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 1sbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALDNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIXSTLP GNKYGAYSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTYLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.062 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 Q N 1.138 120.905 119.800 -0.055 0.000 2.271 2 Q HA 0.708 5.050 4.340 0.003 0.000 0.258 2 Q C -0.706 175.255 176.000 -0.065 0.000 0.936 2 Q CA -0.289 55.470 55.803 -0.073 0.000 0.909 2 Q CB 1.153 29.860 28.738 -0.051 0.000 1.253 2 Q HN 0.507 nan 8.270 nan 0.000 0.440 3 S N 2.549 118.194 115.700 -0.092 0.000 2.451 3 S HA 0.435 4.907 4.470 0.003 0.000 0.301 3 S C -0.651 173.925 174.600 -0.041 0.000 1.116 3 S CA -0.775 57.388 58.200 -0.062 0.000 1.093 3 S CB 1.649 64.799 63.200 -0.083 0.000 1.017 3 S HN 0.512 nan 8.310 nan 0.000 0.482 4 V N 4.688 124.601 119.914 -0.003 0.000 2.364 4 V HA 0.298 4.420 4.120 0.003 0.000 0.272 4 V C -2.109 174.009 176.094 0.039 0.000 1.036 4 V CA -1.738 60.574 62.300 0.020 0.000 0.880 4 V CB 0.362 32.211 31.823 0.043 0.000 0.991 4 V HN 0.679 nan 8.190 nan 0.000 0.460 5 P HA 0.090 nan 4.420 nan 0.000 0.269 5 P C 0.548 177.888 177.300 0.065 0.000 1.209 5 P CA -0.273 62.855 63.100 0.046 0.000 0.776 5 P CB 0.311 32.011 31.700 0.000 0.000 0.876 6 Y N 0.978 121.321 120.300 0.071 0.000 2.193 6 Y HA -0.179 4.372 4.550 0.003 0.000 0.285 6 Y C 2.132 178.070 175.900 0.064 0.000 1.166 6 Y CA 1.834 59.969 58.100 0.059 0.000 1.181 6 Y CB -1.636 36.851 38.460 0.046 0.000 0.976 6 Y HN 0.376 nan 8.280 nan 0.000 0.520 7 G N 0.894 109.314 108.800 -0.632 0.000 2.440 7 G HA2 -0.229 3.732 3.960 0.003 0.000 0.218 7 G HA3 -0.229 3.732 3.960 0.003 0.000 0.218 7 G C 1.621 176.503 174.900 -0.031 0.000 1.154 7 G CA 1.692 46.501 45.100 -0.485 0.000 0.767 7 G HN 0.424 nan 8.290 nan 0.000 0.552 8 V N 0.888 120.856 119.914 0.091 0.000 2.358 8 V HA -0.156 3.965 4.120 0.003 0.000 0.246 8 V C 3.077 179.211 176.094 0.068 0.000 1.047 8 V CA 2.182 64.551 62.300 0.116 0.000 1.035 8 V CB -0.444 31.436 31.823 0.094 0.000 0.658 8 V HN 0.352 nan 8.190 nan 0.000 0.452 9 S N -0.902 114.837 115.700 0.065 0.000 2.387 9 S HA -0.243 4.229 4.470 0.003 0.000 0.226 9 S C 1.991 176.628 174.600 0.061 0.000 1.026 9 S CA 1.555 59.793 58.200 0.063 0.000 0.972 9 S CB -0.275 62.975 63.200 0.084 0.000 0.814 9 S HN 0.669 nan 8.310 nan 0.000 0.477 10 Q N 0.990 120.835 119.800 0.075 0.000 2.096 10 Q HA -0.137 4.204 4.340 0.003 0.000 0.204 10 Q C 1.992 178.015 176.000 0.038 0.000 0.982 10 Q CA 1.671 57.518 55.803 0.074 0.000 0.850 10 Q CB -0.314 28.488 28.738 0.108 0.000 0.901 10 Q HN 0.782 nan 8.270 nan 0.000 0.422 11 I N -2.624 117.960 120.570 0.024 0.000 3.444 11 I HA 0.065 4.236 4.170 0.003 0.000 0.287 11 I C -0.140 175.991 176.117 0.022 0.000 1.302 11 I CA 0.402 61.719 61.300 0.028 0.000 1.368 11 I CB -0.010 38.019 38.000 0.050 0.000 1.048 11 I HN 0.094 nan 8.210 nan 0.000 0.487 12 K N 0.224 120.632 120.400 0.014 0.000 3.192 12 K HA -0.225 4.097 4.320 0.003 0.000 0.278 12 K C 1.219 177.785 176.600 -0.056 0.000 1.164 12 K CA 0.388 56.671 56.287 -0.006 0.000 0.816 12 K CB -1.809 30.695 32.500 0.007 0.000 1.256 12 K HN 0.651 nan 8.250 nan 0.000 0.497 13 A N 0.506 123.269 122.820 -0.096 0.000 1.898 13 A HA -0.057 4.265 4.320 0.003 0.000 0.216 13 A C -0.684 176.580 177.584 -0.533 0.000 1.181 13 A CA 1.243 53.116 52.037 -0.273 0.000 0.620 13 A CB -0.667 18.202 19.000 -0.219 0.000 0.819 13 A HN 0.248 nan 8.150 nan 0.000 0.442 14 P HA -0.101 nan 4.420 nan 0.000 0.223 14 P C 1.410 178.667 177.300 -0.071 0.000 1.144 14 P CA 1.513 64.531 63.100 -0.137 0.000 0.783 14 P CB -0.015 31.700 31.700 0.024 0.000 0.771 15 A N -1.113 121.660 122.820 -0.078 0.000 1.930 15 A HA -0.088 4.234 4.320 0.003 0.000 0.215 15 A C 1.914 179.502 177.584 0.008 0.000 1.176 15 A CA 1.200 53.227 52.037 -0.015 0.000 0.632 15 A CB -1.342 17.655 19.000 -0.005 0.000 0.819 15 A HN 0.110 nan 8.150 nan 0.000 0.445 16 L N -1.082 120.119 121.223 -0.036 0.000 2.109 16 L HA -0.078 4.264 4.340 0.003 0.000 0.207 16 L C 2.292 179.251 176.870 0.149 0.000 1.086 16 L CA 1.614 56.501 54.840 0.078 0.000 0.760 16 L CB -0.861 41.223 42.059 0.041 0.000 0.910 16 L HN 0.508 nan 8.230 nan 0.000 0.437 17 H N -1.522 117.590 119.070 0.070 0.000 2.352 17 H HA -0.145 4.413 4.556 0.003 0.000 0.299 17 H C 2.235 177.562 175.328 -0.000 0.000 1.097 17 H CA 1.200 57.267 56.048 0.031 0.000 1.311 17 H CB 0.059 29.835 29.762 0.023 0.000 1.377 17 H HN 0.242 nan 8.280 nan 0.000 0.504 18 S N 0.308 116.085 115.700 0.128 0.000 2.481 18 S HA -0.104 4.368 4.470 0.003 0.000 0.231 18 S C 1.744 176.351 174.600 0.010 0.000 0.996 18 S CA 0.790 59.023 58.200 0.055 0.000 0.942 18 S CB 0.009 63.236 63.200 0.046 0.000 0.768 18 S HN 0.474 nan 8.310 nan 0.000 0.520 19 Q N -0.382 119.425 119.800 0.011 0.000 2.398 19 Q HA 0.231 4.572 4.340 0.003 0.000 0.204 19 Q C 1.328 177.158 176.000 -0.284 0.000 0.932 19 Q CA 0.478 56.247 55.803 -0.057 0.000 0.916 19 Q CB 0.413 29.209 28.738 0.096 0.000 1.024 19 Q HN 0.574 nan 8.270 nan 0.000 0.504 20 G N 0.127 108.777 108.800 -0.250 0.000 2.154 20 G HA2 -0.210 3.752 3.960 0.003 0.000 0.186 20 G HA3 -0.210 3.752 3.960 0.003 0.000 0.186 20 G C -0.702 173.935 174.900 -0.439 0.000 1.000 20 G CA -0.613 44.277 45.100 -0.349 0.000 0.664 20 G HN 0.208 nan 8.290 nan 0.000 0.513 21 Y N 1.524 121.844 120.300 0.033 0.000 2.417 21 Y HA 0.549 5.101 4.550 0.003 0.000 0.336 21 Y C 1.286 177.264 175.900 0.129 0.000 0.961 21 Y CA -0.148 57.973 58.100 0.036 0.000 1.215 21 Y CB 1.723 40.179 38.460 -0.006 0.000 1.120 21 Y HN 0.247 nan 8.280 nan 0.000 0.499 22 T N -2.069 112.608 114.554 0.206 0.000 3.209 22 T HA 0.367 4.719 4.350 0.003 0.000 0.295 22 T C 1.164 175.931 174.700 0.112 0.000 0.977 22 T CA 0.010 62.204 62.100 0.157 0.000 0.922 22 T CB 0.095 68.954 68.868 -0.016 0.000 1.152 22 T HN 0.918 nan 8.240 nan 0.000 0.527 23 G N 1.725 110.602 108.800 0.129 0.000 2.147 23 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 23 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 23 G C 0.071 175.013 174.900 0.070 0.000 1.005 23 G CA -0.091 45.066 45.100 0.096 0.000 0.713 23 G HN 0.752 nan 8.290 nan 0.000 0.515 24 S N -0.075 115.659 115.700 0.058 0.000 2.552 24 S HA 0.290 4.762 4.470 0.003 0.000 0.289 24 S C 1.254 175.883 174.600 0.048 0.000 1.304 24 S CA 0.724 58.948 58.200 0.039 0.000 1.063 24 S CB 0.227 63.440 63.200 0.023 0.000 0.848 24 S HN 0.857 nan 8.310 nan 0.000 0.499 25 N N -1.477 117.253 118.700 0.051 0.000 2.863 25 N HA -0.163 4.579 4.740 0.003 0.000 0.245 25 N C -0.643 174.911 175.510 0.073 0.000 1.001 25 N CA 0.553 53.639 53.050 0.060 0.000 0.901 25 N CB -1.210 37.304 38.487 0.046 0.000 1.124 25 N HN 0.336 nan 8.380 nan 0.000 0.582 26 V N 1.385 121.346 119.914 0.079 0.000 2.465 26 V HA 0.188 4.310 4.120 0.003 0.000 0.279 26 V C 0.540 176.705 176.094 0.119 0.000 1.045 26 V CA -0.151 62.200 62.300 0.085 0.000 0.938 26 V CB 1.577 33.447 31.823 0.078 0.000 0.986 26 V HN 0.039 nan 8.190 nan 0.000 0.467 27 K N 4.053 124.525 120.400 0.120 0.000 2.253 27 K HA 0.594 4.915 4.320 0.003 0.000 0.277 27 K C -1.159 175.536 176.600 0.157 0.000 1.053 27 K CA -0.482 55.914 56.287 0.182 0.000 0.892 27 K CB 1.797 34.350 32.500 0.088 0.000 1.102 27 K HN 0.424 nan 8.250 nan 0.000 0.469 28 V N 2.329 122.388 119.914 0.240 0.000 2.409 28 V HA 0.406 4.527 4.120 0.003 0.000 0.291 28 V C -0.234 176.024 176.094 0.274 0.000 1.020 28 V CA -0.962 61.456 62.300 0.197 0.000 0.848 28 V CB 1.484 33.396 31.823 0.148 0.000 0.990 28 V HN 0.864 nan 8.190 nan 0.000 0.430 29 A N 4.553 127.512 122.820 0.231 0.000 2.274 29 A HA 0.729 5.051 4.320 0.003 0.000 0.309 29 A C -0.439 177.263 177.584 0.197 0.000 1.226 29 A CA -0.438 51.769 52.037 0.283 0.000 0.853 29 A CB 1.147 20.339 19.000 0.320 0.000 1.146 29 A HN 0.677 nan 8.150 nan 0.000 0.518 30 V N 5.465 125.486 119.914 0.177 0.000 2.270 30 V HA 0.155 4.276 4.120 0.003 0.000 0.263 30 V C -0.020 176.141 176.094 0.112 0.000 1.066 30 V CA -0.054 62.318 62.300 0.119 0.000 0.857 30 V CB 0.109 31.984 31.823 0.086 0.000 1.099 30 V HN 0.734 nan 8.190 nan 0.000 0.476 31 I N 4.884 125.526 120.570 0.121 0.000 2.389 31 I HA 0.290 4.462 4.170 0.003 0.000 0.295 31 I C 0.404 176.588 176.117 0.112 0.000 1.117 31 I CA 0.748 62.118 61.300 0.116 0.000 1.317 31 I CB 0.031 38.107 38.000 0.126 0.000 1.431 31 I HN 0.616 nan 8.210 nan 0.000 0.521 32 D N 2.835 123.298 120.400 0.105 0.000 4.243 32 D HA 0.071 4.713 4.640 0.003 0.000 0.333 32 D C 0.450 176.820 176.300 0.116 0.000 1.611 32 D CA -0.100 53.981 54.000 0.135 0.000 0.979 32 D CB 1.042 41.921 40.800 0.131 0.000 1.457 32 D HN 0.304 nan 8.370 nan 0.000 0.646 33 S N 0.059 115.841 115.700 0.137 0.000 2.671 33 S HA 0.504 4.976 4.470 0.003 0.000 0.220 33 S C 0.910 175.535 174.600 0.043 0.000 0.951 33 S CA 0.869 59.127 58.200 0.095 0.000 0.932 33 S CB -0.040 63.234 63.200 0.123 0.000 0.777 33 S HN 0.940 nan 8.310 nan 0.000 0.508 34 G N 0.579 109.392 108.800 0.022 0.000 2.603 34 G HA2 0.015 3.977 3.960 0.003 0.000 0.686 34 G HA3 0.015 3.977 3.960 0.003 0.000 0.686 34 G C -1.103 173.812 174.900 0.024 0.000 1.286 34 G CA -0.638 44.450 45.100 -0.020 0.000 0.871 34 G HN 0.520 nan 8.290 nan 0.000 0.568 35 I N -0.039 120.557 120.570 0.044 0.000 2.582 35 I HA 0.340 4.511 4.170 0.003 0.000 0.292 35 I C -0.891 175.282 176.117 0.093 0.000 1.066 35 I CA -0.839 60.500 61.300 0.066 0.000 1.053 35 I CB 2.220 40.266 38.000 0.076 0.000 1.241 35 I HN 0.537 nan 8.210 nan 0.000 0.421 36 D N 3.282 123.722 120.400 0.068 0.000 2.374 36 D HA 0.077 4.719 4.640 0.003 0.000 0.240 36 D C 1.232 177.581 176.300 0.082 0.000 1.229 36 D CA 0.019 54.067 54.000 0.080 0.000 0.895 36 D CB 0.977 41.821 40.800 0.073 0.000 1.046 36 D HN 0.560 nan 8.370 nan 0.000 0.498 37 S N 1.530 117.279 115.700 0.082 0.000 2.474 37 S HA -0.164 4.308 4.470 0.003 0.000 0.235 37 S C 1.692 176.285 174.600 -0.012 0.000 0.997 37 S CA 0.712 58.916 58.200 0.006 0.000 0.949 37 S CB -0.323 62.813 63.200 -0.107 0.000 0.766 37 S HN 0.370 nan 8.310 nan 0.000 0.517 38 S N 0.244 115.948 115.700 0.007 0.000 2.603 38 S HA 0.055 4.526 4.470 0.003 0.000 0.220 38 S C 0.547 175.131 174.600 -0.026 0.000 0.967 38 S CA -0.468 57.721 58.200 -0.019 0.000 0.920 38 S CB -0.774 62.409 63.200 -0.028 0.000 0.773 38 S HN 0.644 nan 8.310 nan 0.000 0.529 39 H N 3.940 122.975 119.070 -0.059 0.000 2.819 39 H HA 0.205 4.763 4.556 0.003 0.000 0.303 39 H C -1.665 173.631 175.328 -0.052 0.000 1.058 39 H CA -1.427 54.577 56.048 -0.073 0.000 1.471 39 H CB 1.504 31.211 29.762 -0.092 0.000 1.480 39 H HN 0.162 nan 8.280 nan 0.000 0.517 40 P HA -0.099 nan 4.420 nan 0.000 0.231 40 P C 0.508 177.897 177.300 0.149 0.000 1.158 40 P CA 0.863 63.985 63.100 0.037 0.000 0.763 40 P CB 0.506 32.191 31.700 -0.025 0.000 0.805 41 D N -0.969 119.648 120.400 0.361 0.000 2.395 41 D HA 0.214 4.856 4.640 0.003 0.000 0.213 41 D C 0.171 176.518 176.300 0.078 0.000 1.110 41 D CA 0.111 54.249 54.000 0.231 0.000 0.835 41 D CB 0.075 41.072 40.800 0.329 0.000 0.965 41 D HN 0.125 nan 8.370 nan 0.000 0.505 42 L N 0.463 121.727 121.223 0.068 0.000 2.381 42 L HA 0.474 4.816 4.340 0.003 0.000 0.268 42 L C -0.226 176.635 176.870 -0.014 0.000 0.997 42 L CA -0.849 53.985 54.840 -0.010 0.000 0.818 42 L CB 2.621 44.651 42.059 -0.047 0.000 1.310 42 L HN -0.362 nan 8.230 nan 0.000 0.416 43 K N 2.573 122.950 120.400 -0.039 0.000 2.575 43 K HA 0.449 4.771 4.320 0.003 0.000 0.236 43 K C -1.357 175.186 176.600 -0.094 0.000 0.976 43 K CA -0.472 55.777 56.287 -0.064 0.000 0.985 43 K CB 1.510 33.976 32.500 -0.058 0.000 1.198 43 K HN 0.335 nan 8.250 nan 0.000 0.464 44 V N 3.591 123.431 119.914 -0.123 0.000 2.455 44 V HA 0.128 4.249 4.120 0.003 0.000 0.273 44 V C 1.133 177.071 176.094 -0.260 0.000 1.045 44 V CA 0.054 62.260 62.300 -0.156 0.000 0.976 44 V CB 1.034 32.797 31.823 -0.099 0.000 0.993 44 V HN 0.908 nan 8.190 nan 0.000 0.475 45 A N 3.862 126.482 122.820 -0.334 0.000 2.021 45 A HA 0.595 4.916 4.320 0.003 0.000 0.216 45 A C 1.141 178.456 177.584 -0.448 0.000 1.163 45 A CA 1.105 52.892 52.037 -0.416 0.000 0.676 45 A CB -0.042 18.671 19.000 -0.479 0.000 0.818 45 A HN 1.189 nan 8.150 nan 0.000 0.453 46 G N -3.664 104.865 108.800 -0.451 0.000 2.348 46 G HA2 0.603 4.564 3.960 0.003 0.000 0.296 46 G HA3 0.603 4.564 3.960 0.003 0.000 0.296 46 G C -0.203 174.944 174.900 0.412 0.000 1.258 46 G CA 0.124 45.255 45.100 0.051 0.000 0.868 46 G HN 1.705 nan 8.290 nan 0.000 0.488 47 G N -2.010 107.112 108.800 0.536 0.000 2.357 47 G HA2 0.685 4.647 3.960 0.003 0.000 0.289 47 G HA3 0.685 4.647 3.960 0.003 0.000 0.289 47 G C -0.828 173.816 174.900 -0.426 0.000 1.302 47 G CA 0.956 46.048 45.100 -0.013 0.000 0.936 47 G HN 2.539 nan 8.290 nan 0.000 0.513 48 A N -1.272 121.044 122.820 -0.839 0.000 2.605 48 A HA 0.948 5.269 4.320 0.003 0.000 0.294 48 A C -0.465 176.612 177.584 -0.846 0.000 1.062 48 A CA 0.649 52.163 52.037 -0.872 0.000 0.682 48 A CB 1.291 19.601 19.000 -1.149 0.000 1.278 48 A HN 2.244 nan 8.150 nan 0.000 0.410 49 S N 0.015 115.207 115.700 -0.847 0.000 2.472 49 S HA 0.754 5.226 4.470 0.003 0.000 0.303 49 S C -0.807 173.249 174.600 -0.906 0.000 1.099 49 S CA -0.366 57.429 58.200 -0.674 0.000 1.077 49 S CB 0.235 63.143 63.200 -0.487 0.000 1.031 49 S HN 0.672 nan 8.310 nan 0.000 0.487 50 F N 2.943 122.723 119.950 -0.283 0.000 2.683 50 F HA 0.343 4.871 4.527 0.002 0.000 0.306 50 F C 0.115 175.561 175.800 -0.590 0.000 1.102 50 F CA -0.306 57.516 58.000 -0.297 0.000 1.244 50 F CB 0.839 39.759 39.000 -0.133 0.000 1.029 50 F HN 0.302 nan 8.300 nan 0.000 0.545 51 V N 2.833 122.436 119.914 -0.519 0.000 2.353 51 V HA 0.128 4.249 4.120 0.003 0.000 0.264 51 V C -1.457 174.221 176.094 -0.694 0.000 1.049 51 V CA -1.250 60.514 62.300 -0.893 0.000 0.896 51 V CB 1.099 32.648 31.823 -0.456 0.000 1.025 51 V HN -0.016 nan 8.190 nan 0.000 0.475 52 P HA -0.106 nan 4.420 nan 0.000 0.218 52 P C 1.329 178.471 177.300 -0.262 0.000 1.146 52 P CA 1.242 64.101 63.100 -0.402 0.000 0.813 52 P CB 0.280 31.798 31.700 -0.303 0.000 0.778 53 S N -1.601 113.942 115.700 -0.263 0.000 2.503 53 S HA 0.078 4.549 4.470 0.003 0.000 0.215 53 S C 0.575 175.089 174.600 -0.143 0.000 1.003 53 S CA 0.337 58.449 58.200 -0.146 0.000 0.910 53 S CB -0.072 63.082 63.200 -0.077 0.000 0.790 53 S HN 0.251 nan 8.310 nan 0.000 0.514 54 E N 1.867 121.950 120.200 -0.195 0.000 2.795 54 E HA 0.157 4.509 4.350 0.003 0.000 0.226 54 E C 0.258 176.727 176.600 -0.218 0.000 1.088 54 E CA -0.148 56.153 56.400 -0.166 0.000 0.812 54 E CB 0.775 30.396 29.700 -0.131 0.000 1.328 54 E HN 0.335 nan 8.360 nan 0.000 0.410 55 T N -0.801 113.630 114.554 -0.204 0.000 3.113 55 T HA -0.065 4.286 4.350 0.003 0.000 0.263 55 T C 0.763 175.311 174.700 -0.253 0.000 1.143 55 T CA 0.121 62.081 62.100 -0.234 0.000 1.090 55 T CB -0.072 68.687 68.868 -0.182 0.000 0.922 55 T HN 0.041 nan 8.240 nan 0.000 0.521 56 N N 2.403 120.966 118.700 -0.228 0.000 2.501 56 N HA 0.293 5.035 4.740 0.003 0.000 0.245 56 N C -1.931 173.362 175.510 -0.362 0.000 0.974 56 N CA -2.688 50.212 53.050 -0.251 0.000 0.941 56 N CB 2.095 40.509 38.487 -0.121 0.000 1.122 56 N HN 0.007 nan 8.380 nan 0.000 0.507 57 P HA 0.001 nan 4.420 nan 0.000 0.233 57 P C 0.126 177.084 177.300 -0.570 0.000 1.167 57 P CA 0.694 63.387 63.100 -0.678 0.000 0.770 57 P CB -0.020 31.140 31.700 -0.900 0.000 0.837 58 F N -0.150 119.753 119.950 -0.079 0.000 2.645 58 F HA 0.358 4.887 4.527 0.003 0.000 0.300 58 F C 1.092 176.867 175.800 -0.042 0.000 1.115 58 F CA -0.480 57.486 58.000 -0.057 0.000 1.355 58 F CB -0.397 38.569 39.000 -0.057 0.000 1.026 58 F HN -0.059 nan 8.300 nan 0.000 0.536 59 Q N 1.229 121.043 119.800 0.023 0.000 2.347 59 Q HA 0.209 4.550 4.340 0.003 0.000 0.265 59 Q C -1.539 174.458 176.000 -0.004 0.000 1.024 59 Q CA -0.482 55.329 55.803 0.014 0.000 0.731 59 Q CB 1.096 29.827 28.738 -0.011 0.000 1.245 59 Q HN 0.028 nan 8.270 nan 0.000 0.472 60 D N 2.929 123.342 120.400 0.021 0.000 2.443 60 D HA 0.162 4.804 4.640 0.003 0.000 0.221 60 D C 0.129 176.448 176.300 0.033 0.000 1.097 60 D CA -0.191 53.827 54.000 0.029 0.000 0.865 60 D CB 0.798 41.627 40.800 0.048 0.000 1.034 60 D HN 0.538 nan 8.370 nan 0.000 0.511 61 N N 3.078 121.792 118.700 0.024 0.000 2.515 61 N HA -0.094 4.648 4.740 0.003 0.000 0.185 61 N C 1.021 176.556 175.510 0.041 0.000 1.109 61 N CA 0.180 53.245 53.050 0.025 0.000 0.903 61 N CB 0.303 38.796 38.487 0.011 0.000 0.969 61 N HN 0.558 nan 8.380 nan 0.000 0.450 62 N N 0.389 119.127 118.700 0.062 0.000 2.511 62 N HA -0.103 4.638 4.740 0.003 0.000 0.190 62 N C 0.583 176.169 175.510 0.127 0.000 1.037 62 N CA 1.629 54.729 53.050 0.083 0.000 0.895 62 N CB 0.478 39.018 38.487 0.088 0.000 1.149 62 N HN 0.124 nan 8.380 nan 0.000 0.437 63 S N -1.856 113.934 115.700 0.150 0.000 1.567 63 S HA -0.168 4.304 4.470 0.003 0.000 0.248 63 S C 1.087 175.844 174.600 0.260 0.000 1.035 63 S CA 0.556 58.859 58.200 0.172 0.000 1.139 63 S CB -2.229 61.076 63.200 0.175 0.000 1.363 63 S HN 0.583 nan 8.310 nan 0.000 0.537 64 H N 1.863 121.049 119.070 0.192 0.000 2.290 64 H HA -0.024 4.534 4.556 0.003 0.000 0.298 64 H C 2.279 177.709 175.328 0.171 0.000 1.087 64 H CA 2.436 58.606 56.048 0.204 0.000 1.291 64 H CB -0.848 28.965 29.762 0.084 0.000 1.369 64 H HN 0.644 nan 8.280 nan 0.000 0.492 65 G N -0.680 108.183 108.800 0.106 0.000 2.422 65 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 65 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 65 G C 1.743 176.648 174.900 0.009 0.000 1.146 65 G CA 1.245 46.365 45.100 0.033 0.000 0.769 65 G HN 0.416 nan 8.290 nan 0.000 0.547 66 T N -0.396 114.176 114.554 0.030 0.000 2.821 66 T HA -0.078 4.274 4.350 0.003 0.000 0.267 66 T C 2.015 176.678 174.700 -0.060 0.000 1.046 66 T CA 1.093 63.181 62.100 -0.020 0.000 1.139 66 T CB -0.340 68.519 68.868 -0.015 0.000 0.871 66 T HN 0.373 nan 8.240 nan 0.000 0.454 67 H N 0.788 119.802 119.070 -0.093 0.000 2.321 67 H HA -0.023 4.535 4.556 0.003 0.000 0.300 67 H C 2.259 177.526 175.328 -0.101 0.000 1.087 67 H CA 1.398 57.381 56.048 -0.108 0.000 1.319 67 H CB -0.273 29.453 29.762 -0.060 0.000 1.379 67 H HN 0.150 nan 8.280 nan 0.000 0.501 68 V N 1.279 121.196 119.914 0.004 0.000 2.343 68 V HA -0.258 3.864 4.120 0.003 0.000 0.247 68 V C 3.037 179.087 176.094 -0.073 0.000 1.051 68 V CA 1.567 63.838 62.300 -0.049 0.000 1.036 68 V CB -1.197 30.559 31.823 -0.112 0.000 0.654 68 V HN 0.543 nan 8.190 nan 0.000 0.451 69 A N 0.584 123.364 122.820 -0.066 0.000 1.940 69 A HA -0.120 4.202 4.320 0.003 0.000 0.219 69 A C 2.416 179.939 177.584 -0.101 0.000 1.176 69 A CA 1.997 53.999 52.037 -0.058 0.000 0.631 69 A CB -1.203 17.773 19.000 -0.039 0.000 0.814 69 A HN 0.541 nan 8.150 nan 0.000 0.446 70 G N -1.302 107.400 108.800 -0.162 0.000 2.422 70 G HA2 -0.131 3.831 3.960 0.003 0.000 0.218 70 G HA3 -0.131 3.831 3.960 0.003 0.000 0.218 70 G C 1.543 176.335 174.900 -0.180 0.000 1.146 70 G CA 1.593 46.577 45.100 -0.194 0.000 0.769 70 G HN 0.434 nan 8.290 nan 0.000 0.547 71 T N 0.780 115.206 114.554 -0.212 0.000 2.821 71 T HA -0.083 4.268 4.350 0.003 0.000 0.267 71 T C 2.571 177.149 174.700 -0.205 0.000 1.046 71 T CA 1.192 63.140 62.100 -0.253 0.000 1.139 71 T CB -0.155 68.526 68.868 -0.312 0.000 0.871 71 T HN 0.084 nan 8.240 nan 0.000 0.454 72 V N 0.967 120.802 119.914 -0.133 0.000 2.244 72 V HA 0.082 4.204 4.120 0.003 0.000 0.244 72 V C 1.777 177.848 176.094 -0.039 0.000 1.042 72 V CA 1.597 63.857 62.300 -0.067 0.000 1.006 72 V CB -0.557 31.253 31.823 -0.021 0.000 0.641 72 V HN 0.521 nan 8.190 nan 0.000 0.446 73 A N -0.707 122.086 122.820 -0.045 0.000 3.045 73 A HA 0.740 5.062 4.320 0.003 0.000 0.244 73 A C 0.286 177.838 177.584 -0.053 0.000 0.917 73 A CA 0.231 52.246 52.037 -0.036 0.000 1.075 73 A CB -0.147 18.846 19.000 -0.012 0.000 1.202 73 A HN 0.482 nan 8.150 nan 0.000 0.486 74 A N 0.710 123.489 122.820 -0.069 0.000 2.492 74 A HA 0.535 4.857 4.320 0.003 0.000 0.254 74 A C 0.411 177.966 177.584 -0.048 0.000 1.091 74 A CA -0.044 51.956 52.037 -0.061 0.000 0.768 74 A CB -0.228 18.736 19.000 -0.061 0.000 1.028 74 A HN 0.696 nan 8.150 nan 0.000 0.498 75 L N 1.741 122.944 121.223 -0.032 0.000 2.514 75 L HA 0.012 4.353 4.340 0.003 0.000 0.280 75 L C 0.562 177.404 176.870 -0.047 0.000 1.223 75 L CA -0.045 54.773 54.840 -0.038 0.000 0.864 75 L CB 0.211 42.258 42.059 -0.019 0.000 1.118 75 L HN 0.696 nan 8.230 nan 0.000 0.494 76 D N 2.729 123.086 120.400 -0.071 0.000 2.365 76 D HA 0.209 4.851 4.640 0.003 0.000 0.237 76 D C -0.375 175.896 176.300 -0.049 0.000 1.190 76 D CA -0.156 53.798 54.000 -0.076 0.000 0.867 76 D CB 0.265 40.994 40.800 -0.119 0.000 1.050 76 D HN 0.633 nan 8.370 nan 0.000 0.491 77 N N 0.349 119.028 118.700 -0.034 0.000 3.662 77 N HA 0.203 4.944 4.740 0.003 0.000 0.343 77 N C -0.201 175.296 175.510 -0.021 0.000 1.583 77 N CA -0.596 52.441 53.050 -0.023 0.000 0.710 77 N CB 0.076 38.556 38.487 -0.011 0.000 2.746 77 N HN -0.039 nan 8.380 nan 0.000 0.577 78 S N -0.906 114.785 115.700 -0.014 0.000 2.540 78 S HA 0.416 4.888 4.470 0.003 0.000 0.218 78 S C 0.503 175.092 174.600 -0.019 0.000 0.977 78 S CA -0.408 57.782 58.200 -0.016 0.000 0.918 78 S CB -0.939 62.253 63.200 -0.012 0.000 0.806 78 S HN 0.497 nan 8.310 nan 0.000 0.496 79 I N -4.097 116.464 120.570 -0.014 0.000 3.239 79 I HA 0.874 5.046 4.170 0.003 0.000 0.314 79 I C 1.007 177.080 176.117 -0.073 0.000 1.126 79 I CA -0.906 60.383 61.300 -0.018 0.000 0.973 79 I CB 0.503 38.531 38.000 0.046 0.000 1.252 79 I HN 0.155 nan 8.210 nan 0.000 0.463 80 G N 1.641 110.310 108.800 -0.218 0.000 2.684 80 G HA2 -0.216 3.745 3.960 0.003 0.000 0.332 80 G HA3 -0.216 3.745 3.960 0.003 0.000 0.332 80 G C 0.292 174.908 174.900 -0.474 0.000 1.306 80 G CA 1.722 46.387 45.100 -0.725 0.000 1.002 80 G HN 1.664 nan 8.290 nan 0.000 0.545 81 V N -2.411 117.341 119.914 -0.270 0.000 3.302 81 V HA 0.904 5.025 4.120 0.003 0.000 0.304 81 V C 0.016 176.071 176.094 -0.065 0.000 1.209 81 V CA -0.263 61.954 62.300 -0.138 0.000 1.032 81 V CB 1.625 33.394 31.823 -0.090 0.000 1.219 81 V HN 1.584 nan 8.190 nan 0.000 0.469 82 L N 0.859 122.052 121.223 -0.050 0.000 2.410 82 L HA 0.923 5.264 4.340 0.003 0.000 0.270 82 L C 0.246 177.098 176.870 -0.030 0.000 0.983 82 L CA 0.366 55.184 54.840 -0.037 0.000 0.822 82 L CB 1.253 43.303 42.059 -0.016 0.000 1.285 82 L HN 1.091 nan 8.230 nan 0.000 0.409 83 G N 2.791 111.566 108.800 -0.042 0.000 2.563 83 G HA2 0.423 4.385 3.960 0.003 0.000 0.283 83 G HA3 0.423 4.385 3.960 0.003 0.000 0.283 83 G C 0.587 175.514 174.900 0.045 0.000 1.309 83 G CA -0.123 44.954 45.100 -0.038 0.000 1.022 83 G HN 0.539 nan 8.290 nan 0.000 0.501 84 V N 0.379 120.317 119.914 0.039 0.000 2.379 84 V HA 0.144 4.266 4.120 0.003 0.000 0.245 84 V C 1.830 178.078 176.094 0.256 0.000 1.044 84 V CA 2.028 64.410 62.300 0.136 0.000 1.036 84 V CB -0.245 31.608 31.823 0.050 0.000 0.664 84 V HN 0.805 nan 8.190 nan 0.000 0.453 85 A N -0.395 122.502 122.820 0.129 0.000 2.978 85 A HA 0.599 4.920 4.320 0.003 0.000 0.341 85 A C -1.721 175.871 177.584 0.014 0.000 1.105 85 A CA -1.052 51.054 52.037 0.115 0.000 0.819 85 A CB 0.560 19.619 19.000 0.098 0.000 1.080 85 A HN 0.281 nan 8.150 nan 0.000 0.476 86 P HA -0.138 nan 4.420 nan 0.000 0.217 86 P C 1.195 178.455 177.300 -0.067 0.000 1.148 86 P CA 1.585 64.619 63.100 -0.110 0.000 0.828 86 P CB 0.365 31.928 31.700 -0.228 0.000 0.783 87 S N -1.716 113.956 115.700 -0.047 0.000 2.557 87 S HA 0.350 4.822 4.470 0.003 0.000 0.223 87 S C 0.869 175.475 174.600 0.010 0.000 0.969 87 S CA -0.307 57.880 58.200 -0.021 0.000 0.927 87 S CB -0.282 62.905 63.200 -0.022 0.000 0.806 87 S HN 0.131 nan 8.310 nan 0.000 0.489 88 A N 1.756 124.592 122.820 0.026 0.000 2.445 88 A HA 0.467 4.789 4.320 0.003 0.000 0.242 88 A C 0.383 178.001 177.584 0.057 0.000 1.075 88 A CA -0.235 51.836 52.037 0.056 0.000 0.777 88 A CB 0.189 19.232 19.000 0.071 0.000 1.013 88 A HN 0.271 nan 8.150 nan 0.000 0.493 89 S N 1.314 117.073 115.700 0.098 0.000 2.422 89 S HA 0.318 4.789 4.470 0.003 0.000 0.283 89 S C -0.274 174.405 174.600 0.131 0.000 1.163 89 S CA -0.293 57.959 58.200 0.086 0.000 1.054 89 S CB 0.107 63.411 63.200 0.173 0.000 0.967 89 S HN 0.537 nan 8.310 nan 0.000 0.499 90 L N 4.785 126.016 121.223 0.013 0.000 2.290 90 L HA 0.434 4.776 4.340 0.003 0.000 0.284 90 L C -1.210 175.643 176.870 -0.028 0.000 1.078 90 L CA -0.108 54.767 54.840 0.059 0.000 0.815 90 L CB 0.034 42.102 42.059 0.015 0.000 1.162 90 L HN 0.543 nan 8.230 nan 0.000 0.435 91 Y N 3.410 123.801 120.300 0.153 0.000 2.341 91 Y HA 0.656 5.207 4.550 0.002 0.000 0.338 91 Y C 0.301 176.283 175.900 0.137 0.000 0.965 91 Y CA -0.807 57.418 58.100 0.209 0.000 1.108 91 Y CB 1.797 40.468 38.460 0.351 0.000 1.180 91 Y HN 0.669 nan 8.280 nan 0.000 0.458 92 A N 3.518 126.461 122.820 0.206 0.000 2.252 92 A HA 0.641 4.962 4.320 0.003 0.000 0.309 92 A C -1.027 176.493 177.584 -0.107 0.000 1.285 92 A CA -0.530 51.548 52.037 0.068 0.000 0.900 92 A CB -0.029 19.021 19.000 0.082 0.000 1.157 92 A HN 0.534 nan 8.150 nan 0.000 0.536 93 V N 4.369 124.237 119.914 -0.076 0.000 2.266 93 V HA 0.216 4.337 4.120 0.003 0.000 0.271 93 V C 0.349 176.417 176.094 -0.043 0.000 1.032 93 V CA -0.609 61.602 62.300 -0.148 0.000 0.806 93 V CB 0.881 32.695 31.823 -0.016 0.000 1.052 93 V HN 0.888 nan 8.190 nan 0.000 0.449 94 K N 3.710 124.040 120.400 -0.116 0.000 2.338 94 K HA 0.309 4.630 4.320 0.003 0.000 0.290 94 K C 0.599 177.223 176.600 0.040 0.000 1.069 94 K CA -0.021 56.230 56.287 -0.060 0.000 0.941 94 K CB 1.057 33.463 32.500 -0.157 0.000 1.023 94 K HN 0.611 nan 8.250 nan 0.000 0.477 95 V N 2.414 122.399 119.914 0.118 0.000 3.502 95 V HA 0.294 4.415 4.120 0.003 0.000 0.288 95 V C -0.065 176.202 176.094 0.289 0.000 1.461 95 V CA -0.388 62.050 62.300 0.229 0.000 1.029 95 V CB -0.142 31.809 31.823 0.213 0.000 0.843 95 V HN 0.477 nan 8.190 nan 0.000 0.438 96 L N 1.369 122.700 121.223 0.180 0.000 2.342 96 L HA 0.906 5.248 4.340 0.003 0.000 0.271 96 L C 0.898 177.855 176.870 0.145 0.000 1.008 96 L CA -0.233 54.710 54.840 0.171 0.000 0.818 96 L CB 1.595 43.708 42.059 0.091 0.000 1.296 96 L HN 0.222 nan 8.230 nan 0.000 0.427 97 G N 0.208 109.111 108.800 0.171 0.000 2.510 97 G HA2 0.425 4.387 3.960 0.003 0.000 0.280 97 G HA3 0.425 4.387 3.960 0.003 0.000 0.280 97 G C 0.899 175.834 174.900 0.059 0.000 1.386 97 G CA 0.150 45.316 45.100 0.109 0.000 1.047 97 G HN 0.769 nan 8.290 nan 0.000 0.527 98 A N -0.348 122.496 122.820 0.040 0.000 1.972 98 A HA -0.061 4.260 4.320 0.003 0.000 0.219 98 A C 1.815 179.412 177.584 0.022 0.000 1.169 98 A CA 2.308 54.361 52.037 0.028 0.000 0.635 98 A CB -0.507 18.505 19.000 0.019 0.000 0.810 98 A HN 0.606 nan 8.150 nan 0.000 0.446 99 D N -2.488 117.924 120.400 0.019 0.000 2.349 99 D HA 0.295 4.937 4.640 0.003 0.000 0.224 99 D C 1.225 177.507 176.300 -0.030 0.000 1.029 99 D CA 0.919 54.917 54.000 -0.003 0.000 0.879 99 D CB -0.486 40.313 40.800 -0.002 0.000 0.906 99 D HN 0.704 nan 8.370 nan 0.000 0.528 100 G N 0.023 108.809 108.800 -0.024 0.000 2.205 100 G HA2 -0.295 3.667 3.960 0.003 0.000 0.261 100 G HA3 -0.295 3.667 3.960 0.003 0.000 0.261 100 G C 0.448 175.300 174.900 -0.081 0.000 0.980 100 G CA 0.514 45.569 45.100 -0.075 0.000 0.632 100 G HN 0.863 nan 8.290 nan 0.000 0.533 101 S N -0.386 115.283 115.700 -0.050 0.000 2.654 101 S HA 0.853 5.324 4.470 0.003 0.000 0.283 101 S C 0.205 174.771 174.600 -0.056 0.000 1.180 101 S CA 0.408 58.559 58.200 -0.083 0.000 1.021 101 S CB 2.444 65.587 63.200 -0.096 0.000 1.018 101 S HN 1.893 nan 8.310 nan 0.000 0.532 102 G N 0.732 109.419 108.800 -0.189 0.000 2.718 102 G HA2 0.535 4.496 3.960 0.003 0.000 0.295 102 G HA3 0.535 4.496 3.960 0.003 0.000 0.295 102 G C -1.692 172.827 174.900 -0.635 0.000 1.421 102 G CA -0.841 44.091 45.100 -0.280 0.000 0.902 102 G HN 0.603 nan 8.290 nan 0.000 0.501 103 Q N 0.191 119.289 119.800 -1.170 0.000 2.227 103 Q HA 0.310 4.652 4.340 0.003 0.000 0.245 103 Q C 0.382 175.990 176.000 -0.654 0.000 0.926 103 Q CA -0.797 54.414 55.803 -0.986 0.000 0.895 103 Q CB 1.497 29.466 28.738 -1.282 0.000 1.230 103 Q HN 0.632 nan 8.270 nan 0.000 0.450 104 Y N 1.155 121.287 120.300 -0.280 0.000 2.165 104 Y HA -0.299 4.252 4.550 0.002 0.000 0.286 104 Y C 2.537 178.400 175.900 -0.062 0.000 1.155 104 Y CA 2.124 60.148 58.100 -0.127 0.000 1.164 104 Y CB -0.331 38.071 38.460 -0.096 0.000 0.978 104 Y HN 0.720 nan 8.280 nan 0.000 0.513 105 S N -1.137 114.598 115.700 0.059 0.000 2.370 105 S HA -0.236 4.236 4.470 0.003 0.000 0.226 105 S C 1.750 176.484 174.600 0.224 0.000 1.033 105 S CA 1.394 59.670 58.200 0.127 0.000 1.011 105 S CB -1.025 62.261 63.200 0.143 0.000 0.852 105 S HN 0.486 nan 8.310 nan 0.000 0.457 106 W N 1.809 123.115 121.300 0.009 0.000 2.355 106 W HA 0.212 4.873 4.660 0.001 0.000 0.309 106 W C 2.312 178.800 176.519 -0.051 0.000 1.206 106 W CA -0.610 56.740 57.345 0.008 0.000 1.284 106 W CB -1.385 28.092 29.460 0.030 0.000 1.145 106 W HN 0.319 nan 8.180 nan 0.000 0.502 107 I N -0.141 120.533 120.570 0.173 0.000 2.226 107 I HA -0.295 3.877 4.170 0.003 0.000 0.245 107 I C 2.266 178.418 176.117 0.058 0.000 1.100 107 I CA 1.402 62.756 61.300 0.090 0.000 1.374 107 I CB -0.709 37.312 38.000 0.036 0.000 1.057 107 I HN -0.178 nan 8.210 nan 0.000 0.413 108 I N 0.772 121.389 120.570 0.078 0.000 2.315 108 I HA -0.264 3.908 4.170 0.003 0.000 0.248 108 I C 2.133 178.218 176.117 -0.053 0.000 1.117 108 I CA 1.147 62.475 61.300 0.047 0.000 1.404 108 I CB -0.475 37.569 38.000 0.074 0.000 1.071 108 I HN 0.276 nan 8.210 nan 0.000 0.419 109 N N 1.057 119.679 118.700 -0.131 0.000 2.166 109 N HA -0.113 4.629 4.740 0.003 0.000 0.186 109 N C 1.896 176.971 175.510 -0.726 0.000 1.019 109 N CA 1.529 54.350 53.050 -0.381 0.000 0.856 109 N CB -0.625 37.612 38.487 -0.416 0.000 0.993 109 N HN 0.412 nan 8.380 nan 0.000 0.426 110 G N 0.651 109.098 108.800 -0.588 0.000 2.403 110 G HA2 -0.107 3.855 3.960 0.003 0.000 0.216 110 G HA3 -0.107 3.855 3.960 0.003 0.000 0.216 110 G C 1.643 176.552 174.900 0.015 0.000 1.154 110 G CA 0.215 45.116 45.100 -0.332 0.000 0.784 110 G HN 0.256 nan 8.290 nan 0.000 0.538 111 I N 0.560 121.134 120.570 0.007 0.000 2.226 111 I HA -0.111 4.061 4.170 0.003 0.000 0.245 111 I C 2.696 178.842 176.117 0.049 0.000 1.100 111 I CA 0.906 62.244 61.300 0.063 0.000 1.374 111 I CB -0.095 37.938 38.000 0.056 0.000 1.057 111 I HN 0.083 nan 8.210 nan 0.000 0.413 112 E N 0.035 120.236 120.200 0.000 0.000 2.077 112 E HA -0.279 4.072 4.350 0.003 0.000 0.193 112 E C 1.798 178.415 176.600 0.028 0.000 0.989 112 E CA 1.467 57.865 56.400 -0.003 0.000 0.800 112 E CB -0.422 29.264 29.700 -0.025 0.000 0.746 112 E HN 0.628 nan 8.360 nan 0.000 0.452 113 W N 1.722 122.970 121.300 -0.087 0.000 2.335 113 W HA -0.216 4.445 4.660 0.002 0.000 0.311 113 W C 2.457 178.987 176.519 0.020 0.000 1.213 113 W CA 2.587 59.950 57.345 0.030 0.000 1.274 113 W CB -0.359 29.211 29.460 0.183 0.000 1.148 113 W HN 0.056 nan 8.180 nan 0.000 0.498 114 A N 0.381 123.333 122.820 0.220 0.000 1.940 114 A HA -0.199 4.123 4.320 0.003 0.000 0.219 114 A C 1.977 179.464 177.584 -0.163 0.000 1.176 114 A CA 2.077 54.124 52.037 0.017 0.000 0.631 114 A CB -1.018 18.099 19.000 0.195 0.000 0.814 114 A HN 0.442 nan 8.150 nan 0.000 0.446 115 I N -0.347 120.166 120.570 -0.095 0.000 2.202 115 I HA -0.253 3.918 4.170 0.003 0.000 0.242 115 I C 2.922 178.943 176.117 -0.160 0.000 1.091 115 I CA 1.138 62.378 61.300 -0.100 0.000 1.368 115 I CB -0.335 37.633 38.000 -0.053 0.000 1.058 115 I HN 0.332 nan 8.210 nan 0.000 0.410 116 A N 0.260 122.963 122.820 -0.195 0.000 2.015 116 A HA -0.133 4.189 4.320 0.003 0.000 0.219 116 A C 1.803 179.202 177.584 -0.308 0.000 1.163 116 A CA 1.422 53.331 52.037 -0.213 0.000 0.646 116 A CB -0.571 18.323 19.000 -0.176 0.000 0.806 116 A HN 0.487 nan 8.150 nan 0.000 0.448 117 N N 0.082 118.477 118.700 -0.509 0.000 2.268 117 N HA 0.023 4.765 4.740 0.003 0.000 0.204 117 N C -0.872 174.384 175.510 -0.423 0.000 1.124 117 N CA 0.138 52.845 53.050 -0.572 0.000 0.838 117 N CB -0.091 37.758 38.487 -1.064 0.000 0.994 117 N HN 0.543 nan 8.380 nan 0.000 0.489 118 N N 0.996 119.520 118.700 -0.294 0.000 2.671 118 N HA -0.151 4.590 4.740 0.003 0.000 0.261 118 N C -0.739 174.659 175.510 -0.186 0.000 1.053 118 N CA 0.371 53.306 53.050 -0.191 0.000 0.732 118 N CB -0.452 37.957 38.487 -0.130 0.000 0.887 118 N HN 0.182 nan 8.380 nan 0.000 0.546 119 M N 0.670 120.157 119.600 -0.188 0.000 2.200 119 M HA 0.074 4.556 4.480 0.003 0.000 0.355 119 M C 1.227 177.502 176.300 -0.041 0.000 1.283 119 M CA 0.283 55.508 55.300 -0.125 0.000 1.124 119 M CB 0.594 33.155 32.600 -0.064 0.000 1.625 119 M HN 0.210 nan 8.290 nan 0.000 0.463 120 D N 1.679 122.076 120.400 -0.005 0.000 2.194 120 D HA 0.029 4.671 4.640 0.003 0.000 0.204 120 D C 0.065 176.392 176.300 0.046 0.000 0.964 120 D CA 1.122 55.137 54.000 0.026 0.000 0.846 120 D CB 0.686 41.512 40.800 0.044 0.000 0.962 120 D HN 0.288 nan 8.370 nan 0.000 0.490 121 V N 1.681 121.629 119.914 0.058 0.000 2.623 121 V HA 0.336 4.457 4.120 0.003 0.000 0.304 121 V C -0.293 175.854 176.094 0.087 0.000 1.054 121 V CA -0.672 61.672 62.300 0.074 0.000 0.882 121 V CB 2.803 34.677 31.823 0.084 0.000 1.002 121 V HN -0.096 nan 8.190 nan 0.000 0.424 122 I N 3.805 124.427 120.570 0.087 0.000 2.378 122 I HA 0.441 4.613 4.170 0.003 0.000 0.291 122 I C -0.342 175.835 176.117 0.101 0.000 0.992 122 I CA -0.370 60.992 61.300 0.103 0.000 1.154 122 I CB 1.818 39.877 38.000 0.098 0.000 1.315 122 I HN 0.704 nan 8.210 nan 0.000 0.448 123 N N 7.249 126.014 118.700 0.107 0.000 2.407 123 N HA 0.509 5.251 4.740 0.003 0.000 0.277 123 N C -1.209 174.363 175.510 0.102 0.000 0.995 123 N CA -0.504 52.604 53.050 0.096 0.000 0.903 123 N CB 1.155 39.692 38.487 0.084 0.000 1.218 123 N HN 0.494 nan 8.380 nan 0.000 0.487 124 M N 2.555 122.217 119.600 0.103 0.000 2.065 124 M HA 0.218 4.699 4.480 0.003 0.000 0.308 124 M C -0.515 175.853 176.300 0.112 0.000 0.939 124 M CA -0.437 54.929 55.300 0.111 0.000 0.890 124 M CB 1.359 34.029 32.600 0.116 0.000 1.383 124 M HN 0.422 nan 8.290 nan 0.000 0.381 125 S N 4.270 120.048 115.700 0.129 0.000 3.983 125 S HA 0.423 4.895 4.470 0.003 0.000 0.194 125 S C -0.421 174.298 174.600 0.198 0.000 1.464 125 S CA -0.451 57.845 58.200 0.160 0.000 1.021 125 S CB -0.892 62.400 63.200 0.152 0.000 1.424 125 S HN 0.558 nan 8.310 nan 0.000 0.473 126 L N -2.365 118.929 121.223 0.119 0.000 2.892 126 L HA 1.077 5.418 4.340 0.003 0.000 0.269 126 L C -0.399 176.509 176.870 0.063 0.000 1.058 126 L CA -0.786 54.094 54.840 0.066 0.000 0.923 126 L CB 0.792 42.880 42.059 0.048 0.000 1.518 126 L HN 0.171 nan 8.230 nan 0.000 0.402 127 G N -2.030 106.796 108.800 0.042 0.000 2.328 127 G HA2 0.681 4.643 3.960 0.003 0.000 0.295 127 G HA3 0.681 4.643 3.960 0.003 0.000 0.295 127 G C -1.363 173.596 174.900 0.098 0.000 1.413 127 G CA 0.026 45.183 45.100 0.096 0.000 0.817 127 G HN 1.365 nan 8.290 nan 0.000 0.546 128 G N -1.322 107.595 108.800 0.196 0.000 2.695 128 G HA2 0.705 4.667 3.960 0.003 0.000 0.290 128 G HA3 0.705 4.667 3.960 0.003 0.000 0.290 128 G C -2.243 172.780 174.900 0.206 0.000 1.410 128 G CA -0.821 44.392 45.100 0.189 0.000 0.844 128 G HN 0.427 nan 8.290 nan 0.000 0.478 129 P HA 0.114 nan 4.420 nan 0.000 0.225 129 P C 0.439 177.839 177.300 0.167 0.000 1.156 129 P CA 0.718 63.905 63.100 0.145 0.000 0.787 129 P CB 0.407 32.148 31.700 0.068 0.000 0.802 130 S N -0.966 114.710 115.700 -0.040 0.000 2.536 130 S HA 0.688 5.160 4.470 0.003 0.000 0.298 130 S C 0.186 174.265 174.600 -0.868 0.000 1.083 130 S CA -0.688 57.269 58.200 -0.405 0.000 0.995 130 S CB 2.037 65.091 63.200 -0.242 0.000 1.058 130 S HN 0.068 nan 8.310 nan 0.000 0.488 131 G N 0.861 108.896 108.800 -1.275 0.000 2.568 131 G HA2 0.708 4.669 3.960 0.003 0.000 0.313 131 G HA3 0.708 4.669 3.960 0.003 0.000 0.313 131 G C -0.619 173.971 174.900 -0.515 0.000 1.227 131 G CA -0.713 43.790 45.100 -0.996 0.000 0.979 131 G HN 0.838 nan 8.290 nan 0.000 0.486 132 S N -1.297 114.204 115.700 -0.331 0.000 2.671 132 S HA 0.683 5.155 4.470 0.003 0.000 0.299 132 S C 1.225 175.757 174.600 -0.114 0.000 1.116 132 S CA 0.142 58.210 58.200 -0.221 0.000 0.912 132 S CB 1.597 64.648 63.200 -0.248 0.000 1.130 132 S HN 1.342 nan 8.310 nan 0.000 0.501 133 A N 0.880 123.641 122.820 -0.097 0.000 1.898 133 A HA 0.246 4.567 4.320 0.003 0.000 0.216 133 A C 2.265 179.793 177.584 -0.093 0.000 1.181 133 A CA 1.746 53.732 52.037 -0.085 0.000 0.620 133 A CB -1.604 17.357 19.000 -0.065 0.000 0.819 133 A HN 1.402 nan 8.150 nan 0.000 0.442 134 A N -0.750 122.025 122.820 -0.075 0.000 1.969 134 A HA 0.034 4.355 4.320 0.003 0.000 0.218 134 A C 2.090 179.648 177.584 -0.044 0.000 1.169 134 A CA 1.617 53.623 52.037 -0.052 0.000 0.635 134 A CB -0.464 18.519 19.000 -0.028 0.000 0.810 134 A HN 0.664 nan 8.150 nan 0.000 0.445 135 L N -0.326 120.869 121.223 -0.047 0.000 2.131 135 L HA 0.019 4.360 4.340 0.003 0.000 0.206 135 L C 2.186 179.036 176.870 -0.033 0.000 1.087 135 L CA 2.349 57.205 54.840 0.028 0.000 0.767 135 L CB -0.411 41.678 42.059 0.050 0.000 0.917 135 L HN 0.411 nan 8.230 nan 0.000 0.441 136 K N -0.525 119.729 120.400 -0.243 0.000 2.062 136 K HA -0.098 4.223 4.320 0.003 0.000 0.205 136 K C 2.004 178.405 176.600 -0.332 0.000 1.051 136 K CA 1.149 57.031 56.287 -0.675 0.000 0.941 136 K CB -0.191 31.842 32.500 -0.778 0.000 0.719 136 K HN 0.401 nan 8.250 nan 0.000 0.440 137 A N 1.232 123.938 122.820 -0.189 0.000 1.877 137 A HA -0.128 4.193 4.320 0.003 0.000 0.216 137 A C 2.345 179.882 177.584 -0.079 0.000 1.186 137 A CA 1.961 53.929 52.037 -0.115 0.000 0.620 137 A CB -0.874 18.079 19.000 -0.079 0.000 0.822 137 A HN 0.492 nan 8.150 nan 0.000 0.443 138 A N -0.077 122.711 122.820 -0.053 0.000 1.877 138 A HA -0.030 4.292 4.320 0.003 0.000 0.216 138 A C 2.367 179.946 177.584 -0.008 0.000 1.186 138 A CA 2.447 54.474 52.037 -0.017 0.000 0.620 138 A CB -1.317 17.691 19.000 0.012 0.000 0.822 138 A HN 1.195 nan 8.150 nan 0.000 0.443 139 V N -1.994 117.915 119.914 -0.007 0.000 2.515 139 V HA -0.165 3.957 4.120 0.003 0.000 0.250 139 V C 1.704 177.791 176.094 -0.012 0.000 1.058 139 V CA 2.406 64.718 62.300 0.019 0.000 1.064 139 V CB -0.882 30.994 31.823 0.088 0.000 0.675 139 V HN 0.369 nan 8.190 nan 0.000 0.461 140 D N 0.588 120.950 120.400 -0.063 0.000 2.149 140 D HA -0.104 4.537 4.640 0.003 0.000 0.201 140 D C 2.113 178.391 176.300 -0.036 0.000 0.972 140 D CA 1.712 55.677 54.000 -0.058 0.000 0.835 140 D CB -0.201 40.543 40.800 -0.093 0.000 0.966 140 D HN 0.575 nan 8.370 nan 0.000 0.476 141 K N 0.645 121.024 120.400 -0.036 0.000 2.097 141 K HA -0.073 4.249 4.320 0.003 0.000 0.205 141 K C 1.950 178.540 176.600 -0.017 0.000 1.050 141 K CA 1.121 57.392 56.287 -0.027 0.000 0.938 141 K CB 0.040 32.524 32.500 -0.027 0.000 0.718 141 K HN 0.007 nan 8.250 nan 0.000 0.442 142 A N 0.599 123.415 122.820 -0.008 0.000 1.898 142 A HA -0.098 4.224 4.320 0.003 0.000 0.216 142 A C 2.199 179.785 177.584 0.003 0.000 1.181 142 A CA 1.546 53.584 52.037 0.000 0.000 0.620 142 A CB -0.571 18.439 19.000 0.018 0.000 0.819 142 A HN 0.165 nan 8.150 nan 0.000 0.442 143 V N -0.173 119.745 119.914 0.005 0.000 2.427 143 V HA -0.203 3.919 4.120 0.003 0.000 0.248 143 V C 2.963 179.056 176.094 -0.001 0.000 1.051 143 V CA 1.790 64.094 62.300 0.007 0.000 1.048 143 V CB -1.121 30.707 31.823 0.010 0.000 0.666 143 V HN 0.596 nan 8.190 nan 0.000 0.456 144 A N -0.604 122.210 122.820 -0.009 0.000 2.067 144 A HA -0.114 4.208 4.320 0.003 0.000 0.219 144 A C 2.257 179.835 177.584 -0.010 0.000 1.158 144 A CA 1.714 53.744 52.037 -0.012 0.000 0.661 144 A CB -0.356 18.634 19.000 -0.017 0.000 0.801 144 A HN 0.505 nan 8.150 nan 0.000 0.452 145 S N -1.505 114.188 115.700 -0.011 0.000 2.575 145 S HA 0.373 4.844 4.470 0.003 0.000 0.215 145 S C 1.328 175.924 174.600 -0.007 0.000 0.966 145 S CA 0.674 58.866 58.200 -0.013 0.000 0.911 145 S CB 0.141 63.328 63.200 -0.021 0.000 0.780 145 S HN 1.530 nan 8.310 nan 0.000 0.514 146 G N 0.995 109.797 108.800 0.002 0.000 2.157 146 G HA2 -0.234 3.727 3.960 0.003 0.000 0.239 146 G HA3 -0.234 3.727 3.960 0.003 0.000 0.239 146 G C 0.053 174.965 174.900 0.020 0.000 0.982 146 G CA -0.054 45.053 45.100 0.013 0.000 0.650 146 G HN 0.408 nan 8.290 nan 0.000 0.527 147 V N 1.110 121.033 119.914 0.015 0.000 2.546 147 V HA 0.504 4.625 4.120 0.003 0.000 0.284 147 V C 1.002 177.119 176.094 0.037 0.000 1.050 147 V CA -0.705 61.609 62.300 0.024 0.000 0.981 147 V CB 1.826 33.659 31.823 0.016 0.000 0.990 147 V HN 0.242 nan 8.190 nan 0.000 0.474 148 V N 5.942 125.886 119.914 0.050 0.000 2.408 148 V HA 0.218 4.340 4.120 0.003 0.000 0.267 148 V C 0.103 176.234 176.094 0.062 0.000 1.047 148 V CA -0.245 62.090 62.300 0.058 0.000 0.937 148 V CB 1.230 33.095 31.823 0.070 0.000 0.999 148 V HN 0.625 nan 8.190 nan 0.000 0.472 149 V N 6.382 126.333 119.914 0.062 0.000 2.370 149 V HA 0.483 4.604 4.120 0.003 0.000 0.279 149 V C -0.053 176.086 176.094 0.075 0.000 1.029 149 V CA -0.465 61.878 62.300 0.072 0.000 0.870 149 V CB 1.659 33.527 31.823 0.075 0.000 0.984 149 V HN 0.599 nan 8.190 nan 0.000 0.451 150 V N 3.693 123.655 119.914 0.080 0.000 2.604 150 V HA 0.946 5.068 4.120 0.003 0.000 0.305 150 V C 0.123 176.266 176.094 0.082 0.000 1.043 150 V CA -0.407 61.939 62.300 0.077 0.000 0.888 150 V CB 1.704 33.574 31.823 0.077 0.000 0.995 150 V HN 1.048 nan 8.190 nan 0.000 0.429 151 A N 3.015 125.879 122.820 0.073 0.000 2.515 151 A HA 0.932 5.254 4.320 0.003 0.000 0.298 151 A C -0.233 177.387 177.584 0.060 0.000 1.059 151 A CA -0.309 51.773 52.037 0.075 0.000 0.698 151 A CB 1.636 20.684 19.000 0.080 0.000 1.289 151 A HN 1.510 nan 8.150 nan 0.000 0.404 152 A N 0.696 123.557 122.820 0.068 0.000 2.488 152 A HA 0.527 4.849 4.320 0.003 0.000 0.249 152 A C 1.398 178.998 177.584 0.027 0.000 1.083 152 A CA 0.394 52.468 52.037 0.063 0.000 0.768 152 A CB -0.056 18.994 19.000 0.084 0.000 1.017 152 A HN 2.194 nan 8.150 nan 0.000 0.496 153 A N 2.448 125.272 122.820 0.007 0.000 1.933 153 A HA 0.415 4.737 4.320 0.003 0.000 0.218 153 A C 1.490 179.050 177.584 -0.040 0.000 1.175 153 A CA 1.896 53.907 52.037 -0.043 0.000 0.628 153 A CB -0.755 18.205 19.000 -0.067 0.000 0.814 153 A HN 2.793 nan 8.150 nan 0.000 0.444 154 G N -2.266 106.538 108.800 0.008 0.000 2.357 154 G HA2 0.133 4.094 3.960 0.003 0.000 0.643 154 G HA3 0.133 4.094 3.960 0.003 0.000 0.643 154 G C -0.910 174.029 174.900 0.066 0.000 1.358 154 G CA -0.206 44.905 45.100 0.017 0.000 0.986 154 G HN 0.195 nan 8.290 nan 0.000 0.620 155 N N 0.424 119.167 118.700 0.072 0.000 2.467 155 N HA 0.191 4.933 4.740 0.003 0.000 0.278 155 N C 0.686 176.263 175.510 0.113 0.000 1.306 155 N CA -0.234 52.908 53.050 0.154 0.000 0.905 155 N CB 1.087 39.604 38.487 0.050 0.000 1.236 155 N HN 0.537 nan 8.380 nan 0.000 0.509 156 E N 0.094 120.332 120.200 0.062 0.000 2.479 156 E HA 0.138 4.490 4.350 0.003 0.000 0.193 156 E C 1.414 178.039 176.600 0.043 0.000 1.049 156 E CA -0.067 56.356 56.400 0.038 0.000 0.870 156 E CB 0.191 29.895 29.700 0.007 0.000 0.944 156 E HN 0.431 nan 8.360 nan 0.000 0.492 157 G N 1.711 110.540 108.800 0.049 0.000 2.564 157 G HA2 -0.321 3.640 3.960 0.003 0.000 0.273 157 G HA3 -0.321 3.640 3.960 0.003 0.000 0.273 157 G C 0.305 175.228 174.900 0.039 0.000 1.242 157 G CA 0.501 45.626 45.100 0.041 0.000 0.951 157 G HN 0.346 nan 8.290 nan 0.000 0.564 158 T N -3.132 111.467 114.554 0.076 0.000 2.934 158 T HA 0.669 5.020 4.350 0.003 0.000 0.283 158 T C 0.396 175.147 174.700 0.084 0.000 1.005 158 T CA 0.590 62.759 62.100 0.116 0.000 1.041 158 T CB 1.993 70.971 68.868 0.184 0.000 1.042 158 T HN 1.816 nan 8.240 nan 0.000 0.505 159 S N 0.612 116.367 115.700 0.093 0.000 2.569 159 S HA 0.554 5.026 4.470 0.003 0.000 0.215 159 S C 0.852 175.494 174.600 0.069 0.000 1.096 159 S CA 0.355 58.594 58.200 0.066 0.000 1.183 159 S CB -1.085 62.144 63.200 0.048 0.000 1.324 159 S HN 1.730 nan 8.310 nan 0.000 0.421 160 G N 2.120 110.965 108.800 0.074 0.000 2.972 160 G HA2 -0.294 3.667 3.960 0.003 0.000 0.265 160 G HA3 -0.294 3.667 3.960 0.003 0.000 0.265 160 G C 0.763 175.692 174.900 0.049 0.000 1.506 160 G CA 0.632 45.763 45.100 0.052 0.000 1.016 160 G HN 1.619 nan 8.290 nan 0.000 0.563 161 S N -0.039 115.680 115.700 0.033 0.000 2.666 161 S HA 0.606 5.078 4.470 0.003 0.000 0.239 161 S C 0.786 175.439 174.600 0.088 0.000 1.031 161 S CA 1.084 59.269 58.200 -0.025 0.000 1.015 161 S CB 0.240 63.406 63.200 -0.057 0.000 0.981 161 S HN 2.076 nan 8.310 nan 0.000 0.547 162 S N 1.004 116.803 115.700 0.165 0.000 2.745 162 S HA 0.703 5.175 4.470 0.003 0.000 0.292 162 S C -0.048 174.675 174.600 0.205 0.000 1.133 162 S CA -0.558 57.759 58.200 0.195 0.000 0.998 162 S CB 1.300 64.551 63.200 0.084 0.000 1.087 162 S HN 0.212 nan 8.310 nan 0.000 0.551 163 S N 0.035 115.762 115.700 0.045 0.000 2.548 163 S HA 0.431 4.902 4.470 0.003 0.000 0.277 163 S C 0.782 175.312 174.600 -0.117 0.000 1.315 163 S CA -0.020 58.093 58.200 -0.146 0.000 1.050 163 S CB 0.084 63.177 63.200 -0.178 0.000 0.918 163 S HN 0.975 nan 8.310 nan 0.000 0.497 164 T N 1.102 115.556 114.554 -0.166 0.000 3.170 164 T HA 0.274 4.626 4.350 0.003 0.000 0.288 164 T C 0.030 174.646 174.700 -0.141 0.000 0.992 164 T CA -0.320 61.713 62.100 -0.111 0.000 0.909 164 T CB -0.224 68.604 68.868 -0.066 0.000 1.133 164 T HN 0.321 nan 8.240 nan 0.000 0.530 165 V N 2.289 122.075 119.914 -0.213 0.000 2.572 165 V HA 0.577 4.698 4.120 0.003 0.000 0.291 165 V C 1.339 177.276 176.094 -0.261 0.000 1.039 165 V CA -0.080 62.083 62.300 -0.228 0.000 1.055 165 V CB 0.734 32.391 31.823 -0.278 0.000 0.969 165 V HN 0.630 nan 8.190 nan 0.000 0.482 166 G N 3.173 111.859 108.800 -0.190 0.000 2.537 166 G HA2 0.520 4.482 3.960 0.003 0.000 0.297 166 G HA3 0.520 4.482 3.960 0.003 0.000 0.297 166 G C -1.326 173.417 174.900 -0.263 0.000 1.310 166 G CA -0.456 44.551 45.100 -0.154 0.000 1.027 166 G HN 0.515 nan 8.290 nan 0.000 0.505 167 Y N -0.465 119.756 120.300 -0.133 0.000 2.420 167 Y HA 0.371 4.923 4.550 0.003 0.000 0.334 167 Y C -1.173 174.722 175.900 -0.009 0.000 1.094 167 Y CA -2.212 55.763 58.100 -0.208 0.000 1.126 167 Y CB 2.238 40.507 38.460 -0.318 0.000 1.217 167 Y HN 0.310 nan 8.280 nan 0.000 0.462 168 P HA -0.018 nan 4.420 nan 0.000 0.245 168 P C 0.792 178.110 177.300 0.029 0.000 1.212 168 P CA 0.948 64.149 63.100 0.169 0.000 0.774 168 P CB 0.083 31.985 31.700 0.336 0.000 0.999 169 A N 1.368 124.168 122.820 -0.034 0.000 1.978 169 A HA -0.208 4.114 4.320 0.003 0.000 0.220 169 A C 2.363 179.850 177.584 -0.161 0.000 1.170 169 A CA 1.770 53.767 52.037 -0.066 0.000 0.636 169 A CB -1.166 17.794 19.000 -0.066 0.000 0.810 169 A HN 0.175 nan 8.150 nan 0.000 0.448 170 K N -1.600 118.569 120.400 -0.386 0.000 2.209 170 K HA -0.119 4.203 4.320 0.003 0.000 0.204 170 K C -0.443 175.996 176.600 -0.268 0.000 1.048 170 K CA 0.351 56.345 56.287 -0.489 0.000 0.940 170 K CB -0.224 31.679 32.500 -0.995 0.000 0.729 170 K HN 0.439 nan 8.250 nan 0.000 0.451 171 Y N 1.243 121.504 120.300 -0.064 0.000 2.620 171 Y HA 0.037 4.589 4.550 0.002 0.000 0.330 171 Y C -1.604 174.288 175.900 -0.013 0.000 1.186 171 Y CA -2.340 55.761 58.100 0.002 0.000 1.467 171 Y CB 0.233 38.724 38.460 0.051 0.000 1.262 171 Y HN 0.089 nan 8.280 nan 0.000 0.550 172 P HA -0.205 nan 4.420 nan 0.000 0.220 172 P C 1.288 178.627 177.300 0.065 0.000 1.144 172 P CA 2.204 65.351 63.100 0.077 0.000 0.800 172 P CB 0.207 31.942 31.700 0.058 0.000 0.772 173 S N -2.432 113.317 115.700 0.082 0.000 2.470 173 S HA 0.031 4.503 4.470 0.003 0.000 0.225 173 S C 0.790 175.430 174.600 0.067 0.000 1.006 173 S CA 0.071 58.304 58.200 0.056 0.000 0.934 173 S CB -0.782 62.437 63.200 0.032 0.000 0.778 173 S HN -0.121 nan 8.310 nan 0.000 0.517 174 V N 2.871 122.843 119.914 0.097 0.000 2.439 174 V HA 0.390 4.511 4.120 0.003 0.000 0.282 174 V C 0.095 176.223 176.094 0.057 0.000 1.039 174 V CA -0.893 61.460 62.300 0.089 0.000 0.913 174 V CB 1.116 33.015 31.823 0.127 0.000 0.983 174 V HN 0.398 nan 8.190 nan 0.000 0.460 175 I N 4.335 124.935 120.570 0.050 0.000 2.505 175 I HA 0.302 4.473 4.170 0.003 0.000 0.287 175 I C 0.846 176.980 176.117 0.029 0.000 1.104 175 I CA 0.332 61.654 61.300 0.037 0.000 1.387 175 I CB 0.758 38.785 38.000 0.045 0.000 1.404 175 I HN 0.732 nan 8.210 nan 0.000 0.528 176 A N 7.352 130.175 122.820 0.004 0.000 2.289 176 A HA 0.625 4.946 4.320 0.003 0.000 0.298 176 A C -0.350 177.231 177.584 -0.006 0.000 1.208 176 A CA -0.412 51.615 52.037 -0.016 0.000 0.845 176 A CB 0.610 19.572 19.000 -0.064 0.000 1.125 176 A HN 0.492 nan 8.150 nan 0.000 0.517 177 V N 2.737 122.657 119.914 0.011 0.000 2.417 177 V HA 0.689 4.810 4.120 0.003 0.000 0.291 177 V C 0.894 176.999 176.094 0.019 0.000 1.024 177 V CA -0.048 62.268 62.300 0.027 0.000 0.861 177 V CB 1.387 33.246 31.823 0.060 0.000 0.985 177 V HN 1.115 nan 8.190 nan 0.000 0.436 178 G N 2.460 111.262 108.800 0.003 0.000 2.601 178 G HA2 0.789 4.751 3.960 0.003 0.000 0.317 178 G HA3 0.789 4.751 3.960 0.003 0.000 0.317 178 G C -0.722 174.184 174.900 0.010 0.000 1.246 178 G CA -0.358 44.732 45.100 -0.017 0.000 1.012 178 G HN 1.088 nan 8.290 nan 0.000 0.494 179 A N -0.897 121.913 122.820 -0.017 0.000 2.350 179 A HA 0.792 5.114 4.320 0.003 0.000 0.324 179 A C -0.218 177.328 177.584 -0.063 0.000 1.118 179 A CA -0.457 51.585 52.037 0.008 0.000 0.783 179 A CB 1.544 20.618 19.000 0.123 0.000 1.236 179 A HN 1.854 nan 8.150 nan 0.000 0.457 180 V N -0.144 119.774 119.914 0.007 0.000 3.001 180 V HA 0.807 4.929 4.120 0.003 0.000 0.314 180 V C -0.458 175.688 176.094 0.086 0.000 1.099 180 V CA -0.798 61.517 62.300 0.025 0.000 0.989 180 V CB 1.681 33.553 31.823 0.082 0.000 1.040 180 V HN 0.966 nan 8.190 nan 0.000 0.434 181 D N 1.180 121.626 120.400 0.077 0.000 2.507 181 D HA 0.338 4.980 4.640 0.003 0.000 0.280 181 D C 1.313 177.674 176.300 0.102 0.000 1.219 181 D CA 0.170 54.235 54.000 0.109 0.000 1.085 181 D CB 0.248 41.064 40.800 0.027 0.000 1.134 181 D HN 0.561 nan 8.370 nan 0.000 0.583 182 S N -0.903 114.720 115.700 -0.128 0.000 2.399 182 S HA -0.166 4.306 4.470 0.003 0.000 0.231 182 S C 1.693 176.251 174.600 -0.071 0.000 1.022 182 S CA 0.994 59.039 58.200 -0.258 0.000 0.983 182 S CB -0.830 61.973 63.200 -0.662 0.000 0.803 182 S HN 0.601 nan 8.310 nan 0.000 0.480 183 S N 1.333 117.001 115.700 -0.053 0.000 2.631 183 S HA 0.188 4.659 4.470 0.003 0.000 0.217 183 S C 0.417 175.025 174.600 0.013 0.000 0.958 183 S CA -0.139 58.049 58.200 -0.020 0.000 0.920 183 S CB -0.460 62.725 63.200 -0.026 0.000 0.776 183 S HN 0.350 nan 8.310 nan 0.000 0.517 184 N N 0.601 119.325 118.700 0.040 0.000 2.850 184 N HA -0.115 4.627 4.740 0.003 0.000 0.249 184 N C -1.006 174.570 175.510 0.110 0.000 1.060 184 N CA 0.968 54.057 53.050 0.065 0.000 0.825 184 N CB -1.195 37.312 38.487 0.032 0.000 1.132 184 N HN 0.538 nan 8.380 nan 0.000 0.564 185 Q N 0.659 120.516 119.800 0.095 0.000 2.235 185 Q HA 0.241 4.583 4.340 0.003 0.000 0.250 185 Q C 0.744 176.793 176.000 0.081 0.000 0.909 185 Q CA -0.419 55.464 55.803 0.134 0.000 0.910 185 Q CB 1.656 30.428 28.738 0.057 0.000 1.223 185 Q HN 0.274 nan 8.270 nan 0.000 0.432 186 R N 0.807 121.328 120.500 0.036 0.000 2.585 186 R HA 0.225 4.567 4.340 0.003 0.000 0.275 186 R C -0.584 175.576 176.300 -0.233 0.000 1.018 186 R CA 0.074 56.025 56.100 -0.248 0.000 1.072 186 R CB 0.403 30.352 30.300 -0.585 0.000 0.953 186 R HN 0.652 nan 8.270 nan 0.000 0.419 187 A N 3.206 125.816 122.820 -0.351 0.000 2.363 187 A HA 0.150 4.471 4.320 0.003 0.000 0.270 187 A C 1.308 178.524 177.584 -0.614 0.000 1.121 187 A CA 0.053 51.762 52.037 -0.546 0.000 0.800 187 A CB 0.716 19.140 19.000 -0.961 0.000 1.052 187 A HN 1.020 nan 8.150 nan 0.000 0.493 188 S N 1.956 117.412 115.700 -0.407 0.000 2.402 188 S HA -0.258 4.214 4.470 0.003 0.000 0.233 188 S C 1.330 175.821 174.600 -0.183 0.000 1.030 188 S CA 1.986 60.054 58.200 -0.220 0.000 1.003 188 S CB -0.882 62.276 63.200 -0.070 0.000 0.813 188 S HN 1.143 nan 8.310 nan 0.000 0.477 189 F N 1.899 121.847 119.950 -0.004 0.000 2.558 189 F HA 0.428 4.957 4.527 0.003 0.000 0.298 189 F C 1.083 176.871 175.800 -0.020 0.000 1.119 189 F CA -0.426 57.569 58.000 -0.009 0.000 1.451 189 F CB -1.197 37.798 39.000 -0.008 0.000 1.091 189 F HN 0.097 nan 8.300 nan 0.000 0.563 190 S N 1.197 116.731 115.700 -0.278 0.000 2.546 190 S HA 0.114 4.585 4.470 0.003 0.000 0.290 190 S C 0.549 175.109 174.600 -0.066 0.000 1.290 190 S CA -0.387 57.746 58.200 -0.112 0.000 1.069 190 S CB 0.045 63.098 63.200 -0.244 0.000 0.846 190 S HN 0.387 nan 8.310 nan 0.000 0.495 191 S N 2.340 118.014 115.700 -0.044 0.000 2.585 191 S HA 0.436 4.908 4.470 0.003 0.000 0.273 191 S C -0.013 174.463 174.600 -0.207 0.000 1.339 191 S CA -0.423 57.717 58.200 -0.100 0.000 1.028 191 S CB 0.846 63.990 63.200 -0.092 0.000 0.906 191 S HN 0.800 nan 8.310 nan 0.000 0.528 192 V N -0.686 119.047 119.914 -0.302 0.000 3.074 192 V HA 1.105 5.227 4.120 0.003 0.000 0.314 192 V C 0.071 175.670 176.094 -0.825 0.000 1.117 192 V CA -0.117 61.838 62.300 -0.576 0.000 1.014 192 V CB 1.247 32.685 31.823 -0.641 0.000 1.057 192 V HN 1.214 nan 8.190 nan 0.000 0.438 193 G N 1.615 109.594 108.800 -1.368 0.000 2.353 193 G HA2 0.333 4.295 3.960 0.003 0.000 0.308 193 G HA3 0.333 4.295 3.960 0.003 0.000 0.308 193 G C -3.011 171.393 174.900 -0.826 0.000 1.418 193 G CA 0.028 44.338 45.100 -1.315 0.000 0.966 193 G HN 0.567 nan 8.290 nan 0.000 0.638 194 P HA 0.063 nan 4.420 nan 0.000 0.225 194 P C 1.202 178.417 177.300 -0.143 0.000 1.148 194 P CA 1.152 64.160 63.100 -0.154 0.000 0.779 194 P CB 0.238 31.925 31.700 -0.021 0.000 0.780 195 E N -1.083 118.999 120.200 -0.196 0.000 2.358 195 E HA -0.006 4.345 4.350 0.003 0.000 0.195 195 E C 0.485 176.999 176.600 -0.142 0.000 1.010 195 E CA 0.025 56.331 56.400 -0.156 0.000 0.856 195 E CB -0.531 29.052 29.700 -0.196 0.000 0.795 195 E HN 0.124 nan 8.360 nan 0.000 0.504 196 L N 1.397 122.510 121.223 -0.183 0.000 2.499 196 L HA -0.024 4.318 4.340 0.003 0.000 0.273 196 L C 0.560 177.389 176.870 -0.069 0.000 1.195 196 L CA 0.844 55.600 54.840 -0.140 0.000 0.882 196 L CB 0.577 42.521 42.059 -0.191 0.000 1.133 196 L HN -0.026 nan 8.230 nan 0.000 0.483 197 D N 2.679 123.058 120.400 -0.035 0.000 2.840 197 D HA 0.152 4.793 4.640 0.003 0.000 0.277 197 D C -0.083 176.229 176.300 0.019 0.000 1.066 197 D CA 1.046 55.045 54.000 -0.002 0.000 0.979 197 D CB 0.606 41.410 40.800 0.007 0.000 1.157 197 D HN 0.371 nan 8.370 nan 0.000 0.466 198 V N -1.727 118.200 119.914 0.021 0.000 3.160 198 V HA 0.660 4.782 4.120 0.003 0.000 0.310 198 V C -0.848 175.268 176.094 0.036 0.000 1.181 198 V CA -0.969 61.354 62.300 0.038 0.000 1.047 198 V CB 2.706 34.557 31.823 0.047 0.000 1.068 198 V HN -0.144 nan 8.190 nan 0.000 0.441 199 M N 1.751 121.381 119.600 0.050 0.000 2.535 199 M HA 0.944 5.426 4.480 0.003 0.000 0.314 199 M C -0.241 176.083 176.300 0.040 0.000 1.153 199 M CA -0.438 54.891 55.300 0.047 0.000 0.924 199 M CB 1.703 34.353 32.600 0.083 0.000 1.710 199 M HN 1.310 nan 8.290 nan 0.000 0.451 200 A N 2.567 125.401 122.820 0.023 0.000 2.606 200 A HA 0.886 5.207 4.320 0.003 0.000 0.293 200 A C -2.890 174.640 177.584 -0.090 0.000 1.082 200 A CA -1.448 50.567 52.037 -0.036 0.000 0.685 200 A CB 1.392 20.403 19.000 0.018 0.000 1.284 200 A HN 0.508 nan 8.150 nan 0.000 0.408 201 P HA 0.276 nan 4.420 nan 0.000 0.263 201 P C 0.628 177.872 177.300 -0.094 0.000 1.195 201 P CA 0.907 63.875 63.100 -0.221 0.000 0.762 201 P CB 0.681 32.062 31.700 -0.532 0.000 0.799 202 G N 2.027 110.900 108.800 0.122 0.000 4.658 202 G HA2 0.300 4.262 3.960 0.003 0.000 0.279 202 G HA3 0.300 4.262 3.960 0.003 0.000 0.279 202 G C -0.784 174.326 174.900 0.350 0.000 0.997 202 G CA 0.020 45.263 45.100 0.239 0.000 0.765 202 G HN 0.389 nan 8.290 nan 0.000 0.442 203 V N 0.684 120.812 119.914 0.357 0.000 2.444 203 V HA 0.595 4.717 4.120 0.003 0.000 0.294 203 V C 0.852 177.173 176.094 0.378 0.000 1.022 203 V CA -0.157 62.365 62.300 0.371 0.000 0.850 203 V CB 1.368 33.368 31.823 0.295 0.000 0.992 203 V HN 0.508 nan 8.190 nan 0.000 0.426 204 S N 4.381 120.262 115.700 0.300 0.000 3.628 204 S HA -0.133 4.339 4.470 0.003 0.000 0.373 204 S C 0.143 174.952 174.600 0.348 0.000 0.968 204 S CA 0.151 58.521 58.200 0.283 0.000 1.215 204 S CB -1.015 62.324 63.200 0.231 0.000 0.912 204 S HN 0.463 nan 8.310 nan 0.000 0.495 208 T N 1.331 115.698 114.554 -0.312 0.000 2.919 208 T HA 0.617 4.969 4.350 0.003 0.000 0.302 208 T C -0.117 174.400 174.700 -0.305 0.000 1.031 208 T CA -0.284 61.572 62.100 -0.407 0.000 1.127 208 T CB -0.061 68.379 68.868 -0.712 0.000 0.952 208 T HN 0.502 nan 8.240 nan 0.000 0.540 209 L N 2.934 124.018 121.223 -0.231 0.000 2.354 209 L HA 0.517 4.858 4.340 0.003 0.000 0.264 209 L C -2.470 174.409 176.870 0.015 0.000 1.008 209 L CA -3.109 51.681 54.840 -0.083 0.000 0.819 209 L CB 2.687 44.699 42.059 -0.077 0.000 1.339 209 L HN 0.440 nan 8.230 nan 0.000 0.420 210 P HA 0.128 nan 4.420 nan 0.000 0.268 210 P C 0.334 177.637 177.300 0.005 0.000 1.205 210 P CA 0.454 63.585 63.100 0.053 0.000 0.771 210 P CB 0.597 32.319 31.700 0.038 0.000 0.858 211 G N 2.553 111.333 108.800 -0.033 0.000 2.165 211 G HA2 -0.266 3.696 3.960 0.003 0.000 0.226 211 G HA3 -0.266 3.696 3.960 0.003 0.000 0.226 211 G C 0.407 175.197 174.900 -0.182 0.000 1.035 211 G CA -0.011 45.035 45.100 -0.090 0.000 0.744 211 G HN 0.707 nan 8.290 nan 0.000 0.501 212 N N -1.167 117.305 118.700 -0.381 0.000 2.725 212 N HA -0.176 4.565 4.740 0.003 0.000 0.251 212 N C 0.291 175.555 175.510 -0.410 0.000 1.031 212 N CA 2.074 54.732 53.050 -0.653 0.000 0.720 212 N CB -0.731 37.501 38.487 -0.424 0.000 0.930 212 N HN 0.949 nan 8.380 nan 0.000 0.543 213 K N 0.045 120.251 120.400 -0.322 0.000 2.306 213 K HA 0.572 4.893 4.320 0.003 0.000 0.236 213 K C -0.934 175.346 176.600 -0.533 0.000 1.013 213 K CA -0.594 55.534 56.287 -0.265 0.000 0.857 213 K CB 1.184 33.625 32.500 -0.098 0.000 1.214 213 K HN 0.095 nan 8.250 nan 0.000 0.449 214 Y N -1.152 119.186 120.300 0.064 0.000 2.470 214 Y HA 0.567 5.119 4.550 0.003 0.000 0.341 214 Y C 0.115 176.016 175.900 0.001 0.000 1.021 214 Y CA -0.837 57.274 58.100 0.019 0.000 1.025 214 Y CB 2.767 41.238 38.460 0.019 0.000 1.266 214 Y HN 0.728 nan 8.280 nan 0.000 0.448 215 G N 0.419 109.288 108.800 0.115 0.000 2.673 215 G HA2 0.650 4.611 3.960 0.003 0.000 0.292 215 G HA3 0.650 4.611 3.960 0.003 0.000 0.292 215 G C -1.911 173.050 174.900 0.103 0.000 1.450 215 G CA -0.740 44.394 45.100 0.056 0.000 0.837 215 G HN 0.762 nan 8.290 nan 0.000 0.505 216 A N 0.487 123.372 122.820 0.108 0.000 2.290 216 A HA 0.790 5.112 4.320 0.003 0.000 0.310 216 A C -1.350 176.343 177.584 0.180 0.000 1.202 216 A CA -0.419 51.734 52.037 0.193 0.000 0.837 216 A CB 0.656 19.768 19.000 0.186 0.000 1.139 216 A HN 0.589 nan 8.150 nan 0.000 0.509 217 Y N 0.314 120.615 120.300 0.001 0.000 2.536 217 Y HA 0.637 5.189 4.550 0.003 0.000 0.347 217 Y C 0.354 176.241 175.900 -0.022 0.000 1.000 217 Y CA -1.621 56.380 58.100 -0.166 0.000 1.051 217 Y CB 2.495 40.609 38.460 -0.577 0.000 1.259 217 Y HN 0.612 nan 8.280 nan 0.000 0.468 218 S N 0.434 116.168 115.700 0.058 0.000 2.513 218 S HA 0.899 5.371 4.470 0.003 0.000 0.299 218 S C -0.307 174.157 174.600 -0.226 0.000 1.087 218 S CA -0.307 57.905 58.200 0.020 0.000 1.012 218 S CB 1.943 65.165 63.200 0.036 0.000 1.044 218 S HN 1.064 nan 8.310 nan 0.000 0.485 219 G N 0.631 109.372 108.800 -0.099 0.000 2.350 219 G HA2 0.200 4.162 3.960 0.003 0.000 0.304 219 G HA3 0.200 4.162 3.960 0.003 0.000 0.304 219 G C 0.341 175.372 174.900 0.219 0.000 1.421 219 G CA -0.055 44.942 45.100 -0.172 0.000 0.934 219 G HN 0.681 nan 8.290 nan 0.000 0.632 220 T N -1.578 113.128 114.554 0.252 0.000 3.007 220 T HA -0.020 4.332 4.350 0.003 0.000 0.270 220 T C 2.306 177.100 174.700 0.156 0.000 1.107 220 T CA 2.188 64.413 62.100 0.208 0.000 1.118 220 T CB -0.129 68.830 68.868 0.152 0.000 0.889 220 T HN 0.544 nan 8.240 nan 0.000 0.506 221 S N 1.395 117.179 115.700 0.140 0.000 2.419 221 S HA 0.043 4.515 4.470 0.003 0.000 0.233 221 S C 1.679 176.364 174.600 0.141 0.000 1.016 221 S CA 1.109 59.401 58.200 0.153 0.000 0.974 221 S CB -0.373 62.978 63.200 0.253 0.000 0.786 221 S HN 0.381 nan 8.310 nan 0.000 0.492 222 M N 0.535 120.240 119.600 0.175 0.000 2.514 222 M HA 0.311 4.793 4.480 0.003 0.000 0.258 222 M C 1.987 178.459 176.300 0.288 0.000 1.119 222 M CA 0.405 55.840 55.300 0.226 0.000 1.111 222 M CB -0.494 32.264 32.600 0.264 0.000 1.390 222 M HN 0.290 nan 8.290 nan 0.000 0.475 223 A N -1.142 121.826 122.820 0.246 0.000 1.861 223 A HA -0.048 4.273 4.320 0.003 0.000 0.212 223 A C 2.279 180.003 177.584 0.233 0.000 1.199 223 A CA 1.573 53.756 52.037 0.243 0.000 0.613 223 A CB -1.080 18.010 19.000 0.150 0.000 0.846 223 A HN 0.365 nan 8.150 nan 0.000 0.446 224 S N 0.283 116.078 115.700 0.159 0.000 2.378 224 S HA -0.144 4.327 4.470 0.003 0.000 0.229 224 S C -0.050 174.612 174.600 0.104 0.000 1.052 224 S CA 2.069 60.340 58.200 0.119 0.000 1.084 224 S CB -0.902 62.358 63.200 0.100 0.000 0.950 224 S HN 0.504 nan 8.310 nan 0.000 0.440 225 P HA -0.098 nan 4.420 nan 0.000 0.222 225 P C 0.530 177.799 177.300 -0.052 0.000 1.147 225 P CA 1.413 64.510 63.100 -0.006 0.000 0.790 225 P CB -0.304 31.358 31.700 -0.063 0.000 0.780 226 H N -0.525 118.565 119.070 0.033 0.000 2.357 226 H HA -0.059 4.499 4.556 0.003 0.000 0.301 226 H C 2.034 177.385 175.328 0.038 0.000 1.082 226 H CA 1.365 57.429 56.048 0.025 0.000 1.342 226 H CB -0.726 29.044 29.762 0.013 0.000 1.389 226 H HN -0.094 nan 8.280 nan 0.000 0.511 227 V N 0.380 120.390 119.914 0.159 0.000 2.379 227 V HA -0.181 3.941 4.120 0.003 0.000 0.245 227 V C 2.537 178.685 176.094 0.090 0.000 1.044 227 V CA 1.437 63.804 62.300 0.113 0.000 1.036 227 V CB -0.897 30.985 31.823 0.099 0.000 0.664 227 V HN 0.551 nan 8.190 nan 0.000 0.453 228 A N 0.779 123.647 122.820 0.080 0.000 1.902 228 A HA -0.086 4.236 4.320 0.003 0.000 0.217 228 A C 2.382 180.007 177.584 0.069 0.000 1.181 228 A CA 1.968 54.048 52.037 0.073 0.000 0.623 228 A CB -1.124 17.916 19.000 0.068 0.000 0.818 228 A HN 0.525 nan 8.150 nan 0.000 0.443 229 G N -0.869 107.964 108.800 0.055 0.000 2.421 229 G HA2 0.112 4.073 3.960 0.003 0.000 0.217 229 G HA3 0.112 4.073 3.960 0.003 0.000 0.217 229 G C 1.651 176.596 174.900 0.076 0.000 1.143 229 G CA 1.157 46.291 45.100 0.056 0.000 0.784 229 G HN 0.754 nan 8.290 nan 0.000 0.541 230 A N 1.073 123.941 122.820 0.079 0.000 1.969 230 A HA 0.379 4.700 4.320 0.003 0.000 0.218 230 A C 2.731 180.363 177.584 0.080 0.000 1.169 230 A CA 1.913 53.997 52.037 0.078 0.000 0.635 230 A CB -0.544 18.506 19.000 0.083 0.000 0.810 230 A HN 0.640 nan 8.150 nan 0.000 0.445 231 A N -0.181 122.690 122.820 0.086 0.000 1.969 231 A HA 0.243 4.565 4.320 0.003 0.000 0.218 231 A C 2.425 180.061 177.584 0.086 0.000 1.169 231 A CA 1.749 53.843 52.037 0.094 0.000 0.635 231 A CB -0.785 18.271 19.000 0.093 0.000 0.810 231 A HN 0.936 nan 8.150 nan 0.000 0.445 232 A N -0.226 122.643 122.820 0.081 0.000 1.929 232 A HA 0.050 4.371 4.320 0.003 0.000 0.216 232 A C 2.116 179.744 177.584 0.072 0.000 1.176 232 A CA 1.266 53.350 52.037 0.078 0.000 0.628 232 A CB -0.506 18.543 19.000 0.082 0.000 0.816 232 A HN 0.453 nan 8.150 nan 0.000 0.444 233 L N -0.662 120.607 121.223 0.077 0.000 2.093 233 L HA -0.149 4.192 4.340 0.003 0.000 0.208 233 L C 2.430 179.302 176.870 0.004 0.000 1.085 233 L CA 1.125 56.010 54.840 0.075 0.000 0.755 233 L CB -0.491 41.616 42.059 0.080 0.000 0.904 233 L HN 0.370 nan 8.230 nan 0.000 0.435 234 I N -0.354 120.219 120.570 0.005 0.000 2.252 234 I HA -0.294 3.878 4.170 0.003 0.000 0.245 234 I C 2.387 178.451 176.117 -0.087 0.000 1.102 234 I CA 1.209 62.486 61.300 -0.039 0.000 1.385 234 I CB -0.115 37.921 38.000 0.060 0.000 1.064 234 I HN 0.205 nan 8.210 nan 0.000 0.414 235 L N 0.345 121.564 121.223 -0.006 0.000 2.201 235 L HA -0.183 4.159 4.340 0.003 0.000 0.212 235 L C 2.730 179.575 176.870 -0.041 0.000 1.105 235 L CA 1.485 56.324 54.840 -0.002 0.000 0.775 235 L CB -0.486 41.606 42.059 0.056 0.000 0.913 235 L HN 0.372 nan 8.230 nan 0.000 0.440 236 S N -0.676 115.011 115.700 -0.022 0.000 2.428 236 S HA -0.215 4.257 4.470 0.003 0.000 0.230 236 S C 1.942 176.518 174.600 -0.040 0.000 1.014 236 S CA 1.029 59.246 58.200 0.028 0.000 0.957 236 S CB -0.104 63.169 63.200 0.122 0.000 0.784 236 S HN 0.395 nan 8.310 nan 0.000 0.499 237 K N 0.558 120.748 120.400 -0.350 0.000 2.166 237 K HA 0.046 4.368 4.320 0.003 0.000 0.201 237 K C 0.231 176.327 176.600 -0.840 0.000 1.052 237 K CA 0.627 56.392 56.287 -0.870 0.000 0.969 237 K CB 0.121 31.828 32.500 -1.321 0.000 0.761 237 K HN 0.452 nan 8.250 nan 0.000 0.459 238 H N 0.826 119.574 119.070 -0.537 0.000 2.340 238 H HA 0.170 4.728 4.556 0.003 0.000 0.233 238 H C -2.151 172.973 175.328 -0.339 0.000 1.435 238 H CA -1.768 53.889 56.048 -0.653 0.000 1.389 238 H CB 1.481 30.283 29.762 -1.600 0.000 1.491 238 H HN 0.237 nan 8.280 nan 0.000 0.518 239 P HA -0.153 nan 4.420 nan 0.000 0.222 239 P C 1.152 178.490 177.300 0.064 0.000 1.147 239 P CA 0.902 64.002 63.100 -0.001 0.000 0.790 239 P CB 0.391 32.091 31.700 0.001 0.000 0.780 240 N N -1.620 117.132 118.700 0.086 0.000 2.396 240 N HA -0.128 4.614 4.740 0.003 0.000 0.180 240 N C 0.361 176.034 175.510 0.272 0.000 1.028 240 N CA 0.312 53.455 53.050 0.154 0.000 0.893 240 N CB -0.924 37.656 38.487 0.156 0.000 0.967 240 N HN 0.063 nan 8.380 nan 0.000 0.440 241 W N 3.487 124.815 121.300 0.047 0.000 2.295 241 W HA 0.103 4.765 4.660 0.002 0.000 0.335 241 W C 1.133 177.659 176.519 0.011 0.000 1.351 241 W CA -0.651 56.704 57.345 0.016 0.000 1.273 241 W CB -0.202 29.259 29.460 0.001 0.000 1.214 241 W HN -0.029 nan 8.180 nan 0.000 0.563 242 T N 0.507 115.159 114.554 0.162 0.000 2.828 242 T HA 0.029 4.380 4.350 0.003 0.000 0.290 242 T C 1.385 176.132 174.700 0.079 0.000 1.019 242 T CA -0.234 61.915 62.100 0.081 0.000 1.031 242 T CB 0.796 69.672 68.868 0.014 0.000 1.001 242 T HN 0.469 nan 8.240 nan 0.000 0.531 243 N N 1.118 119.852 118.700 0.057 0.000 2.149 243 N HA -0.156 4.586 4.740 0.003 0.000 0.188 243 N C 1.497 177.021 175.510 0.023 0.000 1.019 243 N CA 1.927 55.009 53.050 0.054 0.000 0.857 243 N CB -1.696 36.816 38.487 0.041 0.000 0.997 243 N HN 0.686 nan 8.380 nan 0.000 0.426 244 T N 1.229 115.775 114.554 -0.013 0.000 2.746 244 T HA -0.125 4.226 4.350 0.003 0.000 0.267 244 T C 1.841 176.479 174.700 -0.105 0.000 1.039 244 T CA 1.485 63.556 62.100 -0.048 0.000 1.142 244 T CB -0.232 68.603 68.868 -0.057 0.000 0.866 244 T HN 0.422 nan 8.240 nan 0.000 0.444 245 Q N 0.102 119.795 119.800 -0.179 0.000 2.230 245 Q HA 0.016 4.357 4.340 0.003 0.000 0.202 245 Q C 2.466 178.280 176.000 -0.310 0.000 0.963 245 Q CA 0.660 56.222 55.803 -0.401 0.000 0.866 245 Q CB -0.164 28.126 28.738 -0.748 0.000 0.931 245 Q HN 0.336 nan 8.270 nan 0.000 0.452 246 V N 0.826 120.735 119.914 -0.008 0.000 2.323 246 V HA -0.239 3.883 4.120 0.003 0.000 0.244 246 V C 2.331 178.474 176.094 0.082 0.000 1.041 246 V CA 1.862 64.269 62.300 0.179 0.000 1.025 246 V CB -0.478 31.468 31.823 0.204 0.000 0.656 246 V HN 0.309 nan 8.190 nan 0.000 0.451 247 R N -0.259 120.262 120.500 0.034 0.000 2.081 247 R HA -0.164 4.178 4.340 0.003 0.000 0.235 247 R C 2.587 178.884 176.300 -0.005 0.000 1.131 247 R CA 1.887 58.001 56.100 0.023 0.000 0.960 247 R CB -0.453 29.857 30.300 0.015 0.000 0.856 247 R HN 0.443 nan 8.270 nan 0.000 0.436 248 S N -0.297 115.371 115.700 -0.054 0.000 2.356 248 S HA -0.143 4.329 4.470 0.003 0.000 0.223 248 S C 1.968 176.527 174.600 -0.068 0.000 1.032 248 S CA 1.721 59.874 58.200 -0.078 0.000 1.005 248 S CB -0.298 62.816 63.200 -0.142 0.000 0.867 248 S HN 0.456 nan 8.310 nan 0.000 0.449 249 S N 0.523 116.173 115.700 -0.084 0.000 2.368 249 S HA 0.032 4.504 4.470 0.003 0.000 0.225 249 S C 1.792 176.421 174.600 0.049 0.000 1.030 249 S CA 1.170 59.362 58.200 -0.012 0.000 0.999 249 S CB -0.437 62.819 63.200 0.093 0.000 0.844 249 S HN 0.503 nan 8.310 nan 0.000 0.459 250 L N 0.772 122.032 121.223 0.063 0.000 2.093 250 L HA -0.082 4.260 4.340 0.003 0.000 0.208 250 L C 2.486 179.386 176.870 0.050 0.000 1.085 250 L CA 1.391 56.271 54.840 0.066 0.000 0.755 250 L CB -0.407 41.696 42.059 0.073 0.000 0.904 250 L HN 0.392 nan 8.230 nan 0.000 0.435 251 E N -0.446 119.775 120.200 0.036 0.000 2.230 251 E HA -0.096 4.256 4.350 0.003 0.000 0.192 251 E C 1.349 177.970 176.600 0.036 0.000 0.987 251 E CA 0.484 56.906 56.400 0.036 0.000 0.841 251 E CB 0.072 29.787 29.700 0.025 0.000 0.783 251 E HN 0.440 nan 8.360 nan 0.000 0.481 252 N N 0.336 119.049 118.700 0.022 0.000 2.398 252 N HA -0.040 4.701 4.740 0.003 0.000 0.188 252 N C 0.920 176.447 175.510 0.028 0.000 1.122 252 N CA 0.905 53.965 53.050 0.018 0.000 0.866 252 N CB 0.649 39.132 38.487 -0.007 0.000 0.970 252 N HN 0.158 nan 8.380 nan 0.000 0.462 253 T N -3.127 111.450 114.554 0.039 0.000 3.200 253 T HA 0.121 4.472 4.350 0.003 0.000 0.284 253 T C 0.626 175.357 174.700 0.052 0.000 1.009 253 T CA -0.544 61.583 62.100 0.044 0.000 0.907 253 T CB -0.435 68.463 68.868 0.049 0.000 1.120 253 T HN 0.052 nan 8.240 nan 0.000 0.534 254 T N 0.345 114.934 114.554 0.059 0.000 2.766 254 T HA 0.393 4.745 4.350 0.003 0.000 0.295 254 T C 0.072 174.814 174.700 0.071 0.000 1.024 254 T CA -0.316 61.822 62.100 0.063 0.000 1.018 254 T CB 0.717 69.627 68.868 0.070 0.000 1.002 254 T HN 0.120 nan 8.240 nan 0.000 0.532 255 T N 2.014 116.605 114.554 0.062 0.000 2.744 255 T HA 0.247 4.598 4.350 0.003 0.000 0.291 255 T C -0.691 174.050 174.700 0.068 0.000 0.957 255 T CA -0.291 61.847 62.100 0.063 0.000 1.002 255 T CB -0.083 68.807 68.868 0.038 0.000 0.919 255 T HN 0.564 nan 8.240 nan 0.000 0.468 256 Y N 4.821 125.103 120.300 -0.030 0.000 2.544 256 Y HA 0.362 4.914 4.550 0.003 0.000 0.330 256 Y C -0.283 175.542 175.900 -0.125 0.000 1.136 256 Y CA -0.026 58.040 58.100 -0.057 0.000 1.417 256 Y CB 0.062 38.495 38.460 -0.045 0.000 1.229 256 Y HN 0.525 nan 8.280 nan 0.000 0.532 257 L N 4.533 125.351 121.223 -0.675 0.000 2.267 257 L HA 0.646 4.988 4.340 0.003 0.000 0.264 257 L C 1.269 177.395 176.870 -1.241 0.000 1.021 257 L CA -0.919 53.419 54.840 -0.837 0.000 0.861 257 L CB 0.467 41.975 42.059 -0.919 0.000 1.443 257 L HN 0.770 nan 8.230 nan 0.000 0.475 258 G N -0.518 107.567 108.800 -1.192 0.000 2.045 258 G HA2 -0.183 3.779 3.960 0.003 0.000 0.747 258 G HA3 -0.183 3.779 3.960 0.003 0.000 0.747 258 G C -0.413 174.268 174.900 -0.365 0.000 1.330 258 G CA 0.008 44.746 45.100 -0.603 0.000 1.150 258 G HN 0.717 nan 8.290 nan 0.000 0.592 259 D N -1.339 119.120 120.400 0.098 0.000 2.443 259 D HA 0.199 4.840 4.640 0.003 0.000 0.239 259 D C 2.010 178.494 176.300 0.306 0.000 1.136 259 D CA 0.838 54.989 54.000 0.250 0.000 0.879 259 D CB 0.875 41.879 40.800 0.340 0.000 1.195 259 D HN 0.289 nan 8.370 nan 0.000 0.443 260 S N 2.898 118.741 115.700 0.238 0.000 2.440 260 S HA -0.245 4.226 4.470 0.003 0.000 0.238 260 S C 1.862 176.545 174.600 0.138 0.000 1.010 260 S CA 0.473 58.782 58.200 0.181 0.000 0.972 260 S CB -0.526 62.770 63.200 0.162 0.000 0.774 260 S HN 0.623 nan 8.310 nan 0.000 0.501 261 F N 0.770 120.732 119.950 0.019 0.000 2.407 261 F HA 0.137 4.666 4.527 0.003 0.000 0.299 261 F C 1.423 176.928 175.800 -0.492 0.000 1.097 261 F CA 0.753 58.626 58.000 -0.211 0.000 1.422 261 F CB 0.061 38.926 39.000 -0.225 0.000 1.067 261 F HN 0.173 nan 8.300 nan 0.000 0.539 262 Y N -3.466 116.908 120.300 0.124 0.000 2.535 262 Y HA 0.136 4.688 4.550 0.003 0.000 0.264 262 Y C 0.644 176.366 175.900 -0.296 0.000 1.087 262 Y CA 0.296 58.343 58.100 -0.088 0.000 1.285 262 Y CB 0.019 38.449 38.460 -0.050 0.000 1.200 262 Y HN -0.057 nan 8.280 nan 0.000 0.514 263 Y N -0.761 119.563 120.300 0.040 0.000 2.563 263 Y HA 0.441 4.992 4.550 0.003 0.000 0.250 263 Y C 1.517 177.383 175.900 -0.056 0.000 1.126 263 Y CA -0.218 57.861 58.100 -0.035 0.000 1.231 263 Y CB 0.602 39.005 38.460 -0.095 0.000 1.288 263 Y HN 0.096 nan 8.280 nan 0.000 0.537 264 G N 1.297 110.147 108.800 0.083 0.000 2.582 264 G HA2 -0.424 3.537 3.960 0.003 0.000 0.288 264 G HA3 -0.424 3.537 3.960 0.003 0.000 0.288 264 G C 0.835 175.781 174.900 0.078 0.000 1.247 264 G CA 0.697 45.826 45.100 0.049 0.000 0.972 264 G HN 0.268 nan 8.290 nan 0.000 0.557 265 K N 1.629 122.074 120.400 0.076 0.000 2.432 265 K HA 0.455 4.777 4.320 0.003 0.000 0.196 265 K C 1.359 178.011 176.600 0.087 0.000 1.038 265 K CA 1.782 58.132 56.287 0.105 0.000 0.986 265 K CB -0.231 32.322 32.500 0.087 0.000 0.782 265 K HN 1.989 nan 8.250 nan 0.000 0.485 266 G N -0.058 108.775 108.800 0.055 0.000 2.331 266 G HA2 -0.123 3.839 3.960 0.003 0.000 0.479 266 G HA3 -0.123 3.839 3.960 0.003 0.000 0.479 266 G C -1.827 173.107 174.900 0.057 0.000 1.262 266 G CA -0.754 44.364 45.100 0.029 0.000 1.029 266 G HN 0.077 nan 8.290 nan 0.000 0.487 267 L N 1.398 122.648 121.223 0.046 0.000 2.410 267 L HA 0.626 4.967 4.340 0.003 0.000 0.273 267 L C 1.203 178.101 176.870 0.046 0.000 1.152 267 L CA -0.368 54.501 54.840 0.048 0.000 0.855 267 L CB 0.244 42.327 42.059 0.040 0.000 1.129 267 L HN 0.805 nan 8.230 nan 0.000 0.463 268 I N 2.095 122.693 120.570 0.047 0.000 2.696 268 I HA 0.287 4.458 4.170 0.003 0.000 0.284 268 I C -0.033 176.111 176.117 0.046 0.000 1.129 268 I CA 0.030 61.361 61.300 0.051 0.000 1.410 268 I CB 0.457 38.493 38.000 0.060 0.000 1.399 268 I HN 0.682 nan 8.210 nan 0.000 0.579 269 N N 5.150 123.878 118.700 0.048 0.000 2.617 269 N HA 0.151 4.893 4.740 0.003 0.000 0.263 269 N C 0.053 175.589 175.510 0.044 0.000 1.074 269 N CA -0.479 52.596 53.050 0.042 0.000 0.841 269 N CB 1.860 40.372 38.487 0.041 0.000 1.221 269 N HN 0.697 nan 8.380 nan 0.000 0.529 270 V N 3.457 123.393 119.914 0.038 0.000 2.809 270 V HA -0.112 4.009 4.120 0.003 0.000 0.256 270 V C 2.143 178.252 176.094 0.025 0.000 1.080 270 V CA 1.880 64.202 62.300 0.036 0.000 1.102 270 V CB -0.203 31.637 31.823 0.029 0.000 0.705 270 V HN 0.726 nan 8.190 nan 0.000 0.475 271 Q N -0.130 119.681 119.800 0.018 0.000 2.046 271 Q HA -0.139 4.203 4.340 0.003 0.000 0.200 271 Q C 2.161 178.181 176.000 0.033 0.000 0.975 271 Q CA 1.955 57.768 55.803 0.017 0.000 0.836 271 Q CB -0.283 28.464 28.738 0.015 0.000 0.896 271 Q HN 0.682 nan 8.270 nan 0.000 0.428 272 A N 0.389 123.233 122.820 0.041 0.000 1.968 272 A HA 0.070 4.392 4.320 0.003 0.000 0.217 272 A C 2.167 179.794 177.584 0.072 0.000 1.169 272 A CA 1.236 53.304 52.037 0.052 0.000 0.638 272 A CB -0.589 18.439 19.000 0.046 0.000 0.812 272 A HN 0.523 nan 8.150 nan 0.000 0.446 273 A N -0.352 122.515 122.820 0.078 0.000 2.014 273 A HA 0.325 4.647 4.320 0.003 0.000 0.218 273 A C 2.280 179.957 177.584 0.155 0.000 1.163 273 A CA 1.526 53.633 52.037 0.116 0.000 0.652 273 A CB -0.595 18.470 19.000 0.108 0.000 0.808 273 A HN 0.924 nan 8.150 nan 0.000 0.449 274 A N -1.689 121.182 122.820 0.085 0.000 2.123 274 A HA 0.274 4.595 4.320 0.003 0.000 0.214 274 A C 0.892 178.535 177.584 0.098 0.000 1.152 274 A CA 0.786 52.843 52.037 0.034 0.000 0.728 274 A CB -0.258 18.707 19.000 -0.058 0.000 0.814 274 A HN 0.613 nan 8.150 nan 0.000 0.464 275 Q N 0.000 119.867 119.800 0.111 0.000 2.315 275 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 275 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 275 Q CB 0.000 28.852 28.738 0.189 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481