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 1bso_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc HI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.001 0.000 1.165 1 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 I N -1.448 119.122 120.570 -0.000 0.000 3.971 2 I HA 0.336 4.506 4.170 -0.000 0.000 0.303 2 I C 0.090 176.201 176.117 -0.011 0.000 1.233 2 I CA 0.477 61.772 61.300 -0.008 0.000 1.346 2 I CB 0.982 38.974 38.000 -0.012 0.000 1.273 2 I HN -0.143 nan 8.210 nan 0.000 0.448 3 V N 2.937 122.848 119.914 -0.004 0.000 2.439 3 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 3 V C 1.521 177.616 176.094 0.002 0.000 1.040 3 V CA 0.590 62.888 62.300 -0.003 0.000 1.002 3 V CB -0.022 31.807 31.823 0.011 0.000 1.000 3 V HN 0.528 nan 8.190 nan 0.000 0.477 4 T N 1.150 115.702 114.554 -0.004 0.000 3.129 4 T HA 0.132 4.482 4.350 -0.000 0.000 0.251 4 T C 0.490 175.194 174.700 0.006 0.000 1.117 4 T CA 0.171 62.271 62.100 -0.001 0.000 1.034 4 T CB -0.040 68.823 68.868 -0.007 0.000 0.968 4 T HN 0.605 nan 8.240 nan 0.000 0.526 5 Q N 1.943 121.750 119.800 0.012 0.000 2.331 5 Q HA 0.541 4.881 4.340 -0.000 0.000 0.267 5 Q C -0.807 175.213 176.000 0.034 0.000 1.006 5 Q CA -0.528 55.288 55.803 0.022 0.000 0.818 5 Q CB 1.770 30.522 28.738 0.024 0.000 1.276 5 Q HN 0.549 nan 8.270 nan 0.000 0.450 6 T N -0.446 114.129 114.554 0.034 0.000 2.900 6 T HA 0.534 4.883 4.350 -0.000 0.000 0.303 6 T C -0.468 174.255 174.700 0.039 0.000 1.142 6 T CA -0.897 61.228 62.100 0.041 0.000 1.007 6 T CB 1.240 70.127 68.868 0.032 0.000 1.156 6 T HN 0.484 nan 8.240 nan 0.000 0.490 7 M N 2.149 121.775 119.600 0.044 0.000 2.188 7 M HA 0.351 4.831 4.480 -0.000 0.000 0.357 7 M C -0.355 175.969 176.300 0.041 0.000 1.204 7 M CA -0.544 54.778 55.300 0.037 0.000 1.095 7 M CB 0.846 33.460 32.600 0.023 0.000 1.604 7 M HN 0.607 nan 8.290 nan 0.000 0.464 8 K N 2.176 122.599 120.400 0.040 0.000 2.205 8 K HA 0.367 4.687 4.320 -0.000 0.000 0.279 8 K C 0.574 177.210 176.600 0.060 0.000 1.027 8 K CA 0.134 56.446 56.287 0.042 0.000 0.932 8 K CB 0.850 33.371 32.500 0.036 0.000 1.032 8 K HN 0.988 nan 8.250 nan 0.000 0.466 9 G N 2.486 111.324 108.800 0.063 0.000 2.298 9 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.287 9 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.287 9 G C -0.457 174.527 174.900 0.139 0.000 1.075 9 G CA -0.309 44.842 45.100 0.085 0.000 0.960 9 G HN 0.456 nan 8.290 nan 0.000 0.502 10 L N 0.712 122.017 121.223 0.136 0.000 2.313 10 L HA 0.611 4.950 4.340 -0.000 0.000 0.282 10 L C -0.001 176.992 176.870 0.205 0.000 1.092 10 L CA -0.651 54.314 54.840 0.209 0.000 0.831 10 L CB 1.250 43.415 42.059 0.175 0.000 1.159 10 L HN 0.189 nan 8.230 nan 0.000 0.442 11 D N 4.699 125.254 120.400 0.258 0.000 2.485 11 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 11 D C 1.008 177.394 176.300 0.143 0.000 1.112 11 D CA -0.240 53.819 54.000 0.100 0.000 0.911 11 D CB 0.592 41.342 40.800 -0.084 0.000 1.019 11 D HN 0.575 nan 8.370 nan 0.000 0.516 12 I N 2.706 123.377 120.570 0.170 0.000 3.010 12 I HA -0.169 4.001 4.170 -0.000 0.000 0.271 12 I C 1.815 177.993 176.117 0.103 0.000 1.293 12 I CA 0.965 62.369 61.300 0.174 0.000 1.452 12 I CB 0.138 38.278 38.000 0.233 0.000 1.082 12 I HN 0.375 nan 8.210 nan 0.000 0.484 13 Q N 0.134 119.964 119.800 0.050 0.000 2.187 13 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 13 Q C 1.974 177.970 176.000 -0.006 0.000 0.957 13 Q CA 1.028 56.840 55.803 0.013 0.000 0.857 13 Q CB -0.110 28.620 28.738 -0.014 0.000 0.929 13 Q HN 0.506 nan 8.270 nan 0.000 0.453 14 K N 0.676 121.036 120.400 -0.067 0.000 2.432 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 14 K C 1.622 178.312 176.600 0.150 0.000 1.038 14 K CA 0.641 56.852 56.287 -0.127 0.000 0.986 14 K CB 0.302 32.415 32.500 -0.645 0.000 0.782 14 K HN 0.081 nan 8.250 nan 0.000 0.485 15 V N -1.986 118.101 119.914 0.290 0.000 3.514 15 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 15 V C 0.544 176.892 176.094 0.423 0.000 1.346 15 V CA -0.623 61.967 62.300 0.484 0.000 1.156 15 V CB -0.624 31.429 31.823 0.383 0.000 1.029 15 V HN 0.039 nan 8.190 nan 0.000 0.428 16 A N 0.515 123.453 122.820 0.198 0.000 2.407 16 A HA 0.741 5.061 4.320 -0.000 0.000 0.248 16 A C 0.995 178.601 177.584 0.037 0.000 1.082 16 A CA 0.816 52.921 52.037 0.113 0.000 0.785 16 A CB -0.250 18.774 19.000 0.040 0.000 1.020 16 A HN 2.040 nan 8.150 nan 0.000 0.489 17 G N 0.006 108.814 108.800 0.013 0.000 2.384 17 G HA2 0.158 4.118 3.960 -0.000 0.000 0.204 17 G HA3 0.158 4.118 3.960 -0.000 0.000 0.204 17 G C -0.201 174.615 174.900 -0.140 0.000 1.237 17 G CA -0.284 44.756 45.100 -0.100 0.000 1.060 17 G HN 1.247 nan 8.290 nan 0.000 0.514 18 T N 0.619 115.021 114.554 -0.253 0.000 2.884 18 T HA 0.525 4.875 4.350 -0.000 0.000 0.298 18 T C -0.670 173.814 174.700 -0.360 0.000 0.998 18 T CA 0.852 62.812 62.100 -0.233 0.000 1.124 18 T CB 0.493 69.249 68.868 -0.187 0.000 0.931 18 T HN 0.513 nan 8.240 nan 0.000 0.531 19 W N 1.216 122.456 121.300 -0.100 0.000 3.107 19 W HA 0.536 5.196 4.660 -0.001 0.000 0.331 19 W C -1.466 174.999 176.519 -0.091 0.000 1.204 19 W CA -1.101 56.242 57.345 -0.003 0.000 1.184 19 W CB 1.538 31.012 29.460 0.023 0.000 1.421 19 W HN 0.534 nan 8.180 nan 0.000 0.544 20 Y N 0.898 121.419 120.300 0.369 0.000 2.376 20 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 20 Y C 0.324 176.386 175.900 0.269 0.000 0.965 20 Y CA -1.108 57.150 58.100 0.262 0.000 1.078 20 Y CB 2.146 40.709 38.460 0.173 0.000 1.193 20 Y HN 0.127 nan 8.280 nan 0.000 0.452 21 S N 4.153 120.106 115.700 0.422 0.000 2.701 21 S HA 0.039 4.508 4.470 -0.000 0.000 0.317 21 S C 1.026 175.872 174.600 0.410 0.000 1.149 21 S CA -0.419 57.977 58.200 0.327 0.000 1.052 21 S CB 0.043 63.386 63.200 0.237 0.000 1.257 21 S HN 0.656 nan 8.310 nan 0.000 0.532 22 L N 3.360 124.761 121.223 0.297 0.000 2.109 22 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 22 L C 0.772 177.826 176.870 0.305 0.000 1.086 22 L CA 1.369 56.380 54.840 0.284 0.000 0.760 22 L CB -0.353 41.792 42.059 0.144 0.000 0.910 22 L HN 0.624 nan 8.230 nan 0.000 0.437 23 A N -1.081 121.808 122.820 0.115 0.000 2.539 23 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 23 A C -1.053 176.530 177.584 -0.002 0.000 1.073 23 A CA -0.594 51.475 52.037 0.054 0.000 0.700 23 A CB 1.315 20.298 19.000 -0.028 0.000 1.296 23 A HN 0.105 nan 8.150 nan 0.000 0.405 24 M N 0.468 120.147 119.600 0.132 0.000 2.550 24 M HA 0.752 5.231 4.480 -0.000 0.000 0.292 24 M C -0.493 175.913 176.300 0.177 0.000 1.221 24 M CA -0.512 54.865 55.300 0.130 0.000 0.873 24 M CB 2.624 35.291 32.600 0.112 0.000 1.727 24 M HN 1.164 nan 8.290 nan 0.000 0.459 25 A N 1.334 124.242 122.820 0.147 0.000 2.547 25 A HA 0.992 5.312 4.320 -0.000 0.000 0.297 25 A C -1.754 175.830 177.584 -0.000 0.000 1.056 25 A CA -0.523 51.548 52.037 0.056 0.000 0.688 25 A CB 1.688 20.684 19.000 -0.006 0.000 1.282 25 A HN 1.046 nan 8.150 nan 0.000 0.400 26 A N 0.219 123.029 122.820 -0.018 0.000 2.556 26 A HA 0.749 5.069 4.320 -0.000 0.000 0.294 26 A C 0.770 178.334 177.584 -0.034 0.000 1.091 26 A CA 0.216 52.240 52.037 -0.022 0.000 0.704 26 A CB 0.867 19.867 19.000 0.001 0.000 1.300 26 A HN 1.917 nan 8.150 nan 0.000 0.406 27 S N -0.352 115.328 115.700 -0.034 0.000 2.527 27 S HA 0.096 4.566 4.470 -0.000 0.000 0.222 27 S C 0.125 174.772 174.600 0.078 0.000 0.985 27 S CA 0.837 59.010 58.200 -0.045 0.000 0.921 27 S CB -0.044 63.131 63.200 -0.041 0.000 0.772 27 S HN 0.668 nan 8.310 nan 0.000 0.529 28 D N 0.032 120.474 120.400 0.069 0.000 2.787 28 D HA 0.419 5.058 4.640 -0.000 0.000 0.246 28 D C 0.722 177.058 176.300 0.060 0.000 1.150 28 D CA -0.468 53.583 54.000 0.084 0.000 0.864 28 D CB 1.820 42.651 40.800 0.051 0.000 1.481 28 D HN 0.035 nan 8.370 nan 0.000 0.509 29 I N 1.433 122.037 120.570 0.057 0.000 2.286 29 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 29 I C 2.293 178.424 176.117 0.023 0.000 1.115 29 I CA 1.002 62.323 61.300 0.035 0.000 1.392 29 I CB -0.144 37.866 38.000 0.017 0.000 1.065 29 I HN 0.319 nan 8.210 nan 0.000 0.418 30 S N 0.743 116.456 115.700 0.021 0.000 2.507 30 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 30 S C 1.778 176.391 174.600 0.021 0.000 0.988 30 S CA 0.594 58.805 58.200 0.018 0.000 0.944 30 S CB -0.510 62.700 63.200 0.016 0.000 0.762 30 S HN 0.444 nan 8.310 nan 0.000 0.526 31 L N -0.280 120.956 121.223 0.022 0.000 2.270 31 L HA 0.295 4.635 4.340 -0.000 0.000 0.210 31 L C 1.724 178.604 176.870 0.015 0.000 1.104 31 L CA 0.785 55.636 54.840 0.018 0.000 0.804 31 L CB -0.176 41.893 42.059 0.017 0.000 0.937 31 L HN 0.325 nan 8.230 nan 0.000 0.450 32 L N -1.819 119.415 121.223 0.018 0.000 3.016 32 L HA 0.126 4.466 4.340 -0.000 0.000 0.267 32 L C 1.127 178.015 176.870 0.029 0.000 1.182 32 L CA -0.319 54.533 54.840 0.021 0.000 0.997 32 L CB 0.304 42.376 42.059 0.023 0.000 1.354 32 L HN 0.031 nan 8.230 nan 0.000 0.569 33 D N 1.957 122.371 120.400 0.024 0.000 2.454 33 D HA -0.166 4.474 4.640 -0.000 0.000 0.229 33 D C 1.133 177.446 176.300 0.022 0.000 1.176 33 D CA 1.820 55.832 54.000 0.020 0.000 1.003 33 D CB 0.183 40.993 40.800 0.017 0.000 1.467 33 D HN 0.316 nan 8.370 nan 0.000 0.537 34 A N -0.934 121.898 122.820 0.019 0.000 2.298 34 A HA 0.330 4.650 4.320 -0.000 0.000 0.302 34 A C 1.035 178.628 177.584 0.015 0.000 1.177 34 A CA -0.032 52.008 52.037 0.006 0.000 0.912 34 A CB 0.538 19.535 19.000 -0.004 0.000 1.331 34 A HN 0.215 nan 8.150 nan 0.000 0.504 35 Q N 0.096 119.872 119.800 -0.041 0.000 2.226 35 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 35 Q C 1.610 177.640 176.000 0.049 0.000 0.975 35 Q CA 2.370 58.136 55.803 -0.061 0.000 0.866 35 Q CB -0.248 28.259 28.738 -0.386 0.000 0.915 35 Q HN 0.802 nan 8.270 nan 0.000 0.440 36 S N -1.480 114.260 115.700 0.067 0.000 2.597 36 S HA 0.521 4.991 4.470 -0.000 0.000 0.224 36 S C 0.513 175.180 174.600 0.112 0.000 0.955 36 S CA -0.121 58.185 58.200 0.177 0.000 0.933 36 S CB 0.195 63.524 63.200 0.215 0.000 0.788 36 S HN 0.371 nan 8.310 nan 0.000 0.488 37 A N 3.837 126.701 122.820 0.073 0.000 2.520 37 A HA 0.434 4.754 4.320 -0.000 0.000 0.245 37 A C -0.288 177.322 177.584 0.044 0.000 1.072 37 A CA -1.293 50.773 52.037 0.049 0.000 0.761 37 A CB 0.053 19.073 19.000 0.034 0.000 1.004 37 A HN 0.304 nan 8.150 nan 0.000 0.499 38 P HA -0.211 nan 4.420 nan 0.000 0.219 38 P C 0.628 177.938 177.300 0.016 0.000 1.158 38 P CA 1.520 64.638 63.100 0.031 0.000 0.895 38 P CB 0.078 31.794 31.700 0.026 0.000 0.792 39 L N -1.775 119.451 121.223 0.005 0.000 2.791 39 L HA 0.244 4.584 4.340 -0.000 0.000 0.239 39 L C 1.200 178.038 176.870 -0.055 0.000 1.203 39 L CA -0.191 54.642 54.840 -0.011 0.000 1.002 39 L CB -0.378 41.682 42.059 0.003 0.000 1.295 39 L HN -0.232 nan 8.230 nan 0.000 0.504 40 R N 1.447 121.902 120.500 -0.074 0.000 2.870 40 R HA 0.361 4.701 4.340 -0.000 0.000 0.254 40 R C -0.878 175.202 176.300 -0.367 0.000 1.392 40 R CA -0.221 55.768 56.100 -0.185 0.000 1.322 40 R CB -0.099 30.156 30.300 -0.075 0.000 1.205 40 R HN 0.082 nan 8.270 nan 0.000 0.597 41 V N 0.757 120.421 119.914 -0.417 0.000 2.628 41 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 41 V C -1.047 174.695 176.094 -0.586 0.000 1.045 41 V CA -1.115 60.949 62.300 -0.394 0.000 0.905 41 V CB 1.532 33.284 31.823 -0.119 0.000 0.997 41 V HN 0.413 nan 8.190 nan 0.000 0.436 42 Y N 2.269 122.517 120.300 -0.087 0.000 2.334 42 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 42 Y C 0.274 176.147 175.900 -0.045 0.000 0.960 42 Y CA -0.994 57.015 58.100 -0.152 0.000 1.164 42 Y CB 1.831 40.094 38.460 -0.329 0.000 1.155 42 Y HN 0.548 nan 8.280 nan 0.000 0.478 43 V N 4.525 124.507 119.914 0.114 0.000 2.555 43 V HA 0.043 4.162 4.120 -0.000 0.000 0.286 43 V C 0.577 176.718 176.094 0.079 0.000 1.044 43 V CA 0.139 62.487 62.300 0.080 0.000 1.026 43 V CB 1.161 33.026 31.823 0.068 0.000 0.981 43 V HN 0.851 nan 8.190 nan 0.000 0.480 44 E N 2.851 123.074 120.200 0.038 0.000 2.134 44 E HA 0.254 4.604 4.350 -0.000 0.000 0.194 44 E C 0.298 176.899 176.600 0.002 0.000 0.937 44 E CA 0.445 56.837 56.400 -0.014 0.000 0.874 44 E CB 0.644 30.334 29.700 -0.016 0.000 0.853 44 E HN 0.768 nan 8.360 nan 0.000 0.471 45 E N 0.062 120.282 120.200 0.033 0.000 2.356 45 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 45 E C -1.164 175.482 176.600 0.076 0.000 0.904 45 E CA -0.359 56.079 56.400 0.063 0.000 0.757 45 E CB 2.319 32.023 29.700 0.007 0.000 1.232 45 E HN -0.073 nan 8.360 nan 0.000 0.442 46 L N 2.800 124.112 121.223 0.148 0.000 2.325 46 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 46 L C -0.727 176.171 176.870 0.047 0.000 1.004 46 L CA -0.540 54.344 54.840 0.073 0.000 0.823 46 L CB 1.320 43.447 42.059 0.114 0.000 1.236 46 L HN 0.291 nan 8.230 nan 0.000 0.415 47 K N 5.164 125.559 120.400 -0.008 0.000 2.575 47 K HA 0.354 4.674 4.320 -0.000 0.000 0.236 47 K C -2.574 174.014 176.600 -0.021 0.000 0.976 47 K CA -1.570 54.712 56.287 -0.008 0.000 0.985 47 K CB 1.694 34.186 32.500 -0.013 0.000 1.198 47 K HN 0.236 nan 8.250 nan 0.000 0.464 48 P HA -0.014 nan 4.420 nan 0.000 0.282 48 P C -0.170 177.135 177.300 0.009 0.000 1.262 48 P CA -0.236 62.862 63.100 -0.003 0.000 0.773 48 P CB 0.943 32.654 31.700 0.019 0.000 0.879 49 T N 1.020 115.582 114.554 0.014 0.000 2.882 49 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 49 T C -1.233 173.481 174.700 0.023 0.000 1.014 49 T CA -1.697 60.412 62.100 0.016 0.000 1.049 49 T CB 0.133 69.011 68.868 0.016 0.000 1.001 49 T HN 0.252 nan 8.240 nan 0.000 0.525 50 P HA -0.081 nan 4.420 nan 0.000 0.219 50 P C 0.887 178.200 177.300 0.022 0.000 1.146 50 P CA 1.028 64.138 63.100 0.017 0.000 0.808 50 P CB 0.141 31.847 31.700 0.010 0.000 0.779 51 E N -0.770 119.445 120.200 0.025 0.000 2.268 51 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 51 E C 1.616 178.240 176.600 0.040 0.000 0.995 51 E CA 1.355 57.771 56.400 0.027 0.000 0.836 51 E CB -0.664 29.051 29.700 0.025 0.000 0.763 51 E HN 0.372 nan 8.360 nan 0.000 0.491 52 G N -0.040 108.795 108.800 0.058 0.000 2.205 52 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.180 52 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.180 52 G C -0.048 174.951 174.900 0.165 0.000 1.004 52 G CA -0.008 45.147 45.100 0.092 0.000 0.670 52 G HN 0.140 nan 8.290 nan 0.000 0.496 53 D N -0.497 119.981 120.400 0.129 0.000 2.398 53 D HA 0.634 5.274 4.640 -0.000 0.000 0.264 53 D C 0.041 176.392 176.300 0.085 0.000 1.263 53 D CA 0.064 54.159 54.000 0.158 0.000 1.037 53 D CB 1.101 41.952 40.800 0.085 0.000 1.101 53 D HN 0.290 nan 8.370 nan 0.000 0.551 54 L N 0.291 121.504 121.223 -0.016 0.000 2.541 54 L HA 0.216 4.556 4.340 -0.000 0.000 0.266 54 L C -1.056 175.736 176.870 -0.130 0.000 0.966 54 L CA -0.302 54.443 54.840 -0.158 0.000 0.871 54 L CB 1.495 43.266 42.059 -0.480 0.000 1.232 54 L HN 0.201 nan 8.230 nan 0.000 0.408 55 E N 5.733 125.881 120.200 -0.086 0.000 2.152 55 E HA 0.407 4.757 4.350 -0.000 0.000 0.285 55 E C -0.818 175.731 176.600 -0.086 0.000 1.043 55 E CA -0.170 56.189 56.400 -0.068 0.000 0.839 55 E CB 1.293 30.970 29.700 -0.039 0.000 1.069 55 E HN 0.485 nan 8.360 nan 0.000 0.399 56 I N 4.233 124.745 120.570 -0.096 0.000 2.354 56 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 56 I C -0.280 175.800 176.117 -0.061 0.000 0.989 56 I CA -0.489 60.749 61.300 -0.104 0.000 1.188 56 I CB 0.929 38.838 38.000 -0.151 0.000 1.342 56 I HN 0.320 nan 8.210 nan 0.000 0.457 57 L N 7.668 128.867 121.223 -0.041 0.000 2.280 57 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 57 L C -0.655 176.208 176.870 -0.011 0.000 1.023 57 L CA -0.689 54.137 54.840 -0.022 0.000 0.819 57 L CB 1.059 43.109 42.059 -0.015 0.000 1.212 57 L HN 0.448 nan 8.230 nan 0.000 0.420 58 L N 1.700 122.921 121.223 -0.003 0.000 2.341 58 L HA 0.640 4.980 4.340 -0.000 0.000 0.254 58 L C -1.228 175.669 176.870 0.045 0.000 1.040 58 L CA -0.867 53.987 54.840 0.022 0.000 0.837 58 L CB 1.810 43.874 42.059 0.007 0.000 1.425 58 L HN 0.561 nan 8.230 nan 0.000 0.414 59 Q N 0.821 120.682 119.800 0.100 0.000 2.337 59 Q HA 0.662 5.002 4.340 -0.000 0.000 0.266 59 Q C -1.192 174.940 176.000 0.220 0.000 1.023 59 Q CA -0.604 55.283 55.803 0.141 0.000 0.829 59 Q CB 3.212 32.042 28.738 0.154 0.000 1.306 59 Q HN 0.595 nan 8.270 nan 0.000 0.449 60 K N 1.585 122.091 120.400 0.177 0.000 2.498 60 K HA 0.262 4.582 4.320 -0.000 0.000 0.254 60 K C -1.702 175.035 176.600 0.228 0.000 0.933 60 K CA -0.680 55.724 56.287 0.195 0.000 0.806 60 K CB 1.736 34.288 32.500 0.087 0.000 1.301 60 K HN 0.653 nan 8.250 nan 0.000 0.432 61 W N 5.843 127.210 121.300 0.111 0.000 2.416 61 W HA 0.147 4.807 4.660 0.000 0.000 0.318 61 W C 0.002 176.552 176.519 0.052 0.000 1.150 61 W CA 0.145 57.539 57.345 0.081 0.000 1.392 61 W CB 0.980 30.500 29.460 0.099 0.000 1.311 61 W HN 0.878 nan 8.180 nan 0.000 0.436 62 E N 2.572 122.740 120.200 -0.053 0.000 2.118 62 E HA -0.098 4.252 4.350 -0.000 0.000 0.203 62 E C 1.481 178.064 176.600 -0.029 0.000 0.958 62 E CA 0.020 56.413 56.400 -0.012 0.000 0.957 62 E CB 0.210 29.881 29.700 -0.047 0.000 1.205 62 E HN 0.395 nan 8.360 nan 0.000 0.494 63 N N 1.008 119.626 118.700 -0.136 0.000 2.132 63 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 63 N C 0.364 175.822 175.510 -0.086 0.000 1.069 63 N CA 1.306 54.302 53.050 -0.090 0.000 0.887 63 N CB -0.205 38.214 38.487 -0.112 0.000 1.059 63 N HN 0.036 nan 8.380 nan 0.000 0.453 64 D N -0.154 120.111 120.400 -0.225 0.000 2.914 64 D HA 0.139 4.779 4.640 -0.000 0.000 0.349 64 D C -1.352 174.637 176.300 -0.519 0.000 1.540 64 D CA -0.101 53.836 54.000 -0.106 0.000 0.778 64 D CB 0.363 41.206 40.800 0.071 0.000 1.213 64 D HN 0.399 nan 8.370 nan 0.000 0.451 65 E N -1.502 118.066 120.200 -1.055 0.000 2.413 65 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 65 E C -1.067 174.827 176.600 -1.177 0.000 0.958 65 E CA -1.100 54.699 56.400 -1.002 0.000 0.779 65 E CB 1.154 30.585 29.700 -0.447 0.000 1.278 65 E HN -0.005 nan 8.360 nan 0.000 0.456 66 c N 2.596 120.745 118.600 -0.751 0.000 2.252 66 c HA 0.673 5.243 4.570 -0.000 0.000 0.342 66 c C 0.499 174.487 174.090 -0.171 0.000 1.110 66 c CA -0.064 56.087 56.329 -0.296 0.000 1.581 66 c CB -1.959 40.539 42.510 -0.020 0.000 2.087 66 c HN 0.617 nan 8.230 nan 0.000 0.500 67 A N 5.561 128.296 122.820 -0.141 0.000 2.316 67 A HA 0.499 4.819 4.320 -0.000 0.000 0.284 67 A C -0.198 177.373 177.584 -0.023 0.000 1.115 67 A CA -0.147 51.840 52.037 -0.084 0.000 0.812 67 A CB 0.427 19.376 19.000 -0.084 0.000 1.064 67 A HN 0.886 nan 8.150 nan 0.000 0.489 68 Q N 1.175 120.961 119.800 -0.023 0.000 2.347 68 Q HA 0.313 4.653 4.340 -0.000 0.000 0.262 68 Q C -0.828 175.166 176.000 -0.009 0.000 0.980 68 Q CA -0.237 55.562 55.803 -0.007 0.000 0.867 68 Q CB 1.411 30.141 28.738 -0.012 0.000 1.242 68 Q HN 0.676 nan 8.270 nan 0.000 0.453 69 K N 1.992 122.390 120.400 -0.002 0.000 2.166 69 K HA 0.469 4.789 4.320 -0.000 0.000 0.245 69 K C -0.685 175.907 176.600 -0.012 0.000 0.967 69 K CA -0.773 55.509 56.287 -0.007 0.000 0.863 69 K CB 1.797 34.295 32.500 -0.004 0.000 1.107 69 K HN 0.196 nan 8.250 nan 0.000 0.436 70 K N 2.843 123.234 120.400 -0.016 0.000 2.559 70 K HA 0.362 4.682 4.320 -0.000 0.000 0.249 70 K C -1.208 175.378 176.600 -0.023 0.000 0.958 70 K CA -0.290 55.985 56.287 -0.021 0.000 0.901 70 K CB 0.645 33.134 32.500 -0.019 0.000 1.124 70 K HN 0.491 nan 8.250 nan 0.000 0.437 71 I N 4.929 125.479 120.570 -0.033 0.000 2.525 71 I HA 0.420 4.590 4.170 -0.000 0.000 0.301 71 I C -0.156 175.934 176.117 -0.045 0.000 0.992 71 I CA -1.124 60.155 61.300 -0.035 0.000 1.162 71 I CB 1.729 39.705 38.000 -0.041 0.000 1.332 71 I HN 0.464 nan 8.210 nan 0.000 0.458 72 I N 4.055 124.605 120.570 -0.032 0.000 2.433 72 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 72 I C -0.168 175.936 176.117 -0.021 0.000 1.001 72 I CA -0.552 60.730 61.300 -0.030 0.000 1.119 72 I CB 1.912 39.907 38.000 -0.009 0.000 1.289 72 I HN 0.572 nan 8.210 nan 0.000 0.438 73 A N 5.833 128.631 122.820 -0.038 0.000 2.267 73 A HA 0.559 4.879 4.320 -0.000 0.000 0.315 73 A C -0.434 177.237 177.584 0.143 0.000 1.297 73 A CA -0.544 51.500 52.037 0.011 0.000 0.865 73 A CB 0.302 19.220 19.000 -0.136 0.000 1.165 73 A HN 0.749 nan 8.150 nan 0.000 0.513 74 E N 1.879 122.182 120.200 0.171 0.000 2.343 74 E HA 0.306 4.656 4.350 -0.000 0.000 0.269 74 E C 0.045 176.786 176.600 0.235 0.000 1.047 74 E CA -0.542 55.964 56.400 0.177 0.000 0.874 74 E CB 1.101 30.852 29.700 0.084 0.000 1.033 74 E HN 0.726 nan 8.360 nan 0.000 0.409 75 K N 0.433 120.921 120.400 0.146 0.000 2.180 75 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 75 K C 0.074 176.583 176.600 -0.151 0.000 1.014 75 K CA -0.559 55.644 56.287 -0.140 0.000 0.913 75 K CB 0.762 33.192 32.500 -0.117 0.000 1.008 75 K HN 0.575 nan 8.250 nan 0.000 0.490 76 T N -2.126 112.276 114.554 -0.255 0.000 2.645 76 T HA 0.292 4.642 4.350 -0.000 0.000 0.273 76 T C 0.753 175.366 174.700 -0.145 0.000 0.960 76 T CA -0.970 61.038 62.100 -0.153 0.000 1.051 76 T CB 0.932 69.719 68.868 -0.135 0.000 1.366 76 T HN 0.568 nan 8.240 nan 0.000 0.536 77 K N -0.518 119.822 120.400 -0.100 0.000 2.148 77 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 77 K C 0.126 176.672 176.600 -0.090 0.000 1.050 77 K CA 0.891 57.131 56.287 -0.078 0.000 0.942 77 K CB -0.413 32.057 32.500 -0.051 0.000 0.724 77 K HN 0.425 nan 8.250 nan 0.000 0.446 78 I N 2.584 123.088 120.570 -0.110 0.000 2.337 78 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 78 I C -1.547 174.467 176.117 -0.171 0.000 1.046 78 I CA -1.968 59.270 61.300 -0.104 0.000 1.324 78 I CB 1.268 39.221 38.000 -0.077 0.000 1.409 78 I HN -0.052 nan 8.210 nan 0.000 0.494 79 P HA -0.186 nan 4.420 nan 0.000 0.223 79 P C 0.841 178.063 177.300 -0.131 0.000 1.144 79 P CA 0.999 64.016 63.100 -0.138 0.000 0.783 79 P CB 0.310 31.988 31.700 -0.036 0.000 0.771 80 A N -0.972 121.799 122.820 -0.083 0.000 2.348 80 A HA 0.301 4.621 4.320 -0.000 0.000 0.224 80 A C 0.744 178.347 177.584 0.033 0.000 1.227 80 A CA 0.097 52.155 52.037 0.036 0.000 0.885 80 A CB 0.290 19.324 19.000 0.057 0.000 0.933 80 A HN 0.042 nan 8.150 nan 0.000 0.506 81 V N 0.532 120.342 119.914 -0.173 0.000 2.495 81 V HA 0.614 4.734 4.120 -0.000 0.000 0.298 81 V C -0.974 174.903 176.094 -0.360 0.000 1.031 81 V CA -0.458 61.777 62.300 -0.107 0.000 0.871 81 V CB 1.152 32.934 31.823 -0.068 0.000 0.988 81 V HN 0.324 nan 8.190 nan 0.000 0.432 82 F N 2.421 122.369 119.950 -0.003 0.000 2.611 82 F HA 0.669 5.195 4.527 -0.001 0.000 0.324 82 F C 0.141 175.936 175.800 -0.008 0.000 1.061 82 F CA -0.967 57.026 58.000 -0.012 0.000 0.954 82 F CB 2.109 41.090 39.000 -0.032 0.000 1.301 82 F HN 0.200 nan 8.300 nan 0.000 0.482 83 K N 1.702 122.210 120.400 0.179 0.000 2.324 83 K HA 0.680 5.000 4.320 -0.000 0.000 0.253 83 K C -1.302 175.348 176.600 0.083 0.000 0.932 83 K CA -0.501 55.845 56.287 0.097 0.000 0.799 83 K CB 2.200 34.733 32.500 0.053 0.000 1.154 83 K HN 0.478 nan 8.250 nan 0.000 0.425 84 I N 1.299 121.903 120.570 0.056 0.000 2.525 84 I HA 0.194 4.364 4.170 -0.000 0.000 0.301 84 I C -0.419 175.715 176.117 0.027 0.000 0.992 84 I CA -0.824 60.497 61.300 0.034 0.000 1.162 84 I CB 1.836 39.849 38.000 0.022 0.000 1.332 84 I HN 0.552 nan 8.210 nan 0.000 0.458 85 D N 3.784 124.196 120.400 0.020 0.000 2.198 85 D HA 0.763 5.403 4.640 -0.000 0.000 0.245 85 D C -0.605 175.703 176.300 0.013 0.000 1.079 85 D CA 0.232 54.242 54.000 0.016 0.000 0.854 85 D CB 1.319 42.127 40.800 0.014 0.000 1.148 85 D HN 0.789 nan 8.370 nan 0.000 0.456 86 A N 1.916 124.744 122.820 0.013 0.000 2.330 86 A HA 0.255 4.575 4.320 -0.000 0.000 0.294 86 A C 0.058 177.650 177.584 0.012 0.000 1.004 86 A CA -0.214 51.830 52.037 0.012 0.000 0.569 86 A CB -0.728 18.279 19.000 0.013 0.000 1.464 86 A HN 0.590 nan 8.150 nan 0.000 0.565 87 L N -0.541 120.689 121.223 0.011 0.000 2.465 87 L HA 0.223 4.562 4.340 -0.000 0.000 0.224 87 L C 0.216 177.094 176.870 0.012 0.000 1.145 87 L CA 1.048 55.895 54.840 0.011 0.000 0.834 87 L CB -0.898 41.167 42.059 0.010 0.000 0.944 87 L HN 0.452 nan 8.230 nan 0.000 0.451 88 N N 1.560 120.269 118.700 0.014 0.000 2.426 88 N HA 0.137 4.877 4.740 -0.000 0.000 0.257 88 N C -0.662 174.860 175.510 0.019 0.000 1.002 88 N CA -0.116 52.944 53.050 0.017 0.000 0.942 88 N CB 0.871 39.369 38.487 0.019 0.000 1.112 88 N HN 0.389 nan 8.380 nan 0.000 0.499 89 E N 1.510 121.721 120.200 0.019 0.000 1.972 89 E HA 0.092 4.442 4.350 -0.000 0.000 0.292 89 E C -0.470 176.146 176.600 0.026 0.000 1.193 89 E CA -0.312 56.100 56.400 0.020 0.000 1.228 89 E CB -0.061 29.649 29.700 0.017 0.000 1.167 89 E HN 0.366 nan 8.360 nan 0.000 0.479 90 N N 2.461 121.180 118.700 0.032 0.000 2.514 90 N HA 0.157 4.897 4.740 -0.000 0.000 0.277 90 N C -0.291 175.251 175.510 0.053 0.000 1.126 90 N CA 0.147 53.222 53.050 0.042 0.000 0.978 90 N CB 1.206 39.719 38.487 0.044 0.000 1.106 90 N HN 0.152 nan 8.380 nan 0.000 0.461 91 K N 1.066 121.503 120.400 0.063 0.000 2.345 91 K HA 0.465 4.785 4.320 -0.000 0.000 0.255 91 K C -0.980 175.686 176.600 0.110 0.000 0.934 91 K CA -0.705 55.629 56.287 0.078 0.000 0.801 91 K CB 2.110 34.645 32.500 0.059 0.000 1.137 91 K HN 0.166 nan 8.250 nan 0.000 0.424 92 V N 4.648 124.648 119.914 0.144 0.000 2.483 92 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 92 V C -0.815 175.406 176.094 0.211 0.000 1.035 92 V CA -0.872 61.533 62.300 0.176 0.000 0.896 92 V CB 1.345 33.220 31.823 0.087 0.000 0.986 92 V HN 0.530 nan 8.190 nan 0.000 0.447 93 L N 5.166 126.522 121.223 0.222 0.000 2.409 93 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 93 L C -0.405 176.590 176.870 0.210 0.000 0.980 93 L CA -0.402 54.551 54.840 0.188 0.000 0.826 93 L CB 1.985 44.120 42.059 0.126 0.000 1.268 93 L HN 0.323 nan 8.230 nan 0.000 0.407 94 V N 4.357 124.380 119.914 0.181 0.000 2.385 94 V HA 0.245 4.365 4.120 -0.000 0.000 0.269 94 V C 1.153 177.311 176.094 0.106 0.000 1.043 94 V CA -0.298 62.088 62.300 0.143 0.000 0.906 94 V CB 1.079 32.966 31.823 0.106 0.000 0.995 94 V HN 0.695 nan 8.190 nan 0.000 0.467 95 L N 2.043 123.329 121.223 0.106 0.000 2.168 95 L HA 0.351 4.691 4.340 -0.000 0.000 0.203 95 L C 0.583 177.496 176.870 0.071 0.000 1.078 95 L CA 0.863 55.754 54.840 0.084 0.000 0.780 95 L CB 0.028 42.143 42.059 0.092 0.000 0.939 95 L HN 0.614 nan 8.230 nan 0.000 0.451 96 D N -1.717 118.728 120.400 0.076 0.000 2.623 96 D HA 0.457 5.097 4.640 -0.000 0.000 0.241 96 D C -1.211 175.063 176.300 -0.043 0.000 1.241 96 D CA -0.086 53.953 54.000 0.064 0.000 0.788 96 D CB 2.410 43.324 40.800 0.189 0.000 1.413 96 D HN -0.126 nan 8.370 nan 0.000 0.429 97 T N 0.377 114.777 114.554 -0.257 0.000 3.128 97 T HA 0.326 4.676 4.350 -0.000 0.000 0.363 97 T C -1.359 172.901 174.700 -0.734 0.000 1.610 97 T CA -0.446 61.277 62.100 -0.628 0.000 1.126 97 T CB 0.867 69.405 68.868 -0.550 0.000 1.416 97 T HN 0.405 nan 8.240 nan 0.000 0.480 98 D N 2.110 122.035 120.400 -0.791 0.000 2.431 98 D HA 0.141 4.781 4.640 -0.000 0.000 0.213 98 D C 0.973 177.213 176.300 -0.100 0.000 1.130 98 D CA 0.005 53.783 54.000 -0.371 0.000 0.834 98 D CB -0.356 40.335 40.800 -0.181 0.000 0.985 98 D HN 0.775 nan 8.370 nan 0.000 0.504 99 Y N 0.819 121.097 120.300 -0.038 0.000 3.049 99 Y HA -0.448 4.101 4.550 -0.000 0.000 0.478 99 Y C 1.906 177.845 175.900 0.065 0.000 1.177 99 Y CA 2.193 60.349 58.100 0.093 0.000 2.663 99 Y CB -1.438 37.054 38.460 0.054 0.000 0.854 99 Y HN 0.321 nan 8.280 nan 0.000 0.525 100 K N 0.523 121.017 120.400 0.156 0.000 2.262 100 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 100 K C 1.365 177.993 176.600 0.046 0.000 1.049 100 K CA 1.353 57.677 56.287 0.063 0.000 0.979 100 K CB 0.163 32.704 32.500 0.067 0.000 0.773 100 K HN 0.346 nan 8.250 nan 0.000 0.474 101 K N -0.165 120.301 120.400 0.109 0.000 2.363 101 K HA 0.133 4.453 4.320 -0.000 0.000 0.215 101 K C 0.196 177.029 176.600 0.388 0.000 1.179 101 K CA 0.146 56.557 56.287 0.207 0.000 0.856 101 K CB 0.306 32.980 32.500 0.291 0.000 1.371 101 K HN 0.126 nan 8.250 nan 0.000 0.455 102 Y N -0.466 120.018 120.300 0.308 0.000 2.693 102 Y HA 0.781 5.331 4.550 0.000 0.000 0.331 102 Y C -1.130 174.868 175.900 0.162 0.000 1.092 102 Y CA -1.641 56.643 58.100 0.307 0.000 1.131 102 Y CB 1.230 39.770 38.460 0.132 0.000 1.318 102 Y HN -0.064 nan 8.280 nan 0.000 0.510 103 L N 1.854 123.083 121.223 0.011 0.000 2.641 103 L HA 0.539 4.879 4.340 -0.000 0.000 0.261 103 L C -2.230 174.635 176.870 -0.007 0.000 0.926 103 L CA -0.484 54.224 54.840 -0.220 0.000 0.917 103 L CB 1.740 43.364 42.059 -0.725 0.000 1.361 103 L HN 0.770 nan 8.230 nan 0.000 0.417 104 L N 5.275 126.556 121.223 0.097 0.000 2.322 104 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 104 L C -0.803 176.165 176.870 0.163 0.000 1.014 104 L CA -0.649 54.264 54.840 0.121 0.000 0.815 104 L CB 1.526 43.712 42.059 0.211 0.000 1.247 104 L HN 0.604 nan 8.230 nan 0.000 0.421 105 F N 0.903 120.857 119.950 0.005 0.000 2.645 105 F HA 0.834 5.361 4.527 0.000 0.000 0.310 105 F C -1.068 174.760 175.800 0.048 0.000 1.102 105 F CA -1.016 56.985 58.000 0.003 0.000 0.952 105 F CB 1.298 40.259 39.000 -0.065 0.000 1.326 105 F HN 0.380 nan 8.300 nan 0.000 0.456 106 c N 2.952 121.618 118.600 0.109 0.000 2.889 106 c HA 0.814 5.384 4.570 -0.000 0.000 0.307 106 c C -0.631 173.576 174.090 0.195 0.000 1.251 106 c CA -0.762 55.566 56.329 -0.002 0.000 1.593 106 c CB 1.986 44.504 42.510 0.013 0.000 2.104 106 c HN 1.019 nan 8.230 nan 0.000 0.476 107 M N 2.171 121.844 119.600 0.120 0.000 2.457 107 M HA 0.576 5.056 4.480 -0.000 0.000 0.300 107 M C -1.572 174.773 176.300 0.076 0.000 1.141 107 M CA 0.033 55.424 55.300 0.153 0.000 0.901 107 M CB 2.073 34.792 32.600 0.199 0.000 1.687 107 M HN 0.996 nan 8.290 nan 0.000 0.449 108 E N 1.795 122.036 120.200 0.068 0.000 2.388 108 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 108 E C -1.739 174.884 176.600 0.039 0.000 1.019 108 E CA -1.119 55.306 56.400 0.042 0.000 0.806 108 E CB 1.119 30.837 29.700 0.032 0.000 1.246 108 E HN 0.522 nan 8.360 nan 0.000 0.443 109 N N 0.402 119.119 118.700 0.029 0.000 2.518 109 N HA 0.156 4.896 4.740 -0.000 0.000 0.283 109 N C -0.158 175.365 175.510 0.021 0.000 1.119 109 N CA -0.328 52.737 53.050 0.025 0.000 0.983 109 N CB 1.569 40.068 38.487 0.021 0.000 1.139 109 N HN 0.492 nan 8.380 nan 0.000 0.465 110 S N 1.648 117.360 115.700 0.020 0.000 2.555 110 S HA 0.070 4.540 4.470 -0.000 0.000 0.230 110 S C 1.109 175.716 174.600 0.012 0.000 0.978 110 S CA 0.694 58.903 58.200 0.016 0.000 0.934 110 S CB 0.062 63.270 63.200 0.015 0.000 0.766 110 S HN 0.717 nan 8.310 nan 0.000 0.533 111 A N 1.751 124.578 122.820 0.012 0.000 1.997 111 A HA 0.206 4.526 4.320 -0.000 0.000 0.198 111 A C 0.832 178.422 177.584 0.010 0.000 1.449 111 A CA -0.145 51.897 52.037 0.010 0.000 0.908 111 A CB 0.273 19.278 19.000 0.009 0.000 0.984 111 A HN 0.491 nan 8.150 nan 0.000 0.487 112 E N 0.266 120.473 120.200 0.011 0.000 3.406 112 E HA 0.319 4.669 4.350 -0.000 0.000 0.210 112 E C -2.398 174.210 176.600 0.012 0.000 1.167 112 E CA -1.691 54.716 56.400 0.011 0.000 1.132 112 E CB 0.963 30.670 29.700 0.012 0.000 1.309 112 E HN 0.201 nan 8.360 nan 0.000 0.424 113 P HA -0.176 nan 4.420 nan 0.000 0.214 113 P C 1.020 178.324 177.300 0.007 0.000 1.162 113 P CA 1.042 64.148 63.100 0.011 0.000 0.879 113 P CB 0.239 31.944 31.700 0.008 0.000 0.786 114 E N -0.452 119.750 120.200 0.004 0.000 2.333 114 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 114 E C 1.325 177.929 176.600 0.007 0.000 1.007 114 E CA 0.843 57.243 56.400 -0.000 0.000 0.845 114 E CB -0.259 29.442 29.700 0.002 0.000 0.766 114 E HN 0.524 nan 8.360 nan 0.000 0.507 115 Q N -0.778 119.030 119.800 0.013 0.000 2.198 115 Q HA 0.159 4.499 4.340 -0.000 0.000 0.209 115 Q C 1.173 177.183 176.000 0.017 0.000 0.848 115 Q CA -0.064 55.751 55.803 0.019 0.000 0.974 115 Q CB 1.039 29.789 28.738 0.020 0.000 1.115 115 Q HN -0.080 nan 8.270 nan 0.000 0.494 116 S N -0.265 115.443 115.700 0.013 0.000 2.649 116 S HA 0.154 4.624 4.470 -0.000 0.000 0.246 116 S C 0.049 174.656 174.600 0.012 0.000 1.057 116 S CA -0.370 57.840 58.200 0.016 0.000 1.051 116 S CB 0.429 63.641 63.200 0.020 0.000 1.018 116 S HN 0.264 nan 8.310 nan 0.000 0.569 117 L N 3.424 124.648 121.223 0.002 0.000 2.562 117 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 117 L C -1.049 175.809 176.870 -0.019 0.000 1.167 117 L CA 0.773 55.607 54.840 -0.010 0.000 0.917 117 L CB 0.550 42.592 42.059 -0.028 0.000 1.187 117 L HN 0.080 nan 8.230 nan 0.000 0.482 118 V N 4.993 124.895 119.914 -0.020 0.000 2.623 118 V HA 0.448 4.567 4.120 -0.000 0.000 0.304 118 V C -0.546 175.487 176.094 -0.102 0.000 1.054 118 V CA -0.657 61.620 62.300 -0.038 0.000 0.882 118 V CB 1.734 33.548 31.823 -0.015 0.000 1.002 118 V HN 0.882 nan 8.190 nan 0.000 0.424 119 c N 4.042 122.572 118.600 -0.117 0.000 2.779 119 c HA 0.813 5.383 4.570 -0.000 0.000 0.314 119 c C -0.272 173.698 174.090 -0.200 0.000 1.231 119 c CA -0.755 55.450 56.329 -0.207 0.000 1.652 119 c CB 1.915 44.415 42.510 -0.017 0.000 2.198 119 c HN 0.900 nan 8.230 nan 0.000 0.483 120 Q N -0.177 119.291 119.800 -0.554 0.000 2.456 120 Q HA 0.512 4.852 4.340 -0.000 0.000 0.284 120 Q C -1.463 174.129 176.000 -0.679 0.000 1.061 120 Q CA -0.439 55.035 55.803 -0.549 0.000 0.799 120 Q CB 2.419 30.858 28.738 -0.499 0.000 1.445 120 Q HN 0.824 nan 8.270 nan 0.000 0.411 121 C N 3.027 121.839 119.300 -0.812 0.000 2.293 121 C HA 0.622 5.082 4.460 -0.000 0.000 0.323 121 C C -0.856 174.026 174.990 -0.180 0.000 1.240 121 C CA -0.360 58.271 59.018 -0.646 0.000 1.497 121 C CB -0.931 26.243 27.740 -0.945 0.000 2.171 121 C HN 0.637 nan 8.230 nan 0.000 0.465 122 L N 7.145 128.348 121.223 -0.033 0.000 2.309 122 L HA 0.796 5.136 4.340 -0.000 0.000 0.282 122 L C 0.046 177.117 176.870 0.336 0.000 1.036 122 L CA -0.468 54.444 54.840 0.120 0.000 0.806 122 L CB 1.574 43.564 42.059 -0.115 0.000 1.220 122 L HN 0.599 nan 8.230 nan 0.000 0.429 123 V N -0.155 120.069 119.914 0.517 0.000 2.914 123 V HA 0.552 4.672 4.120 -0.000 0.000 0.314 123 V C 0.678 177.111 176.094 0.565 0.000 1.084 123 V CA -0.969 61.651 62.300 0.534 0.000 0.963 123 V CB 2.271 34.265 31.823 0.285 0.000 1.025 123 V HN 0.657 nan 8.190 nan 0.000 0.432 124 R N 1.018 121.686 120.500 0.279 0.000 2.090 124 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 124 R C 1.052 177.443 176.300 0.151 0.000 1.110 124 R CA 1.514 57.619 56.100 0.009 0.000 0.973 124 R CB -0.394 29.791 30.300 -0.191 0.000 0.869 124 R HN 1.004 nan 8.270 nan 0.000 0.440 125 T N -0.945 113.634 114.554 0.042 0.000 2.940 125 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 125 T C -2.524 171.881 174.700 -0.493 0.000 1.033 125 T CA -2.087 59.932 62.100 -0.135 0.000 1.033 125 T CB 2.783 71.603 68.868 -0.081 0.000 1.079 125 T HN -0.078 nan 8.240 nan 0.000 0.496 126 P HA 0.317 nan 4.420 nan 0.000 0.225 126 P C -0.645 176.465 177.300 -0.316 0.000 1.768 126 P CA -0.068 62.580 63.100 -0.754 0.000 0.943 126 P CB -0.268 31.039 31.700 -0.655 0.000 1.936 127 E N -0.547 119.527 120.200 -0.210 0.000 2.336 127 E HA 0.370 4.720 4.350 -0.000 0.000 0.267 127 E C -0.670 175.900 176.600 -0.050 0.000 0.906 127 E CA -1.312 55.028 56.400 -0.100 0.000 0.781 127 E CB 2.434 32.094 29.700 -0.066 0.000 1.261 127 E HN -0.163 nan 8.360 nan 0.000 0.436 128 V N 2.350 122.250 119.914 -0.023 0.000 2.356 128 V HA 0.032 4.152 4.120 -0.000 0.000 0.258 128 V C -0.246 175.852 176.094 0.007 0.000 1.065 128 V CA -0.139 62.163 62.300 0.002 0.000 0.935 128 V CB 0.396 32.221 31.823 0.005 0.000 1.061 128 V HN 0.556 nan 8.190 nan 0.000 0.484 129 D N 4.021 124.432 120.400 0.018 0.000 2.365 129 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 129 D C 0.843 177.146 176.300 0.005 0.000 1.190 129 D CA -0.176 53.837 54.000 0.021 0.000 0.867 129 D CB 1.266 42.096 40.800 0.049 0.000 1.050 129 D HN 0.479 nan 8.370 nan 0.000 0.491 130 D N 2.692 123.092 120.400 -0.000 0.000 2.144 130 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 130 D C 1.451 177.735 176.300 -0.027 0.000 0.978 130 D CA 0.695 54.691 54.000 -0.007 0.000 0.833 130 D CB 0.321 41.118 40.800 -0.004 0.000 0.961 130 D HN 0.656 nan 8.370 nan 0.000 0.470 131 E N 0.800 120.977 120.200 -0.037 0.000 2.085 131 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 131 E C 1.982 178.479 176.600 -0.172 0.000 0.994 131 E CA 1.055 57.410 56.400 -0.075 0.000 0.801 131 E CB 0.066 29.736 29.700 -0.049 0.000 0.743 131 E HN 0.134 nan 8.360 nan 0.000 0.453 132 A N 0.970 123.669 122.820 -0.201 0.000 1.930 132 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 132 A C 2.217 179.715 177.584 -0.143 0.000 1.175 132 A CA 0.909 52.742 52.037 -0.339 0.000 0.627 132 A CB -0.524 18.377 19.000 -0.165 0.000 0.815 132 A HN 0.294 nan 8.150 nan 0.000 0.443 133 L N -1.120 120.080 121.223 -0.038 0.000 2.217 133 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 133 L C 2.555 179.466 176.870 0.069 0.000 1.107 133 L CA 1.439 56.317 54.840 0.063 0.000 0.783 133 L CB -0.301 41.790 42.059 0.053 0.000 0.919 133 L HN 0.451 nan 8.230 nan 0.000 0.442 134 E N 0.700 120.898 120.200 -0.003 0.000 2.047 134 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 134 E C 2.125 178.712 176.600 -0.021 0.000 0.987 134 E CA 1.308 57.699 56.400 -0.016 0.000 0.799 134 E CB 0.124 29.804 29.700 -0.034 0.000 0.752 134 E HN 0.199 nan 8.360 nan 0.000 0.449 135 K N -0.590 119.776 120.400 -0.057 0.000 2.103 135 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 135 K C 2.011 178.632 176.600 0.035 0.000 1.048 135 K CA 1.256 57.510 56.287 -0.056 0.000 0.930 135 K CB -0.314 32.075 32.500 -0.185 0.000 0.716 135 K HN 0.144 nan 8.250 nan 0.000 0.444 136 F N 2.612 122.497 119.950 -0.108 0.000 2.134 136 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 136 F C 1.595 177.357 175.800 -0.064 0.000 1.097 136 F CA 1.522 59.478 58.000 -0.073 0.000 1.264 136 F CB -0.194 38.769 39.000 -0.063 0.000 1.001 136 F HN 0.009 nan 8.300 nan 0.000 0.479 137 D N 0.187 120.523 120.400 -0.107 0.000 2.178 137 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 137 D C 2.209 178.408 176.300 -0.169 0.000 0.974 137 D CA 1.038 54.914 54.000 -0.206 0.000 0.841 137 D CB -0.214 40.530 40.800 -0.094 0.000 0.953 137 D HN 0.334 nan 8.370 nan 0.000 0.478 138 K N 0.626 120.966 120.400 -0.100 0.000 2.026 138 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 138 K C 2.040 178.586 176.600 -0.090 0.000 1.048 138 K CA 1.217 57.459 56.287 -0.076 0.000 0.929 138 K CB -0.050 32.424 32.500 -0.043 0.000 0.713 138 K HN 0.003 nan 8.250 nan 0.000 0.439 139 A N 0.399 123.161 122.820 -0.096 0.000 2.119 139 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 139 A C 1.806 179.295 177.584 -0.159 0.000 1.153 139 A CA 1.011 52.994 52.037 -0.090 0.000 0.692 139 A CB -0.114 18.867 19.000 -0.033 0.000 0.799 139 A HN 0.103 nan 8.150 nan 0.000 0.458 140 L N -0.103 120.964 121.223 -0.259 0.000 2.375 140 L HA 0.010 4.350 4.340 -0.000 0.000 0.215 140 L C 2.378 179.124 176.870 -0.208 0.000 1.108 140 L CA 1.767 56.424 54.840 -0.305 0.000 0.830 140 L CB -0.317 41.438 42.059 -0.505 0.000 0.959 140 L HN 0.599 nan 8.230 nan 0.000 0.457 141 K N -0.547 119.756 120.400 -0.162 0.000 2.211 141 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 141 K C 1.683 178.223 176.600 -0.100 0.000 1.047 141 K CA 1.537 57.752 56.287 -0.120 0.000 0.935 141 K CB -0.419 32.026 32.500 -0.091 0.000 0.728 141 K HN 0.154 nan 8.250 nan 0.000 0.452 142 A N 1.175 123.939 122.820 -0.093 0.000 2.218 142 A HA 0.236 4.556 4.320 -0.000 0.000 0.209 142 A C 0.745 178.280 177.584 -0.083 0.000 1.168 142 A CA -0.067 51.926 52.037 -0.074 0.000 0.804 142 A CB -0.158 18.808 19.000 -0.058 0.000 0.834 142 A HN 0.203 nan 8.150 nan 0.000 0.482 143 L N 0.303 121.460 121.223 -0.110 0.000 2.344 143 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 143 L C -2.029 174.748 176.870 -0.155 0.000 1.035 143 L CA -2.170 52.599 54.840 -0.119 0.000 0.807 143 L CB 1.250 43.233 42.059 -0.126 0.000 1.237 143 L HN -0.004 nan 8.230 nan 0.000 0.442 144 P HA 0.120 nan 4.420 nan 0.000 0.230 144 P C -0.868 176.182 177.300 -0.416 0.000 1.791 144 P CA -0.178 62.766 63.100 -0.260 0.000 1.020 144 P CB 0.174 31.770 31.700 -0.173 0.000 1.977 145 M N 1.731 121.107 119.600 -0.373 0.000 2.216 145 M HA 0.200 4.680 4.480 -0.000 0.000 0.356 145 M C 1.055 177.112 176.300 -0.406 0.000 1.205 145 M CA -0.166 54.937 55.300 -0.329 0.000 1.122 145 M CB 0.211 32.684 32.600 -0.212 0.000 1.571 145 M HN 0.228 nan 8.290 nan 0.000 0.464 146 H N 1.799 120.844 119.070 -0.042 0.000 3.058 146 H HA 0.500 5.056 4.556 -0.000 0.000 0.266 146 H C -0.481 174.828 175.328 -0.031 0.000 1.135 146 H CA 0.105 56.132 56.048 -0.034 0.000 1.174 146 H CB 1.507 31.253 29.762 -0.026 0.000 1.581 146 H HN 0.584 nan 8.280 nan 0.000 0.553 147 I N 0.497 121.099 120.570 0.053 0.000 2.722 147 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 147 I C -1.403 174.714 176.117 -0.001 0.000 1.267 147 I CA -0.783 60.532 61.300 0.025 0.000 1.036 147 I CB 2.455 40.472 38.000 0.029 0.000 1.281 147 I HN -0.107 nan 8.210 nan 0.000 0.423 148 R N 8.016 128.511 120.500 -0.009 0.000 2.510 148 R HA 0.610 4.950 4.340 -0.000 0.000 0.294 148 R C -2.258 174.022 176.300 -0.033 0.000 1.056 148 R CA -0.564 55.533 56.100 -0.004 0.000 0.918 148 R CB 1.498 31.790 30.300 -0.013 0.000 1.187 148 R HN 0.662 nan 8.270 nan 0.000 0.437 149 L N 1.815 123.005 121.223 -0.054 0.000 2.330 149 L HA 0.606 4.946 4.340 -0.000 0.000 0.271 149 L C -0.071 176.634 176.870 -0.276 0.000 1.013 149 L CA -0.810 53.905 54.840 -0.209 0.000 0.816 149 L CB 2.099 43.996 42.059 -0.271 0.000 1.287 149 L HN 0.542 nan 8.230 nan 0.000 0.435 150 S N 0.871 116.305 115.700 -0.444 0.000 2.540 150 S HA 0.771 5.241 4.470 -0.000 0.000 0.275 150 S C -1.244 173.066 174.600 -0.483 0.000 1.123 150 S CA -0.446 57.573 58.200 -0.303 0.000 0.907 150 S CB 0.944 64.085 63.200 -0.098 0.000 1.081 150 S HN 0.314 nan 8.310 nan 0.000 0.476 151 F N 2.766 122.777 119.950 0.102 0.000 2.556 151 F HA 0.528 5.055 4.527 -0.000 0.000 0.327 151 F C 0.521 176.335 175.800 0.023 0.000 1.059 151 F CA -0.983 57.070 58.000 0.088 0.000 0.953 151 F CB 1.441 40.543 39.000 0.170 0.000 1.227 151 F HN 0.673 nan 8.300 nan 0.000 0.478 152 N N 0.603 119.410 118.700 0.179 0.000 2.482 152 N HA 0.473 5.213 4.740 -0.000 0.000 0.279 152 N C -2.565 172.956 175.510 0.018 0.000 1.182 152 N CA -2.078 51.014 53.050 0.069 0.000 0.969 152 N CB 0.562 39.074 38.487 0.041 0.000 1.201 152 N HN 0.095 nan 8.380 nan 0.000 0.523 153 P HA -0.194 nan 4.420 nan 0.000 0.217 153 P C 0.830 178.086 177.300 -0.073 0.000 1.158 153 P CA 2.084 65.142 63.100 -0.071 0.000 0.887 153 P CB -0.046 31.617 31.700 -0.061 0.000 0.792 154 T N -0.781 113.748 114.554 -0.042 0.000 2.720 154 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 154 T C 1.821 176.488 174.700 -0.056 0.000 1.037 154 T CA 1.399 63.477 62.100 -0.036 0.000 1.144 154 T CB -0.716 68.144 68.868 -0.014 0.000 0.864 154 T HN 0.335 nan 8.240 nan 0.000 0.444 155 Q N 0.296 120.061 119.800 -0.059 0.000 2.167 155 Q HA 0.103 4.443 4.340 -0.000 0.000 0.202 155 Q C 2.342 178.117 176.000 -0.375 0.000 0.970 155 Q CA 0.818 56.548 55.803 -0.121 0.000 0.855 155 Q CB -0.343 28.402 28.738 0.012 0.000 0.911 155 Q HN 0.473 nan 8.270 nan 0.000 0.438 156 L N 0.691 121.704 121.223 -0.350 0.000 2.191 156 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 156 L C 1.838 178.660 176.870 -0.080 0.000 1.103 156 L CA 0.731 55.341 54.840 -0.384 0.000 0.769 156 L CB -0.165 41.779 42.059 -0.191 0.000 0.908 156 L HN 0.179 nan 8.230 nan 0.000 0.438 157 E N -0.237 119.931 120.200 -0.052 0.000 2.489 157 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 157 E C 0.239 176.841 176.600 0.003 0.000 1.057 157 E CA 0.259 56.682 56.400 0.039 0.000 0.866 157 E CB 0.325 30.037 29.700 0.019 0.000 0.916 157 E HN 0.438 nan 8.360 nan 0.000 0.500 158 E N 1.053 121.223 120.200 -0.049 0.000 2.222 158 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 158 E C 0.167 176.761 176.600 -0.011 0.000 0.982 158 E CA -0.568 55.817 56.400 -0.025 0.000 0.842 158 E CB 1.127 30.809 29.700 -0.030 0.000 1.144 158 E HN -0.010 nan 8.360 nan 0.000 0.397 159 Q N 0.172 119.979 119.800 0.011 0.000 2.274 159 Q HA 0.019 4.359 4.340 -0.000 0.000 0.280 159 Q C 0.247 176.245 176.000 -0.003 0.000 1.047 159 Q CA 0.220 56.034 55.803 0.018 0.000 0.907 159 Q CB 0.360 29.122 28.738 0.041 0.000 1.171 159 Q HN 0.691 nan 8.270 nan 0.000 0.381 160 c N 2.807 121.332 118.600 -0.126 0.000 4.265 160 c HA -0.187 4.383 4.570 -0.000 0.000 0.287 160 c C 0.116 173.779 174.090 -0.712 0.000 1.451 160 c CA 0.612 56.660 56.329 -0.468 0.000 1.966 160 c CB -2.654 39.924 42.510 0.113 0.000 1.302 160 c HN 1.041 nan 8.230 nan 0.000 0.794 161 H N -2.397 116.285 119.070 -0.646 0.000 2.748 161 H HA -0.118 4.438 4.556 -0.000 0.000 0.322 161 H C 0.533 175.723 175.328 -0.229 0.000 1.208 161 H CA 1.582 57.340 56.048 -0.482 0.000 1.151 161 H CB -1.736 27.527 29.762 -0.831 0.000 1.505 161 H HN 0.897 nan 8.280 nan 0.000 0.429 162 I N 0.000 120.545 120.570 -0.041 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 162 I CB 0.000 38.000 38.000 0.000 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494