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 3ogf_1_A DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDP HIQFQISPEG NGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD PHIQFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.327 177.300 0.045 0.000 1.155 11 P CA 0.000 63.115 63.100 0.026 0.000 0.800 11 P CB 0.000 31.701 31.700 0.001 0.000 0.726 12 V N -0.262 119.701 119.914 0.081 0.000 2.864 12 V HA 0.770 4.889 4.120 -0.001 0.000 0.314 12 V C -0.616 175.570 176.094 0.153 0.000 1.073 12 V CA -0.931 61.424 62.300 0.092 0.000 0.956 12 V CB 2.240 34.103 31.823 0.067 0.000 1.023 12 V HN 0.372 nan 8.190 nan 0.000 0.435 13 L N 3.118 124.426 121.223 0.141 0.000 2.325 13 L HA 0.600 4.939 4.340 -0.001 0.000 0.278 13 L C -0.669 176.293 176.870 0.152 0.000 1.023 13 L CA -0.613 54.354 54.840 0.211 0.000 0.811 13 L CB 1.701 43.897 42.059 0.229 0.000 1.249 13 L HN 0.513 nan 8.230 nan 0.000 0.431 14 L N 3.616 124.915 121.223 0.127 0.000 2.313 14 L HA 0.462 4.801 4.340 -0.001 0.000 0.273 14 L C -0.220 176.649 176.870 -0.002 0.000 1.028 14 L CA -0.291 54.527 54.840 -0.037 0.000 0.871 14 L CB 1.138 43.024 42.059 -0.288 0.000 1.242 14 L HN 0.561 nan 8.230 nan 0.000 0.434 15 K N 1.493 121.855 120.400 -0.062 0.000 2.164 15 K HA 0.362 4.681 4.320 -0.001 0.000 0.258 15 K C -0.134 176.352 176.600 -0.190 0.000 0.951 15 K CA -0.420 55.719 56.287 -0.246 0.000 0.844 15 K CB 1.879 34.090 32.500 -0.481 0.000 1.099 15 K HN 0.328 nan 8.250 nan 0.000 0.435 16 S N 2.764 118.346 115.700 -0.197 0.000 2.955 16 S HA 0.023 4.492 4.470 -0.001 0.000 0.294 16 S C 1.156 175.674 174.600 -0.136 0.000 1.198 16 S CA -0.244 57.878 58.200 -0.130 0.000 1.008 16 S CB -0.213 62.932 63.200 -0.092 0.000 1.279 16 S HN 0.807 nan 8.310 nan 0.000 0.508 17 T N 2.160 116.643 114.554 -0.119 0.000 2.668 17 T HA -0.313 4.037 4.350 -0.001 0.000 0.265 17 T C 1.481 176.133 174.700 -0.078 0.000 1.041 17 T CA 2.021 64.062 62.100 -0.098 0.000 1.160 17 T CB -0.805 68.024 68.868 -0.065 0.000 0.857 17 T HN 0.660 nan 8.240 nan 0.000 0.455 18 E N 1.954 122.116 120.200 -0.062 0.000 2.028 18 E HA -0.212 4.137 4.350 -0.001 0.000 0.217 18 E C 2.470 179.042 176.600 -0.047 0.000 1.039 18 E CA 2.937 59.310 56.400 -0.046 0.000 0.882 18 E CB -1.000 28.678 29.700 -0.037 0.000 0.794 18 E HN 0.790 nan 8.360 nan 0.000 0.488 19 T N -3.296 111.228 114.554 -0.051 0.000 3.055 19 T HA 0.152 4.501 4.350 -0.001 0.000 0.265 19 T C 1.477 176.143 174.700 -0.056 0.000 1.111 19 T CA 0.841 62.916 62.100 -0.042 0.000 1.118 19 T CB -0.366 68.483 68.868 -0.033 0.000 0.909 19 T HN 0.669 nan 8.240 nan 0.000 0.501 20 G N 0.992 109.733 108.800 -0.099 0.000 2.160 20 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 20 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 20 G C -0.333 174.458 174.900 -0.182 0.000 1.022 20 G CA -0.017 44.999 45.100 -0.140 0.000 0.741 20 G HN 0.687 nan 8.290 nan 0.000 0.508 21 Q N -1.015 118.677 119.800 -0.180 0.000 2.235 21 Q HA 0.653 4.992 4.340 -0.001 0.000 0.256 21 Q C -0.566 175.308 176.000 -0.210 0.000 0.951 21 Q CA -0.795 54.944 55.803 -0.105 0.000 0.890 21 Q CB 1.273 29.999 28.738 -0.021 0.000 1.279 21 Q HN 0.387 nan 8.270 nan 0.000 0.444 22 Y N 0.432 120.749 120.300 0.028 0.000 2.419 22 Y HA 0.271 4.821 4.550 0.001 0.000 0.328 22 Y C 0.042 175.980 175.900 0.063 0.000 1.162 22 Y CA -0.952 57.174 58.100 0.044 0.000 1.174 22 Y CB 0.846 39.343 38.460 0.061 0.000 1.228 22 Y HN 0.359 nan 8.280 nan 0.000 0.473 23 L N 3.546 124.908 121.223 0.231 0.000 2.371 23 L HA 0.443 4.783 4.340 -0.001 0.000 0.272 23 L C -0.352 176.733 176.870 0.358 0.000 1.124 23 L CA -0.120 54.842 54.840 0.205 0.000 0.816 23 L CB 1.067 43.155 42.059 0.049 0.000 1.129 23 L HN 0.835 nan 8.230 nan 0.000 0.448 24 R N 4.740 125.403 120.500 0.271 0.000 2.564 24 R HA 0.525 4.864 4.340 -0.001 0.000 0.284 24 R C -1.520 174.873 176.300 0.156 0.000 1.031 24 R CA -0.620 55.602 56.100 0.204 0.000 0.904 24 R CB 1.476 31.846 30.300 0.117 0.000 1.199 24 R HN 0.629 nan 8.270 nan 0.000 0.443 25 I N 4.595 125.217 120.570 0.088 0.000 2.330 25 I HA 0.251 4.421 4.170 -0.001 0.000 0.286 25 I C -0.198 175.946 176.117 0.044 0.000 1.025 25 I CA -0.965 60.370 61.300 0.058 0.000 1.197 25 I CB 1.277 39.287 38.000 0.017 0.000 1.358 25 I HN 0.519 nan 8.210 nan 0.000 0.467 26 N N 7.886 126.590 118.700 0.007 0.000 2.444 26 N HA 0.154 4.893 4.740 -0.001 0.000 0.255 26 N C -1.703 173.813 175.510 0.009 0.000 1.255 26 N CA -1.333 51.683 53.050 -0.056 0.000 0.933 26 N CB 0.694 39.127 38.487 -0.089 0.000 1.143 26 N HN 0.251 nan 8.380 nan 0.000 0.453 27 P HA -0.139 nan 4.420 nan 0.000 0.217 27 P C 0.417 177.728 177.300 0.019 0.000 1.148 27 P CA 1.312 64.439 63.100 0.046 0.000 0.828 27 P CB 0.108 31.837 31.700 0.050 0.000 0.783 28 D N -2.200 118.201 120.400 0.002 0.000 2.349 28 D HA 0.091 4.730 4.640 -0.001 0.000 0.224 28 D C 1.420 177.729 176.300 0.013 0.000 1.029 28 D CA 0.655 54.658 54.000 0.005 0.000 0.879 28 D CB -0.941 39.857 40.800 -0.004 0.000 0.906 28 D HN 0.237 nan 8.370 nan 0.000 0.528 29 G N -0.023 108.789 108.800 0.019 0.000 2.175 29 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 29 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 29 G C 0.489 175.410 174.900 0.034 0.000 0.982 29 G CA 0.371 45.489 45.100 0.032 0.000 0.641 29 G HN 0.792 nan 8.290 nan 0.000 0.527 30 T N -1.337 113.229 114.554 0.021 0.000 2.904 30 T HA 0.650 4.999 4.350 -0.001 0.000 0.290 30 T C -0.041 174.678 174.700 0.032 0.000 1.018 30 T CA -0.159 61.955 62.100 0.022 0.000 1.075 30 T CB 2.606 71.478 68.868 0.008 0.000 0.986 30 T HN 0.881 nan 8.240 nan 0.000 0.523 31 V N 3.806 123.745 119.914 0.043 0.000 2.531 31 V HA 0.625 4.745 4.120 -0.001 0.000 0.301 31 V C -0.820 175.305 176.094 0.051 0.000 1.034 31 V CA -0.753 61.584 62.300 0.062 0.000 0.865 31 V CB 1.517 33.391 31.823 0.085 0.000 0.995 31 V HN 1.220 nan 8.190 nan 0.000 0.424 32 D N 2.697 123.131 120.400 0.057 0.000 2.752 32 D HA 0.655 5.295 4.640 -0.001 0.000 0.313 32 D C -0.229 176.109 176.300 0.065 0.000 1.225 32 D CA -0.518 53.510 54.000 0.047 0.000 0.976 32 D CB 1.781 42.598 40.800 0.028 0.000 1.443 32 D HN 0.689 nan 8.370 nan 0.000 0.515 33 G N -1.361 107.472 108.800 0.055 0.000 2.470 33 G HA2 0.532 4.491 3.960 -0.001 0.000 0.320 33 G HA3 0.532 4.491 3.960 -0.001 0.000 0.320 33 G C -0.951 173.993 174.900 0.073 0.000 1.245 33 G CA -0.522 44.620 45.100 0.070 0.000 0.935 33 G HN 0.491 nan 8.290 nan 0.000 0.476 34 T N 0.163 114.786 114.554 0.115 0.000 2.906 34 T HA 0.465 4.814 4.350 -0.001 0.000 0.295 34 T C 0.671 175.484 174.700 0.188 0.000 1.075 34 T CA -0.744 61.424 62.100 0.113 0.000 1.005 34 T CB 1.408 70.327 68.868 0.085 0.000 1.136 34 T HN 0.415 nan 8.240 nan 0.000 0.498 35 R N 1.242 121.832 120.500 0.150 0.000 2.427 35 R HA 0.196 4.535 4.340 -0.001 0.000 0.262 35 R C -0.521 175.876 176.300 0.162 0.000 0.943 35 R CA -0.302 55.919 56.100 0.202 0.000 1.081 35 R CB 0.236 30.605 30.300 0.115 0.000 1.166 35 R HN 0.424 nan 8.270 nan 0.000 0.534 36 D N 1.211 121.667 120.400 0.094 0.000 2.422 36 D HA 0.074 4.713 4.640 -0.001 0.000 0.227 36 D C 0.706 176.955 176.300 -0.085 0.000 1.190 36 D CA -0.129 53.879 54.000 0.015 0.000 0.905 36 D CB 0.650 41.455 40.800 0.008 0.000 1.034 36 D HN 0.004 nan 8.370 nan 0.000 0.507 37 R N 1.079 121.491 120.500 -0.148 0.000 2.280 37 R HA -0.019 4.320 4.340 -0.001 0.000 0.207 37 R C 1.373 177.545 176.300 -0.212 0.000 1.043 37 R CA 0.633 56.524 56.100 -0.348 0.000 1.006 37 R CB 0.052 30.184 30.300 -0.280 0.000 0.885 37 R HN 0.301 nan 8.270 nan 0.000 0.467 38 S N 0.104 115.737 115.700 -0.112 0.000 2.685 38 S HA 0.057 4.526 4.470 -0.001 0.000 0.240 38 S C -0.153 174.416 174.600 -0.052 0.000 0.967 38 S CA -0.582 57.574 58.200 -0.074 0.000 1.009 38 S CB 0.104 63.278 63.200 -0.044 0.000 0.776 38 S HN -0.004 nan 8.310 nan 0.000 0.467 39 D N 2.502 122.865 120.400 -0.061 0.000 2.303 39 D HA 0.315 4.954 4.640 -0.001 0.000 0.236 39 D C -1.641 174.651 176.300 -0.015 0.000 1.068 39 D CA -2.223 51.778 54.000 0.000 0.000 0.830 39 D CB 2.202 43.017 40.800 0.024 0.000 1.109 39 D HN 0.028 nan 8.370 nan 0.000 0.496 40 P HA -0.110 nan 4.420 nan 0.000 0.225 40 P C 0.504 177.672 177.300 -0.221 0.000 1.148 40 P CA 0.897 63.910 63.100 -0.144 0.000 0.779 40 P CB 0.301 31.875 31.700 -0.210 0.000 0.780 41 H N 0.052 119.049 119.070 -0.122 0.000 2.547 41 H HA 0.099 4.654 4.556 -0.001 0.000 0.272 41 H C 1.824 177.027 175.328 -0.207 0.000 0.989 41 H CA 0.546 56.498 56.048 -0.160 0.000 1.214 41 H CB -0.699 28.999 29.762 -0.106 0.000 1.389 41 H HN 0.256 nan 8.280 nan 0.000 0.577 42 I N -1.325 119.228 120.570 -0.028 0.000 3.749 42 I HA 0.113 4.282 4.170 -0.001 0.000 0.314 42 I C 0.070 176.184 176.117 -0.004 0.000 1.267 42 I CA -0.077 61.245 61.300 0.038 0.000 1.169 42 I CB 0.157 38.205 38.000 0.080 0.000 1.009 42 I HN -0.068 nan 8.210 nan 0.000 0.444 43 Q N 1.586 121.265 119.800 -0.202 0.000 2.279 43 Q HA 0.528 4.867 4.340 -0.001 0.000 0.256 43 Q C -1.389 174.407 176.000 -0.339 0.000 0.937 43 Q CA 0.144 55.852 55.803 -0.159 0.000 0.933 43 Q CB 0.959 29.599 28.738 -0.163 0.000 1.189 43 Q HN 0.381 nan 8.270 nan 0.000 0.417 44 F N 0.801 120.728 119.950 -0.039 0.000 2.611 44 F HA 0.508 5.035 4.527 -0.000 0.000 0.324 44 F C -0.242 175.533 175.800 -0.042 0.000 1.061 44 F CA -0.772 57.200 58.000 -0.046 0.000 0.954 44 F CB 2.088 41.065 39.000 -0.040 0.000 1.301 44 F HN 0.331 nan 8.300 nan 0.000 0.482 45 Q N 1.886 121.793 119.800 0.178 0.000 2.285 45 Q HA 0.526 4.865 4.340 -0.001 0.000 0.269 45 Q C -1.645 174.418 176.000 0.106 0.000 1.030 45 Q CA -0.504 55.358 55.803 0.098 0.000 0.788 45 Q CB 1.902 30.662 28.738 0.037 0.000 1.266 45 Q HN 0.628 nan 8.270 nan 0.000 0.438 46 I N 3.372 123.990 120.570 0.079 0.000 2.301 46 I HA 0.202 4.371 4.170 -0.001 0.000 0.292 46 I C 0.039 176.202 176.117 0.077 0.000 1.046 46 I CA -0.317 61.024 61.300 0.069 0.000 1.282 46 I CB 1.008 39.031 38.000 0.039 0.000 1.409 46 I HN 0.505 nan 8.210 nan 0.000 0.484 47 S N 6.872 122.636 115.700 0.106 0.000 2.429 47 S HA 0.573 5.042 4.470 -0.001 0.000 0.302 47 S C -2.447 172.206 174.600 0.090 0.000 1.115 47 S CA -1.593 56.670 58.200 0.104 0.000 1.095 47 S CB 1.425 64.714 63.200 0.149 0.000 0.987 47 S HN 0.228 nan 8.310 nan 0.000 0.474 48 P HA 0.186 nan 4.420 nan 0.000 0.273 48 P C 0.403 177.731 177.300 0.048 0.000 1.258 48 P CA -0.041 63.090 63.100 0.052 0.000 0.802 48 P CB 0.359 32.082 31.700 0.039 0.000 1.040 49 E N -1.420 118.801 120.200 0.035 0.000 2.712 49 E HA 0.148 4.498 4.350 -0.001 0.000 0.221 49 E C 1.245 177.854 176.600 0.015 0.000 0.943 49 E CA 0.672 57.087 56.400 0.024 0.000 1.259 49 E CB 0.501 30.215 29.700 0.024 0.000 1.167 49 E HN 0.722 nan 8.360 nan 0.000 0.569 50 G N 2.993 111.803 108.800 0.017 0.000 2.396 50 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.242 50 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.242 50 G C 0.623 175.528 174.900 0.009 0.000 1.069 50 G CA 0.654 45.761 45.100 0.012 0.000 0.633 50 G HN 0.311 nan 8.290 nan 0.000 0.517 51 N N 1.518 120.223 118.700 0.008 0.000 2.376 51 N HA 0.421 5.160 4.740 -0.001 0.000 0.249 51 N C 1.568 177.084 175.510 0.010 0.000 1.140 51 N CA 0.769 53.822 53.050 0.005 0.000 0.870 51 N CB 0.046 38.533 38.487 -0.001 0.000 1.124 51 N HN 1.742 nan 8.380 nan 0.000 0.505 52 G N 0.315 109.124 108.800 0.015 0.000 2.458 52 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.237 52 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.237 52 G C 0.052 174.970 174.900 0.030 0.000 1.113 52 G CA 0.367 45.479 45.100 0.020 0.000 0.655 52 G HN 0.508 nan 8.290 nan 0.000 0.513 53 E N 0.359 120.577 120.200 0.031 0.000 2.428 53 E HA 0.441 4.790 4.350 -0.001 0.000 0.257 53 E C 0.668 177.307 176.600 0.066 0.000 1.197 53 E CA 0.488 56.917 56.400 0.049 0.000 0.974 53 E CB 1.257 30.978 29.700 0.036 0.000 0.976 53 E HN 1.169 nan 8.360 nan 0.000 0.463 54 V N -1.912 118.065 119.914 0.104 0.000 3.182 54 V HA 0.644 4.763 4.120 -0.001 0.000 0.308 54 V C -1.201 174.994 176.094 0.168 0.000 1.240 54 V CA -1.115 61.254 62.300 0.114 0.000 1.063 54 V CB 1.411 33.291 31.823 0.095 0.000 1.076 54 V HN 0.463 nan 8.190 nan 0.000 0.446 55 L N 1.368 122.692 121.223 0.169 0.000 2.365 55 L HA 0.623 4.962 4.340 -0.001 0.000 0.273 55 L C -0.991 176.008 176.870 0.214 0.000 1.000 55 L CA -0.605 54.381 54.840 0.244 0.000 0.819 55 L CB 2.014 44.235 42.059 0.271 0.000 1.284 55 L HN 0.519 nan 8.230 nan 0.000 0.418 56 L N 3.699 125.032 121.223 0.183 0.000 2.277 56 L HA 0.525 4.864 4.340 -0.001 0.000 0.284 56 L C -0.296 176.711 176.870 0.228 0.000 1.028 56 L CA -0.295 54.599 54.840 0.089 0.000 0.835 56 L CB 1.176 43.085 42.059 -0.250 0.000 1.215 56 L HN 0.547 nan 8.230 nan 0.000 0.425 57 K N 2.225 122.738 120.400 0.189 0.000 2.378 57 K HA 0.402 4.722 4.320 -0.001 0.000 0.252 57 K C -0.604 175.931 176.600 -0.108 0.000 0.931 57 K CA -0.451 55.788 56.287 -0.080 0.000 0.794 57 K CB 2.240 34.486 32.500 -0.424 0.000 1.181 57 K HN 0.416 nan 8.250 nan 0.000 0.425 58 S N 1.974 117.506 115.700 -0.280 0.000 2.505 58 S HA -0.001 4.468 4.470 -0.001 0.000 0.276 58 S C 1.392 175.801 174.600 -0.318 0.000 1.274 58 S CA 0.100 58.018 58.200 -0.469 0.000 1.053 58 S CB 0.792 63.730 63.200 -0.438 0.000 0.919 58 S HN 0.770 nan 8.310 nan 0.000 0.490 59 T N 2.835 117.211 114.554 -0.296 0.000 2.746 59 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 59 T C 1.238 175.815 174.700 -0.204 0.000 1.039 59 T CA 1.082 63.060 62.100 -0.203 0.000 1.142 59 T CB -0.332 68.437 68.868 -0.166 0.000 0.866 59 T HN 0.661 nan 8.240 nan 0.000 0.444 60 E N 1.509 121.554 120.200 -0.258 0.000 2.007 60 E HA -0.046 4.303 4.350 -0.001 0.000 0.204 60 E C 2.759 179.243 176.600 -0.193 0.000 0.933 60 E CA 1.652 57.898 56.400 -0.257 0.000 0.924 60 E CB -1.305 28.143 29.700 -0.419 0.000 0.868 60 E HN 0.714 nan 8.360 nan 0.000 0.535 61 T N -1.197 113.253 114.554 -0.174 0.000 2.668 61 T HA -0.251 4.099 4.350 -0.001 0.000 0.265 61 T C 1.593 176.229 174.700 -0.106 0.000 1.041 61 T CA 2.710 64.753 62.100 -0.094 0.000 1.160 61 T CB -0.769 68.071 68.868 -0.046 0.000 0.857 61 T HN 0.632 nan 8.240 nan 0.000 0.455 62 G N 1.294 109.999 108.800 -0.159 0.000 2.141 62 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.231 62 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.231 62 G C -0.159 174.605 174.900 -0.227 0.000 0.984 62 G CA 0.208 45.195 45.100 -0.187 0.000 0.660 62 G HN 1.099 nan 8.290 nan 0.000 0.525 63 Q N -0.420 119.277 119.800 -0.173 0.000 2.214 63 Q HA 0.695 5.034 4.340 -0.001 0.000 0.251 63 Q C -0.616 175.296 176.000 -0.147 0.000 0.936 63 Q CA -0.953 54.789 55.803 -0.101 0.000 0.894 63 Q CB 1.296 30.039 28.738 0.008 0.000 1.252 63 Q HN 0.331 nan 8.270 nan 0.000 0.448 64 Y N 0.424 120.770 120.300 0.076 0.000 2.320 64 Y HA 0.287 4.837 4.550 -0.002 0.000 0.324 64 Y C -0.147 175.837 175.900 0.139 0.000 1.190 64 Y CA -0.971 57.195 58.100 0.110 0.000 1.215 64 Y CB 0.987 39.515 38.460 0.113 0.000 1.221 64 Y HN 0.509 nan 8.280 nan 0.000 0.486 65 L N 4.872 126.285 121.223 0.317 0.000 2.290 65 L HA 0.469 4.808 4.340 -0.001 0.000 0.284 65 L C -0.337 176.771 176.870 0.396 0.000 1.078 65 L CA -0.363 54.630 54.840 0.256 0.000 0.815 65 L CB 0.218 42.340 42.059 0.105 0.000 1.162 65 L HN 0.799 nan 8.230 nan 0.000 0.435 66 R N 4.514 125.211 120.500 0.329 0.000 2.795 66 R HA 0.756 5.095 4.340 -0.001 0.000 0.275 66 R C -1.488 174.944 176.300 0.220 0.000 0.981 66 R CA -0.819 55.474 56.100 0.321 0.000 0.917 66 R CB 1.306 31.739 30.300 0.222 0.000 1.202 66 R HN 0.524 nan 8.270 nan 0.000 0.469 67 I N 2.848 123.502 120.570 0.140 0.000 2.359 67 I HA 0.258 4.428 4.170 -0.001 0.000 0.284 67 I C -0.504 175.537 176.117 -0.128 0.000 1.018 67 I CA -1.212 60.113 61.300 0.042 0.000 1.173 67 I CB 1.355 39.388 38.000 0.055 0.000 1.326 67 I HN 0.574 nan 8.210 nan 0.000 0.462 68 N N 8.077 126.686 118.700 -0.153 0.000 2.374 68 N HA 0.026 4.765 4.740 -0.001 0.000 0.241 68 N C -1.561 173.839 175.510 -0.183 0.000 1.262 68 N CA -1.287 51.611 53.050 -0.254 0.000 0.880 68 N CB 0.283 38.688 38.487 -0.137 0.000 1.105 68 N HN 0.309 nan 8.380 nan 0.000 0.438 69 P HA -0.129 nan 4.420 nan 0.000 0.216 69 P C 0.423 177.701 177.300 -0.037 0.000 1.150 69 P CA 1.233 64.297 63.100 -0.060 0.000 0.837 69 P CB 0.096 31.785 31.700 -0.019 0.000 0.786 70 D N -1.657 118.718 120.400 -0.042 0.000 2.352 70 D HA 0.023 4.663 4.640 -0.001 0.000 0.232 70 D C 1.347 177.636 176.300 -0.019 0.000 1.055 70 D CA 0.804 54.790 54.000 -0.023 0.000 0.891 70 D CB -0.890 39.898 40.800 -0.020 0.000 0.897 70 D HN 0.271 nan 8.370 nan 0.000 0.529 71 G N 0.646 109.432 108.800 -0.023 0.000 2.176 71 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 71 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 71 G C 0.502 175.400 174.900 -0.003 0.000 0.979 71 G CA 0.509 45.603 45.100 -0.010 0.000 0.641 71 G HN 0.748 nan 8.290 nan 0.000 0.530 72 T N -1.586 112.961 114.554 -0.012 0.000 2.904 72 T HA 0.671 5.020 4.350 -0.001 0.000 0.290 72 T C -0.067 174.636 174.700 0.005 0.000 1.018 72 T CA -0.260 61.839 62.100 -0.002 0.000 1.075 72 T CB 2.714 71.578 68.868 -0.007 0.000 0.986 72 T HN 0.841 nan 8.240 nan 0.000 0.523 73 V N 3.616 123.546 119.914 0.026 0.000 2.588 73 V HA 0.643 4.762 4.120 -0.001 0.000 0.304 73 V C -0.860 175.267 176.094 0.054 0.000 1.042 73 V CA -0.661 61.669 62.300 0.051 0.000 0.877 73 V CB 1.554 33.421 31.823 0.072 0.000 0.996 73 V HN 1.233 nan 8.190 nan 0.000 0.425 74 D N 2.755 123.196 120.400 0.068 0.000 2.946 74 D HA 0.743 5.382 4.640 -0.001 0.000 0.337 74 D C -0.101 176.260 176.300 0.101 0.000 1.332 74 D CA -0.177 53.865 54.000 0.071 0.000 0.935 74 D CB 1.379 42.208 40.800 0.048 0.000 1.440 74 D HN 0.728 nan 8.370 nan 0.000 0.540 75 G N -1.765 107.092 108.800 0.095 0.000 3.015 75 G HA2 0.576 4.535 3.960 -0.001 0.000 0.281 75 G HA3 0.576 4.535 3.960 -0.001 0.000 0.281 75 G C -0.453 174.512 174.900 0.109 0.000 1.386 75 G CA -0.934 44.238 45.100 0.120 0.000 0.959 75 G HN 0.349 nan 8.290 nan 0.000 0.522 76 R N -0.688 119.905 120.500 0.155 0.000 2.535 76 R HA 0.167 4.506 4.340 -0.001 0.000 0.323 76 R C -0.485 175.955 176.300 0.232 0.000 0.979 76 R CA -0.422 55.798 56.100 0.199 0.000 1.120 76 R CB 0.853 31.216 30.300 0.105 0.000 1.306 76 R HN 0.414 nan 8.270 nan 0.000 0.540 77 D N 1.773 122.275 120.400 0.170 0.000 2.346 77 D HA -0.037 4.602 4.640 -0.001 0.000 0.267 77 D C 1.107 177.428 176.300 0.035 0.000 1.320 77 D CA 0.132 54.191 54.000 0.098 0.000 0.951 77 D CB 0.867 41.710 40.800 0.071 0.000 1.079 77 D HN -0.118 nan 8.370 nan 0.000 0.509 78 R N 2.199 122.697 120.500 -0.003 0.000 2.241 78 R HA -0.095 4.244 4.340 -0.001 0.000 0.224 78 R C 0.227 176.409 176.300 -0.197 0.000 1.101 78 R CA 0.706 56.684 56.100 -0.202 0.000 0.995 78 R CB -0.186 30.071 30.300 -0.072 0.000 0.870 78 R HN 0.282 nan 8.270 nan 0.000 0.463 79 S N -0.064 115.581 115.700 -0.090 0.000 2.528 79 S HA 0.461 4.930 4.470 -0.001 0.000 0.303 79 S C -1.228 173.341 174.600 -0.051 0.000 1.123 79 S CA -0.838 57.319 58.200 -0.073 0.000 1.138 79 S CB 1.188 64.363 63.200 -0.043 0.000 0.984 79 S HN 0.172 nan 8.310 nan 0.000 0.474 80 D N 2.602 122.961 120.400 -0.068 0.000 2.219 80 D HA 0.283 4.922 4.640 -0.001 0.000 0.191 80 D C -2.676 173.569 176.300 -0.093 0.000 1.272 80 D CA -1.053 52.916 54.000 -0.052 0.000 0.873 80 D CB 1.497 42.322 40.800 0.042 0.000 1.730 80 D HN 0.155 nan 8.370 nan 0.000 0.519 81 P HA -0.075 nan 4.420 nan 0.000 0.231 81 P C 0.598 177.771 177.300 -0.212 0.000 1.154 81 P CA 0.994 63.973 63.100 -0.202 0.000 0.762 81 P CB 0.020 31.572 31.700 -0.246 0.000 0.790 82 H N -0.930 118.110 119.070 -0.050 0.000 2.502 82 H HA 0.038 4.594 4.556 -0.001 0.000 0.283 82 H C 1.794 177.093 175.328 -0.047 0.000 1.015 82 H CA 0.539 56.548 56.048 -0.066 0.000 1.298 82 H CB -0.362 29.392 29.762 -0.013 0.000 1.411 82 H HN 0.244 nan 8.280 nan 0.000 0.556 83 I N -1.130 119.531 120.570 0.152 0.000 3.684 83 I HA 0.034 4.203 4.170 -0.001 0.000 0.304 83 I C -0.099 176.190 176.117 0.286 0.000 1.278 83 I CA -0.005 61.478 61.300 0.305 0.000 1.272 83 I CB 0.075 38.215 38.000 0.234 0.000 1.029 83 I HN 0.009 nan 8.210 nan 0.000 0.458 84 Q N 2.093 121.905 119.800 0.020 0.000 2.286 84 Q HA 0.369 4.708 4.340 -0.001 0.000 0.267 84 Q C -1.327 174.575 176.000 -0.163 0.000 1.028 84 Q CA 0.531 56.328 55.803 -0.011 0.000 0.901 84 Q CB 1.077 29.767 28.738 -0.080 0.000 1.183 84 Q HN 0.294 nan 8.270 nan 0.000 0.392 85 F N 0.697 120.660 119.950 0.022 0.000 2.565 85 F HA 0.281 4.807 4.527 -0.002 0.000 0.313 85 F C 0.291 176.097 175.800 0.010 0.000 1.091 85 F CA -0.752 57.259 58.000 0.019 0.000 0.915 85 F CB 2.052 41.064 39.000 0.021 0.000 1.208 85 F HN 0.310 nan 8.300 nan 0.000 0.453 86 Q N 3.623 123.523 119.800 0.168 0.000 2.316 86 Q HA 0.559 4.898 4.340 -0.001 0.000 0.264 86 Q C -1.253 174.813 176.000 0.110 0.000 0.987 86 Q CA -0.594 55.272 55.803 0.104 0.000 0.852 86 Q CB 1.551 30.317 28.738 0.046 0.000 1.287 86 Q HN 0.686 nan 8.270 nan 0.000 0.448 87 I N 3.147 123.762 120.570 0.076 0.000 2.291 87 I HA 0.156 4.325 4.170 -0.001 0.000 0.290 87 I C -0.436 175.701 176.117 0.033 0.000 1.050 87 I CA -0.204 61.125 61.300 0.050 0.000 1.245 87 I CB 1.306 39.325 38.000 0.031 0.000 1.405 87 I HN 0.466 nan 8.210 nan 0.000 0.478 88 S N 7.387 123.105 115.700 0.030 0.000 2.466 88 S HA 0.373 4.842 4.470 -0.001 0.000 0.313 88 S C -1.952 172.655 174.600 0.012 0.000 1.078 88 S CA -1.097 57.115 58.200 0.020 0.000 1.115 88 S CB 0.323 63.535 63.200 0.020 0.000 1.006 88 S HN 0.422 nan 8.310 nan 0.000 0.487 89 P HA 0.236 nan 4.420 nan 0.000 0.266 89 P C 0.057 177.359 177.300 0.003 0.000 1.193 89 P CA 0.030 63.132 63.100 0.004 0.000 0.770 89 P CB 0.492 32.195 31.700 0.004 0.000 0.836 90 E N 0.000 120.200 120.200 0.000 0.000 2.725 90 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 90 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 90 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 90 E HN 0.000 nan 8.360 nan 0.000 0.440