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 1lza_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.009 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.389 32.500 -0.186 0.000 1.064 2 V N 4.964 124.864 119.914 -0.023 0.000 2.333 2 V HA 0.407 4.520 4.120 -0.012 0.000 0.274 2 V C -0.324 175.787 176.094 0.027 0.000 1.028 2 V CA -0.529 61.820 62.300 0.082 0.000 0.851 2 V CB 0.206 32.080 31.823 0.085 0.000 1.000 2 V HN 0.541 nan 8.190 nan 0.000 0.456 3 F N 2.601 122.577 119.950 0.043 0.000 2.410 3 F HA 0.581 5.110 4.527 0.003 0.000 0.334 3 F C 1.281 177.021 175.800 -0.100 0.000 1.134 3 F CA 0.454 58.414 58.000 -0.065 0.000 1.227 3 F CB 0.889 39.783 39.000 -0.175 0.000 1.194 3 F HN 0.534 nan 8.300 nan 0.000 0.571 4 G N 1.614 110.443 108.800 0.048 0.000 2.476 4 G HA2 0.251 4.204 3.960 -0.012 0.000 0.286 4 G HA3 0.251 4.204 3.960 -0.012 0.000 0.286 4 G C 0.706 175.477 174.900 -0.216 0.000 1.177 4 G CA -0.606 44.489 45.100 -0.008 0.000 0.870 4 G HN 0.763 nan 8.290 nan 0.000 0.528 5 R N 0.017 120.390 120.500 -0.210 0.000 2.097 5 R HA -0.150 4.182 4.340 -0.012 0.000 0.236 5 R C 2.363 178.557 176.300 -0.176 0.000 1.135 5 R CA 2.332 58.252 56.100 -0.300 0.000 0.934 5 R CB -0.680 29.685 30.300 0.108 0.000 0.846 5 R HN 0.544 nan 8.270 nan 0.000 0.431 6 c N 0.474 119.045 118.600 -0.048 0.000 2.435 6 c HA -0.024 4.539 4.570 -0.012 0.000 0.279 6 c C 2.538 176.616 174.090 -0.020 0.000 1.321 6 c CA 0.716 57.035 56.329 -0.017 0.000 1.752 6 c CB -0.799 41.717 42.510 0.009 0.000 1.959 6 c HN 0.655 nan 8.230 nan 0.000 0.500 7 E N 0.662 120.861 120.200 -0.002 0.000 2.077 7 E HA -0.231 4.111 4.350 -0.012 0.000 0.193 7 E C 2.051 178.712 176.600 0.100 0.000 0.989 7 E CA 1.065 57.511 56.400 0.076 0.000 0.800 7 E CB -0.153 29.624 29.700 0.127 0.000 0.746 7 E HN 0.542 nan 8.360 nan 0.000 0.452 8 L N 0.801 122.007 121.223 -0.028 0.000 2.056 8 L HA -0.034 4.298 4.340 -0.012 0.000 0.207 8 L C 2.297 179.024 176.870 -0.238 0.000 1.078 8 L CA 2.085 56.726 54.840 -0.332 0.000 0.749 8 L CB -0.702 40.983 42.059 -0.624 0.000 0.901 8 L HN 0.151 nan 8.230 nan 0.000 0.433 9 A N -0.115 122.613 122.820 -0.153 0.000 1.892 9 A HA -0.225 4.088 4.320 -0.012 0.000 0.218 9 A C 2.472 180.028 177.584 -0.047 0.000 1.188 9 A CA 2.305 54.302 52.037 -0.067 0.000 0.631 9 A CB -1.358 17.639 19.000 -0.007 0.000 0.822 9 A HN 0.614 nan 8.150 nan 0.000 0.447 10 A N -0.471 122.333 122.820 -0.027 0.000 1.902 10 A HA 0.180 4.493 4.320 -0.012 0.000 0.217 10 A C 2.503 180.082 177.584 -0.008 0.000 1.181 10 A CA 2.123 54.155 52.037 -0.008 0.000 0.623 10 A CB -0.974 18.033 19.000 0.011 0.000 0.818 10 A HN 1.112 nan 8.150 nan 0.000 0.443 11 A N -0.721 122.093 122.820 -0.009 0.000 1.930 11 A HA -0.065 4.248 4.320 -0.012 0.000 0.217 11 A C 2.247 179.847 177.584 0.026 0.000 1.175 11 A CA 1.697 53.753 52.037 0.032 0.000 0.627 11 A CB -0.495 18.510 19.000 0.008 0.000 0.815 11 A HN 0.521 nan 8.150 nan 0.000 0.443 12 M N -0.927 118.610 119.600 -0.106 0.000 2.132 12 M HA -0.139 4.334 4.480 -0.012 0.000 0.263 12 M C 2.281 178.515 176.300 -0.110 0.000 1.065 12 M CA 1.864 57.069 55.300 -0.160 0.000 1.122 12 M CB -0.259 32.214 32.600 -0.211 0.000 1.365 12 M HN 0.445 nan 8.290 nan 0.000 0.411 13 K N 0.486 120.845 120.400 -0.067 0.000 2.032 13 K HA -0.226 4.086 4.320 -0.012 0.000 0.209 13 K C 2.096 178.663 176.600 -0.055 0.000 1.048 13 K CA 1.596 57.855 56.287 -0.047 0.000 0.927 13 K CB -0.122 32.366 32.500 -0.021 0.000 0.712 13 K HN 0.167 nan 8.250 nan 0.000 0.441 14 R N -0.328 120.137 120.500 -0.058 0.000 2.120 14 R HA -0.145 4.188 4.340 -0.012 0.000 0.234 14 R C 1.131 177.297 176.300 -0.223 0.000 1.123 14 R CA 1.767 57.792 56.100 -0.126 0.000 0.975 14 R CB -0.146 30.070 30.300 -0.140 0.000 0.866 14 R HN 0.361 nan 8.270 nan 0.000 0.446 15 H N -1.387 117.606 119.070 -0.130 0.000 2.533 15 H HA 0.234 4.782 4.556 -0.014 0.000 0.271 15 H C 0.633 175.845 175.328 -0.193 0.000 1.000 15 H CA 0.688 56.638 56.048 -0.163 0.000 1.149 15 H CB 0.876 30.518 29.762 -0.200 0.000 1.375 15 H HN 0.529 nan 8.280 nan 0.000 0.582 16 G N 0.613 109.363 108.800 -0.083 0.000 2.182 16 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.248 16 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.248 16 G C 0.826 175.650 174.900 -0.126 0.000 1.042 16 G CA 0.423 45.479 45.100 -0.073 0.000 0.775 16 G HN 0.455 nan 8.290 nan 0.000 0.501 17 L N -0.514 120.559 121.223 -0.249 0.000 2.307 17 L HA 0.154 4.487 4.340 -0.012 0.000 0.211 17 L C 1.351 178.120 176.870 -0.168 0.000 1.099 17 L CA 0.244 54.798 54.840 -0.477 0.000 0.816 17 L CB -0.027 41.462 42.059 -0.950 0.000 0.952 17 L HN 0.278 nan 8.230 nan 0.000 0.455 18 D N 1.414 121.801 120.400 -0.022 0.000 2.451 18 D HA -0.092 4.541 4.640 -0.012 0.000 0.254 18 D C 0.518 176.914 176.300 0.160 0.000 1.204 18 D CA 0.586 54.652 54.000 0.110 0.000 0.896 18 D CB 0.167 41.013 40.800 0.077 0.000 1.136 18 D HN 0.082 nan 8.370 nan 0.000 0.499 19 N N 2.208 121.056 118.700 0.245 0.000 2.800 19 N HA -0.306 4.427 4.740 -0.012 0.000 0.250 19 N C -0.649 174.999 175.510 0.229 0.000 1.078 19 N CA 0.369 53.541 53.050 0.204 0.000 0.804 19 N CB -1.955 36.596 38.487 0.105 0.000 1.135 19 N HN 0.553 nan 8.380 nan 0.000 0.565 20 Y N 2.624 123.052 120.300 0.213 0.000 2.569 20 Y HA 0.055 4.598 4.550 -0.011 0.000 0.332 20 Y C 1.264 177.358 175.900 0.323 0.000 1.120 20 Y CA 0.428 58.632 58.100 0.172 0.000 1.416 20 Y CB 0.447 38.915 38.460 0.013 0.000 1.210 20 Y HN 0.043 nan 8.280 nan 0.000 0.528 21 R N 3.887 124.230 120.500 -0.262 0.000 3.641 21 R HA -0.209 4.123 4.340 -0.012 0.000 0.286 21 R C 0.960 177.281 176.300 0.036 0.000 1.153 21 R CA 0.975 57.040 56.100 -0.058 0.000 0.775 21 R CB -2.270 28.105 30.300 0.125 0.000 1.215 21 R HN 1.440 nan 8.270 nan 0.000 0.474 22 G N -1.362 107.430 108.800 -0.012 0.000 2.148 22 G HA2 -0.371 3.582 3.960 -0.012 0.000 0.254 22 G HA3 -0.371 3.582 3.960 -0.012 0.000 0.254 22 G C -0.252 174.533 174.900 -0.191 0.000 0.981 22 G CA 0.539 45.566 45.100 -0.120 0.000 0.670 22 G HN 0.396 nan 8.290 nan 0.000 0.528 23 Y N 2.152 122.533 120.300 0.135 0.000 2.385 23 Y HA 0.530 5.073 4.550 -0.012 0.000 0.341 23 Y C 1.194 177.238 175.900 0.240 0.000 0.965 23 Y CA -0.286 57.876 58.100 0.103 0.000 1.180 23 Y CB 1.192 39.586 38.460 -0.110 0.000 1.139 23 Y HN 0.382 nan 8.280 nan 0.000 0.502 24 S N 2.399 118.255 115.700 0.259 0.000 2.576 24 S HA -0.031 4.432 4.470 -0.012 0.000 0.272 24 S C 1.192 176.000 174.600 0.348 0.000 1.352 24 S CA -0.702 57.648 58.200 0.251 0.000 1.021 24 S CB 0.742 64.045 63.200 0.172 0.000 0.887 24 S HN 0.770 nan 8.310 nan 0.000 0.542 25 L N 2.939 124.345 121.223 0.305 0.000 2.043 25 L HA 0.047 4.380 4.340 -0.012 0.000 0.212 25 L C 2.489 179.528 176.870 0.282 0.000 1.075 25 L CA 2.524 57.552 54.840 0.314 0.000 0.752 25 L CB -1.525 40.639 42.059 0.176 0.000 0.891 25 L HN 1.016 nan 8.230 nan 0.000 0.432 26 G N -0.907 108.038 108.800 0.242 0.000 2.442 26 G HA2 -0.326 3.627 3.960 -0.012 0.000 0.219 26 G HA3 -0.326 3.627 3.960 -0.012 0.000 0.219 26 G C 1.486 176.514 174.900 0.212 0.000 1.141 26 G CA 0.918 46.182 45.100 0.273 0.000 0.763 26 G HN 0.505 nan 8.290 nan 0.000 0.554 27 N N 0.186 118.985 118.700 0.165 0.000 2.120 27 N HA -0.121 4.612 4.740 -0.012 0.000 0.188 27 N C 2.011 177.398 175.510 -0.206 0.000 1.024 27 N CA 1.320 54.404 53.050 0.057 0.000 0.852 27 N CB -0.295 38.188 38.487 -0.007 0.000 1.003 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.251 122.493 121.300 -0.098 0.000 2.381 28 W HA -0.045 4.608 4.660 -0.012 0.000 0.301 28 W C 2.379 178.760 176.519 -0.230 0.000 1.205 28 W CA 0.132 57.327 57.345 -0.251 0.000 1.285 28 W CB -0.733 28.589 29.460 -0.230 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.469 119.483 119.914 0.064 0.000 2.358 29 V HA -0.326 3.786 4.120 -0.012 0.000 0.246 29 V C 2.191 178.118 176.094 -0.278 0.000 1.047 29 V CA 1.708 64.006 62.300 -0.004 0.000 1.035 29 V CB -1.246 30.637 31.823 0.100 0.000 0.658 29 V HN 0.424 nan 8.190 nan 0.000 0.452 30 c N 0.507 118.782 118.600 -0.542 0.000 2.413 30 c HA -0.137 4.426 4.570 -0.012 0.000 0.276 30 c C 3.091 176.858 174.090 -0.538 0.000 1.248 30 c CA 1.011 56.709 56.329 -1.052 0.000 1.742 30 c CB -1.198 40.928 42.510 -0.640 0.000 2.017 30 c HN 0.583 nan 8.230 nan 0.000 0.481 31 A N 0.252 122.922 122.820 -0.249 0.000 1.902 31 A HA 0.114 4.426 4.320 -0.012 0.000 0.217 31 A C 2.476 179.914 177.584 -0.243 0.000 1.181 31 A CA 2.232 54.158 52.037 -0.185 0.000 0.623 31 A CB -1.173 17.586 19.000 -0.400 0.000 0.818 31 A HN 0.844 nan 8.150 nan 0.000 0.443 32 A N 0.018 122.698 122.820 -0.233 0.000 1.902 32 A HA -0.148 4.165 4.320 -0.012 0.000 0.217 32 A C 2.052 179.451 177.584 -0.309 0.000 1.181 32 A CA 2.397 54.352 52.037 -0.137 0.000 0.623 32 A CB -0.441 18.584 19.000 0.043 0.000 0.818 32 A HN 0.489 nan 8.150 nan 0.000 0.443 33 K N -0.367 119.635 120.400 -0.663 0.000 2.001 33 K HA -0.160 4.153 4.320 -0.012 0.000 0.214 33 K C 1.347 177.409 176.600 -0.897 0.000 1.050 33 K CA 2.137 57.609 56.287 -1.359 0.000 0.934 33 K CB -0.740 30.676 32.500 -1.807 0.000 0.718 33 K HN 0.355 nan 8.250 nan 0.000 0.443 34 F N 1.210 120.938 119.950 -0.370 0.000 2.367 34 F HA 0.073 4.594 4.527 -0.010 0.000 0.298 34 F C 2.167 177.892 175.800 -0.125 0.000 1.094 34 F CA 0.781 58.659 58.000 -0.203 0.000 1.409 34 F CB -0.220 38.690 39.000 -0.151 0.000 1.064 34 F HN 0.121 nan 8.300 nan 0.000 0.528 35 E N -0.374 119.829 120.200 0.004 0.000 2.122 35 E HA -0.047 4.296 4.350 -0.012 0.000 0.190 35 E C 1.880 178.490 176.600 0.016 0.000 0.977 35 E CA 1.537 57.966 56.400 0.048 0.000 0.820 35 E CB -0.226 29.512 29.700 0.062 0.000 0.770 35 E HN 0.412 nan 8.360 nan 0.000 0.462 36 S N -0.781 114.891 115.700 -0.048 0.000 2.817 36 S HA 0.109 4.571 4.470 -0.012 0.000 0.262 36 S C 0.420 174.983 174.600 -0.062 0.000 1.051 36 S CA 0.100 58.287 58.200 -0.021 0.000 1.185 36 S CB 0.234 63.448 63.200 0.024 0.000 1.152 36 S HN 0.055 nan 8.310 nan 0.000 0.653 37 N N 1.128 119.703 118.700 -0.208 0.000 2.747 37 N HA -0.214 4.519 4.740 -0.012 0.000 0.249 37 N C -0.455 174.956 175.510 -0.166 0.000 1.107 37 N CA 0.908 53.776 53.050 -0.304 0.000 0.707 37 N CB -2.388 36.025 38.487 -0.124 0.000 1.054 37 N HN 0.587 nan 8.380 nan 0.000 0.555 38 F N -3.540 116.391 119.950 -0.032 0.000 3.034 38 F HA -0.268 4.252 4.527 -0.013 0.000 0.286 38 F C 0.750 176.616 175.800 0.110 0.000 0.804 38 F CA 0.747 58.761 58.000 0.023 0.000 1.161 38 F CB -2.126 36.913 39.000 0.064 0.000 1.317 38 F HN 0.416 nan 8.300 nan 0.000 0.453 39 N N 0.765 119.595 118.700 0.217 0.000 2.457 39 N HA 0.291 5.023 4.740 -0.012 0.000 0.250 39 N C 1.167 176.772 175.510 0.158 0.000 0.982 39 N CA 0.516 53.671 53.050 0.174 0.000 0.941 39 N CB 1.205 39.756 38.487 0.106 0.000 1.120 39 N HN 0.198 nan 8.380 nan 0.000 0.505 40 T N 0.807 115.476 114.554 0.192 0.000 2.929 40 T HA -0.142 4.200 4.350 -0.012 0.000 0.271 40 T C 0.937 175.711 174.700 0.122 0.000 1.085 40 T CA 1.251 63.447 62.100 0.161 0.000 1.125 40 T CB -0.100 68.883 68.868 0.193 0.000 0.874 40 T HN 0.588 nan 8.240 nan 0.000 0.494 41 Q N 0.775 120.638 119.800 0.104 0.000 2.320 41 Q HA 0.470 4.803 4.340 -0.012 0.000 0.201 41 Q C 0.719 176.765 176.000 0.076 0.000 0.910 41 Q CA -0.250 55.607 55.803 0.090 0.000 0.946 41 Q CB 0.211 28.991 28.738 0.070 0.000 1.062 41 Q HN 0.710 nan 8.270 nan 0.000 0.503 42 A N 1.670 124.532 122.820 0.070 0.000 2.477 42 A HA 0.320 4.633 4.320 -0.012 0.000 0.246 42 A C 0.402 177.991 177.584 0.007 0.000 1.078 42 A CA 0.230 52.291 52.037 0.039 0.000 0.770 42 A CB 0.222 19.246 19.000 0.040 0.000 1.011 42 A HN 0.227 nan 8.150 nan 0.000 0.494 43 T N 0.233 114.760 114.554 -0.046 0.000 2.900 43 T HA 0.709 5.051 4.350 -0.012 0.000 0.303 43 T C -1.029 173.591 174.700 -0.134 0.000 1.142 43 T CA -1.078 60.920 62.100 -0.169 0.000 1.007 43 T CB 1.609 70.338 68.868 -0.230 0.000 1.156 43 T HN 0.593 nan 8.240 nan 0.000 0.490 44 N N 0.810 119.404 118.700 -0.177 0.000 2.406 44 N HA 0.372 5.104 4.740 -0.012 0.000 0.283 44 N C -1.361 174.083 175.510 -0.111 0.000 1.074 44 N CA -0.719 52.272 53.050 -0.098 0.000 0.916 44 N CB 3.159 41.620 38.487 -0.044 0.000 1.639 44 N HN 0.666 nan 8.380 nan 0.000 0.485 45 R N 1.187 121.643 120.500 -0.073 0.000 2.404 45 R HA 0.361 4.693 4.340 -0.012 0.000 0.291 45 R C -0.495 175.791 176.300 -0.023 0.000 1.025 45 R CA -0.160 55.908 56.100 -0.052 0.000 0.991 45 R CB 0.550 30.828 30.300 -0.036 0.000 1.053 45 R HN 0.556 nan 8.270 nan 0.000 0.479 46 N N -0.238 118.457 118.700 -0.009 0.000 2.485 46 N HA 0.159 4.891 4.740 -0.012 0.000 0.280 46 N C 0.596 176.108 175.510 0.004 0.000 1.205 46 N CA -0.308 52.746 53.050 0.006 0.000 0.959 46 N CB 1.423 39.923 38.487 0.022 0.000 1.206 46 N HN 0.728 nan 8.380 nan 0.000 0.545 47 T N -2.520 112.038 114.554 0.007 0.000 2.759 47 T HA -0.220 4.122 4.350 -0.012 0.000 0.269 47 T C 1.097 175.797 174.700 0.001 0.000 1.042 47 T CA 1.486 63.589 62.100 0.004 0.000 1.140 47 T CB -0.453 68.419 68.868 0.007 0.000 0.864 47 T HN 0.704 nan 8.240 nan 0.000 0.455 48 D N 1.324 121.725 120.400 0.002 0.000 2.378 48 D HA 0.199 4.831 4.640 -0.012 0.000 0.227 48 D C 1.676 177.965 176.300 -0.017 0.000 1.012 48 D CA 0.680 54.675 54.000 -0.009 0.000 0.905 48 D CB -0.895 39.899 40.800 -0.010 0.000 0.895 48 D HN 0.676 nan 8.370 nan 0.000 0.532 49 G N -0.098 108.696 108.800 -0.010 0.000 2.195 49 G HA2 -0.300 3.652 3.960 -0.012 0.000 0.246 49 G HA3 -0.300 3.652 3.960 -0.012 0.000 0.246 49 G C 0.481 175.380 174.900 -0.002 0.000 0.984 49 G CA 0.500 45.595 45.100 -0.009 0.000 0.633 49 G HN 0.861 nan 8.290 nan 0.000 0.525 50 S N -0.414 115.286 115.700 0.000 0.000 2.624 50 S HA 0.748 5.211 4.470 -0.012 0.000 0.263 50 S C 0.016 174.637 174.600 0.036 0.000 1.287 50 S CA 0.778 58.993 58.200 0.024 0.000 0.990 50 S CB 2.006 65.215 63.200 0.015 0.000 0.950 50 S HN 0.771 nan 8.310 nan 0.000 0.561 51 T N 1.229 115.829 114.554 0.076 0.000 2.909 51 T HA 0.475 4.818 4.350 -0.012 0.000 0.299 51 T C -1.727 172.940 174.700 -0.056 0.000 1.073 51 T CA -0.752 61.310 62.100 -0.064 0.000 0.999 51 T CB 1.498 70.249 68.868 -0.196 0.000 1.098 51 T HN 0.642 nan 8.240 nan 0.000 0.477 52 D N 1.421 121.717 120.400 -0.173 0.000 2.168 52 D HA 0.462 5.095 4.640 -0.012 0.000 0.246 52 D C -0.986 175.178 176.300 -0.226 0.000 1.050 52 D CA -0.040 53.944 54.000 -0.026 0.000 0.857 52 D CB 1.233 42.058 40.800 0.042 0.000 1.169 52 D HN 0.412 nan 8.370 nan 0.000 0.453 53 Y N 0.160 120.521 120.300 0.101 0.000 2.425 53 Y HA 0.510 5.052 4.550 -0.014 0.000 0.344 53 Y C 1.058 177.009 175.900 0.085 0.000 0.969 53 Y CA -0.402 57.749 58.100 0.085 0.000 1.052 53 Y CB 2.241 40.748 38.460 0.079 0.000 1.215 53 Y HN 0.653 nan 8.280 nan 0.000 0.451 54 G N 1.791 110.719 108.800 0.213 0.000 2.681 54 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.220 54 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.220 54 G C 0.623 175.588 174.900 0.109 0.000 1.353 54 G CA -0.023 45.168 45.100 0.151 0.000 0.872 54 G HN 0.850 nan 8.290 nan 0.000 0.557 55 I N -0.245 120.374 120.570 0.081 0.000 2.248 55 I HA -0.053 4.110 4.170 -0.012 0.000 0.248 55 I C 2.155 178.284 176.117 0.020 0.000 1.107 55 I CA 1.853 63.180 61.300 0.046 0.000 1.373 55 I CB -0.111 37.886 38.000 -0.005 0.000 1.055 55 I HN 0.386 nan 8.210 nan 0.000 0.418 56 L N 0.259 121.510 121.223 0.047 0.000 2.769 56 L HA 0.176 4.509 4.340 -0.012 0.000 0.240 56 L C 0.131 177.178 176.870 0.296 0.000 1.163 56 L CA -0.142 54.740 54.840 0.071 0.000 0.962 56 L CB 0.127 42.185 42.059 -0.002 0.000 1.258 56 L HN 0.196 nan 8.230 nan 0.000 0.513 57 Q N 1.065 120.996 119.800 0.218 0.000 2.443 57 Q HA -0.191 4.141 4.340 -0.012 0.000 0.337 57 Q C -0.157 176.005 176.000 0.270 0.000 1.401 57 Q CA 0.966 56.902 55.803 0.222 0.000 0.943 57 Q CB -1.665 27.188 28.738 0.191 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.072 121.810 120.570 0.279 0.000 2.496 58 I HA 0.050 4.213 4.170 -0.012 0.000 0.285 58 I C 1.312 177.631 176.117 0.337 0.000 1.080 58 I CA 0.040 61.486 61.300 0.243 0.000 1.404 58 I CB 0.526 38.635 38.000 0.182 0.000 1.403 58 I HN 0.162 nan 8.210 nan 0.000 0.539 59 N N 3.845 122.773 118.700 0.380 0.000 2.514 59 N HA 0.008 4.741 4.740 -0.012 0.000 0.277 59 N C 0.990 176.740 175.510 0.399 0.000 1.126 59 N CA -0.076 53.211 53.050 0.394 0.000 0.978 59 N CB 1.273 39.983 38.487 0.371 0.000 1.106 59 N HN 0.712 nan 8.380 nan 0.000 0.461 60 S N 3.372 119.253 115.700 0.302 0.000 2.489 60 S HA -0.070 4.393 4.470 -0.012 0.000 0.228 60 S C 1.744 176.356 174.600 0.021 0.000 0.995 60 S CA 0.287 58.600 58.200 0.189 0.000 0.934 60 S CB 0.010 63.347 63.200 0.230 0.000 0.771 60 S HN 0.681 nan 8.310 nan 0.000 0.522 61 R N -0.269 120.209 120.500 -0.036 0.000 2.120 61 R HA -0.035 4.297 4.340 -0.012 0.000 0.234 61 R C 1.012 176.917 176.300 -0.659 0.000 1.123 61 R CA 1.909 57.786 56.100 -0.371 0.000 0.975 61 R CB -0.088 29.931 30.300 -0.468 0.000 0.866 61 R HN 0.649 nan 8.270 nan 0.000 0.446 62 W N -3.261 117.867 121.300 -0.286 0.000 2.974 62 W HA 0.244 4.896 4.660 -0.013 0.000 0.250 62 W C 0.922 177.029 176.519 -0.687 0.000 1.074 62 W CA -0.777 56.185 57.345 -0.637 0.000 1.410 62 W CB -0.091 28.653 29.460 -1.194 0.000 0.846 62 W HN 0.005 nan 8.180 nan 0.000 0.680 63 W N 0.216 121.640 121.300 0.206 0.000 2.993 63 W HA 0.309 4.962 4.660 -0.012 0.000 0.290 63 W C 0.747 177.298 176.519 0.054 0.000 1.203 63 W CA -0.074 57.342 57.345 0.119 0.000 1.582 63 W CB -0.076 29.445 29.460 0.103 0.000 1.033 63 W HN -0.283 nan 8.180 nan 0.000 0.594 64 c N -0.786 117.930 118.600 0.194 0.000 3.171 64 c HA 0.663 5.225 4.570 -0.012 0.000 0.308 64 c C -0.687 173.400 174.090 -0.004 0.000 1.334 64 c CA -1.351 55.020 56.329 0.069 0.000 1.473 64 c CB 1.061 43.582 42.510 0.018 0.000 1.866 64 c HN 0.137 nan 8.230 nan 0.000 0.465 65 N N 0.900 119.573 118.700 -0.044 0.000 2.425 65 N HA 0.484 5.217 4.740 -0.012 0.000 0.268 65 N C 0.083 175.540 175.510 -0.089 0.000 0.991 65 N CA -0.045 52.973 53.050 -0.053 0.000 0.931 65 N CB 1.065 39.529 38.487 -0.040 0.000 1.130 65 N HN 0.862 nan 8.380 nan 0.000 0.493 66 D N 2.145 122.508 120.400 -0.062 0.000 2.469 66 D HA 0.179 4.812 4.640 -0.012 0.000 0.213 66 D C 1.042 177.339 176.300 -0.005 0.000 1.135 66 D CA 0.205 54.176 54.000 -0.048 0.000 0.834 66 D CB -0.402 40.408 40.800 0.016 0.000 1.009 66 D HN 0.682 nan 8.370 nan 0.000 0.507 67 G N 2.157 110.948 108.800 -0.014 0.000 2.175 67 G HA2 -0.384 3.568 3.960 -0.012 0.000 0.265 67 G HA3 -0.384 3.568 3.960 -0.012 0.000 0.265 67 G C 0.772 175.670 174.900 -0.003 0.000 0.979 67 G CA 0.642 45.736 45.100 -0.011 0.000 0.663 67 G HN 0.680 nan 8.290 nan 0.000 0.533 68 R N -1.397 119.107 120.500 0.007 0.000 2.582 68 R HA 0.417 4.750 4.340 -0.012 0.000 0.453 68 R C -0.367 175.934 176.300 0.001 0.000 0.969 68 R CA 0.159 56.264 56.100 0.008 0.000 1.113 68 R CB -0.059 30.256 30.300 0.026 0.000 1.507 68 R HN 0.132 nan 8.270 nan 0.000 0.587 69 T N 2.367 116.911 114.554 -0.016 0.000 3.241 69 T HA 0.325 4.668 4.350 -0.012 0.000 0.387 69 T C -2.637 172.019 174.700 -0.073 0.000 1.451 69 T CA -1.430 60.646 62.100 -0.040 0.000 1.363 69 T CB 1.502 70.346 68.868 -0.039 0.000 1.074 69 T HN 0.011 nan 8.240 nan 0.000 0.598 70 P HA 0.152 nan 4.420 nan 0.000 0.260 70 P C 1.036 178.271 177.300 -0.108 0.000 1.172 70 P CA 1.026 64.082 63.100 -0.073 0.000 0.760 70 P CB 0.195 31.861 31.700 -0.056 0.000 0.773 71 G N 2.395 111.131 108.800 -0.107 0.000 2.323 71 G HA2 -0.207 3.745 3.960 -0.012 0.000 0.292 71 G HA3 -0.207 3.745 3.960 -0.012 0.000 0.292 71 G C 0.286 175.063 174.900 -0.205 0.000 1.040 71 G CA 0.278 45.298 45.100 -0.132 0.000 0.942 71 G HN 0.731 nan 8.290 nan 0.000 0.506 72 S N -1.253 114.321 115.700 -0.211 0.000 2.687 72 S HA 0.840 5.303 4.470 -0.012 0.000 0.283 72 S C 0.437 174.893 174.600 -0.241 0.000 1.170 72 S CA -0.845 57.172 58.200 -0.305 0.000 1.008 72 S CB 2.150 65.206 63.200 -0.240 0.000 1.026 72 S HN 0.566 nan 8.310 nan 0.000 0.541 73 R N 0.449 120.777 120.500 -0.286 0.000 2.607 73 R HA 0.420 4.753 4.340 -0.012 0.000 0.261 73 R C -0.167 176.067 176.300 -0.110 0.000 1.051 73 R CA -0.512 55.492 56.100 -0.160 0.000 1.110 73 R CB 0.715 30.949 30.300 -0.110 0.000 1.158 73 R HN 0.887 nan 8.270 nan 0.000 0.543 74 N N 1.664 120.333 118.700 -0.052 0.000 2.703 74 N HA 0.111 4.843 4.740 -0.012 0.000 0.283 74 N C 0.379 175.915 175.510 0.044 0.000 1.851 74 N CA -0.025 53.027 53.050 0.003 0.000 0.826 74 N CB 0.495 38.980 38.487 -0.004 0.000 1.239 74 N HN 0.463 nan 8.380 nan 0.000 0.495 75 L N -0.322 120.927 121.223 0.043 0.000 2.265 75 L HA -0.126 4.207 4.340 -0.012 0.000 0.215 75 L C 1.652 178.658 176.870 0.226 0.000 1.117 75 L CA 0.960 55.866 54.840 0.110 0.000 0.782 75 L CB -0.197 41.853 42.059 -0.016 0.000 0.914 75 L HN 0.580 nan 8.230 nan 0.000 0.441 76 c N -0.574 118.185 118.600 0.266 0.000 2.696 76 c HA 0.125 4.687 4.570 -0.012 0.000 0.264 76 c C 1.141 175.294 174.090 0.106 0.000 1.288 76 c CA -0.559 55.891 56.329 0.201 0.000 1.717 76 c CB -1.214 41.421 42.510 0.208 0.000 1.893 76 c HN 0.597 nan 8.230 nan 0.000 0.577 77 N N 1.492 120.242 118.700 0.084 0.000 2.738 77 N HA -0.171 4.561 4.740 -0.012 0.000 0.249 77 N C -0.669 174.858 175.510 0.029 0.000 1.047 77 N CA 1.435 54.513 53.050 0.045 0.000 0.707 77 N CB -1.208 37.304 38.487 0.040 0.000 0.937 77 N HN 0.751 nan 8.380 nan 0.000 0.545 78 I N -4.172 116.412 120.570 0.024 0.000 2.913 78 I HA 0.647 4.810 4.170 -0.012 0.000 0.302 78 I C -2.831 173.271 176.117 -0.025 0.000 1.246 78 I CA -2.321 58.980 61.300 0.001 0.000 1.010 78 I CB 2.644 40.646 38.000 0.003 0.000 1.259 78 I HN -0.292 nan 8.210 nan 0.000 0.434 79 P HA 0.214 nan 4.420 nan 0.000 0.275 79 P C 0.411 177.625 177.300 -0.143 0.000 1.227 79 P CA -0.315 62.736 63.100 -0.081 0.000 0.781 79 P CB 1.050 32.712 31.700 -0.063 0.000 0.906 80 c N 1.336 119.775 118.600 -0.268 0.000 2.411 80 c HA -0.137 4.426 4.570 -0.012 0.000 0.279 80 c C 2.795 176.626 174.090 -0.432 0.000 1.288 80 c CA 1.835 57.843 56.329 -0.534 0.000 1.764 80 c CB -1.847 39.934 42.510 -1.214 0.000 1.974 80 c HN 0.700 nan 8.230 nan 0.000 0.498 81 S N 1.787 117.333 115.700 -0.258 0.000 2.419 81 S HA -0.092 4.371 4.470 -0.012 0.000 0.233 81 S C 1.912 176.489 174.600 -0.038 0.000 1.016 81 S CA 1.254 59.400 58.200 -0.090 0.000 0.974 81 S CB -0.482 62.697 63.200 -0.035 0.000 0.786 81 S HN 0.648 nan 8.310 nan 0.000 0.492 82 A N 1.967 124.755 122.820 -0.053 0.000 2.024 82 A HA 0.142 4.454 4.320 -0.012 0.000 0.220 82 A C 2.142 179.722 177.584 -0.007 0.000 1.164 82 A CA 1.230 53.253 52.037 -0.023 0.000 0.643 82 A CB -0.787 18.197 19.000 -0.027 0.000 0.806 82 A HN 0.593 nan 8.150 nan 0.000 0.451 83 L N -0.798 120.421 121.223 -0.007 0.000 2.610 83 L HA 0.042 4.375 4.340 -0.012 0.000 0.232 83 L C 1.418 178.337 176.870 0.080 0.000 1.149 83 L CA 0.226 55.089 54.840 0.038 0.000 0.872 83 L CB -0.213 41.889 42.059 0.072 0.000 0.992 83 L HN 0.359 nan 8.230 nan 0.000 0.447 84 L N -1.793 119.479 121.223 0.082 0.000 2.640 84 L HA 0.148 4.481 4.340 -0.012 0.000 0.230 84 L C 1.353 178.271 176.870 0.080 0.000 1.123 84 L CA -0.193 54.710 54.840 0.105 0.000 0.900 84 L CB 0.190 42.325 42.059 0.127 0.000 1.146 84 L HN 0.074 nan 8.230 nan 0.000 0.484 85 S N 0.105 115.840 115.700 0.059 0.000 2.576 85 S HA -0.017 4.446 4.470 -0.012 0.000 0.272 85 S C 1.564 176.211 174.600 0.078 0.000 1.352 85 S CA 0.211 58.443 58.200 0.053 0.000 1.021 85 S CB 1.052 64.272 63.200 0.032 0.000 0.887 85 S HN 0.393 nan 8.310 nan 0.000 0.542 86 S N 1.501 117.241 115.700 0.067 0.000 2.447 86 S HA -0.043 4.420 4.470 -0.012 0.000 0.233 86 S C 0.500 175.185 174.600 0.140 0.000 1.006 86 S CA 0.450 58.699 58.200 0.082 0.000 0.957 86 S CB -0.316 62.886 63.200 0.002 0.000 0.773 86 S HN 0.794 nan 8.310 nan 0.000 0.507 87 D N 2.070 122.523 120.400 0.088 0.000 2.316 87 D HA 0.156 4.789 4.640 -0.012 0.000 0.245 87 D C 1.077 177.385 176.300 0.013 0.000 1.171 87 D CA -0.548 53.495 54.000 0.073 0.000 0.856 87 D CB 0.829 41.656 40.800 0.045 0.000 1.090 87 D HN 0.469 nan 8.370 nan 0.000 0.476 88 I N 1.161 121.701 120.570 -0.050 0.000 3.444 88 I HA -0.057 4.106 4.170 -0.012 0.000 0.287 88 I C 1.230 177.135 176.117 -0.354 0.000 1.302 88 I CA -0.059 61.117 61.300 -0.206 0.000 1.368 88 I CB -0.184 37.624 38.000 -0.320 0.000 1.048 88 I HN 0.095 nan 8.210 nan 0.000 0.487 89 T N 2.026 116.369 114.554 -0.351 0.000 2.624 89 T HA -0.266 4.077 4.350 -0.012 0.000 0.268 89 T C 2.154 176.735 174.700 -0.199 0.000 1.041 89 T CA 2.222 64.123 62.100 -0.332 0.000 1.159 89 T CB -0.436 68.400 68.868 -0.053 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 1.133 123.884 122.820 -0.115 0.000 1.902 90 A HA -0.106 4.206 4.320 -0.012 0.000 0.217 90 A C 2.649 180.177 177.584 -0.093 0.000 1.181 90 A CA 2.044 54.035 52.037 -0.077 0.000 0.623 90 A CB -0.917 18.059 19.000 -0.040 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.660 114.973 115.700 -0.111 0.000 2.368 91 S HA -0.117 4.346 4.470 -0.012 0.000 0.225 91 S C 1.907 176.406 174.600 -0.168 0.000 1.030 91 S CA 1.412 59.551 58.200 -0.101 0.000 0.999 91 S CB -0.375 62.771 63.200 -0.091 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.825 122.581 119.914 -0.264 0.000 2.307 92 V HA -0.148 3.965 4.120 -0.012 0.000 0.245 92 V C 2.113 178.024 176.094 -0.304 0.000 1.045 92 V CA 1.500 63.589 62.300 -0.352 0.000 1.024 92 V CB -0.778 30.780 31.823 -0.442 0.000 0.651 92 V HN 0.410 nan 8.190 nan 0.000 0.449 93 N N -0.437 118.133 118.700 -0.217 0.000 2.069 93 N HA -0.202 4.530 4.740 -0.012 0.000 0.191 93 N C 1.876 177.304 175.510 -0.137 0.000 1.031 93 N CA 1.866 54.819 53.050 -0.161 0.000 0.852 93 N CB -0.964 37.469 38.487 -0.090 0.000 1.018 93 N HN 0.545 nan 8.380 nan 0.000 0.423 94 c N 0.964 119.500 118.600 -0.106 0.000 2.446 94 c HA 0.106 4.669 4.570 -0.012 0.000 0.277 94 c C 2.797 176.792 174.090 -0.159 0.000 1.275 94 c CA 0.992 57.269 56.329 -0.087 0.000 1.727 94 c CB -1.265 41.226 42.510 -0.031 0.000 2.010 94 c HN 0.483 nan 8.230 nan 0.000 0.486 95 A N 0.357 123.110 122.820 -0.113 0.000 1.917 95 A HA -0.236 4.077 4.320 -0.012 0.000 0.219 95 A C 2.184 179.754 177.584 -0.024 0.000 1.182 95 A CA 2.055 54.114 52.037 0.037 0.000 0.633 95 A CB -0.620 18.373 19.000 -0.012 0.000 0.819 95 A HN 0.775 nan 8.150 nan 0.000 0.448 96 K N -0.404 119.852 120.400 -0.241 0.000 2.097 96 K HA -0.152 4.161 4.320 -0.012 0.000 0.206 96 K C 2.091 178.685 176.600 -0.011 0.000 1.049 96 K CA 1.723 57.838 56.287 -0.286 0.000 0.933 96 K CB -0.155 31.986 32.500 -0.598 0.000 0.717 96 K HN 0.438 nan 8.250 nan 0.000 0.442 97 K N 0.800 121.162 120.400 -0.062 0.000 2.025 97 K HA -0.065 4.248 4.320 -0.012 0.000 0.207 97 K C 2.042 178.574 176.600 -0.113 0.000 1.049 97 K CA 1.182 57.465 56.287 -0.007 0.000 0.933 97 K CB -0.105 32.425 32.500 0.051 0.000 0.714 97 K HN 0.060 nan 8.250 nan 0.000 0.438 98 I N 0.255 120.554 120.570 -0.452 0.000 2.127 98 I HA -0.295 3.868 4.170 -0.012 0.000 0.241 98 I C 2.256 178.230 176.117 -0.238 0.000 1.075 98 I CA 1.099 61.969 61.300 -0.717 0.000 1.334 98 I CB -0.381 36.956 38.000 -1.104 0.000 1.040 98 I HN -0.001 nan 8.210 nan 0.000 0.405 99 V N 0.100 120.025 119.914 0.018 0.000 2.720 99 V HA -0.217 3.896 4.120 -0.012 0.000 0.256 99 V C 2.105 178.286 176.094 0.144 0.000 1.082 99 V CA 2.146 64.537 62.300 0.151 0.000 1.101 99 V CB -0.152 31.912 31.823 0.402 0.000 0.693 99 V HN 0.393 nan 8.190 nan 0.000 0.479 100 S N -0.760 115.028 115.700 0.147 0.000 2.575 100 S HA -0.015 4.448 4.470 -0.012 0.000 0.215 100 S C 1.302 175.954 174.600 0.086 0.000 0.966 100 S CA 0.570 58.850 58.200 0.133 0.000 0.911 100 S CB -0.072 63.224 63.200 0.162 0.000 0.780 100 S HN 0.690 nan 8.310 nan 0.000 0.514 101 D N 0.909 121.347 120.400 0.064 0.000 2.371 101 D HA 0.128 4.761 4.640 -0.012 0.000 0.221 101 D C 1.514 177.829 176.300 0.025 0.000 0.986 101 D CA 1.082 55.120 54.000 0.064 0.000 0.899 101 D CB -0.051 40.813 40.800 0.108 0.000 0.902 101 D HN 0.455 nan 8.370 nan 0.000 0.530 102 G N -0.227 108.589 108.800 0.026 0.000 2.481 102 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.200 102 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.200 102 G C 1.054 175.966 174.900 0.021 0.000 1.012 102 G CA -0.000 45.111 45.100 0.019 0.000 0.676 102 G HN 0.226 nan 8.290 nan 0.000 0.488 103 N N 2.009 120.711 118.700 0.003 0.000 2.280 103 N HA 0.365 5.097 4.740 -0.012 0.000 0.192 103 N C 1.603 177.127 175.510 0.024 0.000 1.109 103 N CA 1.571 54.627 53.050 0.011 0.000 0.855 103 N CB 0.615 39.091 38.487 -0.019 0.000 0.974 103 N HN 1.358 nan 8.380 nan 0.000 0.482 104 G N 1.868 110.684 108.800 0.027 0.000 2.574 104 G HA2 -0.354 3.599 3.960 -0.012 0.000 0.282 104 G HA3 -0.354 3.599 3.960 -0.012 0.000 0.282 104 G C 0.850 175.611 174.900 -0.231 0.000 1.257 104 G CA 0.344 45.455 45.100 0.018 0.000 0.956 104 G HN 0.239 nan 8.290 nan 0.000 0.560 105 M N 1.446 120.645 119.600 -0.669 0.000 2.630 105 M HA -0.003 4.470 4.480 -0.012 0.000 0.254 105 M C 2.089 178.226 176.300 -0.272 0.000 1.092 105 M CA 0.762 55.481 55.300 -0.968 0.000 1.087 105 M CB -0.418 30.645 32.600 -2.560 0.000 1.453 105 M HN 0.488 nan 8.290 nan 0.000 0.509 106 N N 1.055 119.771 118.700 0.025 0.000 2.443 106 N HA -0.091 4.642 4.740 -0.012 0.000 0.184 106 N C 1.614 177.180 175.510 0.093 0.000 1.037 106 N CA 1.170 54.376 53.050 0.260 0.000 0.896 106 N CB -0.089 38.527 38.487 0.215 0.000 0.959 106 N HN 0.357 nan 8.380 nan 0.000 0.442 107 A N 0.237 122.998 122.820 -0.099 0.000 2.070 107 A HA -0.107 4.206 4.320 -0.012 0.000 0.220 107 A C 0.620 177.998 177.584 -0.344 0.000 1.159 107 A CA 0.551 52.398 52.037 -0.316 0.000 0.656 107 A CB -0.200 18.396 19.000 -0.672 0.000 0.800 107 A HN 0.282 nan 8.150 nan 0.000 0.453 108 W N -0.326 120.966 121.300 -0.013 0.000 2.283 108 W HA 0.360 5.013 4.660 -0.012 0.000 0.317 108 W C 1.063 177.654 176.519 0.121 0.000 1.042 108 W CA -0.852 56.515 57.345 0.037 0.000 1.348 108 W CB 1.165 30.619 29.460 -0.009 0.000 1.216 108 W HN 0.017 nan 8.180 nan 0.000 0.404 109 V N 4.858 124.913 119.914 0.236 0.000 2.392 109 V HA -0.312 3.801 4.120 -0.012 0.000 0.249 109 V C 2.022 178.211 176.094 0.158 0.000 1.059 109 V CA 3.025 65.424 62.300 0.165 0.000 1.051 109 V CB -0.338 31.546 31.823 0.101 0.000 0.658 109 V HN 0.614 nan 8.190 nan 0.000 0.455 110 A N -1.373 121.561 122.820 0.189 0.000 1.969 110 A HA -0.242 4.071 4.320 -0.012 0.000 0.218 110 A C 1.918 179.591 177.584 0.148 0.000 1.169 110 A CA 1.729 53.844 52.037 0.131 0.000 0.635 110 A CB -0.986 18.111 19.000 0.161 0.000 0.810 110 A HN 0.864 nan 8.150 nan 0.000 0.445 111 W N 0.562 121.900 121.300 0.063 0.000 2.355 111 W HA -0.147 4.505 4.660 -0.013 0.000 0.309 111 W C 2.375 178.900 176.519 0.010 0.000 1.206 111 W CA 1.930 59.277 57.345 0.003 0.000 1.284 111 W CB -0.200 29.230 29.460 -0.050 0.000 1.145 111 W HN 0.268 nan 8.180 nan 0.000 0.502 112 R N 0.120 120.676 120.500 0.092 0.000 2.083 112 R HA -0.187 4.146 4.340 -0.012 0.000 0.237 112 R C 1.839 178.003 176.300 -0.226 0.000 1.137 112 R CA 1.985 58.010 56.100 -0.125 0.000 0.951 112 R CB -0.519 29.852 30.300 0.119 0.000 0.851 112 R HN 0.169 nan 8.270 nan 0.000 0.434 113 N N -0.253 118.369 118.700 -0.131 0.000 2.415 113 N HA -0.022 4.711 4.740 -0.012 0.000 0.176 113 N C 0.921 176.308 175.510 -0.205 0.000 1.042 113 N CA 0.843 53.807 53.050 -0.144 0.000 0.902 113 N CB 0.323 38.754 38.487 -0.093 0.000 0.986 113 N HN 0.262 nan 8.380 nan 0.000 0.447 114 R N -1.542 118.810 120.500 -0.247 0.000 2.517 114 R HA 0.321 4.654 4.340 -0.012 0.000 0.265 114 R C 0.902 177.087 176.300 -0.193 0.000 0.921 114 R CA 0.017 55.937 56.100 -0.300 0.000 1.054 114 R CB 0.531 30.483 30.300 -0.580 0.000 1.340 114 R HN 0.122 nan 8.270 nan 0.000 0.551 115 c N 0.431 118.857 118.600 -0.289 0.000 2.426 115 c HA 0.188 4.750 4.570 -0.012 0.000 0.436 115 c C 0.997 174.806 174.090 -0.468 0.000 1.380 115 c CA -0.449 55.716 56.329 -0.273 0.000 2.446 115 c CB 0.075 42.422 42.510 -0.272 0.000 2.794 115 c HN 0.253 nan 8.230 nan 0.000 0.559 116 K N 1.365 121.162 120.400 -1.005 0.000 2.473 116 K HA 0.256 4.568 4.320 -0.012 0.000 0.277 116 K C 1.120 177.504 176.600 -0.360 0.000 1.052 116 K CA 1.281 57.019 56.287 -0.914 0.000 1.114 116 K CB -0.287 31.555 32.500 -1.097 0.000 0.869 116 K HN 0.705 nan 8.250 nan 0.000 0.481 117 G N 2.576 111.268 108.800 -0.180 0.000 2.162 117 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.260 117 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.260 117 G C 0.148 175.024 174.900 -0.040 0.000 0.976 117 G CA 0.725 45.779 45.100 -0.078 0.000 0.655 117 G HN 0.840 nan 8.290 nan 0.000 0.533 118 T N -2.554 111.987 114.554 -0.022 0.000 2.936 118 T HA 0.550 4.892 4.350 -0.012 0.000 0.282 118 T C -0.082 174.663 174.700 0.074 0.000 1.003 118 T CA 0.159 62.276 62.100 0.030 0.000 1.005 118 T CB 2.052 70.957 68.868 0.062 0.000 1.097 118 T HN 0.124 nan 8.240 nan 0.000 0.532 119 D N 1.257 121.700 120.400 0.072 0.000 2.498 119 D HA 0.119 4.752 4.640 -0.012 0.000 0.229 119 D C 1.572 177.953 176.300 0.135 0.000 1.188 119 D CA -0.395 53.649 54.000 0.074 0.000 1.028 119 D CB -0.280 40.536 40.800 0.027 0.000 1.087 119 D HN 0.516 nan 8.370 nan 0.000 0.510 120 V N 1.621 121.662 119.914 0.211 0.000 2.913 120 V HA -0.197 3.916 4.120 -0.012 0.000 0.260 120 V C 2.036 178.322 176.094 0.319 0.000 1.098 120 V CA 1.526 64.053 62.300 0.377 0.000 1.121 120 V CB -0.987 31.041 31.823 0.343 0.000 0.714 120 V HN 0.506 nan 8.190 nan 0.000 0.487 121 Q N 1.109 121.015 119.800 0.177 0.000 2.291 121 Q HA -0.079 4.253 4.340 -0.012 0.000 0.206 121 Q C 2.163 178.211 176.000 0.081 0.000 0.976 121 Q CA 1.669 57.550 55.803 0.131 0.000 0.875 121 Q CB -0.443 28.348 28.738 0.087 0.000 0.927 121 Q HN 0.733 nan 8.270 nan 0.000 0.450 122 A N -0.028 122.791 122.820 -0.002 0.000 1.978 122 A HA -0.186 4.126 4.320 -0.012 0.000 0.220 122 A C 1.391 178.849 177.584 -0.209 0.000 1.170 122 A CA 1.256 53.197 52.037 -0.160 0.000 0.636 122 A CB -1.097 17.714 19.000 -0.314 0.000 0.810 122 A HN 0.707 nan 8.150 nan 0.000 0.448 123 W N 0.103 121.445 121.300 0.070 0.000 2.525 123 W HA 0.014 4.665 4.660 -0.014 0.000 0.259 123 W C 1.706 178.261 176.519 0.060 0.000 1.253 123 W CA 0.971 58.362 57.345 0.077 0.000 1.262 123 W CB -0.197 29.320 29.460 0.095 0.000 1.122 123 W HN 0.534 nan 8.180 nan 0.000 0.607 124 I N -0.645 120.046 120.570 0.202 0.000 4.082 124 I HA 0.272 4.434 4.170 -0.012 0.000 0.337 124 I C 1.179 177.338 176.117 0.069 0.000 1.352 124 I CA -0.597 60.782 61.300 0.132 0.000 1.097 124 I CB -0.488 37.591 38.000 0.131 0.000 1.048 124 I HN -0.246 nan 8.210 nan 0.000 0.393 125 R N 2.157 122.681 120.500 0.040 0.000 2.538 125 R HA 0.221 4.554 4.340 -0.012 0.000 0.282 125 R C 0.871 177.177 176.300 0.010 0.000 1.009 125 R CA 0.902 57.008 56.100 0.010 0.000 1.063 125 R CB 0.043 30.328 30.300 -0.025 0.000 0.945 125 R HN 0.452 nan 8.270 nan 0.000 0.414 126 G N 2.033 110.839 108.800 0.010 0.000 2.184 126 G HA2 -0.327 3.625 3.960 -0.012 0.000 0.264 126 G HA3 -0.327 3.625 3.960 -0.012 0.000 0.264 126 G C 0.111 175.020 174.900 0.015 0.000 0.975 126 G CA 0.249 45.355 45.100 0.010 0.000 0.642 126 G HN 0.759 nan 8.290 nan 0.000 0.536 127 c N 0.294 118.908 118.600 0.023 0.000 2.539 127 c HA 0.647 5.210 4.570 -0.012 0.000 0.392 127 c C 1.142 175.243 174.090 0.018 0.000 1.269 127 c CA -0.680 55.663 56.329 0.022 0.000 2.250 127 c CB 0.960 43.487 42.510 0.029 0.000 2.584 127 c HN 0.580 nan 8.230 nan 0.000 0.589 128 R N 2.227 122.736 120.500 0.014 0.000 2.205 128 R HA 0.617 4.950 4.340 -0.012 0.000 0.342 128 R C -0.922 175.385 176.300 0.011 0.000 1.058 128 R CA -0.015 56.092 56.100 0.011 0.000 0.904 128 R CB -0.074 30.231 30.300 0.008 0.000 1.089 128 R HN 0.731 nan 8.270 nan 0.000 0.471 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502