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 2zfw_1_B DATA FIRST_RESID 23 DATA SEQUENCE MDFEDIYRFF QDPPPHYLSK ELAVCYVLAV LRHEDSYGTE LIQHLETHWP DATA SEQUENCE NYRLSDTVLY TALKFLEDEQ IISGYWKKVE GRGRPRRMYQ LAQANDDRSR DATA SEQUENCE DLAQLWERYL SS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.260 176.300 -0.066 0.000 1.140 23 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 23 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 24 D N -0.225 120.145 120.400 -0.050 0.000 2.614 24 D HA 0.438 5.081 4.640 0.005 0.000 0.264 24 D C -0.121 176.145 176.300 -0.056 0.000 1.092 24 D CA -0.590 53.391 54.000 -0.032 0.000 1.071 24 D CB 0.728 41.576 40.800 0.080 0.000 1.443 24 D HN 0.084 nan 8.370 nan 0.000 0.528 25 F N 0.196 120.158 119.950 0.020 0.000 2.171 25 F HA -0.073 4.457 4.527 0.004 0.000 0.300 25 F C 2.559 178.398 175.800 0.065 0.000 1.090 25 F CA 1.105 59.120 58.000 0.024 0.000 1.293 25 F CB -0.321 38.662 39.000 -0.028 0.000 1.013 25 F HN 0.417 nan 8.300 nan 0.000 0.486 26 E N 0.619 120.960 120.200 0.235 0.000 2.160 26 E HA -0.197 4.156 4.350 0.005 0.000 0.195 26 E C 1.785 178.504 176.600 0.199 0.000 0.991 26 E CA 1.598 58.115 56.400 0.194 0.000 0.810 26 E CB -0.347 29.433 29.700 0.135 0.000 0.742 26 E HN 0.310 nan 8.360 nan 0.000 0.466 27 D N -0.104 120.385 120.400 0.149 0.000 2.088 27 D HA -0.167 4.476 4.640 0.005 0.000 0.191 27 D C 2.033 178.452 176.300 0.199 0.000 0.992 27 D CA 1.776 55.857 54.000 0.136 0.000 0.831 27 D CB -0.211 40.630 40.800 0.067 0.000 0.973 27 D HN 0.301 nan 8.370 nan 0.000 0.447 28 I N -0.100 120.572 120.570 0.171 0.000 2.423 28 I HA -0.273 3.900 4.170 0.005 0.000 0.254 28 I C 1.904 178.222 176.117 0.336 0.000 1.151 28 I CA 0.885 62.324 61.300 0.232 0.000 1.421 28 I CB -0.204 37.874 38.000 0.130 0.000 1.079 28 I HN 0.038 nan 8.210 nan 0.000 0.431 29 Y N 0.499 120.881 120.300 0.135 0.000 2.466 29 Y HA 0.097 4.650 4.550 0.004 0.000 0.272 29 Y C 2.325 178.308 175.900 0.139 0.000 1.169 29 Y CA 0.254 58.406 58.100 0.086 0.000 1.285 29 Y CB -0.063 38.430 38.460 0.054 0.000 1.078 29 Y HN 0.013 nan 8.280 nan 0.000 0.523 30 R N -1.520 119.131 120.500 0.252 0.000 2.225 30 R HA -0.024 4.319 4.340 0.005 0.000 0.194 30 R C 1.840 178.254 176.300 0.190 0.000 0.957 30 R CA 0.443 56.650 56.100 0.179 0.000 1.042 30 R CB -0.465 29.932 30.300 0.160 0.000 1.004 30 R HN 0.242 nan 8.270 nan 0.000 0.509 31 F N 0.734 120.775 119.950 0.152 0.000 2.126 31 F HA -0.131 4.399 4.527 0.005 0.000 0.299 31 F C 1.157 177.002 175.800 0.076 0.000 1.096 31 F CA 1.524 59.588 58.000 0.107 0.000 1.255 31 F CB -0.184 38.893 39.000 0.127 0.000 0.997 31 F HN -0.046 nan 8.300 nan 0.000 0.479 32 F N 0.580 120.459 119.950 -0.118 0.000 2.259 32 F HA -0.143 4.386 4.527 0.005 0.000 0.298 32 F C 2.421 178.066 175.800 -0.258 0.000 1.088 32 F CA 1.027 58.881 58.000 -0.244 0.000 1.358 32 F CB -0.857 38.054 39.000 -0.148 0.000 1.040 32 F HN 0.050 nan 8.300 nan 0.000 0.505 33 Q N -0.672 119.121 119.800 -0.011 0.000 2.062 33 Q HA -0.061 4.283 4.340 0.005 0.000 0.196 33 Q C 0.339 176.278 176.000 -0.102 0.000 0.967 33 Q CA 1.012 56.780 55.803 -0.059 0.000 0.832 33 Q CB -0.430 28.288 28.738 -0.033 0.000 0.899 33 Q HN 0.226 nan 8.270 nan 0.000 0.442 34 D N 1.800 122.138 120.400 -0.105 0.000 2.514 34 D HA 0.223 4.866 4.640 0.005 0.000 0.267 34 D C -2.378 173.787 176.300 -0.225 0.000 1.165 34 D CA -1.818 52.108 54.000 -0.123 0.000 0.958 34 D CB 1.120 41.890 40.800 -0.049 0.000 0.992 34 D HN 0.021 nan 8.370 nan 0.000 0.506 35 P HA 0.286 nan 4.420 nan 0.000 0.275 35 P C -2.638 174.474 177.300 -0.314 0.000 1.227 35 P CA -1.332 61.430 63.100 -0.563 0.000 0.781 35 P CB 0.467 31.770 31.700 -0.662 0.000 0.906 36 P HA 0.125 nan 4.420 nan 0.000 0.266 36 P C -1.901 175.299 177.300 -0.167 0.000 1.195 36 P CA -0.657 62.396 63.100 -0.078 0.000 0.768 36 P CB -0.808 30.916 31.700 0.040 0.000 0.838 37 P HA 0.094 nan 4.420 nan 0.000 0.274 37 P C -0.716 176.539 177.300 -0.074 0.000 1.260 37 P CA -0.040 62.967 63.100 -0.155 0.000 0.793 37 P CB 0.604 32.265 31.700 -0.064 0.000 1.048 38 H N -1.426 117.693 119.070 0.081 0.000 2.458 38 H HA 0.341 4.900 4.556 0.006 0.000 0.330 38 H C -0.686 174.798 175.328 0.260 0.000 1.111 38 H CA -0.250 55.936 56.048 0.231 0.000 1.245 38 H CB 0.529 30.471 29.762 0.300 0.000 1.456 38 H HN 0.317 nan 8.280 nan 0.000 0.488 39 Y N 2.909 123.362 120.300 0.256 0.000 2.353 39 Y HA 0.150 4.703 4.550 0.005 0.000 0.340 39 Y C 0.049 176.012 175.900 0.105 0.000 0.972 39 Y CA -0.580 57.607 58.100 0.145 0.000 1.157 39 Y CB 0.432 38.944 38.460 0.088 0.000 1.157 39 Y HN 0.401 nan 8.280 nan 0.000 0.495 40 L N 3.017 124.288 121.223 0.080 0.000 2.492 40 L HA 0.084 4.427 4.340 0.005 0.000 0.280 40 L C 0.798 177.659 176.870 -0.014 0.000 1.240 40 L CA 0.055 54.875 54.840 -0.033 0.000 0.831 40 L CB 0.287 42.216 42.059 -0.216 0.000 1.100 40 L HN 0.657 nan 8.230 nan 0.000 0.505 41 S N 0.329 115.983 115.700 -0.076 0.000 2.745 41 S HA 0.361 4.834 4.470 0.005 0.000 0.292 41 S C 0.597 175.123 174.600 -0.124 0.000 1.133 41 S CA -0.905 57.254 58.200 -0.068 0.000 0.998 41 S CB 1.734 64.891 63.200 -0.073 0.000 1.087 41 S HN 0.490 nan 8.310 nan 0.000 0.551 42 K N 1.098 121.428 120.400 -0.117 0.000 2.044 42 K HA -0.095 4.228 4.320 0.005 0.000 0.210 42 K C 1.939 178.409 176.600 -0.216 0.000 1.049 42 K CA 1.996 58.190 56.287 -0.154 0.000 0.927 42 K CB -0.686 31.724 32.500 -0.151 0.000 0.713 42 K HN 0.693 nan 8.250 nan 0.000 0.443 43 E N 0.564 120.633 120.200 -0.219 0.000 2.070 43 E HA -0.162 4.191 4.350 0.005 0.000 0.197 43 E C 1.962 178.412 176.600 -0.250 0.000 1.004 43 E CA 1.167 57.424 56.400 -0.239 0.000 0.805 43 E CB -0.268 29.316 29.700 -0.193 0.000 0.744 43 E HN 0.158 nan 8.360 nan 0.000 0.451 44 L N 0.001 121.059 121.223 -0.275 0.000 2.005 44 L HA -0.151 4.192 4.340 0.005 0.000 0.207 44 L C 2.421 179.037 176.870 -0.423 0.000 1.072 44 L CA 1.137 55.757 54.840 -0.368 0.000 0.744 44 L CB -0.541 41.270 42.059 -0.412 0.000 0.895 44 L HN 0.180 nan 8.230 nan 0.000 0.433 45 A N -0.388 122.221 122.820 -0.352 0.000 1.927 45 A HA -0.230 4.093 4.320 0.005 0.000 0.220 45 A C 2.314 179.707 177.584 -0.318 0.000 1.185 45 A CA 2.287 54.132 52.037 -0.320 0.000 0.639 45 A CB -1.069 17.801 19.000 -0.217 0.000 0.820 45 A HN 0.239 nan 8.150 nan 0.000 0.451 46 V N -0.644 119.105 119.914 -0.275 0.000 2.233 46 V HA -0.372 3.751 4.120 0.005 0.000 0.247 46 V C 2.720 178.659 176.094 -0.258 0.000 1.050 46 V CA 2.251 64.414 62.300 -0.229 0.000 1.010 46 V CB -1.211 30.506 31.823 -0.177 0.000 0.637 46 V HN 0.751 nan 8.190 nan 0.000 0.444 47 C N -0.818 118.332 119.300 -0.249 0.000 2.413 47 C HA -0.193 4.270 4.460 0.005 0.000 0.276 47 C C 2.612 177.379 174.990 -0.373 0.000 1.248 47 C CA 1.132 60.032 59.018 -0.197 0.000 1.742 47 C CB -1.242 26.459 27.740 -0.065 0.000 2.017 47 C HN 0.706 nan 8.230 nan 0.000 0.481 48 Y N 2.233 122.008 120.300 -0.876 0.000 2.097 48 Y HA -0.197 4.356 4.550 0.005 0.000 0.282 48 Y C 2.355 177.835 175.900 -0.700 0.000 1.152 48 Y CA 1.812 59.084 58.100 -1.381 0.000 1.136 48 Y CB -0.833 36.525 38.460 -1.837 0.000 0.975 48 Y HN 0.144 nan 8.280 nan 0.000 0.498 49 V N 0.625 120.028 119.914 -0.852 0.000 2.469 49 V HA -0.312 3.811 4.120 0.005 0.000 0.251 49 V C 2.579 178.342 176.094 -0.552 0.000 1.064 49 V CA 1.961 63.808 62.300 -0.755 0.000 1.066 49 V CB -0.820 30.700 31.823 -0.505 0.000 0.667 49 V HN 0.465 nan 8.190 nan 0.000 0.461 50 L N -0.210 120.764 121.223 -0.415 0.000 2.072 50 L HA -0.089 4.254 4.340 0.005 0.000 0.205 50 L C 2.711 179.407 176.870 -0.290 0.000 1.079 50 L CA 1.358 56.028 54.840 -0.282 0.000 0.752 50 L CB -0.645 41.308 42.059 -0.176 0.000 0.906 50 L HN 0.349 nan 8.230 nan 0.000 0.436 51 A N -0.352 122.290 122.820 -0.296 0.000 1.908 51 A HA -0.171 4.152 4.320 0.005 0.000 0.218 51 A C 2.256 179.592 177.584 -0.413 0.000 1.181 51 A CA 1.986 53.892 52.037 -0.219 0.000 0.627 51 A CB -0.816 18.210 19.000 0.044 0.000 0.818 51 A HN 0.220 nan 8.150 nan 0.000 0.445 52 V N -0.009 119.616 119.914 -0.481 0.000 2.270 52 V HA -0.225 3.898 4.120 0.005 0.000 0.245 52 V C 2.358 178.211 176.094 -0.401 0.000 1.043 52 V CA 1.790 63.816 62.300 -0.457 0.000 1.014 52 V CB -0.912 30.584 31.823 -0.544 0.000 0.645 52 V HN 0.554 nan 8.190 nan 0.000 0.447 53 L N -0.404 120.609 121.223 -0.350 0.000 2.651 53 L HA -0.131 4.212 4.340 0.005 0.000 0.236 53 L C 2.593 179.349 176.870 -0.189 0.000 1.173 53 L CA 0.985 55.686 54.840 -0.232 0.000 0.843 53 L CB -0.519 41.420 42.059 -0.200 0.000 0.964 53 L HN 0.310 nan 8.230 nan 0.000 0.454 54 R N -0.999 119.334 120.500 -0.278 0.000 2.048 54 R HA -0.045 4.298 4.340 0.005 0.000 0.224 54 R C 2.186 178.436 176.300 -0.084 0.000 1.163 54 R CA 1.272 57.255 56.100 -0.194 0.000 0.956 54 R CB -0.457 29.700 30.300 -0.239 0.000 0.849 54 R HN 0.451 nan 8.270 nan 0.000 0.435 55 H N 0.477 119.534 119.070 -0.022 0.000 2.253 55 H HA -0.093 4.466 4.556 0.005 0.000 0.296 55 H C 0.699 176.018 175.328 -0.016 0.000 1.074 55 H CA 1.113 57.155 56.048 -0.010 0.000 1.263 55 H CB -0.026 29.735 29.762 -0.002 0.000 1.363 55 H HN 0.267 nan 8.280 nan 0.000 0.489 56 E N 1.854 122.099 120.200 0.074 0.000 2.359 56 E HA 0.213 4.566 4.350 0.005 0.000 0.266 56 E C -1.181 175.410 176.600 -0.014 0.000 0.920 56 E CA -0.778 55.641 56.400 0.030 0.000 0.788 56 E CB 1.778 31.495 29.700 0.028 0.000 1.279 56 E HN 0.050 nan 8.360 nan 0.000 0.438 57 D N 0.182 120.598 120.400 0.027 0.000 2.358 57 D HA 0.480 5.123 4.640 0.005 0.000 0.244 57 D C -0.389 175.912 176.300 0.002 0.000 1.163 57 D CA 0.198 54.226 54.000 0.046 0.000 0.945 57 D CB 1.173 42.069 40.800 0.159 0.000 1.152 57 D HN 0.390 nan 8.370 nan 0.000 0.451 58 S N -0.726 114.967 115.700 -0.011 0.000 2.683 58 S HA 0.613 5.086 4.470 0.005 0.000 0.269 58 S C -1.957 172.680 174.600 0.063 0.000 1.165 58 S CA -0.761 57.400 58.200 -0.064 0.000 0.840 58 S CB 0.166 63.239 63.200 -0.213 0.000 1.169 58 S HN 0.411 nan 8.310 nan 0.000 0.490 59 Y N -1.388 118.912 120.300 -0.000 0.000 2.669 59 Y HA 0.792 5.344 4.550 0.005 0.000 0.335 59 Y C 1.153 177.096 175.900 0.070 0.000 1.116 59 Y CA -0.514 57.630 58.100 0.075 0.000 1.081 59 Y CB 0.207 38.657 38.460 -0.017 0.000 1.297 59 Y HN 0.665 nan 8.280 nan 0.000 0.484 60 G N -0.008 109.015 108.800 0.372 0.000 2.514 60 G HA2 -0.310 3.653 3.960 0.005 0.000 0.217 60 G HA3 -0.310 3.653 3.960 0.005 0.000 0.217 60 G C 1.408 176.416 174.900 0.181 0.000 1.198 60 G CA 1.849 47.071 45.100 0.204 0.000 0.780 60 G HN 0.872 nan 8.290 nan 0.000 0.565 61 T N -0.256 114.484 114.554 0.310 0.000 2.881 61 T HA -0.090 4.263 4.350 0.005 0.000 0.270 61 T C 2.120 176.881 174.700 0.102 0.000 1.068 61 T CA 1.982 64.217 62.100 0.224 0.000 1.131 61 T CB -0.196 68.833 68.868 0.270 0.000 0.871 61 T HN 0.551 nan 8.240 nan 0.000 0.479 62 E N -0.092 120.046 120.200 -0.103 0.000 2.072 62 E HA -0.037 4.316 4.350 0.005 0.000 0.190 62 E C 2.268 178.771 176.600 -0.162 0.000 0.982 62 E CA 0.782 56.974 56.400 -0.346 0.000 0.803 62 E CB -0.261 28.750 29.700 -1.148 0.000 0.755 62 E HN 0.549 nan 8.360 nan 0.000 0.453 63 L N 1.086 122.212 121.223 -0.161 0.000 2.013 63 L HA -0.226 4.117 4.340 0.005 0.000 0.212 63 L C 2.822 179.766 176.870 0.124 0.000 1.073 63 L CA 1.662 56.470 54.840 -0.053 0.000 0.753 63 L CB -0.637 41.334 42.059 -0.147 0.000 0.890 63 L HN 0.406 nan 8.230 nan 0.000 0.432 64 I N -2.174 118.432 120.570 0.059 0.000 2.617 64 I HA -0.219 3.954 4.170 0.005 0.000 0.256 64 I C 2.489 178.627 176.117 0.034 0.000 1.167 64 I CA 1.175 62.500 61.300 0.042 0.000 1.469 64 I CB -0.267 37.748 38.000 0.024 0.000 1.098 64 I HN 0.306 nan 8.210 nan 0.000 0.436 65 Q N 0.373 120.200 119.800 0.045 0.000 2.172 65 Q HA -0.299 4.044 4.340 0.005 0.000 0.200 65 Q C 2.173 178.188 176.000 0.025 0.000 0.964 65 Q CA 1.822 57.649 55.803 0.040 0.000 0.855 65 Q CB -0.288 28.480 28.738 0.050 0.000 0.918 65 Q HN 0.785 nan 8.270 nan 0.000 0.444 66 H N -0.127 118.908 119.070 -0.058 0.000 2.436 66 H HA -0.067 4.492 4.556 0.005 0.000 0.294 66 H C 1.769 177.085 175.328 -0.019 0.000 1.048 66 H CA 1.310 57.274 56.048 -0.141 0.000 1.353 66 H CB 0.071 29.781 29.762 -0.087 0.000 1.414 66 H HN 0.299 nan 8.280 nan 0.000 0.536 67 L N 0.694 121.920 121.223 0.005 0.000 2.007 67 L HA -0.038 4.305 4.340 0.005 0.000 0.205 67 L C 2.058 178.967 176.870 0.066 0.000 1.073 67 L CA 1.821 56.623 54.840 -0.065 0.000 0.744 67 L CB -0.662 41.183 42.059 -0.357 0.000 0.898 67 L HN 0.328 nan 8.230 nan 0.000 0.435 68 E N -0.657 119.554 120.200 0.019 0.000 2.070 68 E HA -0.267 4.086 4.350 0.005 0.000 0.197 68 E C 1.958 178.610 176.600 0.086 0.000 1.004 68 E CA 2.126 58.557 56.400 0.051 0.000 0.805 68 E CB -0.438 29.269 29.700 0.011 0.000 0.744 68 E HN 0.767 nan 8.360 nan 0.000 0.451 69 T N -1.605 112.986 114.554 0.062 0.000 2.777 69 T HA -0.149 4.204 4.350 0.005 0.000 0.266 69 T C 1.543 176.385 174.700 0.237 0.000 1.040 69 T CA 1.298 63.472 62.100 0.124 0.000 1.141 69 T CB -0.487 68.461 68.868 0.133 0.000 0.868 69 T HN 0.362 nan 8.240 nan 0.000 0.444 70 H N -1.451 117.621 119.070 0.004 0.000 2.539 70 H HA 0.212 4.771 4.556 0.005 0.000 0.269 70 H C -0.233 174.988 175.328 -0.180 0.000 0.980 70 H CA -0.422 55.555 56.048 -0.118 0.000 1.152 70 H CB 0.268 29.918 29.762 -0.187 0.000 1.407 70 H HN 0.349 nan 8.280 nan 0.000 0.564 71 W N 2.055 123.411 121.300 0.094 0.000 1.504 71 W HA 0.137 4.800 4.660 0.005 0.000 0.313 71 W C -2.423 174.120 176.519 0.040 0.000 0.936 71 W CA -1.595 55.826 57.345 0.126 0.000 1.471 71 W CB 1.017 30.664 29.460 0.312 0.000 1.627 71 W HN 0.046 nan 8.180 nan 0.000 0.408 72 P HA -0.181 nan 4.420 nan 0.000 0.231 72 P C 0.708 177.968 177.300 -0.066 0.000 1.154 72 P CA 1.399 64.508 63.100 0.015 0.000 0.762 72 P CB 0.302 31.985 31.700 -0.027 0.000 0.790 73 N N -1.547 117.061 118.700 -0.152 0.000 2.234 73 N HA 0.090 4.833 4.740 0.005 0.000 0.227 73 N C -1.074 174.147 175.510 -0.481 0.000 1.151 73 N CA -0.214 52.616 53.050 -0.368 0.000 0.865 73 N CB 0.138 38.336 38.487 -0.481 0.000 1.066 73 N HN -0.023 nan 8.380 nan 0.000 0.515 74 Y N -0.298 120.049 120.300 0.078 0.000 2.386 74 Y HA 0.549 5.102 4.550 0.005 0.000 0.334 74 Y C -0.089 175.723 175.900 -0.146 0.000 1.002 74 Y CA -0.963 57.146 58.100 0.016 0.000 1.068 74 Y CB 1.248 39.740 38.460 0.053 0.000 1.203 74 Y HN -0.282 nan 8.280 nan 0.000 0.443 75 R N 2.478 122.885 120.500 -0.156 0.000 2.711 75 R HA 0.637 4.980 4.340 0.005 0.000 0.284 75 R C -1.674 174.350 176.300 -0.459 0.000 0.968 75 R CA -1.285 54.528 56.100 -0.478 0.000 0.924 75 R CB 2.580 32.171 30.300 -1.183 0.000 1.162 75 R HN 0.640 nan 8.270 nan 0.000 0.465 76 L N 1.523 122.551 121.223 -0.326 0.000 2.388 76 L HA 0.299 4.642 4.340 0.005 0.000 0.267 76 L C -0.063 176.766 176.870 -0.069 0.000 0.995 76 L CA -0.235 54.493 54.840 -0.186 0.000 0.864 76 L CB 1.271 43.235 42.059 -0.158 0.000 1.216 76 L HN 0.739 nan 8.230 nan 0.000 0.430 77 S N 1.829 117.556 115.700 0.045 0.000 2.573 77 S HA 0.025 4.498 4.470 0.005 0.000 0.277 77 S C 0.908 175.572 174.600 0.106 0.000 1.346 77 S CA 0.241 58.531 58.200 0.151 0.000 1.034 77 S CB 0.682 64.029 63.200 0.245 0.000 0.879 77 S HN 0.727 nan 8.310 nan 0.000 0.528 78 D N 1.869 122.338 120.400 0.115 0.000 2.178 78 D HA -0.034 4.609 4.640 0.005 0.000 0.202 78 D C 1.802 178.197 176.300 0.159 0.000 0.974 78 D CA 1.615 55.699 54.000 0.141 0.000 0.841 78 D CB -0.455 40.393 40.800 0.079 0.000 0.953 78 D HN 0.752 nan 8.370 nan 0.000 0.478 79 T N -0.390 114.227 114.554 0.105 0.000 2.595 79 T HA -0.138 4.215 4.350 0.005 0.000 0.264 79 T C 2.185 176.945 174.700 0.100 0.000 1.058 79 T CA 1.791 63.946 62.100 0.091 0.000 1.166 79 T CB -0.651 68.255 68.868 0.063 0.000 0.863 79 T HN -0.029 nan 8.240 nan 0.000 0.415 80 V N 2.183 122.140 119.914 0.071 0.000 2.255 80 V HA -0.150 3.974 4.120 0.005 0.000 0.247 80 V C 2.492 178.585 176.094 -0.002 0.000 1.051 80 V CA 1.630 63.946 62.300 0.026 0.000 1.018 80 V CB -1.105 30.726 31.823 0.014 0.000 0.641 80 V HN 0.310 nan 8.190 nan 0.000 0.445 81 L N -0.396 120.831 121.223 0.007 0.000 2.051 81 L HA -0.232 4.111 4.340 0.005 0.000 0.214 81 L C 2.295 179.069 176.870 -0.161 0.000 1.076 81 L CA 2.205 56.999 54.840 -0.076 0.000 0.758 81 L CB -0.882 41.158 42.059 -0.031 0.000 0.890 81 L HN 0.355 nan 8.230 nan 0.000 0.433 82 Y N -0.371 119.886 120.300 -0.071 0.000 2.373 82 Y HA -0.111 4.442 4.550 0.005 0.000 0.293 82 Y C 2.516 178.390 175.900 -0.043 0.000 1.129 82 Y CA 1.598 59.660 58.100 -0.062 0.000 1.226 82 Y CB -0.679 37.768 38.460 -0.021 0.000 1.000 82 Y HN 0.210 nan 8.280 nan 0.000 0.549 83 T N -0.508 114.084 114.554 0.063 0.000 2.867 83 T HA -0.152 4.201 4.350 0.005 0.000 0.268 83 T C 2.187 176.888 174.700 0.001 0.000 1.057 83 T CA 1.074 63.196 62.100 0.037 0.000 1.136 83 T CB -0.444 68.434 68.868 0.016 0.000 0.874 83 T HN 0.400 nan 8.240 nan 0.000 0.466 84 A N 1.463 124.243 122.820 -0.067 0.000 1.841 84 A HA 0.062 4.385 4.320 0.005 0.000 0.214 84 A C 2.282 179.812 177.584 -0.091 0.000 1.195 84 A CA 1.085 53.068 52.037 -0.090 0.000 0.611 84 A CB -1.016 17.881 19.000 -0.172 0.000 0.835 84 A HN 0.419 nan 8.150 nan 0.000 0.443 85 L N -0.163 120.904 121.223 -0.260 0.000 2.043 85 L HA -0.281 4.062 4.340 0.005 0.000 0.212 85 L C 2.724 179.490 176.870 -0.174 0.000 1.075 85 L CA 2.147 56.771 54.840 -0.359 0.000 0.752 85 L CB -0.410 41.216 42.059 -0.721 0.000 0.891 85 L HN 0.515 nan 8.230 nan 0.000 0.432 86 K N 0.097 120.449 120.400 -0.080 0.000 1.991 86 K HA -0.279 4.044 4.320 0.005 0.000 0.212 86 K C 2.283 178.882 176.600 -0.002 0.000 1.049 86 K CA 2.155 58.440 56.287 -0.004 0.000 0.932 86 K CB -0.446 32.085 32.500 0.051 0.000 0.717 86 K HN 0.125 nan 8.250 nan 0.000 0.441 87 F N 2.193 122.096 119.950 -0.077 0.000 2.063 87 F HA -0.270 4.260 4.527 0.005 0.000 0.298 87 F C 1.977 177.730 175.800 -0.078 0.000 1.109 87 F CA 1.763 59.721 58.000 -0.071 0.000 1.212 87 F CB -0.471 38.481 39.000 -0.081 0.000 0.973 87 F HN 0.040 nan 8.300 nan 0.000 0.480 88 L N -0.165 120.971 121.223 -0.145 0.000 2.079 88 L HA -0.217 4.126 4.340 0.005 0.000 0.210 88 L C 2.525 179.250 176.870 -0.242 0.000 1.081 88 L CA 1.731 56.429 54.840 -0.238 0.000 0.752 88 L CB -0.729 41.260 42.059 -0.117 0.000 0.896 88 L HN 0.263 nan 8.230 nan 0.000 0.433 89 E N -0.184 119.916 120.200 -0.167 0.000 2.076 89 E HA -0.172 4.181 4.350 0.005 0.000 0.190 89 E C 1.624 178.139 176.600 -0.142 0.000 0.979 89 E CA 0.892 57.224 56.400 -0.114 0.000 0.807 89 E CB 0.046 29.720 29.700 -0.044 0.000 0.761 89 E HN 0.433 nan 8.360 nan 0.000 0.454 90 D N 0.849 121.151 120.400 -0.164 0.000 2.311 90 D HA -0.139 4.504 4.640 0.005 0.000 0.212 90 D C 1.187 177.353 176.300 -0.224 0.000 0.972 90 D CA 0.929 54.835 54.000 -0.157 0.000 0.887 90 D CB 0.024 40.748 40.800 -0.128 0.000 0.915 90 D HN 0.127 nan 8.370 nan 0.000 0.497 91 E N -0.099 119.893 120.200 -0.347 0.000 2.498 91 E HA 0.050 4.403 4.350 0.005 0.000 0.203 91 E C 0.048 176.521 176.600 -0.212 0.000 1.013 91 E CA -0.051 56.146 56.400 -0.337 0.000 0.927 91 E CB 0.208 29.563 29.700 -0.575 0.000 1.012 91 E HN 0.337 nan 8.360 nan 0.000 0.482 92 Q N 0.015 119.713 119.800 -0.171 0.000 2.460 92 Q HA -0.191 4.152 4.340 0.005 0.000 0.311 92 Q C 0.661 176.600 176.000 -0.102 0.000 1.396 92 Q CA 0.404 56.141 55.803 -0.109 0.000 0.838 92 Q CB -2.075 26.615 28.738 -0.080 0.000 1.140 92 Q HN 0.339 nan 8.270 nan 0.000 0.415 93 I N -1.068 119.430 120.570 -0.120 0.000 4.139 93 I HA 0.195 4.368 4.170 0.005 0.000 0.320 93 I C 0.434 176.507 176.117 -0.075 0.000 1.290 93 I CA -0.011 61.231 61.300 -0.096 0.000 1.253 93 I CB 0.721 38.655 38.000 -0.111 0.000 1.122 93 I HN 0.229 nan 8.210 nan 0.000 0.421 94 I N 0.182 120.707 120.570 -0.074 0.000 2.582 94 I HA 0.300 4.473 4.170 0.005 0.000 0.292 94 I C 0.016 176.126 176.117 -0.011 0.000 1.066 94 I CA -0.287 60.988 61.300 -0.042 0.000 1.053 94 I CB 1.936 39.899 38.000 -0.061 0.000 1.241 94 I HN -0.012 nan 8.210 nan 0.000 0.421 95 S N 4.449 120.156 115.700 0.012 0.000 2.689 95 S HA 0.995 5.468 4.470 0.005 0.000 0.306 95 S C -0.393 174.200 174.600 -0.012 0.000 1.104 95 S CA -0.455 57.751 58.200 0.011 0.000 0.973 95 S CB 1.830 65.042 63.200 0.021 0.000 1.121 95 S HN 0.952 nan 8.310 nan 0.000 0.523 96 G N 0.406 109.154 108.800 -0.086 0.000 2.682 96 G HA2 0.649 4.612 3.960 0.005 0.000 0.300 96 G HA3 0.649 4.612 3.960 0.005 0.000 0.300 96 G C -1.325 173.420 174.900 -0.258 0.000 1.391 96 G CA -0.900 44.002 45.100 -0.331 0.000 0.990 96 G HN 0.907 nan 8.290 nan 0.000 0.501 97 Y N -1.075 118.988 120.300 -0.395 0.000 2.914 97 Y HA 0.878 5.431 4.550 0.005 0.000 0.315 97 Y C -1.283 174.328 175.900 -0.482 0.000 1.345 97 Y CA -2.605 55.328 58.100 -0.278 0.000 1.121 97 Y CB 1.492 39.883 38.460 -0.114 0.000 1.363 97 Y HN 0.440 nan 8.280 nan 0.000 0.566 98 W N 1.500 122.889 121.300 0.147 0.000 2.619 98 W HA 0.548 5.211 4.660 0.005 0.000 0.327 98 W C -0.648 175.943 176.519 0.120 0.000 1.027 98 W CA -0.718 56.640 57.345 0.022 0.000 1.233 98 W CB 1.981 31.439 29.460 -0.003 0.000 1.370 98 W HN 0.253 nan 8.180 nan 0.000 0.453 99 K N 4.031 124.597 120.400 0.276 0.000 2.324 99 K HA 0.392 4.715 4.320 0.005 0.000 0.253 99 K C -0.435 176.249 176.600 0.140 0.000 0.932 99 K CA -0.792 55.626 56.287 0.218 0.000 0.799 99 K CB 1.417 34.048 32.500 0.219 0.000 1.154 99 K HN 0.539 nan 8.250 nan 0.000 0.425 100 K N 0.733 121.197 120.400 0.107 0.000 2.237 100 K HA 0.274 4.597 4.320 0.005 0.000 0.270 100 K C -0.612 176.009 176.600 0.034 0.000 1.015 100 K CA -0.602 55.721 56.287 0.062 0.000 0.949 100 K CB 1.062 33.590 32.500 0.046 0.000 0.976 100 K HN 0.107 nan 8.250 nan 0.000 0.472 101 V N 2.384 122.305 119.914 0.013 0.000 2.350 101 V HA 0.131 4.254 4.120 0.005 0.000 0.285 101 V C -0.096 176.002 176.094 0.007 0.000 1.014 101 V CA -0.972 61.327 62.300 -0.003 0.000 0.831 101 V CB 1.061 32.863 31.823 -0.035 0.000 1.000 101 V HN 0.878 nan 8.190 nan 0.000 0.433 102 E N 3.282 123.490 120.200 0.015 0.000 3.025 102 E HA -0.042 4.311 4.350 0.005 0.000 0.248 102 E C 1.368 177.976 176.600 0.013 0.000 0.938 102 E CA 1.518 57.928 56.400 0.016 0.000 0.958 102 E CB 0.344 30.057 29.700 0.022 0.000 0.898 102 E HN 1.178 nan 8.360 nan 0.000 0.537 103 G N 4.639 113.445 108.800 0.010 0.000 2.179 103 G HA2 -0.328 3.636 3.960 0.005 0.000 0.260 103 G HA3 -0.328 3.636 3.960 0.005 0.000 0.260 103 G C 0.526 175.430 174.900 0.006 0.000 0.977 103 G CA 0.487 45.592 45.100 0.009 0.000 0.641 103 G HN 0.528 nan 8.290 nan 0.000 0.533 104 R N 0.455 120.957 120.500 0.003 0.000 2.358 104 R HA 0.471 4.814 4.340 0.005 0.000 0.309 104 R C 1.718 178.016 176.300 -0.003 0.000 1.026 104 R CA 0.168 56.268 56.100 0.000 0.000 0.909 104 R CB 0.202 30.500 30.300 -0.003 0.000 1.153 104 R HN 0.249 nan 8.270 nan 0.000 0.515 105 G N 3.078 111.874 108.800 -0.006 0.000 2.517 105 G HA2 -0.297 3.666 3.960 0.005 0.000 0.222 105 G HA3 -0.297 3.666 3.960 0.005 0.000 0.222 105 G C 0.715 175.603 174.900 -0.019 0.000 1.109 105 G CA 0.456 45.549 45.100 -0.013 0.000 0.746 105 G HN 0.442 nan 8.290 nan 0.000 0.576 106 R N 1.629 122.121 120.500 -0.014 0.000 2.248 106 R HA 0.263 4.606 4.340 0.005 0.000 0.328 106 R C -2.072 174.230 176.300 0.003 0.000 1.067 106 R CA -1.705 54.386 56.100 -0.015 0.000 0.924 106 R CB 0.984 31.281 30.300 -0.005 0.000 1.013 106 R HN 0.075 nan 8.270 nan 0.000 0.454 107 P HA 0.041 nan 4.420 nan 0.000 0.274 107 P C -1.246 176.167 177.300 0.189 0.000 1.260 107 P CA -0.191 62.961 63.100 0.086 0.000 0.793 107 P CB 0.729 32.461 31.700 0.053 0.000 1.048 108 R N 0.173 120.805 120.500 0.219 0.000 2.575 108 R HA 0.319 4.662 4.340 0.005 0.000 0.293 108 R C 0.009 176.236 176.300 -0.122 0.000 0.983 108 R CA -0.853 55.279 56.100 0.052 0.000 0.887 108 R CB 1.265 31.428 30.300 -0.229 0.000 1.184 108 R HN 0.433 nan 8.270 nan 0.000 0.445 109 R N 4.541 124.767 120.500 -0.457 0.000 2.340 109 R HA 0.321 4.664 4.340 0.005 0.000 0.300 109 R C -0.411 175.374 176.300 -0.859 0.000 1.069 109 R CA -0.487 54.902 56.100 -1.184 0.000 0.984 109 R CB 0.760 30.175 30.300 -1.475 0.000 1.003 109 R HN 0.266 nan 8.270 nan 0.000 0.459 110 M N 3.198 122.153 119.600 -1.076 0.000 2.436 110 M HA 0.333 4.816 4.480 0.005 0.000 0.331 110 M C -1.085 174.538 176.300 -1.128 0.000 1.135 110 M CA -0.956 53.781 55.300 -0.939 0.000 0.987 110 M CB 1.620 33.542 32.600 -1.129 0.000 1.687 110 M HN 0.561 nan 8.290 nan 0.000 0.445 111 Y N 1.391 121.435 120.300 -0.426 0.000 2.387 111 Y HA 0.532 5.085 4.550 0.005 0.000 0.336 111 Y C 0.148 175.948 175.900 -0.167 0.000 1.067 111 Y CA -0.603 57.318 58.100 -0.298 0.000 1.114 111 Y CB 1.525 39.833 38.460 -0.254 0.000 1.208 111 Y HN 0.538 nan 8.280 nan 0.000 0.458 112 Q N 1.208 121.045 119.800 0.061 0.000 2.416 112 Q HA 0.566 4.909 4.340 0.005 0.000 0.281 112 Q C -1.681 174.340 176.000 0.034 0.000 1.067 112 Q CA -1.138 54.715 55.803 0.084 0.000 0.809 112 Q CB 2.032 30.893 28.738 0.204 0.000 1.418 112 Q HN 0.637 nan 8.270 nan 0.000 0.411 113 L N 2.177 123.403 121.223 0.005 0.000 2.559 113 L HA -0.002 4.341 4.340 0.005 0.000 0.274 113 L C 1.306 178.174 176.870 -0.004 0.000 1.205 113 L CA 0.326 55.155 54.840 -0.018 0.000 0.907 113 L CB 0.526 42.570 42.059 -0.026 0.000 1.153 113 L HN 1.075 nan 8.230 nan 0.000 0.490 114 A N 4.365 127.176 122.820 -0.015 0.000 1.834 114 A HA -0.153 4.170 4.320 0.005 0.000 0.216 114 A C 1.153 178.730 177.584 -0.011 0.000 1.203 114 A CA 1.239 53.269 52.037 -0.011 0.000 0.621 114 A CB -0.269 18.716 19.000 -0.026 0.000 0.841 114 A HN 0.816 nan 8.150 nan 0.000 0.446 115 Q N -2.409 117.380 119.800 -0.017 0.000 2.173 115 Q HA 0.592 4.935 4.340 0.005 0.000 0.186 115 Q C 1.219 177.212 176.000 -0.012 0.000 1.018 115 Q CA -0.301 55.493 55.803 -0.015 0.000 1.064 115 Q CB 0.804 29.531 28.738 -0.017 0.000 1.130 115 Q HN 0.438 nan 8.270 nan 0.000 0.553 116 A N 0.756 123.570 122.820 -0.010 0.000 2.172 116 A HA 0.031 4.354 4.320 0.005 0.000 0.215 116 A C 0.317 177.897 177.584 -0.006 0.000 1.610 116 A CA 0.327 52.359 52.037 -0.008 0.000 0.606 116 A CB -0.403 18.593 19.000 -0.007 0.000 1.182 116 A HN 0.691 nan 8.150 nan 0.000 0.499 117 N N 1.672 120.369 118.700 -0.005 0.000 2.411 117 N HA 0.335 5.078 4.740 0.005 0.000 0.259 117 N C -1.603 173.903 175.510 -0.006 0.000 1.103 117 N CA 0.160 53.208 53.050 -0.003 0.000 0.954 117 N CB 1.077 39.564 38.487 -0.001 0.000 1.085 117 N HN 0.407 nan 8.380 nan 0.000 0.485 118 D N 0.045 120.441 120.400 -0.007 0.000 2.738 118 D HA 0.308 4.951 4.640 0.005 0.000 0.237 118 D C -0.178 176.118 176.300 -0.006 0.000 1.123 118 D CA -0.397 53.596 54.000 -0.011 0.000 0.856 118 D CB 1.794 42.583 40.800 -0.018 0.000 1.552 118 D HN 0.228 nan 8.370 nan 0.000 0.480 119 D N 1.140 121.537 120.400 -0.005 0.000 2.454 119 D HA 0.089 4.732 4.640 0.005 0.000 0.219 119 D C 1.547 177.848 176.300 0.001 0.000 1.081 119 D CA 0.066 54.066 54.000 0.001 0.000 0.867 119 D CB 0.583 41.384 40.800 0.003 0.000 1.054 119 D HN 0.286 nan 8.370 nan 0.000 0.500 120 R N 0.906 121.404 120.500 -0.004 0.000 2.115 120 R HA -0.080 4.263 4.340 0.005 0.000 0.230 120 R C 2.316 178.615 176.300 -0.001 0.000 1.111 120 R CA 1.401 57.501 56.100 0.000 0.000 0.976 120 R CB 0.163 30.459 30.300 -0.005 0.000 0.870 120 R HN 0.117 nan 8.270 nan 0.000 0.445 121 S N 0.381 116.073 115.700 -0.014 0.000 2.335 121 S HA -0.164 4.309 4.470 0.005 0.000 0.217 121 S C 1.937 176.528 174.600 -0.015 0.000 1.032 121 S CA 0.706 58.891 58.200 -0.026 0.000 0.985 121 S CB -0.470 62.704 63.200 -0.044 0.000 0.896 121 S HN 0.263 nan 8.310 nan 0.000 0.445 122 R N 1.605 122.102 120.500 -0.005 0.000 2.168 122 R HA -0.239 4.104 4.340 0.005 0.000 0.242 122 R C 1.853 178.165 176.300 0.021 0.000 1.123 122 R CA 2.471 58.578 56.100 0.011 0.000 0.928 122 R CB -0.859 29.451 30.300 0.016 0.000 0.873 122 R HN 0.443 nan 8.270 nan 0.000 0.434 123 D N -0.222 120.189 120.400 0.019 0.000 2.123 123 D HA -0.162 4.481 4.640 0.005 0.000 0.196 123 D C 1.824 178.141 176.300 0.029 0.000 0.992 123 D CA 1.307 55.321 54.000 0.025 0.000 0.833 123 D CB -0.016 40.797 40.800 0.020 0.000 0.954 123 D HN 0.267 nan 8.370 nan 0.000 0.455 124 L N -0.081 121.154 121.223 0.020 0.000 2.217 124 L HA -0.021 4.322 4.340 0.005 0.000 0.211 124 L C 2.315 179.204 176.870 0.032 0.000 1.107 124 L CA 0.631 55.482 54.840 0.019 0.000 0.783 124 L CB -0.228 41.835 42.059 0.007 0.000 0.919 124 L HN 0.035 nan 8.230 nan 0.000 0.442 125 A N -0.489 122.349 122.820 0.030 0.000 1.873 125 A HA -0.258 4.066 4.320 0.005 0.000 0.215 125 A C 2.239 179.903 177.584 0.134 0.000 1.186 125 A CA 1.536 53.611 52.037 0.064 0.000 0.616 125 A CB -0.550 18.464 19.000 0.023 0.000 0.823 125 A HN 0.440 nan 8.150 nan 0.000 0.442 126 Q N -0.243 119.613 119.800 0.094 0.000 2.096 126 Q HA -0.224 4.119 4.340 0.005 0.000 0.208 126 Q C 2.023 178.084 176.000 0.102 0.000 0.993 126 Q CA 1.916 57.774 55.803 0.091 0.000 0.862 126 Q CB -0.325 28.451 28.738 0.063 0.000 0.915 126 Q HN 0.678 nan 8.270 nan 0.000 0.416 127 L N -0.075 121.209 121.223 0.101 0.000 2.043 127 L HA -0.250 4.093 4.340 0.005 0.000 0.212 127 L C 2.390 179.367 176.870 0.179 0.000 1.075 127 L CA 1.820 56.727 54.840 0.110 0.000 0.752 127 L CB -0.766 41.340 42.059 0.079 0.000 0.891 127 L HN 0.596 nan 8.230 nan 0.000 0.432 128 W N 1.354 122.644 121.300 -0.017 0.000 2.381 128 W HA -0.205 4.458 4.660 0.005 0.000 0.321 128 W C 2.131 178.683 176.519 0.055 0.000 1.196 128 W CA 1.395 58.721 57.345 -0.031 0.000 1.304 128 W CB -0.283 29.130 29.460 -0.078 0.000 1.166 128 W HN 0.143 nan 8.180 nan 0.000 0.473 129 E N 0.106 120.307 120.200 0.002 0.000 2.197 129 E HA -0.323 4.030 4.350 0.005 0.000 0.205 129 E C 2.183 178.720 176.600 -0.105 0.000 1.029 129 E CA 2.097 58.441 56.400 -0.092 0.000 0.828 129 E CB -0.209 29.536 29.700 0.075 0.000 0.737 129 E HN 0.374 nan 8.360 nan 0.000 0.464 130 R N -0.747 119.733 120.500 -0.033 0.000 2.052 130 R HA -0.107 4.236 4.340 0.005 0.000 0.226 130 R C 2.180 178.442 176.300 -0.063 0.000 1.145 130 R CA 1.068 57.153 56.100 -0.025 0.000 0.952 130 R CB -0.585 29.727 30.300 0.020 0.000 0.847 130 R HN 0.172 nan 8.270 nan 0.000 0.431 131 Y N 2.288 122.482 120.300 -0.177 0.000 2.150 131 Y HA -0.435 4.118 4.550 0.005 0.000 0.264 131 Y C 1.942 177.698 175.900 -0.240 0.000 1.278 131 Y CA 2.218 60.194 58.100 -0.207 0.000 1.089 131 Y CB -0.774 37.542 38.460 -0.239 0.000 0.903 131 Y HN 0.035 nan 8.280 nan 0.000 0.513 132 L N -0.905 120.124 121.223 -0.324 0.000 2.077 132 L HA -0.474 3.869 4.340 0.005 0.000 0.231 132 L C 2.399 179.186 176.870 -0.138 0.000 1.100 132 L CA 2.197 56.919 54.840 -0.196 0.000 0.819 132 L CB -1.415 40.595 42.059 -0.081 0.000 0.913 132 L HN 0.261 nan 8.230 nan 0.000 0.446 133 S N -1.170 114.449 115.700 -0.134 0.000 2.351 133 S HA -0.139 4.334 4.470 0.005 0.000 0.220 133 S C 1.214 175.720 174.600 -0.158 0.000 1.035 133 S CA 1.348 59.484 58.200 -0.107 0.000 1.031 133 S CB -0.288 62.864 63.200 -0.079 0.000 0.928 133 S HN 0.532 nan 8.310 nan 0.000 0.433 134 S N 0.000 115.563 115.700 -0.229 0.000 2.498 134 S HA 0.000 4.473 4.470 0.005 0.000 0.327 134 S CA 0.000 58.037 58.200 -0.272 0.000 1.107 134 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517