052 0.000 2.163 188 I HA -0.236 3.933 4.170 -0.002 0.000 0.240 188 I C 2.373 178.457 176.117 -0.054 0.000 1.081 188 I CA 1.822 63.085 61.300 -0.061 0.000 1.353 188 I CB -0.517 37.447 38.000 -0.061 0.000 1.054 188 I HN 0.233 nan 8.210 nan 0.000 0.407 189 T N -1.915 112.611 114.554 -0.046 0.000 2.962 189 T HA -0.106 4.243 4.350 -0.002 0.000 0.270 189 T C 1.762 176.440 174.700 -0.037 0.000 1.088 189 T CA 1.183 63.259 62.100 -0.040 0.000 1.127 189 T CB -0.547 68.300 68.868 -0.035 0.000 0.883 189 T HN 0.430 nan 8.240 nan 0.000 0.493 190 S N 0.465 116.143 115.700 -0.036 0.000 2.558 190 S HA 0.413 4.882 4.470 -0.002 0.000 0.217 190 S C 1.909 176.489 174.600 -0.034 0.000 0.975 190 S CA 0.301 58.482 58.200 -0.032 0.000 0.912 190 S CB -0.648 62.535 63.200 -0.029 0.000 0.776 190 S HN 1.235 nan 8.310 nan 0.000 0.526 191 G N 1.451 110.226 108.800 -0.042 0.000 2.136 191 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.242 191 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.242 191 G C 0.653 175.527 174.900 -0.043 0.000 0.989 191 G CA 0.519 45.591 45.100 -0.046 0.000 0.682 191 G HN 0.550 nan 8.290 nan 0.000 0.522 192 K N -0.668 119.707 120.400 -0.041 0.000 2.305 192 K HA 0.342 4.661 4.320 -0.002 0.000 0.199 192 K C 1.294 177.872 176.600 -0.038 0.000 1.047 192 K CA 1.219 57.486 56.287 -0.035 0.000 0.976 192 K CB 0.392 32.873 32.500 -0.032 0.000 0.765 192 K HN 0.820 nan 8.250 nan 0.000 0.474 193 V N -1.273 118.609 119.914 -0.052 0.000 2.864 193 V HA 0.436 4.554 4.120 -0.002 0.000 0.314 193 V C -0.700 175.340 176.094 -0.091 0.000 1.073 193 V CA -1.444 60.821 62.300 -0.059 0.000 0.956 193 V CB 1.937 33.723 31.823 -0.062 0.000 1.023 193 V HN -0.161 nan 8.190 nan 0.000 0.435 194 K N 2.048 122.389 120.400 -0.098 0.000 2.270 194 K HA 0.747 5.066 4.320 -0.002 0.000 0.276 194 K C -0.120 176.255 176.600 -0.374 0.000 1.023 194 K CA 0.268 56.409 56.287 -0.243 0.000 0.955 194 K CB 1.523 33.916 32.500 -0.179 0.000 0.975 194 K HN 1.202 nan 8.250 nan 0.000 0.471 195 A N 2.910 125.396 122.820 -0.558 0.000 2.398 195 A HA 0.565 4.884 4.320 -0.002 0.000 0.301 195 A C -0.844 176.433 177.584 -0.512 0.000 1.041 195 A CA -0.599 51.200 52.037 -0.397 0.000 0.711 195 A CB 0.625 19.511 19.000 -0.189 0.000 1.240 195 A HN 0.721 nan 8.150 nan 0.000 0.420 196 Y N 1.177 121.462 120.300 -0.024 0.000 2.638 196 Y HA 0.625 5.174 4.550 -0.002 0.000 0.275 196 Y C 1.061 176.942 175.900 -0.032 0.000 1.122 196 Y CA 0.676 58.763 58.100 -0.021 0.000 1.266 196 Y CB 0.733 39.182 38.460 -0.020 0.000 1.317 196 Y HN 0.985 nan 8.280 nan 0.000 0.501 197 A N -0.126 122.754 122.820 0.100 0.000 2.586 197 A HA 0.662 4.981 4.320 -0.002 0.000 0.291 197 A C -1.527 176.064 177.584 0.012 0.000 1.062 197 A CA -0.290 51.767 52.037 0.033 0.000 0.666 197 A CB 0.566 19.556 19.000 -0.017 0.000 1.281 197 A HN 0.180 nan 8.150 nan 0.000 0.421 198 V N -1.932 117.989 119.914 0.013 0.000 3.019 198 V HA 0.892 5.011 4.120 -0.002 0.000 0.317 198 V C 0.552 176.681 176.094 0.057 0.000 1.094 198 V CA 0.226 62.543 62.300 0.029 0.000 1.000 198 V CB 1.478 33.319 31.823 0.031 0.000 1.060 198 V HN 1.596 nan 8.190 nan 0.000 0.443 199 T N -1.937 112.676 114.554 0.099 0.000 3.134 199 T HA 0.282 4.631 4.350 -0.002 0.000 0.260 199 T C 0.667 175.463 174.700 0.160 0.000 1.027 199 T CA 0.397 62.608 62.100 0.186 0.000 0.913 199 T CB -0.674 68.334 68.868 0.233 0.000 1.046 199 T HN 1.163 nan 8.240 nan 0.000 0.553 200 S N 0.775 116.542 115.700 0.111 0.000 2.645 200 S HA 0.520 4.989 4.470 -0.002 0.000 0.266 200 S C 1.163 175.822 174.600 0.098 0.000 1.258 200 S CA -0.913 57.345 58.200 0.098 0.000 0.990 200 S CB 0.793 64.035 63.200 0.071 0.000 0.967 200 S HN 0.196 nan 8.310 nan 0.000 0.556 201 L N -0.608 120.667 121.223 0.086 0.000 2.109 201 L HA 0.177 4.516 4.340 -0.002 0.000 0.207 201 L C 0.822 177.730 176.870 0.063 0.000 1.086 201 L CA 1.165 56.051 54.840 0.078 0.000 0.760 201 L CB -0.283 41.816 42.059 0.066 0.000 0.910 201 L HN 0.491 nan 8.230 nan 0.000 0.437 202 K N -1.077 119.355 120.400 0.054 0.000 2.350 202 K HA 0.417 4.736 4.320 -0.002 0.000 0.241 202 K C -0.484 176.139 176.600 0.039 0.000 0.994 202 K CA -0.721 55.592 56.287 0.042 0.000 0.839 202 K CB 1.189 33.709 32.500 0.034 0.000 1.244 202 K HN -0.153 nan 8.250 nan 0.000 0.443 203 R N 0.293 120.811 120.500 0.031 0.000 2.698 203 R HA 0.097 4.436 4.340 -0.002 0.000 0.266 203 R C -0.405 175.907 176.300 0.020 0.000 1.026 203 R CA -0.251 55.864 56.100 0.025 0.000 1.102 203 R CB 0.226 30.537 30.300 0.018 0.000 0.978 203 R HN 0.203 nan 8.270 nan 0.000 0.436 204 V N 5.772 125.696 119.914 0.016 0.000 2.439 204 V HA 0.032 4.151 4.120 -0.002 0.000 0.271 204 V C -1.388 174.706 176.094 0.002 0.000 1.040 204 V CA -1.079 61.227 62.300 0.010 0.000 1.002 204 V CB 1.177 33.004 31.823 0.006 0.000 1.000 204 V HN 0.706 nan 8.190 nan 0.000 0.477 205 P HA -0.094 nan 4.420 nan 0.000 0.220 205 P C 1.519 178.813 177.300 -0.010 0.000 1.148 205 P CA 1.195 64.293 63.100 -0.004 0.000 0.803 205 P CB 0.017 31.715 31.700 -0.004 0.000 0.782 206 T N -3.678 110.868 114.554 -0.014 0.000 3.088 206 T HA 0.094 4.443 4.350 -0.002 0.000 0.259 206 T C 0.832 175.520 174.700 -0.021 0.000 1.122 206 T CA 0.482 62.570 62.100 -0.020 0.000 1.095 206 T CB -0.579 68.274 68.868 -0.026 0.000 0.930 206 T HN 0.044 nan 8.240 nan 0.000 0.508 207 L N 1.852 123.064 121.223 -0.017 0.000 2.732 207 L HA 0.344 4.682 4.340 -0.002 0.000 0.246 207 L C -1.804 175.057 176.870 -0.014 0.000 1.407 207 L CA -1.726 53.102 54.840 -0.019 0.000 0.861 207 L CB 1.383 43.429 42.059 -0.022 0.000 1.161 207 L HN -0.059 nan 8.230 nan 0.000 0.510 208 P HA -0.082 nan 4.420 nan 0.000 0.230 208 P C 0.306 177.602 177.300 -0.006 0.000 1.158 208 P CA 0.880 63.977 63.100 -0.006 0.000 0.769 208 P CB 0.430 32.125 31.700 -0.007 0.000 0.807 209 D N -0.365 120.027 120.400 -0.012 0.000 2.340 209 D HA 0.107 4.746 4.640 -0.002 0.000 0.220 209 D C 0.714 177.007 176.300 -0.012 0.000 1.039 209 D CA 0.298 54.290 54.000 -0.013 0.000 0.866 209 D CB 0.040 40.827 40.800 -0.022 0.000 0.913 209 D HN 0.270 nan 8.370 nan 0.000 0.523 210 L N 3.013 124.230 121.223 -0.010 0.000 2.264 210 L HA 0.313 4.652 4.340 -0.002 0.000 0.289 210 L C -2.136 174.742 176.870 0.013 0.000 1.044 210 L CA -1.856 52.983 54.840 -0.002 0.000 0.807 210 L CB 1.243 43.297 42.059 -0.009 0.000 1.192 210 L HN -0.272 nan 8.230 nan 0.000 0.425 211 P HA 0.077 nan 4.420 nan 0.000 0.272 211 P C -0.059 177.262 177.300 0.036 0.000 1.223 211 P CA -0.321 62.798 63.100 0.033 0.000 0.784 211 P CB 0.721 32.447 31.700 0.042 0.000 0.923 215 E N 0.925 121.174 120.200 0.081 0.000 2.347 215 E HA 0.024 4.373 4.350 -0.002 0.000 0.196 215 E C 0.736 177.362 176.600 0.043 0.000 1.008 215 E CA 1.141 57.572 56.400 0.052 0.000 0.852 215 E CB 0.005 29.731 29.700 0.044 0.000 0.783 215 E HN -0.058 nan 8.360 nan 0.000 0.505 216 S N -0.010 115.735 115.700 0.076 0.000 2.631 216 S HA 0.237 4.706 4.470 -0.002 0.000 0.217 216 S C 1.208 175.776 174.600 -0.052 0.000 0.958 216 S CA 0.383 58.627 58.200 0.073 0.000 0.920 216 S CB 0.602 63.908 63.200 0.176 0.000 0.776 216 S HN 0.659 nan 8.310 nan 0.000 0.517 217 G N 0.767 109.520 108.800 -0.079 0.000 2.159 217 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.227 217 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.227 217 G C -0.225 174.476 174.900 -0.331 0.000 0.986 217 G CA -0.545 44.422 45.100 -0.221 0.000 0.651 217 G HN 0.529 nan 8.290 nan 0.000 0.523 218 Y N 2.109 122.426 120.300 0.029 0.000 2.802 218 Y HA 0.420 4.968 4.550 -0.002 0.000 0.330 218 Y C 1.093 177.074 175.900 0.134 0.000 1.193 218 Y CA -0.466 57.683 58.100 0.081 0.000 1.427 218 Y CB 0.276 38.758 38.460 0.037 0.000 1.357 218 Y HN 0.362 nan 8.280 nan 0.000 0.501 219 K N 0.007 120.507 120.400 0.166 0.000 2.447 219 K HA 0.393 4.712 4.320 -0.002 0.000 0.281 219 K C 1.110 177.807 176.600 0.162 0.000 1.031 219 K CA 0.532 56.898 56.287 0.132 0.000 1.019 219 K CB 0.379 32.921 32.500 0.069 0.000 0.918 219 K HN 0.736 nan 8.250 nan 0.000 0.476 220 G N 2.832 111.721 108.800 0.149 0.000 2.162 220 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 220 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 220 G C -0.257 174.735 174.900 0.154 0.000 0.976 220 G CA 0.069 45.243 45.100 0.123 0.000 0.655 220 G HN 0.730 nan 8.290 nan 0.000 0.533 221 F N 2.241 122.252 119.950 0.103 0.000 2.600 221 F HA 0.498 5.024 4.527 -0.002 0.000 0.345 221 F C 0.521 176.369 175.800 0.081 0.000 1.271 221 F CA -0.004 58.051 58.000 0.092 0.000 1.138 221 F CB 0.153 39.210 39.000 0.096 0.000 1.449 221 F HN 0.217 nan 8.300 nan 0.000 0.645 222 E N 3.347 123.617 120.200 0.118 0.000 2.246 222 E HA 0.524 4.873 4.350 -0.002 0.000 0.266 222 E C -1.361 175.309 176.600 0.116 0.000 0.880 222 E CA -0.800 55.692 56.400 0.154 0.000 0.762 222 E CB 2.543 32.320 29.700 0.129 0.000 1.180 222 E HN 0.182 nan 8.360 nan 0.000 0.416 223 V N 1.828 121.826 119.914 0.139 0.000 2.567 223 V HA 0.658 4.776 4.120 -0.002 0.000 0.298 223 V C -0.040 176.133 176.094 0.132 0.000 1.047 223 V CA -0.892 61.484 62.300 0.126 0.000 0.880 223 V CB 1.934 33.768 31.823 0.018 0.000 1.009 223 V HN 0.750 nan 8.190 nan 0.000 0.429 224 G N 4.821 113.732 108.800 0.186 0.000 2.487 224 G HA2 0.645 4.604 3.960 -0.002 0.000 0.314 224 G HA3 0.645 4.604 3.960 -0.002 0.000 0.314 224 G C -0.610 174.401 174.900 0.185 0.000 1.267 224 G CA -0.509 44.698 45.100 0.179 0.000 0.937 224 G HN 0.493 nan 8.290 nan 0.000 0.481 225 I N 4.597 125.218 120.570 0.085 0.000 2.241 225 I HA 0.145 4.314 4.170 -0.002 0.000 0.294 225 I C 0.702 176.901 176.117 0.138 0.000 1.145 225 I CA -1.314 59.956 61.300 -0.050 0.000 1.261 225 I CB -0.485 37.411 38.000 -0.173 0.000 1.475 225 I HN 0.540 nan 8.210 nan 0.000 0.533 226 W N 5.552 126.969 121.300 0.195 0.000 2.158 226 W HA 0.302 4.961 4.660 -0.002 0.000 0.339 226 W C -1.015 175.664 176.519 0.266 0.000 1.294 226 W CA -0.339 57.146 57.345 0.235 0.000 1.231 226 W CB -0.151 29.412 29.460 0.172 0.000 1.143 226 W HN 0.418 nan 8.180 nan 0.000 0.571 227 H N 0.392 119.697 119.070 0.393 0.000 2.572 227 H HA 0.624 5.179 4.556 -0.002 0.000 0.359 227 H C 0.441 175.933 175.328 0.273 0.000 1.134 227 H CA -0.054 56.163 56.048 0.283 0.000 1.187 227 H CB 1.822 31.701 29.762 0.195 0.000 1.597 227 H HN 0.658 nan 8.280 nan 0.000 0.524 231 A N 2.214 125.244 122.820 0.351 0.000 2.322 231 A HA 0.963 5.281 4.320 -0.002 0.000 0.327 231 A C -2.648 175.172 177.584 0.394 0.000 1.134 231 A CA -1.620 50.586 52.037 0.283 0.000 0.831 231 A CB 1.215 20.282 19.000 0.112 0.000 1.288 231 A HN 0.072 nan 8.150 nan 0.000 0.472 232 P HA 0.096 nan 4.420 nan 0.000 0.269 232 P C -0.543 176.791 177.300 0.056 0.000 1.215 232 P CA -0.249 62.909 63.100 0.097 0.000 0.780 232 P CB 0.373 32.089 31.700 0.027 0.000 0.898 233 K N 1.812 122.193 120.400 -0.032 0.000 2.511 233 K HA 0.129 4.448 4.320 -0.002 0.000 0.280 233 K C 1.067 177.667 176.600 -0.000 0.000 1.008 233 K CA 1.159 57.447 56.287 0.001 0.000 1.050 233 K CB -0.856 31.622 32.500 -0.037 0.000 0.889 233 K HN 0.782 nan 8.250 nan 0.000 0.484 234 G N 2.454 111.262 108.800 0.013 0.000 2.175 234 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 234 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 234 G C 0.110 175.003 174.900 -0.010 0.000 0.982 234 G CA 0.227 45.327 45.100 0.001 0.000 0.641 234 G HN 0.684 nan 8.290 nan 0.000 0.527 235 T N 3.555 118.102 114.554 -0.012 0.000 2.902 235 T HA 0.419 4.768 4.350 -0.002 0.000 0.301 235 T C -1.756 172.904 174.700 -0.067 0.000 1.012 235 T CA 0.072 62.142 62.100 -0.051 0.000 1.151 235 T CB 1.134 69.968 68.868 -0.055 0.000 0.946 235 T HN 0.179 nan 8.240 nan 0.000 0.542 236 P HA 0.098 nan 4.420 nan 0.000 0.267 236 P C 0.915 178.161 177.300 -0.090 0.000 1.200 236 P CA -0.388 62.665 63.100 -0.079 0.000 0.772 236 P CB 0.634 32.283 31.700 -0.084 0.000 0.855 237 K N 4.140 124.507 120.400 -0.056 0.000 2.044 237 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 237 K C -0.943 175.619 176.600 -0.064 0.000 1.049 237 K CA 2.074 58.331 56.287 -0.049 0.000 0.927 237 K CB -1.429 31.054 32.500 -0.028 0.000 0.713 237 K HN 0.366 nan 8.250 nan 0.000 0.443 238 P HA -0.111 nan 4.420 nan 0.000 0.218 238 P C 1.326 178.565 177.300 -0.102 0.000 1.149 238 P CA 0.850 63.917 63.100 -0.054 0.000 0.817 238 P CB 0.116 31.798 31.700 -0.030 0.000 0.785 239 V N -0.577 119.208 119.914 -0.214 0.000 2.323 239 V HA -0.171 3.948 4.120 -0.002 0.000 0.244 239 V C 2.478 178.376 176.094 -0.325 0.000 1.041 239 V CA 1.540 63.553 62.300 -0.478 0.000 1.025 239 V CB -1.192 30.208 31.823 -0.705 0.000 0.656 239 V HN -0.054 nan 8.190 nan 0.000 0.451 240 V N 0.476 120.270 119.914 -0.201 0.000 2.282 240 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 240 V C 2.320 178.370 176.094 -0.074 0.000 1.057 240 V CA 2.378 64.610 62.300 -0.113 0.000 1.032 240 V CB -0.761 31.021 31.823 -0.068 0.000 0.645 240 V HN 0.559 nan 8.190 nan 0.000 0.447 241 D N -0.318 120.045 120.400 -0.061 0.000 2.117 241 D HA -0.180 4.458 4.640 -0.002 0.000 0.197 241 D C 2.174 178.466 176.300 -0.013 0.000 0.987 241 D CA 1.430 55.410 54.000 -0.032 0.000 0.829 241 D CB -0.229 40.557 40.800 -0.024 0.000 0.961 241 D HN 0.347 nan 8.370 nan 0.000 0.460 242 K N 0.693 121.096 120.400 0.004 0.000 2.057 242 K HA -0.017 4.302 4.320 -0.002 0.000 0.206 242 K C 2.119 178.761 176.600 0.069 0.000 1.050 242 K CA 0.706 57.033 56.287 0.067 0.000 0.935 242 K CB -0.472 32.140 32.500 0.186 0.000 0.715 242 K HN 0.105 nan 8.250 nan 0.000 0.439 243 L N -0.206 121.047 121.223 0.051 0.000 2.046 243 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 243 L C 2.224 179.087 176.870 -0.011 0.000 1.077 243 L CA 0.899 55.761 54.840 0.036 0.000 0.747 243 L CB -0.404 41.658 42.059 0.006 0.000 0.896 243 L HN -0.001 nan 8.230 nan 0.000 0.432 244 V N -0.140 119.758 119.914 -0.028 0.000 2.295 244 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 244 V C 2.553 178.626 176.094 -0.035 0.000 1.049 244 V CA 1.908 64.183 62.300 -0.043 0.000 1.024 244 V CB -0.452 31.344 31.823 -0.045 0.000 0.648 244 V HN 0.346 nan 8.190 nan 0.000 0.447 245 K N 0.490 120.878 120.400 -0.020 0.000 2.097 245 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 245 K C 2.309 178.895 176.600 -0.023 0.000 1.049 245 K CA 1.788 58.065 56.287 -0.017 0.000 0.933 245 K CB -0.475 32.022 32.500 -0.005 0.000 0.717 245 K HN 0.459 nan 8.250 nan 0.000 0.442 246 S N 0.523 116.213 115.700 -0.017 0.000 2.368 246 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 246 S C 1.636 176.199 174.600 -0.060 0.000 1.029 246 S CA 1.035 59.218 58.200 -0.028 0.000 0.988 246 S CB -0.370 62.825 63.200 -0.009 0.000 0.838 246 S HN 0.286 nan 8.310 nan 0.000 0.462 247 L N 2.066 123.250 121.223 -0.065 0.000 2.012 247 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 247 L C 2.248 179.056 176.870 -0.103 0.000 1.073 247 L CA 1.823 56.603 54.840 -0.100 0.000 0.748 247 L CB -0.839 41.165 42.059 -0.092 0.000 0.891 247 L HN 0.271 nan 8.230 nan 0.000 0.431 248 Q N -0.777 118.981 119.800 -0.070 0.000 2.096 248 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 248 Q C 2.245 178.214 176.000 -0.052 0.000 0.982 248 Q CA 1.764 57.535 55.803 -0.054 0.000 0.850 248 Q CB -0.386 28.329 28.738 -0.038 0.000 0.901 248 Q HN 0.718 nan 8.270 nan 0.000 0.422 249 A N 0.690 123.478 122.820 -0.053 0.000 1.930 249 A HA -0.094 4.224 4.320 -0.002 0.000 0.217 249 A C 2.268 179.808 177.584 -0.073 0.000 1.175 249 A CA 1.548 53.557 52.037 -0.046 0.000 0.627 249 A CB -1.084 17.894 19.000 -0.038 0.000 0.815 249 A HN 0.489 nan 8.150 nan 0.000 0.443 250 G N -0.145 108.575 108.800 -0.133 0.000 2.418 250 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 250 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 250 G C 1.496 176.200 174.900 -0.327 0.000 1.158 250 G CA 1.043 45.992 45.100 -0.252 0.000 0.771 250 G HN 0.440 nan 8.290 nan 0.000 0.545 251 L N 0.387 121.482 121.223 -0.213 0.000 2.240 251 L HA 0.108 4.447 4.340 -0.002 0.000 0.211 251 L C 3.053 179.980 176.870 0.094 0.000 1.106 251 L CA 0.768 55.584 54.840 -0.039 0.000 0.793 251 L CB -0.238 41.822 42.059 0.002 0.000 0.927 251 L HN 0.297 nan 8.230 nan 0.000 0.446 252 A N -0.764 122.074 122.820 0.031 0.000 2.238 252 A HA -0.079 4.240 4.320 -0.002 0.000 0.208 252 A C 0.489 178.108 177.584 0.058 0.000 1.177 252 A CA 0.015 52.078 52.037 0.044 0.000 0.804 252 A CB -0.588 18.421 19.000 0.015 0.000 0.823 252 A HN 0.328 nan 8.150 nan 0.000 0.482 253 D N -0.459 119.989 120.400 0.080 0.000 2.312 253 D HA 0.317 4.955 4.640 -0.002 0.000 0.252 253 D C -1.609 174.762 176.300 0.120 0.000 1.150 253 D CA -1.759 52.293 54.000 0.087 0.000 0.870 253 D CB 1.231 42.080 40.800 0.081 0.000 1.153 253 D HN -0.043 nan 8.370 nan 0.000 0.457 254 P HA -0.192 nan 4.420 nan 0.000 0.216 254 P C 1.038 178.373 177.300 0.058 0.000 1.153 254 P CA 1.272 64.406 63.100 0.056 0.000 0.858 254 P CB 0.149 31.870 31.700 0.035 0.000 0.789 255 K N -1.283 119.160 120.400 0.072 0.000 2.057 255 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 255 K C 2.046 178.694 176.600 0.079 0.000 1.050 255 K CA 1.153 57.477 56.287 0.062 0.000 0.935 255 K CB -0.692 31.846 32.500 0.063 0.000 0.715 255 K HN -0.051 nan 8.250 nan 0.000 0.439 256 F N 2.323 122.270 119.950 -0.006 0.000 2.095 256 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 256 F C 2.268 178.062 175.800 -0.010 0.000 1.104 256 F CA 1.710 59.706 58.000 -0.008 0.000 1.232 256 F CB -0.221 38.775 39.000 -0.008 0.000 0.987 256 F HN 0.138 nan 8.300 nan 0.000 0.475 257 Q N -0.283 119.502 119.800 -0.024 0.000 2.124 257 Q HA -0.251 4.087 4.340 -0.002 0.000 0.202 257 Q C 2.126 178.038 176.000 -0.146 0.000 0.977 257 Q CA 1.786 57.520 55.803 -0.114 0.000 0.850 257 Q CB -0.394 28.355 28.738 0.017 0.000 0.901 257 Q HN 0.465 nan 8.270 nan 0.000 0.429 258 E N 1.143 121.290 120.200 -0.089 0.000 2.077 258 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 258 E C 0.911 177.442 176.600 -0.116 0.000 0.989 258 E CA 0.821 57.174 56.400 -0.078 0.000 0.800 258 E CB -0.007 29.669 29.700 -0.039 0.000 0.746 258 E HN -0.003 nan 8.360 nan 0.000 0.452 262 Q N 0.920 120.669 119.800 -0.084 0.000 2.170 262 Q HA 0.023 4.362 4.340 -0.002 0.000 0.203 262 Q C 1.450 177.411 176.000 -0.065 0.000 0.976 262 Q CA 1.473 57.236 55.803 -0.065 0.000 0.858 262 Q CB 0.146 28.846 28.738 -0.062 0.000 0.907 262 Q HN 0.368 nan 8.270 nan 0.000 0.433 263 L N -0.990 120.183 121.223 -0.082 0.000 2.611 263 L HA 0.192 4.531 4.340 -0.002 0.000 0.229 263 L C 0.992 177.823 176.870 -0.065 0.000 1.137 263 L CA 0.273 55.068 54.840 -0.075 0.000 0.901 263 L CB 0.132 42.136 42.059 -0.091 0.000 1.098 263 L HN 0.406 nan 8.230 nan 0.000 0.456 264 G N 0.380 109.144 108.800 -0.060 0.000 2.162 264 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.260 264 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.260 264 G C 0.381 175.259 174.900 -0.038 0.000 0.976 264 G CA 0.148 45.224 45.100 -0.041 0.000 0.655 264 G HN 0.493 nan 8.290 nan 0.000 0.533 265 A N 0.039 122.821 122.820 -0.064 0.000 2.363 265 A HA 0.638 4.957 4.320 -0.002 0.000 0.270 265 A C 0.436 177.995 177.584 -0.041 0.000 1.121 265 A CA 0.379 52.382 52.037 -0.056 0.000 0.800 265 A CB 0.545 19.482 19.000 -0.104 0.000 1.052 265 A HN 0.647 nan 8.150 nan 0.000 0.493 266 E N 2.604 122.805 120.200 0.003 0.000 2.229 266 E HA 0.405 4.754 4.350 -0.002 0.000 0.283 266 E C -1.061 175.562 176.600 0.038 0.000 1.030 266 E CA -0.479 55.932 56.400 0.020 0.000 0.836 266 E CB 0.820 30.546 29.700 0.044 0.000 1.068 266 E HN 0.392 nan 8.360 nan 0.000 0.401 267 V N 6.633 126.570 119.914 0.038 0.000 2.488 267 V HA 0.065 4.184 4.120 -0.002 0.000 0.277 267 V C 0.669 176.815 176.094 0.086 0.000 1.046 267 V CA -0.243 62.113 62.300 0.092 0.000 0.986 267 V CB 0.921 32.818 31.823 0.122 0.000 0.989 267 V HN 0.700 nan 8.190 nan 0.000 0.475 268 L N 5.074 126.355 121.223 0.095 0.000 2.796 268 L HA 0.135 4.473 4.340 -0.002 0.000 0.235 268 L C 1.671 178.566 176.870 0.041 0.000 1.344 268 L CA -0.098 54.779 54.840 0.062 0.000 1.245 268 L CB -0.604 41.493 42.059 0.064 0.000 1.556 268 L HN 0.775 nan 8.230 nan 0.000 0.423 269 T N -0.893 113.689 114.554 0.046 0.000 2.720 269 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 269 T C 1.621 176.326 174.700 0.008 0.000 1.037 269 T CA 1.679 63.800 62.100 0.034 0.000 1.144 269 T CB -0.103 68.789 68.868 0.041 0.000 0.864 269 T HN 0.359 nan 8.240 nan 0.000 0.444 270 N N 0.617 119.319 118.700 0.004 0.000 2.322 270 N HA 0.033 4.772 4.740 -0.002 0.000 0.194 270 N C 0.536 176.033 175.510 -0.021 0.000 1.126 270 N CA 0.195 53.240 53.050 -0.008 0.000 0.845 270 N CB 0.205 38.689 38.487 -0.006 0.000 0.976 270 N HN 0.258 nan 8.380 nan 0.000 0.475 271 E N -0.944 119.242 120.200 -0.024 0.000 2.624 271 E HA 0.360 4.709 4.350 -0.002 0.000 0.210 271 E C -0.334 176.227 176.600 -0.065 0.000 0.997 271 E CA -0.139 56.234 56.400 -0.046 0.000 0.999 271 E CB 0.764 30.438 29.700 -0.044 0.000 1.040 271 E HN 0.244 nan 8.360 nan 0.000 0.469 272 A N 1.980 124.766 122.820 -0.056 0.000 3.118 272 A HA 0.357 4.676 4.320 -0.002 0.000 0.256 272 A C -0.262 177.272 177.584 -0.083 0.000 1.667 272 A CA -0.449 51.543 52.037 -0.076 0.000 1.338 272 A CB -1.230 17.733 19.000 -0.062 0.000 1.127 272 A HN 0.315 nan 8.150 nan 0.000 0.634 273 N N -1.805 116.838 118.700 -0.095 0.000 2.416 273 N HA 0.562 5.301 4.740 -0.002 0.000 0.276 273 N C -2.868 172.577 175.510 -0.108 0.000 1.261 273 N CA -1.848 51.150 53.050 -0.087 0.000 0.790 273 N CB 1.224 39.674 38.487 -0.062 0.000 1.554 273 N HN -0.186 nan 8.380 nan 0.000 0.481 274 P HA -0.120 nan 4.420 nan 0.000 0.215 274 P C 0.456 177.711 177.300 -0.075 0.000 1.153 274 P CA 1.415 64.461 63.100 -0.090 0.000 0.853 274 P CB 0.236 31.907 31.700 -0.048 0.000 0.788 275 E N -0.348 119.816 120.200 -0.059 0.000 2.077 275 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 275 E C 2.144 178.702 176.600 -0.070 0.000 0.989 275 E CA 1.546 57.916 56.400 -0.049 0.000 0.800 275 E CB -1.186 28.491 29.700 -0.040 0.000 0.746 275 E HN 0.138 nan 8.360 nan 0.000 0.452 276 A N 0.625 123.391 122.820 -0.090 0.000 1.902 276 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 276 A C 2.152 179.638 177.584 -0.163 0.000 1.181 276 A CA 1.274 53.243 52.037 -0.113 0.000 0.623 276 A CB -0.650 18.286 19.000 -0.107 0.000 0.818 276 A HN 0.264 nan 8.150 nan 0.000 0.443 277 L N -0.116 120.991 121.223 -0.192 0.000 2.017 277 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 277 L C 2.537 179.312 176.870 -0.157 0.000 1.073 277 L CA 2.668 57.347 54.840 -0.268 0.000 0.745 277 L CB -0.865 40.950 42.059 -0.407 0.000 0.894 277 L HN 0.617 nan 8.230 nan 0.000 0.432 278 Q N -0.749 119.013 119.800 -0.063 0.000 2.061 278 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 278 Q C 2.103 178.119 176.000 0.026 0.000 0.984 278 Q CA 2.154 57.987 55.803 0.051 0.000 0.846 278 Q CB -0.246 28.525 28.738 0.055 0.000 0.902 278 Q HN 0.651 nan 8.270 nan 0.000 0.421 279 A N 0.722 123.517 122.820 -0.043 0.000 1.902 279 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 279 A C 2.012 179.541 177.584 -0.091 0.000 1.181 279 A CA 1.831 53.832 52.037 -0.060 0.000 0.623 279 A CB -0.518 18.438 19.000 -0.075 0.000 0.818 279 A HN 0.307 nan 8.150 nan 0.000 0.443 280 K N -0.016 120.271 120.400 -0.188 0.000 2.026 280 K HA -0.077 4.242 4.320 -0.002 0.000 0.208 280 K C 1.693 178.167 176.600 -0.210 0.000 1.048 280 K CA 1.962 58.037 56.287 -0.353 0.000 0.929 280 K CB -0.792 31.277 32.500 -0.718 0.000 0.713 280 K HN 0.184 nan 8.250 nan 0.000 0.439 281 V N 1.396 121.289 119.914 -0.035 0.000 2.343 281 V HA -0.233 3.885 4.120 -0.002 0.000 0.247 281 V C 2.473 178.812 176.094 0.409 0.000 1.051 281 V CA 2.183 64.686 62.300 0.339 0.000 1.036 281 V CB -0.544 31.618 31.823 0.565 0.000 0.654 281 V HN 0.457 nan 8.190 nan 0.000 0.451 282 K N -0.324 120.233 120.400 0.263 0.000 2.097 282 K HA -0.247 4.072 4.320 -0.002 0.000 0.206 282 K C 2.301 178.966 176.600 0.108 0.000 1.049 282 K CA 1.578 57.953 56.287 0.148 0.000 0.933 282 K CB -0.141 32.338 32.500 -0.036 0.000 0.717 282 K HN 0.409 nan 8.250 nan 0.000 0.442 283 Q N 0.294 120.128 119.800 0.056 0.000 2.137 283 Q HA -0.115 4.224 4.340 -0.002 0.000 0.198 283 Q C 1.902 177.915 176.000 0.021 0.000 0.960 283 Q CA 1.310 57.117 55.803 0.006 0.000 0.847 283 Q CB 0.213 28.922 28.738 -0.049 0.000 0.915 283 Q HN 0.422 nan 8.270 nan 0.000 0.448 284 Q N -0.280 119.589 119.800 0.114 0.000 2.137 284 Q HA -0.041 4.298 4.340 -0.002 0.000 0.198 284 Q C 2.309 178.442 176.000 0.222 0.000 0.960 284 Q CA 0.940 56.833 55.803 0.149 0.000 0.847 284 Q CB -0.079 28.980 28.738 0.536 0.000 0.915 284 Q HN 0.214 nan 8.270 nan 0.000 0.448 285 V N 1.942 122.078 119.914 0.371 0.000 2.252 285 V HA -0.227 3.892 4.120 -0.002 0.000 0.249 285 V C -0.699 175.551 176.094 0.260 0.000 1.056 285 V CA 2.249 64.774 62.300 0.375 0.000 1.022 285 V CB -1.750 30.294 31.823 0.367 0.000 0.641 285 V HN 0.244 nan 8.190 nan 0.000 0.445 286 P HA -0.168 nan 4.420 nan 0.000 0.218 286 P C 1.727 179.043 177.300 0.027 0.000 1.149 286 P CA 1.373 64.539 63.100 0.111 0.000 0.817 286 P CB -0.045 31.702 31.700 0.079 0.000 0.785 287 Q N -0.983 118.759 119.800 -0.097 0.000 2.030 287 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 287 Q C 1.874 177.731 176.000 -0.237 0.000 0.986 287 Q CA 1.822 57.445 55.803 -0.300 0.000 0.843 287 Q CB -0.573 27.795 28.738 -0.617 0.000 0.904 287 Q HN 0.284 nan 8.270 nan 0.000 0.420 288 W N 0.000 121.369 121.300 0.114 0.000 2.467 288 W HA 0.034 4.693 4.660 -0.002 0.000 0.275 288 W C 2.399 179.020 176.519 0.170 0.000 1.239 288 W CA 0.179 57.580 57.345 0.093 0.000 1.266 288 W CB -0.106 29.495 29.460 0.235 0.000 1.112 288 W HN 0.278 nan 8.180 nan 0.000 0.576 289 A N 0.856 123.897 122.820 0.367 0.000 1.908 289 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 289 A C 1.821 179.526 177.584 0.201 0.000 1.181 289 A CA 2.208 54.418 52.037 0.289 0.000 0.627 289 A CB -0.796 18.323 19.000 0.197 0.000 0.818 289 A HN 0.277 nan 8.150 nan 0.000 0.445 290 E N -0.112 120.157 120.200 0.115 0.000 2.077 290 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 290 E C 1.850 178.474 176.600 0.040 0.000 0.989 290 E CA 1.310 57.745 56.400 0.058 0.000 0.800 290 E CB -0.453 29.252 29.700 0.008 0.000 0.746 290 E HN 0.536 nan 8.360 nan 0.000 0.452 291 L N -0.704 120.524 121.223 0.007 0.000 2.012 291 L HA -0.154 4.184 4.340 -0.002 0.000 0.210 291 L C 1.975 178.772 176.870 -0.122 0.000 1.073 291 L CA 1.547 56.326 54.840 -0.102 0.000 0.748 291 L CB -0.279 41.674 42.059 -0.177 0.000 0.891 291 L HN 0.147 nan 8.230 nan 0.000 0.431 292 F N -0.022 119.999 119.950 0.118 0.000 2.325 292 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 292 F C 2.493 178.325 175.800 0.054 0.000 1.090 292 F CA 1.179 59.225 58.000 0.076 0.000 1.392 292 F CB -0.557 38.494 39.000 0.085 0.000 1.053 292 F HN 0.065 nan 8.300 nan 0.000 0.521 293 K N 0.953 121.478 120.400 0.208 0.000 2.026 293 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 293 K C 2.022 178.675 176.600 0.088 0.000 1.048 293 K CA 1.446 57.809 56.287 0.126 0.000 0.929 293 K CB -0.091 32.467 32.500 0.097 0.000 0.713 293 K HN 0.152 nan 8.250 nan 0.000 0.439 294 K N -0.066 120.374 120.400 0.066 0.000 2.097 294 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 294 K C 1.976 178.606 176.600 0.049 0.000 1.049 294 K CA 1.138 57.451 56.287 0.043 0.000 0.933 294 K CB -0.096 32.416 32.500 0.020 0.000 0.717 294 K HN 0.211 nan 8.250 nan 0.000 0.442 295 A N 0.587 123.448 122.820 0.068 0.000 2.172 295 A HA 0.033 4.352 4.320 -0.002 0.000 0.216 295 A C 1.433 179.069 177.584 0.088 0.000 1.154 295 A CA 1.128 53.215 52.037 0.083 0.000 0.701 295 A CB -0.571 18.509 19.000 0.134 0.000 0.789 295 A HN 0.447 nan 8.150 nan 0.000 0.465 296 G N -1.137 107.714 108.800 0.085 0.000 2.198 296 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.260 296 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.260 296 G C 0.140 175.079 174.900 0.065 0.000 1.025 296 G CA 0.173 45.312 45.100 0.065 0.000 0.769 296 G HN 0.800 nan 8.290 nan 0.000 0.507 297 V N 1.241 121.213 119.914 0.097 0.000 2.493 297 V HA 0.142 4.261 4.120 -0.002 0.000 0.292 297 V C 0.726 176.823 176.094 0.005 0.000 1.016 297 V CA 0.100 62.436 62.300 0.059 0.000 1.097 297 V CB 0.960 32.831 31.823 0.079 0.000 0.947 297 V HN 0.399 nan 8.190 nan 0.000 0.479 298 E N 5.547 125.732 120.200 -0.024 0.000 2.105 298 E HA 0.192 4.541 4.350 -0.002 0.000 0.285 298 E C -0.048 176.494 176.600 -0.095 0.000 1.055 298 E CA -0.414 55.960 56.400 -0.044 0.000 0.843 298 E CB 0.656 30.334 29.700 -0.037 0.000 1.067 298 E HN 0.527 nan 8.360 nan 0.000 0.398 299 K N 2.866 123.206 120.400 -0.100 0.000 2.524 299 K HA -0.093 4.226 4.320 -0.002 0.000 0.279 299 K C 0.799 177.314 176.600 -0.142 0.000 0.993 299 K CA 0.506 56.703 56.287 -0.150 0.000 1.030 299 K CB 0.394 32.837 32.500 -0.096 0.000 0.891 299 K HN 0.546 nan 8.250 nan 0.000 0.488 300 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 300 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 300 Q CA 0.000 55.721 55.803 -0.136 0.000 1.022 300 Q CB 0.000 28.634 28.738 -0.173 0.000 1.108 300 Q HN 0.000 nan 8.270 nan 0.000 0.481