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 3olo_1_B DATA FIRST_RESID 5 DATA SEQUENCE SELEFKFAHY LINNAVEASF CLGDNWQFLY VNDATCRXTE YSREQLLSXN DATA SEQUENCE LQDIDVDFAL HDWEEIRQKN NYTFKTRYRS QSGRIFLVEX SLTFLEDQER DATA SEQUENCE RFSCVFVREK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.078 174.600 -0.869 0.000 1.055 5 S CA 0.000 57.844 58.200 -0.593 0.000 1.107 5 S CB 0.000 62.924 63.200 -0.460 0.000 0.593 6 E N 1.788 121.727 120.200 -0.435 0.000 2.110 6 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 6 E C 1.960 178.425 176.600 -0.224 0.000 0.988 6 E CA 1.417 57.661 56.400 -0.260 0.000 0.804 6 E CB -0.145 29.482 29.700 -0.121 0.000 0.745 6 E HN 0.325 nan 8.360 nan 0.000 0.458 7 L N 1.823 122.918 121.223 -0.213 0.000 2.027 7 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 7 L C 2.213 178.961 176.870 -0.204 0.000 1.074 7 L CA 2.060 56.786 54.840 -0.190 0.000 0.745 7 L CB -0.486 41.508 42.059 -0.109 0.000 0.898 7 L HN 0.142 nan 8.230 nan 0.000 0.433 8 E N -1.377 118.746 120.200 -0.130 0.000 2.110 8 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 8 E C 2.009 178.718 176.600 0.182 0.000 0.988 8 E CA 1.280 57.737 56.400 0.096 0.000 0.804 8 E CB -0.775 28.972 29.700 0.079 0.000 0.745 8 E HN 0.409 nan 8.360 nan 0.000 0.458 9 F N 1.995 121.957 119.950 0.020 0.000 2.269 9 F HA -0.023 4.504 4.527 0.000 0.000 0.301 9 F C 2.283 178.064 175.800 -0.032 0.000 1.082 9 F CA 0.751 58.751 58.000 -0.000 0.000 1.360 9 F CB -0.726 38.248 39.000 -0.042 0.000 1.041 9 F HN 0.016 nan 8.300 nan 0.000 0.512 10 K N -0.097 120.321 120.400 0.030 0.000 2.063 10 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 10 K C 2.075 178.645 176.600 -0.051 0.000 1.048 10 K CA 1.655 57.858 56.287 -0.141 0.000 0.928 10 K CB -0.347 31.958 32.500 -0.325 0.000 0.713 10 K HN 0.094 nan 8.250 nan 0.000 0.442 11 F N 0.794 120.876 119.950 0.221 0.000 2.171 11 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 11 F C 2.456 178.397 175.800 0.236 0.000 1.090 11 F CA 1.066 59.244 58.000 0.296 0.000 1.293 11 F CB -0.906 38.222 39.000 0.214 0.000 1.013 11 F HN 0.121 nan 8.300 nan 0.000 0.486 12 A N -0.609 122.423 122.820 0.353 0.000 1.908 12 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 12 A C 2.049 179.751 177.584 0.197 0.000 1.181 12 A CA 2.118 54.297 52.037 0.235 0.000 0.627 12 A CB -1.254 17.848 19.000 0.170 0.000 0.818 12 A HN 0.497 nan 8.150 nan 0.000 0.445 13 H N -1.718 117.384 119.070 0.054 0.000 2.319 13 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 13 H C 1.751 177.125 175.328 0.077 0.000 1.092 13 H CA 2.341 58.408 56.048 0.033 0.000 1.302 13 H CB -0.404 29.306 29.762 -0.086 0.000 1.373 13 H HN 0.515 nan 8.280 nan 0.000 0.497 14 Y N 0.125 120.482 120.300 0.095 0.000 2.128 14 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 14 Y C 2.732 178.659 175.900 0.044 0.000 1.154 14 Y CA 1.375 59.494 58.100 0.032 0.000 1.149 14 Y CB -0.720 37.831 38.460 0.152 0.000 0.976 14 Y HN 0.198 nan 8.280 nan 0.000 0.505 15 L N -1.208 120.172 121.223 0.261 0.000 2.017 15 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 15 L C 2.299 179.252 176.870 0.138 0.000 1.073 15 L CA 1.172 56.120 54.840 0.180 0.000 0.745 15 L CB -0.531 41.630 42.059 0.170 0.000 0.894 15 L HN 0.180 nan 8.230 nan 0.000 0.432 16 I N -0.164 120.488 120.570 0.136 0.000 2.546 16 I HA -0.209 3.961 4.170 -0.000 0.000 0.255 16 I C 2.041 178.235 176.117 0.129 0.000 1.163 16 I CA 1.326 62.716 61.300 0.150 0.000 1.457 16 I CB -0.349 37.758 38.000 0.179 0.000 1.092 16 I HN 0.247 nan 8.210 nan 0.000 0.434 17 N N 0.333 119.070 118.700 0.061 0.000 2.446 17 N HA 0.003 4.743 4.740 -0.000 0.000 0.179 17 N C 1.108 176.648 175.510 0.050 0.000 1.054 17 N CA 0.473 53.535 53.050 0.021 0.000 0.905 17 N CB -0.185 38.230 38.487 -0.120 0.000 0.973 17 N HN 0.481 nan 8.380 nan 0.000 0.448 18 N N 0.719 119.464 118.700 0.074 0.000 2.353 18 N HA 0.062 4.802 4.740 -0.000 0.000 0.185 18 N C 0.224 175.776 175.510 0.070 0.000 1.098 18 N CA -0.071 53.022 53.050 0.071 0.000 0.872 18 N CB 0.691 39.224 38.487 0.077 0.000 0.970 18 N HN 0.099 nan 8.380 nan 0.000 0.467 19 A N 0.512 123.384 122.820 0.086 0.000 2.425 19 A HA 0.239 4.559 4.320 -0.000 0.000 0.249 19 A C 1.493 179.127 177.584 0.085 0.000 1.084 19 A CA -0.305 51.785 52.037 0.089 0.000 0.781 19 A CB 0.721 19.793 19.000 0.120 0.000 1.019 19 A HN -0.028 nan 8.150 nan 0.000 0.490 20 V N 1.610 121.567 119.914 0.071 0.000 2.591 20 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 20 V C 1.305 177.448 176.094 0.083 0.000 1.053 20 V CA 1.742 64.080 62.300 0.063 0.000 1.068 20 V CB -0.900 30.949 31.823 0.043 0.000 0.689 20 V HN 0.922 nan 8.190 nan 0.000 0.462 21 E N 0.754 121.016 120.200 0.104 0.000 2.338 21 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 21 E C 0.132 176.841 176.600 0.182 0.000 1.029 21 E CA -0.132 56.349 56.400 0.135 0.000 0.872 21 E CB 1.011 30.798 29.700 0.145 0.000 1.015 21 E HN 0.427 nan 8.360 nan 0.000 0.417 22 A N 3.587 126.520 122.820 0.188 0.000 2.524 22 A HA 0.234 4.554 4.320 -0.000 0.000 0.250 22 A C -0.542 177.180 177.584 0.230 0.000 1.078 22 A CA 0.064 52.243 52.037 0.236 0.000 0.761 22 A CB 0.341 19.512 19.000 0.286 0.000 1.012 22 A HN 0.482 nan 8.150 nan 0.000 0.500 23 S N 1.277 117.107 115.700 0.217 0.000 2.538 23 S HA 0.826 5.296 4.470 -0.000 0.000 0.288 23 S C -0.803 173.908 174.600 0.185 0.000 1.108 23 S CA -0.431 57.770 58.200 0.002 0.000 0.971 23 S CB 1.104 64.329 63.200 0.042 0.000 1.041 23 S HN 0.990 nan 8.310 nan 0.000 0.483 24 F N -1.224 118.730 119.950 0.007 0.000 2.741 24 F HA 0.814 5.341 4.527 -0.000 0.000 0.313 24 F C -1.450 174.420 175.800 0.116 0.000 1.153 24 F CA -1.249 56.852 58.000 0.168 0.000 0.931 24 F CB 0.447 39.617 39.000 0.282 0.000 1.335 24 F HN 0.469 nan 8.300 nan 0.000 0.460 25 C N 2.140 121.733 119.300 0.489 0.000 2.417 25 C HA 0.824 5.284 4.460 -0.000 0.000 0.324 25 C C -0.331 174.879 174.990 0.366 0.000 1.240 25 C CA -0.741 58.472 59.018 0.324 0.000 1.632 25 C CB 1.080 28.957 27.740 0.229 0.000 2.241 25 C HN 0.704 nan 8.230 nan 0.000 0.499 26 L N 2.382 123.773 121.223 0.280 0.000 2.342 26 L HA 0.704 5.044 4.340 -0.000 0.000 0.271 26 L C 0.852 177.788 176.870 0.110 0.000 1.008 26 L CA -0.117 54.818 54.840 0.159 0.000 0.818 26 L CB 1.438 43.626 42.059 0.214 0.000 1.296 26 L HN 0.862 nan 8.230 nan 0.000 0.427 27 G N -0.178 108.617 108.800 -0.007 0.000 2.525 27 G HA2 0.168 4.128 3.960 -0.000 0.000 0.287 27 G HA3 0.168 4.128 3.960 -0.000 0.000 0.287 27 G C 0.363 175.124 174.900 -0.233 0.000 1.350 27 G CA -0.118 44.955 45.100 -0.045 0.000 1.039 27 G HN 0.802 nan 8.290 nan 0.000 0.513 28 D N -1.107 119.157 120.400 -0.227 0.000 2.310 28 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 28 D C 1.046 176.991 176.300 -0.592 0.000 0.965 28 D CA 0.627 54.400 54.000 -0.380 0.000 0.879 28 D CB 0.030 40.715 40.800 -0.192 0.000 0.921 28 D HN 0.177 nan 8.370 nan 0.000 0.510 29 N N -0.892 117.536 118.700 -0.452 0.000 2.214 29 N HA 0.079 4.819 4.740 -0.000 0.000 0.214 29 N C -0.348 174.975 175.510 -0.311 0.000 1.132 29 N CA -0.167 52.658 53.050 -0.375 0.000 0.856 29 N CB -0.196 38.207 38.487 -0.140 0.000 1.020 29 N HN 0.342 nan 8.380 nan 0.000 0.509 30 W N 0.973 122.222 121.300 -0.085 0.000 3.160 30 W HA -0.230 4.430 4.660 -0.000 0.000 0.299 30 W C 0.266 176.588 176.519 -0.329 0.000 1.141 30 W CA -0.230 56.996 57.345 -0.199 0.000 0.612 30 W CB -2.390 26.910 29.460 -0.266 0.000 2.186 30 W HN 0.120 nan 8.180 nan 0.000 1.364 31 Q N 0.919 120.643 119.800 -0.127 0.000 2.327 31 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 31 Q C -0.055 175.852 176.000 -0.156 0.000 0.952 31 Q CA -0.231 55.488 55.803 -0.140 0.000 0.884 31 Q CB 0.517 29.213 28.738 -0.070 0.000 1.224 31 Q HN 0.195 nan 8.270 nan 0.000 0.422 32 F N 2.389 122.312 119.950 -0.045 0.000 2.543 32 F HA 0.029 4.556 4.527 0.000 0.000 0.375 32 F C 1.164 176.960 175.800 -0.007 0.000 1.075 32 F CA 0.035 58.017 58.000 -0.030 0.000 1.225 32 F CB 0.356 39.274 39.000 -0.136 0.000 1.099 32 F HN 0.494 nan 8.300 nan 0.000 0.561 33 L N 3.076 124.427 121.223 0.213 0.000 2.537 33 L HA 0.181 4.521 4.340 -0.000 0.000 0.224 33 L C -0.736 176.252 176.870 0.197 0.000 1.065 33 L CA -0.052 54.867 54.840 0.131 0.000 0.860 33 L CB 0.267 42.355 42.059 0.049 0.000 1.086 33 L HN 0.572 nan 8.230 nan 0.000 0.482 34 Y N 0.518 120.893 120.300 0.125 0.000 2.474 34 Y HA 0.508 5.058 4.550 -0.000 0.000 0.326 34 Y C -1.366 174.641 175.900 0.178 0.000 1.160 34 Y CA -1.648 56.511 58.100 0.098 0.000 1.056 34 Y CB 1.509 39.997 38.460 0.046 0.000 1.330 34 Y HN -0.226 nan 8.280 nan 0.000 0.447 35 V N 3.259 122.901 119.914 -0.454 0.000 2.760 35 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 35 V C -1.048 174.857 176.094 -0.315 0.000 1.077 35 V CA -0.819 61.385 62.300 -0.160 0.000 0.910 35 V CB 1.602 33.315 31.823 -0.183 0.000 1.008 35 V HN 0.930 nan 8.190 nan 0.000 0.424 36 N N 1.707 120.426 118.700 0.031 0.000 2.434 36 N HA 0.280 5.020 4.740 -0.000 0.000 0.266 36 N C 0.362 175.887 175.510 0.025 0.000 1.223 36 N CA -0.163 52.922 53.050 0.058 0.000 0.972 36 N CB 0.771 39.379 38.487 0.201 0.000 1.207 36 N HN 0.670 nan 8.380 nan 0.000 0.525 37 D N 0.116 120.529 120.400 0.021 0.000 2.144 37 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 37 D C 1.635 177.957 176.300 0.038 0.000 0.984 37 D CA 1.708 55.716 54.000 0.013 0.000 0.834 37 D CB -0.521 40.286 40.800 0.012 0.000 0.955 37 D HN 0.727 nan 8.370 nan 0.000 0.465 38 A N 0.447 123.308 122.820 0.069 0.000 1.933 38 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 38 A C 2.367 180.018 177.584 0.112 0.000 1.175 38 A CA 1.946 54.034 52.037 0.086 0.000 0.628 38 A CB -0.794 18.270 19.000 0.107 0.000 0.814 38 A HN 0.199 nan 8.150 nan 0.000 0.444 39 T N -0.586 114.051 114.554 0.138 0.000 2.737 39 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 39 T C 1.945 176.685 174.700 0.066 0.000 1.038 39 T CA 1.584 63.780 62.100 0.161 0.000 1.144 39 T CB -0.733 68.257 68.868 0.203 0.000 0.866 39 T HN 0.605 nan 8.240 nan 0.000 0.434 40 C N 1.437 120.742 119.300 0.009 0.000 2.398 40 C HA -0.016 4.444 4.460 -0.000 0.000 0.276 40 C C 1.913 176.914 174.990 0.018 0.000 1.222 40 C CA 0.192 59.204 59.018 -0.010 0.000 1.746 40 C CB -1.025 26.697 27.740 -0.030 0.000 2.039 40 C HN 0.493 nan 8.230 nan 0.000 0.470 44 E N 0.232 120.442 120.200 0.016 0.000 2.883 44 E HA -0.199 4.151 4.350 -0.000 0.000 0.271 44 E C -1.035 175.419 176.600 -0.243 0.000 1.049 44 E CA 0.810 57.141 56.400 -0.114 0.000 0.817 44 E CB -1.965 27.639 29.700 -0.159 0.000 1.407 44 E HN 0.750 nan 8.360 nan 0.000 0.434 45 Y N 0.627 120.885 120.300 -0.070 0.000 2.419 45 Y HA 0.322 4.872 4.550 -0.000 0.000 0.328 45 Y C 1.181 177.012 175.900 -0.115 0.000 1.162 45 Y CA -0.285 57.752 58.100 -0.104 0.000 1.174 45 Y CB 1.320 39.683 38.460 -0.162 0.000 1.228 45 Y HN 0.030 nan 8.280 nan 0.000 0.473 46 S N 1.651 117.387 115.700 0.060 0.000 2.624 46 S HA 0.207 4.677 4.470 -0.000 0.000 0.263 46 S C 1.313 175.880 174.600 -0.055 0.000 1.287 46 S CA -0.637 57.558 58.200 -0.008 0.000 0.990 46 S CB 1.132 64.325 63.200 -0.011 0.000 0.950 46 S HN 0.874 nan 8.310 nan 0.000 0.561 47 R N 0.594 121.047 120.500 -0.079 0.000 2.083 47 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 47 R C 1.710 177.941 176.300 -0.116 0.000 1.137 47 R CA 2.009 58.034 56.100 -0.125 0.000 0.951 47 R CB -0.554 29.676 30.300 -0.116 0.000 0.851 47 R HN 0.790 nan 8.270 nan 0.000 0.434 48 E N 0.539 120.694 120.200 -0.075 0.000 2.118 48 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 48 E C 2.095 178.655 176.600 -0.067 0.000 0.992 48 E CA 1.545 57.908 56.400 -0.062 0.000 0.804 48 E CB -0.087 29.590 29.700 -0.039 0.000 0.741 48 E HN 0.492 nan 8.360 nan 0.000 0.458 49 Q N -0.041 119.723 119.800 -0.060 0.000 2.016 49 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 49 Q C 2.343 178.240 176.000 -0.172 0.000 0.978 49 Q CA 1.111 56.872 55.803 -0.069 0.000 0.833 49 Q CB -0.246 28.507 28.738 0.025 0.000 0.895 49 Q HN 0.269 nan 8.270 nan 0.000 0.427 50 L N 0.574 121.639 121.223 -0.264 0.000 2.081 50 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 50 L C 2.098 178.817 176.870 -0.251 0.000 1.080 50 L CA 0.963 55.516 54.840 -0.479 0.000 0.754 50 L CB -0.370 41.265 42.059 -0.707 0.000 0.893 50 L HN 0.280 nan 8.230 nan 0.000 0.433 51 L N -0.602 120.532 121.223 -0.148 0.000 2.610 51 L HA -0.001 4.339 4.340 -0.000 0.000 0.232 51 L C 1.268 178.124 176.870 -0.024 0.000 1.149 51 L CA -0.134 54.679 54.840 -0.045 0.000 0.872 51 L CB -0.541 41.484 42.059 -0.056 0.000 0.992 51 L HN 0.358 nan 8.230 nan 0.000 0.447 55 L N 2.898 123.813 121.223 -0.514 0.000 2.127 55 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 55 L C 2.384 178.996 176.870 -0.430 0.000 1.089 55 L CA 2.103 56.655 54.840 -0.480 0.000 0.757 55 L CB -0.461 41.395 42.059 -0.337 0.000 0.899 55 L HN 0.690 nan 8.230 nan 0.000 0.434 56 Q N -2.093 117.262 119.800 -0.741 0.000 2.369 56 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 56 Q C 1.017 176.815 176.000 -0.338 0.000 0.963 56 Q CA 1.215 56.565 55.803 -0.756 0.000 0.894 56 Q CB -0.504 27.493 28.738 -1.235 0.000 0.965 56 Q HN 0.495 nan 8.270 nan 0.000 0.475 57 D N 0.687 120.923 120.400 -0.274 0.000 2.310 57 D HA -0.012 4.628 4.640 -0.000 0.000 0.212 57 D C 1.577 177.781 176.300 -0.159 0.000 0.965 57 D CA 0.750 54.637 54.000 -0.188 0.000 0.879 57 D CB 0.353 41.032 40.800 -0.203 0.000 0.921 57 D HN 0.356 nan 8.370 nan 0.000 0.510 58 I N -0.265 120.191 120.570 -0.190 0.000 3.673 58 I HA -0.015 4.155 4.170 -0.000 0.000 0.281 58 I C 0.540 176.512 176.117 -0.242 0.000 1.182 58 I CA 0.007 61.168 61.300 -0.232 0.000 1.391 58 I CB -0.058 37.715 38.000 -0.378 0.000 1.383 58 I HN -0.199 nan 8.210 nan 0.000 0.456 59 D N 2.778 123.063 120.400 -0.190 0.000 2.383 59 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 59 D C 1.272 177.677 176.300 0.176 0.000 1.263 59 D CA 0.125 54.175 54.000 0.083 0.000 0.936 59 D CB 1.174 42.176 40.800 0.338 0.000 1.053 59 D HN -0.146 nan 8.370 nan 0.000 0.507 60 V N 3.361 123.359 119.914 0.141 0.000 2.453 60 V HA -0.203 3.916 4.120 -0.000 0.000 0.252 60 V C 1.127 177.314 176.094 0.155 0.000 1.068 60 V CA 1.627 63.998 62.300 0.118 0.000 1.070 60 V CB -0.197 31.676 31.823 0.084 0.000 0.664 60 V HN 0.541 nan 8.190 nan 0.000 0.461 61 D N -1.574 118.958 120.400 0.221 0.000 2.463 61 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 61 D C 1.311 177.706 176.300 0.158 0.000 1.174 61 D CA -0.233 53.853 54.000 0.142 0.000 0.829 61 D CB 0.143 41.012 40.800 0.116 0.000 0.993 61 D HN 0.367 nan 8.370 nan 0.000 0.497 62 F N 2.659 122.736 119.950 0.212 0.000 2.087 62 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 62 F C 2.145 178.138 175.800 0.321 0.000 1.100 62 F CA 1.882 60.113 58.000 0.386 0.000 1.226 62 F CB 0.085 39.170 39.000 0.142 0.000 0.983 62 F HN 0.075 nan 8.300 nan 0.000 0.479 63 A N -0.293 122.684 122.820 0.263 0.000 2.209 63 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 63 A C 1.987 179.531 177.584 -0.067 0.000 1.158 63 A CA 0.970 53.086 52.037 0.131 0.000 0.742 63 A CB -0.984 18.104 19.000 0.146 0.000 0.790 63 A HN 0.509 nan 8.150 nan 0.000 0.472 64 L N -0.908 120.166 121.223 -0.248 0.000 2.558 64 L HA 0.096 4.436 4.340 -0.000 0.000 0.225 64 L C 0.189 176.778 176.870 -0.468 0.000 1.128 64 L CA -0.011 54.620 54.840 -0.349 0.000 0.868 64 L CB -0.367 41.467 42.059 -0.374 0.000 1.006 64 L HN 0.448 nan 8.230 nan 0.000 0.454 65 H N -1.148 117.747 119.070 -0.292 0.000 2.499 65 H HA 0.204 4.760 4.556 0.000 0.000 0.340 65 H C -0.515 174.388 175.328 -0.709 0.000 1.148 65 H CA -0.901 54.758 56.048 -0.649 0.000 1.215 65 H CB 1.613 30.697 29.762 -1.131 0.000 1.529 65 H HN -0.183 nan 8.280 nan 0.000 0.510 66 D N 2.495 122.580 120.400 -0.526 0.000 2.468 66 D HA -0.013 4.627 4.640 -0.000 0.000 0.218 66 D C -0.133 175.889 176.300 -0.464 0.000 1.155 66 D CA -0.361 53.413 54.000 -0.375 0.000 0.924 66 D CB -0.017 40.629 40.800 -0.256 0.000 1.029 66 D HN 0.584 nan 8.370 nan 0.000 0.515 67 W N 1.879 123.021 121.300 -0.264 0.000 2.519 67 W HA -0.033 4.626 4.660 -0.000 0.000 0.266 67 W C 1.980 178.500 176.519 0.002 0.000 1.253 67 W CA -0.193 57.008 57.345 -0.239 0.000 1.274 67 W CB 0.333 29.539 29.460 -0.423 0.000 1.114 67 W HN 0.349 nan 8.180 nan 0.000 0.596 68 E N 0.521 120.816 120.200 0.158 0.000 2.150 68 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 68 E C 1.835 178.421 176.600 -0.023 0.000 0.985 68 E CA 1.168 57.625 56.400 0.095 0.000 0.814 68 E CB -0.168 29.565 29.700 0.055 0.000 0.752 68 E HN 0.399 nan 8.360 nan 0.000 0.466 69 E N 0.195 120.326 120.200 -0.116 0.000 2.102 69 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 69 E C 2.412 178.850 176.600 -0.271 0.000 0.971 69 E CA 0.077 56.363 56.400 -0.190 0.000 0.821 69 E CB -0.153 29.412 29.700 -0.225 0.000 0.777 69 E HN 0.265 nan 8.360 nan 0.000 0.460 70 I N 1.503 121.861 120.570 -0.353 0.000 2.151 70 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 70 I C 2.812 178.777 176.117 -0.254 0.000 1.080 70 I CA 1.201 62.263 61.300 -0.397 0.000 1.339 70 I CB -0.297 37.414 38.000 -0.482 0.000 1.039 70 I HN 0.038 nan 8.210 nan 0.000 0.409 71 R N 0.825 121.238 120.500 -0.146 0.000 2.139 71 R HA -0.223 4.117 4.340 -0.000 0.000 0.243 71 R C 1.796 177.695 176.300 -0.668 0.000 1.145 71 R CA 1.450 57.288 56.100 -0.437 0.000 0.976 71 R CB -0.055 30.258 30.300 0.021 0.000 0.866 71 R HN 0.395 nan 8.270 nan 0.000 0.449 72 Q N 0.575 120.158 119.800 -0.362 0.000 2.403 72 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 72 Q C -0.049 175.820 176.000 -0.218 0.000 0.932 72 Q CA 0.567 56.215 55.803 -0.260 0.000 0.945 72 Q CB 0.462 29.106 28.738 -0.157 0.000 1.045 72 Q HN 0.327 nan 8.270 nan 0.000 0.511 73 K N 0.605 120.858 120.400 -0.246 0.000 2.090 73 K HA 0.177 4.497 4.320 -0.000 0.000 0.250 73 K C 0.927 177.581 176.600 0.091 0.000 1.004 73 K CA -0.514 55.743 56.287 -0.050 0.000 0.919 73 K CB 0.670 33.184 32.500 0.025 0.000 1.045 73 K HN -0.122 nan 8.250 nan 0.000 0.471 74 N N 0.764 119.548 118.700 0.141 0.000 2.148 74 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 74 N C 0.135 175.818 175.510 0.290 0.000 1.031 74 N CA 1.123 54.286 53.050 0.188 0.000 0.848 74 N CB -0.109 38.442 38.487 0.108 0.000 1.005 74 N HN 0.562 nan 8.380 nan 0.000 0.427 75 N N -1.058 117.798 118.700 0.259 0.000 2.321 75 N HA 0.178 4.918 4.740 -0.000 0.000 0.290 75 N C -1.983 173.744 175.510 0.362 0.000 1.212 75 N CA -0.227 52.977 53.050 0.257 0.000 0.767 75 N CB 2.150 40.727 38.487 0.151 0.000 1.494 75 N HN -0.062 nan 8.380 nan 0.000 0.479 76 Y N 0.439 120.840 120.300 0.167 0.000 2.436 76 Y HA 0.310 4.860 4.550 -0.000 0.000 0.327 76 Y C -1.474 174.542 175.900 0.193 0.000 1.138 76 Y CA -0.289 57.907 58.100 0.160 0.000 1.042 76 Y CB 1.617 40.180 38.460 0.172 0.000 1.302 76 Y HN 0.390 nan 8.280 nan 0.000 0.439 77 T N 7.584 121.948 114.554 -0.317 0.000 2.812 77 T HA 0.741 5.091 4.350 -0.000 0.000 0.282 77 T C -1.462 173.033 174.700 -0.342 0.000 0.990 77 T CA -0.362 61.607 62.100 -0.219 0.000 0.960 77 T CB 0.598 69.392 68.868 -0.124 0.000 0.948 77 T HN 0.464 nan 8.240 nan 0.000 0.438 78 F N -0.199 119.476 119.950 -0.458 0.000 2.713 78 F HA 0.720 5.247 4.527 0.000 0.000 0.311 78 F C -1.381 174.304 175.800 -0.192 0.000 1.141 78 F CA -1.615 56.162 58.000 -0.372 0.000 0.939 78 F CB 1.128 39.848 39.000 -0.466 0.000 1.325 78 F HN 0.200 nan 8.300 nan 0.000 0.453 79 K N 1.166 121.455 120.400 -0.185 0.000 2.156 79 K HA 0.668 4.988 4.320 -0.000 0.000 0.271 79 K C -0.542 175.984 176.600 -0.124 0.000 0.995 79 K CA -0.616 55.541 56.287 -0.216 0.000 0.890 79 K CB 1.854 34.314 32.500 -0.068 0.000 1.073 79 K HN 0.875 nan 8.250 nan 0.000 0.454 80 T N 1.023 115.475 114.554 -0.170 0.000 2.681 80 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 80 T C -1.405 173.313 174.700 0.031 0.000 1.157 80 T CA -0.887 61.259 62.100 0.077 0.000 1.025 80 T CB 1.095 70.109 68.868 0.244 0.000 1.441 80 T HN 0.507 nan 8.240 nan 0.000 0.504 81 R N 1.104 121.685 120.500 0.136 0.000 2.445 81 R HA 0.525 4.865 4.340 -0.000 0.000 0.308 81 R C -1.305 175.090 176.300 0.160 0.000 0.961 81 R CA -0.686 55.444 56.100 0.050 0.000 0.862 81 R CB 1.002 31.332 30.300 0.050 0.000 1.144 81 R HN 0.446 nan 8.270 nan 0.000 0.447 82 Y N 1.419 121.463 120.300 -0.426 0.000 2.419 82 Y HA 0.372 4.922 4.550 -0.000 0.000 0.328 82 Y C 0.395 175.964 175.900 -0.552 0.000 1.162 82 Y CA -1.246 56.560 58.100 -0.490 0.000 1.174 82 Y CB 1.306 39.376 38.460 -0.651 0.000 1.228 82 Y HN 0.315 nan 8.280 nan 0.000 0.473 83 R N 2.109 122.552 120.500 -0.095 0.000 2.337 83 R HA 0.464 4.804 4.340 -0.000 0.000 0.319 83 R C -0.403 175.991 176.300 0.157 0.000 0.954 83 R CA -0.349 55.763 56.100 0.021 0.000 0.840 83 R CB 0.784 31.111 30.300 0.046 0.000 1.164 83 R HN 0.862 nan 8.270 nan 0.000 0.472 84 S N 2.218 118.080 115.700 0.269 0.000 2.617 84 S HA -0.041 4.429 4.470 -0.000 0.000 0.259 84 S C 1.068 175.664 174.600 -0.006 0.000 1.301 84 S CA -0.488 57.853 58.200 0.236 0.000 0.984 84 S CB 1.397 64.760 63.200 0.273 0.000 0.954 84 S HN 0.826 nan 8.310 nan 0.000 0.572 85 Q N 0.484 120.019 119.800 -0.442 0.000 2.226 85 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 85 Q C 1.829 177.675 176.000 -0.257 0.000 0.975 85 Q CA 1.595 56.962 55.803 -0.727 0.000 0.866 85 Q CB -0.380 27.601 28.738 -1.261 0.000 0.915 85 Q HN 0.935 nan 8.270 nan 0.000 0.440 86 S N -1.961 113.650 115.700 -0.149 0.000 2.603 86 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 86 S C 1.285 175.879 174.600 -0.010 0.000 0.967 86 S CA 0.484 58.644 58.200 -0.067 0.000 0.920 86 S CB 0.470 63.641 63.200 -0.049 0.000 0.773 86 S HN 0.635 nan 8.310 nan 0.000 0.529 87 G N 1.233 110.043 108.800 0.018 0.000 2.176 87 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 87 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 87 G C 0.095 175.045 174.900 0.083 0.000 0.986 87 G CA -0.017 45.112 45.100 0.049 0.000 0.643 87 G HN 0.733 nan 8.290 nan 0.000 0.522 88 R N 0.438 121.007 120.500 0.116 0.000 2.491 88 R HA 0.575 4.915 4.340 -0.000 0.000 0.283 88 R C 0.008 176.466 176.300 0.264 0.000 1.072 88 R CA -0.145 56.061 56.100 0.177 0.000 1.048 88 R CB 0.119 30.527 30.300 0.180 0.000 0.983 88 R HN 0.290 nan 8.270 nan 0.000 0.450 89 I N 6.049 126.751 120.570 0.221 0.000 2.433 89 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 89 I C -0.769 175.478 176.117 0.218 0.000 1.001 89 I CA -0.818 60.557 61.300 0.125 0.000 1.119 89 I CB 1.324 39.364 38.000 0.066 0.000 1.289 89 I HN 0.571 nan 8.210 nan 0.000 0.438 90 F N 4.596 124.607 119.950 0.100 0.000 2.668 90 F HA 0.639 5.166 4.527 0.000 0.000 0.309 90 F C -1.588 174.239 175.800 0.045 0.000 1.117 90 F CA -1.329 56.709 58.000 0.063 0.000 0.951 90 F CB 0.962 39.993 39.000 0.051 0.000 1.323 90 F HN 0.189 nan 8.300 nan 0.000 0.451 91 L N 3.566 124.906 121.223 0.194 0.000 2.326 91 L HA 0.776 5.116 4.340 -0.000 0.000 0.278 91 L C -0.410 176.490 176.870 0.050 0.000 1.092 91 L CA -0.432 54.440 54.840 0.054 0.000 0.810 91 L CB 1.291 43.381 42.059 0.052 0.000 1.153 91 L HN 0.798 nan 8.230 nan 0.000 0.439 92 V N 1.542 121.377 119.914 -0.131 0.000 3.141 92 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 92 V C -0.617 175.336 176.094 -0.235 0.000 1.157 92 V CA -0.765 61.418 62.300 -0.194 0.000 1.041 92 V CB 1.723 33.258 31.823 -0.479 0.000 1.071 92 V HN 0.903 nan 8.190 nan 0.000 0.441 96 L N 2.474 123.739 121.223 0.070 0.000 2.317 96 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 96 L C 0.267 177.050 176.870 -0.145 0.000 1.024 96 L CA -0.087 54.695 54.840 -0.097 0.000 0.810 96 L CB 1.754 43.715 42.059 -0.164 0.000 1.240 96 L HN 0.560 nan 8.230 nan 0.000 0.427 97 T N 2.762 117.192 114.554 -0.207 0.000 2.779 97 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 97 T C -0.555 173.956 174.700 -0.314 0.000 0.987 97 T CA -0.270 61.747 62.100 -0.137 0.000 0.966 97 T CB 0.383 69.253 68.868 0.003 0.000 0.933 97 T HN 0.037 nan 8.240 nan 0.000 0.442 98 F N 3.081 123.027 119.950 -0.007 0.000 2.394 98 F HA 0.660 5.187 4.527 0.000 0.000 0.340 98 F C 0.040 175.719 175.800 -0.201 0.000 1.105 98 F CA -0.816 57.130 58.000 -0.089 0.000 1.124 98 F CB 0.808 39.797 39.000 -0.019 0.000 1.145 98 F HN 0.266 nan 8.300 nan 0.000 0.505 99 L N 1.735 122.811 121.223 -0.245 0.000 2.359 99 L HA 0.570 4.909 4.340 -0.000 0.000 0.256 99 L C -0.974 175.659 176.870 -0.395 0.000 1.026 99 L CA -0.751 53.844 54.840 -0.409 0.000 0.828 99 L CB 2.422 44.006 42.059 -0.792 0.000 1.406 99 L HN 0.554 nan 8.230 nan 0.000 0.413 100 E N 0.458 120.542 120.200 -0.193 0.000 2.278 100 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 100 E C -1.870 174.778 176.600 0.080 0.000 0.890 100 E CA -0.638 55.748 56.400 -0.023 0.000 0.770 100 E CB 1.636 31.336 29.700 0.001 0.000 1.212 100 E HN 0.636 nan 8.360 nan 0.000 0.415 101 D N 2.239 122.775 120.400 0.228 0.000 2.588 101 D HA 0.065 4.705 4.640 -0.000 0.000 0.268 101 D C 0.500 176.865 176.300 0.109 0.000 1.176 101 D CA -0.349 53.754 54.000 0.172 0.000 1.080 101 D CB 0.524 41.451 40.800 0.212 0.000 1.186 101 D HN 0.461 nan 8.370 nan 0.000 0.619 102 Q N -1.062 118.784 119.800 0.078 0.000 2.466 102 Q HA -0.008 4.332 4.340 -0.000 0.000 0.210 102 Q C 0.230 176.256 176.000 0.044 0.000 0.961 102 Q CA 0.630 56.465 55.803 0.052 0.000 0.953 102 Q CB -0.001 28.763 28.738 0.043 0.000 1.011 102 Q HN 0.676 nan 8.270 nan 0.000 0.516 103 E N -1.221 119.010 120.200 0.051 0.000 2.753 103 E HA 0.229 4.579 4.350 -0.000 0.000 0.218 103 E C -0.075 176.545 176.600 0.034 0.000 0.956 103 E CA -0.268 56.149 56.400 0.029 0.000 1.244 103 E CB 0.792 30.498 29.700 0.009 0.000 1.114 103 E HN -0.096 nan 8.360 nan 0.000 0.530 104 R N 0.538 121.089 120.500 0.086 0.000 2.644 104 R HA 0.384 4.724 4.340 -0.000 0.000 0.257 104 R C -1.669 174.786 176.300 0.258 0.000 1.082 104 R CA -0.581 55.595 56.100 0.128 0.000 0.927 104 R CB 1.776 32.104 30.300 0.048 0.000 1.258 104 R HN -0.017 nan 8.270 nan 0.000 0.459 105 R N 3.292 123.908 120.500 0.194 0.000 2.338 105 R HA 0.547 4.887 4.340 -0.000 0.000 0.317 105 R C -0.889 175.561 176.300 0.249 0.000 0.968 105 R CA -0.397 55.797 56.100 0.156 0.000 0.849 105 R CB 0.878 31.197 30.300 0.032 0.000 1.128 105 R HN 0.422 nan 8.270 nan 0.000 0.448 106 F N -1.230 118.729 119.950 0.015 0.000 3.052 106 F HA 0.681 5.208 4.527 -0.000 0.000 0.323 106 F C -1.344 174.490 175.800 0.058 0.000 1.178 106 F CA -1.246 56.757 58.000 0.005 0.000 0.892 106 F CB 1.106 40.094 39.000 -0.019 0.000 1.416 106 F HN 0.396 nan 8.300 nan 0.000 0.488 107 S N -0.515 115.225 115.700 0.068 0.000 2.540 107 S HA 0.684 5.154 4.470 -0.000 0.000 0.275 107 S C -1.587 172.981 174.600 -0.053 0.000 1.123 107 S CA -0.781 57.305 58.200 -0.189 0.000 0.907 107 S CB 1.053 64.024 63.200 -0.381 0.000 1.081 107 S HN 0.966 nan 8.310 nan 0.000 0.476 108 C N 2.723 121.922 119.300 -0.169 0.000 2.347 108 C HA 0.770 5.230 4.460 -0.000 0.000 0.353 108 C C 0.045 174.802 174.990 -0.390 0.000 1.273 108 C CA -0.334 58.556 59.018 -0.213 0.000 1.861 108 C CB -0.119 27.543 27.740 -0.130 0.000 2.420 108 C HN 0.725 nan 8.230 nan 0.000 0.542 109 V N 3.953 123.472 119.914 -0.659 0.000 2.540 109 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 109 V C -0.758 174.763 176.094 -0.955 0.000 1.035 109 V CA -0.412 61.455 62.300 -0.722 0.000 0.873 109 V CB 1.481 32.727 31.823 -0.961 0.000 0.992 109 V HN 0.688 nan 8.190 nan 0.000 0.428 110 F N 3.026 122.821 119.950 -0.260 0.000 2.493 110 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 110 F C -0.124 175.612 175.800 -0.106 0.000 1.126 110 F CA -0.820 57.091 58.000 -0.148 0.000 0.937 110 F CB 2.126 41.078 39.000 -0.080 0.000 1.146 110 F HN 0.182 nan 8.300 nan 0.000 0.442 111 V N 3.747 123.731 119.914 0.117 0.000 2.735 111 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 111 V C -0.692 175.459 176.094 0.096 0.000 1.061 111 V CA -1.021 61.334 62.300 0.091 0.000 0.913 111 V CB 2.326 34.260 31.823 0.186 0.000 1.005 111 V HN 0.788 nan 8.190 nan 0.000 0.428 112 R N 1.885 122.405 120.500 0.032 0.000 2.628 112 R HA 0.658 4.998 4.340 -0.000 0.000 0.288 112 R C -0.703 175.606 176.300 0.014 0.000 0.980 112 R CA -0.756 55.365 56.100 0.035 0.000 0.891 112 R CB 2.242 32.556 30.300 0.023 0.000 1.188 112 R HN 0.656 nan 8.270 nan 0.000 0.450 113 E N 2.013 122.238 120.200 0.042 0.000 2.392 113 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 113 E C -0.791 175.826 176.600 0.030 0.000 1.024 113 E CA 0.021 56.458 56.400 0.062 0.000 0.903 113 E CB 0.881 30.591 29.700 0.016 0.000 0.963 113 E HN 0.309 nan 8.360 nan 0.000 0.432 114 K N 0.000 120.427 120.400 0.045 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 114 K CA 0.000 56.300 56.287 0.022 0.000 0.838 114 K CB 0.000 32.502 32.500 0.003 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543