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 3ccs_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -1.001 114.697 115.700 -0.003 0.000 2.436 2 S HA 0.221 4.691 4.470 -0.000 0.000 0.228 2 S C 0.743 175.342 174.600 -0.003 0.000 1.014 2 S CA 0.949 59.147 58.200 -0.003 0.000 0.950 2 S CB -0.280 62.918 63.200 -0.004 0.000 0.784 2 S HN 0.778 nan 8.310 nan 0.000 0.504 3 S N 0.473 116.171 115.700 -0.003 0.000 2.588 3 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 3 S C -0.938 173.662 174.600 -0.000 0.000 1.130 3 S CA -0.916 57.283 58.200 -0.002 0.000 0.855 3 S CB 1.378 64.576 63.200 -0.004 0.000 1.116 3 S HN 0.095 nan 8.310 nan 0.000 0.472 4 N N 0.640 119.342 118.700 0.003 0.000 2.761 4 N HA 0.368 5.108 4.740 -0.000 0.000 0.317 4 N C 0.187 175.706 175.510 0.015 0.000 1.546 4 N CA -0.095 52.960 53.050 0.008 0.000 1.015 4 N CB 0.144 38.635 38.487 0.006 0.000 1.343 4 N HN 0.880 nan 8.380 nan 0.000 0.504 5 G N 0.193 108.999 108.800 0.009 0.000 2.547 5 G HA2 0.293 4.253 3.960 -0.000 0.000 0.291 5 G HA3 0.293 4.253 3.960 -0.000 0.000 0.291 5 G C -1.417 173.492 174.900 0.015 0.000 1.211 5 G CA -1.052 44.054 45.100 0.010 0.000 0.950 5 G HN 0.146 nan 8.290 nan 0.000 0.504 6 P HA 0.010 nan 4.420 nan 0.000 0.216 6 P C 1.382 178.569 177.300 -0.188 0.000 1.153 6 P CA 0.765 63.814 63.100 -0.085 0.000 0.844 6 P CB 0.153 31.784 31.700 -0.114 0.000 0.787 7 L N -0.762 120.388 121.223 -0.122 0.000 2.688 7 L HA 0.141 4.481 4.340 -0.000 0.000 0.234 7 L C 0.983 177.811 176.870 -0.070 0.000 1.192 7 L CA -0.173 54.601 54.840 -0.111 0.000 0.984 7 L CB -0.639 41.367 42.059 -0.090 0.000 1.232 7 L HN 0.036 nan 8.230 nan 0.000 0.465 8 E N 1.649 121.817 120.200 -0.053 0.000 2.324 8 E HA 0.109 4.459 4.350 -0.000 0.000 0.271 8 E C 0.963 177.544 176.600 -0.031 0.000 1.028 8 E CA 0.662 57.043 56.400 -0.031 0.000 0.890 8 E CB 1.101 30.792 29.700 -0.015 0.000 1.004 8 E HN 0.400 nan 8.360 nan 0.000 0.431 9 G N 3.907 112.691 108.800 -0.026 0.000 2.179 9 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 9 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 9 G C 0.661 175.545 174.900 -0.027 0.000 1.010 9 G CA 0.962 46.049 45.100 -0.021 0.000 0.736 9 G HN 0.644 nan 8.290 nan 0.000 0.513 10 T N -2.757 111.774 114.554 -0.039 0.000 3.145 10 T HA 0.321 4.671 4.350 -0.000 0.000 0.255 10 T C 1.796 176.474 174.700 -0.036 0.000 1.039 10 T CA 0.778 62.851 62.100 -0.046 0.000 0.928 10 T CB 0.370 69.192 68.868 -0.076 0.000 1.029 10 T HN 0.521 nan 8.240 nan 0.000 0.554 11 R N 1.408 121.892 120.500 -0.027 0.000 2.136 11 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 11 R C 2.355 178.645 176.300 -0.017 0.000 1.131 11 R CA 2.384 58.471 56.100 -0.021 0.000 0.937 11 R CB -1.176 29.115 30.300 -0.016 0.000 0.863 11 R HN 0.493 nan 8.270 nan 0.000 0.435 12 G N 1.250 110.043 108.800 -0.013 0.000 2.424 12 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.214 12 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.214 12 G C 1.315 176.212 174.900 -0.005 0.000 1.202 12 G CA 0.976 46.071 45.100 -0.007 0.000 0.793 12 G HN 0.559 nan 8.290 nan 0.000 0.534 13 K N 0.157 120.554 120.400 -0.005 0.000 2.281 13 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 13 K C 1.275 177.870 176.600 -0.008 0.000 1.046 13 K CA 0.987 57.275 56.287 0.002 0.000 0.938 13 K CB -0.274 32.231 32.500 0.009 0.000 0.737 13 K HN 0.337 nan 8.250 nan 0.000 0.458 14 L N 1.190 122.399 121.223 -0.024 0.000 3.108 14 L HA 0.322 4.662 4.340 -0.000 0.000 0.251 14 L C -0.444 176.412 176.870 -0.023 0.000 1.315 14 L CA -0.462 54.357 54.840 -0.035 0.000 1.048 14 L CB 0.237 42.259 42.059 -0.063 0.000 1.432 14 L HN 0.168 nan 8.230 nan 0.000 0.543 15 K N 0.619 121.013 120.400 -0.011 0.000 2.525 15 K HA 0.332 4.652 4.320 -0.000 0.000 0.254 15 K C -0.997 175.603 176.600 0.001 0.000 0.934 15 K CA -0.597 55.686 56.287 -0.007 0.000 0.802 15 K CB 2.268 34.763 32.500 -0.008 0.000 1.295 15 K HN 0.056 nan 8.250 nan 0.000 0.433 16 N N 2.081 120.783 118.700 0.002 0.000 2.530 16 N HA 0.141 4.881 4.740 -0.000 0.000 0.277 16 N C -0.981 174.531 175.510 0.004 0.000 1.168 16 N CA -0.552 52.502 53.050 0.005 0.000 0.979 16 N CB 0.867 39.358 38.487 0.005 0.000 1.141 16 N HN 0.251 nan 8.380 nan 0.000 0.459 17 K N 2.167 122.571 120.400 0.006 0.000 2.295 17 K HA 0.129 4.449 4.320 -0.000 0.000 0.270 17 K C -1.622 174.980 176.600 0.004 0.000 1.011 17 K CA -1.485 54.805 56.287 0.004 0.000 0.953 17 K CB 0.535 33.039 32.500 0.006 0.000 0.956 17 K HN 0.281 nan 8.250 nan 0.000 0.477 18 P HA -0.277 nan 4.420 nan 0.000 0.222 18 P C 0.432 177.733 177.300 0.003 0.000 1.157 18 P CA 1.712 64.813 63.100 0.002 0.000 0.905 18 P CB 0.196 31.897 31.700 0.002 0.000 0.792 19 R N -1.065 119.437 120.500 0.003 0.000 2.280 19 R HA -0.029 4.311 4.340 -0.000 0.000 0.207 19 R C 0.985 177.288 176.300 0.004 0.000 1.043 19 R CA 0.830 56.932 56.100 0.004 0.000 1.006 19 R CB -0.309 29.993 30.300 0.004 0.000 0.885 19 R HN 0.336 nan 8.270 nan 0.000 0.467 20 D N 0.149 120.552 120.400 0.005 0.000 2.349 20 D HA -0.018 4.622 4.640 -0.000 0.000 0.214 20 D C 0.541 176.843 176.300 0.005 0.000 1.063 20 D CA -0.040 53.963 54.000 0.006 0.000 0.847 20 D CB 0.405 41.210 40.800 0.009 0.000 0.933 20 D HN 0.080 nan 8.370 nan 0.000 0.513 21 R N 1.077 121.579 120.500 0.003 0.000 2.905 21 R HA 0.240 4.580 4.340 -0.000 0.000 0.273 21 R C 0.743 177.044 176.300 0.002 0.000 1.033 21 R CA 1.039 57.140 56.100 0.002 0.000 1.182 21 R CB 0.234 30.535 30.300 0.001 0.000 1.097 21 R HN 0.181 nan 8.270 nan 0.000 0.504 22 G N 0.579 109.379 108.800 0.001 0.000 2.828 22 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.463 22 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.463 22 G C -0.706 174.194 174.900 0.000 0.000 1.394 22 G CA -0.247 44.853 45.100 0.001 0.000 0.862 22 G HN 0.668 nan 8.290 nan 0.000 0.540 23 T N 1.442 115.996 114.554 -0.000 0.000 2.934 23 T HA 0.444 4.794 4.350 -0.000 0.000 0.306 23 T C 0.994 175.693 174.700 -0.002 0.000 1.042 23 T CA 0.815 62.914 62.100 -0.001 0.000 1.145 23 T CB 0.666 69.533 68.868 -0.001 0.000 0.982 23 T HN 0.874 nan 8.240 nan 0.000 0.544 24 S N 3.518 119.214 115.700 -0.006 0.000 2.652 24 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 24 S C -2.100 172.496 174.600 -0.007 0.000 1.243 24 S CA -1.161 57.035 58.200 -0.008 0.000 0.999 24 S CB 0.483 63.673 63.200 -0.016 0.000 0.973 24 S HN 0.502 nan 8.310 nan 0.000 0.544 25 P HA 0.241 nan 4.420 nan 0.000 0.271 25 P C -2.058 175.240 177.300 -0.003 0.000 1.220 25 P CA -1.038 62.060 63.100 -0.002 0.000 0.768 25 P CB 0.105 31.805 31.700 0.000 0.000 0.848 26 P HA -0.147 nan 4.420 nan 0.000 0.226 26 P C 1.489 178.791 177.300 0.003 0.000 1.153 26 P CA 0.717 63.817 63.100 0.000 0.000 0.777 26 P CB 0.202 31.902 31.700 0.001 0.000 0.794 27 Q N 1.286 121.087 119.800 0.000 0.000 2.045 27 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 27 Q C 2.181 178.182 176.000 0.001 0.000 0.991 27 Q CA 1.982 57.783 55.803 -0.003 0.000 0.851 27 Q CB -0.562 28.173 28.738 -0.006 0.000 0.911 27 Q HN 0.287 nan 8.270 nan 0.000 0.418 28 R N -0.991 119.516 120.500 0.011 0.000 2.236 28 R HA 0.191 4.531 4.340 -0.000 0.000 0.208 28 R C 1.772 178.106 176.300 0.056 0.000 1.036 28 R CA 0.921 57.042 56.100 0.035 0.000 1.001 28 R CB -0.301 30.024 30.300 0.041 0.000 0.896 28 R HN 0.178 nan 8.270 nan 0.000 0.464 29 A N 1.469 124.307 122.820 0.030 0.000 2.167 29 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 29 A C 1.749 179.375 177.584 0.070 0.000 1.151 29 A CA 0.836 52.894 52.037 0.035 0.000 0.735 29 A CB 0.193 19.197 19.000 0.006 0.000 0.802 29 A HN 0.278 nan 8.150 nan 0.000 0.467 30 V N -3.272 116.678 119.914 0.060 0.000 3.252 30 V HA 0.282 4.402 4.120 -0.000 0.000 0.320 30 V C 0.094 176.215 176.094 0.046 0.000 1.459 30 V CA -0.194 62.142 62.300 0.061 0.000 1.095 30 V CB -0.494 31.345 31.823 0.028 0.000 0.997 30 V HN 0.223 nan 8.190 nan 0.000 0.469 31 E N 2.511 122.726 120.200 0.024 0.000 2.452 31 E HA 0.106 4.456 4.350 -0.000 0.000 0.261 31 E C 0.029 176.517 176.600 -0.187 0.000 0.987 31 E CA 0.537 56.849 56.400 -0.147 0.000 0.926 31 E CB 0.380 29.929 29.700 -0.252 0.000 0.934 31 E HN 0.479 nan 8.360 nan 0.000 0.452 32 E N 3.780 123.815 120.200 -0.275 0.000 2.115 32 E HA 0.211 4.561 4.350 -0.000 0.000 0.282 32 E C -0.743 175.657 176.600 -0.334 0.000 0.987 32 E CA -0.288 56.043 56.400 -0.114 0.000 0.797 32 E CB 0.450 30.135 29.700 -0.025 0.000 1.086 32 E HN 0.343 nan 8.360 nan 0.000 0.397 33 F N 1.041 121.025 119.950 0.055 0.000 2.470 33 F HA 0.298 4.825 4.527 -0.000 0.000 0.329 33 F C 0.547 176.363 175.800 0.027 0.000 1.072 33 F CA -0.805 57.121 58.000 -0.123 0.000 0.989 33 F CB 1.363 40.048 39.000 -0.523 0.000 1.193 33 F HN 0.203 nan 8.300 nan 0.000 0.481 34 D N -0.030 120.476 120.400 0.176 0.000 2.228 34 D HA 0.276 4.916 4.640 -0.000 0.000 0.247 34 D C -1.379 174.985 176.300 0.106 0.000 0.995 34 D CA -0.701 53.377 54.000 0.131 0.000 0.903 34 D CB 0.868 41.711 40.800 0.072 0.000 1.205 34 D HN 0.309 nan 8.370 nan 0.000 0.459 35 D N 0.565 121.023 120.400 0.097 0.000 2.493 35 D HA 0.350 4.990 4.640 -0.000 0.000 0.240 35 D C 1.468 177.788 176.300 0.034 0.000 1.142 35 D CA 0.884 54.924 54.000 0.066 0.000 0.872 35 D CB 0.783 41.617 40.800 0.057 0.000 1.173 35 D HN 0.684 nan 8.370 nan 0.000 0.467 36 G N 1.941 110.749 108.800 0.013 0.000 2.194 36 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 36 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 36 G C 0.314 175.207 174.900 -0.012 0.000 0.987 36 G CA -0.264 44.836 45.100 -0.001 0.000 0.635 36 G HN 0.526 nan 8.290 nan 0.000 0.520 37 E N 0.972 121.166 120.200 -0.009 0.000 2.354 37 E HA 0.367 4.717 4.350 -0.000 0.000 0.269 37 E C 0.019 176.575 176.600 -0.074 0.000 1.036 37 E CA -0.382 56.007 56.400 -0.017 0.000 0.876 37 E CB 0.506 30.230 29.700 0.040 0.000 1.009 37 E HN 0.013 nan 8.360 nan 0.000 0.416 38 K N 2.110 122.460 120.400 -0.084 0.000 2.258 38 K HA 0.260 4.579 4.320 -0.000 0.000 0.284 38 K C -0.465 176.002 176.600 -0.222 0.000 1.051 38 K CA -0.378 55.827 56.287 -0.136 0.000 0.923 38 K CB 1.085 33.518 32.500 -0.112 0.000 1.046 38 K HN 0.345 nan 8.250 nan 0.000 0.474 39 V N -0.137 119.611 119.914 -0.277 0.000 2.709 39 V HA 0.429 4.549 4.120 -0.000 0.000 0.308 39 V C -0.529 175.419 176.094 -0.244 0.000 1.062 39 V CA -1.077 61.007 62.300 -0.360 0.000 0.901 39 V CB 1.417 32.908 31.823 -0.552 0.000 1.003 39 V HN 0.758 nan 8.190 nan 0.000 0.425 40 H N 3.777 122.790 119.070 -0.095 0.000 2.548 40 H HA 0.603 5.159 4.556 0.000 0.000 0.331 40 H C -0.900 174.408 175.328 -0.034 0.000 1.093 40 H CA -0.580 55.436 56.048 -0.052 0.000 1.367 40 H CB 1.670 31.430 29.762 -0.003 0.000 1.455 40 H HN 0.494 nan 8.280 nan 0.000 0.519 41 L N 3.980 125.257 121.223 0.090 0.000 2.257 41 L HA 0.299 4.639 4.340 -0.000 0.000 0.290 41 L C -0.198 176.857 176.870 0.309 0.000 1.044 41 L CA -0.149 54.741 54.840 0.084 0.000 0.810 41 L CB 0.658 42.480 42.059 -0.394 0.000 1.193 41 L HN 0.507 nan 8.230 nan 0.000 0.425 42 K N 3.775 124.456 120.400 0.468 0.000 2.553 42 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 42 K C -1.165 175.634 176.600 0.331 0.000 0.953 42 K CA -0.316 56.198 56.287 0.377 0.000 0.800 42 K CB 1.144 33.770 32.500 0.209 0.000 1.243 42 K HN 0.409 nan 8.250 nan 0.000 0.435 43 I N 2.557 123.216 120.570 0.149 0.000 2.529 43 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 43 I C -0.003 176.221 176.117 0.178 0.000 1.082 43 I CA -0.278 61.046 61.300 0.041 0.000 1.406 43 I CB 0.922 38.735 38.000 -0.310 0.000 1.405 43 I HN 0.622 nan 8.210 nan 0.000 0.548 44 D N 8.566 129.160 120.400 0.323 0.000 2.380 44 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 44 D C -1.722 174.634 176.300 0.093 0.000 1.154 44 D CA -2.302 51.762 54.000 0.105 0.000 0.859 44 D CB 1.574 42.348 40.800 -0.044 0.000 1.045 44 D HN 0.150 nan 8.370 nan 0.000 0.495 45 P HA -0.141 nan 4.420 nan 0.000 0.217 45 P C 1.100 178.412 177.300 0.020 0.000 1.148 45 P CA 1.026 64.138 63.100 0.019 0.000 0.834 45 P CB 0.356 32.060 31.700 0.008 0.000 0.783 46 S N -1.227 114.485 115.700 0.019 0.000 2.383 46 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 46 S C 0.974 175.584 174.600 0.017 0.000 1.026 46 S CA 0.658 58.865 58.200 0.011 0.000 0.981 46 S CB -0.581 62.620 63.200 0.002 0.000 0.818 46 S HN -0.045 nan 8.310 nan 0.000 0.472 47 V N 3.940 123.872 119.914 0.030 0.000 2.408 47 V HA 0.162 4.282 4.120 -0.000 0.000 0.267 47 V C -1.635 174.529 176.094 0.115 0.000 1.047 47 V CA -1.443 60.886 62.300 0.048 0.000 0.937 47 V CB 1.008 32.807 31.823 -0.041 0.000 0.999 47 V HN 0.176 nan 8.190 nan 0.000 0.472 48 P HA -0.020 nan 4.420 nan 0.000 0.212 48 P C 0.323 177.648 177.300 0.041 0.000 1.180 48 P CA 0.792 63.914 63.100 0.038 0.000 0.902 48 P CB 0.206 31.918 31.700 0.020 0.000 0.778 49 N N -1.248 117.491 118.700 0.065 0.000 2.408 49 N HA 0.361 5.101 4.740 -0.000 0.000 0.260 49 N C 1.175 176.765 175.510 0.134 0.000 1.242 49 N CA 0.865 53.953 53.050 0.064 0.000 0.959 49 N CB -0.455 38.062 38.487 0.050 0.000 1.201 49 N HN 0.240 nan 8.380 nan 0.000 0.511 50 G N -0.164 108.685 108.800 0.082 0.000 2.143 50 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 50 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 50 G C -0.045 174.850 174.900 -0.009 0.000 0.991 50 G CA 0.034 45.207 45.100 0.122 0.000 0.689 50 G HN 0.527 nan 8.290 nan 0.000 0.522 51 R N -0.608 119.747 120.500 -0.242 0.000 2.500 51 R HA 0.622 4.962 4.340 -0.000 0.000 0.275 51 R C 0.729 176.869 176.300 -0.267 0.000 1.051 51 R CA -0.221 55.519 56.100 -0.600 0.000 1.088 51 R CB 0.448 30.384 30.300 -0.606 0.000 1.063 51 R HN 0.364 nan 8.270 nan 0.000 0.511 52 F N -1.626 118.264 119.950 -0.101 0.000 2.461 52 F HA 0.315 4.842 4.527 -0.000 0.000 0.332 52 F C 0.583 176.425 175.800 0.069 0.000 1.073 52 F CA -1.300 56.741 58.000 0.069 0.000 1.017 52 F CB 0.176 39.271 39.000 0.158 0.000 1.301 52 F HN 0.319 nan 8.300 nan 0.000 0.492 53 H N 2.337 121.642 119.070 0.392 0.000 2.975 53 H HA 0.123 4.679 4.556 -0.000 0.000 0.303 53 H C -1.839 173.535 175.328 0.076 0.000 1.023 53 H CA -1.258 54.837 56.048 0.079 0.000 1.473 53 H CB 1.270 30.964 29.762 -0.115 0.000 1.498 53 H HN 0.302 nan 8.280 nan 0.000 0.549 54 P HA -0.267 nan 4.420 nan 0.000 0.222 54 P C 1.503 178.810 177.300 0.012 0.000 1.154 54 P CA 1.836 64.859 63.100 -0.130 0.000 0.874 54 P CB -0.031 31.498 31.700 -0.286 0.000 0.787 55 R N -1.420 119.051 120.500 -0.049 0.000 2.249 55 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 55 R C 0.812 177.043 176.300 -0.115 0.000 1.121 55 R CA 1.029 57.060 56.100 -0.115 0.000 0.997 55 R CB -0.478 29.698 30.300 -0.207 0.000 0.867 55 R HN 0.158 nan 8.270 nan 0.000 0.465 56 F N 0.224 120.306 119.950 0.220 0.000 2.641 56 F HA 0.240 4.767 4.527 0.000 0.000 0.302 56 F C 0.038 175.823 175.800 -0.026 0.000 1.098 56 F CA -1.179 56.830 58.000 0.016 0.000 1.318 56 F CB -0.153 38.741 39.000 -0.178 0.000 1.035 56 F HN -0.214 nan 8.300 nan 0.000 0.551 57 D N 0.121 120.732 120.400 0.351 0.000 2.424 57 D HA 0.386 5.026 4.640 -0.000 0.000 0.244 57 D C 1.393 177.780 176.300 0.145 0.000 1.134 57 D CA 1.380 55.569 54.000 0.316 0.000 0.881 57 D CB 1.010 41.957 40.800 0.246 0.000 1.191 57 D HN 0.415 nan 8.370 nan 0.000 0.445 58 G N 2.075 110.936 108.800 0.101 0.000 2.176 58 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 58 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 58 G C 0.531 175.434 174.900 0.004 0.000 0.986 58 G CA -0.239 44.881 45.100 0.034 0.000 0.643 58 G HN 0.472 nan 8.290 nan 0.000 0.522 59 Q N 0.111 119.903 119.800 -0.014 0.000 2.396 59 Q HA 0.575 4.915 4.340 -0.000 0.000 0.221 59 Q C -0.115 175.877 176.000 -0.014 0.000 1.025 59 Q CA 0.758 56.532 55.803 -0.048 0.000 0.946 59 Q CB 0.855 29.508 28.738 -0.142 0.000 1.224 59 Q HN 0.234 nan 8.270 nan 0.000 0.539 60 T N 0.757 115.303 114.554 -0.013 0.000 3.298 60 T HA 0.345 4.695 4.350 -0.000 0.000 0.318 60 T C 0.078 174.745 174.700 -0.055 0.000 1.165 60 T CA -0.407 61.718 62.100 0.043 0.000 1.557 60 T CB 0.539 69.501 68.868 0.157 0.000 0.898 60 T HN 0.649 nan 8.240 nan 0.000 0.585 61 G N 1.038 109.766 108.800 -0.119 0.000 2.508 61 G HA2 0.561 4.521 3.960 -0.000 0.000 0.278 61 G HA3 0.561 4.521 3.960 -0.000 0.000 0.278 61 G C -0.533 174.290 174.900 -0.129 0.000 1.389 61 G CA -0.345 44.673 45.100 -0.137 0.000 1.050 61 G HN 0.428 nan 8.290 nan 0.000 0.522 62 T N 0.068 114.552 114.554 -0.117 0.000 2.840 62 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 62 T C -0.089 174.557 174.700 -0.090 0.000 0.991 62 T CA -0.319 61.723 62.100 -0.097 0.000 0.964 62 T CB 1.618 70.447 68.868 -0.066 0.000 0.954 62 T HN 0.348 nan 8.240 nan 0.000 0.438 63 V N 4.313 124.166 119.914 -0.101 0.000 2.493 63 V HA 0.082 4.202 4.120 -0.000 0.000 0.292 63 V C 1.004 177.102 176.094 0.006 0.000 1.016 63 V CA 0.428 62.693 62.300 -0.057 0.000 1.097 63 V CB 0.211 31.986 31.823 -0.079 0.000 0.947 63 V HN 0.863 nan 8.190 nan 0.000 0.479 64 E N 3.310 123.527 120.200 0.028 0.000 2.583 64 E HA 0.389 4.739 4.350 -0.000 0.000 0.213 64 E C 0.695 177.327 176.600 0.053 0.000 0.989 64 E CA 0.586 57.003 56.400 0.029 0.000 0.991 64 E CB 1.473 31.175 29.700 0.004 0.000 1.040 64 E HN 0.926 nan 8.360 nan 0.000 0.481 65 G N 1.655 110.513 108.800 0.098 0.000 2.359 65 G HA2 0.205 4.165 3.960 -0.000 0.000 0.293 65 G HA3 0.205 4.165 3.960 -0.000 0.000 0.293 65 G C -1.670 173.299 174.900 0.114 0.000 1.300 65 G CA -0.755 44.401 45.100 0.092 0.000 0.888 65 G HN 0.045 nan 8.290 nan 0.000 0.541 66 K N -0.951 119.466 120.400 0.028 0.000 2.498 66 K HA 0.742 5.062 4.320 -0.000 0.000 0.254 66 K C -0.924 175.639 176.600 -0.062 0.000 0.933 66 K CA -0.937 55.310 56.287 -0.067 0.000 0.806 66 K CB 2.686 35.008 32.500 -0.297 0.000 1.301 66 K HN 0.547 nan 8.250 nan 0.000 0.432 67 Q N 1.933 121.699 119.800 -0.057 0.000 2.400 67 Q HA 0.389 4.729 4.340 -0.000 0.000 0.255 67 Q C 0.280 176.249 176.000 -0.051 0.000 1.008 67 Q CA 0.656 56.439 55.803 -0.034 0.000 0.841 67 Q CB 1.032 29.767 28.738 -0.006 0.000 1.220 67 Q HN 0.968 nan 8.270 nan 0.000 0.474 68 G N 3.678 112.447 108.800 -0.053 0.000 2.543 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.286 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.286 68 G C 0.288 175.131 174.900 -0.095 0.000 1.153 68 G CA 0.307 45.376 45.100 -0.052 0.000 0.968 68 G HN 0.674 nan 8.290 nan 0.000 0.544 69 D N 1.547 121.891 120.400 -0.093 0.000 2.388 69 D HA 0.442 5.082 4.640 -0.000 0.000 0.208 69 D C 1.654 177.824 176.300 -0.217 0.000 1.035 69 D CA 0.954 54.871 54.000 -0.139 0.000 0.875 69 D CB 0.057 40.821 40.800 -0.061 0.000 0.984 69 D HN 0.816 nan 8.370 nan 0.000 0.508 70 A N 0.282 123.032 122.820 -0.116 0.000 2.425 70 A HA 0.299 4.619 4.320 -0.000 0.000 0.242 70 A C -0.504 176.993 177.584 -0.145 0.000 1.077 70 A CA 0.014 52.024 52.037 -0.045 0.000 0.781 70 A CB 0.104 19.128 19.000 0.040 0.000 1.020 70 A HN 0.020 nan 8.150 nan 0.000 0.494 71 Y N 0.080 120.419 120.300 0.066 0.000 2.432 71 Y HA 0.431 4.981 4.550 -0.000 0.000 0.322 71 Y C 0.642 176.554 175.900 0.019 0.000 1.246 71 Y CA -0.084 58.039 58.100 0.039 0.000 1.268 71 Y CB 1.503 39.970 38.460 0.013 0.000 1.276 71 Y HN 0.495 nan 8.280 nan 0.000 0.499 72 K N 1.920 122.434 120.400 0.190 0.000 2.449 72 K HA 0.490 4.810 4.320 -0.000 0.000 0.257 72 K C -1.629 175.001 176.600 0.050 0.000 0.989 72 K CA -0.485 55.853 56.287 0.086 0.000 0.916 72 K CB 1.577 34.108 32.500 0.052 0.000 1.136 72 K HN 0.296 nan 8.250 nan 0.000 0.439 73 V N 2.781 122.691 119.914 -0.006 0.000 2.435 73 V HA 0.183 4.303 4.120 -0.000 0.000 0.290 73 V C -0.450 175.578 176.094 -0.111 0.000 1.030 73 V CA -0.875 61.379 62.300 -0.076 0.000 0.881 73 V CB 1.719 33.463 31.823 -0.131 0.000 0.983 73 V HN 0.609 nan 8.190 nan 0.000 0.445 74 D N 4.782 125.118 120.400 -0.106 0.000 2.232 74 D HA 0.612 5.252 4.640 -0.000 0.000 0.242 74 D C -0.021 176.189 176.300 -0.149 0.000 1.093 74 D CA 0.091 54.020 54.000 -0.118 0.000 0.845 74 D CB 1.590 42.342 40.800 -0.081 0.000 1.124 74 D HN 0.567 nan 8.370 nan 0.000 0.467 75 I N -2.076 118.377 120.570 -0.195 0.000 3.294 75 I HA 0.722 4.892 4.170 -0.000 0.000 0.311 75 I C -1.000 175.013 176.117 -0.174 0.000 1.111 75 I CA -1.191 59.984 61.300 -0.208 0.000 0.976 75 I CB 1.975 39.780 38.000 -0.325 0.000 1.260 75 I HN -0.043 nan 8.210 nan 0.000 0.474 76 V N 1.924 121.752 119.914 -0.142 0.000 2.398 76 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 76 V C -1.085 174.967 176.094 -0.069 0.000 1.014 76 V CA -0.290 61.953 62.300 -0.095 0.000 0.838 76 V CB 1.081 32.868 31.823 -0.060 0.000 1.018 76 V HN 0.729 nan 8.190 nan 0.000 0.432 77 D N 3.891 124.257 120.400 -0.057 0.000 2.352 77 D HA 0.448 5.088 4.640 -0.000 0.000 0.245 77 D C 1.120 177.434 176.300 0.024 0.000 1.224 77 D CA 1.681 55.697 54.000 0.026 0.000 0.879 77 D CB 1.404 42.269 40.800 0.109 0.000 1.057 77 D HN 0.767 nan 8.370 nan 0.000 0.491 78 G N 4.108 112.923 108.800 0.025 0.000 3.181 78 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.322 78 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.322 78 G C 0.891 175.793 174.900 0.002 0.000 1.246 78 G CA 0.580 45.689 45.100 0.016 0.000 0.989 78 G HN 0.828 nan 8.290 nan 0.000 0.607 79 G N -0.081 108.719 108.800 0.000 0.000 3.146 79 G HA2 0.471 4.431 3.960 -0.000 0.000 0.238 79 G HA3 0.471 4.431 3.960 -0.000 0.000 0.238 79 G C 0.441 175.334 174.900 -0.012 0.000 1.022 79 G CA 1.144 46.239 45.100 -0.007 0.000 0.880 79 G HN 0.764 nan 8.290 nan 0.000 0.533 80 K N 2.232 122.627 120.400 -0.010 0.000 2.312 80 K HA 0.323 4.643 4.320 -0.000 0.000 0.287 80 K C 0.029 176.608 176.600 -0.035 0.000 1.062 80 K CA -0.218 56.060 56.287 -0.014 0.000 0.934 80 K CB 0.351 32.851 32.500 -0.000 0.000 1.027 80 K HN 0.163 nan 8.250 nan 0.000 0.478 81 E N 3.799 123.974 120.200 -0.042 0.000 2.331 81 E HA 0.203 4.553 4.350 -0.000 0.000 0.272 81 E C -0.722 175.831 176.600 -0.078 0.000 1.036 81 E CA -0.280 56.082 56.400 -0.064 0.000 0.864 81 E CB 1.153 30.822 29.700 -0.051 0.000 1.035 81 E HN 0.419 nan 8.360 nan 0.000 0.408 82 K N 1.240 121.564 120.400 -0.126 0.000 2.498 82 K HA 0.338 4.658 4.320 -0.000 0.000 0.254 82 K C -1.170 175.335 176.600 -0.158 0.000 0.933 82 K CA -0.656 55.545 56.287 -0.144 0.000 0.806 82 K CB 2.340 34.711 32.500 -0.216 0.000 1.301 82 K HN 0.300 nan 8.250 nan 0.000 0.432 83 T N 2.621 117.112 114.554 -0.106 0.000 2.767 83 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 83 T C -0.066 174.587 174.700 -0.079 0.000 0.973 83 T CA -0.461 61.589 62.100 -0.084 0.000 0.996 83 T CB 0.320 69.164 68.868 -0.039 0.000 0.927 83 T HN 0.308 nan 8.240 nan 0.000 0.456 84 I N 4.179 124.695 120.570 -0.090 0.000 2.362 84 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 84 I C -0.287 175.852 176.117 0.038 0.000 0.994 84 I CA -1.018 60.256 61.300 -0.043 0.000 1.158 84 I CB 1.487 39.400 38.000 -0.144 0.000 1.315 84 I HN 0.362 nan 8.210 nan 0.000 0.451 85 I N 7.355 127.978 120.570 0.088 0.000 2.337 85 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 85 I C -0.066 176.151 176.117 0.167 0.000 1.046 85 I CA -0.085 61.280 61.300 0.108 0.000 1.324 85 I CB 0.961 39.015 38.000 0.089 0.000 1.409 85 I HN 0.234 nan 8.210 nan 0.000 0.494 86 V N 6.928 126.959 119.914 0.196 0.000 2.777 86 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 86 V C 0.147 176.420 176.094 0.298 0.000 1.112 86 V CA -0.409 62.053 62.300 0.270 0.000 0.917 86 V CB 2.444 34.486 31.823 0.365 0.000 1.018 86 V HN 0.917 nan 8.190 nan 0.000 0.426 87 T N 3.872 118.613 114.554 0.311 0.000 2.868 87 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 87 T C 1.474 176.378 174.700 0.340 0.000 1.028 87 T CA 0.215 62.500 62.100 0.309 0.000 1.059 87 T CB 1.518 70.528 68.868 0.237 0.000 0.991 87 T HN 1.528 nan 8.240 nan 0.000 0.531 88 A N 1.473 124.519 122.820 0.377 0.000 1.986 88 A HA 0.066 4.386 4.320 -0.000 0.000 0.220 88 A C 2.648 180.350 177.584 0.197 0.000 1.171 88 A CA 1.937 54.202 52.037 0.380 0.000 0.640 88 A CB -1.583 17.693 19.000 0.459 0.000 0.811 88 A HN 1.326 nan 8.150 nan 0.000 0.451 89 A N -1.145 121.708 122.820 0.054 0.000 2.032 89 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 89 A C 1.603 178.975 177.584 -0.354 0.000 1.165 89 A CA 1.567 53.484 52.037 -0.200 0.000 0.645 89 A CB -0.718 18.053 19.000 -0.382 0.000 0.807 89 A HN 0.724 nan 8.150 nan 0.000 0.453 90 H N -1.710 117.433 119.070 0.122 0.000 2.469 90 H HA 0.492 5.048 4.556 -0.000 0.000 0.286 90 H C -0.727 174.707 175.328 0.176 0.000 1.106 90 H CA -0.108 56.021 56.048 0.136 0.000 1.055 90 H CB -0.085 29.739 29.762 0.102 0.000 1.618 90 H HN 0.300 nan 8.280 nan 0.000 0.559 91 L N 1.285 122.602 121.223 0.157 0.000 2.388 91 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 91 L C -0.229 176.700 176.870 0.097 0.000 0.998 91 L CA -0.990 53.860 54.840 0.017 0.000 0.817 91 L CB 2.277 44.135 42.059 -0.335 0.000 1.338 91 L HN -0.078 nan 8.230 nan 0.000 0.414 92 R N 1.683 122.221 120.500 0.063 0.000 2.673 92 R HA 0.482 4.822 4.340 -0.000 0.000 0.281 92 R C -0.885 175.446 176.300 0.053 0.000 0.991 92 R CA -0.946 55.245 56.100 0.151 0.000 0.896 92 R CB 2.305 32.709 30.300 0.173 0.000 1.201 92 R HN 0.570 nan 8.270 nan 0.000 0.457 93 R N 1.427 122.014 120.500 0.145 0.000 2.442 93 R HA 0.042 4.382 4.340 -0.000 0.000 0.291 93 R C 0.358 176.561 176.300 -0.162 0.000 1.069 93 R CA 0.043 56.167 56.100 0.040 0.000 1.022 93 R CB 0.788 31.144 30.300 0.093 0.000 0.976 93 R HN 0.458 nan 8.270 nan 0.000 0.443 94 Q N 2.804 122.403 119.800 -0.336 0.000 2.327 94 Q HA 0.030 4.370 4.340 -0.000 0.000 0.254 94 Q C -0.632 175.321 176.000 -0.077 0.000 0.952 94 Q CA 0.037 55.613 55.803 -0.378 0.000 0.884 94 Q CB 0.747 29.256 28.738 -0.382 0.000 1.224 94 Q HN 0.566 nan 8.270 nan 0.000 0.422 95 E N 0.000 120.218 120.200 0.030 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.423 56.400 0.039 0.000 0.976 95 E CB 0.000 29.709 29.700 0.015 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440