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 2wv3_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPRIVTSEEV IIRDSLLPVT LQcNLTSSSH TLMYSYWTKN GVELTATRKN DATA SEQUENCE ASNMEYRINK PRAEDSGEYH cVYHFVSAPK ANATIEVKAA PDITGHKRSE DATA SEQUENCE NKNEGQDAMM YcKSVGYPHP EWMWRKKENG VFEEISNSSG RFFIINKENY DATA SEQUENCE TELNIVNLQI TEDPGEYEcN ATNSIGSASV STVLRVRV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.540 176.600 -0.100 0.000 1.382 3 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 3 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 4 P HA 0.329 nan 4.420 nan 0.000 0.274 4 P C -1.073 176.169 177.300 -0.096 0.000 1.246 4 P CA -0.557 62.451 63.100 -0.153 0.000 0.795 4 P CB 0.637 32.218 31.700 -0.198 0.000 1.006 5 R N 0.745 121.184 120.500 -0.101 0.000 2.621 5 R HA 0.680 5.023 4.340 0.005 0.000 0.292 5 R C -1.239 174.995 176.300 -0.110 0.000 0.969 5 R CA -0.587 55.465 56.100 -0.080 0.000 0.887 5 R CB 0.765 31.029 30.300 -0.060 0.000 1.180 5 R HN 0.435 nan 8.270 nan 0.000 0.450 6 I N 5.346 125.865 120.570 -0.084 0.000 2.499 6 I HA 0.315 4.488 4.170 0.005 0.000 0.288 6 I C -0.340 175.767 176.117 -0.016 0.000 1.048 6 I CA -1.232 60.018 61.300 -0.084 0.000 1.062 6 I CB 2.081 40.034 38.000 -0.079 0.000 1.238 6 I HN 0.407 nan 8.210 nan 0.000 0.426 7 V N 2.223 122.139 119.914 0.003 0.000 2.547 7 V HA 0.866 4.989 4.120 0.005 0.000 0.299 7 V C 0.062 176.193 176.094 0.061 0.000 1.040 7 V CA -0.161 62.156 62.300 0.029 0.000 0.913 7 V CB 1.524 33.361 31.823 0.024 0.000 0.992 7 V HN 0.866 nan 8.190 nan 0.000 0.449 8 T N 1.229 115.824 114.554 0.069 0.000 2.926 8 T HA 0.711 5.064 4.350 0.005 0.000 0.289 8 T C 0.304 175.057 174.700 0.088 0.000 1.054 8 T CA 0.008 62.169 62.100 0.102 0.000 1.015 8 T CB 1.516 70.448 68.868 0.107 0.000 1.167 8 T HN 1.476 nan 8.240 nan 0.000 0.526 9 S N 0.886 116.647 115.700 0.103 0.000 2.626 9 S HA 0.400 4.873 4.470 0.005 0.000 0.257 9 S C -0.002 174.629 174.600 0.053 0.000 1.288 9 S CA -0.863 57.377 58.200 0.068 0.000 0.980 9 S CB 0.031 63.266 63.200 0.058 0.000 0.975 9 S HN 0.811 nan 8.310 nan 0.000 0.577 10 E N 0.715 120.935 120.200 0.034 0.000 2.314 10 E HA 0.175 4.528 4.350 0.005 0.000 0.262 10 E C 0.122 176.737 176.600 0.025 0.000 1.093 10 E CA -0.549 55.869 56.400 0.029 0.000 0.908 10 E CB 0.396 30.108 29.700 0.021 0.000 1.091 10 E HN 0.806 nan 8.360 nan 0.000 0.425 11 E N 0.786 121.004 120.200 0.030 0.000 2.608 11 E HA -0.013 4.340 4.350 0.005 0.000 0.259 11 E C -0.891 175.721 176.600 0.020 0.000 0.951 11 E CA 0.025 56.446 56.400 0.034 0.000 0.945 11 E CB 0.541 30.268 29.700 0.044 0.000 0.916 11 E HN 0.047 nan 8.360 nan 0.000 0.477 12 V N 6.159 126.082 119.914 0.016 0.000 2.394 12 V HA 0.257 4.380 4.120 0.005 0.000 0.282 12 V C -0.136 175.969 176.094 0.019 0.000 1.031 12 V CA -0.691 61.609 62.300 -0.001 0.000 0.881 12 V CB 1.260 33.060 31.823 -0.038 0.000 0.982 12 V HN 0.552 nan 8.190 nan 0.000 0.451 13 I N 5.731 126.308 120.570 0.011 0.000 2.354 13 I HA 0.408 4.581 4.170 0.005 0.000 0.286 13 I C 0.112 176.231 176.117 0.005 0.000 1.007 13 I CA -0.405 60.904 61.300 0.014 0.000 1.167 13 I CB 1.339 39.343 38.000 0.007 0.000 1.320 13 I HN 0.426 nan 8.210 nan 0.000 0.458 14 I N 6.919 127.496 120.570 0.012 0.000 2.452 14 I HA 0.166 4.339 4.170 0.005 0.000 0.287 14 I C 1.232 177.348 176.117 -0.001 0.000 1.079 14 I CA -0.157 61.145 61.300 0.004 0.000 1.387 14 I CB 0.447 38.456 38.000 0.015 0.000 1.404 14 I HN 0.524 nan 8.210 nan 0.000 0.522 15 R N 3.747 124.242 120.500 -0.008 0.000 2.257 15 R HA 0.190 4.533 4.340 0.005 0.000 0.195 15 R C -0.285 176.008 176.300 -0.011 0.000 0.921 15 R CA 0.342 56.435 56.100 -0.011 0.000 1.069 15 R CB -0.007 30.285 30.300 -0.013 0.000 1.115 15 R HN 0.855 nan 8.270 nan 0.000 0.571 16 D N -2.232 118.161 120.400 -0.011 0.000 2.768 16 D HA 0.055 4.697 4.640 0.005 0.000 0.327 16 D C -0.047 176.247 176.300 -0.010 0.000 1.302 16 D CA -0.518 53.476 54.000 -0.010 0.000 0.897 16 D CB 0.414 41.207 40.800 -0.011 0.000 1.420 16 D HN -0.170 nan 8.370 nan 0.000 0.494 17 S N -0.880 114.815 115.700 -0.009 0.000 2.557 17 S HA 0.124 4.597 4.470 0.005 0.000 0.223 17 S C 1.348 175.939 174.600 -0.015 0.000 0.969 17 S CA -0.349 57.845 58.200 -0.010 0.000 0.927 17 S CB -0.262 62.935 63.200 -0.005 0.000 0.806 17 S HN 0.426 nan 8.310 nan 0.000 0.489 18 L N 1.692 122.905 121.223 -0.016 0.000 1.961 18 L HA 0.343 4.686 4.340 0.005 0.000 0.209 18 L C 0.539 177.394 176.870 -0.024 0.000 1.075 18 L CA 1.537 56.367 54.840 -0.018 0.000 0.749 18 L CB -0.467 41.583 42.059 -0.016 0.000 0.890 18 L HN 0.363 nan 8.230 nan 0.000 0.433 19 L N 1.275 122.483 121.223 -0.025 0.000 2.349 19 L HA 0.272 4.615 4.340 0.005 0.000 0.275 19 L C -1.979 174.866 176.870 -0.042 0.000 1.115 19 L CA -2.015 52.806 54.840 -0.032 0.000 0.820 19 L CB 0.158 42.199 42.059 -0.029 0.000 1.135 19 L HN 0.120 nan 8.230 nan 0.000 0.445 20 P HA 0.100 nan 4.420 nan 0.000 0.272 20 P C -0.959 176.294 177.300 -0.078 0.000 1.230 20 P CA -0.284 62.772 63.100 -0.073 0.000 0.788 20 P CB 0.841 32.492 31.700 -0.083 0.000 0.949 21 V N -1.383 118.470 119.914 -0.101 0.000 2.604 21 V HA 0.699 4.822 4.120 0.005 0.000 0.305 21 V C -0.539 175.463 176.094 -0.153 0.000 1.043 21 V CA -0.361 61.874 62.300 -0.108 0.000 0.888 21 V CB 1.759 33.522 31.823 -0.100 0.000 0.995 21 V HN 0.395 nan 8.190 nan 0.000 0.429 22 T N 6.533 121.007 114.554 -0.133 0.000 2.792 22 T HA 0.655 5.008 4.350 0.005 0.000 0.280 22 T C -0.274 174.341 174.700 -0.142 0.000 0.990 22 T CA -0.345 61.662 62.100 -0.155 0.000 0.960 22 T CB 1.079 69.885 68.868 -0.104 0.000 0.939 22 T HN 0.674 nan 8.240 nan 0.000 0.439 23 L N 3.316 124.407 121.223 -0.220 0.000 2.325 23 L HA 0.589 4.932 4.340 0.005 0.000 0.279 23 L C 0.237 177.111 176.870 0.006 0.000 1.054 23 L CA -0.844 53.889 54.840 -0.178 0.000 0.804 23 L CB 1.003 42.795 42.059 -0.444 0.000 1.200 23 L HN 0.473 nan 8.230 nan 0.000 0.436 24 Q N 1.703 121.628 119.800 0.208 0.000 2.359 24 Q HA 0.522 4.865 4.340 0.005 0.000 0.274 24 Q C -1.658 174.571 176.000 0.381 0.000 1.074 24 Q CA -0.601 55.398 55.803 0.328 0.000 0.810 24 Q CB 3.031 31.874 28.738 0.175 0.000 1.342 24 Q HN 0.610 nan 8.270 nan 0.000 0.427 25 c N 1.939 120.760 118.600 0.369 0.000 2.441 25 c HA 0.550 5.123 4.570 0.005 0.000 0.318 25 c C -0.726 173.483 174.090 0.197 0.000 1.222 25 c CA -0.850 55.605 56.329 0.210 0.000 1.474 25 c CB 1.083 43.640 42.510 0.078 0.000 2.125 25 c HN 0.723 nan 8.230 nan 0.000 0.479 26 N N 2.323 121.102 118.700 0.131 0.000 2.407 26 N HA 0.408 5.151 4.740 0.005 0.000 0.277 26 N C -0.852 174.656 175.510 -0.003 0.000 0.995 26 N CA -0.509 52.595 53.050 0.091 0.000 0.903 26 N CB 1.673 40.200 38.487 0.066 0.000 1.218 26 N HN 0.635 nan 8.380 nan 0.000 0.487 27 L N 2.766 123.950 121.223 -0.065 0.000 2.456 27 L HA 0.221 4.564 4.340 0.005 0.000 0.277 27 L C 1.259 178.077 176.870 -0.087 0.000 1.124 27 L CA 0.621 55.327 54.840 -0.224 0.000 0.880 27 L CB 0.073 41.934 42.059 -0.329 0.000 1.192 27 L HN 0.692 nan 8.230 nan 0.000 0.463 28 T N -0.856 113.649 114.554 -0.081 0.000 3.023 28 T HA 0.339 4.692 4.350 0.005 0.000 0.253 28 T C 0.463 175.134 174.700 -0.047 0.000 1.038 28 T CA 0.082 62.156 62.100 -0.043 0.000 0.962 28 T CB 0.006 68.857 68.868 -0.029 0.000 1.018 28 T HN 0.490 nan 8.240 nan 0.000 0.521 29 S N 0.422 116.082 115.700 -0.068 0.000 2.562 29 S HA 0.702 5.175 4.470 0.005 0.000 0.274 29 S C -1.265 173.278 174.600 -0.096 0.000 1.160 29 S CA -0.742 57.416 58.200 -0.070 0.000 0.933 29 S CB 2.111 65.271 63.200 -0.067 0.000 1.100 29 S HN 0.342 nan 8.310 nan 0.000 0.468 30 S N 0.701 116.341 115.700 -0.100 0.000 2.537 30 S HA 0.596 5.069 4.470 0.005 0.000 0.270 30 S C -0.404 174.094 174.600 -0.170 0.000 1.142 30 S CA -0.514 57.594 58.200 -0.154 0.000 0.870 30 S CB 1.595 64.736 63.200 -0.097 0.000 1.112 30 S HN 0.502 nan 8.310 nan 0.000 0.466 31 S N 2.645 118.193 115.700 -0.252 0.000 2.593 31 S HA 0.353 4.826 4.470 0.005 0.000 0.236 31 S C -0.474 173.728 174.600 -0.665 0.000 0.991 31 S CA -0.283 57.687 58.200 -0.384 0.000 0.963 31 S CB -0.056 62.900 63.200 -0.408 0.000 0.865 31 S HN 0.692 nan 8.310 nan 0.000 0.488 32 H N 0.436 119.373 119.070 -0.221 0.000 2.930 32 H HA 0.284 4.842 4.556 0.004 0.000 0.371 32 H C -0.598 174.726 175.328 -0.007 0.000 1.169 32 H CA -0.468 55.482 56.048 -0.164 0.000 1.157 32 H CB 1.361 30.940 29.762 -0.305 0.000 1.789 32 H HN -0.075 nan 8.280 nan 0.000 0.547 33 T N 2.518 117.180 114.554 0.179 0.000 2.901 33 T HA 0.073 4.426 4.350 0.005 0.000 0.301 33 T C 0.488 175.363 174.700 0.292 0.000 1.012 33 T CA -0.405 61.803 62.100 0.181 0.000 1.135 33 T CB 0.223 69.156 68.868 0.107 0.000 0.936 33 T HN 0.172 nan 8.240 nan 0.000 0.539 34 L N 5.081 126.452 121.223 0.246 0.000 2.361 34 L HA 0.304 4.647 4.340 0.005 0.000 0.278 34 L C 1.194 178.071 176.870 0.011 0.000 1.113 34 L CA 0.321 55.220 54.840 0.098 0.000 0.849 34 L CB 0.357 42.452 42.059 0.059 0.000 1.155 34 L HN 0.772 nan 8.230 nan 0.000 0.452 35 M N 5.008 124.543 119.600 -0.110 0.000 2.134 35 M HA 0.065 4.548 4.480 0.005 0.000 0.262 35 M C -0.733 175.649 176.300 0.136 0.000 1.076 35 M CA 1.211 56.508 55.300 -0.006 0.000 1.143 35 M CB 0.243 32.799 32.600 -0.073 0.000 1.346 35 M HN 0.707 nan 8.290 nan 0.000 0.421 36 Y N -2.722 117.566 120.300 -0.020 0.000 2.702 36 Y HA 0.542 5.095 4.550 0.005 0.000 0.336 36 Y C -1.318 174.509 175.900 -0.123 0.000 1.203 36 Y CA -1.461 56.630 58.100 -0.015 0.000 1.072 36 Y CB 0.326 38.823 38.460 0.061 0.000 1.327 36 Y HN 0.057 nan 8.280 nan 0.000 0.456 37 S N 1.026 116.735 115.700 0.014 0.000 2.548 37 S HA 0.880 5.353 4.470 0.005 0.000 0.286 37 S C -1.524 172.994 174.600 -0.137 0.000 1.098 37 S CA -0.545 57.438 58.200 -0.362 0.000 0.930 37 S CB 1.931 64.633 63.200 -0.829 0.000 1.070 37 S HN 1.323 nan 8.310 nan 0.000 0.480 38 Y N -1.584 118.552 120.300 -0.272 0.000 2.715 38 Y HA 0.893 5.447 4.550 0.007 0.000 0.331 38 Y C -1.844 173.866 175.900 -0.317 0.000 1.197 38 Y CA -1.982 56.021 58.100 -0.161 0.000 1.079 38 Y CB 0.489 38.947 38.460 -0.003 0.000 1.298 38 Y HN 0.699 nan 8.280 nan 0.000 0.477 39 W N 0.973 122.381 121.300 0.181 0.000 2.606 39 W HA 0.650 5.310 4.660 0.001 0.000 0.332 39 W C -0.595 175.996 176.519 0.121 0.000 1.052 39 W CA -0.450 56.927 57.345 0.053 0.000 1.223 39 W CB 2.292 31.682 29.460 -0.116 0.000 1.383 39 W HN 0.698 nan 8.180 nan 0.000 0.524 40 T N -0.081 114.667 114.554 0.323 0.000 2.912 40 T HA 0.610 4.963 4.350 0.005 0.000 0.288 40 T C -1.007 173.700 174.700 0.012 0.000 1.030 40 T CA -1.137 61.066 62.100 0.172 0.000 1.020 40 T CB 2.100 71.068 68.868 0.166 0.000 1.056 40 T HN 0.423 nan 8.240 nan 0.000 0.480 41 K N 1.882 122.175 120.400 -0.179 0.000 2.463 41 K HA 0.309 4.632 4.320 0.005 0.000 0.255 41 K C -0.483 175.954 176.600 -0.273 0.000 0.942 41 K CA -0.599 55.392 56.287 -0.494 0.000 0.814 41 K CB 0.553 32.612 32.500 -0.735 0.000 1.122 41 K HN 0.721 nan 8.250 nan 0.000 0.425 42 N N 3.030 121.589 118.700 -0.235 0.000 2.727 42 N HA -0.212 4.531 4.740 0.005 0.000 0.249 42 N C 0.538 176.015 175.510 -0.054 0.000 1.048 42 N CA 1.581 54.560 53.050 -0.119 0.000 0.714 42 N CB -1.283 37.133 38.487 -0.118 0.000 0.959 42 N HN 1.127 nan 8.380 nan 0.000 0.544 43 G N -3.029 105.756 108.800 -0.025 0.000 2.205 43 G HA2 -0.316 3.647 3.960 0.005 0.000 0.261 43 G HA3 -0.316 3.647 3.960 0.005 0.000 0.261 43 G C -0.032 174.850 174.900 -0.030 0.000 0.980 43 G CA 0.401 45.482 45.100 -0.033 0.000 0.632 43 G HN 0.553 nan 8.290 nan 0.000 0.533 44 V N 1.109 121.001 119.914 -0.037 0.000 2.495 44 V HA 0.514 4.637 4.120 0.005 0.000 0.298 44 V C 0.614 176.691 176.094 -0.028 0.000 1.031 44 V CA -1.119 61.159 62.300 -0.037 0.000 0.871 44 V CB 1.920 33.715 31.823 -0.046 0.000 0.988 44 V HN 0.376 nan 8.190 nan 0.000 0.432 45 E N 3.363 123.539 120.200 -0.039 0.000 2.452 45 E HA 0.137 4.489 4.350 0.005 0.000 0.261 45 E C -0.927 175.653 176.600 -0.034 0.000 0.987 45 E CA -0.141 56.229 56.400 -0.050 0.000 0.926 45 E CB 0.646 30.190 29.700 -0.261 0.000 0.934 45 E HN 0.493 nan 8.360 nan 0.000 0.452 46 L N 2.946 124.183 121.223 0.023 0.000 2.375 46 L HA 0.145 4.488 4.340 0.005 0.000 0.271 46 L C 0.906 177.807 176.870 0.052 0.000 1.107 46 L CA -0.404 54.455 54.840 0.032 0.000 0.806 46 L CB 1.221 43.283 42.059 0.005 0.000 1.146 46 L HN 0.492 nan 8.230 nan 0.000 0.447 47 T N 2.722 117.311 114.554 0.059 0.000 2.908 47 T HA 0.155 4.508 4.350 0.005 0.000 0.301 47 T C 0.707 175.458 174.700 0.086 0.000 1.019 47 T CA 0.778 62.907 62.100 0.048 0.000 1.152 47 T CB 0.280 69.175 68.868 0.045 0.000 0.966 47 T HN 0.873 nan 8.240 nan 0.000 0.540 48 A N 3.169 126.018 122.820 0.048 0.000 2.687 48 A HA -0.170 4.153 4.320 0.005 0.000 0.299 48 A C 1.410 179.071 177.584 0.129 0.000 1.497 48 A CA 1.335 53.410 52.037 0.063 0.000 0.751 48 A CB -2.313 16.719 19.000 0.054 0.000 1.048 48 A HN 1.133 nan 8.150 nan 0.000 0.464 49 T N -3.232 111.421 114.554 0.164 0.000 2.985 49 T HA 0.280 4.633 4.350 0.005 0.000 0.254 49 T C 0.634 175.479 174.700 0.243 0.000 1.021 49 T CA 0.296 62.566 62.100 0.285 0.000 0.957 49 T CB 0.059 69.192 68.868 0.441 0.000 1.047 49 T HN 0.614 nan 8.240 nan 0.000 0.511 50 R N 2.235 122.826 120.500 0.151 0.000 2.474 50 R HA 0.315 4.658 4.340 0.005 0.000 0.339 50 R C -0.112 176.249 176.300 0.102 0.000 1.033 50 R CA 0.325 56.502 56.100 0.128 0.000 0.997 50 R CB 0.133 30.404 30.300 -0.049 0.000 0.963 50 R HN 0.388 nan 8.270 nan 0.000 0.438 51 K N 1.704 122.181 120.400 0.128 0.000 2.482 51 K HA 0.131 4.454 4.320 0.005 0.000 0.257 51 K C -0.851 175.812 176.600 0.105 0.000 0.969 51 K CA -0.693 55.656 56.287 0.104 0.000 0.842 51 K CB 1.689 34.254 32.500 0.108 0.000 1.359 51 K HN 0.395 nan 8.250 nan 0.000 0.441 52 N N 1.864 120.623 118.700 0.099 0.000 3.234 52 N HA 0.246 4.989 4.740 0.005 0.000 0.272 52 N C -1.737 173.826 175.510 0.087 0.000 1.254 52 N CA -0.082 53.026 53.050 0.097 0.000 1.087 52 N CB 0.725 39.271 38.487 0.098 0.000 1.356 52 N HN 0.539 nan 8.380 nan 0.000 0.511 53 A N 0.575 123.448 122.820 0.088 0.000 2.393 53 A HA 0.362 4.684 4.320 0.005 0.000 0.306 53 A C 0.876 178.554 177.584 0.157 0.000 1.050 53 A CA -0.613 51.487 52.037 0.106 0.000 0.724 53 A CB 1.215 20.277 19.000 0.103 0.000 1.248 53 A HN 0.474 nan 8.150 nan 0.000 0.424 54 S N 1.483 117.278 115.700 0.160 0.000 2.414 54 S HA -0.032 4.441 4.470 0.005 0.000 0.227 54 S C 0.359 175.085 174.600 0.210 0.000 1.022 54 S CA 0.917 59.235 58.200 0.197 0.000 0.958 54 S CB -0.323 62.939 63.200 0.103 0.000 0.797 54 S HN 0.611 nan 8.310 nan 0.000 0.493 55 N N 1.986 120.780 118.700 0.157 0.000 2.527 55 N HA 0.428 5.171 4.740 0.005 0.000 0.236 55 N C -1.007 174.609 175.510 0.177 0.000 0.999 55 N CA 0.014 53.157 53.050 0.156 0.000 0.935 55 N CB 0.759 39.314 38.487 0.114 0.000 1.132 55 N HN 0.273 nan 8.380 nan 0.000 0.511 56 M N 0.910 120.639 119.600 0.215 0.000 2.367 56 M HA 0.370 4.853 4.480 0.005 0.000 0.339 56 M C 0.223 176.810 176.300 0.477 0.000 1.177 56 M CA -0.242 55.235 55.300 0.295 0.000 1.068 56 M CB 0.957 33.616 32.600 0.098 0.000 1.602 56 M HN 0.357 nan 8.290 nan 0.000 0.457 57 E N 1.113 121.600 120.200 0.479 0.000 2.293 57 E HA 0.408 4.761 4.350 0.005 0.000 0.270 57 E C -1.977 174.698 176.600 0.126 0.000 0.879 57 E CA -0.591 55.986 56.400 0.296 0.000 0.756 57 E CB 3.129 32.900 29.700 0.118 0.000 1.208 57 E HN 0.516 nan 8.360 nan 0.000 0.428 58 Y N 2.112 122.125 120.300 -0.478 0.000 2.329 58 Y HA 0.317 4.869 4.550 0.003 0.000 0.328 58 Y C -0.988 174.629 175.900 -0.472 0.000 0.992 58 Y CA -0.780 56.877 58.100 -0.739 0.000 1.151 58 Y CB 1.140 38.636 38.460 -1.606 0.000 1.150 58 Y HN 0.387 nan 8.280 nan 0.000 0.450 59 R N 6.916 126.926 120.500 -0.816 0.000 2.265 59 R HA 0.566 4.909 4.340 0.005 0.000 0.319 59 R C -1.395 174.520 176.300 -0.642 0.000 1.006 59 R CA -0.456 55.314 56.100 -0.551 0.000 0.880 59 R CB 0.524 30.609 30.300 -0.357 0.000 1.077 59 R HN 0.807 nan 8.270 nan 0.000 0.454 60 I N 4.800 125.147 120.570 -0.372 0.000 2.307 60 I HA 0.179 4.352 4.170 0.005 0.000 0.287 60 I C -0.244 175.783 176.117 -0.150 0.000 1.054 60 I CA -0.647 60.520 61.300 -0.223 0.000 1.218 60 I CB 1.064 38.994 38.000 -0.117 0.000 1.398 60 I HN 0.472 nan 8.210 nan 0.000 0.475 61 N N 7.197 125.816 118.700 -0.135 0.000 2.488 61 N HA 0.146 4.889 4.740 0.005 0.000 0.274 61 N C -0.074 175.406 175.510 -0.051 0.000 1.111 61 N CA -0.206 52.791 53.050 -0.089 0.000 0.974 61 N CB 1.056 39.490 38.487 -0.087 0.000 1.089 61 N HN 0.432 nan 8.380 nan 0.000 0.465 62 K N -0.512 119.864 120.400 -0.041 0.000 3.244 62 K HA -0.137 4.186 4.320 0.005 0.000 0.270 62 K C -2.461 174.131 176.600 -0.012 0.000 1.016 62 K CA 0.012 56.285 56.287 -0.023 0.000 0.754 62 K CB -1.146 31.344 32.500 -0.015 0.000 1.326 62 K HN 0.450 nan 8.250 nan 0.000 0.465 63 P HA 0.024 nan 4.420 nan 0.000 0.264 63 P C -0.169 177.137 177.300 0.011 0.000 1.193 63 P CA 0.564 63.663 63.100 -0.002 0.000 0.763 63 P CB 0.679 32.370 31.700 -0.015 0.000 0.810 64 R N 1.756 122.273 120.500 0.028 0.000 2.922 64 R HA 0.639 4.982 4.340 0.005 0.000 0.256 64 R C 1.328 177.656 176.300 0.046 0.000 1.138 64 R CA -0.896 55.222 56.100 0.030 0.000 0.995 64 R CB 0.680 30.998 30.300 0.030 0.000 1.226 64 R HN 0.286 nan 8.270 nan 0.000 0.481 65 A N 0.836 123.681 122.820 0.042 0.000 1.948 65 A HA -0.223 4.100 4.320 0.005 0.000 0.220 65 A C 1.612 179.241 177.584 0.075 0.000 1.177 65 A CA 1.937 54.007 52.037 0.054 0.000 0.636 65 A CB -0.501 18.522 19.000 0.038 0.000 0.815 65 A HN 0.760 nan 8.150 nan 0.000 0.449 66 E N 0.428 120.669 120.200 0.068 0.000 2.209 66 E HA -0.145 4.208 4.350 0.005 0.000 0.196 66 E C 1.110 177.762 176.600 0.087 0.000 0.993 66 E CA 1.329 57.773 56.400 0.073 0.000 0.819 66 E CB -0.131 29.606 29.700 0.062 0.000 0.745 66 E HN 0.618 nan 8.360 nan 0.000 0.477 67 D N -0.096 120.366 120.400 0.103 0.000 2.349 67 D HA -0.002 4.641 4.640 0.005 0.000 0.215 67 D C 0.382 176.812 176.300 0.217 0.000 1.016 67 D CA 0.277 54.372 54.000 0.159 0.000 0.870 67 D CB 0.098 40.977 40.800 0.133 0.000 0.917 67 D HN 0.135 nan 8.370 nan 0.000 0.524 68 S N -0.175 115.623 115.700 0.162 0.000 2.614 68 S HA 0.593 5.066 4.470 0.005 0.000 0.265 68 S C 0.626 175.294 174.600 0.114 0.000 1.303 68 S CA 0.028 58.341 58.200 0.188 0.000 1.000 68 S CB 2.179 65.495 63.200 0.192 0.000 0.935 68 S HN 0.294 nan 8.310 nan 0.000 0.551 69 G N 0.022 108.805 108.800 -0.030 0.000 2.362 69 G HA2 0.218 4.181 3.960 0.005 0.000 0.288 69 G HA3 0.218 4.181 3.960 0.005 0.000 0.288 69 G C -1.733 172.766 174.900 -0.669 0.000 1.305 69 G CA -0.803 43.980 45.100 -0.529 0.000 0.910 69 G HN 0.926 nan 8.290 nan 0.000 0.518 70 E N -0.107 119.671 120.200 -0.703 0.000 2.115 70 E HA 0.590 4.943 4.350 0.005 0.000 0.282 70 E C -1.146 175.318 176.600 -0.227 0.000 0.987 70 E CA -0.595 55.572 56.400 -0.387 0.000 0.797 70 E CB 0.536 30.070 29.700 -0.277 0.000 1.086 70 E HN 0.383 nan 8.360 nan 0.000 0.397 71 Y N 2.698 122.890 120.300 -0.180 0.000 2.361 71 Y HA 0.307 4.861 4.550 0.006 0.000 0.332 71 Y C 0.187 176.018 175.900 -0.114 0.000 1.101 71 Y CA -0.483 57.596 58.100 -0.035 0.000 1.137 71 Y CB 1.309 39.791 38.460 0.036 0.000 1.207 71 Y HN 0.491 nan 8.280 nan 0.000 0.463 72 H N 1.484 120.699 119.070 0.242 0.000 2.538 72 H HA 0.388 4.947 4.556 0.005 0.000 0.353 72 H C -0.903 174.395 175.328 -0.049 0.000 1.109 72 H CA -0.949 55.158 56.048 0.098 0.000 1.192 72 H CB 1.535 31.300 29.762 0.006 0.000 1.555 72 H HN 0.807 nan 8.280 nan 0.000 0.518 73 c N 2.248 120.690 118.600 -0.263 0.000 2.285 73 c HA 0.667 5.240 4.570 0.005 0.000 0.335 73 c C 0.420 174.178 174.090 -0.554 0.000 1.267 73 c CA -0.833 54.969 56.329 -0.879 0.000 1.762 73 c CB -0.817 40.970 42.510 -1.205 0.000 2.365 73 c HN 0.419 nan 8.230 nan 0.000 0.527 74 V N 3.987 123.437 119.914 -0.773 0.000 2.513 74 V HA 0.445 4.568 4.120 0.005 0.000 0.299 74 V C -0.824 174.742 176.094 -0.880 0.000 1.035 74 V CA -0.354 61.529 62.300 -0.695 0.000 0.889 74 V CB 1.259 32.534 31.823 -0.913 0.000 0.988 74 V HN 0.837 nan 8.190 nan 0.000 0.440 75 Y N 2.659 122.665 120.300 -0.491 0.000 2.326 75 Y HA 0.491 5.044 4.550 0.006 0.000 0.331 75 Y C -0.034 175.436 175.900 -0.716 0.000 0.962 75 Y CA -0.542 57.190 58.100 -0.614 0.000 1.167 75 Y CB 1.297 39.413 38.460 -0.574 0.000 1.148 75 Y HN 0.729 nan 8.280 nan 0.000 0.463 76 H N 3.664 122.248 119.070 -0.809 0.000 2.552 76 H HA 0.476 5.034 4.556 0.005 0.000 0.311 76 H C -1.529 173.342 175.328 -0.761 0.000 1.071 76 H CA -1.103 54.485 56.048 -0.766 0.000 1.307 76 H CB 0.366 29.468 29.762 -1.100 0.000 1.416 76 H HN 0.415 nan 8.280 nan 0.000 0.464 77 F N 3.556 123.160 119.950 -0.578 0.000 2.470 77 F HA 0.332 4.860 4.527 0.002 0.000 0.329 77 F C -0.115 175.378 175.800 -0.512 0.000 1.072 77 F CA -1.093 56.661 58.000 -0.411 0.000 0.989 77 F CB 1.331 40.185 39.000 -0.243 0.000 1.193 77 F HN 0.224 nan 8.300 nan 0.000 0.481 78 V N 1.969 121.843 119.914 -0.066 0.000 2.470 78 V HA 0.218 4.341 4.120 0.005 0.000 0.276 78 V C 0.692 176.770 176.094 -0.026 0.000 1.040 78 V CA 0.342 62.607 62.300 -0.058 0.000 1.008 78 V CB 0.329 32.166 31.823 0.023 0.000 0.990 78 V HN 1.004 nan 8.190 nan 0.000 0.477 79 S N 2.161 117.824 115.700 -0.063 0.000 3.315 79 S HA -0.126 4.347 4.470 0.005 0.000 0.283 79 S C -0.101 174.392 174.600 -0.179 0.000 1.279 79 S CA 1.147 59.313 58.200 -0.056 0.000 0.984 79 S CB -1.268 61.944 63.200 0.021 0.000 1.184 79 S HN 2.432 nan 8.310 nan 0.000 0.653 80 A N 0.236 122.915 122.820 -0.234 0.000 2.606 80 A HA 0.806 5.129 4.320 0.005 0.000 0.293 80 A C -3.098 174.399 177.584 -0.145 0.000 1.082 80 A CA -1.204 50.617 52.037 -0.361 0.000 0.685 80 A CB 0.825 19.297 19.000 -0.880 0.000 1.284 80 A HN 0.280 nan 8.150 nan 0.000 0.408 81 P HA 0.228 nan 4.420 nan 0.000 0.269 81 P C -0.416 176.957 177.300 0.120 0.000 1.215 81 P CA -0.127 62.978 63.100 0.008 0.000 0.780 81 P CB 0.413 32.104 31.700 -0.014 0.000 0.898 82 K N 0.734 121.221 120.400 0.145 0.000 2.336 82 K HA 0.445 4.768 4.320 0.005 0.000 0.262 82 K C -0.003 176.694 176.600 0.160 0.000 0.992 82 K CA 0.055 56.435 56.287 0.155 0.000 0.927 82 K CB 0.217 32.768 32.500 0.085 0.000 0.956 82 K HN 0.550 nan 8.250 nan 0.000 0.495 83 A N 1.862 124.793 122.820 0.185 0.000 2.454 83 A HA 0.529 4.852 4.320 0.005 0.000 0.302 83 A C -1.177 176.481 177.584 0.124 0.000 1.079 83 A CA -0.837 51.300 52.037 0.167 0.000 0.731 83 A CB 1.200 20.348 19.000 0.247 0.000 1.299 83 A HN 0.897 nan 8.150 nan 0.000 0.413 84 N N -0.448 118.309 118.700 0.096 0.000 2.610 84 N HA 0.808 5.551 4.740 0.005 0.000 0.264 84 N C -0.848 174.731 175.510 0.115 0.000 1.348 84 N CA 0.041 53.148 53.050 0.094 0.000 0.819 84 N CB 1.885 40.402 38.487 0.050 0.000 1.521 84 N HN 1.090 nan 8.380 nan 0.000 0.497 85 A N -0.235 122.652 122.820 0.111 0.000 2.527 85 A HA 0.848 5.171 4.320 0.005 0.000 0.293 85 A C -1.074 176.544 177.584 0.057 0.000 1.117 85 A CA -0.634 51.457 52.037 0.089 0.000 0.723 85 A CB 1.403 20.443 19.000 0.067 0.000 1.313 85 A HN 0.642 nan 8.150 nan 0.000 0.411 86 T N 1.026 115.578 114.554 -0.003 0.000 2.841 86 T HA 0.646 4.999 4.350 0.005 0.000 0.283 86 T C -0.706 173.975 174.700 -0.030 0.000 1.000 86 T CA 0.006 62.009 62.100 -0.162 0.000 0.977 86 T CB 0.667 69.409 68.868 -0.210 0.000 0.979 86 T HN 0.434 nan 8.240 nan 0.000 0.446 87 I N 2.271 122.843 120.570 0.004 0.000 2.466 87 I HA 0.344 4.517 4.170 0.005 0.000 0.289 87 I C 0.019 176.173 176.117 0.061 0.000 1.026 87 I CA -0.795 60.545 61.300 0.066 0.000 1.078 87 I CB 2.240 40.311 38.000 0.118 0.000 1.249 87 I HN 0.492 nan 8.210 nan 0.000 0.429 88 E N 5.088 125.327 120.200 0.065 0.000 2.200 88 E HA 0.429 4.782 4.350 0.005 0.000 0.283 88 E C -1.129 175.535 176.600 0.107 0.000 1.015 88 E CA -0.549 55.911 56.400 0.102 0.000 0.819 88 E CB 2.390 32.205 29.700 0.192 0.000 1.081 88 E HN 0.246 nan 8.360 nan 0.000 0.397 89 V N 4.669 124.657 119.914 0.125 0.000 2.378 89 V HA 0.244 4.367 4.120 0.005 0.000 0.288 89 V C -0.231 175.989 176.094 0.210 0.000 1.016 89 V CA -0.720 61.648 62.300 0.112 0.000 0.840 89 V CB 1.156 33.019 31.823 0.066 0.000 0.994 89 V HN 0.555 nan 8.190 nan 0.000 0.431 90 K N 3.411 123.918 120.400 0.179 0.000 2.164 90 K HA 0.919 5.242 4.320 0.005 0.000 0.258 90 K C -0.428 176.234 176.600 0.103 0.000 0.951 90 K CA -0.491 55.912 56.287 0.193 0.000 0.844 90 K CB 2.533 35.106 32.500 0.122 0.000 1.099 90 K HN 0.764 nan 8.250 nan 0.000 0.435 91 A N 1.062 123.934 122.820 0.087 0.000 2.556 91 A HA 0.752 5.075 4.320 0.005 0.000 0.294 91 A C -1.206 176.377 177.584 -0.001 0.000 1.091 91 A CA -0.827 51.233 52.037 0.039 0.000 0.704 91 A CB 1.410 20.442 19.000 0.053 0.000 1.300 91 A HN 0.737 nan 8.150 nan 0.000 0.406 92 A N 1.242 124.047 122.820 -0.024 0.000 2.425 92 A HA 0.625 4.948 4.320 0.005 0.000 0.242 92 A C -2.423 175.124 177.584 -0.061 0.000 1.077 92 A CA -0.923 51.079 52.037 -0.059 0.000 0.781 92 A CB -0.734 18.230 19.000 -0.061 0.000 1.020 92 A HN 0.514 nan 8.150 nan 0.000 0.494 93 P HA 0.263 nan 4.420 nan 0.000 0.272 93 P C -0.970 176.283 177.300 -0.077 0.000 1.223 93 P CA 0.071 63.104 63.100 -0.112 0.000 0.784 93 P CB 0.550 32.114 31.700 -0.227 0.000 0.923 94 D N 1.149 121.527 120.400 -0.036 0.000 2.593 94 D HA 0.355 4.998 4.640 0.005 0.000 0.251 94 D C -0.793 175.518 176.300 0.019 0.000 1.140 94 D CA -0.420 53.574 54.000 -0.012 0.000 0.855 94 D CB 0.517 41.327 40.800 0.016 0.000 1.267 94 D HN 0.126 nan 8.370 nan 0.000 0.532 95 I N 3.298 123.874 120.570 0.009 0.000 2.337 95 I HA 0.122 4.295 4.170 0.005 0.000 0.291 95 I C 1.532 177.695 176.117 0.077 0.000 1.046 95 I CA 0.007 61.346 61.300 0.066 0.000 1.324 95 I CB 1.320 39.326 38.000 0.010 0.000 1.409 95 I HN 0.501 nan 8.210 nan 0.000 0.494 96 T N 1.090 115.725 114.554 0.134 0.000 3.044 96 T HA 0.295 4.647 4.350 0.005 0.000 0.250 96 T C 0.639 175.444 174.700 0.175 0.000 1.081 96 T CA -0.119 62.062 62.100 0.136 0.000 1.040 96 T CB 0.365 69.314 68.868 0.136 0.000 0.962 96 T HN 0.657 nan 8.240 nan 0.000 0.506 97 G N 1.195 110.121 108.800 0.211 0.000 2.746 97 G HA2 0.599 4.562 3.960 0.005 0.000 0.297 97 G HA3 0.599 4.562 3.960 0.005 0.000 0.297 97 G C -1.478 173.512 174.900 0.149 0.000 1.426 97 G CA -0.803 44.451 45.100 0.256 0.000 0.989 97 G HN 0.674 nan 8.290 nan 0.000 0.520 98 H N -0.760 118.171 119.070 -0.232 0.000 2.917 98 H HA 0.436 4.995 4.556 0.005 0.000 0.299 98 H C -1.621 173.454 175.328 -0.422 0.000 1.418 98 H CA -0.906 54.762 56.048 -0.634 0.000 1.138 98 H CB 0.918 30.480 29.762 -0.333 0.000 1.830 98 H HN 0.423 nan 8.280 nan 0.000 0.514 99 K N 1.117 121.173 120.400 -0.573 0.000 2.227 99 K HA 0.192 4.515 4.320 0.005 0.000 0.280 99 K C 0.785 177.152 176.600 -0.388 0.000 1.041 99 K CA -0.672 55.407 56.287 -0.347 0.000 0.905 99 K CB 1.736 34.183 32.500 -0.088 0.000 1.068 99 K HN 0.493 nan 8.250 nan 0.000 0.470 100 R N 0.592 120.870 120.500 -0.369 0.000 2.115 100 R HA -0.072 4.271 4.340 0.005 0.000 0.230 100 R C 0.775 177.072 176.300 -0.005 0.000 1.111 100 R CA 0.707 56.711 56.100 -0.160 0.000 0.976 100 R CB -0.388 29.853 30.300 -0.098 0.000 0.870 100 R HN 0.543 nan 8.270 nan 0.000 0.445 101 S N -1.781 113.912 115.700 -0.012 0.000 2.567 101 S HA 0.473 4.946 4.470 0.005 0.000 0.270 101 S C -1.518 173.096 174.600 0.024 0.000 1.152 101 S CA -1.071 57.149 58.200 0.033 0.000 0.835 101 S CB 2.068 65.290 63.200 0.037 0.000 1.115 101 S HN 0.190 nan 8.310 nan 0.000 0.459 102 E N 0.581 120.802 120.200 0.034 0.000 2.278 102 E HA 0.439 4.792 4.350 0.005 0.000 0.272 102 E C -1.843 174.768 176.600 0.018 0.000 0.890 102 E CA -0.601 55.810 56.400 0.018 0.000 0.770 102 E CB 1.331 31.032 29.700 0.003 0.000 1.212 102 E HN 0.682 nan 8.360 nan 0.000 0.415 103 N N 3.411 122.117 118.700 0.011 0.000 2.479 103 N HA 0.326 5.069 4.740 0.005 0.000 0.261 103 N C -1.099 174.411 175.510 -0.000 0.000 0.979 103 N CA -0.635 52.422 53.050 0.011 0.000 0.930 103 N CB 1.225 39.720 38.487 0.013 0.000 1.172 103 N HN 0.205 nan 8.380 nan 0.000 0.499 104 K N 1.068 121.465 120.400 -0.005 0.000 2.395 104 K HA 0.505 4.828 4.320 0.005 0.000 0.245 104 K C -0.560 176.034 176.600 -0.010 0.000 1.017 104 K CA -0.824 55.455 56.287 -0.014 0.000 0.852 104 K CB 1.625 34.107 32.500 -0.031 0.000 1.311 104 K HN 0.403 nan 8.250 nan 0.000 0.452 105 N N 1.331 120.023 118.700 -0.014 0.000 2.489 105 N HA 0.079 4.822 4.740 0.005 0.000 0.284 105 N C -0.243 175.259 175.510 -0.014 0.000 1.158 105 N CA -0.488 52.556 53.050 -0.010 0.000 0.965 105 N CB 0.887 39.368 38.487 -0.010 0.000 1.195 105 N HN 0.479 nan 8.380 nan 0.000 0.506 106 E N -0.096 120.099 120.200 -0.008 0.000 2.568 106 E HA 0.119 4.472 4.350 0.005 0.000 0.262 106 E C 1.069 177.660 176.600 -0.015 0.000 0.961 106 E CA 1.338 57.734 56.400 -0.008 0.000 0.945 106 E CB -0.164 29.536 29.700 -0.001 0.000 0.924 106 E HN 0.743 nan 8.360 nan 0.000 0.467 107 G N 2.974 111.763 108.800 -0.020 0.000 2.245 107 G HA2 -0.363 3.600 3.960 0.005 0.000 0.264 107 G HA3 -0.363 3.600 3.960 0.005 0.000 0.264 107 G C 0.377 175.256 174.900 -0.035 0.000 0.985 107 G CA 0.624 45.709 45.100 -0.024 0.000 0.625 107 G HN 0.584 nan 8.290 nan 0.000 0.536 108 Q N 0.214 119.991 119.800 -0.038 0.000 2.397 108 Q HA 0.480 4.823 4.340 0.005 0.000 0.193 108 Q C -0.757 175.202 176.000 -0.068 0.000 1.083 108 Q CA -0.196 55.578 55.803 -0.048 0.000 1.108 108 Q CB 0.365 29.078 28.738 -0.042 0.000 1.172 108 Q HN 0.311 nan 8.270 nan 0.000 0.617 109 D N -0.063 120.291 120.400 -0.077 0.000 2.217 109 D HA 0.457 5.100 4.640 0.005 0.000 0.243 109 D C -1.202 175.033 176.300 -0.108 0.000 1.054 109 D CA -0.285 53.653 54.000 -0.103 0.000 0.838 109 D CB 1.572 42.310 40.800 -0.105 0.000 1.162 109 D HN 0.537 nan 8.370 nan 0.000 0.472 110 A N 2.291 125.023 122.820 -0.147 0.000 2.310 110 A HA 0.651 4.974 4.320 0.005 0.000 0.299 110 A C -0.338 177.146 177.584 -0.167 0.000 1.147 110 A CA -0.610 51.334 52.037 -0.155 0.000 0.818 110 A CB 0.661 19.537 19.000 -0.206 0.000 1.096 110 A HN 0.620 nan 8.150 nan 0.000 0.495 111 M N 3.293 122.821 119.600 -0.120 0.000 2.142 111 M HA 0.643 5.126 4.480 0.005 0.000 0.299 111 M C -1.542 174.728 176.300 -0.051 0.000 0.960 111 M CA -0.170 55.074 55.300 -0.095 0.000 0.920 111 M CB 0.999 33.577 32.600 -0.037 0.000 1.541 111 M HN 0.774 nan 8.290 nan 0.000 0.429 112 M N 4.834 124.362 119.600 -0.120 0.000 2.591 112 M HA 0.614 5.097 4.480 0.005 0.000 0.306 112 M C -1.444 174.922 176.300 0.109 0.000 1.190 112 M CA -0.773 54.512 55.300 -0.025 0.000 0.889 112 M CB 2.479 34.990 32.600 -0.148 0.000 1.728 112 M HN 0.700 nan 8.290 nan 0.000 0.458 113 Y N -0.886 119.503 120.300 0.148 0.000 2.625 113 Y HA 0.863 5.416 4.550 0.005 0.000 0.338 113 Y C -1.741 174.177 175.900 0.030 0.000 1.123 113 Y CA -1.348 56.772 58.100 0.033 0.000 1.046 113 Y CB 1.282 39.688 38.460 -0.091 0.000 1.299 113 Y HN 0.739 nan 8.280 nan 0.000 0.464 114 c N 1.383 119.816 118.600 -0.279 0.000 2.985 114 c HA 0.663 5.236 4.570 0.005 0.000 0.314 114 c C -1.153 172.825 174.090 -0.187 0.000 1.215 114 c CA -1.212 54.930 56.329 -0.312 0.000 1.414 114 c CB 2.000 44.252 42.510 -0.430 0.000 1.842 114 c HN 0.840 nan 8.230 nan 0.000 0.477 115 K N 1.395 121.901 120.400 0.177 0.000 2.316 115 K HA 0.757 5.080 4.320 0.005 0.000 0.251 115 K C -0.513 176.323 176.600 0.394 0.000 0.934 115 K CA -0.105 56.390 56.287 0.348 0.000 0.802 115 K CB 2.146 34.890 32.500 0.406 0.000 1.171 115 K HN 0.859 nan 8.250 nan 0.000 0.426 116 S N -0.145 115.834 115.700 0.466 0.000 2.638 116 S HA 0.750 5.223 4.470 0.005 0.000 0.302 116 S C -0.382 174.348 174.600 0.217 0.000 1.096 116 S CA -0.811 57.578 58.200 0.316 0.000 0.953 116 S CB 1.541 64.888 63.200 0.245 0.000 1.107 116 S HN 0.396 nan 8.310 nan 0.000 0.503 117 V N -2.187 117.810 119.914 0.138 0.000 2.823 117 V HA 1.036 5.159 4.120 0.005 0.000 0.312 117 V C 0.149 176.294 176.094 0.086 0.000 1.072 117 V CA 0.041 62.411 62.300 0.118 0.000 0.937 117 V CB 0.699 32.582 31.823 0.100 0.000 1.013 117 V HN 2.061 nan 8.190 nan 0.000 0.430 118 G N 1.439 110.303 108.800 0.107 0.000 2.326 118 G HA2 0.352 4.315 3.960 0.005 0.000 0.478 118 G HA3 0.352 4.315 3.960 0.005 0.000 0.478 118 G C -1.975 173.021 174.900 0.160 0.000 1.551 118 G CA -0.292 44.868 45.100 0.101 0.000 0.946 118 G HN 2.042 nan 8.290 nan 0.000 0.671 119 Y N 2.282 122.599 120.300 0.028 0.000 2.442 119 Y HA 0.702 5.254 4.550 0.004 0.000 0.344 119 Y C -2.518 173.386 175.900 0.008 0.000 0.976 119 Y CA -2.234 55.888 58.100 0.037 0.000 1.040 119 Y CB 2.860 41.357 38.460 0.062 0.000 1.228 119 Y HN 0.531 nan 8.280 nan 0.000 0.451 120 P HA 0.030 nan 4.420 nan 0.000 0.271 120 P C -0.860 176.238 177.300 -0.336 0.000 1.218 120 P CA 0.240 62.891 63.100 -0.747 0.000 0.780 120 P CB 0.248 31.589 31.700 -0.599 0.000 0.901 121 H N 3.377 122.324 119.070 -0.206 0.000 3.038 121 H HA 0.082 4.641 4.556 0.005 0.000 0.338 121 H C -2.410 172.822 175.328 -0.161 0.000 1.041 121 H CA -1.316 54.679 56.048 -0.088 0.000 1.394 121 H CB -0.554 29.210 29.762 0.003 0.000 1.357 121 H HN 0.246 nan 8.280 nan 0.000 0.600 122 P HA 0.117 nan 4.420 nan 0.000 0.276 122 P C -0.279 176.766 177.300 -0.425 0.000 1.252 122 P CA -0.384 62.431 63.100 -0.473 0.000 0.802 122 P CB 1.232 32.503 31.700 -0.715 0.000 1.035 123 E N 0.578 120.549 120.200 -0.381 0.000 2.277 123 E HA 0.238 4.591 4.350 0.005 0.000 0.274 123 E C -0.780 175.648 176.600 -0.286 0.000 1.022 123 E CA -0.023 56.258 56.400 -0.198 0.000 0.853 123 E CB 0.781 30.418 29.700 -0.104 0.000 1.086 123 E HN 0.451 nan 8.360 nan 0.000 0.397 124 W N 1.675 122.965 121.300 -0.016 0.000 2.627 124 W HA 0.499 5.163 4.660 0.006 0.000 0.339 124 W C 0.210 176.696 176.519 -0.054 0.000 1.058 124 W CA -0.536 56.764 57.345 -0.074 0.000 1.223 124 W CB 1.316 30.746 29.460 -0.051 0.000 1.389 124 W HN 0.114 nan 8.180 nan 0.000 0.541 125 M N 1.704 121.385 119.600 0.136 0.000 2.446 125 M HA 0.339 4.822 4.480 0.005 0.000 0.294 125 M C -1.528 174.767 176.300 -0.009 0.000 1.158 125 M CA -0.547 54.816 55.300 0.105 0.000 0.899 125 M CB 2.359 34.989 32.600 0.050 0.000 1.687 125 M HN 0.408 nan 8.290 nan 0.000 0.455 126 W N 2.456 123.819 121.300 0.105 0.000 2.551 126 W HA 0.613 5.276 4.660 0.005 0.000 0.330 126 W C -0.122 176.456 176.519 0.098 0.000 1.063 126 W CA -0.390 57.017 57.345 0.105 0.000 1.222 126 W CB 1.116 30.653 29.460 0.129 0.000 1.349 126 W HN 0.339 nan 8.180 nan 0.000 0.536 127 R N 1.852 122.553 120.500 0.335 0.000 2.836 127 R HA 0.530 4.873 4.340 0.005 0.000 0.269 127 R C -1.244 175.240 176.300 0.307 0.000 1.010 127 R CA -1.410 54.845 56.100 0.258 0.000 0.930 127 R CB 2.372 32.790 30.300 0.196 0.000 1.218 127 R HN 0.434 nan 8.270 nan 0.000 0.473 128 K N 1.393 121.900 120.400 0.179 0.000 2.270 128 K HA 0.270 4.593 4.320 0.005 0.000 0.255 128 K C -0.928 175.689 176.600 0.029 0.000 0.936 128 K CA -0.743 55.530 56.287 -0.023 0.000 0.809 128 K CB 1.685 33.993 32.500 -0.320 0.000 1.131 128 K HN 0.281 nan 8.250 nan 0.000 0.427 129 K N 2.908 123.249 120.400 -0.099 0.000 2.312 129 K HA 0.099 4.422 4.320 0.005 0.000 0.287 129 K C -1.098 175.324 176.600 -0.297 0.000 1.062 129 K CA 0.183 56.169 56.287 -0.501 0.000 0.934 129 K CB 0.730 32.739 32.500 -0.818 0.000 1.027 129 K HN 0.390 nan 8.250 nan 0.000 0.478 130 E N 4.110 124.161 120.200 -0.248 0.000 2.265 130 E HA 0.164 4.517 4.350 0.005 0.000 0.262 130 E C -0.892 175.621 176.600 -0.145 0.000 0.889 130 E CA -0.515 55.789 56.400 -0.160 0.000 0.789 130 E CB 1.156 30.790 29.700 -0.110 0.000 1.221 130 E HN 0.769 nan 8.360 nan 0.000 0.414 131 N N 1.693 120.317 118.700 -0.127 0.000 2.776 131 N HA -0.250 4.493 4.740 0.005 0.000 0.249 131 N C 0.750 176.188 175.510 -0.120 0.000 1.111 131 N CA 0.547 53.537 53.050 -0.101 0.000 0.711 131 N CB -0.784 37.658 38.487 -0.074 0.000 1.065 131 N HN 0.903 nan 8.380 nan 0.000 0.556 132 G N -1.782 106.914 108.800 -0.173 0.000 2.179 132 G HA2 -0.268 3.695 3.960 0.005 0.000 0.260 132 G HA3 -0.268 3.695 3.960 0.005 0.000 0.260 132 G C 0.092 174.857 174.900 -0.225 0.000 0.977 132 G CA 0.536 45.525 45.100 -0.186 0.000 0.641 132 G HN 1.292 nan 8.290 nan 0.000 0.533 133 V N -2.327 117.449 119.914 -0.229 0.000 2.540 133 V HA 0.842 4.965 4.120 0.005 0.000 0.302 133 V C 0.023 175.986 176.094 -0.218 0.000 1.035 133 V CA -1.893 60.305 62.300 -0.171 0.000 0.873 133 V CB 1.395 33.176 31.823 -0.070 0.000 0.992 133 V HN 0.279 nan 8.190 nan 0.000 0.428 134 F N 4.827 124.762 119.950 -0.024 0.000 2.466 134 F HA 0.472 5.002 4.527 0.005 0.000 0.363 134 F C 1.035 176.823 175.800 -0.020 0.000 1.109 134 F CA -0.004 57.982 58.000 -0.023 0.000 1.161 134 F CB 0.619 39.611 39.000 -0.014 0.000 1.117 134 F HN 0.806 nan 8.300 nan 0.000 0.539 135 E N 2.473 122.752 120.200 0.131 0.000 2.299 135 E HA 0.410 4.763 4.350 0.005 0.000 0.260 135 E C -1.056 175.586 176.600 0.069 0.000 0.944 135 E CA -1.159 55.282 56.400 0.068 0.000 0.815 135 E CB 1.351 31.057 29.700 0.010 0.000 1.252 135 E HN 0.609 nan 8.360 nan 0.000 0.418 136 E N 1.365 121.588 120.200 0.039 0.000 2.354 136 E HA 0.229 4.582 4.350 0.005 0.000 0.269 136 E C -0.264 176.331 176.600 -0.009 0.000 1.036 136 E CA -0.502 55.919 56.400 0.034 0.000 0.876 136 E CB 0.713 30.427 29.700 0.023 0.000 1.009 136 E HN 0.390 nan 8.360 nan 0.000 0.416 137 I N 2.800 123.363 120.570 -0.011 0.000 2.452 137 I HA -0.014 4.159 4.170 0.005 0.000 0.287 137 I C 0.577 176.548 176.117 -0.243 0.000 1.079 137 I CA -0.174 61.047 61.300 -0.133 0.000 1.387 137 I CB 1.045 38.990 38.000 -0.092 0.000 1.404 137 I HN 0.536 nan 8.210 nan 0.000 0.522 138 S N 5.090 120.603 115.700 -0.312 0.000 2.523 138 S HA 0.124 4.597 4.470 0.005 0.000 0.275 138 S C 0.471 174.821 174.600 -0.417 0.000 1.281 138 S CA -0.475 57.563 58.200 -0.269 0.000 1.050 138 S CB 0.451 63.547 63.200 -0.173 0.000 0.937 138 S HN 0.641 nan 8.310 nan 0.000 0.492 139 N N 3.110 121.665 118.700 -0.242 0.000 2.328 139 N HA 0.166 4.909 4.740 0.005 0.000 0.247 139 N C 1.269 176.744 175.510 -0.059 0.000 1.165 139 N CA 0.080 53.038 53.050 -0.154 0.000 0.873 139 N CB 0.079 38.497 38.487 -0.115 0.000 1.125 139 N HN 0.504 nan 8.380 nan 0.000 0.513 140 S N -0.863 114.802 115.700 -0.059 0.000 2.387 140 S HA -0.169 4.304 4.470 0.005 0.000 0.230 140 S C 1.829 176.438 174.600 0.015 0.000 1.035 140 S CA 2.032 60.221 58.200 -0.020 0.000 1.014 140 S CB -0.287 62.901 63.200 -0.020 0.000 0.836 140 S HN 0.599 nan 8.310 nan 0.000 0.466 141 S N -0.210 115.523 115.700 0.055 0.000 2.481 141 S HA 0.236 4.709 4.470 0.005 0.000 0.231 141 S C 1.681 176.327 174.600 0.076 0.000 0.996 141 S CA 1.071 59.324 58.200 0.089 0.000 0.942 141 S CB -0.752 62.545 63.200 0.161 0.000 0.768 141 S HN 1.315 nan 8.310 nan 0.000 0.520 142 G N 1.663 110.493 108.800 0.051 0.000 2.153 142 G HA2 -0.291 3.672 3.960 0.005 0.000 0.252 142 G HA3 -0.291 3.672 3.960 0.005 0.000 0.252 142 G C 0.747 175.615 174.900 -0.054 0.000 0.994 142 G CA 0.401 45.487 45.100 -0.023 0.000 0.698 142 G HN 0.575 nan 8.290 nan 0.000 0.521 143 R N -1.155 119.379 120.500 0.057 0.000 2.334 143 R HA 0.329 4.672 4.340 0.005 0.000 0.216 143 R C -0.026 176.138 176.300 -0.227 0.000 0.905 143 R CA -0.008 56.091 56.100 -0.002 0.000 1.064 143 R CB 0.312 30.578 30.300 -0.057 0.000 1.046 143 R HN 0.384 nan 8.270 nan 0.000 0.508 144 F N 0.466 120.206 119.950 -0.350 0.000 2.411 144 F HA 0.380 4.910 4.527 0.005 0.000 0.352 144 F C -0.262 175.179 175.800 -0.599 0.000 1.123 144 F CA -0.911 56.911 58.000 -0.297 0.000 1.044 144 F CB 0.990 39.880 39.000 -0.183 0.000 1.135 144 F HN -0.228 nan 8.300 nan 0.000 0.461 145 F N 4.231 124.181 119.950 0.000 0.000 2.493 145 F HA 0.596 5.126 4.527 0.005 0.000 0.329 145 F C -0.359 175.405 175.800 -0.059 0.000 1.126 145 F CA -0.819 57.172 58.000 -0.016 0.000 0.937 145 F CB 1.530 40.505 39.000 -0.043 0.000 1.146 145 F HN 0.186 nan 8.300 nan 0.000 0.442 146 I N 4.635 125.273 120.570 0.113 0.000 2.406 146 I HA 0.430 4.603 4.170 0.005 0.000 0.290 146 I C -0.742 175.446 176.117 0.118 0.000 0.999 146 I CA -0.522 60.817 61.300 0.066 0.000 1.124 146 I CB 1.849 39.908 38.000 0.099 0.000 1.289 146 I HN 0.462 nan 8.210 nan 0.000 0.441 147 I N 6.396 127.030 120.570 0.106 0.000 2.362 147 I HA 0.315 4.488 4.170 0.005 0.000 0.289 147 I C -0.571 175.626 176.117 0.134 0.000 0.994 147 I CA -0.494 60.883 61.300 0.129 0.000 1.158 147 I CB 1.007 39.091 38.000 0.139 0.000 1.315 147 I HN 0.484 nan 8.210 nan 0.000 0.451 148 N N 7.343 126.138 118.700 0.158 0.000 2.446 148 N HA 0.428 5.171 4.740 0.005 0.000 0.265 148 N C -0.774 174.866 175.510 0.217 0.000 0.975 148 N CA -0.563 52.599 53.050 0.185 0.000 0.928 148 N CB 2.025 40.668 38.487 0.260 0.000 1.160 148 N HN 0.498 nan 8.380 nan 0.000 0.495 149 K N 0.833 121.382 120.400 0.249 0.000 2.354 149 K HA 0.368 4.691 4.320 0.005 0.000 0.238 149 K C 0.912 177.713 176.600 0.334 0.000 1.068 149 K CA -0.803 55.631 56.287 0.246 0.000 0.925 149 K CB 1.678 34.314 32.500 0.226 0.000 1.286 149 K HN 0.337 nan 8.250 nan 0.000 0.500 150 E N 0.972 121.290 120.200 0.196 0.000 2.038 150 E HA -0.170 4.183 4.350 0.005 0.000 0.195 150 E C 0.547 177.394 176.600 0.411 0.000 1.000 150 E CA 1.277 57.764 56.400 0.145 0.000 0.803 150 E CB 0.016 29.649 29.700 -0.111 0.000 0.750 150 E HN 0.372 nan 8.360 nan 0.000 0.448 151 N N -0.927 118.015 118.700 0.402 0.000 2.275 151 N HA 0.087 4.830 4.740 0.005 0.000 0.236 151 N C -1.062 174.806 175.510 0.598 0.000 1.154 151 N CA 0.021 53.359 53.050 0.480 0.000 0.866 151 N CB 0.837 39.508 38.487 0.307 0.000 1.093 151 N HN 0.125 nan 8.380 nan 0.000 0.515 152 Y N -0.312 120.201 120.300 0.356 0.000 2.480 152 Y HA 0.392 4.945 4.550 0.005 0.000 0.329 152 Y C -1.325 174.317 175.900 -0.429 0.000 1.127 152 Y CA -0.636 57.451 58.100 -0.021 0.000 1.037 152 Y CB 1.751 40.231 38.460 0.034 0.000 1.320 152 Y HN -0.165 nan 8.280 nan 0.000 0.446 153 T N 4.501 118.243 114.554 -1.355 0.000 2.906 153 T HA 0.500 4.853 4.350 0.005 0.000 0.295 153 T C -1.975 172.320 174.700 -0.676 0.000 1.061 153 T CA -0.507 61.016 62.100 -0.960 0.000 1.000 153 T CB 1.626 69.812 68.868 -1.136 0.000 1.103 153 T HN 0.760 nan 8.240 nan 0.000 0.486 154 E N 2.685 122.784 120.200 -0.168 0.000 2.290 154 E HA 0.535 4.888 4.350 0.005 0.000 0.274 154 E C -1.852 174.627 176.600 -0.201 0.000 0.889 154 E CA -0.790 55.557 56.400 -0.087 0.000 0.760 154 E CB 1.648 31.366 29.700 0.030 0.000 1.206 154 E HN 0.465 nan 8.360 nan 0.000 0.419 155 L N 4.740 125.595 121.223 -0.613 0.000 2.305 155 L HA 0.515 4.858 4.340 0.005 0.000 0.284 155 L C -1.385 175.209 176.870 -0.460 0.000 1.013 155 L CA -0.314 54.032 54.840 -0.823 0.000 0.819 155 L CB 1.205 42.228 42.059 -1.726 0.000 1.227 155 L HN 0.438 nan 8.230 nan 0.000 0.417 156 N N 6.457 125.012 118.700 -0.242 0.000 2.362 156 N HA 0.512 5.255 4.740 0.005 0.000 0.298 156 N C -1.164 174.231 175.510 -0.191 0.000 1.048 156 N CA -0.325 52.623 53.050 -0.170 0.000 0.858 156 N CB 2.350 40.795 38.487 -0.069 0.000 1.218 156 N HN 0.544 nan 8.380 nan 0.000 0.488 157 I N 2.122 122.509 120.570 -0.304 0.000 2.411 157 I HA 0.201 4.374 4.170 0.005 0.000 0.284 157 I C 0.454 176.399 176.117 -0.286 0.000 1.012 157 I CA -1.032 59.976 61.300 -0.485 0.000 1.119 157 I CB 1.547 39.157 38.000 -0.649 0.000 1.261 157 I HN 0.173 nan 8.210 nan 0.000 0.448 158 V N 2.581 122.390 119.914 -0.175 0.000 2.863 158 V HA 0.432 4.555 4.120 0.005 0.000 0.307 158 V C 0.820 176.856 176.094 -0.096 0.000 1.061 158 V CA -0.535 61.708 62.300 -0.095 0.000 1.024 158 V CB 1.452 33.264 31.823 -0.018 0.000 1.049 158 V HN 1.054 nan 8.190 nan 0.000 0.471 159 N N 0.984 119.644 118.700 -0.066 0.000 2.696 159 N HA -0.162 4.581 4.740 0.005 0.000 0.256 159 N C -0.339 175.140 175.510 -0.051 0.000 1.031 159 N CA 0.131 53.154 53.050 -0.044 0.000 0.730 159 N CB -0.664 37.812 38.487 -0.018 0.000 0.894 159 N HN 0.775 nan 8.380 nan 0.000 0.544 160 L N 1.220 122.404 121.223 -0.065 0.000 2.615 160 L HA -0.096 4.247 4.340 0.005 0.000 0.284 160 L C 0.711 177.571 176.870 -0.017 0.000 1.237 160 L CA 0.901 55.707 54.840 -0.056 0.000 0.905 160 L CB 0.352 42.379 42.059 -0.053 0.000 1.149 160 L HN 0.269 nan 8.230 nan 0.000 0.499 161 Q N 4.047 123.850 119.800 0.005 0.000 2.333 161 Q HA 0.218 4.561 4.340 0.005 0.000 0.268 161 Q C 0.755 176.779 176.000 0.040 0.000 1.007 161 Q CA -0.323 55.496 55.803 0.027 0.000 0.810 161 Q CB 2.439 31.203 28.738 0.044 0.000 1.264 161 Q HN 0.685 nan 8.270 nan 0.000 0.452 162 I N 2.047 122.636 120.570 0.032 0.000 2.614 162 I HA -0.260 3.913 4.170 0.005 0.000 0.258 162 I C 1.754 177.897 176.117 0.043 0.000 1.189 162 I CA 1.619 62.940 61.300 0.036 0.000 1.462 162 I CB 0.401 38.416 38.000 0.026 0.000 1.092 162 I HN 0.696 nan 8.210 nan 0.000 0.442 163 T N -1.355 113.224 114.554 0.042 0.000 2.809 163 T HA -0.127 4.226 4.350 0.005 0.000 0.260 163 T C 1.548 176.281 174.700 0.055 0.000 1.039 163 T CA 1.220 63.344 62.100 0.041 0.000 1.141 163 T CB -0.378 68.510 68.868 0.034 0.000 0.869 163 T HN 0.604 nan 8.240 nan 0.000 0.437 164 E N 0.618 120.862 120.200 0.074 0.000 2.307 164 E HA 0.051 4.404 4.350 0.005 0.000 0.195 164 E C 1.177 177.868 176.600 0.151 0.000 0.975 164 E CA 0.412 56.871 56.400 0.099 0.000 0.878 164 E CB 0.042 29.808 29.700 0.111 0.000 0.845 164 E HN 0.352 nan 8.360 nan 0.000 0.488 165 D N 1.381 121.878 120.400 0.162 0.000 2.216 165 D HA 0.106 4.749 4.640 0.005 0.000 0.208 165 D C -1.708 174.768 176.300 0.292 0.000 0.960 165 D CA -0.199 53.950 54.000 0.248 0.000 0.861 165 D CB -1.179 39.708 40.800 0.145 0.000 0.985 165 D HN 0.163 nan 8.370 nan 0.000 0.493 166 P HA 0.319 nan 4.420 nan 0.000 0.268 166 P C 0.397 177.796 177.300 0.166 0.000 1.208 166 P CA 0.685 63.892 63.100 0.177 0.000 0.777 166 P CB 0.849 32.609 31.700 0.100 0.000 0.875 167 G N 0.391 109.294 108.800 0.172 0.000 2.325 167 G HA2 0.015 3.978 3.960 0.005 0.000 0.285 167 G HA3 0.015 3.978 3.960 0.005 0.000 0.285 167 G C -1.652 173.320 174.900 0.120 0.000 1.303 167 G CA -0.715 44.425 45.100 0.067 0.000 0.970 167 G HN 0.549 nan 8.290 nan 0.000 0.490 168 E N -0.082 120.129 120.200 0.019 0.000 2.109 168 E HA 0.590 4.943 4.350 0.005 0.000 0.278 168 E C -1.202 175.487 176.600 0.148 0.000 0.954 168 E CA -0.556 55.937 56.400 0.154 0.000 0.779 168 E CB 0.682 30.471 29.700 0.147 0.000 1.093 168 E HN 0.396 nan 8.360 nan 0.000 0.401 169 Y N 2.452 122.930 120.300 0.297 0.000 2.360 169 Y HA 0.229 4.782 4.550 0.005 0.000 0.337 169 Y C 0.137 176.224 175.900 0.311 0.000 1.039 169 Y CA -0.757 57.555 58.100 0.353 0.000 1.109 169 Y CB 1.546 40.213 38.460 0.344 0.000 1.201 169 Y HN 0.502 nan 8.280 nan 0.000 0.458 170 E N 1.531 121.915 120.200 0.305 0.000 2.288 170 E HA 0.688 5.041 4.350 0.005 0.000 0.268 170 E C -1.358 175.099 176.600 -0.238 0.000 0.885 170 E CA -1.146 55.194 56.400 -0.099 0.000 0.767 170 E CB 1.476 30.759 29.700 -0.696 0.000 1.220 170 E HN 0.599 nan 8.360 nan 0.000 0.427 171 c N 1.731 119.999 118.600 -0.554 0.000 2.355 171 c HA 0.700 5.273 4.570 0.005 0.000 0.332 171 c C -0.295 173.560 174.090 -0.393 0.000 1.255 171 c CA -0.847 54.961 56.329 -0.869 0.000 1.792 171 c CB -0.419 41.325 42.510 -1.277 0.000 2.300 171 c HN 0.926 nan 8.230 nan 0.000 0.515 172 N N 1.443 119.984 118.700 -0.265 0.000 2.407 172 N HA 0.614 5.357 4.740 0.005 0.000 0.277 172 N C -0.568 174.810 175.510 -0.220 0.000 0.995 172 N CA -0.103 52.823 53.050 -0.207 0.000 0.903 172 N CB 1.431 39.804 38.487 -0.190 0.000 1.218 172 N HN 1.114 nan 8.380 nan 0.000 0.487 173 A N 2.742 125.319 122.820 -0.404 0.000 2.260 173 A HA 0.577 4.900 4.320 0.005 0.000 0.314 173 A C -0.573 176.724 177.584 -0.479 0.000 1.257 173 A CA -0.320 51.248 52.037 -0.782 0.000 0.871 173 A CB 0.599 18.910 19.000 -1.148 0.000 1.166 173 A HN 0.586 nan 8.150 nan 0.000 0.522 174 T N 3.064 117.361 114.554 -0.427 0.000 2.861 174 T HA 0.585 4.938 4.350 0.005 0.000 0.287 174 T C -0.302 174.223 174.700 -0.291 0.000 1.003 174 T CA -0.684 61.243 62.100 -0.288 0.000 0.977 174 T CB 1.296 70.043 68.868 -0.202 0.000 0.996 174 T HN 0.921 nan 8.240 nan 0.000 0.448 175 N N -0.281 118.274 118.700 -0.241 0.000 3.038 175 N HA 0.326 5.069 4.740 0.005 0.000 0.307 175 N C 1.120 176.529 175.510 -0.169 0.000 1.441 175 N CA -0.639 52.271 53.050 -0.232 0.000 0.772 175 N CB 0.330 38.663 38.487 -0.257 0.000 1.651 175 N HN 0.364 nan 8.380 nan 0.000 0.593 176 S N -1.039 114.567 115.700 -0.158 0.000 2.500 176 S HA -0.049 4.424 4.470 0.005 0.000 0.239 176 S C 1.271 175.818 174.600 -0.089 0.000 0.989 176 S CA 0.461 58.593 58.200 -0.113 0.000 0.951 176 S CB -0.536 62.603 63.200 -0.103 0.000 0.759 176 S HN 0.519 nan 8.310 nan 0.000 0.523 177 I N 1.029 121.543 120.570 -0.093 0.000 2.867 177 I HA 0.397 4.569 4.170 0.005 0.000 0.265 177 I C 1.484 177.559 176.117 -0.069 0.000 1.162 177 I CA 0.789 62.049 61.300 -0.067 0.000 1.471 177 I CB -1.371 36.599 38.000 -0.050 0.000 1.123 177 I HN 0.552 nan 8.210 nan 0.000 0.440 178 G N 0.127 108.872 108.800 -0.091 0.000 2.348 178 G HA2 0.452 4.415 3.960 0.005 0.000 0.296 178 G HA3 0.452 4.415 3.960 0.005 0.000 0.296 178 G C -1.407 173.421 174.900 -0.121 0.000 1.258 178 G CA 0.265 45.311 45.100 -0.090 0.000 0.868 178 G HN 0.240 nan 8.290 nan 0.000 0.488 179 S N -1.502 114.127 115.700 -0.118 0.000 2.618 179 S HA 0.964 5.437 4.470 0.005 0.000 0.277 179 S C -0.513 174.002 174.600 -0.142 0.000 1.138 179 S CA 0.133 58.242 58.200 -0.151 0.000 0.844 179 S CB 1.791 64.906 63.200 -0.142 0.000 1.127 179 S HN 2.450 nan 8.310 nan 0.000 0.474 180 A N 0.829 123.544 122.820 -0.176 0.000 2.539 180 A HA 0.960 5.283 4.320 0.005 0.000 0.296 180 A C -0.500 176.974 177.584 -0.183 0.000 1.073 180 A CA -0.461 51.483 52.037 -0.155 0.000 0.700 180 A CB 1.536 20.454 19.000 -0.137 0.000 1.296 180 A HN 2.082 nan 8.150 nan 0.000 0.405 181 S N -0.447 115.144 115.700 -0.182 0.000 2.550 181 S HA 0.844 5.317 4.470 0.005 0.000 0.270 181 S C -0.624 173.825 174.600 -0.251 0.000 1.145 181 S CA -0.072 57.988 58.200 -0.234 0.000 0.852 181 S CB 1.030 64.057 63.200 -0.288 0.000 1.119 181 S HN 2.245 nan 8.310 nan 0.000 0.465 182 V N -1.144 118.580 119.914 -0.316 0.000 3.160 182 V HA 1.021 5.144 4.120 0.005 0.000 0.310 182 V C -0.424 175.494 176.094 -0.293 0.000 1.181 182 V CA -0.462 61.612 62.300 -0.375 0.000 1.047 182 V CB 1.278 32.663 31.823 -0.730 0.000 1.068 182 V HN 1.560 nan 8.190 nan 0.000 0.441 183 S N 0.046 115.667 115.700 -0.132 0.000 2.632 183 S HA 0.877 5.350 4.470 0.005 0.000 0.289 183 S C -0.597 174.151 174.600 0.246 0.000 1.115 183 S CA -0.623 57.618 58.200 0.069 0.000 0.889 183 S CB 2.028 65.312 63.200 0.140 0.000 1.116 183 S HN 1.123 nan 8.310 nan 0.000 0.486 184 T N 1.403 116.137 114.554 0.299 0.000 2.881 184 T HA 0.541 4.894 4.350 0.005 0.000 0.290 184 T C -0.842 174.023 174.700 0.274 0.000 1.000 184 T CA -0.529 61.734 62.100 0.272 0.000 0.978 184 T CB 1.478 70.501 68.868 0.258 0.000 0.997 184 T HN 0.603 nan 8.240 nan 0.000 0.443 185 V N 4.129 124.161 119.914 0.197 0.000 2.432 185 V HA 0.419 4.542 4.120 0.005 0.000 0.275 185 V C -0.248 175.945 176.094 0.164 0.000 1.043 185 V CA -0.715 61.697 62.300 0.188 0.000 0.925 185 V CB 1.152 33.053 31.823 0.130 0.000 0.985 185 V HN 0.659 nan 8.190 nan 0.000 0.466 186 L N 6.645 127.995 121.223 0.212 0.000 2.272 186 L HA 0.591 4.934 4.340 0.005 0.000 0.289 186 L C -0.143 176.801 176.870 0.122 0.000 1.032 186 L CA -0.078 54.851 54.840 0.149 0.000 0.810 186 L CB 1.084 43.243 42.059 0.166 0.000 1.205 186 L HN 0.684 nan 8.230 nan 0.000 0.422 187 R N 4.171 124.715 120.500 0.074 0.000 2.387 187 R HA 0.736 5.079 4.340 0.005 0.000 0.314 187 R C -1.687 174.637 176.300 0.040 0.000 0.958 187 R CA -0.634 55.501 56.100 0.057 0.000 0.846 187 R CB 1.507 31.834 30.300 0.045 0.000 1.147 187 R HN 0.566 nan 8.270 nan 0.000 0.447 188 V N 5.203 125.141 119.914 0.040 0.000 2.483 188 V HA 0.559 4.682 4.120 0.005 0.000 0.295 188 V C 0.194 176.300 176.094 0.020 0.000 1.035 188 V CA -0.665 61.650 62.300 0.025 0.000 0.896 188 V CB 1.614 33.454 31.823 0.028 0.000 0.986 188 V HN 0.798 nan 8.190 nan 0.000 0.447 189 R N 2.104 122.611 120.500 0.012 0.000 2.930 189 R HA 0.856 5.199 4.340 0.005 0.000 0.257 189 R C -0.997 175.307 176.300 0.006 0.000 1.107 189 R CA -0.790 55.316 56.100 0.010 0.000 0.999 189 R CB 2.153 32.458 30.300 0.008 0.000 1.209 189 R HN 0.434 nan 8.270 nan 0.000 0.486 190 V N 0.000 119.918 119.914 0.006 0.000 2.409 190 V HA 0.000 4.123 4.120 0.005 0.000 0.244 190 V CA 0.000 62.302 62.300 0.004 0.000 1.235 190 V CB 0.000 31.823 31.823 0.001 0.000 1.184 190 V HN 0.000 nan 8.190 nan 0.000 0.556