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 1zli_1_B DATA FIRST_RESID 1 DATA SEQUENCE NEcVSKGFGc LPQSDcPQEA RLSYGGcSTV ccDLSKLTGc KGKGGEcNPL DATA SEQUENCE DRQcKELQAE SAScGKGQKc cVWL 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 N HA 0.000 nan 4.740 nan 0.000 0.000 1 N C 0.000 175.524 175.510 0.024 0.000 0.000 1 N CA 0.000 53.066 53.050 0.027 0.000 0.000 1 N CB 0.000 38.504 38.487 0.028 0.000 0.000 2 E N 1.360 121.580 120.200 0.033 0.000 2.077 2 E HA -0.147 4.203 4.350 0.000 0.000 0.193 2 E C 1.664 178.271 176.600 0.012 0.000 0.989 2 E CA 1.369 57.770 56.400 0.001 0.000 0.800 2 E CB 0.132 29.847 29.700 0.025 0.000 0.746 2 E HN 0.638 nan 8.360 nan 0.000 0.452 3 c N 0.011 118.686 118.600 0.125 0.000 2.376 3 c HA -0.156 4.414 4.570 0.000 0.000 0.275 3 c C 2.639 176.841 174.090 0.186 0.000 1.200 3 c CA 1.333 57.802 56.329 0.234 0.000 1.756 3 c CB -0.896 41.742 42.510 0.212 0.000 2.050 3 c HN 0.366 nan 8.230 nan 0.000 0.460 4 V N 0.537 120.505 119.914 0.091 0.000 2.488 4 V HA -0.099 4.021 4.120 0.000 0.000 0.246 4 V C 2.582 178.663 176.094 -0.021 0.000 1.046 4 V CA 2.183 64.507 62.300 0.040 0.000 1.053 4 V CB -0.679 31.161 31.823 0.029 0.000 0.679 4 V HN 0.615 nan 8.190 nan 0.000 0.458 5 S N -0.043 115.640 115.700 -0.028 0.000 2.383 5 S HA -0.170 4.300 4.470 0.000 0.000 0.229 5 S C 1.892 176.428 174.600 -0.107 0.000 1.030 5 S CA 1.151 59.314 58.200 -0.061 0.000 1.002 5 S CB -0.234 62.932 63.200 -0.057 0.000 0.829 5 S HN 0.484 nan 8.310 nan 0.000 0.467 6 K N 0.360 120.686 120.400 -0.122 0.000 2.486 6 K HA 0.137 4.457 4.320 0.000 0.000 0.194 6 K C 1.305 177.646 176.600 -0.433 0.000 1.033 6 K CA 0.731 56.909 56.287 -0.182 0.000 1.004 6 K CB -0.098 32.335 32.500 -0.112 0.000 0.798 6 K HN 0.504 nan 8.250 nan 0.000 0.495 7 G N 0.880 109.444 108.800 -0.394 0.000 2.138 7 G HA2 -0.209 3.751 3.960 0.000 0.000 0.193 7 G HA3 -0.209 3.751 3.960 0.000 0.000 0.193 7 G C 0.001 174.523 174.900 -0.629 0.000 0.998 7 G CA -0.380 44.419 45.100 -0.503 0.000 0.668 7 G HN 0.191 nan 8.290 nan 0.000 0.516 8 F N -0.061 119.907 119.950 0.030 0.000 2.695 8 F HA 0.848 5.375 4.527 0.000 0.000 0.392 8 F C 1.116 176.942 175.800 0.043 0.000 1.209 8 F CA -0.228 57.804 58.000 0.053 0.000 1.138 8 F CB 1.126 40.189 39.000 0.104 0.000 1.557 8 F HN 0.299 nan 8.300 nan 0.000 0.496 9 G N -1.118 107.845 108.800 0.271 0.000 2.692 9 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 9 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 9 G C -2.194 172.781 174.900 0.124 0.000 1.423 9 G CA -0.757 44.434 45.100 0.150 0.000 0.843 9 G HN 0.735 nan 8.290 nan 0.000 0.486 10 c N 0.226 118.878 118.600 0.087 0.000 2.463 10 c HA 0.815 5.385 4.570 0.000 0.000 0.380 10 c C 0.286 174.405 174.090 0.049 0.000 1.264 10 c CA -0.327 56.040 56.329 0.064 0.000 2.161 10 c CB -0.582 41.960 42.510 0.053 0.000 2.515 10 c HN 0.557 nan 8.230 nan 0.000 0.565 11 L N 2.798 124.044 121.223 0.037 0.000 2.424 11 L HA 0.447 4.787 4.340 0.000 0.000 0.258 11 L C -2.501 174.380 176.870 0.019 0.000 0.995 11 L CA -1.806 53.052 54.840 0.029 0.000 0.821 11 L CB 2.400 44.476 42.059 0.028 0.000 1.383 11 L HN 0.310 nan 8.230 nan 0.000 0.410 12 P HA 0.016 nan 4.420 nan 0.000 0.267 12 P C 0.002 177.306 177.300 0.007 0.000 1.200 12 P CA -0.218 62.889 63.100 0.012 0.000 0.772 12 P CB 0.515 32.222 31.700 0.013 0.000 0.855 13 Q N 1.524 121.326 119.800 0.003 0.000 2.112 13 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 13 Q C 1.969 177.968 176.000 -0.002 0.000 0.987 13 Q CA 2.450 58.251 55.803 -0.003 0.000 0.858 13 Q CB -1.055 27.680 28.738 -0.005 0.000 0.905 13 Q HN 0.657 nan 8.270 nan 0.000 0.420 14 S N 0.514 116.215 115.700 0.002 0.000 2.442 14 S HA -0.127 4.343 4.470 0.000 0.000 0.236 14 S C 0.928 175.531 174.600 0.005 0.000 1.007 14 S CA 1.342 59.544 58.200 0.003 0.000 0.965 14 S CB 0.012 63.215 63.200 0.005 0.000 0.773 14 S HN 0.201 nan 8.310 nan 0.000 0.504 15 D N -0.146 120.258 120.400 0.007 0.000 2.369 15 D HA 0.226 4.866 4.640 0.000 0.000 0.211 15 D C -0.260 176.044 176.300 0.008 0.000 1.077 15 D CA -0.008 53.997 54.000 0.010 0.000 0.842 15 D CB 0.456 41.265 40.800 0.015 0.000 0.947 15 D HN 0.399 nan 8.370 nan 0.000 0.509 16 c N 2.763 121.364 118.600 0.002 0.000 2.335 16 c HA 0.446 5.016 4.570 0.000 0.000 0.318 16 c C -2.440 171.643 174.090 -0.012 0.000 1.150 16 c CA -2.121 54.205 56.329 -0.004 0.000 1.466 16 c CB -0.121 42.385 42.510 -0.007 0.000 2.024 16 c HN -0.033 nan 8.230 nan 0.000 0.429 17 P HA 0.030 nan 4.420 nan 0.000 0.268 17 P C 0.877 178.162 177.300 -0.026 0.000 1.208 17 P CA 0.304 63.395 63.100 -0.015 0.000 0.777 17 P CB 0.531 32.224 31.700 -0.012 0.000 0.875 18 Q N 2.242 122.026 119.800 -0.026 0.000 2.096 18 Q HA -0.253 4.088 4.340 0.000 0.000 0.208 18 Q C 1.591 177.564 176.000 -0.045 0.000 0.993 18 Q CA 2.081 57.864 55.803 -0.035 0.000 0.862 18 Q CB -0.304 28.417 28.738 -0.029 0.000 0.915 18 Q HN 0.565 nan 8.270 nan 0.000 0.416 19 E N -0.652 119.525 120.200 -0.038 0.000 2.333 19 E HA -0.117 4.233 4.350 0.000 0.000 0.198 19 E C 1.349 177.916 176.600 -0.055 0.000 1.007 19 E CA 1.170 57.544 56.400 -0.043 0.000 0.845 19 E CB -0.240 29.442 29.700 -0.030 0.000 0.766 19 E HN 0.333 nan 8.360 nan 0.000 0.507 20 A N 1.089 123.877 122.820 -0.053 0.000 2.195 20 A HA 0.110 4.430 4.320 0.000 0.000 0.210 20 A C 1.224 178.747 177.584 -0.100 0.000 1.165 20 A CA -0.303 51.696 52.037 -0.063 0.000 0.806 20 A CB -0.119 18.860 19.000 -0.034 0.000 0.847 20 A HN 0.018 nan 8.150 nan 0.000 0.482 21 R N -0.438 120.003 120.500 -0.098 0.000 2.643 21 R HA 0.506 4.846 4.340 0.000 0.000 0.270 21 R C -0.895 175.286 176.300 -0.198 0.000 1.061 21 R CA 0.262 56.288 56.100 -0.123 0.000 1.107 21 R CB 0.362 30.606 30.300 -0.093 0.000 0.999 21 R HN 0.313 nan 8.270 nan 0.000 0.460 22 L N -0.109 120.963 121.223 -0.253 0.000 2.309 22 L HA 0.286 4.626 4.340 0.000 0.000 0.261 22 L C 0.867 177.491 176.870 -0.411 0.000 1.021 22 L CA -0.508 54.074 54.840 -0.430 0.000 0.823 22 L CB 2.311 44.009 42.059 -0.602 0.000 1.366 22 L HN 0.704 nan 8.230 nan 0.000 0.423 23 S N -1.971 113.365 115.700 -0.606 0.000 2.575 23 S HA 0.186 4.656 4.470 0.000 0.000 0.215 23 S C 0.243 174.704 174.600 -0.231 0.000 0.966 23 S CA -0.322 57.661 58.200 -0.361 0.000 0.911 23 S CB -0.423 62.606 63.200 -0.286 0.000 0.780 23 S HN 0.374 nan 8.310 nan 0.000 0.514 24 Y N 2.268 122.551 120.300 -0.029 0.000 2.397 24 Y HA 0.501 5.051 4.550 0.000 0.000 0.335 24 Y C 1.611 177.516 175.900 0.009 0.000 1.213 24 Y CA -0.531 57.571 58.100 0.003 0.000 1.391 24 Y CB 0.211 38.690 38.460 0.031 0.000 1.293 24 Y HN 0.220 nan 8.280 nan 0.000 0.557 25 G N -0.082 108.830 108.800 0.186 0.000 2.563 25 G HA2 0.431 4.391 3.960 0.000 0.000 0.283 25 G HA3 0.431 4.391 3.960 0.000 0.000 0.283 25 G C 0.779 175.738 174.900 0.100 0.000 1.309 25 G CA -0.217 44.946 45.100 0.104 0.000 1.022 25 G HN 1.107 nan 8.290 nan 0.000 0.501 26 G N -2.458 106.382 108.800 0.066 0.000 2.307 26 G HA2 -0.221 3.739 3.960 0.000 0.000 0.210 26 G HA3 -0.221 3.739 3.960 0.000 0.000 0.210 26 G C 0.425 175.354 174.900 0.049 0.000 1.005 26 G CA 0.276 45.410 45.100 0.057 0.000 0.634 26 G HN 1.059 nan 8.290 nan 0.000 0.496 27 c N 2.184 120.815 118.600 0.052 0.000 2.365 27 c HA 0.682 5.252 4.570 0.000 0.000 0.351 27 c C 2.123 176.230 174.090 0.029 0.000 1.240 27 c CA 0.351 56.705 56.329 0.041 0.000 2.062 27 c CB 1.159 43.695 42.510 0.043 0.000 2.387 27 c HN 0.846 nan 8.230 nan 0.000 0.537 28 S N 1.244 116.958 115.700 0.024 0.000 2.496 28 S HA -0.066 4.404 4.470 0.000 0.000 0.224 28 S C 1.030 175.639 174.600 0.014 0.000 0.996 28 S CA 1.053 59.263 58.200 0.017 0.000 0.927 28 S CB -0.523 62.686 63.200 0.015 0.000 0.774 28 S HN 0.915 nan 8.310 nan 0.000 0.524 29 T N -0.004 114.560 114.554 0.016 0.000 3.685 29 T HA 0.561 4.911 4.350 0.000 0.000 0.215 29 T C 0.274 174.980 174.700 0.010 0.000 0.797 29 T CA 0.045 62.152 62.100 0.012 0.000 1.962 29 T CB -0.305 68.572 68.868 0.015 0.000 2.541 29 T HN 0.273 nan 8.240 nan 0.000 0.359 30 V N -0.291 119.628 119.914 0.009 0.000 2.925 30 V HA 0.511 4.631 4.120 0.000 0.000 0.311 30 V C -0.574 175.526 176.094 0.010 0.000 1.104 30 V CA -1.359 60.941 62.300 0.000 0.000 0.954 30 V CB 1.635 33.448 31.823 -0.016 0.000 1.022 30 V HN 1.175 nan 8.190 nan 0.000 0.427 31 c N 6.550 125.155 118.600 0.008 0.000 2.632 31 c HA 0.598 5.168 4.570 0.000 0.000 0.415 31 c C 0.388 174.462 174.090 -0.026 0.000 1.332 31 c CA -0.246 56.100 56.329 0.029 0.000 1.874 31 c CB -0.865 41.684 42.510 0.065 0.000 2.596 31 c HN 0.995 nan 8.230 nan 0.000 0.590 32 c N 6.239 124.846 118.600 0.011 0.000 2.455 32 c HA 0.442 5.012 4.570 0.000 0.000 0.320 32 c C -0.178 173.909 174.090 -0.006 0.000 1.226 32 c CA -0.439 55.880 56.329 -0.016 0.000 1.569 32 c CB 0.940 43.464 42.510 0.022 0.000 2.200 32 c HN 0.924 nan 8.230 nan 0.000 0.491 33 D N 4.161 124.506 120.400 -0.091 0.000 2.470 33 D HA 0.133 4.773 4.640 0.000 0.000 0.226 33 D C 1.216 177.584 176.300 0.112 0.000 1.196 33 D CA 0.153 54.133 54.000 -0.033 0.000 0.979 33 D CB 0.293 41.010 40.800 -0.138 0.000 1.059 33 D HN 0.614 nan 8.370 nan 0.000 0.515 34 L N 2.076 123.421 121.223 0.204 0.000 2.131 34 L HA -0.195 4.145 4.340 0.000 0.000 0.210 34 L C 2.476 179.409 176.870 0.104 0.000 1.092 34 L CA 1.096 56.014 54.840 0.130 0.000 0.759 34 L CB -0.572 41.564 42.059 0.127 0.000 0.903 34 L HN 0.338 nan 8.230 nan 0.000 0.435 35 S N -0.364 115.417 115.700 0.136 0.000 2.469 35 S HA -0.188 4.282 4.470 0.000 0.000 0.238 35 S C 1.773 176.412 174.600 0.066 0.000 0.998 35 S CA 0.964 59.220 58.200 0.094 0.000 0.957 35 S CB -0.240 63.027 63.200 0.112 0.000 0.764 35 S HN 0.415 nan 8.310 nan 0.000 0.514 36 K N 0.349 120.786 120.400 0.062 0.000 2.404 36 K HA 0.366 4.686 4.320 0.000 0.000 0.194 36 K C -0.011 176.603 176.600 0.023 0.000 1.023 36 K CA -0.166 56.141 56.287 0.034 0.000 1.094 36 K CB 0.025 32.538 32.500 0.021 0.000 0.841 36 K HN 0.400 nan 8.250 nan 0.000 0.523 37 L N 1.528 122.768 121.223 0.028 0.000 2.439 37 L HA 0.127 4.467 4.340 0.000 0.000 0.269 37 L C 0.645 177.524 176.870 0.015 0.000 1.179 37 L CA -0.121 54.731 54.840 0.019 0.000 0.828 37 L CB 0.670 42.743 42.059 0.024 0.000 1.106 37 L HN 0.138 nan 8.230 nan 0.000 0.467 38 T N -1.147 113.413 114.554 0.009 0.000 2.907 38 T HA 0.838 5.188 4.350 0.000 0.000 0.290 38 T C -0.039 174.663 174.700 0.003 0.000 1.066 38 T CA -0.248 61.855 62.100 0.005 0.000 1.012 38 T CB 1.937 70.807 68.868 0.003 0.000 1.184 38 T HN 1.148 nan 8.240 nan 0.000 0.522 39 G N -1.003 107.797 108.800 -0.000 0.000 2.707 39 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 39 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 39 G C 0.916 175.814 174.900 -0.004 0.000 1.315 39 G CA -0.213 44.885 45.100 -0.002 0.000 0.832 39 G HN 1.500 nan 8.290 nan 0.000 0.573 40 c N 0.362 118.957 118.600 -0.008 0.000 2.413 40 c HA -0.026 4.544 4.570 0.000 0.000 0.278 40 c C 2.895 176.981 174.090 -0.007 0.000 1.224 40 c CA 2.682 59.002 56.329 -0.015 0.000 1.732 40 c CB -1.075 41.425 42.510 -0.016 0.000 2.050 40 c HN 0.883 nan 8.230 nan 0.000 0.463 41 K N -0.140 120.262 120.400 0.005 0.000 2.147 41 K HA -0.087 4.233 4.320 0.000 0.000 0.205 41 K C 1.949 178.558 176.600 0.015 0.000 1.049 41 K CA 1.666 57.962 56.287 0.015 0.000 0.936 41 K CB -0.631 31.881 32.500 0.019 0.000 0.722 41 K HN 0.637 nan 8.250 nan 0.000 0.446 42 G N 0.648 109.455 108.800 0.012 0.000 2.509 42 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 42 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 42 G C 1.119 176.028 174.900 0.015 0.000 1.124 42 G CA 0.408 45.517 45.100 0.015 0.000 0.776 42 G HN 0.149 nan 8.290 nan 0.000 0.547 43 K N -0.006 120.398 120.400 0.007 0.000 2.399 43 K HA 0.242 4.562 4.320 0.000 0.000 0.204 43 K C 1.277 177.878 176.600 0.001 0.000 1.023 43 K CA 0.203 56.491 56.287 0.002 0.000 1.127 43 K CB 0.582 33.076 32.500 -0.010 0.000 0.856 43 K HN 0.282 nan 8.250 nan 0.000 0.514 44 G N 1.109 109.916 108.800 0.011 0.000 2.147 44 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 44 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 44 G C 0.421 175.326 174.900 0.010 0.000 1.005 44 G CA 0.156 45.268 45.100 0.020 0.000 0.713 44 G HN 0.506 nan 8.290 nan 0.000 0.515 45 G N -1.134 107.661 108.800 -0.008 0.000 2.521 45 G HA2 0.674 4.634 3.960 0.000 0.000 0.323 45 G HA3 0.674 4.634 3.960 0.000 0.000 0.323 45 G C -0.555 174.347 174.900 0.003 0.000 1.211 45 G CA 0.083 45.157 45.100 -0.043 0.000 0.979 45 G HN 0.491 nan 8.290 nan 0.000 0.490 46 E N -0.898 119.296 120.200 -0.010 0.000 2.263 46 E HA 0.335 4.685 4.350 0.000 0.000 0.268 46 E C -0.968 175.660 176.600 0.046 0.000 0.884 46 E CA -0.705 55.741 56.400 0.077 0.000 0.766 46 E CB 1.597 31.444 29.700 0.245 0.000 1.196 46 E HN 0.450 nan 8.360 nan 0.000 0.416 47 c N 4.293 122.922 118.600 0.048 0.000 2.632 47 c HA 0.381 4.951 4.570 0.000 0.000 0.415 47 c C 0.277 174.408 174.090 0.068 0.000 1.332 47 c CA -0.329 56.021 56.329 0.035 0.000 1.874 47 c CB -1.016 41.510 42.510 0.027 0.000 2.596 47 c HN 0.605 nan 8.230 nan 0.000 0.590 48 N N 2.512 121.248 118.700 0.060 0.000 2.455 48 N HA 0.470 5.210 4.740 0.000 0.000 0.278 48 N C -2.941 172.604 175.510 0.057 0.000 1.291 48 N CA -0.977 52.127 53.050 0.090 0.000 0.780 48 N CB 2.364 40.941 38.487 0.151 0.000 1.520 48 N HN 0.232 nan 8.380 nan 0.000 0.486 49 P HA 0.098 nan 4.420 nan 0.000 0.268 49 P C 1.047 178.368 177.300 0.036 0.000 1.208 49 P CA -0.067 63.058 63.100 0.042 0.000 0.777 49 P CB 0.843 32.568 31.700 0.042 0.000 0.875 50 L N 1.328 122.565 121.223 0.024 0.000 2.131 50 L HA -0.167 4.173 4.340 0.000 0.000 0.210 50 L C 1.576 178.459 176.870 0.021 0.000 1.092 50 L CA 1.713 56.562 54.840 0.016 0.000 0.759 50 L CB -0.686 41.379 42.059 0.011 0.000 0.903 50 L HN 0.487 nan 8.230 nan 0.000 0.435 51 D N -0.706 119.710 120.400 0.027 0.000 2.328 51 D HA -0.087 4.553 4.640 0.000 0.000 0.226 51 D C 0.975 177.301 176.300 0.043 0.000 1.066 51 D CA -0.204 53.813 54.000 0.029 0.000 0.861 51 D CB -0.161 40.654 40.800 0.024 0.000 0.912 51 D HN -0.046 nan 8.370 nan 0.000 0.521 52 R N 1.260 121.795 120.500 0.059 0.000 2.248 52 R HA 0.157 4.497 4.340 0.000 0.000 0.328 52 R C -0.411 175.945 176.300 0.093 0.000 1.067 52 R CA -0.432 55.725 56.100 0.095 0.000 0.924 52 R CB 0.242 30.627 30.300 0.142 0.000 1.013 52 R HN -0.084 nan 8.270 nan 0.000 0.454 53 Q N 4.427 124.284 119.800 0.096 0.000 2.286 53 Q HA 0.269 4.609 4.340 0.000 0.000 0.267 53 Q C -0.842 175.233 176.000 0.125 0.000 1.028 53 Q CA 0.044 55.896 55.803 0.081 0.000 0.901 53 Q CB 0.140 28.919 28.738 0.069 0.000 1.183 53 Q HN 0.798 nan 8.270 nan 0.000 0.392 54 c N 1.976 120.600 118.600 0.039 0.000 3.316 54 c HA 0.723 5.293 4.570 0.000 0.000 0.360 54 c C -1.243 172.776 174.090 -0.118 0.000 1.560 54 c CA -1.222 55.072 56.329 -0.058 0.000 1.229 54 c CB 1.182 43.509 42.510 -0.305 0.000 1.823 54 c HN 0.612 nan 8.230 nan 0.000 0.440 55 K N 2.055 122.328 120.400 -0.212 0.000 2.250 55 K HA 0.413 4.733 4.320 0.000 0.000 0.280 55 K C -0.114 176.351 176.600 -0.225 0.000 1.098 55 K CA 0.270 56.457 56.287 -0.166 0.000 0.916 55 K CB 0.529 32.953 32.500 -0.127 0.000 1.209 55 K HN 0.859 nan 8.250 nan 0.000 0.461 56 E N 3.340 123.446 120.200 -0.156 0.000 2.283 56 E HA 0.115 4.465 4.350 0.000 0.000 0.278 56 E C -0.693 175.836 176.600 -0.119 0.000 1.027 56 E CA -0.409 55.902 56.400 -0.149 0.000 0.843 56 E CB 0.787 30.428 29.700 -0.098 0.000 1.062 56 E HN 0.388 nan 8.360 nan 0.000 0.401 57 L N 5.972 127.123 121.223 -0.120 0.000 2.352 57 L HA 0.058 4.398 4.340 0.000 0.000 0.272 57 L C 1.284 178.116 176.870 -0.063 0.000 1.109 57 L CA -0.138 54.651 54.840 -0.085 0.000 0.952 57 L CB 0.612 42.619 42.059 -0.087 0.000 1.314 57 L HN 0.787 nan 8.230 nan 0.000 0.427 58 Q N 2.352 122.121 119.800 -0.052 0.000 2.124 58 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 58 Q C 1.791 177.772 176.000 -0.031 0.000 0.977 58 Q CA 1.853 57.632 55.803 -0.040 0.000 0.850 58 Q CB 0.271 28.989 28.738 -0.033 0.000 0.901 58 Q HN 0.855 nan 8.270 nan 0.000 0.429 59 A N 0.626 123.429 122.820 -0.028 0.000 2.070 59 A HA -0.126 4.195 4.320 0.000 0.000 0.220 59 A C 1.489 179.060 177.584 -0.020 0.000 1.159 59 A CA 1.235 53.260 52.037 -0.021 0.000 0.656 59 A CB -0.085 18.904 19.000 -0.018 0.000 0.800 59 A HN 0.272 nan 8.150 nan 0.000 0.453 60 E N -0.451 119.733 120.200 -0.026 0.000 2.481 60 E HA 0.115 4.465 4.350 0.000 0.000 0.198 60 E C 1.541 178.126 176.600 -0.025 0.000 1.027 60 E CA 0.320 56.705 56.400 -0.024 0.000 0.900 60 E CB 0.043 29.726 29.700 -0.028 0.000 0.993 60 E HN 0.477 nan 8.360 nan 0.000 0.482 61 S N 1.173 116.857 115.700 -0.027 0.000 2.402 61 S HA -0.082 4.388 4.470 0.000 0.000 0.229 61 S C 2.041 176.632 174.600 -0.016 0.000 1.021 61 S CA 0.924 59.109 58.200 -0.025 0.000 0.974 61 S CB 0.043 63.226 63.200 -0.028 0.000 0.800 61 S HN 0.404 nan 8.310 nan 0.000 0.484 62 A N 1.782 124.594 122.820 -0.013 0.000 1.972 62 A HA -0.110 4.210 4.320 0.000 0.000 0.219 62 A C 2.285 179.865 177.584 -0.006 0.000 1.169 62 A CA 1.889 53.921 52.037 -0.008 0.000 0.635 62 A CB -0.886 18.109 19.000 -0.007 0.000 0.810 62 A HN 0.625 nan 8.150 nan 0.000 0.446 63 S N -1.320 114.375 115.700 -0.007 0.000 2.474 63 S HA -0.155 4.316 4.470 0.000 0.000 0.235 63 S C 1.664 176.263 174.600 -0.002 0.000 0.997 63 S CA 1.260 59.457 58.200 -0.004 0.000 0.949 63 S CB -1.173 62.024 63.200 -0.005 0.000 0.766 63 S HN 0.546 nan 8.310 nan 0.000 0.517 64 c N 1.264 119.862 118.600 -0.003 0.000 2.481 64 c HA 0.504 5.074 4.570 0.000 0.000 0.275 64 c C 1.863 175.955 174.090 0.004 0.000 1.419 64 c CA 0.099 56.428 56.329 0.001 0.000 1.773 64 c CB -1.853 40.656 42.510 -0.001 0.000 1.862 64 c HN 0.995 nan 8.230 nan 0.000 0.530 65 G N 0.400 109.201 108.800 0.002 0.000 2.681 65 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 65 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 65 G C -0.679 174.223 174.900 0.004 0.000 1.353 65 G CA -0.751 44.350 45.100 0.003 0.000 0.872 65 G HN 0.459 nan 8.290 nan 0.000 0.557 66 K N 0.963 121.366 120.400 0.005 0.000 2.447 66 K HA 0.396 4.716 4.320 0.000 0.000 0.281 66 K C 1.389 177.993 176.600 0.007 0.000 1.031 66 K CA 1.113 57.403 56.287 0.005 0.000 1.019 66 K CB 0.388 32.891 32.500 0.005 0.000 0.918 66 K HN 2.234 nan 8.250 nan 0.000 0.476 67 G N 2.146 110.950 108.800 0.007 0.000 2.155 67 G HA2 -0.248 3.713 3.960 0.000 0.000 0.257 67 G HA3 -0.248 3.713 3.960 0.000 0.000 0.257 67 G C -0.157 174.750 174.900 0.012 0.000 0.983 67 G CA 0.108 45.213 45.100 0.009 0.000 0.676 67 G HN 0.537 nan 8.290 nan 0.000 0.528 68 Q N -0.426 119.380 119.800 0.009 0.000 2.423 68 Q HA 0.650 4.990 4.340 0.000 0.000 0.278 68 Q C 0.026 176.027 176.000 0.002 0.000 1.097 68 Q CA -0.548 55.261 55.803 0.011 0.000 0.809 68 Q CB 2.403 31.149 28.738 0.014 0.000 1.391 68 Q HN 0.694 nan 8.270 nan 0.000 0.428 69 K N -1.377 119.022 120.400 -0.002 0.000 2.509 69 K HA 0.573 4.893 4.320 0.000 0.000 0.266 69 K C -1.049 175.530 176.600 -0.035 0.000 0.987 69 K CA -0.819 55.456 56.287 -0.019 0.000 0.868 69 K CB 1.605 34.090 32.500 -0.024 0.000 1.421 69 K HN 0.542 nan 8.250 nan 0.000 0.444 70 c N 2.224 120.790 118.600 -0.056 0.000 2.281 70 c HA 0.513 5.083 4.570 0.000 0.000 0.336 70 c C -0.141 173.854 174.090 -0.158 0.000 1.217 70 c CA -0.253 56.026 56.329 -0.084 0.000 1.730 70 c CB -1.342 41.127 42.510 -0.069 0.000 2.338 70 c HN 0.675 nan 8.230 nan 0.000 0.521 71 c N 5.473 123.928 118.600 -0.240 0.000 2.355 71 c HA 0.640 5.210 4.570 0.000 0.000 0.332 71 c C 0.002 173.729 174.090 -0.605 0.000 1.255 71 c CA -0.604 55.421 56.329 -0.506 0.000 1.792 71 c CB 0.800 42.864 42.510 -0.743 0.000 2.300 71 c HN 0.709 nan 8.230 nan 0.000 0.515 72 V N 2.580 122.139 119.914 -0.592 0.000 2.357 72 V HA 0.303 4.423 4.120 0.000 0.000 0.284 72 V C -0.642 175.164 176.094 -0.479 0.000 1.018 72 V CA -0.463 61.581 62.300 -0.426 0.000 0.841 72 V CB 0.612 32.318 31.823 -0.195 0.000 0.991 72 V HN 0.932 nan 8.190 nan 0.000 0.437 73 W N 5.379 126.681 121.300 0.004 0.000 2.316 73 W HA 0.659 5.319 4.660 0.000 0.000 0.311 73 W C -0.002 176.519 176.519 0.003 0.000 1.217 73 W CA -0.448 56.899 57.345 0.003 0.000 1.199 73 W CB 0.700 30.162 29.460 0.003 0.000 1.202 73 W HN 0.374 nan 8.180 nan 0.000 0.528 74 L N 0.000 121.368 121.223 0.242 0.000 0.000 74 L HA 0.000 4.340 4.340 0.000 0.000 0.000 74 L CA 0.000 54.915 54.840 0.124 0.000 0.000 74 L CB 0.000 42.106 42.059 0.079 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000