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 3oda_1_G DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR MAIMVQSPMF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.587 174.600 -0.022 0.000 1.055 5 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 5 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 D N 2.383 122.774 120.400 -0.016 0.000 2.182 6 D HA 0.013 4.653 4.640 0.000 0.000 0.201 6 D C 0.535 176.808 176.300 -0.045 0.000 0.986 6 D CA 1.427 55.412 54.000 -0.026 0.000 0.847 6 D CB 0.117 40.911 40.800 -0.010 0.000 0.942 6 D HN 0.484 nan 8.370 nan 0.000 0.467 7 K N 0.114 120.491 120.400 -0.038 0.000 2.126 7 K HA 0.189 4.509 4.320 0.000 0.000 0.257 7 K C 0.492 177.013 176.600 -0.131 0.000 1.007 7 K CA -0.638 55.621 56.287 -0.047 0.000 0.928 7 K CB 1.344 33.848 32.500 0.007 0.000 1.013 7 K HN -0.114 nan 8.250 nan 0.000 0.473 8 L N 1.318 122.407 121.223 -0.224 0.000 2.416 8 L HA 0.113 4.453 4.340 0.000 0.000 0.216 8 L C -0.159 176.271 176.870 -0.734 0.000 1.098 8 L CA 1.043 55.556 54.840 -0.545 0.000 0.840 8 L CB -0.114 41.460 42.059 -0.809 0.000 0.981 8 L HN 0.508 nan 8.230 nan 0.000 0.462 9 Y N -1.581 118.683 120.300 -0.061 0.000 2.633 9 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 9 Y C 0.170 176.013 175.900 -0.096 0.000 1.045 9 Y CA -1.328 56.715 58.100 -0.095 0.000 1.098 9 Y CB 1.340 39.737 38.460 -0.105 0.000 1.296 9 Y HN -0.236 nan 8.280 nan 0.000 0.494 10 R N 0.646 121.167 120.500 0.034 0.000 2.626 10 R HA 0.818 5.158 4.340 0.000 0.000 0.274 10 R C -2.519 173.823 176.300 0.070 0.000 1.031 10 R CA -0.761 55.364 56.100 0.041 0.000 0.898 10 R CB 2.412 32.710 30.300 -0.004 0.000 1.222 10 R HN 0.643 nan 8.270 nan 0.000 0.455 11 V N 3.334 123.314 119.914 0.110 0.000 2.841 11 V HA 0.717 4.837 4.120 0.000 0.000 0.310 11 V C -1.602 174.508 176.094 0.027 0.000 1.090 11 V CA -0.015 62.334 62.300 0.081 0.000 0.930 11 V CB 1.946 33.784 31.823 0.026 0.000 1.014 11 V HN 1.034 nan 8.190 nan 0.000 0.425 12 E N 4.225 124.375 120.200 -0.083 0.000 2.417 12 E HA 0.329 4.679 4.350 0.000 0.000 0.280 12 E C -2.155 174.222 176.600 -0.372 0.000 1.112 12 E CA -0.894 55.377 56.400 -0.214 0.000 0.863 12 E CB 0.969 30.664 29.700 -0.009 0.000 1.346 12 E HN 0.480 nan 8.360 nan 0.000 0.443 13 Y N 0.808 121.071 120.300 -0.061 0.000 2.316 13 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 13 Y C 0.813 176.622 175.900 -0.151 0.000 1.083 13 Y CA 0.034 58.080 58.100 -0.090 0.000 1.206 13 Y CB 1.431 39.852 38.460 -0.064 0.000 1.195 13 Y HN 0.636 nan 8.280 nan 0.000 0.497 14 A N 4.274 127.049 122.820 -0.074 0.000 2.561 14 A HA 0.001 4.321 4.320 0.000 0.000 0.251 14 A C 1.207 178.712 177.584 -0.132 0.000 1.062 14 A CA -0.208 51.692 52.037 -0.229 0.000 0.761 14 A CB 0.002 18.869 19.000 -0.222 0.000 0.986 14 A HN 0.992 nan 8.150 nan 0.000 0.510 15 K N 1.259 121.563 120.400 -0.159 0.000 2.283 15 K HA -0.052 4.268 4.320 0.000 0.000 0.202 15 K C 0.974 177.534 176.600 -0.067 0.000 1.048 15 K CA 1.314 57.556 56.287 -0.075 0.000 0.948 15 K CB -0.100 32.371 32.500 -0.048 0.000 0.742 15 K HN 0.877 nan 8.250 nan 0.000 0.458 16 S N -2.532 113.108 115.700 -0.100 0.000 2.819 16 S HA 0.462 4.932 4.470 0.000 0.000 0.299 16 S C 0.387 174.938 174.600 -0.083 0.000 1.192 16 S CA -0.581 57.577 58.200 -0.070 0.000 0.847 16 S CB 1.555 64.724 63.200 -0.052 0.000 1.224 16 S HN 0.021 nan 8.310 nan 0.000 0.537 17 G N -0.488 108.280 108.800 -0.054 0.000 3.605 17 G HA2 0.264 4.224 3.960 0.000 0.000 0.277 17 G HA3 0.264 4.224 3.960 0.000 0.000 0.277 17 G C 0.733 175.609 174.900 -0.040 0.000 1.093 17 G CA -0.430 44.643 45.100 -0.045 0.000 0.821 17 G HN 0.610 nan 8.290 nan 0.000 0.532 18 R N -0.103 120.368 120.500 -0.049 0.000 2.254 18 R HA 0.306 4.646 4.340 0.000 0.000 0.195 18 R C 1.371 177.651 176.300 -0.033 0.000 0.957 18 R CA 0.218 56.300 56.100 -0.030 0.000 1.024 18 R CB 0.379 30.668 30.300 -0.018 0.000 0.952 18 R HN 0.276 nan 8.270 nan 0.000 0.484 19 A N 1.157 123.937 122.820 -0.067 0.000 2.462 19 A HA 0.256 4.576 4.320 0.000 0.000 0.243 19 A C -0.127 177.425 177.584 -0.052 0.000 1.076 19 A CA 0.118 52.129 52.037 -0.044 0.000 0.773 19 A CB 0.543 19.466 19.000 -0.127 0.000 1.010 19 A HN 0.098 nan 8.150 nan 0.000 0.493 20 S N 0.312 115.994 115.700 -0.030 0.000 2.525 20 S HA 0.332 4.802 4.470 0.000 0.000 0.290 20 S C 0.005 174.534 174.600 -0.118 0.000 1.152 20 S CA -0.474 57.687 58.200 -0.065 0.000 1.072 20 S CB 1.168 64.339 63.200 -0.048 0.000 1.027 20 S HN 0.918 nan 8.310 nan 0.000 0.500 21 C N 4.752 123.944 119.300 -0.180 0.000 2.651 21 C HA 0.176 4.637 4.460 0.000 0.000 0.410 21 C C 1.781 176.612 174.990 -0.265 0.000 1.372 21 C CA -0.340 58.529 59.018 -0.249 0.000 1.707 21 C CB -0.774 26.849 27.740 -0.195 0.000 2.501 21 C HN 0.838 nan 8.230 nan 0.000 0.598 22 K N 3.836 123.916 120.400 -0.534 0.000 2.152 22 K HA -0.154 4.166 4.320 0.000 0.000 0.206 22 K C 1.966 178.419 176.600 -0.246 0.000 1.048 22 K CA 1.494 57.489 56.287 -0.487 0.000 0.933 22 K CB -0.206 31.859 32.500 -0.726 0.000 0.721 22 K HN 0.808 nan 8.250 nan 0.000 0.447 23 K N 0.521 120.825 120.400 -0.161 0.000 2.005 23 K HA -0.091 4.229 4.320 0.000 0.000 0.206 23 K C 2.150 178.797 176.600 0.078 0.000 1.044 23 K CA 1.609 57.952 56.287 0.093 0.000 0.942 23 K CB 0.019 32.689 32.500 0.283 0.000 0.727 23 K HN 0.312 nan 8.250 nan 0.000 0.439 24 C N -0.763 118.603 119.300 0.110 0.000 2.926 24 C HA 0.453 4.913 4.460 0.000 0.000 0.272 24 C C 1.010 176.052 174.990 0.085 0.000 1.249 24 C CA -0.019 59.066 59.018 0.113 0.000 1.691 24 C CB 0.093 27.931 27.740 0.164 0.000 1.983 24 C HN 0.525 nan 8.230 nan 0.000 0.615 25 S N 0.471 116.202 115.700 0.051 0.000 2.929 25 S HA -0.187 4.283 4.470 0.000 0.000 0.271 25 S C -0.063 174.569 174.600 0.053 0.000 1.295 25 S CA 1.520 59.735 58.200 0.024 0.000 1.277 25 S CB -1.506 61.703 63.200 0.015 0.000 1.557 25 S HN 0.927 nan 8.310 nan 0.000 0.666 26 E N 1.261 121.539 120.200 0.130 0.000 2.345 26 E HA 0.489 4.839 4.350 0.000 0.000 0.259 26 E C 0.230 176.908 176.600 0.130 0.000 1.117 26 E CA -0.357 56.132 56.400 0.149 0.000 0.913 26 E CB 0.518 30.338 29.700 0.199 0.000 1.057 26 E HN 0.190 nan 8.360 nan 0.000 0.432 27 S N 0.675 116.436 115.700 0.101 0.000 2.579 27 S HA 0.136 4.606 4.470 0.000 0.000 0.275 27 S C 0.216 174.881 174.600 0.109 0.000 1.345 27 S CA -0.245 57.989 58.200 0.056 0.000 1.031 27 S CB 0.182 63.406 63.200 0.041 0.000 0.892 27 S HN 0.272 nan 8.310 nan 0.000 0.529 28 I N 4.045 124.601 120.570 -0.022 0.000 2.306 28 I HA 0.274 4.444 4.170 0.000 0.000 0.288 28 I C -2.334 173.781 176.117 -0.004 0.000 1.036 28 I CA -2.383 58.902 61.300 -0.025 0.000 1.221 28 I CB 1.068 38.944 38.000 -0.207 0.000 1.385 28 I HN 0.299 nan 8.210 nan 0.000 0.472 29 P HA -0.035 nan 4.420 nan 0.000 0.267 29 P C -0.335 176.961 177.300 -0.005 0.000 1.200 29 P CA -0.273 62.843 63.100 0.027 0.000 0.772 29 P CB 0.510 32.240 31.700 0.050 0.000 0.855 30 K N 2.743 123.133 120.400 -0.018 0.000 2.524 30 K HA -0.113 4.207 4.320 0.000 0.000 0.279 30 K C 0.308 176.903 176.600 -0.010 0.000 0.993 30 K CA 0.642 56.912 56.287 -0.029 0.000 1.030 30 K CB -0.158 32.327 32.500 -0.026 0.000 0.891 30 K HN 0.518 nan 8.250 nan 0.000 0.488 31 D N 0.273 120.673 120.400 0.001 0.000 2.705 31 D HA -0.190 4.450 4.640 0.000 0.000 0.187 31 D C -0.242 176.128 176.300 0.117 0.000 1.015 31 D CA 1.680 55.702 54.000 0.037 0.000 1.030 31 D CB -1.314 39.468 40.800 -0.031 0.000 1.100 31 D HN 0.684 nan 8.370 nan 0.000 0.439 32 S N 0.331 116.080 115.700 0.082 0.000 2.579 32 S HA 0.330 4.800 4.470 0.000 0.000 0.275 32 S C 0.233 174.907 174.600 0.123 0.000 1.345 32 S CA -0.830 57.438 58.200 0.112 0.000 1.031 32 S CB 1.900 65.157 63.200 0.095 0.000 0.892 32 S HN 0.256 nan 8.310 nan 0.000 0.529 33 L N 2.807 124.097 121.223 0.112 0.000 2.433 33 L HA 0.354 4.694 4.340 0.000 0.000 0.275 33 L C 0.405 177.329 176.870 0.091 0.000 1.128 33 L CA 0.309 55.147 54.840 -0.004 0.000 0.875 33 L CB -0.235 41.758 42.059 -0.109 0.000 1.171 33 L HN 0.895 nan 8.230 nan 0.000 0.463 34 R N 4.923 125.441 120.500 0.030 0.000 2.750 34 R HA 0.808 5.148 4.340 0.000 0.000 0.281 34 R C -1.415 175.014 176.300 0.215 0.000 0.972 34 R CA -0.908 55.264 56.100 0.120 0.000 0.912 34 R CB 1.667 31.920 30.300 -0.079 0.000 1.187 34 R HN 0.525 nan 8.270 nan 0.000 0.464 35 M N 1.663 121.402 119.600 0.232 0.000 2.535 35 M HA 0.657 5.137 4.480 0.000 0.000 0.314 35 M C -0.914 175.481 176.300 0.159 0.000 1.153 35 M CA -0.980 54.295 55.300 -0.043 0.000 0.924 35 M CB 2.579 34.578 32.600 -1.002 0.000 1.710 35 M HN 0.903 nan 8.290 nan 0.000 0.451 36 A N 2.640 125.427 122.820 -0.053 0.000 2.413 36 A HA 0.868 5.188 4.320 0.000 0.000 0.307 36 A C -0.988 176.616 177.584 0.033 0.000 1.087 36 A CA -0.714 51.236 52.037 -0.145 0.000 0.750 36 A CB 1.155 19.539 19.000 -1.027 0.000 1.296 36 A HN 0.863 nan 8.150 nan 0.000 0.423 37 I N 2.562 123.211 120.570 0.132 0.000 2.331 37 I HA 0.227 4.397 4.170 0.000 0.000 0.292 37 I C -0.320 175.695 176.117 -0.171 0.000 0.998 37 I CA -0.323 60.994 61.300 0.029 0.000 1.267 37 I CB 1.359 39.425 38.000 0.110 0.000 1.386 37 I HN 0.492 nan 8.210 nan 0.000 0.476 38 M N 7.580 127.030 119.600 -0.249 0.000 2.084 38 M HA 0.341 4.821 4.480 0.000 0.000 0.351 38 M C -0.345 175.796 176.300 -0.264 0.000 1.240 38 M CA -0.541 54.608 55.300 -0.252 0.000 1.083 38 M CB 0.761 33.233 32.600 -0.213 0.000 1.593 38 M HN 0.351 nan 8.290 nan 0.000 0.463 39 V N 1.580 121.320 119.914 -0.290 0.000 2.960 39 V HA 0.636 4.757 4.120 0.000 0.000 0.315 39 V C -0.415 175.532 176.094 -0.246 0.000 1.087 39 V CA -1.112 61.010 62.300 -0.296 0.000 0.982 39 V CB 1.813 33.372 31.823 -0.439 0.000 1.039 39 V HN 0.769 nan 8.190 nan 0.000 0.437 40 Q N 1.678 121.347 119.800 -0.219 0.000 2.352 40 Q HA 0.429 4.769 4.340 0.000 0.000 0.260 40 Q C 0.145 176.002 176.000 -0.238 0.000 0.976 40 Q CA 0.788 56.455 55.803 -0.227 0.000 0.881 40 Q CB 1.253 29.879 28.738 -0.187 0.000 1.235 40 Q HN 1.127 nan 8.270 nan 0.000 0.419 41 S N 2.844 118.336 115.700 -0.346 0.000 2.616 41 S HA 0.513 4.983 4.470 0.000 0.000 0.277 41 S C -1.867 172.598 174.600 -0.225 0.000 1.234 41 S CA -1.506 56.501 58.200 -0.321 0.000 1.028 41 S CB 0.553 63.349 63.200 -0.672 0.000 0.988 41 S HN 0.703 nan 8.310 nan 0.000 0.522 42 P HA 0.170 nan 4.420 nan 0.000 0.245 42 P C 1.045 178.346 177.300 0.001 0.000 1.199 42 P CA 0.325 63.398 63.100 -0.045 0.000 0.807 42 P CB 0.179 31.874 31.700 -0.008 0.000 1.002 43 M N -0.730 118.910 119.600 0.067 0.000 2.325 43 M HA 0.206 4.686 4.480 0.000 0.000 0.265 43 M C 1.014 177.456 176.300 0.237 0.000 1.094 43 M CA 0.979 56.385 55.300 0.177 0.000 1.161 43 M CB -0.912 31.863 32.600 0.290 0.000 1.358 43 M HN -0.030 nan 8.290 nan 0.000 0.446 44 F N -1.707 118.241 119.950 -0.002 0.000 2.824 44 F HA 0.607 5.134 4.527 0.000 0.000 0.330 44 F C -0.938 174.857 175.800 -0.008 0.000 1.175 44 F CA -2.118 55.880 58.000 -0.003 0.000 0.974 44 F CB 0.406 39.406 39.000 0.000 0.000 1.430 44 F HN -0.173 nan 8.300 nan 0.000 0.507 45 D N 0.307 120.702 120.400 -0.009 0.000 2.499 45 D HA 0.574 5.214 4.640 0.000 0.000 0.225 45 D C -0.139 176.070 176.300 -0.151 0.000 1.124 45 D CA 0.360 54.277 54.000 -0.138 0.000 0.938 45 D CB 0.301 41.094 40.800 -0.011 0.000 1.014 45 D HN 1.073 nan 8.370 nan 0.000 0.517 46 G N 1.599 110.082 108.800 -0.529 0.000 2.506 46 G HA2 0.268 4.229 3.960 0.000 0.000 0.292 46 G HA3 0.268 4.229 3.960 0.000 0.000 0.292 46 G C -1.211 173.467 174.900 -0.371 0.000 1.425 46 G CA -0.951 43.991 45.100 -0.263 0.000 0.788 46 G HN 0.178 nan 8.290 nan 0.000 0.490 47 K N -0.436 119.886 120.400 -0.129 0.000 2.143 47 K HA 0.663 4.983 4.320 0.000 0.000 0.272 47 K C -0.938 175.642 176.600 -0.034 0.000 1.001 47 K CA -0.610 55.600 56.287 -0.127 0.000 0.915 47 K CB 2.269 34.709 32.500 -0.099 0.000 1.047 47 K HN 0.196 nan 8.250 nan 0.000 0.458 48 V N 4.423 124.292 119.914 -0.075 0.000 2.588 48 V HA 0.304 4.424 4.120 0.000 0.000 0.304 48 V C -2.438 173.594 176.094 -0.103 0.000 1.042 48 V CA -2.290 60.013 62.300 0.005 0.000 0.877 48 V CB 2.170 34.036 31.823 0.071 0.000 0.996 48 V HN 0.664 nan 8.190 nan 0.000 0.425 49 P HA 0.312 nan 4.420 nan 0.000 0.279 49 P C -0.900 176.234 177.300 -0.276 0.000 1.239 49 P CA -0.123 62.700 63.100 -0.462 0.000 0.789 49 P CB 0.321 31.401 31.700 -1.034 0.000 0.933 50 H N 1.749 120.592 119.070 -0.379 0.000 2.581 50 H HA 0.181 4.737 4.556 0.000 0.000 0.308 50 H C -0.505 174.722 175.328 -0.168 0.000 1.040 50 H CA -0.508 55.414 56.048 -0.209 0.000 1.231 50 H CB 0.529 30.276 29.762 -0.024 0.000 1.396 50 H HN 0.455 nan 8.280 nan 0.000 0.467 51 W N 3.275 124.593 121.300 0.030 0.000 2.316 51 W HA 0.282 4.942 4.660 0.000 0.000 0.321 51 W C -0.530 175.895 176.519 -0.156 0.000 1.203 51 W CA -0.435 56.926 57.345 0.027 0.000 1.214 51 W CB 0.720 30.157 29.460 -0.038 0.000 1.169 51 W HN 0.507 nan 8.180 nan 0.000 0.561 52 Y N -0.129 120.369 120.300 0.329 0.000 2.545 52 Y HA 0.266 4.816 4.550 0.000 0.000 0.348 52 Y C 0.152 176.133 175.900 0.135 0.000 1.002 52 Y CA -1.487 56.729 58.100 0.193 0.000 1.039 52 Y CB 1.296 39.924 38.460 0.280 0.000 1.271 52 Y HN 0.314 nan 8.280 nan 0.000 0.467 53 H N 1.181 120.452 119.070 0.335 0.000 2.948 53 H HA -0.076 4.480 4.556 0.000 0.000 0.351 53 H C 0.605 176.147 175.328 0.357 0.000 1.079 53 H CA 0.545 56.767 56.048 0.288 0.000 1.407 53 H CB 0.560 30.460 29.762 0.229 0.000 1.373 53 H HN 0.748 nan 8.280 nan 0.000 0.605 54 F N 1.793 121.939 119.950 0.327 0.000 2.065 54 F HA -0.331 4.196 4.527 0.000 0.000 0.298 54 F C 2.445 178.500 175.800 0.425 0.000 1.112 54 F CA 2.044 60.226 58.000 0.303 0.000 1.212 54 F CB -0.456 38.692 39.000 0.246 0.000 0.975 54 F HN 0.630 nan 8.300 nan 0.000 0.476 55 S N -0.740 115.243 115.700 0.471 0.000 2.356 55 S HA -0.246 4.224 4.470 0.000 0.000 0.223 55 S C 2.234 176.996 174.600 0.270 0.000 1.032 55 S CA 1.276 59.680 58.200 0.340 0.000 1.005 55 S CB -1.616 61.757 63.200 0.289 0.000 0.867 55 S HN 0.514 nan 8.310 nan 0.000 0.449 56 C N 1.082 120.571 119.300 0.316 0.000 2.413 56 C HA -0.012 4.448 4.460 0.000 0.000 0.277 56 C C 2.345 177.464 174.990 0.214 0.000 1.265 56 C CA 0.911 60.116 59.018 0.311 0.000 1.752 56 C CB -1.856 26.153 27.740 0.449 0.000 1.998 56 C HN 0.678 nan 8.230 nan 0.000 0.489 57 F N 0.081 120.010 119.950 -0.035 0.000 2.126 57 F HA -0.170 4.357 4.527 0.000 0.000 0.299 57 F C 1.998 177.500 175.800 -0.495 0.000 1.096 57 F CA 1.793 59.500 58.000 -0.487 0.000 1.255 57 F CB -0.389 38.194 39.000 -0.695 0.000 0.997 57 F HN 0.320 nan 8.300 nan 0.000 0.479 58 W N 0.871 122.130 121.300 -0.068 0.000 2.518 58 W HA 0.013 4.673 4.660 0.000 0.000 0.273 58 W C 2.288 178.740 176.519 -0.111 0.000 1.247 58 W CA 0.636 57.917 57.345 -0.106 0.000 1.288 58 W CB -0.296 29.096 29.460 -0.114 0.000 1.107 58 W HN -0.159 nan 8.180 nan 0.000 0.586 59 K N 0.297 120.753 120.400 0.094 0.000 2.103 59 K HA -0.160 4.160 4.320 0.000 0.000 0.207 59 K C 1.679 178.242 176.600 -0.061 0.000 1.048 59 K CA 1.811 58.122 56.287 0.040 0.000 0.930 59 K CB -0.633 31.906 32.500 0.065 0.000 0.716 59 K HN 0.209 nan 8.250 nan 0.000 0.444 60 V N -1.803 118.004 119.914 -0.177 0.000 3.630 60 V HA 0.247 4.367 4.120 0.000 0.000 0.273 60 V C 0.490 176.309 176.094 -0.458 0.000 1.248 60 V CA 0.166 62.307 62.300 -0.266 0.000 1.170 60 V CB -0.975 30.686 31.823 -0.270 0.000 0.899 60 V HN 0.340 nan 8.190 nan 0.000 0.457 61 G N 0.748 109.287 108.800 -0.435 0.000 3.292 61 G HA2 -0.107 3.853 3.960 0.000 0.000 0.636 61 G HA3 -0.107 3.853 3.960 0.000 0.000 0.636 61 G C -0.584 173.864 174.900 -0.752 0.000 1.069 61 G CA -0.073 44.783 45.100 -0.406 0.000 0.890 61 G HN 0.847 nan 8.290 nan 0.000 0.427 62 H N 0.384 119.358 119.070 -0.159 0.000 2.928 62 H HA 0.670 5.226 4.556 0.000 0.000 0.371 62 H C -0.562 174.765 175.328 -0.000 0.000 1.186 62 H CA -0.446 55.514 56.048 -0.147 0.000 1.134 62 H CB 2.393 31.932 29.762 -0.371 0.000 1.824 62 H HN 0.419 nan 8.280 nan 0.000 0.554 63 S N 2.458 118.226 115.700 0.113 0.000 2.252 63 S HA 0.353 4.823 4.470 0.000 0.000 0.187 63 S C 0.189 174.819 174.600 0.050 0.000 1.587 63 S CA -0.563 57.681 58.200 0.073 0.000 1.215 63 S CB -0.285 62.930 63.200 0.025 0.000 1.085 63 S HN 0.326 nan 8.310 nan 0.000 0.466 64 I N 2.609 123.215 120.570 0.060 0.000 2.307 64 I HA 0.370 4.540 4.170 0.000 0.000 0.289 64 I C 1.376 177.461 176.117 -0.053 0.000 1.021 64 I CA -0.570 60.722 61.300 -0.014 0.000 1.224 64 I CB 1.165 39.129 38.000 -0.059 0.000 1.376 64 I HN 0.398 nan 8.210 nan 0.000 0.470 65 R N 3.150 123.548 120.500 -0.169 0.000 2.055 65 R HA 0.027 4.367 4.340 0.000 0.000 0.226 65 R C 0.093 176.214 176.300 -0.299 0.000 1.135 65 R CA 0.977 56.882 56.100 -0.326 0.000 0.959 65 R CB 0.166 30.114 30.300 -0.587 0.000 0.854 65 R HN 0.570 nan 8.270 nan 0.000 0.431 66 H N -0.378 118.664 119.070 -0.045 0.000 2.645 66 H HA 0.222 4.778 4.556 0.000 0.000 0.257 66 H C -2.116 173.113 175.328 -0.166 0.000 1.269 66 H CA -2.864 53.125 56.048 -0.099 0.000 1.409 66 H CB 1.148 30.863 29.762 -0.079 0.000 1.434 66 H HN 0.040 nan 8.280 nan 0.000 0.505 67 P HA -0.202 nan 4.420 nan 0.000 0.216 67 P C 1.033 177.975 177.300 -0.598 0.000 1.150 67 P CA 1.639 64.576 63.100 -0.270 0.000 0.843 67 P CB 0.330 31.881 31.700 -0.247 0.000 0.787 68 D N -1.171 118.692 120.400 -0.895 0.000 2.190 68 D HA -0.148 4.492 4.640 0.000 0.000 0.200 68 D C 1.758 177.896 176.300 -0.270 0.000 0.992 68 D CA 0.826 54.271 54.000 -0.924 0.000 0.854 68 D CB -0.964 39.532 40.800 -0.506 0.000 0.936 68 D HN 0.111 nan 8.370 nan 0.000 0.462 69 V N -0.460 119.375 119.914 -0.131 0.000 3.085 69 V HA 0.021 4.141 4.120 0.000 0.000 0.245 69 V C 1.639 177.749 176.094 0.027 0.000 1.114 69 V CA 0.740 63.034 62.300 -0.010 0.000 1.108 69 V CB 0.130 31.973 31.823 0.034 0.000 0.798 69 V HN 0.084 nan 8.190 nan 0.000 0.471 70 E N 0.094 120.312 120.200 0.029 0.000 2.230 70 E HA 0.064 4.414 4.350 0.000 0.000 0.192 70 E C 0.409 177.101 176.600 0.153 0.000 0.987 70 E CA 0.490 56.949 56.400 0.098 0.000 0.841 70 E CB 0.420 30.192 29.700 0.120 0.000 0.783 70 E HN 0.458 nan 8.360 nan 0.000 0.481 71 V N 3.044 123.018 119.914 0.101 0.000 2.318 71 V HA 0.063 4.183 4.120 0.000 0.000 0.271 71 V C -0.257 175.924 176.094 0.146 0.000 1.030 71 V CA -0.807 61.578 62.300 0.142 0.000 0.844 71 V CB 0.883 32.776 31.823 0.117 0.000 1.015 71 V HN 0.050 nan 8.190 nan 0.000 0.460 72 D N 4.153 124.624 120.400 0.119 0.000 2.488 72 D HA 0.326 4.966 4.640 0.000 0.000 0.238 72 D C 1.273 177.649 176.300 0.127 0.000 1.138 72 D CA 1.878 55.942 54.000 0.107 0.000 0.873 72 D CB 0.982 41.824 40.800 0.070 0.000 1.183 72 D HN 0.921 nan 8.370 nan 0.000 0.458 73 G N 3.091 111.969 108.800 0.129 0.000 2.176 73 G HA2 -0.369 3.591 3.960 0.000 0.000 0.253 73 G HA3 -0.369 3.591 3.960 0.000 0.000 0.253 73 G C 0.835 175.800 174.900 0.109 0.000 0.979 73 G CA 0.361 45.526 45.100 0.108 0.000 0.641 73 G HN 0.548 nan 8.290 nan 0.000 0.530 74 F N 2.816 122.779 119.950 0.022 0.000 2.102 74 F HA -0.091 4.436 4.527 0.000 0.000 0.298 74 F C 2.692 178.503 175.800 0.019 0.000 1.105 74 F CA 2.673 60.680 58.000 0.012 0.000 1.239 74 F CB -0.244 38.770 39.000 0.024 0.000 0.991 74 F HN 0.326 nan 8.300 nan 0.000 0.474 75 S N -0.274 115.531 115.700 0.174 0.000 2.382 75 S HA -0.215 4.255 4.470 0.000 0.000 0.228 75 S C 1.418 176.018 174.600 -0.001 0.000 1.027 75 S CA 1.390 59.644 58.200 0.089 0.000 0.991 75 S CB -0.650 62.642 63.200 0.153 0.000 0.823 75 S HN 0.434 nan 8.310 nan 0.000 0.469 76 E N 1.081 121.290 120.200 0.014 0.000 2.512 76 E HA 0.286 4.636 4.350 0.000 0.000 0.195 76 E C 0.058 176.678 176.600 0.034 0.000 1.083 76 E CA -0.034 56.387 56.400 0.034 0.000 0.873 76 E CB -0.321 29.414 29.700 0.059 0.000 0.897 76 E HN 0.560 nan 8.360 nan 0.000 0.514 77 L N 0.818 121.994 121.223 -0.080 0.000 2.399 77 L HA 0.327 4.667 4.340 0.000 0.000 0.266 77 L C 0.767 177.658 176.870 0.035 0.000 1.114 77 L CA -0.747 54.061 54.840 -0.055 0.000 0.804 77 L CB 0.821 42.694 42.059 -0.310 0.000 1.146 77 L HN -0.051 nan 8.230 nan 0.000 0.451 78 R N 0.262 120.871 120.500 0.181 0.000 2.698 78 R HA -0.148 4.192 4.340 0.000 0.000 0.266 78 R C 0.608 176.958 176.300 0.084 0.000 1.026 78 R CA 0.297 56.476 56.100 0.131 0.000 1.102 78 R CB 0.449 30.825 30.300 0.126 0.000 0.978 78 R HN 0.641 nan 8.270 nan 0.000 0.436 79 W N 3.869 125.146 121.300 -0.039 0.000 2.333 79 W HA -0.266 4.394 4.660 0.000 0.000 0.316 79 W C 1.718 178.208 176.519 -0.049 0.000 1.215 79 W CA 2.161 59.475 57.345 -0.051 0.000 1.278 79 W CB -0.111 29.334 29.460 -0.024 0.000 1.154 79 W HN 0.760 nan 8.180 nan 0.000 0.486 80 D N -0.832 119.682 120.400 0.190 0.000 2.263 80 D HA -0.218 4.422 4.640 0.000 0.000 0.208 80 D C 1.270 177.444 176.300 -0.211 0.000 0.971 80 D CA 1.602 55.578 54.000 -0.040 0.000 0.867 80 D CB -0.870 40.043 40.800 0.188 0.000 0.929 80 D HN 0.210 nan 8.370 nan 0.000 0.492 81 D N 0.725 121.025 120.400 -0.167 0.000 2.183 81 D HA -0.067 4.573 4.640 0.000 0.000 0.205 81 D C 2.197 178.322 176.300 -0.292 0.000 0.962 81 D CA 0.503 54.383 54.000 -0.199 0.000 0.849 81 D CB -0.167 40.568 40.800 -0.109 0.000 0.978 81 D HN 0.356 nan 8.370 nan 0.000 0.488 82 Q N 0.177 119.716 119.800 -0.435 0.000 2.197 82 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 82 Q C 1.957 177.789 176.000 -0.280 0.000 0.984 82 Q CA 0.992 56.436 55.803 -0.599 0.000 0.869 82 Q CB 0.101 28.371 28.738 -0.779 0.000 0.906 82 Q HN 0.253 nan 8.270 nan 0.000 0.426 83 Q N 0.527 120.048 119.800 -0.465 0.000 2.062 83 Q HA -0.070 4.270 4.340 0.000 0.000 0.196 83 Q C 1.795 177.689 176.000 -0.177 0.000 0.967 83 Q CA 0.982 56.557 55.803 -0.380 0.000 0.832 83 Q CB -0.255 28.109 28.738 -0.623 0.000 0.899 83 Q HN 0.267 nan 8.270 nan 0.000 0.442 84 K N 0.473 120.767 120.400 -0.177 0.000 2.113 84 K HA -0.134 4.186 4.320 0.000 0.000 0.208 84 K C 1.981 178.599 176.600 0.031 0.000 1.047 84 K CA 1.194 57.418 56.287 -0.106 0.000 0.928 84 K CB 0.125 32.501 32.500 -0.207 0.000 0.716 84 K HN -0.006 nan 8.250 nan 0.000 0.446 85 V N 1.138 121.111 119.914 0.098 0.000 2.307 85 V HA -0.218 3.902 4.120 0.000 0.000 0.245 85 V C 2.183 178.359 176.094 0.137 0.000 1.045 85 V CA 1.724 64.203 62.300 0.298 0.000 1.024 85 V CB -0.338 31.746 31.823 0.435 0.000 0.651 85 V HN 0.331 nan 8.190 nan 0.000 0.449 86 K N -0.052 120.417 120.400 0.116 0.000 2.009 86 K HA -0.236 4.084 4.320 0.000 0.000 0.210 86 K C 2.295 178.856 176.600 -0.066 0.000 1.049 86 K CA 1.689 57.987 56.287 0.018 0.000 0.929 86 K CB -0.245 32.271 32.500 0.027 0.000 0.714 86 K HN 0.188 nan 8.250 nan 0.000 0.440 87 K N 0.163 120.521 120.400 -0.070 0.000 2.113 87 K HA -0.118 4.202 4.320 0.000 0.000 0.208 87 K C 2.047 178.547 176.600 -0.167 0.000 1.047 87 K CA 1.850 58.082 56.287 -0.092 0.000 0.928 87 K CB -0.464 31.993 32.500 -0.071 0.000 0.716 87 K HN 0.155 nan 8.250 nan 0.000 0.446 88 T N -0.016 114.390 114.554 -0.246 0.000 2.851 88 T HA -0.017 4.333 4.350 0.000 0.000 0.262 88 T C 1.863 176.074 174.700 -0.814 0.000 1.043 88 T CA 1.095 62.878 62.100 -0.527 0.000 1.140 88 T CB -0.295 68.157 68.868 -0.693 0.000 0.872 88 T HN 0.296 nan 8.240 nan 0.000 0.446 89 A N 1.878 124.254 122.820 -0.740 0.000 1.858 89 A HA -0.135 4.185 4.320 0.000 0.000 0.216 89 A C 2.241 179.680 177.584 -0.241 0.000 1.190 89 A CA 1.590 53.316 52.037 -0.519 0.000 0.617 89 A CB -0.606 18.322 19.000 -0.120 0.000 0.827 89 A HN 0.326 nan 8.150 nan 0.000 0.443 90 E N 0.471 120.569 120.200 -0.170 0.000 2.160 90 E HA 0.052 4.402 4.350 0.000 0.000 0.195 90 E C 1.395 177.935 176.600 -0.101 0.000 0.991 90 E CA 0.730 57.072 56.400 -0.097 0.000 0.810 90 E CB -0.825 28.835 29.700 -0.066 0.000 0.742 90 E HN 0.645 nan 8.360 nan 0.000 0.466 91 A N 0.000 122.732 122.820 -0.147 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 91 A CB 0.000 18.912 19.000 -0.147 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486