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 3nrw_1_A DATA FIRST_RESID 4 DATA SEQUENCE RPSLSPREAR DRYLAHRQTD AADASIKSFR YRLKHFVEWA EERDITAXRE DATA SEQUENCE LTGWKLDEYE TFRRGSDVSP ATLNGEXQTL KNWLEYLARI DVVDEDLPEK DATA SEQUENCE VHVP 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.283 176.300 -0.028 0.000 0.893 4 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 4 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 5 P HA 0.391 nan 4.420 nan 0.000 0.274 5 P C -1.072 176.205 177.300 -0.038 0.000 1.231 5 P CA -0.083 62.996 63.100 -0.034 0.000 0.790 5 P CB 1.632 33.306 31.700 -0.043 0.000 0.951 6 S N 0.910 116.595 115.700 -0.026 0.000 2.575 6 S HA 0.648 5.115 4.470 -0.005 0.000 0.278 6 S C -1.191 173.404 174.600 -0.009 0.000 1.139 6 S CA -0.759 57.427 58.200 -0.023 0.000 0.954 6 S CB 0.369 63.560 63.200 -0.015 0.000 1.054 6 S HN 0.388 nan 8.310 nan 0.000 0.483 7 L N 3.506 124.724 121.223 -0.008 0.000 2.422 7 L HA 0.563 4.900 4.340 -0.005 0.000 0.264 7 L C 0.333 177.227 176.870 0.039 0.000 0.984 7 L CA -0.890 53.964 54.840 0.023 0.000 0.819 7 L CB 2.491 44.571 42.059 0.036 0.000 1.330 7 L HN 0.787 nan 8.230 nan 0.000 0.410 8 S N 1.242 116.981 115.700 0.065 0.000 2.624 8 S HA 0.349 4.816 4.470 -0.005 0.000 0.263 8 S C -2.060 172.628 174.600 0.146 0.000 1.287 8 S CA -0.961 57.288 58.200 0.082 0.000 0.990 8 S CB 1.154 64.399 63.200 0.075 0.000 0.950 8 S HN 0.403 nan 8.310 nan 0.000 0.561 9 P HA -0.185 nan 4.420 nan 0.000 0.215 9 P C 1.750 179.265 177.300 0.358 0.000 1.157 9 P CA 1.638 64.942 63.100 0.341 0.000 0.874 9 P CB -0.084 31.814 31.700 0.330 0.000 0.790 10 R N 0.397 121.033 120.500 0.227 0.000 2.073 10 R HA -0.145 4.192 4.340 -0.005 0.000 0.234 10 R C 1.893 178.305 176.300 0.186 0.000 1.134 10 R CA 1.667 57.876 56.100 0.182 0.000 0.952 10 R CB -1.409 28.962 30.300 0.119 0.000 0.850 10 R HN 0.206 nan 8.270 nan 0.000 0.433 11 E N 1.192 121.494 120.200 0.170 0.000 2.051 11 E HA -0.161 4.186 4.350 -0.005 0.000 0.192 11 E C 2.251 178.989 176.600 0.230 0.000 0.991 11 E CA 1.289 57.785 56.400 0.160 0.000 0.799 11 E CB -0.181 29.590 29.700 0.119 0.000 0.748 11 E HN 0.550 nan 8.360 nan 0.000 0.449 12 A N 1.798 124.796 122.820 0.297 0.000 1.933 12 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 12 A C 2.145 180.141 177.584 0.687 0.000 1.175 12 A CA 1.161 53.462 52.037 0.440 0.000 0.628 12 A CB -0.375 18.826 19.000 0.335 0.000 0.814 12 A HN 0.017 nan 8.150 nan 0.000 0.444 13 R N 0.243 121.067 120.500 0.540 0.000 2.062 13 R HA -0.142 4.195 4.340 -0.005 0.000 0.231 13 R C 1.277 177.663 176.300 0.144 0.000 1.136 13 R CA 2.024 58.211 56.100 0.144 0.000 0.948 13 R CB -0.749 29.553 30.300 0.003 0.000 0.845 13 R HN 0.461 nan 8.270 nan 0.000 0.430 14 D N 0.247 120.741 120.400 0.158 0.000 2.123 14 D HA -0.175 4.462 4.640 -0.005 0.000 0.196 14 D C 2.020 178.409 176.300 0.149 0.000 0.992 14 D CA 0.959 55.029 54.000 0.116 0.000 0.833 14 D CB -0.301 40.561 40.800 0.102 0.000 0.954 14 D HN 0.252 nan 8.370 nan 0.000 0.455 15 R N -0.603 120.038 120.500 0.235 0.000 2.081 15 R HA -0.193 4.144 4.340 -0.005 0.000 0.235 15 R C 2.336 178.815 176.300 0.299 0.000 1.131 15 R CA 1.004 57.272 56.100 0.281 0.000 0.960 15 R CB -0.344 30.169 30.300 0.354 0.000 0.856 15 R HN 0.202 nan 8.270 nan 0.000 0.436 16 Y N 1.250 121.682 120.300 0.220 0.000 2.145 16 Y HA -0.179 4.369 4.550 -0.004 0.000 0.286 16 Y C 1.864 177.736 175.900 -0.046 0.000 1.145 16 Y CA 1.601 59.709 58.100 0.014 0.000 1.148 16 Y CB -0.370 38.145 38.460 0.090 0.000 0.981 16 Y HN 0.018 nan 8.280 nan 0.000 0.507 17 L N -0.392 120.764 121.223 -0.111 0.000 2.046 17 L HA -0.223 4.114 4.340 -0.005 0.000 0.208 17 L C 2.763 179.543 176.870 -0.151 0.000 1.077 17 L CA 1.228 55.962 54.840 -0.177 0.000 0.747 17 L CB -1.117 40.902 42.059 -0.066 0.000 0.896 17 L HN 0.323 nan 8.230 nan 0.000 0.432 18 A N -0.818 121.965 122.820 -0.062 0.000 1.898 18 A HA -0.266 4.051 4.320 -0.005 0.000 0.216 18 A C 2.305 179.846 177.584 -0.072 0.000 1.181 18 A CA 1.623 53.636 52.037 -0.040 0.000 0.620 18 A CB -0.945 18.069 19.000 0.024 0.000 0.819 18 A HN 0.545 nan 8.150 nan 0.000 0.442 19 H N -0.608 118.344 119.070 -0.197 0.000 2.387 19 H HA -0.031 4.523 4.556 -0.004 0.000 0.299 19 H C 1.605 176.755 175.328 -0.297 0.000 1.090 19 H CA 1.405 57.297 56.048 -0.260 0.000 1.332 19 H CB 0.018 29.479 29.762 -0.501 0.000 1.386 19 H HN 0.240 nan 8.280 nan 0.000 0.516 20 R N 0.647 120.850 120.500 -0.496 0.000 2.276 20 R HA -0.032 4.305 4.340 -0.005 0.000 0.196 20 R C 1.622 177.766 176.300 -0.260 0.000 0.961 20 R CA 0.223 56.058 56.100 -0.441 0.000 1.024 20 R CB -0.276 29.784 30.300 -0.401 0.000 0.940 20 R HN 0.376 nan 8.270 nan 0.000 0.480 21 Q N 0.468 120.137 119.800 -0.218 0.000 2.476 21 Q HA -0.045 4.292 4.340 -0.005 0.000 0.215 21 Q C 1.154 177.072 176.000 -0.137 0.000 0.966 21 Q CA 0.824 56.537 55.803 -0.149 0.000 0.976 21 Q CB -0.026 28.645 28.738 -0.112 0.000 0.988 21 Q HN 0.088 nan 8.270 nan 0.000 0.526 22 T N -1.994 112.458 114.554 -0.170 0.000 2.964 22 T HA 0.040 4.387 4.350 -0.005 0.000 0.250 22 T C -0.080 174.549 174.700 -0.119 0.000 0.982 22 T CA 0.632 62.650 62.100 -0.137 0.000 0.959 22 T CB 0.254 69.031 68.868 -0.153 0.000 1.141 22 T HN 0.536 nan 8.240 nan 0.000 0.494 23 D N 0.873 121.193 120.400 -0.134 0.000 2.650 23 D HA 0.571 5.208 4.640 -0.005 0.000 0.265 23 D C -0.112 176.148 176.300 -0.067 0.000 1.339 23 D CA -0.379 53.567 54.000 -0.091 0.000 0.816 23 D CB 0.505 41.252 40.800 -0.088 0.000 1.091 23 D HN 0.372 nan 8.370 nan 0.000 0.483 24 A N 0.195 122.966 122.820 -0.082 0.000 2.449 24 A HA 0.811 5.129 4.320 -0.005 0.000 0.302 24 A C -0.143 177.371 177.584 -0.118 0.000 1.048 24 A CA -0.632 51.356 52.037 -0.081 0.000 0.708 24 A CB 1.496 20.463 19.000 -0.054 0.000 1.274 24 A HN 0.348 nan 8.150 nan 0.000 0.410 25 A N 0.727 123.470 122.820 -0.129 0.000 2.386 25 A HA 0.428 4.745 4.320 -0.005 0.000 0.246 25 A C 0.655 178.138 177.584 -0.169 0.000 1.089 25 A CA 0.219 52.180 52.037 -0.127 0.000 0.790 25 A CB -0.067 18.867 19.000 -0.110 0.000 1.042 25 A HN 0.800 nan 8.150 nan 0.000 0.497 26 D N 0.839 121.157 120.400 -0.137 0.000 2.149 26 D HA -0.138 4.499 4.640 -0.005 0.000 0.198 26 D C 2.139 178.326 176.300 -0.188 0.000 0.990 26 D CA 2.066 55.979 54.000 -0.145 0.000 0.839 26 D CB -0.342 40.399 40.800 -0.098 0.000 0.948 26 D HN 0.625 nan 8.370 nan 0.000 0.460 27 A N 0.241 122.958 122.820 -0.171 0.000 1.930 27 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 27 A C 2.416 179.816 177.584 -0.307 0.000 1.175 27 A CA 1.660 53.589 52.037 -0.179 0.000 0.627 27 A CB -0.433 18.497 19.000 -0.116 0.000 0.815 27 A HN 0.153 nan 8.150 nan 0.000 0.443 28 S N -0.037 115.424 115.700 -0.398 0.000 2.368 28 S HA -0.087 4.380 4.470 -0.005 0.000 0.224 28 S C 1.804 175.716 174.600 -1.147 0.000 1.029 28 S CA 1.235 58.988 58.200 -0.745 0.000 0.988 28 S CB -0.316 62.486 63.200 -0.662 0.000 0.838 28 S HN 0.474 nan 8.310 nan 0.000 0.462 29 I N 1.980 122.133 120.570 -0.695 0.000 2.226 29 I HA -0.151 4.017 4.170 -0.005 0.000 0.245 29 I C 2.175 178.025 176.117 -0.444 0.000 1.100 29 I CA 1.475 62.489 61.300 -0.476 0.000 1.374 29 I CB -1.098 36.745 38.000 -0.261 0.000 1.057 29 I HN 0.297 nan 8.210 nan 0.000 0.413 30 K N 0.453 120.568 120.400 -0.476 0.000 2.057 30 K HA -0.117 4.200 4.320 -0.005 0.000 0.207 30 K C 2.324 178.332 176.600 -0.987 0.000 1.049 30 K CA 1.625 57.481 56.287 -0.717 0.000 0.931 30 K CB -0.122 32.072 32.500 -0.511 0.000 0.714 30 K HN 0.169 nan 8.250 nan 0.000 0.440 31 S N 0.745 116.110 115.700 -0.558 0.000 2.368 31 S HA -0.094 4.374 4.470 -0.005 0.000 0.225 31 S C 1.727 176.295 174.600 -0.053 0.000 1.030 31 S CA 1.240 59.293 58.200 -0.245 0.000 0.999 31 S CB -0.353 62.748 63.200 -0.166 0.000 0.844 31 S HN 0.251 nan 8.310 nan 0.000 0.459 32 F N 1.375 121.235 119.950 -0.151 0.000 2.134 32 F HA -0.141 4.383 4.527 -0.004 0.000 0.299 32 F C 2.791 178.510 175.800 -0.134 0.000 1.097 32 F CA 1.016 58.965 58.000 -0.085 0.000 1.264 32 F CB -0.237 38.724 39.000 -0.066 0.000 1.001 32 F HN 0.132 nan 8.300 nan 0.000 0.479 33 R N 0.405 120.865 120.500 -0.067 0.000 2.073 33 R HA -0.201 4.137 4.340 -0.005 0.000 0.234 33 R C 2.194 178.485 176.300 -0.015 0.000 1.134 33 R CA 1.947 57.973 56.100 -0.123 0.000 0.952 33 R CB -0.790 29.359 30.300 -0.251 0.000 0.850 33 R HN 0.325 nan 8.270 nan 0.000 0.433 34 Y N -0.101 120.223 120.300 0.040 0.000 2.181 34 Y HA -0.203 4.344 4.550 -0.005 0.000 0.288 34 Y C 2.685 178.646 175.900 0.102 0.000 1.146 34 Y CA 1.090 59.212 58.100 0.036 0.000 1.164 34 Y CB -0.125 38.371 38.460 0.061 0.000 0.982 34 Y HN 0.098 nan 8.280 nan 0.000 0.515 35 R N 0.307 120.992 120.500 0.308 0.000 2.073 35 R HA -0.135 4.202 4.340 -0.005 0.000 0.234 35 R C 2.112 178.597 176.300 0.308 0.000 1.134 35 R CA 1.399 57.705 56.100 0.344 0.000 0.952 35 R CB -0.460 29.994 30.300 0.257 0.000 0.850 35 R HN 0.343 nan 8.270 nan 0.000 0.433 36 L N 0.863 122.156 121.223 0.116 0.000 2.376 36 L HA -0.054 4.283 4.340 -0.005 0.000 0.219 36 L C 2.491 179.417 176.870 0.093 0.000 1.133 36 L CA 0.760 55.598 54.840 -0.003 0.000 0.816 36 L CB -0.320 41.505 42.059 -0.390 0.000 0.933 36 L HN 0.195 nan 8.230 nan 0.000 0.449 37 K N 0.247 120.685 120.400 0.064 0.000 2.103 37 K HA -0.221 4.096 4.320 -0.005 0.000 0.207 37 K C 1.935 178.572 176.600 0.062 0.000 1.048 37 K CA 1.638 57.935 56.287 0.017 0.000 0.930 37 K CB -0.056 32.404 32.500 -0.067 0.000 0.716 37 K HN 0.390 nan 8.250 nan 0.000 0.444 38 H N -1.245 118.002 119.070 0.295 0.000 2.387 38 H HA -0.107 4.446 4.556 -0.005 0.000 0.299 38 H C 1.698 177.325 175.328 0.499 0.000 1.090 38 H CA 1.887 58.176 56.048 0.401 0.000 1.332 38 H CB -0.143 29.874 29.762 0.426 0.000 1.386 38 H HN 0.215 nan 8.280 nan 0.000 0.516 39 F N 0.523 120.701 119.950 0.381 0.000 2.163 39 F HA -0.155 4.369 4.527 -0.005 0.000 0.297 39 F C 2.104 178.052 175.800 0.246 0.000 1.094 39 F CA 0.723 58.781 58.000 0.097 0.000 1.290 39 F CB -0.367 38.541 39.000 -0.153 0.000 1.017 39 F HN -0.095 nan 8.300 nan 0.000 0.483 40 V N 1.689 121.809 119.914 0.344 0.000 2.287 40 V HA -0.328 3.790 4.120 -0.005 0.000 0.248 40 V C 2.340 178.503 176.094 0.117 0.000 1.053 40 V CA 2.353 64.802 62.300 0.248 0.000 1.027 40 V CB -1.075 30.877 31.823 0.216 0.000 0.646 40 V HN 0.527 nan 8.190 nan 0.000 0.447 41 E N -0.624 119.660 120.200 0.140 0.000 2.077 41 E HA -0.309 4.038 4.350 -0.005 0.000 0.193 41 E C 2.114 178.754 176.600 0.066 0.000 0.989 41 E CA 1.693 58.156 56.400 0.104 0.000 0.800 41 E CB -0.638 29.147 29.700 0.142 0.000 0.746 41 E HN 0.704 nan 8.360 nan 0.000 0.452 42 W N 2.278 123.514 121.300 -0.106 0.000 2.355 42 W HA -0.106 4.551 4.660 -0.005 0.000 0.309 42 W C 2.543 178.860 176.519 -0.336 0.000 1.206 42 W CA 2.424 59.607 57.345 -0.271 0.000 1.284 42 W CB -0.341 28.957 29.460 -0.270 0.000 1.145 42 W HN 0.147 nan 8.180 nan 0.000 0.502 43 A N 0.399 123.054 122.820 -0.276 0.000 1.902 43 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 43 A C 1.823 179.207 177.584 -0.334 0.000 1.181 43 A CA 2.004 53.767 52.037 -0.458 0.000 0.623 43 A CB -0.954 17.864 19.000 -0.304 0.000 0.818 43 A HN 0.509 nan 8.150 nan 0.000 0.443 44 E N -0.451 119.643 120.200 -0.177 0.000 2.077 44 E HA -0.176 4.172 4.350 -0.005 0.000 0.193 44 E C 1.882 178.378 176.600 -0.173 0.000 0.989 44 E CA 1.085 57.413 56.400 -0.120 0.000 0.800 44 E CB -0.140 29.535 29.700 -0.042 0.000 0.746 44 E HN 0.519 nan 8.360 nan 0.000 0.452 45 E N 0.388 120.455 120.200 -0.223 0.000 2.204 45 E HA -0.100 4.248 4.350 -0.005 0.000 0.194 45 E C 1.531 177.942 176.600 -0.314 0.000 0.989 45 E CA 0.566 56.829 56.400 -0.229 0.000 0.824 45 E CB 0.128 29.702 29.700 -0.211 0.000 0.756 45 E HN 0.075 nan 8.360 nan 0.000 0.477 46 R N 1.127 121.335 120.500 -0.486 0.000 2.356 46 R HA 0.024 4.361 4.340 -0.005 0.000 0.234 46 R C -0.338 175.770 176.300 -0.320 0.000 0.929 46 R CA -0.076 55.719 56.100 -0.508 0.000 1.084 46 R CB -0.252 29.496 30.300 -0.920 0.000 1.105 46 R HN 0.052 nan 8.270 nan 0.000 0.515 47 D N 0.559 120.820 120.400 -0.232 0.000 2.837 47 D HA -0.205 4.432 4.640 -0.005 0.000 0.230 47 D C -0.333 175.893 176.300 -0.122 0.000 1.152 47 D CA 0.776 54.690 54.000 -0.143 0.000 0.736 47 D CB -1.442 39.294 40.800 -0.107 0.000 1.084 47 D HN 0.332 nan 8.370 nan 0.000 0.429 48 I N 1.552 122.033 120.570 -0.149 0.000 2.294 48 I HA 0.029 4.196 4.170 -0.005 0.000 0.295 48 I C 1.973 178.068 176.117 -0.036 0.000 1.098 48 I CA 0.099 61.348 61.300 -0.085 0.000 1.277 48 I CB 0.840 38.785 38.000 -0.091 0.000 1.434 48 I HN -0.029 nan 8.210 nan 0.000 0.498 49 T N 1.865 116.407 114.554 -0.021 0.000 3.065 49 T HA 0.405 4.752 4.350 -0.005 0.000 0.252 49 T C 0.594 175.301 174.700 0.012 0.000 1.099 49 T CA 0.106 62.204 62.100 -0.003 0.000 1.063 49 T CB 0.381 69.243 68.868 -0.008 0.000 0.948 49 T HN 0.541 nan 8.240 nan 0.000 0.506 53 E N 1.096 121.293 120.200 -0.005 0.000 2.347 53 E HA 0.012 4.359 4.350 -0.005 0.000 0.196 53 E C 0.115 176.745 176.600 0.049 0.000 1.008 53 E CA 0.447 56.858 56.400 0.018 0.000 0.852 53 E CB 0.176 29.887 29.700 0.018 0.000 0.783 53 E HN 0.269 nan 8.360 nan 0.000 0.505 54 L N 1.574 122.828 121.223 0.052 0.000 2.483 54 L HA 0.040 4.377 4.340 -0.005 0.000 0.276 54 L C 0.736 177.655 176.870 0.082 0.000 1.213 54 L CA 0.294 55.191 54.840 0.095 0.000 0.843 54 L CB 0.351 42.452 42.059 0.069 0.000 1.107 54 L HN 0.118 nan 8.230 nan 0.000 0.487 55 T N -1.840 112.793 114.554 0.131 0.000 2.812 55 T HA 0.369 4.716 4.350 -0.005 0.000 0.294 55 T C 0.855 175.646 174.700 0.152 0.000 1.159 55 T CA -0.228 61.950 62.100 0.131 0.000 1.008 55 T CB 1.337 70.307 68.868 0.170 0.000 1.289 55 T HN 0.558 nan 8.240 nan 0.000 0.514 56 G N -0.448 108.439 108.800 0.144 0.000 2.442 56 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.219 56 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.219 56 G C 1.171 176.186 174.900 0.191 0.000 1.141 56 G CA 0.723 45.907 45.100 0.140 0.000 0.763 56 G HN 0.772 nan 8.290 nan 0.000 0.554 57 W N 1.644 122.988 121.300 0.073 0.000 2.355 57 W HA -0.064 4.594 4.660 -0.003 0.000 0.309 57 W C 2.199 178.804 176.519 0.143 0.000 1.206 57 W CA 1.563 58.961 57.345 0.088 0.000 1.284 57 W CB -0.124 29.379 29.460 0.072 0.000 1.145 57 W HN 0.209 nan 8.180 nan 0.000 0.502 58 K N 0.395 120.913 120.400 0.196 0.000 2.097 58 K HA -0.174 4.143 4.320 -0.005 0.000 0.206 58 K C 2.133 178.844 176.600 0.186 0.000 1.049 58 K CA 1.665 58.077 56.287 0.208 0.000 0.933 58 K CB -0.617 32.089 32.500 0.343 0.000 0.717 58 K HN 0.247 nan 8.250 nan 0.000 0.442 59 L N 0.763 122.071 121.223 0.143 0.000 2.083 59 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 59 L C 2.206 179.099 176.870 0.037 0.000 1.083 59 L CA 1.343 56.255 54.840 0.120 0.000 0.752 59 L CB -0.403 41.712 42.059 0.093 0.000 0.899 59 L HN 0.231 nan 8.230 nan 0.000 0.433 60 D N -0.344 120.027 120.400 -0.049 0.000 2.144 60 D HA -0.193 4.444 4.640 -0.005 0.000 0.200 60 D C 2.119 178.289 176.300 -0.217 0.000 0.978 60 D CA 0.855 54.778 54.000 -0.128 0.000 0.833 60 D CB 0.230 40.932 40.800 -0.162 0.000 0.961 60 D HN 0.156 nan 8.370 nan 0.000 0.470 61 E N -0.490 119.529 120.200 -0.302 0.000 2.077 61 E HA -0.213 4.135 4.350 -0.005 0.000 0.193 61 E C 1.906 178.415 176.600 -0.151 0.000 0.989 61 E CA 0.726 56.992 56.400 -0.224 0.000 0.800 61 E CB -0.487 29.151 29.700 -0.103 0.000 0.746 61 E HN 0.549 nan 8.360 nan 0.000 0.452 62 Y N 1.773 121.780 120.300 -0.488 0.000 2.145 62 Y HA -0.221 4.326 4.550 -0.005 0.000 0.286 62 Y C 2.520 178.228 175.900 -0.320 0.000 1.145 62 Y CA 2.151 59.718 58.100 -0.888 0.000 1.148 62 Y CB 0.028 37.896 38.460 -0.985 0.000 0.981 62 Y HN 0.053 nan 8.280 nan 0.000 0.507 63 E N -0.692 119.371 120.200 -0.229 0.000 2.058 63 E HA -0.224 4.123 4.350 -0.005 0.000 0.194 63 E C 1.913 178.376 176.600 -0.228 0.000 0.997 63 E CA 2.064 58.339 56.400 -0.208 0.000 0.801 63 E CB -0.185 29.488 29.700 -0.044 0.000 0.746 63 E HN 0.482 nan 8.360 nan 0.000 0.450 64 T N 0.590 115.042 114.554 -0.170 0.000 2.788 64 T HA -0.159 4.188 4.350 -0.005 0.000 0.268 64 T C 1.370 176.003 174.700 -0.111 0.000 1.044 64 T CA 1.269 63.294 62.100 -0.124 0.000 1.139 64 T CB -0.457 68.354 68.868 -0.095 0.000 0.867 64 T HN 0.318 nan 8.240 nan 0.000 0.454 65 F N 2.498 122.275 119.950 -0.289 0.000 2.069 65 F HA -0.170 4.354 4.527 -0.004 0.000 0.298 65 F C 2.423 178.037 175.800 -0.310 0.000 1.113 65 F CA 1.240 59.087 58.000 -0.255 0.000 1.214 65 F CB -0.005 38.809 39.000 -0.311 0.000 0.978 65 F HN -0.145 nan 8.300 nan 0.000 0.474 66 R N 0.586 120.722 120.500 -0.608 0.000 2.096 66 R HA -0.117 4.220 4.340 -0.005 0.000 0.235 66 R C 2.339 178.384 176.300 -0.426 0.000 1.127 66 R CA 1.061 56.772 56.100 -0.648 0.000 0.968 66 R CB -1.101 28.840 30.300 -0.598 0.000 0.861 66 R HN 0.351 nan 8.270 nan 0.000 0.440 67 R N 0.536 120.854 120.500 -0.303 0.000 2.237 67 R HA -0.060 4.278 4.340 -0.005 0.000 0.219 67 R C 1.529 177.713 176.300 -0.193 0.000 1.080 67 R CA 1.271 57.251 56.100 -0.199 0.000 0.995 67 R CB -0.214 30.004 30.300 -0.137 0.000 0.875 67 R HN 0.269 nan 8.270 nan 0.000 0.462 68 G N 0.075 108.728 108.800 -0.244 0.000 2.985 68 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.209 68 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.209 68 G C 0.471 175.229 174.900 -0.238 0.000 1.165 68 G CA 0.255 45.234 45.100 -0.201 0.000 0.776 68 G HN 0.389 nan 8.290 nan 0.000 0.541 69 S N -0.530 114.985 115.700 -0.307 0.000 2.646 69 S HA 0.284 4.751 4.470 -0.005 0.000 0.273 69 S C 0.396 174.889 174.600 -0.178 0.000 1.168 69 S CA -0.442 57.592 58.200 -0.276 0.000 1.013 69 S CB 1.238 64.220 63.200 -0.363 0.000 1.098 69 S HN -0.048 nan 8.310 nan 0.000 0.544 70 D N 0.173 120.487 120.400 -0.143 0.000 2.325 70 D HA 0.189 4.827 4.640 -0.005 0.000 0.225 70 D C 0.333 176.576 176.300 -0.094 0.000 1.096 70 D CA 0.007 53.947 54.000 -0.099 0.000 0.844 70 D CB 0.106 40.864 40.800 -0.071 0.000 0.925 70 D HN 0.275 nan 8.370 nan 0.000 0.513 71 V N 0.781 120.621 119.914 -0.124 0.000 2.811 71 V HA 0.063 4.180 4.120 -0.005 0.000 0.302 71 V C 0.444 176.489 176.094 -0.082 0.000 1.063 71 V CA -0.136 62.100 62.300 -0.107 0.000 1.088 71 V CB 1.421 33.156 31.823 -0.146 0.000 0.982 71 V HN 0.002 nan 8.190 nan 0.000 0.485 72 S N 7.751 123.417 115.700 -0.057 0.000 2.603 72 S HA 0.290 4.758 4.470 -0.005 0.000 0.268 72 S C -1.455 173.120 174.600 -0.041 0.000 1.317 72 S CA -0.469 57.706 58.200 -0.042 0.000 1.012 72 S CB 1.184 64.368 63.200 -0.027 0.000 0.926 72 S HN 0.847 nan 8.310 nan 0.000 0.539 73 P HA -0.167 nan 4.420 nan 0.000 0.215 73 P C 1.139 178.427 177.300 -0.020 0.000 1.153 73 P CA 1.460 64.543 63.100 -0.028 0.000 0.853 73 P CB -0.045 31.642 31.700 -0.020 0.000 0.788 74 A N -0.133 122.679 122.820 -0.014 0.000 1.902 74 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 74 A C 2.360 179.946 177.584 0.002 0.000 1.181 74 A CA 2.441 54.475 52.037 -0.004 0.000 0.623 74 A CB -1.847 17.152 19.000 -0.001 0.000 0.818 74 A HN 0.220 nan 8.150 nan 0.000 0.443 75 T N -0.053 114.499 114.554 -0.004 0.000 2.857 75 T HA -0.085 4.263 4.350 -0.005 0.000 0.266 75 T C 1.810 176.510 174.700 0.001 0.000 1.048 75 T CA 1.340 63.443 62.100 0.005 0.000 1.139 75 T CB -0.303 68.561 68.868 -0.006 0.000 0.874 75 T HN 0.302 nan 8.240 nan 0.000 0.455 76 L N 1.993 123.201 121.223 -0.026 0.000 2.046 76 L HA -0.015 4.322 4.340 -0.005 0.000 0.208 76 L C 1.838 178.704 176.870 -0.007 0.000 1.077 76 L CA 1.681 56.499 54.840 -0.036 0.000 0.747 76 L CB -0.964 41.057 42.059 -0.063 0.000 0.896 76 L HN 0.261 nan 8.230 nan 0.000 0.432 77 N N -0.737 117.959 118.700 -0.005 0.000 2.120 77 N HA -0.160 4.577 4.740 -0.005 0.000 0.188 77 N C 1.730 177.251 175.510 0.017 0.000 1.024 77 N CA 1.019 54.066 53.050 -0.004 0.000 0.852 77 N CB -0.470 38.011 38.487 -0.011 0.000 1.003 77 N HN 0.539 nan 8.380 nan 0.000 0.424 78 G N 1.009 109.830 108.800 0.035 0.000 2.443 78 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.219 78 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.219 78 G C 0.702 175.654 174.900 0.087 0.000 1.131 78 G CA 0.211 45.349 45.100 0.064 0.000 0.775 78 G HN 0.312 nan 8.290 nan 0.000 0.547 82 T N 1.718 116.275 114.554 0.005 0.000 2.821 82 T HA -0.038 4.309 4.350 -0.005 0.000 0.267 82 T C 1.537 176.190 174.700 -0.078 0.000 1.046 82 T CA 1.405 63.465 62.100 -0.066 0.000 1.139 82 T CB -0.241 68.620 68.868 -0.011 0.000 0.871 82 T HN 0.228 nan 8.240 nan 0.000 0.454 83 L N 1.666 122.886 121.223 -0.005 0.000 2.046 83 L HA -0.020 4.317 4.340 -0.005 0.000 0.208 83 L C 2.241 179.087 176.870 -0.041 0.000 1.077 83 L CA 1.932 56.778 54.840 0.010 0.000 0.747 83 L CB -0.633 41.434 42.059 0.012 0.000 0.896 83 L HN 0.026 nan 8.230 nan 0.000 0.432 84 K N -0.012 120.361 120.400 -0.045 0.000 2.026 84 K HA -0.173 4.145 4.320 -0.005 0.000 0.208 84 K C 1.871 178.430 176.600 -0.069 0.000 1.048 84 K CA 1.916 58.167 56.287 -0.059 0.000 0.929 84 K CB -0.393 32.084 32.500 -0.037 0.000 0.713 84 K HN 0.410 nan 8.250 nan 0.000 0.439 85 N N -0.210 118.451 118.700 -0.066 0.000 2.223 85 N HA -0.161 4.576 4.740 -0.005 0.000 0.185 85 N C 1.383 176.827 175.510 -0.110 0.000 1.016 85 N CA 1.250 54.268 53.050 -0.052 0.000 0.863 85 N CB -0.517 37.947 38.487 -0.039 0.000 0.983 85 N HN 0.376 nan 8.380 nan 0.000 0.429 86 W N 2.214 123.175 121.300 -0.565 0.000 2.355 86 W HA 0.030 4.688 4.660 -0.003 0.000 0.309 86 W C 1.845 178.124 176.519 -0.401 0.000 1.206 86 W CA 0.822 57.646 57.345 -0.869 0.000 1.284 86 W CB -0.711 28.225 29.460 -0.873 0.000 1.145 86 W HN -0.040 nan 8.180 nan 0.000 0.502 87 L N 0.431 121.467 121.223 -0.311 0.000 2.131 87 L HA -0.190 4.147 4.340 -0.005 0.000 0.210 87 L C 2.362 179.097 176.870 -0.224 0.000 1.092 87 L CA 1.635 56.241 54.840 -0.390 0.000 0.759 87 L CB -0.876 40.987 42.059 -0.327 0.000 0.903 87 L HN 0.055 nan 8.230 nan 0.000 0.435 88 E N -0.534 119.598 120.200 -0.115 0.000 2.077 88 E HA -0.264 4.084 4.350 -0.005 0.000 0.193 88 E C 2.032 178.623 176.600 -0.014 0.000 0.989 88 E CA 1.408 57.778 56.400 -0.050 0.000 0.800 88 E CB -0.230 29.471 29.700 0.001 0.000 0.746 88 E HN 0.441 nan 8.360 nan 0.000 0.452 89 Y N 1.758 122.000 120.300 -0.096 0.000 2.145 89 Y HA -0.186 4.362 4.550 -0.004 0.000 0.286 89 Y C 1.930 177.755 175.900 -0.125 0.000 1.145 89 Y CA 1.358 59.411 58.100 -0.078 0.000 1.148 89 Y CB -0.378 38.102 38.460 0.032 0.000 0.981 89 Y HN -0.076 nan 8.280 nan 0.000 0.507 90 L N -0.144 120.853 121.223 -0.376 0.000 2.131 90 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 90 L C 2.757 179.419 176.870 -0.348 0.000 1.092 90 L CA 1.103 55.656 54.840 -0.479 0.000 0.759 90 L CB -1.016 40.765 42.059 -0.464 0.000 0.903 90 L HN 0.361 nan 8.230 nan 0.000 0.435 91 A N 0.234 122.901 122.820 -0.254 0.000 1.898 91 A HA -0.227 4.091 4.320 -0.005 0.000 0.216 91 A C 2.433 179.921 177.584 -0.161 0.000 1.181 91 A CA 1.580 53.510 52.037 -0.179 0.000 0.620 91 A CB -0.516 18.405 19.000 -0.131 0.000 0.819 91 A HN 0.346 nan 8.150 nan 0.000 0.442 92 R N 0.468 120.869 120.500 -0.164 0.000 2.096 92 R HA -0.081 4.256 4.340 -0.005 0.000 0.235 92 R C 1.574 177.775 176.300 -0.164 0.000 1.127 92 R CA 1.803 57.828 56.100 -0.126 0.000 0.968 92 R CB -0.460 29.796 30.300 -0.074 0.000 0.861 92 R HN 0.684 nan 8.270 nan 0.000 0.440 93 I N -2.086 118.315 120.570 -0.283 0.000 3.806 93 I HA 0.172 4.339 4.170 -0.005 0.000 0.321 93 I C -0.870 175.132 176.117 -0.192 0.000 1.315 93 I CA -0.029 61.117 61.300 -0.256 0.000 1.148 93 I CB 0.165 37.929 38.000 -0.393 0.000 1.028 93 I HN 0.065 nan 8.210 nan 0.000 0.415 94 D N 0.395 120.697 120.400 -0.164 0.000 3.012 94 D HA -0.154 4.483 4.640 -0.005 0.000 0.222 94 D C 1.169 177.392 176.300 -0.129 0.000 1.167 94 D CA 0.900 54.825 54.000 -0.124 0.000 0.854 94 D CB -1.421 39.326 40.800 -0.088 0.000 1.107 94 D HN 0.425 nan 8.370 nan 0.000 0.421 95 V N -0.755 119.054 119.914 -0.174 0.000 2.878 95 V HA -0.007 4.111 4.120 -0.005 0.000 0.250 95 V C 1.137 177.139 176.094 -0.155 0.000 1.075 95 V CA 0.870 63.073 62.300 -0.161 0.000 1.096 95 V CB 0.636 32.339 31.823 -0.201 0.000 0.724 95 V HN 0.136 nan 8.190 nan 0.000 0.467 96 V N -1.193 118.619 119.914 -0.170 0.000 3.130 96 V HA 0.423 4.540 4.120 -0.005 0.000 0.310 96 V C -1.095 174.928 176.094 -0.117 0.000 1.158 96 V CA -1.237 60.973 62.300 -0.149 0.000 1.029 96 V CB 2.080 33.783 31.823 -0.200 0.000 1.057 96 V HN 0.090 nan 8.190 nan 0.000 0.436 97 D N 2.382 122.729 120.400 -0.088 0.000 2.525 97 D HA 0.007 4.644 4.640 -0.005 0.000 0.235 97 D C 1.417 177.674 176.300 -0.072 0.000 1.137 97 D CA 0.184 54.144 54.000 -0.066 0.000 0.868 97 D CB 0.865 41.639 40.800 -0.045 0.000 1.180 97 D HN 0.773 nan 8.370 nan 0.000 0.465 98 E N 1.883 122.047 120.200 -0.060 0.000 2.265 98 E HA -0.225 4.122 4.350 -0.005 0.000 0.196 98 E C 0.445 177.018 176.600 -0.046 0.000 0.996 98 E CA 0.969 57.335 56.400 -0.057 0.000 0.832 98 E CB -0.112 29.561 29.700 -0.044 0.000 0.756 98 E HN 0.506 nan 8.360 nan 0.000 0.491 99 D N 0.488 120.866 120.400 -0.037 0.000 2.342 99 D HA 0.006 4.643 4.640 -0.005 0.000 0.221 99 D C 1.681 177.966 176.300 -0.026 0.000 1.101 99 D CA -0.248 53.737 54.000 -0.025 0.000 0.837 99 D CB 0.015 40.807 40.800 -0.014 0.000 0.938 99 D HN 0.183 nan 8.370 nan 0.000 0.508 100 L N 1.128 122.325 121.223 -0.045 0.000 2.102 100 L HA 0.124 4.461 4.340 -0.005 0.000 0.202 100 L C -0.802 176.034 176.870 -0.056 0.000 1.076 100 L CA 1.156 55.967 54.840 -0.048 0.000 0.761 100 L CB -1.030 40.984 42.059 -0.076 0.000 0.921 100 L HN -0.102 nan 8.230 nan 0.000 0.444 101 P HA -0.253 nan 4.420 nan 0.000 0.217 101 P C 1.000 178.276 177.300 -0.040 0.000 1.148 101 P CA 2.014 65.068 63.100 -0.076 0.000 0.828 101 P CB -0.173 31.477 31.700 -0.082 0.000 0.783 102 E N 0.919 121.104 120.200 -0.025 0.000 2.268 102 E HA -0.135 4.212 4.350 -0.005 0.000 0.195 102 E C 1.623 178.229 176.600 0.010 0.000 0.995 102 E CA 0.845 57.241 56.400 -0.007 0.000 0.836 102 E CB -0.619 29.079 29.700 -0.003 0.000 0.763 102 E HN 0.259 nan 8.360 nan 0.000 0.491 103 K N 0.883 121.289 120.400 0.011 0.000 2.487 103 K HA 0.109 4.426 4.320 -0.005 0.000 0.192 103 K C -0.311 176.319 176.600 0.049 0.000 1.027 103 K CA -0.016 56.292 56.287 0.035 0.000 1.054 103 K CB 0.616 33.138 32.500 0.037 0.000 0.824 103 K HN -0.009 nan 8.250 nan 0.000 0.510 104 V N 2.721 122.653 119.914 0.030 0.000 2.427 104 V HA -0.026 4.091 4.120 -0.005 0.000 0.268 104 V C 0.193 176.329 176.094 0.069 0.000 1.046 104 V CA -0.566 61.758 62.300 0.042 0.000 0.970 104 V CB 0.391 32.212 31.823 -0.002 0.000 1.001 104 V HN 0.313 nan 8.190 nan 0.000 0.476 105 H N 5.255 124.329 119.070 0.007 0.000 2.723 105 H HA 0.330 4.883 4.556 -0.005 0.000 0.294 105 H C -1.015 174.316 175.328 0.004 0.000 1.079 105 H CA -0.407 55.643 56.048 0.004 0.000 1.411 105 H CB 1.442 31.205 29.762 0.001 0.000 1.439 105 H HN 0.429 nan 8.280 nan 0.000 0.474 106 V N 9.748 129.424 119.914 -0.397 0.000 2.288 106 V HA 0.158 4.276 4.120 -0.005 0.000 0.266 106 V C -1.497 174.347 176.094 -0.418 0.000 1.048 106 V CA -1.144 60.985 62.300 -0.285 0.000 0.842 106 V CB 0.624 32.360 31.823 -0.144 0.000 1.064 106 V HN 0.769 nan 8.190 nan 0.000 0.472 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 62.998 63.100 -0.171 0.000 0.800 107 P CB 0.000 31.710 31.700 0.017 0.000 0.726