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 3eob_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGYSFT GHWMNWVRQA PGKGLEWVGM DATA SEQUENCE IHPSDSETRY NQKFKDRFTI SVDKSKNTLY LQMNSLRAED TAVYYcARGI DATA SEQUENCE YFYGTTYFDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.539 176.600 -0.101 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 V N 3.537 123.294 119.914 -0.261 0.000 2.555 2 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 2 V C 0.345 176.265 176.094 -0.291 0.000 1.044 2 V CA -0.046 61.984 62.300 -0.451 0.000 1.026 2 V CB 0.914 31.985 31.823 -1.254 0.000 0.981 2 V HN 0.414 nan 8.190 nan 0.000 0.480 3 Q N 4.848 124.563 119.800 -0.142 0.000 2.375 3 Q HA 0.642 4.982 4.340 -0.000 0.000 0.271 3 Q C -1.135 174.851 176.000 -0.023 0.000 1.074 3 Q CA -0.596 55.174 55.803 -0.055 0.000 0.808 3 Q CB 3.077 31.802 28.738 -0.022 0.000 1.327 3 Q HN 0.634 nan 8.270 nan 0.000 0.441 4 L N 2.126 123.352 121.223 0.005 0.000 2.514 4 L HA 0.348 4.688 4.340 -0.000 0.000 0.257 4 L C -0.657 176.235 176.870 0.036 0.000 1.101 4 L CA -0.526 54.323 54.840 0.015 0.000 0.911 4 L CB 1.643 43.709 42.059 0.012 0.000 1.162 4 L HN 0.264 nan 8.230 nan 0.000 0.477 5 V N 1.285 121.214 119.914 0.026 0.000 2.785 5 V HA 0.406 4.526 4.120 -0.000 0.000 0.300 5 V C 0.127 176.258 176.094 0.061 0.000 1.062 5 V CA -0.454 61.873 62.300 0.046 0.000 1.029 5 V CB 1.756 33.597 31.823 0.029 0.000 1.024 5 V HN 0.615 nan 8.190 nan 0.000 0.477 6 E N 2.065 122.324 120.200 0.098 0.000 2.314 6 E HA 0.713 5.062 4.350 -0.000 0.000 0.272 6 E C -1.027 175.651 176.600 0.129 0.000 0.884 6 E CA -0.689 55.799 56.400 0.148 0.000 0.753 6 E CB 2.335 32.164 29.700 0.215 0.000 1.213 6 E HN 0.765 nan 8.360 nan 0.000 0.432 7 S N -0.200 115.582 115.700 0.137 0.000 2.656 7 S HA 0.795 5.265 4.470 -0.000 0.000 0.273 7 S C 0.509 175.158 174.600 0.082 0.000 1.168 7 S CA -0.193 58.060 58.200 0.089 0.000 0.817 7 S CB 1.621 64.857 63.200 0.060 0.000 1.146 7 S HN 1.105 nan 8.310 nan 0.000 0.475 8 G N -0.739 108.083 108.800 0.037 0.000 2.168 8 G HA2 0.127 4.087 3.960 -0.000 0.000 0.197 8 G HA3 0.127 4.087 3.960 -0.000 0.000 0.197 8 G C 0.537 175.422 174.900 -0.024 0.000 0.997 8 G CA 0.009 45.112 45.100 0.006 0.000 0.658 8 G HN 1.437 nan 8.290 nan 0.000 0.513 9 G N -0.730 108.066 108.800 -0.007 0.000 2.504 9 G HA2 0.885 4.845 3.960 -0.000 0.000 0.288 9 G HA3 0.885 4.845 3.960 -0.000 0.000 0.288 9 G C 0.575 175.455 174.900 -0.034 0.000 1.182 9 G CA 0.717 45.806 45.100 -0.018 0.000 0.894 9 G HN 1.685 nan 8.290 nan 0.000 0.521 10 G N -1.015 107.762 108.800 -0.039 0.000 2.368 10 G HA2 0.346 4.306 3.960 -0.000 0.000 0.269 10 G HA3 0.346 4.306 3.960 -0.000 0.000 0.269 10 G C -1.461 173.408 174.900 -0.052 0.000 1.291 10 G CA -0.647 44.423 45.100 -0.050 0.000 0.903 10 G HN 0.972 nan 8.290 nan 0.000 0.483 11 L N 0.807 122.002 121.223 -0.045 0.000 2.350 11 L HA 0.856 5.196 4.340 -0.000 0.000 0.275 11 L C -0.357 176.506 176.870 -0.012 0.000 1.099 11 L CA -0.429 54.395 54.840 -0.026 0.000 0.808 11 L CB 0.890 42.960 42.059 0.018 0.000 1.149 11 L HN 1.080 nan 8.230 nan 0.000 0.442 12 V N 4.915 124.829 119.914 -0.000 0.000 2.924 12 V HA 0.305 4.425 4.120 -0.000 0.000 0.300 12 V C -0.803 175.296 176.094 0.008 0.000 1.227 12 V CA -0.777 61.517 62.300 -0.010 0.000 0.954 12 V CB 2.376 34.173 31.823 -0.044 0.000 1.055 12 V HN 0.850 nan 8.190 nan 0.000 0.429 13 Q N 5.825 125.627 119.800 0.004 0.000 2.304 13 Q HA 0.358 4.698 4.340 -0.000 0.000 0.260 13 Q C -2.431 173.567 176.000 -0.004 0.000 0.965 13 Q CA -1.758 54.052 55.803 0.011 0.000 0.898 13 Q CB 0.976 29.717 28.738 0.006 0.000 1.196 13 Q HN 0.529 nan 8.270 nan 0.000 0.402 14 P HA -0.063 nan 4.420 nan 0.000 0.266 14 P C 0.667 177.955 177.300 -0.019 0.000 1.186 14 P CA 1.111 64.209 63.100 -0.003 0.000 0.767 14 P CB 0.405 32.111 31.700 0.010 0.000 0.820 15 G N 1.006 109.786 108.800 -0.034 0.000 2.184 15 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.264 15 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.264 15 G C 0.636 175.504 174.900 -0.054 0.000 0.975 15 G CA 0.059 45.134 45.100 -0.042 0.000 0.642 15 G HN 0.904 nan 8.290 nan 0.000 0.536 16 G N -0.945 107.821 108.800 -0.056 0.000 2.568 16 G HA2 0.739 4.699 3.960 -0.000 0.000 0.293 16 G HA3 0.739 4.699 3.960 -0.000 0.000 0.293 16 G C -0.142 174.700 174.900 -0.097 0.000 1.347 16 G CA 0.542 45.603 45.100 -0.065 0.000 1.039 16 G HN 1.003 nan 8.290 nan 0.000 0.523 17 S N -1.594 114.046 115.700 -0.100 0.000 2.627 17 S HA 0.738 5.208 4.470 -0.000 0.000 0.283 17 S C -1.414 173.108 174.600 -0.130 0.000 1.127 17 S CA -0.443 57.678 58.200 -0.133 0.000 0.863 17 S CB 1.939 65.062 63.200 -0.127 0.000 1.121 17 S HN 0.864 nan 8.310 nan 0.000 0.479 18 L N 1.117 122.242 121.223 -0.163 0.000 2.545 18 L HA 0.626 4.966 4.340 -0.000 0.000 0.258 18 L C -1.449 175.310 176.870 -0.184 0.000 0.942 18 L CA -0.319 54.427 54.840 -0.157 0.000 0.855 18 L CB 1.918 43.882 42.059 -0.159 0.000 1.374 18 L HN 0.743 nan 8.230 nan 0.000 0.411 19 R N 4.112 124.520 120.500 -0.155 0.000 2.439 19 R HA 0.722 5.062 4.340 -0.000 0.000 0.310 19 R C -1.616 174.622 176.300 -0.104 0.000 0.955 19 R CA -0.633 55.375 56.100 -0.153 0.000 0.853 19 R CB 1.080 31.283 30.300 -0.162 0.000 1.171 19 R HN 0.773 nan 8.270 nan 0.000 0.449 20 L N 2.238 123.381 121.223 -0.134 0.000 2.360 20 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 20 L C 0.029 177.005 176.870 0.177 0.000 1.057 20 L CA -0.533 54.277 54.840 -0.050 0.000 0.803 20 L CB 1.972 43.894 42.059 -0.228 0.000 1.207 20 L HN 0.625 nan 8.230 nan 0.000 0.445 21 S N -0.065 115.799 115.700 0.273 0.000 2.648 21 S HA 0.575 5.044 4.470 -0.000 0.000 0.305 21 S C -1.081 173.729 174.600 0.350 0.000 1.094 21 S CA -0.627 57.779 58.200 0.344 0.000 0.983 21 S CB 2.044 65.387 63.200 0.239 0.000 1.101 21 S HN 0.697 nan 8.310 nan 0.000 0.514 22 c N 2.372 121.085 118.600 0.189 0.000 2.892 22 c HA 0.705 5.275 4.570 -0.000 0.000 0.360 22 c C -0.308 173.743 174.090 -0.066 0.000 1.054 22 c CA -0.461 55.899 56.329 0.051 0.000 1.326 22 c CB -1.097 41.352 42.510 -0.101 0.000 1.806 22 c HN 0.986 nan 8.230 nan 0.000 0.490 23 A N 4.397 127.179 122.820 -0.065 0.000 2.276 23 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 23 A C 0.314 177.831 177.584 -0.113 0.000 1.235 23 A CA 0.271 52.227 52.037 -0.136 0.000 0.867 23 A CB 0.532 19.473 19.000 -0.097 0.000 1.137 23 A HN 1.815 nan 8.150 nan 0.000 0.527 24 A N 2.719 125.432 122.820 -0.179 0.000 2.305 24 A HA 0.784 5.104 4.320 -0.000 0.000 0.322 24 A C 0.199 177.734 177.584 -0.082 0.000 1.187 24 A CA -0.326 51.696 52.037 -0.024 0.000 0.825 24 A CB 0.789 19.905 19.000 0.194 0.000 1.164 24 A HN 0.884 nan 8.150 nan 0.000 0.498 25 S N -0.411 115.306 115.700 0.029 0.000 2.618 25 S HA 0.750 5.220 4.470 -0.000 0.000 0.277 25 S C 0.572 175.224 174.600 0.086 0.000 1.138 25 S CA 0.215 58.412 58.200 -0.004 0.000 0.844 25 S CB 1.818 64.996 63.200 -0.037 0.000 1.127 25 S HN 2.344 nan 8.310 nan 0.000 0.474 26 G N 0.581 109.411 108.800 0.050 0.000 2.141 26 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.231 26 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.231 26 G C -0.343 174.655 174.900 0.164 0.000 0.984 26 G CA 0.788 45.925 45.100 0.062 0.000 0.660 26 G HN 1.503 nan 8.290 nan 0.000 0.525 27 Y N -2.754 117.501 120.300 -0.076 0.000 2.702 27 Y HA 0.686 5.236 4.550 -0.000 0.000 0.336 27 Y C -0.000 175.908 175.900 0.015 0.000 1.203 27 Y CA -0.639 57.431 58.100 -0.049 0.000 1.072 27 Y CB 0.591 38.976 38.460 -0.126 0.000 1.327 27 Y HN 0.561 nan 8.280 nan 0.000 0.456 28 S N 3.203 118.863 115.700 -0.067 0.000 2.898 28 S HA 0.003 4.473 4.470 -0.000 0.000 0.324 28 S C 0.932 175.359 174.600 -0.288 0.000 1.171 28 S CA 0.050 58.183 58.200 -0.112 0.000 1.288 28 S CB -1.233 61.987 63.200 0.033 0.000 1.490 28 S HN 0.700 nan 8.310 nan 0.000 0.570 29 F N 4.275 123.834 119.950 -0.652 0.000 2.082 29 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 29 F C 2.464 178.056 175.800 -0.347 0.000 1.091 29 F CA 2.141 59.743 58.000 -0.664 0.000 1.230 29 F CB -0.541 38.187 39.000 -0.454 0.000 0.983 29 F HN 0.653 nan 8.300 nan 0.000 0.485 30 T N -2.211 112.200 114.554 -0.238 0.000 3.400 30 T HA 0.128 4.478 4.350 -0.000 0.000 0.254 30 T C 1.487 176.059 174.700 -0.213 0.000 1.153 30 T CA 0.443 62.367 62.100 -0.294 0.000 1.012 30 T CB -0.545 68.257 68.868 -0.109 0.000 0.994 30 T HN 0.388 nan 8.240 nan 0.000 0.555 31 G N -0.403 108.301 108.800 -0.160 0.000 2.762 31 G HA2 0.266 4.225 3.960 -0.000 0.000 0.209 31 G HA3 0.266 4.225 3.960 -0.000 0.000 0.209 31 G C -0.107 174.686 174.900 -0.177 0.000 1.134 31 G CA -0.372 44.708 45.100 -0.035 0.000 0.781 31 G HN 0.573 nan 8.290 nan 0.000 0.528 32 H N -1.917 116.994 119.070 -0.265 0.000 2.690 32 H HA 0.471 5.027 4.556 -0.000 0.000 0.368 32 H C -1.083 173.960 175.328 -0.474 0.000 1.150 32 H CA -1.292 54.623 56.048 -0.221 0.000 1.174 32 H CB 0.950 30.719 29.762 0.012 0.000 1.684 32 H HN 0.192 nan 8.280 nan 0.000 0.538 33 W N 2.155 123.279 121.300 -0.293 0.000 2.148 33 W HA 0.249 4.909 4.660 -0.000 0.000 0.347 33 W C -0.173 176.225 176.519 -0.202 0.000 1.288 33 W CA 0.010 57.179 57.345 -0.294 0.000 1.252 33 W CB 0.436 29.808 29.460 -0.148 0.000 1.156 33 W HN 0.190 nan 8.180 nan 0.000 0.580 34 M N 2.994 122.631 119.600 0.060 0.000 2.321 34 M HA 0.303 4.783 4.480 -0.000 0.000 0.315 34 M C -0.487 175.812 176.300 -0.001 0.000 1.052 34 M CA -0.864 54.409 55.300 -0.046 0.000 0.936 34 M CB 1.233 33.741 32.600 -0.153 0.000 1.639 34 M HN 0.467 nan 8.290 nan 0.000 0.433 35 N N 1.146 119.789 118.700 -0.095 0.000 2.531 35 N HA 0.583 5.323 4.740 -0.000 0.000 0.290 35 N C -1.569 173.751 175.510 -0.317 0.000 1.257 35 N CA -0.390 52.648 53.050 -0.020 0.000 0.863 35 N CB 2.066 40.666 38.487 0.188 0.000 1.320 35 N HN 0.578 nan 8.380 nan 0.000 0.538 36 W N 0.534 121.726 121.300 -0.180 0.000 2.884 36 W HA 0.437 5.097 4.660 -0.000 0.000 0.336 36 W C -1.122 175.241 176.519 -0.261 0.000 1.038 36 W CA -0.570 56.659 57.345 -0.194 0.000 1.247 36 W CB 1.378 30.759 29.460 -0.133 0.000 1.351 36 W HN 0.007 nan 8.180 nan 0.000 0.446 37 V N 4.639 124.578 119.914 0.041 0.000 2.495 37 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 37 V C 0.041 176.212 176.094 0.127 0.000 1.031 37 V CA -1.102 61.218 62.300 0.033 0.000 0.871 37 V CB 1.559 33.371 31.823 -0.020 0.000 0.988 37 V HN 0.579 nan 8.190 nan 0.000 0.432 38 R N 3.260 123.716 120.500 -0.072 0.000 2.902 38 R HA 0.834 5.174 4.340 -0.000 0.000 0.258 38 R C -0.981 175.258 176.300 -0.102 0.000 1.071 38 R CA -0.970 54.934 56.100 -0.326 0.000 1.024 38 R CB 2.069 31.822 30.300 -0.911 0.000 1.184 38 R HN 0.606 nan 8.270 nan 0.000 0.492 39 Q N 0.746 120.445 119.800 -0.169 0.000 2.374 39 Q HA 0.379 4.719 4.340 -0.000 0.000 0.250 39 Q C -1.544 174.431 176.000 -0.041 0.000 0.918 39 Q CA -0.496 55.298 55.803 -0.015 0.000 0.778 39 Q CB 2.209 31.013 28.738 0.110 0.000 1.328 39 Q HN 0.843 nan 8.270 nan 0.000 0.445 40 A N 4.954 127.774 122.820 0.001 0.000 2.488 40 A HA 0.422 4.742 4.320 -0.000 0.000 0.249 40 A C -2.251 175.354 177.584 0.035 0.000 1.083 40 A CA -0.920 51.132 52.037 0.025 0.000 0.768 40 A CB -0.244 18.788 19.000 0.054 0.000 1.017 40 A HN 0.518 nan 8.150 nan 0.000 0.496 41 P HA -0.066 nan 4.420 nan 0.000 0.261 41 P C 1.043 178.372 177.300 0.048 0.000 1.140 41 P CA 2.258 65.383 63.100 0.042 0.000 0.757 41 P CB 0.154 31.884 31.700 0.051 0.000 0.735 42 G N 2.059 110.888 108.800 0.048 0.000 2.422 42 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.301 42 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.301 42 G C -0.103 174.826 174.900 0.048 0.000 0.981 42 G CA 0.549 45.677 45.100 0.047 0.000 0.994 42 G HN 0.581 nan 8.290 nan 0.000 0.514 43 K N -1.226 119.205 120.400 0.051 0.000 2.495 43 K HA 0.649 4.969 4.320 -0.000 0.000 0.268 43 K C 0.880 177.518 176.600 0.063 0.000 1.008 43 K CA -0.631 55.689 56.287 0.055 0.000 0.882 43 K CB 1.231 33.765 32.500 0.057 0.000 1.443 43 K HN 0.286 nan 8.250 nan 0.000 0.447 44 G N 0.595 109.436 108.800 0.068 0.000 2.716 44 G HA2 0.223 4.183 3.960 -0.000 0.000 0.251 44 G HA3 0.223 4.183 3.960 -0.000 0.000 0.251 44 G C -0.127 174.836 174.900 0.105 0.000 1.224 44 G CA -0.487 44.661 45.100 0.082 0.000 0.891 44 G HN 0.312 nan 8.290 nan 0.000 0.561 45 L N -0.720 120.581 121.223 0.131 0.000 2.439 45 L HA 0.573 4.913 4.340 -0.000 0.000 0.259 45 L C 0.350 177.330 176.870 0.184 0.000 1.129 45 L CA -0.259 54.688 54.840 0.178 0.000 0.803 45 L CB 1.070 43.272 42.059 0.238 0.000 1.161 45 L HN 0.509 nan 8.230 nan 0.000 0.462 46 E N -0.036 120.275 120.200 0.184 0.000 2.347 46 E HA 0.131 4.481 4.350 -0.000 0.000 0.285 46 E C -1.955 174.716 176.600 0.118 0.000 0.925 46 E CA -0.651 55.854 56.400 0.175 0.000 0.779 46 E CB 2.011 31.802 29.700 0.152 0.000 1.233 46 E HN 0.403 nan 8.360 nan 0.000 0.414 47 W N 5.035 126.343 121.300 0.012 0.000 2.287 47 W HA 0.283 4.943 4.660 -0.000 0.000 0.313 47 W C -0.128 176.250 176.519 -0.236 0.000 1.267 47 W CA -0.154 57.170 57.345 -0.036 0.000 1.201 47 W CB 0.908 30.432 29.460 0.107 0.000 1.196 47 W HN 0.376 nan 8.180 nan 0.000 0.536 48 V N 5.185 124.536 119.914 -0.938 0.000 2.391 48 V HA 0.488 4.608 4.120 -0.000 0.000 0.237 48 V C 1.069 176.433 176.094 -1.217 0.000 1.046 48 V CA 1.396 63.023 62.300 -1.122 0.000 1.053 48 V CB -0.724 30.614 31.823 -0.809 0.000 0.704 48 V HN 0.775 nan 8.190 nan 0.000 0.475 49 G N -0.380 107.638 108.800 -1.303 0.000 2.490 49 G HA2 0.603 4.563 3.960 -0.000 0.000 0.308 49 G HA3 0.603 4.563 3.960 -0.000 0.000 0.308 49 G C -1.435 173.309 174.900 -0.259 0.000 1.286 49 G CA -0.299 44.117 45.100 -1.141 0.000 0.825 49 G HN 0.322 nan 8.290 nan 0.000 0.479 50 M N -0.967 118.673 119.600 0.066 0.000 2.520 50 M HA 0.886 5.366 4.480 -0.000 0.000 0.283 50 M C -1.596 174.855 176.300 0.253 0.000 1.237 50 M CA -1.007 54.467 55.300 0.290 0.000 0.885 50 M CB 2.662 35.536 32.600 0.457 0.000 1.727 50 M HN 0.865 nan 8.290 nan 0.000 0.468 51 I N 0.561 121.301 120.570 0.283 0.000 2.802 51 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 51 I C -1.806 174.337 176.117 0.044 0.000 1.176 51 I CA -0.274 61.139 61.300 0.189 0.000 1.025 51 I CB 2.454 40.497 38.000 0.072 0.000 1.243 51 I HN 0.907 nan 8.210 nan 0.000 0.424 52 H N 7.693 126.567 119.070 -0.326 0.000 2.638 52 H HA 0.427 4.983 4.556 -0.000 0.000 0.303 52 H C -2.341 172.686 175.328 -0.501 0.000 1.034 52 H CA -1.969 53.630 56.048 -0.749 0.000 1.225 52 H CB 1.963 30.787 29.762 -1.562 0.000 1.394 52 H HN 0.434 nan 8.280 nan 0.000 0.477 53 P HA -0.291 nan 4.420 nan 0.000 0.222 53 P C 1.716 178.905 177.300 -0.185 0.000 1.157 53 P CA 2.732 65.574 63.100 -0.429 0.000 0.905 53 P CB 0.216 31.351 31.700 -0.942 0.000 0.792 54 S N -0.933 114.691 115.700 -0.126 0.000 2.387 54 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 54 S C 1.224 175.785 174.600 -0.064 0.000 1.035 54 S CA 1.865 60.027 58.200 -0.063 0.000 1.014 54 S CB -1.009 62.161 63.200 -0.049 0.000 0.836 54 S HN 0.292 nan 8.310 nan 0.000 0.466 55 D N -1.893 118.459 120.400 -0.080 0.000 2.497 55 D HA 0.229 4.869 4.640 -0.000 0.000 0.256 55 D C 0.276 176.548 176.300 -0.046 0.000 1.273 55 D CA 0.459 54.418 54.000 -0.068 0.000 0.812 55 D CB -0.396 40.347 40.800 -0.096 0.000 1.190 55 D HN 0.249 nan 8.370 nan 0.000 0.524 56 S N -0.283 115.386 115.700 -0.052 0.000 3.382 56 S HA -0.243 4.227 4.470 -0.000 0.000 0.293 56 S C 0.268 174.875 174.600 0.012 0.000 1.262 56 S CA 0.636 58.828 58.200 -0.013 0.000 0.969 56 S CB -2.020 61.197 63.200 0.028 0.000 1.136 56 S HN 0.614 nan 8.310 nan 0.000 0.635 57 E N 2.511 122.697 120.200 -0.023 0.000 2.491 57 E HA 0.183 4.532 4.350 -0.000 0.000 0.250 57 E C 0.623 177.331 176.600 0.180 0.000 1.061 57 E CA 0.825 57.263 56.400 0.064 0.000 0.942 57 E CB 0.320 30.043 29.700 0.037 0.000 0.957 57 E HN 0.529 nan 8.360 nan 0.000 0.480 58 T N 2.259 116.908 114.554 0.158 0.000 2.885 58 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 58 T C -0.270 174.482 174.700 0.087 0.000 1.019 58 T CA -1.078 61.083 62.100 0.102 0.000 1.010 58 T CB 1.798 70.633 68.868 -0.055 0.000 1.022 58 T HN 0.408 nan 8.240 nan 0.000 0.466 59 R N 2.108 122.626 120.500 0.030 0.000 2.473 59 R HA 0.441 4.781 4.340 -0.000 0.000 0.303 59 R C -1.465 174.809 176.300 -0.043 0.000 1.002 59 R CA -0.674 55.492 56.100 0.109 0.000 0.884 59 R CB 0.906 31.344 30.300 0.231 0.000 1.173 59 R HN 0.735 nan 8.270 nan 0.000 0.464 60 Y N 1.314 121.645 120.300 0.052 0.000 2.334 60 Y HA 0.221 4.771 4.550 -0.000 0.000 0.325 60 Y C 0.819 176.663 175.900 -0.093 0.000 1.308 60 Y CA -0.486 57.552 58.100 -0.103 0.000 1.389 60 Y CB 0.688 39.145 38.460 -0.005 0.000 1.328 60 Y HN 0.489 nan 8.280 nan 0.000 0.532 61 N N 1.557 120.247 118.700 -0.016 0.000 2.462 61 N HA 0.038 4.778 4.740 -0.000 0.000 0.242 61 N C 0.720 176.376 175.510 0.244 0.000 1.010 61 N CA -0.305 52.836 53.050 0.151 0.000 0.939 61 N CB 0.689 39.253 38.487 0.128 0.000 1.127 61 N HN 0.750 nan 8.380 nan 0.000 0.509 62 Q N 3.116 123.040 119.800 0.207 0.000 2.274 62 Q HA -0.392 3.948 4.340 -0.000 0.000 0.217 62 Q C 1.302 177.355 176.000 0.087 0.000 1.008 62 Q CA 2.110 57.997 55.803 0.140 0.000 0.925 62 Q CB -0.211 28.591 28.738 0.107 0.000 0.957 62 Q HN 0.637 nan 8.270 nan 0.000 0.416 63 K N -0.064 120.381 120.400 0.074 0.000 2.059 63 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 63 K C 1.231 177.678 176.600 -0.255 0.000 1.050 63 K CA 1.984 58.194 56.287 -0.128 0.000 0.927 63 K CB -0.164 32.197 32.500 -0.231 0.000 0.714 63 K HN 0.402 nan 8.250 nan 0.000 0.447 64 F N 0.548 120.490 119.950 -0.013 0.000 2.776 64 F HA 0.187 4.714 4.527 -0.000 0.000 0.300 64 F C 1.995 177.824 175.800 0.049 0.000 1.116 64 F CA 0.116 58.113 58.000 -0.004 0.000 1.375 64 F CB 0.018 38.808 39.000 -0.349 0.000 1.109 64 F HN -0.014 nan 8.300 nan 0.000 0.585 65 K N 0.907 121.347 120.400 0.066 0.000 2.103 65 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 65 K C 1.648 178.136 176.600 -0.186 0.000 1.048 65 K CA 1.863 57.978 56.287 -0.287 0.000 0.930 65 K CB -0.176 32.182 32.500 -0.237 0.000 0.716 65 K HN 0.174 nan 8.250 nan 0.000 0.444 66 D N 0.271 120.643 120.400 -0.047 0.000 2.120 66 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 66 D C 1.815 178.097 176.300 -0.029 0.000 0.994 66 D CA 1.510 55.488 54.000 -0.038 0.000 0.838 66 D CB 0.027 40.815 40.800 -0.020 0.000 0.976 66 D HN 0.291 nan 8.370 nan 0.000 0.447 67 R N -0.988 119.531 120.500 0.031 0.000 2.317 67 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 67 R C 0.065 176.208 176.300 -0.262 0.000 0.914 67 R CA -0.119 55.912 56.100 -0.116 0.000 1.060 67 R CB 0.318 30.505 30.300 -0.188 0.000 1.015 67 R HN 0.080 nan 8.270 nan 0.000 0.498 68 F N -0.222 119.713 119.950 -0.025 0.000 2.523 68 F HA 0.411 4.938 4.527 -0.000 0.000 0.329 68 F C 0.310 176.102 175.800 -0.013 0.000 1.061 68 F CA -0.631 57.369 58.000 0.000 0.000 0.967 68 F CB 2.043 41.108 39.000 0.107 0.000 1.218 68 F HN -0.323 nan 8.300 nan 0.000 0.480 69 T N 2.800 117.491 114.554 0.229 0.000 3.071 69 T HA 0.563 4.913 4.350 -0.000 0.000 0.311 69 T C -0.839 174.010 174.700 0.249 0.000 1.042 69 T CA -0.482 61.763 62.100 0.241 0.000 1.028 69 T CB 1.057 69.984 68.868 0.099 0.000 1.068 69 T HN 0.313 nan 8.240 nan 0.000 0.451 70 I N 2.991 123.774 120.570 0.355 0.000 2.354 70 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 70 I C 0.363 176.622 176.117 0.236 0.000 0.989 70 I CA -0.613 60.831 61.300 0.241 0.000 1.188 70 I CB 1.615 39.715 38.000 0.166 0.000 1.342 70 I HN 0.707 nan 8.210 nan 0.000 0.457 71 S N 4.786 120.649 115.700 0.271 0.000 2.627 71 S HA 0.820 5.290 4.470 -0.000 0.000 0.283 71 S C -0.910 173.851 174.600 0.269 0.000 1.127 71 S CA -0.802 57.551 58.200 0.255 0.000 0.863 71 S CB 2.476 65.835 63.200 0.266 0.000 1.121 71 S HN 0.401 nan 8.310 nan 0.000 0.479 72 V N 0.100 120.135 119.914 0.201 0.000 3.141 72 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 72 V C -1.706 174.468 176.094 0.132 0.000 1.157 72 V CA -0.668 61.715 62.300 0.139 0.000 1.041 72 V CB 2.125 34.012 31.823 0.106 0.000 1.071 72 V HN 1.100 nan 8.190 nan 0.000 0.441 73 D N 2.368 122.808 120.400 0.067 0.000 2.328 73 D HA 0.286 4.926 4.640 -0.000 0.000 0.243 73 D C 0.471 176.786 176.300 0.025 0.000 1.324 73 D CA -0.363 53.672 54.000 0.058 0.000 0.966 73 D CB 1.441 42.276 40.800 0.058 0.000 1.324 73 D HN 0.548 nan 8.370 nan 0.000 0.549 74 K N 0.412 120.865 120.400 0.088 0.000 2.074 74 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 74 K C 1.898 178.490 176.600 -0.014 0.000 1.048 74 K CA 1.218 57.561 56.287 0.093 0.000 0.926 74 K CB 0.004 32.553 32.500 0.082 0.000 0.713 74 K HN 0.201 nan 8.250 nan 0.000 0.444 75 S N 1.262 116.952 115.700 -0.017 0.000 2.368 75 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 75 S C 1.563 176.112 174.600 -0.086 0.000 1.044 75 S CA 1.641 59.819 58.200 -0.037 0.000 1.062 75 S CB -0.045 63.146 63.200 -0.015 0.000 0.931 75 S HN 0.263 nan 8.310 nan 0.000 0.440 76 K N 0.497 120.830 120.400 -0.112 0.000 2.444 76 K HA 0.203 4.522 4.320 -0.000 0.000 0.193 76 K C 0.022 176.432 176.600 -0.317 0.000 1.024 76 K CA 0.191 56.381 56.287 -0.163 0.000 1.077 76 K CB -0.092 32.342 32.500 -0.110 0.000 0.833 76 K HN 0.342 nan 8.250 nan 0.000 0.517 77 N N 1.695 120.113 118.700 -0.471 0.000 2.671 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.261 77 N C -1.563 173.334 175.510 -1.022 0.000 1.053 77 N CA 1.046 53.464 53.050 -1.053 0.000 0.732 77 N CB -0.941 37.082 38.487 -0.774 0.000 0.887 77 N HN 0.130 nan 8.380 nan 0.000 0.546 78 T N 0.059 114.144 114.554 -0.781 0.000 2.916 78 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 78 T C -0.923 173.541 174.700 -0.393 0.000 1.119 78 T CA -0.658 61.120 62.100 -0.536 0.000 1.008 78 T CB 2.204 70.787 68.868 -0.474 0.000 1.129 78 T HN 0.203 nan 8.240 nan 0.000 0.480 79 L N 2.485 123.542 121.223 -0.277 0.000 2.365 79 L HA 0.717 5.057 4.340 -0.000 0.000 0.273 79 L C -1.930 174.983 176.870 0.073 0.000 1.000 79 L CA -0.652 54.166 54.840 -0.037 0.000 0.819 79 L CB 1.015 43.125 42.059 0.085 0.000 1.284 79 L HN 0.723 nan 8.230 nan 0.000 0.418 80 Y N 4.846 125.374 120.300 0.380 0.000 2.485 80 Y HA 0.688 5.238 4.550 -0.000 0.000 0.345 80 Y C -0.782 175.208 175.900 0.150 0.000 0.998 80 Y CA -1.084 57.176 58.100 0.266 0.000 1.059 80 Y CB 2.159 40.688 38.460 0.115 0.000 1.234 80 Y HN 0.548 nan 8.280 nan 0.000 0.461 81 L N 3.396 124.579 121.223 -0.067 0.000 2.372 81 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 81 L C -1.010 175.682 176.870 -0.297 0.000 0.989 81 L CA -0.758 53.773 54.840 -0.515 0.000 0.841 81 L CB 1.485 42.570 42.059 -1.625 0.000 1.225 81 L HN 0.684 nan 8.230 nan 0.000 0.414 82 Q N 4.563 124.280 119.800 -0.137 0.000 2.256 82 Q HA 0.710 5.050 4.340 -0.000 0.000 0.254 82 Q C -1.362 174.521 176.000 -0.196 0.000 0.916 82 Q CA 0.137 55.854 55.803 -0.143 0.000 0.932 82 Q CB 1.310 30.000 28.738 -0.080 0.000 1.207 82 Q HN 0.757 nan 8.270 nan 0.000 0.426 83 M N 3.615 123.040 119.600 -0.293 0.000 2.326 83 M HA 0.534 5.013 4.480 -0.000 0.000 0.306 83 M C -1.000 175.069 176.300 -0.385 0.000 1.054 83 M CA -0.661 54.347 55.300 -0.487 0.000 0.922 83 M CB 2.009 34.293 32.600 -0.526 0.000 1.632 83 M HN 0.563 nan 8.290 nan 0.000 0.436 84 N N 0.282 118.728 118.700 -0.423 0.000 2.321 84 N HA 0.424 5.164 4.740 -0.000 0.000 0.290 84 N C -0.735 174.627 175.510 -0.247 0.000 1.212 84 N CA -0.498 52.391 53.050 -0.268 0.000 0.767 84 N CB 2.023 40.392 38.487 -0.196 0.000 1.494 84 N HN 0.722 nan 8.380 nan 0.000 0.479 85 S N -0.049 115.554 115.700 -0.161 0.000 3.559 85 S HA -0.177 4.292 4.470 -0.000 0.000 0.369 85 S C 0.328 174.854 174.600 -0.124 0.000 0.987 85 S CA 0.196 58.325 58.200 -0.119 0.000 1.187 85 S CB -1.571 61.567 63.200 -0.103 0.000 0.914 85 S HN 0.388 nan 8.310 nan 0.000 0.480 86 L N 1.152 122.295 121.223 -0.132 0.000 2.483 86 L HA 0.293 4.633 4.340 -0.000 0.000 0.276 86 L C 1.005 177.852 176.870 -0.038 0.000 1.213 86 L CA 0.402 55.181 54.840 -0.102 0.000 0.843 86 L CB 0.348 42.348 42.059 -0.099 0.000 1.107 86 L HN 0.557 nan 8.230 nan 0.000 0.487 87 R N 2.105 122.606 120.500 0.003 0.000 2.867 87 R HA 0.651 4.991 4.340 -0.000 0.000 0.268 87 R C 0.455 176.787 176.300 0.053 0.000 1.014 87 R CA -0.204 55.910 56.100 0.023 0.000 0.946 87 R CB 1.305 31.617 30.300 0.021 0.000 1.208 87 R HN 0.520 nan 8.270 nan 0.000 0.477 88 A N 1.260 124.112 122.820 0.053 0.000 1.940 88 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 88 A C 1.723 179.358 177.584 0.084 0.000 1.190 88 A CA 2.191 54.269 52.037 0.068 0.000 0.647 88 A CB -1.059 17.978 19.000 0.061 0.000 0.821 88 A HN 0.921 nan 8.150 nan 0.000 0.457 89 E N -0.749 119.500 120.200 0.082 0.000 2.515 89 E HA -0.127 4.223 4.350 -0.000 0.000 0.201 89 E C 0.049 176.734 176.600 0.142 0.000 1.071 89 E CA 0.972 57.430 56.400 0.097 0.000 0.880 89 E CB -0.212 29.535 29.700 0.079 0.000 0.828 89 E HN 0.498 nan 8.360 nan 0.000 0.540 90 D N 1.006 121.509 120.400 0.172 0.000 2.328 90 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 90 D C -0.246 176.224 176.300 0.282 0.000 1.072 90 D CA 0.294 54.462 54.000 0.281 0.000 0.850 90 D CB 0.403 41.385 40.800 0.304 0.000 0.922 90 D HN 0.013 nan 8.370 nan 0.000 0.516 91 T N 1.557 116.219 114.554 0.180 0.000 2.840 91 T HA 0.477 4.827 4.350 -0.000 0.000 0.276 91 T C 0.222 174.995 174.700 0.121 0.000 0.912 91 T CA -0.079 62.112 62.100 0.151 0.000 1.116 91 T CB 0.399 69.328 68.868 0.101 0.000 0.895 91 T HN 0.089 nan 8.240 nan 0.000 0.570 92 A N 3.234 126.136 122.820 0.138 0.000 2.535 92 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 92 A C -1.026 176.515 177.584 -0.071 0.000 1.248 92 A CA -0.692 51.323 52.037 -0.038 0.000 0.686 92 A CB 1.167 20.034 19.000 -0.222 0.000 1.315 92 A HN 0.456 nan 8.150 nan 0.000 0.460 93 V N 1.203 120.982 119.914 -0.224 0.000 2.328 93 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 93 V C -1.333 174.471 176.094 -0.483 0.000 1.021 93 V CA -0.218 61.922 62.300 -0.267 0.000 0.838 93 V CB 0.072 31.702 31.823 -0.320 0.000 0.999 93 V HN 0.609 nan 8.190 nan 0.000 0.447 94 Y N 4.423 124.608 120.300 -0.191 0.000 2.316 94 Y HA 0.513 5.063 4.550 -0.000 0.000 0.331 94 Y C -0.060 175.816 175.900 -0.040 0.000 1.083 94 Y CA -0.198 57.869 58.100 -0.055 0.000 1.206 94 Y CB 0.741 39.224 38.460 0.037 0.000 1.195 94 Y HN 0.522 nan 8.280 nan 0.000 0.497 95 Y N 1.354 121.871 120.300 0.362 0.000 2.485 95 Y HA 0.532 5.082 4.550 -0.000 0.000 0.345 95 Y C -0.262 175.672 175.900 0.057 0.000 0.998 95 Y CA -1.304 56.951 58.100 0.259 0.000 1.059 95 Y CB 1.504 40.143 38.460 0.299 0.000 1.234 95 Y HN 0.650 nan 8.280 nan 0.000 0.461 96 c N 0.982 119.535 118.600 -0.079 0.000 2.322 96 c HA 0.987 5.557 4.570 -0.000 0.000 0.324 96 c C -0.044 173.748 174.090 -0.497 0.000 1.284 96 c CA -0.746 55.159 56.329 -0.706 0.000 1.606 96 c CB -0.349 41.452 42.510 -1.183 0.000 2.251 96 c HN 0.933 nan 8.230 nan 0.000 0.502 97 A N 3.762 126.172 122.820 -0.685 0.000 2.413 97 A HA 0.869 5.188 4.320 -0.000 0.000 0.307 97 A C -0.434 176.912 177.584 -0.396 0.000 1.087 97 A CA -0.755 50.842 52.037 -0.733 0.000 0.750 97 A CB 1.095 19.105 19.000 -1.649 0.000 1.296 97 A HN 0.991 nan 8.150 nan 0.000 0.423 98 R N 0.472 120.854 120.500 -0.197 0.000 2.404 98 R HA 0.548 4.888 4.340 -0.000 0.000 0.291 98 R C 0.136 176.474 176.300 0.064 0.000 1.025 98 R CA 0.191 56.256 56.100 -0.058 0.000 0.991 98 R CB 1.299 31.530 30.300 -0.115 0.000 1.053 98 R HN 0.915 nan 8.270 nan 0.000 0.479 99 G N 2.735 111.591 108.800 0.094 0.000 2.498 99 G HA2 0.513 4.473 3.960 -0.000 0.000 0.312 99 G HA3 0.513 4.473 3.960 -0.000 0.000 0.312 99 G C -1.345 173.485 174.900 -0.116 0.000 1.230 99 G CA -0.616 44.488 45.100 0.007 0.000 0.968 99 G HN 0.389 nan 8.290 nan 0.000 0.481 100 I N 1.057 121.366 120.570 -0.435 0.000 2.328 100 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 100 I C 0.135 175.934 176.117 -0.531 0.000 1.012 100 I CA -1.091 59.874 61.300 -0.558 0.000 1.195 100 I CB 1.347 38.903 38.000 -0.740 0.000 1.350 100 I HN 0.599 nan 8.210 nan 0.000 0.464 101 Y N 5.704 125.656 120.300 -0.581 0.000 2.529 101 Y HA 0.006 4.556 4.550 -0.000 0.000 0.290 101 Y C 1.556 177.274 175.900 -0.303 0.000 1.177 101 Y CA 0.663 58.493 58.100 -0.451 0.000 1.305 101 Y CB -0.056 38.185 38.460 -0.364 0.000 1.047 101 Y HN 0.508 nan 8.280 nan 0.000 0.522 102 F N -0.749 119.088 119.950 -0.188 0.000 2.095 102 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 102 F C 0.353 175.746 175.800 -0.679 0.000 1.104 102 F CA 1.021 58.758 58.000 -0.439 0.000 1.232 102 F CB -1.221 37.431 39.000 -0.579 0.000 0.987 102 F HN -0.131 nan 8.300 nan 0.000 0.475 103 Y N -0.733 119.646 120.300 0.132 0.000 2.352 103 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 103 Y C 1.028 176.903 175.900 -0.041 0.000 0.992 103 Y CA -0.790 57.352 58.100 0.070 0.000 1.100 103 Y CB 1.042 39.600 38.460 0.164 0.000 1.192 103 Y HN 0.248 nan 8.280 nan 0.000 0.458 104 G N 1.810 110.624 108.800 0.023 0.000 2.602 104 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.310 104 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.310 104 G C 0.925 175.687 174.900 -0.232 0.000 1.183 104 G CA 1.367 46.422 45.100 -0.074 0.000 0.979 104 G HN 0.861 nan 8.290 nan 0.000 0.545 105 T N -3.406 110.997 114.554 -0.252 0.000 3.587 105 T HA 0.564 4.914 4.350 -0.000 0.000 0.221 105 T C 0.755 175.191 174.700 -0.439 0.000 0.921 105 T CA 1.596 63.451 62.100 -0.409 0.000 1.426 105 T CB 0.479 69.137 68.868 -0.350 0.000 1.340 105 T HN 1.488 nan 8.240 nan 0.000 0.423 106 T N 1.468 115.790 114.554 -0.388 0.000 2.942 106 T HA 0.576 4.926 4.350 -0.000 0.000 0.327 106 T C -2.165 172.229 174.700 -0.511 0.000 1.360 106 T CA -0.866 60.962 62.100 -0.452 0.000 1.055 106 T CB 1.830 70.428 68.868 -0.449 0.000 1.261 106 T HN 0.657 nan 8.240 nan 0.000 0.485 107 Y N 0.025 120.018 120.300 -0.511 0.000 2.470 107 Y HA 0.790 5.340 4.550 -0.000 0.000 0.341 107 Y C -1.552 174.008 175.900 -0.566 0.000 1.021 107 Y CA -2.439 55.258 58.100 -0.671 0.000 1.025 107 Y CB 0.411 38.683 38.460 -0.314 0.000 1.266 107 Y HN 0.568 nan 8.280 nan 0.000 0.448 108 F N 3.377 123.414 119.950 0.146 0.000 2.456 108 F HA 0.265 4.792 4.527 -0.000 0.000 0.358 108 F C 0.947 176.900 175.800 0.256 0.000 1.095 108 F CA -0.360 57.658 58.000 0.031 0.000 1.216 108 F CB 0.883 39.689 39.000 -0.324 0.000 1.125 108 F HN 0.715 nan 8.300 nan 0.000 0.549 109 D N 0.979 121.538 120.400 0.264 0.000 2.431 109 D HA -0.018 4.622 4.640 -0.000 0.000 0.227 109 D C -0.336 175.925 176.300 -0.065 0.000 1.030 109 D CA 0.537 54.614 54.000 0.129 0.000 0.897 109 D CB -0.059 40.769 40.800 0.047 0.000 1.058 109 D HN 0.389 nan 8.370 nan 0.000 0.500 110 Y N -0.553 119.837 120.300 0.150 0.000 2.376 110 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 110 Y C -0.633 175.327 175.900 0.099 0.000 0.965 110 Y CA -1.079 57.084 58.100 0.105 0.000 1.078 110 Y CB 1.385 39.789 38.460 -0.093 0.000 1.193 110 Y HN -0.185 nan 8.280 nan 0.000 0.452 111 W N 0.700 122.053 121.300 0.088 0.000 2.958 111 W HA 0.763 5.422 4.660 -0.000 0.000 0.339 111 W C 0.164 176.694 176.519 0.018 0.000 1.174 111 W CA -1.110 56.227 57.345 -0.014 0.000 1.064 111 W CB 1.070 30.453 29.460 -0.128 0.000 1.471 111 W HN 0.637 nan 8.180 nan 0.000 0.599 112 G N 0.290 109.270 108.800 0.299 0.000 2.471 112 G HA2 0.335 4.295 3.960 -0.000 0.000 0.332 112 G HA3 0.335 4.295 3.960 -0.000 0.000 0.332 112 G C 0.409 175.505 174.900 0.327 0.000 1.176 112 G CA -0.432 44.813 45.100 0.242 0.000 0.949 112 G HN 0.420 nan 8.290 nan 0.000 0.488 113 Q N 0.183 120.131 119.800 0.248 0.000 2.135 113 Q HA 0.170 4.510 4.340 -0.000 0.000 0.204 113 Q C 0.895 177.139 176.000 0.406 0.000 0.981 113 Q CA 1.545 57.501 55.803 0.254 0.000 0.856 113 Q CB -0.564 28.269 28.738 0.158 0.000 0.902 113 Q HN 1.992 nan 8.270 nan 0.000 0.425 114 G N -0.207 108.805 108.800 0.354 0.000 2.576 114 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 114 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 114 G C -1.152 173.782 174.900 0.057 0.000 1.242 114 G CA -0.180 45.021 45.100 0.168 0.000 0.819 114 G HN 0.440 nan 8.290 nan 0.000 0.655 115 T N 0.392 114.957 114.554 0.018 0.000 2.900 115 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 115 T C -0.403 174.322 174.700 0.042 0.000 1.044 115 T CA -0.527 61.605 62.100 0.054 0.000 0.995 115 T CB 1.475 70.405 68.868 0.104 0.000 1.072 115 T HN 1.107 nan 8.240 nan 0.000 0.473 116 L N 4.513 125.756 121.223 0.033 0.000 2.309 116 L HA 0.791 5.130 4.340 -0.000 0.000 0.282 116 L C -1.095 175.809 176.870 0.057 0.000 1.036 116 L CA -0.743 54.120 54.840 0.038 0.000 0.806 116 L CB 1.423 43.478 42.059 -0.007 0.000 1.220 116 L HN 0.474 nan 8.230 nan 0.000 0.429 117 V N 3.189 123.170 119.914 0.113 0.000 2.349 117 V HA 0.279 4.399 4.120 -0.000 0.000 0.284 117 V C -0.193 175.934 176.094 0.056 0.000 1.014 117 V CA -0.494 61.847 62.300 0.068 0.000 0.826 117 V CB 1.535 33.400 31.823 0.069 0.000 1.009 117 V HN 0.767 nan 8.190 nan 0.000 0.431 118 T N 4.488 119.038 114.554 -0.007 0.000 2.811 118 T HA 0.314 4.664 4.350 -0.000 0.000 0.309 118 T C 0.079 174.781 174.700 0.002 0.000 1.005 118 T CA -0.267 61.818 62.100 -0.025 0.000 0.955 118 T CB 0.909 69.690 68.868 -0.144 0.000 0.970 118 T HN 0.313 nan 8.240 nan 0.000 0.496 119 V N 3.898 123.837 119.914 0.042 0.000 2.356 119 V HA 0.500 4.620 4.120 -0.000 0.000 0.258 119 V C 0.469 176.612 176.094 0.082 0.000 1.065 119 V CA -0.166 62.164 62.300 0.050 0.000 0.935 119 V CB 0.254 32.108 31.823 0.053 0.000 1.061 119 V HN 0.887 nan 8.190 nan 0.000 0.484 120 S N 2.929 118.692 115.700 0.105 0.000 2.579 120 S HA 0.428 4.898 4.470 -0.000 0.000 0.272 120 S C 0.692 175.377 174.600 0.141 0.000 1.141 120 S CA 0.018 58.315 58.200 0.161 0.000 0.843 120 S CB 2.226 65.614 63.200 0.313 0.000 1.122 120 S HN 0.775 nan 8.310 nan 0.000 0.468 121 S N 1.294 117.063 115.700 0.114 0.000 2.710 121 S HA 0.556 5.026 4.470 -0.000 0.000 0.224 121 S C 0.519 175.160 174.600 0.068 0.000 0.948 121 S CA -0.036 58.208 58.200 0.073 0.000 0.949 121 S CB -0.302 62.923 63.200 0.041 0.000 0.778 121 S HN 0.951 nan 8.310 nan 0.000 0.498 122 A N 1.070 123.965 122.820 0.124 0.000 2.288 122 A HA 0.842 5.162 4.320 -0.000 0.000 0.328 122 A C 0.114 177.795 177.584 0.162 0.000 1.123 122 A CA -0.706 51.375 52.037 0.073 0.000 0.861 122 A CB 1.084 20.018 19.000 -0.110 0.000 1.272 122 A HN 0.313 nan 8.150 nan 0.000 0.490 123 S N -0.055 115.718 115.700 0.122 0.000 2.638 123 S HA 0.595 5.065 4.470 -0.000 0.000 0.298 123 S C 0.530 175.277 174.600 0.246 0.000 1.111 123 S CA -0.104 58.187 58.200 0.151 0.000 1.027 123 S CB 1.321 64.572 63.200 0.085 0.000 1.064 123 S HN 1.059 nan 8.310 nan 0.000 0.525 124 T N 0.345 115.034 114.554 0.225 0.000 2.724 124 T HA 0.317 4.667 4.350 -0.000 0.000 0.324 124 T C -0.352 174.506 174.700 0.263 0.000 1.071 124 T CA -0.256 62.007 62.100 0.271 0.000 1.061 124 T CB 0.111 69.075 68.868 0.161 0.000 0.990 124 T HN 0.407 nan 8.240 nan 0.000 0.543 125 K N 0.498 121.099 120.400 0.336 0.000 2.606 125 K HA 0.369 4.689 4.320 -0.000 0.000 0.259 125 K C -0.041 176.755 176.600 0.326 0.000 1.001 125 K CA -0.346 56.104 56.287 0.272 0.000 0.881 125 K CB 1.654 34.297 32.500 0.238 0.000 1.288 125 K HN 1.064 nan 8.250 nan 0.000 0.452 126 G N 4.587 113.532 108.800 0.241 0.000 2.491 126 G HA2 0.253 4.213 3.960 -0.000 0.000 0.242 126 G HA3 0.253 4.213 3.960 -0.000 0.000 0.242 126 G C -2.283 172.697 174.900 0.134 0.000 1.266 126 G CA -0.567 44.672 45.100 0.231 0.000 0.844 126 G HN 0.347 nan 8.290 nan 0.000 0.571 127 P HA 0.277 nan 4.420 nan 0.000 0.279 127 P C -0.604 176.651 177.300 -0.075 0.000 1.252 127 P CA -0.441 62.635 63.100 -0.039 0.000 0.811 127 P CB 1.695 33.235 31.700 -0.268 0.000 1.035 128 S N 0.477 116.113 115.700 -0.105 0.000 2.449 128 S HA 0.356 4.826 4.470 -0.000 0.000 0.310 128 S C -0.259 174.016 174.600 -0.541 0.000 1.096 128 S CA -0.587 57.406 58.200 -0.345 0.000 1.095 128 S CB 0.784 63.783 63.200 -0.335 0.000 1.007 128 S HN 0.182 nan 8.310 nan 0.000 0.474 129 V N 5.325 124.892 119.914 -0.578 0.000 2.294 129 V HA 0.438 4.558 4.120 -0.000 0.000 0.272 129 V C -0.867 174.936 176.094 -0.485 0.000 1.027 129 V CA -0.461 61.587 62.300 -0.421 0.000 0.823 129 V CB -0.436 31.240 31.823 -0.244 0.000 1.030 129 V HN 0.720 nan 8.190 nan 0.000 0.457 130 F N 6.452 126.417 119.950 0.026 0.000 2.425 130 F HA 0.625 5.152 4.527 -0.000 0.000 0.331 130 F C -1.942 173.892 175.800 0.057 0.000 1.085 130 F CA -2.793 55.231 58.000 0.039 0.000 1.028 130 F CB 1.510 40.536 39.000 0.043 0.000 1.177 130 F HN 0.265 nan 8.300 nan 0.000 0.487 131 P HA 0.258 nan 4.420 nan 0.000 0.290 131 P C -0.836 176.579 177.300 0.191 0.000 1.276 131 P CA -0.303 62.915 63.100 0.197 0.000 0.808 131 P CB 1.684 33.482 31.700 0.163 0.000 0.966 132 L N 2.426 123.767 121.223 0.197 0.000 2.556 132 L HA 0.336 4.676 4.340 -0.000 0.000 0.245 132 L C 1.111 178.060 176.870 0.132 0.000 1.174 132 L CA -0.738 54.195 54.840 0.155 0.000 1.117 132 L CB -0.115 42.042 42.059 0.164 0.000 1.409 132 L HN 0.417 nan 8.230 nan 0.000 0.411 133 A N 3.269 126.160 122.820 0.118 0.000 2.586 133 A HA 0.244 4.564 4.320 -0.000 0.000 0.231 133 A C -1.811 175.818 177.584 0.076 0.000 1.055 133 A CA -0.612 51.486 52.037 0.102 0.000 0.756 133 A CB -0.498 18.555 19.000 0.088 0.000 0.988 133 A HN 0.367 nan 8.150 nan 0.000 0.509 134 P HA 0.090 nan 4.420 nan 0.000 0.272 134 P C 0.146 177.470 177.300 0.040 0.000 1.240 134 P CA -0.270 62.859 63.100 0.048 0.000 0.791 134 P CB 0.429 32.161 31.700 0.053 0.000 0.978 135 S N 0.725 116.442 115.700 0.029 0.000 2.563 135 S HA 0.031 4.500 4.470 -0.000 0.000 0.294 135 S C 0.820 175.435 174.600 0.024 0.000 1.279 135 S CA -0.161 58.053 58.200 0.023 0.000 1.069 135 S CB -0.413 62.797 63.200 0.017 0.000 0.828 135 S HN 0.577 nan 8.310 nan 0.000 0.497 143 T N 0.033 114.587 114.554 0.000 0.000 3.041 143 T HA 0.769 5.118 4.350 -0.000 0.000 0.321 143 T C -0.211 174.484 174.700 -0.008 0.000 1.184 143 T CA 0.015 62.111 62.100 -0.007 0.000 1.050 143 T CB 2.066 70.927 68.868 -0.012 0.000 1.159 143 T HN 1.135 nan 8.240 nan 0.000 0.469 144 A N 1.723 124.534 122.820 -0.015 0.000 2.330 144 A HA 0.992 5.312 4.320 -0.000 0.000 0.329 144 A C -0.449 177.108 177.584 -0.045 0.000 1.135 144 A CA -0.842 51.186 52.037 -0.015 0.000 0.817 144 A CB 1.157 20.158 19.000 0.003 0.000 1.269 144 A HN 1.176 nan 8.150 nan 0.000 0.469 145 A N 0.661 123.461 122.820 -0.035 0.000 2.355 145 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 145 A C -0.867 176.688 177.584 -0.048 0.000 1.094 145 A CA -0.456 51.548 52.037 -0.055 0.000 0.764 145 A CB 0.609 19.601 19.000 -0.013 0.000 1.230 145 A HN 1.940 nan 8.150 nan 0.000 0.448 146 L N -0.111 121.047 121.223 -0.108 0.000 2.472 146 L HA 1.032 5.372 4.340 -0.000 0.000 0.260 146 L C -0.059 176.778 176.870 -0.055 0.000 0.963 146 L CA -0.129 54.678 54.840 -0.055 0.000 0.829 146 L CB 1.563 43.588 42.059 -0.057 0.000 1.348 146 L HN 0.993 nan 8.230 nan 0.000 0.408 147 G N -0.405 108.490 108.800 0.158 0.000 3.021 147 G HA2 0.657 4.617 3.960 -0.000 0.000 0.290 147 G HA3 0.657 4.617 3.960 -0.000 0.000 0.290 147 G C -1.768 173.449 174.900 0.529 0.000 1.291 147 G CA -0.696 44.641 45.100 0.395 0.000 0.834 147 G HN 0.759 nan 8.290 nan 0.000 0.564 148 c N -0.227 118.642 118.600 0.449 0.000 2.397 148 c HA 0.565 5.135 4.570 -0.000 0.000 0.325 148 c C -0.491 173.711 174.090 0.187 0.000 1.201 148 c CA -0.498 55.960 56.329 0.214 0.000 1.377 148 c CB 0.386 42.869 42.510 -0.044 0.000 2.038 148 c HN 0.644 nan 8.230 nan 0.000 0.457 149 L N 5.917 127.261 121.223 0.200 0.000 2.315 149 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 149 L C -0.164 176.835 176.870 0.215 0.000 1.088 149 L CA 0.279 55.256 54.840 0.229 0.000 0.899 149 L CB 0.506 42.728 42.059 0.273 0.000 1.277 149 L HN 0.533 nan 8.230 nan 0.000 0.431 150 V N 5.354 125.348 119.914 0.133 0.000 2.425 150 V HA 0.136 4.256 4.120 -0.000 0.000 0.276 150 V C 0.641 176.864 176.094 0.214 0.000 1.017 150 V CA 0.001 62.342 62.300 0.068 0.000 1.062 150 V CB -0.072 31.723 31.823 -0.047 0.000 0.997 150 V HN 0.624 nan 8.190 nan 0.000 0.476 151 K N 2.945 123.492 120.400 0.245 0.000 2.208 151 K HA 0.307 4.626 4.320 -0.000 0.000 0.247 151 K C -0.577 176.211 176.600 0.314 0.000 0.953 151 K CA -0.806 55.681 56.287 0.333 0.000 0.837 151 K CB 1.163 33.947 32.500 0.472 0.000 1.131 151 K HN 0.750 nan 8.250 nan 0.000 0.431 152 D N 2.197 122.758 120.400 0.269 0.000 3.898 152 D HA -0.255 4.385 4.640 -0.000 0.000 0.217 152 D C -0.962 175.511 176.300 0.288 0.000 1.023 152 D CA 1.492 55.612 54.000 0.201 0.000 1.163 152 D CB -0.729 40.161 40.800 0.149 0.000 0.753 152 D HN 0.491 nan 8.370 nan 0.000 0.386 153 Y N -0.254 120.120 120.300 0.123 0.000 2.656 153 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 153 Y C -1.807 174.294 175.900 0.335 0.000 1.179 153 Y CA -1.619 56.541 58.100 0.099 0.000 1.050 153 Y CB 1.455 39.811 38.460 -0.174 0.000 1.308 153 Y HN 0.146 nan 8.280 nan 0.000 0.456 154 F N 3.029 123.136 119.950 0.262 0.000 2.651 154 F HA 0.647 5.174 4.527 -0.000 0.000 0.327 154 F C -3.051 172.963 175.800 0.357 0.000 1.133 154 F CA -1.686 56.464 58.000 0.250 0.000 1.076 154 F CB 2.308 41.398 39.000 0.150 0.000 1.315 154 F HN 0.458 nan 8.300 nan 0.000 0.499 155 P HA 0.384 nan 4.420 nan 0.000 0.338 155 P C -1.027 176.283 177.300 0.016 0.000 1.273 155 P CA -0.281 62.568 63.100 -0.419 0.000 0.778 155 P CB 1.489 32.777 31.700 -0.687 0.000 1.452 156 E N -0.118 119.959 120.200 -0.206 0.000 2.342 156 E HA 0.352 4.702 4.350 -0.000 0.000 0.257 156 E C -1.878 174.737 176.600 0.024 0.000 1.150 156 E CA -1.368 55.000 56.400 -0.054 0.000 0.926 156 E CB 0.047 29.553 29.700 -0.324 0.000 1.074 156 E HN 0.444 nan 8.360 nan 0.000 0.449 157 P HA 0.323 nan 4.420 nan 0.000 0.310 157 P C -1.306 176.050 177.300 0.093 0.000 1.292 157 P CA -0.591 62.559 63.100 0.083 0.000 0.861 157 P CB 1.372 33.086 31.700 0.024 0.000 1.337 158 V N -3.505 116.405 119.914 -0.007 0.000 2.709 158 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 158 V C -0.340 175.716 176.094 -0.064 0.000 1.062 158 V CA -0.704 61.532 62.300 -0.108 0.000 0.901 158 V CB 0.992 32.580 31.823 -0.392 0.000 1.003 158 V HN 0.704 nan 8.190 nan 0.000 0.425 159 T N 1.141 115.662 114.554 -0.055 0.000 2.770 159 T HA 0.751 5.101 4.350 -0.000 0.000 0.297 159 T C -0.409 174.246 174.700 -0.075 0.000 0.997 159 T CA -0.590 61.485 62.100 -0.042 0.000 0.949 159 T CB 0.932 69.788 68.868 -0.021 0.000 0.941 159 T HN 0.879 nan 8.240 nan 0.000 0.457 160 V N 3.736 123.604 119.914 -0.077 0.000 2.459 160 V HA 0.804 4.924 4.120 -0.000 0.000 0.295 160 V C 0.165 176.191 176.094 -0.114 0.000 1.029 160 V CA -0.790 61.426 62.300 -0.141 0.000 0.874 160 V CB 1.322 33.056 31.823 -0.148 0.000 0.985 160 V HN 1.177 nan 8.190 nan 0.000 0.438 161 S N 2.661 118.253 115.700 -0.179 0.000 2.540 161 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 161 S C -1.582 172.936 174.600 -0.137 0.000 1.123 161 S CA -0.875 57.289 58.200 -0.060 0.000 0.907 161 S CB 1.241 64.440 63.200 -0.001 0.000 1.081 161 S HN 0.508 nan 8.310 nan 0.000 0.476 162 W N 1.249 122.552 121.300 0.006 0.000 2.449 162 W HA 0.522 5.182 4.660 -0.000 0.000 0.331 162 W C 0.303 176.849 176.519 0.044 0.000 1.119 162 W CA -0.296 57.067 57.345 0.030 0.000 1.240 162 W CB 0.063 29.540 29.460 0.028 0.000 1.251 162 W HN 0.859 nan 8.180 nan 0.000 0.576 163 N N 1.278 120.152 118.700 0.291 0.000 2.707 163 N HA -0.252 4.488 4.740 -0.000 0.000 0.253 163 N C -0.044 175.535 175.510 0.116 0.000 0.998 163 N CA 1.483 54.646 53.050 0.189 0.000 0.751 163 N CB -1.640 36.978 38.487 0.218 0.000 0.920 163 N HN 0.502 nan 8.380 nan 0.000 0.539 164 S N -2.084 113.663 115.700 0.077 0.000 3.631 164 S HA -0.095 4.375 4.470 -0.000 0.000 0.366 164 S C 1.396 176.029 174.600 0.054 0.000 0.993 164 S CA 1.611 59.838 58.200 0.045 0.000 1.167 164 S CB -1.563 61.656 63.200 0.032 0.000 0.909 164 S HN 1.554 nan 8.310 nan 0.000 0.478 165 G N -0.156 108.689 108.800 0.075 0.000 2.189 165 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.267 165 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.267 165 G C 0.521 175.464 174.900 0.072 0.000 0.975 165 G CA 0.569 45.712 45.100 0.071 0.000 0.644 165 G HN 1.932 nan 8.290 nan 0.000 0.537 166 A N -0.698 122.172 122.820 0.084 0.000 2.416 166 A HA 0.663 4.983 4.320 -0.000 0.000 0.252 166 A C 0.418 178.055 177.584 0.088 0.000 1.353 166 A CA 1.072 53.153 52.037 0.074 0.000 0.996 166 A CB -0.019 19.024 19.000 0.071 0.000 0.961 166 A HN 1.555 nan 8.150 nan 0.000 0.523 167 L N -0.855 120.423 121.223 0.092 0.000 2.845 167 L HA 0.307 4.647 4.340 -0.000 0.000 0.253 167 L C 0.453 177.348 176.870 0.042 0.000 0.959 167 L CA 0.734 55.612 54.840 0.064 0.000 1.001 167 L CB 0.750 42.865 42.059 0.094 0.000 1.374 167 L HN 0.215 nan 8.230 nan 0.000 0.469 168 T N -1.860 112.693 114.554 -0.001 0.000 2.959 168 T HA 0.266 4.616 4.350 -0.000 0.000 0.254 168 T C 0.676 175.327 174.700 -0.083 0.000 1.003 168 T CA 0.368 62.455 62.100 -0.022 0.000 0.950 168 T CB 0.093 68.956 68.868 -0.009 0.000 1.090 168 T HN 0.435 nan 8.240 nan 0.000 0.503 169 S N 1.495 117.144 115.700 -0.086 0.000 2.516 169 S HA 0.476 4.946 4.470 -0.000 0.000 0.282 169 S C 1.440 175.930 174.600 -0.184 0.000 1.286 169 S CA 0.349 58.480 58.200 -0.114 0.000 1.066 169 S CB 0.191 63.344 63.200 -0.078 0.000 0.884 169 S HN 1.034 nan 8.310 nan 0.000 0.491 170 G N 2.197 110.860 108.800 -0.230 0.000 2.179 170 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 170 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 170 G C 0.012 174.631 174.900 -0.469 0.000 1.010 170 G CA 0.059 44.970 45.100 -0.316 0.000 0.736 170 G HN 0.687 nan 8.290 nan 0.000 0.513 171 V N 2.143 121.782 119.914 -0.458 0.000 2.383 171 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 171 V C 0.110 175.921 176.094 -0.471 0.000 1.036 171 V CA -0.737 61.345 62.300 -0.364 0.000 0.889 171 V CB 1.280 33.017 31.823 -0.143 0.000 0.985 171 V HN 0.368 nan 8.190 nan 0.000 0.459 172 H N 2.675 121.654 119.070 -0.150 0.000 2.792 172 H HA 0.303 4.859 4.556 -0.000 0.000 0.298 172 H C -0.190 174.922 175.328 -0.360 0.000 1.042 172 H CA -0.408 55.436 56.048 -0.339 0.000 1.300 172 H CB 1.514 30.962 29.762 -0.523 0.000 1.431 172 H HN 0.486 nan 8.280 nan 0.000 0.496 173 T N 5.212 119.686 114.554 -0.134 0.000 2.794 173 T HA 0.179 4.529 4.350 -0.000 0.000 0.304 173 T C 0.532 175.188 174.700 -0.073 0.000 0.973 173 T CA -0.359 61.732 62.100 -0.016 0.000 0.972 173 T CB -0.515 68.378 68.868 0.041 0.000 0.952 173 T HN 0.200 nan 8.240 nan 0.000 0.509 174 F N 4.305 124.336 119.950 0.136 0.000 2.471 174 F HA 0.281 4.808 4.527 -0.000 0.000 0.353 174 F C -1.502 174.362 175.800 0.107 0.000 1.113 174 F CA -2.187 55.879 58.000 0.111 0.000 1.262 174 F CB -0.022 39.037 39.000 0.100 0.000 1.146 174 F HN 0.342 nan 8.300 nan 0.000 0.578 175 P HA 0.067 nan 4.420 nan 0.000 0.267 175 P C -0.957 176.474 177.300 0.219 0.000 1.200 175 P CA -0.191 63.025 63.100 0.194 0.000 0.772 175 P CB 0.483 32.280 31.700 0.163 0.000 0.855 176 A N 2.708 125.649 122.820 0.201 0.000 2.440 176 A HA 0.316 4.636 4.320 -0.000 0.000 0.251 176 A C -0.153 177.587 177.584 0.260 0.000 1.089 176 A CA -0.190 51.999 52.037 0.253 0.000 0.779 176 A CB 0.055 19.209 19.000 0.256 0.000 1.022 176 A HN 0.444 nan 8.150 nan 0.000 0.492 177 V N 4.580 124.630 119.914 0.228 0.000 2.398 177 V HA 0.484 4.603 4.120 -0.000 0.000 0.286 177 V C -0.599 175.552 176.094 0.096 0.000 1.026 177 V CA -0.781 61.612 62.300 0.155 0.000 0.868 177 V CB 1.269 33.144 31.823 0.087 0.000 0.982 177 V HN 0.847 nan 8.190 nan 0.000 0.443 178 L N 8.024 129.256 121.223 0.015 0.000 2.281 178 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 178 L C 0.369 177.142 176.870 -0.161 0.000 1.074 178 L CA 0.480 55.162 54.840 -0.264 0.000 0.817 178 L CB 1.191 43.053 42.059 -0.329 0.000 1.168 178 L HN 0.845 nan 8.230 nan 0.000 0.434 179 Q N 2.236 121.929 119.800 -0.177 0.000 2.166 179 Q HA 0.372 4.712 4.340 -0.000 0.000 0.226 179 Q C 0.841 176.767 176.000 -0.124 0.000 0.989 179 Q CA -0.097 55.639 55.803 -0.111 0.000 0.966 179 Q CB 0.591 29.281 28.738 -0.079 0.000 1.173 179 Q HN 0.680 nan 8.270 nan 0.000 0.509 180 S N 0.250 115.897 115.700 -0.088 0.000 2.419 180 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 180 S C 1.673 176.210 174.600 -0.104 0.000 1.019 180 S CA 1.364 59.514 58.200 -0.084 0.000 0.982 180 S CB -0.700 62.464 63.200 -0.060 0.000 0.789 180 S HN 0.706 nan 8.310 nan 0.000 0.490 181 S N 0.898 116.532 115.700 -0.110 0.000 2.881 181 S HA 0.406 4.876 4.470 -0.000 0.000 0.228 181 S C 1.533 176.019 174.600 -0.190 0.000 0.965 181 S CA 0.200 58.327 58.200 -0.122 0.000 0.998 181 S CB -1.110 62.036 63.200 -0.090 0.000 0.795 181 S HN 1.201 nan 8.310 nan 0.000 0.518 182 G N 0.490 109.153 108.800 -0.228 0.000 2.200 182 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.268 182 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.268 182 G C -0.021 174.611 174.900 -0.446 0.000 0.986 182 G CA 1.031 45.928 45.100 -0.338 0.000 0.677 182 G HN 0.595 nan 8.290 nan 0.000 0.532 183 L N -1.676 119.354 121.223 -0.321 0.000 2.313 183 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 183 L C 0.562 177.215 176.870 -0.361 0.000 1.010 183 L CA -1.592 53.117 54.840 -0.218 0.000 0.814 183 L CB 1.085 43.090 42.059 -0.091 0.000 1.304 183 L HN 0.065 nan 8.230 nan 0.000 0.441 184 Y N -0.538 119.592 120.300 -0.284 0.000 2.496 184 Y HA 0.586 5.135 4.550 -0.000 0.000 0.325 184 Y C 0.358 176.093 175.900 -0.276 0.000 1.271 184 Y CA -0.314 57.527 58.100 -0.431 0.000 1.368 184 Y CB 1.807 39.739 38.460 -0.880 0.000 1.415 184 Y HN 0.420 nan 8.280 nan 0.000 0.527 185 S N 1.143 116.940 115.700 0.161 0.000 2.561 185 S HA 0.522 4.992 4.470 -0.000 0.000 0.292 185 S C -2.306 172.483 174.600 0.315 0.000 1.107 185 S CA -0.717 57.669 58.200 0.311 0.000 0.969 185 S CB -0.061 63.248 63.200 0.181 0.000 1.150 185 S HN 0.584 nan 8.310 nan 0.000 0.451 186 L N 2.343 123.782 121.223 0.360 0.000 2.422 186 L HA 0.995 5.335 4.340 -0.000 0.000 0.264 186 L C -0.467 176.547 176.870 0.239 0.000 0.984 186 L CA -0.600 54.409 54.840 0.281 0.000 0.819 186 L CB 1.904 44.134 42.059 0.286 0.000 1.330 186 L HN 0.455 nan 8.230 nan 0.000 0.410 187 S N 0.531 116.390 115.700 0.265 0.000 2.456 187 S HA 0.657 5.127 4.470 -0.000 0.000 0.316 187 S C -0.118 174.711 174.600 0.381 0.000 1.089 187 S CA -0.480 57.887 58.200 0.278 0.000 1.101 187 S CB 1.225 64.562 63.200 0.230 0.000 0.995 187 S HN 0.866 nan 8.310 nan 0.000 0.468 188 S N 3.342 119.239 115.700 0.329 0.000 2.404 188 S HA 0.498 4.968 4.470 -0.000 0.000 0.309 188 S C 0.103 175.031 174.600 0.545 0.000 1.076 188 S CA -0.646 57.786 58.200 0.387 0.000 1.095 188 S CB -0.672 62.714 63.200 0.310 0.000 0.972 188 S HN 0.998 nan 8.310 nan 0.000 0.484 189 V N 3.283 123.429 119.914 0.386 0.000 2.966 189 V HA 0.949 5.069 4.120 -0.000 0.000 0.317 189 V C -0.194 175.858 176.094 -0.069 0.000 1.070 189 V CA -0.659 61.767 62.300 0.210 0.000 1.008 189 V CB 1.579 33.563 31.823 0.268 0.000 1.070 189 V HN 0.590 nan 8.190 nan 0.000 0.457 190 V N 2.487 122.202 119.914 -0.331 0.000 2.817 190 V HA 0.658 4.777 4.120 -0.000 0.000 0.303 190 V C -0.080 175.780 176.094 -0.390 0.000 1.151 190 V CA 0.457 62.464 62.300 -0.488 0.000 0.929 190 V CB 2.493 33.723 31.823 -0.988 0.000 1.030 190 V HN 1.456 nan 8.190 nan 0.000 0.427 191 T N 4.198 118.603 114.554 -0.249 0.000 2.845 191 T HA 0.815 5.165 4.350 -0.000 0.000 0.288 191 T C -0.317 174.251 174.700 -0.221 0.000 0.980 191 T CA -0.152 61.840 62.100 -0.180 0.000 1.071 191 T CB 1.324 70.149 68.868 -0.071 0.000 0.941 191 T HN 1.533 nan 8.240 nan 0.000 0.487 192 V N -0.697 119.100 119.914 -0.196 0.000 3.159 192 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 192 V C -3.145 172.920 176.094 -0.049 0.000 1.190 192 V CA -3.317 58.896 62.300 -0.145 0.000 1.037 192 V CB 1.242 32.927 31.823 -0.229 0.000 1.060 192 V HN 0.608 nan 8.190 nan 0.000 0.437 193 P HA 0.089 nan 4.420 nan 0.000 0.266 193 P C 0.935 178.251 177.300 0.028 0.000 1.193 193 P CA 0.788 63.898 63.100 0.016 0.000 0.770 193 P CB 0.603 32.322 31.700 0.031 0.000 0.836 194 S N 0.292 116.004 115.700 0.020 0.000 2.489 194 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 194 S C 1.637 176.256 174.600 0.032 0.000 0.995 194 S CA 1.134 59.349 58.200 0.024 0.000 0.934 194 S CB -0.959 62.250 63.200 0.015 0.000 0.771 194 S HN 0.509 nan 8.310 nan 0.000 0.522 195 S N 3.027 118.746 115.700 0.031 0.000 2.325 195 S HA -0.080 4.389 4.470 -0.000 0.000 0.214 195 S C 1.937 176.559 174.600 0.037 0.000 1.031 195 S CA 0.891 59.108 58.200 0.029 0.000 0.972 195 S CB -1.442 61.771 63.200 0.022 0.000 0.908 195 S HN 0.749 nan 8.310 nan 0.000 0.453 196 S N 1.998 117.727 115.700 0.049 0.000 2.693 196 S HA 0.094 4.563 4.470 -0.000 0.000 0.243 196 S C 0.464 175.101 174.600 0.062 0.000 0.973 196 S CA 0.039 58.270 58.200 0.052 0.000 0.969 196 S CB -1.248 61.999 63.200 0.079 0.000 0.771 196 S HN 0.498 nan 8.310 nan 0.000 0.542 197 L N 1.795 123.062 121.223 0.073 0.000 2.325 197 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 197 L C 1.445 178.338 176.870 0.038 0.000 1.089 197 L CA 0.288 55.177 54.840 0.081 0.000 0.836 197 L CB 0.290 42.398 42.059 0.081 0.000 1.184 197 L HN 0.455 nan 8.230 nan 0.000 0.444 198 G N 1.828 110.638 108.800 0.016 0.000 2.218 198 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 198 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 198 G C 0.715 175.603 174.900 -0.020 0.000 0.994 198 G CA 0.408 45.509 45.100 0.003 0.000 0.637 198 G HN 0.590 nan 8.290 nan 0.000 0.505 199 T N -0.817 113.714 114.554 -0.038 0.000 2.955 199 T HA 0.346 4.696 4.350 -0.000 0.000 0.251 199 T C 0.407 175.049 174.700 -0.096 0.000 1.002 199 T CA 1.162 63.233 62.100 -0.049 0.000 0.970 199 T CB 0.130 68.981 68.868 -0.028 0.000 1.091 199 T HN 0.195 nan 8.240 nan 0.000 0.495 200 Q N 1.956 121.655 119.800 -0.168 0.000 2.312 200 Q HA 0.480 4.820 4.340 -0.000 0.000 0.263 200 Q C -0.837 174.844 176.000 -0.532 0.000 0.995 200 Q CA -0.260 55.344 55.803 -0.332 0.000 0.853 200 Q CB 1.818 30.323 28.738 -0.389 0.000 1.300 200 Q HN 0.186 nan 8.270 nan 0.000 0.448 201 T N 2.267 116.548 114.554 -0.456 0.000 2.882 201 T HA 0.526 4.876 4.350 -0.000 0.000 0.287 201 T C -0.633 173.809 174.700 -0.431 0.000 0.992 201 T CA -0.132 61.767 62.100 -0.336 0.000 1.076 201 T CB 0.261 69.057 68.868 -0.119 0.000 0.961 201 T HN 0.294 nan 8.240 nan 0.000 0.490 202 Y N 2.435 122.812 120.300 0.128 0.000 2.349 202 Y HA 0.511 5.061 4.550 -0.000 0.000 0.324 202 Y C -0.130 175.965 175.900 0.325 0.000 1.005 202 Y CA -0.964 57.276 58.100 0.232 0.000 1.240 202 Y CB 0.967 39.532 38.460 0.174 0.000 1.117 202 Y HN 0.401 nan 8.280 nan 0.000 0.463 203 I N 3.959 124.799 120.570 0.450 0.000 2.436 203 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 203 I C -0.104 176.018 176.117 0.009 0.000 1.010 203 I CA -0.926 60.494 61.300 0.200 0.000 1.098 203 I CB 1.297 39.350 38.000 0.088 0.000 1.266 203 I HN 0.607 nan 8.210 nan 0.000 0.434 204 c N 3.745 122.066 118.600 -0.467 0.000 2.398 204 c HA 0.500 5.070 4.570 -0.000 0.000 0.364 204 c C 0.090 173.890 174.090 -0.483 0.000 1.219 204 c CA -0.694 55.036 56.329 -0.998 0.000 2.312 204 c CB 0.674 42.199 42.510 -1.640 0.000 2.428 204 c HN 0.732 nan 8.230 nan 0.000 0.564 205 N N 2.050 120.498 118.700 -0.419 0.000 2.936 205 N HA 0.283 5.023 4.740 -0.000 0.000 0.243 205 N C -0.717 174.664 175.510 -0.216 0.000 1.149 205 N CA -0.119 52.791 53.050 -0.233 0.000 0.914 205 N CB 1.484 39.886 38.487 -0.142 0.000 1.179 205 N HN 0.621 nan 8.380 nan 0.000 0.502 206 V N 2.026 121.808 119.914 -0.220 0.000 2.555 206 V HA 0.151 4.270 4.120 -0.000 0.000 0.286 206 V C 0.526 176.543 176.094 -0.128 0.000 1.044 206 V CA -0.288 61.900 62.300 -0.187 0.000 1.026 206 V CB 0.802 32.504 31.823 -0.203 0.000 0.981 206 V HN 0.505 nan 8.190 nan 0.000 0.480 207 N N 2.409 121.047 118.700 -0.103 0.000 2.238 207 N HA 0.365 5.105 4.740 -0.000 0.000 0.302 207 N C -0.973 174.537 175.510 0.001 0.000 1.072 207 N CA -0.623 52.397 53.050 -0.049 0.000 0.792 207 N CB 1.591 40.053 38.487 -0.042 0.000 1.425 207 N HN 0.833 nan 8.380 nan 0.000 0.478 208 H N 2.982 121.989 119.070 -0.106 0.000 2.538 208 H HA 0.220 4.776 4.556 -0.000 0.000 0.239 208 H C 0.073 175.373 175.328 -0.048 0.000 1.401 208 H CA -0.293 55.696 56.048 -0.098 0.000 1.499 208 H CB 0.676 30.366 29.762 -0.120 0.000 1.624 208 H HN 0.581 nan 8.280 nan 0.000 0.524 209 K N 1.572 121.907 120.400 -0.110 0.000 2.059 209 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 209 K C -1.185 175.261 176.600 -0.257 0.000 1.050 209 K CA 1.344 57.543 56.287 -0.147 0.000 0.927 209 K CB -0.765 31.694 32.500 -0.068 0.000 0.714 209 K HN 0.415 nan 8.250 nan 0.000 0.447 210 P HA -0.031 nan 4.420 nan 0.000 0.261 210 P C 0.138 177.216 177.300 -0.371 0.000 1.297 210 P CA 0.971 63.881 63.100 -0.317 0.000 0.757 210 P CB 0.256 31.836 31.700 -0.201 0.000 1.149 211 S N -1.936 113.502 115.700 -0.436 0.000 2.702 211 S HA 0.071 4.541 4.470 -0.000 0.000 0.257 211 S C -0.151 174.375 174.600 -0.124 0.000 0.981 211 S CA -0.248 57.821 58.200 -0.220 0.000 1.414 211 S CB -0.662 62.451 63.200 -0.145 0.000 1.239 211 S HN -0.048 nan 8.310 nan 0.000 0.676 212 N N 2.107 120.716 118.700 -0.151 0.000 2.568 212 N HA -0.105 4.635 4.740 -0.000 0.000 0.277 212 N C -1.402 174.086 175.510 -0.038 0.000 1.200 212 N CA 1.530 54.534 53.050 -0.077 0.000 0.702 212 N CB -1.268 37.188 38.487 -0.051 0.000 0.889 212 N HN 0.466 nan 8.380 nan 0.000 0.546 213 T N 1.952 116.493 114.554 -0.023 0.000 2.965 213 T HA 0.319 4.669 4.350 -0.000 0.000 0.306 213 T C 0.170 174.868 174.700 -0.004 0.000 0.991 213 T CA -0.641 61.468 62.100 0.014 0.000 1.001 213 T CB 1.793 70.716 68.868 0.091 0.000 0.984 213 T HN 0.090 nan 8.240 nan 0.000 0.446 214 K N 2.872 123.258 120.400 -0.023 0.000 2.530 214 K HA 0.505 4.824 4.320 -0.000 0.000 0.230 214 K C -0.938 175.631 176.600 -0.052 0.000 1.002 214 K CA -0.508 55.756 56.287 -0.038 0.000 1.014 214 K CB 1.400 33.880 32.500 -0.034 0.000 1.286 214 K HN 0.350 nan 8.250 nan 0.000 0.480 215 V N 2.735 122.605 119.914 -0.073 0.000 2.350 215 V HA 0.150 4.270 4.120 -0.000 0.000 0.276 215 V C -0.152 175.878 176.094 -0.106 0.000 1.028 215 V CA -0.647 61.600 62.300 -0.089 0.000 0.860 215 V CB 1.315 33.071 31.823 -0.112 0.000 0.990 215 V HN 0.563 nan 8.190 nan 0.000 0.453 216 D N 4.434 124.782 120.400 -0.086 0.000 2.499 216 D HA 0.198 4.838 4.640 -0.000 0.000 0.225 216 D C 0.006 176.258 176.300 -0.080 0.000 1.124 216 D CA -0.464 53.483 54.000 -0.089 0.000 0.938 216 D CB 1.414 42.179 40.800 -0.058 0.000 1.014 216 D HN 0.321 nan 8.370 nan 0.000 0.517 217 K N 2.030 122.363 120.400 -0.111 0.000 2.276 217 K HA 0.096 4.416 4.320 -0.000 0.000 0.285 217 K C -0.128 176.456 176.600 -0.027 0.000 1.062 217 K CA -0.518 55.723 56.287 -0.076 0.000 0.918 217 K CB 0.759 33.197 32.500 -0.103 0.000 1.055 217 K HN 0.034 nan 8.250 nan 0.000 0.477 218 K N 3.503 123.919 120.400 0.027 0.000 2.205 218 K HA 0.244 4.564 4.320 -0.000 0.000 0.279 218 K C -1.045 175.637 176.600 0.137 0.000 1.027 218 K CA -0.695 55.647 56.287 0.091 0.000 0.932 218 K CB 0.943 33.484 32.500 0.068 0.000 1.032 218 K HN 0.343 nan 8.250 nan 0.000 0.466 219 V N 5.761 125.815 119.914 0.234 0.000 2.348 219 V HA 0.192 4.312 4.120 -0.000 0.000 0.270 219 V C -0.103 176.108 176.094 0.195 0.000 1.037 219 V CA -0.108 62.339 62.300 0.245 0.000 0.872 219 V CB 0.132 32.173 31.823 0.363 0.000 1.002 219 V HN 1.050 nan 8.190 nan 0.000 0.464 220 E N 0.000 120.282 120.200 0.137 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 220 E CA 0.000 56.461 56.400 0.101 0.000 0.976 220 E CB 0.000 29.766 29.700 0.110 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440