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 1r3h_1_F DATA FIRST_RESID 6001 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 6001 I HA 0.000 nan 4.170 nan 0.000 0.288 6001 I C 0.000 176.165 176.117 0.080 0.000 1.063 6001 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 6001 I CB 0.000 38.007 38.000 0.012 0.000 1.214 6002 Q N 2.820 122.680 119.800 0.100 0.000 2.295 6002 Q HA 0.480 4.820 4.340 0.000 0.000 0.259 6002 Q C -0.934 175.177 176.000 0.185 0.000 0.966 6002 Q CA -0.377 55.536 55.803 0.184 0.000 0.763 6002 Q CB 2.745 31.574 28.738 0.151 0.000 1.283 6002 Q HN 0.202 nan 8.270 nan 0.000 0.445 6003 R N 0.765 121.414 120.500 0.247 0.000 2.589 6003 R HA 0.518 4.858 4.340 0.000 0.000 0.293 6003 R C -0.418 176.019 176.300 0.228 0.000 0.963 6003 R CA -0.499 55.719 56.100 0.197 0.000 0.905 6003 R CB 2.083 32.474 30.300 0.152 0.000 1.144 6003 R HN 0.271 nan 8.270 nan 0.000 0.459 6004 T N 4.468 119.117 114.554 0.160 0.000 2.837 6004 T HA 0.341 4.691 4.350 0.000 0.000 0.285 6004 T C -2.176 172.566 174.700 0.070 0.000 0.984 6004 T CA -1.642 60.525 62.100 0.111 0.000 1.049 6004 T CB 1.178 70.111 68.868 0.109 0.000 0.947 6004 T HN 0.371 nan 8.240 nan 0.000 0.472 6005 P HA 0.290 nan 4.420 nan 0.000 0.274 6005 P C -1.140 176.165 177.300 0.010 0.000 1.246 6005 P CA -0.553 62.549 63.100 0.004 0.000 0.795 6005 P CB 0.731 32.263 31.700 -0.280 0.000 1.006 6006 K N 1.713 122.132 120.400 0.032 0.000 2.389 6006 K HA 0.423 4.743 4.320 0.000 0.000 0.261 6006 K C -0.551 176.055 176.600 0.010 0.000 1.014 6006 K CA -0.657 55.645 56.287 0.025 0.000 0.920 6006 K CB 0.651 33.174 32.500 0.038 0.000 1.149 6006 K HN 0.286 nan 8.250 nan 0.000 0.444 6007 I N 3.316 123.895 120.570 0.016 0.000 2.321 6007 I HA 0.236 4.406 4.170 0.000 0.000 0.291 6007 I C -0.326 175.845 176.117 0.090 0.000 0.998 6007 I CA -0.984 60.330 61.300 0.022 0.000 1.227 6007 I CB 0.986 38.975 38.000 -0.018 0.000 1.368 6007 I HN 0.526 nan 8.210 nan 0.000 0.466 6008 Q N 5.030 124.923 119.800 0.156 0.000 2.323 6008 Q HA 0.690 5.030 4.340 0.000 0.000 0.271 6008 Q C -1.124 175.015 176.000 0.232 0.000 1.048 6008 Q CA -0.707 55.249 55.803 0.256 0.000 0.792 6008 Q CB 3.113 32.086 28.738 0.391 0.000 1.280 6008 Q HN 0.414 nan 8.270 nan 0.000 0.441 6009 V N 3.125 123.174 119.914 0.225 0.000 2.357 6009 V HA 0.604 4.724 4.120 0.000 0.000 0.284 6009 V C -0.933 175.330 176.094 0.281 0.000 1.018 6009 V CA -0.738 61.628 62.300 0.109 0.000 0.841 6009 V CB -0.616 31.291 31.823 0.139 0.000 0.991 6009 V HN 0.747 nan 8.190 nan 0.000 0.437 6010 Y N 1.848 122.200 120.300 0.087 0.000 2.669 6010 Y HA 0.870 5.421 4.550 0.000 0.000 0.335 6010 Y C 0.013 175.872 175.900 -0.068 0.000 1.116 6010 Y CA -1.302 56.877 58.100 0.131 0.000 1.081 6010 Y CB 1.640 40.179 38.460 0.132 0.000 1.297 6010 Y HN 0.489 nan 8.280 nan 0.000 0.484 6011 S N 0.163 116.015 115.700 0.253 0.000 2.454 6011 S HA 0.364 4.834 4.470 0.000 0.000 0.306 6011 S C 0.547 175.259 174.600 0.186 0.000 1.100 6011 S CA -0.842 57.430 58.200 0.120 0.000 1.087 6011 S CB 1.877 65.250 63.200 0.288 0.000 1.019 6011 S HN 0.933 nan 8.310 nan 0.000 0.480 6012 R N 1.828 122.355 120.500 0.045 0.000 2.185 6012 R HA -0.082 4.258 4.340 0.000 0.000 0.247 6012 R C 0.091 176.306 176.300 -0.142 0.000 1.159 6012 R CA 1.820 57.846 56.100 -0.124 0.000 0.988 6012 R CB -0.228 29.873 30.300 -0.332 0.000 0.871 6012 R HN 0.901 nan 8.270 nan 0.000 0.458 6013 H N -2.613 116.565 119.070 0.179 0.000 2.960 6013 H HA 0.361 4.917 4.556 0.000 0.000 0.338 6013 H C -2.525 172.906 175.328 0.172 0.000 1.261 6013 H CA -2.924 53.212 56.048 0.147 0.000 1.136 6013 H CB 1.719 31.561 29.762 0.133 0.000 1.875 6013 H HN -0.104 nan 8.280 nan 0.000 0.550 6014 P HA 0.050 nan 4.420 nan 0.000 0.267 6014 P C -1.081 176.364 177.300 0.240 0.000 1.200 6014 P CA -0.012 63.220 63.100 0.220 0.000 0.772 6014 P CB 0.422 32.207 31.700 0.141 0.000 0.855 6015 A N 2.596 125.577 122.820 0.269 0.000 2.302 6015 A HA 0.367 4.687 4.320 0.000 0.000 0.295 6015 A C -0.001 177.679 177.584 0.160 0.000 1.235 6015 A CA -0.031 52.175 52.037 0.282 0.000 0.876 6015 A CB -0.321 18.997 19.000 0.530 0.000 1.133 6015 A HN 0.532 nan 8.150 nan 0.000 0.533 6016 E N 2.040 122.297 120.200 0.095 0.000 2.256 6016 E HA 0.215 4.565 4.350 0.000 0.000 0.268 6016 E C -0.679 175.929 176.600 0.013 0.000 0.877 6016 E CA -0.568 55.864 56.400 0.053 0.000 0.757 6016 E CB 1.304 31.032 29.700 0.046 0.000 1.183 6016 E HN 0.863 nan 8.360 nan 0.000 0.418 6017 N N 1.544 120.253 118.700 0.014 0.000 2.412 6017 N HA 0.054 4.794 4.740 0.000 0.000 0.254 6017 N C 0.861 176.363 175.510 -0.014 0.000 1.232 6017 N CA 0.915 53.963 53.050 -0.002 0.000 0.880 6017 N CB 0.534 39.026 38.487 0.010 0.000 1.076 6017 N HN 0.822 nan 8.380 nan 0.000 0.458 6018 G N 1.538 110.321 108.800 -0.028 0.000 2.245 6018 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 6018 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 6018 G C -0.165 174.718 174.900 -0.029 0.000 0.985 6018 G CA 0.280 45.365 45.100 -0.024 0.000 0.625 6018 G HN 0.566 nan 8.290 nan 0.000 0.536 6019 K N 1.515 121.896 120.400 -0.032 0.000 2.264 6019 K HA 0.546 4.866 4.320 0.000 0.000 0.277 6019 K C 0.745 177.318 176.600 -0.045 0.000 1.067 6019 K CA 0.278 56.553 56.287 -0.020 0.000 0.900 6019 K CB 1.687 34.191 32.500 0.006 0.000 1.124 6019 K HN 0.299 nan 8.250 nan 0.000 0.469 6020 S N 2.965 118.641 115.700 -0.040 0.000 2.537 6020 S HA -0.081 4.389 4.470 0.000 0.000 0.280 6020 S C 0.233 174.819 174.600 -0.024 0.000 1.335 6020 S CA 0.369 58.529 58.200 -0.067 0.000 1.025 6020 S CB 0.315 63.484 63.200 -0.051 0.000 0.836 6020 S HN 0.799 nan 8.310 nan 0.000 0.523 6021 N N 0.443 119.102 118.700 -0.068 0.000 3.687 6021 N HA 0.494 5.234 4.740 0.000 0.000 0.348 6021 N C -2.072 173.414 175.510 -0.041 0.000 1.430 6021 N CA -0.372 52.736 53.050 0.096 0.000 0.697 6021 N CB 0.285 38.859 38.487 0.145 0.000 3.045 6021 N HN 0.627 nan 8.380 nan 0.000 0.516 6022 F N 0.685 120.775 119.950 0.234 0.000 2.651 6022 F HA 0.403 4.930 4.527 0.000 0.000 0.327 6022 F C -1.027 174.531 175.800 -0.402 0.000 1.133 6022 F CA -0.593 57.377 58.000 -0.050 0.000 1.076 6022 F CB 1.317 40.253 39.000 -0.107 0.000 1.315 6022 F HN 0.219 nan 8.300 nan 0.000 0.499 6023 L N 4.241 125.049 121.223 -0.692 0.000 2.282 6023 L HA 0.570 4.910 4.340 0.000 0.000 0.288 6023 L C -0.926 175.666 176.870 -0.464 0.000 1.033 6023 L CA -0.149 54.119 54.840 -0.952 0.000 0.807 6023 L CB 1.042 42.155 42.059 -1.576 0.000 1.209 6023 L HN 0.561 nan 8.230 nan 0.000 0.423 6024 N N 3.058 121.465 118.700 -0.488 0.000 2.370 6024 N HA 0.565 5.305 4.740 0.000 0.000 0.303 6024 N C -1.530 173.687 175.510 -0.487 0.000 1.103 6024 N CA -0.577 52.221 53.050 -0.419 0.000 0.848 6024 N CB 1.862 40.021 38.487 -0.547 0.000 1.235 6024 N HN 0.480 nan 8.380 nan 0.000 0.496 6025 c N 2.725 121.209 118.600 -0.193 0.000 2.356 6025 c HA 0.399 4.969 4.570 0.000 0.000 0.324 6025 c C -1.332 172.835 174.090 0.128 0.000 1.167 6025 c CA -0.658 55.617 56.329 -0.090 0.000 1.420 6025 c CB -1.195 41.267 42.510 -0.079 0.000 2.036 6025 c HN 0.778 nan 8.230 nan 0.000 0.435 6026 Y N 6.145 126.464 120.300 0.032 0.000 2.595 6026 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 6026 Y C -0.141 175.881 175.900 0.203 0.000 0.996 6026 Y CA -0.335 57.885 58.100 0.200 0.000 1.260 6026 Y CB 0.611 39.279 38.460 0.347 0.000 1.108 6026 Y HN 0.521 nan 8.280 nan 0.000 0.509 6027 V N 5.562 125.465 119.914 -0.019 0.000 2.686 6027 V HA 0.673 4.793 4.120 0.000 0.000 0.295 6027 V C -0.263 175.806 176.094 -0.042 0.000 1.057 6027 V CA 0.197 62.452 62.300 -0.075 0.000 1.012 6027 V CB 1.383 33.112 31.823 -0.156 0.000 1.006 6027 V HN 0.865 nan 8.190 nan 0.000 0.477 6028 S N 1.750 117.508 115.700 0.096 0.000 2.611 6028 S HA 0.623 5.093 4.470 0.000 0.000 0.270 6028 S C 0.186 174.906 174.600 0.200 0.000 1.131 6028 S CA 0.151 58.436 58.200 0.142 0.000 0.826 6028 S CB 1.245 64.290 63.200 -0.259 0.000 1.095 6028 S HN 2.262 nan 8.310 nan 0.000 0.461 6029 G N 0.461 109.349 108.800 0.146 0.000 2.143 6029 G HA2 -0.155 3.805 3.960 0.000 0.000 0.248 6029 G HA3 -0.155 3.805 3.960 0.000 0.000 0.248 6029 G C -0.195 174.803 174.900 0.163 0.000 0.991 6029 G CA 0.618 45.785 45.100 0.112 0.000 0.689 6029 G HN 1.908 nan 8.290 nan 0.000 0.522 6030 F N -1.151 118.835 119.950 0.061 0.000 2.509 6030 F HA 0.927 5.454 4.527 0.000 0.000 0.334 6030 F C -0.079 175.858 175.800 0.228 0.000 1.060 6030 F CA -1.369 56.648 58.000 0.029 0.000 0.997 6030 F CB 1.509 40.388 39.000 -0.202 0.000 1.271 6030 F HN 0.315 nan 8.300 nan 0.000 0.488 6031 H N 0.235 119.457 119.070 0.254 0.000 3.069 6031 H HA 0.276 4.832 4.556 0.000 0.000 0.294 6031 H C -3.129 172.459 175.328 0.434 0.000 1.144 6031 H CA -1.186 55.035 56.048 0.288 0.000 1.579 6031 H CB 1.972 31.804 29.762 0.116 0.000 2.174 6031 H HN 0.568 nan 8.280 nan 0.000 0.456 6032 P HA 0.030 nan 4.420 nan 0.000 0.272 6032 P C 0.599 178.092 177.300 0.322 0.000 1.240 6032 P CA 0.104 63.259 63.100 0.093 0.000 0.791 6032 P CB 1.155 32.901 31.700 0.078 0.000 0.978 6033 S N -0.971 114.741 115.700 0.020 0.000 2.419 6033 S HA -0.191 4.279 4.470 0.000 0.000 0.235 6033 S C 0.844 175.561 174.600 0.195 0.000 1.019 6033 S CA 0.908 59.099 58.200 -0.015 0.000 0.982 6033 S CB -1.211 61.697 63.200 -0.487 0.000 0.789 6033 S HN 0.535 nan 8.310 nan 0.000 0.490 6034 D N 1.412 121.897 120.400 0.143 0.000 2.426 6034 D HA 0.257 4.897 4.640 0.000 0.000 0.271 6034 D C -0.431 175.971 176.300 0.170 0.000 1.376 6034 D CA 0.240 54.303 54.000 0.104 0.000 1.149 6034 D CB -0.575 40.243 40.800 0.029 0.000 1.118 6034 D HN 0.517 nan 8.370 nan 0.000 0.529 6035 I N 1.759 122.415 120.570 0.143 0.000 3.002 6035 I HA 0.468 4.638 4.170 0.000 0.000 0.310 6035 I C -1.091 175.024 176.117 -0.003 0.000 1.087 6035 I CA -1.064 60.269 61.300 0.054 0.000 1.017 6035 I CB 2.014 39.895 38.000 -0.198 0.000 1.226 6035 I HN 0.147 nan 8.210 nan 0.000 0.443 6036 E N 4.506 124.658 120.200 -0.080 0.000 2.283 6036 E HA 0.539 4.889 4.350 0.000 0.000 0.258 6036 E C -2.111 174.363 176.600 -0.210 0.000 0.893 6036 E CA -0.519 55.822 56.400 -0.098 0.000 0.798 6036 E CB 1.870 31.535 29.700 -0.059 0.000 1.242 6036 E HN 0.373 nan 8.360 nan 0.000 0.414 6037 V N 4.297 124.011 119.914 -0.334 0.000 2.525 6037 V HA 0.433 4.553 4.120 0.000 0.000 0.299 6037 V C -0.771 175.108 176.094 -0.358 0.000 1.034 6037 V CA -0.867 61.138 62.300 -0.493 0.000 0.863 6037 V CB 1.915 33.131 31.823 -1.012 0.000 0.999 6037 V HN 0.716 nan 8.190 nan 0.000 0.423 6038 D N 3.514 123.785 120.400 -0.214 0.000 2.646 6038 D HA 0.562 5.202 4.640 0.000 0.000 0.245 6038 D C -0.660 175.584 176.300 -0.094 0.000 1.099 6038 D CA -0.312 53.615 54.000 -0.120 0.000 0.849 6038 D CB 2.711 43.465 40.800 -0.077 0.000 1.448 6038 D HN 0.324 nan 8.370 nan 0.000 0.489 6039 L N 2.133 123.316 121.223 -0.067 0.000 2.350 6039 L HA 0.446 4.786 4.340 0.000 0.000 0.275 6039 L C -0.165 176.705 176.870 0.000 0.000 1.099 6039 L CA -0.586 54.224 54.840 -0.050 0.000 0.808 6039 L CB 0.937 42.945 42.059 -0.085 0.000 1.149 6039 L HN 0.156 nan 8.230 nan 0.000 0.442 6040 L N 3.845 125.098 121.223 0.050 0.000 2.356 6040 L HA 0.434 4.774 4.340 0.000 0.000 0.277 6040 L C -0.190 176.786 176.870 0.176 0.000 0.996 6040 L CA -0.590 54.299 54.840 0.082 0.000 0.822 6040 L CB 2.009 44.101 42.059 0.056 0.000 1.256 6040 L HN 0.564 nan 8.230 nan 0.000 0.413 6041 K N 4.833 125.314 120.400 0.135 0.000 2.423 6041 K HA 0.228 4.548 4.320 0.000 0.000 0.234 6041 K C -0.441 176.136 176.600 -0.038 0.000 1.051 6041 K CA -0.263 56.083 56.287 0.099 0.000 1.021 6041 K CB 0.188 32.800 32.500 0.187 0.000 1.474 6041 K HN 0.657 nan 8.250 nan 0.000 0.474 6042 N N 2.643 121.288 118.700 -0.091 0.000 2.814 6042 N HA -0.157 4.583 4.740 0.000 0.000 0.247 6042 N C 0.462 175.957 175.510 -0.025 0.000 1.089 6042 N CA 1.243 54.250 53.050 -0.073 0.000 0.682 6042 N CB -1.260 37.176 38.487 -0.085 0.000 0.970 6042 N HN 1.028 nan 8.380 nan 0.000 0.554 6043 G N -0.558 108.239 108.800 -0.004 0.000 2.268 6043 G HA2 -0.339 3.621 3.960 0.000 0.000 0.240 6043 G HA3 -0.339 3.621 3.960 0.000 0.000 0.240 6043 G C -0.154 174.749 174.900 0.006 0.000 1.010 6043 G CA 0.794 45.896 45.100 0.003 0.000 0.618 6043 G HN 0.786 nan 8.290 nan 0.000 0.516 6044 E N 1.160 121.365 120.200 0.008 0.000 2.222 6044 E HA 0.553 4.903 4.350 0.000 0.000 0.272 6044 E C 0.263 176.873 176.600 0.017 0.000 0.982 6044 E CA -0.905 55.500 56.400 0.010 0.000 0.842 6044 E CB 1.307 31.011 29.700 0.008 0.000 1.144 6044 E HN 0.560 nan 8.360 nan 0.000 0.397 6045 R N 3.086 123.590 120.500 0.007 0.000 2.441 6045 R HA 0.285 4.625 4.340 0.000 0.000 0.284 6045 R C -0.377 175.926 176.300 0.005 0.000 1.070 6045 R CA -0.495 55.607 56.100 0.002 0.000 1.047 6045 R CB 0.415 30.708 30.300 -0.012 0.000 1.016 6045 R HN 0.558 nan 8.270 nan 0.000 0.477 6046 I N 3.553 124.125 120.570 0.003 0.000 2.416 6046 I HA -0.016 4.155 4.170 0.000 0.000 0.288 6046 I C 1.453 177.556 176.117 -0.023 0.000 1.051 6046 I CA 0.022 61.321 61.300 -0.002 0.000 1.375 6046 I CB 1.460 39.455 38.000 -0.008 0.000 1.407 6046 I HN 0.857 nan 8.210 nan 0.000 0.516 6047 E N 4.448 124.636 120.200 -0.020 0.000 2.051 6047 E HA -0.115 4.235 4.350 0.000 0.000 0.192 6047 E C 0.681 177.254 176.600 -0.044 0.000 0.991 6047 E CA 1.239 57.623 56.400 -0.027 0.000 0.799 6047 E CB 0.355 30.044 29.700 -0.019 0.000 0.748 6047 E HN 0.258 nan 8.360 nan 0.000 0.449 6048 K N 0.893 121.262 120.400 -0.050 0.000 2.347 6048 K HA 0.261 4.581 4.320 0.000 0.000 0.262 6048 K C -1.695 174.841 176.600 -0.106 0.000 1.052 6048 K CA -0.402 55.843 56.287 -0.071 0.000 0.946 6048 K CB 1.108 33.573 32.500 -0.058 0.000 1.220 6048 K HN -0.078 nan 8.250 nan 0.000 0.450 6049 V N 3.487 123.318 119.914 -0.138 0.000 2.638 6049 V HA 0.354 4.474 4.120 0.000 0.000 0.306 6049 V C -0.544 175.376 176.094 -0.291 0.000 1.052 6049 V CA -1.035 61.149 62.300 -0.193 0.000 0.885 6049 V CB 2.053 33.807 31.823 -0.115 0.000 0.999 6049 V HN 0.594 nan 8.190 nan 0.000 0.424 6050 E N 3.759 123.689 120.200 -0.449 0.000 2.191 6050 E HA 0.669 5.019 4.350 0.000 0.000 0.274 6050 E C -1.033 175.287 176.600 -0.466 0.000 0.948 6050 E CA -0.727 55.401 56.400 -0.455 0.000 0.802 6050 E CB 1.550 30.943 29.700 -0.513 0.000 1.137 6050 E HN 0.896 nan 8.360 nan 0.000 0.397 6051 H N -0.744 118.061 119.070 -0.441 0.000 2.771 6051 H HA 0.544 5.100 4.556 0.000 0.000 0.367 6051 H C -0.245 174.996 175.328 -0.145 0.000 1.172 6051 H CA -1.705 54.067 56.048 -0.461 0.000 1.186 6051 H CB 0.396 29.409 29.762 -1.248 0.000 1.790 6051 H HN 0.471 nan 8.280 nan 0.000 0.556 6052 S N 0.326 116.018 115.700 -0.013 0.000 2.596 6052 S HA 0.184 4.654 4.470 0.000 0.000 0.262 6052 S C -0.136 174.351 174.600 -0.188 0.000 1.218 6052 S CA -0.738 57.441 58.200 -0.035 0.000 0.998 6052 S CB 0.370 63.602 63.200 0.053 0.000 1.060 6052 S HN 0.661 nan 8.310 nan 0.000 0.552 6053 D N 0.573 120.902 120.400 -0.117 0.000 2.255 6053 D HA 0.266 4.906 4.640 0.000 0.000 0.249 6053 D C -0.297 175.928 176.300 -0.124 0.000 1.078 6053 D CA -0.405 53.511 54.000 -0.141 0.000 0.896 6053 D CB 1.181 41.921 40.800 -0.100 0.000 1.194 6053 D HN 0.402 nan 8.370 nan 0.000 0.429 6054 L N 1.997 123.141 121.223 -0.132 0.000 2.562 6054 L HA 0.082 4.422 4.340 0.000 0.000 0.271 6054 L C -0.036 176.763 176.870 -0.118 0.000 1.167 6054 L CA 0.891 55.661 54.840 -0.118 0.000 0.917 6054 L CB 0.283 42.251 42.059 -0.151 0.000 1.187 6054 L HN 0.183 nan 8.230 nan 0.000 0.482 6055 S N 4.330 119.882 115.700 -0.246 0.000 2.569 6055 S HA 0.783 5.253 4.470 0.000 0.000 0.280 6055 S C -0.886 173.444 174.600 -0.450 0.000 1.111 6055 S CA -0.725 57.228 58.200 -0.412 0.000 0.887 6055 S CB 0.800 63.683 63.200 -0.528 0.000 1.095 6055 S HN 0.420 nan 8.310 nan 0.000 0.476 6056 F N 0.955 120.804 119.950 -0.168 0.000 2.492 6056 F HA 0.789 5.316 4.527 0.000 0.000 0.327 6056 F C 0.538 176.340 175.800 0.003 0.000 1.079 6056 F CA -0.972 56.918 58.000 -0.184 0.000 0.967 6056 F CB 0.395 39.173 39.000 -0.369 0.000 1.169 6056 F HN 0.396 nan 8.300 nan 0.000 0.472 6057 S N 1.528 117.432 115.700 0.341 0.000 2.641 6057 S HA 0.044 4.514 4.470 0.000 0.000 0.251 6057 S C 1.287 175.935 174.600 0.080 0.000 1.332 6057 S CA -0.648 57.717 58.200 0.275 0.000 0.968 6057 S CB 0.376 63.682 63.200 0.176 0.000 0.987 6057 S HN 0.599 nan 8.310 nan 0.000 0.587 6058 K N 1.533 121.920 120.400 -0.021 0.000 2.209 6058 K HA -0.094 4.226 4.320 0.000 0.000 0.204 6058 K C 0.757 177.175 176.600 -0.304 0.000 1.048 6058 K CA 1.075 57.276 56.287 -0.144 0.000 0.940 6058 K CB -0.660 31.778 32.500 -0.104 0.000 0.729 6058 K HN 0.722 nan 8.250 nan 0.000 0.451 6059 D N -1.893 118.382 120.400 -0.209 0.000 2.615 6059 D HA -0.008 4.632 4.640 0.000 0.000 0.236 6059 D C 0.001 176.229 176.300 -0.120 0.000 1.233 6059 D CA -0.649 53.222 54.000 -0.214 0.000 0.829 6059 D CB -0.444 40.320 40.800 -0.059 0.000 1.024 6059 D HN 0.266 nan 8.370 nan 0.000 0.490 6060 W N -0.073 121.148 121.300 -0.131 0.000 1.133 6060 W HA -0.321 4.339 4.660 0.000 0.000 0.228 6060 W C 0.691 176.954 176.519 -0.427 0.000 0.949 6060 W CA 0.678 57.795 57.345 -0.381 0.000 0.374 6060 W CB -1.992 27.220 29.460 -0.413 0.000 1.948 6060 W HN 0.255 nan 8.180 nan 0.000 1.281 6061 S N 1.737 117.408 115.700 -0.049 0.000 2.544 6061 S HA 0.337 4.808 4.470 0.000 0.000 0.290 6061 S C -0.192 174.309 174.600 -0.165 0.000 1.276 6061 S CA -0.323 57.828 58.200 -0.080 0.000 1.075 6061 S CB 0.089 63.285 63.200 -0.006 0.000 0.849 6061 S HN 0.107 nan 8.310 nan 0.000 0.494 6062 F N 3.079 122.875 119.950 -0.256 0.000 2.382 6062 F HA 0.490 5.017 4.527 0.000 0.000 0.331 6062 F C 0.482 176.017 175.800 -0.441 0.000 1.121 6062 F CA -0.559 57.207 58.000 -0.389 0.000 1.183 6062 F CB 0.678 39.334 39.000 -0.573 0.000 1.207 6062 F HN 0.761 nan 8.300 nan 0.000 0.555 6063 Y N 0.159 120.513 120.300 0.090 0.000 2.605 6063 Y HA 0.898 5.448 4.550 0.000 0.000 0.343 6063 Y C -1.667 174.425 175.900 0.319 0.000 1.036 6063 Y CA -1.757 56.447 58.100 0.173 0.000 1.065 6063 Y CB 1.242 39.761 38.460 0.098 0.000 1.288 6063 Y HN 0.512 nan 8.280 nan 0.000 0.481 6064 L N 1.736 123.308 121.223 0.583 0.000 2.671 6064 L HA 0.580 4.920 4.340 0.000 0.000 0.259 6064 L C -1.987 175.276 176.870 0.654 0.000 1.021 6064 L CA -1.126 54.034 54.840 0.534 0.000 0.871 6064 L CB 2.912 45.302 42.059 0.551 0.000 1.472 6064 L HN 0.767 nan 8.230 nan 0.000 0.410 6065 L N 1.021 122.562 121.223 0.530 0.000 2.438 6065 L HA 0.585 4.925 4.340 0.000 0.000 0.270 6065 L C -1.822 175.310 176.870 0.437 0.000 0.972 6065 L CA -0.046 55.108 54.840 0.523 0.000 0.831 6065 L CB 1.711 43.982 42.059 0.354 0.000 1.273 6065 L HN 0.261 nan 8.230 nan 0.000 0.405 6066 Y N 5.418 125.853 120.300 0.225 0.000 2.328 6066 Y HA 0.635 5.185 4.550 0.000 0.000 0.336 6066 Y C -0.519 175.452 175.900 0.119 0.000 0.960 6066 Y CA -0.705 57.483 58.100 0.146 0.000 1.134 6066 Y CB 1.293 39.764 38.460 0.017 0.000 1.166 6066 Y HN 0.576 nan 8.280 nan 0.000 0.464 6067 Y N -0.826 119.494 120.300 0.033 0.000 2.705 6067 Y HA 0.899 5.449 4.550 0.000 0.000 0.332 6067 Y C -0.741 175.152 175.900 -0.010 0.000 1.157 6067 Y CA -1.844 56.237 58.100 -0.033 0.000 1.091 6067 Y CB 1.857 40.300 38.460 -0.029 0.000 1.301 6067 Y HN 0.444 nan 8.280 nan 0.000 0.488 6068 T N 0.756 115.352 114.554 0.070 0.000 3.709 6068 T HA 0.142 4.492 4.350 0.000 0.000 0.378 6068 T C -1.693 172.959 174.700 -0.079 0.000 1.352 6068 T CA -0.733 61.347 62.100 -0.033 0.000 1.144 6068 T CB 0.877 69.651 68.868 -0.156 0.000 1.289 6068 T HN 0.984 nan 8.240 nan 0.000 0.476 6069 E N 3.756 123.798 120.200 -0.264 0.000 2.415 6069 E HA 0.439 4.789 4.350 0.000 0.000 0.262 6069 E C -0.795 175.667 176.600 -0.231 0.000 1.038 6069 E CA -0.036 55.896 56.400 -0.779 0.000 0.921 6069 E CB 0.335 29.413 29.700 -1.037 0.000 0.950 6069 E HN 0.452 nan 8.360 nan 0.000 0.438 6070 F N -0.060 119.626 119.950 -0.440 0.000 2.741 6070 F HA 0.450 4.977 4.527 0.000 0.000 0.313 6070 F C -1.390 174.288 175.800 -0.202 0.000 1.153 6070 F CA -1.255 56.566 58.000 -0.298 0.000 0.931 6070 F CB 1.093 39.848 39.000 -0.407 0.000 1.335 6070 F HN 0.224 nan 8.300 nan 0.000 0.460 6071 T N 1.294 115.670 114.554 -0.296 0.000 2.934 6071 T HA 0.619 4.969 4.350 0.000 0.000 0.328 6071 T C -3.069 171.432 174.700 -0.332 0.000 1.068 6071 T CA -1.605 60.290 62.100 -0.341 0.000 1.018 6071 T CB 0.997 69.783 68.868 -0.137 0.000 1.009 6071 T HN 0.643 nan 8.240 nan 0.000 0.471 6072 P HA 0.357 nan 4.420 nan 0.000 0.276 6072 P C -0.383 176.927 177.300 0.016 0.000 1.230 6072 P CA -0.008 62.985 63.100 -0.178 0.000 0.776 6072 P CB 1.025 32.639 31.700 -0.143 0.000 0.888 6073 T N 1.425 116.049 114.554 0.115 0.000 2.885 6073 T HA 0.141 4.491 4.350 0.000 0.000 0.285 6073 T C 1.031 175.779 174.700 0.080 0.000 1.019 6073 T CA -0.402 61.742 62.100 0.074 0.000 1.010 6073 T CB 1.111 70.012 68.868 0.055 0.000 1.022 6073 T HN 0.370 nan 8.240 nan 0.000 0.466 6074 E N 1.100 121.326 120.200 0.043 0.000 2.515 6074 E HA -0.033 4.317 4.350 0.000 0.000 0.201 6074 E C 1.084 177.692 176.600 0.014 0.000 1.071 6074 E CA 0.852 57.268 56.400 0.026 0.000 0.880 6074 E CB 0.268 29.975 29.700 0.012 0.000 0.828 6074 E HN 0.370 nan 8.360 nan 0.000 0.540 6075 K N -0.497 119.913 120.400 0.016 0.000 2.493 6075 K HA 0.069 4.389 4.320 0.000 0.000 0.201 6075 K C -0.061 176.527 176.600 -0.019 0.000 1.355 6075 K CA -0.224 56.061 56.287 -0.003 0.000 0.953 6075 K CB 0.821 33.316 32.500 -0.007 0.000 1.316 6075 K HN -0.042 nan 8.250 nan 0.000 0.522 6076 D N 2.668 123.054 120.400 -0.024 0.000 2.525 6076 D HA -0.032 4.608 4.640 0.000 0.000 0.235 6076 D C -0.424 175.770 176.300 -0.175 0.000 1.137 6076 D CA 1.153 55.081 54.000 -0.120 0.000 0.868 6076 D CB 0.820 41.548 40.800 -0.121 0.000 1.180 6076 D HN 0.154 nan 8.370 nan 0.000 0.465 6077 E N 1.117 121.146 120.200 -0.285 0.000 2.212 6077 E HA 0.377 4.727 4.350 0.000 0.000 0.268 6077 E C -1.002 175.404 176.600 -0.323 0.000 0.902 6077 E CA -0.668 55.636 56.400 -0.161 0.000 0.779 6077 E CB 1.486 31.158 29.700 -0.047 0.000 1.172 6077 E HN 0.325 nan 8.360 nan 0.000 0.409 6078 Y N 0.112 120.594 120.300 0.303 0.000 2.602 6078 Y HA 0.782 5.332 4.550 0.000 0.000 0.342 6078 Y C 0.060 176.080 175.900 0.201 0.000 1.029 6078 Y CA -0.741 57.499 58.100 0.234 0.000 1.080 6078 Y CB 2.178 40.778 38.460 0.234 0.000 1.284 6078 Y HN 0.604 nan 8.280 nan 0.000 0.485 6079 A N -0.183 122.804 122.820 0.279 0.000 2.564 6079 A HA 0.647 4.967 4.320 0.000 0.000 0.291 6079 A C -2.019 175.613 177.584 0.080 0.000 1.102 6079 A CA -0.739 51.400 52.037 0.171 0.000 0.660 6079 A CB 1.054 20.123 19.000 0.117 0.000 1.283 6079 A HN 0.843 nan 8.150 nan 0.000 0.430 6080 c N 0.970 119.596 118.600 0.044 0.000 2.340 6080 c HA 0.786 5.356 4.570 0.000 0.000 0.323 6080 c C -0.260 173.812 174.090 -0.030 0.000 1.260 6080 c CA -0.497 55.821 56.329 -0.018 0.000 1.464 6080 c CB 0.266 42.755 42.510 -0.035 0.000 2.156 6080 c HN 0.725 nan 8.230 nan 0.000 0.476 6081 R N 5.476 125.942 120.500 -0.057 0.000 2.272 6081 R HA 0.594 4.934 4.340 0.000 0.000 0.323 6081 R C -1.229 175.011 176.300 -0.100 0.000 1.002 6081 R CA -0.117 55.948 56.100 -0.058 0.000 0.900 6081 R CB 1.069 31.344 30.300 -0.040 0.000 1.151 6081 R HN 0.701 nan 8.270 nan 0.000 0.507 6082 V N 3.748 123.602 119.914 -0.101 0.000 2.630 6082 V HA 0.429 4.549 4.120 0.000 0.000 0.305 6082 V C 0.044 176.086 176.094 -0.088 0.000 1.046 6082 V CA -0.974 61.244 62.300 -0.137 0.000 0.934 6082 V CB 1.864 33.586 31.823 -0.168 0.000 1.003 6082 V HN 0.626 nan 8.190 nan 0.000 0.451 6083 N N 1.650 120.298 118.700 -0.087 0.000 2.454 6083 N HA 0.363 5.103 4.740 0.000 0.000 0.291 6083 N C -1.486 174.029 175.510 0.009 0.000 1.079 6083 N CA -0.396 52.633 53.050 -0.035 0.000 0.893 6083 N CB 1.672 40.137 38.487 -0.037 0.000 1.512 6083 N HN 0.961 nan 8.380 nan 0.000 0.497 6084 H N 1.600 120.618 119.070 -0.085 0.000 2.834 6084 H HA 0.292 4.848 4.556 0.000 0.000 0.369 6084 H C 0.893 176.211 175.328 -0.017 0.000 1.174 6084 H CA -0.640 55.371 56.048 -0.063 0.000 1.165 6084 H CB 2.063 31.782 29.762 -0.070 0.000 1.820 6084 H HN 0.228 nan 8.280 nan 0.000 0.558 6085 V N 0.532 120.134 119.914 -0.520 0.000 2.913 6085 V HA -0.135 3.985 4.120 0.000 0.000 0.260 6085 V C 1.713 177.730 176.094 -0.129 0.000 1.098 6085 V CA 1.782 63.908 62.300 -0.291 0.000 1.121 6085 V CB -1.277 30.352 31.823 -0.323 0.000 0.714 6085 V HN 0.774 nan 8.190 nan 0.000 0.487 6086 T N -1.045 113.497 114.554 -0.021 0.000 3.107 6086 T HA 0.410 4.760 4.350 0.000 0.000 0.249 6086 T C 0.383 175.136 174.700 0.089 0.000 1.096 6086 T CA 0.045 62.207 62.100 0.105 0.000 1.012 6086 T CB -0.407 68.610 68.868 0.248 0.000 0.977 6086 T HN 0.395 nan 8.240 nan 0.000 0.527 6087 L N 1.670 122.933 121.223 0.066 0.000 2.325 6087 L HA 0.463 4.803 4.340 0.000 0.000 0.278 6087 L C 1.601 178.484 176.870 0.021 0.000 1.023 6087 L CA -0.858 54.010 54.840 0.045 0.000 0.811 6087 L CB 1.635 43.720 42.059 0.043 0.000 1.249 6087 L HN 0.106 nan 8.230 nan 0.000 0.431 6088 S N 1.064 116.775 115.700 0.018 0.000 2.428 6088 S HA -0.062 4.408 4.470 0.000 0.000 0.230 6088 S C 0.416 175.019 174.600 0.005 0.000 1.014 6088 S CA 0.302 58.508 58.200 0.010 0.000 0.957 6088 S CB -0.169 63.038 63.200 0.011 0.000 0.784 6088 S HN 0.774 nan 8.310 nan 0.000 0.499 6089 Q N -0.690 119.113 119.800 0.006 0.000 2.522 6089 Q HA 0.594 4.934 4.340 0.000 0.000 0.285 6089 Q C -3.519 172.481 176.000 0.000 0.000 0.982 6089 Q CA -2.566 53.238 55.803 0.001 0.000 0.805 6089 Q CB 0.474 29.212 28.738 0.001 0.000 1.457 6089 Q HN -0.064 nan 8.270 nan 0.000 0.394 6090 P HA 0.028 nan 4.420 nan 0.000 0.265 6090 P C -0.890 176.404 177.300 -0.010 0.000 1.193 6090 P CA 0.018 63.110 63.100 -0.013 0.000 0.765 6090 P CB 0.474 32.162 31.700 -0.019 0.000 0.823 6091 K N 2.938 123.328 120.400 -0.016 0.000 2.144 6091 K HA 0.481 4.801 4.320 0.000 0.000 0.270 6091 K C 0.003 176.595 176.600 -0.013 0.000 1.005 6091 K CA -0.401 55.880 56.287 -0.011 0.000 0.932 6091 K CB 0.861 33.353 32.500 -0.013 0.000 1.021 6091 K HN 0.438 nan 8.250 nan 0.000 0.462 6092 I N 2.113 122.684 120.570 0.001 0.000 2.497 6092 I HA 0.167 4.337 4.170 0.000 0.000 0.284 6092 I C -0.819 175.313 176.117 0.026 0.000 1.060 6092 I CA -0.878 60.427 61.300 0.009 0.000 1.071 6092 I CB 1.973 39.980 38.000 0.011 0.000 1.216 6092 I HN -0.000 nan 8.210 nan 0.000 0.442 6093 V N 6.655 126.591 119.914 0.035 0.000 2.384 6093 V HA 0.378 4.498 4.120 0.000 0.000 0.287 6093 V C 0.217 176.369 176.094 0.096 0.000 1.020 6093 V CA -0.728 61.609 62.300 0.062 0.000 0.850 6093 V CB 1.821 33.682 31.823 0.064 0.000 0.987 6093 V HN 0.621 nan 8.190 nan 0.000 0.436 6094 K N 2.970 123.437 120.400 0.112 0.000 2.102 6094 K HA 0.296 4.616 4.320 0.000 0.000 0.244 6094 K C -0.799 175.952 176.600 0.251 0.000 1.021 6094 K CA -0.542 55.841 56.287 0.160 0.000 0.913 6094 K CB 1.202 33.769 32.500 0.113 0.000 1.062 6094 K HN 0.651 nan 8.250 nan 0.000 0.485 6095 W N 3.003 124.369 121.300 0.110 0.000 2.288 6095 W HA 0.162 4.822 4.660 0.000 0.000 0.325 6095 W C -1.021 175.580 176.519 0.136 0.000 1.019 6095 W CA -0.746 56.680 57.345 0.135 0.000 1.403 6095 W CB 0.249 29.819 29.460 0.183 0.000 1.226 6095 W HN 0.382 nan 8.180 nan 0.000 0.391 6096 D N 4.610 124.905 120.400 -0.175 0.000 2.373 6096 D HA 0.193 4.833 4.640 0.000 0.000 0.227 6096 D C 1.249 177.297 176.300 -0.421 0.000 1.091 6096 D CA -0.305 53.501 54.000 -0.323 0.000 0.840 6096 D CB 1.051 41.787 40.800 -0.107 0.000 1.060 6096 D HN 0.561 nan 8.370 nan 0.000 0.502 6097 R N 2.138 122.235 120.500 -0.672 0.000 2.211 6097 R HA -0.103 4.237 4.340 0.000 0.000 0.240 6097 R C 0.409 176.654 176.300 -0.092 0.000 1.144 6097 R CA 0.979 56.846 56.100 -0.389 0.000 0.992 6097 R CB 0.051 30.124 30.300 -0.378 0.000 0.869 6097 R HN 0.426 nan 8.270 nan 0.000 0.462 6098 D N 0.039 120.383 120.400 -0.093 0.000 2.323 6098 D HA 0.077 4.717 4.640 0.000 0.000 0.239 6098 D C 0.333 176.641 176.300 0.013 0.000 1.129 6098 D CA 0.468 54.453 54.000 -0.025 0.000 0.865 6098 D CB 0.354 41.133 40.800 -0.034 0.000 0.913 6098 D HN 0.154 nan 8.370 nan 0.000 0.517 6099 M N 0.000 119.626 119.600 0.043 0.000 2.572 6099 M HA 0.000 4.480 4.480 0.000 0.000 0.227 6099 M CA 0.000 55.357 55.300 0.096 0.000 0.988 6099 M CB 0.000 32.645 32.600 0.075 0.000 1.302 6099 M HN 0.000 nan 8.290 nan 0.000 0.411