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 1tme_1_2 DATA FIRST_RESID 12 DATA SEQUENCE DRVASDKAGN SATNTQSTVG RLCGYGEAHH GEHPASCADT ATDKVLAAER DATA SEQUENCE YYTIDLASWT TTQEAFSHIR IPLPHVLAGE DGGVFGATLR RHYLCKTGWR DATA SEQUENCE VQVQCNASQF HAGSLLVFMA PEFYTGKGTK TGDMEPTDPF TMDTTWRAPQ DATA SEQUENCE GAPTGYRYDS RTGFFAMNHQ NQWQWTVYPH QILNLRTNTT VDLEVPYVNI DATA SEQUENCE APTSSWTQHA NWTLVVAVFS PLQYASGSSS DVQITASIQP VNPVFNGLRH DATA SEQUENCE ETVIA 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.301 176.300 0.002 0.000 2.045 12 D CA 0.000 54.001 54.000 0.002 0.000 0.868 12 D CB 0.000 40.802 40.800 0.003 0.000 0.688 13 R N 0.645 121.146 120.500 0.002 0.000 2.317 13 R HA 0.241 4.581 4.340 0.000 0.000 0.208 13 R C -0.171 176.128 176.300 -0.002 0.000 0.914 13 R CA 0.167 56.268 56.100 0.001 0.000 1.060 13 R CB 1.134 31.437 30.300 0.004 0.000 1.015 13 R HN 0.038 nan 8.270 nan 0.000 0.498 14 V N 1.733 121.645 119.914 -0.003 0.000 2.348 14 V HA 0.497 4.617 4.120 0.000 0.000 0.270 14 V C -0.118 175.971 176.094 -0.008 0.000 1.037 14 V CA -0.441 61.855 62.300 -0.007 0.000 0.872 14 V CB 1.135 32.955 31.823 -0.006 0.000 1.002 14 V HN 0.191 nan 8.190 nan 0.000 0.464 15 A N 4.202 127.014 122.820 -0.013 0.000 2.515 15 A HA 0.889 5.209 4.320 0.000 0.000 0.298 15 A C -0.569 177.002 177.584 -0.021 0.000 1.059 15 A CA -0.515 51.514 52.037 -0.013 0.000 0.698 15 A CB 2.221 21.214 19.000 -0.011 0.000 1.289 15 A HN 0.587 nan 8.150 nan 0.000 0.404 16 S N 0.159 115.850 115.700 -0.014 0.000 2.526 16 S HA 0.648 5.118 4.470 0.000 0.000 0.293 16 S C -1.691 172.912 174.600 0.004 0.000 1.092 16 S CA -0.346 57.844 58.200 -0.016 0.000 0.980 16 S CB 1.644 64.836 63.200 -0.013 0.000 1.048 16 S HN 0.734 nan 8.310 nan 0.000 0.483 17 D N 2.034 122.440 120.400 0.011 0.000 2.620 17 D HA 0.355 4.995 4.640 0.000 0.000 0.252 17 D C -0.817 175.568 176.300 0.143 0.000 1.207 17 D CA -0.588 53.463 54.000 0.084 0.000 0.884 17 D CB 0.799 41.690 40.800 0.151 0.000 1.262 17 D HN 0.470 nan 8.370 nan 0.000 0.552 18 K N 1.550 122.011 120.400 0.101 0.000 2.123 18 K HA 0.874 5.194 4.320 0.000 0.000 0.259 18 K C -1.314 175.317 176.600 0.052 0.000 0.960 18 K CA -1.013 55.327 56.287 0.087 0.000 0.872 18 K CB 2.055 34.575 32.500 0.033 0.000 1.079 18 K HN 0.213 nan 8.250 nan 0.000 0.440 19 A N 2.539 125.380 122.820 0.034 0.000 2.599 19 A HA 0.607 4.927 4.320 0.000 0.000 0.281 19 A C 0.423 177.958 177.584 -0.081 0.000 1.137 19 A CA -0.140 51.846 52.037 -0.085 0.000 0.767 19 A CB 0.451 19.288 19.000 -0.272 0.000 1.266 19 A HN 1.214 nan 8.150 nan 0.000 0.420 20 G N 2.984 111.743 108.800 -0.068 0.000 2.611 20 G HA2 -0.336 3.624 3.960 0.000 0.000 0.301 20 G HA3 -0.336 3.624 3.960 0.000 0.000 0.301 20 G C 0.637 175.513 174.900 -0.040 0.000 1.233 20 G CA 0.800 45.867 45.100 -0.056 0.000 0.993 20 G HN 1.972 nan 8.290 nan 0.000 0.553 21 N N 1.180 119.853 118.700 -0.046 0.000 2.362 21 N HA 0.286 5.026 4.740 0.000 0.000 0.211 21 N C 0.466 175.957 175.510 -0.032 0.000 1.170 21 N CA 1.070 54.100 53.050 -0.033 0.000 0.828 21 N CB -0.092 38.376 38.487 -0.031 0.000 1.034 21 N HN 1.308 nan 8.380 nan 0.000 0.475 22 S N -1.358 114.326 115.700 -0.026 0.000 2.542 22 S HA 0.864 5.334 4.470 0.000 0.000 0.293 22 S C -0.959 173.681 174.600 0.066 0.000 1.089 22 S CA -0.766 57.438 58.200 0.008 0.000 0.961 22 S CB 2.218 65.426 63.200 0.013 0.000 1.062 22 S HN 0.416 nan 8.310 nan 0.000 0.483 23 A N 2.149 124.993 122.820 0.039 0.000 2.466 23 A HA 0.677 4.997 4.320 0.000 0.000 0.284 23 A C 0.051 177.587 177.584 -0.079 0.000 1.049 23 A CA -0.520 51.531 52.037 0.023 0.000 0.760 23 A CB 0.723 19.725 19.000 0.004 0.000 1.274 23 A HN 1.385 nan 8.150 nan 0.000 0.412 24 T N -0.045 114.403 114.554 -0.176 0.000 2.849 24 T HA 0.618 4.968 4.350 0.000 0.000 0.284 24 T C -0.090 174.525 174.700 -0.141 0.000 1.004 24 T CA -0.397 61.540 62.100 -0.272 0.000 1.021 24 T CB 0.971 69.542 68.868 -0.494 0.000 1.013 24 T HN 0.838 nan 8.240 nan 0.000 0.527 25 N N -0.468 118.154 118.700 -0.129 0.000 2.452 25 N HA 0.458 5.198 4.740 0.000 0.000 0.277 25 N C -1.763 173.706 175.510 -0.067 0.000 1.078 25 N CA -0.489 52.514 53.050 -0.078 0.000 0.947 25 N CB 2.464 40.916 38.487 -0.058 0.000 1.655 25 N HN 0.918 nan 8.380 nan 0.000 0.490 26 T N 1.371 115.894 114.554 -0.051 0.000 2.933 26 T HA 0.294 4.644 4.350 0.000 0.000 0.305 26 T C -0.553 174.132 174.700 -0.024 0.000 1.092 26 T CA -0.274 61.802 62.100 -0.039 0.000 1.008 26 T CB 1.490 70.333 68.868 -0.041 0.000 1.102 26 T HN 0.517 nan 8.240 nan 0.000 0.469 27 Q N 1.701 121.490 119.800 -0.018 0.000 2.247 27 Q HA 0.191 4.531 4.340 0.000 0.000 0.204 27 Q C 0.762 176.759 176.000 -0.004 0.000 0.872 27 Q CA -0.008 55.789 55.803 -0.010 0.000 0.951 27 Q CB 0.744 29.478 28.738 -0.007 0.000 1.099 27 Q HN 0.686 nan 8.270 nan 0.000 0.501 28 S N -1.553 114.144 115.700 -0.004 0.000 3.021 28 S HA 0.083 4.553 4.470 0.000 0.000 0.252 28 S C 0.183 174.785 174.600 0.004 0.000 0.996 28 S CA -0.504 57.698 58.200 0.003 0.000 1.084 28 S CB 0.718 63.923 63.200 0.009 0.000 1.021 28 S HN 0.045 nan 8.310 nan 0.000 0.566 29 T N 1.791 116.344 114.554 -0.002 0.000 2.903 29 T HA 0.292 4.642 4.350 0.000 0.000 0.314 29 T C 0.891 175.595 174.700 0.005 0.000 1.078 29 T CA 0.634 62.733 62.100 -0.001 0.000 1.114 29 T CB 0.674 69.538 68.868 -0.007 0.000 0.987 29 T HN 0.965 nan 8.240 nan 0.000 0.548 30 V N 1.026 120.944 119.914 0.007 0.000 3.070 30 V HA 0.700 4.820 4.120 0.000 0.000 0.345 30 V C 0.701 176.798 176.094 0.005 0.000 1.403 30 V CA 0.275 62.581 62.300 0.011 0.000 1.155 30 V CB -0.853 30.982 31.823 0.020 0.000 1.140 30 V HN 1.446 nan 8.190 nan 0.000 0.505 31 G N 0.905 109.705 108.800 0.001 0.000 2.663 31 G HA2 -0.120 3.841 3.960 0.000 0.000 0.686 31 G HA3 -0.120 3.841 3.960 0.000 0.000 0.686 31 G C -0.546 174.350 174.900 -0.008 0.000 1.288 31 G CA -0.312 44.787 45.100 -0.003 0.000 0.836 31 G HN 0.807 nan 8.290 nan 0.000 0.584 32 R N 0.586 121.082 120.500 -0.008 0.000 2.239 32 R HA 0.464 4.804 4.340 0.000 0.000 0.332 32 R C 0.164 176.451 176.300 -0.023 0.000 0.988 32 R CA -0.947 55.145 56.100 -0.013 0.000 0.859 32 R CB 0.487 30.785 30.300 -0.004 0.000 1.148 32 R HN 0.585 nan 8.270 nan 0.000 0.482 33 L N 6.315 127.516 121.223 -0.037 0.000 2.456 33 L HA 0.127 4.467 4.340 0.000 0.000 0.277 33 L C -0.757 176.077 176.870 -0.060 0.000 1.124 33 L CA 0.247 55.054 54.840 -0.055 0.000 0.880 33 L CB 0.509 42.517 42.059 -0.086 0.000 1.192 33 L HN 0.790 nan 8.230 nan 0.000 0.463 34 C N 6.317 125.590 119.300 -0.046 0.000 2.176 34 C HA 0.563 5.023 4.460 0.000 0.000 0.329 34 C C 1.207 176.163 174.990 -0.057 0.000 1.113 34 C CA -0.763 58.226 59.018 -0.047 0.000 1.562 34 C CB -0.633 27.098 27.740 -0.016 0.000 2.040 34 C HN 1.010 nan 8.230 nan 0.000 0.460 35 G N 4.801 113.524 108.800 -0.128 0.000 2.464 35 G HA2 0.176 4.136 3.960 0.000 0.000 0.231 35 G HA3 0.176 4.136 3.960 0.000 0.000 0.231 35 G C 0.092 174.932 174.900 -0.100 0.000 1.267 35 G CA 0.281 45.229 45.100 -0.254 0.000 0.863 35 G HN 0.973 nan 8.290 nan 0.000 0.559 36 Y N -0.758 119.617 120.300 0.126 0.000 4.396 36 Y HA -0.274 4.276 4.550 0.000 0.000 0.216 36 Y C 2.104 178.054 175.900 0.083 0.000 1.080 36 Y CA 1.369 59.537 58.100 0.115 0.000 1.811 36 Y CB -1.751 36.796 38.460 0.144 0.000 1.591 36 Y HN 1.864 nan 8.280 nan 0.000 0.626 37 G N 0.470 109.372 108.800 0.169 0.000 2.379 37 G HA2 -0.137 3.823 3.960 0.000 0.000 0.297 37 G HA3 -0.137 3.823 3.960 0.000 0.000 0.297 37 G C 0.121 175.087 174.900 0.110 0.000 1.004 37 G CA 1.327 46.494 45.100 0.111 0.000 0.921 37 G HN 1.098 nan 8.290 nan 0.000 0.511 38 E N -1.948 118.318 120.200 0.111 0.000 2.392 38 E HA 0.701 5.051 4.350 0.000 0.000 0.281 38 E C -0.604 176.008 176.600 0.021 0.000 1.088 38 E CA -0.561 55.890 56.400 0.085 0.000 0.850 38 E CB 0.550 30.320 29.700 0.116 0.000 1.267 38 E HN 1.262 nan 8.360 nan 0.000 0.438 39 A N 1.758 124.526 122.820 -0.087 0.000 2.356 39 A HA 0.420 4.740 4.320 0.000 0.000 0.323 39 A C -0.900 176.410 177.584 -0.457 0.000 1.119 39 A CA -0.633 51.286 52.037 -0.197 0.000 0.790 39 A CB 0.976 19.893 19.000 -0.138 0.000 1.273 39 A HN 0.713 nan 8.150 nan 0.000 0.452 40 H N 0.709 119.600 119.070 -0.298 0.000 3.184 40 H HA -0.001 4.555 4.556 0.000 0.000 0.274 40 H C 0.252 175.412 175.328 -0.281 0.000 0.962 40 H CA 0.851 56.741 56.048 -0.263 0.000 1.441 40 H CB 0.220 29.877 29.762 -0.175 0.000 1.518 40 H HN 0.842 nan 8.280 nan 0.000 0.539 41 H N 3.137 121.988 119.070 -0.365 0.000 2.539 41 H HA 0.080 4.636 4.556 0.000 0.000 0.267 41 H C 1.669 176.716 175.328 -0.469 0.000 0.982 41 H CA 0.286 56.133 56.048 -0.335 0.000 1.146 41 H CB 0.679 30.342 29.762 -0.165 0.000 1.382 41 H HN 1.045 nan 8.280 nan 0.000 0.577 42 G N 1.348 109.594 108.800 -0.925 0.000 2.143 42 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 42 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 42 G C -0.247 174.562 174.900 -0.152 0.000 0.991 42 G CA 0.010 44.774 45.100 -0.560 0.000 0.689 42 G HN 0.377 nan 8.290 nan 0.000 0.522 43 E N 0.659 120.779 120.200 -0.133 0.000 2.413 43 E HA 0.326 4.676 4.350 0.000 0.000 0.263 43 E C 0.853 177.550 176.600 0.162 0.000 1.015 43 E CA 0.085 56.495 56.400 0.018 0.000 0.916 43 E CB 0.219 29.936 29.700 0.028 0.000 0.947 43 E HN 0.659 nan 8.360 nan 0.000 0.440 44 H N 3.225 122.266 119.070 -0.048 0.000 2.815 44 H HA 0.102 4.658 4.556 0.000 0.000 0.350 44 H C -1.761 173.550 175.328 -0.029 0.000 1.080 44 H CA -1.947 54.076 56.048 -0.041 0.000 1.433 44 H CB 0.267 30.015 29.762 -0.024 0.000 1.432 44 H HN 0.331 nan 8.280 nan 0.000 0.592 45 P HA 0.026 nan 4.420 nan 0.000 0.276 45 P C 0.258 177.588 177.300 0.050 0.000 1.264 45 P CA -0.150 62.967 63.100 0.028 0.000 0.769 45 P CB 0.753 32.437 31.700 -0.027 0.000 0.840 46 A N 3.478 126.330 122.820 0.053 0.000 2.194 46 A HA -0.169 4.151 4.320 0.000 0.000 0.220 46 A C 1.894 179.506 177.584 0.046 0.000 1.162 46 A CA 1.865 53.932 52.037 0.050 0.000 0.674 46 A CB -1.040 17.987 19.000 0.046 0.000 0.789 46 A HN 0.579 nan 8.150 nan 0.000 0.470 47 S N -2.400 113.327 115.700 0.044 0.000 2.558 47 S HA 0.118 4.588 4.470 0.000 0.000 0.217 47 S C 0.453 175.081 174.600 0.048 0.000 0.975 47 S CA 0.085 58.311 58.200 0.044 0.000 0.912 47 S CB -0.750 62.475 63.200 0.041 0.000 0.776 47 S HN 0.432 nan 8.310 nan 0.000 0.526 48 C N 1.798 121.125 119.300 0.045 0.000 2.322 48 C HA 0.852 5.312 4.460 0.000 0.000 0.324 48 C C 1.689 176.714 174.990 0.058 0.000 1.284 48 C CA -0.509 58.541 59.018 0.053 0.000 1.606 48 C CB 0.629 28.393 27.740 0.040 0.000 2.251 48 C HN 0.568 nan 8.230 nan 0.000 0.502 49 A N 2.252 125.108 122.820 0.061 0.000 1.970 49 A HA -0.013 4.307 4.320 0.000 0.000 0.216 49 A C 0.924 178.543 177.584 0.059 0.000 1.170 49 A CA 0.999 53.070 52.037 0.057 0.000 0.645 49 A CB -0.278 18.753 19.000 0.051 0.000 0.816 49 A HN 0.938 nan 8.150 nan 0.000 0.447 50 D N 0.533 120.971 120.400 0.063 0.000 2.390 50 D HA 0.107 4.747 4.640 0.000 0.000 0.249 50 D C -0.578 175.760 176.300 0.062 0.000 1.144 50 D CA 0.023 54.060 54.000 0.063 0.000 0.880 50 D CB 0.162 41.004 40.800 0.070 0.000 1.182 50 D HN -0.038 nan 8.370 nan 0.000 0.451 51 T N 1.793 116.388 114.554 0.068 0.000 2.792 51 T HA 0.328 4.678 4.350 0.000 0.000 0.286 51 T C 0.518 175.236 174.700 0.030 0.000 0.970 51 T CA -0.088 62.061 62.100 0.083 0.000 1.187 51 T CB 0.063 68.987 68.868 0.093 0.000 0.915 51 T HN 0.573 nan 8.240 nan 0.000 0.529 52 A N 4.391 127.162 122.820 -0.081 0.000 2.483 52 A HA 0.360 4.680 4.320 0.000 0.000 0.238 52 A C 0.916 178.430 177.584 -0.116 0.000 1.070 52 A CA -0.269 51.628 52.037 -0.232 0.000 0.770 52 A CB 0.134 18.689 19.000 -0.741 0.000 1.008 52 A HN 0.717 nan 8.150 nan 0.000 0.497 53 T N 2.706 117.242 114.554 -0.030 0.000 2.749 53 T HA 0.479 4.829 4.350 0.000 0.000 0.295 53 T C -0.394 174.361 174.700 0.092 0.000 0.936 53 T CA 0.098 62.224 62.100 0.043 0.000 1.060 53 T CB 0.150 69.049 68.868 0.053 0.000 0.904 53 T HN 0.852 nan 8.240 nan 0.000 0.500 54 D N 1.267 121.715 120.400 0.079 0.000 2.664 54 D HA 0.311 4.951 4.640 0.000 0.000 0.292 54 D C -0.798 175.556 176.300 0.090 0.000 1.214 54 D CA -1.010 53.046 54.000 0.092 0.000 0.932 54 D CB 0.635 41.466 40.800 0.052 0.000 1.420 54 D HN 0.280 nan 8.370 nan 0.000 0.471 55 K N -0.593 119.849 120.400 0.070 0.000 3.148 55 K HA -0.078 4.242 4.320 0.000 0.000 0.267 55 K C -0.566 176.067 176.600 0.054 0.000 0.996 55 K CA 0.420 56.735 56.287 0.048 0.000 0.737 55 K CB -2.070 30.451 32.500 0.036 0.000 1.308 55 K HN 0.346 nan 8.250 nan 0.000 0.470 56 V N 2.303 122.269 119.914 0.086 0.000 2.267 56 V HA -0.009 4.111 4.120 0.000 0.000 0.254 56 V C 1.808 177.937 176.094 0.058 0.000 1.144 56 V CA -0.245 62.097 62.300 0.070 0.000 0.992 56 V CB 0.826 32.700 31.823 0.083 0.000 1.199 56 V HN 0.334 nan 8.190 nan 0.000 0.493 57 L N 5.599 126.839 121.223 0.028 0.000 2.030 57 L HA -0.287 4.053 4.340 0.000 0.000 0.222 57 L C 2.512 179.390 176.870 0.013 0.000 1.082 57 L CA 2.810 57.655 54.840 0.008 0.000 0.785 57 L CB -0.761 41.297 42.059 -0.002 0.000 0.895 57 L HN 0.620 nan 8.230 nan 0.000 0.439 58 A N -1.396 121.440 122.820 0.027 0.000 2.042 58 A HA -0.161 4.160 4.320 0.000 0.000 0.222 58 A C 2.262 179.908 177.584 0.103 0.000 1.167 58 A CA 2.109 54.172 52.037 0.042 0.000 0.649 58 A CB -0.938 18.090 19.000 0.046 0.000 0.809 58 A HN 0.616 nan 8.150 nan 0.000 0.457 59 A N -0.650 122.252 122.820 0.138 0.000 2.195 59 A HA 0.174 4.494 4.320 0.000 0.000 0.210 59 A C 0.787 178.493 177.584 0.204 0.000 1.165 59 A CA 0.235 52.444 52.037 0.287 0.000 0.806 59 A CB 0.010 19.224 19.000 0.357 0.000 0.847 59 A HN 0.570 nan 8.150 nan 0.000 0.482 60 E N 1.523 121.758 120.200 0.058 0.000 2.282 60 E HA 0.303 4.653 4.350 0.000 0.000 0.247 60 E C -0.220 176.277 176.600 -0.173 0.000 1.113 60 E CA -0.382 55.980 56.400 -0.063 0.000 1.095 60 E CB 0.054 29.717 29.700 -0.062 0.000 1.328 60 E HN 0.651 nan 8.360 nan 0.000 0.463 61 R N -0.271 120.078 120.500 -0.251 0.000 2.870 61 R HA 0.381 4.721 4.340 0.000 0.000 0.262 61 R C -1.159 174.862 176.300 -0.464 0.000 1.112 61 R CA -0.979 54.898 56.100 -0.371 0.000 0.976 61 R CB 0.660 30.731 30.300 -0.382 0.000 1.261 61 R HN -0.001 nan 8.270 nan 0.000 0.453 62 Y N 0.819 120.938 120.300 -0.302 0.000 2.404 62 Y HA 0.259 4.809 4.550 0.000 0.000 0.344 62 Y C -0.627 175.078 175.900 -0.325 0.000 0.995 62 Y CA -0.105 57.860 58.100 -0.225 0.000 1.201 62 Y CB 0.609 38.990 38.460 -0.133 0.000 1.151 62 Y HN 0.315 nan 8.280 nan 0.000 0.517 63 Y N 1.849 122.214 120.300 0.108 0.000 2.477 63 Y HA 0.249 4.799 4.550 0.000 0.000 0.349 63 Y C 0.541 176.460 175.900 0.031 0.000 0.977 63 Y CA -0.724 57.405 58.100 0.050 0.000 1.214 63 Y CB 0.516 38.986 38.460 0.018 0.000 1.124 63 Y HN 0.438 nan 8.280 nan 0.000 0.521 64 T N 6.367 120.995 114.554 0.123 0.000 2.728 64 T HA 0.550 4.900 4.350 0.000 0.000 0.296 64 T C 0.033 174.751 174.700 0.029 0.000 0.940 64 T CA -0.412 61.713 62.100 0.042 0.000 1.013 64 T CB -0.267 68.594 68.868 -0.011 0.000 0.912 64 T HN 0.599 nan 8.240 nan 0.000 0.484 65 I N -0.736 119.836 120.570 0.003 0.000 3.239 65 I HA 0.688 4.858 4.170 0.000 0.000 0.314 65 I C -1.059 175.033 176.117 -0.043 0.000 1.126 65 I CA -1.376 59.915 61.300 -0.015 0.000 0.973 65 I CB 1.992 39.979 38.000 -0.023 0.000 1.252 65 I HN 0.149 nan 8.210 nan 0.000 0.463 66 D N 2.335 122.709 120.400 -0.044 0.000 2.351 66 D HA 0.355 4.995 4.640 0.000 0.000 0.251 66 D C 0.588 176.833 176.300 -0.093 0.000 1.137 66 D CA -0.027 53.939 54.000 -0.057 0.000 0.879 66 D CB 2.102 42.875 40.800 -0.045 0.000 1.181 66 D HN 0.510 nan 8.370 nan 0.000 0.448 67 L N 0.950 122.109 121.223 -0.107 0.000 2.379 67 L HA 0.406 4.746 4.340 0.000 0.000 0.190 67 L C 0.774 177.511 176.870 -0.221 0.000 1.111 67 L CA 0.359 55.095 54.840 -0.173 0.000 0.820 67 L CB 0.025 41.969 42.059 -0.192 0.000 1.046 67 L HN 0.434 nan 8.230 nan 0.000 0.485 68 A N -1.165 121.556 122.820 -0.166 0.000 2.586 68 A HA 0.476 4.796 4.320 0.000 0.000 0.291 68 A C -1.178 176.451 177.584 0.074 0.000 1.062 68 A CA -0.300 51.643 52.037 -0.156 0.000 0.666 68 A CB 1.241 19.942 19.000 -0.498 0.000 1.281 68 A HN -0.110 nan 8.150 nan 0.000 0.421 69 S N 0.660 116.459 115.700 0.165 0.000 2.410 69 S HA 0.453 4.923 4.470 0.000 0.000 0.304 69 S C -1.063 173.897 174.600 0.601 0.000 1.095 69 S CA -0.146 58.237 58.200 0.306 0.000 1.089 69 S CB -0.079 63.252 63.200 0.218 0.000 0.968 69 S HN 0.666 nan 8.310 nan 0.000 0.480 70 W N 5.886 127.370 121.300 0.306 0.000 2.345 70 W HA 0.453 5.113 4.660 0.000 0.000 0.308 70 W C 0.320 176.900 176.519 0.103 0.000 1.273 70 W CA -0.872 56.610 57.345 0.229 0.000 1.243 70 W CB 0.291 29.852 29.460 0.168 0.000 1.260 70 W HN 0.603 nan 8.180 nan 0.000 0.509 71 T N 0.938 115.682 114.554 0.318 0.000 2.930 71 T HA 0.296 4.646 4.350 0.000 0.000 0.290 71 T C 1.221 175.906 174.700 -0.025 0.000 1.052 71 T CA 0.085 62.233 62.100 0.079 0.000 1.017 71 T CB 1.512 70.449 68.868 0.114 0.000 1.137 71 T HN 0.425 nan 8.240 nan 0.000 0.511 72 T N -1.218 113.320 114.554 -0.026 0.000 2.897 72 T HA -0.123 4.227 4.350 0.000 0.000 0.271 72 T C 1.823 176.496 174.700 -0.045 0.000 1.084 72 T CA 1.880 63.931 62.100 -0.083 0.000 1.123 72 T CB -1.267 67.511 68.868 -0.149 0.000 0.865 72 T HN 0.669 nan 8.240 nan 0.000 0.496 73 T N 1.416 115.959 114.554 -0.018 0.000 2.746 73 T HA -0.011 4.339 4.350 0.000 0.000 0.267 73 T C 0.784 175.467 174.700 -0.028 0.000 1.039 73 T CA 0.857 62.950 62.100 -0.011 0.000 1.142 73 T CB -0.360 68.515 68.868 0.012 0.000 0.866 73 T HN 0.458 nan 8.240 nan 0.000 0.444 74 Q N 2.193 121.950 119.800 -0.071 0.000 2.286 74 Q HA 0.152 4.492 4.340 0.000 0.000 0.290 74 Q C 0.315 176.271 176.000 -0.072 0.000 1.049 74 Q CA 0.273 55.973 55.803 -0.170 0.000 0.923 74 Q CB 0.315 28.755 28.738 -0.496 0.000 1.183 74 Q HN 0.626 nan 8.270 nan 0.000 0.383 75 E N 1.008 121.175 120.200 -0.055 0.000 2.239 75 E HA 0.699 5.050 4.350 0.000 0.000 0.261 75 E C -0.782 175.810 176.600 -0.013 0.000 1.016 75 E CA -1.121 55.277 56.400 -0.004 0.000 0.882 75 E CB 0.829 30.551 29.700 0.037 0.000 1.190 75 E HN 0.569 nan 8.360 nan 0.000 0.415 76 A N 1.154 123.962 122.820 -0.020 0.000 2.608 76 A HA 0.018 4.338 4.320 0.000 0.000 0.239 76 A C -0.041 177.514 177.584 -0.049 0.000 1.018 76 A CA 0.534 52.479 52.037 -0.153 0.000 0.766 76 A CB -1.044 17.838 19.000 -0.198 0.000 0.928 76 A HN 0.738 nan 8.150 nan 0.000 0.512 77 F N 0.162 120.153 119.950 0.069 0.000 2.890 77 F HA -0.252 4.275 4.527 0.000 0.000 0.346 77 F C 1.207 177.227 175.800 0.366 0.000 0.660 77 F CA 0.970 59.053 58.000 0.138 0.000 1.091 77 F CB -2.493 36.470 39.000 -0.062 0.000 1.535 77 F HN 0.499 nan 8.300 nan 0.000 0.314 78 S N 0.366 116.266 115.700 0.334 0.000 2.560 78 S HA 0.435 4.905 4.470 0.000 0.000 0.284 78 S C 0.008 174.921 174.600 0.522 0.000 1.327 78 S CA 0.371 58.763 58.200 0.319 0.000 1.055 78 S CB 0.592 63.814 63.200 0.037 0.000 0.868 78 S HN 0.623 nan 8.310 nan 0.000 0.506 79 H N -1.293 118.084 119.070 0.511 0.000 2.990 79 H HA 0.741 5.297 4.556 0.000 0.000 0.336 79 H C -0.988 174.449 175.328 0.182 0.000 1.306 79 H CA -1.405 54.913 56.048 0.451 0.000 1.118 79 H CB 0.754 30.701 29.762 0.308 0.000 1.856 79 H HN 0.584 nan 8.280 nan 0.000 0.538 80 I N -0.973 119.587 120.570 -0.017 0.000 2.498 80 I HA 0.645 4.815 4.170 0.000 0.000 0.290 80 I C -0.947 175.041 176.117 -0.216 0.000 1.032 80 I CA -1.164 59.979 61.300 -0.261 0.000 1.073 80 I CB 2.327 39.983 38.000 -0.573 0.000 1.251 80 I HN 0.464 nan 8.210 nan 0.000 0.426 81 R N 5.815 126.222 120.500 -0.155 0.000 2.294 81 R HA 0.665 5.005 4.340 0.000 0.000 0.319 81 R C -1.252 174.923 176.300 -0.207 0.000 0.984 81 R CA -0.607 55.380 56.100 -0.188 0.000 0.861 81 R CB 1.796 32.078 30.300 -0.029 0.000 1.104 81 R HN 0.579 nan 8.270 nan 0.000 0.451 82 I N 5.058 125.467 120.570 -0.268 0.000 2.359 82 I HA 0.270 4.440 4.170 0.000 0.000 0.284 82 I C -2.182 173.806 176.117 -0.214 0.000 1.018 82 I CA -2.357 58.802 61.300 -0.236 0.000 1.173 82 I CB 1.477 39.306 38.000 -0.285 0.000 1.326 82 I HN 0.362 nan 8.210 nan 0.000 0.462 83 P HA 0.383 nan 4.420 nan 0.000 0.279 83 P C -0.927 176.322 177.300 -0.085 0.000 1.239 83 P CA -0.279 62.787 63.100 -0.057 0.000 0.789 83 P CB 0.843 32.574 31.700 0.051 0.000 0.933 84 L N 4.989 126.169 121.223 -0.071 0.000 2.381 84 L HA 0.449 4.789 4.340 0.000 0.000 0.268 84 L C -1.689 175.319 176.870 0.231 0.000 0.997 84 L CA -2.058 52.720 54.840 -0.104 0.000 0.818 84 L CB 2.616 44.285 42.059 -0.650 0.000 1.310 84 L HN 0.151 nan 8.230 nan 0.000 0.416 85 P HA -0.036 nan 4.420 nan 0.000 0.231 85 P C 1.159 178.469 177.300 0.017 0.000 1.168 85 P CA 0.754 63.988 63.100 0.224 0.000 0.779 85 P CB 0.001 31.874 31.700 0.288 0.000 0.844 86 H N -0.011 119.083 119.070 0.040 0.000 2.294 86 H HA -0.184 4.372 4.556 0.000 0.000 0.282 86 H C 1.890 177.232 175.328 0.023 0.000 1.128 86 H CA 1.799 57.875 56.048 0.048 0.000 1.161 86 H CB -1.307 28.458 29.762 0.005 0.000 1.354 86 H HN -0.023 nan 8.280 nan 0.000 0.474 87 V N 1.238 121.195 119.914 0.071 0.000 2.660 87 V HA -0.192 3.928 4.120 0.000 0.000 0.257 87 V C 2.103 178.174 176.094 -0.040 0.000 1.088 87 V CA 1.536 63.828 62.300 -0.013 0.000 1.106 87 V CB -0.379 31.383 31.823 -0.100 0.000 0.686 87 V HN 0.260 nan 8.190 nan 0.000 0.481 88 L N -0.862 120.341 121.223 -0.033 0.000 2.808 88 L HA 0.344 4.684 4.340 0.000 0.000 0.246 88 L C 2.167 179.044 176.870 0.012 0.000 1.153 88 L CA 0.565 55.387 54.840 -0.031 0.000 0.956 88 L CB -0.167 41.876 42.059 -0.027 0.000 1.270 88 L HN 0.301 nan 8.230 nan 0.000 0.528 89 A N 0.247 123.052 122.820 -0.025 0.000 2.066 89 A HA 0.189 4.509 4.320 0.000 0.000 0.218 89 A C 1.456 178.994 177.584 -0.078 0.000 1.157 89 A CA 1.181 53.131 52.037 -0.144 0.000 0.670 89 A CB -0.340 18.607 19.000 -0.088 0.000 0.804 89 A HN 0.378 nan 8.150 nan 0.000 0.453 90 G N -1.706 107.080 108.800 -0.023 0.000 2.782 90 G HA2 0.336 4.296 3.960 0.000 0.000 0.201 90 G HA3 0.336 4.296 3.960 0.000 0.000 0.201 90 G C 0.600 175.482 174.900 -0.031 0.000 1.374 90 G CA 0.306 45.402 45.100 -0.007 0.000 1.039 90 G HN 0.245 nan 8.290 nan 0.000 0.576 91 E N -0.318 119.876 120.200 -0.011 0.000 2.086 91 E HA -0.211 4.139 4.350 0.000 0.000 0.205 91 E C 1.863 178.455 176.600 -0.014 0.000 1.027 91 E CA 1.722 58.117 56.400 -0.009 0.000 0.830 91 E CB -0.015 29.688 29.700 0.005 0.000 0.751 91 E HN 0.361 nan 8.360 nan 0.000 0.456 92 D N -0.886 119.501 120.400 -0.021 0.000 2.265 92 D HA -0.113 4.527 4.640 0.000 0.000 0.208 92 D C 1.592 177.806 176.300 -0.143 0.000 0.977 92 D CA 1.067 55.055 54.000 -0.020 0.000 0.871 92 D CB -0.451 40.337 40.800 -0.020 0.000 0.925 92 D HN 0.297 nan 8.370 nan 0.000 0.485 93 G N -0.340 108.328 108.800 -0.221 0.000 2.920 93 G HA2 0.229 4.189 3.960 0.000 0.000 0.208 93 G HA3 0.229 4.189 3.960 0.000 0.000 0.208 93 G C 1.195 175.872 174.900 -0.372 0.000 1.159 93 G CA 0.491 45.291 45.100 -0.501 0.000 0.784 93 G HN 0.466 nan 8.290 nan 0.000 0.535 94 G N 0.163 108.921 108.800 -0.070 0.000 2.660 94 G HA2 -0.404 3.556 3.960 0.000 0.000 0.338 94 G HA3 -0.404 3.556 3.960 0.000 0.000 0.338 94 G C 1.352 176.306 174.900 0.091 0.000 1.336 94 G CA 1.157 46.334 45.100 0.127 0.000 0.990 94 G HN 0.585 nan 8.290 nan 0.000 0.537 95 V N 0.529 120.547 119.914 0.173 0.000 2.392 95 V HA -0.119 4.001 4.120 0.000 0.000 0.249 95 V C 2.387 178.517 176.094 0.061 0.000 1.059 95 V CA 2.888 65.243 62.300 0.093 0.000 1.051 95 V CB -0.888 30.996 31.823 0.101 0.000 0.658 95 V HN 0.570 nan 8.190 nan 0.000 0.455 96 F N 2.003 121.979 119.950 0.044 0.000 2.069 96 F HA -0.103 4.424 4.527 0.000 0.000 0.298 96 F C 2.194 177.910 175.800 -0.140 0.000 1.113 96 F CA 1.907 59.898 58.000 -0.015 0.000 1.214 96 F CB -0.963 38.042 39.000 0.010 0.000 0.978 96 F HN 0.137 nan 8.300 nan 0.000 0.474 97 G N -0.298 108.378 108.800 -0.205 0.000 2.418 97 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 97 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 97 G C 1.837 176.531 174.900 -0.343 0.000 1.158 97 G CA 0.938 45.815 45.100 -0.372 0.000 0.771 97 G HN 0.664 nan 8.290 nan 0.000 0.545 98 A N 0.302 122.996 122.820 -0.211 0.000 1.908 98 A HA -0.061 4.259 4.320 0.000 0.000 0.218 98 A C 2.537 179.985 177.584 -0.226 0.000 1.181 98 A CA 2.593 54.532 52.037 -0.164 0.000 0.627 98 A CB -0.924 18.018 19.000 -0.098 0.000 0.818 98 A HN 0.324 nan 8.150 nan 0.000 0.445 99 T N -0.200 114.146 114.554 -0.347 0.000 2.812 99 T HA -0.066 4.284 4.350 0.000 0.000 0.264 99 T C 1.830 176.212 174.700 -0.531 0.000 1.042 99 T CA 1.246 63.048 62.100 -0.496 0.000 1.140 99 T CB -0.348 67.989 68.868 -0.885 0.000 0.870 99 T HN 0.311 nan 8.240 nan 0.000 0.445 100 L N 1.536 122.338 121.223 -0.701 0.000 2.012 100 L HA -0.050 4.290 4.340 0.000 0.000 0.210 100 L C 2.423 179.094 176.870 -0.331 0.000 1.073 100 L CA 1.745 56.200 54.840 -0.641 0.000 0.748 100 L CB -0.416 40.959 42.059 -1.140 0.000 0.891 100 L HN 0.051 nan 8.230 nan 0.000 0.431 101 R N -0.713 119.639 120.500 -0.247 0.000 2.200 101 R HA -0.090 4.250 4.340 0.000 0.000 0.234 101 R C 1.598 177.984 176.300 0.143 0.000 1.127 101 R CA 1.161 57.326 56.100 0.108 0.000 0.989 101 R CB -0.193 30.130 30.300 0.038 0.000 0.869 101 R HN 0.439 nan 8.270 nan 0.000 0.459 102 R N -0.592 119.931 120.500 0.038 0.000 2.427 102 R HA 0.123 4.463 4.340 0.000 0.000 0.262 102 R C -0.474 175.729 176.300 -0.163 0.000 0.943 102 R CA 0.032 56.099 56.100 -0.055 0.000 1.081 102 R CB 0.433 30.649 30.300 -0.139 0.000 1.166 102 R HN 0.192 nan 8.270 nan 0.000 0.534 103 H N -1.554 117.579 119.070 0.105 0.000 2.600 103 H HA 0.049 4.605 4.556 0.000 0.000 0.357 103 H C -0.082 175.480 175.328 0.390 0.000 1.106 103 H CA -0.723 55.442 56.048 0.195 0.000 1.193 103 H CB 1.286 31.158 29.762 0.184 0.000 1.594 103 H HN -0.109 nan 8.280 nan 0.000 0.526 104 Y N 2.883 123.326 120.300 0.239 0.000 2.128 104 Y HA -0.025 4.525 4.550 0.000 0.000 0.284 104 Y C -0.345 175.708 175.900 0.255 0.000 1.154 104 Y CA 1.537 59.732 58.100 0.160 0.000 1.149 104 Y CB -0.025 38.483 38.460 0.079 0.000 0.976 104 Y HN 0.426 nan 8.280 nan 0.000 0.505 105 L N -0.048 121.291 121.223 0.194 0.000 2.365 105 L HA 0.430 4.770 4.340 0.000 0.000 0.273 105 L C -1.015 175.907 176.870 0.087 0.000 1.000 105 L CA -0.790 54.068 54.840 0.029 0.000 0.819 105 L CB 2.163 44.120 42.059 -0.171 0.000 1.284 105 L HN 0.003 nan 8.230 nan 0.000 0.418 106 C N 3.343 122.668 119.300 0.040 0.000 2.609 106 C HA 0.583 5.043 4.460 0.000 0.000 0.313 106 C C -0.840 173.980 174.990 -0.283 0.000 1.175 106 C CA -0.699 58.195 59.018 -0.208 0.000 1.434 106 C CB 1.523 29.094 27.740 -0.281 0.000 2.005 106 C HN 0.927 nan 8.230 nan 0.000 0.471 107 K N 4.288 124.402 120.400 -0.477 0.000 2.545 107 K HA 0.669 4.989 4.320 0.000 0.000 0.252 107 K C -1.118 175.032 176.600 -0.750 0.000 0.948 107 K CA 0.115 55.981 56.287 -0.702 0.000 0.827 107 K CB 1.851 33.851 32.500 -0.833 0.000 1.128 107 K HN 0.789 nan 8.250 nan 0.000 0.429 108 T N 1.710 115.828 114.554 -0.727 0.000 2.821 108 T HA 0.645 4.995 4.350 0.000 0.000 0.306 108 T C -0.848 173.389 174.700 -0.772 0.000 1.313 108 T CA -0.456 61.127 62.100 -0.862 0.000 1.012 108 T CB 1.459 69.863 68.868 -0.772 0.000 1.298 108 T HN 0.729 nan 8.240 nan 0.000 0.502 109 G N 0.112 108.454 108.800 -0.764 0.000 2.552 109 G HA2 0.681 4.641 3.960 0.000 0.000 0.324 109 G HA3 0.681 4.641 3.960 0.000 0.000 0.324 109 G C -1.860 172.519 174.900 -0.868 0.000 1.217 109 G CA -0.816 43.965 45.100 -0.532 0.000 0.989 109 G HN 0.651 nan 8.290 nan 0.000 0.490 110 W N -0.781 120.342 121.300 -0.295 0.000 2.883 110 W HA 0.638 5.298 4.660 0.000 0.000 0.335 110 W C 0.116 176.472 176.519 -0.271 0.000 1.083 110 W CA -0.922 56.234 57.345 -0.316 0.000 1.233 110 W CB 2.098 31.317 29.460 -0.402 0.000 1.412 110 W HN 0.397 nan 8.180 nan 0.000 0.490 111 R N 2.627 123.158 120.500 0.053 0.000 2.388 111 R HA 0.697 5.037 4.340 0.000 0.000 0.314 111 R C -1.773 174.593 176.300 0.110 0.000 0.959 111 R CA -0.424 55.684 56.100 0.013 0.000 0.851 111 R CB 1.208 31.482 30.300 -0.043 0.000 1.168 111 R HN 0.468 nan 8.270 nan 0.000 0.472 112 V N 4.157 124.108 119.914 0.061 0.000 2.604 112 V HA 0.341 4.461 4.120 0.000 0.000 0.305 112 V C -0.625 175.478 176.094 0.015 0.000 1.043 112 V CA -0.772 61.559 62.300 0.052 0.000 0.888 112 V CB 1.860 33.635 31.823 -0.080 0.000 0.995 112 V HN 0.729 nan 8.190 nan 0.000 0.429 113 Q N 3.090 122.883 119.800 -0.011 0.000 2.339 113 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 113 Q C -1.717 174.223 176.000 -0.101 0.000 1.027 113 Q CA -0.405 55.346 55.803 -0.086 0.000 0.759 113 Q CB 1.977 30.613 28.738 -0.170 0.000 1.244 113 Q HN 0.599 nan 8.270 nan 0.000 0.464 114 V N 4.634 124.495 119.914 -0.088 0.000 2.406 114 V HA 0.226 4.346 4.120 0.000 0.000 0.272 114 V C -0.438 175.617 176.094 -0.065 0.000 1.043 114 V CA -0.359 61.888 62.300 -0.089 0.000 0.915 114 V CB 1.402 33.166 31.823 -0.098 0.000 0.988 114 V HN 0.805 nan 8.190 nan 0.000 0.466 115 Q N 3.191 122.954 119.800 -0.063 0.000 2.282 115 Q HA 0.700 5.040 4.340 0.000 0.000 0.260 115 Q C -0.627 175.369 176.000 -0.006 0.000 0.964 115 Q CA -0.236 55.543 55.803 -0.039 0.000 0.880 115 Q CB 2.044 30.751 28.738 -0.052 0.000 1.286 115 Q HN 0.789 nan 8.270 nan 0.000 0.445 116 C N 4.193 123.502 119.300 0.015 0.000 3.072 116 C HA 0.371 4.831 4.460 0.000 0.000 0.400 116 C C -1.745 173.281 174.990 0.060 0.000 1.075 116 C CA -0.729 58.325 59.018 0.061 0.000 1.272 116 C CB -0.104 27.710 27.740 0.123 0.000 1.670 116 C HN 1.033 nan 8.230 nan 0.000 0.516 117 N N 4.298 123.012 118.700 0.024 0.000 2.430 117 N HA 0.810 5.550 4.740 0.000 0.000 0.298 117 N C -0.017 175.439 175.510 -0.090 0.000 1.130 117 N CA 0.064 53.106 53.050 -0.014 0.000 0.894 117 N CB 2.484 40.954 38.487 -0.028 0.000 1.209 117 N HN 0.785 nan 8.380 nan 0.000 0.503 118 A N 1.194 123.935 122.820 -0.132 0.000 2.364 118 A HA 0.688 5.008 4.320 0.000 0.000 0.193 118 A C -0.243 177.187 177.584 -0.256 0.000 1.530 118 A CA 0.518 52.331 52.037 -0.375 0.000 1.613 118 A CB -0.057 18.638 19.000 -0.508 0.000 1.767 118 A HN 1.078 nan 8.150 nan 0.000 0.657 119 S N -2.029 113.596 115.700 -0.124 0.000 2.627 119 S HA 0.289 4.759 4.470 0.000 0.000 0.268 119 S C -0.300 174.442 174.600 0.236 0.000 1.130 119 S CA 0.209 58.504 58.200 0.159 0.000 0.819 119 S CB 0.388 63.786 63.200 0.330 0.000 1.100 119 S HN 0.446 nan 8.310 nan 0.000 0.465 120 Q N -0.241 119.696 119.800 0.228 0.000 2.364 120 Q HA 0.039 4.379 4.340 0.000 0.000 0.209 120 Q C 0.270 176.213 176.000 -0.095 0.000 0.977 120 Q CA 1.402 57.249 55.803 0.073 0.000 0.885 120 Q CB -0.424 28.323 28.738 0.016 0.000 0.941 120 Q HN 0.730 nan 8.270 nan 0.000 0.464 121 F N -1.061 118.945 119.950 0.094 0.000 2.727 121 F HA 0.142 4.669 4.527 0.000 0.000 0.302 121 F C 0.329 176.112 175.800 -0.028 0.000 1.097 121 F CA -0.102 57.916 58.000 0.030 0.000 1.330 121 F CB 0.257 39.248 39.000 -0.014 0.000 1.084 121 F HN -0.005 nan 8.300 nan 0.000 0.578 122 H N -0.273 118.884 119.070 0.146 0.000 2.472 122 H HA 0.672 5.228 4.556 0.000 0.000 0.335 122 H C -0.144 175.203 175.328 0.032 0.000 1.136 122 H CA -0.545 55.554 56.048 0.085 0.000 1.264 122 H CB 1.181 30.955 29.762 0.021 0.000 1.486 122 H HN 0.046 nan 8.280 nan 0.000 0.517 123 A N 1.562 124.465 122.820 0.139 0.000 2.374 123 A HA 0.838 5.158 4.320 0.000 0.000 0.317 123 A C -0.039 177.579 177.584 0.056 0.000 1.094 123 A CA 0.005 52.088 52.037 0.076 0.000 0.765 123 A CB 1.155 20.179 19.000 0.039 0.000 1.268 123 A HN 1.000 nan 8.150 nan 0.000 0.438 124 G N -0.491 108.376 108.800 0.111 0.000 2.347 124 G HA2 0.604 4.564 3.960 0.000 0.000 0.321 124 G HA3 0.604 4.564 3.960 0.000 0.000 0.321 124 G C -0.732 174.386 174.900 0.363 0.000 1.412 124 G CA 0.166 45.397 45.100 0.218 0.000 0.990 124 G HN 2.363 nan 8.290 nan 0.000 0.637 125 S N -1.039 114.945 115.700 0.473 0.000 2.535 125 S HA 0.783 5.253 4.470 0.000 0.000 0.272 125 S C -1.070 173.628 174.600 0.164 0.000 1.149 125 S CA -0.908 57.506 58.200 0.357 0.000 0.888 125 S CB 1.667 65.050 63.200 0.305 0.000 1.110 125 S HN 1.121 nan 8.310 nan 0.000 0.463 126 L N 2.100 123.346 121.223 0.037 0.000 2.346 126 L HA 0.629 4.969 4.340 0.000 0.000 0.274 126 L C -1.043 175.677 176.870 -0.250 0.000 1.007 126 L CA -1.104 53.572 54.840 -0.274 0.000 0.818 126 L CB 1.762 43.622 42.059 -0.331 0.000 1.284 126 L HN 0.688 nan 8.230 nan 0.000 0.424 127 L N 3.656 124.413 121.223 -0.777 0.000 2.270 127 L HA 0.389 4.729 4.340 0.000 0.000 0.286 127 L C -0.588 176.252 176.870 -0.050 0.000 1.059 127 L CA -0.083 54.505 54.840 -0.420 0.000 0.839 127 L CB 1.160 42.718 42.059 -0.836 0.000 1.221 127 L HN 0.257 nan 8.230 nan 0.000 0.431 128 V N 7.112 127.071 119.914 0.074 0.000 2.333 128 V HA 0.486 4.606 4.120 0.000 0.000 0.274 128 V C -0.129 176.064 176.094 0.163 0.000 1.028 128 V CA -0.333 61.974 62.300 0.012 0.000 0.851 128 V CB 0.288 32.089 31.823 -0.036 0.000 1.000 128 V HN 0.648 nan 8.190 nan 0.000 0.456 129 F N 2.976 122.847 119.950 -0.131 0.000 2.664 129 F HA 0.849 5.376 4.527 0.000 0.000 0.317 129 F C -0.989 174.657 175.800 -0.256 0.000 1.108 129 F CA -1.599 56.332 58.000 -0.115 0.000 0.957 129 F CB 2.038 41.030 39.000 -0.012 0.000 1.365 129 F HN 0.228 nan 8.300 nan 0.000 0.475 130 M N 2.428 122.074 119.600 0.076 0.000 2.253 130 M HA 0.726 5.206 4.480 0.000 0.000 0.314 130 M C -1.065 175.345 176.300 0.183 0.000 1.019 130 M CA -0.841 54.407 55.300 -0.086 0.000 0.932 130 M CB 2.041 34.474 32.600 -0.279 0.000 1.606 130 M HN 0.926 nan 8.290 nan 0.000 0.430 131 A N 4.915 127.739 122.820 0.007 0.000 2.371 131 A HA 0.947 5.267 4.320 0.000 0.000 0.311 131 A C -2.820 174.750 177.584 -0.023 0.000 1.068 131 A CA -1.639 50.273 52.037 -0.208 0.000 0.744 131 A CB 1.142 19.486 19.000 -1.094 0.000 1.239 131 A HN 0.403 nan 8.150 nan 0.000 0.435 132 P HA 0.246 nan 4.420 nan 0.000 0.275 132 P C -0.445 176.800 177.300 -0.093 0.000 1.227 132 P CA 0.342 63.119 63.100 -0.538 0.000 0.781 132 P CB 0.565 31.921 31.700 -0.574 0.000 0.906 133 E N -0.460 119.700 120.200 -0.067 0.000 2.494 133 E HA -0.265 4.085 4.350 0.000 0.000 0.249 133 E C -0.426 176.297 176.600 0.205 0.000 1.184 133 E CA 0.772 57.243 56.400 0.118 0.000 0.727 133 E CB -2.176 27.584 29.700 0.100 0.000 1.281 133 E HN 0.467 nan 8.360 nan 0.000 0.405 134 F N 1.117 121.095 119.950 0.047 0.000 2.472 134 F HA 0.170 4.697 4.527 0.000 0.000 0.364 134 F C 0.735 176.637 175.800 0.170 0.000 1.090 134 F CA -0.734 57.322 58.000 0.092 0.000 1.188 134 F CB 0.340 39.322 39.000 -0.029 0.000 1.105 134 F HN 0.029 nan 8.300 nan 0.000 0.536 135 Y N 5.173 125.368 120.300 -0.175 0.000 2.852 135 Y HA -0.030 4.520 4.550 0.000 0.000 0.343 135 Y C 1.351 177.333 175.900 0.138 0.000 1.280 135 Y CA 0.675 58.769 58.100 -0.011 0.000 1.604 135 Y CB 0.273 38.706 38.460 -0.044 0.000 1.216 135 Y HN 0.714 nan 8.280 nan 0.000 0.541 136 T N 1.632 115.985 114.554 -0.335 0.000 3.085 136 T HA 0.310 4.660 4.350 0.000 0.000 0.264 136 T C 0.846 175.199 174.700 -0.579 0.000 1.019 136 T CA 0.067 61.979 62.100 -0.312 0.000 0.910 136 T CB -0.311 68.524 68.868 -0.055 0.000 1.059 136 T HN 0.798 nan 8.240 nan 0.000 0.542 137 G N 1.656 109.694 108.800 -1.272 0.000 2.353 137 G HA2 0.306 4.266 3.960 0.000 0.000 0.239 137 G HA3 0.306 4.266 3.960 0.000 0.000 0.239 137 G C 0.700 175.305 174.900 -0.491 0.000 1.295 137 G CA -0.542 44.063 45.100 -0.825 0.000 0.884 137 G HN 0.104 nan 8.290 nan 0.000 0.537 138 K N 1.566 121.805 120.400 -0.267 0.000 2.099 138 K HA 0.158 4.478 4.320 0.000 0.000 0.203 138 K C 1.287 177.821 176.600 -0.110 0.000 1.047 138 K CA 1.153 57.337 56.287 -0.172 0.000 0.963 138 K CB 0.121 32.544 32.500 -0.128 0.000 0.759 138 K HN 0.637 nan 8.250 nan 0.000 0.451 139 G N -0.244 108.514 108.800 -0.070 0.000 2.649 139 G HA2 0.280 4.240 3.960 0.000 0.000 0.290 139 G HA3 0.280 4.240 3.960 0.000 0.000 0.290 139 G C -1.406 173.506 174.900 0.019 0.000 1.426 139 G CA -0.596 44.502 45.100 -0.003 0.000 0.794 139 G HN -0.133 nan 8.290 nan 0.000 0.483 140 T N 1.318 115.923 114.554 0.084 0.000 2.737 140 T HA 0.249 4.599 4.350 0.000 0.000 0.296 140 T C 0.669 175.362 174.700 -0.012 0.000 0.922 140 T CA -0.127 62.011 62.100 0.064 0.000 1.079 140 T CB 0.639 69.624 68.868 0.196 0.000 0.892 140 T HN 0.577 nan 8.240 nan 0.000 0.514 141 K N 4.350 124.695 120.400 -0.092 0.000 2.315 141 K HA 0.011 4.331 4.320 0.000 0.000 0.281 141 K C 0.481 177.063 176.600 -0.030 0.000 1.086 141 K CA -0.406 55.839 56.287 -0.070 0.000 1.042 141 K CB -0.082 32.356 32.500 -0.103 0.000 0.949 141 K HN 0.661 nan 8.250 nan 0.000 0.450 142 T N 2.375 116.924 114.554 -0.009 0.000 2.642 142 T HA 0.185 4.535 4.350 0.000 0.000 0.258 142 T C 1.074 175.773 174.700 -0.001 0.000 1.022 142 T CA 0.208 62.311 62.100 0.006 0.000 1.266 142 T CB 0.035 68.907 68.868 0.007 0.000 0.987 142 T HN 0.915 nan 8.240 nan 0.000 0.518 143 G N 3.518 112.320 108.800 0.004 0.000 3.151 143 G HA2 -0.215 3.745 3.960 0.000 0.000 0.197 143 G HA3 -0.215 3.745 3.960 0.000 0.000 0.197 143 G C 0.646 175.545 174.900 -0.002 0.000 1.682 143 G CA 0.115 45.215 45.100 0.000 0.000 1.205 143 G HN 0.592 nan 8.290 nan 0.000 0.510 144 D N 0.590 120.980 120.400 -0.017 0.000 2.317 144 D HA 0.121 4.761 4.640 0.000 0.000 0.211 144 D C 1.601 177.895 176.300 -0.010 0.000 0.966 144 D CA 1.142 55.129 54.000 -0.022 0.000 0.876 144 D CB 0.162 40.934 40.800 -0.046 0.000 0.927 144 D HN 0.496 nan 8.370 nan 0.000 0.519 145 M N 0.720 120.321 119.600 0.000 0.000 2.417 145 M HA -0.176 4.304 4.480 0.000 0.000 0.205 145 M C -1.051 175.248 176.300 -0.001 0.000 0.452 145 M CA 0.780 56.117 55.300 0.062 0.000 0.512 145 M CB -0.490 32.160 32.600 0.084 0.000 1.774 145 M HN -0.075 nan 8.290 nan 0.000 0.874 146 E N -1.084 118.989 120.200 -0.211 0.000 2.446 146 E HA 0.647 4.997 4.350 0.000 0.000 0.276 146 E C -2.609 173.501 176.600 -0.816 0.000 0.969 146 E CA -1.558 54.517 56.400 -0.543 0.000 0.800 146 E CB 1.426 30.960 29.700 -0.276 0.000 1.341 146 E HN -0.031 nan 8.360 nan 0.000 0.460 147 P HA 0.125 nan 4.420 nan 0.000 0.275 147 P C -0.335 176.798 177.300 -0.279 0.000 1.266 147 P CA -0.161 62.624 63.100 -0.524 0.000 0.793 147 P CB 0.278 31.822 31.700 -0.260 0.000 1.074 148 T N -3.521 110.913 114.554 -0.200 0.000 2.841 148 T HA 0.375 4.725 4.350 0.000 0.000 0.283 148 T C -0.449 174.140 174.700 -0.184 0.000 1.000 148 T CA -0.656 61.342 62.100 -0.170 0.000 0.977 148 T CB 0.279 69.078 68.868 -0.115 0.000 0.979 148 T HN 0.401 nan 8.240 nan 0.000 0.446 149 D N 1.858 122.144 120.400 -0.189 0.000 2.701 149 D HA -0.113 4.528 4.640 0.000 0.000 0.235 149 D C -1.570 174.584 176.300 -0.244 0.000 1.155 149 D CA 0.638 54.526 54.000 -0.186 0.000 0.649 149 D CB -1.122 39.607 40.800 -0.117 0.000 1.050 149 D HN 0.493 nan 8.370 nan 0.000 0.425 150 P HA -0.201 nan 4.420 nan 0.000 0.217 150 P C 1.339 178.540 177.300 -0.165 0.000 1.158 150 P CA 1.161 64.004 63.100 -0.428 0.000 0.887 150 P CB -0.139 31.091 31.700 -0.783 0.000 0.792 151 F N -1.305 118.548 119.950 -0.161 0.000 2.693 151 F HA 0.216 4.743 4.527 0.000 0.000 0.303 151 F C 1.240 177.002 175.800 -0.064 0.000 1.143 151 F CA -0.322 57.570 58.000 -0.180 0.000 1.389 151 F CB -1.473 37.358 39.000 -0.281 0.000 1.060 151 F HN -0.143 nan 8.300 nan 0.000 0.535 152 T N 1.544 116.153 114.554 0.093 0.000 2.859 152 T HA 0.480 4.830 4.350 0.000 0.000 0.281 152 T C -0.056 174.630 174.700 -0.022 0.000 1.005 152 T CA -0.709 61.411 62.100 0.035 0.000 1.025 152 T CB 0.998 69.861 68.868 -0.009 0.000 0.977 152 T HN 0.199 nan 8.240 nan 0.000 0.458 153 M N 3.735 123.312 119.600 -0.038 0.000 2.228 153 M HA 0.306 4.786 4.480 0.000 0.000 0.351 153 M C -0.313 175.918 176.300 -0.114 0.000 1.233 153 M CA -0.244 55.001 55.300 -0.091 0.000 1.129 153 M CB 0.445 32.977 32.600 -0.113 0.000 1.604 153 M HN 0.361 nan 8.290 nan 0.000 0.457 154 D N 4.129 124.445 120.400 -0.141 0.000 2.520 154 D HA -0.022 4.618 4.640 0.000 0.000 0.243 154 D C 0.965 177.155 176.300 -0.183 0.000 1.160 154 D CA 0.726 54.632 54.000 -0.156 0.000 0.877 154 D CB 0.969 41.658 40.800 -0.185 0.000 1.150 154 D HN 0.808 nan 8.370 nan 0.000 0.494 155 T N -1.585 112.884 114.554 -0.141 0.000 3.086 155 T HA 0.090 4.440 4.350 0.000 0.000 0.250 155 T C 0.775 175.395 174.700 -0.134 0.000 1.074 155 T CA -0.168 61.853 62.100 -0.132 0.000 0.988 155 T CB 0.082 68.902 68.868 -0.080 0.000 0.988 155 T HN 0.436 nan 8.240 nan 0.000 0.530 156 T N -1.724 112.741 114.554 -0.147 0.000 2.982 156 T HA 0.491 4.841 4.350 0.000 0.000 0.321 156 T C -1.099 173.545 174.700 -0.094 0.000 1.229 156 T CA -1.209 60.833 62.100 -0.097 0.000 1.044 156 T CB 0.525 69.397 68.868 0.008 0.000 1.184 156 T HN 0.322 nan 8.240 nan 0.000 0.477 157 W N 1.988 123.265 121.300 -0.038 0.000 2.391 157 W HA 0.256 4.916 4.660 0.000 0.000 0.339 157 W C 1.261 177.719 176.519 -0.101 0.000 1.252 157 W CA -0.296 57.009 57.345 -0.068 0.000 1.304 157 W CB 0.309 29.752 29.460 -0.028 0.000 1.179 157 W HN 0.458 nan 8.180 nan 0.000 0.567 158 R N 2.817 123.352 120.500 0.058 0.000 2.255 158 R HA 0.509 4.849 4.340 0.000 0.000 0.326 158 R C 0.053 176.306 176.300 -0.078 0.000 0.986 158 R CA -0.755 55.271 56.100 -0.123 0.000 0.847 158 R CB 0.973 31.056 30.300 -0.361 0.000 1.111 158 R HN 0.558 nan 8.270 nan 0.000 0.452 159 A N 5.893 128.759 122.820 0.077 0.000 2.477 159 A HA 0.260 4.580 4.320 0.000 0.000 0.246 159 A C -1.934 175.814 177.584 0.274 0.000 1.078 159 A CA -1.074 51.061 52.037 0.163 0.000 0.770 159 A CB -0.193 18.900 19.000 0.155 0.000 1.011 159 A HN 0.438 nan 8.150 nan 0.000 0.494 160 P HA 0.132 nan 4.420 nan 0.000 0.270 160 P C -0.738 176.701 177.300 0.231 0.000 1.223 160 P CA -0.037 63.269 63.100 0.344 0.000 0.785 160 P CB 0.371 32.233 31.700 0.271 0.000 0.923 161 Q N 0.363 120.276 119.800 0.188 0.000 2.294 161 Q HA 0.256 4.596 4.340 0.000 0.000 0.257 161 Q C 1.677 177.723 176.000 0.076 0.000 0.955 161 Q CA -0.219 55.650 55.803 0.110 0.000 0.936 161 Q CB 0.915 29.679 28.738 0.043 0.000 1.188 161 Q HN 0.607 nan 8.270 nan 0.000 0.420 162 G N 2.727 111.579 108.800 0.088 0.000 2.505 162 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 162 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 162 G C 0.482 175.427 174.900 0.075 0.000 1.145 162 G CA 0.854 46.014 45.100 0.099 0.000 0.761 162 G HN 0.640 nan 8.290 nan 0.000 0.571 163 A N 0.761 123.598 122.820 0.028 0.000 2.644 163 A HA 0.642 4.962 4.320 0.000 0.000 0.343 163 A C -2.360 175.198 177.584 -0.044 0.000 1.324 163 A CA -1.374 50.654 52.037 -0.015 0.000 0.846 163 A CB 1.052 20.027 19.000 -0.042 0.000 1.128 163 A HN 0.080 nan 8.150 nan 0.000 0.484 164 P HA -0.022 nan 4.420 nan 0.000 0.219 164 P C 0.950 178.208 177.300 -0.070 0.000 1.501 164 P CA 0.754 63.825 63.100 -0.048 0.000 1.124 164 P CB -0.788 30.883 31.700 -0.048 0.000 1.848 165 T N -2.207 112.284 114.554 -0.105 0.000 3.144 165 T HA 0.404 4.754 4.350 0.000 0.000 0.249 165 T C 1.004 175.668 174.700 -0.060 0.000 1.089 165 T CA 0.156 62.208 62.100 -0.081 0.000 0.989 165 T CB -0.378 68.465 68.868 -0.041 0.000 0.992 165 T HN 0.456 nan 8.240 nan 0.000 0.540 166 G N 1.124 109.805 108.800 -0.199 0.000 2.632 166 G HA2 -0.114 3.846 3.960 0.000 0.000 0.224 166 G HA3 -0.114 3.846 3.960 0.000 0.000 0.224 166 G C -1.117 173.356 174.900 -0.712 0.000 1.341 166 G CA -0.609 44.297 45.100 -0.324 0.000 0.880 166 G HN 0.499 nan 8.290 nan 0.000 0.566 167 Y N 0.499 120.711 120.300 -0.148 0.000 2.332 167 Y HA 0.646 5.196 4.550 0.000 0.000 0.326 167 Y C 1.036 176.663 175.900 -0.456 0.000 0.978 167 Y CA -0.896 57.099 58.100 -0.175 0.000 1.205 167 Y CB 1.411 39.859 38.460 -0.019 0.000 1.131 167 Y HN 0.571 nan 8.280 nan 0.000 0.462 168 R N 1.470 121.839 120.500 -0.219 0.000 2.531 168 R HA 0.196 4.536 4.340 0.000 0.000 0.273 168 R C -0.465 175.656 176.300 -0.298 0.000 1.070 168 R CA -0.263 55.621 56.100 -0.360 0.000 1.112 168 R CB 0.732 30.948 30.300 -0.140 0.000 1.049 168 R HN 0.719 nan 8.270 nan 0.000 0.508 169 Y N -0.223 120.106 120.300 0.049 0.000 2.442 169 Y HA -0.009 4.541 4.550 0.000 0.000 0.250 169 Y C 1.375 177.295 175.900 0.032 0.000 1.113 169 Y CA -0.327 57.801 58.100 0.048 0.000 1.273 169 Y CB -0.049 38.434 38.460 0.038 0.000 1.138 169 Y HN 0.596 nan 8.280 nan 0.000 0.522 170 D N -1.133 119.333 120.400 0.110 0.000 2.358 170 D HA -0.051 4.589 4.640 0.000 0.000 0.241 170 D C 0.840 177.176 176.300 0.059 0.000 1.094 170 D CA 0.805 54.846 54.000 0.070 0.000 0.907 170 D CB -0.177 40.639 40.800 0.027 0.000 0.893 170 D HN 0.031 nan 8.370 nan 0.000 0.528 171 S N -1.189 114.558 115.700 0.079 0.000 3.146 171 S HA -0.237 4.233 4.470 0.000 0.000 0.285 171 S C 0.388 175.015 174.600 0.045 0.000 1.293 171 S CA 0.871 59.112 58.200 0.067 0.000 1.137 171 S CB -0.797 62.438 63.200 0.059 0.000 1.357 171 S HN 0.615 nan 8.310 nan 0.000 0.678 172 R N 0.518 121.038 120.500 0.033 0.000 2.700 172 R HA 0.671 5.011 4.340 0.000 0.000 0.253 172 R C 0.416 176.726 176.300 0.018 0.000 1.091 172 R CA -0.169 55.945 56.100 0.023 0.000 1.104 172 R CB 0.839 31.148 30.300 0.015 0.000 1.202 172 R HN 0.374 nan 8.270 nan 0.000 0.532 173 T N -2.563 112.002 114.554 0.018 0.000 2.907 173 T HA 0.816 5.166 4.350 0.000 0.000 0.290 173 T C 0.042 174.758 174.700 0.026 0.000 1.066 173 T CA -0.499 61.608 62.100 0.013 0.000 1.012 173 T CB 2.117 70.989 68.868 0.007 0.000 1.184 173 T HN 0.879 nan 8.240 nan 0.000 0.522 174 G N -0.010 108.804 108.800 0.023 0.000 2.453 174 G HA2 0.397 4.357 3.960 0.000 0.000 0.665 174 G HA3 0.397 4.357 3.960 0.000 0.000 0.665 174 G C -0.435 174.558 174.900 0.154 0.000 1.411 174 G CA -0.335 44.797 45.100 0.054 0.000 0.889 174 G HN 1.085 nan 8.290 nan 0.000 0.651 175 F N -0.980 118.955 119.950 -0.025 0.000 2.944 175 F HA -0.082 4.445 4.527 0.000 0.000 0.240 175 F C 1.102 176.991 175.800 0.148 0.000 1.478 175 F CA 3.149 61.161 58.000 0.020 0.000 1.867 175 F CB -1.273 37.589 39.000 -0.231 0.000 0.505 175 F HN 1.729 nan 8.300 nan 0.000 0.300 176 F N -2.568 117.489 119.950 0.178 0.000 2.741 176 F HA 0.765 5.292 4.527 0.000 0.000 0.311 176 F C -0.807 174.980 175.800 -0.022 0.000 1.149 176 F CA -1.401 56.599 58.000 0.001 0.000 0.930 176 F CB 0.965 39.916 39.000 -0.081 0.000 1.312 176 F HN 0.501 nan 8.300 nan 0.000 0.450 177 A N 2.124 125.049 122.820 0.175 0.000 2.306 177 A HA 0.657 4.977 4.320 0.000 0.000 0.330 177 A C 0.702 178.422 177.584 0.228 0.000 1.146 177 A CA -0.887 51.182 52.037 0.053 0.000 0.827 177 A CB 0.825 19.749 19.000 -0.127 0.000 1.178 177 A HN 0.881 nan 8.150 nan 0.000 0.490 178 M N 1.374 121.042 119.600 0.113 0.000 2.446 178 M HA -0.117 4.363 4.480 0.000 0.000 0.263 178 M C 1.019 177.309 176.300 -0.016 0.000 1.066 178 M CA 1.195 56.575 55.300 0.134 0.000 1.087 178 M CB -1.632 31.006 32.600 0.064 0.000 1.406 178 M HN 0.889 nan 8.290 nan 0.000 0.459 179 N N 0.676 119.319 118.700 -0.094 0.000 2.434 179 N HA -0.056 4.684 4.740 0.000 0.000 0.196 179 N C 0.132 175.560 175.510 -0.137 0.000 1.183 179 N CA -0.187 52.731 53.050 -0.219 0.000 0.849 179 N CB -1.423 36.670 38.487 -0.657 0.000 0.992 179 N HN 0.527 nan 8.380 nan 0.000 0.460 180 H N -1.369 117.677 119.070 -0.041 0.000 2.886 180 H HA 0.362 4.918 4.556 0.000 0.000 0.329 180 H C -0.473 174.863 175.328 0.014 0.000 1.044 180 H CA -0.427 55.608 56.048 -0.022 0.000 1.456 180 H CB 0.507 30.250 29.762 -0.031 0.000 1.464 180 H HN 0.053 nan 8.280 nan 0.000 0.573 181 Q N 2.826 122.699 119.800 0.121 0.000 2.397 181 Q HA 0.184 4.524 4.340 0.000 0.000 0.260 181 Q C -1.084 175.012 176.000 0.160 0.000 1.002 181 Q CA -0.762 55.150 55.803 0.181 0.000 0.716 181 Q CB 0.673 29.522 28.738 0.186 0.000 1.258 181 Q HN 0.784 nan 8.270 nan 0.000 0.477 182 N N 3.066 121.829 118.700 0.106 0.000 2.549 182 N HA -0.059 4.681 4.740 0.000 0.000 0.267 182 N C 1.056 176.225 175.510 -0.569 0.000 1.182 182 N CA 0.193 53.164 53.050 -0.132 0.000 1.019 182 N CB 0.702 39.180 38.487 -0.016 0.000 1.380 182 N HN 0.694 nan 8.380 nan 0.000 0.505 183 Q N 1.737 120.818 119.800 -1.197 0.000 2.242 183 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 183 Q C 0.879 176.004 176.000 -1.459 0.000 0.992 183 Q CA 1.565 55.947 55.803 -2.368 0.000 0.889 183 Q CB -0.741 26.328 28.738 -2.782 0.000 0.913 183 Q HN 0.665 nan 8.270 nan 0.000 0.422 184 W N 1.519 122.299 121.300 -0.867 0.000 2.359 184 W HA -0.133 4.527 4.660 0.000 0.000 0.275 184 W C 1.832 178.219 176.519 -0.221 0.000 1.217 184 W CA 1.262 58.349 57.345 -0.429 0.000 1.196 184 W CB -0.015 29.273 29.460 -0.287 0.000 1.129 184 W HN 0.318 nan 8.180 nan 0.000 0.566 185 Q N -1.777 117.964 119.800 -0.099 0.000 2.179 185 Q HA -0.008 4.332 4.340 0.000 0.000 0.213 185 Q C 1.308 177.333 176.000 0.042 0.000 0.833 185 Q CA -0.365 55.430 55.803 -0.013 0.000 0.990 185 Q CB -0.196 28.534 28.738 -0.013 0.000 1.132 185 Q HN 0.231 nan 8.270 nan 0.000 0.493 186 W N 1.310 122.551 121.300 -0.099 0.000 2.341 186 W HA -0.150 4.510 4.660 0.000 0.000 0.283 186 W C 2.035 178.336 176.519 -0.364 0.000 1.215 186 W CA 1.907 59.111 57.345 -0.235 0.000 1.211 186 W CB -0.928 28.378 29.460 -0.257 0.000 1.131 186 W HN 0.233 nan 8.180 nan 0.000 0.552 187 T N -2.057 112.483 114.554 -0.024 0.000 3.098 187 T HA -0.088 4.262 4.350 0.000 0.000 0.266 187 T C 1.715 176.404 174.700 -0.017 0.000 1.145 187 T CA 1.151 63.099 62.100 -0.253 0.000 1.092 187 T CB -0.928 67.811 68.868 -0.214 0.000 0.908 187 T HN 0.079 nan 8.240 nan 0.000 0.526 188 V N -3.173 116.725 119.914 -0.027 0.000 2.970 188 V HA 0.199 4.319 4.120 0.000 0.000 0.260 188 V C 0.806 176.929 176.094 0.047 0.000 1.100 188 V CA -0.242 62.053 62.300 -0.008 0.000 1.122 188 V CB -1.406 30.356 31.823 -0.102 0.000 0.721 188 V HN 0.337 nan 8.190 nan 0.000 0.483 189 Y N 1.824 122.182 120.300 0.096 0.000 2.336 189 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 189 Y C -2.033 174.009 175.900 0.237 0.000 1.211 189 Y CA -3.087 55.103 58.100 0.151 0.000 1.346 189 Y CB -0.089 38.402 38.460 0.052 0.000 1.271 189 Y HN 0.090 nan 8.280 nan 0.000 0.538 190 P HA -0.010 nan 4.420 nan 0.000 0.258 190 P C -0.643 176.798 177.300 0.235 0.000 1.187 190 P CA 1.042 64.232 63.100 0.151 0.000 0.767 190 P CB 0.002 31.660 31.700 -0.070 0.000 0.770 191 H N 1.417 120.557 119.070 0.115 0.000 2.918 191 H HA 0.542 5.098 4.556 0.000 0.000 0.303 191 H C -1.535 173.859 175.328 0.110 0.000 1.380 191 H CA -0.904 55.232 56.048 0.147 0.000 1.134 191 H CB 1.277 31.177 29.762 0.230 0.000 1.842 191 H HN 0.340 nan 8.280 nan 0.000 0.533 192 Q N 0.510 120.437 119.800 0.210 0.000 2.416 192 Q HA 0.504 4.844 4.340 0.000 0.000 0.281 192 Q C -0.946 175.255 176.000 0.334 0.000 1.067 192 Q CA -0.950 54.957 55.803 0.175 0.000 0.809 192 Q CB 3.510 32.285 28.738 0.062 0.000 1.418 192 Q HN 0.500 nan 8.270 nan 0.000 0.411 193 I N 2.087 122.834 120.570 0.294 0.000 2.336 193 I HA 0.267 4.437 4.170 0.000 0.000 0.292 193 I C -0.536 175.689 176.117 0.180 0.000 0.991 193 I CA -0.531 60.944 61.300 0.292 0.000 1.227 193 I CB 1.175 39.366 38.000 0.317 0.000 1.366 193 I HN 0.358 nan 8.210 nan 0.000 0.466 194 L N 7.837 129.151 121.223 0.152 0.000 2.328 194 L HA 0.319 4.659 4.340 0.000 0.000 0.280 194 L C -0.089 176.875 176.870 0.156 0.000 1.111 194 L CA 0.036 54.945 54.840 0.114 0.000 0.909 194 L CB -0.176 41.923 42.059 0.067 0.000 1.277 194 L HN 0.613 nan 8.230 nan 0.000 0.433 195 N N 3.920 122.709 118.700 0.149 0.000 2.462 195 N HA 0.175 4.915 4.740 0.000 0.000 0.242 195 N C 1.251 176.843 175.510 0.137 0.000 1.010 195 N CA -0.506 52.639 53.050 0.159 0.000 0.939 195 N CB 0.912 39.476 38.487 0.128 0.000 1.127 195 N HN 0.678 nan 8.380 nan 0.000 0.509 196 L N 3.238 124.564 121.223 0.172 0.000 2.123 196 L HA -0.304 4.036 4.340 0.000 0.000 0.217 196 L C 2.492 179.413 176.870 0.084 0.000 1.081 196 L CA 1.664 56.581 54.840 0.128 0.000 0.772 196 L CB -0.504 41.631 42.059 0.126 0.000 0.890 196 L HN 0.675 nan 8.230 nan 0.000 0.437 197 R N -1.362 119.185 120.500 0.077 0.000 2.236 197 R HA -0.018 4.322 4.340 0.000 0.000 0.208 197 R C 1.606 177.929 176.300 0.039 0.000 1.036 197 R CA 1.352 57.479 56.100 0.045 0.000 1.001 197 R CB -0.459 29.858 30.300 0.029 0.000 0.896 197 R HN 0.176 nan 8.270 nan 0.000 0.464 198 T N 0.439 115.024 114.554 0.052 0.000 3.044 198 T HA 0.081 4.431 4.350 0.000 0.000 0.237 198 T C 0.053 174.778 174.700 0.041 0.000 1.001 198 T CA 0.464 62.590 62.100 0.044 0.000 1.160 198 T CB 0.089 68.988 68.868 0.052 0.000 0.889 198 T HN 0.425 nan 8.240 nan 0.000 0.442 199 N N 0.982 119.713 118.700 0.051 0.000 2.331 199 N HA 0.194 4.934 4.740 0.000 0.000 0.280 199 N C 0.004 175.540 175.510 0.045 0.000 1.155 199 N CA -0.464 52.611 53.050 0.041 0.000 0.822 199 N CB 1.397 39.907 38.487 0.039 0.000 1.619 199 N HN 0.150 nan 8.380 nan 0.000 0.476 200 T N -3.365 111.205 114.554 0.028 0.000 3.107 200 T HA 0.168 4.518 4.350 0.000 0.000 0.249 200 T C 0.324 175.031 174.700 0.011 0.000 1.096 200 T CA 0.712 62.826 62.100 0.024 0.000 1.012 200 T CB -0.635 68.237 68.868 0.007 0.000 0.977 200 T HN 0.827 nan 8.240 nan 0.000 0.527 201 T N -0.455 114.104 114.554 0.007 0.000 2.894 201 T HA 0.673 5.023 4.350 0.000 0.000 0.309 201 T C -0.924 173.774 174.700 -0.004 0.000 1.208 201 T CA -0.595 61.499 62.100 -0.010 0.000 1.016 201 T CB 1.910 70.759 68.868 -0.032 0.000 1.192 201 T HN 0.569 nan 8.240 nan 0.000 0.491 202 V N -1.277 118.628 119.914 -0.015 0.000 2.735 202 V HA 0.755 4.875 4.120 0.000 0.000 0.310 202 V C -1.314 174.763 176.094 -0.028 0.000 1.061 202 V CA -0.774 61.520 62.300 -0.010 0.000 0.913 202 V CB 2.080 33.904 31.823 0.003 0.000 1.005 202 V HN 1.010 nan 8.190 nan 0.000 0.428 203 D N 4.219 124.606 120.400 -0.022 0.000 2.481 203 D HA 0.625 5.265 4.640 0.000 0.000 0.246 203 D C -0.932 175.351 176.300 -0.029 0.000 1.109 203 D CA -0.091 53.895 54.000 -0.024 0.000 0.845 203 D CB 2.439 43.230 40.800 -0.015 0.000 1.160 203 D HN 0.515 nan 8.370 nan 0.000 0.534 204 L N 1.495 122.695 121.223 -0.039 0.000 2.341 204 L HA 0.553 4.893 4.340 0.000 0.000 0.267 204 L C -0.200 176.625 176.870 -0.075 0.000 1.009 204 L CA -0.731 54.070 54.840 -0.065 0.000 0.819 204 L CB 2.653 44.656 42.059 -0.095 0.000 1.323 204 L HN 0.265 nan 8.230 nan 0.000 0.425 205 E N 1.172 121.311 120.200 -0.102 0.000 2.304 205 E HA 0.558 4.908 4.350 0.000 0.000 0.277 205 E C -1.746 174.744 176.600 -0.182 0.000 0.898 205 E CA -0.620 55.708 56.400 -0.119 0.000 0.764 205 E CB 2.697 32.353 29.700 -0.073 0.000 1.216 205 E HN 0.376 nan 8.360 nan 0.000 0.419 206 V N 1.342 121.112 119.914 -0.240 0.000 2.735 206 V HA 0.736 4.856 4.120 0.000 0.000 0.310 206 V C -2.709 173.322 176.094 -0.106 0.000 1.061 206 V CA -2.258 59.874 62.300 -0.280 0.000 0.913 206 V CB 1.289 32.661 31.823 -0.750 0.000 1.005 206 V HN 0.543 nan 8.190 nan 0.000 0.428 207 P HA 0.199 nan 4.420 nan 0.000 0.293 207 P C -1.325 176.172 177.300 0.329 0.000 1.298 207 P CA -0.124 63.094 63.100 0.197 0.000 0.757 207 P CB 0.257 32.127 31.700 0.284 0.000 1.262 208 Y N 0.871 121.253 120.300 0.135 0.000 2.383 208 Y HA 0.449 4.999 4.550 0.000 0.000 0.344 208 Y C -0.516 175.497 175.900 0.188 0.000 0.986 208 Y CA -0.461 57.706 58.100 0.112 0.000 1.175 208 Y CB 0.125 38.458 38.460 -0.211 0.000 1.152 208 Y HN 0.169 nan 8.280 nan 0.000 0.511 209 V N 3.775 123.440 119.914 -0.415 0.000 2.914 209 V HA 0.771 4.891 4.120 0.000 0.000 0.314 209 V C -1.080 174.535 176.094 -0.797 0.000 1.084 209 V CA -0.648 61.320 62.300 -0.554 0.000 0.963 209 V CB 1.964 33.632 31.823 -0.258 0.000 1.025 209 V HN 0.891 nan 8.190 nan 0.000 0.432 210 N N 0.415 118.800 118.700 -0.524 0.000 4.310 210 N HA 0.251 4.991 4.740 0.000 0.000 0.212 210 N C 0.147 175.606 175.510 -0.085 0.000 1.277 210 N CA -0.080 52.798 53.050 -0.287 0.000 0.854 210 N CB 1.015 39.324 38.487 -0.296 0.000 1.480 210 N HN 1.000 nan 8.380 nan 0.000 0.489 211 I N -1.223 119.350 120.570 0.004 0.000 3.083 211 I HA 0.370 4.540 4.170 0.000 0.000 0.273 211 I C 0.663 176.806 176.117 0.044 0.000 1.297 211 I CA 0.795 62.105 61.300 0.017 0.000 1.452 211 I CB -0.358 37.651 38.000 0.015 0.000 1.078 211 I HN 0.449 nan 8.210 nan 0.000 0.484 212 A N 0.882 123.751 122.820 0.081 0.000 2.539 212 A HA 0.648 4.968 4.320 0.000 0.000 0.296 212 A C -1.970 175.734 177.584 0.200 0.000 1.073 212 A CA -1.261 50.844 52.037 0.114 0.000 0.700 212 A CB 0.783 19.844 19.000 0.102 0.000 1.296 212 A HN -0.072 nan 8.150 nan 0.000 0.405 213 P HA -0.131 nan 4.420 nan 0.000 0.218 213 P C 0.746 178.123 177.300 0.129 0.000 1.152 213 P CA 2.307 65.505 63.100 0.165 0.000 0.857 213 P CB 0.201 31.954 31.700 0.087 0.000 0.787 214 T N -2.955 111.653 114.554 0.091 0.000 2.812 214 T HA 0.512 4.862 4.350 0.000 0.000 0.294 214 T C -1.354 173.394 174.700 0.081 0.000 1.159 214 T CA -0.629 61.451 62.100 -0.033 0.000 1.008 214 T CB 1.549 70.335 68.868 -0.137 0.000 1.289 214 T HN -0.219 nan 8.240 nan 0.000 0.514 215 S N 0.598 116.328 115.700 0.051 0.000 2.482 215 S HA 0.495 4.965 4.470 0.000 0.000 0.303 215 S C 0.058 174.682 174.600 0.041 0.000 1.091 215 S CA -0.440 57.832 58.200 0.121 0.000 1.057 215 S CB 1.281 64.625 63.200 0.240 0.000 1.031 215 S HN 0.681 nan 8.310 nan 0.000 0.485 216 S N 6.661 122.364 115.700 0.005 0.000 4.085 216 S HA 0.080 4.550 4.470 0.000 0.000 0.189 216 S C 1.691 176.299 174.600 0.014 0.000 1.392 216 S CA -0.538 57.615 58.200 -0.079 0.000 0.972 216 S CB -0.694 62.489 63.200 -0.028 0.000 1.482 216 S HN 0.825 nan 8.310 nan 0.000 0.446 217 W N 1.724 123.037 121.300 0.022 0.000 2.274 217 W HA -0.265 4.395 4.660 0.000 0.000 0.314 217 W C 1.375 177.930 176.519 0.060 0.000 1.254 217 W CA 1.629 58.980 57.345 0.011 0.000 1.265 217 W CB -1.721 27.682 29.460 -0.095 0.000 1.141 217 W HN 0.481 nan 8.180 nan 0.000 0.505 218 T N 2.018 115.772 114.554 -1.333 0.000 2.755 218 T HA -0.305 4.045 4.350 0.000 0.000 0.266 218 T C 1.701 176.288 174.700 -0.188 0.000 1.041 218 T CA 2.905 64.302 62.100 -1.172 0.000 1.147 218 T CB -0.334 68.029 68.868 -0.841 0.000 0.847 218 T HN 0.667 nan 8.240 nan 0.000 0.478 219 Q N -0.971 118.814 119.800 -0.024 0.000 2.110 219 Q HA 0.217 4.557 4.340 0.000 0.000 0.232 219 Q C -0.194 176.030 176.000 0.374 0.000 0.810 219 Q CA -0.411 55.536 55.803 0.240 0.000 1.083 219 Q CB 0.205 29.035 28.738 0.152 0.000 1.193 219 Q HN 0.652 nan 8.270 nan 0.000 0.471 220 H N -0.365 118.749 119.070 0.073 0.000 3.149 220 H HA 0.502 5.058 4.556 0.000 0.000 0.334 220 H C -1.568 173.747 175.328 -0.021 0.000 1.000 220 H CA -0.421 55.676 56.048 0.082 0.000 1.415 220 H CB 1.899 31.738 29.762 0.129 0.000 1.819 220 H HN 0.267 nan 8.280 nan 0.000 0.486 221 A N 4.766 127.517 122.820 -0.115 0.000 3.015 221 A HA 0.024 4.344 4.320 0.000 0.000 0.293 221 A C 1.282 178.783 177.584 -0.137 0.000 1.572 221 A CA -0.474 51.485 52.037 -0.129 0.000 1.274 221 A CB -0.596 18.340 19.000 -0.107 0.000 1.156 221 A HN 0.887 nan 8.150 nan 0.000 0.562 222 N N 0.634 119.016 118.700 -0.531 0.000 2.272 222 N HA -0.153 4.588 4.740 0.000 0.000 0.185 222 N C -0.021 175.335 175.510 -0.256 0.000 1.014 222 N CA 0.998 53.729 53.050 -0.531 0.000 0.870 222 N CB -0.135 38.003 38.487 -0.581 0.000 0.975 222 N HN 0.712 nan 8.380 nan 0.000 0.433 223 W N -0.077 121.199 121.300 -0.040 0.000 2.736 223 W HA 0.461 5.121 4.660 0.000 0.000 0.335 223 W C -0.697 175.735 176.519 -0.145 0.000 1.059 223 W CA -0.723 56.597 57.345 -0.042 0.000 1.226 223 W CB 1.988 31.455 29.460 0.013 0.000 1.416 223 W HN -0.329 nan 8.180 nan 0.000 0.505 224 T N 3.803 118.483 114.554 0.209 0.000 2.879 224 T HA 0.310 4.660 4.350 0.000 0.000 0.290 224 T C -1.365 173.125 174.700 -0.351 0.000 0.993 224 T CA -0.683 61.349 62.100 -0.114 0.000 0.975 224 T CB 1.164 69.939 68.868 -0.155 0.000 0.981 224 T HN 0.245 nan 8.240 nan 0.000 0.439 225 L N 5.188 126.159 121.223 -0.420 0.000 2.283 225 L HA 0.604 4.944 4.340 0.000 0.000 0.287 225 L C -0.908 175.567 176.870 -0.658 0.000 1.073 225 L CA -0.132 54.392 54.840 -0.526 0.000 0.822 225 L CB 0.225 42.013 42.059 -0.451 0.000 1.186 225 L HN 0.446 nan 8.230 nan 0.000 0.436 226 V N 6.066 125.391 119.914 -0.983 0.000 2.417 226 V HA 0.440 4.560 4.120 0.000 0.000 0.291 226 V C -0.209 175.354 176.094 -0.885 0.000 1.024 226 V CA -0.704 60.912 62.300 -1.140 0.000 0.861 226 V CB 1.685 32.291 31.823 -2.028 0.000 0.985 226 V HN 0.478 nan 8.190 nan 0.000 0.436 227 V N 4.561 124.153 119.914 -0.536 0.000 2.328 227 V HA 0.790 4.910 4.120 0.000 0.000 0.278 227 V C 0.357 176.391 176.094 -0.100 0.000 1.021 227 V CA -0.266 61.846 62.300 -0.314 0.000 0.838 227 V CB 1.321 32.989 31.823 -0.257 0.000 0.999 227 V HN 0.997 nan 8.190 nan 0.000 0.447 228 A N 4.802 127.556 122.820 -0.110 0.000 2.365 228 A HA 0.828 5.148 4.320 0.000 0.000 0.318 228 A C -0.633 176.762 177.584 -0.314 0.000 1.091 228 A CA -0.602 51.454 52.037 0.032 0.000 0.763 228 A CB 1.710 20.867 19.000 0.262 0.000 1.248 228 A HN 0.566 nan 8.150 nan 0.000 0.442 229 V N 3.295 123.064 119.914 -0.241 0.000 2.508 229 V HA 0.128 4.248 4.120 0.000 0.000 0.281 229 V C 0.527 176.392 176.094 -0.383 0.000 1.041 229 V CA 0.439 62.489 62.300 -0.417 0.000 1.016 229 V CB 0.009 31.615 31.823 -0.361 0.000 0.984 229 V HN 0.887 nan 8.190 nan 0.000 0.478 230 F N 1.884 121.727 119.950 -0.179 0.000 2.222 230 F HA 0.106 4.633 4.527 0.000 0.000 0.285 230 F C 1.517 177.195 175.800 -0.203 0.000 1.068 230 F CA 0.523 58.353 58.000 -0.282 0.000 1.265 230 F CB -0.258 38.657 39.000 -0.142 0.000 1.087 230 F HN 0.543 nan 8.300 nan 0.000 0.511 231 S N 1.461 117.285 115.700 0.207 0.000 2.498 231 S HA 0.537 5.007 4.470 0.000 0.000 0.317 231 S C -2.955 171.769 174.600 0.208 0.000 1.090 231 S CA -1.821 56.465 58.200 0.143 0.000 1.089 231 S CB 1.706 64.985 63.200 0.132 0.000 0.997 231 S HN -0.198 nan 8.310 nan 0.000 0.470 232 P HA 0.019 nan 4.420 nan 0.000 0.264 232 P C -0.050 177.309 177.300 0.097 0.000 1.183 232 P CA -0.421 62.776 63.100 0.160 0.000 0.763 232 P CB 0.176 31.911 31.700 0.058 0.000 0.807 233 L N 3.826 125.059 121.223 0.016 0.000 2.540 233 L HA 0.004 4.344 4.340 0.000 0.000 0.276 233 L C 0.078 176.848 176.870 -0.167 0.000 1.212 233 L CA 1.256 55.861 54.840 -0.391 0.000 0.893 233 L CB -0.541 40.930 42.059 -0.981 0.000 1.138 233 L HN 0.367 nan 8.230 nan 0.000 0.491 234 Q N 5.104 124.856 119.800 -0.080 0.000 2.315 234 Q HA 0.515 4.855 4.340 0.000 0.000 0.273 234 Q C -1.903 174.106 176.000 0.014 0.000 1.053 234 Q CA -0.664 55.082 55.803 -0.096 0.000 0.817 234 Q CB 2.694 31.387 28.738 -0.074 0.000 1.326 234 Q HN 0.673 nan 8.270 nan 0.000 0.423 235 Y N -1.557 118.648 120.300 -0.158 0.000 2.480 235 Y HA 0.745 5.295 4.550 0.000 0.000 0.329 235 Y C -1.038 174.761 175.900 -0.169 0.000 1.127 235 Y CA -1.352 56.591 58.100 -0.261 0.000 1.037 235 Y CB 0.564 38.706 38.460 -0.530 0.000 1.320 235 Y HN 0.654 nan 8.280 nan 0.000 0.446 236 A N 2.179 124.992 122.820 -0.013 0.000 2.483 236 A HA 0.384 4.704 4.320 0.000 0.000 0.238 236 A C 0.666 178.279 177.584 0.048 0.000 1.070 236 A CA 0.287 52.316 52.037 -0.014 0.000 0.770 236 A CB -0.057 18.948 19.000 0.009 0.000 1.008 236 A HN 1.158 nan 8.150 nan 0.000 0.497 237 S N 1.327 117.030 115.700 0.005 0.000 2.563 237 S HA 0.390 4.860 4.470 0.000 0.000 0.294 237 S C 1.442 176.058 174.600 0.026 0.000 1.279 237 S CA 1.179 59.400 58.200 0.035 0.000 1.069 237 S CB -0.268 62.932 63.200 -0.000 0.000 0.828 237 S HN 2.507 nan 8.310 nan 0.000 0.497 238 G N 3.568 112.392 108.800 0.041 0.000 2.349 238 G HA2 -0.219 3.741 3.960 0.000 0.000 0.213 238 G HA3 -0.219 3.741 3.960 0.000 0.000 0.213 238 G C 0.288 175.176 174.900 -0.021 0.000 1.044 238 G CA 0.054 45.152 45.100 -0.003 0.000 0.633 238 G HN 1.048 nan 8.290 nan 0.000 0.506 239 S N 1.663 117.357 115.700 -0.010 0.000 2.549 239 S HA 0.452 4.922 4.470 0.000 0.000 0.286 239 S C 1.019 175.566 174.600 -0.090 0.000 1.314 239 S CA 0.505 58.668 58.200 -0.063 0.000 1.062 239 S CB 1.136 64.236 63.200 -0.167 0.000 0.865 239 S HN 1.762 nan 8.310 nan 0.000 0.498 240 S N 2.792 118.470 115.700 -0.036 0.000 2.998 240 S HA -0.040 4.430 4.470 0.000 0.000 0.348 240 S C 1.284 175.712 174.600 -0.287 0.000 1.210 240 S CA -0.052 58.093 58.200 -0.092 0.000 1.118 240 S CB 0.180 63.342 63.200 -0.063 0.000 0.832 240 S HN 0.822 nan 8.310 nan 0.000 0.516 241 S N 1.185 116.705 115.700 -0.301 0.000 2.470 241 S HA -0.023 4.447 4.470 0.000 0.000 0.225 241 S C 0.399 174.851 174.600 -0.247 0.000 1.006 241 S CA 0.262 58.179 58.200 -0.471 0.000 0.934 241 S CB -0.300 62.878 63.200 -0.037 0.000 0.778 241 S HN 0.779 nan 8.310 nan 0.000 0.517 242 D N 1.891 122.200 120.400 -0.150 0.000 2.365 242 D HA 0.352 4.992 4.640 0.000 0.000 0.237 242 D C -1.205 175.045 176.300 -0.083 0.000 1.190 242 D CA -0.173 53.783 54.000 -0.072 0.000 0.867 242 D CB 1.091 41.870 40.800 -0.035 0.000 1.050 242 D HN 0.077 nan 8.370 nan 0.000 0.491 243 V N 5.502 125.388 119.914 -0.047 0.000 2.349 243 V HA 0.225 4.345 4.120 0.000 0.000 0.284 243 V C 0.019 176.182 176.094 0.116 0.000 1.014 243 V CA -0.882 61.411 62.300 -0.012 0.000 0.826 243 V CB 1.302 33.089 31.823 -0.060 0.000 1.009 243 V HN 0.435 nan 8.190 nan 0.000 0.431 244 Q N 4.287 124.137 119.800 0.083 0.000 2.221 244 Q HA 0.643 4.983 4.340 0.000 0.000 0.242 244 Q C -0.661 175.412 176.000 0.122 0.000 0.940 244 Q CA -0.527 55.342 55.803 0.110 0.000 0.896 244 Q CB 2.662 31.431 28.738 0.051 0.000 1.226 244 Q HN 0.640 nan 8.270 nan 0.000 0.463 245 I N 1.348 121.982 120.570 0.107 0.000 2.411 245 I HA 0.232 4.402 4.170 0.000 0.000 0.284 245 I C 0.221 176.325 176.117 -0.021 0.000 1.012 245 I CA -0.463 60.869 61.300 0.052 0.000 1.119 245 I CB 1.674 39.700 38.000 0.044 0.000 1.261 245 I HN 0.602 nan 8.210 nan 0.000 0.448 246 T N 2.553 117.090 114.554 -0.028 0.000 2.937 246 T HA 0.934 5.284 4.350 0.000 0.000 0.283 246 T C -0.382 174.273 174.700 -0.076 0.000 1.012 246 T CA -0.902 61.165 62.100 -0.054 0.000 0.997 246 T CB 2.339 71.180 68.868 -0.044 0.000 1.136 246 T HN 0.637 nan 8.240 nan 0.000 0.551 247 A N 0.496 123.267 122.820 -0.080 0.000 2.517 247 A HA 0.659 4.979 4.320 0.000 0.000 0.297 247 A C -0.519 177.023 177.584 -0.070 0.000 1.050 247 A CA -0.882 51.101 52.037 -0.091 0.000 0.694 247 A CB 1.554 20.484 19.000 -0.116 0.000 1.277 247 A HN 0.739 nan 8.150 nan 0.000 0.400 248 S N 1.607 117.256 115.700 -0.085 0.000 2.423 248 S HA 0.515 4.985 4.470 0.000 0.000 0.317 248 S C -0.390 174.287 174.600 0.127 0.000 1.065 248 S CA -0.100 58.074 58.200 -0.045 0.000 1.111 248 S CB -0.200 62.834 63.200 -0.277 0.000 0.968 248 S HN 0.479 nan 8.310 nan 0.000 0.474 249 I N 3.247 123.913 120.570 0.159 0.000 2.336 249 I HA 0.365 4.535 4.170 0.000 0.000 0.292 249 I C 0.169 176.430 176.117 0.239 0.000 0.991 249 I CA -0.205 61.190 61.300 0.159 0.000 1.227 249 I CB 1.309 39.300 38.000 -0.015 0.000 1.366 249 I HN 0.477 nan 8.210 nan 0.000 0.466 250 Q N 8.783 128.685 119.800 0.170 0.000 2.310 250 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 250 Q C -2.634 173.342 176.000 -0.039 0.000 1.025 250 Q CA -2.032 53.737 55.803 -0.057 0.000 0.772 250 Q CB 2.479 30.851 28.738 -0.609 0.000 1.253 250 Q HN 0.231 nan 8.270 nan 0.000 0.450 251 P HA 0.022 nan 4.420 nan 0.000 0.269 251 P C -0.666 176.364 177.300 -0.451 0.000 1.252 251 P CA 0.002 62.734 63.100 -0.613 0.000 0.780 251 P CB 0.648 31.810 31.700 -0.896 0.000 0.829 252 V N 5.558 125.197 119.914 -0.459 0.000 2.387 252 V HA 0.056 4.176 4.120 0.000 0.000 0.260 252 V C 0.778 176.802 176.094 -0.117 0.000 1.054 252 V CA -0.153 61.995 62.300 -0.252 0.000 0.967 252 V CB -0.896 30.817 31.823 -0.183 0.000 1.036 252 V HN 0.631 nan 8.190 nan 0.000 0.481 253 N N 3.401 122.033 118.700 -0.113 0.000 2.725 253 N HA -0.122 4.618 4.740 0.000 0.000 0.251 253 N C -2.417 173.064 175.510 -0.048 0.000 1.031 253 N CA 0.347 53.356 53.050 -0.069 0.000 0.720 253 N CB -1.067 37.333 38.487 -0.146 0.000 0.930 253 N HN 0.471 nan 8.380 nan 0.000 0.543 254 P HA 0.026 nan 4.420 nan 0.000 0.262 254 P C -0.082 176.889 177.300 -0.548 0.000 1.182 254 P CA 0.272 63.143 63.100 -0.382 0.000 0.761 254 P CB 0.679 32.214 31.700 -0.275 0.000 0.795 255 V N 5.318 124.827 119.914 -0.675 0.000 2.407 255 V HA 0.361 4.481 4.120 0.000 0.000 0.291 255 V C -0.235 175.383 176.094 -0.794 0.000 1.018 255 V CA -0.362 61.580 62.300 -0.596 0.000 0.842 255 V CB 0.523 32.163 31.823 -0.307 0.000 0.996 255 V HN 0.286 nan 8.190 nan 0.000 0.426 256 F N 3.322 123.072 119.950 -0.334 0.000 2.420 256 F HA 0.618 5.145 4.527 0.000 0.000 0.342 256 F C 0.441 176.068 175.800 -0.288 0.000 1.113 256 F CA -0.479 57.252 58.000 -0.448 0.000 1.059 256 F CB 1.202 39.604 39.000 -0.996 0.000 1.128 256 F HN 0.416 nan 8.300 nan 0.000 0.475 257 N N -0.348 118.399 118.700 0.079 0.000 2.405 257 N HA 0.633 5.373 4.740 0.000 0.000 0.285 257 N C -0.249 175.468 175.510 0.345 0.000 1.262 257 N CA -0.513 52.651 53.050 0.189 0.000 0.773 257 N CB 1.971 40.493 38.487 0.059 0.000 1.490 257 N HN 0.888 nan 8.380 nan 0.000 0.486 258 G N 0.590 109.557 108.800 0.277 0.000 2.353 258 G HA2 -0.229 3.731 3.960 0.000 0.000 0.294 258 G HA3 -0.229 3.731 3.960 0.000 0.000 0.294 258 G C -0.479 174.505 174.900 0.140 0.000 1.077 258 G CA -0.297 44.956 45.100 0.255 0.000 1.098 258 G HN 0.445 nan 8.290 nan 0.000 0.511 259 L N 0.731 121.961 121.223 0.011 0.000 2.525 259 L HA 0.659 4.999 4.340 0.000 0.000 0.278 259 L C 0.891 177.652 176.870 -0.181 0.000 1.218 259 L CA 0.785 55.416 54.840 -0.349 0.000 0.878 259 L CB 0.239 42.152 42.059 -0.243 0.000 1.127 259 L HN 0.820 nan 8.230 nan 0.000 0.492 260 R N 1.579 121.944 120.500 -0.225 0.000 2.826 260 R HA 0.437 4.777 4.340 0.000 0.000 0.269 260 R C -0.981 175.255 176.300 -0.107 0.000 1.031 260 R CA -0.861 55.165 56.100 -0.123 0.000 0.900 260 R CB 0.377 30.579 30.300 -0.162 0.000 1.318 260 R HN 0.750 nan 8.270 nan 0.000 0.447 261 H N -0.659 118.378 119.070 -0.057 0.000 2.929 261 H HA 0.097 4.653 4.556 0.000 0.000 0.358 261 H C -0.523 174.791 175.328 -0.024 0.000 1.111 261 H CA -0.468 55.555 56.048 -0.041 0.000 1.409 261 H CB 0.632 30.375 29.762 -0.032 0.000 1.373 261 H HN 0.680 nan 8.280 nan 0.000 0.610 262 E N 1.805 122.016 120.200 0.019 0.000 2.299 262 E HA -0.005 4.345 4.350 0.000 0.000 0.272 262 E C -0.548 176.051 176.600 -0.002 0.000 1.043 262 E CA -0.495 55.896 56.400 -0.014 0.000 0.895 262 E CB 0.460 30.172 29.700 0.020 0.000 1.011 262 E HN 0.663 nan 8.360 nan 0.000 0.432 263 T N 4.263 118.818 114.554 0.001 0.000 2.793 263 T HA 0.016 4.366 4.350 0.000 0.000 0.289 263 T C 0.180 174.928 174.700 0.079 0.000 0.956 263 T CA -0.255 61.866 62.100 0.034 0.000 1.177 263 T CB 0.273 69.190 68.868 0.083 0.000 0.897 263 T HN 0.305 nan 8.240 nan 0.000 0.533 264 V N 7.567 127.518 119.914 0.062 0.000 1.959 264 V HA -0.026 4.094 4.120 0.000 0.000 0.242 264 V C 1.727 177.869 176.094 0.079 0.000 1.613 264 V CA -0.097 62.243 62.300 0.067 0.000 1.566 264 V CB -1.197 30.659 31.823 0.054 0.000 1.547 264 V HN 0.805 nan 8.190 nan 0.000 0.503 265 I N 2.439 123.078 120.570 0.115 0.000 2.087 265 I HA -0.201 3.969 4.170 0.000 0.000 0.240 265 I C 2.018 178.190 176.117 0.092 0.000 1.054 265 I CA 1.519 62.901 61.300 0.137 0.000 1.311 265 I CB -1.184 36.915 38.000 0.165 0.000 1.024 265 I HN 0.631 nan 8.210 nan 0.000 0.402 266 A N 0.000 122.864 122.820 0.073 0.000 2.254 266 A HA 0.000 4.320 4.320 0.000 0.000 0.244 266 A CA 0.000 52.067 52.037 0.051 0.000 0.836 266 A CB 0.000 19.000 19.000 0.000 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486