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 1xeb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLDWTCKHHA DLTLKELYAL LQLRTEVFVV EQKCPYQEVD GLDLVGDTHH DATA SEQUENCE LXAWRDGQLL AYLRLLDPVR HEGQVVIGRV VSSSAARGQG LGHQLXERAL DATA SEQUENCE QAAERLWLDT PVYLSAQAHL QAYYGRYGFV AVTEVYLEDD IPHIGXRRA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.651 174.600 0.085 0.000 1.055 2 S CA 0.000 58.261 58.200 0.102 0.000 1.107 2 S CB 0.000 63.247 63.200 0.078 0.000 0.593 3 L N 1.815 123.104 121.223 0.110 0.000 2.403 3 L HA 0.682 5.022 4.340 -0.000 0.000 0.253 3 L C -1.185 175.710 176.870 0.042 0.000 1.045 3 L CA -0.991 53.853 54.840 0.006 0.000 0.845 3 L CB 1.905 43.849 42.059 -0.191 0.000 1.447 3 L HN 0.615 nan 8.230 nan 0.000 0.411 4 D N 0.843 121.235 120.400 -0.014 0.000 2.427 4 D HA 0.255 4.895 4.640 -0.000 0.000 0.226 4 D C -1.191 175.141 176.300 0.053 0.000 1.076 4 D CA -0.111 53.936 54.000 0.078 0.000 0.849 4 D CB 1.085 41.930 40.800 0.075 0.000 1.052 4 D HN 0.184 nan 8.370 nan 0.000 0.515 5 W N 1.317 122.708 121.300 0.152 0.000 2.316 5 W HA 0.349 5.009 4.660 -0.000 0.000 0.321 5 W C 0.958 177.573 176.519 0.160 0.000 1.203 5 W CA -0.332 57.112 57.345 0.166 0.000 1.214 5 W CB 1.428 30.962 29.460 0.123 0.000 1.169 5 W HN 0.045 nan 8.180 nan 0.000 0.561 6 T N 2.218 117.041 114.554 0.448 0.000 2.993 6 T HA 0.401 4.751 4.350 -0.000 0.000 0.312 6 T C -1.729 173.172 174.700 0.335 0.000 1.115 6 T CA -0.620 61.675 62.100 0.325 0.000 1.027 6 T CB 0.761 69.779 68.868 0.250 0.000 1.116 6 T HN 0.563 nan 8.240 nan 0.000 0.464 7 C N 6.349 125.813 119.300 0.273 0.000 2.386 7 C HA 0.712 5.172 4.460 -0.000 0.000 0.318 7 C C -0.489 174.679 174.990 0.296 0.000 1.128 7 C CA -0.547 58.641 59.018 0.282 0.000 1.438 7 C CB -1.020 26.855 27.740 0.224 0.000 1.987 7 C HN 0.957 nan 8.230 nan 0.000 0.426 8 K N 3.553 124.133 120.400 0.299 0.000 2.208 8 K HA 0.398 4.718 4.320 -0.000 0.000 0.247 8 K C -0.276 176.367 176.600 0.071 0.000 0.953 8 K CA -0.631 55.789 56.287 0.222 0.000 0.837 8 K CB 1.124 33.738 32.500 0.190 0.000 1.131 8 K HN 0.740 nan 8.250 nan 0.000 0.431 9 H N 2.030 120.948 119.070 -0.254 0.000 2.707 9 H HA -0.023 4.533 4.556 -0.000 0.000 0.359 9 H C 1.043 176.287 175.328 -0.141 0.000 1.113 9 H CA 0.588 56.282 56.048 -0.589 0.000 1.422 9 H CB 0.927 30.444 29.762 -0.408 0.000 1.443 9 H HN 0.822 nan 8.280 nan 0.000 0.591 10 H N 2.911 121.986 119.070 0.009 0.000 2.422 10 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 10 H C 1.622 177.084 175.328 0.224 0.000 1.098 10 H CA 1.558 57.725 56.048 0.199 0.000 1.315 10 H CB -0.175 29.712 29.762 0.209 0.000 1.382 10 H HN 0.516 nan 8.280 nan 0.000 0.523 11 A N 0.528 123.222 122.820 -0.211 0.000 2.172 11 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 11 A C 1.247 178.811 177.584 -0.033 0.000 1.154 11 A CA 1.353 53.304 52.037 -0.143 0.000 0.701 11 A CB -0.090 18.737 19.000 -0.289 0.000 0.789 11 A HN 0.552 nan 8.150 nan 0.000 0.465 12 D N -0.701 119.706 120.400 0.012 0.000 2.398 12 D HA 0.217 4.857 4.640 -0.000 0.000 0.210 12 D C 0.228 176.555 176.300 0.045 0.000 1.094 12 D CA -0.069 53.941 54.000 0.016 0.000 0.839 12 D CB 0.192 41.002 40.800 0.015 0.000 0.963 12 D HN 0.357 nan 8.370 nan 0.000 0.506 13 L N 1.339 122.601 121.223 0.065 0.000 2.467 13 L HA 0.108 4.448 4.340 -0.000 0.000 0.270 13 L C 1.176 178.073 176.870 0.045 0.000 1.205 13 L CA 0.168 55.044 54.840 0.059 0.000 0.828 13 L CB 0.535 42.616 42.059 0.036 0.000 1.101 13 L HN -0.035 nan 8.230 nan 0.000 0.479 14 T N -1.176 113.403 114.554 0.042 0.000 2.943 14 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 14 T C 1.267 175.995 174.700 0.047 0.000 1.015 14 T CA -0.935 61.183 62.100 0.029 0.000 1.042 14 T CB 1.279 70.151 68.868 0.006 0.000 1.055 14 T HN 0.448 nan 8.240 nan 0.000 0.500 15 L N 0.445 121.691 121.223 0.038 0.000 2.043 15 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 15 L C 2.759 179.682 176.870 0.088 0.000 1.075 15 L CA 1.632 56.504 54.840 0.053 0.000 0.752 15 L CB -0.650 41.421 42.059 0.020 0.000 0.891 15 L HN 0.754 nan 8.230 nan 0.000 0.432 16 K N 0.154 120.595 120.400 0.068 0.000 2.009 16 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 16 K C 1.998 178.732 176.600 0.222 0.000 1.049 16 K CA 1.601 57.957 56.287 0.114 0.000 0.929 16 K CB -0.194 32.342 32.500 0.061 0.000 0.714 16 K HN 0.302 nan 8.250 nan 0.000 0.440 17 E N 0.797 121.116 120.200 0.199 0.000 2.038 17 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 17 E C 2.033 178.737 176.600 0.173 0.000 1.000 17 E CA 1.024 57.593 56.400 0.283 0.000 0.803 17 E CB -0.155 29.676 29.700 0.220 0.000 0.750 17 E HN 0.203 nan 8.360 nan 0.000 0.448 18 L N 0.195 121.477 121.223 0.099 0.000 2.012 18 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 18 L C 2.420 179.305 176.870 0.025 0.000 1.073 18 L CA 1.651 56.502 54.840 0.018 0.000 0.748 18 L CB -0.312 41.764 42.059 0.030 0.000 0.891 18 L HN 0.258 nan 8.230 nan 0.000 0.431 19 Y N 0.244 120.540 120.300 -0.007 0.000 2.097 19 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 19 Y C 2.527 178.408 175.900 -0.031 0.000 1.152 19 Y CA 2.010 60.102 58.100 -0.014 0.000 1.136 19 Y CB -0.352 38.113 38.460 0.008 0.000 0.975 19 Y HN 0.286 nan 8.280 nan 0.000 0.498 20 A N 0.393 123.296 122.820 0.138 0.000 1.865 20 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 20 A C 2.121 179.599 177.584 -0.177 0.000 1.191 20 A CA 2.215 54.261 52.037 0.015 0.000 0.623 20 A CB -1.445 17.630 19.000 0.125 0.000 0.826 20 A HN 0.659 nan 8.150 nan 0.000 0.444 21 L N -1.807 119.299 121.223 -0.196 0.000 2.141 21 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 21 L C 2.057 178.676 176.870 -0.417 0.000 1.094 21 L CA 1.591 56.178 54.840 -0.421 0.000 0.763 21 L CB -0.706 41.034 42.059 -0.531 0.000 0.908 21 L HN 0.267 nan 8.230 nan 0.000 0.437 22 L N -0.717 120.324 121.223 -0.303 0.000 2.179 22 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 22 L C 2.876 179.582 176.870 -0.273 0.000 1.096 22 L CA 1.014 55.696 54.840 -0.264 0.000 0.779 22 L CB -0.564 41.349 42.059 -0.243 0.000 0.922 22 L HN 0.503 nan 8.230 nan 0.000 0.443 23 Q N 0.288 119.891 119.800 -0.328 0.000 2.123 23 Q HA -0.212 4.128 4.340 -0.000 0.000 0.199 23 Q C 2.232 178.105 176.000 -0.211 0.000 0.966 23 Q CA 1.334 56.966 55.803 -0.286 0.000 0.845 23 Q CB 0.082 28.645 28.738 -0.291 0.000 0.907 23 Q HN 0.387 nan 8.270 nan 0.000 0.439 24 L N 0.825 121.909 121.223 -0.232 0.000 2.072 24 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 24 L C 2.276 179.013 176.870 -0.223 0.000 1.079 24 L CA 1.600 56.307 54.840 -0.222 0.000 0.752 24 L CB -0.359 41.553 42.059 -0.247 0.000 0.906 24 L HN 0.038 nan 8.230 nan 0.000 0.436 25 R N -1.227 119.154 120.500 -0.199 0.000 2.096 25 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 25 R C 2.056 178.341 176.300 -0.026 0.000 1.127 25 R CA 1.911 57.959 56.100 -0.085 0.000 0.968 25 R CB -0.601 29.737 30.300 0.063 0.000 0.861 25 R HN 0.401 nan 8.270 nan 0.000 0.440 26 T N 0.339 114.860 114.554 -0.055 0.000 2.812 26 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 26 T C 1.618 176.294 174.700 -0.040 0.000 1.042 26 T CA 1.261 63.349 62.100 -0.019 0.000 1.140 26 T CB -0.094 68.729 68.868 -0.075 0.000 0.870 26 T HN 0.395 nan 8.240 nan 0.000 0.445 27 E N 0.453 120.593 120.200 -0.101 0.000 2.085 27 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 27 E C 2.018 178.546 176.600 -0.120 0.000 0.994 27 E CA 1.202 57.542 56.400 -0.101 0.000 0.801 27 E CB 0.005 29.633 29.700 -0.119 0.000 0.743 27 E HN 0.291 nan 8.360 nan 0.000 0.453 28 V N -0.228 119.553 119.914 -0.223 0.000 2.341 28 V HA -0.112 4.008 4.120 -0.000 0.000 0.240 28 V C 1.983 177.938 176.094 -0.231 0.000 1.035 28 V CA 1.446 63.560 62.300 -0.311 0.000 1.033 28 V CB -0.581 30.911 31.823 -0.553 0.000 0.678 28 V HN 0.282 nan 8.190 nan 0.000 0.464 29 F N -0.392 119.596 119.950 0.063 0.000 2.259 29 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 29 F C 2.148 178.034 175.800 0.143 0.000 1.088 29 F CA 0.903 58.961 58.000 0.097 0.000 1.358 29 F CB -0.266 38.849 39.000 0.193 0.000 1.040 29 F HN -0.036 nan 8.300 nan 0.000 0.505 30 V N -1.055 119.035 119.914 0.293 0.000 2.391 30 V HA -0.116 4.004 4.120 -0.000 0.000 0.237 30 V C 2.021 178.180 176.094 0.108 0.000 1.046 30 V CA 0.877 63.312 62.300 0.225 0.000 1.053 30 V CB -0.350 31.566 31.823 0.154 0.000 0.704 30 V HN 0.031 nan 8.190 nan 0.000 0.475 31 V N 1.464 121.408 119.914 0.050 0.000 2.231 31 V HA -0.226 3.894 4.120 -0.000 0.000 0.240 31 V C 2.539 178.639 176.094 0.010 0.000 1.039 31 V CA 2.311 64.623 62.300 0.019 0.000 0.998 31 V CB -1.001 30.818 31.823 -0.007 0.000 0.639 31 V HN 0.834 nan 8.190 nan 0.000 0.451 32 E N 0.435 120.628 120.200 -0.012 0.000 2.204 32 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 32 E C 1.820 178.422 176.600 0.003 0.000 0.990 32 E CA 1.580 57.971 56.400 -0.016 0.000 0.821 32 E CB -0.272 29.403 29.700 -0.041 0.000 0.750 32 E HN 0.696 nan 8.360 nan 0.000 0.477 33 Q N 0.493 120.308 119.800 0.025 0.000 2.280 33 Q HA 0.109 4.449 4.340 -0.000 0.000 0.201 33 Q C -0.569 175.458 176.000 0.046 0.000 0.890 33 Q CA -0.140 55.690 55.803 0.045 0.000 0.947 33 Q CB 0.262 29.053 28.738 0.087 0.000 1.081 33 Q HN 0.164 nan 8.270 nan 0.000 0.502 34 K N 0.217 120.644 120.400 0.043 0.000 3.490 34 K HA -0.214 4.106 4.320 -0.000 0.000 0.273 34 K C -0.967 175.664 176.600 0.053 0.000 0.916 34 K CA 0.279 56.592 56.287 0.042 0.000 0.718 34 K CB -1.746 30.769 32.500 0.026 0.000 1.477 34 K HN 0.247 nan 8.250 nan 0.000 0.452 35 C N 2.027 121.378 119.300 0.086 0.000 2.437 35 C HA 0.327 4.787 4.460 -0.000 0.000 0.307 35 C C -2.214 172.896 174.990 0.199 0.000 1.093 35 C CA -2.033 57.045 59.018 0.100 0.000 1.463 35 C CB 0.449 28.208 27.740 0.031 0.000 1.926 35 C HN 0.350 nan 8.230 nan 0.000 0.420 36 P HA 0.150 nan 4.420 nan 0.000 0.225 36 P C -0.986 176.422 177.300 0.179 0.000 1.813 36 P CA 0.318 63.500 63.100 0.137 0.000 1.013 36 P CB -0.427 31.317 31.700 0.074 0.000 1.961 37 Y N -0.216 120.090 120.300 0.011 0.000 2.631 37 Y HA 0.642 5.191 4.550 -0.000 0.000 0.328 37 Y C 0.268 176.168 175.900 0.000 0.000 1.118 37 Y CA -2.215 55.885 58.100 -0.000 0.000 1.206 37 Y CB 0.466 38.920 38.460 -0.009 0.000 1.337 37 Y HN -0.118 nan 8.280 nan 0.000 0.515 38 Q N 1.928 121.511 119.800 -0.362 0.000 2.534 38 Q HA 0.151 4.491 4.340 -0.000 0.000 0.223 38 Q C 0.658 176.235 176.000 -0.706 0.000 1.239 38 Q CA 0.313 55.865 55.803 -0.418 0.000 0.936 38 Q CB 0.347 28.982 28.738 -0.172 0.000 1.457 38 Q HN 0.830 nan 8.270 nan 0.000 0.547 39 E N 2.260 121.951 120.200 -0.849 0.000 2.085 39 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 39 E C -0.170 176.276 176.600 -0.257 0.000 0.994 39 E CA 0.964 56.992 56.400 -0.621 0.000 0.801 39 E CB 0.183 29.684 29.700 -0.332 0.000 0.743 39 E HN 0.432 nan 8.360 nan 0.000 0.453 40 V N 3.478 123.273 119.914 -0.198 0.000 2.153 40 V HA 0.028 4.148 4.120 -0.000 0.000 0.250 40 V C 0.227 176.268 176.094 -0.088 0.000 1.334 40 V CA 0.522 62.759 62.300 -0.106 0.000 1.249 40 V CB -0.052 31.717 31.823 -0.090 0.000 1.371 40 V HN 0.306 nan 8.190 nan 0.000 0.498 41 D N 2.090 122.450 120.400 -0.067 0.000 2.324 41 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 41 D C 1.572 177.863 176.300 -0.015 0.000 1.095 41 D CA 0.605 54.580 54.000 -0.042 0.000 0.871 41 D CB 0.290 41.078 40.800 -0.021 0.000 0.906 41 D HN 0.608 nan 8.370 nan 0.000 0.522 42 G N 0.414 109.208 108.800 -0.012 0.000 2.184 42 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 42 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 42 G C 0.843 175.744 174.900 0.002 0.000 0.975 42 G CA 0.504 45.600 45.100 -0.006 0.000 0.642 42 G HN 0.459 nan 8.290 nan 0.000 0.536 43 L N 0.260 121.496 121.223 0.021 0.000 2.607 43 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 43 L C 1.727 178.619 176.870 0.037 0.000 1.123 43 L CA 0.140 55.001 54.840 0.035 0.000 0.890 43 L CB 0.018 42.110 42.059 0.056 0.000 1.103 43 L HN 0.062 nan 8.230 nan 0.000 0.468 44 D N 0.915 121.349 120.400 0.057 0.000 2.162 44 D HA 0.030 4.670 4.640 -0.000 0.000 0.203 44 D C 1.213 177.542 176.300 0.048 0.000 0.967 44 D CA 1.148 55.241 54.000 0.155 0.000 0.840 44 D CB 0.455 41.357 40.800 0.171 0.000 0.972 44 D HN 0.323 nan 8.370 nan 0.000 0.482 45 L N 1.436 122.574 121.223 -0.142 0.000 3.100 45 L HA 0.273 4.613 4.340 -0.000 0.000 0.259 45 L C -0.211 176.255 176.870 -0.672 0.000 1.316 45 L CA -0.506 54.063 54.840 -0.451 0.000 0.992 45 L CB 0.829 42.845 42.059 -0.072 0.000 1.390 45 L HN -0.227 nan 8.230 nan 0.000 0.550 46 V N -4.156 115.370 119.914 -0.647 0.000 3.130 46 V HA 0.965 5.085 4.120 -0.000 0.000 0.310 46 V C 0.893 176.964 176.094 -0.039 0.000 1.158 46 V CA -0.052 62.107 62.300 -0.235 0.000 1.029 46 V CB 1.194 32.972 31.823 -0.075 0.000 1.057 46 V HN 0.416 nan 8.190 nan 0.000 0.436 47 G N 1.496 110.387 108.800 0.152 0.000 2.685 47 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.329 47 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.329 47 G C 0.180 175.300 174.900 0.367 0.000 1.271 47 G CA 1.055 46.291 45.100 0.228 0.000 1.003 47 G HN 1.087 nan 8.290 nan 0.000 0.549 48 D N 1.074 121.657 120.400 0.306 0.000 2.670 48 D HA 0.285 4.925 4.640 -0.000 0.000 0.255 48 D C 0.534 177.000 176.300 0.277 0.000 1.286 48 D CA 0.291 54.455 54.000 0.273 0.000 0.830 48 D CB 0.083 41.219 40.800 0.560 0.000 1.065 48 D HN 0.325 nan 8.370 nan 0.000 0.486 49 T N 1.072 115.747 114.554 0.201 0.000 2.866 49 T HA -0.020 4.330 4.350 -0.000 0.000 0.293 49 T C 0.164 174.896 174.700 0.054 0.000 1.005 49 T CA 0.625 62.809 62.100 0.139 0.000 1.162 49 T CB 0.410 69.294 68.868 0.027 0.000 0.968 49 T HN 0.137 nan 8.240 nan 0.000 0.530 50 H N 1.157 120.217 119.070 -0.015 0.000 2.595 50 H HA 0.472 5.028 4.556 -0.000 0.000 0.346 50 H C 0.080 175.241 175.328 -0.278 0.000 1.181 50 H CA -0.544 55.500 56.048 -0.008 0.000 1.242 50 H CB 0.961 30.787 29.762 0.108 0.000 1.652 50 H HN 0.598 nan 8.280 nan 0.000 0.548 51 H N 1.591 120.815 119.070 0.256 0.000 2.906 51 H HA 0.169 4.725 4.556 -0.000 0.000 0.324 51 H C -0.742 174.706 175.328 0.201 0.000 0.973 51 H CA -0.624 55.562 56.048 0.229 0.000 1.321 51 H CB 2.068 32.062 29.762 0.386 0.000 1.535 51 H HN 0.283 nan 8.280 nan 0.000 0.518 55 W N 1.073 122.169 121.300 -0.341 0.000 2.639 55 W HA 0.867 5.527 4.660 -0.000 0.000 0.347 55 W C 0.659 177.087 176.519 -0.151 0.000 1.067 55 W CA -0.386 56.851 57.345 -0.179 0.000 1.218 55 W CB 1.636 31.038 29.460 -0.097 0.000 1.393 55 W HN 0.742 nan 8.180 nan 0.000 0.557 56 R N 2.224 122.823 120.500 0.165 0.000 2.585 56 R HA 0.087 4.427 4.340 -0.000 0.000 0.288 56 R C -1.277 175.088 176.300 0.108 0.000 1.194 56 R CA -0.327 55.827 56.100 0.089 0.000 1.006 56 R CB 0.799 31.109 30.300 0.016 0.000 1.229 56 R HN 0.701 nan 8.270 nan 0.000 0.412 57 D N 3.437 123.898 120.400 0.103 0.000 2.697 57 D HA -0.186 4.454 4.640 -0.000 0.000 0.238 57 D C 0.772 177.146 176.300 0.123 0.000 1.152 57 D CA 1.920 55.971 54.000 0.085 0.000 0.666 57 D CB -0.846 39.986 40.800 0.054 0.000 1.037 57 D HN 1.103 nan 8.370 nan 0.000 0.423 58 G N -0.611 108.307 108.800 0.197 0.000 2.212 58 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.266 58 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.266 58 G C 0.215 175.348 174.900 0.389 0.000 0.978 58 G CA 0.523 45.785 45.100 0.269 0.000 0.632 58 G HN 0.436 nan 8.290 nan 0.000 0.537 59 Q N -0.258 119.691 119.800 0.248 0.000 2.282 59 Q HA 0.561 4.901 4.340 -0.000 0.000 0.260 59 Q C -0.001 175.832 176.000 -0.277 0.000 0.964 59 Q CA -0.698 55.114 55.803 0.014 0.000 0.880 59 Q CB 2.105 30.827 28.738 -0.026 0.000 1.286 59 Q HN 0.385 nan 8.270 nan 0.000 0.445 60 L N 4.568 125.382 121.223 -0.682 0.000 2.283 60 L HA 0.201 4.541 4.340 -0.000 0.000 0.287 60 L C 0.500 177.069 176.870 -0.501 0.000 1.073 60 L CA 0.011 54.234 54.840 -1.028 0.000 0.822 60 L CB 0.361 41.752 42.059 -1.112 0.000 1.186 60 L HN 0.657 nan 8.230 nan 0.000 0.436 61 L N 4.871 125.851 121.223 -0.405 0.000 2.463 61 L HA 0.374 4.714 4.340 -0.000 0.000 0.219 61 L C 0.571 177.328 176.870 -0.189 0.000 1.088 61 L CA 0.092 54.786 54.840 -0.243 0.000 0.849 61 L CB 0.143 42.093 42.059 -0.182 0.000 1.012 61 L HN 0.660 nan 8.230 nan 0.000 0.468 62 A N -0.854 121.835 122.820 -0.219 0.000 2.549 62 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 62 A C -2.057 175.541 177.584 0.025 0.000 1.061 62 A CA -0.296 51.697 52.037 -0.073 0.000 0.690 62 A CB 1.728 20.711 19.000 -0.029 0.000 1.287 62 A HN 0.077 nan 8.150 nan 0.000 0.402 63 Y N 1.258 121.555 120.300 -0.004 0.000 2.581 63 Y HA 0.653 5.203 4.550 -0.000 0.000 0.337 63 Y C -1.973 174.013 175.900 0.142 0.000 1.108 63 Y CA -1.070 57.073 58.100 0.071 0.000 1.033 63 Y CB 1.795 40.270 38.460 0.026 0.000 1.318 63 Y HN 1.420 nan 8.280 nan 0.000 0.459 64 L N 2.699 123.426 121.223 -0.827 0.000 2.556 64 L HA 0.676 5.016 4.340 -0.000 0.000 0.257 64 L C -1.925 174.461 176.870 -0.807 0.000 0.955 64 L CA -1.097 53.411 54.840 -0.553 0.000 0.850 64 L CB 2.167 44.148 42.059 -0.129 0.000 1.398 64 L HN 0.778 nan 8.230 nan 0.000 0.412 65 R N 2.122 122.397 120.500 -0.376 0.000 2.589 65 R HA 0.882 5.222 4.340 -0.000 0.000 0.293 65 R C -1.656 174.583 176.300 -0.102 0.000 0.963 65 R CA -0.729 55.243 56.100 -0.213 0.000 0.905 65 R CB 1.406 31.722 30.300 0.026 0.000 1.144 65 R HN 0.882 nan 8.270 nan 0.000 0.459 66 L N 5.144 126.331 121.223 -0.061 0.000 2.319 66 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 66 L C -1.112 175.768 176.870 0.016 0.000 1.005 66 L CA -0.950 53.913 54.840 0.039 0.000 0.828 66 L CB 1.605 43.804 42.059 0.232 0.000 1.227 66 L HN 0.428 nan 8.230 nan 0.000 0.415 67 L N 2.693 123.847 121.223 -0.115 0.000 2.289 67 L HA 0.291 4.631 4.340 -0.000 0.000 0.285 67 L C 0.093 176.804 176.870 -0.265 0.000 1.049 67 L CA -0.442 54.319 54.840 -0.133 0.000 0.804 67 L CB 1.061 42.903 42.059 -0.362 0.000 1.195 67 L HN 0.555 nan 8.230 nan 0.000 0.428 68 D N 3.896 124.196 120.400 -0.166 0.000 2.399 68 D HA 0.114 4.754 4.640 -0.000 0.000 0.241 68 D C -1.846 174.231 176.300 -0.371 0.000 1.133 68 D CA -1.121 52.567 54.000 -0.519 0.000 0.890 68 D CB 0.625 41.438 40.800 0.022 0.000 1.201 68 D HN 0.364 nan 8.370 nan 0.000 0.432 69 P HA -0.203 nan 4.420 nan 0.000 0.217 69 P C 1.700 178.907 177.300 -0.155 0.000 1.150 69 P CA 1.206 64.116 63.100 -0.316 0.000 0.832 69 P CB -0.100 31.384 31.700 -0.359 0.000 0.787 70 V N -0.577 119.270 119.914 -0.111 0.000 2.490 70 V HA -0.083 4.036 4.120 -0.000 0.000 0.250 70 V C 2.349 178.365 176.094 -0.131 0.000 1.061 70 V CA 1.599 63.857 62.300 -0.071 0.000 1.064 70 V CB -1.418 30.400 31.823 -0.008 0.000 0.670 70 V HN -0.092 nan 8.190 nan 0.000 0.461 71 R N -0.906 119.474 120.500 -0.199 0.000 2.313 71 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 71 R C 0.372 176.174 176.300 -0.830 0.000 0.958 71 R CA 0.454 56.303 56.100 -0.418 0.000 1.047 71 R CB 0.016 30.076 30.300 -0.400 0.000 0.955 71 R HN 0.691 nan 8.270 nan 0.000 0.481 72 H N 0.110 119.106 119.070 -0.123 0.000 2.511 72 H HA 0.103 4.659 4.556 -0.000 0.000 0.228 72 H C -0.591 174.652 175.328 -0.141 0.000 1.424 72 H CA -0.470 55.495 56.048 -0.138 0.000 1.321 72 H CB 0.551 30.218 29.762 -0.159 0.000 1.720 72 H HN 0.044 nan 8.280 nan 0.000 0.512 73 E N 0.726 120.872 120.200 -0.089 0.000 2.257 73 E HA -0.236 4.114 4.350 -0.000 0.000 0.224 73 E C 1.291 177.852 176.600 -0.064 0.000 1.286 73 E CA 1.075 57.428 56.400 -0.077 0.000 0.716 73 E CB -1.565 28.084 29.700 -0.083 0.000 1.159 73 E HN 0.986 nan 8.360 nan 0.000 0.367 74 G N -0.492 108.270 108.800 -0.063 0.000 2.160 74 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 74 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 74 G C -0.122 174.746 174.900 -0.053 0.000 1.022 74 G CA 0.379 45.447 45.100 -0.054 0.000 0.741 74 G HN 0.373 nan 8.290 nan 0.000 0.508 75 Q N -0.884 118.875 119.800 -0.068 0.000 2.331 75 Q HA 0.579 4.919 4.340 -0.000 0.000 0.272 75 Q C 0.003 175.934 176.000 -0.114 0.000 1.062 75 Q CA -0.802 54.971 55.803 -0.049 0.000 0.806 75 Q CB 3.096 31.826 28.738 -0.013 0.000 1.312 75 Q HN 0.840 nan 8.270 nan 0.000 0.431 76 V N -0.231 119.603 119.914 -0.134 0.000 2.530 76 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 76 V C -0.286 175.744 176.094 -0.106 0.000 1.048 76 V CA -0.364 61.772 62.300 -0.274 0.000 0.997 76 V CB 1.109 32.789 31.823 -0.239 0.000 0.987 76 V HN 0.509 nan 8.190 nan 0.000 0.477 77 V N 7.058 126.869 119.914 -0.172 0.000 2.370 77 V HA 0.471 4.590 4.120 -0.000 0.000 0.279 77 V C 0.231 176.273 176.094 -0.087 0.000 1.029 77 V CA -0.362 61.882 62.300 -0.095 0.000 0.870 77 V CB 1.286 32.961 31.823 -0.247 0.000 0.984 77 V HN 0.853 nan 8.190 nan 0.000 0.451 78 I N 4.146 124.695 120.570 -0.036 0.000 2.359 78 I HA 0.763 4.933 4.170 -0.000 0.000 0.294 78 I C 0.738 176.804 176.117 -0.086 0.000 0.987 78 I CA 0.291 61.562 61.300 -0.050 0.000 1.225 78 I CB 1.643 39.625 38.000 -0.031 0.000 1.366 78 I HN 0.797 nan 8.210 nan 0.000 0.466 79 G N 3.979 112.741 108.800 -0.064 0.000 2.663 79 G HA2 0.406 4.366 3.960 -0.000 0.000 0.299 79 G HA3 0.406 4.366 3.960 -0.000 0.000 0.299 79 G C -0.696 174.220 174.900 0.026 0.000 1.372 79 G CA -0.717 44.351 45.100 -0.053 0.000 0.781 79 G HN 0.399 nan 8.290 nan 0.000 0.491 80 R N -1.633 118.889 120.500 0.037 0.000 3.405 80 R HA -0.142 4.198 4.340 -0.000 0.000 0.258 80 R C 0.268 176.834 176.300 0.443 0.000 1.030 80 R CA 0.486 56.740 56.100 0.256 0.000 0.691 80 R CB -2.650 27.904 30.300 0.423 0.000 1.093 80 R HN 0.508 nan 8.270 nan 0.000 0.448 81 V N 0.814 120.906 119.914 0.296 0.000 2.446 81 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 81 V C 0.824 177.121 176.094 0.338 0.000 1.030 81 V CA 0.102 62.545 62.300 0.238 0.000 1.033 81 V CB 1.430 33.324 31.823 0.119 0.000 0.993 81 V HN 0.158 nan 8.190 nan 0.000 0.477 82 V N 5.048 125.100 119.914 0.229 0.000 3.087 82 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 82 V C -0.614 175.496 176.094 0.028 0.000 1.187 82 V CA 0.017 62.355 62.300 0.064 0.000 0.999 82 V CB 3.041 34.801 31.823 -0.105 0.000 1.049 82 V HN 1.000 nan 8.190 nan 0.000 0.431 83 S N 3.029 118.702 115.700 -0.045 0.000 2.548 83 S HA 0.595 5.065 4.470 -0.000 0.000 0.276 83 S C -0.512 174.036 174.600 -0.087 0.000 1.129 83 S CA -0.197 57.978 58.200 -0.042 0.000 0.931 83 S CB 1.601 64.794 63.200 -0.011 0.000 1.068 83 S HN 1.440 nan 8.310 nan 0.000 0.480 84 S N 1.856 117.497 115.700 -0.097 0.000 2.552 84 S HA 0.160 4.630 4.470 -0.000 0.000 0.289 84 S C 1.685 176.238 174.600 -0.078 0.000 1.304 84 S CA 0.113 58.250 58.200 -0.104 0.000 1.063 84 S CB 0.109 63.243 63.200 -0.109 0.000 0.848 84 S HN 1.380 nan 8.310 nan 0.000 0.499 85 S N 4.734 120.386 115.700 -0.079 0.000 2.402 85 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 85 S C 1.936 176.510 174.600 -0.044 0.000 1.030 85 S CA 1.119 59.284 58.200 -0.060 0.000 1.003 85 S CB -0.799 62.366 63.200 -0.058 0.000 0.813 85 S HN 0.961 nan 8.310 nan 0.000 0.477 86 A N 1.205 123.999 122.820 -0.044 0.000 2.066 86 A HA 0.570 4.890 4.320 -0.000 0.000 0.218 86 A C 2.018 179.588 177.584 -0.025 0.000 1.157 86 A CA 1.066 53.083 52.037 -0.032 0.000 0.670 86 A CB -0.739 18.241 19.000 -0.033 0.000 0.804 86 A HN 0.989 nan 8.150 nan 0.000 0.453 87 A N -0.400 122.402 122.820 -0.030 0.000 2.610 87 A HA 0.436 4.756 4.320 -0.000 0.000 0.286 87 A C 0.689 178.270 177.584 -0.005 0.000 1.306 87 A CA -0.536 51.491 52.037 -0.017 0.000 0.942 87 A CB -0.059 18.924 19.000 -0.028 0.000 1.112 87 A HN 0.438 nan 8.150 nan 0.000 0.527 88 R N -1.582 118.912 120.500 -0.010 0.000 2.549 88 R HA 0.525 4.865 4.340 -0.000 0.000 0.267 88 R C 1.200 177.504 176.300 0.007 0.000 1.045 88 R CA 0.381 56.478 56.100 -0.005 0.000 1.115 88 R CB 0.670 30.957 30.300 -0.021 0.000 1.121 88 R HN 0.608 nan 8.270 nan 0.000 0.543 89 G N 0.422 109.230 108.800 0.013 0.000 2.179 89 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 89 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 89 G C 0.509 175.436 174.900 0.046 0.000 0.977 89 G CA -0.018 45.097 45.100 0.025 0.000 0.641 89 G HN 0.463 nan 8.290 nan 0.000 0.533 90 Q N -0.263 119.569 119.800 0.054 0.000 2.204 90 Q HA 0.411 4.751 4.340 -0.000 0.000 0.209 90 Q C 1.646 177.711 176.000 0.109 0.000 0.861 90 Q CA 0.742 56.589 55.803 0.073 0.000 0.971 90 Q CB 0.317 29.093 28.738 0.064 0.000 1.095 90 Q HN 1.616 nan 8.270 nan 0.000 0.486 91 G N 1.118 109.993 108.800 0.123 0.000 2.160 91 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 91 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 91 G C 0.714 175.726 174.900 0.187 0.000 1.022 91 G CA 0.448 45.661 45.100 0.188 0.000 0.741 91 G HN 0.440 nan 8.290 nan 0.000 0.508 92 L N -0.098 121.213 121.223 0.147 0.000 2.141 92 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 92 L C 3.056 180.034 176.870 0.180 0.000 1.094 92 L CA 1.705 56.662 54.840 0.195 0.000 0.763 92 L CB -0.517 41.631 42.059 0.149 0.000 0.908 92 L HN 0.418 nan 8.230 nan 0.000 0.437 93 G N -1.084 107.765 108.800 0.081 0.000 2.476 93 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 93 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 93 G C 1.358 176.299 174.900 0.068 0.000 1.164 93 G CA 0.666 45.778 45.100 0.020 0.000 0.768 93 G HN 0.384 nan 8.290 nan 0.000 0.560 94 H N 0.407 119.607 119.070 0.218 0.000 2.423 94 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 94 H C 2.803 178.220 175.328 0.147 0.000 1.075 94 H CA 1.467 57.654 56.048 0.231 0.000 1.342 94 H CB -0.063 29.813 29.762 0.190 0.000 1.395 94 H HN 0.509 nan 8.280 nan 0.000 0.530 95 Q N 0.226 120.157 119.800 0.220 0.000 2.123 95 Q HA 0.008 4.348 4.340 -0.000 0.000 0.199 95 Q C 1.027 176.965 176.000 -0.103 0.000 0.966 95 Q CA 0.228 56.059 55.803 0.047 0.000 0.845 95 Q CB 0.238 29.065 28.738 0.148 0.000 0.907 95 Q HN 0.287 nan 8.270 nan 0.000 0.439 99 R N 1.002 121.431 120.500 -0.120 0.000 2.115 99 R HA 0.147 4.487 4.340 -0.000 0.000 0.226 99 R C 2.252 178.526 176.300 -0.043 0.000 1.100 99 R CA 1.250 57.259 56.100 -0.153 0.000 0.980 99 R CB -0.038 30.049 30.300 -0.354 0.000 0.875 99 R HN 0.197 nan 8.270 nan 0.000 0.445 100 A N 0.972 123.791 122.820 -0.003 0.000 1.873 100 A HA -0.138 4.181 4.320 -0.000 0.000 0.215 100 A C 1.906 179.537 177.584 0.077 0.000 1.186 100 A CA 1.069 53.135 52.037 0.048 0.000 0.616 100 A CB -0.390 18.642 19.000 0.054 0.000 0.823 100 A HN 0.099 nan 8.150 nan 0.000 0.442 101 L N -0.047 121.230 121.223 0.090 0.000 2.079 101 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 101 L C 2.641 179.550 176.870 0.065 0.000 1.081 101 L CA 2.317 57.220 54.840 0.104 0.000 0.752 101 L CB -1.071 41.070 42.059 0.137 0.000 0.896 101 L HN 0.681 nan 8.230 nan 0.000 0.433 102 Q N -1.144 118.676 119.800 0.033 0.000 2.119 102 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 102 Q C 2.137 178.132 176.000 -0.009 0.000 0.972 102 Q CA 1.497 57.303 55.803 0.004 0.000 0.847 102 Q CB 0.057 28.783 28.738 -0.020 0.000 0.903 102 Q HN 0.479 nan 8.270 nan 0.000 0.433 103 A N 0.784 123.602 122.820 -0.004 0.000 1.898 103 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 103 A C 2.300 179.850 177.584 -0.057 0.000 1.181 103 A CA 1.442 53.452 52.037 -0.044 0.000 0.620 103 A CB -0.952 18.042 19.000 -0.011 0.000 0.819 103 A HN 0.539 nan 8.150 nan 0.000 0.442 104 A N 0.082 122.956 122.820 0.091 0.000 1.908 104 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 104 A C 1.988 179.667 177.584 0.158 0.000 1.181 104 A CA 2.153 54.349 52.037 0.264 0.000 0.627 104 A CB -0.576 18.584 19.000 0.266 0.000 0.818 104 A HN 0.676 nan 8.150 nan 0.000 0.445 105 E N -0.182 120.060 120.200 0.070 0.000 2.051 105 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 105 E C 2.225 178.812 176.600 -0.021 0.000 0.991 105 E CA 1.587 58.008 56.400 0.036 0.000 0.799 105 E CB -0.227 29.484 29.700 0.019 0.000 0.748 105 E HN 0.563 nan 8.360 nan 0.000 0.449 106 R N -0.145 120.312 120.500 -0.073 0.000 2.073 106 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 106 R C 2.407 178.570 176.300 -0.229 0.000 1.134 106 R CA 1.636 57.662 56.100 -0.124 0.000 0.952 106 R CB -0.214 30.010 30.300 -0.126 0.000 0.850 106 R HN 0.293 nan 8.270 nan 0.000 0.433 107 L N -1.224 119.747 121.223 -0.421 0.000 2.095 107 L HA -0.047 4.293 4.340 -0.000 0.000 0.204 107 L C 0.906 177.305 176.870 -0.784 0.000 1.080 107 L CA 0.559 54.881 54.840 -0.863 0.000 0.759 107 L CB -0.083 40.900 42.059 -1.794 0.000 0.914 107 L HN 0.309 nan 8.230 nan 0.000 0.439 108 W N 0.721 122.005 121.300 -0.027 0.000 1.505 108 W HA 0.314 4.974 4.660 -0.000 0.000 0.300 108 W C -0.402 176.114 176.519 -0.004 0.000 0.826 108 W CA -1.521 55.821 57.345 -0.006 0.000 2.485 108 W CB 0.097 29.558 29.460 0.002 0.000 2.163 108 W HN -0.105 nan 8.180 nan 0.000 0.518 109 L N 3.455 124.748 121.223 0.116 0.000 2.742 109 L HA -0.212 4.128 4.340 -0.000 0.000 0.297 109 L C 0.933 177.857 176.870 0.089 0.000 1.238 109 L CA 1.492 56.377 54.840 0.076 0.000 0.895 109 L CB 0.423 42.502 42.059 0.034 0.000 1.166 109 L HN 0.340 nan 8.230 nan 0.000 0.494 110 D N 1.824 122.263 120.400 0.066 0.000 3.059 110 D HA -0.183 4.457 4.640 -0.000 0.000 0.220 110 D C -0.111 176.225 176.300 0.059 0.000 1.169 110 D CA 1.485 55.515 54.000 0.050 0.000 0.902 110 D CB -1.620 39.203 40.800 0.038 0.000 1.116 110 D HN 0.746 nan 8.370 nan 0.000 0.417 111 T N 1.764 116.372 114.554 0.091 0.000 2.749 111 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 111 T C -2.033 172.697 174.700 0.051 0.000 0.970 111 T CA -1.168 60.977 62.100 0.075 0.000 0.980 111 T CB 2.196 71.128 68.868 0.107 0.000 0.924 111 T HN -0.054 nan 8.240 nan 0.000 0.456 112 P HA 0.175 nan 4.420 nan 0.000 0.269 112 P C -0.749 176.574 177.300 0.039 0.000 1.209 112 P CA -0.308 62.801 63.100 0.014 0.000 0.776 112 P CB 0.613 32.322 31.700 0.016 0.000 0.876 113 V N 3.619 123.555 119.914 0.038 0.000 2.472 113 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 113 V C -0.285 175.980 176.094 0.284 0.000 1.037 113 V CA -0.393 61.986 62.300 0.131 0.000 0.908 113 V CB 0.891 32.806 31.823 0.152 0.000 0.985 113 V HN 0.523 nan 8.190 nan 0.000 0.454 114 Y N 6.375 126.757 120.300 0.135 0.000 2.446 114 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 114 Y C -0.904 175.005 175.900 0.015 0.000 0.984 114 Y CA -1.178 56.994 58.100 0.120 0.000 1.058 114 Y CB 1.812 40.288 38.460 0.026 0.000 1.220 114 Y HN 0.614 nan 8.280 nan 0.000 0.455 115 L N 1.969 122.711 121.223 -0.802 0.000 2.469 115 L HA 0.705 5.045 4.340 -0.000 0.000 0.256 115 L C -1.143 175.228 176.870 -0.832 0.000 1.006 115 L CA -1.057 53.388 54.840 -0.659 0.000 0.832 115 L CB 1.748 43.393 42.059 -0.690 0.000 1.421 115 L HN 0.463 nan 8.230 nan 0.000 0.410 116 S N 0.911 116.371 115.700 -0.400 0.000 2.434 116 S HA 0.874 5.344 4.470 -0.000 0.000 0.318 116 S C -0.169 174.293 174.600 -0.230 0.000 1.062 116 S CA 0.096 58.198 58.200 -0.164 0.000 1.116 116 S CB -0.132 63.132 63.200 0.106 0.000 0.977 116 S HN 1.184 nan 8.310 nan 0.000 0.480 117 A N 4.688 127.273 122.820 -0.392 0.000 2.303 117 A HA 0.544 4.864 4.320 -0.000 0.000 0.317 117 A C 0.099 177.366 177.584 -0.528 0.000 1.149 117 A CA -0.721 51.018 52.037 -0.497 0.000 0.822 117 A CB 0.533 19.139 19.000 -0.657 0.000 1.131 117 A HN 0.840 nan 8.150 nan 0.000 0.493 118 Q N 1.027 120.421 119.800 -0.677 0.000 2.300 118 Q HA 0.217 4.557 4.340 -0.000 0.000 0.280 118 Q C 1.460 177.092 176.000 -0.614 0.000 1.033 118 Q CA 0.314 55.548 55.803 -0.949 0.000 0.903 118 Q CB 0.866 29.097 28.738 -0.846 0.000 1.195 118 Q HN 0.907 nan 8.270 nan 0.000 0.386 119 A N 4.144 126.690 122.820 -0.458 0.000 1.944 119 A HA -0.315 4.005 4.320 -0.000 0.000 0.222 119 A C 1.826 179.314 177.584 -0.161 0.000 1.237 119 A CA 2.465 54.357 52.037 -0.241 0.000 0.668 119 A CB -1.071 17.846 19.000 -0.138 0.000 0.830 119 A HN 1.004 nan 8.150 nan 0.000 0.471 120 H N -0.440 118.561 119.070 -0.115 0.000 2.307 120 H HA -0.002 4.554 4.556 -0.000 0.000 0.303 120 H C 1.168 176.474 175.328 -0.037 0.000 1.073 120 H CA 1.277 57.284 56.048 -0.067 0.000 1.338 120 H CB -1.005 28.716 29.762 -0.069 0.000 1.389 120 H HN 0.468 nan 8.280 nan 0.000 0.503 121 L N 1.925 122.895 121.223 -0.420 0.000 2.994 121 L HA 0.161 4.500 4.340 -0.000 0.000 0.256 121 L C 1.955 178.849 176.870 0.041 0.000 1.315 121 L CA 0.403 55.167 54.840 -0.127 0.000 1.143 121 L CB -1.007 40.881 42.059 -0.285 0.000 1.530 121 L HN 0.299 nan 8.230 nan 0.000 0.422 122 Q N 0.837 120.663 119.800 0.044 0.000 2.187 122 Q HA -0.061 4.278 4.340 -0.000 0.000 0.199 122 Q C 2.179 178.272 176.000 0.156 0.000 0.957 122 Q CA 1.274 57.138 55.803 0.103 0.000 0.857 122 Q CB 0.230 28.985 28.738 0.029 0.000 0.929 122 Q HN 0.732 nan 8.270 nan 0.000 0.453 123 A N -0.158 122.737 122.820 0.126 0.000 1.929 123 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 123 A C 1.804 179.470 177.584 0.136 0.000 1.176 123 A CA 0.997 53.105 52.037 0.118 0.000 0.628 123 A CB -0.936 18.117 19.000 0.089 0.000 0.816 123 A HN 0.642 nan 8.150 nan 0.000 0.444 124 Y N -0.464 119.819 120.300 -0.029 0.000 2.139 124 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 124 Y C 2.029 177.875 175.900 -0.090 0.000 1.179 124 Y CA 2.351 60.379 58.100 -0.120 0.000 1.161 124 Y CB -0.403 37.855 38.460 -0.337 0.000 0.970 124 Y HN 0.408 nan 8.280 nan 0.000 0.511 125 Y N -0.932 119.526 120.300 0.264 0.000 2.365 125 Y HA 0.101 4.651 4.550 -0.000 0.000 0.293 125 Y C 2.653 178.738 175.900 0.309 0.000 1.119 125 Y CA 0.860 59.090 58.100 0.215 0.000 1.203 125 Y CB -0.973 37.456 38.460 -0.052 0.000 1.026 125 Y HN 0.133 nan 8.280 nan 0.000 0.549 126 G N 0.034 109.032 108.800 0.330 0.000 2.462 126 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 126 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 126 G C 1.692 176.696 174.900 0.174 0.000 1.121 126 G CA 0.726 45.970 45.100 0.240 0.000 0.758 126 G HN 0.286 nan 8.290 nan 0.000 0.559 127 R N -1.324 119.252 120.500 0.127 0.000 2.236 127 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 127 R C 1.281 177.562 176.300 -0.032 0.000 1.036 127 R CA 0.387 56.485 56.100 -0.003 0.000 1.001 127 R CB -0.166 30.069 30.300 -0.110 0.000 0.896 127 R HN 0.501 nan 8.270 nan 0.000 0.464 128 Y N -1.029 119.324 120.300 0.088 0.000 2.468 128 Y HA 0.211 4.761 4.550 -0.000 0.000 0.268 128 Y C 1.392 177.336 175.900 0.073 0.000 1.177 128 Y CA 0.443 58.624 58.100 0.135 0.000 1.265 128 Y CB 1.125 39.781 38.460 0.327 0.000 1.103 128 Y HN 0.208 nan 8.280 nan 0.000 0.522 129 G N -0.610 108.293 108.800 0.172 0.000 2.157 129 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 129 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 129 G C -0.035 174.846 174.900 -0.032 0.000 0.982 129 G CA -0.508 44.603 45.100 0.018 0.000 0.650 129 G HN 0.185 nan 8.290 nan 0.000 0.527 130 F N 0.102 120.122 119.950 0.117 0.000 2.389 130 F HA 0.615 5.142 4.527 -0.000 0.000 0.337 130 F C 0.797 176.631 175.800 0.056 0.000 1.112 130 F CA -0.451 57.593 58.000 0.074 0.000 1.192 130 F CB 1.697 40.741 39.000 0.073 0.000 1.185 130 F HN -0.001 nan 8.300 nan 0.000 0.552 131 V N 2.032 122.068 119.914 0.204 0.000 2.876 131 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 131 V C -0.258 175.904 176.094 0.113 0.000 1.085 131 V CA -1.475 60.902 62.300 0.129 0.000 0.945 131 V CB 1.773 33.644 31.823 0.079 0.000 1.017 131 V HN 0.919 nan 8.190 nan 0.000 0.428 132 A N 2.524 125.394 122.820 0.084 0.000 2.520 132 A HA 0.441 4.761 4.320 -0.000 0.000 0.245 132 A C 0.662 178.298 177.584 0.086 0.000 1.072 132 A CA 0.638 52.715 52.037 0.067 0.000 0.761 132 A CB 0.301 19.331 19.000 0.050 0.000 1.004 132 A HN 1.706 nan 8.150 nan 0.000 0.499 133 V N 0.071 120.052 119.914 0.113 0.000 3.398 133 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 133 V C 0.468 176.650 176.094 0.146 0.000 1.496 133 V CA 0.736 63.119 62.300 0.138 0.000 1.044 133 V CB -1.041 30.899 31.823 0.196 0.000 0.880 133 V HN 1.172 nan 8.190 nan 0.000 0.443 134 T N -2.814 111.833 114.554 0.155 0.000 2.812 134 T HA 0.714 5.064 4.350 -0.000 0.000 0.294 134 T C -0.761 174.024 174.700 0.142 0.000 1.159 134 T CA -0.394 61.808 62.100 0.170 0.000 1.008 134 T CB 2.811 71.849 68.868 0.282 0.000 1.289 134 T HN 0.151 nan 8.240 nan 0.000 0.514 135 E N 0.014 120.301 120.200 0.145 0.000 2.312 135 E HA 0.479 4.829 4.350 -0.000 0.000 0.259 135 E C -0.269 176.411 176.600 0.133 0.000 1.122 135 E CA -0.657 55.807 56.400 0.108 0.000 0.922 135 E CB 1.246 31.001 29.700 0.091 0.000 1.109 135 E HN 0.694 nan 8.360 nan 0.000 0.442 136 V N 3.800 123.745 119.914 0.051 0.000 2.715 136 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 136 V C -1.075 175.052 176.094 0.055 0.000 1.054 136 V CA 0.174 62.452 62.300 -0.037 0.000 1.077 136 V CB -0.257 31.529 31.823 -0.062 0.000 0.972 136 V HN 0.627 nan 8.190 nan 0.000 0.484 137 Y N 5.017 125.339 120.300 0.036 0.000 2.638 137 Y HA 0.791 5.341 4.550 -0.000 0.000 0.339 137 Y C -1.166 174.749 175.900 0.025 0.000 1.084 137 Y CA -1.846 56.267 58.100 0.021 0.000 1.068 137 Y CB 1.003 39.468 38.460 0.008 0.000 1.294 137 Y HN 0.444 nan 8.280 nan 0.000 0.480 138 L N 1.819 123.173 121.223 0.218 0.000 2.343 138 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 138 L C -0.539 176.379 176.870 0.081 0.000 1.056 138 L CA -0.653 54.250 54.840 0.106 0.000 0.804 138 L CB 1.285 43.382 42.059 0.062 0.000 1.203 138 L HN 0.873 nan 8.230 nan 0.000 0.440 139 E N 1.411 121.587 120.200 -0.041 0.000 2.283 139 E HA 0.117 4.467 4.350 -0.000 0.000 0.258 139 E C -0.904 175.621 176.600 -0.124 0.000 0.893 139 E CA -0.375 55.910 56.400 -0.191 0.000 0.798 139 E CB 1.311 30.629 29.700 -0.637 0.000 1.242 139 E HN 0.628 nan 8.360 nan 0.000 0.414 140 D N 3.430 123.770 120.400 -0.101 0.000 2.701 140 D HA -0.231 4.409 4.640 -0.000 0.000 0.235 140 D C -0.176 176.113 176.300 -0.019 0.000 1.155 140 D CA 1.765 55.725 54.000 -0.066 0.000 0.649 140 D CB -1.230 39.508 40.800 -0.103 0.000 1.050 140 D HN 0.849 nan 8.370 nan 0.000 0.425 141 D N -1.758 118.639 120.400 -0.005 0.000 3.059 141 D HA -0.183 4.457 4.640 -0.000 0.000 0.220 141 D C -0.384 175.934 176.300 0.031 0.000 1.169 141 D CA 1.220 55.229 54.000 0.014 0.000 0.902 141 D CB -0.388 40.418 40.800 0.011 0.000 1.116 141 D HN 0.512 nan 8.370 nan 0.000 0.417 142 I N 0.907 121.509 120.570 0.053 0.000 2.354 142 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 142 I C -2.012 174.201 176.117 0.159 0.000 0.989 142 I CA -1.966 59.395 61.300 0.102 0.000 1.188 142 I CB 1.254 39.350 38.000 0.161 0.000 1.342 142 I HN -0.169 nan 8.210 nan 0.000 0.457 143 P HA 0.187 nan 4.420 nan 0.000 0.271 143 P C -0.951 176.291 177.300 -0.098 0.000 1.226 143 P CA 0.269 63.367 63.100 -0.002 0.000 0.765 143 P CB 0.598 32.280 31.700 -0.030 0.000 0.835 144 H N 1.626 120.443 119.070 -0.422 0.000 2.855 144 H HA 0.750 5.306 4.556 -0.000 0.000 0.363 144 H C -0.428 174.410 175.328 -0.817 0.000 1.185 144 H CA -0.777 54.919 56.048 -0.586 0.000 1.174 144 H CB 2.017 31.398 29.762 -0.635 0.000 1.857 144 H HN 0.330 nan 8.280 nan 0.000 0.565 145 I N 0.546 120.821 120.570 -0.492 0.000 2.710 145 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 145 I C -0.144 175.899 176.117 -0.124 0.000 1.318 145 I CA -0.401 60.715 61.300 -0.306 0.000 1.045 145 I CB 1.474 39.368 38.000 -0.177 0.000 1.307 145 I HN 0.736 nan 8.210 nan 0.000 0.424 149 R N 2.569 122.900 120.500 -0.281 0.000 2.387 149 R HA 0.714 5.054 4.340 -0.000 0.000 0.314 149 R C -0.282 175.864 176.300 -0.257 0.000 0.958 149 R CA 0.244 56.003 56.100 -0.569 0.000 0.846 149 R CB 1.568 31.013 30.300 -1.424 0.000 1.147 149 R HN 1.154 nan 8.270 nan 0.000 0.447 150 A N 0.000 122.722 122.820 -0.163 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 150 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486