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 1mu4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKSIMGL DATA SEQUENCE MSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEVLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 1.963 121.878 119.914 0.001 0.000 2.876 2 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 2 V C -1.087 175.008 176.094 0.001 0.000 1.085 2 V CA -0.546 61.755 62.300 0.001 0.000 0.945 2 V CB 2.112 33.936 31.823 0.001 0.000 1.017 2 V HN 0.935 nan 8.190 nan 0.000 0.428 3 Q N 2.134 121.935 119.800 0.001 0.000 2.456 3 Q HA 0.725 5.065 4.340 -0.000 0.000 0.283 3 Q C -1.491 174.510 176.000 0.001 0.000 1.084 3 Q CA -0.745 55.059 55.803 0.002 0.000 0.801 3 Q CB 3.238 31.977 28.738 0.002 0.000 1.434 3 Q HN 0.862 nan 8.270 nan 0.000 0.419 4 Q N 0.877 120.678 119.800 0.002 0.000 2.352 4 Q HA 0.308 4.648 4.340 -0.000 0.000 0.270 4 Q C -1.905 174.096 176.000 0.002 0.000 1.006 4 Q CA -0.547 55.257 55.803 0.002 0.000 0.880 4 Q CB 2.510 31.249 28.738 0.002 0.000 1.392 4 Q HN 0.502 nan 8.270 nan 0.000 0.401 5 K N 2.529 122.930 120.400 0.002 0.000 2.258 5 K HA 0.473 4.793 4.320 -0.000 0.000 0.284 5 K C -0.675 175.927 176.600 0.002 0.000 1.051 5 K CA -0.364 55.924 56.287 0.002 0.000 0.923 5 K CB 0.837 33.338 32.500 0.002 0.000 1.046 5 K HN 0.439 nan 8.250 nan 0.000 0.474 6 V N 0.313 120.228 119.914 0.002 0.000 2.962 6 V HA 0.478 4.598 4.120 -0.000 0.000 0.313 6 V C -0.772 175.324 176.094 0.002 0.000 1.099 6 V CA -1.063 61.238 62.300 0.002 0.000 0.971 6 V CB 1.745 33.569 31.823 0.002 0.000 1.028 6 V HN 0.850 nan 8.190 nan 0.000 0.430 7 E N 1.698 121.899 120.200 0.002 0.000 2.200 7 E HA 0.489 4.839 4.350 -0.000 0.000 0.283 7 E C -1.011 175.591 176.600 0.003 0.000 1.015 7 E CA -0.691 55.711 56.400 0.002 0.000 0.819 7 E CB 1.850 31.551 29.700 0.002 0.000 1.081 7 E HN 0.713 nan 8.360 nan 0.000 0.397 8 V N 6.703 126.619 119.914 0.003 0.000 2.415 8 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 8 V C 1.168 177.264 176.094 0.004 0.000 1.042 8 V CA 0.370 62.673 62.300 0.004 0.000 1.000 8 V CB 0.488 32.314 31.823 0.004 0.000 1.015 8 V HN 0.739 nan 8.190 nan 0.000 0.478 9 R N 3.477 123.979 120.500 0.004 0.000 2.397 9 R HA 0.331 4.671 4.340 -0.000 0.000 0.241 9 R C 0.149 176.451 176.300 0.004 0.000 0.914 9 R CA -0.223 55.879 56.100 0.004 0.000 1.071 9 R CB 0.332 30.634 30.300 0.003 0.000 1.116 9 R HN 0.528 nan 8.270 nan 0.000 0.524 10 L N 1.561 122.786 121.223 0.004 0.000 2.464 10 L HA 0.135 4.475 4.340 -0.000 0.000 0.264 10 L C 0.473 177.346 176.870 0.006 0.000 1.199 10 L CA -0.067 54.776 54.840 0.005 0.000 0.818 10 L CB 0.341 42.403 42.059 0.005 0.000 1.102 10 L HN -0.128 nan 8.230 nan 0.000 0.473 11 K N 0.698 121.102 120.400 0.006 0.000 2.326 11 K HA 0.237 4.556 4.320 -0.000 0.000 0.275 11 K C -0.074 176.531 176.600 0.008 0.000 1.018 11 K CA -0.189 56.102 56.287 0.007 0.000 0.962 11 K CB 0.788 33.292 32.500 0.006 0.000 0.953 11 K HN 0.691 nan 8.250 nan 0.000 0.475 12 T N -1.328 113.232 114.554 0.010 0.000 2.930 12 T HA 0.803 5.153 4.350 -0.000 0.000 0.290 12 T C 0.142 174.851 174.700 0.015 0.000 1.052 12 T CA -0.916 61.192 62.100 0.012 0.000 1.017 12 T CB 2.108 70.984 68.868 0.013 0.000 1.137 12 T HN 0.655 nan 8.240 nan 0.000 0.511 13 G N 0.013 108.824 108.800 0.018 0.000 2.600 13 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 13 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 13 G C -1.249 173.669 174.900 0.031 0.000 1.408 13 G CA -1.270 43.844 45.100 0.023 0.000 0.782 13 G HN 0.921 nan 8.290 nan 0.000 0.482 14 L N 1.105 122.352 121.223 0.041 0.000 2.514 14 L HA 0.104 4.444 4.340 -0.000 0.000 0.280 14 L C 1.108 178.009 176.870 0.051 0.000 1.223 14 L CA 0.035 54.911 54.840 0.059 0.000 0.864 14 L CB 0.353 42.465 42.059 0.088 0.000 1.118 14 L HN 0.480 nan 8.230 nan 0.000 0.494 15 Q N 1.302 121.135 119.800 0.054 0.000 2.443 15 Q HA 0.126 4.466 4.340 -0.000 0.000 0.232 15 Q C 1.076 177.110 176.000 0.056 0.000 1.026 15 Q CA 0.099 55.930 55.803 0.047 0.000 0.924 15 Q CB 0.956 29.719 28.738 0.042 0.000 1.256 15 Q HN 0.833 nan 8.270 nan 0.000 0.519 16 A N 1.775 124.622 122.820 0.044 0.000 1.883 16 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 16 A C 2.013 179.633 177.584 0.060 0.000 1.186 16 A CA 2.037 54.101 52.037 0.044 0.000 0.624 16 A CB -0.442 18.576 19.000 0.031 0.000 0.822 16 A HN 0.849 nan 8.150 nan 0.000 0.444 17 R N -0.209 120.328 120.500 0.062 0.000 2.070 17 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 17 R C -0.823 175.549 176.300 0.120 0.000 1.137 17 R CA 1.864 58.009 56.100 0.074 0.000 0.945 17 R CB -1.218 29.120 30.300 0.062 0.000 0.845 17 R HN 0.367 nan 8.270 nan 0.000 0.430 18 P HA -0.079 nan 4.420 nan 0.000 0.216 18 P C 0.729 178.222 177.300 0.321 0.000 1.150 18 P CA 1.898 65.144 63.100 0.244 0.000 0.837 18 P CB -0.054 31.750 31.700 0.173 0.000 0.786 19 A N 0.028 122.974 122.820 0.210 0.000 1.898 19 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 19 A C 2.323 179.991 177.584 0.140 0.000 1.181 19 A CA 1.964 54.107 52.037 0.176 0.000 0.620 19 A CB -1.591 17.454 19.000 0.076 0.000 0.819 19 A HN 0.180 nan 8.150 nan 0.000 0.442 20 A N -0.152 122.727 122.820 0.098 0.000 1.908 20 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 20 A C 2.164 179.777 177.584 0.048 0.000 1.181 20 A CA 1.569 53.640 52.037 0.058 0.000 0.627 20 A CB -0.626 18.399 19.000 0.043 0.000 0.818 20 A HN 0.478 nan 8.150 nan 0.000 0.445 21 L N -2.178 119.085 121.223 0.066 0.000 2.093 21 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 21 L C 2.476 179.204 176.870 -0.236 0.000 1.085 21 L CA 1.123 55.939 54.840 -0.040 0.000 0.755 21 L CB -0.544 41.544 42.059 0.048 0.000 0.904 21 L HN 0.438 nan 8.230 nan 0.000 0.435 22 F N 0.629 120.380 119.950 -0.331 0.000 2.095 22 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 22 F C 2.332 178.003 175.800 -0.215 0.000 1.104 22 F CA 1.427 59.188 58.000 -0.399 0.000 1.232 22 F CB -0.542 38.474 39.000 0.026 0.000 0.987 22 F HN -0.255 nan 8.300 nan 0.000 0.475 23 V N 0.349 120.368 119.914 0.174 0.000 2.343 23 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 23 V C 2.378 178.488 176.094 0.027 0.000 1.051 23 V CA 2.219 64.558 62.300 0.066 0.000 1.036 23 V CB -0.810 31.014 31.823 0.001 0.000 0.654 23 V HN 0.387 nan 8.190 nan 0.000 0.451 24 Q N -0.514 119.277 119.800 -0.016 0.000 2.135 24 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 24 Q C 2.294 178.254 176.000 -0.066 0.000 0.981 24 Q CA 1.891 57.665 55.803 -0.048 0.000 0.856 24 Q CB -0.154 28.547 28.738 -0.061 0.000 0.902 24 Q HN 0.711 nan 8.270 nan 0.000 0.425 25 E N 0.186 120.334 120.200 -0.087 0.000 2.076 25 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 25 E C 1.988 178.638 176.600 0.083 0.000 0.979 25 E CA 0.744 57.104 56.400 -0.066 0.000 0.807 25 E CB -0.069 29.530 29.700 -0.169 0.000 0.761 25 E HN 0.316 nan 8.360 nan 0.000 0.454 26 A N 1.677 124.601 122.820 0.174 0.000 1.972 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 26 A C 1.713 179.412 177.584 0.191 0.000 1.169 26 A CA 1.471 53.685 52.037 0.295 0.000 0.635 26 A CB -0.700 18.459 19.000 0.264 0.000 0.810 26 A HN 0.205 nan 8.150 nan 0.000 0.446 27 N N -0.759 117.968 118.700 0.044 0.000 2.453 27 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 27 N C 1.529 176.975 175.510 -0.107 0.000 1.041 27 N CA 0.458 53.495 53.050 -0.021 0.000 0.900 27 N CB -0.108 38.355 38.487 -0.039 0.000 0.961 27 N HN 0.455 nan 8.380 nan 0.000 0.443 28 R N -0.246 120.097 120.500 -0.261 0.000 2.316 28 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 28 R C -0.465 175.425 176.300 -0.683 0.000 1.029 28 R CA 0.483 56.271 56.100 -0.520 0.000 1.018 28 R CB 0.057 29.910 30.300 -0.746 0.000 0.888 28 R HN 0.107 nan 8.270 nan 0.000 0.471 29 F N -1.155 118.782 119.950 -0.021 0.000 2.492 29 F HA 0.167 4.694 4.527 0.000 0.000 0.327 29 F C 1.646 177.431 175.800 -0.024 0.000 1.079 29 F CA -1.021 56.967 58.000 -0.019 0.000 0.967 29 F CB 1.557 40.548 39.000 -0.015 0.000 1.169 29 F HN -0.173 nan 8.300 nan 0.000 0.472 30 T N -2.950 111.702 114.554 0.164 0.000 3.067 30 T HA 0.061 4.411 4.350 -0.000 0.000 0.257 30 T C 0.805 175.547 174.700 0.071 0.000 1.105 30 T CA 0.143 62.292 62.100 0.081 0.000 1.104 30 T CB -0.242 68.658 68.868 0.054 0.000 0.925 30 T HN 0.326 nan 8.240 nan 0.000 0.498 31 S N 2.176 117.933 115.700 0.095 0.000 2.579 31 S HA 0.221 4.691 4.470 -0.000 0.000 0.275 31 S C -0.064 174.532 174.600 -0.007 0.000 1.345 31 S CA -0.473 57.750 58.200 0.039 0.000 1.031 31 S CB 0.298 63.505 63.200 0.012 0.000 0.892 31 S HN 0.424 nan 8.310 nan 0.000 0.529 32 D N 1.223 121.600 120.400 -0.038 0.000 2.345 32 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 32 D C -0.618 175.534 176.300 -0.247 0.000 1.108 32 D CA 0.052 53.946 54.000 -0.176 0.000 0.894 32 D CB 1.017 41.766 40.800 -0.084 0.000 1.203 32 D HN 0.113 nan 8.370 nan 0.000 0.430 33 V N 3.065 122.704 119.914 -0.459 0.000 2.638 33 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 33 V C -0.707 175.070 176.094 -0.528 0.000 1.052 33 V CA -0.759 61.362 62.300 -0.298 0.000 0.885 33 V CB 1.242 33.007 31.823 -0.098 0.000 0.999 33 V HN 0.337 nan 8.190 nan 0.000 0.424 34 F N 3.890 123.849 119.950 0.014 0.000 2.603 34 F HA 0.759 5.286 4.527 -0.000 0.000 0.317 34 F C -0.496 175.309 175.800 0.007 0.000 1.066 34 F CA -0.940 57.056 58.000 -0.006 0.000 0.941 34 F CB 1.940 40.938 39.000 -0.005 0.000 1.291 34 F HN 0.252 nan 8.300 nan 0.000 0.472 35 L N 1.729 123.066 121.223 0.191 0.000 2.346 35 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 35 L C -0.761 176.173 176.870 0.106 0.000 1.006 35 L CA -0.458 54.455 54.840 0.122 0.000 0.817 35 L CB 1.697 43.786 42.059 0.050 0.000 1.272 35 L HN 0.726 nan 8.230 nan 0.000 0.421 36 E N 4.131 124.378 120.200 0.079 0.000 2.314 36 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 36 E C -1.638 174.981 176.600 0.031 0.000 0.884 36 E CA -0.798 55.627 56.400 0.042 0.000 0.753 36 E CB 1.745 31.457 29.700 0.021 0.000 1.213 36 E HN 0.505 nan 8.360 nan 0.000 0.432 37 K N 3.388 123.798 120.400 0.018 0.000 2.561 37 K HA 0.177 4.497 4.320 -0.000 0.000 0.254 37 K C -1.394 175.210 176.600 0.006 0.000 0.942 37 K CA -0.425 55.871 56.287 0.015 0.000 0.818 37 K CB 1.015 33.528 32.500 0.021 0.000 1.306 37 K HN 0.613 nan 8.250 nan 0.000 0.435 38 D N 2.954 123.356 120.400 0.003 0.000 2.772 38 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 38 D C 0.650 176.945 176.300 -0.007 0.000 1.143 38 D CA 2.016 56.016 54.000 -0.001 0.000 0.700 38 D CB -1.241 39.560 40.800 0.001 0.000 1.076 38 D HN 1.103 nan 8.370 nan 0.000 0.430 39 G N -1.218 107.575 108.800 -0.012 0.000 2.184 39 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 39 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 39 G C 0.200 175.084 174.900 -0.026 0.000 0.975 39 G CA 0.636 45.723 45.100 -0.021 0.000 0.642 39 G HN 0.346 nan 8.290 nan 0.000 0.536 40 K N 0.398 120.788 120.400 -0.017 0.000 2.185 40 K HA 0.562 4.882 4.320 -0.000 0.000 0.269 40 K C -0.102 176.488 176.600 -0.016 0.000 0.987 40 K CA -0.583 55.694 56.287 -0.016 0.000 0.865 40 K CB 2.013 34.510 32.500 -0.005 0.000 1.090 40 K HN 0.324 nan 8.250 nan 0.000 0.450 41 K N 1.907 122.290 120.400 -0.029 0.000 2.376 41 K HA 0.379 4.699 4.320 -0.000 0.000 0.257 41 K C -0.693 175.935 176.600 0.047 0.000 0.939 41 K CA -0.728 55.545 56.287 -0.022 0.000 0.809 41 K CB 1.350 33.755 32.500 -0.159 0.000 1.121 41 K HN 0.436 nan 8.250 nan 0.000 0.425 42 V N 0.737 120.724 119.914 0.121 0.000 2.864 42 V HA 0.525 4.645 4.120 -0.000 0.000 0.314 42 V C -0.615 175.614 176.094 0.225 0.000 1.073 42 V CA -1.133 61.246 62.300 0.132 0.000 0.956 42 V CB 1.718 33.562 31.823 0.035 0.000 1.023 42 V HN 0.791 nan 8.190 nan 0.000 0.435 43 N N 2.489 121.272 118.700 0.138 0.000 2.442 43 N HA 0.371 5.111 4.740 -0.000 0.000 0.265 43 N C 0.853 176.269 175.510 -0.155 0.000 1.138 43 N CA 0.423 53.450 53.050 -0.038 0.000 0.956 43 N CB 1.665 40.129 38.487 -0.040 0.000 1.067 43 N HN 1.031 nan 8.380 nan 0.000 0.474 44 A N 4.170 126.842 122.820 -0.247 0.000 2.206 44 A HA -0.000 4.320 4.320 -0.000 0.000 0.211 44 A C 1.373 178.804 177.584 -0.256 0.000 1.158 44 A CA 0.832 52.666 52.037 -0.339 0.000 0.761 44 A CB -0.073 18.753 19.000 -0.291 0.000 0.801 44 A HN 0.741 nan 8.150 nan 0.000 0.473 45 K N -0.078 120.217 120.400 -0.175 0.000 2.410 45 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 45 K C 0.123 176.670 176.600 -0.088 0.000 1.023 45 K CA 0.130 56.356 56.287 -0.101 0.000 1.149 45 K CB 0.312 32.761 32.500 -0.085 0.000 0.859 45 K HN 0.259 nan 8.250 nan 0.000 0.514 46 S N 0.708 116.342 115.700 -0.109 0.000 2.498 46 S HA 0.332 4.802 4.470 -0.000 0.000 0.317 46 S C 0.986 175.538 174.600 -0.080 0.000 1.090 46 S CA -0.730 57.425 58.200 -0.074 0.000 1.089 46 S CB 0.648 63.815 63.200 -0.056 0.000 0.997 46 S HN 0.128 nan 8.310 nan 0.000 0.470 47 I N 4.621 125.160 120.570 -0.051 0.000 2.179 47 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 47 I C 2.305 178.402 176.117 -0.034 0.000 1.088 47 I CA 1.492 62.769 61.300 -0.039 0.000 1.357 47 I CB -0.183 37.808 38.000 -0.014 0.000 1.051 47 I HN 0.690 nan 8.210 nan 0.000 0.409 48 M N 0.177 119.762 119.600 -0.025 0.000 2.319 48 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 48 M C 2.338 178.626 176.300 -0.021 0.000 1.068 48 M CA 1.551 56.841 55.300 -0.017 0.000 1.118 48 M CB -0.711 31.883 32.600 -0.010 0.000 1.395 48 M HN 0.352 nan 8.290 nan 0.000 0.435 49 G N 0.825 109.607 108.800 -0.031 0.000 2.421 49 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 49 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 49 G C 1.509 176.382 174.900 -0.046 0.000 1.171 49 G CA 0.441 45.524 45.100 -0.028 0.000 0.775 49 G HN 0.312 nan 8.290 nan 0.000 0.543 50 L N -0.137 121.033 121.223 -0.090 0.000 2.079 50 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 50 L C 2.952 179.789 176.870 -0.054 0.000 1.081 50 L CA 1.084 55.850 54.840 -0.122 0.000 0.752 50 L CB -0.225 41.705 42.059 -0.215 0.000 0.896 50 L HN 0.258 nan 8.230 nan 0.000 0.433 51 M N -1.164 118.417 119.600 -0.031 0.000 2.595 51 M HA -0.055 4.425 4.480 -0.000 0.000 0.248 51 M C 2.117 178.416 176.300 -0.002 0.000 1.119 51 M CA 0.870 56.166 55.300 -0.006 0.000 1.079 51 M CB -0.090 32.511 32.600 0.001 0.000 1.472 51 M HN 0.299 nan 8.290 nan 0.000 0.501 52 S N -0.024 115.672 115.700 -0.007 0.000 2.528 52 S HA 0.079 4.549 4.470 -0.000 0.000 0.219 52 S C 0.512 175.113 174.600 0.002 0.000 0.985 52 S CA -0.289 57.911 58.200 -0.001 0.000 0.914 52 S CB -0.168 63.031 63.200 -0.001 0.000 0.776 52 S HN 0.354 nan 8.310 nan 0.000 0.526 53 L N 2.858 124.082 121.223 0.002 0.000 2.331 53 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 53 L C 0.178 177.055 176.870 0.011 0.000 1.106 53 L CA -0.390 54.455 54.840 0.007 0.000 0.824 53 L CB 0.618 42.683 42.059 0.009 0.000 1.142 53 L HN 0.246 nan 8.230 nan 0.000 0.443 54 A N 6.167 128.994 122.820 0.011 0.000 2.395 54 A HA 0.569 4.889 4.320 -0.000 0.000 0.286 54 A C -0.491 177.102 177.584 0.016 0.000 1.193 54 A CA 0.128 52.172 52.037 0.012 0.000 0.852 54 A CB -0.431 18.575 19.000 0.009 0.000 1.118 54 A HN 1.004 nan 8.150 nan 0.000 0.524 55 V N 0.043 119.969 119.914 0.019 0.000 3.114 55 V HA 0.913 5.033 4.120 -0.000 0.000 0.308 55 V C -0.275 175.832 176.094 0.021 0.000 1.168 55 V CA -0.575 61.739 62.300 0.023 0.000 1.015 55 V CB 1.787 33.630 31.823 0.034 0.000 1.050 55 V HN 0.670 nan 8.190 nan 0.000 0.433 56 S N 0.445 116.156 115.700 0.019 0.000 2.568 56 S HA 0.660 5.130 4.470 -0.000 0.000 0.293 56 S C -0.180 174.429 174.600 0.015 0.000 1.089 56 S CA -0.562 57.648 58.200 0.015 0.000 0.945 56 S CB 1.923 65.130 63.200 0.011 0.000 1.077 56 S HN 1.014 nan 8.310 nan 0.000 0.485 57 T N 2.049 116.609 114.554 0.011 0.000 2.908 57 T HA 0.418 4.768 4.350 -0.000 0.000 0.301 57 T C 1.378 176.080 174.700 0.003 0.000 1.019 57 T CA 1.236 63.340 62.100 0.006 0.000 1.152 57 T CB 0.182 69.051 68.868 0.001 0.000 0.966 57 T HN 1.151 nan 8.240 nan 0.000 0.540 58 G N 3.074 111.875 108.800 0.001 0.000 2.213 58 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 58 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 58 G C 0.406 175.309 174.900 0.005 0.000 0.991 58 G CA -0.016 45.084 45.100 0.000 0.000 0.629 58 G HN 0.820 nan 8.290 nan 0.000 0.517 59 T N 2.379 116.940 114.554 0.010 0.000 2.918 59 T HA 0.467 4.817 4.350 -0.000 0.000 0.302 59 T C 0.031 174.742 174.700 0.017 0.000 1.045 59 T CA 0.086 62.194 62.100 0.014 0.000 1.114 59 T CB 1.271 70.150 68.868 0.018 0.000 0.965 59 T HN 0.239 nan 8.240 nan 0.000 0.540 60 E N 2.082 122.292 120.200 0.017 0.000 2.197 60 E HA 0.477 4.827 4.350 -0.000 0.000 0.281 60 E C -0.104 176.512 176.600 0.027 0.000 0.995 60 E CA -0.450 55.961 56.400 0.019 0.000 0.808 60 E CB 1.615 31.324 29.700 0.014 0.000 1.093 60 E HN 0.477 nan 8.360 nan 0.000 0.394 61 V N -0.270 119.667 119.914 0.037 0.000 3.141 61 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 61 V C -0.094 176.030 176.094 0.050 0.000 1.157 61 V CA -0.864 61.464 62.300 0.047 0.000 1.041 61 V CB 2.056 33.919 31.823 0.066 0.000 1.071 61 V HN 0.481 nan 8.190 nan 0.000 0.441 62 T N 3.399 117.985 114.554 0.053 0.000 2.771 62 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 62 T C -0.437 174.312 174.700 0.082 0.000 0.982 62 T CA -0.169 61.963 62.100 0.054 0.000 0.978 62 T CB 0.950 69.841 68.868 0.039 0.000 0.930 62 T HN 0.705 nan 8.240 nan 0.000 0.447 63 L N 4.880 126.154 121.223 0.085 0.000 2.289 63 L HA 0.610 4.950 4.340 -0.000 0.000 0.285 63 L C -0.885 176.042 176.870 0.095 0.000 1.049 63 L CA -0.707 54.200 54.840 0.112 0.000 0.804 63 L CB 0.719 42.841 42.059 0.104 0.000 1.195 63 L HN 0.612 nan 8.230 nan 0.000 0.428 64 I N 4.044 124.692 120.570 0.130 0.000 2.498 64 I HA 0.585 4.754 4.170 -0.000 0.000 0.290 64 I C -0.424 175.771 176.117 0.130 0.000 1.032 64 I CA -0.427 60.953 61.300 0.133 0.000 1.073 64 I CB 2.082 40.194 38.000 0.188 0.000 1.251 64 I HN 0.602 nan 8.210 nan 0.000 0.426 65 A N 5.604 128.468 122.820 0.074 0.000 2.393 65 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 65 A C -1.122 176.489 177.584 0.045 0.000 1.050 65 A CA -0.506 51.549 52.037 0.029 0.000 0.724 65 A CB 2.006 20.977 19.000 -0.050 0.000 1.248 65 A HN 0.700 nan 8.150 nan 0.000 0.424 66 Q N 1.491 121.322 119.800 0.052 0.000 2.263 66 Q HA 0.577 4.917 4.340 -0.000 0.000 0.266 66 Q C -0.385 175.639 176.000 0.041 0.000 1.002 66 Q CA 0.068 55.905 55.803 0.057 0.000 0.790 66 Q CB 1.911 30.708 28.738 0.098 0.000 1.272 66 Q HN 1.981 nan 8.270 nan 0.000 0.435 67 G N 2.032 110.850 108.800 0.030 0.000 2.359 67 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.293 67 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.293 67 G C -0.034 174.883 174.900 0.028 0.000 1.300 67 G CA 0.005 45.123 45.100 0.031 0.000 0.888 67 G HN 0.672 nan 8.290 nan 0.000 0.541 68 E N -0.921 119.299 120.200 0.034 0.000 2.153 68 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 68 E C 0.864 177.488 176.600 0.040 0.000 0.988 68 E CA 1.791 58.212 56.400 0.034 0.000 0.811 68 E CB -0.138 29.583 29.700 0.036 0.000 0.746 68 E HN 0.419 nan 8.360 nan 0.000 0.466 69 D N 1.020 121.454 120.400 0.057 0.000 2.559 69 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 69 D C 1.168 177.461 176.300 -0.011 0.000 1.226 69 D CA 0.017 54.059 54.000 0.069 0.000 0.830 69 D CB -0.086 40.826 40.800 0.187 0.000 1.028 69 D HN 0.554 nan 8.370 nan 0.000 0.492 70 E N 0.392 120.575 120.200 -0.028 0.000 2.118 70 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 70 E C 1.319 177.854 176.600 -0.109 0.000 0.992 70 E CA 0.872 57.227 56.400 -0.074 0.000 0.804 70 E CB -0.233 29.450 29.700 -0.029 0.000 0.741 70 E HN 0.122 nan 8.360 nan 0.000 0.458 71 Q N 0.774 120.534 119.800 -0.068 0.000 2.079 71 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 71 Q C 1.956 177.895 176.000 -0.102 0.000 0.974 71 Q CA 1.779 57.543 55.803 -0.065 0.000 0.840 71 Q CB -0.084 28.637 28.738 -0.029 0.000 0.898 71 Q HN 0.459 nan 8.270 nan 0.000 0.430 72 E N 1.036 121.176 120.200 -0.100 0.000 2.072 72 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 72 E C 1.903 178.267 176.600 -0.394 0.000 0.985 72 E CA 1.203 57.545 56.400 -0.096 0.000 0.801 72 E CB -0.309 29.441 29.700 0.083 0.000 0.750 72 E HN 0.357 nan 8.360 nan 0.000 0.452 73 A N 0.834 123.188 122.820 -0.777 0.000 1.877 73 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 73 A C 2.185 179.425 177.584 -0.573 0.000 1.186 73 A CA 1.288 52.514 52.037 -1.352 0.000 0.620 73 A CB -0.721 17.680 19.000 -0.998 0.000 0.822 73 A HN 0.250 nan 8.150 nan 0.000 0.443 74 L N 0.009 121.046 121.223 -0.309 0.000 2.017 74 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 74 L C 2.283 179.082 176.870 -0.117 0.000 1.073 74 L CA 2.482 57.231 54.840 -0.152 0.000 0.745 74 L CB -0.611 41.394 42.059 -0.091 0.000 0.894 74 L HN 0.539 nan 8.230 nan 0.000 0.432 75 E N -0.857 119.274 120.200 -0.114 0.000 2.051 75 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 75 E C 2.158 178.732 176.600 -0.044 0.000 0.991 75 E CA 1.409 57.773 56.400 -0.061 0.000 0.799 75 E CB -0.057 29.620 29.700 -0.038 0.000 0.748 75 E HN 0.237 nan 8.360 nan 0.000 0.449 76 K N 0.561 120.930 120.400 -0.051 0.000 2.057 76 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 76 K C 1.959 178.560 176.600 0.002 0.000 1.050 76 K CA 0.892 57.193 56.287 0.023 0.000 0.935 76 K CB -0.154 32.442 32.500 0.160 0.000 0.715 76 K HN 0.070 nan 8.250 nan 0.000 0.439 77 L N -0.415 120.771 121.223 -0.061 0.000 2.109 77 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 77 L C 2.294 179.119 176.870 -0.075 0.000 1.086 77 L CA 1.043 55.831 54.840 -0.087 0.000 0.760 77 L CB -0.526 41.500 42.059 -0.055 0.000 0.910 77 L HN 0.141 nan 8.230 nan 0.000 0.437 78 A N 0.311 123.105 122.820 -0.044 0.000 1.933 78 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 78 A C 2.550 180.109 177.584 -0.042 0.000 1.175 78 A CA 1.676 53.695 52.037 -0.030 0.000 0.628 78 A CB -0.585 18.403 19.000 -0.021 0.000 0.814 78 A HN 0.383 nan 8.150 nan 0.000 0.444 79 A N -1.370 121.433 122.820 -0.029 0.000 1.902 79 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 79 A C 2.145 179.698 177.584 -0.051 0.000 1.181 79 A CA 1.661 53.682 52.037 -0.027 0.000 0.623 79 A CB -0.849 18.152 19.000 0.000 0.000 0.818 79 A HN 0.722 nan 8.150 nan 0.000 0.443 80 Y N 0.829 121.039 120.300 -0.150 0.000 2.097 80 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 80 Y C 2.345 178.121 175.900 -0.207 0.000 1.152 80 Y CA 2.082 60.063 58.100 -0.199 0.000 1.136 80 Y CB -0.509 37.760 38.460 -0.317 0.000 0.975 80 Y HN 0.053 nan 8.280 nan 0.000 0.498 81 V N 0.704 120.410 119.914 -0.347 0.000 2.469 81 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 81 V C 1.714 177.675 176.094 -0.221 0.000 1.064 81 V CA 2.299 64.427 62.300 -0.286 0.000 1.066 81 V CB -0.676 31.109 31.823 -0.063 0.000 0.667 81 V HN 0.490 nan 8.190 nan 0.000 0.461 82 Q N -0.677 119.021 119.800 -0.170 0.000 2.282 82 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 82 Q C 0.419 176.338 176.000 -0.136 0.000 0.915 82 Q CA -0.104 55.628 55.803 -0.117 0.000 0.949 82 Q CB 0.220 28.916 28.738 -0.069 0.000 1.035 82 Q HN 0.543 nan 8.270 nan 0.000 0.484 83 E N -0.321 119.748 120.200 -0.219 0.000 3.370 83 E HA -0.207 4.143 4.350 -0.000 0.000 0.291 83 E C -0.669 175.859 176.600 -0.121 0.000 0.916 83 E CA 1.034 57.318 56.400 -0.195 0.000 0.981 83 E CB -1.036 28.583 29.700 -0.134 0.000 1.498 83 E HN 0.607 nan 8.360 nan 0.000 0.452 84 E N -0.146 119.994 120.200 -0.101 0.000 2.280 84 E HA 0.561 4.911 4.350 -0.000 0.000 0.261 84 E C -0.255 176.326 176.600 -0.032 0.000 1.088 84 E CA -0.500 55.868 56.400 -0.053 0.000 0.915 84 E CB 2.229 31.905 29.700 -0.040 0.000 1.141 84 E HN -0.019 nan 8.360 nan 0.000 0.433 85 V N 2.368 122.277 119.914 -0.007 0.000 2.653 85 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 85 V C -1.732 174.371 176.094 0.016 0.000 1.097 85 V CA -0.681 61.629 62.300 0.018 0.000 0.908 85 V CB 1.142 32.980 31.823 0.025 0.000 1.024 85 V HN 0.532 nan 8.190 nan 0.000 0.435 86 L N 6.026 127.262 121.223 0.022 0.000 2.272 86 L HA 0.965 5.304 4.340 -0.000 0.000 0.289 86 L C -0.381 176.503 176.870 0.024 0.000 1.032 86 L CA 0.339 55.190 54.840 0.019 0.000 0.810 86 L CB 1.344 43.413 42.059 0.017 0.000 1.205 86 L HN 0.859 nan 8.230 nan 0.000 0.422 87 Q N 0.000 119.811 119.800 0.018 0.000 2.315 87 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 87 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 87 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 87 Q HN 0.000 nan 8.270 nan 0.000 0.481