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 2x06_1_F DATA FIRST_RESID 2 DATA SEQUENCE ILKPENEKKL IIDVLKKFGV PEEDAKITAD VFVDADLKGF TSHGIGRFPQ DATA SEQUENCE YITALKLGNI NPKPDIKIVK ESPATAVIDG DLGLGQVVGK KAXELAIKKA DATA SEQUENCE KNVGVGVVAT RNANHFGIAG YYSELAXNQD XIGITITNTE PAXAPFGGKE DATA SEQUENCE KILGTNPIAI AFKGNKYKFS LDXATASIAR GKILEALRKK IKIPEGCAVD DATA SEQUENCE KDGKPTTDPA KALEGCILPF GGPKGYGLAL AIEXLSAIGG AEVGTKVKGT DATA SEQUENCE ANPEERCTKG DLFIAINPEF FXGKEEFKRK VDELLDEIKN SEPAEGFEIL DATA SEQUENCE IPGEIEERNK XKRKDGFEID KNLYNQLKEI CNELGLNIED YIE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.014 176.117 -0.171 0.000 1.063 2 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 2 I CB 0.000 37.941 38.000 -0.099 0.000 1.214 3 L N 6.228 127.242 121.223 -0.348 0.000 2.325 3 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 3 L C -0.450 176.020 176.870 -0.666 0.000 1.004 3 L CA -0.116 54.461 54.840 -0.438 0.000 0.823 3 L CB 1.185 42.988 42.059 -0.427 0.000 1.236 3 L HN 0.460 nan 8.230 nan 0.000 0.415 4 K N 6.436 126.631 120.400 -0.341 0.000 2.172 4 K HA 0.365 4.685 4.320 -0.000 0.000 0.276 4 K C -1.881 174.630 176.600 -0.148 0.000 1.013 4 K CA -1.601 54.543 56.287 -0.239 0.000 0.913 4 K CB 1.321 33.754 32.500 -0.112 0.000 1.055 4 K HN 0.371 nan 8.250 nan 0.000 0.461 5 P HA -0.255 nan 4.420 nan 0.000 0.216 5 P C 0.385 177.705 177.300 0.033 0.000 1.157 5 P CA 1.581 64.727 63.100 0.077 0.000 0.880 5 P CB 0.256 32.026 31.700 0.117 0.000 0.791 6 E N -0.679 119.530 120.200 0.016 0.000 2.085 6 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 6 E C 1.791 178.404 176.600 0.022 0.000 0.994 6 E CA 1.194 57.605 56.400 0.017 0.000 0.801 6 E CB -1.013 28.694 29.700 0.012 0.000 0.743 6 E HN 0.309 nan 8.360 nan 0.000 0.453 7 N N 0.688 119.398 118.700 0.018 0.000 2.331 7 N HA -0.152 4.588 4.740 -0.000 0.000 0.180 7 N C 1.665 177.200 175.510 0.043 0.000 1.019 7 N CA 0.852 53.941 53.050 0.065 0.000 0.881 7 N CB -0.026 38.496 38.487 0.060 0.000 0.972 7 N HN 0.360 nan 8.380 nan 0.000 0.435 8 E N 1.503 121.693 120.200 -0.016 0.000 2.047 8 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 8 E C 1.791 178.314 176.600 -0.129 0.000 0.987 8 E CA 0.881 57.238 56.400 -0.071 0.000 0.799 8 E CB 0.166 29.868 29.700 0.002 0.000 0.752 8 E HN 0.149 nan 8.360 nan 0.000 0.449 9 K N 0.634 120.996 120.400 -0.063 0.000 2.044 9 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 9 K C 2.248 178.799 176.600 -0.082 0.000 1.049 9 K CA 1.516 57.761 56.287 -0.070 0.000 0.927 9 K CB -0.036 32.455 32.500 -0.015 0.000 0.713 9 K HN 0.017 nan 8.250 nan 0.000 0.443 10 K N 0.515 120.906 120.400 -0.015 0.000 2.032 10 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 10 K C 2.145 178.689 176.600 -0.094 0.000 1.048 10 K CA 1.165 57.484 56.287 0.055 0.000 0.927 10 K CB -0.280 32.358 32.500 0.231 0.000 0.712 10 K HN 0.034 nan 8.250 nan 0.000 0.441 11 L N 1.852 122.870 121.223 -0.342 0.000 1.971 11 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 11 L C 1.948 178.525 176.870 -0.488 0.000 1.072 11 L CA 1.765 56.121 54.840 -0.808 0.000 0.758 11 L CB -0.544 41.115 42.059 -0.667 0.000 0.889 11 L HN 0.192 nan 8.230 nan 0.000 0.433 12 I N -1.020 119.261 120.570 -0.480 0.000 2.394 12 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 12 I C 2.395 178.384 176.117 -0.213 0.000 1.136 12 I CA 1.206 62.168 61.300 -0.564 0.000 1.425 12 I CB -0.223 37.295 38.000 -0.803 0.000 1.079 12 I HN 0.302 nan 8.210 nan 0.000 0.425 13 I N 0.502 120.990 120.570 -0.137 0.000 2.286 13 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 13 I C 1.922 178.050 176.117 0.018 0.000 1.104 13 I CA 1.213 62.495 61.300 -0.029 0.000 1.397 13 I CB -0.407 37.588 38.000 -0.008 0.000 1.072 13 I HN 0.184 nan 8.210 nan 0.000 0.417 14 D N 0.430 120.831 120.400 0.001 0.000 2.219 14 D HA -0.101 4.538 4.640 -0.000 0.000 0.205 14 D C 2.294 178.640 176.300 0.077 0.000 0.970 14 D CA 1.012 55.042 54.000 0.049 0.000 0.851 14 D CB 0.021 40.870 40.800 0.083 0.000 0.943 14 D HN 0.164 nan 8.370 nan 0.000 0.488 15 V N 0.714 120.680 119.914 0.087 0.000 2.331 15 V HA -0.106 4.014 4.120 -0.000 0.000 0.242 15 V C 2.613 178.910 176.094 0.338 0.000 1.034 15 V CA 0.732 63.164 62.300 0.220 0.000 1.027 15 V CB -0.319 31.681 31.823 0.295 0.000 0.667 15 V HN 0.143 nan 8.190 nan 0.000 0.457 16 L N 0.207 121.591 121.223 0.269 0.000 2.079 16 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 16 L C 2.572 179.585 176.870 0.238 0.000 1.081 16 L CA 1.969 56.962 54.840 0.256 0.000 0.752 16 L CB -0.637 41.534 42.059 0.186 0.000 0.896 16 L HN 0.347 nan 8.230 nan 0.000 0.433 17 K N 0.336 120.835 120.400 0.164 0.000 2.063 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 17 K C 2.140 178.805 176.600 0.109 0.000 1.048 17 K CA 1.283 57.641 56.287 0.119 0.000 0.928 17 K CB 0.110 32.659 32.500 0.082 0.000 0.713 17 K HN 0.053 nan 8.250 nan 0.000 0.442 18 K N -0.058 120.407 120.400 0.108 0.000 2.209 18 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 18 K C 1.664 178.206 176.600 -0.097 0.000 1.048 18 K CA 1.215 57.493 56.287 -0.015 0.000 0.940 18 K CB -0.181 32.275 32.500 -0.073 0.000 0.729 18 K HN 0.239 nan 8.250 nan 0.000 0.451 19 F N -0.198 119.769 119.950 0.029 0.000 2.765 19 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 19 F C 1.429 177.245 175.800 0.027 0.000 1.111 19 F CA 0.579 58.593 58.000 0.023 0.000 1.359 19 F CB 0.462 39.476 39.000 0.024 0.000 1.097 19 F HN 0.224 nan 8.300 nan 0.000 0.577 20 G N -0.098 108.795 108.800 0.155 0.000 2.179 20 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 20 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 20 G C 0.004 174.968 174.900 0.106 0.000 0.990 20 G CA -0.105 45.057 45.100 0.105 0.000 0.646 20 G HN 0.051 nan 8.290 nan 0.000 0.517 21 V N 2.759 122.753 119.914 0.133 0.000 2.479 21 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 21 V C -1.115 175.033 176.094 0.089 0.000 1.031 21 V CA -0.911 61.456 62.300 0.113 0.000 1.038 21 V CB 0.964 32.866 31.823 0.132 0.000 0.981 21 V HN 0.170 nan 8.190 nan 0.000 0.478 22 P HA 0.042 nan 4.420 nan 0.000 0.268 22 P C 0.888 178.224 177.300 0.060 0.000 1.208 22 P CA -0.044 63.091 63.100 0.059 0.000 0.777 22 P CB 0.777 32.508 31.700 0.052 0.000 0.875 23 E N 1.343 121.574 120.200 0.051 0.000 2.058 23 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 23 E C 1.316 177.944 176.600 0.047 0.000 0.997 23 E CA 1.426 57.855 56.400 0.048 0.000 0.801 23 E CB -0.099 29.625 29.700 0.040 0.000 0.746 23 E HN 0.365 nan 8.360 nan 0.000 0.450 24 E N 0.369 120.596 120.200 0.045 0.000 2.347 24 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 24 E C 1.296 177.927 176.600 0.052 0.000 1.008 24 E CA 0.832 57.259 56.400 0.044 0.000 0.852 24 E CB -0.011 29.712 29.700 0.039 0.000 0.783 24 E HN 0.387 nan 8.360 nan 0.000 0.505 25 D N 0.691 121.127 120.400 0.060 0.000 2.213 25 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 25 D C 1.854 178.204 176.300 0.083 0.000 0.961 25 D CA 1.157 55.201 54.000 0.074 0.000 0.853 25 D CB -0.182 40.666 40.800 0.079 0.000 0.967 25 D HN 0.124 nan 8.370 nan 0.000 0.496 26 A N 1.198 124.063 122.820 0.075 0.000 1.877 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 26 A C 2.003 179.613 177.584 0.043 0.000 1.186 26 A CA 1.437 53.514 52.037 0.068 0.000 0.620 26 A CB -0.374 18.662 19.000 0.061 0.000 0.822 26 A HN 0.093 nan 8.150 nan 0.000 0.443 27 K N -0.533 119.890 120.400 0.038 0.000 2.009 27 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 27 K C 1.889 178.507 176.600 0.030 0.000 1.049 27 K CA 1.652 57.956 56.287 0.028 0.000 0.929 27 K CB -0.477 32.043 32.500 0.033 0.000 0.714 27 K HN 0.508 nan 8.250 nan 0.000 0.440 28 I N 1.114 121.710 120.570 0.044 0.000 2.087 28 I HA -0.372 3.798 4.170 -0.000 0.000 0.240 28 I C 2.336 178.459 176.117 0.011 0.000 1.054 28 I CA 1.660 62.986 61.300 0.042 0.000 1.311 28 I CB -0.609 37.432 38.000 0.068 0.000 1.024 28 I HN 0.265 nan 8.210 nan 0.000 0.402 29 T N 0.675 115.270 114.554 0.068 0.000 2.665 29 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 29 T C 1.993 176.774 174.700 0.135 0.000 1.035 29 T CA 1.659 63.838 62.100 0.133 0.000 1.151 29 T CB -0.497 68.501 68.868 0.216 0.000 0.862 29 T HN 0.531 nan 8.240 nan 0.000 0.438 30 A N 1.903 124.752 122.820 0.048 0.000 1.902 30 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 30 A C 2.110 179.700 177.584 0.011 0.000 1.181 30 A CA 1.779 53.815 52.037 -0.002 0.000 0.623 30 A CB -0.705 18.252 19.000 -0.071 0.000 0.818 30 A HN 0.354 nan 8.150 nan 0.000 0.443 31 D N -0.438 119.939 120.400 -0.038 0.000 2.221 31 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 31 D C 1.917 178.094 176.300 -0.204 0.000 0.982 31 D CA 1.388 55.351 54.000 -0.062 0.000 0.857 31 D CB -0.108 40.688 40.800 -0.006 0.000 0.934 31 D HN 0.285 nan 8.370 nan 0.000 0.475 32 V N -0.123 119.563 119.914 -0.380 0.000 2.599 32 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 32 V C 1.985 177.908 176.094 -0.285 0.000 1.046 32 V CA 0.657 62.599 62.300 -0.597 0.000 1.065 32 V CB -0.459 30.904 31.823 -0.768 0.000 0.703 32 V HN 0.037 nan 8.190 nan 0.000 0.464 33 F N 0.350 120.191 119.950 -0.182 0.000 2.102 33 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 33 F C 2.359 178.114 175.800 -0.074 0.000 1.105 33 F CA 1.898 59.828 58.000 -0.116 0.000 1.239 33 F CB -0.620 38.272 39.000 -0.181 0.000 0.991 33 F HN -0.073 nan 8.300 nan 0.000 0.474 34 V N -0.262 119.726 119.914 0.123 0.000 2.343 34 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 34 V C 1.922 178.043 176.094 0.046 0.000 1.051 34 V CA 2.214 64.574 62.300 0.100 0.000 1.036 34 V CB -0.607 31.269 31.823 0.088 0.000 0.654 34 V HN 0.251 nan 8.190 nan 0.000 0.451 35 D N 0.073 120.484 120.400 0.018 0.000 2.149 35 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 35 D C 2.122 178.421 176.300 -0.002 0.000 0.990 35 D CA 1.456 55.469 54.000 0.022 0.000 0.839 35 D CB -0.128 40.721 40.800 0.081 0.000 0.948 35 D HN 0.393 nan 8.370 nan 0.000 0.460 36 A N 0.273 123.096 122.820 0.005 0.000 1.902 36 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 36 A C 2.000 179.555 177.584 -0.048 0.000 1.181 36 A CA 1.727 53.800 52.037 0.061 0.000 0.623 36 A CB -0.540 18.516 19.000 0.094 0.000 0.818 36 A HN 0.178 nan 8.150 nan 0.000 0.443 37 D N -0.001 120.335 120.400 -0.107 0.000 2.117 37 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 37 D C 2.010 177.987 176.300 -0.538 0.000 0.987 37 D CA 1.064 54.844 54.000 -0.366 0.000 0.829 37 D CB -0.237 40.343 40.800 -0.367 0.000 0.961 37 D HN 0.438 nan 8.370 nan 0.000 0.460 38 L N 0.584 121.632 121.223 -0.293 0.000 2.046 38 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 38 L C 2.302 179.032 176.870 -0.233 0.000 1.077 38 L CA 1.168 55.885 54.840 -0.205 0.000 0.747 38 L CB -0.210 41.817 42.059 -0.052 0.000 0.896 38 L HN -0.072 nan 8.230 nan 0.000 0.432 39 K N -0.601 119.643 120.400 -0.261 0.000 2.432 39 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 39 K C 1.302 177.559 176.600 -0.571 0.000 1.038 39 K CA 0.661 56.715 56.287 -0.389 0.000 0.986 39 K CB 0.257 32.499 32.500 -0.429 0.000 0.782 39 K HN 0.461 nan 8.250 nan 0.000 0.485 40 G N 0.903 109.432 108.800 -0.451 0.000 2.195 40 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.224 40 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.224 40 G C 0.128 174.882 174.900 -0.242 0.000 0.990 40 G CA -0.537 44.341 45.100 -0.370 0.000 0.639 40 G HN 0.267 nan 8.290 nan 0.000 0.514 41 F N 2.864 122.792 119.950 -0.037 0.000 2.661 41 F HA 0.314 4.841 4.527 -0.000 0.000 0.356 41 F C 1.923 177.739 175.800 0.027 0.000 1.244 41 F CA 0.234 58.252 58.000 0.031 0.000 1.290 41 F CB 0.408 39.462 39.000 0.090 0.000 1.677 41 F HN 0.015 nan 8.300 nan 0.000 0.649 42 T N -1.008 113.624 114.554 0.130 0.000 2.833 42 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 42 T C 2.140 176.874 174.700 0.056 0.000 1.054 42 T CA 1.647 63.780 62.100 0.055 0.000 1.135 42 T CB -0.106 68.771 68.868 0.016 0.000 0.869 42 T HN 0.534 nan 8.240 nan 0.000 0.466 43 S N 0.979 116.689 115.700 0.017 0.000 2.440 43 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 43 S C 1.399 175.862 174.600 -0.228 0.000 1.010 43 S CA 0.854 58.970 58.200 -0.139 0.000 0.972 43 S CB -0.384 62.659 63.200 -0.261 0.000 0.774 43 S HN 0.622 nan 8.310 nan 0.000 0.501 44 H N 0.398 119.527 119.070 0.098 0.000 2.755 44 H HA 0.386 4.942 4.556 -0.000 0.000 0.273 44 H C 1.365 176.687 175.328 -0.009 0.000 1.055 44 H CA 0.272 56.365 56.048 0.076 0.000 1.191 44 H CB 0.122 29.941 29.762 0.094 0.000 1.536 44 H HN 0.454 nan 8.280 nan 0.000 0.529 45 G N 0.376 109.273 108.800 0.162 0.000 2.543 45 G HA2 0.174 4.134 3.960 -0.000 0.000 0.267 45 G HA3 0.174 4.134 3.960 -0.000 0.000 0.267 45 G C 1.039 176.194 174.900 0.426 0.000 1.406 45 G CA -0.564 44.664 45.100 0.214 0.000 1.048 45 G HN 0.255 nan 8.290 nan 0.000 0.548 46 I N 0.513 121.303 120.570 0.366 0.000 2.800 46 I HA -0.074 4.096 4.170 -0.000 0.000 0.266 46 I C 2.399 178.643 176.117 0.211 0.000 1.249 46 I CA 1.244 62.668 61.300 0.207 0.000 1.458 46 I CB -0.160 37.862 38.000 0.038 0.000 1.093 46 I HN 0.466 nan 8.210 nan 0.000 0.466 47 G N 0.102 109.021 108.800 0.197 0.000 2.448 47 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 47 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 47 G C 1.793 176.786 174.900 0.154 0.000 1.127 47 G CA 0.319 45.508 45.100 0.148 0.000 0.766 47 G HN 0.366 nan 8.290 nan 0.000 0.552 48 R N -1.119 119.514 120.500 0.222 0.000 2.280 48 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 48 R C 1.887 178.354 176.300 0.278 0.000 0.935 48 R CA -0.273 55.962 56.100 0.226 0.000 1.033 48 R CB -0.214 30.223 30.300 0.230 0.000 0.964 48 R HN 0.312 nan 8.270 nan 0.000 0.489 49 F N 2.446 122.423 119.950 0.046 0.000 2.161 49 F HA -0.068 4.458 4.527 -0.000 0.000 0.300 49 F C -1.221 174.562 175.800 -0.029 0.000 1.089 49 F CA 0.875 58.770 58.000 -0.174 0.000 1.282 49 F CB -0.718 38.041 39.000 -0.402 0.000 1.010 49 F HN 0.019 nan 8.300 nan 0.000 0.485 50 P HA -0.194 nan 4.420 nan 0.000 0.216 50 P C 1.336 178.571 177.300 -0.107 0.000 1.150 50 P CA 1.936 64.950 63.100 -0.143 0.000 0.837 50 P CB -0.182 31.500 31.700 -0.031 0.000 0.786 51 Q N -2.184 117.624 119.800 0.013 0.000 2.226 51 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 51 Q C 1.863 177.885 176.000 0.037 0.000 0.975 51 Q CA 1.178 57.002 55.803 0.034 0.000 0.866 51 Q CB -0.628 28.161 28.738 0.084 0.000 0.915 51 Q HN 0.310 nan 8.270 nan 0.000 0.440 52 Y N 0.524 120.722 120.300 -0.171 0.000 2.145 52 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 52 Y C 2.096 177.761 175.900 -0.392 0.000 1.145 52 Y CA 0.604 58.577 58.100 -0.212 0.000 1.148 52 Y CB -0.172 38.187 38.460 -0.168 0.000 0.981 52 Y HN 0.124 nan 8.280 nan 0.000 0.507 53 I N -0.561 119.766 120.570 -0.405 0.000 2.226 53 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 53 I C 2.158 178.091 176.117 -0.307 0.000 1.100 53 I CA 1.748 62.735 61.300 -0.523 0.000 1.374 53 I CB -1.742 35.989 38.000 -0.448 0.000 1.057 53 I HN 0.208 nan 8.210 nan 0.000 0.413 54 T N 1.527 115.974 114.554 -0.179 0.000 2.652 54 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 54 T C 2.098 176.735 174.700 -0.105 0.000 1.039 54 T CA 1.755 63.794 62.100 -0.102 0.000 1.153 54 T CB -0.497 68.329 68.868 -0.069 0.000 0.863 54 T HN 0.451 nan 8.240 nan 0.000 0.428 55 A N 1.207 123.946 122.820 -0.135 0.000 1.883 55 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 55 A C 2.366 179.874 177.584 -0.127 0.000 1.186 55 A CA 1.423 53.379 52.037 -0.134 0.000 0.624 55 A CB -1.030 17.856 19.000 -0.190 0.000 0.822 55 A HN 0.461 nan 8.150 nan 0.000 0.444 56 L N -0.623 120.485 121.223 -0.192 0.000 2.012 56 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 56 L C 2.662 179.518 176.870 -0.023 0.000 1.073 56 L CA 2.074 56.811 54.840 -0.171 0.000 0.748 56 L CB -0.389 41.391 42.059 -0.466 0.000 0.891 56 L HN 0.377 nan 8.230 nan 0.000 0.431 57 K N -0.575 119.826 120.400 0.003 0.000 2.063 57 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 57 K C 1.706 178.331 176.600 0.041 0.000 1.048 57 K CA 1.045 57.391 56.287 0.098 0.000 0.928 57 K CB -0.221 32.336 32.500 0.095 0.000 0.713 57 K HN 0.095 nan 8.250 nan 0.000 0.442 58 L N 0.044 121.267 121.223 0.000 0.000 2.610 58 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 58 L C 1.224 178.090 176.870 -0.007 0.000 1.149 58 L CA 1.208 56.044 54.840 -0.006 0.000 0.872 58 L CB -0.636 41.409 42.059 -0.023 0.000 0.992 58 L HN 0.506 nan 8.230 nan 0.000 0.447 59 G N -0.702 108.097 108.800 -0.002 0.000 2.168 59 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 59 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 59 G C 1.177 176.067 174.900 -0.016 0.000 0.977 59 G CA 0.604 45.705 45.100 0.001 0.000 0.659 59 G HN 0.388 nan 8.290 nan 0.000 0.533 60 N N -0.142 118.536 118.700 -0.036 0.000 2.467 60 N HA 0.158 4.898 4.740 -0.000 0.000 0.184 60 N C 0.641 176.115 175.510 -0.061 0.000 1.106 60 N CA 0.647 53.669 53.050 -0.047 0.000 0.892 60 N CB 0.248 38.701 38.487 -0.057 0.000 0.969 60 N HN 0.551 nan 8.380 nan 0.000 0.454 61 I N 0.880 121.410 120.570 -0.065 0.000 2.439 61 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 61 I C -0.171 175.933 176.117 -0.021 0.000 1.021 61 I CA -0.568 60.694 61.300 -0.065 0.000 1.091 61 I CB 1.765 39.694 38.000 -0.118 0.000 1.242 61 I HN -0.095 nan 8.210 nan 0.000 0.439 62 N N 8.698 127.397 118.700 -0.001 0.000 2.406 62 N HA 0.229 4.969 4.740 -0.000 0.000 0.251 62 N C -1.712 173.821 175.510 0.038 0.000 1.069 62 N CA -1.525 51.538 53.050 0.021 0.000 0.947 62 N CB 1.381 39.880 38.487 0.020 0.000 1.111 62 N HN 0.338 nan 8.380 nan 0.000 0.497 63 P HA -0.061 nan 4.420 nan 0.000 0.226 63 P C -0.540 176.801 177.300 0.070 0.000 1.153 63 P CA 1.118 64.264 63.100 0.077 0.000 0.777 63 P CB 0.279 32.045 31.700 0.110 0.000 0.794 64 K N 0.514 120.947 120.400 0.056 0.000 2.762 64 K HA 0.347 4.667 4.320 -0.000 0.000 0.180 64 K C -2.684 173.939 176.600 0.039 0.000 1.067 64 K CA -1.691 54.625 56.287 0.048 0.000 0.973 64 K CB 1.187 33.714 32.500 0.044 0.000 1.290 64 K HN 0.074 nan 8.250 nan 0.000 0.604 65 P HA 0.059 nan 4.420 nan 0.000 0.284 65 P C -0.794 176.523 177.300 0.029 0.000 1.253 65 P CA -0.476 62.644 63.100 0.032 0.000 0.800 65 P CB 0.734 32.455 31.700 0.035 0.000 0.961 66 D N 3.077 123.491 120.400 0.024 0.000 2.453 66 D HA 0.157 4.797 4.640 -0.000 0.000 0.223 66 D C -0.309 176.003 176.300 0.020 0.000 1.183 66 D CA -0.164 53.848 54.000 0.021 0.000 0.933 66 D CB -0.476 40.334 40.800 0.017 0.000 1.038 66 D HN 0.226 nan 8.370 nan 0.000 0.513 67 I N 3.704 124.287 120.570 0.022 0.000 2.352 67 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 67 I C 0.704 176.831 176.117 0.017 0.000 1.036 67 I CA -0.280 61.032 61.300 0.021 0.000 1.336 67 I CB 0.691 38.705 38.000 0.023 0.000 1.407 67 I HN -0.025 nan 8.210 nan 0.000 0.497 68 K N 7.157 127.567 120.400 0.016 0.000 2.324 68 K HA 0.561 4.881 4.320 -0.000 0.000 0.253 68 K C -0.794 175.815 176.600 0.014 0.000 0.932 68 K CA -0.778 55.517 56.287 0.014 0.000 0.799 68 K CB 2.641 35.149 32.500 0.013 0.000 1.154 68 K HN 0.480 nan 8.250 nan 0.000 0.425 69 I N 3.376 123.953 120.570 0.012 0.000 2.347 69 I HA -0.053 4.117 4.170 -0.000 0.000 0.294 69 I C 1.304 177.428 176.117 0.011 0.000 1.090 69 I CA -0.139 61.168 61.300 0.012 0.000 1.314 69 I CB 0.747 38.752 38.000 0.009 0.000 1.423 69 I HN 0.480 nan 8.210 nan 0.000 0.503 70 V N 5.798 125.720 119.914 0.013 0.000 2.535 70 V HA 0.028 4.148 4.120 -0.000 0.000 0.246 70 V C 0.999 177.099 176.094 0.010 0.000 1.045 70 V CA 1.387 63.694 62.300 0.011 0.000 1.058 70 V CB -0.323 31.507 31.823 0.012 0.000 0.689 70 V HN 0.571 nan 8.190 nan 0.000 0.461 71 K N 0.438 120.845 120.400 0.011 0.000 2.427 71 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 71 K C -0.958 175.647 176.600 0.010 0.000 0.931 71 K CA -0.310 55.983 56.287 0.010 0.000 0.793 71 K CB 2.739 35.245 32.500 0.010 0.000 1.211 71 K HN 0.264 nan 8.250 nan 0.000 0.426 72 E N 0.908 121.113 120.200 0.007 0.000 2.335 72 E HA 0.365 4.715 4.350 -0.000 0.000 0.280 72 E C -1.480 175.122 176.600 0.003 0.000 0.918 72 E CA -0.344 56.059 56.400 0.006 0.000 0.765 72 E CB 1.710 31.413 29.700 0.005 0.000 1.218 72 E HN 0.675 nan 8.360 nan 0.000 0.425 73 S N 2.120 117.821 115.700 0.001 0.000 2.685 73 S HA 0.550 5.020 4.470 -0.000 0.000 0.282 73 S C -2.392 172.204 174.600 -0.007 0.000 1.159 73 S CA -1.194 57.005 58.200 -0.002 0.000 0.833 73 S CB 1.627 64.825 63.200 -0.003 0.000 1.151 73 S HN 0.323 nan 8.310 nan 0.000 0.485 74 P HA 0.137 nan 4.420 nan 0.000 0.223 74 P C 0.758 178.041 177.300 -0.029 0.000 1.144 74 P CA 1.511 64.601 63.100 -0.017 0.000 0.783 74 P CB -0.032 31.658 31.700 -0.017 0.000 0.771 75 A N -2.023 120.781 122.820 -0.026 0.000 2.390 75 A HA 0.299 4.619 4.320 -0.000 0.000 0.225 75 A C 0.797 178.371 177.584 -0.016 0.000 1.232 75 A CA 0.673 52.690 52.037 -0.033 0.000 0.964 75 A CB 0.003 18.980 19.000 -0.039 0.000 1.064 75 A HN 0.263 nan 8.150 nan 0.000 0.525 76 T N -3.164 111.387 114.554 -0.005 0.000 2.896 76 T HA 0.795 5.145 4.350 -0.000 0.000 0.297 76 T C -0.685 174.022 174.700 0.011 0.000 1.108 76 T CA -0.107 61.997 62.100 0.007 0.000 1.004 76 T CB 1.750 70.622 68.868 0.007 0.000 1.159 76 T HN 1.326 nan 8.240 nan 0.000 0.499 77 A N 1.027 123.860 122.820 0.021 0.000 2.594 77 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 77 A C -1.371 176.232 177.584 0.033 0.000 1.071 77 A CA -0.827 51.223 52.037 0.022 0.000 0.685 77 A CB 1.799 20.811 19.000 0.020 0.000 1.285 77 A HN 1.037 nan 8.150 nan 0.000 0.405 78 V N 1.912 121.843 119.914 0.028 0.000 2.540 78 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 78 V C -0.542 175.571 176.094 0.031 0.000 1.035 78 V CA -0.248 62.072 62.300 0.033 0.000 0.873 78 V CB 1.512 33.350 31.823 0.024 0.000 0.992 78 V HN 0.708 nan 8.190 nan 0.000 0.428 79 I N 3.662 124.257 120.570 0.040 0.000 2.406 79 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 79 I C -0.698 175.440 176.117 0.034 0.000 0.999 79 I CA -0.356 60.964 61.300 0.033 0.000 1.124 79 I CB 1.943 39.962 38.000 0.032 0.000 1.289 79 I HN 0.593 nan 8.210 nan 0.000 0.441 80 D N 4.865 125.280 120.400 0.025 0.000 2.280 80 D HA 0.242 4.882 4.640 -0.000 0.000 0.236 80 D C 0.687 177.001 176.300 0.023 0.000 1.082 80 D CA -0.276 53.738 54.000 0.022 0.000 0.834 80 D CB 2.248 43.057 40.800 0.016 0.000 1.100 80 D HN 0.766 nan 8.370 nan 0.000 0.486 81 G N 2.553 111.368 108.800 0.025 0.000 3.042 81 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 81 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 81 G C 0.733 175.647 174.900 0.023 0.000 1.166 81 G CA -0.083 45.033 45.100 0.027 0.000 0.767 81 G HN 0.689 nan 8.290 nan 0.000 0.546 82 D N -0.490 119.921 120.400 0.018 0.000 2.811 82 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 82 D C 1.207 177.515 176.300 0.014 0.000 1.157 82 D CA 0.793 54.802 54.000 0.015 0.000 0.716 82 D CB -1.252 39.559 40.800 0.018 0.000 1.077 82 D HN 0.305 nan 8.370 nan 0.000 0.428 83 L N -3.520 117.710 121.223 0.010 0.000 4.560 83 L HA -0.185 4.155 4.340 -0.000 0.000 0.415 83 L C 1.221 178.095 176.870 0.008 0.000 1.123 83 L CA 0.595 55.437 54.840 0.003 0.000 0.991 83 L CB -1.733 40.325 42.059 -0.002 0.000 2.127 83 L HN 0.467 nan 8.230 nan 0.000 0.765 84 G N 0.172 108.985 108.800 0.023 0.000 2.651 84 G HA2 0.396 4.356 3.960 -0.000 0.000 0.260 84 G HA3 0.396 4.356 3.960 -0.000 0.000 0.260 84 G C 0.141 175.069 174.900 0.047 0.000 1.216 84 G CA -0.661 44.461 45.100 0.037 0.000 0.913 84 G HN 0.153 nan 8.290 nan 0.000 0.535 85 L N 0.868 122.137 121.223 0.077 0.000 2.559 85 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 85 L C 2.069 179.022 176.870 0.139 0.000 1.205 85 L CA 0.357 55.272 54.840 0.125 0.000 0.907 85 L CB 0.481 42.656 42.059 0.194 0.000 1.153 85 L HN 0.724 nan 8.230 nan 0.000 0.490 86 G N 1.937 110.829 108.800 0.154 0.000 2.462 86 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 86 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 86 G C 1.323 176.364 174.900 0.235 0.000 1.121 86 G CA 0.443 45.648 45.100 0.176 0.000 0.758 86 G HN 0.700 nan 8.290 nan 0.000 0.559 87 Q N -0.168 119.789 119.800 0.261 0.000 2.083 87 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 87 Q C 2.823 178.943 176.000 0.201 0.000 0.969 87 Q CA 1.008 56.971 55.803 0.266 0.000 0.838 87 Q CB -0.349 28.504 28.738 0.190 0.000 0.900 87 Q HN 0.368 nan 8.270 nan 0.000 0.436 88 V N -0.372 119.634 119.914 0.153 0.000 2.307 88 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 88 V C 2.076 178.214 176.094 0.073 0.000 1.045 88 V CA 1.375 63.740 62.300 0.108 0.000 1.024 88 V CB -0.544 31.336 31.823 0.096 0.000 0.651 88 V HN 0.172 nan 8.190 nan 0.000 0.449 89 V N 1.097 121.052 119.914 0.067 0.000 2.407 89 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 89 V C 2.629 178.692 176.094 -0.051 0.000 1.055 89 V CA 2.110 64.427 62.300 0.027 0.000 1.049 89 V CB -1.468 30.386 31.823 0.051 0.000 0.662 89 V HN 0.597 nan 8.190 nan 0.000 0.455 90 G N 0.314 109.081 108.800 -0.054 0.000 2.433 90 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.216 90 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.216 90 G C 1.574 176.258 174.900 -0.360 0.000 1.186 90 G CA 1.192 46.063 45.100 -0.381 0.000 0.779 90 G HN 0.518 nan 8.290 nan 0.000 0.543 91 K N 0.853 121.301 120.400 0.081 0.000 2.147 91 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 91 K C 2.263 178.839 176.600 -0.040 0.000 1.049 91 K CA 1.766 58.125 56.287 0.120 0.000 0.936 91 K CB -0.218 32.399 32.500 0.194 0.000 0.722 91 K HN 0.344 nan 8.250 nan 0.000 0.446 92 K N -0.013 120.347 120.400 -0.068 0.000 2.062 92 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 92 K C 0.633 177.151 176.600 -0.137 0.000 1.051 92 K CA 0.794 57.038 56.287 -0.072 0.000 0.941 92 K CB -0.226 32.253 32.500 -0.035 0.000 0.719 92 K HN 0.251 nan 8.250 nan 0.000 0.440 96 L N 1.843 123.041 121.223 -0.042 0.000 2.131 96 L HA 0.239 4.579 4.340 -0.000 0.000 0.206 96 L C 2.209 179.073 176.870 -0.011 0.000 1.087 96 L CA 2.207 57.033 54.840 -0.023 0.000 0.767 96 L CB -0.434 41.611 42.059 -0.023 0.000 0.917 96 L HN 0.126 nan 8.230 nan 0.000 0.441 97 A N -0.141 122.676 122.820 -0.004 0.000 1.902 97 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 97 A C 2.264 179.851 177.584 0.005 0.000 1.181 97 A CA 2.102 54.150 52.037 0.019 0.000 0.623 97 A CB -0.844 18.196 19.000 0.066 0.000 0.818 97 A HN 0.486 nan 8.150 nan 0.000 0.443 98 I N -0.696 119.875 120.570 0.003 0.000 2.315 98 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 98 I C 2.528 178.643 176.117 -0.004 0.000 1.117 98 I CA 1.828 63.129 61.300 0.002 0.000 1.404 98 I CB -0.203 37.798 38.000 0.001 0.000 1.071 98 I HN 0.421 nan 8.210 nan 0.000 0.419 99 K N 1.552 121.949 120.400 -0.006 0.000 2.103 99 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 99 K C 2.049 178.641 176.600 -0.014 0.000 1.052 99 K CA 1.257 57.542 56.287 -0.004 0.000 0.945 99 K CB 0.097 32.596 32.500 -0.002 0.000 0.722 99 K HN 0.145 nan 8.250 nan 0.000 0.443 100 K N 0.020 120.406 120.400 -0.024 0.000 2.148 100 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 100 K C 2.075 178.620 176.600 -0.092 0.000 1.050 100 K CA 1.029 57.289 56.287 -0.045 0.000 0.942 100 K CB -0.024 32.455 32.500 -0.036 0.000 0.724 100 K HN 0.204 nan 8.250 nan 0.000 0.446 101 A N 1.548 124.318 122.820 -0.082 0.000 1.930 101 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 101 A C 1.997 179.503 177.584 -0.131 0.000 1.175 101 A CA 1.431 53.388 52.037 -0.133 0.000 0.627 101 A CB -0.240 18.722 19.000 -0.064 0.000 0.815 101 A HN 0.055 nan 8.150 nan 0.000 0.443 102 K N 0.562 120.946 120.400 -0.028 0.000 2.113 102 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 102 K C 1.536 178.191 176.600 0.091 0.000 1.047 102 K CA 2.080 58.399 56.287 0.053 0.000 0.928 102 K CB -0.260 32.267 32.500 0.046 0.000 0.716 102 K HN 0.479 nan 8.250 nan 0.000 0.446 103 N N -1.028 117.672 118.700 -0.001 0.000 2.305 103 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 103 N C 1.188 176.698 175.510 -0.001 0.000 1.019 103 N CA 1.550 54.623 53.050 0.038 0.000 0.869 103 N CB 0.494 38.983 38.487 0.003 0.000 1.000 103 N HN 0.230 nan 8.380 nan 0.000 0.431 104 V N -5.587 114.145 119.914 -0.305 0.000 3.382 104 V HA 0.646 4.766 4.120 -0.000 0.000 0.296 104 V C 1.039 176.504 176.094 -1.048 0.000 1.529 104 V CA 0.415 62.452 62.300 -0.439 0.000 1.048 104 V CB 0.571 32.283 31.823 -0.186 0.000 0.878 104 V HN 0.229 nan 8.190 nan 0.000 0.442 105 G N -0.190 107.777 108.800 -1.388 0.000 2.253 105 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.209 105 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.209 105 G C 0.029 174.700 174.900 -0.381 0.000 0.997 105 G CA 0.474 44.788 45.100 -1.310 0.000 0.640 105 G HN 1.593 nan 8.290 nan 0.000 0.496 106 V N -0.292 119.460 119.914 -0.270 0.000 3.077 106 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 106 V C -0.544 175.501 176.094 -0.082 0.000 1.276 106 V CA 0.514 62.755 62.300 -0.098 0.000 0.993 106 V CB 2.005 33.813 31.823 -0.025 0.000 1.076 106 V HN 1.591 nan 8.190 nan 0.000 0.434 107 G N 3.969 112.748 108.800 -0.035 0.000 2.723 107 G HA2 0.615 4.575 3.960 -0.000 0.000 0.295 107 G HA3 0.615 4.575 3.960 -0.000 0.000 0.295 107 G C -1.561 173.351 174.900 0.021 0.000 1.464 107 G CA -0.424 44.668 45.100 -0.013 0.000 1.012 107 G HN 0.971 nan 8.290 nan 0.000 0.522 108 V N 2.593 122.521 119.914 0.024 0.000 2.357 108 V HA 0.559 4.679 4.120 -0.000 0.000 0.284 108 V C -0.215 175.916 176.094 0.061 0.000 1.018 108 V CA -0.703 61.625 62.300 0.046 0.000 0.841 108 V CB 1.347 33.187 31.823 0.027 0.000 0.991 108 V HN 0.540 nan 8.190 nan 0.000 0.437 109 V N 3.909 123.890 119.914 0.112 0.000 2.531 109 V HA 0.854 4.974 4.120 -0.000 0.000 0.301 109 V C 0.246 176.452 176.094 0.187 0.000 1.034 109 V CA -0.507 61.869 62.300 0.126 0.000 0.865 109 V CB 1.804 33.696 31.823 0.116 0.000 0.995 109 V HN 0.979 nan 8.190 nan 0.000 0.424 110 A N 3.199 126.094 122.820 0.125 0.000 2.337 110 A HA 0.975 5.295 4.320 -0.000 0.000 0.331 110 A C 0.060 177.715 177.584 0.119 0.000 1.137 110 A CA -0.306 51.795 52.037 0.107 0.000 0.807 110 A CB 1.689 20.718 19.000 0.048 0.000 1.250 110 A HN 1.020 nan 8.150 nan 0.000 0.468 111 T N -0.846 113.777 114.554 0.115 0.000 2.906 111 T HA 0.798 5.148 4.350 -0.000 0.000 0.295 111 T C -0.577 174.151 174.700 0.047 0.000 1.061 111 T CA -0.842 61.320 62.100 0.103 0.000 1.000 111 T CB 1.513 70.486 68.868 0.176 0.000 1.103 111 T HN 1.185 nan 8.240 nan 0.000 0.486 112 R N 1.784 122.305 120.500 0.035 0.000 2.698 112 R HA 0.604 4.944 4.340 -0.000 0.000 0.275 112 R C -0.403 175.904 176.300 0.012 0.000 1.001 112 R CA -0.739 55.369 56.100 0.013 0.000 0.896 112 R CB 0.787 31.093 30.300 0.010 0.000 1.218 112 R HN 0.910 nan 8.270 nan 0.000 0.462 113 N N 0.864 119.564 118.700 0.001 0.000 2.726 113 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 113 N C -1.544 173.970 175.510 0.005 0.000 1.059 113 N CA 0.684 53.734 53.050 0.000 0.000 0.701 113 N CB -0.520 37.969 38.487 0.004 0.000 0.899 113 N HN 0.821 nan 8.380 nan 0.000 0.548 114 A N 0.824 123.645 122.820 0.002 0.000 2.564 114 A HA 0.657 4.977 4.320 -0.000 0.000 0.288 114 A C -0.647 176.935 177.584 -0.004 0.000 1.164 114 A CA -0.761 51.283 52.037 0.012 0.000 0.712 114 A CB 1.121 20.142 19.000 0.036 0.000 1.303 114 A HN 0.395 nan 8.150 nan 0.000 0.418 115 N N 0.504 119.209 118.700 0.009 0.000 2.478 115 N HA 0.182 4.922 4.740 -0.000 0.000 0.275 115 N C -0.563 174.966 175.510 0.032 0.000 1.221 115 N CA -0.471 52.581 53.050 0.004 0.000 0.979 115 N CB 0.391 38.861 38.487 -0.029 0.000 1.202 115 N HN 0.856 nan 8.380 nan 0.000 0.564 116 H N 1.393 120.432 119.070 -0.053 0.000 3.001 116 H HA -0.080 4.476 4.556 -0.000 0.000 0.334 116 H C 0.160 175.576 175.328 0.146 0.000 1.034 116 H CA 0.488 56.512 56.048 -0.040 0.000 1.420 116 H CB 0.295 30.069 29.762 0.019 0.000 1.405 116 H HN 0.511 nan 8.280 nan 0.000 0.593 117 F N 3.036 122.721 119.950 -0.441 0.000 2.664 117 F HA 0.402 4.929 4.527 -0.000 0.000 0.303 117 F C 1.003 176.630 175.800 -0.288 0.000 1.092 117 F CA -0.310 57.553 58.000 -0.228 0.000 1.305 117 F CB -0.767 38.152 39.000 -0.134 0.000 1.054 117 F HN 0.889 nan 8.300 nan 0.000 0.565 118 G N 2.404 110.930 108.800 -0.456 0.000 2.545 118 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.240 118 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.240 118 G C -0.268 174.543 174.900 -0.149 0.000 1.172 118 G CA -0.223 44.730 45.100 -0.244 0.000 0.949 118 G HN 0.850 nan 8.290 nan 0.000 0.574 119 I N -0.444 120.025 120.570 -0.168 0.000 2.395 119 I HA 0.683 4.853 4.170 -0.000 0.000 0.289 119 I C 1.471 177.558 176.117 -0.051 0.000 1.023 119 I CA 0.061 61.252 61.300 -0.182 0.000 1.350 119 I CB 1.350 39.299 38.000 -0.084 0.000 1.409 119 I HN 1.091 nan 8.210 nan 0.000 0.507 120 A N 4.937 127.777 122.820 0.033 0.000 2.019 120 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 120 A C 2.146 179.757 177.584 0.045 0.000 1.164 120 A CA 1.619 53.692 52.037 0.061 0.000 0.644 120 A CB -1.163 17.937 19.000 0.167 0.000 0.805 120 A HN 1.025 nan 8.150 nan 0.000 0.449 121 G N -1.569 107.234 108.800 0.006 0.000 2.432 121 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 121 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 121 G C 1.463 176.340 174.900 -0.038 0.000 1.135 121 G CA 1.190 46.296 45.100 0.009 0.000 0.767 121 G HN 0.616 nan 8.290 nan 0.000 0.550 122 Y N 0.792 120.945 120.300 -0.245 0.000 2.114 122 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 122 Y C 2.545 178.169 175.900 -0.460 0.000 1.165 122 Y CA 1.893 59.739 58.100 -0.424 0.000 1.148 122 Y CB -0.256 37.784 38.460 -0.701 0.000 0.972 122 Y HN 0.320 nan 8.280 nan 0.000 0.504 123 Y N -1.149 119.121 120.300 -0.050 0.000 2.220 123 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 123 Y C 2.772 178.638 175.900 -0.056 0.000 1.129 123 Y CA 1.381 59.445 58.100 -0.061 0.000 1.161 123 Y CB -0.816 37.704 38.460 0.100 0.000 0.997 123 Y HN -0.007 nan 8.280 nan 0.000 0.522 124 S N -0.098 115.663 115.700 0.101 0.000 2.399 124 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 124 S C 1.722 176.321 174.600 -0.002 0.000 1.022 124 S CA 1.331 59.577 58.200 0.075 0.000 0.983 124 S CB -0.255 62.993 63.200 0.080 0.000 0.803 124 S HN 0.514 nan 8.310 nan 0.000 0.480 125 E N 0.867 121.011 120.200 -0.094 0.000 2.274 125 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 125 E C 1.847 178.353 176.600 -0.157 0.000 0.996 125 E CA 0.373 56.701 56.400 -0.120 0.000 0.840 125 E CB -0.201 29.407 29.700 -0.154 0.000 0.772 125 E HN 0.425 nan 8.360 nan 0.000 0.491 126 L N 1.149 122.229 121.223 -0.238 0.000 2.012 126 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 126 L C 1.644 178.470 176.870 -0.074 0.000 1.073 126 L CA 0.634 55.356 54.840 -0.197 0.000 0.748 126 L CB -0.692 41.241 42.059 -0.211 0.000 0.891 126 L HN 0.081 nan 8.230 nan 0.000 0.431 130 Q N 1.265 121.079 119.800 0.023 0.000 2.186 130 Q HA 0.213 4.553 4.340 -0.000 0.000 0.241 130 Q C -0.671 175.360 176.000 0.052 0.000 0.849 130 Q CA -0.079 55.742 55.803 0.031 0.000 1.053 130 Q CB 0.710 29.460 28.738 0.021 0.000 1.146 130 Q HN 0.158 nan 8.270 nan 0.000 0.475 134 G N 6.353 115.240 108.800 0.145 0.000 2.470 134 G HA2 0.872 4.832 3.960 -0.000 0.000 0.320 134 G HA3 0.872 4.832 3.960 -0.000 0.000 0.320 134 G C -1.112 173.867 174.900 0.132 0.000 1.245 134 G CA -0.459 44.713 45.100 0.120 0.000 0.935 134 G HN 0.429 nan 8.290 nan 0.000 0.476 135 I N 1.221 121.859 120.570 0.113 0.000 2.498 135 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 135 I C -0.433 175.723 176.117 0.065 0.000 1.032 135 I CA -0.538 60.816 61.300 0.090 0.000 1.073 135 I CB 2.891 40.931 38.000 0.066 0.000 1.251 135 I HN 0.292 nan 8.210 nan 0.000 0.426 136 T N 6.782 121.355 114.554 0.033 0.000 2.928 136 T HA 0.678 5.028 4.350 -0.000 0.000 0.296 136 T C -0.508 174.150 174.700 -0.070 0.000 1.000 136 T CA -0.433 61.628 62.100 -0.064 0.000 0.989 136 T CB 1.367 70.249 68.868 0.024 0.000 1.005 136 T HN 0.512 nan 8.240 nan 0.000 0.442 137 I N -0.340 120.134 120.570 -0.160 0.000 2.892 137 I HA 0.969 5.139 4.170 -0.000 0.000 0.306 137 I C -0.600 175.420 176.117 -0.162 0.000 1.078 137 I CA -0.785 60.454 61.300 -0.103 0.000 1.032 137 I CB 2.753 40.706 38.000 -0.078 0.000 1.229 137 I HN 0.550 nan 8.210 nan 0.000 0.435 138 T N 1.933 116.407 114.554 -0.133 0.000 2.840 138 T HA 0.438 4.788 4.350 -0.000 0.000 0.317 138 T C -1.547 173.064 174.700 -0.150 0.000 1.401 138 T CA -0.705 61.266 62.100 -0.216 0.000 1.028 138 T CB 1.523 70.129 68.868 -0.436 0.000 1.317 138 T HN 1.042 nan 8.240 nan 0.000 0.495 139 N N 0.608 119.222 118.700 -0.143 0.000 2.471 139 N HA 0.795 5.535 4.740 -0.000 0.000 0.288 139 N C -0.627 174.829 175.510 -0.090 0.000 1.220 139 N CA -0.370 52.626 53.050 -0.089 0.000 0.893 139 N CB 1.584 40.034 38.487 -0.061 0.000 1.256 139 N HN 0.821 nan 8.380 nan 0.000 0.534 140 T N -4.079 110.445 114.554 -0.050 0.000 2.812 140 T HA 0.409 4.759 4.350 -0.000 0.000 0.294 140 T C -0.667 174.021 174.700 -0.020 0.000 1.159 140 T CA -0.957 61.122 62.100 -0.036 0.000 1.008 140 T CB 0.832 69.692 68.868 -0.014 0.000 1.289 140 T HN 0.683 nan 8.240 nan 0.000 0.514 141 E N 0.794 120.984 120.200 -0.017 0.000 2.437 141 E HA 0.298 4.648 4.350 -0.000 0.000 0.263 141 E C -2.467 174.132 176.600 -0.003 0.000 1.030 141 E CA -1.553 54.840 56.400 -0.012 0.000 0.934 141 E CB -0.673 29.018 29.700 -0.015 0.000 0.943 141 E HN 0.309 nan 8.360 nan 0.000 0.444 142 P HA 0.022 nan 4.420 nan 0.000 0.264 142 P C -1.062 176.243 177.300 0.009 0.000 1.183 142 P CA 0.578 63.683 63.100 0.008 0.000 0.763 142 P CB 0.886 32.589 31.700 0.005 0.000 0.807 146 P HA 0.316 nan 4.420 nan 0.000 0.272 146 P C -0.171 176.804 177.300 -0.541 0.000 1.230 146 P CA -0.127 62.756 63.100 -0.361 0.000 0.788 146 P CB 0.265 31.823 31.700 -0.235 0.000 0.949 147 F N 1.474 120.737 119.950 -1.144 0.000 2.539 147 F HA 0.263 4.790 4.527 0.000 0.000 0.393 147 F C 1.427 176.982 175.800 -0.409 0.000 1.032 147 F CA 1.972 59.613 58.000 -0.598 0.000 1.120 147 F CB -0.624 38.086 39.000 -0.484 0.000 1.014 147 F HN 0.701 nan 8.300 nan 0.000 0.546 148 G N 3.324 111.774 108.800 -0.583 0.000 2.211 148 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.201 148 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.201 148 G C 0.347 175.108 174.900 -0.231 0.000 0.997 148 G CA -0.282 44.590 45.100 -0.381 0.000 0.652 148 G HN 1.203 nan 8.290 nan 0.000 0.500 149 G N -0.319 108.353 108.800 -0.213 0.000 2.753 149 G HA2 0.694 4.654 3.960 -0.000 0.000 0.285 149 G HA3 0.694 4.654 3.960 -0.000 0.000 0.285 149 G C 0.461 175.286 174.900 -0.125 0.000 1.344 149 G CA 0.245 45.264 45.100 -0.136 0.000 1.050 149 G HN 1.003 nan 8.290 nan 0.000 0.532 150 K N -1.360 118.990 120.400 -0.084 0.000 2.609 150 K HA 0.274 4.594 4.320 -0.000 0.000 0.195 150 K C -0.232 176.340 176.600 -0.046 0.000 1.144 150 K CA -0.275 55.971 56.287 -0.069 0.000 1.084 150 K CB 0.429 32.891 32.500 -0.064 0.000 0.877 150 K HN 0.605 nan 8.250 nan 0.000 0.540 151 E N 1.148 121.325 120.200 -0.039 0.000 2.369 151 E HA 0.355 4.705 4.350 -0.000 0.000 0.270 151 E C -1.314 175.277 176.600 -0.015 0.000 0.909 151 E CA -1.286 55.099 56.400 -0.024 0.000 0.775 151 E CB 1.482 31.171 29.700 -0.018 0.000 1.270 151 E HN 0.019 nan 8.360 nan 0.000 0.445 152 K N 1.799 122.195 120.400 -0.007 0.000 2.383 152 K HA 0.206 4.526 4.320 -0.000 0.000 0.286 152 K C -0.284 176.321 176.600 0.008 0.000 1.051 152 K CA 0.122 56.410 56.287 0.002 0.000 0.974 152 K CB 0.550 33.051 32.500 0.002 0.000 0.968 152 K HN 0.464 nan 8.250 nan 0.000 0.475 153 I N 2.098 122.680 120.570 0.019 0.000 4.193 153 I HA 0.033 4.203 4.170 -0.000 0.000 0.287 153 I C 0.092 176.228 176.117 0.033 0.000 1.175 153 I CA 0.010 61.325 61.300 0.025 0.000 1.320 153 I CB 0.239 38.260 38.000 0.035 0.000 1.523 153 I HN 0.377 nan 8.210 nan 0.000 0.450 154 L N 1.590 122.843 121.223 0.050 0.000 2.326 154 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 154 L C 0.846 177.741 176.870 0.042 0.000 1.092 154 L CA -0.502 54.372 54.840 0.056 0.000 0.810 154 L CB 0.624 42.742 42.059 0.097 0.000 1.153 154 L HN 0.193 nan 8.230 nan 0.000 0.439 155 G N 0.272 109.089 108.800 0.028 0.000 2.667 155 G HA2 0.195 4.155 3.960 -0.000 0.000 0.250 155 G HA3 0.195 4.155 3.960 -0.000 0.000 0.250 155 G C 1.049 175.970 174.900 0.036 0.000 1.212 155 G CA 0.157 45.269 45.100 0.020 0.000 0.874 155 G HN 0.767 nan 8.290 nan 0.000 0.561 156 T N -1.543 113.032 114.554 0.035 0.000 3.007 156 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 156 T C 0.841 175.566 174.700 0.042 0.000 1.107 156 T CA 0.566 62.695 62.100 0.048 0.000 1.118 156 T CB -0.341 68.554 68.868 0.046 0.000 0.889 156 T HN 0.598 nan 8.240 nan 0.000 0.506 157 N N 1.952 120.662 118.700 0.018 0.000 2.584 157 N HA -0.089 4.651 4.740 -0.000 0.000 0.291 157 N C -2.885 172.629 175.510 0.007 0.000 1.203 157 N CA 0.657 53.709 53.050 0.005 0.000 0.735 157 N CB -0.705 37.794 38.487 0.021 0.000 0.936 157 N HN 0.431 nan 8.380 nan 0.000 0.549 158 P HA 0.373 nan 4.420 nan 0.000 0.282 158 P C 0.196 177.492 177.300 -0.007 0.000 1.249 158 P CA -0.492 62.598 63.100 -0.016 0.000 0.806 158 P CB 1.294 32.983 31.700 -0.019 0.000 0.984 159 I N 1.107 121.671 120.570 -0.011 0.000 2.603 159 I HA 0.727 4.897 4.170 -0.000 0.000 0.300 159 I C -1.278 174.842 176.117 0.006 0.000 1.017 159 I CA -1.026 60.276 61.300 0.003 0.000 1.098 159 I CB 1.816 39.825 38.000 0.015 0.000 1.279 159 I HN 0.416 nan 8.210 nan 0.000 0.437 160 A N 7.987 130.825 122.820 0.029 0.000 2.398 160 A HA 0.800 5.120 4.320 -0.000 0.000 0.301 160 A C -1.270 176.361 177.584 0.079 0.000 1.041 160 A CA -0.459 51.601 52.037 0.038 0.000 0.711 160 A CB 1.099 20.119 19.000 0.034 0.000 1.240 160 A HN 0.633 nan 8.150 nan 0.000 0.420 161 I N 1.804 122.441 120.570 0.112 0.000 2.478 161 I HA 0.611 4.781 4.170 -0.000 0.000 0.287 161 I C 0.118 176.360 176.117 0.209 0.000 1.042 161 I CA -0.334 61.084 61.300 0.197 0.000 1.067 161 I CB 2.060 40.234 38.000 0.289 0.000 1.233 161 I HN 0.770 nan 8.210 nan 0.000 0.431 162 A N 6.733 129.661 122.820 0.180 0.000 2.414 162 A HA 0.991 5.311 4.320 -0.000 0.000 0.306 162 A C -1.129 176.586 177.584 0.218 0.000 1.054 162 A CA -0.407 51.689 52.037 0.099 0.000 0.724 162 A CB 1.306 20.326 19.000 0.035 0.000 1.267 162 A HN 0.642 nan 8.150 nan 0.000 0.418 163 F N -0.210 119.899 119.950 0.265 0.000 2.693 163 F HA 0.783 5.310 4.527 -0.000 0.000 0.309 163 F C -0.721 175.222 175.800 0.239 0.000 1.129 163 F CA -1.035 57.114 58.000 0.249 0.000 0.948 163 F CB 1.395 40.588 39.000 0.322 0.000 1.315 163 F HN 0.713 nan 8.300 nan 0.000 0.447 164 K N 0.660 121.325 120.400 0.442 0.000 2.482 164 K HA 0.901 5.221 4.320 -0.000 0.000 0.257 164 K C -0.672 176.089 176.600 0.268 0.000 0.969 164 K CA -0.865 55.593 56.287 0.285 0.000 0.842 164 K CB 2.374 34.976 32.500 0.171 0.000 1.359 164 K HN 0.962 nan 8.250 nan 0.000 0.441 165 G N 0.330 109.243 108.800 0.187 0.000 2.849 165 G HA2 0.099 4.059 3.960 -0.000 0.000 0.174 165 G HA3 0.099 4.059 3.960 -0.000 0.000 0.174 165 G C 0.018 174.982 174.900 0.106 0.000 1.370 165 G CA -0.608 44.561 45.100 0.114 0.000 1.040 165 G HN 0.665 nan 8.290 nan 0.000 0.582 166 N N -0.717 118.031 118.700 0.079 0.000 2.416 166 N HA 0.001 4.741 4.740 -0.000 0.000 0.177 166 N C 1.541 177.059 175.510 0.013 0.000 1.036 166 N CA 0.804 53.883 53.050 0.048 0.000 0.901 166 N CB 0.619 39.128 38.487 0.037 0.000 0.976 166 N HN 0.534 nan 8.380 nan 0.000 0.444 167 K N -1.130 119.271 120.400 0.003 0.000 2.550 167 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 167 K C -0.535 175.913 176.600 -0.253 0.000 1.429 167 K CA -0.030 56.167 56.287 -0.151 0.000 0.997 167 K CB 0.523 32.888 32.500 -0.225 0.000 1.328 167 K HN -0.124 nan 8.250 nan 0.000 0.546 168 Y N 1.906 122.223 120.300 0.028 0.000 2.420 168 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 168 Y C -0.532 175.395 175.900 0.045 0.000 1.094 168 Y CA -0.733 57.387 58.100 0.033 0.000 1.126 168 Y CB 1.726 40.213 38.460 0.044 0.000 1.217 168 Y HN -0.243 nan 8.280 nan 0.000 0.462 169 K N 2.897 123.406 120.400 0.181 0.000 2.221 169 K HA 0.402 4.722 4.320 -0.000 0.000 0.258 169 K C -1.619 175.023 176.600 0.069 0.000 0.944 169 K CA -0.748 55.601 56.287 0.104 0.000 0.823 169 K CB 2.046 34.567 32.500 0.035 0.000 1.113 169 K HN 0.536 nan 8.250 nan 0.000 0.431 170 F N 1.379 121.195 119.950 -0.225 0.000 2.436 170 F HA 0.309 4.836 4.527 -0.000 0.000 0.340 170 F C -0.272 175.294 175.800 -0.390 0.000 1.113 170 F CA -0.222 57.533 58.000 -0.409 0.000 1.022 170 F CB 1.585 40.023 39.000 -0.937 0.000 1.128 170 F HN 0.419 nan 8.300 nan 0.000 0.466 171 S N 7.761 123.064 115.700 -0.661 0.000 2.381 171 S HA 0.328 4.798 4.470 -0.000 0.000 0.193 171 S C -1.718 172.624 174.600 -0.431 0.000 1.287 171 S CA -0.622 57.347 58.200 -0.385 0.000 1.199 171 S CB 0.131 63.220 63.200 -0.186 0.000 1.214 171 S HN 0.696 nan 8.310 nan 0.000 0.444 172 L N 4.313 125.285 121.223 -0.417 0.000 2.313 172 L HA 0.699 5.039 4.340 -0.000 0.000 0.282 172 L C -0.121 176.699 176.870 -0.084 0.000 1.092 172 L CA 0.827 55.526 54.840 -0.235 0.000 0.831 172 L CB 0.868 42.891 42.059 -0.061 0.000 1.159 172 L HN 0.671 nan 8.230 nan 0.000 0.442 176 T N -0.478 114.098 114.554 0.037 0.000 3.160 176 T HA 0.437 4.787 4.350 -0.000 0.000 0.257 176 T C 0.867 175.759 174.700 0.320 0.000 1.147 176 T CA 1.033 63.267 62.100 0.223 0.000 1.064 176 T CB -0.360 68.682 68.868 0.291 0.000 0.949 176 T HN 1.913 nan 8.240 nan 0.000 0.526 177 A N 1.704 124.624 122.820 0.166 0.000 2.354 177 A HA 0.581 4.901 4.320 -0.000 0.000 0.269 177 A C 1.549 179.232 177.584 0.166 0.000 1.109 177 A CA -0.181 51.952 52.037 0.160 0.000 0.800 177 A CB 0.594 19.651 19.000 0.096 0.000 1.045 177 A HN 0.419 nan 8.150 nan 0.000 0.489 178 S N 1.547 117.354 115.700 0.177 0.000 2.507 178 S HA 0.110 4.580 4.470 -0.000 0.000 0.235 178 S C 0.555 175.215 174.600 0.099 0.000 0.988 178 S CA 1.195 59.491 58.200 0.161 0.000 0.944 178 S CB -0.520 62.768 63.200 0.147 0.000 0.762 178 S HN 0.907 nan 8.310 nan 0.000 0.526 179 I N -0.886 119.730 120.570 0.078 0.000 2.897 179 I HA 0.560 4.730 4.170 -0.000 0.000 0.299 179 I C -1.839 174.305 176.117 0.045 0.000 1.527 179 I CA -1.122 60.211 61.300 0.055 0.000 0.979 179 I CB 1.518 39.547 38.000 0.048 0.000 1.360 179 I HN 0.088 nan 8.210 nan 0.000 0.495 180 A N 4.071 126.913 122.820 0.036 0.000 2.301 180 A HA 0.568 4.888 4.320 -0.000 0.000 0.312 180 A C -0.124 177.470 177.584 0.017 0.000 1.182 180 A CA -0.537 51.516 52.037 0.026 0.000 0.826 180 A CB 0.728 19.743 19.000 0.024 0.000 1.134 180 A HN 0.725 nan 8.150 nan 0.000 0.501 181 R N 1.768 122.274 120.500 0.010 0.000 3.206 181 R HA 0.364 4.704 4.340 -0.000 0.000 0.209 181 R C 0.854 177.149 176.300 -0.008 0.000 1.632 181 R CA 1.199 57.300 56.100 0.002 0.000 1.234 181 R CB -0.840 29.459 30.300 -0.001 0.000 1.270 181 R HN 0.992 nan 8.270 nan 0.000 0.665 182 G N 1.891 110.690 108.800 -0.002 0.000 4.103 182 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.163 182 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.163 182 G C 0.722 175.625 174.900 0.005 0.000 0.840 182 G CA -0.182 44.914 45.100 -0.007 0.000 0.905 182 G HN 0.380 nan 8.290 nan 0.000 0.377 183 K N 0.436 120.843 120.400 0.012 0.000 2.262 183 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 183 K C 2.144 178.753 176.600 0.016 0.000 1.049 183 K CA 0.413 56.710 56.287 0.018 0.000 0.979 183 K CB -0.065 32.451 32.500 0.026 0.000 0.773 183 K HN 0.391 nan 8.250 nan 0.000 0.474 184 I N 1.606 122.184 120.570 0.013 0.000 2.193 184 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 184 I C 1.892 178.014 176.117 0.008 0.000 1.084 184 I CA 0.706 62.013 61.300 0.012 0.000 1.365 184 I CB -0.454 37.552 38.000 0.011 0.000 1.064 184 I HN 0.113 nan 8.210 nan 0.000 0.410 185 L N -0.110 121.117 121.223 0.006 0.000 2.456 185 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 185 L C 2.064 178.938 176.870 0.006 0.000 1.148 185 L CA 1.485 56.327 54.840 0.004 0.000 0.825 185 L CB -1.438 40.622 42.059 0.001 0.000 0.937 185 L HN 0.132 nan 8.230 nan 0.000 0.450 186 E N 1.298 121.503 120.200 0.008 0.000 2.046 186 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 186 E C 2.275 178.881 176.600 0.010 0.000 0.982 186 E CA 1.484 57.891 56.400 0.010 0.000 0.800 186 E CB -0.357 29.351 29.700 0.013 0.000 0.756 186 E HN 0.499 nan 8.360 nan 0.000 0.449 187 A N 0.180 123.007 122.820 0.011 0.000 2.178 187 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 187 A C 2.028 179.617 177.584 0.008 0.000 1.157 187 A CA 1.075 53.118 52.037 0.010 0.000 0.689 187 A CB -0.530 18.477 19.000 0.011 0.000 0.787 187 A HN 0.359 nan 8.150 nan 0.000 0.465 188 L N 0.518 121.745 121.223 0.007 0.000 2.023 188 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 188 L C 1.780 178.654 176.870 0.006 0.000 1.073 188 L CA 1.787 56.631 54.840 0.006 0.000 0.745 188 L CB -0.297 41.765 42.059 0.005 0.000 0.900 188 L HN 0.516 nan 8.230 nan 0.000 0.435 189 R N 0.446 120.950 120.500 0.007 0.000 4.518 189 R HA 0.188 4.528 4.340 -0.000 0.000 0.243 189 R C 0.070 176.375 176.300 0.008 0.000 1.720 189 R CA 0.296 56.401 56.100 0.007 0.000 1.526 189 R CB -0.477 29.828 30.300 0.008 0.000 1.425 189 R HN 0.506 nan 8.270 nan 0.000 0.787 190 K N -0.167 120.237 120.400 0.008 0.000 2.575 190 K HA 0.047 4.367 4.320 -0.000 0.000 0.160 190 K C -0.536 176.069 176.600 0.007 0.000 1.410 190 K CA -0.737 55.555 56.287 0.008 0.000 1.112 190 K CB 0.150 32.655 32.500 0.009 0.000 1.247 190 K HN 0.068 nan 8.250 nan 0.000 0.510 191 K N 2.169 122.573 120.400 0.006 0.000 3.415 191 K HA -0.191 4.129 4.320 -0.000 0.000 0.271 191 K C 0.263 176.867 176.600 0.006 0.000 0.876 191 K CA 1.520 57.810 56.287 0.006 0.000 0.670 191 K CB -1.724 30.779 32.500 0.005 0.000 1.510 191 K HN 0.658 nan 8.250 nan 0.000 0.455 192 I N -3.506 117.068 120.570 0.007 0.000 3.170 192 I HA 0.406 4.576 4.170 -0.000 0.000 0.312 192 I C 0.355 176.477 176.117 0.008 0.000 1.085 192 I CA -1.467 59.837 61.300 0.008 0.000 0.999 192 I CB 1.296 39.302 38.000 0.008 0.000 1.233 192 I HN -0.142 nan 8.210 nan 0.000 0.467 193 K N 1.715 122.121 120.400 0.009 0.000 2.344 193 K HA 0.307 4.627 4.320 -0.000 0.000 0.260 193 K C -0.279 176.329 176.600 0.012 0.000 0.988 193 K CA 0.065 56.358 56.287 0.010 0.000 0.909 193 K CB 0.554 33.061 32.500 0.011 0.000 0.968 193 K HN 0.616 nan 8.250 nan 0.000 0.505 194 I N -1.822 118.756 120.570 0.013 0.000 2.797 194 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 194 I C -2.534 173.595 176.117 0.020 0.000 1.033 194 I CA -3.026 58.284 61.300 0.017 0.000 1.071 194 I CB 1.732 39.742 38.000 0.017 0.000 1.255 194 I HN 0.321 nan 8.210 nan 0.000 0.445 195 P HA 0.040 nan 4.420 nan 0.000 0.272 195 P C -1.172 176.145 177.300 0.029 0.000 1.243 195 P CA 0.050 63.169 63.100 0.031 0.000 0.803 195 P CB 0.300 32.024 31.700 0.039 0.000 0.974 196 E N -0.105 120.114 120.200 0.032 0.000 2.174 196 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 196 E C 0.681 177.301 176.600 0.033 0.000 0.992 196 E CA -0.099 56.318 56.400 0.027 0.000 0.803 196 E CB 0.600 30.315 29.700 0.025 0.000 1.090 196 E HN 0.749 nan 8.360 nan 0.000 0.396 197 G N 2.121 110.937 108.800 0.025 0.000 2.179 197 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 197 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 197 G C 0.982 175.904 174.900 0.036 0.000 0.990 197 G CA 0.029 45.146 45.100 0.028 0.000 0.646 197 G HN 0.647 nan 8.290 nan 0.000 0.517 198 C N 0.806 120.128 119.300 0.036 0.000 2.467 198 C HA 0.656 5.116 4.460 -0.000 0.000 0.279 198 C C 1.746 176.754 174.990 0.030 0.000 1.347 198 C CA 1.531 60.576 59.018 0.044 0.000 1.748 198 C CB -0.828 26.938 27.740 0.043 0.000 1.977 198 C HN 1.326 nan 8.230 nan 0.000 0.501 199 A N -0.394 122.434 122.820 0.014 0.000 2.594 199 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 199 A C -0.919 176.656 177.584 -0.014 0.000 1.105 199 A CA -0.142 51.896 52.037 0.002 0.000 0.694 199 A CB 0.997 20.000 19.000 0.005 0.000 1.291 199 A HN 0.601 nan 8.150 nan 0.000 0.410 200 V N -1.012 118.888 119.914 -0.024 0.000 3.102 200 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 200 V C -0.243 175.834 176.094 -0.029 0.000 1.135 200 V CA -0.415 61.863 62.300 -0.036 0.000 1.022 200 V CB 1.713 33.500 31.823 -0.060 0.000 1.056 200 V HN 1.098 nan 8.190 nan 0.000 0.436 201 D N 1.093 121.475 120.400 -0.030 0.000 2.430 201 D HA 0.107 4.747 4.640 -0.000 0.000 0.285 201 D C 1.092 177.376 176.300 -0.027 0.000 1.210 201 D CA 0.003 53.988 54.000 -0.024 0.000 1.080 201 D CB 0.567 41.355 40.800 -0.022 0.000 1.134 201 D HN 0.679 nan 8.370 nan 0.000 0.562 202 K N -0.874 119.513 120.400 -0.023 0.000 2.209 202 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 202 K C 0.060 176.643 176.600 -0.028 0.000 1.048 202 K CA 1.298 57.572 56.287 -0.023 0.000 0.940 202 K CB 0.033 32.522 32.500 -0.018 0.000 0.729 202 K HN 0.343 nan 8.250 nan 0.000 0.451 203 D N -1.126 119.254 120.400 -0.032 0.000 2.623 203 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 203 D C 0.392 176.662 176.300 -0.050 0.000 1.294 203 D CA 0.433 54.411 54.000 -0.037 0.000 0.824 203 D CB 1.101 41.883 40.800 -0.031 0.000 1.070 203 D HN 0.401 nan 8.370 nan 0.000 0.487 204 G N 1.794 110.559 108.800 -0.058 0.000 2.184 204 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 204 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 204 G C 0.372 175.222 174.900 -0.084 0.000 0.975 204 G CA 0.120 45.172 45.100 -0.081 0.000 0.642 204 G HN 0.277 nan 8.290 nan 0.000 0.536 205 K N 1.239 121.602 120.400 -0.062 0.000 2.234 205 K HA 0.421 4.741 4.320 -0.000 0.000 0.282 205 K C -2.390 174.181 176.600 -0.047 0.000 1.039 205 K CA -1.961 54.293 56.287 -0.055 0.000 0.928 205 K CB 1.181 33.657 32.500 -0.040 0.000 1.039 205 K HN -0.004 nan 8.250 nan 0.000 0.470 206 P HA -0.037 nan 4.420 nan 0.000 0.264 206 P C -0.988 176.299 177.300 -0.022 0.000 1.183 206 P CA 0.309 63.388 63.100 -0.035 0.000 0.763 206 P CB 0.600 32.282 31.700 -0.031 0.000 0.807 207 T N 0.875 115.419 114.554 -0.016 0.000 2.909 207 T HA 0.457 4.807 4.350 -0.000 0.000 0.299 207 T C 0.722 175.420 174.700 -0.003 0.000 1.073 207 T CA -0.452 61.642 62.100 -0.010 0.000 0.999 207 T CB 1.572 70.433 68.868 -0.011 0.000 1.098 207 T HN 0.392 nan 8.240 nan 0.000 0.477 208 T N -2.441 112.113 114.554 0.000 0.000 3.003 208 T HA 0.224 4.574 4.350 -0.000 0.000 0.261 208 T C 0.145 174.848 174.700 0.004 0.000 1.003 208 T CA -0.270 61.833 62.100 0.005 0.000 0.917 208 T CB -0.001 68.871 68.868 0.007 0.000 1.084 208 T HN 0.484 nan 8.240 nan 0.000 0.522 209 D N 2.822 123.223 120.400 0.002 0.000 2.325 209 D HA 0.305 4.945 4.640 -0.000 0.000 0.251 209 D C -1.545 174.756 176.300 0.002 0.000 1.196 209 D CA -2.351 51.650 54.000 0.002 0.000 0.866 209 D CB 1.640 42.440 40.800 -0.000 0.000 1.101 209 D HN -0.072 nan 8.370 nan 0.000 0.476 210 P HA -0.214 nan 4.420 nan 0.000 0.216 210 P C 0.922 178.223 177.300 0.002 0.000 1.153 210 P CA 1.782 64.884 63.100 0.004 0.000 0.858 210 P CB 0.105 31.808 31.700 0.005 0.000 0.789 211 A N 0.384 123.205 122.820 0.001 0.000 1.841 211 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 211 A C 2.099 179.682 177.584 -0.003 0.000 1.199 211 A CA 2.179 54.215 52.037 -0.001 0.000 0.621 211 A CB -1.254 17.745 19.000 -0.001 0.000 0.835 211 A HN 0.151 nan 8.150 nan 0.000 0.445 212 K N -0.435 119.963 120.400 -0.004 0.000 2.211 212 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 212 K C 2.050 178.646 176.600 -0.007 0.000 1.047 212 K CA 1.132 57.415 56.287 -0.006 0.000 0.935 212 K CB -0.283 32.212 32.500 -0.007 0.000 0.728 212 K HN 0.475 nan 8.250 nan 0.000 0.452 213 A N 0.784 123.601 122.820 -0.004 0.000 2.072 213 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 213 A C 1.846 179.428 177.584 -0.002 0.000 1.156 213 A CA 0.464 52.499 52.037 -0.004 0.000 0.701 213 A CB -0.014 18.986 19.000 0.000 0.000 0.816 213 A HN 0.069 nan 8.150 nan 0.000 0.458 214 L N -0.144 121.078 121.223 -0.002 0.000 2.395 214 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 214 L C 0.578 177.445 176.870 -0.004 0.000 1.130 214 L CA 1.291 56.130 54.840 -0.002 0.000 0.826 214 L CB -0.560 41.498 42.059 -0.001 0.000 0.941 214 L HN 0.322 nan 8.230 nan 0.000 0.451 215 E N -0.451 119.745 120.200 -0.006 0.000 2.815 215 E HA 0.426 4.776 4.350 -0.000 0.000 0.211 215 E C 0.645 177.240 176.600 -0.010 0.000 1.004 215 E CA 0.047 56.442 56.400 -0.007 0.000 1.173 215 E CB 0.836 30.532 29.700 -0.007 0.000 1.163 215 E HN 0.292 nan 8.360 nan 0.000 0.449 216 G N -0.637 108.157 108.800 -0.010 0.000 2.896 216 G HA2 0.361 4.321 3.960 -0.000 0.000 0.247 216 G HA3 0.361 4.321 3.960 -0.000 0.000 0.247 216 G C -0.992 173.901 174.900 -0.012 0.000 1.187 216 G CA -0.336 44.756 45.100 -0.014 0.000 0.837 216 G HN 0.208 nan 8.290 nan 0.000 0.559 217 C N 0.004 119.294 119.300 -0.016 0.000 2.435 217 C HA 0.725 5.185 4.460 -0.000 0.000 0.333 217 C C 0.412 175.399 174.990 -0.005 0.000 1.202 217 C CA -0.404 58.607 59.018 -0.012 0.000 1.830 217 C CB 0.440 28.167 27.740 -0.021 0.000 2.326 217 C HN 0.490 nan 8.230 nan 0.000 0.507 218 I N 2.285 122.860 120.570 0.008 0.000 2.612 218 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 218 I C -0.096 176.037 176.117 0.026 0.000 1.011 218 I CA -0.101 61.212 61.300 0.022 0.000 1.326 218 I CB 0.544 38.565 38.000 0.034 0.000 1.427 218 I HN 0.388 nan 8.210 nan 0.000 0.537 219 L N 5.687 126.932 121.223 0.036 0.000 2.352 219 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 219 L C -2.291 174.636 176.870 0.094 0.000 1.034 219 L CA -1.813 53.052 54.840 0.042 0.000 0.806 219 L CB 1.090 43.163 42.059 0.023 0.000 1.244 219 L HN 0.270 nan 8.230 nan 0.000 0.447 220 P HA 0.020 nan 4.420 nan 0.000 0.272 220 P C 0.146 177.521 177.300 0.125 0.000 1.240 220 P CA -0.258 62.933 63.100 0.151 0.000 0.791 220 P CB 0.352 32.149 31.700 0.161 0.000 0.978 221 F N -0.780 119.225 119.950 0.092 0.000 2.456 221 F HA 0.296 4.823 4.527 -0.000 0.000 0.298 221 F C 1.075 176.922 175.800 0.078 0.000 1.104 221 F CA 0.711 58.756 58.000 0.074 0.000 1.435 221 F CB -0.680 38.354 39.000 0.057 0.000 1.078 221 F HN 0.244 nan 8.300 nan 0.000 0.546 222 G N 0.157 108.501 108.800 -0.759 0.000 4.956 222 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 222 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 222 G C 0.650 175.393 174.900 -0.263 0.000 1.352 222 G CA -0.085 44.704 45.100 -0.520 0.000 0.983 222 G HN 0.764 nan 8.290 nan 0.000 0.581 223 G N 1.923 110.684 108.800 -0.064 0.000 2.627 223 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.312 223 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.312 223 G C -0.724 174.106 174.900 -0.115 0.000 1.299 223 G CA 0.548 45.673 45.100 0.040 0.000 0.989 223 G HN 0.348 nan 8.290 nan 0.000 0.547 224 P HA 0.074 nan 4.420 nan 0.000 0.219 224 P C 1.774 178.983 177.300 -0.151 0.000 1.150 224 P CA 1.789 64.641 63.100 -0.412 0.000 0.814 224 P CB -0.041 31.239 31.700 -0.701 0.000 0.787 225 K N -0.454 119.816 120.400 -0.217 0.000 2.026 225 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 225 K C 2.343 178.795 176.600 -0.246 0.000 1.048 225 K CA 1.689 57.861 56.287 -0.192 0.000 0.929 225 K CB -1.021 31.381 32.500 -0.163 0.000 0.713 225 K HN 0.152 nan 8.250 nan 0.000 0.439 226 G N 0.508 109.046 108.800 -0.436 0.000 2.402 226 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 226 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 226 G C 1.422 176.192 174.900 -0.216 0.000 1.162 226 G CA 0.757 45.418 45.100 -0.732 0.000 0.777 226 G HN 0.357 nan 8.290 nan 0.000 0.539 227 Y N 2.109 122.297 120.300 -0.186 0.000 2.165 227 Y HA -0.068 4.482 4.550 0.000 0.000 0.286 227 Y C 2.586 178.468 175.900 -0.030 0.000 1.155 227 Y CA 1.527 59.599 58.100 -0.046 0.000 1.164 227 Y CB -0.690 37.786 38.460 0.026 0.000 0.978 227 Y HN 0.078 nan 8.280 nan 0.000 0.513 228 G N 0.671 109.167 108.800 -0.507 0.000 2.422 228 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 228 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 228 G C 1.679 176.411 174.900 -0.281 0.000 1.146 228 G CA 1.151 45.930 45.100 -0.534 0.000 0.769 228 G HN 0.487 nan 8.290 nan 0.000 0.547 229 L N 0.596 121.732 121.223 -0.145 0.000 2.056 229 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 229 L C 3.382 180.245 176.870 -0.012 0.000 1.078 229 L CA 0.936 55.756 54.840 -0.034 0.000 0.749 229 L CB -0.431 41.677 42.059 0.082 0.000 0.901 229 L HN 0.279 nan 8.230 nan 0.000 0.433 230 A N -0.070 122.754 122.820 0.008 0.000 1.933 230 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 230 A C 2.325 179.903 177.584 -0.011 0.000 1.175 230 A CA 1.419 53.485 52.037 0.047 0.000 0.628 230 A CB -0.635 18.431 19.000 0.110 0.000 0.814 230 A HN 0.386 nan 8.150 nan 0.000 0.444 231 L N -0.931 120.229 121.223 -0.105 0.000 2.027 231 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 231 L C 2.934 179.756 176.870 -0.081 0.000 1.074 231 L CA 1.345 56.116 54.840 -0.115 0.000 0.745 231 L CB -0.456 41.436 42.059 -0.278 0.000 0.898 231 L HN 0.434 nan 8.230 nan 0.000 0.433 232 A N 0.072 122.838 122.820 -0.091 0.000 1.933 232 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 232 A C 2.083 179.643 177.584 -0.039 0.000 1.175 232 A CA 1.503 53.503 52.037 -0.061 0.000 0.628 232 A CB -0.643 18.322 19.000 -0.059 0.000 0.814 232 A HN 0.462 nan 8.150 nan 0.000 0.444 233 I N -0.338 120.215 120.570 -0.029 0.000 2.226 233 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 233 I C 1.580 177.678 176.117 -0.032 0.000 1.100 233 I CA 0.832 62.117 61.300 -0.025 0.000 1.374 233 I CB -0.359 37.636 38.000 -0.008 0.000 1.057 233 I HN 0.438 nan 8.210 nan 0.000 0.413 237 S N 1.056 116.722 115.700 -0.057 0.000 2.423 237 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 237 S C 1.589 176.151 174.600 -0.063 0.000 1.014 237 S CA 1.422 59.574 58.200 -0.080 0.000 0.965 237 S CB 0.038 63.183 63.200 -0.093 0.000 0.785 237 S HN 0.470 nan 8.310 nan 0.000 0.495 238 A N 1.154 123.948 122.820 -0.044 0.000 2.423 238 A HA 0.354 4.674 4.320 -0.000 0.000 0.246 238 A C 1.581 179.153 177.584 -0.021 0.000 1.278 238 A CA -0.338 51.680 52.037 -0.033 0.000 0.903 238 A CB -0.688 18.295 19.000 -0.029 0.000 0.997 238 A HN 0.625 nan 8.150 nan 0.000 0.510 239 I N -3.565 116.993 120.570 -0.019 0.000 3.083 239 I HA 0.050 4.220 4.170 -0.000 0.000 0.273 239 I C 1.377 177.493 176.117 -0.003 0.000 1.297 239 I CA 1.208 62.502 61.300 -0.010 0.000 1.452 239 I CB -0.108 37.887 38.000 -0.009 0.000 1.078 239 I HN 0.131 nan 8.210 nan 0.000 0.484 240 G N 0.710 109.510 108.800 0.000 0.000 3.284 240 G HA2 0.396 4.356 3.960 -0.000 0.000 0.236 240 G HA3 0.396 4.356 3.960 -0.000 0.000 0.236 240 G C 1.074 175.978 174.900 0.005 0.000 1.158 240 G CA 0.246 45.351 45.100 0.009 0.000 0.774 240 G HN 0.758 nan 8.290 nan 0.000 0.545 241 G N -1.416 107.383 108.800 -0.001 0.000 2.148 241 G HA2 0.173 4.133 3.960 -0.000 0.000 0.203 241 G HA3 0.173 4.133 3.960 -0.000 0.000 0.203 241 G C 0.569 175.465 174.900 -0.006 0.000 0.993 241 G CA 0.094 45.193 45.100 -0.002 0.000 0.661 241 G HN 1.143 nan 8.290 nan 0.000 0.518 242 A N -0.296 122.518 122.820 -0.011 0.000 2.292 242 A HA 0.666 4.986 4.320 -0.000 0.000 0.265 242 A C 0.659 178.232 177.584 -0.018 0.000 1.133 242 A CA -0.012 52.015 52.037 -0.017 0.000 0.807 242 A CB 0.381 19.364 19.000 -0.028 0.000 1.102 242 A HN 0.273 nan 8.150 nan 0.000 0.502 243 E N -0.882 119.306 120.200 -0.020 0.000 2.345 243 E HA 0.455 4.805 4.350 -0.000 0.000 0.259 243 E C -0.192 176.396 176.600 -0.020 0.000 1.117 243 E CA -0.171 56.218 56.400 -0.018 0.000 0.913 243 E CB 1.384 31.074 29.700 -0.017 0.000 1.057 243 E HN 0.592 nan 8.360 nan 0.000 0.432 244 V N -2.424 117.482 119.914 -0.014 0.000 3.074 244 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 244 V C 0.793 176.883 176.094 -0.006 0.000 1.117 244 V CA -0.215 62.078 62.300 -0.012 0.000 1.014 244 V CB 0.936 32.753 31.823 -0.009 0.000 1.057 244 V HN 0.871 nan 8.190 nan 0.000 0.438 245 G N 2.445 111.245 108.800 -0.001 0.000 2.614 245 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.303 245 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.303 245 G C 1.063 175.964 174.900 0.001 0.000 1.270 245 G CA 1.651 46.754 45.100 0.006 0.000 0.988 245 G HN 2.350 nan 8.290 nan 0.000 0.551 246 T N -1.009 113.546 114.554 0.002 0.000 3.113 246 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 246 T C 1.790 176.488 174.700 -0.005 0.000 1.143 246 T CA 1.771 63.871 62.100 -0.001 0.000 1.090 246 T CB -0.021 68.847 68.868 0.000 0.000 0.922 246 T HN 0.540 nan 8.240 nan 0.000 0.521 247 K N 1.078 121.474 120.400 -0.006 0.000 2.418 247 K HA 0.188 4.508 4.320 -0.000 0.000 0.195 247 K C 0.431 177.024 176.600 -0.012 0.000 1.035 247 K CA 0.073 56.355 56.287 -0.008 0.000 1.003 247 K CB 0.019 32.514 32.500 -0.008 0.000 0.793 247 K HN 0.332 nan 8.250 nan 0.000 0.494 248 V N 3.838 123.743 119.914 -0.014 0.000 2.446 248 V HA 0.002 4.122 4.120 -0.000 0.000 0.276 248 V C 0.504 176.586 176.094 -0.020 0.000 1.030 248 V CA 0.423 62.711 62.300 -0.020 0.000 1.033 248 V CB 0.218 32.028 31.823 -0.023 0.000 0.993 248 V HN 0.102 nan 8.190 nan 0.000 0.477 249 K N 2.800 123.187 120.400 -0.022 0.000 2.395 249 K HA 0.622 4.942 4.320 -0.000 0.000 0.245 249 K C 0.826 177.409 176.600 -0.028 0.000 1.017 249 K CA -0.281 55.992 56.287 -0.023 0.000 0.852 249 K CB 1.863 34.351 32.500 -0.020 0.000 1.311 249 K HN 0.814 nan 8.250 nan 0.000 0.452 250 G N 0.922 109.704 108.800 -0.030 0.000 2.273 250 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 250 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 250 G C 0.528 175.404 174.900 -0.040 0.000 1.047 250 G CA 1.220 46.297 45.100 -0.038 0.000 0.869 250 G HN 0.649 nan 8.290 nan 0.000 0.502 251 T N -5.016 109.516 114.554 -0.035 0.000 3.040 251 T HA 0.641 4.991 4.350 -0.000 0.000 0.250 251 T C 1.493 176.155 174.700 -0.062 0.000 1.058 251 T CA 1.086 63.170 62.100 -0.027 0.000 0.988 251 T CB 0.776 69.636 68.868 -0.013 0.000 0.993 251 T HN 1.505 nan 8.240 nan 0.000 0.519 252 A N 0.721 123.504 122.820 -0.062 0.000 2.674 252 A HA 0.492 4.812 4.320 -0.000 0.000 0.274 252 A C 0.101 177.651 177.584 -0.057 0.000 1.065 252 A CA -0.501 51.493 52.037 -0.072 0.000 0.978 252 A CB 0.195 19.163 19.000 -0.053 0.000 1.242 252 A HN 0.328 nan 8.150 nan 0.000 0.583 253 N N 0.390 119.058 118.700 -0.054 0.000 2.549 253 N HA 0.423 5.163 4.740 -0.000 0.000 0.281 253 N C -2.600 172.878 175.510 -0.053 0.000 1.084 253 N CA -1.814 51.209 53.050 -0.045 0.000 0.862 253 N CB 2.033 40.499 38.487 -0.035 0.000 1.333 253 N HN -0.187 nan 8.380 nan 0.000 0.523 254 P HA -0.089 nan 4.420 nan 0.000 0.220 254 P C 0.286 177.554 177.300 -0.054 0.000 1.144 254 P CA 1.171 64.232 63.100 -0.065 0.000 0.800 254 P CB 0.406 32.072 31.700 -0.057 0.000 0.772 255 E N -0.834 119.342 120.200 -0.041 0.000 2.478 255 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 255 E C 0.309 176.891 176.600 -0.030 0.000 1.045 255 E CA 0.283 56.664 56.400 -0.032 0.000 0.868 255 E CB 0.194 29.880 29.700 -0.024 0.000 0.885 255 E HN 0.458 nan 8.360 nan 0.000 0.505 256 E N 0.541 120.720 120.200 -0.035 0.000 2.244 256 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 256 E C -0.535 176.044 176.600 -0.035 0.000 0.914 256 E CA -0.888 55.493 56.400 -0.031 0.000 0.794 256 E CB 1.424 31.108 29.700 -0.028 0.000 1.210 256 E HN -0.143 nan 8.360 nan 0.000 0.414 257 R N 1.002 121.485 120.500 -0.029 0.000 2.347 257 R HA 0.112 4.452 4.340 -0.000 0.000 0.304 257 R C -0.128 176.154 176.300 -0.030 0.000 1.072 257 R CA -0.256 55.827 56.100 -0.029 0.000 0.980 257 R CB 0.449 30.737 30.300 -0.021 0.000 0.986 257 R HN 0.530 nan 8.270 nan 0.000 0.448 258 C N 2.061 121.340 119.300 -0.034 0.000 2.676 258 C HA 0.163 4.623 4.460 -0.000 0.000 0.416 258 C C 1.308 176.281 174.990 -0.028 0.000 1.299 258 C CA 0.572 59.570 59.018 -0.033 0.000 2.048 258 C CB 0.059 27.778 27.740 -0.035 0.000 2.713 258 C HN 0.849 nan 8.230 nan 0.000 0.624 259 T N 2.380 116.915 114.554 -0.031 0.000 3.326 259 T HA 0.127 4.477 4.350 -0.000 0.000 0.302 259 T C -0.189 174.490 174.700 -0.035 0.000 0.908 259 T CA -0.278 61.806 62.100 -0.027 0.000 0.933 259 T CB -0.114 68.740 68.868 -0.023 0.000 1.194 259 T HN 0.857 nan 8.240 nan 0.000 0.585 260 K N 0.786 121.157 120.400 -0.049 0.000 2.117 260 K HA 0.749 5.069 4.320 -0.000 0.000 0.240 260 K C 0.467 177.023 176.600 -0.073 0.000 1.031 260 K CA -0.557 55.689 56.287 -0.069 0.000 0.909 260 K CB 0.225 32.665 32.500 -0.100 0.000 1.097 260 K HN 0.049 nan 8.250 nan 0.000 0.492 261 G N -0.183 108.563 108.800 -0.090 0.000 2.533 261 G HA2 0.538 4.497 3.960 -0.000 0.000 0.304 261 G HA3 0.538 4.497 3.960 -0.000 0.000 0.304 261 G C -1.478 173.341 174.900 -0.135 0.000 1.263 261 G CA -0.778 44.273 45.100 -0.081 0.000 0.964 261 G HN 0.609 nan 8.290 nan 0.000 0.479 262 D N 0.014 120.349 120.400 -0.109 0.000 2.527 262 D HA 0.474 5.114 4.640 -0.000 0.000 0.233 262 D C -0.895 175.274 176.300 -0.218 0.000 1.063 262 D CA -0.339 53.525 54.000 -0.226 0.000 0.880 262 D CB 2.795 43.486 40.800 -0.182 0.000 1.457 262 D HN 0.172 nan 8.370 nan 0.000 0.475 263 L N 1.679 122.671 121.223 -0.384 0.000 2.381 263 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 263 L C -1.530 175.089 176.870 -0.418 0.000 0.988 263 L CA -0.640 54.062 54.840 -0.231 0.000 0.824 263 L CB 1.169 43.154 42.059 -0.123 0.000 1.263 263 L HN 0.297 nan 8.230 nan 0.000 0.410 264 F N 5.038 125.000 119.950 0.021 0.000 2.467 264 F HA 0.565 5.092 4.527 0.000 0.000 0.336 264 F C 0.182 175.992 175.800 0.017 0.000 1.123 264 F CA -0.494 57.519 58.000 0.022 0.000 0.964 264 F CB 1.785 40.792 39.000 0.011 0.000 1.136 264 F HN 0.159 nan 8.300 nan 0.000 0.447 265 I N 2.831 123.504 120.570 0.170 0.000 2.545 265 I HA 0.719 4.889 4.170 -0.000 0.000 0.292 265 I C -0.700 175.473 176.117 0.094 0.000 1.040 265 I CA -0.998 60.361 61.300 0.100 0.000 1.068 265 I CB 2.045 40.075 38.000 0.051 0.000 1.251 265 I HN 0.655 nan 8.210 nan 0.000 0.424 266 A N 7.525 130.382 122.820 0.061 0.000 2.330 266 A HA 0.846 5.166 4.320 -0.000 0.000 0.313 266 A C -0.802 176.785 177.584 0.006 0.000 1.124 266 A CA -0.461 51.599 52.037 0.038 0.000 0.774 266 A CB 0.948 19.967 19.000 0.032 0.000 1.198 266 A HN 0.661 nan 8.150 nan 0.000 0.465 267 I N 2.171 122.734 120.570 -0.012 0.000 2.441 267 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 267 I C -0.438 175.659 176.117 -0.033 0.000 0.994 267 I CA -0.860 60.422 61.300 -0.030 0.000 1.144 267 I CB 2.070 40.004 38.000 -0.111 0.000 1.314 267 I HN 0.636 nan 8.210 nan 0.000 0.445 268 N N 7.885 126.622 118.700 0.061 0.000 2.501 268 N HA 0.338 5.078 4.740 -0.000 0.000 0.245 268 N C -2.097 173.545 175.510 0.221 0.000 0.974 268 N CA -2.386 50.721 53.050 0.094 0.000 0.941 268 N CB 1.770 40.325 38.487 0.113 0.000 1.122 268 N HN 0.192 nan 8.380 nan 0.000 0.507 269 P HA -0.098 nan 4.420 nan 0.000 0.222 269 P C 0.880 178.266 177.300 0.145 0.000 1.147 269 P CA 0.756 63.809 63.100 -0.079 0.000 0.790 269 P CB 0.492 31.843 31.700 -0.582 0.000 0.780 270 E N -0.623 119.665 120.200 0.146 0.000 2.160 270 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 270 E C 1.228 177.837 176.600 0.014 0.000 0.991 270 E CA 1.330 57.784 56.400 0.089 0.000 0.810 270 E CB -1.049 28.694 29.700 0.071 0.000 0.742 270 E HN 0.197 nan 8.360 nan 0.000 0.466 271 F N -0.936 118.978 119.950 -0.060 0.000 2.802 271 F HA 0.196 4.723 4.527 -0.000 0.000 0.300 271 F C 0.291 175.764 175.800 -0.546 0.000 1.168 271 F CA 0.304 58.119 58.000 -0.307 0.000 1.433 271 F CB 0.047 38.780 39.000 -0.445 0.000 1.115 271 F HN -0.110 nan 8.300 nan 0.000 0.582 275 K N -0.022 120.437 120.400 0.098 0.000 1.978 275 K HA -0.101 4.219 4.320 -0.000 0.000 0.214 275 K C 1.923 178.627 176.600 0.172 0.000 1.049 275 K CA 2.152 58.518 56.287 0.131 0.000 0.939 275 K CB -0.064 32.492 32.500 0.092 0.000 0.721 275 K HN 0.352 nan 8.250 nan 0.000 0.441 276 E N 0.733 121.002 120.200 0.114 0.000 2.110 276 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 276 E C 2.015 178.673 176.600 0.096 0.000 0.988 276 E CA 1.366 57.824 56.400 0.096 0.000 0.804 276 E CB -0.121 29.615 29.700 0.060 0.000 0.745 276 E HN 0.426 nan 8.360 nan 0.000 0.458 277 E N 0.338 120.600 120.200 0.103 0.000 2.051 277 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 277 E C 1.770 178.433 176.600 0.106 0.000 0.991 277 E CA 0.831 57.284 56.400 0.089 0.000 0.799 277 E CB -0.460 29.293 29.700 0.087 0.000 0.748 277 E HN 0.201 nan 8.360 nan 0.000 0.449 278 F N 1.808 121.767 119.950 0.014 0.000 2.043 278 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 278 F C 1.830 177.635 175.800 0.008 0.000 1.121 278 F CA 1.826 59.823 58.000 -0.006 0.000 1.199 278 F CB -0.116 38.882 39.000 -0.002 0.000 0.968 278 F HN -0.155 nan 8.300 nan 0.000 0.478 279 K N -0.162 120.274 120.400 0.060 0.000 2.074 279 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 279 K C 2.327 178.893 176.600 -0.057 0.000 1.048 279 K CA 1.829 58.106 56.287 -0.016 0.000 0.926 279 K CB -0.363 32.202 32.500 0.107 0.000 0.713 279 K HN 0.276 nan 8.250 nan 0.000 0.444 280 R N 1.563 122.050 120.500 -0.022 0.000 2.081 280 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 280 R C 2.118 178.384 176.300 -0.056 0.000 1.131 280 R CA 1.840 57.931 56.100 -0.016 0.000 0.960 280 R CB -0.041 30.261 30.300 0.004 0.000 0.856 280 R HN 0.017 nan 8.270 nan 0.000 0.436 281 K N -0.067 120.264 120.400 -0.114 0.000 2.217 281 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 281 K C 1.774 178.243 176.600 -0.217 0.000 1.051 281 K CA 0.856 57.053 56.287 -0.149 0.000 0.952 281 K CB 0.253 32.661 32.500 -0.155 0.000 0.736 281 K HN 0.070 nan 8.250 nan 0.000 0.453 282 V N 1.733 121.458 119.914 -0.316 0.000 2.307 282 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 282 V C 1.587 177.638 176.094 -0.072 0.000 1.045 282 V CA 1.928 64.075 62.300 -0.254 0.000 1.024 282 V CB -0.355 31.289 31.823 -0.298 0.000 0.651 282 V HN 0.368 nan 8.190 nan 0.000 0.449 283 D N -0.409 119.993 120.400 0.004 0.000 2.144 283 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 283 D C 2.142 178.456 176.300 0.023 0.000 0.984 283 D CA 1.166 55.246 54.000 0.134 0.000 0.834 283 D CB -0.083 40.823 40.800 0.176 0.000 0.955 283 D HN 0.530 nan 8.370 nan 0.000 0.465 284 E N 0.013 120.199 120.200 -0.023 0.000 2.031 284 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 284 E C 2.124 178.677 176.600 -0.079 0.000 0.994 284 E CA 0.531 56.909 56.400 -0.037 0.000 0.800 284 E CB -0.050 29.624 29.700 -0.043 0.000 0.752 284 E HN 0.064 nan 8.360 nan 0.000 0.447 285 L N 1.029 122.190 121.223 -0.103 0.000 2.017 285 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 285 L C 2.179 178.957 176.870 -0.153 0.000 1.073 285 L CA 1.578 56.352 54.840 -0.109 0.000 0.745 285 L CB -0.441 41.554 42.059 -0.106 0.000 0.894 285 L HN 0.188 nan 8.230 nan 0.000 0.432 286 L N -0.972 120.102 121.223 -0.248 0.000 2.141 286 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 286 L C 2.186 178.673 176.870 -0.638 0.000 1.094 286 L CA 1.261 55.830 54.840 -0.451 0.000 0.763 286 L CB -0.770 40.917 42.059 -0.619 0.000 0.908 286 L HN 0.308 nan 8.230 nan 0.000 0.437 287 D N 0.301 120.385 120.400 -0.527 0.000 2.117 287 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 287 D C 2.144 178.375 176.300 -0.115 0.000 0.987 287 D CA 1.137 55.001 54.000 -0.227 0.000 0.829 287 D CB 0.212 41.016 40.800 0.007 0.000 0.961 287 D HN 0.244 nan 8.370 nan 0.000 0.460 288 E N -0.393 119.744 120.200 -0.104 0.000 2.047 288 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 288 E C 2.124 178.692 176.600 -0.054 0.000 0.987 288 E CA 0.614 56.980 56.400 -0.058 0.000 0.799 288 E CB 0.058 29.727 29.700 -0.051 0.000 0.752 288 E HN 0.225 nan 8.360 nan 0.000 0.449 289 I N 1.378 121.902 120.570 -0.076 0.000 2.142 289 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 289 I C 2.460 178.553 176.117 -0.040 0.000 1.078 289 I CA 1.292 62.561 61.300 -0.052 0.000 1.343 289 I CB -1.029 36.940 38.000 -0.051 0.000 1.046 289 I HN 0.117 nan 8.210 nan 0.000 0.405 290 K N 0.931 121.290 120.400 -0.069 0.000 2.103 290 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 290 K C 1.480 178.089 176.600 0.015 0.000 1.048 290 K CA 1.217 57.495 56.287 -0.015 0.000 0.930 290 K CB -0.315 32.186 32.500 0.003 0.000 0.716 290 K HN 0.354 nan 8.250 nan 0.000 0.444 291 N N 0.622 119.327 118.700 0.007 0.000 2.336 291 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 291 N C 0.271 175.789 175.510 0.013 0.000 1.113 291 N CA 0.065 53.128 53.050 0.021 0.000 0.858 291 N CB 0.168 38.671 38.487 0.026 0.000 0.970 291 N HN 0.141 nan 8.380 nan 0.000 0.471 292 S N 0.267 115.970 115.700 0.004 0.000 2.589 292 S HA 0.106 4.576 4.470 -0.000 0.000 0.265 292 S C 0.321 174.929 174.600 0.012 0.000 1.342 292 S CA -0.445 57.758 58.200 0.004 0.000 1.005 292 S CB 1.267 64.465 63.200 -0.003 0.000 0.909 292 S HN 0.009 nan 8.310 nan 0.000 0.555 293 E N 2.188 122.394 120.200 0.010 0.000 2.290 293 E HA 0.291 4.641 4.350 -0.000 0.000 0.277 293 E C -2.131 174.481 176.600 0.018 0.000 1.035 293 E CA -1.541 54.868 56.400 0.016 0.000 0.873 293 E CB 0.287 29.995 29.700 0.012 0.000 1.029 293 E HN 0.509 nan 8.360 nan 0.000 0.419 294 P HA 0.131 nan 4.420 nan 0.000 0.275 294 P C -0.581 176.746 177.300 0.045 0.000 1.228 294 P CA -0.268 62.864 63.100 0.054 0.000 0.786 294 P CB 0.736 32.491 31.700 0.092 0.000 0.927 295 A N 1.718 124.548 122.820 0.017 0.000 2.267 295 A HA 0.263 4.583 4.320 -0.000 0.000 0.271 295 A C 0.903 178.562 177.584 0.125 0.000 1.131 295 A CA -0.213 51.825 52.037 0.002 0.000 0.818 295 A CB -0.312 18.610 19.000 -0.131 0.000 1.118 295 A HN 0.662 nan 8.150 nan 0.000 0.501 296 E N -1.090 119.188 120.200 0.130 0.000 3.586 296 E HA -0.311 4.039 4.350 -0.000 0.000 0.433 296 E C 1.067 177.789 176.600 0.203 0.000 1.629 296 E CA 2.172 58.699 56.400 0.213 0.000 1.590 296 E CB -1.411 28.520 29.700 0.386 0.000 1.485 296 E HN 1.158 nan 8.360 nan 0.000 0.412 297 G N 0.046 108.986 108.800 0.232 0.000 3.899 297 G HA2 0.427 4.387 3.960 -0.000 0.000 0.293 297 G HA3 0.427 4.387 3.960 -0.000 0.000 0.293 297 G C -0.089 174.837 174.900 0.043 0.000 1.054 297 G CA -0.455 44.697 45.100 0.086 0.000 0.846 297 G HN 0.040 nan 8.290 nan 0.000 0.525 298 F N 0.282 120.237 119.950 0.008 0.000 2.378 298 F HA 0.423 4.950 4.527 -0.000 0.000 0.319 298 F C 0.854 176.658 175.800 0.007 0.000 1.155 298 F CA -0.449 57.556 58.000 0.008 0.000 1.157 298 F CB 1.195 40.201 39.000 0.009 0.000 1.252 298 F HN -0.025 nan 8.300 nan 0.000 0.550 299 E N 1.904 122.215 120.200 0.185 0.000 2.176 299 E HA 0.364 4.714 4.350 -0.000 0.000 0.267 299 E C -1.082 175.596 176.600 0.131 0.000 0.893 299 E CA -0.615 55.853 56.400 0.114 0.000 0.761 299 E CB 1.068 30.798 29.700 0.051 0.000 1.133 299 E HN 0.452 nan 8.360 nan 0.000 0.409 300 I N 6.016 126.643 120.570 0.095 0.000 2.452 300 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 300 I C -0.281 175.869 176.117 0.054 0.000 1.079 300 I CA 0.009 61.352 61.300 0.071 0.000 1.387 300 I CB 0.258 38.285 38.000 0.046 0.000 1.404 300 I HN 0.376 nan 8.210 nan 0.000 0.522 301 L N 6.868 128.120 121.223 0.048 0.000 2.342 301 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 301 L C -0.256 176.620 176.870 0.008 0.000 1.008 301 L CA -1.012 53.845 54.840 0.027 0.000 0.818 301 L CB 2.045 44.116 42.059 0.020 0.000 1.296 301 L HN 0.346 nan 8.230 nan 0.000 0.427 302 I N 2.206 122.773 120.570 -0.004 0.000 2.472 302 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 302 I C -2.080 173.952 176.117 -0.141 0.000 1.016 302 I CA -2.410 58.867 61.300 -0.037 0.000 1.348 302 I CB 0.606 38.605 38.000 -0.002 0.000 1.417 302 I HN 0.223 nan 8.210 nan 0.000 0.521 303 P HA 0.156 nan 4.420 nan 0.000 0.262 303 P C 0.838 177.887 177.300 -0.417 0.000 1.182 303 P CA 0.748 63.616 63.100 -0.387 0.000 0.761 303 P CB 0.531 31.844 31.700 -0.645 0.000 0.795 304 G N 2.611 111.267 108.800 -0.240 0.000 2.254 304 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 304 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 304 G C 1.116 175.941 174.900 -0.125 0.000 1.003 304 G CA 0.275 45.266 45.100 -0.181 0.000 0.622 304 G HN 0.535 nan 8.290 nan 0.000 0.507 305 E N 0.101 120.235 120.200 -0.110 0.000 2.204 305 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 305 E C 2.449 179.010 176.600 -0.065 0.000 0.989 305 E CA 1.027 57.388 56.400 -0.066 0.000 0.824 305 E CB -0.118 29.561 29.700 -0.035 0.000 0.756 305 E HN 0.670 nan 8.360 nan 0.000 0.477 306 I N 0.849 121.375 120.570 -0.073 0.000 2.353 306 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 306 I C 1.894 177.937 176.117 -0.124 0.000 1.119 306 I CA 1.082 62.335 61.300 -0.078 0.000 1.417 306 I CB 0.053 38.016 38.000 -0.063 0.000 1.078 306 I HN 0.034 nan 8.210 nan 0.000 0.421 307 E N 0.182 120.290 120.200 -0.153 0.000 2.107 307 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 307 E C 1.985 178.488 176.600 -0.162 0.000 0.982 307 E CA 0.724 56.986 56.400 -0.231 0.000 0.809 307 E CB -0.084 29.462 29.700 -0.257 0.000 0.756 307 E HN 0.246 nan 8.360 nan 0.000 0.459 308 E N 0.922 121.054 120.200 -0.112 0.000 2.110 308 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 308 E C 1.770 178.328 176.600 -0.071 0.000 0.988 308 E CA 1.169 57.520 56.400 -0.082 0.000 0.804 308 E CB 0.080 29.743 29.700 -0.061 0.000 0.745 308 E HN 0.121 nan 8.360 nan 0.000 0.458 309 R N 0.036 120.494 120.500 -0.070 0.000 2.070 309 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 309 R C 2.181 178.441 176.300 -0.065 0.000 1.137 309 R CA 1.403 57.469 56.100 -0.057 0.000 0.945 309 R CB -0.438 29.832 30.300 -0.050 0.000 0.845 309 R HN 0.195 nan 8.270 nan 0.000 0.430 310 N N 1.227 119.870 118.700 -0.095 0.000 2.061 310 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 310 N C 0.874 176.331 175.510 -0.090 0.000 1.030 310 N CA 0.956 53.941 53.050 -0.107 0.000 0.856 310 N CB -0.221 38.163 38.487 -0.171 0.000 1.023 310 N HN 0.186 nan 8.380 nan 0.000 0.424 314 R N 1.246 121.774 120.500 0.048 0.000 2.509 314 R HA 0.097 4.437 4.340 -0.000 0.000 0.297 314 R C 1.354 177.755 176.300 0.168 0.000 0.951 314 R CA 0.030 56.209 56.100 0.131 0.000 1.103 314 R CB 0.405 30.767 30.300 0.102 0.000 1.283 314 R HN 0.077 nan 8.270 nan 0.000 0.534 315 K N 0.803 121.256 120.400 0.089 0.000 2.280 315 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 315 K C -0.014 176.623 176.600 0.062 0.000 1.047 315 K CA 1.769 58.103 56.287 0.079 0.000 0.942 315 K CB 0.048 32.572 32.500 0.040 0.000 0.739 315 K HN 0.094 nan 8.250 nan 0.000 0.457 316 D N -0.266 120.162 120.400 0.047 0.000 2.501 316 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 316 D C 0.136 176.426 176.300 -0.016 0.000 1.202 316 D CA -0.235 53.772 54.000 0.011 0.000 0.829 316 D CB 1.089 41.891 40.800 0.004 0.000 1.023 316 D HN 0.311 nan 8.370 nan 0.000 0.499 317 G N 0.330 109.126 108.800 -0.006 0.000 2.397 317 G HA2 0.370 4.330 3.960 -0.000 0.000 0.453 317 G HA3 0.370 4.330 3.960 -0.000 0.000 0.453 317 G C -1.130 173.759 174.900 -0.019 0.000 1.579 317 G CA -1.254 43.770 45.100 -0.127 0.000 0.906 317 G HN 0.235 nan 8.290 nan 0.000 0.675 318 F N -0.276 119.676 119.950 0.002 0.000 2.576 318 F HA 0.829 5.356 4.527 -0.000 0.000 0.313 318 F C 0.096 175.901 175.800 0.007 0.000 1.078 318 F CA -1.629 56.372 58.000 0.001 0.000 0.921 318 F CB 1.369 40.369 39.000 0.000 0.000 1.232 318 F HN 0.359 nan 8.300 nan 0.000 0.459 319 E N 3.227 123.539 120.200 0.187 0.000 2.414 319 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 319 E C -0.204 176.515 176.600 0.199 0.000 1.000 319 E CA 0.175 56.645 56.400 0.117 0.000 0.914 319 E CB 1.310 31.060 29.700 0.084 0.000 0.948 319 E HN 0.786 nan 8.360 nan 0.000 0.444 320 I N -1.200 119.451 120.570 0.135 0.000 2.693 320 I HA 0.364 4.534 4.170 -0.000 0.000 0.303 320 I C 0.126 176.313 176.117 0.117 0.000 1.025 320 I CA -1.226 60.175 61.300 0.168 0.000 1.086 320 I CB 1.788 39.901 38.000 0.187 0.000 1.268 320 I HN 0.081 nan 8.210 nan 0.000 0.440 321 D N 3.608 124.078 120.400 0.117 0.000 2.583 321 D HA -0.076 4.564 4.640 -0.000 0.000 0.232 321 D C 0.849 177.215 176.300 0.111 0.000 1.128 321 D CA 0.695 54.752 54.000 0.095 0.000 0.859 321 D CB 1.087 41.941 40.800 0.089 0.000 1.169 321 D HN 0.689 nan 8.370 nan 0.000 0.481 322 K N 2.692 123.142 120.400 0.084 0.000 2.147 322 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 322 K C 1.712 178.401 176.600 0.148 0.000 1.049 322 K CA 0.709 57.053 56.287 0.095 0.000 0.936 322 K CB 0.037 32.564 32.500 0.044 0.000 0.722 322 K HN 0.473 nan 8.250 nan 0.000 0.446 323 N N 0.669 119.435 118.700 0.109 0.000 2.270 323 N HA -0.150 4.590 4.740 -0.000 0.000 0.181 323 N C 1.892 177.465 175.510 0.104 0.000 1.016 323 N CA 0.494 53.603 53.050 0.099 0.000 0.870 323 N CB 0.108 38.635 38.487 0.066 0.000 0.979 323 N HN 0.077 nan 8.380 nan 0.000 0.431 324 L N 0.938 122.231 121.223 0.116 0.000 2.046 324 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 324 L C 2.208 179.149 176.870 0.118 0.000 1.077 324 L CA 1.553 56.459 54.840 0.110 0.000 0.747 324 L CB -1.208 40.926 42.059 0.123 0.000 0.896 324 L HN 0.198 nan 8.230 nan 0.000 0.432 325 Y N 0.256 120.585 120.300 0.047 0.000 2.151 325 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 325 Y C 2.580 178.506 175.900 0.043 0.000 1.166 325 Y CA 2.319 60.445 58.100 0.043 0.000 1.163 325 Y CB -0.468 38.013 38.460 0.035 0.000 0.974 325 Y HN 0.432 nan 8.280 nan 0.000 0.511 326 N N -0.046 118.676 118.700 0.036 0.000 2.216 326 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 326 N C 1.697 177.162 175.510 -0.074 0.000 1.017 326 N CA 1.408 54.432 53.050 -0.043 0.000 0.861 326 N CB -0.089 38.440 38.487 0.070 0.000 0.986 326 N HN 0.590 nan 8.380 nan 0.000 0.428 327 Q N 0.416 120.200 119.800 -0.026 0.000 2.084 327 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 327 Q C 2.215 178.188 176.000 -0.045 0.000 0.978 327 Q CA 1.166 56.957 55.803 -0.021 0.000 0.844 327 Q CB -0.012 28.731 28.738 0.009 0.000 0.898 327 Q HN 0.382 nan 8.270 nan 0.000 0.426 328 L N 0.470 121.653 121.223 -0.067 0.000 2.291 328 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 328 L C 2.440 179.227 176.870 -0.139 0.000 1.120 328 L CA 0.813 55.610 54.840 -0.071 0.000 0.799 328 L CB -0.290 41.732 42.059 -0.062 0.000 0.925 328 L HN 0.162 nan 8.230 nan 0.000 0.446 329 K N 0.090 120.336 120.400 -0.256 0.000 2.057 329 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 329 K C 1.943 178.480 176.600 -0.105 0.000 1.050 329 K CA 1.110 57.242 56.287 -0.260 0.000 0.935 329 K CB 0.232 32.500 32.500 -0.385 0.000 0.715 329 K HN 0.185 nan 8.250 nan 0.000 0.439 330 E N 0.817 120.971 120.200 -0.076 0.000 2.112 330 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 330 E C 2.111 178.705 176.600 -0.010 0.000 0.979 330 E CA 0.656 57.037 56.400 -0.031 0.000 0.814 330 E CB -0.170 29.518 29.700 -0.021 0.000 0.762 330 E HN 0.378 nan 8.360 nan 0.000 0.460 331 I N 0.825 121.389 120.570 -0.010 0.000 2.118 331 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 331 I C 2.472 178.612 176.117 0.038 0.000 1.070 331 I CA 1.098 62.409 61.300 0.019 0.000 1.327 331 I CB -0.395 37.611 38.000 0.010 0.000 1.034 331 I HN 0.120 nan 8.210 nan 0.000 0.405 332 C N 0.639 119.954 119.300 0.025 0.000 2.391 332 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 332 C C 2.636 177.650 174.990 0.040 0.000 1.217 332 C CA 1.145 60.189 59.018 0.045 0.000 1.766 332 C CB -1.549 26.227 27.740 0.061 0.000 2.046 332 C HN 0.557 nan 8.230 nan 0.000 0.475 333 N N 0.645 119.356 118.700 0.019 0.000 2.120 333 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 333 N C 1.539 177.055 175.510 0.010 0.000 1.024 333 N CA 1.089 54.147 53.050 0.014 0.000 0.852 333 N CB -0.497 37.992 38.487 0.004 0.000 1.003 333 N HN 0.623 nan 8.380 nan 0.000 0.424 334 E N -0.018 120.188 120.200 0.009 0.000 2.516 334 E HA 0.018 4.368 4.350 -0.000 0.000 0.199 334 E C 0.800 177.391 176.600 -0.015 0.000 1.069 334 E CA 0.228 56.628 56.400 0.000 0.000 0.876 334 E CB 0.166 29.871 29.700 0.009 0.000 0.843 334 E HN 0.379 nan 8.360 nan 0.000 0.530 335 L N -1.356 119.865 121.223 -0.004 0.000 2.858 335 L HA 0.274 4.614 4.340 -0.000 0.000 0.251 335 L C 1.225 178.093 176.870 -0.004 0.000 1.149 335 L CA 0.104 54.931 54.840 -0.022 0.000 0.955 335 L CB 0.705 42.763 42.059 -0.000 0.000 1.289 335 L HN 0.153 nan 8.230 nan 0.000 0.542 336 G N 1.337 110.142 108.800 0.009 0.000 2.153 336 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 336 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 336 G C 0.167 175.089 174.900 0.038 0.000 0.994 336 G CA 0.207 45.316 45.100 0.016 0.000 0.698 336 G HN 0.229 nan 8.290 nan 0.000 0.521 337 L N -0.082 121.179 121.223 0.064 0.000 2.439 337 L HA 0.493 4.833 4.340 -0.000 0.000 0.259 337 L C 0.226 177.167 176.870 0.119 0.000 1.129 337 L CA -1.131 53.779 54.840 0.116 0.000 0.803 337 L CB 0.650 42.815 42.059 0.176 0.000 1.161 337 L HN 0.006 nan 8.230 nan 0.000 0.462 338 N N 1.124 119.902 118.700 0.130 0.000 2.408 338 N HA 0.179 4.919 4.740 -0.000 0.000 0.280 338 N C 0.677 176.264 175.510 0.129 0.000 1.002 338 N CA -0.495 52.599 53.050 0.073 0.000 0.907 338 N CB 2.287 40.767 38.487 -0.012 0.000 1.161 338 N HN 0.524 nan 8.380 nan 0.000 0.488 339 I N 2.615 123.265 120.570 0.133 0.000 2.493 339 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 339 I C 1.327 177.518 176.117 0.123 0.000 1.160 339 I CA 1.504 62.923 61.300 0.198 0.000 1.445 339 I CB -0.089 37.938 38.000 0.045 0.000 1.086 339 I HN 0.462 nan 8.210 nan 0.000 0.433 340 E N 0.362 120.577 120.200 0.024 0.000 2.267 340 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 340 E C 1.479 177.992 176.600 -0.144 0.000 0.998 340 E CA 1.292 57.681 56.400 -0.020 0.000 0.830 340 E CB -0.439 29.246 29.700 -0.026 0.000 0.751 340 E HN 0.512 nan 8.360 nan 0.000 0.491 341 D N -1.066 119.110 120.400 -0.372 0.000 2.363 341 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 341 D C 0.616 176.440 176.300 -0.792 0.000 1.020 341 D CA 0.790 54.388 54.000 -0.671 0.000 0.892 341 D CB 0.157 40.397 40.800 -0.934 0.000 0.900 341 D HN 0.418 nan 8.370 nan 0.000 0.531 342 Y N -0.814 119.488 120.300 0.004 0.000 2.731 342 Y HA 0.328 4.878 4.550 -0.000 0.000 0.269 342 Y C 0.877 176.776 175.900 -0.002 0.000 1.156 342 Y CA -0.403 57.691 58.100 -0.009 0.000 1.191 342 Y CB 1.068 39.518 38.460 -0.017 0.000 1.382 342 Y HN -0.246 nan 8.280 nan 0.000 0.477 343 I N 0.664 121.345 120.570 0.185 0.000 2.582 343 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 343 I C -0.809 175.384 176.117 0.127 0.000 1.066 343 I CA -0.713 60.676 61.300 0.149 0.000 1.053 343 I CB 2.672 40.828 38.000 0.260 0.000 1.241 343 I HN 0.048 nan 8.210 nan 0.000 0.421 344 E N 0.000 120.224 120.200 0.040 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.402 56.400 0.003 0.000 0.976 344 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440