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 1lil_1_A DATA FIRST_RESID 2 DATA SEQUENCE YEVTQPPSXL SVSPGQTARI TcSGEKLGDA YVCWYQQRPG QSPVVVIYQD DATA SEQUENCE NRRPSGIPER FSGSSSGNTA TLTISGTQTL DEADYYcQVW DSNSVVFGGG DATA SEQUENCE TKLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHRS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP TECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 2 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 2 Y CB 0.000 38.451 38.460 -0.014 0.000 1.050 3 E N 1.440 121.720 120.200 0.132 0.000 2.376 3 E HA 0.344 4.694 4.350 0.001 0.000 0.266 3 E C -0.991 175.657 176.600 0.080 0.000 1.009 3 E CA -0.090 56.358 56.400 0.080 0.000 0.902 3 E CB 1.432 31.170 29.700 0.063 0.000 0.972 3 E HN 0.397 nan 8.360 nan 0.000 0.439 4 V N 3.808 123.761 119.914 0.064 0.000 2.347 4 V HA 0.116 4.237 4.120 0.001 0.000 0.280 4 V C 0.072 176.198 176.094 0.053 0.000 1.021 4 V CA -0.548 61.782 62.300 0.049 0.000 0.847 4 V CB 1.582 33.423 31.823 0.032 0.000 0.990 4 V HN 0.608 nan 8.190 nan 0.000 0.444 5 T N 4.812 119.396 114.554 0.049 0.000 3.316 5 T HA 0.250 4.600 4.350 0.001 0.000 0.341 5 T C -0.091 174.646 174.700 0.062 0.000 1.397 5 T CA -0.094 62.037 62.100 0.052 0.000 1.085 5 T CB 0.017 68.910 68.868 0.042 0.000 1.160 5 T HN 0.676 nan 8.240 nan 0.000 0.694 6 Q N 3.273 123.118 119.800 0.075 0.000 2.274 6 Q HA 0.276 4.616 4.340 0.001 0.000 0.256 6 Q C -2.302 173.742 176.000 0.073 0.000 0.927 6 Q CA -2.198 53.663 55.803 0.095 0.000 0.939 6 Q CB 0.755 29.566 28.738 0.122 0.000 1.201 6 Q HN 0.251 nan 8.270 nan 0.000 0.426 7 P HA -0.097 nan 4.420 nan 0.000 0.270 7 P C -2.356 174.948 177.300 0.006 0.000 1.216 7 P CA -0.630 62.484 63.100 0.023 0.000 0.788 7 P CB 0.205 31.916 31.700 0.018 0.000 0.883 8 P HA -0.013 nan 4.420 nan 0.000 0.214 8 P C 0.128 177.374 177.300 -0.090 0.000 1.163 8 P CA 0.949 64.013 63.100 -0.060 0.000 0.881 8 P CB 0.129 31.776 31.700 -0.087 0.000 0.775 12 S N 3.161 118.790 115.700 -0.118 0.000 3.869 12 S HA 0.359 4.830 4.470 0.001 0.000 0.241 12 S C 0.151 174.715 174.600 -0.059 0.000 1.363 12 S CA -0.073 58.070 58.200 -0.095 0.000 0.894 12 S CB 0.318 63.457 63.200 -0.102 0.000 1.519 12 S HN 0.495 nan 8.310 nan 0.000 0.470 13 V N 3.038 122.920 119.914 -0.053 0.000 3.083 13 V HA 0.430 4.550 4.120 0.001 0.000 0.306 13 V C 0.286 176.367 176.094 -0.022 0.000 1.077 13 V CA -0.088 62.185 62.300 -0.045 0.000 1.073 13 V CB 1.711 33.500 31.823 -0.058 0.000 1.081 13 V HN 0.656 nan 8.190 nan 0.000 0.474 14 S N 4.685 120.372 115.700 -0.021 0.000 2.565 14 S HA 0.474 4.944 4.470 0.001 0.000 0.290 14 S C -2.678 171.915 174.600 -0.013 0.000 1.150 14 S CA -1.111 57.084 58.200 -0.007 0.000 1.058 14 S CB 1.404 64.603 63.200 -0.003 0.000 1.032 14 S HN 0.744 nan 8.310 nan 0.000 0.510 15 P HA 0.080 nan 4.420 nan 0.000 0.212 15 P C 0.856 178.145 177.300 -0.017 0.000 1.069 15 P CA 1.100 64.197 63.100 -0.006 0.000 1.331 15 P CB -0.665 31.038 31.700 0.004 0.000 1.513 16 G N 1.832 110.614 108.800 -0.030 0.000 3.514 16 G HA2 -0.141 3.820 3.960 0.001 0.000 0.197 16 G HA3 -0.141 3.820 3.960 0.001 0.000 0.197 16 G C 0.009 174.876 174.900 -0.055 0.000 1.098 16 G CA -0.573 44.502 45.100 -0.042 0.000 0.884 16 G HN 0.458 nan 8.290 nan 0.000 0.433 17 Q N 1.363 121.132 119.800 -0.052 0.000 2.624 17 Q HA 0.445 4.785 4.340 0.001 0.000 0.256 17 Q C 0.591 176.539 176.000 -0.085 0.000 1.119 17 Q CA 1.001 56.767 55.803 -0.062 0.000 0.995 17 Q CB 0.206 28.910 28.738 -0.056 0.000 1.318 17 Q HN 0.544 nan 8.270 nan 0.000 0.534 18 T N -2.109 112.388 114.554 -0.095 0.000 2.767 18 T HA 0.673 5.024 4.350 0.001 0.000 0.284 18 T C 0.044 174.664 174.700 -0.132 0.000 0.973 18 T CA -0.646 61.379 62.100 -0.124 0.000 0.996 18 T CB 1.005 69.800 68.868 -0.122 0.000 0.927 18 T HN 0.668 nan 8.240 nan 0.000 0.456 19 A N 2.921 125.643 122.820 -0.164 0.000 2.504 19 A HA 0.523 4.843 4.320 0.001 0.000 0.242 19 A C 0.891 178.368 177.584 -0.179 0.000 1.100 19 A CA -0.285 51.641 52.037 -0.184 0.000 0.786 19 A CB -0.031 18.816 19.000 -0.256 0.000 1.050 19 A HN 0.869 nan 8.150 nan 0.000 0.512 20 R N 0.105 120.501 120.500 -0.174 0.000 2.499 20 R HA 0.275 4.616 4.340 0.001 0.000 0.252 20 R C -1.321 174.897 176.300 -0.136 0.000 1.309 20 R CA -0.145 55.866 56.100 -0.148 0.000 1.425 20 R CB -0.694 29.545 30.300 -0.102 0.000 1.392 20 R HN 0.646 nan 8.270 nan 0.000 0.766 21 I N 0.630 121.075 120.570 -0.207 0.000 2.441 21 I HA 0.284 4.454 4.170 0.001 0.000 0.287 21 I C 0.380 176.455 176.117 -0.070 0.000 1.049 21 I CA -0.062 61.159 61.300 -0.131 0.000 1.381 21 I CB 1.587 39.486 38.000 -0.168 0.000 1.409 21 I HN 0.133 nan 8.210 nan 0.000 0.523 22 T N 5.503 120.152 114.554 0.159 0.000 2.909 22 T HA 0.340 4.690 4.350 0.001 0.000 0.299 22 T C -1.301 173.603 174.700 0.341 0.000 1.073 22 T CA -0.392 61.865 62.100 0.262 0.000 0.999 22 T CB 1.448 70.383 68.868 0.111 0.000 1.098 22 T HN 0.708 nan 8.240 nan 0.000 0.477 23 c N 3.631 122.443 118.600 0.352 0.000 2.281 23 c HA 0.780 5.350 4.570 0.001 0.000 0.323 23 c C 0.024 174.177 174.090 0.105 0.000 1.270 23 c CA -0.305 56.125 56.329 0.168 0.000 1.559 23 c CB -0.355 42.173 42.510 0.030 0.000 2.239 23 c HN 0.853 nan 8.230 nan 0.000 0.488 24 S N 4.142 119.885 115.700 0.072 0.000 2.269 24 S HA 0.505 4.975 4.470 0.001 0.000 0.194 24 S C 0.325 174.944 174.600 0.032 0.000 1.547 24 S CA -0.323 57.905 58.200 0.046 0.000 1.186 24 S CB 0.854 64.082 63.200 0.045 0.000 1.069 24 S HN 1.040 nan 8.310 nan 0.000 0.473 25 G N 0.985 109.796 108.800 0.018 0.000 2.477 25 G HA2 0.403 4.364 3.960 0.001 0.000 0.304 25 G HA3 0.403 4.364 3.960 0.001 0.000 0.304 25 G C 0.672 175.578 174.900 0.010 0.000 1.175 25 G CA -0.579 44.534 45.100 0.021 0.000 0.907 25 G HN 0.404 nan 8.290 nan 0.000 0.509 26 E N 0.258 120.479 120.200 0.036 0.000 2.118 26 E HA -0.104 4.246 4.350 0.001 0.000 0.195 26 E C 0.980 177.565 176.600 -0.026 0.000 0.992 26 E CA 1.084 57.504 56.400 0.034 0.000 0.804 26 E CB 0.031 29.789 29.700 0.097 0.000 0.741 26 E HN 0.360 nan 8.360 nan 0.000 0.458 27 K N 0.107 120.434 120.400 -0.122 0.000 2.934 27 K HA 0.249 4.569 4.320 0.001 0.000 0.210 27 K C 0.537 176.996 176.600 -0.236 0.000 1.122 27 K CA -0.174 55.972 56.287 -0.236 0.000 1.033 27 K CB 0.047 32.219 32.500 -0.546 0.000 0.779 27 K HN -0.094 nan 8.250 nan 0.000 0.459 28 L N 0.590 121.723 121.223 -0.149 0.000 2.886 28 L HA -0.096 4.244 4.340 0.001 0.000 0.248 28 L C 0.544 177.325 176.870 -0.147 0.000 1.197 28 L CA 0.695 55.454 54.840 -0.134 0.000 0.848 28 L CB -0.358 41.658 42.059 -0.071 0.000 1.020 28 L HN 0.280 nan 8.230 nan 0.000 0.464 29 G N -0.977 107.723 108.800 -0.166 0.000 2.335 29 G HA2 0.441 4.402 3.960 0.001 0.000 0.316 29 G HA3 0.441 4.402 3.960 0.001 0.000 0.316 29 G C -0.513 174.266 174.900 -0.202 0.000 1.129 29 G CA -0.119 44.892 45.100 -0.149 0.000 0.899 29 G HN 0.347 nan 8.290 nan 0.000 0.448 30 D N -0.575 119.691 120.400 -0.224 0.000 3.029 30 D HA -0.089 4.551 4.640 0.001 0.000 0.216 30 D C 0.137 176.210 176.300 -0.378 0.000 1.076 30 D CA 0.855 54.709 54.000 -0.242 0.000 0.833 30 D CB -1.522 39.191 40.800 -0.146 0.000 1.083 30 D HN 1.039 nan 8.370 nan 0.000 0.443 31 A N 0.451 122.946 122.820 -0.542 0.000 2.488 31 A HA 0.653 4.973 4.320 0.001 0.000 0.298 31 A C -1.489 175.689 177.584 -0.677 0.000 1.044 31 A CA -0.769 50.948 52.037 -0.534 0.000 0.693 31 A CB 1.270 20.116 19.000 -0.255 0.000 1.272 31 A HN 0.122 nan 8.150 nan 0.000 0.402 32 Y N 1.682 122.058 120.300 0.128 0.000 2.478 32 Y HA 0.480 5.030 4.550 0.001 0.000 0.329 32 Y C 0.156 176.127 175.900 0.118 0.000 0.967 32 Y CA -1.012 57.157 58.100 0.114 0.000 1.255 32 Y CB 1.121 39.648 38.460 0.111 0.000 1.103 32 Y HN 0.358 nan 8.280 nan 0.000 0.497 33 V N 3.111 123.095 119.914 0.116 0.000 2.583 33 V HA 0.237 4.357 4.120 0.001 0.000 0.287 33 V C 0.223 176.358 176.094 0.069 0.000 1.051 33 V CA -0.445 61.860 62.300 0.008 0.000 1.010 33 V CB 0.674 32.477 31.823 -0.034 0.000 0.988 33 V HN 0.889 nan 8.190 nan 0.000 0.478 34 C N 3.831 123.087 119.300 -0.073 0.000 2.561 34 C HA 0.633 5.093 4.460 0.001 0.000 0.319 34 C C -0.761 174.046 174.990 -0.305 0.000 1.198 34 C CA -1.043 57.926 59.018 -0.081 0.000 1.665 34 C CB 1.322 28.992 27.740 -0.117 0.000 2.258 34 C HN 0.936 nan 8.230 nan 0.000 0.493 35 W N 1.704 122.895 121.300 -0.182 0.000 2.538 35 W HA 0.560 5.221 4.660 0.001 0.000 0.322 35 W C -0.789 175.603 176.519 -0.211 0.000 1.028 35 W CA -0.252 57.051 57.345 -0.070 0.000 1.228 35 W CB 0.633 30.123 29.460 0.050 0.000 1.356 35 W HN 0.561 nan 8.180 nan 0.000 0.452 36 Y N 2.140 122.621 120.300 0.301 0.000 2.360 36 Y HA 0.358 4.908 4.550 0.001 0.000 0.337 36 Y C 0.291 176.257 175.900 0.111 0.000 1.039 36 Y CA -0.994 57.242 58.100 0.226 0.000 1.109 36 Y CB 1.755 40.403 38.460 0.314 0.000 1.201 36 Y HN 0.346 nan 8.280 nan 0.000 0.458 37 Q N 3.560 123.404 119.800 0.073 0.000 2.337 37 Q HA 0.436 4.777 4.340 0.001 0.000 0.266 37 Q C -1.503 174.440 176.000 -0.095 0.000 1.023 37 Q CA -0.950 54.649 55.803 -0.339 0.000 0.829 37 Q CB 1.909 30.416 28.738 -0.384 0.000 1.306 37 Q HN 0.764 nan 8.270 nan 0.000 0.449 38 Q N 4.162 123.897 119.800 -0.108 0.000 2.337 38 Q HA 0.370 4.710 4.340 0.001 0.000 0.260 38 Q C -1.373 174.620 176.000 -0.012 0.000 0.982 38 Q CA -0.586 55.226 55.803 0.013 0.000 0.734 38 Q CB 1.468 30.270 28.738 0.107 0.000 1.272 38 Q HN 0.669 nan 8.270 nan 0.000 0.461 39 R N 4.149 124.653 120.500 0.007 0.000 2.340 39 R HA 0.248 4.589 4.340 0.001 0.000 0.300 39 R C -2.068 174.257 176.300 0.041 0.000 1.069 39 R CA -1.561 54.557 56.100 0.030 0.000 0.984 39 R CB 0.570 30.897 30.300 0.044 0.000 1.003 39 R HN 0.554 nan 8.270 nan 0.000 0.459 40 P HA -0.217 nan 4.420 nan 0.000 0.061 40 P C -0.140 177.188 177.300 0.047 0.000 0.594 40 P CA 1.176 64.308 63.100 0.054 0.000 1.066 40 P CB -0.699 31.037 31.700 0.061 0.000 1.777 41 G N 1.084 109.912 108.800 0.046 0.000 2.330 41 G HA2 -0.133 3.827 3.960 0.001 0.000 0.239 41 G HA3 -0.133 3.827 3.960 0.001 0.000 0.239 41 G C -0.460 174.458 174.900 0.030 0.000 0.818 41 G CA 0.068 45.189 45.100 0.036 0.000 1.189 41 G HN 0.647 nan 8.290 nan 0.000 0.337 42 Q N -0.377 119.440 119.800 0.028 0.000 2.782 42 Q HA 0.665 5.005 4.340 0.001 0.000 0.308 42 Q C 0.212 176.226 176.000 0.023 0.000 0.883 42 Q CA -0.146 55.672 55.803 0.026 0.000 0.755 42 Q CB 1.008 29.765 28.738 0.032 0.000 1.454 42 Q HN 1.187 nan 8.270 nan 0.000 0.452 43 S N 1.681 117.395 115.700 0.023 0.000 2.498 43 S HA 0.384 4.855 4.470 0.001 0.000 0.281 43 S C -2.066 172.560 174.600 0.042 0.000 1.265 43 S CA -0.962 57.252 58.200 0.024 0.000 1.071 43 S CB -0.017 63.199 63.200 0.026 0.000 0.894 43 S HN 0.398 nan 8.310 nan 0.000 0.491 44 P HA 0.194 nan 4.420 nan 0.000 0.272 44 P C -0.765 176.617 177.300 0.136 0.000 1.243 44 P CA -0.457 62.706 63.100 0.105 0.000 0.803 44 P CB 0.301 32.066 31.700 0.109 0.000 0.974 45 V N -0.186 119.833 119.914 0.175 0.000 2.777 45 V HA 0.198 4.319 4.120 0.001 0.000 0.306 45 V C 0.122 176.274 176.094 0.098 0.000 1.112 45 V CA -0.963 61.405 62.300 0.114 0.000 0.917 45 V CB 2.031 33.874 31.823 0.033 0.000 1.018 45 V HN 0.542 nan 8.190 nan 0.000 0.426 46 V N 4.903 124.830 119.914 0.021 0.000 2.546 46 V HA 0.590 4.710 4.120 0.001 0.000 0.284 46 V C 0.671 176.691 176.094 -0.124 0.000 1.050 46 V CA 0.662 62.833 62.300 -0.216 0.000 0.981 46 V CB 1.493 33.108 31.823 -0.348 0.000 0.990 46 V HN 0.993 nan 8.190 nan 0.000 0.474 47 V N 3.102 122.943 119.914 -0.122 0.000 3.635 47 V HA 0.531 4.652 4.120 0.001 0.000 0.266 47 V C 0.471 176.560 176.094 -0.008 0.000 1.316 47 V CA 0.159 62.362 62.300 -0.161 0.000 1.060 47 V CB -0.021 31.532 31.823 -0.449 0.000 0.820 47 V HN 0.710 nan 8.190 nan 0.000 0.447 48 I N 1.262 121.892 120.570 0.100 0.000 2.775 48 I HA 0.602 4.773 4.170 0.001 0.000 0.295 48 I C -1.008 175.257 176.117 0.246 0.000 1.287 48 I CA -0.926 60.485 61.300 0.185 0.000 1.029 48 I CB 1.751 39.891 38.000 0.233 0.000 1.282 48 I HN 0.413 nan 8.210 nan 0.000 0.426 49 Y N 2.006 122.344 120.300 0.063 0.000 2.644 49 Y HA 0.530 5.081 4.550 0.001 0.000 0.338 49 Y C 0.918 176.872 175.900 0.090 0.000 1.119 49 Y CA -0.906 57.226 58.100 0.054 0.000 1.060 49 Y CB 1.128 39.598 38.460 0.016 0.000 1.294 49 Y HN 0.766 nan 8.280 nan 0.000 0.472 50 Q N 0.654 120.623 119.800 0.281 0.000 2.152 50 Q HA -0.399 3.942 4.340 0.001 0.000 0.151 50 Q C -0.170 175.928 176.000 0.163 0.000 0.711 50 Q CA 2.533 58.449 55.803 0.188 0.000 1.423 50 Q CB -0.838 27.896 28.738 -0.007 0.000 1.466 50 Q HN 1.134 nan 8.270 nan 0.000 0.901 51 D N -2.191 118.288 120.400 0.132 0.000 1.800 51 D HA -0.134 4.506 4.640 0.001 0.000 0.234 51 D C 0.533 176.890 176.300 0.094 0.000 0.822 51 D CA 1.476 55.561 54.000 0.141 0.000 1.056 51 D CB -1.508 39.357 40.800 0.108 0.000 1.454 51 D HN 0.638 nan 8.370 nan 0.000 0.736 52 N N -0.397 118.303 118.700 0.001 0.000 2.028 52 N HA 0.123 4.864 4.740 0.001 0.000 0.230 52 N C 0.185 175.626 175.510 -0.114 0.000 1.354 52 N CA -0.206 52.825 53.050 -0.033 0.000 0.855 52 N CB 0.388 38.858 38.487 -0.028 0.000 1.111 52 N HN -0.108 nan 8.380 nan 0.000 0.480 53 R N 0.969 121.310 120.500 -0.264 0.000 2.316 53 R HA 0.281 4.622 4.340 0.001 0.000 0.314 53 R C -0.619 175.370 176.300 -0.518 0.000 1.069 53 R CA -0.371 55.426 56.100 -0.505 0.000 0.959 53 R CB 0.649 30.350 30.300 -0.998 0.000 0.987 53 R HN 0.130 nan 8.270 nan 0.000 0.446 54 R N 4.169 124.541 120.500 -0.213 0.000 2.349 54 R HA 0.288 4.629 4.340 0.001 0.000 0.299 54 R C -1.954 174.482 176.300 0.226 0.000 1.027 54 R CA -1.399 54.720 56.100 0.032 0.000 0.958 54 R CB 0.818 31.151 30.300 0.055 0.000 1.047 54 R HN 0.406 nan 8.270 nan 0.000 0.468 55 P HA 0.167 nan 4.420 nan 0.000 0.289 55 P C -1.070 176.333 177.300 0.172 0.000 1.299 55 P CA -0.522 62.798 63.100 0.367 0.000 0.766 55 P CB 0.650 32.450 31.700 0.165 0.000 1.226 56 S N -2.699 113.066 115.700 0.108 0.000 2.610 56 S HA 0.530 5.001 4.470 0.001 0.000 0.273 56 S C 1.177 175.813 174.600 0.061 0.000 1.274 56 S CA 0.124 58.370 58.200 0.076 0.000 1.023 56 S CB 0.423 63.658 63.200 0.058 0.000 0.962 56 S HN 0.979 nan 8.310 nan 0.000 0.523 57 G N 0.505 109.340 108.800 0.059 0.000 2.225 57 G HA2 -0.212 3.748 3.960 0.001 0.000 0.254 57 G HA3 -0.212 3.748 3.960 0.001 0.000 0.254 57 G C 0.058 175.001 174.900 0.071 0.000 0.988 57 G CA 0.034 45.168 45.100 0.056 0.000 0.625 57 G HN 0.660 nan 8.290 nan 0.000 0.527 58 I N 2.724 123.343 120.570 0.082 0.000 2.472 58 I HA 0.334 4.505 4.170 0.001 0.000 0.290 58 I C -0.986 175.212 176.117 0.136 0.000 1.016 58 I CA -1.846 59.522 61.300 0.113 0.000 1.348 58 I CB 0.479 38.536 38.000 0.095 0.000 1.417 58 I HN -0.007 nan 8.210 nan 0.000 0.521 59 P HA 0.168 nan 4.420 nan 0.000 0.277 59 P C 0.025 177.420 177.300 0.158 0.000 1.276 59 P CA -0.306 62.879 63.100 0.142 0.000 0.788 59 P CB 1.068 32.838 31.700 0.117 0.000 1.114 60 E N -0.139 120.104 120.200 0.072 0.000 2.496 60 E HA 0.067 4.417 4.350 0.001 0.000 0.202 60 E C 0.809 177.389 176.600 -0.034 0.000 1.021 60 E CA -0.087 56.339 56.400 0.043 0.000 1.015 60 E CB 0.025 29.735 29.700 0.017 0.000 1.102 60 E HN 0.296 nan 8.360 nan 0.000 0.452 61 R N -0.846 119.585 120.500 -0.116 0.000 2.275 61 R HA 0.114 4.455 4.340 0.001 0.000 0.199 61 R C 0.197 176.213 176.300 -0.474 0.000 0.989 61 R CA 0.368 56.279 56.100 -0.315 0.000 1.016 61 R CB 0.211 30.239 30.300 -0.453 0.000 0.918 61 R HN -0.063 nan 8.270 nan 0.000 0.473 62 F N 0.644 120.566 119.950 -0.046 0.000 2.399 62 F HA 0.383 4.910 4.527 0.001 0.000 0.328 62 F C 0.438 176.192 175.800 -0.077 0.000 1.084 62 F CA -0.560 57.400 58.000 -0.067 0.000 1.053 62 F CB 1.703 40.689 39.000 -0.023 0.000 1.209 62 F HN -0.135 nan 8.300 nan 0.000 0.502 63 S N 0.036 115.785 115.700 0.081 0.000 2.578 63 S HA 0.744 5.214 4.470 0.001 0.000 0.285 63 S C -0.901 173.658 174.600 -0.069 0.000 1.126 63 S CA -0.941 57.258 58.200 -0.003 0.000 0.878 63 S CB 1.109 64.287 63.200 -0.037 0.000 1.091 63 S HN 1.029 nan 8.310 nan 0.000 0.450 64 G N -0.069 108.701 108.800 -0.050 0.000 2.619 64 G HA2 0.818 4.779 3.960 0.001 0.000 0.296 64 G HA3 0.818 4.779 3.960 0.001 0.000 0.296 64 G C -1.149 173.759 174.900 0.013 0.000 1.334 64 G CA -0.658 44.401 45.100 -0.069 0.000 0.934 64 G HN 0.977 nan 8.290 nan 0.000 0.476 65 S N -1.325 114.404 115.700 0.049 0.000 2.688 65 S HA 0.775 5.246 4.470 0.001 0.000 0.275 65 S C -1.004 173.641 174.600 0.076 0.000 1.175 65 S CA -0.416 57.813 58.200 0.049 0.000 0.818 65 S CB 1.804 65.010 63.200 0.009 0.000 1.157 65 S HN 0.735 nan 8.310 nan 0.000 0.482 66 S N 1.596 117.324 115.700 0.046 0.000 2.386 66 S HA 0.354 4.824 4.470 0.001 0.000 0.152 66 S C -1.298 173.312 174.600 0.017 0.000 1.511 66 S CA -0.412 57.812 58.200 0.039 0.000 1.246 66 S CB 0.580 63.801 63.200 0.034 0.000 1.338 66 S HN 0.551 nan 8.310 nan 0.000 0.409 67 S N 1.958 117.668 115.700 0.016 0.000 2.422 67 S HA 0.469 4.939 4.470 0.001 0.000 0.283 67 S C 1.598 176.200 174.600 0.003 0.000 1.163 67 S CA -0.030 58.174 58.200 0.006 0.000 1.054 67 S CB 0.789 63.992 63.200 0.004 0.000 0.967 67 S HN 0.944 nan 8.310 nan 0.000 0.499 68 G N 4.572 113.369 108.800 -0.005 0.000 3.089 68 G HA2 -0.419 3.541 3.960 0.001 0.000 0.369 68 G HA3 -0.419 3.541 3.960 0.001 0.000 0.369 68 G C 0.629 175.519 174.900 -0.017 0.000 1.391 68 G CA 1.376 46.469 45.100 -0.013 0.000 1.324 68 G HN 0.653 nan 8.290 nan 0.000 0.748 69 N N 0.851 119.545 118.700 -0.009 0.000 2.234 69 N HA 0.351 5.092 4.740 0.001 0.000 0.227 69 N C -0.548 174.968 175.510 0.010 0.000 1.151 69 N CA 0.482 53.526 53.050 -0.010 0.000 0.865 69 N CB 1.111 39.592 38.487 -0.010 0.000 1.066 69 N HN 0.361 nan 8.380 nan 0.000 0.515 70 T N 0.365 114.931 114.554 0.021 0.000 2.864 70 T HA 0.590 4.941 4.350 0.001 0.000 0.299 70 T C -0.669 174.076 174.700 0.075 0.000 1.011 70 T CA -0.634 61.496 62.100 0.049 0.000 0.975 70 T CB 1.340 70.231 68.868 0.039 0.000 0.962 70 T HN 0.084 nan 8.240 nan 0.000 0.448 71 A N 3.646 126.541 122.820 0.126 0.000 2.260 71 A HA 0.675 4.995 4.320 0.001 0.000 0.312 71 A C 0.411 178.184 177.584 0.316 0.000 1.321 71 A CA -0.470 51.696 52.037 0.215 0.000 0.928 71 A CB 0.162 19.293 19.000 0.218 0.000 1.158 71 A HN 0.683 nan 8.150 nan 0.000 0.542 72 T N 3.282 117.948 114.554 0.188 0.000 2.888 72 T HA 0.559 4.909 4.350 0.001 0.000 0.284 72 T C -0.566 174.006 174.700 -0.213 0.000 1.017 72 T CA -0.521 61.602 62.100 0.039 0.000 1.022 72 T CB 1.371 70.229 68.868 -0.018 0.000 1.013 72 T HN 0.558 nan 8.240 nan 0.000 0.465 73 L N 3.407 124.295 121.223 -0.558 0.000 2.325 73 L HA 0.551 4.891 4.340 0.001 0.000 0.281 73 L C -0.744 175.844 176.870 -0.471 0.000 1.004 73 L CA -0.467 53.849 54.840 -0.874 0.000 0.823 73 L CB 1.294 42.187 42.059 -1.943 0.000 1.236 73 L HN 0.761 nan 8.230 nan 0.000 0.415 74 T N 5.458 119.824 114.554 -0.314 0.000 2.859 74 T HA 0.704 5.054 4.350 0.001 0.000 0.281 74 T C -0.032 174.543 174.700 -0.209 0.000 1.005 74 T CA -0.488 61.480 62.100 -0.220 0.000 1.025 74 T CB 2.011 70.785 68.868 -0.158 0.000 0.977 74 T HN 0.494 nan 8.240 nan 0.000 0.458 75 I N 1.465 121.884 120.570 -0.252 0.000 2.607 75 I HA 0.378 4.548 4.170 0.001 0.000 0.290 75 I C -0.202 175.728 176.117 -0.312 0.000 1.129 75 I CA -0.817 60.255 61.300 -0.380 0.000 1.042 75 I CB 2.431 40.217 38.000 -0.356 0.000 1.242 75 I HN 0.543 nan 8.210 nan 0.000 0.421 76 S N 2.570 118.063 115.700 -0.346 0.000 2.651 76 S HA 0.578 5.049 4.470 0.001 0.000 0.291 76 S C 0.543 175.015 174.600 -0.213 0.000 1.141 76 S CA -0.073 57.988 58.200 -0.231 0.000 1.027 76 S CB 1.670 64.754 63.200 -0.193 0.000 1.043 76 S HN 1.072 nan 8.310 nan 0.000 0.530 77 G N 3.046 111.760 108.800 -0.143 0.000 2.369 77 G HA2 -0.237 3.723 3.960 0.001 0.000 0.286 77 G HA3 -0.237 3.723 3.960 0.001 0.000 0.286 77 G C 0.186 175.026 174.900 -0.101 0.000 0.938 77 G CA 0.384 45.420 45.100 -0.106 0.000 1.271 77 G HN 0.960 nan 8.290 nan 0.000 0.488 78 T N -1.348 113.148 114.554 -0.098 0.000 2.817 78 T HA 0.502 4.853 4.350 0.001 0.000 0.295 78 T C 0.355 175.036 174.700 -0.032 0.000 0.958 78 T CA -0.067 61.990 62.100 -0.072 0.000 1.157 78 T CB 1.802 70.624 68.868 -0.075 0.000 0.898 78 T HN 0.562 nan 8.240 nan 0.000 0.536 79 Q N 1.726 121.520 119.800 -0.009 0.000 2.286 79 Q HA 0.486 4.827 4.340 0.001 0.000 0.250 79 Q C 1.710 177.733 176.000 0.037 0.000 1.021 79 Q CA -0.664 55.147 55.803 0.014 0.000 0.930 79 Q CB 0.787 29.539 28.738 0.023 0.000 1.266 79 Q HN 0.735 nan 8.270 nan 0.000 0.491 80 T N 0.113 114.693 114.554 0.044 0.000 2.777 80 T HA -0.097 4.253 4.350 0.001 0.000 0.266 80 T C 1.495 176.241 174.700 0.077 0.000 1.040 80 T CA 0.643 62.777 62.100 0.058 0.000 1.141 80 T CB -0.093 68.808 68.868 0.054 0.000 0.868 80 T HN 0.232 nan 8.240 nan 0.000 0.444 81 L N 1.789 123.057 121.223 0.075 0.000 2.283 81 L HA -0.171 4.170 4.340 0.001 0.000 0.217 81 L C 1.622 178.571 176.870 0.130 0.000 1.104 81 L CA 1.561 56.456 54.840 0.091 0.000 0.772 81 L CB -1.367 40.742 42.059 0.083 0.000 0.899 81 L HN 0.327 nan 8.230 nan 0.000 0.439 82 D N -1.399 119.088 120.400 0.145 0.000 2.333 82 D HA -0.029 4.611 4.640 0.001 0.000 0.208 82 D C 0.690 177.149 176.300 0.264 0.000 0.984 82 D CA 0.054 54.189 54.000 0.224 0.000 0.873 82 D CB 0.183 41.089 40.800 0.176 0.000 0.935 82 D HN 0.349 nan 8.370 nan 0.000 0.521 83 E N 0.633 120.942 120.200 0.181 0.000 2.480 83 E HA 0.319 4.669 4.350 0.001 0.000 0.258 83 E C -0.310 176.391 176.600 0.169 0.000 0.984 83 E CA -0.131 56.371 56.400 0.170 0.000 0.930 83 E CB 0.664 30.432 29.700 0.114 0.000 0.936 83 E HN 0.197 nan 8.360 nan 0.000 0.466 84 A N 3.917 126.856 122.820 0.200 0.000 2.526 84 A HA 0.351 4.671 4.320 0.001 0.000 0.306 84 A C -1.651 175.960 177.584 0.045 0.000 1.088 84 A CA -0.940 51.135 52.037 0.064 0.000 0.600 84 A CB 0.984 19.926 19.000 -0.096 0.000 1.423 84 A HN 0.532 nan 8.150 nan 0.000 0.582 85 D N 0.029 120.343 120.400 -0.143 0.000 2.344 85 D HA 0.591 5.231 4.640 0.001 0.000 0.239 85 D C -1.644 174.405 176.300 -0.418 0.000 1.064 85 D CA 0.373 54.241 54.000 -0.220 0.000 0.829 85 D CB 0.928 41.540 40.800 -0.314 0.000 1.129 85 D HN 0.336 nan 8.370 nan 0.000 0.506 86 Y N 2.002 122.214 120.300 -0.148 0.000 2.367 86 Y HA 0.361 4.912 4.550 0.001 0.000 0.342 86 Y C -0.550 175.363 175.900 0.022 0.000 0.979 86 Y CA -0.529 57.626 58.100 0.092 0.000 1.161 86 Y CB 0.470 39.084 38.460 0.257 0.000 1.155 86 Y HN 0.337 nan 8.280 nan 0.000 0.503 87 Y N 1.766 122.314 120.300 0.414 0.000 2.409 87 Y HA 0.492 5.042 4.550 0.001 0.000 0.339 87 Y C -0.002 175.978 175.900 0.133 0.000 1.033 87 Y CA -1.606 56.748 58.100 0.422 0.000 1.094 87 Y CB 1.320 40.217 38.460 0.728 0.000 1.210 87 Y HN 0.656 nan 8.280 nan 0.000 0.456 88 c N 2.037 120.566 118.600 -0.118 0.000 2.281 88 c HA 0.596 5.166 4.570 0.001 0.000 0.323 88 c C -0.376 173.261 174.090 -0.756 0.000 1.270 88 c CA -0.962 54.821 56.329 -0.911 0.000 1.559 88 c CB 0.013 41.745 42.510 -1.297 0.000 2.239 88 c HN 0.911 nan 8.230 nan 0.000 0.488 89 Q N 2.683 121.993 119.800 -0.816 0.000 2.274 89 Q HA 0.587 4.928 4.340 0.001 0.000 0.256 89 Q C -1.211 174.524 176.000 -0.442 0.000 0.927 89 Q CA -0.303 54.970 55.803 -0.883 0.000 0.939 89 Q CB 1.403 29.778 28.738 -0.604 0.000 1.201 89 Q HN 0.808 nan 8.270 nan 0.000 0.426 90 V N 5.663 125.361 119.914 -0.360 0.000 2.293 90 V HA 0.195 4.316 4.120 0.001 0.000 0.275 90 V C -0.992 175.026 176.094 -0.127 0.000 1.021 90 V CA -0.579 61.611 62.300 -0.184 0.000 0.815 90 V CB 0.550 32.284 31.823 -0.148 0.000 1.025 90 V HN 0.800 nan 8.190 nan 0.000 0.448 91 W N 4.101 125.377 121.300 -0.041 0.000 2.437 91 W HA 0.301 4.961 4.660 0.001 0.000 0.312 91 W C 0.504 177.016 176.519 -0.012 0.000 1.242 91 W CA -0.352 57.030 57.345 0.062 0.000 1.340 91 W CB 0.733 30.340 29.460 0.245 0.000 1.327 91 W HN 0.489 nan 8.180 nan 0.000 0.476 92 D N 4.290 124.868 120.400 0.296 0.000 2.563 92 D HA 0.031 4.672 4.640 0.001 0.000 0.222 92 D C 1.140 177.632 176.300 0.319 0.000 1.145 92 D CA 0.614 54.727 54.000 0.189 0.000 1.001 92 D CB 0.285 41.197 40.800 0.186 0.000 1.049 92 D HN 0.545 nan 8.370 nan 0.000 0.515 93 S N 3.008 118.888 115.700 0.299 0.000 4.157 93 S HA -0.506 3.964 4.470 0.001 0.000 0.538 93 S C 1.723 176.522 174.600 0.333 0.000 1.487 93 S CA 1.852 60.249 58.200 0.328 0.000 3.860 93 S CB -1.383 61.910 63.200 0.156 0.000 1.644 93 S HN 0.719 nan 8.310 nan 0.000 0.457 94 N N 3.317 122.161 118.700 0.240 0.000 2.112 94 N HA -0.262 4.479 4.740 0.001 0.000 0.200 94 N C 0.755 176.396 175.510 0.219 0.000 1.011 94 N CA 1.813 54.978 53.050 0.191 0.000 0.891 94 N CB -1.128 37.448 38.487 0.149 0.000 1.060 94 N HN 2.153 nan 8.380 nan 0.000 0.478 95 S N -1.466 114.387 115.700 0.255 0.000 3.525 95 S HA -0.133 4.337 4.470 0.001 0.000 0.855 95 S C -0.278 174.211 174.600 -0.185 0.000 1.234 95 S CA -0.112 58.107 58.200 0.032 0.000 0.819 95 S CB -1.325 61.921 63.200 0.076 0.000 0.530 95 S HN 1.287 nan 8.310 nan 0.000 0.289 96 V N -0.444 119.252 119.914 -0.364 0.000 2.925 96 V HA 1.002 5.122 4.120 0.001 0.000 0.311 96 V C -0.208 175.759 176.094 -0.211 0.000 1.104 96 V CA -0.560 61.458 62.300 -0.470 0.000 0.954 96 V CB 2.012 33.288 31.823 -0.911 0.000 1.022 96 V HN 1.473 nan 8.190 nan 0.000 0.427 97 V N 3.183 123.001 119.914 -0.159 0.000 3.102 97 V HA 0.759 4.880 4.120 0.001 0.000 0.312 97 V C -1.301 174.788 176.094 -0.009 0.000 1.135 97 V CA -0.487 61.792 62.300 -0.035 0.000 1.022 97 V CB 2.153 33.990 31.823 0.024 0.000 1.056 97 V HN 0.946 nan 8.190 nan 0.000 0.436 98 F N 0.929 120.820 119.950 -0.099 0.000 2.605 98 F HA 0.724 5.251 4.527 0.001 0.000 0.320 98 F C 0.506 176.286 175.800 -0.033 0.000 1.159 98 F CA -0.661 57.285 58.000 -0.090 0.000 0.999 98 F CB 1.503 40.422 39.000 -0.134 0.000 1.258 98 F HN 0.679 nan 8.300 nan 0.000 0.464 99 G N 1.915 110.921 108.800 0.343 0.000 2.690 99 G HA2 0.342 4.302 3.960 0.001 0.000 0.239 99 G HA3 0.342 4.302 3.960 0.001 0.000 0.239 99 G C 0.920 176.026 174.900 0.343 0.000 1.233 99 G CA -0.042 45.203 45.100 0.241 0.000 0.847 99 G HN 1.086 nan 8.290 nan 0.000 0.588 100 G N -1.091 107.844 108.800 0.226 0.000 2.813 100 G HA2 0.514 4.475 3.960 0.001 0.000 0.209 100 G HA3 0.514 4.475 3.960 0.001 0.000 0.209 100 G C 0.889 175.926 174.900 0.228 0.000 1.150 100 G CA 0.869 46.096 45.100 0.212 0.000 0.785 100 G HN 1.913 nan 8.290 nan 0.000 0.535 101 G N -1.957 106.918 108.800 0.125 0.000 2.440 101 G HA2 0.300 4.261 3.960 0.001 0.000 0.684 101 G HA3 0.300 4.261 3.960 0.001 0.000 0.684 101 G C -0.691 174.190 174.900 -0.032 0.000 1.309 101 G CA -0.297 44.696 45.100 -0.178 0.000 0.931 101 G HN 0.657 nan 8.290 nan 0.000 0.612 102 T N 0.473 115.005 114.554 -0.037 0.000 3.337 102 T HA 0.261 4.611 4.350 0.001 0.000 0.321 102 T C 0.044 174.759 174.700 0.026 0.000 0.852 102 T CA -0.530 61.584 62.100 0.024 0.000 1.242 102 T CB 0.824 69.746 68.868 0.090 0.000 0.979 102 T HN 0.810 nan 8.240 nan 0.000 0.508 103 K N 3.727 124.112 120.400 -0.026 0.000 2.160 103 K HA 0.194 4.514 4.320 0.001 0.000 0.263 103 K C 0.183 176.776 176.600 -0.011 0.000 1.120 103 K CA -0.240 56.036 56.287 -0.017 0.000 1.115 103 K CB -0.225 32.245 32.500 -0.051 0.000 0.971 103 K HN 0.516 nan 8.250 nan 0.000 0.400 104 L N 4.719 125.985 121.223 0.071 0.000 2.410 104 L HA 0.101 4.441 4.340 0.001 0.000 0.273 104 L C -0.310 176.577 176.870 0.027 0.000 1.144 104 L CA 0.545 55.405 54.840 0.033 0.000 0.863 104 L CB 0.675 42.763 42.059 0.048 0.000 1.140 104 L HN 0.761 nan 8.230 nan 0.000 0.463 105 T N 3.463 118.002 114.554 -0.024 0.000 2.538 105 T HA 0.495 4.845 4.350 0.001 0.000 0.237 105 T C -0.295 174.404 174.700 -0.002 0.000 0.818 105 T CA -0.873 61.219 62.100 -0.013 0.000 1.193 105 T CB 0.493 69.306 68.868 -0.091 0.000 1.497 105 T HN 0.382 nan 8.240 nan 0.000 0.503 106 L N -0.149 121.104 121.223 0.050 0.000 2.365 106 L HA 0.703 5.044 4.340 0.001 0.000 0.267 106 L C 0.948 177.888 176.870 0.116 0.000 1.033 106 L CA -0.398 54.501 54.840 0.097 0.000 0.802 106 L CB 1.550 43.655 42.059 0.077 0.000 1.267 106 L HN 1.016 nan 8.230 nan 0.000 0.457 107 G N 0.011 108.902 108.800 0.153 0.000 4.731 107 G HA2 0.123 4.083 3.960 0.001 0.000 0.219 107 G HA3 0.123 4.083 3.960 0.001 0.000 0.219 107 G C -0.656 174.287 174.900 0.072 0.000 0.668 107 G CA -0.085 45.076 45.100 0.102 0.000 0.964 107 G HN 0.345 nan 8.290 nan 0.000 0.679 108 Q N 0.288 120.156 119.800 0.113 0.000 2.805 108 Q HA 0.187 4.527 4.340 0.001 0.000 0.257 108 Q C -2.964 173.140 176.000 0.172 0.000 0.977 108 Q CA -0.793 55.037 55.803 0.046 0.000 0.901 108 Q CB 2.636 31.256 28.738 -0.196 0.000 1.778 108 Q HN 0.160 nan 8.270 nan 0.000 0.441 109 P HA -0.022 nan 4.420 nan 0.000 0.269 109 P C -0.723 176.740 177.300 0.272 0.000 1.205 109 P CA 0.201 63.390 63.100 0.148 0.000 0.780 109 P CB 0.587 32.344 31.700 0.095 0.000 0.858 110 K N 0.804 121.333 120.400 0.214 0.000 2.234 110 K HA 0.525 4.846 4.320 0.001 0.000 0.282 110 K C -0.784 175.956 176.600 0.235 0.000 1.039 110 K CA -0.569 55.857 56.287 0.231 0.000 0.928 110 K CB 0.441 33.012 32.500 0.118 0.000 1.039 110 K HN 0.540 nan 8.250 nan 0.000 0.470 111 A N 3.237 126.237 122.820 0.300 0.000 2.332 111 A HA 0.620 4.940 4.320 0.001 0.000 0.300 111 A C -0.674 177.018 177.584 0.180 0.000 1.153 111 A CA -0.749 51.419 52.037 0.218 0.000 0.764 111 A CB 1.252 20.376 19.000 0.207 0.000 1.174 111 A HN 0.823 nan 8.150 nan 0.000 0.467 112 A N 3.849 126.737 122.820 0.113 0.000 2.332 112 A HA 0.739 5.060 4.320 0.001 0.000 0.258 112 A C -2.340 175.223 177.584 -0.036 0.000 1.087 112 A CA -1.330 50.711 52.037 0.006 0.000 0.802 112 A CB -0.301 18.738 19.000 0.066 0.000 1.042 112 A HN 0.598 nan 8.150 nan 0.000 0.489 113 P HA 0.188 nan 4.420 nan 0.000 0.281 113 P C -0.486 176.835 177.300 0.035 0.000 1.252 113 P CA -0.071 63.026 63.100 -0.005 0.000 0.778 113 P CB 0.992 32.596 31.700 -0.159 0.000 0.895 114 S N 2.009 117.765 115.700 0.095 0.000 2.448 114 S HA 0.284 4.755 4.470 0.001 0.000 0.279 114 S C -0.082 174.565 174.600 0.079 0.000 1.195 114 S CA -0.325 57.915 58.200 0.067 0.000 1.051 114 S CB -0.186 63.054 63.200 0.068 0.000 0.948 114 S HN 0.217 nan 8.310 nan 0.000 0.493 115 V N 5.574 125.507 119.914 0.033 0.000 2.380 115 V HA 0.360 4.481 4.120 0.001 0.000 0.286 115 V C -0.239 175.844 176.094 -0.018 0.000 1.015 115 V CA -0.604 61.706 62.300 0.017 0.000 0.834 115 V CB 1.865 33.675 31.823 -0.023 0.000 1.009 115 V HN 0.877 nan 8.190 nan 0.000 0.428 116 T N 5.872 120.419 114.554 -0.012 0.000 2.824 116 T HA 0.665 5.015 4.350 0.001 0.000 0.280 116 T C -0.632 173.986 174.700 -0.136 0.000 0.995 116 T CA -0.427 61.597 62.100 -0.127 0.000 1.009 116 T CB 1.883 70.636 68.868 -0.191 0.000 0.955 116 T HN 0.339 nan 8.240 nan 0.000 0.452 117 L N 3.645 124.751 121.223 -0.195 0.000 2.319 117 L HA 0.632 4.973 4.340 0.001 0.000 0.281 117 L C -1.660 175.148 176.870 -0.103 0.000 1.005 117 L CA -0.704 54.099 54.840 -0.063 0.000 0.828 117 L CB 0.197 42.237 42.059 -0.031 0.000 1.227 117 L HN 0.539 nan 8.230 nan 0.000 0.415 118 F N 6.971 126.956 119.950 0.058 0.000 2.410 118 F HA 0.637 5.164 4.527 0.000 0.000 0.349 118 F C -1.831 173.957 175.800 -0.020 0.000 1.117 118 F CA -1.732 56.285 58.000 0.029 0.000 1.104 118 F CB 0.879 39.887 39.000 0.013 0.000 1.122 118 F HN 0.426 nan 8.300 nan 0.000 0.483 119 P HA 0.273 nan 4.420 nan 0.000 0.281 119 P C -2.718 174.474 177.300 -0.179 0.000 1.281 119 P CA -1.954 61.048 63.100 -0.164 0.000 0.811 119 P CB 0.178 31.856 31.700 -0.038 0.000 1.154 120 P HA 0.028 nan 4.420 nan 0.000 0.268 120 P C 0.030 177.257 177.300 -0.123 0.000 1.205 120 P CA 0.241 63.171 63.100 -0.284 0.000 0.771 120 P CB 0.199 31.644 31.700 -0.425 0.000 0.858 121 S N 1.296 116.950 115.700 -0.076 0.000 2.593 121 S HA 0.095 4.565 4.470 0.001 0.000 0.269 121 S C 1.551 176.142 174.600 -0.016 0.000 1.334 121 S CA -0.155 58.030 58.200 -0.025 0.000 1.015 121 S CB 0.049 63.230 63.200 -0.031 0.000 0.912 121 S HN 0.500 nan 8.310 nan 0.000 0.541 122 S N 1.639 117.345 115.700 0.010 0.000 2.365 122 S HA -0.221 4.249 4.470 0.001 0.000 0.225 122 S C 1.831 176.434 174.600 0.004 0.000 1.039 122 S CA 1.316 59.528 58.200 0.019 0.000 1.033 122 S CB -0.851 62.365 63.200 0.027 0.000 0.887 122 S HN 0.898 nan 8.310 nan 0.000 0.447 123 E N 2.385 122.580 120.200 -0.008 0.000 2.017 123 E HA -0.269 4.081 4.350 0.001 0.000 0.193 123 E C 2.094 178.678 176.600 -0.026 0.000 0.997 123 E CA 1.507 57.897 56.400 -0.016 0.000 0.804 123 E CB -0.789 28.898 29.700 -0.023 0.000 0.757 123 E HN 0.731 nan 8.360 nan 0.000 0.448 124 E N 0.869 121.043 120.200 -0.043 0.000 2.136 124 E HA -0.241 4.109 4.350 0.001 0.000 0.202 124 E C 2.179 178.751 176.600 -0.046 0.000 1.019 124 E CA 1.422 57.786 56.400 -0.060 0.000 0.819 124 E CB -0.144 29.502 29.700 -0.091 0.000 0.739 124 E HN 0.179 nan 8.360 nan 0.000 0.458 125 L N 0.585 121.790 121.223 -0.030 0.000 2.093 125 L HA -0.144 4.196 4.340 0.001 0.000 0.208 125 L C 2.448 179.320 176.870 0.003 0.000 1.085 125 L CA 1.673 56.509 54.840 -0.006 0.000 0.755 125 L CB -0.373 41.698 42.059 0.020 0.000 0.904 125 L HN 0.199 nan 8.230 nan 0.000 0.435 126 Q N -1.053 118.748 119.800 0.001 0.000 2.124 126 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 126 Q C 2.228 178.227 176.000 -0.003 0.000 0.977 126 Q CA 1.445 57.251 55.803 0.003 0.000 0.850 126 Q CB -0.404 28.336 28.738 0.002 0.000 0.901 126 Q HN 0.542 nan 8.270 nan 0.000 0.429 127 A N 0.958 123.771 122.820 -0.012 0.000 2.172 127 A HA -0.157 4.163 4.320 0.001 0.000 0.216 127 A C 0.700 178.275 177.584 -0.015 0.000 1.154 127 A CA 0.846 52.872 52.037 -0.017 0.000 0.701 127 A CB -0.131 18.852 19.000 -0.028 0.000 0.789 127 A HN 0.475 nan 8.150 nan 0.000 0.465 128 N N -2.150 116.544 118.700 -0.010 0.000 2.882 128 N HA -0.123 4.617 4.740 0.001 0.000 0.249 128 N C -0.162 175.340 175.510 -0.013 0.000 1.079 128 N CA 1.416 54.463 53.050 -0.004 0.000 0.800 128 N CB -1.288 37.197 38.487 -0.002 0.000 1.124 128 N HN 0.718 nan 8.380 nan 0.000 0.557 129 K N -0.010 120.373 120.400 -0.029 0.000 2.416 129 K HA 0.865 5.185 4.320 0.001 0.000 0.244 129 K C -0.493 176.066 176.600 -0.069 0.000 1.044 129 K CA -0.081 56.176 56.287 -0.050 0.000 0.972 129 K CB 1.320 33.780 32.500 -0.066 0.000 1.286 129 K HN 0.168 nan 8.250 nan 0.000 0.500 130 A N 0.889 123.646 122.820 -0.106 0.000 2.104 130 A HA 0.287 4.607 4.320 0.001 0.000 0.294 130 A C -1.361 176.104 177.584 -0.198 0.000 0.988 130 A CA -0.745 51.189 52.037 -0.173 0.000 0.992 130 A CB 0.492 19.409 19.000 -0.139 0.000 1.198 130 A HN 0.431 nan 8.150 nan 0.000 0.345 131 T N 3.681 118.096 114.554 -0.232 0.000 2.879 131 T HA 0.576 4.926 4.350 0.001 0.000 0.290 131 T C -0.492 174.082 174.700 -0.210 0.000 0.993 131 T CA -0.591 61.388 62.100 -0.201 0.000 0.975 131 T CB 1.227 69.986 68.868 -0.183 0.000 0.981 131 T HN 0.509 nan 8.240 nan 0.000 0.439 132 L N 3.318 124.427 121.223 -0.190 0.000 2.334 132 L HA 0.661 5.001 4.340 0.001 0.000 0.277 132 L C -0.259 176.710 176.870 0.164 0.000 1.075 132 L CA -0.423 54.391 54.840 -0.043 0.000 0.804 132 L CB 1.529 43.579 42.059 -0.014 0.000 1.174 132 L HN 0.447 nan 8.230 nan 0.000 0.438 133 V N 2.578 122.679 119.914 0.312 0.000 2.638 133 V HA 0.295 4.415 4.120 0.001 0.000 0.306 133 V C -0.635 175.744 176.094 0.474 0.000 1.052 133 V CA -0.679 61.839 62.300 0.363 0.000 0.885 133 V CB 2.275 34.179 31.823 0.135 0.000 0.999 133 V HN 0.901 nan 8.190 nan 0.000 0.424 134 c N 7.412 126.285 118.600 0.454 0.000 2.294 134 c HA 0.668 5.239 4.570 0.001 0.000 0.319 134 c C -0.337 173.901 174.090 0.246 0.000 1.164 134 c CA -0.718 55.762 56.329 0.252 0.000 1.497 134 c CB -0.391 42.118 42.510 -0.001 0.000 2.061 134 c HN 0.808 nan 8.230 nan 0.000 0.438 135 L N 7.543 128.936 121.223 0.282 0.000 2.290 135 L HA 0.643 4.984 4.340 0.001 0.000 0.284 135 L C -0.477 176.509 176.870 0.193 0.000 1.078 135 L CA 0.332 55.323 54.840 0.252 0.000 0.815 135 L CB 0.618 42.874 42.059 0.328 0.000 1.162 135 L HN 0.627 nan 8.230 nan 0.000 0.435 136 I N 5.578 126.280 120.570 0.219 0.000 2.405 136 I HA 0.390 4.560 4.170 0.001 0.000 0.280 136 I C 0.056 176.384 176.117 0.352 0.000 1.027 136 I CA -0.103 61.365 61.300 0.280 0.000 1.161 136 I CB 0.825 39.021 38.000 0.326 0.000 1.300 136 I HN 0.759 nan 8.210 nan 0.000 0.463 137 S N 2.442 118.274 115.700 0.220 0.000 2.801 137 S HA 0.455 4.926 4.470 0.001 0.000 0.312 137 S C 0.030 174.662 174.600 0.053 0.000 1.112 137 S CA -0.731 57.507 58.200 0.063 0.000 0.943 137 S CB 1.369 64.592 63.200 0.037 0.000 1.269 137 S HN 0.708 nan 8.310 nan 0.000 0.558 138 D N 0.278 120.641 120.400 -0.061 0.000 2.792 138 D HA -0.162 4.479 4.640 0.001 0.000 0.231 138 D C -0.346 175.994 176.300 0.066 0.000 1.160 138 D CA 1.026 55.021 54.000 -0.008 0.000 0.697 138 D CB -1.886 38.935 40.800 0.035 0.000 1.070 138 D HN 0.520 nan 8.370 nan 0.000 0.426 139 F N -0.784 119.205 119.950 0.065 0.000 2.450 139 F HA 0.736 5.263 4.527 0.001 0.000 0.328 139 F C -0.312 175.609 175.800 0.201 0.000 1.068 139 F CA -1.431 56.552 58.000 -0.027 0.000 1.007 139 F CB 1.012 39.809 39.000 -0.337 0.000 1.251 139 F HN -0.077 nan 8.300 nan 0.000 0.492 140 Y N 1.728 122.224 120.300 0.328 0.000 2.337 140 Y HA 0.369 4.919 4.550 0.001 0.000 0.318 140 Y C -3.042 173.033 175.900 0.291 0.000 1.258 140 Y CA -2.374 55.869 58.100 0.239 0.000 1.132 140 Y CB 1.730 40.288 38.460 0.164 0.000 1.307 140 Y HN 0.534 nan 8.280 nan 0.000 0.428 141 P HA 0.197 nan 4.420 nan 0.000 0.273 141 P C 0.071 177.259 177.300 -0.187 0.000 1.250 141 P CA 0.039 62.571 63.100 -0.947 0.000 0.793 141 P CB 0.826 32.044 31.700 -0.803 0.000 1.011 142 G N -0.259 108.261 108.800 -0.467 0.000 2.916 142 G HA2 0.455 4.416 3.960 0.001 0.000 0.280 142 G HA3 0.455 4.416 3.960 0.001 0.000 0.280 142 G C -0.246 174.688 174.900 0.057 0.000 0.758 142 G CA 0.029 44.947 45.100 -0.304 0.000 1.993 142 G HN 0.700 nan 8.290 nan 0.000 0.564 143 A N 1.123 124.047 122.820 0.174 0.000 2.530 143 A HA 0.661 4.981 4.320 0.001 0.000 0.297 143 A C -0.431 177.123 177.584 -0.049 0.000 1.059 143 A CA -0.267 51.799 52.037 0.048 0.000 0.782 143 A CB 0.892 19.873 19.000 -0.032 0.000 1.301 143 A HN 1.377 nan 8.150 nan 0.000 0.394 144 V N -1.020 118.843 119.914 -0.085 0.000 3.145 144 V HA 1.016 5.136 4.120 0.001 0.000 0.311 144 V C -0.180 175.880 176.094 -0.058 0.000 1.238 144 V CA -0.865 61.342 62.300 -0.155 0.000 1.066 144 V CB 1.634 33.279 31.823 -0.297 0.000 1.144 144 V HN 0.990 nan 8.190 nan 0.000 0.465 145 T N 0.651 115.169 114.554 -0.061 0.000 3.109 145 T HA 0.605 4.955 4.350 0.001 0.000 0.311 145 T C -1.013 173.666 174.700 -0.035 0.000 1.011 145 T CA -0.332 61.755 62.100 -0.022 0.000 1.026 145 T CB 1.442 70.304 68.868 -0.010 0.000 1.047 145 T HN 0.781 nan 8.240 nan 0.000 0.448 146 V N 2.092 122.005 119.914 -0.001 0.000 2.495 146 V HA 0.953 5.073 4.120 0.001 0.000 0.298 146 V C 0.034 176.145 176.094 0.028 0.000 1.031 146 V CA -0.848 61.441 62.300 -0.018 0.000 0.871 146 V CB 1.371 33.215 31.823 0.036 0.000 0.988 146 V HN 1.086 nan 8.190 nan 0.000 0.432 147 A N 3.735 126.518 122.820 -0.062 0.000 2.454 147 A HA 0.955 5.276 4.320 0.001 0.000 0.302 147 A C -1.803 175.755 177.584 -0.043 0.000 1.079 147 A CA -0.569 51.489 52.037 0.034 0.000 0.731 147 A CB 1.405 20.408 19.000 0.005 0.000 1.299 147 A HN 0.779 nan 8.150 nan 0.000 0.413 148 W N 0.502 121.829 121.300 0.044 0.000 2.902 148 W HA 0.737 5.397 4.660 0.001 0.000 0.346 148 W C -0.452 176.109 176.519 0.070 0.000 1.139 148 W CA -0.252 57.140 57.345 0.077 0.000 1.139 148 W CB 2.301 31.816 29.460 0.093 0.000 1.439 148 W HN 0.650 nan 8.180 nan 0.000 0.558 149 K N 1.034 121.637 120.400 0.338 0.000 2.579 149 K HA 0.850 5.170 4.320 0.001 0.000 0.284 149 K C -1.512 175.173 176.600 0.143 0.000 0.990 149 K CA -1.000 55.388 56.287 0.168 0.000 0.880 149 K CB 2.058 34.594 32.500 0.060 0.000 1.488 149 K HN 0.419 nan 8.250 nan 0.000 0.425 150 A N 1.587 124.345 122.820 -0.103 0.000 2.499 150 A HA 0.583 4.904 4.320 0.001 0.000 0.280 150 A C -1.165 176.048 177.584 -0.619 0.000 1.135 150 A CA -0.582 51.111 52.037 -0.573 0.000 0.744 150 A CB 0.119 18.740 19.000 -0.632 0.000 1.213 150 A HN 0.764 nan 8.150 nan 0.000 0.434 151 D N 1.491 121.568 120.400 -0.538 0.000 2.723 151 D HA -0.177 4.463 4.640 0.001 0.000 0.236 151 D C 0.787 176.973 176.300 -0.191 0.000 1.138 151 D CA 2.104 55.905 54.000 -0.331 0.000 0.676 151 D CB -1.498 39.087 40.800 -0.357 0.000 1.069 151 D HN 1.082 nan 8.370 nan 0.000 0.430 152 S N -2.912 112.701 115.700 -0.146 0.000 2.769 152 S HA -0.274 4.196 4.470 0.001 0.000 0.264 152 S C 0.473 175.042 174.600 -0.051 0.000 1.288 152 S CA 1.382 59.537 58.200 -0.074 0.000 1.378 152 S CB -0.782 62.386 63.200 -0.053 0.000 1.702 152 S HN 0.531 nan 8.310 nan 0.000 0.656 153 S N 2.816 118.471 115.700 -0.074 0.000 2.584 153 S HA 0.534 5.004 4.470 0.001 0.000 0.273 153 S C -2.311 172.296 174.600 0.012 0.000 1.311 153 S CA -0.887 57.297 58.200 -0.027 0.000 1.034 153 S CB 1.177 64.360 63.200 -0.029 0.000 0.939 153 S HN 0.302 nan 8.310 nan 0.000 0.513 154 P HA 0.343 nan 4.420 nan 0.000 0.274 154 P C -1.209 176.148 177.300 0.095 0.000 1.237 154 P CA -0.483 62.665 63.100 0.080 0.000 0.793 154 P CB 0.502 32.240 31.700 0.064 0.000 0.977 155 V N 3.207 123.202 119.914 0.135 0.000 2.419 155 V HA 0.252 4.373 4.120 0.001 0.000 0.287 155 V C -0.099 176.038 176.094 0.072 0.000 1.017 155 V CA -0.349 62.019 62.300 0.114 0.000 0.844 155 V CB 1.262 33.184 31.823 0.165 0.000 1.011 155 V HN 0.420 nan 8.190 nan 0.000 0.429 156 K N 3.958 124.381 120.400 0.039 0.000 2.423 156 K HA 0.778 5.099 4.320 0.001 0.000 0.234 156 K C -0.377 176.214 176.600 -0.015 0.000 1.051 156 K CA -0.175 56.118 56.287 0.011 0.000 1.021 156 K CB 1.604 34.112 32.500 0.014 0.000 1.474 156 K HN 0.746 nan 8.250 nan 0.000 0.474 157 A N 1.123 123.912 122.820 -0.052 0.000 2.562 157 A HA 0.497 4.817 4.320 0.001 0.000 0.297 157 A C 0.493 178.001 177.584 -0.127 0.000 1.100 157 A CA -0.100 51.898 52.037 -0.065 0.000 0.914 157 A CB 0.269 19.253 19.000 -0.028 0.000 1.490 157 A HN 0.664 nan 8.150 nan 0.000 0.391 158 G N 0.727 109.445 108.800 -0.136 0.000 2.168 158 G HA2 -0.052 3.908 3.960 0.001 0.000 0.263 158 G HA3 -0.052 3.908 3.960 0.001 0.000 0.263 158 G C 0.682 175.381 174.900 -0.336 0.000 0.977 158 G CA 0.733 45.721 45.100 -0.187 0.000 0.659 158 G HN 2.259 nan 8.290 nan 0.000 0.533 159 V N -1.985 117.733 119.914 -0.326 0.000 2.540 159 V HA 0.568 4.689 4.120 0.001 0.000 0.297 159 V C 0.173 176.039 176.094 -0.380 0.000 1.024 159 V CA -0.187 61.856 62.300 -0.429 0.000 1.105 159 V CB 1.383 33.042 31.823 -0.272 0.000 0.938 159 V HN 0.256 nan 8.190 nan 0.000 0.482 160 E N 3.488 123.339 120.200 -0.581 0.000 2.873 160 E HA 0.273 4.623 4.350 0.001 0.000 0.232 160 E C -0.275 176.148 176.600 -0.294 0.000 1.123 160 E CA -0.335 55.750 56.400 -0.525 0.000 0.809 160 E CB 1.436 30.634 29.700 -0.836 0.000 1.366 160 E HN 0.851 nan 8.360 nan 0.000 0.400 161 T N 1.589 116.100 114.554 -0.071 0.000 2.919 161 T HA 0.158 4.508 4.350 0.001 0.000 0.302 161 T C 1.200 175.941 174.700 0.068 0.000 1.031 161 T CA -0.062 62.073 62.100 0.058 0.000 1.127 161 T CB 0.853 69.781 68.868 0.099 0.000 0.952 161 T HN 0.359 nan 8.240 nan 0.000 0.540 162 T N 0.412 115.038 114.554 0.120 0.000 3.332 162 T HA 0.358 4.708 4.350 0.001 0.000 0.367 162 T C 0.260 175.034 174.700 0.124 0.000 1.244 162 T CA -0.506 61.666 62.100 0.119 0.000 0.977 162 T CB 0.160 69.110 68.868 0.137 0.000 1.784 162 T HN 0.476 nan 8.240 nan 0.000 0.553 163 T N 2.196 116.831 114.554 0.134 0.000 2.881 163 T HA 0.496 4.847 4.350 0.001 0.000 0.291 163 T C -2.805 172.010 174.700 0.193 0.000 0.990 163 T CA -1.098 61.093 62.100 0.150 0.000 0.976 163 T CB 1.022 69.958 68.868 0.114 0.000 0.970 163 T HN 0.381 nan 8.240 nan 0.000 0.438 164 P HA 0.056 nan 4.420 nan 0.000 0.259 164 P C -0.991 176.485 177.300 0.292 0.000 1.155 164 P CA 0.312 63.635 63.100 0.372 0.000 0.759 164 P CB 0.357 32.356 31.700 0.498 0.000 0.753 165 S N 2.852 118.628 115.700 0.127 0.000 2.502 165 S HA 0.291 4.761 4.470 0.001 0.000 0.304 165 S C -0.413 173.956 174.600 -0.385 0.000 1.097 165 S CA -0.989 57.171 58.200 -0.066 0.000 1.045 165 S CB 0.636 63.815 63.200 -0.036 0.000 1.019 165 S HN 0.293 nan 8.310 nan 0.000 0.481 166 K N 4.333 124.363 120.400 -0.617 0.000 2.351 166 K HA 0.068 4.389 4.320 0.001 0.000 0.287 166 K C 0.848 177.199 176.600 -0.416 0.000 1.068 166 K CA -0.154 55.611 56.287 -0.870 0.000 0.998 166 K CB 0.114 32.209 32.500 -0.675 0.000 0.968 166 K HN 0.795 nan 8.250 nan 0.000 0.464 167 Q N 2.210 121.802 119.800 -0.346 0.000 2.535 167 Q HA 0.083 4.423 4.340 0.001 0.000 0.228 167 Q C -0.027 175.878 176.000 -0.160 0.000 1.062 167 Q CA -0.564 55.126 55.803 -0.189 0.000 0.967 167 Q CB 0.391 29.045 28.738 -0.140 0.000 1.273 167 Q HN 0.592 nan 8.270 nan 0.000 0.554 171 N N -0.391 118.248 118.700 -0.102 0.000 2.678 171 N HA -0.211 4.530 4.740 0.001 0.000 0.250 171 N C -0.628 174.844 175.510 -0.063 0.000 1.136 171 N CA 1.332 54.315 53.050 -0.113 0.000 0.757 171 N CB -0.558 37.859 38.487 -0.116 0.000 1.135 171 N HN 0.619 nan 8.380 nan 0.000 0.565 172 K N -0.732 119.651 120.400 -0.029 0.000 2.139 172 K HA 0.528 4.849 4.320 0.001 0.000 0.243 172 K C -0.094 176.533 176.600 0.045 0.000 0.983 172 K CA -0.426 55.943 56.287 0.136 0.000 0.890 172 K CB 0.613 33.153 32.500 0.067 0.000 1.090 172 K HN -0.056 nan 8.250 nan 0.000 0.445 173 Y N -0.237 119.914 120.300 -0.248 0.000 2.545 173 Y HA 0.731 5.281 4.550 0.001 0.000 0.324 173 Y C 0.068 175.553 175.900 -0.691 0.000 1.220 173 Y CA -1.127 56.731 58.100 -0.404 0.000 1.290 173 Y CB 1.589 39.786 38.460 -0.439 0.000 1.355 173 Y HN 0.585 nan 8.280 nan 0.000 0.516 174 A N 0.054 122.659 122.820 -0.357 0.000 2.566 174 A HA 0.995 5.316 4.320 0.001 0.000 0.292 174 A C -1.445 176.133 177.584 -0.010 0.000 1.112 174 A CA -0.091 51.798 52.037 -0.247 0.000 0.707 174 A CB 1.528 20.462 19.000 -0.111 0.000 1.302 174 A HN 1.198 nan 8.150 nan 0.000 0.409 175 A N -0.281 122.632 122.820 0.155 0.000 2.540 175 A HA 0.899 5.219 4.320 0.001 0.000 0.291 175 A C -0.634 177.089 177.584 0.231 0.000 1.083 175 A CA 0.036 52.224 52.037 0.251 0.000 0.650 175 A CB 0.781 20.020 19.000 0.398 0.000 1.292 175 A HN 1.719 nan 8.150 nan 0.000 0.435 176 S N -0.925 114.904 115.700 0.215 0.000 2.596 176 S HA 0.873 5.343 4.470 0.001 0.000 0.270 176 S C -0.862 173.882 174.600 0.241 0.000 1.155 176 S CA -0.197 58.135 58.200 0.220 0.000 0.827 176 S CB 1.814 65.132 63.200 0.196 0.000 1.130 176 S HN 1.543 nan 8.310 nan 0.000 0.467 177 S N 0.752 116.635 115.700 0.305 0.000 2.541 177 S HA 0.838 5.309 4.470 0.001 0.000 0.271 177 S C -2.045 172.857 174.600 0.503 0.000 1.133 177 S CA -0.615 57.805 58.200 0.367 0.000 0.876 177 S CB 0.989 64.463 63.200 0.457 0.000 1.105 177 S HN 0.777 nan 8.310 nan 0.000 0.470 178 Y N 1.901 122.322 120.300 0.201 0.000 2.597 178 Y HA 0.827 5.377 4.550 0.001 0.000 0.340 178 Y C -1.915 173.739 175.900 -0.411 0.000 1.097 178 Y CA -1.278 56.807 58.100 -0.025 0.000 1.037 178 Y CB 1.103 39.541 38.460 -0.037 0.000 1.305 178 Y HN 0.664 nan 8.280 nan 0.000 0.463 179 L N 2.456 123.433 121.223 -0.411 0.000 2.431 179 L HA 0.670 5.010 4.340 0.001 0.000 0.266 179 L C -1.370 175.369 176.870 -0.218 0.000 0.978 179 L CA -0.646 53.847 54.840 -0.579 0.000 0.822 179 L CB 2.461 43.885 42.059 -1.058 0.000 1.310 179 L HN 0.928 nan 8.230 nan 0.000 0.409 180 S N 5.721 121.338 115.700 -0.138 0.000 2.530 180 S HA 0.737 5.207 4.470 0.001 0.000 0.322 180 S C -0.807 173.743 174.600 -0.084 0.000 1.085 180 S CA -0.651 57.511 58.200 -0.065 0.000 1.096 180 S CB 1.280 64.496 63.200 0.027 0.000 0.988 180 S HN 0.413 nan 8.310 nan 0.000 0.466 181 L N -0.118 121.056 121.223 -0.082 0.000 2.409 181 L HA 0.883 5.224 4.340 0.001 0.000 0.255 181 L C 0.010 176.875 176.870 -0.010 0.000 1.027 181 L CA -0.966 53.856 54.840 -0.029 0.000 0.834 181 L CB 0.309 42.358 42.059 -0.016 0.000 1.426 181 L HN 0.535 nan 8.230 nan 0.000 0.411 182 T N -2.911 111.662 114.554 0.032 0.000 2.909 182 T HA 0.567 4.918 4.350 0.001 0.000 0.286 182 T C -1.968 172.784 174.700 0.086 0.000 1.002 182 T CA -1.611 60.511 62.100 0.037 0.000 1.074 182 T CB 1.335 70.222 68.868 0.033 0.000 0.984 182 T HN 0.567 nan 8.240 nan 0.000 0.495 183 P HA -0.266 nan 4.420 nan 0.000 0.221 183 P C 1.619 179.039 177.300 0.201 0.000 1.160 183 P CA 1.511 64.700 63.100 0.148 0.000 0.933 183 P CB 0.061 31.819 31.700 0.097 0.000 0.793 184 E N -0.263 120.008 120.200 0.119 0.000 2.118 184 E HA -0.229 4.121 4.350 0.001 0.000 0.195 184 E C 2.035 178.689 176.600 0.090 0.000 0.992 184 E CA 1.301 57.753 56.400 0.086 0.000 0.804 184 E CB -0.823 28.904 29.700 0.046 0.000 0.741 184 E HN 0.536 nan 8.360 nan 0.000 0.458 185 Q N 0.096 119.967 119.800 0.119 0.000 2.050 185 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 185 Q C 2.125 178.288 176.000 0.271 0.000 0.980 185 Q CA 1.270 57.146 55.803 0.122 0.000 0.840 185 Q CB -0.465 28.370 28.738 0.162 0.000 0.898 185 Q HN 0.458 nan 8.270 nan 0.000 0.424 186 W N 2.507 123.901 121.300 0.157 0.000 2.292 186 W HA -0.278 4.382 4.660 0.000 0.000 0.330 186 W C 1.400 178.056 176.519 0.229 0.000 1.264 186 W CA 1.415 58.916 57.345 0.261 0.000 1.235 186 W CB -0.161 29.367 29.460 0.113 0.000 1.164 186 W HN 0.021 nan 8.180 nan 0.000 0.461 187 K N 0.480 120.896 120.400 0.026 0.000 2.366 187 K HA -0.188 4.132 4.320 0.001 0.000 0.202 187 K C 2.011 178.548 176.600 -0.105 0.000 1.045 187 K CA 1.751 57.961 56.287 -0.129 0.000 0.934 187 K CB -0.607 31.896 32.500 0.005 0.000 0.746 187 K HN 0.312 nan 8.250 nan 0.000 0.470 188 S N -0.334 115.321 115.700 -0.074 0.000 2.524 188 S HA -0.010 4.461 4.470 0.001 0.000 0.216 188 S C 0.416 174.918 174.600 -0.163 0.000 0.987 188 S CA -0.278 57.840 58.200 -0.138 0.000 0.909 188 S CB 0.056 63.140 63.200 -0.194 0.000 0.781 188 S HN 0.149 nan 8.310 nan 0.000 0.521 189 H N 1.928 120.946 119.070 -0.088 0.000 2.551 189 H HA 0.508 5.065 4.556 0.001 0.000 0.321 189 H C 0.560 175.743 175.328 -0.242 0.000 1.028 189 H CA -0.824 55.110 56.048 -0.189 0.000 1.215 189 H CB 1.285 30.835 29.762 -0.354 0.000 1.414 189 H HN 0.085 nan 8.280 nan 0.000 0.480 190 R N 1.357 121.826 120.500 -0.051 0.000 2.293 190 R HA 0.041 4.382 4.340 0.001 0.000 0.219 190 R C -0.266 175.959 176.300 -0.126 0.000 1.091 190 R CA 0.251 56.289 56.100 -0.103 0.000 1.004 190 R CB 0.056 30.314 30.300 -0.070 0.000 0.865 190 R HN 0.349 nan 8.270 nan 0.000 0.469 191 S N -1.521 114.074 115.700 -0.174 0.000 2.606 191 S HA 0.385 4.855 4.470 0.001 0.000 0.290 191 S C -1.829 172.647 174.600 -0.208 0.000 1.103 191 S CA -0.744 57.388 58.200 -0.113 0.000 0.870 191 S CB 0.949 64.106 63.200 -0.072 0.000 1.077 191 S HN 0.110 nan 8.310 nan 0.000 0.448 192 Y N 1.222 121.608 120.300 0.144 0.000 2.425 192 Y HA 0.632 5.182 4.550 0.001 0.000 0.344 192 Y C 0.222 176.228 175.900 0.176 0.000 0.969 192 Y CA -0.501 57.737 58.100 0.230 0.000 1.052 192 Y CB 2.179 40.905 38.460 0.444 0.000 1.215 192 Y HN 0.599 nan 8.280 nan 0.000 0.451 193 S N 1.422 117.297 115.700 0.291 0.000 2.536 193 S HA 0.618 5.088 4.470 0.001 0.000 0.298 193 S C -1.204 173.339 174.600 -0.094 0.000 1.083 193 S CA -0.811 57.440 58.200 0.086 0.000 0.995 193 S CB 1.809 65.022 63.200 0.023 0.000 1.058 193 S HN 0.750 nan 8.310 nan 0.000 0.488 194 c N 2.439 120.849 118.600 -0.317 0.000 2.455 194 c HA 0.738 5.308 4.570 0.001 0.000 0.320 194 c C -0.917 172.951 174.090 -0.371 0.000 1.226 194 c CA -0.130 55.775 56.329 -0.706 0.000 1.569 194 c CB 0.809 42.811 42.510 -0.846 0.000 2.200 194 c HN 0.968 nan 8.230 nan 0.000 0.491 195 Q N 4.496 124.092 119.800 -0.341 0.000 2.275 195 Q HA 0.581 4.921 4.340 0.001 0.000 0.266 195 Q C -1.916 173.989 176.000 -0.159 0.000 1.002 195 Q CA -0.352 55.341 55.803 -0.183 0.000 0.761 195 Q CB 1.925 30.596 28.738 -0.111 0.000 1.255 195 Q HN 0.695 nan 8.270 nan 0.000 0.446 196 V N 3.414 123.247 119.914 -0.135 0.000 2.334 196 V HA 0.366 4.487 4.120 0.001 0.000 0.281 196 V C -0.193 175.845 176.094 -0.095 0.000 1.016 196 V CA -0.490 61.735 62.300 -0.124 0.000 0.832 196 V CB 1.503 33.239 31.823 -0.143 0.000 0.999 196 V HN 0.757 nan 8.190 nan 0.000 0.439 197 T N 4.694 119.204 114.554 -0.074 0.000 2.811 197 T HA 0.294 4.644 4.350 0.001 0.000 0.309 197 T C 0.497 175.179 174.700 -0.031 0.000 1.005 197 T CA -0.015 62.059 62.100 -0.043 0.000 0.955 197 T CB 0.217 69.064 68.868 -0.034 0.000 0.970 197 T HN 0.762 nan 8.240 nan 0.000 0.496 198 H N 3.145 122.126 119.070 -0.148 0.000 2.797 198 H HA 0.275 4.831 4.556 0.001 0.000 0.327 198 H C 0.354 175.611 175.328 -0.119 0.000 1.268 198 H CA 0.176 56.117 56.048 -0.179 0.000 1.882 198 H CB 0.584 30.232 29.762 -0.190 0.000 1.611 198 H HN 0.530 nan 8.280 nan 0.000 0.725 199 E N 0.579 120.606 120.200 -0.288 0.000 2.402 199 E HA 0.387 4.737 4.350 0.001 0.000 0.244 199 E C -0.883 175.644 176.600 -0.122 0.000 0.945 199 E CA 0.064 56.294 56.400 -0.284 0.000 0.774 199 E CB 0.574 30.006 29.700 -0.447 0.000 1.296 199 E HN 0.937 nan 8.360 nan 0.000 0.414 204 T N 3.022 117.572 114.554 -0.006 0.000 2.913 204 T HA 0.627 4.977 4.350 0.001 0.000 0.297 204 T C -0.079 174.604 174.700 -0.028 0.000 1.029 204 T CA -0.140 61.947 62.100 -0.021 0.000 1.104 204 T CB 0.833 69.688 68.868 -0.023 0.000 0.964 204 T HN 0.737 nan 8.240 nan 0.000 0.532 205 V N 2.470 122.356 119.914 -0.046 0.000 3.007 205 V HA 0.627 4.747 4.120 0.001 0.000 0.311 205 V C -0.466 175.586 176.094 -0.069 0.000 1.120 205 V CA -0.886 61.384 62.300 -0.050 0.000 0.980 205 V CB 2.185 33.979 31.823 -0.048 0.000 1.033 205 V HN 0.956 nan 8.190 nan 0.000 0.429 206 E N 2.621 122.782 120.200 -0.065 0.000 2.829 206 E HA 0.299 4.649 4.350 0.001 0.000 0.350 206 E C -0.818 175.742 176.600 -0.066 0.000 1.119 206 E CA -0.615 55.736 56.400 -0.081 0.000 0.764 206 E CB 0.806 30.465 29.700 -0.069 0.000 1.576 206 E HN 0.558 nan 8.360 nan 0.000 0.379 207 K N 1.246 121.602 120.400 -0.074 0.000 2.132 207 K HA 0.433 4.753 4.320 0.001 0.000 0.240 207 K C -0.165 176.413 176.600 -0.037 0.000 1.036 207 K CA -0.261 55.993 56.287 -0.054 0.000 0.888 207 K CB 1.282 33.742 32.500 -0.065 0.000 1.071 207 K HN 0.428 nan 8.250 nan 0.000 0.502 208 T N -0.135 114.416 114.554 -0.005 0.000 2.957 208 T HA 0.336 4.686 4.350 0.001 0.000 0.336 208 T C -1.391 173.360 174.700 0.085 0.000 1.462 208 T CA -0.800 61.329 62.100 0.047 0.000 1.073 208 T CB 1.383 70.277 68.868 0.043 0.000 1.319 208 T HN 0.432 nan 8.240 nan 0.000 0.485 209 V N -0.052 119.967 119.914 0.175 0.000 2.914 209 V HA 1.092 5.213 4.120 0.001 0.000 0.314 209 V C -0.494 175.780 176.094 0.300 0.000 1.084 209 V CA -1.056 61.386 62.300 0.237 0.000 0.963 209 V CB 1.515 33.525 31.823 0.312 0.000 1.025 209 V HN 1.198 nan 8.190 nan 0.000 0.432 210 A N 2.852 125.806 122.820 0.222 0.000 2.423 210 A HA 1.018 5.338 4.320 0.001 0.000 0.304 210 A C -2.866 174.695 177.584 -0.039 0.000 1.104 210 A CA -2.035 50.026 52.037 0.040 0.000 0.757 210 A CB 1.167 20.161 19.000 -0.010 0.000 1.313 210 A HN 0.817 nan 8.150 nan 0.000 0.423 211 P HA 0.115 nan 4.420 nan 0.000 0.269 211 P C -0.305 176.988 177.300 -0.012 0.000 1.185 211 P CA 0.826 63.640 63.100 -0.477 0.000 0.769 211 P CB 0.299 31.616 31.700 -0.640 0.000 0.809 212 T N 0.034 114.686 114.554 0.165 0.000 2.893 212 T HA 0.406 4.756 4.350 0.001 0.000 0.291 212 T C 0.350 175.125 174.700 0.125 0.000 1.028 212 T CA -0.418 61.778 62.100 0.160 0.000 0.995 212 T CB 2.685 71.685 68.868 0.221 0.000 1.051 212 T HN 0.304 nan 8.240 nan 0.000 0.470 213 E N 0.033 120.283 120.200 0.082 0.000 2.538 213 E HA 0.174 4.524 4.350 0.001 0.000 0.188 213 E C 1.510 178.145 176.600 0.059 0.000 1.014 213 E CA 1.506 57.944 56.400 0.063 0.000 1.140 213 E CB -0.537 29.184 29.700 0.035 0.000 1.262 213 E HN 0.955 nan 8.360 nan 0.000 0.488 214 C N -1.219 118.110 119.300 0.048 0.000 5.885 214 C HA -0.225 4.236 4.460 0.001 0.000 0.328 214 C C 1.154 176.163 174.990 0.032 0.000 2.432 214 C CA 0.545 59.587 59.018 0.040 0.000 2.196 214 C CB -2.311 25.455 27.740 0.043 0.000 3.235 214 C HN 0.379 nan 8.230 nan 0.000 0.261 215 S N 0.000 115.720 115.700 0.034 0.000 2.498 215 S HA 0.000 4.470 4.470 0.001 0.000 0.327 215 S CA 0.000 58.216 58.200 0.027 0.000 1.107 215 S CB 0.000 63.216 63.200 0.027 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517