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 1gvn_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVTYEKTFEI EIINELSASV YNRVLNYVLN HELNKNDSQL LEVNLLNQLK DATA SEQUENCE LAKRVNLFDY SLEELQAVHE YWRSMNRYSK QVLNKE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 V N -2.207 117.725 119.914 0.030 0.000 3.160 3 V HA 1.007 5.127 4.120 0.000 0.000 0.310 3 V C -0.178 175.967 176.094 0.086 0.000 1.181 3 V CA -0.135 62.203 62.300 0.063 0.000 1.047 3 V CB 1.469 33.333 31.823 0.068 0.000 1.068 3 V HN 1.177 nan 8.190 nan 0.000 0.441 4 T N -1.207 113.413 114.554 0.110 0.000 2.918 4 T HA 0.502 4.852 4.350 0.000 0.000 0.286 4 T C 0.408 175.217 174.700 0.181 0.000 1.026 4 T CA -0.073 62.105 62.100 0.130 0.000 1.031 4 T CB 1.520 70.451 68.868 0.105 0.000 1.046 4 T HN 0.963 nan 8.240 nan 0.000 0.479 5 Y N 1.264 121.609 120.300 0.075 0.000 2.200 5 Y HA -0.035 4.516 4.550 0.000 0.000 0.290 5 Y C 2.421 178.400 175.900 0.132 0.000 1.137 5 Y CA 2.100 60.258 58.100 0.097 0.000 1.163 5 Y CB -0.269 38.230 38.460 0.065 0.000 0.988 5 Y HN 0.958 nan 8.280 nan 0.000 0.518 6 E N 0.164 120.362 120.200 -0.003 0.000 2.085 6 E HA -0.256 4.094 4.350 0.000 0.000 0.194 6 E C 2.001 178.599 176.600 -0.003 0.000 0.994 6 E CA 1.810 58.162 56.400 -0.081 0.000 0.801 6 E CB -0.081 29.622 29.700 0.005 0.000 0.743 6 E HN 0.509 nan 8.360 nan 0.000 0.453 7 K N -0.402 120.029 120.400 0.052 0.000 2.076 7 K HA -0.062 4.258 4.320 0.000 0.000 0.204 7 K C 2.353 179.003 176.600 0.083 0.000 1.051 7 K CA 1.619 57.955 56.287 0.082 0.000 0.949 7 K CB -0.090 32.474 32.500 0.106 0.000 0.726 7 K HN 0.281 nan 8.250 nan 0.000 0.443 8 T N -0.721 113.891 114.554 0.095 0.000 2.915 8 T HA -0.134 4.216 4.350 0.000 0.000 0.269 8 T C 1.679 176.394 174.700 0.025 0.000 1.071 8 T CA 0.659 62.827 62.100 0.113 0.000 1.132 8 T CB -0.353 68.619 68.868 0.174 0.000 0.878 8 T HN 0.140 nan 8.240 nan 0.000 0.479 9 F N 2.227 122.044 119.950 -0.222 0.000 2.163 9 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 9 F C 2.400 178.104 175.800 -0.161 0.000 1.094 9 F CA 1.075 58.907 58.000 -0.279 0.000 1.290 9 F CB -0.144 38.519 39.000 -0.563 0.000 1.017 9 F HN -0.025 nan 8.300 nan 0.000 0.483 10 E N 0.750 120.999 120.200 0.081 0.000 2.077 10 E HA -0.199 4.151 4.350 0.000 0.000 0.193 10 E C 2.423 178.937 176.600 -0.142 0.000 0.989 10 E CA 1.562 57.971 56.400 0.015 0.000 0.800 10 E CB -0.495 29.262 29.700 0.094 0.000 0.746 10 E HN 0.513 nan 8.360 nan 0.000 0.452 11 I N 1.084 121.589 120.570 -0.108 0.000 2.315 11 I HA -0.214 3.956 4.170 0.000 0.000 0.248 11 I C 2.590 178.576 176.117 -0.218 0.000 1.117 11 I CA 0.913 62.119 61.300 -0.156 0.000 1.404 11 I CB -0.181 37.732 38.000 -0.144 0.000 1.071 11 I HN 0.044 nan 8.210 nan 0.000 0.419 12 E N 1.471 121.525 120.200 -0.242 0.000 2.051 12 E HA -0.206 4.144 4.350 0.000 0.000 0.192 12 E C 2.259 178.657 176.600 -0.338 0.000 0.991 12 E CA 1.445 57.681 56.400 -0.273 0.000 0.799 12 E CB 0.009 29.520 29.700 -0.315 0.000 0.748 12 E HN 0.331 nan 8.360 nan 0.000 0.449 13 I N 1.173 121.472 120.570 -0.453 0.000 2.226 13 I HA -0.259 3.911 4.170 0.000 0.000 0.245 13 I C 2.661 178.540 176.117 -0.397 0.000 1.100 13 I CA 0.873 61.914 61.300 -0.432 0.000 1.374 13 I CB -1.020 36.688 38.000 -0.487 0.000 1.057 13 I HN 0.133 nan 8.210 nan 0.000 0.413 14 I N 0.989 121.316 120.570 -0.405 0.000 2.163 14 I HA -0.339 3.831 4.170 0.000 0.000 0.243 14 I C 2.141 178.038 176.117 -0.366 0.000 1.085 14 I CA 1.652 62.752 61.300 -0.333 0.000 1.347 14 I CB -0.536 37.353 38.000 -0.185 0.000 1.044 14 I HN 0.334 nan 8.210 nan 0.000 0.408 15 N N 0.168 118.683 118.700 -0.308 0.000 2.166 15 N HA -0.197 4.543 4.740 0.000 0.000 0.186 15 N C 1.721 177.065 175.510 -0.275 0.000 1.019 15 N CA 1.095 53.969 53.050 -0.292 0.000 0.856 15 N CB 0.006 38.361 38.487 -0.220 0.000 0.993 15 N HN 0.421 nan 8.380 nan 0.000 0.426 16 E N 0.461 120.517 120.200 -0.239 0.000 2.046 16 E HA -0.130 4.220 4.350 0.000 0.000 0.190 16 E C 1.923 178.413 176.600 -0.183 0.000 0.982 16 E CA 0.544 56.834 56.400 -0.183 0.000 0.800 16 E CB -0.034 29.576 29.700 -0.150 0.000 0.756 16 E HN 0.199 nan 8.360 nan 0.000 0.449 17 L N 1.512 122.614 121.223 -0.202 0.000 2.017 17 L HA -0.174 4.166 4.340 0.000 0.000 0.208 17 L C 2.441 179.162 176.870 -0.247 0.000 1.073 17 L CA 2.197 56.953 54.840 -0.140 0.000 0.745 17 L CB -0.691 41.342 42.059 -0.043 0.000 0.894 17 L HN 0.073 nan 8.230 nan 0.000 0.432 18 S N -0.494 114.841 115.700 -0.609 0.000 2.382 18 S HA -0.155 4.315 4.470 0.000 0.000 0.228 18 S C 2.132 176.402 174.600 -0.551 0.000 1.027 18 S CA 0.928 58.420 58.200 -1.180 0.000 0.991 18 S CB -1.074 60.965 63.200 -1.934 0.000 0.823 18 S HN 0.525 nan 8.310 nan 0.000 0.469 19 A N 1.759 124.377 122.820 -0.337 0.000 1.877 19 A HA -0.051 4.269 4.320 0.000 0.000 0.216 19 A C 2.493 180.062 177.584 -0.025 0.000 1.186 19 A CA 2.057 54.011 52.037 -0.139 0.000 0.620 19 A CB -1.522 17.404 19.000 -0.122 0.000 0.822 19 A HN 0.623 nan 8.150 nan 0.000 0.443 20 S N -0.647 115.026 115.700 -0.046 0.000 2.359 20 S HA -0.144 4.326 4.470 0.000 0.000 0.224 20 S C 1.925 176.557 174.600 0.054 0.000 1.035 20 S CA 1.843 60.048 58.200 0.008 0.000 1.018 20 S CB -0.563 62.638 63.200 0.001 0.000 0.876 20 S HN 0.307 nan 8.310 nan 0.000 0.448 21 V N 0.582 120.546 119.914 0.083 0.000 2.307 21 V HA -0.104 4.016 4.120 0.000 0.000 0.245 21 V C 2.106 178.323 176.094 0.204 0.000 1.045 21 V CA 2.112 64.519 62.300 0.178 0.000 1.024 21 V CB -1.053 30.990 31.823 0.366 0.000 0.651 21 V HN 0.671 nan 8.190 nan 0.000 0.449 22 Y N 1.873 122.233 120.300 0.101 0.000 2.145 22 Y HA -0.242 4.307 4.550 -0.000 0.000 0.286 22 Y C 2.586 178.530 175.900 0.074 0.000 1.145 22 Y CA 2.046 60.216 58.100 0.116 0.000 1.148 22 Y CB -0.348 38.147 38.460 0.058 0.000 0.981 22 Y HN 0.278 nan 8.280 nan 0.000 0.507 23 N N 0.436 119.219 118.700 0.139 0.000 2.104 23 N HA -0.221 4.519 4.740 0.000 0.000 0.190 23 N C 2.031 177.538 175.510 -0.004 0.000 1.024 23 N CA 1.591 54.675 53.050 0.056 0.000 0.853 23 N CB -0.581 37.955 38.487 0.081 0.000 1.008 23 N HN 0.425 nan 8.380 nan 0.000 0.424 24 R N 0.916 121.426 120.500 0.017 0.000 2.091 24 R HA -0.082 4.258 4.340 0.000 0.000 0.238 24 R C 1.802 178.107 176.300 0.008 0.000 1.136 24 R CA 1.257 57.371 56.100 0.023 0.000 0.959 24 R CB -0.116 30.200 30.300 0.027 0.000 0.856 24 R HN 0.011 nan 8.270 nan 0.000 0.437 25 V N 1.182 121.065 119.914 -0.052 0.000 2.323 25 V HA -0.203 3.917 4.120 0.000 0.000 0.244 25 V C 2.275 178.316 176.094 -0.089 0.000 1.041 25 V CA 1.391 63.643 62.300 -0.080 0.000 1.025 25 V CB -0.537 31.220 31.823 -0.109 0.000 0.656 25 V HN 0.340 nan 8.190 nan 0.000 0.451 26 L N 0.921 122.001 121.223 -0.238 0.000 2.012 26 L HA -0.186 4.154 4.340 0.000 0.000 0.210 26 L C 2.189 179.041 176.870 -0.030 0.000 1.073 26 L CA 2.101 56.821 54.840 -0.199 0.000 0.748 26 L CB -1.028 40.855 42.059 -0.292 0.000 0.891 26 L HN 0.274 nan 8.230 nan 0.000 0.431 27 N N -1.280 117.421 118.700 0.003 0.000 2.061 27 N HA -0.289 4.451 4.740 0.000 0.000 0.193 27 N C 1.881 177.452 175.510 0.100 0.000 1.030 27 N CA 1.837 54.913 53.050 0.045 0.000 0.856 27 N CB -0.525 37.991 38.487 0.049 0.000 1.023 27 N HN 0.600 nan 8.380 nan 0.000 0.424 28 Y N 1.038 121.357 120.300 0.031 0.000 2.145 28 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 28 Y C 2.258 178.235 175.900 0.129 0.000 1.145 28 Y CA 1.205 59.376 58.100 0.118 0.000 1.148 28 Y CB -0.473 37.975 38.460 -0.020 0.000 0.981 28 Y HN -0.155 nan 8.280 nan 0.000 0.507 29 V N 0.517 120.586 119.914 0.259 0.000 2.287 29 V HA -0.346 3.774 4.120 0.000 0.000 0.248 29 V C 2.439 178.585 176.094 0.086 0.000 1.053 29 V CA 2.156 64.554 62.300 0.163 0.000 1.027 29 V CB -0.776 31.099 31.823 0.086 0.000 0.646 29 V HN 0.445 nan 8.190 nan 0.000 0.447 30 L N 0.069 121.323 121.223 0.052 0.000 2.109 30 L HA -0.091 4.249 4.340 0.000 0.000 0.207 30 L C 2.050 178.912 176.870 -0.015 0.000 1.086 30 L CA 1.249 56.101 54.840 0.019 0.000 0.760 30 L CB -0.632 41.435 42.059 0.012 0.000 0.910 30 L HN 0.379 nan 8.230 nan 0.000 0.437 31 N N -1.147 117.519 118.700 -0.056 0.000 2.521 31 N HA -0.075 4.665 4.740 0.000 0.000 0.188 31 N C 1.129 176.388 175.510 -0.418 0.000 1.146 31 N CA 0.717 53.647 53.050 -0.200 0.000 0.893 31 N CB 0.007 38.357 38.487 -0.229 0.000 0.975 31 N HN 0.429 nan 8.380 nan 0.000 0.451 32 H N 0.066 119.001 119.070 -0.224 0.000 3.058 32 H HA 0.150 4.706 4.556 0.000 0.000 0.266 32 H C -0.143 175.120 175.328 -0.108 0.000 1.135 32 H CA -0.046 55.866 56.048 -0.226 0.000 1.174 32 H CB 0.938 30.467 29.762 -0.388 0.000 1.581 32 H HN 0.032 nan 8.280 nan 0.000 0.553 33 E N 0.919 121.125 120.200 0.011 0.000 2.403 33 E HA -0.205 4.145 4.350 0.000 0.000 0.241 33 E C -0.118 176.504 176.600 0.036 0.000 1.201 33 E CA 0.306 56.715 56.400 0.014 0.000 0.721 33 E CB -1.886 27.811 29.700 -0.005 0.000 1.245 33 E HN 0.541 nan 8.360 nan 0.000 0.392 34 L N 0.678 121.936 121.223 0.058 0.000 2.397 34 L HA 0.163 4.503 4.340 0.000 0.000 0.271 34 L C 1.278 178.174 176.870 0.043 0.000 1.148 34 L CA -0.299 54.576 54.840 0.058 0.000 0.825 34 L CB 0.310 42.416 42.059 0.078 0.000 1.117 34 L HN -0.035 nan 8.230 nan 0.000 0.456 35 N N 2.548 121.271 118.700 0.037 0.000 2.416 35 N HA -0.030 4.710 4.740 0.000 0.000 0.271 35 N C 0.673 176.204 175.510 0.035 0.000 1.245 35 N CA 0.295 53.364 53.050 0.032 0.000 0.940 35 N CB 0.735 39.238 38.487 0.027 0.000 1.175 35 N HN 0.517 nan 8.380 nan 0.000 0.483 36 K N 2.154 122.576 120.400 0.036 0.000 2.442 36 K HA -0.043 4.277 4.320 0.000 0.000 0.198 36 K C 0.299 176.922 176.600 0.039 0.000 1.044 36 K CA 0.773 57.084 56.287 0.041 0.000 0.948 36 K CB 0.220 32.746 32.500 0.044 0.000 0.762 36 K HN 0.495 nan 8.250 nan 0.000 0.472 37 N N 1.206 119.926 118.700 0.033 0.000 2.276 37 N HA -0.043 4.697 4.740 0.000 0.000 0.212 37 N C -0.577 174.949 175.510 0.028 0.000 1.127 37 N CA 0.383 53.451 53.050 0.030 0.000 0.834 37 N CB 0.509 39.011 38.487 0.026 0.000 1.014 37 N HN 0.088 nan 8.380 nan 0.000 0.491 38 D N 0.480 120.897 120.400 0.029 0.000 2.458 38 D HA 0.107 4.747 4.640 0.000 0.000 0.258 38 D C 0.742 177.058 176.300 0.027 0.000 1.134 38 D CA -0.400 53.615 54.000 0.026 0.000 0.915 38 D CB 0.433 41.247 40.800 0.025 0.000 1.028 38 D HN 0.000 nan 8.370 nan 0.000 0.508 39 S N 2.181 117.897 115.700 0.026 0.000 2.595 39 S HA -0.210 4.260 4.470 0.000 0.000 0.235 39 S C 1.568 176.182 174.600 0.022 0.000 0.974 39 S CA 0.423 58.639 58.200 0.026 0.000 0.942 39 S CB 0.138 63.354 63.200 0.026 0.000 0.766 39 S HN 0.383 nan 8.310 nan 0.000 0.536 40 Q N 1.438 121.250 119.800 0.019 0.000 2.245 40 Q HA 0.207 4.547 4.340 0.000 0.000 0.201 40 Q C 0.412 176.421 176.000 0.015 0.000 0.955 40 Q CA 0.527 56.339 55.803 0.016 0.000 0.870 40 Q CB -0.495 28.252 28.738 0.014 0.000 0.945 40 Q HN 0.682 nan 8.270 nan 0.000 0.461 41 L N 1.885 123.118 121.223 0.018 0.000 2.410 41 L HA 0.019 4.359 4.340 0.000 0.000 0.273 41 L C 1.299 178.174 176.870 0.008 0.000 1.152 41 L CA -0.453 54.396 54.840 0.015 0.000 0.855 41 L CB 0.243 42.316 42.059 0.024 0.000 1.129 41 L HN 0.269 nan 8.230 nan 0.000 0.463 42 L N 3.354 124.575 121.223 -0.005 0.000 2.021 42 L HA -0.253 4.087 4.340 0.000 0.000 0.215 42 L C 2.184 179.036 176.870 -0.030 0.000 1.074 42 L CA 2.099 56.930 54.840 -0.015 0.000 0.760 42 L CB -0.256 41.779 42.059 -0.040 0.000 0.889 42 L HN 0.645 nan 8.230 nan 0.000 0.433 43 E N -1.178 118.984 120.200 -0.064 0.000 2.150 43 E HA -0.126 4.224 4.350 0.000 0.000 0.193 43 E C 2.148 178.737 176.600 -0.018 0.000 0.985 43 E CA 1.302 57.649 56.400 -0.088 0.000 0.814 43 E CB -0.322 29.303 29.700 -0.125 0.000 0.752 43 E HN 0.395 nan 8.360 nan 0.000 0.466 44 V N 1.715 121.637 119.914 0.012 0.000 2.379 44 V HA -0.209 3.911 4.120 0.000 0.000 0.245 44 V C 2.197 178.312 176.094 0.035 0.000 1.044 44 V CA 1.610 63.927 62.300 0.029 0.000 1.036 44 V CB -0.569 31.275 31.823 0.035 0.000 0.664 44 V HN 0.388 nan 8.190 nan 0.000 0.453 45 N N 0.621 119.340 118.700 0.032 0.000 2.120 45 N HA -0.180 4.560 4.740 0.000 0.000 0.188 45 N C 1.935 177.477 175.510 0.054 0.000 1.024 45 N CA 1.702 54.776 53.050 0.040 0.000 0.852 45 N CB -0.128 38.379 38.487 0.033 0.000 1.003 45 N HN 0.399 nan 8.380 nan 0.000 0.424 46 L N 1.243 122.499 121.223 0.055 0.000 2.046 46 L HA -0.071 4.269 4.340 0.000 0.000 0.208 46 L C 2.360 179.283 176.870 0.087 0.000 1.077 46 L CA 1.215 56.105 54.840 0.083 0.000 0.747 46 L CB -1.171 40.934 42.059 0.078 0.000 0.896 46 L HN 0.206 nan 8.230 nan 0.000 0.432 47 L N 0.048 121.303 121.223 0.053 0.000 2.042 47 L HA -0.259 4.081 4.340 0.000 0.000 0.210 47 L C 2.129 179.084 176.870 0.142 0.000 1.076 47 L CA 2.181 57.054 54.840 0.056 0.000 0.749 47 L CB -1.028 41.031 42.059 0.000 0.000 0.893 47 L HN 0.473 nan 8.230 nan 0.000 0.432 48 N N -1.481 117.285 118.700 0.111 0.000 2.244 48 N HA -0.195 4.545 4.740 0.000 0.000 0.183 48 N C 1.733 177.318 175.510 0.124 0.000 1.016 48 N CA 1.110 54.230 53.050 0.117 0.000 0.866 48 N CB -0.095 38.439 38.487 0.078 0.000 0.980 48 N HN 0.551 nan 8.380 nan 0.000 0.430 49 Q N 0.607 120.477 119.800 0.115 0.000 2.079 49 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 49 Q C 2.069 178.165 176.000 0.159 0.000 0.974 49 Q CA 0.882 56.749 55.803 0.107 0.000 0.840 49 Q CB -0.033 28.759 28.738 0.090 0.000 0.898 49 Q HN 0.442 nan 8.270 nan 0.000 0.430 50 L N 0.505 121.875 121.223 0.245 0.000 2.141 50 L HA -0.182 4.158 4.340 0.000 0.000 0.209 50 L C 2.261 179.383 176.870 0.421 0.000 1.094 50 L CA 1.119 56.203 54.840 0.407 0.000 0.763 50 L CB -0.354 42.046 42.059 0.568 0.000 0.908 50 L HN 0.150 nan 8.230 nan 0.000 0.437 51 K N -0.032 120.579 120.400 0.351 0.000 2.057 51 K HA -0.203 4.117 4.320 0.000 0.000 0.207 51 K C 2.036 178.717 176.600 0.135 0.000 1.049 51 K CA 1.166 57.596 56.287 0.239 0.000 0.931 51 K CB -0.250 32.384 32.500 0.222 0.000 0.714 51 K HN 0.070 nan 8.250 nan 0.000 0.440 52 L N 1.078 122.370 121.223 0.114 0.000 2.046 52 L HA -0.103 4.237 4.340 0.000 0.000 0.208 52 L C 2.139 179.029 176.870 0.032 0.000 1.077 52 L CA 1.787 56.660 54.840 0.055 0.000 0.747 52 L CB -0.708 41.370 42.059 0.032 0.000 0.896 52 L HN 0.113 nan 8.230 nan 0.000 0.432 53 A N -0.742 122.097 122.820 0.033 0.000 1.933 53 A HA -0.213 4.107 4.320 0.000 0.000 0.218 53 A C 2.341 180.019 177.584 0.157 0.000 1.175 53 A CA 1.848 53.853 52.037 -0.053 0.000 0.628 53 A CB -0.480 18.352 19.000 -0.280 0.000 0.814 53 A HN 0.507 nan 8.150 nan 0.000 0.444 54 K N -0.733 119.820 120.400 0.255 0.000 2.217 54 K HA -0.006 4.314 4.320 0.000 0.000 0.202 54 K C 1.964 178.589 176.600 0.042 0.000 1.051 54 K CA 0.734 57.124 56.287 0.172 0.000 0.952 54 K CB -0.088 32.433 32.500 0.034 0.000 0.736 54 K HN 0.353 nan 8.250 nan 0.000 0.453 55 R N 1.120 121.638 120.500 0.030 0.000 2.341 55 R HA -0.054 4.286 4.340 0.000 0.000 0.213 55 R C 0.979 177.271 176.300 -0.012 0.000 1.082 55 R CA 0.373 56.472 56.100 -0.001 0.000 1.017 55 R CB -0.462 29.842 30.300 0.006 0.000 0.860 55 R HN 0.094 nan 8.270 nan 0.000 0.473 56 V N -0.374 119.542 119.914 0.003 0.000 3.319 56 V HA 0.117 4.237 4.120 0.000 0.000 0.303 56 V C 0.006 176.028 176.094 -0.121 0.000 1.094 56 V CA -0.973 61.306 62.300 -0.036 0.000 1.106 56 V CB 1.030 32.889 31.823 0.059 0.000 1.099 56 V HN 0.055 nan 8.190 nan 0.000 0.476 57 N N 1.564 120.121 118.700 -0.238 0.000 2.546 57 N HA 0.376 5.116 4.740 0.000 0.000 0.238 57 N C 0.356 175.582 175.510 -0.473 0.000 0.984 57 N CA -0.429 52.464 53.050 -0.262 0.000 0.935 57 N CB 0.620 39.015 38.487 -0.154 0.000 1.122 57 N HN 0.775 nan 8.380 nan 0.000 0.510 58 L N 1.894 122.849 121.223 -0.446 0.000 2.353 58 L HA -0.046 4.294 4.340 0.000 0.000 0.220 58 L C 0.788 177.441 176.870 -0.361 0.000 1.133 58 L CA 0.765 55.370 54.840 -0.391 0.000 0.798 58 L CB -0.422 41.434 42.059 -0.339 0.000 0.922 58 L HN 0.486 nan 8.230 nan 0.000 0.445 59 F N -0.430 119.444 119.950 -0.126 0.000 2.748 59 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 59 F C 1.538 177.283 175.800 -0.092 0.000 1.154 59 F CA 0.534 58.490 58.000 -0.074 0.000 1.446 59 F CB -0.393 38.572 39.000 -0.059 0.000 1.112 59 F HN 0.066 nan 8.300 nan 0.000 0.584 60 D N -1.270 119.077 120.400 -0.087 0.000 2.643 60 D HA 0.047 4.688 4.640 0.000 0.000 0.244 60 D C -0.887 175.358 176.300 -0.091 0.000 1.257 60 D CA 0.148 54.086 54.000 -0.103 0.000 0.831 60 D CB -0.190 40.514 40.800 -0.160 0.000 1.043 60 D HN -0.075 nan 8.370 nan 0.000 0.488 61 Y N 0.004 120.328 120.300 0.040 0.000 2.485 61 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 61 Y C 0.815 176.736 175.900 0.036 0.000 0.998 61 Y CA -1.963 56.151 58.100 0.024 0.000 1.059 61 Y CB 1.488 39.951 38.460 0.005 0.000 1.234 61 Y HN -0.098 nan 8.280 nan 0.000 0.461 62 S N 1.444 117.270 115.700 0.210 0.000 2.634 62 S HA 0.168 4.638 4.470 0.000 0.000 0.261 62 S C 1.075 175.735 174.600 0.101 0.000 1.271 62 S CA -0.589 57.683 58.200 0.120 0.000 0.985 62 S CB 0.646 63.893 63.200 0.078 0.000 0.968 62 S HN 0.694 nan 8.310 nan 0.000 0.568 63 L N 0.679 121.949 121.223 0.078 0.000 2.012 63 L HA -0.078 4.262 4.340 0.000 0.000 0.210 63 L C 2.619 179.519 176.870 0.050 0.000 1.073 63 L CA 2.245 57.126 54.840 0.068 0.000 0.748 63 L CB -1.213 40.881 42.059 0.057 0.000 0.891 63 L HN 0.955 nan 8.230 nan 0.000 0.431 64 E N 0.189 120.408 120.200 0.031 0.000 2.058 64 E HA -0.269 4.081 4.350 0.000 0.000 0.194 64 E C 1.997 178.587 176.600 -0.018 0.000 0.997 64 E CA 1.923 58.329 56.400 0.009 0.000 0.801 64 E CB -0.126 29.575 29.700 0.002 0.000 0.746 64 E HN 0.723 nan 8.360 nan 0.000 0.450 65 E N 0.318 120.491 120.200 -0.045 0.000 2.110 65 E HA -0.145 4.206 4.350 0.000 0.000 0.193 65 E C 2.424 178.933 176.600 -0.152 0.000 0.988 65 E CA 0.884 57.186 56.400 -0.164 0.000 0.804 65 E CB -0.098 29.441 29.700 -0.268 0.000 0.745 65 E HN 0.284 nan 8.360 nan 0.000 0.458 66 L N 0.784 121.998 121.223 -0.015 0.000 2.056 66 L HA -0.227 4.113 4.340 0.000 0.000 0.207 66 L C 2.504 179.432 176.870 0.097 0.000 1.078 66 L CA 1.255 56.131 54.840 0.060 0.000 0.749 66 L CB -0.365 41.757 42.059 0.105 0.000 0.901 66 L HN 0.159 nan 8.230 nan 0.000 0.433 67 Q N -0.341 119.510 119.800 0.085 0.000 2.170 67 Q HA -0.168 4.172 4.340 0.000 0.000 0.203 67 Q C 2.403 178.455 176.000 0.085 0.000 0.976 67 Q CA 1.451 57.320 55.803 0.110 0.000 0.858 67 Q CB -0.221 28.555 28.738 0.063 0.000 0.907 67 Q HN 0.554 nan 8.270 nan 0.000 0.433 68 A N 0.394 123.228 122.820 0.024 0.000 1.873 68 A HA -0.121 4.199 4.320 0.000 0.000 0.215 68 A C 2.334 179.947 177.584 0.048 0.000 1.186 68 A CA 1.198 53.236 52.037 0.000 0.000 0.616 68 A CB -0.675 18.284 19.000 -0.069 0.000 0.823 68 A HN 0.202 nan 8.150 nan 0.000 0.442 69 V N -0.298 119.638 119.914 0.037 0.000 2.392 69 V HA -0.320 3.800 4.120 0.000 0.000 0.249 69 V C 2.409 178.719 176.094 0.361 0.000 1.059 69 V CA 2.360 64.735 62.300 0.126 0.000 1.051 69 V CB -1.102 30.793 31.823 0.119 0.000 0.658 69 V HN 0.833 nan 8.190 nan 0.000 0.455 70 H N -0.285 118.903 119.070 0.196 0.000 2.353 70 H HA -0.231 4.325 4.556 -0.000 0.000 0.300 70 H C 2.419 177.861 175.328 0.190 0.000 1.090 70 H CA 1.633 57.812 56.048 0.218 0.000 1.327 70 H CB 0.341 30.180 29.762 0.128 0.000 1.383 70 H HN 0.430 nan 8.280 nan 0.000 0.508 71 E N 0.264 120.576 120.200 0.187 0.000 2.150 71 E HA -0.204 4.146 4.350 0.000 0.000 0.193 71 E C 2.009 178.647 176.600 0.064 0.000 0.985 71 E CA 1.218 57.652 56.400 0.057 0.000 0.814 71 E CB -0.631 29.070 29.700 0.001 0.000 0.752 71 E HN 0.628 nan 8.360 nan 0.000 0.466 72 Y N -0.752 119.520 120.300 -0.046 0.000 2.128 72 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 72 Y C 1.647 177.413 175.900 -0.223 0.000 1.154 72 Y CA 2.299 60.275 58.100 -0.207 0.000 1.149 72 Y CB -0.563 37.674 38.460 -0.370 0.000 0.976 72 Y HN 0.111 nan 8.280 nan 0.000 0.505 73 W N 0.517 121.887 121.300 0.116 0.000 2.467 73 W HA -0.019 4.641 4.660 0.000 0.000 0.275 73 W C 2.469 178.984 176.519 -0.007 0.000 1.239 73 W CA 0.941 58.308 57.345 0.036 0.000 1.266 73 W CB -0.131 29.428 29.460 0.166 0.000 1.112 73 W HN -0.112 nan 8.180 nan 0.000 0.576 74 R N 0.249 120.873 120.500 0.206 0.000 2.075 74 R HA -0.139 4.201 4.340 0.000 0.000 0.232 74 R C 2.418 178.730 176.300 0.019 0.000 1.126 74 R CA 1.843 58.012 56.100 0.115 0.000 0.963 74 R CB -1.006 29.327 30.300 0.055 0.000 0.858 74 R HN 0.211 nan 8.270 nan 0.000 0.435 75 S N 0.600 116.256 115.700 -0.073 0.000 2.368 75 S HA -0.106 4.364 4.470 0.000 0.000 0.225 75 S C 2.029 176.552 174.600 -0.129 0.000 1.030 75 S CA 0.959 59.085 58.200 -0.122 0.000 0.999 75 S CB -0.055 63.026 63.200 -0.197 0.000 0.844 75 S HN 0.094 nan 8.310 nan 0.000 0.459 76 M N 2.098 121.551 119.600 -0.246 0.000 2.319 76 M HA 0.105 4.585 4.480 0.000 0.000 0.265 76 M C 2.062 178.391 176.300 0.049 0.000 1.068 76 M CA 0.986 56.200 55.300 -0.144 0.000 1.118 76 M CB -1.736 30.648 32.600 -0.359 0.000 1.395 76 M HN 0.465 nan 8.290 nan 0.000 0.435 77 N N 0.939 119.687 118.700 0.081 0.000 2.084 77 N HA -0.120 4.620 4.740 0.000 0.000 0.190 77 N C 1.722 177.263 175.510 0.051 0.000 1.030 77 N CA 1.546 54.653 53.050 0.096 0.000 0.849 77 N CB 0.015 38.568 38.487 0.111 0.000 1.012 77 N HN 0.280 nan 8.380 nan 0.000 0.423 78 R N -1.219 119.308 120.500 0.044 0.000 2.073 78 R HA -0.157 4.183 4.340 0.000 0.000 0.234 78 R C 2.062 178.389 176.300 0.045 0.000 1.134 78 R CA 1.482 57.602 56.100 0.034 0.000 0.952 78 R CB -0.696 29.622 30.300 0.030 0.000 0.850 78 R HN 0.362 nan 8.270 nan 0.000 0.433 79 Y N 2.083 122.341 120.300 -0.070 0.000 2.145 79 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 79 Y C 2.616 178.469 175.900 -0.078 0.000 1.145 79 Y CA 1.651 59.702 58.100 -0.081 0.000 1.148 79 Y CB -0.492 37.903 38.460 -0.109 0.000 0.981 79 Y HN 0.092 nan 8.280 nan 0.000 0.507 80 S N -0.145 115.466 115.700 -0.147 0.000 2.383 80 S HA -0.251 4.219 4.470 0.000 0.000 0.229 80 S C 1.908 176.364 174.600 -0.240 0.000 1.030 80 S CA 1.581 59.638 58.200 -0.238 0.000 1.002 80 S CB -0.564 62.597 63.200 -0.064 0.000 0.829 80 S HN 0.530 nan 8.310 nan 0.000 0.467 81 K N 0.949 121.264 120.400 -0.141 0.000 2.097 81 K HA -0.115 4.205 4.320 0.000 0.000 0.206 81 K C 2.601 179.112 176.600 -0.148 0.000 1.049 81 K CA 1.472 57.694 56.287 -0.109 0.000 0.933 81 K CB -0.224 32.246 32.500 -0.050 0.000 0.717 81 K HN 0.570 nan 8.250 nan 0.000 0.442 82 Q N 0.817 120.503 119.800 -0.189 0.000 2.083 82 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 82 Q C 2.020 177.858 176.000 -0.270 0.000 0.969 82 Q CA 1.007 56.700 55.803 -0.184 0.000 0.838 82 Q CB 0.267 28.922 28.738 -0.139 0.000 0.900 82 Q HN 0.085 nan 8.270 nan 0.000 0.436 83 V N 1.176 120.814 119.914 -0.460 0.000 2.358 83 V HA -0.256 3.864 4.120 0.000 0.000 0.246 83 V C 2.266 178.112 176.094 -0.413 0.000 1.047 83 V CA 1.425 63.434 62.300 -0.485 0.000 1.035 83 V CB -0.433 30.960 31.823 -0.716 0.000 0.658 83 V HN 0.375 nan 8.190 nan 0.000 0.452 84 L N -0.411 120.564 121.223 -0.412 0.000 2.095 84 L HA 0.040 4.380 4.340 0.000 0.000 0.204 84 L C 0.830 177.580 176.870 -0.199 0.000 1.080 84 L CA 0.887 55.455 54.840 -0.453 0.000 0.759 84 L CB -0.388 41.456 42.059 -0.358 0.000 0.914 84 L HN 0.349 nan 8.230 nan 0.000 0.439 85 N N 1.128 119.750 118.700 -0.131 0.000 3.083 85 N HA 0.062 4.802 4.740 0.000 0.000 0.260 85 N C 0.589 176.061 175.510 -0.063 0.000 1.163 85 N CA -0.085 52.934 53.050 -0.053 0.000 1.060 85 N CB 1.277 39.742 38.487 -0.036 0.000 1.345 85 N HN 0.092 nan 8.380 nan 0.000 0.515 86 K N 1.345 121.710 120.400 -0.058 0.000 2.030 86 K HA -0.221 4.099 4.320 0.000 0.000 0.222 86 K C 1.259 177.839 176.600 -0.034 0.000 1.056 86 K CA 2.170 58.426 56.287 -0.052 0.000 0.957 86 K CB -0.130 32.355 32.500 -0.025 0.000 0.727 86 K HN 0.682 nan 8.250 nan 0.000 0.452 87 E N 0.000 120.190 120.200 -0.017 0.000 2.725 87 E HA 0.000 4.350 4.350 0.000 0.000 0.291 87 E CA 0.000 nan 56.400 nan 0.000 0.976 87 E CB 0.000 nan 29.700 nan 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440