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 1sce_1_B DATA FIRST_RESID 6 DATA SEQUENCE VPRLLTASER ERLEPFIDQI HYSPRYADDE YEYRHVMLPK AMLKAIPTDY DATA SEQUENCE FNPETGTLRI LQEEEWRGLG ITQSLGWEMY EVHVPEPHIL LFKREKD 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.089 176.094 -0.008 0.000 1.182 6 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 6 V CB 0.000 31.823 31.823 0.001 0.000 1.184 7 P HA 0.438 nan 4.420 nan 0.000 0.277 7 P C -0.868 176.441 177.300 0.015 0.000 1.240 7 P CA -0.662 62.427 63.100 -0.018 0.000 0.798 7 P CB 1.394 33.071 31.700 -0.038 0.000 0.979 8 R N 2.744 123.272 120.500 0.048 0.000 2.287 8 R HA 0.229 4.569 4.340 0.000 0.000 0.327 8 R C -0.551 175.842 176.300 0.154 0.000 1.109 8 R CA -0.773 55.389 56.100 0.103 0.000 1.013 8 R CB -0.282 30.106 30.300 0.147 0.000 1.126 8 R HN 0.369 nan 8.270 nan 0.000 0.503 9 L N 3.911 125.185 121.223 0.086 0.000 2.483 9 L HA 0.040 4.380 4.340 0.000 0.000 0.276 9 L C 0.583 177.489 176.870 0.060 0.000 1.213 9 L CA 0.359 55.242 54.840 0.071 0.000 0.843 9 L CB -0.052 42.025 42.059 0.030 0.000 1.107 9 L HN 0.442 nan 8.230 nan 0.000 0.487 10 L N 1.581 122.828 121.223 0.040 0.000 2.453 10 L HA 0.316 4.656 4.340 0.000 0.000 0.261 10 L C 0.724 177.585 176.870 -0.015 0.000 1.179 10 L CA 0.582 55.407 54.840 -0.026 0.000 0.813 10 L CB 1.192 43.222 42.059 -0.049 0.000 1.110 10 L HN 0.698 nan 8.230 nan 0.000 0.466 11 T N 0.907 115.446 114.554 -0.026 0.000 2.912 11 T HA 0.508 4.858 4.350 0.000 0.000 0.280 11 T C 1.162 175.855 174.700 -0.011 0.000 0.989 11 T CA 0.028 62.120 62.100 -0.013 0.000 0.995 11 T CB 1.372 70.233 68.868 -0.012 0.000 1.077 11 T HN 0.715 nan 8.240 nan 0.000 0.531 12 A N 1.588 124.405 122.820 -0.005 0.000 1.873 12 A HA -0.108 4.212 4.320 0.000 0.000 0.218 12 A C 2.490 180.072 177.584 -0.004 0.000 1.193 12 A CA 2.802 54.837 52.037 -0.003 0.000 0.629 12 A CB -1.409 17.590 19.000 -0.002 0.000 0.826 12 A HN 0.982 nan 8.150 nan 0.000 0.447 13 S N -0.103 115.594 115.700 -0.005 0.000 2.399 13 S HA -0.194 4.276 4.470 0.000 0.000 0.231 13 S C 1.649 176.248 174.600 -0.003 0.000 1.022 13 S CA 1.465 59.663 58.200 -0.003 0.000 0.983 13 S CB -0.424 62.774 63.200 -0.003 0.000 0.803 13 S HN 0.704 nan 8.310 nan 0.000 0.480 14 E N 1.316 121.509 120.200 -0.011 0.000 2.072 14 E HA -0.015 4.335 4.350 0.000 0.000 0.190 14 E C 2.464 179.061 176.600 -0.005 0.000 0.982 14 E CA 0.706 57.094 56.400 -0.019 0.000 0.803 14 E CB -0.080 29.587 29.700 -0.055 0.000 0.755 14 E HN 0.516 nan 8.360 nan 0.000 0.453 15 R N 0.813 121.310 120.500 -0.004 0.000 2.092 15 R HA -0.116 4.224 4.340 0.000 0.000 0.231 15 R C 2.331 178.641 176.300 0.018 0.000 1.119 15 R CA 1.088 57.195 56.100 0.012 0.000 0.970 15 R CB -0.140 30.166 30.300 0.010 0.000 0.864 15 R HN 0.196 nan 8.270 nan 0.000 0.440 16 E N 0.943 121.147 120.200 0.007 0.000 2.110 16 E HA -0.230 4.120 4.350 0.000 0.000 0.193 16 E C 1.954 178.551 176.600 -0.004 0.000 0.988 16 E CA 0.962 57.360 56.400 -0.003 0.000 0.804 16 E CB 0.123 29.818 29.700 -0.007 0.000 0.745 16 E HN -0.003 nan 8.360 nan 0.000 0.458 17 R N 0.475 120.985 120.500 0.018 0.000 2.189 17 R HA -0.022 4.318 4.340 0.000 0.000 0.223 17 R C 2.006 178.371 176.300 0.107 0.000 1.092 17 R CA 0.885 57.012 56.100 0.045 0.000 0.989 17 R CB -0.212 30.127 30.300 0.065 0.000 0.876 17 R HN 0.260 nan 8.270 nan 0.000 0.457 18 L N -0.330 120.964 121.223 0.118 0.000 2.249 18 L HA 0.038 4.378 4.340 0.000 0.000 0.207 18 L C 1.829 178.769 176.870 0.117 0.000 1.090 18 L CA 0.260 55.244 54.840 0.239 0.000 0.802 18 L CB -0.448 41.714 42.059 0.173 0.000 0.947 18 L HN 0.103 nan 8.230 nan 0.000 0.453 19 E N 0.975 121.177 120.200 0.003 0.000 2.132 19 E HA -0.248 4.102 4.350 0.000 0.000 0.218 19 E C -0.420 176.102 176.600 -0.130 0.000 1.058 19 E CA 2.052 58.425 56.400 -0.045 0.000 0.882 19 E CB -1.916 27.752 29.700 -0.053 0.000 0.774 19 E HN 0.410 nan 8.360 nan 0.000 0.467 20 P HA -0.137 nan 4.420 nan 0.000 0.222 20 P C 1.064 178.121 177.300 -0.406 0.000 1.142 20 P CA 1.199 64.043 63.100 -0.426 0.000 0.788 20 P CB -0.215 31.113 31.700 -0.621 0.000 0.767 21 F N -1.158 118.803 119.950 0.018 0.000 2.656 21 F HA 0.195 4.722 4.527 -0.000 0.000 0.291 21 F C 2.508 178.319 175.800 0.019 0.000 1.122 21 F CA -0.225 57.786 58.000 0.020 0.000 1.427 21 F CB -1.084 37.929 39.000 0.022 0.000 1.125 21 F HN -0.262 nan 8.300 nan 0.000 0.583 22 I N 0.509 121.182 120.570 0.171 0.000 2.185 22 I HA -0.356 3.814 4.170 0.000 0.000 0.246 22 I C 2.347 178.515 176.117 0.084 0.000 1.088 22 I CA 1.742 63.115 61.300 0.121 0.000 1.347 22 I CB -0.470 37.585 38.000 0.091 0.000 1.041 22 I HN 0.107 nan 8.210 nan 0.000 0.415 23 D N 1.131 121.565 120.400 0.058 0.000 2.239 23 D HA -0.231 4.410 4.640 0.000 0.000 0.202 23 D C 1.704 178.013 176.300 0.015 0.000 0.993 23 D CA 1.346 55.365 54.000 0.031 0.000 0.874 23 D CB 0.047 40.859 40.800 0.020 0.000 0.922 23 D HN 0.607 nan 8.370 nan 0.000 0.464 24 Q N -0.388 119.439 119.800 0.045 0.000 2.157 24 Q HA 0.214 4.555 4.340 0.000 0.000 0.229 24 Q C 0.280 176.279 176.000 -0.002 0.000 0.827 24 Q CA -0.293 55.524 55.803 0.022 0.000 1.055 24 Q CB 0.388 29.199 28.738 0.121 0.000 1.157 24 Q HN 0.222 nan 8.270 nan 0.000 0.482 25 I N 2.429 122.972 120.570 -0.046 0.000 2.441 25 I HA 0.161 4.332 4.170 0.000 0.000 0.287 25 I C 0.357 176.307 176.117 -0.278 0.000 1.049 25 I CA -0.306 60.929 61.300 -0.108 0.000 1.381 25 I CB 0.510 38.446 38.000 -0.107 0.000 1.409 25 I HN 0.215 nan 8.210 nan 0.000 0.523 26 H N 5.732 124.656 119.070 -0.243 0.000 2.502 26 H HA 0.405 4.961 4.556 0.000 0.000 0.338 26 H C -1.317 173.732 175.328 -0.465 0.000 1.155 26 H CA -0.346 55.580 56.048 -0.203 0.000 1.237 26 H CB 1.854 31.566 29.762 -0.084 0.000 1.534 26 H HN 0.375 nan 8.280 nan 0.000 0.523 27 Y N 0.370 120.671 120.300 0.003 0.000 2.376 27 Y HA 0.135 4.684 4.550 -0.000 0.000 0.340 27 Y C 0.607 176.419 175.900 -0.146 0.000 0.965 27 Y CA -0.714 57.318 58.100 -0.113 0.000 1.078 27 Y CB 1.790 40.180 38.460 -0.116 0.000 1.193 27 Y HN 0.536 nan 8.280 nan 0.000 0.452 28 S N 3.172 118.757 115.700 -0.191 0.000 2.669 28 S HA 0.692 5.162 4.470 0.000 0.000 0.270 28 S C -2.610 171.929 174.600 -0.102 0.000 1.225 28 S CA -1.276 56.771 58.200 -0.256 0.000 0.991 28 S CB 1.352 64.120 63.200 -0.721 0.000 0.987 28 S HN 0.347 nan 8.310 nan 0.000 0.552 29 P HA 0.320 nan 4.420 nan 0.000 0.277 29 P C -0.930 176.443 177.300 0.121 0.000 1.276 29 P CA -0.652 62.481 63.100 0.056 0.000 0.788 29 P CB 0.288 32.031 31.700 0.073 0.000 1.114 30 R N 0.387 121.004 120.500 0.195 0.000 2.338 30 R HA 0.564 4.905 4.340 0.000 0.000 0.317 30 R C -0.895 175.613 176.300 0.347 0.000 0.968 30 R CA -0.770 55.512 56.100 0.303 0.000 0.849 30 R CB 0.397 30.934 30.300 0.396 0.000 1.128 30 R HN 0.472 nan 8.270 nan 0.000 0.448 31 Y N 0.409 120.853 120.300 0.239 0.000 2.487 31 Y HA 0.882 5.432 4.550 0.001 0.000 0.337 31 Y C -1.035 175.043 175.900 0.296 0.000 1.076 31 Y CA -1.578 56.656 58.100 0.223 0.000 1.115 31 Y CB 1.662 40.237 38.460 0.192 0.000 1.235 31 Y HN 0.866 nan 8.280 nan 0.000 0.468 32 A N 2.285 125.223 122.820 0.196 0.000 2.515 32 A HA 0.689 5.010 4.320 0.000 0.000 0.298 32 A C -1.323 176.362 177.584 0.168 0.000 1.059 32 A CA -0.406 51.691 52.037 0.100 0.000 0.698 32 A CB 1.322 20.341 19.000 0.031 0.000 1.289 32 A HN 0.926 nan 8.150 nan 0.000 0.404 33 D N -0.439 120.066 120.400 0.175 0.000 2.607 33 D HA 0.257 4.897 4.640 0.000 0.000 0.253 33 D C 0.688 177.045 176.300 0.095 0.000 1.171 33 D CA 0.297 54.400 54.000 0.171 0.000 1.084 33 D CB -0.068 40.876 40.800 0.239 0.000 1.203 33 D HN 0.412 nan 8.370 nan 0.000 0.629 34 D N -0.862 119.594 120.400 0.092 0.000 2.311 34 D HA -0.211 4.430 4.640 0.000 0.000 0.212 34 D C 0.679 176.985 176.300 0.009 0.000 0.972 34 D CA 1.513 55.543 54.000 0.049 0.000 0.887 34 D CB 0.009 40.842 40.800 0.055 0.000 0.915 34 D HN 0.810 nan 8.370 nan 0.000 0.497 35 E N -2.466 117.739 120.200 0.009 0.000 2.552 35 E HA 0.059 4.409 4.350 0.000 0.000 0.189 35 E C -0.330 176.052 176.600 -0.363 0.000 0.970 35 E CA -0.447 55.874 56.400 -0.133 0.000 1.571 35 E CB 0.002 29.650 29.700 -0.086 0.000 2.223 35 E HN 0.141 nan 8.360 nan 0.000 1.018 36 Y N 1.402 121.594 120.300 -0.181 0.000 2.598 36 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 36 Y C -0.350 175.217 175.900 -0.555 0.000 1.038 36 Y CA -0.903 56.951 58.100 -0.409 0.000 1.100 36 Y CB 2.155 40.275 38.460 -0.566 0.000 1.281 36 Y HN -0.075 nan 8.280 nan 0.000 0.488 37 E N 0.531 120.426 120.200 -0.508 0.000 2.238 37 E HA 0.516 4.866 4.350 0.000 0.000 0.267 37 E C -1.978 174.374 176.600 -0.413 0.000 0.887 37 E CA -0.592 55.582 56.400 -0.377 0.000 0.769 37 E CB 1.444 30.996 29.700 -0.245 0.000 1.187 37 E HN 0.523 nan 8.360 nan 0.000 0.416 38 Y N 1.096 121.390 120.300 -0.010 0.000 2.581 38 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 38 Y C -0.315 175.624 175.900 0.065 0.000 1.036 38 Y CA -1.108 57.009 58.100 0.027 0.000 1.042 38 Y CB 1.911 40.111 38.460 -0.435 0.000 1.289 38 Y HN 0.564 nan 8.280 nan 0.000 0.471 39 R N -0.049 120.564 120.500 0.188 0.000 2.709 39 R HA 0.496 4.836 4.340 0.000 0.000 0.270 39 R C -2.168 174.090 176.300 -0.070 0.000 1.038 39 R CA -0.869 55.200 56.100 -0.051 0.000 0.872 39 R CB 1.285 31.242 30.300 -0.571 0.000 1.259 39 R HN 0.813 nan 8.270 nan 0.000 0.473 40 H N -0.040 118.965 119.070 -0.108 0.000 2.797 40 H HA 0.786 5.342 4.556 -0.000 0.000 0.372 40 H C -1.301 173.897 175.328 -0.216 0.000 1.168 40 H CA -1.175 54.774 56.048 -0.165 0.000 1.163 40 H CB 2.042 31.740 29.762 -0.107 0.000 1.778 40 H HN 0.315 nan 8.280 nan 0.000 0.551 41 V N 3.304 123.126 119.914 -0.154 0.000 2.495 41 V HA 0.253 4.373 4.120 0.000 0.000 0.298 41 V C 0.141 176.149 176.094 -0.143 0.000 1.031 41 V CA -0.789 61.335 62.300 -0.294 0.000 0.871 41 V CB 1.676 33.258 31.823 -0.401 0.000 0.988 41 V HN 0.826 nan 8.190 nan 0.000 0.432 42 M N 6.227 125.753 119.600 -0.123 0.000 2.114 42 M HA 0.559 5.039 4.480 0.000 0.000 0.332 42 M C -1.525 174.741 176.300 -0.056 0.000 1.014 42 M CA -0.464 54.809 55.300 -0.044 0.000 0.956 42 M CB 0.947 33.556 32.600 0.015 0.000 1.551 42 M HN 0.519 nan 8.290 nan 0.000 0.427 43 L N 6.560 127.747 121.223 -0.061 0.000 2.399 43 L HA 0.562 4.902 4.340 0.000 0.000 0.266 43 L C -1.896 174.958 176.870 -0.027 0.000 1.114 43 L CA -1.955 52.857 54.840 -0.048 0.000 0.804 43 L CB 0.659 42.680 42.059 -0.063 0.000 1.146 43 L HN 0.552 nan 8.230 nan 0.000 0.451 44 P HA 0.106 nan 4.420 nan 0.000 0.271 44 P C -0.175 177.077 177.300 -0.079 0.000 1.216 44 P CA -0.328 62.768 63.100 -0.008 0.000 0.771 44 P CB 1.006 32.737 31.700 0.052 0.000 0.864 45 K N 2.403 122.771 120.400 -0.054 0.000 2.089 45 K HA -0.196 4.125 4.320 0.000 0.000 0.210 45 K C 1.954 178.490 176.600 -0.107 0.000 1.048 45 K CA 2.075 58.323 56.287 -0.065 0.000 0.926 45 K CB -0.554 31.923 32.500 -0.038 0.000 0.714 45 K HN 0.520 nan 8.250 nan 0.000 0.448 46 A N 1.142 123.889 122.820 -0.121 0.000 2.121 46 A HA -0.106 4.214 4.320 0.000 0.000 0.218 46 A C 1.986 179.293 177.584 -0.461 0.000 1.154 46 A CA 0.997 52.936 52.037 -0.162 0.000 0.679 46 A CB -0.418 18.574 19.000 -0.014 0.000 0.795 46 A HN 0.322 nan 8.150 nan 0.000 0.458 47 M N -0.578 118.612 119.600 -0.683 0.000 2.319 47 M HA -0.018 4.462 4.480 0.000 0.000 0.265 47 M C 1.598 177.649 176.300 -0.416 0.000 1.068 47 M CA 1.221 55.910 55.300 -1.019 0.000 1.118 47 M CB -0.261 31.897 32.600 -0.737 0.000 1.395 47 M HN 0.421 nan 8.290 nan 0.000 0.435 48 L N 0.302 121.410 121.223 -0.191 0.000 2.079 48 L HA -0.263 4.077 4.340 0.000 0.000 0.210 48 L C 2.211 179.116 176.870 0.058 0.000 1.081 48 L CA 1.514 56.367 54.840 0.021 0.000 0.752 48 L CB -0.675 41.425 42.059 0.069 0.000 0.896 48 L HN 0.311 nan 8.230 nan 0.000 0.433 49 K N 0.124 120.495 120.400 -0.048 0.000 2.147 49 K HA -0.123 4.197 4.320 0.000 0.000 0.205 49 K C 2.096 178.703 176.600 0.011 0.000 1.049 49 K CA 1.366 57.636 56.287 -0.028 0.000 0.936 49 K CB -0.276 32.202 32.500 -0.036 0.000 0.722 49 K HN 0.288 nan 8.250 nan 0.000 0.446 50 A N 1.169 123.981 122.820 -0.013 0.000 2.119 50 A HA 0.057 4.378 4.320 0.000 0.000 0.216 50 A C 0.959 178.582 177.584 0.065 0.000 1.152 50 A CA 0.195 52.268 52.037 0.061 0.000 0.708 50 A CB -0.327 18.771 19.000 0.164 0.000 0.805 50 A HN 0.124 nan 8.150 nan 0.000 0.460 51 I N 2.306 122.927 120.570 0.083 0.000 2.588 51 I HA 0.113 4.283 4.170 0.000 0.000 0.283 51 I C -1.900 174.316 176.117 0.164 0.000 1.119 51 I CA -1.825 59.529 61.300 0.090 0.000 1.419 51 I CB 0.821 38.877 38.000 0.093 0.000 1.394 51 I HN 0.139 nan 8.210 nan 0.000 0.562 52 P HA 0.019 nan 4.420 nan 0.000 0.267 52 P C 0.519 177.958 177.300 0.232 0.000 1.209 52 P CA -0.026 63.087 63.100 0.021 0.000 0.763 52 P CB 0.591 32.185 31.700 -0.178 0.000 0.816 53 T N 1.304 116.017 114.554 0.264 0.000 2.778 53 T HA -0.191 4.160 4.350 0.000 0.000 0.269 53 T C 1.255 176.196 174.700 0.402 0.000 1.050 53 T CA 1.935 64.261 62.100 0.378 0.000 1.137 53 T CB -0.652 68.291 68.868 0.125 0.000 0.860 53 T HN 0.611 nan 8.240 nan 0.000 0.468 54 D N -0.122 120.429 120.400 0.253 0.000 2.392 54 D HA -0.142 4.498 4.640 0.000 0.000 0.228 54 D C 1.034 177.524 176.300 0.317 0.000 1.003 54 D CA 0.597 54.738 54.000 0.234 0.000 0.917 54 D CB -0.353 40.550 40.800 0.172 0.000 0.890 54 D HN 0.348 nan 8.370 nan 0.000 0.532 55 Y N -0.445 119.870 120.300 0.026 0.000 2.466 55 Y HA 0.267 4.817 4.550 0.000 0.000 0.272 55 Y C 0.197 175.927 175.900 -0.283 0.000 1.169 55 Y CA -0.903 57.100 58.100 -0.160 0.000 1.285 55 Y CB -0.122 38.167 38.460 -0.285 0.000 1.078 55 Y HN -0.183 nan 8.280 nan 0.000 0.523 56 F N -0.121 119.906 119.950 0.128 0.000 2.440 56 F HA 0.287 4.814 4.527 -0.000 0.000 0.328 56 F C 0.607 176.421 175.800 0.023 0.000 1.070 56 F CA -1.178 56.856 58.000 0.056 0.000 1.011 56 F CB 0.570 39.596 39.000 0.043 0.000 1.226 56 F HN -0.251 nan 8.300 nan 0.000 0.491 57 N N 3.792 122.618 118.700 0.209 0.000 2.414 57 N HA 0.174 4.914 4.740 0.000 0.000 0.256 57 N C -1.782 173.785 175.510 0.095 0.000 1.029 57 N CA -2.056 51.053 53.050 0.098 0.000 0.948 57 N CB 1.508 40.017 38.487 0.037 0.000 1.102 57 N HN 0.215 nan 8.380 nan 0.000 0.496 58 P HA -0.167 nan 4.420 nan 0.000 0.216 58 P C 0.465 177.781 177.300 0.025 0.000 1.153 58 P CA 1.535 64.660 63.100 0.043 0.000 0.858 58 P CB 0.557 32.278 31.700 0.035 0.000 0.789 59 E N -0.351 119.862 120.200 0.023 0.000 2.072 59 E HA -0.088 4.262 4.350 0.000 0.000 0.190 59 E C 2.216 178.828 176.600 0.020 0.000 0.982 59 E CA 1.838 58.250 56.400 0.019 0.000 0.803 59 E CB -0.645 29.067 29.700 0.019 0.000 0.755 59 E HN 0.407 nan 8.360 nan 0.000 0.453 60 T N -2.158 112.409 114.554 0.021 0.000 2.985 60 T HA 0.095 4.445 4.350 0.000 0.000 0.266 60 T C 1.594 176.311 174.700 0.029 0.000 1.076 60 T CA 0.502 62.617 62.100 0.025 0.000 1.135 60 T CB -0.045 68.833 68.868 0.017 0.000 0.890 60 T HN 0.281 nan 8.240 nan 0.000 0.480 61 G N 0.901 109.723 108.800 0.037 0.000 2.298 61 G HA2 -0.099 3.861 3.960 0.000 0.000 0.287 61 G HA3 -0.099 3.861 3.960 0.000 0.000 0.287 61 G C 0.030 174.969 174.900 0.065 0.000 1.075 61 G CA 0.189 45.296 45.100 0.012 0.000 0.960 61 G HN 0.898 nan 8.290 nan 0.000 0.502 62 T N -0.834 113.829 114.554 0.181 0.000 2.830 62 T HA 0.449 4.799 4.350 0.000 0.000 0.322 62 T C 0.229 175.115 174.700 0.310 0.000 1.501 62 T CA -0.923 61.334 62.100 0.261 0.000 1.036 62 T CB 1.423 70.351 68.868 0.101 0.000 1.379 62 T HN 0.515 nan 8.240 nan 0.000 0.493 63 L N 2.824 124.147 121.223 0.166 0.000 2.578 63 L HA 0.156 4.497 4.340 0.000 0.000 0.279 63 L C 1.455 178.278 176.870 -0.078 0.000 1.227 63 L CA 0.056 54.805 54.840 -0.151 0.000 0.900 63 L CB 0.215 42.123 42.059 -0.252 0.000 1.144 63 L HN 0.602 nan 8.230 nan 0.000 0.496 64 R N 3.954 124.393 120.500 -0.102 0.000 2.652 64 R HA 0.462 4.802 4.340 0.000 0.000 0.272 64 R C -0.278 175.958 176.300 -0.106 0.000 1.162 64 R CA -0.890 55.162 56.100 -0.080 0.000 1.199 64 R CB 0.513 30.772 30.300 -0.069 0.000 1.166 64 R HN 0.403 nan 8.270 nan 0.000 0.597 65 I N 1.945 122.470 120.570 -0.075 0.000 2.517 65 I HA 0.041 4.211 4.170 0.000 0.000 0.285 65 I C -0.012 176.065 176.117 -0.066 0.000 1.106 65 I CA -0.050 61.222 61.300 -0.048 0.000 1.402 65 I CB 0.333 38.331 38.000 -0.004 0.000 1.399 65 I HN 0.300 nan 8.210 nan 0.000 0.535 66 L N 6.552 127.752 121.223 -0.039 0.000 2.325 66 L HA 0.350 4.690 4.340 0.000 0.000 0.279 66 L C 0.305 177.242 176.870 0.111 0.000 1.054 66 L CA -0.926 53.883 54.840 -0.052 0.000 0.804 66 L CB 0.690 42.715 42.059 -0.057 0.000 1.200 66 L HN 0.514 nan 8.230 nan 0.000 0.436 67 Q N 1.244 121.044 119.800 -0.000 0.000 2.396 67 Q HA 0.032 4.372 4.340 0.000 0.000 0.221 67 Q C 0.896 176.812 176.000 -0.140 0.000 1.025 67 Q CA -0.043 55.764 55.803 0.007 0.000 0.946 67 Q CB 0.863 29.570 28.738 -0.052 0.000 1.224 67 Q HN 0.640 nan 8.270 nan 0.000 0.539 68 E N 0.911 120.976 120.200 -0.225 0.000 2.055 68 E HA -0.275 4.075 4.350 0.000 0.000 0.209 68 E C 1.119 177.139 176.600 -0.967 0.000 1.036 68 E CA 1.622 57.563 56.400 -0.765 0.000 0.849 68 E CB 0.259 29.736 29.700 -0.371 0.000 0.767 68 E HN 0.446 nan 8.360 nan 0.000 0.461 69 E N 0.179 120.104 120.200 -0.457 0.000 2.209 69 E HA -0.191 4.159 4.350 0.000 0.000 0.196 69 E C 1.908 178.387 176.600 -0.203 0.000 0.993 69 E CA 1.002 57.221 56.400 -0.302 0.000 0.819 69 E CB -0.090 29.516 29.700 -0.157 0.000 0.745 69 E HN 0.483 nan 8.360 nan 0.000 0.477 70 E N 0.053 120.141 120.200 -0.185 0.000 2.072 70 E HA -0.110 4.240 4.350 0.000 0.000 0.190 70 E C 2.187 178.849 176.600 0.103 0.000 0.982 70 E CA 0.908 57.292 56.400 -0.026 0.000 0.803 70 E CB -0.265 29.305 29.700 -0.216 0.000 0.755 70 E HN 0.490 nan 8.360 nan 0.000 0.453 71 W N 1.173 122.491 121.300 0.031 0.000 2.518 71 W HA 0.063 4.723 4.660 0.001 0.000 0.273 71 W C 1.479 178.044 176.519 0.077 0.000 1.247 71 W CA 0.034 57.409 57.345 0.050 0.000 1.288 71 W CB -0.551 28.923 29.460 0.022 0.000 1.107 71 W HN -0.074 nan 8.180 nan 0.000 0.586 72 R N 1.020 121.509 120.500 -0.018 0.000 2.092 72 R HA -0.045 4.295 4.340 0.000 0.000 0.231 72 R C 2.833 179.182 176.300 0.080 0.000 1.119 72 R CA 1.535 57.645 56.100 0.018 0.000 0.970 72 R CB -0.951 29.227 30.300 -0.203 0.000 0.864 72 R HN 0.297 nan 8.270 nan 0.000 0.440 73 G N 1.362 110.203 108.800 0.068 0.000 2.442 73 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 73 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 73 G C 1.357 176.326 174.900 0.114 0.000 1.141 73 G CA 0.407 45.559 45.100 0.087 0.000 0.763 73 G HN 0.170 nan 8.290 nan 0.000 0.554 74 L N 0.454 121.780 121.223 0.172 0.000 2.622 74 L HA 0.190 4.530 4.340 0.000 0.000 0.233 74 L C 1.984 178.945 176.870 0.152 0.000 1.156 74 L CA 0.535 55.470 54.840 0.158 0.000 0.866 74 L CB -0.235 41.936 42.059 0.186 0.000 0.980 74 L HN 0.425 nan 8.230 nan 0.000 0.448 75 G N 0.601 109.499 108.800 0.163 0.000 2.134 75 G HA2 -0.231 3.729 3.960 0.000 0.000 0.209 75 G HA3 -0.231 3.729 3.960 0.000 0.000 0.209 75 G C 0.070 175.098 174.900 0.213 0.000 0.993 75 G CA -0.451 44.745 45.100 0.160 0.000 0.669 75 G HN 0.260 nan 8.290 nan 0.000 0.519 76 I N 1.203 121.945 120.570 0.286 0.000 2.353 76 I HA 0.557 4.727 4.170 0.000 0.000 0.293 76 I C 0.430 176.821 176.117 0.457 0.000 0.992 76 I CA -0.409 61.121 61.300 0.383 0.000 1.268 76 I CB 1.942 40.146 38.000 0.341 0.000 1.387 76 I HN 0.103 nan 8.210 nan 0.000 0.478 77 T N 6.480 121.277 114.554 0.405 0.000 2.848 77 T HA 0.635 4.985 4.350 0.000 0.000 0.285 77 T C -0.956 173.824 174.700 0.134 0.000 0.995 77 T CA -0.394 61.855 62.100 0.249 0.000 0.970 77 T CB 0.944 69.869 68.868 0.096 0.000 0.976 77 T HN 0.820 nan 8.240 nan 0.000 0.441 78 Q N 1.886 121.834 119.800 0.248 0.000 2.943 78 Q HA 0.409 4.749 4.340 0.000 0.000 0.305 78 Q C -1.315 174.909 176.000 0.373 0.000 0.873 78 Q CA -1.168 54.768 55.803 0.222 0.000 0.773 78 Q CB 0.244 29.075 28.738 0.154 0.000 1.501 78 Q HN 0.450 nan 8.270 nan 0.000 0.442 79 S N 1.525 117.472 115.700 0.413 0.000 2.546 79 S HA 0.038 4.508 4.470 0.000 0.000 0.290 79 S C 1.276 176.119 174.600 0.404 0.000 1.290 79 S CA -0.206 58.173 58.200 0.299 0.000 1.069 79 S CB 0.083 63.366 63.200 0.137 0.000 0.846 79 S HN 0.527 nan 8.310 nan 0.000 0.495 80 L N 1.873 123.269 121.223 0.289 0.000 2.633 80 L HA 0.127 4.467 4.340 0.000 0.000 0.235 80 L C 1.498 178.539 176.870 0.284 0.000 1.163 80 L CA 1.105 56.144 54.840 0.332 0.000 0.859 80 L CB -1.621 40.519 42.059 0.134 0.000 0.973 80 L HN 0.739 nan 8.230 nan 0.000 0.451 81 G N -0.393 108.495 108.800 0.145 0.000 2.712 81 G HA2 -0.090 3.871 3.960 0.000 0.000 0.212 81 G HA3 -0.090 3.871 3.960 0.000 0.000 0.212 81 G C 0.044 174.965 174.900 0.034 0.000 1.142 81 G CA -0.526 44.584 45.100 0.016 0.000 0.789 81 G HN 0.420 nan 8.290 nan 0.000 0.535 82 W N 1.030 122.429 121.300 0.165 0.000 2.253 82 W HA 0.439 5.099 4.660 0.001 0.000 0.322 82 W C 0.581 177.195 176.519 0.159 0.000 1.342 82 W CA -0.566 56.834 57.345 0.091 0.000 1.218 82 W CB 0.760 30.195 29.460 -0.041 0.000 1.205 82 W HN -0.059 nan 8.180 nan 0.000 0.551 83 E N 4.719 125.147 120.200 0.380 0.000 2.187 83 E HA 0.294 4.644 4.350 0.000 0.000 0.268 83 E C -0.794 175.968 176.600 0.271 0.000 0.896 83 E CA -0.903 55.686 56.400 0.315 0.000 0.766 83 E CB 1.251 31.096 29.700 0.242 0.000 1.142 83 E HN 0.501 nan 8.360 nan 0.000 0.408 84 M N 4.542 124.258 119.600 0.193 0.000 2.241 84 M HA 0.268 4.748 4.480 0.000 0.000 0.335 84 M C -1.306 175.114 176.300 0.201 0.000 1.122 84 M CA -0.165 55.188 55.300 0.088 0.000 1.164 84 M CB 0.432 33.029 32.600 -0.004 0.000 1.459 84 M HN 0.605 nan 8.290 nan 0.000 0.461 85 Y N 0.561 120.878 120.300 0.027 0.000 2.705 85 Y HA 0.716 5.266 4.550 0.000 0.000 0.332 85 Y C -1.811 174.096 175.900 0.012 0.000 1.221 85 Y CA -1.230 56.886 58.100 0.026 0.000 1.059 85 Y CB 0.900 39.383 38.460 0.038 0.000 1.298 85 Y HN 0.748 nan 8.280 nan 0.000 0.459 86 E N 0.426 120.731 120.200 0.175 0.000 2.393 86 E HA 0.566 4.916 4.350 0.000 0.000 0.273 86 E C -2.098 174.608 176.600 0.176 0.000 0.918 86 E CA -1.414 55.017 56.400 0.051 0.000 0.773 86 E CB 2.815 32.521 29.700 0.009 0.000 1.275 86 E HN 0.723 nan 8.360 nan 0.000 0.451 87 V N 2.881 122.862 119.914 0.111 0.000 2.320 87 V HA 0.185 4.305 4.120 0.000 0.000 0.265 87 V C -0.816 175.366 176.094 0.147 0.000 1.048 87 V CA -0.186 62.193 62.300 0.130 0.000 0.865 87 V CB 0.179 32.050 31.823 0.081 0.000 1.043 87 V HN 0.782 nan 8.190 nan 0.000 0.474 88 H N 5.174 124.263 119.070 0.032 0.000 2.502 88 H HA 0.520 5.077 4.556 0.000 0.000 0.327 88 H C -0.537 174.792 175.328 0.002 0.000 1.099 88 H CA -0.880 55.178 56.048 0.016 0.000 1.323 88 H CB 1.881 31.655 29.762 0.021 0.000 1.450 88 H HN 0.548 nan 8.280 nan 0.000 0.502 89 V N 6.726 126.635 119.914 -0.009 0.000 2.686 89 V HA 0.093 4.213 4.120 0.000 0.000 0.295 89 V C -1.785 174.048 176.094 -0.435 0.000 1.055 89 V CA -1.310 60.894 62.300 -0.160 0.000 1.050 89 V CB 0.797 32.603 31.823 -0.028 0.000 0.984 89 V HN 0.823 nan 8.190 nan 0.000 0.482 90 P HA 0.107 nan 4.420 nan 0.000 0.271 90 P C 0.005 177.172 177.300 -0.220 0.000 1.244 90 P CA -0.327 62.608 63.100 -0.274 0.000 0.793 90 P CB 0.414 31.995 31.700 -0.198 0.000 0.984 91 E N 1.657 121.744 120.200 -0.187 0.000 2.404 91 E HA -0.004 4.346 4.350 0.000 0.000 0.261 91 E C -1.490 175.061 176.600 -0.081 0.000 1.074 91 E CA -1.119 55.240 56.400 -0.068 0.000 0.917 91 E CB -0.257 29.474 29.700 0.051 0.000 0.965 91 E HN 0.290 nan 8.360 nan 0.000 0.433 92 P HA -0.188 nan 4.420 nan 0.000 0.216 92 P C 0.898 178.221 177.300 0.038 0.000 1.150 92 P CA 1.442 64.564 63.100 0.036 0.000 0.843 92 P CB -0.045 31.700 31.700 0.075 0.000 0.787 93 H N -1.641 117.424 119.070 -0.009 0.000 2.553 93 H HA 0.158 4.715 4.556 0.000 0.000 0.269 93 H C 0.283 175.611 175.328 0.000 0.000 1.011 93 H CA 0.100 56.148 56.048 -0.001 0.000 1.150 93 H CB -0.895 28.869 29.762 0.004 0.000 1.339 93 H HN 0.174 nan 8.280 nan 0.000 0.604 94 I N 2.165 122.528 120.570 -0.344 0.000 2.362 94 I HA 0.237 4.408 4.170 0.000 0.000 0.289 94 I C -0.480 175.549 176.117 -0.146 0.000 0.994 94 I CA -0.679 60.458 61.300 -0.271 0.000 1.158 94 I CB 2.084 39.874 38.000 -0.350 0.000 1.315 94 I HN -0.038 nan 8.210 nan 0.000 0.451 95 L N 6.762 127.939 121.223 -0.077 0.000 2.322 95 L HA 0.519 4.859 4.340 0.000 0.000 0.281 95 L C -0.988 175.793 176.870 -0.148 0.000 1.014 95 L CA -0.988 53.775 54.840 -0.129 0.000 0.815 95 L CB 1.537 43.562 42.059 -0.056 0.000 1.247 95 L HN 0.328 nan 8.230 nan 0.000 0.421 96 L N 3.820 124.868 121.223 -0.292 0.000 2.275 96 L HA 0.532 4.872 4.340 0.000 0.000 0.288 96 L C -0.529 176.115 176.870 -0.377 0.000 1.046 96 L CA 0.293 55.009 54.840 -0.208 0.000 0.805 96 L CB 0.741 42.708 42.059 -0.153 0.000 1.193 96 L HN 0.252 nan 8.230 nan 0.000 0.426 97 F N 1.933 121.868 119.950 -0.025 0.000 2.563 97 F HA 0.716 5.243 4.527 0.000 0.000 0.316 97 F C 0.027 175.817 175.800 -0.017 0.000 1.076 97 F CA -0.872 57.117 58.000 -0.019 0.000 0.921 97 F CB 2.030 41.021 39.000 -0.016 0.000 1.209 97 F HN 0.407 nan 8.300 nan 0.000 0.462 98 K N 1.126 121.639 120.400 0.188 0.000 2.443 98 K HA 0.860 5.180 4.320 0.000 0.000 0.251 98 K C -1.460 175.193 176.600 0.087 0.000 0.972 98 K CA -1.203 55.143 56.287 0.098 0.000 0.833 98 K CB 3.282 35.812 32.500 0.050 0.000 1.317 98 K HN 0.704 nan 8.250 nan 0.000 0.441 99 R N 1.313 121.844 120.500 0.052 0.000 2.535 99 R HA 0.047 4.387 4.340 0.000 0.000 0.274 99 R C -0.135 176.178 176.300 0.022 0.000 1.090 99 R CA -0.436 55.684 56.100 0.035 0.000 0.930 99 R CB 1.846 32.160 30.300 0.022 0.000 1.223 99 R HN 1.055 nan 8.270 nan 0.000 0.441 100 E N 2.777 122.987 120.200 0.017 0.000 1.998 100 E HA -0.113 4.237 4.350 0.000 0.000 0.195 100 E C -0.277 176.328 176.600 0.008 0.000 0.994 100 E CA 0.856 57.263 56.400 0.012 0.000 0.835 100 E CB 0.132 29.838 29.700 0.010 0.000 0.786 100 E HN 0.521 nan 8.360 nan 0.000 0.467 101 K N 1.046 121.450 120.400 0.006 0.000 3.010 101 K HA -0.286 4.034 4.320 0.000 0.000 0.255 101 K C 0.116 176.717 176.600 0.003 0.000 0.929 101 K CA 1.548 57.837 56.287 0.003 0.000 0.687 101 K CB -2.774 29.726 32.500 0.000 0.000 1.304 101 K HN 0.737 nan 8.250 nan 0.000 0.479 102 D N 0.000 120.402 120.400 0.004 0.000 6.856 102 D HA 0.000 4.640 4.640 0.000 0.000 0.175 102 D CA 0.000 54.002 54.000 0.004 0.000 0.868 102 D CB 0.000 40.802 40.800 0.003 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683