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 3bib_1_X DATA FIRST_RESID 4 DATA SEQUENCE DTIIGFLGQP VTLPcHYLSW SQSRNSMcWG KGScPNSKcN AELLRTDGTR DATA SEQUENCE IISRKSTKYT LLGKVQFGEV SLTISNTNRG DSGVYccRIE VPGWFNDVKK DATA SEQUENCE NVRLELRRA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.336 176.300 0.059 0.000 2.045 4 D CA 0.000 54.036 54.000 0.060 0.000 0.868 4 D CB 0.000 40.846 40.800 0.078 0.000 0.688 5 T N 3.049 117.628 114.554 0.043 0.000 2.779 5 T HA 0.532 4.903 4.350 0.035 0.000 0.280 5 T C 0.035 174.746 174.700 0.018 0.000 0.987 5 T CA -0.646 61.475 62.100 0.035 0.000 0.966 5 T CB 0.840 69.722 68.868 0.025 0.000 0.933 5 T HN 0.187 nan 8.240 nan 0.000 0.442 6 I N 4.515 125.092 120.570 0.012 0.000 2.359 6 I HA 0.392 4.582 4.170 0.035 0.000 0.294 6 I C -0.012 176.081 176.117 -0.040 0.000 0.987 6 I CA -1.024 60.265 61.300 -0.018 0.000 1.225 6 I CB 1.291 39.271 38.000 -0.033 0.000 1.366 6 I HN 0.503 nan 8.210 nan 0.000 0.466 7 I N 4.930 125.458 120.570 -0.070 0.000 2.377 7 I HA 0.646 4.836 4.170 0.035 0.000 0.293 7 I C 0.557 176.572 176.117 -0.170 0.000 0.987 7 I CA -0.227 61.003 61.300 -0.116 0.000 1.185 7 I CB 1.175 39.091 38.000 -0.141 0.000 1.341 7 I HN 0.594 nan 8.210 nan 0.000 0.455 8 G N 4.602 113.292 108.800 -0.184 0.000 2.733 8 G HA2 0.704 4.685 3.960 0.035 0.000 0.288 8 G HA3 0.704 4.685 3.960 0.035 0.000 0.288 8 G C -1.686 173.073 174.900 -0.234 0.000 1.373 8 G CA -0.431 44.556 45.100 -0.188 0.000 0.895 8 G HN 0.223 nan 8.290 nan 0.000 0.479 9 F N 0.010 119.951 119.950 -0.015 0.000 2.399 9 F HA 0.492 5.021 4.527 0.003 0.000 0.334 9 F C 0.836 176.627 175.800 -0.015 0.000 1.097 9 F CA -0.654 57.339 58.000 -0.012 0.000 1.076 9 F CB 1.655 40.648 39.000 -0.013 0.000 1.162 9 F HN 0.105 nan 8.300 nan 0.000 0.495 10 L N 2.586 123.949 121.223 0.233 0.000 2.490 10 L HA 0.273 4.634 4.340 0.035 0.000 0.274 10 L C 1.259 178.180 176.870 0.085 0.000 1.201 10 L CA 0.824 55.735 54.840 0.118 0.000 0.869 10 L CB -0.008 42.107 42.059 0.093 0.000 1.123 10 L HN 0.964 nan 8.230 nan 0.000 0.484 11 G N 1.165 109.991 108.800 0.042 0.000 2.205 11 G HA2 -0.205 3.776 3.960 0.035 0.000 0.261 11 G HA3 -0.205 3.776 3.960 0.035 0.000 0.261 11 G C 0.229 175.134 174.900 0.010 0.000 0.980 11 G CA -0.290 44.818 45.100 0.013 0.000 0.632 11 G HN 0.501 nan 8.290 nan 0.000 0.533 12 Q N 0.340 120.163 119.800 0.038 0.000 2.351 12 Q HA 0.541 4.902 4.340 0.035 0.000 0.273 12 Q C -2.457 173.548 176.000 0.010 0.000 1.077 12 Q CA -1.779 54.045 55.803 0.035 0.000 0.843 12 Q CB 2.645 31.441 28.738 0.097 0.000 1.367 12 Q HN 0.278 nan 8.270 nan 0.000 0.449 13 P HA 0.184 nan 4.420 nan 0.000 0.274 13 P C -0.598 176.675 177.300 -0.044 0.000 1.246 13 P CA -0.247 62.826 63.100 -0.045 0.000 0.795 13 P CB 0.844 32.513 31.700 -0.051 0.000 1.006 14 V N -2.630 117.232 119.914 -0.086 0.000 3.040 14 V HA 0.753 4.894 4.120 0.035 0.000 0.312 14 V C -0.626 175.382 176.094 -0.143 0.000 1.115 14 V CA -0.644 61.595 62.300 -0.103 0.000 0.998 14 V CB 1.791 33.542 31.823 -0.121 0.000 1.042 14 V HN 0.465 nan 8.190 nan 0.000 0.433 15 T N 4.287 118.762 114.554 -0.131 0.000 2.809 15 T HA 0.628 4.998 4.350 0.035 0.000 0.284 15 T C -0.479 174.125 174.700 -0.159 0.000 0.992 15 T CA -0.268 61.741 62.100 -0.153 0.000 0.957 15 T CB 0.935 69.752 68.868 -0.085 0.000 0.942 15 T HN 0.673 nan 8.240 nan 0.000 0.439 16 L N 5.982 127.046 121.223 -0.266 0.000 2.257 16 L HA 0.409 4.770 4.340 0.035 0.000 0.290 16 L C -2.110 174.757 176.870 -0.005 0.000 1.044 16 L CA -2.295 52.434 54.840 -0.186 0.000 0.810 16 L CB 0.783 42.600 42.059 -0.403 0.000 1.193 16 L HN 0.298 nan 8.230 nan 0.000 0.425 17 P HA 0.103 nan 4.420 nan 0.000 0.276 17 P C -0.794 176.542 177.300 0.059 0.000 1.230 17 P CA -0.334 62.799 63.100 0.055 0.000 0.776 17 P CB 1.374 33.172 31.700 0.164 0.000 0.888 18 c N 4.399 122.856 118.600 -0.237 0.000 2.832 18 c HA 0.483 5.073 4.570 0.035 0.000 0.383 18 c C -1.407 172.445 174.090 -0.396 0.000 1.046 18 c CA -0.270 55.966 56.329 -0.154 0.000 1.242 18 c CB -0.246 42.293 42.510 0.048 0.000 1.693 18 c HN 0.709 nan 8.230 nan 0.000 0.497 19 H N 3.213 122.377 119.070 0.157 0.000 2.679 19 H HA 0.501 5.077 4.556 0.034 0.000 0.360 19 H C -1.357 174.129 175.328 0.262 0.000 1.105 19 H CA -0.389 55.762 56.048 0.170 0.000 1.196 19 H CB 1.366 31.198 29.762 0.116 0.000 1.636 19 H HN 0.590 nan 8.280 nan 0.000 0.531 20 Y N 3.576 124.032 120.300 0.261 0.000 2.646 20 Y HA 0.248 4.818 4.550 0.034 0.000 0.334 20 Y C 0.122 176.188 175.900 0.276 0.000 1.004 20 Y CA -0.712 57.549 58.100 0.269 0.000 1.301 20 Y CB 0.216 38.898 38.460 0.369 0.000 1.093 20 Y HN 0.713 nan 8.280 nan 0.000 0.530 21 L N 2.107 123.299 121.223 -0.052 0.000 2.013 21 L HA -0.235 4.126 4.340 0.035 0.000 0.212 21 L C 1.863 178.697 176.870 -0.061 0.000 1.073 21 L CA 2.036 56.853 54.840 -0.038 0.000 0.753 21 L CB -0.447 41.569 42.059 -0.073 0.000 0.890 21 L HN 0.670 nan 8.230 nan 0.000 0.432 22 S N -1.543 113.974 115.700 -0.305 0.000 2.667 22 S HA -0.012 4.479 4.470 0.035 0.000 0.251 22 S C 0.107 174.718 174.600 0.018 0.000 1.075 22 S CA -0.765 57.337 58.200 -0.164 0.000 1.130 22 S CB -0.607 62.465 63.200 -0.213 0.000 0.795 22 S HN 0.292 nan 8.310 nan 0.000 0.462 23 W N 2.624 123.954 121.300 0.049 0.000 2.257 23 W HA 0.321 5.002 4.660 0.035 0.000 0.337 23 W C -0.269 176.339 176.519 0.149 0.000 1.321 23 W CA 0.259 57.760 57.345 0.260 0.000 1.267 23 W CB 0.655 30.262 29.460 0.245 0.000 1.187 23 W HN 0.385 nan 8.180 nan 0.000 0.565 24 S N 4.631 120.286 115.700 -0.075 0.000 2.605 24 S HA 0.175 4.666 4.470 0.035 0.000 0.308 24 S C 0.681 175.224 174.600 -0.095 0.000 1.113 24 S CA -0.513 57.686 58.200 -0.002 0.000 1.049 24 S CB 1.537 64.710 63.200 -0.045 0.000 1.001 24 S HN 0.609 nan 8.310 nan 0.000 0.480 25 Q N 2.363 122.253 119.800 0.151 0.000 2.152 25 Q HA -0.127 4.234 4.340 0.035 0.000 0.206 25 Q C 1.897 177.918 176.000 0.035 0.000 0.985 25 Q CA 1.998 57.905 55.803 0.172 0.000 0.863 25 Q CB -0.153 28.664 28.738 0.131 0.000 0.904 25 Q HN 0.903 nan 8.270 nan 0.000 0.422 26 S N -0.841 114.850 115.700 -0.015 0.000 2.528 26 S HA 0.104 4.595 4.470 0.035 0.000 0.219 26 S C 1.557 176.101 174.600 -0.094 0.000 0.985 26 S CA -0.050 58.126 58.200 -0.040 0.000 0.914 26 S CB 0.317 63.502 63.200 -0.025 0.000 0.776 26 S HN 0.223 nan 8.310 nan 0.000 0.526 27 R N 0.442 120.849 120.500 -0.155 0.000 2.257 27 R HA 0.355 4.716 4.340 0.035 0.000 0.195 27 R C -0.133 175.971 176.300 -0.326 0.000 0.921 27 R CA 0.191 56.169 56.100 -0.204 0.000 1.069 27 R CB 0.135 30.334 30.300 -0.169 0.000 1.115 27 R HN 0.388 nan 8.270 nan 0.000 0.571 28 N N 0.175 118.555 118.700 -0.534 0.000 2.477 28 N HA 0.334 5.095 4.740 0.035 0.000 0.284 28 N C -1.062 174.053 175.510 -0.659 0.000 1.182 28 N CA -0.405 52.137 53.050 -0.846 0.000 0.949 28 N CB 1.809 39.311 38.487 -1.641 0.000 1.204 28 N HN -0.008 nan 8.380 nan 0.000 0.526 29 S N -0.336 115.042 115.700 -0.538 0.000 2.588 29 S HA 0.770 5.261 4.470 0.035 0.000 0.269 29 S C -1.218 173.370 174.600 -0.019 0.000 1.157 29 S CA -0.943 57.201 58.200 -0.093 0.000 0.824 29 S CB 1.417 64.581 63.200 -0.060 0.000 1.126 29 S HN 0.587 nan 8.310 nan 0.000 0.464 30 M N -0.316 119.377 119.600 0.155 0.000 2.721 30 M HA 0.921 5.421 4.480 0.035 0.000 0.271 30 M C -1.226 175.093 176.300 0.031 0.000 1.259 30 M CA -0.597 54.745 55.300 0.071 0.000 0.835 30 M CB 1.220 33.917 32.600 0.163 0.000 1.689 30 M HN 1.454 nan 8.290 nan 0.000 0.470 31 c N -1.782 116.785 118.600 -0.054 0.000 3.086 31 c HA 0.922 5.513 4.570 0.035 0.000 0.311 31 c C -1.926 172.102 174.090 -0.103 0.000 1.260 31 c CA -0.675 55.646 56.329 -0.013 0.000 1.426 31 c CB 0.501 43.009 42.510 -0.004 0.000 1.826 31 c HN 0.999 nan 8.230 nan 0.000 0.474 32 W N 0.961 122.260 121.300 -0.002 0.000 2.606 32 W HA 0.654 5.335 4.660 0.035 0.000 0.332 32 W C 0.443 176.952 176.519 -0.017 0.000 1.052 32 W CA 0.446 57.796 57.345 0.008 0.000 1.223 32 W CB 2.530 31.994 29.460 0.007 0.000 1.383 32 W HN 1.228 nan 8.180 nan 0.000 0.524 33 G N 2.035 111.002 108.800 0.278 0.000 2.660 33 G HA2 0.504 4.485 3.960 0.035 0.000 0.294 33 G HA3 0.504 4.485 3.960 0.035 0.000 0.294 33 G C -1.913 173.044 174.900 0.095 0.000 1.369 33 G CA -1.052 44.119 45.100 0.119 0.000 0.912 33 G HN 0.182 nan 8.290 nan 0.000 0.479 34 K N 0.050 120.409 120.400 -0.067 0.000 2.205 34 K HA 0.629 4.970 4.320 0.035 0.000 0.279 34 K C 0.550 177.055 176.600 -0.159 0.000 1.027 34 K CA 1.191 57.323 56.287 -0.259 0.000 0.932 34 K CB 0.793 33.129 32.500 -0.273 0.000 1.032 34 K HN 1.818 nan 8.250 nan 0.000 0.466 35 G N 1.917 110.609 108.800 -0.180 0.000 2.699 35 G HA2 -0.175 3.805 3.960 0.035 0.000 0.686 35 G HA3 -0.175 3.805 3.960 0.035 0.000 0.686 35 G C -0.680 174.206 174.900 -0.022 0.000 1.301 35 G CA -0.461 44.590 45.100 -0.081 0.000 0.816 35 G HN 0.953 nan 8.290 nan 0.000 0.595 36 S N -0.921 114.776 115.700 -0.005 0.000 2.573 36 S HA 0.376 4.866 4.470 0.035 0.000 0.277 36 S C 0.964 175.565 174.600 0.002 0.000 1.346 36 S CA 0.084 58.291 58.200 0.012 0.000 1.034 36 S CB 0.795 64.002 63.200 0.011 0.000 0.879 36 S HN 1.520 nan 8.310 nan 0.000 0.528 37 c N 5.116 123.717 118.600 0.001 0.000 2.590 37 c HA 0.303 4.894 4.570 0.035 0.000 0.411 37 c C -0.816 173.271 174.090 -0.006 0.000 1.420 37 c CA -0.797 55.525 56.329 -0.011 0.000 1.643 37 c CB -1.151 41.344 42.510 -0.025 0.000 2.528 37 c HN 0.742 nan 8.230 nan 0.000 0.606 38 P HA 0.226 nan 4.420 nan 0.000 0.279 38 P C 0.219 177.523 177.300 0.007 0.000 1.276 38 P CA -0.352 62.748 63.100 -0.000 0.000 0.801 38 P CB 0.711 32.412 31.700 0.000 0.000 1.127 39 N N -1.227 117.480 118.700 0.012 0.000 2.137 39 N HA -0.105 4.656 4.740 0.035 0.000 0.190 39 N C 0.603 176.146 175.510 0.055 0.000 1.017 39 N CA 1.166 54.232 53.050 0.027 0.000 0.859 39 N CB -0.073 38.425 38.487 0.019 0.000 1.002 39 N HN 0.299 nan 8.380 nan 0.000 0.428 40 S N -0.394 115.334 115.700 0.047 0.000 2.532 40 S HA 0.452 4.943 4.470 0.035 0.000 0.299 40 S C -0.772 173.844 174.600 0.026 0.000 1.105 40 S CA -0.774 57.461 58.200 0.059 0.000 1.018 40 S CB 0.804 64.053 63.200 0.082 0.000 1.021 40 S HN 0.225 nan 8.310 nan 0.000 0.483 41 K N 1.098 121.505 120.400 0.012 0.000 1.682 41 K HA -0.199 4.142 4.320 0.035 0.000 0.585 41 K C -0.940 175.651 176.600 -0.015 0.000 1.828 41 K CA 1.103 57.386 56.287 -0.007 0.000 0.967 41 K CB -1.185 31.316 32.500 0.001 0.000 1.624 41 K HN 0.693 nan 8.250 nan 0.000 0.656 42 c N 1.370 119.961 118.600 -0.014 0.000 2.351 42 c HA 0.395 4.986 4.570 0.035 0.000 0.326 42 c C -0.130 173.957 174.090 -0.005 0.000 1.272 42 c CA -0.967 55.355 56.329 -0.011 0.000 1.650 42 c CB 0.502 43.009 42.510 -0.005 0.000 2.257 42 c HN 0.412 nan 8.230 nan 0.000 0.505 43 N N 1.552 120.248 118.700 -0.008 0.000 2.525 43 N HA 0.385 5.146 4.740 0.035 0.000 0.271 43 N C 0.471 175.970 175.510 -0.018 0.000 1.194 43 N CA 0.626 53.669 53.050 -0.012 0.000 0.964 43 N CB 0.730 39.208 38.487 -0.015 0.000 1.126 43 N HN 1.006 nan 8.380 nan 0.000 0.452 44 A N 0.642 123.450 122.820 -0.021 0.000 2.511 44 A HA -0.252 4.089 4.320 0.035 0.000 0.297 44 A C 0.512 178.073 177.584 -0.038 0.000 1.476 44 A CA 0.786 52.804 52.037 -0.031 0.000 0.757 44 A CB -1.933 17.039 19.000 -0.046 0.000 1.072 44 A HN 0.740 nan 8.150 nan 0.000 0.413 45 E N -1.060 119.126 120.200 -0.023 0.000 2.452 45 E HA 0.264 4.635 4.350 0.035 0.000 0.261 45 E C 0.953 177.515 176.600 -0.063 0.000 0.987 45 E CA 0.146 56.537 56.400 -0.016 0.000 0.926 45 E CB 0.179 29.879 29.700 -0.001 0.000 0.934 45 E HN 0.614 nan 8.360 nan 0.000 0.452 46 L N 4.547 125.714 121.223 -0.093 0.000 2.642 46 L HA 0.354 4.715 4.340 0.035 0.000 0.233 46 L C 0.169 176.935 176.870 -0.173 0.000 1.077 46 L CA -0.031 54.623 54.840 -0.310 0.000 0.879 46 L CB 0.485 42.173 42.059 -0.618 0.000 1.151 46 L HN 0.475 nan 8.230 nan 0.000 0.495 47 L N -0.218 121.003 121.223 -0.003 0.000 2.700 47 L HA 0.423 4.784 4.340 0.035 0.000 0.255 47 L C -1.577 175.361 176.870 0.113 0.000 0.933 47 L CA -0.539 54.344 54.840 0.072 0.000 0.920 47 L CB 1.913 44.038 42.059 0.109 0.000 1.472 47 L HN -0.013 nan 8.230 nan 0.000 0.426 48 R N 1.767 122.321 120.500 0.089 0.000 2.651 48 R HA 0.777 5.138 4.340 0.035 0.000 0.278 48 R C -1.310 175.040 176.300 0.083 0.000 1.010 48 R CA 0.079 56.227 56.100 0.081 0.000 0.896 48 R CB 2.155 32.484 30.300 0.048 0.000 1.211 48 R HN 0.739 nan 8.270 nan 0.000 0.456 49 T N -0.685 113.930 114.554 0.102 0.000 2.942 49 T HA 0.435 4.806 4.350 0.035 0.000 0.289 49 T C 0.016 174.789 174.700 0.121 0.000 1.044 49 T CA -0.685 61.481 62.100 0.111 0.000 1.023 49 T CB 1.618 70.568 68.868 0.137 0.000 1.123 49 T HN 0.643 nan 8.240 nan 0.000 0.512 50 D N 0.570 121.040 120.400 0.117 0.000 2.350 50 D HA 0.364 5.025 4.640 0.035 0.000 0.272 50 D C 1.889 178.331 176.300 0.238 0.000 1.204 50 D CA 0.224 54.294 54.000 0.116 0.000 1.124 50 D CB -0.649 40.189 40.800 0.063 0.000 1.189 50 D HN 0.711 nan 8.370 nan 0.000 0.556 51 G N -1.869 107.048 108.800 0.194 0.000 2.464 51 G HA2 -0.025 3.956 3.960 0.035 0.000 0.217 51 G HA3 -0.025 3.956 3.960 0.035 0.000 0.217 51 G C 1.301 176.419 174.900 0.363 0.000 1.138 51 G CA 1.499 46.795 45.100 0.328 0.000 0.793 51 G HN 0.642 nan 8.290 nan 0.000 0.539 52 T N -2.400 112.243 114.554 0.147 0.000 2.987 52 T HA 0.314 4.685 4.350 0.035 0.000 0.248 52 T C 0.857 175.536 174.700 -0.035 0.000 0.997 52 T CA -0.111 62.002 62.100 0.022 0.000 1.013 52 T CB 0.396 69.264 68.868 0.000 0.000 1.077 52 T HN 0.520 nan 8.240 nan 0.000 0.483 53 R N 0.141 120.644 120.500 0.005 0.000 2.781 53 R HA 0.684 5.044 4.340 0.035 0.000 0.269 53 R C -1.373 174.937 176.300 0.017 0.000 1.025 53 R CA -1.195 54.899 56.100 -0.011 0.000 0.914 53 R CB 0.663 30.958 30.300 -0.009 0.000 1.236 53 R HN 0.060 nan 8.270 nan 0.000 0.465 54 I N 2.590 123.168 120.570 0.013 0.000 2.662 54 I HA -0.007 4.183 4.170 0.035 0.000 0.285 54 I C 1.394 177.531 176.117 0.032 0.000 1.161 54 I CA 0.195 61.515 61.300 0.033 0.000 1.415 54 I CB 0.506 38.525 38.000 0.032 0.000 1.385 54 I HN 0.646 nan 8.210 nan 0.000 0.552 55 I N 1.700 122.294 120.570 0.040 0.000 4.070 55 I HA 0.323 4.513 4.170 0.035 0.000 0.328 55 I C 0.644 176.780 176.117 0.032 0.000 1.298 55 I CA 0.103 61.422 61.300 0.032 0.000 1.173 55 I CB 0.527 38.545 38.000 0.031 0.000 1.051 55 I HN 0.481 nan 8.210 nan 0.000 0.409 56 S N 0.922 116.646 115.700 0.039 0.000 2.543 56 S HA 0.633 5.124 4.470 0.035 0.000 0.274 56 S C -1.305 173.323 174.600 0.047 0.000 1.149 56 S CA -0.712 57.510 58.200 0.037 0.000 0.866 56 S CB 1.903 65.122 63.200 0.031 0.000 1.111 56 S HN 0.446 nan 8.310 nan 0.000 0.457 57 R N 2.209 122.738 120.500 0.048 0.000 2.579 57 R HA 0.333 4.694 4.340 0.035 0.000 0.260 57 R C -0.090 176.252 176.300 0.069 0.000 1.103 57 R CA -0.560 55.580 56.100 0.065 0.000 0.942 57 R CB 1.134 31.483 30.300 0.081 0.000 1.251 57 R HN 0.646 nan 8.270 nan 0.000 0.450 58 K N 1.284 121.727 120.400 0.072 0.000 2.097 58 K HA 0.020 4.361 4.320 0.035 0.000 0.205 58 K C -0.152 176.540 176.600 0.153 0.000 1.050 58 K CA 1.963 58.304 56.287 0.090 0.000 0.938 58 K CB 0.105 32.626 32.500 0.035 0.000 0.718 58 K HN 0.606 nan 8.250 nan 0.000 0.442 59 S N -3.576 112.256 115.700 0.221 0.000 2.656 59 S HA 0.040 4.531 4.470 0.035 0.000 0.265 59 S C 0.410 175.084 174.600 0.123 0.000 1.110 59 S CA -0.287 58.001 58.200 0.146 0.000 0.821 59 S CB 0.402 63.675 63.200 0.123 0.000 1.099 59 S HN 0.194 nan 8.310 nan 0.000 0.471 60 T N -1.524 113.053 114.554 0.039 0.000 3.163 60 T HA 0.088 4.459 4.350 0.035 0.000 0.260 60 T C 1.204 175.863 174.700 -0.068 0.000 1.156 60 T CA 1.091 63.192 62.100 0.002 0.000 1.072 60 T CB -0.473 68.389 68.868 -0.009 0.000 0.937 60 T HN 0.727 nan 8.240 nan 0.000 0.528 61 K N 0.036 120.342 120.400 -0.157 0.000 2.365 61 K HA -0.001 4.340 4.320 0.035 0.000 0.199 61 K C -0.680 175.597 176.600 -0.538 0.000 1.045 61 K CA 0.451 56.506 56.287 -0.387 0.000 0.962 61 K CB 0.063 32.230 32.500 -0.555 0.000 0.759 61 K HN 0.488 nan 8.250 nan 0.000 0.469 62 Y N -0.347 119.930 120.300 -0.038 0.000 2.364 62 Y HA 0.372 4.943 4.550 0.034 0.000 0.340 62 Y C 0.159 176.020 175.900 -0.064 0.000 0.975 62 Y CA -0.657 57.403 58.100 -0.067 0.000 1.089 62 Y CB 2.263 40.697 38.460 -0.045 0.000 1.192 62 Y HN -0.216 nan 8.280 nan 0.000 0.454 63 T N 2.680 117.260 114.554 0.043 0.000 2.792 63 T HA 0.628 4.999 4.350 0.035 0.000 0.303 63 T C -2.165 172.516 174.700 -0.032 0.000 1.310 63 T CA -0.565 61.540 62.100 0.008 0.000 1.007 63 T CB 0.888 69.750 68.868 -0.011 0.000 1.335 63 T HN 0.287 nan 8.240 nan 0.000 0.504 64 L N 3.375 124.588 121.223 -0.017 0.000 2.298 64 L HA 0.549 4.910 4.340 0.035 0.000 0.284 64 L C 0.890 177.744 176.870 -0.025 0.000 1.013 64 L CA -0.042 54.784 54.840 -0.023 0.000 0.824 64 L CB 1.222 43.279 42.059 -0.004 0.000 1.221 64 L HN 0.698 nan 8.230 nan 0.000 0.418 65 L N 2.019 123.225 121.223 -0.028 0.000 2.307 65 L HA 0.200 4.560 4.340 0.035 0.000 0.211 65 L C 1.470 178.335 176.870 -0.007 0.000 1.099 65 L CA 0.433 55.262 54.840 -0.018 0.000 0.816 65 L CB -0.181 41.867 42.059 -0.019 0.000 0.952 65 L HN 0.755 nan 8.230 nan 0.000 0.455 66 G N -0.114 108.683 108.800 -0.005 0.000 2.535 66 G HA2 0.184 4.165 3.960 0.035 0.000 0.282 66 G HA3 0.184 4.165 3.960 0.035 0.000 0.282 66 G C -0.333 174.558 174.900 -0.014 0.000 1.350 66 G CA -0.535 44.572 45.100 0.011 0.000 1.039 66 G HN -0.084 nan 8.290 nan 0.000 0.509 67 K N 0.610 121.013 120.400 0.006 0.000 2.262 67 K HA 0.227 4.568 4.320 0.035 0.000 0.282 67 K C 1.213 177.684 176.600 -0.214 0.000 1.066 67 K CA -0.452 55.801 56.287 -0.056 0.000 0.901 67 K CB 1.736 34.297 32.500 0.101 0.000 1.089 67 K HN 0.149 nan 8.250 nan 0.000 0.476 68 V N 3.154 122.878 119.914 -0.316 0.000 2.343 68 V HA -0.311 3.830 4.120 0.035 0.000 0.247 68 V C 2.488 178.041 176.094 -0.902 0.000 1.051 68 V CA 1.823 63.788 62.300 -0.560 0.000 1.036 68 V CB -0.655 30.942 31.823 -0.376 0.000 0.654 68 V HN 0.774 nan 8.190 nan 0.000 0.451 69 Q N 0.005 119.418 119.800 -0.645 0.000 2.248 69 Q HA -0.206 4.154 4.340 0.035 0.000 0.208 69 Q C 1.554 177.171 176.000 -0.638 0.000 0.984 69 Q CA 2.133 57.547 55.803 -0.648 0.000 0.875 69 Q CB -0.485 27.775 28.738 -0.796 0.000 0.910 69 Q HN 0.658 nan 8.270 nan 0.000 0.433 70 F N 0.027 119.846 119.950 -0.218 0.000 2.647 70 F HA 0.446 4.994 4.527 0.034 0.000 0.300 70 F C 1.116 176.871 175.800 -0.074 0.000 1.106 70 F CA -0.166 57.794 58.000 -0.066 0.000 1.313 70 F CB 1.069 40.055 39.000 -0.023 0.000 1.007 70 F HN 0.201 nan 8.300 nan 0.000 0.536 71 G N 1.193 109.827 108.800 -0.277 0.000 2.160 71 G HA2 -0.324 3.657 3.960 0.035 0.000 0.251 71 G HA3 -0.324 3.657 3.960 0.035 0.000 0.251 71 G C -0.105 174.788 174.900 -0.011 0.000 1.008 71 G CA -0.248 44.783 45.100 -0.115 0.000 0.724 71 G HN 0.481 nan 8.290 nan 0.000 0.514 72 E N 0.111 120.268 120.200 -0.071 0.000 1.924 72 E HA 0.395 4.766 4.350 0.035 0.000 0.261 72 E C 1.086 177.648 176.600 -0.064 0.000 1.088 72 E CA 0.117 56.531 56.400 0.024 0.000 0.909 72 E CB 0.716 30.463 29.700 0.079 0.000 1.112 72 E HN 0.687 nan 8.360 nan 0.000 0.425 73 V N -0.441 119.443 119.914 -0.049 0.000 3.006 73 V HA 0.255 4.396 4.120 0.035 0.000 0.357 73 V C 0.262 176.487 176.094 0.219 0.000 1.377 73 V CA -0.720 61.596 62.300 0.026 0.000 1.198 73 V CB 0.488 32.304 31.823 -0.012 0.000 1.216 73 V HN 0.199 nan 8.190 nan 0.000 0.520 74 S N 2.354 118.094 115.700 0.068 0.000 2.537 74 S HA 0.493 4.984 4.470 0.035 0.000 0.286 74 S C -0.293 174.278 174.600 -0.049 0.000 1.299 74 S CA -0.004 58.239 58.200 0.072 0.000 1.067 74 S CB 1.257 64.425 63.200 -0.053 0.000 0.864 74 S HN 0.602 nan 8.310 nan 0.000 0.494 75 L N 4.313 125.304 121.223 -0.387 0.000 2.305 75 L HA 0.403 4.764 4.340 0.035 0.000 0.281 75 L C 0.007 176.603 176.870 -0.456 0.000 1.085 75 L CA 0.433 54.841 54.840 -0.720 0.000 0.813 75 L CB 0.918 41.904 42.059 -1.788 0.000 1.157 75 L HN 0.539 nan 8.230 nan 0.000 0.436 76 T N 6.729 121.118 114.554 -0.274 0.000 2.771 76 T HA 0.570 4.941 4.350 0.035 0.000 0.281 76 T C -0.151 174.443 174.700 -0.175 0.000 0.982 76 T CA -0.079 61.903 62.100 -0.197 0.000 0.978 76 T CB 0.539 69.333 68.868 -0.123 0.000 0.930 76 T HN 0.420 nan 8.240 nan 0.000 0.447 77 I N 2.548 123.003 120.570 -0.191 0.000 2.355 77 I HA 0.290 4.480 4.170 0.035 0.000 0.288 77 I C 0.560 176.561 176.117 -0.192 0.000 0.999 77 I CA -0.634 60.538 61.300 -0.214 0.000 1.163 77 I CB 1.544 39.441 38.000 -0.171 0.000 1.316 77 I HN 0.496 nan 8.210 nan 0.000 0.454 78 S N 4.329 119.895 115.700 -0.223 0.000 2.585 78 S HA 0.055 4.545 4.470 0.035 0.000 0.273 78 S C 0.644 175.163 174.600 -0.135 0.000 1.339 78 S CA -0.108 57.999 58.200 -0.155 0.000 1.028 78 S CB 0.268 63.379 63.200 -0.149 0.000 0.906 78 S HN 0.783 nan 8.310 nan 0.000 0.528 79 N N 1.961 120.611 118.700 -0.083 0.000 2.650 79 N HA -0.169 4.592 4.740 0.035 0.000 0.272 79 N C -0.198 175.282 175.510 -0.050 0.000 1.058 79 N CA 0.866 53.882 53.050 -0.058 0.000 0.765 79 N CB -1.248 37.203 38.487 -0.060 0.000 0.902 79 N HN 0.780 nan 8.380 nan 0.000 0.551 80 T N -0.483 114.052 114.554 -0.031 0.000 2.930 80 T HA 0.397 4.768 4.350 0.035 0.000 0.306 80 T C 0.598 175.303 174.700 0.009 0.000 1.045 80 T CA -0.179 61.913 62.100 -0.012 0.000 1.134 80 T CB 1.169 70.038 68.868 0.002 0.000 0.961 80 T HN 0.635 nan 8.240 nan 0.000 0.545 81 N N 0.928 119.639 118.700 0.019 0.000 2.701 81 N HA 0.399 5.160 4.740 0.035 0.000 0.290 81 N C 0.797 176.332 175.510 0.042 0.000 1.338 81 N CA -1.393 51.673 53.050 0.027 0.000 0.799 81 N CB 1.043 39.542 38.487 0.019 0.000 1.491 81 N HN 0.453 nan 8.380 nan 0.000 0.540 82 R N -0.837 119.686 120.500 0.038 0.000 2.105 82 R HA -0.045 4.315 4.340 0.035 0.000 0.239 82 R C 1.698 178.026 176.300 0.047 0.000 1.135 82 R CA 1.661 57.785 56.100 0.041 0.000 0.967 82 R CB -0.822 29.498 30.300 0.033 0.000 0.861 82 R HN 0.811 nan 8.270 nan 0.000 0.442 83 G N 0.966 109.793 108.800 0.045 0.000 2.535 83 G HA2 -0.206 3.774 3.960 0.035 0.000 0.218 83 G HA3 -0.206 3.774 3.960 0.035 0.000 0.218 83 G C 0.760 175.704 174.900 0.072 0.000 1.122 83 G CA 0.554 45.682 45.100 0.047 0.000 0.769 83 G HN 0.244 nan 8.290 nan 0.000 0.549 84 D N 0.218 120.680 120.400 0.103 0.000 2.347 84 D HA 0.066 4.727 4.640 0.035 0.000 0.213 84 D C 1.309 177.752 176.300 0.237 0.000 0.985 84 D CA 0.174 54.288 54.000 0.190 0.000 0.879 84 D CB 0.198 41.100 40.800 0.171 0.000 0.919 84 D HN 0.103 nan 8.370 nan 0.000 0.526 85 S N -0.361 115.425 115.700 0.142 0.000 2.576 85 S HA 0.443 4.933 4.470 0.035 0.000 0.272 85 S C 0.802 175.473 174.600 0.120 0.000 1.352 85 S CA 0.539 58.820 58.200 0.135 0.000 1.021 85 S CB 1.063 64.309 63.200 0.076 0.000 0.887 85 S HN 0.493 nan 8.310 nan 0.000 0.542 86 G N 0.493 109.375 108.800 0.136 0.000 2.362 86 G HA2 -0.065 3.916 3.960 0.035 0.000 0.517 86 G HA3 -0.065 3.916 3.960 0.035 0.000 0.517 86 G C -1.072 173.908 174.900 0.133 0.000 1.256 86 G CA -0.610 44.536 45.100 0.076 0.000 1.027 86 G HN 0.799 nan 8.290 nan 0.000 0.491 87 V N 0.615 120.559 119.914 0.050 0.000 2.649 87 V HA 0.597 4.738 4.120 0.035 0.000 0.292 87 V C -0.258 175.859 176.094 0.039 0.000 1.055 87 V CA 0.023 62.387 62.300 0.106 0.000 1.023 87 V CB 0.887 32.745 31.823 0.058 0.000 0.992 87 V HN 0.615 nan 8.190 nan 0.000 0.480 88 Y N 1.968 122.350 120.300 0.136 0.000 2.524 88 Y HA 0.552 5.122 4.550 0.034 0.000 0.344 88 Y C 0.137 176.158 175.900 0.201 0.000 1.012 88 Y CA -0.743 57.484 58.100 0.213 0.000 1.068 88 Y CB 1.815 40.477 38.460 0.337 0.000 1.249 88 Y HN 0.702 nan 8.280 nan 0.000 0.468 89 c N 3.100 121.882 118.600 0.303 0.000 2.281 89 c HA 0.677 5.268 4.570 0.035 0.000 0.325 89 c C -0.126 173.856 174.090 -0.179 0.000 1.282 89 c CA -0.820 55.550 56.329 0.069 0.000 1.640 89 c CB -1.109 41.410 42.510 0.015 0.000 2.288 89 c HN 0.942 nan 8.230 nan 0.000 0.507 90 c N 7.682 125.943 118.600 -0.566 0.000 2.295 90 c HA 0.733 5.324 4.570 0.035 0.000 0.331 90 c C -0.025 173.750 174.090 -0.525 0.000 1.280 90 c CA -0.363 55.302 56.329 -1.107 0.000 1.746 90 c CB -0.348 41.277 42.510 -1.475 0.000 2.328 90 c HN 1.022 nan 8.230 nan 0.000 0.521 91 R N 6.725 126.967 120.500 -0.431 0.000 2.422 91 R HA 0.499 4.860 4.340 0.035 0.000 0.307 91 R C -0.912 175.255 176.300 -0.221 0.000 1.004 91 R CA -0.630 55.321 56.100 -0.248 0.000 0.882 91 R CB 0.547 30.746 30.300 -0.167 0.000 1.164 91 R HN 0.730 nan 8.270 nan 0.000 0.489 92 I N 4.082 124.517 120.570 -0.225 0.000 2.379 92 I HA 0.136 4.327 4.170 0.035 0.000 0.290 92 I C 0.347 176.273 176.117 -0.318 0.000 1.063 92 I CA -0.032 61.097 61.300 -0.284 0.000 1.351 92 I CB 1.089 38.804 38.000 -0.475 0.000 1.410 92 I HN 0.579 nan 8.210 nan 0.000 0.505 93 E N 5.369 125.386 120.200 -0.305 0.000 2.229 93 E HA 0.409 4.779 4.350 0.035 0.000 0.283 93 E C -0.853 175.530 176.600 -0.361 0.000 1.030 93 E CA -0.414 55.817 56.400 -0.282 0.000 0.836 93 E CB 1.820 31.387 29.700 -0.221 0.000 1.068 93 E HN 0.297 nan 8.360 nan 0.000 0.401 94 V N 5.162 124.894 119.914 -0.303 0.000 2.495 94 V HA 0.286 4.426 4.120 0.035 0.000 0.298 94 V C -2.213 173.727 176.094 -0.257 0.000 1.031 94 V CA -2.282 59.850 62.300 -0.279 0.000 0.871 94 V CB 1.619 33.318 31.823 -0.207 0.000 0.988 94 V HN 0.598 nan 8.190 nan 0.000 0.432 95 P HA 0.449 nan 4.420 nan 0.000 0.268 95 P C 0.351 177.500 177.300 -0.252 0.000 1.205 95 P CA 1.055 64.002 63.100 -0.256 0.000 0.771 95 P CB 0.507 32.087 31.700 -0.199 0.000 0.858 96 G N 1.078 109.664 108.800 -0.357 0.000 2.498 96 G HA2 -0.081 3.900 3.960 0.035 0.000 0.651 96 G HA3 -0.081 3.900 3.960 0.035 0.000 0.651 96 G C -1.783 172.809 174.900 -0.514 0.000 1.284 96 G CA -1.034 43.860 45.100 -0.344 0.000 0.950 96 G HN 0.400 nan 8.290 nan 0.000 0.511 97 W N -0.577 120.547 121.300 -0.293 0.000 2.520 97 W HA 0.622 5.303 4.660 0.034 0.000 0.323 97 W C 0.433 176.676 176.519 -0.460 0.000 1.062 97 W CA -0.122 56.876 57.345 -0.578 0.000 1.215 97 W CB 0.724 29.596 29.460 -0.979 0.000 1.340 97 W HN 0.769 nan 8.180 nan 0.000 0.516 98 F N 1.457 121.595 119.950 0.313 0.000 3.093 98 F HA -0.365 4.183 4.527 0.034 0.000 0.287 98 F C 0.771 176.616 175.800 0.074 0.000 0.882 98 F CA 0.692 58.793 58.000 0.168 0.000 1.063 98 F CB -2.279 36.805 39.000 0.140 0.000 1.097 98 F HN 0.464 nan 8.300 nan 0.000 0.604 99 N N -1.453 117.327 118.700 0.134 0.000 2.194 99 N HA 0.119 4.879 4.740 0.035 0.000 0.231 99 N C -0.460 175.048 175.510 -0.005 0.000 1.247 99 N CA -0.255 52.831 53.050 0.060 0.000 0.884 99 N CB 0.143 38.644 38.487 0.024 0.000 1.146 99 N HN 0.085 nan 8.380 nan 0.000 0.516 100 D N 0.861 121.247 120.400 -0.023 0.000 2.455 100 D HA 0.036 4.697 4.640 0.035 0.000 0.241 100 D C -0.055 176.207 176.300 -0.063 0.000 1.138 100 D CA 0.083 54.033 54.000 -0.083 0.000 0.877 100 D CB 1.597 42.348 40.800 -0.081 0.000 1.187 100 D HN -0.089 nan 8.370 nan 0.000 0.451 101 V N 4.322 124.171 119.914 -0.109 0.000 2.387 101 V HA 0.069 4.210 4.120 0.035 0.000 0.260 101 V C 0.632 176.679 176.094 -0.079 0.000 1.054 101 V CA -0.104 62.159 62.300 -0.061 0.000 0.967 101 V CB -0.117 31.691 31.823 -0.026 0.000 1.036 101 V HN 0.281 nan 8.190 nan 0.000 0.481 102 K N 5.041 125.412 120.400 -0.048 0.000 2.159 102 K HA 0.677 5.017 4.320 0.035 0.000 0.266 102 K C -0.503 176.069 176.600 -0.046 0.000 0.975 102 K CA -0.801 55.449 56.287 -0.061 0.000 0.865 102 K CB 2.211 34.690 32.500 -0.036 0.000 1.087 102 K HN 0.495 nan 8.250 nan 0.000 0.446 103 K N 2.578 122.934 120.400 -0.074 0.000 2.513 103 K HA 0.231 4.572 4.320 0.035 0.000 0.251 103 K C -1.467 175.120 176.600 -0.023 0.000 0.939 103 K CA -0.560 55.705 56.287 -0.037 0.000 0.793 103 K CB 1.448 33.929 32.500 -0.032 0.000 1.241 103 K HN 0.611 nan 8.250 nan 0.000 0.431 104 N N 1.724 120.442 118.700 0.030 0.000 2.438 104 N HA 0.375 5.135 4.740 0.035 0.000 0.282 104 N C -1.444 174.138 175.510 0.119 0.000 1.037 104 N CA -0.693 52.403 53.050 0.077 0.000 0.942 104 N CB 2.000 40.525 38.487 0.063 0.000 1.136 104 N HN 0.061 nan 8.380 nan 0.000 0.481 105 V N 1.860 121.893 119.914 0.200 0.000 2.483 105 V HA 0.381 4.522 4.120 0.035 0.000 0.297 105 V C -0.068 176.165 176.094 0.231 0.000 1.027 105 V CA -0.811 61.614 62.300 0.209 0.000 0.855 105 V CB 1.484 33.467 31.823 0.267 0.000 0.995 105 V HN 0.633 nan 8.190 nan 0.000 0.424 106 R N 3.674 124.269 120.500 0.158 0.000 2.357 106 R HA 0.651 5.012 4.340 0.035 0.000 0.296 106 R C -1.186 175.191 176.300 0.129 0.000 1.052 106 R CA -0.580 55.611 56.100 0.151 0.000 0.988 106 R CB 1.143 31.500 30.300 0.095 0.000 1.025 106 R HN 0.585 nan 8.270 nan 0.000 0.469 107 L N 3.518 124.839 121.223 0.164 0.000 2.319 107 L HA 0.409 4.769 4.340 0.035 0.000 0.281 107 L C -0.882 176.035 176.870 0.080 0.000 1.005 107 L CA -0.099 54.799 54.840 0.096 0.000 0.828 107 L CB 1.571 43.688 42.059 0.095 0.000 1.227 107 L HN 0.748 nan 8.230 nan 0.000 0.415 108 E N 5.078 125.295 120.200 0.029 0.000 2.191 108 E HA 0.574 4.945 4.350 0.035 0.000 0.274 108 E C -1.692 174.899 176.600 -0.015 0.000 0.948 108 E CA -0.690 55.718 56.400 0.013 0.000 0.802 108 E CB 1.315 31.014 29.700 -0.002 0.000 1.137 108 E HN 0.723 nan 8.360 nan 0.000 0.397 109 L N 3.899 125.120 121.223 -0.004 0.000 2.386 109 L HA 0.593 4.954 4.340 0.035 0.000 0.271 109 L C -0.077 176.791 176.870 -0.004 0.000 0.993 109 L CA -0.786 54.048 54.840 -0.011 0.000 0.819 109 L CB 2.016 44.090 42.059 0.024 0.000 1.294 109 L HN 0.510 nan 8.230 nan 0.000 0.414 110 R N 1.693 122.184 120.500 -0.014 0.000 2.832 110 R HA 0.542 4.902 4.340 0.035 0.000 0.271 110 R C -0.643 175.778 176.300 0.202 0.000 0.996 110 R CA -1.161 54.966 56.100 0.045 0.000 0.977 110 R CB 1.980 32.252 30.300 -0.046 0.000 1.168 110 R HN 0.431 nan 8.270 nan 0.000 0.482 111 R N 0.941 121.550 120.500 0.182 0.000 2.537 111 R HA 0.194 4.555 4.340 0.035 0.000 0.280 111 R C -0.022 176.414 176.300 0.227 0.000 1.058 111 R CA 0.134 56.337 56.100 0.171 0.000 1.057 111 R CB 1.148 31.503 30.300 0.091 0.000 0.973 111 R HN 0.711 nan 8.270 nan 0.000 0.438 112 A N 0.000 122.866 122.820 0.076 0.000 2.254 112 A HA 0.000 4.341 4.320 0.035 0.000 0.244 112 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 112 A CB 0.000 18.867 19.000 -0.222 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486