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_C 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 0.000 174.592 174.600 -0.014 0.000 1.055 5 S CA 0.000 58.202 58.200 0.003 0.000 1.107 5 S CB 0.000 63.206 63.200 0.011 0.000 0.593 6 D N 1.402 121.792 120.400 -0.017 0.000 2.469 6 D HA 0.241 4.881 4.640 0.000 0.000 0.213 6 D C -0.119 176.152 176.300 -0.049 0.000 1.135 6 D CA 0.032 54.011 54.000 -0.034 0.000 0.834 6 D CB 0.515 41.300 40.800 -0.024 0.000 1.009 6 D HN 0.391 nan 8.370 nan 0.000 0.507 7 K N 0.460 120.836 120.400 -0.040 0.000 2.219 7 K HA 0.136 4.456 4.320 0.000 0.000 0.258 7 K C 0.780 177.298 176.600 -0.136 0.000 1.008 7 K CA -0.505 55.753 56.287 -0.048 0.000 0.928 7 K CB 1.473 33.976 32.500 0.004 0.000 0.983 7 K HN -0.166 nan 8.250 nan 0.000 0.484 8 L N 1.492 122.573 121.223 -0.237 0.000 2.375 8 L HA 0.086 4.426 4.340 0.000 0.000 0.215 8 L C -0.046 176.368 176.870 -0.760 0.000 1.108 8 L CA 1.109 55.606 54.840 -0.571 0.000 0.830 8 L CB -0.178 41.369 42.059 -0.853 0.000 0.959 8 L HN 0.502 nan 8.230 nan 0.000 0.457 9 Y N -1.725 118.535 120.300 -0.067 0.000 2.633 9 Y HA 0.687 5.237 4.550 0.000 0.000 0.339 9 Y C 0.132 175.971 175.900 -0.100 0.000 1.045 9 Y CA -1.318 56.719 58.100 -0.106 0.000 1.098 9 Y CB 1.328 39.715 38.460 -0.123 0.000 1.296 9 Y HN -0.255 nan 8.280 nan 0.000 0.494 10 R N 0.453 120.971 120.500 0.030 0.000 2.626 10 R HA 0.801 5.141 4.340 0.000 0.000 0.274 10 R C -2.425 173.919 176.300 0.074 0.000 1.031 10 R CA -0.736 55.388 56.100 0.039 0.000 0.898 10 R CB 2.287 32.579 30.300 -0.014 0.000 1.222 10 R HN 0.626 nan 8.270 nan 0.000 0.455 11 V N 3.557 123.540 119.914 0.115 0.000 2.925 11 V HA 0.764 4.884 4.120 0.000 0.000 0.311 11 V C -1.647 174.467 176.094 0.033 0.000 1.104 11 V CA 0.002 62.356 62.300 0.090 0.000 0.954 11 V CB 1.894 33.740 31.823 0.038 0.000 1.022 11 V HN 1.014 nan 8.190 nan 0.000 0.427 12 E N 4.158 124.312 120.200 -0.077 0.000 2.417 12 E HA 0.327 4.677 4.350 0.000 0.000 0.280 12 E C -2.139 174.245 176.600 -0.360 0.000 1.112 12 E CA -0.906 55.371 56.400 -0.205 0.000 0.863 12 E CB 0.928 30.624 29.700 -0.006 0.000 1.346 12 E HN 0.481 nan 8.360 nan 0.000 0.443 13 Y N 0.801 121.067 120.300 -0.056 0.000 2.335 13 Y HA 0.482 5.032 4.550 -0.000 0.000 0.331 13 Y C 0.838 176.650 175.900 -0.146 0.000 1.094 13 Y CA 0.014 58.063 58.100 -0.085 0.000 1.253 13 Y CB 1.345 39.768 38.460 -0.062 0.000 1.203 13 Y HN 0.635 nan 8.280 nan 0.000 0.508 14 A N 4.174 126.957 122.820 -0.062 0.000 2.561 14 A HA 0.010 4.330 4.320 0.000 0.000 0.251 14 A C 1.204 178.711 177.584 -0.127 0.000 1.062 14 A CA -0.245 51.661 52.037 -0.219 0.000 0.761 14 A CB 0.014 18.889 19.000 -0.210 0.000 0.986 14 A HN 0.995 nan 8.150 nan 0.000 0.510 15 K N 1.205 121.511 120.400 -0.157 0.000 2.283 15 K HA -0.052 4.268 4.320 0.000 0.000 0.202 15 K C 0.963 177.524 176.600 -0.066 0.000 1.048 15 K CA 1.324 57.566 56.287 -0.074 0.000 0.948 15 K CB -0.095 32.376 32.500 -0.049 0.000 0.742 15 K HN 0.876 nan 8.250 nan 0.000 0.458 16 S N -2.648 112.993 115.700 -0.098 0.000 2.776 16 S HA 0.454 4.924 4.470 0.000 0.000 0.292 16 S C 0.442 174.994 174.600 -0.080 0.000 1.187 16 S CA -0.558 57.601 58.200 -0.068 0.000 0.834 16 S CB 1.524 64.693 63.200 -0.051 0.000 1.199 16 S HN 0.021 nan 8.310 nan 0.000 0.514 17 G N -0.471 108.298 108.800 -0.052 0.000 3.393 17 G HA2 0.235 4.195 3.960 0.000 0.000 0.255 17 G HA3 0.235 4.195 3.960 0.000 0.000 0.255 17 G C 0.839 175.716 174.900 -0.037 0.000 1.097 17 G CA -0.410 44.665 45.100 -0.041 0.000 0.780 17 G HN 0.617 nan 8.290 nan 0.000 0.540 18 R N 0.026 120.499 120.500 -0.045 0.000 2.210 18 R HA 0.279 4.619 4.340 0.000 0.000 0.203 18 R C 1.357 177.640 176.300 -0.028 0.000 1.010 18 R CA 0.274 56.358 56.100 -0.027 0.000 1.008 18 R CB 0.277 30.568 30.300 -0.015 0.000 0.923 18 R HN 0.272 nan 8.270 nan 0.000 0.469 19 A N 1.239 124.022 122.820 -0.062 0.000 2.462 19 A HA 0.244 4.564 4.320 0.000 0.000 0.243 19 A C -0.126 177.429 177.584 -0.047 0.000 1.076 19 A CA 0.057 52.071 52.037 -0.039 0.000 0.773 19 A CB 0.536 19.465 19.000 -0.117 0.000 1.010 19 A HN 0.093 nan 8.150 nan 0.000 0.493 20 S N 0.590 116.275 115.700 -0.025 0.000 2.508 20 S HA 0.308 4.778 4.470 0.000 0.000 0.284 20 S C 0.097 174.628 174.600 -0.115 0.000 1.192 20 S CA -0.484 57.680 58.200 -0.061 0.000 1.070 20 S CB 1.095 64.268 63.200 -0.044 0.000 1.004 20 S HN 0.921 nan 8.310 nan 0.000 0.493 21 C N 4.976 124.166 119.300 -0.183 0.000 2.651 21 C HA 0.148 4.608 4.460 0.000 0.000 0.410 21 C C 1.783 176.621 174.990 -0.253 0.000 1.372 21 C CA -0.318 58.553 59.018 -0.244 0.000 1.707 21 C CB -0.806 26.809 27.740 -0.208 0.000 2.501 21 C HN 0.837 nan 8.230 nan 0.000 0.598 22 K N 3.960 124.053 120.400 -0.511 0.000 2.152 22 K HA -0.155 4.165 4.320 0.000 0.000 0.206 22 K C 1.974 178.433 176.600 -0.236 0.000 1.048 22 K CA 1.501 57.503 56.287 -0.476 0.000 0.933 22 K CB -0.228 31.844 32.500 -0.713 0.000 0.721 22 K HN 0.817 nan 8.250 nan 0.000 0.447 23 K N 0.584 120.900 120.400 -0.140 0.000 1.995 23 K HA -0.106 4.214 4.320 0.000 0.000 0.207 23 K C 2.239 178.886 176.600 0.079 0.000 1.041 23 K CA 1.711 58.058 56.287 0.101 0.000 0.942 23 K CB -0.033 32.639 32.500 0.286 0.000 0.731 23 K HN 0.319 nan 8.250 nan 0.000 0.439 24 C N -0.886 118.482 119.300 0.113 0.000 2.912 24 C HA 0.438 4.898 4.460 0.000 0.000 0.274 24 C C 1.073 176.116 174.990 0.087 0.000 1.248 24 C CA 0.056 59.144 59.018 0.116 0.000 1.694 24 C CB 0.157 27.999 27.740 0.169 0.000 2.024 24 C HN 0.548 nan 8.230 nan 0.000 0.605 25 S N 0.430 116.164 115.700 0.056 0.000 2.857 25 S HA -0.179 4.291 4.470 0.000 0.000 0.268 25 S C -0.092 174.542 174.600 0.057 0.000 1.297 25 S CA 1.416 59.631 58.200 0.026 0.000 1.280 25 S CB -1.533 61.677 63.200 0.016 0.000 1.562 25 S HN 0.924 nan 8.310 nan 0.000 0.661 26 E N 1.290 121.572 120.200 0.136 0.000 2.345 26 E HA 0.474 4.824 4.350 0.000 0.000 0.259 26 E C 0.205 176.889 176.600 0.141 0.000 1.117 26 E CA -0.341 56.154 56.400 0.158 0.000 0.913 26 E CB 0.547 30.371 29.700 0.208 0.000 1.057 26 E HN 0.197 nan 8.360 nan 0.000 0.432 27 S N 0.786 116.552 115.700 0.110 0.000 2.572 27 S HA 0.122 4.592 4.470 0.000 0.000 0.279 27 S C 0.234 174.908 174.600 0.123 0.000 1.341 27 S CA -0.240 57.998 58.200 0.064 0.000 1.043 27 S CB 0.163 63.391 63.200 0.047 0.000 0.887 27 S HN 0.271 nan 8.310 nan 0.000 0.516 28 I N 4.205 124.766 120.570 -0.016 0.000 2.307 28 I HA 0.270 4.440 4.170 0.000 0.000 0.289 28 I C -2.317 173.802 176.117 0.003 0.000 1.021 28 I CA -2.367 58.924 61.300 -0.015 0.000 1.224 28 I CB 0.943 38.827 38.000 -0.194 0.000 1.376 28 I HN 0.298 nan 8.210 nan 0.000 0.470 29 P HA -0.033 nan 4.420 nan 0.000 0.266 29 P C -0.334 176.966 177.300 -0.001 0.000 1.195 29 P CA -0.279 62.840 63.100 0.032 0.000 0.768 29 P CB 0.507 32.239 31.700 0.054 0.000 0.838 30 K N 2.760 123.151 120.400 -0.014 0.000 2.524 30 K HA -0.112 4.208 4.320 0.000 0.000 0.279 30 K C 0.323 176.919 176.600 -0.007 0.000 0.993 30 K CA 0.651 56.923 56.287 -0.026 0.000 1.030 30 K CB -0.150 32.336 32.500 -0.024 0.000 0.891 30 K HN 0.522 nan 8.250 nan 0.000 0.488 31 D N 0.262 120.664 120.400 0.004 0.000 2.705 31 D HA -0.189 4.451 4.640 0.000 0.000 0.187 31 D C -0.256 176.117 176.300 0.122 0.000 1.015 31 D CA 1.675 55.699 54.000 0.039 0.000 1.030 31 D CB -1.308 39.474 40.800 -0.031 0.000 1.100 31 D HN 0.681 nan 8.370 nan 0.000 0.439 32 S N 0.354 116.106 115.700 0.087 0.000 2.579 32 S HA 0.335 4.805 4.470 0.000 0.000 0.275 32 S C 0.225 174.900 174.600 0.125 0.000 1.345 32 S CA -0.835 57.435 58.200 0.116 0.000 1.031 32 S CB 1.936 65.196 63.200 0.099 0.000 0.892 32 S HN 0.263 nan 8.310 nan 0.000 0.529 33 L N 2.803 124.093 121.223 0.111 0.000 2.369 33 L HA 0.373 4.713 4.340 0.000 0.000 0.279 33 L C 0.376 177.305 176.870 0.098 0.000 1.108 33 L CA 0.266 55.105 54.840 -0.002 0.000 0.852 33 L CB -0.175 41.816 42.059 -0.114 0.000 1.169 33 L HN 0.899 nan 8.230 nan 0.000 0.452 34 R N 4.957 125.483 120.500 0.043 0.000 2.744 34 R HA 0.801 5.142 4.340 0.000 0.000 0.279 34 R C -1.455 174.985 176.300 0.232 0.000 0.977 34 R CA -0.917 55.266 56.100 0.137 0.000 0.906 34 R CB 1.660 31.925 30.300 -0.059 0.000 1.197 34 R HN 0.541 nan 8.270 nan 0.000 0.463 35 M N 1.657 121.408 119.600 0.250 0.000 2.535 35 M HA 0.651 5.131 4.480 0.000 0.000 0.314 35 M C -0.915 175.488 176.300 0.171 0.000 1.153 35 M CA -0.975 54.311 55.300 -0.023 0.000 0.924 35 M CB 2.572 34.596 32.600 -0.961 0.000 1.710 35 M HN 0.900 nan 8.290 nan 0.000 0.451 36 A N 2.733 125.521 122.820 -0.054 0.000 2.374 36 A HA 0.874 5.194 4.320 0.000 0.000 0.317 36 A C -0.984 176.604 177.584 0.007 0.000 1.094 36 A CA -0.711 51.221 52.037 -0.175 0.000 0.765 36 A CB 1.147 19.514 19.000 -1.054 0.000 1.268 36 A HN 0.865 nan 8.150 nan 0.000 0.438 37 I N 2.618 123.253 120.570 0.108 0.000 2.331 37 I HA 0.245 4.415 4.170 0.000 0.000 0.292 37 I C -0.344 175.663 176.117 -0.182 0.000 0.998 37 I CA -0.346 60.965 61.300 0.018 0.000 1.267 37 I CB 1.409 39.478 38.000 0.115 0.000 1.386 37 I HN 0.496 nan 8.210 nan 0.000 0.476 38 M N 7.545 126.990 119.600 -0.257 0.000 2.144 38 M HA 0.430 4.910 4.480 0.000 0.000 0.356 38 M C -0.291 175.848 176.300 -0.267 0.000 1.217 38 M CA -0.517 54.628 55.300 -0.259 0.000 1.087 38 M CB 0.946 33.416 32.600 -0.216 0.000 1.609 38 M HN 0.424 nan 8.290 nan 0.000 0.467 39 V N 1.819 121.559 119.914 -0.289 0.000 3.160 39 V HA 0.710 4.830 4.120 0.000 0.000 0.310 39 V C -0.871 175.072 176.094 -0.251 0.000 1.181 39 V CA -1.072 61.051 62.300 -0.295 0.000 1.047 39 V CB 1.982 33.548 31.823 -0.427 0.000 1.068 39 V HN 0.812 nan 8.190 nan 0.000 0.441 40 Q N 1.523 121.188 119.800 -0.226 0.000 2.293 40 Q HA 0.572 4.912 4.340 0.000 0.000 0.251 40 Q C -0.058 175.784 176.000 -0.265 0.000 0.930 40 Q CA 0.482 56.146 55.803 -0.230 0.000 0.893 40 Q CB 1.507 30.136 28.738 -0.182 0.000 1.215 40 Q HN 1.196 nan 8.270 nan 0.000 0.425 41 S N 3.232 118.694 115.700 -0.396 0.000 2.586 41 S HA 0.487 4.957 4.470 0.000 0.000 0.274 41 S C -1.867 172.554 174.600 -0.298 0.000 1.281 41 S CA -1.500 56.448 58.200 -0.420 0.000 1.035 41 S CB 0.598 63.258 63.200 -0.900 0.000 0.962 41 S HN 0.769 nan 8.310 nan 0.000 0.512 42 P HA 0.207 nan 4.420 nan 0.000 0.257 42 P C 0.965 178.239 177.300 -0.043 0.000 1.241 42 P CA 0.424 63.471 63.100 -0.088 0.000 0.816 42 P CB 0.114 31.790 31.700 -0.040 0.000 1.150 43 M N -0.857 118.731 119.600 -0.019 0.000 2.248 43 M HA 0.122 4.602 4.480 0.000 0.000 0.265 43 M C 0.687 177.115 176.300 0.213 0.000 1.079 43 M CA 1.405 56.784 55.300 0.131 0.000 1.150 43 M CB -0.120 32.644 32.600 0.273 0.000 1.366 43 M HN -0.065 nan 8.290 nan 0.000 0.433 44 F N -3.198 116.753 119.950 0.002 0.000 2.923 44 F HA 0.522 5.049 4.527 0.000 0.000 0.323 44 F C -1.303 174.494 175.800 -0.006 0.000 1.189 44 F CA -1.996 56.004 58.000 -0.001 0.000 0.930 44 F CB 0.497 39.499 39.000 0.002 0.000 1.414 44 F HN -0.335 nan 8.300 nan 0.000 0.496 45 D N 0.535 120.993 120.400 0.098 0.000 2.456 45 D HA 0.559 5.199 4.640 0.000 0.000 0.219 45 D C -0.133 176.182 176.300 0.025 0.000 1.126 45 D CA 0.451 54.430 54.000 -0.036 0.000 0.890 45 D CB 0.497 41.314 40.800 0.029 0.000 1.025 45 D HN 1.106 nan 8.370 nan 0.000 0.511 46 G N 2.215 110.872 108.800 -0.239 0.000 2.355 46 G HA2 0.164 4.124 3.960 0.000 0.000 0.296 46 G HA3 0.164 4.124 3.960 0.000 0.000 0.296 46 G C -1.007 173.776 174.900 -0.195 0.000 1.507 46 G CA -0.995 44.080 45.100 -0.041 0.000 0.823 46 G HN 0.257 nan 8.290 nan 0.000 0.569 47 K N -0.666 119.701 120.400 -0.054 0.000 2.202 47 K HA 0.640 4.960 4.320 0.000 0.000 0.264 47 K C -0.647 175.938 176.600 -0.026 0.000 1.010 47 K CA -0.411 55.823 56.287 -0.087 0.000 0.940 47 K CB 1.764 34.223 32.500 -0.068 0.000 0.983 47 K HN 0.283 nan 8.250 nan 0.000 0.475 48 V N 3.468 123.333 119.914 -0.082 0.000 2.817 48 V HA 0.226 4.346 4.120 0.000 0.000 0.303 48 V C -2.563 173.458 176.094 -0.120 0.000 1.151 48 V CA -1.837 60.451 62.300 -0.020 0.000 0.929 48 V CB 2.300 34.135 31.823 0.020 0.000 1.030 48 V HN 0.674 nan 8.190 nan 0.000 0.427 49 P HA 0.346 nan 4.420 nan 0.000 0.279 49 P C -0.916 176.214 177.300 -0.282 0.000 1.239 49 P CA -0.093 62.729 63.100 -0.463 0.000 0.789 49 P CB 0.331 31.424 31.700 -1.011 0.000 0.933 50 H N 1.730 120.567 119.070 -0.389 0.000 2.623 50 H HA 0.176 4.732 4.556 -0.000 0.000 0.299 50 H C -0.471 174.732 175.328 -0.209 0.000 1.052 50 H CA -0.526 55.382 56.048 -0.232 0.000 1.231 50 H CB 0.477 30.207 29.762 -0.053 0.000 1.389 50 H HN 0.453 nan 8.280 nan 0.000 0.469 51 W N 3.243 124.556 121.300 0.022 0.000 2.261 51 W HA 0.260 4.920 4.660 -0.000 0.000 0.323 51 W C -0.496 175.925 176.519 -0.164 0.000 1.243 51 W CA -0.398 56.957 57.345 0.017 0.000 1.210 51 W CB 0.654 30.091 29.460 -0.039 0.000 1.149 51 W HN 0.506 nan 8.180 nan 0.000 0.562 52 Y N -0.117 120.379 120.300 0.326 0.000 2.545 52 Y HA 0.268 4.818 4.550 0.000 0.000 0.348 52 Y C 0.170 176.154 175.900 0.141 0.000 1.002 52 Y CA -1.488 56.728 58.100 0.193 0.000 1.039 52 Y CB 1.263 39.890 38.460 0.277 0.000 1.271 52 Y HN 0.314 nan 8.280 nan 0.000 0.467 53 H N 1.147 120.421 119.070 0.339 0.000 2.948 53 H HA -0.077 4.479 4.556 0.000 0.000 0.351 53 H C 0.606 176.149 175.328 0.358 0.000 1.079 53 H CA 0.534 56.757 56.048 0.291 0.000 1.407 53 H CB 0.559 30.459 29.762 0.231 0.000 1.373 53 H HN 0.749 nan 8.280 nan 0.000 0.605 54 F N 1.795 121.943 119.950 0.331 0.000 2.063 54 F HA -0.336 4.191 4.527 -0.000 0.000 0.298 54 F C 2.466 178.522 175.800 0.427 0.000 1.109 54 F CA 2.083 60.269 58.000 0.310 0.000 1.212 54 F CB -0.492 38.659 39.000 0.251 0.000 0.973 54 F HN 0.632 nan 8.300 nan 0.000 0.480 55 S N -0.716 115.261 115.700 0.462 0.000 2.368 55 S HA -0.246 4.224 4.470 0.000 0.000 0.225 55 S C 2.242 176.999 174.600 0.261 0.000 1.030 55 S CA 1.272 59.671 58.200 0.332 0.000 0.999 55 S CB -1.625 61.747 63.200 0.286 0.000 0.844 55 S HN 0.520 nan 8.310 nan 0.000 0.459 56 C N 1.117 120.601 119.300 0.307 0.000 2.401 56 C HA -0.037 4.423 4.460 0.000 0.000 0.276 56 C C 2.350 177.452 174.990 0.186 0.000 1.233 56 C CA 0.991 60.188 59.018 0.298 0.000 1.753 56 C CB -1.871 26.134 27.740 0.443 0.000 2.029 56 C HN 0.684 nan 8.230 nan 0.000 0.478 57 F N -0.000 119.916 119.950 -0.056 0.000 2.126 57 F HA -0.171 4.356 4.527 0.000 0.000 0.299 57 F C 1.968 177.456 175.800 -0.519 0.000 1.096 57 F CA 1.769 59.465 58.000 -0.508 0.000 1.255 57 F CB -0.361 38.222 39.000 -0.695 0.000 0.997 57 F HN 0.327 nan 8.300 nan 0.000 0.479 58 W N 0.801 122.056 121.300 -0.076 0.000 2.523 58 W HA 0.035 4.695 4.660 0.000 0.000 0.278 58 W C 2.290 178.727 176.519 -0.137 0.000 1.236 58 W CA 0.555 57.827 57.345 -0.122 0.000 1.306 58 W CB -0.286 29.104 29.460 -0.116 0.000 1.101 58 W HN -0.181 nan 8.180 nan 0.000 0.577 59 K N 0.429 120.875 120.400 0.076 0.000 2.103 59 K HA -0.185 4.135 4.320 0.000 0.000 0.207 59 K C 1.788 178.338 176.600 -0.082 0.000 1.048 59 K CA 1.953 58.254 56.287 0.022 0.000 0.930 59 K CB -0.800 31.731 32.500 0.052 0.000 0.716 59 K HN 0.208 nan 8.250 nan 0.000 0.444 60 V N -1.640 118.154 119.914 -0.200 0.000 3.241 60 V HA 0.109 4.229 4.120 0.000 0.000 0.269 60 V C 0.698 176.529 176.094 -0.438 0.000 1.151 60 V CA 0.631 62.756 62.300 -0.291 0.000 1.158 60 V CB -1.196 30.422 31.823 -0.340 0.000 0.764 60 V HN 0.386 nan 8.190 nan 0.000 0.508 61 G N 0.436 108.976 108.800 -0.433 0.000 2.780 61 G HA2 -0.103 3.857 3.960 0.000 0.000 0.364 61 G HA3 -0.103 3.857 3.960 0.000 0.000 0.364 61 G C -0.567 173.995 174.900 -0.564 0.000 1.045 61 G CA -0.161 44.724 45.100 -0.360 0.000 1.202 61 G HN 0.773 nan 8.290 nan 0.000 0.534 62 H N 0.394 119.378 119.070 -0.143 0.000 2.637 62 H HA 0.637 5.193 4.556 0.000 0.000 0.363 62 H C -0.481 174.857 175.328 0.017 0.000 1.131 62 H CA -0.432 55.529 56.048 -0.145 0.000 1.183 62 H CB 2.346 31.860 29.762 -0.412 0.000 1.637 62 H HN 0.301 nan 8.280 nan 0.000 0.531 63 S N 3.580 119.351 115.700 0.118 0.000 2.577 63 S HA 0.384 4.854 4.470 0.000 0.000 0.294 63 S C 0.340 174.974 174.600 0.056 0.000 1.161 63 S CA -0.567 57.678 58.200 0.076 0.000 1.143 63 S CB -0.213 63.004 63.200 0.028 0.000 0.991 63 S HN 0.358 nan 8.310 nan 0.000 0.475 64 I N 3.273 123.881 120.570 0.062 0.000 2.405 64 I HA 0.358 4.528 4.170 0.000 0.000 0.280 64 I C 1.192 177.270 176.117 -0.066 0.000 1.027 64 I CA -0.562 60.735 61.300 -0.005 0.000 1.161 64 I CB 1.256 39.229 38.000 -0.045 0.000 1.300 64 I HN 0.423 nan 8.210 nan 0.000 0.463 65 R N 2.517 122.911 120.500 -0.177 0.000 2.066 65 R HA -0.004 4.336 4.340 0.000 0.000 0.232 65 R C 0.190 176.210 176.300 -0.467 0.000 1.131 65 R CA 1.127 56.984 56.100 -0.405 0.000 0.955 65 R CB 0.106 30.003 30.300 -0.672 0.000 0.851 65 R HN 0.528 nan 8.270 nan 0.000 0.432 66 H N -0.676 118.370 119.070 -0.041 0.000 2.645 66 H HA 0.211 4.767 4.556 0.000 0.000 0.257 66 H C -2.078 173.159 175.328 -0.151 0.000 1.269 66 H CA -2.618 53.375 56.048 -0.090 0.000 1.409 66 H CB 1.300 31.021 29.762 -0.067 0.000 1.434 66 H HN 0.019 nan 8.280 nan 0.000 0.505 67 P HA -0.201 nan 4.420 nan 0.000 0.213 67 P C 1.170 178.147 177.300 -0.539 0.000 1.170 67 P CA 1.714 64.646 63.100 -0.280 0.000 0.902 67 P CB 0.302 31.798 31.700 -0.339 0.000 0.789 68 D N -1.034 118.810 120.400 -0.926 0.000 2.220 68 D HA -0.176 4.464 4.640 0.000 0.000 0.198 68 D C 1.716 177.855 176.300 -0.267 0.000 1.001 68 D CA 1.073 54.528 54.000 -0.908 0.000 0.875 68 D CB -1.016 39.487 40.800 -0.496 0.000 0.921 68 D HN 0.126 nan 8.370 nan 0.000 0.454 69 V N -0.671 119.157 119.914 -0.144 0.000 3.212 69 V HA 0.031 4.151 4.120 0.000 0.000 0.244 69 V C 1.639 177.746 176.094 0.022 0.000 1.151 69 V CA 0.683 62.966 62.300 -0.028 0.000 1.119 69 V CB 0.149 31.963 31.823 -0.015 0.000 0.838 69 V HN 0.102 nan 8.190 nan 0.000 0.470 70 E N 0.098 120.320 120.200 0.036 0.000 2.230 70 E HA 0.075 4.425 4.350 0.000 0.000 0.192 70 E C 0.393 177.090 176.600 0.162 0.000 0.987 70 E CA 0.474 56.942 56.400 0.114 0.000 0.841 70 E CB 0.471 30.263 29.700 0.153 0.000 0.783 70 E HN 0.457 nan 8.360 nan 0.000 0.481 71 V N 3.053 123.031 119.914 0.106 0.000 2.318 71 V HA 0.065 4.185 4.120 0.000 0.000 0.271 71 V C -0.245 175.937 176.094 0.147 0.000 1.030 71 V CA -0.808 61.579 62.300 0.145 0.000 0.844 71 V CB 0.882 32.777 31.823 0.121 0.000 1.015 71 V HN 0.049 nan 8.190 nan 0.000 0.460 72 D N 4.134 124.605 120.400 0.118 0.000 2.488 72 D HA 0.318 4.958 4.640 0.000 0.000 0.238 72 D C 1.280 177.656 176.300 0.127 0.000 1.138 72 D CA 1.892 55.956 54.000 0.106 0.000 0.873 72 D CB 0.993 41.834 40.800 0.068 0.000 1.183 72 D HN 0.924 nan 8.370 nan 0.000 0.458 73 G N 3.102 111.979 108.800 0.129 0.000 2.176 73 G HA2 -0.370 3.590 3.960 0.000 0.000 0.253 73 G HA3 -0.370 3.590 3.960 0.000 0.000 0.253 73 G C 0.850 175.815 174.900 0.108 0.000 0.979 73 G CA 0.369 45.533 45.100 0.107 0.000 0.641 73 G HN 0.550 nan 8.290 nan 0.000 0.530 74 F N 2.802 122.765 119.950 0.022 0.000 2.134 74 F HA -0.099 4.428 4.527 0.000 0.000 0.299 74 F C 2.696 178.506 175.800 0.017 0.000 1.097 74 F CA 2.687 60.694 58.000 0.011 0.000 1.264 74 F CB -0.222 38.792 39.000 0.023 0.000 1.001 74 F HN 0.334 nan 8.300 nan 0.000 0.479 75 S N -0.284 115.511 115.700 0.158 0.000 2.382 75 S HA -0.212 4.258 4.470 0.000 0.000 0.228 75 S C 1.431 176.024 174.600 -0.011 0.000 1.027 75 S CA 1.364 59.609 58.200 0.075 0.000 0.991 75 S CB -0.651 62.635 63.200 0.145 0.000 0.823 75 S HN 0.433 nan 8.310 nan 0.000 0.469 76 E N 1.105 121.310 120.200 0.008 0.000 2.512 76 E HA 0.274 4.624 4.350 0.000 0.000 0.195 76 E C 0.077 176.695 176.600 0.030 0.000 1.083 76 E CA -0.015 56.403 56.400 0.030 0.000 0.873 76 E CB -0.334 29.400 29.700 0.057 0.000 0.897 76 E HN 0.565 nan 8.360 nan 0.000 0.514 77 L N 0.814 121.986 121.223 -0.084 0.000 2.399 77 L HA 0.326 4.666 4.340 0.000 0.000 0.266 77 L C 0.760 177.648 176.870 0.030 0.000 1.114 77 L CA -0.759 54.045 54.840 -0.060 0.000 0.804 77 L CB 0.829 42.699 42.059 -0.316 0.000 1.146 77 L HN -0.056 nan 8.230 nan 0.000 0.451 78 R N 0.266 120.874 120.500 0.179 0.000 2.698 78 R HA -0.149 4.191 4.340 0.000 0.000 0.266 78 R C 0.605 176.954 176.300 0.081 0.000 1.026 78 R CA 0.301 56.481 56.100 0.133 0.000 1.102 78 R CB 0.456 30.838 30.300 0.135 0.000 0.978 78 R HN 0.642 nan 8.270 nan 0.000 0.436 79 W N 3.978 125.254 121.300 -0.039 0.000 2.317 79 W HA -0.269 4.391 4.660 -0.000 0.000 0.318 79 W C 1.724 178.214 176.519 -0.049 0.000 1.227 79 W CA 2.164 59.478 57.345 -0.051 0.000 1.269 79 W CB -0.119 29.326 29.460 -0.024 0.000 1.155 79 W HN 0.759 nan 8.180 nan 0.000 0.484 80 D N -0.816 119.700 120.400 0.194 0.000 2.263 80 D HA -0.218 4.422 4.640 0.000 0.000 0.208 80 D C 1.265 177.443 176.300 -0.204 0.000 0.971 80 D CA 1.600 55.579 54.000 -0.035 0.000 0.867 80 D CB -0.870 40.045 40.800 0.192 0.000 0.929 80 D HN 0.218 nan 8.370 nan 0.000 0.492 81 D N 0.755 121.057 120.400 -0.164 0.000 2.183 81 D HA -0.070 4.570 4.640 0.000 0.000 0.205 81 D C 2.183 178.312 176.300 -0.287 0.000 0.962 81 D CA 0.500 54.381 54.000 -0.198 0.000 0.849 81 D CB -0.172 40.559 40.800 -0.115 0.000 0.978 81 D HN 0.360 nan 8.370 nan 0.000 0.488 82 Q N 0.172 119.715 119.800 -0.428 0.000 2.248 82 Q HA -0.175 4.165 4.340 0.000 0.000 0.208 82 Q C 1.932 177.770 176.000 -0.269 0.000 0.984 82 Q CA 0.967 56.419 55.803 -0.584 0.000 0.875 82 Q CB 0.112 28.385 28.738 -0.775 0.000 0.910 82 Q HN 0.252 nan 8.270 nan 0.000 0.433 83 Q N 0.459 119.986 119.800 -0.454 0.000 2.123 83 Q HA -0.057 4.283 4.340 0.000 0.000 0.196 83 Q C 1.766 177.662 176.000 -0.173 0.000 0.958 83 Q CA 0.929 56.508 55.803 -0.373 0.000 0.841 83 Q CB -0.206 28.161 28.738 -0.618 0.000 0.915 83 Q HN 0.262 nan 8.270 nan 0.000 0.455 84 K N 0.481 120.777 120.400 -0.173 0.000 2.113 84 K HA -0.125 4.195 4.320 0.000 0.000 0.208 84 K C 1.981 178.597 176.600 0.027 0.000 1.047 84 K CA 1.133 57.356 56.287 -0.106 0.000 0.928 84 K CB 0.141 32.517 32.500 -0.207 0.000 0.716 84 K HN -0.013 nan 8.250 nan 0.000 0.446 85 V N 1.196 121.167 119.914 0.094 0.000 2.307 85 V HA -0.223 3.897 4.120 0.000 0.000 0.245 85 V C 2.184 178.353 176.094 0.125 0.000 1.045 85 V CA 1.726 64.198 62.300 0.286 0.000 1.024 85 V CB -0.338 31.745 31.823 0.434 0.000 0.651 85 V HN 0.331 nan 8.190 nan 0.000 0.449 86 K N -0.070 120.394 120.400 0.107 0.000 2.009 86 K HA -0.240 4.080 4.320 0.000 0.000 0.210 86 K C 2.298 178.852 176.600 -0.076 0.000 1.049 86 K CA 1.709 58.000 56.287 0.006 0.000 0.929 86 K CB -0.248 32.263 32.500 0.019 0.000 0.714 86 K HN 0.188 nan 8.250 nan 0.000 0.440 87 K N 0.171 120.525 120.400 -0.076 0.000 2.113 87 K HA -0.121 4.199 4.320 0.000 0.000 0.208 87 K C 2.058 178.556 176.600 -0.171 0.000 1.047 87 K CA 1.866 58.094 56.287 -0.097 0.000 0.928 87 K CB -0.475 31.981 32.500 -0.074 0.000 0.716 87 K HN 0.155 nan 8.250 nan 0.000 0.446 88 T N -0.000 114.405 114.554 -0.248 0.000 2.812 88 T HA -0.031 4.319 4.350 0.000 0.000 0.264 88 T C 1.864 176.094 174.700 -0.783 0.000 1.042 88 T CA 1.138 62.926 62.100 -0.519 0.000 1.140 88 T CB -0.319 68.136 68.868 -0.687 0.000 0.870 88 T HN 0.301 nan 8.240 nan 0.000 0.445 89 A N 1.830 124.210 122.820 -0.733 0.000 1.865 89 A HA -0.137 4.183 4.320 0.000 0.000 0.217 89 A C 2.237 179.668 177.584 -0.255 0.000 1.191 89 A CA 1.610 53.331 52.037 -0.528 0.000 0.623 89 A CB -0.602 18.309 19.000 -0.148 0.000 0.826 89 A HN 0.331 nan 8.150 nan 0.000 0.444 90 E N 0.437 120.524 120.200 -0.189 0.000 2.160 90 E HA 0.072 4.422 4.350 0.000 0.000 0.195 90 E C 1.382 177.912 176.600 -0.116 0.000 0.991 90 E CA 0.713 57.041 56.400 -0.120 0.000 0.810 90 E CB -0.788 28.860 29.700 -0.087 0.000 0.742 90 E HN 0.645 nan 8.360 nan 0.000 0.466 91 A N 0.000 122.727 122.820 -0.156 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.962 52.037 -0.124 0.000 0.836 91 A CB 0.000 18.909 19.000 -0.151 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486