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 1cb5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSSGLNSEKV AALIQKLNSD PQFVLAQNVG TTHDLLDICL KRATVQRAQH DATA SEQUENCE VFQHAVPQEG KPITNQKSSG RCWIFSCLNV MRLPFMKKLN IEEFEFSQSY DATA SEQUENCE LFFWDKVERC YFFLSAFVDT AQRKEPEDGR LVQFLLMNPA NDGGQWDMLV DATA SEQUENCE NIVEKYGVIP KKCFPESYTT EATRRMNDIL NHKMREFCIR LRNLVHSGAT DATA SEQUENCE KGEISATQDV MMEEIFRVVC ICLGNPPETF TWEYRDKDKN YQKIGPITPL DATA SEQUENCE EFYREHVKPL FNMEDKICLV NDPRPQHKHN KLYTVEYLSN MVGGRKTLYN DATA SEQUENCE NQPIDFLKKM VAASIKDGEA VWFGCDVGKH FNSKLGLSDM NLYDHELVFG DATA SEQUENCE VSLKNMNKAE RLTFGESLMT HAMTFTAVSE KDDQDGAFTK WRVENSWGED DATA SEQUENCE HGHKGYLCMT DEWFSEYVYE VVVDRKHVPE EVLAVLEQEP IILPAWDPMG DATA SEQUENCE ALA 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 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 S N 1.469 117.169 115.700 0.002 0.000 2.671 3 S HA 0.489 4.959 4.470 -0.000 0.000 0.220 3 S C 0.139 174.740 174.600 0.002 0.000 0.951 3 S CA -0.025 58.176 58.200 0.002 0.000 0.932 3 S CB -0.732 62.468 63.200 0.001 0.000 0.777 3 S HN 0.572 nan 8.310 nan 0.000 0.508 4 S N 0.583 116.284 115.700 0.002 0.000 2.646 4 S HA 0.699 5.169 4.470 -0.000 0.000 0.276 4 S C 0.853 175.454 174.600 0.003 0.000 1.222 4 S CA -0.260 57.941 58.200 0.002 0.000 1.014 4 S CB 1.008 64.209 63.200 0.002 0.000 0.991 4 S HN 0.793 nan 8.310 nan 0.000 0.533 5 G N 0.966 109.768 108.800 0.003 0.000 2.578 5 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.275 5 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.275 5 G C -0.393 174.509 174.900 0.004 0.000 1.271 5 G CA -0.354 44.748 45.100 0.004 0.000 0.941 5 G HN 0.729 nan 8.290 nan 0.000 0.564 6 L N 1.327 122.553 121.223 0.004 0.000 2.525 6 L HA 0.054 4.394 4.340 -0.000 0.000 0.278 6 L C 1.289 178.161 176.870 0.003 0.000 1.218 6 L CA -0.238 54.605 54.840 0.004 0.000 0.878 6 L CB 0.271 42.334 42.059 0.005 0.000 1.127 6 L HN 0.683 nan 8.230 nan 0.000 0.492 7 N N 2.007 120.709 118.700 0.002 0.000 2.406 7 N HA -0.031 4.709 4.740 -0.000 0.000 0.265 7 N C 0.795 176.306 175.510 0.001 0.000 1.203 7 N CA 0.133 53.183 53.050 0.001 0.000 0.945 7 N CB 1.094 39.581 38.487 0.000 0.000 1.165 7 N HN 0.593 nan 8.380 nan 0.000 0.485 8 S N 3.277 118.978 115.700 0.001 0.000 2.392 8 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 8 S C 1.478 176.077 174.600 -0.000 0.000 1.041 8 S CA 1.239 59.440 58.200 0.002 0.000 1.026 8 S CB -0.073 63.129 63.200 0.002 0.000 0.845 8 S HN 0.761 nan 8.310 nan 0.000 0.465 9 E N 0.910 121.109 120.200 -0.001 0.000 2.072 9 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 9 E C 1.994 178.591 176.600 -0.005 0.000 0.985 9 E CA 0.932 57.331 56.400 -0.003 0.000 0.801 9 E CB 0.026 29.725 29.700 -0.002 0.000 0.750 9 E HN 0.434 nan 8.360 nan 0.000 0.452 10 K N 0.018 120.415 120.400 -0.005 0.000 2.026 10 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 10 K C 2.186 178.780 176.600 -0.010 0.000 1.048 10 K CA 1.305 57.588 56.287 -0.007 0.000 0.929 10 K CB -0.121 32.376 32.500 -0.005 0.000 0.713 10 K HN 0.026 nan 8.250 nan 0.000 0.439 11 V N 1.653 121.564 119.914 -0.006 0.000 2.255 11 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 11 V C 2.411 178.498 176.094 -0.011 0.000 1.051 11 V CA 2.163 64.460 62.300 -0.006 0.000 1.018 11 V CB -0.770 31.054 31.823 0.001 0.000 0.641 11 V HN 0.403 nan 8.190 nan 0.000 0.445 12 A N -0.107 122.708 122.820 -0.008 0.000 1.883 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 12 A C 2.443 180.015 177.584 -0.019 0.000 1.186 12 A CA 2.528 54.559 52.037 -0.010 0.000 0.624 12 A CB -0.985 18.012 19.000 -0.006 0.000 0.822 12 A HN 0.623 nan 8.150 nan 0.000 0.444 13 A N -0.510 122.298 122.820 -0.019 0.000 1.883 13 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 13 A C 2.244 179.804 177.584 -0.041 0.000 1.186 13 A CA 1.565 53.586 52.037 -0.026 0.000 0.624 13 A CB -0.680 18.308 19.000 -0.020 0.000 0.822 13 A HN 0.561 nan 8.150 nan 0.000 0.444 14 L N -0.246 120.951 121.223 -0.043 0.000 1.970 14 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 14 L C 2.397 179.204 176.870 -0.104 0.000 1.071 14 L CA 1.643 56.445 54.840 -0.064 0.000 0.751 14 L CB -0.349 41.682 42.059 -0.046 0.000 0.889 14 L HN 0.335 nan 8.230 nan 0.000 0.432 15 I N -0.113 120.407 120.570 -0.083 0.000 2.194 15 I HA -0.382 3.788 4.170 -0.000 0.000 0.246 15 I C 2.526 178.571 176.117 -0.119 0.000 1.093 15 I CA 1.627 62.866 61.300 -0.101 0.000 1.355 15 I CB -1.350 36.630 38.000 -0.033 0.000 1.046 15 I HN 0.554 nan 8.210 nan 0.000 0.413 16 Q N 1.084 120.839 119.800 -0.076 0.000 2.050 16 Q HA -0.257 4.082 4.340 -0.000 0.000 0.202 16 Q C 2.354 178.300 176.000 -0.090 0.000 0.980 16 Q CA 1.945 57.711 55.803 -0.062 0.000 0.840 16 Q CB 0.008 28.724 28.738 -0.037 0.000 0.898 16 Q HN 0.414 nan 8.270 nan 0.000 0.424 17 K N 0.133 120.472 120.400 -0.103 0.000 2.026 17 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 17 K C 2.166 178.654 176.600 -0.188 0.000 1.048 17 K CA 1.346 57.566 56.287 -0.110 0.000 0.929 17 K CB -0.176 32.269 32.500 -0.092 0.000 0.713 17 K HN 0.240 nan 8.250 nan 0.000 0.439 18 L N 1.187 122.210 121.223 -0.333 0.000 1.990 18 L HA -0.243 4.096 4.340 -0.000 0.000 0.213 18 L C 1.936 178.435 176.870 -0.617 0.000 1.072 18 L CA 1.281 55.692 54.840 -0.715 0.000 0.755 18 L CB -0.654 40.659 42.059 -1.243 0.000 0.889 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 N N -0.141 118.350 118.700 -0.348 0.000 2.635 19 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 19 N C 1.697 177.223 175.510 0.027 0.000 1.155 19 N CA 1.279 54.318 53.050 -0.020 0.000 0.927 19 N CB -0.036 38.472 38.487 0.035 0.000 0.976 19 N HN 0.439 nan 8.380 nan 0.000 0.448 20 S N -1.378 114.306 115.700 -0.026 0.000 2.511 20 S HA 0.029 4.499 4.470 -0.000 0.000 0.214 20 S C 0.371 174.986 174.600 0.026 0.000 0.997 20 S CA -0.415 57.787 58.200 0.004 0.000 0.908 20 S CB 0.453 63.644 63.200 -0.016 0.000 0.803 20 S HN -0.005 nan 8.310 nan 0.000 0.504 21 D N 3.717 124.140 120.400 0.038 0.000 2.339 21 D HA 0.268 4.908 4.640 -0.000 0.000 0.241 21 D C -1.231 175.149 176.300 0.133 0.000 1.183 21 D CA -2.262 51.784 54.000 0.077 0.000 0.859 21 D CB 1.715 42.565 40.800 0.083 0.000 1.067 21 D HN 0.063 nan 8.370 nan 0.000 0.484 22 P HA -0.235 nan 4.420 nan 0.000 0.216 22 P C 1.350 178.696 177.300 0.076 0.000 1.150 22 P CA 1.166 64.311 63.100 0.075 0.000 0.843 22 P CB 0.463 32.189 31.700 0.044 0.000 0.787 23 Q N -1.053 118.795 119.800 0.080 0.000 2.084 23 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 23 Q C 2.172 178.214 176.000 0.070 0.000 0.978 23 Q CA 1.337 57.174 55.803 0.057 0.000 0.844 23 Q CB -0.671 28.103 28.738 0.059 0.000 0.898 23 Q HN 0.130 nan 8.270 nan 0.000 0.426 24 F N -0.127 119.821 119.950 -0.003 0.000 2.095 24 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 24 F C 1.756 177.555 175.800 -0.003 0.000 1.104 24 F CA 1.449 59.450 58.000 0.003 0.000 1.232 24 F CB -0.284 38.728 39.000 0.019 0.000 0.987 24 F HN -0.081 nan 8.300 nan 0.000 0.475 25 V N 0.604 120.577 119.914 0.098 0.000 2.343 25 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 25 V C 2.347 178.373 176.094 -0.113 0.000 1.051 25 V CA 1.734 64.027 62.300 -0.011 0.000 1.036 25 V CB -0.995 30.886 31.823 0.096 0.000 0.654 25 V HN 0.471 nan 8.190 nan 0.000 0.451 26 L N 1.185 122.361 121.223 -0.079 0.000 2.017 26 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 26 L C 2.472 179.252 176.870 -0.151 0.000 1.073 26 L CA 2.424 57.210 54.840 -0.090 0.000 0.745 26 L CB -1.074 40.947 42.059 -0.063 0.000 0.894 26 L HN 0.215 nan 8.230 nan 0.000 0.432 27 A N -1.164 121.529 122.820 -0.211 0.000 1.933 27 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 27 A C 2.334 179.740 177.584 -0.297 0.000 1.175 27 A CA 1.871 53.740 52.037 -0.281 0.000 0.628 27 A CB -0.690 18.107 19.000 -0.339 0.000 0.814 27 A HN 0.686 nan 8.150 nan 0.000 0.444 28 Q N -0.420 119.154 119.800 -0.377 0.000 2.119 28 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 28 Q C 1.741 177.650 176.000 -0.151 0.000 0.972 28 Q CA 1.445 57.052 55.803 -0.326 0.000 0.847 28 Q CB -0.122 28.338 28.738 -0.464 0.000 0.903 28 Q HN 0.660 nan 8.270 nan 0.000 0.433 29 N N 0.066 118.695 118.700 -0.117 0.000 2.084 29 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 29 N C 1.883 177.390 175.510 -0.004 0.000 1.030 29 N CA 1.899 54.920 53.050 -0.047 0.000 0.849 29 N CB -0.291 38.175 38.487 -0.035 0.000 1.012 29 N HN 0.363 nan 8.380 nan 0.000 0.423 30 V N -1.954 117.942 119.914 -0.030 0.000 2.649 30 V HA 0.218 4.338 4.120 -0.000 0.000 0.248 30 V C 2.192 178.340 176.094 0.091 0.000 1.054 30 V CA 1.718 64.039 62.300 0.034 0.000 1.073 30 V CB -1.142 30.592 31.823 -0.147 0.000 0.699 30 V HN 0.145 nan 8.190 nan 0.000 0.463 31 G N 1.367 110.150 108.800 -0.029 0.000 2.448 31 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.219 31 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.219 31 G C 1.614 176.538 174.900 0.039 0.000 1.127 31 G CA 1.640 46.734 45.100 -0.010 0.000 0.766 31 G HN 0.693 nan 8.290 nan 0.000 0.552 32 T N -2.113 112.454 114.554 0.022 0.000 3.081 32 T HA 0.044 4.394 4.350 -0.000 0.000 0.255 32 T C 1.875 176.577 174.700 0.004 0.000 1.113 32 T CA 1.552 63.661 62.100 0.015 0.000 1.082 32 T CB 0.016 68.884 68.868 0.000 0.000 0.939 32 T HN 0.314 nan 8.240 nan 0.000 0.506 33 T N -1.716 112.851 114.554 0.021 0.000 3.091 33 T HA 0.375 4.725 4.350 -0.000 0.000 0.277 33 T C -0.176 174.311 174.700 -0.355 0.000 0.996 33 T CA -0.511 61.513 62.100 -0.128 0.000 0.897 33 T CB -0.056 68.712 68.868 -0.168 0.000 1.109 33 T HN 0.505 nan 8.240 nan 0.000 0.534 34 H N 0.360 119.419 119.070 -0.018 0.000 2.985 34 H HA 0.581 5.137 4.556 -0.000 0.000 0.360 34 H C -1.317 174.007 175.328 -0.007 0.000 1.221 34 H CA -1.090 54.949 56.048 -0.015 0.000 1.121 34 H CB 1.053 30.801 29.762 -0.023 0.000 1.854 34 H HN 0.151 nan 8.280 nan 0.000 0.551 35 D N 0.666 121.146 120.400 0.134 0.000 2.450 35 D HA -0.002 4.637 4.640 -0.000 0.000 0.247 35 D C 1.007 177.350 176.300 0.072 0.000 1.162 35 D CA 0.118 54.161 54.000 0.072 0.000 0.879 35 D CB 0.780 41.610 40.800 0.049 0.000 1.163 35 D HN 0.448 nan 8.370 nan 0.000 0.472 36 L N 3.415 124.678 121.223 0.067 0.000 2.081 36 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 36 L C 2.215 179.092 176.870 0.011 0.000 1.080 36 L CA 0.833 55.726 54.840 0.089 0.000 0.754 36 L CB -0.485 41.675 42.059 0.168 0.000 0.893 36 L HN 0.655 nan 8.230 nan 0.000 0.433 37 L N -0.558 120.638 121.223 -0.046 0.000 2.046 37 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 37 L C 2.228 179.136 176.870 0.064 0.000 1.077 37 L CA 1.083 55.845 54.840 -0.131 0.000 0.747 37 L CB -0.666 41.307 42.059 -0.142 0.000 0.896 37 L HN 0.298 nan 8.230 nan 0.000 0.432 38 D N 0.473 120.906 120.400 0.055 0.000 2.178 38 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 38 D C 2.088 178.389 176.300 0.002 0.000 0.980 38 D CA 1.449 55.480 54.000 0.052 0.000 0.842 38 D CB -0.013 40.810 40.800 0.040 0.000 0.948 38 D HN 0.550 nan 8.370 nan 0.000 0.472 39 I N -2.312 118.236 120.570 -0.036 0.000 3.059 39 I HA -0.008 4.162 4.170 -0.000 0.000 0.270 39 I C 1.524 177.584 176.117 -0.094 0.000 1.238 39 I CA 0.476 61.713 61.300 -0.106 0.000 1.478 39 I CB -0.150 37.756 38.000 -0.156 0.000 1.097 39 I HN -0.155 nan 8.210 nan 0.000 0.455 40 C N 1.011 120.290 119.300 -0.036 0.000 2.799 40 C HA 0.353 4.813 4.460 -0.000 0.000 0.267 40 C C 1.054 176.138 174.990 0.157 0.000 1.257 40 C CA -0.620 58.388 59.018 -0.017 0.000 1.702 40 C CB -1.055 26.591 27.740 -0.157 0.000 1.934 40 C HN 0.460 nan 8.230 nan 0.000 0.594 41 L N 2.519 123.850 121.223 0.179 0.000 2.534 41 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 41 L C 0.506 177.369 176.870 -0.012 0.000 1.178 41 L CA 0.711 55.597 54.840 0.076 0.000 0.907 41 L CB -0.217 41.875 42.059 0.056 0.000 1.164 41 L HN 0.157 nan 8.230 nan 0.000 0.482 42 K N 4.012 124.381 120.400 -0.053 0.000 2.273 42 K HA 0.088 4.408 4.320 -0.000 0.000 0.287 42 K C 1.155 177.732 176.600 -0.039 0.000 1.089 42 K CA -0.442 55.827 56.287 -0.031 0.000 0.909 42 K CB 0.579 33.071 32.500 -0.012 0.000 1.123 42 K HN 0.595 nan 8.250 nan 0.000 0.473 43 R N 4.199 124.681 120.500 -0.030 0.000 2.113 43 R HA -0.211 4.129 4.340 -0.000 0.000 0.244 43 R C 1.630 177.916 176.300 -0.023 0.000 1.142 43 R CA 2.391 58.475 56.100 -0.027 0.000 0.953 43 R CB -0.702 29.584 30.300 -0.023 0.000 0.860 43 R HN 0.797 nan 8.270 nan 0.000 0.438 44 A N -1.054 121.756 122.820 -0.017 0.000 1.917 44 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 44 A C 2.260 179.835 177.584 -0.015 0.000 1.182 44 A CA 2.307 54.337 52.037 -0.012 0.000 0.633 44 A CB -1.107 17.890 19.000 -0.005 0.000 0.819 44 A HN 0.512 nan 8.150 nan 0.000 0.448 45 T N -0.596 113.947 114.554 -0.018 0.000 2.737 45 T HA -0.087 4.262 4.350 -0.000 0.000 0.265 45 T C 1.900 176.581 174.700 -0.031 0.000 1.038 45 T CA 1.463 63.550 62.100 -0.021 0.000 1.144 45 T CB -0.431 68.422 68.868 -0.026 0.000 0.866 45 T HN 0.158 nan 8.240 nan 0.000 0.434 46 V N 1.693 121.584 119.914 -0.039 0.000 2.287 46 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 46 V C 2.667 178.750 176.094 -0.018 0.000 1.053 46 V CA 1.929 64.210 62.300 -0.031 0.000 1.027 46 V CB -0.712 31.091 31.823 -0.034 0.000 0.646 46 V HN 0.512 nan 8.190 nan 0.000 0.447 47 Q N -0.016 119.773 119.800 -0.018 0.000 2.135 47 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 47 Q C 2.268 178.256 176.000 -0.020 0.000 0.981 47 Q CA 1.757 57.551 55.803 -0.015 0.000 0.856 47 Q CB -0.016 28.713 28.738 -0.015 0.000 0.902 47 Q HN 0.573 nan 8.270 nan 0.000 0.425 48 R N -0.274 120.210 120.500 -0.027 0.000 2.297 48 R HA 0.219 4.559 4.340 -0.000 0.000 0.197 48 R C 0.256 176.522 176.300 -0.058 0.000 0.943 48 R CA 0.175 56.253 56.100 -0.037 0.000 1.038 48 R CB 0.309 30.590 30.300 -0.032 0.000 0.957 48 R HN 0.098 nan 8.270 nan 0.000 0.484 49 A N 1.651 124.438 122.820 -0.056 0.000 2.450 49 A HA 0.143 4.463 4.320 -0.000 0.000 0.255 49 A C -0.354 177.163 177.584 -0.111 0.000 1.096 49 A CA 0.165 52.144 52.037 -0.097 0.000 0.778 49 A CB 0.327 19.283 19.000 -0.072 0.000 1.031 49 A HN 0.195 nan 8.150 nan 0.000 0.494 50 Q N 0.934 120.606 119.800 -0.213 0.000 2.323 50 Q HA 0.304 4.644 4.340 -0.000 0.000 0.271 50 Q C -1.478 174.293 176.000 -0.380 0.000 1.048 50 Q CA -0.554 55.127 55.803 -0.204 0.000 0.792 50 Q CB 1.843 30.468 28.738 -0.188 0.000 1.280 50 Q HN 0.866 nan 8.270 nan 0.000 0.441 51 H N 0.799 119.699 119.070 -0.283 0.000 2.640 51 H HA 0.310 4.866 4.556 -0.000 0.000 0.220 51 H C -0.744 174.475 175.328 -0.182 0.000 1.852 51 H CA 0.041 55.941 56.048 -0.247 0.000 1.275 51 H CB 0.042 29.527 29.762 -0.461 0.000 1.675 51 H HN 0.108 nan 8.280 nan 0.000 0.523 52 V N 1.565 121.211 119.914 -0.448 0.000 2.789 52 V HA 0.449 4.569 4.120 -0.000 0.000 0.311 52 V C -0.731 174.929 176.094 -0.723 0.000 1.073 52 V CA -0.963 61.165 62.300 -0.285 0.000 0.921 52 V CB 1.810 33.519 31.823 -0.190 0.000 1.009 52 V HN 0.199 nan 8.190 nan 0.000 0.426 53 F N 0.848 120.769 119.950 -0.049 0.000 2.588 53 F HA 0.484 5.011 4.527 -0.000 0.000 0.310 53 F C 1.098 176.840 175.800 -0.097 0.000 1.082 53 F CA -0.770 57.192 58.000 -0.063 0.000 0.929 53 F CB 2.136 41.117 39.000 -0.031 0.000 1.254 53 F HN 0.431 nan 8.300 nan 0.000 0.455 54 Q N 0.075 119.880 119.800 0.008 0.000 1.993 54 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 54 Q C -0.432 175.343 176.000 -0.374 0.000 0.984 54 Q CA 1.509 57.175 55.803 -0.228 0.000 0.837 54 Q CB -0.109 28.440 28.738 -0.315 0.000 0.902 54 Q HN 0.570 nan 8.270 nan 0.000 0.423 55 H N -1.011 118.098 119.070 0.065 0.000 2.551 55 H HA 0.612 5.168 4.556 -0.000 0.000 0.321 55 H C -1.168 174.190 175.328 0.050 0.000 1.028 55 H CA -0.421 55.654 56.048 0.046 0.000 1.215 55 H CB 1.594 31.368 29.762 0.020 0.000 1.414 55 H HN 0.230 nan 8.280 nan 0.000 0.480 56 A N 2.710 125.612 122.820 0.136 0.000 2.384 56 A HA 0.578 4.898 4.320 -0.000 0.000 0.312 56 A C -0.427 177.220 177.584 0.104 0.000 1.113 56 A CA -0.821 51.275 52.037 0.099 0.000 0.779 56 A CB 1.330 20.377 19.000 0.078 0.000 1.307 56 A HN 0.555 nan 8.150 nan 0.000 0.436 57 V N 2.478 122.454 119.914 0.102 0.000 2.963 57 V HA 0.183 4.303 4.120 -0.000 0.000 0.306 57 V C -0.860 175.293 176.094 0.098 0.000 1.077 57 V CA -0.931 61.436 62.300 0.111 0.000 1.124 57 V CB 1.130 33.031 31.823 0.129 0.000 0.987 57 V HN 0.905 nan 8.190 nan 0.000 0.487 58 P HA -0.151 nan 4.420 nan 0.000 0.216 58 P C 0.006 177.352 177.300 0.077 0.000 1.153 58 P CA 1.237 64.386 63.100 0.082 0.000 0.858 58 P CB 0.307 32.056 31.700 0.082 0.000 0.789 59 Q N -0.505 119.347 119.800 0.087 0.000 2.271 59 Q HA 0.267 4.607 4.340 -0.000 0.000 0.268 59 Q C -1.169 174.894 176.000 0.104 0.000 1.021 59 Q CA -0.439 55.415 55.803 0.085 0.000 0.802 59 Q CB 1.774 30.561 28.738 0.081 0.000 1.282 59 Q HN -0.004 nan 8.270 nan 0.000 0.431 60 E N 1.349 121.611 120.200 0.103 0.000 2.319 60 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 60 E C -0.012 176.683 176.600 0.157 0.000 1.050 60 E CA -0.504 55.984 56.400 0.148 0.000 0.878 60 E CB 0.882 30.666 29.700 0.140 0.000 1.066 60 E HN 0.785 nan 8.360 nan 0.000 0.406 61 G N 1.676 110.589 108.800 0.189 0.000 2.544 61 G HA2 0.161 4.121 3.960 -0.000 0.000 0.242 61 G HA3 0.161 4.121 3.960 -0.000 0.000 0.242 61 G C -0.442 174.553 174.900 0.159 0.000 1.247 61 G CA -0.145 45.055 45.100 0.166 0.000 0.840 61 G HN 0.306 nan 8.290 nan 0.000 0.578 62 K N 1.879 122.359 120.400 0.132 0.000 2.535 62 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 62 K C -2.681 173.975 176.600 0.093 0.000 0.942 62 K CA -1.436 54.919 56.287 0.113 0.000 0.798 62 K CB 3.337 35.899 32.500 0.103 0.000 1.267 62 K HN 0.320 nan 8.250 nan 0.000 0.434 63 P HA 0.278 nan 4.420 nan 0.000 0.282 63 P C -0.288 177.063 177.300 0.085 0.000 1.287 63 P CA -0.699 62.444 63.100 0.073 0.000 0.792 63 P CB 0.513 32.244 31.700 0.051 0.000 1.163 64 I N 0.180 120.807 120.570 0.095 0.000 2.692 64 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 64 I C 1.371 177.534 176.117 0.075 0.000 1.159 64 I CA 0.454 61.809 61.300 0.093 0.000 1.423 64 I CB -0.570 37.491 38.000 0.101 0.000 1.380 64 I HN 0.425 nan 8.210 nan 0.000 0.580 65 T N 2.491 117.094 114.554 0.082 0.000 2.927 65 T HA 0.424 4.774 4.350 -0.000 0.000 0.281 65 T C -0.081 174.656 174.700 0.062 0.000 0.998 65 T CA -0.822 61.369 62.100 0.151 0.000 1.019 65 T CB 1.982 71.057 68.868 0.345 0.000 1.061 65 T HN 0.550 nan 8.240 nan 0.000 0.518 66 N N 0.796 119.518 118.700 0.038 0.000 2.571 66 N HA 0.123 4.863 4.740 -0.000 0.000 0.286 66 N C 0.667 175.934 175.510 -0.404 0.000 1.138 66 N CA -0.573 52.392 53.050 -0.142 0.000 0.859 66 N CB 2.065 40.523 38.487 -0.050 0.000 1.414 66 N HN 0.929 nan 8.380 nan 0.000 0.529 67 Q N 2.125 121.420 119.800 -0.841 0.000 2.369 67 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 67 Q C -0.031 175.725 176.000 -0.407 0.000 0.963 67 Q CA 0.634 55.827 55.803 -1.016 0.000 0.894 67 Q CB 0.112 28.237 28.738 -1.021 0.000 0.965 67 Q HN 0.547 nan 8.270 nan 0.000 0.475 68 K N -0.139 120.082 120.400 -0.299 0.000 1.898 68 K HA -0.194 4.126 4.320 -0.000 0.000 0.256 68 K C -0.236 176.210 176.600 -0.257 0.000 1.652 68 K CA 1.288 57.426 56.287 -0.248 0.000 0.589 68 K CB -1.583 30.791 32.500 -0.210 0.000 0.785 68 K HN 0.176 nan 8.250 nan 0.000 0.824 69 S N 1.726 117.289 115.700 -0.228 0.000 4.085 69 S HA 0.193 4.663 4.470 -0.000 0.000 0.189 69 S C -0.356 174.141 174.600 -0.170 0.000 1.392 69 S CA 0.233 58.313 58.200 -0.200 0.000 0.972 69 S CB -0.596 62.497 63.200 -0.178 0.000 1.482 69 S HN 0.453 nan 8.310 nan 0.000 0.446 70 S N -0.381 115.220 115.700 -0.165 0.000 2.625 70 S HA 0.678 5.148 4.470 -0.000 0.000 0.271 70 S C 0.165 174.744 174.600 -0.036 0.000 1.161 70 S CA -0.734 57.392 58.200 -0.123 0.000 0.820 70 S CB 1.291 64.350 63.200 -0.234 0.000 1.137 70 S HN 0.276 nan 8.310 nan 0.000 0.470 71 G N -0.055 108.788 108.800 0.072 0.000 3.702 71 G HA2 0.229 4.189 3.960 -0.000 0.000 0.288 71 G HA3 0.229 4.189 3.960 -0.000 0.000 0.288 71 G C 0.463 175.575 174.900 0.353 0.000 1.193 71 G CA -0.672 44.541 45.100 0.188 0.000 0.952 71 G HN 0.677 nan 8.290 nan 0.000 0.544 72 R N -0.099 120.538 120.500 0.228 0.000 2.340 72 R HA 0.045 4.385 4.340 -0.000 0.000 0.215 72 R C 1.931 178.399 176.300 0.280 0.000 1.017 72 R CA 0.090 56.348 56.100 0.264 0.000 1.111 72 R CB -0.660 29.765 30.300 0.209 0.000 1.049 72 R HN 0.544 nan 8.270 nan 0.000 0.490 73 C N 0.897 120.372 119.300 0.293 0.000 2.318 73 C HA -0.206 4.253 4.460 -0.000 0.000 0.272 73 C C 2.603 177.676 174.990 0.138 0.000 1.156 73 C CA 0.820 59.919 59.018 0.134 0.000 1.783 73 C CB -1.559 26.243 27.740 0.104 0.000 2.023 73 C HN 0.766 nan 8.230 nan 0.000 0.437 74 W N 2.201 123.533 121.300 0.054 0.000 2.325 74 W HA -0.092 4.568 4.660 -0.000 0.000 0.299 74 W C 1.892 178.669 176.519 0.431 0.000 1.215 74 W CA 1.249 58.751 57.345 0.262 0.000 1.244 74 W CB -1.670 28.037 29.460 0.412 0.000 1.140 74 W HN 0.361 nan 8.180 nan 0.000 0.523 75 I N -0.249 120.054 120.570 -0.444 0.000 2.233 75 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 75 I C 2.635 178.681 176.117 -0.118 0.000 1.093 75 I CA 1.400 62.423 61.300 -0.462 0.000 1.380 75 I CB -0.763 36.844 38.000 -0.655 0.000 1.067 75 I HN -0.267 nan 8.210 nan 0.000 0.413 76 F N 0.621 120.488 119.950 -0.138 0.000 2.095 76 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 76 F C 3.010 178.793 175.800 -0.029 0.000 1.104 76 F CA 1.952 59.904 58.000 -0.079 0.000 1.232 76 F CB -0.902 38.042 39.000 -0.093 0.000 0.987 76 F HN -0.005 nan 8.300 nan 0.000 0.475 77 S N -0.909 114.879 115.700 0.148 0.000 2.359 77 S HA -0.283 4.187 4.470 -0.000 0.000 0.224 77 S C 2.457 177.273 174.600 0.360 0.000 1.035 77 S CA 1.602 59.854 58.200 0.087 0.000 1.018 77 S CB -1.015 62.017 63.200 -0.280 0.000 0.876 77 S HN 0.583 nan 8.310 nan 0.000 0.448 78 C N 1.414 121.047 119.300 0.556 0.000 2.413 78 C HA 0.005 4.465 4.460 -0.000 0.000 0.277 78 C C 2.462 177.545 174.990 0.155 0.000 1.228 78 C CA 1.116 60.404 59.018 0.449 0.000 1.731 78 C CB -1.724 26.144 27.740 0.213 0.000 2.042 78 C HN 0.695 nan 8.230 nan 0.000 0.468 79 L N 1.319 122.567 121.223 0.043 0.000 2.456 79 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 79 L C 2.111 179.050 176.870 0.115 0.000 1.148 79 L CA 0.924 55.776 54.840 0.019 0.000 0.825 79 L CB -0.766 41.276 42.059 -0.028 0.000 0.937 79 L HN 0.490 nan 8.230 nan 0.000 0.450 80 N N -0.603 118.156 118.700 0.099 0.000 2.333 80 N HA -0.061 4.679 4.740 -0.000 0.000 0.178 80 N C 1.859 177.420 175.510 0.085 0.000 1.018 80 N CA 0.815 53.927 53.050 0.103 0.000 0.882 80 N CB 0.122 38.659 38.487 0.083 0.000 0.984 80 N HN 0.085 nan 8.380 nan 0.000 0.434 81 V N 1.427 121.372 119.914 0.052 0.000 2.346 81 V HA -0.086 4.034 4.120 -0.000 0.000 0.244 81 V C 2.382 178.289 176.094 -0.313 0.000 1.037 81 V CA 1.123 63.406 62.300 -0.029 0.000 1.029 81 V CB -0.440 31.428 31.823 0.076 0.000 0.663 81 V HN 0.276 nan 8.190 nan 0.000 0.454 82 M N 1.075 120.345 119.600 -0.550 0.000 2.149 82 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 82 M C 2.426 178.758 176.300 0.054 0.000 1.064 82 M CA 2.084 56.976 55.300 -0.681 0.000 1.102 82 M CB -0.230 32.075 32.600 -0.491 0.000 1.369 82 M HN 0.440 nan 8.290 nan 0.000 0.408 83 R N 0.150 120.828 120.500 0.297 0.000 2.189 83 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 83 R C 1.790 178.257 176.300 0.279 0.000 1.074 83 R CA 1.076 57.426 56.100 0.416 0.000 0.991 83 R CB -0.845 29.655 30.300 0.334 0.000 0.883 83 R HN 0.399 nan 8.270 nan 0.000 0.457 84 L N 0.849 122.178 121.223 0.177 0.000 1.994 84 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 84 L C -0.421 176.545 176.870 0.160 0.000 1.071 84 L CA 1.370 56.303 54.840 0.154 0.000 0.745 84 L CB -1.387 40.751 42.059 0.132 0.000 0.892 84 L HN 0.193 nan 8.230 nan 0.000 0.431 85 P HA -0.193 nan 4.420 nan 0.000 0.216 85 P C 1.606 179.022 177.300 0.192 0.000 1.153 85 P CA 1.223 64.437 63.100 0.190 0.000 0.848 85 P CB -0.065 31.784 31.700 0.249 0.000 0.787 86 F N -0.052 119.953 119.950 0.091 0.000 2.095 86 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 86 F C 2.143 177.903 175.800 -0.066 0.000 1.104 86 F CA 1.756 59.778 58.000 0.036 0.000 1.232 86 F CB -0.727 38.327 39.000 0.090 0.000 0.987 86 F HN -0.231 nan 8.300 nan 0.000 0.475 87 M N -0.108 119.483 119.600 -0.016 0.000 2.175 87 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 87 M C 2.310 178.547 176.300 -0.105 0.000 1.063 87 M CA 1.662 56.885 55.300 -0.129 0.000 1.119 87 M CB -0.454 32.173 32.600 0.046 0.000 1.377 87 M HN 0.086 nan 8.290 nan 0.000 0.415 88 K N 0.416 120.801 120.400 -0.025 0.000 2.097 88 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 88 K C 2.189 178.764 176.600 -0.042 0.000 1.050 88 K CA 1.088 57.372 56.287 -0.006 0.000 0.938 88 K CB 0.072 32.596 32.500 0.039 0.000 0.718 88 K HN -0.006 nan 8.250 nan 0.000 0.442 89 K N 1.093 121.447 120.400 -0.076 0.000 2.057 89 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 89 K C 1.845 178.361 176.600 -0.140 0.000 1.050 89 K CA 1.109 57.344 56.287 -0.087 0.000 0.935 89 K CB -0.098 32.357 32.500 -0.076 0.000 0.715 89 K HN 0.252 nan 8.250 nan 0.000 0.439 90 L N 0.717 121.773 121.223 -0.280 0.000 2.591 90 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 90 L C 0.480 177.284 176.870 -0.109 0.000 1.133 90 L CA 0.053 54.747 54.840 -0.243 0.000 0.880 90 L CB -0.549 41.214 42.059 -0.493 0.000 1.033 90 L HN 0.422 nan 8.230 nan 0.000 0.450 91 N N 1.909 120.558 118.700 -0.085 0.000 2.714 91 N HA -0.191 4.548 4.740 -0.000 0.000 0.253 91 N C -0.385 175.127 175.510 0.003 0.000 1.024 91 N CA 0.003 53.040 53.050 -0.022 0.000 0.726 91 N CB -0.682 37.806 38.487 0.002 0.000 0.908 91 N HN 0.491 nan 8.380 nan 0.000 0.542 92 I N -2.586 117.972 120.570 -0.020 0.000 2.530 92 I HA 0.415 4.585 4.170 -0.000 0.000 0.297 92 I C 1.048 177.202 176.117 0.062 0.000 1.011 92 I CA -1.058 60.261 61.300 0.033 0.000 1.107 92 I CB 1.848 39.849 38.000 0.001 0.000 1.285 92 I HN -0.151 nan 8.210 nan 0.000 0.436 93 E N 3.352 123.606 120.200 0.089 0.000 2.046 93 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 93 E C -0.134 176.534 176.600 0.114 0.000 0.982 93 E CA 1.384 57.839 56.400 0.091 0.000 0.800 93 E CB 0.225 29.975 29.700 0.084 0.000 0.756 93 E HN 0.723 nan 8.360 nan 0.000 0.449 94 E N -0.846 119.441 120.200 0.145 0.000 2.248 94 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 94 E C -1.193 175.559 176.600 0.253 0.000 0.877 94 E CA -0.498 55.997 56.400 0.159 0.000 0.759 94 E CB 2.300 32.070 29.700 0.116 0.000 1.182 94 E HN -0.106 nan 8.360 nan 0.000 0.418 95 F N 0.906 120.862 119.950 0.009 0.000 2.744 95 F HA 0.341 4.868 4.527 -0.000 0.000 0.311 95 F C -1.770 173.948 175.800 -0.137 0.000 1.144 95 F CA -0.320 57.645 58.000 -0.057 0.000 0.938 95 F CB 1.738 40.704 39.000 -0.056 0.000 1.292 95 F HN 0.377 nan 8.300 nan 0.000 0.444 96 E N 3.332 122.686 120.200 -1.410 0.000 2.321 96 E HA 0.325 4.675 4.350 -0.000 0.000 0.278 96 E C -1.754 173.967 176.600 -1.465 0.000 0.902 96 E CA -0.708 55.092 56.400 -1.000 0.000 0.758 96 E CB 2.542 31.936 29.700 -0.511 0.000 1.213 96 E HN 0.411 nan 8.360 nan 0.000 0.426 97 F N 1.005 120.554 119.950 -0.669 0.000 2.375 97 F HA 0.138 4.665 4.527 -0.000 0.000 0.333 97 F C 1.288 176.837 175.800 -0.419 0.000 1.104 97 F CA -0.368 57.350 58.000 -0.469 0.000 1.149 97 F CB 1.439 40.309 39.000 -0.217 0.000 1.190 97 F HN 0.239 nan 8.300 nan 0.000 0.533 98 S N 2.325 117.939 115.700 -0.143 0.000 2.507 98 S HA -0.017 4.452 4.470 -0.000 0.000 0.299 98 S C 0.801 175.361 174.600 -0.066 0.000 1.214 98 S CA -0.548 57.592 58.200 -0.101 0.000 1.137 98 S CB 0.306 63.523 63.200 0.029 0.000 1.009 98 S HN 0.669 nan 8.310 nan 0.000 0.512 99 Q N 3.269 122.921 119.800 -0.248 0.000 2.230 99 Q HA -0.045 4.294 4.340 -0.000 0.000 0.202 99 Q C 2.335 178.289 176.000 -0.076 0.000 0.963 99 Q CA 1.524 57.102 55.803 -0.375 0.000 0.866 99 Q CB -0.142 27.958 28.738 -1.064 0.000 0.931 99 Q HN 0.926 nan 8.270 nan 0.000 0.452 100 S N -0.943 114.786 115.700 0.047 0.000 2.428 100 S HA -0.155 4.315 4.470 -0.000 0.000 0.230 100 S C 1.785 176.656 174.600 0.452 0.000 1.014 100 S CA 0.462 58.803 58.200 0.235 0.000 0.957 100 S CB -0.475 62.786 63.200 0.101 0.000 0.784 100 S HN 0.472 nan 8.310 nan 0.000 0.499 101 Y N 2.620 123.097 120.300 0.294 0.000 2.114 101 Y HA 0.028 4.578 4.550 -0.000 0.000 0.284 101 Y C 2.006 177.950 175.900 0.072 0.000 1.143 101 Y CA 1.459 59.618 58.100 0.098 0.000 1.135 101 Y CB -0.494 37.959 38.460 -0.012 0.000 0.980 101 Y HN 0.198 nan 8.280 nan 0.000 0.499 102 L N -1.321 119.919 121.223 0.028 0.000 2.093 102 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 102 L C 2.361 179.191 176.870 -0.066 0.000 1.085 102 L CA 1.425 56.214 54.840 -0.086 0.000 0.755 102 L CB -0.858 41.126 42.059 -0.125 0.000 0.904 102 L HN 0.273 nan 8.230 nan 0.000 0.435 103 F N 0.716 120.594 119.950 -0.119 0.000 2.126 103 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 103 F C 2.361 178.110 175.800 -0.085 0.000 1.096 103 F CA 1.422 59.380 58.000 -0.071 0.000 1.255 103 F CB -0.483 38.512 39.000 -0.009 0.000 0.997 103 F HN -0.022 nan 8.300 nan 0.000 0.479 104 F N -0.399 119.361 119.950 -0.316 0.000 2.046 104 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 104 F C 2.029 177.396 175.800 -0.722 0.000 1.123 104 F CA 2.208 59.859 58.000 -0.583 0.000 1.199 104 F CB -0.999 37.598 39.000 -0.672 0.000 0.972 104 F HN 0.020 nan 8.300 nan 0.000 0.474 105 W N 1.021 122.115 121.300 -0.343 0.000 2.358 105 W HA -0.230 4.430 4.660 -0.000 0.000 0.303 105 W C 2.659 178.905 176.519 -0.457 0.000 1.208 105 W CA 1.198 58.203 57.345 -0.568 0.000 1.274 105 W CB -0.639 28.234 29.460 -0.979 0.000 1.138 105 W HN 0.157 nan 8.180 nan 0.000 0.515 106 D N 0.967 121.294 120.400 -0.122 0.000 2.149 106 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 106 D C 1.911 178.117 176.300 -0.156 0.000 0.990 106 D CA 1.417 55.391 54.000 -0.043 0.000 0.839 106 D CB 0.005 40.859 40.800 0.090 0.000 0.948 106 D HN 0.036 nan 8.370 nan 0.000 0.460 107 K N 0.643 120.786 120.400 -0.428 0.000 2.025 107 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 107 K C 2.274 178.638 176.600 -0.394 0.000 1.049 107 K CA 1.749 57.745 56.287 -0.485 0.000 0.933 107 K CB -0.577 31.457 32.500 -0.776 0.000 0.714 107 K HN 0.200 nan 8.250 nan 0.000 0.438 108 V N -1.206 118.375 119.914 -0.556 0.000 2.379 108 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 108 V C 1.927 177.995 176.094 -0.043 0.000 1.044 108 V CA 1.444 63.467 62.300 -0.462 0.000 1.036 108 V CB -0.545 30.721 31.823 -0.928 0.000 0.664 108 V HN 0.160 nan 8.190 nan 0.000 0.453 109 E N 0.980 121.210 120.200 0.050 0.000 2.051 109 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 109 E C 2.372 179.124 176.600 0.253 0.000 0.991 109 E CA 1.823 58.354 56.400 0.218 0.000 0.799 109 E CB -0.369 29.459 29.700 0.213 0.000 0.748 109 E HN 0.678 nan 8.360 nan 0.000 0.449 110 R N 0.408 121.008 120.500 0.166 0.000 2.120 110 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 110 R C 2.348 178.874 176.300 0.377 0.000 1.123 110 R CA 1.429 57.687 56.100 0.263 0.000 0.975 110 R CB -0.269 30.136 30.300 0.175 0.000 0.866 110 R HN 0.155 nan 8.270 nan 0.000 0.446 111 C N -0.155 119.272 119.300 0.211 0.000 2.446 111 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 111 C C 2.380 177.547 174.990 0.296 0.000 1.275 111 C CA 0.423 59.564 59.018 0.206 0.000 1.727 111 C CB -1.131 26.669 27.740 0.100 0.000 2.010 111 C HN 0.582 nan 8.230 nan 0.000 0.486 112 Y N 0.858 121.261 120.300 0.172 0.000 2.128 112 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 112 Y C 2.216 178.196 175.900 0.135 0.000 1.154 112 Y CA 1.781 59.975 58.100 0.157 0.000 1.149 112 Y CB -1.066 37.499 38.460 0.175 0.000 0.976 112 Y HN 0.387 nan 8.280 nan 0.000 0.505 113 F N -0.382 119.581 119.950 0.022 0.000 2.120 113 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 113 F C 1.874 177.510 175.800 -0.273 0.000 1.095 113 F CA 1.861 59.771 58.000 -0.150 0.000 1.249 113 F CB -0.982 37.979 39.000 -0.064 0.000 0.995 113 F HN 0.047 nan 8.300 nan 0.000 0.480 114 F N 0.273 120.021 119.950 -0.337 0.000 2.234 114 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 114 F C 2.147 177.299 175.800 -1.079 0.000 1.087 114 F CA 1.119 58.672 58.000 -0.744 0.000 1.340 114 F CB -0.603 38.074 39.000 -0.539 0.000 1.031 114 F HN -0.043 nan 8.300 nan 0.000 0.500 115 L N -0.669 120.312 121.223 -0.403 0.000 2.083 115 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 115 L C 2.624 179.323 176.870 -0.285 0.000 1.083 115 L CA 1.589 56.310 54.840 -0.198 0.000 0.752 115 L CB -0.934 41.133 42.059 0.013 0.000 0.899 115 L HN 0.232 nan 8.230 nan 0.000 0.433 116 S N -0.014 115.408 115.700 -0.465 0.000 2.406 116 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 116 S C 2.111 176.469 174.600 -0.402 0.000 1.020 116 S CA 0.676 58.628 58.200 -0.413 0.000 0.965 116 S CB -0.128 62.780 63.200 -0.487 0.000 0.798 116 S HN 0.319 nan 8.310 nan 0.000 0.488 117 A N 0.856 123.282 122.820 -0.657 0.000 1.968 117 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 117 A C 1.804 179.219 177.584 -0.280 0.000 1.169 117 A CA 0.988 52.684 52.037 -0.568 0.000 0.638 117 A CB -0.878 17.550 19.000 -0.953 0.000 0.812 117 A HN 0.528 nan 8.150 nan 0.000 0.446 118 F N -0.024 119.817 119.950 -0.182 0.000 2.146 118 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 118 F C 2.482 178.238 175.800 -0.075 0.000 1.096 118 F CA 0.778 58.723 58.000 -0.092 0.000 1.275 118 F CB -1.164 37.825 39.000 -0.019 0.000 1.008 118 F HN 0.024 nan 8.300 nan 0.000 0.480 119 V N 0.061 120.032 119.914 0.096 0.000 2.261 119 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 119 V C 2.384 178.492 176.094 0.023 0.000 1.047 119 V CA 2.165 64.491 62.300 0.044 0.000 1.015 119 V CB -0.564 31.257 31.823 -0.003 0.000 0.642 119 V HN 0.323 nan 8.190 nan 0.000 0.446 120 D N 0.530 120.926 120.400 -0.007 0.000 2.108 120 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 120 D C 2.248 178.581 176.300 0.055 0.000 0.995 120 D CA 2.712 56.729 54.000 0.028 0.000 0.834 120 D CB -0.152 40.689 40.800 0.068 0.000 0.967 120 D HN 0.582 nan 8.370 nan 0.000 0.446 121 T N -0.721 113.854 114.554 0.035 0.000 2.822 121 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 121 T C 2.035 176.765 174.700 0.049 0.000 1.064 121 T CA 1.948 64.068 62.100 0.033 0.000 1.131 121 T CB -0.478 68.366 68.868 -0.040 0.000 0.858 121 T HN 0.212 nan 8.240 nan 0.000 0.483 122 A N 1.807 124.659 122.820 0.052 0.000 1.855 122 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 122 A C 2.504 180.116 177.584 0.047 0.000 1.191 122 A CA 1.532 53.601 52.037 0.054 0.000 0.613 122 A CB -0.820 18.217 19.000 0.060 0.000 0.829 122 A HN 0.642 nan 8.150 nan 0.000 0.442 123 Q N -0.607 119.216 119.800 0.039 0.000 2.135 123 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 123 Q C 1.877 177.894 176.000 0.029 0.000 0.981 123 Q CA 1.373 57.192 55.803 0.027 0.000 0.856 123 Q CB -0.190 28.560 28.738 0.020 0.000 0.902 123 Q HN 0.558 nan 8.270 nan 0.000 0.425 124 R N 0.935 121.461 120.500 0.043 0.000 2.346 124 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 124 R C -0.188 176.140 176.300 0.045 0.000 1.015 124 R CA 0.148 56.276 56.100 0.048 0.000 1.058 124 R CB -0.008 30.335 30.300 0.072 0.000 0.921 124 R HN 0.129 nan 8.270 nan 0.000 0.475 125 K N 1.471 121.896 120.400 0.042 0.000 3.278 125 K HA -0.164 4.156 4.320 -0.000 0.000 0.270 125 K C -0.837 175.792 176.600 0.048 0.000 0.955 125 K CA 0.645 56.957 56.287 0.043 0.000 0.723 125 K CB -0.734 31.785 32.500 0.032 0.000 1.382 125 K HN 0.208 nan 8.250 nan 0.000 0.461 126 E N 1.542 121.773 120.200 0.052 0.000 2.259 126 E HA 0.131 4.481 4.350 -0.000 0.000 0.281 126 E C -1.978 174.648 176.600 0.043 0.000 1.037 126 E CA -1.966 54.467 56.400 0.055 0.000 0.854 126 E CB 0.709 30.447 29.700 0.062 0.000 1.051 126 E HN 0.165 nan 8.360 nan 0.000 0.409 127 P HA -0.032 nan 4.420 nan 0.000 0.268 127 P C 0.576 177.884 177.300 0.013 0.000 1.204 127 P CA 0.163 63.277 63.100 0.023 0.000 0.768 127 P CB 0.712 32.422 31.700 0.017 0.000 0.842 128 E N 2.511 122.710 120.200 -0.003 0.000 2.118 128 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 128 E C 0.548 177.136 176.600 -0.020 0.000 0.992 128 E CA 1.440 57.827 56.400 -0.022 0.000 0.804 128 E CB -0.489 29.184 29.700 -0.044 0.000 0.741 128 E HN 0.492 nan 8.360 nan 0.000 0.458 129 D N 1.144 121.533 120.400 -0.018 0.000 2.342 129 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 129 D C 0.683 176.972 176.300 -0.017 0.000 1.101 129 D CA 0.032 54.019 54.000 -0.021 0.000 0.837 129 D CB -0.056 40.729 40.800 -0.025 0.000 0.938 129 D HN 0.165 nan 8.370 nan 0.000 0.508 130 G N 0.487 109.285 108.800 -0.004 0.000 2.537 130 G HA2 0.122 4.082 3.960 -0.000 0.000 0.273 130 G HA3 0.122 4.082 3.960 -0.000 0.000 0.273 130 G C 0.776 175.670 174.900 -0.011 0.000 1.189 130 G CA -0.722 44.376 45.100 -0.004 0.000 0.881 130 G HN 0.082 nan 8.290 nan 0.000 0.535 131 R N 0.006 120.467 120.500 -0.065 0.000 2.096 131 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 131 R C 2.401 178.703 176.300 0.003 0.000 1.139 131 R CA 1.645 57.645 56.100 -0.168 0.000 0.952 131 R CB -0.324 29.693 30.300 -0.472 0.000 0.854 131 R HN 0.436 nan 8.270 nan 0.000 0.436 132 L N 0.377 121.708 121.223 0.180 0.000 1.994 132 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 132 L C 2.132 179.167 176.870 0.274 0.000 1.071 132 L CA 1.631 56.692 54.840 0.368 0.000 0.745 132 L CB -0.575 41.679 42.059 0.327 0.000 0.892 132 L HN 0.011 nan 8.230 nan 0.000 0.431 133 V N -0.240 119.767 119.914 0.155 0.000 2.407 133 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 133 V C 2.706 178.877 176.094 0.128 0.000 1.055 133 V CA 1.582 63.956 62.300 0.122 0.000 1.049 133 V CB -0.764 31.093 31.823 0.056 0.000 0.662 133 V HN 0.529 nan 8.190 nan 0.000 0.455 134 Q N -0.904 118.959 119.800 0.104 0.000 2.124 134 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 134 Q C 2.113 178.192 176.000 0.132 0.000 0.977 134 Q CA 1.884 57.731 55.803 0.074 0.000 0.850 134 Q CB -0.504 28.255 28.738 0.035 0.000 0.901 134 Q HN 0.698 nan 8.270 nan 0.000 0.429 135 F N 0.985 120.987 119.950 0.087 0.000 2.113 135 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 135 F C 1.947 177.865 175.800 0.196 0.000 1.103 135 F CA 1.025 59.115 58.000 0.150 0.000 1.248 135 F CB -0.217 38.939 39.000 0.261 0.000 0.999 135 F HN -0.030 nan 8.300 nan 0.000 0.475 136 L N -0.046 121.332 121.223 0.258 0.000 2.191 136 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 136 L C 2.103 179.106 176.870 0.221 0.000 1.103 136 L CA 0.884 55.900 54.840 0.293 0.000 0.769 136 L CB -0.604 41.679 42.059 0.374 0.000 0.908 136 L HN 0.260 nan 8.230 nan 0.000 0.438 137 L N -1.197 120.092 121.223 0.111 0.000 2.509 137 L HA -0.037 4.303 4.340 -0.000 0.000 0.222 137 L C 2.378 179.206 176.870 -0.070 0.000 1.123 137 L CA 0.103 54.958 54.840 0.026 0.000 0.856 137 L CB -0.113 41.929 42.059 -0.029 0.000 0.985 137 L HN 0.327 nan 8.230 nan 0.000 0.456 138 M N 0.457 119.984 119.600 -0.121 0.000 2.080 138 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 138 M C 0.567 176.773 176.300 -0.157 0.000 1.068 138 M CA 1.881 57.095 55.300 -0.144 0.000 1.109 138 M CB 0.194 32.676 32.600 -0.197 0.000 1.342 138 M HN 0.271 nan 8.290 nan 0.000 0.405 139 N N -1.063 117.506 118.700 -0.218 0.000 2.658 139 N HA 0.163 4.903 4.740 -0.000 0.000 0.238 139 N C -2.323 173.006 175.510 -0.301 0.000 1.495 139 N CA -0.845 52.084 53.050 -0.201 0.000 0.883 139 N CB 0.360 38.761 38.487 -0.144 0.000 1.463 139 N HN 0.060 nan 8.380 nan 0.000 0.531 140 P HA -0.139 nan 4.420 nan 0.000 0.216 140 P C 0.742 177.644 177.300 -0.664 0.000 1.150 140 P CA 1.093 63.590 63.100 -1.006 0.000 0.843 140 P CB 0.178 31.267 31.700 -1.018 0.000 0.787 141 A N -0.713 121.900 122.820 -0.344 0.000 2.291 141 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 141 A C 0.872 178.400 177.584 -0.094 0.000 1.262 141 A CA -0.286 51.635 52.037 -0.195 0.000 0.867 141 A CB -1.670 17.250 19.000 -0.134 0.000 0.888 141 A HN 0.180 nan 8.150 nan 0.000 0.487 142 N N 0.654 119.291 118.700 -0.105 0.000 2.357 142 N HA -0.039 4.701 4.740 -0.000 0.000 0.257 142 N C 0.293 175.852 175.510 0.082 0.000 1.250 142 N CA 0.378 53.418 53.050 -0.016 0.000 0.862 142 N CB 0.511 38.974 38.487 -0.041 0.000 1.066 142 N HN 0.213 nan 8.380 nan 0.000 0.468 143 D N 1.850 122.355 120.400 0.175 0.000 2.144 143 D HA 0.022 4.661 4.640 -0.000 0.000 0.200 143 D C 0.736 177.285 176.300 0.415 0.000 0.978 143 D CA 0.838 55.064 54.000 0.377 0.000 0.833 143 D CB -0.742 40.282 40.800 0.373 0.000 0.961 143 D HN 0.665 nan 8.370 nan 0.000 0.470 144 G N -0.600 108.287 108.800 0.145 0.000 2.559 144 G HA2 0.409 4.369 3.960 -0.000 0.000 0.235 144 G HA3 0.409 4.369 3.960 -0.000 0.000 0.235 144 G C 0.365 174.796 174.900 -0.783 0.000 1.266 144 G CA 0.357 45.352 45.100 -0.174 0.000 0.847 144 G HN 0.319 nan 8.290 nan 0.000 0.583 145 G N -0.415 107.334 108.800 -1.752 0.000 2.721 145 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 145 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 145 G C -1.370 173.052 174.900 -0.798 0.000 1.383 145 G CA -0.478 43.460 45.100 -1.936 0.000 0.788 145 G HN 0.607 nan 8.290 nan 0.000 0.500 146 Q N -0.856 118.718 119.800 -0.376 0.000 2.458 146 Q HA 0.236 4.576 4.340 -0.000 0.000 0.282 146 Q C 0.581 176.690 176.000 0.182 0.000 1.106 146 Q CA -1.003 54.876 55.803 0.127 0.000 0.814 146 Q CB 2.180 30.994 28.738 0.127 0.000 1.425 146 Q HN 0.808 nan 8.270 nan 0.000 0.437 147 W N 2.160 123.432 121.300 -0.046 0.000 2.317 147 W HA -0.235 4.425 4.660 -0.000 0.000 0.318 147 W C 0.491 176.947 176.519 -0.106 0.000 1.227 147 W CA 2.251 59.416 57.345 -0.300 0.000 1.269 147 W CB 0.105 29.300 29.460 -0.441 0.000 1.155 147 W HN 0.672 nan 8.180 nan 0.000 0.484 148 D N 0.243 120.602 120.400 -0.068 0.000 2.182 148 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 148 D C 2.191 178.377 176.300 -0.189 0.000 0.986 148 D CA 1.874 55.786 54.000 -0.145 0.000 0.847 148 D CB -0.593 40.184 40.800 -0.038 0.000 0.942 148 D HN 0.329 nan 8.370 nan 0.000 0.467 149 M N -0.082 119.452 119.600 -0.109 0.000 2.175 149 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 149 M C 2.280 178.596 176.300 0.026 0.000 1.063 149 M CA 0.847 56.134 55.300 -0.022 0.000 1.119 149 M CB -0.095 32.510 32.600 0.008 0.000 1.377 149 M HN -0.012 nan 8.290 nan 0.000 0.415 150 L N -0.725 120.465 121.223 -0.054 0.000 2.017 150 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 150 L C 2.432 179.074 176.870 -0.380 0.000 1.073 150 L CA 0.901 55.598 54.840 -0.238 0.000 0.745 150 L CB -0.750 40.997 42.059 -0.520 0.000 0.894 150 L HN 0.098 nan 8.230 nan 0.000 0.432 151 V N 0.140 119.733 119.914 -0.535 0.000 2.282 151 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 151 V C 2.296 178.262 176.094 -0.213 0.000 1.057 151 V CA 1.995 64.061 62.300 -0.391 0.000 1.032 151 V CB -0.799 30.822 31.823 -0.336 0.000 0.645 151 V HN 0.495 nan 8.190 nan 0.000 0.447 152 N N 0.250 118.857 118.700 -0.156 0.000 2.036 152 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 152 N C 1.749 177.230 175.510 -0.047 0.000 1.037 152 N CA 1.756 54.755 53.050 -0.084 0.000 0.855 152 N CB -0.367 38.087 38.487 -0.054 0.000 1.033 152 N HN 0.327 nan 8.380 nan 0.000 0.423 153 I N 0.818 121.376 120.570 -0.020 0.000 2.202 153 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 153 I C 2.340 178.461 176.117 0.006 0.000 1.091 153 I CA 0.745 62.085 61.300 0.068 0.000 1.368 153 I CB -1.254 36.766 38.000 0.033 0.000 1.058 153 I HN -0.104 nan 8.210 nan 0.000 0.410 154 V N 0.949 120.767 119.914 -0.159 0.000 2.295 154 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 154 V C 2.524 178.420 176.094 -0.330 0.000 1.049 154 V CA 1.591 63.702 62.300 -0.315 0.000 1.024 154 V CB -0.683 30.831 31.823 -0.516 0.000 0.648 154 V HN 0.359 nan 8.190 nan 0.000 0.447 155 E N 0.129 120.203 120.200 -0.211 0.000 2.204 155 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 155 E C 2.149 178.705 176.600 -0.073 0.000 0.990 155 E CA 1.271 57.638 56.400 -0.056 0.000 0.821 155 E CB -0.129 29.555 29.700 -0.026 0.000 0.750 155 E HN 0.649 nan 8.360 nan 0.000 0.477 156 K N -0.716 119.583 120.400 -0.168 0.000 2.242 156 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 156 K C 0.999 177.252 176.600 -0.578 0.000 1.050 156 K CA 0.520 56.579 56.287 -0.380 0.000 0.981 156 K CB 0.247 32.439 32.500 -0.513 0.000 0.795 156 K HN 0.050 nan 8.250 nan 0.000 0.477 157 Y N -0.368 119.814 120.300 -0.197 0.000 2.453 157 Y HA 0.288 4.838 4.550 -0.000 0.000 0.247 157 Y C 0.989 176.940 175.900 0.085 0.000 1.124 157 Y CA 0.024 58.017 58.100 -0.180 0.000 1.243 157 Y CB 1.292 39.444 38.460 -0.513 0.000 1.213 157 Y HN 0.270 nan 8.280 nan 0.000 0.523 158 G N 1.080 109.957 108.800 0.128 0.000 2.562 158 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.250 158 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.250 158 G C -0.414 174.557 174.900 0.118 0.000 1.269 158 G CA -0.067 45.099 45.100 0.110 0.000 0.919 158 G HN 0.701 nan 8.290 nan 0.000 0.574 159 V N -2.429 117.566 119.914 0.134 0.000 3.156 159 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 159 V C 0.028 176.080 176.094 -0.071 0.000 1.234 159 V CA -0.322 61.984 62.300 0.010 0.000 1.065 159 V CB 1.932 33.617 31.823 -0.231 0.000 1.088 159 V HN 2.094 nan 8.190 nan 0.000 0.451 160 I N 0.047 120.482 120.570 -0.225 0.000 2.785 160 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 160 I C -3.033 172.799 176.117 -0.476 0.000 1.446 160 I CA -2.015 58.901 61.300 -0.640 0.000 1.028 160 I CB 3.029 40.335 38.000 -1.156 0.000 1.349 160 I HN 0.574 nan 8.210 nan 0.000 0.438 161 P HA 0.073 nan 4.420 nan 0.000 0.266 161 P C -0.146 176.808 177.300 -0.577 0.000 1.195 161 P CA 0.054 62.722 63.100 -0.720 0.000 0.768 161 P CB 0.616 31.655 31.700 -1.103 0.000 0.838 162 K N 3.516 123.564 120.400 -0.586 0.000 2.103 162 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 162 K C 1.082 177.531 176.600 -0.252 0.000 1.048 162 K CA 1.468 57.534 56.287 -0.368 0.000 0.930 162 K CB -0.055 32.214 32.500 -0.385 0.000 0.716 162 K HN 0.303 nan 8.250 nan 0.000 0.444 163 K N -0.246 120.019 120.400 -0.225 0.000 2.574 163 K HA -0.069 4.251 4.320 -0.000 0.000 0.193 163 K C 1.237 177.808 176.600 -0.050 0.000 1.035 163 K CA 0.533 56.774 56.287 -0.076 0.000 0.982 163 K CB 0.058 32.594 32.500 0.060 0.000 0.795 163 K HN 0.264 nan 8.250 nan 0.000 0.491 164 C N -0.507 118.706 119.300 -0.146 0.000 3.183 164 C HA 0.271 4.731 4.460 -0.000 0.000 0.285 164 C C 0.148 175.126 174.990 -0.020 0.000 1.313 164 C CA -0.520 58.426 59.018 -0.120 0.000 1.711 164 C CB -0.655 26.877 27.740 -0.347 0.000 2.135 164 C HN 0.384 nan 8.230 nan 0.000 0.651 165 F N 2.791 122.611 119.950 -0.217 0.000 3.596 165 F HA 0.311 4.838 4.527 -0.000 0.000 0.407 165 F C -2.560 173.168 175.800 -0.120 0.000 1.168 165 F CA -1.238 56.673 58.000 -0.149 0.000 1.405 165 F CB 1.169 40.081 39.000 -0.146 0.000 2.272 165 F HN -0.079 nan 8.300 nan 0.000 0.758 166 P HA 0.105 nan 4.420 nan 0.000 0.275 166 P C -0.384 176.692 177.300 -0.374 0.000 1.266 166 P CA -0.051 62.864 63.100 -0.308 0.000 0.793 166 P CB 0.984 32.556 31.700 -0.215 0.000 1.074 167 E N -0.304 119.765 120.200 -0.219 0.000 2.409 167 E HA 0.210 4.560 4.350 -0.000 0.000 0.257 167 E C 0.406 176.904 176.600 -0.170 0.000 1.150 167 E CA 0.246 56.544 56.400 -0.169 0.000 0.942 167 E CB 0.374 30.013 29.700 -0.102 0.000 0.979 167 E HN 0.523 nan 8.360 nan 0.000 0.447 168 S N -0.300 115.330 115.700 -0.116 0.000 2.671 168 S HA 0.225 4.695 4.470 -0.000 0.000 0.299 168 S C 0.709 175.307 174.600 -0.003 0.000 1.116 168 S CA -0.763 57.405 58.200 -0.054 0.000 0.912 168 S CB 0.632 63.814 63.200 -0.031 0.000 1.130 168 S HN 0.601 nan 8.310 nan 0.000 0.501 169 Y N 1.518 121.784 120.300 -0.056 0.000 2.114 169 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 169 Y C 2.602 178.475 175.900 -0.045 0.000 1.165 169 Y CA 2.719 60.790 58.100 -0.047 0.000 1.148 169 Y CB -0.857 37.581 38.460 -0.036 0.000 0.972 169 Y HN 0.793 nan 8.280 nan 0.000 0.504 170 T N -0.862 113.800 114.554 0.180 0.000 2.746 170 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 170 T C 1.855 176.543 174.700 -0.020 0.000 1.039 170 T CA 2.194 64.361 62.100 0.111 0.000 1.142 170 T CB -0.711 68.245 68.868 0.148 0.000 0.866 170 T HN 0.674 nan 8.240 nan 0.000 0.444 171 T N 0.534 115.055 114.554 -0.055 0.000 2.977 171 T HA -0.046 4.304 4.350 -0.000 0.000 0.271 171 T C 1.497 176.042 174.700 -0.257 0.000 1.105 171 T CA 1.082 63.049 62.100 -0.221 0.000 1.116 171 T CB -0.255 68.518 68.868 -0.158 0.000 0.878 171 T HN 0.472 nan 8.240 nan 0.000 0.509 172 E N 0.727 120.799 120.200 -0.214 0.000 2.481 172 E HA 0.465 4.815 4.350 -0.000 0.000 0.198 172 E C 0.451 176.891 176.600 -0.266 0.000 1.027 172 E CA 0.085 56.340 56.400 -0.241 0.000 0.900 172 E CB 0.602 30.155 29.700 -0.246 0.000 0.993 172 E HN 0.580 nan 8.360 nan 0.000 0.482 173 A N 1.090 123.769 122.820 -0.235 0.000 3.124 173 A HA 0.134 4.454 4.320 -0.000 0.000 0.295 173 A C 0.684 178.231 177.584 -0.061 0.000 1.199 173 A CA -0.514 51.419 52.037 -0.173 0.000 0.845 173 A CB -0.371 18.484 19.000 -0.242 0.000 1.381 173 A HN 0.113 nan 8.150 nan 0.000 0.537 174 T N -1.479 113.040 114.554 -0.057 0.000 3.055 174 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 174 T C 1.754 176.481 174.700 0.045 0.000 1.111 174 T CA 1.025 63.139 62.100 0.024 0.000 1.118 174 T CB -0.314 68.584 68.868 0.050 0.000 0.909 174 T HN 0.592 nan 8.240 nan 0.000 0.501 175 R N 1.207 121.715 120.500 0.013 0.000 2.133 175 R HA -0.217 4.123 4.340 -0.000 0.000 0.245 175 R C 2.455 178.766 176.300 0.018 0.000 1.137 175 R CA 1.702 57.809 56.100 0.011 0.000 0.947 175 R CB -0.192 30.105 30.300 -0.006 0.000 0.865 175 R HN 0.240 nan 8.270 nan 0.000 0.437 176 R N 0.487 121.004 120.500 0.028 0.000 2.083 176 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 176 R C 2.248 178.558 176.300 0.018 0.000 1.137 176 R CA 1.896 58.008 56.100 0.021 0.000 0.951 176 R CB -1.014 29.305 30.300 0.032 0.000 0.851 176 R HN 0.474 nan 8.270 nan 0.000 0.434 177 M N 1.138 120.762 119.600 0.039 0.000 2.080 177 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 177 M C 1.250 177.558 176.300 0.013 0.000 1.068 177 M CA 1.788 57.107 55.300 0.032 0.000 1.109 177 M CB -0.169 32.471 32.600 0.066 0.000 1.342 177 M HN 0.004 nan 8.290 nan 0.000 0.405 178 N N 1.130 119.846 118.700 0.027 0.000 2.223 178 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 178 N C 1.161 176.661 175.510 -0.018 0.000 1.016 178 N CA 1.518 54.570 53.050 0.004 0.000 0.863 178 N CB -0.631 37.870 38.487 0.024 0.000 0.983 178 N HN 0.467 nan 8.380 nan 0.000 0.429 179 D N 0.673 121.066 120.400 -0.012 0.000 2.117 179 D HA -0.008 4.631 4.640 -0.000 0.000 0.198 179 D C 2.100 178.392 176.300 -0.012 0.000 0.982 179 D CA 0.450 54.440 54.000 -0.015 0.000 0.828 179 D CB -0.109 40.680 40.800 -0.019 0.000 0.967 179 D HN 0.288 nan 8.370 nan 0.000 0.464 180 I N 0.464 121.020 120.570 -0.023 0.000 2.252 180 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 180 I C 2.355 178.457 176.117 -0.024 0.000 1.102 180 I CA 0.634 61.917 61.300 -0.029 0.000 1.385 180 I CB -0.111 37.867 38.000 -0.037 0.000 1.064 180 I HN -0.029 nan 8.210 nan 0.000 0.414 181 L N 0.306 121.503 121.223 -0.044 0.000 2.027 181 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 181 L C 2.294 179.106 176.870 -0.096 0.000 1.074 181 L CA 1.212 56.007 54.840 -0.075 0.000 0.745 181 L CB -0.770 41.240 42.059 -0.083 0.000 0.898 181 L HN 0.278 nan 8.230 nan 0.000 0.433 182 N N -0.664 117.990 118.700 -0.077 0.000 2.149 182 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 182 N C 1.767 177.217 175.510 -0.100 0.000 1.019 182 N CA 1.304 54.297 53.050 -0.094 0.000 0.857 182 N CB -0.354 38.086 38.487 -0.079 0.000 0.997 182 N HN 0.423 nan 8.380 nan 0.000 0.426 183 H N 1.189 120.169 119.070 -0.150 0.000 2.270 183 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 183 H C 1.686 176.862 175.328 -0.253 0.000 1.077 183 H CA 1.766 57.716 56.048 -0.163 0.000 1.294 183 H CB 0.207 29.890 29.762 -0.132 0.000 1.371 183 H HN -0.092 nan 8.280 nan 0.000 0.491 184 K N -0.027 120.232 120.400 -0.234 0.000 2.063 184 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 184 K C 2.219 178.247 176.600 -0.954 0.000 1.048 184 K CA 1.210 57.104 56.287 -0.655 0.000 0.928 184 K CB -0.328 31.789 32.500 -0.638 0.000 0.713 184 K HN 0.421 nan 8.250 nan 0.000 0.442 185 M N 0.526 119.845 119.600 -0.469 0.000 2.108 185 M HA -0.139 4.340 4.480 -0.000 0.000 0.261 185 M C 2.106 178.333 176.300 -0.122 0.000 1.066 185 M CA 1.540 56.773 55.300 -0.112 0.000 1.107 185 M CB -0.919 31.717 32.600 0.061 0.000 1.356 185 M HN 0.115 nan 8.290 nan 0.000 0.406 186 R N -0.129 120.217 120.500 -0.257 0.000 2.081 186 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 186 R C 2.213 178.319 176.300 -0.324 0.000 1.131 186 R CA 1.517 57.427 56.100 -0.316 0.000 0.960 186 R CB -0.368 29.756 30.300 -0.295 0.000 0.856 186 R HN 0.516 nan 8.270 nan 0.000 0.436 187 E N 0.596 120.580 120.200 -0.360 0.000 2.077 187 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 187 E C 1.656 178.263 176.600 0.012 0.000 0.989 187 E CA 1.183 57.448 56.400 -0.224 0.000 0.800 187 E CB -0.106 29.441 29.700 -0.254 0.000 0.746 187 E HN 0.392 nan 8.360 nan 0.000 0.452 188 F N 0.174 120.075 119.950 -0.083 0.000 2.216 188 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 188 F C 2.905 178.654 175.800 -0.086 0.000 1.085 188 F CA 0.215 58.209 58.000 -0.009 0.000 1.326 188 F CB -0.240 38.831 39.000 0.120 0.000 1.027 188 F HN 0.329 nan 8.300 nan 0.000 0.497 189 C N 1.142 120.325 119.300 -0.196 0.000 2.462 189 C HA -0.140 4.320 4.460 -0.000 0.000 0.278 189 C C 2.652 177.484 174.990 -0.262 0.000 1.253 189 C CA 0.763 59.402 59.018 -0.632 0.000 1.713 189 C CB -1.129 25.801 27.740 -1.351 0.000 2.049 189 C HN 0.417 nan 8.230 nan 0.000 0.477 190 I N 0.680 121.128 120.570 -0.203 0.000 2.087 190 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 190 I C 2.886 178.971 176.117 -0.053 0.000 1.054 190 I CA 2.343 63.571 61.300 -0.120 0.000 1.311 190 I CB -0.702 37.237 38.000 -0.101 0.000 1.024 190 I HN 0.395 nan 8.210 nan 0.000 0.402 191 R N 1.055 121.553 120.500 -0.003 0.000 2.096 191 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 191 R C 2.275 178.590 176.300 0.026 0.000 1.127 191 R CA 1.285 57.399 56.100 0.024 0.000 0.968 191 R CB -0.117 30.221 30.300 0.064 0.000 0.861 191 R HN 0.346 nan 8.270 nan 0.000 0.440 192 L N -0.218 121.030 121.223 0.042 0.000 2.109 192 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 192 L C 2.574 179.473 176.870 0.048 0.000 1.086 192 L CA 1.123 55.998 54.840 0.059 0.000 0.760 192 L CB -0.285 41.849 42.059 0.126 0.000 0.910 192 L HN 0.189 nan 8.230 nan 0.000 0.437 193 R N -0.071 120.443 120.500 0.024 0.000 2.096 193 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 193 R C 1.953 178.283 176.300 0.049 0.000 1.127 193 R CA 1.234 57.351 56.100 0.029 0.000 0.968 193 R CB -0.278 30.014 30.300 -0.013 0.000 0.861 193 R HN 0.386 nan 8.270 nan 0.000 0.440 194 N N 0.569 119.281 118.700 0.020 0.000 2.331 194 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 194 N C 1.739 177.288 175.510 0.064 0.000 1.019 194 N CA 0.841 53.905 53.050 0.024 0.000 0.881 194 N CB -0.013 38.466 38.487 -0.013 0.000 0.972 194 N HN 0.211 nan 8.380 nan 0.000 0.435 195 L N -0.023 121.230 121.223 0.051 0.000 2.005 195 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 195 L C 2.158 179.063 176.870 0.058 0.000 1.072 195 L CA 0.811 55.680 54.840 0.047 0.000 0.744 195 L CB -0.533 41.546 42.059 0.033 0.000 0.895 195 L HN -0.048 nan 8.230 nan 0.000 0.433 196 V N -0.485 119.466 119.914 0.062 0.000 2.255 196 V HA -0.367 3.752 4.120 -0.000 0.000 0.247 196 V C 2.575 178.707 176.094 0.063 0.000 1.051 196 V CA 2.101 64.432 62.300 0.053 0.000 1.018 196 V CB -0.905 30.950 31.823 0.052 0.000 0.641 196 V HN 0.546 nan 8.190 nan 0.000 0.445 197 H N 0.945 120.018 119.070 0.004 0.000 2.426 197 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 197 H C 2.060 177.389 175.328 0.002 0.000 1.107 197 H CA 1.905 57.954 56.048 0.002 0.000 1.298 197 H CB 0.030 29.792 29.762 -0.001 0.000 1.377 197 H HN 0.595 nan 8.280 nan 0.000 0.519 198 S N -0.802 114.986 115.700 0.146 0.000 2.618 198 S HA 0.243 4.713 4.470 -0.000 0.000 0.242 198 S C 1.104 175.720 174.600 0.026 0.000 0.972 198 S CA 0.224 58.479 58.200 0.092 0.000 1.004 198 S CB -0.441 62.821 63.200 0.103 0.000 0.778 198 S HN 0.624 nan 8.310 nan 0.000 0.459 199 G N 1.111 109.909 108.800 -0.002 0.000 2.393 199 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.299 199 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.299 199 G C 0.360 175.263 174.900 0.005 0.000 0.990 199 G CA 0.014 45.109 45.100 -0.008 0.000 1.118 199 G HN 1.287 nan 8.290 nan 0.000 0.513 200 A N -0.095 122.734 122.820 0.014 0.000 2.366 200 A HA 0.766 5.086 4.320 -0.000 0.000 0.249 200 A C 0.971 178.560 177.584 0.010 0.000 1.084 200 A CA 0.871 52.916 52.037 0.014 0.000 0.794 200 A CB 0.605 19.617 19.000 0.019 0.000 1.034 200 A HN 1.477 nan 8.150 nan 0.000 0.491 201 T N -0.227 114.332 114.554 0.009 0.000 2.897 201 T HA 0.211 4.561 4.350 -0.000 0.000 0.294 201 T C 1.155 175.860 174.700 0.009 0.000 1.004 201 T CA -0.253 61.852 62.100 0.007 0.000 1.106 201 T CB 0.269 69.141 68.868 0.007 0.000 0.949 201 T HN 0.607 nan 8.240 nan 0.000 0.520 202 K N 2.777 123.183 120.400 0.008 0.000 2.189 202 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 202 K C 2.205 178.814 176.600 0.015 0.000 1.046 202 K CA 1.696 57.989 56.287 0.011 0.000 0.928 202 K CB -0.441 32.065 32.500 0.009 0.000 0.720 202 K HN 0.780 nan 8.250 nan 0.000 0.458 203 G N 1.221 110.029 108.800 0.013 0.000 2.394 203 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 203 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 203 G C 1.219 176.128 174.900 0.015 0.000 1.165 203 G CA 0.512 45.621 45.100 0.015 0.000 0.784 203 G HN 0.301 nan 8.290 nan 0.000 0.535 204 E N -0.073 120.134 120.200 0.012 0.000 2.110 204 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 204 E C 2.476 179.083 176.600 0.011 0.000 0.988 204 E CA 0.466 56.873 56.400 0.010 0.000 0.804 204 E CB -0.104 29.602 29.700 0.010 0.000 0.745 204 E HN 0.463 nan 8.360 nan 0.000 0.458 205 I N 0.367 120.946 120.570 0.015 0.000 2.163 205 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 205 I C 2.644 178.775 176.117 0.025 0.000 1.081 205 I CA 0.905 62.215 61.300 0.016 0.000 1.353 205 I CB -0.338 37.671 38.000 0.016 0.000 1.054 205 I HN 0.098 nan 8.210 nan 0.000 0.407 206 S N 0.636 116.356 115.700 0.034 0.000 2.374 206 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 206 S C 2.165 176.795 174.600 0.050 0.000 1.037 206 S CA 1.621 59.856 58.200 0.058 0.000 1.024 206 S CB -0.228 63.005 63.200 0.055 0.000 0.861 206 S HN 0.473 nan 8.310 nan 0.000 0.456 207 A N 0.501 123.337 122.820 0.027 0.000 1.873 207 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 207 A C 2.414 179.999 177.584 0.002 0.000 1.186 207 A CA 2.218 54.263 52.037 0.014 0.000 0.616 207 A CB -1.645 17.360 19.000 0.007 0.000 0.823 207 A HN 0.587 nan 8.150 nan 0.000 0.442 208 T N 0.343 114.893 114.554 -0.007 0.000 2.684 208 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 208 T C 2.046 176.709 174.700 -0.062 0.000 1.036 208 T CA 1.889 63.965 62.100 -0.039 0.000 1.148 208 T CB -0.365 68.481 68.868 -0.037 0.000 0.863 208 T HN 0.625 nan 8.240 nan 0.000 0.436 209 Q N 0.554 120.349 119.800 -0.008 0.000 2.135 209 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 209 Q C 2.143 178.175 176.000 0.054 0.000 0.981 209 Q CA 1.336 57.159 55.803 0.035 0.000 0.856 209 Q CB -0.193 28.631 28.738 0.143 0.000 0.902 209 Q HN 0.491 nan 8.270 nan 0.000 0.425 210 D N -0.051 120.377 120.400 0.047 0.000 2.117 210 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 210 D C 1.966 178.265 176.300 -0.001 0.000 0.987 210 D CA 0.946 54.960 54.000 0.024 0.000 0.829 210 D CB -0.058 40.746 40.800 0.007 0.000 0.961 210 D HN 0.068 nan 8.370 nan 0.000 0.460 211 V N 1.024 120.919 119.914 -0.031 0.000 2.358 211 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 211 V C 2.506 178.555 176.094 -0.076 0.000 1.047 211 V CA 1.251 63.526 62.300 -0.041 0.000 1.035 211 V CB -0.375 31.417 31.823 -0.052 0.000 0.658 211 V HN 0.195 nan 8.190 nan 0.000 0.452 212 M N -1.379 118.090 119.600 -0.218 0.000 2.117 212 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 212 M C 2.242 178.539 176.300 -0.005 0.000 1.065 212 M CA 1.642 56.661 55.300 -0.469 0.000 1.114 212 M CB -0.412 31.577 32.600 -1.018 0.000 1.361 212 M HN 0.235 nan 8.290 nan 0.000 0.408 213 M N -0.133 119.519 119.600 0.087 0.000 2.296 213 M HA -0.148 4.332 4.480 -0.000 0.000 0.265 213 M C 1.879 178.357 176.300 0.296 0.000 1.064 213 M CA 1.427 56.873 55.300 0.243 0.000 1.109 213 M CB -1.189 31.547 32.600 0.227 0.000 1.396 213 M HN 0.358 nan 8.290 nan 0.000 0.430 214 E N 0.429 120.728 120.200 0.166 0.000 2.150 214 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 214 E C 1.680 178.403 176.600 0.205 0.000 0.985 214 E CA 0.950 57.442 56.400 0.154 0.000 0.814 214 E CB 0.266 30.009 29.700 0.072 0.000 0.752 214 E HN 0.543 nan 8.360 nan 0.000 0.466 215 E N 0.399 120.726 120.200 0.211 0.000 2.046 215 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 215 E C 2.211 178.943 176.600 0.221 0.000 0.982 215 E CA 0.579 57.119 56.400 0.233 0.000 0.800 215 E CB -0.005 29.902 29.700 0.344 0.000 0.756 215 E HN 0.321 nan 8.360 nan 0.000 0.449 216 I N 0.879 121.602 120.570 0.256 0.000 2.151 216 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 216 I C 2.300 178.422 176.117 0.008 0.000 1.080 216 I CA 1.487 62.861 61.300 0.124 0.000 1.339 216 I CB -1.089 36.985 38.000 0.123 0.000 1.039 216 I HN 0.039 nan 8.210 nan 0.000 0.409 217 F N 1.028 120.994 119.950 0.027 0.000 2.216 217 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 217 F C 2.744 178.568 175.800 0.040 0.000 1.085 217 F CA 1.252 59.257 58.000 0.009 0.000 1.326 217 F CB -0.339 38.686 39.000 0.042 0.000 1.027 217 F HN -0.003 nan 8.300 nan 0.000 0.497 218 R N -0.462 120.168 120.500 0.217 0.000 2.062 218 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 218 R C 2.193 178.550 176.300 0.095 0.000 1.136 218 R CA 1.605 57.795 56.100 0.150 0.000 0.948 218 R CB -0.801 29.574 30.300 0.125 0.000 0.845 218 R HN 0.110 nan 8.270 nan 0.000 0.430 219 V N 0.355 120.306 119.914 0.062 0.000 2.261 219 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 219 V C 2.323 178.419 176.094 0.004 0.000 1.047 219 V CA 1.740 64.055 62.300 0.025 0.000 1.015 219 V CB -0.352 31.474 31.823 0.006 0.000 0.642 219 V HN 0.151 nan 8.190 nan 0.000 0.446 220 V N -1.016 118.859 119.914 -0.065 0.000 2.295 220 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 220 V C 2.524 178.653 176.094 0.057 0.000 1.049 220 V CA 2.297 64.526 62.300 -0.119 0.000 1.024 220 V CB -0.791 30.759 31.823 -0.454 0.000 0.648 220 V HN 0.654 nan 8.190 nan 0.000 0.447 221 C N -0.389 118.993 119.300 0.136 0.000 2.425 221 C HA -0.082 4.377 4.460 -0.000 0.000 0.277 221 C C 2.585 177.664 174.990 0.148 0.000 1.280 221 C CA 0.682 59.841 59.018 0.235 0.000 1.744 221 C CB -0.955 26.938 27.740 0.255 0.000 1.989 221 C HN 0.519 nan 8.230 nan 0.000 0.491 222 I N -0.108 120.525 120.570 0.104 0.000 2.315 222 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 222 I C 2.278 178.436 176.117 0.067 0.000 1.117 222 I CA 1.327 62.671 61.300 0.073 0.000 1.404 222 I CB -0.246 37.786 38.000 0.054 0.000 1.071 222 I HN 0.420 nan 8.210 nan 0.000 0.419 223 C N -0.037 119.309 119.300 0.077 0.000 2.504 223 C HA 0.069 4.529 4.460 -0.000 0.000 0.279 223 C C 2.359 177.415 174.990 0.110 0.000 1.358 223 C CA 0.189 59.257 59.018 0.084 0.000 1.747 223 C CB -0.514 27.277 27.740 0.085 0.000 2.037 223 C HN 0.424 nan 8.230 nan 0.000 0.503 224 L N -0.119 121.198 121.223 0.157 0.000 2.575 224 L HA 0.356 4.696 4.340 -0.000 0.000 0.228 224 L C 1.270 178.231 176.870 0.152 0.000 1.075 224 L CA 0.876 55.831 54.840 0.191 0.000 0.867 224 L CB -0.754 41.533 42.059 0.380 0.000 1.097 224 L HN 0.528 nan 8.230 nan 0.000 0.485 225 G N 1.099 109.997 108.800 0.163 0.000 2.631 225 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.504 225 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.504 225 G C -0.943 174.040 174.900 0.138 0.000 1.306 225 G CA -0.861 44.323 45.100 0.141 0.000 0.897 225 G HN 0.150 nan 8.290 nan 0.000 0.520 226 N N 2.196 120.958 118.700 0.103 0.000 2.437 226 N HA 0.495 5.235 4.740 -0.000 0.000 0.259 226 N C -2.322 173.026 175.510 -0.271 0.000 0.983 226 N CA -1.026 51.959 53.050 -0.108 0.000 0.937 226 N CB 1.734 40.217 38.487 -0.007 0.000 1.122 226 N HN 0.537 nan 8.380 nan 0.000 0.499 227 P HA 0.163 nan 4.420 nan 0.000 0.264 227 P C -2.519 174.632 177.300 -0.249 0.000 1.193 227 P CA -0.703 61.828 63.100 -0.947 0.000 0.763 227 P CB -0.093 30.900 31.700 -1.178 0.000 0.810 228 P HA 0.166 nan 4.420 nan 0.000 0.271 228 P C 0.793 178.192 177.300 0.166 0.000 1.218 228 P CA 0.023 63.159 63.100 0.060 0.000 0.780 228 P CB 0.703 32.451 31.700 0.080 0.000 0.901 229 E N -0.054 120.247 120.200 0.169 0.000 2.102 229 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 229 E C 0.519 177.231 176.600 0.185 0.000 0.971 229 E CA 0.948 57.458 56.400 0.183 0.000 0.821 229 E CB 0.133 29.916 29.700 0.138 0.000 0.777 229 E HN 0.611 nan 8.360 nan 0.000 0.460 230 T N -1.183 113.477 114.554 0.176 0.000 2.883 230 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 230 T C -0.807 174.027 174.700 0.224 0.000 1.117 230 T CA -1.038 61.145 62.100 0.139 0.000 1.006 230 T CB 1.727 70.628 68.868 0.054 0.000 1.191 230 T HN 0.129 nan 8.240 nan 0.000 0.508 231 F N -1.829 118.143 119.950 0.036 0.000 2.741 231 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 231 F C -1.509 174.329 175.800 0.063 0.000 1.149 231 F CA -0.997 57.023 58.000 0.034 0.000 0.930 231 F CB 1.245 40.236 39.000 -0.015 0.000 1.312 231 F HN 0.632 nan 8.300 nan 0.000 0.450 232 T N 1.900 116.562 114.554 0.179 0.000 2.864 232 T HA 0.231 4.580 4.350 -0.000 0.000 0.299 232 T C -2.057 172.870 174.700 0.379 0.000 1.011 232 T CA -0.085 62.094 62.100 0.132 0.000 0.975 232 T CB 0.694 69.620 68.868 0.096 0.000 0.962 232 T HN 0.735 nan 8.240 nan 0.000 0.448 233 W N 4.912 126.348 121.300 0.228 0.000 2.316 233 W HA 0.484 5.144 4.660 -0.000 0.000 0.308 233 W C -0.430 176.229 176.519 0.232 0.000 1.106 233 W CA -1.202 56.302 57.345 0.265 0.000 1.262 233 W CB 0.320 29.962 29.460 0.304 0.000 1.233 233 W HN 0.593 nan 8.180 nan 0.000 0.447 234 E N 6.045 126.213 120.200 -0.054 0.000 2.214 234 E HA 0.548 4.898 4.350 -0.000 0.000 0.274 234 E C -1.225 175.151 176.600 -0.374 0.000 0.977 234 E CA -0.923 55.296 56.400 -0.303 0.000 0.827 234 E CB 1.998 31.668 29.700 -0.049 0.000 1.130 234 E HN 0.468 nan 8.360 nan 0.000 0.394 235 Y N -1.654 118.237 120.300 -0.682 0.000 2.774 235 Y HA 0.505 5.055 4.550 -0.000 0.000 0.346 235 Y C -1.599 174.076 175.900 -0.376 0.000 1.222 235 Y CA -1.396 56.425 58.100 -0.465 0.000 1.088 235 Y CB 1.164 39.252 38.460 -0.619 0.000 1.354 235 Y HN 0.297 nan 8.280 nan 0.000 0.455 236 R N 1.796 122.259 120.500 -0.062 0.000 2.494 236 R HA 0.352 4.692 4.340 -0.000 0.000 0.305 236 R C -1.257 175.100 176.300 0.095 0.000 0.959 236 R CA -0.846 55.204 56.100 -0.084 0.000 0.864 236 R CB 1.602 31.904 30.300 0.004 0.000 1.159 236 R HN 0.878 nan 8.270 nan 0.000 0.446 237 D N 1.237 121.658 120.400 0.035 0.000 2.414 237 D HA 0.043 4.683 4.640 -0.000 0.000 0.251 237 D C 0.505 176.845 176.300 0.067 0.000 1.252 237 D CA -0.486 53.578 54.000 0.106 0.000 0.999 237 D CB 0.740 41.581 40.800 0.068 0.000 1.093 237 D HN 0.218 nan 8.370 nan 0.000 0.515 238 K N -0.949 119.487 120.400 0.060 0.000 2.281 238 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 238 K C 0.432 177.052 176.600 0.033 0.000 1.046 238 K CA 1.084 57.399 56.287 0.047 0.000 0.938 238 K CB -0.112 32.412 32.500 0.040 0.000 0.737 238 K HN 0.398 nan 8.250 nan 0.000 0.458 239 D N 0.609 121.023 120.400 0.024 0.000 2.328 239 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 239 D C -0.020 176.288 176.300 0.013 0.000 1.066 239 D CA 0.333 54.342 54.000 0.015 0.000 0.861 239 D CB 0.309 41.113 40.800 0.007 0.000 0.912 239 D HN 0.087 nan 8.370 nan 0.000 0.521 240 K N -0.346 120.064 120.400 0.018 0.000 3.341 240 K HA -0.188 4.132 4.320 -0.000 0.000 0.305 240 K C -0.491 176.113 176.600 0.007 0.000 1.270 240 K CA 0.365 56.663 56.287 0.018 0.000 0.897 240 K CB -2.004 30.508 32.500 0.020 0.000 1.264 240 K HN 0.310 nan 8.250 nan 0.000 0.468 241 N N 0.555 119.247 118.700 -0.014 0.000 2.456 241 N HA 0.182 4.922 4.740 -0.000 0.000 0.288 241 N C -0.458 175.004 175.510 -0.080 0.000 1.059 241 N CA -0.707 52.328 53.050 -0.025 0.000 0.946 241 N CB 0.558 39.024 38.487 -0.035 0.000 1.150 241 N HN 0.108 nan 8.380 nan 0.000 0.479 242 Y N 2.352 122.555 120.300 -0.162 0.000 2.610 242 Y HA -0.046 4.504 4.550 -0.000 0.000 0.332 242 Y C -0.256 175.433 175.900 -0.351 0.000 1.201 242 Y CA 0.659 58.617 58.100 -0.236 0.000 1.465 242 Y CB 0.349 38.710 38.460 -0.165 0.000 1.283 242 Y HN 0.429 nan 8.280 nan 0.000 0.563 243 Q N 4.801 123.798 119.800 -1.339 0.000 2.553 243 Q HA 0.478 4.817 4.340 -0.000 0.000 0.293 243 Q C -1.601 173.545 176.000 -1.424 0.000 1.038 243 Q CA -1.180 53.856 55.803 -1.279 0.000 0.777 243 Q CB 2.515 30.279 28.738 -1.623 0.000 1.487 243 Q HN 0.739 nan 8.270 nan 0.000 0.426 244 K N 0.829 120.758 120.400 -0.784 0.000 2.584 244 K HA 0.352 4.672 4.320 -0.000 0.000 0.260 244 K C -1.610 174.923 176.600 -0.112 0.000 0.949 244 K CA -0.259 55.768 56.287 -0.433 0.000 0.888 244 K CB 1.039 33.358 32.500 -0.302 0.000 1.330 244 K HN 0.638 nan 8.250 nan 0.000 0.432 245 I N 4.488 125.090 120.570 0.052 0.000 2.310 245 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 245 I C 1.136 177.299 176.117 0.077 0.000 1.073 245 I CA -0.545 60.841 61.300 0.143 0.000 1.216 245 I CB 0.948 39.141 38.000 0.322 0.000 1.415 245 I HN 0.847 nan 8.210 nan 0.000 0.480 246 G N 7.477 116.305 108.800 0.046 0.000 3.076 246 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.248 246 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.248 246 G C -2.417 172.455 174.900 -0.046 0.000 1.258 246 G CA -0.637 44.472 45.100 0.016 0.000 0.895 246 G HN 0.389 nan 8.290 nan 0.000 0.618 247 P HA 0.075 nan 4.420 nan 0.000 0.253 247 P C -0.132 177.098 177.300 -0.118 0.000 1.159 247 P CA 0.868 63.920 63.100 -0.081 0.000 0.779 247 P CB 0.114 31.803 31.700 -0.018 0.000 0.745 248 I N 2.087 122.490 120.570 -0.279 0.000 3.006 248 I HA 0.436 4.605 4.170 -0.000 0.000 0.306 248 I C -0.412 175.552 176.117 -0.256 0.000 1.250 248 I CA -0.772 60.401 61.300 -0.212 0.000 0.996 248 I CB 2.423 40.342 38.000 -0.136 0.000 1.261 248 I HN 0.202 nan 8.210 nan 0.000 0.442 249 T N 1.787 116.344 114.554 0.006 0.000 2.918 249 T HA 0.486 4.835 4.350 -0.000 0.000 0.283 249 T C -2.273 172.625 174.700 0.331 0.000 1.001 249 T CA -1.663 60.529 62.100 0.155 0.000 1.041 249 T CB 1.607 70.560 68.868 0.143 0.000 1.028 249 T HN 0.343 nan 8.240 nan 0.000 0.511 250 P HA -0.068 nan 4.420 nan 0.000 0.216 250 P C 1.598 179.130 177.300 0.387 0.000 1.150 250 P CA 0.364 63.691 63.100 0.379 0.000 0.837 250 P CB 0.007 31.788 31.700 0.135 0.000 0.786 251 L N 0.107 121.505 121.223 0.291 0.000 2.027 251 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 251 L C 2.034 179.058 176.870 0.257 0.000 1.074 251 L CA 1.928 56.918 54.840 0.250 0.000 0.745 251 L CB -1.259 40.874 42.059 0.123 0.000 0.898 251 L HN -0.074 nan 8.230 nan 0.000 0.433 252 E N -1.231 119.104 120.200 0.224 0.000 2.077 252 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 252 E C 2.059 178.827 176.600 0.280 0.000 0.989 252 E CA 1.496 58.010 56.400 0.189 0.000 0.800 252 E CB -0.360 29.433 29.700 0.155 0.000 0.746 252 E HN 0.490 nan 8.360 nan 0.000 0.452 253 F N 0.743 120.843 119.950 0.250 0.000 2.095 253 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 253 F C 2.282 178.296 175.800 0.358 0.000 1.104 253 F CA 1.542 59.759 58.000 0.362 0.000 1.232 253 F CB -0.413 38.840 39.000 0.422 0.000 0.987 253 F HN 0.044 nan 8.300 nan 0.000 0.475 254 Y N 1.269 121.699 120.300 0.217 0.000 2.114 254 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 254 Y C 2.555 178.462 175.900 0.011 0.000 1.143 254 Y CA 2.030 60.163 58.100 0.055 0.000 1.135 254 Y CB -0.836 37.666 38.460 0.070 0.000 0.980 254 Y HN -0.018 nan 8.280 nan 0.000 0.499 255 R N 0.133 120.488 120.500 -0.242 0.000 2.081 255 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 255 R C 2.267 178.414 176.300 -0.254 0.000 1.131 255 R CA 1.920 57.808 56.100 -0.353 0.000 0.960 255 R CB -0.283 29.928 30.300 -0.148 0.000 0.856 255 R HN 0.507 nan 8.270 nan 0.000 0.436 256 E N -0.850 119.251 120.200 -0.164 0.000 2.051 256 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 256 E C 1.393 177.733 176.600 -0.433 0.000 0.979 256 E CA 1.084 57.313 56.400 -0.284 0.000 0.803 256 E CB 0.108 29.631 29.700 -0.295 0.000 0.761 256 E HN 0.531 nan 8.360 nan 0.000 0.451 257 H N -1.481 117.484 119.070 -0.174 0.000 2.622 257 H HA 0.138 4.694 4.556 -0.000 0.000 0.269 257 H C 1.294 176.619 175.328 -0.006 0.000 0.977 257 H CA 0.113 56.088 56.048 -0.121 0.000 1.179 257 H CB 0.894 30.529 29.762 -0.212 0.000 1.458 257 H HN -0.063 nan 8.280 nan 0.000 0.531 258 V N -0.451 119.463 119.914 0.000 0.000 2.950 258 V HA -0.022 4.098 4.120 -0.000 0.000 0.231 258 V C 2.088 178.198 176.094 0.027 0.000 1.205 258 V CA 0.360 62.727 62.300 0.112 0.000 1.239 258 V CB -0.025 31.896 31.823 0.163 0.000 1.050 258 V HN 0.078 nan 8.190 nan 0.000 0.498 259 K N 0.877 121.060 120.400 -0.361 0.000 2.107 259 K HA -0.239 4.081 4.320 -0.000 0.000 0.211 259 K C -0.499 176.021 176.600 -0.133 0.000 1.049 259 K CA 2.394 58.437 56.287 -0.408 0.000 0.927 259 K CB -0.946 31.058 32.500 -0.828 0.000 0.714 259 K HN 0.380 nan 8.250 nan 0.000 0.452 260 P HA -0.118 nan 4.420 nan 0.000 0.218 260 P C 0.892 178.209 177.300 0.028 0.000 1.149 260 P CA 1.123 64.195 63.100 -0.048 0.000 0.817 260 P CB 0.135 31.797 31.700 -0.062 0.000 0.785 261 L N -3.803 117.479 121.223 0.099 0.000 2.354 261 L HA 0.169 4.509 4.340 -0.000 0.000 0.212 261 L C 0.551 177.598 176.870 0.295 0.000 1.091 261 L CA 0.334 55.284 54.840 0.183 0.000 0.828 261 L CB 0.085 42.283 42.059 0.232 0.000 0.973 261 L HN -0.089 nan 8.230 nan 0.000 0.461 262 F N 0.762 120.780 119.950 0.112 0.000 2.915 262 F HA 0.343 4.870 4.527 -0.000 0.000 0.350 262 F C -0.636 175.260 175.800 0.161 0.000 1.248 262 F CA -1.152 56.937 58.000 0.149 0.000 1.084 262 F CB 0.840 39.953 39.000 0.188 0.000 1.391 262 F HN -0.210 nan 8.300 nan 0.000 0.548 263 N N 5.956 124.524 118.700 -0.220 0.000 2.437 263 N HA 0.267 5.007 4.740 -0.000 0.000 0.259 263 N C 1.023 176.440 175.510 -0.155 0.000 0.983 263 N CA -0.494 52.504 53.050 -0.087 0.000 0.937 263 N CB 0.985 39.433 38.487 -0.065 0.000 1.122 263 N HN 0.546 nan 8.380 nan 0.000 0.499 264 M N 1.683 121.313 119.600 0.050 0.000 2.144 264 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 264 M C 0.984 177.370 176.300 0.142 0.000 1.067 264 M CA 1.647 57.008 55.300 0.100 0.000 1.095 264 M CB -0.795 31.813 32.600 0.014 0.000 1.365 264 M HN 0.688 nan 8.290 nan 0.000 0.406 265 E N -0.073 120.175 120.200 0.080 0.000 2.338 265 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 265 E C 0.885 177.512 176.600 0.046 0.000 1.007 265 E CA 0.660 57.102 56.400 0.071 0.000 0.849 265 E CB -0.102 29.623 29.700 0.042 0.000 0.774 265 E HN 0.498 nan 8.360 nan 0.000 0.506 266 D N 0.563 120.961 120.400 -0.003 0.000 2.349 266 D HA -0.002 4.638 4.640 -0.000 0.000 0.224 266 D C 0.041 176.319 176.300 -0.036 0.000 1.029 266 D CA 0.626 54.606 54.000 -0.032 0.000 0.879 266 D CB 0.278 41.033 40.800 -0.075 0.000 0.906 266 D HN -0.052 nan 8.370 nan 0.000 0.528 267 K N 0.875 121.269 120.400 -0.009 0.000 2.130 267 K HA 0.357 4.677 4.320 -0.000 0.000 0.268 267 K C 0.131 176.674 176.600 -0.095 0.000 0.983 267 K CA -0.733 55.497 56.287 -0.096 0.000 0.893 267 K CB 2.067 34.438 32.500 -0.215 0.000 1.066 267 K HN -0.139 nan 8.250 nan 0.000 0.450 268 I N 1.177 121.656 120.570 -0.150 0.000 2.433 268 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 268 I C 0.032 176.057 176.117 -0.153 0.000 1.001 268 I CA -1.070 60.180 61.300 -0.084 0.000 1.119 268 I CB 1.478 39.485 38.000 0.011 0.000 1.289 268 I HN 0.543 nan 8.210 nan 0.000 0.438 269 C N 8.114 127.370 119.300 -0.073 0.000 2.246 269 C HA 0.573 5.032 4.460 -0.000 0.000 0.329 269 C C 0.046 175.114 174.990 0.129 0.000 1.221 269 C CA -0.452 58.562 59.018 -0.007 0.000 1.697 269 C CB -1.205 26.605 27.740 0.118 0.000 2.312 269 C HN 0.603 nan 8.230 nan 0.000 0.509 270 L N 7.585 128.884 121.223 0.126 0.000 2.307 270 L HA 0.745 5.085 4.340 -0.000 0.000 0.284 270 L C 0.177 177.144 176.870 0.163 0.000 1.023 270 L CA -0.424 54.520 54.840 0.173 0.000 0.810 270 L CB 1.358 43.523 42.059 0.177 0.000 1.231 270 L HN 0.592 nan 8.230 nan 0.000 0.423 271 V N 0.269 120.276 119.914 0.155 0.000 2.960 271 V HA 0.533 4.653 4.120 -0.000 0.000 0.315 271 V C -0.780 175.380 176.094 0.110 0.000 1.087 271 V CA -0.681 61.672 62.300 0.087 0.000 0.982 271 V CB 2.042 33.816 31.823 -0.080 0.000 1.039 271 V HN 0.907 nan 8.190 nan 0.000 0.437 272 N N 1.800 120.568 118.700 0.113 0.000 2.696 272 N HA 0.247 4.986 4.740 -0.000 0.000 0.246 272 N C -1.552 174.052 175.510 0.157 0.000 1.057 272 N CA -0.361 52.763 53.050 0.124 0.000 0.867 272 N CB 1.004 39.547 38.487 0.093 0.000 1.141 272 N HN 0.923 nan 8.380 nan 0.000 0.517 273 D N 4.627 125.105 120.400 0.129 0.000 2.443 273 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 273 D C -1.323 175.042 176.300 0.107 0.000 1.097 273 D CA -2.296 51.766 54.000 0.102 0.000 0.865 273 D CB 1.579 42.394 40.800 0.024 0.000 1.034 273 D HN 0.396 nan 8.370 nan 0.000 0.511 274 P HA -0.105 nan 4.420 nan 0.000 0.228 274 P C 0.131 177.433 177.300 0.004 0.000 1.151 274 P CA 0.157 63.300 63.100 0.072 0.000 0.770 274 P CB 0.274 32.009 31.700 0.058 0.000 0.786 275 R N 0.805 121.273 120.500 -0.054 0.000 2.504 275 R HA 0.003 4.343 4.340 -0.000 0.000 0.291 275 R C -1.354 174.859 176.300 -0.145 0.000 0.974 275 R CA -0.989 55.021 56.100 -0.151 0.000 1.077 275 R CB -0.319 29.767 30.300 -0.357 0.000 0.926 275 R HN 0.109 nan 8.270 nan 0.000 0.407 276 P HA -0.299 nan 4.420 nan 0.000 0.214 276 P C 1.106 178.385 177.300 -0.034 0.000 1.169 276 P CA 1.259 64.325 63.100 -0.057 0.000 0.908 276 P CB 0.062 31.742 31.700 -0.033 0.000 0.791 277 Q N -0.091 119.681 119.800 -0.047 0.000 2.376 277 Q HA -0.204 4.136 4.340 -0.000 0.000 0.211 277 Q C -0.027 176.131 176.000 0.263 0.000 0.986 277 Q CA 1.573 57.414 55.803 0.063 0.000 0.886 277 Q CB -1.559 27.211 28.738 0.054 0.000 0.927 277 Q HN 0.520 nan 8.270 nan 0.000 0.457 278 H N 0.879 119.969 119.070 0.033 0.000 2.581 278 H HA 0.400 4.956 4.556 -0.000 0.000 0.308 278 H C -0.390 174.977 175.328 0.066 0.000 1.040 278 H CA -0.858 55.242 56.048 0.086 0.000 1.231 278 H CB 1.017 30.672 29.762 -0.177 0.000 1.396 278 H HN 0.042 nan 8.280 nan 0.000 0.467 279 K N 2.390 122.952 120.400 0.270 0.000 2.087 279 K HA 0.225 4.545 4.320 -0.000 0.000 0.255 279 K C 0.003 176.710 176.600 0.179 0.000 0.988 279 K CA -0.995 55.336 56.287 0.073 0.000 0.915 279 K CB 1.005 33.535 32.500 0.050 0.000 1.043 279 K HN 0.531 nan 8.250 nan 0.000 0.457 280 H N 1.222 120.375 119.070 0.138 0.000 2.639 280 H HA 0.048 4.604 4.556 -0.000 0.000 0.373 280 H C 0.538 175.917 175.328 0.086 0.000 1.372 280 H CA 0.000 56.117 56.048 0.115 0.000 1.448 280 H CB 0.316 30.111 29.762 0.055 0.000 1.544 280 H HN 0.653 nan 8.280 nan 0.000 0.615 281 N N -0.262 118.555 118.700 0.196 0.000 2.714 281 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 281 N C -0.636 174.913 175.510 0.065 0.000 1.117 281 N CA 0.916 54.015 53.050 0.081 0.000 0.719 281 N CB -0.385 38.124 38.487 0.038 0.000 1.081 281 N HN 0.408 nan 8.380 nan 0.000 0.557 282 K N 0.535 121.006 120.400 0.118 0.000 2.316 282 K HA 0.459 4.779 4.320 -0.000 0.000 0.251 282 K C -0.187 176.375 176.600 -0.064 0.000 0.934 282 K CA -0.816 55.447 56.287 -0.041 0.000 0.802 282 K CB 2.126 34.550 32.500 -0.126 0.000 1.171 282 K HN 0.039 nan 8.250 nan 0.000 0.426 283 L N 2.903 123.988 121.223 -0.231 0.000 2.312 283 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 283 L C -1.298 175.364 176.870 -0.348 0.000 1.070 283 L CA -0.035 54.733 54.840 -0.120 0.000 0.805 283 L CB 0.396 42.403 42.059 -0.087 0.000 1.174 283 L HN 0.448 nan 8.230 nan 0.000 0.434 284 Y N 1.832 122.138 120.300 0.011 0.000 2.605 284 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 284 Y C 0.060 175.898 175.900 -0.103 0.000 1.036 284 Y CA -0.842 57.237 58.100 -0.036 0.000 1.065 284 Y CB 2.319 40.780 38.460 0.002 0.000 1.288 284 Y HN 0.558 nan 8.280 nan 0.000 0.481 285 T N 0.637 115.198 114.554 0.012 0.000 2.982 285 T HA 0.597 4.947 4.350 -0.000 0.000 0.321 285 T C -2.015 172.609 174.700 -0.127 0.000 1.229 285 T CA -0.555 61.450 62.100 -0.158 0.000 1.044 285 T CB 0.900 69.671 68.868 -0.161 0.000 1.184 285 T HN 0.399 nan 8.240 nan 0.000 0.477 286 V N 4.219 124.030 119.914 -0.172 0.000 2.407 286 V HA 0.424 4.543 4.120 -0.000 0.000 0.278 286 V C 0.641 176.661 176.094 -0.124 0.000 1.037 286 V CA -0.769 61.464 62.300 -0.112 0.000 0.900 286 V CB 1.301 33.101 31.823 -0.038 0.000 0.983 286 V HN 0.945 nan 8.190 nan 0.000 0.459 287 E N 3.341 123.454 120.200 -0.145 0.000 2.415 287 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 287 E C -0.298 176.315 176.600 0.020 0.000 0.995 287 E CA 0.279 56.577 56.400 -0.170 0.000 0.915 287 E CB 0.057 29.655 29.700 -0.170 0.000 0.951 287 E HN 0.658 nan 8.360 nan 0.000 0.449 288 Y N 0.396 120.710 120.300 0.023 0.000 4.881 288 Y HA -0.256 4.294 4.550 -0.000 0.000 0.241 288 Y C 0.151 176.126 175.900 0.126 0.000 0.985 288 Y CA 0.122 58.308 58.100 0.142 0.000 1.976 288 Y CB -1.267 37.229 38.460 0.061 0.000 1.528 288 Y HN 0.467 nan 8.280 nan 0.000 0.581 289 L N 1.245 122.524 121.223 0.093 0.000 2.384 289 L HA 0.525 4.865 4.340 -0.000 0.000 0.258 289 L C 0.303 177.060 176.870 -0.189 0.000 1.266 289 L CA 0.534 55.381 54.840 0.012 0.000 1.162 289 L CB 0.153 42.211 42.059 -0.002 0.000 1.375 289 L HN 0.187 nan 8.230 nan 0.000 0.420 290 S N 1.976 117.414 115.700 -0.437 0.000 2.596 290 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 290 S C 0.047 174.108 174.600 -0.899 0.000 1.155 290 S CA -0.501 57.243 58.200 -0.759 0.000 0.827 290 S CB 1.200 63.769 63.200 -1.051 0.000 1.130 290 S HN 0.638 nan 8.310 nan 0.000 0.467 291 N N 2.178 120.546 118.700 -0.553 0.000 2.197 291 N HA 0.253 4.992 4.740 -0.000 0.000 0.228 291 N C -0.373 175.063 175.510 -0.124 0.000 1.212 291 N CA -0.154 52.756 53.050 -0.234 0.000 0.883 291 N CB 0.520 38.987 38.487 -0.034 0.000 1.107 291 N HN 0.610 nan 8.380 nan 0.000 0.519 292 M N 0.990 120.430 119.600 -0.267 0.000 2.284 292 M HA 0.254 4.734 4.480 -0.000 0.000 0.281 292 M C -1.693 174.666 176.300 0.097 0.000 1.083 292 M CA -0.575 54.736 55.300 0.019 0.000 0.965 292 M CB 2.492 35.110 32.600 0.030 0.000 1.717 292 M HN -0.269 nan 8.290 nan 0.000 0.479 293 V N 4.622 124.712 119.914 0.292 0.000 2.485 293 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 293 V C 1.229 177.416 176.094 0.156 0.000 1.022 293 V CA 1.706 64.161 62.300 0.259 0.000 1.067 293 V CB 0.397 32.314 31.823 0.157 0.000 0.967 293 V HN 1.176 nan 8.190 nan 0.000 0.479 294 G N 3.662 112.523 108.800 0.101 0.000 2.143 294 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.248 294 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.248 294 G C 0.484 175.393 174.900 0.014 0.000 0.991 294 G CA 0.042 45.171 45.100 0.048 0.000 0.689 294 G HN 1.306 nan 8.290 nan 0.000 0.522 295 G N -0.971 107.825 108.800 -0.007 0.000 2.535 295 G HA2 0.617 4.577 3.960 -0.000 0.000 0.303 295 G HA3 0.617 4.577 3.960 -0.000 0.000 0.303 295 G C 0.327 175.187 174.900 -0.068 0.000 1.237 295 G CA -0.856 44.218 45.100 -0.043 0.000 0.986 295 G HN 0.525 nan 8.290 nan 0.000 0.494 296 R N 0.068 120.524 120.500 -0.074 0.000 2.640 296 R HA 0.079 4.418 4.340 -0.000 0.000 0.270 296 R C 0.121 176.360 176.300 -0.103 0.000 1.024 296 R CA 0.404 56.459 56.100 -0.074 0.000 1.085 296 R CB 0.455 30.718 30.300 -0.063 0.000 0.963 296 R HN 0.386 nan 8.270 nan 0.000 0.426 297 K N 1.183 121.524 120.400 -0.098 0.000 2.237 297 K HA 0.069 4.389 4.320 -0.000 0.000 0.270 297 K C -0.143 176.371 176.600 -0.144 0.000 1.015 297 K CA 0.017 56.226 56.287 -0.130 0.000 0.949 297 K CB 0.808 33.236 32.500 -0.120 0.000 0.976 297 K HN 0.436 nan 8.250 nan 0.000 0.472 298 T N 3.685 118.121 114.554 -0.197 0.000 2.727 298 T HA 0.224 4.574 4.350 -0.000 0.000 0.295 298 T C -0.012 174.476 174.700 -0.352 0.000 0.915 298 T CA -0.276 61.678 62.100 -0.244 0.000 1.066 298 T CB -0.106 68.594 68.868 -0.280 0.000 0.891 298 T HN 0.238 nan 8.240 nan 0.000 0.516 299 L N 4.116 125.194 121.223 -0.242 0.000 2.329 299 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 299 L C -0.728 176.118 176.870 -0.040 0.000 1.014 299 L CA -1.125 53.609 54.840 -0.177 0.000 0.814 299 L CB 1.414 43.448 42.059 -0.041 0.000 1.257 299 L HN 0.649 nan 8.230 nan 0.000 0.424 300 Y N 1.602 121.976 120.300 0.123 0.000 2.341 300 Y HA 0.273 4.823 4.550 -0.000 0.000 0.338 300 Y C 0.240 176.257 175.900 0.195 0.000 0.965 300 Y CA -0.955 57.239 58.100 0.156 0.000 1.108 300 Y CB 1.969 40.520 38.460 0.152 0.000 1.180 300 Y HN 0.504 nan 8.280 nan 0.000 0.458 301 N N 3.771 122.672 118.700 0.336 0.000 2.589 301 N HA 0.032 4.772 4.740 -0.000 0.000 0.232 301 N C -1.034 174.632 175.510 0.261 0.000 1.015 301 N CA -0.250 52.954 53.050 0.257 0.000 0.931 301 N CB 0.221 38.823 38.487 0.191 0.000 1.150 301 N HN 0.673 nan 8.380 nan 0.000 0.512 302 N N 2.346 121.240 118.700 0.323 0.000 2.468 302 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 302 N C -0.936 174.705 175.510 0.217 0.000 1.199 302 N CA 0.501 53.721 53.050 0.283 0.000 0.928 302 N CB 0.434 39.136 38.487 0.359 0.000 1.059 302 N HN 0.442 nan 8.380 nan 0.000 0.467 303 Q N 2.589 122.447 119.800 0.098 0.000 2.511 303 Q HA 0.498 4.837 4.340 -0.000 0.000 0.289 303 Q C -2.644 173.112 176.000 -0.407 0.000 1.021 303 Q CA -1.624 54.094 55.803 -0.142 0.000 0.785 303 Q CB 1.745 30.548 28.738 0.108 0.000 1.472 303 Q HN 0.498 nan 8.270 nan 0.000 0.411 304 P HA 0.079 nan 4.420 nan 0.000 0.272 304 P C 0.836 178.091 177.300 -0.074 0.000 1.223 304 P CA -0.283 62.560 63.100 -0.429 0.000 0.784 304 P CB 0.928 32.462 31.700 -0.277 0.000 0.923 305 I N 2.081 122.635 120.570 -0.026 0.000 2.264 305 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 305 I C 1.593 177.672 176.117 -0.064 0.000 1.111 305 I CA 1.727 63.019 61.300 -0.014 0.000 1.382 305 I CB -0.811 37.176 38.000 -0.022 0.000 1.060 305 I HN 0.280 nan 8.210 nan 0.000 0.418 306 D N -0.455 119.924 120.400 -0.034 0.000 2.218 306 D HA -0.232 4.408 4.640 -0.000 0.000 0.204 306 D C 2.001 178.320 176.300 0.032 0.000 0.976 306 D CA 1.115 55.102 54.000 -0.021 0.000 0.853 306 D CB -0.292 40.522 40.800 0.022 0.000 0.939 306 D HN 0.409 nan 8.370 nan 0.000 0.481 307 F N 1.733 121.642 119.950 -0.069 0.000 2.163 307 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 307 F C 2.123 177.897 175.800 -0.044 0.000 1.094 307 F CA 0.807 58.782 58.000 -0.042 0.000 1.290 307 F CB -0.372 38.595 39.000 -0.055 0.000 1.017 307 F HN -0.164 nan 8.300 nan 0.000 0.483 308 L N 0.208 121.319 121.223 -0.186 0.000 2.042 308 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 308 L C 2.437 179.114 176.870 -0.322 0.000 1.076 308 L CA 1.686 56.386 54.840 -0.234 0.000 0.749 308 L CB -0.861 41.206 42.059 0.014 0.000 0.893 308 L HN 0.141 nan 8.230 nan 0.000 0.432 309 K N 0.545 120.681 120.400 -0.439 0.000 2.002 309 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 309 K C 2.115 178.516 176.600 -0.331 0.000 1.048 309 K CA 1.428 57.333 56.287 -0.636 0.000 0.930 309 K CB -0.179 31.984 32.500 -0.563 0.000 0.714 309 K HN 0.242 nan 8.250 nan 0.000 0.438 310 K N 0.149 120.473 120.400 -0.127 0.000 2.160 310 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 310 K C 2.106 178.589 176.600 -0.196 0.000 1.047 310 K CA 1.308 57.583 56.287 -0.020 0.000 0.930 310 K CB -0.063 32.464 32.500 0.046 0.000 0.720 310 K HN 0.109 nan 8.250 nan 0.000 0.450 311 M N 0.224 119.596 119.600 -0.379 0.000 2.254 311 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 311 M C 2.217 178.350 176.300 -0.279 0.000 1.066 311 M CA 1.190 56.268 55.300 -0.369 0.000 1.123 311 M CB -0.572 31.721 32.600 -0.512 0.000 1.388 311 M HN -0.062 nan 8.290 nan 0.000 0.425 312 V N 0.380 120.139 119.914 -0.258 0.000 2.379 312 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 312 V C 2.702 178.718 176.094 -0.130 0.000 1.044 312 V CA 1.654 63.841 62.300 -0.189 0.000 1.036 312 V CB -1.336 30.269 31.823 -0.364 0.000 0.664 312 V HN 0.450 nan 8.190 nan 0.000 0.453 313 A N 0.137 122.864 122.820 -0.155 0.000 1.933 313 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 313 A C 2.408 179.899 177.584 -0.155 0.000 1.175 313 A CA 2.051 53.971 52.037 -0.195 0.000 0.628 313 A CB -0.736 18.051 19.000 -0.356 0.000 0.814 313 A HN 0.559 nan 8.150 nan 0.000 0.444 314 A N -1.092 121.617 122.820 -0.185 0.000 1.933 314 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 314 A C 2.465 179.800 177.584 -0.414 0.000 1.175 314 A CA 2.078 53.985 52.037 -0.215 0.000 0.628 314 A CB -0.840 18.047 19.000 -0.188 0.000 0.814 314 A HN 0.486 nan 8.150 nan 0.000 0.444 315 S N -0.610 114.775 115.700 -0.525 0.000 2.368 315 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 315 S C 1.877 176.423 174.600 -0.091 0.000 1.029 315 S CA 1.180 59.123 58.200 -0.429 0.000 0.988 315 S CB -0.451 62.603 63.200 -0.243 0.000 0.838 315 S HN 0.497 nan 8.310 nan 0.000 0.462 316 I N 1.068 121.610 120.570 -0.048 0.000 2.226 316 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 316 I C 2.344 178.487 176.117 0.044 0.000 1.100 316 I CA 1.246 62.567 61.300 0.035 0.000 1.374 316 I CB -0.248 37.778 38.000 0.042 0.000 1.057 316 I HN 0.240 nan 8.210 nan 0.000 0.413 317 K N 0.084 120.483 120.400 -0.002 0.000 2.283 317 K HA -0.194 4.126 4.320 -0.000 0.000 0.202 317 K C 1.153 177.794 176.600 0.067 0.000 1.048 317 K CA 1.164 57.464 56.287 0.021 0.000 0.948 317 K CB -0.138 32.332 32.500 -0.050 0.000 0.742 317 K HN 0.170 nan 8.250 nan 0.000 0.458 318 D N -0.545 119.905 120.400 0.084 0.000 2.328 318 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 318 D C 0.503 176.888 176.300 0.142 0.000 1.072 318 D CA 0.491 54.579 54.000 0.146 0.000 0.850 318 D CB 0.310 41.281 40.800 0.284 0.000 0.922 318 D HN 0.276 nan 8.370 nan 0.000 0.516 319 G N 1.161 110.035 108.800 0.122 0.000 2.160 319 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 319 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 319 G C 0.097 175.090 174.900 0.154 0.000 1.022 319 G CA 0.348 45.526 45.100 0.129 0.000 0.741 319 G HN 0.485 nan 8.290 nan 0.000 0.508 320 E N 0.045 120.344 120.200 0.165 0.000 2.224 320 E HA 0.722 5.072 4.350 -0.000 0.000 0.265 320 E C 0.604 177.321 176.600 0.194 0.000 0.878 320 E CA -0.182 56.341 56.400 0.206 0.000 0.759 320 E CB 1.133 30.991 29.700 0.263 0.000 1.164 320 E HN 0.869 nan 8.360 nan 0.000 0.414 321 A N 2.943 125.887 122.820 0.207 0.000 2.406 321 A HA 0.426 4.745 4.320 -0.000 0.000 0.243 321 A C -0.492 177.250 177.584 0.263 0.000 1.082 321 A CA -0.380 51.790 52.037 0.221 0.000 0.786 321 A CB 0.689 19.809 19.000 0.200 0.000 1.029 321 A HN 0.442 nan 8.150 nan 0.000 0.495 322 V N 0.758 120.858 119.914 0.311 0.000 2.487 322 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 322 V C -0.531 175.822 176.094 0.432 0.000 1.028 322 V CA -0.421 62.092 62.300 0.356 0.000 0.860 322 V CB 1.365 33.399 31.823 0.352 0.000 0.991 322 V HN 0.951 nan 8.190 nan 0.000 0.427 323 W N 7.659 129.064 121.300 0.175 0.000 2.266 323 W HA 0.613 5.273 4.660 -0.000 0.000 0.317 323 W C -0.632 175.988 176.519 0.169 0.000 1.310 323 W CA -0.244 57.179 57.345 0.130 0.000 1.207 323 W CB 0.761 30.332 29.460 0.186 0.000 1.199 323 W HN 0.580 nan 8.180 nan 0.000 0.544 324 F N 4.553 124.331 119.950 -0.286 0.000 2.631 324 F HA 0.838 5.365 4.527 -0.000 0.000 0.308 324 F C -0.415 175.016 175.800 -0.616 0.000 1.097 324 F CA -1.505 56.324 58.000 -0.286 0.000 0.952 324 F CB 0.811 39.647 39.000 -0.273 0.000 1.307 324 F HN 0.491 nan 8.300 nan 0.000 0.450 325 G N 0.333 109.013 108.800 -0.200 0.000 2.416 325 G HA2 0.684 4.643 3.960 -0.000 0.000 0.329 325 G HA3 0.684 4.643 3.960 -0.000 0.000 0.329 325 G C -1.139 173.804 174.900 0.072 0.000 1.173 325 G CA -0.454 44.502 45.100 -0.240 0.000 0.929 325 G HN 1.591 nan 8.290 nan 0.000 0.475 326 C N -0.031 119.311 119.300 0.069 0.000 3.293 326 C HA 0.738 5.198 4.460 -0.000 0.000 0.362 326 C C -1.098 174.076 174.990 0.306 0.000 1.539 326 C CA -0.928 58.259 59.018 0.281 0.000 1.201 326 C CB 1.670 29.664 27.740 0.423 0.000 1.770 326 C HN 0.535 nan 8.230 nan 0.000 0.440 327 D N 0.787 121.413 120.400 0.376 0.000 2.540 327 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 327 D C 1.039 177.508 176.300 0.282 0.000 1.159 327 D CA 0.013 54.184 54.000 0.285 0.000 0.974 327 D CB 1.010 41.994 40.800 0.307 0.000 0.996 327 D HN 0.583 nan 8.370 nan 0.000 0.512 328 V N 3.453 123.479 119.914 0.187 0.000 2.453 328 V HA -0.188 3.931 4.120 -0.000 0.000 0.252 328 V C 2.015 178.015 176.094 -0.157 0.000 1.068 328 V CA 2.655 64.908 62.300 -0.078 0.000 1.070 328 V CB -0.390 31.221 31.823 -0.352 0.000 0.664 328 V HN 0.603 nan 8.190 nan 0.000 0.461 329 G N -0.298 108.521 108.800 0.031 0.000 2.448 329 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 329 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 329 G C 0.840 175.873 174.900 0.221 0.000 1.127 329 G CA 0.125 45.316 45.100 0.152 0.000 0.766 329 G HN 0.460 nan 8.290 nan 0.000 0.552 330 K N 1.114 121.585 120.400 0.118 0.000 2.401 330 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 330 K C -0.010 176.900 176.600 0.517 0.000 1.018 330 K CA -0.489 55.811 56.287 0.021 0.000 0.981 330 K CB 0.187 32.160 32.500 -0.878 0.000 0.933 330 K HN 0.419 nan 8.250 nan 0.000 0.477 331 H N 0.092 119.432 119.070 0.450 0.000 2.284 331 H HA -0.232 4.324 4.556 -0.000 0.000 0.322 331 H C -0.663 175.097 175.328 0.721 0.000 0.973 331 H CA 0.820 57.286 56.048 0.697 0.000 1.076 331 H CB -1.497 28.671 29.762 0.677 0.000 1.596 331 H HN 0.492 nan 8.280 nan 0.000 0.361 332 F N 0.404 120.647 119.950 0.490 0.000 2.593 332 F HA 0.540 5.067 4.527 0.000 0.000 0.320 332 F C -0.755 175.237 175.800 0.319 0.000 1.060 332 F CA -1.127 57.037 58.000 0.273 0.000 0.940 332 F CB 1.732 40.855 39.000 0.204 0.000 1.268 332 F HN 0.203 nan 8.300 nan 0.000 0.475 333 N N 2.884 121.221 118.700 -0.607 0.000 2.594 333 N HA 0.058 4.798 4.740 -0.000 0.000 0.280 333 N C -0.337 174.603 175.510 -0.950 0.000 1.156 333 N CA 0.028 52.760 53.050 -0.530 0.000 0.831 333 N CB 2.045 40.429 38.487 -0.172 0.000 1.379 333 N HN 0.752 nan 8.380 nan 0.000 0.536 334 S N 3.081 118.190 115.700 -0.985 0.000 2.359 334 S HA -0.113 4.356 4.470 -0.000 0.000 0.224 334 S C 1.542 175.973 174.600 -0.282 0.000 1.035 334 S CA 1.455 59.365 58.200 -0.483 0.000 1.018 334 S CB 0.171 63.403 63.200 0.054 0.000 0.876 334 S HN 0.621 nan 8.310 nan 0.000 0.448 335 K N 0.456 120.747 120.400 -0.182 0.000 2.002 335 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 335 K C 2.086 178.606 176.600 -0.134 0.000 1.048 335 K CA 1.529 57.742 56.287 -0.123 0.000 0.930 335 K CB -0.376 32.084 32.500 -0.067 0.000 0.714 335 K HN 0.373 nan 8.250 nan 0.000 0.438 336 L N -0.212 120.938 121.223 -0.122 0.000 2.313 336 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 336 L C 1.028 177.891 176.870 -0.013 0.000 1.119 336 L CA 0.561 55.370 54.840 -0.052 0.000 0.809 336 L CB -0.386 41.653 42.059 -0.033 0.000 0.933 336 L HN 0.516 nan 8.230 nan 0.000 0.449 337 G N 1.093 109.829 108.800 -0.106 0.000 2.256 337 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.272 337 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.272 337 G C -0.219 174.791 174.900 0.183 0.000 1.076 337 G CA -0.122 44.986 45.100 0.015 0.000 0.882 337 G HN 0.227 nan 8.290 nan 0.000 0.497 338 L N -0.051 121.211 121.223 0.065 0.000 2.365 338 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 338 L C -0.011 176.913 176.870 0.091 0.000 1.000 338 L CA -0.873 54.012 54.840 0.075 0.000 0.819 338 L CB 2.424 44.493 42.059 0.017 0.000 1.284 338 L HN 0.089 nan 8.230 nan 0.000 0.418 339 S N 1.834 117.524 115.700 -0.017 0.000 2.622 339 S HA 0.420 4.890 4.470 -0.000 0.000 0.283 339 S C -1.197 173.334 174.600 -0.115 0.000 1.197 339 S CA -0.569 57.415 58.200 -0.360 0.000 1.146 339 S CB 0.739 63.283 63.200 -1.095 0.000 1.007 339 S HN 0.549 nan 8.310 nan 0.000 0.478 340 D N 2.435 122.950 120.400 0.192 0.000 2.990 340 D HA 0.273 4.913 4.640 -0.000 0.000 0.227 340 D C 0.694 177.262 176.300 0.448 0.000 1.249 340 D CA -0.538 53.655 54.000 0.320 0.000 0.891 340 D CB 1.228 42.116 40.800 0.147 0.000 1.647 340 D HN 0.140 nan 8.370 nan 0.000 0.530 341 M N 1.813 121.657 119.600 0.407 0.000 2.460 341 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 341 M C 0.691 177.129 176.300 0.230 0.000 1.071 341 M CA 0.793 56.245 55.300 0.253 0.000 1.096 341 M CB -0.624 32.051 32.600 0.126 0.000 1.408 341 M HN 0.323 nan 8.290 nan 0.000 0.463 342 N N 0.016 118.832 118.700 0.194 0.000 2.238 342 N HA 0.054 4.794 4.740 -0.000 0.000 0.222 342 N C 1.310 176.873 175.510 0.088 0.000 1.133 342 N CA -0.007 53.130 53.050 0.144 0.000 0.854 342 N CB 0.559 39.103 38.487 0.095 0.000 1.041 342 N HN 0.203 nan 8.380 nan 0.000 0.510 343 L N -0.050 121.214 121.223 0.069 0.000 2.156 343 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 343 L C -0.335 176.273 176.870 -0.436 0.000 1.095 343 L CA 1.387 56.091 54.840 -0.227 0.000 0.770 343 L CB -0.163 41.687 42.059 -0.348 0.000 0.914 343 L HN 0.026 nan 8.230 nan 0.000 0.439 344 Y N -0.938 119.485 120.300 0.205 0.000 2.391 344 Y HA 0.319 4.869 4.550 -0.000 0.000 0.341 344 Y C -0.019 175.935 175.900 0.091 0.000 0.965 344 Y CA -1.159 56.986 58.100 0.075 0.000 1.067 344 Y CB 1.127 39.570 38.460 -0.028 0.000 1.199 344 Y HN -0.176 nan 8.280 nan 0.000 0.450 345 D N 2.443 122.930 120.400 0.144 0.000 2.741 345 D HA 0.080 4.719 4.640 -0.000 0.000 0.233 345 D C 0.578 176.939 176.300 0.102 0.000 1.160 345 D CA 0.340 54.410 54.000 0.117 0.000 1.003 345 D CB -0.042 40.789 40.800 0.051 0.000 1.064 345 D HN 0.795 nan 8.370 nan 0.000 0.503 346 H N 0.354 119.578 119.070 0.256 0.000 2.387 346 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 346 H C 1.731 177.225 175.328 0.277 0.000 1.090 346 H CA 1.226 57.469 56.048 0.326 0.000 1.332 346 H CB 0.534 30.484 29.762 0.314 0.000 1.386 346 H HN 0.348 nan 8.280 nan 0.000 0.516 347 E N 0.306 120.697 120.200 0.318 0.000 2.072 347 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 347 E C 2.155 178.844 176.600 0.148 0.000 0.985 347 E CA 0.738 57.269 56.400 0.220 0.000 0.801 347 E CB -0.080 29.722 29.700 0.170 0.000 0.750 347 E HN 0.384 nan 8.360 nan 0.000 0.452 348 L N 0.780 122.065 121.223 0.104 0.000 2.046 348 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 348 L C 2.240 179.102 176.870 -0.014 0.000 1.077 348 L CA 1.017 55.883 54.840 0.043 0.000 0.747 348 L CB 0.016 42.090 42.059 0.026 0.000 0.896 348 L HN 0.009 nan 8.230 nan 0.000 0.432 349 V N -0.831 119.035 119.914 -0.080 0.000 2.300 349 V HA -0.194 3.926 4.120 -0.000 0.000 0.241 349 V C 1.938 177.836 176.094 -0.326 0.000 1.034 349 V CA 1.731 63.852 62.300 -0.298 0.000 1.021 349 V CB -0.479 30.999 31.823 -0.575 0.000 0.662 349 V HN 0.313 nan 8.190 nan 0.000 0.458 350 F N 0.520 120.515 119.950 0.074 0.000 2.698 350 F HA 0.420 4.947 4.527 -0.000 0.000 0.295 350 F C 1.898 177.769 175.800 0.119 0.000 1.124 350 F CA 0.710 58.768 58.000 0.096 0.000 1.426 350 F CB -0.452 38.615 39.000 0.112 0.000 1.120 350 F HN 0.287 nan 8.300 nan 0.000 0.583 351 G N 1.154 110.105 108.800 0.253 0.000 2.147 351 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.244 351 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.244 351 G C -0.115 174.896 174.900 0.184 0.000 1.005 351 G CA 0.250 45.464 45.100 0.191 0.000 0.713 351 G HN 0.685 nan 8.290 nan 0.000 0.515 352 V N -3.375 116.671 119.914 0.220 0.000 3.007 352 V HA 0.934 5.054 4.120 -0.000 0.000 0.311 352 V C 0.002 176.193 176.094 0.163 0.000 1.120 352 V CA -0.168 62.227 62.300 0.157 0.000 0.980 352 V CB 1.835 33.730 31.823 0.121 0.000 1.033 352 V HN 1.129 nan 8.190 nan 0.000 0.429 353 S N 2.087 117.853 115.700 0.110 0.000 2.608 353 S HA 0.730 5.200 4.470 -0.000 0.000 0.291 353 S C 0.089 174.726 174.600 0.062 0.000 1.146 353 S CA -0.769 57.496 58.200 0.109 0.000 1.043 353 S CB 1.216 64.469 63.200 0.089 0.000 1.037 353 S HN 0.824 nan 8.310 nan 0.000 0.520 354 L N 3.516 124.777 121.223 0.062 0.000 3.122 354 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 354 L C 0.637 177.561 176.870 0.091 0.000 1.222 354 L CA 0.037 54.888 54.840 0.019 0.000 1.028 354 L CB 0.091 42.075 42.059 -0.124 0.000 1.386 354 L HN 0.589 nan 8.230 nan 0.000 0.578 355 K N 0.007 120.459 120.400 0.086 0.000 2.593 355 K HA 0.218 4.538 4.320 -0.000 0.000 0.208 355 K C 0.662 177.280 176.600 0.031 0.000 1.051 355 K CA -0.234 56.093 56.287 0.067 0.000 1.111 355 K CB 0.462 33.007 32.500 0.075 0.000 0.849 355 K HN 0.156 nan 8.250 nan 0.000 0.479 356 N N 0.819 119.531 118.700 0.020 0.000 2.368 356 N HA 0.068 4.808 4.740 -0.000 0.000 0.178 356 N C 0.565 176.064 175.510 -0.020 0.000 1.021 356 N CA 0.673 53.721 53.050 -0.002 0.000 0.875 356 N CB 0.253 38.734 38.487 -0.010 0.000 1.020 356 N HN 0.168 nan 8.380 nan 0.000 0.433 357 M N 2.368 121.956 119.600 -0.020 0.000 2.228 357 M HA 0.039 4.519 4.480 -0.000 0.000 0.351 357 M C 0.137 176.424 176.300 -0.021 0.000 1.233 357 M CA -0.222 55.059 55.300 -0.032 0.000 1.129 357 M CB 0.373 32.959 32.600 -0.022 0.000 1.604 357 M HN 0.137 nan 8.290 nan 0.000 0.457 358 N N 2.050 120.733 118.700 -0.028 0.000 2.448 358 N HA 0.226 4.966 4.740 -0.000 0.000 0.274 358 N C 0.282 175.770 175.510 -0.037 0.000 1.239 358 N CA -0.732 52.292 53.050 -0.043 0.000 0.982 358 N CB 0.569 39.035 38.487 -0.035 0.000 1.199 358 N HN 0.535 nan 8.380 nan 0.000 0.576 359 K N -0.829 119.523 120.400 -0.080 0.000 2.074 359 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 359 K C 1.714 178.340 176.600 0.044 0.000 1.048 359 K CA 1.840 58.088 56.287 -0.065 0.000 0.926 359 K CB -0.590 31.838 32.500 -0.120 0.000 0.713 359 K HN 0.632 nan 8.250 nan 0.000 0.444 360 A N 1.094 123.934 122.820 0.034 0.000 1.873 360 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 360 A C 1.841 179.482 177.584 0.095 0.000 1.186 360 A CA 1.682 53.749 52.037 0.051 0.000 0.616 360 A CB -0.464 18.550 19.000 0.023 0.000 0.823 360 A HN 0.471 nan 8.150 nan 0.000 0.442 361 E N -0.233 120.021 120.200 0.091 0.000 2.051 361 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 361 E C 2.283 179.011 176.600 0.214 0.000 0.991 361 E CA 1.204 57.693 56.400 0.148 0.000 0.799 361 E CB -0.256 29.439 29.700 -0.009 0.000 0.748 361 E HN 0.532 nan 8.360 nan 0.000 0.449 362 R N 0.329 120.913 120.500 0.139 0.000 2.105 362 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 362 R C 2.394 178.803 176.300 0.182 0.000 1.135 362 R CA 0.835 57.037 56.100 0.169 0.000 0.967 362 R CB -0.327 30.080 30.300 0.177 0.000 0.861 362 R HN 0.111 nan 8.270 nan 0.000 0.442 363 L N 0.391 121.705 121.223 0.152 0.000 2.072 363 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 363 L C 2.015 178.925 176.870 0.067 0.000 1.079 363 L CA 1.903 56.794 54.840 0.085 0.000 0.752 363 L CB -0.540 41.550 42.059 0.052 0.000 0.906 363 L HN 0.042 nan 8.230 nan 0.000 0.436 364 T N -0.806 113.809 114.554 0.102 0.000 2.812 364 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 364 T C 1.004 175.648 174.700 -0.093 0.000 1.042 364 T CA 1.209 63.312 62.100 0.004 0.000 1.140 364 T CB -0.296 68.584 68.868 0.021 0.000 0.870 364 T HN 0.140 nan 8.240 nan 0.000 0.445 365 F N 1.180 121.143 119.950 0.021 0.000 2.777 365 F HA 0.411 4.938 4.527 -0.000 0.000 0.291 365 F C 1.649 177.467 175.800 0.031 0.000 1.187 365 F CA -0.782 57.232 58.000 0.025 0.000 1.406 365 F CB -0.719 38.293 39.000 0.021 0.000 0.982 365 F HN 0.220 nan 8.300 nan 0.000 0.509 366 G N 1.025 109.900 108.800 0.124 0.000 2.283 366 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.280 366 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.280 366 G C 1.109 176.075 174.900 0.110 0.000 1.029 366 G CA 0.887 46.045 45.100 0.097 0.000 0.840 366 G HN 0.461 nan 8.290 nan 0.000 0.505 367 E N -0.368 119.914 120.200 0.137 0.000 2.364 367 E HA 0.391 4.741 4.350 -0.000 0.000 0.196 367 E C 0.950 177.636 176.600 0.144 0.000 0.990 367 E CA 1.104 57.582 56.400 0.129 0.000 0.886 367 E CB 0.352 30.136 29.700 0.139 0.000 0.866 367 E HN 0.641 nan 8.360 nan 0.000 0.493 368 S N -0.967 114.828 115.700 0.159 0.000 2.565 368 S HA 0.710 5.179 4.470 -0.000 0.000 0.269 368 S C -1.995 172.662 174.600 0.095 0.000 1.153 368 S CA -0.436 57.883 58.200 0.199 0.000 0.835 368 S CB 0.426 63.860 63.200 0.390 0.000 1.122 368 S HN 0.328 nan 8.310 nan 0.000 0.462 369 L N -0.152 121.102 121.223 0.052 0.000 3.176 369 L HA 0.621 4.961 4.340 -0.000 0.000 0.294 369 L C -0.883 175.922 176.870 -0.109 0.000 0.981 369 L CA -0.889 53.797 54.840 -0.258 0.000 1.015 369 L CB 0.695 42.663 42.059 -0.153 0.000 1.591 369 L HN 0.782 nan 8.230 nan 0.000 0.371 370 M N 1.092 120.573 119.600 -0.198 0.000 2.200 370 M HA 0.451 4.931 4.480 -0.000 0.000 0.355 370 M C 0.343 176.682 176.300 0.065 0.000 1.283 370 M CA 0.914 56.240 55.300 0.044 0.000 1.124 370 M CB 0.902 33.512 32.600 0.017 0.000 1.625 370 M HN 0.980 nan 8.290 nan 0.000 0.463 371 T N -0.150 114.471 114.554 0.111 0.000 2.993 371 T HA 0.219 4.569 4.350 -0.000 0.000 0.260 371 T C -0.132 174.662 174.700 0.157 0.000 0.939 371 T CA -0.169 61.997 62.100 0.110 0.000 0.886 371 T CB -0.002 68.932 68.868 0.110 0.000 1.209 371 T HN 0.802 nan 8.240 nan 0.000 0.518 372 H N 0.350 119.393 119.070 -0.046 0.000 3.012 372 H HA 0.747 5.303 4.556 -0.000 0.000 0.367 372 H C -1.695 173.430 175.328 -0.338 0.000 1.211 372 H CA -0.258 55.711 56.048 -0.132 0.000 1.139 372 H CB 1.883 31.568 29.762 -0.129 0.000 1.838 372 H HN 0.365 nan 8.280 nan 0.000 0.550 373 A N 4.364 126.618 122.820 -0.943 0.000 2.342 373 A HA 0.780 5.100 4.320 -0.000 0.000 0.323 373 A C -0.955 175.780 177.584 -1.414 0.000 1.125 373 A CA -0.586 50.737 52.037 -1.190 0.000 0.785 373 A CB 0.781 19.152 19.000 -1.049 0.000 1.221 373 A HN 0.683 nan 8.150 nan 0.000 0.463 374 M N 0.186 118.833 119.600 -1.589 0.000 2.948 374 M HA 0.493 4.973 4.480 -0.000 0.000 0.278 374 M C -0.959 174.748 176.300 -0.989 0.000 1.293 374 M CA -0.540 54.009 55.300 -1.252 0.000 0.777 374 M CB 2.515 34.405 32.600 -1.184 0.000 1.713 374 M HN 0.552 nan 8.290 nan 0.000 0.444 375 T N 0.872 115.141 114.554 -0.475 0.000 2.812 375 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 375 T C -1.040 173.712 174.700 0.087 0.000 0.990 375 T CA -0.409 61.638 62.100 -0.090 0.000 0.960 375 T CB 0.536 69.393 68.868 -0.019 0.000 0.948 375 T HN 0.259 nan 8.240 nan 0.000 0.438 376 F N 2.398 122.528 119.950 0.301 0.000 2.412 376 F HA 0.357 4.884 4.527 -0.000 0.000 0.348 376 F C 1.848 177.731 175.800 0.139 0.000 1.102 376 F CA -0.292 57.803 58.000 0.158 0.000 1.196 376 F CB 1.334 40.352 39.000 0.029 0.000 1.144 376 F HN 0.708 nan 8.300 nan 0.000 0.541 377 T N -0.403 114.343 114.554 0.319 0.000 3.087 377 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 377 T C -0.128 174.633 174.700 0.101 0.000 0.956 377 T CA 0.091 62.316 62.100 0.209 0.000 0.894 377 T CB 0.235 69.245 68.868 0.236 0.000 1.160 377 T HN 0.713 nan 8.240 nan 0.000 0.532 378 A N 0.112 122.950 122.820 0.031 0.000 2.586 378 A HA 0.823 5.142 4.320 -0.000 0.000 0.291 378 A C -1.788 175.729 177.584 -0.112 0.000 1.062 378 A CA -0.499 51.493 52.037 -0.076 0.000 0.666 378 A CB 1.565 20.426 19.000 -0.232 0.000 1.281 378 A HN 0.960 nan 8.150 nan 0.000 0.421 379 V N -0.036 119.859 119.914 -0.032 0.000 3.147 379 V HA 0.808 4.927 4.120 -0.000 0.000 0.299 379 V C -1.023 175.089 176.094 0.030 0.000 1.302 379 V CA -0.109 62.077 62.300 -0.190 0.000 1.015 379 V CB 2.430 33.830 31.823 -0.704 0.000 1.086 379 V HN 1.389 nan 8.190 nan 0.000 0.437 380 S N 3.147 118.815 115.700 -0.052 0.000 2.513 380 S HA 0.655 5.125 4.470 -0.000 0.000 0.299 380 S C -0.942 173.664 174.600 0.010 0.000 1.087 380 S CA -0.660 57.554 58.200 0.022 0.000 1.012 380 S CB 1.791 64.966 63.200 -0.043 0.000 1.044 380 S HN 0.806 nan 8.310 nan 0.000 0.485 381 E N 1.228 121.467 120.200 0.065 0.000 2.227 381 E HA 0.302 4.652 4.350 -0.000 0.000 0.268 381 E C -0.616 175.936 176.600 -0.081 0.000 0.990 381 E CA -0.799 55.589 56.400 -0.020 0.000 0.856 381 E CB 1.310 30.994 29.700 -0.027 0.000 1.159 381 E HN 0.342 nan 8.360 nan 0.000 0.401 382 K N 2.090 122.401 120.400 -0.149 0.000 2.276 382 K HA 0.028 4.348 4.320 -0.000 0.000 0.283 382 K C -0.564 175.975 176.600 -0.100 0.000 1.044 382 K CA -0.565 55.654 56.287 -0.112 0.000 0.944 382 K CB 0.519 32.946 32.500 -0.121 0.000 1.012 382 K HN 0.371 nan 8.250 nan 0.000 0.472 383 D N 3.579 123.937 120.400 -0.071 0.000 2.548 383 D HA -0.122 4.517 4.640 -0.000 0.000 0.231 383 D C 0.708 176.971 176.300 -0.062 0.000 1.142 383 D CA 1.263 55.229 54.000 -0.058 0.000 0.866 383 D CB 0.625 41.398 40.800 -0.046 0.000 1.190 383 D HN 0.867 nan 8.370 nan 0.000 0.469 384 D N 0.365 120.733 120.400 -0.053 0.000 2.462 384 D HA -0.230 4.410 4.640 -0.000 0.000 0.172 384 D C -0.468 175.790 176.300 -0.069 0.000 1.218 384 D CA 1.634 55.603 54.000 -0.052 0.000 1.131 384 D CB -0.545 40.229 40.800 -0.044 0.000 1.155 384 D HN 0.529 nan 8.370 nan 0.000 0.443 385 Q N 0.637 120.379 119.800 -0.097 0.000 2.288 385 Q HA 0.201 4.541 4.340 -0.000 0.000 0.258 385 Q C 0.509 176.409 176.000 -0.168 0.000 0.957 385 Q CA -0.121 55.602 55.803 -0.133 0.000 0.919 385 Q CB 1.251 29.888 28.738 -0.168 0.000 1.185 385 Q HN 0.314 nan 8.270 nan 0.000 0.408 386 D N 2.459 122.771 120.400 -0.147 0.000 2.077 386 D HA -0.093 4.546 4.640 -0.000 0.000 0.197 386 D C 0.994 177.152 176.300 -0.238 0.000 0.983 386 D CA 1.311 55.226 54.000 -0.141 0.000 0.841 386 D CB 0.048 40.796 40.800 -0.087 0.000 0.992 386 D HN 0.750 nan 8.370 nan 0.000 0.450 387 G N -0.184 108.454 108.800 -0.270 0.000 4.125 387 G HA2 0.490 4.450 3.960 -0.000 0.000 0.301 387 G HA3 0.490 4.450 3.960 -0.000 0.000 0.301 387 G C -0.386 174.048 174.900 -0.776 0.000 1.273 387 G CA -0.039 44.814 45.100 -0.411 0.000 1.095 387 G HN 0.347 nan 8.290 nan 0.000 0.582 388 A N 0.281 122.538 122.820 -0.940 0.000 2.350 388 A HA 0.920 5.240 4.320 -0.000 0.000 0.324 388 A C -1.218 175.720 177.584 -1.078 0.000 1.118 388 A CA -0.622 50.934 52.037 -0.802 0.000 0.783 388 A CB 1.391 20.177 19.000 -0.356 0.000 1.236 388 A HN 0.194 nan 8.150 nan 0.000 0.457 389 F N -0.150 119.741 119.950 -0.100 0.000 2.593 389 F HA 0.582 5.108 4.527 -0.000 0.000 0.320 389 F C 1.473 177.198 175.800 -0.124 0.000 1.060 389 F CA -0.033 57.852 58.000 -0.193 0.000 0.940 389 F CB 2.384 41.142 39.000 -0.404 0.000 1.268 389 F HN 0.617 nan 8.300 nan 0.000 0.475 390 T N -2.538 112.022 114.554 0.010 0.000 3.056 390 T HA 0.284 4.634 4.350 -0.000 0.000 0.241 390 T C 0.007 174.738 174.700 0.053 0.000 1.006 390 T CA 0.202 62.314 62.100 0.020 0.000 1.115 390 T CB 0.111 68.962 68.868 -0.028 0.000 0.939 390 T HN 0.638 nan 8.240 nan 0.000 0.462 391 K N -0.840 119.518 120.400 -0.071 0.000 2.579 391 K HA 0.574 4.894 4.320 -0.000 0.000 0.284 391 K C -2.251 174.295 176.600 -0.091 0.000 0.990 391 K CA -1.187 55.151 56.287 0.085 0.000 0.880 391 K CB 1.007 33.589 32.500 0.136 0.000 1.488 391 K HN 0.244 nan 8.250 nan 0.000 0.425 392 W N 0.737 122.236 121.300 0.331 0.000 2.864 392 W HA 0.541 5.201 4.660 -0.000 0.000 0.343 392 W C -0.422 176.144 176.519 0.078 0.000 1.109 392 W CA -0.765 56.680 57.345 0.168 0.000 1.192 392 W CB 1.787 31.262 29.460 0.025 0.000 1.426 392 W HN 0.571 nan 8.180 nan 0.000 0.529 393 R N 1.371 121.760 120.500 -0.185 0.000 2.407 393 R HA 0.754 5.094 4.340 -0.000 0.000 0.303 393 R C -1.563 174.838 176.300 0.169 0.000 0.981 393 R CA -0.459 55.420 56.100 -0.368 0.000 0.905 393 R CB 1.136 30.755 30.300 -1.134 0.000 1.099 393 R HN 0.448 nan 8.270 nan 0.000 0.459 394 V N 3.753 123.806 119.914 0.232 0.000 2.540 394 V HA 0.255 4.375 4.120 -0.000 0.000 0.302 394 V C -0.504 175.565 176.094 -0.041 0.000 1.035 394 V CA -0.820 61.564 62.300 0.140 0.000 0.873 394 V CB 1.591 33.455 31.823 0.067 0.000 0.992 394 V HN 0.820 nan 8.190 nan 0.000 0.428 395 E N 4.460 124.515 120.200 -0.241 0.000 2.130 395 E HA 0.313 4.663 4.350 -0.000 0.000 0.284 395 E C -0.329 175.967 176.600 -0.508 0.000 1.018 395 E CA -0.225 55.727 56.400 -0.747 0.000 0.817 395 E CB 0.840 30.262 29.700 -0.464 0.000 1.078 395 E HN 0.799 nan 8.360 nan 0.000 0.396 396 N N 1.787 120.171 118.700 -0.527 0.000 2.491 396 N HA 0.208 4.947 4.740 -0.000 0.000 0.279 396 N C -0.428 174.827 175.510 -0.424 0.000 1.236 396 N CA -0.402 52.330 53.050 -0.529 0.000 0.982 396 N CB 0.897 38.993 38.487 -0.651 0.000 1.194 396 N HN 0.449 nan 8.380 nan 0.000 0.582 397 S N -0.104 115.318 115.700 -0.464 0.000 2.668 397 S HA 0.276 4.746 4.470 -0.000 0.000 0.244 397 S C -0.955 173.583 174.600 -0.104 0.000 1.140 397 S CA -0.796 57.250 58.200 -0.256 0.000 1.134 397 S CB -0.336 62.710 63.200 -0.257 0.000 0.954 397 S HN 0.551 nan 8.310 nan 0.000 0.490 398 W N 2.125 123.254 121.300 -0.285 0.000 2.570 398 W HA 0.626 5.285 4.660 -0.000 0.000 0.410 398 W C 1.098 177.529 176.519 -0.147 0.000 0.889 398 W CA -0.618 56.561 57.345 -0.278 0.000 2.386 398 W CB -0.368 28.845 29.460 -0.412 0.000 1.228 398 W HN 0.775 nan 8.180 nan 0.000 0.692 399 G N 1.051 109.898 108.800 0.079 0.000 2.828 399 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.463 399 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.463 399 G C 0.587 175.557 174.900 0.118 0.000 1.394 399 G CA 0.083 45.228 45.100 0.074 0.000 0.862 399 G HN 0.259 nan 8.290 nan 0.000 0.540 400 E N -0.732 119.525 120.200 0.095 0.000 2.435 400 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 400 E C 1.188 177.842 176.600 0.090 0.000 1.029 400 E CA 0.794 57.254 56.400 0.099 0.000 0.865 400 E CB 0.016 29.757 29.700 0.069 0.000 0.833 400 E HN 0.452 nan 8.360 nan 0.000 0.510 401 D N -0.001 120.456 120.400 0.094 0.000 2.349 401 D HA -0.070 4.570 4.640 -0.000 0.000 0.224 401 D C 0.304 176.671 176.300 0.111 0.000 1.029 401 D CA 0.448 54.490 54.000 0.071 0.000 0.879 401 D CB -0.042 40.787 40.800 0.047 0.000 0.906 401 D HN 0.296 nan 8.370 nan 0.000 0.528 402 H N 0.319 119.438 119.070 0.081 0.000 2.467 402 H HA 0.395 4.951 4.556 -0.000 0.000 0.331 402 H C 1.142 176.533 175.328 0.105 0.000 1.120 402 H CA 0.596 56.720 56.048 0.127 0.000 1.270 402 H CB 1.139 31.055 29.762 0.256 0.000 1.466 402 H HN 0.148 nan 8.280 nan 0.000 0.504 403 G N 3.419 111.810 108.800 -0.681 0.000 2.627 403 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.312 403 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.312 403 G C 0.082 174.893 174.900 -0.148 0.000 1.299 403 G CA 0.601 45.418 45.100 -0.472 0.000 0.989 403 G HN 0.932 nan 8.290 nan 0.000 0.547 404 H N 2.323 121.299 119.070 -0.157 0.000 2.914 404 H HA 0.236 4.792 4.556 -0.000 0.000 0.264 404 H C 0.473 175.818 175.328 0.028 0.000 1.433 404 H CA 0.091 56.037 56.048 -0.170 0.000 1.342 404 H CB -0.373 29.087 29.762 -0.503 0.000 1.582 404 H HN 0.444 nan 8.280 nan 0.000 0.525 405 K N 3.148 123.489 120.400 -0.100 0.000 3.156 405 K HA -0.203 4.117 4.320 -0.000 0.000 0.266 405 K C 0.996 177.740 176.600 0.239 0.000 0.966 405 K CA 0.915 57.221 56.287 0.032 0.000 0.719 405 K CB -1.949 30.535 32.500 -0.027 0.000 1.333 405 K HN 1.075 nan 8.250 nan 0.000 0.468 406 G N -1.756 107.180 108.800 0.227 0.000 2.176 406 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 406 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 406 G C -0.081 174.889 174.900 0.117 0.000 0.979 406 G CA 0.573 45.817 45.100 0.241 0.000 0.641 406 G HN 0.373 nan 8.290 nan 0.000 0.530 407 Y N -0.612 119.792 120.300 0.173 0.000 2.528 407 Y HA 0.778 5.328 4.550 -0.000 0.000 0.335 407 Y C 0.790 176.824 175.900 0.224 0.000 1.093 407 Y CA -1.103 57.109 58.100 0.187 0.000 1.134 407 Y CB 1.527 40.109 38.460 0.203 0.000 1.253 407 Y HN 0.107 nan 8.280 nan 0.000 0.478 408 L N 1.398 122.842 121.223 0.367 0.000 2.301 408 L HA 0.602 4.942 4.340 -0.000 0.000 0.264 408 L C -1.148 175.952 176.870 0.383 0.000 1.016 408 L CA -1.009 54.038 54.840 0.345 0.000 0.821 408 L CB 2.139 44.332 42.059 0.224 0.000 1.346 408 L HN 0.627 nan 8.230 nan 0.000 0.429 409 C N 3.385 122.872 119.300 0.312 0.000 2.316 409 C HA 0.577 5.037 4.460 -0.000 0.000 0.324 409 C C -0.099 175.002 174.990 0.185 0.000 1.226 409 C CA -0.599 58.565 59.018 0.242 0.000 1.450 409 C CB 0.387 28.025 27.740 -0.171 0.000 2.123 409 C HN 0.825 nan 8.230 nan 0.000 0.454 410 M N 7.203 126.969 119.600 0.277 0.000 2.149 410 M HA 0.375 4.855 4.480 -0.000 0.000 0.342 410 M C 0.561 177.119 176.300 0.430 0.000 1.068 410 M CA 0.082 55.528 55.300 0.244 0.000 0.991 410 M CB 1.622 34.362 32.600 0.233 0.000 1.596 410 M HN 0.897 nan 8.290 nan 0.000 0.439 411 T N 0.129 114.906 114.554 0.371 0.000 2.898 411 T HA 0.079 4.429 4.350 -0.000 0.000 0.301 411 T C 0.617 175.649 174.700 0.554 0.000 1.049 411 T CA -0.244 62.091 62.100 0.392 0.000 1.095 411 T CB 0.947 69.989 68.868 0.289 0.000 0.976 411 T HN 0.778 nan 8.240 nan 0.000 0.539 412 D N 0.526 121.227 120.400 0.502 0.000 2.178 412 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 412 D C 1.926 178.461 176.300 0.392 0.000 0.980 412 D CA 1.476 55.815 54.000 0.565 0.000 0.842 412 D CB 0.028 41.080 40.800 0.419 0.000 0.948 412 D HN 0.799 nan 8.370 nan 0.000 0.472 413 E N -0.789 119.592 120.200 0.301 0.000 2.051 413 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 413 E C 1.777 178.520 176.600 0.237 0.000 0.991 413 E CA 0.837 57.361 56.400 0.206 0.000 0.799 413 E CB -0.346 29.453 29.700 0.164 0.000 0.748 413 E HN 0.489 nan 8.360 nan 0.000 0.449 414 W N 1.038 122.459 121.300 0.202 0.000 2.338 414 W HA -0.210 4.450 4.660 0.000 0.000 0.304 414 W C 1.991 178.641 176.519 0.219 0.000 1.212 414 W CA 1.497 58.983 57.345 0.235 0.000 1.264 414 W CB -0.371 29.257 29.460 0.281 0.000 1.142 414 W HN 0.028 nan 8.180 nan 0.000 0.512 415 F N 0.488 120.648 119.950 0.351 0.000 2.095 415 F HA -0.336 4.191 4.527 -0.000 0.000 0.298 415 F C 2.491 178.215 175.800 -0.127 0.000 1.104 415 F CA 2.066 60.119 58.000 0.090 0.000 1.232 415 F CB -0.497 38.436 39.000 -0.112 0.000 0.987 415 F HN -0.286 nan 8.300 nan 0.000 0.475 416 S N 0.136 115.957 115.700 0.202 0.000 2.359 416 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 416 S C 1.735 176.205 174.600 -0.216 0.000 1.035 416 S CA 1.498 59.694 58.200 -0.007 0.000 1.018 416 S CB -0.314 62.867 63.200 -0.032 0.000 0.876 416 S HN 0.426 nan 8.310 nan 0.000 0.448 417 E N 0.058 120.021 120.200 -0.395 0.000 2.076 417 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 417 E C 0.895 176.715 176.600 -1.300 0.000 0.979 417 E CA 1.072 56.966 56.400 -0.843 0.000 0.807 417 E CB -0.146 28.933 29.700 -1.035 0.000 0.761 417 E HN 0.707 nan 8.360 nan 0.000 0.454 418 Y N -0.512 119.277 120.300 -0.851 0.000 2.588 418 Y HA 0.214 4.764 4.550 -0.000 0.000 0.247 418 Y C 0.339 175.741 175.900 -0.829 0.000 1.157 418 Y CA -0.367 57.120 58.100 -1.022 0.000 1.215 418 Y CB 1.241 38.854 38.460 -1.411 0.000 1.245 418 Y HN -0.275 nan 8.280 nan 0.000 0.534 419 V N 0.738 120.353 119.914 -0.498 0.000 2.465 419 V HA 0.027 4.147 4.120 -0.000 0.000 0.279 419 V C -0.088 175.787 176.094 -0.365 0.000 1.045 419 V CA 0.172 62.298 62.300 -0.290 0.000 0.938 419 V CB 0.723 32.257 31.823 -0.482 0.000 0.986 419 V HN 0.349 nan 8.190 nan 0.000 0.467 420 Y N 2.269 122.591 120.300 0.036 0.000 2.426 420 Y HA 0.311 4.861 4.550 -0.000 0.000 0.249 420 Y C 0.942 176.854 175.900 0.020 0.000 1.103 420 Y CA -0.180 57.928 58.100 0.013 0.000 1.256 420 Y CB 0.891 39.344 38.460 -0.011 0.000 1.208 420 Y HN 0.713 nan 8.280 nan 0.000 0.519 421 E N 0.301 120.621 120.200 0.199 0.000 2.380 421 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 421 E C -1.874 174.885 176.600 0.265 0.000 0.999 421 E CA -0.922 55.598 56.400 0.200 0.000 0.800 421 E CB 2.036 31.846 29.700 0.182 0.000 1.228 421 E HN -0.094 nan 8.360 nan 0.000 0.436 422 V N -0.484 119.577 119.914 0.245 0.000 3.130 422 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 422 V C -1.368 174.827 176.094 0.168 0.000 1.158 422 V CA -0.704 61.756 62.300 0.268 0.000 1.029 422 V CB 1.903 33.826 31.823 0.166 0.000 1.057 422 V HN 0.534 nan 8.190 nan 0.000 0.436 423 V N 2.963 122.949 119.914 0.121 0.000 2.525 423 V HA 0.765 4.885 4.120 -0.000 0.000 0.299 423 V C -0.172 175.848 176.094 -0.124 0.000 1.034 423 V CA 0.084 62.269 62.300 -0.192 0.000 0.863 423 V CB 1.581 32.986 31.823 -0.696 0.000 0.999 423 V HN 1.310 nan 8.190 nan 0.000 0.423 424 V N 1.056 120.901 119.914 -0.114 0.000 3.102 424 V HA 0.722 4.841 4.120 -0.000 0.000 0.312 424 V C -0.472 175.626 176.094 0.007 0.000 1.135 424 V CA -0.990 61.302 62.300 -0.014 0.000 1.022 424 V CB 2.118 33.939 31.823 -0.003 0.000 1.056 424 V HN 0.749 nan 8.190 nan 0.000 0.436 425 D N 0.433 120.914 120.400 0.136 0.000 2.372 425 D HA 0.256 4.895 4.640 -0.000 0.000 0.243 425 D C 1.285 177.621 176.300 0.059 0.000 1.121 425 D CA 0.081 54.127 54.000 0.078 0.000 0.898 425 D CB 1.239 42.094 40.800 0.093 0.000 1.202 425 D HN 0.645 nan 8.370 nan 0.000 0.428 426 R N 1.701 122.199 120.500 -0.003 0.000 2.113 426 R HA -0.264 4.076 4.340 -0.000 0.000 0.244 426 R C 1.978 178.260 176.300 -0.030 0.000 1.142 426 R CA 2.275 58.374 56.100 -0.002 0.000 0.953 426 R CB -0.163 30.128 30.300 -0.014 0.000 0.860 426 R HN 0.589 nan 8.270 nan 0.000 0.438 427 K N -0.840 119.486 120.400 -0.123 0.000 2.366 427 K HA -0.202 4.118 4.320 -0.000 0.000 0.202 427 K C 1.090 177.527 176.600 -0.272 0.000 1.045 427 K CA 1.999 58.151 56.287 -0.226 0.000 0.934 427 K CB -0.259 32.038 32.500 -0.338 0.000 0.746 427 K HN 0.447 nan 8.250 nan 0.000 0.470 428 H N -0.084 119.001 119.070 0.026 0.000 2.592 428 H HA 0.181 4.737 4.556 -0.000 0.000 0.265 428 H C -0.059 175.303 175.328 0.058 0.000 0.955 428 H CA 0.059 56.124 56.048 0.027 0.000 1.175 428 H CB 0.501 30.264 29.762 0.001 0.000 1.433 428 H HN -0.007 nan 8.280 nan 0.000 0.537 429 V N 3.562 123.579 119.914 0.170 0.000 2.465 429 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 429 V C -2.034 174.158 176.094 0.164 0.000 1.045 429 V CA -1.878 60.553 62.300 0.218 0.000 0.938 429 V CB 1.420 33.368 31.823 0.209 0.000 0.986 429 V HN -0.003 nan 8.190 nan 0.000 0.467 430 P HA 0.114 nan 4.420 nan 0.000 0.268 430 P C 0.879 178.215 177.300 0.059 0.000 1.205 430 P CA -0.133 63.028 63.100 0.101 0.000 0.771 430 P CB 0.657 32.411 31.700 0.090 0.000 0.858 431 E N 2.701 122.922 120.200 0.035 0.000 2.114 431 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 431 E C 1.586 178.190 176.600 0.007 0.000 1.008 431 E CA 1.706 58.117 56.400 0.020 0.000 0.810 431 E CB -0.351 29.356 29.700 0.012 0.000 0.739 431 E HN 0.675 nan 8.360 nan 0.000 0.456 432 E N 0.535 120.731 120.200 -0.006 0.000 2.171 432 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 432 E C 2.131 178.708 176.600 -0.039 0.000 0.997 432 E CA 1.462 57.846 56.400 -0.025 0.000 0.810 432 E CB -0.287 29.389 29.700 -0.039 0.000 0.738 432 E HN 0.095 nan 8.360 nan 0.000 0.467 433 V N 1.550 121.438 119.914 -0.043 0.000 2.379 433 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 433 V C 2.409 178.513 176.094 0.018 0.000 1.035 433 V CA 0.969 63.240 62.300 -0.048 0.000 1.035 433 V CB -0.405 31.369 31.823 -0.082 0.000 0.673 433 V HN 0.219 nan 8.190 nan 0.000 0.457 434 L N 0.563 121.810 121.223 0.039 0.000 2.261 434 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 434 L C 2.657 179.541 176.870 0.023 0.000 1.114 434 L CA 1.327 56.192 54.840 0.042 0.000 0.777 434 L CB -0.754 41.328 42.059 0.039 0.000 0.910 434 L HN 0.389 nan 8.230 nan 0.000 0.440 435 A N -0.187 122.638 122.820 0.009 0.000 1.933 435 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 435 A C 2.299 179.881 177.584 -0.003 0.000 1.175 435 A CA 1.534 53.571 52.037 -0.001 0.000 0.628 435 A CB -0.731 18.264 19.000 -0.008 0.000 0.814 435 A HN 0.197 nan 8.150 nan 0.000 0.444 436 V N 0.012 119.926 119.914 0.000 0.000 2.546 436 V HA -0.281 3.839 4.120 -0.000 0.000 0.254 436 V C 2.357 178.451 176.094 0.000 0.000 1.076 436 V CA 1.885 64.185 62.300 -0.001 0.000 1.087 436 V CB -0.928 30.906 31.823 0.018 0.000 0.674 436 V HN 0.503 nan 8.190 nan 0.000 0.470 437 L N -0.302 120.929 121.223 0.013 0.000 2.265 437 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 437 L C 2.356 179.221 176.870 -0.007 0.000 1.117 437 L CA 1.511 56.358 54.840 0.011 0.000 0.782 437 L CB -0.826 41.247 42.059 0.024 0.000 0.914 437 L HN 0.311 nan 8.230 nan 0.000 0.441 438 E N 0.033 120.226 120.200 -0.012 0.000 2.371 438 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 438 E C 0.915 177.496 176.600 -0.031 0.000 1.012 438 E CA 0.110 56.499 56.400 -0.019 0.000 0.860 438 E CB -0.134 29.557 29.700 -0.016 0.000 0.811 438 E HN 0.690 nan 8.360 nan 0.000 0.502 439 Q N 0.854 120.630 119.800 -0.039 0.000 2.407 439 Q HA 0.237 4.577 4.340 -0.000 0.000 0.214 439 Q C -0.044 175.915 176.000 -0.069 0.000 1.043 439 Q CA -0.513 55.257 55.803 -0.055 0.000 0.983 439 Q CB 0.485 29.183 28.738 -0.066 0.000 1.211 439 Q HN -0.297 nan 8.270 nan 0.000 0.564 440 E N 2.146 122.298 120.200 -0.081 0.000 2.257 440 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 440 E C -2.208 174.316 176.600 -0.126 0.000 1.049 440 E CA -2.144 54.202 56.400 -0.090 0.000 0.876 440 E CB 0.580 30.230 29.700 -0.083 0.000 1.035 440 E HN 0.346 nan 8.360 nan 0.000 0.419 441 P HA 0.080 nan 4.420 nan 0.000 0.271 441 P C -0.345 176.844 177.300 -0.184 0.000 1.216 441 P CA 0.058 63.062 63.100 -0.160 0.000 0.771 441 P CB 0.584 32.213 31.700 -0.118 0.000 0.864 442 I N 4.026 124.427 120.570 -0.283 0.000 2.471 442 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 442 I C 1.001 177.050 176.117 -0.115 0.000 1.079 442 I CA -0.445 60.714 61.300 -0.235 0.000 1.398 442 I CB 0.254 38.020 38.000 -0.390 0.000 1.403 442 I HN 0.155 nan 8.210 nan 0.000 0.530 443 I N 7.431 127.943 120.570 -0.097 0.000 2.352 443 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 443 I C 0.001 176.066 176.117 -0.085 0.000 1.036 443 I CA -0.235 61.008 61.300 -0.095 0.000 1.336 443 I CB 0.468 38.399 38.000 -0.115 0.000 1.407 443 I HN 0.354 nan 8.210 nan 0.000 0.497 444 L N 7.654 128.821 121.223 -0.093 0.000 2.344 444 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 444 L C -2.296 174.412 176.870 -0.269 0.000 1.035 444 L CA -2.072 52.690 54.840 -0.130 0.000 0.807 444 L CB 1.097 43.112 42.059 -0.074 0.000 1.237 444 L HN 0.254 nan 8.230 nan 0.000 0.442 445 P HA -0.004 nan 4.420 nan 0.000 0.267 445 P C 0.124 176.896 177.300 -0.881 0.000 1.200 445 P CA 0.035 62.590 63.100 -0.908 0.000 0.772 445 P CB 0.780 31.564 31.700 -1.526 0.000 0.855 446 A N 2.949 125.299 122.820 -0.782 0.000 1.958 446 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 446 A C 1.397 178.510 177.584 -0.785 0.000 1.178 446 A CA 1.887 53.657 52.037 -0.446 0.000 0.642 446 A CB -1.575 17.371 19.000 -0.090 0.000 0.816 446 A HN 0.852 nan 8.150 nan 0.000 0.453 447 W N -0.061 120.725 121.300 -0.856 0.000 3.405 447 W HA 0.452 5.112 4.660 -0.000 0.000 0.300 447 W C -0.117 176.214 176.519 -0.313 0.000 1.286 447 W CA -0.928 55.854 57.345 -0.939 0.000 1.762 447 W CB -1.101 27.914 29.460 -0.740 0.000 1.087 447 W HN 0.238 nan 8.180 nan 0.000 0.703 448 D N 2.530 122.687 120.400 -0.405 0.000 2.414 448 D HA -0.013 4.627 4.640 -0.000 0.000 0.242 448 D C -0.621 175.668 176.300 -0.019 0.000 1.129 448 D CA -1.120 52.785 54.000 -0.159 0.000 0.885 448 D CB 1.405 42.105 40.800 -0.168 0.000 1.198 448 D HN -0.163 nan 8.370 nan 0.000 0.437 449 P HA -0.152 nan 4.420 nan 0.000 0.225 449 P C 1.000 178.267 177.300 -0.055 0.000 1.148 449 P CA 0.752 63.847 63.100 -0.007 0.000 0.779 449 P CB 0.150 31.830 31.700 -0.033 0.000 0.780 450 M N -0.961 118.621 119.600 -0.029 0.000 2.619 450 M HA 0.119 4.599 4.480 -0.000 0.000 0.251 450 M C 1.683 178.051 176.300 0.113 0.000 1.106 450 M CA 0.653 55.922 55.300 -0.051 0.000 1.086 450 M CB -1.308 31.275 32.600 -0.028 0.000 1.465 450 M HN -0.065 nan 8.290 nan 0.000 0.506 451 G N -0.977 107.918 108.800 0.158 0.000 3.605 451 G HA2 0.353 4.312 3.960 -0.000 0.000 0.277 451 G HA3 0.353 4.312 3.960 -0.000 0.000 0.277 451 G C 1.403 176.402 174.900 0.166 0.000 1.093 451 G CA 0.543 45.780 45.100 0.229 0.000 0.821 451 G HN 0.411 nan 8.290 nan 0.000 0.532 452 A N 0.682 123.559 122.820 0.095 0.000 2.038 452 A HA -0.115 4.205 4.320 -0.000 0.000 0.224 452 A C 1.417 179.051 177.584 0.084 0.000 1.190 452 A CA 1.025 53.104 52.037 0.070 0.000 0.668 452 A CB -0.466 18.528 19.000 -0.010 0.000 0.820 452 A HN 1.030 nan 8.150 nan 0.000 0.474 453 L N -3.116 118.151 121.223 0.074 0.000 2.975 453 L HA -0.160 4.180 4.340 -0.000 0.000 0.628 453 L C 0.291 177.147 176.870 -0.024 0.000 1.006 453 L CA -0.034 54.806 54.840 -0.000 0.000 1.321 453 L CB -1.603 40.458 42.059 0.002 0.000 1.705 453 L HN 0.719 nan 8.230 nan 0.000 0.822 454 A N 0.000 122.798 122.820 -0.036 0.000 2.254 454 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 454 A CA 0.000 52.041 52.037 0.007 0.000 0.836 454 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 454 A HN 0.000 nan 8.150 nan 0.000 0.486