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 1a2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVLITGFE PFGGDSKNPT EQIAKYFDRK QIGNAMVYGR VLPVSVKRAT DATA SEQUENCE IELKRYLEEI KPEIVINLGL APTYSNITVE RIAVNIIDAR IPDNDGYQPI DATA SEQUENCE DEKIEEDAPL AYMATLPVRA ITKTLRDNGI PATISYSAGT YLCNYVMFKT DATA SEQUENCE LHFSKIEGYP LKAGFIHVPY TPDQVVNKFF LLGKNTPSMC LEAEIKAIEL DATA SEQUENCE AVKVSLDYLE KDRDDIKIPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.327 121.735 120.400 0.013 0.000 2.107 2 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 2 K C -0.957 175.672 176.600 0.048 0.000 1.012 2 K CA -0.248 56.050 56.287 0.019 0.000 0.920 2 K CB 0.795 33.303 32.500 0.012 0.000 1.033 2 K HN 0.327 nan 8.250 nan 0.000 0.478 3 K N 0.631 121.066 120.400 0.058 0.000 2.292 3 K HA 0.469 4.789 4.320 -0.000 0.000 0.257 3 K C -1.303 175.346 176.600 0.081 0.000 0.940 3 K CA -0.788 55.581 56.287 0.138 0.000 0.811 3 K CB 1.906 34.452 32.500 0.077 0.000 1.120 3 K HN 0.142 nan 8.250 nan 0.000 0.428 4 V N 4.103 124.091 119.914 0.123 0.000 2.495 4 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 4 V C -0.939 175.199 176.094 0.073 0.000 1.031 4 V CA -0.995 61.329 62.300 0.041 0.000 0.871 4 V CB 1.600 33.413 31.823 -0.017 0.000 0.988 4 V HN 0.542 nan 8.190 nan 0.000 0.432 5 L N 6.860 128.073 121.223 -0.016 0.000 2.296 5 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 5 L C -0.613 176.201 176.870 -0.093 0.000 1.023 5 L CA 0.226 55.039 54.840 -0.044 0.000 0.812 5 L CB 1.040 43.033 42.059 -0.109 0.000 1.223 5 L HN 0.541 nan 8.230 nan 0.000 0.421 6 I N 4.416 124.928 120.570 -0.097 0.000 2.378 6 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 6 I C -0.037 175.983 176.117 -0.161 0.000 0.992 6 I CA -0.429 60.788 61.300 -0.138 0.000 1.154 6 I CB 1.966 39.899 38.000 -0.112 0.000 1.315 6 I HN 0.727 nan 8.210 nan 0.000 0.448 7 T N 1.902 116.326 114.554 -0.218 0.000 2.885 7 T HA 0.844 5.194 4.350 -0.000 0.000 0.285 7 T C -0.098 174.417 174.700 -0.308 0.000 1.019 7 T CA -0.744 61.197 62.100 -0.265 0.000 1.010 7 T CB 2.158 70.847 68.868 -0.299 0.000 1.022 7 T HN 0.720 nan 8.240 nan 0.000 0.466 8 G N 0.436 109.057 108.800 -0.298 0.000 3.105 8 G HA2 0.747 4.707 3.960 -0.000 0.000 0.277 8 G HA3 0.747 4.707 3.960 -0.000 0.000 0.277 8 G C -1.874 172.796 174.900 -0.384 0.000 1.375 8 G CA -1.018 43.935 45.100 -0.245 0.000 0.962 8 G HN 0.591 nan 8.290 nan 0.000 0.541 9 F N -0.132 119.841 119.950 0.037 0.000 2.588 9 F HA 0.440 4.967 4.527 -0.000 0.000 0.314 9 F C 0.534 176.391 175.800 0.095 0.000 1.069 9 F CA -0.725 57.310 58.000 0.059 0.000 0.931 9 F CB 2.179 41.202 39.000 0.038 0.000 1.260 9 F HN 0.420 nan 8.300 nan 0.000 0.465 10 E N 2.110 122.503 120.200 0.321 0.000 2.410 10 E HA 0.188 4.538 4.350 -0.000 0.000 0.255 10 E C -2.377 174.401 176.600 0.297 0.000 1.194 10 E CA -1.637 54.909 56.400 0.243 0.000 0.955 10 E CB -0.063 29.753 29.700 0.193 0.000 0.988 10 E HN 0.165 nan 8.360 nan 0.000 0.461 11 P HA -0.043 nan 4.420 nan 0.000 0.265 11 P C -0.997 176.475 177.300 0.287 0.000 1.193 11 P CA 0.525 63.764 63.100 0.231 0.000 0.765 11 P CB 0.163 31.934 31.700 0.118 0.000 0.823 12 F N -1.235 118.762 119.950 0.077 0.000 2.654 12 F HA 0.753 5.280 4.527 0.000 0.000 0.334 12 F C 0.787 176.624 175.800 0.061 0.000 1.078 12 F CA -1.841 56.197 58.000 0.063 0.000 0.986 12 F CB -0.178 38.850 39.000 0.047 0.000 1.362 12 F HN 0.458 nan 8.300 nan 0.000 0.498 13 G N 1.053 109.890 108.800 0.063 0.000 2.019 13 G HA2 0.302 4.262 3.960 -0.000 0.000 0.240 13 G HA3 0.302 4.262 3.960 -0.000 0.000 0.240 13 G C 0.982 175.798 174.900 -0.140 0.000 0.699 13 G CA 1.041 46.122 45.100 -0.033 0.000 1.045 13 G HN 2.343 nan 8.290 nan 0.000 0.365 14 G N 0.730 109.477 108.800 -0.089 0.000 2.490 14 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.214 14 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.214 14 G C 0.345 175.188 174.900 -0.094 0.000 1.151 14 G CA 0.319 45.372 45.100 -0.079 0.000 0.684 14 G HN 0.771 nan 8.290 nan 0.000 0.518 15 D N 1.363 121.665 120.400 -0.163 0.000 2.455 15 D HA 0.396 5.036 4.640 -0.000 0.000 0.241 15 D C 1.694 177.951 176.300 -0.071 0.000 1.138 15 D CA 0.849 54.771 54.000 -0.130 0.000 0.877 15 D CB 1.545 42.238 40.800 -0.179 0.000 1.187 15 D HN 0.487 nan 8.370 nan 0.000 0.451 16 S N 1.841 117.517 115.700 -0.039 0.000 2.528 16 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 16 S C 0.545 175.156 174.600 0.018 0.000 0.985 16 S CA 0.436 58.631 58.200 -0.008 0.000 0.914 16 S CB 0.399 63.593 63.200 -0.011 0.000 0.776 16 S HN 0.344 nan 8.310 nan 0.000 0.526 17 K N 0.604 121.020 120.400 0.026 0.000 2.480 17 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 17 K C -1.637 175.028 176.600 0.109 0.000 0.990 17 K CA -0.868 55.457 56.287 0.063 0.000 0.857 17 K CB 1.246 33.777 32.500 0.052 0.000 1.384 17 K HN 0.034 nan 8.250 nan 0.000 0.446 18 N N 1.974 120.759 118.700 0.141 0.000 2.480 18 N HA 0.216 4.956 4.740 -0.000 0.000 0.289 18 N C -2.237 173.368 175.510 0.158 0.000 1.073 18 N CA -2.045 51.128 53.050 0.204 0.000 0.885 18 N CB 1.724 40.382 38.487 0.285 0.000 1.421 18 N HN 0.196 nan 8.380 nan 0.000 0.503 19 P HA -0.139 nan 4.420 nan 0.000 0.218 19 P C 1.110 178.470 177.300 0.100 0.000 1.148 19 P CA 1.515 64.678 63.100 0.106 0.000 0.822 19 P CB -0.021 31.741 31.700 0.103 0.000 0.784 20 T N -2.841 111.788 114.554 0.125 0.000 2.962 20 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 20 T C 1.866 176.615 174.700 0.082 0.000 1.088 20 T CA 1.011 63.169 62.100 0.097 0.000 1.127 20 T CB -0.675 68.255 68.868 0.103 0.000 0.883 20 T HN 0.240 nan 8.240 nan 0.000 0.493 21 E N 1.267 121.529 120.200 0.103 0.000 2.028 21 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 21 E C 2.419 179.057 176.600 0.064 0.000 0.988 21 E CA 1.020 57.468 56.400 0.080 0.000 0.799 21 E CB -0.213 29.547 29.700 0.100 0.000 0.755 21 E HN 0.666 nan 8.360 nan 0.000 0.447 22 Q N 0.234 120.073 119.800 0.064 0.000 2.084 22 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 22 Q C 2.334 178.369 176.000 0.058 0.000 0.978 22 Q CA 1.651 57.483 55.803 0.047 0.000 0.844 22 Q CB -0.106 28.648 28.738 0.026 0.000 0.898 22 Q HN 0.423 nan 8.270 nan 0.000 0.426 23 I N 0.426 121.038 120.570 0.070 0.000 2.252 23 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 23 I C 2.375 178.620 176.117 0.214 0.000 1.102 23 I CA 0.927 62.300 61.300 0.122 0.000 1.385 23 I CB -0.357 37.733 38.000 0.150 0.000 1.064 23 I HN 0.175 nan 8.210 nan 0.000 0.414 24 A N 0.768 123.668 122.820 0.134 0.000 1.898 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 24 A C 2.304 179.933 177.584 0.076 0.000 1.181 24 A CA 1.442 53.542 52.037 0.104 0.000 0.620 24 A CB -0.383 18.617 19.000 0.000 0.000 0.819 24 A HN 0.292 nan 8.150 nan 0.000 0.442 25 K N -1.629 118.801 120.400 0.050 0.000 2.057 25 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 25 K C 1.950 178.548 176.600 -0.003 0.000 1.049 25 K CA 1.690 57.988 56.287 0.018 0.000 0.931 25 K CB -0.400 32.113 32.500 0.022 0.000 0.714 25 K HN 0.617 nan 8.250 nan 0.000 0.440 26 Y N 0.377 120.605 120.300 -0.120 0.000 2.165 26 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 26 Y C 1.648 177.378 175.900 -0.284 0.000 1.155 26 Y CA 1.550 59.501 58.100 -0.249 0.000 1.164 26 Y CB -0.157 38.065 38.460 -0.397 0.000 0.978 26 Y HN -0.073 nan 8.280 nan 0.000 0.513 27 F N 0.328 120.219 119.950 -0.099 0.000 2.512 27 F HA 0.057 4.584 4.527 0.000 0.000 0.296 27 F C 0.862 176.542 175.800 -0.200 0.000 1.110 27 F CA 0.570 58.466 58.000 -0.173 0.000 1.446 27 F CB -0.690 38.298 39.000 -0.020 0.000 1.092 27 F HN -0.054 nan 8.300 nan 0.000 0.554 28 D N 0.675 121.063 120.400 -0.019 0.000 2.531 28 D HA -0.006 4.634 4.640 -0.000 0.000 0.239 28 D C 0.703 176.913 176.300 -0.149 0.000 1.144 28 D CA 0.578 54.530 54.000 -0.081 0.000 0.869 28 D CB 0.316 41.068 40.800 -0.079 0.000 1.160 28 D HN 0.188 nan 8.370 nan 0.000 0.484 29 R N 0.384 120.762 120.500 -0.203 0.000 3.989 29 R HA -0.193 4.147 4.340 -0.000 0.000 0.377 29 R C -0.168 176.025 176.300 -0.177 0.000 1.158 29 R CA 0.887 56.851 56.100 -0.226 0.000 1.035 29 R CB -1.312 28.878 30.300 -0.183 0.000 1.557 29 R HN 0.470 nan 8.270 nan 0.000 0.551 30 K N 1.227 121.542 120.400 -0.141 0.000 2.110 30 K HA 0.273 4.593 4.320 -0.000 0.000 0.263 30 K C -0.062 176.504 176.600 -0.058 0.000 0.975 30 K CA -0.675 55.552 56.287 -0.099 0.000 0.895 30 K CB 1.205 33.648 32.500 -0.094 0.000 1.060 30 K HN -0.143 nan 8.250 nan 0.000 0.448 31 Q N 1.795 121.569 119.800 -0.045 0.000 2.271 31 Q HA 0.452 4.792 4.340 -0.000 0.000 0.258 31 Q C -0.683 175.317 176.000 0.001 0.000 0.936 31 Q CA -0.076 55.707 55.803 -0.032 0.000 0.909 31 Q CB 1.226 29.941 28.738 -0.038 0.000 1.253 31 Q HN 0.425 nan 8.270 nan 0.000 0.440 32 I N 2.099 122.667 120.570 -0.004 0.000 2.439 32 I HA 0.547 4.717 4.170 -0.000 0.000 0.285 32 I C 0.879 176.994 176.117 -0.004 0.000 1.021 32 I CA -0.491 60.811 61.300 0.005 0.000 1.091 32 I CB 1.365 39.355 38.000 -0.016 0.000 1.242 32 I HN 0.764 nan 8.210 nan 0.000 0.439 33 G N 5.704 114.508 108.800 0.005 0.000 2.611 33 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.301 33 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.301 33 G C 0.328 175.227 174.900 -0.001 0.000 1.233 33 G CA 0.651 45.753 45.100 0.004 0.000 0.993 33 G HN 0.748 nan 8.290 nan 0.000 0.553 34 N N 2.161 120.860 118.700 -0.001 0.000 2.375 34 N HA 0.507 5.247 4.740 -0.000 0.000 0.220 34 N C 0.258 175.766 175.510 -0.003 0.000 1.170 34 N CA 0.360 53.409 53.050 -0.002 0.000 0.833 34 N CB 0.324 38.810 38.487 -0.001 0.000 1.069 34 N HN 0.847 nan 8.380 nan 0.000 0.479 35 A N 0.871 123.687 122.820 -0.006 0.000 2.423 35 A HA 0.722 5.042 4.320 -0.000 0.000 0.304 35 A C -0.410 177.163 177.584 -0.017 0.000 1.104 35 A CA -0.859 51.176 52.037 -0.003 0.000 0.757 35 A CB 0.956 19.953 19.000 -0.004 0.000 1.313 35 A HN 0.244 nan 8.150 nan 0.000 0.423 36 M N 1.229 120.822 119.600 -0.012 0.000 2.268 36 M HA 0.725 5.205 4.480 -0.000 0.000 0.344 36 M C -1.375 174.881 176.300 -0.072 0.000 1.106 36 M CA -0.590 54.665 55.300 -0.076 0.000 1.010 36 M CB 1.254 33.781 32.600 -0.121 0.000 1.649 36 M HN 0.205 nan 8.290 nan 0.000 0.443 37 V N 3.621 123.457 119.914 -0.131 0.000 2.532 37 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 37 V C -1.091 174.890 176.094 -0.188 0.000 1.041 37 V CA -0.444 61.816 62.300 -0.067 0.000 0.926 37 V CB 1.223 33.019 31.823 -0.044 0.000 0.992 37 V HN 0.748 nan 8.190 nan 0.000 0.457 38 Y N 1.565 121.815 120.300 -0.083 0.000 2.328 38 Y HA 0.681 5.231 4.550 0.000 0.000 0.336 38 Y C 0.677 176.497 175.900 -0.134 0.000 0.960 38 Y CA -0.613 57.422 58.100 -0.109 0.000 1.134 38 Y CB 1.996 40.378 38.460 -0.129 0.000 1.166 38 Y HN 0.716 nan 8.280 nan 0.000 0.464 39 G N 4.608 113.399 108.800 -0.014 0.000 2.422 39 G HA2 0.692 4.652 3.960 -0.000 0.000 0.317 39 G HA3 0.692 4.652 3.960 -0.000 0.000 0.317 39 G C -0.657 174.163 174.900 -0.134 0.000 1.210 39 G CA -0.769 44.303 45.100 -0.046 0.000 0.930 39 G HN 0.374 nan 8.290 nan 0.000 0.468 40 R N 1.507 121.876 120.500 -0.218 0.000 2.744 40 R HA 0.508 4.848 4.340 -0.000 0.000 0.279 40 R C -1.256 174.926 176.300 -0.196 0.000 0.977 40 R CA -0.830 55.076 56.100 -0.323 0.000 0.906 40 R CB 2.420 32.219 30.300 -0.835 0.000 1.197 40 R HN 0.322 nan 8.270 nan 0.000 0.463 41 V N 4.320 124.173 119.914 -0.102 0.000 2.370 41 V HA 0.416 4.536 4.120 -0.000 0.000 0.283 41 V C 0.344 176.434 176.094 -0.006 0.000 1.023 41 V CA -0.702 61.565 62.300 -0.056 0.000 0.857 41 V CB 1.557 33.384 31.823 0.006 0.000 0.985 41 V HN 0.480 nan 8.190 nan 0.000 0.443 42 L N 7.563 128.729 121.223 -0.095 0.000 2.379 42 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 42 L C -2.026 174.940 176.870 0.160 0.000 1.084 42 L CA -1.795 53.046 54.840 0.002 0.000 0.802 42 L CB 1.891 43.833 42.059 -0.196 0.000 1.175 42 L HN 0.416 nan 8.230 nan 0.000 0.448 43 P HA 0.034 nan 4.420 nan 0.000 0.274 43 P C -0.523 176.930 177.300 0.254 0.000 1.237 43 P CA -0.275 62.942 63.100 0.194 0.000 0.793 43 P CB 1.081 32.855 31.700 0.124 0.000 0.977 44 V N 1.325 121.352 119.914 0.187 0.000 2.096 44 V HA 0.232 4.352 4.120 -0.000 0.000 0.259 44 V C 0.778 176.900 176.094 0.047 0.000 1.420 44 V CA 0.441 62.785 62.300 0.073 0.000 1.336 44 V CB -0.889 30.966 31.823 0.053 0.000 1.394 44 V HN 0.723 nan 8.190 nan 0.000 0.494 45 S N 2.188 117.910 115.700 0.037 0.000 2.689 45 S HA 0.355 4.825 4.470 -0.000 0.000 0.274 45 S C 0.505 175.097 174.600 -0.013 0.000 1.176 45 S CA -0.478 57.742 58.200 0.034 0.000 1.014 45 S CB 1.944 65.176 63.200 0.054 0.000 1.071 45 S HN 0.060 nan 8.310 nan 0.000 0.478 46 V N 5.426 125.304 119.914 -0.059 0.000 2.287 46 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 46 V C 2.460 178.495 176.094 -0.098 0.000 1.053 46 V CA 1.949 64.128 62.300 -0.201 0.000 1.027 46 V CB -0.654 31.057 31.823 -0.187 0.000 0.646 46 V HN 0.740 nan 8.190 nan 0.000 0.447 47 K N -0.007 120.351 120.400 -0.069 0.000 2.057 47 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 47 K C 2.301 178.897 176.600 -0.006 0.000 1.050 47 K CA 1.314 57.566 56.287 -0.058 0.000 0.935 47 K CB -0.312 32.124 32.500 -0.107 0.000 0.715 47 K HN 0.345 nan 8.250 nan 0.000 0.439 48 R N -0.514 119.990 120.500 0.006 0.000 2.119 48 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 48 R C 2.173 178.494 176.300 0.036 0.000 1.088 48 R CA 0.915 57.026 56.100 0.017 0.000 0.984 48 R CB -0.201 30.114 30.300 0.025 0.000 0.884 48 R HN 0.151 nan 8.270 nan 0.000 0.447 49 A N 0.555 123.418 122.820 0.071 0.000 1.933 49 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 49 A C 2.071 179.727 177.584 0.121 0.000 1.175 49 A CA 1.805 53.912 52.037 0.117 0.000 0.628 49 A CB -0.679 18.442 19.000 0.202 0.000 0.814 49 A HN 0.227 nan 8.150 nan 0.000 0.444 50 T N 0.555 115.200 114.554 0.153 0.000 2.708 50 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 50 T C 1.804 176.539 174.700 0.058 0.000 1.037 50 T CA 1.486 63.692 62.100 0.177 0.000 1.146 50 T CB -0.285 68.712 68.868 0.215 0.000 0.865 50 T HN 0.298 nan 8.240 nan 0.000 0.435 51 I N 1.603 122.184 120.570 0.018 0.000 2.179 51 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 51 I C 2.448 178.489 176.117 -0.127 0.000 1.088 51 I CA 1.474 62.751 61.300 -0.038 0.000 1.357 51 I CB -1.262 36.715 38.000 -0.038 0.000 1.051 51 I HN 0.402 nan 8.210 nan 0.000 0.409 52 E N 0.425 120.528 120.200 -0.161 0.000 2.077 52 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 52 E C 2.184 178.481 176.600 -0.506 0.000 0.989 52 E CA 0.961 57.125 56.400 -0.394 0.000 0.800 52 E CB -0.257 29.298 29.700 -0.241 0.000 0.746 52 E HN 0.262 nan 8.360 nan 0.000 0.452 53 L N 1.869 122.996 121.223 -0.161 0.000 2.012 53 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 53 L C 2.244 179.014 176.870 -0.168 0.000 1.073 53 L CA 1.930 56.730 54.840 -0.066 0.000 0.748 53 L CB -0.294 41.766 42.059 0.003 0.000 0.891 53 L HN -0.085 nan 8.230 nan 0.000 0.431 54 K N -0.577 119.729 120.400 -0.156 0.000 2.057 54 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 54 K C 2.449 178.950 176.600 -0.165 0.000 1.049 54 K CA 1.547 57.738 56.287 -0.159 0.000 0.931 54 K CB -0.217 32.268 32.500 -0.025 0.000 0.714 54 K HN 0.341 nan 8.250 nan 0.000 0.440 55 R N -0.506 119.868 120.500 -0.210 0.000 2.083 55 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 55 R C 2.099 178.304 176.300 -0.159 0.000 1.137 55 R CA 1.862 57.840 56.100 -0.203 0.000 0.951 55 R CB -0.375 29.742 30.300 -0.306 0.000 0.851 55 R HN 0.230 nan 8.270 nan 0.000 0.434 56 Y N 0.926 121.165 120.300 -0.102 0.000 2.128 56 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 56 Y C 2.207 178.002 175.900 -0.176 0.000 1.154 56 Y CA 1.140 59.160 58.100 -0.133 0.000 1.149 56 Y CB -0.742 37.638 38.460 -0.132 0.000 0.976 56 Y HN 0.058 nan 8.280 nan 0.000 0.505 57 L N -0.280 120.873 121.223 -0.117 0.000 2.042 57 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 57 L C 2.273 179.147 176.870 0.006 0.000 1.076 57 L CA 1.694 56.368 54.840 -0.276 0.000 0.749 57 L CB -0.526 40.923 42.059 -1.018 0.000 0.893 57 L HN 0.258 nan 8.230 nan 0.000 0.432 58 E N -0.374 119.848 120.200 0.036 0.000 2.112 58 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 58 E C 2.088 178.750 176.600 0.104 0.000 0.979 58 E CA 0.830 57.360 56.400 0.216 0.000 0.814 58 E CB 0.104 29.910 29.700 0.177 0.000 0.762 58 E HN 0.525 nan 8.360 nan 0.000 0.460 59 E N 0.481 120.700 120.200 0.032 0.000 2.051 59 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 59 E C 2.101 178.660 176.600 -0.069 0.000 0.979 59 E CA 0.682 57.081 56.400 -0.003 0.000 0.803 59 E CB 0.093 29.802 29.700 0.015 0.000 0.761 59 E HN 0.220 nan 8.360 nan 0.000 0.451 60 I N 0.832 121.322 120.570 -0.135 0.000 2.406 60 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 60 I C 0.296 176.260 176.117 -0.256 0.000 1.122 60 I CA 0.487 61.594 61.300 -0.322 0.000 1.431 60 I CB -0.126 37.526 38.000 -0.579 0.000 1.087 60 I HN -0.045 nan 8.210 nan 0.000 0.424 61 K N 0.378 120.685 120.400 -0.154 0.000 3.257 61 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 61 K C -2.276 174.208 176.600 -0.194 0.000 0.984 61 K CA -0.224 55.887 56.287 -0.293 0.000 0.739 61 K CB -1.697 30.407 32.500 -0.661 0.000 1.351 61 K HN 0.311 nan 8.250 nan 0.000 0.463 62 P HA -0.024 nan 4.420 nan 0.000 0.269 62 P C 0.193 177.515 177.300 0.035 0.000 1.209 62 P CA 0.302 63.371 63.100 -0.051 0.000 0.776 62 P CB 0.791 32.454 31.700 -0.062 0.000 0.876 63 E N 1.004 121.212 120.200 0.012 0.000 2.230 63 E HA 0.130 4.480 4.350 -0.000 0.000 0.192 63 E C 0.389 177.007 176.600 0.030 0.000 0.987 63 E CA 0.897 57.317 56.400 0.032 0.000 0.841 63 E CB -0.050 29.659 29.700 0.014 0.000 0.783 63 E HN 0.467 nan 8.360 nan 0.000 0.481 64 I N 0.041 120.616 120.570 0.008 0.000 2.619 64 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 64 I C -1.243 174.853 176.117 -0.034 0.000 1.100 64 I CA -1.019 60.273 61.300 -0.012 0.000 1.043 64 I CB 2.577 40.563 38.000 -0.023 0.000 1.239 64 I HN -0.338 nan 8.210 nan 0.000 0.420 65 V N 6.613 126.497 119.914 -0.049 0.000 2.656 65 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 65 V C -0.385 175.650 176.094 -0.098 0.000 1.051 65 V CA -0.476 61.778 62.300 -0.078 0.000 0.893 65 V CB 2.361 34.136 31.823 -0.080 0.000 0.999 65 V HN 0.446 nan 8.190 nan 0.000 0.426 66 I N 4.503 124.991 120.570 -0.137 0.000 2.448 66 I HA 0.390 4.560 4.170 -0.000 0.000 0.281 66 I C -0.428 175.532 176.117 -0.261 0.000 1.027 66 I CA -0.504 60.688 61.300 -0.180 0.000 1.111 66 I CB 1.448 39.335 38.000 -0.187 0.000 1.236 66 I HN 0.559 nan 8.210 nan 0.000 0.452 67 N N 7.544 126.047 118.700 -0.327 0.000 2.514 67 N HA 0.517 5.257 4.740 -0.000 0.000 0.277 67 N C -0.686 174.201 175.510 -1.038 0.000 1.126 67 N CA -0.134 52.608 53.050 -0.513 0.000 0.978 67 N CB 2.004 40.312 38.487 -0.297 0.000 1.106 67 N HN 0.428 nan 8.380 nan 0.000 0.461 68 L N 0.419 121.154 121.223 -0.814 0.000 2.333 68 L HA 0.787 5.127 4.340 -0.000 0.000 0.269 68 L C 0.765 177.376 176.870 -0.431 0.000 1.010 68 L CA -0.937 53.456 54.840 -0.745 0.000 0.818 68 L CB 2.177 44.063 42.059 -0.287 0.000 1.306 68 L HN 0.500 nan 8.230 nan 0.000 0.430 69 G N 0.953 109.665 108.800 -0.146 0.000 2.704 69 G HA2 0.534 4.494 3.960 -0.000 0.000 0.293 69 G HA3 0.534 4.494 3.960 -0.000 0.000 0.293 69 G C -2.136 172.929 174.900 0.275 0.000 1.421 69 G CA -0.641 44.650 45.100 0.319 0.000 0.870 69 G HN 0.351 nan 8.290 nan 0.000 0.492 70 L N 1.276 122.648 121.223 0.249 0.000 2.305 70 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 70 L C 0.469 177.383 176.870 0.073 0.000 1.085 70 L CA -0.506 54.436 54.840 0.169 0.000 0.813 70 L CB 1.128 43.339 42.059 0.254 0.000 1.157 70 L HN 0.767 nan 8.230 nan 0.000 0.436 71 A N 6.821 129.537 122.820 -0.174 0.000 2.644 71 A HA 0.656 4.976 4.320 -0.000 0.000 0.343 71 A C -2.482 174.711 177.584 -0.651 0.000 1.324 71 A CA -1.541 50.100 52.037 -0.660 0.000 0.846 71 A CB -0.370 17.651 19.000 -1.632 0.000 1.128 71 A HN 0.661 nan 8.150 nan 0.000 0.484 72 P HA 0.037 nan 4.420 nan 0.000 0.261 72 P C 1.011 178.116 177.300 -0.326 0.000 1.173 72 P CA 2.211 64.832 63.100 -0.799 0.000 0.760 72 P CB 0.524 31.998 31.700 -0.378 0.000 0.783 73 T N -0.470 113.999 114.554 -0.142 0.000 7.058 73 T HA -0.252 4.098 4.350 -0.000 0.000 0.289 73 T C 0.330 175.103 174.700 0.120 0.000 2.142 73 T CA 0.326 62.464 62.100 0.063 0.000 3.531 73 T CB -2.456 66.463 68.868 0.084 0.000 1.423 73 T HN 0.146 nan 8.240 nan 0.000 1.040 74 Y N 2.901 123.137 120.300 -0.108 0.000 2.578 74 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 74 Y C 1.969 177.832 175.900 -0.062 0.000 1.231 74 Y CA -0.455 57.598 58.100 -0.078 0.000 1.461 74 Y CB 1.010 39.435 38.460 -0.058 0.000 1.323 74 Y HN 0.536 nan 8.280 nan 0.000 0.590 75 S N 0.445 116.177 115.700 0.053 0.000 2.578 75 S HA 0.221 4.691 4.470 -0.000 0.000 0.231 75 S C -0.113 174.502 174.600 0.025 0.000 0.994 75 S CA -0.490 57.715 58.200 0.008 0.000 0.956 75 S CB -0.393 62.778 63.200 -0.047 0.000 0.870 75 S HN 0.753 nan 8.310 nan 0.000 0.494 76 N N 0.332 119.063 118.700 0.052 0.000 2.708 76 N HA 0.354 5.094 4.740 -0.000 0.000 0.257 76 N C -1.290 174.290 175.510 0.117 0.000 1.373 76 N CA -0.862 52.219 53.050 0.052 0.000 0.843 76 N CB 0.749 39.241 38.487 0.009 0.000 1.503 76 N HN -0.095 nan 8.380 nan 0.000 0.504 77 I N 1.268 121.898 120.570 0.101 0.000 2.696 77 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 77 I C 0.849 177.056 176.117 0.151 0.000 1.129 77 I CA 0.340 61.721 61.300 0.136 0.000 1.410 77 I CB 0.604 38.655 38.000 0.085 0.000 1.399 77 I HN 0.702 nan 8.210 nan 0.000 0.579 78 T N 2.660 117.352 114.554 0.230 0.000 2.848 78 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 78 T C -0.570 174.244 174.700 0.190 0.000 0.995 78 T CA -0.735 61.486 62.100 0.202 0.000 0.970 78 T CB 1.619 70.647 68.868 0.267 0.000 0.976 78 T HN 0.173 nan 8.240 nan 0.000 0.441 79 V N 3.775 123.748 119.914 0.099 0.000 2.333 79 V HA 0.342 4.462 4.120 -0.000 0.000 0.274 79 V C 0.189 176.311 176.094 0.045 0.000 1.028 79 V CA -0.756 61.582 62.300 0.063 0.000 0.851 79 V CB 0.862 32.687 31.823 0.003 0.000 1.000 79 V HN 0.856 nan 8.190 nan 0.000 0.456 80 E N 3.959 124.224 120.200 0.109 0.000 2.354 80 E HA 0.269 4.619 4.350 -0.000 0.000 0.269 80 E C 0.565 177.142 176.600 -0.038 0.000 1.036 80 E CA -0.168 56.269 56.400 0.062 0.000 0.876 80 E CB 1.705 31.506 29.700 0.169 0.000 1.009 80 E HN 0.477 nan 8.360 nan 0.000 0.416 81 R N 1.633 122.030 120.500 -0.171 0.000 2.279 81 R HA 0.200 4.540 4.340 -0.000 0.000 0.195 81 R C 0.104 176.371 176.300 -0.056 0.000 0.905 81 R CA 0.253 56.238 56.100 -0.190 0.000 1.044 81 R CB 0.686 30.687 30.300 -0.498 0.000 1.056 81 R HN 0.363 nan 8.270 nan 0.000 0.535 82 I N 0.989 121.553 120.570 -0.010 0.000 2.498 82 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 82 I C -0.677 175.514 176.117 0.123 0.000 1.032 82 I CA -0.947 60.409 61.300 0.094 0.000 1.073 82 I CB 1.652 39.738 38.000 0.143 0.000 1.251 82 I HN -0.025 nan 8.210 nan 0.000 0.426 83 A N 6.606 129.540 122.820 0.191 0.000 2.318 83 A HA 0.793 5.113 4.320 -0.000 0.000 0.324 83 A C -0.369 177.439 177.584 0.373 0.000 1.170 83 A CA -0.520 51.684 52.037 0.278 0.000 0.810 83 A CB 1.354 20.570 19.000 0.361 0.000 1.198 83 A HN 0.544 nan 8.150 nan 0.000 0.484 84 V N 0.447 120.492 119.914 0.219 0.000 2.769 84 V HA 0.534 4.654 4.120 -0.000 0.000 0.312 84 V C 0.290 176.199 176.094 -0.310 0.000 1.058 84 V CA -1.019 61.312 62.300 0.051 0.000 0.952 84 V CB 1.819 33.644 31.823 0.002 0.000 1.019 84 V HN 0.769 nan 8.190 nan 0.000 0.445 85 N N 2.820 121.222 118.700 -0.496 0.000 3.259 85 N HA 0.279 5.019 4.740 -0.000 0.000 0.308 85 N C -0.870 174.364 175.510 -0.460 0.000 1.334 85 N CA -0.071 52.421 53.050 -0.931 0.000 1.202 85 N CB -0.716 37.414 38.487 -0.595 0.000 1.485 85 N HN 0.642 nan 8.380 nan 0.000 0.549 86 I N 1.471 121.850 120.570 -0.319 0.000 2.644 86 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 86 I C -0.534 175.544 176.117 -0.066 0.000 1.180 86 I CA -0.843 60.369 61.300 -0.147 0.000 1.040 86 I CB 1.904 39.847 38.000 -0.094 0.000 1.255 86 I HN 0.008 nan 8.210 nan 0.000 0.422 87 I N 5.246 125.810 120.570 -0.011 0.000 2.389 87 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 87 I C -1.483 174.630 176.117 -0.006 0.000 0.999 87 I CA 0.068 61.394 61.300 0.043 0.000 1.129 87 I CB 1.534 39.600 38.000 0.111 0.000 1.288 87 I HN 0.589 nan 8.210 nan 0.000 0.444 88 D N 6.402 126.802 120.400 -0.001 0.000 2.763 88 D HA 0.615 5.255 4.640 -0.000 0.000 0.235 88 D C -1.315 174.943 176.300 -0.070 0.000 1.334 88 D CA -0.184 53.788 54.000 -0.048 0.000 0.950 88 D CB 1.906 42.679 40.800 -0.044 0.000 1.433 88 D HN 0.638 nan 8.370 nan 0.000 0.580 89 A N 3.426 126.160 122.820 -0.144 0.000 2.304 89 A HA 0.552 4.872 4.320 -0.000 0.000 0.323 89 A C 0.906 178.333 177.584 -0.261 0.000 1.195 89 A CA -0.605 51.258 52.037 -0.290 0.000 0.826 89 A CB 1.620 20.426 19.000 -0.324 0.000 1.184 89 A HN 0.519 nan 8.150 nan 0.000 0.496 90 R N 1.729 122.041 120.500 -0.314 0.000 2.100 90 R HA 0.269 4.609 4.340 -0.000 0.000 0.220 90 R C -0.087 176.085 176.300 -0.213 0.000 1.091 90 R CA 1.375 57.348 56.100 -0.212 0.000 0.986 90 R CB -0.324 29.871 30.300 -0.175 0.000 0.888 90 R HN 0.713 nan 8.270 nan 0.000 0.444 91 I N 0.807 121.187 120.570 -0.316 0.000 2.730 91 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 91 I C -2.340 173.633 176.117 -0.240 0.000 1.089 91 I CA -3.032 58.129 61.300 -0.232 0.000 1.041 91 I CB 2.490 40.379 38.000 -0.185 0.000 1.235 91 I HN -0.039 nan 8.210 nan 0.000 0.423 92 P HA 0.080 nan 4.420 nan 0.000 0.269 92 P C -1.292 176.049 177.300 0.068 0.000 1.215 92 P CA -0.234 62.849 63.100 -0.028 0.000 0.780 92 P CB 0.316 32.018 31.700 0.003 0.000 0.898 93 D N 0.578 121.069 120.400 0.153 0.000 2.425 93 D HA 0.013 4.653 4.640 -0.000 0.000 0.274 93 D C 0.586 176.972 176.300 0.142 0.000 1.242 93 D CA -0.149 53.978 54.000 0.212 0.000 1.060 93 D CB -0.490 40.420 40.800 0.184 0.000 1.112 93 D HN 0.247 nan 8.370 nan 0.000 0.561 94 N N -1.076 117.698 118.700 0.124 0.000 2.381 94 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 94 N C 0.158 175.720 175.510 0.086 0.000 1.025 94 N CA 0.762 53.873 53.050 0.101 0.000 0.888 94 N CB 0.055 38.602 38.487 0.098 0.000 0.965 94 N HN 0.351 nan 8.380 nan 0.000 0.438 95 D N -0.523 119.932 120.400 0.093 0.000 2.325 95 D HA 0.120 4.760 4.640 -0.000 0.000 0.225 95 D C 1.083 177.440 176.300 0.095 0.000 1.096 95 D CA 0.197 54.244 54.000 0.079 0.000 0.844 95 D CB 0.072 40.910 40.800 0.063 0.000 0.925 95 D HN 0.288 nan 8.370 nan 0.000 0.513 96 G N 1.180 110.043 108.800 0.104 0.000 2.143 96 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 96 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 96 G C -0.060 174.931 174.900 0.151 0.000 0.991 96 G CA -0.045 45.113 45.100 0.097 0.000 0.689 96 G HN 0.394 nan 8.290 nan 0.000 0.522 97 Y N 0.844 121.156 120.300 0.020 0.000 2.327 97 Y HA 0.616 5.166 4.550 0.000 0.000 0.336 97 Y C 0.251 176.166 175.900 0.025 0.000 1.035 97 Y CA -1.139 56.969 58.100 0.013 0.000 1.165 97 Y CB 1.301 39.760 38.460 -0.002 0.000 1.181 97 Y HN 0.226 nan 8.280 nan 0.000 0.494 98 Q N 9.353 128.973 119.800 -0.301 0.000 3.429 98 Q HA 0.332 4.672 4.340 -0.000 0.000 0.237 98 Q C -2.859 172.904 176.000 -0.394 0.000 0.932 98 Q CA -2.095 53.504 55.803 -0.341 0.000 0.731 98 Q CB 1.049 29.696 28.738 -0.152 0.000 1.383 98 Q HN 0.482 nan 8.270 nan 0.000 0.446 99 P HA 0.148 nan 4.420 nan 0.000 0.271 99 P C -0.501 176.684 177.300 -0.193 0.000 1.216 99 P CA 0.146 63.020 63.100 -0.376 0.000 0.776 99 P CB 1.045 32.491 31.700 -0.424 0.000 0.881 100 I N 2.280 122.788 120.570 -0.103 0.000 2.390 100 I HA 0.105 4.275 4.170 -0.000 0.000 0.283 100 I C 0.299 176.387 176.117 -0.048 0.000 1.016 100 I CA -0.392 60.864 61.300 -0.074 0.000 1.151 100 I CB 0.703 38.668 38.000 -0.057 0.000 1.293 100 I HN 0.370 nan 8.210 nan 0.000 0.458 101 D N 4.654 125.025 120.400 -0.047 0.000 2.697 101 D HA -0.183 4.457 4.640 -0.000 0.000 0.235 101 D C -0.054 176.230 176.300 -0.027 0.000 1.167 101 D CA 1.066 55.044 54.000 -0.036 0.000 0.656 101 D CB -0.175 40.606 40.800 -0.032 0.000 1.025 101 D HN 0.607 nan 8.370 nan 0.000 0.419 102 E N 0.227 120.415 120.200 -0.020 0.000 2.227 102 E HA 0.327 4.677 4.350 -0.000 0.000 0.268 102 E C 0.446 177.034 176.600 -0.021 0.000 0.990 102 E CA -0.932 55.468 56.400 -0.001 0.000 0.856 102 E CB 1.532 31.257 29.700 0.041 0.000 1.159 102 E HN 0.093 nan 8.360 nan 0.000 0.401 103 K N 1.752 122.136 120.400 -0.027 0.000 2.218 103 K HA 0.179 4.499 4.320 -0.000 0.000 0.276 103 K C 0.672 177.233 176.600 -0.065 0.000 1.022 103 K CA -0.172 56.069 56.287 -0.077 0.000 0.946 103 K CB 0.619 33.078 32.500 -0.069 0.000 1.000 103 K HN 0.503 nan 8.250 nan 0.000 0.468 104 I N 1.351 121.821 120.570 -0.166 0.000 2.277 104 I HA -0.097 4.073 4.170 -0.000 0.000 0.243 104 I C 0.366 176.438 176.117 -0.074 0.000 1.094 104 I CA 0.793 62.024 61.300 -0.115 0.000 1.393 104 I CB 0.105 37.892 38.000 -0.356 0.000 1.078 104 I HN 0.609 nan 8.210 nan 0.000 0.417 105 E N 0.465 120.595 120.200 -0.117 0.000 2.265 105 E HA 0.129 4.479 4.350 -0.000 0.000 0.262 105 E C 0.286 176.853 176.600 -0.056 0.000 0.889 105 E CA -0.208 56.150 56.400 -0.071 0.000 0.789 105 E CB 0.938 30.575 29.700 -0.105 0.000 1.221 105 E HN -0.003 nan 8.360 nan 0.000 0.414 106 E N 2.805 122.989 120.200 -0.028 0.000 2.204 106 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 106 E C -0.206 176.397 176.600 0.004 0.000 0.990 106 E CA 0.933 57.327 56.400 -0.011 0.000 0.821 106 E CB 0.250 29.951 29.700 0.003 0.000 0.750 106 E HN 0.557 nan 8.360 nan 0.000 0.477 107 D N 0.211 120.621 120.400 0.016 0.000 2.895 107 D HA 0.348 4.988 4.640 -0.000 0.000 0.258 107 D C -0.395 175.977 176.300 0.120 0.000 1.311 107 D CA 0.044 54.083 54.000 0.066 0.000 0.843 107 D CB 0.527 41.387 40.800 0.100 0.000 1.055 107 D HN -0.036 nan 8.370 nan 0.000 0.486 108 A N 1.432 124.293 122.820 0.069 0.000 2.556 108 A HA 0.704 5.024 4.320 -0.000 0.000 0.294 108 A C -2.610 174.985 177.584 0.017 0.000 1.091 108 A CA -1.148 50.959 52.037 0.116 0.000 0.704 108 A CB 2.024 21.133 19.000 0.181 0.000 1.300 108 A HN -0.100 nan 8.150 nan 0.000 0.406 109 P HA 0.233 nan 4.420 nan 0.000 0.289 109 P C 0.780 178.026 177.300 -0.089 0.000 1.299 109 P CA -0.437 62.607 63.100 -0.093 0.000 0.766 109 P CB 0.605 32.232 31.700 -0.123 0.000 1.226 110 L N -0.783 120.399 121.223 -0.068 0.000 2.141 110 L HA 0.123 4.463 4.340 -0.000 0.000 0.209 110 L C 0.742 177.608 176.870 -0.006 0.000 1.094 110 L CA 1.730 56.539 54.840 -0.052 0.000 0.763 110 L CB -1.130 40.907 42.059 -0.036 0.000 0.908 110 L HN 0.545 nan 8.230 nan 0.000 0.437 111 A N -2.946 119.860 122.820 -0.023 0.000 2.587 111 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 111 A C -1.842 175.697 177.584 -0.075 0.000 1.087 111 A CA -0.477 51.598 52.037 0.064 0.000 0.692 111 A CB 0.795 19.844 19.000 0.082 0.000 1.291 111 A HN 0.036 nan 8.150 nan 0.000 0.407 112 Y N -0.072 120.305 120.300 0.130 0.000 2.462 112 Y HA 0.629 5.179 4.550 -0.000 0.000 0.346 112 Y C 0.213 176.126 175.900 0.022 0.000 0.976 112 Y CA -0.709 57.391 58.100 0.000 0.000 1.044 112 Y CB 2.338 40.695 38.460 -0.172 0.000 1.230 112 Y HN 0.794 nan 8.280 nan 0.000 0.455 113 M N 2.592 122.314 119.600 0.203 0.000 2.277 113 M HA 0.697 5.177 4.480 -0.000 0.000 0.350 113 M C -0.077 176.260 176.300 0.062 0.000 1.180 113 M CA -0.561 54.807 55.300 0.114 0.000 1.103 113 M CB 0.789 33.446 32.600 0.094 0.000 1.577 113 M HN 0.850 nan 8.290 nan 0.000 0.459 114 A N 2.390 125.232 122.820 0.036 0.000 2.498 114 A HA 0.257 4.577 4.320 -0.000 0.000 0.239 114 A C 0.788 178.367 177.584 -0.008 0.000 1.068 114 A CA 0.261 52.303 52.037 0.008 0.000 0.766 114 A CB -0.242 18.760 19.000 0.003 0.000 1.003 114 A HN 0.942 nan 8.150 nan 0.000 0.497 115 T N 0.506 115.046 114.554 -0.023 0.000 3.092 115 T HA 0.366 4.716 4.350 -0.000 0.000 0.258 115 T C 0.388 175.072 174.700 -0.027 0.000 1.031 115 T CA -0.224 61.862 62.100 -0.023 0.000 0.925 115 T CB -0.610 68.238 68.868 -0.033 0.000 1.036 115 T HN 0.392 nan 8.240 nan 0.000 0.544 116 L N 2.254 123.455 121.223 -0.038 0.000 2.472 116 L HA 0.356 4.696 4.340 -0.000 0.000 0.260 116 L C -1.886 174.935 176.870 -0.080 0.000 1.209 116 L CA -2.340 52.465 54.840 -0.058 0.000 0.817 116 L CB 0.130 42.149 42.059 -0.068 0.000 1.106 116 L HN -0.040 nan 8.230 nan 0.000 0.479 117 P HA 0.020 nan 4.420 nan 0.000 0.238 117 P C 0.859 178.037 177.300 -0.204 0.000 1.794 117 P CA -0.209 62.758 63.100 -0.221 0.000 1.088 117 P CB 0.375 31.770 31.700 -0.508 0.000 1.923 118 V N 2.120 121.962 119.914 -0.119 0.000 2.392 118 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 118 V C 2.219 178.258 176.094 -0.091 0.000 1.059 118 V CA 1.263 63.505 62.300 -0.097 0.000 1.051 118 V CB -1.228 30.547 31.823 -0.081 0.000 0.658 118 V HN 0.197 nan 8.190 nan 0.000 0.455 119 R N 0.709 121.160 120.500 -0.082 0.000 2.073 119 R HA 0.108 4.448 4.340 -0.000 0.000 0.229 119 R C 2.627 178.880 176.300 -0.078 0.000 1.120 119 R CA 1.382 57.450 56.100 -0.053 0.000 0.967 119 R CB -0.697 29.592 30.300 -0.019 0.000 0.862 119 R HN 0.624 nan 8.270 nan 0.000 0.436 120 A N 1.369 124.093 122.820 -0.161 0.000 1.908 120 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 120 A C 2.130 179.620 177.584 -0.158 0.000 1.181 120 A CA 1.274 53.189 52.037 -0.203 0.000 0.627 120 A CB -0.496 18.156 19.000 -0.581 0.000 0.818 120 A HN 0.179 nan 8.150 nan 0.000 0.445 121 I N -0.583 119.882 120.570 -0.174 0.000 2.179 121 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 121 I C 2.618 178.701 176.117 -0.056 0.000 1.088 121 I CA 1.811 63.045 61.300 -0.109 0.000 1.357 121 I CB -0.638 37.299 38.000 -0.106 0.000 1.051 121 I HN 0.259 nan 8.210 nan 0.000 0.409 122 T N 0.370 114.895 114.554 -0.048 0.000 2.746 122 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 122 T C 1.927 176.622 174.700 -0.008 0.000 1.039 122 T CA 1.459 63.547 62.100 -0.019 0.000 1.142 122 T CB -0.205 68.656 68.868 -0.012 0.000 0.866 122 T HN 0.288 nan 8.240 nan 0.000 0.444 123 K N 0.464 120.857 120.400 -0.011 0.000 2.057 123 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 123 K C 2.281 178.885 176.600 0.006 0.000 1.049 123 K CA 1.481 57.769 56.287 0.003 0.000 0.931 123 K CB -0.224 32.281 32.500 0.009 0.000 0.714 123 K HN 0.215 nan 8.250 nan 0.000 0.440 124 T N 1.520 116.074 114.554 -0.001 0.000 2.821 124 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 124 T C 1.646 176.352 174.700 0.010 0.000 1.046 124 T CA 0.925 63.030 62.100 0.008 0.000 1.139 124 T CB -0.073 68.797 68.868 0.003 0.000 0.871 124 T HN 0.052 nan 8.240 nan 0.000 0.454 125 L N 1.028 122.253 121.223 0.004 0.000 2.017 125 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 125 L C 2.580 179.458 176.870 0.014 0.000 1.073 125 L CA 1.655 56.501 54.840 0.010 0.000 0.745 125 L CB -0.624 41.441 42.059 0.010 0.000 0.894 125 L HN 0.135 nan 8.230 nan 0.000 0.432 126 R N -0.623 119.885 120.500 0.013 0.000 2.092 126 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 126 R C 1.716 178.025 176.300 0.016 0.000 1.119 126 R CA 1.235 57.343 56.100 0.014 0.000 0.970 126 R CB -0.397 29.911 30.300 0.014 0.000 0.864 126 R HN 0.360 nan 8.270 nan 0.000 0.440 127 D N 0.177 120.587 120.400 0.016 0.000 2.263 127 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 127 D C 0.948 177.259 176.300 0.018 0.000 0.971 127 D CA 0.966 54.977 54.000 0.018 0.000 0.867 127 D CB -0.140 40.673 40.800 0.021 0.000 0.929 127 D HN 0.194 nan 8.370 nan 0.000 0.492 128 N N -0.427 118.284 118.700 0.018 0.000 2.268 128 N HA 0.107 4.847 4.740 -0.000 0.000 0.204 128 N C 0.833 176.353 175.510 0.017 0.000 1.124 128 N CA 0.455 53.516 53.050 0.019 0.000 0.838 128 N CB 1.341 39.840 38.487 0.021 0.000 0.994 128 N HN 0.117 nan 8.380 nan 0.000 0.489 129 G N 1.513 110.323 108.800 0.016 0.000 2.147 129 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 129 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 129 G C -0.086 174.823 174.900 0.016 0.000 1.005 129 G CA -0.184 44.926 45.100 0.015 0.000 0.713 129 G HN 0.313 nan 8.290 nan 0.000 0.515 130 I N 1.177 121.758 120.570 0.018 0.000 2.355 130 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 130 I C -2.185 173.945 176.117 0.021 0.000 0.999 130 I CA -2.570 58.742 61.300 0.021 0.000 1.163 130 I CB 2.041 40.056 38.000 0.024 0.000 1.316 130 I HN -0.175 nan 8.210 nan 0.000 0.454 131 P HA 0.194 nan 4.420 nan 0.000 0.264 131 P C -0.841 176.474 177.300 0.025 0.000 1.193 131 P CA 0.060 63.171 63.100 0.019 0.000 0.763 131 P CB 0.773 32.483 31.700 0.017 0.000 0.810 132 A N 2.327 125.159 122.820 0.020 0.000 2.589 132 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 132 A C -0.662 176.931 177.584 0.016 0.000 1.062 132 A CA -0.397 51.654 52.037 0.025 0.000 0.686 132 A CB 1.413 20.427 19.000 0.023 0.000 1.282 132 A HN 0.507 nan 8.150 nan 0.000 0.404 133 T N -1.038 113.526 114.554 0.018 0.000 2.883 133 T HA 0.733 5.083 4.350 -0.000 0.000 0.301 133 T C -0.555 174.154 174.700 0.016 0.000 1.158 133 T CA -0.552 61.556 62.100 0.014 0.000 1.007 133 T CB 0.918 69.785 68.868 -0.002 0.000 1.186 133 T HN 0.576 nan 8.240 nan 0.000 0.499 134 I N 2.138 122.718 120.570 0.016 0.000 2.428 134 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 134 I C 0.589 176.687 176.117 -0.031 0.000 1.019 134 I CA -0.361 60.918 61.300 -0.036 0.000 1.351 134 I CB 1.568 39.540 38.000 -0.047 0.000 1.412 134 I HN 0.730 nan 8.210 nan 0.000 0.513 135 S N 4.416 120.060 115.700 -0.094 0.000 2.537 135 S HA 0.457 4.927 4.470 -0.000 0.000 0.301 135 S C -0.178 174.301 174.600 -0.202 0.000 1.092 135 S CA -0.379 57.810 58.200 -0.019 0.000 1.048 135 S CB 0.812 64.056 63.200 0.073 0.000 1.053 135 S HN 0.461 nan 8.310 nan 0.000 0.501 136 Y N 1.730 122.061 120.300 0.053 0.000 2.481 136 Y HA 0.436 4.986 4.550 -0.000 0.000 0.247 136 Y C 0.924 176.856 175.900 0.053 0.000 1.151 136 Y CA -0.237 57.894 58.100 0.051 0.000 1.238 136 Y CB 0.848 39.329 38.460 0.035 0.000 1.179 136 Y HN 0.534 nan 8.280 nan 0.000 0.524 137 S N 0.079 115.865 115.700 0.143 0.000 2.677 137 S HA 0.668 5.138 4.470 -0.000 0.000 0.283 137 S C 0.147 174.796 174.600 0.082 0.000 1.159 137 S CA -0.279 57.981 58.200 0.100 0.000 1.001 137 S CB 1.037 64.288 63.200 0.085 0.000 1.032 137 S HN 0.169 nan 8.310 nan 0.000 0.487 138 A N 3.311 126.166 122.820 0.058 0.000 2.337 138 A HA 0.666 4.986 4.320 -0.000 0.000 0.227 138 A C 1.300 178.885 177.584 0.001 0.000 1.259 138 A CA 0.473 52.543 52.037 0.054 0.000 0.870 138 A CB -1.229 17.724 19.000 -0.079 0.000 0.927 138 A HN 2.066 nan 8.150 nan 0.000 0.497 139 G N -0.899 107.903 108.800 0.003 0.000 2.615 139 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 139 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 139 G C 0.305 175.208 174.900 0.006 0.000 1.339 139 G CA 0.433 45.530 45.100 -0.005 0.000 0.884 139 G HN 1.380 nan 8.290 nan 0.000 0.559 140 T N -3.319 111.249 114.554 0.024 0.000 3.337 140 T HA 0.544 4.894 4.350 -0.000 0.000 0.299 140 T C 0.095 174.859 174.700 0.107 0.000 0.998 140 T CA 0.772 62.893 62.100 0.035 0.000 0.948 140 T CB 0.244 69.118 68.868 0.009 0.000 1.170 140 T HN 1.207 nan 8.240 nan 0.000 0.508 141 Y N 0.773 121.020 120.300 -0.088 0.000 3.135 141 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 141 Y C 1.275 177.113 175.900 -0.103 0.000 1.322 141 Y CA -1.927 56.099 58.100 -0.122 0.000 0.993 141 Y CB 0.096 38.456 38.460 -0.167 0.000 1.306 141 Y HN -0.018 nan 8.280 nan 0.000 0.798 142 L N -0.239 120.409 121.223 -0.959 0.000 2.083 142 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 142 L C 2.268 179.001 176.870 -0.228 0.000 1.083 142 L CA 1.473 55.910 54.840 -0.673 0.000 0.752 142 L CB -0.415 41.062 42.059 -0.970 0.000 0.899 142 L HN 0.686 nan 8.230 nan 0.000 0.433 143 C N -0.560 118.551 119.300 -0.314 0.000 2.436 143 C HA -0.199 4.261 4.460 -0.000 0.000 0.277 143 C C 2.670 177.435 174.990 -0.375 0.000 1.241 143 C CA 1.296 60.167 59.018 -0.245 0.000 1.721 143 C CB -1.269 26.259 27.740 -0.353 0.000 2.043 143 C HN 0.630 nan 8.230 nan 0.000 0.472 144 N N -0.454 118.100 118.700 -0.244 0.000 2.166 144 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 144 N C 1.781 177.329 175.510 0.064 0.000 1.019 144 N CA 1.568 54.546 53.050 -0.119 0.000 0.856 144 N CB -0.361 38.107 38.487 -0.032 0.000 0.993 144 N HN 0.696 nan 8.380 nan 0.000 0.426 145 Y N 1.518 121.803 120.300 -0.026 0.000 2.145 145 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 145 Y C 2.441 178.435 175.900 0.157 0.000 1.145 145 Y CA 1.552 59.682 58.100 0.051 0.000 1.148 145 Y CB -0.411 38.037 38.460 -0.021 0.000 0.981 145 Y HN -0.135 nan 8.280 nan 0.000 0.507 146 V N 0.704 120.822 119.914 0.341 0.000 2.427 146 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 146 V C 2.472 178.701 176.094 0.225 0.000 1.051 146 V CA 2.077 64.554 62.300 0.295 0.000 1.048 146 V CB -0.614 31.472 31.823 0.438 0.000 0.666 146 V HN 0.586 nan 8.190 nan 0.000 0.456 147 M N -0.907 118.853 119.600 0.265 0.000 2.080 147 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 147 M C 2.099 178.500 176.300 0.168 0.000 1.068 147 M CA 2.305 57.754 55.300 0.248 0.000 1.109 147 M CB -0.286 32.405 32.600 0.151 0.000 1.342 147 M HN 0.372 nan 8.290 nan 0.000 0.405 148 F N 0.958 120.927 119.950 0.031 0.000 2.146 148 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 148 F C 2.192 178.019 175.800 0.044 0.000 1.096 148 F CA 1.509 59.547 58.000 0.063 0.000 1.275 148 F CB -0.185 38.813 39.000 -0.003 0.000 1.008 148 F HN 0.006 nan 8.300 nan 0.000 0.480 149 K N -0.199 120.268 120.400 0.111 0.000 2.063 149 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 149 K C 2.012 178.634 176.600 0.036 0.000 1.048 149 K CA 1.939 58.253 56.287 0.044 0.000 0.928 149 K CB -1.059 31.400 32.500 -0.068 0.000 0.713 149 K HN 0.273 nan 8.250 nan 0.000 0.442 150 T N 2.263 116.816 114.554 -0.002 0.000 2.777 150 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 150 T C 2.060 176.714 174.700 -0.077 0.000 1.040 150 T CA 0.895 62.969 62.100 -0.043 0.000 1.141 150 T CB -0.138 68.708 68.868 -0.036 0.000 0.868 150 T HN 0.097 nan 8.240 nan 0.000 0.444 151 L N -0.034 121.096 121.223 -0.155 0.000 2.093 151 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 151 L C 2.538 179.045 176.870 -0.606 0.000 1.085 151 L CA 1.349 55.978 54.840 -0.351 0.000 0.755 151 L CB -0.480 41.358 42.059 -0.367 0.000 0.904 151 L HN 0.328 nan 8.230 nan 0.000 0.435 152 H N -0.403 118.300 119.070 -0.612 0.000 2.326 152 H HA -0.243 4.313 4.556 -0.000 0.000 0.301 152 H C 2.002 177.175 175.328 -0.259 0.000 1.081 152 H CA 1.820 57.573 56.048 -0.492 0.000 1.334 152 H CB -0.191 29.481 29.762 -0.149 0.000 1.385 152 H HN 0.224 nan 8.280 nan 0.000 0.504 153 F N 0.363 120.140 119.950 -0.288 0.000 2.091 153 F HA -0.259 4.268 4.527 0.000 0.000 0.299 153 F C 2.859 178.411 175.800 -0.414 0.000 1.103 153 F CA 1.890 59.703 58.000 -0.313 0.000 1.228 153 F CB -0.971 37.900 39.000 -0.215 0.000 0.984 153 F HN 0.240 nan 8.300 nan 0.000 0.477 154 S N 0.031 115.669 115.700 -0.104 0.000 2.370 154 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 154 S C 2.181 176.584 174.600 -0.327 0.000 1.033 154 S CA 1.497 59.578 58.200 -0.198 0.000 1.011 154 S CB -0.358 62.746 63.200 -0.160 0.000 0.852 154 S HN 0.303 nan 8.310 nan 0.000 0.457 155 K N 0.821 120.968 120.400 -0.421 0.000 2.097 155 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 155 K C 1.920 178.298 176.600 -0.371 0.000 1.049 155 K CA 0.892 56.945 56.287 -0.390 0.000 0.933 155 K CB -0.569 31.649 32.500 -0.470 0.000 0.717 155 K HN 0.418 nan 8.250 nan 0.000 0.442 156 I N 1.177 121.446 120.570 -0.501 0.000 2.494 156 I HA -0.085 4.085 4.170 -0.000 0.000 0.250 156 I C 1.762 177.615 176.117 -0.440 0.000 1.112 156 I CA 1.052 62.082 61.300 -0.451 0.000 1.438 156 I CB -0.778 36.898 38.000 -0.541 0.000 1.111 156 I HN 0.076 nan 8.210 nan 0.000 0.431 157 E N 0.284 120.104 120.200 -0.633 0.000 2.400 157 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 157 E C 1.764 178.137 176.600 -0.377 0.000 1.012 157 E CA 0.858 56.860 56.400 -0.662 0.000 0.875 157 E CB 0.245 29.142 29.700 -1.338 0.000 0.859 157 E HN 0.467 nan 8.360 nan 0.000 0.498 158 G N 1.201 109.826 108.800 -0.291 0.000 2.195 158 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 158 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 158 G C 0.048 174.963 174.900 0.025 0.000 0.984 158 G CA 0.665 45.706 45.100 -0.098 0.000 0.633 158 G HN 0.338 nan 8.290 nan 0.000 0.525 159 Y N -0.986 119.298 120.300 -0.027 0.000 2.553 159 Y HA 0.820 5.370 4.550 -0.000 0.000 0.347 159 Y C -2.731 173.255 175.900 0.144 0.000 1.019 159 Y CA -2.889 55.233 58.100 0.036 0.000 1.032 159 Y CB 1.028 39.514 38.460 0.044 0.000 1.284 159 Y HN 0.080 nan 8.280 nan 0.000 0.466 160 P HA 0.101 nan 4.420 nan 0.000 0.270 160 P C 0.366 177.708 177.300 0.070 0.000 1.223 160 P CA -0.232 62.962 63.100 0.156 0.000 0.785 160 P CB 1.736 33.474 31.700 0.063 0.000 0.923 161 L N -0.166 121.096 121.223 0.065 0.000 2.156 161 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 161 L C 1.217 178.089 176.870 0.003 0.000 1.095 161 L CA 1.518 56.374 54.840 0.028 0.000 0.770 161 L CB -0.617 41.460 42.059 0.030 0.000 0.914 161 L HN 0.381 nan 8.230 nan 0.000 0.439 162 K N -0.221 120.179 120.400 0.000 0.000 2.468 162 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 162 K C -1.158 175.425 176.600 -0.028 0.000 0.932 162 K CA -0.411 55.867 56.287 -0.015 0.000 0.794 162 K CB 2.794 35.289 32.500 -0.008 0.000 1.241 162 K HN -0.024 nan 8.250 nan 0.000 0.428 163 A N 1.194 123.991 122.820 -0.039 0.000 2.606 163 A HA 0.931 5.251 4.320 -0.000 0.000 0.293 163 A C -0.943 176.624 177.584 -0.030 0.000 1.082 163 A CA -0.351 51.660 52.037 -0.043 0.000 0.685 163 A CB 2.116 21.085 19.000 -0.052 0.000 1.284 163 A HN 0.803 nan 8.150 nan 0.000 0.408 164 G N -0.915 107.874 108.800 -0.019 0.000 2.428 164 G HA2 0.609 4.569 3.960 -0.000 0.000 0.304 164 G HA3 0.609 4.569 3.960 -0.000 0.000 0.304 164 G C -2.053 172.881 174.900 0.057 0.000 1.303 164 G CA -0.362 44.755 45.100 0.029 0.000 0.825 164 G HN 1.426 nan 8.290 nan 0.000 0.484 165 F N -0.259 119.660 119.950 -0.050 0.000 2.576 165 F HA 0.854 5.381 4.527 -0.000 0.000 0.313 165 F C -0.760 174.997 175.800 -0.072 0.000 1.078 165 F CA -1.164 56.793 58.000 -0.072 0.000 0.921 165 F CB 1.980 40.943 39.000 -0.062 0.000 1.232 165 F HN 0.370 nan 8.300 nan 0.000 0.459 166 I N 4.300 124.721 120.570 -0.249 0.000 2.499 166 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 166 I C -1.132 174.969 176.117 -0.026 0.000 1.048 166 I CA -0.619 60.667 61.300 -0.025 0.000 1.062 166 I CB 2.102 40.053 38.000 -0.082 0.000 1.238 166 I HN 0.606 nan 8.210 nan 0.000 0.426 167 H N 3.886 123.115 119.070 0.264 0.000 2.472 167 H HA 0.646 5.202 4.556 0.000 0.000 0.335 167 H C -0.495 174.914 175.328 0.134 0.000 1.136 167 H CA -0.340 55.846 56.048 0.230 0.000 1.264 167 H CB 1.919 31.803 29.762 0.204 0.000 1.486 167 H HN 0.364 nan 8.280 nan 0.000 0.517 168 V N 1.001 121.045 119.914 0.216 0.000 2.864 168 V HA 0.620 4.740 4.120 -0.000 0.000 0.314 168 V C -2.864 173.288 176.094 0.097 0.000 1.073 168 V CA -2.823 59.564 62.300 0.146 0.000 0.956 168 V CB 2.099 33.983 31.823 0.101 0.000 1.023 168 V HN 0.575 nan 8.190 nan 0.000 0.435 169 P HA 0.281 nan 4.420 nan 0.000 0.273 169 P C -0.917 176.422 177.300 0.065 0.000 1.250 169 P CA -0.087 63.050 63.100 0.061 0.000 0.793 169 P CB 0.128 31.890 31.700 0.104 0.000 1.011 170 Y N -0.239 120.081 120.300 0.032 0.000 2.757 170 Y HA 0.040 4.590 4.550 0.000 0.000 0.344 170 Y C 1.579 177.482 175.900 0.005 0.000 1.263 170 Y CA 0.523 58.631 58.100 0.013 0.000 1.493 170 Y CB -0.678 37.770 38.460 -0.020 0.000 1.342 170 Y HN 0.280 nan 8.280 nan 0.000 0.627 171 T N 0.381 115.051 114.554 0.194 0.000 2.899 171 T HA 0.252 4.602 4.350 -0.000 0.000 0.284 171 T C -2.005 172.714 174.700 0.032 0.000 1.004 171 T CA -1.953 60.197 62.100 0.083 0.000 1.043 171 T CB 1.570 70.470 68.868 0.053 0.000 1.013 171 T HN 0.299 nan 8.240 nan 0.000 0.518 172 P HA -0.123 nan 4.420 nan 0.000 0.216 172 P C 1.399 178.658 177.300 -0.068 0.000 1.150 172 P CA 1.081 64.160 63.100 -0.034 0.000 0.837 172 P CB -0.032 31.654 31.700 -0.024 0.000 0.786 173 D N -0.365 120.004 120.400 -0.052 0.000 2.263 173 D HA -0.199 4.441 4.640 -0.000 0.000 0.208 173 D C 1.491 177.727 176.300 -0.106 0.000 0.971 173 D CA 0.997 54.958 54.000 -0.065 0.000 0.867 173 D CB -0.731 40.045 40.800 -0.040 0.000 0.929 173 D HN 0.308 nan 8.370 nan 0.000 0.492 174 Q N 0.269 119.987 119.800 -0.136 0.000 2.378 174 Q HA 0.001 4.341 4.340 -0.000 0.000 0.205 174 Q C 1.944 177.696 176.000 -0.414 0.000 0.954 174 Q CA 0.849 56.501 55.803 -0.252 0.000 0.901 174 Q CB 0.536 29.117 28.738 -0.262 0.000 0.981 174 Q HN 0.415 nan 8.270 nan 0.000 0.483 175 V N -2.907 116.797 119.914 -0.349 0.000 3.319 175 V HA 0.098 4.218 4.120 -0.000 0.000 0.317 175 V C 1.690 177.586 176.094 -0.330 0.000 1.411 175 V CA 0.142 62.208 62.300 -0.391 0.000 1.112 175 V CB -0.230 31.393 31.823 -0.334 0.000 1.031 175 V HN 0.151 nan 8.190 nan 0.000 0.448 176 V N -1.133 118.637 119.914 -0.239 0.000 2.490 176 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 176 V C 1.676 177.629 176.094 -0.236 0.000 1.061 176 V CA 2.280 64.462 62.300 -0.197 0.000 1.064 176 V CB -1.087 30.675 31.823 -0.102 0.000 0.670 176 V HN 0.648 nan 8.190 nan 0.000 0.461 177 N N 0.216 118.792 118.700 -0.207 0.000 2.214 177 N HA 0.237 4.977 4.740 -0.000 0.000 0.214 177 N C -0.146 175.269 175.510 -0.158 0.000 1.132 177 N CA 0.095 53.096 53.050 -0.081 0.000 0.856 177 N CB 0.509 39.002 38.487 0.010 0.000 1.020 177 N HN 0.625 nan 8.380 nan 0.000 0.509 178 K N 0.539 120.684 120.400 -0.426 0.000 2.274 178 K HA 0.388 4.707 4.320 -0.000 0.000 0.262 178 K C -1.069 175.257 176.600 -0.458 0.000 0.961 178 K CA -0.402 55.720 56.287 -0.275 0.000 0.833 178 K CB 1.305 33.660 32.500 -0.241 0.000 1.102 178 K HN -0.150 nan 8.250 nan 0.000 0.436 179 F N 3.135 123.132 119.950 0.079 0.000 2.477 179 F HA 0.207 4.734 4.527 -0.000 0.000 0.335 179 F C 0.856 176.775 175.800 0.198 0.000 1.130 179 F CA -1.091 56.987 58.000 0.131 0.000 0.948 179 F CB 0.747 39.782 39.000 0.059 0.000 1.154 179 F HN 0.549 nan 8.300 nan 0.000 0.439 180 F N 1.469 121.502 119.950 0.138 0.000 2.473 180 F HA 0.447 4.974 4.527 0.000 0.000 0.294 180 F C -0.546 175.318 175.800 0.108 0.000 1.103 180 F CA 0.139 58.204 58.000 0.109 0.000 1.442 180 F CB -0.492 38.559 39.000 0.085 0.000 1.097 180 F HN 0.136 nan 8.300 nan 0.000 0.547 181 L N 0.299 121.311 121.223 -0.352 0.000 2.359 181 L HA 0.391 4.731 4.340 -0.000 0.000 0.256 181 L C -1.025 175.776 176.870 -0.114 0.000 1.026 181 L CA -1.610 53.014 54.840 -0.360 0.000 0.828 181 L CB 1.917 43.603 42.059 -0.622 0.000 1.406 181 L HN -0.147 nan 8.230 nan 0.000 0.413 182 L N 2.060 123.222 121.223 -0.103 0.000 2.584 182 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 182 L C 1.062 177.897 176.870 -0.057 0.000 1.195 182 L CA 1.655 56.448 54.840 -0.079 0.000 0.920 182 L CB 0.023 42.034 42.059 -0.081 0.000 1.173 182 L HN 0.800 nan 8.230 nan 0.000 0.489 183 G N 3.179 111.938 108.800 -0.068 0.000 2.162 183 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 183 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 183 G C 0.371 175.393 174.900 0.203 0.000 0.976 183 G CA 0.500 45.603 45.100 0.004 0.000 0.655 183 G HN 0.579 nan 8.290 nan 0.000 0.533 184 K N 0.607 121.188 120.400 0.300 0.000 2.463 184 K HA 0.306 4.626 4.320 -0.000 0.000 0.255 184 K C -0.438 176.419 176.600 0.427 0.000 0.942 184 K CA -0.939 55.527 56.287 0.299 0.000 0.814 184 K CB 1.082 33.656 32.500 0.124 0.000 1.122 184 K HN 0.097 nan 8.250 nan 0.000 0.425 185 N N 1.413 120.246 118.700 0.222 0.000 2.508 185 N HA 0.062 4.802 4.740 -0.000 0.000 0.264 185 N C -0.274 175.312 175.510 0.127 0.000 1.216 185 N CA 0.378 53.376 53.050 -0.087 0.000 0.943 185 N CB 0.824 39.169 38.487 -0.236 0.000 1.113 185 N HN 0.425 nan 8.380 nan 0.000 0.447 186 T N 3.219 117.776 114.554 0.005 0.000 2.946 186 T HA 0.076 4.426 4.350 -0.000 0.000 0.311 186 T C -2.037 172.539 174.700 -0.206 0.000 1.063 186 T CA -0.402 61.621 62.100 -0.128 0.000 1.139 186 T CB 0.284 69.132 68.868 -0.034 0.000 0.994 186 T HN 0.326 nan 8.240 nan 0.000 0.547 187 P HA 0.217 nan 4.420 nan 0.000 0.270 187 P C -0.572 176.713 177.300 -0.026 0.000 1.223 187 P CA -0.231 62.756 63.100 -0.189 0.000 0.785 187 P CB 0.586 32.148 31.700 -0.230 0.000 0.923 188 S N 1.116 116.816 115.700 0.001 0.000 2.688 188 S HA 0.829 5.299 4.470 -0.000 0.000 0.275 188 S C -1.216 173.409 174.600 0.043 0.000 1.175 188 S CA -0.821 57.412 58.200 0.054 0.000 0.818 188 S CB 1.486 64.704 63.200 0.030 0.000 1.157 188 S HN 0.453 nan 8.310 nan 0.000 0.482 189 M N 1.774 121.407 119.600 0.055 0.000 2.322 189 M HA 0.448 4.928 4.480 -0.000 0.000 0.285 189 M C -0.659 175.660 176.300 0.033 0.000 1.119 189 M CA -0.715 54.609 55.300 0.040 0.000 0.953 189 M CB 1.531 34.161 32.600 0.050 0.000 1.701 189 M HN 1.264 nan 8.290 nan 0.000 0.479 190 C N 3.926 123.236 119.300 0.015 0.000 2.665 190 C HA 0.112 4.572 4.460 -0.000 0.000 0.416 190 C C 1.734 176.723 174.990 -0.003 0.000 1.305 190 C CA -0.602 58.418 59.018 0.002 0.000 1.903 190 C CB -0.163 27.572 27.740 -0.007 0.000 2.704 190 C HN 1.112 nan 8.230 nan 0.000 0.629 191 L N 1.461 122.675 121.223 -0.015 0.000 2.079 191 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 191 L C 2.543 179.371 176.870 -0.070 0.000 1.081 191 L CA 1.865 56.684 54.840 -0.035 0.000 0.752 191 L CB -0.443 41.582 42.059 -0.056 0.000 0.896 191 L HN 0.834 nan 8.230 nan 0.000 0.433 192 E N 0.136 120.291 120.200 -0.075 0.000 2.118 192 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 192 E C 2.124 178.691 176.600 -0.056 0.000 0.992 192 E CA 1.343 57.686 56.400 -0.094 0.000 0.804 192 E CB -0.369 29.287 29.700 -0.074 0.000 0.741 192 E HN 0.551 nan 8.360 nan 0.000 0.458 193 A N 0.975 123.781 122.820 -0.023 0.000 1.930 193 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 193 A C 2.005 179.599 177.584 0.016 0.000 1.175 193 A CA 1.376 53.413 52.037 0.000 0.000 0.627 193 A CB -0.358 18.648 19.000 0.010 0.000 0.815 193 A HN 0.225 nan 8.150 nan 0.000 0.443 194 E N -0.279 119.931 120.200 0.015 0.000 2.106 194 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 194 E C 1.854 178.491 176.600 0.061 0.000 0.984 194 E CA 1.123 57.547 56.400 0.039 0.000 0.806 194 E CB -0.264 29.460 29.700 0.041 0.000 0.750 194 E HN 0.685 nan 8.360 nan 0.000 0.458 195 I N 1.063 121.640 120.570 0.012 0.000 2.202 195 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 195 I C 2.486 178.704 176.117 0.168 0.000 1.091 195 I CA 0.954 62.276 61.300 0.037 0.000 1.368 195 I CB -0.070 37.752 38.000 -0.298 0.000 1.058 195 I HN -0.019 nan 8.210 nan 0.000 0.410 196 K N 1.668 122.110 120.400 0.069 0.000 2.097 196 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 196 K C 1.981 178.636 176.600 0.092 0.000 1.049 196 K CA 1.696 58.038 56.287 0.092 0.000 0.933 196 K CB -0.403 32.123 32.500 0.042 0.000 0.717 196 K HN 0.276 nan 8.250 nan 0.000 0.442 197 A N 0.788 123.650 122.820 0.069 0.000 1.902 197 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 197 A C 1.968 179.569 177.584 0.028 0.000 1.181 197 A CA 1.649 53.714 52.037 0.045 0.000 0.623 197 A CB -0.562 18.463 19.000 0.042 0.000 0.818 197 A HN 0.292 nan 8.150 nan 0.000 0.443 198 I N 0.070 120.675 120.570 0.058 0.000 2.353 198 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 198 I C 2.370 178.390 176.117 -0.162 0.000 1.119 198 I CA 1.477 62.751 61.300 -0.043 0.000 1.417 198 I CB -1.491 36.511 38.000 0.004 0.000 1.078 198 I HN 0.579 nan 8.210 nan 0.000 0.421 199 E N 1.383 121.591 120.200 0.014 0.000 2.058 199 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 199 E C 2.413 178.993 176.600 -0.034 0.000 0.997 199 E CA 1.292 57.688 56.400 -0.008 0.000 0.801 199 E CB -0.057 29.812 29.700 0.282 0.000 0.746 199 E HN 0.423 nan 8.360 nan 0.000 0.450 200 L N 0.516 121.742 121.223 0.006 0.000 2.046 200 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 200 L C 2.749 179.597 176.870 -0.037 0.000 1.077 200 L CA 1.151 55.989 54.840 -0.003 0.000 0.747 200 L CB -0.496 41.570 42.059 0.011 0.000 0.896 200 L HN 0.212 nan 8.230 nan 0.000 0.432 201 A N -0.415 122.367 122.820 -0.064 0.000 1.933 201 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 201 A C 2.338 179.861 177.584 -0.101 0.000 1.175 201 A CA 1.820 53.806 52.037 -0.086 0.000 0.628 201 A CB -0.772 18.170 19.000 -0.096 0.000 0.814 201 A HN 0.203 nan 8.150 nan 0.000 0.444 202 V N 0.034 119.866 119.914 -0.136 0.000 2.307 202 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 202 V C 2.463 178.514 176.094 -0.071 0.000 1.045 202 V CA 2.268 64.485 62.300 -0.138 0.000 1.024 202 V CB -0.633 31.056 31.823 -0.224 0.000 0.651 202 V HN 0.524 nan 8.190 nan 0.000 0.449 203 K N -0.213 120.157 120.400 -0.049 0.000 2.026 203 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 203 K C 2.089 178.706 176.600 0.029 0.000 1.048 203 K CA 1.543 57.828 56.287 -0.004 0.000 0.929 203 K CB -0.417 32.089 32.500 0.010 0.000 0.713 203 K HN 0.337 nan 8.250 nan 0.000 0.439 204 V N 1.037 120.963 119.914 0.020 0.000 2.343 204 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 204 V C 2.182 178.315 176.094 0.064 0.000 1.051 204 V CA 1.766 64.099 62.300 0.056 0.000 1.036 204 V CB -0.329 31.462 31.823 -0.053 0.000 0.654 204 V HN 0.260 nan 8.190 nan 0.000 0.451 205 S N -0.059 115.633 115.700 -0.015 0.000 2.368 205 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 205 S C 1.919 176.552 174.600 0.056 0.000 1.030 205 S CA 1.177 59.372 58.200 -0.007 0.000 0.999 205 S CB -0.336 62.837 63.200 -0.046 0.000 0.844 205 S HN 0.333 nan 8.310 nan 0.000 0.459 206 L N 1.862 123.108 121.223 0.038 0.000 2.056 206 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 206 L C 2.006 178.916 176.870 0.066 0.000 1.078 206 L CA 1.813 56.676 54.840 0.038 0.000 0.749 206 L CB -1.499 40.568 42.059 0.013 0.000 0.901 206 L HN 0.250 nan 8.230 nan 0.000 0.433 207 D N -1.603 118.855 120.400 0.098 0.000 2.092 207 D HA -0.279 4.361 4.640 -0.000 0.000 0.193 207 D C 2.049 178.400 176.300 0.085 0.000 0.994 207 D CA 1.567 55.623 54.000 0.093 0.000 0.828 207 D CB -0.024 40.868 40.800 0.154 0.000 0.963 207 D HN 0.276 nan 8.370 nan 0.000 0.450 208 Y N -0.169 120.125 120.300 -0.010 0.000 2.274 208 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 208 Y C 1.948 177.844 175.900 -0.008 0.000 1.145 208 Y CA 0.552 58.647 58.100 -0.007 0.000 1.203 208 Y CB -0.541 37.915 38.460 -0.007 0.000 0.984 208 Y HN 0.093 nan 8.280 nan 0.000 0.533 209 L N 0.259 121.559 121.223 0.129 0.000 2.027 209 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 209 L C 2.038 178.924 176.870 0.026 0.000 1.074 209 L CA 1.901 56.779 54.840 0.063 0.000 0.745 209 L CB -0.610 41.477 42.059 0.047 0.000 0.898 209 L HN 0.154 nan 8.230 nan 0.000 0.433 210 E N -0.599 119.611 120.200 0.017 0.000 2.150 210 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 210 E C 1.762 178.349 176.600 -0.022 0.000 0.985 210 E CA 1.015 57.414 56.400 -0.002 0.000 0.814 210 E CB 0.006 29.705 29.700 -0.002 0.000 0.752 210 E HN 0.498 nan 8.360 nan 0.000 0.466 211 K N 0.498 120.871 120.400 -0.045 0.000 2.444 211 K HA -0.031 4.289 4.320 -0.000 0.000 0.193 211 K C -0.083 176.474 176.600 -0.072 0.000 1.024 211 K CA 0.315 56.556 56.287 -0.076 0.000 1.077 211 K CB 0.362 32.781 32.500 -0.135 0.000 0.833 211 K HN -0.044 nan 8.250 nan 0.000 0.517 212 D N 1.280 121.655 120.400 -0.043 0.000 2.870 212 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 212 D C -0.822 175.454 176.300 -0.040 0.000 1.147 212 D CA 0.618 54.602 54.000 -0.025 0.000 0.757 212 D CB -0.598 40.188 40.800 -0.023 0.000 1.091 212 D HN 0.124 nan 8.370 nan 0.000 0.429 213 R N 0.642 121.093 120.500 -0.082 0.000 2.404 213 R HA 0.272 4.612 4.340 -0.000 0.000 0.291 213 R C 0.049 176.393 176.300 0.074 0.000 1.025 213 R CA -0.600 55.425 56.100 -0.126 0.000 0.991 213 R CB 0.723 30.713 30.300 -0.517 0.000 1.053 213 R HN 0.208 nan 8.270 nan 0.000 0.479 214 D N 1.463 121.918 120.400 0.092 0.000 2.362 214 D HA -0.026 4.614 4.640 -0.000 0.000 0.242 214 D C 0.068 176.535 176.300 0.278 0.000 1.132 214 D CA -0.215 53.872 54.000 0.145 0.000 0.907 214 D CB 0.516 41.367 40.800 0.086 0.000 1.195 214 D HN 0.325 nan 8.370 nan 0.000 0.429 215 D N -0.335 120.176 120.400 0.185 0.000 2.362 215 D HA 0.102 4.742 4.640 -0.000 0.000 0.238 215 D C 0.338 176.734 176.300 0.160 0.000 1.212 215 D CA -0.393 53.685 54.000 0.130 0.000 0.902 215 D CB 0.503 41.308 40.800 0.009 0.000 1.180 215 D HN 0.467 nan 8.370 nan 0.000 0.445 216 I N -1.556 119.095 120.570 0.136 0.000 3.079 216 I HA 0.264 4.434 4.170 -0.000 0.000 0.295 216 I C 0.315 176.473 176.117 0.068 0.000 1.094 216 I CA -0.425 60.946 61.300 0.119 0.000 1.295 216 I CB 0.790 38.859 38.000 0.115 0.000 1.443 216 I HN 0.163 nan 8.210 nan 0.000 0.607 217 K N 4.085 124.521 120.400 0.060 0.000 3.010 217 K HA 0.482 4.802 4.320 -0.000 0.000 0.211 217 K C -0.732 175.892 176.600 0.041 0.000 1.146 217 K CA -0.221 56.094 56.287 0.047 0.000 1.070 217 K CB 0.207 32.733 32.500 0.044 0.000 0.908 217 K HN 0.551 nan 8.250 nan 0.000 0.463 218 I N 2.700 123.294 120.570 0.040 0.000 2.365 218 I HA 0.167 4.338 4.170 -0.000 0.000 0.291 218 I C -2.130 174.007 176.117 0.033 0.000 1.004 218 I CA -2.328 58.993 61.300 0.034 0.000 1.311 218 I CB 0.743 38.763 38.000 0.033 0.000 1.401 218 I HN -0.098 nan 8.210 nan 0.000 0.491 219 P HA 0.242 nan 4.420 nan 0.000 0.268 219 P C -0.753 176.565 177.300 0.030 0.000 1.205 219 P CA 0.073 63.192 63.100 0.031 0.000 0.771 219 P CB 0.651 32.366 31.700 0.025 0.000 0.858 220 L N 0.000 121.244 121.223 0.035 0.000 2.949 220 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 220 L CA 0.000 54.859 54.840 0.032 0.000 0.813 220 L CB 0.000 42.079 42.059 0.033 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502