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 1kze_1_1 DATA FIRST_RESID 115 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF S 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.028 176.600 -0.953 0.000 0.988 115 K CA 0.000 55.853 56.287 -0.723 0.000 0.838 115 K CB 0.000 32.103 32.500 -0.661 0.000 1.064 116 Y N 1.399 121.431 120.300 -0.446 0.000 2.393 116 Y HA 0.582 5.132 4.550 -0.001 0.000 0.341 116 Y C -0.506 175.193 175.900 -0.336 0.000 0.988 116 Y CA -0.963 56.966 58.100 -0.286 0.000 1.078 116 Y CB 1.251 39.688 38.460 -0.039 0.000 1.203 116 Y HN 0.305 nan 8.280 nan 0.000 0.453 117 F N 2.993 123.109 119.950 0.276 0.000 2.482 117 F HA 0.664 5.189 4.527 -0.003 0.000 0.331 117 F C -0.531 175.395 175.800 0.211 0.000 1.115 117 F CA -0.989 57.134 58.000 0.205 0.000 0.955 117 F CB 1.586 40.647 39.000 0.101 0.000 1.136 117 F HN 0.287 nan 8.300 nan 0.000 0.452 118 M N 1.965 121.821 119.600 0.427 0.000 2.464 118 M HA 0.453 4.931 4.480 -0.002 0.000 0.308 118 M C -0.300 176.140 176.300 0.234 0.000 1.127 118 M CA -0.464 55.012 55.300 0.292 0.000 0.913 118 M CB 2.365 35.134 32.600 0.282 0.000 1.689 118 M HN 0.437 nan 8.290 nan 0.000 0.445 119 S N 0.788 116.583 115.700 0.159 0.000 2.549 119 S HA 0.810 5.279 4.470 -0.002 0.000 0.297 119 S C -0.137 174.527 174.600 0.107 0.000 1.115 119 S CA -0.654 57.618 58.200 0.120 0.000 1.059 119 S CB 0.789 64.040 63.200 0.086 0.000 1.046 119 S HN 0.798 nan 8.310 nan 0.000 0.506 120 S N 2.440 118.202 115.700 0.102 0.000 2.645 120 S HA 0.356 4.824 4.470 -0.002 0.000 0.266 120 S C 1.224 175.866 174.600 0.071 0.000 1.258 120 S CA -0.109 58.146 58.200 0.090 0.000 0.990 120 S CB 0.897 64.157 63.200 0.099 0.000 0.967 120 S HN 1.258 nan 8.310 nan 0.000 0.556 121 V N -2.132 117.817 119.914 0.059 0.000 3.379 121 V HA 0.393 4.511 4.120 -0.002 0.000 0.249 121 V C 0.684 176.803 176.094 0.042 0.000 1.184 121 V CA -0.199 62.128 62.300 0.046 0.000 1.106 121 V CB -0.852 30.993 31.823 0.036 0.000 0.826 121 V HN 0.717 nan 8.190 nan 0.000 0.465 122 R N 0.815 121.344 120.500 0.047 0.000 2.720 122 R HA 0.663 5.002 4.340 -0.002 0.000 0.272 122 R C -0.516 175.817 176.300 0.055 0.000 0.991 122 R CA -0.806 55.319 56.100 0.041 0.000 1.010 122 R CB 1.421 31.742 30.300 0.036 0.000 1.141 122 R HN 0.304 nan 8.270 nan 0.000 0.494 123 R N 1.706 122.230 120.500 0.040 0.000 2.500 123 R HA 0.544 4.882 4.340 -0.002 0.000 0.277 123 R C 0.027 176.365 176.300 0.063 0.000 1.026 123 R CA -0.453 55.675 56.100 0.048 0.000 1.058 123 R CB 1.270 31.560 30.300 -0.017 0.000 1.078 123 R HN 0.638 nan 8.270 nan 0.000 0.509 124 M N -1.051 118.623 119.600 0.124 0.000 2.694 124 M HA 0.446 4.925 4.480 -0.002 0.000 0.276 124 M C -3.067 173.397 176.300 0.272 0.000 1.167 124 M CA -2.359 53.024 55.300 0.138 0.000 0.849 124 M CB 2.190 34.858 32.600 0.114 0.000 1.705 124 M HN 0.174 nan 8.290 nan 0.000 0.504 125 P HA 0.186 nan 4.420 nan 0.000 0.272 125 P C 0.519 177.836 177.300 0.028 0.000 1.240 125 P CA -0.539 62.697 63.100 0.226 0.000 0.791 125 P CB 0.609 32.369 31.700 0.100 0.000 0.978 126 L N 2.187 123.204 121.223 -0.342 0.000 2.079 126 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 126 L C 1.684 178.381 176.870 -0.288 0.000 1.081 126 L CA 2.059 56.476 54.840 -0.704 0.000 0.752 126 L CB -1.115 40.442 42.059 -0.835 0.000 0.896 126 L HN 0.341 nan 8.230 nan 0.000 0.433 127 N N -0.965 117.643 118.700 -0.154 0.000 2.104 127 N HA -0.271 4.468 4.740 -0.002 0.000 0.190 127 N C 1.952 177.428 175.510 -0.056 0.000 1.024 127 N CA 1.378 54.377 53.050 -0.086 0.000 0.853 127 N CB -0.172 38.287 38.487 -0.046 0.000 1.008 127 N HN 0.283 nan 8.380 nan 0.000 0.424 128 R N 0.857 121.338 120.500 -0.032 0.000 2.090 128 R HA 0.031 4.370 4.340 -0.002 0.000 0.228 128 R C 2.117 178.419 176.300 0.003 0.000 1.110 128 R CA 1.104 57.204 56.100 -0.000 0.000 0.973 128 R CB -0.117 30.198 30.300 0.026 0.000 0.869 128 R HN 0.155 nan 8.270 nan 0.000 0.440 129 A N 1.027 123.839 122.820 -0.013 0.000 1.902 129 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 129 A C 1.912 179.481 177.584 -0.025 0.000 1.181 129 A CA 1.555 53.595 52.037 0.006 0.000 0.623 129 A CB -0.358 18.639 19.000 -0.006 0.000 0.818 129 A HN 0.315 nan 8.150 nan 0.000 0.443 130 K N -0.389 119.967 120.400 -0.074 0.000 2.057 130 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 130 K C 2.306 178.891 176.600 -0.026 0.000 1.049 130 K CA 1.171 57.420 56.287 -0.063 0.000 0.931 130 K CB -0.342 32.110 32.500 -0.080 0.000 0.714 130 K HN 0.443 nan 8.250 nan 0.000 0.440 131 A N 1.401 124.211 122.820 -0.016 0.000 1.933 131 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 131 A C 2.077 179.675 177.584 0.024 0.000 1.175 131 A CA 1.154 53.193 52.037 0.003 0.000 0.628 131 A CB -0.454 18.549 19.000 0.004 0.000 0.814 131 A HN 0.252 nan 8.150 nan 0.000 0.444 132 L N -0.157 121.086 121.223 0.033 0.000 2.005 132 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 132 L C 2.441 179.365 176.870 0.089 0.000 1.072 132 L CA 2.390 57.267 54.840 0.061 0.000 0.744 132 L CB -0.987 41.114 42.059 0.071 0.000 0.895 132 L HN 0.444 nan 8.230 nan 0.000 0.433 133 c N -0.817 117.824 118.600 0.067 0.000 2.425 133 c HA -0.090 4.478 4.570 -0.002 0.000 0.277 133 c C 2.867 176.999 174.090 0.071 0.000 1.280 133 c CA 1.074 57.441 56.329 0.062 0.000 1.744 133 c CB -1.309 41.161 42.510 -0.065 0.000 1.989 133 c HN 0.639 nan 8.230 nan 0.000 0.491 134 S N 0.493 116.215 115.700 0.037 0.000 2.402 134 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 134 S C 1.804 176.445 174.600 0.070 0.000 1.021 134 S CA 1.347 59.571 58.200 0.039 0.000 0.974 134 S CB -0.337 62.871 63.200 0.014 0.000 0.800 134 S HN 0.677 nan 8.310 nan 0.000 0.484 135 E N 1.595 121.840 120.200 0.075 0.000 2.160 135 E HA -0.058 4.290 4.350 -0.002 0.000 0.195 135 E C 1.073 177.726 176.600 0.089 0.000 0.991 135 E CA 1.049 57.491 56.400 0.069 0.000 0.810 135 E CB -0.192 29.544 29.700 0.060 0.000 0.742 135 E HN 0.459 nan 8.360 nan 0.000 0.466 136 L N 0.394 121.710 121.223 0.155 0.000 2.791 136 L HA 0.228 4.566 4.340 -0.002 0.000 0.239 136 L C -0.052 176.982 176.870 0.273 0.000 1.203 136 L CA 0.019 54.961 54.840 0.170 0.000 1.002 136 L CB -0.158 41.982 42.059 0.136 0.000 1.295 136 L HN 0.099 nan 8.230 nan 0.000 0.504 137 Q N -0.496 119.423 119.800 0.199 0.000 2.481 137 Q HA -0.181 4.158 4.340 -0.002 0.000 0.272 137 Q C 0.516 176.633 176.000 0.196 0.000 1.157 137 Q CA 0.551 56.452 55.803 0.163 0.000 0.935 137 Q CB -1.789 27.024 28.738 0.126 0.000 1.338 137 Q HN 0.666 nan 8.270 nan 0.000 0.494 138 G N -0.907 107.981 108.800 0.146 0.000 3.075 138 G HA2 0.762 4.721 3.960 -0.002 0.000 0.253 138 G HA3 0.762 4.721 3.960 -0.002 0.000 0.253 138 G C -0.817 173.930 174.900 -0.255 0.000 1.353 138 G CA 0.350 45.274 45.100 -0.294 0.000 1.051 138 G HN 0.038 nan 8.290 nan 0.000 0.553 139 T N -1.953 112.385 114.554 -0.360 0.000 2.812 139 T HA 0.464 4.812 4.350 -0.002 0.000 0.294 139 T C -0.754 173.832 174.700 -0.191 0.000 1.159 139 T CA -0.372 61.612 62.100 -0.193 0.000 1.008 139 T CB 1.466 70.259 68.868 -0.125 0.000 1.289 139 T HN 0.459 nan 8.240 nan 0.000 0.514 140 V N 2.814 122.661 119.914 -0.112 0.000 2.585 140 V HA 0.466 4.584 4.120 -0.002 0.000 0.296 140 V C 1.176 177.234 176.094 -0.061 0.000 1.035 140 V CA -0.348 61.906 62.300 -0.077 0.000 1.084 140 V CB 0.371 32.153 31.823 -0.069 0.000 0.953 140 V HN 1.088 nan 8.190 nan 0.000 0.483 141 A N 4.451 127.259 122.820 -0.020 0.000 2.567 141 A HA 0.349 4.668 4.320 -0.002 0.000 0.240 141 A C 0.611 178.170 177.584 -0.042 0.000 1.053 141 A CA 0.370 52.431 52.037 0.042 0.000 0.755 141 A CB -0.275 18.759 19.000 0.056 0.000 0.978 141 A HN 0.869 nan 8.150 nan 0.000 0.507 142 T N 6.174 120.734 114.554 0.009 0.000 2.934 142 T HA 0.489 4.837 4.350 -0.002 0.000 0.328 142 T C -2.776 171.938 174.700 0.023 0.000 1.068 142 T CA -0.794 61.283 62.100 -0.038 0.000 1.018 142 T CB 1.355 70.217 68.868 -0.011 0.000 1.009 142 T HN 0.590 nan 8.240 nan 0.000 0.471 143 P HA 0.281 nan 4.420 nan 0.000 0.276 143 P C 0.218 177.603 177.300 0.141 0.000 1.235 143 P CA -0.523 62.614 63.100 0.062 0.000 0.772 143 P CB 1.205 32.974 31.700 0.115 0.000 0.871 144 R N 2.131 122.640 120.500 0.013 0.000 2.334 144 R HA 0.169 4.508 4.340 -0.002 0.000 0.212 144 R C 0.402 176.564 176.300 -0.231 0.000 0.897 144 R CA 0.239 56.345 56.100 0.010 0.000 1.056 144 R CB -0.447 29.863 30.300 0.017 0.000 1.046 144 R HN 0.666 nan 8.270 nan 0.000 0.513 145 N N -2.586 115.756 118.700 -0.597 0.000 3.020 145 N HA 0.245 4.984 4.740 -0.002 0.000 0.248 145 N C 0.120 174.988 175.510 -1.069 0.000 1.480 145 N CA -0.118 52.345 53.050 -0.979 0.000 0.874 145 N CB 0.275 38.536 38.487 -0.376 0.000 1.433 145 N HN -0.207 nan 8.380 nan 0.000 0.530 146 A N -0.346 122.020 122.820 -0.758 0.000 1.978 146 A HA -0.144 4.174 4.320 -0.002 0.000 0.220 146 A C 1.457 178.944 177.584 -0.163 0.000 1.170 146 A CA 1.770 53.637 52.037 -0.283 0.000 0.636 146 A CB -0.870 18.094 19.000 -0.061 0.000 0.810 146 A HN 0.746 nan 8.150 nan 0.000 0.448 147 E N 0.167 120.273 120.200 -0.156 0.000 2.046 147 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 147 E C 1.937 178.501 176.600 -0.059 0.000 0.982 147 E CA 1.439 57.793 56.400 -0.076 0.000 0.800 147 E CB -0.278 29.391 29.700 -0.052 0.000 0.756 147 E HN 0.752 nan 8.360 nan 0.000 0.449 148 E N 0.216 120.366 120.200 -0.083 0.000 2.150 148 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 148 E C 1.834 178.327 176.600 -0.177 0.000 0.985 148 E CA 0.853 57.227 56.400 -0.043 0.000 0.814 148 E CB -0.135 29.581 29.700 0.027 0.000 0.752 148 E HN 0.159 nan 8.360 nan 0.000 0.466 149 N N 0.839 119.463 118.700 -0.126 0.000 2.084 149 N HA -0.201 4.538 4.740 -0.002 0.000 0.190 149 N C 1.841 177.313 175.510 -0.064 0.000 1.030 149 N CA 1.183 54.215 53.050 -0.030 0.000 0.849 149 N CB 0.069 38.641 38.487 0.143 0.000 1.012 149 N HN -0.103 nan 8.380 nan 0.000 0.423 150 R N 0.619 121.088 120.500 -0.051 0.000 2.081 150 R HA 0.087 4.426 4.340 -0.002 0.000 0.235 150 R C 1.902 178.167 176.300 -0.057 0.000 1.131 150 R CA 1.692 57.770 56.100 -0.036 0.000 0.960 150 R CB -1.047 29.242 30.300 -0.018 0.000 0.856 150 R HN 0.285 nan 8.270 nan 0.000 0.436 151 A N 0.453 123.230 122.820 -0.072 0.000 1.908 151 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 151 A C 2.339 179.826 177.584 -0.162 0.000 1.181 151 A CA 1.779 53.792 52.037 -0.041 0.000 0.627 151 A CB -0.638 18.419 19.000 0.095 0.000 0.818 151 A HN 0.385 nan 8.150 nan 0.000 0.445 152 I N -0.867 119.456 120.570 -0.411 0.000 2.252 152 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 152 I C 2.804 178.812 176.117 -0.183 0.000 1.102 152 I CA 1.644 62.677 61.300 -0.446 0.000 1.385 152 I CB -0.359 37.294 38.000 -0.577 0.000 1.064 152 I HN 0.516 nan 8.210 nan 0.000 0.414 153 Q N 1.074 120.800 119.800 -0.123 0.000 2.061 153 Q HA -0.234 4.104 4.340 -0.002 0.000 0.204 153 Q C 1.931 177.912 176.000 -0.032 0.000 0.984 153 Q CA 1.743 57.511 55.803 -0.057 0.000 0.846 153 Q CB 0.028 28.750 28.738 -0.027 0.000 0.902 153 Q HN 0.488 nan 8.270 nan 0.000 0.421 154 N N 0.028 118.714 118.700 -0.024 0.000 2.223 154 N HA -0.140 4.598 4.740 -0.002 0.000 0.185 154 N C 1.573 177.093 175.510 0.018 0.000 1.016 154 N CA 1.027 54.079 53.050 0.004 0.000 0.863 154 N CB -0.333 38.163 38.487 0.016 0.000 0.983 154 N HN 0.142 nan 8.380 nan 0.000 0.429 155 V N 0.370 120.296 119.914 0.020 0.000 2.951 155 V HA 0.219 4.338 4.120 -0.002 0.000 0.255 155 V C 0.624 176.739 176.094 0.036 0.000 1.088 155 V CA 0.459 62.789 62.300 0.050 0.000 1.109 155 V CB -0.566 31.317 31.823 0.099 0.000 0.724 155 V HN 0.235 nan 8.190 nan 0.000 0.471 156 A N -0.036 122.790 122.820 0.010 0.000 2.366 156 A HA 0.385 4.703 4.320 -0.002 0.000 0.272 156 A C 0.891 178.483 177.584 0.012 0.000 1.135 156 A CA -0.258 51.785 52.037 0.010 0.000 0.804 156 A CB 0.371 19.362 19.000 -0.016 0.000 1.064 156 A HN 0.479 nan 8.150 nan 0.000 0.499 157 K N 0.674 121.086 120.400 0.020 0.000 2.367 157 K HA 0.106 4.424 4.320 -0.002 0.000 0.194 157 K C -0.322 176.289 176.600 0.018 0.000 1.027 157 K CA 0.311 56.610 56.287 0.019 0.000 1.075 157 K CB 0.311 32.825 32.500 0.023 0.000 0.845 157 K HN 0.804 nan 8.250 nan 0.000 0.529 158 D N -0.973 119.437 120.400 0.018 0.000 2.759 158 D HA 0.124 4.763 4.640 -0.002 0.000 0.321 158 D C -1.029 175.279 176.300 0.012 0.000 1.267 158 D CA -0.694 53.320 54.000 0.022 0.000 0.933 158 D CB 1.731 42.552 40.800 0.035 0.000 1.431 158 D HN -0.342 nan 8.370 nan 0.000 0.504 159 V N 0.730 120.657 119.914 0.022 0.000 2.557 159 V HA 0.454 4.573 4.120 -0.002 0.000 0.301 159 V C 0.494 176.553 176.094 -0.058 0.000 1.026 159 V CA 0.510 62.791 62.300 -0.032 0.000 1.137 159 V CB 0.048 31.874 31.823 0.004 0.000 0.917 159 V HN 0.604 nan 8.190 nan 0.000 0.484 160 A N 5.260 127.984 122.820 -0.160 0.000 2.475 160 A HA 0.791 5.109 4.320 -0.002 0.000 0.301 160 A C -0.765 176.687 177.584 -0.219 0.000 1.059 160 A CA -0.686 51.270 52.037 -0.136 0.000 0.710 160 A CB 0.924 19.903 19.000 -0.035 0.000 1.288 160 A HN 0.587 nan 8.150 nan 0.000 0.408 161 F N 0.886 120.775 119.950 -0.102 0.000 2.553 161 F HA 0.342 4.868 4.527 -0.003 0.000 0.356 161 F C 0.545 176.235 175.800 -0.183 0.000 1.142 161 F CA 0.648 58.562 58.000 -0.143 0.000 1.322 161 F CB 0.579 39.558 39.000 -0.035 0.000 1.126 161 F HN 0.344 nan 8.300 nan 0.000 0.599 162 L N 1.354 122.576 121.223 -0.001 0.000 2.303 162 L HA 0.490 4.828 4.340 -0.002 0.000 0.266 162 L C 0.713 177.514 176.870 -0.115 0.000 1.011 162 L CA -0.952 53.781 54.840 -0.178 0.000 0.818 162 L CB 1.674 43.444 42.059 -0.483 0.000 1.326 162 L HN 0.680 nan 8.230 nan 0.000 0.435 163 G N 2.207 110.931 108.800 -0.127 0.000 3.541 163 G HA2 0.486 4.445 3.960 -0.002 0.000 0.253 163 G HA3 0.486 4.445 3.960 -0.002 0.000 0.253 163 G C -0.282 174.576 174.900 -0.070 0.000 1.017 163 G CA 0.077 45.124 45.100 -0.088 0.000 1.832 163 G HN 0.306 nan 8.290 nan 0.000 0.649 164 I N 0.775 121.308 120.570 -0.061 0.000 2.619 164 I HA 0.548 4.716 4.170 -0.002 0.000 0.292 164 I C -0.188 176.015 176.117 0.143 0.000 1.100 164 I CA -0.730 60.588 61.300 0.031 0.000 1.043 164 I CB 2.872 40.844 38.000 -0.047 0.000 1.239 164 I HN 0.220 nan 8.210 nan 0.000 0.420 165 T N -0.060 114.604 114.554 0.183 0.000 2.853 165 T HA 0.396 4.744 4.350 -0.002 0.000 0.311 165 T C -1.087 173.594 174.700 -0.032 0.000 1.307 165 T CA -0.716 61.472 62.100 0.146 0.000 1.019 165 T CB 2.087 70.977 68.868 0.036 0.000 1.264 165 T HN 0.661 nan 8.240 nan 0.000 0.497 166 D N 0.416 120.664 120.400 -0.253 0.000 2.788 166 D HA 0.150 4.789 4.640 -0.002 0.000 0.289 166 D C 1.060 177.215 176.300 -0.242 0.000 1.340 166 D CA -0.346 53.349 54.000 -0.508 0.000 0.831 166 D CB 0.835 40.912 40.800 -1.204 0.000 1.103 166 D HN 0.437 nan 8.370 nan 0.000 0.476 167 Q N 1.295 121.021 119.800 -0.122 0.000 2.119 167 Q HA -0.043 4.295 4.340 -0.002 0.000 0.201 167 Q C 1.873 177.832 176.000 -0.069 0.000 0.972 167 Q CA 1.664 57.424 55.803 -0.072 0.000 0.847 167 Q CB 0.049 28.763 28.738 -0.040 0.000 0.903 167 Q HN 0.274 nan 8.270 nan 0.000 0.433 168 R N -1.043 119.415 120.500 -0.071 0.000 2.066 168 R HA 0.047 4.386 4.340 -0.002 0.000 0.232 168 R C 0.136 176.399 176.300 -0.062 0.000 1.131 168 R CA 1.468 57.535 56.100 -0.054 0.000 0.955 168 R CB 0.143 30.417 30.300 -0.043 0.000 0.851 168 R HN 0.082 nan 8.270 nan 0.000 0.432 169 T N 0.515 115.015 114.554 -0.090 0.000 3.011 169 T HA 0.109 4.457 4.350 -0.002 0.000 0.303 169 T C -1.186 173.428 174.700 -0.143 0.000 0.997 169 T CA -0.789 61.258 62.100 -0.089 0.000 1.007 169 T CB 2.331 71.160 68.868 -0.065 0.000 1.017 169 T HN -0.026 nan 8.240 nan 0.000 0.443 170 E N 2.897 123.026 120.200 -0.119 0.000 2.465 170 E HA 0.022 4.370 4.350 -0.002 0.000 0.260 170 E C 0.989 177.500 176.600 -0.148 0.000 0.980 170 E CA 0.828 57.143 56.400 -0.142 0.000 0.927 170 E CB -0.042 29.612 29.700 -0.077 0.000 0.934 170 E HN 0.744 nan 8.360 nan 0.000 0.459 171 N N 1.961 120.526 118.700 -0.224 0.000 2.828 171 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 171 N C -1.183 174.292 175.510 -0.059 0.000 1.044 171 N CA 0.562 53.564 53.050 -0.080 0.000 0.851 171 N CB -0.452 38.047 38.487 0.021 0.000 1.136 171 N HN 0.210 nan 8.380 nan 0.000 0.572 172 V N 2.613 122.385 119.914 -0.236 0.000 2.275 172 V HA 0.388 4.507 4.120 -0.002 0.000 0.272 172 V C -0.247 175.732 176.094 -0.191 0.000 1.028 172 V CA -0.336 61.914 62.300 -0.083 0.000 0.810 172 V CB 0.188 31.977 31.823 -0.057 0.000 1.043 172 V HN 0.104 nan 8.190 nan 0.000 0.453 173 F N 4.058 124.095 119.950 0.146 0.000 2.420 173 F HA 0.513 5.038 4.527 -0.003 0.000 0.352 173 F C 0.863 176.743 175.800 0.132 0.000 1.108 173 F CA -0.297 57.810 58.000 0.179 0.000 1.162 173 F CB 0.913 40.109 39.000 0.328 0.000 1.118 173 F HN 0.580 nan 8.300 nan 0.000 0.510 174 E N 0.757 121.075 120.200 0.196 0.000 2.416 174 E HA 0.461 4.809 4.350 -0.002 0.000 0.273 174 E C -1.602 175.060 176.600 0.103 0.000 0.935 174 E CA -1.261 55.217 56.400 0.131 0.000 0.784 174 E CB 1.643 31.382 29.700 0.065 0.000 1.301 174 E HN 0.450 nan 8.360 nan 0.000 0.454 175 D N 0.489 120.932 120.400 0.071 0.000 2.414 175 D HA 0.021 4.659 4.640 -0.002 0.000 0.251 175 D C 1.016 177.325 176.300 0.014 0.000 1.252 175 D CA -0.552 53.469 54.000 0.036 0.000 0.999 175 D CB 0.533 41.349 40.800 0.028 0.000 1.093 175 D HN 0.512 nan 8.370 nan 0.000 0.515 176 L N -0.917 120.301 121.223 -0.008 0.000 2.633 176 L HA -0.020 4.318 4.340 -0.002 0.000 0.235 176 L C 1.515 178.377 176.870 -0.014 0.000 1.163 176 L CA 1.220 56.048 54.840 -0.019 0.000 0.859 176 L CB -0.994 41.042 42.059 -0.038 0.000 0.973 176 L HN 0.648 nan 8.230 nan 0.000 0.451 177 T N -4.882 109.669 114.554 -0.005 0.000 3.129 177 T HA 0.368 4.717 4.350 -0.002 0.000 0.267 177 T C 1.289 175.991 174.700 0.004 0.000 1.018 177 T CA 0.294 62.392 62.100 -0.003 0.000 0.903 177 T CB 0.895 69.761 68.868 -0.002 0.000 1.067 177 T HN 0.363 nan 8.240 nan 0.000 0.549 178 G N 1.875 110.679 108.800 0.008 0.000 2.176 178 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.253 178 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.253 178 G C -0.121 174.793 174.900 0.023 0.000 0.979 178 G CA -0.332 44.775 45.100 0.012 0.000 0.641 178 G HN 0.601 nan 8.290 nan 0.000 0.530 179 N N 0.651 119.369 118.700 0.030 0.000 2.444 179 N HA 0.287 5.026 4.740 -0.002 0.000 0.271 179 N C 0.508 176.055 175.510 0.063 0.000 1.069 179 N CA -0.378 52.696 53.050 0.041 0.000 0.965 179 N CB 1.135 39.645 38.487 0.038 0.000 1.092 179 N HN 0.468 nan 8.380 nan 0.000 0.476 180 R N 1.422 121.964 120.500 0.069 0.000 2.570 180 R HA 0.069 4.408 4.340 -0.002 0.000 0.277 180 R C 0.112 176.484 176.300 0.120 0.000 1.039 180 R CA -0.384 55.776 56.100 0.099 0.000 1.065 180 R CB 0.435 30.789 30.300 0.089 0.000 0.964 180 R HN 0.392 nan 8.270 nan 0.000 0.428 181 V N 2.503 122.518 119.914 0.168 0.000 2.607 181 V HA 0.318 4.437 4.120 -0.002 0.000 0.289 181 V C 0.693 176.888 176.094 0.168 0.000 1.053 181 V CA -0.362 62.046 62.300 0.180 0.000 0.996 181 V CB 1.728 33.692 31.823 0.235 0.000 0.995 181 V HN 0.899 nan 8.190 nan 0.000 0.476 182 R N 2.095 122.688 120.500 0.155 0.000 2.056 182 R HA 0.216 4.554 4.340 -0.002 0.000 0.215 182 R C 0.265 176.636 176.300 0.118 0.000 1.205 182 R CA 0.208 56.384 56.100 0.126 0.000 1.020 182 R CB -0.070 30.297 30.300 0.111 0.000 0.911 182 R HN 0.787 nan 8.270 nan 0.000 0.451 183 Y N 3.105 123.422 120.300 0.028 0.000 2.442 183 Y HA 0.052 4.601 4.550 -0.002 0.000 0.330 183 Y C -0.231 175.597 175.900 -0.121 0.000 1.129 183 Y CA 0.094 58.171 58.100 -0.039 0.000 1.365 183 Y CB 0.668 39.119 38.460 -0.015 0.000 1.233 183 Y HN 0.097 nan 8.280 nan 0.000 0.529 184 T N 2.201 116.072 114.554 -1.140 0.000 2.896 184 T HA 0.361 4.710 4.350 -0.002 0.000 0.297 184 T C -0.863 172.600 174.700 -2.061 0.000 1.108 184 T CA -1.103 60.024 62.100 -1.622 0.000 1.004 184 T CB 1.711 70.028 68.868 -0.917 0.000 1.159 184 T HN 0.600 nan 8.240 nan 0.000 0.499 185 N N 0.066 117.188 118.700 -2.631 0.000 2.622 185 N HA 0.248 4.987 4.740 -0.002 0.000 0.293 185 N C -1.524 173.251 175.510 -1.225 0.000 1.788 185 N CA -0.703 51.358 53.050 -1.649 0.000 0.860 185 N CB 0.166 37.863 38.487 -1.316 0.000 1.388 185 N HN 0.728 nan 8.380 nan 0.000 0.496 186 W N 0.963 121.816 121.300 -0.745 0.000 2.257 186 W HA 0.108 4.767 4.660 -0.002 0.000 0.337 186 W C 1.212 177.595 176.519 -0.226 0.000 1.321 186 W CA -0.424 56.712 57.345 -0.349 0.000 1.267 186 W CB 0.248 29.548 29.460 -0.267 0.000 1.187 186 W HN 0.231 nan 8.180 nan 0.000 0.565 187 N N 2.706 121.508 118.700 0.170 0.000 2.508 187 N HA -0.047 4.692 4.740 -0.002 0.000 0.264 187 N C -0.012 175.536 175.510 0.063 0.000 1.216 187 N CA 0.002 53.098 53.050 0.078 0.000 0.943 187 N CB 0.554 39.096 38.487 0.091 0.000 1.113 187 N HN 0.274 nan 8.380 nan 0.000 0.447 188 E N 1.411 121.623 120.200 0.020 0.000 2.558 188 E HA 0.092 4.441 4.350 -0.002 0.000 0.255 188 E C 0.931 177.530 176.600 -0.001 0.000 0.968 188 E CA 1.251 57.652 56.400 0.002 0.000 0.939 188 E CB 0.013 29.709 29.700 -0.007 0.000 0.921 188 E HN 0.860 nan 8.360 nan 0.000 0.477 189 G N 3.073 111.858 108.800 -0.024 0.000 2.194 189 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.236 189 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.236 189 G C 0.099 174.960 174.900 -0.066 0.000 0.987 189 G CA -0.002 45.075 45.100 -0.037 0.000 0.635 189 G HN 0.453 nan 8.290 nan 0.000 0.520 190 E N 0.897 121.051 120.200 -0.076 0.000 2.263 190 E HA 0.541 4.890 4.350 -0.002 0.000 0.264 190 E C -2.681 173.606 176.600 -0.522 0.000 0.923 190 E CA -1.862 54.432 56.400 -0.176 0.000 0.802 190 E CB 2.342 32.064 29.700 0.037 0.000 1.228 190 E HN 0.221 nan 8.360 nan 0.000 0.417 191 P HA 0.165 nan 4.420 nan 0.000 0.285 191 P C -0.148 176.963 177.300 -0.315 0.000 1.259 191 P CA -0.302 62.358 63.100 -0.734 0.000 0.794 191 P CB 0.689 31.682 31.700 -1.179 0.000 0.940 192 N N 1.608 120.220 118.700 -0.147 0.000 2.184 192 N HA -0.048 4.690 4.740 -0.002 0.000 0.206 192 N C 0.438 175.933 175.510 -0.025 0.000 1.151 192 N CA -0.396 52.609 53.050 -0.076 0.000 0.878 192 N CB -1.009 37.448 38.487 -0.050 0.000 1.014 192 N HN 0.258 nan 8.380 nan 0.000 0.512 193 N N 0.313 119.016 118.700 0.004 0.000 2.707 193 N HA -0.191 4.548 4.740 -0.002 0.000 0.253 193 N C -0.369 175.157 175.510 0.027 0.000 0.998 193 N CA 0.739 53.810 53.050 0.034 0.000 0.751 193 N CB -1.437 37.065 38.487 0.025 0.000 0.920 193 N HN 0.406 nan 8.380 nan 0.000 0.539 194 V N -2.586 117.345 119.914 0.029 0.000 3.287 194 V HA 0.622 4.741 4.120 -0.002 0.000 0.306 194 V C 1.909 178.022 176.094 0.032 0.000 1.103 194 V CA 0.012 62.328 62.300 0.026 0.000 1.159 194 V CB 0.728 32.567 31.823 0.028 0.000 1.036 194 V HN 0.767 nan 8.190 nan 0.000 0.487 195 G N 3.114 111.929 108.800 0.025 0.000 2.596 195 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.295 195 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.295 195 G C 0.949 175.863 174.900 0.024 0.000 1.240 195 G CA 1.378 46.493 45.100 0.025 0.000 0.985 195 G HN 2.432 nan 8.290 nan 0.000 0.555 196 S N 0.604 116.320 115.700 0.027 0.000 2.607 196 S HA 0.468 4.936 4.470 -0.002 0.000 0.224 196 S C 1.301 175.918 174.600 0.028 0.000 0.969 196 S CA 1.074 59.288 58.200 0.024 0.000 0.927 196 S CB -0.233 62.981 63.200 0.024 0.000 0.772 196 S HN 2.704 nan 8.310 nan 0.000 0.533 197 G N 0.185 109.007 108.800 0.037 0.000 2.535 197 G HA2 0.186 4.145 3.960 -0.002 0.000 0.662 197 G HA3 0.186 4.145 3.960 -0.002 0.000 0.662 197 G C -1.567 173.374 174.900 0.068 0.000 1.417 197 G CA -1.086 44.039 45.100 0.043 0.000 0.866 197 G HN 0.237 nan 8.290 nan 0.000 0.647 198 E N 1.094 121.344 120.200 0.083 0.000 2.279 198 E HA 0.349 4.697 4.350 -0.002 0.000 0.252 198 E C -0.310 176.381 176.600 0.151 0.000 0.894 198 E CA -0.922 55.554 56.400 0.127 0.000 0.785 198 E CB 1.223 31.002 29.700 0.131 0.000 1.237 198 E HN 0.359 nan 8.360 nan 0.000 0.418 199 N N 1.001 119.789 118.700 0.147 0.000 2.177 199 N HA 0.130 4.869 4.740 -0.002 0.000 0.218 199 N C -0.450 175.175 175.510 0.193 0.000 1.182 199 N CA 0.039 53.167 53.050 0.129 0.000 0.882 199 N CB 0.585 39.095 38.487 0.039 0.000 1.052 199 N HN 0.265 nan 8.380 nan 0.000 0.519 200 c N 0.128 118.877 118.600 0.249 0.000 2.668 200 c HA 0.724 5.292 4.570 -0.002 0.000 0.355 200 c C 0.141 174.420 174.090 0.315 0.000 1.277 200 c CA -0.551 55.941 56.329 0.272 0.000 1.787 200 c CB 2.175 44.863 42.510 0.297 0.000 2.233 200 c HN -0.045 nan 8.230 nan 0.000 0.495 201 V N 1.755 121.818 119.914 0.249 0.000 2.709 201 V HA 0.701 4.819 4.120 -0.002 0.000 0.308 201 V C -0.432 175.613 176.094 -0.082 0.000 1.062 201 V CA -0.396 61.956 62.300 0.086 0.000 0.901 201 V CB 1.644 33.431 31.823 -0.060 0.000 1.003 201 V HN 0.810 nan 8.190 nan 0.000 0.425 202 V N 2.502 122.262 119.914 -0.257 0.000 2.960 202 V HA 0.797 4.916 4.120 -0.002 0.000 0.315 202 V C -0.858 175.028 176.094 -0.347 0.000 1.087 202 V CA -1.075 60.964 62.300 -0.435 0.000 0.982 202 V CB 2.016 33.331 31.823 -0.847 0.000 1.039 202 V HN 0.762 nan 8.190 nan 0.000 0.437 203 L N 3.336 124.370 121.223 -0.316 0.000 2.265 203 L HA 0.592 4.931 4.340 -0.002 0.000 0.289 203 L C -0.234 176.570 176.870 -0.109 0.000 1.033 203 L CA -0.186 54.548 54.840 -0.177 0.000 0.814 203 L CB 0.774 42.726 42.059 -0.178 0.000 1.203 203 L HN 0.749 nan 8.230 nan 0.000 0.423 204 L N 3.006 124.209 121.223 -0.033 0.000 2.476 204 L HA 0.195 4.534 4.340 -0.002 0.000 0.255 204 L C 1.619 178.484 176.870 -0.009 0.000 1.218 204 L CA 0.091 54.916 54.840 -0.024 0.000 0.819 204 L CB 0.513 42.577 42.059 0.008 0.000 1.119 204 L HN 0.773 nan 8.230 nan 0.000 0.485 205 T N -2.986 111.566 114.554 -0.003 0.000 3.155 205 T HA -0.073 4.275 4.350 -0.002 0.000 0.264 205 T C 0.923 175.626 174.700 0.006 0.000 1.160 205 T CA 0.833 62.934 62.100 0.001 0.000 1.075 205 T CB -0.625 68.247 68.868 0.006 0.000 0.921 205 T HN 0.728 nan 8.240 nan 0.000 0.533 206 N N 0.416 119.122 118.700 0.011 0.000 2.203 206 N HA 0.317 5.056 4.740 -0.002 0.000 0.207 206 N C 1.425 176.945 175.510 0.015 0.000 1.130 206 N CA 0.207 53.263 53.050 0.010 0.000 0.861 206 N CB -0.024 38.468 38.487 0.008 0.000 1.005 206 N HN 0.471 nan 8.380 nan 0.000 0.507 207 G N -0.287 108.530 108.800 0.029 0.000 2.225 207 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.254 207 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.254 207 G C -0.080 174.881 174.900 0.101 0.000 0.988 207 G CA 0.296 45.429 45.100 0.056 0.000 0.625 207 G HN 0.365 nan 8.290 nan 0.000 0.527 208 K N -0.295 120.144 120.400 0.065 0.000 2.107 208 K HA 0.540 4.858 4.320 -0.002 0.000 0.251 208 K C 0.075 176.814 176.600 0.232 0.000 1.012 208 K CA -0.564 55.746 56.287 0.039 0.000 0.920 208 K CB 0.541 33.044 32.500 0.004 0.000 1.033 208 K HN 0.227 nan 8.250 nan 0.000 0.478 209 W N 0.316 121.526 121.300 -0.149 0.000 2.578 209 W HA 0.385 5.045 4.660 -0.001 0.000 0.346 209 W C 0.281 176.840 176.519 0.067 0.000 1.075 209 W CA -0.815 56.424 57.345 -0.176 0.000 1.233 209 W CB 0.092 29.210 29.460 -0.570 0.000 1.358 209 W HN 0.524 nan 8.180 nan 0.000 0.574 210 N N 1.312 120.188 118.700 0.292 0.000 2.264 210 N HA 0.201 4.940 4.740 -0.002 0.000 0.288 210 N C -1.595 174.080 175.510 0.275 0.000 1.094 210 N CA -0.504 52.712 53.050 0.276 0.000 0.817 210 N CB 1.429 39.972 38.487 0.094 0.000 1.604 210 N HN 0.334 nan 8.380 nan 0.000 0.473 211 D N 1.286 121.865 120.400 0.299 0.000 2.256 211 D HA 0.440 5.078 4.640 -0.002 0.000 0.250 211 D C 0.167 176.565 176.300 0.164 0.000 1.093 211 D CA -0.390 53.773 54.000 0.272 0.000 0.882 211 D CB 1.245 42.202 40.800 0.260 0.000 1.185 211 D HN 0.308 nan 8.370 nan 0.000 0.437 212 V N -2.546 117.472 119.914 0.173 0.000 3.160 212 V HA 0.680 4.798 4.120 -0.002 0.000 0.310 212 V C -3.048 173.192 176.094 0.244 0.000 1.181 212 V CA -2.732 59.677 62.300 0.181 0.000 1.047 212 V CB 1.679 33.582 31.823 0.134 0.000 1.068 212 V HN 0.283 nan 8.190 nan 0.000 0.441 213 P HA 0.317 nan 4.420 nan 0.000 0.271 213 P C 0.509 177.992 177.300 0.304 0.000 1.220 213 P CA -0.040 63.191 63.100 0.219 0.000 0.768 213 P CB 0.727 32.529 31.700 0.169 0.000 0.848 214 c N 1.395 120.132 118.600 0.229 0.000 2.422 214 c HA -0.097 4.472 4.570 -0.002 0.000 0.286 214 c C 2.307 176.515 174.090 0.197 0.000 1.412 214 c CA 1.637 58.087 56.329 0.202 0.000 1.786 214 c CB -1.723 40.825 42.510 0.063 0.000 1.835 214 c HN 0.625 nan 8.230 nan 0.000 0.533 215 S N -0.528 115.275 115.700 0.171 0.000 2.558 215 S HA 0.024 4.492 4.470 -0.002 0.000 0.217 215 S C 0.010 174.697 174.600 0.145 0.000 0.975 215 S CA 0.282 58.557 58.200 0.126 0.000 0.912 215 S CB -0.208 63.039 63.200 0.078 0.000 0.776 215 S HN 0.515 nan 8.310 nan 0.000 0.526 216 D N 2.164 122.695 120.400 0.217 0.000 2.354 216 D HA 0.463 5.102 4.640 -0.002 0.000 0.247 216 D C -0.491 175.847 176.300 0.064 0.000 1.138 216 D CA 0.028 54.076 54.000 0.080 0.000 0.958 216 D CB 1.282 42.115 40.800 0.054 0.000 1.144 216 D HN 0.107 nan 8.370 nan 0.000 0.458 217 S N 0.333 115.855 115.700 -0.296 0.000 2.437 217 S HA 0.622 5.091 4.470 -0.002 0.000 0.305 217 S C -0.751 173.428 174.600 -0.702 0.000 1.109 217 S CA -0.538 57.512 58.200 -0.250 0.000 1.099 217 S CB 0.316 63.432 63.200 -0.139 0.000 1.004 217 S HN 0.235 nan 8.310 nan 0.000 0.475 218 F N 0.626 120.517 119.950 -0.098 0.000 2.692 218 F HA 0.522 5.047 4.527 -0.003 0.000 0.320 218 F C 0.067 175.832 175.800 -0.057 0.000 1.123 218 F CA -1.236 56.629 58.000 -0.225 0.000 0.961 218 F CB 0.785 39.407 39.000 -0.629 0.000 1.383 218 F HN 0.258 nan 8.300 nan 0.000 0.483 219 L N 1.167 122.487 121.223 0.161 0.000 2.475 219 L HA 0.508 4.847 4.340 -0.002 0.000 0.250 219 L C -0.394 176.587 176.870 0.184 0.000 1.224 219 L CA -0.576 54.345 54.840 0.134 0.000 0.821 219 L CB 0.812 42.922 42.059 0.084 0.000 1.141 219 L HN 0.386 nan 8.230 nan 0.000 0.494 220 V N 0.893 120.908 119.914 0.169 0.000 2.841 220 V HA 0.520 4.639 4.120 -0.002 0.000 0.310 220 V C -0.859 175.306 176.094 0.118 0.000 1.090 220 V CA -0.503 61.907 62.300 0.183 0.000 0.930 220 V CB 2.409 34.347 31.823 0.193 0.000 1.014 220 V HN 0.343 nan 8.190 nan 0.000 0.425 221 V N 5.589 125.556 119.914 0.089 0.000 2.448 221 V HA 0.479 4.598 4.120 -0.002 0.000 0.295 221 V C -0.037 176.111 176.094 0.092 0.000 1.025 221 V CA -0.469 61.885 62.300 0.089 0.000 0.859 221 V CB 1.433 33.269 31.823 0.022 0.000 0.988 221 V HN 1.036 nan 8.190 nan 0.000 0.431 222 c N 3.894 122.574 118.600 0.133 0.000 2.364 222 c HA 0.626 5.195 4.570 -0.002 0.000 0.356 222 c C 0.270 174.334 174.090 -0.044 0.000 1.201 222 c CA -0.569 55.752 56.329 -0.013 0.000 2.227 222 c CB 0.963 43.489 42.510 0.026 0.000 2.387 222 c HN 0.956 nan 8.230 nan 0.000 0.546 223 E N 0.902 120.877 120.200 -0.374 0.000 2.222 223 E HA 0.684 5.033 4.350 -0.002 0.000 0.267 223 E C -1.775 174.365 176.600 -0.766 0.000 0.884 223 E CA -0.291 55.925 56.400 -0.307 0.000 0.764 223 E CB 0.946 30.617 29.700 -0.048 0.000 1.169 223 E HN 0.560 nan 8.360 nan 0.000 0.413 224 F N 1.311 121.225 119.950 -0.060 0.000 2.588 224 F HA 0.381 4.908 4.527 -0.001 0.000 0.314 224 F C 0.366 176.140 175.800 -0.043 0.000 1.069 224 F CA -0.672 57.332 58.000 0.007 0.000 0.931 224 F CB 2.153 41.211 39.000 0.097 0.000 1.260 224 F HN 0.485 nan 8.300 nan 0.000 0.465 225 S N 0.000 115.795 115.700 0.159 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 225 S CA 0.000 58.215 58.200 0.026 0.000 1.107 225 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517