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 1voq_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 0.957 121.528 120.570 0.002 0.000 2.530 4 I HA 0.465 4.635 4.170 0.000 0.000 0.297 4 I C -0.244 175.875 176.117 0.003 0.000 1.011 4 I CA -0.999 60.303 61.300 0.002 0.000 1.107 4 I CB 1.945 39.946 38.000 0.002 0.000 1.285 4 I HN 0.172 nan 8.210 nan 0.000 0.436 5 R N 6.293 126.795 120.500 0.003 0.000 2.562 5 R HA 0.830 5.170 4.340 0.000 0.000 0.298 5 R C -1.523 174.779 176.300 0.004 0.000 0.961 5 R CA -0.397 55.705 56.100 0.004 0.000 0.881 5 R CB 1.558 31.861 30.300 0.004 0.000 1.159 5 R HN 0.637 nan 8.270 nan 0.000 0.450 6 I N 1.496 122.069 120.570 0.005 0.000 3.264 6 I HA 0.569 4.739 4.170 0.000 0.000 0.315 6 I C -1.031 175.090 176.117 0.007 0.000 1.154 6 I CA -1.136 60.167 61.300 0.005 0.000 0.962 6 I CB 2.485 40.488 38.000 0.005 0.000 1.265 6 I HN 0.553 nan 8.210 nan 0.000 0.463 7 K N 2.100 122.504 120.400 0.007 0.000 2.622 7 K HA 0.636 4.956 4.320 0.000 0.000 0.273 7 K C -2.318 174.287 176.600 0.008 0.000 0.957 7 K CA -0.545 55.748 56.287 0.010 0.000 0.861 7 K CB 2.135 34.641 32.500 0.010 0.000 1.405 7 K HN 0.638 nan 8.250 nan 0.000 0.406 8 L N 2.340 123.571 121.223 0.014 0.000 2.230 8 L HA 0.749 5.089 4.340 0.000 0.000 0.255 8 L C -0.420 176.460 176.870 0.016 0.000 1.039 8 L CA -1.215 53.632 54.840 0.012 0.000 0.846 8 L CB 2.044 44.114 42.059 0.019 0.000 1.419 8 L HN 0.800 nan 8.230 nan 0.000 0.435 9 R N -0.591 119.913 120.500 0.007 0.000 2.774 9 R HA 0.795 5.136 4.340 0.000 0.000 0.279 9 R C -1.083 175.197 176.300 -0.032 0.000 1.022 9 R CA -0.773 55.328 56.100 0.002 0.000 0.855 9 R CB 1.540 31.827 30.300 -0.023 0.000 1.279 9 R HN 0.817 nan 8.270 nan 0.000 0.485 10 G N -0.415 108.357 108.800 -0.045 0.000 2.313 10 G HA2 0.359 4.319 3.960 0.000 0.000 0.295 10 G HA3 0.359 4.319 3.960 0.000 0.000 0.295 10 G C -1.229 173.711 174.900 0.067 0.000 1.322 10 G CA -0.786 44.245 45.100 -0.116 0.000 0.837 10 G HN 0.396 nan 8.290 nan 0.000 0.539 11 F N -0.684 119.307 119.950 0.068 0.000 2.376 11 F HA 0.320 4.847 4.527 0.000 0.000 0.234 11 F C 1.280 177.185 175.800 0.176 0.000 1.010 11 F CA -0.148 57.888 58.000 0.061 0.000 1.100 11 F CB 0.326 39.355 39.000 0.048 0.000 1.360 11 F HN 0.341 nan 8.300 nan 0.000 0.649 12 D N 1.848 122.487 120.400 0.397 0.000 2.376 12 D HA -0.115 4.525 4.640 0.000 0.000 0.278 12 D C 1.088 177.582 176.300 0.323 0.000 1.384 12 D CA 0.103 54.296 54.000 0.321 0.000 1.033 12 D CB 0.238 41.163 40.800 0.208 0.000 1.102 12 D HN 0.480 nan 8.370 nan 0.000 0.530 13 H N 3.916 123.112 119.070 0.210 0.000 2.518 13 H HA -0.092 4.464 4.556 0.000 0.000 0.289 13 H C 0.967 176.330 175.328 0.060 0.000 1.051 13 H CA 0.775 56.898 56.048 0.125 0.000 1.280 13 H CB -0.071 29.693 29.762 0.003 0.000 1.380 13 H HN 0.407 nan 8.280 nan 0.000 0.566 14 K N -0.142 120.062 120.400 -0.326 0.000 2.211 14 K HA -0.100 4.220 4.320 0.000 0.000 0.204 14 K C 1.968 178.485 176.600 -0.138 0.000 1.047 14 K CA 1.677 57.760 56.287 -0.339 0.000 0.935 14 K CB 0.091 32.502 32.500 -0.148 0.000 0.728 14 K HN 0.312 nan 8.250 nan 0.000 0.452 15 T N -0.220 114.310 114.554 -0.040 0.000 2.990 15 T HA 0.202 4.552 4.350 0.000 0.000 0.250 15 T C 1.502 176.205 174.700 0.006 0.000 1.041 15 T CA -0.152 61.942 62.100 -0.010 0.000 1.010 15 T CB 0.184 69.061 68.868 0.016 0.000 1.003 15 T HN -0.004 nan 8.240 nan 0.000 0.499 16 L N 0.858 122.103 121.223 0.036 0.000 1.993 16 L HA 0.038 4.378 4.340 0.000 0.000 0.206 16 L C 2.436 179.325 176.870 0.031 0.000 1.074 16 L CA 1.435 56.311 54.840 0.060 0.000 0.746 16 L CB -0.598 41.545 42.059 0.141 0.000 0.896 16 L HN 0.193 nan 8.230 nan 0.000 0.435 17 D N 0.514 120.925 120.400 0.018 0.000 2.221 17 D HA -0.154 4.486 4.640 0.000 0.000 0.204 17 D C 2.026 178.315 176.300 -0.019 0.000 0.982 17 D CA 1.386 55.386 54.000 -0.001 0.000 0.857 17 D CB 0.057 40.847 40.800 -0.017 0.000 0.934 17 D HN 0.371 nan 8.370 nan 0.000 0.475 18 A N 1.000 123.800 122.820 -0.034 0.000 1.825 18 A HA -0.154 4.166 4.320 0.000 0.000 0.214 18 A C 2.345 179.921 177.584 -0.013 0.000 1.206 18 A CA 1.825 53.844 52.037 -0.030 0.000 0.609 18 A CB -0.988 17.990 19.000 -0.036 0.000 0.851 18 A HN 0.210 nan 8.150 nan 0.000 0.445 19 S N -0.370 115.325 115.700 -0.007 0.000 2.440 19 S HA -0.105 4.365 4.470 0.000 0.000 0.240 19 S C 1.949 176.549 174.600 0.001 0.000 1.014 19 S CA 1.560 59.758 58.200 -0.002 0.000 0.980 19 S CB -0.684 62.517 63.200 0.001 0.000 0.775 19 S HN 0.855 nan 8.310 nan 0.000 0.499 20 A N 1.120 123.942 122.820 0.004 0.000 1.836 20 A HA -0.177 4.143 4.320 0.000 0.000 0.215 20 A C 2.064 179.650 177.584 0.004 0.000 1.214 20 A CA 1.999 54.041 52.037 0.007 0.000 0.636 20 A CB -1.196 17.811 19.000 0.011 0.000 0.847 20 A HN 0.538 nan 8.150 nan 0.000 0.451 21 Q N -0.563 119.237 119.800 0.001 0.000 2.500 21 Q HA -0.004 4.336 4.340 0.000 0.000 0.213 21 Q C 1.764 177.763 176.000 -0.002 0.000 0.974 21 Q CA 1.214 57.017 55.803 -0.000 0.000 0.918 21 Q CB -0.338 28.399 28.738 -0.002 0.000 0.980 21 Q HN 0.736 nan 8.270 nan 0.000 0.505 22 K N -0.292 120.106 120.400 -0.003 0.000 2.160 22 K HA -0.171 4.149 4.320 0.000 0.000 0.206 22 K C 0.743 177.342 176.600 -0.002 0.000 1.047 22 K CA 1.177 57.462 56.287 -0.003 0.000 0.930 22 K CB 0.129 32.627 32.500 -0.004 0.000 0.720 22 K HN 0.167 nan 8.250 nan 0.000 0.450 23 I N -1.469 119.100 120.570 -0.001 0.000 3.718 23 I HA -0.091 4.079 4.170 0.000 0.000 0.297 23 I C 1.654 177.772 176.117 0.001 0.000 1.220 23 I CA 0.195 61.495 61.300 -0.000 0.000 1.381 23 I CB 0.270 38.270 38.000 -0.000 0.000 1.238 23 I HN -0.184 nan 8.210 nan 0.000 0.448 24 V N 0.931 120.846 119.914 0.002 0.000 2.231 24 V HA -0.320 3.800 4.120 0.000 0.000 0.248 24 V C 2.331 178.426 176.094 0.001 0.000 1.054 24 V CA 2.160 64.462 62.300 0.002 0.000 1.015 24 V CB -0.759 31.066 31.823 0.004 0.000 0.638 24 V HN 0.426 nan 8.190 nan 0.000 0.444 25 E N 0.388 120.588 120.200 0.001 0.000 2.171 25 E HA -0.179 4.171 4.350 0.000 0.000 0.197 25 E C 1.626 178.226 176.600 -0.000 0.000 0.997 25 E CA 1.128 57.528 56.400 0.000 0.000 0.810 25 E CB -0.298 29.401 29.700 -0.001 0.000 0.738 25 E HN 0.597 nan 8.360 nan 0.000 0.467 26 A N 0.156 122.976 122.820 -0.000 0.000 2.810 26 A HA 0.341 4.661 4.320 0.000 0.000 0.247 26 A C 1.044 178.628 177.584 0.000 0.000 1.576 26 A CA 0.764 52.801 52.037 -0.000 0.000 1.294 26 A CB -0.402 18.597 19.000 -0.001 0.000 0.976 26 A HN 0.256 nan 8.150 nan 0.000 0.631 27 A N -0.685 122.135 122.820 0.000 0.000 1.996 27 A HA 0.191 4.511 4.320 0.000 0.000 0.185 27 A C 1.714 179.299 177.584 0.001 0.000 1.803 27 A CA 0.077 52.114 52.037 0.001 0.000 1.335 27 A CB -0.028 18.972 19.000 0.001 0.000 1.486 27 A HN 0.405 nan 8.150 nan 0.000 0.408 28 R N 0.898 121.399 120.500 0.001 0.000 2.200 28 R HA -0.108 4.232 4.340 0.000 0.000 0.234 28 R C 1.857 178.158 176.300 0.001 0.000 1.127 28 R CA 1.324 57.425 56.100 0.001 0.000 0.989 28 R CB -0.295 30.006 30.300 0.001 0.000 0.869 28 R HN 0.508 nan 8.270 nan 0.000 0.459 29 R N 0.084 120.585 120.500 0.000 0.000 2.170 29 R HA -0.116 4.224 4.340 0.000 0.000 0.242 29 R C 1.795 178.095 176.300 0.000 0.000 1.145 29 R CA 1.812 57.912 56.100 0.000 0.000 0.984 29 R CB -0.090 30.210 30.300 0.000 0.000 0.869 29 R HN 0.291 nan 8.270 nan 0.000 0.455 30 S N -1.902 113.798 115.700 0.000 0.000 2.648 30 S HA 0.177 4.647 4.470 0.000 0.000 0.270 30 S C 0.805 175.406 174.600 0.001 0.000 1.080 30 S CA -0.221 57.980 58.200 0.001 0.000 1.159 30 S CB 0.760 63.960 63.200 0.000 0.000 1.091 30 S HN 0.303 nan 8.310 nan 0.000 0.605 31 G N 1.450 110.251 108.800 0.001 0.000 2.588 31 G HA2 0.671 4.631 3.960 0.000 0.000 0.281 31 G HA3 0.671 4.631 3.960 0.000 0.000 0.281 31 G C 0.478 175.379 174.900 0.001 0.000 1.236 31 G CA -0.197 44.903 45.100 0.001 0.000 0.969 31 G HN 0.560 nan 8.290 nan 0.000 0.504 32 A N -0.936 121.885 122.820 0.001 0.000 3.155 32 A HA 0.271 4.591 4.320 0.000 0.000 0.170 32 A C 1.743 179.328 177.584 0.002 0.000 2.084 32 A CA 0.723 52.761 52.037 0.001 0.000 1.019 32 A CB -0.499 18.502 19.000 0.002 0.000 1.912 32 A HN 0.630 nan 8.150 nan 0.000 0.816 33 Q N -0.924 118.877 119.800 0.002 0.000 2.437 33 Q HA 0.166 4.506 4.340 0.000 0.000 0.210 33 Q C -0.417 175.584 176.000 0.002 0.000 0.972 33 Q CA 0.767 56.572 55.803 0.002 0.000 0.903 33 Q CB -0.582 28.157 28.738 0.002 0.000 0.967 33 Q HN 0.636 nan 8.270 nan 0.000 0.486 34 V N -0.739 119.176 119.914 0.002 0.000 3.713 34 V HA -0.345 3.775 4.120 0.000 0.000 0.529 34 V C 1.169 177.266 176.094 0.004 0.000 0.682 34 V CA 0.583 62.885 62.300 0.003 0.000 2.089 34 V CB -1.314 30.510 31.823 0.003 0.000 2.494 34 V HN 0.482 nan 8.190 nan 0.000 0.516 35 S N 0.882 116.585 115.700 0.004 0.000 2.482 35 S HA 0.255 4.725 4.470 0.000 0.000 0.226 35 S C 0.852 175.455 174.600 0.005 0.000 1.048 35 S CA 2.002 60.206 58.200 0.005 0.000 1.158 35 S CB -0.423 62.780 63.200 0.006 0.000 1.130 35 S HN 2.658 nan 8.310 nan 0.000 0.413 36 G N 0.873 109.677 108.800 0.006 0.000 2.362 36 G HA2 0.209 4.169 3.960 0.000 0.000 0.656 36 G HA3 0.209 4.169 3.960 0.000 0.000 0.656 36 G C -3.405 171.500 174.900 0.008 0.000 1.376 36 G CA -0.811 44.292 45.100 0.006 0.000 0.971 36 G HN 0.267 nan 8.290 nan 0.000 0.636 37 P HA 0.375 nan 4.420 nan 0.000 0.268 37 P C 0.051 177.358 177.300 0.011 0.000 1.282 37 P CA 0.106 63.212 63.100 0.010 0.000 0.880 37 P CB -0.182 31.522 31.700 0.008 0.000 0.971 38 I N 2.905 123.484 120.570 0.015 0.000 2.405 38 I HA 0.357 4.527 4.170 0.000 0.000 0.280 38 I C -1.432 174.699 176.117 0.023 0.000 1.027 38 I CA -2.945 58.365 61.300 0.016 0.000 1.161 38 I CB 1.809 39.819 38.000 0.016 0.000 1.300 38 I HN 0.017 nan 8.210 nan 0.000 0.463 39 P HA -0.146 nan 4.420 nan 0.000 0.216 39 P C 0.481 177.809 177.300 0.046 0.000 1.153 39 P CA 0.868 63.983 63.100 0.025 0.000 0.858 39 P CB 0.264 31.967 31.700 0.006 0.000 0.789 40 L N -2.498 118.748 121.223 0.039 0.000 0.596 40 L HA -0.094 4.246 4.340 0.000 0.000 0.356 40 L C -2.088 174.819 176.870 0.062 0.000 1.005 40 L CA -0.879 53.988 54.840 0.046 0.000 1.223 40 L CB -1.945 40.144 42.059 0.050 0.000 0.021 40 L HN 0.117 nan 8.230 nan 0.000 0.096 41 P HA -0.020 nan 4.420 nan 0.000 0.269 41 P C -0.313 177.041 177.300 0.089 0.000 1.205 41 P CA 0.169 63.303 63.100 0.057 0.000 0.780 41 P CB 0.302 32.023 31.700 0.035 0.000 0.858 42 T N 3.063 117.674 114.554 0.095 0.000 2.910 42 T HA 0.205 4.555 4.350 0.000 0.000 0.323 42 T C 0.634 175.351 174.700 0.029 0.000 1.091 42 T CA -0.441 61.724 62.100 0.108 0.000 0.960 42 T CB -0.317 68.654 68.868 0.172 0.000 1.024 42 T HN 0.226 nan 8.240 nan 0.000 0.509 43 R N 2.767 123.275 120.500 0.013 0.000 2.808 43 R HA 0.136 4.476 4.340 0.000 0.000 0.248 43 R C 0.254 176.533 176.300 -0.035 0.000 1.539 43 R CA -0.253 55.844 56.100 -0.006 0.000 1.071 43 R CB -0.553 29.750 30.300 0.006 0.000 1.172 43 R HN 0.408 nan 8.270 nan 0.000 0.579 44 V N 3.344 123.230 119.914 -0.046 0.000 3.032 44 V HA -0.035 4.085 4.120 0.000 0.000 0.307 44 V C 0.981 177.000 176.094 -0.126 0.000 1.097 44 V CA 0.343 62.596 62.300 -0.078 0.000 1.191 44 V CB 0.427 32.210 31.823 -0.066 0.000 0.964 44 V HN 0.600 nan 8.190 nan 0.000 0.494 45 R N 3.406 123.787 120.500 -0.197 0.000 2.467 45 R HA 0.406 4.746 4.340 0.000 0.000 0.299 45 R C -0.860 175.031 176.300 -0.683 0.000 1.120 45 R CA -0.695 55.159 56.100 -0.411 0.000 0.940 45 R CB 1.390 31.471 30.300 -0.365 0.000 1.161 45 R HN 0.548 nan 8.270 nan 0.000 0.506 46 R N 3.046 123.231 120.500 -0.525 0.000 2.221 46 R HA 0.416 4.756 4.340 0.000 0.000 0.327 46 R C -0.105 175.931 176.300 -0.439 0.000 1.033 46 R CA -0.242 55.644 56.100 -0.357 0.000 0.887 46 R CB 0.456 30.692 30.300 -0.107 0.000 1.057 46 R HN 0.258 nan 8.270 nan 0.000 0.455 47 F N -0.146 119.889 119.950 0.142 0.000 2.525 47 F HA 0.591 5.118 4.527 -0.000 0.000 0.346 47 F C 0.602 176.492 175.800 0.150 0.000 1.072 47 F CA -0.702 57.362 58.000 0.107 0.000 1.033 47 F CB 1.374 40.406 39.000 0.054 0.000 1.324 47 F HN 0.195 nan 8.300 nan 0.000 0.491 48 T N 0.527 115.213 114.554 0.220 0.000 3.435 48 T HA 0.494 4.844 4.350 0.000 0.000 0.344 48 T C -1.602 173.080 174.700 -0.029 0.000 1.211 48 T CA -0.634 61.463 62.100 -0.004 0.000 1.104 48 T CB 1.484 70.115 68.868 -0.394 0.000 1.196 48 T HN 0.371 nan 8.240 nan 0.000 0.471 49 V N 3.935 123.868 119.914 0.031 0.000 2.407 49 V HA 0.452 4.572 4.120 0.000 0.000 0.291 49 V C 0.177 176.280 176.094 0.016 0.000 1.018 49 V CA -0.929 61.350 62.300 -0.034 0.000 0.842 49 V CB 1.487 33.235 31.823 -0.125 0.000 0.996 49 V HN 0.855 nan 8.190 nan 0.000 0.426 50 I N 5.209 125.772 120.570 -0.013 0.000 2.581 50 I HA 0.133 4.303 4.170 0.000 0.000 0.285 50 I C 1.644 177.779 176.117 0.030 0.000 1.129 50 I CA 0.196 61.501 61.300 0.008 0.000 1.397 50 I CB 0.247 38.248 38.000 0.003 0.000 1.399 50 I HN 0.637 nan 8.210 nan 0.000 0.537 51 R N 4.427 124.954 120.500 0.046 0.000 2.237 51 R HA 0.044 4.384 4.340 0.000 0.000 0.219 51 R C 0.725 177.054 176.300 0.048 0.000 1.080 51 R CA 0.400 56.531 56.100 0.052 0.000 0.995 51 R CB 0.039 30.369 30.300 0.051 0.000 0.875 51 R HN 0.857 nan 8.270 nan 0.000 0.462 52 G N 1.566 110.400 108.800 0.056 0.000 2.505 52 G HA2 0.235 4.195 3.960 0.000 0.000 0.292 52 G HA3 0.235 4.195 3.960 0.000 0.000 0.292 52 G C -2.814 172.154 174.900 0.114 0.000 1.332 52 G CA -0.860 44.288 45.100 0.081 0.000 1.286 52 G HN -0.171 nan 8.290 nan 0.000 0.606 53 P HA 0.624 nan 4.420 nan 0.000 0.307 53 P C -0.278 177.213 177.300 0.320 0.000 1.306 53 P CA -0.490 62.719 63.100 0.181 0.000 0.742 53 P CB 0.466 32.290 31.700 0.207 0.000 1.349 54 F N -1.866 118.096 119.950 0.020 0.000 2.146 54 F HA -0.229 4.298 4.527 -0.000 0.000 0.375 54 F C 1.324 177.147 175.800 0.037 0.000 1.135 54 F CA 1.378 59.392 58.000 0.023 0.000 1.259 54 F CB -1.955 37.057 39.000 0.020 0.000 1.902 54 F HN 0.687 nan 8.300 nan 0.000 0.753 55 K N 0.902 121.369 120.400 0.111 0.000 1.786 55 K HA -0.315 4.005 4.320 0.000 0.000 0.615 55 K C -0.125 176.569 176.600 0.157 0.000 1.705 55 K CA 0.707 57.046 56.287 0.088 0.000 1.113 55 K CB -0.410 32.127 32.500 0.061 0.000 1.859 55 K HN 1.026 nan 8.250 nan 0.000 0.668 56 H N 0.275 119.369 119.070 0.041 0.000 2.673 56 H HA -0.096 4.460 4.556 0.000 0.000 0.318 56 H C -0.002 175.345 175.328 0.031 0.000 0.998 56 H CA 1.554 57.623 56.048 0.035 0.000 1.045 56 H CB -0.710 29.076 29.762 0.040 0.000 1.623 56 H HN 0.577 nan 8.280 nan 0.000 0.359 57 K N 0.999 121.494 120.400 0.159 0.000 3.319 57 K HA 0.013 4.333 4.320 0.000 0.000 0.296 57 K C -0.551 176.097 176.600 0.080 0.000 0.916 57 K CA 0.615 56.957 56.287 0.092 0.000 1.103 57 K CB 0.353 32.888 32.500 0.059 0.000 1.142 57 K HN 0.155 nan 8.250 nan 0.000 0.416 58 D N 0.929 121.373 120.400 0.073 0.000 2.879 58 D HA 0.105 4.745 4.640 0.000 0.000 0.351 58 D C -0.459 175.846 176.300 0.008 0.000 1.239 58 D CA -0.186 53.833 54.000 0.031 0.000 0.771 58 D CB 1.328 42.135 40.800 0.012 0.000 1.176 58 D HN 0.183 nan 8.370 nan 0.000 0.496 59 S N 0.008 115.723 115.700 0.024 0.000 3.128 59 S HA 0.263 4.733 4.470 0.000 0.000 0.171 59 S C 0.903 175.523 174.600 0.033 0.000 0.707 59 S CA -0.080 58.134 58.200 0.023 0.000 0.851 59 S CB 1.052 64.272 63.200 0.033 0.000 0.872 59 S HN 0.245 nan 8.310 nan 0.000 0.724 60 R N 1.562 122.081 120.500 0.032 0.000 3.853 60 R HA -0.256 4.084 4.340 0.000 0.000 0.440 60 R C -0.380 175.953 176.300 0.055 0.000 0.241 60 R CA 2.103 58.216 56.100 0.021 0.000 1.395 60 R CB -1.327 28.972 30.300 -0.002 0.000 0.984 60 R HN 0.738 nan 8.270 nan 0.000 0.570 61 E N -1.565 118.673 120.200 0.064 0.000 7.757 61 E HA -0.140 4.210 4.350 0.000 0.000 0.466 61 E C -1.222 175.468 176.600 0.150 0.000 0.632 61 E CA 0.544 57.031 56.400 0.146 0.000 1.317 61 E CB -0.641 29.121 29.700 0.104 0.000 0.966 61 E HN 0.562 nan 8.360 nan 0.000 0.262 62 H N 1.740 120.884 119.070 0.123 0.000 2.530 62 H HA 0.682 5.238 4.556 -0.000 0.000 0.342 62 H C -0.128 175.351 175.328 0.251 0.000 1.312 62 H CA -0.223 55.956 56.048 0.220 0.000 1.376 62 H CB 0.642 30.475 29.762 0.120 0.000 1.692 62 H HN 0.279 nan 8.280 nan 0.000 0.622 63 F N -0.875 119.236 119.950 0.268 0.000 2.692 63 F HA 0.250 4.777 4.527 -0.000 0.000 0.320 63 F C -0.709 175.320 175.800 0.382 0.000 1.123 63 F CA -0.681 57.482 58.000 0.272 0.000 0.961 63 F CB 2.089 41.234 39.000 0.241 0.000 1.383 63 F HN 0.655 nan 8.300 nan 0.000 0.483 64 E N 0.399 120.975 120.200 0.627 0.000 2.439 64 E HA 0.718 5.068 4.350 0.000 0.000 0.279 64 E C -2.103 174.758 176.600 0.434 0.000 1.077 64 E CA -1.010 55.635 56.400 0.409 0.000 0.849 64 E CB 2.586 32.360 29.700 0.123 0.000 1.408 64 E HN 0.654 nan 8.360 nan 0.000 0.457 65 L N 0.049 121.400 121.223 0.214 0.000 2.549 65 L HA 0.617 4.957 4.340 0.000 0.000 0.259 65 L C -1.413 175.384 176.870 -0.121 0.000 0.934 65 L CA -0.722 54.131 54.840 0.022 0.000 0.865 65 L CB 1.681 43.805 42.059 0.108 0.000 1.352 65 L HN 0.788 nan 8.230 nan 0.000 0.410 66 R N 1.849 122.218 120.500 -0.217 0.000 2.543 66 R HA 0.802 5.142 4.340 0.000 0.000 0.268 66 R C -1.137 174.994 176.300 -0.282 0.000 1.067 66 R CA -0.568 55.383 56.100 -0.248 0.000 1.142 66 R CB 1.087 31.247 30.300 -0.232 0.000 1.110 66 R HN 0.546 nan 8.270 nan 0.000 0.549 67 T N 1.447 115.740 114.554 -0.434 0.000 3.143 67 T HA 0.280 4.630 4.350 0.000 0.000 0.312 67 T C -1.462 173.038 174.700 -0.333 0.000 0.986 67 T CA -0.798 61.163 62.100 -0.232 0.000 1.024 67 T CB 0.772 69.619 68.868 -0.035 0.000 1.030 67 T HN 0.551 nan 8.240 nan 0.000 0.448 68 H N 3.376 122.525 119.070 0.132 0.000 2.953 68 H HA 0.340 4.896 4.556 0.000 0.000 0.290 68 H C -0.304 175.066 175.328 0.071 0.000 1.113 68 H CA -0.983 55.119 56.048 0.089 0.000 1.454 68 H CB 0.822 30.645 29.762 0.102 0.000 1.525 68 H HN 0.616 nan 8.280 nan 0.000 0.505 69 N N 2.260 121.049 118.700 0.149 0.000 2.472 69 N HA 0.406 5.146 4.740 0.000 0.000 0.289 69 N C -0.018 175.538 175.510 0.076 0.000 1.156 69 N CA -0.716 52.388 53.050 0.090 0.000 0.940 69 N CB 2.096 40.619 38.487 0.060 0.000 1.200 69 N HN 0.260 nan 8.380 nan 0.000 0.511 70 R N -0.037 120.495 120.500 0.053 0.000 2.950 70 R HA 0.500 4.840 4.340 0.000 0.000 0.253 70 R C 0.151 176.468 176.300 0.028 0.000 1.168 70 R CA -0.864 55.260 56.100 0.040 0.000 1.014 70 R CB 0.529 30.851 30.300 0.036 0.000 1.228 70 R HN 0.541 nan 8.270 nan 0.000 0.487 71 L N -0.180 121.057 121.223 0.022 0.000 2.567 71 L HA 0.106 4.446 4.340 0.000 0.000 0.228 71 L C 1.050 177.928 176.870 0.013 0.000 1.046 71 L CA 0.863 55.713 54.840 0.017 0.000 1.013 71 L CB -0.375 41.694 42.059 0.016 0.000 1.944 71 L HN 0.489 nan 8.230 nan 0.000 0.510 72 V N 0.607 120.528 119.914 0.012 0.000 0.663 72 V HA -0.383 3.737 4.120 0.000 0.000 0.092 72 V C 0.478 176.577 176.094 0.008 0.000 1.173 72 V CA 2.147 64.453 62.300 0.010 0.000 3.186 72 V CB -1.510 30.319 31.823 0.008 0.000 0.398 72 V HN 0.853 nan 8.190 nan 0.000 0.384 73 D N 0.197 120.601 120.400 0.007 0.000 4.733 73 D HA -0.170 4.470 4.640 0.000 0.000 0.239 73 D C -0.790 175.513 176.300 0.005 0.000 1.075 73 D CA 1.221 55.224 54.000 0.006 0.000 1.258 73 D CB -0.797 40.006 40.800 0.006 0.000 0.761 73 D HN 0.818 nan 8.370 nan 0.000 0.378 74 I N 5.129 125.701 120.570 0.004 0.000 2.555 74 I HA 0.300 4.470 4.170 0.000 0.000 0.275 74 I C 0.753 176.872 176.117 0.003 0.000 1.082 74 I CA -1.006 60.296 61.300 0.004 0.000 1.167 74 I CB 0.522 38.523 38.000 0.003 0.000 1.312 74 I HN 0.332 nan 8.210 nan 0.000 0.493 75 I N 5.888 126.460 120.570 0.003 0.000 2.815 75 I HA -0.068 4.102 4.170 0.000 0.000 0.291 75 I C 0.327 176.445 176.117 0.002 0.000 1.209 75 I CA 0.345 61.646 61.300 0.003 0.000 1.431 75 I CB 0.100 38.102 38.000 0.003 0.000 1.351 75 I HN 0.663 nan 8.210 nan 0.000 0.585 76 N N 4.132 122.833 118.700 0.002 0.000 2.610 76 N HA -0.113 4.627 4.740 0.000 0.000 0.271 76 N C -2.198 173.313 175.510 0.002 0.000 1.146 76 N CA 0.108 53.159 53.050 0.002 0.000 0.711 76 N CB -1.163 37.325 38.487 0.002 0.000 0.883 76 N HN 0.460 nan 8.380 nan 0.000 0.548 77 P HA 0.188 nan 4.420 nan 0.000 0.323 77 P C -0.442 176.859 177.300 0.001 0.000 1.319 77 P CA -0.051 63.050 63.100 0.001 0.000 0.741 77 P CB 0.803 32.504 31.700 0.001 0.000 1.545 78 N N -0.293 118.408 118.700 0.001 0.000 2.571 78 N HA 0.069 4.809 4.740 0.000 0.000 0.286 78 N C 0.915 176.425 175.510 0.001 0.000 1.138 78 N CA -0.506 52.544 53.050 0.001 0.000 0.859 78 N CB 1.913 40.400 38.487 0.001 0.000 1.414 78 N HN 0.399 nan 8.380 nan 0.000 0.529 79 R N 2.092 122.592 120.500 0.001 0.000 2.343 79 R HA -0.290 4.050 4.340 0.000 0.000 0.192 79 R C 0.695 176.996 176.300 0.000 0.000 0.995 79 R CA 2.022 58.122 56.100 0.000 0.000 0.377 79 R CB -0.448 29.852 30.300 0.000 0.000 0.707 79 R HN 0.601 nan 8.270 nan 0.000 0.254 80 K N 0.292 120.692 120.400 0.000 0.000 2.914 80 K HA -0.026 4.294 4.320 0.000 0.000 0.246 80 K C 0.102 176.702 176.600 0.000 0.000 0.949 80 K CA 1.236 57.523 56.287 0.000 0.000 1.136 80 K CB 0.080 32.580 32.500 0.000 0.000 0.976 80 K HN 0.460 nan 8.250 nan 0.000 0.473 81 T N -1.497 113.057 114.554 0.000 0.000 3.074 81 T HA 0.161 4.511 4.350 0.000 0.000 0.258 81 T C 1.321 176.021 174.700 0.000 0.000 0.891 81 T CA -0.286 61.814 62.100 0.000 0.000 0.867 81 T CB 0.120 68.989 68.868 0.001 0.000 1.261 81 T HN 0.067 nan 8.240 nan 0.000 0.537 82 I N 1.379 121.950 120.570 0.000 0.000 2.490 82 I HA 0.152 4.322 4.170 0.000 0.000 0.234 82 I C 2.356 178.473 176.117 0.000 0.000 1.066 82 I CA 0.921 62.221 61.300 0.000 0.000 1.405 82 I CB -0.095 37.905 38.000 0.000 0.000 1.191 82 I HN 0.108 nan 8.210 nan 0.000 0.433 83 E N 0.876 121.076 120.200 0.000 0.000 2.516 83 E HA -0.176 4.174 4.350 0.000 0.000 0.199 83 E C 1.732 178.332 176.600 -0.000 0.000 1.069 83 E CA 0.195 56.595 56.400 -0.000 0.000 0.876 83 E CB 0.254 29.954 29.700 -0.000 0.000 0.843 83 E HN 0.385 nan 8.360 nan 0.000 0.530 84 Q N 0.275 120.075 119.800 -0.000 0.000 1.224 84 Q HA -0.099 4.241 4.340 0.000 0.000 0.719 84 Q C 2.005 178.005 176.000 -0.000 0.000 0.890 84 Q CA 0.593 56.396 55.803 -0.000 0.000 0.894 84 Q CB -0.184 28.554 28.738 -0.000 0.000 1.169 84 Q HN 0.298 nan 8.270 nan 0.000 0.295 85 L N 0.337 121.560 121.223 -0.000 0.000 2.263 85 L HA -0.243 4.097 4.340 0.000 0.000 0.216 85 L C 2.142 179.012 176.870 -0.001 0.000 1.111 85 L CA 0.840 55.680 54.840 -0.001 0.000 0.773 85 L CB -0.319 41.739 42.059 -0.000 0.000 0.906 85 L HN 0.674 nan 8.230 nan 0.000 0.439 86 M N -0.850 118.750 119.600 -0.001 0.000 7.239 86 M HA -0.450 4.030 4.480 0.000 0.000 0.279 86 M C 1.078 177.377 176.300 -0.001 0.000 0.477 86 M CA 2.832 58.131 55.300 -0.001 0.000 1.300 86 M CB -1.238 31.362 32.600 -0.001 0.000 0.504 86 M HN 0.254 nan 8.290 nan 0.000 0.390 87 T N -0.366 114.187 114.554 -0.002 0.000 3.403 87 T HA 0.453 4.803 4.350 0.000 0.000 0.308 87 T C -0.159 174.539 174.700 -0.003 0.000 0.952 87 T CA -0.313 61.786 62.100 -0.002 0.000 0.970 87 T CB -0.085 68.782 68.868 -0.003 0.000 1.189 87 T HN 0.416 nan 8.240 nan 0.000 0.528 88 L N 4.049 125.271 121.223 -0.003 0.000 2.640 88 L HA 0.136 4.476 4.340 0.000 0.000 0.280 88 L C 0.085 176.952 176.870 -0.004 0.000 1.229 88 L CA 0.711 55.549 54.840 -0.003 0.000 0.919 88 L CB 0.044 42.102 42.059 -0.002 0.000 1.168 88 L HN 0.435 nan 8.230 nan 0.000 0.496 89 D N 3.084 123.481 120.400 -0.005 0.000 3.709 89 D HA -0.014 4.626 4.640 0.000 0.000 0.246 89 D C 0.248 176.544 176.300 -0.007 0.000 1.445 89 D CA -0.417 53.580 54.000 -0.006 0.000 0.861 89 D CB -0.521 40.275 40.800 -0.008 0.000 1.433 89 D HN 0.449 nan 8.370 nan 0.000 0.723 90 L N 0.824 122.043 121.223 -0.006 0.000 1.970 90 L HA 0.066 4.406 4.340 0.000 0.000 0.212 90 L C -1.055 175.811 176.870 -0.006 0.000 1.071 90 L CA 1.475 56.312 54.840 -0.005 0.000 0.751 90 L CB -1.205 40.852 42.059 -0.004 0.000 0.889 90 L HN 0.231 nan 8.230 nan 0.000 0.432 91 P HA 0.020 nan 4.420 nan 0.000 0.278 91 P C -0.998 176.295 177.300 -0.011 0.000 1.268 91 P CA 0.220 63.316 63.100 -0.006 0.000 0.813 91 P CB 0.167 31.864 31.700 -0.005 0.000 1.180 92 T N -1.424 113.123 114.554 -0.013 0.000 2.879 92 T HA 0.586 4.936 4.350 0.000 0.000 0.290 92 T C 0.422 175.102 174.700 -0.033 0.000 0.993 92 T CA 0.197 62.283 62.100 -0.023 0.000 0.975 92 T CB 1.503 70.360 68.868 -0.019 0.000 0.981 92 T HN 0.744 nan 8.240 nan 0.000 0.439 93 G N 1.809 110.574 108.800 -0.059 0.000 4.248 93 G HA2 0.218 4.178 3.960 0.000 0.000 0.218 93 G HA3 0.218 4.178 3.960 0.000 0.000 0.218 93 G C -0.396 174.436 174.900 -0.113 0.000 0.790 93 G CA -0.225 44.822 45.100 -0.087 0.000 0.844 93 G HN 0.729 nan 8.290 nan 0.000 0.588 94 V N 0.372 120.239 119.914 -0.079 0.000 3.102 94 V HA 0.795 4.915 4.120 0.000 0.000 0.312 94 V C -0.629 175.428 176.094 -0.061 0.000 1.135 94 V CA -0.808 61.451 62.300 -0.068 0.000 1.022 94 V CB 2.193 33.996 31.823 -0.033 0.000 1.056 94 V HN 0.042 nan 8.190 nan 0.000 0.436 95 E N 2.036 122.204 120.200 -0.053 0.000 4.052 95 E HA 0.369 4.719 4.350 0.000 0.000 0.219 95 E C -0.290 176.295 176.600 -0.024 0.000 1.166 95 E CA -0.337 56.039 56.400 -0.040 0.000 1.338 95 E CB 0.483 30.155 29.700 -0.046 0.000 1.212 95 E HN 0.659 nan 8.360 nan 0.000 0.432 96 I N 1.119 121.678 120.570 -0.018 0.000 3.094 96 I HA -0.108 4.062 4.170 0.000 0.000 0.291 96 I C 0.682 176.794 176.117 -0.008 0.000 1.250 96 I CA 0.835 62.129 61.300 -0.010 0.000 1.401 96 I CB 0.361 38.357 38.000 -0.007 0.000 1.343 96 I HN 0.005 nan 8.210 nan 0.000 0.599 97 E N 5.457 125.654 120.200 -0.004 0.000 2.265 97 E HA 0.343 4.693 4.350 0.000 0.000 0.262 97 E C -0.630 175.970 176.600 -0.001 0.000 0.889 97 E CA -0.439 55.959 56.400 -0.002 0.000 0.789 97 E CB 1.817 31.516 29.700 -0.001 0.000 1.221 97 E HN 0.457 nan 8.360 nan 0.000 0.414 98 I N 3.181 123.751 120.570 -0.001 0.000 2.397 98 I HA 0.003 4.173 4.170 0.000 0.000 0.291 98 I C 0.913 177.030 176.117 0.001 0.000 1.125 98 I CA 0.103 61.403 61.300 0.000 0.000 1.961 98 I CB -0.646 37.354 38.000 -0.000 0.000 1.508 98 I HN 0.075 nan 8.210 nan 0.000 0.886 99 K N 1.578 121.979 120.400 0.002 0.000 2.244 99 K HA 0.258 4.578 4.320 0.000 0.000 0.242 99 K C 0.588 177.189 176.600 0.002 0.000 1.082 99 K CA -0.016 56.272 56.287 0.002 0.000 0.841 99 K CB 0.314 32.816 32.500 0.003 0.000 1.129 99 K HN 0.316 nan 8.250 nan 0.000 0.516 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658