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 1yvs_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.038 176.094 -0.093 0.000 1.182 3 V CA 0.000 62.237 62.300 -0.104 0.000 1.235 3 V CB 0.000 31.760 31.823 -0.106 0.000 1.184 4 I N 4.625 125.130 120.570 -0.108 0.000 2.307 4 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 4 I C -0.163 175.932 176.117 -0.037 0.000 1.021 4 I CA 0.276 61.540 61.300 -0.061 0.000 1.224 4 I CB 0.591 38.548 38.000 -0.072 0.000 1.376 4 I HN 0.796 nan 8.210 nan 0.000 0.470 5 N N 3.019 121.696 118.700 -0.039 0.000 2.217 5 N HA -0.006 4.734 4.740 -0.000 0.000 0.239 5 N C -0.086 175.378 175.510 -0.077 0.000 1.330 5 N CA -0.359 52.669 53.050 -0.037 0.000 0.838 5 N CB 0.350 38.758 38.487 -0.133 0.000 1.287 5 N HN 0.473 nan 8.380 nan 0.000 0.498 6 T N -3.073 111.451 114.554 -0.049 0.000 2.927 6 T HA 0.458 4.808 4.350 -0.000 0.000 0.281 6 T C 0.975 175.649 174.700 -0.044 0.000 0.998 6 T CA -0.574 61.486 62.100 -0.066 0.000 1.019 6 T CB 0.656 69.536 68.868 0.019 0.000 1.061 6 T HN -0.142 nan 8.240 nan 0.000 0.518 7 F N 0.772 120.744 119.950 0.037 0.000 2.095 7 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 7 F C 2.399 178.221 175.800 0.038 0.000 1.104 7 F CA 1.667 59.687 58.000 0.033 0.000 1.232 7 F CB -0.454 38.560 39.000 0.024 0.000 0.987 7 F HN 0.610 nan 8.300 nan 0.000 0.475 8 D N -0.687 119.854 120.400 0.234 0.000 2.194 8 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 8 D C 2.486 178.861 176.300 0.124 0.000 0.964 8 D CA 1.295 55.384 54.000 0.149 0.000 0.846 8 D CB -0.685 40.183 40.800 0.112 0.000 0.962 8 D HN 0.363 nan 8.370 nan 0.000 0.490 9 G N 1.012 109.878 108.800 0.111 0.000 2.402 9 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 9 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 9 G C 1.867 176.851 174.900 0.140 0.000 1.162 9 G CA 0.440 45.606 45.100 0.110 0.000 0.777 9 G HN 0.190 nan 8.290 nan 0.000 0.539 10 V N 1.450 121.432 119.914 0.112 0.000 2.379 10 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 10 V C 3.303 179.482 176.094 0.141 0.000 1.044 10 V CA 1.809 64.172 62.300 0.106 0.000 1.036 10 V CB -0.730 31.110 31.823 0.028 0.000 0.664 10 V HN 0.454 nan 8.190 nan 0.000 0.453 11 A N 0.117 123.017 122.820 0.133 0.000 1.908 11 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 11 A C 1.986 179.643 177.584 0.122 0.000 1.181 11 A CA 2.128 54.238 52.037 0.122 0.000 0.627 11 A CB -0.599 18.472 19.000 0.117 0.000 0.818 11 A HN 0.551 nan 8.150 nan 0.000 0.445 12 D N -1.875 118.602 120.400 0.129 0.000 2.144 12 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 12 D C 1.688 178.065 176.300 0.128 0.000 0.978 12 D CA 1.346 55.408 54.000 0.104 0.000 0.833 12 D CB -0.438 40.419 40.800 0.095 0.000 0.961 12 D HN 0.597 nan 8.370 nan 0.000 0.470 13 Y N 1.448 121.809 120.300 0.101 0.000 2.181 13 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 13 Y C 2.270 178.269 175.900 0.166 0.000 1.146 13 Y CA 1.137 59.344 58.100 0.178 0.000 1.164 13 Y CB -0.304 38.241 38.460 0.142 0.000 0.982 13 Y HN -0.109 nan 8.280 nan 0.000 0.515 14 L N -0.305 121.095 121.223 0.294 0.000 2.083 14 L HA -0.280 4.060 4.340 -0.000 0.000 0.209 14 L C 2.488 179.449 176.870 0.151 0.000 1.083 14 L CA 1.627 56.598 54.840 0.218 0.000 0.752 14 L CB -0.528 41.624 42.059 0.155 0.000 0.899 14 L HN 0.288 nan 8.230 nan 0.000 0.433 15 Q N -1.059 118.790 119.800 0.081 0.000 2.167 15 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 15 Q C 2.086 177.979 176.000 -0.179 0.000 0.970 15 Q CA 1.829 57.653 55.803 0.034 0.000 0.855 15 Q CB 0.095 28.845 28.738 0.020 0.000 0.911 15 Q HN 0.491 nan 8.270 nan 0.000 0.438 16 T N -0.872 113.511 114.554 -0.285 0.000 2.852 16 T HA -0.052 4.298 4.350 -0.000 0.000 0.256 16 T C 0.874 175.069 174.700 -0.843 0.000 1.038 16 T CA 0.935 62.689 62.100 -0.578 0.000 1.141 16 T CB -0.079 68.403 68.868 -0.644 0.000 0.869 16 T HN 0.282 nan 8.240 nan 0.000 0.439 17 Y N -0.240 119.786 120.300 -0.458 0.000 2.458 17 Y HA 0.301 4.851 4.550 -0.000 0.000 0.254 17 Y C 0.669 176.471 175.900 -0.164 0.000 1.120 17 Y CA -0.560 57.313 58.100 -0.377 0.000 1.282 17 Y CB -0.290 37.873 38.460 -0.494 0.000 1.109 17 Y HN 0.390 nan 8.280 nan 0.000 0.526 18 H N 0.408 119.514 119.070 0.061 0.000 2.862 18 H HA -0.202 4.354 4.556 -0.000 0.000 0.290 18 H C -0.136 175.251 175.328 0.099 0.000 1.211 18 H CA 0.770 56.855 56.048 0.061 0.000 1.140 18 H CB -1.353 28.424 29.762 0.026 0.000 1.341 18 H HN 0.419 nan 8.280 nan 0.000 0.392 19 K N -0.664 119.897 120.400 0.269 0.000 2.625 19 K HA 0.473 4.793 4.320 -0.000 0.000 0.284 19 K C -1.101 175.665 176.600 0.276 0.000 0.984 19 K CA -1.051 55.367 56.287 0.218 0.000 0.865 19 K CB 1.492 34.105 32.500 0.187 0.000 1.468 19 K HN 0.011 nan 8.250 nan 0.000 0.407 20 L N 1.515 122.803 121.223 0.108 0.000 2.452 20 L HA 0.306 4.646 4.340 -0.000 0.000 0.267 20 L C -1.968 174.864 176.870 -0.062 0.000 1.188 20 L CA -1.812 53.011 54.840 -0.027 0.000 0.821 20 L CB 0.265 42.196 42.059 -0.213 0.000 1.102 20 L HN 0.546 nan 8.230 nan 0.000 0.470 21 P HA -0.011 nan 4.420 nan 0.000 0.271 21 P C -0.234 176.973 177.300 -0.155 0.000 1.233 21 P CA -0.232 62.502 63.100 -0.609 0.000 0.789 21 P CB 0.429 31.787 31.700 -0.570 0.000 0.951 22 D N 0.313 120.611 120.400 -0.170 0.000 2.378 22 D HA -0.113 4.527 4.640 -0.000 0.000 0.222 22 D C 1.116 177.358 176.300 -0.097 0.000 0.980 22 D CA 0.811 54.758 54.000 -0.087 0.000 0.907 22 D CB -0.471 40.279 40.800 -0.083 0.000 0.899 22 D HN 0.470 nan 8.370 nan 0.000 0.527 23 N N -0.210 118.400 118.700 -0.151 0.000 2.398 23 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 23 N C -0.225 175.052 175.510 -0.389 0.000 1.122 23 N CA -0.051 52.842 53.050 -0.262 0.000 0.866 23 N CB -0.109 38.180 38.487 -0.331 0.000 0.970 23 N HN 0.121 nan 8.380 nan 0.000 0.462 24 Y N 1.404 121.622 120.300 -0.136 0.000 2.361 24 Y HA 0.536 5.086 4.550 -0.000 0.000 0.332 24 Y C 0.582 176.421 175.900 -0.101 0.000 1.101 24 Y CA -1.045 56.981 58.100 -0.122 0.000 1.137 24 Y CB 1.451 39.844 38.460 -0.112 0.000 1.207 24 Y HN -0.028 nan 8.280 nan 0.000 0.463 25 I N -0.667 119.927 120.570 0.040 0.000 2.769 25 I HA 0.632 4.802 4.170 -0.000 0.000 0.298 25 I C -0.139 175.978 176.117 0.001 0.000 1.128 25 I CA -1.124 60.177 61.300 0.000 0.000 1.031 25 I CB 2.173 40.141 38.000 -0.053 0.000 1.235 25 I HN 0.565 nan 8.210 nan 0.000 0.423 26 T N 0.631 115.192 114.554 0.012 0.000 2.766 26 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 26 T C 0.814 175.524 174.700 0.016 0.000 1.024 26 T CA -0.258 61.853 62.100 0.018 0.000 1.018 26 T CB 1.218 70.104 68.868 0.030 0.000 1.002 26 T HN 0.826 nan 8.240 nan 0.000 0.532 27 K N 0.184 120.616 120.400 0.054 0.000 2.097 27 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 27 K C 2.777 179.477 176.600 0.166 0.000 1.049 27 K CA 1.431 57.800 56.287 0.138 0.000 0.933 27 K CB -0.350 32.265 32.500 0.192 0.000 0.717 27 K HN 0.561 nan 8.250 nan 0.000 0.442 28 S N 1.009 116.773 115.700 0.106 0.000 2.356 28 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 28 S C 1.670 176.322 174.600 0.087 0.000 1.032 28 S CA 1.366 59.622 58.200 0.092 0.000 1.005 28 S CB -0.186 63.051 63.200 0.061 0.000 0.867 28 S HN 0.347 nan 8.310 nan 0.000 0.449 29 E N 1.164 121.401 120.200 0.061 0.000 2.077 29 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 29 E C 2.356 178.990 176.600 0.056 0.000 0.989 29 E CA 1.029 57.455 56.400 0.044 0.000 0.800 29 E CB -0.263 29.448 29.700 0.018 0.000 0.746 29 E HN 0.510 nan 8.360 nan 0.000 0.452 30 A N 1.226 124.082 122.820 0.060 0.000 1.902 30 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 30 A C 2.062 179.801 177.584 0.257 0.000 1.181 30 A CA 1.474 53.559 52.037 0.081 0.000 0.623 30 A CB -0.445 18.501 19.000 -0.091 0.000 0.818 30 A HN 0.174 nan 8.150 nan 0.000 0.443 31 Q N -0.746 119.230 119.800 0.294 0.000 2.124 31 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 31 Q C 2.373 178.452 176.000 0.132 0.000 0.977 31 Q CA 1.269 57.212 55.803 0.232 0.000 0.850 31 Q CB -0.383 28.460 28.738 0.174 0.000 0.901 31 Q HN 0.686 nan 8.270 nan 0.000 0.429 32 A N 0.709 123.590 122.820 0.102 0.000 1.972 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 32 A C 1.879 179.502 177.584 0.065 0.000 1.169 32 A CA 1.049 53.126 52.037 0.067 0.000 0.635 32 A CB -0.469 18.562 19.000 0.051 0.000 0.810 32 A HN 0.309 nan 8.150 nan 0.000 0.446 33 L N -1.884 119.388 121.223 0.082 0.000 2.554 33 L HA 0.180 4.520 4.340 -0.000 0.000 0.226 33 L C 1.700 178.625 176.870 0.091 0.000 1.137 33 L CA 0.638 55.521 54.840 0.073 0.000 0.863 33 L CB -0.097 41.998 42.059 0.060 0.000 0.985 33 L HN 0.602 nan 8.230 nan 0.000 0.451 34 G N -1.246 107.622 108.800 0.114 0.000 2.192 34 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.193 34 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.193 34 G C -0.236 174.752 174.900 0.146 0.000 0.999 34 G CA -0.412 44.749 45.100 0.102 0.000 0.659 34 G HN 0.272 nan 8.290 nan 0.000 0.503 35 W N 1.895 123.198 121.300 0.004 0.000 2.287 35 W HA 0.578 5.238 4.660 0.000 0.000 0.313 35 W C -0.288 176.235 176.519 0.007 0.000 1.267 35 W CA -0.516 56.832 57.345 0.004 0.000 1.201 35 W CB 1.146 30.606 29.460 0.000 0.000 1.196 35 W HN 0.249 nan 8.180 nan 0.000 0.536 36 V N 7.420 126.905 119.914 -0.716 0.000 2.443 36 V HA 0.493 4.613 4.120 -0.000 0.000 0.293 36 V C 0.425 175.810 176.094 -1.182 0.000 1.021 36 V CA -1.291 60.539 62.300 -0.783 0.000 0.848 36 V CB 0.579 32.191 31.823 -0.353 0.000 0.998 36 V HN 0.806 nan 8.190 nan 0.000 0.424 37 A N 3.736 125.662 122.820 -1.492 0.000 2.566 37 A HA 0.341 4.661 4.320 -0.000 0.000 0.245 37 A C 0.769 178.112 177.584 -0.402 0.000 1.056 37 A CA 0.679 52.144 52.037 -0.953 0.000 0.757 37 A CB 0.195 18.873 19.000 -0.538 0.000 0.979 37 A HN 0.946 nan 8.150 nan 0.000 0.508 38 S N 1.414 116.988 115.700 -0.211 0.000 2.580 38 S HA 0.296 4.766 4.470 -0.000 0.000 0.274 38 S C 0.745 175.301 174.600 -0.072 0.000 1.329 38 S CA -0.290 57.842 58.200 -0.113 0.000 1.036 38 S CB 0.517 63.679 63.200 -0.064 0.000 0.919 38 S HN 0.626 nan 8.310 nan 0.000 0.515 39 K N 2.497 122.865 120.400 -0.053 0.000 2.414 39 K HA 0.233 4.553 4.320 -0.000 0.000 0.204 39 K C 1.416 178.009 176.600 -0.012 0.000 1.026 39 K CA 0.085 56.354 56.287 -0.029 0.000 1.108 39 K CB 0.276 32.759 32.500 -0.028 0.000 0.855 39 K HN 0.724 nan 8.250 nan 0.000 0.517 40 G N 0.719 109.508 108.800 -0.018 0.000 2.985 40 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.209 40 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.209 40 G C 0.294 175.182 174.900 -0.021 0.000 1.165 40 G CA -0.077 45.022 45.100 -0.002 0.000 0.776 40 G HN 0.102 nan 8.290 nan 0.000 0.541 41 N N 1.019 119.699 118.700 -0.032 0.000 2.500 41 N HA 0.154 4.894 4.740 -0.000 0.000 0.236 41 N C 1.228 176.776 175.510 0.063 0.000 1.022 41 N CA -0.659 52.393 53.050 0.003 0.000 0.935 41 N CB 1.225 39.691 38.487 -0.035 0.000 1.147 41 N HN -0.054 nan 8.380 nan 0.000 0.512 42 L N 4.622 125.915 121.223 0.116 0.000 2.129 42 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 42 L C 1.940 178.890 176.870 0.133 0.000 1.087 42 L CA 1.950 56.853 54.840 0.105 0.000 0.757 42 L CB -0.669 41.423 42.059 0.056 0.000 0.896 42 L HN 0.651 nan 8.230 nan 0.000 0.434 43 A N -1.128 121.791 122.820 0.165 0.000 2.024 43 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 43 A C 1.962 179.583 177.584 0.062 0.000 1.164 43 A CA 1.808 53.907 52.037 0.102 0.000 0.643 43 A CB -0.664 18.368 19.000 0.053 0.000 0.806 43 A HN 0.526 nan 8.150 nan 0.000 0.451 44 D N -0.479 119.953 120.400 0.053 0.000 2.144 44 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 44 D C 2.109 178.433 176.300 0.040 0.000 0.978 44 D CA 1.977 56.002 54.000 0.042 0.000 0.833 44 D CB -0.139 40.683 40.800 0.036 0.000 0.961 44 D HN 0.493 nan 8.370 nan 0.000 0.470 45 V N -2.618 117.321 119.914 0.041 0.000 3.307 45 V HA 0.533 4.653 4.120 -0.000 0.000 0.253 45 V C 0.777 176.894 176.094 0.039 0.000 1.149 45 V CA 0.535 62.856 62.300 0.036 0.000 1.112 45 V CB 0.157 31.997 31.823 0.029 0.000 0.777 45 V HN 0.075 nan 8.190 nan 0.000 0.464 46 A N 0.946 123.796 122.820 0.050 0.000 3.156 46 A HA 0.744 5.064 4.320 -0.000 0.000 0.311 46 A C -3.011 174.614 177.584 0.068 0.000 1.129 46 A CA -1.110 50.959 52.037 0.053 0.000 0.809 46 A CB 0.244 19.274 19.000 0.051 0.000 1.257 46 A HN 0.329 nan 8.150 nan 0.000 0.491 47 P HA 0.311 nan 4.420 nan 0.000 0.266 47 P C 1.264 178.598 177.300 0.057 0.000 1.195 47 P CA 2.077 65.209 63.100 0.054 0.000 0.768 47 P CB 0.846 32.569 31.700 0.038 0.000 0.838 48 G N 0.984 109.820 108.800 0.059 0.000 2.184 48 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 48 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 48 G C 0.208 175.158 174.900 0.084 0.000 0.975 48 G CA 0.087 45.221 45.100 0.058 0.000 0.642 48 G HN 0.508 nan 8.290 nan 0.000 0.536 49 K N 0.196 120.663 120.400 0.111 0.000 2.139 49 K HA 0.784 5.104 4.320 -0.000 0.000 0.243 49 K C -0.211 176.489 176.600 0.167 0.000 0.983 49 K CA -0.385 55.969 56.287 0.111 0.000 0.890 49 K CB 1.788 34.336 32.500 0.079 0.000 1.090 49 K HN 0.137 nan 8.250 nan 0.000 0.445 50 S N 0.563 116.327 115.700 0.108 0.000 2.569 50 S HA 0.470 4.940 4.470 -0.000 0.000 0.280 50 S C -0.381 174.216 174.600 -0.005 0.000 1.111 50 S CA -0.818 57.419 58.200 0.062 0.000 0.887 50 S CB 1.250 64.520 63.200 0.118 0.000 1.095 50 S HN 0.322 nan 8.310 nan 0.000 0.476 51 I N 2.415 122.936 120.570 -0.083 0.000 2.496 51 I HA 0.572 4.742 4.170 -0.000 0.000 0.285 51 I C 0.865 177.001 176.117 0.031 0.000 1.080 51 I CA 0.574 61.853 61.300 -0.034 0.000 1.404 51 I CB 0.181 38.137 38.000 -0.074 0.000 1.403 51 I HN 0.841 nan 8.210 nan 0.000 0.539 52 G N 2.652 111.496 108.800 0.073 0.000 2.556 52 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 52 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 52 G C -0.058 174.936 174.900 0.157 0.000 1.516 52 G CA 0.128 45.306 45.100 0.130 0.000 0.824 52 G HN 0.931 nan 8.290 nan 0.000 0.535 53 G N -0.079 108.853 108.800 0.221 0.000 2.211 53 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 53 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 53 G C -0.055 174.928 174.900 0.138 0.000 0.997 53 G CA 0.344 45.579 45.100 0.225 0.000 0.652 53 G HN 0.792 nan 8.290 nan 0.000 0.500 54 D N 0.787 121.256 120.400 0.115 0.000 2.344 54 D HA 0.383 5.023 4.640 -0.000 0.000 0.244 54 D C 0.908 177.247 176.300 0.066 0.000 1.134 54 D CA -0.191 53.859 54.000 0.082 0.000 0.930 54 D CB 0.972 41.825 40.800 0.087 0.000 1.175 54 D HN 0.023 nan 8.370 nan 0.000 0.437 55 I N 1.588 122.184 120.570 0.043 0.000 2.556 55 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 55 I C 0.157 176.320 176.117 0.076 0.000 1.114 55 I CA -0.005 61.314 61.300 0.032 0.000 1.418 55 I CB -0.196 37.799 38.000 -0.008 0.000 1.394 55 I HN 0.198 nan 8.210 nan 0.000 0.552 56 F N 5.675 125.585 119.950 -0.067 0.000 2.388 56 F HA 0.278 4.805 4.527 0.000 0.000 0.358 56 F C 1.317 177.053 175.800 -0.107 0.000 1.122 56 F CA -0.206 57.718 58.000 -0.127 0.000 1.056 56 F CB 1.341 40.252 39.000 -0.150 0.000 1.155 56 F HN 0.500 nan 8.300 nan 0.000 0.461 57 S N 3.481 118.763 115.700 -0.697 0.000 2.382 57 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 57 S C 0.833 175.075 174.600 -0.597 0.000 1.027 57 S CA 1.418 59.300 58.200 -0.530 0.000 0.991 57 S CB -0.531 62.420 63.200 -0.415 0.000 0.823 57 S HN 0.843 nan 8.310 nan 0.000 0.469 58 N N 0.169 118.190 118.700 -1.131 0.000 2.758 58 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 58 N C 0.588 175.874 175.510 -0.373 0.000 1.076 58 N CA 0.359 53.005 53.050 -0.674 0.000 0.696 58 N CB -0.889 37.380 38.487 -0.362 0.000 0.979 58 N HN 0.225 nan 8.380 nan 0.000 0.550 59 R N 0.097 120.373 120.500 -0.374 0.000 2.120 59 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 59 R C 1.238 177.450 176.300 -0.147 0.000 1.123 59 R CA 1.643 57.613 56.100 -0.217 0.000 0.975 59 R CB -0.128 30.053 30.300 -0.199 0.000 0.866 59 R HN 0.553 nan 8.270 nan 0.000 0.446 60 E N -0.645 119.474 120.200 -0.134 0.000 2.152 60 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 60 E C 1.065 177.628 176.600 -0.062 0.000 0.983 60 E CA 0.994 57.358 56.400 -0.059 0.000 0.818 60 E CB -0.049 29.658 29.700 0.013 0.000 0.758 60 E HN 0.528 nan 8.360 nan 0.000 0.467 61 G N 0.657 109.392 108.800 -0.109 0.000 2.149 61 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.235 61 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.235 61 G C 0.655 175.481 174.900 -0.123 0.000 1.018 61 G CA 0.607 45.637 45.100 -0.116 0.000 0.728 61 G HN 0.276 nan 8.290 nan 0.000 0.508 62 K N -0.890 119.427 120.400 -0.138 0.000 2.365 62 K HA 0.268 4.588 4.320 -0.000 0.000 0.197 62 K C 1.125 177.508 176.600 -0.362 0.000 1.042 62 K CA 0.337 56.553 56.287 -0.117 0.000 0.987 62 K CB 0.352 32.924 32.500 0.120 0.000 0.779 62 K HN 0.436 nan 8.250 nan 0.000 0.484 63 L N 3.103 123.957 121.223 -0.614 0.000 2.322 63 L HA 0.290 4.630 4.340 -0.000 0.000 0.279 63 L C -2.205 174.404 176.870 -0.435 0.000 1.036 63 L CA -2.508 51.774 54.840 -0.929 0.000 0.807 63 L CB 1.071 42.109 42.059 -1.703 0.000 1.226 63 L HN -0.125 nan 8.230 nan 0.000 0.433 64 P HA 0.044 nan 4.420 nan 0.000 0.266 64 P C -0.225 177.198 177.300 0.206 0.000 1.215 64 P CA -0.011 63.118 63.100 0.048 0.000 0.763 64 P CB 0.721 32.505 31.700 0.140 0.000 0.806 65 G N 2.684 111.553 108.800 0.114 0.000 2.462 65 G HA2 0.590 4.550 3.960 -0.000 0.000 0.319 65 G HA3 0.590 4.550 3.960 -0.000 0.000 0.319 65 G C -0.859 174.078 174.900 0.062 0.000 1.171 65 G CA -0.440 44.734 45.100 0.124 0.000 0.920 65 G HN 0.622 nan 8.290 nan 0.000 0.499 66 K N -0.525 119.890 120.400 0.024 0.000 2.625 66 K HA 0.310 4.630 4.320 -0.000 0.000 0.284 66 K C -0.893 175.685 176.600 -0.036 0.000 0.984 66 K CA -0.644 55.635 56.287 -0.012 0.000 0.865 66 K CB 1.421 33.904 32.500 -0.028 0.000 1.468 66 K HN 0.463 nan 8.250 nan 0.000 0.407 67 S N 0.684 116.363 115.700 -0.036 0.000 2.498 67 S HA 0.355 4.825 4.470 -0.000 0.000 0.281 67 S C 0.913 175.476 174.600 -0.061 0.000 1.265 67 S CA 1.079 59.254 58.200 -0.042 0.000 1.071 67 S CB 0.631 63.812 63.200 -0.031 0.000 0.894 67 S HN 0.917 nan 8.310 nan 0.000 0.491 68 G N 3.069 111.826 108.800 -0.071 0.000 2.195 68 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 68 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 68 G C 0.129 174.946 174.900 -0.137 0.000 0.984 68 G CA 0.093 45.140 45.100 -0.088 0.000 0.633 68 G HN 0.708 nan 8.290 nan 0.000 0.525 69 R N 1.448 121.850 120.500 -0.163 0.000 2.221 69 R HA 0.548 4.888 4.340 -0.000 0.000 0.327 69 R C 0.322 176.444 176.300 -0.296 0.000 1.033 69 R CA 0.504 56.435 56.100 -0.281 0.000 0.887 69 R CB 0.501 30.609 30.300 -0.320 0.000 1.057 69 R HN 0.348 nan 8.270 nan 0.000 0.455 70 T N 0.797 115.134 114.554 -0.363 0.000 2.888 70 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 70 T C -0.753 173.695 174.700 -0.420 0.000 1.017 70 T CA -0.747 61.191 62.100 -0.270 0.000 1.022 70 T CB 0.987 69.748 68.868 -0.178 0.000 1.013 70 T HN 0.573 nan 8.240 nan 0.000 0.465 71 W N 1.083 122.281 121.300 -0.169 0.000 2.606 71 W HA 0.703 5.363 4.660 -0.000 0.000 0.332 71 W C 0.644 177.036 176.519 -0.212 0.000 1.052 71 W CA -0.952 56.282 57.345 -0.184 0.000 1.223 71 W CB 1.745 31.175 29.460 -0.050 0.000 1.383 71 W HN 0.563 nan 8.180 nan 0.000 0.524 72 R N 1.263 121.648 120.500 -0.191 0.000 2.888 72 R HA 0.568 4.908 4.340 -0.000 0.000 0.266 72 R C -0.917 175.237 176.300 -0.243 0.000 1.020 72 R CA -1.171 54.733 56.100 -0.326 0.000 0.963 72 R CB 2.410 32.307 30.300 -0.671 0.000 1.197 72 R HN 0.539 nan 8.270 nan 0.000 0.481 73 E N 0.042 120.251 120.200 0.015 0.000 2.392 73 E HA 0.818 5.168 4.350 -0.000 0.000 0.269 73 E C -1.633 175.137 176.600 0.284 0.000 0.924 73 E CA -1.205 55.308 56.400 0.188 0.000 0.784 73 E CB 2.064 31.890 29.700 0.209 0.000 1.292 73 E HN 0.604 nan 8.360 nan 0.000 0.447 74 A N 1.174 124.159 122.820 0.274 0.000 2.517 74 A HA 0.517 4.837 4.320 -0.000 0.000 0.297 74 A C -1.586 176.078 177.584 0.134 0.000 1.050 74 A CA -1.000 51.165 52.037 0.213 0.000 0.694 74 A CB 1.119 20.266 19.000 0.245 0.000 1.277 74 A HN 0.568 nan 8.150 nan 0.000 0.400 75 D N 1.347 121.795 120.400 0.081 0.000 2.414 75 D HA 0.442 5.082 4.640 -0.000 0.000 0.242 75 D C 0.106 176.448 176.300 0.071 0.000 1.129 75 D CA 0.655 54.679 54.000 0.040 0.000 0.885 75 D CB 0.581 41.373 40.800 -0.012 0.000 1.198 75 D HN 0.319 nan 8.370 nan 0.000 0.437 76 I N 2.232 122.838 120.570 0.060 0.000 2.646 76 I HA 0.202 4.372 4.170 -0.000 0.000 0.299 76 I C 0.494 176.658 176.117 0.078 0.000 1.036 76 I CA -0.622 60.719 61.300 0.067 0.000 1.074 76 I CB 1.631 39.659 38.000 0.046 0.000 1.258 76 I HN 0.369 nan 8.210 nan 0.000 0.430 77 N N 2.119 120.864 118.700 0.075 0.000 2.753 77 N HA -0.292 4.448 4.740 -0.000 0.000 0.251 77 N C -0.443 175.115 175.510 0.081 0.000 1.097 77 N CA 0.789 53.874 53.050 0.059 0.000 0.786 77 N CB -1.702 36.805 38.487 0.033 0.000 1.137 77 N HN 0.647 nan 8.380 nan 0.000 0.566 78 Y N 0.763 121.069 120.300 0.009 0.000 2.335 78 Y HA 0.323 4.873 4.550 0.000 0.000 0.331 78 Y C 1.558 177.467 175.900 0.015 0.000 1.094 78 Y CA 0.825 58.933 58.100 0.013 0.000 1.253 78 Y CB 0.952 39.423 38.460 0.018 0.000 1.203 78 Y HN 0.005 nan 8.280 nan 0.000 0.508 79 T N 2.343 116.435 114.554 -0.769 0.000 3.221 79 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 79 T C -0.597 173.633 174.700 -0.783 0.000 0.988 79 T CA 0.684 62.465 62.100 -0.531 0.000 1.163 79 T CB -0.025 68.674 68.868 -0.282 0.000 1.098 79 T HN 0.655 nan 8.240 nan 0.000 0.422 80 S N -1.077 114.094 115.700 -0.882 0.000 2.615 80 S HA 0.646 5.116 4.470 -0.000 0.000 0.268 80 S C 0.079 174.525 174.600 -0.256 0.000 1.146 80 S CA 0.013 57.913 58.200 -0.499 0.000 0.818 80 S CB 1.243 64.327 63.200 -0.195 0.000 1.111 80 S HN 1.146 nan 8.310 nan 0.000 0.465 81 G N 0.522 109.309 108.800 -0.022 0.000 2.527 81 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.227 81 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.227 81 G C -0.673 174.296 174.900 0.116 0.000 1.291 81 G CA -0.283 44.790 45.100 -0.045 0.000 0.904 81 G HN 1.183 nan 8.290 nan 0.000 0.577 82 F N 2.051 122.100 119.950 0.164 0.000 2.506 82 F HA 0.480 5.007 4.527 -0.000 0.000 0.351 82 F C 1.837 177.772 175.800 0.224 0.000 1.136 82 F CA 0.214 58.305 58.000 0.150 0.000 1.298 82 F CB 0.472 39.523 39.000 0.085 0.000 1.145 82 F HN 0.443 nan 8.300 nan 0.000 0.593 83 R N 1.820 122.515 120.500 0.325 0.000 2.594 83 R HA 0.150 4.490 4.340 -0.000 0.000 0.272 83 R C 0.124 176.495 176.300 0.117 0.000 1.074 83 R CA -0.548 55.642 56.100 0.150 0.000 1.105 83 R CB 0.369 30.644 30.300 -0.041 0.000 1.008 83 R HN 0.717 nan 8.270 nan 0.000 0.472 84 N N -0.673 118.075 118.700 0.079 0.000 2.531 84 N HA 0.097 4.837 4.740 -0.000 0.000 0.301 84 N C -0.120 175.292 175.510 -0.163 0.000 1.310 84 N CA -0.696 52.352 53.050 -0.005 0.000 0.949 84 N CB 0.306 38.813 38.487 0.033 0.000 1.111 84 N HN 0.265 nan 8.380 nan 0.000 0.565 85 S N -1.819 113.778 115.700 -0.172 0.000 2.540 85 S HA 0.180 4.650 4.470 -0.000 0.000 0.218 85 S C -0.878 173.561 174.600 -0.269 0.000 0.977 85 S CA -0.310 57.718 58.200 -0.287 0.000 0.918 85 S CB -0.315 62.791 63.200 -0.156 0.000 0.806 85 S HN 0.454 nan 8.310 nan 0.000 0.496 86 D N 3.108 123.406 120.400 -0.171 0.000 2.295 86 D HA 0.366 5.006 4.640 -0.000 0.000 0.248 86 D C 0.279 176.507 176.300 -0.121 0.000 1.154 86 D CA 0.122 54.048 54.000 -0.123 0.000 0.857 86 D CB 0.705 41.477 40.800 -0.047 0.000 1.117 86 D HN 0.013 nan 8.370 nan 0.000 0.468 87 R N 1.687 122.117 120.500 -0.118 0.000 2.698 87 R HA 0.539 4.879 4.340 -0.000 0.000 0.275 87 R C -0.711 175.627 176.300 0.064 0.000 1.001 87 R CA -0.840 55.236 56.100 -0.039 0.000 0.896 87 R CB 2.270 32.499 30.300 -0.119 0.000 1.218 87 R HN 0.431 nan 8.270 nan 0.000 0.462 88 I N 2.685 123.344 120.570 0.149 0.000 2.404 88 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 88 I C -0.992 175.318 176.117 0.321 0.000 0.992 88 I CA -0.883 60.553 61.300 0.225 0.000 1.149 88 I CB 1.014 39.143 38.000 0.216 0.000 1.315 88 I HN 0.234 nan 8.210 nan 0.000 0.446 89 L N 8.567 129.998 121.223 0.346 0.000 2.322 89 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 89 L C -1.015 176.210 176.870 0.591 0.000 1.014 89 L CA -0.679 54.363 54.840 0.338 0.000 0.815 89 L CB 1.136 43.240 42.059 0.075 0.000 1.247 89 L HN 0.568 nan 8.230 nan 0.000 0.421 90 Y N 0.265 120.823 120.300 0.430 0.000 2.492 90 Y HA 0.700 5.250 4.550 0.000 0.000 0.346 90 Y C 0.015 175.906 175.900 -0.016 0.000 0.997 90 Y CA -1.362 56.922 58.100 0.306 0.000 1.025 90 Y CB 1.243 39.855 38.460 0.252 0.000 1.263 90 Y HN 0.569 nan 8.280 nan 0.000 0.454 91 S N 0.543 115.959 115.700 -0.474 0.000 2.713 91 S HA 0.330 4.800 4.470 -0.000 0.000 0.283 91 S C 0.889 174.933 174.600 -0.926 0.000 1.161 91 S CA -0.123 57.419 58.200 -1.096 0.000 0.999 91 S CB 1.205 63.400 63.200 -1.674 0.000 1.039 91 S HN 1.031 nan 8.310 nan 0.000 0.548 92 S N 0.288 115.480 115.700 -0.846 0.000 2.419 92 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 92 S C 0.889 174.925 174.600 -0.941 0.000 1.016 92 S CA 1.094 58.830 58.200 -0.773 0.000 0.974 92 S CB -0.824 62.100 63.200 -0.459 0.000 0.786 92 S HN 0.902 nan 8.310 nan 0.000 0.492 93 D N -0.840 119.110 120.400 -0.750 0.000 2.358 93 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 93 D C -0.339 175.738 176.300 -0.373 0.000 1.123 93 D CA -0.580 53.123 54.000 -0.494 0.000 0.833 93 D CB -1.203 39.460 40.800 -0.228 0.000 0.946 93 D HN 0.664 nan 8.370 nan 0.000 0.505 94 W N 0.083 121.357 121.300 -0.043 0.000 3.653 94 W HA -0.210 4.450 4.660 -0.000 0.000 0.339 94 W C -0.461 176.097 176.519 0.065 0.000 1.296 94 W CA -0.460 56.902 57.345 0.028 0.000 0.693 94 W CB -2.308 27.167 29.460 0.026 0.000 2.388 94 W HN 0.034 nan 8.180 nan 0.000 1.300 95 L N 1.901 123.197 121.223 0.121 0.000 2.375 95 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 95 L C 0.828 177.966 176.870 0.447 0.000 1.107 95 L CA -0.964 54.047 54.840 0.285 0.000 0.806 95 L CB 0.519 42.806 42.059 0.380 0.000 1.146 95 L HN -0.145 nan 8.230 nan 0.000 0.447 96 I N 2.114 122.929 120.570 0.408 0.000 2.466 96 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 96 I C -0.740 175.543 176.117 0.277 0.000 1.026 96 I CA -0.536 61.016 61.300 0.420 0.000 1.078 96 I CB 1.496 39.654 38.000 0.264 0.000 1.249 96 I HN 0.409 nan 8.210 nan 0.000 0.429 97 Y N 4.294 124.752 120.300 0.263 0.000 2.633 97 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 97 Y C 0.151 176.165 175.900 0.190 0.000 1.045 97 Y CA -0.908 57.304 58.100 0.186 0.000 1.098 97 Y CB 2.159 40.675 38.460 0.093 0.000 1.296 97 Y HN 0.489 nan 8.280 nan 0.000 0.494 98 K N -0.585 120.009 120.400 0.323 0.000 2.482 98 K HA 0.845 5.165 4.320 -0.000 0.000 0.257 98 K C -1.517 175.174 176.600 0.151 0.000 0.969 98 K CA -0.847 55.560 56.287 0.201 0.000 0.842 98 K CB 2.546 35.110 32.500 0.106 0.000 1.359 98 K HN 0.587 nan 8.250 nan 0.000 0.441 99 T N -0.119 114.438 114.554 0.005 0.000 2.956 99 T HA 0.320 4.670 4.350 -0.000 0.000 0.312 99 T C -0.256 174.338 174.700 -0.177 0.000 1.151 99 T CA -0.287 61.697 62.100 -0.194 0.000 1.024 99 T CB 1.573 70.170 68.868 -0.453 0.000 1.140 99 T HN 0.802 nan 8.240 nan 0.000 0.473 100 T N -0.412 114.037 114.554 -0.174 0.000 3.043 100 T HA 0.252 4.602 4.350 -0.000 0.000 0.272 100 T C 0.174 174.790 174.700 -0.140 0.000 0.990 100 T CA 0.119 62.139 62.100 -0.132 0.000 0.897 100 T CB -0.065 68.755 68.868 -0.080 0.000 1.111 100 T HN 0.618 nan 8.240 nan 0.000 0.529 101 D N 0.082 120.374 120.400 -0.180 0.000 2.788 101 D HA 0.128 4.768 4.640 -0.000 0.000 0.289 101 D C 0.110 176.348 176.300 -0.102 0.000 1.340 101 D CA -0.753 53.170 54.000 -0.128 0.000 0.831 101 D CB -1.415 39.317 40.800 -0.113 0.000 1.103 101 D HN 0.591 nan 8.370 nan 0.000 0.476 102 H N 0.599 119.460 119.070 -0.350 0.000 2.750 102 H HA -0.302 4.254 4.556 -0.000 0.000 0.327 102 H C -0.539 174.555 175.328 -0.389 0.000 1.199 102 H CA 0.381 56.148 56.048 -0.469 0.000 1.149 102 H CB -1.412 28.224 29.762 -0.211 0.000 1.543 102 H HN 0.287 nan 8.280 nan 0.000 0.427 103 Y N -2.970 117.272 120.300 -0.097 0.000 4.841 103 Y HA -0.369 4.181 4.550 0.000 0.000 0.242 103 Y C 1.619 177.339 175.900 -0.301 0.000 1.002 103 Y CA 1.144 59.103 58.100 -0.235 0.000 2.011 103 Y CB -1.957 36.629 38.460 0.211 0.000 1.554 103 Y HN 0.507 nan 8.280 nan 0.000 0.618 104 Q N 0.430 120.101 119.800 -0.215 0.000 2.062 104 Q HA 0.062 4.402 4.340 -0.000 0.000 0.196 104 Q C 1.255 177.127 176.000 -0.212 0.000 0.967 104 Q CA 1.876 57.599 55.803 -0.134 0.000 0.832 104 Q CB 0.065 28.746 28.738 -0.096 0.000 0.899 104 Q HN 0.670 nan 8.270 nan 0.000 0.442 105 T N -2.225 112.085 114.554 -0.406 0.000 2.906 105 T HA 0.697 5.047 4.350 -0.000 0.000 0.295 105 T C -0.704 173.642 174.700 -0.589 0.000 1.061 105 T CA -0.786 61.131 62.100 -0.305 0.000 1.000 105 T CB 1.398 70.197 68.868 -0.115 0.000 1.103 105 T HN -0.083 nan 8.240 nan 0.000 0.486 106 F N -0.101 119.874 119.950 0.043 0.000 2.588 106 F HA 0.704 5.231 4.527 0.000 0.000 0.314 106 F C 0.271 176.159 175.800 0.146 0.000 1.069 106 F CA -0.781 57.273 58.000 0.090 0.000 0.931 106 F CB 2.896 41.936 39.000 0.067 0.000 1.260 106 F HN 0.630 nan 8.300 nan 0.000 0.465 107 T N 1.312 116.064 114.554 0.331 0.000 2.879 107 T HA 0.264 4.614 4.350 -0.000 0.000 0.290 107 T C -0.830 173.888 174.700 0.030 0.000 0.993 107 T CA -0.944 61.255 62.100 0.165 0.000 0.975 107 T CB 1.596 70.508 68.868 0.073 0.000 0.981 107 T HN 0.472 nan 8.240 nan 0.000 0.439 108 K N 3.348 123.614 120.400 -0.223 0.000 2.339 108 K HA 0.314 4.634 4.320 -0.000 0.000 0.286 108 K C 0.933 177.375 176.600 -0.263 0.000 1.050 108 K CA -0.274 55.608 56.287 -0.676 0.000 0.956 108 K CB 0.186 32.266 32.500 -0.699 0.000 0.990 108 K HN 0.711 nan 8.250 nan 0.000 0.475 109 I N 0.573 121.029 120.570 -0.189 0.000 4.082 109 I HA 0.305 4.475 4.170 -0.000 0.000 0.337 109 I C 0.066 176.164 176.117 -0.033 0.000 1.352 109 I CA -0.650 60.613 61.300 -0.063 0.000 1.097 109 I CB 0.278 38.275 38.000 -0.004 0.000 1.048 109 I HN 0.287 nan 8.210 nan 0.000 0.393 110 R N 0.000 120.474 120.500 -0.043 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.101 56.100 0.002 0.000 0.921 110 R CB 0.000 30.328 30.300 0.047 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535