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 3ofs_1_F DATA FIRST_RESID 46 DATA SEQUENCE WRQTWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVXXDMFTL DATA SEQUENCE ADTLLGYLAD DLTWcGEFDT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GREDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYR 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.576 176.519 0.096 0.000 1.175 46 W CA 0.000 57.411 57.345 0.109 0.000 1.226 46 W CB 0.000 29.496 29.460 0.060 0.000 1.126 47 R N 2.952 123.592 120.500 0.234 0.000 2.410 47 R HA 0.555 4.896 4.340 0.001 0.000 0.288 47 R C 0.193 176.484 176.300 -0.014 0.000 1.051 47 R CA -0.191 55.979 56.100 0.116 0.000 1.021 47 R CB 1.237 31.587 30.300 0.083 0.000 1.032 47 R HN 0.644 nan 8.270 nan 0.000 0.481 48 Q N 1.369 121.033 119.800 -0.226 0.000 2.351 48 Q HA 0.355 4.696 4.340 0.001 0.000 0.273 48 Q C -1.063 174.529 176.000 -0.679 0.000 1.077 48 Q CA -1.004 54.532 55.803 -0.444 0.000 0.843 48 Q CB 1.836 30.211 28.738 -0.605 0.000 1.367 48 Q HN 0.675 nan 8.270 nan 0.000 0.449 49 T N -0.901 113.359 114.554 -0.491 0.000 2.897 49 T HA 0.425 4.775 4.350 0.001 0.000 0.294 49 T C -0.728 173.670 174.700 -0.503 0.000 1.004 49 T CA -0.529 61.341 62.100 -0.383 0.000 1.106 49 T CB 0.281 69.061 68.868 -0.147 0.000 0.949 49 T HN 0.603 nan 8.240 nan 0.000 0.520 50 W N 0.766 122.067 121.300 0.002 0.000 2.594 50 W HA 0.526 5.187 4.660 0.001 0.000 0.365 50 W C 1.440 177.959 176.519 -0.001 0.000 1.196 50 W CA -1.101 56.241 57.345 -0.004 0.000 1.258 50 W CB 1.093 30.541 29.460 -0.020 0.000 1.405 50 W HN 0.605 nan 8.180 nan 0.000 0.640 51 S N -0.047 115.825 115.700 0.287 0.000 2.528 51 S HA 0.157 4.628 4.470 0.001 0.000 0.219 51 S C 0.545 175.217 174.600 0.120 0.000 0.985 51 S CA 0.174 58.465 58.200 0.152 0.000 0.914 51 S CB -0.203 63.071 63.200 0.123 0.000 0.776 51 S HN 0.532 nan 8.310 nan 0.000 0.526 52 G N 2.581 111.461 108.800 0.133 0.000 2.461 52 G HA2 0.560 4.520 3.960 0.001 0.000 0.329 52 G HA3 0.560 4.520 3.960 0.001 0.000 0.329 52 G C -3.003 171.937 174.900 0.066 0.000 1.170 52 G CA -1.789 43.354 45.100 0.072 0.000 0.935 52 G HN -0.007 nan 8.290 nan 0.000 0.492 53 P HA 0.183 nan 4.420 nan 0.000 0.272 53 P C 0.672 177.989 177.300 0.027 0.000 1.223 53 P CA 0.033 63.157 63.100 0.040 0.000 0.784 53 P CB 0.947 32.665 31.700 0.030 0.000 0.923 54 G N 1.296 110.129 108.800 0.054 0.000 2.653 54 G HA2 0.193 4.153 3.960 0.001 0.000 0.265 54 G HA3 0.193 4.153 3.960 0.001 0.000 0.265 54 G C -0.340 174.565 174.900 0.008 0.000 1.237 54 G CA -0.318 44.809 45.100 0.044 0.000 0.946 54 G HN 0.458 nan 8.290 nan 0.000 0.522 55 T N 1.068 115.580 114.554 -0.069 0.000 2.933 55 T HA 0.160 4.511 4.350 0.001 0.000 0.306 55 T C 0.908 175.681 174.700 0.121 0.000 1.045 55 T CA 0.403 62.423 62.100 -0.134 0.000 1.143 55 T CB 0.126 68.733 68.868 -0.435 0.000 1.003 55 T HN 0.520 nan 8.240 nan 0.000 0.540 56 T N 5.467 120.092 114.554 0.117 0.000 2.933 56 T HA 0.019 4.369 4.350 0.001 0.000 0.306 56 T C 0.789 175.686 174.700 0.329 0.000 1.045 56 T CA -0.415 61.813 62.100 0.213 0.000 1.143 56 T CB 0.225 69.233 68.868 0.233 0.000 1.003 56 T HN 0.307 nan 8.240 nan 0.000 0.540 57 K N 3.503 124.037 120.400 0.223 0.000 2.485 57 K HA -0.033 4.287 4.320 0.001 0.000 0.277 57 K C 1.190 177.870 176.600 0.133 0.000 0.990 57 K CA 0.040 56.405 56.287 0.130 0.000 0.994 57 K CB 0.149 32.662 32.500 0.023 0.000 0.906 57 K HN 0.860 nan 8.250 nan 0.000 0.488 58 R N 1.052 121.599 120.500 0.077 0.000 3.416 58 R HA -0.260 4.080 4.340 0.001 0.000 0.263 58 R C 0.456 176.805 176.300 0.081 0.000 1.053 58 R CA 0.847 56.974 56.100 0.045 0.000 0.705 58 R CB -2.536 27.747 30.300 -0.028 0.000 1.124 58 R HN 0.604 nan 8.270 nan 0.000 0.444 59 F N 1.865 121.859 119.950 0.073 0.000 2.069 59 F HA -0.002 4.526 4.527 0.001 0.000 0.298 59 F C -0.657 174.958 175.800 -0.308 0.000 1.113 59 F CA 1.755 59.730 58.000 -0.041 0.000 1.214 59 F CB -0.762 38.282 39.000 0.074 0.000 0.978 59 F HN 0.121 nan 8.300 nan 0.000 0.474 60 P HA -0.186 nan 4.420 nan 0.000 0.216 60 P C 1.197 177.908 177.300 -0.981 0.000 1.153 60 P CA 2.210 64.594 63.100 -1.192 0.000 0.858 60 P CB -0.061 31.283 31.700 -0.593 0.000 0.789 61 E N -1.397 118.501 120.200 -0.504 0.000 2.107 61 E HA -0.087 4.263 4.350 0.001 0.000 0.191 61 E C 1.980 178.394 176.600 -0.308 0.000 0.982 61 E CA 1.376 57.566 56.400 -0.351 0.000 0.809 61 E CB -1.128 28.453 29.700 -0.197 0.000 0.756 61 E HN 0.213 nan 8.360 nan 0.000 0.459 62 T N 0.196 114.569 114.554 -0.301 0.000 2.737 62 T HA -0.112 4.238 4.350 0.001 0.000 0.265 62 T C 2.022 176.551 174.700 -0.285 0.000 1.038 62 T CA 1.146 63.111 62.100 -0.225 0.000 1.144 62 T CB -0.285 68.491 68.868 -0.153 0.000 0.866 62 T HN -0.035 nan 8.240 nan 0.000 0.434 63 V N 1.406 121.011 119.914 -0.514 0.000 2.261 63 V HA -0.118 4.002 4.120 0.001 0.000 0.246 63 V C 2.433 178.371 176.094 -0.260 0.000 1.047 63 V CA 1.399 63.422 62.300 -0.461 0.000 1.015 63 V CB -0.702 30.660 31.823 -0.769 0.000 0.642 63 V HN 0.296 nan 8.190 nan 0.000 0.446 64 L N 0.473 121.482 121.223 -0.357 0.000 2.042 64 L HA -0.163 4.178 4.340 0.001 0.000 0.210 64 L C 2.435 179.248 176.870 -0.094 0.000 1.076 64 L CA 2.393 57.113 54.840 -0.201 0.000 0.749 64 L CB -0.728 41.158 42.059 -0.289 0.000 0.893 64 L HN 0.265 nan 8.230 nan 0.000 0.432 65 A N -0.907 121.849 122.820 -0.107 0.000 1.930 65 A HA -0.170 4.150 4.320 0.001 0.000 0.217 65 A C 2.376 179.992 177.584 0.053 0.000 1.175 65 A CA 1.440 53.460 52.037 -0.029 0.000 0.627 65 A CB -0.474 18.500 19.000 -0.043 0.000 0.815 65 A HN 0.455 nan 8.150 nan 0.000 0.443 66 R N -1.199 119.340 120.500 0.066 0.000 2.096 66 R HA -0.146 4.194 4.340 0.001 0.000 0.235 66 R C 2.345 178.827 176.300 0.303 0.000 1.127 66 R CA 1.363 57.613 56.100 0.250 0.000 0.968 66 R CB -0.891 29.509 30.300 0.166 0.000 0.861 66 R HN 0.658 nan 8.270 nan 0.000 0.440 67 c N 0.324 119.019 118.600 0.159 0.000 2.413 67 c HA -0.099 4.471 4.570 0.001 0.000 0.277 67 c C 2.620 176.794 174.090 0.140 0.000 1.228 67 c CA 0.833 57.243 56.329 0.136 0.000 1.731 67 c CB -0.764 41.790 42.510 0.074 0.000 2.042 67 c HN 0.303 nan 8.230 nan 0.000 0.468 68 V N 1.334 121.304 119.914 0.094 0.000 2.287 68 V HA -0.202 3.919 4.120 0.001 0.000 0.248 68 V C 2.559 178.706 176.094 0.087 0.000 1.053 68 V CA 2.482 64.827 62.300 0.075 0.000 1.027 68 V CB -0.842 31.007 31.823 0.042 0.000 0.646 68 V HN 0.600 nan 8.190 nan 0.000 0.447 69 K N -0.227 120.242 120.400 0.115 0.000 2.032 69 K HA -0.245 4.076 4.320 0.001 0.000 0.209 69 K C 2.111 178.727 176.600 0.028 0.000 1.048 69 K CA 1.973 58.316 56.287 0.094 0.000 0.927 69 K CB -0.751 31.857 32.500 0.181 0.000 0.712 69 K HN 0.513 nan 8.250 nan 0.000 0.441 70 Y N 1.219 121.472 120.300 -0.079 0.000 2.128 70 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 70 Y C 2.305 178.200 175.900 -0.009 0.000 1.154 70 Y CA 2.808 60.803 58.100 -0.175 0.000 1.149 70 Y CB -0.728 37.618 38.460 -0.190 0.000 0.976 70 Y HN 0.380 nan 8.280 nan 0.000 0.505 71 T N -2.343 112.339 114.554 0.213 0.000 2.881 71 T HA -0.189 4.161 4.350 0.001 0.000 0.270 71 T C 1.461 176.174 174.700 0.022 0.000 1.068 71 T CA 1.773 63.957 62.100 0.141 0.000 1.131 71 T CB -0.402 68.530 68.868 0.107 0.000 0.871 71 T HN 0.544 nan 8.240 nan 0.000 0.479 72 E N 0.736 120.924 120.200 -0.020 0.000 2.112 72 E HA 0.155 4.505 4.350 0.001 0.000 0.190 72 E C 2.089 178.609 176.600 -0.134 0.000 0.979 72 E CA 0.808 57.177 56.400 -0.052 0.000 0.814 72 E CB -0.165 29.516 29.700 -0.031 0.000 0.762 72 E HN 0.559 nan 8.360 nan 0.000 0.460 73 I N 0.183 120.604 120.570 -0.249 0.000 2.676 73 I HA -0.142 4.029 4.170 0.001 0.000 0.259 73 I C 0.359 176.114 176.117 -0.603 0.000 1.194 73 I CA 0.852 61.896 61.300 -0.427 0.000 1.473 73 I CB -0.092 37.556 38.000 -0.586 0.000 1.096 73 I HN 0.048 nan 8.210 nan 0.000 0.443 74 H N 0.577 119.455 119.070 -0.320 0.000 2.439 74 H HA 0.206 4.763 4.556 0.000 0.000 0.239 74 H C -1.897 173.357 175.328 -0.124 0.000 1.432 74 H CA -1.569 54.318 56.048 -0.268 0.000 1.373 74 H CB 0.377 29.872 29.762 -0.445 0.000 1.463 74 H HN -0.027 nan 8.280 nan 0.000 0.530 75 P HA -0.165 nan 4.420 nan 0.000 0.226 75 P C 1.574 178.894 177.300 0.033 0.000 1.153 75 P CA 0.752 63.859 63.100 0.012 0.000 0.777 75 P CB 0.491 32.186 31.700 -0.009 0.000 0.794 76 E N -0.141 120.081 120.200 0.037 0.000 2.427 76 E HA -0.081 4.269 4.350 0.001 0.000 0.196 76 E C 0.795 177.423 176.600 0.046 0.000 1.028 76 E CA 0.097 56.517 56.400 0.035 0.000 0.864 76 E CB -0.796 28.919 29.700 0.024 0.000 0.813 76 E HN 0.200 nan 8.360 nan 0.000 0.514 77 M N 1.829 121.470 119.600 0.068 0.000 2.252 77 M HA 0.189 4.669 4.480 0.001 0.000 0.329 77 M C 0.583 176.927 176.300 0.074 0.000 1.101 77 M CA 0.678 56.026 55.300 0.080 0.000 1.117 77 M CB 0.689 33.368 32.600 0.132 0.000 1.563 77 M HN 0.150 nan 8.290 nan 0.000 0.445 78 R N 2.955 123.496 120.500 0.069 0.000 2.774 78 R HA 0.108 4.449 4.340 0.001 0.000 0.269 78 R C 0.032 176.393 176.300 0.102 0.000 1.068 78 R CA 0.182 56.331 56.100 0.083 0.000 1.180 78 R CB -0.619 29.723 30.300 0.070 0.000 1.077 78 R HN 0.899 nan 8.270 nan 0.000 0.513 79 H N 0.412 119.506 119.070 0.041 0.000 2.928 79 H HA 0.271 4.828 4.556 0.001 0.000 0.338 79 H C -1.069 174.288 175.328 0.048 0.000 1.047 79 H CA 0.505 56.579 56.048 0.043 0.000 1.435 79 H CB 0.681 30.463 29.762 0.034 0.000 1.428 79 H HN 0.263 nan 8.280 nan 0.000 0.590 80 V N 5.637 125.187 119.914 -0.606 0.000 2.540 80 V HA 0.022 4.143 4.120 0.001 0.000 0.302 80 V C 0.043 175.810 176.094 -0.545 0.000 1.035 80 V CA -0.913 61.143 62.300 -0.408 0.000 0.873 80 V CB 1.761 33.497 31.823 -0.144 0.000 0.992 80 V HN 0.765 nan 8.190 nan 0.000 0.428 81 D N 2.740 122.979 120.400 -0.268 0.000 2.468 81 D HA 0.193 4.833 4.640 0.001 0.000 0.218 81 D C 0.973 177.264 176.300 -0.014 0.000 1.155 81 D CA -0.111 53.838 54.000 -0.085 0.000 0.924 81 D CB 1.058 41.889 40.800 0.052 0.000 1.029 81 D HN 0.588 nan 8.370 nan 0.000 0.515 82 c N 2.544 121.141 118.600 -0.005 0.000 2.422 82 c HA -0.146 4.424 4.570 0.001 0.000 0.279 82 c C 2.438 176.588 174.090 0.100 0.000 1.305 82 c CA 0.488 56.843 56.329 0.043 0.000 1.757 82 c CB -0.571 41.961 42.510 0.035 0.000 1.962 82 c HN 0.665 nan 8.230 nan 0.000 0.499 83 Q N 1.448 121.305 119.800 0.096 0.000 2.084 83 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 83 Q C 2.231 178.311 176.000 0.134 0.000 0.978 83 Q CA 2.394 58.280 55.803 0.137 0.000 0.844 83 Q CB -0.329 28.470 28.738 0.102 0.000 0.898 83 Q HN 0.634 nan 8.270 nan 0.000 0.426 84 S N -0.897 114.853 115.700 0.083 0.000 2.402 84 S HA -0.084 4.386 4.470 0.001 0.000 0.229 84 S C 1.932 176.564 174.600 0.053 0.000 1.021 84 S CA 0.992 59.223 58.200 0.052 0.000 0.974 84 S CB -0.292 62.931 63.200 0.039 0.000 0.800 84 S HN 0.242 nan 8.310 nan 0.000 0.484 85 V N 1.584 121.547 119.914 0.082 0.000 2.255 85 V HA -0.204 3.916 4.120 0.001 0.000 0.247 85 V C 1.990 178.193 176.094 0.182 0.000 1.051 85 V CA 1.770 64.134 62.300 0.107 0.000 1.018 85 V CB -0.713 31.173 31.823 0.106 0.000 0.641 85 V HN 0.753 nan 8.190 nan 0.000 0.445 86 W N 1.185 122.506 121.300 0.034 0.000 2.358 86 W HA -0.194 4.466 4.660 0.000 0.000 0.303 86 W C 2.101 178.639 176.519 0.032 0.000 1.208 86 W CA 1.765 59.120 57.345 0.018 0.000 1.274 86 W CB -0.262 29.163 29.460 -0.059 0.000 1.138 86 W HN 0.349 nan 8.180 nan 0.000 0.515 87 D N 0.950 121.197 120.400 -0.256 0.000 2.133 87 D HA -0.195 4.446 4.640 0.001 0.000 0.195 87 D C 2.335 178.452 176.300 -0.305 0.000 0.997 87 D CA 2.287 56.080 54.000 -0.344 0.000 0.840 87 D CB -0.801 39.923 40.800 -0.126 0.000 0.947 87 D HN 0.232 nan 8.370 nan 0.000 0.452 88 A N -0.026 122.704 122.820 -0.149 0.000 1.968 88 A HA -0.110 4.210 4.320 0.001 0.000 0.217 88 A C 1.998 179.548 177.584 -0.058 0.000 1.169 88 A CA 0.529 52.509 52.037 -0.095 0.000 0.638 88 A CB -0.632 18.349 19.000 -0.030 0.000 0.812 88 A HN 0.132 nan 8.150 nan 0.000 0.446 89 F N 0.888 120.714 119.950 -0.207 0.000 2.084 89 F HA -0.093 4.435 4.527 0.000 0.000 0.296 89 F C 2.185 177.810 175.800 -0.292 0.000 1.111 89 F CA 1.770 59.700 58.000 -0.116 0.000 1.224 89 F CB -0.552 38.403 39.000 -0.074 0.000 0.991 89 F HN 0.262 nan 8.300 nan 0.000 0.471 90 K N -0.232 119.828 120.400 -0.566 0.000 2.044 90 K HA -0.166 4.154 4.320 0.001 0.000 0.210 90 K C 2.232 178.395 176.600 -0.728 0.000 1.049 90 K CA 1.808 57.514 56.287 -0.967 0.000 0.927 90 K CB -0.945 30.792 32.500 -1.272 0.000 0.713 90 K HN 0.361 nan 8.250 nan 0.000 0.443 91 G N -0.375 108.157 108.800 -0.446 0.000 2.509 91 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 91 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 91 G C 1.438 176.184 174.900 -0.256 0.000 1.124 91 G CA 0.657 45.568 45.100 -0.314 0.000 0.776 91 G HN 0.444 nan 8.290 nan 0.000 0.547 92 A N 0.475 123.154 122.820 -0.236 0.000 2.014 92 A HA 0.253 4.574 4.320 0.001 0.000 0.218 92 A C 1.864 179.373 177.584 -0.124 0.000 1.163 92 A CA 1.527 53.400 52.037 -0.275 0.000 0.652 92 A CB -0.293 18.332 19.000 -0.625 0.000 0.808 92 A HN 0.826 nan 8.150 nan 0.000 0.449 93 F N -3.356 116.539 119.950 -0.093 0.000 2.876 93 F HA 0.494 5.021 4.527 0.000 0.000 0.344 93 F C 0.052 175.866 175.800 0.024 0.000 1.029 93 F CA -1.237 56.769 58.000 0.010 0.000 1.154 93 F CB 0.198 39.300 39.000 0.171 0.000 1.040 93 F HN -0.178 nan 8.300 nan 0.000 0.576 94 I N 2.500 122.749 120.570 -0.535 0.000 2.692 94 I HA 0.045 4.216 4.170 0.001 0.000 0.284 94 I C 1.079 177.124 176.117 -0.120 0.000 1.159 94 I CA 0.534 61.642 61.300 -0.320 0.000 1.423 94 I CB 0.357 38.102 38.000 -0.426 0.000 1.380 94 I HN 0.466 nan 8.210 nan 0.000 0.580 95 S N 3.460 119.136 115.700 -0.039 0.000 3.698 95 S HA -0.190 4.281 4.470 0.001 0.000 0.338 95 S C 0.050 174.664 174.600 0.023 0.000 1.089 95 S CA 0.829 59.006 58.200 -0.038 0.000 0.991 95 S CB -0.943 62.201 63.200 -0.093 0.000 0.909 95 S HN 0.661 nan 8.310 nan 0.000 0.485 96 K N 0.517 121.002 120.400 0.143 0.000 2.464 96 K HA 0.333 4.653 4.320 0.001 0.000 0.253 96 K C -0.355 176.466 176.600 0.369 0.000 0.933 96 K CA -0.900 55.551 56.287 0.273 0.000 0.801 96 K CB 1.236 33.843 32.500 0.179 0.000 1.271 96 K HN 0.287 nan 8.250 nan 0.000 0.430 97 H N 4.671 123.987 119.070 0.409 0.000 3.004 97 H HA 0.025 4.581 4.556 0.001 0.000 0.316 97 H C -1.780 173.621 175.328 0.122 0.000 1.014 97 H CA -0.856 55.341 56.048 0.248 0.000 1.454 97 H CB 1.089 30.860 29.762 0.016 0.000 1.472 97 H HN 0.313 nan 8.280 nan 0.000 0.571 98 P HA 0.010 nan 4.420 nan 0.000 0.247 98 P C 0.492 177.672 177.300 -0.201 0.000 1.225 98 P CA 0.333 63.321 63.100 -0.187 0.000 0.768 98 P CB -0.220 31.237 31.700 -0.405 0.000 1.020 99 c N -0.962 117.670 118.600 0.053 0.000 3.038 99 c HA 0.263 4.833 4.570 0.001 0.000 0.279 99 c C 0.991 175.143 174.090 0.104 0.000 1.276 99 c CA 0.032 56.403 56.329 0.070 0.000 1.697 99 c CB -0.868 41.732 42.510 0.151 0.000 2.032 99 c HN 0.148 nan 8.230 nan 0.000 0.636 100 D N 0.754 121.242 120.400 0.148 0.000 2.538 100 D HA 0.229 4.869 4.640 0.001 0.000 0.231 100 D C 0.237 176.598 176.300 0.102 0.000 1.229 100 D CA 0.062 54.122 54.000 0.101 0.000 0.828 100 D CB 0.174 41.037 40.800 0.105 0.000 1.035 100 D HN 0.230 nan 8.370 nan 0.000 0.495 101 I N 1.657 122.290 120.570 0.106 0.000 2.575 101 I HA 0.166 4.336 4.170 0.001 0.000 0.285 101 I C 1.259 177.451 176.117 0.124 0.000 1.085 101 I CA -0.075 61.298 61.300 0.122 0.000 1.403 101 I CB 0.629 38.732 38.000 0.171 0.000 1.409 101 I HN -0.075 nan 8.210 nan 0.000 0.557 102 T N 1.138 115.761 114.554 0.116 0.000 2.926 102 T HA 0.418 4.768 4.350 0.001 0.000 0.289 102 T C 0.767 175.570 174.700 0.172 0.000 1.054 102 T CA -0.745 61.425 62.100 0.115 0.000 1.015 102 T CB 2.088 70.999 68.868 0.072 0.000 1.167 102 T HN 0.568 nan 8.240 nan 0.000 0.526 103 E N 0.259 120.549 120.200 0.149 0.000 2.150 103 E HA -0.139 4.211 4.350 0.001 0.000 0.193 103 E C 1.665 178.349 176.600 0.140 0.000 0.985 103 E CA 1.099 57.599 56.400 0.167 0.000 0.814 103 E CB -0.037 29.716 29.700 0.088 0.000 0.752 103 E HN 0.696 nan 8.360 nan 0.000 0.466 104 E N 1.110 121.360 120.200 0.084 0.000 2.110 104 E HA -0.174 4.176 4.350 0.001 0.000 0.193 104 E C 1.598 178.219 176.600 0.034 0.000 0.988 104 E CA 1.000 57.431 56.400 0.052 0.000 0.804 104 E CB -0.088 29.631 29.700 0.033 0.000 0.745 104 E HN 0.201 nan 8.360 nan 0.000 0.458 105 D N -0.424 119.983 120.400 0.013 0.000 2.149 105 D HA -0.178 4.462 4.640 0.001 0.000 0.198 105 D C 1.163 177.371 176.300 -0.153 0.000 0.990 105 D CA 1.123 55.067 54.000 -0.092 0.000 0.839 105 D CB -0.175 40.526 40.800 -0.164 0.000 0.948 105 D HN 0.378 nan 8.370 nan 0.000 0.460 106 Y N 0.492 120.822 120.300 0.049 0.000 2.490 106 Y HA 0.056 4.606 4.550 0.000 0.000 0.281 106 Y C 2.397 178.285 175.900 -0.019 0.000 1.174 106 Y CA -0.062 58.052 58.100 0.023 0.000 1.295 106 Y CB 0.169 38.644 38.460 0.025 0.000 1.062 106 Y HN -0.078 nan 8.280 nan 0.000 0.522 107 Q N 0.590 120.450 119.800 0.100 0.000 2.084 107 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 107 Q C -0.707 175.311 176.000 0.031 0.000 0.978 107 Q CA 1.826 57.660 55.803 0.053 0.000 0.844 107 Q CB -0.680 28.078 28.738 0.032 0.000 0.898 107 Q HN 0.316 nan 8.270 nan 0.000 0.426 108 P HA -0.163 nan 4.420 nan 0.000 0.217 108 P C 1.098 178.403 177.300 0.008 0.000 1.150 108 P CA 0.825 63.927 63.100 0.003 0.000 0.832 108 P CB -0.020 31.670 31.700 -0.017 0.000 0.787 109 L N -1.448 119.788 121.223 0.022 0.000 2.046 109 L HA -0.144 4.196 4.340 0.001 0.000 0.208 109 L C 2.111 178.980 176.870 -0.002 0.000 1.077 109 L CA 2.081 56.929 54.840 0.013 0.000 0.747 109 L CB -1.205 40.866 42.059 0.021 0.000 0.896 109 L HN -0.114 nan 8.230 nan 0.000 0.432 110 M N -0.437 119.166 119.600 0.006 0.000 2.117 110 M HA -0.238 4.243 4.480 0.001 0.000 0.262 110 M C 2.298 178.593 176.300 -0.009 0.000 1.065 110 M CA 1.668 56.956 55.300 -0.020 0.000 1.114 110 M CB -1.194 31.395 32.600 -0.018 0.000 1.361 110 M HN 0.347 nan 8.290 nan 0.000 0.408 111 K N 0.410 120.812 120.400 0.002 0.000 2.057 111 K HA -0.102 4.219 4.320 0.001 0.000 0.207 111 K C 1.931 178.535 176.600 0.006 0.000 1.049 111 K CA 1.030 57.320 56.287 0.006 0.000 0.931 111 K CB 0.016 32.521 32.500 0.008 0.000 0.714 111 K HN 0.291 nan 8.250 nan 0.000 0.440 112 L N -0.651 120.574 121.223 0.003 0.000 2.179 112 L HA 0.021 4.361 4.340 0.001 0.000 0.208 112 L C 2.316 179.182 176.870 -0.007 0.000 1.096 112 L CA 1.041 55.883 54.840 0.003 0.000 0.779 112 L CB -0.165 41.898 42.059 0.007 0.000 0.922 112 L HN 0.357 nan 8.230 nan 0.000 0.443 113 G N -1.220 107.571 108.800 -0.016 0.000 2.838 113 G HA2 -0.009 3.951 3.960 0.001 0.000 0.210 113 G HA3 -0.009 3.951 3.960 0.001 0.000 0.210 113 G C 0.593 175.472 174.900 -0.035 0.000 1.153 113 G CA -0.005 45.075 45.100 -0.034 0.000 0.778 113 G HN 0.143 nan 8.290 nan 0.000 0.539 114 T N 1.494 116.040 114.554 -0.014 0.000 2.817 114 T HA 0.443 4.793 4.350 0.001 0.000 0.293 114 T C 0.223 174.935 174.700 0.019 0.000 0.964 114 T CA -0.305 61.798 62.100 0.006 0.000 1.085 114 T CB 1.394 70.271 68.868 0.015 0.000 0.921 114 T HN 0.509 nan 8.240 nan 0.000 0.502 115 Q N 1.333 121.154 119.800 0.036 0.000 2.814 115 Q HA 0.570 4.910 4.340 0.001 0.000 0.283 115 Q C -1.124 174.907 176.000 0.052 0.000 1.071 115 Q CA -1.022 54.804 55.803 0.038 0.000 0.849 115 Q CB 0.953 29.712 28.738 0.034 0.000 1.437 115 Q HN 0.374 nan 8.270 nan 0.000 0.492 116 T N 1.876 116.454 114.554 0.040 0.000 2.832 116 T HA 0.404 4.754 4.350 0.001 0.000 0.313 116 T C -0.011 174.700 174.700 0.018 0.000 1.035 116 T CA -0.566 61.555 62.100 0.035 0.000 0.950 116 T CB 0.317 69.198 68.868 0.023 0.000 0.984 116 T HN 0.456 nan 8.240 nan 0.000 0.486 117 V N 2.077 122.020 119.914 0.049 0.000 2.863 117 V HA 0.699 4.819 4.120 0.001 0.000 0.307 117 V C -2.571 173.514 176.094 -0.014 0.000 1.061 117 V CA -2.760 59.537 62.300 -0.005 0.000 1.024 117 V CB 0.454 32.412 31.823 0.226 0.000 1.049 117 V HN 0.436 nan 8.190 nan 0.000 0.471 118 P HA 0.283 nan 4.420 nan 0.000 0.273 118 P C 0.829 178.241 177.300 0.186 0.000 1.319 118 P CA -0.326 62.772 63.100 -0.002 0.000 0.885 118 P CB 0.148 31.809 31.700 -0.066 0.000 1.015 119 c N 1.126 119.803 118.600 0.130 0.000 2.437 119 c HA -0.049 4.521 4.570 0.001 0.000 0.283 119 c C 1.565 175.710 174.090 0.091 0.000 1.424 119 c CA 0.416 56.810 56.329 0.108 0.000 1.782 119 c CB -1.468 41.062 42.510 0.034 0.000 1.833 119 c HN 0.504 nan 8.230 nan 0.000 0.532 120 N N 0.106 118.875 118.700 0.115 0.000 2.270 120 N HA 0.031 4.771 4.740 0.001 0.000 0.198 120 N C 0.744 176.351 175.510 0.161 0.000 1.117 120 N CA 0.254 53.363 53.050 0.098 0.000 0.845 120 N CB -0.357 38.178 38.487 0.079 0.000 0.980 120 N HN 0.521 nan 8.380 nan 0.000 0.486 121 K N 0.672 121.224 120.400 0.253 0.000 2.536 121 K HA 0.337 4.657 4.320 0.001 0.000 0.203 121 K C -0.056 176.719 176.600 0.292 0.000 1.063 121 K CA -0.335 56.145 56.287 0.321 0.000 1.063 121 K CB 1.138 33.866 32.500 0.381 0.000 0.843 121 K HN 0.183 nan 8.250 nan 0.000 0.521 122 I N 1.985 122.601 120.570 0.077 0.000 2.474 122 I HA 0.062 4.232 4.170 0.001 0.000 0.287 122 I C -0.242 175.796 176.117 -0.133 0.000 1.048 122 I CA -0.666 60.468 61.300 -0.277 0.000 1.383 122 I CB 0.674 38.416 38.000 -0.430 0.000 1.412 122 I HN -0.140 nan 8.210 nan 0.000 0.531 123 L N 8.405 129.553 121.223 -0.126 0.000 2.342 123 L HA 0.501 4.841 4.340 0.001 0.000 0.276 123 L C -0.669 176.222 176.870 0.034 0.000 0.997 123 L CA -0.138 54.678 54.840 -0.039 0.000 0.838 123 L CB 0.869 42.953 42.059 0.043 0.000 1.224 123 L HN 0.405 nan 8.230 nan 0.000 0.416 124 L N 4.751 125.945 121.223 -0.049 0.000 2.439 124 L HA 0.615 4.955 4.340 0.001 0.000 0.259 124 L C -0.445 176.343 176.870 -0.135 0.000 1.129 124 L CA -0.605 54.161 54.840 -0.123 0.000 0.803 124 L CB 1.023 43.026 42.059 -0.092 0.000 1.161 124 L HN 0.682 nan 8.230 nan 0.000 0.462 125 W N -0.360 120.804 121.300 -0.226 0.000 3.025 125 W HA 0.595 5.256 4.660 0.000 0.000 0.343 125 W C -1.534 174.801 176.519 -0.307 0.000 1.246 125 W CA -0.894 56.279 57.345 -0.285 0.000 1.178 125 W CB 1.491 30.865 29.460 -0.144 0.000 1.463 125 W HN 0.402 nan 8.180 nan 0.000 0.578 126 S N 1.872 117.641 115.700 0.115 0.000 2.733 126 S HA 0.429 4.899 4.470 0.001 0.000 0.294 126 S C 0.321 175.066 174.600 0.241 0.000 1.149 126 S CA -0.448 57.829 58.200 0.129 0.000 1.034 126 S CB 0.430 63.632 63.200 0.003 0.000 1.015 126 S HN 0.562 nan 8.310 nan 0.000 0.486 127 R N 2.371 123.066 120.500 0.325 0.000 3.770 127 R HA -0.164 4.177 4.340 0.001 0.000 0.305 127 R C -0.117 176.209 176.300 0.044 0.000 1.184 127 R CA 1.125 57.312 56.100 0.146 0.000 0.823 127 R CB -2.577 27.757 30.300 0.057 0.000 1.285 127 R HN 0.770 nan 8.270 nan 0.000 0.499 128 I N -0.594 119.977 120.570 0.002 0.000 2.772 128 I HA 0.101 4.272 4.170 0.001 0.000 0.326 128 I C 1.296 177.099 176.117 -0.524 0.000 1.461 128 I CA -0.267 60.934 61.300 -0.166 0.000 0.815 128 I CB 0.278 38.252 38.000 -0.045 0.000 1.942 128 I HN 0.088 nan 8.210 nan 0.000 0.579 129 K N 0.939 120.785 120.400 -0.924 0.000 1.984 129 K HA -0.122 4.198 4.320 0.001 0.000 0.209 129 K C 1.117 177.292 176.600 -0.708 0.000 1.046 129 K CA 1.975 57.348 56.287 -1.525 0.000 0.934 129 K CB 0.117 31.795 32.500 -1.370 0.000 0.717 129 K HN 0.467 nan 8.250 nan 0.000 0.438 130 D N 0.673 120.831 120.400 -0.402 0.000 2.178 130 D HA -0.135 4.505 4.640 0.001 0.000 0.202 130 D C 1.931 178.173 176.300 -0.097 0.000 0.974 130 D CA 0.681 54.565 54.000 -0.192 0.000 0.841 130 D CB 0.116 40.832 40.800 -0.140 0.000 0.953 130 D HN 0.143 nan 8.370 nan 0.000 0.478 131 L N 1.262 122.411 121.223 -0.123 0.000 2.109 131 L HA -0.021 4.319 4.340 0.001 0.000 0.207 131 L C 2.296 179.172 176.870 0.011 0.000 1.086 131 L CA 1.218 56.035 54.840 -0.037 0.000 0.760 131 L CB -0.687 41.347 42.059 -0.042 0.000 0.910 131 L HN -0.112 nan 8.230 nan 0.000 0.437 132 A N -1.666 121.100 122.820 -0.091 0.000 1.877 132 A HA -0.278 4.043 4.320 0.001 0.000 0.216 132 A C 2.402 180.058 177.584 0.119 0.000 1.186 132 A CA 1.761 53.795 52.037 -0.004 0.000 0.620 132 A CB -1.003 17.901 19.000 -0.160 0.000 0.822 132 A HN 0.629 nan 8.150 nan 0.000 0.443 133 H N -0.736 118.306 119.070 -0.047 0.000 2.389 133 H HA -0.121 4.436 4.556 0.001 0.000 0.299 133 H C 2.224 177.596 175.328 0.075 0.000 1.081 133 H CA 1.884 57.955 56.048 0.038 0.000 1.345 133 H CB -0.039 29.717 29.762 -0.010 0.000 1.393 133 H HN 0.708 nan 8.280 nan 0.000 0.520 134 Q N -0.318 119.564 119.800 0.137 0.000 2.170 134 Q HA -0.177 4.163 4.340 0.001 0.000 0.203 134 Q C 2.149 178.201 176.000 0.088 0.000 0.976 134 Q CA 1.413 57.273 55.803 0.094 0.000 0.858 134 Q CB -0.184 28.601 28.738 0.079 0.000 0.907 134 Q HN 0.428 nan 8.270 nan 0.000 0.433 135 F N 0.866 120.816 119.950 0.001 0.000 2.146 135 F HA -0.140 4.388 4.527 0.001 0.000 0.298 135 F C 2.085 177.889 175.800 0.006 0.000 1.096 135 F CA 1.802 59.813 58.000 0.018 0.000 1.275 135 F CB -0.269 38.775 39.000 0.073 0.000 1.008 135 F HN 0.101 nan 8.300 nan 0.000 0.480 136 T N -1.441 113.161 114.554 0.081 0.000 3.155 136 T HA -0.100 4.250 4.350 0.001 0.000 0.264 136 T C 1.277 175.893 174.700 -0.140 0.000 1.160 136 T CA 0.365 62.446 62.100 -0.031 0.000 1.075 136 T CB -0.345 68.519 68.868 -0.007 0.000 0.921 136 T HN 0.307 nan 8.240 nan 0.000 0.533 137 Q N 0.829 120.538 119.800 -0.151 0.000 2.444 137 Q HA 0.247 4.587 4.340 0.001 0.000 0.206 137 Q C 0.981 176.891 176.000 -0.150 0.000 0.948 137 Q CA -0.024 55.710 55.803 -0.116 0.000 0.946 137 Q CB -0.420 28.279 28.738 -0.066 0.000 1.027 137 Q HN 0.459 nan 8.270 nan 0.000 0.513 142 M N 0.733 120.457 119.600 0.207 0.000 2.163 142 M HA 0.523 5.003 4.480 0.001 0.000 0.305 142 M C -0.320 176.216 176.300 0.392 0.000 1.166 142 M CA -0.436 55.050 55.300 0.309 0.000 1.132 142 M CB 0.967 33.730 32.600 0.272 0.000 1.413 142 M HN 0.204 nan 8.290 nan 0.000 0.478 143 F N -1.149 118.917 119.950 0.193 0.000 2.608 143 F HA 0.694 5.221 4.527 0.001 0.000 0.309 143 F C -0.400 175.593 175.800 0.321 0.000 1.103 143 F CA -0.971 57.165 58.000 0.227 0.000 0.954 143 F CB 1.044 40.176 39.000 0.220 0.000 1.267 143 F HN 0.657 nan 8.300 nan 0.000 0.444 144 T N 0.677 115.346 114.554 0.192 0.000 2.884 144 T HA 0.316 4.666 4.350 0.001 0.000 0.277 144 T C 0.717 175.457 174.700 0.066 0.000 0.976 144 T CA -0.483 61.724 62.100 0.177 0.000 0.956 144 T CB 1.493 70.614 68.868 0.421 0.000 1.113 144 T HN 0.925 nan 8.240 nan 0.000 0.554 145 L N 1.152 122.268 121.223 -0.178 0.000 2.127 145 L HA 0.124 4.464 4.340 0.001 0.000 0.211 145 L C 2.738 179.626 176.870 0.029 0.000 1.089 145 L CA 2.254 56.794 54.840 -0.500 0.000 0.757 145 L CB -1.436 40.307 42.059 -0.527 0.000 0.899 145 L HN 0.914 nan 8.230 nan 0.000 0.434 146 A N -1.075 121.884 122.820 0.232 0.000 2.084 146 A HA -0.225 4.095 4.320 0.001 0.000 0.221 146 A C 1.853 179.686 177.584 0.415 0.000 1.161 146 A CA 1.933 54.164 52.037 0.322 0.000 0.653 146 A CB -0.688 18.475 19.000 0.272 0.000 0.802 146 A HN 0.597 nan 8.150 nan 0.000 0.457 147 D N -0.281 120.381 120.400 0.437 0.000 2.349 147 D HA 0.004 4.644 4.640 0.001 0.000 0.215 147 D C 0.940 177.509 176.300 0.448 0.000 1.016 147 D CA 1.052 55.355 54.000 0.506 0.000 0.870 147 D CB -0.106 41.032 40.800 0.564 0.000 0.917 147 D HN 0.604 nan 8.370 nan 0.000 0.524 148 T N -1.115 113.629 114.554 0.317 0.000 2.899 148 T HA 0.158 4.508 4.350 0.001 0.000 0.284 148 T C 1.391 176.031 174.700 -0.099 0.000 1.004 148 T CA -0.836 61.352 62.100 0.146 0.000 1.043 148 T CB 1.986 70.902 68.868 0.081 0.000 1.013 148 T HN -0.193 nan 8.240 nan 0.000 0.518 149 L N 1.871 122.765 121.223 -0.548 0.000 1.978 149 L HA -0.085 4.256 4.340 0.001 0.000 0.218 149 L C 2.273 178.981 176.870 -0.270 0.000 1.075 149 L CA 1.787 56.070 54.840 -0.928 0.000 0.767 149 L CB -1.292 40.359 42.059 -0.680 0.000 0.890 149 L HN 0.846 nan 8.230 nan 0.000 0.434 150 L N -0.801 120.351 121.223 -0.117 0.000 2.141 150 L HA -0.093 4.247 4.340 0.001 0.000 0.209 150 L C 2.488 179.441 176.870 0.137 0.000 1.094 150 L CA 1.111 55.961 54.840 0.016 0.000 0.763 150 L CB -1.208 40.834 42.059 -0.027 0.000 0.908 150 L HN 0.512 nan 8.230 nan 0.000 0.437 151 G N -1.260 107.628 108.800 0.147 0.000 2.408 151 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 151 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 151 G C 1.491 176.616 174.900 0.374 0.000 1.150 151 G CA 0.403 45.704 45.100 0.334 0.000 0.776 151 G HN 0.335 nan 8.290 nan 0.000 0.542 152 Y N 0.968 121.367 120.300 0.166 0.000 2.242 152 Y HA 0.065 4.616 4.550 0.001 0.000 0.291 152 Y C 2.525 178.516 175.900 0.151 0.000 1.137 152 Y CA 1.041 59.255 58.100 0.190 0.000 1.181 152 Y CB -0.009 38.596 38.460 0.241 0.000 0.989 152 Y HN 0.082 nan 8.280 nan 0.000 0.527 153 L N -0.770 120.574 121.223 0.202 0.000 2.027 153 L HA -0.151 4.189 4.340 0.001 0.000 0.206 153 L C 2.539 179.445 176.870 0.060 0.000 1.074 153 L CA 1.270 56.175 54.840 0.109 0.000 0.745 153 L CB -0.827 41.310 42.059 0.129 0.000 0.898 153 L HN 0.281 nan 8.230 nan 0.000 0.433 154 A N -1.263 121.619 122.820 0.103 0.000 2.178 154 A HA -0.073 4.247 4.320 0.001 0.000 0.211 154 A C 0.576 178.439 177.584 0.466 0.000 1.157 154 A CA -0.116 52.005 52.037 0.139 0.000 0.780 154 A CB -0.457 18.354 19.000 -0.315 0.000 0.828 154 A HN 0.299 nan 8.150 nan 0.000 0.476 155 D N 1.423 122.064 120.400 0.402 0.000 2.581 155 D HA 0.107 4.747 4.640 0.001 0.000 0.238 155 D C -0.296 176.152 176.300 0.247 0.000 1.145 155 D CA 0.952 55.166 54.000 0.357 0.000 0.866 155 D CB -0.014 40.871 40.800 0.141 0.000 1.151 155 D HN 0.239 nan 8.370 nan 0.000 0.500 156 D N 1.648 122.195 120.400 0.246 0.000 2.811 156 D HA -0.198 4.443 4.640 0.001 0.000 0.231 156 D C -0.430 175.987 176.300 0.195 0.000 1.157 156 D CA 0.659 54.753 54.000 0.157 0.000 0.716 156 D CB -1.120 39.721 40.800 0.068 0.000 1.077 156 D HN 0.395 nan 8.370 nan 0.000 0.428 157 L N -0.844 120.573 121.223 0.324 0.000 2.313 157 L HA 0.630 4.971 4.340 0.001 0.000 0.268 157 L C 0.777 177.841 176.870 0.324 0.000 1.010 157 L CA -0.549 54.509 54.840 0.362 0.000 0.814 157 L CB 2.072 44.446 42.059 0.524 0.000 1.304 157 L HN -0.206 nan 8.230 nan 0.000 0.441 158 T N -0.107 114.558 114.554 0.185 0.000 2.906 158 T HA 0.669 5.019 4.350 0.001 0.000 0.295 158 T C -1.616 172.974 174.700 -0.184 0.000 1.061 158 T CA -0.449 61.589 62.100 -0.103 0.000 1.000 158 T CB 1.645 70.437 68.868 -0.126 0.000 1.103 158 T HN 0.640 nan 8.240 nan 0.000 0.486 159 W N 0.800 121.753 121.300 -0.578 0.000 3.419 159 W HA 0.648 5.308 4.660 0.001 0.000 0.298 159 W C -1.284 174.805 176.519 -0.717 0.000 1.260 159 W CA -1.270 55.532 57.345 -0.905 0.000 1.199 159 W CB -0.008 28.445 29.460 -1.679 0.000 1.349 159 W HN 1.006 nan 8.180 nan 0.000 0.557 160 c N 1.065 119.413 118.600 -0.421 0.000 3.320 160 c HA 1.044 5.615 4.570 0.001 0.000 0.335 160 c C 0.355 174.533 174.090 0.147 0.000 1.430 160 c CA -0.006 56.178 56.329 -0.242 0.000 1.271 160 c CB 1.511 43.862 42.510 -0.265 0.000 1.609 160 c HN 1.526 nan 8.230 nan 0.000 0.457 161 G N -0.267 108.727 108.800 0.323 0.000 3.107 161 G HA2 0.788 4.748 3.960 0.001 0.000 0.232 161 G HA3 0.788 4.748 3.960 0.001 0.000 0.232 161 G C -1.453 173.557 174.900 0.184 0.000 1.339 161 G CA -0.562 44.710 45.100 0.287 0.000 1.033 161 G HN 0.939 nan 8.290 nan 0.000 0.567 162 E N -1.292 119.010 120.200 0.170 0.000 2.312 162 E HA 0.354 4.704 4.350 0.001 0.000 0.267 162 E C -0.134 176.601 176.600 0.224 0.000 0.894 162 E CA -0.846 55.671 56.400 0.194 0.000 0.773 162 E CB 2.632 32.429 29.700 0.162 0.000 1.241 162 E HN 0.242 nan 8.360 nan 0.000 0.432 163 F N 1.739 121.765 119.950 0.126 0.000 2.186 163 F HA -0.085 4.442 4.527 0.001 0.000 0.299 163 F C 1.169 177.045 175.800 0.126 0.000 1.090 163 F CA 1.642 59.736 58.000 0.157 0.000 1.307 163 F CB 0.422 39.578 39.000 0.259 0.000 1.019 163 F HN 0.467 nan 8.300 nan 0.000 0.489 164 D N -0.823 119.650 120.400 0.121 0.000 2.367 164 D HA 0.050 4.691 4.640 0.001 0.000 0.207 164 D C 0.791 177.082 176.300 -0.015 0.000 1.034 164 D CA 0.927 54.939 54.000 0.020 0.000 0.861 164 D CB 0.260 41.143 40.800 0.139 0.000 0.943 164 D HN 0.309 nan 8.370 nan 0.000 0.515 165 T N -2.178 112.381 114.554 0.008 0.000 2.887 165 T HA 0.302 4.653 4.350 0.001 0.000 0.292 165 T C 0.684 175.379 174.700 -0.009 0.000 1.087 165 T CA -0.680 61.420 62.100 0.001 0.000 1.009 165 T CB 1.911 70.795 68.868 0.028 0.000 1.203 165 T HN -0.164 nan 8.240 nan 0.000 0.518 166 S N -0.679 115.012 115.700 -0.013 0.000 2.679 166 S HA 0.299 4.770 4.470 0.001 0.000 0.233 166 S C 0.163 174.763 174.600 0.001 0.000 0.951 166 S CA -0.626 57.559 58.200 -0.027 0.000 0.973 166 S CB -0.728 62.450 63.200 -0.036 0.000 0.778 166 S HN 0.642 nan 8.310 nan 0.000 0.477 167 K N 0.979 121.401 120.400 0.036 0.000 2.123 167 K HA 0.529 4.849 4.320 0.001 0.000 0.259 167 K C -0.389 176.263 176.600 0.086 0.000 0.960 167 K CA -0.715 55.618 56.287 0.076 0.000 0.872 167 K CB 1.344 33.901 32.500 0.094 0.000 1.079 167 K HN 0.236 nan 8.250 nan 0.000 0.440 168 I N 2.196 122.827 120.570 0.103 0.000 2.529 168 I HA -0.014 4.156 4.170 0.001 0.000 0.284 168 I C 0.255 176.298 176.117 -0.124 0.000 1.082 168 I CA -0.280 61.029 61.300 0.014 0.000 1.406 168 I CB 0.590 38.558 38.000 -0.054 0.000 1.405 168 I HN 0.512 nan 8.210 nan 0.000 0.548 169 N N 5.984 124.603 118.700 -0.135 0.000 2.500 169 N HA 0.131 4.872 4.740 0.001 0.000 0.236 169 N C -0.097 175.316 175.510 -0.163 0.000 1.022 169 N CA -0.064 52.955 53.050 -0.052 0.000 0.935 169 N CB 0.357 38.882 38.487 0.064 0.000 1.147 169 N HN 0.350 nan 8.380 nan 0.000 0.512 170 Y N 1.171 121.528 120.300 0.095 0.000 2.511 170 Y HA 0.114 4.665 4.550 0.000 0.000 0.279 170 Y C 2.028 177.967 175.900 0.066 0.000 1.157 170 Y CA 0.126 58.270 58.100 0.073 0.000 1.300 170 Y CB 0.435 38.938 38.460 0.071 0.000 1.052 170 Y HN 0.505 nan 8.280 nan 0.000 0.529 171 Q N 0.453 120.362 119.800 0.182 0.000 1.994 171 Q HA -0.024 4.316 4.340 0.001 0.000 0.198 171 Q C 0.524 176.597 176.000 0.123 0.000 0.976 171 Q CA 1.494 57.379 55.803 0.136 0.000 0.828 171 Q CB 0.032 28.836 28.738 0.109 0.000 0.894 171 Q HN 0.421 nan 8.270 nan 0.000 0.432 172 S N -1.765 114.022 115.700 0.146 0.000 2.578 172 S HA 0.518 4.988 4.470 0.001 0.000 0.272 172 S C -1.148 173.593 174.600 0.234 0.000 1.145 172 S CA -1.114 57.192 58.200 0.177 0.000 0.835 172 S CB 1.563 64.882 63.200 0.199 0.000 1.104 172 S HN 0.248 nan 8.310 nan 0.000 0.458 173 c N 1.712 120.385 118.600 0.121 0.000 2.898 173 c HA 0.770 5.340 4.570 0.001 0.000 0.304 173 c C -2.721 171.249 174.090 -0.200 0.000 1.237 173 c CA -1.303 54.948 56.329 -0.131 0.000 1.529 173 c CB 1.681 44.057 42.510 -0.223 0.000 2.021 173 c HN 0.784 nan 8.230 nan 0.000 0.474 174 P HA 0.089 nan 4.420 nan 0.000 0.265 174 P C -0.960 176.253 177.300 -0.145 0.000 1.187 174 P CA 0.453 63.288 63.100 -0.442 0.000 0.766 174 P CB 0.364 31.621 31.700 -0.737 0.000 0.820 175 D N 1.700 122.097 120.400 -0.004 0.000 2.264 175 D HA 0.075 4.716 4.640 0.001 0.000 0.250 175 D C 0.810 177.152 176.300 0.070 0.000 1.113 175 D CA -0.424 53.608 54.000 0.052 0.000 0.871 175 D CB 0.361 41.210 40.800 0.081 0.000 1.167 175 D HN 0.368 nan 8.370 nan 0.000 0.447 176 W N 5.073 126.334 121.300 -0.065 0.000 2.321 176 W HA -0.221 4.440 4.660 0.001 0.000 0.306 176 W C 1.963 178.465 176.519 -0.028 0.000 1.217 176 W CA 1.505 58.818 57.345 -0.054 0.000 1.257 176 W CB 0.052 29.483 29.460 -0.047 0.000 1.145 176 W HN 0.513 nan 8.180 nan 0.000 0.509 177 R N 0.211 120.686 120.500 -0.043 0.000 2.057 177 R HA -0.029 4.311 4.340 0.001 0.000 0.224 177 R C 2.312 178.506 176.300 -0.177 0.000 1.136 177 R CA 1.439 57.372 56.100 -0.279 0.000 0.968 177 R CB -0.343 29.962 30.300 0.009 0.000 0.863 177 R HN 0.067 nan 8.270 nan 0.000 0.433 178 K N -0.125 120.248 120.400 -0.045 0.000 2.062 178 K HA -0.061 4.259 4.320 0.001 0.000 0.205 178 K C 1.237 177.837 176.600 0.001 0.000 1.051 178 K CA 1.515 57.796 56.287 -0.011 0.000 0.941 178 K CB 0.106 32.630 32.500 0.039 0.000 0.719 178 K HN 0.263 nan 8.250 nan 0.000 0.440 179 D N -0.569 119.841 120.400 0.017 0.000 2.735 179 D HA 0.042 4.683 4.640 0.001 0.000 0.267 179 D C 0.843 177.141 176.300 -0.003 0.000 1.081 179 D CA 0.789 54.840 54.000 0.086 0.000 0.980 179 D CB 0.299 41.214 40.800 0.191 0.000 1.129 179 D HN 0.296 nan 8.370 nan 0.000 0.459 180 c N -0.692 117.850 118.600 -0.098 0.000 3.302 180 c HA 0.508 5.078 4.570 0.001 0.000 0.347 180 c C 1.399 175.387 174.090 -0.171 0.000 1.218 180 c CA -0.408 55.842 56.329 -0.132 0.000 1.234 180 c CB 1.127 43.590 42.510 -0.078 0.000 1.551 180 c HN 0.251 nan 8.230 nan 0.000 0.501 181 S N 0.417 116.010 115.700 -0.179 0.000 2.425 181 S HA -0.021 4.450 4.470 0.001 0.000 0.225 181 S C 0.549 175.190 174.600 0.069 0.000 1.024 181 S CA 0.830 58.967 58.200 -0.106 0.000 0.951 181 S CB -0.485 62.636 63.200 -0.132 0.000 0.796 181 S HN 0.815 nan 8.310 nan 0.000 0.498 182 N N 3.828 122.542 118.700 0.024 0.000 3.091 182 N HA 0.202 4.942 4.740 0.001 0.000 0.301 182 N C -0.695 174.839 175.510 0.041 0.000 1.325 182 N CA -0.070 53.016 53.050 0.059 0.000 1.143 182 N CB -0.403 38.114 38.487 0.050 0.000 1.450 182 N HN 0.762 nan 8.380 nan 0.000 0.542 183 N N -1.474 117.238 118.700 0.021 0.000 2.482 183 N HA 0.391 5.131 4.740 0.001 0.000 0.279 183 N C -2.061 173.443 175.510 -0.010 0.000 1.182 183 N CA -1.533 51.478 53.050 -0.065 0.000 0.969 183 N CB 0.862 39.249 38.487 -0.167 0.000 1.201 183 N HN -0.230 nan 8.380 nan 0.000 0.523 184 P HA -0.179 nan 4.420 nan 0.000 0.216 184 P C 1.169 178.431 177.300 -0.063 0.000 1.153 184 P CA 0.919 64.053 63.100 0.055 0.000 0.858 184 P CB 0.167 31.745 31.700 -0.203 0.000 0.789 185 V N -0.519 119.055 119.914 -0.566 0.000 2.270 185 V HA -0.203 3.918 4.120 0.001 0.000 0.245 185 V C 2.402 178.497 176.094 0.001 0.000 1.043 185 V CA 2.355 64.284 62.300 -0.619 0.000 1.014 185 V CB -1.421 29.969 31.823 -0.722 0.000 0.645 185 V HN 0.136 nan 8.190 nan 0.000 0.447 186 S N -0.038 115.690 115.700 0.047 0.000 2.368 186 S HA -0.167 4.303 4.470 0.001 0.000 0.225 186 S C 1.991 176.691 174.600 0.166 0.000 1.030 186 S CA 1.551 59.844 58.200 0.155 0.000 0.999 186 S CB -0.252 63.073 63.200 0.207 0.000 0.844 186 S HN 0.367 nan 8.310 nan 0.000 0.459 187 V N 1.399 121.411 119.914 0.162 0.000 2.515 187 V HA -0.132 3.988 4.120 0.001 0.000 0.250 187 V C 1.828 177.930 176.094 0.012 0.000 1.058 187 V CA 1.609 64.007 62.300 0.164 0.000 1.064 187 V CB -0.778 31.212 31.823 0.277 0.000 0.675 187 V HN 0.511 nan 8.190 nan 0.000 0.461 188 F N 0.118 119.898 119.950 -0.284 0.000 2.069 188 F HA -0.222 4.305 4.527 0.000 0.000 0.298 188 F C 2.032 177.550 175.800 -0.470 0.000 1.113 188 F CA 1.833 59.350 58.000 -0.806 0.000 1.214 188 F CB -0.435 38.166 39.000 -0.665 0.000 0.978 188 F HN 0.160 nan 8.300 nan 0.000 0.474 189 W N 0.860 122.092 121.300 -0.112 0.000 2.402 189 W HA -0.095 4.565 4.660 0.000 0.000 0.286 189 W C 2.629 179.003 176.519 -0.242 0.000 1.221 189 W CA 1.251 58.481 57.345 -0.192 0.000 1.257 189 W CB -0.351 29.104 29.460 -0.008 0.000 1.120 189 W HN -0.035 nan 8.180 nan 0.000 0.551 190 K N -0.104 120.314 120.400 0.031 0.000 2.025 190 K HA -0.144 4.177 4.320 0.001 0.000 0.207 190 K C 1.898 178.447 176.600 -0.084 0.000 1.049 190 K CA 1.998 58.281 56.287 -0.007 0.000 0.933 190 K CB -0.353 32.167 32.500 0.032 0.000 0.714 190 K HN -0.051 nan 8.250 nan 0.000 0.438 191 T N 0.464 114.912 114.554 -0.176 0.000 2.674 191 T HA -0.128 4.222 4.350 0.001 0.000 0.265 191 T C 1.859 176.408 174.700 -0.252 0.000 1.039 191 T CA 1.487 63.469 62.100 -0.196 0.000 1.150 191 T CB -0.238 68.493 68.868 -0.228 0.000 0.864 191 T HN -0.018 nan 8.240 nan 0.000 0.427 192 V N 1.391 121.026 119.914 -0.466 0.000 2.427 192 V HA -0.150 3.970 4.120 0.001 0.000 0.248 192 V C 2.733 178.745 176.094 -0.137 0.000 1.051 192 V CA 1.658 63.719 62.300 -0.398 0.000 1.048 192 V CB -0.685 30.696 31.823 -0.736 0.000 0.666 192 V HN 0.440 nan 8.190 nan 0.000 0.456 193 S N -0.476 115.175 115.700 -0.082 0.000 2.356 193 S HA -0.241 4.229 4.470 0.001 0.000 0.223 193 S C 2.075 176.707 174.600 0.053 0.000 1.032 193 S CA 1.895 60.110 58.200 0.025 0.000 1.005 193 S CB -0.385 62.823 63.200 0.012 0.000 0.867 193 S HN 0.588 nan 8.310 nan 0.000 0.449 194 R N 1.235 121.737 120.500 0.003 0.000 2.094 194 R HA -0.090 4.250 4.340 0.001 0.000 0.239 194 R C 2.388 178.703 176.300 0.026 0.000 1.137 194 R CA 1.615 57.719 56.100 0.007 0.000 0.943 194 R CB -0.189 30.104 30.300 -0.011 0.000 0.850 194 R HN 0.245 nan 8.270 nan 0.000 0.433 195 R N -0.916 119.598 120.500 0.023 0.000 2.120 195 R HA -0.136 4.204 4.340 0.001 0.000 0.234 195 R C 2.154 178.523 176.300 0.114 0.000 1.123 195 R CA 1.513 57.640 56.100 0.044 0.000 0.975 195 R CB -0.352 29.958 30.300 0.016 0.000 0.866 195 R HN 0.243 nan 8.270 nan 0.000 0.446 196 F N 0.974 120.906 119.950 -0.031 0.000 2.146 196 F HA -0.070 4.458 4.527 0.000 0.000 0.298 196 F C 2.167 177.959 175.800 -0.014 0.000 1.096 196 F CA 1.151 59.146 58.000 -0.009 0.000 1.275 196 F CB -0.405 38.585 39.000 -0.016 0.000 1.008 196 F HN -0.031 nan 8.300 nan 0.000 0.480 197 A N -0.248 122.576 122.820 0.006 0.000 1.969 197 A HA -0.173 4.148 4.320 0.001 0.000 0.218 197 A C 2.097 179.627 177.584 -0.091 0.000 1.169 197 A CA 1.701 53.686 52.037 -0.087 0.000 0.635 197 A CB -0.777 18.204 19.000 -0.032 0.000 0.810 197 A HN 0.513 nan 8.150 nan 0.000 0.445 198 E N -0.472 119.701 120.200 -0.044 0.000 2.274 198 E HA -0.003 4.348 4.350 0.001 0.000 0.194 198 E C 2.025 178.597 176.600 -0.046 0.000 0.996 198 E CA 0.680 57.059 56.400 -0.036 0.000 0.840 198 E CB -0.147 29.547 29.700 -0.011 0.000 0.772 198 E HN 0.637 nan 8.360 nan 0.000 0.491 199 A N 1.268 124.050 122.820 -0.064 0.000 2.072 199 A HA 0.282 4.602 4.320 0.001 0.000 0.216 199 A C 1.342 178.864 177.584 -0.103 0.000 1.156 199 A CA 0.408 52.410 52.037 -0.058 0.000 0.701 199 A CB -0.023 18.970 19.000 -0.011 0.000 0.816 199 A HN 0.220 nan 8.150 nan 0.000 0.458 200 A N -0.387 122.320 122.820 -0.188 0.000 2.520 200 A HA 0.400 4.721 4.320 0.001 0.000 0.235 200 A C 0.556 178.078 177.584 -0.102 0.000 1.065 200 A CA 0.457 52.380 52.037 -0.190 0.000 0.764 200 A CB -0.669 18.181 19.000 -0.250 0.000 1.002 200 A HN 1.472 nan 8.150 nan 0.000 0.502 201 c N 0.387 118.943 118.600 -0.074 0.000 3.236 201 c HA 0.851 5.421 4.570 0.001 0.000 0.312 201 c C 0.289 174.351 174.090 -0.046 0.000 1.374 201 c CA 0.033 56.334 56.329 -0.047 0.000 1.455 201 c CB 0.858 43.356 42.510 -0.020 0.000 1.834 201 c HN 1.061 nan 8.230 nan 0.000 0.460 202 D N 0.405 120.782 120.400 -0.039 0.000 4.207 202 D HA -0.222 4.419 4.640 0.001 0.000 0.160 202 D C -0.137 176.120 176.300 -0.073 0.000 0.724 202 D CA 2.130 56.107 54.000 -0.038 0.000 1.104 202 D CB -1.256 39.537 40.800 -0.013 0.000 0.509 202 D HN 0.908 nan 8.370 nan 0.000 0.475 203 V N 1.045 120.904 119.914 -0.091 0.000 2.347 203 V HA 0.507 4.628 4.120 0.001 0.000 0.280 203 V C 0.103 176.030 176.094 -0.277 0.000 1.021 203 V CA -0.669 61.514 62.300 -0.196 0.000 0.847 203 V CB 1.629 33.330 31.823 -0.204 0.000 0.990 203 V HN 0.282 nan 8.190 nan 0.000 0.444 204 V N 4.956 124.685 119.914 -0.307 0.000 2.427 204 V HA 0.432 4.552 4.120 0.001 0.000 0.286 204 V C -0.403 175.431 176.094 -0.432 0.000 1.034 204 V CA -0.663 61.471 62.300 -0.277 0.000 0.893 204 V CB 1.414 33.133 31.823 -0.174 0.000 0.982 204 V HN 0.892 nan 8.190 nan 0.000 0.452 205 H N 2.157 121.048 119.070 -0.299 0.000 2.458 205 H HA 0.676 5.232 4.556 0.000 0.000 0.330 205 H C -0.515 174.528 175.328 -0.474 0.000 1.111 205 H CA -0.403 55.318 56.048 -0.544 0.000 1.245 205 H CB 1.969 31.217 29.762 -0.857 0.000 1.456 205 H HN 0.457 nan 8.280 nan 0.000 0.488 206 V N 5.018 124.700 119.914 -0.386 0.000 2.531 206 V HA 0.284 4.405 4.120 0.001 0.000 0.301 206 V C -0.625 175.282 176.094 -0.312 0.000 1.034 206 V CA -0.808 61.286 62.300 -0.343 0.000 0.865 206 V CB 1.352 32.946 31.823 -0.383 0.000 0.995 206 V HN 0.807 nan 8.190 nan 0.000 0.424 207 M N 7.607 127.092 119.600 -0.192 0.000 2.144 207 M HA 0.576 5.056 4.480 0.001 0.000 0.356 207 M C -1.646 174.637 176.300 -0.029 0.000 1.217 207 M CA -0.133 55.144 55.300 -0.039 0.000 1.087 207 M CB 0.658 33.274 32.600 0.027 0.000 1.609 207 M HN 0.599 nan 8.290 nan 0.000 0.467 208 L N 3.359 124.584 121.223 0.004 0.000 2.354 208 L HA 0.464 4.804 4.340 0.001 0.000 0.269 208 L C -0.584 176.296 176.870 0.017 0.000 1.005 208 L CA -1.057 53.792 54.840 0.015 0.000 0.819 208 L CB 1.801 43.888 42.059 0.046 0.000 1.311 208 L HN 0.561 nan 8.230 nan 0.000 0.423 209 D N 1.386 121.793 120.400 0.013 0.000 2.393 209 D HA 0.156 4.797 4.640 0.001 0.000 0.232 209 D C 1.061 177.343 176.300 -0.031 0.000 1.192 209 D CA -0.116 53.877 54.000 -0.012 0.000 0.882 209 D CB 1.718 42.512 40.800 -0.011 0.000 1.038 209 D HN 0.678 nan 8.370 nan 0.000 0.499 210 G N 2.142 110.895 108.800 -0.077 0.000 2.625 210 G HA2 -0.182 3.778 3.960 0.001 0.000 0.214 210 G HA3 -0.182 3.778 3.960 0.001 0.000 0.214 210 G C 1.319 176.136 174.900 -0.138 0.000 1.132 210 G CA 0.793 45.804 45.100 -0.147 0.000 0.782 210 G HN 0.506 nan 8.290 nan 0.000 0.538 211 S N -0.440 115.209 115.700 -0.084 0.000 2.501 211 S HA 0.230 4.700 4.470 0.001 0.000 0.220 211 S C 1.199 175.780 174.600 -0.032 0.000 0.997 211 S CA -0.540 57.627 58.200 -0.055 0.000 0.919 211 S CB 0.218 63.398 63.200 -0.034 0.000 0.778 211 S HN 0.342 nan 8.310 nan 0.000 0.523 212 R N 1.082 121.567 120.500 -0.025 0.000 2.784 212 R HA 0.222 4.562 4.340 0.001 0.000 0.266 212 R C 1.282 177.577 176.300 -0.007 0.000 1.044 212 R CA 0.385 56.479 56.100 -0.011 0.000 1.151 212 R CB 0.145 30.443 30.300 -0.003 0.000 1.037 212 R HN 0.251 nan 8.270 nan 0.000 0.478 213 S N 0.417 116.116 115.700 -0.002 0.000 2.436 213 S HA -0.014 4.456 4.470 0.001 0.000 0.228 213 S C 0.166 174.770 174.600 0.007 0.000 1.014 213 S CA 1.105 59.306 58.200 0.002 0.000 0.950 213 S CB 0.279 63.480 63.200 0.003 0.000 0.784 213 S HN 0.327 nan 8.310 nan 0.000 0.504 214 K N 1.170 121.574 120.400 0.006 0.000 2.464 214 K HA 0.372 4.693 4.320 0.001 0.000 0.252 214 K C 0.118 176.734 176.600 0.027 0.000 1.000 214 K CA -0.168 56.126 56.287 0.012 0.000 0.951 214 K CB 1.130 33.622 32.500 -0.013 0.000 1.183 214 K HN 0.203 nan 8.250 nan 0.000 0.445 215 I N 1.810 122.416 120.570 0.059 0.000 2.202 215 I HA -0.142 4.028 4.170 0.001 0.000 0.242 215 I C 0.701 176.919 176.117 0.169 0.000 1.091 215 I CA 1.138 62.489 61.300 0.085 0.000 1.368 215 I CB 0.114 38.163 38.000 0.082 0.000 1.058 215 I HN 0.382 nan 8.210 nan 0.000 0.410 216 F N 1.435 121.417 119.950 0.054 0.000 2.444 216 F HA 0.438 4.965 4.527 0.001 0.000 0.342 216 F C -0.777 175.067 175.800 0.072 0.000 1.121 216 F CA -1.222 56.833 58.000 0.092 0.000 0.997 216 F CB 0.863 39.923 39.000 0.100 0.000 1.130 216 F HN -0.187 nan 8.300 nan 0.000 0.454 217 D N 5.226 125.174 120.400 -0.754 0.000 2.471 217 D HA 0.205 4.846 4.640 0.001 0.000 0.245 217 D C 0.469 176.241 176.300 -0.880 0.000 1.116 217 D CA -0.524 53.095 54.000 -0.634 0.000 0.853 217 D CB 1.443 42.089 40.800 -0.256 0.000 1.123 217 D HN 0.712 nan 8.370 nan 0.000 0.540 218 K N 1.891 121.818 120.400 -0.789 0.000 2.362 218 K HA -0.051 4.270 4.320 0.001 0.000 0.200 218 K C 0.185 176.672 176.600 -0.189 0.000 1.046 218 K CA 0.856 56.882 56.287 -0.434 0.000 0.952 218 K CB 0.330 32.758 32.500 -0.120 0.000 0.753 218 K HN 0.137 nan 8.250 nan 0.000 0.466 219 D N 1.504 121.809 120.400 -0.159 0.000 2.350 219 D HA -0.032 4.608 4.640 0.001 0.000 0.213 219 D C 0.447 176.719 176.300 -0.047 0.000 1.031 219 D CA 0.409 54.374 54.000 -0.059 0.000 0.861 219 D CB 0.287 41.082 40.800 -0.009 0.000 0.926 219 D HN 0.375 nan 8.370 nan 0.000 0.520 220 S N -0.641 115.000 115.700 -0.098 0.000 2.589 220 S HA 0.063 4.533 4.470 0.001 0.000 0.265 220 S C 1.510 176.083 174.600 -0.045 0.000 1.342 220 S CA -0.212 57.945 58.200 -0.071 0.000 1.005 220 S CB 1.317 64.488 63.200 -0.047 0.000 0.909 220 S HN -0.032 nan 8.310 nan 0.000 0.555 221 T N 1.061 115.582 114.554 -0.054 0.000 2.788 221 T HA -0.092 4.259 4.350 0.001 0.000 0.268 221 T C 1.193 175.893 174.700 -0.001 0.000 1.044 221 T CA 1.715 63.789 62.100 -0.043 0.000 1.139 221 T CB -0.626 68.190 68.868 -0.087 0.000 0.867 221 T HN 0.634 nan 8.240 nan 0.000 0.454 222 F N 2.088 121.974 119.950 -0.107 0.000 2.134 222 F HA 0.079 4.607 4.527 0.000 0.000 0.299 222 F C 2.335 178.170 175.800 0.058 0.000 1.097 222 F CA 1.286 59.254 58.000 -0.054 0.000 1.264 222 F CB -0.821 38.151 39.000 -0.046 0.000 1.001 222 F HN 0.144 nan 8.300 nan 0.000 0.479 223 G N -0.706 108.038 108.800 -0.093 0.000 2.403 223 G HA2 -0.151 3.810 3.960 0.001 0.000 0.216 223 G HA3 -0.151 3.810 3.960 0.001 0.000 0.216 223 G C 1.626 176.507 174.900 -0.031 0.000 1.154 223 G CA 0.973 46.023 45.100 -0.085 0.000 0.784 223 G HN 0.528 nan 8.290 nan 0.000 0.538 224 S N -0.052 115.628 115.700 -0.034 0.000 2.310 224 S HA 0.020 4.491 4.470 0.001 0.000 0.205 224 S C 2.242 176.856 174.600 0.022 0.000 1.020 224 S CA 1.120 59.329 58.200 0.014 0.000 0.939 224 S CB -0.670 62.522 63.200 -0.014 0.000 0.919 224 S HN 0.194 nan 8.310 nan 0.000 0.501 225 V N 2.279 122.184 119.914 -0.016 0.000 2.379 225 V HA -0.070 4.050 4.120 0.001 0.000 0.245 225 V C 2.320 178.397 176.094 -0.028 0.000 1.044 225 V CA 2.131 64.425 62.300 -0.011 0.000 1.036 225 V CB -0.725 31.092 31.823 -0.010 0.000 0.664 225 V HN 0.593 nan 8.190 nan 0.000 0.453 226 E N -0.558 119.592 120.200 -0.083 0.000 2.076 226 E HA -0.100 4.250 4.350 0.001 0.000 0.190 226 E C 2.247 178.733 176.600 -0.190 0.000 0.979 226 E CA 1.227 57.566 56.400 -0.102 0.000 0.807 226 E CB -0.082 29.598 29.700 -0.033 0.000 0.761 226 E HN 0.486 nan 8.360 nan 0.000 0.454 227 V N 0.894 120.600 119.914 -0.346 0.000 2.407 227 V HA -0.231 3.889 4.120 0.001 0.000 0.248 227 V C 1.471 177.387 176.094 -0.296 0.000 1.055 227 V CA 1.918 63.983 62.300 -0.391 0.000 1.049 227 V CB -0.412 31.120 31.823 -0.483 0.000 0.662 227 V HN 0.278 nan 8.190 nan 0.000 0.455 228 H N -0.644 118.342 119.070 -0.140 0.000 2.539 228 H HA 0.155 4.712 4.556 0.001 0.000 0.267 228 H C 1.387 176.671 175.328 -0.074 0.000 0.982 228 H CA 0.552 56.545 56.048 -0.091 0.000 1.146 228 H CB 0.162 29.881 29.762 -0.070 0.000 1.382 228 H HN 0.346 nan 8.280 nan 0.000 0.577 229 N N 0.283 118.982 118.700 -0.001 0.000 2.235 229 N HA 0.089 4.829 4.740 0.001 0.000 0.231 229 N C -0.632 174.851 175.510 -0.044 0.000 1.177 229 N CA 0.031 53.074 53.050 -0.013 0.000 0.874 229 N CB 1.172 39.657 38.487 -0.004 0.000 1.097 229 N HN 0.225 nan 8.380 nan 0.000 0.518 230 L N 1.821 123.001 121.223 -0.072 0.000 2.410 230 L HA 0.103 4.443 4.340 0.001 0.000 0.273 230 L C 0.624 177.456 176.870 -0.063 0.000 1.152 230 L CA -0.056 54.737 54.840 -0.078 0.000 0.855 230 L CB 0.520 42.523 42.059 -0.094 0.000 1.129 230 L HN -0.149 nan 8.230 nan 0.000 0.463 231 Q N 4.765 124.532 119.800 -0.055 0.000 2.337 231 Q HA 0.170 4.510 4.340 0.001 0.000 0.255 231 Q C -1.703 174.271 176.000 -0.042 0.000 0.997 231 Q CA -1.814 53.965 55.803 -0.041 0.000 0.925 231 Q CB 1.199 29.917 28.738 -0.033 0.000 1.212 231 Q HN 0.361 nan 8.270 nan 0.000 0.436 232 P HA -0.170 nan 4.420 nan 0.000 0.221 232 P C 0.426 177.708 177.300 -0.029 0.000 1.145 232 P CA 1.214 64.293 63.100 -0.037 0.000 0.795 232 P CB 0.506 32.186 31.700 -0.032 0.000 0.775 233 E N -0.768 119.417 120.200 -0.025 0.000 2.158 233 E HA -0.062 4.288 4.350 0.001 0.000 0.191 233 E C 1.941 178.528 176.600 -0.021 0.000 0.982 233 E CA 0.922 57.310 56.400 -0.020 0.000 0.823 233 E CB -0.306 29.384 29.700 -0.016 0.000 0.766 233 E HN 0.216 nan 8.360 nan 0.000 0.468 234 K N -0.034 120.350 120.400 -0.027 0.000 2.202 234 K HA 0.128 4.448 4.320 0.001 0.000 0.201 234 K C -0.216 176.362 176.600 -0.036 0.000 1.051 234 K CA 0.259 56.529 56.287 -0.028 0.000 0.977 234 K CB 0.706 33.187 32.500 -0.032 0.000 0.792 234 K HN -0.098 nan 8.250 nan 0.000 0.469 235 V N 2.282 122.169 119.914 -0.045 0.000 2.383 235 V HA 0.090 4.210 4.120 0.001 0.000 0.275 235 V C 0.879 176.944 176.094 -0.050 0.000 1.036 235 V CA -0.161 62.105 62.300 -0.056 0.000 0.889 235 V CB 1.355 33.137 31.823 -0.069 0.000 0.985 235 V HN 0.299 nan 8.190 nan 0.000 0.459 236 Q N 3.099 122.868 119.800 -0.051 0.000 2.089 236 Q HA 0.040 4.381 4.340 0.001 0.000 0.195 236 Q C 0.127 176.096 176.000 -0.051 0.000 0.963 236 Q CA 1.057 56.834 55.803 -0.044 0.000 0.834 236 Q CB 0.562 29.277 28.738 -0.038 0.000 0.906 236 Q HN 0.798 nan 8.270 nan 0.000 0.452 237 T N 0.708 115.215 114.554 -0.078 0.000 2.933 237 T HA 0.436 4.786 4.350 0.001 0.000 0.305 237 T C -1.590 173.029 174.700 -0.135 0.000 1.092 237 T CA -0.651 61.392 62.100 -0.095 0.000 1.008 237 T CB 1.897 70.696 68.868 -0.115 0.000 1.102 237 T HN 0.155 nan 8.240 nan 0.000 0.469 238 L N 2.646 123.810 121.223 -0.099 0.000 2.280 238 L HA 0.602 4.943 4.340 0.001 0.000 0.287 238 L C -0.129 176.596 176.870 -0.241 0.000 1.023 238 L CA -0.317 54.453 54.840 -0.116 0.000 0.819 238 L CB 1.000 43.086 42.059 0.046 0.000 1.212 238 L HN 0.733 nan 8.230 nan 0.000 0.420 239 E N 4.338 124.325 120.200 -0.356 0.000 2.113 239 E HA 0.664 5.014 4.350 0.001 0.000 0.273 239 E C -1.128 175.254 176.600 -0.363 0.000 0.924 239 E CA -0.755 55.411 56.400 -0.390 0.000 0.764 239 E CB 1.303 30.814 29.700 -0.315 0.000 1.104 239 E HN 0.814 nan 8.360 nan 0.000 0.406 240 A N 5.083 127.709 122.820 -0.323 0.000 2.289 240 A HA 0.356 4.676 4.320 0.001 0.000 0.298 240 A C -1.252 176.375 177.584 0.072 0.000 1.208 240 A CA -0.590 51.373 52.037 -0.124 0.000 0.845 240 A CB 0.338 19.366 19.000 0.046 0.000 1.125 240 A HN 0.601 nan 8.150 nan 0.000 0.517 241 W N 3.089 124.351 121.300 -0.063 0.000 2.283 241 W HA 0.454 5.114 4.660 0.000 0.000 0.317 241 W C -0.742 175.735 176.519 -0.070 0.000 1.042 241 W CA -1.133 56.164 57.345 -0.080 0.000 1.348 241 W CB 0.947 30.321 29.460 -0.143 0.000 1.216 241 W HN 0.343 nan 8.180 nan 0.000 0.404 242 V N 6.512 126.525 119.914 0.165 0.000 2.368 242 V HA 0.164 4.284 4.120 0.001 0.000 0.266 242 V C 0.489 176.603 176.094 0.034 0.000 1.045 242 V CA -0.617 61.726 62.300 0.071 0.000 0.899 242 V CB 0.399 32.249 31.823 0.044 0.000 1.006 242 V HN 0.142 nan 8.190 nan 0.000 0.470 243 I N 4.998 125.568 120.570 -0.001 0.000 2.352 243 I HA 0.254 4.425 4.170 0.001 0.000 0.290 243 I C 0.852 176.924 176.117 -0.076 0.000 1.036 243 I CA -0.043 61.241 61.300 -0.027 0.000 1.336 243 I CB 0.008 37.996 38.000 -0.018 0.000 1.407 243 I HN 0.579 nan 8.210 nan 0.000 0.497 244 H N 4.340 123.244 119.070 -0.275 0.000 2.707 244 H HA 0.090 4.647 4.556 0.001 0.000 0.359 244 H C 1.130 176.394 175.328 -0.105 0.000 1.113 244 H CA 0.208 56.105 56.048 -0.253 0.000 1.422 244 H CB 1.422 30.855 29.762 -0.547 0.000 1.443 244 H HN 0.797 nan 8.280 nan 0.000 0.591 245 G N 2.351 111.166 108.800 0.025 0.000 2.403 245 G HA2 -0.054 3.906 3.960 0.001 0.000 0.216 245 G HA3 -0.054 3.906 3.960 0.001 0.000 0.216 245 G C 0.872 175.820 174.900 0.080 0.000 1.154 245 G CA 0.567 45.688 45.100 0.035 0.000 0.784 245 G HN 0.666 nan 8.290 nan 0.000 0.538 246 G N -1.980 106.902 108.800 0.137 0.000 2.531 246 G HA2 0.458 4.418 3.960 0.001 0.000 0.313 246 G HA3 0.458 4.418 3.960 0.001 0.000 0.313 246 G C 0.980 176.003 174.900 0.206 0.000 1.238 246 G CA 0.486 45.675 45.100 0.148 0.000 0.994 246 G HN 0.445 nan 8.290 nan 0.000 0.493 247 R N -1.424 119.162 120.500 0.144 0.000 2.090 247 R HA 0.500 4.840 4.340 0.001 0.000 0.228 247 R C 1.158 177.504 176.300 0.076 0.000 1.110 247 R CA 2.368 58.535 56.100 0.112 0.000 0.973 247 R CB -1.331 28.994 30.300 0.042 0.000 0.869 247 R HN 1.504 nan 8.270 nan 0.000 0.440 248 E N 0.955 121.190 120.200 0.058 0.000 2.363 248 E HA 0.532 4.882 4.350 0.001 0.000 0.281 248 E C -1.566 175.071 176.600 0.062 0.000 0.953 248 E CA -0.293 56.047 56.400 -0.100 0.000 0.778 248 E CB 1.410 30.996 29.700 -0.190 0.000 1.220 248 E HN 0.665 nan 8.360 nan 0.000 0.431 249 D N -1.731 118.734 120.400 0.108 0.000 2.759 249 D HA 0.521 5.161 4.640 0.001 0.000 0.321 249 D C 0.464 176.831 176.300 0.112 0.000 1.267 249 D CA 0.350 54.440 54.000 0.151 0.000 0.933 249 D CB 1.087 42.045 40.800 0.263 0.000 1.431 249 D HN 0.692 nan 8.370 nan 0.000 0.504 250 S N -1.789 113.980 115.700 0.114 0.000 2.602 250 S HA 0.290 4.761 4.470 0.001 0.000 0.240 250 S C -0.019 174.653 174.600 0.120 0.000 0.992 250 S CA -0.725 57.526 58.200 0.085 0.000 0.971 250 S CB -0.289 62.942 63.200 0.052 0.000 0.855 250 S HN 0.399 nan 8.310 nan 0.000 0.481 251 R N 1.608 122.224 120.500 0.194 0.000 2.346 251 R HA 0.363 4.704 4.340 0.001 0.000 0.311 251 R C -1.277 175.165 176.300 0.237 0.000 0.983 251 R CA -0.579 55.634 56.100 0.187 0.000 0.880 251 R CB 0.791 31.195 30.300 0.174 0.000 1.100 251 R HN 0.136 nan 8.270 nan 0.000 0.453 252 D N 4.548 125.041 120.400 0.155 0.000 2.494 252 D HA 0.060 4.700 4.640 0.001 0.000 0.217 252 D C 0.891 177.265 176.300 0.123 0.000 1.153 252 D CA -0.143 53.945 54.000 0.147 0.000 0.954 252 D CB 0.550 41.411 40.800 0.102 0.000 1.034 252 D HN 0.505 nan 8.370 nan 0.000 0.518 253 L N 1.758 123.061 121.223 0.133 0.000 2.456 253 L HA -0.118 4.222 4.340 0.001 0.000 0.224 253 L C 2.102 179.016 176.870 0.072 0.000 1.148 253 L CA 0.251 55.115 54.840 0.041 0.000 0.825 253 L CB -0.153 41.837 42.059 -0.115 0.000 0.937 253 L HN 0.472 nan 8.230 nan 0.000 0.450 254 c N -0.417 118.247 118.600 0.106 0.000 2.456 254 c HA -0.064 4.506 4.570 0.001 0.000 0.279 254 c C 2.355 176.512 174.090 0.112 0.000 1.427 254 c CA 0.202 56.604 56.329 0.122 0.000 1.778 254 c CB -0.592 41.990 42.510 0.120 0.000 1.842 254 c HN 0.525 nan 8.230 nan 0.000 0.531 255 Q N 0.636 120.488 119.800 0.087 0.000 2.360 255 Q HA 0.114 4.454 4.340 0.001 0.000 0.202 255 Q C 0.439 176.473 176.000 0.057 0.000 0.915 255 Q CA 0.217 56.061 55.803 0.069 0.000 0.943 255 Q CB -0.459 28.316 28.738 0.061 0.000 1.064 255 Q HN 0.706 nan 8.270 nan 0.000 0.511 256 D N 1.571 122.006 120.400 0.058 0.000 2.472 256 D HA -0.047 4.593 4.640 0.001 0.000 0.237 256 D C -1.651 174.680 176.300 0.051 0.000 1.141 256 D CA -1.412 52.617 54.000 0.049 0.000 0.875 256 D CB 1.690 42.517 40.800 0.046 0.000 1.192 256 D HN -0.085 nan 8.370 nan 0.000 0.450 257 P HA -0.161 nan 4.420 nan 0.000 0.216 257 P C 1.381 178.720 177.300 0.065 0.000 1.150 257 P CA 1.981 65.108 63.100 0.045 0.000 0.843 257 P CB -0.044 31.680 31.700 0.041 0.000 0.787 258 T N -3.546 111.069 114.554 0.102 0.000 2.951 258 T HA -0.071 4.280 4.350 0.001 0.000 0.268 258 T C 1.740 176.546 174.700 0.176 0.000 1.073 258 T CA 0.824 63.043 62.100 0.199 0.000 1.134 258 T CB -0.898 68.111 68.868 0.235 0.000 0.884 258 T HN -0.112 nan 8.240 nan 0.000 0.479 259 I N 1.224 121.847 120.570 0.088 0.000 2.353 259 I HA 0.009 4.179 4.170 0.001 0.000 0.248 259 I C 2.470 178.516 176.117 -0.118 0.000 1.119 259 I CA 0.991 62.295 61.300 0.007 0.000 1.417 259 I CB -0.867 37.196 38.000 0.105 0.000 1.078 259 I HN 0.205 nan 8.210 nan 0.000 0.421 260 K N 0.876 121.246 120.400 -0.051 0.000 2.097 260 K HA -0.203 4.117 4.320 0.001 0.000 0.206 260 K C 1.907 178.415 176.600 -0.154 0.000 1.049 260 K CA 1.088 57.322 56.287 -0.088 0.000 0.933 260 K CB -0.428 32.057 32.500 -0.025 0.000 0.717 260 K HN 0.444 nan 8.250 nan 0.000 0.442 261 E N 0.730 120.873 120.200 -0.095 0.000 2.058 261 E HA -0.198 4.153 4.350 0.001 0.000 0.194 261 E C 1.992 178.421 176.600 -0.284 0.000 0.997 261 E CA 0.893 57.244 56.400 -0.081 0.000 0.801 261 E CB -0.057 29.706 29.700 0.104 0.000 0.746 261 E HN 0.086 nan 8.360 nan 0.000 0.450 262 L N 1.717 122.593 121.223 -0.579 0.000 2.042 262 L HA -0.204 4.136 4.340 0.001 0.000 0.210 262 L C 2.264 178.565 176.870 -0.948 0.000 1.076 262 L CA 2.398 56.617 54.840 -1.035 0.000 0.749 262 L CB -0.686 40.589 42.059 -1.308 0.000 0.893 262 L HN 0.236 nan 8.230 nan 0.000 0.432 263 E N -1.218 118.340 120.200 -1.070 0.000 2.058 263 E HA -0.268 4.083 4.350 0.001 0.000 0.194 263 E C 2.253 178.549 176.600 -0.508 0.000 0.997 263 E CA 1.497 57.230 56.400 -1.111 0.000 0.801 263 E CB -0.289 29.025 29.700 -0.644 0.000 0.746 263 E HN 0.576 nan 8.360 nan 0.000 0.450 264 S N -0.176 115.318 115.700 -0.344 0.000 2.356 264 S HA -0.129 4.341 4.470 0.001 0.000 0.223 264 S C 1.990 176.475 174.600 -0.191 0.000 1.032 264 S CA 1.246 59.327 58.200 -0.198 0.000 1.005 264 S CB -0.316 62.806 63.200 -0.130 0.000 0.867 264 S HN 0.363 nan 8.310 nan 0.000 0.449 265 I N 1.447 121.875 120.570 -0.237 0.000 2.179 265 I HA -0.173 3.998 4.170 0.001 0.000 0.242 265 I C 2.185 178.149 176.117 -0.254 0.000 1.088 265 I CA 1.004 62.172 61.300 -0.220 0.000 1.357 265 I CB -0.339 37.514 38.000 -0.244 0.000 1.051 265 I HN 0.335 nan 8.210 nan 0.000 0.409 266 I N 0.817 121.207 120.570 -0.300 0.000 2.226 266 I HA -0.247 3.923 4.170 0.001 0.000 0.245 266 I C 2.827 178.866 176.117 -0.130 0.000 1.100 266 I CA 2.011 63.181 61.300 -0.217 0.000 1.374 266 I CB -1.116 36.778 38.000 -0.177 0.000 1.057 266 I HN 0.353 nan 8.210 nan 0.000 0.413 267 S N 0.411 116.039 115.700 -0.121 0.000 2.428 267 S HA -0.118 4.352 4.470 0.001 0.000 0.230 267 S C 1.847 176.409 174.600 -0.064 0.000 1.014 267 S CA 0.550 58.711 58.200 -0.065 0.000 0.957 267 S CB -0.327 62.844 63.200 -0.048 0.000 0.784 267 S HN 0.394 nan 8.310 nan 0.000 0.499 268 K N 0.904 121.255 120.400 -0.082 0.000 2.288 268 K HA 0.131 4.452 4.320 0.001 0.000 0.201 268 K C 1.797 178.362 176.600 -0.058 0.000 1.048 268 K CA 0.618 56.869 56.287 -0.060 0.000 0.956 268 K CB -0.045 32.422 32.500 -0.054 0.000 0.746 268 K HN 0.355 nan 8.250 nan 0.000 0.461 269 R N 0.833 121.282 120.500 -0.085 0.000 2.356 269 R HA 0.048 4.388 4.340 0.001 0.000 0.234 269 R C -0.045 176.221 176.300 -0.056 0.000 0.929 269 R CA -0.050 56.003 56.100 -0.077 0.000 1.084 269 R CB -0.190 30.034 30.300 -0.125 0.000 1.105 269 R HN 0.151 nan 8.270 nan 0.000 0.515 270 N N 1.054 119.727 118.700 -0.045 0.000 2.754 270 N HA -0.177 4.564 4.740 0.001 0.000 0.248 270 N C -1.217 174.274 175.510 -0.032 0.000 1.093 270 N CA 0.646 53.677 53.050 -0.032 0.000 0.699 270 N CB -1.087 37.385 38.487 -0.026 0.000 1.016 270 N HN 0.307 nan 8.380 nan 0.000 0.552 271 I N 0.592 121.141 120.570 -0.035 0.000 2.545 271 I HA 0.221 4.391 4.170 0.001 0.000 0.292 271 I C 0.496 176.613 176.117 -0.000 0.000 1.040 271 I CA -0.865 60.419 61.300 -0.027 0.000 1.068 271 I CB 1.875 39.850 38.000 -0.042 0.000 1.251 271 I HN 0.071 nan 8.210 nan 0.000 0.424 272 Q N 3.809 123.612 119.800 0.005 0.000 2.340 272 Q HA 0.339 4.680 4.340 0.001 0.000 0.249 272 Q C -1.216 174.833 176.000 0.081 0.000 0.957 272 Q CA -0.050 55.772 55.803 0.030 0.000 0.882 272 Q CB 1.491 30.229 28.738 0.000 0.000 1.235 272 Q HN 0.406 nan 8.270 nan 0.000 0.439 273 F N 0.749 120.662 119.950 -0.061 0.000 2.482 273 F HA 0.489 5.016 4.527 0.001 0.000 0.331 273 F C -0.641 175.135 175.800 -0.040 0.000 1.115 273 F CA -0.457 57.503 58.000 -0.065 0.000 0.955 273 F CB 1.881 40.834 39.000 -0.078 0.000 1.136 273 F HN 0.427 nan 8.300 nan 0.000 0.452 274 S N 5.130 120.311 115.700 -0.865 0.000 2.548 274 S HA 0.777 5.247 4.470 0.001 0.000 0.286 274 S C -1.654 172.449 174.600 -0.829 0.000 1.098 274 S CA -0.465 57.385 58.200 -0.584 0.000 0.930 274 S CB 1.276 64.308 63.200 -0.281 0.000 1.070 274 S HN 0.951 nan 8.310 nan 0.000 0.480 275 c N 4.197 122.558 118.600 -0.399 0.000 2.782 275 c HA 0.755 5.326 4.570 0.001 0.000 0.328 275 c C -1.658 172.429 174.090 -0.006 0.000 1.145 275 c CA -0.493 55.710 56.329 -0.210 0.000 1.358 275 c CB 0.751 43.209 42.510 -0.087 0.000 1.841 275 c HN 1.000 nan 8.230 nan 0.000 0.477 276 K N 4.067 124.520 120.400 0.089 0.000 2.427 276 K HA 0.419 4.739 4.320 0.001 0.000 0.252 276 K C -0.994 175.657 176.600 0.084 0.000 0.931 276 K CA -0.559 55.781 56.287 0.088 0.000 0.793 276 K CB 1.629 34.182 32.500 0.088 0.000 1.211 276 K HN 0.660 nan 8.250 nan 0.000 0.426 277 N N 3.336 122.074 118.700 0.064 0.000 2.411 277 N HA 0.216 4.956 4.740 0.001 0.000 0.259 277 N C -0.682 174.779 175.510 -0.082 0.000 1.103 277 N CA 0.003 53.080 53.050 0.045 0.000 0.954 277 N CB 0.778 39.310 38.487 0.075 0.000 1.085 277 N HN 0.329 nan 8.380 nan 0.000 0.485 278 I N 3.244 123.723 120.570 -0.151 0.000 2.433 278 I HA 0.314 4.484 4.170 0.001 0.000 0.292 278 I C -0.428 175.496 176.117 -0.321 0.000 1.001 278 I CA -0.709 60.481 61.300 -0.183 0.000 1.119 278 I CB 0.741 38.618 38.000 -0.206 0.000 1.289 278 I HN 0.307 nan 8.210 nan 0.000 0.438 279 Y N 5.103 125.349 120.300 -0.090 0.000 2.352 279 Y HA 0.509 5.059 4.550 0.000 0.000 0.339 279 Y C 0.836 176.720 175.900 -0.028 0.000 0.992 279 Y CA -0.814 57.253 58.100 -0.055 0.000 1.100 279 Y CB 1.509 39.907 38.460 -0.103 0.000 1.192 279 Y HN 0.513 nan 8.280 nan 0.000 0.458 280 R N 0.000 120.568 120.500 0.113 0.000 2.786 280 R HA 0.000 4.340 4.340 0.001 0.000 0.208 280 R CA 0.000 56.148 56.100 0.080 0.000 0.921 280 R CB 0.000 30.336 30.300 0.060 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535