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 1vpf_1_A DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.114 176.094 0.033 0.000 1.182 14 V CA 0.000 62.317 62.300 0.029 0.000 1.235 14 V CB 0.000 31.843 31.823 0.033 0.000 1.184 15 V N 5.495 125.429 119.914 0.034 0.000 2.521 15 V HA 0.229 4.354 4.120 0.007 0.000 0.286 15 V C 0.761 176.886 176.094 0.051 0.000 1.034 15 V CA -0.474 61.845 62.300 0.032 0.000 1.045 15 V CB 0.807 32.644 31.823 0.023 0.000 0.974 15 V HN 0.703 nan 8.190 nan 0.000 0.480 16 K N 3.416 123.846 120.400 0.051 0.000 2.414 16 K HA 0.046 4.370 4.320 0.007 0.000 0.272 16 K C 0.872 177.534 176.600 0.104 0.000 0.993 16 K CA -0.112 56.225 56.287 0.084 0.000 0.964 16 K CB 0.295 32.835 32.500 0.068 0.000 0.925 16 K HN 0.604 nan 8.250 nan 0.000 0.487 17 F N 2.632 122.606 119.950 0.039 0.000 2.087 17 F HA -0.308 4.224 4.527 0.008 0.000 0.299 17 F C 1.790 177.646 175.800 0.093 0.000 1.100 17 F CA 1.851 59.887 58.000 0.059 0.000 1.226 17 F CB -0.016 39.005 39.000 0.035 0.000 0.983 17 F HN 0.395 nan 8.300 nan 0.000 0.479 18 M N 0.139 119.698 119.600 -0.068 0.000 2.229 18 M HA -0.167 4.317 4.480 0.007 0.000 0.264 18 M C 1.711 177.953 176.300 -0.097 0.000 1.063 18 M CA 1.381 56.608 55.300 -0.121 0.000 1.114 18 M CB -1.213 31.397 32.600 0.016 0.000 1.387 18 M HN 0.181 nan 8.290 nan 0.000 0.420 19 D N 0.162 120.525 120.400 -0.061 0.000 2.084 19 D HA -0.088 4.556 4.640 0.007 0.000 0.196 19 D C 2.209 178.464 176.300 -0.076 0.000 0.985 19 D CA 1.134 55.105 54.000 -0.048 0.000 0.826 19 D CB -0.500 40.287 40.800 -0.022 0.000 0.978 19 D HN 0.193 nan 8.370 nan 0.000 0.456 20 V N 0.680 120.537 119.914 -0.095 0.000 2.332 20 V HA -0.281 3.843 4.120 0.007 0.000 0.248 20 V C 2.296 178.296 176.094 -0.157 0.000 1.055 20 V CA 1.410 63.651 62.300 -0.098 0.000 1.038 20 V CB -0.869 30.913 31.823 -0.068 0.000 0.651 20 V HN 0.112 nan 8.190 nan 0.000 0.450 21 Y N 0.911 120.979 120.300 -0.387 0.000 2.097 21 Y HA -0.300 4.254 4.550 0.008 0.000 0.282 21 Y C 2.768 178.582 175.900 -0.143 0.000 1.152 21 Y CA 2.298 60.182 58.100 -0.359 0.000 1.136 21 Y CB -0.242 37.824 38.460 -0.657 0.000 0.975 21 Y HN 0.221 nan 8.280 nan 0.000 0.498 22 Q N -0.350 119.400 119.800 -0.084 0.000 2.050 22 Q HA -0.169 4.175 4.340 0.007 0.000 0.202 22 Q C 2.416 178.346 176.000 -0.117 0.000 0.980 22 Q CA 1.777 57.531 55.803 -0.081 0.000 0.840 22 Q CB -0.175 28.534 28.738 -0.048 0.000 0.898 22 Q HN 0.343 nan 8.270 nan 0.000 0.424 23 R N -0.333 120.101 120.500 -0.110 0.000 2.120 23 R HA -0.094 4.250 4.340 0.007 0.000 0.234 23 R C 2.309 178.594 176.300 -0.025 0.000 1.123 23 R CA 1.580 57.623 56.100 -0.095 0.000 0.975 23 R CB -0.140 30.128 30.300 -0.053 0.000 0.866 23 R HN 0.325 nan 8.270 nan 0.000 0.446 24 S N -1.128 114.541 115.700 -0.051 0.000 2.503 24 S HA -0.041 4.433 4.470 0.007 0.000 0.217 24 S C 0.550 175.135 174.600 -0.025 0.000 0.999 24 S CA -0.424 57.763 58.200 -0.022 0.000 0.914 24 S CB -0.192 62.965 63.200 -0.073 0.000 0.782 24 S HN 0.249 nan 8.310 nan 0.000 0.520 25 Y N 2.657 122.842 120.300 -0.192 0.000 2.610 25 Y HA 0.207 4.762 4.550 0.007 0.000 0.332 25 Y C 0.896 176.821 175.900 0.042 0.000 1.201 25 Y CA -1.169 56.822 58.100 -0.182 0.000 1.465 25 Y CB 0.125 38.414 38.460 -0.285 0.000 1.283 25 Y HN 0.375 nan 8.280 nan 0.000 0.563 26 c N 8.765 126.898 118.600 -0.779 0.000 1.694 26 c HA 0.066 4.640 4.570 0.007 0.000 0.433 26 c C -0.204 173.846 174.090 -0.067 0.000 1.519 26 c CA 1.110 57.155 56.329 -0.473 0.000 1.542 26 c CB -2.656 39.444 42.510 -0.684 0.000 2.847 26 c HN 1.090 nan 8.230 nan 0.000 0.589 27 H N 2.858 121.857 119.070 -0.118 0.000 2.950 27 H HA 0.625 5.186 4.556 0.007 0.000 0.307 27 H C -3.412 171.908 175.328 -0.013 0.000 1.403 27 H CA -1.688 54.342 56.048 -0.030 0.000 1.145 27 H CB 0.503 30.268 29.762 0.005 0.000 1.844 27 H HN 0.230 nan 8.280 nan 0.000 0.515 28 P HA 0.275 nan 4.420 nan 0.000 0.276 28 P C -0.950 176.270 177.300 -0.132 0.000 1.235 28 P CA -0.114 62.959 63.100 -0.044 0.000 0.772 28 P CB 0.672 32.405 31.700 0.054 0.000 0.871 29 I N 1.042 121.487 120.570 -0.208 0.000 2.686 29 I HA 0.278 4.452 4.170 0.007 0.000 0.295 29 I C -0.161 175.889 176.117 -0.111 0.000 1.114 29 I CA -1.199 59.996 61.300 -0.175 0.000 1.038 29 I CB 2.037 39.853 38.000 -0.307 0.000 1.238 29 I HN 0.214 nan 8.210 nan 0.000 0.420 30 E N 4.357 124.516 120.200 -0.068 0.000 2.417 30 E HA 0.147 4.501 4.350 0.007 0.000 0.261 30 E C -1.201 175.347 176.600 -0.087 0.000 1.000 30 E CA 0.344 56.700 56.400 -0.074 0.000 0.919 30 E CB 0.639 30.308 29.700 -0.052 0.000 0.955 30 E HN 0.526 nan 8.360 nan 0.000 0.455 31 T N 5.083 119.573 114.554 -0.106 0.000 2.861 31 T HA 0.329 4.683 4.350 0.007 0.000 0.287 31 T C -0.289 174.342 174.700 -0.114 0.000 1.003 31 T CA -0.674 61.362 62.100 -0.106 0.000 0.977 31 T CB 0.711 69.508 68.868 -0.119 0.000 0.996 31 T HN 0.386 nan 8.240 nan 0.000 0.448 32 L N 3.395 124.559 121.223 -0.097 0.000 2.312 32 L HA 0.444 4.788 4.340 0.007 0.000 0.287 32 L C -0.304 176.501 176.870 -0.108 0.000 1.091 32 L CA -0.648 54.129 54.840 -0.106 0.000 0.846 32 L CB 0.409 42.421 42.059 -0.080 0.000 1.219 32 L HN 0.336 nan 8.230 nan 0.000 0.439 33 V N 2.158 121.983 119.914 -0.148 0.000 2.532 33 V HA 0.171 4.296 4.120 0.007 0.000 0.295 33 V C -0.046 175.966 176.094 -0.137 0.000 1.041 33 V CA -0.707 61.514 62.300 -0.132 0.000 0.926 33 V CB 2.113 33.843 31.823 -0.154 0.000 0.992 33 V HN 0.634 nan 8.190 nan 0.000 0.457 34 D N 2.225 122.585 120.400 -0.067 0.000 2.350 34 D HA 0.248 4.893 4.640 0.007 0.000 0.249 34 D C 1.123 177.382 176.300 -0.069 0.000 1.119 34 D CA -0.162 53.808 54.000 -0.050 0.000 0.886 34 D CB 0.941 41.772 40.800 0.052 0.000 1.195 34 D HN 0.453 nan 8.370 nan 0.000 0.437 35 I N 2.852 123.315 120.570 -0.179 0.000 2.361 35 I HA -0.228 3.946 4.170 0.007 0.000 0.251 35 I C 1.367 177.446 176.117 -0.064 0.000 1.133 35 I CA 0.522 61.702 61.300 -0.201 0.000 1.413 35 I CB -0.273 37.426 38.000 -0.501 0.000 1.073 35 I HN 0.519 nan 8.210 nan 0.000 0.424 36 F N 1.583 121.603 119.950 0.117 0.000 2.134 36 F HA -0.265 4.272 4.527 0.017 0.000 0.299 36 F C 2.801 178.673 175.800 0.121 0.000 1.097 36 F CA 1.726 59.822 58.000 0.160 0.000 1.264 36 F CB -1.113 37.981 39.000 0.156 0.000 1.001 36 F HN 0.222 nan 8.300 nan 0.000 0.479 37 Q N 0.066 120.023 119.800 0.262 0.000 2.170 37 Q HA -0.187 4.157 4.340 0.007 0.000 0.203 37 Q C 1.659 177.735 176.000 0.128 0.000 0.976 37 Q CA 1.782 57.680 55.803 0.159 0.000 0.858 37 Q CB -0.467 28.331 28.738 0.100 0.000 0.907 37 Q HN 0.298 nan 8.270 nan 0.000 0.433 38 E N 0.011 120.301 120.200 0.149 0.000 2.076 38 E HA -0.042 4.312 4.350 0.007 0.000 0.190 38 E C -0.127 176.503 176.600 0.050 0.000 0.979 38 E CA 0.818 57.299 56.400 0.134 0.000 0.807 38 E CB 0.188 30.070 29.700 0.303 0.000 0.761 38 E HN 0.434 nan 8.360 nan 0.000 0.454 39 Y N 1.270 121.608 120.300 0.062 0.000 2.805 39 Y HA 0.175 4.732 4.550 0.013 0.000 0.339 39 Y C -1.589 174.409 175.900 0.164 0.000 1.012 39 Y CA -1.912 56.218 58.100 0.050 0.000 1.262 39 Y CB 1.500 39.936 38.460 -0.039 0.000 1.100 39 Y HN 0.003 nan 8.280 nan 0.000 0.559 40 P HA -0.093 nan 4.420 nan 0.000 0.225 40 P C -0.017 177.414 177.300 0.217 0.000 1.156 40 P CA 1.224 64.458 63.100 0.224 0.000 0.787 40 P CB 0.571 32.347 31.700 0.127 0.000 0.802 41 D N 0.925 121.453 120.400 0.212 0.000 2.519 41 D HA 0.051 4.695 4.640 0.007 0.000 0.238 41 D C 0.543 177.008 176.300 0.275 0.000 1.192 41 D CA 0.331 54.446 54.000 0.193 0.000 0.835 41 D CB 0.212 41.100 40.800 0.147 0.000 0.975 41 D HN 0.373 nan 8.370 nan 0.000 0.490 42 E N 0.498 120.925 120.200 0.378 0.000 3.067 42 E HA 0.089 4.443 4.350 0.007 0.000 0.188 42 E C 1.393 178.369 176.600 0.626 0.000 0.964 42 E CA -0.168 56.555 56.400 0.537 0.000 1.286 42 E CB 0.841 30.868 29.700 0.546 0.000 1.051 42 E HN 0.162 nan 8.360 nan 0.000 0.465 43 I N 1.695 122.495 120.570 0.382 0.000 3.083 43 I HA -0.155 4.019 4.170 0.007 0.000 0.273 43 I C 1.799 177.981 176.117 0.108 0.000 1.297 43 I CA 1.160 62.562 61.300 0.169 0.000 1.452 43 I CB -0.651 37.264 38.000 -0.141 0.000 1.078 43 I HN 0.146 nan 8.210 nan 0.000 0.484 44 E N 0.772 121.035 120.200 0.104 0.000 2.320 44 E HA -0.021 4.333 4.350 0.007 0.000 0.189 44 E C -0.700 175.709 176.600 -0.319 0.000 1.100 44 E CA -0.007 56.326 56.400 -0.113 0.000 1.009 44 E CB -0.324 29.263 29.700 -0.188 0.000 1.145 44 E HN 0.356 nan 8.360 nan 0.000 0.454 45 Y N -0.378 119.897 120.300 -0.041 0.000 2.625 45 Y HA 0.483 5.037 4.550 0.007 0.000 0.338 45 Y C -0.493 175.254 175.900 -0.254 0.000 1.123 45 Y CA -1.270 56.677 58.100 -0.256 0.000 1.046 45 Y CB 1.821 39.945 38.460 -0.559 0.000 1.299 45 Y HN 0.068 nan 8.280 nan 0.000 0.464 46 I N 1.994 122.443 120.570 -0.202 0.000 2.439 46 I HA 0.515 4.689 4.170 0.007 0.000 0.283 46 I C -1.835 174.094 176.117 -0.313 0.000 1.023 46 I CA -0.479 60.750 61.300 -0.118 0.000 1.100 46 I CB 0.431 38.444 38.000 0.021 0.000 1.238 46 I HN 0.386 nan 8.210 nan 0.000 0.445 47 F N 6.492 126.413 119.950 -0.049 0.000 2.371 47 F HA 0.528 5.050 4.527 -0.008 0.000 0.329 47 F C 0.333 176.086 175.800 -0.079 0.000 1.107 47 F CA -0.360 57.576 58.000 -0.108 0.000 1.137 47 F CB 1.053 39.917 39.000 -0.228 0.000 1.214 47 F HN 0.376 nan 8.300 nan 0.000 0.536 48 K N 4.489 124.982 120.400 0.154 0.000 2.615 48 K HA 0.342 4.666 4.320 0.007 0.000 0.249 48 K C -3.103 173.532 176.600 0.060 0.000 0.977 48 K CA -1.859 54.472 56.287 0.073 0.000 0.833 48 K CB 1.945 34.475 32.500 0.050 0.000 1.208 48 K HN 0.225 nan 8.250 nan 0.000 0.443 49 P HA 0.012 nan 4.420 nan 0.000 0.272 49 P C 0.418 177.716 177.300 -0.003 0.000 1.230 49 P CA -0.196 62.905 63.100 0.000 0.000 0.788 49 P CB 1.252 32.933 31.700 -0.032 0.000 0.949 50 S N -0.055 115.638 115.700 -0.012 0.000 2.481 50 S HA -0.009 4.465 4.470 0.007 0.000 0.231 50 S C 1.086 175.614 174.600 -0.121 0.000 0.996 50 S CA 0.264 58.437 58.200 -0.045 0.000 0.942 50 S CB -1.180 62.015 63.200 -0.008 0.000 0.768 50 S HN 0.748 nan 8.310 nan 0.000 0.520 51 C N 0.327 119.558 119.300 -0.116 0.000 2.994 51 C HA 0.956 5.421 4.460 0.007 0.000 0.304 51 C C -0.481 174.379 174.990 -0.217 0.000 1.273 51 C CA -0.702 58.217 59.018 -0.165 0.000 1.537 51 C CB 1.230 28.904 27.740 -0.110 0.000 2.001 51 C HN 0.581 nan 8.230 nan 0.000 0.471 52 V N -1.952 117.772 119.914 -0.316 0.000 2.962 52 V HA 0.894 5.019 4.120 0.007 0.000 0.313 52 V C -2.922 172.992 176.094 -0.300 0.000 1.099 52 V CA -1.977 60.102 62.300 -0.368 0.000 0.971 52 V CB 1.922 33.326 31.823 -0.699 0.000 1.028 52 V HN 0.915 nan 8.190 nan 0.000 0.430 53 P HA 0.522 nan 4.420 nan 0.000 0.292 53 P C -1.110 176.083 177.300 -0.178 0.000 1.326 53 P CA -0.116 62.883 63.100 -0.168 0.000 0.787 53 P CB 1.099 32.730 31.700 -0.114 0.000 0.903 54 L N 3.543 124.659 121.223 -0.179 0.000 2.341 54 L HA 0.541 4.885 4.340 0.007 0.000 0.267 54 L C 0.580 177.363 176.870 -0.145 0.000 1.009 54 L CA -1.179 53.563 54.840 -0.163 0.000 0.819 54 L CB 2.066 44.007 42.059 -0.196 0.000 1.323 54 L HN 0.162 nan 8.230 nan 0.000 0.425 55 M N 3.225 122.750 119.600 -0.125 0.000 2.105 55 M HA 0.359 4.843 4.480 0.007 0.000 0.350 55 M C -0.505 175.671 176.300 -0.206 0.000 1.308 55 M CA 0.049 55.282 55.300 -0.112 0.000 1.108 55 M CB 0.388 32.959 32.600 -0.049 0.000 1.622 55 M HN 0.424 nan 8.290 nan 0.000 0.468 56 R N 1.352 121.725 120.500 -0.211 0.000 2.771 56 R HA 0.442 4.786 4.340 0.007 0.000 0.274 56 R C -1.151 175.128 176.300 -0.036 0.000 0.987 56 R CA -0.602 55.313 56.100 -0.309 0.000 0.908 56 R CB 1.662 31.761 30.300 -0.336 0.000 1.213 56 R HN 0.653 nan 8.270 nan 0.000 0.468 57 c N 1.282 120.047 118.600 0.275 0.000 2.634 57 c HA 0.583 5.157 4.570 0.007 0.000 0.418 57 c C 1.184 175.249 174.090 -0.041 0.000 1.373 57 c CA 0.334 56.720 56.329 0.094 0.000 1.756 57 c CB -0.290 42.282 42.510 0.103 0.000 2.589 57 c HN 0.823 nan 8.230 nan 0.000 0.602 58 G N 1.115 109.822 108.800 -0.156 0.000 2.682 58 G HA2 0.793 4.758 3.960 0.007 0.000 0.290 58 G HA3 0.793 4.758 3.960 0.007 0.000 0.290 58 G C -0.480 174.295 174.900 -0.209 0.000 1.425 58 G CA 0.452 45.451 45.100 -0.169 0.000 0.807 58 G HN 1.629 nan 8.290 nan 0.000 0.482 59 G N -1.961 106.745 108.800 -0.157 0.000 2.526 59 G HA2 0.385 4.350 3.960 0.007 0.000 0.250 59 G HA3 0.385 4.350 3.960 0.007 0.000 0.250 59 G C 0.041 174.848 174.900 -0.154 0.000 1.289 59 G CA 0.240 45.257 45.100 -0.139 0.000 0.947 59 G HN 2.390 nan 8.290 nan 0.000 0.517 60 C N -1.890 117.296 119.300 -0.192 0.000 2.802 60 C HA 0.867 5.331 4.460 0.007 0.000 0.307 60 C C 0.605 175.412 174.990 -0.305 0.000 1.222 60 C CA -0.737 58.171 59.018 -0.184 0.000 1.580 60 C CB 0.898 28.584 27.740 -0.090 0.000 2.119 60 C HN 1.217 nan 8.230 nan 0.000 0.479 61 c N 2.576 121.066 118.600 -0.184 0.000 2.358 61 c HA 0.506 5.080 4.570 0.007 0.000 0.342 61 c C 0.239 174.372 174.090 0.073 0.000 1.234 61 c CA -0.211 56.063 56.329 -0.092 0.000 1.969 61 c CB 0.435 42.916 42.510 -0.047 0.000 2.346 61 c HN 0.893 nan 8.230 nan 0.000 0.525 62 N N 3.458 122.294 118.700 0.227 0.000 3.105 62 N HA 0.261 5.005 4.740 0.007 0.000 0.256 62 N C -0.977 174.635 175.510 0.170 0.000 1.174 62 N CA 0.404 53.587 53.050 0.222 0.000 1.030 62 N CB 0.281 38.990 38.487 0.369 0.000 1.305 62 N HN 0.758 nan 8.380 nan 0.000 0.509 63 D N 0.349 120.815 120.400 0.111 0.000 2.474 63 D HA -0.036 4.608 4.640 0.007 0.000 0.199 63 D C 0.395 176.727 176.300 0.054 0.000 1.151 63 D CA -0.259 53.790 54.000 0.082 0.000 0.785 63 D CB 1.250 42.100 40.800 0.084 0.000 2.567 63 D HN 0.022 nan 8.370 nan 0.000 0.491 64 E N 2.109 122.336 120.200 0.044 0.000 2.110 64 E HA -0.095 4.259 4.350 0.007 0.000 0.193 64 E C 1.648 178.261 176.600 0.023 0.000 0.988 64 E CA 1.398 57.816 56.400 0.030 0.000 0.804 64 E CB -0.042 29.674 29.700 0.027 0.000 0.745 64 E HN 0.655 nan 8.360 nan 0.000 0.458 65 G N 0.873 109.688 108.800 0.026 0.000 2.422 65 G HA2 -0.102 3.862 3.960 0.007 0.000 0.218 65 G HA3 -0.102 3.862 3.960 0.007 0.000 0.218 65 G C 1.049 175.960 174.900 0.018 0.000 1.140 65 G CA 0.121 45.233 45.100 0.020 0.000 0.775 65 G HN 0.100 nan 8.290 nan 0.000 0.545 66 L N 0.760 121.997 121.223 0.024 0.000 2.418 66 L HA 0.465 4.809 4.340 0.007 0.000 0.265 66 L C 0.079 176.948 176.870 -0.002 0.000 1.143 66 L CA -0.546 54.305 54.840 0.018 0.000 0.809 66 L CB 1.232 43.314 42.059 0.038 0.000 1.124 66 L HN 0.399 nan 8.230 nan 0.000 0.456 67 E N 0.936 121.126 120.200 -0.017 0.000 2.340 67 E HA 0.303 4.657 4.350 0.007 0.000 0.273 67 E C -1.516 175.050 176.600 -0.058 0.000 0.891 67 E CA -0.951 55.427 56.400 -0.035 0.000 0.757 67 E CB 1.899 31.583 29.700 -0.027 0.000 1.231 67 E HN 0.476 nan 8.360 nan 0.000 0.439 68 c N 3.343 121.893 118.600 -0.083 0.000 2.442 68 c HA 0.549 5.123 4.570 0.007 0.000 0.362 68 c C -0.062 173.980 174.090 -0.080 0.000 1.242 68 c CA -0.056 56.210 56.329 -0.106 0.000 1.741 68 c CB -0.599 41.822 42.510 -0.148 0.000 2.378 68 c HN 0.550 nan 8.230 nan 0.000 0.549 69 V N 8.771 128.635 119.914 -0.083 0.000 2.962 69 V HA 0.712 4.836 4.120 0.007 0.000 0.313 69 V C -2.204 173.801 176.094 -0.148 0.000 1.099 69 V CA -1.791 60.447 62.300 -0.104 0.000 0.971 69 V CB 3.041 34.816 31.823 -0.080 0.000 1.028 69 V HN 0.813 nan 8.190 nan 0.000 0.430 70 P HA 0.214 nan 4.420 nan 0.000 0.275 70 P C -0.023 177.169 177.300 -0.180 0.000 1.227 70 P CA 0.116 63.019 63.100 -0.329 0.000 0.781 70 P CB 1.189 32.413 31.700 -0.794 0.000 0.906 71 T N -1.479 113.010 114.554 -0.107 0.000 3.040 71 T HA 0.230 4.584 4.350 0.007 0.000 0.266 71 T C 0.158 174.834 174.700 -0.040 0.000 1.005 71 T CA -0.125 61.939 62.100 -0.060 0.000 0.906 71 T CB 0.200 69.049 68.868 -0.031 0.000 1.082 71 T HN 0.528 nan 8.240 nan 0.000 0.531 72 E N 0.284 120.460 120.200 -0.040 0.000 2.343 72 E HA 0.385 4.740 4.350 0.007 0.000 0.286 72 E C -1.698 174.907 176.600 0.008 0.000 0.915 72 E CA -0.477 55.916 56.400 -0.010 0.000 0.784 72 E CB 1.809 31.513 29.700 0.006 0.000 1.251 72 E HN 0.423 nan 8.360 nan 0.000 0.407 73 E N 1.184 121.397 120.200 0.021 0.000 2.378 73 E HA 0.668 5.023 4.350 0.007 0.000 0.265 73 E C -1.174 175.457 176.600 0.050 0.000 0.932 73 E CA -0.946 55.491 56.400 0.062 0.000 0.795 73 E CB 2.114 31.855 29.700 0.068 0.000 1.296 73 E HN 0.518 nan 8.360 nan 0.000 0.438 74 S N 0.250 115.987 115.700 0.062 0.000 2.643 74 S HA 0.524 4.998 4.470 0.007 0.000 0.270 74 S C -1.192 173.435 174.600 0.045 0.000 1.166 74 S CA -1.106 57.119 58.200 0.043 0.000 0.815 74 S CB 1.161 64.384 63.200 0.037 0.000 1.139 74 S HN 0.470 nan 8.310 nan 0.000 0.472 75 N N -0.479 118.242 118.700 0.034 0.000 2.370 75 N HA 0.755 5.499 4.740 0.007 0.000 0.303 75 N C -1.574 173.964 175.510 0.046 0.000 1.103 75 N CA -0.572 52.500 53.050 0.037 0.000 0.848 75 N CB 1.688 40.184 38.487 0.015 0.000 1.235 75 N HN 0.664 nan 8.380 nan 0.000 0.496 76 I N 0.649 121.264 120.570 0.076 0.000 2.465 76 I HA 0.414 4.588 4.170 0.007 0.000 0.291 76 I C -0.967 175.218 176.117 0.114 0.000 1.014 76 I CA -0.116 61.238 61.300 0.090 0.000 1.093 76 I CB 1.856 39.918 38.000 0.103 0.000 1.267 76 I HN 0.419 nan 8.210 nan 0.000 0.431 77 T N 8.365 122.964 114.554 0.074 0.000 2.797 77 T HA 0.665 5.020 4.350 0.007 0.000 0.279 77 T C -0.371 174.377 174.700 0.080 0.000 0.991 77 T CA -0.452 61.681 62.100 0.055 0.000 0.979 77 T CB 0.888 69.764 68.868 0.013 0.000 0.943 77 T HN 0.486 nan 8.240 nan 0.000 0.444 78 M N 2.205 121.870 119.600 0.109 0.000 2.572 78 M HA 0.372 4.856 4.480 0.007 0.000 0.299 78 M C -0.538 175.799 176.300 0.061 0.000 1.205 78 M CA -0.860 54.501 55.300 0.101 0.000 0.876 78 M CB 2.696 35.392 32.600 0.159 0.000 1.728 78 M HN 0.384 nan 8.290 nan 0.000 0.458 79 Q N 2.725 122.547 119.800 0.036 0.000 2.337 79 Q HA 0.463 4.808 4.340 0.007 0.000 0.255 79 Q C -1.021 174.998 176.000 0.032 0.000 0.997 79 Q CA -0.035 55.782 55.803 0.023 0.000 0.925 79 Q CB 0.922 29.669 28.738 0.015 0.000 1.212 79 Q HN 0.386 nan 8.270 nan 0.000 0.436 80 I N 2.764 123.356 120.570 0.037 0.000 2.530 80 I HA 0.394 4.569 4.170 0.007 0.000 0.297 80 I C 0.054 176.224 176.117 0.089 0.000 1.011 80 I CA -0.806 60.530 61.300 0.060 0.000 1.107 80 I CB 1.736 39.766 38.000 0.048 0.000 1.285 80 I HN 0.589 nan 8.210 nan 0.000 0.436 81 M N 5.776 125.440 119.600 0.107 0.000 2.264 81 M HA 0.480 4.965 4.480 0.007 0.000 0.352 81 M C -0.198 176.175 176.300 0.122 0.000 1.173 81 M CA -0.501 54.860 55.300 0.101 0.000 1.075 81 M CB 1.517 34.159 32.600 0.069 0.000 1.621 81 M HN 0.510 nan 8.290 nan 0.000 0.457 82 R N 2.239 122.773 120.500 0.056 0.000 2.621 82 R HA 0.821 5.165 4.340 0.007 0.000 0.284 82 R C -1.986 174.285 176.300 -0.049 0.000 0.998 82 R CA -0.819 55.213 56.100 -0.114 0.000 0.895 82 R CB 1.206 31.328 30.300 -0.296 0.000 1.195 82 R HN 0.565 nan 8.270 nan 0.000 0.450 83 I N 1.569 122.099 120.570 -0.067 0.000 2.468 83 I HA 0.354 4.529 4.170 0.007 0.000 0.285 83 I C -0.507 175.578 176.117 -0.053 0.000 1.039 83 I CA -0.783 60.494 61.300 -0.039 0.000 1.074 83 I CB 2.084 40.080 38.000 -0.006 0.000 1.228 83 I HN 0.517 nan 8.210 nan 0.000 0.436 84 K N 6.133 126.475 120.400 -0.097 0.000 2.298 84 K HA 0.338 4.662 4.320 0.007 0.000 0.280 84 K C -2.328 174.229 176.600 -0.072 0.000 1.032 84 K CA -1.455 54.739 56.287 -0.156 0.000 0.958 84 K CB 0.349 32.716 32.500 -0.222 0.000 0.978 84 K HN 0.258 nan 8.250 nan 0.000 0.472 85 P HA -0.155 nan 4.420 nan 0.000 0.243 85 P C -1.290 176.048 177.300 0.065 0.000 1.107 85 P CA 0.854 63.939 63.100 -0.025 0.000 0.848 85 P CB -0.093 31.547 31.700 -0.100 0.000 0.771 86 H N 1.705 120.752 119.070 -0.040 0.000 2.748 86 H HA -0.172 4.388 4.556 0.006 0.000 0.322 86 H C 0.100 175.411 175.328 -0.028 0.000 1.208 86 H CA 0.886 56.918 56.048 -0.027 0.000 1.151 86 H CB -2.253 27.495 29.762 -0.022 0.000 1.505 86 H HN 0.593 nan 8.280 nan 0.000 0.429 87 Q N -0.568 119.267 119.800 0.058 0.000 2.013 87 Q HA 0.408 4.752 4.340 0.007 0.000 0.233 87 Q C 0.454 176.463 176.000 0.015 0.000 0.834 87 Q CA 0.240 56.053 55.803 0.017 0.000 1.040 87 Q CB 1.499 30.223 28.738 -0.023 0.000 1.248 87 Q HN 0.697 nan 8.270 nan 0.000 0.425 88 G N 1.169 109.990 108.800 0.035 0.000 3.039 88 G HA2 -0.170 3.794 3.960 0.007 0.000 0.686 88 G HA3 -0.170 3.794 3.960 0.007 0.000 0.686 88 G C -0.924 174.062 174.900 0.143 0.000 1.066 88 G CA -0.930 44.228 45.100 0.097 0.000 0.774 88 G HN 0.006 nan 8.290 nan 0.000 0.591 89 Q N 1.240 121.136 119.800 0.160 0.000 2.304 89 Q HA 0.312 4.656 4.340 0.007 0.000 0.260 89 Q C 0.501 176.697 176.000 0.327 0.000 0.965 89 Q CA 0.399 56.300 55.803 0.164 0.000 0.898 89 Q CB 0.562 29.352 28.738 0.085 0.000 1.196 89 Q HN 0.731 nan 8.270 nan 0.000 0.402 90 H N 1.633 120.714 119.070 0.018 0.000 2.731 90 H HA 0.580 5.137 4.556 0.001 0.000 0.368 90 H C -0.725 174.610 175.328 0.012 0.000 1.168 90 H CA -0.952 55.106 56.048 0.017 0.000 1.181 90 H CB 2.447 32.224 29.762 0.025 0.000 1.743 90 H HN 0.472 nan 8.280 nan 0.000 0.547 91 I N 1.415 122.047 120.570 0.102 0.000 2.499 91 I HA 0.499 4.673 4.170 0.007 0.000 0.288 91 I C -0.642 175.496 176.117 0.035 0.000 1.048 91 I CA -0.113 61.222 61.300 0.058 0.000 1.062 91 I CB 1.441 39.458 38.000 0.028 0.000 1.238 91 I HN 0.744 nan 8.210 nan 0.000 0.426 92 G N 5.271 114.089 108.800 0.030 0.000 2.921 92 G HA2 0.539 4.503 3.960 0.007 0.000 0.291 92 G HA3 0.539 4.503 3.960 0.007 0.000 0.291 92 G C -1.685 173.204 174.900 -0.019 0.000 1.370 92 G CA -0.525 44.575 45.100 0.000 0.000 0.847 92 G HN 0.538 nan 8.290 nan 0.000 0.532 93 E N -0.122 120.051 120.200 -0.045 0.000 2.183 93 E HA 0.560 4.915 4.350 0.007 0.000 0.271 93 E C -0.718 175.804 176.600 -0.130 0.000 0.919 93 E CA -0.345 56.022 56.400 -0.056 0.000 0.781 93 E CB 2.242 31.918 29.700 -0.040 0.000 1.140 93 E HN 0.258 nan 8.360 nan 0.000 0.402 94 M N 1.347 120.848 119.600 -0.165 0.000 2.393 94 M HA 0.352 4.837 4.480 0.007 0.000 0.299 94 M C -0.806 175.244 176.300 -0.417 0.000 1.103 94 M CA -0.682 54.385 55.300 -0.389 0.000 0.910 94 M CB 2.436 34.709 32.600 -0.546 0.000 1.659 94 M HN 0.296 nan 8.290 nan 0.000 0.445 95 S N 1.898 117.333 115.700 -0.441 0.000 2.475 95 S HA 0.814 5.288 4.470 0.007 0.000 0.298 95 S C -1.219 173.014 174.600 -0.612 0.000 1.119 95 S CA -0.472 57.523 58.200 -0.341 0.000 1.085 95 S CB 0.809 63.934 63.200 -0.127 0.000 1.028 95 S HN 0.416 nan 8.310 nan 0.000 0.489 96 F N 1.414 121.384 119.950 0.035 0.000 2.563 96 F HA 0.539 5.067 4.527 0.002 0.000 0.316 96 F C -0.319 175.465 175.800 -0.026 0.000 1.076 96 F CA -1.051 56.948 58.000 -0.001 0.000 0.921 96 F CB 1.027 40.013 39.000 -0.023 0.000 1.209 96 F HN 0.293 nan 8.300 nan 0.000 0.462 97 L N 2.869 124.171 121.223 0.131 0.000 2.290 97 L HA 0.372 4.716 4.340 0.007 0.000 0.284 97 L C -0.483 176.410 176.870 0.038 0.000 1.078 97 L CA 0.253 55.136 54.840 0.073 0.000 0.815 97 L CB 0.495 42.591 42.059 0.062 0.000 1.162 97 L HN 0.563 nan 8.230 nan 0.000 0.435 98 Q N 3.498 123.328 119.800 0.050 0.000 2.297 98 Q HA 0.406 4.750 4.340 0.007 0.000 0.268 98 Q C -1.269 174.815 176.000 0.140 0.000 1.045 98 Q CA -0.771 55.029 55.803 -0.005 0.000 0.861 98 Q CB 2.048 30.792 28.738 0.011 0.000 1.344 98 Q HN 0.649 nan 8.270 nan 0.000 0.452 99 H N 0.840 119.907 119.070 -0.006 0.000 2.551 99 H HA 0.220 4.781 4.556 0.009 0.000 0.321 99 H C -0.156 175.169 175.328 -0.005 0.000 1.028 99 H CA -0.431 55.611 56.048 -0.010 0.000 1.215 99 H CB 1.056 30.803 29.762 -0.024 0.000 1.414 99 H HN 0.638 nan 8.280 nan 0.000 0.480 100 N N 1.923 120.695 118.700 0.120 0.000 2.392 100 N HA 0.020 4.764 4.740 0.007 0.000 0.177 100 N C -0.224 175.322 175.510 0.061 0.000 1.066 100 N CA 0.371 53.464 53.050 0.071 0.000 0.895 100 N CB 0.752 39.269 38.487 0.050 0.000 0.988 100 N HN 0.381 nan 8.380 nan 0.000 0.457 101 K N -0.013 120.418 120.400 0.052 0.000 2.543 101 K HA 0.464 4.788 4.320 0.007 0.000 0.255 101 K C -1.803 174.804 176.600 0.011 0.000 0.934 101 K CA -0.563 55.746 56.287 0.037 0.000 0.810 101 K CB 1.408 33.923 32.500 0.025 0.000 1.315 101 K HN -0.061 nan 8.250 nan 0.000 0.433 102 c N 1.405 120.017 118.600 0.021 0.000 2.719 102 c HA 0.712 5.286 4.570 0.007 0.000 0.327 102 c C -0.838 173.253 174.090 0.002 0.000 1.238 102 c CA -0.618 55.702 56.329 -0.014 0.000 1.727 102 c CB 1.586 44.084 42.510 -0.018 0.000 2.256 102 c HN 0.948 nan 8.230 nan 0.000 0.489 103 E N -0.471 119.716 120.200 -0.023 0.000 2.363 103 E HA 0.386 4.741 4.350 0.007 0.000 0.281 103 E C -1.695 174.895 176.600 -0.017 0.000 0.953 103 E CA -0.407 55.997 56.400 0.006 0.000 0.778 103 E CB 1.375 31.083 29.700 0.013 0.000 1.220 103 E HN 0.781 nan 8.360 nan 0.000 0.431 104 c N 3.571 122.179 118.600 0.013 0.000 2.482 104 c HA 0.537 5.112 4.570 0.007 0.000 0.378 104 c C 0.291 174.395 174.090 0.023 0.000 1.284 104 c CA -0.194 56.136 56.329 0.001 0.000 1.826 104 c CB -0.916 41.621 42.510 0.045 0.000 2.473 104 c HN 0.562 nan 8.230 nan 0.000 0.562 105 R N 3.440 123.942 120.500 0.003 0.000 2.817 105 R HA 0.545 4.889 4.340 0.007 0.000 0.268 105 R C -2.664 173.638 176.300 0.004 0.000 1.027 105 R CA -1.360 54.744 56.100 0.007 0.000 0.928 105 R CB 2.075 32.373 30.300 -0.003 0.000 1.228 105 R HN 0.409 nan 8.270 nan 0.000 0.469 106 P HA 0.062 nan 4.420 nan 0.000 0.271 106 P C -1.140 176.160 177.300 -0.001 0.000 1.233 106 P CA 0.001 63.104 63.100 0.006 0.000 0.789 106 P CB 0.845 32.550 31.700 0.008 0.000 0.951 107 K N 0.000 120.400 120.400 0.000 0.000 2.780 107 K HA 0.000 4.324 4.320 0.007 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543