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 2c0f_1_B DATA FIRST_RESID 23 DATA SEQUENCE TCTGCVDLDE LSFEKTVERF PYSVVKFDIA FPYGEKHEAF TAFSKSAHKA DATA SEQUENCE TKDLLIATVG VKDYGELENK ALGDRYKVDD KNFPSIFLFK GNADEYVQLP DATA SEQUENCE SHVDVTLDNL KAFVSANTPL YIGRDGCIKE FNEVLKNYAN IPDAEQLKLI DATA SEQUENCE EKLQAKQEQL TDPEQQQNAR AYLIYMRKIH EVGYDFLEEE TKRLLRLKAG DATA SEQUENCE KVTEAKKEEL LRKLNILEVF RVH 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.698 174.700 -0.003 0.000 1.109 23 T CA 0.000 62.104 62.100 0.007 0.000 1.349 23 T CB 0.000 68.877 68.868 0.015 0.000 0.612 24 C N 1.387 120.688 119.300 0.002 0.000 2.485 24 C HA -0.025 4.461 4.460 0.044 0.000 0.285 24 C C 2.069 177.051 174.990 -0.014 0.000 0.796 24 C CA 0.580 59.591 59.018 -0.012 0.000 2.852 24 C CB -2.515 25.206 27.740 -0.032 0.000 1.629 24 C HN 1.513 nan 8.230 nan 0.000 0.379 25 T N -0.346 114.210 114.554 0.003 0.000 2.777 25 T HA 0.190 4.567 4.350 0.044 0.000 0.266 25 T C 1.913 176.618 174.700 0.007 0.000 1.040 25 T CA 2.036 64.141 62.100 0.008 0.000 1.141 25 T CB -0.221 68.666 68.868 0.033 0.000 0.868 25 T HN 2.673 nan 8.240 nan 0.000 0.444 26 G N 0.463 109.254 108.800 -0.015 0.000 2.143 26 G HA2 -0.249 3.738 3.960 0.044 0.000 0.248 26 G HA3 -0.249 3.738 3.960 0.044 0.000 0.248 26 G C 0.190 175.147 174.900 0.096 0.000 0.991 26 G CA -0.095 44.977 45.100 -0.048 0.000 0.689 26 G HN 0.827 nan 8.290 nan 0.000 0.522 27 C N 0.827 120.175 119.300 0.080 0.000 2.499 27 C HA 0.519 5.005 4.460 0.044 0.000 0.386 27 C C 1.136 176.168 174.990 0.070 0.000 1.293 27 C CA -0.631 58.450 59.018 0.106 0.000 1.884 27 C CB 0.596 28.433 27.740 0.162 0.000 2.509 27 C HN 0.384 nan 8.230 nan 0.000 0.566 28 V N 4.282 124.223 119.914 0.043 0.000 2.368 28 V HA 0.101 4.248 4.120 0.044 0.000 0.266 28 V C 0.217 176.306 176.094 -0.009 0.000 1.045 28 V CA 0.092 62.393 62.300 0.002 0.000 0.899 28 V CB 0.869 32.667 31.823 -0.041 0.000 1.006 28 V HN 0.811 nan 8.190 nan 0.000 0.470 29 D N 5.112 125.502 120.400 -0.017 0.000 2.358 29 D HA 0.361 5.027 4.640 0.044 0.000 0.258 29 D C -0.424 175.844 176.300 -0.053 0.000 1.223 29 D CA 0.315 54.284 54.000 -0.051 0.000 0.886 29 D CB 0.451 41.213 40.800 -0.064 0.000 1.120 29 D HN 0.397 nan 8.370 nan 0.000 0.482 30 L N 3.197 124.382 121.223 -0.062 0.000 2.334 30 L HA 0.528 4.894 4.340 0.044 0.000 0.273 30 L C 0.063 176.913 176.870 -0.033 0.000 1.013 30 L CA -1.040 53.792 54.840 -0.013 0.000 0.816 30 L CB 1.739 43.839 42.059 0.068 0.000 1.278 30 L HN 0.419 nan 8.230 nan 0.000 0.431 31 D N -0.846 119.557 120.400 0.006 0.000 2.687 31 D HA 0.194 4.861 4.640 0.044 0.000 0.264 31 D C 0.459 176.781 176.300 0.036 0.000 1.091 31 D CA -0.683 53.309 54.000 -0.013 0.000 1.123 31 D CB 0.738 41.524 40.800 -0.024 0.000 1.407 31 D HN 0.488 nan 8.370 nan 0.000 0.591 32 E N -0.885 119.324 120.200 0.014 0.000 2.171 32 E HA -0.119 4.257 4.350 0.044 0.000 0.197 32 E C 1.776 178.412 176.600 0.061 0.000 0.997 32 E CA 0.990 57.412 56.400 0.036 0.000 0.810 32 E CB -0.082 29.627 29.700 0.014 0.000 0.738 32 E HN 0.393 nan 8.360 nan 0.000 0.467 33 L N -0.089 121.161 121.223 0.044 0.000 2.249 33 L HA -0.039 4.327 4.340 0.044 0.000 0.207 33 L C 2.321 179.219 176.870 0.046 0.000 1.090 33 L CA 0.947 55.811 54.840 0.039 0.000 0.802 33 L CB 0.047 42.120 42.059 0.023 0.000 0.947 33 L HN 0.136 nan 8.230 nan 0.000 0.453 34 S N -1.787 113.944 115.700 0.052 0.000 2.512 34 S HA 0.002 4.498 4.470 0.044 0.000 0.216 34 S C 1.592 176.207 174.600 0.025 0.000 1.006 34 S CA -0.431 57.788 58.200 0.031 0.000 0.915 34 S CB -0.276 62.933 63.200 0.015 0.000 0.824 34 S HN 0.261 nan 8.310 nan 0.000 0.497 35 F N 3.203 123.116 119.950 -0.061 0.000 1.997 35 F HA -0.069 4.483 4.527 0.042 0.000 0.296 35 F C 2.481 178.224 175.800 -0.095 0.000 1.160 35 F CA 2.326 60.267 58.000 -0.097 0.000 1.176 35 F CB -0.664 38.282 39.000 -0.090 0.000 0.964 35 F HN 0.305 nan 8.300 nan 0.000 0.484 36 E N 0.251 120.402 120.200 -0.081 0.000 2.085 36 E HA -0.266 4.111 4.350 0.044 0.000 0.194 36 E C 2.301 178.795 176.600 -0.177 0.000 0.994 36 E CA 1.993 58.291 56.400 -0.169 0.000 0.801 36 E CB -0.228 29.513 29.700 0.067 0.000 0.743 36 E HN 0.441 nan 8.360 nan 0.000 0.453 37 K N 0.006 120.354 120.400 -0.088 0.000 2.211 37 K HA -0.090 4.257 4.320 0.044 0.000 0.203 37 K C 2.027 178.592 176.600 -0.058 0.000 1.050 37 K CA 1.760 58.016 56.287 -0.053 0.000 0.945 37 K CB -1.119 31.371 32.500 -0.016 0.000 0.732 37 K HN 0.223 nan 8.250 nan 0.000 0.451 38 T N 0.208 114.703 114.554 -0.097 0.000 2.809 38 T HA -0.050 4.327 4.350 0.044 0.000 0.260 38 T C 2.130 176.823 174.700 -0.012 0.000 1.039 38 T CA 1.137 63.218 62.100 -0.033 0.000 1.141 38 T CB -0.113 68.720 68.868 -0.057 0.000 0.869 38 T HN 0.150 nan 8.240 nan 0.000 0.437 39 V N 1.915 121.671 119.914 -0.263 0.000 2.490 39 V HA -0.148 3.998 4.120 0.044 0.000 0.250 39 V C 2.359 178.405 176.094 -0.081 0.000 1.061 39 V CA 1.580 63.710 62.300 -0.283 0.000 1.064 39 V CB -0.611 30.770 31.823 -0.736 0.000 0.670 39 V HN 0.558 nan 8.190 nan 0.000 0.461 40 E N -0.560 119.590 120.200 -0.083 0.000 2.478 40 E HA -0.091 4.285 4.350 0.044 0.000 0.198 40 E C 2.067 178.661 176.600 -0.011 0.000 1.046 40 E CA 0.177 56.558 56.400 -0.032 0.000 0.870 40 E CB 0.071 29.748 29.700 -0.038 0.000 0.818 40 E HN 0.397 nan 8.360 nan 0.000 0.527 41 R N -0.389 120.131 120.500 0.032 0.000 2.290 41 R HA 0.145 4.511 4.340 0.044 0.000 0.197 41 R C -0.063 176.109 176.300 -0.213 0.000 0.913 41 R CA 0.253 56.306 56.100 -0.078 0.000 1.040 41 R CB 0.263 30.502 30.300 -0.102 0.000 0.992 41 R HN 0.010 nan 8.270 nan 0.000 0.500 42 F N 0.423 120.327 119.950 -0.077 0.000 2.458 42 F HA 0.342 4.897 4.527 0.047 0.000 0.330 42 F C -1.235 174.493 175.800 -0.120 0.000 1.082 42 F CA -2.709 55.250 58.000 -0.068 0.000 0.995 42 F CB 1.253 40.232 39.000 -0.034 0.000 1.170 42 F HN -0.219 nan 8.300 nan 0.000 0.478 43 P HA -0.096 nan 4.420 nan 0.000 0.217 43 P C -0.983 175.872 177.300 -0.742 0.000 1.150 43 P CA 1.567 64.451 63.100 -0.359 0.000 0.832 43 P CB 0.129 31.637 31.700 -0.320 0.000 0.787 44 Y N -1.913 118.480 120.300 0.155 0.000 2.512 44 Y HA 0.570 5.146 4.550 0.044 0.000 0.348 44 Y C 0.101 176.078 175.900 0.128 0.000 0.990 44 Y CA -0.869 57.312 58.100 0.135 0.000 1.033 44 Y CB 1.771 40.283 38.460 0.086 0.000 1.259 44 Y HN -0.385 nan 8.280 nan 0.000 0.461 45 S N 1.605 117.493 115.700 0.312 0.000 2.594 45 S HA 0.554 5.051 4.470 0.044 0.000 0.296 45 S C -1.425 173.393 174.600 0.363 0.000 1.124 45 S CA -0.780 57.563 58.200 0.238 0.000 1.011 45 S CB 1.814 65.106 63.200 0.153 0.000 1.016 45 S HN 0.531 nan 8.310 nan 0.000 0.485 46 V N 4.275 124.377 119.914 0.314 0.000 2.459 46 V HA 0.844 4.990 4.120 0.044 0.000 0.295 46 V C -1.234 175.155 176.094 0.492 0.000 1.029 46 V CA -0.333 62.228 62.300 0.435 0.000 0.874 46 V CB 1.395 33.487 31.823 0.449 0.000 0.985 46 V HN 0.655 nan 8.190 nan 0.000 0.438 47 V N 6.437 126.670 119.914 0.532 0.000 2.525 47 V HA 0.480 4.626 4.120 0.044 0.000 0.299 47 V C -0.218 176.041 176.094 0.276 0.000 1.034 47 V CA -0.846 61.689 62.300 0.392 0.000 0.863 47 V CB 1.738 33.808 31.823 0.412 0.000 0.999 47 V HN 0.947 nan 8.190 nan 0.000 0.423 48 K N 4.243 124.566 120.400 -0.128 0.000 2.267 48 K HA 0.519 4.865 4.320 0.044 0.000 0.282 48 K C -1.104 175.361 176.600 -0.224 0.000 1.078 48 K CA -0.443 55.665 56.287 -0.298 0.000 0.903 48 K CB 0.429 32.338 32.500 -0.985 0.000 1.111 48 K HN 0.448 nan 8.250 nan 0.000 0.475 49 F N 2.884 122.753 119.950 -0.135 0.000 2.412 49 F HA 0.295 4.848 4.527 0.043 0.000 0.348 49 F C 0.735 176.229 175.800 -0.509 0.000 1.102 49 F CA 0.052 57.898 58.000 -0.256 0.000 1.196 49 F CB 0.804 39.752 39.000 -0.088 0.000 1.144 49 F HN 0.598 nan 8.300 nan 0.000 0.541 50 D N 0.237 120.146 120.400 -0.819 0.000 2.769 50 D HA 0.408 5.074 4.640 0.044 0.000 0.309 50 D C -0.602 175.119 176.300 -0.964 0.000 1.315 50 D CA -0.388 53.036 54.000 -0.960 0.000 0.780 50 D CB 1.082 41.641 40.800 -0.401 0.000 1.312 50 D HN 0.492 nan 8.370 nan 0.000 0.437 51 I N 0.817 121.067 120.570 -0.533 0.000 2.872 51 I HA 0.465 4.661 4.170 0.044 0.000 0.291 51 I C 1.967 177.949 176.117 -0.225 0.000 1.216 51 I CA 0.731 61.894 61.300 -0.229 0.000 1.424 51 I CB -0.531 37.442 38.000 -0.045 0.000 1.351 51 I HN 0.642 nan 8.210 nan 0.000 0.592 52 A N 3.445 126.169 122.820 -0.160 0.000 2.009 52 A HA -0.059 4.287 4.320 0.044 0.000 0.222 52 A C 0.938 178.221 177.584 -0.502 0.000 1.175 52 A CA 2.028 53.887 52.037 -0.298 0.000 0.651 52 A CB -0.613 18.251 19.000 -0.228 0.000 0.815 52 A HN 1.283 nan 8.150 nan 0.000 0.459 53 F N 0.342 120.249 119.950 -0.072 0.000 2.564 53 F HA 0.363 4.914 4.527 0.040 0.000 0.361 53 F C -2.317 173.436 175.800 -0.078 0.000 1.161 53 F CA -2.400 55.563 58.000 -0.062 0.000 1.198 53 F CB 1.149 40.141 39.000 -0.014 0.000 1.424 53 F HN 0.027 nan 8.300 nan 0.000 0.517 54 P HA 0.420 nan 4.420 nan 0.000 0.279 54 P C -1.331 175.808 177.300 -0.269 0.000 1.252 54 P CA -0.382 62.563 63.100 -0.259 0.000 0.811 54 P CB 1.420 32.873 31.700 -0.411 0.000 1.035 55 Y N -2.570 117.612 120.300 -0.197 0.000 2.677 55 Y HA 0.677 5.246 4.550 0.033 0.000 0.334 55 Y C -0.355 175.582 175.900 0.062 0.000 1.196 55 Y CA -0.510 57.565 58.100 -0.042 0.000 1.059 55 Y CB 0.840 39.300 38.460 -0.000 0.000 1.315 55 Y HN 0.971 nan 8.280 nan 0.000 0.455 56 G N 0.007 108.951 108.800 0.239 0.000 2.343 56 G HA2 0.368 4.354 3.960 0.044 0.000 0.465 56 G HA3 0.368 4.354 3.960 0.044 0.000 0.465 56 G C 0.153 175.131 174.900 0.131 0.000 1.282 56 G CA 0.379 45.550 45.100 0.119 0.000 0.996 56 G HN 1.432 nan 8.290 nan 0.000 0.521 57 E N -0.238 120.012 120.200 0.084 0.000 2.118 57 E HA -0.147 4.230 4.350 0.044 0.000 0.195 57 E C 2.228 178.875 176.600 0.078 0.000 0.992 57 E CA 2.226 58.672 56.400 0.076 0.000 0.804 57 E CB -0.462 29.269 29.700 0.052 0.000 0.741 57 E HN 0.696 nan 8.360 nan 0.000 0.458 58 K N -1.758 118.684 120.400 0.071 0.000 2.166 58 K HA 0.034 4.381 4.320 0.044 0.000 0.201 58 K C 2.323 178.998 176.600 0.125 0.000 1.052 58 K CA 0.776 57.106 56.287 0.072 0.000 0.969 58 K CB -0.098 32.422 32.500 0.034 0.000 0.761 58 K HN 0.558 nan 8.250 nan 0.000 0.459 59 H N 1.615 120.708 119.070 0.039 0.000 2.352 59 H HA -0.123 4.460 4.556 0.045 0.000 0.299 59 H C 1.748 177.165 175.328 0.150 0.000 1.097 59 H CA 1.845 57.944 56.048 0.084 0.000 1.311 59 H CB 0.220 30.006 29.762 0.041 0.000 1.377 59 H HN 0.070 nan 8.280 nan 0.000 0.504 60 E N -0.016 120.250 120.200 0.111 0.000 2.130 60 E HA -0.160 4.216 4.350 0.044 0.000 0.196 60 E C 2.248 178.881 176.600 0.054 0.000 0.998 60 E CA 1.272 57.710 56.400 0.063 0.000 0.806 60 E CB -0.439 29.320 29.700 0.098 0.000 0.738 60 E HN 0.614 nan 8.360 nan 0.000 0.459 61 A N -0.505 122.364 122.820 0.081 0.000 1.929 61 A HA -0.121 4.225 4.320 0.044 0.000 0.216 61 A C 2.071 179.737 177.584 0.137 0.000 1.176 61 A CA 1.002 53.093 52.037 0.090 0.000 0.628 61 A CB -0.681 18.363 19.000 0.072 0.000 0.816 61 A HN 0.352 nan 8.150 nan 0.000 0.444 62 F N 0.727 120.677 119.950 0.000 0.000 2.146 62 F HA -0.106 4.442 4.527 0.034 0.000 0.298 62 F C 2.591 178.435 175.800 0.074 0.000 1.096 62 F CA 2.100 60.132 58.000 0.054 0.000 1.275 62 F CB -0.518 38.480 39.000 -0.005 0.000 1.008 62 F HN 0.187 nan 8.300 nan 0.000 0.480 63 T N -0.040 114.536 114.554 0.037 0.000 2.684 63 T HA -0.187 4.190 4.350 0.044 0.000 0.267 63 T C 2.116 176.797 174.700 -0.032 0.000 1.036 63 T CA 1.470 63.541 62.100 -0.049 0.000 1.148 63 T CB -0.607 68.183 68.868 -0.130 0.000 0.863 63 T HN 0.346 nan 8.240 nan 0.000 0.436 64 A N 0.431 123.258 122.820 0.011 0.000 1.969 64 A HA 0.031 4.377 4.320 0.044 0.000 0.218 64 A C 1.968 179.560 177.584 0.013 0.000 1.169 64 A CA 1.177 53.224 52.037 0.016 0.000 0.635 64 A CB -0.891 18.134 19.000 0.041 0.000 0.810 64 A HN 0.561 nan 8.150 nan 0.000 0.445 65 F N 1.026 120.895 119.950 -0.135 0.000 2.161 65 F HA -0.165 4.380 4.527 0.030 0.000 0.300 65 F C 2.589 178.251 175.800 -0.230 0.000 1.089 65 F CA 1.730 59.617 58.000 -0.189 0.000 1.282 65 F CB -0.412 38.435 39.000 -0.256 0.000 1.010 65 F HN 0.241 nan 8.300 nan 0.000 0.485 66 S N -0.089 115.353 115.700 -0.430 0.000 2.368 66 S HA -0.171 4.325 4.470 0.044 0.000 0.224 66 S C 2.101 176.540 174.600 -0.269 0.000 1.029 66 S CA 1.393 59.317 58.200 -0.460 0.000 0.988 66 S CB -0.315 62.760 63.200 -0.210 0.000 0.838 66 S HN 0.495 nan 8.310 nan 0.000 0.462 67 K N 0.960 121.276 120.400 -0.140 0.000 2.009 67 K HA -0.067 4.279 4.320 0.044 0.000 0.210 67 K C 2.824 179.366 176.600 -0.096 0.000 1.049 67 K CA 1.580 57.828 56.287 -0.065 0.000 0.929 67 K CB -0.845 31.629 32.500 -0.043 0.000 0.714 67 K HN 0.492 nan 8.250 nan 0.000 0.440 68 S N 1.593 117.210 115.700 -0.139 0.000 2.368 68 S HA -0.215 4.281 4.470 0.044 0.000 0.226 68 S C 2.243 176.709 174.600 -0.223 0.000 1.044 68 S CA 2.144 60.258 58.200 -0.143 0.000 1.062 68 S CB -0.645 62.499 63.200 -0.094 0.000 0.931 68 S HN 0.356 nan 8.310 nan 0.000 0.440 69 A N 0.237 122.787 122.820 -0.450 0.000 1.898 69 A HA -0.070 4.276 4.320 0.044 0.000 0.216 69 A C 2.027 179.406 177.584 -0.341 0.000 1.181 69 A CA 1.576 53.308 52.037 -0.508 0.000 0.620 69 A CB -0.884 17.548 19.000 -0.946 0.000 0.819 69 A HN 0.675 nan 8.150 nan 0.000 0.442 70 H N 0.336 119.263 119.070 -0.237 0.000 2.426 70 H HA -0.107 4.473 4.556 0.041 0.000 0.298 70 H C 1.852 177.124 175.328 -0.093 0.000 1.107 70 H CA 1.818 57.785 56.048 -0.135 0.000 1.298 70 H CB -0.052 29.640 29.762 -0.117 0.000 1.377 70 H HN 0.569 nan 8.280 nan 0.000 0.519 71 K N 0.018 120.423 120.400 0.007 0.000 2.148 71 K HA 0.029 4.375 4.320 0.044 0.000 0.204 71 K C 2.102 178.686 176.600 -0.028 0.000 1.050 71 K CA 0.918 57.198 56.287 -0.012 0.000 0.942 71 K CB 0.219 32.703 32.500 -0.026 0.000 0.724 71 K HN 0.125 nan 8.250 nan 0.000 0.446 72 A N 0.755 123.542 122.820 -0.056 0.000 2.238 72 A HA 0.055 4.401 4.320 0.044 0.000 0.210 72 A C 0.829 178.386 177.584 -0.045 0.000 1.179 72 A CA 0.534 52.539 52.037 -0.054 0.000 0.827 72 A CB 0.355 19.315 19.000 -0.067 0.000 0.856 72 A HN 0.226 nan 8.150 nan 0.000 0.488 73 T N -2.459 112.071 114.554 -0.040 0.000 2.711 73 T HA 0.436 4.813 4.350 0.044 0.000 0.302 73 T C -0.408 174.306 174.700 0.024 0.000 1.373 73 T CA -0.416 61.675 62.100 -0.015 0.000 1.000 73 T CB 1.222 70.073 68.868 -0.028 0.000 1.483 73 T HN 0.046 nan 8.240 nan 0.000 0.499 74 K N -0.277 120.152 120.400 0.049 0.000 2.491 74 K HA 0.284 4.630 4.320 0.044 0.000 0.211 74 K C -0.273 176.395 176.600 0.114 0.000 1.210 74 K CA -0.036 56.295 56.287 0.073 0.000 1.003 74 K CB 0.621 33.150 32.500 0.049 0.000 1.009 74 K HN 0.325 nan 8.250 nan 0.000 0.577 75 D N 0.143 120.628 120.400 0.141 0.000 2.525 75 D HA 0.092 4.759 4.640 0.044 0.000 0.231 75 D C -1.084 175.396 176.300 0.301 0.000 1.216 75 D CA -0.077 54.047 54.000 0.207 0.000 0.813 75 D CB 0.867 41.786 40.800 0.198 0.000 1.108 75 D HN -0.040 nan 8.370 nan 0.000 0.524 76 L N 1.531 122.876 121.223 0.203 0.000 2.307 76 L HA 0.476 4.842 4.340 0.044 0.000 0.284 76 L C -1.088 175.759 176.870 -0.037 0.000 1.023 76 L CA -0.916 53.998 54.840 0.124 0.000 0.810 76 L CB 1.406 43.464 42.059 -0.001 0.000 1.231 76 L HN -0.178 nan 8.230 nan 0.000 0.423 77 L N 6.374 127.481 121.223 -0.195 0.000 2.305 77 L HA 0.532 4.898 4.340 0.044 0.000 0.281 77 L C -0.783 175.956 176.870 -0.220 0.000 1.085 77 L CA 0.086 54.625 54.840 -0.502 0.000 0.813 77 L CB 0.629 42.110 42.059 -0.963 0.000 1.157 77 L HN 0.448 nan 8.230 nan 0.000 0.436 78 I N 5.270 125.723 120.570 -0.195 0.000 2.362 78 I HA 0.739 4.935 4.170 0.044 0.000 0.289 78 I C -0.060 176.094 176.117 0.061 0.000 0.994 78 I CA -0.482 60.793 61.300 -0.042 0.000 1.158 78 I CB 0.830 38.720 38.000 -0.183 0.000 1.315 78 I HN 0.762 nan 8.210 nan 0.000 0.451 79 A N 4.527 127.466 122.820 0.198 0.000 2.566 79 A HA 0.918 5.264 4.320 0.044 0.000 0.292 79 A C -0.364 177.303 177.584 0.138 0.000 1.112 79 A CA -0.513 51.599 52.037 0.125 0.000 0.707 79 A CB 2.075 21.070 19.000 -0.009 0.000 1.302 79 A HN 0.748 nan 8.150 nan 0.000 0.409 80 T N -1.849 112.703 114.554 -0.003 0.000 2.907 80 T HA 0.738 5.114 4.350 0.044 0.000 0.292 80 T C -1.029 173.503 174.700 -0.279 0.000 1.043 80 T CA -0.708 61.299 62.100 -0.155 0.000 1.003 80 T CB 1.453 70.266 68.868 -0.092 0.000 1.084 80 T HN 1.023 nan 8.240 nan 0.000 0.483 81 V N 1.224 120.850 119.914 -0.480 0.000 2.483 81 V HA 0.745 4.891 4.120 0.044 0.000 0.297 81 V C 0.554 176.390 176.094 -0.429 0.000 1.027 81 V CA -0.749 61.231 62.300 -0.534 0.000 0.855 81 V CB 1.698 32.941 31.823 -0.968 0.000 0.995 81 V HN 1.283 nan 8.190 nan 0.000 0.424 82 G N 3.569 112.171 108.800 -0.329 0.000 2.335 82 G HA2 0.584 4.570 3.960 0.044 0.000 0.314 82 G HA3 0.584 4.570 3.960 0.044 0.000 0.314 82 G C -0.844 173.918 174.900 -0.231 0.000 1.129 82 G CA -0.366 44.542 45.100 -0.320 0.000 0.912 82 G HN 0.539 nan 8.290 nan 0.000 0.443 83 V N 1.610 121.403 119.914 -0.203 0.000 2.398 83 V HA 0.752 4.899 4.120 0.044 0.000 0.286 83 V C 0.589 176.695 176.094 0.019 0.000 1.026 83 V CA -0.864 61.414 62.300 -0.037 0.000 0.868 83 V CB 0.855 32.747 31.823 0.116 0.000 0.982 83 V HN 0.991 nan 8.190 nan 0.000 0.443 84 K N 0.934 121.354 120.400 0.034 0.000 2.110 84 K HA 0.681 5.028 4.320 0.044 0.000 0.263 84 K C 0.419 177.068 176.600 0.082 0.000 0.975 84 K CA 0.108 56.432 56.287 0.062 0.000 0.895 84 K CB 0.912 33.445 32.500 0.055 0.000 1.060 84 K HN 0.889 nan 8.250 nan 0.000 0.448 85 D N -1.052 119.402 120.400 0.089 0.000 2.490 85 D HA 0.304 4.971 4.640 0.044 0.000 0.244 85 D C 1.281 177.615 176.300 0.056 0.000 0.979 85 D CA 1.157 55.203 54.000 0.077 0.000 0.924 85 D CB -0.875 nan 40.800 nan 0.000 1.075 85 D HN 1.046 nan 8.370 nan 0.000 0.488 86 Y N -0.123 120.212 120.300 0.058 0.000 2.219 86 Y HA 0.489 5.065 4.550 0.044 0.000 0.375 86 Y C 1.917 177.845 175.900 0.046 0.000 1.333 86 Y CA -0.547 57.581 58.100 0.047 0.000 1.799 86 Y CB -0.623 nan 38.460 nan 0.000 1.611 86 Y HN 1.423 nan 8.280 nan 0.000 0.635 87 G N -1.862 106.961 108.800 0.039 0.000 2.855 87 G HA2 0.399 4.385 3.960 0.044 0.000 0.352 87 G HA3 0.399 4.385 3.960 0.044 0.000 0.352 87 G C -0.335 174.582 174.900 0.028 0.000 1.415 87 G CA 0.340 45.461 45.100 0.035 0.000 0.871 87 G HN 2.381 nan 8.290 nan 0.000 0.543 88 E N -1.027 119.187 120.200 0.024 0.000 2.052 88 E HA 0.779 5.156 4.350 0.044 0.000 0.283 88 E C 1.076 177.690 176.600 0.024 0.000 1.071 88 E CA 0.716 57.128 56.400 0.021 0.000 0.851 88 E CB 0.403 nan 29.700 nan 0.000 1.066 88 E HN 2.357 nan 8.360 nan 0.000 0.396 89 L N 0.493 121.732 121.223 0.025 0.000 2.488 89 L HA 1.008 5.374 4.340 0.044 0.000 0.249 89 L C 0.730 177.612 176.870 0.020 0.000 1.151 89 L CA -0.228 54.629 54.840 0.029 0.000 0.806 89 L CB 0.201 nan 42.059 nan 0.000 1.261 89 L HN 1.109 nan 8.230 nan 0.000 0.484 90 E N -0.564 119.645 120.200 0.016 0.000 2.293 90 E HA 0.550 4.926 4.350 0.044 0.000 0.270 90 E C 0.318 176.914 176.600 -0.007 0.000 0.879 90 E CA -0.242 56.158 56.400 -0.000 0.000 0.756 90 E CB 1.055 30.747 29.700 -0.013 0.000 1.208 90 E HN 1.173 nan 8.360 nan 0.000 0.428 91 N N -0.076 118.616 118.700 -0.013 0.000 2.778 91 N HA -0.236 4.530 4.740 0.044 0.000 0.249 91 N C 1.143 176.661 175.510 0.015 0.000 1.069 91 N CA 1.392 54.432 53.050 -0.017 0.000 0.831 91 N CB -0.746 37.709 38.487 -0.053 0.000 1.142 91 N HN 0.723 nan 8.380 nan 0.000 0.573 92 K N 1.173 121.587 120.400 0.022 0.000 2.097 92 K HA 0.091 4.437 4.320 0.044 0.000 0.206 92 K C 1.907 178.517 176.600 0.016 0.000 1.049 92 K CA 1.891 58.200 56.287 0.036 0.000 0.933 92 K CB -0.493 32.025 32.500 0.030 0.000 0.717 92 K HN 0.287 nan 8.250 nan 0.000 0.442 93 A N 0.822 123.641 122.820 -0.003 0.000 1.972 93 A HA -0.064 4.283 4.320 0.044 0.000 0.219 93 A C 2.172 179.726 177.584 -0.049 0.000 1.169 93 A CA 1.392 53.413 52.037 -0.027 0.000 0.635 93 A CB -0.593 18.394 19.000 -0.023 0.000 0.810 93 A HN 0.342 nan 8.150 nan 0.000 0.446 94 L N -0.862 120.347 121.223 -0.023 0.000 1.976 94 L HA -0.156 4.210 4.340 0.044 0.000 0.209 94 L C 2.867 179.779 176.870 0.070 0.000 1.071 94 L CA 1.409 56.251 54.840 0.002 0.000 0.746 94 L CB -0.962 41.080 42.059 -0.028 0.000 0.890 94 L HN 0.488 nan 8.230 nan 0.000 0.432 95 G N -0.816 108.051 108.800 0.112 0.000 2.448 95 G HA2 -0.248 3.738 3.960 0.044 0.000 0.219 95 G HA3 -0.248 3.738 3.960 0.044 0.000 0.219 95 G C 1.101 175.983 174.900 -0.030 0.000 1.127 95 G CA 0.774 45.916 45.100 0.069 0.000 0.766 95 G HN 0.314 nan 8.290 nan 0.000 0.552 96 D N 0.276 120.650 120.400 -0.043 0.000 2.097 96 D HA -0.077 4.590 4.640 0.044 0.000 0.197 96 D C 2.529 178.742 176.300 -0.145 0.000 0.984 96 D CA 0.799 54.756 54.000 -0.072 0.000 0.826 96 D CB -0.186 40.577 40.800 -0.061 0.000 0.973 96 D HN 0.155 nan 8.370 nan 0.000 0.460 97 R N 0.127 120.480 120.500 -0.244 0.000 2.091 97 R HA -0.153 4.214 4.340 0.044 0.000 0.238 97 R C 1.282 177.206 176.300 -0.628 0.000 1.136 97 R CA 1.383 57.208 56.100 -0.457 0.000 0.959 97 R CB -0.793 29.145 30.300 -0.605 0.000 0.856 97 R HN 0.274 nan 8.270 nan 0.000 0.437 98 Y N 0.903 121.066 120.300 -0.228 0.000 2.485 98 Y HA 0.287 4.865 4.550 0.046 0.000 0.260 98 Y C 0.091 175.929 175.900 -0.104 0.000 1.173 98 Y CA -0.170 57.759 58.100 -0.286 0.000 1.252 98 Y CB 0.018 37.906 38.460 -0.953 0.000 1.123 98 Y HN 0.026 nan 8.280 nan 0.000 0.524 99 K N -0.498 119.898 120.400 -0.008 0.000 3.016 99 K HA -0.171 4.176 4.320 0.044 0.000 0.262 99 K C -0.351 176.249 176.600 0.001 0.000 1.043 99 K CA 0.697 56.988 56.287 0.007 0.000 0.761 99 K CB -2.586 29.935 32.500 0.035 0.000 1.230 99 K HN 0.212 nan 8.250 nan 0.000 0.485 100 V N -0.987 118.918 119.914 -0.015 0.000 2.483 100 V HA 0.716 4.863 4.120 0.044 0.000 0.295 100 V C 0.131 176.095 176.094 -0.216 0.000 1.035 100 V CA -0.578 61.687 62.300 -0.059 0.000 0.896 100 V CB 1.888 33.785 31.823 0.123 0.000 0.986 100 V HN 0.316 nan 8.190 nan 0.000 0.447 101 D N 1.852 121.905 120.400 -0.578 0.000 2.895 101 D HA 0.404 5.071 4.640 0.044 0.000 0.320 101 D C 0.957 176.513 176.300 -1.240 0.000 1.249 101 D CA 0.233 53.784 54.000 -0.749 0.000 0.997 101 D CB 0.444 41.079 40.800 -0.275 0.000 1.430 101 D HN 0.492 nan 8.370 nan 0.000 0.558 102 D N -0.654 119.378 120.400 -0.613 0.000 2.200 102 D HA -0.264 4.402 4.640 0.044 0.000 0.192 102 D C 1.916 178.049 176.300 -0.278 0.000 1.008 102 D CA 4.060 57.874 54.000 -0.309 0.000 0.872 102 D CB -1.198 39.551 40.800 -0.085 0.000 0.923 102 D HN 0.698 nan 8.370 nan 0.000 0.447 103 K N -0.100 120.142 120.400 -0.264 0.000 2.211 103 K HA -0.115 4.231 4.320 0.044 0.000 0.204 103 K C 1.970 178.462 176.600 -0.181 0.000 1.047 103 K CA 1.889 58.071 56.287 -0.175 0.000 0.935 103 K CB -0.826 nan 32.500 nan 0.000 0.728 103 K HN 0.734 nan 8.250 nan 0.000 0.452 104 N N -1.585 116.931 118.700 -0.307 0.000 2.407 104 N HA 0.209 4.976 4.740 0.044 0.000 0.182 104 N C -0.279 175.212 175.510 -0.032 0.000 1.079 104 N CA -0.461 52.476 53.050 -0.188 0.000 0.882 104 N CB 0.359 38.725 38.487 -0.201 0.000 1.106 104 N HN 0.273 nan 8.380 nan 0.000 0.461 105 F N 2.563 122.510 119.950 -0.006 0.000 2.506 105 F HA 0.200 4.753 4.527 0.044 0.000 0.351 105 F C -1.521 174.261 175.800 -0.030 0.000 1.136 105 F CA -2.875 55.121 58.000 -0.005 0.000 1.298 105 F CB -0.296 38.702 39.000 -0.002 0.000 1.145 105 F HN -0.033 nan 8.300 nan 0.000 0.593 106 P HA 0.254 nan 4.420 nan 0.000 0.284 106 P C -1.297 176.085 177.300 0.137 0.000 1.253 106 P CA -0.439 62.747 63.100 0.143 0.000 0.800 106 P CB 1.326 33.023 31.700 -0.006 0.000 0.961 107 S N 2.157 117.991 115.700 0.224 0.000 2.519 107 S HA 0.507 5.003 4.470 0.044 0.000 0.309 107 S C -0.148 174.584 174.600 0.220 0.000 1.100 107 S CA -0.440 57.864 58.200 0.173 0.000 1.059 107 S CB 0.588 63.983 63.200 0.325 0.000 1.008 107 S HN 0.256 nan 8.310 nan 0.000 0.478 108 I N 3.445 124.016 120.570 0.002 0.000 2.339 108 I HA 0.485 4.682 4.170 0.044 0.000 0.290 108 I C -0.891 175.212 176.117 -0.022 0.000 0.994 108 I CA -0.303 61.030 61.300 0.054 0.000 1.191 108 I CB 0.377 38.321 38.000 -0.094 0.000 1.343 108 I HN 0.443 nan 8.210 nan 0.000 0.458 109 F N 6.450 126.477 119.950 0.129 0.000 2.492 109 F HA 0.661 5.213 4.527 0.042 0.000 0.327 109 F C -0.309 175.553 175.800 0.104 0.000 1.079 109 F CA -0.970 57.037 58.000 0.012 0.000 0.967 109 F CB 1.688 40.518 39.000 -0.285 0.000 1.169 109 F HN 0.159 nan 8.300 nan 0.000 0.472 110 L N 3.846 125.147 121.223 0.130 0.000 2.377 110 L HA 0.592 4.959 4.340 0.044 0.000 0.270 110 L C -1.720 175.141 176.870 -0.016 0.000 0.991 110 L CA -0.355 54.549 54.840 0.107 0.000 0.851 110 L CB 0.225 42.263 42.059 -0.034 0.000 1.218 110 L HN 0.372 nan 8.230 nan 0.000 0.420 111 F N 3.445 123.572 119.950 0.295 0.000 2.399 111 F HA 0.554 5.107 4.527 0.042 0.000 0.328 111 F C 0.667 176.596 175.800 0.214 0.000 1.084 111 F CA -0.516 57.642 58.000 0.264 0.000 1.053 111 F CB 1.315 40.430 39.000 0.193 0.000 1.209 111 F HN 0.278 nan 8.300 nan 0.000 0.502 112 K N 0.908 121.515 120.400 0.345 0.000 3.205 112 K HA 0.425 4.772 4.320 0.044 0.000 0.202 112 K C 0.371 177.000 176.600 0.049 0.000 1.160 112 K CA 0.112 56.490 56.287 0.151 0.000 0.995 112 K CB 0.734 33.330 32.500 0.160 0.000 1.041 112 K HN 0.825 nan 8.250 nan 0.000 0.507 113 G N 0.730 109.572 108.800 0.071 0.000 2.176 113 G HA2 -0.252 3.735 3.960 0.044 0.000 0.232 113 G HA3 -0.252 3.735 3.960 0.044 0.000 0.232 113 G C -0.348 174.581 174.900 0.048 0.000 0.986 113 G CA -0.133 44.978 45.100 0.018 0.000 0.643 113 G HN 0.425 nan 8.290 nan 0.000 0.522 114 N N -0.633 118.137 118.700 0.117 0.000 2.493 114 N HA 0.572 5.338 4.740 0.044 0.000 0.279 114 N C 0.856 176.509 175.510 0.238 0.000 1.082 114 N CA 0.530 53.664 53.050 0.139 0.000 0.963 114 N CB 1.173 39.756 38.487 0.160 0.000 1.627 114 N HN 0.603 nan 8.380 nan 0.000 0.499 115 A N 2.170 125.090 122.820 0.166 0.000 2.121 115 A HA -0.050 4.296 4.320 0.044 0.000 0.218 115 A C 0.930 178.900 177.584 0.642 0.000 1.154 115 A CA 1.256 53.458 52.037 0.274 0.000 0.679 115 A CB -0.036 19.106 19.000 0.237 0.000 0.795 115 A HN 0.705 nan 8.150 nan 0.000 0.458 116 D N -0.657 120.044 120.400 0.501 0.000 2.354 116 D HA 0.242 4.909 4.640 0.044 0.000 0.209 116 D C 0.664 177.253 176.300 0.482 0.000 1.015 116 D CA 1.062 55.360 54.000 0.496 0.000 0.867 116 D CB 0.240 41.205 40.800 0.274 0.000 0.933 116 D HN 0.608 nan 8.370 nan 0.000 0.520 117 E N 0.547 121.030 120.200 0.472 0.000 2.191 117 E HA 0.568 4.944 4.350 0.044 0.000 0.263 117 E C -0.926 175.901 176.600 0.377 0.000 0.881 117 E CA -0.942 55.617 56.400 0.264 0.000 0.757 117 E CB 0.844 30.646 29.700 0.170 0.000 1.147 117 E HN 0.267 nan 8.360 nan 0.000 0.414 118 Y N -1.478 118.907 120.300 0.140 0.000 2.677 118 Y HA 0.725 5.301 4.550 0.044 0.000 0.334 118 Y C -0.544 175.351 175.900 -0.009 0.000 1.196 118 Y CA -1.221 56.866 58.100 -0.021 0.000 1.059 118 Y CB 0.665 38.938 38.460 -0.313 0.000 1.315 118 Y HN 0.778 nan 8.280 nan 0.000 0.455 119 V N -0.488 119.485 119.914 0.100 0.000 2.960 119 V HA 0.766 4.912 4.120 0.044 0.000 0.315 119 V C -1.046 175.155 176.094 0.180 0.000 1.087 119 V CA -0.802 61.555 62.300 0.094 0.000 0.982 119 V CB 1.860 33.706 31.823 0.038 0.000 1.039 119 V HN 1.087 nan 8.190 nan 0.000 0.437 120 Q N 1.432 121.273 119.800 0.067 0.000 2.397 120 Q HA 0.579 4.945 4.340 0.044 0.000 0.275 120 Q C -1.633 174.185 176.000 -0.302 0.000 1.090 120 Q CA -1.034 54.599 55.803 -0.283 0.000 0.809 120 Q CB 2.480 30.835 28.738 -0.637 0.000 1.362 120 Q HN 0.935 nan 8.270 nan 0.000 0.431 121 L N 5.188 125.999 121.223 -0.687 0.000 2.410 121 L HA 0.325 4.691 4.340 0.044 0.000 0.273 121 L C -2.179 174.383 176.870 -0.513 0.000 1.144 121 L CA -1.030 53.275 54.840 -0.892 0.000 0.863 121 L CB 0.545 41.980 42.059 -1.040 0.000 1.140 121 L HN 0.496 nan 8.230 nan 0.000 0.463 122 P HA 0.128 nan 4.420 nan 0.000 0.267 122 P C 0.346 177.357 177.300 -0.482 0.000 1.205 122 P CA 0.133 62.979 63.100 -0.424 0.000 0.765 122 P CB 0.758 32.166 31.700 -0.487 0.000 0.828 123 S N 2.279 117.804 115.700 -0.292 0.000 2.493 123 S HA -0.180 4.317 4.470 0.044 0.000 0.243 123 S C 1.420 175.934 174.600 -0.143 0.000 0.991 123 S CA 0.918 59.004 58.200 -0.190 0.000 0.957 123 S CB -1.190 61.952 63.200 -0.096 0.000 0.756 123 S HN 0.726 nan 8.310 nan 0.000 0.521 124 H N -0.667 118.356 119.070 -0.077 0.000 2.539 124 H HA 0.311 4.894 4.556 0.044 0.000 0.267 124 H C -0.417 174.874 175.328 -0.062 0.000 0.982 124 H CA 0.143 56.155 56.048 -0.059 0.000 1.146 124 H CB -0.548 29.186 29.762 -0.047 0.000 1.382 124 H HN 0.250 nan 8.280 nan 0.000 0.577 125 V N 3.203 122.982 119.914 -0.225 0.000 2.364 125 V HA 0.011 4.157 4.120 0.044 0.000 0.272 125 V C 0.061 176.089 176.094 -0.109 0.000 1.036 125 V CA -0.879 61.335 62.300 -0.144 0.000 0.880 125 V CB 1.273 32.949 31.823 -0.244 0.000 0.991 125 V HN 0.255 nan 8.190 nan 0.000 0.460 126 D N 3.394 123.763 120.400 -0.051 0.000 2.581 126 D HA -0.029 4.638 4.640 0.044 0.000 0.238 126 D C 0.304 176.566 176.300 -0.062 0.000 1.145 126 D CA 0.334 54.309 54.000 -0.041 0.000 0.866 126 D CB 1.396 42.186 40.800 -0.017 0.000 1.151 126 D HN 0.329 nan 8.370 nan 0.000 0.500 127 V N 4.293 124.171 119.914 -0.060 0.000 2.356 127 V HA 0.012 4.159 4.120 0.044 0.000 0.244 127 V C 1.051 177.133 176.094 -0.019 0.000 1.120 127 V CA 0.373 62.642 62.300 -0.051 0.000 1.181 127 V CB -0.676 31.130 31.823 -0.028 0.000 1.244 127 V HN 0.579 nan 8.190 nan 0.000 0.487 128 T N 1.340 115.873 114.554 -0.035 0.000 2.930 128 T HA 0.531 4.908 4.350 0.044 0.000 0.290 128 T C 0.669 175.356 174.700 -0.022 0.000 1.052 128 T CA -0.742 61.351 62.100 -0.011 0.000 1.017 128 T CB 1.956 70.822 68.868 -0.003 0.000 1.137 128 T HN 0.167 nan 8.240 nan 0.000 0.511 129 L N 1.881 123.116 121.223 0.019 0.000 2.013 129 L HA 0.041 4.408 4.340 0.044 0.000 0.212 129 L C 2.519 179.410 176.870 0.035 0.000 1.073 129 L CA 3.242 58.114 54.840 0.052 0.000 0.753 129 L CB -1.416 40.693 42.059 0.084 0.000 0.890 129 L HN 1.021 nan 8.230 nan 0.000 0.432 130 D N -1.032 119.384 120.400 0.026 0.000 2.092 130 D HA -0.269 4.398 4.640 0.044 0.000 0.193 130 D C 1.779 178.079 176.300 0.001 0.000 0.994 130 D CA 1.606 55.620 54.000 0.023 0.000 0.828 130 D CB -0.845 39.969 40.800 0.023 0.000 0.963 130 D HN 0.571 nan 8.370 nan 0.000 0.450 131 N N 0.005 118.691 118.700 -0.024 0.000 2.223 131 N HA -0.063 4.703 4.740 0.044 0.000 0.185 131 N C 1.739 177.205 175.510 -0.073 0.000 1.016 131 N CA 0.531 53.557 53.050 -0.040 0.000 0.863 131 N CB -0.313 38.139 38.487 -0.058 0.000 0.983 131 N HN 0.272 nan 8.380 nan 0.000 0.429 132 L N 1.618 122.738 121.223 -0.172 0.000 1.994 132 L HA -0.093 4.274 4.340 0.044 0.000 0.208 132 L C 1.973 178.672 176.870 -0.286 0.000 1.071 132 L CA 1.612 56.216 54.840 -0.392 0.000 0.745 132 L CB -0.954 40.621 42.059 -0.807 0.000 0.892 132 L HN 0.114 nan 8.230 nan 0.000 0.431 133 K N -0.861 119.496 120.400 -0.073 0.000 2.032 133 K HA -0.178 4.169 4.320 0.044 0.000 0.209 133 K C 2.054 178.702 176.600 0.079 0.000 1.048 133 K CA 1.617 57.988 56.287 0.140 0.000 0.927 133 K CB -0.334 32.257 32.500 0.152 0.000 0.712 133 K HN 0.341 nan 8.250 nan 0.000 0.441 134 A N 0.852 123.702 122.820 0.051 0.000 1.930 134 A HA -0.165 4.181 4.320 0.044 0.000 0.217 134 A C 1.973 179.603 177.584 0.076 0.000 1.175 134 A CA 1.048 53.114 52.037 0.049 0.000 0.627 134 A CB -0.659 18.366 19.000 0.042 0.000 0.815 134 A HN 0.347 nan 8.150 nan 0.000 0.443 135 F N 0.988 120.893 119.950 -0.076 0.000 2.091 135 F HA -0.191 4.362 4.527 0.043 0.000 0.299 135 F C 2.228 177.994 175.800 -0.056 0.000 1.103 135 F CA 2.033 59.985 58.000 -0.081 0.000 1.228 135 F CB -0.531 38.397 39.000 -0.120 0.000 0.984 135 F HN 0.040 nan 8.300 nan 0.000 0.477 136 V N -0.781 119.092 119.914 -0.068 0.000 2.379 136 V HA -0.228 3.918 4.120 0.044 0.000 0.245 136 V C 2.453 178.451 176.094 -0.160 0.000 1.044 136 V CA 1.932 64.137 62.300 -0.159 0.000 1.036 136 V CB -0.911 30.937 31.823 0.042 0.000 0.664 136 V HN 0.326 nan 8.190 nan 0.000 0.453 137 S N 0.572 116.227 115.700 -0.075 0.000 2.383 137 S HA -0.108 4.388 4.470 0.044 0.000 0.227 137 S C 2.177 176.723 174.600 -0.089 0.000 1.026 137 S CA 1.280 59.435 58.200 -0.075 0.000 0.981 137 S CB -0.432 62.751 63.200 -0.028 0.000 0.818 137 S HN 0.633 nan 8.310 nan 0.000 0.472 138 A N 1.864 124.635 122.820 -0.082 0.000 2.067 138 A HA -0.032 4.315 4.320 0.044 0.000 0.219 138 A C 1.773 179.280 177.584 -0.129 0.000 1.158 138 A CA 1.116 53.108 52.037 -0.075 0.000 0.661 138 A CB -0.224 18.760 19.000 -0.027 0.000 0.801 138 A HN 0.456 nan 8.150 nan 0.000 0.452 139 N N -1.128 117.438 118.700 -0.222 0.000 2.227 139 N HA 0.044 4.811 4.740 0.044 0.000 0.196 139 N C 0.168 175.552 175.510 -0.210 0.000 1.142 139 N CA 1.082 53.981 53.050 -0.252 0.000 0.887 139 N CB 0.871 39.081 38.487 -0.462 0.000 1.022 139 N HN 0.634 nan 8.380 nan 0.000 0.500 140 T N -2.261 112.146 114.554 -0.246 0.000 2.812 140 T HA 0.443 4.819 4.350 0.044 0.000 0.294 140 T C -2.652 171.897 174.700 -0.251 0.000 1.159 140 T CA -1.236 60.662 62.100 -0.337 0.000 1.008 140 T CB 2.063 70.509 68.868 -0.704 0.000 1.289 140 T HN -0.292 nan 8.240 nan 0.000 0.514 141 P HA 0.347 nan 4.420 nan 0.000 0.255 141 P C -0.384 176.838 177.300 -0.129 0.000 1.301 141 P CA -0.087 62.938 63.100 -0.125 0.000 0.817 141 P CB -0.194 31.483 31.700 -0.039 0.000 1.259 142 L N -0.844 120.260 121.223 -0.198 0.000 2.325 142 L HA 0.522 4.889 4.340 0.044 0.000 0.279 142 L C 0.389 177.206 176.870 -0.089 0.000 1.054 142 L CA -1.242 53.514 54.840 -0.139 0.000 0.804 142 L CB 0.323 42.274 42.059 -0.180 0.000 1.200 142 L HN -0.041 nan 8.230 nan 0.000 0.436 143 Y N 2.847 123.115 120.300 -0.054 0.000 2.328 143 Y HA 0.718 5.294 4.550 0.044 0.000 0.337 143 Y C -0.496 175.390 175.900 -0.024 0.000 0.966 143 Y CA -1.093 56.989 58.100 -0.031 0.000 1.136 143 Y CB 0.956 nan 38.460 nan 0.000 1.170 143 Y HN 0.605 nan 8.280 nan 0.000 0.470 144 I N 5.143 125.709 120.570 -0.006 0.000 2.330 144 I HA 0.524 4.721 4.170 0.044 0.000 0.286 144 I C 0.831 176.958 176.117 0.016 0.000 1.025 144 I CA -0.553 60.746 61.300 -0.001 0.000 1.197 144 I CB 1.271 39.284 38.000 0.022 0.000 1.358 144 I HN 0.847 nan 8.210 nan 0.000 0.467 145 G N 5.549 114.352 108.800 0.004 0.000 2.557 145 G HA2 0.491 4.478 3.960 0.044 0.000 0.302 145 G HA3 0.491 4.478 3.960 0.044 0.000 0.302 145 G C -0.153 174.758 174.900 0.018 0.000 1.311 145 G CA -0.836 44.273 45.100 0.015 0.000 1.030 145 G HN 0.481 nan 8.290 nan 0.000 0.509 146 R N -0.362 120.152 120.500 0.024 0.000 2.590 146 R HA 0.105 4.471 4.340 0.044 0.000 0.274 146 R C -0.306 176.004 176.300 0.016 0.000 1.061 146 R CA -0.101 56.013 56.100 0.024 0.000 1.081 146 R CB 0.466 30.783 30.300 0.028 0.000 0.984 146 R HN 0.473 nan 8.270 nan 0.000 0.448 147 D N 0.669 121.074 120.400 0.009 0.000 2.520 147 D HA 0.134 4.800 4.640 0.044 0.000 0.243 147 D C 1.330 177.633 176.300 0.006 0.000 1.160 147 D CA 1.453 55.454 54.000 0.001 0.000 0.877 147 D CB 0.633 41.432 40.800 -0.002 0.000 1.150 147 D HN 0.741 nan 8.370 nan 0.000 0.494 148 G N 2.122 110.924 108.800 0.004 0.000 2.313 148 G HA2 -0.283 3.703 3.960 0.044 0.000 0.215 148 G HA3 -0.283 3.703 3.960 0.044 0.000 0.215 148 G C 0.769 175.703 174.900 0.056 0.000 1.023 148 G CA 0.042 45.148 45.100 0.009 0.000 0.626 148 G HN 0.853 nan 8.290 nan 0.000 0.503 149 C N 1.580 120.924 119.300 0.073 0.000 2.652 149 C HA 0.642 5.128 4.460 0.044 0.000 0.412 149 C C 0.831 175.862 174.990 0.070 0.000 1.294 149 C CA -0.030 59.084 59.018 0.160 0.000 2.127 149 C CB -0.222 27.588 27.740 0.117 0.000 2.691 149 C HN 0.400 nan 8.230 nan 0.000 0.615 150 I N 2.506 123.075 120.570 -0.001 0.000 2.436 150 I HA 0.368 4.564 4.170 0.044 0.000 0.289 150 I C 1.067 177.110 176.117 -0.124 0.000 1.010 150 I CA -0.320 60.851 61.300 -0.215 0.000 1.098 150 I CB 1.481 39.055 38.000 -0.711 0.000 1.266 150 I HN 0.894 nan 8.210 nan 0.000 0.434 151 K N 4.138 124.503 120.400 -0.058 0.000 1.991 151 K HA -0.165 4.181 4.320 0.044 0.000 0.212 151 K C 2.099 178.709 176.600 0.016 0.000 1.049 151 K CA 2.147 58.428 56.287 -0.010 0.000 0.932 151 K CB -1.305 nan 32.500 nan 0.000 0.717 151 K HN 0.802 nan 8.250 nan 0.000 0.441 152 E N 0.290 120.514 120.200 0.040 0.000 2.114 152 E HA -0.182 4.194 4.350 0.044 0.000 0.199 152 E C 1.964 178.657 176.600 0.154 0.000 1.008 152 E CA 1.766 58.225 56.400 0.097 0.000 0.810 152 E CB -0.805 28.978 29.700 0.138 0.000 0.739 152 E HN 0.631 nan 8.360 nan 0.000 0.456 153 F N 1.475 121.286 119.950 -0.232 0.000 2.128 153 F HA 0.011 4.565 4.527 0.046 0.000 0.295 153 F C 2.316 177.968 175.800 -0.247 0.000 1.100 153 F CA 1.172 58.968 58.000 -0.340 0.000 1.260 153 F CB -0.864 37.664 39.000 -0.786 0.000 1.009 153 F HN 0.126 nan 8.300 nan 0.000 0.476 154 N N 0.622 119.340 118.700 0.030 0.000 2.060 154 N HA -0.220 4.547 4.740 0.044 0.000 0.195 154 N C 1.745 177.261 175.510 0.010 0.000 1.028 154 N CA 1.736 54.802 53.050 0.026 0.000 0.861 154 N CB -0.552 37.960 38.487 0.043 0.000 1.029 154 N HN 0.396 nan 8.380 nan 0.000 0.428 155 E N -0.294 119.915 120.200 0.015 0.000 2.153 155 E HA -0.116 4.261 4.350 0.044 0.000 0.194 155 E C 1.772 178.375 176.600 0.004 0.000 0.988 155 E CA 1.180 57.587 56.400 0.010 0.000 0.811 155 E CB 0.059 29.766 29.700 0.011 0.000 0.746 155 E HN 0.402 nan 8.360 nan 0.000 0.466 156 V N -1.530 118.377 119.914 -0.011 0.000 3.306 156 V HA 0.012 4.158 4.120 0.044 0.000 0.264 156 V C 1.617 177.728 176.094 0.028 0.000 1.149 156 V CA 0.848 63.144 62.300 -0.007 0.000 1.143 156 V CB -0.261 31.535 31.823 -0.045 0.000 0.767 156 V HN 0.128 nan 8.190 nan 0.000 0.476 157 L N 0.498 121.730 121.223 0.016 0.000 2.592 157 L HA 0.348 4.715 4.340 0.044 0.000 0.227 157 L C 1.626 178.547 176.870 0.085 0.000 1.127 157 L CA 0.426 55.296 54.840 0.051 0.000 0.884 157 L CB -0.641 41.364 42.059 -0.088 0.000 1.065 157 L HN 0.362 nan 8.230 nan 0.000 0.457 158 K N 0.705 121.142 120.400 0.061 0.000 2.453 158 K HA 0.293 4.639 4.320 0.044 0.000 0.280 158 K C 0.946 177.615 176.600 0.116 0.000 1.045 158 K CA 0.719 57.046 56.287 0.068 0.000 1.059 158 K CB -1.504 31.022 32.500 0.044 0.000 0.901 158 K HN 0.499 nan 8.250 nan 0.000 0.475 159 N N 0.302 119.087 118.700 0.142 0.000 2.740 159 N HA -0.269 4.498 4.740 0.044 0.000 0.248 159 N C 0.861 176.499 175.510 0.213 0.000 1.062 159 N CA 1.724 54.870 53.050 0.159 0.000 0.704 159 N CB -2.694 nan 38.487 nan 0.000 0.968 159 N HN 1.450 nan 8.380 nan 0.000 0.547 160 Y N -0.754 119.654 120.300 0.179 0.000 2.256 160 Y HA 0.020 4.597 4.550 0.045 0.000 0.288 160 Y C 2.479 178.508 175.900 0.215 0.000 1.155 160 Y CA 2.643 60.875 58.100 0.220 0.000 1.203 160 Y CB -0.265 38.413 38.460 0.363 0.000 0.980 160 Y HN 0.794 nan 8.280 nan 0.000 0.530 161 A N 0.030 123.018 122.820 0.280 0.000 2.066 161 A HA -0.096 4.250 4.320 0.044 0.000 0.218 161 A C 1.585 179.187 177.584 0.030 0.000 1.157 161 A CA 1.286 53.431 52.037 0.180 0.000 0.670 161 A CB -0.384 18.856 19.000 0.401 0.000 0.804 161 A HN 0.576 nan 8.150 nan 0.000 0.453 162 N N 0.331 119.041 118.700 0.016 0.000 2.251 162 N HA 0.180 4.946 4.740 0.044 0.000 0.217 162 N C 0.111 175.600 175.510 -0.036 0.000 1.124 162 N CA 0.063 53.102 53.050 -0.018 0.000 0.843 162 N CB 0.254 38.734 38.487 -0.011 0.000 1.024 162 N HN 0.759 nan 8.380 nan 0.000 0.501 163 I N -1.542 118.981 120.570 -0.078 0.000 2.488 163 I HA 0.556 4.753 4.170 0.044 0.000 0.299 163 I C -2.551 173.516 176.117 -0.083 0.000 0.984 163 I CA -2.159 59.097 61.300 -0.073 0.000 1.250 163 I CB 1.053 39.017 38.000 -0.060 0.000 1.389 163 I HN -0.302 nan 8.210 nan 0.000 0.488 164 P HA 0.126 nan 4.420 nan 0.000 0.269 164 P C -0.210 177.081 177.300 -0.014 0.000 1.215 164 P CA -0.061 63.020 63.100 -0.031 0.000 0.780 164 P CB 0.517 32.209 31.700 -0.014 0.000 0.898 165 D N 1.539 121.945 120.400 0.008 0.000 2.170 165 D HA -0.253 4.413 4.640 0.044 0.000 0.193 165 D C 1.899 178.300 176.300 0.169 0.000 1.004 165 D CA 2.274 56.354 54.000 0.133 0.000 0.860 165 D CB -0.778 40.074 40.800 0.087 0.000 0.931 165 D HN 0.412 nan 8.370 nan 0.000 0.448 166 A N 0.435 123.299 122.820 0.073 0.000 1.908 166 A HA -0.234 4.113 4.320 0.044 0.000 0.218 166 A C 2.163 179.757 177.584 0.018 0.000 1.181 166 A CA 1.895 53.954 52.037 0.037 0.000 0.627 166 A CB -0.582 nan 19.000 nan 0.000 0.818 166 A HN 0.246 nan 8.150 nan 0.000 0.445 167 E N -0.620 119.588 120.200 0.013 0.000 2.072 167 E HA -0.184 4.192 4.350 0.044 0.000 0.190 167 E C 2.288 178.903 176.600 0.024 0.000 0.982 167 E CA 1.128 57.535 56.400 0.011 0.000 0.803 167 E CB -0.103 29.599 29.700 0.003 0.000 0.755 167 E HN 0.749 nan 8.360 nan 0.000 0.453 168 Q N -0.312 119.490 119.800 0.003 0.000 2.061 168 Q HA -0.232 4.135 4.340 0.044 0.000 0.204 168 Q C 2.614 178.634 176.000 0.033 0.000 0.984 168 Q CA 2.027 57.853 55.803 0.038 0.000 0.846 168 Q CB -0.502 28.225 28.738 -0.019 0.000 0.902 168 Q HN 0.379 nan 8.270 nan 0.000 0.421 169 L N 0.980 122.141 121.223 -0.103 0.000 2.046 169 L HA -0.163 4.203 4.340 0.044 0.000 0.208 169 L C 2.631 179.464 176.870 -0.061 0.000 1.077 169 L CA 2.804 57.549 54.840 -0.158 0.000 0.747 169 L CB -2.437 39.519 42.059 -0.173 0.000 0.896 169 L HN 0.403 nan 8.230 nan 0.000 0.432 170 K N -0.604 119.781 120.400 -0.025 0.000 2.063 170 K HA -0.125 4.222 4.320 0.044 0.000 0.208 170 K C 2.150 178.744 176.600 -0.009 0.000 1.048 170 K CA 1.790 58.068 56.287 -0.015 0.000 0.928 170 K CB -1.015 nan 32.500 nan 0.000 0.713 170 K HN 0.510 nan 8.250 nan 0.000 0.442 171 L N 0.807 122.046 121.223 0.026 0.000 2.156 171 L HA -0.028 4.338 4.340 0.044 0.000 0.208 171 L C 2.695 179.559 176.870 -0.010 0.000 1.095 171 L CA 1.033 55.891 54.840 0.031 0.000 0.770 171 L CB -0.451 41.691 42.059 0.139 0.000 0.914 171 L HN 0.361 nan 8.230 nan 0.000 0.439 172 I N -0.142 120.436 120.570 0.014 0.000 2.226 172 I HA -0.207 3.990 4.170 0.044 0.000 0.245 172 I C 2.983 179.067 176.117 -0.055 0.000 1.100 172 I CA 1.389 62.672 61.300 -0.027 0.000 1.374 172 I CB -1.971 36.011 38.000 -0.031 0.000 1.057 172 I HN 0.594 nan 8.210 nan 0.000 0.413 173 E N 1.464 121.634 120.200 -0.051 0.000 2.208 173 E HA -0.245 4.131 4.350 0.044 0.000 0.193 173 E C 2.025 178.589 176.600 -0.059 0.000 0.988 173 E CA 1.283 57.653 56.400 -0.049 0.000 0.828 173 E CB -0.598 29.078 29.700 -0.039 0.000 0.763 173 E HN 0.914 nan 8.360 nan 0.000 0.478 174 K N -0.157 120.196 120.400 -0.078 0.000 2.211 174 K HA 0.229 4.576 4.320 0.044 0.000 0.201 174 K C 2.071 178.579 176.600 -0.153 0.000 1.052 174 K CA 0.775 57.005 56.287 -0.095 0.000 0.973 174 K CB -0.011 32.436 32.500 -0.087 0.000 0.766 174 K HN 0.318 nan 8.250 nan 0.000 0.466 175 L N 0.989 122.074 121.223 -0.230 0.000 2.240 175 L HA -0.056 4.310 4.340 0.044 0.000 0.211 175 L C 3.215 179.988 176.870 -0.161 0.000 1.106 175 L CA 1.183 55.792 54.840 -0.385 0.000 0.793 175 L CB -1.026 40.591 42.059 -0.737 0.000 0.927 175 L HN 0.450 nan 8.230 nan 0.000 0.446 176 Q N 0.774 120.523 119.800 -0.086 0.000 2.050 176 Q HA -0.178 4.188 4.340 0.044 0.000 0.202 176 Q C 2.495 178.487 176.000 -0.013 0.000 0.980 176 Q CA 1.962 57.751 55.803 -0.023 0.000 0.840 176 Q CB -1.066 27.658 28.738 -0.023 0.000 0.898 176 Q HN 0.572 nan 8.270 nan 0.000 0.424 177 A N 1.299 124.100 122.820 -0.032 0.000 1.892 177 A HA -0.273 4.073 4.320 0.044 0.000 0.218 177 A C 2.321 179.902 177.584 -0.005 0.000 1.188 177 A CA 2.053 54.077 52.037 -0.022 0.000 0.631 177 A CB -0.396 nan 19.000 nan 0.000 0.822 177 A HN 0.641 nan 8.150 nan 0.000 0.447 178 K N -1.001 119.391 120.400 -0.014 0.000 2.155 178 K HA -0.111 4.235 4.320 0.044 0.000 0.203 178 K C 2.429 179.099 176.600 0.117 0.000 1.052 178 K CA 1.085 57.397 56.287 0.042 0.000 0.948 178 K CB -0.206 32.313 32.500 0.032 0.000 0.728 178 K HN 0.511 nan 8.250 nan 0.000 0.448 179 Q N 1.188 121.075 119.800 0.145 0.000 2.112 179 Q HA -0.254 4.112 4.340 0.044 0.000 0.206 179 Q C 2.317 178.360 176.000 0.072 0.000 0.987 179 Q CA 2.316 58.208 55.803 0.148 0.000 0.858 179 Q CB -0.458 28.366 28.738 0.143 0.000 0.905 179 Q HN 0.676 nan 8.270 nan 0.000 0.420 180 E N -0.528 119.700 120.200 0.048 0.000 2.208 180 E HA -0.097 4.279 4.350 0.044 0.000 0.193 180 E C 1.971 178.585 176.600 0.023 0.000 0.988 180 E CA 1.575 57.992 56.400 0.027 0.000 0.828 180 E CB -1.253 nan 29.700 nan 0.000 0.763 180 E HN 0.925 nan 8.360 nan 0.000 0.478 181 Q N -0.681 119.136 119.800 0.028 0.000 2.291 181 Q HA 0.478 4.844 4.340 0.044 0.000 0.205 181 Q C 1.739 177.751 176.000 0.021 0.000 0.970 181 Q CA 1.187 57.004 55.803 0.022 0.000 0.876 181 Q CB -1.307 nan 28.738 nan 0.000 0.935 181 Q HN 1.283 nan 8.270 nan 0.000 0.455 182 L N -0.411 120.828 121.223 0.026 0.000 2.397 182 L HA 0.795 5.161 4.340 0.044 0.000 0.271 182 L C 1.721 178.593 176.870 0.004 0.000 1.148 182 L CA 0.609 55.457 54.840 0.013 0.000 0.825 182 L CB -0.542 nan 42.059 nan 0.000 1.117 182 L HN 0.641 nan 8.230 nan 0.000 0.456 183 T N 0.398 114.950 114.554 -0.002 0.000 3.046 183 T HA 0.406 4.783 4.350 0.044 0.000 0.242 183 T C 1.022 175.717 174.700 -0.008 0.000 1.018 183 T CA 1.020 63.117 62.100 -0.004 0.000 1.131 183 T CB -0.535 nan 68.868 nan 0.000 0.904 183 T HN 1.379 nan 8.240 nan 0.000 0.459 184 D N 2.418 122.811 120.400 -0.012 0.000 2.383 184 D HA 0.431 5.098 4.640 0.044 0.000 0.252 184 D C -1.208 175.082 176.300 -0.016 0.000 1.166 184 D CA -1.224 52.767 54.000 -0.014 0.000 0.879 184 D CB 0.155 40.945 40.800 -0.016 0.000 1.164 184 D HN 0.195 nan 8.370 nan 0.000 0.462 185 P HA -0.204 nan 4.420 nan 0.000 0.214 185 P C 1.472 178.762 177.300 -0.016 0.000 1.169 185 P CA 1.501 64.594 63.100 -0.013 0.000 0.908 185 P CB 0.245 31.938 31.700 -0.012 0.000 0.791 186 E N -0.537 119.652 120.200 -0.018 0.000 2.097 186 E HA -0.315 4.062 4.350 0.044 0.000 0.196 186 E C 2.397 178.981 176.600 -0.028 0.000 1.000 186 E CA 2.209 58.597 56.400 -0.021 0.000 0.804 186 E CB -0.520 29.168 29.700 -0.020 0.000 0.740 186 E HN 0.224 nan 8.360 nan 0.000 0.454 187 Q N -0.450 119.329 119.800 -0.035 0.000 2.123 187 Q HA -0.140 4.226 4.340 0.044 0.000 0.199 187 Q C 2.171 178.133 176.000 -0.063 0.000 0.966 187 Q CA 2.133 57.901 55.803 -0.058 0.000 0.845 187 Q CB -1.463 27.234 28.738 -0.068 0.000 0.907 187 Q HN 0.618 nan 8.270 nan 0.000 0.439 188 Q N 0.423 120.203 119.800 -0.034 0.000 2.170 188 Q HA -0.191 4.176 4.340 0.044 0.000 0.203 188 Q C 1.933 177.929 176.000 -0.007 0.000 0.976 188 Q CA 1.886 57.680 55.803 -0.015 0.000 0.858 188 Q CB -0.564 nan 28.738 nan 0.000 0.907 188 Q HN 0.908 nan 8.270 nan 0.000 0.433 189 Q N -0.393 119.398 119.800 -0.014 0.000 2.187 189 Q HA -0.141 4.226 4.340 0.044 0.000 0.199 189 Q C 1.448 177.438 176.000 -0.016 0.000 0.957 189 Q CA 1.263 57.057 55.803 -0.014 0.000 0.857 189 Q CB 0.043 28.771 28.738 -0.017 0.000 0.929 189 Q HN 0.674 nan 8.270 nan 0.000 0.453 190 N N 0.738 119.430 118.700 -0.015 0.000 2.142 190 N HA -0.095 4.672 4.740 0.044 0.000 0.186 190 N C 1.653 177.220 175.510 0.095 0.000 1.023 190 N CA 1.340 54.395 53.050 0.008 0.000 0.852 190 N CB -0.321 38.170 38.487 0.005 0.000 0.998 190 N HN 0.332 nan 8.380 nan 0.000 0.424 191 A N 1.725 124.565 122.820 0.034 0.000 1.930 191 A HA -0.087 4.259 4.320 0.044 0.000 0.217 191 A C 2.235 179.940 177.584 0.202 0.000 1.175 191 A CA 0.893 52.988 52.037 0.098 0.000 0.627 191 A CB -0.356 18.642 19.000 -0.004 0.000 0.815 191 A HN 0.197 nan 8.150 nan 0.000 0.443 192 R N -0.524 120.026 120.500 0.084 0.000 2.096 192 R HA -0.183 4.184 4.340 0.044 0.000 0.240 192 R C 2.486 178.765 176.300 -0.035 0.000 1.139 192 R CA 1.415 57.534 56.100 0.031 0.000 0.952 192 R CB -0.526 29.771 30.300 -0.005 0.000 0.854 192 R HN 0.530 nan 8.270 nan 0.000 0.436 193 A N 0.260 123.018 122.820 -0.104 0.000 1.902 193 A HA -0.188 4.158 4.320 0.044 0.000 0.217 193 A C 1.887 179.229 177.584 -0.404 0.000 1.181 193 A CA 1.185 52.995 52.037 -0.378 0.000 0.623 193 A CB -0.707 18.067 19.000 -0.375 0.000 0.818 193 A HN 0.311 nan 8.150 nan 0.000 0.443 194 Y N -0.615 119.648 120.300 -0.062 0.000 2.128 194 Y HA -0.216 4.361 4.550 0.045 0.000 0.284 194 Y C 2.786 178.739 175.900 0.088 0.000 1.154 194 Y CA 1.832 60.042 58.100 0.182 0.000 1.149 194 Y CB -0.686 38.001 38.460 0.379 0.000 0.976 194 Y HN 0.159 nan 8.280 nan 0.000 0.505 195 L N -1.093 120.257 121.223 0.212 0.000 2.017 195 L HA -0.231 4.136 4.340 0.044 0.000 0.208 195 L C 2.566 179.418 176.870 -0.030 0.000 1.073 195 L CA 1.440 56.325 54.840 0.076 0.000 0.745 195 L CB -1.435 40.665 42.059 0.068 0.000 0.894 195 L HN 0.375 nan 8.230 nan 0.000 0.432 196 I N -1.942 118.569 120.570 -0.099 0.000 2.185 196 I HA -0.300 3.897 4.170 0.044 0.000 0.246 196 I C 2.361 178.399 176.117 -0.131 0.000 1.088 196 I CA 1.640 62.856 61.300 -0.140 0.000 1.347 196 I CB -1.442 36.436 38.000 -0.204 0.000 1.041 196 I HN 0.481 nan 8.210 nan 0.000 0.415 197 Y N -0.616 119.546 120.300 -0.230 0.000 2.243 197 Y HA 0.012 4.587 4.550 0.042 0.000 0.293 197 Y C 2.499 178.022 175.900 -0.627 0.000 1.124 197 Y CA 0.738 58.544 58.100 -0.491 0.000 1.159 197 Y CB -1.124 37.031 38.460 -0.509 0.000 1.008 197 Y HN 0.161 nan 8.280 nan 0.000 0.527 198 M N -0.592 118.799 119.600 -0.348 0.000 2.089 198 M HA -0.324 4.183 4.480 0.044 0.000 0.257 198 M C 2.435 178.738 176.300 0.005 0.000 1.071 198 M CA 2.150 57.261 55.300 -0.316 0.000 1.096 198 M CB -0.383 32.072 32.600 -0.243 0.000 1.330 198 M HN -0.027 nan 8.290 nan 0.000 0.403 199 R N 0.134 120.607 120.500 -0.044 0.000 2.070 199 R HA -0.067 4.299 4.340 0.044 0.000 0.233 199 R C 2.197 178.471 176.300 -0.043 0.000 1.137 199 R CA 1.132 57.231 56.100 -0.003 0.000 0.945 199 R CB -1.094 29.183 30.300 -0.038 0.000 0.845 199 R HN 0.417 nan 8.270 nan 0.000 0.430 200 K N 0.525 120.772 120.400 -0.256 0.000 2.063 200 K HA 0.022 4.368 4.320 0.044 0.000 0.208 200 K C 2.190 178.543 176.600 -0.411 0.000 1.048 200 K CA 1.593 57.575 56.287 -0.508 0.000 0.928 200 K CB -0.570 31.182 32.500 -1.246 0.000 0.713 200 K HN 0.327 nan 8.250 nan 0.000 0.442 201 I N -0.012 120.369 120.570 -0.315 0.000 2.394 201 I HA -0.244 3.953 4.170 0.044 0.000 0.251 201 I C 2.473 178.647 176.117 0.094 0.000 1.136 201 I CA 1.006 62.297 61.300 -0.015 0.000 1.425 201 I CB -0.349 37.738 38.000 0.146 0.000 1.079 201 I HN 0.198 nan 8.210 nan 0.000 0.425 202 H N 1.308 120.424 119.070 0.075 0.000 2.290 202 H HA -0.208 4.374 4.556 0.044 0.000 0.298 202 H C 2.294 177.619 175.328 -0.005 0.000 1.087 202 H CA 2.734 58.802 56.048 0.033 0.000 1.291 202 H CB -0.061 29.742 29.762 0.070 0.000 1.369 202 H HN 0.366 nan 8.280 nan 0.000 0.492 203 E N -0.192 119.997 120.200 -0.019 0.000 2.107 203 E HA 0.020 4.396 4.350 0.044 0.000 0.191 203 E C 2.349 178.913 176.600 -0.061 0.000 0.982 203 E CA 1.250 57.614 56.400 -0.060 0.000 0.809 203 E CB -0.785 28.918 29.700 0.005 0.000 0.756 203 E HN 0.357 nan 8.360 nan 0.000 0.459 204 V N -1.435 118.458 119.914 -0.035 0.000 3.523 204 V HA 0.498 4.644 4.120 0.044 0.000 0.255 204 V C 1.354 177.468 176.094 0.034 0.000 1.226 204 V CA 1.607 63.915 62.300 0.013 0.000 1.092 204 V CB 0.012 31.874 31.823 0.066 0.000 0.817 204 V HN 1.090 nan 8.190 nan 0.000 0.458 205 G N -0.125 108.695 108.800 0.034 0.000 2.568 205 G HA2 -0.371 3.615 3.960 0.044 0.000 0.222 205 G HA3 -0.371 3.615 3.960 0.044 0.000 0.222 205 G C 0.136 175.131 174.900 0.158 0.000 1.321 205 G CA 0.488 45.638 45.100 0.083 0.000 0.893 205 G HN 0.264 nan 8.290 nan 0.000 0.569 206 Y N 1.368 121.705 120.300 0.062 0.000 2.516 206 Y HA 0.132 4.708 4.550 0.044 0.000 0.291 206 Y C 2.547 178.490 175.900 0.072 0.000 1.131 206 Y CA 1.916 60.064 58.100 0.079 0.000 1.281 206 Y CB -0.007 38.487 38.460 0.058 0.000 1.013 206 Y HN 0.461 nan 8.280 nan 0.000 0.554 207 D N -0.303 120.132 120.400 0.059 0.000 2.221 207 D HA -0.230 4.436 4.640 0.044 0.000 0.204 207 D C 1.882 178.146 176.300 -0.059 0.000 0.982 207 D CA 1.059 55.057 54.000 -0.004 0.000 0.857 207 D CB -0.641 40.181 40.800 0.036 0.000 0.934 207 D HN 0.405 nan 8.370 nan 0.000 0.475 208 F N 1.162 121.023 119.950 -0.148 0.000 2.154 208 F HA -0.239 4.315 4.527 0.044 0.000 0.301 208 F C 1.923 177.566 175.800 -0.260 0.000 1.087 208 F CA 1.090 58.983 58.000 -0.177 0.000 1.274 208 F CB -0.103 38.801 39.000 -0.159 0.000 1.009 208 F HN -0.079 nan 8.300 nan 0.000 0.485 209 L N 0.766 121.722 121.223 -0.446 0.000 1.955 209 L HA -0.241 4.125 4.340 0.044 0.000 0.213 209 L C 2.918 179.504 176.870 -0.472 0.000 1.072 209 L CA 2.659 57.179 54.840 -0.532 0.000 0.755 209 L CB -2.078 39.575 42.059 -0.676 0.000 0.888 209 L HN 0.369 nan 8.230 nan 0.000 0.432 210 E N 0.067 120.053 120.200 -0.357 0.000 2.130 210 E HA -0.278 4.099 4.350 0.044 0.000 0.196 210 E C 1.935 178.374 176.600 -0.269 0.000 0.998 210 E CA 1.715 57.968 56.400 -0.245 0.000 0.806 210 E CB -0.733 nan 29.700 nan 0.000 0.738 210 E HN 0.652 nan 8.360 nan 0.000 0.459 211 E N -0.609 119.389 120.200 -0.337 0.000 2.051 211 E HA -0.182 4.194 4.350 0.044 0.000 0.192 211 E C 2.356 178.714 176.600 -0.404 0.000 0.991 211 E CA 1.392 57.595 56.400 -0.328 0.000 0.799 211 E CB -0.074 29.448 29.700 -0.297 0.000 0.748 211 E HN 0.589 nan 8.360 nan 0.000 0.449 212 E N 0.223 120.008 120.200 -0.691 0.000 2.107 212 E HA -0.119 4.258 4.350 0.044 0.000 0.191 212 E C 1.888 178.286 176.600 -0.337 0.000 0.982 212 E CA 1.568 57.611 56.400 -0.595 0.000 0.809 212 E CB -0.081 29.016 29.700 -1.006 0.000 0.756 212 E HN 0.093 nan 8.360 nan 0.000 0.459 213 T N 0.905 115.270 114.554 -0.314 0.000 2.607 213 T HA -0.220 4.156 4.350 0.044 0.000 0.267 213 T C 1.690 176.314 174.700 -0.128 0.000 1.049 213 T CA 2.019 64.008 62.100 -0.185 0.000 1.162 213 T CB -0.307 68.462 68.868 -0.165 0.000 0.863 213 T HN 0.201 nan 8.240 nan 0.000 0.424 214 K N 0.526 120.849 120.400 -0.129 0.000 2.074 214 K HA -0.109 4.237 4.320 0.044 0.000 0.209 214 K C 2.555 179.109 176.600 -0.076 0.000 1.048 214 K CA 1.190 57.423 56.287 -0.090 0.000 0.926 214 K CB -0.164 32.284 32.500 -0.087 0.000 0.713 214 K HN 0.196 nan 8.250 nan 0.000 0.444 215 R N 1.070 121.513 120.500 -0.095 0.000 2.073 215 R HA -0.090 4.276 4.340 0.044 0.000 0.234 215 R C 2.215 178.489 176.300 -0.045 0.000 1.134 215 R CA 1.269 57.330 56.100 -0.065 0.000 0.952 215 R CB -0.212 30.044 30.300 -0.072 0.000 0.850 215 R HN 0.130 nan 8.270 nan 0.000 0.433 216 L N 0.581 121.772 121.223 -0.054 0.000 2.093 216 L HA -0.160 4.207 4.340 0.044 0.000 0.208 216 L C 2.400 179.258 176.870 -0.021 0.000 1.085 216 L CA 0.898 55.723 54.840 -0.025 0.000 0.755 216 L CB -0.267 41.780 42.059 -0.020 0.000 0.904 216 L HN 0.263 nan 8.230 nan 0.000 0.435 217 L N -0.502 120.701 121.223 -0.032 0.000 2.005 217 L HA -0.238 4.129 4.340 0.044 0.000 0.207 217 L C 3.388 180.248 176.870 -0.018 0.000 1.072 217 L CA 1.544 56.370 54.840 -0.024 0.000 0.744 217 L CB -0.873 41.169 42.059 -0.029 0.000 0.895 217 L HN 0.226 nan 8.230 nan 0.000 0.433 218 R N 0.702 121.189 120.500 -0.021 0.000 2.136 218 R HA -0.247 4.119 4.340 0.044 0.000 0.242 218 R C 2.046 178.341 176.300 -0.009 0.000 1.131 218 R CA 2.370 58.461 56.100 -0.016 0.000 0.937 218 R CB -1.952 28.337 30.300 -0.019 0.000 0.863 218 R HN 0.361 nan 8.270 nan 0.000 0.435 219 L N 0.209 121.427 121.223 -0.008 0.000 2.064 219 L HA -0.294 4.072 4.340 0.044 0.000 0.216 219 L C 3.330 180.200 176.870 0.000 0.000 1.077 219 L CA 2.784 57.623 54.840 -0.002 0.000 0.766 219 L CB -0.673 41.387 42.059 0.002 0.000 0.890 219 L HN 0.688 nan 8.230 nan 0.000 0.435 220 K N -0.295 120.104 120.400 -0.001 0.000 2.186 220 K HA 0.222 4.569 4.320 0.044 0.000 0.202 220 K C 1.853 178.454 176.600 0.002 0.000 1.052 220 K CA 0.964 57.252 56.287 0.002 0.000 0.965 220 K CB -0.757 31.744 32.500 0.002 0.000 0.746 220 K HN 0.415 nan 8.250 nan 0.000 0.457 221 A N 0.894 123.714 122.820 -0.001 0.000 2.276 221 A HA 0.485 4.832 4.320 0.044 0.000 0.212 221 A C 1.346 178.930 177.584 0.000 0.000 1.230 221 A CA 0.490 52.526 52.037 -0.000 0.000 0.844 221 A CB -0.715 18.284 19.000 -0.002 0.000 0.860 221 A HN 0.597 nan 8.150 nan 0.000 0.486 222 G N -1.086 107.715 108.800 0.000 0.000 2.702 222 G HA2 0.498 4.485 3.960 0.044 0.000 0.254 222 G HA3 0.498 4.485 3.960 0.044 0.000 0.254 222 G C 0.118 175.020 174.900 0.002 0.000 1.380 222 G CA -0.056 45.045 45.100 0.001 0.000 1.042 222 G HN 0.621 nan 8.290 nan 0.000 0.557 223 K N -1.478 118.923 120.400 0.003 0.000 2.412 223 K HA 0.667 5.013 4.320 0.044 0.000 0.281 223 K C -0.169 176.433 176.600 0.004 0.000 1.027 223 K CA 0.354 56.643 56.287 0.003 0.000 0.989 223 K CB 0.088 nan 32.500 nan 0.000 0.935 223 K HN 2.225 nan 8.250 nan 0.000 0.475 224 V N -0.070 119.846 119.914 0.004 0.000 2.971 224 V HA 0.695 4.841 4.120 0.044 0.000 0.281 224 V C 0.325 176.422 176.094 0.005 0.000 1.470 224 V CA -0.425 61.878 62.300 0.005 0.000 0.966 224 V CB 0.714 nan 31.823 nan 0.000 1.156 224 V HN 1.489 nan 8.190 nan 0.000 0.441 225 T N 1.503 116.060 114.554 0.004 0.000 2.856 225 T HA 0.566 4.942 4.350 0.044 0.000 0.329 225 T C 1.508 176.212 174.700 0.005 0.000 1.094 225 T CA 1.805 63.908 62.100 0.004 0.000 1.112 225 T CB 0.049 68.919 68.868 0.003 0.000 1.009 225 T HN 2.341 nan 8.240 nan 0.000 0.550 226 E N 1.068 121.271 120.200 0.006 0.000 2.095 226 E HA -0.122 4.254 4.350 0.044 0.000 0.212 226 E C 2.720 179.323 176.600 0.005 0.000 1.044 226 E CA 3.235 59.639 56.400 0.007 0.000 0.857 226 E CB -1.408 nan 29.700 nan 0.000 0.764 226 E HN 1.314 nan 8.360 nan 0.000 0.462 227 A N 0.798 123.619 122.820 0.003 0.000 1.972 227 A HA 0.076 4.423 4.320 0.044 0.000 0.219 227 A C 2.672 180.257 177.584 0.002 0.000 1.169 227 A CA 3.479 55.517 52.037 0.001 0.000 0.635 227 A CB -0.905 18.094 19.000 -0.001 0.000 0.810 227 A HN 0.858 nan 8.150 nan 0.000 0.446 228 K N -0.717 119.685 120.400 0.003 0.000 1.978 228 K HA -0.143 4.203 4.320 0.044 0.000 0.214 228 K C 2.428 179.031 176.600 0.006 0.000 1.049 228 K CA 2.851 59.141 56.287 0.004 0.000 0.939 228 K CB -1.694 nan 32.500 nan 0.000 0.721 228 K HN 0.798 nan 8.250 nan 0.000 0.441 229 K N 0.380 120.784 120.400 0.007 0.000 2.218 229 K HA -0.099 4.248 4.320 0.044 0.000 0.205 229 K C 2.450 179.055 176.600 0.008 0.000 1.046 229 K CA 2.374 58.666 56.287 0.008 0.000 0.933 229 K CB -1.413 31.093 32.500 0.009 0.000 0.728 229 K HN 0.870 nan 8.250 nan 0.000 0.454 230 E N -0.211 119.993 120.200 0.006 0.000 2.060 230 E HA 0.073 4.449 4.350 0.044 0.000 0.189 230 E C 2.337 178.939 176.600 0.004 0.000 0.974 230 E CA 1.429 57.832 56.400 0.005 0.000 0.808 230 E CB -1.208 28.493 29.700 0.002 0.000 0.768 230 E HN 0.834 nan 8.360 nan 0.000 0.453 231 E N 0.273 120.475 120.200 0.003 0.000 2.070 231 E HA -0.141 4.235 4.350 0.044 0.000 0.197 231 E C 2.417 179.023 176.600 0.011 0.000 1.004 231 E CA 1.837 58.239 56.400 0.003 0.000 0.805 231 E CB -1.465 28.236 29.700 0.002 0.000 0.744 231 E HN 0.421 nan 8.360 nan 0.000 0.451 232 L N -0.022 121.209 121.223 0.014 0.000 2.079 232 L HA -0.170 4.197 4.340 0.044 0.000 0.210 232 L C 2.974 179.857 176.870 0.022 0.000 1.081 232 L CA 1.726 56.578 54.840 0.020 0.000 0.752 232 L CB -1.293 40.775 42.059 0.014 0.000 0.896 232 L HN 0.668 nan 8.230 nan 0.000 0.433 233 L N -1.690 119.542 121.223 0.016 0.000 2.072 233 L HA -0.069 4.297 4.340 0.044 0.000 0.205 233 L C 2.798 179.679 176.870 0.018 0.000 1.079 233 L CA 1.575 56.425 54.840 0.016 0.000 0.752 233 L CB -1.386 40.681 42.059 0.013 0.000 0.906 233 L HN 0.444 nan 8.230 nan 0.000 0.436 234 R N -0.031 120.476 120.500 0.013 0.000 2.094 234 R HA -0.220 4.146 4.340 0.044 0.000 0.239 234 R C 2.365 178.674 176.300 0.015 0.000 1.137 234 R CA 1.776 57.881 56.100 0.008 0.000 0.943 234 R CB -0.551 29.748 30.300 -0.002 0.000 0.850 234 R HN 0.504 nan 8.270 nan 0.000 0.433 235 K N 0.813 121.235 120.400 0.036 0.000 2.074 235 K HA -0.160 4.186 4.320 0.044 0.000 0.209 235 K C 2.264 178.946 176.600 0.136 0.000 1.048 235 K CA 1.353 57.706 56.287 0.111 0.000 0.926 235 K CB -0.340 32.244 32.500 0.139 0.000 0.713 235 K HN 0.177 nan 8.250 nan 0.000 0.444 236 L N 1.373 122.636 121.223 0.067 0.000 2.042 236 L HA -0.231 4.136 4.340 0.044 0.000 0.210 236 L C 2.055 178.948 176.870 0.039 0.000 1.076 236 L CA 1.114 55.977 54.840 0.038 0.000 0.749 236 L CB -0.531 41.538 42.059 0.017 0.000 0.893 236 L HN 0.252 nan 8.230 nan 0.000 0.432 237 N N 0.152 118.872 118.700 0.032 0.000 2.188 237 N HA -0.107 4.659 4.740 0.044 0.000 0.184 237 N C 1.896 177.414 175.510 0.014 0.000 1.018 237 N CA 1.285 54.349 53.050 0.024 0.000 0.858 237 N CB -0.168 38.330 38.487 0.018 0.000 0.989 237 N HN 0.354 nan 8.380 nan 0.000 0.426 238 I N 0.744 121.307 120.570 -0.013 0.000 2.142 238 I HA -0.245 3.951 4.170 0.044 0.000 0.240 238 I C 2.253 178.455 176.117 0.142 0.000 1.078 238 I CA 0.728 61.964 61.300 -0.107 0.000 1.343 238 I CB -0.350 37.470 38.000 -0.300 0.000 1.046 238 I HN 0.029 nan 8.210 nan 0.000 0.405 239 L N 1.253 122.623 121.223 0.244 0.000 2.089 239 L HA -0.261 4.106 4.340 0.044 0.000 0.213 239 L C 2.396 179.401 176.870 0.225 0.000 1.079 239 L CA 1.971 56.933 54.840 0.204 0.000 0.758 239 L CB -0.585 41.422 42.059 -0.087 0.000 0.891 239 L HN 0.217 nan 8.230 nan 0.000 0.433 240 E N -1.258 119.012 120.200 0.116 0.000 2.274 240 E HA -0.129 4.247 4.350 0.044 0.000 0.194 240 E C 2.055 178.703 176.600 0.080 0.000 0.996 240 E CA 1.037 57.491 56.400 0.089 0.000 0.840 240 E CB -0.144 29.588 29.700 0.052 0.000 0.772 240 E HN 0.359 nan 8.360 nan 0.000 0.491 241 V N 0.269 120.187 119.914 0.008 0.000 2.392 241 V HA -0.252 3.894 4.120 0.044 0.000 0.249 241 V C 1.604 177.591 176.094 -0.178 0.000 1.059 241 V CA 1.880 64.088 62.300 -0.152 0.000 1.051 241 V CB -0.682 30.968 31.823 -0.287 0.000 0.658 241 V HN 0.322 nan 8.190 nan 0.000 0.455 242 F N 0.393 120.435 119.950 0.153 0.000 2.811 242 F HA 0.309 4.862 4.527 0.042 0.000 0.301 242 F C 1.562 177.510 175.800 0.246 0.000 1.151 242 F CA 0.094 58.217 58.000 0.206 0.000 1.412 242 F CB -1.031 38.094 39.000 0.209 0.000 1.113 242 F HN 0.084 nan 8.300 nan 0.000 0.579 243 R N 1.549 122.246 120.500 0.328 0.000 2.623 243 R HA 0.582 4.948 4.340 0.044 0.000 0.271 243 R C -0.404 176.057 176.300 0.269 0.000 1.043 243 R CA 0.584 56.881 56.100 0.329 0.000 1.083 243 R CB -1.311 29.113 30.300 0.207 0.000 0.974 243 R HN 0.276 nan 8.270 nan 0.000 0.436 244 V N 0.022 120.077 119.914 0.236 0.000 2.604 244 V HA 0.753 4.900 4.120 0.044 0.000 0.305 244 V C 0.487 176.564 176.094 -0.029 0.000 1.043 244 V CA -0.381 61.934 62.300 0.025 0.000 0.888 244 V CB 0.928 32.644 31.823 -0.177 0.000 0.995 244 V HN 1.546 nan 8.190 nan 0.000 0.429 245 H N 0.000 119.061 119.070 -0.015 0.000 2.539 245 H HA 0.000 4.582 4.556 0.044 0.000 0.296 245 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 245 H CB 0.000 29.763 29.762 0.002 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496