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 1oub_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVA DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.404 32.500 -0.160 0.000 1.064 2 V N 5.153 125.050 119.914 -0.029 0.000 2.311 2 V HA 0.385 4.508 4.120 0.004 0.000 0.275 2 V C -0.176 175.939 176.094 0.034 0.000 1.022 2 V CA -0.559 61.778 62.300 0.061 0.000 0.830 2 V CB 0.045 31.896 31.823 0.046 0.000 1.012 2 V HN 0.570 nan 8.190 nan 0.000 0.452 3 F N 2.456 122.413 119.950 0.011 0.000 2.496 3 F HA 0.227 4.756 4.527 0.003 0.000 0.344 3 F C 1.235 176.999 175.800 -0.061 0.000 1.155 3 F CA 0.187 58.157 58.000 -0.050 0.000 1.302 3 F CB 0.643 39.568 39.000 -0.125 0.000 1.159 3 F HN 0.454 nan 8.300 nan 0.000 0.595 4 E N 1.682 121.933 120.200 0.085 0.000 2.283 4 E HA 0.185 4.537 4.350 0.004 0.000 0.271 4 E C 0.874 177.414 176.600 -0.099 0.000 1.031 4 E CA -0.665 55.746 56.400 0.018 0.000 0.868 4 E CB 1.421 31.123 29.700 0.003 0.000 1.094 4 E HN 0.558 nan 8.360 nan 0.000 0.401 5 R N 1.462 121.865 120.500 -0.162 0.000 2.154 5 R HA -0.252 4.090 4.340 0.004 0.000 0.236 5 R C 1.865 178.053 176.300 -0.188 0.000 1.121 5 R CA 2.571 58.492 56.100 -0.298 0.000 0.915 5 R CB -0.562 29.702 30.300 -0.059 0.000 0.856 5 R HN 0.684 nan 8.270 nan 0.000 0.431 6 c N 0.508 119.066 118.600 -0.071 0.000 2.422 6 c HA -0.050 4.522 4.570 0.004 0.000 0.279 6 c C 2.573 176.649 174.090 -0.024 0.000 1.305 6 c CA 0.803 57.110 56.329 -0.036 0.000 1.757 6 c CB -0.969 41.535 42.510 -0.010 0.000 1.962 6 c HN 0.663 nan 8.230 nan 0.000 0.499 7 E N 0.597 120.797 120.200 0.001 0.000 2.085 7 E HA -0.250 4.103 4.350 0.004 0.000 0.194 7 E C 2.046 178.706 176.600 0.098 0.000 0.994 7 E CA 1.207 57.647 56.400 0.066 0.000 0.801 7 E CB -0.181 29.577 29.700 0.097 0.000 0.743 7 E HN 0.533 nan 8.360 nan 0.000 0.453 8 L N 0.807 122.040 121.223 0.017 0.000 2.056 8 L HA -0.048 4.295 4.340 0.004 0.000 0.207 8 L C 2.283 179.041 176.870 -0.188 0.000 1.078 8 L CA 2.084 56.783 54.840 -0.235 0.000 0.749 8 L CB -0.730 41.022 42.059 -0.511 0.000 0.901 8 L HN 0.155 nan 8.230 nan 0.000 0.433 9 A N -0.224 122.522 122.820 -0.124 0.000 1.883 9 A HA -0.246 4.076 4.320 0.004 0.000 0.217 9 A C 2.433 179.997 177.584 -0.034 0.000 1.186 9 A CA 2.001 54.004 52.037 -0.056 0.000 0.624 9 A CB -0.580 18.410 19.000 -0.018 0.000 0.822 9 A HN 0.514 nan 8.150 nan 0.000 0.444 10 R N -1.151 119.335 120.500 -0.022 0.000 2.075 10 R HA -0.077 4.266 4.340 0.004 0.000 0.232 10 R C 2.293 178.583 176.300 -0.016 0.000 1.126 10 R CA 1.730 57.825 56.100 -0.007 0.000 0.963 10 R CB -0.746 29.558 30.300 0.006 0.000 0.858 10 R HN 0.547 nan 8.270 nan 0.000 0.435 11 T N 1.802 116.342 114.554 -0.023 0.000 2.708 11 T HA -0.086 4.266 4.350 0.004 0.000 0.266 11 T C 1.915 176.566 174.700 -0.081 0.000 1.037 11 T CA 1.031 63.111 62.100 -0.033 0.000 1.146 11 T CB -0.150 68.707 68.868 -0.020 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.599 121.752 121.223 -0.116 0.000 2.046 12 L HA -0.106 4.237 4.340 0.004 0.000 0.208 12 L C 2.717 179.528 176.870 -0.099 0.000 1.077 12 L CA 1.382 56.141 54.840 -0.134 0.000 0.747 12 L CB -0.480 41.504 42.059 -0.125 0.000 0.896 12 L HN 0.231 nan 8.230 nan 0.000 0.432 13 K N 0.398 120.769 120.400 -0.049 0.000 2.057 13 K HA -0.227 4.096 4.320 0.004 0.000 0.207 13 K C 2.315 178.899 176.600 -0.027 0.000 1.049 13 K CA 1.351 57.625 56.287 -0.021 0.000 0.931 13 K CB -0.002 32.499 32.500 0.002 0.000 0.714 13 K HN 0.070 nan 8.250 nan 0.000 0.440 14 R N 0.342 120.824 120.500 -0.030 0.000 2.115 14 R HA -0.016 4.326 4.340 0.004 0.000 0.230 14 R C 1.740 178.017 176.300 -0.038 0.000 1.111 14 R CA 0.983 57.068 56.100 -0.024 0.000 0.976 14 R CB -0.011 30.279 30.300 -0.016 0.000 0.870 14 R HN 0.212 nan 8.270 nan 0.000 0.445 15 L N -0.392 120.791 121.223 -0.067 0.000 2.599 15 L HA 0.209 4.552 4.340 0.004 0.000 0.230 15 L C 0.851 177.651 176.870 -0.116 0.000 1.141 15 L CA 0.398 55.181 54.840 -0.095 0.000 0.877 15 L CB 0.327 42.310 42.059 -0.127 0.000 1.009 15 L HN 0.477 nan 8.230 nan 0.000 0.447 16 G N -0.217 108.537 108.800 -0.078 0.000 2.182 16 G HA2 -0.272 3.690 3.960 0.004 0.000 0.248 16 G HA3 -0.272 3.690 3.960 0.004 0.000 0.248 16 G C 0.718 175.583 174.900 -0.057 0.000 1.042 16 G CA 0.161 45.236 45.100 -0.041 0.000 0.775 16 G HN 0.133 nan 8.290 nan 0.000 0.501 17 M N -0.075 119.445 119.600 -0.133 0.000 2.476 17 M HA 0.143 4.625 4.480 0.004 0.000 0.262 17 M C 0.899 177.257 176.300 0.097 0.000 1.111 17 M CA 0.170 55.339 55.300 -0.218 0.000 1.127 17 M CB -0.461 31.794 32.600 -0.575 0.000 1.376 17 M HN 0.276 nan 8.290 nan 0.000 0.465 18 D N 1.201 121.666 120.400 0.107 0.000 2.363 18 D HA 0.295 4.938 4.640 0.004 0.000 0.263 18 D C 1.177 177.583 176.300 0.176 0.000 1.258 18 D CA 1.274 55.373 54.000 0.165 0.000 0.907 18 D CB 0.153 41.015 40.800 0.102 0.000 1.107 18 D HN 0.575 nan 8.370 nan 0.000 0.495 19 G N 3.650 112.578 108.800 0.214 0.000 2.143 19 G HA2 -0.336 3.626 3.960 0.004 0.000 0.249 19 G HA3 -0.336 3.626 3.960 0.004 0.000 0.249 19 G C 0.271 175.267 174.900 0.160 0.000 0.981 19 G CA 0.166 45.354 45.100 0.145 0.000 0.665 19 G HN 0.604 nan 8.290 nan 0.000 0.528 20 Y N 2.339 122.744 120.300 0.175 0.000 2.677 20 Y HA 0.342 4.895 4.550 0.004 0.000 0.335 20 Y C 1.499 177.481 175.900 0.136 0.000 1.162 20 Y CA 0.422 58.610 58.100 0.147 0.000 1.483 20 Y CB 0.342 38.892 38.460 0.150 0.000 1.209 20 Y HN 0.344 nan 8.280 nan 0.000 0.528 21 R N 4.060 124.290 120.500 -0.450 0.000 3.516 21 R HA -0.215 4.127 4.340 0.004 0.000 0.271 21 R C 1.023 177.250 176.300 -0.122 0.000 1.098 21 R CA 0.984 56.905 56.100 -0.299 0.000 0.732 21 R CB -2.235 27.909 30.300 -0.260 0.000 1.152 21 R HN 1.429 nan 8.270 nan 0.000 0.455 22 G N -0.663 108.091 108.800 -0.076 0.000 2.179 22 G HA2 -0.326 3.636 3.960 0.004 0.000 0.260 22 G HA3 -0.326 3.636 3.960 0.004 0.000 0.260 22 G C 0.254 175.123 174.900 -0.052 0.000 0.977 22 G CA 0.289 45.358 45.100 -0.051 0.000 0.641 22 G HN 0.407 nan 8.290 nan 0.000 0.533 23 I N 2.729 123.279 120.570 -0.033 0.000 2.297 23 I HA 0.396 4.569 4.170 0.004 0.000 0.291 23 I C 1.207 177.326 176.117 0.004 0.000 1.033 23 I CA -0.193 61.018 61.300 -0.148 0.000 1.253 23 I CB 1.368 39.114 38.000 -0.422 0.000 1.396 23 I HN 0.321 nan 8.210 nan 0.000 0.476 24 S N 5.560 121.254 115.700 -0.010 0.000 2.584 24 S HA 0.074 4.547 4.470 0.004 0.000 0.270 24 S C 1.020 175.723 174.600 0.173 0.000 1.346 24 S CA -0.640 57.614 58.200 0.090 0.000 1.018 24 S CB 1.136 64.381 63.200 0.075 0.000 0.899 24 S HN 0.614 nan 8.310 nan 0.000 0.542 25 L N 2.354 123.716 121.223 0.231 0.000 2.042 25 L HA -0.006 4.337 4.340 0.004 0.000 0.210 25 L C 2.645 179.657 176.870 0.236 0.000 1.076 25 L CA 2.483 57.492 54.840 0.283 0.000 0.749 25 L CB -1.613 40.548 42.059 0.171 0.000 0.893 25 L HN 0.963 nan 8.230 nan 0.000 0.432 26 A N -0.819 122.108 122.820 0.178 0.000 2.024 26 A HA -0.212 4.110 4.320 0.004 0.000 0.220 26 A C 2.114 179.788 177.584 0.150 0.000 1.164 26 A CA 1.798 53.951 52.037 0.194 0.000 0.643 26 A CB -0.732 18.392 19.000 0.208 0.000 0.806 26 A HN 0.648 nan 8.150 nan 0.000 0.451 27 N N -1.150 117.608 118.700 0.096 0.000 2.171 27 N HA -0.148 4.594 4.740 0.004 0.000 0.184 27 N C 1.599 177.082 175.510 -0.046 0.000 1.021 27 N CA 1.306 54.389 53.050 0.055 0.000 0.854 27 N CB -0.340 38.116 38.487 -0.053 0.000 0.994 27 N HN 0.775 nan 8.380 nan 0.000 0.426 28 W N 1.223 122.512 121.300 -0.017 0.000 2.363 28 W HA 0.019 4.681 4.660 0.003 0.000 0.296 28 W C 2.400 178.924 176.519 0.008 0.000 1.212 28 W CA 0.195 57.497 57.345 -0.072 0.000 1.260 28 W CB -0.121 29.290 29.460 -0.082 0.000 1.131 28 W HN 0.001 nan 8.180 nan 0.000 0.530 29 M N -0.865 118.869 119.600 0.223 0.000 2.132 29 M HA -0.188 4.294 4.480 0.004 0.000 0.263 29 M C 2.208 178.449 176.300 -0.098 0.000 1.065 29 M CA 1.207 56.586 55.300 0.133 0.000 1.122 29 M CB -1.927 30.768 32.600 0.158 0.000 1.365 29 M HN 0.195 nan 8.290 nan 0.000 0.411 30 c N 0.644 119.013 118.600 -0.384 0.000 2.429 30 c HA -0.164 4.409 4.570 0.004 0.000 0.277 30 c C 2.822 176.850 174.090 -0.104 0.000 1.262 30 c CA 0.903 56.813 56.329 -0.698 0.000 1.733 30 c CB -1.247 40.991 42.510 -0.454 0.000 2.010 30 c HN 0.524 nan 8.230 nan 0.000 0.483 31 L N 2.082 123.329 121.223 0.041 0.000 1.994 31 L HA 0.035 4.378 4.340 0.004 0.000 0.208 31 L C 2.672 179.581 176.870 0.065 0.000 1.071 31 L CA 2.730 57.612 54.840 0.070 0.000 0.745 31 L CB -1.064 40.933 42.059 -0.102 0.000 0.892 31 L HN 0.354 nan 8.230 nan 0.000 0.431 32 A N -0.480 122.417 122.820 0.128 0.000 1.908 32 A HA -0.272 4.050 4.320 0.004 0.000 0.218 32 A C 2.322 179.830 177.584 -0.126 0.000 1.181 32 A CA 2.058 54.135 52.037 0.065 0.000 0.627 32 A CB -0.677 18.406 19.000 0.139 0.000 0.818 32 A HN 0.506 nan 8.150 nan 0.000 0.445 33 K N -0.724 119.520 120.400 -0.260 0.000 2.009 33 K HA -0.180 4.142 4.320 0.004 0.000 0.210 33 K C 1.565 177.755 176.600 -0.685 0.000 1.049 33 K CA 2.042 57.855 56.287 -0.790 0.000 0.929 33 K CB -0.693 31.396 32.500 -0.686 0.000 0.714 33 K HN 0.626 nan 8.250 nan 0.000 0.440 34 W N 1.073 122.273 121.300 -0.167 0.000 2.518 34 W HA 0.067 4.728 4.660 0.002 0.000 0.273 34 W C 2.058 178.543 176.519 -0.058 0.000 1.247 34 W CA 0.261 57.550 57.345 -0.094 0.000 1.288 34 W CB 0.234 29.655 29.460 -0.064 0.000 1.107 34 W HN 0.119 nan 8.180 nan 0.000 0.586 35 E N -0.320 119.948 120.200 0.113 0.000 2.076 35 E HA -0.100 4.252 4.350 0.004 0.000 0.190 35 E C 1.969 178.592 176.600 0.038 0.000 0.979 35 E CA 1.806 58.269 56.400 0.105 0.000 0.807 35 E CB -0.389 29.373 29.700 0.104 0.000 0.761 35 E HN 0.323 nan 8.360 nan 0.000 0.454 36 S N -2.412 113.257 115.700 -0.051 0.000 2.744 36 S HA 0.321 4.794 4.470 0.004 0.000 0.265 36 S C 1.291 175.808 174.600 -0.138 0.000 1.065 36 S CA 0.457 58.619 58.200 -0.063 0.000 1.191 36 S CB 1.115 64.289 63.200 -0.043 0.000 1.150 36 S HN 0.240 nan 8.310 nan 0.000 0.646 37 G N 1.426 110.042 108.800 -0.306 0.000 2.198 37 G HA2 -0.306 3.657 3.960 0.004 0.000 0.257 37 G HA3 -0.306 3.657 3.960 0.004 0.000 0.257 37 G C 0.249 174.959 174.900 -0.316 0.000 1.042 37 G CA -0.023 44.806 45.100 -0.451 0.000 0.791 37 G HN 0.991 nan 8.290 nan 0.000 0.502 38 Y N -3.034 117.214 120.300 -0.086 0.000 4.272 38 Y HA -0.254 4.299 4.550 0.005 0.000 0.232 38 Y C 0.960 176.875 175.900 0.026 0.000 1.149 38 Y CA 0.483 58.550 58.100 -0.055 0.000 1.961 38 Y CB -1.741 36.725 38.460 0.011 0.000 1.611 38 Y HN 0.589 nan 8.280 nan 0.000 0.682 39 N N 1.187 119.942 118.700 0.091 0.000 2.444 39 N HA 0.204 4.946 4.740 0.004 0.000 0.262 39 N C 0.857 176.402 175.510 0.059 0.000 0.974 39 N CA 0.243 53.343 53.050 0.084 0.000 0.933 39 N CB 1.364 39.874 38.487 0.039 0.000 1.137 39 N HN 0.210 nan 8.380 nan 0.000 0.498 40 T N 1.219 115.829 114.554 0.094 0.000 2.995 40 T HA -0.121 4.231 4.350 0.004 0.000 0.269 40 T C 1.294 176.035 174.700 0.069 0.000 1.091 40 T CA 0.918 63.061 62.100 0.071 0.000 1.128 40 T CB -0.071 68.866 68.868 0.116 0.000 0.891 40 T HN 0.667 nan 8.240 nan 0.000 0.492 41 R N 1.367 121.905 120.500 0.064 0.000 2.334 41 R HA 0.636 4.978 4.340 0.004 0.000 0.216 41 R C 0.823 177.163 176.300 0.067 0.000 0.905 41 R CA 0.110 56.251 56.100 0.069 0.000 1.064 41 R CB -0.381 29.951 30.300 0.053 0.000 1.046 41 R HN 0.296 nan 8.270 nan 0.000 0.508 42 A N 1.408 124.261 122.820 0.054 0.000 2.520 42 A HA 0.346 4.668 4.320 0.004 0.000 0.245 42 A C 0.091 177.699 177.584 0.041 0.000 1.072 42 A CA 0.488 52.549 52.037 0.041 0.000 0.761 42 A CB -0.008 19.009 19.000 0.029 0.000 1.004 42 A HN 0.538 nan 8.150 nan 0.000 0.499 43 T N 0.096 114.654 114.554 0.007 0.000 2.900 43 T HA 0.656 5.008 4.350 0.004 0.000 0.295 43 T C -0.827 173.842 174.700 -0.050 0.000 1.044 43 T CA -0.888 61.169 62.100 -0.072 0.000 0.995 43 T CB 1.577 70.386 68.868 -0.097 0.000 1.072 43 T HN 0.575 nan 8.240 nan 0.000 0.473 44 N N 0.509 119.159 118.700 -0.084 0.000 2.500 44 N HA 0.354 5.097 4.740 0.004 0.000 0.291 44 N C -1.942 173.581 175.510 0.021 0.000 1.092 44 N CA -0.638 52.409 53.050 -0.005 0.000 0.890 44 N CB 1.473 39.970 38.487 0.018 0.000 1.466 44 N HN 0.792 nan 8.380 nan 0.000 0.507 45 Y N 2.880 123.139 120.300 -0.068 0.000 2.316 45 Y HA 0.375 4.927 4.550 0.003 0.000 0.331 45 Y C -0.384 175.505 175.900 -0.017 0.000 1.083 45 Y CA -0.461 57.608 58.100 -0.051 0.000 1.206 45 Y CB 0.666 39.105 38.460 -0.035 0.000 1.195 45 Y HN 0.454 nan 8.280 nan 0.000 0.497 46 N N 6.129 124.475 118.700 -0.590 0.000 2.699 46 N HA 0.180 4.922 4.740 0.004 0.000 0.232 46 N C 0.479 175.507 175.510 -0.802 0.000 1.027 46 N CA 0.262 53.026 53.050 -0.477 0.000 0.920 46 N CB 1.683 40.029 38.487 -0.235 0.000 1.148 46 N HN 0.900 nan 8.380 nan 0.000 0.509 47 A N 2.224 124.643 122.820 -0.668 0.000 1.948 47 A HA -0.155 4.167 4.320 0.004 0.000 0.220 47 A C 2.123 179.567 177.584 -0.235 0.000 1.177 47 A CA 2.148 53.925 52.037 -0.434 0.000 0.636 47 A CB -0.785 18.160 19.000 -0.092 0.000 0.815 47 A HN 0.610 nan 8.150 nan 0.000 0.449 48 G N 0.136 108.827 108.800 -0.180 0.000 2.440 48 G HA2 -0.232 3.731 3.960 0.004 0.000 0.218 48 G HA3 -0.232 3.731 3.960 0.004 0.000 0.218 48 G C 1.047 175.895 174.900 -0.087 0.000 1.154 48 G CA 1.528 46.569 45.100 -0.099 0.000 0.767 48 G HN 0.735 nan 8.290 nan 0.000 0.552 49 D N -1.917 118.411 120.400 -0.121 0.000 2.527 49 D HA 0.059 4.701 4.640 0.004 0.000 0.224 49 D C 0.969 177.221 176.300 -0.079 0.000 1.217 49 D CA -0.469 53.484 54.000 -0.078 0.000 0.819 49 D CB -0.235 40.533 40.800 -0.052 0.000 1.061 49 D HN 0.268 nan 8.370 nan 0.000 0.515 50 R N 0.021 120.438 120.500 -0.138 0.000 3.776 50 R HA -0.139 4.203 4.340 0.004 0.000 0.312 50 R C -0.122 176.217 176.300 0.065 0.000 1.181 50 R CA 1.009 57.105 56.100 -0.008 0.000 0.836 50 R CB -2.791 27.569 30.300 0.099 0.000 1.324 50 R HN 0.504 nan 8.270 nan 0.000 0.501 51 S N -1.050 114.620 115.700 -0.051 0.000 2.718 51 S HA 0.742 5.215 4.470 0.004 0.000 0.300 51 S C 0.089 174.724 174.600 0.059 0.000 1.117 51 S CA -0.562 57.658 58.200 0.033 0.000 1.002 51 S CB 2.819 66.011 63.200 -0.014 0.000 1.092 51 S HN 0.100 nan 8.310 nan 0.000 0.542 52 T N 1.550 116.171 114.554 0.111 0.000 2.893 52 T HA 0.489 4.841 4.350 0.004 0.000 0.293 52 T C -1.703 172.927 174.700 -0.117 0.000 1.027 52 T CA -0.728 61.350 62.100 -0.036 0.000 0.988 52 T CB 1.385 70.131 68.868 -0.203 0.000 1.043 52 T HN 0.630 nan 8.240 nan 0.000 0.461 53 D N 1.781 122.085 120.400 -0.160 0.000 2.232 53 D HA 0.356 4.999 4.640 0.004 0.000 0.242 53 D C -0.901 175.302 176.300 -0.161 0.000 1.093 53 D CA 0.002 54.001 54.000 -0.002 0.000 0.845 53 D CB 1.030 41.882 40.800 0.087 0.000 1.124 53 D HN 0.431 nan 8.370 nan 0.000 0.467 54 Y N 0.521 120.928 120.300 0.177 0.000 2.364 54 Y HA 0.488 5.041 4.550 0.005 0.000 0.340 54 Y C 1.216 177.198 175.900 0.137 0.000 0.975 54 Y CA -0.329 57.858 58.100 0.144 0.000 1.089 54 Y CB 2.027 40.568 38.460 0.136 0.000 1.192 54 Y HN 0.647 nan 8.280 nan 0.000 0.454 55 G N 2.133 111.078 108.800 0.240 0.000 2.693 55 G HA2 -0.317 3.646 3.960 0.004 0.000 0.226 55 G HA3 -0.317 3.646 3.960 0.004 0.000 0.226 55 G C 0.726 175.650 174.900 0.040 0.000 1.354 55 G CA 0.004 45.185 45.100 0.135 0.000 0.873 55 G HN 0.850 nan 8.290 nan 0.000 0.562 56 I N -0.557 119.953 120.570 -0.100 0.000 2.335 56 I HA -0.039 4.134 4.170 0.004 0.000 0.251 56 I C 2.053 177.938 176.117 -0.386 0.000 1.129 56 I CA 1.976 63.090 61.300 -0.310 0.000 1.402 56 I CB -0.149 37.532 38.000 -0.531 0.000 1.069 56 I HN 0.404 nan 8.210 nan 0.000 0.424 57 F N 0.151 120.134 119.950 0.056 0.000 2.695 57 F HA 0.196 4.726 4.527 0.005 0.000 0.303 57 F C 0.601 176.528 175.800 0.212 0.000 1.091 57 F CA -0.476 57.543 58.000 0.033 0.000 1.300 57 F CB 0.241 39.263 39.000 0.037 0.000 1.071 57 F HN -0.044 nan 8.300 nan 0.000 0.578 58 Q N 1.410 121.405 119.800 0.325 0.000 2.443 58 Q HA -0.205 4.137 4.340 0.004 0.000 0.337 58 Q C -0.289 175.989 176.000 0.463 0.000 1.401 58 Q CA 0.661 56.664 55.803 0.333 0.000 0.943 58 Q CB -1.756 27.146 28.738 0.273 0.000 1.177 58 Q HN 0.527 nan 8.270 nan 0.000 0.394 59 I N 1.091 121.942 120.570 0.470 0.000 2.496 59 I HA 0.061 4.234 4.170 0.004 0.000 0.285 59 I C 1.289 177.682 176.117 0.459 0.000 1.080 59 I CA -0.014 61.548 61.300 0.436 0.000 1.404 59 I CB 0.576 38.794 38.000 0.364 0.000 1.403 59 I HN 0.160 nan 8.210 nan 0.000 0.539 60 N N 3.870 122.871 118.700 0.501 0.000 2.488 60 N HA -0.002 4.740 4.740 0.004 0.000 0.274 60 N C 1.022 176.778 175.510 0.410 0.000 1.111 60 N CA -0.070 53.253 53.050 0.455 0.000 0.974 60 N CB 1.230 39.971 38.487 0.424 0.000 1.089 60 N HN 0.709 nan 8.380 nan 0.000 0.465 61 S N 3.349 119.241 115.700 0.320 0.000 2.507 61 S HA -0.112 4.360 4.470 0.004 0.000 0.235 61 S C 1.697 176.277 174.600 -0.033 0.000 0.988 61 S CA 0.430 58.754 58.200 0.207 0.000 0.944 61 S CB 0.001 63.394 63.200 0.321 0.000 0.762 61 S HN 0.696 nan 8.310 nan 0.000 0.526 62 R N 0.084 120.460 120.500 -0.207 0.000 2.115 62 R HA -0.012 4.330 4.340 0.004 0.000 0.226 62 R C 1.040 176.808 176.300 -0.888 0.000 1.100 62 R CA 1.498 57.223 56.100 -0.625 0.000 0.980 62 R CB -0.100 29.620 30.300 -0.966 0.000 0.875 62 R HN 0.636 nan 8.270 nan 0.000 0.445 63 Y N -3.690 116.387 120.300 -0.372 0.000 2.512 63 Y HA 0.201 4.754 4.550 0.004 0.000 0.268 63 Y C 1.147 176.517 175.900 -0.884 0.000 1.102 63 Y CA -0.693 56.952 58.100 -0.758 0.000 1.261 63 Y CB -0.037 37.693 38.460 -1.217 0.000 1.250 63 Y HN 0.002 nan 8.280 nan 0.000 0.506 64 W N 0.239 121.599 121.300 0.101 0.000 2.630 64 W HA 0.282 4.945 4.660 0.004 0.000 0.275 64 W C 0.592 177.105 176.519 -0.010 0.000 1.192 64 W CA 0.124 57.493 57.345 0.040 0.000 1.410 64 W CB 0.058 29.562 29.460 0.074 0.000 1.075 64 W HN 0.001 nan 8.180 nan 0.000 0.581 65 c N -0.362 118.339 118.600 0.170 0.000 2.971 65 c HA 0.680 5.252 4.570 0.004 0.000 0.310 65 c C -0.560 173.522 174.090 -0.012 0.000 1.285 65 c CA -1.329 55.035 56.329 0.058 0.000 1.593 65 c CB 0.965 43.496 42.510 0.035 0.000 2.076 65 c HN 0.190 nan 8.230 nan 0.000 0.472 66 N N 0.872 119.547 118.700 -0.041 0.000 2.425 66 N HA 0.458 5.201 4.740 0.004 0.000 0.268 66 N C 0.059 175.529 175.510 -0.066 0.000 0.991 66 N CA -0.087 52.937 53.050 -0.042 0.000 0.931 66 N CB 1.037 39.510 38.487 -0.023 0.000 1.130 66 N HN 0.859 nan 8.380 nan 0.000 0.493 67 D N 2.104 122.484 120.400 -0.033 0.000 2.469 67 D HA 0.197 4.840 4.640 0.004 0.000 0.213 67 D C 1.195 177.506 176.300 0.019 0.000 1.135 67 D CA 0.328 54.318 54.000 -0.016 0.000 0.834 67 D CB -0.296 40.541 40.800 0.061 0.000 1.009 67 D HN 0.681 nan 8.370 nan 0.000 0.507 68 G N 2.043 110.849 108.800 0.010 0.000 2.353 68 G HA2 -0.443 3.520 3.960 0.004 0.000 0.258 68 G HA3 -0.443 3.520 3.960 0.004 0.000 0.258 68 G C 1.045 175.957 174.900 0.019 0.000 1.013 68 G CA 0.908 46.015 45.100 0.011 0.000 0.622 68 G HN 0.619 nan 8.290 nan 0.000 0.535 69 K N -0.033 120.390 120.400 0.039 0.000 2.358 69 K HA 0.338 4.660 4.320 0.004 0.000 0.200 69 K C 0.146 176.778 176.600 0.055 0.000 1.030 69 K CA 0.507 56.820 56.287 0.044 0.000 1.097 69 K CB 0.396 32.926 32.500 0.049 0.000 0.862 69 K HN 0.223 nan 8.250 nan 0.000 0.534 70 T N 4.184 118.766 114.554 0.047 0.000 2.743 70 T HA 0.270 4.623 4.350 0.004 0.000 0.293 70 T C -2.544 172.150 174.700 -0.011 0.000 0.945 70 T CA -1.414 60.705 62.100 0.031 0.000 1.030 70 T CB 1.322 70.200 68.868 0.017 0.000 0.912 70 T HN 0.050 nan 8.240 nan 0.000 0.483 71 P HA 0.261 nan 4.420 nan 0.000 0.268 71 P C 0.908 178.172 177.300 -0.060 0.000 1.205 71 P CA 0.157 63.242 63.100 -0.026 0.000 0.771 71 P CB 0.326 32.018 31.700 -0.014 0.000 0.858 72 G N 1.772 110.539 108.800 -0.055 0.000 2.390 72 G HA2 -0.078 3.885 3.960 0.004 0.000 0.299 72 G HA3 -0.078 3.885 3.960 0.004 0.000 0.299 72 G C 0.384 175.213 174.900 -0.119 0.000 1.002 72 G CA 0.207 45.265 45.100 -0.071 0.000 0.979 72 G HN 0.815 nan 8.290 nan 0.000 0.513 73 A N -1.270 121.475 122.820 -0.125 0.000 2.282 73 A HA 0.962 5.284 4.320 0.004 0.000 0.319 73 A C 0.576 178.066 177.584 -0.156 0.000 1.121 73 A CA 0.050 51.974 52.037 -0.189 0.000 0.836 73 A CB 1.698 20.597 19.000 -0.167 0.000 1.146 73 A HN 1.801 nan 8.150 nan 0.000 0.494 74 V N -1.086 118.704 119.914 -0.206 0.000 3.166 74 V HA 0.762 4.884 4.120 0.004 0.000 0.317 74 V C -0.388 175.596 176.094 -0.184 0.000 1.136 74 V CA -0.904 61.297 62.300 -0.166 0.000 1.035 74 V CB 2.016 33.742 31.823 -0.161 0.000 1.110 74 V HN 0.819 nan 8.190 nan 0.000 0.450 75 N N 0.129 118.716 118.700 -0.188 0.000 2.791 75 N HA 0.536 5.278 4.740 0.004 0.000 0.265 75 N C 0.539 175.795 175.510 -0.423 0.000 1.580 75 N CA 0.216 53.142 53.050 -0.207 0.000 0.809 75 N CB 1.026 39.442 38.487 -0.119 0.000 1.178 75 N HN 0.996 nan 8.380 nan 0.000 0.499 76 A N 0.326 122.962 122.820 -0.307 0.000 1.933 76 A HA -0.119 4.203 4.320 0.004 0.000 0.218 76 A C 1.875 179.362 177.584 -0.161 0.000 1.175 76 A CA 1.332 53.215 52.037 -0.256 0.000 0.628 76 A CB -0.542 18.386 19.000 -0.120 0.000 0.814 76 A HN 0.655 nan 8.150 nan 0.000 0.444 77 c N -1.854 116.763 118.600 0.029 0.000 2.562 77 c HA 0.215 4.787 4.570 0.004 0.000 0.266 77 c C 0.648 174.787 174.090 0.082 0.000 1.382 77 c CA 0.096 56.487 56.329 0.104 0.000 1.742 77 c CB -2.075 40.536 42.510 0.167 0.000 1.812 77 c HN 0.780 nan 8.230 nan 0.000 0.559 78 H N -0.727 118.394 119.070 0.085 0.000 2.672 78 H HA -0.139 4.419 4.556 0.004 0.000 0.325 78 H C -0.509 174.842 175.328 0.038 0.000 1.158 78 H CA 0.366 56.443 56.048 0.048 0.000 1.134 78 H CB -1.515 28.270 29.762 0.039 0.000 1.553 78 H HN 0.476 nan 8.280 nan 0.000 0.419 79 L N -0.275 121.000 121.223 0.087 0.000 2.424 79 L HA 0.436 4.778 4.340 0.004 0.000 0.258 79 L C 0.224 177.101 176.870 0.011 0.000 0.995 79 L CA -0.916 53.957 54.840 0.055 0.000 0.821 79 L CB 2.175 44.265 42.059 0.052 0.000 1.383 79 L HN 0.230 nan 8.230 nan 0.000 0.410 80 S N -0.405 115.289 115.700 -0.010 0.000 2.580 80 S HA 0.088 4.560 4.470 0.004 0.000 0.274 80 S C 1.046 175.577 174.600 -0.115 0.000 1.329 80 S CA -0.632 57.536 58.200 -0.053 0.000 1.036 80 S CB 0.986 64.161 63.200 -0.042 0.000 0.919 80 S HN 0.714 nan 8.310 nan 0.000 0.515 81 c N 3.399 121.854 118.600 -0.242 0.000 2.422 81 c HA -0.001 4.571 4.570 0.004 0.000 0.286 81 c C 2.990 176.839 174.090 -0.402 0.000 1.412 81 c CA 0.904 56.932 56.329 -0.501 0.000 1.786 81 c CB -1.901 39.889 42.510 -1.199 0.000 1.835 81 c HN 0.991 nan 8.230 nan 0.000 0.533 82 S N 1.077 116.646 115.700 -0.218 0.000 2.399 82 S HA -0.132 4.341 4.470 0.004 0.000 0.231 82 S C 2.042 176.621 174.600 -0.035 0.000 1.022 82 S CA 1.459 59.606 58.200 -0.089 0.000 0.983 82 S CB -0.230 62.943 63.200 -0.045 0.000 0.803 82 S HN 0.652 nan 8.310 nan 0.000 0.480 83 A N 0.905 123.704 122.820 -0.035 0.000 2.070 83 A HA 0.125 4.448 4.320 0.004 0.000 0.220 83 A C 1.844 179.443 177.584 0.025 0.000 1.159 83 A CA 0.978 53.016 52.037 0.002 0.000 0.656 83 A CB -0.520 18.485 19.000 0.008 0.000 0.800 83 A HN 0.604 nan 8.150 nan 0.000 0.453 84 L N -0.924 120.315 121.223 0.026 0.000 2.612 84 L HA 0.176 4.519 4.340 0.004 0.000 0.230 84 L C 0.922 177.857 176.870 0.108 0.000 1.140 84 L CA 0.075 54.965 54.840 0.083 0.000 0.896 84 L CB -0.061 42.076 42.059 0.130 0.000 1.065 84 L HN 0.320 nan 8.230 nan 0.000 0.447 85 L N -1.055 120.220 121.223 0.086 0.000 2.959 85 L HA 0.213 4.556 4.340 0.004 0.000 0.259 85 L C 0.599 177.510 176.870 0.067 0.000 1.185 85 L CA -0.148 54.751 54.840 0.099 0.000 0.998 85 L CB 0.263 42.395 42.059 0.121 0.000 1.337 85 L HN 0.274 nan 8.230 nan 0.000 0.555 86 Q N 0.027 119.860 119.800 0.055 0.000 2.382 86 Q HA 0.044 4.387 4.340 0.004 0.000 0.229 86 Q C 0.108 176.142 176.000 0.057 0.000 1.006 86 Q CA -0.432 55.399 55.803 0.045 0.000 0.916 86 Q CB 1.206 29.966 28.738 0.037 0.000 1.235 86 Q HN 0.003 nan 8.270 nan 0.000 0.512 87 D N 0.078 120.504 120.400 0.043 0.000 2.194 87 D HA -0.084 4.559 4.640 0.004 0.000 0.204 87 D C 0.141 176.496 176.300 0.091 0.000 0.964 87 D CA 0.793 54.820 54.000 0.045 0.000 0.846 87 D CB 0.064 40.857 40.800 -0.012 0.000 0.962 87 D HN 0.344 nan 8.370 nan 0.000 0.490 88 N N 1.371 120.111 118.700 0.066 0.000 2.420 88 N HA 0.009 4.752 4.740 0.004 0.000 0.262 88 N C 0.882 176.436 175.510 0.075 0.000 1.144 88 N CA -0.077 53.017 53.050 0.075 0.000 0.952 88 N CB 0.768 39.279 38.487 0.040 0.000 1.081 88 N HN 0.129 nan 8.380 nan 0.000 0.480 89 I N 1.422 122.043 120.570 0.084 0.000 3.749 89 I HA 0.187 4.359 4.170 0.004 0.000 0.314 89 I C 1.562 177.679 176.117 0.001 0.000 1.267 89 I CA -0.270 61.042 61.300 0.021 0.000 1.169 89 I CB -0.007 37.949 38.000 -0.073 0.000 1.009 89 I HN 0.334 nan 8.210 nan 0.000 0.444 90 A N 2.061 124.884 122.820 0.005 0.000 1.892 90 A HA -0.233 4.090 4.320 0.004 0.000 0.218 90 A C 1.950 179.527 177.584 -0.011 0.000 1.188 90 A CA 2.362 54.391 52.037 -0.013 0.000 0.631 90 A CB -0.629 18.367 19.000 -0.007 0.000 0.822 90 A HN 0.508 nan 8.150 nan 0.000 0.447 91 D N -0.206 120.200 120.400 0.010 0.000 2.144 91 D HA -0.002 4.641 4.640 0.004 0.000 0.200 91 D C 2.236 178.559 176.300 0.038 0.000 0.978 91 D CA 1.414 55.426 54.000 0.020 0.000 0.833 91 D CB -0.469 40.349 40.800 0.029 0.000 0.961 91 D HN 0.436 nan 8.370 nan 0.000 0.470 92 A N 0.703 123.561 122.820 0.062 0.000 1.933 92 A HA -0.125 4.197 4.320 0.004 0.000 0.218 92 A C 2.520 180.202 177.584 0.163 0.000 1.175 92 A CA 1.061 53.180 52.037 0.137 0.000 0.628 92 A CB -0.642 18.427 19.000 0.117 0.000 0.814 92 A HN 0.141 nan 8.150 nan 0.000 0.444 93 V N -0.333 119.621 119.914 0.066 0.000 2.358 93 V HA -0.195 3.928 4.120 0.004 0.000 0.246 93 V C 3.049 179.013 176.094 -0.218 0.000 1.047 93 V CA 1.794 64.037 62.300 -0.094 0.000 1.035 93 V CB -1.084 30.650 31.823 -0.149 0.000 0.658 93 V HN 0.605 nan 8.190 nan 0.000 0.452 94 A N -1.263 121.478 122.820 -0.132 0.000 1.933 94 A HA -0.294 4.029 4.320 0.004 0.000 0.218 94 A C 2.391 179.916 177.584 -0.098 0.000 1.175 94 A CA 2.136 54.095 52.037 -0.129 0.000 0.628 94 A CB -1.115 17.851 19.000 -0.057 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.964 117.611 118.600 -0.041 0.000 2.457 95 c HA 0.212 4.784 4.570 0.004 0.000 0.278 95 c C 3.166 177.195 174.090 -0.101 0.000 1.309 95 c CA 0.944 57.267 56.329 -0.009 0.000 1.735 95 c CB -1.270 41.283 42.510 0.071 0.000 1.992 95 c HN 0.677 nan 8.230 nan 0.000 0.493 96 A N 0.312 123.051 122.820 -0.135 0.000 1.933 96 A HA -0.187 4.135 4.320 0.004 0.000 0.218 96 A C 2.199 179.677 177.584 -0.178 0.000 1.175 96 A CA 1.808 53.734 52.037 -0.186 0.000 0.628 96 A CB -0.568 18.012 19.000 -0.699 0.000 0.814 96 A HN 0.756 nan 8.150 nan 0.000 0.444 97 K N -0.975 119.221 120.400 -0.340 0.000 2.097 97 K HA -0.166 4.156 4.320 0.004 0.000 0.206 97 K C 2.322 178.916 176.600 -0.009 0.000 1.049 97 K CA 1.477 57.542 56.287 -0.370 0.000 0.933 97 K CB -0.121 31.934 32.500 -0.742 0.000 0.717 97 K HN 0.345 nan 8.250 nan 0.000 0.442 98 R N 1.245 121.717 120.500 -0.046 0.000 2.081 98 R HA -0.092 4.250 4.340 0.004 0.000 0.235 98 R C 1.871 178.129 176.300 -0.070 0.000 1.131 98 R CA 1.373 57.492 56.100 0.033 0.000 0.960 98 R CB -0.744 29.607 30.300 0.086 0.000 0.856 98 R HN -0.043 nan 8.270 nan 0.000 0.436 99 V N 1.013 120.680 119.914 -0.411 0.000 2.287 99 V HA -0.217 3.905 4.120 0.004 0.000 0.248 99 V C 2.372 178.291 176.094 -0.293 0.000 1.053 99 V CA 2.037 63.828 62.300 -0.847 0.000 1.027 99 V CB -1.081 29.989 31.823 -1.255 0.000 0.646 99 V HN 0.545 nan 8.190 nan 0.000 0.447 100 A N -0.506 122.309 122.820 -0.008 0.000 2.019 100 A HA -0.215 4.108 4.320 0.004 0.000 0.219 100 A C 2.360 180.002 177.584 0.097 0.000 1.164 100 A CA 1.637 53.750 52.037 0.127 0.000 0.644 100 A CB -0.587 18.655 19.000 0.402 0.000 0.805 100 A HN 0.473 nan 8.150 nan 0.000 0.449 101 R N -0.286 120.289 120.500 0.126 0.000 2.280 101 R HA -0.052 4.290 4.340 0.004 0.000 0.207 101 R C -0.316 176.020 176.300 0.060 0.000 1.043 101 R CA 0.443 56.605 56.100 0.102 0.000 1.006 101 R CB -0.141 30.244 30.300 0.141 0.000 0.885 101 R HN 0.471 nan 8.270 nan 0.000 0.467 102 D N -0.816 119.617 120.400 0.056 0.000 2.360 102 D HA 0.053 4.696 4.640 0.004 0.000 0.242 102 D C -1.515 174.789 176.300 0.006 0.000 1.184 102 D CA -1.655 52.379 54.000 0.056 0.000 0.930 102 D CB 1.037 41.901 40.800 0.107 0.000 1.161 102 D HN -0.187 nan 8.370 nan 0.000 0.447 103 P HA -0.177 nan 4.420 nan 0.000 0.217 103 P C 0.828 178.107 177.300 -0.034 0.000 1.151 103 P CA 1.436 64.525 63.100 -0.018 0.000 0.849 103 P CB 0.197 31.888 31.700 -0.015 0.000 0.787 104 Q N -1.449 118.325 119.800 -0.043 0.000 2.230 104 Q HA 0.064 4.406 4.340 0.004 0.000 0.202 104 Q C 1.481 177.424 176.000 -0.095 0.000 0.963 104 Q CA 0.777 56.544 55.803 -0.060 0.000 0.866 104 Q CB -0.406 28.293 28.738 -0.065 0.000 0.931 104 Q HN 0.232 nan 8.270 nan 0.000 0.452 105 G N 1.375 110.116 108.800 -0.098 0.000 2.556 105 G HA2 -0.377 3.586 3.960 0.004 0.000 0.283 105 G HA3 -0.377 3.586 3.960 0.004 0.000 0.283 105 G C 0.502 175.295 174.900 -0.178 0.000 1.177 105 G CA 0.169 45.191 45.100 -0.130 0.000 0.978 105 G HN 0.337 nan 8.290 nan 0.000 0.554 106 I N 1.874 122.231 120.570 -0.355 0.000 2.756 106 I HA 0.081 4.253 4.170 0.004 0.000 0.262 106 I C 2.576 178.475 176.117 -0.364 0.000 1.225 106 I CA 1.691 62.663 61.300 -0.547 0.000 1.472 106 I CB -0.306 36.926 38.000 -1.280 0.000 1.094 106 I HN 0.482 nan 8.210 nan 0.000 0.454 107 R N 0.188 120.532 120.500 -0.259 0.000 2.285 107 R HA 0.031 4.374 4.340 0.004 0.000 0.213 107 R C 2.212 178.548 176.300 0.060 0.000 1.068 107 R CA 0.785 56.899 56.100 0.024 0.000 1.004 107 R CB -0.384 29.941 30.300 0.040 0.000 0.873 107 R HN 0.438 nan 8.270 nan 0.000 0.467 108 A N 0.567 123.354 122.820 -0.055 0.000 2.024 108 A HA -0.128 4.194 4.320 0.004 0.000 0.220 108 A C 0.336 177.833 177.584 -0.144 0.000 1.164 108 A CA 0.622 52.546 52.037 -0.188 0.000 0.643 108 A CB -0.157 18.568 19.000 -0.459 0.000 0.806 108 A HN 0.292 nan 8.150 nan 0.000 0.451 109 W N 0.163 121.476 121.300 0.021 0.000 2.308 109 W HA 0.375 5.037 4.660 0.004 0.000 0.311 109 W C 0.610 177.214 176.519 0.142 0.000 1.088 109 W CA -0.790 56.609 57.345 0.090 0.000 1.309 109 W CB 1.102 30.624 29.460 0.104 0.000 1.229 109 W HN -0.020 nan 8.180 nan 0.000 0.427 110 V N 3.756 123.841 119.914 0.285 0.000 2.469 110 V HA -0.330 3.792 4.120 0.004 0.000 0.251 110 V C 2.329 178.535 176.094 0.186 0.000 1.064 110 V CA 2.462 64.881 62.300 0.198 0.000 1.066 110 V CB -1.006 30.890 31.823 0.121 0.000 0.667 110 V HN 0.715 nan 8.190 nan 0.000 0.461 111 A N -0.817 122.139 122.820 0.226 0.000 1.940 111 A HA -0.300 4.023 4.320 0.004 0.000 0.219 111 A C 1.936 179.578 177.584 0.097 0.000 1.176 111 A CA 2.030 54.153 52.037 0.143 0.000 0.631 111 A CB -0.886 18.233 19.000 0.199 0.000 0.814 111 A HN 0.759 nan 8.150 nan 0.000 0.446 112 W N 0.619 121.951 121.300 0.053 0.000 2.358 112 W HA -0.181 4.481 4.660 0.005 0.000 0.303 112 W C 2.260 178.756 176.519 -0.039 0.000 1.208 112 W CA 1.979 59.316 57.345 -0.013 0.000 1.274 112 W CB -0.143 29.315 29.460 -0.005 0.000 1.138 112 W HN 0.260 nan 8.180 nan 0.000 0.515 113 R N 0.218 120.751 120.500 0.054 0.000 2.081 113 R HA -0.175 4.168 4.340 0.004 0.000 0.235 113 R C 1.989 178.136 176.300 -0.255 0.000 1.131 113 R CA 1.942 57.965 56.100 -0.129 0.000 0.960 113 R CB -0.729 29.612 30.300 0.069 0.000 0.856 113 R HN 0.179 nan 8.270 nan 0.000 0.436 114 N N 0.080 118.665 118.700 -0.192 0.000 2.135 114 N HA -0.096 4.647 4.740 0.004 0.000 0.186 114 N C 1.369 176.665 175.510 -0.356 0.000 1.027 114 N CA 1.210 54.122 53.050 -0.230 0.000 0.849 114 N CB 0.006 38.382 38.487 -0.185 0.000 1.002 114 N HN 0.172 nan 8.380 nan 0.000 0.425 115 R N -0.747 119.474 120.500 -0.465 0.000 2.308 115 R HA 0.326 4.668 4.340 0.004 0.000 0.202 115 R C 1.223 177.230 176.300 -0.488 0.000 0.898 115 R CA 0.181 55.897 56.100 -0.640 0.000 1.046 115 R CB -0.354 29.195 30.300 -1.252 0.000 1.026 115 R HN 0.278 nan 8.270 nan 0.000 0.512 116 c N 0.081 118.328 118.600 -0.588 0.000 2.878 116 c HA 0.199 4.771 4.570 0.004 0.000 0.490 116 c C 1.227 174.842 174.090 -0.792 0.000 1.339 116 c CA -0.486 55.466 56.329 -0.627 0.000 2.353 116 c CB 0.100 42.134 42.510 -0.794 0.000 3.174 116 c HN 0.408 nan 8.230 nan 0.000 0.569 117 Q N 2.085 121.152 119.800 -1.221 0.000 2.286 117 Q HA 0.012 4.354 4.340 0.004 0.000 0.290 117 Q C 0.039 175.793 176.000 -0.409 0.000 1.049 117 Q CA 0.937 56.148 55.803 -0.987 0.000 0.923 117 Q CB -0.066 28.134 28.738 -0.896 0.000 1.183 117 Q HN 0.675 nan 8.270 nan 0.000 0.383 118 N N 1.409 119.979 118.700 -0.216 0.000 2.708 118 N HA -0.241 4.501 4.740 0.004 0.000 0.251 118 N C -0.985 174.468 175.510 -0.094 0.000 1.123 118 N CA 0.695 53.680 53.050 -0.107 0.000 0.739 118 N CB -0.455 37.975 38.487 -0.094 0.000 1.113 118 N HN 0.553 nan 8.380 nan 0.000 0.561 119 R N 0.336 120.774 120.500 -0.103 0.000 2.856 119 R HA 0.291 4.633 4.340 0.004 0.000 0.258 119 R C -0.564 175.740 176.300 0.007 0.000 1.066 119 R CA -0.826 55.242 56.100 -0.053 0.000 1.045 119 R CB 0.700 30.962 30.300 -0.065 0.000 1.178 119 R HN -0.032 nan 8.270 nan 0.000 0.499 120 D N 1.901 122.315 120.400 0.024 0.000 2.402 120 D HA 0.052 4.695 4.640 0.004 0.000 0.235 120 D C 0.879 177.233 176.300 0.091 0.000 1.226 120 D CA -0.220 53.806 54.000 0.043 0.000 0.918 120 D CB 0.876 41.687 40.800 0.018 0.000 1.043 120 D HN 0.376 nan 8.370 nan 0.000 0.506 121 V N 1.924 121.931 119.914 0.154 0.000 3.633 121 V HA 0.164 4.286 4.120 0.004 0.000 0.283 121 V C 1.929 178.189 176.094 0.276 0.000 1.305 121 V CA 0.069 62.562 62.300 0.321 0.000 1.153 121 V CB -0.522 31.506 31.823 0.342 0.000 0.950 121 V HN 0.282 nan 8.190 nan 0.000 0.432 122 R N 1.811 122.388 120.500 0.129 0.000 2.105 122 R HA -0.223 4.119 4.340 0.004 0.000 0.239 122 R C 2.463 178.794 176.300 0.052 0.000 1.135 122 R CA 2.204 58.359 56.100 0.091 0.000 0.967 122 R CB -0.466 29.863 30.300 0.049 0.000 0.861 122 R HN 0.881 nan 8.270 nan 0.000 0.442 123 Q N -0.268 119.502 119.800 -0.050 0.000 2.248 123 Q HA -0.234 4.109 4.340 0.004 0.000 0.208 123 Q C 1.173 177.081 176.000 -0.154 0.000 0.984 123 Q CA 1.767 57.478 55.803 -0.153 0.000 0.875 123 Q CB -0.509 28.057 28.738 -0.287 0.000 0.910 123 Q HN 0.448 nan 8.270 nan 0.000 0.433 124 Y N 1.066 121.417 120.300 0.085 0.000 2.352 124 Y HA -0.072 4.480 4.550 0.003 0.000 0.292 124 Y C 2.283 178.223 175.900 0.067 0.000 1.136 124 Y CA 1.178 59.337 58.100 0.098 0.000 1.227 124 Y CB 0.231 38.773 38.460 0.137 0.000 0.991 124 Y HN 0.246 nan 8.280 nan 0.000 0.545 125 V N -3.809 116.213 119.914 0.181 0.000 3.528 125 V HA 0.212 4.334 4.120 0.004 0.000 0.294 125 V C 0.315 176.448 176.094 0.064 0.000 1.404 125 V CA -0.336 62.031 62.300 0.112 0.000 1.065 125 V CB -0.130 31.762 31.823 0.115 0.000 0.904 125 V HN -0.064 nan 8.190 nan 0.000 0.435 126 Q N 1.957 121.786 119.800 0.048 0.000 2.300 126 Q HA 0.429 4.772 4.340 0.004 0.000 0.280 126 Q C 1.409 177.420 176.000 0.019 0.000 1.033 126 Q CA 1.295 57.114 55.803 0.027 0.000 0.903 126 Q CB 0.515 29.261 28.738 0.012 0.000 1.195 126 Q HN 0.971 nan 8.270 nan 0.000 0.386 127 G N 1.622 110.433 108.800 0.017 0.000 2.179 127 G HA2 -0.314 3.648 3.960 0.004 0.000 0.260 127 G HA3 -0.314 3.648 3.960 0.004 0.000 0.260 127 G C 0.730 175.637 174.900 0.013 0.000 0.977 127 G CA 0.201 45.309 45.100 0.012 0.000 0.641 127 G HN 0.653 nan 8.290 nan 0.000 0.533 128 c N 0.777 119.387 118.600 0.017 0.000 2.696 128 c HA 0.549 5.122 4.570 0.004 0.000 0.264 128 c C 2.296 176.394 174.090 0.014 0.000 1.288 128 c CA 0.510 56.847 56.329 0.014 0.000 1.717 128 c CB -0.905 41.614 42.510 0.015 0.000 1.893 128 c HN 2.077 nan 8.230 nan 0.000 0.577 129 G N 1.385 110.195 108.800 0.016 0.000 2.198 129 G HA2 -0.156 3.807 3.960 0.004 0.000 0.257 129 G HA3 -0.156 3.807 3.960 0.004 0.000 0.257 129 G C 0.031 174.941 174.900 0.018 0.000 1.042 129 G CA 0.651 45.760 45.100 0.015 0.000 0.791 129 G HN 0.973 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556