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 1zpv_1_C DATA FIRST_RESID -2 DATA SEQUENCE NAXXKAIITV VGKDKSGIVA GVSGKIAELG LNIDDISQTV LDEYFTXXAV DATA SEQUENCE VSSDEKQDFT YLRNEFEAFG QTLNVKINIQ SAAIFEAXY 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 -2 N HA 0.000 nan 4.740 nan 0.000 0.220 -2 N C 0.000 175.535 175.510 0.041 0.000 1.280 -2 N CA 0.000 53.070 53.050 0.033 0.000 0.885 -2 N CB 0.000 38.510 38.487 0.038 0.000 1.341 3 A N 2.693 125.639 122.820 0.209 0.000 2.609 3 A HA 0.793 5.112 4.320 -0.000 0.000 0.291 3 A C -1.843 175.814 177.584 0.122 0.000 1.096 3 A CA -0.722 51.450 52.037 0.225 0.000 0.684 3 A CB 0.986 20.224 19.000 0.397 0.000 1.282 3 A HN 0.396 nan 8.150 nan 0.000 0.412 4 I N 1.022 121.654 120.570 0.103 0.000 2.389 4 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 4 I C -0.532 175.579 176.117 -0.010 0.000 0.999 4 I CA 0.045 61.368 61.300 0.038 0.000 1.129 4 I CB 1.618 39.645 38.000 0.044 0.000 1.288 4 I HN 0.483 nan 8.210 nan 0.000 0.444 5 I N 5.479 126.003 120.570 -0.077 0.000 2.377 5 I HA 0.519 4.689 4.170 -0.000 0.000 0.293 5 I C -0.108 175.937 176.117 -0.119 0.000 0.987 5 I CA -0.414 60.788 61.300 -0.164 0.000 1.185 5 I CB 1.888 39.700 38.000 -0.313 0.000 1.341 5 I HN 0.610 nan 8.210 nan 0.000 0.455 6 T N 2.856 117.345 114.554 -0.108 0.000 2.876 6 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 6 T C -0.724 173.931 174.700 -0.075 0.000 1.014 6 T CA -0.737 61.312 62.100 -0.084 0.000 0.986 6 T CB 2.006 70.835 68.868 -0.064 0.000 1.021 6 T HN 0.216 nan 8.240 nan 0.000 0.458 7 V N 2.297 122.167 119.914 -0.074 0.000 2.709 7 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 7 V C -0.774 175.284 176.094 -0.061 0.000 1.062 7 V CA -0.778 61.498 62.300 -0.040 0.000 0.901 7 V CB 2.009 33.833 31.823 0.002 0.000 1.003 7 V HN 0.960 nan 8.190 nan 0.000 0.425 8 V N 2.836 122.735 119.914 -0.025 0.000 2.686 8 V HA 1.000 5.120 4.120 -0.000 0.000 0.306 8 V C 0.324 176.445 176.094 0.045 0.000 1.065 8 V CA 0.068 62.352 62.300 -0.026 0.000 0.894 8 V CB 1.643 33.406 31.823 -0.099 0.000 1.004 8 V HN 1.122 nan 8.190 nan 0.000 0.424 9 G N 2.781 111.665 108.800 0.139 0.000 2.663 9 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 9 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 9 G C -0.305 174.779 174.900 0.307 0.000 1.372 9 G CA -0.408 44.805 45.100 0.189 0.000 0.781 9 G HN 0.360 nan 8.290 nan 0.000 0.491 10 K N -0.289 120.256 120.400 0.242 0.000 2.137 10 K HA 0.178 4.498 4.320 -0.000 0.000 0.202 10 K C -0.011 176.663 176.600 0.123 0.000 1.052 10 K CA 0.915 57.316 56.287 0.191 0.000 0.961 10 K CB 0.202 32.767 32.500 0.109 0.000 0.741 10 K HN 0.491 nan 8.250 nan 0.000 0.452 11 D N 0.072 120.537 120.400 0.108 0.000 2.619 11 D HA 0.095 4.735 4.640 -0.000 0.000 0.241 11 D C 0.628 176.900 176.300 -0.048 0.000 1.087 11 D CA -0.223 53.791 54.000 0.023 0.000 0.851 11 D CB 1.951 42.743 40.800 -0.014 0.000 1.474 11 D HN -0.036 nan 8.370 nan 0.000 0.478 12 K N -0.522 119.717 120.400 -0.268 0.000 2.361 12 K HA 0.062 4.382 4.320 -0.000 0.000 0.196 12 K C 0.876 177.175 176.600 -0.503 0.000 1.039 12 K CA -0.110 55.670 56.287 -0.845 0.000 1.001 12 K CB 0.298 31.989 32.500 -1.348 0.000 0.795 12 K HN 0.102 nan 8.250 nan 0.000 0.495 13 S N 0.826 116.373 115.700 -0.255 0.000 2.596 13 S HA 0.193 4.663 4.470 -0.000 0.000 0.298 13 S C 1.174 175.705 174.600 -0.114 0.000 1.255 13 S CA 0.892 58.997 58.200 -0.160 0.000 1.083 13 S CB -0.439 62.703 63.200 -0.096 0.000 0.837 13 S HN 0.750 nan 8.310 nan 0.000 0.499 14 G N 4.993 113.740 108.800 -0.090 0.000 2.212 14 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.266 14 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.266 14 G C 0.758 175.665 174.900 0.011 0.000 0.978 14 G CA 0.381 45.464 45.100 -0.028 0.000 0.632 14 G HN 0.644 nan 8.290 nan 0.000 0.537 15 I N 0.753 121.314 120.570 -0.016 0.000 2.193 15 I HA -0.074 4.096 4.170 -0.000 0.000 0.240 15 I C 2.989 179.216 176.117 0.183 0.000 1.084 15 I CA 1.486 62.851 61.300 0.109 0.000 1.365 15 I CB -1.560 36.560 38.000 0.200 0.000 1.064 15 I HN 0.164 nan 8.210 nan 0.000 0.410 16 V N 1.666 121.677 119.914 0.162 0.000 2.282 16 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 16 V C 2.864 179.036 176.094 0.130 0.000 1.057 16 V CA 2.041 64.445 62.300 0.174 0.000 1.032 16 V CB -1.279 30.632 31.823 0.146 0.000 0.645 16 V HN 0.473 nan 8.190 nan 0.000 0.447 17 A N 0.326 123.205 122.820 0.097 0.000 1.902 17 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 17 A C 2.420 180.085 177.584 0.135 0.000 1.181 17 A CA 1.987 54.079 52.037 0.091 0.000 0.623 17 A CB -1.216 17.823 19.000 0.065 0.000 0.818 17 A HN 0.537 nan 8.150 nan 0.000 0.443 18 G N -0.735 108.183 108.800 0.196 0.000 2.404 18 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.215 18 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.215 18 G C 1.514 176.639 174.900 0.376 0.000 1.174 18 G CA 1.256 46.574 45.100 0.364 0.000 0.780 18 G HN 0.310 nan 8.290 nan 0.000 0.537 19 V N 1.826 121.943 119.914 0.339 0.000 2.323 19 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 19 V C 3.287 179.468 176.094 0.144 0.000 1.041 19 V CA 2.285 64.761 62.300 0.294 0.000 1.025 19 V CB -0.376 31.607 31.823 0.267 0.000 0.656 19 V HN 0.604 nan 8.190 nan 0.000 0.451 20 S N 1.042 116.812 115.700 0.117 0.000 2.382 20 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 20 S C 2.099 176.720 174.600 0.035 0.000 1.027 20 S CA 1.519 59.762 58.200 0.072 0.000 0.991 20 S CB -1.013 62.227 63.200 0.066 0.000 0.823 20 S HN 0.541 nan 8.310 nan 0.000 0.469 21 G N 2.012 110.827 108.800 0.025 0.000 2.418 21 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 21 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 21 G C 1.496 176.331 174.900 -0.110 0.000 1.158 21 G CA 1.091 46.179 45.100 -0.019 0.000 0.771 21 G HN 0.546 nan 8.290 nan 0.000 0.545 22 K N 0.736 120.995 120.400 -0.234 0.000 2.026 22 K HA 0.045 4.365 4.320 -0.000 0.000 0.208 22 K C 2.394 178.880 176.600 -0.189 0.000 1.048 22 K CA 0.974 57.004 56.287 -0.429 0.000 0.929 22 K CB -0.576 31.399 32.500 -0.875 0.000 0.713 22 K HN 0.387 nan 8.250 nan 0.000 0.439 23 I N 0.387 120.959 120.570 0.005 0.000 2.163 23 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 23 I C 2.272 178.399 176.117 0.017 0.000 1.085 23 I CA 1.461 62.820 61.300 0.098 0.000 1.347 23 I CB -0.456 37.618 38.000 0.123 0.000 1.044 23 I HN 0.253 nan 8.210 nan 0.000 0.408 24 A N 0.094 122.910 122.820 -0.007 0.000 1.930 24 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 24 A C 2.358 179.920 177.584 -0.037 0.000 1.175 24 A CA 1.772 53.800 52.037 -0.014 0.000 0.627 24 A CB -0.649 18.346 19.000 -0.009 0.000 0.815 24 A HN 0.522 nan 8.150 nan 0.000 0.443 25 E N 0.086 120.243 120.200 -0.072 0.000 2.118 25 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 25 E C 1.531 178.083 176.600 -0.080 0.000 0.992 25 E CA 1.073 57.422 56.400 -0.084 0.000 0.804 25 E CB -0.194 29.429 29.700 -0.128 0.000 0.741 25 E HN 0.634 nan 8.360 nan 0.000 0.458 26 L N -0.035 121.130 121.223 -0.097 0.000 2.610 26 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 26 L C 1.336 178.186 176.870 -0.032 0.000 1.149 26 L CA 0.443 55.236 54.840 -0.078 0.000 0.872 26 L CB -0.112 41.870 42.059 -0.128 0.000 0.992 26 L HN 0.370 nan 8.230 nan 0.000 0.447 27 G N 0.774 109.560 108.800 -0.024 0.000 2.198 27 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 27 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 27 G C 0.064 174.966 174.900 0.003 0.000 1.025 27 G CA 0.014 45.108 45.100 -0.010 0.000 0.769 27 G HN 0.275 nan 8.290 nan 0.000 0.507 28 L N -0.014 121.218 121.223 0.015 0.000 2.343 28 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 28 L C 0.322 177.211 176.870 0.031 0.000 1.056 28 L CA -1.245 53.614 54.840 0.032 0.000 0.804 28 L CB 0.918 43.014 42.059 0.062 0.000 1.203 28 L HN 0.023 nan 8.230 nan 0.000 0.440 29 N N 2.643 121.361 118.700 0.031 0.000 2.514 29 N HA 0.341 5.081 4.740 -0.000 0.000 0.277 29 N C -0.464 175.065 175.510 0.031 0.000 1.126 29 N CA -0.203 52.863 53.050 0.028 0.000 0.978 29 N CB 1.788 40.290 38.487 0.025 0.000 1.106 29 N HN 0.443 nan 8.380 nan 0.000 0.461 30 I N 2.049 122.635 120.570 0.027 0.000 2.281 30 I HA 0.044 4.214 4.170 -0.000 0.000 0.293 30 I C 0.857 176.985 176.117 0.019 0.000 1.085 30 I CA -0.299 61.015 61.300 0.024 0.000 1.257 30 I CB 0.450 38.465 38.000 0.024 0.000 1.430 30 I HN 0.307 nan 8.210 nan 0.000 0.489 31 D N 3.537 123.948 120.400 0.018 0.000 2.183 31 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 31 D C 0.408 176.713 176.300 0.008 0.000 0.969 31 D CA 1.401 55.409 54.000 0.014 0.000 0.842 31 D CB 0.346 41.156 40.800 0.017 0.000 0.957 31 D HN 0.496 nan 8.370 nan 0.000 0.484 32 D N -0.946 119.457 120.400 0.006 0.000 2.648 32 D HA 0.442 5.082 4.640 -0.000 0.000 0.244 32 D C -1.501 174.798 176.300 -0.002 0.000 1.244 32 D CA -0.558 53.442 54.000 0.000 0.000 0.772 32 D CB 2.271 43.066 40.800 -0.007 0.000 1.379 32 D HN -0.101 nan 8.370 nan 0.000 0.428 33 I N 0.673 121.243 120.570 -0.002 0.000 2.918 33 I HA 0.595 4.765 4.170 -0.000 0.000 0.301 33 I C -1.662 174.452 176.117 -0.005 0.000 1.312 33 I CA -0.177 61.122 61.300 -0.002 0.000 1.007 33 I CB 1.926 39.935 38.000 0.014 0.000 1.281 33 I HN 0.274 nan 8.210 nan 0.000 0.440 34 S N 3.569 119.259 115.700 -0.016 0.000 2.547 34 S HA 0.727 5.197 4.470 -0.000 0.000 0.270 34 S C -1.949 172.622 174.600 -0.048 0.000 1.150 34 S CA -0.466 57.721 58.200 -0.022 0.000 0.850 34 S CB 1.929 65.109 63.200 -0.032 0.000 1.118 34 S HN 0.588 nan 8.310 nan 0.000 0.461 35 Q N 0.839 120.614 119.800 -0.042 0.000 2.379 35 Q HA 0.771 5.111 4.340 -0.000 0.000 0.278 35 Q C -1.540 174.404 176.000 -0.093 0.000 1.068 35 Q CA -0.722 55.007 55.803 -0.122 0.000 0.816 35 Q CB 2.353 31.104 28.738 0.021 0.000 1.387 35 Q HN 0.634 nan 8.270 nan 0.000 0.413 36 T N -0.802 113.630 114.554 -0.203 0.000 2.982 36 T HA 0.443 4.793 4.350 -0.000 0.000 0.321 36 T C -0.737 173.923 174.700 -0.067 0.000 1.229 36 T CA -0.797 61.260 62.100 -0.072 0.000 1.044 36 T CB 1.132 69.968 68.868 -0.053 0.000 1.184 36 T HN 0.335 nan 8.240 nan 0.000 0.477 37 V N 2.790 122.757 119.914 0.088 0.000 2.637 37 V HA 0.431 4.551 4.120 -0.000 0.000 0.296 37 V C -0.242 175.888 176.094 0.060 0.000 1.046 37 V CA -0.270 62.102 62.300 0.121 0.000 1.066 37 V CB 0.870 32.775 31.823 0.135 0.000 0.968 37 V HN 0.734 nan 8.190 nan 0.000 0.483 38 L N 4.747 126.018 121.223 0.080 0.000 2.446 38 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 38 L C -0.217 176.730 176.870 0.127 0.000 0.975 38 L CA 0.298 55.187 54.840 0.082 0.000 0.848 38 L CB 0.984 43.085 42.059 0.069 0.000 1.225 38 L HN 0.878 nan 8.230 nan 0.000 0.410 39 D N 2.059 122.502 120.400 0.071 0.000 3.608 39 D HA -0.348 4.292 4.640 -0.000 0.000 0.152 39 D C 0.691 176.944 176.300 -0.079 0.000 0.971 39 D CA 2.361 56.378 54.000 0.028 0.000 1.072 39 D CB -0.195 40.663 40.800 0.097 0.000 0.507 39 D HN 0.804 nan 8.370 nan 0.000 0.520 40 E N -0.664 119.343 120.200 -0.321 0.000 2.437 40 E HA 0.133 4.483 4.350 -0.000 0.000 0.189 40 E C -0.249 176.015 176.600 -0.561 0.000 1.054 40 E CA -0.073 56.044 56.400 -0.471 0.000 0.874 40 E CB 0.029 29.388 29.700 -0.568 0.000 1.011 40 E HN 0.417 nan 8.360 nan 0.000 0.474 41 Y N 0.217 120.548 120.300 0.053 0.000 2.509 41 Y HA 0.442 4.992 4.550 -0.000 0.000 0.341 41 Y C -0.606 175.367 175.900 0.121 0.000 1.038 41 Y CA -1.850 56.293 58.100 0.073 0.000 1.089 41 Y CB 0.996 39.476 38.460 0.033 0.000 1.241 41 Y HN 0.001 nan 8.280 nan 0.000 0.468 42 F N 2.656 122.700 119.950 0.156 0.000 2.420 42 F HA 0.639 5.166 4.527 0.000 0.000 0.342 42 F C 0.082 175.935 175.800 0.088 0.000 1.113 42 F CA -0.507 57.548 58.000 0.091 0.000 1.059 42 F CB 0.845 39.880 39.000 0.060 0.000 1.128 42 F HN 0.594 nan 8.300 nan 0.000 0.475 47 V N 2.446 122.352 119.914 -0.013 0.000 2.398 47 V HA 0.661 4.781 4.120 -0.000 0.000 0.286 47 V C 0.221 176.325 176.094 0.017 0.000 1.026 47 V CA -0.107 62.196 62.300 0.004 0.000 0.868 47 V CB 1.289 33.113 31.823 0.002 0.000 0.982 47 V HN 1.520 nan 8.190 nan 0.000 0.443 48 V N 2.585 122.519 119.914 0.034 0.000 3.001 48 V HA 1.068 5.188 4.120 -0.000 0.000 0.314 48 V C -0.322 175.812 176.094 0.067 0.000 1.099 48 V CA -0.492 61.835 62.300 0.045 0.000 0.989 48 V CB 2.116 33.965 31.823 0.044 0.000 1.040 48 V HN 0.960 nan 8.190 nan 0.000 0.434 49 S N 1.012 116.747 115.700 0.059 0.000 2.596 49 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 49 S C -0.729 173.901 174.600 0.049 0.000 1.155 49 S CA -0.195 58.044 58.200 0.065 0.000 0.827 49 S CB 1.622 64.856 63.200 0.056 0.000 1.130 49 S HN 1.854 nan 8.310 nan 0.000 0.467 50 S N -0.657 115.072 115.700 0.049 0.000 2.564 50 S HA 0.530 5.000 4.470 -0.000 0.000 0.274 50 S C -0.863 173.757 174.600 0.034 0.000 1.124 50 S CA -0.558 57.662 58.200 0.033 0.000 0.869 50 S CB 1.621 64.835 63.200 0.022 0.000 1.105 50 S HN 0.677 nan 8.310 nan 0.000 0.472 51 D N 1.520 121.935 120.400 0.025 0.000 2.349 51 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 51 D C 0.075 176.388 176.300 0.022 0.000 1.029 51 D CA 0.692 54.706 54.000 0.023 0.000 0.879 51 D CB 0.269 41.080 40.800 0.017 0.000 0.906 51 D HN 0.589 nan 8.370 nan 0.000 0.528 52 E N 0.735 120.948 120.200 0.020 0.000 2.207 52 E HA 0.260 4.610 4.350 -0.000 0.000 0.270 52 E C 0.067 176.683 176.600 0.026 0.000 0.927 52 E CA -0.904 55.507 56.400 0.018 0.000 0.799 52 E CB 1.777 31.481 29.700 0.006 0.000 1.172 52 E HN -0.197 nan 8.360 nan 0.000 0.404 53 K N 2.088 122.507 120.400 0.033 0.000 2.436 53 K HA 0.111 4.431 4.320 -0.000 0.000 0.275 53 K C 0.285 176.900 176.600 0.024 0.000 0.999 53 K CA 0.029 56.346 56.287 0.050 0.000 0.980 53 K CB 0.490 33.024 32.500 0.057 0.000 0.919 53 K HN 0.463 nan 8.250 nan 0.000 0.484 54 Q N 0.797 120.604 119.800 0.013 0.000 2.418 54 Q HA 0.244 4.584 4.340 -0.000 0.000 0.276 54 Q C -0.863 175.112 176.000 -0.042 0.000 1.081 54 Q CA -0.710 55.049 55.803 -0.074 0.000 0.864 54 Q CB 1.448 30.042 28.738 -0.240 0.000 1.384 54 Q HN 0.448 nan 8.270 nan 0.000 0.467 55 D N 0.152 120.521 120.400 -0.052 0.000 2.460 55 D HA 0.243 4.883 4.640 -0.000 0.000 0.232 55 D C -0.097 176.212 176.300 0.016 0.000 1.079 55 D CA -0.380 53.650 54.000 0.049 0.000 0.864 55 D CB 0.052 40.901 40.800 0.082 0.000 1.048 55 D HN 0.286 nan 8.370 nan 0.000 0.523 56 F N 1.341 121.349 119.950 0.098 0.000 2.365 56 F HA -0.106 4.421 4.527 0.000 0.000 0.300 56 F C 2.377 178.227 175.800 0.083 0.000 1.090 56 F CA 0.842 58.895 58.000 0.088 0.000 1.408 56 F CB -0.083 38.954 39.000 0.061 0.000 1.060 56 F HN 0.335 nan 8.300 nan 0.000 0.534 57 T N -0.959 113.730 114.554 0.226 0.000 2.708 57 T HA -0.275 4.075 4.350 -0.000 0.000 0.266 57 T C 1.670 176.460 174.700 0.150 0.000 1.037 57 T CA 1.660 63.858 62.100 0.165 0.000 1.146 57 T CB -0.693 68.257 68.868 0.137 0.000 0.865 57 T HN 0.335 nan 8.240 nan 0.000 0.435 58 Y N 1.985 122.303 120.300 0.031 0.000 2.145 58 Y HA -0.039 4.511 4.550 0.000 0.000 0.286 58 Y C 2.005 177.899 175.900 -0.011 0.000 1.145 58 Y CA 0.977 59.074 58.100 -0.004 0.000 1.148 58 Y CB -0.694 37.744 38.460 -0.037 0.000 0.981 58 Y HN 0.117 nan 8.280 nan 0.000 0.507 59 L N -0.157 120.950 121.223 -0.194 0.000 2.083 59 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 59 L C 2.771 179.643 176.870 0.003 0.000 1.083 59 L CA 1.723 56.425 54.840 -0.230 0.000 0.752 59 L CB -0.594 41.402 42.059 -0.105 0.000 0.899 59 L HN 0.138 nan 8.230 nan 0.000 0.433 60 R N 0.223 120.776 120.500 0.088 0.000 2.073 60 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 60 R C 2.212 178.554 176.300 0.070 0.000 1.134 60 R CA 1.714 57.898 56.100 0.141 0.000 0.952 60 R CB -0.078 30.306 30.300 0.139 0.000 0.850 60 R HN 0.345 nan 8.270 nan 0.000 0.433 61 N N 0.567 119.263 118.700 -0.008 0.000 2.084 61 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 61 N C 1.595 177.050 175.510 -0.092 0.000 1.030 61 N CA 1.480 54.513 53.050 -0.029 0.000 0.849 61 N CB -0.283 38.196 38.487 -0.012 0.000 1.012 61 N HN 0.280 nan 8.380 nan 0.000 0.423 62 E N -0.032 119.989 120.200 -0.298 0.000 2.077 62 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 62 E C 1.713 178.185 176.600 -0.213 0.000 0.989 62 E CA 1.089 57.255 56.400 -0.391 0.000 0.800 62 E CB -0.354 28.824 29.700 -0.871 0.000 0.746 62 E HN 0.368 nan 8.360 nan 0.000 0.452 63 F N 0.707 120.607 119.950 -0.083 0.000 2.186 63 F HA -0.077 4.450 4.527 0.000 0.000 0.299 63 F C 2.482 178.330 175.800 0.080 0.000 1.090 63 F CA 1.452 59.472 58.000 0.033 0.000 1.307 63 F CB -0.083 38.925 39.000 0.013 0.000 1.019 63 F HN 0.167 nan 8.300 nan 0.000 0.489 64 E N 0.570 120.893 120.200 0.205 0.000 2.072 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 64 E C 2.286 178.941 176.600 0.091 0.000 0.985 64 E CA 1.060 57.535 56.400 0.125 0.000 0.801 64 E CB -0.158 29.590 29.700 0.081 0.000 0.750 64 E HN 0.316 nan 8.360 nan 0.000 0.452 65 A N 0.620 123.484 122.820 0.073 0.000 1.902 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 65 A C 2.020 179.650 177.584 0.077 0.000 1.181 65 A CA 1.316 53.386 52.037 0.054 0.000 0.623 65 A CB -0.909 18.113 19.000 0.036 0.000 0.818 65 A HN 0.524 nan 8.150 nan 0.000 0.443 66 F N 1.239 121.183 119.950 -0.010 0.000 2.102 66 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 66 F C 2.332 178.162 175.800 0.050 0.000 1.105 66 F CA 1.422 59.426 58.000 0.007 0.000 1.239 66 F CB -0.838 38.153 39.000 -0.016 0.000 0.991 66 F HN 0.210 nan 8.300 nan 0.000 0.474 67 G N -0.149 108.678 108.800 0.045 0.000 2.513 67 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 67 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 67 G C 1.503 176.332 174.900 -0.118 0.000 1.160 67 G CA 1.149 46.229 45.100 -0.034 0.000 0.767 67 G HN 0.507 nan 8.290 nan 0.000 0.571 68 Q N -0.140 119.616 119.800 -0.074 0.000 2.181 68 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 68 Q C 2.903 178.833 176.000 -0.117 0.000 0.980 68 Q CA 1.776 57.538 55.803 -0.069 0.000 0.862 68 Q CB -0.418 28.301 28.738 -0.031 0.000 0.905 68 Q HN 0.704 nan 8.270 nan 0.000 0.429 69 T N -1.435 112.998 114.554 -0.201 0.000 2.915 69 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 69 T C 1.540 176.104 174.700 -0.227 0.000 1.071 69 T CA 0.766 62.739 62.100 -0.212 0.000 1.132 69 T CB -0.031 68.685 68.868 -0.252 0.000 0.878 69 T HN 0.188 nan 8.240 nan 0.000 0.479 70 L N 0.365 121.416 121.223 -0.287 0.000 2.640 70 L HA 0.380 4.720 4.340 -0.000 0.000 0.230 70 L C 0.041 176.856 176.870 -0.091 0.000 1.123 70 L CA -0.212 54.509 54.840 -0.199 0.000 0.900 70 L CB -0.625 41.281 42.059 -0.255 0.000 1.146 70 L HN 0.316 nan 8.230 nan 0.000 0.484 71 N N -0.165 118.491 118.700 -0.074 0.000 2.758 71 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 71 N C -0.478 175.035 175.510 0.006 0.000 1.076 71 N CA 0.599 53.635 53.050 -0.024 0.000 0.696 71 N CB -1.201 37.280 38.487 -0.009 0.000 0.979 71 N HN 0.287 nan 8.380 nan 0.000 0.550 72 V N -3.708 116.205 119.914 -0.002 0.000 3.040 72 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 72 V C -0.201 175.908 176.094 0.025 0.000 1.115 72 V CA -1.064 61.256 62.300 0.032 0.000 0.998 72 V CB 2.422 34.285 31.823 0.067 0.000 1.042 72 V HN 0.042 nan 8.190 nan 0.000 0.433 73 K N 2.608 123.022 120.400 0.023 0.000 2.240 73 K HA 0.709 5.029 4.320 -0.000 0.000 0.271 73 K C -1.059 175.556 176.600 0.025 0.000 1.018 73 K CA -0.465 55.832 56.287 0.017 0.000 0.874 73 K CB 0.784 33.279 32.500 -0.009 0.000 1.098 73 K HN 0.796 nan 8.250 nan 0.000 0.458 74 I N 4.077 124.679 120.570 0.052 0.000 2.378 74 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 74 I C -0.156 175.974 176.117 0.022 0.000 0.992 74 I CA -0.739 60.587 61.300 0.044 0.000 1.154 74 I CB 1.645 39.719 38.000 0.124 0.000 1.315 74 I HN 0.521 nan 8.210 nan 0.000 0.448 75 N N 6.899 125.582 118.700 -0.028 0.000 2.361 75 N HA 0.597 5.337 4.740 -0.000 0.000 0.302 75 N C -1.244 174.233 175.510 -0.056 0.000 1.074 75 N CA -0.533 52.508 53.050 -0.016 0.000 0.850 75 N CB 3.241 41.720 38.487 -0.012 0.000 1.228 75 N HN 0.496 nan 8.380 nan 0.000 0.491 76 I N 1.443 122.012 120.570 -0.001 0.000 2.545 76 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 76 I C -1.350 174.827 176.117 0.100 0.000 1.040 76 I CA -0.595 60.719 61.300 0.023 0.000 1.068 76 I CB 1.979 39.997 38.000 0.031 0.000 1.251 76 I HN 0.410 nan 8.210 nan 0.000 0.424 77 Q N 5.298 125.150 119.800 0.087 0.000 2.310 77 Q HA 0.364 4.704 4.340 -0.000 0.000 0.270 77 Q C -1.049 174.917 176.000 -0.057 0.000 1.025 77 Q CA -0.333 55.473 55.803 0.005 0.000 0.772 77 Q CB 1.980 30.750 28.738 0.052 0.000 1.253 77 Q HN 0.665 nan 8.270 nan 0.000 0.450 78 S N 2.794 118.219 115.700 -0.458 0.000 2.549 78 S HA 0.340 4.810 4.470 -0.000 0.000 0.286 78 S C 0.919 175.392 174.600 -0.213 0.000 1.314 78 S CA 0.464 58.284 58.200 -0.633 0.000 1.062 78 S CB 0.501 62.954 63.200 -1.245 0.000 0.865 78 S HN 0.803 nan 8.310 nan 0.000 0.498 79 A N 4.832 127.651 122.820 -0.002 0.000 2.121 79 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 79 A C 2.309 179.927 177.584 0.056 0.000 1.154 79 A CA 1.417 53.556 52.037 0.171 0.000 0.679 79 A CB -1.108 17.998 19.000 0.176 0.000 0.795 79 A HN 1.212 nan 8.150 nan 0.000 0.458 80 A N 1.035 123.809 122.820 -0.076 0.000 1.986 80 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 80 A C 2.079 179.579 177.584 -0.140 0.000 1.171 80 A CA 1.617 53.603 52.037 -0.085 0.000 0.640 80 A CB -0.898 18.044 19.000 -0.097 0.000 0.811 80 A HN 1.112 nan 8.150 nan 0.000 0.451 81 I N -4.335 116.048 120.570 -0.312 0.000 2.361 81 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 81 I C 1.735 177.595 176.117 -0.429 0.000 1.133 81 I CA 1.641 62.684 61.300 -0.428 0.000 1.413 81 I CB -0.466 37.161 38.000 -0.621 0.000 1.073 81 I HN 0.135 nan 8.210 nan 0.000 0.424 82 F N 1.167 121.105 119.950 -0.020 0.000 2.797 82 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 82 F C 2.148 177.937 175.800 -0.018 0.000 1.130 82 F CA 0.268 58.259 58.000 -0.015 0.000 1.387 82 F CB -0.361 38.627 39.000 -0.020 0.000 1.107 82 F HN 0.111 nan 8.300 nan 0.000 0.577 83 E N 0.229 120.478 120.200 0.082 0.000 2.367 83 E HA 0.292 4.642 4.350 -0.000 0.000 0.204 83 E C 1.369 177.950 176.600 -0.032 0.000 0.840 83 E CA 0.395 56.817 56.400 0.036 0.000 1.051 83 E CB -0.365 29.352 29.700 0.029 0.000 1.051 83 E HN 0.166 nan 8.360 nan 0.000 0.509 86 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 86 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 86 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 86 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 86 Y HN 0.000 nan 8.280 nan 0.000 0.758