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 3huw_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRGH 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.549 174.600 -0.086 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 4 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 5 L N 2.568 123.754 121.223 -0.062 0.000 2.719 5 L HA -0.090 4.250 4.340 0.000 0.000 0.708 5 L C -0.056 176.835 176.870 0.035 0.000 1.102 5 L CA 0.834 55.657 54.840 -0.028 0.000 1.378 5 L CB -0.496 41.500 42.059 -0.105 0.000 2.051 5 L HN 0.672 nan 8.230 nan 0.000 0.945 6 K N 1.619 122.035 120.400 0.026 0.000 2.564 6 K HA 0.347 4.667 4.320 0.000 0.000 0.205 6 K C -0.014 176.604 176.600 0.029 0.000 1.053 6 K CA -0.330 55.976 56.287 0.031 0.000 1.072 6 K CB 0.599 33.109 32.500 0.016 0.000 0.822 6 K HN 0.373 nan 8.250 nan 0.000 0.497 7 K N 0.834 121.256 120.400 0.036 0.000 2.756 7 K HA 0.503 4.823 4.320 0.000 0.000 0.218 7 K C -0.568 176.060 176.600 0.047 0.000 1.057 7 K CA 0.541 56.847 56.287 0.031 0.000 1.056 7 K CB 1.037 33.550 32.500 0.021 0.000 1.235 7 K HN 0.522 nan 8.250 nan 0.000 0.547 8 G N -0.371 108.459 108.800 0.050 0.000 2.631 8 G HA2 -0.126 3.834 3.960 0.000 0.000 0.504 8 G HA3 -0.126 3.834 3.960 0.000 0.000 0.504 8 G C -0.912 174.047 174.900 0.097 0.000 1.306 8 G CA -0.510 44.626 45.100 0.059 0.000 0.897 8 G HN 0.359 nan 8.290 nan 0.000 0.520 9 V N 0.938 120.913 119.914 0.101 0.000 2.864 9 V HA 0.309 4.429 4.120 0.000 0.000 0.378 9 V C 1.210 177.333 176.094 0.049 0.000 1.346 9 V CA 1.013 63.395 62.300 0.138 0.000 1.328 9 V CB -0.619 31.208 31.823 0.006 0.000 1.361 9 V HN 2.170 nan 8.190 nan 0.000 0.641 10 F N -0.680 119.267 119.950 -0.004 0.000 3.127 10 F HA -0.314 4.213 4.527 0.000 0.000 0.284 10 F C 0.582 176.376 175.800 -0.010 0.000 0.839 10 F CA 1.088 59.086 58.000 -0.004 0.000 0.893 10 F CB -1.873 37.129 39.000 0.004 0.000 1.232 10 F HN 0.272 nan 8.300 nan 0.000 0.437 11 V N 2.812 122.456 119.914 -0.449 0.000 2.720 11 V HA 0.054 4.174 4.120 0.000 0.000 0.307 11 V C 0.639 176.606 176.094 -0.211 0.000 1.071 11 V CA -0.069 61.989 62.300 -0.403 0.000 1.199 11 V CB 0.276 31.915 31.823 -0.307 0.000 0.900 11 V HN 0.333 nan 8.190 nan 0.000 0.494 12 D N 4.159 124.432 120.400 -0.211 0.000 2.313 12 D HA 0.242 4.882 4.640 0.000 0.000 0.247 12 D C 0.729 176.857 176.300 -0.287 0.000 1.094 12 D CA 0.356 54.207 54.000 -0.248 0.000 0.925 12 D CB 1.604 42.207 40.800 -0.329 0.000 1.188 12 D HN 0.851 nan 8.370 nan 0.000 0.430 13 D N -0.139 120.080 120.400 -0.302 0.000 2.077 13 D HA -0.234 4.406 4.640 0.000 0.000 0.196 13 D C 1.592 177.801 176.300 -0.150 0.000 0.986 13 D CA 1.326 55.214 54.000 -0.187 0.000 0.829 13 D CB -0.624 40.125 40.800 -0.084 0.000 0.983 13 D HN 0.551 nan 8.370 nan 0.000 0.453 14 H N 0.697 119.771 119.070 0.006 0.000 2.520 14 H HA -0.087 4.469 4.556 0.000 0.000 0.295 14 H C 1.762 177.093 175.328 0.005 0.000 1.096 14 H CA 0.576 56.630 56.048 0.010 0.000 1.249 14 H CB -0.383 29.394 29.762 0.026 0.000 1.365 14 H HN 0.183 nan 8.280 nan 0.000 0.556 15 L N 0.775 121.966 121.223 -0.053 0.000 1.909 15 L HA -0.132 4.208 4.340 0.000 0.000 0.216 15 L C 2.841 179.688 176.870 -0.038 0.000 1.097 15 L CA 0.871 55.694 54.840 -0.028 0.000 0.777 15 L CB -1.098 40.914 42.059 -0.078 0.000 0.887 15 L HN 0.229 nan 8.230 nan 0.000 0.432 16 L N 0.186 121.372 121.223 -0.063 0.000 2.011 16 L HA -0.311 4.029 4.340 0.000 0.000 0.225 16 L C 2.524 179.368 176.870 -0.044 0.000 1.084 16 L CA 2.234 57.041 54.840 -0.055 0.000 0.791 16 L CB -1.184 40.842 42.059 -0.055 0.000 0.898 16 L HN 0.384 nan 8.230 nan 0.000 0.440 17 E N 0.185 120.368 120.200 -0.027 0.000 2.048 17 E HA -0.337 4.013 4.350 0.000 0.000 0.202 17 E C 2.186 178.775 176.600 -0.019 0.000 1.021 17 E CA 1.915 58.307 56.400 -0.014 0.000 0.825 17 E CB -0.105 29.599 29.700 0.008 0.000 0.756 17 E HN 0.275 nan 8.360 nan 0.000 0.454 18 K N 0.130 120.527 120.400 -0.005 0.000 2.209 18 K HA -0.073 4.247 4.320 0.000 0.000 0.204 18 K C 1.712 178.270 176.600 -0.071 0.000 1.048 18 K CA 1.212 57.489 56.287 -0.016 0.000 0.940 18 K CB -0.233 32.280 32.500 0.021 0.000 0.729 18 K HN 0.153 nan 8.250 nan 0.000 0.451 19 V N 0.795 120.652 119.914 -0.094 0.000 2.871 19 V HA -0.068 4.052 4.120 0.000 0.000 0.256 19 V C 1.990 177.966 176.094 -0.197 0.000 1.082 19 V CA 1.127 63.310 62.300 -0.195 0.000 1.105 19 V CB -0.336 31.397 31.823 -0.151 0.000 0.713 19 V HN 0.208 nan 8.190 nan 0.000 0.473 20 L N -0.704 120.459 121.223 -0.101 0.000 2.416 20 L HA 0.086 4.426 4.340 0.000 0.000 0.216 20 L C 2.274 179.114 176.870 -0.049 0.000 1.098 20 L CA 0.727 55.528 54.840 -0.064 0.000 0.840 20 L CB -0.418 41.619 42.059 -0.037 0.000 0.981 20 L HN 0.304 nan 8.230 nan 0.000 0.462 21 E N 0.363 120.533 120.200 -0.049 0.000 2.347 21 E HA -0.073 4.277 4.350 0.000 0.000 0.196 21 E C 1.326 177.906 176.600 -0.034 0.000 1.008 21 E CA 0.598 56.979 56.400 -0.031 0.000 0.852 21 E CB 0.278 29.964 29.700 -0.023 0.000 0.783 21 E HN 0.314 nan 8.360 nan 0.000 0.505 22 L N -0.044 121.139 121.223 -0.067 0.000 2.693 22 L HA 0.144 4.484 4.340 0.000 0.000 0.235 22 L C 1.485 178.332 176.870 -0.038 0.000 1.127 22 L CA 0.452 55.258 54.840 -0.057 0.000 0.914 22 L CB -0.572 41.429 42.059 -0.098 0.000 1.193 22 L HN 0.070 nan 8.230 nan 0.000 0.502 23 N N 0.942 119.613 118.700 -0.049 0.000 2.305 23 N HA 0.046 4.786 4.740 0.000 0.000 0.179 23 N C 1.027 176.554 175.510 0.028 0.000 1.019 23 N CA 0.592 53.649 53.050 0.013 0.000 0.869 23 N CB 0.326 38.809 38.487 -0.006 0.000 1.000 23 N HN 0.214 nan 8.380 nan 0.000 0.431 24 A N 0.856 123.680 122.820 0.007 0.000 2.476 24 A HA 0.208 4.528 4.320 0.000 0.000 0.275 24 A C 0.169 177.762 177.584 0.016 0.000 1.133 24 A CA 0.069 52.112 52.037 0.010 0.000 0.797 24 A CB -0.098 18.903 19.000 0.002 0.000 1.081 24 A HN 0.391 nan 8.150 nan 0.000 0.510 25 K N 1.293 121.706 120.400 0.021 0.000 3.548 25 K HA -0.167 4.153 4.320 0.000 0.000 0.296 25 K C 0.742 177.363 176.600 0.035 0.000 1.324 25 K CA 1.198 57.498 56.287 0.022 0.000 0.976 25 K CB -2.287 30.223 32.500 0.016 0.000 1.294 25 K HN 2.397 nan 8.250 nan 0.000 0.464 26 G N 1.670 110.501 108.800 0.052 0.000 2.395 26 G HA2 -0.312 3.648 3.960 0.000 0.000 0.292 26 G HA3 -0.312 3.648 3.960 0.000 0.000 0.292 26 G C 0.327 175.283 174.900 0.093 0.000 0.953 26 G CA 1.242 46.397 45.100 0.091 0.000 1.207 26 G HN 0.407 nan 8.290 nan 0.000 0.503 27 E N 0.274 120.520 120.200 0.077 0.000 3.056 27 E HA 0.376 4.726 4.350 0.000 0.000 0.275 27 E C 1.736 178.397 176.600 0.101 0.000 1.468 27 E CA -0.383 56.055 56.400 0.062 0.000 1.219 27 E CB 0.280 29.999 29.700 0.033 0.000 1.119 27 E HN 0.229 nan 8.360 nan 0.000 0.710 28 K N 0.132 120.575 120.400 0.072 0.000 2.679 28 K HA -0.149 4.171 4.320 0.000 0.000 0.316 28 K C 1.229 177.925 176.600 0.160 0.000 0.810 28 K CA 1.094 57.431 56.287 0.083 0.000 0.876 28 K CB -0.126 32.401 32.500 0.045 0.000 0.567 28 K HN 0.450 nan 8.250 nan 0.000 0.898 29 R N -1.205 119.367 120.500 0.121 0.000 2.599 29 R HA 0.205 4.545 4.340 0.000 0.000 0.248 29 R C 0.886 177.232 176.300 0.077 0.000 0.970 29 R CA -0.082 56.115 56.100 0.162 0.000 1.188 29 R CB -0.935 29.455 30.300 0.149 0.000 1.736 29 R HN 0.304 nan 8.270 nan 0.000 0.504 30 L N 2.968 124.214 121.223 0.038 0.000 3.160 30 L HA 0.201 4.541 4.340 0.000 0.000 0.258 30 L C -0.439 176.427 176.870 -0.007 0.000 1.463 30 L CA 0.406 55.249 54.840 0.006 0.000 1.153 30 L CB -0.215 41.841 42.059 -0.004 0.000 1.417 30 L HN 0.326 nan 8.230 nan 0.000 0.448 31 I N 2.770 123.340 120.570 -0.001 0.000 2.388 31 I HA 0.147 4.317 4.170 0.000 0.000 0.281 31 I C 0.624 176.729 176.117 -0.020 0.000 1.046 31 I CA -0.653 60.642 61.300 -0.008 0.000 1.187 31 I CB 0.588 38.583 38.000 -0.008 0.000 1.351 31 I HN 0.361 nan 8.210 nan 0.000 0.472 32 K N 4.351 124.717 120.400 -0.057 0.000 2.251 32 K HA 0.201 4.521 4.320 0.000 0.000 0.247 32 K C -0.008 176.573 176.600 -0.033 0.000 1.098 32 K CA 0.551 56.757 56.287 -0.135 0.000 0.800 32 K CB 0.395 32.766 32.500 -0.214 0.000 1.086 32 K HN 0.669 nan 8.250 nan 0.000 0.520 33 T N -1.899 112.615 114.554 -0.066 0.000 2.843 33 T HA 0.186 4.536 4.350 0.000 0.000 0.324 33 T C -1.857 172.862 174.700 0.032 0.000 1.860 33 T CA -0.690 61.472 62.100 0.104 0.000 1.021 33 T CB -0.154 68.778 68.868 0.107 0.000 1.858 33 T HN 0.644 nan 8.240 nan 0.000 0.521 34 W N 2.196 123.573 121.300 0.127 0.000 1.780 34 W HA 0.304 4.964 4.660 0.000 0.000 0.256 34 W C 0.478 177.060 176.519 0.105 0.000 0.844 34 W CA 0.136 57.523 57.345 0.069 0.000 1.227 34 W CB 0.292 29.710 29.460 -0.070 0.000 1.006 34 W HN 0.808 nan 8.180 nan 0.000 0.493 35 S N 0.800 116.683 115.700 0.305 0.000 2.667 35 S HA 0.377 4.847 4.470 0.000 0.000 0.304 35 S C 0.776 175.479 174.600 0.170 0.000 1.135 35 S CA -0.669 57.668 58.200 0.229 0.000 1.125 35 S CB 1.251 64.576 63.200 0.208 0.000 0.996 35 S HN 0.329 nan 8.310 nan 0.000 0.474 36 R N 2.673 123.277 120.500 0.172 0.000 2.156 36 R HA 0.119 4.459 4.340 0.000 0.000 0.207 36 R C 1.035 177.430 176.300 0.158 0.000 1.040 36 R CA 0.119 56.312 56.100 0.154 0.000 1.013 36 R CB -0.492 29.899 30.300 0.152 0.000 0.931 36 R HN 0.594 nan 8.270 nan 0.000 0.465 37 R N 2.105 122.711 120.500 0.176 0.000 2.400 37 R HA 0.053 4.393 4.340 0.000 0.000 0.207 37 R C -0.311 176.168 176.300 0.298 0.000 1.192 37 R CA 0.366 56.606 56.100 0.234 0.000 1.181 37 R CB -0.628 29.793 30.300 0.200 0.000 0.947 37 R HN 0.255 nan 8.270 nan 0.000 0.479 38 S N -1.628 114.144 115.700 0.120 0.000 2.519 38 S HA 0.451 4.921 4.470 0.000 0.000 0.309 38 S C 0.007 174.467 174.600 -0.234 0.000 1.100 38 S CA -0.929 57.186 58.200 -0.141 0.000 1.059 38 S CB 1.862 65.004 63.200 -0.096 0.000 1.008 38 S HN 0.140 nan 8.310 nan 0.000 0.478 39 T N 2.697 116.874 114.554 -0.628 0.000 2.589 39 T HA 0.258 4.608 4.350 0.000 0.000 0.342 39 T C 0.213 174.815 174.700 -0.163 0.000 1.044 39 T CA -0.079 61.821 62.100 -0.334 0.000 1.020 39 T CB -0.181 68.427 68.868 -0.434 0.000 1.070 39 T HN 0.690 nan 8.240 nan 0.000 0.524 40 I N 0.956 121.478 120.570 -0.079 0.000 2.476 40 I HA 0.283 4.453 4.170 0.000 0.000 0.281 40 I C -0.490 175.598 176.117 -0.049 0.000 1.040 40 I CA -0.874 60.400 61.300 -0.045 0.000 1.094 40 I CB 1.569 39.573 38.000 0.007 0.000 1.219 40 I HN 0.243 nan 8.210 nan 0.000 0.450 41 V N 7.294 127.173 119.914 -0.059 0.000 2.775 41 V HA 0.208 4.328 4.120 0.000 0.000 0.299 41 V C -1.831 174.247 176.094 -0.027 0.000 1.062 41 V CA -1.284 60.988 62.300 -0.046 0.000 1.063 41 V CB 0.558 32.350 31.823 -0.051 0.000 0.994 41 V HN 0.522 nan 8.190 nan 0.000 0.483 42 P HA 0.048 nan 4.420 nan 0.000 0.270 42 P C 0.718 178.017 177.300 -0.002 0.000 1.221 42 P CA 0.265 63.355 63.100 -0.017 0.000 0.788 42 P CB 0.293 31.984 31.700 -0.016 0.000 0.904 43 E N -1.375 118.824 120.200 -0.002 0.000 4.520 43 E HA -0.222 4.128 4.350 0.000 0.000 0.303 43 E C 1.129 177.758 176.600 0.048 0.000 0.697 43 E CA 1.447 57.858 56.400 0.017 0.000 1.710 43 E CB -1.437 28.282 29.700 0.033 0.000 1.812 43 E HN 0.320 nan 8.360 nan 0.000 0.436 44 M N 1.008 120.648 119.600 0.067 0.000 2.700 44 M HA -0.032 4.448 4.480 0.000 0.000 0.249 44 M C 0.977 177.285 176.300 0.012 0.000 1.082 44 M CA 0.700 56.094 55.300 0.157 0.000 1.077 44 M CB -0.632 32.015 32.600 0.079 0.000 1.477 44 M HN 0.138 nan 8.290 nan 0.000 0.529 45 V N -0.694 119.172 119.914 -0.080 0.000 2.452 45 V HA 0.476 4.596 4.120 0.000 0.000 0.286 45 V C 1.192 177.172 176.094 -0.191 0.000 0.995 45 V CA 0.485 62.687 62.300 -0.163 0.000 1.116 45 V CB -0.914 30.837 31.823 -0.119 0.000 0.954 45 V HN 0.717 nan 8.190 nan 0.000 0.473 46 G N 3.537 112.238 108.800 -0.165 0.000 2.391 46 G HA2 -0.195 3.765 3.960 0.000 0.000 0.204 46 G HA3 -0.195 3.765 3.960 0.000 0.000 0.204 46 G C 0.217 175.134 174.900 0.029 0.000 1.012 46 G CA 0.048 45.204 45.100 0.094 0.000 0.651 46 G HN 0.936 nan 8.290 nan 0.000 0.494 47 H N 3.501 122.604 119.070 0.055 0.000 3.220 47 H HA 0.330 4.886 4.556 0.000 0.000 0.225 47 H C 1.508 176.850 175.328 0.024 0.000 1.869 47 H CA 0.877 56.946 56.048 0.035 0.000 1.428 47 H CB -1.045 28.720 29.762 0.004 0.000 1.792 47 H HN 0.689 nan 8.280 nan 0.000 0.595 48 T N -0.263 114.391 114.554 0.167 0.000 2.882 48 T HA 0.065 4.415 4.350 0.000 0.000 0.330 48 T C 0.437 175.179 174.700 0.069 0.000 1.075 48 T CA -0.156 62.014 62.100 0.116 0.000 1.129 48 T CB 0.415 69.369 68.868 0.142 0.000 1.071 48 T HN 0.217 nan 8.240 nan 0.000 0.531 49 I N 0.962 121.552 120.570 0.033 0.000 2.534 49 I HA 0.509 4.679 4.170 0.000 0.000 0.288 49 I C 0.565 176.696 176.117 0.022 0.000 1.077 49 I CA -1.117 60.199 61.300 0.027 0.000 1.051 49 I CB 1.610 39.627 38.000 0.028 0.000 1.234 49 I HN 0.876 nan 8.210 nan 0.000 0.425 50 A N 5.651 128.473 122.820 0.003 0.000 2.626 50 A HA 0.336 4.656 4.320 0.000 0.000 0.238 50 A C 0.597 178.209 177.584 0.047 0.000 1.641 50 A CA -0.217 51.825 52.037 0.007 0.000 1.449 50 A CB -1.272 17.674 19.000 -0.090 0.000 0.888 50 A HN 0.547 nan 8.150 nan 0.000 0.628 51 V N -0.151 119.794 119.914 0.051 0.000 2.975 51 V HA -0.153 3.967 4.120 0.000 0.000 0.300 51 V C 0.438 176.570 176.094 0.063 0.000 1.186 51 V CA 0.741 63.087 62.300 0.077 0.000 1.311 51 V CB -0.379 31.502 31.823 0.096 0.000 0.917 51 V HN 0.584 nan 8.190 nan 0.000 0.512 52 Y N 3.768 124.013 120.300 -0.091 0.000 2.419 52 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 52 Y C 1.275 177.147 175.900 -0.046 0.000 1.162 52 Y CA -0.760 57.247 58.100 -0.155 0.000 1.174 52 Y CB 1.509 39.825 38.460 -0.241 0.000 1.228 52 Y HN 0.752 nan 8.280 nan 0.000 0.473 53 N N 1.021 119.561 118.700 -0.267 0.000 2.159 53 N HA 0.212 4.952 4.740 0.000 0.000 0.217 53 N C 0.913 176.389 175.510 -0.056 0.000 1.223 53 N CA 0.699 53.676 53.050 -0.122 0.000 0.896 53 N CB 1.522 39.904 38.487 -0.174 0.000 1.064 53 N HN 0.917 nan 8.380 nan 0.000 0.518 54 G N 1.989 110.808 108.800 0.031 0.000 2.349 54 G HA2 -0.349 3.611 3.960 0.000 0.000 0.213 54 G HA3 -0.349 3.611 3.960 0.000 0.000 0.213 54 G C 0.884 175.844 174.900 0.100 0.000 1.044 54 G CA 0.445 45.668 45.100 0.204 0.000 0.633 54 G HN 0.430 nan 8.290 nan 0.000 0.506 55 K N 0.931 121.203 120.400 -0.213 0.000 2.202 55 K HA 0.330 4.650 4.320 0.000 0.000 0.201 55 K C 1.014 177.300 176.600 -0.522 0.000 1.051 55 K CA 1.442 57.597 56.287 -0.220 0.000 0.977 55 K CB 0.034 32.442 32.500 -0.153 0.000 0.792 55 K HN 0.759 nan 8.250 nan 0.000 0.469 56 Q N -1.379 117.756 119.800 -1.108 0.000 2.973 56 Q HA 0.148 4.488 4.340 0.000 0.000 0.313 56 Q C -1.307 173.999 176.000 -1.157 0.000 0.860 56 Q CA -1.085 53.943 55.803 -1.292 0.000 0.780 56 Q CB 0.341 28.788 28.738 -0.484 0.000 1.485 56 Q HN 0.032 nan 8.270 nan 0.000 0.453 57 H N 0.319 119.135 119.070 -0.422 0.000 2.815 57 H HA 0.398 4.954 4.556 0.000 0.000 0.350 57 H C 0.029 175.255 175.328 -0.169 0.000 1.080 57 H CA 0.375 56.295 56.048 -0.213 0.000 1.433 57 H CB 1.382 31.061 29.762 -0.139 0.000 1.432 57 H HN 0.514 nan 8.280 nan 0.000 0.592 58 V N 0.843 120.759 119.914 0.004 0.000 2.531 58 V HA 0.345 4.465 4.120 0.000 0.000 0.301 58 V C -2.588 173.518 176.094 0.020 0.000 1.034 58 V CA -2.361 59.936 62.300 -0.004 0.000 0.865 58 V CB 2.470 34.286 31.823 -0.012 0.000 0.995 58 V HN 0.537 nan 8.190 nan 0.000 0.424 59 P HA 0.116 nan 4.420 nan 0.000 0.230 59 P C -0.084 177.238 177.300 0.036 0.000 1.791 59 P CA 0.228 63.343 63.100 0.025 0.000 1.020 59 P CB 0.843 32.553 31.700 0.016 0.000 1.977 60 V N 4.820 124.752 119.914 0.030 0.000 2.408 60 V HA 0.189 4.309 4.120 0.000 0.000 0.267 60 V C -0.606 175.480 176.094 -0.014 0.000 1.047 60 V CA -0.762 61.541 62.300 0.004 0.000 0.937 60 V CB -0.150 31.667 31.823 -0.011 0.000 0.999 60 V HN 0.218 nan 8.190 nan 0.000 0.472 61 Y N 6.971 127.197 120.300 -0.122 0.000 2.304 61 Y HA 0.555 5.105 4.550 0.000 0.000 0.327 61 Y C -0.088 175.686 175.900 -0.210 0.000 1.209 61 Y CA -0.706 57.317 58.100 -0.128 0.000 1.299 61 Y CB 1.412 39.816 38.460 -0.093 0.000 1.249 61 Y HN 0.770 nan 8.280 nan 0.000 0.519 62 I N 3.767 123.709 120.570 -1.048 0.000 2.750 62 I HA 0.643 4.813 4.170 0.000 0.000 0.308 62 I C -0.488 175.045 176.117 -0.973 0.000 1.016 62 I CA 0.010 60.801 61.300 -0.847 0.000 1.098 62 I CB 2.125 39.844 38.000 -0.469 0.000 1.279 62 I HN 0.755 nan 8.210 nan 0.000 0.454 63 T N 2.353 116.602 114.554 -0.508 0.000 2.754 63 T HA 0.300 4.650 4.350 0.000 0.000 0.296 63 T C -0.312 174.295 174.700 -0.155 0.000 1.205 63 T CA -0.055 61.863 62.100 -0.304 0.000 1.009 63 T CB 1.074 69.824 68.868 -0.197 0.000 1.368 63 T HN 0.720 nan 8.240 nan 0.000 0.509 64 E N 1.036 121.184 120.200 -0.086 0.000 2.405 64 E HA 0.087 4.437 4.350 0.000 0.000 0.194 64 E C 0.382 176.971 176.600 -0.018 0.000 1.149 64 E CA 0.742 57.115 56.400 -0.045 0.000 0.933 64 E CB -0.269 29.414 29.700 -0.027 0.000 1.028 64 E HN 0.412 nan 8.360 nan 0.000 0.487 65 N N 0.736 119.430 118.700 -0.009 0.000 2.684 65 N HA 0.110 4.850 4.740 0.000 0.000 0.220 65 N C 0.727 176.297 175.510 0.099 0.000 1.037 65 N CA 0.656 53.733 53.050 0.045 0.000 0.975 65 N CB 0.004 38.528 38.487 0.062 0.000 1.426 65 N HN 0.225 nan 8.380 nan 0.000 0.450 66 M N 1.044 120.710 119.600 0.111 0.000 3.520 66 M HA 0.199 4.679 4.480 0.000 0.000 0.188 66 M C -0.102 176.270 176.300 0.120 0.000 1.400 66 M CA 0.180 55.623 55.300 0.239 0.000 1.553 66 M CB -0.364 32.319 32.600 0.138 0.000 1.333 66 M HN -0.100 nan 8.290 nan 0.000 0.452 67 V N 0.587 120.530 119.914 0.048 0.000 2.374 67 V HA 0.036 4.156 4.120 0.000 0.000 0.241 67 V C 2.502 178.578 176.094 -0.030 0.000 1.034 67 V CA 2.002 64.298 62.300 -0.006 0.000 1.037 67 V CB -0.846 30.961 31.823 -0.026 0.000 0.682 67 V HN 0.753 nan 8.190 nan 0.000 0.463 68 G N -0.398 108.333 108.800 -0.115 0.000 2.471 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 68 G C 0.684 175.487 174.900 -0.163 0.000 1.125 68 G CA 0.239 45.236 45.100 -0.173 0.000 0.775 68 G HN 0.516 nan 8.290 nan 0.000 0.548 69 H N 0.945 120.075 119.070 0.099 0.000 2.562 69 H HA 0.244 4.800 4.556 0.000 0.000 0.352 69 H C 0.172 175.585 175.328 0.142 0.000 1.125 69 H CA -0.138 55.983 56.048 0.121 0.000 1.379 69 H CB 0.969 30.814 29.762 0.138 0.000 1.464 69 H HN 0.072 nan 8.280 nan 0.000 0.563 70 K N 3.197 123.760 120.400 0.271 0.000 2.218 70 K HA 0.092 4.412 4.320 0.000 0.000 0.276 70 K C 1.526 178.266 176.600 0.232 0.000 1.022 70 K CA -0.504 55.908 56.287 0.208 0.000 0.946 70 K CB 1.179 33.822 32.500 0.237 0.000 1.000 70 K HN 0.514 nan 8.250 nan 0.000 0.468 71 L N 1.652 123.003 121.223 0.212 0.000 2.103 71 L HA -0.278 4.062 4.340 0.000 0.000 0.215 71 L C 2.305 179.324 176.870 0.247 0.000 1.080 71 L CA 1.934 56.934 54.840 0.267 0.000 0.764 71 L CB -0.803 41.354 42.059 0.162 0.000 0.890 71 L HN 0.998 nan 8.230 nan 0.000 0.435 72 G N -0.444 108.450 108.800 0.157 0.000 2.545 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.222 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.222 72 G C 1.170 176.074 174.900 0.008 0.000 1.126 72 G CA 0.691 45.849 45.100 0.097 0.000 0.754 72 G HN 0.494 nan 8.290 nan 0.000 0.583 73 E N -0.475 119.673 120.200 -0.087 0.000 2.428 73 E HA 0.095 4.445 4.350 0.000 0.000 0.199 73 E C 0.001 176.093 176.600 -0.847 0.000 1.172 73 E CA 0.001 56.150 56.400 -0.418 0.000 0.941 73 E CB -0.133 29.247 29.700 -0.533 0.000 1.001 73 E HN 0.600 nan 8.360 nan 0.000 0.501 74 F N -1.299 118.651 119.950 -0.001 0.000 3.087 74 F HA 0.247 4.774 4.527 0.000 0.000 0.371 74 F C 0.469 176.266 175.800 -0.006 0.000 1.144 74 F CA -0.452 57.544 58.000 -0.008 0.000 1.030 74 F CB 0.817 39.815 39.000 -0.003 0.000 1.366 74 F HN -0.097 nan 8.300 nan 0.000 0.522 75 A N 2.207 125.089 122.820 0.103 0.000 3.158 75 A HA 0.473 4.793 4.320 0.000 0.000 0.319 75 A C -2.346 175.244 177.584 0.010 0.000 1.204 75 A CA -1.354 50.718 52.037 0.057 0.000 0.992 75 A CB -0.778 18.261 19.000 0.064 0.000 1.110 75 A HN -0.051 nan 8.150 nan 0.000 0.519 76 P HA -0.067 nan 4.420 nan 0.000 0.250 76 P C 0.738 178.024 177.300 -0.023 0.000 1.161 76 P CA 0.884 63.973 63.100 -0.019 0.000 0.863 76 P CB -0.017 31.675 31.700 -0.014 0.000 0.827 77 T N -0.430 114.114 114.554 -0.017 0.000 3.169 77 T HA 0.146 4.496 4.350 0.000 0.000 0.250 77 T C 1.366 176.057 174.700 -0.014 0.000 1.111 77 T CA 0.317 62.409 62.100 -0.014 0.000 1.010 77 T CB -0.248 68.624 68.868 0.006 0.000 0.984 77 T HN 0.355 nan 8.240 nan 0.000 0.537 78 R N 1.093 121.582 120.500 -0.017 0.000 0.930 78 R HA 0.799 5.139 4.340 0.000 0.000 0.070 78 R C 2.013 178.303 176.300 -0.016 0.000 0.839 78 R CA 1.437 57.528 56.100 -0.015 0.000 2.097 78 R CB -1.599 28.691 30.300 -0.017 0.000 0.677 78 R HN 0.722 nan 8.270 nan 0.000 0.749 79 T N -5.025 109.519 114.554 -0.016 0.000 5.816 79 T HA 0.343 4.693 4.350 0.000 0.000 0.276 79 T C 1.692 176.385 174.700 -0.012 0.000 2.146 79 T CA 1.297 63.388 62.100 -0.015 0.000 3.632 79 T CB -1.582 67.277 68.868 -0.014 0.000 0.605 79 T HN 2.316 nan 8.240 nan 0.000 0.365 80 Y N 1.732 122.026 120.300 -0.010 0.000 2.415 80 Y HA 0.225 4.775 4.550 0.000 0.000 0.416 80 Y C 1.569 177.464 175.900 -0.008 0.000 1.055 80 Y CA 1.680 59.775 58.100 -0.009 0.000 1.512 80 Y CB -2.125 36.330 38.460 -0.009 0.000 1.107 80 Y HN 1.763 nan 8.280 nan 0.000 0.437 81 R N 2.262 122.757 120.500 -0.007 0.000 2.300 81 R HA 0.431 4.771 4.340 0.000 0.000 0.199 81 R C 2.576 178.873 176.300 -0.005 0.000 0.920 81 R CA 1.277 57.373 56.100 -0.006 0.000 1.046 81 R CB -0.466 29.830 30.300 -0.006 0.000 0.984 81 R HN 2.852 nan 8.270 nan 0.000 0.493 82 G N -4.392 104.405 108.800 -0.005 0.000 2.168 82 G HA2 0.297 4.257 3.960 0.000 0.000 0.197 82 G HA3 0.297 4.257 3.960 0.000 0.000 0.197 82 G C 0.198 175.095 174.900 -0.004 0.000 0.997 82 G CA 0.692 45.789 45.100 -0.005 0.000 0.658 82 G HN 2.016 nan 8.290 nan 0.000 0.513 83 H N 0.000 119.068 119.070 -0.004 0.000 2.539 83 H HA 0.000 4.556 4.556 0.000 0.000 0.296 83 H CA 0.000 nan 56.048 nan 0.000 1.023 83 H CB 0.000 nan 29.762 nan 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496