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 2icv_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYENYIGYG PELVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTELK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.703 176.870 -0.279 0.000 1.165 4 L CA 0.000 54.729 54.840 -0.185 0.000 0.813 4 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 5 V N 2.195 121.916 119.914 -0.321 0.000 2.487 5 V HA 0.596 4.717 4.120 0.002 0.000 0.298 5 V C -0.888 174.946 176.094 -0.433 0.000 1.028 5 V CA -0.282 61.825 62.300 -0.320 0.000 0.860 5 V CB 1.703 33.422 31.823 -0.174 0.000 0.991 5 V HN 0.827 nan 8.190 nan 0.000 0.427 6 H N 3.686 122.523 119.070 -0.388 0.000 2.638 6 H HA 0.468 5.025 4.556 0.002 0.000 0.303 6 H C -0.574 174.342 175.328 -0.687 0.000 1.034 6 H CA -0.435 55.131 56.048 -0.804 0.000 1.225 6 H CB 1.778 30.628 29.762 -1.521 0.000 1.394 6 H HN 0.373 nan 8.280 nan 0.000 0.477 7 V N 2.527 122.292 119.914 -0.248 0.000 2.383 7 V HA 0.349 4.470 4.120 0.002 0.000 0.275 7 V C 0.947 177.049 176.094 0.014 0.000 1.036 7 V CA -1.043 61.177 62.300 -0.132 0.000 0.889 7 V CB 1.013 32.810 31.823 -0.043 0.000 0.985 7 V HN 0.875 nan 8.190 nan 0.000 0.459 8 A N 3.963 126.716 122.820 -0.112 0.000 2.540 8 A HA 0.431 4.752 4.320 0.002 0.000 0.239 8 A C 0.532 178.168 177.584 0.086 0.000 1.061 8 A CA 0.321 52.360 52.037 0.002 0.000 0.758 8 A CB 0.284 19.203 19.000 -0.135 0.000 0.991 8 A HN 0.895 nan 8.150 nan 0.000 0.502 9 S N 2.335 118.104 115.700 0.115 0.000 2.707 9 S HA 0.444 4.916 4.470 0.002 0.000 0.312 9 S C -0.473 174.205 174.600 0.131 0.000 1.116 9 S CA -0.625 57.642 58.200 0.111 0.000 1.078 9 S CB 0.482 63.748 63.200 0.110 0.000 0.997 9 S HN 0.749 nan 8.310 nan 0.000 0.477 10 V N 4.971 124.974 119.914 0.147 0.000 2.599 10 V HA 0.070 4.191 4.120 0.002 0.000 0.300 10 V C 0.523 176.754 176.094 0.228 0.000 1.034 10 V CA -0.030 62.397 62.300 0.212 0.000 1.115 10 V CB -0.013 31.936 31.823 0.209 0.000 0.934 10 V HN 0.828 nan 8.190 nan 0.000 0.485 11 E N 3.869 124.267 120.200 0.331 0.000 2.558 11 E HA 0.018 4.369 4.350 0.002 0.000 0.255 11 E C 0.050 176.743 176.600 0.154 0.000 0.968 11 E CA 0.116 56.690 56.400 0.290 0.000 0.939 11 E CB -0.021 29.962 29.700 0.472 0.000 0.921 11 E HN 0.490 nan 8.360 nan 0.000 0.477 12 K N 2.575 123.039 120.400 0.107 0.000 2.364 12 K HA -0.025 4.296 4.320 0.002 0.000 0.265 12 K C 1.130 177.717 176.600 -0.022 0.000 1.189 12 K CA 0.987 57.303 56.287 0.049 0.000 1.224 12 K CB -0.534 31.994 32.500 0.047 0.000 0.813 12 K HN 0.819 nan 8.250 nan 0.000 0.490 13 G N 1.964 110.756 108.800 -0.014 0.000 2.187 13 G HA2 -0.314 3.647 3.960 0.002 0.000 0.261 13 G HA3 -0.314 3.647 3.960 0.002 0.000 0.261 13 G C -0.128 174.700 174.900 -0.120 0.000 1.000 13 G CA -0.113 44.956 45.100 -0.052 0.000 0.718 13 G HN 0.405 nan 8.290 nan 0.000 0.519 14 R N 0.216 120.642 120.500 -0.123 0.000 2.528 14 R HA 0.790 5.132 4.340 0.002 0.000 0.271 14 R C 0.639 176.947 176.300 0.013 0.000 1.056 14 R CA 0.245 56.183 56.100 -0.271 0.000 1.117 14 R CB 1.425 31.411 30.300 -0.524 0.000 1.085 14 R HN 0.788 nan 8.270 nan 0.000 0.530 15 S N -0.182 115.495 115.700 -0.039 0.000 2.776 15 S HA 0.132 4.603 4.470 0.002 0.000 0.292 15 S C 0.614 175.283 174.600 0.115 0.000 1.187 15 S CA -0.703 57.593 58.200 0.161 0.000 0.834 15 S CB 0.444 63.696 63.200 0.087 0.000 1.199 15 S HN 0.591 nan 8.310 nan 0.000 0.514 16 Y N 1.278 121.445 120.300 -0.220 0.000 2.181 16 Y HA -0.096 4.455 4.550 0.002 0.000 0.284 16 Y C 1.946 177.761 175.900 -0.142 0.000 1.179 16 Y CA 2.684 60.442 58.100 -0.570 0.000 1.179 16 Y CB -0.510 37.567 38.460 -0.637 0.000 0.973 16 Y HN 0.837 nan 8.280 nan 0.000 0.519 17 E N 0.031 120.048 120.200 -0.304 0.000 2.152 17 E HA -0.135 4.216 4.350 0.002 0.000 0.192 17 E C 1.891 178.345 176.600 -0.243 0.000 0.983 17 E CA 1.215 57.413 56.400 -0.337 0.000 0.818 17 E CB -0.155 29.433 29.700 -0.187 0.000 0.758 17 E HN 0.566 nan 8.360 nan 0.000 0.467 18 D N -0.388 119.865 120.400 -0.245 0.000 2.117 18 D HA -0.148 4.494 4.640 0.002 0.000 0.197 18 D C 1.409 177.572 176.300 -0.229 0.000 0.987 18 D CA 0.944 54.756 54.000 -0.313 0.000 0.829 18 D CB -0.107 40.271 40.800 -0.703 0.000 0.961 18 D HN 0.246 nan 8.370 nan 0.000 0.460 19 F N 0.860 120.811 119.950 0.002 0.000 2.367 19 F HA -0.046 4.482 4.527 0.002 0.000 0.298 19 F C 2.599 178.202 175.800 -0.329 0.000 1.094 19 F CA 0.427 58.419 58.000 -0.012 0.000 1.409 19 F CB -0.314 38.871 39.000 0.308 0.000 1.064 19 F HN -0.151 nan 8.300 nan 0.000 0.528 20 Q N 0.993 120.711 119.800 -0.136 0.000 2.167 20 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 20 Q C 2.017 177.883 176.000 -0.224 0.000 0.970 20 Q CA 1.585 57.233 55.803 -0.259 0.000 0.855 20 Q CB -0.192 28.324 28.738 -0.369 0.000 0.911 20 Q HN 0.265 nan 8.270 nan 0.000 0.438 21 K N -0.810 119.459 120.400 -0.219 0.000 2.026 21 K HA -0.125 4.197 4.320 0.002 0.000 0.208 21 K C 1.958 178.327 176.600 -0.384 0.000 1.048 21 K CA 1.375 57.549 56.287 -0.187 0.000 0.929 21 K CB -0.384 32.070 32.500 -0.077 0.000 0.713 21 K HN 0.228 nan 8.250 nan 0.000 0.439 22 V N 0.341 119.848 119.914 -0.678 0.000 2.307 22 V HA -0.255 3.866 4.120 0.002 0.000 0.245 22 V C 1.880 177.679 176.094 -0.491 0.000 1.045 22 V CA 1.799 63.558 62.300 -0.902 0.000 1.024 22 V CB -0.506 30.768 31.823 -0.914 0.000 0.651 22 V HN 0.421 nan 8.190 nan 0.000 0.449 23 Y N 2.042 121.977 120.300 -0.609 0.000 2.002 23 Y HA -0.370 4.181 4.550 0.002 0.000 0.268 23 Y C 2.377 178.095 175.900 -0.304 0.000 1.177 23 Y CA 2.741 60.517 58.100 -0.539 0.000 1.111 23 Y CB -0.883 37.131 38.460 -0.743 0.000 0.952 23 Y HN 0.455 nan 8.280 nan 0.000 0.491 24 N N -0.206 118.507 118.700 0.020 0.000 2.137 24 N HA -0.266 4.475 4.740 0.002 0.000 0.190 24 N C 1.952 177.428 175.510 -0.056 0.000 1.017 24 N CA 0.831 53.900 53.050 0.032 0.000 0.859 24 N CB -0.384 38.126 38.487 0.037 0.000 1.002 24 N HN 0.530 nan 8.380 nan 0.000 0.428 25 A N 1.387 124.159 122.820 -0.080 0.000 1.877 25 A HA -0.125 4.196 4.320 0.002 0.000 0.216 25 A C 2.139 179.657 177.584 -0.110 0.000 1.186 25 A CA 1.118 53.132 52.037 -0.039 0.000 0.620 25 A CB -0.615 18.450 19.000 0.108 0.000 0.822 25 A HN 0.183 nan 8.150 nan 0.000 0.443 26 I N -0.221 120.248 120.570 -0.170 0.000 2.226 26 I HA -0.258 3.914 4.170 0.002 0.000 0.245 26 I C 2.970 179.042 176.117 -0.074 0.000 1.100 26 I CA 1.004 62.237 61.300 -0.112 0.000 1.374 26 I CB -0.363 37.535 38.000 -0.170 0.000 1.057 26 I HN 0.345 nan 8.210 nan 0.000 0.413 27 A N 0.953 123.643 122.820 -0.216 0.000 1.883 27 A HA -0.189 4.133 4.320 0.002 0.000 0.217 27 A C 2.290 179.852 177.584 -0.036 0.000 1.186 27 A CA 1.634 53.574 52.037 -0.162 0.000 0.624 27 A CB -0.956 17.927 19.000 -0.194 0.000 0.822 27 A HN 0.395 nan 8.150 nan 0.000 0.444 28 L N -1.064 120.138 121.223 -0.035 0.000 2.141 28 L HA -0.122 4.219 4.340 0.002 0.000 0.209 28 L C 2.562 179.427 176.870 -0.009 0.000 1.094 28 L CA 1.639 56.473 54.840 -0.010 0.000 0.763 28 L CB -0.249 41.800 42.059 -0.016 0.000 0.908 28 L HN 0.406 nan 8.230 nan 0.000 0.437 29 K N 0.270 120.648 120.400 -0.037 0.000 2.228 29 K HA -0.080 4.241 4.320 0.002 0.000 0.202 29 K C 2.112 178.812 176.600 0.167 0.000 1.051 29 K CA 0.658 56.897 56.287 -0.081 0.000 0.960 29 K CB 0.092 32.319 32.500 -0.456 0.000 0.743 29 K HN 0.225 nan 8.250 nan 0.000 0.458 30 L N 0.531 121.916 121.223 0.270 0.000 2.079 30 L HA -0.204 4.137 4.340 0.002 0.000 0.210 30 L C 2.696 179.663 176.870 0.162 0.000 1.081 30 L CA 1.424 56.404 54.840 0.233 0.000 0.752 30 L CB -0.346 41.775 42.059 0.103 0.000 0.896 30 L HN 0.230 nan 8.230 nan 0.000 0.433 31 R N 0.318 120.883 120.500 0.108 0.000 2.062 31 R HA -0.193 4.149 4.340 0.002 0.000 0.229 31 R C 2.219 178.579 176.300 0.100 0.000 1.128 31 R CA 1.574 57.733 56.100 0.098 0.000 0.960 31 R CB -0.226 30.116 30.300 0.070 0.000 0.855 31 R HN 0.298 nan 8.270 nan 0.000 0.432 32 E N -0.089 120.155 120.200 0.073 0.000 2.118 32 E HA -0.175 4.177 4.350 0.002 0.000 0.195 32 E C 0.067 176.714 176.600 0.078 0.000 0.992 32 E CA 1.339 57.769 56.400 0.051 0.000 0.804 32 E CB 0.101 29.799 29.700 -0.003 0.000 0.741 32 E HN 0.353 nan 8.360 nan 0.000 0.458 33 D N 0.628 121.109 120.400 0.134 0.000 2.738 33 D HA -0.011 4.630 4.640 0.002 0.000 0.246 33 D C -0.110 176.318 176.300 0.214 0.000 1.270 33 D CA 0.066 54.182 54.000 0.194 0.000 0.833 33 D CB 0.318 41.304 40.800 0.310 0.000 1.040 33 D HN 0.282 nan 8.370 nan 0.000 0.487 34 D N -0.595 119.888 120.400 0.137 0.000 2.363 34 D HA -0.161 4.480 4.640 0.002 0.000 0.220 34 D C 1.606 177.832 176.300 -0.122 0.000 0.994 34 D CA 0.360 54.432 54.000 0.120 0.000 0.890 34 D CB -0.374 40.538 40.800 0.187 0.000 0.906 34 D HN 0.206 nan 8.370 nan 0.000 0.530 35 E N -0.395 119.600 120.200 -0.343 0.000 2.274 35 E HA -0.160 4.191 4.350 0.002 0.000 0.194 35 E C 0.699 177.029 176.600 -0.450 0.000 0.996 35 E CA -0.302 55.539 56.400 -0.932 0.000 0.840 35 E CB -1.765 27.598 29.700 -0.561 0.000 0.772 35 E HN 0.642 nan 8.360 nan 0.000 0.491 36 Y N 2.655 122.801 120.300 -0.256 0.000 2.895 36 Y HA -0.061 4.490 4.550 0.002 0.000 0.334 36 Y C 0.484 176.238 175.900 -0.243 0.000 1.261 36 Y CA 1.040 58.995 58.100 -0.242 0.000 1.560 36 Y CB -0.091 38.139 38.460 -0.384 0.000 1.253 36 Y HN 0.282 nan 8.280 nan 0.000 0.582 37 E N 4.222 123.990 120.200 -0.720 0.000 2.240 37 E HA -0.490 3.862 4.350 0.002 0.000 0.194 37 E C -0.105 176.344 176.600 -0.252 0.000 1.385 37 E CA 0.853 56.903 56.400 -0.584 0.000 0.686 37 E CB -1.525 27.698 29.700 -0.795 0.000 1.125 37 E HN 0.925 nan 8.360 nan 0.000 0.359 38 N N -0.116 118.487 118.700 -0.161 0.000 2.700 38 N HA -0.290 4.451 4.740 0.002 0.000 0.265 38 N C -0.543 175.071 175.510 0.173 0.000 0.975 38 N CA 1.337 54.397 53.050 0.015 0.000 0.800 38 N CB -0.839 37.678 38.487 0.051 0.000 0.908 38 N HN 0.593 nan 8.380 nan 0.000 0.551 39 Y N -3.361 116.927 120.300 -0.020 0.000 4.569 39 Y HA -0.312 4.240 4.550 0.002 0.000 0.237 39 Y C 1.136 177.044 175.900 0.013 0.000 1.090 39 Y CA 0.502 58.612 58.100 0.018 0.000 2.052 39 Y CB -1.561 36.914 38.460 0.026 0.000 1.621 39 Y HN 0.323 nan 8.280 nan 0.000 0.682 40 I N -0.428 120.173 120.570 0.052 0.000 2.226 40 I HA -0.013 4.158 4.170 0.002 0.000 0.245 40 I C 1.924 178.084 176.117 0.070 0.000 1.100 40 I CA 2.068 63.394 61.300 0.042 0.000 1.374 40 I CB -1.281 36.705 38.000 -0.024 0.000 1.057 40 I HN 0.547 nan 8.210 nan 0.000 0.413 41 G N -0.860 107.979 108.800 0.065 0.000 2.757 41 G HA2 -0.296 3.665 3.960 0.002 0.000 0.638 41 G HA3 -0.296 3.665 3.960 0.002 0.000 0.638 41 G C 0.012 175.013 174.900 0.167 0.000 1.344 41 G CA -0.037 45.150 45.100 0.145 0.000 0.855 41 G HN 0.170 nan 8.290 nan 0.000 0.537 42 Y N 1.668 121.986 120.300 0.030 0.000 2.466 42 Y HA 0.281 4.832 4.550 0.002 0.000 0.272 42 Y C 2.672 178.449 175.900 -0.204 0.000 1.169 42 Y CA 1.468 59.465 58.100 -0.172 0.000 1.285 42 Y CB 0.305 38.346 38.460 -0.697 0.000 1.078 42 Y HN 0.791 nan 8.280 nan 0.000 0.523 43 G N 1.424 110.234 108.800 0.017 0.000 2.480 43 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 43 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 43 G C -0.577 174.330 174.900 0.011 0.000 1.200 43 G CA 0.850 45.942 45.100 -0.012 0.000 0.782 43 G HN 0.263 nan 8.290 nan 0.000 0.554 44 P HA -0.045 nan 4.420 nan 0.000 0.215 44 P C 1.592 178.929 177.300 0.062 0.000 1.153 44 P CA 1.475 64.608 63.100 0.055 0.000 0.853 44 P CB 0.021 31.761 31.700 0.066 0.000 0.788 45 E N -0.441 119.794 120.200 0.058 0.000 2.110 45 E HA -0.152 4.199 4.350 0.002 0.000 0.193 45 E C 1.858 178.477 176.600 0.031 0.000 0.988 45 E CA 0.836 57.272 56.400 0.060 0.000 0.804 45 E CB -0.524 29.230 29.700 0.092 0.000 0.745 45 E HN 0.143 nan 8.360 nan 0.000 0.458 46 L N -0.054 121.166 121.223 -0.006 0.000 2.093 46 L HA -0.145 4.196 4.340 0.002 0.000 0.208 46 L C 2.406 179.326 176.870 0.083 0.000 1.085 46 L CA 0.484 55.319 54.840 -0.008 0.000 0.755 46 L CB -0.255 41.750 42.059 -0.089 0.000 0.904 46 L HN 0.106 nan 8.230 nan 0.000 0.435 47 V N -0.025 119.955 119.914 0.110 0.000 2.343 47 V HA -0.281 3.840 4.120 0.002 0.000 0.247 47 V C 2.667 178.937 176.094 0.293 0.000 1.051 47 V CA 1.859 64.291 62.300 0.220 0.000 1.036 47 V CB -0.643 31.253 31.823 0.120 0.000 0.654 47 V HN 0.453 nan 8.190 nan 0.000 0.451 48 R N -0.253 120.364 120.500 0.195 0.000 2.081 48 R HA -0.118 4.223 4.340 0.002 0.000 0.235 48 R C 2.381 178.715 176.300 0.057 0.000 1.131 48 R CA 1.439 57.668 56.100 0.215 0.000 0.960 48 R CB -0.309 30.032 30.300 0.068 0.000 0.856 48 R HN 0.453 nan 8.270 nan 0.000 0.436 49 L N 0.336 121.544 121.223 -0.026 0.000 1.990 49 L HA -0.205 4.137 4.340 0.002 0.000 0.213 49 L C 2.428 179.266 176.870 -0.054 0.000 1.072 49 L CA 1.824 56.575 54.840 -0.149 0.000 0.755 49 L CB -0.536 41.441 42.059 -0.137 0.000 0.889 49 L HN 0.403 nan 8.230 nan 0.000 0.432 50 A N -0.547 122.350 122.820 0.127 0.000 1.969 50 A HA -0.273 4.048 4.320 0.002 0.000 0.218 50 A C 2.121 179.859 177.584 0.258 0.000 1.169 50 A CA 1.440 53.587 52.037 0.184 0.000 0.635 50 A CB -0.975 18.171 19.000 0.242 0.000 0.810 50 A HN 0.825 nan 8.150 nan 0.000 0.445 51 W N -0.180 121.249 121.300 0.216 0.000 2.418 51 W HA -0.167 4.494 4.660 0.002 0.000 0.292 51 W C 1.513 178.215 176.519 0.306 0.000 1.213 51 W CA 1.621 59.137 57.345 0.284 0.000 1.283 51 W CB -0.460 29.229 29.460 0.383 0.000 1.119 51 W HN 0.483 nan 8.180 nan 0.000 0.542 52 H N 0.776 119.648 119.070 -0.329 0.000 2.462 52 H HA -0.052 4.506 4.556 0.002 0.000 0.292 52 H C 1.907 177.073 175.328 -0.270 0.000 1.049 52 H CA 1.581 57.326 56.048 -0.505 0.000 1.334 52 H CB -0.339 29.216 29.762 -0.344 0.000 1.404 52 H HN 0.116 nan 8.280 nan 0.000 0.544 53 I N -0.598 119.931 120.570 -0.069 0.000 2.617 53 I HA -0.109 4.062 4.170 0.002 0.000 0.256 53 I C 2.030 178.182 176.117 0.058 0.000 1.167 53 I CA 0.992 62.278 61.300 -0.022 0.000 1.469 53 I CB -0.192 37.795 38.000 -0.023 0.000 1.098 53 I HN 0.023 nan 8.210 nan 0.000 0.436 54 S N -0.087 115.652 115.700 0.066 0.000 2.456 54 S HA 0.090 4.561 4.470 0.002 0.000 0.224 54 S C 2.047 176.728 174.600 0.134 0.000 1.035 54 S CA 0.720 58.981 58.200 0.103 0.000 0.940 54 S CB -0.257 63.013 63.200 0.118 0.000 0.799 54 S HN 0.509 nan 8.310 nan 0.000 0.508 55 G N 1.883 110.697 108.800 0.023 0.000 2.625 55 G HA2 -0.115 3.846 3.960 0.002 0.000 0.214 55 G HA3 -0.115 3.846 3.960 0.002 0.000 0.214 55 G C 1.330 176.220 174.900 -0.016 0.000 1.132 55 G CA 1.312 46.370 45.100 -0.069 0.000 0.782 55 G HN 0.607 nan 8.290 nan 0.000 0.538 56 T N -3.775 110.798 114.554 0.032 0.000 3.148 56 T HA -0.003 4.349 4.350 0.002 0.000 0.253 56 T C 0.832 175.617 174.700 0.143 0.000 1.134 56 T CA -0.642 61.496 62.100 0.064 0.000 1.051 56 T CB -0.087 68.826 68.868 0.074 0.000 0.959 56 T HN 0.183 nan 8.240 nan 0.000 0.525 57 W N 3.169 124.460 121.300 -0.015 0.000 2.223 57 W HA 0.381 5.043 4.660 0.002 0.000 0.334 57 W C -0.516 175.964 176.519 -0.065 0.000 1.334 57 W CA -0.697 56.639 57.345 -0.015 0.000 1.246 57 W CB 0.272 29.730 29.460 -0.003 0.000 1.184 57 W HN 0.032 nan 8.180 nan 0.000 0.563 58 D N 5.279 125.350 120.400 -0.547 0.000 2.440 58 D HA 0.075 4.716 4.640 0.002 0.000 0.239 58 D C 0.940 176.494 176.300 -1.244 0.000 1.084 58 D CA -0.346 53.237 54.000 -0.694 0.000 0.843 58 D CB 1.275 41.889 40.800 -0.310 0.000 1.097 58 D HN 0.584 nan 8.370 nan 0.000 0.531 59 K N 2.465 121.895 120.400 -1.616 0.000 2.283 59 K HA -0.123 4.198 4.320 0.002 0.000 0.202 59 K C 0.835 176.953 176.600 -0.804 0.000 1.048 59 K CA 1.188 56.483 56.287 -1.654 0.000 0.948 59 K CB -0.151 31.541 32.500 -1.346 0.000 0.742 59 K HN 0.419 nan 8.250 nan 0.000 0.458 60 H N 0.938 119.750 119.070 -0.429 0.000 2.462 60 H HA -0.035 4.522 4.556 0.002 0.000 0.292 60 H C 0.483 175.700 175.328 -0.185 0.000 1.049 60 H CA 1.236 57.140 56.048 -0.241 0.000 1.334 60 H CB 0.174 29.822 29.762 -0.190 0.000 1.404 60 H HN 0.651 nan 8.280 nan 0.000 0.544 61 D N -1.991 118.340 120.400 -0.115 0.000 2.530 61 D HA -0.016 4.625 4.640 0.002 0.000 0.253 61 D C -0.095 176.158 176.300 -0.078 0.000 1.338 61 D CA -0.301 53.655 54.000 -0.072 0.000 0.806 61 D CB -0.941 39.833 40.800 -0.044 0.000 1.160 61 D HN 0.296 nan 8.370 nan 0.000 0.514 62 N N 0.378 119.001 118.700 -0.127 0.000 2.741 62 N HA -0.196 4.545 4.740 0.002 0.000 0.250 62 N C -0.620 174.958 175.510 0.114 0.000 1.115 62 N CA 0.818 53.896 53.050 0.047 0.000 0.724 62 N CB -0.923 37.596 38.487 0.053 0.000 1.090 62 N HN 0.552 nan 8.380 nan 0.000 0.558 63 T N -2.394 112.175 114.554 0.024 0.000 2.874 63 T HA 0.632 4.983 4.350 0.002 0.000 0.281 63 T C 1.247 176.057 174.700 0.183 0.000 0.994 63 T CA 0.177 62.341 62.100 0.106 0.000 1.015 63 T CB 1.788 70.680 68.868 0.042 0.000 1.028 63 T HN 0.659 nan 8.240 nan 0.000 0.523 64 G N 0.208 109.133 108.800 0.208 0.000 2.601 64 G HA2 0.323 4.285 3.960 0.002 0.000 0.252 64 G HA3 0.323 4.285 3.960 0.002 0.000 0.252 64 G C 0.379 175.481 174.900 0.337 0.000 1.294 64 G CA 0.083 45.322 45.100 0.232 0.000 0.912 64 G HN 2.788 nan 8.290 nan 0.000 0.574 65 G N -2.989 105.997 108.800 0.310 0.000 2.699 65 G HA2 0.337 4.299 3.960 0.002 0.000 0.686 65 G HA3 0.337 4.299 3.960 0.002 0.000 0.686 65 G C 1.111 176.102 174.900 0.151 0.000 1.301 65 G CA 1.052 46.289 45.100 0.228 0.000 0.816 65 G HN 2.467 nan 8.290 nan 0.000 0.595 66 S N -0.703 115.047 115.700 0.083 0.000 2.447 66 S HA -0.129 4.342 4.470 0.002 0.000 0.233 66 S C 1.943 176.611 174.600 0.115 0.000 1.006 66 S CA 1.923 60.189 58.200 0.110 0.000 0.957 66 S CB -0.338 62.903 63.200 0.070 0.000 0.773 66 S HN 1.503 nan 8.310 nan 0.000 0.507 67 Y N 2.750 123.009 120.300 -0.068 0.000 2.151 67 Y HA -0.029 4.523 4.550 0.002 0.000 0.284 67 Y C 2.339 178.174 175.900 -0.108 0.000 1.166 67 Y CA 1.543 59.563 58.100 -0.134 0.000 1.163 67 Y CB -0.911 37.392 38.460 -0.261 0.000 0.974 67 Y HN 0.350 nan 8.280 nan 0.000 0.511 68 G N -1.257 107.560 108.800 0.027 0.000 2.650 68 G HA2 0.146 4.107 3.960 0.002 0.000 0.214 68 G HA3 0.146 4.107 3.960 0.002 0.000 0.214 68 G C 1.254 176.210 174.900 0.094 0.000 1.136 68 G CA 0.326 45.439 45.100 0.021 0.000 0.789 68 G HN 0.928 nan 8.290 nan 0.000 0.536 69 G N 0.307 109.198 108.800 0.152 0.000 2.249 69 G HA2 -0.297 3.664 3.960 0.002 0.000 0.273 69 G HA3 -0.297 3.664 3.960 0.002 0.000 0.273 69 G C 1.127 176.230 174.900 0.338 0.000 1.036 69 G CA 1.390 46.654 45.100 0.275 0.000 0.824 69 G HN 1.115 nan 8.290 nan 0.000 0.504 70 T N -3.598 111.153 114.554 0.329 0.000 3.085 70 T HA -0.033 4.318 4.350 0.002 0.000 0.263 70 T C 1.761 176.651 174.700 0.316 0.000 1.127 70 T CA 1.338 63.668 62.100 0.382 0.000 1.103 70 T CB -0.093 68.991 68.868 0.361 0.000 0.921 70 T HN 0.597 nan 8.240 nan 0.000 0.510 71 Y N 3.287 123.671 120.300 0.140 0.000 2.403 71 Y HA -0.102 4.449 4.550 0.002 0.000 0.291 71 Y C 2.473 178.364 175.900 -0.015 0.000 1.143 71 Y CA 1.097 59.180 58.100 -0.028 0.000 1.257 71 Y CB -0.263 38.002 38.460 -0.325 0.000 0.984 71 Y HN 0.290 nan 8.280 nan 0.000 0.550 72 R N -1.012 119.572 120.500 0.140 0.000 2.285 72 R HA -0.079 4.262 4.340 0.002 0.000 0.213 72 R C -0.501 175.773 176.300 -0.043 0.000 1.068 72 R CA 0.403 56.559 56.100 0.093 0.000 1.004 72 R CB -0.832 29.517 30.300 0.081 0.000 0.873 72 R HN 0.175 nan 8.270 nan 0.000 0.467 73 F N 2.866 122.904 119.950 0.147 0.000 2.394 73 F HA 0.223 4.751 4.527 0.002 0.000 0.340 73 F C 1.585 177.172 175.800 -0.356 0.000 1.105 73 F CA -1.386 56.618 58.000 0.007 0.000 1.124 73 F CB 1.645 40.635 39.000 -0.016 0.000 1.145 73 F HN -0.099 nan 8.300 nan 0.000 0.505 74 K N 2.216 122.357 120.400 -0.432 0.000 2.218 74 K HA -0.264 4.057 4.320 0.002 0.000 0.205 74 K C 1.666 177.805 176.600 -0.768 0.000 1.046 74 K CA 1.924 57.430 56.287 -1.302 0.000 0.933 74 K CB -0.198 31.887 32.500 -0.691 0.000 0.728 74 K HN 0.672 nan 8.250 nan 0.000 0.454 75 K N 1.287 121.480 120.400 -0.344 0.000 2.063 75 K HA -0.224 4.097 4.320 0.002 0.000 0.208 75 K C 2.167 178.631 176.600 -0.227 0.000 1.048 75 K CA 1.970 58.119 56.287 -0.230 0.000 0.928 75 K CB 0.005 32.433 32.500 -0.120 0.000 0.713 75 K HN 0.432 nan 8.250 nan 0.000 0.442 76 E N -0.382 119.690 120.200 -0.214 0.000 2.086 76 E HA -0.108 4.243 4.350 0.002 0.000 0.190 76 E C 1.744 178.177 176.600 -0.279 0.000 0.975 76 E CA 0.638 56.952 56.400 -0.144 0.000 0.813 76 E CB -0.125 29.570 29.700 -0.007 0.000 0.768 76 E HN 0.439 nan 8.360 nan 0.000 0.457 77 F N 0.174 119.769 119.950 -0.593 0.000 2.604 77 F HA 0.174 4.702 4.527 0.002 0.000 0.298 77 F C 1.025 176.611 175.800 -0.357 0.000 1.131 77 F CA 0.569 58.021 58.000 -0.913 0.000 1.457 77 F CB -0.586 37.600 39.000 -1.357 0.000 1.095 77 F HN -0.089 nan 8.300 nan 0.000 0.574 78 N N 0.040 118.558 118.700 -0.303 0.000 2.270 78 N HA -0.063 4.678 4.740 0.002 0.000 0.198 78 N C -0.215 175.258 175.510 -0.061 0.000 1.117 78 N CA -0.213 52.760 53.050 -0.128 0.000 0.845 78 N CB -0.123 38.231 38.487 -0.221 0.000 0.980 78 N HN 0.123 nan 8.380 nan 0.000 0.486 79 D N 1.512 121.883 120.400 -0.048 0.000 2.531 79 D HA -0.020 4.622 4.640 0.002 0.000 0.239 79 D C -1.476 174.849 176.300 0.042 0.000 1.144 79 D CA -1.639 52.361 54.000 -0.000 0.000 0.869 79 D CB 1.098 41.909 40.800 0.018 0.000 1.160 79 D HN 0.036 nan 8.370 nan 0.000 0.484 80 P HA -0.151 nan 4.420 nan 0.000 0.218 80 P C 1.121 178.473 177.300 0.086 0.000 1.152 80 P CA 1.223 64.355 63.100 0.054 0.000 0.857 80 P CB 0.194 31.917 31.700 0.038 0.000 0.787 81 S N -1.345 114.401 115.700 0.078 0.000 2.474 81 S HA -0.058 4.413 4.470 0.002 0.000 0.235 81 S C 1.331 176.063 174.600 0.221 0.000 0.997 81 S CA 0.830 59.092 58.200 0.102 0.000 0.949 81 S CB -0.680 62.512 63.200 -0.014 0.000 0.766 81 S HN 0.235 nan 8.310 nan 0.000 0.517 82 N N 1.275 120.105 118.700 0.217 0.000 2.230 82 N HA 0.290 5.032 4.740 0.002 0.000 0.202 82 N C 0.059 175.701 175.510 0.220 0.000 1.119 82 N CA -0.029 53.206 53.050 0.308 0.000 0.851 82 N CB 0.228 38.934 38.487 0.365 0.000 0.990 82 N HN 0.299 nan 8.380 nan 0.000 0.497 83 A N -0.114 122.809 122.820 0.172 0.000 2.520 83 A HA 0.449 4.770 4.320 0.002 0.000 0.245 83 A C 1.403 179.068 177.584 0.135 0.000 1.072 83 A CA 0.819 52.940 52.037 0.139 0.000 0.761 83 A CB -0.241 18.825 19.000 0.110 0.000 1.004 83 A HN 0.422 nan 8.150 nan 0.000 0.499 84 G N 0.918 109.793 108.800 0.126 0.000 2.159 84 G HA2 -0.193 3.769 3.960 0.002 0.000 0.227 84 G HA3 -0.193 3.769 3.960 0.002 0.000 0.227 84 G C 0.376 175.347 174.900 0.119 0.000 0.986 84 G CA 0.369 45.539 45.100 0.116 0.000 0.651 84 G HN 0.870 nan 8.290 nan 0.000 0.523 85 L N 1.021 122.322 121.223 0.130 0.000 2.766 85 L HA 0.171 4.512 4.340 0.002 0.000 0.242 85 L C 2.777 179.763 176.870 0.193 0.000 1.136 85 L CA 0.644 55.557 54.840 0.122 0.000 0.933 85 L CB 0.078 42.179 42.059 0.071 0.000 1.241 85 L HN 0.437 nan 8.230 nan 0.000 0.522 86 Q N 0.206 120.123 119.800 0.195 0.000 2.170 86 Q HA -0.177 4.164 4.340 0.002 0.000 0.203 86 Q C 0.941 177.077 176.000 0.228 0.000 0.976 86 Q CA 1.483 57.408 55.803 0.204 0.000 0.858 86 Q CB -0.366 28.462 28.738 0.150 0.000 0.907 86 Q HN 0.461 nan 8.270 nan 0.000 0.433 87 N N 1.352 120.182 118.700 0.217 0.000 2.216 87 N HA -0.059 4.683 4.740 0.002 0.000 0.183 87 N C 2.008 177.685 175.510 0.279 0.000 1.017 87 N CA 1.448 54.642 53.050 0.240 0.000 0.861 87 N CB -0.620 38.010 38.487 0.239 0.000 0.986 87 N HN 0.503 nan 8.380 nan 0.000 0.428 88 G N 0.272 109.224 108.800 0.254 0.000 2.422 88 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 88 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 88 G C 1.419 176.437 174.900 0.196 0.000 1.146 88 G CA 0.132 45.336 45.100 0.173 0.000 0.769 88 G HN 0.308 nan 8.290 nan 0.000 0.547 89 F N 0.981 120.974 119.950 0.071 0.000 2.095 89 F HA -0.010 4.519 4.527 0.002 0.000 0.298 89 F C 2.726 178.568 175.800 0.071 0.000 1.104 89 F CA 1.850 59.898 58.000 0.080 0.000 1.232 89 F CB 0.069 39.122 39.000 0.088 0.000 0.987 89 F HN 0.058 nan 8.300 nan 0.000 0.475 90 K N -0.449 119.965 120.400 0.023 0.000 2.148 90 K HA -0.205 4.116 4.320 0.002 0.000 0.204 90 K C 1.986 178.502 176.600 -0.140 0.000 1.050 90 K CA 1.441 57.658 56.287 -0.117 0.000 0.942 90 K CB -0.451 32.045 32.500 -0.008 0.000 0.724 90 K HN 0.339 nan 8.250 nan 0.000 0.446 91 F N 1.290 121.075 119.950 -0.274 0.000 2.120 91 F HA -0.227 4.301 4.527 0.002 0.000 0.300 91 F C 1.477 177.096 175.800 -0.303 0.000 1.095 91 F CA 1.556 59.309 58.000 -0.411 0.000 1.249 91 F CB -0.049 38.557 39.000 -0.657 0.000 0.995 91 F HN -0.050 nan 8.300 nan 0.000 0.480 92 L N -0.343 120.871 121.223 -0.014 0.000 2.341 92 L HA -0.070 4.271 4.340 0.002 0.000 0.214 92 L C 2.236 178.996 176.870 -0.183 0.000 1.115 92 L CA 0.628 55.432 54.840 -0.060 0.000 0.820 92 L CB -0.606 41.500 42.059 0.080 0.000 0.944 92 L HN 0.168 nan 8.230 nan 0.000 0.452 93 E N 0.731 120.767 120.200 -0.274 0.000 2.033 93 E HA -0.220 4.131 4.350 0.002 0.000 0.199 93 E C -0.638 175.850 176.600 -0.186 0.000 1.011 93 E CA 1.583 57.820 56.400 -0.272 0.000 0.815 93 E CB -0.972 28.523 29.700 -0.342 0.000 0.755 93 E HN 0.436 nan 8.360 nan 0.000 0.451 94 P HA -0.131 nan 4.420 nan 0.000 0.218 94 P C 1.466 178.660 177.300 -0.177 0.000 1.149 94 P CA 1.219 64.201 63.100 -0.197 0.000 0.817 94 P CB -0.093 31.469 31.700 -0.229 0.000 0.785 95 I N -0.853 119.610 120.570 -0.178 0.000 2.315 95 I HA -0.234 3.938 4.170 0.002 0.000 0.248 95 I C 2.706 178.821 176.117 -0.003 0.000 1.117 95 I CA 1.374 62.620 61.300 -0.090 0.000 1.404 95 I CB -0.905 37.023 38.000 -0.119 0.000 1.071 95 I HN 0.072 nan 8.210 nan 0.000 0.419 96 H N 1.088 120.058 119.070 -0.167 0.000 2.352 96 H HA -0.180 4.377 4.556 0.002 0.000 0.299 96 H C 2.322 177.533 175.328 -0.196 0.000 1.097 96 H CA 1.140 57.074 56.048 -0.191 0.000 1.311 96 H CB 0.312 29.953 29.762 -0.201 0.000 1.377 96 H HN 0.074 nan 8.280 nan 0.000 0.504 97 K N 0.647 120.997 120.400 -0.083 0.000 2.097 97 K HA -0.182 4.139 4.320 0.002 0.000 0.206 97 K C 2.088 178.560 176.600 -0.213 0.000 1.049 97 K CA 1.372 57.562 56.287 -0.162 0.000 0.933 97 K CB -0.076 32.329 32.500 -0.157 0.000 0.717 97 K HN 0.489 nan 8.250 nan 0.000 0.442 98 E N -0.722 119.311 120.200 -0.279 0.000 2.106 98 E HA -0.117 4.234 4.350 0.002 0.000 0.192 98 E C -0.293 175.821 176.600 -0.809 0.000 0.984 98 E CA 0.792 56.867 56.400 -0.543 0.000 0.806 98 E CB 0.184 29.492 29.700 -0.654 0.000 0.750 98 E HN 0.099 nan 8.360 nan 0.000 0.458 99 F N 0.035 119.834 119.950 -0.251 0.000 2.449 99 F HA 0.322 4.850 4.527 0.002 0.000 0.329 99 F C -2.069 173.376 175.800 -0.591 0.000 1.245 99 F CA -2.122 55.572 58.000 -0.510 0.000 1.193 99 F CB 1.647 40.193 39.000 -0.757 0.000 1.425 99 F HN -0.014 nan 8.300 nan 0.000 0.544 100 P HA -0.107 nan 4.420 nan 0.000 0.233 100 P C 1.442 178.714 177.300 -0.047 0.000 1.167 100 P CA 0.840 63.856 63.100 -0.140 0.000 0.770 100 P CB -0.097 31.545 31.700 -0.096 0.000 0.837 101 W N -1.111 120.243 121.300 0.090 0.000 2.678 101 W HA 0.206 4.867 4.660 0.002 0.000 0.256 101 W C 0.525 177.114 176.519 0.117 0.000 1.280 101 W CA -0.372 57.019 57.345 0.076 0.000 1.345 101 W CB -1.166 28.319 29.460 0.041 0.000 1.118 101 W HN -0.098 nan 8.180 nan 0.000 0.629 102 I N 3.500 123.871 120.570 -0.332 0.000 2.581 102 I HA 0.045 4.216 4.170 0.002 0.000 0.288 102 I C 1.147 177.302 176.117 0.064 0.000 1.047 102 I CA -0.147 61.074 61.300 -0.131 0.000 1.374 102 I CB 1.230 38.903 38.000 -0.544 0.000 1.423 102 I HN -0.127 nan 8.210 nan 0.000 0.549 103 S N 3.991 119.750 115.700 0.097 0.000 2.600 103 S HA 0.156 4.627 4.470 0.002 0.000 0.265 103 S C 0.950 175.449 174.600 -0.168 0.000 1.325 103 S CA -0.405 57.812 58.200 0.027 0.000 1.002 103 S CB 1.548 64.747 63.200 -0.001 0.000 0.921 103 S HN 0.708 nan 8.310 nan 0.000 0.554 104 S N 1.904 117.504 115.700 -0.168 0.000 2.356 104 S HA 0.005 4.476 4.470 0.002 0.000 0.223 104 S C 2.136 176.302 174.600 -0.723 0.000 1.032 104 S CA 1.173 59.050 58.200 -0.537 0.000 1.005 104 S CB -1.177 61.902 63.200 -0.202 0.000 0.867 104 S HN 0.958 nan 8.310 nan 0.000 0.449 105 G N 1.729 110.386 108.800 -0.239 0.000 2.422 105 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 105 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 105 G C 1.017 175.913 174.900 -0.006 0.000 1.146 105 G CA 0.962 46.039 45.100 -0.037 0.000 0.769 105 G HN 0.358 nan 8.290 nan 0.000 0.547 106 D N -0.041 120.362 120.400 0.006 0.000 2.117 106 D HA -0.093 4.548 4.640 0.002 0.000 0.197 106 D C 2.356 178.742 176.300 0.142 0.000 0.987 106 D CA 0.517 54.676 54.000 0.265 0.000 0.829 106 D CB -0.245 40.779 40.800 0.373 0.000 0.961 106 D HN 0.247 nan 8.370 nan 0.000 0.460 107 L N -0.273 120.813 121.223 -0.228 0.000 2.027 107 L HA -0.062 4.279 4.340 0.002 0.000 0.206 107 L C 2.069 178.822 176.870 -0.195 0.000 1.074 107 L CA 1.491 56.109 54.840 -0.368 0.000 0.745 107 L CB -0.738 40.879 42.059 -0.736 0.000 0.898 107 L HN 0.001 nan 8.230 nan 0.000 0.433 108 F N -1.355 118.588 119.950 -0.012 0.000 2.134 108 F HA -0.194 4.334 4.527 0.002 0.000 0.299 108 F C 2.709 178.535 175.800 0.045 0.000 1.097 108 F CA 1.024 59.034 58.000 0.016 0.000 1.264 108 F CB -0.832 38.186 39.000 0.029 0.000 1.001 108 F HN 0.033 nan 8.300 nan 0.000 0.479 109 S N 0.544 116.408 115.700 0.274 0.000 2.359 109 S HA -0.194 4.277 4.470 0.002 0.000 0.224 109 S C 1.944 176.671 174.600 0.212 0.000 1.035 109 S CA 1.133 59.499 58.200 0.277 0.000 1.018 109 S CB -0.503 62.951 63.200 0.423 0.000 0.876 109 S HN 0.200 nan 8.310 nan 0.000 0.448 110 L N 1.766 123.023 121.223 0.057 0.000 2.131 110 L HA 0.069 4.410 4.340 0.002 0.000 0.210 110 L C 2.244 178.993 176.870 -0.201 0.000 1.092 110 L CA 1.922 56.544 54.840 -0.364 0.000 0.759 110 L CB -1.425 40.224 42.059 -0.682 0.000 0.903 110 L HN 0.333 nan 8.230 nan 0.000 0.435 111 G N -0.963 107.788 108.800 -0.082 0.000 2.469 111 G HA2 -0.281 3.680 3.960 0.002 0.000 0.219 111 G HA3 -0.281 3.680 3.960 0.002 0.000 0.219 111 G C 1.493 176.399 174.900 0.009 0.000 1.150 111 G CA 0.729 45.807 45.100 -0.038 0.000 0.763 111 G HN 0.579 nan 8.290 nan 0.000 0.561 112 G N 0.015 108.887 108.800 0.120 0.000 2.396 112 G HA2 -0.033 3.929 3.960 0.002 0.000 0.214 112 G HA3 -0.033 3.929 3.960 0.002 0.000 0.214 112 G C 1.770 176.848 174.900 0.297 0.000 1.166 112 G CA 1.000 46.257 45.100 0.261 0.000 0.793 112 G HN 0.309 nan 8.290 nan 0.000 0.533 113 V N 1.290 121.365 119.914 0.268 0.000 2.287 113 V HA -0.217 3.904 4.120 0.002 0.000 0.248 113 V C 3.182 179.356 176.094 0.134 0.000 1.053 113 V CA 2.461 64.919 62.300 0.263 0.000 1.027 113 V CB -0.981 30.989 31.823 0.246 0.000 0.646 113 V HN 0.387 nan 8.190 nan 0.000 0.447 114 T N 0.405 114.941 114.554 -0.031 0.000 2.652 114 T HA -0.210 4.141 4.350 0.002 0.000 0.267 114 T C 2.080 176.666 174.700 -0.190 0.000 1.039 114 T CA 1.759 63.683 62.100 -0.293 0.000 1.153 114 T CB -0.558 67.947 68.868 -0.605 0.000 0.863 114 T HN 0.586 nan 8.240 nan 0.000 0.428 115 A N 0.927 123.676 122.820 -0.117 0.000 1.892 115 A HA -0.105 4.216 4.320 0.002 0.000 0.218 115 A C 2.616 180.153 177.584 -0.078 0.000 1.188 115 A CA 1.693 53.681 52.037 -0.081 0.000 0.631 115 A CB -1.150 17.821 19.000 -0.048 0.000 0.822 115 A HN 0.361 nan 8.150 nan 0.000 0.447 116 V N -0.169 119.681 119.914 -0.106 0.000 2.358 116 V HA -0.296 3.826 4.120 0.002 0.000 0.246 116 V C 2.668 178.610 176.094 -0.254 0.000 1.047 116 V CA 2.230 64.350 62.300 -0.300 0.000 1.035 116 V CB -0.811 30.730 31.823 -0.470 0.000 0.658 116 V HN 0.642 nan 8.190 nan 0.000 0.452 117 Q N -0.684 119.063 119.800 -0.090 0.000 2.079 117 Q HA -0.184 4.157 4.340 0.002 0.000 0.200 117 Q C 2.265 178.293 176.000 0.047 0.000 0.974 117 Q CA 1.246 57.057 55.803 0.014 0.000 0.840 117 Q CB -0.162 28.699 28.738 0.205 0.000 0.898 117 Q HN 0.571 nan 8.270 nan 0.000 0.430 118 E N 0.236 120.455 120.200 0.032 0.000 2.268 118 E HA -0.069 4.283 4.350 0.002 0.000 0.195 118 E C 1.255 177.879 176.600 0.041 0.000 0.995 118 E CA 0.783 57.206 56.400 0.038 0.000 0.836 118 E CB 0.056 29.747 29.700 -0.016 0.000 0.763 118 E HN 0.447 nan 8.360 nan 0.000 0.491 119 M N 0.124 119.738 119.600 0.022 0.000 2.571 119 M HA 0.067 4.548 4.480 0.002 0.000 0.235 119 M C -0.306 176.050 176.300 0.094 0.000 1.216 119 M CA 0.218 55.554 55.300 0.060 0.000 0.979 119 M CB 0.071 32.711 32.600 0.067 0.000 1.616 119 M HN -0.072 nan 8.290 nan 0.000 0.469 120 Q N -1.150 118.697 119.800 0.079 0.000 2.493 120 Q HA -0.134 4.207 4.340 0.002 0.000 0.260 120 Q C 0.470 176.563 176.000 0.154 0.000 0.905 120 Q CA 0.344 56.224 55.803 0.128 0.000 1.140 120 Q CB -2.187 26.647 28.738 0.159 0.000 1.435 120 Q HN 0.758 nan 8.270 nan 0.000 0.581 121 G N 1.028 109.788 108.800 -0.067 0.000 2.525 121 G HA2 0.544 4.506 3.960 0.002 0.000 0.287 121 G HA3 0.544 4.506 3.960 0.002 0.000 0.287 121 G C -2.281 172.376 174.900 -0.404 0.000 1.350 121 G CA -0.849 43.978 45.100 -0.455 0.000 1.039 121 G HN 0.021 nan 8.290 nan 0.000 0.513 122 P HA 0.148 nan 4.420 nan 0.000 0.269 122 P C -0.531 176.675 177.300 -0.156 0.000 1.215 122 P CA -0.328 62.599 63.100 -0.289 0.000 0.780 122 P CB 0.705 32.187 31.700 -0.364 0.000 0.898 123 K N 2.383 122.771 120.400 -0.020 0.000 2.448 123 K HA 0.212 4.533 4.320 0.002 0.000 0.278 123 K C 0.303 176.912 176.600 0.015 0.000 1.009 123 K CA 0.224 56.519 56.287 0.014 0.000 0.995 123 K CB 0.043 32.558 32.500 0.026 0.000 0.917 123 K HN 0.472 nan 8.250 nan 0.000 0.481 124 I N 5.612 126.224 120.570 0.070 0.000 2.411 124 I HA 0.196 4.367 4.170 0.002 0.000 0.284 124 I C -2.228 173.970 176.117 0.135 0.000 1.012 124 I CA -2.437 58.927 61.300 0.106 0.000 1.119 124 I CB 1.662 39.781 38.000 0.198 0.000 1.261 124 I HN 0.151 nan 8.210 nan 0.000 0.448 125 P HA 0.003 nan 4.420 nan 0.000 0.269 125 P C -1.171 176.201 177.300 0.120 0.000 1.209 125 P CA 0.200 63.313 63.100 0.022 0.000 0.776 125 P CB 0.533 32.185 31.700 -0.080 0.000 0.876 126 W N 3.731 124.977 121.300 -0.091 0.000 3.033 126 W HA 0.523 5.185 4.660 0.002 0.000 0.336 126 W C -1.126 175.299 176.519 -0.157 0.000 1.173 126 W CA -0.609 56.722 57.345 -0.023 0.000 1.185 126 W CB 1.776 31.384 29.460 0.245 0.000 1.425 126 W HN 0.198 nan 8.180 nan 0.000 0.536 127 R N 3.695 123.557 120.500 -1.063 0.000 2.686 127 R HA 0.588 4.930 4.340 0.002 0.000 0.283 127 R C -0.363 174.998 176.300 -1.565 0.000 0.978 127 R CA -0.745 54.689 56.100 -1.109 0.000 0.897 127 R CB 1.385 31.100 30.300 -0.975 0.000 1.192 127 R HN 0.681 nan 8.270 nan 0.000 0.457 128 C N -0.879 117.779 119.300 -1.070 0.000 2.352 128 C HA 0.932 5.393 4.460 0.002 0.000 0.387 128 C C 1.345 176.218 174.990 -0.195 0.000 1.294 128 C CA 0.517 59.095 59.018 -0.734 0.000 2.137 128 C CB 0.633 28.085 27.740 -0.480 0.000 2.146 128 C HN 1.051 nan 8.230 nan 0.000 0.559 129 G N 0.210 109.005 108.800 -0.008 0.000 2.205 129 G HA2 -0.107 3.855 3.960 0.002 0.000 0.180 129 G HA3 -0.107 3.855 3.960 0.002 0.000 0.180 129 G C 0.010 174.892 174.900 -0.029 0.000 1.004 129 G CA -0.264 44.869 45.100 0.055 0.000 0.670 129 G HN 0.957 nan 8.290 nan 0.000 0.496 130 R N 0.038 120.472 120.500 -0.111 0.000 2.590 130 R HA 0.470 4.811 4.340 0.002 0.000 0.274 130 R C -0.202 175.815 176.300 -0.472 0.000 1.061 130 R CA 0.139 56.007 56.100 -0.386 0.000 1.081 130 R CB 1.216 31.366 30.300 -0.251 0.000 0.984 130 R HN 0.094 nan 8.270 nan 0.000 0.448 131 V N 2.897 122.232 119.914 -0.965 0.000 2.444 131 V HA 0.093 4.214 4.120 0.002 0.000 0.294 131 V C -0.481 175.373 176.094 -0.400 0.000 1.022 131 V CA -1.002 60.997 62.300 -0.501 0.000 0.850 131 V CB 1.759 33.408 31.823 -0.290 0.000 0.992 131 V HN 0.673 nan 8.190 nan 0.000 0.426 132 D N 2.656 122.969 120.400 -0.145 0.000 2.472 132 D HA 0.300 4.941 4.640 0.002 0.000 0.237 132 D C 0.237 176.560 176.300 0.039 0.000 1.141 132 D CA 0.929 54.911 54.000 -0.030 0.000 0.875 132 D CB 0.795 41.617 40.800 0.036 0.000 1.192 132 D HN 0.571 nan 8.370 nan 0.000 0.450 133 T N 1.968 116.594 114.554 0.120 0.000 2.893 133 T HA 0.522 4.873 4.350 0.002 0.000 0.291 133 T C -2.396 172.463 174.700 0.264 0.000 1.028 133 T CA -1.418 60.786 62.100 0.172 0.000 0.995 133 T CB 1.885 70.847 68.868 0.155 0.000 1.051 133 T HN 0.107 nan 8.240 nan 0.000 0.470 134 P HA 0.230 nan 4.420 nan 0.000 0.273 134 P C 0.777 177.982 177.300 -0.158 0.000 1.250 134 P CA -0.270 62.904 63.100 0.123 0.000 0.793 134 P CB 0.600 32.322 31.700 0.038 0.000 1.011 135 E N 0.742 120.499 120.200 -0.739 0.000 2.114 135 E HA -0.278 4.074 4.350 0.002 0.000 0.199 135 E C 0.902 177.164 176.600 -0.565 0.000 1.008 135 E CA 2.050 57.609 56.400 -1.401 0.000 0.810 135 E CB -0.419 28.680 29.700 -1.001 0.000 0.739 135 E HN 0.513 nan 8.360 nan 0.000 0.456 136 D N -1.256 118.974 120.400 -0.284 0.000 2.363 136 D HA -0.101 4.541 4.640 0.002 0.000 0.226 136 D C 1.317 177.575 176.300 -0.070 0.000 1.020 136 D CA 1.151 55.063 54.000 -0.146 0.000 0.892 136 D CB -0.329 40.419 40.800 -0.087 0.000 0.900 136 D HN 0.240 nan 8.370 nan 0.000 0.531 137 T N -4.068 110.458 114.554 -0.046 0.000 3.069 137 T HA 0.094 4.446 4.350 0.002 0.000 0.252 137 T C 0.614 175.356 174.700 0.070 0.000 1.053 137 T CA -0.473 61.655 62.100 0.047 0.000 0.964 137 T CB -0.606 68.332 68.868 0.118 0.000 1.005 137 T HN -0.061 nan 8.240 nan 0.000 0.532 138 T N 5.630 120.198 114.554 0.022 0.000 2.888 138 T HA 0.314 4.666 4.350 0.002 0.000 0.301 138 T C -2.399 172.334 174.700 0.055 0.000 1.001 138 T CA -0.912 61.236 62.100 0.080 0.000 1.147 138 T CB 0.812 69.716 68.868 0.061 0.000 0.931 138 T HN 0.282 nan 8.240 nan 0.000 0.541 139 P HA 0.208 nan 4.420 nan 0.000 0.275 139 P C -0.394 176.923 177.300 0.028 0.000 1.227 139 P CA -0.541 62.591 63.100 0.054 0.000 0.781 139 P CB 0.686 32.431 31.700 0.073 0.000 0.906 140 D N 1.691 122.098 120.400 0.013 0.000 2.390 140 D HA 0.015 4.657 4.640 0.002 0.000 0.236 140 D C 0.622 176.925 176.300 0.005 0.000 1.189 140 D CA 0.501 54.502 54.000 0.001 0.000 0.887 140 D CB 0.228 41.027 40.800 -0.000 0.000 1.198 140 D HN 0.373 nan 8.370 nan 0.000 0.444 141 N N -0.444 118.254 118.700 -0.004 0.000 2.381 141 N HA 0.255 4.997 4.740 0.002 0.000 0.241 141 N C 1.073 176.590 175.510 0.010 0.000 1.279 141 N CA 0.396 53.445 53.050 -0.001 0.000 0.896 141 N CB 0.590 39.072 38.487 -0.008 0.000 1.118 141 N HN 0.588 nan 8.380 nan 0.000 0.438 142 G N 0.365 109.174 108.800 0.015 0.000 2.168 142 G HA2 -0.233 3.728 3.960 0.002 0.000 0.197 142 G HA3 -0.233 3.728 3.960 0.002 0.000 0.197 142 G C 0.724 175.660 174.900 0.061 0.000 0.997 142 G CA -0.316 44.805 45.100 0.035 0.000 0.658 142 G HN 0.587 nan 8.290 nan 0.000 0.513 143 R N -0.549 119.978 120.500 0.045 0.000 2.280 143 R HA 0.377 4.718 4.340 0.002 0.000 0.195 143 R C 0.984 177.378 176.300 0.156 0.000 0.935 143 R CA 0.068 56.219 56.100 0.086 0.000 1.033 143 R CB 0.224 30.546 30.300 0.037 0.000 0.964 143 R HN 0.388 nan 8.270 nan 0.000 0.489 144 L N 2.513 123.747 121.223 0.018 0.000 2.379 144 L HA 0.348 4.689 4.340 0.002 0.000 0.269 144 L C -1.984 174.808 176.870 -0.130 0.000 1.084 144 L CA -2.304 52.475 54.840 -0.102 0.000 0.802 144 L CB 0.653 42.468 42.059 -0.408 0.000 1.175 144 L HN -0.154 nan 8.230 nan 0.000 0.448 145 P HA 0.116 nan 4.420 nan 0.000 0.275 145 P C -1.397 175.848 177.300 -0.092 0.000 1.228 145 P CA -0.477 62.274 63.100 -0.582 0.000 0.786 145 P CB 0.761 31.825 31.700 -1.061 0.000 0.927 146 D N 1.062 121.465 120.400 0.005 0.000 2.304 146 D HA 0.235 4.876 4.640 0.002 0.000 0.247 146 D C 1.027 177.310 176.300 -0.029 0.000 1.089 146 D CA -0.326 53.651 54.000 -0.037 0.000 0.910 146 D CB 1.283 41.990 40.800 -0.155 0.000 1.199 146 D HN 0.338 nan 8.370 nan 0.000 0.426 147 A N 1.280 124.123 122.820 0.038 0.000 2.178 147 A HA -0.077 4.244 4.320 0.002 0.000 0.211 147 A C 1.346 178.931 177.584 0.003 0.000 1.157 147 A CA 0.375 52.416 52.037 0.007 0.000 0.780 147 A CB 0.108 19.029 19.000 -0.131 0.000 0.828 147 A HN 0.361 nan 8.150 nan 0.000 0.476 148 D N 0.214 120.639 120.400 0.042 0.000 2.352 148 D HA 0.098 4.740 4.640 0.002 0.000 0.236 148 D C 0.429 176.731 176.300 0.002 0.000 1.148 148 D CA 0.321 54.366 54.000 0.075 0.000 0.844 148 D CB 0.022 40.877 40.800 0.091 0.000 0.933 148 D HN 0.265 nan 8.370 nan 0.000 0.507 149 K N 0.153 120.523 120.400 -0.050 0.000 2.354 149 K HA 0.332 4.654 4.320 0.002 0.000 0.238 149 K C 0.015 176.688 176.600 0.122 0.000 1.068 149 K CA -0.729 55.514 56.287 -0.073 0.000 0.925 149 K CB 1.027 33.240 32.500 -0.479 0.000 1.286 149 K HN 0.047 nan 8.250 nan 0.000 0.500 150 D N -1.535 118.980 120.400 0.191 0.000 2.592 150 D HA 0.335 4.976 4.640 0.002 0.000 0.259 150 D C 0.680 177.168 176.300 0.314 0.000 1.144 150 D CA -0.654 53.491 54.000 0.242 0.000 1.080 150 D CB 0.350 41.272 40.800 0.203 0.000 1.225 150 D HN 0.353 nan 8.370 nan 0.000 0.619 151 A N -0.360 122.631 122.820 0.285 0.000 1.933 151 A HA 0.079 4.400 4.320 0.002 0.000 0.218 151 A C 2.051 179.831 177.584 0.326 0.000 1.175 151 A CA 2.054 54.309 52.037 0.364 0.000 0.628 151 A CB -1.577 17.603 19.000 0.299 0.000 0.814 151 A HN 0.659 nan 8.150 nan 0.000 0.444 152 G N -1.678 107.264 108.800 0.236 0.000 2.422 152 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 152 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 152 G C 1.528 176.581 174.900 0.257 0.000 1.146 152 G CA 1.252 46.470 45.100 0.197 0.000 0.769 152 G HN 0.620 nan 8.290 nan 0.000 0.547 153 Y N 1.148 121.562 120.300 0.190 0.000 2.145 153 Y HA -0.118 4.433 4.550 0.002 0.000 0.286 153 Y C 2.790 178.863 175.900 0.287 0.000 1.145 153 Y CA 1.714 59.936 58.100 0.204 0.000 1.148 153 Y CB -0.374 38.185 38.460 0.165 0.000 0.981 153 Y HN 0.029 nan 8.280 nan 0.000 0.507 154 V N 1.381 121.535 119.914 0.400 0.000 2.287 154 V HA -0.345 3.776 4.120 0.002 0.000 0.248 154 V C 2.588 178.967 176.094 0.475 0.000 1.053 154 V CA 2.434 64.995 62.300 0.434 0.000 1.027 154 V CB -0.818 31.282 31.823 0.462 0.000 0.646 154 V HN 0.435 nan 8.190 nan 0.000 0.447 155 R N -0.336 120.422 120.500 0.430 0.000 2.070 155 R HA -0.183 4.158 4.340 0.002 0.000 0.233 155 R C 2.381 178.829 176.300 0.246 0.000 1.137 155 R CA 2.299 58.620 56.100 0.369 0.000 0.945 155 R CB -0.684 29.751 30.300 0.224 0.000 0.845 155 R HN 0.495 nan 8.270 nan 0.000 0.430 156 T N 0.775 115.423 114.554 0.156 0.000 2.684 156 T HA -0.193 4.158 4.350 0.002 0.000 0.267 156 T C 1.339 176.047 174.700 0.014 0.000 1.036 156 T CA 1.685 63.828 62.100 0.072 0.000 1.148 156 T CB -0.427 68.472 68.868 0.052 0.000 0.863 156 T HN 0.348 nan 8.240 nan 0.000 0.436 157 F N 0.879 120.700 119.950 -0.216 0.000 2.065 157 F HA -0.146 4.382 4.527 0.002 0.000 0.298 157 F C 1.734 177.432 175.800 -0.170 0.000 1.112 157 F CA 1.475 59.274 58.000 -0.335 0.000 1.212 157 F CB -0.430 38.198 39.000 -0.621 0.000 0.975 157 F HN 0.108 nan 8.300 nan 0.000 0.476 158 F N 0.950 120.930 119.950 0.049 0.000 2.502 158 F HA -0.099 4.430 4.527 0.002 0.000 0.298 158 F C 2.366 178.136 175.800 -0.051 0.000 1.111 158 F CA 1.061 59.072 58.000 0.017 0.000 1.445 158 F CB -0.729 38.386 39.000 0.192 0.000 1.081 158 F HN 0.104 nan 8.300 nan 0.000 0.558 159 Q N -0.298 119.557 119.800 0.092 0.000 2.135 159 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 159 Q C 2.319 178.265 176.000 -0.090 0.000 0.981 159 Q CA 1.268 57.092 55.803 0.034 0.000 0.856 159 Q CB -0.295 28.464 28.738 0.034 0.000 0.902 159 Q HN 0.338 nan 8.270 nan 0.000 0.425 160 R N 0.485 120.848 120.500 -0.229 0.000 2.159 160 R HA -0.097 4.244 4.340 0.002 0.000 0.237 160 R C 1.306 177.401 176.300 -0.343 0.000 1.131 160 R CA 0.849 56.717 56.100 -0.385 0.000 0.982 160 R CB 0.051 30.072 30.300 -0.465 0.000 0.868 160 R HN 0.271 nan 8.270 nan 0.000 0.453 161 L N 0.386 121.550 121.223 -0.099 0.000 2.700 161 L HA 0.094 4.435 4.340 0.002 0.000 0.234 161 L C 0.156 177.253 176.870 0.377 0.000 1.156 161 L CA -0.214 54.782 54.840 0.261 0.000 0.946 161 L CB -0.033 42.218 42.059 0.319 0.000 1.216 161 L HN 0.228 nan 8.230 nan 0.000 0.493 162 N N 1.074 119.893 118.700 0.197 0.000 2.754 162 N HA -0.183 4.558 4.740 0.002 0.000 0.248 162 N C -0.475 175.141 175.510 0.176 0.000 1.093 162 N CA 0.780 53.942 53.050 0.186 0.000 0.699 162 N CB -0.405 38.248 38.487 0.278 0.000 1.016 162 N HN 0.113 nan 8.380 nan 0.000 0.552 163 M N 0.668 120.387 119.600 0.198 0.000 2.294 163 M HA 0.330 4.812 4.480 0.002 0.000 0.335 163 M C 0.718 177.100 176.300 0.137 0.000 1.079 163 M CA -0.707 54.692 55.300 0.164 0.000 0.982 163 M CB 1.387 34.102 32.600 0.191 0.000 1.651 163 M HN 0.311 nan 8.290 nan 0.000 0.437 164 N N 1.235 119.993 118.700 0.097 0.000 2.476 164 N HA 0.226 4.967 4.740 0.002 0.000 0.287 164 N C 0.142 175.722 175.510 0.116 0.000 1.262 164 N CA -0.317 52.792 53.050 0.099 0.000 0.980 164 N CB 0.437 38.969 38.487 0.075 0.000 1.163 164 N HN 0.359 nan 8.380 nan 0.000 0.592 165 D N -0.458 120.028 120.400 0.143 0.000 2.123 165 D HA -0.100 4.541 4.640 0.002 0.000 0.196 165 D C 1.748 178.162 176.300 0.189 0.000 0.992 165 D CA 1.400 55.548 54.000 0.246 0.000 0.833 165 D CB -0.090 40.813 40.800 0.173 0.000 0.954 165 D HN 0.500 nan 8.370 nan 0.000 0.455 166 R N 0.552 121.128 120.500 0.127 0.000 2.075 166 R HA -0.064 4.277 4.340 0.002 0.000 0.232 166 R C 2.240 178.629 176.300 0.149 0.000 1.126 166 R CA 0.959 57.144 56.100 0.142 0.000 0.963 166 R CB -0.187 30.189 30.300 0.126 0.000 0.858 166 R HN 0.330 nan 8.270 nan 0.000 0.435 167 E N 0.284 120.530 120.200 0.077 0.000 2.077 167 E HA -0.151 4.200 4.350 0.002 0.000 0.193 167 E C 2.073 178.610 176.600 -0.106 0.000 0.989 167 E CA 1.282 57.690 56.400 0.012 0.000 0.800 167 E CB 0.000 29.706 29.700 0.009 0.000 0.746 167 E HN 0.083 nan 8.360 nan 0.000 0.452 168 V N 0.830 120.625 119.914 -0.198 0.000 2.261 168 V HA -0.243 3.878 4.120 0.002 0.000 0.246 168 V C 2.318 178.214 176.094 -0.331 0.000 1.047 168 V CA 1.444 63.441 62.300 -0.505 0.000 1.015 168 V CB -0.367 31.196 31.823 -0.434 0.000 0.642 168 V HN 0.143 nan 8.190 nan 0.000 0.446 169 V N 0.135 119.986 119.914 -0.105 0.000 2.427 169 V HA -0.226 3.896 4.120 0.002 0.000 0.248 169 V C 2.661 178.929 176.094 0.290 0.000 1.051 169 V CA 1.874 64.210 62.300 0.061 0.000 1.048 169 V CB -1.091 30.826 31.823 0.157 0.000 0.666 169 V HN 0.555 nan 8.190 nan 0.000 0.456 170 A N -0.045 122.964 122.820 0.316 0.000 1.858 170 A HA -0.171 4.150 4.320 0.002 0.000 0.216 170 A C 2.212 180.010 177.584 0.357 0.000 1.190 170 A CA 1.871 54.110 52.037 0.336 0.000 0.617 170 A CB -0.618 18.505 19.000 0.206 0.000 0.827 170 A HN 0.481 nan 8.150 nan 0.000 0.443 171 L N -1.841 119.419 121.223 0.062 0.000 2.079 171 L HA -0.203 4.138 4.340 0.002 0.000 0.210 171 L C 2.722 179.488 176.870 -0.174 0.000 1.081 171 L CA 1.655 56.476 54.840 -0.032 0.000 0.752 171 L CB -0.383 41.512 42.059 -0.273 0.000 0.896 171 L HN 0.406 nan 8.230 nan 0.000 0.433 172 M N 0.023 119.401 119.600 -0.369 0.000 2.358 172 M HA -0.078 4.403 4.480 0.002 0.000 0.264 172 M C 1.962 177.591 176.300 -1.118 0.000 1.064 172 M CA 1.304 56.144 55.300 -0.767 0.000 1.093 172 M CB -0.607 31.645 32.600 -0.580 0.000 1.401 172 M HN 0.184 nan 8.290 nan 0.000 0.440 173 G N -0.820 107.623 108.800 -0.595 0.000 2.479 173 G HA2 -0.149 3.813 3.960 0.002 0.000 0.220 173 G HA3 -0.149 3.813 3.960 0.002 0.000 0.220 173 G C 1.480 175.919 174.900 -0.768 0.000 1.115 173 G CA 0.770 45.407 45.100 -0.772 0.000 0.757 173 G HN 0.618 nan 8.290 nan 0.000 0.560 174 A N -0.037 122.442 122.820 -0.568 0.000 2.178 174 A HA -0.032 4.289 4.320 0.002 0.000 0.218 174 A C 1.754 178.979 177.584 -0.599 0.000 1.157 174 A CA 1.024 52.757 52.037 -0.506 0.000 0.689 174 A CB -0.709 18.177 19.000 -0.190 0.000 0.787 174 A HN 0.643 nan 8.150 nan 0.000 0.465 175 H N -1.105 117.283 119.070 -1.138 0.000 2.563 175 H HA 0.141 4.699 4.556 0.002 0.000 0.272 175 H C 2.193 176.888 175.328 -1.055 0.000 1.005 175 H CA 0.068 55.154 56.048 -1.605 0.000 1.171 175 H CB 0.186 28.502 29.762 -2.410 0.000 1.351 175 H HN 0.609 nan 8.280 nan 0.000 0.602 176 A N 0.997 123.459 122.820 -0.597 0.000 2.019 176 A HA -0.057 4.265 4.320 0.002 0.000 0.219 176 A C 1.054 178.530 177.584 -0.180 0.000 1.164 176 A CA 0.518 52.376 52.037 -0.300 0.000 0.644 176 A CB -0.294 18.489 19.000 -0.361 0.000 0.805 176 A HN 0.214 nan 8.150 nan 0.000 0.449 177 L N -0.716 120.373 121.223 -0.224 0.000 2.371 177 L HA 0.527 4.868 4.340 0.002 0.000 0.272 177 L C 1.346 178.256 176.870 0.068 0.000 1.124 177 L CA 0.196 55.000 54.840 -0.060 0.000 0.816 177 L CB 0.310 42.342 42.059 -0.044 0.000 1.129 177 L HN 0.583 nan 8.230 nan 0.000 0.448 178 G N 2.805 111.678 108.800 0.121 0.000 2.575 178 G HA2 -0.253 3.708 3.960 0.002 0.000 0.267 178 G HA3 -0.253 3.708 3.960 0.002 0.000 0.267 178 G C -0.591 174.492 174.900 0.305 0.000 1.264 178 G CA 0.411 45.615 45.100 0.174 0.000 0.935 178 G HN 0.999 nan 8.290 nan 0.000 0.568 179 K N -2.097 118.461 120.400 0.264 0.000 2.571 179 K HA 0.710 5.031 4.320 0.002 0.000 0.289 179 K C -0.450 176.103 176.600 -0.077 0.000 1.028 179 K CA -0.265 56.037 56.287 0.025 0.000 0.895 179 K CB 1.175 33.650 32.500 -0.041 0.000 1.534 179 K HN 1.324 nan 8.250 nan 0.000 0.421 180 T N -1.243 113.116 114.554 -0.325 0.000 2.907 180 T HA 0.449 4.800 4.350 0.002 0.000 0.284 180 T C -0.604 174.054 174.700 -0.070 0.000 1.004 180 T CA -0.714 61.293 62.100 -0.155 0.000 1.063 180 T CB 1.166 69.918 68.868 -0.192 0.000 0.992 180 T HN 0.553 nan 8.240 nan 0.000 0.483 181 E N 1.710 121.908 120.200 -0.003 0.000 2.234 181 E HA 0.301 4.652 4.350 0.002 0.000 0.266 181 E C 0.235 176.840 176.600 0.008 0.000 0.877 181 E CA -0.919 55.477 56.400 -0.007 0.000 0.758 181 E CB 2.019 31.715 29.700 -0.007 0.000 1.170 181 E HN 0.285 nan 8.360 nan 0.000 0.415 182 L N 3.440 124.654 121.223 -0.015 0.000 2.051 182 L HA -0.260 4.082 4.340 0.002 0.000 0.214 182 L C 2.273 179.131 176.870 -0.020 0.000 1.076 182 L CA 2.089 56.908 54.840 -0.035 0.000 0.758 182 L CB -0.735 41.295 42.059 -0.048 0.000 0.890 182 L HN 0.593 nan 8.230 nan 0.000 0.433 183 K N -1.558 118.838 120.400 -0.006 0.000 2.362 183 K HA -0.122 4.199 4.320 0.002 0.000 0.200 183 K C 1.502 178.118 176.600 0.027 0.000 1.046 183 K CA 1.744 58.035 56.287 0.006 0.000 0.952 183 K CB -0.335 32.171 32.500 0.009 0.000 0.753 183 K HN 0.469 nan 8.250 nan 0.000 0.466 184 N N 0.384 119.109 118.700 0.042 0.000 2.333 184 N HA -0.066 4.675 4.740 0.002 0.000 0.183 184 N C 1.287 176.849 175.510 0.087 0.000 1.030 184 N CA 1.019 54.112 53.050 0.072 0.000 0.867 184 N CB 0.337 38.878 38.487 0.090 0.000 1.027 184 N HN 0.313 nan 8.380 nan 0.000 0.435 185 S N -1.260 114.500 115.700 0.100 0.000 2.666 185 S HA 0.352 4.824 4.470 0.002 0.000 0.239 185 S C 1.236 175.881 174.600 0.076 0.000 1.031 185 S CA 0.213 58.508 58.200 0.158 0.000 1.015 185 S CB 1.060 64.422 63.200 0.269 0.000 0.981 185 S HN 0.414 nan 8.310 nan 0.000 0.547 186 G N 0.385 109.152 108.800 -0.055 0.000 2.148 186 G HA2 -0.249 3.713 3.960 0.002 0.000 0.254 186 G HA3 -0.249 3.713 3.960 0.002 0.000 0.254 186 G C -0.244 174.321 174.900 -0.560 0.000 0.981 186 G CA 0.491 45.421 45.100 -0.282 0.000 0.670 186 G HN 0.600 nan 8.290 nan 0.000 0.528 187 Y N -0.569 119.711 120.300 -0.034 0.000 2.536 187 Y HA 0.730 5.281 4.550 0.002 0.000 0.347 187 Y C 0.161 176.003 175.900 -0.096 0.000 1.000 187 Y CA -1.028 57.032 58.100 -0.067 0.000 1.051 187 Y CB 1.936 40.353 38.460 -0.072 0.000 1.259 187 Y HN 0.109 nan 8.280 nan 0.000 0.468 188 E N 1.333 121.558 120.200 0.042 0.000 2.263 188 E HA 0.589 4.940 4.350 0.002 0.000 0.268 188 E C -0.707 175.846 176.600 -0.078 0.000 0.884 188 E CA -0.400 55.980 56.400 -0.034 0.000 0.766 188 E CB 1.786 31.466 29.700 -0.033 0.000 1.196 188 E HN 0.928 nan 8.360 nan 0.000 0.416 189 G N 3.894 112.617 108.800 -0.129 0.000 2.381 189 G HA2 -0.041 3.920 3.960 0.002 0.000 0.672 189 G HA3 -0.041 3.920 3.960 0.002 0.000 0.672 189 G C -3.212 171.522 174.900 -0.275 0.000 1.324 189 G CA -0.827 44.193 45.100 -0.132 0.000 0.975 189 G HN 0.388 nan 8.290 nan 0.000 0.593 190 P HA 0.350 nan 4.420 nan 0.000 0.283 190 P C 0.428 177.647 177.300 -0.136 0.000 1.271 190 P CA -0.666 62.343 63.100 -0.151 0.000 0.841 190 P CB 1.020 32.736 31.700 0.026 0.000 1.122 191 W N 0.517 121.811 121.300 -0.010 0.000 3.003 191 W HA 0.239 4.900 4.660 0.002 0.000 0.257 191 W C 0.840 177.226 176.519 -0.222 0.000 1.308 191 W CA 0.489 57.846 57.345 0.019 0.000 1.529 191 W CB 0.346 29.864 29.460 0.096 0.000 1.115 191 W HN 0.497 nan 8.180 nan 0.000 0.659 192 G N -1.693 106.957 108.800 -0.250 0.000 2.488 192 G HA2 0.391 4.352 3.960 0.002 0.000 0.301 192 G HA3 0.391 4.352 3.960 0.002 0.000 0.301 192 G C 0.019 174.614 174.900 -0.507 0.000 1.339 192 G CA -0.098 44.520 45.100 -0.803 0.000 0.803 192 G HN -0.134 nan 8.290 nan 0.000 0.482 193 A N -0.788 121.815 122.820 -0.362 0.000 1.935 193 A HA 0.566 4.887 4.320 0.002 0.000 0.214 193 A C 1.806 179.391 177.584 0.002 0.000 1.178 193 A CA 2.073 54.091 52.037 -0.031 0.000 0.640 193 A CB -0.330 18.730 19.000 0.100 0.000 0.825 193 A HN 1.944 nan 8.150 nan 0.000 0.447 194 A N 1.385 124.197 122.820 -0.013 0.000 3.175 194 A HA 0.380 4.701 4.320 0.002 0.000 0.289 194 A C 0.384 177.979 177.584 0.018 0.000 1.429 194 A CA -0.236 51.811 52.037 0.018 0.000 1.155 194 A CB -0.744 18.271 19.000 0.026 0.000 1.169 194 A HN 0.521 nan 8.150 nan 0.000 0.574 195 N N 0.489 119.206 118.700 0.029 0.000 2.313 195 N HA -0.067 4.674 4.740 0.002 0.000 0.207 195 N C 0.105 175.644 175.510 0.049 0.000 1.141 195 N CA 0.202 53.275 53.050 0.038 0.000 0.830 195 N CB -0.095 38.433 38.487 0.068 0.000 1.008 195 N HN 0.535 nan 8.380 nan 0.000 0.481 196 N N -0.509 118.224 118.700 0.055 0.000 2.235 196 N HA 0.078 4.820 4.740 0.002 0.000 0.231 196 N C -1.014 174.542 175.510 0.076 0.000 1.177 196 N CA -0.443 52.647 53.050 0.068 0.000 0.874 196 N CB 0.350 38.886 38.487 0.082 0.000 1.097 196 N HN -0.065 nan 8.380 nan 0.000 0.518 197 V N 1.112 121.068 119.914 0.070 0.000 2.540 197 V HA 0.416 4.538 4.120 0.002 0.000 0.302 197 V C -1.002 175.154 176.094 0.104 0.000 1.035 197 V CA -0.997 61.361 62.300 0.097 0.000 0.873 197 V CB 1.608 33.484 31.823 0.088 0.000 0.992 197 V HN 0.103 nan 8.190 nan 0.000 0.428 198 F N 5.232 125.179 119.950 -0.005 0.000 2.404 198 F HA 0.599 5.128 4.527 0.002 0.000 0.359 198 F C 0.664 176.552 175.800 0.146 0.000 1.134 198 F CA 0.286 58.251 58.000 -0.059 0.000 1.160 198 F CB 0.596 39.444 39.000 -0.253 0.000 1.186 198 F HN 0.749 nan 8.300 nan 0.000 0.526 199 T N 0.712 115.254 114.554 -0.021 0.000 2.696 199 T HA 0.260 4.612 4.350 0.002 0.000 0.291 199 T C 0.184 174.982 174.700 0.163 0.000 1.095 199 T CA -0.696 61.548 62.100 0.239 0.000 1.026 199 T CB 1.191 70.137 68.868 0.129 0.000 1.390 199 T HN 0.578 nan 8.240 nan 0.000 0.513 200 N N -0.752 118.074 118.700 0.210 0.000 2.322 200 N HA 0.081 4.822 4.740 0.002 0.000 0.216 200 N C 1.175 176.685 175.510 -0.000 0.000 1.144 200 N CA -0.328 52.747 53.050 0.042 0.000 0.830 200 N CB 0.158 38.733 38.487 0.148 0.000 1.034 200 N HN 0.738 nan 8.380 nan 0.000 0.484 201 E N 0.680 120.854 120.200 -0.044 0.000 2.209 201 E HA -0.253 4.098 4.350 0.002 0.000 0.196 201 E C 1.195 177.759 176.600 -0.060 0.000 0.993 201 E CA 0.843 57.222 56.400 -0.035 0.000 0.819 201 E CB -0.116 29.558 29.700 -0.043 0.000 0.745 201 E HN 0.571 nan 8.360 nan 0.000 0.477 202 F N 0.435 120.165 119.950 -0.367 0.000 2.102 202 F HA -0.251 4.277 4.527 0.002 0.000 0.298 202 F C 1.471 177.060 175.800 -0.351 0.000 1.105 202 F CA 1.662 59.397 58.000 -0.442 0.000 1.239 202 F CB -0.480 38.044 39.000 -0.794 0.000 0.991 202 F HN 0.053 nan 8.300 nan 0.000 0.474 203 Y N 0.296 120.463 120.300 -0.221 0.000 2.163 203 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 203 Y C 2.410 178.216 175.900 -0.157 0.000 1.136 203 Y CA 1.469 59.417 58.100 -0.254 0.000 1.147 203 Y CB -1.163 37.212 38.460 -0.141 0.000 0.987 203 Y HN 0.041 nan 8.280 nan 0.000 0.509 204 L N -0.095 121.167 121.223 0.066 0.000 2.042 204 L HA -0.259 4.082 4.340 0.002 0.000 0.210 204 L C 2.025 178.930 176.870 0.058 0.000 1.076 204 L CA 1.338 56.208 54.840 0.051 0.000 0.749 204 L CB -0.533 41.555 42.059 0.049 0.000 0.893 204 L HN 0.248 nan 8.230 nan 0.000 0.432 205 N N -0.091 118.646 118.700 0.062 0.000 2.142 205 N HA -0.137 4.605 4.740 0.002 0.000 0.186 205 N C 1.928 177.665 175.510 0.378 0.000 1.023 205 N CA 1.033 54.206 53.050 0.204 0.000 0.852 205 N CB -0.365 38.280 38.487 0.262 0.000 0.998 205 N HN 0.226 nan 8.380 nan 0.000 0.424 206 L N 0.524 121.831 121.223 0.139 0.000 2.013 206 L HA -0.165 4.176 4.340 0.002 0.000 0.212 206 L C 2.011 179.059 176.870 0.296 0.000 1.073 206 L CA 1.151 56.071 54.840 0.133 0.000 0.753 206 L CB -0.255 41.596 42.059 -0.347 0.000 0.890 206 L HN 0.177 nan 8.230 nan 0.000 0.432 207 L N -1.011 120.282 121.223 0.117 0.000 2.131 207 L HA -0.129 4.212 4.340 0.002 0.000 0.206 207 L C 1.936 178.851 176.870 0.075 0.000 1.087 207 L CA 0.763 55.649 54.840 0.077 0.000 0.767 207 L CB -0.352 41.724 42.059 0.028 0.000 0.917 207 L HN 0.332 nan 8.230 nan 0.000 0.441 208 N N -1.316 117.422 118.700 0.063 0.000 2.368 208 N HA 0.034 4.775 4.740 0.002 0.000 0.178 208 N C 0.407 175.859 175.510 -0.096 0.000 1.076 208 N CA 0.321 53.368 53.050 -0.004 0.000 0.889 208 N CB 0.433 38.923 38.487 0.005 0.000 1.040 208 N HN 0.211 nan 8.380 nan 0.000 0.463 209 E N 1.351 121.430 120.200 -0.202 0.000 2.349 209 E HA 0.107 4.458 4.350 0.002 0.000 0.265 209 E C -0.560 175.612 176.600 -0.714 0.000 1.064 209 E CA -0.077 55.986 56.400 -0.563 0.000 0.886 209 E CB 0.904 29.989 29.700 -1.025 0.000 1.036 209 E HN 0.048 nan 8.360 nan 0.000 0.413 210 D N 1.670 121.733 120.400 -0.562 0.000 2.295 210 D HA 0.165 4.806 4.640 0.002 0.000 0.248 210 D C -0.548 175.538 176.300 -0.357 0.000 1.154 210 D CA 0.054 53.852 54.000 -0.336 0.000 0.857 210 D CB 0.358 41.065 40.800 -0.155 0.000 1.117 210 D HN 0.181 nan 8.370 nan 0.000 0.468 211 W N 1.873 123.260 121.300 0.144 0.000 2.573 211 W HA 0.334 4.995 4.660 0.002 0.000 0.326 211 W C 0.612 177.322 176.519 0.319 0.000 1.049 211 W CA -1.051 56.428 57.345 0.224 0.000 1.220 211 W CB 1.721 31.320 29.460 0.232 0.000 1.373 211 W HN 0.064 nan 8.180 nan 0.000 0.507 212 K N 3.730 124.463 120.400 0.555 0.000 2.397 212 K HA 0.349 4.670 4.320 0.002 0.000 0.253 212 K C -0.942 175.675 176.600 0.028 0.000 0.932 212 K CA -0.821 55.654 56.287 0.314 0.000 0.795 212 K CB 1.479 34.060 32.500 0.135 0.000 1.159 212 K HN 0.522 nan 8.250 nan 0.000 0.424 213 L N 4.935 125.861 121.223 -0.495 0.000 2.534 213 L HA 0.139 4.480 4.340 0.002 0.000 0.271 213 L C -0.745 175.862 176.870 -0.437 0.000 1.178 213 L CA 1.189 55.422 54.840 -1.013 0.000 0.907 213 L CB 0.075 41.389 42.059 -1.242 0.000 1.164 213 L HN 0.868 nan 8.230 nan 0.000 0.482 214 E N 4.784 124.780 120.200 -0.340 0.000 2.340 214 E HA 0.290 4.641 4.350 0.002 0.000 0.273 214 E C -1.247 175.253 176.600 -0.168 0.000 0.891 214 E CA -0.952 55.336 56.400 -0.188 0.000 0.757 214 E CB 2.739 32.378 29.700 -0.101 0.000 1.231 214 E HN 0.409 nan 8.360 nan 0.000 0.439 215 K N 1.809 122.133 120.400 -0.126 0.000 2.144 215 K HA 0.177 4.498 4.320 0.002 0.000 0.270 215 K C 0.147 176.694 176.600 -0.088 0.000 1.005 215 K CA -0.220 56.002 56.287 -0.108 0.000 0.932 215 K CB 0.732 33.176 32.500 -0.094 0.000 1.021 215 K HN 0.631 nan 8.250 nan 0.000 0.462 216 N N 1.292 119.936 118.700 -0.094 0.000 2.671 216 N HA 0.122 4.864 4.740 0.002 0.000 0.303 216 N C -0.362 175.095 175.510 -0.089 0.000 1.277 216 N CA -0.853 52.146 53.050 -0.085 0.000 0.933 216 N CB 0.717 39.149 38.487 -0.092 0.000 1.190 216 N HN 0.401 nan 8.380 nan 0.000 0.600 217 D N -0.320 120.033 120.400 -0.080 0.000 2.309 217 D HA -0.013 4.628 4.640 0.002 0.000 0.212 217 D C 1.213 177.462 176.300 -0.085 0.000 0.968 217 D CA 0.804 54.761 54.000 -0.071 0.000 0.882 217 D CB -0.258 40.508 40.800 -0.058 0.000 0.918 217 D HN 0.623 nan 8.370 nan 0.000 0.503 218 A N -0.060 122.689 122.820 -0.119 0.000 2.345 218 A HA 0.145 4.467 4.320 0.002 0.000 0.225 218 A C 0.982 178.481 177.584 -0.142 0.000 1.243 218 A CA 0.281 52.236 52.037 -0.136 0.000 0.875 218 A CB -0.190 18.698 19.000 -0.188 0.000 0.929 218 A HN 0.147 nan 8.150 nan 0.000 0.502 219 N N -1.026 117.598 118.700 -0.127 0.000 2.925 219 N HA -0.173 4.568 4.740 0.002 0.000 0.244 219 N C -0.588 174.846 175.510 -0.127 0.000 1.000 219 N CA 1.269 54.255 53.050 -0.107 0.000 0.895 219 N CB -2.248 36.190 38.487 -0.083 0.000 1.119 219 N HN 0.743 nan 8.380 nan 0.000 0.569 220 N N 0.269 118.855 118.700 -0.190 0.000 2.495 220 N HA 0.336 5.077 4.740 0.002 0.000 0.280 220 N C -0.733 174.707 175.510 -0.117 0.000 1.168 220 N CA -0.417 52.513 53.050 -0.200 0.000 0.978 220 N CB 0.815 39.007 38.487 -0.492 0.000 1.191 220 N HN 0.182 nan 8.380 nan 0.000 0.497 221 E N 0.728 120.904 120.200 -0.039 0.000 2.204 221 E HA 0.249 4.600 4.350 0.002 0.000 0.276 221 E C -0.814 175.778 176.600 -0.013 0.000 0.974 221 E CA -0.609 55.740 56.400 -0.084 0.000 0.815 221 E CB 1.481 31.085 29.700 -0.161 0.000 1.119 221 E HN 0.500 nan 8.360 nan 0.000 0.393 222 Q N 0.925 120.650 119.800 -0.124 0.000 2.534 222 Q HA 0.435 4.776 4.340 0.002 0.000 0.290 222 Q C -1.558 174.306 176.000 -0.227 0.000 0.991 222 Q CA -1.062 54.705 55.803 -0.059 0.000 0.783 222 Q CB 1.151 29.967 28.738 0.131 0.000 1.470 222 Q HN 0.423 nan 8.270 nan 0.000 0.406 223 W N 1.322 122.556 121.300 -0.110 0.000 2.335 223 W HA 0.458 5.120 4.660 0.002 0.000 0.307 223 W C -0.806 175.785 176.519 0.120 0.000 1.117 223 W CA 0.116 57.397 57.345 -0.107 0.000 1.228 223 W CB 1.321 30.541 29.460 -0.400 0.000 1.240 223 W HN 0.468 nan 8.180 nan 0.000 0.468 224 D N 1.354 122.021 120.400 0.445 0.000 2.342 224 D HA 0.419 5.061 4.640 0.002 0.000 0.243 224 D C -0.362 176.195 176.300 0.427 0.000 1.019 224 D CA -0.466 53.782 54.000 0.413 0.000 0.864 224 D CB 2.015 42.916 40.800 0.167 0.000 1.315 224 D HN 0.218 nan 8.370 nan 0.000 0.468 225 S N 0.125 115.965 115.700 0.234 0.000 2.607 225 S HA 0.340 4.811 4.470 0.002 0.000 0.303 225 S C 0.701 175.215 174.600 -0.144 0.000 1.086 225 S CA -0.748 57.367 58.200 -0.141 0.000 0.995 225 S CB 2.107 64.953 63.200 -0.591 0.000 1.084 225 S HN 0.243 nan 8.310 nan 0.000 0.507 226 K N 1.110 121.400 120.400 -0.184 0.000 2.439 226 K HA 0.019 4.340 4.320 0.002 0.000 0.197 226 K C 1.351 177.822 176.600 -0.215 0.000 1.041 226 K CA 0.831 57.027 56.287 -0.151 0.000 0.970 226 K CB -0.337 32.089 32.500 -0.123 0.000 0.773 226 K HN 0.671 nan 8.250 nan 0.000 0.479 227 S N 0.339 115.825 115.700 -0.357 0.000 2.607 227 S HA 0.066 4.538 4.470 0.002 0.000 0.224 227 S C 1.294 175.549 174.600 -0.576 0.000 0.969 227 S CA 0.565 58.448 58.200 -0.527 0.000 0.927 227 S CB 0.077 62.768 63.200 -0.847 0.000 0.772 227 S HN 0.538 nan 8.310 nan 0.000 0.533 228 G N 0.617 109.221 108.800 -0.327 0.000 2.137 228 G HA2 -0.257 3.704 3.960 0.002 0.000 0.237 228 G HA3 -0.257 3.704 3.960 0.002 0.000 0.237 228 G C -0.107 174.843 174.900 0.083 0.000 1.002 228 G CA -0.193 44.839 45.100 -0.114 0.000 0.702 228 G HN 0.601 nan 8.290 nan 0.000 0.515 229 Y N -0.945 119.412 120.300 0.095 0.000 2.432 229 Y HA 0.741 5.292 4.550 0.002 0.000 0.322 229 Y C 0.635 176.717 175.900 0.304 0.000 1.246 229 Y CA -1.016 57.194 58.100 0.184 0.000 1.268 229 Y CB 1.375 40.004 38.460 0.282 0.000 1.276 229 Y HN 0.372 nan 8.280 nan 0.000 0.499 230 M N 0.773 120.598 119.600 0.374 0.000 2.622 230 M HA 0.669 5.150 4.480 0.002 0.000 0.276 230 M C -1.911 174.332 176.300 -0.094 0.000 1.265 230 M CA -0.909 54.493 55.300 0.171 0.000 0.850 230 M CB 2.299 34.892 32.600 -0.012 0.000 1.720 230 M HN 0.366 nan 8.290 nan 0.000 0.465 231 M N 2.324 121.828 119.600 -0.159 0.000 2.326 231 M HA 0.483 4.965 4.480 0.002 0.000 0.292 231 M C -1.497 174.824 176.300 0.035 0.000 1.081 231 M CA -0.556 54.685 55.300 -0.098 0.000 0.919 231 M CB 1.991 34.319 32.600 -0.452 0.000 1.634 231 M HN 0.789 nan 8.290 nan 0.000 0.451 232 L N 4.716 125.998 121.223 0.097 0.000 2.467 232 L HA 0.215 4.556 4.340 0.002 0.000 0.270 232 L C -1.180 175.788 176.870 0.163 0.000 1.205 232 L CA -1.292 53.535 54.840 -0.021 0.000 0.828 232 L CB -0.116 41.903 42.059 -0.068 0.000 1.101 232 L HN 0.442 nan 8.230 nan 0.000 0.479 233 P HA -0.159 nan 4.420 nan 0.000 0.217 233 P C 1.371 178.826 177.300 0.257 0.000 1.148 233 P CA 1.789 65.081 63.100 0.319 0.000 0.834 233 P CB 0.088 31.926 31.700 0.230 0.000 0.783 234 T N -4.172 110.495 114.554 0.187 0.000 2.904 234 T HA -0.104 4.247 4.350 0.002 0.000 0.267 234 T C 1.426 176.243 174.700 0.196 0.000 1.059 234 T CA 1.087 63.309 62.100 0.204 0.000 1.137 234 T CB -0.915 68.079 68.868 0.209 0.000 0.879 234 T HN 0.047 nan 8.240 nan 0.000 0.467 235 D N 0.553 121.095 120.400 0.236 0.000 2.097 235 D HA -0.087 4.554 4.640 0.002 0.000 0.195 235 D C 1.727 178.069 176.300 0.070 0.000 0.989 235 D CA 1.142 55.302 54.000 0.267 0.000 0.827 235 D CB -0.565 40.491 40.800 0.428 0.000 0.966 235 D HN 0.415 nan 8.370 nan 0.000 0.456 236 Y N 1.900 122.119 120.300 -0.134 0.000 2.256 236 Y HA -0.237 4.314 4.550 0.002 0.000 0.288 236 Y C 2.464 178.247 175.900 -0.194 0.000 1.155 236 Y CA 1.538 59.421 58.100 -0.362 0.000 1.203 236 Y CB -0.299 37.757 38.460 -0.673 0.000 0.980 236 Y HN -0.036 nan 8.280 nan 0.000 0.530 237 S N -1.003 114.722 115.700 0.041 0.000 2.469 237 S HA -0.141 4.330 4.470 0.002 0.000 0.238 237 S C 1.744 176.387 174.600 0.072 0.000 0.998 237 S CA 1.068 59.315 58.200 0.078 0.000 0.957 237 S CB -0.617 62.705 63.200 0.204 0.000 0.764 237 S HN 0.321 nan 8.310 nan 0.000 0.514 238 L N 1.628 122.842 121.223 -0.015 0.000 2.376 238 L HA 0.304 4.645 4.340 0.002 0.000 0.219 238 L C 1.993 178.847 176.870 -0.026 0.000 1.133 238 L CA 1.051 55.892 54.840 0.001 0.000 0.816 238 L CB -0.590 41.425 42.059 -0.073 0.000 0.933 238 L HN 0.677 nan 8.230 nan 0.000 0.449 239 I N -5.869 114.575 120.570 -0.211 0.000 4.057 239 I HA 0.089 4.260 4.170 0.002 0.000 0.334 239 I C 1.636 177.599 176.117 -0.257 0.000 1.308 239 I CA 0.180 61.334 61.300 -0.242 0.000 1.125 239 I CB -0.135 37.650 38.000 -0.358 0.000 1.034 239 I HN 0.101 nan 8.210 nan 0.000 0.401 240 Q N 1.360 121.010 119.800 -0.251 0.000 2.302 240 Q HA 0.068 4.409 4.340 0.002 0.000 0.202 240 Q C 0.468 176.442 176.000 -0.043 0.000 0.936 240 Q CA 0.551 56.259 55.803 -0.159 0.000 0.886 240 Q CB 0.329 29.011 28.738 -0.093 0.000 0.986 240 Q HN 0.511 nan 8.270 nan 0.000 0.487 241 D N 0.349 120.754 120.400 0.008 0.000 2.249 241 D HA 0.068 4.709 4.640 0.002 0.000 0.246 241 D C -2.019 174.267 176.300 -0.023 0.000 1.114 241 D CA -2.184 51.816 54.000 -0.001 0.000 0.854 241 D CB 1.801 42.605 40.800 0.005 0.000 1.132 241 D HN -0.143 nan 8.370 nan 0.000 0.461 242 P HA -0.102 nan 4.420 nan 0.000 0.216 242 P C 0.989 178.260 177.300 -0.048 0.000 1.153 242 P CA 1.290 64.364 63.100 -0.044 0.000 0.848 242 P CB 0.420 32.094 31.700 -0.045 0.000 0.787 243 K N -1.427 118.919 120.400 -0.090 0.000 2.062 243 K HA -0.105 4.216 4.320 0.002 0.000 0.205 243 K C 2.368 178.962 176.600 -0.011 0.000 1.051 243 K CA 1.224 57.457 56.287 -0.091 0.000 0.941 243 K CB -0.572 31.832 32.500 -0.161 0.000 0.719 243 K HN 0.230 nan 8.250 nan 0.000 0.440 244 Y N 1.010 121.294 120.300 -0.026 0.000 2.181 244 Y HA -0.203 4.348 4.550 0.002 0.000 0.288 244 Y C 2.329 178.198 175.900 -0.053 0.000 1.146 244 Y CA 0.287 58.372 58.100 -0.025 0.000 1.164 244 Y CB 0.012 38.471 38.460 -0.001 0.000 0.982 244 Y HN 0.056 nan 8.280 nan 0.000 0.515 245 L N -0.680 120.600 121.223 0.095 0.000 2.042 245 L HA -0.292 4.049 4.340 0.002 0.000 0.210 245 L C 2.687 179.540 176.870 -0.029 0.000 1.076 245 L CA 1.710 56.553 54.840 0.005 0.000 0.749 245 L CB -0.519 41.523 42.059 -0.028 0.000 0.893 245 L HN 0.231 nan 8.230 nan 0.000 0.432 246 S N -0.039 115.641 115.700 -0.034 0.000 2.370 246 S HA -0.191 4.281 4.470 0.002 0.000 0.226 246 S C 1.827 176.351 174.600 -0.127 0.000 1.033 246 S CA 1.480 59.639 58.200 -0.069 0.000 1.011 246 S CB -0.238 62.926 63.200 -0.060 0.000 0.852 246 S HN 0.440 nan 8.310 nan 0.000 0.457 247 I N 0.741 121.230 120.570 -0.134 0.000 2.406 247 I HA -0.060 4.111 4.170 0.002 0.000 0.249 247 I C 2.247 178.115 176.117 -0.416 0.000 1.122 247 I CA 0.500 61.610 61.300 -0.317 0.000 1.431 247 I CB -0.373 37.482 38.000 -0.241 0.000 1.087 247 I HN 0.149 nan 8.210 nan 0.000 0.424 248 V N 1.329 121.140 119.914 -0.172 0.000 2.282 248 V HA -0.338 3.784 4.120 0.002 0.000 0.249 248 V C 2.467 178.470 176.094 -0.153 0.000 1.057 248 V CA 2.008 64.251 62.300 -0.094 0.000 1.032 248 V CB -0.749 31.096 31.823 0.037 0.000 0.645 248 V HN 0.407 nan 8.190 nan 0.000 0.447 249 K N -0.331 119.992 120.400 -0.129 0.000 2.057 249 K HA -0.232 4.089 4.320 0.002 0.000 0.207 249 K C 2.248 178.766 176.600 -0.137 0.000 1.049 249 K CA 1.712 57.938 56.287 -0.101 0.000 0.931 249 K CB -0.207 32.247 32.500 -0.077 0.000 0.714 249 K HN 0.575 nan 8.250 nan 0.000 0.440 250 E N 0.076 120.139 120.200 -0.227 0.000 2.058 250 E HA -0.213 4.138 4.350 0.002 0.000 0.194 250 E C 1.602 178.087 176.600 -0.191 0.000 0.997 250 E CA 1.346 57.600 56.400 -0.244 0.000 0.801 250 E CB 0.008 29.484 29.700 -0.373 0.000 0.746 250 E HN 0.308 nan 8.360 nan 0.000 0.450 251 Y N -0.251 119.884 120.300 -0.274 0.000 2.395 251 Y HA 0.092 4.644 4.550 0.002 0.000 0.293 251 Y C 2.154 177.879 175.900 -0.293 0.000 1.123 251 Y CA 0.618 58.486 58.100 -0.387 0.000 1.227 251 Y CB -0.725 37.116 38.460 -1.032 0.000 1.012 251 Y HN 0.145 nan 8.280 nan 0.000 0.552 252 A N 0.011 122.784 122.820 -0.079 0.000 2.015 252 A HA -0.199 4.122 4.320 0.002 0.000 0.219 252 A C 2.035 179.632 177.584 0.021 0.000 1.163 252 A CA 1.843 53.894 52.037 0.024 0.000 0.646 252 A CB -0.698 18.326 19.000 0.040 0.000 0.806 252 A HN 0.495 nan 8.150 nan 0.000 0.448 253 N N -0.924 117.776 118.700 0.001 0.000 2.405 253 N HA -0.027 4.714 4.740 0.002 0.000 0.175 253 N C -0.569 174.953 175.510 0.020 0.000 1.051 253 N CA 0.753 53.806 53.050 0.005 0.000 0.899 253 N CB 0.294 38.773 38.487 -0.013 0.000 1.000 253 N HN 0.181 nan 8.380 nan 0.000 0.451 254 D N 0.025 120.454 120.400 0.048 0.000 2.358 254 D HA 0.106 4.747 4.640 0.002 0.000 0.253 254 D C 0.067 176.440 176.300 0.122 0.000 1.288 254 D CA -0.270 53.770 54.000 0.068 0.000 0.950 254 D CB 1.016 41.860 40.800 0.074 0.000 1.197 254 D HN 0.149 nan 8.370 nan 0.000 0.550 255 Q N 2.378 122.216 119.800 0.063 0.000 2.167 255 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 255 Q C 0.912 176.897 176.000 -0.025 0.000 0.970 255 Q CA 1.408 57.255 55.803 0.074 0.000 0.855 255 Q CB 0.287 28.978 28.738 -0.079 0.000 0.911 255 Q HN 0.552 nan 8.270 nan 0.000 0.438 256 D N 0.144 120.499 120.400 -0.075 0.000 2.133 256 D HA -0.229 4.413 4.640 0.002 0.000 0.195 256 D C 1.843 178.193 176.300 0.084 0.000 0.997 256 D CA 1.359 55.328 54.000 -0.052 0.000 0.840 256 D CB 0.071 40.855 40.800 -0.026 0.000 0.947 256 D HN -0.038 nan 8.370 nan 0.000 0.452 257 K N -0.386 120.099 120.400 0.142 0.000 2.057 257 K HA -0.090 4.231 4.320 0.002 0.000 0.206 257 K C 1.890 178.649 176.600 0.266 0.000 1.050 257 K CA 0.824 57.239 56.287 0.214 0.000 0.935 257 K CB -1.042 31.603 32.500 0.242 0.000 0.715 257 K HN 0.280 nan 8.250 nan 0.000 0.439 258 F N 0.393 120.388 119.950 0.075 0.000 2.095 258 F HA -0.159 4.369 4.527 0.002 0.000 0.298 258 F C 1.651 177.507 175.800 0.093 0.000 1.104 258 F CA 1.320 59.148 58.000 -0.287 0.000 1.232 258 F CB -0.608 38.246 39.000 -0.243 0.000 0.987 258 F HN -0.044 nan 8.300 nan 0.000 0.475 259 F N 1.576 121.334 119.950 -0.321 0.000 2.069 259 F HA -0.173 4.355 4.527 0.002 0.000 0.298 259 F C 2.391 178.096 175.800 -0.159 0.000 1.113 259 F CA 1.776 59.581 58.000 -0.325 0.000 1.214 259 F CB -1.196 37.729 39.000 -0.124 0.000 0.978 259 F HN -0.005 nan 8.300 nan 0.000 0.474 260 K N -0.301 120.173 120.400 0.123 0.000 2.063 260 K HA -0.186 4.135 4.320 0.002 0.000 0.208 260 K C 1.652 178.277 176.600 0.042 0.000 1.048 260 K CA 1.709 58.040 56.287 0.073 0.000 0.928 260 K CB -0.452 32.098 32.500 0.082 0.000 0.713 260 K HN 0.186 nan 8.250 nan 0.000 0.442 261 D N 0.502 120.932 120.400 0.050 0.000 2.117 261 D HA -0.120 4.521 4.640 0.002 0.000 0.198 261 D C 1.640 177.944 176.300 0.007 0.000 0.982 261 D CA 0.745 54.780 54.000 0.059 0.000 0.828 261 D CB -0.261 40.633 40.800 0.156 0.000 0.967 261 D HN 0.084 nan 8.370 nan 0.000 0.464 262 F N 1.152 120.968 119.950 -0.223 0.000 2.134 262 F HA -0.201 4.327 4.527 0.002 0.000 0.299 262 F C 2.528 178.247 175.800 -0.134 0.000 1.097 262 F CA 1.522 59.386 58.000 -0.227 0.000 1.264 262 F CB -0.289 38.416 39.000 -0.491 0.000 1.001 262 F HN -0.137 nan 8.300 nan 0.000 0.479 263 S N 0.087 115.771 115.700 -0.027 0.000 2.370 263 S HA -0.239 4.232 4.470 0.002 0.000 0.226 263 S C 2.118 176.675 174.600 -0.073 0.000 1.033 263 S CA 1.755 59.929 58.200 -0.044 0.000 1.011 263 S CB -0.397 62.796 63.200 -0.013 0.000 0.852 263 S HN 0.496 nan 8.310 nan 0.000 0.457 264 K N 0.699 121.061 120.400 -0.062 0.000 2.025 264 K HA 0.037 4.358 4.320 0.002 0.000 0.207 264 K C 2.501 179.051 176.600 -0.083 0.000 1.049 264 K CA 1.164 57.416 56.287 -0.058 0.000 0.933 264 K CB -0.445 32.038 32.500 -0.028 0.000 0.714 264 K HN 0.446 nan 8.250 nan 0.000 0.438 265 A N 0.957 123.711 122.820 -0.111 0.000 1.933 265 A HA -0.171 4.150 4.320 0.002 0.000 0.218 265 A C 1.971 179.474 177.584 -0.134 0.000 1.175 265 A CA 1.177 53.145 52.037 -0.115 0.000 0.628 265 A CB -0.584 18.339 19.000 -0.128 0.000 0.814 265 A HN 0.297 nan 8.150 nan 0.000 0.444 266 F N 0.558 120.217 119.950 -0.485 0.000 2.163 266 F HA -0.044 4.484 4.527 0.002 0.000 0.297 266 F C 2.184 177.870 175.800 -0.190 0.000 1.094 266 F CA 1.637 59.366 58.000 -0.452 0.000 1.290 266 F CB -0.339 38.185 39.000 -0.794 0.000 1.017 266 F HN 0.449 nan 8.300 nan 0.000 0.483 267 E N 0.368 120.494 120.200 -0.124 0.000 2.058 267 E HA -0.310 4.041 4.350 0.002 0.000 0.194 267 E C 2.359 178.864 176.600 -0.158 0.000 0.997 267 E CA 1.616 57.931 56.400 -0.141 0.000 0.801 267 E CB -0.261 29.385 29.700 -0.090 0.000 0.746 267 E HN 0.413 nan 8.360 nan 0.000 0.450 268 K N 0.358 120.684 120.400 -0.124 0.000 2.057 268 K HA -0.200 4.122 4.320 0.002 0.000 0.207 268 K C 2.355 178.879 176.600 -0.126 0.000 1.049 268 K CA 1.295 57.517 56.287 -0.108 0.000 0.931 268 K CB -0.242 32.219 32.500 -0.065 0.000 0.714 268 K HN 0.173 nan 8.250 nan 0.000 0.440 269 L N 1.583 122.746 121.223 -0.101 0.000 2.012 269 L HA -0.160 4.181 4.340 0.002 0.000 0.210 269 L C 1.930 178.729 176.870 -0.118 0.000 1.073 269 L CA 1.635 56.449 54.840 -0.044 0.000 0.748 269 L CB -0.289 41.794 42.059 0.040 0.000 0.891 269 L HN 0.238 nan 8.230 nan 0.000 0.431 270 L N -1.083 120.010 121.223 -0.217 0.000 2.465 270 L HA -0.098 4.243 4.340 0.002 0.000 0.224 270 L C 1.630 178.414 176.870 -0.143 0.000 1.145 270 L CA 0.895 55.621 54.840 -0.189 0.000 0.834 270 L CB -0.473 41.435 42.059 -0.251 0.000 0.944 270 L HN 0.419 nan 8.230 nan 0.000 0.451 271 E N -1.286 118.816 120.200 -0.163 0.000 2.562 271 E HA 0.087 4.438 4.350 0.002 0.000 0.214 271 E C -0.058 176.383 176.600 -0.264 0.000 0.979 271 E CA -0.391 55.941 56.400 -0.114 0.000 1.002 271 E CB 0.533 30.245 29.700 0.020 0.000 1.048 271 E HN 0.296 nan 8.360 nan 0.000 0.488 272 N N 0.844 119.270 118.700 -0.456 0.000 2.412 272 N HA 0.003 4.744 4.740 0.002 0.000 0.258 272 N C 0.973 175.804 175.510 -1.132 0.000 1.236 272 N CA 1.534 53.991 53.050 -0.988 0.000 0.882 272 N CB 1.152 38.735 38.487 -1.507 0.000 1.066 272 N HN 0.368 nan 8.380 nan 0.000 0.465 273 G N 1.235 109.464 108.800 -0.951 0.000 2.213 273 G HA2 -0.233 3.728 3.960 0.002 0.000 0.226 273 G HA3 -0.233 3.728 3.960 0.002 0.000 0.226 273 G C 0.052 174.814 174.900 -0.229 0.000 0.992 273 G CA -0.285 44.571 45.100 -0.407 0.000 0.632 273 G HN 0.523 nan 8.290 nan 0.000 0.511 274 I N 1.848 122.221 120.570 -0.328 0.000 2.412 274 I HA 0.479 4.650 4.170 0.002 0.000 0.296 274 I C -0.023 175.804 176.117 -0.483 0.000 0.987 274 I CA -0.676 60.362 61.300 -0.436 0.000 1.180 274 I CB 2.045 39.705 38.000 -0.567 0.000 1.340 274 I HN -0.040 nan 8.210 nan 0.000 0.455 275 T N 6.133 120.401 114.554 -0.477 0.000 2.743 275 T HA 0.444 4.795 4.350 0.002 0.000 0.292 275 T C -0.468 173.968 174.700 -0.441 0.000 0.972 275 T CA -0.230 61.672 62.100 -0.330 0.000 0.967 275 T CB 0.068 68.819 68.868 -0.196 0.000 0.926 275 T HN 0.107 nan 8.240 nan 0.000 0.459 276 F N 5.564 125.465 119.950 -0.081 0.000 2.404 276 F HA 0.343 4.872 4.527 0.002 0.000 0.358 276 F C -1.398 174.364 175.800 -0.064 0.000 1.120 276 F CA -2.457 55.494 58.000 -0.082 0.000 1.144 276 F CB 0.303 39.230 39.000 -0.122 0.000 1.133 276 F HN 0.357 nan 8.300 nan 0.000 0.495 277 P HA -0.016 nan 4.420 nan 0.000 0.269 277 P C 0.515 177.842 177.300 0.046 0.000 1.217 277 P CA -0.317 62.810 63.100 0.045 0.000 0.783 277 P CB 0.737 32.459 31.700 0.036 0.000 0.898 278 K N 1.263 121.676 120.400 0.022 0.000 2.113 278 K HA -0.210 4.111 4.320 0.002 0.000 0.208 278 K C 0.697 177.298 176.600 0.002 0.000 1.047 278 K CA 2.214 58.506 56.287 0.008 0.000 0.928 278 K CB -0.602 31.899 32.500 0.003 0.000 0.716 278 K HN 0.405 nan 8.250 nan 0.000 0.446 279 D N 0.250 120.655 120.400 0.009 0.000 2.388 279 D HA 0.211 4.852 4.640 0.002 0.000 0.221 279 D C -0.081 176.222 176.300 0.005 0.000 1.133 279 D CA -0.358 53.644 54.000 0.003 0.000 0.831 279 D CB 0.265 41.070 40.800 0.009 0.000 0.962 279 D HN 0.397 nan 8.370 nan 0.000 0.502 280 A N 1.684 124.512 122.820 0.013 0.000 2.520 280 A HA 0.386 4.707 4.320 0.002 0.000 0.235 280 A C -1.739 175.803 177.584 -0.071 0.000 1.065 280 A CA -0.779 51.262 52.037 0.007 0.000 0.764 280 A CB -0.274 18.769 19.000 0.072 0.000 1.002 280 A HN 0.228 nan 8.150 nan 0.000 0.502 281 P HA 0.188 nan 4.420 nan 0.000 0.272 281 P C -0.007 177.087 177.300 -0.344 0.000 1.230 281 P CA -0.286 62.711 63.100 -0.172 0.000 0.788 281 P CB 0.478 32.102 31.700 -0.126 0.000 0.949 282 S N 1.871 117.378 115.700 -0.322 0.000 2.589 282 S HA 0.214 4.686 4.470 0.002 0.000 0.265 282 S C -2.019 172.222 174.600 -0.598 0.000 1.342 282 S CA -0.553 57.423 58.200 -0.373 0.000 1.005 282 S CB -0.894 62.156 63.200 -0.250 0.000 0.909 282 S HN 0.429 nan 8.310 nan 0.000 0.555 283 P HA 0.132 nan 4.420 nan 0.000 0.267 283 P C -0.953 176.067 177.300 -0.466 0.000 1.200 283 P CA 0.180 62.950 63.100 -0.549 0.000 0.772 283 P CB 0.172 31.652 31.700 -0.367 0.000 0.855 284 F N 1.756 121.529 119.950 -0.295 0.000 2.421 284 F HA 0.443 4.971 4.527 0.002 0.000 0.337 284 F C 0.587 176.068 175.800 -0.532 0.000 1.105 284 F CA -0.737 56.970 58.000 -0.488 0.000 1.049 284 F CB 0.407 39.110 39.000 -0.495 0.000 1.139 284 F HN 0.054 nan 8.300 nan 0.000 0.479 285 I N 3.944 124.289 120.570 -0.374 0.000 2.355 285 I HA 0.288 4.459 4.170 0.002 0.000 0.288 285 I C -0.775 175.159 176.117 -0.306 0.000 0.999 285 I CA -0.329 60.802 61.300 -0.282 0.000 1.163 285 I CB 0.446 38.355 38.000 -0.152 0.000 1.316 285 I HN 0.258 nan 8.210 nan 0.000 0.454 286 F N 5.506 125.476 119.950 0.033 0.000 2.412 286 F HA 0.355 4.883 4.527 0.002 0.000 0.348 286 F C 0.949 176.571 175.800 -0.296 0.000 1.102 286 F CA -0.598 57.289 58.000 -0.187 0.000 1.196 286 F CB 0.458 39.052 39.000 -0.677 0.000 1.144 286 F HN 0.250 nan 8.300 nan 0.000 0.541 287 K N 1.819 122.181 120.400 -0.064 0.000 2.326 287 K HA 0.162 4.483 4.320 0.002 0.000 0.275 287 K C 0.413 176.931 176.600 -0.137 0.000 1.018 287 K CA -0.165 56.084 56.287 -0.063 0.000 0.962 287 K CB 0.782 33.282 32.500 0.000 0.000 0.953 287 K HN 0.818 nan 8.250 nan 0.000 0.475 288 T N -0.708 113.866 114.554 0.035 0.000 2.701 288 T HA 0.122 4.473 4.350 0.002 0.000 0.303 288 T C 1.960 176.767 174.700 0.179 0.000 1.030 288 T CA -0.583 61.632 62.100 0.193 0.000 1.010 288 T CB 0.429 69.395 68.868 0.164 0.000 1.007 288 T HN 0.435 nan 8.240 nan 0.000 0.532 289 L N 0.096 121.449 121.223 0.217 0.000 1.990 289 L HA -0.137 4.204 4.340 0.002 0.000 0.213 289 L C 3.188 180.112 176.870 0.090 0.000 1.072 289 L CA 1.955 56.875 54.840 0.133 0.000 0.755 289 L CB -0.763 41.359 42.059 0.105 0.000 0.889 289 L HN 0.852 nan 8.230 nan 0.000 0.432 290 E N 0.853 121.106 120.200 0.088 0.000 2.086 290 E HA -0.303 4.048 4.350 0.002 0.000 0.205 290 E C 1.840 178.476 176.600 0.059 0.000 1.027 290 E CA 2.068 58.509 56.400 0.069 0.000 0.830 290 E CB -0.100 29.643 29.700 0.072 0.000 0.751 290 E HN 0.555 nan 8.360 nan 0.000 0.456 291 E N -0.470 119.767 120.200 0.061 0.000 2.472 291 E HA -0.133 4.218 4.350 0.002 0.000 0.200 291 E C 1.763 178.387 176.600 0.040 0.000 1.046 291 E CA 0.389 56.817 56.400 0.047 0.000 0.871 291 E CB 0.063 29.790 29.700 0.045 0.000 0.806 291 E HN 0.335 nan 8.360 nan 0.000 0.533 292 Q N -1.065 118.762 119.800 0.044 0.000 2.247 292 Q HA 0.128 4.469 4.340 0.002 0.000 0.211 292 Q C 0.900 176.920 176.000 0.033 0.000 0.861 292 Q CA 0.291 56.115 55.803 0.035 0.000 0.949 292 Q CB 1.216 29.975 28.738 0.035 0.000 1.115 292 Q HN 0.334 nan 8.270 nan 0.000 0.507 293 G N 0.976 109.798 108.800 0.037 0.000 2.168 293 G HA2 -0.267 3.694 3.960 0.002 0.000 0.257 293 G HA3 -0.267 3.694 3.960 0.002 0.000 0.257 293 G C -0.030 174.891 174.900 0.034 0.000 0.997 293 G CA 0.090 45.210 45.100 0.033 0.000 0.708 293 G HN 0.145 nan 8.290 nan 0.000 0.520 294 L N 0.000 121.247 121.223 0.040 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.863 54.840 0.038 0.000 0.813 294 L CB 0.000 42.085 42.059 0.043 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502