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 1eid_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHG DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 3.728 123.934 120.200 0.010 0.000 2.227 2 E HA 0.177 4.531 4.350 0.006 0.000 0.282 2 E C -0.537 176.069 176.600 0.011 0.000 1.015 2 E CA -0.264 56.142 56.400 0.010 0.000 0.823 2 E CB 1.270 30.976 29.700 0.011 0.000 1.081 2 E HN 0.242 nan 8.360 nan 0.000 0.396 3 T N 1.226 115.785 114.554 0.009 0.000 2.856 3 T HA 0.204 4.558 4.350 0.006 0.000 0.306 3 T C 1.231 175.932 174.700 0.002 0.000 1.062 3 T CA -0.036 62.066 62.100 0.003 0.000 1.083 3 T CB 1.502 70.370 68.868 -0.000 0.000 0.984 3 T HN 0.506 nan 8.240 nan 0.000 0.542 4 A N 1.992 124.802 122.820 -0.017 0.000 1.933 4 A HA 0.158 4.482 4.320 0.006 0.000 0.218 4 A C 2.675 180.246 177.584 -0.022 0.000 1.175 4 A CA 1.814 53.824 52.037 -0.044 0.000 0.628 4 A CB -1.511 17.416 19.000 -0.122 0.000 0.814 4 A HN 1.280 nan 8.150 nan 0.000 0.444 5 A N -0.208 122.594 122.820 -0.030 0.000 1.902 5 A HA 0.173 4.496 4.320 0.006 0.000 0.217 5 A C 2.491 180.122 177.584 0.077 0.000 1.181 5 A CA 2.042 54.075 52.037 -0.007 0.000 0.623 5 A CB -0.949 18.026 19.000 -0.040 0.000 0.818 5 A HN 1.039 nan 8.150 nan 0.000 0.443 6 A N -0.218 122.631 122.820 0.048 0.000 1.898 6 A HA -0.135 4.188 4.320 0.006 0.000 0.216 6 A C 2.112 179.731 177.584 0.059 0.000 1.181 6 A CA 1.971 54.039 52.037 0.052 0.000 0.620 6 A CB -0.425 18.591 19.000 0.027 0.000 0.819 6 A HN 0.556 nan 8.150 nan 0.000 0.442 7 K N -1.408 119.024 120.400 0.054 0.000 2.097 7 K HA -0.151 4.172 4.320 0.006 0.000 0.206 7 K C 1.747 178.370 176.600 0.039 0.000 1.049 7 K CA 1.624 57.930 56.287 0.032 0.000 0.933 7 K CB -0.352 32.170 32.500 0.036 0.000 0.717 7 K HN 0.395 nan 8.250 nan 0.000 0.442 8 F N 2.031 121.973 119.950 -0.012 0.000 2.134 8 F HA -0.147 4.384 4.527 0.006 0.000 0.299 8 F C 1.756 177.589 175.800 0.055 0.000 1.097 8 F CA 1.732 59.772 58.000 0.066 0.000 1.264 8 F CB -0.026 39.002 39.000 0.046 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N 0.020 120.345 120.200 0.209 0.000 2.031 9 E HA -0.273 4.081 4.350 0.006 0.000 0.193 9 E C 2.341 178.929 176.600 -0.020 0.000 0.994 9 E CA 1.407 57.877 56.400 0.116 0.000 0.800 9 E CB -0.334 29.445 29.700 0.133 0.000 0.752 9 E HN 0.361 nan 8.360 nan 0.000 0.447 10 R N 0.882 121.365 120.500 -0.028 0.000 2.105 10 R HA -0.197 4.146 4.340 0.006 0.000 0.239 10 R C 2.094 178.339 176.300 -0.092 0.000 1.135 10 R CA 1.689 57.766 56.100 -0.038 0.000 0.967 10 R CB 0.040 30.321 30.300 -0.032 0.000 0.861 10 R HN 0.229 nan 8.270 nan 0.000 0.442 11 Q N -1.547 118.069 119.800 -0.307 0.000 2.269 11 Q HA -0.060 4.283 4.340 0.006 0.000 0.201 11 Q C 0.975 176.395 176.000 -0.967 0.000 0.946 11 Q CA 0.788 56.217 55.803 -0.624 0.000 0.877 11 Q CB 0.449 28.657 28.738 -0.882 0.000 0.963 11 Q HN 0.594 nan 8.270 nan 0.000 0.472 12 H N -1.815 116.967 119.070 -0.479 0.000 3.170 12 H HA 0.247 4.807 4.556 0.006 0.000 0.264 12 H C 0.076 175.299 175.328 -0.175 0.000 1.113 12 H CA 0.021 55.748 56.048 -0.535 0.000 1.194 12 H CB 0.858 30.047 29.762 -0.955 0.000 1.553 12 H HN 0.095 nan 8.280 nan 0.000 0.538 13 M N 1.448 121.078 119.600 0.051 0.000 2.180 13 M HA 0.202 4.686 4.480 0.006 0.000 0.350 13 M C -0.421 175.970 176.300 0.151 0.000 1.125 13 M CA -0.217 55.150 55.300 0.111 0.000 1.031 13 M CB 1.524 34.183 32.600 0.097 0.000 1.623 13 M HN -0.035 nan 8.290 nan 0.000 0.451 14 D N 1.251 121.724 120.400 0.122 0.000 2.621 14 D HA 0.289 4.932 4.640 0.006 0.000 0.274 14 D C -0.025 176.377 176.300 0.169 0.000 1.215 14 D CA -0.018 54.050 54.000 0.114 0.000 0.810 14 D CB 0.692 41.563 40.800 0.118 0.000 1.248 14 D HN 0.423 nan 8.370 nan 0.000 0.517 15 S N -0.549 115.221 115.700 0.117 0.000 2.562 15 S HA -0.074 4.400 4.470 0.006 0.000 0.221 15 S C 1.831 176.487 174.600 0.093 0.000 0.975 15 S CA 0.519 58.785 58.200 0.110 0.000 0.918 15 S CB 0.103 63.350 63.200 0.078 0.000 0.772 15 S HN 0.496 nan 8.310 nan 0.000 0.531 16 S N 1.344 117.097 115.700 0.087 0.000 2.562 16 S HA 0.035 4.509 4.470 0.006 0.000 0.221 16 S C 0.872 175.501 174.600 0.047 0.000 0.975 16 S CA 0.207 58.440 58.200 0.054 0.000 0.918 16 S CB -0.407 62.813 63.200 0.034 0.000 0.772 16 S HN 0.535 nan 8.310 nan 0.000 0.531 17 T N -1.027 113.572 114.554 0.075 0.000 2.907 17 T HA 0.598 4.952 4.350 0.006 0.000 0.292 17 T C 0.825 175.469 174.700 -0.093 0.000 1.043 17 T CA -0.113 61.974 62.100 -0.021 0.000 1.003 17 T CB 1.874 70.710 68.868 -0.053 0.000 1.084 17 T HN 0.108 nan 8.240 nan 0.000 0.483 18 S N 1.063 116.666 115.700 -0.162 0.000 2.425 18 S HA 0.550 5.023 4.470 0.006 0.000 0.225 18 S C 0.902 175.300 174.600 -0.337 0.000 1.024 18 S CA 0.128 58.239 58.200 -0.149 0.000 0.951 18 S CB -0.353 62.790 63.200 -0.095 0.000 0.796 18 S HN 1.623 nan 8.310 nan 0.000 0.498 19 A N 0.056 122.536 122.820 -0.568 0.000 2.583 19 A HA 0.738 5.061 4.320 0.006 0.000 0.292 19 A C -0.969 176.212 177.584 -0.671 0.000 1.045 19 A CA -0.486 51.123 52.037 -0.713 0.000 0.672 19 A CB 0.150 18.968 19.000 -0.302 0.000 1.283 19 A HN 0.975 nan 8.150 nan 0.000 0.419 20 A N 0.990 123.410 122.820 -0.667 0.000 2.438 20 A HA 0.510 4.833 4.320 0.006 0.000 0.280 20 A C 0.973 178.400 177.584 -0.262 0.000 1.160 20 A CA 0.547 52.214 52.037 -0.616 0.000 0.821 20 A CB -0.585 17.975 19.000 -0.734 0.000 1.101 20 A HN 2.016 nan 8.150 nan 0.000 0.515 21 S N 1.612 117.216 115.700 -0.159 0.000 2.573 21 S HA 0.457 4.931 4.470 0.006 0.000 0.244 21 S C 0.146 174.732 174.600 -0.023 0.000 0.984 21 S CA 0.244 58.396 58.200 -0.080 0.000 1.001 21 S CB -0.477 62.681 63.200 -0.070 0.000 0.788 21 S HN 1.455 nan 8.310 nan 0.000 0.456 22 S N 0.419 116.123 115.700 0.007 0.000 2.543 22 S HA 0.423 4.896 4.470 0.006 0.000 0.274 22 S C 0.657 175.305 174.600 0.079 0.000 1.149 22 S CA 0.077 58.304 58.200 0.046 0.000 0.866 22 S CB 1.050 64.288 63.200 0.062 0.000 1.111 22 S HN 0.559 nan 8.310 nan 0.000 0.457 23 S N 2.962 118.702 115.700 0.066 0.000 2.474 23 S HA 0.004 4.478 4.470 0.006 0.000 0.235 23 S C 0.865 175.527 174.600 0.105 0.000 0.997 23 S CA 1.231 59.479 58.200 0.080 0.000 0.949 23 S CB -0.672 62.562 63.200 0.057 0.000 0.766 23 S HN 0.710 nan 8.310 nan 0.000 0.517 24 N N -0.196 118.563 118.700 0.098 0.000 2.270 24 N HA 0.255 4.999 4.740 0.006 0.000 0.198 24 N C 0.812 176.375 175.510 0.088 0.000 1.117 24 N CA -0.105 52.995 53.050 0.085 0.000 0.845 24 N CB -0.188 38.327 38.487 0.047 0.000 0.980 24 N HN 0.524 nan 8.380 nan 0.000 0.486 25 Y N 0.474 120.777 120.300 0.005 0.000 2.081 25 Y HA -0.394 4.160 4.550 0.006 0.000 0.280 25 Y C 2.009 177.887 175.900 -0.036 0.000 1.163 25 Y CA 1.703 59.791 58.100 -0.021 0.000 1.135 25 Y CB -0.461 37.995 38.460 -0.006 0.000 0.970 25 Y HN 0.119 nan 8.280 nan 0.000 0.498 26 c N 0.902 119.560 118.600 0.095 0.000 2.429 26 c HA -0.191 4.383 4.570 0.006 0.000 0.277 26 c C 2.527 176.527 174.090 -0.149 0.000 1.262 26 c CA 1.310 57.619 56.329 -0.033 0.000 1.733 26 c CB -1.427 41.173 42.510 0.151 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 N N 0.712 119.416 118.700 0.007 0.000 2.069 27 N HA -0.157 4.587 4.740 0.006 0.000 0.191 27 N C 1.808 177.276 175.510 -0.071 0.000 1.031 27 N CA 1.431 54.512 53.050 0.052 0.000 0.852 27 N CB -0.550 37.990 38.487 0.088 0.000 1.018 27 N HN 0.657 nan 8.380 nan 0.000 0.423 28 Q N -0.452 119.265 119.800 -0.138 0.000 2.046 28 Q HA 0.017 4.360 4.340 0.006 0.000 0.200 28 Q C 1.980 177.808 176.000 -0.287 0.000 0.975 28 Q CA 0.947 56.639 55.803 -0.185 0.000 0.836 28 Q CB -0.026 28.600 28.738 -0.187 0.000 0.896 28 Q HN 0.312 nan 8.270 nan 0.000 0.428 29 M N -0.258 119.047 119.600 -0.492 0.000 2.132 29 M HA -0.095 4.389 4.480 0.006 0.000 0.263 29 M C 2.062 178.167 176.300 -0.325 0.000 1.065 29 M CA 1.220 56.148 55.300 -0.621 0.000 1.122 29 M CB -0.583 31.266 32.600 -1.252 0.000 1.365 29 M HN 0.301 nan 8.290 nan 0.000 0.411 30 M N -0.211 119.244 119.600 -0.242 0.000 2.213 30 M HA -0.173 4.310 4.480 0.006 0.000 0.263 30 M C 2.048 178.298 176.300 -0.083 0.000 1.062 30 M CA 1.459 56.659 55.300 -0.166 0.000 1.105 30 M CB -1.203 31.100 32.600 -0.494 0.000 1.385 30 M HN 0.263 nan 8.290 nan 0.000 0.417 31 K N -0.150 120.198 120.400 -0.086 0.000 2.044 31 K HA -0.028 4.296 4.320 0.006 0.000 0.204 31 K C 2.142 178.709 176.600 -0.054 0.000 1.049 31 K CA 1.354 57.617 56.287 -0.040 0.000 0.945 31 K CB 0.155 32.633 32.500 -0.037 0.000 0.724 31 K HN 0.081 nan 8.250 nan 0.000 0.440 32 S N 0.863 116.504 115.700 -0.098 0.000 2.359 32 S HA -0.080 4.393 4.470 0.006 0.000 0.224 32 S C 1.580 176.139 174.600 -0.069 0.000 1.035 32 S CA 1.127 59.269 58.200 -0.096 0.000 1.018 32 S CB -0.178 62.932 63.200 -0.151 0.000 0.876 32 S HN 0.275 nan 8.310 nan 0.000 0.448 33 R N 1.643 122.105 120.500 -0.063 0.000 2.319 33 R HA 0.200 4.543 4.340 0.006 0.000 0.204 33 R C -0.152 176.143 176.300 -0.009 0.000 0.954 33 R CA -0.060 56.029 56.100 -0.018 0.000 1.066 33 R CB -1.085 29.248 30.300 0.055 0.000 0.991 33 R HN 0.352 nan 8.270 nan 0.000 0.486 34 N N 0.396 119.091 118.700 -0.009 0.000 2.758 34 N HA -0.161 4.583 4.740 0.006 0.000 0.248 34 N C -0.241 175.278 175.510 0.015 0.000 1.076 34 N CA 0.417 53.471 53.050 0.007 0.000 0.696 34 N CB -1.044 37.445 38.487 0.004 0.000 0.979 34 N HN 0.099 nan 8.380 nan 0.000 0.550 35 L N -0.179 121.054 121.223 0.017 0.000 2.700 35 L HA 0.201 4.544 4.340 0.006 0.000 0.234 35 L C 1.787 178.706 176.870 0.082 0.000 1.156 35 L CA 1.233 56.085 54.840 0.020 0.000 0.946 35 L CB -0.437 41.609 42.059 -0.022 0.000 1.216 35 L HN 0.467 nan 8.230 nan 0.000 0.493 36 T N -5.571 109.053 114.554 0.116 0.000 3.332 36 T HA 0.077 4.431 4.350 0.006 0.000 0.304 36 T C 1.373 176.239 174.700 0.277 0.000 0.971 36 T CA -0.283 61.946 62.100 0.215 0.000 0.954 36 T CB 0.157 69.169 68.868 0.240 0.000 1.175 36 T HN 0.272 nan 8.240 nan 0.000 0.519 37 K N 1.601 122.105 120.400 0.173 0.000 2.009 37 K HA -0.130 4.193 4.320 0.006 0.000 0.210 37 K C 0.822 177.572 176.600 0.251 0.000 1.049 37 K CA 1.893 58.283 56.287 0.173 0.000 0.929 37 K CB -0.278 32.273 32.500 0.084 0.000 0.714 37 K HN 0.251 nan 8.250 nan 0.000 0.440 38 D N 0.506 120.953 120.400 0.078 0.000 2.449 38 D HA 0.090 4.733 4.640 0.006 0.000 0.210 38 D C 0.207 176.098 176.300 -0.681 0.000 1.094 38 D CA 0.121 54.018 54.000 -0.171 0.000 0.846 38 D CB 0.672 41.403 40.800 -0.115 0.000 1.003 38 D HN 0.336 nan 8.370 nan 0.000 0.504 39 R N -0.743 119.539 120.500 -0.364 0.000 2.687 39 R HA 0.376 4.720 4.340 0.006 0.000 0.265 39 R C -1.337 175.006 176.300 0.071 0.000 1.048 39 R CA -0.688 55.214 56.100 -0.331 0.000 0.884 39 R CB 0.087 30.247 30.300 -0.234 0.000 1.258 39 R HN -0.185 nan 8.270 nan 0.000 0.469 40 c N 1.846 120.542 118.600 0.160 0.000 2.464 40 c HA 0.245 4.818 4.570 0.006 0.000 0.370 40 c C 0.733 174.927 174.090 0.173 0.000 1.267 40 c CA -0.429 56.033 56.329 0.222 0.000 1.781 40 c CB -0.405 42.190 42.510 0.141 0.000 2.431 40 c HN 0.701 nan 8.230 nan 0.000 0.556 41 K N 5.830 126.363 120.400 0.222 0.000 2.419 41 K HA 0.059 4.382 4.320 0.006 0.000 0.282 41 K C -1.029 175.713 176.600 0.236 0.000 1.056 41 K CA -0.847 55.533 56.287 0.155 0.000 1.035 41 K CB 0.797 33.351 32.500 0.091 0.000 0.921 41 K HN 0.428 nan 8.250 nan 0.000 0.472 42 P HA -0.190 nan 4.420 nan 0.000 0.216 42 P C 0.225 177.629 177.300 0.174 0.000 1.153 42 P CA 0.909 64.078 63.100 0.115 0.000 0.858 42 P CB 0.169 31.899 31.700 0.051 0.000 0.789 43 V N -0.784 119.208 119.914 0.130 0.000 2.888 43 V HA 0.630 4.753 4.120 0.006 0.000 0.309 43 V C -1.532 174.584 176.094 0.037 0.000 1.114 43 V CA -0.910 61.453 62.300 0.105 0.000 0.940 43 V CB 2.161 34.023 31.823 0.065 0.000 1.021 43 V HN 0.106 nan 8.190 nan 0.000 0.426 44 N N 2.742 121.435 118.700 -0.011 0.000 2.555 44 N HA 0.421 5.164 4.740 0.006 0.000 0.265 44 N C -1.523 173.873 175.510 -0.190 0.000 1.135 44 N CA -0.301 52.661 53.050 -0.148 0.000 0.925 44 N CB 2.614 40.914 38.487 -0.312 0.000 1.662 44 N HN 0.674 nan 8.380 nan 0.000 0.489 45 T N 2.287 116.717 114.554 -0.206 0.000 2.829 45 T HA 0.564 4.917 4.350 0.006 0.000 0.280 45 T C -1.020 173.488 174.700 -0.320 0.000 0.999 45 T CA -0.223 61.780 62.100 -0.162 0.000 0.983 45 T CB 0.634 69.457 68.868 -0.076 0.000 0.968 45 T HN 0.244 nan 8.240 nan 0.000 0.446 46 F N 1.604 121.549 119.950 -0.008 0.000 2.469 46 F HA 0.580 5.109 4.527 0.005 0.000 0.332 46 F C -0.058 175.570 175.800 -0.286 0.000 1.103 46 F CA -1.021 56.916 58.000 -0.105 0.000 0.979 46 F CB 1.580 40.563 39.000 -0.028 0.000 1.137 46 F HN 0.177 nan 8.300 nan 0.000 0.463 47 V N 3.510 123.379 119.914 -0.075 0.000 2.398 47 V HA 0.233 4.356 4.120 0.006 0.000 0.286 47 V C -0.130 175.856 176.094 -0.180 0.000 1.026 47 V CA -0.839 61.378 62.300 -0.138 0.000 0.868 47 V CB 0.976 32.795 31.823 -0.006 0.000 0.982 47 V HN 0.614 nan 8.190 nan 0.000 0.443 48 H N 4.355 123.472 119.070 0.079 0.000 2.553 48 H HA 0.496 5.056 4.556 0.006 0.000 0.222 48 H C -0.205 175.147 175.328 0.039 0.000 1.779 48 H CA -0.162 55.916 56.048 0.050 0.000 1.241 48 H CB 0.182 29.948 29.762 0.006 0.000 1.647 48 H HN 0.643 nan 8.280 nan 0.000 0.523 49 E N 0.523 120.795 120.200 0.119 0.000 2.446 49 E HA 0.193 4.547 4.350 0.006 0.000 0.276 49 E C -0.100 176.548 176.600 0.080 0.000 0.969 49 E CA -0.782 55.671 56.400 0.088 0.000 0.800 49 E CB 1.758 31.500 29.700 0.070 0.000 1.341 49 E HN 0.353 nan 8.360 nan 0.000 0.460 50 S N 0.061 115.800 115.700 0.064 0.000 2.579 50 S HA 0.030 4.504 4.470 0.006 0.000 0.275 50 S C 1.214 175.851 174.600 0.062 0.000 1.345 50 S CA -0.469 57.766 58.200 0.058 0.000 1.031 50 S CB 0.565 63.791 63.200 0.044 0.000 0.892 50 S HN 0.563 nan 8.310 nan 0.000 0.529 51 L N 2.404 123.665 121.223 0.063 0.000 2.079 51 L HA 0.027 4.370 4.340 0.006 0.000 0.210 51 L C 2.562 179.460 176.870 0.047 0.000 1.081 51 L CA 2.356 57.238 54.840 0.070 0.000 0.752 51 L CB -1.463 40.635 42.059 0.064 0.000 0.896 51 L HN 0.948 nan 8.230 nan 0.000 0.433 52 A N -0.829 122.011 122.820 0.033 0.000 1.908 52 A HA -0.240 4.084 4.320 0.006 0.000 0.218 52 A C 2.013 179.606 177.584 0.015 0.000 1.181 52 A CA 1.957 54.005 52.037 0.018 0.000 0.627 52 A CB -0.865 18.146 19.000 0.018 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.445 53 D N -0.543 119.874 120.400 0.027 0.000 2.117 53 D HA -0.086 4.557 4.640 0.006 0.000 0.197 53 D C 2.020 178.331 176.300 0.019 0.000 0.987 53 D CA 1.331 55.347 54.000 0.027 0.000 0.829 53 D CB -0.230 40.594 40.800 0.040 0.000 0.961 53 D HN 0.212 nan 8.370 nan 0.000 0.460 54 V N 0.529 120.465 119.914 0.035 0.000 2.379 54 V HA -0.197 3.927 4.120 0.006 0.000 0.245 54 V C 2.343 178.418 176.094 -0.032 0.000 1.044 54 V CA 1.390 63.713 62.300 0.039 0.000 1.036 54 V CB -0.443 31.458 31.823 0.129 0.000 0.664 54 V HN 0.196 nan 8.190 nan 0.000 0.453 55 Q N -0.017 119.759 119.800 -0.040 0.000 2.170 55 Q HA -0.134 4.209 4.340 0.006 0.000 0.203 55 Q C 2.346 178.277 176.000 -0.115 0.000 0.976 55 Q CA 1.560 57.303 55.803 -0.100 0.000 0.858 55 Q CB -0.381 28.317 28.738 -0.066 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.364 123.140 122.820 -0.074 0.000 2.070 56 A HA -0.104 4.220 4.320 0.006 0.000 0.220 56 A C 2.209 179.715 177.584 -0.130 0.000 1.159 56 A CA 0.895 52.886 52.037 -0.077 0.000 0.656 56 A CB -0.407 18.574 19.000 -0.032 0.000 0.800 56 A HN 0.212 nan 8.150 nan 0.000 0.453 57 V N -0.975 118.857 119.914 -0.137 0.000 2.720 57 V HA -0.295 3.829 4.120 0.006 0.000 0.256 57 V C 2.269 178.203 176.094 -0.266 0.000 1.082 57 V CA 1.729 63.928 62.300 -0.167 0.000 1.101 57 V CB -1.179 30.587 31.823 -0.095 0.000 0.693 57 V HN 0.707 nan 8.190 nan 0.000 0.479 58 c N -0.269 118.114 118.600 -0.362 0.000 2.466 58 c HA -0.013 4.561 4.570 0.006 0.000 0.283 58 c C 2.371 176.014 174.090 -0.746 0.000 1.472 58 c CA 0.959 56.876 56.329 -0.686 0.000 1.765 58 c CB -1.346 40.857 42.510 -0.511 0.000 1.724 58 c HN 0.544 nan 8.230 nan 0.000 0.560 59 S N -0.703 114.766 115.700 -0.384 0.000 2.650 59 S HA 0.129 4.602 4.470 0.006 0.000 0.240 59 S C 0.820 175.342 174.600 -0.130 0.000 1.007 59 S CA -0.152 57.923 58.200 -0.209 0.000 0.984 59 S CB 0.269 63.412 63.200 -0.095 0.000 0.910 59 S HN 0.677 nan 8.310 nan 0.000 0.509 60 Q N 0.983 120.650 119.800 -0.222 0.000 3.028 60 Q HA 0.363 4.706 4.340 0.006 0.000 0.204 60 Q C -0.107 175.832 176.000 -0.101 0.000 1.155 60 Q CA -0.657 54.862 55.803 -0.472 0.000 0.447 60 Q CB 0.108 28.276 28.738 -0.950 0.000 5.412 60 Q HN -0.099 nan 8.270 nan 0.000 0.322 61 K N 2.110 122.394 120.400 -0.193 0.000 2.363 61 K HA 0.048 4.371 4.320 0.006 0.000 0.289 61 K C -0.799 175.832 176.600 0.052 0.000 1.063 61 K CA 0.099 56.442 56.287 0.093 0.000 0.967 61 K CB -0.119 32.456 32.500 0.124 0.000 0.987 61 K HN 0.262 nan 8.250 nan 0.000 0.473 62 N N 3.577 122.271 118.700 -0.010 0.000 2.420 62 N HA 0.149 4.892 4.740 0.006 0.000 0.262 62 N C -1.029 174.337 175.510 -0.240 0.000 1.144 62 N CA -0.319 52.504 53.050 -0.378 0.000 0.952 62 N CB 0.402 38.724 38.487 -0.275 0.000 1.081 62 N HN 0.304 nan 8.380 nan 0.000 0.480 63 V N 0.548 120.291 119.914 -0.284 0.000 3.102 63 V HA 0.923 5.047 4.120 0.006 0.000 0.312 63 V C 0.165 176.164 176.094 -0.158 0.000 1.135 63 V CA -1.416 60.789 62.300 -0.158 0.000 1.022 63 V CB 1.000 32.762 31.823 -0.102 0.000 1.056 63 V HN 0.676 nan 8.190 nan 0.000 0.436 64 A N 0.520 123.281 122.820 -0.098 0.000 2.407 64 A HA 0.571 4.894 4.320 0.006 0.000 0.248 64 A C 0.371 177.915 177.584 -0.067 0.000 1.082 64 A CA -0.100 51.890 52.037 -0.078 0.000 0.785 64 A CB -0.052 18.917 19.000 -0.052 0.000 1.020 64 A HN 1.149 nan 8.150 nan 0.000 0.489 65 c N 1.246 119.813 118.600 -0.055 0.000 2.443 65 c HA 0.277 4.850 4.570 0.006 0.000 0.369 65 c C 1.972 176.043 174.090 -0.031 0.000 1.241 65 c CA -0.671 55.635 56.329 -0.039 0.000 2.413 65 c CB 0.668 43.161 42.510 -0.029 0.000 2.451 65 c HN 0.965 nan 8.230 nan 0.000 0.595 66 K N 0.846 121.229 120.400 -0.027 0.000 2.360 66 K HA -0.122 4.201 4.320 0.006 0.000 0.201 66 K C 0.480 177.065 176.600 -0.024 0.000 1.046 66 K CA 1.443 57.716 56.287 -0.024 0.000 0.940 66 K CB -0.247 32.240 32.500 -0.022 0.000 0.748 66 K HN 0.599 nan 8.250 nan 0.000 0.465 67 N N -1.115 117.569 118.700 -0.027 0.000 2.275 67 N HA 0.080 4.824 4.740 0.006 0.000 0.236 67 N C 0.467 175.964 175.510 -0.021 0.000 1.154 67 N CA 0.378 53.413 53.050 -0.025 0.000 0.866 67 N CB 1.500 39.968 38.487 -0.031 0.000 1.093 67 N HN 0.211 nan 8.380 nan 0.000 0.515 68 G N 0.219 109.006 108.800 -0.022 0.000 2.253 68 G HA2 -0.334 3.629 3.960 0.006 0.000 0.251 68 G HA3 -0.334 3.629 3.960 0.006 0.000 0.251 68 G C 0.101 174.989 174.900 -0.020 0.000 0.998 68 G CA -0.096 44.991 45.100 -0.020 0.000 0.621 68 G HN 0.363 nan 8.290 nan 0.000 0.524 69 Q N 0.531 120.320 119.800 -0.017 0.000 2.428 69 Q HA 0.466 4.809 4.340 0.006 0.000 0.276 69 Q C 1.428 177.412 176.000 -0.026 0.000 1.059 69 Q CA 1.042 56.839 55.803 -0.010 0.000 0.923 69 Q CB 0.650 29.389 28.738 0.003 0.000 1.283 69 Q HN 0.576 nan 8.270 nan 0.000 0.447 70 T N -2.344 112.197 114.554 -0.021 0.000 3.176 70 T HA 0.068 4.421 4.350 0.006 0.000 0.263 70 T C 0.213 174.872 174.700 -0.069 0.000 1.021 70 T CA -0.209 61.859 62.100 -0.053 0.000 0.905 70 T CB -0.166 68.680 68.868 -0.037 0.000 1.057 70 T HN 0.627 nan 8.240 nan 0.000 0.558 71 N N 0.523 119.213 118.700 -0.016 0.000 2.320 71 N HA 0.170 4.914 4.740 0.006 0.000 0.237 71 N C -0.404 175.110 175.510 0.006 0.000 1.129 71 N CA -0.443 52.652 53.050 0.075 0.000 0.854 71 N CB -0.786 37.802 38.487 0.168 0.000 1.083 71 N HN 0.284 nan 8.380 nan 0.000 0.504 72 c N 0.519 118.993 118.600 -0.209 0.000 2.365 72 c HA 0.616 5.189 4.570 0.006 0.000 0.349 72 c C -0.728 173.062 174.090 -0.500 0.000 1.191 72 c CA -0.367 55.859 56.329 -0.172 0.000 2.114 72 c CB -0.154 42.294 42.510 -0.103 0.000 2.367 72 c HN 0.415 nan 8.230 nan 0.000 0.530 73 Y N 0.535 120.805 120.300 -0.051 0.000 2.504 73 Y HA 0.493 5.046 4.550 0.005 0.000 0.344 73 Y C -0.121 175.736 175.900 -0.072 0.000 1.023 73 Y CA -0.527 57.534 58.100 -0.065 0.000 1.020 73 Y CB 1.250 39.657 38.460 -0.088 0.000 1.282 73 Y HN 0.621 nan 8.280 nan 0.000 0.454 74 Q N 1.934 121.760 119.800 0.044 0.000 2.293 74 Q HA 0.549 4.892 4.340 0.006 0.000 0.261 74 Q C -0.664 175.327 176.000 -0.015 0.000 0.960 74 Q CA -0.894 54.920 55.803 0.018 0.000 0.882 74 Q CB 1.371 30.102 28.738 -0.011 0.000 1.275 74 Q HN 0.798 nan 8.270 nan 0.000 0.445 75 S N 3.050 118.774 115.700 0.040 0.000 2.560 75 S HA 0.037 4.511 4.470 0.006 0.000 0.284 75 S C 0.402 175.108 174.600 0.177 0.000 1.327 75 S CA -0.338 57.884 58.200 0.037 0.000 1.055 75 S CB 0.332 63.592 63.200 0.100 0.000 0.868 75 S HN 0.667 nan 8.310 nan 0.000 0.506 76 Y N 2.022 122.411 120.300 0.150 0.000 2.293 76 Y HA 0.034 4.588 4.550 0.006 0.000 0.291 76 Y C 1.831 177.881 175.900 0.249 0.000 1.137 76 Y CA 0.642 58.826 58.100 0.140 0.000 1.202 76 Y CB -0.839 37.674 38.460 0.088 0.000 0.990 76 Y HN 0.893 nan 8.280 nan 0.000 0.537 77 S N -1.076 114.842 115.700 0.364 0.000 2.648 77 S HA 0.528 5.001 4.470 0.006 0.000 0.305 77 S C 0.044 174.623 174.600 -0.036 0.000 1.094 77 S CA -0.543 57.773 58.200 0.195 0.000 0.983 77 S CB 1.857 65.128 63.200 0.117 0.000 1.101 77 S HN 0.204 nan 8.310 nan 0.000 0.514 78 T N -0.136 114.243 114.554 -0.291 0.000 2.899 78 T HA 0.599 4.953 4.350 0.006 0.000 0.295 78 T C -0.048 174.580 174.700 -0.120 0.000 1.033 78 T CA -0.587 61.288 62.100 -0.375 0.000 1.084 78 T CB -0.012 68.650 68.868 -0.343 0.000 0.979 78 T HN 0.696 nan 8.240 nan 0.000 0.532 79 M N 1.550 121.105 119.600 -0.075 0.000 2.619 79 M HA 0.402 4.885 4.480 0.006 0.000 0.297 79 M C 0.071 176.378 176.300 0.011 0.000 1.229 79 M CA -0.959 54.337 55.300 -0.008 0.000 0.860 79 M CB 2.609 35.220 32.600 0.017 0.000 1.741 79 M HN 0.750 nan 8.290 nan 0.000 0.462 80 S N 2.264 117.996 115.700 0.052 0.000 2.505 80 S HA 0.596 5.069 4.470 0.006 0.000 0.276 80 S C -0.765 173.925 174.600 0.151 0.000 1.274 80 S CA -0.539 57.721 58.200 0.100 0.000 1.053 80 S CB -0.290 62.981 63.200 0.117 0.000 0.919 80 S HN 0.492 nan 8.310 nan 0.000 0.490 81 I N 1.795 122.444 120.570 0.133 0.000 3.074 81 I HA 0.735 4.908 4.170 0.006 0.000 0.310 81 I C -0.793 175.390 176.117 0.110 0.000 1.153 81 I CA -0.552 60.782 61.300 0.056 0.000 0.993 81 I CB 2.261 40.267 38.000 0.009 0.000 1.237 81 I HN 0.372 nan 8.210 nan 0.000 0.443 82 T N 1.950 116.552 114.554 0.080 0.000 2.881 82 T HA 0.429 4.783 4.350 0.006 0.000 0.291 82 T C -1.318 173.482 174.700 0.166 0.000 0.990 82 T CA -0.439 61.748 62.100 0.146 0.000 0.976 82 T CB 0.959 69.927 68.868 0.167 0.000 0.970 82 T HN 0.555 nan 8.240 nan 0.000 0.438 83 D N 1.921 122.397 120.400 0.127 0.000 2.225 83 D HA 0.375 5.018 4.640 0.006 0.000 0.248 83 D C -0.453 175.941 176.300 0.158 0.000 1.096 83 D CA -0.178 53.887 54.000 0.110 0.000 0.863 83 D CB 1.297 42.142 40.800 0.075 0.000 1.156 83 D HN 0.477 nan 8.370 nan 0.000 0.450 84 c N 2.864 121.553 118.600 0.148 0.000 2.319 84 c HA 0.542 5.115 4.570 0.006 0.000 0.323 84 c C 0.490 174.724 174.090 0.241 0.000 1.277 84 c CA -0.744 55.700 56.329 0.190 0.000 1.517 84 c CB 0.392 42.956 42.510 0.091 0.000 2.206 84 c HN 0.476 nan 8.230 nan 0.000 0.486 85 R N 1.584 122.275 120.500 0.319 0.000 2.575 85 R HA 0.300 4.644 4.340 0.006 0.000 0.293 85 R C -0.426 176.000 176.300 0.211 0.000 0.983 85 R CA -0.432 55.824 56.100 0.259 0.000 0.887 85 R CB 1.253 31.632 30.300 0.132 0.000 1.184 85 R HN 0.797 nan 8.270 nan 0.000 0.445 86 E N 1.165 121.381 120.200 0.028 0.000 2.502 86 E HA -0.065 4.288 4.350 0.006 0.000 0.261 86 E C -0.453 176.051 176.600 -0.159 0.000 0.974 86 E CA 0.845 57.039 56.400 -0.342 0.000 0.936 86 E CB 0.874 30.406 29.700 -0.280 0.000 0.926 86 E HN 0.362 nan 8.360 nan 0.000 0.459 87 T N 1.686 116.127 114.554 -0.189 0.000 2.874 87 T HA 0.258 4.611 4.350 0.006 0.000 0.281 87 T C 1.281 175.936 174.700 -0.074 0.000 0.994 87 T CA 0.029 62.080 62.100 -0.083 0.000 1.015 87 T CB 1.283 70.118 68.868 -0.056 0.000 1.028 87 T HN 0.633 nan 8.240 nan 0.000 0.523 88 G N 1.066 109.842 108.800 -0.039 0.000 2.446 88 G HA2 -0.166 3.797 3.960 0.006 0.000 0.217 88 G HA3 -0.166 3.797 3.960 0.006 0.000 0.217 88 G C 1.160 176.040 174.900 -0.034 0.000 1.168 88 G CA 0.969 46.050 45.100 -0.031 0.000 0.771 88 G HN 0.771 nan 8.290 nan 0.000 0.551 89 S N -0.201 115.480 115.700 -0.032 0.000 2.930 89 S HA 0.439 4.912 4.470 0.006 0.000 0.257 89 S C 0.349 174.923 174.600 -0.043 0.000 1.208 89 S CA 0.100 58.282 58.200 -0.029 0.000 1.233 89 S CB 0.100 63.289 63.200 -0.019 0.000 0.900 89 S HN 0.268 nan 8.310 nan 0.000 0.472 90 S N 0.903 116.566 115.700 -0.063 0.000 2.454 90 S HA 0.733 5.206 4.470 0.006 0.000 0.306 90 S C -0.965 173.601 174.600 -0.056 0.000 1.100 90 S CA -0.590 57.557 58.200 -0.089 0.000 1.087 90 S CB 0.971 64.062 63.200 -0.181 0.000 1.019 90 S HN 0.388 nan 8.310 nan 0.000 0.480 91 K N 3.204 123.586 120.400 -0.031 0.000 2.589 91 K HA 0.275 4.598 4.320 0.006 0.000 0.253 91 K C -1.625 175.002 176.600 0.046 0.000 0.974 91 K CA -0.540 55.756 56.287 0.015 0.000 0.835 91 K CB 0.881 33.388 32.500 0.011 0.000 1.272 91 K HN 0.699 nan 8.250 nan 0.000 0.444 92 Y N 5.213 125.499 120.300 -0.024 0.000 2.683 92 Y HA 0.072 4.622 4.550 -0.000 0.000 0.340 92 Y C -1.029 174.868 175.900 -0.005 0.000 1.245 92 Y CA -0.507 57.589 58.100 -0.007 0.000 1.485 92 Y CB 0.815 39.275 38.460 0.000 0.000 1.328 92 Y HN 0.584 nan 8.280 nan 0.000 0.603 93 P HA -0.050 nan 4.420 nan 0.000 0.245 93 P C -0.696 176.313 177.300 -0.484 0.000 1.212 93 P CA 0.733 63.125 63.100 -1.181 0.000 0.774 93 P CB 0.267 31.431 31.700 -0.892 0.000 0.999 94 N N 0.695 119.261 118.700 -0.224 0.000 2.949 94 N HA 0.129 4.872 4.740 0.006 0.000 0.243 94 N C -0.385 175.089 175.510 -0.061 0.000 1.113 94 N CA -0.211 52.770 53.050 -0.114 0.000 0.980 94 N CB 0.292 38.732 38.487 -0.078 0.000 1.256 94 N HN 0.099 nan 8.380 nan 0.000 0.508 95 c N 1.087 119.670 118.600 -0.029 0.000 2.539 95 c HA 0.742 5.315 4.570 0.006 0.000 0.392 95 c C 0.927 174.993 174.090 -0.039 0.000 1.269 95 c CA -0.806 55.505 56.329 -0.030 0.000 2.250 95 c CB 0.083 42.658 42.510 0.107 0.000 2.584 95 c HN 0.616 nan 8.230 nan 0.000 0.589 96 A N 2.025 124.727 122.820 -0.196 0.000 2.398 96 A HA 0.806 5.130 4.320 0.006 0.000 0.301 96 A C -1.499 175.924 177.584 -0.268 0.000 1.041 96 A CA -0.360 51.617 52.037 -0.098 0.000 0.711 96 A CB 0.707 19.669 19.000 -0.064 0.000 1.240 96 A HN 0.814 nan 8.150 nan 0.000 0.420 97 Y N 0.648 120.972 120.300 0.040 0.000 2.536 97 Y HA 0.566 5.119 4.550 0.005 0.000 0.347 97 Y C 0.271 176.208 175.900 0.062 0.000 1.000 97 Y CA -0.683 57.450 58.100 0.055 0.000 1.051 97 Y CB 2.251 40.755 38.460 0.073 0.000 1.259 97 Y HN 0.701 nan 8.280 nan 0.000 0.468 98 K N 1.166 121.703 120.400 0.227 0.000 2.183 98 K HA 0.460 4.784 4.320 0.006 0.000 0.274 98 K C -1.112 175.601 176.600 0.189 0.000 1.009 98 K CA -0.352 56.029 56.287 0.158 0.000 0.888 98 K CB 0.904 33.467 32.500 0.106 0.000 1.078 98 K HN 0.694 nan 8.250 nan 0.000 0.459 99 T N 3.217 117.869 114.554 0.164 0.000 2.749 99 T HA 0.224 4.578 4.350 0.006 0.000 0.287 99 T C -0.885 173.884 174.700 0.115 0.000 0.970 99 T CA -0.361 61.843 62.100 0.175 0.000 0.980 99 T CB 1.183 70.166 68.868 0.193 0.000 0.924 99 T HN 0.538 nan 8.240 nan 0.000 0.456 100 T N 3.849 118.468 114.554 0.109 0.000 2.864 100 T HA 0.338 4.691 4.350 0.006 0.000 0.310 100 T C -0.243 174.490 174.700 0.055 0.000 1.040 100 T CA -0.732 61.410 62.100 0.070 0.000 0.977 100 T CB 1.330 70.238 68.868 0.066 0.000 0.976 100 T HN 0.488 nan 8.240 nan 0.000 0.459 101 Q N 2.638 122.453 119.800 0.024 0.000 2.259 101 Q HA 0.731 5.074 4.340 0.006 0.000 0.249 101 Q C -0.743 175.267 176.000 0.016 0.000 0.914 101 Q CA -0.230 55.578 55.803 0.008 0.000 0.904 101 Q CB 0.859 29.571 28.738 -0.044 0.000 1.213 101 Q HN 0.857 nan 8.270 nan 0.000 0.428 102 A N 3.673 126.509 122.820 0.027 0.000 2.581 102 A HA 0.634 4.957 4.320 0.006 0.000 0.290 102 A C -1.585 176.009 177.584 0.017 0.000 1.119 102 A CA -0.930 51.118 52.037 0.018 0.000 0.670 102 A CB 1.406 20.419 19.000 0.022 0.000 1.280 102 A HN 0.792 nan 8.150 nan 0.000 0.425 103 N N 1.120 119.820 118.700 -0.001 0.000 2.531 103 N HA 0.443 5.187 4.740 0.006 0.000 0.268 103 N C -1.267 174.215 175.510 -0.048 0.000 1.023 103 N CA -0.296 52.742 53.050 -0.020 0.000 0.896 103 N CB 1.710 40.180 38.487 -0.028 0.000 1.233 103 N HN 0.750 nan 8.380 nan 0.000 0.512 104 K N 0.305 120.669 120.400 -0.060 0.000 2.522 104 K HA 0.433 4.756 4.320 0.006 0.000 0.275 104 K C -1.181 175.351 176.600 -0.113 0.000 1.006 104 K CA -0.753 55.486 56.287 -0.080 0.000 0.890 104 K CB 1.310 33.814 32.500 0.007 0.000 1.475 104 K HN 0.256 nan 8.250 nan 0.000 0.441 105 H N 0.767 119.856 119.070 0.032 0.000 2.683 105 H HA 0.268 4.828 4.556 0.005 0.000 0.339 105 H C 0.034 175.375 175.328 0.022 0.000 1.081 105 H CA -0.203 55.865 56.048 0.033 0.000 1.432 105 H CB 0.611 30.397 29.762 0.039 0.000 1.462 105 H HN 0.506 nan 8.280 nan 0.000 0.557 106 I N 0.732 121.379 120.570 0.128 0.000 2.676 106 I HA 0.469 4.643 4.170 0.006 0.000 0.309 106 I C -0.686 175.472 176.117 0.068 0.000 0.990 106 I CA -0.796 60.548 61.300 0.073 0.000 1.168 106 I CB 1.519 39.550 38.000 0.052 0.000 1.343 106 I HN 0.373 nan 8.210 nan 0.000 0.482 107 I N 5.623 126.219 120.570 0.042 0.000 2.447 107 I HA 0.483 4.656 4.170 0.006 0.000 0.287 107 I C -0.366 175.769 176.117 0.030 0.000 1.023 107 I CA -0.658 60.661 61.300 0.032 0.000 1.083 107 I CB 1.751 39.761 38.000 0.017 0.000 1.245 107 I HN 0.603 nan 8.210 nan 0.000 0.434 108 V N 2.342 122.274 119.914 0.030 0.000 2.962 108 V HA 0.951 5.074 4.120 0.006 0.000 0.313 108 V C -0.159 175.940 176.094 0.007 0.000 1.099 108 V CA -0.804 61.495 62.300 -0.001 0.000 0.971 108 V CB 1.796 33.547 31.823 -0.120 0.000 1.028 108 V HN 0.799 nan 8.190 nan 0.000 0.430 109 A N 1.994 124.808 122.820 -0.010 0.000 2.290 109 A HA 0.792 5.116 4.320 0.006 0.000 0.310 109 A C -0.106 177.389 177.584 -0.147 0.000 1.202 109 A CA -0.339 51.703 52.037 0.008 0.000 0.837 109 A CB 0.504 19.570 19.000 0.109 0.000 1.139 109 A HN 1.180 nan 8.150 nan 0.000 0.509 110 c N 1.084 119.566 118.600 -0.196 0.000 2.529 110 c HA 0.921 5.494 4.570 0.006 0.000 0.329 110 c C 0.118 173.875 174.090 -0.555 0.000 1.194 110 c CA -0.415 55.563 56.329 -0.585 0.000 1.779 110 c CB 1.119 42.968 42.510 -1.102 0.000 2.322 110 c HN 1.017 nan 8.230 nan 0.000 0.500 111 E N 0.054 119.948 120.200 -0.511 0.000 2.416 111 E HA 0.531 4.885 4.350 0.006 0.000 0.280 111 E C -0.263 176.322 176.600 -0.026 0.000 1.055 111 E CA 0.302 56.628 56.400 -0.122 0.000 0.825 111 E CB 1.925 31.593 29.700 -0.054 0.000 1.312 111 E HN 1.509 nan 8.360 nan 0.000 0.452 112 G N 1.993 110.864 108.800 0.118 0.000 2.728 112 G HA2 -0.212 3.752 3.960 0.006 0.000 0.294 112 G HA3 -0.212 3.752 3.960 0.006 0.000 0.294 112 G C -0.963 174.014 174.900 0.127 0.000 1.342 112 G CA -0.138 45.013 45.100 0.086 0.000 0.866 112 G HN 0.644 nan 8.290 nan 0.000 0.534 113 N N 0.914 119.652 118.700 0.063 0.000 2.549 113 N HA 0.458 5.202 4.740 0.006 0.000 0.281 113 N C -1.931 173.593 175.510 0.024 0.000 1.084 113 N CA -1.010 52.069 53.050 0.049 0.000 0.862 113 N CB 1.400 39.904 38.487 0.028 0.000 1.333 113 N HN 0.705 nan 8.380 nan 0.000 0.523 114 P HA -0.004 nan 4.420 nan 0.000 0.268 114 P C -0.999 176.342 177.300 0.068 0.000 1.208 114 P CA 0.014 63.134 63.100 0.035 0.000 0.777 114 P CB 0.604 32.309 31.700 0.009 0.000 0.875 115 Y N 2.520 122.772 120.300 -0.080 0.000 2.613 115 Y HA 0.320 4.874 4.550 0.006 0.000 0.354 115 Y C 0.222 176.037 175.900 -0.142 0.000 1.063 115 Y CA -0.446 57.592 58.100 -0.103 0.000 1.384 115 Y CB -0.354 38.038 38.460 -0.114 0.000 1.199 115 Y HN 0.231 nan 8.280 nan 0.000 0.517 116 V N 3.977 123.714 119.914 -0.296 0.000 3.126 116 V HA 0.767 4.890 4.120 0.006 0.000 0.314 116 V C -2.884 172.920 176.094 -0.483 0.000 1.138 116 V CA -3.398 58.699 62.300 -0.338 0.000 1.034 116 V CB 1.916 33.617 31.823 -0.204 0.000 1.075 116 V HN 0.442 nan 8.190 nan 0.000 0.442 117 P HA 0.296 nan 4.420 nan 0.000 0.271 117 P C 0.432 177.264 177.300 -0.779 0.000 1.216 117 P CA 0.253 62.850 63.100 -0.837 0.000 0.771 117 P CB 1.010 31.873 31.700 -1.396 0.000 0.864 118 V N -0.655 118.917 119.914 -0.570 0.000 3.485 118 V HA 0.390 4.513 4.120 0.006 0.000 0.280 118 V C 0.013 175.865 176.094 -0.403 0.000 1.495 118 V CA 0.294 62.337 62.300 -0.428 0.000 1.018 118 V CB -0.956 30.580 31.823 -0.478 0.000 0.818 118 V HN 0.478 nan 8.190 nan 0.000 0.436 119 H N -0.451 118.659 119.070 0.067 0.000 3.046 119 H HA 0.717 5.276 4.556 0.005 0.000 0.361 119 H C -0.160 175.287 175.328 0.197 0.000 1.235 119 H CA -0.201 55.970 56.048 0.205 0.000 1.146 119 H CB 2.104 31.913 29.762 0.079 0.000 1.859 119 H HN 0.257 nan 8.280 nan 0.000 0.548 120 G N 1.566 110.530 108.800 0.274 0.000 2.716 120 G HA2 0.121 4.084 3.960 0.006 0.000 0.333 120 G HA3 0.121 4.084 3.960 0.006 0.000 0.333 120 G C -0.565 174.331 174.900 -0.006 0.000 1.168 120 G CA -0.388 44.741 45.100 0.048 0.000 1.064 120 G HN 0.600 nan 8.290 nan 0.000 0.479 121 D N 2.329 122.743 120.400 0.024 0.000 2.354 121 D HA 0.180 4.824 4.640 0.006 0.000 0.238 121 D C 1.071 177.365 176.300 -0.010 0.000 1.250 121 D CA -0.037 53.965 54.000 0.003 0.000 0.911 121 D CB 1.116 41.918 40.800 0.004 0.000 1.163 121 D HN 0.464 nan 8.370 nan 0.000 0.456 122 A N 1.987 124.802 122.820 -0.008 0.000 2.544 122 A HA 0.030 4.354 4.320 0.006 0.000 0.286 122 A C 0.456 178.043 177.584 0.004 0.000 1.274 122 A CA 0.257 52.291 52.037 -0.004 0.000 0.943 122 A CB -0.705 18.295 19.000 -0.001 0.000 1.032 122 A HN 0.359 nan 8.150 nan 0.000 0.560 123 S N 2.622 118.323 115.700 0.003 0.000 2.571 123 S HA 0.219 4.692 4.470 0.006 0.000 0.297 123 S C 1.093 175.718 174.600 0.041 0.000 1.234 123 S CA -0.151 58.062 58.200 0.021 0.000 1.120 123 S CB -0.437 62.770 63.200 0.010 0.000 0.923 123 S HN 0.724 nan 8.310 nan 0.000 0.504 124 V N 0.000 119.950 119.914 0.060 0.000 2.409 124 V HA 0.000 4.123 4.120 0.006 0.000 0.244 124 V CA 0.000 62.345 62.300 0.074 0.000 1.235 124 V CB 0.000 31.894 31.823 0.119 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556