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 2vtx_1_A DATA FIRST_RESID 16 DATA SEQUENCE DLIWGCELNE QNKTFEFKVX XXXXXCEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VDXXXXXEKS VPIATLKPSI LPMATMVGIE LDPPVTFRLK AGSGPLYISG DATA SEQUENCE QHV 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.340 176.300 0.066 0.000 2.045 16 D CA 0.000 54.018 54.000 0.030 0.000 0.868 16 D CB 0.000 40.818 40.800 0.030 0.000 0.688 17 L N 1.339 122.643 121.223 0.136 0.000 2.525 17 L HA 0.452 4.792 4.340 0.000 0.000 0.278 17 L C 0.339 177.282 176.870 0.122 0.000 1.218 17 L CA -0.045 54.883 54.840 0.147 0.000 0.878 17 L CB 0.720 42.895 42.059 0.194 0.000 1.127 17 L HN 0.629 nan 8.230 nan 0.000 0.492 18 I N 4.857 125.468 120.570 0.068 0.000 2.648 18 I HA 0.038 4.208 4.170 0.000 0.000 0.284 18 I C -0.603 175.575 176.117 0.102 0.000 1.153 18 I CA 0.564 61.887 61.300 0.038 0.000 1.426 18 I CB 0.479 38.477 38.000 -0.003 0.000 1.381 18 I HN 0.576 nan 8.210 nan 0.000 0.571 19 W N 7.144 128.349 121.300 -0.159 0.000 2.706 19 W HA 0.771 5.431 4.660 0.000 0.000 0.346 19 W C -0.517 175.912 176.519 -0.150 0.000 1.071 19 W CA -0.420 56.850 57.345 -0.124 0.000 1.206 19 W CB 1.693 31.017 29.460 -0.227 0.000 1.413 19 W HN 0.656 nan 8.180 nan 0.000 0.542 20 G N 1.501 109.523 108.800 -1.296 0.000 2.677 20 G HA2 0.636 4.596 3.960 0.000 0.000 0.291 20 G HA3 0.636 4.596 3.960 0.000 0.000 0.291 20 G C -1.686 172.260 174.900 -1.590 0.000 1.435 20 G CA -0.428 43.838 45.100 -1.390 0.000 0.826 20 G HN 1.235 nan 8.290 nan 0.000 0.491 21 C N -0.692 117.872 119.300 -1.227 0.000 3.090 21 C HA 0.886 5.346 4.460 0.000 0.000 0.305 21 C C -0.658 174.068 174.990 -0.439 0.000 1.292 21 C CA -1.019 57.450 59.018 -0.915 0.000 1.482 21 C CB 1.419 28.279 27.740 -1.466 0.000 1.897 21 C HN 0.987 nan 8.230 nan 0.000 0.469 22 E N 1.692 121.755 120.200 -0.229 0.000 2.113 22 E HA 0.646 4.996 4.350 0.000 0.000 0.273 22 E C -1.243 175.308 176.600 -0.082 0.000 0.924 22 E CA -0.465 55.864 56.400 -0.118 0.000 0.764 22 E CB 0.870 30.563 29.700 -0.013 0.000 1.104 22 E HN 0.733 nan 8.360 nan 0.000 0.406 23 L N 4.666 125.832 121.223 -0.095 0.000 2.325 23 L HA 0.537 4.878 4.340 0.000 0.000 0.279 23 L C -0.122 176.728 176.870 -0.033 0.000 1.054 23 L CA -0.752 54.090 54.840 0.004 0.000 0.804 23 L CB 1.013 43.103 42.059 0.053 0.000 1.200 23 L HN 0.677 nan 8.230 nan 0.000 0.436 24 N N -0.708 117.998 118.700 0.010 0.000 3.308 24 N HA 0.092 4.832 4.740 0.000 0.000 0.276 24 N C 0.002 175.524 175.510 0.020 0.000 1.533 24 N CA -0.915 52.134 53.050 -0.000 0.000 0.878 24 N CB 0.741 39.213 38.487 -0.024 0.000 1.566 24 N HN 0.485 nan 8.380 nan 0.000 0.546 25 E N -0.771 119.436 120.200 0.012 0.000 2.077 25 E HA -0.216 4.134 4.350 0.000 0.000 0.193 25 E C 0.895 177.506 176.600 0.019 0.000 0.989 25 E CA 1.666 58.072 56.400 0.010 0.000 0.800 25 E CB 0.054 29.755 29.700 0.002 0.000 0.746 25 E HN 0.586 nan 8.360 nan 0.000 0.452 26 Q N 0.282 120.095 119.800 0.022 0.000 2.046 26 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 26 Q C 0.307 176.331 176.000 0.041 0.000 0.975 26 Q CA 0.924 56.744 55.803 0.028 0.000 0.836 26 Q CB 0.195 28.949 28.738 0.027 0.000 0.896 26 Q HN 0.035 nan 8.270 nan 0.000 0.428 27 N N 0.647 119.380 118.700 0.055 0.000 3.044 27 N HA 0.134 4.874 4.740 0.000 0.000 0.254 27 N C -0.290 175.278 175.510 0.097 0.000 1.253 27 N CA -0.051 53.048 53.050 0.081 0.000 0.944 27 N CB 0.889 39.438 38.487 0.104 0.000 1.217 27 N HN 0.177 nan 8.380 nan 0.000 0.498 28 K N -0.294 120.155 120.400 0.082 0.000 2.211 28 K HA 0.007 4.327 4.320 0.000 0.000 0.203 28 K C 0.217 176.897 176.600 0.134 0.000 1.050 28 K CA 0.889 57.230 56.287 0.090 0.000 0.945 28 K CB 0.231 32.769 32.500 0.064 0.000 0.732 28 K HN 0.187 nan 8.250 nan 0.000 0.451 29 T N 0.606 115.247 114.554 0.145 0.000 2.807 29 T HA 0.398 4.749 4.350 0.000 0.000 0.279 29 T C -1.358 173.495 174.700 0.254 0.000 0.993 29 T CA -0.553 61.655 62.100 0.180 0.000 0.970 29 T CB 1.111 70.043 68.868 0.108 0.000 0.950 29 T HN 0.001 nan 8.240 nan 0.000 0.441 30 F N 2.675 122.755 119.950 0.217 0.000 2.539 30 F HA 0.448 4.975 4.527 0.000 0.000 0.328 30 F C -0.139 175.859 175.800 0.330 0.000 1.148 30 F CA -0.783 57.383 58.000 0.277 0.000 0.940 30 F CB 1.224 40.426 39.000 0.336 0.000 1.194 30 F HN 0.515 nan 8.300 nan 0.000 0.438 31 E N 7.052 127.222 120.200 -0.050 0.000 2.115 31 E HA 0.204 4.554 4.350 0.000 0.000 0.282 31 E C -1.637 175.060 176.600 0.162 0.000 0.987 31 E CA -0.714 55.731 56.400 0.075 0.000 0.797 31 E CB 0.853 30.531 29.700 -0.036 0.000 1.086 31 E HN 0.576 nan 8.360 nan 0.000 0.397 32 F N 4.855 124.976 119.950 0.285 0.000 2.410 32 F HA 0.429 4.956 4.527 0.000 0.000 0.349 32 F C -0.771 175.105 175.800 0.127 0.000 1.117 32 F CA -0.432 57.778 58.000 0.350 0.000 1.104 32 F CB 0.748 39.976 39.000 0.380 0.000 1.122 32 F HN 0.256 nan 8.300 nan 0.000 0.483 33 K N 5.757 125.734 120.400 -0.703 0.000 2.378 33 K HA 0.486 4.807 4.320 0.000 0.000 0.252 33 K C -1.118 175.045 176.600 -0.728 0.000 0.931 33 K CA -0.967 54.992 56.287 -0.547 0.000 0.794 33 K CB 2.763 35.115 32.500 -0.247 0.000 1.181 33 K HN 0.576 nan 8.250 nan 0.000 0.425 42 E N 0.667 120.599 120.200 -0.447 0.000 3.275 42 E HA 0.362 4.712 4.350 0.000 0.000 0.182 42 E C -0.426 176.064 176.600 -0.185 0.000 1.217 42 E CA 0.943 57.194 56.400 -0.247 0.000 1.276 42 E CB -0.163 29.483 29.700 -0.090 0.000 1.980 42 E HN 0.429 nan 8.360 nan 0.000 0.516 43 H N 0.949 120.045 119.070 0.043 0.000 4.216 43 H HA -0.062 4.494 4.556 0.000 0.000 0.326 43 H C -0.930 174.452 175.328 0.090 0.000 0.805 43 H CA 0.347 56.438 56.048 0.072 0.000 0.942 43 H CB -1.536 28.278 29.762 0.087 0.000 1.248 43 H HN 0.450 nan 8.280 nan 0.000 0.338 44 Q N 1.646 121.559 119.800 0.187 0.000 2.417 44 Q HA 0.310 4.650 4.340 0.000 0.000 0.241 44 Q C 0.591 176.620 176.000 0.048 0.000 1.008 44 Q CA -0.681 55.182 55.803 0.099 0.000 0.901 44 Q CB 1.551 30.319 28.738 0.049 0.000 1.259 44 Q HN 0.401 nan 8.270 nan 0.000 0.489 45 L N 1.071 122.245 121.223 -0.082 0.000 2.264 45 L HA 0.433 4.773 4.340 0.000 0.000 0.289 45 L C -1.010 175.743 176.870 -0.196 0.000 1.044 45 L CA -0.101 54.556 54.840 -0.304 0.000 0.807 45 L CB 0.962 42.626 42.059 -0.659 0.000 1.192 45 L HN 0.645 nan 8.230 nan 0.000 0.425 46 A N 6.636 129.352 122.820 -0.173 0.000 2.260 46 A HA 0.602 4.922 4.320 0.000 0.000 0.314 46 A C -0.565 176.964 177.584 -0.091 0.000 1.257 46 A CA -0.600 51.379 52.037 -0.096 0.000 0.871 46 A CB 0.119 19.079 19.000 -0.067 0.000 1.166 46 A HN 0.746 nan 8.150 nan 0.000 0.522 47 L N 2.942 124.137 121.223 -0.048 0.000 2.371 47 L HA 0.378 4.718 4.340 0.000 0.000 0.272 47 L C 1.138 177.997 176.870 -0.019 0.000 1.124 47 L CA -0.763 54.063 54.840 -0.024 0.000 0.816 47 L CB 0.845 42.910 42.059 0.010 0.000 1.129 47 L HN 0.812 nan 8.230 nan 0.000 0.448 48 R N 0.668 121.157 120.500 -0.018 0.000 2.140 48 R HA 0.204 4.544 4.340 0.000 0.000 0.200 48 R C 0.444 176.731 176.300 -0.022 0.000 1.069 48 R CA 0.722 56.809 56.100 -0.022 0.000 1.088 48 R CB 0.324 30.608 30.300 -0.028 0.000 1.012 48 R HN 0.804 nan 8.270 nan 0.000 0.500 49 T N -2.313 112.222 114.554 -0.031 0.000 2.843 49 T HA 0.639 4.989 4.350 0.000 0.000 0.302 49 T C -0.814 173.862 174.700 -0.040 0.000 1.232 49 T CA -0.713 61.369 62.100 -0.031 0.000 1.009 49 T CB 2.216 71.062 68.868 -0.037 0.000 1.254 49 T HN -0.181 nan 8.240 nan 0.000 0.504 50 V N 1.010 120.907 119.914 -0.028 0.000 2.789 50 V HA 0.831 4.951 4.120 0.000 0.000 0.311 50 V C -0.076 176.010 176.094 -0.015 0.000 1.073 50 V CA -0.546 61.736 62.300 -0.029 0.000 0.921 50 V CB 1.376 33.189 31.823 -0.018 0.000 1.009 50 V HN 1.559 nan 8.190 nan 0.000 0.426 51 C N 3.888 123.189 119.300 0.002 0.000 3.239 51 C HA 0.752 5.212 4.460 0.000 0.000 0.329 51 C C -1.086 173.916 174.990 0.020 0.000 1.252 51 C CA -1.054 57.973 59.018 0.014 0.000 1.323 51 C CB 0.490 28.248 27.740 0.029 0.000 1.663 51 C HN 0.807 nan 8.230 nan 0.000 0.487 52 L N 2.343 123.541 121.223 -0.042 0.000 2.379 52 L HA 0.686 5.026 4.340 0.000 0.000 0.269 52 L C 1.192 178.070 176.870 0.014 0.000 1.084 52 L CA 0.176 54.937 54.840 -0.132 0.000 0.802 52 L CB 1.066 42.982 42.059 -0.238 0.000 1.175 52 L HN 1.090 nan 8.230 nan 0.000 0.448 53 G N -0.210 108.563 108.800 -0.045 0.000 2.537 53 G HA2 0.120 4.081 3.960 0.000 0.000 0.273 53 G HA3 0.120 4.081 3.960 0.000 0.000 0.273 53 G C 0.499 175.411 174.900 0.021 0.000 1.189 53 G CA -0.287 44.882 45.100 0.115 0.000 0.881 53 G HN 0.831 nan 8.290 nan 0.000 0.535 54 D N -0.342 120.084 120.400 0.044 0.000 2.317 54 D HA -0.046 4.594 4.640 0.000 0.000 0.211 54 D C 1.119 177.418 176.300 -0.002 0.000 0.966 54 D CA 0.603 54.609 54.000 0.009 0.000 0.876 54 D CB 0.239 41.044 40.800 0.009 0.000 0.927 54 D HN 0.179 nan 8.370 nan 0.000 0.519 55 K N 0.569 120.971 120.400 0.003 0.000 2.372 55 K HA 0.359 4.679 4.320 0.000 0.000 0.200 55 K C 0.507 177.105 176.600 -0.003 0.000 1.022 55 K CA -0.296 55.991 56.287 0.000 0.000 1.125 55 K CB 0.560 33.063 32.500 0.006 0.000 0.855 55 K HN 0.199 nan 8.250 nan 0.000 0.524 56 A N 1.669 124.477 122.820 -0.019 0.000 2.520 56 A HA 0.021 4.341 4.320 0.000 0.000 0.235 56 A C 0.314 177.923 177.584 0.041 0.000 1.065 56 A CA 0.223 52.265 52.037 0.008 0.000 0.764 56 A CB 0.174 19.117 19.000 -0.094 0.000 1.002 56 A HN 0.180 nan 8.150 nan 0.000 0.502 57 K N 0.014 120.472 120.400 0.096 0.000 2.180 57 K HA 0.116 4.436 4.320 0.000 0.000 0.251 57 K C -0.479 176.163 176.600 0.070 0.000 1.014 57 K CA -0.203 56.116 56.287 0.055 0.000 0.913 57 K CB 0.432 32.948 32.500 0.027 0.000 1.008 57 K HN 0.694 nan 8.250 nan 0.000 0.490 58 D N 2.760 123.160 120.400 0.001 0.000 2.522 58 D HA 0.037 4.677 4.640 0.000 0.000 0.218 58 D C -0.916 175.331 176.300 -0.088 0.000 1.149 58 D CA -0.060 53.913 54.000 -0.045 0.000 0.981 58 D CB -0.181 40.581 40.800 -0.062 0.000 1.041 58 D HN 0.484 nan 8.370 nan 0.000 0.518 59 E N 0.369 120.531 120.200 -0.063 0.000 2.454 59 E HA 0.315 4.665 4.350 0.000 0.000 0.279 59 E C -0.940 175.598 176.600 -0.103 0.000 1.029 59 E CA -0.984 55.328 56.400 -0.146 0.000 0.831 59 E CB 0.431 30.082 29.700 -0.082 0.000 1.405 59 E HN -0.009 nan 8.360 nan 0.000 0.463 60 F N 0.928 120.916 119.950 0.062 0.000 2.443 60 F HA 0.265 4.792 4.527 0.000 0.000 0.353 60 F C 0.254 176.101 175.800 0.079 0.000 1.101 60 F CA 0.123 58.185 58.000 0.102 0.000 1.226 60 F CB 0.637 39.663 39.000 0.043 0.000 1.140 60 F HN 0.378 nan 8.300 nan 0.000 0.557 61 H N 3.344 122.531 119.070 0.194 0.000 2.469 61 H HA 0.620 5.177 4.556 0.000 0.000 0.342 61 H C -0.689 174.705 175.328 0.108 0.000 1.115 61 H CA -0.583 55.528 56.048 0.104 0.000 1.204 61 H CB 1.404 31.194 29.762 0.046 0.000 1.492 61 H HN 0.398 nan 8.280 nan 0.000 0.499 62 I N 2.442 123.114 120.570 0.169 0.000 2.545 62 I HA 0.340 4.510 4.170 0.000 0.000 0.292 62 I C -0.851 175.335 176.117 0.113 0.000 1.040 62 I CA -1.014 60.360 61.300 0.124 0.000 1.068 62 I CB 2.282 40.328 38.000 0.076 0.000 1.251 62 I HN 0.290 nan 8.210 nan 0.000 0.424 63 V N 6.425 126.407 119.914 0.113 0.000 2.680 63 V HA 0.686 4.806 4.120 0.000 0.000 0.309 63 V C -1.011 175.165 176.094 0.136 0.000 1.052 63 V CA 0.004 62.383 62.300 0.133 0.000 0.908 63 V CB 1.967 33.874 31.823 0.140 0.000 1.001 63 V HN 0.910 nan 8.190 nan 0.000 0.431 64 E N 5.658 125.949 120.200 0.152 0.000 2.367 64 E HA 0.561 4.911 4.350 0.000 0.000 0.273 64 E C -1.503 175.168 176.600 0.119 0.000 0.903 64 E CA -1.030 55.441 56.400 0.117 0.000 0.764 64 E CB 2.509 32.252 29.700 0.072 0.000 1.252 64 E HN 0.621 nan 8.360 nan 0.000 0.446 65 I N 2.220 122.825 120.570 0.058 0.000 2.342 65 I HA 0.213 4.383 4.170 0.000 0.000 0.291 65 I C -0.582 175.505 176.117 -0.050 0.000 1.010 65 I CA -0.966 60.301 61.300 -0.055 0.000 1.308 65 I CB 1.549 39.513 38.000 -0.061 0.000 1.400 65 I HN 0.340 nan 8.210 nan 0.000 0.488 66 V N 5.758 125.624 119.914 -0.080 0.000 2.435 66 V HA 0.459 4.579 4.120 0.000 0.000 0.290 66 V C -0.356 175.701 176.094 -0.061 0.000 1.030 66 V CA -0.395 61.877 62.300 -0.047 0.000 0.881 66 V CB 1.525 33.333 31.823 -0.025 0.000 0.983 66 V HN 0.855 nan 8.190 nan 0.000 0.445 74 K N 1.278 121.674 120.400 -0.007 0.000 2.426 74 K HA 0.715 5.035 4.320 0.000 0.000 0.254 74 K C -1.050 175.547 176.600 -0.005 0.000 0.936 74 K CA -0.808 55.477 56.287 -0.005 0.000 0.801 74 K CB 2.166 34.663 32.500 -0.005 0.000 1.139 74 K HN 0.116 nan 8.250 nan 0.000 0.424 75 S N 2.133 117.833 115.700 0.000 0.000 2.429 75 S HA 0.348 4.818 4.470 0.000 0.000 0.302 75 S C -0.666 173.938 174.600 0.008 0.000 1.115 75 S CA -0.832 57.371 58.200 0.005 0.000 1.095 75 S CB 1.122 64.329 63.200 0.012 0.000 0.987 75 S HN 0.429 nan 8.310 nan 0.000 0.474 76 V N 6.477 126.398 119.914 0.011 0.000 2.313 76 V HA 0.322 4.442 4.120 0.000 0.000 0.278 76 V C -2.400 173.714 176.094 0.033 0.000 1.017 76 V CA -2.181 60.128 62.300 0.016 0.000 0.823 76 V CB 1.071 32.902 31.823 0.013 0.000 1.010 76 V HN 0.592 nan 8.190 nan 0.000 0.443 77 P HA 0.210 nan 4.420 nan 0.000 0.268 77 P C 0.727 178.057 177.300 0.050 0.000 1.204 77 P CA 0.230 63.357 63.100 0.045 0.000 0.768 77 P CB 0.570 32.287 31.700 0.029 0.000 0.842 78 I N 0.245 120.857 120.570 0.070 0.000 4.456 78 I HA 0.623 4.793 4.170 0.000 0.000 0.329 78 I C 0.254 176.408 176.117 0.061 0.000 1.313 78 I CA -0.161 61.180 61.300 0.069 0.000 1.205 78 I CB 0.645 38.703 38.000 0.096 0.000 1.179 78 I HN 0.146 nan 8.210 nan 0.000 0.419 79 A N 0.698 123.557 122.820 0.066 0.000 2.547 79 A HA 0.783 5.103 4.320 0.000 0.000 0.297 79 A C -0.747 176.880 177.584 0.072 0.000 1.056 79 A CA -0.315 51.758 52.037 0.061 0.000 0.688 79 A CB 1.422 20.458 19.000 0.060 0.000 1.282 79 A HN 0.094 nan 8.150 nan 0.000 0.400 80 T N 2.286 116.884 114.554 0.073 0.000 2.848 80 T HA 0.703 5.053 4.350 0.000 0.000 0.285 80 T C -0.665 174.128 174.700 0.155 0.000 0.995 80 T CA -0.225 61.945 62.100 0.116 0.000 0.970 80 T CB 0.743 69.647 68.868 0.061 0.000 0.976 80 T HN 0.525 nan 8.240 nan 0.000 0.441 81 L N 2.194 123.542 121.223 0.209 0.000 2.376 81 L HA 0.746 5.086 4.340 0.000 0.000 0.258 81 L C -0.632 176.350 176.870 0.186 0.000 1.013 81 L CA -1.051 53.876 54.840 0.144 0.000 0.822 81 L CB 2.655 44.732 42.059 0.029 0.000 1.388 81 L HN 0.454 nan 8.230 nan 0.000 0.413 82 K N 1.446 121.880 120.400 0.056 0.000 2.561 82 K HA 0.367 4.688 4.320 0.000 0.000 0.254 82 K C -2.455 174.084 176.600 -0.101 0.000 0.942 82 K CA -1.299 54.941 56.287 -0.078 0.000 0.818 82 K CB 2.841 35.137 32.500 -0.341 0.000 1.306 82 K HN 0.038 nan 8.250 nan 0.000 0.435 83 P HA -0.204 nan 4.420 nan 0.000 0.216 83 P C 0.684 177.942 177.300 -0.070 0.000 1.153 83 P CA 1.440 64.486 63.100 -0.090 0.000 0.858 83 P CB 0.219 31.871 31.700 -0.080 0.000 0.789 84 S N -3.027 112.624 115.700 -0.083 0.000 2.575 84 S HA 0.124 4.594 4.470 0.000 0.000 0.215 84 S C 1.359 175.930 174.600 -0.049 0.000 0.966 84 S CA 0.035 58.197 58.200 -0.062 0.000 0.911 84 S CB -0.545 62.615 63.200 -0.067 0.000 0.780 84 S HN -0.092 nan 8.310 nan 0.000 0.514 85 I N -0.282 120.259 120.570 -0.048 0.000 3.739 85 I HA 0.499 4.669 4.170 0.000 0.000 0.272 85 I C -0.289 175.837 176.117 0.015 0.000 1.167 85 I CA 0.183 61.480 61.300 -0.006 0.000 1.386 85 I CB -0.229 37.787 38.000 0.027 0.000 1.490 85 I HN 0.360 nan 8.210 nan 0.000 0.452 86 L N 3.533 124.764 121.223 0.015 0.000 2.727 86 L HA 0.432 4.772 4.340 0.000 0.000 0.255 86 L C -2.478 174.393 176.870 0.003 0.000 0.983 86 L CA -0.645 54.208 54.840 0.022 0.000 0.945 86 L CB 1.782 43.873 42.059 0.053 0.000 1.242 86 L HN -0.199 nan 8.230 nan 0.000 0.449 87 P HA 0.089 nan 4.420 nan 0.000 0.255 87 P C -0.178 177.102 177.300 -0.033 0.000 1.248 87 P CA 0.336 63.413 63.100 -0.039 0.000 0.807 87 P CB 0.187 31.863 31.700 -0.040 0.000 1.150 88 M N -2.598 116.993 119.600 -0.015 0.000 2.880 88 M HA 0.808 5.288 4.480 0.000 0.000 0.269 88 M C -2.277 174.022 176.300 -0.002 0.000 1.248 88 M CA -1.104 54.189 55.300 -0.012 0.000 0.821 88 M CB 2.191 34.782 32.600 -0.014 0.000 1.650 88 M HN -0.251 nan 8.290 nan 0.000 0.479 89 A N 0.454 123.273 122.820 -0.002 0.000 2.574 89 A HA 0.790 5.110 4.320 0.000 0.000 0.297 89 A C -1.099 176.484 177.584 -0.002 0.000 1.062 89 A CA -0.643 51.396 52.037 0.003 0.000 0.686 89 A CB 1.945 20.953 19.000 0.013 0.000 1.285 89 A HN 0.784 nan 8.150 nan 0.000 0.403 90 T N 3.443 117.996 114.554 -0.002 0.000 2.799 90 T HA 0.525 4.875 4.350 0.000 0.000 0.286 90 T C -0.128 174.572 174.700 0.001 0.000 0.973 90 T CA -0.137 61.961 62.100 -0.005 0.000 1.035 90 T CB 0.360 69.224 68.868 -0.006 0.000 0.932 90 T HN 0.499 nan 8.240 nan 0.000 0.469 91 M N 3.705 123.305 119.600 0.000 0.000 2.268 91 M HA 0.504 4.984 4.480 0.000 0.000 0.344 91 M C -0.766 175.535 176.300 0.003 0.000 1.106 91 M CA -0.916 54.389 55.300 0.007 0.000 1.010 91 M CB 1.379 33.985 32.600 0.010 0.000 1.649 91 M HN 0.247 nan 8.290 nan 0.000 0.443 92 V N 1.656 121.573 119.914 0.006 0.000 2.531 92 V HA 0.673 4.793 4.120 0.000 0.000 0.301 92 V C 0.838 176.935 176.094 0.005 0.000 1.034 92 V CA 0.233 62.535 62.300 0.002 0.000 0.865 92 V CB 1.693 33.517 31.823 0.002 0.000 0.995 92 V HN 1.088 nan 8.190 nan 0.000 0.424 93 G N 4.935 113.736 108.800 0.002 0.000 2.234 93 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 93 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 93 G C 0.284 175.187 174.900 0.006 0.000 0.987 93 G CA 0.269 45.371 45.100 0.003 0.000 0.625 93 G HN 0.673 nan 8.290 nan 0.000 0.532 94 I N 2.318 122.894 120.570 0.010 0.000 2.471 94 I HA 0.193 4.363 4.170 0.000 0.000 0.294 94 I C 0.219 176.340 176.117 0.006 0.000 1.123 94 I CA 0.455 61.765 61.300 0.017 0.000 1.336 94 I CB 0.160 38.182 38.000 0.036 0.000 1.430 94 I HN 0.194 nan 8.210 nan 0.000 0.533 95 E N 7.899 128.101 120.200 0.003 0.000 2.145 95 E HA 0.603 4.953 4.350 0.000 0.000 0.270 95 E C -0.920 175.679 176.600 -0.001 0.000 0.906 95 E CA -0.685 55.712 56.400 -0.006 0.000 0.761 95 E CB 2.351 32.050 29.700 -0.001 0.000 1.116 95 E HN 0.467 nan 8.360 nan 0.000 0.408 96 L N 1.752 122.967 121.223 -0.013 0.000 2.341 96 L HA 0.454 4.794 4.340 0.000 0.000 0.267 96 L C -0.432 176.446 176.870 0.013 0.000 1.009 96 L CA -1.051 53.786 54.840 -0.005 0.000 0.819 96 L CB 1.720 43.769 42.059 -0.016 0.000 1.323 96 L HN 0.381 nan 8.230 nan 0.000 0.425 97 D N 2.037 122.454 120.400 0.027 0.000 2.329 97 D HA 0.364 5.004 4.640 0.000 0.000 0.232 97 D C -2.353 173.992 176.300 0.075 0.000 1.088 97 D CA -1.127 52.904 54.000 0.052 0.000 0.835 97 D CB 1.345 42.164 40.800 0.032 0.000 1.078 97 D HN 0.118 nan 8.370 nan 0.000 0.495 98 P HA 0.177 nan 4.420 nan 0.000 0.269 98 P C -2.414 174.926 177.300 0.067 0.000 1.215 98 P CA -1.039 62.166 63.100 0.175 0.000 0.780 98 P CB -0.247 31.575 31.700 0.204 0.000 0.898 99 P HA 0.161 nan 4.420 nan 0.000 0.278 99 P C -1.152 176.183 177.300 0.058 0.000 1.238 99 P CA -0.114 63.022 63.100 0.060 0.000 0.794 99 P CB 0.775 32.472 31.700 -0.005 0.000 0.955 100 V N 0.844 120.815 119.914 0.095 0.000 2.769 100 V HA 0.551 4.672 4.120 0.000 0.000 0.312 100 V C 0.242 176.244 176.094 -0.154 0.000 1.061 100 V CA -0.547 61.694 62.300 -0.098 0.000 0.931 100 V CB 1.750 33.414 31.823 -0.264 0.000 1.010 100 V HN 0.544 nan 8.190 nan 0.000 0.433 101 T N 3.827 118.213 114.554 -0.280 0.000 2.792 101 T HA 0.698 5.048 4.350 0.000 0.000 0.280 101 T C -0.813 173.637 174.700 -0.417 0.000 0.990 101 T CA -0.002 61.982 62.100 -0.194 0.000 0.960 101 T CB 0.655 69.490 68.868 -0.054 0.000 0.939 101 T HN 0.385 nan 8.240 nan 0.000 0.439 102 F N 2.367 122.452 119.950 0.226 0.000 2.421 102 F HA 0.671 5.198 4.527 0.000 0.000 0.337 102 F C 0.681 176.580 175.800 0.164 0.000 1.105 102 F CA -1.042 57.071 58.000 0.188 0.000 1.049 102 F CB 1.353 40.485 39.000 0.220 0.000 1.139 102 F HN 0.264 nan 8.300 nan 0.000 0.479 103 R N 2.381 123.038 120.500 0.261 0.000 2.744 103 R HA 0.595 4.935 4.340 0.000 0.000 0.279 103 R C -1.688 174.708 176.300 0.160 0.000 0.977 103 R CA -1.042 55.171 56.100 0.188 0.000 0.906 103 R CB 1.451 31.820 30.300 0.115 0.000 1.197 103 R HN 0.643 nan 8.270 nan 0.000 0.463 104 L N 4.843 126.144 121.223 0.130 0.000 2.395 104 L HA 0.170 4.510 4.340 0.000 0.000 0.268 104 L C 1.331 178.241 176.870 0.067 0.000 1.223 104 L CA 0.579 55.478 54.840 0.098 0.000 1.093 104 L CB 0.087 42.195 42.059 0.081 0.000 1.349 104 L HN 0.776 nan 8.230 nan 0.000 0.427 105 K N 2.550 122.990 120.400 0.066 0.000 2.160 105 K HA -0.071 4.250 4.320 0.000 0.000 0.206 105 K C 0.303 176.918 176.600 0.025 0.000 1.047 105 K CA 1.309 57.622 56.287 0.043 0.000 0.930 105 K CB 0.200 32.726 32.500 0.043 0.000 0.720 105 K HN 0.638 nan 8.250 nan 0.000 0.450 106 A N -0.640 122.191 122.820 0.019 0.000 2.547 106 A HA 0.590 4.910 4.320 0.000 0.000 0.297 106 A C -0.467 177.053 177.584 -0.108 0.000 1.056 106 A CA -0.177 51.848 52.037 -0.020 0.000 0.688 106 A CB 1.641 20.646 19.000 0.009 0.000 1.282 106 A HN 0.432 nan 8.150 nan 0.000 0.400 107 G N -0.223 108.448 108.800 -0.214 0.000 2.555 107 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 107 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 107 G C 0.323 175.029 174.900 -0.325 0.000 1.275 107 G CA 0.118 44.899 45.100 -0.531 0.000 0.871 107 G HN 1.455 nan 8.290 nan 0.000 0.603 108 S N 0.095 115.612 115.700 -0.304 0.000 2.523 108 S HA 0.513 4.983 4.470 0.000 0.000 0.217 108 S C 1.448 176.079 174.600 0.051 0.000 0.996 108 S CA 1.561 59.721 58.200 -0.067 0.000 0.921 108 S CB -0.196 62.979 63.200 -0.042 0.000 0.829 108 S HN 2.551 nan 8.310 nan 0.000 0.495 109 G N 2.254 111.203 108.800 0.249 0.000 2.693 109 G HA2 -0.179 3.782 3.960 0.000 0.000 0.226 109 G HA3 -0.179 3.782 3.960 0.000 0.000 0.226 109 G C -3.198 171.711 174.900 0.014 0.000 1.354 109 G CA -1.145 44.031 45.100 0.126 0.000 0.873 109 G HN 0.208 nan 8.290 nan 0.000 0.562 110 P HA 0.436 nan 4.420 nan 0.000 0.268 110 P C -0.128 176.884 177.300 -0.480 0.000 1.204 110 P CA -0.040 62.847 63.100 -0.356 0.000 0.768 110 P CB 0.817 32.196 31.700 -0.535 0.000 0.842 111 L N 4.451 125.406 121.223 -0.447 0.000 2.362 111 L HA 0.505 4.846 4.340 0.000 0.000 0.275 111 L C -1.277 175.327 176.870 -0.443 0.000 0.998 111 L CA -0.697 53.919 54.840 -0.372 0.000 0.820 111 L CB 0.865 42.851 42.059 -0.122 0.000 1.270 111 L HN 0.280 nan 8.230 nan 0.000 0.415 112 Y N 5.035 125.256 120.300 -0.132 0.000 2.409 112 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 112 Y C -0.044 175.723 175.900 -0.221 0.000 1.033 112 Y CA -0.793 57.192 58.100 -0.191 0.000 1.094 112 Y CB 1.723 40.075 38.460 -0.180 0.000 1.210 112 Y HN 0.332 nan 8.280 nan 0.000 0.456 113 I N 2.660 123.122 120.570 -0.179 0.000 2.530 113 I HA 0.483 4.653 4.170 0.000 0.000 0.297 113 I C -0.566 175.370 176.117 -0.301 0.000 1.011 113 I CA -0.689 60.462 61.300 -0.248 0.000 1.107 113 I CB 2.134 39.887 38.000 -0.412 0.000 1.285 113 I HN 0.651 nan 8.210 nan 0.000 0.436 114 S N 3.279 118.882 115.700 -0.161 0.000 2.568 114 S HA 0.982 5.453 4.470 0.000 0.000 0.293 114 S C -0.467 174.165 174.600 0.055 0.000 1.089 114 S CA -0.698 57.423 58.200 -0.131 0.000 0.945 114 S CB 2.552 65.681 63.200 -0.119 0.000 1.077 114 S HN 0.973 nan 8.310 nan 0.000 0.485 115 G N 0.118 109.041 108.800 0.204 0.000 2.600 115 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 115 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 115 G C -2.235 172.660 174.900 -0.009 0.000 1.408 115 G CA -0.776 44.391 45.100 0.110 0.000 0.782 115 G HN 0.723 nan 8.290 nan 0.000 0.482 116 Q N -0.164 119.540 119.800 -0.159 0.000 2.372 116 Q HA 0.303 4.643 4.340 0.000 0.000 0.273 116 Q C -1.119 174.687 176.000 -0.324 0.000 1.078 116 Q CA -0.981 54.688 55.803 -0.224 0.000 0.806 116 Q CB 2.320 30.998 28.738 -0.101 0.000 1.332 116 Q HN 0.646 nan 8.270 nan 0.000 0.435 117 H N 1.335 120.364 119.070 -0.069 0.000 2.899 117 H HA 0.234 4.790 4.556 0.000 0.000 0.303 117 H C 0.227 175.456 175.328 -0.165 0.000 1.042 117 H CA 0.139 56.118 56.048 -0.115 0.000 1.479 117 H CB 0.222 29.923 29.762 -0.102 0.000 1.493 117 H HN 0.448 nan 8.280 nan 0.000 0.534 118 V N 0.000 119.896 119.914 -0.029 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 118 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556