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 3cue_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIETILVINK SGGLIYQRNF TNDEQKLNSN EYLILASTLH GVFAIASQLT DATA SEQUENCE PKALXXXXXX XXXXXIPYIP YVGMXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXDDFFKEPF TNWNKSGLRQ LCTDQFTMFI YQTLTGLKFV AISSSVMXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXNLA IQIADNFLRK VYCLYSDYVM KDPSYSMEMP DATA SEQUENCE IRSNLFDEKV KKMVENLQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 I N 1.072 121.621 120.570 -0.036 0.000 2.634 3 I HA 0.201 4.371 4.170 0.000 0.000 0.284 3 I C 1.402 177.542 176.117 0.037 0.000 1.124 3 I CA 0.462 61.749 61.300 -0.022 0.000 1.417 3 I CB 1.208 39.148 38.000 -0.101 0.000 1.396 3 I HN 0.764 nan 8.210 nan 0.000 0.571 4 E N 1.898 122.039 120.200 -0.097 0.000 2.474 4 E HA 0.201 4.551 4.350 0.000 0.000 0.215 4 E C -0.336 175.926 176.600 -0.564 0.000 0.867 4 E CA -0.122 56.142 56.400 -0.228 0.000 1.135 4 E CB 0.831 30.467 29.700 -0.106 0.000 1.147 4 E HN 0.549 nan 8.360 nan 0.000 0.534 5 T N 1.927 116.219 114.554 -0.437 0.000 3.032 5 T HA 0.535 4.885 4.350 0.000 0.000 0.312 5 T C -0.995 173.557 174.700 -0.246 0.000 1.078 5 T CA -0.731 61.112 62.100 -0.428 0.000 1.028 5 T CB 1.661 70.391 68.868 -0.231 0.000 1.091 5 T HN 0.314 nan 8.240 nan 0.000 0.457 6 I N 1.358 121.791 120.570 -0.229 0.000 2.512 6 I HA 0.807 4.977 4.170 0.000 0.000 0.287 6 I C -1.541 174.522 176.117 -0.090 0.000 1.069 6 I CA -1.413 59.871 61.300 -0.027 0.000 1.056 6 I CB 1.400 39.502 38.000 0.170 0.000 1.229 6 I HN 0.450 nan 8.210 nan 0.000 0.429 7 L N 5.244 126.470 121.223 0.004 0.000 2.354 7 L HA 0.888 5.228 4.340 0.000 0.000 0.264 7 L C -0.654 176.265 176.870 0.082 0.000 1.008 7 L CA -1.132 53.697 54.840 -0.019 0.000 0.819 7 L CB 1.583 43.622 42.059 -0.034 0.000 1.339 7 L HN 0.402 nan 8.230 nan 0.000 0.420 8 V N 2.252 122.207 119.914 0.069 0.000 2.384 8 V HA 0.511 4.631 4.120 0.000 0.000 0.287 8 V C 0.052 176.041 176.094 -0.175 0.000 1.020 8 V CA -0.404 61.797 62.300 -0.165 0.000 0.850 8 V CB 1.381 33.078 31.823 -0.209 0.000 0.987 8 V HN 0.644 nan 8.190 nan 0.000 0.436 9 I N 4.085 124.495 120.570 -0.267 0.000 2.304 9 I HA 0.248 4.418 4.170 0.000 0.000 0.291 9 I C 0.894 176.846 176.117 -0.274 0.000 1.018 9 I CA -0.214 60.959 61.300 -0.212 0.000 1.260 9 I CB 0.896 38.781 38.000 -0.191 0.000 1.390 9 I HN 0.815 nan 8.210 nan 0.000 0.475 10 N N 5.849 124.432 118.700 -0.194 0.000 1.990 10 N HA -0.200 4.540 4.740 0.000 0.000 0.291 10 N C 1.235 176.600 175.510 -0.241 0.000 1.249 10 N CA 0.266 53.213 53.050 -0.172 0.000 0.808 10 N CB 0.630 39.047 38.487 -0.117 0.000 1.040 10 N HN 0.604 nan 8.380 nan 0.000 0.484 11 K N 1.566 121.851 120.400 -0.192 0.000 2.442 11 K HA -0.171 4.149 4.320 0.000 0.000 0.200 11 K C 1.098 177.573 176.600 -0.208 0.000 1.045 11 K CA 1.301 57.473 56.287 -0.192 0.000 0.937 11 K CB -0.054 32.378 32.500 -0.114 0.000 0.757 11 K HN 0.489 nan 8.250 nan 0.000 0.474 12 S N -1.431 114.131 115.700 -0.230 0.000 2.559 12 S HA 0.199 4.669 4.470 0.000 0.000 0.226 12 S C 0.477 174.801 174.600 -0.460 0.000 1.000 12 S CA 0.490 58.542 58.200 -0.246 0.000 0.948 12 S CB 0.669 63.798 63.200 -0.118 0.000 0.870 12 S HN 0.522 nan 8.310 nan 0.000 0.497 13 G N 0.211 108.639 108.800 -0.621 0.000 2.164 13 G HA2 -0.030 3.930 3.960 0.000 0.000 0.212 13 G HA3 -0.030 3.930 3.960 0.000 0.000 0.212 13 G C 0.147 174.929 174.900 -0.197 0.000 1.031 13 G CA -0.249 44.453 45.100 -0.664 0.000 0.730 13 G HN 0.999 nan 8.290 nan 0.000 0.501 14 G N -0.898 107.813 108.800 -0.149 0.000 2.542 14 G HA2 0.715 4.675 3.960 0.000 0.000 0.311 14 G HA3 0.715 4.675 3.960 0.000 0.000 0.311 14 G C -0.523 174.352 174.900 -0.041 0.000 1.298 14 G CA -0.893 44.173 45.100 -0.057 0.000 0.973 14 G HN 0.975 nan 8.290 nan 0.000 0.487 15 L N 3.340 124.563 121.223 -0.001 0.000 2.369 15 L HA 0.373 4.713 4.340 0.000 0.000 0.279 15 L C 1.290 178.183 176.870 0.037 0.000 1.108 15 L CA -0.222 54.628 54.840 0.016 0.000 0.852 15 L CB 0.312 42.399 42.059 0.048 0.000 1.169 15 L HN 0.616 nan 8.230 nan 0.000 0.452 16 I N 3.436 124.034 120.570 0.048 0.000 3.172 16 I HA 0.220 4.390 4.170 0.000 0.000 0.278 16 I C -0.576 175.655 176.117 0.190 0.000 1.174 16 I CA 0.026 61.383 61.300 0.094 0.000 1.445 16 I CB 0.297 38.346 38.000 0.081 0.000 1.175 16 I HN 0.497 nan 8.210 nan 0.000 0.447 17 Y N 2.956 123.263 120.300 0.011 0.000 2.373 17 Y HA 0.570 5.119 4.550 -0.000 0.000 0.336 17 Y C -1.230 174.690 175.900 0.032 0.000 0.979 17 Y CA -1.404 56.729 58.100 0.054 0.000 1.080 17 Y CB 1.010 39.560 38.460 0.150 0.000 1.190 17 Y HN 0.217 nan 8.280 nan 0.000 0.446 18 Q N 5.895 125.457 119.800 -0.396 0.000 2.289 18 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 18 Q C -1.928 173.705 176.000 -0.611 0.000 1.038 18 Q CA -0.795 54.699 55.803 -0.515 0.000 0.812 18 Q CB 2.130 30.625 28.738 -0.404 0.000 1.300 18 Q HN 0.864 nan 8.270 nan 0.000 0.427 19 R N 3.045 123.200 120.500 -0.575 0.000 2.985 19 R HA 0.320 4.660 4.340 0.000 0.000 0.259 19 R C -1.463 174.590 176.300 -0.412 0.000 1.815 19 R CA -0.187 55.695 56.100 -0.364 0.000 1.278 19 R CB 0.365 30.531 30.300 -0.222 0.000 1.403 19 R HN 0.583 nan 8.270 nan 0.000 0.534 20 N N 3.738 122.206 118.700 -0.386 0.000 2.422 20 N HA 0.129 4.869 4.740 0.000 0.000 0.264 20 N C -0.191 175.166 175.510 -0.255 0.000 1.063 20 N CA 0.212 53.013 53.050 -0.415 0.000 0.959 20 N CB 0.528 38.886 38.487 -0.216 0.000 1.087 20 N HN 0.436 nan 8.380 nan 0.000 0.483 21 F N 0.897 120.817 119.950 -0.049 0.000 2.347 21 F HA 0.294 4.822 4.527 0.000 0.000 0.266 21 F C 1.964 177.753 175.800 -0.019 0.000 0.884 21 F CA -0.102 57.877 58.000 -0.034 0.000 1.123 21 F CB -0.896 38.083 39.000 -0.034 0.000 1.098 21 F HN 0.167 nan 8.300 nan 0.000 0.803 22 T N 2.056 117.044 114.554 0.723 0.000 2.624 22 T HA -0.208 4.142 4.350 0.000 0.000 0.268 22 T C 1.656 176.449 174.700 0.154 0.000 1.041 22 T CA 2.245 64.549 62.100 0.340 0.000 1.159 22 T CB -0.582 68.475 68.868 0.316 0.000 0.863 22 T HN 0.263 nan 8.240 nan 0.000 0.434 23 N N 0.930 119.691 118.700 0.102 0.000 2.039 23 N HA -0.102 4.638 4.740 0.000 0.000 0.193 23 N C 0.003 175.545 175.510 0.053 0.000 1.044 23 N CA 1.132 54.217 53.050 0.058 0.000 0.847 23 N CB -0.442 38.063 38.487 0.031 0.000 1.030 23 N HN 0.349 nan 8.380 nan 0.000 0.422 24 D N 0.855 121.285 120.400 0.051 0.000 3.187 24 D HA -0.144 4.496 4.640 0.000 0.000 0.244 24 D C -0.368 175.952 176.300 0.033 0.000 1.114 24 D CA 0.669 54.695 54.000 0.043 0.000 0.920 24 D CB -1.149 39.680 40.800 0.048 0.000 0.970 24 D HN 0.745 nan 8.370 nan 0.000 0.418 25 E N -0.811 119.406 120.200 0.029 0.000 3.601 25 E HA 0.025 4.375 4.350 0.000 0.000 0.142 25 E C -0.200 176.418 176.600 0.031 0.000 0.966 25 E CA -0.520 55.897 56.400 0.028 0.000 1.527 25 E CB -0.089 29.627 29.700 0.027 0.000 1.089 25 E HN 0.204 nan 8.360 nan 0.000 0.383 26 Q N 1.710 121.531 119.800 0.035 0.000 2.398 26 Q HA -0.080 4.260 4.340 0.000 0.000 0.329 26 Q C 0.485 176.517 176.000 0.054 0.000 1.079 26 Q CA 0.989 56.824 55.803 0.053 0.000 1.041 26 Q CB 0.911 29.680 28.738 0.051 0.000 1.084 26 Q HN 0.316 nan 8.270 nan 0.000 0.386 27 K N 3.186 123.624 120.400 0.063 0.000 2.412 27 K HA 0.209 4.529 4.320 0.000 0.000 0.202 27 K C -0.226 176.399 176.600 0.042 0.000 1.102 27 K CA 0.038 56.348 56.287 0.039 0.000 1.027 27 K CB 0.672 33.183 32.500 0.019 0.000 0.931 27 K HN 0.490 nan 8.250 nan 0.000 0.557 28 L N 2.200 123.480 121.223 0.096 0.000 2.317 28 L HA 0.313 4.653 4.340 0.000 0.000 0.281 28 L C -0.380 176.624 176.870 0.222 0.000 1.024 28 L CA -0.996 53.902 54.840 0.096 0.000 0.810 28 L CB 1.466 43.435 42.059 -0.150 0.000 1.240 28 L HN 0.129 nan 8.230 nan 0.000 0.427 29 N N 1.020 119.807 118.700 0.145 0.000 2.518 29 N HA 0.103 4.843 4.740 0.000 0.000 0.283 29 N C 0.741 176.359 175.510 0.179 0.000 1.119 29 N CA -0.100 53.028 53.050 0.131 0.000 0.983 29 N CB 1.817 40.346 38.487 0.070 0.000 1.139 29 N HN 0.591 nan 8.380 nan 0.000 0.465 30 S N 2.905 118.678 115.700 0.122 0.000 2.393 30 S HA -0.221 4.249 4.470 0.000 0.000 0.234 30 S C 1.525 176.194 174.600 0.115 0.000 1.064 30 S CA 1.310 59.568 58.200 0.096 0.000 1.088 30 S CB -0.345 62.881 63.200 0.044 0.000 0.939 30 S HN 0.672 nan 8.310 nan 0.000 0.448 31 N N 1.334 120.084 118.700 0.084 0.000 2.069 31 N HA -0.147 4.593 4.740 0.000 0.000 0.191 31 N C 1.867 177.419 175.510 0.070 0.000 1.031 31 N CA 1.636 54.725 53.050 0.065 0.000 0.852 31 N CB -0.312 38.201 38.487 0.044 0.000 1.018 31 N HN 0.740 nan 8.380 nan 0.000 0.423 32 E N -0.624 119.616 120.200 0.067 0.000 2.106 32 E HA -0.183 4.167 4.350 0.000 0.000 0.192 32 E C 1.626 178.234 176.600 0.013 0.000 0.984 32 E CA 0.823 57.236 56.400 0.021 0.000 0.806 32 E CB -0.641 29.048 29.700 -0.019 0.000 0.750 32 E HN 0.435 nan 8.360 nan 0.000 0.458 33 Y N 1.492 121.783 120.300 -0.016 0.000 2.207 33 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 33 Y C 2.329 178.217 175.900 -0.019 0.000 1.156 33 Y CA 1.253 59.337 58.100 -0.027 0.000 1.182 33 Y CB -0.064 38.374 38.460 -0.037 0.000 0.979 33 Y HN -0.018 nan 8.280 nan 0.000 0.521 34 L N -0.634 120.681 121.223 0.154 0.000 2.012 34 L HA -0.285 4.055 4.340 0.000 0.000 0.210 34 L C 2.191 179.095 176.870 0.056 0.000 1.073 34 L CA 1.400 56.292 54.840 0.088 0.000 0.748 34 L CB -0.558 41.541 42.059 0.067 0.000 0.891 34 L HN 0.274 nan 8.230 nan 0.000 0.431 35 I N -0.460 120.134 120.570 0.041 0.000 2.163 35 I HA -0.355 3.816 4.170 0.000 0.000 0.243 35 I C 2.540 178.667 176.117 0.017 0.000 1.085 35 I CA 1.373 62.688 61.300 0.024 0.000 1.347 35 I CB -0.257 37.749 38.000 0.010 0.000 1.044 35 I HN 0.288 nan 8.210 nan 0.000 0.408 36 L N 0.881 122.101 121.223 -0.007 0.000 2.012 36 L HA -0.230 4.110 4.340 0.000 0.000 0.210 36 L C 2.758 179.634 176.870 0.010 0.000 1.073 36 L CA 1.771 56.594 54.840 -0.029 0.000 0.748 36 L CB -0.310 41.679 42.059 -0.117 0.000 0.891 36 L HN 0.234 nan 8.230 nan 0.000 0.431 37 A N -1.062 121.777 122.820 0.032 0.000 1.933 37 A HA -0.191 4.129 4.320 0.000 0.000 0.218 37 A C 2.352 179.969 177.584 0.055 0.000 1.175 37 A CA 1.998 54.057 52.037 0.037 0.000 0.628 37 A CB -0.671 18.349 19.000 0.034 0.000 0.814 37 A HN 0.545 nan 8.150 nan 0.000 0.444 38 S N -0.501 115.234 115.700 0.059 0.000 2.355 38 S HA -0.116 4.354 4.470 0.000 0.000 0.222 38 S C 2.058 176.727 174.600 0.116 0.000 1.031 38 S CA 1.727 59.984 58.200 0.095 0.000 0.993 38 S CB -0.538 62.703 63.200 0.068 0.000 0.859 38 S HN 0.692 nan 8.310 nan 0.000 0.453 39 T N 2.862 117.458 114.554 0.070 0.000 2.746 39 T HA 0.009 4.359 4.350 0.000 0.000 0.267 39 T C 1.743 176.490 174.700 0.078 0.000 1.039 39 T CA 0.906 63.040 62.100 0.057 0.000 1.142 39 T CB -0.429 68.457 68.868 0.031 0.000 0.866 39 T HN 0.210 nan 8.240 nan 0.000 0.444 40 L N 0.085 121.361 121.223 0.088 0.000 2.079 40 L HA -0.165 4.175 4.340 0.000 0.000 0.210 40 L C 2.591 179.571 176.870 0.184 0.000 1.081 40 L CA 1.463 56.372 54.840 0.115 0.000 0.752 40 L CB -0.416 41.691 42.059 0.080 0.000 0.896 40 L HN 0.339 nan 8.230 nan 0.000 0.433 41 H N -0.368 118.738 119.070 0.060 0.000 2.321 41 H HA -0.113 4.443 4.556 0.000 0.000 0.300 41 H C 2.003 177.418 175.328 0.146 0.000 1.087 41 H CA 1.685 57.781 56.048 0.079 0.000 1.319 41 H CB -0.375 29.401 29.762 0.022 0.000 1.379 41 H HN 0.219 nan 8.280 nan 0.000 0.501 42 G N -0.244 108.538 108.800 -0.030 0.000 2.404 42 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 42 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 42 G C 1.828 176.703 174.900 -0.042 0.000 1.174 42 G CA 1.132 46.169 45.100 -0.105 0.000 0.780 42 G HN 0.385 nan 8.290 nan 0.000 0.537 43 V N 0.545 120.474 119.914 0.025 0.000 2.407 43 V HA -0.118 4.002 4.120 0.000 0.000 0.248 43 V C 2.330 178.444 176.094 0.033 0.000 1.055 43 V CA 1.615 63.931 62.300 0.026 0.000 1.049 43 V CB -0.702 31.151 31.823 0.049 0.000 0.662 43 V HN 0.356 nan 8.190 nan 0.000 0.455 44 F N 1.740 121.670 119.950 -0.034 0.000 2.161 44 F HA -0.149 4.378 4.527 0.000 0.000 0.300 44 F C 2.249 178.022 175.800 -0.046 0.000 1.089 44 F CA 1.378 59.370 58.000 -0.012 0.000 1.282 44 F CB -0.441 38.575 39.000 0.026 0.000 1.010 44 F HN 0.076 nan 8.300 nan 0.000 0.485 45 A N 0.719 123.501 122.820 -0.063 0.000 1.872 45 A HA -0.092 4.228 4.320 0.000 0.000 0.214 45 A C 2.275 179.770 177.584 -0.150 0.000 1.187 45 A CA 1.747 53.697 52.037 -0.145 0.000 0.614 45 A CB -1.160 17.742 19.000 -0.164 0.000 0.826 45 A HN 0.466 nan 8.150 nan 0.000 0.442 46 I N 0.016 120.522 120.570 -0.107 0.000 2.286 46 I HA -0.281 3.889 4.170 0.000 0.000 0.248 46 I C 2.901 178.960 176.117 -0.096 0.000 1.115 46 I CA 0.996 62.246 61.300 -0.083 0.000 1.392 46 I CB -0.403 37.565 38.000 -0.053 0.000 1.065 46 I HN 0.351 nan 8.210 nan 0.000 0.418 47 A N 1.129 123.874 122.820 -0.124 0.000 1.940 47 A HA -0.234 4.086 4.320 0.000 0.000 0.219 47 A C 2.540 180.041 177.584 -0.137 0.000 1.176 47 A CA 2.213 54.176 52.037 -0.124 0.000 0.631 47 A CB -0.805 18.109 19.000 -0.143 0.000 0.814 47 A HN 0.554 nan 8.150 nan 0.000 0.446 48 S N -0.496 115.092 115.700 -0.187 0.000 2.368 48 S HA -0.293 4.177 4.470 0.000 0.000 0.225 48 S C 2.056 176.602 174.600 -0.090 0.000 1.030 48 S CA 1.638 59.746 58.200 -0.153 0.000 0.999 48 S CB -0.495 62.598 63.200 -0.179 0.000 0.844 48 S HN 0.602 nan 8.310 nan 0.000 0.459 49 Q N 0.917 120.669 119.800 -0.079 0.000 2.046 49 Q HA 0.118 4.458 4.340 0.000 0.000 0.200 49 Q C 1.847 177.820 176.000 -0.044 0.000 0.975 49 Q CA 1.182 56.953 55.803 -0.053 0.000 0.836 49 Q CB -0.533 28.177 28.738 -0.047 0.000 0.896 49 Q HN 0.568 nan 8.270 nan 0.000 0.428 50 L N 1.324 122.518 121.223 -0.048 0.000 2.737 50 L HA 0.135 4.475 4.340 0.000 0.000 0.246 50 L C -0.345 176.503 176.870 -0.037 0.000 1.153 50 L CA 0.407 55.223 54.840 -0.039 0.000 0.920 50 L CB -0.602 41.434 42.059 -0.039 0.000 1.090 50 L HN 0.012 nan 8.230 nan 0.000 0.430 51 T N 1.447 115.977 114.554 -0.040 0.000 2.903 51 T HA 0.154 4.504 4.350 0.000 0.000 0.314 51 T C -1.949 172.737 174.700 -0.023 0.000 1.078 51 T CA -0.529 61.550 62.100 -0.034 0.000 1.114 51 T CB 0.381 69.228 68.868 -0.034 0.000 0.987 51 T HN 0.193 nan 8.240 nan 0.000 0.548 52 P HA 0.184 nan 4.420 nan 0.000 0.273 52 P C 0.445 177.739 177.300 -0.010 0.000 1.250 52 P CA -0.566 62.526 63.100 -0.013 0.000 0.793 52 P CB 0.448 32.142 31.700 -0.010 0.000 1.011 53 K N 0.134 120.529 120.400 -0.008 0.000 2.665 53 K HA 0.068 4.388 4.320 0.000 0.000 0.196 53 K C 0.429 177.027 176.600 -0.004 0.000 1.021 53 K CA 0.137 56.421 56.287 -0.006 0.000 1.066 53 K CB -1.233 31.264 32.500 -0.005 0.000 0.849 53 K HN 0.400 nan 8.250 nan 0.000 0.500 54 A N 1.928 124.746 122.820 -0.004 0.000 2.899 54 A HA 0.148 4.468 4.320 0.000 0.000 0.287 54 A C 0.458 178.042 177.584 0.000 0.000 1.715 54 A CA -0.160 51.876 52.037 -0.001 0.000 1.393 54 A CB -0.878 18.122 19.000 -0.001 0.000 1.070 54 A HN 0.258 nan 8.150 nan 0.000 0.587 68 P HA 0.225 nan 4.420 nan 0.000 0.272 68 P C -0.888 175.960 177.300 -0.753 0.000 1.230 68 P CA 0.460 63.166 63.100 -0.657 0.000 0.788 68 P CB 0.469 31.656 31.700 -0.855 0.000 0.949 69 Y N 0.673 120.782 120.300 -0.319 0.000 2.956 69 Y HA 0.626 5.176 4.550 -0.000 0.000 0.418 69 Y C 0.719 176.530 175.900 -0.149 0.000 1.266 69 Y CA -0.503 57.486 58.100 -0.185 0.000 1.522 69 Y CB 0.230 38.631 38.460 -0.098 0.000 1.524 69 Y HN 0.115 nan 8.280 nan 0.000 0.799 70 I N 1.411 122.089 120.570 0.180 0.000 2.763 70 I HA 0.104 4.274 4.170 0.000 0.000 0.279 70 I C -2.578 173.639 176.117 0.166 0.000 1.495 70 I CA -1.285 60.117 61.300 0.171 0.000 1.125 70 I CB 2.114 40.234 38.000 0.199 0.000 1.467 70 I HN 0.449 nan 8.210 nan 0.000 0.423 71 P HA 0.060 nan 4.420 nan 0.000 0.253 71 P C 0.388 177.832 177.300 0.240 0.000 1.260 71 P CA 0.344 63.529 63.100 0.143 0.000 0.800 71 P CB -0.236 31.519 31.700 0.091 0.000 1.162 72 Y N -0.732 119.617 120.300 0.082 0.000 4.177 72 Y HA -0.231 4.319 4.550 -0.000 0.000 0.227 72 Y C -1.127 174.822 175.900 0.083 0.000 1.154 72 Y CA 0.163 58.312 58.100 0.081 0.000 1.887 72 Y CB -1.968 36.524 38.460 0.055 0.000 1.594 72 Y HN -0.092 nan 8.280 nan 0.000 0.668 73 V N -1.195 118.752 119.914 0.055 0.000 3.147 73 V HA 0.840 4.960 4.120 0.000 0.000 0.306 73 V C 0.603 176.727 176.094 0.051 0.000 1.209 73 V CA -0.171 62.137 62.300 0.014 0.000 1.023 73 V CB 1.649 33.514 31.823 0.071 0.000 1.059 73 V HN 0.525 nan 8.190 nan 0.000 0.435 74 G N 1.977 110.815 108.800 0.063 0.000 3.827 74 G HA2 0.143 4.103 3.960 0.000 0.000 0.218 74 G HA3 0.143 4.103 3.960 0.000 0.000 0.218 74 G C -0.522 174.452 174.900 0.123 0.000 0.892 74 G CA 0.508 45.713 45.100 0.174 0.000 0.857 74 G HN 0.878 nan 8.290 nan 0.000 0.508 105 D N -0.664 119.696 120.400 -0.068 0.000 2.723 105 D HA 0.426 5.066 4.640 0.000 0.000 0.247 105 D C 0.729 177.026 176.300 -0.004 0.000 1.134 105 D CA -0.692 53.276 54.000 -0.055 0.000 1.099 105 D CB -0.104 40.687 40.800 -0.015 0.000 1.287 105 D HN 0.188 nan 8.370 nan 0.000 0.634 106 F N -1.111 118.846 119.950 0.011 0.000 2.163 106 F HA 0.252 4.779 4.527 0.000 0.000 0.297 106 F C 0.742 176.671 175.800 0.215 0.000 1.094 106 F CA 0.447 58.492 58.000 0.075 0.000 1.290 106 F CB -0.104 38.914 39.000 0.030 0.000 1.017 106 F HN 0.117 nan 8.300 nan 0.000 0.483 107 F N 0.906 120.978 119.950 0.205 0.000 2.653 107 F HA 0.313 4.840 4.527 0.000 0.000 0.327 107 F C -0.508 175.387 175.800 0.158 0.000 1.195 107 F CA -1.566 56.521 58.000 0.145 0.000 0.993 107 F CB 1.136 40.205 39.000 0.115 0.000 1.259 107 F HN -0.148 nan 8.300 nan 0.000 0.478 108 K N 4.584 124.906 120.400 -0.131 0.000 2.533 108 K HA 0.655 4.975 4.320 0.000 0.000 0.207 108 K C -1.208 175.308 176.600 -0.141 0.000 1.052 108 K CA -0.376 55.899 56.287 -0.020 0.000 1.030 108 K CB 0.915 33.459 32.500 0.073 0.000 1.522 108 K HN 0.650 nan 8.250 nan 0.000 0.543 109 E N 1.146 121.289 120.200 -0.095 0.000 2.409 109 E HA 0.224 4.574 4.350 0.000 0.000 0.280 109 E C -3.061 173.598 176.600 0.098 0.000 1.079 109 E CA -2.269 54.091 56.400 -0.067 0.000 0.840 109 E CB 1.786 31.353 29.700 -0.221 0.000 1.309 109 E HN 0.254 nan 8.360 nan 0.000 0.447 110 P HA 0.110 nan 4.420 nan 0.000 0.281 110 P C -0.923 176.387 177.300 0.017 0.000 1.286 110 P CA -0.061 62.986 63.100 -0.088 0.000 0.772 110 P CB -0.217 31.367 31.700 -0.194 0.000 0.862 111 F N 1.114 121.112 119.950 0.080 0.000 2.375 111 F HA 0.643 5.170 4.527 -0.000 0.000 0.317 111 F C 0.101 175.822 175.800 -0.132 0.000 1.124 111 F CA -0.961 57.066 58.000 0.046 0.000 1.050 111 F CB -0.324 38.673 39.000 -0.005 0.000 1.314 111 F HN 0.054 nan 8.300 nan 0.000 0.511 112 T N 2.461 117.085 114.554 0.117 0.000 2.795 112 T HA 0.242 4.592 4.350 0.000 0.000 0.282 112 T C -0.092 174.394 174.700 -0.357 0.000 0.980 112 T CA -0.815 61.208 62.100 -0.129 0.000 1.012 112 T CB 0.419 69.203 68.868 -0.140 0.000 0.936 112 T HN 0.775 nan 8.240 nan 0.000 0.457 113 N N 1.804 120.340 118.700 -0.272 0.000 2.458 113 N HA 0.249 4.989 4.740 0.000 0.000 0.271 113 N C -0.224 175.111 175.510 -0.292 0.000 1.210 113 N CA -0.705 52.147 53.050 -0.329 0.000 0.978 113 N CB 1.315 39.776 38.487 -0.043 0.000 1.206 113 N HN 0.721 nan 8.380 nan 0.000 0.536 114 W N -1.037 120.371 121.300 0.179 0.000 4.168 114 W HA 0.267 4.927 4.660 -0.000 0.000 0.211 114 W C 0.554 177.144 176.519 0.120 0.000 1.002 114 W CA -0.461 56.955 57.345 0.118 0.000 1.903 114 W CB -0.685 28.821 29.460 0.076 0.000 0.828 114 W HN 0.434 nan 8.180 nan 0.000 0.876 115 N N 3.914 122.874 118.700 0.434 0.000 2.434 115 N HA 0.017 4.757 4.740 0.000 0.000 0.273 115 N C 0.009 175.656 175.510 0.229 0.000 1.210 115 N CA 0.391 53.637 53.050 0.327 0.000 0.992 115 N CB 0.467 39.212 38.487 0.429 0.000 1.355 115 N HN 0.359 nan 8.380 nan 0.000 0.495 116 K N 0.700 121.197 120.400 0.161 0.000 2.500 116 K HA 0.044 4.364 4.320 0.000 0.000 0.206 116 K C 0.487 177.123 176.600 0.060 0.000 1.034 116 K CA -0.133 56.217 56.287 0.104 0.000 1.179 116 K CB 0.366 32.917 32.500 0.086 0.000 0.884 116 K HN 0.543 nan 8.250 nan 0.000 0.493 117 S N -0.651 115.073 115.700 0.040 0.000 2.800 117 S HA 0.151 4.621 4.470 0.000 0.000 0.266 117 S C 0.360 174.866 174.600 -0.158 0.000 1.029 117 S CA -0.346 57.832 58.200 -0.037 0.000 1.302 117 S CB 0.609 63.788 63.200 -0.035 0.000 1.212 117 S HN 0.287 nan 8.310 nan 0.000 0.683 118 G N 1.074 109.755 108.800 -0.198 0.000 2.491 118 G HA2 0.564 4.524 3.960 0.000 0.000 0.327 118 G HA3 0.564 4.524 3.960 0.000 0.000 0.327 118 G C -0.527 174.175 174.900 -0.329 0.000 1.189 118 G CA -0.930 43.742 45.100 -0.713 0.000 0.956 118 G HN 0.506 nan 8.290 nan 0.000 0.491 119 L N 1.049 122.013 121.223 -0.431 0.000 2.827 119 L HA 0.084 4.424 4.340 0.000 0.000 0.280 119 L C 1.551 178.636 176.870 0.358 0.000 1.122 119 L CA -0.073 54.825 54.840 0.096 0.000 1.044 119 L CB 0.084 42.282 42.059 0.232 0.000 1.402 119 L HN 0.633 nan 8.230 nan 0.000 0.467 120 R N 2.715 123.355 120.500 0.234 0.000 2.246 120 R HA 0.096 4.436 4.340 0.000 0.000 0.199 120 R C 0.207 176.623 176.300 0.193 0.000 0.984 120 R CA 0.380 56.642 56.100 0.270 0.000 1.015 120 R CB 0.247 30.680 30.300 0.221 0.000 0.930 120 R HN 0.697 nan 8.270 nan 0.000 0.475 121 Q N 0.353 120.210 119.800 0.095 0.000 2.438 121 Q HA 0.309 4.649 4.340 0.000 0.000 0.272 121 Q C -2.162 173.811 176.000 -0.045 0.000 0.994 121 Q CA -0.582 55.195 55.803 -0.044 0.000 0.887 121 Q CB 1.959 30.620 28.738 -0.128 0.000 1.432 121 Q HN 0.117 nan 8.270 nan 0.000 0.392 122 L N 4.017 125.193 121.223 -0.077 0.000 2.406 122 L HA 0.805 5.145 4.340 0.000 0.000 0.272 122 L C -1.457 175.379 176.870 -0.055 0.000 0.980 122 L CA -0.353 54.476 54.840 -0.019 0.000 0.831 122 L CB 1.339 43.439 42.059 0.068 0.000 1.253 122 L HN 0.901 nan 8.230 nan 0.000 0.406 123 C N 1.623 120.869 119.300 -0.090 0.000 2.498 123 C HA 0.976 5.436 4.460 0.000 0.000 0.316 123 C C 0.516 175.389 174.990 -0.195 0.000 1.209 123 C CA 0.239 59.176 59.018 -0.135 0.000 1.518 123 C CB 0.576 28.238 27.740 -0.130 0.000 2.147 123 C HN 0.998 nan 8.230 nan 0.000 0.483 124 T N -1.531 112.821 114.554 -0.337 0.000 2.551 124 T HA 0.504 4.854 4.350 0.000 0.000 0.249 124 T C 0.131 174.652 174.700 -0.297 0.000 0.851 124 T CA -0.011 61.860 62.100 -0.382 0.000 1.149 124 T CB 0.856 69.329 68.868 -0.658 0.000 1.456 124 T HN 0.571 nan 8.240 nan 0.000 0.514 125 D N -0.082 120.146 120.400 -0.287 0.000 2.327 125 D HA 0.085 4.725 4.640 0.000 0.000 0.205 125 D C 1.844 178.043 176.300 -0.169 0.000 0.989 125 D CA 0.582 54.477 54.000 -0.176 0.000 0.873 125 D CB 0.300 41.023 40.800 -0.128 0.000 0.955 125 D HN 0.481 nan 8.370 nan 0.000 0.515 126 Q N -0.487 119.139 119.800 -0.291 0.000 2.378 126 Q HA 0.159 4.499 4.340 0.000 0.000 0.216 126 Q C 0.154 176.155 176.000 0.002 0.000 0.892 126 Q CA 0.324 56.040 55.803 -0.145 0.000 0.931 126 Q CB 1.107 29.802 28.738 -0.071 0.000 1.086 126 Q HN 0.284 nan 8.270 nan 0.000 0.528 127 F N -3.229 116.715 119.950 -0.009 0.000 3.485 127 F HA 0.483 5.010 4.527 -0.000 0.000 0.328 127 F C -1.400 174.385 175.800 -0.024 0.000 1.111 127 F CA -1.175 56.825 58.000 -0.000 0.000 0.847 127 F CB 0.947 39.949 39.000 0.002 0.000 1.558 127 F HN -0.389 nan 8.300 nan 0.000 0.491 128 T N 2.420 117.230 114.554 0.426 0.000 3.313 128 T HA 0.341 4.691 4.350 0.000 0.000 0.333 128 T C -1.001 173.674 174.700 -0.042 0.000 0.904 128 T CA -0.323 61.832 62.100 0.092 0.000 1.079 128 T CB 0.748 69.566 68.868 -0.082 0.000 1.017 128 T HN 0.900 nan 8.240 nan 0.000 0.471 129 M N 3.965 123.578 119.600 0.023 0.000 2.217 129 M HA 0.559 5.039 4.480 0.000 0.000 0.354 129 M C -1.494 174.683 176.300 -0.205 0.000 1.225 129 M CA 0.139 55.444 55.300 0.008 0.000 1.137 129 M CB 0.236 32.869 32.600 0.056 0.000 1.576 129 M HN 0.489 nan 8.290 nan 0.000 0.461 130 F N 5.921 125.951 119.950 0.133 0.000 2.500 130 F HA 0.397 4.924 4.527 0.000 0.000 0.349 130 F C -0.716 175.198 175.800 0.189 0.000 1.127 130 F CA -0.730 57.367 58.000 0.160 0.000 0.998 130 F CB 0.805 39.896 39.000 0.153 0.000 1.237 130 F HN 0.372 nan 8.300 nan 0.000 0.439 131 I N 4.454 125.218 120.570 0.324 0.000 2.294 131 I HA 0.014 4.184 4.170 0.000 0.000 0.295 131 I C -0.642 175.672 176.117 0.329 0.000 1.098 131 I CA -0.422 61.033 61.300 0.259 0.000 1.277 131 I CB -0.234 37.879 38.000 0.188 0.000 1.434 131 I HN 0.388 nan 8.210 nan 0.000 0.498 132 Y N 7.630 128.048 120.300 0.198 0.000 2.595 132 Y HA 0.468 5.018 4.550 -0.000 0.000 0.336 132 Y C 0.005 176.007 175.900 0.171 0.000 0.996 132 Y CA -1.132 57.087 58.100 0.198 0.000 1.260 132 Y CB 0.316 38.888 38.460 0.188 0.000 1.108 132 Y HN 0.662 nan 8.280 nan 0.000 0.509 133 Q N 2.955 122.642 119.800 -0.188 0.000 2.235 133 Q HA 0.594 4.934 4.340 0.000 0.000 0.256 133 Q C -0.522 175.235 176.000 -0.405 0.000 0.951 133 Q CA -0.875 54.710 55.803 -0.364 0.000 0.890 133 Q CB 1.552 30.102 28.738 -0.313 0.000 1.279 133 Q HN 0.609 nan 8.270 nan 0.000 0.444 134 T N -0.253 113.982 114.554 -0.532 0.000 2.913 134 T HA 0.204 4.554 4.350 0.000 0.000 0.287 134 T C 0.979 175.251 174.700 -0.712 0.000 1.008 134 T CA -0.926 60.784 62.100 -0.650 0.000 1.067 134 T CB 0.812 69.166 68.868 -0.855 0.000 0.996 134 T HN 0.767 nan 8.240 nan 0.000 0.513 135 L N 1.897 122.300 121.223 -1.367 0.000 2.081 135 L HA -0.126 4.214 4.340 0.000 0.000 0.212 135 L C 2.716 179.272 176.870 -0.523 0.000 1.080 135 L CA 2.123 56.340 54.840 -1.039 0.000 0.754 135 L CB -0.737 40.477 42.059 -1.409 0.000 0.893 135 L HN 1.080 nan 8.230 nan 0.000 0.433 136 T N -3.671 110.613 114.554 -0.451 0.000 3.155 136 T HA 0.090 4.440 4.350 0.000 0.000 0.264 136 T C 1.378 175.960 174.700 -0.197 0.000 1.160 136 T CA 0.646 62.612 62.100 -0.222 0.000 1.075 136 T CB -0.088 68.735 68.868 -0.075 0.000 0.921 136 T HN 0.635 nan 8.240 nan 0.000 0.533 137 G N 0.911 109.560 108.800 -0.252 0.000 2.241 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 137 G C 0.034 174.782 174.900 -0.253 0.000 0.998 137 G CA 0.008 44.993 45.100 -0.193 0.000 0.621 137 G HN 0.649 nan 8.290 nan 0.000 0.519 138 L N 0.755 121.791 121.223 -0.311 0.000 2.485 138 L HA 0.361 4.701 4.340 0.000 0.000 0.275 138 L C 0.618 177.207 176.870 -0.469 0.000 1.207 138 L CA 0.475 55.059 54.840 -0.427 0.000 0.855 138 L CB 0.493 42.254 42.059 -0.496 0.000 1.114 138 L HN 0.102 nan 8.230 nan 0.000 0.485 139 K N 4.115 124.206 120.400 -0.514 0.000 2.507 139 K HA 0.432 4.752 4.320 0.000 0.000 0.253 139 K C -1.362 175.032 176.600 -0.343 0.000 0.969 139 K CA -0.422 55.627 56.287 -0.397 0.000 0.908 139 K CB 1.269 33.512 32.500 -0.428 0.000 1.127 139 K HN 0.168 nan 8.250 nan 0.000 0.437 140 F N 1.835 121.708 119.950 -0.129 0.000 2.408 140 F HA 0.323 4.850 4.527 -0.000 0.000 0.344 140 F C 0.318 176.189 175.800 0.118 0.000 1.112 140 F CA -0.898 57.126 58.000 0.039 0.000 1.096 140 F CB 1.253 40.336 39.000 0.138 0.000 1.129 140 F HN 0.045 nan 8.300 nan 0.000 0.486 141 V N 2.310 122.390 119.914 0.276 0.000 2.656 141 V HA 0.816 4.936 4.120 0.000 0.000 0.307 141 V C -0.377 175.860 176.094 0.238 0.000 1.051 141 V CA -1.138 61.308 62.300 0.243 0.000 0.893 141 V CB 1.555 33.459 31.823 0.135 0.000 0.999 141 V HN 0.878 nan 8.190 nan 0.000 0.426 142 A N 5.424 128.415 122.820 0.284 0.000 2.287 142 A HA 0.823 5.143 4.320 0.000 0.000 0.317 142 A C -0.719 177.000 177.584 0.224 0.000 1.220 142 A CA -0.489 51.685 52.037 0.228 0.000 0.835 142 A CB 0.589 19.721 19.000 0.221 0.000 1.180 142 A HN 0.621 nan 8.150 nan 0.000 0.500 143 I N 1.893 122.504 120.570 0.069 0.000 2.353 143 I HA 0.342 4.512 4.170 0.000 0.000 0.293 143 I C 0.259 176.397 176.117 0.035 0.000 0.992 143 I CA 0.121 61.418 61.300 -0.004 0.000 1.268 143 I CB 1.497 39.376 38.000 -0.203 0.000 1.387 143 I HN 0.511 nan 8.210 nan 0.000 0.478 144 S N 3.337 119.126 115.700 0.149 0.000 2.596 144 S HA 0.153 4.623 4.470 0.000 0.000 0.318 144 S C 1.108 175.815 174.600 0.178 0.000 1.097 144 S CA -0.557 57.734 58.200 0.151 0.000 1.080 144 S CB 1.261 64.601 63.200 0.232 0.000 0.991 144 S HN 0.756 nan 8.310 nan 0.000 0.471 145 S N 2.676 118.445 115.700 0.115 0.000 2.420 145 S HA -0.113 4.357 4.470 0.000 0.000 0.237 145 S C 1.124 175.801 174.600 0.127 0.000 1.023 145 S CA 0.995 59.272 58.200 0.128 0.000 0.991 145 S CB -0.554 62.692 63.200 0.076 0.000 0.792 145 S HN 0.786 nan 8.310 nan 0.000 0.488 146 S N 0.422 116.189 115.700 0.112 0.000 2.614 146 S HA 0.610 5.080 4.470 0.000 0.000 0.265 146 S C 0.297 174.962 174.600 0.107 0.000 1.303 146 S CA -0.689 57.565 58.200 0.090 0.000 1.000 146 S CB 1.128 64.373 63.200 0.075 0.000 0.935 146 S HN 0.220 nan 8.310 nan 0.000 0.551 147 V N 1.430 121.384 119.914 0.066 0.000 3.770 147 V HA 0.675 4.795 4.120 0.000 0.000 0.288 147 V C 0.324 176.449 176.094 0.051 0.000 1.291 147 V CA -0.956 61.369 62.300 0.040 0.000 0.948 147 V CB 1.351 33.170 31.823 -0.007 0.000 1.269 147 V HN 1.019 nan 8.190 nan 0.000 0.469 170 L N 2.329 123.569 121.223 0.027 0.000 2.362 170 L HA 0.285 4.625 4.340 0.000 0.000 0.219 170 L C 2.287 179.182 176.870 0.042 0.000 1.134 170 L CA 1.818 56.662 54.840 0.008 0.000 0.807 170 L CB -0.466 41.573 42.059 -0.034 0.000 0.927 170 L HN 0.301 nan 8.230 nan 0.000 0.447 171 A N -0.376 122.500 122.820 0.094 0.000 1.972 171 A HA -0.167 4.153 4.320 0.000 0.000 0.219 171 A C 2.176 179.869 177.584 0.181 0.000 1.169 171 A CA 1.864 53.986 52.037 0.141 0.000 0.635 171 A CB -0.704 18.442 19.000 0.243 0.000 0.810 171 A HN 0.491 nan 8.150 nan 0.000 0.446 172 I N -1.212 119.551 120.570 0.323 0.000 2.353 172 I HA -0.236 3.934 4.170 0.000 0.000 0.248 172 I C 2.649 178.834 176.117 0.114 0.000 1.119 172 I CA 1.458 63.008 61.300 0.417 0.000 1.417 172 I CB -0.345 37.860 38.000 0.341 0.000 1.078 172 I HN 0.322 nan 8.210 nan 0.000 0.421 173 Q N 1.416 121.258 119.800 0.069 0.000 2.084 173 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 173 Q C 2.191 178.185 176.000 -0.009 0.000 0.978 173 Q CA 2.012 57.837 55.803 0.037 0.000 0.844 173 Q CB -0.354 28.405 28.738 0.033 0.000 0.898 173 Q HN 0.729 nan 8.270 nan 0.000 0.426 174 I N -2.256 118.272 120.570 -0.070 0.000 2.163 174 I HA -0.181 3.989 4.170 0.000 0.000 0.243 174 I C 2.070 178.101 176.117 -0.144 0.000 1.085 174 I CA 1.778 63.020 61.300 -0.098 0.000 1.347 174 I CB -0.582 37.330 38.000 -0.147 0.000 1.044 174 I HN 0.121 nan 8.210 nan 0.000 0.408 175 A N 0.674 123.277 122.820 -0.362 0.000 1.930 175 A HA -0.194 4.126 4.320 0.000 0.000 0.217 175 A C 1.853 179.367 177.584 -0.117 0.000 1.175 175 A CA 2.030 53.854 52.037 -0.354 0.000 0.627 175 A CB -0.880 17.557 19.000 -0.939 0.000 0.815 175 A HN 0.536 nan 8.150 nan 0.000 0.443 176 D N -0.089 120.260 120.400 -0.084 0.000 2.123 176 D HA -0.124 4.516 4.640 0.000 0.000 0.196 176 D C 1.907 178.158 176.300 -0.082 0.000 0.992 176 D CA 1.305 55.245 54.000 -0.100 0.000 0.833 176 D CB -0.252 40.583 40.800 0.057 0.000 0.954 176 D HN 0.549 nan 8.370 nan 0.000 0.455 177 N N -0.888 117.860 118.700 0.079 0.000 2.106 177 N HA -0.131 4.609 4.740 0.000 0.000 0.188 177 N C 1.731 177.215 175.510 -0.044 0.000 1.029 177 N CA 0.465 53.580 53.050 0.108 0.000 0.848 177 N CB -0.142 38.449 38.487 0.174 0.000 1.007 177 N HN 0.136 nan 8.380 nan 0.000 0.423 178 F N 2.329 122.185 119.950 -0.156 0.000 2.146 178 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 178 F C 2.072 177.753 175.800 -0.198 0.000 1.096 178 F CA 0.975 58.874 58.000 -0.169 0.000 1.275 178 F CB -0.181 38.734 39.000 -0.141 0.000 1.008 178 F HN -0.062 nan 8.300 nan 0.000 0.480 179 L N -0.030 121.123 121.223 -0.116 0.000 2.072 179 L HA -0.162 4.178 4.340 0.000 0.000 0.205 179 L C 2.704 179.373 176.870 -0.334 0.000 1.079 179 L CA 1.206 55.948 54.840 -0.164 0.000 0.752 179 L CB -0.885 41.260 42.059 0.142 0.000 0.906 179 L HN 0.116 nan 8.230 nan 0.000 0.436 180 R N 1.330 121.523 120.500 -0.513 0.000 2.105 180 R HA -0.170 4.170 4.340 0.000 0.000 0.239 180 R C 2.101 178.181 176.300 -0.365 0.000 1.135 180 R CA 1.445 57.297 56.100 -0.414 0.000 0.967 180 R CB -0.063 29.745 30.300 -0.819 0.000 0.861 180 R HN 0.379 nan 8.270 nan 0.000 0.442 181 K N -0.251 119.849 120.400 -0.500 0.000 2.026 181 K HA -0.077 4.243 4.320 0.000 0.000 0.208 181 K C 2.065 178.260 176.600 -0.676 0.000 1.048 181 K CA 1.530 57.410 56.287 -0.679 0.000 0.929 181 K CB -0.089 31.963 32.500 -0.746 0.000 0.713 181 K HN 0.013 nan 8.250 nan 0.000 0.439 182 V N 0.801 120.323 119.914 -0.652 0.000 2.427 182 V HA -0.252 3.868 4.120 0.000 0.000 0.248 182 V C 2.083 177.976 176.094 -0.335 0.000 1.051 182 V CA 1.575 63.597 62.300 -0.462 0.000 1.048 182 V CB -0.608 30.968 31.823 -0.412 0.000 0.666 182 V HN 0.289 nan 8.190 nan 0.000 0.456 183 Y N 0.166 119.972 120.300 -0.824 0.000 2.181 183 Y HA -0.295 4.255 4.550 0.000 0.000 0.288 183 Y C 2.618 178.437 175.900 -0.134 0.000 1.146 183 Y CA 1.594 59.194 58.100 -0.833 0.000 1.164 183 Y CB -0.950 37.120 38.460 -0.649 0.000 0.982 183 Y HN 0.254 nan 8.280 nan 0.000 0.515 184 C N -0.211 118.936 119.300 -0.254 0.000 2.413 184 C HA -0.159 4.301 4.460 0.000 0.000 0.276 184 C C 2.732 177.661 174.990 -0.102 0.000 1.248 184 C CA 1.209 60.086 59.018 -0.235 0.000 1.742 184 C CB -1.707 25.917 27.740 -0.193 0.000 2.017 184 C HN 0.674 nan 8.230 nan 0.000 0.481 185 L N -0.026 121.141 121.223 -0.094 0.000 2.042 185 L HA -0.111 4.229 4.340 0.000 0.000 0.210 185 L C 2.267 179.246 176.870 0.181 0.000 1.076 185 L CA 2.224 57.103 54.840 0.065 0.000 0.749 185 L CB -1.360 40.746 42.059 0.078 0.000 0.893 185 L HN 0.615 nan 8.230 nan 0.000 0.432 186 Y N -0.319 119.990 120.300 0.016 0.000 2.207 186 Y HA -0.290 4.260 4.550 0.000 0.000 0.287 186 Y C 2.638 178.419 175.900 -0.198 0.000 1.156 186 Y CA 1.805 59.760 58.100 -0.241 0.000 1.182 186 Y CB -0.289 38.203 38.460 0.054 0.000 0.979 186 Y HN 0.345 nan 8.280 nan 0.000 0.521 187 S N -0.536 115.137 115.700 -0.044 0.000 2.355 187 S HA -0.178 4.292 4.470 0.000 0.000 0.222 187 S C 1.595 176.121 174.600 -0.123 0.000 1.031 187 S CA 1.446 59.544 58.200 -0.170 0.000 0.993 187 S CB -0.614 62.469 63.200 -0.195 0.000 0.859 187 S HN 0.494 nan 8.310 nan 0.000 0.453 188 D N 0.501 120.927 120.400 0.043 0.000 2.103 188 D HA 0.031 4.671 4.640 0.000 0.000 0.199 188 D C 1.746 178.070 176.300 0.040 0.000 0.978 188 D CA 1.138 55.200 54.000 0.104 0.000 0.829 188 D CB -0.340 40.669 40.800 0.348 0.000 0.981 188 D HN 0.441 nan 8.370 nan 0.000 0.464 189 Y N 0.192 120.392 120.300 -0.167 0.000 2.184 189 Y HA -0.053 4.497 4.550 -0.000 0.000 0.290 189 Y C 2.476 178.142 175.900 -0.390 0.000 1.129 189 Y CA 0.253 58.218 58.100 -0.225 0.000 1.144 189 Y CB -0.954 37.438 38.460 -0.112 0.000 0.995 189 Y HN -0.139 nan 8.280 nan 0.000 0.513 190 V N -0.446 119.159 119.914 -0.516 0.000 2.323 190 V HA -0.273 3.847 4.120 0.000 0.000 0.244 190 V C 2.315 178.132 176.094 -0.463 0.000 1.041 190 V CA 1.543 63.381 62.300 -0.769 0.000 1.025 190 V CB -0.536 30.434 31.823 -1.422 0.000 0.656 190 V HN 0.317 nan 8.190 nan 0.000 0.451 191 M N -0.349 118.985 119.600 -0.444 0.000 2.200 191 M HA -0.084 4.396 4.480 0.000 0.000 0.265 191 M C 1.964 178.184 176.300 -0.134 0.000 1.066 191 M CA 1.593 56.758 55.300 -0.224 0.000 1.127 191 M CB -1.003 31.467 32.600 -0.217 0.000 1.379 191 M HN 0.212 nan 8.290 nan 0.000 0.420 192 K N 0.159 120.460 120.400 -0.163 0.000 2.426 192 K HA 0.008 4.328 4.320 0.000 0.000 0.193 192 K C 0.171 176.692 176.600 -0.131 0.000 1.028 192 K CA 0.068 56.272 56.287 -0.139 0.000 1.047 192 K CB -0.088 32.314 32.500 -0.163 0.000 0.821 192 K HN 0.092 nan 8.250 nan 0.000 0.513 193 D N 1.158 121.482 120.400 -0.127 0.000 2.348 193 D HA 0.030 4.670 4.640 0.000 0.000 0.259 193 D C -1.862 174.417 176.300 -0.035 0.000 1.296 193 D CA -2.073 51.873 54.000 -0.089 0.000 0.931 193 D CB 1.124 41.874 40.800 -0.084 0.000 1.067 193 D HN -0.062 nan 8.370 nan 0.000 0.503 194 P HA -0.102 nan 4.420 nan 0.000 0.223 194 P C 0.576 177.861 177.300 -0.026 0.000 1.144 194 P CA 0.819 63.895 63.100 -0.040 0.000 0.783 194 P CB 0.146 31.820 31.700 -0.044 0.000 0.771 195 S N -2.624 113.070 115.700 -0.009 0.000 2.552 195 S HA 0.133 4.603 4.470 0.000 0.000 0.246 195 S C -0.246 174.393 174.600 0.066 0.000 1.019 195 S CA -0.633 57.572 58.200 0.008 0.000 1.045 195 S CB -0.945 62.257 63.200 0.002 0.000 0.784 195 S HN 0.024 nan 8.310 nan 0.000 0.453 196 Y N 2.515 122.762 120.300 -0.088 0.000 2.326 196 Y HA 0.588 5.138 4.550 -0.000 0.000 0.331 196 Y C -0.824 175.028 175.900 -0.080 0.000 0.962 196 Y CA -1.694 56.349 58.100 -0.095 0.000 1.167 196 Y CB 1.528 39.902 38.460 -0.143 0.000 1.148 196 Y HN 0.223 nan 8.280 nan 0.000 0.463 197 S N 7.563 122.945 115.700 -0.529 0.000 2.404 197 S HA 0.359 4.829 4.470 0.000 0.000 0.309 197 S C 0.220 174.244 174.600 -0.960 0.000 1.076 197 S CA -0.933 56.925 58.200 -0.569 0.000 1.095 197 S CB 0.120 63.173 63.200 -0.245 0.000 0.972 197 S HN 0.664 nan 8.310 nan 0.000 0.484 198 M N 2.622 121.636 119.600 -0.977 0.000 2.122 198 M HA -0.098 4.382 4.480 0.000 0.000 0.290 198 M C 1.054 177.214 176.300 -0.233 0.000 0.953 198 M CA 0.966 55.883 55.300 -0.638 0.000 0.996 198 M CB -0.660 31.779 32.600 -0.269 0.000 1.316 198 M HN 0.736 nan 8.290 nan 0.000 0.400 199 E N -2.050 118.157 120.200 0.012 0.000 2.670 199 E HA -0.233 4.117 4.350 0.000 0.000 0.257 199 E C -0.470 176.171 176.600 0.067 0.000 1.186 199 E CA 1.094 57.521 56.400 0.045 0.000 0.734 199 E CB -1.387 28.301 29.700 -0.020 0.000 1.325 199 E HN 0.467 nan 8.360 nan 0.000 0.426 200 M N 0.181 119.873 119.600 0.153 0.000 2.528 200 M HA 0.363 4.843 4.480 0.000 0.000 0.321 200 M C -2.074 174.387 176.300 0.269 0.000 1.153 200 M CA -2.586 52.814 55.300 0.167 0.000 0.951 200 M CB 1.117 33.772 32.600 0.092 0.000 1.705 200 M HN -0.309 nan 8.290 nan 0.000 0.451 201 P HA 0.014 nan 4.420 nan 0.000 0.271 201 P C -0.821 176.533 177.300 0.091 0.000 1.212 201 P CA 0.402 63.574 63.100 0.121 0.000 0.788 201 P CB 0.293 32.049 31.700 0.094 0.000 0.865 202 I N 1.483 122.056 120.570 0.006 0.000 2.371 202 I HA 0.321 4.491 4.170 0.000 0.000 0.282 202 I C 1.301 177.377 176.117 -0.068 0.000 1.031 202 I CA -0.362 60.837 61.300 -0.169 0.000 1.180 202 I CB 0.785 38.562 38.000 -0.373 0.000 1.336 202 I HN 0.146 nan 8.210 nan 0.000 0.467 203 R N 3.242 123.722 120.500 -0.034 0.000 3.782 203 R HA 0.186 4.526 4.340 0.000 0.000 0.291 203 R C 0.186 176.482 176.300 -0.007 0.000 1.539 203 R CA -0.123 55.984 56.100 0.011 0.000 1.345 203 R CB 0.439 30.757 30.300 0.030 0.000 1.408 203 R HN 0.566 nan 8.270 nan 0.000 0.654 204 S N -0.017 115.659 115.700 -0.040 0.000 2.475 204 S HA 0.062 4.532 4.470 0.000 0.000 0.281 204 S C 1.126 175.762 174.600 0.060 0.000 1.198 204 S CA -0.753 57.441 58.200 -0.010 0.000 1.063 204 S CB 0.965 64.135 63.200 -0.050 0.000 0.972 204 S HN 0.468 nan 8.310 nan 0.000 0.486 205 N N 4.193 122.929 118.700 0.060 0.000 2.171 205 N HA -0.093 4.647 4.740 0.000 0.000 0.184 205 N C 1.339 176.912 175.510 0.106 0.000 1.021 205 N CA 1.300 54.394 53.050 0.072 0.000 0.854 205 N CB -0.279 38.238 38.487 0.050 0.000 0.994 205 N HN 0.585 nan 8.380 nan 0.000 0.426 206 L N 0.322 121.635 121.223 0.150 0.000 2.109 206 L HA -0.005 4.335 4.340 0.000 0.000 0.207 206 L C 2.158 179.187 176.870 0.264 0.000 1.086 206 L CA 0.865 55.856 54.840 0.252 0.000 0.760 206 L CB -1.070 41.238 42.059 0.414 0.000 0.910 206 L HN 0.113 nan 8.230 nan 0.000 0.437 207 F N 0.819 120.795 119.950 0.043 0.000 2.126 207 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 207 F C 2.358 178.125 175.800 -0.055 0.000 1.096 207 F CA 1.475 59.422 58.000 -0.089 0.000 1.255 207 F CB -0.432 38.440 39.000 -0.214 0.000 0.997 207 F HN 0.234 nan 8.300 nan 0.000 0.479 208 D N -0.068 120.372 120.400 0.067 0.000 2.123 208 D HA -0.178 4.462 4.640 0.000 0.000 0.196 208 D C 1.977 178.248 176.300 -0.049 0.000 0.992 208 D CA 1.487 55.501 54.000 0.022 0.000 0.833 208 D CB -0.104 40.755 40.800 0.098 0.000 0.954 208 D HN 0.324 nan 8.370 nan 0.000 0.455 209 E N 1.044 121.230 120.200 -0.023 0.000 2.051 209 E HA -0.108 4.242 4.350 0.000 0.000 0.192 209 E C 2.042 178.580 176.600 -0.103 0.000 0.991 209 E CA 0.907 57.280 56.400 -0.045 0.000 0.799 209 E CB -0.029 29.670 29.700 -0.002 0.000 0.748 209 E HN 0.192 nan 8.360 nan 0.000 0.449 210 K N 0.064 120.366 120.400 -0.164 0.000 2.103 210 K HA -0.084 4.236 4.320 0.000 0.000 0.204 210 K C 2.171 178.627 176.600 -0.240 0.000 1.052 210 K CA 1.361 57.519 56.287 -0.215 0.000 0.945 210 K CB -0.079 32.223 32.500 -0.330 0.000 0.722 210 K HN 0.173 nan 8.250 nan 0.000 0.443 211 V N -0.748 118.964 119.914 -0.337 0.000 2.323 211 V HA -0.174 3.946 4.120 0.000 0.000 0.244 211 V C 2.011 178.027 176.094 -0.131 0.000 1.041 211 V CA 1.360 63.501 62.300 -0.265 0.000 1.025 211 V CB -0.593 31.035 31.823 -0.324 0.000 0.656 211 V HN 0.129 nan 8.190 nan 0.000 0.451 212 K N 0.358 120.654 120.400 -0.175 0.000 2.063 212 K HA -0.155 4.165 4.320 0.000 0.000 0.208 212 K C 2.396 178.867 176.600 -0.215 0.000 1.048 212 K CA 1.852 57.968 56.287 -0.285 0.000 0.928 212 K CB -0.245 32.105 32.500 -0.249 0.000 0.713 212 K HN 0.465 nan 8.250 nan 0.000 0.442 213 K N 0.242 120.562 120.400 -0.133 0.000 2.097 213 K HA -0.051 4.269 4.320 0.000 0.000 0.206 213 K C 2.119 178.692 176.600 -0.045 0.000 1.049 213 K CA 1.089 57.325 56.287 -0.086 0.000 0.933 213 K CB 0.017 32.481 32.500 -0.059 0.000 0.717 213 K HN 0.156 nan 8.250 nan 0.000 0.442 214 M N 0.586 120.175 119.600 -0.018 0.000 2.175 214 M HA -0.146 4.334 4.480 0.000 0.000 0.264 214 M C 2.218 178.667 176.300 0.247 0.000 1.063 214 M CA 1.298 56.662 55.300 0.107 0.000 1.119 214 M CB -0.098 32.515 32.600 0.022 0.000 1.377 214 M HN 0.065 nan 8.290 nan 0.000 0.415 215 V N -2.276 117.716 119.914 0.130 0.000 2.453 215 V HA -0.171 3.949 4.120 0.000 0.000 0.247 215 V C 1.589 177.634 176.094 -0.082 0.000 1.048 215 V CA 1.646 63.954 62.300 0.013 0.000 1.049 215 V CB -1.041 30.736 31.823 -0.076 0.000 0.672 215 V HN 0.446 nan 8.190 nan 0.000 0.457 216 E N 0.872 121.007 120.200 -0.109 0.000 2.107 216 E HA -0.142 4.208 4.350 0.000 0.000 0.191 216 E C 2.117 178.692 176.600 -0.042 0.000 0.982 216 E CA 1.242 57.589 56.400 -0.088 0.000 0.809 216 E CB -0.255 29.384 29.700 -0.102 0.000 0.756 216 E HN 0.622 nan 8.360 nan 0.000 0.459 217 N N 1.073 119.764 118.700 -0.015 0.000 2.084 217 N HA -0.145 4.595 4.740 0.000 0.000 0.190 217 N C 1.901 177.409 175.510 -0.004 0.000 1.030 217 N CA 0.716 53.768 53.050 0.003 0.000 0.849 217 N CB -0.275 38.228 38.487 0.027 0.000 1.012 217 N HN 0.102 nan 8.380 nan 0.000 0.423 218 L N 1.913 123.126 121.223 -0.018 0.000 2.083 218 L HA -0.068 4.272 4.340 0.000 0.000 0.209 218 L C 1.392 178.216 176.870 -0.077 0.000 1.083 218 L CA 1.274 56.072 54.840 -0.070 0.000 0.752 218 L CB -0.746 41.184 42.059 -0.214 0.000 0.899 218 L HN 0.239 nan 8.230 nan 0.000 0.433 219 Q N 0.000 119.758 119.800 -0.069 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 219 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481