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 2dww_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSSKISEQLK CCSGILKEXF AKKHAAYAWP FYKPVDVEAL GLHDYCDIIK DATA SEQUENCE HPXDXSTIKS KLESREYRDA QEFGADVRLX FSNCYKYNPP DHEVVAXARK DATA SEQUENCE LQDVFEXRFA KXPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 0.001 0.000 1.064 2 S N -1.457 114.244 115.700 0.003 0.000 2.391 2 S HA 0.084 4.554 4.470 0.000 0.000 0.275 2 S C 1.707 176.310 174.600 0.005 0.000 1.032 2 S CA 1.424 59.628 58.200 0.006 0.000 1.421 2 S CB 0.142 63.347 63.200 0.009 0.000 1.176 2 S HN 0.974 nan 8.310 nan 0.000 0.615 3 S N 1.294 116.995 115.700 0.001 0.000 2.423 3 S HA 0.053 4.523 4.470 0.000 0.000 0.231 3 S C 1.924 176.522 174.600 -0.005 0.000 1.014 3 S CA 0.968 59.168 58.200 -0.001 0.000 0.965 3 S CB -0.254 62.944 63.200 -0.002 0.000 0.785 3 S HN 0.330 nan 8.310 nan 0.000 0.495 4 K N 0.997 121.393 120.400 -0.007 0.000 2.103 4 K HA 0.121 4.441 4.320 0.000 0.000 0.204 4 K C 1.969 178.562 176.600 -0.012 0.000 1.052 4 K CA 1.065 57.344 56.287 -0.013 0.000 0.945 4 K CB -0.576 31.914 32.500 -0.016 0.000 0.722 4 K HN 0.501 nan 8.250 nan 0.000 0.443 5 I N 0.721 121.290 120.570 -0.002 0.000 2.163 5 I HA -0.332 3.838 4.170 0.000 0.000 0.243 5 I C 2.548 178.669 176.117 0.006 0.000 1.085 5 I CA 1.479 62.784 61.300 0.007 0.000 1.347 5 I CB -0.369 37.643 38.000 0.021 0.000 1.044 5 I HN 0.152 nan 8.210 nan 0.000 0.408 6 S N 0.328 116.031 115.700 0.005 0.000 2.382 6 S HA -0.267 4.203 4.470 0.000 0.000 0.228 6 S C 2.018 176.614 174.600 -0.007 0.000 1.027 6 S CA 1.991 60.193 58.200 0.004 0.000 0.991 6 S CB -0.216 62.986 63.200 0.004 0.000 0.823 6 S HN 0.450 nan 8.310 nan 0.000 0.469 7 E N 0.908 121.100 120.200 -0.014 0.000 2.152 7 E HA -0.029 4.321 4.350 0.000 0.000 0.192 7 E C 2.239 178.818 176.600 -0.035 0.000 0.983 7 E CA 1.260 57.648 56.400 -0.022 0.000 0.818 7 E CB -0.430 29.257 29.700 -0.022 0.000 0.758 7 E HN 0.667 nan 8.360 nan 0.000 0.467 8 Q N -0.163 119.613 119.800 -0.039 0.000 2.079 8 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 8 Q C 2.365 178.324 176.000 -0.068 0.000 0.974 8 Q CA 1.273 57.041 55.803 -0.057 0.000 0.840 8 Q CB -0.106 28.598 28.738 -0.056 0.000 0.898 8 Q HN 0.344 nan 8.270 nan 0.000 0.430 9 L N 0.747 121.942 121.223 -0.047 0.000 2.131 9 L HA -0.216 4.124 4.340 0.000 0.000 0.210 9 L C 2.531 179.346 176.870 -0.092 0.000 1.092 9 L CA 1.152 55.951 54.840 -0.069 0.000 0.759 9 L CB -0.323 41.737 42.059 0.001 0.000 0.903 9 L HN 0.166 nan 8.230 nan 0.000 0.435 10 K N -0.487 119.880 120.400 -0.055 0.000 2.057 10 K HA -0.196 4.125 4.320 0.000 0.000 0.207 10 K C 2.249 178.813 176.600 -0.060 0.000 1.049 10 K CA 1.719 57.979 56.287 -0.045 0.000 0.931 10 K CB -0.170 32.315 32.500 -0.025 0.000 0.714 10 K HN 0.331 nan 8.250 nan 0.000 0.440 11 C N 0.223 119.482 119.300 -0.068 0.000 2.425 11 C HA -0.141 4.319 4.460 0.000 0.000 0.277 11 C C 2.837 177.768 174.990 -0.099 0.000 1.280 11 C CA 0.511 59.493 59.018 -0.059 0.000 1.744 11 C CB -0.962 26.746 27.740 -0.054 0.000 1.989 11 C HN 0.667 nan 8.230 nan 0.000 0.491 12 C N -0.217 118.939 119.300 -0.240 0.000 2.429 12 C HA -0.119 4.341 4.460 0.000 0.000 0.277 12 C C 3.159 177.876 174.990 -0.455 0.000 1.262 12 C CA 1.792 60.430 59.018 -0.634 0.000 1.733 12 C CB -1.507 25.463 27.740 -1.282 0.000 2.010 12 C HN 0.745 nan 8.230 nan 0.000 0.483 13 S N 0.746 116.307 115.700 -0.233 0.000 2.370 13 S HA -0.095 4.375 4.470 0.000 0.000 0.226 13 S C 1.993 176.614 174.600 0.035 0.000 1.033 13 S CA 2.064 60.237 58.200 -0.046 0.000 1.011 13 S CB -0.595 62.597 63.200 -0.013 0.000 0.852 13 S HN 0.648 nan 8.310 nan 0.000 0.457 14 G N 1.238 110.048 108.800 0.018 0.000 2.422 14 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 14 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 14 G C 1.425 176.393 174.900 0.114 0.000 1.146 14 G CA 0.931 46.068 45.100 0.062 0.000 0.769 14 G HN 0.581 nan 8.290 nan 0.000 0.547 15 I N -0.130 120.514 120.570 0.123 0.000 2.179 15 I HA -0.113 4.057 4.170 0.000 0.000 0.242 15 I C 2.575 178.859 176.117 0.279 0.000 1.088 15 I CA 0.573 62.004 61.300 0.219 0.000 1.357 15 I CB -0.193 37.992 38.000 0.307 0.000 1.051 15 I HN 0.150 nan 8.210 nan 0.000 0.409 16 L N 1.117 122.530 121.223 0.318 0.000 2.083 16 L HA -0.231 4.109 4.340 0.000 0.000 0.209 16 L C 2.499 179.579 176.870 0.350 0.000 1.083 16 L CA 1.846 56.892 54.840 0.343 0.000 0.752 16 L CB -0.618 41.697 42.059 0.427 0.000 0.899 16 L HN 0.106 nan 8.230 nan 0.000 0.433 17 K N -0.103 120.474 120.400 0.295 0.000 2.063 17 K HA -0.214 4.106 4.320 0.000 0.000 0.208 17 K C 1.142 177.906 176.600 0.274 0.000 1.048 17 K CA 1.140 57.592 56.287 0.275 0.000 0.928 17 K CB -0.153 32.444 32.500 0.161 0.000 0.713 17 K HN 0.526 nan 8.250 nan 0.000 0.442 21 A N 0.696 123.703 122.820 0.312 0.000 2.322 21 A HA 0.415 4.735 4.320 0.000 0.000 0.269 21 A C 1.375 179.045 177.584 0.143 0.000 1.094 21 A CA -0.055 52.099 52.037 0.196 0.000 0.807 21 A CB 0.843 19.938 19.000 0.158 0.000 1.047 21 A HN 0.179 nan 8.150 nan 0.000 0.487 22 K N 1.326 121.779 120.400 0.088 0.000 2.127 22 K HA -0.237 4.083 4.320 0.000 0.000 0.208 22 K C 1.763 178.352 176.600 -0.017 0.000 1.047 22 K CA 2.566 58.886 56.287 0.056 0.000 0.927 22 K CB -0.305 32.217 32.500 0.037 0.000 0.716 22 K HN 0.737 nan 8.250 nan 0.000 0.450 23 K N -0.791 119.546 120.400 -0.105 0.000 2.127 23 K HA -0.211 4.109 4.320 0.000 0.000 0.208 23 K C 1.002 177.364 176.600 -0.396 0.000 1.047 23 K CA 1.842 57.961 56.287 -0.280 0.000 0.927 23 K CB -0.151 32.085 32.500 -0.439 0.000 0.716 23 K HN 0.444 nan 8.250 nan 0.000 0.450 24 H N -1.590 117.444 119.070 -0.060 0.000 2.755 24 H HA 0.244 4.800 4.556 0.000 0.000 0.273 24 H C 1.443 176.467 175.328 -0.506 0.000 1.055 24 H CA 0.502 56.306 56.048 -0.406 0.000 1.191 24 H CB 0.693 30.339 29.762 -0.193 0.000 1.536 24 H HN 0.288 nan 8.280 nan 0.000 0.529 25 A N 1.297 124.089 122.820 -0.047 0.000 2.024 25 A HA -0.108 4.212 4.320 0.000 0.000 0.220 25 A C 2.545 180.194 177.584 0.109 0.000 1.164 25 A CA 1.437 53.543 52.037 0.115 0.000 0.643 25 A CB -0.438 18.683 19.000 0.201 0.000 0.806 25 A HN 0.389 nan 8.150 nan 0.000 0.451 26 A N -0.966 121.859 122.820 0.009 0.000 2.015 26 A HA 0.048 4.368 4.320 0.000 0.000 0.219 26 A C 1.842 179.621 177.584 0.325 0.000 1.163 26 A CA 1.507 53.668 52.037 0.207 0.000 0.646 26 A CB -0.580 18.554 19.000 0.224 0.000 0.806 26 A HN 1.029 nan 8.150 nan 0.000 0.448 27 Y N -4.776 115.652 120.300 0.213 0.000 2.432 27 Y HA 0.678 5.228 4.550 0.000 0.000 0.252 27 Y C 1.931 177.841 175.900 0.017 0.000 1.097 27 Y CA -0.053 58.094 58.100 0.079 0.000 1.250 27 Y CB -0.301 38.227 38.460 0.113 0.000 1.245 27 Y HN 0.093 nan 8.280 nan 0.000 0.522 28 A N 2.308 125.076 122.820 -0.086 0.000 2.072 28 A HA -0.011 4.309 4.320 0.000 0.000 0.216 28 A C 1.788 179.127 177.584 -0.408 0.000 1.156 28 A CA 0.750 52.794 52.037 0.013 0.000 0.701 28 A CB -1.249 17.816 19.000 0.109 0.000 0.816 28 A HN 0.793 nan 8.150 nan 0.000 0.458 29 W N 0.618 121.529 121.300 -0.649 0.000 2.350 29 W HA -0.081 4.579 4.660 -0.000 0.000 0.289 29 W C -1.620 174.464 176.519 -0.727 0.000 1.215 29 W CA 1.347 58.026 57.345 -1.110 0.000 1.236 29 W CB -2.201 26.916 29.460 -0.572 0.000 1.130 29 W HN 0.265 nan 8.180 nan 0.000 0.541 30 P HA -0.124 nan 4.420 nan 0.000 0.225 30 P C 0.842 177.497 177.300 -1.074 0.000 1.148 30 P CA 1.532 63.834 63.100 -1.330 0.000 0.779 30 P CB -0.565 30.027 31.700 -1.846 0.000 0.780 31 F N -4.494 115.256 119.950 -0.334 0.000 2.704 31 F HA 0.159 4.686 4.527 0.000 0.000 0.304 31 F C 1.782 177.550 175.800 -0.055 0.000 1.094 31 F CA -0.119 57.754 58.000 -0.213 0.000 1.275 31 F CB -0.758 38.095 39.000 -0.245 0.000 1.073 31 F HN -0.161 nan 8.300 nan 0.000 0.586 32 Y N 1.065 121.376 120.300 0.019 0.000 2.224 32 Y HA -0.048 4.502 4.550 0.000 0.000 0.289 32 Y C 1.087 177.074 175.900 0.145 0.000 1.146 32 Y CA 0.501 58.661 58.100 0.101 0.000 1.182 32 Y CB -0.650 37.958 38.460 0.248 0.000 0.983 32 Y HN -0.044 nan 8.280 nan 0.000 0.524 33 K N -1.175 119.368 120.400 0.238 0.000 2.444 33 K HA 0.367 4.687 4.320 0.000 0.000 0.252 33 K C -2.794 173.832 176.600 0.043 0.000 0.993 33 K CA -2.172 54.202 56.287 0.146 0.000 0.847 33 K CB 1.670 34.255 32.500 0.141 0.000 1.340 33 K HN -0.322 nan 8.250 nan 0.000 0.446 34 P HA -0.032 nan 4.420 nan 0.000 0.266 34 P C -0.566 176.669 177.300 -0.108 0.000 1.195 34 P CA -0.283 62.793 63.100 -0.040 0.000 0.768 34 P CB 0.367 32.051 31.700 -0.026 0.000 0.838 35 V N 3.024 122.812 119.914 -0.209 0.000 2.617 35 V HA -0.086 4.034 4.120 0.000 0.000 0.304 35 V C 0.896 176.809 176.094 -0.302 0.000 1.040 35 V CA 0.651 62.728 62.300 -0.372 0.000 1.149 35 V CB -0.084 31.256 31.823 -0.804 0.000 0.914 35 V HN 0.565 nan 8.190 nan 0.000 0.487 36 D N 4.324 124.584 120.400 -0.234 0.000 2.422 36 D HA 0.130 4.770 4.640 0.000 0.000 0.227 36 D C 0.858 177.057 176.300 -0.168 0.000 1.190 36 D CA -0.300 53.612 54.000 -0.147 0.000 0.905 36 D CB 1.257 42.007 40.800 -0.083 0.000 1.034 36 D HN 0.376 nan 8.370 nan 0.000 0.507 37 V N 1.410 121.232 119.914 -0.153 0.000 3.573 37 V HA 0.085 4.205 4.120 0.000 0.000 0.270 37 V C 1.200 177.272 176.094 -0.037 0.000 1.221 37 V CA 0.583 62.811 62.300 -0.120 0.000 1.163 37 V CB -0.214 31.568 31.823 -0.067 0.000 0.847 37 V HN 0.245 nan 8.190 nan 0.000 0.468 38 E N 1.568 121.750 120.200 -0.031 0.000 2.442 38 E HA 0.352 4.702 4.350 0.000 0.000 0.195 38 E C 1.210 177.817 176.600 0.011 0.000 1.030 38 E CA 0.730 57.130 56.400 -0.000 0.000 0.869 38 E CB 0.204 29.902 29.700 -0.003 0.000 0.857 38 E HN 0.765 nan 8.360 nan 0.000 0.505 39 A N 1.247 124.066 122.820 -0.002 0.000 2.351 39 A HA 0.258 4.578 4.320 0.000 0.000 0.257 39 A C 0.098 177.713 177.584 0.052 0.000 1.087 39 A CA -0.551 51.495 52.037 0.015 0.000 0.798 39 A CB 0.240 19.238 19.000 -0.003 0.000 1.033 39 A HN 0.201 nan 8.150 nan 0.000 0.488 40 L N 1.879 123.139 121.223 0.061 0.000 2.559 40 L HA 0.426 4.766 4.340 0.000 0.000 0.274 40 L C 1.293 178.240 176.870 0.128 0.000 1.205 40 L CA 2.188 57.084 54.840 0.093 0.000 0.907 40 L CB 0.108 42.209 42.059 0.069 0.000 1.153 40 L HN 1.541 nan 8.230 nan 0.000 0.490 41 G N 3.660 112.588 108.800 0.214 0.000 2.213 41 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 41 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 41 G C 0.530 175.530 174.900 0.168 0.000 0.991 41 G CA 0.254 45.491 45.100 0.229 0.000 0.629 41 G HN 0.580 nan 8.290 nan 0.000 0.517 42 L N 1.641 122.939 121.223 0.124 0.000 2.818 42 L HA 0.290 4.630 4.340 0.000 0.000 0.243 42 L C 1.950 178.820 176.870 -0.000 0.000 1.185 42 L CA 0.526 55.386 54.840 0.034 0.000 0.988 42 L CB -0.218 41.800 42.059 -0.068 0.000 1.292 42 L HN 0.542 nan 8.230 nan 0.000 0.519 43 H N -1.952 117.178 119.070 0.101 0.000 2.521 43 H HA -0.104 4.452 4.556 0.000 0.000 0.286 43 H C 1.199 176.581 175.328 0.090 0.000 1.034 43 H CA 1.253 57.346 56.048 0.076 0.000 1.278 43 H CB -0.281 29.517 29.762 0.060 0.000 1.386 43 H HN 0.390 nan 8.280 nan 0.000 0.567 44 D N -1.121 119.089 120.400 -0.316 0.000 2.398 44 D HA -0.108 4.532 4.640 0.000 0.000 0.210 44 D C 1.512 177.814 176.300 0.005 0.000 1.094 44 D CA -0.425 53.520 54.000 -0.092 0.000 0.839 44 D CB -0.778 39.953 40.800 -0.116 0.000 0.963 44 D HN 0.455 nan 8.370 nan 0.000 0.506 45 Y N 1.316 121.508 120.300 -0.180 0.000 2.097 45 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 45 Y C 2.111 177.879 175.900 -0.220 0.000 1.152 45 Y CA 1.747 59.617 58.100 -0.384 0.000 1.136 45 Y CB -0.321 37.827 38.460 -0.519 0.000 0.975 45 Y HN 0.078 nan 8.280 nan 0.000 0.498 46 C N 0.450 119.727 119.300 -0.038 0.000 2.419 46 C HA -0.147 4.313 4.460 0.000 0.000 0.283 46 C C 2.226 177.147 174.990 -0.115 0.000 1.373 46 C CA 0.862 59.832 59.018 -0.080 0.000 1.781 46 C CB -1.111 26.624 27.740 -0.008 0.000 1.886 46 C HN 0.572 nan 8.230 nan 0.000 0.520 47 D N 0.941 121.293 120.400 -0.081 0.000 2.144 47 D HA -0.044 4.596 4.640 0.000 0.000 0.199 47 D C 1.855 178.101 176.300 -0.091 0.000 0.984 47 D CA 1.238 55.202 54.000 -0.062 0.000 0.834 47 D CB -0.136 40.654 40.800 -0.017 0.000 0.955 47 D HN 0.482 nan 8.370 nan 0.000 0.465 48 I N -0.525 119.963 120.570 -0.137 0.000 2.927 48 I HA 0.016 4.186 4.170 0.000 0.000 0.268 48 I C 0.237 176.225 176.117 -0.216 0.000 1.153 48 I CA 0.129 61.354 61.300 -0.126 0.000 1.459 48 I CB 0.642 38.634 38.000 -0.013 0.000 1.149 48 I HN -0.207 nan 8.210 nan 0.000 0.443 49 I N 1.220 121.547 120.570 -0.405 0.000 2.337 49 I HA 0.110 4.280 4.170 0.000 0.000 0.285 49 I C 1.228 177.167 176.117 -0.297 0.000 1.041 49 I CA 0.214 61.264 61.300 -0.417 0.000 1.199 49 I CB 1.058 38.561 38.000 -0.828 0.000 1.370 49 I HN -0.055 nan 8.210 nan 0.000 0.470 50 K N 3.855 124.099 120.400 -0.260 0.000 2.217 50 K HA 0.025 4.345 4.320 0.000 0.000 0.202 50 K C 0.007 176.252 176.600 -0.592 0.000 1.051 50 K CA 1.090 57.129 56.287 -0.413 0.000 0.952 50 K CB 0.233 32.455 32.500 -0.463 0.000 0.736 50 K HN 0.544 nan 8.250 nan 0.000 0.453 51 H N 0.883 119.915 119.070 -0.063 0.000 2.607 51 H HA 0.239 4.795 4.556 0.000 0.000 0.248 51 H C -2.427 172.880 175.328 -0.035 0.000 1.355 51 H CA -2.026 53.997 56.048 -0.041 0.000 1.524 51 H CB 1.096 30.835 29.762 -0.039 0.000 1.563 51 H HN 0.211 nan 8.280 nan 0.000 0.509 57 T N 3.206 117.829 114.554 0.115 0.000 2.777 57 T HA 0.099 4.449 4.350 0.000 0.000 0.266 57 T C 1.699 176.461 174.700 0.103 0.000 1.040 57 T CA 1.432 63.578 62.100 0.075 0.000 1.141 57 T CB -0.326 68.567 68.868 0.041 0.000 0.868 57 T HN 0.317 nan 8.240 nan 0.000 0.444 58 I N 0.902 121.550 120.570 0.130 0.000 2.208 58 I HA -0.206 3.964 4.170 0.000 0.000 0.245 58 I C 2.586 178.891 176.117 0.312 0.000 1.097 58 I CA 1.341 62.779 61.300 0.230 0.000 1.363 58 I CB -0.316 37.738 38.000 0.090 0.000 1.051 58 I HN 0.201 nan 8.210 nan 0.000 0.413 59 K N 0.994 121.558 120.400 0.273 0.000 2.032 59 K HA -0.177 4.143 4.320 0.000 0.000 0.209 59 K C 2.223 178.917 176.600 0.155 0.000 1.048 59 K CA 2.001 58.437 56.287 0.248 0.000 0.927 59 K CB -0.028 32.606 32.500 0.224 0.000 0.712 59 K HN 0.149 nan 8.250 nan 0.000 0.441 60 S N 0.775 116.539 115.700 0.106 0.000 2.382 60 S HA -0.108 4.362 4.470 0.000 0.000 0.228 60 S C 1.692 176.305 174.600 0.023 0.000 1.027 60 S CA 1.337 59.566 58.200 0.049 0.000 0.991 60 S CB -0.139 63.077 63.200 0.028 0.000 0.823 60 S HN 0.335 nan 8.310 nan 0.000 0.469 61 K N 0.877 121.285 120.400 0.013 0.000 2.097 61 K HA 0.075 4.395 4.320 0.000 0.000 0.205 61 K C 2.019 178.559 176.600 -0.101 0.000 1.050 61 K CA 0.767 56.961 56.287 -0.154 0.000 0.938 61 K CB -0.319 31.942 32.500 -0.397 0.000 0.718 61 K HN 0.265 nan 8.250 nan 0.000 0.442 62 L N 1.041 122.377 121.223 0.190 0.000 2.012 62 L HA -0.233 4.107 4.340 0.000 0.000 0.210 62 L C 2.169 179.106 176.870 0.110 0.000 1.073 62 L CA 1.521 56.517 54.840 0.261 0.000 0.748 62 L CB -0.257 41.975 42.059 0.289 0.000 0.891 62 L HN 0.221 nan 8.230 nan 0.000 0.431 63 E N -0.940 119.306 120.200 0.076 0.000 2.204 63 E HA -0.118 4.232 4.350 0.000 0.000 0.194 63 E C 1.754 178.362 176.600 0.014 0.000 0.989 63 E CA 0.882 57.306 56.400 0.039 0.000 0.824 63 E CB 0.157 29.875 29.700 0.030 0.000 0.756 63 E HN 0.265 nan 8.360 nan 0.000 0.477 64 S N -0.048 115.649 115.700 -0.005 0.000 2.597 64 S HA 0.137 4.607 4.470 0.000 0.000 0.224 64 S C -0.072 174.507 174.600 -0.035 0.000 0.955 64 S CA -0.207 57.978 58.200 -0.025 0.000 0.933 64 S CB 0.140 63.315 63.200 -0.041 0.000 0.788 64 S HN 0.215 nan 8.310 nan 0.000 0.488 65 R N 0.847 121.337 120.500 -0.017 0.000 3.422 65 R HA -0.205 4.135 4.340 0.000 0.000 0.267 65 R C 0.408 176.686 176.300 -0.037 0.000 1.074 65 R CA 0.782 56.883 56.100 0.001 0.000 0.718 65 R CB -1.907 28.400 30.300 0.012 0.000 1.157 65 R HN 0.487 nan 8.270 nan 0.000 0.440 66 E N -0.161 119.953 120.200 -0.143 0.000 2.479 66 E HA 0.009 4.359 4.350 0.000 0.000 0.193 66 E C -0.624 175.812 176.600 -0.273 0.000 1.049 66 E CA 0.185 56.444 56.400 -0.234 0.000 0.870 66 E CB 0.347 29.845 29.700 -0.338 0.000 0.944 66 E HN 0.284 nan 8.360 nan 0.000 0.492 67 Y N -0.087 120.255 120.300 0.069 0.000 2.331 67 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 67 Y C 1.016 176.958 175.900 0.070 0.000 0.992 67 Y CA -0.835 57.318 58.100 0.088 0.000 1.121 67 Y CB 1.129 39.678 38.460 0.149 0.000 1.184 67 Y HN -0.166 nan 8.280 nan 0.000 0.469 68 R N 0.969 121.597 120.500 0.214 0.000 2.115 68 R HA -0.058 4.282 4.340 0.000 0.000 0.230 68 R C -0.509 175.870 176.300 0.132 0.000 1.111 68 R CA 1.629 57.809 56.100 0.133 0.000 0.976 68 R CB 0.006 30.367 30.300 0.101 0.000 0.870 68 R HN 0.872 nan 8.270 nan 0.000 0.445 69 D N -3.697 116.802 120.400 0.166 0.000 2.677 69 D HA 0.223 4.863 4.640 0.000 0.000 0.298 69 D C -0.017 176.381 176.300 0.163 0.000 1.250 69 D CA -0.281 53.798 54.000 0.132 0.000 0.888 69 D CB 0.261 41.119 40.800 0.096 0.000 1.397 69 D HN -0.155 nan 8.370 nan 0.000 0.461 70 A N -0.659 122.247 122.820 0.143 0.000 1.972 70 A HA -0.200 4.120 4.320 0.000 0.000 0.219 70 A C 1.832 179.659 177.584 0.404 0.000 1.169 70 A CA 1.805 53.988 52.037 0.244 0.000 0.635 70 A CB -0.852 18.237 19.000 0.149 0.000 0.810 70 A HN 0.470 nan 8.150 nan 0.000 0.446 71 Q N 0.143 120.112 119.800 0.281 0.000 2.124 71 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 71 Q C 1.853 177.959 176.000 0.176 0.000 0.977 71 Q CA 1.898 57.867 55.803 0.278 0.000 0.850 71 Q CB -0.313 28.529 28.738 0.173 0.000 0.901 71 Q HN 0.807 nan 8.270 nan 0.000 0.429 72 E N -0.558 119.730 120.200 0.146 0.000 2.106 72 E HA -0.157 4.194 4.350 0.000 0.000 0.192 72 E C 1.678 178.190 176.600 -0.147 0.000 0.984 72 E CA 0.787 57.256 56.400 0.115 0.000 0.806 72 E CB -0.241 29.629 29.700 0.284 0.000 0.750 72 E HN 0.345 nan 8.360 nan 0.000 0.458 73 F N 1.610 121.229 119.950 -0.553 0.000 2.069 73 F HA -0.118 4.409 4.527 0.000 0.000 0.298 73 F C 2.212 177.703 175.800 -0.515 0.000 1.113 73 F CA 1.970 59.364 58.000 -1.009 0.000 1.214 73 F CB -0.617 38.023 39.000 -0.599 0.000 0.978 73 F HN -0.060 nan 8.300 nan 0.000 0.474 74 G N -0.258 108.408 108.800 -0.223 0.000 2.422 74 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 74 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 74 G C 1.789 176.424 174.900 -0.441 0.000 1.146 74 G CA 0.777 45.581 45.100 -0.493 0.000 0.769 74 G HN 0.661 nan 8.290 nan 0.000 0.547 75 A N 0.882 123.557 122.820 -0.242 0.000 1.902 75 A HA -0.058 4.262 4.320 0.000 0.000 0.217 75 A C 2.115 179.537 177.584 -0.270 0.000 1.181 75 A CA 2.116 54.044 52.037 -0.183 0.000 0.623 75 A CB -0.378 18.580 19.000 -0.069 0.000 0.818 75 A HN 0.270 nan 8.150 nan 0.000 0.443 76 D N -0.458 119.740 120.400 -0.336 0.000 2.117 76 D HA -0.075 4.565 4.640 0.000 0.000 0.198 76 D C 2.106 178.084 176.300 -0.537 0.000 0.982 76 D CA 1.270 55.076 54.000 -0.324 0.000 0.828 76 D CB -0.285 40.410 40.800 -0.175 0.000 0.967 76 D HN 0.181 nan 8.370 nan 0.000 0.464 77 V N 1.098 120.501 119.914 -0.851 0.000 2.287 77 V HA -0.246 3.874 4.120 0.000 0.000 0.248 77 V C 2.422 177.963 176.094 -0.922 0.000 1.053 77 V CA 1.665 63.299 62.300 -1.110 0.000 1.027 77 V CB -0.386 30.413 31.823 -1.707 0.000 0.646 77 V HN 0.181 nan 8.190 nan 0.000 0.447 78 R N -0.726 119.405 120.500 -0.615 0.000 2.115 78 R HA -0.010 4.330 4.340 0.000 0.000 0.230 78 R C 1.192 177.362 176.300 -0.216 0.000 1.111 78 R CA 0.404 56.344 56.100 -0.267 0.000 0.976 78 R CB -0.402 29.823 30.300 -0.124 0.000 0.870 78 R HN 0.387 nan 8.270 nan 0.000 0.445 82 S N 0.956 116.569 115.700 -0.146 0.000 2.402 82 S HA -0.132 4.338 4.470 0.000 0.000 0.229 82 S C 1.638 176.217 174.600 -0.035 0.000 1.021 82 S CA 1.502 59.699 58.200 -0.005 0.000 0.974 82 S CB -0.317 62.915 63.200 0.054 0.000 0.800 82 S HN 0.304 nan 8.310 nan 0.000 0.484 83 N N 1.145 119.804 118.700 -0.069 0.000 2.104 83 N HA -0.119 4.621 4.740 0.000 0.000 0.190 83 N C 1.935 177.467 175.510 0.037 0.000 1.024 83 N CA 1.109 54.147 53.050 -0.020 0.000 0.853 83 N CB -0.998 37.486 38.487 -0.005 0.000 1.008 83 N HN 0.453 nan 8.380 nan 0.000 0.424 84 C N 0.525 119.809 119.300 -0.026 0.000 2.432 84 C HA -0.116 4.344 4.460 0.000 0.000 0.277 84 C C 2.386 177.412 174.990 0.060 0.000 1.249 84 C CA 0.464 59.501 59.018 0.031 0.000 1.725 84 C CB -1.381 26.374 27.740 0.025 0.000 2.028 84 C HN 0.410 nan 8.230 nan 0.000 0.477 85 Y N 1.371 121.732 120.300 0.102 0.000 2.224 85 Y HA -0.076 4.474 4.550 -0.000 0.000 0.289 85 Y C 2.541 178.465 175.900 0.040 0.000 1.146 85 Y CA 1.682 59.814 58.100 0.055 0.000 1.182 85 Y CB -1.000 37.478 38.460 0.029 0.000 0.983 85 Y HN 0.429 nan 8.280 nan 0.000 0.524 86 K N -0.810 119.695 120.400 0.176 0.000 2.025 86 K HA -0.226 4.094 4.320 0.000 0.000 0.207 86 K C 2.106 178.757 176.600 0.085 0.000 1.049 86 K CA 1.426 57.775 56.287 0.104 0.000 0.933 86 K CB -0.455 32.083 32.500 0.062 0.000 0.714 86 K HN 0.319 nan 8.250 nan 0.000 0.438 87 Y N 1.467 121.757 120.300 -0.018 0.000 2.243 87 Y HA 0.061 4.611 4.550 0.000 0.000 0.293 87 Y C 0.412 176.310 175.900 -0.004 0.000 1.124 87 Y CA 0.656 58.731 58.100 -0.042 0.000 1.159 87 Y CB 0.142 38.581 38.460 -0.035 0.000 1.008 87 Y HN 0.006 nan 8.280 nan 0.000 0.527 88 N N 1.514 120.167 118.700 -0.079 0.000 2.508 88 N HA 0.206 4.946 4.740 0.000 0.000 0.285 88 N C -2.651 172.821 175.510 -0.064 0.000 1.144 88 N CA -1.405 51.547 53.050 -0.164 0.000 0.978 88 N CB 0.561 38.971 38.487 -0.129 0.000 1.180 88 N HN -0.007 nan 8.380 nan 0.000 0.484 89 P HA 0.129 nan 4.420 nan 0.000 0.268 89 P C -1.817 175.530 177.300 0.078 0.000 1.205 89 P CA -0.803 62.314 63.100 0.030 0.000 0.771 89 P CB 0.181 31.916 31.700 0.057 0.000 0.858 90 P HA -0.165 nan 4.420 nan 0.000 0.219 90 P C 0.596 177.930 177.300 0.057 0.000 1.146 90 P CA 1.399 64.527 63.100 0.047 0.000 0.808 90 P CB -0.121 31.584 31.700 0.008 0.000 0.779 91 D N -3.391 117.042 120.400 0.055 0.000 2.328 91 D HA -0.081 4.559 4.640 0.000 0.000 0.221 91 D C 0.554 176.893 176.300 0.065 0.000 1.072 91 D CA -0.089 53.937 54.000 0.043 0.000 0.850 91 D CB -1.219 39.588 40.800 0.012 0.000 0.922 91 D HN 0.198 nan 8.370 nan 0.000 0.516 92 H N 1.957 121.040 119.070 0.022 0.000 2.764 92 H HA -0.008 4.548 4.556 0.000 0.000 0.341 92 H C 1.352 176.704 175.328 0.040 0.000 1.072 92 H CA 0.609 56.674 56.048 0.029 0.000 1.444 92 H CB 1.205 30.986 29.762 0.031 0.000 1.458 92 H HN 0.288 nan 8.280 nan 0.000 0.572 93 E N 3.289 123.551 120.200 0.103 0.000 2.209 93 E HA -0.154 4.196 4.350 0.000 0.000 0.196 93 E C 1.574 178.313 176.600 0.232 0.000 0.993 93 E CA 1.177 57.665 56.400 0.146 0.000 0.819 93 E CB -0.092 29.647 29.700 0.066 0.000 0.745 93 E HN 0.318 nan 8.360 nan 0.000 0.477 94 V N 0.836 120.994 119.914 0.407 0.000 2.667 94 V HA -0.163 3.957 4.120 0.000 0.000 0.252 94 V C 2.198 178.404 176.094 0.185 0.000 1.065 94 V CA 1.051 63.431 62.300 0.133 0.000 1.083 94 V CB 0.188 31.951 31.823 -0.100 0.000 0.692 94 V HN 0.272 nan 8.190 nan 0.000 0.468 95 V N 0.764 120.806 119.914 0.213 0.000 2.343 95 V HA -0.064 4.056 4.120 0.000 0.000 0.247 95 V C 1.823 178.047 176.094 0.216 0.000 1.051 95 V CA 1.204 63.661 62.300 0.261 0.000 1.036 95 V CB -1.120 30.846 31.823 0.238 0.000 0.654 95 V HN 0.613 nan 8.190 nan 0.000 0.451 99 R N 0.969 121.432 120.500 -0.061 0.000 2.081 99 R HA -0.061 4.279 4.340 0.000 0.000 0.235 99 R C 1.930 178.093 176.300 -0.228 0.000 1.131 99 R CA 1.795 57.809 56.100 -0.143 0.000 0.960 99 R CB -0.265 29.982 30.300 -0.088 0.000 0.856 99 R HN 0.536 nan 8.270 nan 0.000 0.436 100 K N 0.324 120.581 120.400 -0.238 0.000 2.063 100 K HA -0.165 4.155 4.320 0.000 0.000 0.208 100 K C 2.014 178.461 176.600 -0.255 0.000 1.048 100 K CA 1.085 57.134 56.287 -0.397 0.000 0.928 100 K CB -0.196 31.771 32.500 -0.888 0.000 0.713 100 K HN 0.027 nan 8.250 nan 0.000 0.442 101 L N 1.470 122.641 121.223 -0.086 0.000 2.109 101 L HA -0.141 4.199 4.340 0.000 0.000 0.207 101 L C 2.389 179.167 176.870 -0.153 0.000 1.086 101 L CA 1.616 56.492 54.840 0.060 0.000 0.760 101 L CB -0.382 41.780 42.059 0.172 0.000 0.910 101 L HN 0.163 nan 8.230 nan 0.000 0.437 102 Q N -0.926 118.483 119.800 -0.651 0.000 2.167 102 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 102 Q C 1.620 177.511 176.000 -0.183 0.000 0.970 102 Q CA 1.625 56.995 55.803 -0.721 0.000 0.855 102 Q CB 0.027 28.074 28.738 -1.153 0.000 0.911 102 Q HN 0.502 nan 8.270 nan 0.000 0.438 103 D N -0.328 119.967 120.400 -0.175 0.000 2.106 103 D HA -0.181 4.459 4.640 0.000 0.000 0.191 103 D C 1.882 178.162 176.300 -0.033 0.000 0.997 103 D CA 1.566 55.512 54.000 -0.090 0.000 0.834 103 D CB -0.293 40.445 40.800 -0.104 0.000 0.956 103 D HN 0.143 nan 8.370 nan 0.000 0.448 104 V N 0.802 120.702 119.914 -0.023 0.000 2.255 104 V HA -0.246 3.875 4.120 0.000 0.000 0.247 104 V C 2.199 178.326 176.094 0.054 0.000 1.051 104 V CA 1.652 63.941 62.300 -0.018 0.000 1.018 104 V CB -0.660 31.048 31.823 -0.191 0.000 0.641 104 V HN 0.124 nan 8.190 nan 0.000 0.445 105 F N 1.096 121.042 119.950 -0.007 0.000 2.102 105 F HA -0.077 4.450 4.527 0.000 0.000 0.298 105 F C 1.618 177.473 175.800 0.092 0.000 1.105 105 F CA 1.215 59.251 58.000 0.060 0.000 1.239 105 F CB -0.242 38.813 39.000 0.091 0.000 0.991 105 F HN 0.122 nan 8.300 nan 0.000 0.474 109 F N 2.763 122.513 119.950 -0.334 0.000 2.234 109 F HA 0.095 4.622 4.527 0.000 0.000 0.299 109 F C 2.086 177.766 175.800 -0.200 0.000 1.087 109 F CA 1.718 59.514 58.000 -0.340 0.000 1.340 109 F CB -0.042 38.494 39.000 -0.774 0.000 1.031 109 F HN 0.145 nan 8.300 nan 0.000 0.500 110 A N -0.355 122.399 122.820 -0.109 0.000 1.968 110 A HA -0.016 4.304 4.320 0.000 0.000 0.217 110 A C 1.583 179.090 177.584 -0.129 0.000 1.169 110 A CA 0.749 52.712 52.037 -0.123 0.000 0.638 110 A CB -0.262 18.703 19.000 -0.058 0.000 0.812 110 A HN 0.112 nan 8.150 nan 0.000 0.446 114 D N 0.000 120.358 120.400 -0.071 0.000 6.856 114 D HA 0.000 4.640 4.640 0.000 0.000 0.175 114 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 114 D CB 0.000 40.754 40.800 -0.076 0.000 0.688 114 D HN 0.000 nan 8.370 nan 0.000 0.683