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 2b7u_1_A DATA FIRST_RESID 4 DATA SEQUENCE KAMTVKFTVE LDIERLTGQT YTDFIKNLRR SLATWYLHGV PVLPLYNQEA DATA SEQUENCE DPRGFDLKLT FRGQVTTVRI HRDDLVLRGY QMQGAGKWLE LERPSXXXGH DATA SEQUENCE LIEGSELLEF GPSYEELAAA AQQDILDISY NKNALQDAVS KLAVSTNTRD DATA SEQUENCE RARSLIVVSQ MFCEATRFVD IANHFAFNLE SSEPVKLPQW MQNDLEKNWV DATA SEQUENCE RFSFMILKSN ADPcYKFEPQ TIYGKIIKTA DELLNFLGIV EQHPDTRSPP DATA SEQUENCE cAAG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.582 176.600 -0.030 0.000 0.988 4 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 4 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 5 A N 5.389 128.181 122.820 -0.048 0.000 2.462 5 A HA 0.491 4.811 4.320 -0.001 0.000 0.243 5 A C 0.670 178.201 177.584 -0.088 0.000 1.076 5 A CA -0.263 51.727 52.037 -0.078 0.000 0.773 5 A CB -0.161 18.777 19.000 -0.103 0.000 1.010 5 A HN 0.843 nan 8.150 nan 0.000 0.493 6 M N 2.299 121.826 119.600 -0.122 0.000 2.239 6 M HA 0.349 4.828 4.480 -0.001 0.000 0.348 6 M C 0.202 176.416 176.300 -0.144 0.000 1.239 6 M CA 0.117 55.337 55.300 -0.134 0.000 1.114 6 M CB -0.359 32.111 32.600 -0.217 0.000 1.641 6 M HN 0.689 nan 8.290 nan 0.000 0.453 7 T N 0.786 115.281 114.554 -0.100 0.000 2.816 7 T HA 0.448 4.797 4.350 -0.001 0.000 0.282 7 T C -0.022 174.615 174.700 -0.104 0.000 0.993 7 T CA -0.992 61.057 62.100 -0.086 0.000 0.994 7 T CB 1.794 70.638 68.868 -0.039 0.000 1.025 7 T HN 0.708 nan 8.240 nan 0.000 0.529 8 V N 2.223 122.086 119.914 -0.086 0.000 2.293 8 V HA 0.331 4.451 4.120 -0.001 0.000 0.275 8 V C 0.605 176.684 176.094 -0.026 0.000 1.021 8 V CA -0.754 61.493 62.300 -0.089 0.000 0.815 8 V CB 0.517 32.283 31.823 -0.094 0.000 1.025 8 V HN 0.752 nan 8.190 nan 0.000 0.448 9 K N 5.814 126.207 120.400 -0.012 0.000 2.097 9 K HA 0.094 4.413 4.320 -0.001 0.000 0.206 9 K C 0.200 176.937 176.600 0.229 0.000 1.049 9 K CA 1.616 57.969 56.287 0.111 0.000 0.933 9 K CB -0.317 32.303 32.500 0.199 0.000 0.717 9 K HN 0.815 nan 8.250 nan 0.000 0.442 10 F N -3.488 116.526 119.950 0.107 0.000 2.773 10 F HA 0.498 5.024 4.527 -0.001 0.000 0.314 10 F C -1.183 174.708 175.800 0.151 0.000 1.160 10 F CA -1.194 56.863 58.000 0.095 0.000 0.920 10 F CB 1.073 40.102 39.000 0.050 0.000 1.323 10 F HN -0.346 nan 8.300 nan 0.000 0.457 11 T N 2.082 116.835 114.554 0.332 0.000 2.848 11 T HA 0.668 5.017 4.350 -0.001 0.000 0.285 11 T C -0.935 173.987 174.700 0.370 0.000 0.995 11 T CA -0.635 61.621 62.100 0.260 0.000 0.970 11 T CB 1.637 70.606 68.868 0.167 0.000 0.976 11 T HN 1.003 nan 8.240 nan 0.000 0.441 12 V N 0.628 120.769 119.914 0.378 0.000 2.715 12 V HA 0.848 4.968 4.120 -0.001 0.000 0.310 12 V C -0.582 175.725 176.094 0.353 0.000 1.054 12 V CA -0.960 61.559 62.300 0.365 0.000 0.928 12 V CB 1.980 34.003 31.823 0.334 0.000 1.007 12 V HN 0.949 nan 8.190 nan 0.000 0.437 13 E N 2.407 122.821 120.200 0.356 0.000 2.256 13 E HA 0.683 5.032 4.350 -0.001 0.000 0.268 13 E C -2.204 174.491 176.600 0.158 0.000 0.877 13 E CA -0.873 55.652 56.400 0.208 0.000 0.757 13 E CB 2.455 32.239 29.700 0.139 0.000 1.183 13 E HN 0.797 nan 8.360 nan 0.000 0.418 14 L N 3.981 125.162 121.223 -0.070 0.000 2.410 14 L HA 0.428 4.767 4.340 -0.001 0.000 0.270 14 L C -1.255 175.563 176.870 -0.087 0.000 0.983 14 L CA -0.472 54.237 54.840 -0.218 0.000 0.822 14 L CB 1.843 43.467 42.059 -0.726 0.000 1.285 14 L HN 0.589 nan 8.230 nan 0.000 0.409 15 D N 4.394 124.785 120.400 -0.014 0.000 2.225 15 D HA 0.182 4.822 4.640 -0.001 0.000 0.248 15 D C 0.797 177.135 176.300 0.063 0.000 1.096 15 D CA -0.400 53.625 54.000 0.042 0.000 0.863 15 D CB 1.324 42.160 40.800 0.060 0.000 1.156 15 D HN 0.495 nan 8.370 nan 0.000 0.450 16 I N 3.111 123.750 120.570 0.114 0.000 2.876 16 I HA -0.087 4.082 4.170 -0.001 0.000 0.264 16 I C 2.104 178.303 176.117 0.137 0.000 1.204 16 I CA 0.492 61.840 61.300 0.080 0.000 1.485 16 I CB -0.895 37.090 38.000 -0.025 0.000 1.103 16 I HN 0.623 nan 8.210 nan 0.000 0.446 17 E N 1.884 122.265 120.200 0.302 0.000 2.051 17 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 17 E C 2.025 178.721 176.600 0.161 0.000 0.991 17 E CA 1.148 57.749 56.400 0.336 0.000 0.799 17 E CB 0.074 29.927 29.700 0.256 0.000 0.748 17 E HN 0.240 nan 8.360 nan 0.000 0.449 18 R N 1.286 121.852 120.500 0.110 0.000 2.388 18 R HA 0.150 4.489 4.340 -0.001 0.000 0.247 18 R C 0.294 176.635 176.300 0.068 0.000 0.931 18 R CA -0.169 55.977 56.100 0.077 0.000 1.082 18 R CB -1.069 29.270 30.300 0.065 0.000 1.135 18 R HN 0.207 nan 8.270 nan 0.000 0.525 19 L N 2.931 124.192 121.223 0.064 0.000 2.499 19 L HA 0.047 4.386 4.340 -0.001 0.000 0.273 19 L C 0.072 176.975 176.870 0.054 0.000 1.195 19 L CA 0.793 55.670 54.840 0.063 0.000 0.882 19 L CB 0.718 42.800 42.059 0.039 0.000 1.133 19 L HN 0.413 nan 8.230 nan 0.000 0.483 20 T N 0.006 114.610 114.554 0.084 0.000 2.926 20 T HA 0.413 4.762 4.350 -0.001 0.000 0.289 20 T C 1.132 175.906 174.700 0.124 0.000 1.054 20 T CA -0.202 61.945 62.100 0.079 0.000 1.015 20 T CB 1.608 70.523 68.868 0.079 0.000 1.167 20 T HN 0.570 nan 8.240 nan 0.000 0.526 21 G N 0.189 109.061 108.800 0.120 0.000 2.469 21 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 21 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 21 G C 1.280 176.324 174.900 0.241 0.000 1.150 21 G CA 0.969 46.184 45.100 0.191 0.000 0.763 21 G HN 0.644 nan 8.290 nan 0.000 0.561 22 Q N 0.139 120.045 119.800 0.177 0.000 2.046 22 Q HA -0.031 4.309 4.340 -0.001 0.000 0.200 22 Q C 2.991 179.090 176.000 0.165 0.000 0.975 22 Q CA 1.921 57.819 55.803 0.158 0.000 0.836 22 Q CB -0.917 27.888 28.738 0.113 0.000 0.896 22 Q HN 0.648 nan 8.270 nan 0.000 0.428 23 T N -2.401 112.254 114.554 0.168 0.000 2.951 23 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 23 T C 1.750 176.595 174.700 0.242 0.000 1.073 23 T CA 0.960 63.165 62.100 0.176 0.000 1.134 23 T CB -0.553 68.403 68.868 0.146 0.000 0.884 23 T HN 0.299 nan 8.240 nan 0.000 0.479 24 Y N 2.576 122.950 120.300 0.123 0.000 2.145 24 Y HA -0.092 4.457 4.550 -0.001 0.000 0.286 24 Y C 2.554 178.564 175.900 0.183 0.000 1.145 24 Y CA 1.902 60.086 58.100 0.140 0.000 1.148 24 Y CB -0.872 37.625 38.460 0.062 0.000 0.981 24 Y HN 0.184 nan 8.280 nan 0.000 0.507 25 T N 0.654 115.283 114.554 0.124 0.000 2.720 25 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 25 T C 1.343 176.047 174.700 0.008 0.000 1.037 25 T CA 1.680 63.784 62.100 0.006 0.000 1.144 25 T CB -0.437 68.502 68.868 0.119 0.000 0.864 25 T HN 0.415 nan 8.240 nan 0.000 0.444 26 D N 0.474 120.923 120.400 0.082 0.000 2.123 26 D HA -0.078 4.561 4.640 -0.001 0.000 0.196 26 D C 1.711 178.059 176.300 0.081 0.000 0.992 26 D CA 0.838 54.885 54.000 0.078 0.000 0.833 26 D CB -0.527 40.337 40.800 0.108 0.000 0.954 26 D HN 0.359 nan 8.370 nan 0.000 0.455 27 F N 1.305 121.248 119.950 -0.011 0.000 2.102 27 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 27 F C 2.133 177.917 175.800 -0.026 0.000 1.105 27 F CA 1.011 59.019 58.000 0.013 0.000 1.239 27 F CB -0.010 39.041 39.000 0.086 0.000 0.991 27 F HN -0.154 nan 8.300 nan 0.000 0.474 28 I N 0.542 121.097 120.570 -0.025 0.000 2.226 28 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 28 I C 2.217 178.251 176.117 -0.138 0.000 1.100 28 I CA 1.451 62.678 61.300 -0.121 0.000 1.374 28 I CB -1.332 36.529 38.000 -0.232 0.000 1.057 28 I HN 0.201 nan 8.210 nan 0.000 0.413 29 K N 0.660 120.997 120.400 -0.104 0.000 2.057 29 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 29 K C 1.849 178.383 176.600 -0.110 0.000 1.049 29 K CA 1.336 57.576 56.287 -0.077 0.000 0.931 29 K CB -0.136 32.341 32.500 -0.038 0.000 0.714 29 K HN 0.292 nan 8.250 nan 0.000 0.440 30 N N 1.072 119.680 118.700 -0.152 0.000 2.188 30 N HA -0.148 4.592 4.740 -0.001 0.000 0.184 30 N C 1.699 177.042 175.510 -0.278 0.000 1.018 30 N CA 0.784 53.717 53.050 -0.195 0.000 0.858 30 N CB -0.247 38.122 38.487 -0.197 0.000 0.989 30 N HN 0.059 nan 8.380 nan 0.000 0.426 31 L N 1.705 122.713 121.223 -0.358 0.000 2.056 31 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 31 L C 2.088 178.811 176.870 -0.244 0.000 1.078 31 L CA 1.469 56.102 54.840 -0.345 0.000 0.749 31 L CB -0.404 41.456 42.059 -0.332 0.000 0.901 31 L HN -0.013 nan 8.230 nan 0.000 0.433 32 R N -0.784 119.614 120.500 -0.170 0.000 2.091 32 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 32 R C 2.463 178.691 176.300 -0.121 0.000 1.136 32 R CA 1.777 57.803 56.100 -0.122 0.000 0.959 32 R CB -0.485 29.772 30.300 -0.073 0.000 0.856 32 R HN 0.367 nan 8.270 nan 0.000 0.437 33 R N 0.379 120.818 120.500 -0.100 0.000 2.081 33 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 33 R C 1.999 178.207 176.300 -0.153 0.000 1.131 33 R CA 1.811 57.881 56.100 -0.049 0.000 0.960 33 R CB -0.054 30.221 30.300 -0.041 0.000 0.856 33 R HN 0.095 nan 8.270 nan 0.000 0.436 34 S N 0.692 116.209 115.700 -0.305 0.000 2.402 34 S HA -0.051 4.418 4.470 -0.001 0.000 0.229 34 S C 1.731 176.043 174.600 -0.480 0.000 1.021 34 S CA 0.922 58.784 58.200 -0.564 0.000 0.974 34 S CB -0.028 62.577 63.200 -0.992 0.000 0.800 34 S HN 0.300 nan 8.310 nan 0.000 0.484 35 L N 0.917 121.972 121.223 -0.279 0.000 2.341 35 L HA 0.189 4.528 4.340 -0.001 0.000 0.214 35 L C 1.194 178.010 176.870 -0.090 0.000 1.115 35 L CA -0.148 54.622 54.840 -0.116 0.000 0.820 35 L CB -0.511 41.476 42.059 -0.119 0.000 0.944 35 L HN 0.167 nan 8.230 nan 0.000 0.452 36 A N 0.087 122.811 122.820 -0.160 0.000 2.498 36 A HA 0.210 4.529 4.320 -0.001 0.000 0.239 36 A C 1.316 178.836 177.584 -0.107 0.000 1.068 36 A CA 0.637 52.523 52.037 -0.252 0.000 0.766 36 A CB 0.207 18.917 19.000 -0.484 0.000 1.003 36 A HN 0.389 nan 8.150 nan 0.000 0.497 37 T N -0.656 113.865 114.554 -0.055 0.000 3.046 37 T HA 0.285 4.635 4.350 -0.001 0.000 0.242 37 T C 0.534 175.371 174.700 0.228 0.000 1.018 37 T CA 0.779 62.979 62.100 0.167 0.000 1.131 37 T CB -0.045 69.068 68.868 0.408 0.000 0.904 37 T HN 1.200 nan 8.240 nan 0.000 0.459 38 W N -0.175 121.028 121.300 -0.162 0.000 2.961 38 W HA 0.695 5.355 4.660 -0.001 0.000 0.368 38 W C -2.409 173.919 176.519 -0.318 0.000 1.213 38 W CA -1.987 55.300 57.345 -0.096 0.000 1.173 38 W CB 0.370 29.820 29.460 -0.017 0.000 1.487 38 W HN -0.041 nan 8.180 nan 0.000 0.585 39 Y N 1.112 121.423 120.300 0.019 0.000 2.477 39 Y HA 0.580 5.129 4.550 -0.001 0.000 0.347 39 Y C -0.627 175.135 175.900 -0.230 0.000 0.981 39 Y CA -1.113 56.861 58.100 -0.211 0.000 1.033 39 Y CB 2.355 40.776 38.460 -0.066 0.000 1.245 39 Y HN 0.254 nan 8.280 nan 0.000 0.455 40 L N 3.892 124.965 121.223 -0.250 0.000 2.345 40 L HA 0.482 4.822 4.340 -0.001 0.000 0.274 40 L C -0.438 176.331 176.870 -0.169 0.000 0.999 40 L CA -0.427 54.241 54.840 -0.287 0.000 0.849 40 L CB -0.202 41.606 42.059 -0.418 0.000 1.220 40 L HN 0.826 nan 8.230 nan 0.000 0.422 41 H N 3.935 123.031 119.070 0.045 0.000 2.713 41 H HA -0.149 4.406 4.556 -0.001 0.000 0.311 41 H C 1.294 176.638 175.328 0.027 0.000 1.175 41 H CA 0.935 56.999 56.048 0.027 0.000 1.143 41 H CB -1.152 28.616 29.762 0.009 0.000 1.434 41 H HN 1.167 nan 8.280 nan 0.000 0.418 42 G N -1.239 107.634 108.800 0.122 0.000 2.179 42 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 42 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 42 G C 0.374 175.382 174.900 0.180 0.000 0.977 42 G CA 0.430 45.587 45.100 0.095 0.000 0.641 42 G HN 1.168 nan 8.290 nan 0.000 0.533 43 V N -1.178 118.820 119.914 0.141 0.000 2.394 43 V HA 0.813 4.932 4.120 -0.001 0.000 0.282 43 V C -1.890 174.153 176.094 -0.085 0.000 1.031 43 V CA -2.503 59.835 62.300 0.064 0.000 0.881 43 V CB 1.778 33.599 31.823 -0.002 0.000 0.982 43 V HN 0.114 nan 8.190 nan 0.000 0.451 44 P HA 0.259 nan 4.420 nan 0.000 0.271 44 P C -0.607 176.368 177.300 -0.542 0.000 1.218 44 P CA -0.022 62.688 63.100 -0.650 0.000 0.780 44 P CB 1.322 32.742 31.700 -0.468 0.000 0.901 45 V N 4.025 123.480 119.914 -0.765 0.000 2.495 45 V HA 0.280 4.400 4.120 -0.001 0.000 0.298 45 V C 0.755 176.652 176.094 -0.329 0.000 1.031 45 V CA -0.831 61.061 62.300 -0.680 0.000 0.871 45 V CB 1.370 32.322 31.823 -1.452 0.000 0.988 45 V HN 0.393 nan 8.190 nan 0.000 0.432 46 L N 6.202 127.359 121.223 -0.110 0.000 2.464 46 L HA 0.351 4.690 4.340 -0.001 0.000 0.264 46 L C -1.989 174.938 176.870 0.096 0.000 1.199 46 L CA -1.585 53.267 54.840 0.020 0.000 0.818 46 L CB 0.668 42.783 42.059 0.093 0.000 1.102 46 L HN 0.411 nan 8.230 nan 0.000 0.473 47 P HA 0.086 nan 4.420 nan 0.000 0.269 47 P C -0.473 176.759 177.300 -0.112 0.000 1.215 47 P CA 0.128 63.207 63.100 -0.035 0.000 0.780 47 P CB 0.624 32.218 31.700 -0.178 0.000 0.898 48 L N 2.264 123.348 121.223 -0.231 0.000 2.324 48 L HA 0.027 4.366 4.340 -0.001 0.000 0.265 48 L C 0.009 176.837 176.870 -0.070 0.000 1.315 48 L CA -0.159 54.567 54.840 -0.190 0.000 0.689 48 L CB -0.195 41.819 42.059 -0.076 0.000 0.918 48 L HN 0.415 nan 8.230 nan 0.000 0.553 49 Y N -0.646 119.666 120.300 0.020 0.000 2.353 49 Y HA 0.194 4.743 4.550 -0.001 0.000 0.294 49 Y C 1.190 177.089 175.900 -0.003 0.000 1.135 49 Y CA -0.479 57.618 58.100 -0.004 0.000 1.176 49 Y CB -0.679 37.771 38.460 -0.016 0.000 1.124 49 Y HN 0.461 nan 8.280 nan 0.000 0.537 50 N N 1.574 120.127 118.700 -0.245 0.000 2.353 50 N HA 0.213 4.953 4.740 -0.001 0.000 0.248 50 N C -0.551 174.887 175.510 -0.119 0.000 1.240 50 N CA 0.024 52.986 53.050 -0.146 0.000 0.862 50 N CB 0.617 38.975 38.487 -0.215 0.000 1.086 50 N HN 0.596 nan 8.380 nan 0.000 0.453 51 Q N -0.092 119.671 119.800 -0.062 0.000 2.816 51 Q HA 0.164 4.503 4.340 -0.001 0.000 0.351 51 Q C -0.330 175.647 176.000 -0.038 0.000 0.761 51 Q CA -0.861 54.907 55.803 -0.058 0.000 0.852 51 Q CB 0.945 29.653 28.738 -0.051 0.000 1.280 51 Q HN 0.704 nan 8.270 nan 0.000 0.513 52 E N -0.176 120.002 120.200 -0.036 0.000 3.869 52 E HA -0.342 4.007 4.350 -0.001 0.000 0.266 52 E C -0.156 176.432 176.600 -0.019 0.000 1.286 52 E CA 1.997 58.382 56.400 -0.024 0.000 2.002 52 E CB -1.320 28.371 29.700 -0.016 0.000 1.775 52 E HN 0.570 nan 8.360 nan 0.000 0.302 53 A N 0.991 123.803 122.820 -0.014 0.000 3.105 53 A HA 0.508 4.827 4.320 -0.001 0.000 0.297 53 A C -0.549 177.030 177.584 -0.008 0.000 0.977 53 A CA 0.230 52.261 52.037 -0.010 0.000 1.020 53 A CB 0.238 19.233 19.000 -0.008 0.000 1.098 53 A HN 0.270 nan 8.150 nan 0.000 0.497 54 D N 1.058 121.452 120.400 -0.011 0.000 2.849 54 D HA 0.237 4.876 4.640 -0.001 0.000 0.314 54 D C -2.841 173.456 176.300 -0.005 0.000 1.210 54 D CA -1.131 52.864 54.000 -0.010 0.000 0.756 54 D CB 1.126 41.920 40.800 -0.011 0.000 1.222 54 D HN 0.192 nan 8.370 nan 0.000 0.521 55 P HA 0.208 nan 4.420 nan 0.000 0.271 55 P C -0.444 176.865 177.300 0.014 0.000 1.233 55 P CA -0.083 63.044 63.100 0.044 0.000 0.764 55 P CB 0.613 32.354 31.700 0.068 0.000 0.825 56 R N 1.919 122.440 120.500 0.035 0.000 2.407 56 R HA 0.735 5.075 4.340 -0.001 0.000 0.303 56 R C 0.625 176.932 176.300 0.012 0.000 0.981 56 R CA -0.529 55.581 56.100 0.018 0.000 0.905 56 R CB 1.983 32.305 30.300 0.036 0.000 1.099 56 R HN 0.575 nan 8.270 nan 0.000 0.459 57 G N 1.657 110.428 108.800 -0.048 0.000 2.798 57 G HA2 0.710 4.670 3.960 -0.001 0.000 0.286 57 G HA3 0.710 4.670 3.960 -0.001 0.000 0.286 57 G C -1.393 173.464 174.900 -0.072 0.000 1.389 57 G CA -0.704 44.333 45.100 -0.105 0.000 0.894 57 G HN 0.504 nan 8.290 nan 0.000 0.488 58 F N -1.569 118.169 119.950 -0.353 0.000 2.643 58 F HA 0.774 5.301 4.527 -0.001 0.000 0.314 58 F C -1.650 173.948 175.800 -0.337 0.000 1.096 58 F CA -1.342 56.308 58.000 -0.582 0.000 0.953 58 F CB 1.873 40.123 39.000 -1.250 0.000 1.345 58 F HN 0.263 nan 8.300 nan 0.000 0.468 59 D N 1.870 122.148 120.400 -0.203 0.000 2.256 59 D HA 0.478 5.117 4.640 -0.001 0.000 0.246 59 D C -1.460 174.871 176.300 0.050 0.000 1.042 59 D CA -0.140 53.792 54.000 -0.113 0.000 0.841 59 D CB 2.317 43.127 40.800 0.017 0.000 1.223 59 D HN 0.661 nan 8.370 nan 0.000 0.470 60 L N 2.207 123.432 121.223 0.003 0.000 2.318 60 L HA 0.395 4.735 4.340 -0.001 0.000 0.277 60 L C -0.631 176.247 176.870 0.013 0.000 1.008 60 L CA -0.516 54.369 54.840 0.075 0.000 0.846 60 L CB 0.934 42.995 42.059 0.004 0.000 1.220 60 L HN 0.174 nan 8.230 nan 0.000 0.423 61 K N 5.542 125.971 120.400 0.050 0.000 2.234 61 K HA 0.637 4.957 4.320 -0.001 0.000 0.277 61 K C -1.537 175.042 176.600 -0.036 0.000 1.038 61 K CA -0.436 55.860 56.287 0.016 0.000 0.888 61 K CB 0.712 33.244 32.500 0.053 0.000 1.091 61 K HN 0.718 nan 8.250 nan 0.000 0.467 62 L N 3.970 125.155 121.223 -0.063 0.000 2.341 62 L HA 0.477 4.816 4.340 -0.001 0.000 0.278 62 L C -0.300 176.563 176.870 -0.011 0.000 1.005 62 L CA -0.861 53.931 54.840 -0.080 0.000 0.818 62 L CB 2.032 44.018 42.059 -0.122 0.000 1.259 62 L HN 0.763 nan 8.230 nan 0.000 0.418 63 T N -0.490 114.077 114.554 0.022 0.000 2.876 63 T HA 0.703 5.052 4.350 -0.001 0.000 0.289 63 T C -1.027 173.772 174.700 0.165 0.000 1.014 63 T CA -0.643 61.495 62.100 0.064 0.000 0.986 63 T CB 2.225 71.115 68.868 0.037 0.000 1.021 63 T HN 0.313 nan 8.240 nan 0.000 0.458 64 F N 3.077 123.013 119.950 -0.023 0.000 2.730 64 F HA 0.522 5.049 4.527 -0.001 0.000 0.335 64 F C 0.440 176.230 175.800 -0.016 0.000 1.212 64 F CA -1.082 56.907 58.000 -0.019 0.000 1.016 64 F CB 1.291 40.279 39.000 -0.021 0.000 1.290 64 F HN 0.881 nan 8.300 nan 0.000 0.495 65 R N 4.170 124.345 120.500 -0.541 0.000 3.322 65 R HA -0.197 4.143 4.340 -0.001 0.000 0.253 65 R C 1.046 177.188 176.300 -0.263 0.000 0.987 65 R CA 1.051 56.840 56.100 -0.517 0.000 0.666 65 R CB -1.745 28.038 30.300 -0.862 0.000 1.072 65 R HN 1.598 nan 8.270 nan 0.000 0.447 66 G N -0.882 107.832 108.800 -0.143 0.000 2.199 66 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.254 66 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.254 66 G C 0.050 174.921 174.900 -0.048 0.000 0.982 66 G CA 0.543 45.595 45.100 -0.080 0.000 0.632 66 G HN 0.476 nan 8.290 nan 0.000 0.529 67 Q N -0.260 119.519 119.800 -0.035 0.000 2.241 67 Q HA 0.701 5.040 4.340 -0.001 0.000 0.254 67 Q C -0.526 175.490 176.000 0.026 0.000 0.917 67 Q CA -0.424 55.384 55.803 0.008 0.000 0.919 67 Q CB 2.987 31.755 28.738 0.049 0.000 1.237 67 Q HN 0.514 nan 8.270 nan 0.000 0.434 68 V N 1.430 121.350 119.914 0.009 0.000 2.888 68 V HA 0.708 4.828 4.120 -0.001 0.000 0.309 68 V C -1.334 174.751 176.094 -0.015 0.000 1.114 68 V CA -0.203 62.097 62.300 0.000 0.000 0.940 68 V CB 2.544 34.362 31.823 -0.010 0.000 1.021 68 V HN 0.839 nan 8.190 nan 0.000 0.426 69 T N 3.397 117.938 114.554 -0.021 0.000 2.903 69 T HA 0.700 5.049 4.350 -0.001 0.000 0.299 69 T C -0.948 173.728 174.700 -0.040 0.000 1.093 69 T CA -0.156 61.926 62.100 -0.030 0.000 1.002 69 T CB 1.845 70.709 68.868 -0.008 0.000 1.127 69 T HN 0.874 nan 8.240 nan 0.000 0.488 70 T N 2.640 117.156 114.554 -0.064 0.000 2.812 70 T HA 0.622 4.971 4.350 -0.001 0.000 0.282 70 T C -0.745 173.987 174.700 0.053 0.000 0.990 70 T CA -0.492 61.597 62.100 -0.018 0.000 0.960 70 T CB 1.318 70.184 68.868 -0.003 0.000 0.948 70 T HN 0.481 nan 8.240 nan 0.000 0.438 71 V N 3.473 123.430 119.914 0.071 0.000 2.483 71 V HA 0.562 4.682 4.120 -0.001 0.000 0.295 71 V C 0.191 176.302 176.094 0.030 0.000 1.035 71 V CA -1.007 61.356 62.300 0.106 0.000 0.896 71 V CB 1.708 33.542 31.823 0.019 0.000 0.986 71 V HN 0.706 nan 8.190 nan 0.000 0.447 72 R N 4.087 124.623 120.500 0.060 0.000 2.338 72 R HA 0.746 5.086 4.340 -0.001 0.000 0.317 72 R C -1.275 174.835 176.300 -0.317 0.000 0.968 72 R CA -0.351 55.641 56.100 -0.180 0.000 0.849 72 R CB 0.938 31.117 30.300 -0.203 0.000 1.128 72 R HN 0.731 nan 8.270 nan 0.000 0.448 73 I N 3.153 123.368 120.570 -0.591 0.000 2.608 73 I HA 0.265 4.434 4.170 -0.001 0.000 0.295 73 I C -0.079 175.781 176.117 -0.428 0.000 1.049 73 I CA -1.098 59.879 61.300 -0.539 0.000 1.063 73 I CB 1.977 39.495 38.000 -0.803 0.000 1.248 73 I HN 0.528 nan 8.210 nan 0.000 0.424 74 H N 4.938 123.940 119.070 -0.113 0.000 2.886 74 H HA 0.098 4.654 4.556 -0.001 0.000 0.329 74 H C 0.733 176.158 175.328 0.161 0.000 1.044 74 H CA 0.458 56.509 56.048 0.005 0.000 1.456 74 H CB 1.389 31.164 29.762 0.021 0.000 1.464 74 H HN 0.519 nan 8.280 nan 0.000 0.573 75 R N 2.034 122.711 120.500 0.296 0.000 2.200 75 R HA -0.094 4.246 4.340 -0.001 0.000 0.208 75 R C 0.801 177.240 176.300 0.232 0.000 1.033 75 R CA 1.124 57.421 56.100 0.328 0.000 1.000 75 R CB 0.302 30.750 30.300 0.246 0.000 0.906 75 R HN 0.678 nan 8.270 nan 0.000 0.462 76 D N -0.288 120.230 120.400 0.196 0.000 2.277 76 D HA -0.121 4.519 4.640 -0.001 0.000 0.209 76 D C 0.776 177.199 176.300 0.206 0.000 0.970 76 D CA 0.815 54.900 54.000 0.140 0.000 0.874 76 D CB -0.053 40.777 40.800 0.051 0.000 0.982 76 D HN 0.360 nan 8.370 nan 0.000 0.504 77 D N -0.190 120.354 120.400 0.241 0.000 2.520 77 D HA 0.027 4.666 4.640 -0.001 0.000 0.223 77 D C 1.105 177.588 176.300 0.305 0.000 1.186 77 D CA -0.445 53.759 54.000 0.339 0.000 0.821 77 D CB 0.059 40.981 40.800 0.204 0.000 1.072 77 D HN -0.004 nan 8.370 nan 0.000 0.518 78 L N 0.375 121.750 121.223 0.253 0.000 4.001 78 L HA -0.158 4.181 4.340 -0.001 0.000 0.413 78 L C -0.506 176.433 176.870 0.115 0.000 1.185 78 L CA 0.399 55.349 54.840 0.182 0.000 0.963 78 L CB -2.256 39.811 42.059 0.015 0.000 1.976 78 L HN 0.110 nan 8.230 nan 0.000 0.939 79 V N 1.038 121.041 119.914 0.148 0.000 2.498 79 V HA 0.209 4.328 4.120 -0.001 0.000 0.279 79 V C 0.890 177.072 176.094 0.148 0.000 1.048 79 V CA -0.441 61.926 62.300 0.111 0.000 0.967 79 V CB 1.980 33.841 31.823 0.064 0.000 0.988 79 V HN 0.252 nan 8.190 nan 0.000 0.473 80 L N 4.827 126.095 121.223 0.075 0.000 2.455 80 L HA 0.224 4.563 4.340 -0.001 0.000 0.272 80 L C 1.279 178.196 176.870 0.079 0.000 1.174 80 L CA 0.118 54.989 54.840 0.051 0.000 0.869 80 L CB 0.557 42.655 42.059 0.064 0.000 1.130 80 L HN 0.671 nan 8.230 nan 0.000 0.474 81 R N 2.608 123.117 120.500 0.015 0.000 2.287 81 R HA 0.410 4.749 4.340 -0.001 0.000 0.197 81 R C -0.036 176.276 176.300 0.021 0.000 0.900 81 R CA 0.619 56.721 56.100 0.004 0.000 1.052 81 R CB 0.767 30.967 30.300 -0.166 0.000 1.117 81 R HN 0.752 nan 8.270 nan 0.000 0.568 82 G N -1.392 107.457 108.800 0.082 0.000 2.441 82 G HA2 0.400 4.359 3.960 -0.001 0.000 0.294 82 G HA3 0.400 4.359 3.960 -0.001 0.000 0.294 82 G C -1.977 173.155 174.900 0.387 0.000 1.393 82 G CA -0.304 44.914 45.100 0.197 0.000 0.796 82 G HN 0.153 nan 8.290 nan 0.000 0.494 83 Y N -1.797 118.663 120.300 0.267 0.000 2.638 83 Y HA 0.824 5.374 4.550 -0.001 0.000 0.335 83 Y C -0.896 174.848 175.900 -0.261 0.000 1.155 83 Y CA -1.274 56.876 58.100 0.082 0.000 1.046 83 Y CB 1.729 40.189 38.460 0.000 0.000 1.303 83 Y HN 0.675 nan 8.280 nan 0.000 0.460 84 Q N 3.155 122.543 119.800 -0.687 0.000 2.316 84 Q HA 0.531 4.870 4.340 -0.001 0.000 0.264 84 Q C -1.120 174.628 176.000 -0.421 0.000 0.987 84 Q CA -0.890 54.271 55.803 -1.070 0.000 0.852 84 Q CB 1.476 29.274 28.738 -1.566 0.000 1.287 84 Q HN 0.881 nan 8.270 nan 0.000 0.448 85 M N 2.362 121.740 119.600 -0.370 0.000 2.241 85 M HA 0.052 4.531 4.480 -0.001 0.000 0.335 85 M C 0.948 177.152 176.300 -0.159 0.000 1.122 85 M CA 0.280 55.495 55.300 -0.142 0.000 1.164 85 M CB 1.016 33.553 32.600 -0.104 0.000 1.459 85 M HN 0.767 nan 8.290 nan 0.000 0.461 86 Q N 1.440 121.190 119.800 -0.083 0.000 2.137 86 Q HA -0.029 4.310 4.340 -0.001 0.000 0.198 86 Q C 1.638 177.598 176.000 -0.067 0.000 0.960 86 Q CA 1.661 57.419 55.803 -0.075 0.000 0.847 86 Q CB -0.019 28.694 28.738 -0.041 0.000 0.915 86 Q HN 1.053 nan 8.270 nan 0.000 0.448 87 G N 0.344 109.112 108.800 -0.054 0.000 2.484 87 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.215 87 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.215 87 G C 1.241 176.112 174.900 -0.047 0.000 1.219 87 G CA 0.878 45.953 45.100 -0.041 0.000 0.791 87 G HN 0.465 nan 8.290 nan 0.000 0.550 88 A N -1.130 121.655 122.820 -0.058 0.000 2.252 88 A HA 0.500 4.820 4.320 -0.001 0.000 0.213 88 A C 1.857 179.396 177.584 -0.074 0.000 1.188 88 A CA 1.219 53.224 52.037 -0.053 0.000 0.863 88 A CB -0.098 18.876 19.000 -0.043 0.000 0.893 88 A HN 1.801 nan 8.150 nan 0.000 0.495 89 G N 0.119 108.843 108.800 -0.125 0.000 2.137 89 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.237 89 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.237 89 G C 0.136 174.879 174.900 -0.262 0.000 1.002 89 G CA 0.478 45.458 45.100 -0.199 0.000 0.702 89 G HN 0.777 nan 8.290 nan 0.000 0.515 90 K N -0.163 120.106 120.400 -0.218 0.000 2.412 90 K HA 0.303 4.623 4.320 -0.001 0.000 0.281 90 K C -0.149 176.260 176.600 -0.318 0.000 1.027 90 K CA -0.596 55.591 56.287 -0.167 0.000 0.989 90 K CB 0.252 32.682 32.500 -0.116 0.000 0.935 90 K HN 0.215 nan 8.250 nan 0.000 0.475 91 W N 5.132 126.340 121.300 -0.154 0.000 2.351 91 W HA 0.244 4.903 4.660 -0.001 0.000 0.311 91 W C -0.479 175.887 176.519 -0.256 0.000 1.168 91 W CA -0.892 56.325 57.345 -0.213 0.000 1.200 91 W CB 0.875 30.251 29.460 -0.141 0.000 1.221 91 W HN 0.223 nan 8.180 nan 0.000 0.519 92 L N 2.947 124.057 121.223 -0.188 0.000 2.329 92 L HA 0.453 4.793 4.340 -0.001 0.000 0.279 92 L C -0.180 176.635 176.870 -0.091 0.000 1.014 92 L CA -1.030 53.671 54.840 -0.230 0.000 0.814 92 L CB 1.462 43.212 42.059 -0.516 0.000 1.257 92 L HN 0.498 nan 8.230 nan 0.000 0.424 93 E N 2.129 122.289 120.200 -0.066 0.000 2.248 93 E HA 0.491 4.840 4.350 -0.001 0.000 0.267 93 E C -1.428 175.094 176.600 -0.131 0.000 0.877 93 E CA -0.796 55.570 56.400 -0.058 0.000 0.759 93 E CB 2.002 31.668 29.700 -0.056 0.000 1.182 93 E HN 0.337 nan 8.360 nan 0.000 0.418 94 L N 3.314 124.478 121.223 -0.099 0.000 2.397 94 L HA 0.208 4.547 4.340 -0.001 0.000 0.271 94 L C 0.546 177.345 176.870 -0.118 0.000 1.148 94 L CA 0.266 55.019 54.840 -0.146 0.000 0.825 94 L CB 0.730 42.774 42.059 -0.024 0.000 1.117 94 L HN 0.618 nan 8.230 nan 0.000 0.456 95 E N 2.429 122.548 120.200 -0.134 0.000 2.425 95 E HA 0.229 4.578 4.350 -0.001 0.000 0.258 95 E C 0.511 177.081 176.600 -0.050 0.000 1.151 95 E CA 0.316 56.660 56.400 -0.095 0.000 0.958 95 E CB 0.607 30.265 29.700 -0.071 0.000 0.968 95 E HN 0.500 nan 8.360 nan 0.000 0.451 96 R N -0.566 119.904 120.500 -0.050 0.000 2.179 96 R HA -0.134 4.206 4.340 -0.001 0.000 0.036 96 R C -2.105 174.171 176.300 -0.040 0.000 0.932 96 R CA 0.575 56.653 56.100 -0.036 0.000 1.769 96 R CB -2.058 28.226 30.300 -0.026 0.000 0.433 96 R HN 0.561 nan 8.270 nan 0.000 0.705 97 P HA 0.257 nan 4.420 nan 0.000 0.266 97 P C -0.309 176.978 177.300 -0.021 0.000 1.162 97 P CA 1.529 64.625 63.100 -0.005 0.000 0.758 97 P CB -0.006 nan 31.700 nan 0.000 0.774 103 H N 0.594 119.636 119.070 -0.047 0.000 2.767 103 H HA 0.206 4.761 4.556 -0.001 0.000 0.316 103 H C 0.947 176.228 175.328 -0.079 0.000 1.059 103 H CA 0.032 56.042 56.048 -0.064 0.000 1.461 103 H CB 1.885 31.604 29.762 -0.071 0.000 1.475 103 H HN 0.193 nan 8.280 nan 0.000 0.531 104 L N 3.642 124.857 121.223 -0.013 0.000 2.313 104 L HA 0.049 4.388 4.340 -0.001 0.000 0.214 104 L C 0.612 177.402 176.870 -0.133 0.000 1.119 104 L CA 0.944 55.746 54.840 -0.064 0.000 0.809 104 L CB 0.174 42.191 42.059 -0.069 0.000 0.933 104 L HN 0.457 nan 8.230 nan 0.000 0.449 105 I N 0.027 120.520 120.570 -0.130 0.000 2.382 105 I HA 0.119 4.288 4.170 -0.001 0.000 0.285 105 I C 0.260 176.279 176.117 -0.164 0.000 1.007 105 I CA -0.431 60.715 61.300 -0.258 0.000 1.142 105 I CB 1.595 39.368 38.000 -0.379 0.000 1.289 105 I HN 0.001 nan 8.210 nan 0.000 0.453 106 E N 5.235 125.319 120.200 -0.193 0.000 2.415 106 E HA 0.150 4.499 4.350 -0.001 0.000 0.263 106 E C 1.150 177.669 176.600 -0.136 0.000 0.995 106 E CA 0.967 57.280 56.400 -0.145 0.000 0.915 106 E CB 0.521 30.143 29.700 -0.130 0.000 0.951 106 E HN 0.919 nan 8.360 nan 0.000 0.449 107 G N 3.245 111.955 108.800 -0.149 0.000 2.179 107 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 107 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 107 G C 0.220 175.099 174.900 -0.035 0.000 0.977 107 G CA 0.440 45.478 45.100 -0.102 0.000 0.641 107 G HN 0.835 nan 8.290 nan 0.000 0.533 108 S N -0.573 115.133 115.700 0.011 0.000 2.593 108 S HA 0.546 5.016 4.470 -0.001 0.000 0.269 108 S C 0.082 174.768 174.600 0.143 0.000 1.334 108 S CA 0.292 58.569 58.200 0.128 0.000 1.015 108 S CB 2.061 65.358 63.200 0.161 0.000 0.912 108 S HN 0.703 nan 8.310 nan 0.000 0.541 109 E N 1.247 121.502 120.200 0.093 0.000 2.156 109 E HA 0.391 4.740 4.350 -0.001 0.000 0.279 109 E C -0.997 175.617 176.600 0.023 0.000 0.965 109 E CA -0.683 55.758 56.400 0.069 0.000 0.789 109 E CB 0.661 30.366 29.700 0.010 0.000 1.098 109 E HN 0.669 nan 8.360 nan 0.000 0.397 110 L N 5.243 126.472 121.223 0.009 0.000 2.367 110 L HA 0.205 4.544 4.340 -0.001 0.000 0.275 110 L C 0.193 176.983 176.870 -0.133 0.000 1.129 110 L CA -0.301 54.476 54.840 -0.105 0.000 0.839 110 L CB 0.398 42.367 42.059 -0.149 0.000 1.133 110 L HN 0.527 nan 8.230 nan 0.000 0.453 111 L N 2.905 123.984 121.223 -0.240 0.000 2.466 111 L HA 0.121 4.461 4.340 -0.001 0.000 0.257 111 L C 1.076 177.744 176.870 -0.337 0.000 1.189 111 L CA -0.180 54.430 54.840 -0.385 0.000 0.813 111 L CB 0.329 41.878 42.059 -0.851 0.000 1.118 111 L HN 0.621 nan 8.230 nan 0.000 0.471 112 E N 1.060 121.122 120.200 -0.230 0.000 2.359 112 E HA 0.121 4.470 4.350 -0.001 0.000 0.187 112 E C -1.154 175.525 176.600 0.132 0.000 1.081 112 E CA 0.026 56.427 56.400 0.001 0.000 0.929 112 E CB -0.042 29.735 29.700 0.127 0.000 1.086 112 E HN 0.370 nan 8.360 nan 0.000 0.462 113 F N -2.982 116.981 119.950 0.022 0.000 2.668 113 F HA 0.660 5.186 4.527 -0.001 0.000 0.309 113 F C 0.122 175.930 175.800 0.013 0.000 1.117 113 F CA -1.556 56.456 58.000 0.019 0.000 0.951 113 F CB 0.485 39.501 39.000 0.028 0.000 1.323 113 F HN -0.208 nan 8.300 nan 0.000 0.451 114 G N -0.119 108.804 108.800 0.206 0.000 2.531 114 G HA2 0.598 4.558 3.960 -0.001 0.000 0.313 114 G HA3 0.598 4.558 3.960 -0.001 0.000 0.313 114 G C -2.341 172.668 174.900 0.183 0.000 1.238 114 G CA -1.821 43.348 45.100 0.115 0.000 0.994 114 G HN 0.533 nan 8.290 nan 0.000 0.493 115 P HA 0.038 nan 4.420 nan 0.000 0.241 115 P C 0.912 178.136 177.300 -0.126 0.000 1.191 115 P CA 0.207 63.318 63.100 0.017 0.000 0.771 115 P CB 0.079 31.778 31.700 -0.002 0.000 0.929 116 S N -0.753 114.899 115.700 -0.080 0.000 2.576 116 S HA 0.088 4.558 4.470 -0.001 0.000 0.276 116 S C 0.948 175.470 174.600 -0.129 0.000 1.339 116 S CA -0.337 57.779 58.200 -0.141 0.000 1.039 116 S CB -0.063 63.117 63.200 -0.033 0.000 0.902 116 S HN 0.057 nan 8.310 nan 0.000 0.516 117 Y N 0.587 120.911 120.300 0.039 0.000 2.352 117 Y HA -0.080 4.470 4.550 -0.001 0.000 0.292 117 Y C 2.632 178.537 175.900 0.009 0.000 1.136 117 Y CA 1.289 59.403 58.100 0.022 0.000 1.227 117 Y CB -0.194 38.276 38.460 0.018 0.000 0.991 117 Y HN 0.875 nan 8.280 nan 0.000 0.545 118 E N 0.923 121.207 120.200 0.140 0.000 2.058 118 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 118 E C 1.754 178.388 176.600 0.057 0.000 0.997 118 E CA 1.640 58.089 56.400 0.082 0.000 0.801 118 E CB -0.005 29.730 29.700 0.060 0.000 0.746 118 E HN 0.552 nan 8.360 nan 0.000 0.450 119 E N 0.171 120.404 120.200 0.056 0.000 2.072 119 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 119 E C 2.363 178.963 176.600 -0.000 0.000 0.982 119 E CA 0.695 57.130 56.400 0.058 0.000 0.803 119 E CB -0.002 29.762 29.700 0.107 0.000 0.755 119 E HN 0.344 nan 8.360 nan 0.000 0.453 120 L N 0.726 121.944 121.223 -0.009 0.000 2.056 120 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 120 L C 2.611 179.406 176.870 -0.125 0.000 1.078 120 L CA 1.015 55.771 54.840 -0.140 0.000 0.749 120 L CB -0.418 41.642 42.059 0.001 0.000 0.901 120 L HN 0.112 nan 8.230 nan 0.000 0.433 121 A N -0.058 122.758 122.820 -0.006 0.000 1.902 121 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 121 A C 2.509 180.066 177.584 -0.045 0.000 1.181 121 A CA 1.765 53.794 52.037 -0.014 0.000 0.623 121 A CB -0.709 18.307 19.000 0.027 0.000 0.818 121 A HN 0.412 nan 8.150 nan 0.000 0.443 122 A N -0.179 122.619 122.820 -0.036 0.000 1.902 122 A HA 0.169 4.489 4.320 -0.001 0.000 0.217 122 A C 2.504 180.049 177.584 -0.065 0.000 1.181 122 A CA 2.083 54.100 52.037 -0.032 0.000 0.623 122 A CB -0.994 18.004 19.000 -0.004 0.000 0.818 122 A HN 1.052 nan 8.150 nan 0.000 0.443 123 A N -0.272 122.465 122.820 -0.138 0.000 1.930 123 A HA 0.221 4.540 4.320 -0.001 0.000 0.217 123 A C 2.399 179.864 177.584 -0.198 0.000 1.175 123 A CA 1.846 53.758 52.037 -0.208 0.000 0.627 123 A CB -0.857 17.810 19.000 -0.554 0.000 0.815 123 A HN 1.073 nan 8.150 nan 0.000 0.443 124 A N -1.478 121.218 122.820 -0.207 0.000 2.119 124 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 124 A C 1.048 178.582 177.584 -0.084 0.000 1.153 124 A CA 1.013 52.965 52.037 -0.141 0.000 0.692 124 A CB -0.506 18.418 19.000 -0.126 0.000 0.799 124 A HN 0.628 nan 8.150 nan 0.000 0.458 125 Q N -1.520 118.239 119.800 -0.069 0.000 2.434 125 Q HA -0.245 4.095 4.340 -0.001 0.000 0.299 125 Q C -0.143 175.832 176.000 -0.041 0.000 1.286 125 Q CA 1.202 56.979 55.803 -0.043 0.000 0.872 125 Q CB -1.695 27.023 28.738 -0.033 0.000 1.193 125 Q HN 0.879 nan 8.270 nan 0.000 0.466 126 Q N 0.034 119.807 119.800 -0.045 0.000 2.352 126 Q HA 0.221 4.560 4.340 -0.001 0.000 0.270 126 Q C -1.671 174.308 176.000 -0.035 0.000 1.006 126 Q CA -0.771 55.006 55.803 -0.044 0.000 0.880 126 Q CB 1.602 30.305 28.738 -0.058 0.000 1.392 126 Q HN 0.091 nan 8.270 nan 0.000 0.401 127 D N 3.406 123.788 120.400 -0.030 0.000 2.341 127 D HA 0.094 4.733 4.640 -0.001 0.000 0.245 127 D C 1.113 177.400 176.300 -0.022 0.000 1.106 127 D CA -0.057 53.930 54.000 -0.021 0.000 0.905 127 D CB 1.144 41.933 40.800 -0.018 0.000 1.202 127 D HN 0.536 nan 8.370 nan 0.000 0.426 128 I N 1.363 121.922 120.570 -0.018 0.000 2.248 128 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 128 I C 2.193 178.337 176.117 0.044 0.000 1.107 128 I CA 1.191 62.484 61.300 -0.011 0.000 1.373 128 I CB -0.181 37.725 38.000 -0.157 0.000 1.055 128 I HN 0.407 nan 8.210 nan 0.000 0.418 129 L N -0.312 120.913 121.223 0.003 0.000 2.552 129 L HA -0.089 4.250 4.340 -0.001 0.000 0.227 129 L C 0.889 177.761 176.870 0.004 0.000 1.146 129 L CA 0.611 55.462 54.840 0.019 0.000 0.858 129 L CB -0.425 41.627 42.059 -0.011 0.000 0.969 129 L HN 0.205 nan 8.230 nan 0.000 0.451 130 D N -0.311 120.070 120.400 -0.031 0.000 2.395 130 D HA 0.291 4.931 4.640 -0.001 0.000 0.213 130 D C 0.519 176.746 176.300 -0.123 0.000 1.110 130 D CA 0.243 54.208 54.000 -0.059 0.000 0.835 130 D CB 0.853 41.624 40.800 -0.048 0.000 0.965 130 D HN 0.191 nan 8.370 nan 0.000 0.505 131 I N 0.306 120.756 120.570 -0.199 0.000 2.437 131 I HA 0.126 4.296 4.170 -0.001 0.000 0.298 131 I C 0.558 176.260 176.117 -0.692 0.000 0.984 131 I CA -0.530 60.529 61.300 -0.401 0.000 1.214 131 I CB 1.900 39.651 38.000 -0.415 0.000 1.365 131 I HN -0.245 nan 8.210 nan 0.000 0.469 132 S N 4.310 119.652 115.700 -0.598 0.000 2.554 132 S HA 0.418 4.888 4.470 -0.001 0.000 0.278 132 S C -0.626 173.550 174.600 -0.707 0.000 1.242 132 S CA -0.219 57.674 58.200 -0.512 0.000 1.051 132 S CB 0.322 63.367 63.200 -0.259 0.000 0.986 132 S HN 0.428 nan 8.310 nan 0.000 0.502 133 Y N 3.605 123.812 120.300 -0.154 0.000 2.578 133 Y HA 0.293 4.842 4.550 -0.001 0.000 0.317 133 Y C 0.494 176.175 175.900 -0.364 0.000 0.940 133 Y CA -1.131 56.762 58.100 -0.345 0.000 1.174 133 Y CB 0.007 38.129 38.460 -0.563 0.000 1.198 133 Y HN 0.688 nan 8.280 nan 0.000 0.597 134 N N -0.674 117.928 118.700 -0.163 0.000 2.643 134 N HA 0.183 4.922 4.740 -0.001 0.000 0.305 134 N C 1.065 176.449 175.510 -0.211 0.000 1.283 134 N CA -0.814 52.132 53.050 -0.173 0.000 0.946 134 N CB 0.656 39.073 38.487 -0.116 0.000 1.149 134 N HN 0.070 nan 8.380 nan 0.000 0.600 135 K N -0.121 120.163 120.400 -0.194 0.000 2.057 135 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 135 K C 1.195 177.662 176.600 -0.222 0.000 1.049 135 K CA 1.424 57.591 56.287 -0.201 0.000 0.931 135 K CB -0.320 32.088 32.500 -0.154 0.000 0.714 135 K HN 0.559 nan 8.250 nan 0.000 0.440 136 N N 0.044 118.633 118.700 -0.185 0.000 2.149 136 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 136 N C 1.761 177.151 175.510 -0.200 0.000 1.019 136 N CA 1.053 53.989 53.050 -0.189 0.000 0.857 136 N CB -0.143 38.268 38.487 -0.128 0.000 0.997 136 N HN 0.260 nan 8.380 nan 0.000 0.426 137 A N 0.801 123.509 122.820 -0.186 0.000 1.930 137 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 137 A C 2.074 179.554 177.584 -0.173 0.000 1.175 137 A CA 0.842 52.770 52.037 -0.183 0.000 0.627 137 A CB -0.513 18.361 19.000 -0.211 0.000 0.815 137 A HN 0.216 nan 8.150 nan 0.000 0.443 138 L N -0.099 121.014 121.223 -0.184 0.000 2.093 138 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 138 L C 2.443 179.192 176.870 -0.202 0.000 1.085 138 L CA 2.071 56.825 54.840 -0.143 0.000 0.755 138 L CB -0.755 41.233 42.059 -0.119 0.000 0.904 138 L HN 0.495 nan 8.230 nan 0.000 0.435 139 Q N -0.688 118.898 119.800 -0.357 0.000 2.050 139 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 139 Q C 1.788 177.614 176.000 -0.290 0.000 0.980 139 Q CA 1.825 57.267 55.803 -0.600 0.000 0.840 139 Q CB -0.194 27.915 28.738 -1.049 0.000 0.898 139 Q HN 0.534 nan 8.270 nan 0.000 0.424 140 D N 0.351 120.630 120.400 -0.202 0.000 2.144 140 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 140 D C 1.755 178.007 176.300 -0.080 0.000 0.984 140 D CA 1.285 55.222 54.000 -0.104 0.000 0.834 140 D CB -0.220 40.519 40.800 -0.101 0.000 0.955 140 D HN 0.267 nan 8.370 nan 0.000 0.465 141 A N 0.937 123.700 122.820 -0.095 0.000 1.877 141 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 141 A C 2.448 179.991 177.584 -0.069 0.000 1.186 141 A CA 1.892 53.882 52.037 -0.078 0.000 0.620 141 A CB -0.906 18.056 19.000 -0.063 0.000 0.822 141 A HN 0.225 nan 8.150 nan 0.000 0.443 142 V N -0.848 119.035 119.914 -0.052 0.000 2.427 142 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 142 V C 2.169 178.269 176.094 0.010 0.000 1.051 142 V CA 2.908 65.197 62.300 -0.020 0.000 1.048 142 V CB -0.770 31.059 31.823 0.010 0.000 0.666 142 V HN 0.438 nan 8.190 nan 0.000 0.456 143 S N 0.297 116.018 115.700 0.035 0.000 2.370 143 S HA -0.156 4.313 4.470 -0.001 0.000 0.226 143 S C 1.985 176.593 174.600 0.014 0.000 1.033 143 S CA 1.778 60.009 58.200 0.051 0.000 1.011 143 S CB -0.386 62.858 63.200 0.074 0.000 0.852 143 S HN 0.608 nan 8.310 nan 0.000 0.457 144 K N 1.225 121.617 120.400 -0.013 0.000 2.062 144 K HA 0.121 4.440 4.320 -0.001 0.000 0.205 144 K C 2.066 178.650 176.600 -0.027 0.000 1.051 144 K CA 0.764 57.039 56.287 -0.020 0.000 0.941 144 K CB -0.734 31.743 32.500 -0.039 0.000 0.719 144 K HN 0.356 nan 8.250 nan 0.000 0.440 145 L N 0.742 121.919 121.223 -0.078 0.000 2.131 145 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 145 L C 2.516 179.413 176.870 0.045 0.000 1.092 145 L CA 0.982 55.746 54.840 -0.127 0.000 0.759 145 L CB -0.597 41.273 42.059 -0.316 0.000 0.903 145 L HN 0.092 nan 8.230 nan 0.000 0.435 146 A N -0.183 122.649 122.820 0.021 0.000 1.940 146 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 146 A C 2.051 179.655 177.584 0.033 0.000 1.176 146 A CA 2.437 54.490 52.037 0.027 0.000 0.631 146 A CB -0.419 18.589 19.000 0.014 0.000 0.814 146 A HN 0.391 nan 8.150 nan 0.000 0.446 147 V N -5.119 114.817 119.914 0.038 0.000 3.359 147 V HA 0.326 4.446 4.120 -0.001 0.000 0.270 147 V C 0.755 176.874 176.094 0.042 0.000 1.583 147 V CA 0.549 62.867 62.300 0.031 0.000 1.019 147 V CB -0.452 31.381 31.823 0.016 0.000 0.831 147 V HN 0.317 nan 8.190 nan 0.000 0.426 148 S N 2.312 118.043 115.700 0.052 0.000 2.564 148 S HA 0.365 4.834 4.470 -0.001 0.000 0.278 148 S C 1.168 175.814 174.600 0.077 0.000 1.333 148 S CA 0.650 58.881 58.200 0.051 0.000 1.048 148 S CB 1.047 64.269 63.200 0.038 0.000 0.900 148 S HN 0.904 nan 8.310 nan 0.000 0.505 149 T N 1.300 115.890 114.554 0.061 0.000 3.134 149 T HA 0.230 4.580 4.350 -0.001 0.000 0.260 149 T C 0.334 175.079 174.700 0.074 0.000 1.027 149 T CA -0.523 61.618 62.100 0.069 0.000 0.913 149 T CB -0.397 68.499 68.868 0.045 0.000 1.046 149 T HN 0.552 nan 8.240 nan 0.000 0.553 150 N N 1.109 119.850 118.700 0.069 0.000 2.434 150 N HA 0.112 4.852 4.740 -0.001 0.000 0.272 150 N C 0.677 176.239 175.510 0.087 0.000 1.040 150 N CA -0.069 53.017 53.050 0.061 0.000 0.956 150 N CB 1.627 40.136 38.487 0.036 0.000 1.108 150 N HN 0.039 nan 8.380 nan 0.000 0.481 151 T N 3.928 118.543 114.554 0.101 0.000 2.684 151 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 151 T C 1.853 176.586 174.700 0.055 0.000 1.036 151 T CA 1.187 63.375 62.100 0.148 0.000 1.148 151 T CB 0.025 68.985 68.868 0.154 0.000 0.863 151 T HN 0.550 nan 8.240 nan 0.000 0.436 152 R N 0.864 121.369 120.500 0.007 0.000 2.083 152 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 152 R C 2.271 178.543 176.300 -0.047 0.000 1.137 152 R CA 1.740 57.815 56.100 -0.043 0.000 0.951 152 R CB -0.489 29.792 30.300 -0.032 0.000 0.851 152 R HN 0.393 nan 8.270 nan 0.000 0.434 153 D N 0.023 120.413 120.400 -0.017 0.000 2.123 153 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 153 D C 2.068 178.351 176.300 -0.028 0.000 0.992 153 D CA 1.224 55.210 54.000 -0.023 0.000 0.833 153 D CB -0.130 40.666 40.800 -0.005 0.000 0.954 153 D HN 0.206 nan 8.370 nan 0.000 0.455 154 R N 0.594 121.105 120.500 0.019 0.000 2.066 154 R HA 0.005 4.345 4.340 -0.001 0.000 0.232 154 R C 2.342 178.645 176.300 0.005 0.000 1.131 154 R CA 1.305 57.429 56.100 0.041 0.000 0.955 154 R CB -0.310 30.132 30.300 0.237 0.000 0.851 154 R HN 0.094 nan 8.270 nan 0.000 0.432 155 A N 1.163 123.933 122.820 -0.083 0.000 1.902 155 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 155 A C 2.152 179.645 177.584 -0.152 0.000 1.181 155 A CA 1.337 53.189 52.037 -0.309 0.000 0.623 155 A CB -0.472 18.121 19.000 -0.679 0.000 0.818 155 A HN 0.231 nan 8.150 nan 0.000 0.443 156 R N -0.189 120.243 120.500 -0.114 0.000 2.081 156 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 156 R C 2.275 178.542 176.300 -0.054 0.000 1.131 156 R CA 1.829 57.882 56.100 -0.079 0.000 0.960 156 R CB -0.292 29.958 30.300 -0.084 0.000 0.856 156 R HN 0.487 nan 8.270 nan 0.000 0.436 157 S N 0.935 116.594 115.700 -0.068 0.000 2.383 157 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 157 S C 1.866 176.441 174.600 -0.041 0.000 1.026 157 S CA 1.031 59.188 58.200 -0.070 0.000 0.981 157 S CB -0.136 62.997 63.200 -0.113 0.000 0.818 157 S HN 0.289 nan 8.310 nan 0.000 0.472 158 L N 0.895 122.095 121.223 -0.038 0.000 2.141 158 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 158 L C 2.100 179.035 176.870 0.108 0.000 1.094 158 L CA 0.911 55.766 54.840 0.025 0.000 0.763 158 L CB -0.579 41.529 42.059 0.082 0.000 0.908 158 L HN 0.301 nan 8.230 nan 0.000 0.437 159 I N -1.002 119.638 120.570 0.116 0.000 2.179 159 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 159 I C 2.447 178.705 176.117 0.234 0.000 1.088 159 I CA 1.089 62.520 61.300 0.218 0.000 1.357 159 I CB -0.316 37.791 38.000 0.177 0.000 1.051 159 I HN -0.005 nan 8.210 nan 0.000 0.409 160 V N 0.376 120.398 119.914 0.179 0.000 2.295 160 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 160 V C 2.434 178.615 176.094 0.144 0.000 1.049 160 V CA 1.643 64.063 62.300 0.199 0.000 1.024 160 V CB -0.424 31.433 31.823 0.057 0.000 0.648 160 V HN 0.239 nan 8.190 nan 0.000 0.447 161 V N -0.568 119.440 119.914 0.157 0.000 2.295 161 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 161 V C 2.659 178.931 176.094 0.296 0.000 1.049 161 V CA 2.347 64.807 62.300 0.266 0.000 1.024 161 V CB -0.683 31.234 31.823 0.157 0.000 0.648 161 V HN 0.603 nan 8.190 nan 0.000 0.447 162 S N -1.118 114.714 115.700 0.221 0.000 2.359 162 S HA -0.251 4.218 4.470 -0.001 0.000 0.224 162 S C 2.081 176.808 174.600 0.212 0.000 1.035 162 S CA 1.624 59.964 58.200 0.232 0.000 1.018 162 S CB -0.203 63.154 63.200 0.261 0.000 0.876 162 S HN 0.593 nan 8.310 nan 0.000 0.448 163 Q N 0.336 120.206 119.800 0.117 0.000 2.046 163 Q HA 0.030 4.370 4.340 -0.001 0.000 0.200 163 Q C 2.229 178.220 176.000 -0.015 0.000 0.975 163 Q CA 1.335 57.112 55.803 -0.043 0.000 0.836 163 Q CB -0.426 28.028 28.738 -0.473 0.000 0.896 163 Q HN 0.616 nan 8.270 nan 0.000 0.428 164 M N -1.093 118.387 119.600 -0.201 0.000 2.492 164 M HA -0.006 4.473 4.480 -0.001 0.000 0.262 164 M C 0.942 176.987 176.300 -0.426 0.000 1.090 164 M CA 0.914 55.977 55.300 -0.396 0.000 1.110 164 M CB 0.123 32.329 32.600 -0.656 0.000 1.407 164 M HN 0.051 nan 8.290 nan 0.000 0.470 165 F N -1.689 118.371 119.950 0.184 0.000 2.532 165 F HA 0.063 4.589 4.527 -0.001 0.000 0.278 165 F C 2.271 178.167 175.800 0.160 0.000 0.975 165 F CA 0.183 58.312 58.000 0.215 0.000 1.292 165 F CB -0.585 38.558 39.000 0.238 0.000 1.112 165 F HN 0.036 nan 8.300 nan 0.000 0.703 166 C N 0.434 119.904 119.300 0.283 0.000 2.489 166 C HA -0.059 4.401 4.460 -0.001 0.000 0.279 166 C C 2.643 177.646 174.990 0.023 0.000 1.266 166 C CA 0.735 59.837 59.018 0.140 0.000 1.707 166 C CB -0.633 27.174 27.740 0.112 0.000 2.059 166 C HN 0.386 nan 8.230 nan 0.000 0.481 167 E N 1.485 121.732 120.200 0.079 0.000 2.106 167 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 167 E C 2.366 179.018 176.600 0.087 0.000 0.984 167 E CA 1.432 57.875 56.400 0.072 0.000 0.806 167 E CB -0.730 29.031 29.700 0.101 0.000 0.750 167 E HN 0.640 nan 8.360 nan 0.000 0.458 168 A N 1.047 123.942 122.820 0.124 0.000 1.940 168 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 168 A C 2.447 180.046 177.584 0.026 0.000 1.176 168 A CA 2.050 54.153 52.037 0.109 0.000 0.631 168 A CB -0.899 18.228 19.000 0.212 0.000 0.814 168 A HN 0.229 nan 8.150 nan 0.000 0.446 169 T N -0.400 114.158 114.554 0.008 0.000 2.746 169 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 169 T C 2.044 176.667 174.700 -0.129 0.000 1.039 169 T CA 1.584 63.660 62.100 -0.040 0.000 1.142 169 T CB -0.212 68.657 68.868 0.003 0.000 0.866 169 T HN 0.546 nan 8.240 nan 0.000 0.444 170 R N -0.439 119.902 120.500 -0.264 0.000 2.092 170 R HA 0.076 4.415 4.340 -0.001 0.000 0.231 170 R C -0.245 175.712 176.300 -0.572 0.000 1.119 170 R CA 0.782 56.528 56.100 -0.589 0.000 0.970 170 R CB 0.001 29.598 30.300 -1.172 0.000 0.864 170 R HN 0.293 nan 8.270 nan 0.000 0.440 171 F N -1.165 118.769 119.950 -0.026 0.000 2.539 171 F HA 0.179 4.706 4.527 -0.001 0.000 0.318 171 F C 1.060 176.862 175.800 0.003 0.000 1.135 171 F CA -0.914 57.113 58.000 0.046 0.000 0.915 171 F CB 1.726 40.741 39.000 0.024 0.000 1.176 171 F HN -0.377 nan 8.300 nan 0.000 0.440 172 V N 1.873 121.913 119.914 0.211 0.000 2.282 172 V HA -0.296 3.824 4.120 -0.001 0.000 0.249 172 V C 1.658 177.777 176.094 0.042 0.000 1.057 172 V CA 2.264 64.620 62.300 0.094 0.000 1.032 172 V CB -0.226 31.643 31.823 0.077 0.000 0.645 172 V HN 0.752 nan 8.190 nan 0.000 0.447 173 D N -0.447 120.004 120.400 0.086 0.000 2.224 173 D HA -0.051 4.589 4.640 -0.001 0.000 0.205 173 D C 2.091 178.277 176.300 -0.191 0.000 0.965 173 D CA 1.149 55.145 54.000 -0.006 0.000 0.852 173 D CB 0.054 40.930 40.800 0.127 0.000 0.947 173 D HN 0.430 nan 8.370 nan 0.000 0.494 174 I N 1.323 121.766 120.570 -0.212 0.000 2.233 174 I HA -0.188 3.982 4.170 -0.001 0.000 0.243 174 I C 2.644 178.546 176.117 -0.358 0.000 1.093 174 I CA 0.701 61.747 61.300 -0.423 0.000 1.380 174 I CB -0.269 37.533 38.000 -0.329 0.000 1.067 174 I HN -0.110 nan 8.210 nan 0.000 0.413 175 A N 1.335 124.090 122.820 -0.108 0.000 1.892 175 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 175 A C 2.063 179.601 177.584 -0.076 0.000 1.188 175 A CA 2.196 54.241 52.037 0.013 0.000 0.631 175 A CB -0.783 18.206 19.000 -0.017 0.000 0.822 175 A HN 0.421 nan 8.150 nan 0.000 0.447 176 N N -0.956 117.580 118.700 -0.274 0.000 2.069 176 N HA -0.182 4.558 4.740 -0.001 0.000 0.191 176 N C 1.649 176.602 175.510 -0.929 0.000 1.031 176 N CA 1.830 54.434 53.050 -0.743 0.000 0.852 176 N CB -0.738 37.341 38.487 -0.680 0.000 1.018 176 N HN 0.804 nan 8.380 nan 0.000 0.423 177 H N -0.207 118.501 119.070 -0.604 0.000 2.353 177 H HA -0.036 4.519 4.556 -0.001 0.000 0.300 177 H C 1.463 176.646 175.328 -0.242 0.000 1.090 177 H CA 1.619 57.400 56.048 -0.445 0.000 1.327 177 H CB -0.242 29.197 29.762 -0.539 0.000 1.383 177 H HN 0.075 nan 8.280 nan 0.000 0.508 178 F N 0.095 119.924 119.950 -0.202 0.000 2.259 178 F HA 0.118 4.644 4.527 -0.001 0.000 0.298 178 F C 2.678 178.290 175.800 -0.312 0.000 1.088 178 F CA 0.822 58.659 58.000 -0.270 0.000 1.358 178 F CB -1.116 37.744 39.000 -0.234 0.000 1.040 178 F HN 0.346 nan 8.300 nan 0.000 0.505 179 A N -0.210 122.620 122.820 0.016 0.000 1.898 179 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 179 A C 1.958 179.668 177.584 0.210 0.000 1.181 179 A CA 1.216 53.330 52.037 0.129 0.000 0.620 179 A CB -1.077 18.077 19.000 0.258 0.000 0.819 179 A HN 0.238 nan 8.150 nan 0.000 0.442 180 F N 0.344 120.286 119.950 -0.012 0.000 2.407 180 F HA 0.020 4.547 4.527 -0.001 0.000 0.299 180 F C 1.706 177.464 175.800 -0.071 0.000 1.097 180 F CA 0.444 58.426 58.000 -0.030 0.000 1.422 180 F CB -0.567 38.419 39.000 -0.025 0.000 1.067 180 F HN 0.270 nan 8.300 nan 0.000 0.539 181 N N -0.218 118.510 118.700 0.046 0.000 2.184 181 N HA 0.039 4.779 4.740 -0.001 0.000 0.206 181 N C 1.821 177.300 175.510 -0.051 0.000 1.151 181 N CA 0.049 53.077 53.050 -0.036 0.000 0.878 181 N CB 0.480 38.875 38.487 -0.153 0.000 1.014 181 N HN 0.203 nan 8.380 nan 0.000 0.512 182 L N 1.756 122.943 121.223 -0.060 0.000 2.017 182 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 182 L C 1.529 178.345 176.870 -0.091 0.000 1.073 182 L CA 1.904 56.669 54.840 -0.125 0.000 0.745 182 L CB -0.097 41.862 42.059 -0.167 0.000 0.894 182 L HN 0.058 nan 8.230 nan 0.000 0.432 183 E N -0.992 119.180 120.200 -0.046 0.000 2.476 183 E HA 0.032 4.382 4.350 -0.001 0.000 0.191 183 E C 0.595 177.177 176.600 -0.030 0.000 1.064 183 E CA -0.076 56.303 56.400 -0.035 0.000 0.866 183 E CB 0.099 29.793 29.700 -0.011 0.000 0.952 183 E HN 0.363 nan 8.360 nan 0.000 0.492 184 S N 0.874 116.554 115.700 -0.033 0.000 2.560 184 S HA -0.005 4.465 4.470 -0.001 0.000 0.284 184 S C 1.416 175.996 174.600 -0.033 0.000 1.327 184 S CA -0.013 58.171 58.200 -0.025 0.000 1.055 184 S CB 0.901 64.088 63.200 -0.022 0.000 0.868 184 S HN 0.277 nan 8.310 nan 0.000 0.506 185 S N 3.035 118.720 115.700 -0.024 0.000 2.496 185 S HA 0.168 4.638 4.470 -0.001 0.000 0.224 185 S C 0.428 175.011 174.600 -0.029 0.000 0.996 185 S CA -0.007 58.177 58.200 -0.026 0.000 0.927 185 S CB -0.172 63.018 63.200 -0.017 0.000 0.774 185 S HN 0.792 nan 8.310 nan 0.000 0.524 186 E N 1.931 122.117 120.200 -0.023 0.000 2.250 186 E HA 0.398 4.747 4.350 -0.001 0.000 0.265 186 E C -2.755 173.828 176.600 -0.029 0.000 1.033 186 E CA -2.797 53.590 56.400 -0.022 0.000 0.888 186 E CB 0.556 30.250 29.700 -0.009 0.000 1.151 186 E HN 0.133 nan 8.360 nan 0.000 0.412 187 P HA -0.043 nan 4.420 nan 0.000 0.265 187 P C -1.031 176.265 177.300 -0.005 0.000 1.187 187 P CA 0.172 63.247 63.100 -0.041 0.000 0.766 187 P CB 0.426 32.098 31.700 -0.046 0.000 0.820 188 V N 4.020 123.938 119.914 0.006 0.000 2.334 188 V HA 0.241 4.361 4.120 -0.001 0.000 0.281 188 V C 0.537 176.746 176.094 0.193 0.000 1.016 188 V CA -0.508 61.849 62.300 0.094 0.000 0.832 188 V CB 0.800 32.672 31.823 0.081 0.000 0.999 188 V HN 0.528 nan 8.190 nan 0.000 0.439 189 K N 4.480 125.016 120.400 0.227 0.000 2.087 189 K HA 0.730 5.049 4.320 -0.001 0.000 0.255 189 K C -0.678 176.125 176.600 0.339 0.000 0.988 189 K CA -0.819 55.614 56.287 0.244 0.000 0.915 189 K CB 1.822 34.391 32.500 0.115 0.000 1.043 189 K HN 0.426 nan 8.250 nan 0.000 0.457 190 L N 2.782 124.163 121.223 0.263 0.000 2.281 190 L HA 0.358 4.698 4.340 -0.001 0.000 0.285 190 L C -2.516 174.220 176.870 -0.224 0.000 1.074 190 L CA -1.822 52.984 54.840 -0.057 0.000 0.817 190 L CB 0.564 42.583 42.059 -0.068 0.000 1.168 190 L HN 0.591 nan 8.230 nan 0.000 0.434 191 P HA 0.003 nan 4.420 nan 0.000 0.266 191 P C -0.073 177.024 177.300 -0.338 0.000 1.195 191 P CA 0.074 62.962 63.100 -0.352 0.000 0.768 191 P CB 0.548 31.944 31.700 -0.507 0.000 0.838 192 Q N 3.287 123.013 119.800 -0.124 0.000 2.181 192 Q HA -0.163 4.177 4.340 -0.001 0.000 0.205 192 Q C 1.619 177.574 176.000 -0.074 0.000 0.980 192 Q CA 1.538 57.293 55.803 -0.079 0.000 0.862 192 Q CB -0.275 28.471 28.738 0.013 0.000 0.905 192 Q HN 0.693 nan 8.270 nan 0.000 0.429 193 W N -0.305 120.912 121.300 -0.138 0.000 2.374 193 W HA -0.152 4.508 4.660 -0.001 0.000 0.288 193 W C 1.258 177.648 176.519 -0.215 0.000 1.218 193 W CA 0.557 57.818 57.345 -0.140 0.000 1.245 193 W CB -0.688 28.698 29.460 -0.123 0.000 1.126 193 W HN 0.152 nan 8.180 nan 0.000 0.545 194 M N 0.994 119.947 119.600 -1.079 0.000 2.175 194 M HA -0.202 4.277 4.480 -0.001 0.000 0.264 194 M C 2.635 178.574 176.300 -0.603 0.000 1.063 194 M CA 2.062 56.701 55.300 -1.102 0.000 1.119 194 M CB -0.653 31.183 32.600 -1.273 0.000 1.377 194 M HN 0.103 nan 8.290 nan 0.000 0.415 195 Q N 1.006 120.550 119.800 -0.428 0.000 2.016 195 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 195 Q C 1.331 177.220 176.000 -0.186 0.000 0.978 195 Q CA 1.855 57.491 55.803 -0.278 0.000 0.833 195 Q CB 0.009 28.620 28.738 -0.212 0.000 0.895 195 Q HN 0.633 nan 8.270 nan 0.000 0.427 196 N N -0.567 118.058 118.700 -0.125 0.000 2.336 196 N HA -0.064 4.676 4.740 -0.001 0.000 0.177 196 N C 0.896 176.382 175.510 -0.040 0.000 1.018 196 N CA 0.866 53.883 53.050 -0.056 0.000 0.878 196 N CB 0.268 38.752 38.487 -0.006 0.000 0.997 196 N HN 0.211 nan 8.380 nan 0.000 0.433 197 D N 0.433 120.830 120.400 -0.006 0.000 2.216 197 D HA 0.050 4.689 4.640 -0.001 0.000 0.208 197 D C 1.830 178.117 176.300 -0.021 0.000 0.960 197 D CA 0.629 54.669 54.000 0.067 0.000 0.861 197 D CB 0.158 41.101 40.800 0.238 0.000 0.985 197 D HN 0.175 nan 8.370 nan 0.000 0.493 198 L N 0.333 121.419 121.223 -0.228 0.000 2.296 198 L HA 0.118 4.457 4.340 -0.001 0.000 0.193 198 L C 2.230 178.797 176.870 -0.506 0.000 1.123 198 L CA 0.400 54.883 54.840 -0.595 0.000 0.805 198 L CB -0.394 40.942 42.059 -1.206 0.000 1.004 198 L HN -0.143 nan 8.230 nan 0.000 0.478 199 E N 0.898 120.857 120.200 -0.402 0.000 2.097 199 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 199 E C 1.998 178.657 176.600 0.099 0.000 1.000 199 E CA 1.311 57.695 56.400 -0.027 0.000 0.804 199 E CB -0.052 29.621 29.700 -0.045 0.000 0.740 199 E HN 0.336 nan 8.360 nan 0.000 0.454 200 K N 0.270 120.665 120.400 -0.008 0.000 2.442 200 K HA -0.051 4.269 4.320 -0.001 0.000 0.198 200 K C 0.898 177.471 176.600 -0.045 0.000 1.042 200 K CA 0.744 57.037 56.287 0.009 0.000 0.958 200 K CB -0.040 32.448 32.500 -0.019 0.000 0.766 200 K HN 0.124 nan 8.250 nan 0.000 0.474 201 N N -0.965 117.641 118.700 -0.156 0.000 2.184 201 N HA -0.017 4.722 4.740 -0.001 0.000 0.206 201 N C 0.712 176.040 175.510 -0.304 0.000 1.151 201 N CA -0.369 52.388 53.050 -0.489 0.000 0.878 201 N CB 0.212 37.934 38.487 -1.276 0.000 1.014 201 N HN 0.195 nan 8.380 nan 0.000 0.512 202 W N 1.391 122.702 121.300 0.019 0.000 2.338 202 W HA -0.179 4.481 4.660 -0.001 0.000 0.304 202 W C 1.509 178.092 176.519 0.106 0.000 1.212 202 W CA 1.235 58.705 57.345 0.208 0.000 1.264 202 W CB -0.372 29.215 29.460 0.213 0.000 1.142 202 W HN -0.195 nan 8.180 nan 0.000 0.512 203 V N 1.128 121.083 119.914 0.069 0.000 2.307 203 V HA -0.282 3.837 4.120 -0.001 0.000 0.245 203 V C 2.600 178.648 176.094 -0.077 0.000 1.045 203 V CA 2.252 64.483 62.300 -0.115 0.000 1.024 203 V CB -0.872 30.960 31.823 0.016 0.000 0.651 203 V HN 0.126 nan 8.190 nan 0.000 0.449 204 R N -0.767 119.709 120.500 -0.039 0.000 2.073 204 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 204 R C 2.370 178.814 176.300 0.241 0.000 1.134 204 R CA 1.807 57.932 56.100 0.042 0.000 0.952 204 R CB -0.514 29.767 30.300 -0.032 0.000 0.850 204 R HN 0.492 nan 8.270 nan 0.000 0.433 205 F N 0.497 120.504 119.950 0.096 0.000 2.134 205 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 205 F C 2.699 178.522 175.800 0.037 0.000 1.097 205 F CA 0.414 58.486 58.000 0.120 0.000 1.264 205 F CB -0.109 39.006 39.000 0.192 0.000 1.001 205 F HN 0.047 nan 8.300 nan 0.000 0.479 206 S N 0.493 116.229 115.700 0.058 0.000 2.359 206 S HA -0.232 4.237 4.470 -0.001 0.000 0.224 206 S C 1.685 176.270 174.600 -0.026 0.000 1.035 206 S CA 1.372 59.493 58.200 -0.132 0.000 1.018 206 S CB -0.681 62.223 63.200 -0.493 0.000 0.876 206 S HN 0.369 nan 8.310 nan 0.000 0.448 207 F N 2.007 121.899 119.950 -0.096 0.000 2.102 207 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 207 F C 2.213 177.955 175.800 -0.098 0.000 1.105 207 F CA 1.486 59.427 58.000 -0.098 0.000 1.239 207 F CB -0.340 38.588 39.000 -0.121 0.000 0.991 207 F HN 0.111 nan 8.300 nan 0.000 0.474 208 M N -0.010 119.648 119.600 0.096 0.000 2.108 208 M HA -0.245 4.235 4.480 -0.001 0.000 0.261 208 M C 2.168 178.475 176.300 0.012 0.000 1.066 208 M CA 1.909 57.258 55.300 0.082 0.000 1.107 208 M CB -0.648 32.185 32.600 0.388 0.000 1.356 208 M HN 0.231 nan 8.290 nan 0.000 0.406 209 I N 0.021 120.623 120.570 0.053 0.000 2.163 209 I HA -0.281 3.889 4.170 -0.001 0.000 0.240 209 I C 2.252 178.321 176.117 -0.079 0.000 1.081 209 I CA 1.242 62.557 61.300 0.025 0.000 1.353 209 I CB -0.320 37.701 38.000 0.036 0.000 1.054 209 I HN 0.263 nan 8.210 nan 0.000 0.407 210 L N 0.166 121.297 121.223 -0.153 0.000 2.109 210 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 210 L C 2.516 179.225 176.870 -0.267 0.000 1.086 210 L CA 1.027 55.788 54.840 -0.133 0.000 0.760 210 L CB -0.470 41.545 42.059 -0.073 0.000 0.910 210 L HN 0.149 nan 8.230 nan 0.000 0.437 211 K N 0.159 120.199 120.400 -0.600 0.000 2.097 211 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 211 K C 2.220 178.548 176.600 -0.453 0.000 1.050 211 K CA 1.214 57.044 56.287 -0.762 0.000 0.938 211 K CB -0.093 31.482 32.500 -1.542 0.000 0.718 211 K HN 0.025 nan 8.250 nan 0.000 0.442 212 S N 0.588 116.113 115.700 -0.291 0.000 2.370 212 S HA -0.155 4.314 4.470 -0.001 0.000 0.226 212 S C 1.709 176.328 174.600 0.033 0.000 1.033 212 S CA 1.630 59.865 58.200 0.059 0.000 1.011 212 S CB -0.506 62.790 63.200 0.160 0.000 0.852 212 S HN 0.451 nan 8.310 nan 0.000 0.457 213 N N 1.140 119.838 118.700 -0.003 0.000 2.244 213 N HA 0.035 4.775 4.740 -0.001 0.000 0.183 213 N C 1.423 176.944 175.510 0.019 0.000 1.016 213 N CA 1.201 54.271 53.050 0.034 0.000 0.866 213 N CB -0.227 38.292 38.487 0.054 0.000 0.980 213 N HN 0.348 nan 8.380 nan 0.000 0.430 214 A N -1.305 121.502 122.820 -0.022 0.000 1.956 214 A HA 0.096 4.416 4.320 -0.001 0.000 0.212 214 A C 0.364 177.942 177.584 -0.009 0.000 1.188 214 A CA 0.554 52.575 52.037 -0.027 0.000 0.675 214 A CB 0.102 19.066 19.000 -0.059 0.000 0.845 214 A HN 0.307 nan 8.150 nan 0.000 0.455 215 D N -1.114 119.286 120.400 0.001 0.000 2.454 215 D HA 0.409 5.048 4.640 -0.001 0.000 0.247 215 D C -2.313 174.044 176.300 0.095 0.000 1.129 215 D CA -2.056 51.971 54.000 0.044 0.000 0.877 215 D CB 1.594 42.421 40.800 0.044 0.000 1.082 215 D HN -0.080 nan 8.370 nan 0.000 0.537 216 P HA -0.018 nan 4.420 nan 0.000 0.222 216 P C 0.992 178.345 177.300 0.088 0.000 1.147 216 P CA 0.594 63.739 63.100 0.076 0.000 0.790 216 P CB 0.279 32.010 31.700 0.050 0.000 0.780 217 c N -3.748 114.910 118.600 0.098 0.000 2.618 217 c HA 0.127 4.696 4.570 -0.001 0.000 0.264 217 c C 1.210 175.372 174.090 0.120 0.000 1.334 217 c CA -0.599 55.784 56.329 0.090 0.000 1.731 217 c CB -2.004 40.552 42.510 0.076 0.000 1.852 217 c HN 0.173 nan 8.230 nan 0.000 0.566 218 Y N 2.693 123.019 120.300 0.043 0.000 2.377 218 Y HA 0.292 4.842 4.550 -0.001 0.000 0.330 218 Y C 0.269 176.215 175.900 0.076 0.000 1.108 218 Y CA 0.298 58.432 58.100 0.057 0.000 1.308 218 Y CB 0.369 38.853 38.460 0.040 0.000 1.216 218 Y HN -0.000 nan 8.280 nan 0.000 0.518 219 K N 8.162 128.196 120.400 -0.610 0.000 2.316 219 K HA 0.142 4.462 4.320 -0.001 0.000 0.267 219 K C -1.220 175.057 176.600 -0.538 0.000 1.025 219 K CA -0.570 55.486 56.287 -0.386 0.000 0.896 219 K CB 0.656 33.023 32.500 -0.221 0.000 1.124 219 K HN 0.669 nan 8.250 nan 0.000 0.451 220 F N 2.988 122.782 119.950 -0.261 0.000 2.504 220 F HA 0.047 4.573 4.527 -0.001 0.000 0.369 220 F C 0.524 176.290 175.800 -0.057 0.000 1.082 220 F CA 0.154 58.119 58.000 -0.058 0.000 1.216 220 F CB 0.655 39.708 39.000 0.088 0.000 1.108 220 F HN 0.320 nan 8.300 nan 0.000 0.554 221 E N 7.939 127.780 120.200 -0.597 0.000 2.156 221 E HA 0.255 4.604 4.350 -0.001 0.000 0.279 221 E C -2.371 173.931 176.600 -0.496 0.000 0.965 221 E CA -1.986 54.186 56.400 -0.380 0.000 0.789 221 E CB 1.172 30.707 29.700 -0.275 0.000 1.098 221 E HN 0.388 nan 8.360 nan 0.000 0.397 222 P HA -0.043 nan 4.420 nan 0.000 0.265 222 P C -0.446 176.828 177.300 -0.044 0.000 1.187 222 P CA 0.350 63.470 63.100 0.034 0.000 0.766 222 P CB 0.589 32.338 31.700 0.081 0.000 0.820 223 Q N 1.056 120.861 119.800 0.008 0.000 2.348 223 Q HA 0.452 4.792 4.340 -0.001 0.000 0.271 223 Q C -0.475 175.536 176.000 0.019 0.000 1.067 223 Q CA -0.370 55.436 55.803 0.005 0.000 0.839 223 Q CB 1.659 30.384 28.738 -0.020 0.000 1.354 223 Q HN 0.293 nan 8.270 nan 0.000 0.447 224 T N 2.094 116.669 114.554 0.035 0.000 2.771 224 T HA 0.684 5.033 4.350 -0.001 0.000 0.281 224 T C 0.029 174.751 174.700 0.036 0.000 0.982 224 T CA -0.336 61.780 62.100 0.025 0.000 0.978 224 T CB 0.396 69.279 68.868 0.026 0.000 0.930 224 T HN 0.316 nan 8.240 nan 0.000 0.447 225 I N 2.573 123.141 120.570 -0.003 0.000 2.569 225 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 225 I C -0.125 175.998 176.117 0.009 0.000 1.088 225 I CA -1.014 60.290 61.300 0.007 0.000 1.047 225 I CB 1.787 39.658 38.000 -0.215 0.000 1.237 225 I HN 0.835 nan 8.210 nan 0.000 0.421 226 Y N 6.044 126.208 120.300 -0.227 0.000 3.225 226 Y HA -0.336 4.213 4.550 -0.001 0.000 0.211 226 Y C 1.318 177.033 175.900 -0.309 0.000 1.223 226 Y CA 0.457 58.221 58.100 -0.561 0.000 1.284 226 Y CB -0.624 37.100 38.460 -1.226 0.000 1.367 226 Y HN 1.033 nan 8.280 nan 0.000 0.566 227 G N 0.949 109.700 108.800 -0.081 0.000 2.168 227 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.263 227 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.263 227 G C -0.006 174.831 174.900 -0.105 0.000 0.977 227 G CA 0.602 45.635 45.100 -0.112 0.000 0.659 227 G HN 0.462 nan 8.290 nan 0.000 0.533 228 K N -0.363 119.992 120.400 -0.074 0.000 2.259 228 K HA 0.679 4.999 4.320 -0.001 0.000 0.252 228 K C 0.153 176.755 176.600 0.004 0.000 0.936 228 K CA -1.009 55.256 56.287 -0.037 0.000 0.810 228 K CB 1.944 34.435 32.500 -0.015 0.000 1.143 228 K HN 0.162 nan 8.250 nan 0.000 0.427 229 I N 3.638 124.216 120.570 0.014 0.000 2.371 229 I HA 0.143 4.313 4.170 -0.001 0.000 0.290 229 I C -0.221 175.932 176.117 0.061 0.000 1.028 229 I CA -0.548 60.771 61.300 0.032 0.000 1.345 229 I CB 0.578 38.593 38.000 0.027 0.000 1.407 229 I HN 0.300 nan 8.210 nan 0.000 0.501 230 I N 7.325 127.941 120.570 0.077 0.000 2.330 230 I HA 0.229 4.398 4.170 -0.001 0.000 0.286 230 I C 0.890 177.122 176.117 0.191 0.000 1.025 230 I CA -0.229 61.142 61.300 0.120 0.000 1.197 230 I CB 0.953 39.000 38.000 0.079 0.000 1.358 230 I HN 0.661 nan 8.210 nan 0.000 0.467 231 K N 2.767 123.256 120.400 0.149 0.000 2.323 231 K HA 0.063 4.382 4.320 -0.001 0.000 0.197 231 K C 0.676 177.373 176.600 0.162 0.000 1.043 231 K CA 0.618 57.007 56.287 0.171 0.000 0.997 231 K CB 0.505 33.056 32.500 0.084 0.000 0.807 231 K HN 0.768 nan 8.250 nan 0.000 0.497 232 T N -4.421 110.084 114.554 -0.081 0.000 2.901 232 T HA 0.509 4.858 4.350 -0.001 0.000 0.293 232 T C 0.861 174.960 174.700 -1.002 0.000 1.084 232 T CA -0.572 61.210 62.100 -0.530 0.000 1.008 232 T CB 1.982 70.690 68.868 -0.267 0.000 1.170 232 T HN -0.079 nan 8.240 nan 0.000 0.509 233 A N 0.648 122.654 122.820 -1.356 0.000 1.972 233 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 233 A C 1.908 179.320 177.584 -0.287 0.000 1.169 233 A CA 2.126 53.678 52.037 -0.807 0.000 0.635 233 A CB -1.223 17.511 19.000 -0.444 0.000 0.810 233 A HN 0.978 nan 8.150 nan 0.000 0.446 234 D N -0.243 120.018 120.400 -0.231 0.000 2.117 234 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 234 D C 1.872 178.134 176.300 -0.063 0.000 0.987 234 D CA 1.739 55.667 54.000 -0.119 0.000 0.829 234 D CB -0.202 40.509 40.800 -0.148 0.000 0.961 234 D HN 0.623 nan 8.370 nan 0.000 0.460 235 E N -0.751 119.408 120.200 -0.068 0.000 2.106 235 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 235 E C 2.005 178.708 176.600 0.172 0.000 0.984 235 E CA 0.304 56.726 56.400 0.037 0.000 0.806 235 E CB -0.050 29.680 29.700 0.051 0.000 0.750 235 E HN 0.225 nan 8.360 nan 0.000 0.458 236 L N 0.941 122.224 121.223 0.100 0.000 2.056 236 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 236 L C 2.123 179.141 176.870 0.247 0.000 1.078 236 L CA 1.158 56.091 54.840 0.155 0.000 0.749 236 L CB -0.363 41.714 42.059 0.029 0.000 0.901 236 L HN 0.140 nan 8.230 nan 0.000 0.433 237 L N -0.189 121.117 121.223 0.138 0.000 2.127 237 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 237 L C 2.041 179.006 176.870 0.158 0.000 1.089 237 L CA 1.812 56.734 54.840 0.137 0.000 0.757 237 L CB -1.034 41.079 42.059 0.091 0.000 0.899 237 L HN 0.437 nan 8.230 nan 0.000 0.434 238 N N -1.544 117.233 118.700 0.130 0.000 2.272 238 N HA -0.200 4.539 4.740 -0.001 0.000 0.185 238 N C 1.448 176.962 175.510 0.007 0.000 1.014 238 N CA 1.110 54.174 53.050 0.024 0.000 0.870 238 N CB -0.197 38.240 38.487 -0.084 0.000 0.975 238 N HN 0.322 nan 8.380 nan 0.000 0.433 239 F N 0.679 120.718 119.950 0.148 0.000 2.456 239 F HA 0.078 4.605 4.527 -0.001 0.000 0.298 239 F C 0.491 176.477 175.800 0.310 0.000 1.104 239 F CA 0.231 58.387 58.000 0.260 0.000 1.435 239 F CB 0.035 39.237 39.000 0.337 0.000 1.078 239 F HN -0.096 nan 8.300 nan 0.000 0.546 240 L N -0.555 120.886 121.223 0.363 0.000 2.312 240 L HA 0.358 4.697 4.340 -0.001 0.000 0.281 240 L C 1.523 178.447 176.870 0.091 0.000 1.070 240 L CA 0.046 54.997 54.840 0.184 0.000 0.805 240 L CB 1.109 43.263 42.059 0.157 0.000 1.174 240 L HN 0.047 nan 8.230 nan 0.000 0.434 241 G N 3.502 112.314 108.800 0.020 0.000 2.494 241 G HA2 0.132 4.091 3.960 -0.001 0.000 0.216 241 G HA3 0.132 4.091 3.960 -0.001 0.000 0.216 241 G C 0.298 175.196 174.900 -0.003 0.000 1.140 241 G CA 0.453 45.555 45.100 0.005 0.000 0.801 241 G HN 0.475 nan 8.290 nan 0.000 0.536 242 I N -0.425 120.160 120.570 0.025 0.000 2.842 242 I HA 0.419 4.588 4.170 -0.001 0.000 0.297 242 I C -1.705 174.532 176.117 0.200 0.000 1.380 242 I CA -0.894 60.433 61.300 0.045 0.000 1.018 242 I CB 2.506 40.518 38.000 0.021 0.000 1.311 242 I HN -0.190 nan 8.210 nan 0.000 0.439 243 V N 5.461 125.402 119.914 0.045 0.000 2.448 243 V HA 0.399 4.518 4.120 -0.001 0.000 0.295 243 V C 0.003 176.010 176.094 -0.145 0.000 1.025 243 V CA -0.604 61.650 62.300 -0.078 0.000 0.859 243 V CB 1.528 33.239 31.823 -0.187 0.000 0.988 243 V HN 0.710 nan 8.190 nan 0.000 0.431 244 E N 2.991 122.897 120.200 -0.489 0.000 2.383 244 E HA 0.183 4.532 4.350 -0.001 0.000 0.264 244 E C -0.389 176.107 176.600 -0.172 0.000 1.050 244 E CA -0.246 55.904 56.400 -0.417 0.000 0.896 244 E CB 0.823 29.981 29.700 -0.903 0.000 0.982 244 E HN 0.702 nan 8.360 nan 0.000 0.424 245 Q N 3.248 123.031 119.800 -0.027 0.000 2.607 245 Q HA 0.109 4.449 4.340 -0.001 0.000 0.247 245 Q C -1.421 174.637 176.000 0.097 0.000 1.033 245 Q CA -0.482 55.370 55.803 0.082 0.000 0.769 245 Q CB 0.523 29.369 28.738 0.179 0.000 1.169 245 Q HN 0.580 nan 8.270 nan 0.000 0.508 246 H N 3.574 122.676 119.070 0.053 0.000 2.764 246 H HA 0.117 4.673 4.556 -0.001 0.000 0.341 246 H C -1.717 173.668 175.328 0.095 0.000 1.072 246 H CA -1.150 54.943 56.048 0.075 0.000 1.444 246 H CB 1.296 31.133 29.762 0.125 0.000 1.458 246 H HN 0.455 nan 8.280 nan 0.000 0.572 247 P HA -0.180 nan 4.420 nan 0.000 0.217 247 P C 0.754 178.175 177.300 0.201 0.000 1.148 247 P CA 1.292 64.415 63.100 0.038 0.000 0.828 247 P CB 0.270 31.924 31.700 -0.076 0.000 0.783 248 D N -1.346 119.334 120.400 0.466 0.000 2.265 248 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 248 D C 1.799 178.270 176.300 0.286 0.000 0.977 248 D CA 1.697 55.923 54.000 0.377 0.000 0.871 248 D CB -0.957 40.076 40.800 0.388 0.000 0.925 248 D HN 0.303 nan 8.370 nan 0.000 0.485 249 T N -1.831 112.871 114.554 0.246 0.000 3.072 249 T HA -0.041 4.309 4.350 -0.001 0.000 0.266 249 T C 1.494 176.205 174.700 0.019 0.000 1.127 249 T CA 0.413 62.532 62.100 0.032 0.000 1.107 249 T CB 0.063 68.925 68.868 -0.009 0.000 0.910 249 T HN 0.116 nan 8.240 nan 0.000 0.513 250 R N 0.943 121.478 120.500 0.057 0.000 2.397 250 R HA 0.353 4.693 4.340 -0.001 0.000 0.241 250 R C 0.476 176.792 176.300 0.027 0.000 0.914 250 R CA -0.139 55.974 56.100 0.021 0.000 1.071 250 R CB 0.109 30.422 30.300 0.021 0.000 1.116 250 R HN 0.265 nan 8.270 nan 0.000 0.524 251 S N 3.170 118.902 115.700 0.054 0.000 2.573 251 S HA 0.129 4.598 4.470 -0.001 0.000 0.277 251 S C -2.190 172.430 174.600 0.033 0.000 1.346 251 S CA -0.700 57.531 58.200 0.052 0.000 1.034 251 S CB 0.480 63.727 63.200 0.079 0.000 0.879 251 S HN 0.040 nan 8.310 nan 0.000 0.528 252 P HA 0.201 nan 4.420 nan 0.000 0.264 252 P C -2.381 174.937 177.300 0.030 0.000 1.193 252 P CA -0.873 62.240 63.100 0.021 0.000 0.763 252 P CB -0.494 31.218 31.700 0.020 0.000 0.810 253 P HA 0.059 nan 4.420 nan 0.000 0.273 253 P C -0.283 177.043 177.300 0.043 0.000 1.250 253 P CA -0.196 62.925 63.100 0.036 0.000 0.793 253 P CB 0.238 31.954 31.700 0.027 0.000 1.011 254 c N -0.555 118.079 118.600 0.057 0.000 4.167 254 c HA -0.029 4.540 4.570 -0.001 0.000 0.302 254 c C 1.077 175.195 174.090 0.047 0.000 1.384 254 c CA 0.279 56.640 56.329 0.054 0.000 2.041 254 c CB -2.872 39.663 42.510 0.042 0.000 1.303 254 c HN 0.754 nan 8.230 nan 0.000 0.718 255 A N 0.358 123.211 122.820 0.056 0.000 2.366 255 A HA 0.651 4.970 4.320 -0.001 0.000 0.249 255 A C 0.846 178.457 177.584 0.046 0.000 1.084 255 A CA 0.578 52.644 52.037 0.049 0.000 0.794 255 A CB 0.367 19.401 19.000 0.056 0.000 1.034 255 A HN 2.185 nan 8.150 nan 0.000 0.491 256 A N 0.430 123.272 122.820 0.036 0.000 2.565 256 A HA 0.508 4.827 4.320 -0.001 0.000 0.237 256 A C 0.799 178.403 177.584 0.035 0.000 1.053 256 A CA 0.856 52.912 52.037 0.031 0.000 0.755 256 A CB -0.507 18.508 19.000 0.025 0.000 0.980 256 A HN 2.255 nan 8.150 nan 0.000 0.506 257 G N 0.000 108.818 108.800 0.031 0.000 5.446 257 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 257 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 257 G CA 0.000 45.118 45.100 0.030 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925