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 3ofz_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Y N 1.346 121.673 120.300 0.046 0.000 2.625 2 Y HA 1.040 5.590 4.550 -0.000 0.000 0.338 2 Y C -1.175 174.769 175.900 0.074 0.000 1.123 2 Y CA -0.922 57.215 58.100 0.063 0.000 1.046 2 Y CB 0.781 39.279 38.460 0.065 0.000 1.299 2 Y HN 0.921 nan 8.280 nan 0.000 0.464 3 A N 1.054 124.023 122.820 0.248 0.000 2.469 3 A HA 0.827 5.147 4.320 -0.000 0.000 0.299 3 A C -1.019 176.779 177.584 0.357 0.000 1.098 3 A CA -0.379 51.787 52.037 0.215 0.000 0.737 3 A CB 1.450 20.534 19.000 0.140 0.000 1.312 3 A HN 1.674 nan 8.150 nan 0.000 0.414 4 V N -0.550 119.554 119.914 0.318 0.000 2.713 4 V HA 1.001 5.121 4.120 -0.000 0.000 0.307 4 V C -0.677 175.641 176.094 0.373 0.000 1.052 4 V CA -0.717 61.759 62.300 0.293 0.000 0.967 4 V CB 0.955 32.883 31.823 0.175 0.000 1.019 4 V HN 1.702 nan 8.190 nan 0.000 0.459 5 F N 0.681 120.675 119.950 0.073 0.000 2.672 5 F HA 0.636 5.163 4.527 -0.000 0.000 0.311 5 F C -0.991 174.812 175.800 0.005 0.000 1.113 5 F CA -1.102 56.923 58.000 0.042 0.000 0.996 5 F CB 1.553 40.548 39.000 -0.008 0.000 1.286 5 F HN 0.704 nan 8.300 nan 0.000 0.441 6 Q N 2.155 121.934 119.800 -0.034 0.000 2.293 6 Q HA 0.494 4.834 4.340 -0.000 0.000 0.263 6 Q C 0.147 176.074 176.000 -0.123 0.000 1.002 6 Q CA 0.691 56.416 55.803 -0.130 0.000 0.910 6 Q CB 1.520 30.282 28.738 0.040 0.000 1.185 6 Q HN 0.871 nan 8.270 nan 0.000 0.401 7 S N 1.714 117.301 115.700 -0.190 0.000 2.691 7 S HA 0.286 4.756 4.470 -0.000 0.000 0.258 7 S C 0.908 175.535 174.600 0.046 0.000 1.078 7 S CA 0.404 58.563 58.200 -0.067 0.000 1.000 7 S CB 0.504 63.580 63.200 -0.208 0.000 0.942 7 S HN 0.725 nan 8.310 nan 0.000 0.521 8 G N -0.437 108.394 108.800 0.051 0.000 3.441 8 G HA2 0.476 4.436 3.960 -0.000 0.000 0.263 8 G HA3 0.476 4.436 3.960 -0.000 0.000 0.263 8 G C 0.871 175.788 174.900 0.029 0.000 1.014 8 G CA 0.195 45.332 45.100 0.062 0.000 0.833 8 G HN 1.299 nan 8.290 nan 0.000 0.514 9 G N -0.108 108.690 108.800 -0.004 0.000 2.130 9 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 9 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 9 G C -0.132 174.730 174.900 -0.063 0.000 0.999 9 G CA 0.238 45.328 45.100 -0.015 0.000 0.686 9 G HN 0.623 nan 8.290 nan 0.000 0.515 10 K N -0.396 119.927 120.400 -0.130 0.000 2.546 10 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 10 K C -0.087 176.193 176.600 -0.533 0.000 0.937 10 K CA -0.653 55.479 56.287 -0.258 0.000 0.833 10 K CB 1.391 33.766 32.500 -0.209 0.000 1.378 10 K HN 0.299 nan 8.250 nan 0.000 0.432 11 Q N 0.871 120.290 119.800 -0.635 0.000 2.194 11 Q HA 0.597 4.937 4.340 -0.000 0.000 0.245 11 Q C -0.912 174.384 176.000 -1.174 0.000 0.993 11 Q CA -1.033 54.320 55.803 -0.750 0.000 0.930 11 Q CB 1.613 30.150 28.738 -0.335 0.000 1.238 11 Q HN 0.574 nan 8.270 nan 0.000 0.486 12 H N -0.628 118.213 119.070 -0.382 0.000 3.042 12 H HA 0.290 4.846 4.556 -0.000 0.000 0.345 12 H C -1.363 173.914 175.328 -0.084 0.000 1.052 12 H CA -0.647 55.233 56.048 -0.281 0.000 1.311 12 H CB 1.533 31.021 29.762 -0.458 0.000 1.810 12 H HN 0.299 nan 8.280 nan 0.000 0.505 13 R N 2.565 123.113 120.500 0.079 0.000 2.265 13 R HA 0.617 4.957 4.340 -0.000 0.000 0.314 13 R C -1.297 175.096 176.300 0.156 0.000 1.053 13 R CA -0.562 55.605 56.100 0.112 0.000 0.931 13 R CB 0.792 31.068 30.300 -0.039 0.000 1.024 13 R HN 0.423 nan 8.270 nan 0.000 0.457 14 V N 2.875 122.936 119.914 0.245 0.000 3.012 14 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 14 V C -1.280 174.950 176.094 0.226 0.000 1.166 14 V CA -0.444 61.995 62.300 0.232 0.000 0.974 14 V CB 2.933 34.956 31.823 0.334 0.000 1.040 14 V HN 0.917 nan 8.190 nan 0.000 0.428 15 S N 2.960 118.758 115.700 0.163 0.000 2.568 15 S HA 0.525 4.995 4.470 -0.000 0.000 0.293 15 S C -0.867 173.789 174.600 0.093 0.000 1.089 15 S CA -0.824 57.461 58.200 0.142 0.000 0.945 15 S CB 1.764 65.047 63.200 0.138 0.000 1.077 15 S HN 0.945 nan 8.310 nan 0.000 0.485 16 E N 0.263 120.505 120.200 0.070 0.000 2.392 16 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 16 E C 1.005 177.630 176.600 0.042 0.000 1.024 16 E CA 0.071 56.499 56.400 0.046 0.000 0.903 16 E CB 0.063 29.780 29.700 0.028 0.000 0.963 16 E HN 0.911 nan 8.360 nan 0.000 0.432 17 G N 2.528 111.350 108.800 0.036 0.000 2.284 17 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.230 17 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.230 17 G C 0.233 175.156 174.900 0.038 0.000 1.021 17 G CA 0.324 45.444 45.100 0.032 0.000 0.619 17 G HN 0.803 nan 8.290 nan 0.000 0.510 18 Q N 1.636 121.465 119.800 0.049 0.000 2.332 18 Q HA 0.552 4.892 4.340 -0.000 0.000 0.263 18 Q C -0.112 175.921 176.000 0.054 0.000 0.979 18 Q CA 0.443 56.276 55.803 0.051 0.000 0.885 18 Q CB 0.553 29.329 28.738 0.063 0.000 1.218 18 Q HN 0.261 nan 8.270 nan 0.000 0.405 19 T N 2.780 117.360 114.554 0.043 0.000 2.918 19 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 19 T C -0.727 173.993 174.700 0.033 0.000 1.001 19 T CA -0.483 61.642 62.100 0.042 0.000 1.041 19 T CB 1.456 70.343 68.868 0.032 0.000 1.028 19 T HN 0.598 nan 8.240 nan 0.000 0.511 20 V N 1.181 121.110 119.914 0.026 0.000 2.932 20 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 20 V C -1.083 174.989 176.094 -0.036 0.000 1.147 20 V CA -1.245 61.041 62.300 -0.024 0.000 0.951 20 V CB 2.117 33.894 31.823 -0.077 0.000 1.031 20 V HN 0.826 nan 8.190 nan 0.000 0.426 21 R N 3.982 124.441 120.500 -0.068 0.000 2.202 21 R HA 0.698 5.038 4.340 -0.000 0.000 0.334 21 R C -1.012 175.259 176.300 -0.049 0.000 1.036 21 R CA -0.458 55.613 56.100 -0.048 0.000 0.878 21 R CB 0.819 31.041 30.300 -0.130 0.000 1.067 21 R HN 0.856 nan 8.270 nan 0.000 0.457 22 L N 2.312 123.541 121.223 0.010 0.000 2.332 22 L HA 0.414 4.754 4.340 -0.000 0.000 0.269 22 L C 0.601 177.544 176.870 0.122 0.000 1.016 22 L CA -1.132 53.721 54.840 0.021 0.000 0.809 22 L CB 1.410 43.477 42.059 0.014 0.000 1.280 22 L HN 0.476 nan 8.230 nan 0.000 0.447 23 E N 0.942 121.219 120.200 0.128 0.000 2.442 23 E HA -0.019 4.331 4.350 -0.000 0.000 0.260 23 E C -0.319 176.368 176.600 0.146 0.000 1.148 23 E CA 0.018 56.513 56.400 0.159 0.000 0.976 23 E CB 0.468 30.247 29.700 0.132 0.000 0.967 23 E HN 0.310 nan 8.360 nan 0.000 0.454 24 K N 1.608 122.102 120.400 0.158 0.000 2.466 24 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 24 K C -0.571 176.073 176.600 0.073 0.000 1.048 24 K CA -0.139 56.207 56.287 0.099 0.000 1.088 24 K CB 0.174 32.725 32.500 0.086 0.000 0.884 24 K HN 0.107 nan 8.250 nan 0.000 0.478 25 L N 4.108 125.361 121.223 0.049 0.000 2.322 25 L HA 0.133 4.473 4.340 -0.000 0.000 0.279 25 L C 1.106 178.077 176.870 0.168 0.000 1.036 25 L CA 0.204 55.103 54.840 0.099 0.000 0.807 25 L CB 1.523 43.645 42.059 0.104 0.000 1.226 25 L HN 0.693 nan 8.230 nan 0.000 0.433 26 D N 1.323 121.785 120.400 0.103 0.000 2.162 26 D HA -0.016 4.624 4.640 -0.000 0.000 0.203 26 D C 0.800 177.136 176.300 0.060 0.000 0.967 26 D CA 0.572 54.606 54.000 0.056 0.000 0.840 26 D CB 0.204 41.006 40.800 0.003 0.000 0.972 26 D HN 0.196 nan 8.370 nan 0.000 0.482 27 I N 2.097 122.712 120.570 0.076 0.000 3.229 27 I HA -0.193 3.977 4.170 -0.000 0.000 0.341 27 I C 1.356 177.510 176.117 0.062 0.000 1.181 27 I CA -0.573 60.761 61.300 0.056 0.000 1.491 27 I CB -1.222 36.812 38.000 0.057 0.000 1.281 27 I HN -0.122 nan 8.210 nan 0.000 0.524 28 A N 5.621 128.440 122.820 -0.002 0.000 2.482 28 A HA 0.093 4.413 4.320 -0.000 0.000 0.249 28 A C 1.492 179.076 177.584 0.001 0.000 1.114 28 A CA 0.660 52.671 52.037 -0.043 0.000 0.797 28 A CB -0.325 18.651 19.000 -0.039 0.000 1.067 28 A HN 0.849 nan 8.150 nan 0.000 0.514 29 T N -0.050 114.472 114.554 -0.053 0.000 3.007 29 T HA 0.147 4.497 4.350 -0.000 0.000 0.270 29 T C 1.220 175.959 174.700 0.065 0.000 1.107 29 T CA 1.553 63.656 62.100 0.004 0.000 1.118 29 T CB -0.013 68.830 68.868 -0.041 0.000 0.889 29 T HN 1.114 nan 8.240 nan 0.000 0.506 30 G N -0.016 108.805 108.800 0.034 0.000 4.213 30 G HA2 0.255 4.215 3.960 -0.000 0.000 0.274 30 G HA3 0.255 4.215 3.960 -0.000 0.000 0.274 30 G C 0.166 175.074 174.900 0.013 0.000 1.033 30 G CA -0.362 44.756 45.100 0.030 0.000 0.822 30 G HN 0.298 nan 8.290 nan 0.000 0.432 31 E N 0.300 120.506 120.200 0.009 0.000 4.517 31 E HA 0.430 4.780 4.350 -0.000 0.000 0.408 31 E C -0.396 176.190 176.600 -0.023 0.000 1.456 31 E CA 0.206 56.599 56.400 -0.011 0.000 2.449 31 E CB 0.505 30.193 29.700 -0.019 0.000 1.556 31 E HN 0.049 nan 8.360 nan 0.000 0.781 32 T N 0.985 115.510 114.554 -0.048 0.000 2.937 32 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 32 T C -0.551 174.069 174.700 -0.134 0.000 0.991 32 T CA -0.659 61.392 62.100 -0.082 0.000 0.990 32 T CB 1.169 69.990 68.868 -0.078 0.000 0.991 32 T HN 0.339 nan 8.240 nan 0.000 0.440 33 V N 0.935 120.723 119.914 -0.210 0.000 3.096 33 V HA 0.814 4.934 4.120 -0.000 0.000 0.319 33 V C -0.441 175.341 176.094 -0.519 0.000 1.082 33 V CA -0.791 61.297 62.300 -0.354 0.000 1.022 33 V CB 1.934 33.493 31.823 -0.439 0.000 1.103 33 V HN 0.904 nan 8.190 nan 0.000 0.455 34 E N 1.204 121.048 120.200 -0.593 0.000 2.265 34 E HA 0.488 4.838 4.350 -0.000 0.000 0.262 34 E C -1.996 174.291 176.600 -0.522 0.000 0.889 34 E CA -0.606 55.501 56.400 -0.490 0.000 0.789 34 E CB 1.535 31.089 29.700 -0.244 0.000 1.221 34 E HN 0.673 nan 8.360 nan 0.000 0.414 35 F N 2.598 122.456 119.950 -0.153 0.000 2.335 35 F HA 0.376 4.903 4.527 -0.000 0.000 0.365 35 F C 0.854 176.580 175.800 -0.124 0.000 1.122 35 F CA -0.573 57.344 58.000 -0.140 0.000 1.151 35 F CB 1.472 40.301 39.000 -0.285 0.000 1.282 35 F HN 0.535 nan 8.300 nan 0.000 0.513 36 A N 2.541 125.380 122.820 0.032 0.000 2.462 36 A HA 0.368 4.688 4.320 -0.000 0.000 0.261 36 A C 0.072 177.599 177.584 -0.096 0.000 1.323 36 A CA -0.187 51.828 52.037 -0.037 0.000 0.913 36 A CB -0.672 18.294 19.000 -0.056 0.000 1.028 36 A HN 0.565 nan 8.150 nan 0.000 0.511 37 E N -0.269 119.863 120.200 -0.114 0.000 3.626 37 E HA 0.344 4.694 4.350 -0.000 0.000 0.245 37 E C -0.539 176.050 176.600 -0.020 0.000 1.236 37 E CA -0.630 55.563 56.400 -0.346 0.000 1.072 37 E CB -0.705 28.369 29.700 -1.043 0.000 1.309 37 E HN 0.316 nan 8.360 nan 0.000 0.400 38 V N 0.849 120.844 119.914 0.134 0.000 2.546 38 V HA 0.400 4.520 4.120 -0.000 0.000 0.284 38 V C 0.511 176.782 176.094 0.296 0.000 1.050 38 V CA -0.623 61.820 62.300 0.238 0.000 0.981 38 V CB 0.752 32.678 31.823 0.172 0.000 0.990 38 V HN 0.624 nan 8.190 nan 0.000 0.474 39 L N 3.329 124.734 121.223 0.303 0.000 2.607 39 L HA 0.591 4.931 4.340 -0.000 0.000 0.228 39 L C 0.464 177.420 176.870 0.143 0.000 1.123 39 L CA 0.258 55.237 54.840 0.232 0.000 0.890 39 L CB -0.303 41.867 42.059 0.185 0.000 1.103 39 L HN 0.778 nan 8.230 nan 0.000 0.468 40 M N 0.986 120.672 119.600 0.144 0.000 2.447 40 M HA 0.472 4.952 4.480 -0.000 0.000 0.292 40 M C -2.399 173.935 176.300 0.055 0.000 1.083 40 M CA -0.246 55.111 55.300 0.094 0.000 0.907 40 M CB 2.177 34.845 32.600 0.115 0.000 1.829 40 M HN 0.024 nan 8.290 nan 0.000 0.518 41 I N 2.988 123.541 120.570 -0.029 0.000 2.686 41 I HA 0.912 5.082 4.170 -0.000 0.000 0.295 41 I C -0.770 175.207 176.117 -0.234 0.000 1.114 41 I CA -0.811 60.416 61.300 -0.122 0.000 1.038 41 I CB 2.254 40.219 38.000 -0.059 0.000 1.238 41 I HN 0.804 nan 8.210 nan 0.000 0.420 42 A N 4.347 126.897 122.820 -0.450 0.000 2.498 42 A HA 0.790 5.110 4.320 -0.000 0.000 0.298 42 A C -1.265 176.129 177.584 -0.317 0.000 1.075 42 A CA -0.452 51.300 52.037 -0.474 0.000 0.714 42 A CB 2.016 20.479 19.000 -0.896 0.000 1.299 42 A HN 0.904 nan 8.150 nan 0.000 0.407 43 N N -0.181 118.426 118.700 -0.156 0.000 2.515 43 N HA 0.363 5.103 4.740 -0.000 0.000 0.149 43 N C 1.060 176.560 175.510 -0.016 0.000 1.820 43 N CA -0.123 52.887 53.050 -0.067 0.000 1.261 43 N CB 0.484 38.943 38.487 -0.046 0.000 1.662 43 N HN 0.648 nan 8.380 nan 0.000 0.346 44 G N -0.520 108.276 108.800 -0.006 0.000 3.126 44 G HA2 0.194 4.154 3.960 -0.000 0.000 0.224 44 G HA3 0.194 4.154 3.960 -0.000 0.000 0.224 44 G C -0.330 174.571 174.900 0.002 0.000 1.142 44 G CA 0.433 45.538 45.100 0.008 0.000 0.759 44 G HN 0.207 nan 8.290 nan 0.000 0.550 45 E N 0.241 120.434 120.200 -0.012 0.000 2.415 45 E HA 0.208 4.558 4.350 -0.000 0.000 0.302 45 E C -1.095 175.489 176.600 -0.027 0.000 0.907 45 E CA -0.432 55.961 56.400 -0.012 0.000 0.798 45 E CB 2.282 31.978 29.700 -0.007 0.000 1.315 45 E HN 0.323 nan 8.360 nan 0.000 0.396 46 E N 1.349 121.532 120.200 -0.027 0.000 2.442 46 E HA 0.569 4.919 4.350 -0.000 0.000 0.261 46 E C -1.237 175.347 176.600 -0.027 0.000 0.935 46 E CA -0.866 55.505 56.400 -0.048 0.000 0.856 46 E CB 1.425 31.072 29.700 -0.088 0.000 1.571 46 E HN 0.079 nan 8.360 nan 0.000 0.431 47 V N 2.154 122.050 119.914 -0.030 0.000 2.398 47 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 47 V C -1.071 175.028 176.094 0.008 0.000 1.014 47 V CA -0.877 61.419 62.300 -0.007 0.000 0.838 47 V CB 1.010 32.830 31.823 -0.005 0.000 1.018 47 V HN 0.554 nan 8.190 nan 0.000 0.432 48 K N 4.981 125.390 120.400 0.015 0.000 2.174 48 K HA 0.531 4.851 4.320 -0.000 0.000 0.275 48 K C 0.034 176.647 176.600 0.022 0.000 1.015 48 K CA -0.563 55.738 56.287 0.023 0.000 0.933 48 K CB 0.532 33.044 32.500 0.019 0.000 1.025 48 K HN 0.674 nan 8.250 nan 0.000 0.463 49 I N 0.024 120.609 120.570 0.025 0.000 2.691 49 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 49 I C 1.036 177.146 176.117 -0.011 0.000 1.143 49 I CA -0.082 61.227 61.300 0.014 0.000 1.364 49 I CB -0.112 37.884 38.000 -0.007 0.000 1.435 49 I HN 0.775 nan 8.210 nan 0.000 0.551 50 G N 6.137 114.936 108.800 -0.002 0.000 2.529 50 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 50 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 50 G C 0.878 175.762 174.900 -0.026 0.000 1.177 50 G CA 1.378 46.473 45.100 -0.009 0.000 0.773 50 G HN 0.716 nan 8.290 nan 0.000 0.573 51 V N -2.074 117.821 119.914 -0.032 0.000 3.871 51 V HA 0.573 4.693 4.120 -0.000 0.000 0.274 51 V C -2.479 173.535 176.094 -0.134 0.000 1.104 51 V CA -2.026 60.233 62.300 -0.068 0.000 0.852 51 V CB 0.642 32.437 31.823 -0.046 0.000 1.222 51 V HN 0.104 nan 8.190 nan 0.000 0.420 52 P HA 0.550 nan 4.420 nan 0.000 0.288 52 P C -1.356 175.620 177.300 -0.540 0.000 1.267 52 P CA -0.041 62.721 63.100 -0.564 0.000 0.815 52 P CB 0.204 31.341 31.700 -0.938 0.000 0.989 53 F N -1.162 118.811 119.950 0.039 0.000 2.135 53 F HA -0.173 4.354 4.527 -0.000 0.000 0.500 53 F C 0.132 175.954 175.800 0.035 0.000 1.270 53 F CA -0.922 57.105 58.000 0.046 0.000 1.604 53 F CB -2.043 36.986 39.000 0.048 0.000 2.638 53 F HN 0.249 nan 8.300 nan 0.000 0.715 54 V N 2.040 122.090 119.914 0.226 0.000 2.383 54 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 54 V C 1.098 177.253 176.094 0.102 0.000 1.036 54 V CA -0.232 62.142 62.300 0.123 0.000 0.889 54 V CB 1.453 33.329 31.823 0.087 0.000 0.985 54 V HN 0.954 nan 8.190 nan 0.000 0.459 55 D N 5.502 125.949 120.400 0.078 0.000 1.686 55 D HA -0.328 4.312 4.640 -0.000 0.000 0.614 55 D C 1.222 177.554 176.300 0.053 0.000 0.720 55 D CA 2.414 56.449 54.000 0.059 0.000 1.723 55 D CB -0.980 39.842 40.800 0.038 0.000 0.449 55 D HN 1.057 nan 8.370 nan 0.000 0.294 56 G N 0.675 109.497 108.800 0.037 0.000 4.098 56 G HA2 0.483 4.443 3.960 -0.000 0.000 0.300 56 G HA3 0.483 4.443 3.960 -0.000 0.000 0.300 56 G C 0.441 175.353 174.900 0.021 0.000 1.187 56 G CA 0.146 45.261 45.100 0.024 0.000 0.964 56 G HN 0.593 nan 8.290 nan 0.000 0.559 57 G N -0.317 108.505 108.800 0.037 0.000 2.406 57 G HA2 0.479 4.439 3.960 -0.000 0.000 0.251 57 G HA3 0.479 4.439 3.960 -0.000 0.000 0.251 57 G C -0.823 174.089 174.900 0.020 0.000 1.271 57 G CA -0.152 44.970 45.100 0.035 0.000 0.859 57 G HN 0.837 nan 8.290 nan 0.000 0.540 58 V N 3.410 123.328 119.914 0.006 0.000 3.000 58 V HA 0.656 4.776 4.120 -0.000 0.000 0.300 58 V C -1.216 174.862 176.094 -0.028 0.000 1.251 58 V CA -0.973 61.319 62.300 -0.013 0.000 0.972 58 V CB 1.865 33.669 31.823 -0.032 0.000 1.065 58 V HN 0.662 nan 8.190 nan 0.000 0.431 59 I N 5.662 126.204 120.570 -0.046 0.000 2.436 59 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 59 I C -0.212 175.828 176.117 -0.128 0.000 1.010 59 I CA -0.610 60.642 61.300 -0.081 0.000 1.098 59 I CB 1.986 39.889 38.000 -0.162 0.000 1.266 59 I HN 0.543 nan 8.210 nan 0.000 0.434 60 K N 4.770 125.098 120.400 -0.120 0.000 2.156 60 K HA 0.905 5.225 4.320 -0.000 0.000 0.254 60 K C -0.866 175.659 176.600 -0.124 0.000 0.950 60 K CA -0.562 55.628 56.287 -0.160 0.000 0.849 60 K CB 2.341 34.773 32.500 -0.113 0.000 1.100 60 K HN 0.698 nan 8.250 nan 0.000 0.434 61 A N 1.745 124.471 122.820 -0.157 0.000 2.612 61 A HA 0.362 4.682 4.320 -0.000 0.000 0.293 61 A C -1.774 175.763 177.584 -0.078 0.000 1.075 61 A CA -0.941 51.053 52.037 -0.072 0.000 0.680 61 A CB 1.247 20.255 19.000 0.012 0.000 1.279 61 A HN 0.808 nan 8.150 nan 0.000 0.411 62 E N 0.637 120.822 120.200 -0.025 0.000 2.158 62 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 62 E C 0.012 176.623 176.600 0.020 0.000 0.911 62 E CA -0.841 55.550 56.400 -0.015 0.000 0.767 62 E CB 1.797 31.493 29.700 -0.007 0.000 1.120 62 E HN 1.416 nan 8.360 nan 0.000 0.405 63 V N 2.011 121.943 119.914 0.029 0.000 3.032 63 V HA 0.168 4.288 4.120 -0.000 0.000 0.307 63 V C -0.191 175.949 176.094 0.075 0.000 1.097 63 V CA -0.037 62.301 62.300 0.063 0.000 1.191 63 V CB 0.989 32.878 31.823 0.111 0.000 0.964 63 V HN 0.621 nan 8.190 nan 0.000 0.494 64 V N 5.013 124.980 119.914 0.088 0.000 2.811 64 V HA 0.740 4.860 4.120 -0.000 0.000 0.266 64 V C 0.137 176.305 176.094 0.124 0.000 0.872 64 V CA 0.096 62.452 62.300 0.093 0.000 0.992 64 V CB -0.270 31.598 31.823 0.076 0.000 1.016 64 V HN 2.420 nan 8.190 nan 0.000 0.496 65 A N 1.835 124.753 122.820 0.164 0.000 2.435 65 A HA -0.083 4.237 4.320 -0.000 0.000 0.686 65 A C -0.325 177.381 177.584 0.203 0.000 0.138 65 A CA -0.002 52.149 52.037 0.190 0.000 0.024 65 A CB -1.031 18.063 19.000 0.155 0.000 3.974 65 A HN 0.815 nan 8.150 nan 0.000 0.548 66 H N 0.485 119.548 119.070 -0.011 0.000 2.544 66 H HA 0.743 5.299 4.556 -0.000 0.000 0.342 66 H C 0.812 175.961 175.328 -0.299 0.000 1.185 66 H CA 0.060 56.021 56.048 -0.144 0.000 1.264 66 H CB 1.961 31.653 29.762 -0.117 0.000 1.607 66 H HN 1.497 nan 8.280 nan 0.000 0.550 67 G N 0.206 108.517 108.800 -0.815 0.000 2.554 67 G HA2 0.348 4.308 3.960 -0.000 0.000 0.306 67 G HA3 0.348 4.308 3.960 -0.000 0.000 0.306 67 G C -1.474 172.864 174.900 -0.936 0.000 1.320 67 G CA -0.853 43.748 45.100 -0.831 0.000 0.800 67 G HN 0.429 nan 8.290 nan 0.000 0.481 68 R N -0.316 120.039 120.500 -0.241 0.000 2.561 68 R HA 0.558 4.898 4.340 -0.000 0.000 0.297 68 R C 0.490 176.909 176.300 0.198 0.000 0.969 68 R CA -0.461 55.529 56.100 -0.184 0.000 0.879 68 R CB 2.059 31.983 30.300 -0.626 0.000 1.178 68 R HN 0.812 nan 8.270 nan 0.000 0.445 69 G N 1.410 110.308 108.800 0.163 0.000 2.712 69 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.258 69 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.258 69 G C -0.274 174.603 174.900 -0.039 0.000 1.241 69 G CA -0.441 44.681 45.100 0.038 0.000 0.923 69 G HN 0.533 nan 8.290 nan 0.000 0.548 70 E N -0.006 120.169 120.200 -0.042 0.000 2.360 70 E HA 0.097 4.447 4.350 -0.000 0.000 0.269 70 E C 0.387 176.954 176.600 -0.056 0.000 1.022 70 E CA -0.143 56.230 56.400 -0.046 0.000 0.887 70 E CB 0.958 30.638 29.700 -0.034 0.000 0.990 70 E HN 0.364 nan 8.360 nan 0.000 0.426 71 K N 1.373 121.735 120.400 -0.063 0.000 2.508 71 K HA 0.004 4.324 4.320 -0.000 0.000 0.273 71 K C -0.643 175.946 176.600 -0.018 0.000 0.964 71 K CA 0.173 56.426 56.287 -0.057 0.000 0.948 71 K CB 0.531 33.004 32.500 -0.045 0.000 0.917 71 K HN 0.277 nan 8.250 nan 0.000 0.512 72 V N 2.617 122.540 119.914 0.015 0.000 2.808 72 V HA 0.389 4.509 4.120 -0.000 0.000 0.308 72 V C -1.574 174.547 176.094 0.045 0.000 1.099 72 V CA -0.995 61.326 62.300 0.035 0.000 0.920 72 V CB 1.968 33.825 31.823 0.057 0.000 1.014 72 V HN 0.640 nan 8.190 nan 0.000 0.425 73 K N 5.162 125.577 120.400 0.025 0.000 2.312 73 K HA 0.471 4.791 4.320 -0.000 0.000 0.287 73 K C -0.731 175.882 176.600 0.023 0.000 1.062 73 K CA -0.115 56.184 56.287 0.020 0.000 0.934 73 K CB 1.090 33.593 32.500 0.006 0.000 1.027 73 K HN 0.672 nan 8.250 nan 0.000 0.478 74 I N 3.739 124.325 120.570 0.026 0.000 2.312 74 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 74 I C -0.245 175.882 176.117 0.016 0.000 1.031 74 I CA -0.384 60.927 61.300 0.019 0.000 1.293 74 I CB 1.274 39.284 38.000 0.016 0.000 1.403 74 I HN 0.125 nan 8.210 nan 0.000 0.484 75 V N 7.422 127.348 119.914 0.019 0.000 2.495 75 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 75 V C -0.236 175.887 176.094 0.049 0.000 1.031 75 V CA -0.938 61.376 62.300 0.023 0.000 0.871 75 V CB 1.706 33.539 31.823 0.015 0.000 0.988 75 V HN 0.562 nan 8.190 nan 0.000 0.432 76 K N 5.260 125.687 120.400 0.046 0.000 2.545 76 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 76 K C -1.471 175.178 176.600 0.081 0.000 0.948 76 K CA -0.407 55.927 56.287 0.078 0.000 0.827 76 K CB 2.605 35.149 32.500 0.075 0.000 1.128 76 K HN 0.577 nan 8.250 nan 0.000 0.429 77 F N 2.188 122.140 119.950 0.003 0.000 2.561 77 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 77 F C -0.941 174.925 175.800 0.110 0.000 1.126 77 F CA -0.842 57.163 58.000 0.008 0.000 0.918 77 F CB 1.741 40.741 39.000 -0.000 0.000 1.199 77 F HN 0.394 nan 8.300 nan 0.000 0.444 78 R N 6.014 126.254 120.500 -0.433 0.000 2.358 78 R HA 0.379 4.719 4.340 -0.000 0.000 0.309 78 R C -0.817 175.193 176.300 -0.482 0.000 1.026 78 R CA -0.761 55.194 56.100 -0.241 0.000 0.909 78 R CB 0.573 30.903 30.300 0.049 0.000 1.153 78 R HN 0.757 nan 8.270 nan 0.000 0.515 79 R N 3.086 123.367 120.500 -0.365 0.000 2.638 79 R HA 0.049 4.389 4.340 -0.000 0.000 0.268 79 R C -0.291 175.937 176.300 -0.120 0.000 1.006 79 R CA 0.109 56.077 56.100 -0.221 0.000 1.088 79 R CB 0.267 30.614 30.300 0.079 0.000 0.950 79 R HN 0.771 nan 8.270 nan 0.000 0.419 80 R N -0.445 120.015 120.500 -0.066 0.000 4.010 80 R HA -0.158 4.182 4.340 -0.000 0.000 0.409 80 R C -0.279 176.007 176.300 -0.022 0.000 1.120 80 R CA 1.649 57.737 56.100 -0.021 0.000 1.244 80 R CB -0.862 29.436 30.300 -0.005 0.000 1.799 80 R HN 0.590 nan 8.270 nan 0.000 0.559 81 K N 0.717 121.087 120.400 -0.050 0.000 2.832 81 K HA 0.088 4.408 4.320 -0.000 0.000 0.211 81 K C -0.064 176.599 176.600 0.105 0.000 1.112 81 K CA -0.457 55.834 56.287 0.006 0.000 1.108 81 K CB -0.091 32.389 32.500 -0.032 0.000 0.899 81 K HN 0.236 nan 8.250 nan 0.000 0.464 82 H N 0.459 119.512 119.070 -0.028 0.000 2.529 82 H HA -0.287 4.269 4.556 -0.000 0.000 0.319 82 H C -1.465 173.904 175.328 0.068 0.000 1.072 82 H CA 0.818 56.872 56.048 0.010 0.000 1.126 82 H CB -1.586 28.188 29.762 0.021 0.000 1.474 82 H HN 0.444 nan 8.280 nan 0.000 0.406 83 Y N 0.334 120.585 120.300 -0.081 0.000 2.482 83 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 83 Y C -1.332 174.490 175.900 -0.130 0.000 1.091 83 Y CA -0.461 57.562 58.100 -0.129 0.000 1.027 83 Y CB 1.189 39.576 38.460 -0.122 0.000 1.306 83 Y HN 0.429 nan 8.280 nan 0.000 0.446 84 R N 3.612 123.557 120.500 -0.926 0.000 2.725 84 R HA 0.603 4.943 4.340 -0.000 0.000 0.254 84 R C -2.276 173.677 176.300 -0.578 0.000 1.076 84 R CA -1.262 54.420 56.100 -0.697 0.000 0.940 84 R CB 1.364 31.622 30.300 -0.070 0.000 1.260 84 R HN 0.609 nan 8.270 nan 0.000 0.466 85 K N 1.582 121.732 120.400 -0.418 0.000 2.444 85 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 85 K C -1.053 175.495 176.600 -0.086 0.000 0.993 85 K CA -1.136 55.032 56.287 -0.197 0.000 0.847 85 K CB 2.466 34.883 32.500 -0.139 0.000 1.340 85 K HN 0.575 nan 8.250 nan 0.000 0.446 86 Q N 0.395 120.168 119.800 -0.046 0.000 2.423 86 Q HA 0.340 4.680 4.340 -0.000 0.000 0.278 86 Q C -1.783 174.214 176.000 -0.005 0.000 1.097 86 Q CA -0.862 54.930 55.803 -0.018 0.000 0.809 86 Q CB 2.896 31.624 28.738 -0.016 0.000 1.391 86 Q HN 0.577 nan 8.270 nan 0.000 0.428 87 Q N 0.349 120.154 119.800 0.008 0.000 2.352 87 Q HA 0.614 4.954 4.340 -0.000 0.000 0.270 87 Q C -1.548 174.474 176.000 0.037 0.000 1.006 87 Q CA -0.655 55.161 55.803 0.022 0.000 0.880 87 Q CB 1.755 30.509 28.738 0.026 0.000 1.392 87 Q HN 0.803 nan 8.270 nan 0.000 0.401 88 G N 1.836 110.661 108.800 0.043 0.000 2.343 88 G HA2 0.541 4.501 3.960 -0.000 0.000 0.319 88 G HA3 0.541 4.501 3.960 -0.000 0.000 0.319 88 G C -1.489 173.472 174.900 0.102 0.000 1.126 88 G CA -0.071 45.059 45.100 0.050 0.000 0.889 88 G HN 0.710 nan 8.290 nan 0.000 0.457 89 H N 0.774 119.834 119.070 -0.017 0.000 2.974 89 H HA 0.558 5.114 4.556 -0.000 0.000 0.366 89 H C 0.481 175.789 175.328 -0.035 0.000 1.155 89 H CA -0.859 55.176 56.048 -0.020 0.000 1.186 89 H CB 1.783 31.543 29.762 -0.003 0.000 1.799 89 H HN 0.395 nan 8.280 nan 0.000 0.541 90 R N 1.317 121.308 120.500 -0.847 0.000 2.191 90 R HA 0.133 4.473 4.340 -0.000 0.000 0.187 90 R C -0.685 175.290 176.300 -0.541 0.000 1.078 90 R CA 0.419 56.195 56.100 -0.540 0.000 1.139 90 R CB 0.471 30.530 30.300 -0.400 0.000 1.120 90 R HN 0.730 nan 8.270 nan 0.000 0.536 91 Q N -0.430 118.984 119.800 -0.643 0.000 2.375 91 Q HA -0.138 4.202 4.340 -0.000 0.000 0.245 91 Q C -1.644 174.324 176.000 -0.054 0.000 1.129 91 Q CA 0.175 55.846 55.803 -0.221 0.000 0.513 91 Q CB -1.233 27.536 28.738 0.053 0.000 0.631 91 Q HN 0.229 nan 8.270 nan 0.000 0.320 92 W N 4.643 125.982 121.300 0.065 0.000 1.741 92 W HA 0.556 5.216 4.660 0.000 0.000 0.363 92 W C 0.748 177.380 176.519 0.189 0.000 1.564 92 W CA 1.132 58.500 57.345 0.038 0.000 1.688 92 W CB 0.403 29.857 29.460 -0.010 0.000 1.382 92 W HN 0.716 nan 8.180 nan 0.000 0.725 93 F N -1.680 118.496 119.950 0.377 0.000 2.804 93 F HA 0.439 4.966 4.527 -0.000 0.000 0.320 93 F C -0.949 174.890 175.800 0.065 0.000 1.135 93 F CA -1.401 56.698 58.000 0.164 0.000 0.947 93 F CB 0.231 39.288 39.000 0.094 0.000 1.260 93 F HN 0.283 nan 8.300 nan 0.000 0.447 94 T N -0.333 114.298 114.554 0.129 0.000 2.876 94 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 94 T C -1.630 173.132 174.700 0.103 0.000 1.014 94 T CA -0.581 61.411 62.100 -0.180 0.000 0.986 94 T CB 2.030 70.458 68.868 -0.732 0.000 1.021 94 T HN 0.663 nan 8.240 nan 0.000 0.458 95 D N 1.671 122.144 120.400 0.122 0.000 2.198 95 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 95 D C -0.055 176.292 176.300 0.077 0.000 1.010 95 D CA -0.307 53.766 54.000 0.121 0.000 0.880 95 D CB 1.938 42.825 40.800 0.146 0.000 1.209 95 D HN 0.756 nan 8.370 nan 0.000 0.451 96 V N -1.034 118.931 119.914 0.085 0.000 2.876 96 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 96 V C 0.532 176.674 176.094 0.081 0.000 1.085 96 V CA -0.786 61.570 62.300 0.093 0.000 0.945 96 V CB 2.670 34.587 31.823 0.156 0.000 1.017 96 V HN 0.481 nan 8.190 nan 0.000 0.428 97 K N 2.170 122.607 120.400 0.062 0.000 2.323 97 K HA 0.358 4.678 4.320 -0.000 0.000 0.197 97 K C 0.043 176.673 176.600 0.049 0.000 1.043 97 K CA 0.187 56.504 56.287 0.050 0.000 0.997 97 K CB 0.150 32.672 32.500 0.037 0.000 0.807 97 K HN 0.751 nan 8.250 nan 0.000 0.497 98 I N 2.122 122.721 120.570 0.048 0.000 7.932 98 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 98 I C 0.537 176.664 176.117 0.017 0.000 1.847 98 I CA 1.005 62.327 61.300 0.036 0.000 2.038 98 I CB -1.383 36.653 38.000 0.061 0.000 3.738 98 I HN 0.424 nan 8.210 nan 0.000 0.169 99 T N 1.161 115.711 114.554 -0.006 0.000 2.986 99 T HA 0.319 4.669 4.350 -0.000 0.000 0.264 99 T C 1.098 175.789 174.700 -0.015 0.000 0.964 99 T CA 0.670 62.766 62.100 -0.008 0.000 0.895 99 T CB 0.874 69.733 68.868 -0.015 0.000 1.163 99 T HN 0.743 nan 8.240 nan 0.000 0.517 100 G N 2.827 111.610 108.800 -0.027 0.000 2.908 100 G HA2 0.398 4.358 3.960 -0.000 0.000 0.188 100 G HA3 0.398 4.358 3.960 -0.000 0.000 0.188 100 G C 0.489 175.377 174.900 -0.020 0.000 1.903 100 G CA 0.220 45.300 45.100 -0.034 0.000 0.883 100 G HN 0.685 nan 8.290 nan 0.000 0.515 101 I N 0.643 121.199 120.570 -0.022 0.000 6.521 101 I HA -0.169 4.001 4.170 -0.000 0.000 0.126 101 I C -0.079 176.031 176.117 -0.013 0.000 1.822 101 I CA 0.097 61.391 61.300 -0.009 0.000 2.063 101 I CB -3.154 34.850 38.000 0.007 0.000 3.493 101 I HN 0.097 nan 8.210 nan 0.000 0.177 102 S N 1.547 117.236 115.700 -0.018 0.000 2.465 102 S HA 0.588 5.057 4.470 -0.000 0.000 0.280 102 S C 1.222 175.816 174.600 -0.011 0.000 1.232 102 S CA 0.013 58.203 58.200 -0.016 0.000 1.066 102 S CB 1.411 64.598 63.200 -0.021 0.000 0.929 102 S HN 0.743 nan 8.310 nan 0.000 0.494 103 A N 0.000 122.813 122.820 -0.011 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 103 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486