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 1utv_1_L DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.046 0.000 0.000 5 T CA 0.000 62.123 62.100 0.039 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.845 120.578 118.700 0.054 0.000 2.230 6 N HA 0.205 4.944 4.740 -0.002 0.000 0.202 6 N C 0.729 176.296 175.510 0.095 0.000 1.119 6 N CA 0.259 53.348 53.050 0.066 0.000 0.851 6 N CB 0.429 38.945 38.487 0.050 0.000 0.990 6 N HN 0.616 nan 8.380 nan 0.000 0.497 7 S N -0.484 115.282 115.700 0.110 0.000 2.589 7 S HA 0.048 4.517 4.470 -0.002 0.000 0.265 7 S C 0.136 174.857 174.600 0.202 0.000 1.342 7 S CA -0.619 57.667 58.200 0.143 0.000 1.005 7 S CB 1.126 64.424 63.200 0.163 0.000 0.909 7 S HN 0.059 nan 8.310 nan 0.000 0.555 8 D N 0.517 121.041 120.400 0.208 0.000 2.361 8 D HA 0.403 5.042 4.640 -0.002 0.000 0.239 8 D C -0.179 176.260 176.300 0.232 0.000 1.200 8 D CA -0.037 54.073 54.000 0.183 0.000 0.915 8 D CB 0.280 41.127 40.800 0.079 0.000 1.170 8 D HN 0.536 nan 8.370 nan 0.000 0.444 9 F N -1.201 118.747 119.950 -0.002 0.000 2.620 9 F HA 0.676 5.202 4.527 -0.001 0.000 0.320 9 F C -1.086 174.640 175.800 -0.124 0.000 1.069 9 F CA -1.127 56.812 58.000 -0.101 0.000 0.953 9 F CB 0.829 39.785 39.000 -0.072 0.000 1.322 9 F HN -0.000 nan 8.300 nan 0.000 0.479 10 V N 2.129 122.006 119.914 -0.062 0.000 2.628 10 V HA 0.558 4.678 4.120 -0.002 0.000 0.306 10 V C -0.645 175.500 176.094 0.084 0.000 1.045 10 V CA -0.935 61.305 62.300 -0.101 0.000 0.905 10 V CB 1.781 33.504 31.823 -0.167 0.000 0.997 10 V HN 0.746 nan 8.190 nan 0.000 0.436 11 V N 5.860 125.814 119.914 0.066 0.000 2.370 11 V HA 0.514 4.633 4.120 -0.002 0.000 0.283 11 V C -0.393 175.734 176.094 0.054 0.000 1.023 11 V CA -0.276 62.092 62.300 0.112 0.000 0.857 11 V CB 1.356 33.270 31.823 0.150 0.000 0.985 11 V HN 0.668 nan 8.190 nan 0.000 0.443 12 I N 5.161 125.760 120.570 0.048 0.000 2.418 12 I HA 0.462 4.631 4.170 -0.002 0.000 0.287 12 I C -0.072 176.080 176.117 0.058 0.000 1.008 12 I CA -0.283 61.040 61.300 0.038 0.000 1.104 12 I CB 1.620 39.623 38.000 0.006 0.000 1.264 12 I HN 0.417 nan 8.210 nan 0.000 0.438 13 K N 5.527 125.983 120.400 0.093 0.000 2.339 13 K HA 0.702 5.021 4.320 -0.002 0.000 0.264 13 K C -0.443 176.198 176.600 0.069 0.000 0.986 13 K CA -0.624 55.713 56.287 0.084 0.000 0.866 13 K CB 1.394 33.961 32.500 0.112 0.000 1.103 13 K HN 0.754 nan 8.250 nan 0.000 0.441 14 A N 5.212 128.054 122.820 0.037 0.000 2.524 14 A HA 0.127 4.446 4.320 -0.002 0.000 0.250 14 A C 0.706 178.306 177.584 0.026 0.000 1.078 14 A CA 0.030 52.083 52.037 0.027 0.000 0.761 14 A CB -0.023 18.983 19.000 0.011 0.000 1.012 14 A HN 0.922 nan 8.150 nan 0.000 0.500 15 L N 1.527 122.769 121.223 0.032 0.000 2.640 15 L HA 0.214 4.553 4.340 -0.002 0.000 0.230 15 L C 0.844 177.722 176.870 0.014 0.000 1.123 15 L CA 0.301 55.156 54.840 0.025 0.000 0.900 15 L CB -0.352 41.734 42.059 0.044 0.000 1.146 15 L HN 0.968 nan 8.230 nan 0.000 0.484 16 E N -2.163 118.043 120.200 0.011 0.000 2.445 16 E HA 0.271 4.620 4.350 -0.002 0.000 0.279 16 E C -1.495 175.106 176.600 0.002 0.000 1.018 16 E CA -0.978 55.425 56.400 0.005 0.000 0.816 16 E CB 1.094 30.798 29.700 0.006 0.000 1.356 16 E HN -0.237 nan 8.360 nan 0.000 0.462 17 D N -0.043 120.357 120.400 -0.001 0.000 2.382 17 D HA 0.326 4.966 4.640 -0.002 0.000 0.240 17 D C 0.902 177.199 176.300 -0.006 0.000 1.146 17 D CA 1.745 55.743 54.000 -0.003 0.000 0.897 17 D CB 0.976 41.774 40.800 -0.003 0.000 1.197 17 D HN 0.842 nan 8.370 nan 0.000 0.432 18 G N 0.522 109.316 108.800 -0.009 0.000 2.176 18 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.252 18 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.252 18 G C 0.311 175.199 174.900 -0.019 0.000 1.024 18 G CA 0.075 45.166 45.100 -0.014 0.000 0.755 18 G HN 0.464 nan 8.290 nan 0.000 0.507 19 V N 1.038 120.942 119.914 -0.017 0.000 2.655 19 V HA 0.217 4.336 4.120 -0.002 0.000 0.300 19 V C 0.472 176.542 176.094 -0.040 0.000 1.044 19 V CA -0.168 62.118 62.300 -0.023 0.000 1.095 19 V CB 1.086 32.901 31.823 -0.013 0.000 0.952 19 V HN 0.445 nan 8.190 nan 0.000 0.485 20 N N 3.454 122.120 118.700 -0.057 0.000 2.372 20 N HA 0.413 5.152 4.740 -0.002 0.000 0.285 20 N C -0.972 174.473 175.510 -0.108 0.000 1.008 20 N CA -0.367 52.630 53.050 -0.088 0.000 0.880 20 N CB 2.185 40.611 38.487 -0.102 0.000 1.239 20 N HN 0.351 nan 8.380 nan 0.000 0.484 21 V N 4.004 123.853 119.914 -0.110 0.000 2.328 21 V HA 0.439 4.558 4.120 -0.002 0.000 0.278 21 V C 0.332 176.328 176.094 -0.162 0.000 1.021 21 V CA -0.562 61.671 62.300 -0.112 0.000 0.838 21 V CB 0.668 32.453 31.823 -0.063 0.000 0.999 21 V HN 0.489 nan 8.190 nan 0.000 0.447 22 I N 4.136 124.566 120.570 -0.233 0.000 2.354 22 I HA 0.538 4.708 4.170 -0.002 0.000 0.292 22 I C 0.913 176.859 176.117 -0.286 0.000 0.989 22 I CA -0.294 60.791 61.300 -0.357 0.000 1.188 22 I CB 1.717 39.315 38.000 -0.670 0.000 1.342 22 I HN 0.666 nan 8.210 nan 0.000 0.457 23 G N 6.839 115.463 108.800 -0.293 0.000 2.325 23 G HA2 0.574 4.533 3.960 -0.002 0.000 0.298 23 G HA3 0.574 4.533 3.960 -0.002 0.000 0.298 23 G C -0.780 174.017 174.900 -0.171 0.000 1.134 23 G CA -0.357 44.602 45.100 -0.236 0.000 0.876 23 G HN 0.289 nan 8.290 nan 0.000 0.452 24 L N 2.000 123.297 121.223 0.123 0.000 2.307 24 L HA 0.386 4.725 4.340 -0.002 0.000 0.282 24 L C 1.264 178.364 176.870 0.383 0.000 1.051 24 L CA -0.498 54.513 54.840 0.285 0.000 0.804 24 L CB 1.644 43.859 42.059 0.261 0.000 1.197 24 L HN 0.664 nan 8.230 nan 0.000 0.431 25 T N 0.195 114.986 114.554 0.395 0.000 2.928 25 T HA 0.173 4.522 4.350 -0.002 0.000 0.305 25 T C 0.315 175.114 174.700 0.164 0.000 1.035 25 T CA -0.599 61.666 62.100 0.275 0.000 1.145 25 T CB 0.339 69.327 68.868 0.200 0.000 0.963 25 T HN 0.583 nan 8.240 nan 0.000 0.545 26 R N 1.711 122.274 120.500 0.106 0.000 2.438 26 R HA 0.529 4.868 4.340 -0.002 0.000 0.287 26 R C 0.634 176.946 176.300 0.020 0.000 1.077 26 R CA 0.711 56.840 56.100 0.048 0.000 1.034 26 R CB -0.276 30.027 30.300 0.005 0.000 0.993 26 R HN 1.168 nan 8.270 nan 0.000 0.459 27 G N 1.329 110.138 108.800 0.016 0.000 2.346 27 G HA2 0.060 4.019 3.960 -0.002 0.000 0.294 27 G HA3 0.060 4.019 3.960 -0.002 0.000 0.294 27 G C 0.023 174.931 174.900 0.013 0.000 1.294 27 G CA -0.232 44.871 45.100 0.004 0.000 0.962 27 G HN 0.664 nan 8.290 nan 0.000 0.508 28 A N -0.941 121.884 122.820 0.008 0.000 2.024 28 A HA 0.205 4.524 4.320 -0.002 0.000 0.220 28 A C 0.852 178.446 177.584 0.017 0.000 1.164 28 A CA 2.333 54.376 52.037 0.010 0.000 0.643 28 A CB -0.363 18.640 19.000 0.005 0.000 0.806 28 A HN 0.596 nan 8.150 nan 0.000 0.451 29 D N -0.665 119.750 120.400 0.024 0.000 2.198 29 D HA 0.489 5.128 4.640 -0.002 0.000 0.247 29 D C -0.879 175.451 176.300 0.050 0.000 1.010 29 D CA 0.198 54.216 54.000 0.030 0.000 0.880 29 D CB 1.485 42.302 40.800 0.028 0.000 1.209 29 D HN -0.030 nan 8.370 nan 0.000 0.451 30 T N 1.961 116.545 114.554 0.049 0.000 2.864 30 T HA 0.541 4.890 4.350 -0.002 0.000 0.299 30 T C 0.007 174.742 174.700 0.058 0.000 1.011 30 T CA -0.902 61.244 62.100 0.078 0.000 0.975 30 T CB 1.067 69.979 68.868 0.073 0.000 0.962 30 T HN 0.401 nan 8.240 nan 0.000 0.448 31 R N 1.062 121.625 120.500 0.104 0.000 2.764 31 R HA 0.688 5.027 4.340 -0.002 0.000 0.270 31 R C -1.540 174.907 176.300 0.245 0.000 1.014 31 R CA -1.054 55.072 56.100 0.044 0.000 0.904 31 R CB 0.842 31.147 30.300 0.009 0.000 1.236 31 R HN 0.171 nan 8.270 nan 0.000 0.466 32 F N 2.246 122.227 119.950 0.050 0.000 2.467 32 F HA 0.219 4.745 4.527 -0.002 0.000 0.362 32 F C 1.357 177.184 175.800 0.044 0.000 1.090 32 F CA -0.743 57.262 58.000 0.008 0.000 1.202 32 F CB 0.632 39.614 39.000 -0.030 0.000 1.113 32 F HN 0.814 nan 8.300 nan 0.000 0.541 33 H N -0.753 118.470 119.070 0.255 0.000 2.750 33 H HA 0.258 4.813 4.556 -0.002 0.000 0.263 33 H C -0.323 175.128 175.328 0.206 0.000 0.964 33 H CA 0.209 56.369 56.048 0.187 0.000 1.205 33 H CB 0.234 30.092 29.762 0.160 0.000 1.454 33 H HN 0.579 nan 8.280 nan 0.000 0.503 34 H N -0.298 118.576 119.070 -0.327 0.000 3.085 34 H HA 0.491 5.046 4.556 -0.002 0.000 0.356 34 H C -1.683 173.531 175.328 -0.189 0.000 1.178 34 H CA -0.680 55.272 56.048 -0.159 0.000 1.214 34 H CB 2.059 31.770 29.762 -0.086 0.000 1.881 34 H HN 0.165 nan 8.280 nan 0.000 0.538 35 S N 3.520 118.769 115.700 -0.752 0.000 2.707 35 S HA 0.311 4.780 4.470 -0.002 0.000 0.312 35 S C -1.107 173.090 174.600 -0.672 0.000 1.116 35 S CA -0.721 57.153 58.200 -0.542 0.000 1.078 35 S CB 0.842 63.868 63.200 -0.291 0.000 0.997 35 S HN 0.640 nan 8.310 nan 0.000 0.477 36 E N 3.586 123.562 120.200 -0.374 0.000 2.130 36 E HA 0.283 4.632 4.350 -0.002 0.000 0.284 36 E C -0.477 176.072 176.600 -0.085 0.000 1.018 36 E CA -0.304 56.027 56.400 -0.115 0.000 0.817 36 E CB 0.728 30.495 29.700 0.111 0.000 1.078 36 E HN 0.556 nan 8.360 nan 0.000 0.396 37 K N 4.951 125.310 120.400 -0.068 0.000 2.234 37 K HA 0.320 4.639 4.320 -0.002 0.000 0.282 37 K C -0.924 175.664 176.600 -0.021 0.000 1.039 37 K CA -0.451 55.808 56.287 -0.047 0.000 0.928 37 K CB 0.464 32.938 32.500 -0.044 0.000 1.039 37 K HN 0.562 nan 8.250 nan 0.000 0.470 38 L N 3.810 125.022 121.223 -0.018 0.000 2.362 38 L HA 0.350 4.689 4.340 -0.002 0.000 0.275 38 L C -0.275 176.591 176.870 -0.007 0.000 0.998 38 L CA -1.010 53.825 54.840 -0.008 0.000 0.820 38 L CB 1.837 43.894 42.059 -0.004 0.000 1.270 38 L HN 0.648 nan 8.230 nan 0.000 0.415 39 D N 1.517 121.915 120.400 -0.004 0.000 2.432 39 D HA 0.160 4.799 4.640 -0.002 0.000 0.258 39 D C -0.159 176.140 176.300 -0.001 0.000 1.146 39 D CA -0.580 53.418 54.000 -0.003 0.000 1.015 39 D CB 1.190 41.988 40.800 -0.003 0.000 1.107 39 D HN 0.285 nan 8.370 nan 0.000 0.529 40 K N -0.112 120.287 120.400 -0.001 0.000 2.472 40 K HA 0.168 4.487 4.320 -0.002 0.000 0.280 40 K C 0.842 177.440 176.600 -0.002 0.000 1.028 40 K CA 0.893 57.180 56.287 -0.001 0.000 1.045 40 K CB -0.093 32.406 32.500 -0.002 0.000 0.902 40 K HN 0.606 nan 8.250 nan 0.000 0.478 41 G N 2.890 111.689 108.800 -0.001 0.000 2.199 41 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.254 41 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.254 41 G C -0.337 174.563 174.900 -0.001 0.000 0.982 41 G CA 0.288 45.385 45.100 -0.005 0.000 0.632 41 G HN 0.697 nan 8.290 nan 0.000 0.529 42 E N -0.076 120.125 120.200 0.002 0.000 2.373 42 E HA 0.509 4.859 4.350 -0.002 0.000 0.263 42 E C -0.208 176.399 176.600 0.011 0.000 1.073 42 E CA -0.372 56.030 56.400 0.004 0.000 0.894 42 E CB 2.060 31.762 29.700 0.003 0.000 1.008 42 E HN 0.153 nan 8.360 nan 0.000 0.420 43 V N 3.009 122.929 119.914 0.011 0.000 2.540 43 V HA 0.279 4.398 4.120 -0.002 0.000 0.302 43 V C -0.755 175.347 176.094 0.014 0.000 1.035 43 V CA -0.858 61.454 62.300 0.020 0.000 0.873 43 V CB 1.479 33.316 31.823 0.024 0.000 0.992 43 V HN 0.432 nan 8.190 nan 0.000 0.428 44 L N 6.405 127.638 121.223 0.018 0.000 2.313 44 L HA 0.695 5.034 4.340 -0.002 0.000 0.283 44 L C -0.757 176.125 176.870 0.020 0.000 1.013 44 L CA 0.055 54.901 54.840 0.010 0.000 0.816 44 L CB 1.401 43.464 42.059 0.006 0.000 1.236 44 L HN 0.574 nan 8.230 nan 0.000 0.419 45 I N 5.524 126.097 120.570 0.005 0.000 2.354 45 I HA 0.711 4.880 4.170 -0.002 0.000 0.286 45 I C -0.225 175.890 176.117 -0.004 0.000 1.007 45 I CA -0.176 61.138 61.300 0.022 0.000 1.167 45 I CB 1.546 39.513 38.000 -0.056 0.000 1.320 45 I HN 0.714 nan 8.210 nan 0.000 0.458 46 A N 5.991 128.830 122.820 0.031 0.000 2.374 46 A HA 0.665 4.985 4.320 -0.002 0.000 0.305 46 A C -0.642 176.917 177.584 -0.041 0.000 1.053 46 A CA -0.628 51.395 52.037 -0.025 0.000 0.726 46 A CB 1.133 20.098 19.000 -0.059 0.000 1.229 46 A HN 0.653 nan 8.150 nan 0.000 0.431 47 Q N 0.631 120.417 119.800 -0.022 0.000 2.312 47 Q HA 0.452 4.791 4.340 -0.002 0.000 0.236 47 Q C -1.094 174.840 176.000 -0.111 0.000 0.965 47 Q CA -0.224 55.581 55.803 0.002 0.000 0.894 47 Q CB 0.931 29.713 28.738 0.074 0.000 1.225 47 Q HN 0.650 nan 8.270 nan 0.000 0.478 48 F N 0.873 120.877 119.950 0.091 0.000 2.429 48 F HA 0.201 4.728 4.527 -0.001 0.000 0.348 48 F C 1.003 176.845 175.800 0.069 0.000 1.109 48 F CA 0.107 58.151 58.000 0.073 0.000 1.232 48 F CB 0.865 39.896 39.000 0.052 0.000 1.157 48 F HN 0.479 nan 8.300 nan 0.000 0.564 49 T N -2.066 112.649 114.554 0.267 0.000 2.778 49 T HA 0.266 4.615 4.350 -0.002 0.000 0.293 49 T C 0.671 175.436 174.700 0.108 0.000 1.144 49 T CA -0.639 61.558 62.100 0.162 0.000 1.010 49 T CB 1.422 70.379 68.868 0.149 0.000 1.325 49 T HN 0.643 nan 8.240 nan 0.000 0.515 50 E N 0.328 120.559 120.200 0.052 0.000 2.209 50 E HA -0.270 4.079 4.350 -0.002 0.000 0.196 50 E C 1.177 177.649 176.600 -0.213 0.000 0.993 50 E CA 1.768 58.122 56.400 -0.077 0.000 0.819 50 E CB -0.552 29.075 29.700 -0.123 0.000 0.745 50 E HN 0.826 nan 8.360 nan 0.000 0.477 51 H N -0.051 119.014 119.070 -0.008 0.000 2.562 51 H HA 0.201 4.757 4.556 -0.001 0.000 0.267 51 H C -0.119 175.196 175.328 -0.022 0.000 0.959 51 H CA 1.102 57.102 56.048 -0.081 0.000 1.204 51 H CB 0.959 30.596 29.762 -0.209 0.000 1.430 51 H HN -0.028 nan 8.280 nan 0.000 0.545 52 T N -0.122 114.559 114.554 0.211 0.000 2.892 52 T HA 0.181 4.530 4.350 -0.002 0.000 0.311 52 T C 0.453 175.365 174.700 0.352 0.000 1.033 52 T CA -0.442 61.861 62.100 0.338 0.000 0.991 52 T CB 1.251 70.340 68.868 0.369 0.000 0.981 52 T HN 0.273 nan 8.240 nan 0.000 0.457 53 S N 1.000 116.870 115.700 0.283 0.000 2.539 53 S HA 0.653 5.122 4.470 -0.002 0.000 0.221 53 S C 0.538 175.246 174.600 0.180 0.000 0.987 53 S CA -0.341 57.968 58.200 0.181 0.000 0.929 53 S CB 0.458 63.684 63.200 0.044 0.000 0.832 53 S HN 0.847 nan 8.310 nan 0.000 0.492 54 A N 0.855 123.885 122.820 0.349 0.000 2.574 54 A HA 0.787 5.106 4.320 -0.002 0.000 0.297 54 A C -1.413 176.353 177.584 0.304 0.000 1.062 54 A CA -0.756 51.495 52.037 0.358 0.000 0.686 54 A CB 1.065 20.175 19.000 0.183 0.000 1.285 54 A HN 0.381 nan 8.150 nan 0.000 0.403 55 I N 1.323 122.036 120.570 0.238 0.000 2.499 55 I HA 0.405 4.574 4.170 -0.002 0.000 0.288 55 I C -0.250 175.864 176.117 -0.004 0.000 1.048 55 I CA -0.483 60.843 61.300 0.042 0.000 1.062 55 I CB 2.222 40.179 38.000 -0.071 0.000 1.238 55 I HN 0.685 nan 8.210 nan 0.000 0.426 56 K N 5.676 126.016 120.400 -0.100 0.000 2.182 56 K HA 0.707 5.026 4.320 -0.002 0.000 0.262 56 K C -1.449 175.071 176.600 -0.133 0.000 0.957 56 K CA -0.523 55.692 56.287 -0.120 0.000 0.842 56 K CB 1.904 34.280 32.500 -0.207 0.000 1.099 56 K HN 0.390 nan 8.250 nan 0.000 0.438 57 V N 4.883 124.746 119.914 -0.085 0.000 2.448 57 V HA 0.457 4.576 4.120 -0.002 0.000 0.295 57 V C -0.296 175.762 176.094 -0.061 0.000 1.025 57 V CA -0.822 61.434 62.300 -0.074 0.000 0.859 57 V CB 1.458 33.251 31.823 -0.050 0.000 0.988 57 V HN 0.746 nan 8.190 nan 0.000 0.431 58 R N 2.812 123.273 120.500 -0.065 0.000 2.480 58 R HA 0.709 5.048 4.340 -0.002 0.000 0.306 58 R C 0.190 176.471 176.300 -0.031 0.000 0.958 58 R CA 0.170 56.243 56.100 -0.045 0.000 0.861 58 R CB 1.903 32.170 30.300 -0.054 0.000 1.171 58 R HN 1.130 nan 8.270 nan 0.000 0.445 59 G N 2.258 111.048 108.800 -0.017 0.000 2.541 59 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.686 59 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.686 59 G C -1.249 173.650 174.900 -0.001 0.000 1.286 59 G CA -0.945 44.150 45.100 -0.008 0.000 0.894 59 G HN 0.484 nan 8.290 nan 0.000 0.575 60 K N 0.350 120.754 120.400 0.007 0.000 2.349 60 K HA 0.591 4.910 4.320 -0.002 0.000 0.289 60 K C 0.252 176.870 176.600 0.030 0.000 1.064 60 K CA 0.479 56.778 56.287 0.019 0.000 0.947 60 K CB 0.238 32.750 32.500 0.021 0.000 1.007 60 K HN 1.499 nan 8.250 nan 0.000 0.478 61 A N 4.337 127.181 122.820 0.041 0.000 2.594 61 A HA 0.312 4.631 4.320 -0.002 0.000 0.295 61 A C -2.169 175.475 177.584 0.100 0.000 1.071 61 A CA -0.716 51.358 52.037 0.062 0.000 0.685 61 A CB 0.844 19.861 19.000 0.029 0.000 1.285 61 A HN 0.707 nan 8.150 nan 0.000 0.405 62 Y N 1.572 121.869 120.300 -0.004 0.000 2.353 62 Y HA 0.689 5.239 4.550 -0.001 0.000 0.340 62 Y C -0.608 175.291 175.900 -0.002 0.000 0.972 62 Y CA -0.372 57.727 58.100 -0.001 0.000 1.157 62 Y CB 0.791 39.251 38.460 0.001 0.000 1.157 62 Y HN 0.525 nan 8.280 nan 0.000 0.495 63 I N 5.773 126.197 120.570 -0.242 0.000 2.509 63 I HA 0.359 4.528 4.170 -0.002 0.000 0.293 63 I C -0.906 175.088 176.117 -0.205 0.000 1.020 63 I CA -0.727 60.488 61.300 -0.140 0.000 1.088 63 I CB 1.995 39.934 38.000 -0.102 0.000 1.267 63 I HN 0.481 nan 8.210 nan 0.000 0.430 64 Q N 4.175 123.919 119.800 -0.094 0.000 2.337 64 Q HA 0.650 4.989 4.340 -0.002 0.000 0.266 64 Q C -0.544 175.380 176.000 -0.126 0.000 1.023 64 Q CA -0.765 54.981 55.803 -0.095 0.000 0.829 64 Q CB 2.699 31.432 28.738 -0.010 0.000 1.306 64 Q HN 0.777 nan 8.270 nan 0.000 0.449 65 T N -2.563 111.897 114.554 -0.156 0.000 2.804 65 T HA 0.336 4.686 4.350 -0.002 0.000 0.290 65 T C 0.612 175.155 174.700 -0.262 0.000 1.099 65 T CA -0.919 61.035 62.100 -0.244 0.000 1.011 65 T CB 1.386 70.131 68.868 -0.204 0.000 1.291 65 T HN 0.713 nan 8.240 nan 0.000 0.523 66 R N -0.339 119.934 120.500 -0.379 0.000 2.211 66 R HA -0.164 4.176 4.340 -0.002 0.000 0.240 66 R C 1.109 177.290 176.300 -0.198 0.000 1.144 66 R CA 1.702 57.606 56.100 -0.326 0.000 0.992 66 R CB -0.456 29.604 30.300 -0.400 0.000 0.869 66 R HN 0.703 nan 8.270 nan 0.000 0.462 67 H N -1.116 117.916 119.070 -0.064 0.000 2.539 67 H HA 0.315 4.870 4.556 -0.001 0.000 0.269 67 H C 1.043 176.342 175.328 -0.049 0.000 0.980 67 H CA 0.790 56.810 56.048 -0.046 0.000 1.152 67 H CB 0.764 30.504 29.762 -0.037 0.000 1.407 67 H HN 0.501 nan 8.280 nan 0.000 0.564 68 G N -0.124 108.689 108.800 0.021 0.000 2.342 68 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.220 68 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.220 68 G C -1.274 173.589 174.900 -0.062 0.000 1.243 68 G CA -0.368 44.725 45.100 -0.012 0.000 1.083 68 G HN 0.118 nan 8.290 nan 0.000 0.500 69 V N 0.543 120.402 119.914 -0.092 0.000 2.612 69 V HA 0.823 4.942 4.120 -0.002 0.000 0.301 69 V C 0.351 176.327 176.094 -0.196 0.000 1.046 69 V CA -0.111 62.062 62.300 -0.212 0.000 0.946 69 V CB 1.441 33.095 31.823 -0.282 0.000 1.003 69 V HN 0.961 nan 8.190 nan 0.000 0.459 70 I N 2.382 122.799 120.570 -0.255 0.000 3.006 70 I HA 0.544 4.713 4.170 -0.002 0.000 0.306 70 I C -0.965 175.023 176.117 -0.216 0.000 1.250 70 I CA -0.231 60.965 61.300 -0.174 0.000 0.996 70 I CB 2.658 40.604 38.000 -0.090 0.000 1.261 70 I HN 0.667 nan 8.210 nan 0.000 0.442 71 E N 3.067 123.192 120.200 -0.125 0.000 2.218 71 E HA 0.421 4.770 4.350 -0.002 0.000 0.263 71 E C -1.191 175.390 176.600 -0.032 0.000 0.879 71 E CA -0.667 55.687 56.400 -0.077 0.000 0.762 71 E CB 1.733 31.420 29.700 -0.021 0.000 1.166 71 E HN 0.595 nan 8.360 nan 0.000 0.415 72 S N 2.707 118.395 115.700 -0.020 0.000 2.584 72 S HA 0.377 4.846 4.470 -0.002 0.000 0.273 72 S C -0.052 174.551 174.600 0.005 0.000 1.311 72 S CA -0.755 57.440 58.200 -0.009 0.000 1.034 72 S CB 1.401 64.593 63.200 -0.012 0.000 0.939 72 S HN 0.443 nan 8.310 nan 0.000 0.513 73 E N 0.422 120.624 120.200 0.004 0.000 2.222 73 E HA 0.573 4.922 4.350 -0.002 0.000 0.267 73 E C 0.204 176.808 176.600 0.006 0.000 0.884 73 E CA -0.877 55.528 56.400 0.009 0.000 0.764 73 E CB 1.977 31.682 29.700 0.009 0.000 1.169 73 E HN 0.808 nan 8.360 nan 0.000 0.413 74 G N 0.000 108.804 108.800 0.007 0.000 5.446 74 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 74 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 74 G CA 0.000 45.103 45.100 0.004 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925