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 1flt_1_W DATA FIRST_RESID 12 DATA SEQUENCE HEVVKFMDVY QRSYcHPIET LVDIFQEYPD EIEYIFKPSC VPLMRcGGCc DATA SEQUENCE NDEGLEcVPT EESNITMQIM RIKPHQGQHI GEMSFLQHNK cEcRPKKD 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.335 175.328 0.011 0.000 0.993 12 H CA 0.000 56.055 56.048 0.011 0.000 1.023 12 H CB 0.000 29.770 29.762 0.012 0.000 1.292 13 E N 1.184 121.413 120.200 0.049 0.000 2.743 13 E HA 0.248 4.598 4.350 0.000 0.000 0.222 13 E C -0.856 175.777 176.600 0.056 0.000 0.959 13 E CA 0.108 56.534 56.400 0.043 0.000 1.198 13 E CB 2.011 31.713 29.700 0.003 0.000 1.100 13 E HN 0.069 nan 8.360 nan 0.000 0.518 14 V N 1.178 121.152 119.914 0.100 0.000 3.007 14 V HA 0.302 4.422 4.120 0.000 0.000 0.311 14 V C -0.278 175.899 176.094 0.139 0.000 1.120 14 V CA -1.081 61.277 62.300 0.097 0.000 0.980 14 V CB 2.397 34.259 31.823 0.066 0.000 1.033 14 V HN -0.139 nan 8.190 nan 0.000 0.429 15 V N 4.068 124.038 119.914 0.094 0.000 2.455 15 V HA 0.208 4.328 4.120 0.000 0.000 0.273 15 V C 0.546 176.699 176.094 0.098 0.000 1.045 15 V CA -0.579 61.768 62.300 0.079 0.000 0.976 15 V CB 0.823 32.673 31.823 0.044 0.000 0.993 15 V HN 0.958 nan 8.190 nan 0.000 0.475 16 K N 4.366 124.828 120.400 0.104 0.000 2.382 16 K HA 0.069 4.389 4.320 0.000 0.000 0.275 16 K C 0.944 177.618 176.600 0.123 0.000 1.009 16 K CA -0.212 56.156 56.287 0.134 0.000 0.970 16 K CB 0.522 33.093 32.500 0.118 0.000 0.934 16 K HN 0.432 nan 8.250 nan 0.000 0.479 17 F N 3.584 123.570 119.950 0.060 0.000 2.063 17 F HA -0.311 4.216 4.527 -0.001 0.000 0.298 17 F C 1.881 177.730 175.800 0.083 0.000 1.105 17 F CA 1.952 59.993 58.000 0.068 0.000 1.215 17 F CB -0.111 38.918 39.000 0.048 0.000 0.972 17 F HN 0.594 nan 8.300 nan 0.000 0.483 18 M N 0.219 119.829 119.600 0.017 0.000 2.149 18 M HA -0.219 4.261 4.480 0.000 0.000 0.261 18 M C 1.769 178.009 176.300 -0.099 0.000 1.064 18 M CA 1.655 56.909 55.300 -0.077 0.000 1.102 18 M CB -1.334 31.291 32.600 0.043 0.000 1.369 18 M HN 0.203 nan 8.290 nan 0.000 0.408 19 D N -0.035 120.328 120.400 -0.061 0.000 2.117 19 D HA -0.077 4.563 4.640 0.000 0.000 0.198 19 D C 2.238 178.492 176.300 -0.076 0.000 0.982 19 D CA 0.986 54.956 54.000 -0.051 0.000 0.828 19 D CB -0.299 40.486 40.800 -0.026 0.000 0.967 19 D HN 0.164 nan 8.370 nan 0.000 0.464 20 V N 0.615 120.465 119.914 -0.107 0.000 2.332 20 V HA -0.277 3.843 4.120 0.000 0.000 0.248 20 V C 2.221 178.223 176.094 -0.153 0.000 1.055 20 V CA 1.456 63.689 62.300 -0.111 0.000 1.038 20 V CB -0.736 31.028 31.823 -0.097 0.000 0.651 20 V HN 0.164 nan 8.190 nan 0.000 0.450 21 Y N 0.961 121.024 120.300 -0.395 0.000 2.133 21 Y HA -0.236 4.316 4.550 0.003 0.000 0.287 21 Y C 2.748 178.557 175.900 -0.151 0.000 1.134 21 Y CA 1.996 59.900 58.100 -0.326 0.000 1.133 21 Y CB -0.289 37.835 38.460 -0.560 0.000 0.987 21 Y HN 0.253 nan 8.280 nan 0.000 0.502 22 Q N -0.309 119.526 119.800 0.058 0.000 2.170 22 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 22 Q C 2.150 178.087 176.000 -0.105 0.000 0.976 22 Q CA 1.563 57.373 55.803 0.011 0.000 0.858 22 Q CB -0.156 28.584 28.738 0.003 0.000 0.907 22 Q HN 0.497 nan 8.270 nan 0.000 0.433 23 R N -0.046 120.392 120.500 -0.103 0.000 2.240 23 R HA -0.009 4.331 4.340 0.000 0.000 0.203 23 R C 2.165 178.426 176.300 -0.065 0.000 1.011 23 R CA 1.224 57.260 56.100 -0.107 0.000 1.007 23 R CB 0.206 30.472 30.300 -0.056 0.000 0.911 23 R HN 0.200 nan 8.270 nan 0.000 0.468 24 S N -1.323 114.327 115.700 -0.083 0.000 2.505 24 S HA 0.022 4.492 4.470 0.000 0.000 0.216 24 S C 0.399 174.973 174.600 -0.045 0.000 1.018 24 S CA -0.564 57.609 58.200 -0.045 0.000 0.911 24 S CB -0.128 63.017 63.200 -0.091 0.000 0.818 24 S HN 0.229 nan 8.310 nan 0.000 0.497 25 Y N 2.882 123.031 120.300 -0.251 0.000 2.610 25 Y HA 0.224 4.779 4.550 0.008 0.000 0.332 25 Y C 0.906 176.825 175.900 0.032 0.000 1.201 25 Y CA -1.022 56.938 58.100 -0.233 0.000 1.465 25 Y CB 0.231 38.484 38.460 -0.346 0.000 1.283 25 Y HN 0.398 nan 8.280 nan 0.000 0.563 26 c N 9.778 128.009 118.600 -0.615 0.000 1.694 26 c HA 0.015 4.585 4.570 0.000 0.000 0.433 26 c C -0.231 173.889 174.090 0.050 0.000 1.519 26 c CA 0.921 57.050 56.329 -0.333 0.000 1.542 26 c CB -2.606 39.562 42.510 -0.571 0.000 2.847 26 c HN 0.990 nan 8.230 nan 0.000 0.589 27 H N 3.450 122.479 119.070 -0.069 0.000 2.987 27 H HA 0.490 5.047 4.556 0.002 0.000 0.316 27 H C -3.487 171.843 175.328 0.004 0.000 1.380 27 H CA -1.894 54.155 56.048 0.002 0.000 1.160 27 H CB 0.541 30.325 29.762 0.036 0.000 1.865 27 H HN 0.271 nan 8.280 nan 0.000 0.521 28 P HA 0.362 nan 4.420 nan 0.000 0.276 28 P C -0.370 176.787 177.300 -0.238 0.000 1.243 28 P CA -0.051 62.981 63.100 -0.114 0.000 0.768 28 P CB 0.698 32.408 31.700 0.016 0.000 0.856 29 I N 0.830 121.246 120.570 -0.258 0.000 2.865 29 I HA 0.315 4.485 4.170 0.000 0.000 0.302 29 I C -0.277 175.763 176.117 -0.130 0.000 1.140 29 I CA -1.396 59.781 61.300 -0.205 0.000 1.021 29 I CB 2.262 40.087 38.000 -0.292 0.000 1.233 29 I HN 0.198 nan 8.210 nan 0.000 0.427 30 E N 3.896 124.044 120.200 -0.087 0.000 2.415 30 E HA 0.150 4.500 4.350 0.000 0.000 0.260 30 E C -1.296 175.246 176.600 -0.097 0.000 1.016 30 E CA 0.348 56.697 56.400 -0.086 0.000 0.924 30 E CB 0.558 30.220 29.700 -0.064 0.000 0.961 30 E HN 0.549 nan 8.360 nan 0.000 0.459 31 T N 5.375 119.860 114.554 -0.114 0.000 2.848 31 T HA 0.326 4.676 4.350 0.000 0.000 0.285 31 T C -0.332 174.295 174.700 -0.122 0.000 0.995 31 T CA -0.686 61.346 62.100 -0.113 0.000 0.970 31 T CB 0.698 69.490 68.868 -0.127 0.000 0.976 31 T HN 0.403 nan 8.240 nan 0.000 0.441 32 L N 3.347 124.507 121.223 -0.104 0.000 2.283 32 L HA 0.498 4.838 4.340 0.000 0.000 0.287 32 L C -0.429 176.373 176.870 -0.113 0.000 1.073 32 L CA -0.703 54.069 54.840 -0.114 0.000 0.822 32 L CB 0.626 42.632 42.059 -0.089 0.000 1.186 32 L HN 0.335 nan 8.230 nan 0.000 0.436 33 V N 2.309 122.133 119.914 -0.150 0.000 2.459 33 V HA 0.156 4.276 4.120 0.000 0.000 0.295 33 V C -0.092 175.929 176.094 -0.122 0.000 1.029 33 V CA -0.787 61.438 62.300 -0.125 0.000 0.874 33 V CB 2.031 33.769 31.823 -0.143 0.000 0.985 33 V HN 0.661 nan 8.190 nan 0.000 0.438 34 D N 2.706 123.074 120.400 -0.054 0.000 2.425 34 D HA 0.162 4.802 4.640 0.000 0.000 0.247 34 D C 1.096 177.383 176.300 -0.023 0.000 1.147 34 D CA 0.071 54.049 54.000 -0.036 0.000 0.879 34 D CB 0.863 41.692 40.800 0.048 0.000 1.179 34 D HN 0.473 nan 8.370 nan 0.000 0.456 35 I N 3.071 123.570 120.570 -0.118 0.000 2.361 35 I HA -0.227 3.943 4.170 0.000 0.000 0.251 35 I C 1.395 177.582 176.117 0.117 0.000 1.133 35 I CA 0.466 61.719 61.300 -0.077 0.000 1.413 35 I CB -0.217 37.537 38.000 -0.411 0.000 1.073 35 I HN 0.531 nan 8.210 nan 0.000 0.424 36 F N 0.929 121.012 119.950 0.222 0.000 2.269 36 F HA -0.230 4.294 4.527 -0.003 0.000 0.301 36 F C 2.655 178.562 175.800 0.177 0.000 1.082 36 F CA 1.323 59.475 58.000 0.254 0.000 1.360 36 F CB -0.963 38.166 39.000 0.215 0.000 1.041 36 F HN 0.204 nan 8.300 nan 0.000 0.512 37 Q N 0.274 120.253 119.800 0.298 0.000 2.172 37 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 37 Q C 1.637 177.728 176.000 0.150 0.000 0.964 37 Q CA 1.393 57.305 55.803 0.182 0.000 0.855 37 Q CB 0.071 28.881 28.738 0.120 0.000 0.918 37 Q HN 0.287 nan 8.270 nan 0.000 0.444 38 E N -0.549 119.768 120.200 0.194 0.000 2.250 38 E HA -0.045 4.305 4.350 0.000 0.000 0.192 38 E C -0.140 176.434 176.600 -0.042 0.000 0.986 38 E CA 0.597 57.077 56.400 0.132 0.000 0.849 38 E CB 0.371 30.277 29.700 0.343 0.000 0.797 38 E HN 0.379 nan 8.360 nan 0.000 0.482 39 Y N 0.937 121.311 120.300 0.124 0.000 2.562 39 Y HA 0.217 4.768 4.550 0.002 0.000 0.363 39 Y C -1.706 174.342 175.900 0.247 0.000 0.991 39 Y CA -2.067 56.114 58.100 0.135 0.000 1.121 39 Y CB 1.266 39.776 38.460 0.083 0.000 1.159 39 Y HN -0.032 nan 8.280 nan 0.000 0.651 40 P HA -0.137 nan 4.420 nan 0.000 0.228 40 P C 0.521 177.918 177.300 0.162 0.000 1.151 40 P CA 1.407 64.623 63.100 0.194 0.000 0.770 40 P CB 0.389 32.153 31.700 0.107 0.000 0.786 41 D N -0.811 119.701 120.400 0.186 0.000 2.340 41 D HA -0.012 4.628 4.640 0.000 0.000 0.217 41 D C 0.636 177.068 176.300 0.221 0.000 1.081 41 D CA 0.130 54.224 54.000 0.157 0.000 0.842 41 D CB -0.255 40.619 40.800 0.124 0.000 0.934 41 D HN 0.215 nan 8.370 nan 0.000 0.511 42 E N 0.666 121.075 120.200 0.348 0.000 2.989 42 E HA 0.149 4.499 4.350 0.000 0.000 0.207 42 E C 0.946 177.789 176.600 0.405 0.000 0.989 42 E CA -0.271 56.403 56.400 0.457 0.000 1.186 42 E CB 0.653 30.773 29.700 0.701 0.000 1.141 42 E HN 0.135 nan 8.360 nan 0.000 0.454 43 I N 1.554 122.213 120.570 0.148 0.000 3.334 43 I HA -0.178 3.992 4.170 0.000 0.000 0.282 43 I C 2.256 178.297 176.117 -0.127 0.000 1.313 43 I CA 1.050 62.285 61.300 -0.108 0.000 1.396 43 I CB -0.982 36.866 38.000 -0.253 0.000 1.054 43 I HN 0.301 nan 8.210 nan 0.000 0.495 44 E N 1.108 121.232 120.200 -0.127 0.000 2.274 44 E HA -0.177 4.173 4.350 0.000 0.000 0.194 44 E C 0.105 176.477 176.600 -0.379 0.000 0.996 44 E CA 0.633 56.870 56.400 -0.270 0.000 0.840 44 E CB -0.311 29.180 29.700 -0.348 0.000 0.772 44 E HN 0.376 nan 8.360 nan 0.000 0.491 45 Y N 0.270 120.479 120.300 -0.151 0.000 2.403 45 Y HA 0.379 4.928 4.550 -0.001 0.000 0.323 45 Y C 0.713 176.409 175.900 -0.341 0.000 1.226 45 Y CA -1.093 56.807 58.100 -0.334 0.000 1.235 45 Y CB 0.977 39.009 38.460 -0.713 0.000 1.248 45 Y HN -0.123 nan 8.280 nan 0.000 0.489 46 I N 3.028 123.518 120.570 -0.133 0.000 2.362 46 I HA 0.225 4.395 4.170 0.000 0.000 0.289 46 I C -0.932 175.042 176.117 -0.238 0.000 0.994 46 I CA -1.017 60.237 61.300 -0.076 0.000 1.158 46 I CB 0.463 38.466 38.000 0.005 0.000 1.315 46 I HN 0.417 nan 8.210 nan 0.000 0.451 47 F N 5.555 125.474 119.950 -0.053 0.000 2.399 47 F HA 0.488 5.015 4.527 -0.001 0.000 0.334 47 F C 0.561 176.282 175.800 -0.133 0.000 1.097 47 F CA -0.634 57.280 58.000 -0.143 0.000 1.076 47 F CB 1.155 40.003 39.000 -0.253 0.000 1.162 47 F HN 0.165 nan 8.300 nan 0.000 0.495 48 K N 3.891 124.340 120.400 0.082 0.000 2.507 48 K HA 0.365 4.685 4.320 0.000 0.000 0.252 48 K C -2.756 173.835 176.600 -0.015 0.000 0.943 48 K CA -1.858 54.436 56.287 0.011 0.000 0.808 48 K CB 2.327 34.825 32.500 -0.003 0.000 1.142 48 K HN 0.263 nan 8.250 nan 0.000 0.426 49 P HA 0.005 nan 4.420 nan 0.000 0.274 49 P C 0.401 177.666 177.300 -0.060 0.000 1.246 49 P CA -0.243 62.826 63.100 -0.051 0.000 0.795 49 P CB 0.878 32.533 31.700 -0.074 0.000 1.006 50 S N -0.965 114.696 115.700 -0.065 0.000 2.562 50 S HA 0.072 4.542 4.470 0.000 0.000 0.221 50 S C 0.949 175.458 174.600 -0.153 0.000 0.975 50 S CA -0.052 58.087 58.200 -0.102 0.000 0.918 50 S CB -1.233 61.922 63.200 -0.074 0.000 0.772 50 S HN 0.730 nan 8.310 nan 0.000 0.531 51 C N 0.291 119.504 119.300 -0.145 0.000 2.994 51 C HA 0.951 5.411 4.460 0.000 0.000 0.304 51 C C -0.545 174.309 174.990 -0.228 0.000 1.273 51 C CA -0.690 58.223 59.018 -0.175 0.000 1.537 51 C CB 1.198 28.866 27.740 -0.121 0.000 2.001 51 C HN 0.555 nan 8.230 nan 0.000 0.471 52 V N -1.848 117.878 119.914 -0.313 0.000 2.962 52 V HA 0.903 5.023 4.120 0.000 0.000 0.313 52 V C -2.923 172.989 176.094 -0.303 0.000 1.099 52 V CA -2.016 60.062 62.300 -0.371 0.000 0.971 52 V CB 1.848 33.249 31.823 -0.703 0.000 1.028 52 V HN 0.894 nan 8.190 nan 0.000 0.430 53 P HA 0.561 nan 4.420 nan 0.000 0.287 53 P C -1.132 176.055 177.300 -0.189 0.000 1.307 53 P CA -0.112 62.881 63.100 -0.178 0.000 0.777 53 P CB 1.019 32.642 31.700 -0.128 0.000 0.883 54 L N 3.511 124.624 121.223 -0.182 0.000 2.388 54 L HA 0.519 4.859 4.340 0.000 0.000 0.264 54 L C 0.346 177.126 176.870 -0.150 0.000 0.998 54 L CA -1.240 53.499 54.840 -0.168 0.000 0.817 54 L CB 2.074 44.012 42.059 -0.200 0.000 1.338 54 L HN 0.141 nan 8.230 nan 0.000 0.414 55 M N 3.205 122.730 119.600 -0.125 0.000 2.184 55 M HA 0.361 4.841 4.480 0.000 0.000 0.351 55 M C -0.361 175.820 176.300 -0.198 0.000 1.395 55 M CA 0.261 55.491 55.300 -0.117 0.000 1.117 55 M CB 0.154 32.720 32.600 -0.057 0.000 1.708 55 M HN 0.420 nan 8.290 nan 0.000 0.468 56 R N 1.267 121.642 120.500 -0.209 0.000 2.698 56 R HA 0.423 4.763 4.340 0.000 0.000 0.275 56 R C -1.234 175.020 176.300 -0.077 0.000 1.001 56 R CA -0.597 55.316 56.100 -0.311 0.000 0.896 56 R CB 1.762 31.858 30.300 -0.340 0.000 1.218 56 R HN 0.690 nan 8.270 nan 0.000 0.462 57 c N 1.518 120.234 118.600 0.193 0.000 2.634 57 c HA 0.500 5.070 4.570 0.000 0.000 0.418 57 c C 1.192 175.254 174.090 -0.046 0.000 1.373 57 c CA 0.341 56.715 56.329 0.075 0.000 1.756 57 c CB -0.537 42.042 42.510 0.115 0.000 2.589 57 c HN 0.816 nan 8.230 nan 0.000 0.602 58 G N 1.319 110.030 108.800 -0.149 0.000 2.682 58 G HA2 0.809 4.769 3.960 0.000 0.000 0.290 58 G HA3 0.809 4.769 3.960 0.000 0.000 0.290 58 G C -0.466 174.335 174.900 -0.164 0.000 1.425 58 G CA 0.418 45.426 45.100 -0.153 0.000 0.807 58 G HN 1.597 nan 8.290 nan 0.000 0.482 59 G N -1.922 106.809 108.800 -0.115 0.000 2.466 59 G HA2 0.383 4.343 3.960 0.000 0.000 0.316 59 G HA3 0.383 4.343 3.960 0.000 0.000 0.316 59 G C 0.012 174.831 174.900 -0.135 0.000 1.270 59 G CA 0.176 45.221 45.100 -0.091 0.000 0.982 59 G HN 2.204 nan 8.290 nan 0.000 0.506 60 C N -2.348 116.841 119.300 -0.184 0.000 2.719 60 C HA 0.791 5.251 4.460 0.000 0.000 0.327 60 C C 1.318 176.107 174.990 -0.334 0.000 1.238 60 C CA -0.116 58.785 59.018 -0.194 0.000 1.727 60 C CB 1.047 28.718 27.740 -0.115 0.000 2.256 60 C HN 1.195 nan 8.230 nan 0.000 0.489 61 c N 0.864 119.337 118.600 -0.213 0.000 3.070 61 c HA 0.244 4.814 4.570 0.000 0.000 0.280 61 c C 0.610 174.708 174.090 0.012 0.000 1.264 61 c CA -0.139 56.086 56.329 -0.174 0.000 1.690 61 c CB -1.824 40.618 42.510 -0.112 0.000 2.049 61 c HN 1.008 nan 8.230 nan 0.000 0.636 62 N N 2.390 121.098 118.700 0.013 0.000 2.725 62 N HA -0.162 4.578 4.740 0.000 0.000 0.251 62 N C -0.852 174.711 175.510 0.088 0.000 1.031 62 N CA 1.742 54.840 53.050 0.080 0.000 0.720 62 N CB -1.043 37.544 38.487 0.167 0.000 0.930 62 N HN 0.730 nan 8.380 nan 0.000 0.543 63 D N -0.603 119.828 120.400 0.053 0.000 2.521 63 D HA 0.051 4.691 4.640 0.000 0.000 0.195 63 D C 0.466 176.782 176.300 0.027 0.000 1.286 63 D CA -0.336 53.693 54.000 0.049 0.000 0.854 63 D CB 0.789 41.624 40.800 0.059 0.000 1.723 63 D HN -0.159 nan 8.370 nan 0.000 0.550 64 E N 1.818 122.032 120.200 0.024 0.000 2.265 64 E HA -0.057 4.293 4.350 0.000 0.000 0.196 64 E C 1.563 178.169 176.600 0.011 0.000 0.996 64 E CA 0.874 57.282 56.400 0.014 0.000 0.832 64 E CB 0.131 29.840 29.700 0.015 0.000 0.756 64 E HN 0.592 nan 8.360 nan 0.000 0.491 65 G N -0.042 108.767 108.800 0.015 0.000 3.088 65 G HA2 0.210 4.170 3.960 0.000 0.000 0.212 65 G HA3 0.210 4.170 3.960 0.000 0.000 0.212 65 G C 0.555 175.461 174.900 0.009 0.000 1.173 65 G CA -0.131 44.976 45.100 0.012 0.000 0.779 65 G HN 0.012 nan 8.290 nan 0.000 0.540 66 L N -0.067 121.160 121.223 0.007 0.000 2.323 66 L HA 0.664 5.004 4.340 0.000 0.000 0.265 66 L C -0.479 176.380 176.870 -0.018 0.000 1.012 66 L CA -1.103 53.736 54.840 -0.001 0.000 0.820 66 L CB 2.363 44.427 42.059 0.009 0.000 1.334 66 L HN 0.267 nan 8.230 nan 0.000 0.427 67 E N 0.030 120.213 120.200 -0.028 0.000 2.356 67 E HA 0.331 4.681 4.350 0.000 0.000 0.275 67 E C -1.637 174.927 176.600 -0.060 0.000 0.904 67 E CA -0.850 55.524 56.400 -0.043 0.000 0.757 67 E CB 2.121 31.802 29.700 -0.031 0.000 1.232 67 E HN 0.507 nan 8.360 nan 0.000 0.442 68 c N 3.283 121.835 118.600 -0.081 0.000 2.373 68 c HA 0.606 5.176 4.570 0.000 0.000 0.354 68 c C 0.051 174.102 174.090 -0.066 0.000 1.249 68 c CA 0.001 56.273 56.329 -0.095 0.000 1.784 68 c CB -1.103 41.330 42.510 -0.129 0.000 2.408 68 c HN 0.498 nan 8.230 nan 0.000 0.542 69 V N 4.881 124.754 119.914 -0.068 0.000 3.040 69 V HA 0.810 4.930 4.120 0.000 0.000 0.312 69 V C -2.709 173.307 176.094 -0.130 0.000 1.115 69 V CA -2.184 60.063 62.300 -0.088 0.000 0.998 69 V CB 1.912 33.691 31.823 -0.073 0.000 1.042 69 V HN 0.709 nan 8.190 nan 0.000 0.433 70 P HA 0.287 nan 4.420 nan 0.000 0.275 70 P C 0.294 177.484 177.300 -0.182 0.000 1.227 70 P CA 0.256 63.158 63.100 -0.330 0.000 0.781 70 P CB 1.423 32.619 31.700 -0.840 0.000 0.906 71 T N -1.495 112.993 114.554 -0.110 0.000 2.975 71 T HA 0.193 4.543 4.350 0.000 0.000 0.257 71 T C 0.242 174.915 174.700 -0.045 0.000 1.003 71 T CA 0.009 62.072 62.100 -0.062 0.000 0.932 71 T CB 0.330 69.181 68.868 -0.029 0.000 1.087 71 T HN 0.492 nan 8.240 nan 0.000 0.512 72 E N 0.472 120.646 120.200 -0.043 0.000 2.290 72 E HA 0.457 4.807 4.350 0.000 0.000 0.274 72 E C -1.735 174.866 176.600 0.001 0.000 0.889 72 E CA -0.471 55.921 56.400 -0.013 0.000 0.760 72 E CB 1.963 31.666 29.700 0.005 0.000 1.206 72 E HN 0.415 nan 8.360 nan 0.000 0.419 73 E N 1.189 121.398 120.200 0.016 0.000 2.416 73 E HA 0.618 4.968 4.350 0.000 0.000 0.273 73 E C -1.225 175.405 176.600 0.050 0.000 0.935 73 E CA -0.814 55.622 56.400 0.059 0.000 0.784 73 E CB 2.126 31.867 29.700 0.069 0.000 1.301 73 E HN 0.527 nan 8.360 nan 0.000 0.454 74 S N 0.319 116.057 115.700 0.064 0.000 2.672 74 S HA 0.540 5.010 4.470 0.000 0.000 0.271 74 S C -1.277 173.352 174.600 0.050 0.000 1.171 74 S CA -1.134 57.093 58.200 0.045 0.000 0.817 74 S CB 1.060 64.282 63.200 0.036 0.000 1.150 74 S HN 0.392 nan 8.310 nan 0.000 0.478 75 N N 0.105 118.829 118.700 0.039 0.000 2.335 75 N HA 0.666 5.406 4.740 0.000 0.000 0.304 75 N C -1.353 174.187 175.510 0.050 0.000 1.135 75 N CA -0.480 52.597 53.050 0.045 0.000 0.817 75 N CB 2.074 40.577 38.487 0.025 0.000 1.294 75 N HN 0.794 nan 8.380 nan 0.000 0.497 76 I N -0.126 120.492 120.570 0.079 0.000 2.647 76 I HA 0.376 4.546 4.170 0.000 0.000 0.295 76 I C -0.898 175.289 176.117 0.116 0.000 1.078 76 I CA -0.310 61.040 61.300 0.082 0.000 1.048 76 I CB 1.941 39.985 38.000 0.074 0.000 1.239 76 I HN 0.299 nan 8.210 nan 0.000 0.421 77 T N 8.019 122.619 114.554 0.077 0.000 2.823 77 T HA 0.660 5.010 4.350 0.000 0.000 0.279 77 T C -0.535 174.211 174.700 0.076 0.000 0.998 77 T CA -0.532 61.609 62.100 0.068 0.000 0.994 77 T CB 1.376 70.256 68.868 0.019 0.000 0.960 77 T HN 0.474 nan 8.240 nan 0.000 0.448 78 M N 1.958 121.618 119.600 0.099 0.000 2.501 78 M HA 0.384 4.864 4.480 0.000 0.000 0.293 78 M C -0.719 175.593 176.300 0.021 0.000 1.192 78 M CA -0.925 54.412 55.300 0.062 0.000 0.886 78 M CB 2.635 35.278 32.600 0.072 0.000 1.710 78 M HN 0.373 nan 8.290 nan 0.000 0.457 79 Q N 2.645 122.439 119.800 -0.011 0.000 2.307 79 Q HA 0.471 4.811 4.340 0.000 0.000 0.259 79 Q C -1.006 174.962 176.000 -0.053 0.000 0.998 79 Q CA 0.044 55.825 55.803 -0.036 0.000 0.923 79 Q CB 1.083 29.802 28.738 -0.032 0.000 1.196 79 Q HN 0.395 nan 8.270 nan 0.000 0.416 80 I N 2.897 123.417 120.570 -0.084 0.000 2.509 80 I HA 0.288 4.458 4.170 0.000 0.000 0.293 80 I C -0.161 175.891 176.117 -0.109 0.000 1.020 80 I CA -1.082 60.160 61.300 -0.095 0.000 1.088 80 I CB 1.601 39.514 38.000 -0.146 0.000 1.267 80 I HN 0.653 nan 8.210 nan 0.000 0.430 81 M N 6.574 126.131 119.600 -0.071 0.000 2.120 81 M HA 0.331 4.811 4.480 0.000 0.000 0.354 81 M C -0.626 175.627 176.300 -0.078 0.000 1.287 81 M CA 0.438 55.684 55.300 -0.090 0.000 1.103 81 M CB 0.190 32.761 32.600 -0.049 0.000 1.623 81 M HN 0.376 nan 8.290 nan 0.000 0.471 82 R N 6.073 126.433 120.500 -0.234 0.000 2.310 82 R HA 0.603 4.943 4.340 0.000 0.000 0.324 82 R C -1.211 175.049 176.300 -0.066 0.000 0.955 82 R CA -0.278 55.671 56.100 -0.251 0.000 0.830 82 R CB 0.852 30.761 30.300 -0.653 0.000 1.154 82 R HN 0.738 nan 8.270 nan 0.000 0.458 83 I N 2.544 123.130 120.570 0.028 0.000 2.378 83 I HA 0.344 4.514 4.170 0.000 0.000 0.291 83 I C -0.216 175.968 176.117 0.113 0.000 0.992 83 I CA -0.779 60.565 61.300 0.073 0.000 1.154 83 I CB 1.734 39.733 38.000 -0.002 0.000 1.315 83 I HN 0.332 nan 8.210 nan 0.000 0.448 84 K N 7.912 128.367 120.400 0.093 0.000 2.413 84 K HA 0.490 4.810 4.320 0.000 0.000 0.257 84 K C -2.632 173.926 176.600 -0.070 0.000 0.946 84 K CA -1.773 54.497 56.287 -0.028 0.000 0.823 84 K CB 1.673 34.159 32.500 -0.024 0.000 1.109 84 K HN 0.131 nan 8.250 nan 0.000 0.427 85 P HA -0.110 nan 4.420 nan 0.000 0.259 85 P C -1.082 176.103 177.300 -0.192 0.000 1.163 85 P CA 0.725 63.664 63.100 -0.267 0.000 0.760 85 P CB 0.182 31.786 31.700 -0.160 0.000 0.762 86 H N -0.313 118.758 119.070 0.002 0.000 2.741 86 H HA -0.220 4.336 4.556 0.000 0.000 0.305 86 H C 0.186 175.518 175.328 0.008 0.000 1.169 86 H CA 1.021 57.072 56.048 0.004 0.000 1.144 86 H CB -1.515 28.245 29.762 -0.003 0.000 1.397 86 H HN 0.575 nan 8.280 nan 0.000 0.409 87 Q N -0.497 119.336 119.800 0.055 0.000 2.528 87 Q HA 0.598 4.938 4.340 0.000 0.000 0.289 87 Q C 0.813 176.846 176.000 0.055 0.000 1.091 87 Q CA -0.214 55.623 55.803 0.058 0.000 0.797 87 Q CB 1.909 30.682 28.738 0.059 0.000 1.466 87 Q HN 0.190 nan 8.270 nan 0.000 0.436 88 G N 0.597 109.436 108.800 0.066 0.000 2.597 88 G HA2 0.203 4.163 3.960 0.000 0.000 0.194 88 G HA3 0.203 4.163 3.960 0.000 0.000 0.194 88 G C -0.797 174.161 174.900 0.097 0.000 1.625 88 G CA 0.189 45.330 45.100 0.068 0.000 1.050 88 G HN 0.634 nan 8.290 nan 0.000 0.531 89 Q N -0.160 119.712 119.800 0.119 0.000 2.353 89 Q HA 0.314 4.654 4.340 0.000 0.000 0.275 89 Q C -1.548 174.551 176.000 0.165 0.000 1.029 89 Q CA -0.872 55.008 55.803 0.128 0.000 0.848 89 Q CB 2.097 30.862 28.738 0.045 0.000 1.390 89 Q HN 0.937 nan 8.270 nan 0.000 0.401 90 H N 0.430 119.506 119.070 0.010 0.000 2.928 90 H HA 0.555 5.111 4.556 0.000 0.000 0.371 90 H C -0.965 174.353 175.328 -0.018 0.000 1.186 90 H CA -0.973 55.074 56.048 -0.002 0.000 1.134 90 H CB 1.295 31.057 29.762 0.001 0.000 1.824 90 H HN 0.507 nan 8.280 nan 0.000 0.554 91 I N 1.530 122.057 120.570 -0.070 0.000 2.395 91 I HA 0.348 4.518 4.170 0.000 0.000 0.289 91 I C 0.864 176.908 176.117 -0.122 0.000 1.023 91 I CA 0.210 61.438 61.300 -0.120 0.000 1.350 91 I CB 0.863 38.840 38.000 -0.038 0.000 1.409 91 I HN 0.813 nan 8.210 nan 0.000 0.507 92 G N 5.717 114.403 108.800 -0.191 0.000 2.666 92 G HA2 0.450 4.410 3.960 0.000 0.000 0.303 92 G HA3 0.450 4.410 3.960 0.000 0.000 0.303 92 G C -0.708 174.117 174.900 -0.125 0.000 1.412 92 G CA -0.496 44.524 45.100 -0.133 0.000 0.979 92 G HN 0.578 nan 8.290 nan 0.000 0.507 93 E N 1.492 121.645 120.200 -0.079 0.000 2.316 93 E HA 0.334 4.684 4.350 0.000 0.000 0.275 93 E C -0.139 176.380 176.600 -0.134 0.000 1.029 93 E CA 0.379 56.733 56.400 -0.076 0.000 0.871 93 E CB 1.232 30.908 29.700 -0.041 0.000 1.022 93 E HN 0.357 nan 8.360 nan 0.000 0.418 94 M N 1.684 121.182 119.600 -0.169 0.000 2.464 94 M HA 0.242 4.722 4.480 0.000 0.000 0.308 94 M C -0.523 175.566 176.300 -0.352 0.000 1.127 94 M CA -0.758 54.331 55.300 -0.352 0.000 0.913 94 M CB 2.276 34.481 32.600 -0.658 0.000 1.689 94 M HN 0.432 nan 8.290 nan 0.000 0.445 95 S N 1.413 116.906 115.700 -0.346 0.000 2.565 95 S HA 0.865 5.335 4.470 0.000 0.000 0.290 95 S C -0.996 173.278 174.600 -0.543 0.000 1.150 95 S CA -0.585 57.459 58.200 -0.261 0.000 1.058 95 S CB 0.956 64.097 63.200 -0.099 0.000 1.032 95 S HN 0.469 nan 8.310 nan 0.000 0.510 96 F N 0.202 120.178 119.950 0.044 0.000 2.599 96 F HA 0.531 5.056 4.527 -0.003 0.000 0.311 96 F C -0.466 175.328 175.800 -0.011 0.000 1.076 96 F CA -1.165 56.846 58.000 0.019 0.000 0.937 96 F CB 1.639 40.637 39.000 -0.004 0.000 1.282 96 F HN 0.552 nan 8.300 nan 0.000 0.460 97 L N 2.640 123.963 121.223 0.167 0.000 2.331 97 L HA 0.396 4.736 4.340 0.000 0.000 0.278 97 L C -0.621 176.282 176.870 0.055 0.000 1.106 97 L CA 0.256 55.155 54.840 0.097 0.000 0.824 97 L CB 0.628 42.741 42.059 0.090 0.000 1.142 97 L HN 0.538 nan 8.230 nan 0.000 0.443 98 Q N 3.694 123.529 119.800 0.059 0.000 2.342 98 Q HA 0.356 4.696 4.340 0.000 0.000 0.267 98 Q C -1.279 174.793 176.000 0.122 0.000 1.038 98 Q CA -0.691 55.114 55.803 0.003 0.000 0.832 98 Q CB 1.851 30.597 28.738 0.014 0.000 1.323 98 Q HN 0.680 nan 8.270 nan 0.000 0.448 99 H N 1.502 120.567 119.070 -0.008 0.000 2.527 99 H HA 0.243 4.796 4.556 -0.005 0.000 0.321 99 H C 0.307 175.631 175.328 -0.007 0.000 1.087 99 H CA -0.635 55.406 56.048 -0.011 0.000 1.337 99 H CB 1.148 30.896 29.762 -0.024 0.000 1.440 99 H HN 0.526 nan 8.280 nan 0.000 0.490 100 N N 2.046 120.819 118.700 0.122 0.000 2.348 100 N HA 0.016 4.756 4.740 0.000 0.000 0.183 100 N C -0.051 175.494 175.510 0.059 0.000 1.094 100 N CA 0.469 53.562 53.050 0.071 0.000 0.885 100 N CB 1.100 39.617 38.487 0.050 0.000 1.065 100 N HN 0.526 nan 8.380 nan 0.000 0.472 101 K N 0.074 120.503 120.400 0.049 0.000 2.542 101 K HA 0.459 4.779 4.320 0.000 0.000 0.259 101 K C -1.692 174.917 176.600 0.016 0.000 0.932 101 K CA -0.475 55.835 56.287 0.039 0.000 0.820 101 K CB 1.828 34.345 32.500 0.028 0.000 1.345 101 K HN -0.118 nan 8.250 nan 0.000 0.432 102 c N 1.262 119.880 118.600 0.030 0.000 2.848 102 c HA 0.741 5.311 4.570 0.000 0.000 0.317 102 c C -1.042 173.061 174.090 0.021 0.000 1.260 102 c CA -0.642 55.689 56.329 0.003 0.000 1.656 102 c CB 1.542 44.055 42.510 0.005 0.000 2.174 102 c HN 0.990 nan 8.230 nan 0.000 0.479 103 E N -0.351 119.846 120.200 -0.005 0.000 2.392 103 E HA 0.459 4.809 4.350 0.000 0.000 0.279 103 E C -1.772 174.820 176.600 -0.014 0.000 0.964 103 E CA -0.440 55.971 56.400 0.017 0.000 0.777 103 E CB 1.463 31.177 29.700 0.024 0.000 1.249 103 E HN 0.735 nan 8.360 nan 0.000 0.449 104 c N 3.335 121.939 118.600 0.007 0.000 2.373 104 c HA 0.545 5.115 4.570 0.000 0.000 0.354 104 c C -0.018 174.079 174.090 0.011 0.000 1.249 104 c CA -0.373 55.948 56.329 -0.014 0.000 1.784 104 c CB -1.035 41.478 42.510 0.006 0.000 2.408 104 c HN 0.469 nan 8.230 nan 0.000 0.542 105 R N 3.185 123.682 120.500 -0.005 0.000 2.854 105 R HA 0.483 4.823 4.340 0.000 0.000 0.271 105 R C -2.934 173.367 176.300 0.000 0.000 0.994 105 R CA -1.762 54.338 56.100 0.001 0.000 0.945 105 R CB 1.300 31.596 30.300 -0.007 0.000 1.194 105 R HN 0.320 nan 8.270 nan 0.000 0.476 106 P HA 0.023 nan 4.420 nan 0.000 0.268 106 P C -0.715 176.584 177.300 -0.001 0.000 1.205 106 P CA 0.037 63.140 63.100 0.005 0.000 0.771 106 P CB 0.519 32.224 31.700 0.008 0.000 0.858 107 K N 2.455 122.854 120.400 -0.001 0.000 2.258 107 K HA 0.257 4.577 4.320 0.000 0.000 0.264 107 K C 0.268 176.868 176.600 -0.001 0.000 1.007 107 K CA -0.047 56.238 56.287 -0.003 0.000 0.941 107 K CB 0.538 33.036 32.500 -0.003 0.000 0.966 107 K HN 0.363 nan 8.250 nan 0.000 0.480 108 K N 0.838 121.237 120.400 -0.002 0.000 2.352 108 K HA 0.352 4.672 4.320 0.000 0.000 0.240 108 K C -1.180 175.420 176.600 -0.001 0.000 1.017 108 K CA -0.698 55.589 56.287 -0.001 0.000 0.851 108 K CB 1.671 34.169 32.500 -0.002 0.000 1.261 108 K HN 0.456 nan 8.250 nan 0.000 0.451 109 D N 0.000 120.400 120.400 -0.000 0.000 6.856 109 D HA 0.000 4.640 4.640 0.000 0.000 0.175 109 D CA 0.000 54.000 54.000 0.000 0.000 0.868 109 D CB 0.000 40.801 40.800 0.001 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683