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 3a6n_1_G DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYSERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAIRNDEELN KLLGRVTIAQ GGVLPNIQAV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.609 176.600 0.015 0.000 0.988 15 K CA 0.000 56.294 56.287 0.012 0.000 0.838 15 K CB 0.000 32.506 32.500 0.009 0.000 1.064 16 T N -0.777 113.787 114.554 0.017 0.000 2.899 16 T HA 0.288 4.638 4.350 0.000 0.000 0.295 16 T C 1.027 175.745 174.700 0.029 0.000 1.033 16 T CA -0.639 61.474 62.100 0.022 0.000 1.084 16 T CB 1.491 70.372 68.868 0.021 0.000 0.979 16 T HN 0.214 nan 8.240 nan 0.000 0.532 17 R N 1.094 121.616 120.500 0.037 0.000 2.170 17 R HA -0.093 4.247 4.340 0.000 0.000 0.242 17 R C 2.667 178.995 176.300 0.048 0.000 1.145 17 R CA 1.512 57.639 56.100 0.046 0.000 0.984 17 R CB -0.498 29.840 30.300 0.063 0.000 0.869 17 R HN 0.681 nan 8.270 nan 0.000 0.455 18 S N 0.246 115.976 115.700 0.050 0.000 2.387 18 S HA -0.102 4.368 4.470 0.000 0.000 0.226 18 S C 2.053 176.679 174.600 0.044 0.000 1.026 18 S CA 1.453 59.687 58.200 0.056 0.000 0.972 18 S CB 0.012 63.250 63.200 0.063 0.000 0.814 18 S HN 0.484 nan 8.310 nan 0.000 0.477 19 S N 1.695 117.416 115.700 0.034 0.000 2.414 19 S HA 0.046 4.517 4.470 0.000 0.000 0.227 19 S C 1.776 176.389 174.600 0.022 0.000 1.022 19 S CA 0.392 58.608 58.200 0.026 0.000 0.958 19 S CB -0.263 62.949 63.200 0.021 0.000 0.797 19 S HN 0.367 nan 8.310 nan 0.000 0.493 20 R N 1.214 121.728 120.500 0.023 0.000 2.090 20 R HA 0.158 4.498 4.340 0.000 0.000 0.228 20 R C 2.309 178.619 176.300 0.017 0.000 1.110 20 R CA 1.102 57.213 56.100 0.019 0.000 0.973 20 R CB -0.527 29.786 30.300 0.022 0.000 0.869 20 R HN 0.528 nan 8.270 nan 0.000 0.440 21 A N -0.258 122.575 122.820 0.022 0.000 2.167 21 A HA 0.156 4.476 4.320 0.000 0.000 0.214 21 A C 1.152 178.740 177.584 0.007 0.000 1.151 21 A CA 0.814 52.860 52.037 0.014 0.000 0.735 21 A CB -0.153 18.862 19.000 0.024 0.000 0.802 21 A HN 0.515 nan 8.150 nan 0.000 0.467 22 G N -0.848 107.961 108.800 0.016 0.000 2.256 22 G HA2 -0.186 3.775 3.960 0.000 0.000 0.272 22 G HA3 -0.186 3.775 3.960 0.000 0.000 0.272 22 G C -0.201 174.713 174.900 0.024 0.000 1.076 22 G CA 0.509 45.618 45.100 0.015 0.000 0.882 22 G HN 0.509 nan 8.290 nan 0.000 0.497 23 L N -1.299 119.950 121.223 0.044 0.000 2.323 23 L HA 0.520 4.860 4.340 0.000 0.000 0.265 23 L C 1.148 178.081 176.870 0.106 0.000 1.012 23 L CA -1.312 53.572 54.840 0.074 0.000 0.820 23 L CB 1.561 43.673 42.059 0.087 0.000 1.334 23 L HN -0.035 nan 8.230 nan 0.000 0.427 24 Q N 0.474 120.371 119.800 0.162 0.000 2.250 24 Q HA 0.176 4.516 4.340 0.000 0.000 0.200 24 Q C -0.039 176.085 176.000 0.208 0.000 0.941 24 Q CA 0.764 56.669 55.803 0.171 0.000 0.872 24 Q CB 0.183 29.044 28.738 0.205 0.000 0.965 24 Q HN 0.346 nan 8.270 nan 0.000 0.480 25 F N 3.278 123.237 119.950 0.016 0.000 2.471 25 F HA 0.112 4.639 4.527 -0.000 0.000 0.353 25 F C -1.585 174.230 175.800 0.023 0.000 1.113 25 F CA -2.449 55.563 58.000 0.020 0.000 1.262 25 F CB 0.265 39.278 39.000 0.022 0.000 1.146 25 F HN -0.068 nan 8.300 nan 0.000 0.578 26 P HA 0.017 nan 4.420 nan 0.000 0.267 26 P C 0.642 178.000 177.300 0.097 0.000 1.328 26 P CA 0.261 63.390 63.100 0.049 0.000 0.990 26 P CB 0.573 32.264 31.700 -0.015 0.000 1.168 27 V N 3.987 123.964 119.914 0.105 0.000 2.490 27 V HA -0.165 3.955 4.120 0.000 0.000 0.250 27 V C 2.731 178.904 176.094 0.131 0.000 1.061 27 V CA 2.594 64.963 62.300 0.115 0.000 1.064 27 V CB -1.423 30.461 31.823 0.101 0.000 0.670 27 V HN 0.546 nan 8.190 nan 0.000 0.461 28 G N -0.271 108.590 108.800 0.102 0.000 2.408 28 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 28 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 28 G C 1.725 176.687 174.900 0.103 0.000 1.150 28 G CA 0.841 45.999 45.100 0.097 0.000 0.776 28 G HN 0.465 nan 8.290 nan 0.000 0.542 29 R N -0.112 120.436 120.500 0.080 0.000 2.062 29 R HA 0.032 4.372 4.340 0.000 0.000 0.229 29 R C 2.524 178.887 176.300 0.104 0.000 1.128 29 R CA 1.141 57.284 56.100 0.072 0.000 0.960 29 R CB -0.396 29.926 30.300 0.036 0.000 0.855 29 R HN 0.182 nan 8.270 nan 0.000 0.432 30 V N 1.036 121.019 119.914 0.114 0.000 2.469 30 V HA -0.254 3.866 4.120 0.000 0.000 0.251 30 V C 2.382 178.554 176.094 0.130 0.000 1.064 30 V CA 1.993 64.360 62.300 0.113 0.000 1.066 30 V CB -0.805 31.084 31.823 0.109 0.000 0.667 30 V HN 0.483 nan 8.190 nan 0.000 0.461 31 H N 0.466 119.571 119.070 0.059 0.000 2.333 31 H HA -0.074 4.482 4.556 -0.000 0.000 0.302 31 H C 2.505 177.868 175.328 0.059 0.000 1.075 31 H CA 1.875 57.956 56.048 0.055 0.000 1.348 31 H CB -0.081 29.709 29.762 0.046 0.000 1.393 31 H HN 0.215 nan 8.280 nan 0.000 0.509 32 R N 0.734 121.370 120.500 0.227 0.000 2.096 32 R HA -0.077 4.263 4.340 0.000 0.000 0.235 32 R C 2.519 178.903 176.300 0.141 0.000 1.127 32 R CA 0.943 57.124 56.100 0.135 0.000 0.968 32 R CB -0.417 29.924 30.300 0.070 0.000 0.861 32 R HN 0.344 nan 8.270 nan 0.000 0.440 33 L N 0.601 121.909 121.223 0.142 0.000 2.141 33 L HA -0.162 4.179 4.340 0.000 0.000 0.209 33 L C 2.492 179.495 176.870 0.221 0.000 1.094 33 L CA 0.884 55.813 54.840 0.149 0.000 0.763 33 L CB -0.292 41.845 42.059 0.130 0.000 0.908 33 L HN 0.207 nan 8.230 nan 0.000 0.437 34 L N -0.809 120.540 121.223 0.210 0.000 2.044 34 L HA -0.152 4.188 4.340 0.000 0.000 0.205 34 L C 2.881 179.930 176.870 0.299 0.000 1.075 34 L CA 1.156 56.154 54.840 0.264 0.000 0.747 34 L CB -0.395 41.716 42.059 0.086 0.000 0.903 34 L HN 0.173 nan 8.230 nan 0.000 0.435 35 R N 0.447 121.081 120.500 0.224 0.000 2.070 35 R HA -0.158 4.182 4.340 0.000 0.000 0.233 35 R C 1.899 178.258 176.300 0.099 0.000 1.137 35 R CA 1.320 57.520 56.100 0.167 0.000 0.945 35 R CB -0.288 30.110 30.300 0.164 0.000 0.845 35 R HN 0.313 nan 8.270 nan 0.000 0.430 36 K N 0.051 120.502 120.400 0.085 0.000 2.505 36 K HA 0.045 4.365 4.320 0.000 0.000 0.192 36 K C 1.447 178.034 176.600 -0.022 0.000 1.025 36 K CA 0.462 56.766 56.287 0.029 0.000 1.086 36 K CB 0.507 33.027 32.500 0.033 0.000 0.840 36 K HN 0.252 nan 8.250 nan 0.000 0.514 37 G N 0.944 109.723 108.800 -0.034 0.000 3.042 37 G HA2 -0.068 3.892 3.960 0.000 0.000 0.212 37 G HA3 -0.068 3.892 3.960 0.000 0.000 0.212 37 G C -0.367 174.120 174.900 -0.690 0.000 1.166 37 G CA -0.459 44.462 45.100 -0.300 0.000 0.767 37 G HN 0.378 nan 8.290 nan 0.000 0.546 38 N N -1.046 117.448 118.700 -0.344 0.000 2.608 38 N HA -0.211 4.530 4.740 0.000 0.000 0.273 38 N C -0.263 175.007 175.510 -0.399 0.000 1.133 38 N CA 0.292 53.173 53.050 -0.281 0.000 0.726 38 N CB -0.648 37.698 38.487 -0.234 0.000 0.890 38 N HN 0.450 nan 8.380 nan 0.000 0.548 39 Y N -1.068 119.238 120.300 0.011 0.000 2.585 39 Y HA 0.243 4.794 4.550 0.000 0.000 0.272 39 Y C 0.967 176.868 175.900 0.002 0.000 1.119 39 Y CA 0.570 58.673 58.100 0.005 0.000 1.255 39 Y CB 0.776 39.237 38.460 0.003 0.000 1.284 39 Y HN 0.338 nan 8.280 nan 0.000 0.499 40 S N -1.420 114.369 115.700 0.148 0.000 2.567 40 S HA 0.192 4.662 4.470 0.000 0.000 0.270 40 S C 0.252 174.890 174.600 0.063 0.000 1.152 40 S CA -0.832 57.420 58.200 0.087 0.000 0.835 40 S CB 1.958 65.207 63.200 0.081 0.000 1.115 40 S HN 0.114 nan 8.310 nan 0.000 0.459 41 E N 0.638 120.864 120.200 0.043 0.000 2.077 41 E HA -0.061 4.290 4.350 0.000 0.000 0.193 41 E C 0.080 176.707 176.600 0.045 0.000 0.989 41 E CA 0.989 57.410 56.400 0.035 0.000 0.800 41 E CB 0.170 29.885 29.700 0.025 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.452 42 R N -0.746 119.783 120.500 0.049 0.000 2.744 42 R HA 0.466 4.807 4.340 0.000 0.000 0.279 42 R C -1.236 175.101 176.300 0.061 0.000 0.977 42 R CA -0.685 55.450 56.100 0.058 0.000 0.906 42 R CB 2.638 32.964 30.300 0.044 0.000 1.197 42 R HN -0.184 nan 8.270 nan 0.000 0.463 43 V N 1.590 121.557 119.914 0.087 0.000 2.409 43 V HA 0.451 4.571 4.120 0.000 0.000 0.291 43 V C 0.688 176.800 176.094 0.031 0.000 1.020 43 V CA -0.925 61.403 62.300 0.047 0.000 0.848 43 V CB 1.615 33.465 31.823 0.045 0.000 0.990 43 V HN 0.956 nan 8.190 nan 0.000 0.430 44 G N 2.851 111.640 108.800 -0.017 0.000 2.630 44 G HA2 0.351 4.311 3.960 0.000 0.000 0.236 44 G HA3 0.351 4.311 3.960 0.000 0.000 0.236 44 G C 1.077 175.967 174.900 -0.017 0.000 1.248 44 G CA 0.248 45.345 45.100 -0.005 0.000 0.844 44 G HN 1.083 nan 8.290 nan 0.000 0.588 45 A N 0.887 123.733 122.820 0.044 0.000 1.969 45 A HA 0.133 4.454 4.320 0.000 0.000 0.218 45 A C 2.438 180.044 177.584 0.035 0.000 1.169 45 A CA 2.027 54.112 52.037 0.081 0.000 0.635 45 A CB -0.380 18.672 19.000 0.088 0.000 0.810 45 A HN 1.018 nan 8.150 nan 0.000 0.445 46 G N -1.265 107.548 108.800 0.020 0.000 2.683 46 G HA2 0.256 4.216 3.960 0.000 0.000 0.213 46 G HA3 0.256 4.216 3.960 0.000 0.000 0.213 46 G C 1.543 176.467 174.900 0.039 0.000 1.142 46 G CA 0.966 46.092 45.100 0.042 0.000 0.793 46 G HN 0.648 nan 8.290 nan 0.000 0.534 47 A N 2.202 125.002 122.820 -0.034 0.000 1.883 47 A HA -0.018 4.302 4.320 0.000 0.000 0.217 47 A C 1.001 178.559 177.584 -0.044 0.000 1.186 47 A CA 2.004 54.003 52.037 -0.064 0.000 0.624 47 A CB -1.095 17.829 19.000 -0.127 0.000 0.822 47 A HN 0.397 nan 8.150 nan 0.000 0.444 48 P HA -0.063 nan 4.420 nan 0.000 0.217 48 P C 1.633 178.957 177.300 0.039 0.000 1.151 48 P CA 1.325 64.388 63.100 -0.061 0.000 0.828 48 P CB -0.194 31.423 31.700 -0.139 0.000 0.788 49 V N -0.559 119.387 119.914 0.053 0.000 2.261 49 V HA -0.256 3.864 4.120 0.000 0.000 0.246 49 V C 2.650 178.790 176.094 0.077 0.000 1.047 49 V CA 1.826 64.166 62.300 0.066 0.000 1.015 49 V CB -1.539 30.318 31.823 0.056 0.000 0.642 49 V HN -0.046 nan 8.190 nan 0.000 0.446 50 Y N 0.187 120.472 120.300 -0.025 0.000 2.097 50 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 50 Y C 2.299 178.179 175.900 -0.034 0.000 1.152 50 Y CA 1.955 60.036 58.100 -0.032 0.000 1.136 50 Y CB -0.534 37.902 38.460 -0.041 0.000 0.975 50 Y HN 0.189 nan 8.280 nan 0.000 0.498 51 L N 0.452 121.822 121.223 0.244 0.000 2.043 51 L HA -0.180 4.161 4.340 0.000 0.000 0.212 51 L C 2.383 179.305 176.870 0.087 0.000 1.075 51 L CA 2.260 57.182 54.840 0.136 0.000 0.752 51 L CB -1.455 40.631 42.059 0.045 0.000 0.891 51 L HN 0.265 nan 8.230 nan 0.000 0.432 52 A N -0.642 122.230 122.820 0.086 0.000 1.902 52 A HA -0.105 4.215 4.320 0.000 0.000 0.217 52 A C 2.455 180.025 177.584 -0.022 0.000 1.181 52 A CA 1.908 54.002 52.037 0.095 0.000 0.623 52 A CB -1.159 17.925 19.000 0.140 0.000 0.818 52 A HN 0.588 nan 8.150 nan 0.000 0.443 53 A N -0.651 122.145 122.820 -0.040 0.000 1.933 53 A HA 0.018 4.338 4.320 0.000 0.000 0.218 53 A C 2.205 179.725 177.584 -0.108 0.000 1.175 53 A CA 1.754 53.726 52.037 -0.109 0.000 0.628 53 A CB -0.825 18.065 19.000 -0.183 0.000 0.814 53 A HN 0.392 nan 8.150 nan 0.000 0.444 54 V N 0.005 119.889 119.914 -0.050 0.000 2.427 54 V HA -0.217 3.903 4.120 0.000 0.000 0.248 54 V C 2.527 178.597 176.094 -0.040 0.000 1.051 54 V CA 1.775 64.087 62.300 0.021 0.000 1.048 54 V CB -0.706 31.182 31.823 0.107 0.000 0.666 54 V HN 0.553 nan 8.190 nan 0.000 0.456 55 L N -0.228 120.912 121.223 -0.139 0.000 2.027 55 L HA -0.177 4.163 4.340 0.000 0.000 0.206 55 L C 2.608 179.076 176.870 -0.669 0.000 1.074 55 L CA 1.944 56.621 54.840 -0.272 0.000 0.745 55 L CB -0.565 41.414 42.059 -0.134 0.000 0.898 55 L HN 0.387 nan 8.230 nan 0.000 0.433 56 E N -0.352 119.255 120.200 -0.987 0.000 2.077 56 E HA -0.296 4.054 4.350 0.000 0.000 0.193 56 E C 2.215 178.577 176.600 -0.397 0.000 0.989 56 E CA 1.475 57.243 56.400 -1.053 0.000 0.800 56 E CB -0.173 29.155 29.700 -0.620 0.000 0.746 56 E HN 0.425 nan 8.360 nan 0.000 0.452 57 Y N 1.256 121.372 120.300 -0.306 0.000 2.097 57 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 57 Y C 1.922 177.738 175.900 -0.140 0.000 1.152 57 Y CA 1.752 59.746 58.100 -0.178 0.000 1.136 57 Y CB -0.457 37.919 38.460 -0.140 0.000 0.975 57 Y HN 0.028 nan 8.280 nan 0.000 0.498 58 L N -0.744 120.219 121.223 -0.433 0.000 2.131 58 L HA -0.225 4.115 4.340 0.000 0.000 0.210 58 L C 2.304 178.985 176.870 -0.316 0.000 1.092 58 L CA 1.745 56.323 54.840 -0.437 0.000 0.759 58 L CB -0.867 41.079 42.059 -0.189 0.000 0.903 58 L HN 0.230 nan 8.230 nan 0.000 0.435 59 T N -0.201 114.200 114.554 -0.254 0.000 2.777 59 T HA -0.136 4.214 4.350 0.000 0.000 0.266 59 T C 2.024 176.649 174.700 -0.124 0.000 1.040 59 T CA 1.283 63.305 62.100 -0.130 0.000 1.141 59 T CB -0.159 68.671 68.868 -0.063 0.000 0.868 59 T HN 0.450 nan 8.240 nan 0.000 0.444 60 A N 1.302 124.015 122.820 -0.178 0.000 1.898 60 A HA -0.072 4.248 4.320 0.000 0.000 0.216 60 A C 2.201 179.690 177.584 -0.160 0.000 1.181 60 A CA 1.767 53.730 52.037 -0.124 0.000 0.620 60 A CB -0.549 18.398 19.000 -0.089 0.000 0.819 60 A HN 0.417 nan 8.150 nan 0.000 0.442 61 E N 0.422 120.441 120.200 -0.303 0.000 2.038 61 E HA -0.168 4.182 4.350 0.000 0.000 0.195 61 E C 1.738 178.248 176.600 -0.150 0.000 1.000 61 E CA 1.666 57.903 56.400 -0.273 0.000 0.803 61 E CB -0.372 29.054 29.700 -0.456 0.000 0.750 61 E HN 0.631 nan 8.360 nan 0.000 0.448 62 I N 0.012 120.500 120.570 -0.137 0.000 2.142 62 I HA -0.277 3.893 4.170 0.000 0.000 0.240 62 I C 2.337 178.428 176.117 -0.043 0.000 1.078 62 I CA 0.921 62.178 61.300 -0.072 0.000 1.343 62 I CB -0.287 37.681 38.000 -0.054 0.000 1.046 62 I HN 0.155 nan 8.210 nan 0.000 0.405 63 L N 0.381 121.581 121.223 -0.039 0.000 2.079 63 L HA -0.253 4.087 4.340 0.000 0.000 0.210 63 L C 2.590 179.446 176.870 -0.023 0.000 1.081 63 L CA 1.443 56.273 54.840 -0.016 0.000 0.752 63 L CB -0.636 41.420 42.059 -0.005 0.000 0.896 63 L HN 0.288 nan 8.230 nan 0.000 0.433 64 E N 1.004 121.182 120.200 -0.036 0.000 2.023 64 E HA -0.221 4.129 4.350 0.000 0.000 0.196 64 E C 2.140 178.722 176.600 -0.029 0.000 1.003 64 E CA 1.611 57.992 56.400 -0.031 0.000 0.809 64 E CB -0.372 29.306 29.700 -0.036 0.000 0.755 64 E HN 0.380 nan 8.360 nan 0.000 0.449 65 L N -0.046 121.158 121.223 -0.031 0.000 2.083 65 L HA -0.094 4.247 4.340 0.000 0.000 0.209 65 L C 2.555 179.414 176.870 -0.018 0.000 1.083 65 L CA 1.141 55.967 54.840 -0.023 0.000 0.752 65 L CB -0.553 41.493 42.059 -0.022 0.000 0.899 65 L HN 0.249 nan 8.230 nan 0.000 0.433 66 A N 0.209 123.023 122.820 -0.011 0.000 1.968 66 A HA -0.003 4.317 4.320 0.000 0.000 0.217 66 A C 2.414 179.975 177.584 -0.038 0.000 1.169 66 A CA 1.278 53.319 52.037 0.007 0.000 0.638 66 A CB -1.019 18.002 19.000 0.035 0.000 0.812 66 A HN 0.408 nan 8.150 nan 0.000 0.446 67 G N 0.406 109.182 108.800 -0.040 0.000 2.421 67 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 67 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 67 G C 1.400 176.248 174.900 -0.087 0.000 1.171 67 G CA 1.093 46.157 45.100 -0.060 0.000 0.775 67 G HN 0.517 nan 8.290 nan 0.000 0.543 68 N N 1.405 120.067 118.700 -0.063 0.000 2.084 68 N HA -0.090 4.650 4.740 0.000 0.000 0.190 68 N C 2.517 177.974 175.510 -0.088 0.000 1.030 68 N CA 1.378 54.392 53.050 -0.061 0.000 0.849 68 N CB -0.706 37.759 38.487 -0.037 0.000 1.012 68 N HN 0.301 nan 8.380 nan 0.000 0.423 69 A N 0.995 123.763 122.820 -0.087 0.000 1.948 69 A HA -0.067 4.253 4.320 0.000 0.000 0.220 69 A C 2.369 179.779 177.584 -0.289 0.000 1.177 69 A CA 2.120 54.101 52.037 -0.094 0.000 0.636 69 A CB -0.854 18.146 19.000 0.001 0.000 0.815 69 A HN 0.348 nan 8.150 nan 0.000 0.449 70 A N -0.547 121.981 122.820 -0.487 0.000 1.858 70 A HA -0.161 4.159 4.320 0.000 0.000 0.216 70 A C 2.265 179.665 177.584 -0.307 0.000 1.190 70 A CA 1.685 53.288 52.037 -0.724 0.000 0.617 70 A CB -0.585 18.123 19.000 -0.487 0.000 0.827 70 A HN 0.523 nan 8.150 nan 0.000 0.443 71 R N -0.209 120.183 120.500 -0.180 0.000 2.096 71 R HA -0.186 4.154 4.340 0.000 0.000 0.240 71 R C 0.998 177.253 176.300 -0.074 0.000 1.139 71 R CA 1.919 57.960 56.100 -0.098 0.000 0.952 71 R CB -0.484 29.775 30.300 -0.069 0.000 0.854 71 R HN 0.471 nan 8.270 nan 0.000 0.436 72 D N -0.558 119.799 120.400 -0.072 0.000 2.403 72 D HA -0.129 4.511 4.640 0.000 0.000 0.227 72 D C 0.689 176.975 176.300 -0.023 0.000 0.995 72 D CA 0.880 54.858 54.000 -0.038 0.000 0.928 72 D CB -0.288 40.496 40.800 -0.026 0.000 0.887 72 D HN 0.461 nan 8.370 nan 0.000 0.529 73 N N 0.346 119.024 118.700 -0.037 0.000 2.170 73 N HA -0.009 4.731 4.740 0.000 0.000 0.222 73 N C -0.395 175.120 175.510 0.008 0.000 1.218 73 N CA -0.188 52.868 53.050 0.010 0.000 0.889 73 N CB 0.225 38.758 38.487 0.077 0.000 1.083 73 N HN -0.202 nan 8.380 nan 0.000 0.520 74 K N 0.006 120.396 120.400 -0.016 0.000 3.129 74 K HA -0.179 4.141 4.320 0.000 0.000 0.273 74 K C -1.019 175.578 176.600 -0.005 0.000 1.123 74 K CA 0.706 56.988 56.287 -0.009 0.000 0.800 74 K CB -0.940 31.562 32.500 0.003 0.000 1.238 74 K HN 0.116 nan 8.250 nan 0.000 0.492 75 K N -0.499 119.885 120.400 -0.025 0.000 2.259 75 K HA 0.306 4.626 4.320 0.000 0.000 0.249 75 K C 0.962 177.536 176.600 -0.044 0.000 0.942 75 K CA -0.140 56.141 56.287 -0.010 0.000 0.816 75 K CB 1.516 34.039 32.500 0.037 0.000 1.155 75 K HN 0.133 nan 8.250 nan 0.000 0.428 76 T N -1.339 113.206 114.554 -0.014 0.000 3.001 76 T HA 0.180 4.530 4.350 0.000 0.000 0.251 76 T C 0.418 175.114 174.700 -0.006 0.000 1.040 76 T CA -0.126 61.962 62.100 -0.019 0.000 0.985 76 T CB 0.128 68.991 68.868 -0.007 0.000 1.011 76 T HN 0.356 nan 8.240 nan 0.000 0.509 77 R N 1.309 121.823 120.500 0.023 0.000 2.265 77 R HA 0.556 4.897 4.340 0.000 0.000 0.328 77 R C -0.827 175.542 176.300 0.114 0.000 0.969 77 R CA -0.847 55.284 56.100 0.050 0.000 0.832 77 R CB 0.538 30.869 30.300 0.051 0.000 1.139 77 R HN 0.315 nan 8.270 nan 0.000 0.457 78 I N 7.127 127.760 120.570 0.106 0.000 2.598 78 I HA 0.057 4.227 4.170 0.000 0.000 0.284 78 I C 0.727 176.971 176.117 0.212 0.000 1.140 78 I CA 0.271 61.701 61.300 0.217 0.000 1.420 78 I CB 0.400 38.465 38.000 0.108 0.000 1.387 78 I HN 0.568 nan 8.210 nan 0.000 0.553 79 I N 4.010 124.732 120.570 0.254 0.000 3.264 79 I HA 0.510 4.680 4.170 0.000 0.000 0.309 79 I C -2.290 173.783 176.117 -0.073 0.000 1.099 79 I CA -2.375 58.919 61.300 -0.010 0.000 0.989 79 I CB 1.084 39.007 38.000 -0.128 0.000 1.250 79 I HN 0.193 nan 8.210 nan 0.000 0.478 80 P HA -0.169 nan 4.420 nan 0.000 0.215 80 P C 1.477 178.723 177.300 -0.089 0.000 1.157 80 P CA 1.257 64.320 63.100 -0.061 0.000 0.874 80 P CB -0.080 31.590 31.700 -0.052 0.000 0.790 81 R N -0.352 120.038 120.500 -0.182 0.000 2.103 81 R HA -0.195 4.145 4.340 0.000 0.000 0.242 81 R C 2.128 178.363 176.300 -0.108 0.000 1.142 81 R CA 2.038 58.030 56.100 -0.180 0.000 0.960 81 R CB -1.427 28.702 30.300 -0.285 0.000 0.858 81 R HN 0.437 nan 8.270 nan 0.000 0.439 82 H N -0.606 118.463 119.070 -0.002 0.000 2.357 82 H HA -0.024 4.532 4.556 0.000 0.000 0.301 82 H C 2.179 177.504 175.328 -0.005 0.000 1.082 82 H CA 1.319 57.365 56.048 -0.003 0.000 1.342 82 H CB -0.017 29.743 29.762 -0.003 0.000 1.389 82 H HN 0.091 nan 8.280 nan 0.000 0.511 83 L N 0.442 121.726 121.223 0.101 0.000 2.131 83 L HA -0.200 4.140 4.340 0.000 0.000 0.210 83 L C 2.631 179.519 176.870 0.031 0.000 1.092 83 L CA 1.022 55.894 54.840 0.053 0.000 0.759 83 L CB -0.197 41.882 42.059 0.032 0.000 0.903 83 L HN 0.269 nan 8.230 nan 0.000 0.435 84 Q N 0.577 120.389 119.800 0.020 0.000 2.046 84 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 84 Q C 2.138 178.149 176.000 0.018 0.000 0.975 84 Q CA 1.705 57.514 55.803 0.010 0.000 0.836 84 Q CB -0.258 28.478 28.738 -0.004 0.000 0.896 84 Q HN 0.444 nan 8.270 nan 0.000 0.428 85 L N -0.102 121.141 121.223 0.033 0.000 2.141 85 L HA -0.067 4.273 4.340 0.000 0.000 0.209 85 L C 2.395 179.282 176.870 0.029 0.000 1.094 85 L CA 0.859 55.721 54.840 0.035 0.000 0.763 85 L CB -0.842 41.251 42.059 0.056 0.000 0.908 85 L HN 0.339 nan 8.230 nan 0.000 0.437 86 A N 0.755 123.596 122.820 0.034 0.000 1.858 86 A HA -0.186 4.134 4.320 0.000 0.000 0.216 86 A C 2.198 179.786 177.584 0.007 0.000 1.190 86 A CA 1.512 53.560 52.037 0.018 0.000 0.617 86 A CB -0.583 18.427 19.000 0.016 0.000 0.827 86 A HN 0.291 nan 8.150 nan 0.000 0.443 87 I N -0.839 119.735 120.570 0.007 0.000 2.113 87 I HA -0.242 3.928 4.170 0.000 0.000 0.238 87 I C 2.598 178.716 176.117 0.002 0.000 1.070 87 I CA 1.205 62.505 61.300 0.001 0.000 1.332 87 I CB -0.298 37.703 38.000 0.001 0.000 1.044 87 I HN 0.178 nan 8.210 nan 0.000 0.402 88 R N 0.781 121.284 120.500 0.005 0.000 2.152 88 R HA -0.065 4.275 4.340 0.000 0.000 0.232 88 R C 1.508 177.811 176.300 0.005 0.000 1.117 88 R CA 0.857 56.959 56.100 0.005 0.000 0.981 88 R CB -1.201 29.102 30.300 0.005 0.000 0.870 88 R HN 0.429 nan 8.270 nan 0.000 0.451 89 N N 1.141 119.845 118.700 0.006 0.000 2.461 89 N HA -0.067 4.673 4.740 0.000 0.000 0.188 89 N C -0.596 174.916 175.510 0.004 0.000 1.134 89 N CA 0.351 53.405 53.050 0.006 0.000 0.878 89 N CB 0.131 38.623 38.487 0.008 0.000 0.972 89 N HN 0.224 nan 8.380 nan 0.000 0.456 90 D N 0.020 120.421 120.400 0.002 0.000 2.425 90 D HA 0.080 4.720 4.640 0.000 0.000 0.240 90 D C 0.988 177.289 176.300 0.002 0.000 1.080 90 D CA -0.436 53.564 54.000 0.000 0.000 0.836 90 D CB 1.549 42.346 40.800 -0.004 0.000 1.125 90 D HN -0.040 nan 8.370 nan 0.000 0.525 91 E N 2.744 122.946 120.200 0.003 0.000 2.049 91 E HA -0.272 4.078 4.350 0.000 0.000 0.198 91 E C 0.934 177.538 176.600 0.005 0.000 1.007 91 E CA 1.479 57.882 56.400 0.005 0.000 0.809 91 E CB 0.284 29.987 29.700 0.006 0.000 0.749 91 E HN 0.643 nan 8.360 nan 0.000 0.450 92 E N 0.201 120.405 120.200 0.007 0.000 2.072 92 E HA -0.153 4.197 4.350 0.000 0.000 0.191 92 E C 2.379 178.981 176.600 0.004 0.000 0.985 92 E CA 0.850 57.255 56.400 0.009 0.000 0.801 92 E CB -0.058 29.652 29.700 0.017 0.000 0.750 92 E HN 0.352 nan 8.360 nan 0.000 0.452 93 L N 1.169 122.391 121.223 -0.002 0.000 2.083 93 L HA -0.195 4.145 4.340 0.000 0.000 0.209 93 L C 2.424 179.291 176.870 -0.004 0.000 1.083 93 L CA 1.050 55.885 54.840 -0.009 0.000 0.752 93 L CB -0.427 41.621 42.059 -0.018 0.000 0.899 93 L HN 0.173 nan 8.230 nan 0.000 0.433 94 N N 0.553 119.253 118.700 -0.001 0.000 2.069 94 N HA -0.257 4.483 4.740 0.000 0.000 0.191 94 N C 1.846 177.357 175.510 0.002 0.000 1.031 94 N CA 1.559 54.609 53.050 0.001 0.000 0.852 94 N CB -0.029 38.459 38.487 0.002 0.000 1.018 94 N HN 0.124 nan 8.380 nan 0.000 0.423 95 K N -0.272 120.131 120.400 0.004 0.000 2.026 95 K HA -0.123 4.197 4.320 0.000 0.000 0.208 95 K C 1.942 178.545 176.600 0.005 0.000 1.048 95 K CA 1.080 57.370 56.287 0.005 0.000 0.929 95 K CB -0.326 32.178 32.500 0.006 0.000 0.713 95 K HN 0.236 nan 8.250 nan 0.000 0.439 96 L N 1.213 122.439 121.223 0.005 0.000 2.127 96 L HA -0.099 4.241 4.340 0.000 0.000 0.211 96 L C 1.263 178.135 176.870 0.004 0.000 1.089 96 L CA 1.661 56.504 54.840 0.005 0.000 0.757 96 L CB -0.011 42.050 42.059 0.004 0.000 0.899 96 L HN 0.177 nan 8.230 nan 0.000 0.434 97 L N -0.950 120.274 121.223 0.002 0.000 3.017 97 L HA 0.308 4.648 4.340 0.000 0.000 0.255 97 L C 1.898 178.770 176.870 0.004 0.000 1.247 97 L CA 0.236 55.078 54.840 0.003 0.000 1.038 97 L CB -0.315 41.745 42.059 0.001 0.000 1.380 97 L HN 0.222 nan 8.230 nan 0.000 0.548 98 G N 0.237 109.039 108.800 0.004 0.000 2.432 98 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 98 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 98 G C 1.565 176.468 174.900 0.004 0.000 1.135 98 G CA 0.332 45.434 45.100 0.004 0.000 0.767 98 G HN 0.191 nan 8.290 nan 0.000 0.550 99 R N -0.693 119.810 120.500 0.005 0.000 2.359 99 R HA 0.341 4.681 4.340 0.000 0.000 0.231 99 R C -0.123 176.180 176.300 0.006 0.000 0.913 99 R CA -0.278 55.825 56.100 0.006 0.000 1.075 99 R CB 0.100 30.404 30.300 0.007 0.000 1.087 99 R HN 0.187 nan 8.270 nan 0.000 0.515 100 V N 0.390 120.308 119.914 0.006 0.000 2.472 100 V HA 0.347 4.467 4.120 0.000 0.000 0.290 100 V C 0.119 176.215 176.094 0.004 0.000 1.037 100 V CA -0.710 61.593 62.300 0.006 0.000 0.908 100 V CB 1.783 33.610 31.823 0.007 0.000 0.985 100 V HN 0.194 nan 8.190 nan 0.000 0.454 101 T N 4.700 119.256 114.554 0.004 0.000 2.770 101 T HA 0.597 4.947 4.350 0.000 0.000 0.283 101 T C -0.677 174.023 174.700 0.001 0.000 0.988 101 T CA -0.477 61.624 62.100 0.002 0.000 0.957 101 T CB 0.547 69.416 68.868 0.001 0.000 0.930 101 T HN 0.272 nan 8.240 nan 0.000 0.443 102 I N 5.071 125.641 120.570 -0.000 0.000 2.308 102 I HA 0.420 4.590 4.170 0.000 0.000 0.293 102 I C 1.119 177.232 176.117 -0.006 0.000 1.078 102 I CA -0.068 61.231 61.300 -0.002 0.000 1.292 102 I CB 0.407 38.406 38.000 -0.003 0.000 1.423 102 I HN 0.905 nan 8.210 nan 0.000 0.493 103 A N 6.123 128.940 122.820 -0.005 0.000 2.565 103 A HA 0.109 4.429 4.320 0.000 0.000 0.237 103 A C 1.014 178.590 177.584 -0.014 0.000 1.053 103 A CA 0.032 52.065 52.037 -0.008 0.000 0.755 103 A CB 0.026 19.023 19.000 -0.005 0.000 0.980 103 A HN 0.793 nan 8.150 nan 0.000 0.506 104 Q N -0.006 119.784 119.800 -0.017 0.000 2.406 104 Q HA -0.230 4.110 4.340 0.000 0.000 0.236 104 Q C 1.109 177.088 176.000 -0.036 0.000 0.799 104 Q CA 1.519 57.307 55.803 -0.026 0.000 1.286 104 Q CB -2.117 26.604 28.738 -0.029 0.000 1.615 104 Q HN 1.285 nan 8.270 nan 0.000 0.621 105 G N -0.404 108.379 108.800 -0.028 0.000 2.683 105 G HA2 0.337 4.297 3.960 0.000 0.000 0.213 105 G HA3 0.337 4.297 3.960 0.000 0.000 0.213 105 G C 0.908 175.792 174.900 -0.027 0.000 1.142 105 G CA 1.050 46.131 45.100 -0.032 0.000 0.793 105 G HN 0.867 nan 8.290 nan 0.000 0.534 106 G N -0.932 107.855 108.800 -0.021 0.000 2.645 106 G HA2 0.084 4.044 3.960 0.000 0.000 0.246 106 G HA3 0.084 4.044 3.960 0.000 0.000 0.246 106 G C 0.068 174.962 174.900 -0.010 0.000 1.322 106 G CA 0.556 45.646 45.100 -0.016 0.000 0.898 106 G HN 1.528 nan 8.290 nan 0.000 0.573 107 V N -2.341 117.569 119.914 -0.007 0.000 3.046 107 V HA 0.827 4.947 4.120 0.000 0.000 0.316 107 V C 0.775 176.868 176.094 -0.001 0.000 1.104 107 V CA -1.320 60.978 62.300 -0.003 0.000 1.006 107 V CB 1.785 33.607 31.823 -0.002 0.000 1.058 107 V HN 1.038 nan 8.190 nan 0.000 0.440 108 L N 3.973 125.197 121.223 0.002 0.000 2.410 108 L HA 0.351 4.691 4.340 0.000 0.000 0.273 108 L C -1.773 175.099 176.870 0.004 0.000 1.152 108 L CA -1.353 53.490 54.840 0.005 0.000 0.855 108 L CB 0.864 42.926 42.059 0.006 0.000 1.129 108 L HN 0.609 nan 8.230 nan 0.000 0.463 109 P HA 0.033 nan 4.420 nan 0.000 0.264 109 P C -1.011 176.292 177.300 0.004 0.000 1.193 109 P CA 0.050 63.152 63.100 0.004 0.000 0.763 109 P CB 0.694 32.398 31.700 0.006 0.000 0.810 110 N N 3.098 121.800 118.700 0.003 0.000 2.839 110 N HA 0.263 5.003 4.740 0.000 0.000 0.258 110 N C -1.780 173.731 175.510 0.002 0.000 1.150 110 N CA -0.394 52.657 53.050 0.003 0.000 0.957 110 N CB 0.530 39.019 38.487 0.003 0.000 1.560 110 N HN 0.203 nan 8.380 nan 0.000 0.588 111 I N 2.662 123.233 120.570 0.002 0.000 2.382 111 I HA 0.290 4.460 4.170 0.000 0.000 0.286 111 I C 0.053 176.171 176.117 0.002 0.000 1.002 111 I CA -0.952 60.349 61.300 0.002 0.000 1.135 111 I CB 1.641 39.642 38.000 0.002 0.000 1.288 111 I HN 0.335 nan 8.210 nan 0.000 0.448 112 Q N 4.284 124.085 119.800 0.002 0.000 2.308 112 Q HA -0.035 4.305 4.340 0.000 0.000 0.313 112 Q C 1.254 177.255 176.000 0.001 0.000 1.075 112 Q CA 0.191 55.995 55.803 0.001 0.000 0.995 112 Q CB 0.648 29.387 28.738 0.001 0.000 1.107 112 Q HN 0.882 nan 8.270 nan 0.000 0.380 113 A N 4.037 126.858 122.820 0.001 0.000 1.927 113 A HA -0.211 4.109 4.320 0.000 0.000 0.220 113 A C 1.868 179.453 177.584 0.001 0.000 1.185 113 A CA 2.081 54.119 52.037 0.001 0.000 0.639 113 A CB -0.520 18.481 19.000 0.001 0.000 0.820 113 A HN 0.578 nan 8.150 nan 0.000 0.451 114 V N -0.390 119.524 119.914 0.001 0.000 2.867 114 V HA -0.190 3.930 4.120 0.000 0.000 0.260 114 V C 2.144 178.238 176.094 0.001 0.000 1.099 114 V CA 1.609 63.910 62.300 0.001 0.000 1.122 114 V CB -0.854 30.970 31.823 0.001 0.000 0.708 114 V HN 0.552 nan 8.190 nan 0.000 0.490 115 L N -0.907 120.317 121.223 0.001 0.000 2.477 115 L HA 0.212 4.552 4.340 0.000 0.000 0.220 115 L C 0.844 177.714 176.870 0.001 0.000 1.106 115 L CA 0.260 55.101 54.840 0.001 0.000 0.851 115 L CB -0.071 41.988 42.059 0.001 0.000 0.994 115 L HN 0.247 nan 8.230 nan 0.000 0.462 116 L N -0.140 121.083 121.223 0.001 0.000 2.418 116 L HA 0.221 4.561 4.340 0.000 0.000 0.265 116 L C -1.513 175.358 176.870 0.001 0.000 1.143 116 L CA -1.563 53.277 54.840 0.001 0.000 0.809 116 L CB -0.061 41.998 42.059 0.001 0.000 1.124 116 L HN -0.105 nan 8.230 nan 0.000 0.456 117 P HA 0.292 nan 4.420 nan 0.000 0.337 117 P C -0.587 176.713 177.300 0.001 0.000 1.404 117 P CA -0.481 62.620 63.100 0.001 0.000 0.864 117 P CB 0.310 32.011 31.700 0.001 0.000 2.124 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543