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 1psw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KILVIGPSWV GDXXXSQSLY RTLQARYPQA IIDVXAPAWC RPLLSRXPEV DATA SEQUENCE NEAIPXXXXX XXXEIGERRK LGHSLREKRY DRAYVLPNSF KSALVPLFAG DATA SEQUENCE IPHRTGWRGE XRYGLLNDVR VLDKEAWPLX VERYIALAYD KGIXRTAQDL DATA SEQUENCE PQPLLWPQLQ VSEGEKSYTC NQFSLSSERP XIGFCPGAEF GPAKRWPHYH DATA SEQUENCE YAELAKQLID EGYQVVLFGS AKDHEAGNEI LAALNTEQQA WCRNLAGETQ DATA SEQUENCE LDQAVILIAA CKAIVTNDSG LXHVAAALNR PLVALYGPSS PDFTPPLSHK DATA SEQUENCE ARVIRLITGX XXXXXXXXXE GYHQSLIDIT PQRVLEELNA LLLQEEA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.703 176.600 0.172 0.000 0.988 2 K CA 0.000 56.334 56.287 0.078 0.000 0.838 2 K CB 0.000 32.512 32.500 0.021 0.000 1.064 3 I N 2.878 123.537 120.570 0.149 0.000 2.433 3 I HA 0.399 4.571 4.170 0.003 0.000 0.292 3 I C -0.511 175.545 176.117 -0.101 0.000 1.001 3 I CA -1.314 60.019 61.300 0.055 0.000 1.119 3 I CB 1.767 39.785 38.000 0.031 0.000 1.289 3 I HN 0.361 nan 8.210 nan 0.000 0.438 4 L N 7.999 129.002 121.223 -0.367 0.000 2.313 4 L HA 0.641 4.983 4.340 0.003 0.000 0.283 4 L C -0.973 175.727 176.870 -0.283 0.000 1.013 4 L CA -0.330 54.113 54.840 -0.661 0.000 0.816 4 L CB 1.614 42.942 42.059 -1.218 0.000 1.236 4 L HN 0.324 nan 8.230 nan 0.000 0.419 5 V N 6.321 126.103 119.914 -0.221 0.000 2.448 5 V HA 0.448 4.570 4.120 0.003 0.000 0.295 5 V C -0.158 175.871 176.094 -0.109 0.000 1.025 5 V CA -0.622 61.626 62.300 -0.087 0.000 0.859 5 V CB 1.806 33.601 31.823 -0.046 0.000 0.988 5 V HN 0.518 nan 8.190 nan 0.000 0.431 6 I N 4.729 125.257 120.570 -0.070 0.000 2.281 6 I HA 0.347 4.519 4.170 0.003 0.000 0.293 6 I C 1.031 177.123 176.117 -0.042 0.000 1.085 6 I CA 0.331 61.586 61.300 -0.075 0.000 1.257 6 I CB 0.631 38.588 38.000 -0.072 0.000 1.430 6 I HN 0.697 nan 8.210 nan 0.000 0.489 7 G N 8.684 117.451 108.800 -0.055 0.000 2.537 7 G HA2 0.533 4.494 3.960 0.003 0.000 0.273 7 G HA3 0.533 4.494 3.960 0.003 0.000 0.273 7 G C -2.387 172.497 174.900 -0.027 0.000 1.189 7 G CA -0.717 44.361 45.100 -0.036 0.000 0.881 7 G HN 0.391 nan 8.290 nan 0.000 0.535 8 P HA 0.203 nan 4.420 nan 0.000 0.274 8 P C 0.056 177.378 177.300 0.037 0.000 1.256 8 P CA -0.369 62.794 63.100 0.104 0.000 0.795 8 P CB 1.353 33.191 31.700 0.229 0.000 1.038 9 S N -0.711 115.016 115.700 0.045 0.000 2.574 9 S HA 0.206 4.678 4.470 0.003 0.000 0.242 9 S C -0.627 173.926 174.600 -0.079 0.000 0.982 9 S CA -0.265 57.885 58.200 -0.083 0.000 0.977 9 S CB -0.608 62.489 63.200 -0.172 0.000 0.814 9 S HN 0.430 nan 8.310 nan 0.000 0.464 10 W N -0.725 120.785 121.300 0.349 0.000 2.785 10 W HA 0.434 5.096 4.660 0.003 0.000 0.333 10 W C 0.959 177.680 176.519 0.337 0.000 1.062 10 W CA -0.895 56.671 57.345 0.368 0.000 1.233 10 W CB 0.816 30.425 29.460 0.248 0.000 1.413 10 W HN -0.275 nan 8.180 nan 0.000 0.489 11 V N 2.641 122.915 119.914 0.599 0.000 2.252 11 V HA -0.292 3.829 4.120 0.003 0.000 0.249 11 V C 2.129 178.407 176.094 0.306 0.000 1.056 11 V CA 2.768 65.318 62.300 0.416 0.000 1.022 11 V CB -1.298 30.729 31.823 0.339 0.000 0.641 11 V HN 1.000 nan 8.190 nan 0.000 0.445 12 G N -0.271 108.720 108.800 0.319 0.000 2.514 12 G HA2 -0.207 3.755 3.960 0.003 0.000 0.217 12 G HA3 -0.207 3.755 3.960 0.003 0.000 0.217 12 G C 0.560 175.474 174.900 0.023 0.000 1.198 12 G CA 0.954 46.163 45.100 0.182 0.000 0.780 12 G HN 0.527 nan 8.290 nan 0.000 0.565 18 Q N 1.794 121.269 119.800 -0.543 0.000 2.226 18 Q HA -0.025 4.317 4.340 0.003 0.000 0.204 18 Q C 1.538 177.360 176.000 -0.296 0.000 0.975 18 Q CA 1.788 57.347 55.803 -0.407 0.000 0.866 18 Q CB -0.304 28.396 28.738 -0.064 0.000 0.915 18 Q HN 0.683 nan 8.270 nan 0.000 0.440 19 S N 0.715 116.300 115.700 -0.192 0.000 2.382 19 S HA -0.153 4.319 4.470 0.003 0.000 0.228 19 S C 1.700 176.243 174.600 -0.095 0.000 1.027 19 S CA 1.022 59.193 58.200 -0.048 0.000 0.991 19 S CB -0.240 62.995 63.200 0.058 0.000 0.823 19 S HN 0.395 nan 8.310 nan 0.000 0.469 20 L N 0.947 122.015 121.223 -0.258 0.000 2.027 20 L HA -0.061 4.281 4.340 0.003 0.000 0.206 20 L C 1.881 178.660 176.870 -0.152 0.000 1.074 20 L CA 1.835 56.529 54.840 -0.243 0.000 0.745 20 L CB -0.960 40.873 42.059 -0.377 0.000 0.898 20 L HN 0.232 nan 8.230 nan 0.000 0.433 21 Y N 0.224 120.448 120.300 -0.127 0.000 2.181 21 Y HA -0.146 4.406 4.550 0.003 0.000 0.288 21 Y C 2.772 178.638 175.900 -0.056 0.000 1.146 21 Y CA 1.231 59.267 58.100 -0.107 0.000 1.164 21 Y CB -1.127 37.280 38.460 -0.087 0.000 0.982 21 Y HN 0.199 nan 8.280 nan 0.000 0.515 22 R N -0.643 119.911 120.500 0.090 0.000 2.096 22 R HA -0.106 4.236 4.340 0.003 0.000 0.235 22 R C 2.117 178.445 176.300 0.046 0.000 1.127 22 R CA 1.824 57.964 56.100 0.067 0.000 0.968 22 R CB -0.698 29.638 30.300 0.059 0.000 0.861 22 R HN 0.288 nan 8.270 nan 0.000 0.440 23 T N 1.596 116.165 114.554 0.024 0.000 2.821 23 T HA -0.035 4.317 4.350 0.003 0.000 0.267 23 T C 1.907 176.597 174.700 -0.016 0.000 1.046 23 T CA 0.817 62.921 62.100 0.005 0.000 1.139 23 T CB -0.080 68.786 68.868 -0.003 0.000 0.871 23 T HN 0.115 nan 8.240 nan 0.000 0.454 24 L N 0.829 122.054 121.223 0.003 0.000 2.046 24 L HA -0.128 4.214 4.340 0.003 0.000 0.208 24 L C 2.823 179.789 176.870 0.159 0.000 1.077 24 L CA 1.357 56.254 54.840 0.096 0.000 0.747 24 L CB -0.515 41.539 42.059 -0.008 0.000 0.896 24 L HN 0.303 nan 8.230 nan 0.000 0.432 25 Q N -0.785 119.065 119.800 0.085 0.000 2.369 25 Q HA -0.055 4.287 4.340 0.003 0.000 0.206 25 Q C 2.130 178.159 176.000 0.049 0.000 0.963 25 Q CA 1.019 56.865 55.803 0.073 0.000 0.894 25 Q CB 0.059 28.828 28.738 0.053 0.000 0.965 25 Q HN 0.541 nan 8.270 nan 0.000 0.475 26 A N 0.441 123.278 122.820 0.029 0.000 2.095 26 A HA 0.017 4.339 4.320 0.003 0.000 0.212 26 A C 1.781 179.338 177.584 -0.045 0.000 1.162 26 A CA 0.291 52.330 52.037 0.004 0.000 0.753 26 A CB 0.301 19.311 19.000 0.015 0.000 0.840 26 A HN 0.042 nan 8.150 nan 0.000 0.468 27 R N -1.642 118.793 120.500 -0.108 0.000 2.282 27 R HA 0.248 4.590 4.340 0.003 0.000 0.195 27 R C -0.894 175.060 176.300 -0.576 0.000 0.909 27 R CA 0.250 56.144 56.100 -0.342 0.000 1.039 27 R CB -0.192 29.789 30.300 -0.532 0.000 1.015 27 R HN 0.537 nan 8.270 nan 0.000 0.513 28 Y N 1.487 121.767 120.300 -0.034 0.000 2.442 28 Y HA 0.389 4.940 4.550 0.002 0.000 0.344 28 Y C -2.092 173.800 175.900 -0.014 0.000 0.976 28 Y CA -2.964 55.123 58.100 -0.023 0.000 1.040 28 Y CB 1.906 40.351 38.460 -0.026 0.000 1.228 28 Y HN -0.110 nan 8.280 nan 0.000 0.451 29 P HA 0.080 nan 4.420 nan 0.000 0.276 29 P C -1.026 176.317 177.300 0.072 0.000 1.230 29 P CA -0.322 62.821 63.100 0.072 0.000 0.776 29 P CB 1.212 32.941 31.700 0.049 0.000 0.888 30 Q N -0.557 119.271 119.800 0.047 0.000 2.439 30 Q HA -0.178 4.164 4.340 0.003 0.000 0.325 30 Q C -0.023 175.996 176.000 0.032 0.000 1.372 30 Q CA 1.152 56.974 55.803 0.031 0.000 0.909 30 Q CB -2.494 26.256 28.738 0.020 0.000 1.167 30 Q HN 0.651 nan 8.270 nan 0.000 0.418 31 A N 0.996 123.842 122.820 0.043 0.000 2.347 31 A HA 0.508 4.830 4.320 0.003 0.000 0.287 31 A C 0.014 177.600 177.584 0.004 0.000 1.199 31 A CA -0.409 51.643 52.037 0.026 0.000 0.851 31 A CB 0.400 19.429 19.000 0.049 0.000 1.118 31 A HN 0.358 nan 8.150 nan 0.000 0.525 32 I N 4.431 125.000 120.570 -0.003 0.000 2.307 32 I HA 0.287 4.459 4.170 0.003 0.000 0.289 32 I C -0.223 175.887 176.117 -0.011 0.000 1.021 32 I CA -0.253 61.043 61.300 -0.007 0.000 1.224 32 I CB 0.666 38.667 38.000 0.002 0.000 1.376 32 I HN 0.474 nan 8.210 nan 0.000 0.470 33 I N 5.720 126.254 120.570 -0.060 0.000 2.355 33 I HA 0.291 4.463 4.170 0.003 0.000 0.288 33 I C -0.347 175.675 176.117 -0.158 0.000 0.999 33 I CA -0.497 60.725 61.300 -0.130 0.000 1.163 33 I CB 1.455 39.306 38.000 -0.247 0.000 1.316 33 I HN 0.358 nan 8.210 nan 0.000 0.454 34 D N 5.971 126.299 120.400 -0.120 0.000 2.185 34 D HA 0.596 5.238 4.640 0.003 0.000 0.247 34 D C -0.218 175.948 176.300 -0.224 0.000 1.027 34 D CA -0.193 53.738 54.000 -0.115 0.000 0.861 34 D CB 2.769 43.595 40.800 0.044 0.000 1.202 34 D HN 0.068 nan 8.370 nan 0.000 0.453 38 P HA 0.375 nan 4.420 nan 0.000 0.270 38 P C 1.219 178.245 177.300 -0.456 0.000 1.221 38 P CA 0.601 63.447 63.100 -0.423 0.000 0.788 38 P CB 0.522 31.880 31.700 -0.569 0.000 0.904 39 A N 2.217 124.905 122.820 -0.219 0.000 1.883 39 A HA -0.172 4.150 4.320 0.003 0.000 0.217 39 A C 1.852 179.378 177.584 -0.096 0.000 1.186 39 A CA 1.818 53.791 52.037 -0.107 0.000 0.624 39 A CB -1.602 17.405 19.000 0.012 0.000 0.822 39 A HN 0.870 nan 8.150 nan 0.000 0.444 40 W N -0.968 120.319 121.300 -0.022 0.000 2.538 40 W HA -0.081 4.581 4.660 0.004 0.000 0.254 40 W C 1.385 177.899 176.519 -0.008 0.000 1.249 40 W CA 0.668 58.005 57.345 -0.013 0.000 1.253 40 W CB -1.421 28.026 29.460 -0.022 0.000 1.130 40 W HN 0.337 nan 8.180 nan 0.000 0.618 41 C N 0.734 119.644 119.300 -0.650 0.000 2.485 41 C HA 0.023 4.485 4.460 0.003 0.000 0.277 41 C C 2.930 177.791 174.990 -0.214 0.000 1.376 41 C CA 0.810 59.495 59.018 -0.555 0.000 1.759 41 C CB -1.214 26.049 27.740 -0.795 0.000 1.970 41 C HN 0.399 nan 8.230 nan 0.000 0.509 42 R N 1.954 122.354 120.500 -0.167 0.000 2.119 42 R HA -0.176 4.166 4.340 0.003 0.000 0.246 42 R C -0.901 175.383 176.300 -0.027 0.000 1.146 42 R CA 2.186 58.235 56.100 -0.085 0.000 0.962 42 R CB -1.304 28.961 30.300 -0.058 0.000 0.863 42 R HN 0.331 nan 8.270 nan 0.000 0.442 43 P HA -0.167 nan 4.420 nan 0.000 0.215 43 P C 1.132 178.457 177.300 0.041 0.000 1.153 43 P CA 0.962 64.089 63.100 0.046 0.000 0.853 43 P CB -0.066 31.685 31.700 0.085 0.000 0.788 44 L N -1.011 120.237 121.223 0.042 0.000 2.056 44 L HA -0.098 4.244 4.340 0.003 0.000 0.207 44 L C 2.167 179.055 176.870 0.029 0.000 1.078 44 L CA 1.686 56.553 54.840 0.046 0.000 0.749 44 L CB -1.379 40.718 42.059 0.064 0.000 0.901 44 L HN -0.122 nan 8.230 nan 0.000 0.433 45 L N -0.647 120.577 121.223 0.002 0.000 2.131 45 L HA -0.198 4.144 4.340 0.003 0.000 0.210 45 L C 2.577 179.445 176.870 -0.004 0.000 1.092 45 L CA 1.388 56.224 54.840 -0.007 0.000 0.759 45 L CB -0.796 41.232 42.059 -0.052 0.000 0.903 45 L HN 0.503 nan 8.230 nan 0.000 0.435 46 S N -1.034 114.667 115.700 0.001 0.000 2.474 46 S HA -0.022 4.450 4.470 0.003 0.000 0.235 46 S C 1.268 175.879 174.600 0.019 0.000 0.997 46 S CA 0.134 58.338 58.200 0.006 0.000 0.949 46 S CB -0.100 63.108 63.200 0.013 0.000 0.766 46 S HN 0.207 nan 8.310 nan 0.000 0.517 50 E N 0.750 120.970 120.200 0.032 0.000 2.347 50 E HA 0.079 4.431 4.350 0.003 0.000 0.196 50 E C 0.791 177.358 176.600 -0.054 0.000 1.008 50 E CA 0.576 56.990 56.400 0.024 0.000 0.852 50 E CB 0.036 29.798 29.700 0.102 0.000 0.783 50 E HN 0.202 nan 8.360 nan 0.000 0.505 51 V N 2.373 122.238 119.914 -0.082 0.000 2.432 51 V HA 0.037 4.159 4.120 0.003 0.000 0.271 51 V C 1.066 177.100 176.094 -0.099 0.000 1.046 51 V CA -0.259 61.943 62.300 -0.164 0.000 0.945 51 V CB 1.268 32.982 31.823 -0.181 0.000 0.992 51 V HN 0.126 nan 8.190 nan 0.000 0.471 52 N N 4.361 123.001 118.700 -0.100 0.000 2.109 52 N HA -0.050 4.692 4.740 0.003 0.000 0.188 52 N C 0.552 176.032 175.510 -0.050 0.000 1.034 52 N CA 1.323 54.339 53.050 -0.057 0.000 0.846 52 N CB 0.395 38.858 38.487 -0.040 0.000 1.010 52 N HN 0.825 nan 8.380 nan 0.000 0.425 53 E N -1.544 118.620 120.200 -0.060 0.000 2.366 53 E HA 0.539 4.891 4.350 0.003 0.000 0.278 53 E C -1.920 174.640 176.600 -0.067 0.000 0.923 53 E CA -0.971 55.401 56.400 -0.047 0.000 0.761 53 E CB 1.702 31.391 29.700 -0.019 0.000 1.231 53 E HN 0.200 nan 8.360 nan 0.000 0.443 54 A N 5.157 127.940 122.820 -0.062 0.000 2.444 54 A HA 0.340 4.662 4.320 0.003 0.000 0.332 54 A C -0.133 177.414 177.584 -0.062 0.000 1.430 54 A CA -0.602 51.387 52.037 -0.079 0.000 0.975 54 A CB -0.114 18.838 19.000 -0.080 0.000 1.147 54 A HN 0.447 nan 8.150 nan 0.000 0.524 55 I N 4.944 125.479 120.570 -0.059 0.000 2.769 55 I HA 0.045 4.217 4.170 0.003 0.000 0.285 55 I C -1.197 174.889 176.117 -0.053 0.000 1.173 55 I CA -1.076 60.201 61.300 -0.037 0.000 1.389 55 I CB -0.728 37.255 38.000 -0.029 0.000 1.404 55 I HN 0.509 nan 8.210 nan 0.000 0.544 66 I N 1.912 122.494 120.570 0.019 0.000 2.194 66 I HA -0.186 3.986 4.170 0.003 0.000 0.246 66 I C 2.442 178.528 176.117 -0.052 0.000 1.093 66 I CA 2.219 63.531 61.300 0.020 0.000 1.355 66 I CB -0.588 37.436 38.000 0.041 0.000 1.046 66 I HN 0.263 nan 8.210 nan 0.000 0.413 67 G N -0.310 108.460 108.800 -0.051 0.000 2.422 67 G HA2 -0.175 3.787 3.960 0.003 0.000 0.218 67 G HA3 -0.175 3.787 3.960 0.003 0.000 0.218 67 G C 1.570 176.413 174.900 -0.096 0.000 1.140 67 G CA 0.559 45.610 45.100 -0.082 0.000 0.775 67 G HN 0.465 nan 8.290 nan 0.000 0.545 68 E N 0.166 120.329 120.200 -0.061 0.000 2.051 68 E HA 0.007 4.359 4.350 0.003 0.000 0.189 68 E C 2.695 179.255 176.600 -0.067 0.000 0.979 68 E CA 0.198 56.567 56.400 -0.051 0.000 0.803 68 E CB -0.103 29.582 29.700 -0.024 0.000 0.761 68 E HN 0.253 nan 8.360 nan 0.000 0.451 69 R N 0.861 121.335 120.500 -0.044 0.000 2.117 69 R HA -0.123 4.219 4.340 0.003 0.000 0.243 69 R C 2.387 178.638 176.300 -0.082 0.000 1.143 69 R CA 1.294 57.403 56.100 0.015 0.000 0.968 69 R CB -0.212 30.172 30.300 0.141 0.000 0.863 69 R HN 0.103 nan 8.270 nan 0.000 0.444 70 R N 0.620 120.872 120.500 -0.413 0.000 2.075 70 R HA -0.091 4.251 4.340 0.003 0.000 0.232 70 R C 2.257 178.147 176.300 -0.683 0.000 1.126 70 R CA 1.377 56.920 56.100 -0.928 0.000 0.963 70 R CB -0.090 29.643 30.300 -0.945 0.000 0.858 70 R HN 0.183 nan 8.270 nan 0.000 0.435 71 K N 0.460 120.682 120.400 -0.296 0.000 2.026 71 K HA -0.160 4.162 4.320 0.003 0.000 0.208 71 K C 2.078 178.645 176.600 -0.055 0.000 1.048 71 K CA 1.105 57.333 56.287 -0.097 0.000 0.929 71 K CB -0.283 32.194 32.500 -0.038 0.000 0.713 71 K HN 0.028 nan 8.250 nan 0.000 0.439 72 L N 1.050 122.237 121.223 -0.059 0.000 2.012 72 L HA -0.100 4.242 4.340 0.003 0.000 0.210 72 L C 2.177 179.056 176.870 0.016 0.000 1.073 72 L CA 2.175 57.010 54.840 -0.009 0.000 0.748 72 L CB -1.069 40.987 42.059 -0.005 0.000 0.891 72 L HN 0.209 nan 8.230 nan 0.000 0.431 73 G N -1.932 106.868 108.800 -0.000 0.000 2.422 73 G HA2 -0.288 3.674 3.960 0.003 0.000 0.218 73 G HA3 -0.288 3.674 3.960 0.003 0.000 0.218 73 G C 1.427 176.392 174.900 0.107 0.000 1.146 73 G CA 0.920 46.063 45.100 0.071 0.000 0.769 73 G HN 0.552 nan 8.290 nan 0.000 0.547 74 H N 1.240 120.345 119.070 0.059 0.000 2.387 74 H HA -0.080 4.477 4.556 0.003 0.000 0.299 74 H C 2.990 178.334 175.328 0.026 0.000 1.090 74 H CA 1.445 57.512 56.048 0.031 0.000 1.332 74 H CB -0.562 29.192 29.762 -0.012 0.000 1.386 74 H HN 0.519 nan 8.280 nan 0.000 0.516 75 S N 0.426 116.213 115.700 0.146 0.000 2.447 75 S HA -0.040 4.431 4.470 0.003 0.000 0.233 75 S C 2.000 176.643 174.600 0.073 0.000 1.006 75 S CA 0.540 58.789 58.200 0.083 0.000 0.957 75 S CB -0.542 62.691 63.200 0.055 0.000 0.773 75 S HN 0.303 nan 8.310 nan 0.000 0.507 76 L N 0.289 121.576 121.223 0.105 0.000 2.599 76 L HA 0.233 4.575 4.340 0.003 0.000 0.230 76 L C 2.724 179.652 176.870 0.096 0.000 1.141 76 L CA 0.096 55.016 54.840 0.133 0.000 0.877 76 L CB -0.282 41.910 42.059 0.222 0.000 1.009 76 L HN 0.245 nan 8.230 nan 0.000 0.447 77 R N 0.468 121.020 120.500 0.086 0.000 2.096 77 R HA -0.174 4.168 4.340 0.003 0.000 0.235 77 R C 1.947 178.238 176.300 -0.014 0.000 1.127 77 R CA 1.312 57.445 56.100 0.055 0.000 0.968 77 R CB -0.135 30.204 30.300 0.065 0.000 0.861 77 R HN 0.388 nan 8.270 nan 0.000 0.440 78 E N 0.429 120.612 120.200 -0.028 0.000 2.160 78 E HA -0.167 4.185 4.350 0.003 0.000 0.195 78 E C 1.739 178.260 176.600 -0.130 0.000 0.991 78 E CA 0.955 57.317 56.400 -0.062 0.000 0.810 78 E CB 0.153 29.825 29.700 -0.047 0.000 0.742 78 E HN 0.105 nan 8.360 nan 0.000 0.466 79 K N 0.369 120.642 120.400 -0.211 0.000 2.209 79 K HA -0.072 4.250 4.320 0.003 0.000 0.204 79 K C 0.289 176.613 176.600 -0.460 0.000 1.048 79 K CA 0.556 56.574 56.287 -0.448 0.000 0.940 79 K CB -0.102 31.864 32.500 -0.889 0.000 0.729 79 K HN 0.133 nan 8.250 nan 0.000 0.451 80 R N 0.209 120.542 120.500 -0.279 0.000 3.267 80 R HA -0.182 4.160 4.340 0.003 0.000 0.254 80 R C -0.925 175.282 176.300 -0.154 0.000 0.993 80 R CA 0.219 56.226 56.100 -0.155 0.000 0.670 80 R CB -2.542 27.689 30.300 -0.116 0.000 1.125 80 R HN 0.131 nan 8.270 nan 0.000 0.434 81 Y N 0.767 121.051 120.300 -0.026 0.000 2.620 81 Y HA -0.068 4.483 4.550 0.003 0.000 0.330 81 Y C 1.875 177.748 175.900 -0.045 0.000 1.186 81 Y CA 0.164 58.239 58.100 -0.041 0.000 1.467 81 Y CB 0.384 38.818 38.460 -0.045 0.000 1.262 81 Y HN 0.114 nan 8.280 nan 0.000 0.550 82 D N 2.501 122.959 120.400 0.097 0.000 2.137 82 D HA -0.012 4.630 4.640 0.003 0.000 0.202 82 D C 0.502 176.776 176.300 -0.044 0.000 0.970 82 D CA 1.272 55.270 54.000 -0.004 0.000 0.837 82 D CB 0.337 41.096 40.800 -0.068 0.000 0.981 82 D HN 0.526 nan 8.370 nan 0.000 0.475 83 R N -0.650 119.816 120.500 -0.058 0.000 2.836 83 R HA 0.745 5.087 4.340 0.003 0.000 0.269 83 R C -1.125 175.055 176.300 -0.201 0.000 1.010 83 R CA -0.779 55.223 56.100 -0.164 0.000 0.930 83 R CB 2.534 32.672 30.300 -0.271 0.000 1.218 83 R HN -0.073 nan 8.270 nan 0.000 0.473 84 A N 1.209 123.811 122.820 -0.364 0.000 2.486 84 A HA 0.681 5.002 4.320 0.003 0.000 0.300 84 A C -1.903 175.362 177.584 -0.530 0.000 1.048 84 A CA -0.552 51.283 52.037 -0.336 0.000 0.696 84 A CB 1.208 20.062 19.000 -0.244 0.000 1.278 84 A HN 0.623 nan 8.150 nan 0.000 0.405 85 Y N 0.783 120.998 120.300 -0.142 0.000 2.338 85 Y HA 0.500 5.052 4.550 0.003 0.000 0.333 85 Y C -0.200 175.639 175.900 -0.101 0.000 0.968 85 Y CA -0.728 57.304 58.100 -0.113 0.000 1.123 85 Y CB 2.410 40.813 38.460 -0.095 0.000 1.165 85 Y HN 0.413 nan 8.280 nan 0.000 0.452 86 V N 5.575 125.506 119.914 0.029 0.000 2.328 86 V HA 0.201 4.322 4.120 0.003 0.000 0.278 86 V C 0.629 176.773 176.094 0.083 0.000 1.021 86 V CA -0.295 62.013 62.300 0.013 0.000 0.838 86 V CB 1.009 32.810 31.823 -0.036 0.000 0.999 86 V HN 0.881 nan 8.190 nan 0.000 0.447 87 L N 4.205 125.477 121.223 0.083 0.000 2.253 87 L HA 0.190 4.532 4.340 0.003 0.000 0.205 87 L C -1.313 175.693 176.870 0.226 0.000 1.078 87 L CA 0.148 55.082 54.840 0.157 0.000 0.805 87 L CB -0.742 41.303 42.059 -0.022 0.000 0.963 87 L HN 0.505 nan 8.230 nan 0.000 0.459 88 P HA 0.074 nan 4.420 nan 0.000 0.273 88 P C 0.062 177.459 177.300 0.162 0.000 1.250 88 P CA 0.037 63.238 63.100 0.169 0.000 0.793 88 P CB 0.484 32.251 31.700 0.111 0.000 1.011 89 N N -1.211 117.586 118.700 0.161 0.000 2.356 89 N HA -0.002 4.740 4.740 0.003 0.000 0.178 89 N C 0.227 175.810 175.510 0.123 0.000 1.075 89 N CA 0.335 53.470 53.050 0.142 0.000 0.889 89 N CB -0.101 38.465 38.487 0.132 0.000 0.999 89 N HN 0.449 nan 8.380 nan 0.000 0.464 90 S N 0.562 116.333 115.700 0.118 0.000 2.563 90 S HA -0.040 4.432 4.470 0.003 0.000 0.284 90 S C 1.219 175.890 174.600 0.118 0.000 1.331 90 S CA -0.595 57.678 58.200 0.122 0.000 1.047 90 S CB 0.430 63.690 63.200 0.100 0.000 0.859 90 S HN 0.237 nan 8.310 nan 0.000 0.514 91 F N 3.820 123.786 119.950 0.026 0.000 2.075 91 F HA -0.070 4.458 4.527 0.003 0.000 0.297 91 F C 2.315 178.112 175.800 -0.005 0.000 1.113 91 F CA 1.955 59.961 58.000 0.009 0.000 1.218 91 F CB -0.608 38.402 39.000 0.017 0.000 0.984 91 F HN 0.838 nan 8.300 nan 0.000 0.472 92 K N 0.547 120.728 120.400 -0.364 0.000 2.211 92 K HA -0.160 4.162 4.320 0.003 0.000 0.204 92 K C 2.021 178.434 176.600 -0.311 0.000 1.047 92 K CA 1.606 57.619 56.287 -0.457 0.000 0.935 92 K CB -1.008 31.421 32.500 -0.118 0.000 0.728 92 K HN 0.426 nan 8.250 nan 0.000 0.452 93 S N 0.758 116.350 115.700 -0.181 0.000 2.442 93 S HA -0.028 4.444 4.470 0.003 0.000 0.236 93 S C 2.002 176.498 174.600 -0.175 0.000 1.007 93 S CA 0.616 58.740 58.200 -0.127 0.000 0.965 93 S CB -0.179 62.994 63.200 -0.045 0.000 0.773 93 S HN 0.447 nan 8.310 nan 0.000 0.504 94 A N 0.457 123.129 122.820 -0.247 0.000 2.345 94 A HA 0.545 4.866 4.320 0.003 0.000 0.225 94 A C 1.838 179.201 177.584 -0.368 0.000 1.243 94 A CA -0.243 51.643 52.037 -0.252 0.000 0.875 94 A CB -0.448 18.434 19.000 -0.196 0.000 0.929 94 A HN 0.515 nan 8.150 nan 0.000 0.502 95 L N -1.010 119.937 121.223 -0.459 0.000 2.023 95 L HA -0.122 4.220 4.340 0.003 0.000 0.205 95 L C 2.457 178.888 176.870 -0.732 0.000 1.073 95 L CA 1.018 55.456 54.840 -0.670 0.000 0.745 95 L CB -0.618 41.128 42.059 -0.523 0.000 0.900 95 L HN 0.246 nan 8.230 nan 0.000 0.435 96 V N 0.403 120.119 119.914 -0.330 0.000 2.250 96 V HA -0.238 3.884 4.120 0.003 0.000 0.250 96 V C -0.163 175.833 176.094 -0.163 0.000 1.060 96 V CA 2.356 64.575 62.300 -0.136 0.000 1.030 96 V CB -1.686 30.097 31.823 -0.068 0.000 0.643 96 V HN 0.328 nan 8.190 nan 0.000 0.445 97 P HA -0.164 nan 4.420 nan 0.000 0.216 97 P C 1.836 179.047 177.300 -0.148 0.000 1.150 97 P CA 1.239 64.244 63.100 -0.159 0.000 0.843 97 P CB -0.056 31.534 31.700 -0.183 0.000 0.787 98 L N -1.602 119.458 121.223 -0.271 0.000 2.027 98 L HA -0.078 4.264 4.340 0.003 0.000 0.206 98 L C 1.989 178.809 176.870 -0.084 0.000 1.074 98 L CA 1.900 56.598 54.840 -0.236 0.000 0.745 98 L CB -1.458 40.368 42.059 -0.388 0.000 0.898 98 L HN -0.157 nan 8.230 nan 0.000 0.433 99 F N 0.252 120.177 119.950 -0.041 0.000 2.269 99 F HA -0.065 4.463 4.527 0.003 0.000 0.301 99 F C 2.511 178.336 175.800 0.042 0.000 1.082 99 F CA 0.697 58.676 58.000 -0.035 0.000 1.360 99 F CB -1.685 37.205 39.000 -0.183 0.000 1.041 99 F HN 0.214 nan 8.300 nan 0.000 0.512 100 A N -0.278 122.650 122.820 0.181 0.000 2.168 100 A HA 0.344 4.666 4.320 0.003 0.000 0.215 100 A C 2.117 179.784 177.584 0.139 0.000 1.152 100 A CA 0.909 53.044 52.037 0.163 0.000 0.716 100 A CB -1.193 17.887 19.000 0.132 0.000 0.794 100 A HN 0.622 nan 8.150 nan 0.000 0.465 101 G N -0.716 108.151 108.800 0.113 0.000 2.160 101 G HA2 -0.236 3.726 3.960 0.003 0.000 0.251 101 G HA3 -0.236 3.726 3.960 0.003 0.000 0.251 101 G C 0.068 175.003 174.900 0.058 0.000 1.008 101 G CA 0.244 45.394 45.100 0.082 0.000 0.724 101 G HN 0.527 nan 8.290 nan 0.000 0.514 102 I N 1.577 122.175 120.570 0.047 0.000 2.517 102 I HA 0.124 4.296 4.170 0.003 0.000 0.285 102 I C 0.259 176.388 176.117 0.020 0.000 1.106 102 I CA -1.663 59.664 61.300 0.046 0.000 1.402 102 I CB 0.981 38.993 38.000 0.020 0.000 1.399 102 I HN -0.002 nan 8.210 nan 0.000 0.535 103 P HA -0.156 nan 4.420 nan 0.000 0.216 103 P C 0.009 177.233 177.300 -0.127 0.000 1.153 103 P CA 1.544 64.656 63.100 0.019 0.000 0.848 103 P CB 0.080 31.876 31.700 0.160 0.000 0.787 104 H N 0.042 119.051 119.070 -0.102 0.000 2.595 104 H HA 0.451 5.008 4.556 0.002 0.000 0.313 104 H C 0.068 175.259 175.328 -0.229 0.000 1.023 104 H CA -0.449 55.508 56.048 -0.151 0.000 1.218 104 H CB 0.717 30.383 29.762 -0.161 0.000 1.403 104 H HN -0.022 nan 8.280 nan 0.000 0.477 105 R N 2.818 123.229 120.500 -0.147 0.000 2.388 105 R HA 0.422 4.764 4.340 0.003 0.000 0.314 105 R C -0.721 175.439 176.300 -0.234 0.000 0.959 105 R CA -0.560 55.412 56.100 -0.212 0.000 0.851 105 R CB 1.414 31.614 30.300 -0.167 0.000 1.168 105 R HN 0.483 nan 8.270 nan 0.000 0.472 106 T N 0.770 115.118 114.554 -0.344 0.000 2.925 106 T HA 0.822 5.174 4.350 0.003 0.000 0.285 106 T C 0.093 174.684 174.700 -0.181 0.000 1.021 106 T CA -0.728 61.204 62.100 -0.280 0.000 1.042 106 T CB 2.008 70.673 68.868 -0.337 0.000 1.037 106 T HN 0.785 nan 8.240 nan 0.000 0.481 107 G N 0.395 109.081 108.800 -0.191 0.000 2.361 107 G HA2 0.377 4.338 3.960 0.003 0.000 0.299 107 G HA3 0.377 4.338 3.960 0.003 0.000 0.299 107 G C -1.921 172.851 174.900 -0.214 0.000 1.544 107 G CA -1.166 43.843 45.100 -0.152 0.000 0.860 107 G HN 0.613 nan 8.290 nan 0.000 0.610 108 W N 0.668 121.962 121.300 -0.009 0.000 2.137 108 W HA 0.500 5.162 4.660 0.005 0.000 0.344 108 W C 1.939 178.418 176.519 -0.067 0.000 1.286 108 W CA -0.239 57.081 57.345 -0.042 0.000 1.240 108 W CB 0.828 30.271 29.460 -0.028 0.000 1.141 108 W HN 0.788 nan 8.180 nan 0.000 0.579 109 R N 1.747 122.334 120.500 0.144 0.000 2.113 109 R HA -0.148 4.194 4.340 0.003 0.000 0.244 109 R C 1.804 178.109 176.300 0.008 0.000 1.142 109 R CA 2.167 58.238 56.100 -0.048 0.000 0.953 109 R CB -0.838 29.399 30.300 -0.104 0.000 0.860 109 R HN 0.887 nan 8.270 nan 0.000 0.438 110 G N 0.215 109.069 108.800 0.091 0.000 2.651 110 G HA2 -0.401 3.561 3.960 0.003 0.000 0.315 110 G HA3 -0.401 3.561 3.960 0.003 0.000 0.315 110 G C -0.366 174.574 174.900 0.065 0.000 1.258 110 G CA 0.728 45.881 45.100 0.088 0.000 1.002 110 G HN 0.542 nan 8.290 nan 0.000 0.551 114 Y N -0.681 119.659 120.300 0.068 0.000 2.483 114 Y HA -0.098 4.453 4.550 0.003 0.000 0.291 114 Y C 2.180 178.096 175.900 0.027 0.000 1.143 114 Y CA 1.572 59.694 58.100 0.038 0.000 1.289 114 Y CB 0.322 38.800 38.460 0.030 0.000 0.983 114 Y HN 0.415 nan 8.280 nan 0.000 0.556 115 G N -0.850 108.055 108.800 0.176 0.000 2.570 115 G HA2 -0.041 3.921 3.960 0.003 0.000 0.209 115 G HA3 -0.041 3.921 3.960 0.003 0.000 0.209 115 G C 1.387 176.309 174.900 0.036 0.000 1.168 115 G CA 0.074 45.239 45.100 0.109 0.000 0.831 115 G HN 0.260 nan 8.290 nan 0.000 0.564 116 L N 0.134 121.367 121.223 0.017 0.000 2.275 116 L HA 0.203 4.545 4.340 0.003 0.000 0.215 116 L C 0.407 177.219 176.870 -0.097 0.000 1.119 116 L CA 0.479 55.266 54.840 -0.087 0.000 0.790 116 L CB -0.366 41.601 42.059 -0.154 0.000 0.919 116 L HN 0.066 nan 8.230 nan 0.000 0.443 117 L N 1.066 122.251 121.223 -0.064 0.000 2.342 117 L HA 0.214 4.556 4.340 0.003 0.000 0.276 117 L C 0.261 177.094 176.870 -0.061 0.000 0.997 117 L CA -0.496 54.291 54.840 -0.087 0.000 0.838 117 L CB 1.380 43.377 42.059 -0.104 0.000 1.224 117 L HN 0.049 nan 8.230 nan 0.000 0.416 118 N N -0.461 118.193 118.700 -0.078 0.000 2.398 118 N HA -0.050 4.692 4.740 0.003 0.000 0.188 118 N C 0.013 175.484 175.510 -0.065 0.000 1.122 118 N CA -0.006 53.008 53.050 -0.061 0.000 0.866 118 N CB 0.131 38.561 38.487 -0.094 0.000 0.970 118 N HN 0.461 nan 8.380 nan 0.000 0.462 119 D N 0.236 120.584 120.400 -0.087 0.000 2.879 119 D HA 0.075 4.716 4.640 0.003 0.000 0.351 119 D C -1.182 175.047 176.300 -0.117 0.000 1.239 119 D CA -0.606 53.341 54.000 -0.088 0.000 0.771 119 D CB 0.368 41.106 40.800 -0.104 0.000 1.176 119 D HN -0.030 nan 8.370 nan 0.000 0.496 120 V N 1.942 121.801 119.914 -0.091 0.000 2.637 120 V HA 0.420 4.542 4.120 0.003 0.000 0.296 120 V C -0.465 175.556 176.094 -0.122 0.000 1.046 120 V CA -0.027 62.194 62.300 -0.131 0.000 1.066 120 V CB 0.612 32.331 31.823 -0.173 0.000 0.968 120 V HN 0.203 nan 8.190 nan 0.000 0.483 121 R N 5.396 125.784 120.500 -0.186 0.000 2.387 121 R HA 0.468 4.810 4.340 0.003 0.000 0.314 121 R C -1.034 175.332 176.300 0.110 0.000 0.958 121 R CA -0.653 55.328 56.100 -0.198 0.000 0.846 121 R CB 1.500 31.325 30.300 -0.793 0.000 1.147 121 R HN 0.565 nan 8.270 nan 0.000 0.447 122 V N 4.600 124.629 119.914 0.192 0.000 2.455 122 V HA 0.116 4.238 4.120 0.003 0.000 0.273 122 V C 0.399 176.740 176.094 0.411 0.000 1.045 122 V CA -0.713 61.745 62.300 0.263 0.000 0.976 122 V CB 0.949 32.893 31.823 0.202 0.000 0.993 122 V HN 0.467 nan 8.190 nan 0.000 0.475 123 L N 4.877 126.311 121.223 0.351 0.000 2.319 123 L HA 0.451 4.793 4.340 0.003 0.000 0.280 123 L C 0.015 176.957 176.870 0.121 0.000 1.099 123 L CA 0.482 55.399 54.840 0.128 0.000 0.828 123 L CB 0.932 42.858 42.059 -0.221 0.000 1.150 123 L HN 0.680 nan 8.230 nan 0.000 0.442 124 D N 4.269 124.804 120.400 0.226 0.000 2.472 124 D HA 0.153 4.795 4.640 0.003 0.000 0.234 124 D C 0.713 177.111 176.300 0.163 0.000 1.088 124 D CA -0.232 53.883 54.000 0.192 0.000 0.882 124 D CB 0.855 41.794 40.800 0.232 0.000 1.037 124 D HN 0.604 nan 8.370 nan 0.000 0.520 125 K N 1.596 122.019 120.400 0.038 0.000 2.173 125 K HA -0.187 4.135 4.320 0.003 0.000 0.207 125 K C 1.244 177.846 176.600 0.003 0.000 1.046 125 K CA 1.262 57.541 56.287 -0.013 0.000 0.929 125 K CB 0.357 32.806 32.500 -0.085 0.000 0.720 125 K HN 0.521 nan 8.250 nan 0.000 0.453 126 E N -0.025 120.171 120.200 -0.006 0.000 2.216 126 E HA -0.076 4.276 4.350 0.003 0.000 0.192 126 E C 1.815 178.366 176.600 -0.081 0.000 0.988 126 E CA 0.647 57.026 56.400 -0.036 0.000 0.834 126 E CB 0.093 29.772 29.700 -0.034 0.000 0.772 126 E HN 0.322 nan 8.360 nan 0.000 0.479 127 A N 0.267 123.022 122.820 -0.108 0.000 2.123 127 A HA -0.036 4.286 4.320 0.003 0.000 0.214 127 A C 0.126 177.286 177.584 -0.706 0.000 1.152 127 A CA 0.223 52.034 52.037 -0.377 0.000 0.728 127 A CB -0.144 18.640 19.000 -0.361 0.000 0.814 127 A HN 0.241 nan 8.150 nan 0.000 0.464 128 W N -0.187 121.103 121.300 -0.018 0.000 2.237 128 W HA 0.360 5.022 4.660 0.003 0.000 0.289 128 W C -2.099 174.409 176.519 -0.018 0.000 0.988 128 W CA -1.679 55.655 57.345 -0.018 0.000 1.671 128 W CB 0.838 30.255 29.460 -0.072 0.000 1.746 128 W HN 0.086 nan 8.180 nan 0.000 0.380 129 P HA -0.102 nan 4.420 nan 0.000 0.221 129 P C 0.384 177.818 177.300 0.224 0.000 1.150 129 P CA 1.300 64.473 63.100 0.121 0.000 0.800 129 P CB 1.211 32.940 31.700 0.048 0.000 0.787 133 E N 0.622 120.882 120.200 0.100 0.000 2.106 133 E HA -0.150 4.202 4.350 0.003 0.000 0.192 133 E C 2.062 178.829 176.600 0.279 0.000 0.984 133 E CA 1.598 58.167 56.400 0.282 0.000 0.806 133 E CB -0.082 29.852 29.700 0.389 0.000 0.750 133 E HN 0.564 nan 8.360 nan 0.000 0.458 134 R N -0.133 120.434 120.500 0.111 0.000 2.096 134 R HA -0.132 4.210 4.340 0.003 0.000 0.235 134 R C 2.041 178.546 176.300 0.342 0.000 1.127 134 R CA 1.149 57.276 56.100 0.045 0.000 0.968 134 R CB -0.226 29.880 30.300 -0.324 0.000 0.861 134 R HN 0.216 nan 8.270 nan 0.000 0.440 135 Y N 0.834 121.228 120.300 0.156 0.000 2.184 135 Y HA -0.062 4.490 4.550 0.003 0.000 0.290 135 Y C 2.203 178.137 175.900 0.056 0.000 1.129 135 Y CA 0.280 58.440 58.100 0.099 0.000 1.144 135 Y CB -0.549 37.895 38.460 -0.026 0.000 0.995 135 Y HN -0.048 nan 8.280 nan 0.000 0.513 136 I N -0.359 120.367 120.570 0.260 0.000 2.208 136 I HA -0.345 3.827 4.170 0.003 0.000 0.245 136 I C 2.521 178.795 176.117 0.262 0.000 1.097 136 I CA 1.298 62.729 61.300 0.217 0.000 1.363 136 I CB -0.633 37.529 38.000 0.271 0.000 1.051 136 I HN 0.129 nan 8.210 nan 0.000 0.413 137 A N 0.838 123.813 122.820 0.259 0.000 2.032 137 A HA -0.179 4.143 4.320 0.003 0.000 0.221 137 A C 2.245 179.889 177.584 0.099 0.000 1.165 137 A CA 1.386 53.541 52.037 0.198 0.000 0.645 137 A CB -0.847 18.002 19.000 -0.251 0.000 0.807 137 A HN 0.452 nan 8.150 nan 0.000 0.453 138 L N -1.162 120.064 121.223 0.006 0.000 2.275 138 L HA -0.137 4.205 4.340 0.003 0.000 0.215 138 L C 2.733 179.618 176.870 0.024 0.000 1.119 138 L CA 0.737 55.540 54.840 -0.062 0.000 0.790 138 L CB -0.441 41.597 42.059 -0.035 0.000 0.919 138 L HN 0.439 nan 8.230 nan 0.000 0.443 139 A N -1.314 121.453 122.820 -0.089 0.000 2.206 139 A HA 0.005 4.327 4.320 0.003 0.000 0.211 139 A C 0.310 177.752 177.584 -0.237 0.000 1.158 139 A CA 0.430 52.348 52.037 -0.198 0.000 0.761 139 A CB -0.296 18.493 19.000 -0.353 0.000 0.801 139 A HN 0.255 nan 8.150 nan 0.000 0.473 140 Y N 0.188 120.562 120.300 0.124 0.000 2.496 140 Y HA 0.364 4.916 4.550 0.003 0.000 0.331 140 Y C 0.059 176.018 175.900 0.098 0.000 1.140 140 Y CA -1.673 56.495 58.100 0.114 0.000 1.166 140 Y CB 0.676 39.192 38.460 0.093 0.000 1.249 140 Y HN 0.095 nan 8.280 nan 0.000 0.479 141 D N 1.496 122.054 120.400 0.264 0.000 2.443 141 D HA -0.032 4.610 4.640 0.003 0.000 0.239 141 D C 0.930 177.307 176.300 0.127 0.000 1.136 141 D CA 0.169 54.268 54.000 0.165 0.000 0.879 141 D CB 1.094 41.981 40.800 0.145 0.000 1.195 141 D HN 0.601 nan 8.370 nan 0.000 0.443 142 K N 1.822 122.266 120.400 0.072 0.000 1.980 142 K HA -0.171 4.151 4.320 0.003 0.000 0.223 142 K C 1.355 178.003 176.600 0.079 0.000 1.052 142 K CA 1.645 57.957 56.287 0.042 0.000 0.974 142 K CB -0.459 32.053 32.500 0.019 0.000 0.734 142 K HN 0.513 nan 8.250 nan 0.000 0.447 143 G N 1.647 110.494 108.800 0.079 0.000 3.325 143 G HA2 0.177 4.139 3.960 0.003 0.000 0.242 143 G HA3 0.177 4.139 3.960 0.003 0.000 0.242 143 G C -0.066 174.889 174.900 0.092 0.000 1.120 143 G CA -0.092 45.059 45.100 0.086 0.000 1.778 143 G HN 0.118 nan 8.290 nan 0.000 0.610 147 T N -2.930 111.419 114.554 -0.342 0.000 2.865 147 T HA 0.723 5.075 4.350 0.003 0.000 0.294 147 T C 0.879 174.912 174.700 -1.113 0.000 1.119 147 T CA -0.324 61.234 62.100 -0.903 0.000 1.007 147 T CB 2.116 70.705 68.868 -0.465 0.000 1.225 147 T HN 0.183 nan 8.240 nan 0.000 0.515 148 A N 0.194 122.328 122.820 -1.142 0.000 2.070 148 A HA -0.037 4.285 4.320 0.003 0.000 0.220 148 A C 2.170 179.643 177.584 -0.186 0.000 1.159 148 A CA 1.929 53.678 52.037 -0.479 0.000 0.656 148 A CB -1.055 17.843 19.000 -0.172 0.000 0.800 148 A HN 0.823 nan 8.150 nan 0.000 0.453 149 Q N 0.550 120.220 119.800 -0.216 0.000 2.291 149 Q HA -0.133 4.208 4.340 0.003 0.000 0.205 149 Q C 0.779 176.727 176.000 -0.087 0.000 0.970 149 Q CA 1.742 57.476 55.803 -0.115 0.000 0.876 149 Q CB -0.304 28.367 28.738 -0.113 0.000 0.935 149 Q HN 0.609 nan 8.270 nan 0.000 0.455 150 D N -0.522 119.819 120.400 -0.099 0.000 2.347 150 D HA -0.003 4.639 4.640 0.003 0.000 0.215 150 D C -0.031 176.222 176.300 -0.079 0.000 0.976 150 D CA 0.192 54.153 54.000 -0.065 0.000 0.884 150 D CB 0.051 40.831 40.800 -0.033 0.000 0.915 150 D HN 0.300 nan 8.370 nan 0.000 0.526 151 L N 2.224 123.423 121.223 -0.039 0.000 2.513 151 L HA 0.105 4.447 4.340 0.003 0.000 0.272 151 L C -1.978 174.845 176.870 -0.078 0.000 1.187 151 L CA -1.414 53.383 54.840 -0.071 0.000 0.895 151 L CB -0.023 42.098 42.059 0.105 0.000 1.147 151 L HN -0.303 nan 8.230 nan 0.000 0.483 152 P HA -0.003 nan 4.420 nan 0.000 0.264 152 P C -0.778 176.528 177.300 0.011 0.000 1.193 152 P CA 0.114 63.186 63.100 -0.047 0.000 0.763 152 P CB 0.462 32.156 31.700 -0.011 0.000 0.810 153 Q N 3.414 123.212 119.800 -0.002 0.000 2.226 153 Q HA 0.441 4.783 4.340 0.003 0.000 0.256 153 Q C -1.745 174.246 176.000 -0.015 0.000 0.962 153 Q CA -1.559 54.240 55.803 -0.007 0.000 0.887 153 Q CB 0.506 29.233 28.738 -0.018 0.000 1.282 153 Q HN 0.452 nan 8.270 nan 0.000 0.449 154 P HA 0.320 nan 4.420 nan 0.000 0.277 154 P C -0.513 176.759 177.300 -0.047 0.000 1.240 154 P CA -0.427 62.630 63.100 -0.073 0.000 0.798 154 P CB 0.923 32.547 31.700 -0.127 0.000 0.979 155 L N 1.297 122.489 121.223 -0.052 0.000 2.439 155 L HA 0.207 4.549 4.340 0.003 0.000 0.269 155 L C 0.708 177.575 176.870 -0.005 0.000 1.179 155 L CA -0.605 54.262 54.840 0.045 0.000 0.828 155 L CB 0.005 42.165 42.059 0.169 0.000 1.106 155 L HN 0.246 nan 8.230 nan 0.000 0.467 156 L N 2.092 123.373 121.223 0.098 0.000 2.282 156 L HA 0.207 4.549 4.340 0.003 0.000 0.287 156 L C -0.434 176.580 176.870 0.240 0.000 1.075 156 L CA -0.407 54.491 54.840 0.097 0.000 0.839 156 L CB 0.095 42.203 42.059 0.081 0.000 1.219 156 L HN 0.492 nan 8.230 nan 0.000 0.434 157 W N 3.947 125.252 121.300 0.008 0.000 2.129 157 W HA 0.301 4.963 4.660 0.003 0.000 0.349 157 W C -1.817 174.699 176.519 -0.005 0.000 1.279 157 W CA -2.546 54.800 57.345 0.002 0.000 1.306 157 W CB -0.374 29.082 29.460 -0.006 0.000 1.140 157 W HN 0.223 nan 8.180 nan 0.000 0.613 158 P HA 0.006 nan 4.420 nan 0.000 0.267 158 P C -0.954 176.416 177.300 0.116 0.000 1.200 158 P CA 0.205 63.359 63.100 0.089 0.000 0.772 158 P CB 0.479 32.195 31.700 0.026 0.000 0.855 159 Q N 1.742 121.594 119.800 0.086 0.000 2.327 159 Q HA 0.504 4.846 4.340 0.003 0.000 0.265 159 Q C -2.069 173.966 176.000 0.058 0.000 0.993 159 Q CA -0.469 55.381 55.803 0.078 0.000 0.885 159 Q CB 1.031 29.817 28.738 0.080 0.000 1.379 159 Q HN 0.305 nan 8.270 nan 0.000 0.408 160 L N 2.495 123.747 121.223 0.049 0.000 2.370 160 L HA 0.615 4.957 4.340 0.003 0.000 0.266 160 L C -0.703 176.188 176.870 0.035 0.000 1.002 160 L CA -0.968 53.896 54.840 0.040 0.000 0.818 160 L CB 2.269 44.349 42.059 0.034 0.000 1.325 160 L HN 0.580 nan 8.230 nan 0.000 0.418 161 Q N 2.187 122.007 119.800 0.033 0.000 2.377 161 Q HA 0.710 5.052 4.340 0.003 0.000 0.271 161 Q C -1.267 174.753 176.000 0.032 0.000 1.077 161 Q CA -0.709 55.113 55.803 0.031 0.000 0.820 161 Q CB 3.453 32.209 28.738 0.030 0.000 1.347 161 Q HN 0.345 nan 8.270 nan 0.000 0.444 162 V N 1.126 121.060 119.914 0.033 0.000 2.733 162 V HA 0.365 4.487 4.120 0.003 0.000 0.306 162 V C -0.106 176.013 176.094 0.042 0.000 1.084 162 V CA -0.747 61.577 62.300 0.039 0.000 0.905 162 V CB 2.111 33.956 31.823 0.037 0.000 1.010 162 V HN 0.929 nan 8.190 nan 0.000 0.424 163 S N 2.980 118.708 115.700 0.047 0.000 2.632 163 S HA 0.374 4.846 4.470 0.003 0.000 0.267 163 S C 0.774 175.407 174.600 0.055 0.000 1.276 163 S CA -0.472 57.756 58.200 0.047 0.000 0.998 163 S CB 1.370 64.597 63.200 0.045 0.000 0.953 163 S HN 0.655 nan 8.310 nan 0.000 0.547 164 E N 1.646 121.877 120.200 0.051 0.000 2.110 164 E HA -0.036 4.316 4.350 0.003 0.000 0.193 164 E C 2.119 178.761 176.600 0.070 0.000 0.988 164 E CA 1.442 57.876 56.400 0.057 0.000 0.804 164 E CB -1.156 28.573 29.700 0.049 0.000 0.745 164 E HN 0.890 nan 8.360 nan 0.000 0.458 165 G N 1.441 110.283 108.800 0.069 0.000 2.418 165 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 165 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 165 G C 1.484 176.456 174.900 0.121 0.000 1.158 165 G CA 0.682 45.832 45.100 0.084 0.000 0.771 165 G HN 0.284 nan 8.290 nan 0.000 0.545 166 E N 0.457 120.724 120.200 0.112 0.000 2.051 166 E HA -0.102 4.250 4.350 0.003 0.000 0.192 166 E C 2.555 179.243 176.600 0.148 0.000 0.991 166 E CA 0.985 57.472 56.400 0.144 0.000 0.799 166 E CB -0.104 29.661 29.700 0.109 0.000 0.748 166 E HN 0.365 nan 8.360 nan 0.000 0.449 167 K N 0.598 121.063 120.400 0.108 0.000 2.063 167 K HA -0.142 4.179 4.320 0.003 0.000 0.208 167 K C 2.453 179.112 176.600 0.098 0.000 1.048 167 K CA 1.247 57.592 56.287 0.095 0.000 0.928 167 K CB -0.269 32.278 32.500 0.078 0.000 0.713 167 K HN -0.060 nan 8.250 nan 0.000 0.442 168 S N 0.330 116.093 115.700 0.106 0.000 2.351 168 S HA -0.222 4.250 4.470 0.003 0.000 0.220 168 S C 1.946 176.614 174.600 0.114 0.000 1.035 168 S CA 1.381 59.643 58.200 0.104 0.000 1.031 168 S CB -0.401 62.862 63.200 0.105 0.000 0.928 168 S HN 0.408 nan 8.310 nan 0.000 0.433 169 Y N 2.131 122.470 120.300 0.066 0.000 2.145 169 Y HA -0.093 4.459 4.550 0.003 0.000 0.286 169 Y C 2.525 178.479 175.900 0.090 0.000 1.145 169 Y CA 2.300 60.438 58.100 0.063 0.000 1.148 169 Y CB -1.164 37.327 38.460 0.051 0.000 0.981 169 Y HN 0.271 nan 8.280 nan 0.000 0.507 170 T N -0.435 114.016 114.554 -0.172 0.000 2.788 170 T HA -0.225 4.127 4.350 0.003 0.000 0.268 170 T C 2.102 176.805 174.700 0.005 0.000 1.044 170 T CA 1.527 63.551 62.100 -0.126 0.000 1.139 170 T CB -1.021 67.919 68.868 0.121 0.000 0.867 170 T HN 0.497 nan 8.240 nan 0.000 0.454 171 C N 1.871 121.185 119.300 0.024 0.000 2.425 171 C HA -0.034 4.428 4.460 0.003 0.000 0.277 171 C C 2.767 177.769 174.990 0.019 0.000 1.280 171 C CA 0.349 59.410 59.018 0.072 0.000 1.744 171 C CB -1.144 26.639 27.740 0.072 0.000 1.989 171 C HN 0.570 nan 8.230 nan 0.000 0.491 172 N N 0.389 119.042 118.700 -0.078 0.000 2.216 172 N HA -0.138 4.603 4.740 0.003 0.000 0.183 172 N C 1.795 177.185 175.510 -0.200 0.000 1.017 172 N CA 0.860 53.852 53.050 -0.098 0.000 0.861 172 N CB -0.653 37.797 38.487 -0.062 0.000 0.986 172 N HN 0.681 nan 8.380 nan 0.000 0.428 173 Q N -0.475 119.069 119.800 -0.426 0.000 2.234 173 Q HA -0.067 4.275 4.340 0.003 0.000 0.206 173 Q C 0.217 175.862 176.000 -0.592 0.000 0.980 173 Q CA 1.207 56.677 55.803 -0.555 0.000 0.869 173 Q CB -0.006 28.268 28.738 -0.774 0.000 0.912 173 Q HN 0.250 nan 8.270 nan 0.000 0.436 174 F N 0.073 119.955 119.950 -0.114 0.000 2.684 174 F HA 0.303 4.832 4.527 0.003 0.000 0.298 174 F C 0.339 176.115 175.800 -0.039 0.000 1.120 174 F CA -0.173 57.797 58.000 -0.051 0.000 1.332 174 F CB 0.701 39.690 39.000 -0.019 0.000 0.986 174 F HN -0.163 nan 8.300 nan 0.000 0.524 175 S N 1.014 116.725 115.700 0.018 0.000 3.614 175 S HA -0.210 4.262 4.470 0.003 0.000 0.360 175 S C 0.038 174.663 174.600 0.042 0.000 1.023 175 S CA 0.184 58.392 58.200 0.013 0.000 1.114 175 S CB -1.924 61.275 63.200 -0.001 0.000 0.907 175 S HN 0.279 nan 8.310 nan 0.000 0.470 176 L N 1.149 122.413 121.223 0.068 0.000 2.307 176 L HA 0.531 4.873 4.340 0.003 0.000 0.282 176 L C 0.743 177.661 176.870 0.081 0.000 1.051 176 L CA -0.306 54.583 54.840 0.081 0.000 0.804 176 L CB 1.589 43.708 42.059 0.100 0.000 1.197 176 L HN 0.291 nan 8.230 nan 0.000 0.431 177 S N 0.716 116.483 115.700 0.112 0.000 2.565 177 S HA 0.182 4.654 4.470 0.003 0.000 0.274 177 S C 0.836 175.522 174.600 0.145 0.000 1.309 177 S CA -0.583 57.699 58.200 0.136 0.000 1.043 177 S CB 1.163 64.487 63.200 0.208 0.000 0.939 177 S HN 0.632 nan 8.310 nan 0.000 0.504 178 S N 3.180 118.947 115.700 0.111 0.000 2.556 178 S HA 0.120 4.592 4.470 0.003 0.000 0.216 178 S C 1.130 175.777 174.600 0.078 0.000 0.970 178 S CA -0.250 58.002 58.200 0.086 0.000 0.912 178 S CB -0.035 63.204 63.200 0.066 0.000 0.790 178 S HN 0.812 nan 8.310 nan 0.000 0.504 179 E N 1.130 121.401 120.200 0.118 0.000 2.478 179 E HA 0.071 4.422 4.350 0.003 0.000 0.198 179 E C 0.381 176.978 176.600 -0.005 0.000 1.046 179 E CA 0.564 57.020 56.400 0.094 0.000 0.870 179 E CB 0.274 30.088 29.700 0.191 0.000 0.818 179 E HN 0.282 nan 8.360 nan 0.000 0.527 180 R N 0.266 120.749 120.500 -0.028 0.000 2.604 180 R HA 0.219 4.561 4.340 0.003 0.000 0.270 180 R C -2.594 173.660 176.300 -0.077 0.000 1.052 180 R CA -1.713 54.281 56.100 -0.176 0.000 0.902 180 R CB 1.933 31.939 30.300 -0.490 0.000 1.233 180 R HN -0.080 nan 8.270 nan 0.000 0.455 184 G N 5.047 113.920 108.800 0.120 0.000 2.371 184 G HA2 0.736 4.698 3.960 0.003 0.000 0.326 184 G HA3 0.736 4.698 3.960 0.003 0.000 0.326 184 G C -1.344 173.811 174.900 0.425 0.000 1.127 184 G CA -0.170 45.059 45.100 0.214 0.000 0.885 184 G HN 0.189 nan 8.290 nan 0.000 0.477 185 F N 0.081 120.069 119.950 0.063 0.000 2.508 185 F HA 0.484 5.013 4.527 0.003 0.000 0.325 185 F C 0.009 175.807 175.800 -0.004 0.000 1.090 185 F CA -2.111 55.902 58.000 0.022 0.000 0.945 185 F CB 2.090 41.030 39.000 -0.099 0.000 1.156 185 F HN 0.320 nan 8.300 nan 0.000 0.463 186 C N 4.782 124.163 119.300 0.136 0.000 3.003 186 C HA 0.228 4.690 4.460 0.003 0.000 0.241 186 C C -1.103 173.838 174.990 -0.082 0.000 1.224 186 C CA -0.908 58.155 59.018 0.075 0.000 1.560 186 C CB 0.310 28.119 27.740 0.114 0.000 1.768 186 C HN 0.548 nan 8.230 nan 0.000 0.440 187 P HA 0.013 nan 4.420 nan 0.000 0.230 187 P C 0.906 178.204 177.300 -0.003 0.000 1.158 187 P CA 1.051 63.934 63.100 -0.362 0.000 0.769 187 P CB 0.531 31.909 31.700 -0.537 0.000 0.807 188 G N 0.150 108.962 108.800 0.020 0.000 2.563 188 G HA2 0.528 4.490 3.960 0.003 0.000 0.283 188 G HA3 0.528 4.490 3.960 0.003 0.000 0.283 188 G C -0.979 173.972 174.900 0.086 0.000 1.309 188 G CA 0.002 45.142 45.100 0.068 0.000 1.022 188 G HN 0.326 nan 8.290 nan 0.000 0.501 189 A N -1.162 121.717 122.820 0.098 0.000 2.534 189 A HA 0.534 4.856 4.320 0.003 0.000 0.300 189 A C 0.143 177.812 177.584 0.141 0.000 1.054 189 A CA -0.285 51.817 52.037 0.109 0.000 0.858 189 A CB 0.850 19.911 19.000 0.101 0.000 1.333 189 A HN 0.504 nan 8.150 nan 0.000 0.391 190 E N 1.207 121.517 120.200 0.183 0.000 2.153 190 E HA -0.088 4.264 4.350 0.003 0.000 0.194 190 E C 0.424 177.084 176.600 0.099 0.000 0.988 190 E CA 1.599 58.109 56.400 0.184 0.000 0.811 190 E CB -0.195 29.646 29.700 0.234 0.000 0.746 190 E HN 0.714 nan 8.360 nan 0.000 0.466 191 F N 0.189 120.095 119.950 -0.074 0.000 2.795 191 F HA 0.240 4.769 4.527 0.003 0.000 0.303 191 F C 1.152 176.937 175.800 -0.026 0.000 1.186 191 F CA 0.804 58.755 58.000 -0.081 0.000 1.415 191 F CB -0.095 38.851 39.000 -0.090 0.000 1.106 191 F HN 0.006 nan 8.300 nan 0.000 0.558 192 G N -0.253 108.622 108.800 0.125 0.000 2.570 192 G HA2 -0.130 3.832 3.960 0.003 0.000 0.686 192 G HA3 -0.130 3.832 3.960 0.003 0.000 0.686 192 G C -2.125 172.832 174.900 0.094 0.000 1.257 192 G CA -0.963 44.187 45.100 0.084 0.000 0.846 192 G HN -0.065 nan 8.290 nan 0.000 0.627 193 P HA -0.057 nan 4.420 nan 0.000 0.216 193 P C 2.255 179.633 177.300 0.129 0.000 1.150 193 P CA 2.763 65.888 63.100 0.042 0.000 0.843 193 P CB 0.029 31.679 31.700 -0.083 0.000 0.787 194 A N -0.175 122.721 122.820 0.127 0.000 2.024 194 A HA -0.213 4.109 4.320 0.003 0.000 0.220 194 A C 1.858 179.551 177.584 0.180 0.000 1.164 194 A CA 1.593 53.742 52.037 0.186 0.000 0.643 194 A CB -0.905 18.195 19.000 0.167 0.000 0.806 194 A HN 0.236 nan 8.150 nan 0.000 0.451 195 K N -0.655 119.828 120.400 0.137 0.000 2.387 195 K HA 0.125 4.447 4.320 0.003 0.000 0.198 195 K C -0.006 176.661 176.600 0.112 0.000 1.022 195 K CA -0.135 56.198 56.287 0.078 0.000 1.128 195 K CB 0.375 32.886 32.500 0.020 0.000 0.853 195 K HN 0.338 nan 8.250 nan 0.000 0.523 196 R N 0.549 121.182 120.500 0.222 0.000 2.312 196 R HA 0.108 4.450 4.340 0.003 0.000 0.311 196 R C -0.722 175.758 176.300 0.301 0.000 1.004 196 R CA -0.802 55.472 56.100 0.290 0.000 0.902 196 R CB 0.706 31.226 30.300 0.365 0.000 1.073 196 R HN -0.002 nan 8.270 nan 0.000 0.457 197 W N 5.429 126.741 121.300 0.020 0.000 2.190 197 W HA 0.170 4.832 4.660 0.003 0.000 0.330 197 W C -2.110 174.193 176.519 -0.359 0.000 1.299 197 W CA -1.944 55.268 57.345 -0.222 0.000 1.215 197 W CB 0.337 29.541 29.460 -0.426 0.000 1.147 197 W HN 0.413 nan 8.180 nan 0.000 0.563 198 P HA -0.151 nan 4.420 nan 0.000 0.264 198 P C 1.057 177.700 177.300 -1.095 0.000 1.183 198 P CA 0.780 62.830 63.100 -1.750 0.000 0.763 198 P CB 0.352 30.468 31.700 -2.639 0.000 0.807 199 H N 3.039 121.808 119.070 -0.502 0.000 2.390 199 H HA -0.230 4.327 4.556 0.003 0.000 0.298 199 H C 1.369 176.587 175.328 -0.184 0.000 1.106 199 H CA 2.066 58.047 56.048 -0.112 0.000 1.297 199 H CB -1.310 28.495 29.762 0.072 0.000 1.375 199 H HN 0.568 nan 8.280 nan 0.000 0.509 200 Y N 0.035 119.861 120.300 -0.790 0.000 2.373 200 Y HA 0.014 4.566 4.550 0.003 0.000 0.293 200 Y C 2.266 177.929 175.900 -0.395 0.000 1.129 200 Y CA 0.756 58.565 58.100 -0.485 0.000 1.226 200 Y CB -0.774 37.357 38.460 -0.548 0.000 1.000 200 Y HN 0.099 nan 8.280 nan 0.000 0.549 201 H N -0.616 117.887 119.070 -0.945 0.000 2.363 201 H HA -0.080 4.478 4.556 0.003 0.000 0.301 201 H C 1.608 176.347 175.328 -0.981 0.000 1.074 201 H CA 1.318 56.661 56.048 -1.175 0.000 1.354 201 H CB -0.777 27.576 29.762 -2.348 0.000 1.397 201 H HN 0.414 nan 8.280 nan 0.000 0.516 202 Y N 0.638 120.580 120.300 -0.597 0.000 2.224 202 Y HA -0.146 4.405 4.550 0.003 0.000 0.289 202 Y C 2.693 178.643 175.900 0.082 0.000 1.146 202 Y CA 1.087 59.089 58.100 -0.163 0.000 1.182 202 Y CB -0.499 37.942 38.460 -0.031 0.000 0.983 202 Y HN 0.208 nan 8.280 nan 0.000 0.524 203 A N -0.184 122.746 122.820 0.183 0.000 1.873 203 A HA -0.224 4.097 4.320 0.003 0.000 0.215 203 A C 2.123 179.806 177.584 0.164 0.000 1.186 203 A CA 1.883 54.037 52.037 0.196 0.000 0.616 203 A CB -0.636 18.453 19.000 0.148 0.000 0.823 203 A HN 0.381 nan 8.150 nan 0.000 0.442 204 E N -0.144 120.110 120.200 0.090 0.000 2.077 204 E HA -0.179 4.173 4.350 0.003 0.000 0.193 204 E C 1.756 178.428 176.600 0.120 0.000 0.989 204 E CA 1.367 57.815 56.400 0.080 0.000 0.800 204 E CB -0.459 29.263 29.700 0.036 0.000 0.746 204 E HN 0.394 nan 8.360 nan 0.000 0.452 205 L N 0.170 121.483 121.223 0.150 0.000 2.083 205 L HA 0.019 4.361 4.340 0.003 0.000 0.209 205 L C 2.173 179.254 176.870 0.352 0.000 1.083 205 L CA 2.152 57.136 54.840 0.240 0.000 0.752 205 L CB -1.022 41.196 42.059 0.266 0.000 0.899 205 L HN 0.193 nan 8.230 nan 0.000 0.433 206 A N -0.590 122.493 122.820 0.440 0.000 1.902 206 A HA -0.217 4.104 4.320 0.003 0.000 0.217 206 A C 2.302 180.002 177.584 0.194 0.000 1.181 206 A CA 1.844 54.086 52.037 0.341 0.000 0.623 206 A CB -0.467 18.715 19.000 0.304 0.000 0.818 206 A HN 0.505 nan 8.150 nan 0.000 0.443 207 K N -0.526 119.975 120.400 0.170 0.000 2.063 207 K HA -0.164 4.158 4.320 0.003 0.000 0.208 207 K C 2.290 178.957 176.600 0.112 0.000 1.048 207 K CA 1.461 57.823 56.287 0.125 0.000 0.928 207 K CB -0.182 32.380 32.500 0.103 0.000 0.713 207 K HN 0.457 nan 8.250 nan 0.000 0.442 208 Q N 0.717 120.589 119.800 0.120 0.000 2.084 208 Q HA -0.096 4.245 4.340 0.003 0.000 0.202 208 Q C 2.302 178.372 176.000 0.116 0.000 0.978 208 Q CA 1.237 57.102 55.803 0.103 0.000 0.844 208 Q CB -0.196 28.601 28.738 0.099 0.000 0.898 208 Q HN 0.378 nan 8.270 nan 0.000 0.426 209 L N 0.036 121.345 121.223 0.143 0.000 2.056 209 L HA -0.124 4.218 4.340 0.003 0.000 0.207 209 L C 2.401 179.367 176.870 0.160 0.000 1.078 209 L CA 0.715 55.650 54.840 0.158 0.000 0.749 209 L CB -0.356 41.776 42.059 0.123 0.000 0.901 209 L HN 0.148 nan 8.230 nan 0.000 0.433 210 I N 0.012 120.642 120.570 0.099 0.000 2.361 210 I HA -0.297 3.875 4.170 0.003 0.000 0.251 210 I C 2.039 178.150 176.117 -0.009 0.000 1.133 210 I CA 1.395 62.710 61.300 0.026 0.000 1.413 210 I CB -0.270 37.781 38.000 0.085 0.000 1.073 210 I HN 0.289 nan 8.210 nan 0.000 0.424 211 D N 0.875 121.300 120.400 0.042 0.000 2.269 211 D HA -0.167 4.475 4.640 0.003 0.000 0.208 211 D C 1.851 178.157 176.300 0.011 0.000 0.963 211 D CA 1.014 55.030 54.000 0.026 0.000 0.864 211 D CB 0.106 40.934 40.800 0.046 0.000 0.936 211 D HN 0.311 nan 8.370 nan 0.000 0.505 212 E N -1.157 119.073 120.200 0.051 0.000 2.489 212 E HA 0.189 4.541 4.350 0.003 0.000 0.193 212 E C 1.105 177.651 176.600 -0.089 0.000 1.057 212 E CA 0.416 56.849 56.400 0.055 0.000 0.866 212 E CB 0.431 30.258 29.700 0.212 0.000 0.916 212 E HN 0.364 nan 8.360 nan 0.000 0.500 213 G N 0.496 109.195 108.800 -0.168 0.000 2.163 213 G HA2 -0.243 3.719 3.960 0.003 0.000 0.213 213 G HA3 -0.243 3.719 3.960 0.003 0.000 0.213 213 G C -0.275 174.317 174.900 -0.513 0.000 0.991 213 G CA -0.343 44.538 45.100 -0.365 0.000 0.653 213 G HN 0.171 nan 8.290 nan 0.000 0.518 214 Y N 0.698 120.863 120.300 -0.225 0.000 2.519 214 Y HA 0.652 5.204 4.550 0.003 0.000 0.324 214 Y C 0.790 176.532 175.900 -0.263 0.000 1.214 214 Y CA -0.224 57.754 58.100 -0.203 0.000 1.260 214 Y CB 0.998 39.399 38.460 -0.098 0.000 1.311 214 Y HN 0.424 nan 8.280 nan 0.000 0.505 215 Q N -0.316 119.492 119.800 0.013 0.000 2.387 215 Q HA 0.812 5.154 4.340 0.003 0.000 0.273 215 Q C -1.963 174.039 176.000 0.003 0.000 1.089 215 Q CA -1.091 54.741 55.803 0.048 0.000 0.824 215 Q CB 2.279 31.129 28.738 0.187 0.000 1.367 215 Q HN 0.402 nan 8.270 nan 0.000 0.443 216 V N 1.514 121.391 119.914 -0.062 0.000 2.628 216 V HA 0.600 4.721 4.120 0.003 0.000 0.306 216 V C -0.693 175.232 176.094 -0.282 0.000 1.045 216 V CA -0.732 61.388 62.300 -0.300 0.000 0.905 216 V CB 1.964 33.484 31.823 -0.505 0.000 0.997 216 V HN 0.700 nan 8.190 nan 0.000 0.436 217 V N 5.140 124.811 119.914 -0.404 0.000 2.638 217 V HA 0.498 4.620 4.120 0.003 0.000 0.306 217 V C -0.570 175.137 176.094 -0.644 0.000 1.052 217 V CA -0.547 61.462 62.300 -0.486 0.000 0.885 217 V CB 1.866 33.364 31.823 -0.541 0.000 0.999 217 V HN 0.644 nan 8.190 nan 0.000 0.424 218 L N 4.891 125.791 121.223 -0.538 0.000 2.282 218 L HA 0.630 4.972 4.340 0.003 0.000 0.288 218 L C -0.955 175.644 176.870 -0.452 0.000 1.033 218 L CA -0.121 54.500 54.840 -0.365 0.000 0.807 218 L CB 0.925 42.879 42.059 -0.176 0.000 1.209 218 L HN 0.425 nan 8.230 nan 0.000 0.423 219 F N 1.067 121.003 119.950 -0.022 0.000 2.492 219 F HA 0.896 5.425 4.527 0.003 0.000 0.327 219 F C 0.803 176.592 175.800 -0.018 0.000 1.079 219 F CA -0.539 57.442 58.000 -0.031 0.000 0.967 219 F CB 2.162 41.145 39.000 -0.028 0.000 1.169 219 F HN 0.544 nan 8.300 nan 0.000 0.472 220 G N 0.104 109.022 108.800 0.196 0.000 2.315 220 G HA2 0.425 4.387 3.960 0.003 0.000 0.294 220 G HA3 0.425 4.387 3.960 0.003 0.000 0.294 220 G C -1.366 173.582 174.900 0.080 0.000 1.300 220 G CA -0.542 44.625 45.100 0.110 0.000 0.843 220 G HN 0.817 nan 8.290 nan 0.000 0.527 221 S N -0.628 115.100 115.700 0.046 0.000 2.713 221 S HA 0.672 5.144 4.470 0.003 0.000 0.277 221 S C 1.918 176.535 174.600 0.028 0.000 1.168 221 S CA 0.779 58.985 58.200 0.010 0.000 0.994 221 S CB 1.360 64.533 63.200 -0.046 0.000 1.054 221 S HN 2.148 nan 8.310 nan 0.000 0.555 222 A N 0.795 123.615 122.820 0.000 0.000 1.978 222 A HA -0.118 4.203 4.320 0.003 0.000 0.220 222 A C 2.089 179.697 177.584 0.040 0.000 1.170 222 A CA 1.739 53.782 52.037 0.009 0.000 0.636 222 A CB -0.968 18.016 19.000 -0.027 0.000 0.810 222 A HN 0.876 nan 8.150 nan 0.000 0.448 223 K N -0.356 120.054 120.400 0.016 0.000 2.211 223 K HA -0.100 4.222 4.320 0.003 0.000 0.203 223 K C 0.737 177.364 176.600 0.045 0.000 1.050 223 K CA 1.264 57.565 56.287 0.024 0.000 0.945 223 K CB -0.083 32.419 32.500 0.004 0.000 0.732 223 K HN 0.421 nan 8.250 nan 0.000 0.451 224 D N -0.512 119.921 120.400 0.055 0.000 2.349 224 D HA -0.076 4.566 4.640 0.003 0.000 0.224 224 D C 1.418 177.751 176.300 0.054 0.000 1.029 224 D CA 0.560 54.590 54.000 0.049 0.000 0.879 224 D CB 0.073 40.900 40.800 0.044 0.000 0.906 224 D HN 0.272 nan 8.370 nan 0.000 0.528 225 H N 2.334 121.403 119.070 -0.003 0.000 2.319 225 H HA -0.151 4.406 4.556 0.003 0.000 0.299 225 H C 1.977 177.301 175.328 -0.006 0.000 1.092 225 H CA 2.336 58.382 56.048 -0.004 0.000 1.302 225 H CB 0.229 29.990 29.762 -0.002 0.000 1.373 225 H HN 0.299 nan 8.280 nan 0.000 0.497 226 E N -0.275 119.917 120.200 -0.013 0.000 2.110 226 E HA -0.175 4.177 4.350 0.003 0.000 0.193 226 E C 2.368 178.910 176.600 -0.097 0.000 0.988 226 E CA 1.005 57.365 56.400 -0.067 0.000 0.804 226 E CB -0.372 29.322 29.700 -0.009 0.000 0.745 226 E HN 0.499 nan 8.360 nan 0.000 0.458 227 A N 1.760 124.544 122.820 -0.060 0.000 1.902 227 A HA -0.050 4.272 4.320 0.003 0.000 0.217 227 A C 2.547 180.099 177.584 -0.054 0.000 1.181 227 A CA 1.673 53.686 52.037 -0.039 0.000 0.623 227 A CB -1.320 17.683 19.000 0.005 0.000 0.818 227 A HN 0.425 nan 8.150 nan 0.000 0.443 228 G N -0.201 108.536 108.800 -0.106 0.000 2.422 228 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 228 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 228 G C 1.414 176.231 174.900 -0.138 0.000 1.146 228 G CA 1.083 46.109 45.100 -0.124 0.000 0.769 228 G HN 0.516 nan 8.290 nan 0.000 0.547 229 N N 0.358 118.929 118.700 -0.215 0.000 2.188 229 N HA -0.058 4.684 4.740 0.003 0.000 0.184 229 N C 2.012 177.481 175.510 -0.069 0.000 1.018 229 N CA 1.041 53.995 53.050 -0.161 0.000 0.858 229 N CB -0.246 38.125 38.487 -0.193 0.000 0.989 229 N HN 0.589 nan 8.380 nan 0.000 0.426 230 E N 0.414 120.578 120.200 -0.060 0.000 2.150 230 E HA -0.050 4.302 4.350 0.003 0.000 0.193 230 E C 1.802 178.444 176.600 0.069 0.000 0.985 230 E CA 0.552 56.937 56.400 -0.025 0.000 0.814 230 E CB 0.037 29.662 29.700 -0.126 0.000 0.752 230 E HN 0.309 nan 8.360 nan 0.000 0.466 231 I N 0.548 121.165 120.570 0.078 0.000 2.233 231 I HA -0.255 3.917 4.170 0.003 0.000 0.243 231 I C 2.395 178.570 176.117 0.097 0.000 1.093 231 I CA 0.737 62.118 61.300 0.134 0.000 1.380 231 I CB -0.152 37.929 38.000 0.135 0.000 1.067 231 I HN 0.198 nan 8.210 nan 0.000 0.413 232 L N 0.620 121.870 121.223 0.044 0.000 2.083 232 L HA -0.197 4.145 4.340 0.003 0.000 0.209 232 L C 2.668 179.559 176.870 0.036 0.000 1.083 232 L CA 1.238 56.095 54.840 0.029 0.000 0.752 232 L CB -0.466 41.587 42.059 -0.009 0.000 0.899 232 L HN 0.248 nan 8.230 nan 0.000 0.433 233 A N -0.578 122.261 122.820 0.032 0.000 2.178 233 A HA -0.037 4.284 4.320 0.003 0.000 0.218 233 A C 2.167 179.782 177.584 0.052 0.000 1.157 233 A CA 1.369 53.425 52.037 0.033 0.000 0.689 233 A CB -0.464 18.550 19.000 0.024 0.000 0.787 233 A HN 0.423 nan 8.150 nan 0.000 0.465 234 A N -0.922 121.944 122.820 0.076 0.000 2.275 234 A HA 0.517 4.838 4.320 0.003 0.000 0.212 234 A C 0.687 178.314 177.584 0.072 0.000 1.201 234 A CA -0.120 51.967 52.037 0.083 0.000 0.843 234 A CB -0.106 18.965 19.000 0.118 0.000 0.873 234 A HN 0.403 nan 8.150 nan 0.000 0.492 235 L N 0.680 121.944 121.223 0.067 0.000 2.352 235 L HA 0.353 4.695 4.340 0.003 0.000 0.269 235 L C 0.099 176.999 176.870 0.050 0.000 1.034 235 L CA -1.143 53.737 54.840 0.066 0.000 0.806 235 L CB 1.131 43.235 42.059 0.075 0.000 1.244 235 L HN 0.400 nan 8.230 nan 0.000 0.447 236 N N -0.957 117.774 118.700 0.051 0.000 2.327 236 N HA 0.119 4.861 4.740 0.003 0.000 0.257 236 N C 0.624 176.153 175.510 0.032 0.000 1.281 236 N CA -0.427 52.646 53.050 0.038 0.000 0.942 236 N CB 0.064 38.575 38.487 0.040 0.000 1.199 236 N HN 0.508 nan 8.380 nan 0.000 0.532 237 T N -0.276 114.289 114.554 0.019 0.000 2.684 237 T HA -0.139 4.213 4.350 0.003 0.000 0.267 237 T C 1.097 175.797 174.700 -0.000 0.000 1.036 237 T CA 1.785 63.887 62.100 0.003 0.000 1.148 237 T CB -0.429 68.437 68.868 -0.004 0.000 0.863 237 T HN 0.545 nan 8.240 nan 0.000 0.436 238 E N 1.405 121.620 120.200 0.024 0.000 2.085 238 E HA -0.126 4.225 4.350 0.003 0.000 0.194 238 E C 2.404 179.062 176.600 0.097 0.000 0.994 238 E CA 1.184 57.612 56.400 0.047 0.000 0.801 238 E CB -0.303 29.445 29.700 0.080 0.000 0.743 238 E HN 0.588 nan 8.360 nan 0.000 0.453 239 Q N 0.150 120.017 119.800 0.112 0.000 2.123 239 Q HA -0.079 4.262 4.340 0.003 0.000 0.199 239 Q C 2.162 178.233 176.000 0.119 0.000 0.966 239 Q CA 0.959 56.859 55.803 0.162 0.000 0.845 239 Q CB -0.090 28.724 28.738 0.126 0.000 0.907 239 Q HN 0.364 nan 8.270 nan 0.000 0.439 240 Q N 0.200 120.029 119.800 0.048 0.000 2.297 240 Q HA -0.115 4.227 4.340 0.003 0.000 0.208 240 Q C 1.892 177.865 176.000 -0.046 0.000 0.981 240 Q CA 1.058 56.867 55.803 0.010 0.000 0.876 240 Q CB -0.124 28.611 28.738 -0.005 0.000 0.921 240 Q HN 0.363 nan 8.270 nan 0.000 0.446 241 A N -0.647 122.098 122.820 -0.125 0.000 2.168 241 A HA -0.111 4.211 4.320 0.003 0.000 0.215 241 A C 0.759 178.065 177.584 -0.464 0.000 1.152 241 A CA 0.490 52.321 52.037 -0.343 0.000 0.716 241 A CB -0.390 18.310 19.000 -0.499 0.000 0.794 241 A HN 0.519 nan 8.150 nan 0.000 0.465 242 W N -2.233 119.059 121.300 -0.014 0.000 2.771 242 W HA 0.428 5.090 4.660 0.003 0.000 0.412 242 W C -0.111 176.379 176.519 -0.049 0.000 0.965 242 W CA -0.791 56.541 57.345 -0.022 0.000 2.045 242 W CB 0.777 30.233 29.460 -0.007 0.000 1.176 242 W HN 0.180 nan 8.180 nan 0.000 0.634 243 C N 2.131 121.495 119.300 0.108 0.000 2.432 243 C HA 0.638 5.100 4.460 0.003 0.000 0.334 243 C C -0.372 174.599 174.990 -0.033 0.000 1.155 243 C CA -0.918 58.108 59.018 0.013 0.000 1.335 243 C CB 0.054 27.802 27.740 0.012 0.000 1.964 243 C HN 0.276 nan 8.230 nan 0.000 0.444 244 R N 4.108 124.564 120.500 -0.073 0.000 2.445 244 R HA 0.481 4.823 4.340 0.003 0.000 0.308 244 R C -0.477 175.748 176.300 -0.124 0.000 0.961 244 R CA -0.137 55.916 56.100 -0.077 0.000 0.862 244 R CB 0.672 30.936 30.300 -0.059 0.000 1.144 244 R HN 0.761 nan 8.270 nan 0.000 0.447 245 N N 5.010 123.665 118.700 -0.076 0.000 2.469 245 N HA 0.135 4.876 4.740 0.003 0.000 0.239 245 N C -0.360 175.140 175.510 -0.017 0.000 1.053 245 N CA -0.175 52.827 53.050 -0.079 0.000 0.937 245 N CB 0.650 39.083 38.487 -0.090 0.000 1.163 245 N HN 0.725 nan 8.380 nan 0.000 0.509 246 L N 1.528 122.696 121.223 -0.091 0.000 2.667 246 L HA 0.395 4.737 4.340 0.003 0.000 0.232 246 L C 0.711 177.604 176.870 0.037 0.000 1.138 246 L CA -0.438 54.375 54.840 -0.044 0.000 0.921 246 L CB -0.077 41.864 42.059 -0.195 0.000 1.180 246 L HN 0.464 nan 8.230 nan 0.000 0.487 247 A N 0.400 123.266 122.820 0.076 0.000 2.522 247 A HA 0.406 4.728 4.320 0.003 0.000 0.256 247 A C 1.444 179.127 177.584 0.165 0.000 1.086 247 A CA 0.824 52.934 52.037 0.121 0.000 0.763 247 A CB -0.251 18.809 19.000 0.101 0.000 1.024 247 A HN 0.609 nan 8.150 nan 0.000 0.502 248 G N 1.732 110.587 108.800 0.092 0.000 2.179 248 G HA2 -0.217 3.745 3.960 0.003 0.000 0.260 248 G HA3 -0.217 3.745 3.960 0.003 0.000 0.260 248 G C 0.587 175.511 174.900 0.040 0.000 0.977 248 G CA 0.574 45.699 45.100 0.042 0.000 0.641 248 G HN 0.708 nan 8.290 nan 0.000 0.533 249 E N 0.211 120.460 120.200 0.082 0.000 2.415 249 E HA 0.104 4.456 4.350 0.003 0.000 0.197 249 E C 1.412 178.153 176.600 0.236 0.000 1.007 249 E CA 1.222 57.715 56.400 0.154 0.000 0.890 249 E CB 0.591 30.415 29.700 0.206 0.000 0.891 249 E HN 0.768 nan 8.360 nan 0.000 0.496 250 T N -1.281 113.334 114.554 0.101 0.000 2.932 250 T HA 0.457 4.808 4.350 0.003 0.000 0.289 250 T C 0.179 174.944 174.700 0.109 0.000 1.039 250 T CA -0.944 61.205 62.100 0.082 0.000 1.024 250 T CB 2.596 71.381 68.868 -0.138 0.000 1.090 250 T HN -0.316 nan 8.240 nan 0.000 0.496 251 Q N 0.908 120.790 119.800 0.138 0.000 2.205 251 Q HA 0.430 4.772 4.340 0.003 0.000 0.249 251 Q C 1.537 177.596 176.000 0.099 0.000 0.948 251 Q CA -0.666 55.212 55.803 0.127 0.000 0.895 251 Q CB 1.760 30.580 28.738 0.138 0.000 1.249 251 Q HN 0.763 nan 8.270 nan 0.000 0.458 252 L N 0.895 122.186 121.223 0.113 0.000 2.081 252 L HA -0.272 4.070 4.340 0.003 0.000 0.212 252 L C 1.843 178.747 176.870 0.056 0.000 1.080 252 L CA 1.631 56.526 54.840 0.091 0.000 0.754 252 L CB -0.451 41.692 42.059 0.140 0.000 0.893 252 L HN 0.709 nan 8.230 nan 0.000 0.433 253 D N -0.441 120.002 120.400 0.072 0.000 2.144 253 D HA -0.240 4.402 4.640 0.003 0.000 0.200 253 D C 1.894 178.231 176.300 0.061 0.000 0.978 253 D CA 1.264 55.302 54.000 0.064 0.000 0.833 253 D CB -0.389 40.456 40.800 0.076 0.000 0.961 253 D HN 0.435 nan 8.370 nan 0.000 0.470 254 Q N 0.367 120.217 119.800 0.083 0.000 2.123 254 Q HA 0.065 4.407 4.340 0.003 0.000 0.199 254 Q C 2.427 178.407 176.000 -0.033 0.000 0.966 254 Q CA 1.383 57.238 55.803 0.086 0.000 0.845 254 Q CB -0.173 28.675 28.738 0.183 0.000 0.907 254 Q HN 0.421 nan 8.270 nan 0.000 0.439 255 A N 0.476 123.252 122.820 -0.073 0.000 1.902 255 A HA -0.144 4.178 4.320 0.003 0.000 0.217 255 A C 2.340 179.766 177.584 -0.263 0.000 1.181 255 A CA 1.281 53.194 52.037 -0.207 0.000 0.623 255 A CB -0.757 18.149 19.000 -0.157 0.000 0.818 255 A HN 0.205 nan 8.150 nan 0.000 0.443 256 V N 0.260 120.099 119.914 -0.126 0.000 2.287 256 V HA -0.303 3.819 4.120 0.003 0.000 0.248 256 V C 2.442 178.487 176.094 -0.081 0.000 1.053 256 V CA 2.213 64.455 62.300 -0.096 0.000 1.027 256 V CB -0.688 31.121 31.823 -0.024 0.000 0.646 256 V HN 0.586 nan 8.190 nan 0.000 0.447 257 I N -0.606 119.944 120.570 -0.033 0.000 2.179 257 I HA -0.271 3.900 4.170 0.003 0.000 0.242 257 I C 2.326 178.442 176.117 -0.002 0.000 1.088 257 I CA 1.661 62.966 61.300 0.009 0.000 1.357 257 I CB -0.359 37.678 38.000 0.062 0.000 1.051 257 I HN 0.243 nan 8.210 nan 0.000 0.409 258 L N 0.221 121.428 121.223 -0.028 0.000 2.083 258 L HA -0.214 4.128 4.340 0.003 0.000 0.209 258 L C 2.524 179.396 176.870 0.003 0.000 1.083 258 L CA 1.404 56.269 54.840 0.042 0.000 0.752 258 L CB -0.441 41.714 42.059 0.159 0.000 0.899 258 L HN 0.233 nan 8.230 nan 0.000 0.433 259 I N -0.057 120.349 120.570 -0.273 0.000 2.226 259 I HA -0.290 3.882 4.170 0.003 0.000 0.245 259 I C 2.770 178.853 176.117 -0.056 0.000 1.100 259 I CA 1.168 62.313 61.300 -0.259 0.000 1.374 259 I CB -0.404 37.361 38.000 -0.391 0.000 1.057 259 I HN 0.207 nan 8.210 nan 0.000 0.413 260 A N 0.590 123.385 122.820 -0.042 0.000 1.972 260 A HA -0.127 4.195 4.320 0.003 0.000 0.219 260 A C 2.404 180.009 177.584 0.036 0.000 1.169 260 A CA 1.736 53.775 52.037 0.004 0.000 0.635 260 A CB -0.640 18.366 19.000 0.010 0.000 0.810 260 A HN 0.446 nan 8.150 nan 0.000 0.446 261 A N -1.566 121.286 122.820 0.053 0.000 2.167 261 A HA 0.195 4.517 4.320 0.003 0.000 0.214 261 A C 0.987 178.626 177.584 0.092 0.000 1.151 261 A CA 0.420 52.503 52.037 0.076 0.000 0.735 261 A CB -0.808 18.245 19.000 0.089 0.000 0.802 261 A HN 0.493 nan 8.150 nan 0.000 0.467 262 C N 0.742 120.103 119.300 0.102 0.000 2.539 262 C HA 0.274 4.736 4.460 0.003 0.000 0.392 262 C C 1.686 176.729 174.990 0.089 0.000 1.269 262 C CA -0.703 58.384 59.018 0.114 0.000 2.250 262 C CB 0.753 28.584 27.740 0.151 0.000 2.584 262 C HN 0.466 nan 8.230 nan 0.000 0.589 263 K N 1.151 121.607 120.400 0.093 0.000 2.217 263 K HA 0.128 4.450 4.320 0.003 0.000 0.202 263 K C 0.625 177.254 176.600 0.047 0.000 1.051 263 K CA 0.847 57.183 56.287 0.083 0.000 0.952 263 K CB -0.148 32.433 32.500 0.134 0.000 0.736 263 K HN 0.820 nan 8.250 nan 0.000 0.453 264 A N 0.405 123.248 122.820 0.038 0.000 2.601 264 A HA 0.614 4.936 4.320 0.003 0.000 0.291 264 A C -1.502 176.129 177.584 0.078 0.000 1.075 264 A CA -0.763 51.293 52.037 0.032 0.000 0.671 264 A CB 1.193 20.185 19.000 -0.013 0.000 1.277 264 A HN -0.035 nan 8.150 nan 0.000 0.417 265 I N 0.652 121.272 120.570 0.083 0.000 2.647 265 I HA 0.582 4.754 4.170 0.003 0.000 0.295 265 I C -0.795 175.391 176.117 0.114 0.000 1.078 265 I CA -0.753 60.630 61.300 0.139 0.000 1.048 265 I CB 1.623 39.681 38.000 0.096 0.000 1.239 265 I HN 0.369 nan 8.210 nan 0.000 0.421 266 V N 4.002 124.030 119.914 0.189 0.000 2.487 266 V HA 0.742 4.863 4.120 0.003 0.000 0.298 266 V C -0.062 176.095 176.094 0.106 0.000 1.028 266 V CA -0.309 62.027 62.300 0.060 0.000 0.860 266 V CB 2.030 33.826 31.823 -0.046 0.000 0.991 266 V HN 0.935 nan 8.190 nan 0.000 0.427 267 T N 3.443 118.004 114.554 0.012 0.000 2.821 267 T HA 0.438 4.790 4.350 0.003 0.000 0.306 267 T C -0.995 173.668 174.700 -0.061 0.000 1.313 267 T CA -0.634 61.488 62.100 0.036 0.000 1.012 267 T CB 1.841 70.706 68.868 -0.007 0.000 1.298 267 T HN 0.608 nan 8.240 nan 0.000 0.502 268 N N 1.482 120.162 118.700 -0.033 0.000 2.476 268 N HA 0.255 4.997 4.740 0.003 0.000 0.287 268 N C -0.800 174.526 175.510 -0.307 0.000 1.262 268 N CA -0.487 52.471 53.050 -0.153 0.000 0.980 268 N CB 0.381 38.856 38.487 -0.019 0.000 1.163 268 N HN 0.721 nan 8.380 nan 0.000 0.592 269 D N 0.261 120.364 120.400 -0.495 0.000 2.367 269 D HA 0.144 4.786 4.640 0.003 0.000 0.255 269 D C -0.590 175.552 176.300 -0.263 0.000 1.300 269 D CA 0.063 53.726 54.000 -0.562 0.000 0.959 269 D CB -0.324 40.017 40.800 -0.763 0.000 1.064 269 D HN 0.480 nan 8.370 nan 0.000 0.509 270 S N 0.778 116.371 115.700 -0.179 0.000 2.705 270 S HA 0.625 5.097 4.470 0.003 0.000 0.280 270 S C 1.310 175.933 174.600 0.038 0.000 1.174 270 S CA -0.436 57.746 58.200 -0.029 0.000 0.823 270 S CB 1.029 64.236 63.200 0.012 0.000 1.162 270 S HN 0.202 nan 8.310 nan 0.000 0.487 271 G N 0.223 109.119 108.800 0.160 0.000 2.422 271 G HA2 0.080 4.042 3.960 0.003 0.000 0.218 271 G HA3 0.080 4.042 3.960 0.003 0.000 0.218 271 G C 0.686 175.678 174.900 0.154 0.000 1.146 271 G CA 0.522 45.770 45.100 0.247 0.000 0.769 271 G HN 0.611 nan 8.290 nan 0.000 0.547 275 V N 2.103 122.058 119.914 0.068 0.000 2.307 275 V HA -0.157 3.964 4.120 0.003 0.000 0.245 275 V C 2.791 178.879 176.094 -0.010 0.000 1.045 275 V CA 2.230 64.547 62.300 0.028 0.000 1.024 275 V CB -0.878 30.945 31.823 0.000 0.000 0.651 275 V HN 0.476 nan 8.190 nan 0.000 0.449 276 A N 0.048 122.846 122.820 -0.037 0.000 1.908 276 A HA -0.150 4.172 4.320 0.003 0.000 0.218 276 A C 2.421 179.996 177.584 -0.015 0.000 1.181 276 A CA 2.194 54.209 52.037 -0.036 0.000 0.627 276 A CB -0.810 18.167 19.000 -0.038 0.000 0.818 276 A HN 0.582 nan 8.150 nan 0.000 0.445 277 A N -0.191 122.615 122.820 -0.022 0.000 1.902 277 A HA 0.152 4.474 4.320 0.003 0.000 0.217 277 A C 2.478 180.073 177.584 0.019 0.000 1.181 277 A CA 2.067 54.097 52.037 -0.011 0.000 0.623 277 A CB -0.962 18.011 19.000 -0.046 0.000 0.818 277 A HN 1.098 nan 8.150 nan 0.000 0.443 278 A N -0.608 122.227 122.820 0.026 0.000 2.015 278 A HA 0.065 4.387 4.320 0.003 0.000 0.219 278 A C 1.971 179.581 177.584 0.042 0.000 1.163 278 A CA 1.291 53.355 52.037 0.045 0.000 0.646 278 A CB -0.463 18.564 19.000 0.045 0.000 0.806 278 A HN 0.463 nan 8.150 nan 0.000 0.448 279 L N -1.303 119.935 121.223 0.026 0.000 2.554 279 L HA 0.026 4.368 4.340 0.003 0.000 0.226 279 L C 0.884 177.772 176.870 0.028 0.000 1.137 279 L CA 0.454 55.307 54.840 0.022 0.000 0.863 279 L CB -0.355 41.706 42.059 0.004 0.000 0.985 279 L HN 0.545 nan 8.230 nan 0.000 0.451 280 N N 0.770 119.491 118.700 0.035 0.000 2.754 280 N HA -0.180 4.562 4.740 0.003 0.000 0.248 280 N C -0.373 175.159 175.510 0.037 0.000 1.093 280 N CA 0.406 53.481 53.050 0.041 0.000 0.699 280 N CB -0.419 38.091 38.487 0.039 0.000 1.016 280 N HN 0.103 nan 8.380 nan 0.000 0.552 281 R N 0.127 120.645 120.500 0.029 0.000 2.404 281 R HA 0.443 4.785 4.340 0.003 0.000 0.291 281 R C -2.249 174.068 176.300 0.029 0.000 1.025 281 R CA -1.678 54.440 56.100 0.029 0.000 0.991 281 R CB 0.287 30.601 30.300 0.023 0.000 1.053 281 R HN 0.153 nan 8.270 nan 0.000 0.479 282 P HA 0.087 nan 4.420 nan 0.000 0.265 282 P C -0.780 176.529 177.300 0.016 0.000 1.193 282 P CA 0.157 63.272 63.100 0.025 0.000 0.765 282 P CB 0.521 32.234 31.700 0.022 0.000 0.823 283 L N 3.064 124.290 121.223 0.005 0.000 2.466 283 L HA 0.604 4.946 4.340 0.003 0.000 0.258 283 L C -1.662 175.189 176.870 -0.030 0.000 0.973 283 L CA -0.838 53.997 54.840 -0.007 0.000 0.826 283 L CB 2.181 44.233 42.059 -0.012 0.000 1.372 283 L HN -0.005 nan 8.230 nan 0.000 0.409 284 V N 3.717 123.599 119.914 -0.054 0.000 2.378 284 V HA 0.784 4.906 4.120 0.003 0.000 0.288 284 V C 0.106 176.127 176.094 -0.121 0.000 1.016 284 V CA -0.204 62.037 62.300 -0.097 0.000 0.840 284 V CB 1.359 33.095 31.823 -0.146 0.000 0.994 284 V HN 0.859 nan 8.190 nan 0.000 0.431 285 A N 6.669 129.437 122.820 -0.086 0.000 2.271 285 A HA 0.820 5.142 4.320 0.003 0.000 0.317 285 A C -0.579 176.961 177.584 -0.073 0.000 1.245 285 A CA -0.476 51.514 52.037 -0.078 0.000 0.857 285 A CB 0.429 19.461 19.000 0.052 0.000 1.175 285 A HN 0.827 nan 8.150 nan 0.000 0.512 286 L N 3.071 124.144 121.223 -0.249 0.000 2.257 286 L HA 0.423 4.765 4.340 0.003 0.000 0.290 286 L C -1.073 175.644 176.870 -0.255 0.000 1.044 286 L CA -0.394 54.276 54.840 -0.283 0.000 0.810 286 L CB 0.298 42.013 42.059 -0.574 0.000 1.193 286 L HN 0.656 nan 8.230 nan 0.000 0.425 287 Y N 1.250 121.453 120.300 -0.163 0.000 2.446 287 Y HA 0.662 5.214 4.550 0.003 0.000 0.338 287 Y C 0.744 176.590 175.900 -0.090 0.000 1.055 287 Y CA -0.338 57.693 58.100 -0.116 0.000 1.101 287 Y CB 2.231 40.622 38.460 -0.115 0.000 1.221 287 Y HN 0.600 nan 8.280 nan 0.000 0.460 288 G N 1.198 110.029 108.800 0.052 0.000 2.665 288 G HA2 0.118 4.080 3.960 0.003 0.000 0.204 288 G HA3 0.118 4.080 3.960 0.003 0.000 0.204 288 G C -1.647 173.169 174.900 -0.140 0.000 1.883 288 G CA -0.326 44.763 45.100 -0.019 0.000 0.734 288 G HN 0.428 nan 8.290 nan 0.000 0.811 289 P HA 0.040 nan 4.420 nan 0.000 0.221 289 P C 0.953 178.181 177.300 -0.121 0.000 1.150 289 P CA 1.338 64.226 63.100 -0.354 0.000 0.800 289 P CB 0.098 31.541 31.700 -0.428 0.000 0.787 290 S N -0.304 115.371 115.700 -0.042 0.000 2.687 290 S HA 0.528 5.000 4.470 0.003 0.000 0.283 290 S C 0.222 174.895 174.600 0.122 0.000 1.170 290 S CA -0.447 57.764 58.200 0.018 0.000 1.008 290 S CB 1.249 64.438 63.200 -0.019 0.000 1.026 290 S HN 0.240 nan 8.310 nan 0.000 0.541 291 S N -0.118 115.621 115.700 0.065 0.000 2.638 291 S HA 0.648 5.120 4.470 0.003 0.000 0.302 291 S C -2.610 171.927 174.600 -0.106 0.000 1.096 291 S CA -1.468 56.691 58.200 -0.068 0.000 0.953 291 S CB 1.584 64.725 63.200 -0.098 0.000 1.107 291 S HN 0.650 nan 8.310 nan 0.000 0.503 292 P HA 0.260 nan 4.420 nan 0.000 0.256 292 P C -0.237 176.988 177.300 -0.124 0.000 1.384 292 P CA 0.030 62.952 63.100 -0.297 0.000 0.879 292 P CB -0.028 31.294 31.700 -0.630 0.000 1.403 293 D N -0.455 119.900 120.400 -0.075 0.000 2.182 293 D HA -0.150 4.491 4.640 0.003 0.000 0.201 293 D C 1.258 177.608 176.300 0.084 0.000 0.986 293 D CA 1.127 55.119 54.000 -0.014 0.000 0.847 293 D CB -0.465 40.327 40.800 -0.013 0.000 0.942 293 D HN 0.195 nan 8.370 nan 0.000 0.467 294 F N 0.553 120.451 119.950 -0.087 0.000 2.343 294 F HA 0.093 4.622 4.527 0.003 0.000 0.286 294 F C 0.850 176.593 175.800 -0.095 0.000 1.057 294 F CA 0.843 58.788 58.000 -0.092 0.000 1.365 294 F CB 0.138 39.077 39.000 -0.101 0.000 1.114 294 F HN -0.163 nan 8.300 nan 0.000 0.545 295 T N 0.863 115.321 114.554 -0.159 0.000 3.466 295 T HA 0.425 4.777 4.350 0.003 0.000 0.297 295 T C -2.735 171.986 174.700 0.035 0.000 1.640 295 T CA -1.830 60.135 62.100 -0.226 0.000 1.631 295 T CB 0.320 69.035 68.868 -0.256 0.000 0.928 295 T HN -0.033 nan 8.240 nan 0.000 0.688 296 P HA 0.325 nan 4.420 nan 0.000 0.274 296 P C -2.674 174.606 177.300 -0.034 0.000 1.237 296 P CA -1.623 61.456 63.100 -0.034 0.000 0.793 296 P CB 0.184 31.823 31.700 -0.102 0.000 0.977 297 P HA 0.167 nan 4.420 nan 0.000 0.276 297 P C -0.287 176.898 177.300 -0.192 0.000 1.264 297 P CA 0.215 63.246 63.100 -0.115 0.000 0.769 297 P CB 0.350 31.989 31.700 -0.102 0.000 0.840 298 L N 2.920 123.946 121.223 -0.327 0.000 2.387 298 L HA 0.348 4.690 4.340 0.003 0.000 0.267 298 L C 0.766 177.414 176.870 -0.369 0.000 1.197 298 L CA 0.200 54.569 54.840 -0.785 0.000 1.070 298 L CB -0.174 41.071 42.059 -1.357 0.000 1.349 298 L HN 0.421 nan 8.230 nan 0.000 0.422 299 S N -0.335 115.350 115.700 -0.026 0.000 2.556 299 S HA 0.263 4.735 4.470 0.003 0.000 0.280 299 S C 0.344 175.136 174.600 0.321 0.000 1.141 299 S CA -0.655 57.664 58.200 0.198 0.000 0.883 299 S CB 0.873 64.123 63.200 0.083 0.000 1.103 299 S HN 0.649 nan 8.310 nan 0.000 0.453 300 H N 2.223 121.415 119.070 0.204 0.000 2.547 300 H HA 0.176 4.733 4.556 0.003 0.000 0.272 300 H C 0.967 176.338 175.328 0.071 0.000 0.989 300 H CA 0.436 56.562 56.048 0.131 0.000 1.214 300 H CB 0.360 30.184 29.762 0.103 0.000 1.389 300 H HN 0.380 nan 8.280 nan 0.000 0.577 301 K N 0.694 121.201 120.400 0.179 0.000 2.387 301 K HA 0.257 4.579 4.320 0.003 0.000 0.198 301 K C 0.146 176.781 176.600 0.058 0.000 1.022 301 K CA -0.281 56.065 56.287 0.098 0.000 1.128 301 K CB 1.059 33.606 32.500 0.078 0.000 0.853 301 K HN 0.068 nan 8.250 nan 0.000 0.523 302 A N 1.559 124.414 122.820 0.060 0.000 2.303 302 A HA 0.586 4.908 4.320 0.003 0.000 0.317 302 A C -0.330 177.257 177.584 0.005 0.000 1.149 302 A CA -0.642 51.407 52.037 0.020 0.000 0.822 302 A CB 0.726 19.730 19.000 0.007 0.000 1.131 302 A HN 0.044 nan 8.150 nan 0.000 0.493 303 R N 0.765 121.254 120.500 -0.017 0.000 2.628 303 R HA 0.568 4.910 4.340 0.003 0.000 0.288 303 R C -1.623 174.653 176.300 -0.040 0.000 0.980 303 R CA -0.671 55.409 56.100 -0.033 0.000 0.891 303 R CB 1.700 31.975 30.300 -0.041 0.000 1.188 303 R HN 0.445 nan 8.270 nan 0.000 0.450 304 V N 4.542 124.425 119.914 -0.053 0.000 2.459 304 V HA 0.546 4.668 4.120 0.003 0.000 0.295 304 V C 0.174 176.227 176.094 -0.067 0.000 1.029 304 V CA -0.667 61.605 62.300 -0.046 0.000 0.874 304 V CB 2.013 33.752 31.823 -0.140 0.000 0.985 304 V HN 0.543 nan 8.190 nan 0.000 0.438 305 I N 5.520 126.064 120.570 -0.044 0.000 2.389 305 I HA 0.640 4.812 4.170 0.003 0.000 0.288 305 I C -0.154 175.941 176.117 -0.036 0.000 0.999 305 I CA -0.491 60.763 61.300 -0.077 0.000 1.129 305 I CB 1.547 39.461 38.000 -0.143 0.000 1.288 305 I HN 0.519 nan 8.210 nan 0.000 0.444 306 R N 5.946 126.418 120.500 -0.047 0.000 2.535 306 R HA 0.446 4.788 4.340 0.003 0.000 0.274 306 R C -0.499 175.785 176.300 -0.028 0.000 1.090 306 R CA -0.542 55.546 56.100 -0.021 0.000 0.930 306 R CB 1.780 32.052 30.300 -0.046 0.000 1.223 306 R HN 0.683 nan 8.270 nan 0.000 0.441 307 L N 4.708 125.928 121.223 -0.005 0.000 2.477 307 L HA 0.259 4.601 4.340 0.003 0.000 0.220 307 L C 0.998 177.871 176.870 0.005 0.000 1.106 307 L CA 0.371 55.212 54.840 0.001 0.000 0.851 307 L CB 0.046 42.117 42.059 0.020 0.000 0.994 307 L HN 0.516 nan 8.230 nan 0.000 0.462 308 I N -4.152 116.422 120.570 0.007 0.000 3.217 308 I HA 0.589 4.760 4.170 0.003 0.000 0.308 308 I C -0.310 175.798 176.117 -0.016 0.000 1.091 308 I CA -0.573 60.731 61.300 0.007 0.000 1.013 308 I CB 1.883 39.901 38.000 0.029 0.000 1.250 308 I HN -0.314 nan 8.210 nan 0.000 0.496 309 T N 0.494 115.040 114.554 -0.014 0.000 2.926 309 T HA 0.817 5.169 4.350 0.003 0.000 0.289 309 T C -0.116 174.570 174.700 -0.024 0.000 1.054 309 T CA 0.064 62.148 62.100 -0.027 0.000 1.015 309 T CB 1.494 70.347 68.868 -0.024 0.000 1.167 309 T HN 1.413 nan 8.240 nan 0.000 0.526 322 G N 0.224 108.986 108.800 -0.064 0.000 2.667 322 G HA2 0.517 4.479 3.960 0.003 0.000 0.310 322 G HA3 0.517 4.479 3.960 0.003 0.000 0.310 322 G C -0.763 174.106 174.900 -0.053 0.000 1.259 322 G CA -0.497 44.531 45.100 -0.120 0.000 1.019 322 G HN -0.126 nan 8.290 nan 0.000 0.496 323 Y N -0.320 120.020 120.300 0.066 0.000 2.357 323 Y HA 0.233 4.785 4.550 0.003 0.000 0.340 323 Y C 1.029 176.982 175.900 0.088 0.000 1.260 323 Y CA -0.155 57.992 58.100 0.078 0.000 1.425 323 Y CB 0.533 39.017 38.460 0.040 0.000 1.326 323 Y HN 0.365 nan 8.280 nan 0.000 0.580 324 H N 1.713 120.922 119.070 0.232 0.000 2.463 324 H HA 0.088 4.646 4.556 0.003 0.000 0.332 324 H C 0.620 176.021 175.328 0.122 0.000 1.127 324 H CA -0.463 55.670 56.048 0.142 0.000 1.238 324 H CB 1.771 31.603 29.762 0.116 0.000 1.478 324 H HN 0.741 nan 8.280 nan 0.000 0.499 325 Q N 2.398 122.145 119.800 -0.088 0.000 2.135 325 Q HA -0.174 4.168 4.340 0.003 0.000 0.204 325 Q C 2.024 178.136 176.000 0.186 0.000 0.981 325 Q CA 2.215 58.044 55.803 0.043 0.000 0.856 325 Q CB -0.100 28.613 28.738 -0.042 0.000 0.902 325 Q HN 0.740 nan 8.270 nan 0.000 0.425 326 S N -1.089 114.846 115.700 0.390 0.000 2.419 326 S HA -0.132 4.340 4.470 0.003 0.000 0.233 326 S C 1.826 176.545 174.600 0.198 0.000 1.016 326 S CA 1.175 59.536 58.200 0.269 0.000 0.974 326 S CB -0.320 63.020 63.200 0.234 0.000 0.786 326 S HN 0.442 nan 8.310 nan 0.000 0.492 327 L N 0.100 121.462 121.223 0.232 0.000 2.253 327 L HA 0.303 4.644 4.340 0.003 0.000 0.205 327 L C 2.416 179.448 176.870 0.271 0.000 1.078 327 L CA 0.462 55.448 54.840 0.244 0.000 0.805 327 L CB -0.264 41.938 42.059 0.238 0.000 0.963 327 L HN 0.265 nan 8.230 nan 0.000 0.459 328 I N 0.116 120.778 120.570 0.154 0.000 2.286 328 I HA -0.293 3.879 4.170 0.003 0.000 0.248 328 I C 1.545 177.810 176.117 0.247 0.000 1.115 328 I CA 1.137 62.504 61.300 0.113 0.000 1.392 328 I CB -0.251 37.787 38.000 0.064 0.000 1.065 328 I HN 0.251 nan 8.210 nan 0.000 0.418 329 D N 0.801 121.307 120.400 0.177 0.000 2.348 329 D HA 0.079 4.720 4.640 0.003 0.000 0.216 329 D C 0.750 177.118 176.300 0.113 0.000 0.970 329 D CA 0.719 54.798 54.000 0.131 0.000 0.889 329 D CB -0.007 40.849 40.800 0.095 0.000 0.912 329 D HN 0.279 nan 8.370 nan 0.000 0.524 330 I N 1.997 122.674 120.570 0.178 0.000 2.308 330 I HA 0.012 4.184 4.170 0.003 0.000 0.293 330 I C 0.833 177.026 176.117 0.126 0.000 1.078 330 I CA -0.301 61.083 61.300 0.139 0.000 1.292 330 I CB 0.652 38.713 38.000 0.102 0.000 1.423 330 I HN -0.134 nan 8.210 nan 0.000 0.493 331 T N 3.556 118.097 114.554 -0.022 0.000 2.899 331 T HA 0.228 4.580 4.350 0.003 0.000 0.295 331 T C -1.824 172.861 174.700 -0.025 0.000 1.033 331 T CA -1.627 60.382 62.100 -0.152 0.000 1.084 331 T CB 1.413 70.225 68.868 -0.094 0.000 0.979 331 T HN 0.276 nan 8.240 nan 0.000 0.532 332 P HA -0.098 nan 4.420 nan 0.000 0.218 332 P C 1.659 178.984 177.300 0.042 0.000 1.148 332 P CA 0.732 63.891 63.100 0.099 0.000 0.822 332 P CB 0.103 31.788 31.700 -0.026 0.000 0.784 333 Q N 0.004 119.800 119.800 -0.007 0.000 2.119 333 Q HA -0.151 4.191 4.340 0.003 0.000 0.201 333 Q C 2.308 178.295 176.000 -0.022 0.000 0.972 333 Q CA 1.578 57.376 55.803 -0.008 0.000 0.847 333 Q CB -0.688 28.043 28.738 -0.013 0.000 0.903 333 Q HN 0.039 nan 8.270 nan 0.000 0.433 334 R N -0.811 119.667 120.500 -0.036 0.000 2.073 334 R HA -0.101 4.241 4.340 0.003 0.000 0.234 334 R C 1.946 178.194 176.300 -0.088 0.000 1.134 334 R CA 1.648 57.714 56.100 -0.057 0.000 0.952 334 R CB -0.261 30.001 30.300 -0.063 0.000 0.850 334 R HN 0.245 nan 8.270 nan 0.000 0.433 335 V N 1.551 121.391 119.914 -0.123 0.000 2.343 335 V HA -0.235 3.887 4.120 0.003 0.000 0.247 335 V C 2.335 178.360 176.094 -0.115 0.000 1.051 335 V CA 1.532 63.712 62.300 -0.201 0.000 1.036 335 V CB -0.568 31.020 31.823 -0.391 0.000 0.654 335 V HN 0.353 nan 8.190 nan 0.000 0.451 336 L N 0.360 121.553 121.223 -0.050 0.000 2.042 336 L HA -0.186 4.156 4.340 0.003 0.000 0.210 336 L C 2.347 179.202 176.870 -0.025 0.000 1.076 336 L CA 1.987 56.817 54.840 -0.017 0.000 0.749 336 L CB -0.708 41.361 42.059 0.018 0.000 0.893 336 L HN 0.370 nan 8.230 nan 0.000 0.432 337 E N -0.825 119.358 120.200 -0.029 0.000 2.077 337 E HA -0.279 4.073 4.350 0.003 0.000 0.193 337 E C 2.044 178.623 176.600 -0.034 0.000 0.989 337 E CA 1.261 57.646 56.400 -0.025 0.000 0.800 337 E CB -0.027 29.657 29.700 -0.025 0.000 0.746 337 E HN 0.531 nan 8.360 nan 0.000 0.452 338 E N 0.716 120.883 120.200 -0.054 0.000 2.106 338 E HA -0.170 4.182 4.350 0.003 0.000 0.192 338 E C 1.865 178.433 176.600 -0.053 0.000 0.984 338 E CA 0.546 56.911 56.400 -0.059 0.000 0.806 338 E CB -0.094 29.555 29.700 -0.086 0.000 0.750 338 E HN 0.099 nan 8.360 nan 0.000 0.458 339 L N 0.912 122.099 121.223 -0.061 0.000 2.005 339 L HA -0.112 4.230 4.340 0.003 0.000 0.207 339 L C 1.695 178.537 176.870 -0.047 0.000 1.072 339 L CA 1.748 56.553 54.840 -0.059 0.000 0.744 339 L CB -0.725 41.294 42.059 -0.065 0.000 0.895 339 L HN 0.151 nan 8.230 nan 0.000 0.433 340 N N -0.057 118.624 118.700 -0.032 0.000 2.205 340 N HA -0.163 4.579 4.740 0.003 0.000 0.186 340 N C 1.761 177.275 175.510 0.006 0.000 1.015 340 N CA 1.387 54.435 53.050 -0.004 0.000 0.862 340 N CB -0.333 38.164 38.487 0.018 0.000 0.986 340 N HN 0.519 nan 8.380 nan 0.000 0.429 341 A N 1.188 124.005 122.820 -0.005 0.000 1.873 341 A HA -0.030 4.292 4.320 0.003 0.000 0.215 341 A C 2.375 179.961 177.584 0.003 0.000 1.186 341 A CA 0.845 52.882 52.037 -0.001 0.000 0.616 341 A CB -0.678 18.316 19.000 -0.009 0.000 0.823 341 A HN 0.200 nan 8.150 nan 0.000 0.442 342 L N -0.695 120.525 121.223 -0.004 0.000 2.141 342 L HA -0.115 4.227 4.340 0.003 0.000 0.209 342 L C 2.464 179.342 176.870 0.014 0.000 1.094 342 L CA 0.677 55.519 54.840 0.003 0.000 0.763 342 L CB -0.449 41.607 42.059 -0.005 0.000 0.908 342 L HN 0.356 nan 8.230 nan 0.000 0.437 343 L N -0.734 120.495 121.223 0.010 0.000 2.093 343 L HA -0.216 4.126 4.340 0.003 0.000 0.208 343 L C 2.501 179.404 176.870 0.056 0.000 1.085 343 L CA 0.703 55.563 54.840 0.034 0.000 0.755 343 L CB -0.315 41.762 42.059 0.029 0.000 0.904 343 L HN 0.250 nan 8.230 nan 0.000 0.435 344 L N -0.305 120.944 121.223 0.044 0.000 2.027 344 L HA -0.243 4.099 4.340 0.003 0.000 0.206 344 L C 2.609 179.499 176.870 0.034 0.000 1.074 344 L CA 1.715 56.580 54.840 0.041 0.000 0.745 344 L CB -0.632 41.446 42.059 0.031 0.000 0.898 344 L HN 0.269 nan 8.230 nan 0.000 0.433 345 Q N -0.358 119.458 119.800 0.028 0.000 2.112 345 Q HA -0.327 4.015 4.340 0.003 0.000 0.206 345 Q C 2.204 178.223 176.000 0.031 0.000 0.987 345 Q CA 2.387 58.206 55.803 0.026 0.000 0.858 345 Q CB -0.260 28.492 28.738 0.023 0.000 0.905 345 Q HN 0.753 nan 8.270 nan 0.000 0.420 346 E N -0.093 120.128 120.200 0.036 0.000 2.110 346 E HA -0.215 4.136 4.350 0.003 0.000 0.193 346 E C 1.667 178.291 176.600 0.040 0.000 0.988 346 E CA 1.367 57.792 56.400 0.040 0.000 0.804 346 E CB 0.075 29.803 29.700 0.046 0.000 0.745 346 E HN 0.474 nan 8.360 nan 0.000 0.458 347 E N 0.744 120.970 120.200 0.043 0.000 2.072 347 E HA -0.052 4.300 4.350 0.003 0.000 0.191 347 E C 1.056 177.673 176.600 0.029 0.000 0.985 347 E CA 0.445 56.868 56.400 0.038 0.000 0.801 347 E CB -0.138 29.587 29.700 0.041 0.000 0.750 347 E HN 0.286 nan 8.360 nan 0.000 0.452 348 A N 0.000 122.836 122.820 0.027 0.000 2.254 348 A HA 0.000 4.322 4.320 0.003 0.000 0.244 348 A CA 0.000 52.050 52.037 0.021 0.000 0.836 348 A CB 0.000 19.012 19.000 0.019 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486