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 3d9s_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKKEVCSVAF LKAVFAEFLA TLIFVFFGLG SALKWPSALP TILQIALAFG DATA SEQUENCE LAIGTLAQAL GPVSGGHINP AITLALLVGN QISLLRAFFY VAAQLVGAIA DATA SEQUENCE GAGILYGVAP LNARGNLAVN ALNNNTTQGQ AMVVELILTF QLALCIFAST DATA SEQUENCE DSRRTSPVGS PALSIGLSVT LGHLVGIYFT GCSMNPARSF GPAVVMNRFS DATA SEQUENCE PAHWVFWVGP IVGAVLAAIL YFYLLFPNSL SLSERVAIIK GTYEP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.535 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 2 K N 2.002 122.361 120.400 -0.068 0.000 2.148 2 K HA 0.157 4.480 4.320 0.005 0.000 0.204 2 K C 1.721 178.267 176.600 -0.091 0.000 1.050 2 K CA 1.211 57.457 56.287 -0.069 0.000 0.942 2 K CB -0.105 32.373 32.500 -0.036 0.000 0.724 2 K HN 0.162 nan 8.250 nan 0.000 0.446 3 K N 1.551 121.905 120.400 -0.077 0.000 2.062 3 K HA -0.098 4.225 4.320 0.005 0.000 0.205 3 K C 2.062 178.597 176.600 -0.109 0.000 1.051 3 K CA 1.379 57.625 56.287 -0.070 0.000 0.941 3 K CB -0.262 32.213 32.500 -0.042 0.000 0.719 3 K HN 0.438 nan 8.250 nan 0.000 0.440 4 E N 1.014 121.122 120.200 -0.153 0.000 2.012 4 E HA -0.153 4.200 4.350 0.005 0.000 0.197 4 E C 1.863 178.169 176.600 -0.490 0.000 1.007 4 E CA 1.409 57.670 56.400 -0.233 0.000 0.816 4 E CB 0.110 29.665 29.700 -0.241 0.000 0.762 4 E HN -0.059 nan 8.360 nan 0.000 0.451 5 V N 0.433 119.912 119.914 -0.725 0.000 2.720 5 V HA -0.217 3.906 4.120 0.005 0.000 0.256 5 V C 1.513 177.362 176.094 -0.410 0.000 1.082 5 V CA 1.107 62.769 62.300 -1.064 0.000 1.101 5 V CB -0.170 31.283 31.823 -0.617 0.000 0.693 5 V HN 0.470 nan 8.190 nan 0.000 0.479 6 C N 0.960 120.124 119.300 -0.225 0.000 2.352 6 C HA 0.419 4.882 4.460 0.005 0.000 0.321 6 C C 1.068 176.039 174.990 -0.031 0.000 1.407 6 C CA -0.858 58.108 59.018 -0.086 0.000 1.783 6 C CB -1.691 26.009 27.740 -0.067 0.000 2.698 6 C HN 0.467 nan 8.230 nan 0.000 0.555 7 S N -0.351 115.357 115.700 0.012 0.000 2.608 7 S HA 0.335 4.808 4.470 0.005 0.000 0.291 7 S C 0.838 175.494 174.600 0.093 0.000 1.146 7 S CA -0.492 57.746 58.200 0.064 0.000 1.043 7 S CB 1.951 65.213 63.200 0.103 0.000 1.037 7 S HN 0.192 nan 8.310 nan 0.000 0.520 8 V N 1.628 121.579 119.914 0.061 0.000 2.667 8 V HA -0.079 4.044 4.120 0.005 0.000 0.252 8 V C 2.206 178.343 176.094 0.071 0.000 1.065 8 V CA 2.151 64.480 62.300 0.048 0.000 1.083 8 V CB -0.946 30.890 31.823 0.021 0.000 0.692 8 V HN 0.995 nan 8.190 nan 0.000 0.468 9 A N -0.545 122.330 122.820 0.092 0.000 1.902 9 A HA -0.207 4.116 4.320 0.005 0.000 0.217 9 A C 2.082 179.752 177.584 0.143 0.000 1.181 9 A CA 2.166 54.266 52.037 0.104 0.000 0.623 9 A CB -0.838 18.226 19.000 0.107 0.000 0.818 9 A HN 0.630 nan 8.150 nan 0.000 0.443 10 F N 0.067 120.033 119.950 0.028 0.000 2.098 10 F HA -0.084 4.445 4.527 0.003 0.000 0.294 10 F C 1.919 177.740 175.800 0.035 0.000 1.107 10 F CA 1.599 59.620 58.000 0.035 0.000 1.234 10 F CB -0.295 38.700 39.000 -0.010 0.000 1.002 10 F HN 0.217 nan 8.300 nan 0.000 0.472 11 L N 0.893 122.212 121.223 0.160 0.000 2.129 11 L HA -0.225 4.118 4.340 0.005 0.000 0.212 11 L C 2.063 178.953 176.870 0.033 0.000 1.087 11 L CA 1.916 56.789 54.840 0.055 0.000 0.757 11 L CB -0.900 41.188 42.059 0.048 0.000 0.896 11 L HN 0.091 nan 8.230 nan 0.000 0.434 12 K N -0.618 119.809 120.400 0.044 0.000 2.062 12 K HA 0.020 4.342 4.320 0.005 0.000 0.205 12 K C 2.115 178.766 176.600 0.085 0.000 1.051 12 K CA 1.107 57.442 56.287 0.080 0.000 0.941 12 K CB -0.321 32.214 32.500 0.059 0.000 0.719 12 K HN 0.482 nan 8.250 nan 0.000 0.440 13 A N 0.911 123.728 122.820 -0.006 0.000 1.933 13 A HA -0.112 4.210 4.320 0.005 0.000 0.218 13 A C 2.290 179.754 177.584 -0.200 0.000 1.175 13 A CA 1.256 53.251 52.037 -0.070 0.000 0.628 13 A CB -0.545 18.442 19.000 -0.022 0.000 0.814 13 A HN 0.099 nan 8.150 nan 0.000 0.444 14 V N -1.441 118.359 119.914 -0.191 0.000 2.379 14 V HA -0.150 3.972 4.120 0.005 0.000 0.245 14 V C 2.188 178.255 176.094 -0.046 0.000 1.044 14 V CA 1.949 64.145 62.300 -0.174 0.000 1.036 14 V CB -0.573 31.146 31.823 -0.173 0.000 0.664 14 V HN 0.670 nan 8.190 nan 0.000 0.453 15 F N 1.438 121.335 119.950 -0.087 0.000 2.186 15 F HA -0.082 4.447 4.527 0.003 0.000 0.299 15 F C 2.202 178.021 175.800 0.031 0.000 1.090 15 F CA 1.501 59.508 58.000 0.011 0.000 1.307 15 F CB -0.536 38.469 39.000 0.009 0.000 1.019 15 F HN 0.108 nan 8.300 nan 0.000 0.489 16 A N 0.354 123.130 122.820 -0.073 0.000 1.940 16 A HA -0.193 4.130 4.320 0.005 0.000 0.219 16 A C 2.174 179.582 177.584 -0.293 0.000 1.176 16 A CA 1.910 53.824 52.037 -0.204 0.000 0.631 16 A CB -0.730 18.206 19.000 -0.106 0.000 0.814 16 A HN 0.493 nan 8.150 nan 0.000 0.446 17 E N -1.059 118.946 120.200 -0.325 0.000 2.072 17 E HA -0.139 4.214 4.350 0.005 0.000 0.190 17 E C 1.788 178.275 176.600 -0.188 0.000 0.982 17 E CA 1.092 57.293 56.400 -0.332 0.000 0.803 17 E CB -0.505 28.854 29.700 -0.568 0.000 0.755 17 E HN 0.709 nan 8.360 nan 0.000 0.453 18 F N 1.985 121.768 119.950 -0.278 0.000 2.046 18 F HA -0.240 4.289 4.527 0.003 0.000 0.297 18 F C 2.250 177.910 175.800 -0.234 0.000 1.123 18 F CA 1.315 59.193 58.000 -0.204 0.000 1.199 18 F CB -0.524 38.368 39.000 -0.180 0.000 0.972 18 F HN 0.014 nan 8.300 nan 0.000 0.474 19 L N 0.647 121.482 121.223 -0.647 0.000 2.131 19 L HA -0.002 4.341 4.340 0.005 0.000 0.210 19 L C 2.342 178.972 176.870 -0.400 0.000 1.092 19 L CA 1.880 56.311 54.840 -0.681 0.000 0.759 19 L CB -1.217 40.421 42.059 -0.701 0.000 0.903 19 L HN 0.265 nan 8.230 nan 0.000 0.435 20 A N -1.618 121.026 122.820 -0.293 0.000 1.872 20 A HA -0.129 4.194 4.320 0.005 0.000 0.214 20 A C 2.218 179.766 177.584 -0.061 0.000 1.187 20 A CA 1.919 53.864 52.037 -0.154 0.000 0.614 20 A CB -1.069 17.842 19.000 -0.147 0.000 0.826 20 A HN 0.466 nan 8.150 nan 0.000 0.442 21 T N 0.427 114.931 114.554 -0.082 0.000 2.867 21 T HA -0.099 4.254 4.350 0.005 0.000 0.268 21 T C 1.848 176.542 174.700 -0.010 0.000 1.057 21 T CA 1.215 63.349 62.100 0.057 0.000 1.136 21 T CB -0.443 68.454 68.868 0.049 0.000 0.874 21 T HN 0.376 nan 8.240 nan 0.000 0.466 22 L N 0.709 121.796 121.223 -0.227 0.000 1.971 22 L HA -0.110 4.233 4.340 0.005 0.000 0.215 22 L C 2.324 179.142 176.870 -0.087 0.000 1.072 22 L CA 1.733 56.419 54.840 -0.258 0.000 0.758 22 L CB -0.347 41.385 42.059 -0.547 0.000 0.889 22 L HN 0.211 nan 8.230 nan 0.000 0.433 23 I N -0.882 119.650 120.570 -0.063 0.000 2.226 23 I HA -0.333 3.840 4.170 0.005 0.000 0.245 23 I C 2.376 178.656 176.117 0.272 0.000 1.100 23 I CA 1.674 63.030 61.300 0.093 0.000 1.374 23 I CB -0.362 37.695 38.000 0.095 0.000 1.057 23 I HN 0.372 nan 8.210 nan 0.000 0.413 24 F N 1.132 121.115 119.950 0.056 0.000 2.134 24 F HA -0.223 4.307 4.527 0.005 0.000 0.299 24 F C 2.307 178.125 175.800 0.030 0.000 1.097 24 F CA 1.499 59.527 58.000 0.048 0.000 1.264 24 F CB -0.051 38.951 39.000 0.003 0.000 1.001 24 F HN -0.240 nan 8.300 nan 0.000 0.479 25 V N 0.304 120.054 119.914 -0.274 0.000 2.379 25 V HA -0.250 3.873 4.120 0.005 0.000 0.245 25 V C 2.061 177.995 176.094 -0.265 0.000 1.044 25 V CA 1.792 63.843 62.300 -0.414 0.000 1.036 25 V CB -0.969 30.734 31.823 -0.200 0.000 0.664 25 V HN 0.501 nan 8.190 nan 0.000 0.453 26 F N 0.642 120.446 119.950 -0.244 0.000 2.043 26 F HA -0.278 4.252 4.527 0.006 0.000 0.297 26 F C 2.053 177.663 175.800 -0.317 0.000 1.118 26 F CA 2.135 59.972 58.000 -0.271 0.000 1.202 26 F CB -0.436 38.374 39.000 -0.316 0.000 0.965 26 F HN 0.137 nan 8.300 nan 0.000 0.482 27 F N 0.350 120.226 119.950 -0.124 0.000 2.163 27 F HA 0.057 4.587 4.527 0.005 0.000 0.297 27 F C 2.617 178.114 175.800 -0.505 0.000 1.094 27 F CA 1.442 59.311 58.000 -0.218 0.000 1.290 27 F CB -1.286 37.669 39.000 -0.075 0.000 1.017 27 F HN 0.047 nan 8.300 nan 0.000 0.483 28 G N 0.065 108.498 108.800 -0.611 0.000 2.414 28 G HA2 -0.160 3.803 3.960 0.005 0.000 0.215 28 G HA3 -0.160 3.803 3.960 0.005 0.000 0.215 28 G C 1.736 176.087 174.900 -0.913 0.000 1.188 28 G CA 0.816 44.983 45.100 -1.555 0.000 0.783 28 G HN 0.279 nan 8.290 nan 0.000 0.537 29 L N 0.849 121.774 121.223 -0.497 0.000 2.027 29 L HA 0.032 4.375 4.340 0.005 0.000 0.206 29 L C 3.200 179.927 176.870 -0.239 0.000 1.074 29 L CA 1.037 55.733 54.840 -0.240 0.000 0.745 29 L CB -0.997 40.931 42.059 -0.219 0.000 0.898 29 L HN 0.308 nan 8.230 nan 0.000 0.433 30 G N 0.165 108.742 108.800 -0.372 0.000 2.475 30 G HA2 -0.318 3.645 3.960 0.005 0.000 0.220 30 G HA3 -0.318 3.645 3.960 0.005 0.000 0.220 30 G C 1.766 176.672 174.900 0.010 0.000 1.125 30 G CA 1.208 46.142 45.100 -0.277 0.000 0.755 30 G HN 0.526 nan 8.290 nan 0.000 0.565 31 S N -0.142 115.522 115.700 -0.060 0.000 2.489 31 S HA 0.448 4.921 4.470 0.005 0.000 0.228 31 S C 2.079 176.745 174.600 0.109 0.000 0.995 31 S CA 1.038 59.255 58.200 0.028 0.000 0.934 31 S CB 0.168 63.334 63.200 -0.057 0.000 0.771 31 S HN 0.565 nan 8.310 nan 0.000 0.522 32 A N 0.733 123.605 122.820 0.086 0.000 2.343 32 A HA 0.530 4.853 4.320 0.005 0.000 0.223 32 A C 0.727 178.324 177.584 0.022 0.000 1.214 32 A CA -0.484 51.610 52.037 0.095 0.000 0.900 32 A CB -0.209 18.882 19.000 0.151 0.000 0.942 32 A HN 0.487 nan 8.150 nan 0.000 0.507 33 L N 0.644 121.839 121.223 -0.047 0.000 2.499 33 L HA 0.040 4.383 4.340 0.005 0.000 0.281 33 L C 0.279 177.009 176.870 -0.234 0.000 1.234 33 L CA -0.157 54.522 54.840 -0.268 0.000 0.839 33 L CB 0.321 41.999 42.059 -0.635 0.000 1.104 33 L HN 0.103 nan 8.230 nan 0.000 0.500 34 K N 2.715 122.962 120.400 -0.254 0.000 2.480 34 K HA 0.059 4.382 4.320 0.005 0.000 0.241 34 K C -0.909 175.602 176.600 -0.148 0.000 1.261 34 K CA -0.026 56.182 56.287 -0.132 0.000 1.193 34 K CB -0.619 31.820 32.500 -0.101 0.000 1.598 34 K HN 0.354 nan 8.250 nan 0.000 0.278 35 W N 3.066 124.334 121.300 -0.053 0.000 2.534 35 W HA -0.034 4.628 4.660 0.005 0.000 0.340 35 W C -1.028 175.469 176.519 -0.038 0.000 1.352 35 W CA -1.375 55.941 57.345 -0.050 0.000 1.305 35 W CB -0.020 29.410 29.460 -0.051 0.000 1.299 35 W HN 0.368 nan 8.180 nan 0.000 0.572 36 P HA -0.231 nan 4.420 nan 0.000 0.214 36 P C 1.512 178.870 177.300 0.096 0.000 1.162 36 P CA 2.386 65.534 63.100 0.080 0.000 0.879 36 P CB -0.062 31.664 31.700 0.044 0.000 0.786 37 S N 0.634 116.410 115.700 0.126 0.000 2.411 37 S HA -0.230 4.243 4.470 0.005 0.000 0.293 37 S C 1.170 175.811 174.600 0.068 0.000 1.146 37 S CA 1.928 60.187 58.200 0.097 0.000 1.337 37 S CB -1.651 61.624 63.200 0.126 0.000 1.258 37 S HN 0.509 nan 8.310 nan 0.000 0.453 38 A N 0.226 123.101 122.820 0.092 0.000 2.402 38 A HA 0.695 5.018 4.320 0.005 0.000 0.291 38 A C -1.065 176.582 177.584 0.103 0.000 1.051 38 A CA -0.652 51.421 52.037 0.060 0.000 0.716 38 A CB 0.958 19.963 19.000 0.009 0.000 1.223 38 A HN 0.284 nan 8.150 nan 0.000 0.425 39 L N 3.824 125.095 121.223 0.079 0.000 2.281 39 L HA 0.418 4.761 4.340 0.005 0.000 0.285 39 L C -1.990 174.925 176.870 0.076 0.000 1.074 39 L CA -1.483 53.411 54.840 0.091 0.000 0.817 39 L CB 1.214 43.306 42.059 0.055 0.000 1.168 39 L HN 0.469 nan 8.230 nan 0.000 0.434 40 P HA 0.074 nan 4.420 nan 0.000 0.266 40 P C -0.404 176.921 177.300 0.042 0.000 1.195 40 P CA -0.307 62.838 63.100 0.075 0.000 0.768 40 P CB 0.478 32.243 31.700 0.108 0.000 0.838 41 T N -0.233 114.338 114.554 0.028 0.000 2.881 41 T HA 0.265 4.618 4.350 0.005 0.000 0.278 41 T C 1.420 176.121 174.700 0.001 0.000 0.982 41 T CA -0.708 61.402 62.100 0.016 0.000 0.989 41 T CB 0.400 69.279 68.868 0.018 0.000 1.058 41 T HN 0.024 nan 8.240 nan 0.000 0.529 42 I N 0.815 121.375 120.570 -0.017 0.000 2.163 42 I HA -0.087 4.086 4.170 0.005 0.000 0.243 42 I C 2.344 178.449 176.117 -0.020 0.000 1.085 42 I CA 1.220 62.484 61.300 -0.060 0.000 1.347 42 I CB -1.572 36.371 38.000 -0.094 0.000 1.044 42 I HN 0.588 nan 8.210 nan 0.000 0.408 43 L N 0.727 121.952 121.223 0.005 0.000 2.093 43 L HA -0.200 4.143 4.340 0.005 0.000 0.208 43 L C 2.579 179.454 176.870 0.009 0.000 1.085 43 L CA 1.757 56.604 54.840 0.013 0.000 0.755 43 L CB -1.077 40.992 42.059 0.018 0.000 0.904 43 L HN 0.351 nan 8.230 nan 0.000 0.435 44 Q N -0.494 119.312 119.800 0.010 0.000 2.020 44 Q HA -0.219 4.124 4.340 0.005 0.000 0.202 44 Q C 2.279 178.292 176.000 0.020 0.000 0.982 44 Q CA 2.435 58.244 55.803 0.009 0.000 0.838 44 Q CB -0.208 28.536 28.738 0.010 0.000 0.899 44 Q HN 0.617 nan 8.270 nan 0.000 0.423 45 I N 0.794 121.388 120.570 0.040 0.000 2.127 45 I HA -0.290 3.883 4.170 0.005 0.000 0.241 45 I C 2.535 178.706 176.117 0.090 0.000 1.075 45 I CA 1.096 62.453 61.300 0.095 0.000 1.334 45 I CB -0.564 37.493 38.000 0.096 0.000 1.040 45 I HN 0.313 nan 8.210 nan 0.000 0.405 46 A N 0.703 123.525 122.820 0.003 0.000 1.940 46 A HA -0.171 4.152 4.320 0.005 0.000 0.219 46 A C 2.292 179.861 177.584 -0.026 0.000 1.176 46 A CA 1.549 53.554 52.037 -0.052 0.000 0.631 46 A CB -0.791 18.227 19.000 0.029 0.000 0.814 46 A HN 0.413 nan 8.150 nan 0.000 0.446 47 L N -1.207 120.015 121.223 -0.001 0.000 2.240 47 L HA -0.055 4.288 4.340 0.005 0.000 0.211 47 L C 2.996 179.856 176.870 -0.017 0.000 1.106 47 L CA 0.672 55.508 54.840 -0.007 0.000 0.793 47 L CB -0.337 41.715 42.059 -0.012 0.000 0.927 47 L HN 0.431 nan 8.230 nan 0.000 0.446 48 A N -0.052 122.762 122.820 -0.009 0.000 1.877 48 A HA -0.212 4.111 4.320 0.005 0.000 0.216 48 A C 2.006 179.552 177.584 -0.064 0.000 1.186 48 A CA 1.501 53.508 52.037 -0.051 0.000 0.620 48 A CB -0.781 18.183 19.000 -0.059 0.000 0.822 48 A HN 0.286 nan 8.150 nan 0.000 0.443 49 F N 0.363 120.215 119.950 -0.163 0.000 2.134 49 F HA -0.018 4.512 4.527 0.005 0.000 0.299 49 F C 2.662 178.463 175.800 0.001 0.000 1.097 49 F CA 1.260 59.210 58.000 -0.083 0.000 1.264 49 F CB -0.781 37.965 39.000 -0.423 0.000 1.001 49 F HN 0.285 nan 8.300 nan 0.000 0.479 50 G N -0.167 108.693 108.800 0.101 0.000 2.422 50 G HA2 -0.184 3.779 3.960 0.005 0.000 0.218 50 G HA3 -0.184 3.779 3.960 0.005 0.000 0.218 50 G C 1.700 176.593 174.900 -0.013 0.000 1.146 50 G CA 0.684 45.809 45.100 0.043 0.000 0.769 50 G HN 0.316 nan 8.290 nan 0.000 0.547 51 L N 0.435 121.635 121.223 -0.039 0.000 2.240 51 L HA 0.078 4.421 4.340 0.005 0.000 0.211 51 L C 3.332 180.128 176.870 -0.123 0.000 1.106 51 L CA 0.599 55.387 54.840 -0.086 0.000 0.793 51 L CB -0.328 41.668 42.059 -0.105 0.000 0.927 51 L HN 0.308 nan 8.230 nan 0.000 0.446 52 A N 0.723 123.485 122.820 -0.097 0.000 1.858 52 A HA -0.192 4.131 4.320 0.005 0.000 0.216 52 A C 2.135 179.681 177.584 -0.062 0.000 1.190 52 A CA 1.461 53.455 52.037 -0.071 0.000 0.617 52 A CB -0.438 18.639 19.000 0.129 0.000 0.827 52 A HN 0.223 nan 8.150 nan 0.000 0.443 53 I N -0.086 120.434 120.570 -0.083 0.000 2.252 53 I HA -0.147 4.026 4.170 0.005 0.000 0.245 53 I C 2.724 178.761 176.117 -0.133 0.000 1.102 53 I CA 1.439 62.622 61.300 -0.194 0.000 1.385 53 I CB -2.043 35.809 38.000 -0.246 0.000 1.064 53 I HN 0.360 nan 8.210 nan 0.000 0.414 54 G N 0.614 109.355 108.800 -0.099 0.000 2.459 54 G HA2 -0.261 3.702 3.960 0.005 0.000 0.217 54 G HA3 -0.261 3.702 3.960 0.005 0.000 0.217 54 G C 1.652 176.499 174.900 -0.088 0.000 1.183 54 G CA 1.544 46.593 45.100 -0.085 0.000 0.776 54 G HN 0.331 nan 8.290 nan 0.000 0.552 55 T N 1.057 115.550 114.554 -0.102 0.000 2.833 55 T HA -0.010 4.343 4.350 0.005 0.000 0.269 55 T C 2.359 177.004 174.700 -0.091 0.000 1.054 55 T CA 0.913 62.950 62.100 -0.104 0.000 1.135 55 T CB -0.105 68.673 68.868 -0.149 0.000 0.869 55 T HN 0.143 nan 8.240 nan 0.000 0.466 56 L N 0.191 121.358 121.223 -0.094 0.000 2.249 56 L HA 0.204 4.547 4.340 0.005 0.000 0.207 56 L C 2.925 179.748 176.870 -0.079 0.000 1.090 56 L CA 0.506 55.297 54.840 -0.082 0.000 0.802 56 L CB -0.491 41.519 42.059 -0.081 0.000 0.947 56 L HN 0.193 nan 8.230 nan 0.000 0.453 57 A N 0.060 122.829 122.820 -0.085 0.000 1.883 57 A HA -0.309 4.014 4.320 0.005 0.000 0.217 57 A C 2.195 179.752 177.584 -0.046 0.000 1.186 57 A CA 2.127 54.125 52.037 -0.065 0.000 0.624 57 A CB -0.559 18.398 19.000 -0.071 0.000 0.822 57 A HN 0.406 nan 8.150 nan 0.000 0.444 58 Q N -0.315 119.455 119.800 -0.051 0.000 2.050 58 Q HA -0.064 4.279 4.340 0.005 0.000 0.202 58 Q C 2.016 177.996 176.000 -0.033 0.000 0.980 58 Q CA 2.478 58.257 55.803 -0.039 0.000 0.840 58 Q CB -0.504 28.207 28.738 -0.044 0.000 0.898 58 Q HN 0.554 nan 8.270 nan 0.000 0.424 59 A N -0.781 122.016 122.820 -0.039 0.000 1.970 59 A HA 0.085 4.408 4.320 0.005 0.000 0.216 59 A C 1.776 179.346 177.584 -0.023 0.000 1.170 59 A CA 1.041 53.060 52.037 -0.030 0.000 0.645 59 A CB -0.026 18.953 19.000 -0.035 0.000 0.816 59 A HN 0.440 nan 8.150 nan 0.000 0.447 60 L N -2.259 118.944 121.223 -0.034 0.000 2.878 60 L HA 0.189 4.532 4.340 0.005 0.000 0.253 60 L C 2.392 179.241 176.870 -0.034 0.000 1.135 60 L CA 0.464 55.283 54.840 -0.035 0.000 0.943 60 L CB -0.037 41.983 42.059 -0.064 0.000 1.307 60 L HN 0.435 nan 8.230 nan 0.000 0.545 61 G N 2.159 110.943 108.800 -0.028 0.000 2.574 61 G HA2 -0.261 3.702 3.960 0.005 0.000 0.220 61 G HA3 -0.261 3.702 3.960 0.005 0.000 0.220 61 G C -0.703 174.204 174.900 0.011 0.000 1.173 61 G CA 1.067 46.164 45.100 -0.005 0.000 0.772 61 G HN 0.251 nan 8.290 nan 0.000 0.585 62 P HA -0.077 nan 4.420 nan 0.000 0.219 62 P C 1.729 179.044 177.300 0.026 0.000 1.145 62 P CA 1.038 64.151 63.100 0.021 0.000 0.813 62 P CB -0.036 31.673 31.700 0.015 0.000 0.771 63 V N -1.631 118.290 119.914 0.013 0.000 3.307 63 V HA -0.001 4.122 4.120 0.005 0.000 0.253 63 V C 1.846 177.947 176.094 0.011 0.000 1.149 63 V CA 1.871 64.181 62.300 0.018 0.000 1.112 63 V CB -0.286 31.547 31.823 0.017 0.000 0.777 63 V HN 0.278 nan 8.190 nan 0.000 0.464 64 S N -2.171 113.521 115.700 -0.014 0.000 2.612 64 S HA 0.449 4.922 4.470 0.005 0.000 0.278 64 S C 1.349 175.948 174.600 -0.001 0.000 1.082 64 S CA 1.011 59.190 58.200 -0.035 0.000 1.185 64 S CB 1.429 64.469 63.200 -0.266 0.000 1.077 64 S HN 0.938 nan 8.310 nan 0.000 0.585 65 G N 1.232 110.058 108.800 0.043 0.000 2.352 65 G HA2 0.200 4.163 3.960 0.005 0.000 0.204 65 G HA3 0.200 4.163 3.960 0.005 0.000 0.204 65 G C 1.139 176.184 174.900 0.242 0.000 1.004 65 G CA 0.275 45.495 45.100 0.199 0.000 0.648 65 G HN 1.860 nan 8.290 nan 0.000 0.491 66 G N -0.020 108.807 108.800 0.045 0.000 2.351 66 G HA2 -0.255 3.708 3.960 0.005 0.000 0.297 66 G HA3 -0.255 3.708 3.960 0.005 0.000 0.297 66 G C 0.551 175.514 174.900 0.105 0.000 1.054 66 G CA 1.434 46.539 45.100 0.008 0.000 1.123 66 G HN 1.051 nan 8.290 nan 0.000 0.512 67 H N -0.120 118.922 119.070 -0.046 0.000 2.355 67 H HA 0.171 4.730 4.556 0.005 0.000 0.303 67 H C 2.215 177.501 175.328 -0.070 0.000 1.061 67 H CA 0.236 56.280 56.048 -0.008 0.000 1.368 67 H CB 0.262 30.087 29.762 0.105 0.000 1.412 67 H HN 0.573 nan 8.280 nan 0.000 0.523 68 I N 1.314 121.898 120.570 0.023 0.000 6.104 68 I HA -0.317 3.856 4.170 0.005 0.000 0.150 68 I C -0.291 175.821 176.117 -0.008 0.000 1.789 68 I CA 0.339 61.611 61.300 -0.047 0.000 2.209 68 I CB -1.345 36.551 38.000 -0.174 0.000 3.373 68 I HN 0.442 nan 8.210 nan 0.000 0.234 69 N N -0.228 118.506 118.700 0.056 0.000 2.839 69 N HA 0.240 4.983 4.740 0.005 0.000 0.258 69 N C -2.128 173.438 175.510 0.094 0.000 1.150 69 N CA -1.386 51.697 53.050 0.054 0.000 0.957 69 N CB 1.623 40.108 38.487 -0.003 0.000 1.560 69 N HN -0.354 nan 8.380 nan 0.000 0.588 70 P HA -0.069 nan 4.420 nan 0.000 0.217 70 P C 0.940 178.310 177.300 0.117 0.000 1.148 70 P CA 1.392 64.563 63.100 0.118 0.000 0.828 70 P CB 0.350 32.092 31.700 0.071 0.000 0.783 71 A N -1.196 121.666 122.820 0.070 0.000 1.968 71 A HA -0.106 4.217 4.320 0.005 0.000 0.217 71 A C 2.111 179.752 177.584 0.095 0.000 1.169 71 A CA 1.201 53.289 52.037 0.084 0.000 0.638 71 A CB -1.407 17.623 19.000 0.051 0.000 0.812 71 A HN 0.137 nan 8.150 nan 0.000 0.446 72 I N -0.903 119.707 120.570 0.067 0.000 2.584 72 I HA -0.129 4.044 4.170 0.005 0.000 0.255 72 I C 2.451 178.601 176.117 0.055 0.000 1.145 72 I CA 1.280 62.612 61.300 0.054 0.000 1.462 72 I CB -0.224 37.753 38.000 -0.039 0.000 1.102 72 I HN 0.186 nan 8.210 nan 0.000 0.433 73 T N 1.290 115.912 114.554 0.112 0.000 2.708 73 T HA -0.119 4.234 4.350 0.005 0.000 0.266 73 T C 1.918 176.714 174.700 0.159 0.000 1.037 73 T CA 1.359 63.586 62.100 0.211 0.000 1.146 73 T CB -0.264 68.845 68.868 0.401 0.000 0.865 73 T HN 0.232 nan 8.240 nan 0.000 0.435 74 L N 0.733 122.051 121.223 0.157 0.000 2.093 74 L HA -0.040 4.303 4.340 0.005 0.000 0.208 74 L C 3.091 180.031 176.870 0.116 0.000 1.085 74 L CA 1.096 56.021 54.840 0.141 0.000 0.755 74 L CB -0.822 41.328 42.059 0.152 0.000 0.904 74 L HN 0.232 nan 8.230 nan 0.000 0.435 75 A N 0.545 123.445 122.820 0.133 0.000 1.883 75 A HA -0.189 4.134 4.320 0.005 0.000 0.217 75 A C 2.262 179.873 177.584 0.044 0.000 1.186 75 A CA 1.577 53.702 52.037 0.146 0.000 0.624 75 A CB -0.768 18.402 19.000 0.285 0.000 0.822 75 A HN 0.362 nan 8.150 nan 0.000 0.444 76 L N -1.049 120.187 121.223 0.022 0.000 2.201 76 L HA -0.133 4.210 4.340 0.005 0.000 0.212 76 L C 2.464 179.256 176.870 -0.130 0.000 1.105 76 L CA 0.668 55.432 54.840 -0.127 0.000 0.775 76 L CB -0.355 41.641 42.059 -0.105 0.000 0.913 76 L HN 0.468 nan 8.230 nan 0.000 0.440 77 L N -0.701 120.511 121.223 -0.019 0.000 2.005 77 L HA -0.149 4.194 4.340 0.005 0.000 0.207 77 L C 2.384 179.246 176.870 -0.013 0.000 1.072 77 L CA 1.687 56.526 54.840 -0.002 0.000 0.744 77 L CB -0.440 41.652 42.059 0.055 0.000 0.895 77 L HN -0.088 nan 8.230 nan 0.000 0.433 78 V N 0.232 120.160 119.914 0.023 0.000 2.392 78 V HA -0.216 3.907 4.120 0.005 0.000 0.249 78 V C 2.326 178.462 176.094 0.069 0.000 1.059 78 V CA 1.762 64.106 62.300 0.073 0.000 1.051 78 V CB -1.479 30.413 31.823 0.115 0.000 0.658 78 V HN 0.652 nan 8.190 nan 0.000 0.455 79 G N -0.466 108.248 108.800 -0.144 0.000 3.061 79 G HA2 -0.116 3.847 3.960 0.005 0.000 0.208 79 G HA3 -0.116 3.847 3.960 0.005 0.000 0.208 79 G C 0.648 175.255 174.900 -0.488 0.000 1.175 79 G CA 0.479 45.301 45.100 -0.464 0.000 0.812 79 G HN 0.610 nan 8.290 nan 0.000 0.523 80 N N -0.728 117.851 118.700 -0.201 0.000 2.756 80 N HA -0.137 4.606 4.740 0.005 0.000 0.248 80 N C 1.338 176.667 175.510 -0.302 0.000 1.062 80 N CA 0.733 53.680 53.050 -0.170 0.000 0.696 80 N CB -0.702 37.758 38.487 -0.046 0.000 0.946 80 N HN 0.414 nan 8.380 nan 0.000 0.548 81 Q N -0.896 118.703 119.800 -0.335 0.000 2.316 81 Q HA 0.367 4.710 4.340 0.005 0.000 0.235 81 Q C 0.985 176.906 176.000 -0.133 0.000 0.863 81 Q CA 0.640 56.261 55.803 -0.304 0.000 0.939 81 Q CB 0.840 29.333 28.738 -0.409 0.000 1.108 81 Q HN 0.788 nan 8.270 nan 0.000 0.522 82 I N -2.809 117.708 120.570 -0.089 0.000 3.095 82 I HA 0.568 4.741 4.170 0.005 0.000 0.310 82 I C -0.121 175.994 176.117 -0.003 0.000 1.196 82 I CA -1.277 60.011 61.300 -0.019 0.000 0.985 82 I CB 2.069 40.076 38.000 0.012 0.000 1.250 82 I HN -0.153 nan 8.210 nan 0.000 0.446 83 S N 2.639 118.357 115.700 0.031 0.000 2.617 83 S HA 0.299 4.772 4.470 0.005 0.000 0.269 83 S C 0.861 175.506 174.600 0.074 0.000 1.292 83 S CA -0.580 57.648 58.200 0.047 0.000 1.010 83 S CB 1.568 64.802 63.200 0.056 0.000 0.944 83 S HN 0.841 nan 8.310 nan 0.000 0.536 84 L N 1.285 122.551 121.223 0.072 0.000 2.013 84 L HA -0.083 4.260 4.340 0.005 0.000 0.212 84 L C 2.077 179.057 176.870 0.183 0.000 1.073 84 L CA 1.786 56.684 54.840 0.097 0.000 0.753 84 L CB -0.832 41.261 42.059 0.055 0.000 0.890 84 L HN 0.755 nan 8.230 nan 0.000 0.432 85 L N -0.578 120.771 121.223 0.210 0.000 2.141 85 L HA -0.156 4.187 4.340 0.005 0.000 0.209 85 L C 2.652 179.865 176.870 0.571 0.000 1.094 85 L CA 1.628 56.715 54.840 0.412 0.000 0.763 85 L CB -1.622 40.630 42.059 0.321 0.000 0.908 85 L HN 0.446 nan 8.230 nan 0.000 0.437 86 R N 0.312 121.037 120.500 0.376 0.000 2.073 86 R HA -0.145 4.198 4.340 0.005 0.000 0.234 86 R C 2.349 178.650 176.300 0.002 0.000 1.134 86 R CA 1.542 57.777 56.100 0.226 0.000 0.952 86 R CB -0.054 30.232 30.300 -0.024 0.000 0.850 86 R HN 0.265 nan 8.270 nan 0.000 0.433 87 A N 0.926 123.804 122.820 0.096 0.000 1.873 87 A HA -0.238 4.085 4.320 0.005 0.000 0.218 87 A C 2.025 179.768 177.584 0.265 0.000 1.193 87 A CA 1.639 53.772 52.037 0.159 0.000 0.629 87 A CB -1.019 18.079 19.000 0.164 0.000 0.826 87 A HN 0.578 nan 8.150 nan 0.000 0.447 88 F N -0.345 119.686 119.950 0.134 0.000 2.069 88 F HA -0.171 4.359 4.527 0.005 0.000 0.298 88 F C 1.874 177.722 175.800 0.079 0.000 1.113 88 F CA 1.760 59.797 58.000 0.061 0.000 1.214 88 F CB -0.690 38.281 39.000 -0.048 0.000 0.978 88 F HN 0.176 nan 8.300 nan 0.000 0.474 89 F N -1.045 118.856 119.950 -0.081 0.000 2.293 89 F HA -0.163 4.368 4.527 0.007 0.000 0.300 89 F C 2.142 177.969 175.800 0.045 0.000 1.086 89 F CA 1.115 58.995 58.000 -0.200 0.000 1.375 89 F CB -0.866 38.194 39.000 0.099 0.000 1.045 89 F HN 0.005 nan 8.300 nan 0.000 0.516 90 Y N -0.487 119.873 120.300 0.099 0.000 2.200 90 Y HA -0.149 4.403 4.550 0.003 0.000 0.290 90 Y C 2.503 178.442 175.900 0.065 0.000 1.137 90 Y CA 0.597 58.729 58.100 0.053 0.000 1.163 90 Y CB -1.151 37.346 38.460 0.062 0.000 0.988 90 Y HN -0.184 nan 8.280 nan 0.000 0.518 91 V N -0.238 119.820 119.914 0.240 0.000 2.343 91 V HA -0.309 3.814 4.120 0.005 0.000 0.247 91 V C 2.575 178.749 176.094 0.133 0.000 1.051 91 V CA 1.538 63.950 62.300 0.187 0.000 1.036 91 V CB -1.474 30.471 31.823 0.204 0.000 0.654 91 V HN 0.390 nan 8.190 nan 0.000 0.451 92 A N 0.397 123.229 122.820 0.021 0.000 1.859 92 A HA -0.251 4.072 4.320 0.005 0.000 0.217 92 A C 2.494 180.143 177.584 0.108 0.000 1.198 92 A CA 2.717 54.759 52.037 0.008 0.000 0.629 92 A CB -1.161 17.719 19.000 -0.200 0.000 0.830 92 A HN 0.615 nan 8.150 nan 0.000 0.446 93 A N -0.805 122.080 122.820 0.108 0.000 1.903 93 A HA -0.318 4.005 4.320 0.005 0.000 0.219 93 A C 2.127 179.827 177.584 0.194 0.000 1.191 93 A CA 2.140 54.271 52.037 0.157 0.000 0.638 93 A CB -0.797 18.255 19.000 0.087 0.000 0.823 93 A HN 0.706 nan 8.150 nan 0.000 0.451 94 Q N -0.581 119.298 119.800 0.133 0.000 2.119 94 Q HA -0.043 4.300 4.340 0.005 0.000 0.201 94 Q C 2.117 178.224 176.000 0.177 0.000 0.972 94 Q CA 1.376 57.254 55.803 0.124 0.000 0.847 94 Q CB -0.304 28.500 28.738 0.110 0.000 0.903 94 Q HN 0.699 nan 8.270 nan 0.000 0.433 95 L N -0.261 121.097 121.223 0.225 0.000 2.023 95 L HA -0.152 4.191 4.340 0.005 0.000 0.205 95 L C 2.326 179.385 176.870 0.315 0.000 1.073 95 L CA 0.760 55.797 54.840 0.328 0.000 0.745 95 L CB -0.527 41.773 42.059 0.401 0.000 0.900 95 L HN 0.097 nan 8.230 nan 0.000 0.435 96 V N 0.389 120.476 119.914 0.289 0.000 2.392 96 V HA -0.242 3.881 4.120 0.005 0.000 0.249 96 V C 2.600 178.915 176.094 0.368 0.000 1.059 96 V CA 1.986 64.468 62.300 0.303 0.000 1.051 96 V CB -1.481 30.497 31.823 0.259 0.000 0.658 96 V HN 0.595 nan 8.190 nan 0.000 0.455 97 G N -0.223 108.785 108.800 0.346 0.000 2.453 97 G HA2 -0.215 3.748 3.960 0.005 0.000 0.215 97 G HA3 -0.215 3.748 3.960 0.005 0.000 0.215 97 G C 1.818 176.709 174.900 -0.014 0.000 1.201 97 G CA 1.130 46.238 45.100 0.012 0.000 0.784 97 G HN 0.614 nan 8.290 nan 0.000 0.545 98 A N 0.733 123.597 122.820 0.073 0.000 1.927 98 A HA -0.096 4.226 4.320 0.005 0.000 0.220 98 A C 2.441 180.049 177.584 0.040 0.000 1.185 98 A CA 1.723 53.798 52.037 0.063 0.000 0.639 98 A CB -0.437 18.641 19.000 0.130 0.000 0.820 98 A HN 0.419 nan 8.150 nan 0.000 0.451 99 I N -0.610 120.006 120.570 0.077 0.000 2.286 99 I HA -0.213 3.960 4.170 0.005 0.000 0.245 99 I C 2.947 179.084 176.117 0.033 0.000 1.104 99 I CA 0.960 62.277 61.300 0.029 0.000 1.397 99 I CB -0.342 37.682 38.000 0.039 0.000 1.072 99 I HN 0.344 nan 8.210 nan 0.000 0.417 100 A N 0.925 123.790 122.820 0.075 0.000 1.933 100 A HA -0.114 4.209 4.320 0.005 0.000 0.218 100 A C 2.424 180.015 177.584 0.010 0.000 1.175 100 A CA 1.863 53.939 52.037 0.064 0.000 0.628 100 A CB -1.393 17.683 19.000 0.126 0.000 0.814 100 A HN 0.462 nan 8.150 nan 0.000 0.444 101 G N -0.579 108.204 108.800 -0.027 0.000 2.402 101 G HA2 0.038 4.001 3.960 0.005 0.000 0.216 101 G HA3 0.038 4.001 3.960 0.005 0.000 0.216 101 G C 1.699 176.639 174.900 0.066 0.000 1.162 101 G CA 1.272 46.376 45.100 0.007 0.000 0.777 101 G HN 0.785 nan 8.290 nan 0.000 0.539 102 A N 0.826 123.652 122.820 0.009 0.000 1.969 102 A HA 0.197 4.519 4.320 0.005 0.000 0.218 102 A C 2.643 180.251 177.584 0.040 0.000 1.169 102 A CA 1.926 53.958 52.037 -0.007 0.000 0.635 102 A CB -0.868 18.104 19.000 -0.046 0.000 0.810 102 A HN 0.479 nan 8.150 nan 0.000 0.445 103 G N 0.213 109.033 108.800 0.034 0.000 2.421 103 G HA2 -0.187 3.776 3.960 0.005 0.000 0.216 103 G HA3 -0.187 3.776 3.960 0.005 0.000 0.216 103 G C 1.483 176.446 174.900 0.105 0.000 1.171 103 G CA 1.221 46.345 45.100 0.039 0.000 0.775 103 G HN 0.474 nan 8.290 nan 0.000 0.543 104 I N -0.039 120.601 120.570 0.117 0.000 2.353 104 I HA -0.028 4.145 4.170 0.005 0.000 0.248 104 I C 2.485 178.754 176.117 0.254 0.000 1.119 104 I CA 0.264 61.652 61.300 0.147 0.000 1.417 104 I CB -0.115 37.923 38.000 0.063 0.000 1.078 104 I HN 0.151 nan 8.210 nan 0.000 0.421 105 L N 0.176 121.564 121.223 0.274 0.000 1.994 105 L HA -0.271 4.072 4.340 0.005 0.000 0.208 105 L C 2.489 179.391 176.870 0.052 0.000 1.071 105 L CA 1.921 56.812 54.840 0.085 0.000 0.745 105 L CB -0.990 40.943 42.059 -0.210 0.000 0.892 105 L HN 0.247 nan 8.230 nan 0.000 0.431 106 Y N 0.338 120.612 120.300 -0.044 0.000 2.102 106 Y HA -0.282 4.271 4.550 0.004 0.000 0.280 106 Y C 2.262 178.145 175.900 -0.027 0.000 1.178 106 Y CA 2.205 60.273 58.100 -0.055 0.000 1.146 106 Y CB -0.763 37.667 38.460 -0.049 0.000 0.968 106 Y HN 0.273 nan 8.280 nan 0.000 0.504 107 G N -1.052 107.881 108.800 0.222 0.000 2.448 107 G HA2 -0.208 3.755 3.960 0.005 0.000 0.219 107 G HA3 -0.208 3.755 3.960 0.005 0.000 0.219 107 G C 1.311 176.246 174.900 0.058 0.000 1.127 107 G CA 1.655 46.839 45.100 0.141 0.000 0.766 107 G HN 0.568 nan 8.290 nan 0.000 0.552 108 V N -3.501 116.449 119.914 0.060 0.000 3.604 108 V HA 0.724 4.847 4.120 0.005 0.000 0.277 108 V C 1.133 177.243 176.094 0.027 0.000 1.399 108 V CA 0.154 62.491 62.300 0.061 0.000 1.034 108 V CB -0.181 31.721 31.823 0.133 0.000 0.824 108 V HN 0.360 nan 8.190 nan 0.000 0.439 109 A N 3.165 125.958 122.820 -0.045 0.000 2.388 109 A HA 0.670 4.993 4.320 0.005 0.000 0.257 109 A C -1.836 175.660 177.584 -0.146 0.000 1.095 109 A CA -1.092 50.887 52.037 -0.096 0.000 0.791 109 A CB -0.458 18.388 19.000 -0.258 0.000 1.029 109 A HN 0.466 nan 8.150 nan 0.000 0.489 110 P HA 0.009 nan 4.420 nan 0.000 0.269 110 P C 1.161 178.343 177.300 -0.197 0.000 1.215 110 P CA -0.500 62.534 63.100 -0.111 0.000 0.780 110 P CB 0.608 32.286 31.700 -0.037 0.000 0.898 111 L N 1.928 123.054 121.223 -0.162 0.000 2.034 111 L HA -0.285 4.058 4.340 0.005 0.000 0.217 111 L C 2.331 179.093 176.870 -0.179 0.000 1.077 111 L CA 2.340 57.079 54.840 -0.169 0.000 0.769 111 L CB -1.103 40.889 42.059 -0.112 0.000 0.890 111 L HN 0.644 nan 8.230 nan 0.000 0.435 112 N N -0.753 117.855 118.700 -0.152 0.000 2.139 112 N HA -0.254 4.488 4.740 0.005 0.000 0.199 112 N C 1.298 176.664 175.510 -0.239 0.000 1.003 112 N CA 1.874 54.835 53.050 -0.148 0.000 0.892 112 N CB 0.080 38.510 38.487 -0.095 0.000 1.039 112 N HN 0.449 nan 8.380 nan 0.000 0.461 113 A N -0.098 122.494 122.820 -0.379 0.000 2.419 113 A HA 0.137 4.460 4.320 0.005 0.000 0.233 113 A C 1.808 179.057 177.584 -0.559 0.000 1.217 113 A CA -0.248 51.410 52.037 -0.633 0.000 0.944 113 A CB 0.014 18.238 19.000 -1.293 0.000 1.025 113 A HN 0.350 nan 8.150 nan 0.000 0.524 114 R N 0.281 120.536 120.500 -0.408 0.000 2.096 114 R HA 0.103 4.446 4.340 0.005 0.000 0.235 114 R C 1.575 177.718 176.300 -0.263 0.000 1.127 114 R CA 1.618 57.506 56.100 -0.354 0.000 0.968 114 R CB -0.660 29.417 30.300 -0.371 0.000 0.861 114 R HN 0.649 nan 8.270 nan 0.000 0.440 115 G N 0.907 109.576 108.800 -0.219 0.000 2.652 115 G HA2 -0.467 3.495 3.960 0.005 0.000 0.318 115 G HA3 -0.467 3.495 3.960 0.005 0.000 0.318 115 G C 0.039 174.877 174.900 -0.104 0.000 1.295 115 G CA 0.674 45.682 45.100 -0.153 0.000 0.999 115 G HN 0.681 nan 8.290 nan 0.000 0.548 116 N N 0.242 118.892 118.700 -0.084 0.000 2.279 116 N HA 0.427 5.170 4.740 0.005 0.000 0.226 116 N C 0.968 176.444 175.510 -0.057 0.000 1.126 116 N CA 0.448 53.467 53.050 -0.052 0.000 0.846 116 N CB 0.789 39.252 38.487 -0.039 0.000 1.050 116 N HN 1.459 nan 8.380 nan 0.000 0.502 117 L N -0.788 120.384 121.223 -0.085 0.000 3.717 117 L HA -0.254 4.089 4.340 0.005 0.000 0.411 117 L C 0.622 177.440 176.870 -0.088 0.000 1.233 117 L CA 0.575 55.362 54.840 -0.088 0.000 0.917 117 L CB -1.743 40.300 42.059 -0.027 0.000 1.902 117 L HN 0.592 nan 8.230 nan 0.000 0.894 118 A N -2.274 120.495 122.820 -0.085 0.000 2.799 118 A HA -0.153 4.170 4.320 0.005 0.000 0.287 118 A C 0.826 178.374 177.584 -0.060 0.000 1.484 118 A CA 1.281 53.282 52.037 -0.059 0.000 0.813 118 A CB -2.503 16.481 19.000 -0.028 0.000 1.009 118 A HN 1.893 nan 8.150 nan 0.000 0.545 119 V N -1.551 118.322 119.914 -0.069 0.000 2.928 119 V HA 0.166 4.289 4.120 0.005 0.000 0.307 119 V C 0.912 176.943 176.094 -0.105 0.000 1.105 119 V CA -0.237 62.017 62.300 -0.076 0.000 1.223 119 V CB 0.146 31.934 31.823 -0.059 0.000 0.930 119 V HN 0.524 nan 8.190 nan 0.000 0.499 120 N N 1.921 120.502 118.700 -0.199 0.000 2.371 120 N HA 0.586 5.329 4.740 0.005 0.000 0.243 120 N C -0.129 175.295 175.510 -0.144 0.000 1.287 120 N CA 0.755 53.575 53.050 -0.384 0.000 0.911 120 N CB 1.372 39.204 38.487 -1.092 0.000 1.142 120 N HN 1.272 nan 8.380 nan 0.000 0.451 121 A N 0.830 123.612 122.820 -0.063 0.000 2.594 121 A HA 0.356 4.679 4.320 0.005 0.000 0.296 121 A C -0.833 176.856 177.584 0.175 0.000 1.056 121 A CA -0.677 51.453 52.037 0.156 0.000 0.693 121 A CB 0.650 19.698 19.000 0.081 0.000 1.278 121 A HN 0.487 nan 8.150 nan 0.000 0.408 122 L N 1.933 123.286 121.223 0.217 0.000 2.452 122 L HA 0.163 4.506 4.340 0.005 0.000 0.267 122 L C 1.858 178.791 176.870 0.103 0.000 1.188 122 L CA -0.436 54.504 54.840 0.168 0.000 0.821 122 L CB 0.637 42.781 42.059 0.143 0.000 1.102 122 L HN 1.024 nan 8.230 nan 0.000 0.470 123 N N 1.499 120.253 118.700 0.091 0.000 2.513 123 N HA -0.218 4.524 4.740 0.005 0.000 0.187 123 N C 0.683 176.221 175.510 0.046 0.000 1.056 123 N CA 1.235 54.315 53.050 0.049 0.000 0.907 123 N CB -0.026 38.471 38.487 0.018 0.000 0.954 123 N HN 0.699 nan 8.380 nan 0.000 0.445 124 N N -0.177 118.560 118.700 0.063 0.000 1.710 124 N HA -0.222 4.521 4.740 0.005 0.000 0.213 124 N C 0.046 175.585 175.510 0.048 0.000 1.023 124 N CA 1.963 55.046 53.050 0.055 0.000 4.075 124 N CB -1.670 36.842 38.487 0.043 0.000 0.686 124 N HN 0.358 nan 8.380 nan 0.000 0.276 125 N N 0.467 119.188 118.700 0.035 0.000 2.434 125 N HA 0.055 4.798 4.740 0.005 0.000 0.196 125 N C -0.484 175.054 175.510 0.046 0.000 1.183 125 N CA 0.645 53.714 53.050 0.031 0.000 0.849 125 N CB 0.222 38.716 38.487 0.012 0.000 0.992 125 N HN 0.375 nan 8.380 nan 0.000 0.460 126 T N 0.105 114.700 114.554 0.068 0.000 2.794 126 T HA 0.151 4.504 4.350 0.005 0.000 0.280 126 T C 0.291 175.057 174.700 0.109 0.000 0.987 126 T CA -0.234 61.935 62.100 0.115 0.000 0.993 126 T CB 2.429 71.399 68.868 0.170 0.000 0.939 126 T HN -0.107 nan 8.240 nan 0.000 0.449 127 T N 2.280 116.898 114.554 0.106 0.000 2.882 127 T HA 0.139 4.492 4.350 0.005 0.000 0.287 127 T C 1.628 176.376 174.700 0.081 0.000 1.014 127 T CA -0.398 61.755 62.100 0.089 0.000 1.049 127 T CB 0.752 69.669 68.868 0.081 0.000 1.001 127 T HN 0.609 nan 8.240 nan 0.000 0.525 128 Q N 1.833 121.682 119.800 0.083 0.000 2.077 128 Q HA -0.124 4.219 4.340 0.005 0.000 0.206 128 Q C 2.294 178.320 176.000 0.044 0.000 0.989 128 Q CA 1.964 57.804 55.803 0.061 0.000 0.853 128 Q CB -0.715 28.150 28.738 0.212 0.000 0.907 128 Q HN 0.950 nan 8.270 nan 0.000 0.418 129 G N 0.725 109.590 108.800 0.108 0.000 2.446 129 G HA2 -0.311 3.651 3.960 0.005 0.000 0.217 129 G HA3 -0.311 3.651 3.960 0.005 0.000 0.217 129 G C 1.279 176.195 174.900 0.027 0.000 1.168 129 G CA 0.918 46.074 45.100 0.094 0.000 0.771 129 G HN 0.316 nan 8.290 nan 0.000 0.551 130 Q N 0.206 120.024 119.800 0.031 0.000 2.014 130 Q HA -0.133 4.210 4.340 0.005 0.000 0.207 130 Q C 3.061 179.027 176.000 -0.057 0.000 0.993 130 Q CA 1.738 57.543 55.803 0.005 0.000 0.850 130 Q CB -0.407 28.382 28.738 0.085 0.000 0.916 130 Q HN 0.457 nan 8.270 nan 0.000 0.417 131 A N 0.724 123.537 122.820 -0.011 0.000 1.884 131 A HA -0.331 3.992 4.320 0.005 0.000 0.219 131 A C 2.077 179.593 177.584 -0.113 0.000 1.197 131 A CA 2.172 54.191 52.037 -0.030 0.000 0.637 131 A CB -0.789 18.195 19.000 -0.026 0.000 0.827 131 A HN 0.482 nan 8.150 nan 0.000 0.450 132 M N -0.273 119.236 119.600 -0.152 0.000 2.089 132 M HA -0.145 4.338 4.480 0.005 0.000 0.257 132 M C 1.856 178.105 176.300 -0.085 0.000 1.071 132 M CA 2.364 57.576 55.300 -0.147 0.000 1.096 132 M CB -0.632 31.928 32.600 -0.065 0.000 1.330 132 M HN 0.120 nan 8.290 nan 0.000 0.403 133 V N -1.240 118.623 119.914 -0.085 0.000 2.488 133 V HA -0.145 3.977 4.120 0.005 0.000 0.246 133 V C 2.349 178.351 176.094 -0.153 0.000 1.046 133 V CA 1.182 63.425 62.300 -0.094 0.000 1.053 133 V CB -0.452 31.321 31.823 -0.083 0.000 0.679 133 V HN 0.393 nan 8.190 nan 0.000 0.458 134 V N -0.055 119.710 119.914 -0.249 0.000 2.255 134 V HA -0.249 3.874 4.120 0.005 0.000 0.247 134 V C 2.639 178.615 176.094 -0.196 0.000 1.051 134 V CA 2.024 64.109 62.300 -0.358 0.000 1.018 134 V CB -0.553 30.853 31.823 -0.694 0.000 0.641 134 V HN 0.550 nan 8.190 nan 0.000 0.445 135 E N -0.350 119.771 120.200 -0.133 0.000 2.110 135 E HA -0.215 4.138 4.350 0.005 0.000 0.193 135 E C 2.168 178.745 176.600 -0.038 0.000 0.988 135 E CA 1.150 57.507 56.400 -0.071 0.000 0.804 135 E CB -0.353 29.327 29.700 -0.033 0.000 0.745 135 E HN 0.561 nan 8.360 nan 0.000 0.458 136 L N 0.750 121.954 121.223 -0.033 0.000 1.990 136 L HA -0.218 4.125 4.340 0.005 0.000 0.213 136 L C 2.382 179.275 176.870 0.038 0.000 1.072 136 L CA 1.318 56.165 54.840 0.012 0.000 0.755 136 L CB -0.189 41.867 42.059 -0.005 0.000 0.889 136 L HN 0.094 nan 8.230 nan 0.000 0.432 137 I N -0.593 119.965 120.570 -0.020 0.000 2.315 137 I HA -0.317 3.856 4.170 0.005 0.000 0.248 137 I C 2.387 178.529 176.117 0.042 0.000 1.117 137 I CA 0.991 62.293 61.300 0.003 0.000 1.404 137 I CB -0.282 37.678 38.000 -0.067 0.000 1.071 137 I HN 0.298 nan 8.210 nan 0.000 0.419 138 L N 0.172 121.386 121.223 -0.015 0.000 2.083 138 L HA -0.190 4.153 4.340 0.005 0.000 0.209 138 L C 2.514 179.377 176.870 -0.012 0.000 1.083 138 L CA 1.579 56.402 54.840 -0.028 0.000 0.752 138 L CB -0.968 41.043 42.059 -0.079 0.000 0.899 138 L HN 0.297 nan 8.230 nan 0.000 0.433 139 T N -0.886 113.675 114.554 0.010 0.000 2.939 139 T HA -0.098 4.255 4.350 0.005 0.000 0.254 139 T C 1.587 176.297 174.700 0.017 0.000 1.041 139 T CA 0.508 62.607 62.100 -0.002 0.000 1.142 139 T CB -0.299 68.576 68.868 0.011 0.000 0.874 139 T HN 0.138 nan 8.240 nan 0.000 0.452 140 F N 3.136 123.059 119.950 -0.045 0.000 2.087 140 F HA -0.300 4.231 4.527 0.006 0.000 0.299 140 F C 2.510 178.271 175.800 -0.067 0.000 1.100 140 F CA 2.122 60.103 58.000 -0.032 0.000 1.226 140 F CB -0.360 38.634 39.000 -0.009 0.000 0.983 140 F HN 0.182 nan 8.300 nan 0.000 0.479 141 Q N 0.179 120.029 119.800 0.083 0.000 2.172 141 Q HA -0.146 4.197 4.340 0.005 0.000 0.200 141 Q C 1.889 177.782 176.000 -0.177 0.000 0.964 141 Q CA 1.841 57.625 55.803 -0.032 0.000 0.855 141 Q CB -1.123 27.647 28.738 0.053 0.000 0.918 141 Q HN 0.544 nan 8.270 nan 0.000 0.444 142 L N 0.671 121.794 121.223 -0.167 0.000 2.027 142 L HA 0.054 4.397 4.340 0.005 0.000 0.206 142 L C 2.334 178.966 176.870 -0.398 0.000 1.074 142 L CA 2.221 56.928 54.840 -0.222 0.000 0.745 142 L CB -1.191 40.770 42.059 -0.162 0.000 0.898 142 L HN 0.255 nan 8.230 nan 0.000 0.433 143 A N -0.375 122.151 122.820 -0.490 0.000 1.883 143 A HA -0.210 4.113 4.320 0.005 0.000 0.217 143 A C 2.239 179.047 177.584 -1.294 0.000 1.186 143 A CA 2.061 53.545 52.037 -0.922 0.000 0.624 143 A CB -1.136 17.483 19.000 -0.635 0.000 0.822 143 A HN 0.468 nan 8.150 nan 0.000 0.444 144 L N -0.264 120.476 121.223 -0.806 0.000 1.978 144 L HA -0.253 4.089 4.340 0.005 0.000 0.218 144 L C 2.808 179.377 176.870 -0.502 0.000 1.075 144 L CA 2.172 56.664 54.840 -0.580 0.000 0.767 144 L CB -1.182 40.590 42.059 -0.477 0.000 0.890 144 L HN 0.617 nan 8.230 nan 0.000 0.434 145 C N -0.587 118.478 119.300 -0.391 0.000 2.401 145 C HA -0.218 4.245 4.460 0.005 0.000 0.276 145 C C 2.818 177.598 174.990 -0.350 0.000 1.233 145 C CA 1.004 59.849 59.018 -0.289 0.000 1.753 145 C CB -0.952 26.662 27.740 -0.210 0.000 2.029 145 C HN 0.531 nan 8.230 nan 0.000 0.478 146 I N -0.128 120.132 120.570 -0.516 0.000 2.202 146 I HA -0.118 4.055 4.170 0.005 0.000 0.242 146 I C 2.280 178.164 176.117 -0.388 0.000 1.091 146 I CA 1.637 62.656 61.300 -0.469 0.000 1.368 146 I CB -0.527 37.121 38.000 -0.585 0.000 1.058 146 I HN 0.235 nan 8.210 nan 0.000 0.410 147 F N 0.984 120.653 119.950 -0.468 0.000 2.186 147 F HA -0.093 4.436 4.527 0.004 0.000 0.299 147 F C 2.614 177.965 175.800 -0.748 0.000 1.090 147 F CA 0.879 58.442 58.000 -0.728 0.000 1.307 147 F CB -1.438 36.705 39.000 -1.429 0.000 1.019 147 F HN -0.003 nan 8.300 nan 0.000 0.489 148 A N -0.912 121.595 122.820 -0.520 0.000 1.930 148 A HA -0.107 4.216 4.320 0.005 0.000 0.217 148 A C 2.384 179.889 177.584 -0.132 0.000 1.175 148 A CA 1.757 53.645 52.037 -0.249 0.000 0.627 148 A CB -0.964 17.951 19.000 -0.142 0.000 0.815 148 A HN 0.277 nan 8.150 nan 0.000 0.443 149 S N -0.697 114.919 115.700 -0.141 0.000 2.489 149 S HA -0.039 4.434 4.470 0.005 0.000 0.228 149 S C 1.601 176.174 174.600 -0.046 0.000 0.995 149 S CA 1.445 59.593 58.200 -0.087 0.000 0.934 149 S CB -0.153 62.987 63.200 -0.099 0.000 0.771 149 S HN 0.861 nan 8.310 nan 0.000 0.522 150 T N -1.755 112.784 114.554 -0.025 0.000 3.040 150 T HA 0.171 4.524 4.350 0.005 0.000 0.266 150 T C -0.039 174.701 174.700 0.066 0.000 1.005 150 T CA -0.446 61.672 62.100 0.029 0.000 0.906 150 T CB 0.025 68.928 68.868 0.059 0.000 1.082 150 T HN -0.008 nan 8.240 nan 0.000 0.531 151 D N 2.129 122.566 120.400 0.062 0.000 2.412 151 D HA 0.148 4.791 4.640 0.005 0.000 0.257 151 D C 0.949 177.287 176.300 0.063 0.000 1.217 151 D CA 0.111 54.176 54.000 0.108 0.000 0.897 151 D CB 1.204 42.080 40.800 0.128 0.000 1.132 151 D HN 0.152 nan 8.370 nan 0.000 0.493 152 S N 3.684 119.431 115.700 0.078 0.000 2.465 152 S HA -0.157 4.316 4.470 0.005 0.000 0.241 152 S C 1.563 176.184 174.600 0.035 0.000 1.000 152 S CA 0.860 59.092 58.200 0.054 0.000 0.964 152 S CB 0.091 63.329 63.200 0.064 0.000 0.763 152 S HN 0.547 nan 8.310 nan 0.000 0.512 153 R N 0.701 121.217 120.500 0.028 0.000 2.300 153 R HA 0.187 4.530 4.340 0.005 0.000 0.199 153 R C 0.907 177.186 176.300 -0.035 0.000 0.920 153 R CA -0.145 55.957 56.100 0.003 0.000 1.046 153 R CB 0.089 30.392 30.300 0.005 0.000 0.984 153 R HN 0.181 nan 8.270 nan 0.000 0.493 154 R N 0.809 121.282 120.500 -0.046 0.000 2.585 154 R HA -0.050 4.293 4.340 0.005 0.000 0.275 154 R C 0.321 176.592 176.300 -0.049 0.000 1.018 154 R CA 0.740 56.793 56.100 -0.079 0.000 1.072 154 R CB 0.755 31.014 30.300 -0.067 0.000 0.953 154 R HN -0.080 nan 8.270 nan 0.000 0.419 155 T N 1.160 115.682 114.554 -0.053 0.000 3.042 155 T HA -0.003 4.350 4.350 0.005 0.000 0.245 155 T C 0.232 174.920 174.700 -0.021 0.000 1.029 155 T CA 0.684 62.768 62.100 -0.027 0.000 1.120 155 T CB 0.069 68.926 68.868 -0.019 0.000 0.917 155 T HN 0.792 nan 8.240 nan 0.000 0.467 156 S N 2.730 118.414 115.700 -0.026 0.000 2.572 156 S HA 0.299 4.772 4.470 0.005 0.000 0.279 156 S C -2.770 171.819 174.600 -0.019 0.000 1.341 156 S CA -1.212 56.977 58.200 -0.018 0.000 1.043 156 S CB 0.164 63.353 63.200 -0.018 0.000 0.887 156 S HN 0.091 nan 8.310 nan 0.000 0.516 157 P HA 0.016 nan 4.420 nan 0.000 0.258 157 P C 0.752 178.042 177.300 -0.018 0.000 1.172 157 P CA -0.013 63.080 63.100 -0.013 0.000 0.762 157 P CB 0.445 32.139 31.700 -0.010 0.000 0.764 158 V N 3.486 123.389 119.914 -0.019 0.000 2.788 158 V HA 0.092 4.215 4.120 0.005 0.000 0.251 158 V C 1.375 177.455 176.094 -0.024 0.000 1.068 158 V CA 2.270 64.555 62.300 -0.024 0.000 1.090 158 V CB -1.099 30.710 31.823 -0.023 0.000 0.710 158 V HN 0.929 nan 8.190 nan 0.000 0.467 159 G N 0.507 109.295 108.800 -0.019 0.000 2.536 159 G HA2 -0.306 3.657 3.960 0.005 0.000 0.277 159 G HA3 -0.306 3.657 3.960 0.005 0.000 0.277 159 G C 0.381 175.269 174.900 -0.021 0.000 1.155 159 G CA 0.367 45.455 45.100 -0.019 0.000 0.960 159 G HN 1.510 nan 8.290 nan 0.000 0.544 160 S N 1.980 117.665 115.700 -0.026 0.000 2.520 160 S HA 0.669 5.142 4.470 0.005 0.000 0.324 160 S C -0.779 173.800 174.600 -0.035 0.000 1.069 160 S CA -0.393 57.790 58.200 -0.028 0.000 1.121 160 S CB 1.854 65.037 63.200 -0.029 0.000 0.971 160 S HN 0.322 nan 8.310 nan 0.000 0.463 161 P HA -0.055 nan 4.420 nan 0.000 0.215 161 P C 1.529 178.798 177.300 -0.052 0.000 1.153 161 P CA 1.464 64.538 63.100 -0.043 0.000 0.853 161 P CB 0.056 31.737 31.700 -0.033 0.000 0.788 162 A N -0.369 122.424 122.820 -0.046 0.000 1.873 162 A HA -0.208 4.115 4.320 0.005 0.000 0.218 162 A C 2.242 179.791 177.584 -0.058 0.000 1.193 162 A CA 1.874 53.879 52.037 -0.053 0.000 0.629 162 A CB -1.704 17.268 19.000 -0.047 0.000 0.826 162 A HN 0.127 nan 8.150 nan 0.000 0.447 163 L N -1.027 120.166 121.223 -0.050 0.000 2.131 163 L HA -0.082 4.261 4.340 0.005 0.000 0.206 163 L C 2.809 179.651 176.870 -0.048 0.000 1.087 163 L CA 1.133 55.945 54.840 -0.048 0.000 0.767 163 L CB -0.414 41.620 42.059 -0.040 0.000 0.917 163 L HN 0.313 nan 8.230 nan 0.000 0.441 164 S N 0.154 115.825 115.700 -0.050 0.000 2.382 164 S HA -0.115 4.357 4.470 0.005 0.000 0.228 164 S C 1.959 176.519 174.600 -0.066 0.000 1.027 164 S CA 1.240 59.408 58.200 -0.053 0.000 0.991 164 S CB -0.158 63.009 63.200 -0.056 0.000 0.823 164 S HN 0.266 nan 8.310 nan 0.000 0.469 165 I N 0.836 121.359 120.570 -0.079 0.000 2.193 165 I HA -0.087 4.086 4.170 0.005 0.000 0.240 165 I C 2.704 178.770 176.117 -0.085 0.000 1.084 165 I CA 1.096 62.336 61.300 -0.100 0.000 1.365 165 I CB -0.895 37.038 38.000 -0.110 0.000 1.064 165 I HN 0.358 nan 8.210 nan 0.000 0.410 166 G N 1.196 109.951 108.800 -0.075 0.000 2.459 166 G HA2 -0.222 3.741 3.960 0.005 0.000 0.217 166 G HA3 -0.222 3.741 3.960 0.005 0.000 0.217 166 G C 1.685 176.566 174.900 -0.031 0.000 1.183 166 G CA 0.595 45.659 45.100 -0.059 0.000 0.776 166 G HN 0.268 nan 8.290 nan 0.000 0.552 167 L N 0.889 122.093 121.223 -0.031 0.000 2.265 167 L HA -0.073 4.270 4.340 0.005 0.000 0.215 167 L C 3.055 179.919 176.870 -0.010 0.000 1.117 167 L CA 1.036 55.867 54.840 -0.015 0.000 0.782 167 L CB -0.246 41.802 42.059 -0.019 0.000 0.914 167 L HN 0.365 nan 8.230 nan 0.000 0.441 168 S N -0.264 115.419 115.700 -0.030 0.000 2.383 168 S HA -0.150 4.323 4.470 0.005 0.000 0.227 168 S C 2.019 176.616 174.600 -0.004 0.000 1.026 168 S CA 1.384 59.565 58.200 -0.032 0.000 0.981 168 S CB -0.184 62.972 63.200 -0.072 0.000 0.818 168 S HN 0.370 nan 8.310 nan 0.000 0.472 169 V N 1.505 121.425 119.914 0.009 0.000 2.548 169 V HA -0.036 4.087 4.120 0.005 0.000 0.249 169 V C 2.513 178.716 176.094 0.181 0.000 1.055 169 V CA 2.422 64.773 62.300 0.084 0.000 1.065 169 V CB -1.838 30.044 31.823 0.098 0.000 0.681 169 V HN 0.770 nan 8.190 nan 0.000 0.462 170 T N -0.452 114.166 114.554 0.107 0.000 2.759 170 T HA -0.266 4.087 4.350 0.005 0.000 0.269 170 T C 1.940 176.704 174.700 0.106 0.000 1.042 170 T CA 2.082 64.241 62.100 0.099 0.000 1.140 170 T CB -0.837 68.055 68.868 0.039 0.000 0.864 170 T HN 0.543 nan 8.240 nan 0.000 0.455 171 L N 1.973 123.236 121.223 0.067 0.000 2.079 171 L HA 0.167 4.510 4.340 0.005 0.000 0.210 171 L C 2.664 179.567 176.870 0.054 0.000 1.081 171 L CA 2.159 57.030 54.840 0.052 0.000 0.752 171 L CB -1.155 40.921 42.059 0.028 0.000 0.896 171 L HN 0.408 nan 8.230 nan 0.000 0.433 172 G N -1.860 106.967 108.800 0.046 0.000 2.418 172 G HA2 -0.253 3.710 3.960 0.005 0.000 0.217 172 G HA3 -0.253 3.710 3.960 0.005 0.000 0.217 172 G C 1.486 176.336 174.900 -0.083 0.000 1.158 172 G CA 0.827 45.912 45.100 -0.025 0.000 0.771 172 G HN 0.587 nan 8.290 nan 0.000 0.545 173 H N -0.411 118.616 119.070 -0.072 0.000 2.421 173 H HA 0.005 4.564 4.556 0.005 0.000 0.298 173 H C 2.399 177.675 175.328 -0.088 0.000 1.087 173 H CA 0.695 56.669 56.048 -0.124 0.000 1.330 173 H CB 0.097 29.765 29.762 -0.156 0.000 1.388 173 H HN 0.147 nan 8.280 nan 0.000 0.526 174 L N 0.316 121.588 121.223 0.083 0.000 2.362 174 L HA -0.091 4.252 4.340 0.005 0.000 0.219 174 L C 2.083 179.038 176.870 0.142 0.000 1.134 174 L CA 0.876 55.763 54.840 0.078 0.000 0.807 174 L CB -0.349 41.763 42.059 0.087 0.000 0.927 174 L HN 0.078 nan 8.230 nan 0.000 0.447 175 V N -2.182 117.816 119.914 0.140 0.000 2.996 175 V HA 0.209 4.332 4.120 0.005 0.000 0.235 175 V C 2.318 178.572 176.094 0.266 0.000 1.205 175 V CA 0.919 63.377 62.300 0.262 0.000 1.225 175 V CB -0.346 31.612 31.823 0.225 0.000 0.995 175 V HN 0.334 nan 8.190 nan 0.000 0.484 176 G N 0.858 109.713 108.800 0.093 0.000 2.469 176 G HA2 -0.252 3.711 3.960 0.005 0.000 0.219 176 G HA3 -0.252 3.711 3.960 0.005 0.000 0.219 176 G C 1.519 176.422 174.900 0.005 0.000 1.150 176 G CA 1.348 46.468 45.100 0.034 0.000 0.763 176 G HN 0.463 nan 8.290 nan 0.000 0.561 177 I N -0.677 119.813 120.570 -0.132 0.000 2.194 177 I HA -0.249 3.924 4.170 0.005 0.000 0.246 177 I C 2.431 178.440 176.117 -0.180 0.000 1.093 177 I CA 1.252 62.421 61.300 -0.219 0.000 1.355 177 I CB -0.377 37.431 38.000 -0.319 0.000 1.046 177 I HN 0.216 nan 8.210 nan 0.000 0.413 178 Y N -0.563 119.706 120.300 -0.051 0.000 2.421 178 Y HA -0.186 4.367 4.550 0.005 0.000 0.292 178 Y C 2.149 177.896 175.900 -0.254 0.000 1.136 178 Y CA 0.901 58.895 58.100 -0.176 0.000 1.255 178 Y CB -0.171 38.128 38.460 -0.269 0.000 0.991 178 Y HN 0.030 nan 8.280 nan 0.000 0.552 179 F N -1.353 118.655 119.950 0.097 0.000 2.274 179 F HA -0.057 4.473 4.527 0.005 0.000 0.288 179 F C 2.184 178.008 175.800 0.041 0.000 1.069 179 F CA 1.474 59.510 58.000 0.060 0.000 1.343 179 F CB -0.347 38.676 39.000 0.039 0.000 1.089 179 F HN -0.081 nan 8.300 nan 0.000 0.517 180 T N -4.856 109.803 114.554 0.176 0.000 3.087 180 T HA 0.477 4.830 4.350 0.005 0.000 0.283 180 T C 1.468 176.106 174.700 -0.103 0.000 0.956 180 T CA 0.388 62.542 62.100 0.091 0.000 0.894 180 T CB 0.564 69.501 68.868 0.116 0.000 1.160 180 T HN 0.416 nan 8.240 nan 0.000 0.532 181 G N 0.856 109.585 108.800 -0.118 0.000 2.241 181 G HA2 -0.270 3.693 3.960 0.005 0.000 0.244 181 G HA3 -0.270 3.693 3.960 0.005 0.000 0.244 181 G C 0.532 175.253 174.900 -0.299 0.000 0.998 181 G CA -0.229 44.754 45.100 -0.196 0.000 0.621 181 G HN 1.745 nan 8.290 nan 0.000 0.519 182 C N -0.670 118.430 119.300 -0.333 0.000 1.583 182 C HA 0.161 4.624 4.460 0.005 0.000 0.238 182 C C 1.669 176.362 174.990 -0.495 0.000 0.598 182 C CA 0.893 59.631 59.018 -0.468 0.000 2.989 182 C CB -1.528 25.721 27.740 -0.818 0.000 1.999 182 C HN 2.049 nan 8.230 nan 0.000 0.457 183 S N 4.031 119.499 115.700 -0.387 0.000 2.612 183 S HA 0.329 4.802 4.470 0.005 0.000 0.193 183 S C 1.453 175.943 174.600 -0.184 0.000 0.898 183 S CA 1.386 59.403 58.200 -0.305 0.000 0.872 183 S CB -0.283 62.733 63.200 -0.305 0.000 0.843 183 S HN 1.525 nan 8.310 nan 0.000 0.611 184 M N 0.804 120.322 119.600 -0.137 0.000 2.872 184 M HA -0.168 4.315 4.480 0.005 0.000 0.183 184 M C -0.484 175.789 176.300 -0.045 0.000 0.631 184 M CA 0.679 55.928 55.300 -0.086 0.000 0.672 184 M CB -1.914 30.623 32.600 -0.104 0.000 2.432 184 M HN 0.534 nan 8.290 nan 0.000 0.376 185 N N -1.385 117.280 118.700 -0.058 0.000 3.466 185 N HA 0.209 4.952 4.740 0.005 0.000 0.217 185 N C -2.606 172.811 175.510 -0.154 0.000 1.265 185 N CA -0.846 52.179 53.050 -0.042 0.000 0.887 185 N CB 1.134 39.680 38.487 0.098 0.000 1.626 185 N HN -0.306 nan 8.380 nan 0.000 0.700 186 P HA -0.115 nan 4.420 nan 0.000 0.218 186 P C 0.928 177.861 177.300 -0.612 0.000 1.146 186 P CA 1.731 64.350 63.100 -0.801 0.000 0.820 186 P CB 0.421 31.543 31.700 -0.963 0.000 0.778 187 A N -0.621 122.065 122.820 -0.222 0.000 1.935 187 A HA -0.108 4.215 4.320 0.005 0.000 0.214 187 A C 2.351 179.979 177.584 0.073 0.000 1.178 187 A CA 0.742 52.783 52.037 0.005 0.000 0.640 187 A CB -0.884 18.169 19.000 0.089 0.000 0.825 187 A HN -0.027 nan 8.150 nan 0.000 0.447 188 R N 0.373 120.908 120.500 0.059 0.000 2.127 188 R HA -0.094 4.249 4.340 0.005 0.000 0.238 188 R C 1.850 178.144 176.300 -0.009 0.000 1.134 188 R CA 1.972 58.090 56.100 0.030 0.000 0.975 188 R CB -0.394 29.965 30.300 0.098 0.000 0.865 188 R HN 0.462 nan 8.270 nan 0.000 0.447 189 S N 0.255 115.940 115.700 -0.025 0.000 2.356 189 S HA -0.037 4.436 4.470 0.005 0.000 0.219 189 S C 1.456 176.227 174.600 0.285 0.000 1.036 189 S CA 0.627 58.848 58.200 0.036 0.000 0.965 189 S CB -0.380 62.796 63.200 -0.039 0.000 0.864 189 S HN 0.291 nan 8.310 nan 0.000 0.471 190 F N 2.910 122.956 119.950 0.160 0.000 2.120 190 F HA -0.075 4.454 4.527 0.004 0.000 0.300 190 F C 2.310 178.203 175.800 0.156 0.000 1.095 190 F CA 1.028 59.237 58.000 0.349 0.000 1.249 190 F CB -1.232 38.001 39.000 0.387 0.000 0.995 190 F HN 0.227 nan 8.300 nan 0.000 0.480 191 G N 0.950 109.806 108.800 0.092 0.000 2.545 191 G HA2 -0.268 3.695 3.960 0.005 0.000 0.217 191 G HA3 -0.268 3.695 3.960 0.005 0.000 0.217 191 G C -0.631 174.192 174.900 -0.129 0.000 1.218 191 G CA 1.148 46.222 45.100 -0.043 0.000 0.787 191 G HN 0.329 nan 8.290 nan 0.000 0.571 192 P HA -0.035 nan 4.420 nan 0.000 0.217 192 P C 2.093 179.260 177.300 -0.221 0.000 1.150 192 P CA 2.058 65.079 63.100 -0.132 0.000 0.832 192 P CB -0.226 31.413 31.700 -0.101 0.000 0.787 193 A N 0.310 122.928 122.820 -0.336 0.000 1.865 193 A HA -0.069 4.254 4.320 0.005 0.000 0.217 193 A C 1.659 178.806 177.584 -0.727 0.000 1.191 193 A CA 1.439 53.045 52.037 -0.719 0.000 0.623 193 A CB -1.534 16.763 19.000 -1.173 0.000 0.826 193 A HN 0.067 nan 8.150 nan 0.000 0.444 194 V N -1.512 118.070 119.914 -0.554 0.000 3.816 194 V HA 0.206 4.329 4.120 0.005 0.000 0.281 194 V C 1.927 177.883 176.094 -0.230 0.000 1.027 194 V CA 0.498 62.618 62.300 -0.300 0.000 1.032 194 V CB 0.619 32.198 31.823 -0.406 0.000 1.226 194 V HN 0.717 nan 8.190 nan 0.000 0.448 195 V N -2.209 117.594 119.914 -0.185 0.000 0.665 195 V HA -0.344 3.779 4.120 0.005 0.000 0.092 195 V C 0.772 176.715 176.094 -0.253 0.000 1.146 195 V CA 2.115 64.280 62.300 -0.225 0.000 3.179 195 V CB -1.592 30.117 31.823 -0.190 0.000 0.385 195 V HN 0.793 nan 8.190 nan 0.000 0.368 196 M N 1.720 121.205 119.600 -0.191 0.000 2.207 196 M HA 0.252 4.735 4.480 0.005 0.000 0.311 196 M C 0.585 176.812 176.300 -0.122 0.000 1.127 196 M CA 0.617 55.841 55.300 -0.127 0.000 1.181 196 M CB -0.692 31.865 32.600 -0.072 0.000 1.409 196 M HN 0.846 nan 8.290 nan 0.000 0.461 197 N N 1.200 119.865 118.700 -0.059 0.000 2.914 197 N HA 0.224 4.967 4.740 0.005 0.000 0.304 197 N C -1.205 174.330 175.510 0.042 0.000 1.727 197 N CA -0.313 52.741 53.050 0.006 0.000 0.986 197 N CB 0.328 38.834 38.487 0.032 0.000 1.297 197 N HN 0.585 nan 8.380 nan 0.000 0.490 198 R N 1.786 122.240 120.500 -0.077 0.000 2.320 198 R HA 0.435 4.778 4.340 0.005 0.000 0.319 198 R C -1.576 174.576 176.300 -0.246 0.000 0.969 198 R CA -0.380 55.672 56.100 -0.080 0.000 0.857 198 R CB 0.251 30.496 30.300 -0.091 0.000 1.160 198 R HN 0.160 nan 8.270 nan 0.000 0.491 199 F N 2.600 122.549 119.950 -0.001 0.000 2.539 199 F HA 0.278 4.808 4.527 0.005 0.000 0.328 199 F C 0.241 176.086 175.800 0.075 0.000 1.148 199 F CA -0.556 57.434 58.000 -0.018 0.000 0.940 199 F CB 2.114 41.067 39.000 -0.078 0.000 1.194 199 F HN 0.470 nan 8.300 nan 0.000 0.438 200 S N 3.033 118.909 115.700 0.294 0.000 2.632 200 S HA 0.442 4.915 4.470 0.005 0.000 0.271 200 S C -1.959 172.810 174.600 0.280 0.000 1.260 200 S CA -1.154 57.198 58.200 0.252 0.000 1.010 200 S CB 1.524 64.864 63.200 0.233 0.000 0.965 200 S HN 0.361 nan 8.310 nan 0.000 0.534 201 P HA 0.045 nan 4.420 nan 0.000 0.221 201 P C 1.075 178.570 177.300 0.325 0.000 1.145 201 P CA 1.404 64.647 63.100 0.238 0.000 0.795 201 P CB -0.158 31.647 31.700 0.176 0.000 0.775 202 A N -1.484 121.439 122.820 0.171 0.000 2.178 202 A HA -0.092 4.231 4.320 0.005 0.000 0.211 202 A C 2.006 179.282 177.584 -0.512 0.000 1.157 202 A CA 0.668 52.630 52.037 -0.125 0.000 0.780 202 A CB -1.441 17.442 19.000 -0.195 0.000 0.828 202 A HN 0.170 nan 8.150 nan 0.000 0.476 203 H N 0.341 119.311 119.070 -0.167 0.000 2.400 203 H HA -0.251 4.308 4.556 0.005 0.000 0.295 203 H C 1.895 177.234 175.328 0.018 0.000 1.118 203 H CA 2.731 58.775 56.048 -0.006 0.000 1.256 203 H CB -0.272 29.782 29.762 0.487 0.000 1.365 203 H HN 0.834 nan 8.280 nan 0.000 0.502 204 W N -0.017 121.298 121.300 0.025 0.000 2.350 204 W HA -0.137 4.526 4.660 0.005 0.000 0.289 204 W C 1.372 177.872 176.519 -0.031 0.000 1.215 204 W CA 1.103 58.460 57.345 0.021 0.000 1.236 204 W CB -1.276 28.179 29.460 -0.008 0.000 1.130 204 W HN 0.096 nan 8.180 nan 0.000 0.541 205 V N 1.486 120.564 119.914 -1.392 0.000 2.594 205 V HA -0.306 3.817 4.120 0.005 0.000 0.253 205 V C 2.140 177.939 176.094 -0.492 0.000 1.069 205 V CA 1.667 63.175 62.300 -1.320 0.000 1.082 205 V CB -1.148 29.828 31.823 -1.412 0.000 0.680 205 V HN -0.047 nan 8.190 nan 0.000 0.469 206 F N -1.818 117.989 119.950 -0.240 0.000 2.661 206 F HA 0.047 4.577 4.527 0.005 0.000 0.298 206 F C 1.716 177.384 175.800 -0.219 0.000 1.137 206 F CA -0.169 57.699 58.000 -0.220 0.000 1.454 206 F CB -0.829 38.019 39.000 -0.254 0.000 1.103 206 F HN 0.245 nan 8.300 nan 0.000 0.577 207 W N -1.286 119.995 121.300 -0.033 0.000 2.630 207 W HA 0.131 4.794 4.660 0.005 0.000 0.275 207 W C 2.208 178.754 176.519 0.046 0.000 1.192 207 W CA 0.584 57.939 57.345 0.016 0.000 1.410 207 W CB -0.850 28.622 29.460 0.020 0.000 1.075 207 W HN -0.347 nan 8.180 nan 0.000 0.581 208 V N 0.368 120.450 119.914 0.279 0.000 2.273 208 V HA -0.081 4.042 4.120 0.005 0.000 0.242 208 V C 2.360 178.538 176.094 0.140 0.000 1.035 208 V CA 2.204 64.647 62.300 0.240 0.000 1.013 208 V CB -1.534 30.500 31.823 0.351 0.000 0.652 208 V HN 0.266 nan 8.190 nan 0.000 0.452 209 G N 0.891 109.722 108.800 0.052 0.000 2.459 209 G HA2 -0.197 3.766 3.960 0.005 0.000 0.217 209 G HA3 -0.197 3.766 3.960 0.005 0.000 0.217 209 G C -0.257 174.672 174.900 0.049 0.000 1.183 209 G CA 1.302 46.418 45.100 0.026 0.000 0.776 209 G HN 0.502 nan 8.290 nan 0.000 0.552 210 P HA -0.085 nan 4.420 nan 0.000 0.213 210 P C 1.967 179.312 177.300 0.076 0.000 1.170 210 P CA 0.920 64.043 63.100 0.038 0.000 0.902 210 P CB -0.146 31.555 31.700 0.002 0.000 0.789 211 I N -1.212 119.422 120.570 0.107 0.000 2.208 211 I HA -0.212 3.960 4.170 0.005 0.000 0.245 211 I C 2.328 178.529 176.117 0.141 0.000 1.097 211 I CA 1.350 62.730 61.300 0.134 0.000 1.363 211 I CB -0.839 37.264 38.000 0.171 0.000 1.051 211 I HN -0.196 nan 8.210 nan 0.000 0.413 212 V N 0.940 120.936 119.914 0.137 0.000 2.407 212 V HA -0.213 3.910 4.120 0.005 0.000 0.248 212 V C 2.506 178.695 176.094 0.160 0.000 1.055 212 V CA 2.160 64.543 62.300 0.138 0.000 1.049 212 V CB -1.260 30.637 31.823 0.123 0.000 0.662 212 V HN 0.590 nan 8.190 nan 0.000 0.455 213 G N -0.487 108.406 108.800 0.156 0.000 2.414 213 G HA2 -0.199 3.764 3.960 0.005 0.000 0.215 213 G HA3 -0.199 3.764 3.960 0.005 0.000 0.215 213 G C 1.813 176.864 174.900 0.252 0.000 1.188 213 G CA 1.013 46.242 45.100 0.215 0.000 0.783 213 G HN 0.588 nan 8.290 nan 0.000 0.537 214 A N 0.134 123.047 122.820 0.155 0.000 1.873 214 A HA -0.027 4.296 4.320 0.005 0.000 0.218 214 A C 2.614 180.336 177.584 0.230 0.000 1.193 214 A CA 2.215 54.339 52.037 0.145 0.000 0.629 214 A CB -0.862 18.211 19.000 0.121 0.000 0.826 214 A HN 0.312 nan 8.150 nan 0.000 0.447 215 V N 0.026 120.066 119.914 0.210 0.000 2.427 215 V HA -0.223 3.900 4.120 0.005 0.000 0.248 215 V C 2.537 178.771 176.094 0.234 0.000 1.051 215 V CA 1.735 64.159 62.300 0.207 0.000 1.048 215 V CB -0.742 31.183 31.823 0.170 0.000 0.666 215 V HN 0.550 nan 8.190 nan 0.000 0.456 216 L N 0.123 121.506 121.223 0.266 0.000 2.042 216 L HA -0.191 4.151 4.340 0.005 0.000 0.210 216 L C 2.733 179.842 176.870 0.399 0.000 1.076 216 L CA 1.652 56.689 54.840 0.329 0.000 0.749 216 L CB -0.760 41.508 42.059 0.348 0.000 0.893 216 L HN 0.380 nan 8.230 nan 0.000 0.432 217 A N -0.097 122.911 122.820 0.314 0.000 1.902 217 A HA -0.157 4.166 4.320 0.005 0.000 0.217 217 A C 2.524 180.248 177.584 0.234 0.000 1.181 217 A CA 1.657 53.710 52.037 0.025 0.000 0.623 217 A CB -0.661 18.135 19.000 -0.340 0.000 0.818 217 A HN 0.408 nan 8.150 nan 0.000 0.443 218 A N -0.238 122.756 122.820 0.290 0.000 1.933 218 A HA -0.067 4.256 4.320 0.005 0.000 0.218 218 A C 2.066 179.717 177.584 0.112 0.000 1.175 218 A CA 1.582 53.669 52.037 0.084 0.000 0.628 218 A CB -0.560 18.483 19.000 0.071 0.000 0.814 218 A HN 0.488 nan 8.150 nan 0.000 0.444 219 I N -0.867 119.822 120.570 0.198 0.000 2.439 219 I HA -0.153 4.019 4.170 0.005 0.000 0.251 219 I C 2.323 178.579 176.117 0.231 0.000 1.139 219 I CA 0.764 62.235 61.300 0.286 0.000 1.438 219 I CB -0.145 38.034 38.000 0.298 0.000 1.085 219 I HN 0.434 nan 8.210 nan 0.000 0.427 220 L N -0.004 121.344 121.223 0.208 0.000 2.007 220 L HA -0.216 4.127 4.340 0.005 0.000 0.205 220 L C 2.450 179.379 176.870 0.098 0.000 1.073 220 L CA 1.907 56.856 54.840 0.181 0.000 0.744 220 L CB -1.091 41.125 42.059 0.262 0.000 0.898 220 L HN 0.185 nan 8.230 nan 0.000 0.435 221 Y N -0.130 120.128 120.300 -0.071 0.000 2.030 221 Y HA -0.306 4.247 4.550 0.004 0.000 0.274 221 Y C 2.245 178.002 175.900 -0.238 0.000 1.153 221 Y CA 2.464 60.452 58.100 -0.187 0.000 1.115 221 Y CB -0.700 37.509 38.460 -0.418 0.000 0.969 221 Y HN 0.231 nan 8.280 nan 0.000 0.488 222 F N -2.470 117.423 119.950 -0.095 0.000 2.502 222 F HA -0.154 4.375 4.527 0.004 0.000 0.298 222 F C 0.798 176.345 175.800 -0.422 0.000 1.111 222 F CA 0.643 58.425 58.000 -0.364 0.000 1.445 222 F CB -0.008 38.603 39.000 -0.648 0.000 1.081 222 F HN 0.137 nan 8.300 nan 0.000 0.558 223 Y N -2.495 117.866 120.300 0.101 0.000 2.540 223 Y HA 0.273 4.826 4.550 0.005 0.000 0.257 223 Y C 1.340 177.229 175.900 -0.019 0.000 1.090 223 Y CA -0.614 57.511 58.100 0.042 0.000 1.242 223 Y CB 0.115 38.609 38.460 0.055 0.000 1.325 223 Y HN -0.101 nan 8.280 nan 0.000 0.544 224 L N -1.540 119.717 121.223 0.057 0.000 2.641 224 L HA 0.155 4.498 4.340 0.005 0.000 0.207 224 L C 1.560 178.315 176.870 -0.192 0.000 1.049 224 L CA 0.536 55.361 54.840 -0.026 0.000 0.866 224 L CB -0.052 42.016 42.059 0.015 0.000 1.264 224 L HN 0.116 nan 8.230 nan 0.000 0.483 225 L N -1.101 119.918 121.223 -0.340 0.000 2.121 225 L HA 0.044 4.387 4.340 0.005 0.000 0.200 225 L C 0.278 176.422 176.870 -1.210 0.000 1.077 225 L CA 1.141 55.507 54.840 -0.790 0.000 0.766 225 L CB -0.025 41.559 42.059 -0.793 0.000 0.931 225 L HN 0.049 nan 8.230 nan 0.000 0.452 226 F N 1.018 120.722 119.950 -0.411 0.000 2.523 226 F HA 0.364 4.895 4.527 0.006 0.000 0.322 226 F C -2.279 173.393 175.800 -0.212 0.000 1.361 226 F CA -2.435 55.344 58.000 -0.369 0.000 1.151 226 F CB -0.036 38.598 39.000 -0.610 0.000 1.391 226 F HN -0.113 nan 8.300 nan 0.000 0.566 227 P HA 0.175 nan 4.420 nan 0.000 0.274 227 P C -0.544 176.810 177.300 0.091 0.000 1.231 227 P CA -0.209 62.940 63.100 0.081 0.000 0.790 227 P CB 1.387 33.144 31.700 0.096 0.000 0.951 228 N N -0.527 118.235 118.700 0.104 0.000 2.592 228 N HA 0.359 5.102 4.740 0.005 0.000 0.292 228 N C -1.056 174.497 175.510 0.072 0.000 1.260 228 N CA -0.935 52.165 53.050 0.084 0.000 0.910 228 N CB 0.303 38.837 38.487 0.078 0.000 1.257 228 N HN 0.270 nan 8.380 nan 0.000 0.569 229 S N -0.036 115.700 115.700 0.061 0.000 2.594 229 S HA 0.603 5.075 4.470 0.005 0.000 0.322 229 S C -0.712 173.921 174.600 0.055 0.000 1.085 229 S CA -0.863 57.368 58.200 0.052 0.000 1.116 229 S CB 0.088 63.315 63.200 0.046 0.000 0.979 229 S HN 0.414 nan 8.310 nan 0.000 0.465 230 L N 2.104 123.355 121.223 0.047 0.000 2.359 230 L HA 0.665 5.007 4.340 0.005 0.000 0.256 230 L C 0.623 177.518 176.870 0.042 0.000 1.026 230 L CA -0.538 54.333 54.840 0.052 0.000 0.828 230 L CB 1.970 44.038 42.059 0.014 0.000 1.406 230 L HN 0.831 nan 8.230 nan 0.000 0.413 231 S N 0.332 116.067 115.700 0.058 0.000 2.601 231 S HA 0.383 4.856 4.470 0.005 0.000 0.271 231 S C 1.317 175.936 174.600 0.030 0.000 1.305 231 S CA -0.599 57.628 58.200 0.044 0.000 1.022 231 S CB 0.716 63.950 63.200 0.056 0.000 0.940 231 S HN 0.528 nan 8.310 nan 0.000 0.525 232 L N 1.771 123.004 121.223 0.017 0.000 2.127 232 L HA -0.146 4.197 4.340 0.005 0.000 0.211 232 L C 2.785 179.666 176.870 0.019 0.000 1.089 232 L CA 1.448 56.292 54.840 0.007 0.000 0.757 232 L CB -1.100 40.959 42.059 0.000 0.000 0.899 232 L HN 0.816 nan 8.230 nan 0.000 0.434 233 S N -0.101 115.621 115.700 0.036 0.000 2.356 233 S HA -0.188 4.285 4.470 0.005 0.000 0.223 233 S C 1.741 176.395 174.600 0.091 0.000 1.032 233 S CA 1.299 59.530 58.200 0.052 0.000 1.005 233 S CB -0.299 62.932 63.200 0.052 0.000 0.867 233 S HN 0.507 nan 8.310 nan 0.000 0.449 234 E N 1.161 121.435 120.200 0.124 0.000 2.106 234 E HA -0.051 4.302 4.350 0.005 0.000 0.192 234 E C 2.421 179.021 176.600 0.001 0.000 0.984 234 E CA 0.590 57.123 56.400 0.221 0.000 0.806 234 E CB -0.135 29.746 29.700 0.301 0.000 0.750 234 E HN 0.383 nan 8.360 nan 0.000 0.458 235 R N 0.571 121.053 120.500 -0.030 0.000 2.081 235 R HA -0.102 4.241 4.340 0.005 0.000 0.235 235 R C 2.456 178.734 176.300 -0.038 0.000 1.131 235 R CA 1.014 57.073 56.100 -0.069 0.000 0.960 235 R CB -0.397 29.881 30.300 -0.036 0.000 0.856 235 R HN 0.072 nan 8.270 nan 0.000 0.436 236 V N 1.080 120.995 119.914 0.001 0.000 2.343 236 V HA -0.255 3.867 4.120 0.005 0.000 0.247 236 V C 2.494 178.604 176.094 0.028 0.000 1.051 236 V CA 1.938 64.245 62.300 0.012 0.000 1.036 236 V CB -0.696 31.138 31.823 0.019 0.000 0.654 236 V HN 0.404 nan 8.190 nan 0.000 0.451 237 A N 0.430 123.291 122.820 0.068 0.000 1.917 237 A HA -0.208 4.114 4.320 0.005 0.000 0.219 237 A C 2.111 179.758 177.584 0.105 0.000 1.182 237 A CA 2.129 54.240 52.037 0.124 0.000 0.633 237 A CB -0.536 18.621 19.000 0.262 0.000 0.819 237 A HN 0.506 nan 8.150 nan 0.000 0.448 238 I N -0.337 120.239 120.570 0.009 0.000 2.091 238 I HA -0.298 3.875 4.170 0.005 0.000 0.239 238 I C 2.395 178.509 176.117 -0.006 0.000 1.061 238 I CA 1.893 63.163 61.300 -0.049 0.000 1.317 238 I CB -1.212 36.681 38.000 -0.177 0.000 1.031 238 I HN 0.278 nan 8.210 nan 0.000 0.401 239 I N 0.970 121.533 120.570 -0.010 0.000 2.361 239 I HA -0.236 3.936 4.170 0.005 0.000 0.251 239 I C 2.146 178.274 176.117 0.019 0.000 1.133 239 I CA 1.312 62.615 61.300 0.005 0.000 1.413 239 I CB -0.373 37.628 38.000 0.002 0.000 1.073 239 I HN 0.217 nan 8.210 nan 0.000 0.424 240 K N 0.819 121.232 120.400 0.023 0.000 2.404 240 K HA 0.271 4.594 4.320 0.005 0.000 0.194 240 K C 1.286 177.900 176.600 0.024 0.000 1.023 240 K CA 0.806 57.106 56.287 0.022 0.000 1.094 240 K CB -0.061 32.451 32.500 0.020 0.000 0.841 240 K HN 0.355 nan 8.250 nan 0.000 0.523 241 G N 1.456 110.279 108.800 0.037 0.000 2.176 241 G HA2 -0.268 3.694 3.960 0.005 0.000 0.252 241 G HA3 -0.268 3.694 3.960 0.005 0.000 0.252 241 G C 0.706 175.633 174.900 0.045 0.000 1.024 241 G CA 0.994 46.117 45.100 0.039 0.000 0.755 241 G HN 0.311 nan 8.290 nan 0.000 0.507 242 T N -1.462 113.134 114.554 0.071 0.000 3.023 242 T HA 0.111 4.464 4.350 0.005 0.000 0.249 242 T C 1.759 176.511 174.700 0.087 0.000 1.050 242 T CA 1.092 63.227 62.100 0.058 0.000 1.088 242 T CB -0.028 68.867 68.868 0.045 0.000 0.946 242 T HN 0.454 nan 8.240 nan 0.000 0.480 243 Y N 2.324 122.624 120.300 -0.000 0.000 2.133 243 Y HA -0.155 4.397 4.550 0.004 0.000 0.279 243 Y C 0.596 176.500 175.900 0.006 0.000 1.209 243 Y CA 1.706 59.809 58.100 0.004 0.000 1.152 243 Y CB 0.256 38.719 38.460 0.006 0.000 0.961 243 Y HN 0.141 nan 8.280 nan 0.000 0.512 244 E N -2.365 117.879 120.200 0.073 0.000 2.356 244 E HA 0.216 4.569 4.350 0.005 0.000 0.279 244 E C -2.614 174.028 176.600 0.070 0.000 1.204 244 E CA -0.748 55.655 56.400 0.006 0.000 0.943 244 E CB -0.127 29.526 29.700 -0.079 0.000 1.184 244 E HN -0.063 nan 8.360 nan 0.000 0.420 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.138 63.100 0.063 0.000 0.800 245 P CB 0.000 31.726 31.700 0.044 0.000 0.726