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 3lz1_1_C DATA FIRST_RESID 16 DATA SEQUENCE TRSSRAGLQF PVGRVHRLLR KGNYAERVGA GAPVYLAAVL EYLTAEILEL DATA SEQUENCE AGNAARDNKK TRIIPRHLQL AVRNDEELNK LLGRVTIAQG GVLPNIQSVL DATA SEQUENCE LPK 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.705 174.700 0.009 0.000 1.109 16 T CA 0.000 62.107 62.100 0.011 0.000 1.349 16 T CB 0.000 68.877 68.868 0.015 0.000 0.612 17 R N -0.686 119.820 120.500 0.011 0.000 2.676 17 R HA 0.378 4.717 4.340 -0.001 0.000 0.241 17 R C 2.313 178.622 176.300 0.015 0.000 0.964 17 R CA 0.603 56.706 56.100 0.006 0.000 1.054 17 R CB 0.251 30.549 30.300 -0.003 0.000 1.603 17 R HN 0.500 nan 8.270 nan 0.000 0.577 18 S N 1.130 116.847 115.700 0.027 0.000 2.359 18 S HA -0.217 4.253 4.470 -0.001 0.000 0.224 18 S C 1.947 176.564 174.600 0.028 0.000 1.035 18 S CA 2.097 60.322 58.200 0.041 0.000 1.018 18 S CB -0.254 62.980 63.200 0.056 0.000 0.876 18 S HN 0.468 nan 8.310 nan 0.000 0.448 19 S N 2.773 118.486 115.700 0.022 0.000 2.359 19 S HA -0.173 4.297 4.470 -0.001 0.000 0.222 19 S C 1.745 176.348 174.600 0.007 0.000 1.038 19 S CA 1.024 59.232 58.200 0.014 0.000 1.051 19 S CB -0.654 62.553 63.200 0.011 0.000 0.944 19 S HN 0.443 nan 8.310 nan 0.000 0.433 20 R N 1.668 122.170 120.500 0.004 0.000 2.303 20 R HA 0.104 4.444 4.340 -0.001 0.000 0.225 20 R C 1.829 178.125 176.300 -0.006 0.000 1.114 20 R CA 1.005 57.104 56.100 -0.002 0.000 1.007 20 R CB -0.452 29.846 30.300 -0.004 0.000 0.861 20 R HN 0.638 nan 8.270 nan 0.000 0.471 21 A N -0.710 122.108 122.820 -0.003 0.000 2.469 21 A HA 0.358 4.678 4.320 -0.001 0.000 0.245 21 A C 1.226 178.802 177.584 -0.012 0.000 1.221 21 A CA 0.411 52.442 52.037 -0.011 0.000 0.946 21 A CB 0.665 19.660 19.000 -0.008 0.000 1.049 21 A HN 0.299 nan 8.150 nan 0.000 0.529 22 G N -0.459 108.339 108.800 -0.003 0.000 2.148 22 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.254 22 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.254 22 G C 0.092 174.994 174.900 0.003 0.000 0.981 22 G CA 0.594 45.691 45.100 -0.003 0.000 0.670 22 G HN 0.468 nan 8.290 nan 0.000 0.528 23 L N -0.362 120.872 121.223 0.017 0.000 2.379 23 L HA 0.453 4.793 4.340 -0.001 0.000 0.269 23 L C 1.477 178.392 176.870 0.075 0.000 1.084 23 L CA -1.013 53.849 54.840 0.036 0.000 0.802 23 L CB 1.194 43.284 42.059 0.051 0.000 1.175 23 L HN -0.034 nan 8.230 nan 0.000 0.448 24 Q N 0.733 120.602 119.800 0.116 0.000 2.396 24 Q HA 0.220 4.559 4.340 -0.001 0.000 0.209 24 Q C -0.474 175.734 176.000 0.348 0.000 0.906 24 Q CA 0.445 56.363 55.803 0.191 0.000 0.927 24 Q CB 0.278 29.128 28.738 0.186 0.000 1.069 24 Q HN 0.308 nan 8.270 nan 0.000 0.523 25 F N 3.355 123.311 119.950 0.011 0.000 2.394 25 F HA 0.300 4.827 4.527 -0.001 0.000 0.340 25 F C -1.773 174.037 175.800 0.017 0.000 1.105 25 F CA -3.405 54.604 58.000 0.015 0.000 1.124 25 F CB 0.951 39.962 39.000 0.019 0.000 1.145 25 F HN -0.163 nan 8.300 nan 0.000 0.505 26 P HA -0.005 nan 4.420 nan 0.000 0.263 26 P C 0.853 178.188 177.300 0.057 0.000 1.345 26 P CA 0.366 63.478 63.100 0.021 0.000 1.119 26 P CB 0.227 31.899 31.700 -0.047 0.000 1.363 27 V N 3.430 123.387 119.914 0.071 0.000 2.568 27 V HA -0.198 3.922 4.120 -0.001 0.000 0.253 27 V C 2.573 178.706 176.094 0.066 0.000 1.072 27 V CA 2.548 64.887 62.300 0.066 0.000 1.084 27 V CB -1.366 30.482 31.823 0.042 0.000 0.676 27 V HN 0.534 nan 8.190 nan 0.000 0.469 28 G N -0.304 108.531 108.800 0.059 0.000 2.496 28 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.214 28 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.214 28 G C 1.545 176.499 174.900 0.090 0.000 1.234 28 G CA 0.785 45.932 45.100 0.077 0.000 0.807 28 G HN 0.362 nan 8.290 nan 0.000 0.543 29 R N -0.221 120.309 120.500 0.051 0.000 2.191 29 R HA -0.201 4.139 4.340 -0.001 0.000 0.248 29 R C 2.678 179.014 176.300 0.060 0.000 1.127 29 R CA 2.211 58.333 56.100 0.036 0.000 0.943 29 R CB -1.014 29.286 30.300 0.001 0.000 0.891 29 R HN 0.243 nan 8.270 nan 0.000 0.439 30 V N -0.613 119.347 119.914 0.077 0.000 2.332 30 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 30 V C 2.136 178.310 176.094 0.133 0.000 1.055 30 V CA 2.323 64.679 62.300 0.093 0.000 1.038 30 V CB -0.722 31.162 31.823 0.102 0.000 0.651 30 V HN 0.485 nan 8.190 nan 0.000 0.450 31 H N 0.279 119.370 119.070 0.034 0.000 2.423 31 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 31 H C 2.406 177.758 175.328 0.040 0.000 1.075 31 H CA 2.030 58.099 56.048 0.035 0.000 1.342 31 H CB -0.100 29.681 29.762 0.031 0.000 1.395 31 H HN 0.300 nan 8.280 nan 0.000 0.530 32 R N -0.160 120.366 120.500 0.044 0.000 2.066 32 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 32 R C 2.103 178.402 176.300 -0.001 0.000 1.131 32 R CA 1.438 57.530 56.100 -0.014 0.000 0.955 32 R CB -0.248 30.063 30.300 0.019 0.000 0.851 32 R HN 0.357 nan 8.270 nan 0.000 0.432 33 L N 0.714 121.963 121.223 0.042 0.000 2.093 33 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 33 L C 2.430 179.394 176.870 0.156 0.000 1.085 33 L CA 0.869 55.759 54.840 0.083 0.000 0.755 33 L CB -0.267 41.842 42.059 0.082 0.000 0.904 33 L HN 0.264 nan 8.230 nan 0.000 0.435 34 L N -0.705 120.584 121.223 0.111 0.000 2.083 34 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 34 L C 2.782 179.768 176.870 0.194 0.000 1.083 34 L CA 1.335 56.267 54.840 0.153 0.000 0.752 34 L CB -0.385 41.702 42.059 0.046 0.000 0.899 34 L HN 0.209 nan 8.230 nan 0.000 0.433 35 R N -0.127 120.388 120.500 0.026 0.000 2.062 35 R HA -0.087 4.252 4.340 -0.001 0.000 0.226 35 R C 2.274 178.573 176.300 -0.001 0.000 1.125 35 R CA 1.089 57.174 56.100 -0.025 0.000 0.966 35 R CB -0.043 30.175 30.300 -0.137 0.000 0.861 35 R HN 0.210 nan 8.270 nan 0.000 0.433 36 K N -0.526 119.874 120.400 0.000 0.000 2.296 36 K HA 0.017 4.337 4.320 -0.001 0.000 0.200 36 K C 1.610 178.188 176.600 -0.037 0.000 1.048 36 K CA 0.957 57.235 56.287 -0.016 0.000 0.966 36 K CB 0.234 32.727 32.500 -0.011 0.000 0.754 36 K HN 0.219 nan 8.250 nan 0.000 0.466 37 G N 0.809 109.603 108.800 -0.009 0.000 3.124 37 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.212 37 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.212 37 G C -0.181 174.358 174.900 -0.602 0.000 1.181 37 G CA -0.262 44.729 45.100 -0.180 0.000 0.803 37 G HN 0.308 nan 8.290 nan 0.000 0.529 38 N N -1.115 117.392 118.700 -0.322 0.000 2.756 38 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 38 N C 0.105 175.399 175.510 -0.361 0.000 1.062 38 N CA 0.855 53.731 53.050 -0.289 0.000 0.696 38 N CB -1.378 36.965 38.487 -0.240 0.000 0.946 38 N HN 0.587 nan 8.380 nan 0.000 0.548 39 Y N -0.636 119.658 120.300 -0.009 0.000 2.441 39 Y HA 0.434 4.984 4.550 -0.000 0.000 0.288 39 Y C 1.471 177.367 175.900 -0.006 0.000 1.118 39 Y CA 0.942 59.039 58.100 -0.006 0.000 1.215 39 Y CB 0.584 39.042 38.460 -0.002 0.000 1.118 39 Y HN 0.333 nan 8.280 nan 0.000 0.547 40 A N -0.593 122.307 122.820 0.134 0.000 2.610 40 A HA 0.298 4.618 4.320 -0.001 0.000 0.291 40 A C 0.542 178.150 177.584 0.040 0.000 1.086 40 A CA -0.505 51.574 52.037 0.070 0.000 0.677 40 A CB 0.863 19.906 19.000 0.070 0.000 1.278 40 A HN 0.099 nan 8.150 nan 0.000 0.414 41 E N 0.008 120.222 120.200 0.024 0.000 2.058 41 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 41 E C 0.532 177.142 176.600 0.016 0.000 0.997 41 E CA 1.546 57.954 56.400 0.014 0.000 0.801 41 E CB 0.016 29.723 29.700 0.011 0.000 0.746 41 E HN 0.595 nan 8.360 nan 0.000 0.450 42 R N -1.173 119.342 120.500 0.025 0.000 2.854 42 R HA 0.607 4.946 4.340 -0.001 0.000 0.271 42 R C -1.213 175.114 176.300 0.044 0.000 0.994 42 R CA -0.863 55.254 56.100 0.029 0.000 0.945 42 R CB 1.969 32.286 30.300 0.030 0.000 1.194 42 R HN -0.166 nan 8.270 nan 0.000 0.476 43 V N 1.435 121.385 119.914 0.060 0.000 2.488 43 V HA 0.382 4.502 4.120 -0.001 0.000 0.293 43 V C 0.645 176.844 176.094 0.175 0.000 1.027 43 V CA -0.678 61.683 62.300 0.101 0.000 0.862 43 V CB 1.455 33.323 31.823 0.075 0.000 1.008 43 V HN 1.003 nan 8.190 nan 0.000 0.428 44 G N 3.035 111.903 108.800 0.114 0.000 2.825 44 G HA2 0.308 4.268 3.960 -0.001 0.000 0.241 44 G HA3 0.308 4.268 3.960 -0.001 0.000 0.241 44 G C 1.047 175.993 174.900 0.076 0.000 1.239 44 G CA 0.367 45.519 45.100 0.086 0.000 0.859 44 G HN 1.060 nan 8.290 nan 0.000 0.598 45 A N -0.131 122.690 122.820 0.001 0.000 1.984 45 A HA 0.288 4.608 4.320 -0.001 0.000 0.214 45 A C 2.505 180.047 177.584 -0.070 0.000 1.173 45 A CA 1.639 53.617 52.037 -0.099 0.000 0.673 45 A CB -0.460 18.495 19.000 -0.075 0.000 0.830 45 A HN 1.017 nan 8.150 nan 0.000 0.453 46 G N -0.188 108.609 108.800 -0.004 0.000 2.422 46 G HA2 0.072 4.032 3.960 -0.001 0.000 0.218 46 G HA3 0.072 4.032 3.960 -0.001 0.000 0.218 46 G C 1.663 176.608 174.900 0.075 0.000 1.140 46 G CA 1.229 46.352 45.100 0.038 0.000 0.775 46 G HN 0.672 nan 8.290 nan 0.000 0.545 47 A N 1.815 124.671 122.820 0.059 0.000 1.877 47 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 47 A C 0.874 178.517 177.584 0.099 0.000 1.186 47 A CA 1.883 53.964 52.037 0.074 0.000 0.620 47 A CB -1.118 17.905 19.000 0.038 0.000 0.822 47 A HN 0.400 nan 8.150 nan 0.000 0.443 48 P HA -0.063 nan 4.420 nan 0.000 0.222 48 P C 1.451 178.801 177.300 0.083 0.000 1.147 48 P CA 1.093 64.252 63.100 0.098 0.000 0.790 48 P CB -0.070 31.686 31.700 0.093 0.000 0.780 49 V N -1.314 118.640 119.914 0.066 0.000 2.331 49 V HA -0.178 3.942 4.120 -0.001 0.000 0.242 49 V C 2.514 178.662 176.094 0.091 0.000 1.034 49 V CA 1.149 63.483 62.300 0.057 0.000 1.027 49 V CB -1.294 30.542 31.823 0.022 0.000 0.667 49 V HN -0.043 nan 8.190 nan 0.000 0.457 50 Y N 0.326 120.626 120.300 -0.000 0.000 2.081 50 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 50 Y C 2.376 178.282 175.900 0.010 0.000 1.163 50 Y CA 2.259 60.358 58.100 -0.001 0.000 1.135 50 Y CB -0.053 38.403 38.460 -0.006 0.000 0.970 50 Y HN 0.253 nan 8.280 nan 0.000 0.498 51 L N 0.621 122.019 121.223 0.292 0.000 2.005 51 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 51 L C 2.446 179.406 176.870 0.151 0.000 1.072 51 L CA 2.172 57.131 54.840 0.199 0.000 0.744 51 L CB -1.564 40.559 42.059 0.107 0.000 0.895 51 L HN 0.219 nan 8.230 nan 0.000 0.433 52 A N -0.258 122.647 122.820 0.141 0.000 1.997 52 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 52 A C 2.425 180.080 177.584 0.118 0.000 1.172 52 A CA 2.232 54.373 52.037 0.173 0.000 0.645 52 A CB -1.218 17.882 19.000 0.165 0.000 0.813 52 A HN 0.676 nan 8.150 nan 0.000 0.454 53 A N -0.896 121.957 122.820 0.054 0.000 1.897 53 A HA 0.115 4.435 4.320 -0.001 0.000 0.215 53 A C 2.180 179.760 177.584 -0.005 0.000 1.181 53 A CA 1.540 53.563 52.037 -0.022 0.000 0.620 53 A CB -0.678 18.267 19.000 -0.092 0.000 0.821 53 A HN 0.418 nan 8.150 nan 0.000 0.443 54 V N 0.158 120.106 119.914 0.056 0.000 2.453 54 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 54 V C 2.509 178.660 176.094 0.094 0.000 1.048 54 V CA 1.594 63.965 62.300 0.119 0.000 1.049 54 V CB -0.822 31.105 31.823 0.173 0.000 0.672 54 V HN 0.529 nan 8.190 nan 0.000 0.457 55 L N -0.197 121.070 121.223 0.073 0.000 2.017 55 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 55 L C 2.676 179.437 176.870 -0.180 0.000 1.073 55 L CA 1.875 56.751 54.840 0.061 0.000 0.745 55 L CB -0.541 41.658 42.059 0.234 0.000 0.894 55 L HN 0.390 nan 8.230 nan 0.000 0.432 56 E N -0.465 119.503 120.200 -0.387 0.000 2.051 56 E HA -0.279 4.071 4.350 -0.001 0.000 0.192 56 E C 2.172 178.552 176.600 -0.367 0.000 0.991 56 E CA 1.467 57.390 56.400 -0.796 0.000 0.799 56 E CB -0.175 29.136 29.700 -0.648 0.000 0.748 56 E HN 0.398 nan 8.360 nan 0.000 0.449 57 Y N 1.532 121.685 120.300 -0.246 0.000 2.040 57 Y HA -0.275 4.274 4.550 -0.001 0.000 0.275 57 Y C 2.016 177.839 175.900 -0.130 0.000 1.171 57 Y CA 1.919 59.924 58.100 -0.158 0.000 1.123 57 Y CB -0.647 37.749 38.460 -0.107 0.000 0.963 57 Y HN 0.014 nan 8.280 nan 0.000 0.493 58 L N -0.812 120.167 121.223 -0.406 0.000 2.093 58 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 58 L C 2.684 179.371 176.870 -0.305 0.000 1.085 58 L CA 1.818 56.390 54.840 -0.446 0.000 0.755 58 L CB -0.970 40.988 42.059 -0.167 0.000 0.904 58 L HN 0.333 nan 8.230 nan 0.000 0.435 59 T N -0.571 113.846 114.554 -0.228 0.000 2.915 59 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 59 T C 1.833 176.436 174.700 -0.161 0.000 1.071 59 T CA 1.251 63.268 62.100 -0.138 0.000 1.132 59 T CB 0.054 68.895 68.868 -0.045 0.000 0.878 59 T HN 0.383 nan 8.240 nan 0.000 0.479 60 A N 0.870 123.547 122.820 -0.239 0.000 1.873 60 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 60 A C 2.175 179.646 177.584 -0.189 0.000 1.186 60 A CA 1.944 53.870 52.037 -0.186 0.000 0.616 60 A CB -0.929 17.971 19.000 -0.167 0.000 0.823 60 A HN 0.590 nan 8.150 nan 0.000 0.442 61 E N -0.000 120.010 120.200 -0.317 0.000 2.118 61 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 61 E C 1.789 178.299 176.600 -0.150 0.000 0.992 61 E CA 1.430 57.672 56.400 -0.263 0.000 0.804 61 E CB -0.169 29.283 29.700 -0.413 0.000 0.741 61 E HN 0.574 nan 8.360 nan 0.000 0.458 62 I N 0.028 120.516 120.570 -0.138 0.000 2.193 62 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 62 I C 2.304 178.392 176.117 -0.047 0.000 1.084 62 I CA 0.945 62.201 61.300 -0.073 0.000 1.365 62 I CB -0.838 37.129 38.000 -0.055 0.000 1.064 62 I HN 0.213 nan 8.210 nan 0.000 0.410 63 L N 0.625 121.818 121.223 -0.050 0.000 2.079 63 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 63 L C 2.522 179.371 176.870 -0.034 0.000 1.081 63 L CA 1.241 56.063 54.840 -0.030 0.000 0.752 63 L CB -0.592 41.452 42.059 -0.024 0.000 0.896 63 L HN 0.258 nan 8.230 nan 0.000 0.433 64 E N 1.089 121.260 120.200 -0.047 0.000 2.028 64 E HA -0.269 4.081 4.350 -0.001 0.000 0.217 64 E C 2.033 178.615 176.600 -0.030 0.000 1.039 64 E CA 2.029 58.406 56.400 -0.039 0.000 0.882 64 E CB -0.435 29.236 29.700 -0.047 0.000 0.794 64 E HN 0.361 nan 8.360 nan 0.000 0.488 65 L N -0.069 121.137 121.223 -0.028 0.000 2.201 65 L HA -0.020 4.319 4.340 -0.001 0.000 0.212 65 L C 2.502 179.370 176.870 -0.003 0.000 1.105 65 L CA 0.774 55.605 54.840 -0.015 0.000 0.775 65 L CB -0.490 41.561 42.059 -0.013 0.000 0.913 65 L HN 0.301 nan 8.230 nan 0.000 0.440 66 A N 0.639 123.458 122.820 -0.000 0.000 1.855 66 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 66 A C 2.443 180.014 177.584 -0.021 0.000 1.191 66 A CA 1.550 53.601 52.037 0.023 0.000 0.613 66 A CB -1.317 17.705 19.000 0.037 0.000 0.829 66 A HN 0.380 nan 8.150 nan 0.000 0.442 67 G N 0.188 108.964 108.800 -0.041 0.000 2.586 67 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.218 67 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.218 67 G C 1.359 176.214 174.900 -0.075 0.000 1.216 67 G CA 1.512 46.569 45.100 -0.072 0.000 0.786 67 G HN 0.564 nan 8.290 nan 0.000 0.583 68 N N 1.158 119.831 118.700 -0.044 0.000 2.103 68 N HA -0.249 4.491 4.740 -0.001 0.000 0.200 68 N C 2.426 177.915 175.510 -0.034 0.000 1.016 68 N CA 2.458 55.489 53.050 -0.032 0.000 0.890 68 N CB -0.648 37.830 38.487 -0.016 0.000 1.075 68 N HN 0.398 nan 8.380 nan 0.000 0.506 69 A N 0.137 122.946 122.820 -0.018 0.000 1.917 69 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 69 A C 2.291 179.852 177.584 -0.039 0.000 1.182 69 A CA 2.313 54.363 52.037 0.020 0.000 0.633 69 A CB -1.198 17.857 19.000 0.092 0.000 0.819 69 A HN 0.414 nan 8.150 nan 0.000 0.448 70 A N -0.672 121.994 122.820 -0.257 0.000 1.930 70 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 70 A C 2.235 179.691 177.584 -0.213 0.000 1.175 70 A CA 1.483 53.196 52.037 -0.541 0.000 0.627 70 A CB -0.422 18.177 19.000 -0.668 0.000 0.815 70 A HN 0.565 nan 8.150 nan 0.000 0.443 71 R N -0.107 120.318 120.500 -0.125 0.000 2.075 71 R HA -0.133 4.207 4.340 -0.001 0.000 0.230 71 R C 1.796 178.075 176.300 -0.035 0.000 1.140 71 R CA 1.625 57.686 56.100 -0.065 0.000 0.928 71 R CB -0.537 29.736 30.300 -0.046 0.000 0.834 71 R HN 0.473 nan 8.270 nan 0.000 0.429 72 D N 0.388 120.775 120.400 -0.021 0.000 2.149 72 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 72 D C 0.916 177.228 176.300 0.020 0.000 1.001 72 D CA 1.322 55.324 54.000 0.003 0.000 0.849 72 D CB -0.431 40.378 40.800 0.014 0.000 0.939 72 D HN 0.367 nan 8.370 nan 0.000 0.449 73 N N 0.346 119.068 118.700 0.036 0.000 2.276 73 N HA 0.032 4.772 4.740 -0.001 0.000 0.212 73 N C -0.480 175.068 175.510 0.063 0.000 1.127 73 N CA -0.069 53.030 53.050 0.082 0.000 0.834 73 N CB 0.501 39.109 38.487 0.202 0.000 1.014 73 N HN 0.084 nan 8.380 nan 0.000 0.491 74 K N 1.118 121.526 120.400 0.015 0.000 3.619 74 K HA -0.149 4.171 4.320 -0.001 0.000 0.275 74 K C -1.050 175.553 176.600 0.005 0.000 0.993 74 K CA 0.839 57.129 56.287 0.005 0.000 0.787 74 K CB -0.594 31.914 32.500 0.013 0.000 1.431 74 K HN 0.164 nan 8.250 nan 0.000 0.451 75 K N -0.796 119.586 120.400 -0.030 0.000 2.527 75 K HA 0.193 4.513 4.320 -0.001 0.000 0.260 75 K C 0.964 177.520 176.600 -0.074 0.000 0.937 75 K CA -0.213 56.055 56.287 -0.031 0.000 0.826 75 K CB 1.733 34.235 32.500 0.004 0.000 1.359 75 K HN 0.180 nan 8.250 nan 0.000 0.434 76 T N -1.504 113.023 114.554 -0.044 0.000 3.067 76 T HA 0.141 4.490 4.350 -0.001 0.000 0.257 76 T C 0.551 175.220 174.700 -0.052 0.000 1.105 76 T CA 0.422 62.493 62.100 -0.047 0.000 1.104 76 T CB 0.257 69.110 68.868 -0.025 0.000 0.925 76 T HN 0.350 nan 8.240 nan 0.000 0.498 77 R N 0.478 120.955 120.500 -0.039 0.000 2.445 77 R HA 0.612 4.951 4.340 -0.001 0.000 0.308 77 R C -0.778 175.518 176.300 -0.006 0.000 0.961 77 R CA -0.731 55.360 56.100 -0.016 0.000 0.862 77 R CB 1.539 31.848 30.300 0.016 0.000 1.144 77 R HN 0.316 nan 8.270 nan 0.000 0.447 78 I N 6.016 126.589 120.570 0.006 0.000 2.436 78 I HA 0.142 4.311 4.170 -0.001 0.000 0.289 78 I C 0.553 176.798 176.117 0.213 0.000 1.083 78 I CA 0.051 61.415 61.300 0.107 0.000 1.372 78 I CB 0.166 38.197 38.000 0.051 0.000 1.408 78 I HN 0.466 nan 8.210 nan 0.000 0.516 79 I N 4.649 125.451 120.570 0.388 0.000 2.924 79 I HA 0.458 4.627 4.170 -0.001 0.000 0.316 79 I C -1.938 174.207 176.117 0.048 0.000 1.014 79 I CA -2.376 59.000 61.300 0.127 0.000 1.106 79 I CB 0.419 38.441 38.000 0.036 0.000 1.311 79 I HN 0.215 nan 8.210 nan 0.000 0.502 80 P HA -0.250 nan 4.420 nan 0.000 0.218 80 P C 1.593 178.862 177.300 -0.051 0.000 1.154 80 P CA 1.788 64.880 63.100 -0.013 0.000 0.872 80 P CB -0.067 31.622 31.700 -0.019 0.000 0.790 81 R N -0.580 119.837 120.500 -0.138 0.000 2.113 81 R HA -0.235 4.104 4.340 -0.001 0.000 0.244 81 R C 2.112 178.318 176.300 -0.158 0.000 1.142 81 R CA 2.015 58.001 56.100 -0.189 0.000 0.953 81 R CB -1.181 28.942 30.300 -0.295 0.000 0.860 81 R HN 0.306 nan 8.270 nan 0.000 0.438 82 H N -0.280 118.789 119.070 -0.001 0.000 2.457 82 H HA -0.075 4.480 4.556 -0.001 0.000 0.297 82 H C 1.908 177.233 175.328 -0.004 0.000 1.092 82 H CA 1.500 57.546 56.048 -0.003 0.000 1.309 82 H CB -0.019 29.742 29.762 -0.003 0.000 1.382 82 H HN 0.195 nan 8.280 nan 0.000 0.535 83 L N -0.053 121.223 121.223 0.089 0.000 1.988 83 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 83 L C 2.685 179.569 176.870 0.024 0.000 1.071 83 L CA 1.384 56.253 54.840 0.048 0.000 0.744 83 L CB -0.483 41.595 42.059 0.033 0.000 0.893 83 L HN 0.236 nan 8.230 nan 0.000 0.433 84 Q N 0.649 120.452 119.800 0.006 0.000 2.062 84 Q HA -0.247 4.092 4.340 -0.001 0.000 0.209 84 Q C 2.167 178.169 176.000 0.003 0.000 0.996 84 Q CA 2.054 57.855 55.803 -0.002 0.000 0.859 84 Q CB -0.487 28.242 28.738 -0.016 0.000 0.920 84 Q HN 0.404 nan 8.270 nan 0.000 0.415 85 L N -0.197 121.029 121.223 0.006 0.000 2.013 85 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 85 L C 2.529 179.413 176.870 0.023 0.000 1.073 85 L CA 1.300 56.150 54.840 0.017 0.000 0.753 85 L CB -0.898 41.180 42.059 0.032 0.000 0.890 85 L HN 0.417 nan 8.230 nan 0.000 0.432 86 A N -0.560 122.279 122.820 0.031 0.000 1.908 86 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 86 A C 2.302 179.891 177.584 0.008 0.000 1.181 86 A CA 1.976 54.025 52.037 0.021 0.000 0.627 86 A CB -0.740 18.272 19.000 0.021 0.000 0.818 86 A HN 0.224 nan 8.150 nan 0.000 0.445 87 V N -0.066 119.852 119.914 0.007 0.000 2.302 87 V HA -0.145 3.975 4.120 -0.001 0.000 0.243 87 V C 2.638 178.734 176.094 0.002 0.000 1.036 87 V CA 1.754 64.055 62.300 0.002 0.000 1.020 87 V CB -0.729 31.095 31.823 0.002 0.000 0.657 87 V HN 0.434 nan 8.190 nan 0.000 0.453 88 R N 0.702 121.204 120.500 0.003 0.000 2.115 88 R HA -0.010 4.329 4.340 -0.001 0.000 0.230 88 R C 1.881 178.184 176.300 0.004 0.000 1.111 88 R CA 0.797 56.899 56.100 0.003 0.000 0.976 88 R CB -1.084 29.217 30.300 0.002 0.000 0.870 88 R HN 0.521 nan 8.270 nan 0.000 0.445 89 N N 1.091 119.794 118.700 0.006 0.000 2.396 89 N HA -0.100 4.639 4.740 -0.001 0.000 0.180 89 N C -0.061 175.452 175.510 0.005 0.000 1.028 89 N CA 0.541 53.595 53.050 0.006 0.000 0.893 89 N CB -0.065 38.428 38.487 0.009 0.000 0.967 89 N HN 0.156 nan 8.380 nan 0.000 0.440 90 D N 1.145 121.547 120.400 0.004 0.000 2.295 90 D HA 0.008 4.647 4.640 -0.001 0.000 0.248 90 D C 1.005 177.308 176.300 0.005 0.000 1.154 90 D CA -0.034 53.968 54.000 0.003 0.000 0.857 90 D CB 1.199 41.998 40.800 -0.001 0.000 1.117 90 D HN 0.031 nan 8.370 nan 0.000 0.468 91 E N 3.052 123.256 120.200 0.007 0.000 2.077 91 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 91 E C 0.870 177.476 176.600 0.010 0.000 0.989 91 E CA 1.020 57.425 56.400 0.008 0.000 0.800 91 E CB 0.339 30.044 29.700 0.009 0.000 0.746 91 E HN 0.616 nan 8.360 nan 0.000 0.452 92 E N 0.150 120.358 120.200 0.012 0.000 2.112 92 E HA -0.086 4.263 4.350 -0.001 0.000 0.190 92 E C 2.337 178.945 176.600 0.013 0.000 0.979 92 E CA 0.436 56.846 56.400 0.016 0.000 0.814 92 E CB 0.092 29.807 29.700 0.025 0.000 0.762 92 E HN 0.307 nan 8.360 nan 0.000 0.460 93 L N 0.906 122.132 121.223 0.005 0.000 2.131 93 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 93 L C 2.331 179.202 176.870 0.002 0.000 1.087 93 L CA 0.788 55.628 54.840 -0.001 0.000 0.767 93 L CB -0.265 41.786 42.059 -0.012 0.000 0.917 93 L HN 0.125 nan 8.230 nan 0.000 0.441 94 N N 0.401 119.104 118.700 0.004 0.000 2.223 94 N HA -0.228 4.512 4.740 -0.001 0.000 0.185 94 N C 1.795 177.309 175.510 0.007 0.000 1.016 94 N CA 1.236 54.289 53.050 0.005 0.000 0.863 94 N CB 0.089 38.579 38.487 0.005 0.000 0.983 94 N HN 0.111 nan 8.380 nan 0.000 0.429 95 K N -0.143 120.262 120.400 0.008 0.000 1.973 95 K HA -0.155 4.164 4.320 -0.001 0.000 0.212 95 K C 1.860 178.466 176.600 0.011 0.000 1.047 95 K CA 1.338 57.631 56.287 0.010 0.000 0.937 95 K CB -0.492 32.015 32.500 0.012 0.000 0.721 95 K HN 0.180 nan 8.250 nan 0.000 0.440 96 L N 1.615 122.846 121.223 0.012 0.000 2.010 96 L HA -0.199 4.141 4.340 -0.001 0.000 0.219 96 L C 1.268 178.145 176.870 0.012 0.000 1.077 96 L CA 1.853 56.701 54.840 0.014 0.000 0.773 96 L CB -0.561 41.506 42.059 0.014 0.000 0.892 96 L HN 0.234 nan 8.230 nan 0.000 0.436 97 L N -0.251 120.977 121.223 0.009 0.000 2.968 97 L HA 0.240 4.580 4.340 -0.001 0.000 0.235 97 L C 1.916 178.790 176.870 0.008 0.000 1.323 97 L CA 0.220 55.065 54.840 0.009 0.000 1.159 97 L CB -0.837 41.227 42.059 0.007 0.000 1.523 97 L HN 0.313 nan 8.230 nan 0.000 0.468 98 G N 0.147 108.952 108.800 0.009 0.000 2.448 98 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.219 98 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.219 98 G C 1.505 176.409 174.900 0.007 0.000 1.127 98 G CA 0.191 45.295 45.100 0.008 0.000 0.766 98 G HN 0.277 nan 8.290 nan 0.000 0.552 99 R N -0.118 120.387 120.500 0.009 0.000 2.586 99 R HA 0.274 4.613 4.340 -0.001 0.000 0.336 99 R C -0.702 175.603 176.300 0.008 0.000 1.060 99 R CA -0.079 56.026 56.100 0.008 0.000 1.079 99 R CB 0.765 31.071 30.300 0.009 0.000 1.317 99 R HN 0.190 nan 8.270 nan 0.000 0.568 100 V N 1.647 121.566 119.914 0.008 0.000 2.357 100 V HA 0.157 4.277 4.120 -0.001 0.000 0.284 100 V C 0.429 176.526 176.094 0.005 0.000 1.018 100 V CA -0.739 61.566 62.300 0.008 0.000 0.841 100 V CB 1.802 33.631 31.823 0.009 0.000 0.991 100 V HN 0.133 nan 8.190 nan 0.000 0.437 101 T N 6.437 120.993 114.554 0.004 0.000 2.737 101 T HA 0.435 4.785 4.350 -0.001 0.000 0.296 101 T C -0.193 174.508 174.700 0.002 0.000 0.922 101 T CA -0.164 61.937 62.100 0.002 0.000 1.079 101 T CB -0.222 68.647 68.868 0.001 0.000 0.892 101 T HN 0.434 nan 8.240 nan 0.000 0.514 102 I N 5.121 125.691 120.570 0.000 0.000 2.322 102 I HA 0.331 4.500 4.170 -0.001 0.000 0.292 102 I C 1.199 177.314 176.117 -0.004 0.000 1.060 102 I CA -0.800 60.500 61.300 0.000 0.000 1.309 102 I CB 0.587 38.587 38.000 -0.001 0.000 1.415 102 I HN 0.830 nan 8.210 nan 0.000 0.492 103 A N 6.730 129.549 122.820 -0.002 0.000 2.584 103 A HA -0.027 4.292 4.320 -0.001 0.000 0.239 103 A C 0.908 178.486 177.584 -0.010 0.000 1.043 103 A CA 0.148 52.183 52.037 -0.005 0.000 0.756 103 A CB 0.020 19.019 19.000 -0.002 0.000 0.963 103 A HN 0.825 nan 8.150 nan 0.000 0.511 104 Q N 0.171 119.963 119.800 -0.013 0.000 2.468 104 Q HA -0.202 4.138 4.340 -0.001 0.000 0.289 104 Q C 0.952 176.933 176.000 -0.031 0.000 1.299 104 Q CA 1.279 57.069 55.803 -0.021 0.000 0.838 104 Q CB -2.044 26.682 28.738 -0.020 0.000 1.195 104 Q HN 1.269 nan 8.270 nan 0.000 0.456 105 G N -1.030 107.754 108.800 -0.027 0.000 2.709 105 G HA2 0.379 4.338 3.960 -0.001 0.000 0.208 105 G HA3 0.379 4.338 3.960 -0.001 0.000 0.208 105 G C 0.869 175.748 174.900 -0.036 0.000 1.129 105 G CA 1.018 46.099 45.100 -0.033 0.000 0.793 105 G HN 0.963 nan 8.290 nan 0.000 0.524 106 G N -0.749 108.035 108.800 -0.028 0.000 2.645 106 G HA2 0.085 4.045 3.960 -0.001 0.000 0.246 106 G HA3 0.085 4.045 3.960 -0.001 0.000 0.246 106 G C 0.051 174.940 174.900 -0.018 0.000 1.322 106 G CA 0.649 45.735 45.100 -0.024 0.000 0.898 106 G HN 1.495 nan 8.290 nan 0.000 0.573 107 V N -2.552 117.353 119.914 -0.016 0.000 3.074 107 V HA 0.838 4.957 4.120 -0.001 0.000 0.314 107 V C 0.889 176.976 176.094 -0.011 0.000 1.117 107 V CA -1.289 61.004 62.300 -0.011 0.000 1.014 107 V CB 1.697 33.515 31.823 -0.008 0.000 1.057 107 V HN 1.013 nan 8.190 nan 0.000 0.438 108 L N 1.946 123.165 121.223 -0.007 0.000 2.452 108 L HA 0.397 4.737 4.340 -0.001 0.000 0.267 108 L C -2.058 174.810 176.870 -0.004 0.000 1.188 108 L CA -1.241 53.596 54.840 -0.004 0.000 0.821 108 L CB 0.756 42.814 42.059 -0.001 0.000 1.102 108 L HN 0.569 nan 8.230 nan 0.000 0.470 109 P HA 0.244 nan 4.420 nan 0.000 0.287 109 P C -1.365 175.935 177.300 -0.001 0.000 1.294 109 P CA -0.326 62.773 63.100 -0.002 0.000 0.776 109 P CB 0.640 32.339 31.700 -0.001 0.000 0.889 110 N N 3.064 121.764 118.700 -0.001 0.000 2.478 110 N HA 0.469 5.209 4.740 -0.001 0.000 0.291 110 N C -1.781 173.729 175.510 -0.000 0.000 1.090 110 N CA -0.552 52.498 53.050 -0.000 0.000 0.911 110 N CB 0.780 39.268 38.487 0.000 0.000 1.546 110 N HN 0.034 nan 8.380 nan 0.000 0.500 111 I N 2.202 122.772 120.570 0.000 0.000 2.437 111 I HA 0.288 4.458 4.170 -0.001 0.000 0.279 111 I C -0.093 176.024 176.117 0.000 0.000 1.028 111 I CA -0.625 60.675 61.300 0.000 0.000 1.142 111 I CB 1.565 39.565 38.000 -0.000 0.000 1.266 111 I HN 0.382 nan 8.210 nan 0.000 0.461 112 Q N 3.613 123.413 119.800 0.000 0.000 2.262 112 Q HA 0.040 4.380 4.340 -0.001 0.000 0.298 112 Q C 1.369 177.369 176.000 0.001 0.000 1.083 112 Q CA 0.470 56.273 55.803 0.001 0.000 0.962 112 Q CB 0.765 29.503 28.738 0.000 0.000 1.104 112 Q HN 0.840 nan 8.270 nan 0.000 0.376 113 S N 2.387 118.088 115.700 0.001 0.000 2.320 113 S HA -0.274 4.195 4.470 -0.001 0.000 0.320 113 S C 1.796 176.396 174.600 0.001 0.000 1.090 113 S CA 2.413 60.614 58.200 0.001 0.000 1.631 113 S CB -0.651 62.550 63.200 0.001 0.000 1.389 113 S HN 0.716 nan 8.310 nan 0.000 0.474 114 V N 0.982 120.896 119.914 0.001 0.000 3.099 114 V HA -0.115 4.005 4.120 -0.001 0.000 0.269 114 V C 1.695 177.789 176.094 0.000 0.000 1.150 114 V CA 1.591 63.891 62.300 0.001 0.000 1.165 114 V CB -1.230 30.594 31.823 0.001 0.000 0.756 114 V HN 0.456 nan 8.190 nan 0.000 0.527 115 L N -0.773 120.450 121.223 0.000 0.000 2.209 115 L HA 0.218 4.557 4.340 -0.001 0.000 0.207 115 L C 1.229 178.100 176.870 0.000 0.000 1.094 115 L CA 0.307 55.147 54.840 0.000 0.000 0.790 115 L CB -0.255 41.804 42.059 0.000 0.000 0.932 115 L HN 0.272 nan 8.230 nan 0.000 0.447 116 L N 1.633 122.856 121.223 0.000 0.000 2.483 116 L HA 0.075 4.415 4.340 -0.001 0.000 0.276 116 L C -1.583 175.287 176.870 0.000 0.000 1.213 116 L CA -1.449 53.391 54.840 0.000 0.000 0.843 116 L CB -0.439 41.621 42.059 0.001 0.000 1.107 116 L HN -0.033 nan 8.230 nan 0.000 0.487 117 P HA 0.138 nan 4.420 nan 0.000 0.272 117 P C -0.819 176.481 177.300 0.001 0.000 1.230 117 P CA -0.441 62.660 63.100 0.000 0.000 0.788 117 P CB 1.026 32.726 31.700 0.000 0.000 0.949 118 K N 0.000 120.400 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 118 K CA 0.000 56.287 56.287 0.001 0.000 0.838 118 K CB 0.000 32.500 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543