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 3gza_1_A DATA FIRST_RESID 23 DATA SEQUENCE ELPVPKPHQL KWHEAEXGAV FHYDLHVFDG IRYGQGNNRI NPIEDYNIFN DATA SEQUENCE PTELNTDQWV QAAKAAGCKF AVLTATHETG FGLWQSDVNP YCLKAVKWRD DATA SEQUENCE GKGDIVRDFV NSCRKYGLQP GIYIGIRWNS LLGIHNFKAE GEGAFARNRQ DATA SEQUENCE AWYKRLCEKX VTELCTRYGD LYXIWFDGGA DDPRADGPDV EPIVNKYQPN DATA SEQUENCE CLFYHNIDRA DFRWGGSETG TVEYPCWSTF PVPCSHHKRI ESSIDQLELL DATA SEQUENCE KHGDKNGRYW VPAXADTPLR GANGRHEWFW EPDDENNIYP LNTLXDKYEK DATA SEQUENCE SVGRNATLIL GLTPDPTGLI PAGDAQRLKE XGDEINRRFS SPIARISGQK DATA SEQUENCE KSLTLKLGKE QSVNYCIIQE NIKNGERIRQ YQIEAKVNGK WQTVCKGESV DATA SEQUENCE GHKRIEKFEP VEATALRLTV SESIALPDII NFSAYSVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.591 176.600 -0.016 0.000 1.382 23 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 23 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 24 L N 2.118 123.338 121.223 -0.006 0.000 2.461 24 L HA 0.482 4.822 4.340 0.000 0.000 0.272 24 L C -1.909 174.977 176.870 0.027 0.000 1.197 24 L CA -1.196 53.654 54.840 0.016 0.000 0.836 24 L CB 0.221 42.298 42.059 0.031 0.000 1.105 24 L HN 0.553 nan 8.230 nan 0.000 0.477 25 P HA 0.278 nan 4.420 nan 0.000 0.268 25 P C -1.133 176.231 177.300 0.107 0.000 1.205 25 P CA -0.227 62.959 63.100 0.143 0.000 0.771 25 P CB 0.824 32.686 31.700 0.269 0.000 0.858 26 V N -0.060 119.781 119.914 -0.121 0.000 3.159 26 V HA 0.713 4.833 4.120 0.000 0.000 0.308 26 V C -2.836 172.717 176.094 -0.902 0.000 1.190 26 V CA -3.070 58.861 62.300 -0.615 0.000 1.037 26 V CB 1.682 33.294 31.823 -0.352 0.000 1.060 26 V HN 0.242 nan 8.190 nan 0.000 0.437 27 P HA 0.272 nan 4.420 nan 0.000 0.269 27 P C -0.635 176.447 177.300 -0.362 0.000 1.215 27 P CA -0.089 62.420 63.100 -0.985 0.000 0.780 27 P CB 0.341 31.658 31.700 -0.638 0.000 0.898 28 K N 3.245 123.542 120.400 -0.172 0.000 2.219 28 K HA 0.102 4.422 4.320 0.000 0.000 0.258 28 K C -1.540 175.025 176.600 -0.059 0.000 1.008 28 K CA -1.275 54.977 56.287 -0.058 0.000 0.928 28 K CB -0.431 32.103 32.500 0.056 0.000 0.983 28 K HN 0.269 nan 8.250 nan 0.000 0.484 29 P HA -0.230 nan 4.420 nan 0.000 0.217 29 P C 0.829 178.172 177.300 0.071 0.000 1.151 29 P CA 1.435 64.558 63.100 0.038 0.000 0.849 29 P CB -0.048 31.691 31.700 0.064 0.000 0.787 30 H N -1.039 118.048 119.070 0.028 0.000 2.555 30 H HA 0.098 4.655 4.556 0.000 0.000 0.269 30 H C 1.254 176.609 175.328 0.045 0.000 0.988 30 H CA 0.733 56.800 56.048 0.031 0.000 1.178 30 H CB -0.539 29.234 29.762 0.020 0.000 1.373 30 H HN 0.248 nan 8.280 nan 0.000 0.588 31 Q N 0.471 120.069 119.800 -0.337 0.000 2.424 31 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 31 Q C 2.332 178.411 176.000 0.131 0.000 0.933 31 Q CA -0.014 55.703 55.803 -0.144 0.000 0.929 31 Q CB 0.467 29.166 28.738 -0.065 0.000 1.037 31 Q HN 0.435 nan 8.270 nan 0.000 0.511 32 L N 1.271 122.553 121.223 0.100 0.000 2.083 32 L HA -0.224 4.116 4.340 0.000 0.000 0.209 32 L C 2.409 179.373 176.870 0.157 0.000 1.083 32 L CA 1.435 56.370 54.840 0.159 0.000 0.752 32 L CB -0.554 41.554 42.059 0.081 0.000 0.899 32 L HN 0.261 nan 8.230 nan 0.000 0.433 33 K N -0.327 120.150 120.400 0.128 0.000 2.283 33 K HA -0.229 4.091 4.320 0.000 0.000 0.202 33 K C 2.061 178.767 176.600 0.177 0.000 1.048 33 K CA 1.114 57.499 56.287 0.164 0.000 0.948 33 K CB -0.514 32.109 32.500 0.205 0.000 0.742 33 K HN 0.495 nan 8.250 nan 0.000 0.458 34 W N 2.596 123.843 121.300 -0.088 0.000 2.380 34 W HA -0.192 4.469 4.660 0.000 0.000 0.317 34 W C 1.678 178.092 176.519 -0.176 0.000 1.196 34 W CA 1.495 58.723 57.345 -0.195 0.000 1.307 34 W CB -0.405 28.844 29.460 -0.351 0.000 1.157 34 W HN 0.188 nan 8.180 nan 0.000 0.483 35 H N 0.546 119.506 119.070 -0.184 0.000 2.321 35 H HA -0.132 4.424 4.556 0.000 0.000 0.300 35 H C 2.026 176.910 175.328 -0.740 0.000 1.087 35 H CA 2.133 57.912 56.048 -0.449 0.000 1.319 35 H CB -0.569 29.061 29.762 -0.220 0.000 1.379 35 H HN 0.360 nan 8.280 nan 0.000 0.501 36 E N 0.607 120.635 120.200 -0.287 0.000 2.150 36 E HA -0.076 4.274 4.350 0.000 0.000 0.193 36 E C 2.422 178.977 176.600 -0.075 0.000 0.985 36 E CA 0.665 56.958 56.400 -0.179 0.000 0.814 36 E CB 0.025 29.740 29.700 0.025 0.000 0.752 36 E HN 0.384 nan 8.360 nan 0.000 0.466 37 A N 0.947 123.735 122.820 -0.054 0.000 1.902 37 A HA -0.187 4.133 4.320 0.000 0.000 0.217 37 A C 0.527 178.089 177.584 -0.037 0.000 1.181 37 A CA 1.222 53.278 52.037 0.031 0.000 0.623 37 A CB -0.238 18.892 19.000 0.217 0.000 0.818 37 A HN 0.283 nan 8.150 nan 0.000 0.443 41 A N -1.108 121.469 122.820 -0.405 0.000 2.435 41 A HA 0.877 5.198 4.320 0.000 0.000 0.304 41 A C -1.123 176.471 177.584 0.017 0.000 1.064 41 A CA -0.663 51.264 52.037 -0.183 0.000 0.727 41 A CB 2.115 20.943 19.000 -0.287 0.000 1.284 41 A HN 1.993 nan 8.150 nan 0.000 0.415 42 V N 2.180 122.081 119.914 -0.021 0.000 2.495 42 V HA 0.754 4.875 4.120 0.000 0.000 0.298 42 V C -1.735 174.194 176.094 -0.274 0.000 1.031 42 V CA -0.660 61.656 62.300 0.027 0.000 0.871 42 V CB 1.159 33.041 31.823 0.099 0.000 0.988 42 V HN 0.672 nan 8.190 nan 0.000 0.432 43 F N 5.646 125.503 119.950 -0.155 0.000 2.375 43 F HA 0.544 5.071 4.527 0.000 0.000 0.361 43 F C 0.157 175.699 175.800 -0.430 0.000 1.117 43 F CA -0.422 57.425 58.000 -0.256 0.000 1.037 43 F CB 0.957 39.797 39.000 -0.266 0.000 1.192 43 F HN 0.553 nan 8.300 nan 0.000 0.452 44 H N 2.665 121.521 119.070 -0.356 0.000 2.562 44 H HA 0.415 4.972 4.556 0.000 0.000 0.314 44 H C -1.276 173.972 175.328 -0.134 0.000 1.079 44 H CA -0.258 55.443 56.048 -0.579 0.000 1.349 44 H CB 0.735 29.668 29.762 -1.381 0.000 1.432 44 H HN 0.504 nan 8.280 nan 0.000 0.479 45 Y N 2.015 122.337 120.300 0.037 0.000 2.399 45 Y HA 0.322 4.873 4.550 0.000 0.000 0.327 45 Y C -1.372 174.710 175.900 0.303 0.000 1.111 45 Y CA -0.835 57.395 58.100 0.217 0.000 1.047 45 Y CB 1.619 40.187 38.460 0.180 0.000 1.259 45 Y HN 0.753 nan 8.280 nan 0.000 0.434 46 D N 2.226 122.676 120.400 0.083 0.000 2.692 46 D HA 0.302 4.942 4.640 0.000 0.000 0.303 46 D C 0.433 176.596 176.300 -0.228 0.000 1.278 46 D CA -0.477 53.497 54.000 -0.044 0.000 0.852 46 D CB 1.624 42.403 40.800 -0.035 0.000 1.375 46 D HN 0.571 nan 8.370 nan 0.000 0.453 47 L N 0.529 121.641 121.223 -0.186 0.000 2.079 47 L HA -0.182 4.159 4.340 0.000 0.000 0.210 47 L C 1.939 178.817 176.870 0.014 0.000 1.081 47 L CA 1.566 56.347 54.840 -0.098 0.000 0.752 47 L CB -0.701 41.224 42.059 -0.223 0.000 0.896 47 L HN 0.530 nan 8.230 nan 0.000 0.433 48 H N -2.293 116.798 119.070 0.036 0.000 2.545 48 H HA -0.020 4.536 4.556 0.000 0.000 0.282 48 H C 1.891 177.222 175.328 0.004 0.000 1.020 48 H CA 0.586 56.646 56.048 0.020 0.000 1.243 48 H CB -0.927 28.825 29.762 -0.017 0.000 1.377 48 H HN 0.030 nan 8.280 nan 0.000 0.581 49 V N 0.121 119.896 119.914 -0.230 0.000 2.688 49 V HA -0.218 3.902 4.120 0.000 0.000 0.256 49 V C 1.003 176.933 176.094 -0.273 0.000 1.084 49 V CA 1.499 63.683 62.300 -0.193 0.000 1.103 49 V CB -0.773 30.779 31.823 -0.451 0.000 0.688 49 V HN 0.407 nan 8.190 nan 0.000 0.480 50 F N 0.557 120.443 119.950 -0.107 0.000 2.664 50 F HA 0.164 4.691 4.527 0.000 0.000 0.303 50 F C 1.600 177.387 175.800 -0.021 0.000 1.092 50 F CA -0.037 57.898 58.000 -0.109 0.000 1.305 50 F CB -0.117 38.758 39.000 -0.210 0.000 1.054 50 F HN 0.326 nan 8.300 nan 0.000 0.565 51 D N -0.873 119.629 120.400 0.169 0.000 2.340 51 D HA 0.109 4.749 4.640 0.000 0.000 0.220 51 D C 1.924 178.289 176.300 0.109 0.000 1.039 51 D CA 0.734 54.813 54.000 0.132 0.000 0.866 51 D CB -0.241 40.636 40.800 0.128 0.000 0.913 51 D HN 0.242 nan 8.370 nan 0.000 0.523 52 G N 0.703 109.581 108.800 0.130 0.000 2.168 52 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 52 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 52 G C 0.320 175.271 174.900 0.085 0.000 0.977 52 G CA 0.818 45.990 45.100 0.120 0.000 0.659 52 G HN 0.745 nan 8.290 nan 0.000 0.533 53 I N -4.470 116.146 120.570 0.076 0.000 3.174 53 I HA 0.801 4.971 4.170 0.000 0.000 0.313 53 I C 0.313 176.445 176.117 0.025 0.000 1.155 53 I CA -1.982 59.338 61.300 0.033 0.000 0.977 53 I CB 1.249 39.262 38.000 0.022 0.000 1.248 53 I HN -0.065 nan 8.210 nan 0.000 0.453 54 R N 0.970 121.464 120.500 -0.009 0.000 2.738 54 R HA 0.148 4.488 4.340 0.000 0.000 0.268 54 R C -1.117 175.205 176.300 0.036 0.000 1.062 54 R CA -0.300 55.796 56.100 -0.006 0.000 1.158 54 R CB 0.335 30.614 30.300 -0.035 0.000 1.046 54 R HN 0.596 nan 8.270 nan 0.000 0.493 55 Y N 0.219 120.466 120.300 -0.087 0.000 2.402 55 Y HA 0.292 4.842 4.550 0.000 0.000 0.333 55 Y C 0.084 175.904 175.900 -0.132 0.000 1.076 55 Y CA -0.376 57.630 58.100 -0.156 0.000 1.299 55 Y CB 1.061 39.446 38.460 -0.126 0.000 1.197 55 Y HN 0.616 nan 8.280 nan 0.000 0.517 56 G N 6.238 114.666 108.800 -0.620 0.000 2.660 56 G HA2 0.181 4.141 3.960 0.000 0.000 0.305 56 G HA3 0.181 4.141 3.960 0.000 0.000 0.305 56 G C 0.069 174.458 174.900 -0.852 0.000 1.329 56 G CA -0.518 44.234 45.100 -0.580 0.000 1.000 56 G HN 0.854 nan 8.290 nan 0.000 0.514 57 Q N 2.352 121.556 119.800 -0.993 0.000 2.050 57 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 57 Q C 2.400 178.137 176.000 -0.438 0.000 0.980 57 Q CA 2.310 57.642 55.803 -0.785 0.000 0.840 57 Q CB -0.247 28.244 28.738 -0.412 0.000 0.898 57 Q HN 0.611 nan 8.270 nan 0.000 0.424 58 G N 1.299 109.898 108.800 -0.336 0.000 2.446 58 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 58 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 58 G C 1.383 176.172 174.900 -0.185 0.000 1.168 58 G CA 0.909 45.868 45.100 -0.235 0.000 0.771 58 G HN 0.422 nan 8.290 nan 0.000 0.551 59 N N 1.200 119.782 118.700 -0.197 0.000 2.106 59 N HA -0.140 4.600 4.740 0.000 0.000 0.188 59 N C 2.109 177.548 175.510 -0.119 0.000 1.029 59 N CA 1.633 54.599 53.050 -0.139 0.000 0.848 59 N CB -0.400 38.002 38.487 -0.141 0.000 1.007 59 N HN 0.277 nan 8.380 nan 0.000 0.423 60 N N 0.848 119.438 118.700 -0.183 0.000 2.149 60 N HA -0.086 4.654 4.740 0.000 0.000 0.188 60 N C 1.712 177.218 175.510 -0.007 0.000 1.019 60 N CA 1.188 54.180 53.050 -0.097 0.000 0.857 60 N CB -0.054 38.343 38.487 -0.151 0.000 0.997 60 N HN 0.239 nan 8.380 nan 0.000 0.426 61 R N -0.299 120.163 120.500 -0.064 0.000 2.189 61 R HA 0.022 4.362 4.340 0.000 0.000 0.223 61 R C 1.342 177.711 176.300 0.115 0.000 1.092 61 R CA 1.362 57.468 56.100 0.010 0.000 0.989 61 R CB -0.214 29.962 30.300 -0.206 0.000 0.876 61 R HN 0.557 nan 8.270 nan 0.000 0.457 62 I N -3.881 116.721 120.570 0.053 0.000 4.050 62 I HA 0.280 4.450 4.170 0.000 0.000 0.327 62 I C -0.688 175.445 176.117 0.027 0.000 1.473 62 I CA -0.346 60.983 61.300 0.048 0.000 1.124 62 I CB 0.584 38.581 38.000 -0.005 0.000 1.129 62 I HN -0.137 nan 8.210 nan 0.000 0.428 63 N N 3.523 122.244 118.700 0.035 0.000 2.617 63 N HA 0.405 5.145 4.740 0.000 0.000 0.263 63 N C -2.670 172.881 175.510 0.068 0.000 1.074 63 N CA -0.974 52.096 53.050 0.033 0.000 0.841 63 N CB 1.833 40.327 38.487 0.011 0.000 1.221 63 N HN 0.033 nan 8.380 nan 0.000 0.529 64 P HA 0.077 nan 4.420 nan 0.000 0.268 64 P C 0.322 177.695 177.300 0.121 0.000 1.208 64 P CA -0.140 63.024 63.100 0.107 0.000 0.777 64 P CB 0.894 32.636 31.700 0.069 0.000 0.875 65 I N 3.132 123.814 120.570 0.186 0.000 2.618 65 I HA -0.057 4.113 4.170 0.000 0.000 0.284 65 I C 1.741 177.940 176.117 0.136 0.000 1.146 65 I CA 0.517 61.922 61.300 0.175 0.000 1.425 65 I CB 0.024 38.158 38.000 0.224 0.000 1.383 65 I HN 0.485 nan 8.210 nan 0.000 0.562 66 E N 3.272 123.519 120.200 0.078 0.000 2.072 66 E HA -0.132 4.218 4.350 0.000 0.000 0.191 66 E C 0.207 176.801 176.600 -0.010 0.000 0.985 66 E CA 1.287 57.707 56.400 0.034 0.000 0.801 66 E CB 0.153 29.863 29.700 0.016 0.000 0.750 66 E HN 0.570 nan 8.360 nan 0.000 0.452 67 D N -0.912 119.474 120.400 -0.024 0.000 2.478 67 D HA 0.029 4.669 4.640 0.000 0.000 0.240 67 D C 0.104 176.340 176.300 -0.106 0.000 1.364 67 D CA -0.544 53.373 54.000 -0.138 0.000 0.987 67 D CB 0.289 41.022 40.800 -0.111 0.000 1.328 67 D HN -0.079 nan 8.370 nan 0.000 0.584 68 Y N 1.914 122.198 120.300 -0.026 0.000 2.571 68 Y HA 0.209 4.759 4.550 0.000 0.000 0.294 68 Y C 1.233 177.027 175.900 -0.176 0.000 1.141 68 Y CA 0.126 58.125 58.100 -0.168 0.000 1.308 68 Y CB -0.559 37.758 38.460 -0.239 0.000 1.002 68 Y HN 0.193 nan 8.280 nan 0.000 0.551 69 N N 1.799 120.458 118.700 -0.068 0.000 2.521 69 N HA -0.009 4.731 4.740 0.000 0.000 0.188 69 N C 1.602 177.076 175.510 -0.061 0.000 1.146 69 N CA 0.993 54.036 53.050 -0.011 0.000 0.893 69 N CB -0.209 38.270 38.487 -0.013 0.000 0.975 69 N HN 0.763 nan 8.380 nan 0.000 0.451 70 I N -2.890 117.626 120.570 -0.090 0.000 2.756 70 I HA -0.038 4.132 4.170 0.000 0.000 0.262 70 I C 0.522 176.415 176.117 -0.372 0.000 1.225 70 I CA 0.375 61.612 61.300 -0.105 0.000 1.472 70 I CB -0.506 37.488 38.000 -0.009 0.000 1.094 70 I HN -0.179 nan 8.210 nan 0.000 0.454 71 F N 4.218 123.751 119.950 -0.695 0.000 2.490 71 F HA 0.248 4.775 4.527 0.000 0.000 0.357 71 F C 0.306 175.553 175.800 -0.922 0.000 1.166 71 F CA -0.064 57.130 58.000 -1.343 0.000 1.116 71 F CB -0.157 38.248 39.000 -0.990 0.000 1.171 71 F HN 0.128 nan 8.300 nan 0.000 0.576 72 N N 6.876 124.840 118.700 -1.228 0.000 2.679 72 N HA 0.230 4.970 4.740 0.000 0.000 0.240 72 N C -3.004 172.307 175.510 -0.332 0.000 1.537 72 N CA -1.428 51.316 53.050 -0.510 0.000 0.793 72 N CB 0.766 39.188 38.487 -0.109 0.000 1.391 72 N HN 0.089 nan 8.380 nan 0.000 0.524 73 P HA 0.154 nan 4.420 nan 0.000 0.252 73 P C 0.832 178.254 177.300 0.203 0.000 1.727 73 P CA -0.110 62.943 63.100 -0.078 0.000 1.134 73 P CB -0.057 31.588 31.700 -0.092 0.000 1.876 74 T N -1.452 113.231 114.554 0.214 0.000 3.051 74 T HA -0.049 4.301 4.350 0.000 0.000 0.269 74 T C 0.848 175.669 174.700 0.201 0.000 1.127 74 T CA 0.941 63.203 62.100 0.270 0.000 1.107 74 T CB -0.343 68.626 68.868 0.168 0.000 0.898 74 T HN 0.127 nan 8.240 nan 0.000 0.517 75 E N 0.660 120.955 120.200 0.158 0.000 2.569 75 E HA 0.316 4.666 4.350 0.000 0.000 0.205 75 E C 0.125 176.806 176.600 0.136 0.000 1.006 75 E CA -0.477 55.994 56.400 0.118 0.000 0.985 75 E CB 0.073 29.817 29.700 0.073 0.000 1.060 75 E HN 0.438 nan 8.360 nan 0.000 0.460 76 L N 2.544 123.888 121.223 0.203 0.000 2.578 76 L HA 0.015 4.355 4.340 0.000 0.000 0.279 76 L C -0.227 176.674 176.870 0.052 0.000 1.227 76 L CA 0.674 55.621 54.840 0.178 0.000 0.900 76 L CB 0.145 42.394 42.059 0.316 0.000 1.144 76 L HN -0.097 nan 8.230 nan 0.000 0.496 77 N N 1.805 120.455 118.700 -0.084 0.000 2.701 77 N HA 0.118 4.858 4.740 0.000 0.000 0.258 77 N C 0.484 175.698 175.510 -0.493 0.000 1.262 77 N CA 0.256 53.202 53.050 -0.173 0.000 0.780 77 N CB 0.976 39.437 38.487 -0.044 0.000 1.380 77 N HN 0.707 nan 8.380 nan 0.000 0.548 78 T N -1.130 113.000 114.554 -0.707 0.000 3.007 78 T HA -0.068 4.283 4.350 0.000 0.000 0.270 78 T C 0.971 175.426 174.700 -0.409 0.000 1.107 78 T CA 0.971 62.481 62.100 -0.983 0.000 1.118 78 T CB 0.070 68.477 68.868 -0.768 0.000 0.889 78 T HN 0.188 nan 8.240 nan 0.000 0.506 79 D N 1.144 121.431 120.400 -0.188 0.000 2.117 79 D HA -0.122 4.519 4.640 0.000 0.000 0.197 79 D C 2.214 178.446 176.300 -0.113 0.000 0.987 79 D CA 0.973 54.970 54.000 -0.005 0.000 0.829 79 D CB -0.393 40.495 40.800 0.147 0.000 0.961 79 D HN 0.399 nan 8.370 nan 0.000 0.460 80 Q N -0.338 119.426 119.800 -0.061 0.000 2.124 80 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 80 Q C 1.929 178.022 176.000 0.154 0.000 0.977 80 Q CA 1.069 56.888 55.803 0.028 0.000 0.850 80 Q CB -0.202 28.589 28.738 0.088 0.000 0.901 80 Q HN 0.337 nan 8.270 nan 0.000 0.429 81 W N 0.203 121.438 121.300 -0.109 0.000 2.355 81 W HA -0.128 4.532 4.660 0.000 0.000 0.309 81 W C 2.409 178.903 176.519 -0.042 0.000 1.206 81 W CA 0.690 57.978 57.345 -0.095 0.000 1.284 81 W CB -1.200 28.021 29.460 -0.398 0.000 1.145 81 W HN -0.032 nan 8.180 nan 0.000 0.502 82 V N 0.311 120.267 119.914 0.071 0.000 2.358 82 V HA -0.287 3.833 4.120 0.000 0.000 0.246 82 V C 2.239 178.277 176.094 -0.093 0.000 1.047 82 V CA 2.005 64.300 62.300 -0.007 0.000 1.035 82 V CB -0.971 30.800 31.823 -0.086 0.000 0.658 82 V HN 0.220 nan 8.190 nan 0.000 0.452 83 Q N -0.269 119.366 119.800 -0.276 0.000 2.124 83 Q HA -0.139 4.202 4.340 0.000 0.000 0.202 83 Q C 2.414 178.346 176.000 -0.113 0.000 0.977 83 Q CA 1.613 57.221 55.803 -0.326 0.000 0.850 83 Q CB -0.374 28.109 28.738 -0.425 0.000 0.901 83 Q HN 0.683 nan 8.270 nan 0.000 0.429 84 A N 1.063 123.875 122.820 -0.014 0.000 1.902 84 A HA -0.126 4.194 4.320 0.000 0.000 0.217 84 A C 2.275 179.878 177.584 0.031 0.000 1.181 84 A CA 1.605 53.658 52.037 0.027 0.000 0.623 84 A CB -0.739 18.311 19.000 0.083 0.000 0.818 84 A HN 0.397 nan 8.150 nan 0.000 0.443 85 A N -0.232 122.646 122.820 0.098 0.000 1.898 85 A HA -0.134 4.186 4.320 0.000 0.000 0.216 85 A C 2.122 179.702 177.584 -0.007 0.000 1.181 85 A CA 1.921 53.995 52.037 0.060 0.000 0.620 85 A CB -0.456 18.658 19.000 0.191 0.000 0.819 85 A HN 0.554 nan 8.150 nan 0.000 0.442 86 K N -0.095 120.299 120.400 -0.010 0.000 2.103 86 K HA -0.103 4.218 4.320 0.000 0.000 0.207 86 K C 1.960 178.536 176.600 -0.039 0.000 1.048 86 K CA 1.248 57.517 56.287 -0.029 0.000 0.930 86 K CB -0.324 32.155 32.500 -0.035 0.000 0.716 86 K HN 0.359 nan 8.250 nan 0.000 0.444 87 A N 0.534 123.327 122.820 -0.045 0.000 2.070 87 A HA -0.030 4.290 4.320 0.000 0.000 0.220 87 A C 2.091 179.642 177.584 -0.056 0.000 1.159 87 A CA 1.562 53.571 52.037 -0.048 0.000 0.656 87 A CB -0.480 18.492 19.000 -0.047 0.000 0.800 87 A HN 0.468 nan 8.150 nan 0.000 0.453 88 A N -2.144 120.641 122.820 -0.059 0.000 2.178 88 A HA 0.422 4.742 4.320 0.000 0.000 0.211 88 A C 1.752 179.288 177.584 -0.080 0.000 1.157 88 A CA 1.272 53.264 52.037 -0.075 0.000 0.780 88 A CB -0.496 18.460 19.000 -0.073 0.000 0.828 88 A HN 1.749 nan 8.150 nan 0.000 0.476 89 G N -2.176 106.585 108.800 -0.065 0.000 2.184 89 G HA2 -0.211 3.749 3.960 0.000 0.000 0.206 89 G HA3 -0.211 3.749 3.960 0.000 0.000 0.206 89 G C 0.170 175.031 174.900 -0.065 0.000 0.995 89 G CA -0.195 44.874 45.100 -0.051 0.000 0.651 89 G HN 0.563 nan 8.290 nan 0.000 0.511 90 C N 1.632 120.872 119.300 -0.099 0.000 2.648 90 C HA 0.458 4.918 4.460 0.000 0.000 0.419 90 C C 1.613 176.518 174.990 -0.143 0.000 1.352 90 C CA 0.077 58.986 59.018 -0.182 0.000 1.816 90 C CB 1.002 28.627 27.740 -0.191 0.000 2.598 90 C HN 0.387 nan 8.230 nan 0.000 0.598 91 K N 1.536 121.822 120.400 -0.189 0.000 2.367 91 K HA 0.195 4.515 4.320 0.000 0.000 0.195 91 K C -0.020 176.553 176.600 -0.046 0.000 1.060 91 K CA 0.516 56.764 56.287 -0.065 0.000 1.022 91 K CB 0.215 32.722 32.500 0.012 0.000 0.894 91 K HN 0.798 nan 8.250 nan 0.000 0.540 92 F N -0.987 118.829 119.950 -0.224 0.000 2.613 92 F HA 0.794 5.321 4.527 0.000 0.000 0.314 92 F C -1.258 174.520 175.800 -0.037 0.000 1.075 92 F CA -1.718 56.097 58.000 -0.309 0.000 0.945 92 F CB 1.444 39.874 39.000 -0.949 0.000 1.310 92 F HN -0.193 nan 8.300 nan 0.000 0.467 93 A N 1.690 124.693 122.820 0.306 0.000 2.488 93 A HA 0.775 5.095 4.320 0.000 0.000 0.298 93 A C -2.004 176.036 177.584 0.760 0.000 1.044 93 A CA -0.789 51.541 52.037 0.487 0.000 0.693 93 A CB 1.600 20.886 19.000 0.476 0.000 1.272 93 A HN 0.888 nan 8.150 nan 0.000 0.402 94 V N 2.250 122.631 119.914 0.778 0.000 2.604 94 V HA 0.670 4.790 4.120 0.000 0.000 0.305 94 V C -0.865 175.360 176.094 0.219 0.000 1.043 94 V CA -0.602 62.037 62.300 0.564 0.000 0.888 94 V CB 1.627 33.789 31.823 0.566 0.000 0.995 94 V HN 0.903 nan 8.190 nan 0.000 0.429 95 L N 3.964 125.054 121.223 -0.222 0.000 2.346 95 L HA 0.682 5.022 4.340 0.000 0.000 0.276 95 L C 0.602 177.304 176.870 -0.280 0.000 1.006 95 L CA 0.009 54.550 54.840 -0.499 0.000 0.817 95 L CB 2.204 43.596 42.059 -1.111 0.000 1.272 95 L HN 0.852 nan 8.230 nan 0.000 0.421 96 T N 2.371 116.726 114.554 -0.332 0.000 2.840 96 T HA 0.363 4.713 4.350 0.000 0.000 0.276 96 T C 1.221 175.925 174.700 0.007 0.000 0.912 96 T CA 0.011 61.975 62.100 -0.226 0.000 1.116 96 T CB 0.483 69.095 68.868 -0.427 0.000 0.895 96 T HN 0.791 nan 8.240 nan 0.000 0.570 97 A N 4.143 126.981 122.820 0.029 0.000 1.898 97 A HA 0.210 4.530 4.320 0.000 0.000 0.216 97 A C 1.594 179.355 177.584 0.296 0.000 1.181 97 A CA 1.143 53.230 52.037 0.084 0.000 0.620 97 A CB -0.550 18.324 19.000 -0.209 0.000 0.819 97 A HN 1.040 nan 8.150 nan 0.000 0.442 98 T N -5.921 108.809 114.554 0.295 0.000 2.883 98 T HA 0.628 4.978 4.350 0.000 0.000 0.296 98 T C -0.107 174.853 174.700 0.434 0.000 1.117 98 T CA -0.154 62.160 62.100 0.356 0.000 1.006 98 T CB 1.923 71.001 68.868 0.350 0.000 1.191 98 T HN 0.361 nan 8.240 nan 0.000 0.508 99 H N -0.015 119.263 119.070 0.348 0.000 5.222 99 H HA 0.395 4.951 4.556 0.000 0.000 0.087 99 H C 0.436 176.015 175.328 0.419 0.000 1.302 99 H CA 0.088 56.385 56.048 0.414 0.000 0.468 99 H CB 0.669 30.698 29.762 0.445 0.000 1.605 99 H HN 0.719 nan 8.280 nan 0.000 0.105 100 E N -0.036 120.382 120.200 0.363 0.000 2.453 100 E HA 0.028 4.378 4.350 0.000 0.000 0.211 100 E C 1.598 178.409 176.600 0.352 0.000 0.897 100 E CA 0.715 57.301 56.400 0.309 0.000 1.063 100 E CB 0.946 30.799 29.700 0.255 0.000 1.080 100 E HN 0.510 nan 8.360 nan 0.000 0.512 101 T N -2.357 112.435 114.554 0.396 0.000 3.023 101 T HA 0.116 4.467 4.350 0.000 0.000 0.266 101 T C 1.724 176.708 174.700 0.474 0.000 1.093 101 T CA 0.890 63.229 62.100 0.399 0.000 1.129 101 T CB 0.301 69.401 68.868 0.387 0.000 0.899 101 T HN 0.259 nan 8.240 nan 0.000 0.491 102 G N 0.596 109.662 108.800 0.442 0.000 2.213 102 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 102 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 102 G C -0.131 175.054 174.900 0.475 0.000 0.991 102 G CA -0.070 45.307 45.100 0.462 0.000 0.629 102 G HN 0.632 nan 8.290 nan 0.000 0.517 103 F N 2.470 122.489 119.950 0.115 0.000 2.443 103 F HA 0.560 5.087 4.527 0.000 0.000 0.353 103 F C 0.853 176.565 175.800 -0.147 0.000 1.101 103 F CA 0.286 58.078 58.000 -0.347 0.000 1.226 103 F CB 1.120 39.766 39.000 -0.589 0.000 1.140 103 F HN 0.271 nan 8.300 nan 0.000 0.557 104 G N 6.316 114.594 108.800 -0.870 0.000 2.416 104 G HA2 0.455 4.416 3.960 0.000 0.000 0.324 104 G HA3 0.455 4.416 3.960 0.000 0.000 0.324 104 G C -0.567 173.932 174.900 -0.668 0.000 1.194 104 G CA -0.733 44.020 45.100 -0.578 0.000 0.922 104 G HN 0.759 nan 8.290 nan 0.000 0.467 105 L N 1.714 122.932 121.223 -0.009 0.000 2.862 105 L HA 0.292 4.632 4.340 0.000 0.000 0.240 105 L C -0.032 176.987 176.870 0.248 0.000 1.283 105 L CA -0.377 54.504 54.840 0.069 0.000 1.117 105 L CB -0.986 41.203 42.059 0.216 0.000 1.444 105 L HN 0.722 nan 8.230 nan 0.000 0.456 106 W N -1.703 119.509 121.300 -0.147 0.000 3.018 106 W HA 0.407 5.067 4.660 0.000 0.000 0.352 106 W C -0.831 175.668 176.519 -0.034 0.000 1.230 106 W CA -0.920 56.402 57.345 -0.038 0.000 1.162 106 W CB 0.700 30.136 29.460 -0.041 0.000 1.483 106 W HN -0.353 nan 8.180 nan 0.000 0.584 107 Q N 2.579 122.453 119.800 0.123 0.000 2.553 107 Q HA 0.189 4.529 4.340 0.000 0.000 0.221 107 Q C -0.351 175.579 176.000 -0.116 0.000 1.219 107 Q CA 0.116 55.897 55.803 -0.038 0.000 0.955 107 Q CB 1.131 29.922 28.738 0.089 0.000 1.399 107 Q HN 0.444 nan 8.270 nan 0.000 0.551 108 S N 1.527 116.915 115.700 -0.519 0.000 2.578 108 S HA 0.222 4.692 4.470 0.000 0.000 0.283 108 S C 0.290 174.796 174.600 -0.156 0.000 1.195 108 S CA -0.575 57.398 58.200 -0.379 0.000 1.050 108 S CB 0.707 63.440 63.200 -0.779 0.000 1.012 108 S HN 0.367 nan 8.310 nan 0.000 0.511 109 D N 2.719 123.107 120.400 -0.020 0.000 2.363 109 D HA 0.102 4.742 4.640 0.000 0.000 0.214 109 D C 1.336 177.640 176.300 0.008 0.000 1.093 109 D CA 0.494 54.491 54.000 -0.005 0.000 0.837 109 D CB 0.611 41.426 40.800 0.024 0.000 0.948 109 D HN 0.417 nan 8.370 nan 0.000 0.507 110 V N -2.582 117.333 119.914 0.001 0.000 3.350 110 V HA 0.259 4.379 4.120 0.000 0.000 0.246 110 V C 0.424 176.523 176.094 0.008 0.000 1.363 110 V CA -0.220 62.094 62.300 0.023 0.000 1.162 110 V CB 0.183 32.029 31.823 0.038 0.000 0.947 110 V HN -0.121 nan 8.190 nan 0.000 0.454 111 N N 2.994 121.656 118.700 -0.064 0.000 2.527 111 N HA 0.429 5.169 4.740 0.000 0.000 0.236 111 N C -1.498 173.927 175.510 -0.142 0.000 0.999 111 N CA -2.229 50.770 53.050 -0.084 0.000 0.935 111 N CB 1.733 40.114 38.487 -0.178 0.000 1.132 111 N HN 0.226 nan 8.380 nan 0.000 0.511 112 P HA -0.085 nan 4.420 nan 0.000 0.229 112 P C -0.044 177.228 177.300 -0.047 0.000 1.160 112 P CA 0.551 63.625 63.100 -0.044 0.000 0.777 112 P CB -0.007 31.709 31.700 0.026 0.000 0.814 113 Y N 2.737 122.920 120.300 -0.196 0.000 2.667 113 Y HA 0.285 4.835 4.550 0.000 0.000 0.340 113 Y C 0.761 176.342 175.900 -0.532 0.000 1.303 113 Y CA -1.448 56.522 58.100 -0.217 0.000 1.769 113 Y CB -0.932 37.502 38.460 -0.044 0.000 1.804 113 Y HN 0.150 nan 8.280 nan 0.000 0.451 114 C N -0.208 118.668 119.300 -0.706 0.000 3.275 114 C HA 0.410 4.870 4.460 0.000 0.000 0.373 114 C C 1.409 175.894 174.990 -0.841 0.000 1.934 114 C CA -1.067 57.234 59.018 -1.195 0.000 1.228 114 C CB 0.620 27.788 27.740 -0.954 0.000 2.317 114 C HN 0.480 nan 8.230 nan 0.000 0.437 115 L N 0.896 121.739 121.223 -0.634 0.000 2.353 115 L HA -0.082 4.258 4.340 0.000 0.000 0.220 115 L C 2.538 179.371 176.870 -0.061 0.000 1.133 115 L CA 1.281 56.013 54.840 -0.181 0.000 0.798 115 L CB -0.554 41.499 42.059 -0.009 0.000 0.922 115 L HN 0.754 nan 8.230 nan 0.000 0.445 116 K N 0.118 120.433 120.400 -0.141 0.000 2.280 116 K HA -0.114 4.206 4.320 0.000 0.000 0.202 116 K C 2.086 178.676 176.600 -0.018 0.000 1.047 116 K CA 1.193 57.441 56.287 -0.066 0.000 0.942 116 K CB -0.127 32.318 32.500 -0.092 0.000 0.739 116 K HN 0.317 nan 8.250 nan 0.000 0.457 117 A N 1.266 124.059 122.820 -0.045 0.000 2.123 117 A HA 0.023 4.343 4.320 0.000 0.000 0.214 117 A C 1.089 178.766 177.584 0.155 0.000 1.152 117 A CA 0.228 52.269 52.037 0.007 0.000 0.728 117 A CB -0.133 18.747 19.000 -0.200 0.000 0.814 117 A HN 0.134 nan 8.150 nan 0.000 0.464 118 V N -3.441 116.576 119.914 0.173 0.000 2.837 118 V HA 0.426 4.546 4.120 0.000 0.000 0.310 118 V C 0.763 177.002 176.094 0.243 0.000 1.059 118 V CA -0.678 61.787 62.300 0.275 0.000 1.004 118 V CB 1.407 33.407 31.823 0.295 0.000 1.045 118 V HN 0.299 nan 8.190 nan 0.000 0.465 119 K N 1.440 121.981 120.400 0.236 0.000 2.155 119 K HA -0.005 4.315 4.320 0.000 0.000 0.203 119 K C 0.580 177.305 176.600 0.209 0.000 1.052 119 K CA 1.032 57.426 56.287 0.179 0.000 0.948 119 K CB -0.038 32.546 32.500 0.140 0.000 0.728 119 K HN 0.779 nan 8.250 nan 0.000 0.448 120 W N 2.804 124.161 121.300 0.095 0.000 2.343 120 W HA -0.126 4.534 4.660 0.000 0.000 0.337 120 W C 0.018 176.598 176.519 0.101 0.000 1.320 120 W CA 0.619 58.026 57.345 0.104 0.000 1.290 120 W CB 0.234 29.796 29.460 0.169 0.000 1.206 120 W HN 0.146 nan 8.180 nan 0.000 0.565 121 R N 4.220 124.368 120.500 -0.586 0.000 3.741 121 R HA -0.285 4.055 4.340 0.000 0.000 0.292 121 R C -0.060 176.106 176.300 -0.223 0.000 1.176 121 R CA 1.175 56.928 56.100 -0.578 0.000 0.794 121 R CB -1.834 27.869 30.300 -0.995 0.000 1.213 121 R HN 0.749 nan 8.270 nan 0.000 0.494 122 D N -1.671 118.673 120.400 -0.094 0.000 2.811 122 D HA -0.204 4.436 4.640 0.000 0.000 0.231 122 D C 0.961 177.257 176.300 -0.006 0.000 1.157 122 D CA 2.136 56.118 54.000 -0.029 0.000 0.716 122 D CB -1.493 39.280 40.800 -0.046 0.000 1.077 122 D HN 0.810 nan 8.370 nan 0.000 0.428 123 G N -0.401 108.415 108.800 0.028 0.000 2.168 123 G HA2 -0.387 3.574 3.960 0.000 0.000 0.257 123 G HA3 -0.387 3.574 3.960 0.000 0.000 0.257 123 G C 0.930 175.836 174.900 0.010 0.000 0.997 123 G CA 0.810 45.936 45.100 0.043 0.000 0.708 123 G HN 0.380 nan 8.290 nan 0.000 0.520 124 K N 0.279 120.664 120.400 -0.024 0.000 2.387 124 K HA 0.266 4.587 4.320 0.000 0.000 0.203 124 K C 1.458 178.042 176.600 -0.028 0.000 1.030 124 K CA 0.388 56.658 56.287 -0.029 0.000 1.099 124 K CB 0.668 33.140 32.500 -0.047 0.000 0.863 124 K HN 0.473 nan 8.250 nan 0.000 0.529 125 G N 1.053 109.837 108.800 -0.025 0.000 2.544 125 G HA2 0.106 4.066 3.960 0.000 0.000 0.242 125 G HA3 0.106 4.066 3.960 0.000 0.000 0.242 125 G C -0.746 174.268 174.900 0.190 0.000 1.247 125 G CA 0.072 45.197 45.100 0.042 0.000 0.840 125 G HN 0.037 nan 8.290 nan 0.000 0.578 126 D N 1.543 122.083 120.400 0.232 0.000 2.323 126 D HA 0.136 4.776 4.640 0.000 0.000 0.242 126 D C 1.177 177.644 176.300 0.280 0.000 1.347 126 D CA -0.547 53.614 54.000 0.269 0.000 0.988 126 D CB 0.920 41.884 40.800 0.273 0.000 1.314 126 D HN 0.199 nan 8.370 nan 0.000 0.564 127 I N 1.717 122.471 120.570 0.307 0.000 2.546 127 I HA -0.147 4.023 4.170 0.000 0.000 0.255 127 I C 2.274 178.493 176.117 0.171 0.000 1.163 127 I CA 0.382 61.836 61.300 0.256 0.000 1.457 127 I CB 0.300 38.491 38.000 0.319 0.000 1.092 127 I HN 0.259 nan 8.210 nan 0.000 0.434 128 V N 0.995 120.985 119.914 0.126 0.000 2.343 128 V HA -0.300 3.821 4.120 0.000 0.000 0.247 128 V C 2.642 178.793 176.094 0.096 0.000 1.051 128 V CA 1.995 64.277 62.300 -0.031 0.000 1.036 128 V CB -0.764 30.817 31.823 -0.402 0.000 0.654 128 V HN 0.421 nan 8.190 nan 0.000 0.451 129 R N 0.055 120.704 120.500 0.249 0.000 2.066 129 R HA -0.179 4.161 4.340 0.000 0.000 0.232 129 R C 2.095 178.512 176.300 0.195 0.000 1.131 129 R CA 2.079 58.388 56.100 0.349 0.000 0.955 129 R CB -0.392 30.126 30.300 0.362 0.000 0.851 129 R HN 0.486 nan 8.270 nan 0.000 0.432 130 D N -0.175 120.312 120.400 0.146 0.000 2.116 130 D HA -0.215 4.425 4.640 0.000 0.000 0.193 130 D C 1.508 177.824 176.300 0.027 0.000 0.998 130 D CA 1.336 55.370 54.000 0.056 0.000 0.836 130 D CB -0.314 40.496 40.800 0.016 0.000 0.951 130 D HN 0.205 nan 8.370 nan 0.000 0.449 131 F N 1.054 120.947 119.950 -0.096 0.000 2.102 131 F HA -0.201 4.326 4.527 0.000 0.000 0.298 131 F C 2.255 178.041 175.800 -0.023 0.000 1.105 131 F CA 1.450 59.380 58.000 -0.117 0.000 1.239 131 F CB -0.310 38.636 39.000 -0.090 0.000 0.991 131 F HN -0.047 nan 8.300 nan 0.000 0.474 132 V N -0.963 119.030 119.914 0.132 0.000 2.515 132 V HA -0.212 3.908 4.120 0.000 0.000 0.250 132 V C 2.063 178.148 176.094 -0.016 0.000 1.058 132 V CA 2.070 64.404 62.300 0.057 0.000 1.064 132 V CB -1.125 30.814 31.823 0.193 0.000 0.675 132 V HN 0.306 nan 8.190 nan 0.000 0.461 133 N N 1.415 120.119 118.700 0.007 0.000 2.120 133 N HA -0.109 4.631 4.740 0.000 0.000 0.188 133 N C 2.102 177.565 175.510 -0.077 0.000 1.024 133 N CA 2.021 55.057 53.050 -0.022 0.000 0.852 133 N CB -0.655 37.829 38.487 -0.004 0.000 1.003 133 N HN 0.577 nan 8.380 nan 0.000 0.424 134 S N 0.322 115.956 115.700 -0.110 0.000 2.368 134 S HA -0.103 4.367 4.470 0.000 0.000 0.225 134 S C 2.334 176.900 174.600 -0.056 0.000 1.030 134 S CA 0.803 58.958 58.200 -0.075 0.000 0.999 134 S CB -0.462 62.659 63.200 -0.131 0.000 0.844 134 S HN 0.428 nan 8.310 nan 0.000 0.459 135 C N 1.697 120.866 119.300 -0.218 0.000 2.393 135 C HA -0.097 4.363 4.460 0.000 0.000 0.276 135 C C 2.784 177.749 174.990 -0.041 0.000 1.215 135 C CA 0.838 59.762 59.018 -0.155 0.000 1.743 135 C CB -1.223 26.381 27.740 -0.227 0.000 2.044 135 C HN 0.568 nan 8.230 nan 0.000 0.464 136 R N 0.659 121.128 120.500 -0.052 0.000 2.120 136 R HA -0.138 4.202 4.340 0.000 0.000 0.234 136 R C 2.273 178.523 176.300 -0.083 0.000 1.123 136 R CA 1.244 57.323 56.100 -0.034 0.000 0.975 136 R CB -0.355 29.934 30.300 -0.018 0.000 0.866 136 R HN 0.591 nan 8.270 nan 0.000 0.446 137 K N 0.236 120.540 120.400 -0.160 0.000 2.103 137 K HA -0.181 4.139 4.320 0.000 0.000 0.207 137 K C 0.781 177.086 176.600 -0.492 0.000 1.048 137 K CA 1.522 57.593 56.287 -0.360 0.000 0.930 137 K CB 0.038 32.226 32.500 -0.520 0.000 0.716 137 K HN 0.195 nan 8.250 nan 0.000 0.444 138 Y N -0.735 119.539 120.300 -0.043 0.000 2.485 138 Y HA 0.267 4.817 4.550 0.000 0.000 0.260 138 Y C 1.072 176.960 175.900 -0.021 0.000 1.173 138 Y CA 0.193 58.274 58.100 -0.032 0.000 1.252 138 Y CB 1.116 39.553 38.460 -0.037 0.000 1.123 138 Y HN 0.300 nan 8.280 nan 0.000 0.524 139 G N 0.497 109.334 108.800 0.062 0.000 2.137 139 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 139 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 139 G C -0.526 174.409 174.900 0.059 0.000 1.002 139 G CA -0.271 44.861 45.100 0.053 0.000 0.702 139 G HN 0.133 nan 8.290 nan 0.000 0.515 140 L N 0.180 121.436 121.223 0.055 0.000 2.322 140 L HA 0.534 4.875 4.340 0.000 0.000 0.279 140 L C 0.729 177.626 176.870 0.045 0.000 1.036 140 L CA -0.477 54.386 54.840 0.039 0.000 0.807 140 L CB 1.580 43.654 42.059 0.025 0.000 1.226 140 L HN 0.284 nan 8.230 nan 0.000 0.433 141 Q N 4.796 124.630 119.800 0.056 0.000 2.288 141 Q HA 0.301 4.642 4.340 0.000 0.000 0.258 141 Q C -2.192 173.897 176.000 0.148 0.000 0.957 141 Q CA -1.653 54.216 55.803 0.109 0.000 0.919 141 Q CB 0.929 29.755 28.738 0.147 0.000 1.185 141 Q HN 0.300 nan 8.270 nan 0.000 0.408 142 P HA 0.213 nan 4.420 nan 0.000 0.290 142 P C -0.647 176.874 177.300 0.370 0.000 1.276 142 P CA -0.182 63.074 63.100 0.260 0.000 0.808 142 P CB 1.483 33.293 31.700 0.183 0.000 0.966 143 G N 2.298 111.377 108.800 0.465 0.000 2.600 143 G HA2 0.756 4.716 3.960 0.000 0.000 0.303 143 G HA3 0.756 4.716 3.960 0.000 0.000 0.303 143 G C -1.334 173.767 174.900 0.335 0.000 1.253 143 G CA -0.890 44.463 45.100 0.420 0.000 0.974 143 G HN 0.416 nan 8.290 nan 0.000 0.483 144 I N 0.198 120.891 120.570 0.205 0.000 2.533 144 I HA 0.271 4.441 4.170 0.000 0.000 0.290 144 I C -1.463 174.688 176.117 0.057 0.000 1.056 144 I CA -0.855 60.479 61.300 0.057 0.000 1.057 144 I CB 2.414 40.357 38.000 -0.094 0.000 1.240 144 I HN 0.510 nan 8.210 nan 0.000 0.423 145 Y N 7.449 127.670 120.300 -0.132 0.000 2.342 145 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 145 Y C -0.949 174.811 175.900 -0.233 0.000 1.067 145 Y CA -0.917 57.057 58.100 -0.210 0.000 1.128 145 Y CB 1.077 39.303 38.460 -0.390 0.000 1.200 145 Y HN 0.337 nan 8.280 nan 0.000 0.464 146 I N 5.471 125.857 120.570 -0.307 0.000 2.478 146 I HA 0.405 4.576 4.170 0.000 0.000 0.287 146 I C -0.029 176.034 176.117 -0.090 0.000 1.042 146 I CA -0.988 60.233 61.300 -0.132 0.000 1.067 146 I CB 2.119 39.976 38.000 -0.239 0.000 1.233 146 I HN 0.880 nan 8.210 nan 0.000 0.431 147 G N 5.727 114.607 108.800 0.133 0.000 2.356 147 G HA2 0.524 4.484 3.960 0.000 0.000 0.312 147 G HA3 0.524 4.484 3.960 0.000 0.000 0.312 147 G C 0.165 175.164 174.900 0.166 0.000 1.096 147 G CA -0.199 44.982 45.100 0.136 0.000 0.950 147 G HN 0.704 nan 8.290 nan 0.000 0.428 148 I N 0.126 120.776 120.570 0.133 0.000 4.240 148 I HA 0.409 4.579 4.170 0.000 0.000 0.331 148 I C 1.698 177.844 176.117 0.048 0.000 1.381 148 I CA -0.420 60.989 61.300 0.181 0.000 1.136 148 I CB 0.476 38.563 38.000 0.146 0.000 1.137 148 I HN 0.439 nan 8.210 nan 0.000 0.411 149 R N 0.675 120.961 120.500 -0.356 0.000 2.093 149 R HA 0.079 4.419 4.340 0.000 0.000 0.224 149 R C -0.464 175.145 176.300 -1.151 0.000 1.101 149 R CA 0.989 56.367 56.100 -1.205 0.000 0.979 149 R CB 0.182 29.456 30.300 -1.710 0.000 0.877 149 R HN 0.436 nan 8.270 nan 0.000 0.441 150 W N 0.121 121.304 121.300 -0.194 0.000 2.739 150 W HA 0.438 5.098 4.660 0.000 0.000 0.331 150 W C -0.810 175.720 176.519 0.019 0.000 1.049 150 W CA -1.018 56.265 57.345 -0.103 0.000 1.234 150 W CB 1.157 30.556 29.460 -0.102 0.000 1.404 150 W HN -0.143 nan 8.180 nan 0.000 0.477 151 N N 1.258 120.095 118.700 0.227 0.000 2.621 151 N HA 0.047 4.787 4.740 0.000 0.000 0.271 151 N C 0.658 176.281 175.510 0.188 0.000 1.181 151 N CA 0.020 53.199 53.050 0.216 0.000 0.805 151 N CB 1.567 40.156 38.487 0.170 0.000 1.351 151 N HN 0.420 nan 8.380 nan 0.000 0.539 152 S N 2.829 118.661 115.700 0.221 0.000 2.382 152 S HA -0.153 4.317 4.470 0.000 0.000 0.228 152 S C 1.833 176.502 174.600 0.117 0.000 1.027 152 S CA 0.647 58.950 58.200 0.172 0.000 0.991 152 S CB -0.169 63.135 63.200 0.174 0.000 0.823 152 S HN 0.446 nan 8.310 nan 0.000 0.469 153 L N 1.280 122.568 121.223 0.108 0.000 2.017 153 L HA 0.184 4.524 4.340 0.000 0.000 0.208 153 L C 2.107 178.988 176.870 0.018 0.000 1.073 153 L CA 1.713 56.546 54.840 -0.011 0.000 0.745 153 L CB -0.498 41.422 42.059 -0.231 0.000 0.894 153 L HN 0.375 nan 8.230 nan 0.000 0.432 154 L N -0.626 120.639 121.223 0.070 0.000 2.591 154 L HA 0.265 4.605 4.340 0.000 0.000 0.228 154 L C 1.225 178.132 176.870 0.062 0.000 1.133 154 L CA 0.464 55.364 54.840 0.099 0.000 0.880 154 L CB -0.698 41.469 42.059 0.181 0.000 1.033 154 L HN 0.553 nan 8.230 nan 0.000 0.450 155 G N 1.279 110.109 108.800 0.050 0.000 2.212 155 G HA2 -0.216 3.744 3.960 0.000 0.000 0.255 155 G HA3 -0.216 3.744 3.960 0.000 0.000 0.255 155 G C -0.072 174.829 174.900 0.002 0.000 1.062 155 G CA -0.361 44.767 45.100 0.048 0.000 0.815 155 G HN 0.144 nan 8.290 nan 0.000 0.497 156 I N 0.455 120.998 120.570 -0.044 0.000 2.354 156 I HA 0.510 4.680 4.170 0.000 0.000 0.292 156 I C 0.093 176.241 176.117 0.052 0.000 0.989 156 I CA -1.030 60.185 61.300 -0.142 0.000 1.188 156 I CB 1.460 39.187 38.000 -0.455 0.000 1.342 156 I HN 0.257 nan 8.210 nan 0.000 0.457 157 H N 5.857 124.880 119.070 -0.079 0.000 2.744 157 H HA 0.285 4.842 4.556 0.000 0.000 0.339 157 H C 0.225 175.398 175.328 -0.259 0.000 1.004 157 H CA -0.225 55.828 56.048 0.008 0.000 1.257 157 H CB 0.801 30.644 29.762 0.135 0.000 1.552 157 H HN 0.578 nan 8.280 nan 0.000 0.522 158 N N 4.550 122.584 118.700 -1.110 0.000 2.725 158 N HA -0.266 4.475 4.740 0.000 0.000 0.251 158 N C -0.543 174.658 175.510 -0.516 0.000 1.031 158 N CA 1.362 53.743 53.050 -1.114 0.000 0.720 158 N CB -1.276 36.912 38.487 -0.500 0.000 0.930 158 N HN 0.736 nan 8.380 nan 0.000 0.543 159 F N -3.835 115.839 119.950 -0.459 0.000 2.590 159 F HA -0.317 4.211 4.527 0.000 0.000 0.471 159 F C 0.890 176.616 175.800 -0.122 0.000 0.551 159 F CA 1.493 59.359 58.000 -0.222 0.000 1.228 159 F CB -1.402 37.494 39.000 -0.174 0.000 1.862 159 F HN 0.279 nan 8.300 nan 0.000 0.271 160 K N 1.030 121.435 120.400 0.009 0.000 2.185 160 K HA 0.756 5.076 4.320 0.000 0.000 0.269 160 K C 0.218 176.798 176.600 -0.032 0.000 0.987 160 K CA -0.017 56.283 56.287 0.022 0.000 0.865 160 K CB 1.646 34.177 32.500 0.052 0.000 1.090 160 K HN 0.125 nan 8.250 nan 0.000 0.450 161 A N 3.582 126.370 122.820 -0.053 0.000 2.492 161 A HA 0.045 4.365 4.320 0.000 0.000 0.254 161 A C -0.011 177.576 177.584 0.005 0.000 1.091 161 A CA -0.108 51.890 52.037 -0.065 0.000 0.768 161 A CB 0.071 19.021 19.000 -0.084 0.000 1.028 161 A HN 0.681 nan 8.150 nan 0.000 0.498 162 E N 0.959 121.191 120.200 0.052 0.000 2.373 162 E HA 0.459 4.809 4.350 0.000 0.000 0.267 162 E C 0.617 177.333 176.600 0.193 0.000 1.032 162 E CA 1.057 57.517 56.400 0.099 0.000 0.889 162 E CB 0.948 30.701 29.700 0.087 0.000 0.984 162 E HN 1.133 nan 8.360 nan 0.000 0.425 163 G N 1.243 110.154 108.800 0.184 0.000 2.346 163 G HA2 0.074 4.034 3.960 0.000 0.000 0.294 163 G HA3 0.074 4.034 3.960 0.000 0.000 0.294 163 G C -0.951 174.066 174.900 0.194 0.000 1.294 163 G CA -0.199 45.072 45.100 0.285 0.000 0.962 163 G HN 0.565 nan 8.290 nan 0.000 0.508 164 E N -1.674 118.661 120.200 0.225 0.000 2.456 164 E HA 0.939 5.289 4.350 0.000 0.000 0.276 164 E C 0.983 177.674 176.600 0.152 0.000 0.981 164 E CA 0.535 57.017 56.400 0.138 0.000 0.814 164 E CB 0.884 30.638 29.700 0.091 0.000 1.382 164 E HN 2.908 nan 8.360 nan 0.000 0.459 165 G N 0.151 109.007 108.800 0.093 0.000 2.575 165 G HA2 -0.062 3.899 3.960 0.000 0.000 0.267 165 G HA3 -0.062 3.899 3.960 0.000 0.000 0.267 165 G C 1.239 176.187 174.900 0.081 0.000 1.264 165 G CA 1.350 46.499 45.100 0.082 0.000 0.935 165 G HN 1.858 nan 8.290 nan 0.000 0.568 166 A N -1.287 121.583 122.820 0.083 0.000 1.908 166 A HA 0.190 4.510 4.320 0.000 0.000 0.218 166 A C 2.290 179.922 177.584 0.080 0.000 1.181 166 A CA 2.700 54.778 52.037 0.068 0.000 0.627 166 A CB -0.509 18.530 19.000 0.064 0.000 0.818 166 A HN 1.704 nan 8.150 nan 0.000 0.445 167 F N 1.254 121.209 119.950 0.008 0.000 2.065 167 F HA -0.184 4.343 4.527 0.000 0.000 0.298 167 F C 2.428 178.240 175.800 0.020 0.000 1.112 167 F CA 1.619 59.622 58.000 0.004 0.000 1.212 167 F CB -0.641 38.356 39.000 -0.005 0.000 0.975 167 F HN 0.236 nan 8.300 nan 0.000 0.476 168 A N 0.583 123.273 122.820 -0.217 0.000 1.929 168 A HA -0.101 4.219 4.320 0.000 0.000 0.216 168 A C 2.352 179.831 177.584 -0.174 0.000 1.176 168 A CA 1.371 53.235 52.037 -0.289 0.000 0.628 168 A CB -0.674 18.309 19.000 -0.028 0.000 0.816 168 A HN 0.479 nan 8.150 nan 0.000 0.444 169 R N -0.173 120.281 120.500 -0.077 0.000 2.073 169 R HA -0.114 4.226 4.340 0.000 0.000 0.234 169 R C 1.806 178.084 176.300 -0.037 0.000 1.134 169 R CA 1.528 57.607 56.100 -0.036 0.000 0.952 169 R CB -0.403 29.893 30.300 -0.006 0.000 0.850 169 R HN 0.505 nan 8.270 nan 0.000 0.433 170 N N 0.588 119.254 118.700 -0.057 0.000 2.188 170 N HA -0.163 4.577 4.740 0.000 0.000 0.184 170 N C 1.752 177.254 175.510 -0.013 0.000 1.018 170 N CA 1.011 54.046 53.050 -0.025 0.000 0.858 170 N CB -0.251 38.223 38.487 -0.022 0.000 0.989 170 N HN 0.226 nan 8.380 nan 0.000 0.426 171 R N 0.839 121.239 120.500 -0.168 0.000 2.092 171 R HA -0.093 4.247 4.340 0.000 0.000 0.231 171 R C 2.067 178.453 176.300 0.143 0.000 1.119 171 R CA 1.161 57.210 56.100 -0.086 0.000 0.970 171 R CB 0.011 30.010 30.300 -0.501 0.000 0.864 171 R HN 0.072 nan 8.270 nan 0.000 0.440 172 Q N 0.224 120.047 119.800 0.039 0.000 2.084 172 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 172 Q C 1.788 177.868 176.000 0.135 0.000 0.978 172 Q CA 2.062 57.928 55.803 0.106 0.000 0.844 172 Q CB -0.213 28.550 28.738 0.041 0.000 0.898 172 Q HN 0.429 nan 8.270 nan 0.000 0.426 173 A N -0.558 122.323 122.820 0.102 0.000 1.902 173 A HA -0.181 4.139 4.320 0.000 0.000 0.217 173 A C 1.909 179.564 177.584 0.120 0.000 1.181 173 A CA 1.432 53.518 52.037 0.082 0.000 0.623 173 A CB -1.328 17.713 19.000 0.067 0.000 0.818 173 A HN 0.749 nan 8.150 nan 0.000 0.443 174 W N -0.683 120.626 121.300 0.016 0.000 2.355 174 W HA -0.239 4.421 4.660 0.000 0.000 0.309 174 W C 1.999 178.561 176.519 0.071 0.000 1.206 174 W CA 1.996 59.362 57.345 0.034 0.000 1.284 174 W CB -0.587 28.892 29.460 0.030 0.000 1.145 174 W HN 0.439 nan 8.180 nan 0.000 0.502 175 Y N 1.753 121.963 120.300 -0.151 0.000 2.181 175 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 175 Y C 2.343 178.063 175.900 -0.300 0.000 1.146 175 Y CA 2.683 60.544 58.100 -0.398 0.000 1.164 175 Y CB -0.681 37.737 38.460 -0.069 0.000 0.982 175 Y HN -0.075 nan 8.280 nan 0.000 0.515 176 K N -0.192 120.083 120.400 -0.208 0.000 2.063 176 K HA -0.206 4.114 4.320 0.000 0.000 0.208 176 K C 2.236 178.660 176.600 -0.293 0.000 1.048 176 K CA 1.916 58.050 56.287 -0.255 0.000 0.928 176 K CB -0.208 32.226 32.500 -0.111 0.000 0.713 176 K HN 0.294 nan 8.250 nan 0.000 0.442 177 R N 0.447 120.795 120.500 -0.254 0.000 2.096 177 R HA -0.117 4.224 4.340 0.000 0.000 0.235 177 R C 2.366 178.484 176.300 -0.304 0.000 1.127 177 R CA 1.006 56.974 56.100 -0.219 0.000 0.968 177 R CB -0.415 29.801 30.300 -0.139 0.000 0.861 177 R HN 0.124 nan 8.270 nan 0.000 0.440 178 L N 0.640 121.547 121.223 -0.527 0.000 2.012 178 L HA -0.207 4.133 4.340 0.000 0.000 0.210 178 L C 2.085 178.743 176.870 -0.353 0.000 1.073 178 L CA 1.745 56.279 54.840 -0.510 0.000 0.748 178 L CB -0.527 41.042 42.059 -0.815 0.000 0.891 178 L HN 0.171 nan 8.230 nan 0.000 0.431 179 C N -0.142 118.871 119.300 -0.479 0.000 2.429 179 C HA -0.125 4.335 4.460 0.000 0.000 0.277 179 C C 2.537 177.442 174.990 -0.143 0.000 1.262 179 C CA 0.919 59.743 59.018 -0.325 0.000 1.733 179 C CB -0.992 26.474 27.740 -0.456 0.000 2.010 179 C HN 0.608 nan 8.230 nan 0.000 0.483 180 E N 0.670 120.779 120.200 -0.152 0.000 2.058 180 E HA -0.148 4.202 4.350 0.000 0.000 0.194 180 E C 1.052 177.639 176.600 -0.021 0.000 0.997 180 E CA 0.934 57.297 56.400 -0.062 0.000 0.801 180 E CB -0.021 29.637 29.700 -0.070 0.000 0.746 180 E HN 0.646 nan 8.360 nan 0.000 0.450 184 T N 0.538 115.107 114.554 0.025 0.000 2.746 184 T HA -0.178 4.172 4.350 0.000 0.000 0.267 184 T C 1.561 176.214 174.700 -0.079 0.000 1.039 184 T CA 2.275 64.354 62.100 -0.036 0.000 1.142 184 T CB -0.098 68.749 68.868 -0.035 0.000 0.866 184 T HN 0.602 nan 8.240 nan 0.000 0.444 185 E N 0.834 121.035 120.200 0.002 0.000 2.038 185 E HA -0.092 4.258 4.350 0.000 0.000 0.195 185 E C 2.210 178.839 176.600 0.050 0.000 1.000 185 E CA 1.016 57.452 56.400 0.060 0.000 0.803 185 E CB -0.349 29.507 29.700 0.260 0.000 0.750 185 E HN 0.408 nan 8.360 nan 0.000 0.448 186 L N 0.147 121.322 121.223 -0.080 0.000 2.191 186 L HA -0.172 4.168 4.340 0.000 0.000 0.212 186 L C 2.239 179.129 176.870 0.033 0.000 1.103 186 L CA 0.539 55.299 54.840 -0.133 0.000 0.769 186 L CB -0.115 41.680 42.059 -0.439 0.000 0.908 186 L HN 0.277 nan 8.230 nan 0.000 0.438 187 C N -1.227 118.077 119.300 0.006 0.000 2.696 187 C HA 0.040 4.500 4.460 0.000 0.000 0.264 187 C C 2.471 177.462 174.990 0.001 0.000 1.288 187 C CA 0.912 59.957 59.018 0.045 0.000 1.717 187 C CB -0.916 26.883 27.740 0.098 0.000 1.893 187 C HN 0.659 nan 8.230 nan 0.000 0.577 188 T N -3.139 111.364 114.554 -0.085 0.000 2.959 188 T HA 0.157 4.507 4.350 0.000 0.000 0.254 188 T C 1.393 176.016 174.700 -0.128 0.000 1.003 188 T CA 0.031 62.033 62.100 -0.164 0.000 0.950 188 T CB -0.141 68.509 68.868 -0.364 0.000 1.090 188 T HN 0.434 nan 8.240 nan 0.000 0.503 189 R N -0.464 119.944 120.500 -0.153 0.000 2.437 189 R HA 0.335 4.675 4.340 0.000 0.000 0.257 189 R C -0.271 175.622 176.300 -0.679 0.000 0.927 189 R CA 0.001 55.855 56.100 -0.411 0.000 1.078 189 R CB 0.373 30.340 30.300 -0.555 0.000 1.161 189 R HN 0.392 nan 8.270 nan 0.000 0.529 190 Y N -0.122 120.170 120.300 -0.012 0.000 2.719 190 Y HA 0.334 4.884 4.550 0.000 0.000 0.251 190 Y C 0.987 176.906 175.900 0.031 0.000 1.159 190 Y CA -0.062 58.045 58.100 0.011 0.000 1.166 190 Y CB 1.195 39.656 38.460 0.001 0.000 1.219 190 Y HN 0.186 nan 8.280 nan 0.000 0.551 191 G N 0.459 109.316 108.800 0.094 0.000 2.750 191 G HA2 -0.238 3.722 3.960 0.000 0.000 0.228 191 G HA3 -0.238 3.722 3.960 0.000 0.000 0.228 191 G C -1.023 173.946 174.900 0.114 0.000 1.367 191 G CA -0.705 44.449 45.100 0.090 0.000 0.871 191 G HN 0.122 nan 8.290 nan 0.000 0.560 192 D N 0.419 120.883 120.400 0.108 0.000 2.351 192 D HA 0.518 5.158 4.640 0.000 0.000 0.251 192 D C 0.790 177.180 176.300 0.150 0.000 1.137 192 D CA 0.275 54.346 54.000 0.118 0.000 0.879 192 D CB 0.958 41.820 40.800 0.103 0.000 1.181 192 D HN 0.516 nan 8.370 nan 0.000 0.448 193 L N 1.951 123.270 121.223 0.159 0.000 2.334 193 L HA 0.372 4.712 4.340 0.000 0.000 0.272 193 L C 0.156 177.164 176.870 0.231 0.000 1.020 193 L CA -1.195 53.765 54.840 0.201 0.000 0.812 193 L CB 0.968 43.130 42.059 0.172 0.000 1.264 193 L HN 0.349 nan 8.230 nan 0.000 0.439 197 W N 9.396 130.511 121.300 -0.308 0.000 2.411 197 W HA 0.556 5.217 4.660 0.000 0.000 0.317 197 W C -2.010 174.133 176.519 -0.627 0.000 1.030 197 W CA -1.514 55.719 57.345 -0.188 0.000 1.239 197 W CB 1.131 30.681 29.460 0.150 0.000 1.304 197 W HN 0.296 nan 8.180 nan 0.000 0.437 198 F N 4.604 124.537 119.950 -0.029 0.000 2.408 198 F HA 0.112 4.639 4.527 0.000 0.000 0.344 198 F C 0.933 176.562 175.800 -0.284 0.000 1.112 198 F CA -0.445 57.378 58.000 -0.294 0.000 1.096 198 F CB 0.666 39.465 39.000 -0.335 0.000 1.129 198 F HN 0.188 nan 8.300 nan 0.000 0.486 199 D N 2.562 122.766 120.400 -0.326 0.000 2.402 199 D HA 0.193 4.833 4.640 0.000 0.000 0.268 199 D C 1.143 177.456 176.300 0.023 0.000 1.294 199 D CA 1.167 55.075 54.000 -0.154 0.000 0.945 199 D CB 0.146 40.922 40.800 -0.041 0.000 1.112 199 D HN 0.839 nan 8.370 nan 0.000 0.517 200 G N 2.707 111.581 108.800 0.123 0.000 2.168 200 G HA2 -0.006 3.955 3.960 0.000 0.000 0.257 200 G HA3 -0.006 3.955 3.960 0.000 0.000 0.257 200 G C 0.871 175.778 174.900 0.012 0.000 0.997 200 G CA 0.393 45.562 45.100 0.115 0.000 0.708 200 G HN 1.561 nan 8.290 nan 0.000 0.520 201 G N -1.576 107.020 108.800 -0.341 0.000 2.725 201 G HA2 0.356 4.316 3.960 0.000 0.000 0.220 201 G HA3 0.356 4.316 3.960 0.000 0.000 0.220 201 G C 0.522 175.216 174.900 -0.344 0.000 1.357 201 G CA 1.026 45.603 45.100 -0.871 0.000 0.866 201 G HN 2.034 nan 8.290 nan 0.000 0.548 202 A N -0.244 122.216 122.820 -0.600 0.000 2.594 202 A HA 0.608 4.929 4.320 0.000 0.000 0.287 202 A C 0.729 177.892 177.584 -0.702 0.000 1.227 202 A CA 1.527 53.163 52.037 -0.668 0.000 0.952 202 A CB -0.492 17.819 19.000 -1.148 0.000 1.161 202 A HN 2.264 nan 8.150 nan 0.000 0.524 203 D N -0.216 119.704 120.400 -0.799 0.000 3.393 203 D HA -0.227 4.413 4.640 0.000 0.000 0.178 203 D C -0.377 175.644 176.300 -0.465 0.000 1.201 203 D CA 2.166 55.690 54.000 -0.794 0.000 1.086 203 D CB -0.462 39.421 40.800 -1.529 0.000 0.568 203 D HN 0.354 nan 8.370 nan 0.000 0.637 204 D N -0.697 119.453 120.400 -0.418 0.000 2.481 204 D HA 0.366 5.006 4.640 0.000 0.000 0.246 204 D C -1.970 174.184 176.300 -0.243 0.000 1.109 204 D CA -1.704 52.113 54.000 -0.305 0.000 0.845 204 D CB 1.870 42.504 40.800 -0.278 0.000 1.160 204 D HN 0.054 nan 8.370 nan 0.000 0.534 205 P HA -0.022 nan 4.420 nan 0.000 0.230 205 P C 0.703 177.923 177.300 -0.133 0.000 1.158 205 P CA 0.448 63.447 63.100 -0.168 0.000 0.769 205 P CB 0.435 32.042 31.700 -0.154 0.000 0.807 206 R N -1.092 119.329 120.500 -0.132 0.000 2.317 206 R HA 0.337 4.677 4.340 0.000 0.000 0.208 206 R C 1.445 177.690 176.300 -0.092 0.000 0.914 206 R CA 0.433 56.471 56.100 -0.103 0.000 1.060 206 R CB 0.155 30.395 30.300 -0.101 0.000 1.015 206 R HN 0.191 nan 8.270 nan 0.000 0.498 207 A N 0.109 122.864 122.820 -0.108 0.000 2.841 207 A HA 0.183 4.503 4.320 0.000 0.000 0.188 207 A C 0.132 177.666 177.584 -0.084 0.000 1.149 207 A CA -0.368 51.616 52.037 -0.088 0.000 1.384 207 A CB -0.014 18.930 19.000 -0.094 0.000 1.874 207 A HN -0.022 nan 8.150 nan 0.000 0.643 208 D N 0.696 121.040 120.400 -0.094 0.000 2.317 208 D HA 0.159 4.799 4.640 0.000 0.000 0.211 208 D C 1.004 177.250 176.300 -0.089 0.000 0.966 208 D CA 1.066 55.033 54.000 -0.055 0.000 0.876 208 D CB -0.366 40.426 40.800 -0.014 0.000 0.927 208 D HN 0.465 nan 8.370 nan 0.000 0.519 209 G N 1.627 110.301 108.800 -0.210 0.000 2.476 209 G HA2 0.371 4.331 3.960 0.000 0.000 0.269 209 G HA3 0.371 4.331 3.960 0.000 0.000 0.269 209 G C -2.502 172.274 174.900 -0.206 0.000 1.195 209 G CA -0.905 44.029 45.100 -0.275 0.000 0.843 209 G HN -0.071 nan 8.290 nan 0.000 0.545 210 P HA 0.155 nan 4.420 nan 0.000 0.277 210 P C -0.823 176.367 177.300 -0.185 0.000 1.240 210 P CA -0.423 62.557 63.100 -0.201 0.000 0.798 210 P CB 1.546 33.104 31.700 -0.236 0.000 0.979 211 D N 1.773 122.093 120.400 -0.134 0.000 2.563 211 D HA 0.099 4.739 4.640 0.000 0.000 0.222 211 D C 1.148 177.402 176.300 -0.077 0.000 1.145 211 D CA -0.332 53.601 54.000 -0.111 0.000 1.001 211 D CB -0.407 40.337 40.800 -0.092 0.000 1.049 211 D HN 0.037 nan 8.370 nan 0.000 0.515 212 V N 0.357 120.231 119.914 -0.066 0.000 3.307 212 V HA 0.106 4.227 4.120 0.000 0.000 0.253 212 V C 1.915 178.064 176.094 0.091 0.000 1.149 212 V CA 0.352 62.680 62.300 0.047 0.000 1.112 212 V CB -0.143 31.722 31.823 0.070 0.000 0.777 212 V HN 0.310 nan 8.190 nan 0.000 0.464 213 E N 1.651 121.794 120.200 -0.095 0.000 2.077 213 E HA -0.147 4.203 4.350 0.000 0.000 0.193 213 E C -0.268 176.182 176.600 -0.251 0.000 0.989 213 E CA 1.762 57.894 56.400 -0.447 0.000 0.800 213 E CB -0.781 28.488 29.700 -0.718 0.000 0.746 213 E HN 0.541 nan 8.360 nan 0.000 0.452 214 P HA -0.101 nan 4.420 nan 0.000 0.218 214 P C 1.181 178.433 177.300 -0.079 0.000 1.149 214 P CA 1.076 64.101 63.100 -0.125 0.000 0.817 214 P CB -0.021 31.619 31.700 -0.100 0.000 0.785 215 I N -1.314 119.259 120.570 0.004 0.000 2.202 215 I HA -0.181 3.989 4.170 0.000 0.000 0.242 215 I C 2.139 178.348 176.117 0.152 0.000 1.091 215 I CA 1.251 62.624 61.300 0.122 0.000 1.368 215 I CB -0.748 37.362 38.000 0.183 0.000 1.058 215 I HN -0.190 nan 8.210 nan 0.000 0.410 216 V N 1.112 121.108 119.914 0.137 0.000 2.427 216 V HA -0.235 3.885 4.120 0.000 0.000 0.248 216 V C 2.141 178.254 176.094 0.031 0.000 1.051 216 V CA 1.742 64.137 62.300 0.157 0.000 1.048 216 V CB -0.841 31.168 31.823 0.311 0.000 0.666 216 V HN 0.436 nan 8.190 nan 0.000 0.456 217 N N 0.256 118.914 118.700 -0.072 0.000 2.188 217 N HA -0.161 4.579 4.740 0.000 0.000 0.184 217 N C 1.845 177.271 175.510 -0.140 0.000 1.018 217 N CA 1.449 54.424 53.050 -0.124 0.000 0.858 217 N CB -0.249 38.142 38.487 -0.161 0.000 0.989 217 N HN 0.541 nan 8.380 nan 0.000 0.426 218 K N -0.296 119.980 120.400 -0.205 0.000 2.007 218 K HA -0.085 4.235 4.320 0.000 0.000 0.206 218 K C 1.257 177.632 176.600 -0.376 0.000 1.047 218 K CA 1.145 57.205 56.287 -0.378 0.000 0.937 218 K CB -0.060 32.046 32.500 -0.656 0.000 0.718 218 K HN 0.107 nan 8.250 nan 0.000 0.438 219 Y N -0.064 120.234 120.300 -0.003 0.000 2.503 219 Y HA 0.171 4.721 4.550 0.000 0.000 0.278 219 Y C 0.634 176.543 175.900 0.014 0.000 1.111 219 Y CA 0.132 58.237 58.100 0.009 0.000 1.270 219 Y CB 0.751 39.223 38.460 0.020 0.000 1.063 219 Y HN 0.007 nan 8.280 nan 0.000 0.548 220 Q N 0.452 120.328 119.800 0.126 0.000 2.805 220 Q HA 0.216 4.556 4.340 0.000 0.000 0.360 220 Q C -2.146 173.857 176.000 0.005 0.000 0.832 220 Q CA -1.297 54.557 55.803 0.086 0.000 1.020 220 Q CB 0.915 29.724 28.738 0.119 0.000 1.444 220 Q HN 0.237 nan 8.270 nan 0.000 0.391 221 P HA -0.116 nan 4.420 nan 0.000 0.221 221 P C 0.443 177.634 177.300 -0.181 0.000 1.145 221 P CA 1.073 64.110 63.100 -0.105 0.000 0.795 221 P CB 0.512 32.165 31.700 -0.078 0.000 0.775 222 N N -1.270 117.370 118.700 -0.099 0.000 2.203 222 N HA 0.034 4.774 4.740 0.000 0.000 0.207 222 N C 0.110 175.612 175.510 -0.015 0.000 1.130 222 N CA -0.111 52.891 53.050 -0.080 0.000 0.861 222 N CB -0.050 38.459 38.487 0.038 0.000 1.005 222 N HN 0.148 nan 8.380 nan 0.000 0.507 223 C N 1.828 121.113 119.300 -0.026 0.000 2.452 223 C HA 0.400 4.860 4.460 0.000 0.000 0.379 223 C C 0.624 175.688 174.990 0.124 0.000 1.275 223 C CA -0.851 58.204 59.018 0.062 0.000 2.056 223 C CB -0.885 26.909 27.740 0.091 0.000 2.506 223 C HN 0.239 nan 8.230 nan 0.000 0.560 224 L N 5.916 127.227 121.223 0.146 0.000 2.462 224 L HA 0.213 4.553 4.340 0.000 0.000 0.272 224 L C -0.004 176.983 176.870 0.194 0.000 1.166 224 L CA 0.174 55.132 54.840 0.197 0.000 0.880 224 L CB 0.103 42.202 42.059 0.067 0.000 1.142 224 L HN 0.654 nan 8.230 nan 0.000 0.473 225 F N 5.027 125.020 119.950 0.071 0.000 2.361 225 F HA 0.318 4.845 4.527 0.000 0.000 0.364 225 F C -0.765 175.044 175.800 0.015 0.000 1.120 225 F CA -0.489 57.549 58.000 0.064 0.000 1.102 225 F CB 0.496 39.531 39.000 0.058 0.000 1.183 225 F HN 0.296 nan 8.300 nan 0.000 0.476 226 Y N 7.770 127.717 120.300 -0.588 0.000 2.445 226 Y HA 0.453 5.003 4.550 0.000 0.000 0.332 226 Y C -1.433 174.290 175.900 -0.295 0.000 1.037 226 Y CA -0.601 57.172 58.100 -0.545 0.000 1.296 226 Y CB 0.192 38.079 38.460 -0.955 0.000 1.099 226 Y HN 0.820 nan 8.280 nan 0.000 0.496 227 H N 2.163 120.790 119.070 -0.738 0.000 2.935 227 H HA 0.637 5.193 4.556 0.000 0.000 0.297 227 H C -1.634 173.486 175.328 -0.346 0.000 1.423 227 H CA -1.089 54.587 56.048 -0.619 0.000 1.161 227 H CB 0.999 30.350 29.762 -0.685 0.000 1.841 227 H HN 0.432 nan 8.280 nan 0.000 0.506 228 N N -0.327 118.372 118.700 -0.002 0.000 3.316 228 N HA 0.151 4.891 4.740 0.000 0.000 0.300 228 N C -0.114 175.421 175.510 0.041 0.000 1.567 228 N CA -0.756 52.252 53.050 -0.070 0.000 0.821 228 N CB 0.540 38.976 38.487 -0.085 0.000 1.748 228 N HN 0.758 nan 8.380 nan 0.000 0.603 229 I N -0.197 120.310 120.570 -0.106 0.000 2.567 229 I HA -0.170 4.000 4.170 0.000 0.000 0.257 229 I C 0.286 176.320 176.117 -0.139 0.000 1.184 229 I CA 1.508 62.662 61.300 -0.243 0.000 1.451 229 I CB 0.008 37.677 38.000 -0.551 0.000 1.089 229 I HN 0.385 nan 8.210 nan 0.000 0.441 230 D N 0.265 120.609 120.400 -0.093 0.000 2.301 230 D HA 0.073 4.714 4.640 0.000 0.000 0.206 230 D C 0.694 176.963 176.300 -0.052 0.000 0.979 230 D CA 0.460 54.403 54.000 -0.094 0.000 0.874 230 D CB 0.308 41.035 40.800 -0.121 0.000 0.968 230 D HN 0.260 nan 8.370 nan 0.000 0.510 231 R N -0.146 120.376 120.500 0.037 0.000 2.561 231 R HA 0.581 4.921 4.340 0.000 0.000 0.266 231 R C -2.079 174.346 176.300 0.208 0.000 1.091 231 R CA -0.505 55.649 56.100 0.091 0.000 0.927 231 R CB 1.809 32.124 30.300 0.025 0.000 1.240 231 R HN -0.078 nan 8.270 nan 0.000 0.449 232 A N 2.864 125.745 122.820 0.101 0.000 2.375 232 A HA 0.334 4.654 4.320 0.000 0.000 0.295 232 A C -0.764 176.792 177.584 -0.047 0.000 1.066 232 A CA -0.694 51.350 52.037 0.011 0.000 0.722 232 A CB 1.541 20.464 19.000 -0.128 0.000 1.206 232 A HN 0.810 nan 8.150 nan 0.000 0.435 233 D N 0.905 121.247 120.400 -0.097 0.000 2.355 233 D HA 0.225 4.865 4.640 0.000 0.000 0.218 233 D C -0.013 176.130 176.300 -0.262 0.000 1.004 233 D CA 1.561 55.498 54.000 -0.105 0.000 0.880 233 D CB -0.120 40.693 40.800 0.021 0.000 0.911 233 D HN 0.553 nan 8.370 nan 0.000 0.528 234 F N -1.155 118.547 119.950 -0.412 0.000 2.779 234 F HA 0.511 5.039 4.527 0.000 0.000 0.316 234 F C -1.094 174.438 175.800 -0.445 0.000 1.164 234 F CA -1.700 55.892 58.000 -0.679 0.000 0.924 234 F CB 1.022 39.145 39.000 -1.463 0.000 1.348 234 F HN -0.341 nan 8.300 nan 0.000 0.467 235 R N 0.356 120.756 120.500 -0.165 0.000 2.750 235 R HA 0.498 4.838 4.340 0.000 0.000 0.281 235 R C -1.923 174.418 176.300 0.068 0.000 0.972 235 R CA -0.650 55.371 56.100 -0.132 0.000 0.912 235 R CB 1.745 31.812 30.300 -0.389 0.000 1.187 235 R HN 0.901 nan 8.270 nan 0.000 0.464 236 W N 3.359 124.654 121.300 -0.008 0.000 2.308 236 W HA 0.292 4.952 4.660 0.000 0.000 0.324 236 W C 0.601 177.154 176.519 0.056 0.000 1.387 236 W CA 0.272 57.656 57.345 0.066 0.000 1.250 236 W CB 1.018 30.572 29.460 0.156 0.000 1.257 236 W HN 0.938 nan 8.180 nan 0.000 0.554 237 G N 3.651 112.217 108.800 -0.390 0.000 3.186 237 G HA2 0.294 4.254 3.960 0.000 0.000 0.214 237 G HA3 0.294 4.254 3.960 0.000 0.000 0.214 237 G C 1.098 175.583 174.900 -0.692 0.000 1.222 237 G CA 0.265 45.112 45.100 -0.421 0.000 0.921 237 G HN 1.635 nan 8.290 nan 0.000 0.504 238 G N -1.114 106.870 108.800 -1.359 0.000 2.175 238 G HA2 -0.079 3.881 3.960 0.000 0.000 0.244 238 G HA3 -0.079 3.881 3.960 0.000 0.000 0.244 238 G C 0.387 174.669 174.900 -1.029 0.000 0.982 238 G CA 0.679 45.092 45.100 -1.144 0.000 0.641 238 G HN 1.871 nan 8.290 nan 0.000 0.527 239 S N -1.636 113.478 115.700 -0.977 0.000 2.611 239 S HA 0.638 5.108 4.470 0.000 0.000 0.268 239 S C -0.527 174.269 174.600 0.325 0.000 1.156 239 S CA -0.183 57.976 58.200 -0.068 0.000 0.817 239 S CB 1.554 64.739 63.200 -0.026 0.000 1.122 239 S HN 0.192 nan 8.310 nan 0.000 0.466 240 E N 1.009 121.541 120.200 0.554 0.000 2.511 240 E HA 0.169 4.519 4.350 0.000 0.000 0.214 240 E C 0.517 177.390 176.600 0.455 0.000 1.062 240 E CA 0.179 56.979 56.400 0.665 0.000 1.213 240 E CB 0.221 30.475 29.700 0.924 0.000 1.214 240 E HN 0.779 nan 8.360 nan 0.000 0.441 241 T N -3.107 111.603 114.554 0.260 0.000 3.081 241 T HA 0.155 4.505 4.350 0.000 0.000 0.250 241 T C 1.573 176.320 174.700 0.078 0.000 1.100 241 T CA 0.332 62.524 62.100 0.154 0.000 1.038 241 T CB 0.320 69.231 68.868 0.072 0.000 0.962 241 T HN 0.269 nan 8.240 nan 0.000 0.516 242 G N 1.586 110.455 108.800 0.114 0.000 2.160 242 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 242 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 242 G C 0.182 175.087 174.900 0.009 0.000 1.008 242 G CA 0.604 45.742 45.100 0.064 0.000 0.724 242 G HN 1.314 nan 8.290 nan 0.000 0.514 243 T N -3.535 111.017 114.554 -0.003 0.000 2.883 243 T HA 0.882 5.233 4.350 0.000 0.000 0.296 243 T C -0.007 174.653 174.700 -0.068 0.000 1.117 243 T CA -0.070 62.007 62.100 -0.039 0.000 1.006 243 T CB 2.809 71.653 68.868 -0.041 0.000 1.191 243 T HN 1.668 nan 8.240 nan 0.000 0.508 244 V N -1.565 118.300 119.914 -0.083 0.000 3.158 244 V HA 0.817 4.938 4.120 0.000 0.000 0.315 244 V C -0.417 175.595 176.094 -0.137 0.000 1.148 244 V CA -1.160 61.062 62.300 -0.129 0.000 1.042 244 V CB 1.586 33.338 31.823 -0.119 0.000 1.101 244 V HN 0.998 nan 8.190 nan 0.000 0.448 245 E N -0.154 119.895 120.200 -0.251 0.000 2.561 245 E HA 0.446 4.796 4.350 0.000 0.000 0.254 245 E C -1.686 174.813 176.600 -0.168 0.000 1.213 245 E CA -0.231 56.000 56.400 -0.281 0.000 0.995 245 E CB 1.581 30.910 29.700 -0.617 0.000 1.233 245 E HN 0.796 nan 8.360 nan 0.000 0.556 246 Y N 0.790 121.018 120.300 -0.120 0.000 2.406 246 Y HA 0.290 4.840 4.550 0.000 0.000 0.340 246 Y C -2.306 173.694 175.900 0.166 0.000 0.975 246 Y CA -2.096 55.992 58.100 -0.020 0.000 1.056 246 Y CB 1.592 40.029 38.460 -0.039 0.000 1.210 246 Y HN 0.271 nan 8.280 nan 0.000 0.448 247 P HA 0.159 nan 4.420 nan 0.000 0.272 247 P C -1.124 175.769 177.300 -0.677 0.000 1.230 247 P CA -0.173 62.130 63.100 -1.328 0.000 0.788 247 P CB 1.212 32.291 31.700 -1.034 0.000 0.949 248 C N 3.301 122.117 119.300 -0.806 0.000 2.407 248 C HA 0.553 5.013 4.460 0.000 0.000 0.328 248 C C -0.945 173.775 174.990 -0.450 0.000 1.137 248 C CA -0.556 58.211 59.018 -0.419 0.000 1.390 248 C CB -1.281 26.344 27.740 -0.192 0.000 1.989 248 C HN 0.596 nan 8.230 nan 0.000 0.432 249 W N 3.854 125.143 121.300 -0.019 0.000 2.509 249 W HA 0.443 5.103 4.660 0.000 0.000 0.351 249 W C 1.165 177.626 176.519 -0.096 0.000 1.107 249 W CA -0.700 56.619 57.345 -0.044 0.000 1.264 249 W CB 1.191 30.630 29.460 -0.034 0.000 1.312 249 W HN 0.535 nan 8.180 nan 0.000 0.608 250 S N -0.091 115.598 115.700 -0.018 0.000 2.478 250 S HA -0.053 4.418 4.470 0.000 0.000 0.222 250 S C 0.795 175.105 174.600 -0.484 0.000 1.008 250 S CA 0.463 58.416 58.200 -0.413 0.000 0.928 250 S CB -0.380 62.165 63.200 -1.091 0.000 0.781 250 S HN 0.581 nan 8.310 nan 0.000 0.518 251 T N 0.085 114.498 114.554 -0.234 0.000 2.899 251 T HA 0.596 4.946 4.350 0.000 0.000 0.295 251 T C -0.686 174.142 174.700 0.214 0.000 1.033 251 T CA -0.327 61.754 62.100 -0.032 0.000 1.084 251 T CB 0.796 69.664 68.868 0.001 0.000 0.979 251 T HN 0.067 nan 8.240 nan 0.000 0.532 252 F N 2.247 122.219 119.950 0.038 0.000 2.641 252 F HA 0.460 4.987 4.527 0.000 0.000 0.308 252 F C -2.196 173.705 175.800 0.167 0.000 1.105 252 F CA -2.242 55.808 58.000 0.083 0.000 0.964 252 F CB 2.457 41.500 39.000 0.072 0.000 1.294 252 F HN 0.352 nan 8.300 nan 0.000 0.442 253 P HA 0.006 nan 4.420 nan 0.000 0.229 253 P C -0.296 177.125 177.300 0.202 0.000 1.160 253 P CA 1.061 64.157 63.100 -0.008 0.000 0.777 253 P CB 0.503 32.092 31.700 -0.184 0.000 0.814 254 V N -5.289 114.726 119.914 0.169 0.000 3.114 254 V HA 0.520 4.641 4.120 0.000 0.000 0.308 254 V C -2.557 173.468 176.094 -0.115 0.000 1.168 254 V CA -2.511 59.742 62.300 -0.077 0.000 1.015 254 V CB 1.780 33.583 31.823 -0.034 0.000 1.050 254 V HN -0.342 nan 8.190 nan 0.000 0.433 255 P HA 0.201 nan 4.420 nan 0.000 0.258 255 P C 0.197 177.462 177.300 -0.059 0.000 1.403 255 P CA 0.328 63.253 63.100 -0.291 0.000 0.826 255 P CB -0.508 30.907 31.700 -0.474 0.000 1.414 256 C N -3.219 116.095 119.300 0.025 0.000 3.336 256 C HA 0.679 5.139 4.460 0.000 0.000 0.339 256 C C 1.311 176.363 174.990 0.104 0.000 1.468 256 C CA -0.154 58.889 59.018 0.042 0.000 1.287 256 C CB 1.465 29.238 27.740 0.055 0.000 1.682 256 C HN 0.111 nan 8.230 nan 0.000 0.451 257 S N -1.101 114.623 115.700 0.042 0.000 2.578 257 S HA 0.189 4.659 4.470 0.000 0.000 0.231 257 S C 0.262 174.971 174.600 0.182 0.000 0.994 257 S CA 0.043 58.285 58.200 0.070 0.000 0.956 257 S CB -0.670 62.435 63.200 -0.158 0.000 0.870 257 S HN 0.943 nan 8.310 nan 0.000 0.494 258 H N 3.493 122.633 119.070 0.117 0.000 2.803 258 H HA 0.070 4.626 4.556 0.000 0.000 0.330 258 H C 1.743 177.131 175.328 0.100 0.000 1.057 258 H CA 0.748 56.864 56.048 0.114 0.000 1.458 258 H CB 0.582 30.354 29.762 0.017 0.000 1.470 258 H HN 0.545 nan 8.280 nan 0.000 0.560 259 H N 4.170 123.252 119.070 0.021 0.000 2.457 259 H HA -0.086 4.470 4.556 0.000 0.000 0.297 259 H C 0.729 176.176 175.328 0.199 0.000 1.092 259 H CA 1.010 57.122 56.048 0.106 0.000 1.309 259 H CB 0.194 29.977 29.762 0.033 0.000 1.382 259 H HN 0.472 nan 8.280 nan 0.000 0.535 260 K N 0.170 120.450 120.400 -0.200 0.000 2.432 260 K HA 0.052 4.372 4.320 0.000 0.000 0.196 260 K C 1.895 178.461 176.600 -0.057 0.000 1.038 260 K CA 0.107 56.295 56.287 -0.165 0.000 0.986 260 K CB 0.457 32.802 32.500 -0.259 0.000 0.782 260 K HN 0.182 nan 8.250 nan 0.000 0.485 261 R N 0.221 120.730 120.500 0.014 0.000 2.225 261 R HA 0.220 4.560 4.340 0.000 0.000 0.194 261 R C 0.806 177.117 176.300 0.018 0.000 0.957 261 R CA 0.112 56.209 56.100 -0.004 0.000 1.042 261 R CB 0.197 30.496 30.300 -0.001 0.000 1.004 261 R HN 0.093 nan 8.270 nan 0.000 0.509 262 I N 2.395 122.999 120.570 0.057 0.000 2.588 262 I HA -0.029 4.141 4.170 0.000 0.000 0.283 262 I C 1.165 177.294 176.117 0.020 0.000 1.119 262 I CA -0.094 61.227 61.300 0.034 0.000 1.419 262 I CB 0.513 38.555 38.000 0.070 0.000 1.394 262 I HN -0.102 nan 8.210 nan 0.000 0.562 263 E N 4.479 124.675 120.200 -0.006 0.000 2.502 263 E HA -0.069 4.281 4.350 0.000 0.000 0.261 263 E C 1.133 177.742 176.600 0.014 0.000 0.974 263 E CA 0.601 57.000 56.400 -0.002 0.000 0.936 263 E CB 1.081 30.771 29.700 -0.015 0.000 0.926 263 E HN 0.834 nan 8.360 nan 0.000 0.459 264 S N 2.794 118.506 115.700 0.021 0.000 2.440 264 S HA -0.196 4.274 4.470 0.000 0.000 0.238 264 S C 1.753 176.371 174.600 0.030 0.000 1.010 264 S CA 1.900 60.120 58.200 0.034 0.000 0.972 264 S CB -0.229 62.990 63.200 0.031 0.000 0.774 264 S HN 0.523 nan 8.310 nan 0.000 0.501 265 S N -0.177 115.534 115.700 0.017 0.000 2.528 265 S HA 0.272 4.742 4.470 0.000 0.000 0.219 265 S C 0.571 175.179 174.600 0.014 0.000 0.985 265 S CA -0.384 57.825 58.200 0.015 0.000 0.914 265 S CB -0.261 62.942 63.200 0.005 0.000 0.776 265 S HN 0.322 nan 8.310 nan 0.000 0.526 266 I N 3.391 123.968 120.570 0.012 0.000 2.634 266 I HA 0.216 4.386 4.170 0.000 0.000 0.284 266 I C 0.338 176.474 176.117 0.032 0.000 1.124 266 I CA -0.368 60.937 61.300 0.009 0.000 1.417 266 I CB 0.382 38.375 38.000 -0.011 0.000 1.396 266 I HN 0.235 nan 8.210 nan 0.000 0.571 267 D N 6.160 126.580 120.400 0.033 0.000 2.359 267 D HA 0.055 4.695 4.640 0.000 0.000 0.250 267 D C 0.995 177.337 176.300 0.071 0.000 1.264 267 D CA 0.022 54.053 54.000 0.053 0.000 0.911 267 D CB 0.749 41.578 40.800 0.048 0.000 1.056 267 D HN 0.443 nan 8.370 nan 0.000 0.499 268 Q N 2.708 122.561 119.800 0.090 0.000 2.124 268 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 268 Q C 2.007 178.092 176.000 0.142 0.000 0.977 268 Q CA 0.876 56.752 55.803 0.122 0.000 0.850 268 Q CB 0.325 29.154 28.738 0.151 0.000 0.901 268 Q HN 0.603 nan 8.270 nan 0.000 0.429 269 L N 0.780 122.077 121.223 0.123 0.000 2.083 269 L HA -0.192 4.148 4.340 0.000 0.000 0.209 269 L C 2.376 179.304 176.870 0.097 0.000 1.083 269 L CA 0.882 55.784 54.840 0.104 0.000 0.752 269 L CB -0.276 41.835 42.059 0.087 0.000 0.899 269 L HN 0.219 nan 8.230 nan 0.000 0.433 270 E N -0.128 120.143 120.200 0.118 0.000 2.110 270 E HA -0.240 4.110 4.350 0.000 0.000 0.193 270 E C 2.095 178.825 176.600 0.216 0.000 0.988 270 E CA 1.068 57.577 56.400 0.182 0.000 0.804 270 E CB -0.307 29.481 29.700 0.147 0.000 0.745 270 E HN 0.293 nan 8.360 nan 0.000 0.458 271 L N 0.854 122.172 121.223 0.159 0.000 2.046 271 L HA -0.129 4.211 4.340 0.000 0.000 0.208 271 L C 2.222 179.276 176.870 0.308 0.000 1.077 271 L CA 1.367 56.310 54.840 0.171 0.000 0.747 271 L CB -0.516 41.568 42.059 0.042 0.000 0.896 271 L HN 0.051 nan 8.230 nan 0.000 0.432 272 L N -0.734 120.644 121.223 0.258 0.000 2.046 272 L HA -0.220 4.120 4.340 0.000 0.000 0.208 272 L C 2.532 179.424 176.870 0.038 0.000 1.077 272 L CA 1.482 56.429 54.840 0.178 0.000 0.747 272 L CB -0.576 41.526 42.059 0.072 0.000 0.896 272 L HN 0.230 nan 8.230 nan 0.000 0.432 273 K N -1.368 119.020 120.400 -0.020 0.000 2.217 273 K HA -0.087 4.234 4.320 0.000 0.000 0.202 273 K C 1.769 178.215 176.600 -0.257 0.000 1.051 273 K CA 0.856 57.038 56.287 -0.175 0.000 0.952 273 K CB 0.049 32.417 32.500 -0.221 0.000 0.736 273 K HN 0.420 nan 8.250 nan 0.000 0.453 274 H N -1.319 117.783 119.070 0.053 0.000 2.927 274 H HA 0.157 4.713 4.556 0.000 0.000 0.255 274 H C 1.056 176.493 175.328 0.181 0.000 0.974 274 H CA 0.730 56.814 56.048 0.059 0.000 1.199 274 H CB 1.055 30.864 29.762 0.078 0.000 1.447 274 H HN 0.285 nan 8.280 nan 0.000 0.467 275 G N 1.573 110.589 108.800 0.361 0.000 2.750 275 G HA2 -0.245 3.716 3.960 0.000 0.000 0.228 275 G HA3 -0.245 3.716 3.960 0.000 0.000 0.228 275 G C -0.858 174.231 174.900 0.314 0.000 1.367 275 G CA 0.085 45.441 45.100 0.426 0.000 0.871 275 G HN 0.385 nan 8.290 nan 0.000 0.560 276 D N -0.328 120.178 120.400 0.175 0.000 2.476 276 D HA 0.368 5.008 4.640 0.000 0.000 0.251 276 D C 1.441 177.611 176.300 -0.215 0.000 1.291 276 D CA -0.019 53.952 54.000 -0.049 0.000 0.939 276 D CB 0.886 41.603 40.800 -0.137 0.000 1.221 276 D HN 0.712 nan 8.370 nan 0.000 0.567 277 K N 2.497 122.519 120.400 -0.631 0.000 2.211 277 K HA -0.125 4.195 4.320 0.000 0.000 0.204 277 K C 0.396 176.708 176.600 -0.479 0.000 1.047 277 K CA 0.966 56.657 56.287 -0.992 0.000 0.935 277 K CB 0.069 31.511 32.500 -1.763 0.000 0.728 277 K HN 0.123 nan 8.250 nan 0.000 0.452 278 N N 1.110 119.622 118.700 -0.313 0.000 2.280 278 N HA 0.049 4.789 4.740 0.000 0.000 0.192 278 N C 0.354 175.791 175.510 -0.121 0.000 1.109 278 N CA 0.472 53.406 53.050 -0.192 0.000 0.855 278 N CB 0.674 39.062 38.487 -0.165 0.000 0.974 278 N HN 0.334 nan 8.380 nan 0.000 0.482 279 G N 0.263 109.004 108.800 -0.098 0.000 2.491 279 G HA2 0.030 3.990 3.960 0.000 0.000 0.242 279 G HA3 0.030 3.990 3.960 0.000 0.000 0.242 279 G C 0.797 175.682 174.900 -0.025 0.000 1.266 279 G CA -0.367 44.717 45.100 -0.026 0.000 0.844 279 G HN 0.189 nan 8.290 nan 0.000 0.571 280 R N 0.493 120.934 120.500 -0.097 0.000 2.300 280 R HA 0.089 4.429 4.340 0.000 0.000 0.199 280 R C -0.420 175.624 176.300 -0.427 0.000 0.920 280 R CA 0.295 56.216 56.100 -0.298 0.000 1.046 280 R CB 0.216 30.239 30.300 -0.462 0.000 0.984 280 R HN 0.598 nan 8.270 nan 0.000 0.493 281 Y N -0.912 119.482 120.300 0.157 0.000 2.387 281 Y HA 0.200 4.750 4.550 0.000 0.000 0.336 281 Y C -0.149 175.914 175.900 0.271 0.000 1.067 281 Y CA -1.289 56.938 58.100 0.211 0.000 1.114 281 Y CB 0.969 39.542 38.460 0.189 0.000 1.208 281 Y HN 0.022 nan 8.280 nan 0.000 0.458 282 W N 4.862 126.309 121.300 0.245 0.000 2.316 282 W HA 0.524 5.185 4.660 0.000 0.000 0.339 282 W C -1.487 175.119 176.519 0.146 0.000 1.002 282 W CA -0.596 56.862 57.345 0.188 0.000 1.465 282 W CB 0.914 30.461 29.460 0.145 0.000 1.300 282 W HN 0.276 nan 8.180 nan 0.000 0.378 283 V N 8.382 128.252 119.914 -0.075 0.000 2.384 283 V HA 0.143 4.263 4.120 0.000 0.000 0.257 283 V C -1.873 174.042 176.094 -0.298 0.000 0.969 283 V CA -1.421 60.777 62.300 -0.171 0.000 0.910 283 V CB 0.754 32.415 31.823 -0.270 0.000 1.150 283 V HN 0.317 nan 8.190 nan 0.000 0.481 284 P HA 0.322 nan 4.420 nan 0.000 0.272 284 P C 0.127 177.392 177.300 -0.059 0.000 1.230 284 P CA 0.183 63.188 63.100 -0.158 0.000 0.788 284 P CB 1.288 32.995 31.700 0.011 0.000 0.949 288 D N -0.136 120.466 120.400 0.337 0.000 2.609 288 D HA 0.831 5.471 4.640 0.000 0.000 0.239 288 D C -0.729 175.848 176.300 0.462 0.000 1.229 288 D CA -0.062 54.225 54.000 0.479 0.000 0.808 288 D CB 1.840 43.078 40.800 0.729 0.000 1.448 288 D HN 0.921 nan 8.370 nan 0.000 0.433 289 T N -0.422 114.337 114.554 0.343 0.000 3.087 289 T HA 0.512 4.862 4.350 0.000 0.000 0.351 289 T C -3.098 171.324 174.700 -0.463 0.000 1.520 289 T CA -1.134 60.975 62.100 0.015 0.000 1.111 289 T CB 1.579 70.487 68.868 0.065 0.000 1.353 289 T HN 0.284 nan 8.240 nan 0.000 0.481 290 P HA 0.200 nan 4.420 nan 0.000 0.271 290 P C 0.826 177.863 177.300 -0.438 0.000 1.218 290 P CA -0.522 61.931 63.100 -1.079 0.000 0.780 290 P CB 0.600 31.470 31.700 -1.384 0.000 0.901 291 L N 3.193 124.229 121.223 -0.311 0.000 2.093 291 L HA -0.045 4.296 4.340 0.000 0.000 0.208 291 L C 1.236 177.952 176.870 -0.256 0.000 1.085 291 L CA 1.625 56.376 54.840 -0.148 0.000 0.755 291 L CB -0.651 41.323 42.059 -0.142 0.000 0.904 291 L HN 0.244 nan 8.230 nan 0.000 0.435 292 R N -0.090 120.185 120.500 -0.375 0.000 3.701 292 R HA 0.269 4.609 4.340 0.000 0.000 0.210 292 R C 0.666 176.638 176.300 -0.546 0.000 1.598 292 R CA 0.481 56.333 56.100 -0.414 0.000 1.427 292 R CB -0.371 29.729 30.300 -0.332 0.000 1.339 292 R HN 0.406 nan 8.270 nan 0.000 0.720 293 G N -0.218 108.067 108.800 -0.857 0.000 3.596 293 G HA2 0.238 4.198 3.960 0.000 0.000 0.274 293 G HA3 0.238 4.198 3.960 0.000 0.000 0.274 293 G C 0.215 174.528 174.900 -0.977 0.000 1.007 293 G CA -0.056 44.496 45.100 -0.915 0.000 0.825 293 G HN 0.459 nan 8.290 nan 0.000 0.508 294 A N 0.190 122.516 122.820 -0.824 0.000 2.252 294 A HA 0.585 4.905 4.320 0.000 0.000 0.305 294 A C 0.936 178.399 177.584 -0.201 0.000 1.097 294 A CA -0.325 51.471 52.037 -0.401 0.000 0.849 294 A CB 0.266 19.108 19.000 -0.263 0.000 1.142 294 A HN 0.308 nan 8.150 nan 0.000 0.499 295 N N -0.676 117.965 118.700 -0.098 0.000 2.725 295 N HA -0.212 4.528 4.740 0.000 0.000 0.249 295 N C 0.832 176.306 175.510 -0.060 0.000 1.103 295 N CA 2.324 55.334 53.050 -0.066 0.000 0.707 295 N CB -1.486 36.954 38.487 -0.079 0.000 1.043 295 N HN 2.131 nan 8.380 nan 0.000 0.553 296 G N -1.675 107.097 108.800 -0.047 0.000 2.175 296 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 296 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 296 G C 0.188 175.068 174.900 -0.034 0.000 0.982 296 G CA 0.491 45.574 45.100 -0.028 0.000 0.641 296 G HN 0.431 nan 8.290 nan 0.000 0.527 297 R N -0.386 120.070 120.500 -0.073 0.000 2.607 297 R HA 0.714 5.055 4.340 0.000 0.000 0.261 297 R C -0.457 175.817 176.300 -0.043 0.000 1.051 297 R CA -0.540 55.515 56.100 -0.075 0.000 1.110 297 R CB 1.020 31.236 30.300 -0.141 0.000 1.158 297 R HN 0.460 nan 8.270 nan 0.000 0.543 298 H N 0.360 119.333 119.070 -0.162 0.000 2.826 298 H HA 0.174 4.730 4.556 0.000 0.000 0.255 298 H C -1.328 173.867 175.328 -0.223 0.000 1.427 298 H CA -0.120 55.809 56.048 -0.198 0.000 1.521 298 H CB 0.202 29.918 29.762 -0.078 0.000 1.934 298 H HN 0.298 nan 8.280 nan 0.000 0.644 299 E N 2.592 122.539 120.200 -0.422 0.000 2.114 299 E HA 0.050 4.400 4.350 0.000 0.000 0.266 299 E C -0.135 176.200 176.600 -0.442 0.000 0.896 299 E CA -0.419 55.810 56.400 -0.285 0.000 0.750 299 E CB 0.546 30.127 29.700 -0.199 0.000 1.121 299 E HN 0.700 nan 8.360 nan 0.000 0.413 300 W N 1.668 122.777 121.300 -0.318 0.000 2.658 300 W HA 0.103 4.763 4.660 0.000 0.000 0.263 300 W C 0.299 176.388 176.519 -0.717 0.000 1.274 300 W CA 0.001 56.966 57.345 -0.634 0.000 1.343 300 W CB 0.293 29.147 29.460 -1.010 0.000 1.106 300 W HN 0.341 nan 8.180 nan 0.000 0.615 301 F N -1.351 118.497 119.950 -0.170 0.000 2.507 301 F HA 0.288 4.816 4.527 0.000 0.000 0.327 301 F C -0.052 175.713 175.800 -0.058 0.000 1.068 301 F CA -1.804 56.127 58.000 -0.114 0.000 0.965 301 F CB 0.423 39.305 39.000 -0.197 0.000 1.192 301 F HN -0.327 nan 8.300 nan 0.000 0.476 302 W N 2.898 124.249 121.300 0.084 0.000 2.251 302 W HA 0.355 5.015 4.660 0.000 0.000 0.327 302 W C -0.715 175.806 176.519 0.004 0.000 1.361 302 W CA 0.190 57.529 57.345 -0.011 0.000 1.234 302 W CB 0.345 29.768 29.460 -0.062 0.000 1.212 302 W HN 0.500 nan 8.180 nan 0.000 0.557 303 E N 5.894 125.585 120.200 -0.849 0.000 2.408 303 E HA 0.322 4.673 4.350 0.000 0.000 0.275 303 E C -2.451 173.301 176.600 -1.414 0.000 0.935 303 E CA -2.291 53.674 56.400 -0.724 0.000 0.775 303 E CB 1.900 31.410 29.700 -0.316 0.000 1.277 303 E HN 0.094 nan 8.360 nan 0.000 0.455 304 P HA 0.025 nan 4.420 nan 0.000 0.269 304 P C -0.784 176.272 177.300 -0.406 0.000 1.215 304 P CA 0.198 62.956 63.100 -0.571 0.000 0.780 304 P CB 0.302 31.920 31.700 -0.136 0.000 0.898 305 D N 0.162 120.400 120.400 -0.270 0.000 2.870 305 D HA -0.156 4.484 4.640 0.000 0.000 0.228 305 D C -0.236 175.937 176.300 -0.212 0.000 1.147 305 D CA 0.845 54.741 54.000 -0.174 0.000 0.757 305 D CB -1.285 39.445 40.800 -0.118 0.000 1.091 305 D HN 0.467 nan 8.370 nan 0.000 0.429 306 D N -0.248 119.969 120.400 -0.306 0.000 2.402 306 D HA 0.050 4.690 4.640 0.000 0.000 0.216 306 D C 1.618 177.796 176.300 -0.204 0.000 1.128 306 D CA -0.011 53.822 54.000 -0.277 0.000 0.833 306 D CB 0.380 40.957 40.800 -0.371 0.000 0.971 306 D HN 0.215 nan 8.370 nan 0.000 0.503 307 E N 0.450 120.567 120.200 -0.138 0.000 2.118 307 E HA -0.099 4.251 4.350 0.000 0.000 0.195 307 E C 1.183 177.736 176.600 -0.078 0.000 0.992 307 E CA 0.904 57.261 56.400 -0.072 0.000 0.804 307 E CB -0.006 29.683 29.700 -0.019 0.000 0.741 307 E HN 0.116 nan 8.360 nan 0.000 0.458 308 N N 0.357 119.005 118.700 -0.087 0.000 2.322 308 N HA 0.040 4.781 4.740 0.000 0.000 0.194 308 N C 0.043 175.490 175.510 -0.105 0.000 1.126 308 N CA 0.119 53.122 53.050 -0.078 0.000 0.845 308 N CB 0.358 38.809 38.487 -0.061 0.000 0.976 308 N HN 0.103 nan 8.380 nan 0.000 0.475 309 N N 0.824 119.437 118.700 -0.145 0.000 2.235 309 N HA 0.111 4.851 4.740 0.000 0.000 0.209 309 N C 0.506 175.863 175.510 -0.255 0.000 1.122 309 N CA -0.123 52.811 53.050 -0.194 0.000 0.845 309 N CB 0.832 39.195 38.487 -0.207 0.000 1.004 309 N HN 0.424 nan 8.380 nan 0.000 0.499 310 I N -1.510 118.947 120.570 -0.189 0.000 2.692 310 I HA 0.115 4.285 4.170 0.000 0.000 0.284 310 I C -0.059 175.977 176.117 -0.136 0.000 1.159 310 I CA -0.542 60.653 61.300 -0.175 0.000 1.423 310 I CB 0.113 38.056 38.000 -0.096 0.000 1.380 310 I HN -0.175 nan 8.210 nan 0.000 0.580 311 Y N 5.687 125.932 120.300 -0.092 0.000 2.610 311 Y HA 0.188 4.739 4.550 0.000 0.000 0.332 311 Y C -1.843 174.022 175.900 -0.058 0.000 1.201 311 Y CA -1.402 56.656 58.100 -0.071 0.000 1.465 311 Y CB -0.316 38.102 38.460 -0.071 0.000 1.283 311 Y HN 0.480 nan 8.280 nan 0.000 0.563 312 P HA -0.096 nan 4.420 nan 0.000 0.268 312 P C 0.739 178.063 177.300 0.039 0.000 1.208 312 P CA -0.156 62.982 63.100 0.063 0.000 0.777 312 P CB 0.691 32.422 31.700 0.051 0.000 0.875 313 L N 3.560 124.785 121.223 0.003 0.000 2.042 313 L HA -0.271 4.069 4.340 0.000 0.000 0.210 313 L C 2.416 179.269 176.870 -0.028 0.000 1.076 313 L CA 2.852 57.679 54.840 -0.022 0.000 0.749 313 L CB -1.844 40.193 42.059 -0.038 0.000 0.893 313 L HN 0.470 nan 8.230 nan 0.000 0.432 314 N N -1.859 116.830 118.700 -0.019 0.000 2.120 314 N HA -0.198 4.542 4.740 0.000 0.000 0.188 314 N C 1.755 177.249 175.510 -0.026 0.000 1.024 314 N CA 2.099 55.138 53.050 -0.020 0.000 0.852 314 N CB -1.363 37.117 38.487 -0.012 0.000 1.003 314 N HN 0.584 nan 8.380 nan 0.000 0.424 315 T N 0.730 115.265 114.554 -0.033 0.000 2.777 315 T HA 0.118 4.468 4.350 0.000 0.000 0.266 315 T C 1.213 175.821 174.700 -0.153 0.000 1.040 315 T CA 0.307 62.348 62.100 -0.097 0.000 1.141 315 T CB -0.250 68.555 68.868 -0.105 0.000 0.868 315 T HN 0.394 nan 8.240 nan 0.000 0.444 319 K N -0.224 120.163 120.400 -0.021 0.000 2.057 319 K HA -0.091 4.229 4.320 0.000 0.000 0.206 319 K C 1.925 178.539 176.600 0.023 0.000 1.050 319 K CA 1.406 57.674 56.287 -0.032 0.000 0.935 319 K CB -0.321 32.121 32.500 -0.096 0.000 0.715 319 K HN 0.227 nan 8.250 nan 0.000 0.439 320 Y N 2.598 122.871 120.300 -0.045 0.000 2.114 320 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 320 Y C 1.817 177.704 175.900 -0.022 0.000 1.165 320 Y CA 1.765 59.848 58.100 -0.028 0.000 1.148 320 Y CB -0.036 38.421 38.460 -0.005 0.000 0.972 320 Y HN 0.107 nan 8.280 nan 0.000 0.504 321 E N -0.246 119.999 120.200 0.076 0.000 2.204 321 E HA -0.160 4.190 4.350 0.000 0.000 0.194 321 E C 1.363 177.912 176.600 -0.085 0.000 0.989 321 E CA 1.082 57.476 56.400 -0.011 0.000 0.824 321 E CB -0.079 29.708 29.700 0.144 0.000 0.756 321 E HN 0.483 nan 8.360 nan 0.000 0.477 322 K N 0.086 120.448 120.400 -0.063 0.000 2.437 322 K HA 0.086 4.406 4.320 0.000 0.000 0.205 322 K C 1.068 177.621 176.600 -0.077 0.000 1.026 322 K CA 0.139 56.389 56.287 -0.062 0.000 1.153 322 K CB 0.735 33.212 32.500 -0.038 0.000 0.863 322 K HN 0.034 nan 8.250 nan 0.000 0.502 323 S N -1.717 113.907 115.700 -0.126 0.000 3.889 323 S HA 0.013 4.483 4.470 0.000 0.000 0.185 323 S C 1.732 176.224 174.600 -0.180 0.000 0.937 323 S CA -0.206 57.921 58.200 -0.122 0.000 0.985 323 S CB -0.363 62.780 63.200 -0.094 0.000 1.299 323 S HN -0.080 nan 8.310 nan 0.000 0.673 324 V N 2.911 122.631 119.914 -0.325 0.000 2.380 324 V HA -0.034 4.086 4.120 0.000 0.000 0.251 324 V C 2.557 178.453 176.094 -0.328 0.000 1.063 324 V CA 2.193 64.259 62.300 -0.390 0.000 1.055 324 V CB -1.476 29.900 31.823 -0.745 0.000 0.657 324 V HN 0.761 nan 8.190 nan 0.000 0.455 325 G N -0.741 107.842 108.800 -0.360 0.000 2.920 325 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 325 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 325 G C 1.239 176.068 174.900 -0.119 0.000 1.159 325 G CA -0.155 44.802 45.100 -0.239 0.000 0.784 325 G HN 0.479 nan 8.290 nan 0.000 0.535 326 R N -0.176 120.278 120.500 -0.077 0.000 2.690 326 R HA 0.153 4.493 4.340 0.000 0.000 0.419 326 R C 0.435 176.744 176.300 0.015 0.000 1.090 326 R CA -0.338 55.778 56.100 0.026 0.000 1.064 326 R CB 0.080 30.407 30.300 0.046 0.000 1.391 326 R HN 0.158 nan 8.270 nan 0.000 0.586 327 N N 0.837 119.543 118.700 0.010 0.000 2.754 327 N HA -0.196 4.544 4.740 0.000 0.000 0.248 327 N C -1.591 173.964 175.510 0.074 0.000 1.093 327 N CA 0.929 54.021 53.050 0.070 0.000 0.699 327 N CB -0.638 37.885 38.487 0.059 0.000 1.016 327 N HN 0.468 nan 8.380 nan 0.000 0.552 328 A N -0.565 122.261 122.820 0.010 0.000 2.393 328 A HA 0.698 5.018 4.320 0.000 0.000 0.306 328 A C 0.092 177.615 177.584 -0.102 0.000 1.050 328 A CA -0.279 51.759 52.037 0.002 0.000 0.724 328 A CB 1.236 20.231 19.000 -0.007 0.000 1.248 328 A HN 0.190 nan 8.150 nan 0.000 0.424 329 T N 2.163 116.583 114.554 -0.224 0.000 2.832 329 T HA 0.406 4.757 4.350 0.000 0.000 0.296 329 T C -0.233 174.350 174.700 -0.196 0.000 0.968 329 T CA 0.259 62.097 62.100 -0.437 0.000 1.107 329 T CB 0.313 68.437 68.868 -1.241 0.000 0.916 329 T HN 0.569 nan 8.240 nan 0.000 0.517 330 L N 5.528 126.673 121.223 -0.131 0.000 2.295 330 L HA 0.615 4.955 4.340 0.000 0.000 0.285 330 L C -0.935 175.938 176.870 0.006 0.000 1.035 330 L CA -0.312 54.515 54.840 -0.022 0.000 0.806 330 L CB 0.565 42.610 42.059 -0.023 0.000 1.214 330 L HN 0.585 nan 8.230 nan 0.000 0.426 331 I N 6.332 126.979 120.570 0.127 0.000 2.362 331 I HA 0.316 4.486 4.170 0.000 0.000 0.289 331 I C -0.693 175.542 176.117 0.196 0.000 0.994 331 I CA -0.562 60.845 61.300 0.179 0.000 1.158 331 I CB 1.405 39.646 38.000 0.402 0.000 1.315 331 I HN 0.473 nan 8.210 nan 0.000 0.451 332 L N 5.554 126.817 121.223 0.066 0.000 2.292 332 L HA 0.497 4.838 4.340 0.000 0.000 0.284 332 L C 0.792 177.683 176.870 0.035 0.000 1.065 332 L CA -0.520 54.336 54.840 0.026 0.000 0.806 332 L CB 1.230 43.246 42.059 -0.072 0.000 1.175 332 L HN 0.664 nan 8.230 nan 0.000 0.431 333 G N 4.855 113.682 108.800 0.045 0.000 2.356 333 G HA2 0.540 4.500 3.960 0.000 0.000 0.300 333 G HA3 0.540 4.500 3.960 0.000 0.000 0.300 333 G C -0.422 174.367 174.900 -0.186 0.000 1.107 333 G CA -0.404 44.746 45.100 0.082 0.000 0.960 333 G HN 0.367 nan 8.290 nan 0.000 0.418 334 L N 1.821 122.858 121.223 -0.310 0.000 2.334 334 L HA 0.678 5.018 4.340 0.000 0.000 0.272 334 L C 0.422 177.126 176.870 -0.276 0.000 1.020 334 L CA -0.942 53.669 54.840 -0.381 0.000 0.812 334 L CB 2.439 44.099 42.059 -0.665 0.000 1.264 334 L HN 0.569 nan 8.230 nan 0.000 0.439 335 T N -1.002 113.445 114.554 -0.178 0.000 3.068 335 T HA 0.442 4.792 4.350 0.000 0.000 0.364 335 T C -2.692 171.947 174.700 -0.102 0.000 1.161 335 T CA -2.012 60.042 62.100 -0.077 0.000 1.155 335 T CB 1.011 69.896 68.868 0.028 0.000 1.060 335 T HN 0.142 nan 8.240 nan 0.000 0.513 336 P HA 0.226 nan 4.420 nan 0.000 0.269 336 P C -0.129 177.006 177.300 -0.275 0.000 1.209 336 P CA -0.055 62.688 63.100 -0.595 0.000 0.776 336 P CB 0.595 31.425 31.700 -1.449 0.000 0.876 337 D N 2.752 122.890 120.400 -0.437 0.000 2.466 337 D HA 0.220 4.861 4.640 0.000 0.000 0.262 337 D C -2.104 173.739 176.300 -0.763 0.000 1.177 337 D CA -2.139 51.266 54.000 -0.992 0.000 1.035 337 D CB -0.749 39.319 40.800 -1.219 0.000 1.105 337 D HN 0.090 nan 8.370 nan 0.000 0.551 338 P HA -0.005 nan 4.420 nan 0.000 0.234 338 P C 1.000 178.104 177.300 -0.326 0.000 1.167 338 P CA 1.365 63.915 63.100 -0.916 0.000 0.763 338 P CB -0.067 31.148 31.700 -0.808 0.000 0.835 339 T N -5.274 109.118 114.554 -0.271 0.000 3.081 339 T HA 0.256 4.606 4.350 0.000 0.000 0.255 339 T C 1.444 176.163 174.700 0.032 0.000 1.113 339 T CA 0.657 62.710 62.100 -0.078 0.000 1.082 339 T CB -0.757 68.065 68.868 -0.078 0.000 0.939 339 T HN 0.177 nan 8.240 nan 0.000 0.506 340 G N 0.846 109.678 108.800 0.053 0.000 2.141 340 G HA2 -0.105 3.855 3.960 0.000 0.000 0.195 340 G HA3 -0.105 3.855 3.960 0.000 0.000 0.195 340 G C -0.320 174.795 174.900 0.358 0.000 1.012 340 G CA -0.012 45.229 45.100 0.236 0.000 0.696 340 G HN 0.635 nan 8.290 nan 0.000 0.508 341 L N 0.219 121.538 121.223 0.159 0.000 2.371 341 L HA 0.613 4.953 4.340 0.000 0.000 0.262 341 L C 0.474 177.317 176.870 -0.045 0.000 1.006 341 L CA -1.547 53.407 54.840 0.190 0.000 0.818 341 L CB 1.686 43.802 42.059 0.094 0.000 1.354 341 L HN -0.105 nan 8.230 nan 0.000 0.415 342 I N 2.720 123.272 120.570 -0.030 0.000 2.533 342 I HA 0.141 4.311 4.170 0.000 0.000 0.284 342 I C -1.953 174.159 176.117 -0.009 0.000 1.109 342 I CA -1.632 59.622 61.300 -0.076 0.000 1.412 342 I CB 0.560 38.555 38.000 -0.009 0.000 1.396 342 I HN 0.201 nan 8.210 nan 0.000 0.543 343 P HA 0.020 nan 4.420 nan 0.000 0.267 343 P C 0.524 177.839 177.300 0.025 0.000 1.200 343 P CA 0.034 63.156 63.100 0.036 0.000 0.772 343 P CB 0.707 32.474 31.700 0.112 0.000 0.855 344 A N 3.711 126.545 122.820 0.023 0.000 1.917 344 A HA -0.161 4.160 4.320 0.000 0.000 0.219 344 A C 2.329 179.917 177.584 0.006 0.000 1.182 344 A CA 2.345 54.390 52.037 0.014 0.000 0.633 344 A CB -1.829 17.178 19.000 0.013 0.000 0.819 344 A HN 0.644 nan 8.150 nan 0.000 0.448 345 G N -0.324 108.481 108.800 0.008 0.000 2.418 345 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 345 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 345 G C 1.072 175.964 174.900 -0.013 0.000 1.158 345 G CA 1.326 46.424 45.100 -0.004 0.000 0.771 345 G HN 0.523 nan 8.290 nan 0.000 0.545 346 D N 1.045 121.438 120.400 -0.011 0.000 2.104 346 D HA -0.009 4.631 4.640 0.000 0.000 0.194 346 D C 2.789 179.075 176.300 -0.023 0.000 0.994 346 D CA 1.449 55.434 54.000 -0.025 0.000 0.830 346 D CB -0.386 40.399 40.800 -0.025 0.000 0.959 346 D HN 0.314 nan 8.370 nan 0.000 0.452 347 A N 0.452 123.266 122.820 -0.010 0.000 1.908 347 A HA -0.270 4.050 4.320 0.000 0.000 0.218 347 A C 2.144 179.718 177.584 -0.018 0.000 1.181 347 A CA 1.960 53.992 52.037 -0.008 0.000 0.627 347 A CB -0.721 18.282 19.000 0.004 0.000 0.818 347 A HN 0.180 nan 8.150 nan 0.000 0.445 348 Q N -0.209 119.581 119.800 -0.017 0.000 2.079 348 Q HA -0.178 4.163 4.340 0.000 0.000 0.200 348 Q C 2.142 178.124 176.000 -0.029 0.000 0.974 348 Q CA 2.158 57.947 55.803 -0.022 0.000 0.840 348 Q CB -0.318 28.409 28.738 -0.018 0.000 0.898 348 Q HN 0.493 nan 8.270 nan 0.000 0.430 349 R N -0.103 120.379 120.500 -0.029 0.000 2.081 349 R HA -0.031 4.309 4.340 0.000 0.000 0.235 349 R C 2.120 178.395 176.300 -0.041 0.000 1.131 349 R CA 1.570 57.650 56.100 -0.032 0.000 0.960 349 R CB -0.767 29.517 30.300 -0.028 0.000 0.856 349 R HN 0.451 nan 8.270 nan 0.000 0.436 350 L N 0.475 121.673 121.223 -0.042 0.000 2.012 350 L HA -0.195 4.145 4.340 0.000 0.000 0.210 350 L C 2.629 179.466 176.870 -0.055 0.000 1.073 350 L CA 2.012 56.822 54.840 -0.050 0.000 0.748 350 L CB -0.555 41.477 42.059 -0.045 0.000 0.891 350 L HN 0.270 nan 8.230 nan 0.000 0.431 351 K N 0.589 120.961 120.400 -0.048 0.000 2.057 351 K HA -0.138 4.182 4.320 0.000 0.000 0.207 351 K C 0.772 177.336 176.600 -0.061 0.000 1.049 351 K CA 0.900 57.157 56.287 -0.051 0.000 0.931 351 K CB 0.027 32.502 32.500 -0.041 0.000 0.714 351 K HN 0.317 nan 8.250 nan 0.000 0.440 355 D N 0.959 121.292 120.400 -0.111 0.000 2.144 355 D HA -0.018 4.622 4.640 0.000 0.000 0.199 355 D C 2.082 178.297 176.300 -0.141 0.000 0.984 355 D CA 1.468 55.405 54.000 -0.106 0.000 0.834 355 D CB 0.185 40.934 40.800 -0.086 0.000 0.955 355 D HN 0.471 nan 8.370 nan 0.000 0.465 356 E N 0.338 120.437 120.200 -0.168 0.000 2.112 356 E HA -0.004 4.347 4.350 0.000 0.000 0.190 356 E C 2.075 178.496 176.600 -0.298 0.000 0.979 356 E CA 0.368 56.641 56.400 -0.212 0.000 0.814 356 E CB -0.210 29.379 29.700 -0.186 0.000 0.762 356 E HN 0.235 nan 8.360 nan 0.000 0.460 357 I N 0.923 121.308 120.570 -0.307 0.000 2.226 357 I HA -0.286 3.884 4.170 0.000 0.000 0.245 357 I C 1.838 177.820 176.117 -0.226 0.000 1.100 357 I CA 1.044 62.140 61.300 -0.340 0.000 1.374 357 I CB -0.364 37.373 38.000 -0.439 0.000 1.057 357 I HN 0.148 nan 8.210 nan 0.000 0.413 358 N N 0.640 119.237 118.700 -0.171 0.000 2.142 358 N HA -0.181 4.559 4.740 0.000 0.000 0.186 358 N C 1.895 177.313 175.510 -0.153 0.000 1.023 358 N CA 1.071 54.053 53.050 -0.114 0.000 0.852 358 N CB -0.432 38.007 38.487 -0.079 0.000 0.998 358 N HN 0.306 nan 8.380 nan 0.000 0.424 359 R N 1.144 121.526 120.500 -0.196 0.000 2.091 359 R HA -0.013 4.328 4.340 0.000 0.000 0.238 359 R C 2.038 178.151 176.300 -0.311 0.000 1.136 359 R CA 1.285 57.262 56.100 -0.206 0.000 0.959 359 R CB 0.102 30.285 30.300 -0.195 0.000 0.856 359 R HN 0.227 nan 8.270 nan 0.000 0.437 360 R N -1.297 118.872 120.500 -0.553 0.000 2.075 360 R HA -0.043 4.297 4.340 0.000 0.000 0.226 360 R C 1.181 176.892 176.300 -0.981 0.000 1.114 360 R CA 1.153 56.663 56.100 -0.983 0.000 0.972 360 R CB 0.086 29.299 30.300 -1.811 0.000 0.869 360 R HN 0.226 nan 8.270 nan 0.000 0.437 361 F N -0.689 119.049 119.950 -0.354 0.000 2.746 361 F HA 0.176 4.703 4.527 0.000 0.000 0.320 361 F C 1.895 177.650 175.800 -0.075 0.000 1.097 361 F CA -0.292 57.437 58.000 -0.451 0.000 1.195 361 F CB 0.257 38.976 39.000 -0.469 0.000 1.056 361 F HN -0.076 nan 8.300 nan 0.000 0.562 362 S N -1.646 114.112 115.700 0.097 0.000 2.436 362 S HA 0.037 4.507 4.470 0.000 0.000 0.228 362 S C 1.050 175.737 174.600 0.146 0.000 1.014 362 S CA 0.548 58.815 58.200 0.112 0.000 0.950 362 S CB -0.103 63.120 63.200 0.040 0.000 0.784 362 S HN 0.095 nan 8.310 nan 0.000 0.504 363 S N 3.584 119.385 115.700 0.168 0.000 2.542 363 S HA 0.529 4.999 4.470 0.000 0.000 0.245 363 S C -2.757 171.917 174.600 0.123 0.000 1.325 363 S CA -1.559 56.710 58.200 0.114 0.000 1.176 363 S CB 0.765 63.995 63.200 0.049 0.000 1.045 363 S HN 0.332 nan 8.310 nan 0.000 0.481 364 P HA 0.318 nan 4.420 nan 0.000 0.274 364 P C 1.011 178.161 177.300 -0.251 0.000 1.246 364 P CA -0.573 62.284 63.100 -0.404 0.000 0.795 364 P CB 0.781 32.127 31.700 -0.591 0.000 1.006 365 I N -0.180 120.213 120.570 -0.296 0.000 2.252 365 I HA -0.101 4.070 4.170 0.000 0.000 0.245 365 I C 1.265 177.289 176.117 -0.156 0.000 1.102 365 I CA 1.614 62.817 61.300 -0.162 0.000 1.385 365 I CB -0.269 37.654 38.000 -0.128 0.000 1.064 365 I HN 0.437 nan 8.210 nan 0.000 0.414 366 A N 0.020 122.708 122.820 -0.220 0.000 2.610 366 A HA 0.792 5.112 4.320 0.000 0.000 0.291 366 A C -0.805 176.641 177.584 -0.229 0.000 1.086 366 A CA -0.558 51.373 52.037 -0.176 0.000 0.677 366 A CB 1.648 20.567 19.000 -0.135 0.000 1.278 366 A HN 0.134 nan 8.150 nan 0.000 0.414 367 R N 0.208 120.614 120.500 -0.157 0.000 2.707 367 R HA 0.867 5.207 4.340 0.000 0.000 0.272 367 R C -1.982 174.278 176.300 -0.066 0.000 1.011 367 R CA -0.480 55.538 56.100 -0.137 0.000 0.893 367 R CB 1.638 31.887 30.300 -0.085 0.000 1.233 367 R HN 0.980 nan 8.270 nan 0.000 0.464 368 I N 1.427 121.985 120.570 -0.021 0.000 3.004 368 I HA 0.516 4.686 4.170 0.000 0.000 0.305 368 I C -1.560 174.611 176.117 0.088 0.000 1.312 368 I CA -0.420 60.906 61.300 0.045 0.000 0.992 368 I CB 2.527 40.575 38.000 0.080 0.000 1.282 368 I HN 0.957 nan 8.210 nan 0.000 0.449 369 S N 3.127 118.871 115.700 0.073 0.000 2.618 369 S HA 1.039 5.509 4.470 0.000 0.000 0.277 369 S C -0.667 173.963 174.600 0.050 0.000 1.138 369 S CA -0.232 58.007 58.200 0.065 0.000 0.844 369 S CB 2.074 65.300 63.200 0.044 0.000 1.127 369 S HN 1.348 nan 8.310 nan 0.000 0.474 370 G N 0.042 108.864 108.800 0.036 0.000 2.361 370 G HA2 0.387 4.347 3.960 0.000 0.000 0.299 370 G HA3 0.387 4.347 3.960 0.000 0.000 0.299 370 G C -2.048 172.859 174.900 0.012 0.000 1.544 370 G CA -0.893 44.221 45.100 0.024 0.000 0.860 370 G HN 0.693 nan 8.290 nan 0.000 0.610 371 Q N 0.717 120.522 119.800 0.009 0.000 2.810 371 Q HA 0.512 4.852 4.340 0.000 0.000 0.236 371 Q C -0.264 175.736 176.000 -0.000 0.000 1.278 371 Q CA -0.244 55.561 55.803 0.004 0.000 1.065 371 Q CB 0.720 29.460 28.738 0.005 0.000 1.364 371 Q HN 0.267 nan 8.270 nan 0.000 0.570 372 K N 0.094 120.490 120.400 -0.007 0.000 2.536 372 K HA 0.327 4.647 4.320 0.000 0.000 0.269 372 K C -0.150 176.435 176.600 -0.026 0.000 0.965 372 K CA -0.900 55.379 56.287 -0.013 0.000 0.860 372 K CB 1.651 34.145 32.500 -0.011 0.000 1.423 372 K HN 0.295 nan 8.250 nan 0.000 0.438 373 K N 0.093 120.476 120.400 -0.029 0.000 2.400 373 K HA 0.149 4.470 4.320 0.000 0.000 0.194 373 K C 0.486 177.048 176.600 -0.063 0.000 1.033 373 K CA 0.398 56.663 56.287 -0.037 0.000 1.021 373 K CB 0.673 33.158 32.500 -0.026 0.000 0.808 373 K HN 0.355 nan 8.250 nan 0.000 0.505 374 S N 0.624 116.284 115.700 -0.066 0.000 2.547 374 S HA 0.551 5.022 4.470 0.000 0.000 0.281 374 S C -1.540 173.019 174.600 -0.068 0.000 1.118 374 S CA -0.822 57.322 58.200 -0.093 0.000 0.947 374 S CB 0.819 63.964 63.200 -0.092 0.000 1.053 374 S HN 0.071 nan 8.310 nan 0.000 0.482 375 L N 3.540 124.713 121.223 -0.083 0.000 2.438 375 L HA 0.508 4.848 4.340 0.000 0.000 0.270 375 L C -0.607 176.329 176.870 0.110 0.000 0.972 375 L CA -0.542 54.312 54.840 0.023 0.000 0.831 375 L CB 2.583 44.681 42.059 0.064 0.000 1.273 375 L HN 0.577 nan 8.230 nan 0.000 0.405 376 T N 4.229 118.871 114.554 0.145 0.000 2.771 376 T HA 0.506 4.856 4.350 0.000 0.000 0.281 376 T C -0.229 174.608 174.700 0.228 0.000 0.982 376 T CA -0.320 61.902 62.100 0.204 0.000 0.978 376 T CB 1.172 70.138 68.868 0.163 0.000 0.930 376 T HN 0.293 nan 8.240 nan 0.000 0.447 377 L N 3.697 125.075 121.223 0.259 0.000 2.264 377 L HA 0.337 4.677 4.340 0.000 0.000 0.287 377 L C 0.366 177.291 176.870 0.091 0.000 1.039 377 L CA -0.793 54.100 54.840 0.090 0.000 0.829 377 L CB 0.702 42.678 42.059 -0.138 0.000 1.211 377 L HN 0.393 nan 8.230 nan 0.000 0.427 378 K N 4.125 124.564 120.400 0.065 0.000 2.249 378 K HA 0.311 4.631 4.320 0.000 0.000 0.280 378 K C 0.847 177.450 176.600 0.005 0.000 1.033 378 K CA -0.333 55.982 56.287 0.048 0.000 0.946 378 K CB 1.603 34.128 32.500 0.042 0.000 1.005 378 K HN 0.551 nan 8.250 nan 0.000 0.469 379 L N 1.169 122.390 121.223 -0.003 0.000 2.529 379 L HA 0.192 4.532 4.340 0.000 0.000 0.223 379 L C 1.856 178.713 176.870 -0.022 0.000 1.113 379 L CA 0.886 55.713 54.840 -0.022 0.000 0.861 379 L CB -0.159 41.890 42.059 -0.017 0.000 1.012 379 L HN 1.106 nan 8.230 nan 0.000 0.461 380 G N 1.244 110.035 108.800 -0.015 0.000 2.383 380 G HA2 -0.284 3.676 3.960 0.000 0.000 0.229 380 G HA3 -0.284 3.676 3.960 0.000 0.000 0.229 380 G C 0.327 175.218 174.900 -0.015 0.000 1.089 380 G CA 0.420 45.511 45.100 -0.015 0.000 0.640 380 G HN 0.448 nan 8.290 nan 0.000 0.510 381 K N 0.336 120.725 120.400 -0.018 0.000 2.575 381 K HA 0.599 4.919 4.320 0.000 0.000 0.279 381 K C -0.855 175.733 176.600 -0.020 0.000 0.969 381 K CA -0.678 55.598 56.287 -0.018 0.000 0.868 381 K CB 1.708 34.199 32.500 -0.015 0.000 1.457 381 K HN 0.199 nan 8.250 nan 0.000 0.426 382 E N 2.076 122.262 120.200 -0.023 0.000 2.417 382 E HA -0.058 4.292 4.350 0.000 0.000 0.261 382 E C -0.948 175.645 176.600 -0.012 0.000 1.000 382 E CA 0.610 56.996 56.400 -0.023 0.000 0.919 382 E CB 0.527 30.210 29.700 -0.027 0.000 0.955 382 E HN 0.565 nan 8.360 nan 0.000 0.455 383 Q N 1.640 121.438 119.800 -0.004 0.000 2.738 383 Q HA 0.358 4.698 4.340 0.000 0.000 0.301 383 Q C -1.256 174.758 176.000 0.023 0.000 0.901 383 Q CA -1.065 54.742 55.803 0.006 0.000 0.756 383 Q CB 0.701 29.440 28.738 0.002 0.000 1.463 383 Q HN 0.341 nan 8.270 nan 0.000 0.432 384 S N 0.572 116.289 115.700 0.028 0.000 2.564 384 S HA 0.514 4.984 4.470 0.000 0.000 0.278 384 S C -0.084 174.556 174.600 0.067 0.000 1.333 384 S CA -0.285 57.943 58.200 0.046 0.000 1.048 384 S CB 0.787 64.007 63.200 0.035 0.000 0.900 384 S HN 0.696 nan 8.310 nan 0.000 0.505 385 V N 0.553 120.531 119.914 0.108 0.000 2.851 385 V HA 0.684 4.804 4.120 0.000 0.000 0.307 385 V C -0.349 175.818 176.094 0.121 0.000 1.129 385 V CA -0.906 61.482 62.300 0.147 0.000 0.932 385 V CB 1.989 33.943 31.823 0.218 0.000 1.024 385 V HN 0.918 nan 8.190 nan 0.000 0.426 386 N N 1.306 119.953 118.700 -0.089 0.000 2.036 386 N HA 0.224 4.964 4.740 0.000 0.000 0.228 386 N C -0.885 173.921 175.510 -1.172 0.000 1.368 386 N CA 0.005 52.671 53.050 -0.640 0.000 0.846 386 N CB 0.697 38.997 38.487 -0.313 0.000 1.145 386 N HN 0.746 nan 8.380 nan 0.000 0.502 387 Y N 0.638 120.617 120.300 -0.536 0.000 2.562 387 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 387 Y C -0.308 175.736 175.900 0.240 0.000 1.045 387 Y CA -0.991 57.000 58.100 -0.183 0.000 1.028 387 Y CB 2.101 40.634 38.460 0.122 0.000 1.297 387 Y HN 0.296 nan 8.280 nan 0.000 0.463 388 C N 1.525 121.154 119.300 0.548 0.000 3.090 388 C HA 0.893 5.353 4.460 0.000 0.000 0.305 388 C C -1.230 173.992 174.990 0.387 0.000 1.292 388 C CA -1.049 58.272 59.018 0.505 0.000 1.482 388 C CB 0.859 28.910 27.740 0.519 0.000 1.897 388 C HN 0.777 nan 8.230 nan 0.000 0.469 389 I N 1.828 122.601 120.570 0.338 0.000 2.545 389 I HA 0.609 4.779 4.170 0.000 0.000 0.292 389 I C -0.698 175.532 176.117 0.188 0.000 1.040 389 I CA -0.727 60.676 61.300 0.173 0.000 1.068 389 I CB 1.839 39.909 38.000 0.117 0.000 1.251 389 I HN 0.636 nan 8.210 nan 0.000 0.424 390 I N 5.384 125.992 120.570 0.063 0.000 2.545 390 I HA 0.432 4.602 4.170 0.000 0.000 0.292 390 I C -0.910 175.166 176.117 -0.068 0.000 1.040 390 I CA -0.580 60.729 61.300 0.015 0.000 1.068 390 I CB 2.035 39.942 38.000 -0.155 0.000 1.251 390 I HN 0.459 nan 8.210 nan 0.000 0.424 391 Q N 4.852 124.614 119.800 -0.062 0.000 2.305 391 Q HA 0.452 4.792 4.340 0.000 0.000 0.271 391 Q C -1.299 174.660 176.000 -0.069 0.000 1.046 391 Q CA -0.813 54.920 55.803 -0.116 0.000 0.798 391 Q CB 3.284 31.919 28.738 -0.173 0.000 1.286 391 Q HN 0.549 nan 8.270 nan 0.000 0.435 392 E N 1.162 121.332 120.200 -0.051 0.000 2.283 392 E HA 0.155 4.505 4.350 0.000 0.000 0.267 392 E C -0.406 176.197 176.600 0.006 0.000 1.045 392 E CA -0.718 55.678 56.400 -0.007 0.000 0.884 392 E CB 0.776 30.496 29.700 0.033 0.000 1.106 392 E HN 0.280 nan 8.360 nan 0.000 0.408 393 N N 2.299 121.008 118.700 0.015 0.000 2.466 393 N HA -0.019 4.722 4.740 0.000 0.000 0.263 393 N C 0.448 175.965 175.510 0.012 0.000 1.178 393 N CA 0.071 53.132 53.050 0.020 0.000 0.983 393 N CB 0.085 38.579 38.487 0.011 0.000 1.331 393 N HN 0.473 nan 8.380 nan 0.000 0.500 394 I N 3.757 124.342 120.570 0.025 0.000 2.399 394 I HA -0.295 3.875 4.170 0.000 0.000 0.254 394 I C 2.173 178.199 176.117 -0.151 0.000 1.146 394 I CA 1.413 62.692 61.300 -0.035 0.000 1.412 394 I CB -0.051 37.890 38.000 -0.098 0.000 1.076 394 I HN 0.620 nan 8.210 nan 0.000 0.432 395 K N -0.422 119.910 120.400 -0.113 0.000 2.211 395 K HA -0.160 4.160 4.320 0.000 0.000 0.204 395 K C 1.144 177.642 176.600 -0.170 0.000 1.047 395 K CA 1.777 57.970 56.287 -0.156 0.000 0.935 395 K CB -0.469 31.983 32.500 -0.079 0.000 0.728 395 K HN 0.297 nan 8.250 nan 0.000 0.452 396 N N 0.961 119.598 118.700 -0.106 0.000 2.270 396 N HA 0.128 4.869 4.740 0.000 0.000 0.198 396 N C 0.288 175.767 175.510 -0.052 0.000 1.117 396 N CA 0.885 53.891 53.050 -0.074 0.000 0.845 396 N CB 1.023 39.492 38.487 -0.031 0.000 0.980 396 N HN 0.512 nan 8.380 nan 0.000 0.486 397 G N 0.884 109.637 108.800 -0.079 0.000 2.710 397 G HA2 -0.197 3.763 3.960 0.000 0.000 0.668 397 G HA3 -0.197 3.763 3.960 0.000 0.000 0.668 397 G C -1.079 173.964 174.900 0.238 0.000 1.320 397 G CA -0.854 44.291 45.100 0.076 0.000 0.860 397 G HN 0.225 nan 8.290 nan 0.000 0.538 398 E N 0.517 120.948 120.200 0.385 0.000 1.993 398 E HA 0.352 4.702 4.350 0.000 0.000 0.271 398 E C 1.405 178.151 176.600 0.243 0.000 1.008 398 E CA -0.432 56.173 56.400 0.342 0.000 0.814 398 E CB 0.738 30.707 29.700 0.448 0.000 1.098 398 E HN 0.486 nan 8.360 nan 0.000 0.407 399 R N 2.018 122.624 120.500 0.177 0.000 2.156 399 R HA 0.196 4.536 4.340 0.000 0.000 0.207 399 R C 0.613 176.994 176.300 0.135 0.000 1.040 399 R CA 0.212 56.385 56.100 0.121 0.000 1.013 399 R CB 0.261 30.607 30.300 0.077 0.000 0.931 399 R HN 0.396 nan 8.270 nan 0.000 0.465 400 I N 2.047 122.718 120.570 0.169 0.000 2.533 400 I HA -0.018 4.152 4.170 0.000 0.000 0.284 400 I C 1.208 177.508 176.117 0.305 0.000 1.109 400 I CA 0.211 61.624 61.300 0.189 0.000 1.412 400 I CB 0.777 38.869 38.000 0.153 0.000 1.396 400 I HN 0.075 nan 8.210 nan 0.000 0.543 401 R N 3.759 124.412 120.500 0.255 0.000 2.342 401 R HA 0.255 4.595 4.340 0.000 0.000 0.204 401 R C 0.054 176.516 176.300 0.269 0.000 0.882 401 R CA 0.296 56.578 56.100 0.304 0.000 1.041 401 R CB 0.506 30.883 30.300 0.128 0.000 1.188 401 R HN 0.630 nan 8.270 nan 0.000 0.598 402 Q N -0.037 119.877 119.800 0.190 0.000 2.284 402 Q HA 0.341 4.681 4.340 0.000 0.000 0.269 402 Q C -1.867 174.210 176.000 0.129 0.000 1.026 402 Q CA -0.807 55.057 55.803 0.101 0.000 0.831 402 Q CB 2.116 30.879 28.738 0.042 0.000 1.322 402 Q HN 0.061 nan 8.270 nan 0.000 0.419 403 Y N 0.250 120.565 120.300 0.026 0.000 2.597 403 Y HA 0.747 5.297 4.550 0.000 0.000 0.340 403 Y C -1.723 174.155 175.900 -0.036 0.000 1.097 403 Y CA -0.934 57.151 58.100 -0.024 0.000 1.037 403 Y CB 1.584 40.019 38.460 -0.042 0.000 1.305 403 Y HN 0.495 nan 8.280 nan 0.000 0.463 404 Q N 2.042 121.901 119.800 0.098 0.000 2.389 404 Q HA 0.700 5.040 4.340 0.000 0.000 0.277 404 Q C -1.547 174.495 176.000 0.070 0.000 1.082 404 Q CA -0.618 55.193 55.803 0.013 0.000 0.810 404 Q CB 3.338 32.044 28.738 -0.054 0.000 1.374 404 Q HN 0.763 nan 8.270 nan 0.000 0.422 405 I N 1.192 121.790 120.570 0.048 0.000 2.406 405 I HA 0.411 4.581 4.170 0.000 0.000 0.290 405 I C -0.387 175.716 176.117 -0.024 0.000 0.999 405 I CA -0.602 60.712 61.300 0.022 0.000 1.124 405 I CB 1.821 39.873 38.000 0.086 0.000 1.289 405 I HN 0.501 nan 8.210 nan 0.000 0.441 406 E N 4.186 124.401 120.200 0.025 0.000 2.244 406 E HA 0.771 5.121 4.350 0.000 0.000 0.266 406 E C -0.980 175.813 176.600 0.321 0.000 0.914 406 E CA -0.941 55.532 56.400 0.120 0.000 0.794 406 E CB 2.587 32.339 29.700 0.086 0.000 1.210 406 E HN 0.659 nan 8.360 nan 0.000 0.414 407 A N 2.261 125.271 122.820 0.317 0.000 2.342 407 A HA 0.386 4.706 4.320 0.000 0.000 0.323 407 A C -0.708 176.964 177.584 0.146 0.000 1.125 407 A CA -0.677 51.518 52.037 0.263 0.000 0.785 407 A CB 0.993 20.054 19.000 0.101 0.000 1.221 407 A HN 0.503 nan 8.150 nan 0.000 0.463 408 K N 2.519 122.776 120.400 -0.237 0.000 2.273 408 K HA 0.486 4.806 4.320 0.000 0.000 0.287 408 K C -1.379 175.033 176.600 -0.314 0.000 1.089 408 K CA -0.080 55.785 56.287 -0.703 0.000 0.909 408 K CB 0.366 32.088 32.500 -1.297 0.000 1.123 408 K HN 0.422 nan 8.250 nan 0.000 0.473 409 V N 5.501 125.291 119.914 -0.206 0.000 2.407 409 V HA 0.164 4.284 4.120 0.000 0.000 0.291 409 V C -0.246 175.785 176.094 -0.106 0.000 1.018 409 V CA -1.002 61.234 62.300 -0.107 0.000 0.842 409 V CB 1.298 33.098 31.823 -0.040 0.000 0.996 409 V HN 0.986 nan 8.190 nan 0.000 0.426 410 N N 4.000 122.643 118.700 -0.094 0.000 2.735 410 N HA -0.214 4.526 4.740 0.000 0.000 0.248 410 N C 1.195 176.643 175.510 -0.103 0.000 1.083 410 N CA 1.370 54.372 53.050 -0.079 0.000 0.703 410 N CB -1.020 37.437 38.487 -0.049 0.000 1.005 410 N HN 1.560 nan 8.380 nan 0.000 0.550 411 G N -2.672 106.033 108.800 -0.159 0.000 2.162 411 G HA2 -0.201 3.760 3.960 0.000 0.000 0.260 411 G HA3 -0.201 3.760 3.960 0.000 0.000 0.260 411 G C 0.104 174.868 174.900 -0.226 0.000 0.976 411 G CA 1.523 46.509 45.100 -0.190 0.000 0.655 411 G HN 1.078 nan 8.290 nan 0.000 0.533 412 K N -0.623 119.647 120.400 -0.217 0.000 2.397 412 K HA 0.616 4.937 4.320 0.000 0.000 0.253 412 K C -0.321 176.186 176.600 -0.156 0.000 0.932 412 K CA -0.641 55.559 56.287 -0.145 0.000 0.795 412 K CB 0.833 33.311 32.500 -0.038 0.000 1.159 412 K HN 0.516 nan 8.250 nan 0.000 0.424 413 W N 2.399 123.701 121.300 0.004 0.000 2.253 413 W HA 0.311 4.971 4.660 0.000 0.000 0.322 413 W C 1.059 177.575 176.519 -0.006 0.000 1.342 413 W CA 0.140 57.486 57.345 0.001 0.000 1.218 413 W CB 1.078 30.540 29.460 0.003 0.000 1.205 413 W HN 0.782 nan 8.180 nan 0.000 0.551 414 Q N 1.216 121.168 119.800 0.253 0.000 2.397 414 Q HA 0.542 4.882 4.340 0.000 0.000 0.275 414 Q C -0.856 175.204 176.000 0.101 0.000 1.090 414 Q CA -1.035 54.846 55.803 0.130 0.000 0.809 414 Q CB 1.725 30.503 28.738 0.067 0.000 1.362 414 Q HN 0.201 nan 8.270 nan 0.000 0.431 415 T N 1.908 116.487 114.554 0.041 0.000 2.851 415 T HA 0.213 4.563 4.350 0.000 0.000 0.298 415 T C 1.091 175.752 174.700 -0.066 0.000 0.977 415 T CA -0.182 61.910 62.100 -0.012 0.000 1.126 415 T CB 1.085 69.939 68.868 -0.023 0.000 0.916 415 T HN 0.580 nan 8.240 nan 0.000 0.529 416 V N -0.109 119.707 119.914 -0.163 0.000 3.263 416 V HA 0.330 4.450 4.120 0.000 0.000 0.248 416 V C 0.785 176.721 176.094 -0.262 0.000 1.145 416 V CA 0.002 62.108 62.300 -0.323 0.000 1.107 416 V CB -0.745 30.594 31.823 -0.807 0.000 0.797 416 V HN 1.027 nan 8.190 nan 0.000 0.467 417 C N -1.317 117.876 119.300 -0.179 0.000 3.312 417 C HA 0.836 5.296 4.460 0.000 0.000 0.332 417 C C -0.921 174.024 174.990 -0.076 0.000 1.340 417 C CA -0.520 58.453 59.018 -0.075 0.000 1.265 417 C CB 1.403 29.149 27.740 0.010 0.000 1.563 417 C HN 0.265 nan 8.230 nan 0.000 0.471 418 K N -0.149 120.175 120.400 -0.127 0.000 2.502 418 K HA 1.004 5.324 4.320 0.000 0.000 0.257 418 K C 0.059 176.403 176.600 -0.426 0.000 0.938 418 K CA 0.278 56.397 56.287 -0.279 0.000 0.819 418 K CB 2.052 34.445 32.500 -0.178 0.000 1.333 418 K HN 2.052 nan 8.250 nan 0.000 0.434 419 G N -0.073 108.171 108.800 -0.927 0.000 2.706 419 G HA2 0.521 4.481 3.960 0.000 0.000 0.307 419 G HA3 0.521 4.481 3.960 0.000 0.000 0.307 419 G C -0.615 173.999 174.900 -0.476 0.000 1.307 419 G CA -0.448 44.271 45.100 -0.635 0.000 0.790 419 G HN 0.554 nan 8.290 nan 0.000 0.503 420 E N -0.893 119.336 120.200 0.048 0.000 3.161 420 E HA 0.196 4.546 4.350 0.000 0.000 0.197 420 E C 0.880 177.606 176.600 0.211 0.000 1.204 420 E CA 0.164 56.641 56.400 0.128 0.000 1.180 420 E CB 0.304 30.046 29.700 0.069 0.000 2.346 420 E HN 0.520 nan 8.360 nan 0.000 0.537 421 S N 0.605 116.127 115.700 -0.298 0.000 2.576 421 S HA 0.247 4.718 4.470 0.000 0.000 0.276 421 S C 0.624 175.237 174.600 0.022 0.000 1.339 421 S CA -0.645 57.237 58.200 -0.530 0.000 1.039 421 S CB 1.753 64.076 63.200 -1.462 0.000 0.902 421 S HN 0.107 nan 8.310 nan 0.000 0.516 422 V N 2.285 122.214 119.914 0.025 0.000 3.449 422 V HA 0.512 4.632 4.120 0.000 0.000 0.208 422 V C 1.695 177.805 176.094 0.026 0.000 1.269 422 V CA 0.781 63.089 62.300 0.013 0.000 1.301 422 V CB -1.146 30.634 31.823 -0.071 0.000 1.306 422 V HN 1.404 nan 8.190 nan 0.000 0.531 423 G N 0.348 109.195 108.800 0.077 0.000 2.528 423 G HA2 -0.444 3.516 3.960 0.000 0.000 0.262 423 G HA3 -0.444 3.516 3.960 0.000 0.000 0.262 423 G C 0.631 175.587 174.900 0.094 0.000 1.200 423 G CA 1.366 46.545 45.100 0.132 0.000 0.951 423 G HN 0.755 nan 8.290 nan 0.000 0.566 424 H N 1.239 120.344 119.070 0.058 0.000 2.357 424 H HA 0.228 4.785 4.556 0.000 0.000 0.301 424 H C 1.109 176.447 175.328 0.016 0.000 1.082 424 H CA 2.389 58.461 56.048 0.039 0.000 1.342 424 H CB 0.040 29.864 29.762 0.103 0.000 1.389 424 H HN 0.682 nan 8.280 nan 0.000 0.511 425 K N -0.765 119.565 120.400 -0.116 0.000 2.557 425 K HA 0.340 4.660 4.320 0.000 0.000 0.257 425 K C -1.825 174.718 176.600 -0.094 0.000 0.933 425 K CA -0.989 55.191 56.287 -0.179 0.000 0.820 425 K CB 1.609 33.987 32.500 -0.204 0.000 1.330 425 K HN 0.117 nan 8.250 nan 0.000 0.432 426 R N 4.395 124.832 120.500 -0.105 0.000 2.513 426 R HA 0.516 4.856 4.340 0.000 0.000 0.301 426 R C -1.566 174.680 176.300 -0.091 0.000 0.968 426 R CA -0.379 55.675 56.100 -0.075 0.000 0.872 426 R CB 0.975 31.237 30.300 -0.063 0.000 1.177 426 R HN 0.593 nan 8.270 nan 0.000 0.444 427 I N 3.545 124.051 120.570 -0.108 0.000 2.362 427 I HA 0.371 4.541 4.170 0.000 0.000 0.289 427 I C -0.128 176.001 176.117 0.019 0.000 0.994 427 I CA -0.677 60.575 61.300 -0.081 0.000 1.158 427 I CB 1.764 39.645 38.000 -0.199 0.000 1.315 427 I HN 0.398 nan 8.210 nan 0.000 0.451 428 E N 6.398 126.678 120.200 0.134 0.000 2.187 428 E HA 0.420 4.771 4.350 0.000 0.000 0.268 428 E C -1.009 175.651 176.600 0.099 0.000 0.896 428 E CA -0.719 55.778 56.400 0.162 0.000 0.766 428 E CB 2.976 32.856 29.700 0.300 0.000 1.142 428 E HN 0.410 nan 8.360 nan 0.000 0.408 429 K N 3.371 123.710 120.400 -0.101 0.000 2.378 429 K HA 0.541 4.861 4.320 0.000 0.000 0.252 429 K C -1.297 175.151 176.600 -0.254 0.000 0.931 429 K CA -0.507 55.422 56.287 -0.596 0.000 0.794 429 K CB 0.888 32.958 32.500 -0.717 0.000 1.181 429 K HN 0.371 nan 8.250 nan 0.000 0.425 430 F N -0.276 119.547 119.950 -0.211 0.000 2.685 430 F HA 0.433 4.960 4.527 0.000 0.000 0.315 430 F C -0.549 175.202 175.800 -0.081 0.000 1.126 430 F CA -1.447 56.493 58.000 -0.099 0.000 0.950 430 F CB 0.553 39.535 39.000 -0.031 0.000 1.360 430 F HN 0.376 nan 8.300 nan 0.000 0.469 431 E N 2.306 122.615 120.200 0.181 0.000 2.465 431 E HA 0.279 4.629 4.350 0.000 0.000 0.260 431 E C -2.572 174.129 176.600 0.168 0.000 0.980 431 E CA -1.450 55.011 56.400 0.103 0.000 0.927 431 E CB 0.341 30.096 29.700 0.093 0.000 0.934 431 E HN 0.327 nan 8.360 nan 0.000 0.459 432 P HA 0.029 nan 4.420 nan 0.000 0.269 432 P C -1.166 176.214 177.300 0.133 0.000 1.209 432 P CA -0.155 63.000 63.100 0.092 0.000 0.776 432 P CB 0.687 32.408 31.700 0.035 0.000 0.876 433 V N -0.887 119.126 119.914 0.166 0.000 3.007 433 V HA 0.541 4.661 4.120 0.000 0.000 0.311 433 V C -0.563 175.585 176.094 0.091 0.000 1.120 433 V CA -0.959 61.414 62.300 0.122 0.000 0.980 433 V CB 2.508 34.411 31.823 0.133 0.000 1.033 433 V HN 0.207 nan 8.190 nan 0.000 0.429 434 E N 2.302 122.532 120.200 0.050 0.000 2.089 434 E HA 0.722 5.072 4.350 0.000 0.000 0.284 434 E C -0.080 176.527 176.600 0.012 0.000 1.023 434 E CA 0.107 56.524 56.400 0.028 0.000 0.819 434 E CB 1.493 31.200 29.700 0.011 0.000 1.076 434 E HN 1.100 nan 8.360 nan 0.000 0.396 435 A N 1.755 124.584 122.820 0.015 0.000 2.423 435 A HA 0.549 4.869 4.320 0.000 0.000 0.304 435 A C 0.747 178.311 177.584 -0.033 0.000 1.104 435 A CA -0.505 51.524 52.037 -0.012 0.000 0.757 435 A CB 1.215 20.237 19.000 0.038 0.000 1.313 435 A HN 0.504 nan 8.150 nan 0.000 0.423 436 T N -2.184 112.320 114.554 -0.082 0.000 3.001 436 T HA 0.594 4.944 4.350 0.000 0.000 0.251 436 T C 0.425 175.093 174.700 -0.053 0.000 1.040 436 T CA 0.809 62.864 62.100 -0.075 0.000 0.985 436 T CB 0.038 68.844 68.868 -0.105 0.000 1.011 436 T HN 2.100 nan 8.240 nan 0.000 0.509 437 A N 0.487 123.279 122.820 -0.047 0.000 2.597 437 A HA 0.689 5.009 4.320 0.000 0.000 0.292 437 A C -1.856 175.861 177.584 0.222 0.000 1.057 437 A CA -0.956 51.126 52.037 0.074 0.000 0.674 437 A CB 0.772 19.834 19.000 0.104 0.000 1.278 437 A HN 0.295 nan 8.150 nan 0.000 0.416 438 L N 0.556 121.978 121.223 0.331 0.000 2.341 438 L HA 0.813 5.153 4.340 0.000 0.000 0.267 438 L C 0.098 177.286 176.870 0.530 0.000 1.009 438 L CA -0.789 54.321 54.840 0.450 0.000 0.819 438 L CB 2.262 44.511 42.059 0.316 0.000 1.323 438 L HN 0.863 nan 8.230 nan 0.000 0.425 439 R N 1.921 122.647 120.500 0.376 0.000 2.538 439 R HA 0.524 4.864 4.340 0.000 0.000 0.292 439 R C -1.862 174.385 176.300 -0.089 0.000 1.008 439 R CA -0.727 55.405 56.100 0.053 0.000 0.896 439 R CB 1.962 31.948 30.300 -0.523 0.000 1.187 439 R HN 0.450 nan 8.270 nan 0.000 0.440 440 L N 3.438 124.470 121.223 -0.318 0.000 2.272 440 L HA 0.523 4.863 4.340 0.000 0.000 0.289 440 L C -1.192 175.501 176.870 -0.295 0.000 1.032 440 L CA 0.363 54.889 54.840 -0.523 0.000 0.810 440 L CB 1.970 43.316 42.059 -1.189 0.000 1.205 440 L HN 0.622 nan 8.230 nan 0.000 0.422 441 T N 4.703 119.150 114.554 -0.178 0.000 2.786 441 T HA 0.456 4.806 4.350 0.000 0.000 0.283 441 T C -0.575 174.103 174.700 -0.037 0.000 0.992 441 T CA -0.389 61.641 62.100 -0.118 0.000 0.954 441 T CB 1.419 70.216 68.868 -0.119 0.000 0.934 441 T HN 0.311 nan 8.240 nan 0.000 0.440 442 V N 4.161 124.057 119.914 -0.030 0.000 2.320 442 V HA 0.165 4.285 4.120 0.000 0.000 0.265 442 V C 1.453 177.556 176.094 0.015 0.000 1.048 442 V CA -0.242 62.075 62.300 0.030 0.000 0.865 442 V CB 0.551 32.383 31.823 0.015 0.000 1.043 442 V HN 1.121 nan 8.190 nan 0.000 0.474 443 S N 2.509 118.222 115.700 0.022 0.000 2.470 443 S HA 0.098 4.568 4.470 0.000 0.000 0.225 443 S C 0.548 175.155 174.600 0.012 0.000 1.006 443 S CA 0.184 58.386 58.200 0.003 0.000 0.934 443 S CB 0.283 63.477 63.200 -0.009 0.000 0.778 443 S HN 0.755 nan 8.310 nan 0.000 0.517 444 E N 0.859 121.080 120.200 0.034 0.000 2.275 444 E HA 0.522 4.873 4.350 0.000 0.000 0.270 444 E C -1.575 175.057 176.600 0.055 0.000 0.882 444 E CA -0.499 55.921 56.400 0.035 0.000 0.758 444 E CB 1.967 31.688 29.700 0.035 0.000 1.195 444 E HN 0.399 nan 8.360 nan 0.000 0.419 445 S N 2.910 118.632 115.700 0.037 0.000 2.547 445 S HA 0.321 4.792 4.470 0.000 0.000 0.270 445 S C 0.475 175.088 174.600 0.023 0.000 1.150 445 S CA -0.849 57.378 58.200 0.045 0.000 0.850 445 S CB 0.570 63.797 63.200 0.044 0.000 1.118 445 S HN 0.643 nan 8.310 nan 0.000 0.461 446 I N -1.201 119.383 120.570 0.023 0.000 3.728 446 I HA 0.700 4.870 4.170 0.000 0.000 0.307 446 I C 0.503 176.625 176.117 0.010 0.000 1.276 446 I CA -0.048 61.255 61.300 0.006 0.000 1.285 446 I CB -0.081 37.915 38.000 -0.007 0.000 1.038 446 I HN 0.829 nan 8.210 nan 0.000 0.445 447 A N 1.021 123.853 122.820 0.019 0.000 2.586 447 A HA 0.560 4.880 4.320 0.000 0.000 0.290 447 A C -1.376 176.218 177.584 0.016 0.000 1.086 447 A CA -0.731 51.315 52.037 0.014 0.000 0.665 447 A CB 0.640 19.649 19.000 0.015 0.000 1.279 447 A HN 0.169 nan 8.150 nan 0.000 0.423 448 L N 1.928 123.157 121.223 0.009 0.000 2.615 448 L HA 0.354 4.694 4.340 0.000 0.000 0.271 448 L C -2.163 174.713 176.870 0.010 0.000 1.183 448 L CA -0.721 54.123 54.840 0.007 0.000 0.933 448 L CB -0.333 41.728 42.059 0.003 0.000 1.199 448 L HN 0.404 nan 8.230 nan 0.000 0.487 449 P HA 0.044 nan 4.420 nan 0.000 0.266 449 P C -1.220 176.083 177.300 0.005 0.000 1.195 449 P CA 0.065 63.172 63.100 0.011 0.000 0.768 449 P CB 0.435 32.135 31.700 0.001 0.000 0.838 450 D N 2.974 123.379 120.400 0.009 0.000 2.460 450 D HA 0.256 4.896 4.640 0.000 0.000 0.268 450 D C -0.683 175.620 176.300 0.005 0.000 1.153 450 D CA -0.336 53.669 54.000 0.007 0.000 0.929 450 D CB -0.415 40.390 40.800 0.008 0.000 1.015 450 D HN 0.165 nan 8.370 nan 0.000 0.502 451 I N 4.740 125.310 120.570 0.001 0.000 2.301 451 I HA 0.173 4.343 4.170 0.000 0.000 0.292 451 I C 1.906 178.032 176.117 0.016 0.000 1.046 451 I CA -0.435 60.864 61.300 -0.001 0.000 1.282 451 I CB 1.294 39.285 38.000 -0.015 0.000 1.409 451 I HN 0.399 nan 8.210 nan 0.000 0.484 452 I N 2.427 123.004 120.570 0.011 0.000 3.419 452 I HA 0.261 4.432 4.170 0.000 0.000 0.286 452 I C 0.328 176.462 176.117 0.028 0.000 1.268 452 I CA 0.499 61.810 61.300 0.018 0.000 1.414 452 I CB 0.081 38.089 38.000 0.013 0.000 1.074 452 I HN 0.542 nan 8.210 nan 0.000 0.457 453 N N 0.889 119.613 118.700 0.039 0.000 2.554 453 N HA 0.283 5.023 4.740 0.000 0.000 0.271 453 N C -2.091 173.508 175.510 0.149 0.000 1.081 453 N CA -0.523 52.566 53.050 0.066 0.000 0.994 453 N CB 1.733 40.239 38.487 0.032 0.000 1.641 453 N HN 0.140 nan 8.380 nan 0.000 0.511 454 F N 3.365 123.306 119.950 -0.015 0.000 2.577 454 F HA 0.658 5.185 4.527 0.000 0.000 0.344 454 F C -1.057 174.745 175.800 0.003 0.000 1.145 454 F CA -0.627 57.368 58.000 -0.009 0.000 0.996 454 F CB 0.848 39.838 39.000 -0.016 0.000 1.248 454 F HN 0.409 nan 8.300 nan 0.000 0.447 455 S N 4.120 119.683 115.700 -0.228 0.000 2.570 455 S HA 0.986 5.456 4.470 0.000 0.000 0.286 455 S C -0.952 173.419 174.600 -0.383 0.000 1.099 455 S CA -0.696 57.291 58.200 -0.355 0.000 0.913 455 S CB 1.726 64.809 63.200 -0.194 0.000 1.085 455 S HN 1.052 nan 8.310 nan 0.000 0.480 456 A N 1.294 123.805 122.820 -0.515 0.000 2.355 456 A HA 0.874 5.194 4.320 0.000 0.000 0.324 456 A C -1.635 175.621 177.584 -0.546 0.000 1.117 456 A CA -0.737 51.116 52.037 -0.306 0.000 0.785 456 A CB 0.628 19.521 19.000 -0.178 0.000 1.254 456 A HN 0.798 nan 8.150 nan 0.000 0.453 457 Y N -0.250 120.104 120.300 0.090 0.000 2.553 457 Y HA 0.648 5.198 4.550 0.000 0.000 0.347 457 Y C 0.351 176.295 175.900 0.074 0.000 1.019 457 Y CA -0.665 57.477 58.100 0.069 0.000 1.032 457 Y CB 2.491 40.996 38.460 0.074 0.000 1.284 457 Y HN 0.562 nan 8.280 nan 0.000 0.466 458 S N 1.522 117.334 115.700 0.185 0.000 2.596 458 S HA 0.759 5.229 4.470 0.000 0.000 0.318 458 S C -1.704 172.944 174.600 0.079 0.000 1.097 458 S CA -0.465 57.805 58.200 0.117 0.000 1.080 458 S CB 0.295 63.532 63.200 0.061 0.000 0.991 458 S HN 0.430 nan 8.310 nan 0.000 0.471 459 V N 4.067 124.041 119.914 0.101 0.000 2.531 459 V HA 0.767 4.887 4.120 0.000 0.000 0.301 459 V C 0.515 176.632 176.094 0.037 0.000 1.034 459 V CA -0.776 61.532 62.300 0.013 0.000 0.865 459 V CB 1.244 33.008 31.823 -0.097 0.000 0.995 459 V HN 0.909 nan 8.190 nan 0.000 0.424 460 K N 0.000 120.393 120.400 -0.012 0.000 2.780 460 K HA 0.000 4.320 4.320 0.000 0.000 0.191 460 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 460 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 460 K HN 0.000 nan 8.250 nan 0.000 0.543