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 2z4m_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 1.077 121.588 120.500 0.018 0.000 2.679 2 R HA 0.217 4.557 4.340 0.000 0.000 0.268 2 R C -0.809 175.391 176.300 -0.165 0.000 1.044 2 R CA 0.398 56.455 56.100 -0.072 0.000 1.105 2 R CB 0.477 30.628 30.300 -0.248 0.000 0.989 2 R HN 0.596 nan 8.270 nan 0.000 0.447 3 H N 1.899 120.704 119.070 -0.442 0.000 2.483 3 H HA 0.289 4.845 4.556 0.000 0.000 0.338 3 H C -1.022 173.985 175.328 -0.535 0.000 1.152 3 H CA -0.740 55.108 56.048 -0.335 0.000 1.264 3 H CB 1.230 30.905 29.762 -0.145 0.000 1.510 3 H HN 0.426 nan 8.280 nan 0.000 0.530 4 Y N 0.076 120.489 120.300 0.190 0.000 2.441 4 Y HA 0.075 4.625 4.550 0.000 0.000 0.334 4 Y C -0.095 175.880 175.900 0.124 0.000 1.061 4 Y CA -1.010 57.166 58.100 0.126 0.000 1.032 4 Y CB 1.764 40.281 38.460 0.095 0.000 1.266 4 Y HN 0.647 nan 8.280 nan 0.000 0.441 5 E N 4.244 124.605 120.200 0.270 0.000 2.136 5 E HA 0.330 4.680 4.350 0.000 0.000 0.246 5 E C -0.982 175.713 176.600 0.158 0.000 1.017 5 E CA -0.670 55.843 56.400 0.188 0.000 0.883 5 E CB 0.167 29.951 29.700 0.139 0.000 1.199 5 E HN 0.604 nan 8.360 nan 0.000 0.447 6 I N 3.156 123.833 120.570 0.178 0.000 2.416 6 I HA 0.178 4.348 4.170 0.000 0.000 0.288 6 I C -1.106 175.100 176.117 0.148 0.000 1.051 6 I CA -0.258 61.135 61.300 0.154 0.000 1.375 6 I CB 1.513 39.627 38.000 0.190 0.000 1.407 6 I HN 0.188 nan 8.210 nan 0.000 0.516 7 V N 9.466 129.418 119.914 0.065 0.000 2.305 7 V HA 0.530 4.650 4.120 0.000 0.000 0.275 7 V C -1.011 175.042 176.094 -0.069 0.000 1.020 7 V CA -0.526 61.757 62.300 -0.029 0.000 0.811 7 V CB 0.329 32.079 31.823 -0.122 0.000 1.031 7 V HN 0.664 nan 8.190 nan 0.000 0.439 8 F N 6.109 125.884 119.950 -0.291 0.000 2.436 8 F HA 0.855 5.382 4.527 0.000 0.000 0.340 8 F C -0.335 175.275 175.800 -0.316 0.000 1.113 8 F CA -1.114 56.633 58.000 -0.422 0.000 1.022 8 F CB 1.595 40.136 39.000 -0.765 0.000 1.128 8 F HN 0.467 nan 8.300 nan 0.000 0.466 9 M N 4.172 123.505 119.600 -0.445 0.000 2.364 9 M HA 0.835 5.315 4.480 0.000 0.000 0.334 9 M C -1.637 174.497 176.300 -0.277 0.000 1.107 9 M CA -0.945 54.036 55.300 -0.531 0.000 0.988 9 M CB 1.908 33.962 32.600 -0.909 0.000 1.673 9 M HN 0.469 nan 8.290 nan 0.000 0.441 10 V N 0.317 120.124 119.914 -0.179 0.000 2.994 10 V HA 0.361 4.481 4.120 0.000 0.000 0.318 10 V C 0.259 176.351 176.094 -0.003 0.000 1.085 10 V CA -0.853 61.425 62.300 -0.037 0.000 0.998 10 V CB 1.545 33.365 31.823 -0.005 0.000 1.063 10 V HN 0.876 nan 8.190 nan 0.000 0.447 11 H N 4.761 123.807 119.070 -0.040 0.000 2.972 11 H HA 0.050 4.606 4.556 0.000 0.000 0.343 11 H C -1.590 173.735 175.328 -0.004 0.000 1.054 11 H CA -0.855 55.175 56.048 -0.030 0.000 1.412 11 H CB 1.803 31.551 29.762 -0.022 0.000 1.385 11 H HN 0.382 nan 8.280 nan 0.000 0.600 12 P HA -0.164 nan 4.420 nan 0.000 0.214 12 P C 0.151 177.511 177.300 0.101 0.000 1.163 12 P CA 1.264 64.317 63.100 -0.078 0.000 0.883 12 P CB 0.176 31.753 31.700 -0.206 0.000 0.788 13 D N 0.206 120.766 120.400 0.266 0.000 2.977 13 D HA 0.040 4.680 4.640 0.000 0.000 0.241 13 D C 1.062 177.478 176.300 0.192 0.000 1.206 13 D CA 0.548 54.696 54.000 0.245 0.000 0.902 13 D CB -0.383 40.573 40.800 0.261 0.000 1.131 13 D HN 0.179 nan 8.370 nan 0.000 0.447 14 Q N -1.262 118.626 119.800 0.147 0.000 1.870 14 Q HA 0.078 4.418 4.340 0.000 0.000 0.182 14 Q C 1.125 177.116 176.000 -0.016 0.000 0.779 14 Q CA 0.063 55.901 55.803 0.059 0.000 0.912 14 Q CB 0.402 29.182 28.738 0.070 0.000 1.234 14 Q HN 0.084 nan 8.270 nan 0.000 0.404 15 S N 1.723 117.410 115.700 -0.022 0.000 2.441 15 S HA -0.189 4.281 4.470 0.000 0.000 0.242 15 S C 1.585 176.115 174.600 -0.117 0.000 1.018 15 S CA 1.589 59.706 58.200 -0.138 0.000 0.988 15 S CB 0.044 63.279 63.200 0.058 0.000 0.778 15 S HN 0.420 nan 8.310 nan 0.000 0.498 16 E N 1.849 122.023 120.200 -0.044 0.000 2.150 16 E HA -0.175 4.175 4.350 0.000 0.000 0.193 16 E C 1.675 178.249 176.600 -0.043 0.000 0.985 16 E CA 0.866 57.248 56.400 -0.029 0.000 0.814 16 E CB -0.539 29.156 29.700 -0.009 0.000 0.752 16 E HN 0.658 nan 8.360 nan 0.000 0.466 17 Q N 0.778 120.547 119.800 -0.051 0.000 2.245 17 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 17 Q C 2.483 178.448 176.000 -0.060 0.000 0.955 17 Q CA 0.789 56.568 55.803 -0.040 0.000 0.870 17 Q CB -0.066 28.667 28.738 -0.008 0.000 0.945 17 Q HN 0.102 nan 8.270 nan 0.000 0.461 18 V N 2.626 122.463 119.914 -0.129 0.000 2.236 18 V HA -0.288 3.832 4.120 0.000 0.000 0.255 18 V C -0.458 175.605 176.094 -0.052 0.000 1.068 18 V CA 2.627 64.831 62.300 -0.159 0.000 1.044 18 V CB -1.881 29.674 31.823 -0.447 0.000 0.653 18 V HN 0.363 nan 8.190 nan 0.000 0.448 19 P HA -0.135 nan 4.420 nan 0.000 0.215 19 P C 1.806 179.083 177.300 -0.039 0.000 1.157 19 P CA 2.297 65.389 63.100 -0.012 0.000 0.863 19 P CB -0.381 31.318 31.700 -0.003 0.000 0.787 20 G N 0.467 109.234 108.800 -0.056 0.000 2.459 20 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 20 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 20 G C 1.735 176.531 174.900 -0.174 0.000 1.183 20 G CA 1.685 46.735 45.100 -0.083 0.000 0.776 20 G HN 0.183 nan 8.290 nan 0.000 0.552 21 M N 0.179 119.650 119.600 -0.216 0.000 2.113 21 M HA -0.127 4.353 4.480 0.000 0.000 0.255 21 M C 2.577 178.356 176.300 -0.869 0.000 1.073 21 M CA 1.611 56.575 55.300 -0.560 0.000 1.091 21 M CB -0.657 31.816 32.600 -0.212 0.000 1.309 21 M HN 0.246 nan 8.290 nan 0.000 0.407 22 I N -0.183 120.214 120.570 -0.289 0.000 2.069 22 I HA -0.319 3.851 4.170 0.000 0.000 0.237 22 I C 2.510 178.575 176.117 -0.088 0.000 1.053 22 I CA 1.855 63.115 61.300 -0.068 0.000 1.311 22 I CB -0.738 37.314 38.000 0.087 0.000 1.030 22 I HN 0.382 nan 8.210 nan 0.000 0.398 23 E N 0.979 121.134 120.200 -0.075 0.000 2.219 23 E HA -0.247 4.103 4.350 0.000 0.000 0.198 23 E C 2.294 178.862 176.600 -0.053 0.000 0.998 23 E CA 1.191 57.567 56.400 -0.041 0.000 0.818 23 E CB 0.110 29.790 29.700 -0.034 0.000 0.741 23 E HN 0.408 nan 8.360 nan 0.000 0.477 24 R N -0.936 119.482 120.500 -0.136 0.000 2.057 24 R HA -0.036 4.304 4.340 0.000 0.000 0.224 24 R C 2.338 178.672 176.300 0.057 0.000 1.136 24 R CA 1.354 57.407 56.100 -0.078 0.000 0.968 24 R CB -0.414 29.803 30.300 -0.137 0.000 0.863 24 R HN 0.349 nan 8.270 nan 0.000 0.433 25 Y N 1.194 121.490 120.300 -0.006 0.000 2.128 25 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 25 Y C 3.028 178.927 175.900 -0.002 0.000 1.154 25 Y CA 1.108 59.190 58.100 -0.030 0.000 1.149 25 Y CB -0.657 37.784 38.460 -0.032 0.000 0.976 25 Y HN 0.270 nan 8.280 nan 0.000 0.505 26 T N -1.265 113.394 114.554 0.175 0.000 2.652 26 T HA -0.253 4.097 4.350 0.000 0.000 0.267 26 T C 2.092 176.831 174.700 0.065 0.000 1.039 26 T CA 1.162 63.327 62.100 0.108 0.000 1.153 26 T CB -0.899 68.019 68.868 0.083 0.000 0.863 26 T HN 0.350 nan 8.240 nan 0.000 0.428 27 A N 2.366 125.214 122.820 0.047 0.000 1.892 27 A HA 0.171 4.491 4.320 0.000 0.000 0.218 27 A C 2.885 180.486 177.584 0.029 0.000 1.188 27 A CA 2.558 54.611 52.037 0.028 0.000 0.631 27 A CB -1.585 17.425 19.000 0.017 0.000 0.822 27 A HN 0.852 nan 8.150 nan 0.000 0.447 28 A N 0.050 122.894 122.820 0.041 0.000 1.851 28 A HA -0.137 4.183 4.320 0.000 0.000 0.216 28 A C 2.119 179.716 177.584 0.022 0.000 1.195 28 A CA 1.689 53.743 52.037 0.029 0.000 0.622 28 A CB -0.832 18.189 19.000 0.035 0.000 0.831 28 A HN 0.521 nan 8.150 nan 0.000 0.444 29 I N -0.337 120.252 120.570 0.033 0.000 2.053 29 I HA -0.334 3.836 4.170 0.000 0.000 0.236 29 I C 2.642 178.769 176.117 0.018 0.000 1.038 29 I CA 2.160 63.477 61.300 0.028 0.000 1.304 29 I CB -1.118 36.910 38.000 0.046 0.000 1.023 29 I HN 0.303 nan 8.210 nan 0.000 0.395 30 T N 0.601 115.165 114.554 0.015 0.000 2.737 30 T HA -0.191 4.159 4.350 0.000 0.000 0.269 30 T C 1.899 176.600 174.700 0.002 0.000 1.040 30 T CA 1.452 63.554 62.100 0.002 0.000 1.142 30 T CB -1.016 67.852 68.868 0.000 0.000 0.861 30 T HN 0.669 nan 8.240 nan 0.000 0.456 31 G N 1.535 110.339 108.800 0.006 0.000 2.514 31 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 31 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 31 G C 1.315 176.217 174.900 0.002 0.000 1.198 31 G CA 0.688 45.790 45.100 0.004 0.000 0.780 31 G HN 0.670 nan 8.290 nan 0.000 0.565 32 A N -0.073 122.749 122.820 0.004 0.000 2.426 32 A HA 0.439 4.759 4.320 0.000 0.000 0.247 32 A C 0.852 178.440 177.584 0.006 0.000 1.389 32 A CA 0.841 52.880 52.037 0.004 0.000 1.129 32 A CB -0.388 18.615 19.000 0.005 0.000 0.928 32 A HN 0.348 nan 8.150 nan 0.000 0.557 33 E N -1.991 118.210 120.200 0.003 0.000 3.181 33 E HA -0.173 4.177 4.350 0.000 0.000 0.293 33 E C 0.736 177.334 176.600 -0.002 0.000 0.936 33 E CA 0.972 57.372 56.400 0.000 0.000 0.975 33 E CB -2.274 27.428 29.700 0.004 0.000 1.496 33 E HN 0.879 nan 8.360 nan 0.000 0.429 34 G N 0.568 109.368 108.800 -0.001 0.000 2.744 34 G HA2 0.264 4.224 3.960 0.000 0.000 0.257 34 G HA3 0.264 4.224 3.960 0.000 0.000 0.257 34 G C -0.040 174.841 174.900 -0.031 0.000 1.244 34 G CA 0.313 45.412 45.100 -0.002 0.000 0.916 34 G HN 0.036 nan 8.290 nan 0.000 0.564 35 K N -0.132 120.236 120.400 -0.054 0.000 2.739 35 K HA 0.217 4.537 4.320 0.000 0.000 0.288 35 K C -0.600 175.858 176.600 -0.238 0.000 1.142 35 K CA -0.481 55.714 56.287 -0.153 0.000 1.060 35 K CB 0.705 33.108 32.500 -0.160 0.000 1.338 35 K HN 0.419 nan 8.250 nan 0.000 0.514 36 I N 3.307 123.764 120.570 -0.189 0.000 2.529 36 I HA 0.096 4.266 4.170 0.000 0.000 0.284 36 I C 0.680 176.629 176.117 -0.280 0.000 1.082 36 I CA -0.062 61.169 61.300 -0.116 0.000 1.406 36 I CB 0.791 38.783 38.000 -0.012 0.000 1.405 36 I HN 0.702 nan 8.210 nan 0.000 0.548 37 H N 3.871 122.964 119.070 0.038 0.000 2.893 37 H HA 0.392 4.948 4.556 0.000 0.000 0.270 37 H C 0.071 175.441 175.328 0.070 0.000 1.095 37 H CA -0.208 55.866 56.048 0.043 0.000 1.186 37 H CB 0.723 30.508 29.762 0.038 0.000 1.562 37 H HN 0.492 nan 8.280 nan 0.000 0.536 38 R N 0.493 121.094 120.500 0.169 0.000 2.741 38 R HA 0.410 4.750 4.340 0.000 0.000 0.276 38 R C -2.435 173.956 176.300 0.152 0.000 1.028 38 R CA -0.802 55.391 56.100 0.154 0.000 0.865 38 R CB 1.446 31.848 30.300 0.171 0.000 1.268 38 R HN 0.008 nan 8.270 nan 0.000 0.475 39 L N 2.277 123.594 121.223 0.157 0.000 2.787 39 L HA 0.370 4.710 4.340 0.000 0.000 0.260 39 L C -1.920 175.063 176.870 0.187 0.000 0.921 39 L CA -0.110 54.833 54.840 0.170 0.000 0.984 39 L CB 2.028 44.174 42.059 0.145 0.000 1.519 39 L HN 0.891 nan 8.230 nan 0.000 0.452 40 E N 3.062 123.406 120.200 0.241 0.000 2.281 40 E HA 0.213 4.563 4.350 0.000 0.000 0.266 40 E C -1.325 175.511 176.600 0.394 0.000 0.893 40 E CA -0.688 55.905 56.400 0.321 0.000 0.798 40 E CB 2.598 32.595 29.700 0.495 0.000 1.245 40 E HN 0.371 nan 8.360 nan 0.000 0.410 41 D N 3.114 123.686 120.400 0.286 0.000 2.494 41 D HA 0.050 4.690 4.640 0.000 0.000 0.217 41 D C -0.063 176.410 176.300 0.289 0.000 1.153 41 D CA -0.448 53.709 54.000 0.261 0.000 0.954 41 D CB 0.143 41.056 40.800 0.187 0.000 1.034 41 D HN 0.493 nan 8.370 nan 0.000 0.518 42 W N 3.401 124.687 121.300 -0.023 0.000 2.632 42 W HA 0.115 4.775 4.660 0.000 0.000 0.248 42 W C 1.858 178.272 176.519 -0.175 0.000 1.259 42 W CA 0.466 57.767 57.345 -0.074 0.000 1.288 42 W CB -0.875 28.553 29.460 -0.053 0.000 1.136 42 W HN 0.556 nan 8.180 nan 0.000 0.640 43 G N 0.497 109.235 108.800 -0.104 0.000 2.578 43 G HA2 -0.378 3.582 3.960 0.000 0.000 0.284 43 G HA3 -0.378 3.582 3.960 0.000 0.000 0.284 43 G C 0.280 174.770 174.900 -0.684 0.000 1.283 43 G CA 0.123 44.773 45.100 -0.750 0.000 0.944 43 G HN 0.233 nan 8.290 nan 0.000 0.558 44 R N 0.226 120.442 120.500 -0.475 0.000 2.734 44 R HA 0.532 4.872 4.340 0.000 0.000 0.266 44 R C 0.752 177.023 176.300 -0.048 0.000 1.044 44 R CA 0.680 56.683 56.100 -0.162 0.000 1.128 44 R CB 0.305 30.565 30.300 -0.066 0.000 1.010 44 R HN 0.819 nan 8.270 nan 0.000 0.461 45 R N 1.486 122.004 120.500 0.030 0.000 2.709 45 R HA 0.047 4.387 4.340 0.000 0.000 0.270 45 R C -1.692 174.635 176.300 0.045 0.000 1.038 45 R CA -0.788 55.326 56.100 0.022 0.000 0.872 45 R CB 1.162 31.455 30.300 -0.011 0.000 1.259 45 R HN 0.568 nan 8.270 nan 0.000 0.473 46 Q N 2.131 121.937 119.800 0.010 0.000 2.373 46 Q HA 0.363 4.703 4.340 0.000 0.000 0.255 46 Q C -1.196 174.826 176.000 0.036 0.000 0.980 46 Q CA 0.228 56.046 55.803 0.024 0.000 0.882 46 Q CB 0.917 29.658 28.738 0.005 0.000 1.249 46 Q HN 0.510 nan 8.270 nan 0.000 0.438 47 L N 3.115 124.364 121.223 0.042 0.000 2.334 47 L HA 0.573 4.913 4.340 0.000 0.000 0.276 47 L C 0.707 177.574 176.870 -0.006 0.000 1.014 47 L CA -0.522 54.324 54.840 0.011 0.000 0.815 47 L CB 1.645 43.685 42.059 -0.032 0.000 1.268 47 L HN 0.933 nan 8.230 nan 0.000 0.428 48 A N 3.197 126.009 122.820 -0.014 0.000 1.828 48 A HA -0.102 4.218 4.320 0.000 0.000 0.215 48 A C 0.363 178.021 177.584 0.124 0.000 1.203 48 A CA 1.492 53.577 52.037 0.081 0.000 0.614 48 A CB -0.415 18.704 19.000 0.198 0.000 0.844 48 A HN 0.665 nan 8.150 nan 0.000 0.445 49 Y N -2.229 118.097 120.300 0.044 0.000 2.487 49 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 49 Y C -2.810 173.127 175.900 0.062 0.000 1.076 49 Y CA -4.007 54.116 58.100 0.037 0.000 1.115 49 Y CB 0.388 38.865 38.460 0.028 0.000 1.235 49 Y HN 0.007 nan 8.280 nan 0.000 0.468 50 P HA 0.108 nan 4.420 nan 0.000 0.259 50 P C -0.402 176.952 177.300 0.091 0.000 1.635 50 P CA 0.293 63.465 63.100 0.121 0.000 1.199 50 P CB 0.086 31.906 31.700 0.200 0.000 1.850 51 I N 2.845 123.369 120.570 -0.076 0.000 2.494 51 I HA -0.014 4.156 4.170 0.000 0.000 0.289 51 I C 0.741 176.866 176.117 0.014 0.000 1.106 51 I CA 0.320 61.613 61.300 -0.012 0.000 1.369 51 I CB -0.532 37.364 38.000 -0.174 0.000 1.410 51 I HN 0.286 nan 8.210 nan 0.000 0.523 52 N N 6.180 124.917 118.700 0.062 0.000 2.705 52 N HA -0.272 4.468 4.740 0.000 0.000 0.255 52 N C -0.289 175.244 175.510 0.039 0.000 1.008 52 N CA 1.366 54.444 53.050 0.047 0.000 0.742 52 N CB -0.450 38.058 38.487 0.035 0.000 0.906 52 N HN 0.779 nan 8.380 nan 0.000 0.541 53 K N -1.653 118.776 120.400 0.049 0.000 2.415 53 K HA -0.153 4.167 4.320 0.000 0.000 0.845 53 K C -0.232 176.351 176.600 -0.028 0.000 2.280 53 K CA 0.661 56.969 56.287 0.034 0.000 1.466 53 K CB -0.699 31.819 32.500 0.030 0.000 2.745 53 K HN 0.710 nan 8.250 nan 0.000 0.172 54 L N -0.267 120.868 121.223 -0.146 0.000 0.597 54 L HA -0.239 4.101 4.340 0.000 0.000 0.356 54 L C 1.044 177.766 176.870 -0.247 0.000 1.000 54 L CA 1.453 56.074 54.840 -0.365 0.000 1.223 54 L CB -1.267 40.619 42.059 -0.289 0.000 0.012 54 L HN 0.968 nan 8.230 nan 0.000 0.096 55 H N -0.429 118.607 119.070 -0.057 0.000 2.662 55 H HA 0.486 5.042 4.556 0.000 0.000 0.268 55 H C -0.092 175.207 175.328 -0.047 0.000 1.152 55 H CA -0.198 55.821 56.048 -0.049 0.000 1.072 55 H CB 0.684 30.431 29.762 -0.024 0.000 1.660 55 H HN 0.433 nan 8.280 nan 0.000 0.584 56 K N 0.952 121.327 120.400 -0.043 0.000 2.553 56 K HA 0.724 5.044 4.320 0.000 0.000 0.250 56 K C -1.055 175.504 176.600 -0.070 0.000 0.953 56 K CA -0.415 55.856 56.287 -0.027 0.000 0.800 56 K CB 3.135 35.613 32.500 -0.036 0.000 1.243 56 K HN 0.196 nan 8.250 nan 0.000 0.435 57 A N 1.567 124.395 122.820 0.014 0.000 2.413 57 A HA 0.521 4.841 4.320 0.000 0.000 0.307 57 A C -1.600 176.020 177.584 0.059 0.000 1.087 57 A CA -0.663 51.342 52.037 -0.055 0.000 0.750 57 A CB 0.917 19.779 19.000 -0.229 0.000 1.296 57 A HN 0.863 nan 8.150 nan 0.000 0.423 58 H N 0.918 119.924 119.070 -0.106 0.000 2.724 58 H HA 0.522 5.078 4.556 0.000 0.000 0.278 58 H C -1.173 174.069 175.328 -0.143 0.000 1.159 58 H CA 0.041 56.070 56.048 -0.032 0.000 1.254 58 H CB -0.096 29.636 29.762 -0.050 0.000 1.412 58 H HN 0.580 nan 8.280 nan 0.000 0.488 59 Y N 2.977 123.228 120.300 -0.081 0.000 2.314 59 Y HA 0.357 4.907 4.550 0.000 0.000 0.334 59 Y C 0.122 175.879 175.900 -0.238 0.000 1.266 59 Y CA -0.308 57.669 58.100 -0.205 0.000 1.391 59 Y CB 0.914 39.237 38.460 -0.228 0.000 1.306 59 Y HN 0.269 nan 8.280 nan 0.000 0.558 60 V N 2.835 122.537 119.914 -0.353 0.000 3.147 60 V HA 0.407 4.527 4.120 0.000 0.000 0.306 60 V C -1.137 174.757 176.094 -0.334 0.000 1.209 60 V CA -1.033 61.048 62.300 -0.365 0.000 1.023 60 V CB 2.579 33.930 31.823 -0.787 0.000 1.059 60 V HN 0.450 nan 8.190 nan 0.000 0.435 61 L N 1.400 122.570 121.223 -0.089 0.000 2.333 61 L HA 0.670 5.010 4.340 0.000 0.000 0.263 61 L C -0.066 176.908 176.870 0.174 0.000 1.014 61 L CA -0.170 54.675 54.840 0.008 0.000 0.820 61 L CB 2.199 44.301 42.059 0.073 0.000 1.352 61 L HN 0.886 nan 8.230 nan 0.000 0.421 62 M N 1.065 120.778 119.600 0.187 0.000 2.697 62 M HA 0.357 4.837 4.480 0.000 0.000 0.167 62 M C -0.802 175.617 176.300 0.197 0.000 2.110 62 M CA 0.307 55.741 55.300 0.224 0.000 1.360 62 M CB 0.222 32.979 32.600 0.263 0.000 1.312 62 M HN 0.614 nan 8.290 nan 0.000 0.624 63 N N -0.009 118.812 118.700 0.201 0.000 2.729 63 N HA -0.072 4.668 4.740 0.000 0.000 0.259 63 N C -1.219 174.426 175.510 0.226 0.000 1.119 63 N CA 0.515 53.689 53.050 0.206 0.000 0.679 63 N CB -1.735 36.866 38.487 0.190 0.000 0.892 63 N HN 0.213 nan 8.380 nan 0.000 0.558 64 V N -0.712 119.334 119.914 0.220 0.000 3.503 64 V HA 0.595 4.715 4.120 0.000 0.000 0.294 64 V C 0.882 177.061 176.094 0.142 0.000 1.102 64 V CA -0.562 61.850 62.300 0.188 0.000 0.979 64 V CB 1.941 33.856 31.823 0.153 0.000 1.240 64 V HN 0.424 nan 8.190 nan 0.000 0.444 65 E N -0.004 120.231 120.200 0.057 0.000 3.284 65 E HA 0.588 4.938 4.350 0.000 0.000 0.277 65 E C -0.925 175.655 176.600 -0.033 0.000 1.218 65 E CA -0.149 56.180 56.400 -0.118 0.000 0.925 65 E CB 0.894 30.415 29.700 -0.297 0.000 1.409 65 E HN 0.922 nan 8.360 nan 0.000 0.388 66 A N 2.873 125.717 122.820 0.040 0.000 2.485 66 A HA 0.810 5.130 4.320 0.000 0.000 0.292 66 A C -2.741 174.906 177.584 0.104 0.000 1.147 66 A CA -1.548 50.528 52.037 0.064 0.000 0.750 66 A CB 1.393 20.437 19.000 0.075 0.000 1.331 66 A HN 0.313 nan 8.150 nan 0.000 0.419 67 P HA 0.031 nan 4.420 nan 0.000 0.268 67 P C 0.395 177.785 177.300 0.150 0.000 1.205 67 P CA 0.104 63.264 63.100 0.100 0.000 0.771 67 P CB 0.699 32.434 31.700 0.059 0.000 0.858 68 Q N 2.044 121.960 119.800 0.193 0.000 2.182 68 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 68 Q C 1.706 177.742 176.000 0.061 0.000 1.000 68 Q CA 1.697 57.610 55.803 0.184 0.000 0.889 68 Q CB -0.720 28.107 28.738 0.148 0.000 0.932 68 Q HN 0.575 nan 8.270 nan 0.000 0.415 69 E N 1.292 121.517 120.200 0.043 0.000 2.017 69 E HA -0.279 4.071 4.350 0.000 0.000 0.220 69 E C 2.176 178.764 176.600 -0.020 0.000 1.032 69 E CA 2.738 59.141 56.400 0.005 0.000 0.888 69 E CB -0.217 29.488 29.700 0.008 0.000 0.801 69 E HN 0.357 nan 8.360 nan 0.000 0.503 70 V N 0.383 120.290 119.914 -0.011 0.000 2.233 70 V HA -0.317 3.803 4.120 0.000 0.000 0.252 70 V C 2.693 178.739 176.094 -0.079 0.000 1.063 70 V CA 2.371 64.649 62.300 -0.037 0.000 1.032 70 V CB -1.280 30.535 31.823 -0.012 0.000 0.645 70 V HN 0.552 nan 8.190 nan 0.000 0.446 71 I N 2.135 122.677 120.570 -0.047 0.000 2.194 71 I HA -0.285 3.885 4.170 0.000 0.000 0.246 71 I C 2.095 178.092 176.117 -0.201 0.000 1.093 71 I CA 2.543 63.777 61.300 -0.111 0.000 1.355 71 I CB -0.841 37.128 38.000 -0.051 0.000 1.046 71 I HN 0.541 nan 8.210 nan 0.000 0.413 72 D N 0.202 120.508 120.400 -0.156 0.000 2.117 72 D HA -0.215 4.425 4.640 0.000 0.000 0.198 72 D C 2.041 178.244 176.300 -0.162 0.000 0.982 72 D CA 1.504 55.411 54.000 -0.155 0.000 0.828 72 D CB -0.155 40.587 40.800 -0.095 0.000 0.967 72 D HN 0.575 nan 8.370 nan 0.000 0.464 73 E N -0.510 119.604 120.200 -0.144 0.000 2.209 73 E HA -0.174 4.176 4.350 0.000 0.000 0.196 73 E C 1.945 178.398 176.600 -0.244 0.000 0.993 73 E CA 0.449 56.761 56.400 -0.146 0.000 0.819 73 E CB -0.039 29.594 29.700 -0.111 0.000 0.745 73 E HN 0.341 nan 8.360 nan 0.000 0.477 74 L N 1.240 122.249 121.223 -0.357 0.000 2.102 74 L HA -0.066 4.275 4.340 0.000 0.000 0.202 74 L C 1.888 178.238 176.870 -0.867 0.000 1.076 74 L CA 1.613 56.045 54.840 -0.680 0.000 0.761 74 L CB -0.158 41.458 42.059 -0.738 0.000 0.921 74 L HN -0.069 nan 8.230 nan 0.000 0.444 75 E N -0.640 119.258 120.200 -0.504 0.000 2.187 75 E HA -0.284 4.066 4.350 0.000 0.000 0.199 75 E C 1.920 178.411 176.600 -0.182 0.000 1.004 75 E CA 2.062 58.309 56.400 -0.254 0.000 0.813 75 E CB -0.237 29.379 29.700 -0.140 0.000 0.736 75 E HN 0.784 nan 8.360 nan 0.000 0.468 76 T N -1.692 112.745 114.554 -0.194 0.000 2.809 76 T HA -0.117 4.233 4.350 0.000 0.000 0.260 76 T C 2.158 176.831 174.700 -0.045 0.000 1.039 76 T CA 1.514 63.569 62.100 -0.076 0.000 1.141 76 T CB -0.859 68.008 68.868 -0.001 0.000 0.869 76 T HN 0.153 nan 8.240 nan 0.000 0.437 77 T N 0.877 115.337 114.554 -0.156 0.000 2.778 77 T HA -0.109 4.241 4.350 0.000 0.000 0.269 77 T C 1.646 176.335 174.700 -0.017 0.000 1.050 77 T CA 1.190 63.234 62.100 -0.092 0.000 1.137 77 T CB -1.223 67.495 68.868 -0.249 0.000 0.860 77 T HN 0.495 nan 8.240 nan 0.000 0.468 78 F N 1.518 121.403 119.950 -0.107 0.000 2.250 78 F HA -0.066 4.461 4.527 0.000 0.000 0.301 78 F C 2.873 178.631 175.800 -0.069 0.000 1.077 78 F CA 0.212 58.149 58.000 -0.104 0.000 1.348 78 F CB -0.119 38.789 39.000 -0.154 0.000 1.040 78 F HN 0.009 nan 8.300 nan 0.000 0.509 79 R N -0.297 120.238 120.500 0.059 0.000 2.100 79 R HA -0.025 4.315 4.340 0.000 0.000 0.220 79 R C 0.790 176.965 176.300 -0.207 0.000 1.091 79 R CA 0.720 56.742 56.100 -0.131 0.000 0.986 79 R CB -0.932 29.190 30.300 -0.297 0.000 0.888 79 R HN 0.206 nan 8.270 nan 0.000 0.444 80 F N 1.421 121.387 119.950 0.027 0.000 2.949 80 F HA 0.243 4.770 4.527 0.000 0.000 0.291 80 F C 0.551 176.371 175.800 0.034 0.000 1.214 80 F CA -0.402 57.608 58.000 0.017 0.000 1.381 80 F CB -0.221 38.775 39.000 -0.006 0.000 1.066 80 F HN -0.131 nan 8.300 nan 0.000 0.520 81 N N 0.707 119.512 118.700 0.174 0.000 2.716 81 N HA 0.024 4.764 4.740 0.000 0.000 0.245 81 N C 0.491 176.066 175.510 0.109 0.000 1.495 81 N CA 0.009 53.151 53.050 0.154 0.000 0.759 81 N CB 0.260 38.865 38.487 0.197 0.000 1.261 81 N HN 0.071 nan 8.380 nan 0.000 0.515 82 D N 1.247 121.694 120.400 0.077 0.000 2.345 82 D HA -0.296 4.344 4.640 0.000 0.000 0.190 82 D C 1.749 178.072 176.300 0.038 0.000 1.024 82 D CA 1.915 55.939 54.000 0.040 0.000 0.893 82 D CB -0.248 40.563 40.800 0.018 0.000 0.907 82 D HN 0.621 nan 8.370 nan 0.000 0.452 83 A N 0.860 123.710 122.820 0.050 0.000 1.881 83 A HA -0.190 4.130 4.320 0.000 0.000 0.219 83 A C 1.546 179.187 177.584 0.095 0.000 1.215 83 A CA 1.629 53.702 52.037 0.060 0.000 0.648 83 A CB -0.877 18.169 19.000 0.075 0.000 0.832 83 A HN 0.248 nan 8.150 nan 0.000 0.455 84 V N 0.754 120.739 119.914 0.119 0.000 2.637 84 V HA 0.326 4.446 4.120 0.000 0.000 0.296 84 V C 0.600 176.720 176.094 0.044 0.000 1.046 84 V CA -0.139 62.224 62.300 0.104 0.000 1.066 84 V CB 0.307 32.234 31.823 0.173 0.000 0.968 84 V HN 0.414 nan 8.190 nan 0.000 0.483 85 I N 5.195 125.759 120.570 -0.009 0.000 6.424 85 I HA 0.440 4.610 4.170 0.000 0.000 0.182 85 I C 0.834 176.912 176.117 -0.065 0.000 0.947 85 I CA -0.933 60.349 61.300 -0.031 0.000 1.981 85 I CB -0.145 37.824 38.000 -0.051 0.000 1.368 85 I HN 0.414 nan 8.210 nan 0.000 0.516 86 R N 2.262 122.709 120.500 -0.088 0.000 2.484 86 R HA 0.083 4.423 4.340 0.000 0.000 0.293 86 R C -0.515 175.707 176.300 -0.129 0.000 1.023 86 R CA 0.398 56.448 56.100 -0.084 0.000 1.037 86 R CB 0.168 30.429 30.300 -0.065 0.000 0.951 86 R HN 0.640 nan 8.270 nan 0.000 0.418 87 S N 4.020 119.654 115.700 -0.111 0.000 2.568 87 S HA 0.726 5.196 4.470 0.000 0.000 0.293 87 S C -0.567 173.981 174.600 -0.088 0.000 1.089 87 S CA -0.868 57.237 58.200 -0.159 0.000 0.945 87 S CB 1.826 64.864 63.200 -0.271 0.000 1.077 87 S HN 0.657 nan 8.310 nan 0.000 0.485 88 M N 3.204 122.756 119.600 -0.080 0.000 2.569 88 M HA 0.732 5.212 4.480 0.000 0.000 0.279 88 M C -2.226 174.074 176.300 -0.000 0.000 1.253 88 M CA -0.737 54.547 55.300 -0.026 0.000 0.867 88 M CB 2.120 34.711 32.600 -0.015 0.000 1.727 88 M HN 0.781 nan 8.290 nan 0.000 0.467 89 V N 5.051 124.975 119.914 0.018 0.000 2.697 89 V HA 0.437 4.557 4.120 0.000 0.000 0.296 89 V C -1.194 174.940 176.094 0.067 0.000 1.140 89 V CA -0.570 61.755 62.300 0.042 0.000 0.921 89 V CB 2.131 33.953 31.823 -0.002 0.000 1.036 89 V HN 0.994 nan 8.190 nan 0.000 0.438 90 M N 5.128 124.800 119.600 0.120 0.000 2.310 90 M HA 0.588 5.068 4.480 0.000 0.000 0.241 90 M C 0.627 177.092 176.300 0.276 0.000 1.162 90 M CA -0.526 54.859 55.300 0.143 0.000 0.958 90 M CB 1.210 33.875 32.600 0.108 0.000 1.348 90 M HN 0.879 nan 8.290 nan 0.000 0.541 91 R N -0.906 119.722 120.500 0.214 0.000 2.751 91 R HA 0.510 4.850 4.340 0.000 0.000 0.217 91 R C 0.968 177.295 176.300 0.045 0.000 1.436 91 R CA -0.589 55.639 56.100 0.212 0.000 1.006 91 R CB -0.621 29.748 30.300 0.115 0.000 2.065 91 R HN 0.480 nan 8.270 nan 0.000 0.525 92 T N 0.413 114.904 114.554 -0.104 0.000 2.508 92 T HA -0.061 4.289 4.350 0.000 0.000 0.249 92 T C 0.075 174.675 174.700 -0.166 0.000 1.173 92 T CA 1.565 63.551 62.100 -0.190 0.000 1.275 92 T CB -0.540 68.107 68.868 -0.367 0.000 0.883 92 T HN 0.677 nan 8.240 nan 0.000 0.394 93 K N -0.049 120.215 120.400 -0.226 0.000 3.341 93 K HA -0.188 4.132 4.320 0.000 0.000 0.305 93 K C -0.434 176.078 176.600 -0.147 0.000 1.270 93 K CA 0.769 56.941 56.287 -0.191 0.000 0.897 93 K CB -2.309 30.145 32.500 -0.075 0.000 1.264 93 K HN 0.816 nan 8.250 nan 0.000 0.468 94 H N -1.643 117.232 119.070 -0.325 0.000 3.905 94 H HA -0.041 4.515 4.556 0.000 0.000 0.316 94 H C 0.266 175.514 175.328 -0.133 0.000 0.831 94 H CA -0.224 55.633 56.048 -0.318 0.000 0.929 94 H CB -0.493 29.172 29.762 -0.163 0.000 1.374 94 H HN 0.541 nan 8.280 nan 0.000 0.337 95 A N 3.719 126.639 122.820 0.167 0.000 2.538 95 A HA 0.092 4.412 4.320 0.000 0.000 0.282 95 A C 0.877 178.477 177.584 0.026 0.000 0.945 95 A CA 0.920 53.016 52.037 0.097 0.000 1.041 95 A CB -0.216 18.432 19.000 -0.586 0.000 0.791 95 A HN 0.417 nan 8.150 nan 0.000 0.445 96 V N 3.318 123.280 119.914 0.081 0.000 3.214 96 V HA 0.707 4.827 4.120 0.000 0.000 0.306 96 V C 0.818 176.978 176.094 0.109 0.000 1.078 96 V CA -0.089 62.262 62.300 0.086 0.000 1.077 96 V CB 1.451 33.331 31.823 0.095 0.000 1.121 96 V HN 0.984 nan 8.190 nan 0.000 0.468 97 T N 1.007 115.621 114.554 0.101 0.000 2.885 97 T HA 0.446 4.796 4.350 0.000 0.000 0.322 97 T C -0.518 174.238 174.700 0.093 0.000 1.387 97 T CA -0.218 61.948 62.100 0.110 0.000 1.041 97 T CB 1.793 70.723 68.868 0.103 0.000 1.287 97 T HN 1.183 nan 8.240 nan 0.000 0.491 98 E N 1.505 121.761 120.200 0.094 0.000 6.948 98 E HA -0.137 4.213 4.350 0.000 0.000 0.167 98 E C 0.316 176.963 176.600 0.078 0.000 1.490 98 E CA 1.468 57.915 56.400 0.077 0.000 2.589 98 E CB -1.239 28.494 29.700 0.054 0.000 1.795 98 E HN 2.374 nan 8.360 nan 0.000 0.425 99 A N -0.597 122.255 122.820 0.053 0.000 6.086 99 A HA 0.042 4.362 4.320 0.000 0.000 0.252 99 A C 0.811 178.433 177.584 0.064 0.000 2.197 99 A CA 2.925 54.989 52.037 0.044 0.000 0.706 99 A CB -2.222 16.808 19.000 0.051 0.000 1.023 99 A HN 2.566 nan 8.150 nan 0.000 0.358 100 S N 0.000 115.745 115.700 0.075 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.282 58.200 0.137 0.000 1.107 100 S CB 0.000 63.384 63.200 0.306 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517