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 1nx8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEIVKFNPVM ASGFGAYIDH RDFLEAKTET IKNLLMRQGF VVVKNLDIDS DATA SEQUENCE DTFRDIYSAY GTIVEYXXXX XXXXXXXRDT LKLEGEKGKI VTGRGQLPFH DATA SEQUENCE ADGGLLLSQV DQVFLYAAEI KNVKFRGATT VCDHALACQE MPAHLLRVLE DATA SEQUENCE EETFEVRVLX XXXXXXXXXX XWFKVPVFTD LGWVRKMLIY FPFDEGQPAS DATA SEQUENCE WEPRIVGFTD HETQAFFQEL GAFLKQPRYY YKHFWEDGDL LIMDNRRVIH DATA SEQUENCE EREEFNDDDI VRRLYRGQTA D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 3 E N 3.005 123.188 120.200 -0.029 0.000 2.254 3 E HA 0.611 4.961 4.350 0.001 0.000 0.261 3 E C -0.506 176.089 176.600 -0.008 0.000 1.051 3 E CA -0.906 55.482 56.400 -0.020 0.000 0.902 3 E CB 1.304 30.988 29.700 -0.027 0.000 1.168 3 E HN 0.597 nan 8.360 nan 0.000 0.423 4 I N 1.548 122.122 120.570 0.007 0.000 2.406 4 I HA 0.223 4.393 4.170 0.001 0.000 0.290 4 I C -0.599 175.546 176.117 0.048 0.000 0.999 4 I CA -1.010 60.311 61.300 0.034 0.000 1.124 4 I CB 1.624 39.646 38.000 0.037 0.000 1.289 4 I HN 0.191 nan 8.210 nan 0.000 0.441 5 V N 2.512 122.475 119.914 0.082 0.000 2.539 5 V HA 0.630 4.750 4.120 0.001 0.000 0.292 5 V C 0.447 176.655 176.094 0.190 0.000 1.045 5 V CA -1.010 61.357 62.300 0.112 0.000 0.945 5 V CB 0.824 32.723 31.823 0.127 0.000 0.993 5 V HN 0.793 nan 8.190 nan 0.000 0.464 6 K N 3.461 123.946 120.400 0.141 0.000 2.298 6 K HA 0.700 5.020 4.320 0.001 0.000 0.280 6 K C -0.795 175.937 176.600 0.221 0.000 1.032 6 K CA -0.081 56.274 56.287 0.114 0.000 0.958 6 K CB 0.577 33.105 32.500 0.046 0.000 0.978 6 K HN 1.244 nan 8.250 nan 0.000 0.472 7 F N -0.873 119.083 119.950 0.010 0.000 2.662 7 F HA 0.636 5.164 4.527 0.001 0.000 0.312 7 F C -0.817 174.990 175.800 0.012 0.000 1.113 7 F CA -1.456 56.550 58.000 0.010 0.000 0.951 7 F CB 1.593 40.575 39.000 -0.031 0.000 1.344 7 F HN 0.398 nan 8.300 nan 0.000 0.462 8 N N 1.705 120.492 118.700 0.145 0.000 2.314 8 N HA 0.503 5.243 4.740 0.001 0.000 0.304 8 N C -2.978 172.653 175.510 0.203 0.000 1.073 8 N CA -1.640 51.442 53.050 0.054 0.000 0.822 8 N CB 2.382 40.945 38.487 0.127 0.000 1.280 8 N HN 0.318 nan 8.380 nan 0.000 0.489 9 P HA 0.092 nan 4.420 nan 0.000 0.272 9 P C 0.664 177.936 177.300 -0.047 0.000 1.223 9 P CA -0.299 62.832 63.100 0.052 0.000 0.784 9 P CB 1.151 32.886 31.700 0.058 0.000 0.923 10 V N 0.265 120.008 119.914 -0.285 0.000 2.672 10 V HA 0.041 4.161 4.120 0.001 0.000 0.242 10 V C 1.075 177.149 176.094 -0.034 0.000 1.059 10 V CA 1.357 63.432 62.300 -0.375 0.000 1.081 10 V CB -0.431 30.909 31.823 -0.805 0.000 0.752 10 V HN 0.442 nan 8.190 nan 0.000 0.472 11 M N -0.230 119.376 119.600 0.010 0.000 2.342 11 M HA 0.430 4.910 4.480 0.001 0.000 0.332 11 M C 1.312 177.666 176.300 0.090 0.000 1.166 11 M CA -0.073 55.297 55.300 0.116 0.000 1.086 11 M CB 0.549 33.279 32.600 0.216 0.000 1.541 11 M HN 0.125 nan 8.290 nan 0.000 0.462 12 A N 1.253 124.120 122.820 0.077 0.000 2.015 12 A HA -0.104 4.217 4.320 0.001 0.000 0.219 12 A C 2.090 179.703 177.584 0.048 0.000 1.163 12 A CA 1.994 54.063 52.037 0.053 0.000 0.646 12 A CB -0.775 18.245 19.000 0.034 0.000 0.806 12 A HN 0.926 nan 8.150 nan 0.000 0.448 13 S N -1.842 113.891 115.700 0.056 0.000 2.447 13 S HA 0.278 4.748 4.470 0.001 0.000 0.233 13 S C 1.530 176.186 174.600 0.093 0.000 1.006 13 S CA 1.395 59.632 58.200 0.061 0.000 0.957 13 S CB -0.348 62.886 63.200 0.057 0.000 0.773 13 S HN 1.896 nan 8.310 nan 0.000 0.507 14 G N -0.101 108.766 108.800 0.112 0.000 2.184 14 G HA2 -0.193 3.767 3.960 0.001 0.000 0.206 14 G HA3 -0.193 3.767 3.960 0.001 0.000 0.206 14 G C -0.144 174.846 174.900 0.150 0.000 0.995 14 G CA -0.097 45.072 45.100 0.115 0.000 0.651 14 G HN 0.508 nan 8.290 nan 0.000 0.511 15 F N 1.697 121.628 119.950 -0.031 0.000 2.403 15 F HA 0.544 5.071 4.527 0.001 0.000 0.320 15 F C 1.102 176.712 175.800 -0.317 0.000 1.176 15 F CA 1.321 59.259 58.000 -0.102 0.000 1.206 15 F CB 1.019 40.017 39.000 -0.003 0.000 1.235 15 F HN 1.387 nan 8.300 nan 0.000 0.565 16 G N 1.647 109.681 108.800 -1.278 0.000 2.755 16 G HA2 0.417 4.377 3.960 0.001 0.000 0.686 16 G HA3 0.417 4.377 3.960 0.001 0.000 0.686 16 G C -1.625 172.672 174.900 -1.006 0.000 1.427 16 G CA -0.512 43.526 45.100 -1.770 0.000 0.873 16 G HN 1.697 nan 8.290 nan 0.000 0.580 17 A N 0.685 122.911 122.820 -0.989 0.000 2.446 17 A HA 0.695 5.015 4.320 0.001 0.000 0.282 17 A C -0.691 176.699 177.584 -0.324 0.000 1.102 17 A CA -0.510 51.239 52.037 -0.480 0.000 0.737 17 A CB 0.804 19.439 19.000 -0.609 0.000 1.212 17 A HN 1.213 nan 8.150 nan 0.000 0.434 18 Y N 2.264 122.532 120.300 -0.052 0.000 2.393 18 Y HA 0.496 5.047 4.550 0.001 0.000 0.338 18 Y C 0.327 176.266 175.900 0.065 0.000 1.029 18 Y CA 0.229 58.325 58.100 -0.006 0.000 1.239 18 Y CB 0.921 39.392 38.460 0.018 0.000 1.170 18 Y HN 0.489 nan 8.280 nan 0.000 0.515 19 I N 3.213 123.915 120.570 0.220 0.000 2.466 19 I HA 0.140 4.310 4.170 0.001 0.000 0.289 19 I C -0.553 175.683 176.117 0.199 0.000 1.026 19 I CA -0.916 60.508 61.300 0.206 0.000 1.078 19 I CB 1.789 39.913 38.000 0.206 0.000 1.249 19 I HN 0.578 nan 8.210 nan 0.000 0.429 20 D N 4.806 125.313 120.400 0.178 0.000 2.472 20 D HA -0.089 4.552 4.640 0.001 0.000 0.237 20 D C 1.772 178.191 176.300 0.197 0.000 1.141 20 D CA 0.206 54.303 54.000 0.160 0.000 0.875 20 D CB 0.759 41.610 40.800 0.086 0.000 1.192 20 D HN 0.615 nan 8.370 nan 0.000 0.450 21 H N 4.212 123.381 119.070 0.164 0.000 2.422 21 H HA -0.130 4.426 4.556 0.000 0.000 0.298 21 H C 1.378 176.842 175.328 0.226 0.000 1.098 21 H CA 1.327 57.503 56.048 0.213 0.000 1.315 21 H CB 0.025 29.892 29.762 0.175 0.000 1.382 21 H HN 0.453 nan 8.280 nan 0.000 0.523 22 R N 0.401 120.681 120.500 -0.367 0.000 2.075 22 R HA -0.046 4.294 4.340 0.001 0.000 0.226 22 R C 2.029 178.312 176.300 -0.028 0.000 1.114 22 R CA 1.154 57.120 56.100 -0.224 0.000 0.972 22 R CB 0.110 30.238 30.300 -0.287 0.000 0.869 22 R HN 0.304 nan 8.270 nan 0.000 0.437 23 D N 0.327 120.739 120.400 0.019 0.000 2.144 23 D HA -0.172 4.469 4.640 0.001 0.000 0.199 23 D C 1.499 177.872 176.300 0.121 0.000 0.984 23 D CA 0.977 55.018 54.000 0.067 0.000 0.834 23 D CB -0.198 40.657 40.800 0.092 0.000 0.955 23 D HN 0.059 nan 8.370 nan 0.000 0.465 24 F N 1.259 121.248 119.950 0.064 0.000 2.075 24 F HA -0.105 4.422 4.527 0.000 0.000 0.297 24 F C 2.075 177.930 175.800 0.092 0.000 1.113 24 F CA 1.191 59.251 58.000 0.099 0.000 1.218 24 F CB -0.363 38.727 39.000 0.149 0.000 0.984 24 F HN -0.117 nan 8.300 nan 0.000 0.472 25 L N 0.120 121.358 121.223 0.025 0.000 2.217 25 L HA -0.083 4.257 4.340 0.001 0.000 0.211 25 L C 2.720 179.524 176.870 -0.110 0.000 1.107 25 L CA 1.378 56.172 54.840 -0.077 0.000 0.783 25 L CB -1.296 40.817 42.059 0.090 0.000 0.919 25 L HN 0.346 nan 8.230 nan 0.000 0.442 26 E N 0.756 120.914 120.200 -0.069 0.000 2.299 26 E HA 0.244 4.595 4.350 0.001 0.000 0.193 26 E C 1.140 177.686 176.600 -0.090 0.000 0.998 26 E CA 0.601 56.963 56.400 -0.064 0.000 0.851 26 E CB -0.280 29.399 29.700 -0.034 0.000 0.795 26 E HN 0.494 nan 8.360 nan 0.000 0.492 27 A N 0.924 123.669 122.820 -0.124 0.000 2.388 27 A HA 0.478 4.798 4.320 0.001 0.000 0.257 27 A C 0.251 177.732 177.584 -0.173 0.000 1.095 27 A CA -0.383 51.579 52.037 -0.125 0.000 0.791 27 A CB 0.223 19.160 19.000 -0.106 0.000 1.029 27 A HN 0.342 nan 8.150 nan 0.000 0.489 28 K N 1.100 121.418 120.400 -0.136 0.000 2.414 28 K HA 0.112 4.432 4.320 0.001 0.000 0.272 28 K C 1.149 177.624 176.600 -0.208 0.000 0.993 28 K CA 0.317 56.510 56.287 -0.156 0.000 0.964 28 K CB 0.351 32.777 32.500 -0.123 0.000 0.925 28 K HN 0.750 nan 8.250 nan 0.000 0.487 29 T N 1.530 115.923 114.554 -0.269 0.000 2.699 29 T HA -0.200 4.150 4.350 0.001 0.000 0.268 29 T C 1.659 176.094 174.700 -0.441 0.000 1.036 29 T CA 1.806 63.634 62.100 -0.453 0.000 1.147 29 T CB -0.150 68.421 68.868 -0.494 0.000 0.862 29 T HN 0.662 nan 8.240 nan 0.000 0.446 30 E N 0.510 120.541 120.200 -0.281 0.000 2.153 30 E HA -0.107 4.243 4.350 0.001 0.000 0.194 30 E C 2.163 178.677 176.600 -0.143 0.000 0.988 30 E CA 1.400 57.681 56.400 -0.197 0.000 0.811 30 E CB -0.394 29.221 29.700 -0.141 0.000 0.746 30 E HN 0.400 nan 8.360 nan 0.000 0.466 31 T N 0.756 115.234 114.554 -0.126 0.000 2.821 31 T HA -0.072 4.278 4.350 0.001 0.000 0.267 31 T C 1.574 176.237 174.700 -0.061 0.000 1.046 31 T CA 1.135 63.185 62.100 -0.083 0.000 1.139 31 T CB -0.049 68.780 68.868 -0.066 0.000 0.871 31 T HN 0.136 nan 8.240 nan 0.000 0.454 32 I N 1.154 121.700 120.570 -0.039 0.000 2.333 32 I HA 0.022 4.192 4.170 0.001 0.000 0.246 32 I C 2.368 178.539 176.117 0.090 0.000 1.106 32 I CA 1.112 62.458 61.300 0.075 0.000 1.411 32 I CB -1.012 37.155 38.000 0.277 0.000 1.082 32 I HN 0.221 nan 8.210 nan 0.000 0.420 33 K N 1.360 121.801 120.400 0.068 0.000 2.063 33 K HA -0.191 4.129 4.320 0.001 0.000 0.208 33 K C 1.835 178.424 176.600 -0.017 0.000 1.048 33 K CA 1.754 58.104 56.287 0.104 0.000 0.928 33 K CB -0.051 32.442 32.500 -0.012 0.000 0.713 33 K HN 0.383 nan 8.250 nan 0.000 0.442 34 N N 0.326 118.979 118.700 -0.077 0.000 2.084 34 N HA -0.178 4.562 4.740 0.001 0.000 0.190 34 N C 1.767 177.193 175.510 -0.140 0.000 1.030 34 N CA 0.865 53.842 53.050 -0.121 0.000 0.849 34 N CB -0.079 38.341 38.487 -0.111 0.000 1.012 34 N HN 0.045 nan 8.380 nan 0.000 0.423 35 L N 1.540 122.680 121.223 -0.139 0.000 2.042 35 L HA -0.102 4.238 4.340 0.001 0.000 0.210 35 L C 1.864 178.587 176.870 -0.245 0.000 1.076 35 L CA 1.361 56.064 54.840 -0.228 0.000 0.749 35 L CB -0.546 41.340 42.059 -0.289 0.000 0.893 35 L HN 0.205 nan 8.230 nan 0.000 0.432 36 L N -1.481 119.642 121.223 -0.167 0.000 2.081 36 L HA -0.292 4.048 4.340 0.001 0.000 0.212 36 L C 2.526 179.348 176.870 -0.080 0.000 1.080 36 L CA 1.667 56.421 54.840 -0.143 0.000 0.754 36 L CB -0.444 41.578 42.059 -0.062 0.000 0.893 36 L HN 0.345 nan 8.230 nan 0.000 0.433 37 M N -0.527 119.019 119.600 -0.090 0.000 2.117 37 M HA -0.209 4.271 4.480 0.001 0.000 0.262 37 M C 2.304 178.667 176.300 0.106 0.000 1.065 37 M CA 1.858 57.115 55.300 -0.072 0.000 1.114 37 M CB -0.432 31.858 32.600 -0.516 0.000 1.361 37 M HN 0.317 nan 8.290 nan 0.000 0.408 38 R N -0.874 119.621 120.500 -0.009 0.000 2.265 38 R HA 0.062 4.402 4.340 0.001 0.000 0.194 38 R C 1.394 177.705 176.300 0.019 0.000 0.931 38 R CA 0.375 56.516 56.100 0.069 0.000 1.032 38 R CB -0.021 30.292 30.300 0.022 0.000 0.980 38 R HN 0.295 nan 8.270 nan 0.000 0.497 39 Q N 0.288 119.953 119.800 -0.225 0.000 2.319 39 Q HA 0.203 4.544 4.340 0.001 0.000 0.209 39 Q C 1.196 176.560 176.000 -1.060 0.000 0.884 39 Q CA 0.807 56.253 55.803 -0.596 0.000 0.938 39 Q CB 1.371 29.682 28.738 -0.712 0.000 1.098 39 Q HN 0.603 nan 8.270 nan 0.000 0.517 40 G N 1.820 110.343 108.800 -0.461 0.000 2.779 40 G HA2 -0.334 3.626 3.960 0.001 0.000 0.230 40 G HA3 -0.334 3.626 3.960 0.001 0.000 0.230 40 G C 0.183 175.019 174.900 -0.106 0.000 1.243 40 G CA 0.730 45.694 45.100 -0.226 0.000 0.769 40 G HN 0.449 nan 8.290 nan 0.000 0.516 41 F N -1.759 117.890 119.950 -0.503 0.000 2.654 41 F HA 0.797 5.324 4.527 0.000 0.000 0.308 41 F C -0.868 174.681 175.800 -0.418 0.000 1.108 41 F CA -1.545 56.220 58.000 -0.392 0.000 0.957 41 F CB 1.748 40.549 39.000 -0.332 0.000 1.309 41 F HN 0.263 nan 8.300 nan 0.000 0.446 42 V N 2.943 122.722 119.914 -0.225 0.000 2.531 42 V HA 0.618 4.738 4.120 0.001 0.000 0.301 42 V C -0.963 175.041 176.094 -0.151 0.000 1.034 42 V CA -0.786 61.359 62.300 -0.257 0.000 0.865 42 V CB 1.914 33.637 31.823 -0.166 0.000 0.995 42 V HN 0.770 nan 8.190 nan 0.000 0.424 43 V N 5.890 125.721 119.914 -0.138 0.000 2.409 43 V HA 0.537 4.657 4.120 0.001 0.000 0.291 43 V C -0.368 175.759 176.094 0.056 0.000 1.020 43 V CA -0.565 61.725 62.300 -0.016 0.000 0.848 43 V CB 1.855 33.741 31.823 0.106 0.000 0.990 43 V HN 0.584 nan 8.190 nan 0.000 0.430 44 V N 5.548 125.462 119.914 0.001 0.000 2.448 44 V HA 0.525 4.645 4.120 0.001 0.000 0.295 44 V C 0.023 176.181 176.094 0.107 0.000 1.025 44 V CA -0.880 61.435 62.300 0.025 0.000 0.859 44 V CB 1.750 33.459 31.823 -0.191 0.000 0.988 44 V HN 0.819 nan 8.190 nan 0.000 0.431 45 K N 2.585 123.072 120.400 0.145 0.000 2.211 45 K HA 0.539 4.859 4.320 0.001 0.000 0.237 45 K C 0.142 176.799 176.600 0.096 0.000 1.002 45 K CA -0.864 55.499 56.287 0.127 0.000 0.885 45 K CB 0.847 33.412 32.500 0.109 0.000 1.136 45 K HN 0.692 nan 8.250 nan 0.000 0.448 46 N N 0.230 118.946 118.700 0.028 0.000 2.741 46 N HA -0.213 4.527 4.740 0.001 0.000 0.250 46 N C -0.716 174.664 175.510 -0.216 0.000 1.115 46 N CA 0.633 53.617 53.050 -0.110 0.000 0.724 46 N CB -1.483 36.894 38.487 -0.184 0.000 1.090 46 N HN 0.475 nan 8.380 nan 0.000 0.558 47 L N 0.562 121.804 121.223 0.032 0.000 2.395 47 L HA 0.234 4.575 4.340 0.001 0.000 0.269 47 L C 0.611 177.579 176.870 0.164 0.000 1.133 47 L CA 0.023 54.943 54.840 0.135 0.000 0.812 47 L CB 0.771 43.012 42.059 0.304 0.000 1.125 47 L HN -0.056 nan 8.230 nan 0.000 0.452 48 D N 3.665 124.150 120.400 0.143 0.000 2.443 48 D HA 0.349 4.989 4.640 0.001 0.000 0.281 48 D C -0.795 175.591 176.300 0.143 0.000 1.210 48 D CA -0.293 53.799 54.000 0.154 0.000 0.875 48 D CB 0.332 41.184 40.800 0.087 0.000 1.125 48 D HN 0.315 nan 8.370 nan 0.000 0.503 49 I N -0.846 119.809 120.570 0.141 0.000 2.740 49 I HA 0.664 4.834 4.170 0.001 0.000 0.303 49 I C -0.059 176.095 176.117 0.062 0.000 1.044 49 I CA -0.993 60.330 61.300 0.039 0.000 1.064 49 I CB 1.937 39.903 38.000 -0.056 0.000 1.249 49 I HN -0.040 nan 8.210 nan 0.000 0.433 50 D N 2.483 122.934 120.400 0.084 0.000 2.506 50 D HA 0.133 4.773 4.640 0.001 0.000 0.272 50 D C 1.073 177.451 176.300 0.130 0.000 1.214 50 D CA 0.001 54.087 54.000 0.144 0.000 1.067 50 D CB 1.208 42.072 40.800 0.106 0.000 1.117 50 D HN 0.695 nan 8.370 nan 0.000 0.578 51 S N -0.745 115.001 115.700 0.076 0.000 2.402 51 S HA -0.171 4.299 4.470 0.001 0.000 0.229 51 S C 1.118 175.725 174.600 0.012 0.000 1.021 51 S CA 1.009 59.144 58.200 -0.108 0.000 0.974 51 S CB -0.296 62.604 63.200 -0.500 0.000 0.800 51 S HN 0.443 nan 8.310 nan 0.000 0.484 52 D N 1.606 122.003 120.400 -0.005 0.000 2.149 52 D HA -0.009 4.631 4.640 0.001 0.000 0.201 52 D C 1.932 178.210 176.300 -0.036 0.000 0.972 52 D CA 1.585 55.568 54.000 -0.029 0.000 0.835 52 D CB -0.616 40.169 40.800 -0.025 0.000 0.966 52 D HN 0.463 nan 8.370 nan 0.000 0.476 53 T N 0.678 115.236 114.554 0.007 0.000 2.812 53 T HA -0.111 4.239 4.350 0.001 0.000 0.264 53 T C 1.683 176.393 174.700 0.017 0.000 1.042 53 T CA 0.371 62.474 62.100 0.005 0.000 1.140 53 T CB -0.361 68.526 68.868 0.031 0.000 0.870 53 T HN 0.089 nan 8.240 nan 0.000 0.445 54 F N 2.402 122.292 119.950 -0.100 0.000 2.126 54 F HA -0.071 4.456 4.527 0.000 0.000 0.299 54 F C 2.464 178.207 175.800 -0.095 0.000 1.096 54 F CA 1.284 59.247 58.000 -0.061 0.000 1.255 54 F CB -0.271 38.722 39.000 -0.011 0.000 0.997 54 F HN -0.088 nan 8.300 nan 0.000 0.479 55 R N 0.312 120.626 120.500 -0.311 0.000 2.073 55 R HA -0.170 4.171 4.340 0.001 0.000 0.234 55 R C 2.011 177.842 176.300 -0.782 0.000 1.134 55 R CA 2.013 57.622 56.100 -0.818 0.000 0.952 55 R CB -0.542 29.507 30.300 -0.418 0.000 0.850 55 R HN 0.254 nan 8.270 nan 0.000 0.433 56 D N 0.376 120.544 120.400 -0.386 0.000 2.123 56 D HA -0.179 4.461 4.640 0.001 0.000 0.196 56 D C 1.914 178.068 176.300 -0.242 0.000 0.992 56 D CA 1.384 55.224 54.000 -0.268 0.000 0.833 56 D CB -0.143 40.571 40.800 -0.143 0.000 0.954 56 D HN 0.335 nan 8.370 nan 0.000 0.455 57 I N 0.544 120.988 120.570 -0.209 0.000 2.113 57 I HA -0.298 3.872 4.170 0.001 0.000 0.238 57 I C 2.591 178.628 176.117 -0.134 0.000 1.070 57 I CA 1.180 62.440 61.300 -0.067 0.000 1.332 57 I CB -0.460 37.594 38.000 0.090 0.000 1.044 57 I HN 0.080 nan 8.210 nan 0.000 0.402 58 Y N 1.319 121.247 120.300 -0.620 0.000 2.242 58 Y HA -0.190 4.361 4.550 0.000 0.000 0.291 58 Y C 2.608 178.227 175.900 -0.469 0.000 1.137 58 Y CA 1.001 58.424 58.100 -1.129 0.000 1.181 58 Y CB -1.566 35.716 38.460 -1.964 0.000 0.989 58 Y HN 0.173 nan 8.280 nan 0.000 0.527 59 S N 0.733 116.127 115.700 -0.510 0.000 2.447 59 S HA -0.030 4.441 4.470 0.001 0.000 0.233 59 S C 2.072 176.642 174.600 -0.049 0.000 1.006 59 S CA 0.553 58.605 58.200 -0.246 0.000 0.957 59 S CB -0.901 62.082 63.200 -0.363 0.000 0.773 59 S HN 0.636 nan 8.310 nan 0.000 0.507 60 A N 0.297 123.108 122.820 -0.015 0.000 2.121 60 A HA 0.119 4.439 4.320 0.001 0.000 0.218 60 A C 1.602 179.223 177.584 0.062 0.000 1.154 60 A CA 0.695 52.733 52.037 0.002 0.000 0.679 60 A CB -0.849 18.116 19.000 -0.058 0.000 0.795 60 A HN 0.599 nan 8.150 nan 0.000 0.458 61 Y N -0.598 119.716 120.300 0.023 0.000 2.544 61 Y HA 0.341 4.891 4.550 0.000 0.000 0.286 61 Y C 1.597 177.553 175.900 0.094 0.000 1.141 61 Y CA 0.300 58.464 58.100 0.107 0.000 1.299 61 Y CB -0.011 38.612 38.460 0.272 0.000 1.030 61 Y HN 0.438 nan 8.280 nan 0.000 0.543 62 G N -1.459 107.466 108.800 0.208 0.000 2.404 62 G HA2 0.081 4.041 3.960 0.001 0.000 0.253 62 G HA3 0.081 4.041 3.960 0.001 0.000 0.253 62 G C -1.155 173.813 174.900 0.112 0.000 1.253 62 G CA -0.868 44.317 45.100 0.142 0.000 0.917 62 G HN -0.204 nan 8.290 nan 0.000 0.480 63 T N 1.409 116.025 114.554 0.102 0.000 2.832 63 T HA 0.481 4.831 4.350 0.001 0.000 0.296 63 T C 0.805 175.572 174.700 0.111 0.000 0.968 63 T CA 0.057 62.208 62.100 0.085 0.000 1.107 63 T CB 0.756 69.666 68.868 0.071 0.000 0.916 63 T HN 0.453 nan 8.240 nan 0.000 0.517 64 I N 3.427 124.062 120.570 0.107 0.000 2.598 64 I HA 0.042 4.213 4.170 0.001 0.000 0.284 64 I C 0.207 176.395 176.117 0.119 0.000 1.140 64 I CA -0.189 61.198 61.300 0.146 0.000 1.420 64 I CB 0.408 38.494 38.000 0.145 0.000 1.387 64 I HN 0.287 nan 8.210 nan 0.000 0.553 65 V N 7.213 127.205 119.914 0.129 0.000 2.432 65 V HA 0.204 4.325 4.120 0.001 0.000 0.275 65 V C 0.325 176.495 176.094 0.126 0.000 1.043 65 V CA -0.661 61.708 62.300 0.115 0.000 0.925 65 V CB 0.897 32.793 31.823 0.122 0.000 0.985 65 V HN 0.676 nan 8.190 nan 0.000 0.466 66 E N 3.268 123.525 120.200 0.094 0.000 2.250 66 E HA 0.506 4.856 4.350 0.001 0.000 0.269 66 E C -1.112 175.558 176.600 0.116 0.000 1.018 66 E CA -0.532 55.907 56.400 0.066 0.000 0.873 66 E CB 1.733 31.416 29.700 -0.027 0.000 1.134 66 E HN 0.736 nan 8.360 nan 0.000 0.403 80 D N -0.640 119.791 120.400 0.052 0.000 2.394 80 D HA 0.053 4.694 4.640 0.001 0.000 0.237 80 D C 0.604 177.140 176.300 0.394 0.000 1.028 80 D CA 1.381 55.512 54.000 0.218 0.000 0.937 80 D CB -0.227 40.690 40.800 0.195 0.000 1.072 80 D HN 0.305 nan 8.370 nan 0.000 0.457 81 T N 1.422 116.210 114.554 0.390 0.000 2.729 81 T HA 0.332 4.682 4.350 0.001 0.000 0.296 81 T C -0.007 174.865 174.700 0.288 0.000 0.928 81 T CA -0.486 61.824 62.100 0.350 0.000 1.045 81 T CB 0.629 69.677 68.868 0.301 0.000 0.902 81 T HN 0.052 nan 8.240 nan 0.000 0.500 82 L N 3.514 124.797 121.223 0.100 0.000 2.265 82 L HA 0.501 4.841 4.340 0.001 0.000 0.288 82 L C 0.632 177.485 176.870 -0.028 0.000 1.058 82 L CA -0.758 53.953 54.840 -0.214 0.000 0.809 82 L CB 0.375 42.171 42.059 -0.440 0.000 1.179 82 L HN 0.660 nan 8.230 nan 0.000 0.429 83 K N 6.666 127.059 120.400 -0.012 0.000 2.263 83 K HA 0.469 4.789 4.320 0.001 0.000 0.282 83 K C -0.715 175.888 176.600 0.005 0.000 1.089 83 K CA -0.303 56.032 56.287 0.079 0.000 0.907 83 K CB 0.038 32.609 32.500 0.119 0.000 1.148 83 K HN 0.638 nan 8.250 nan 0.000 0.470 84 L N 2.991 124.204 121.223 -0.017 0.000 2.282 84 L HA 0.290 4.631 4.340 0.001 0.000 0.287 84 L C 0.713 177.558 176.870 -0.042 0.000 1.075 84 L CA -0.192 54.630 54.840 -0.030 0.000 0.839 84 L CB 0.870 42.898 42.059 -0.051 0.000 1.219 84 L HN 0.825 nan 8.230 nan 0.000 0.434 85 E N 2.189 122.395 120.200 0.010 0.000 2.583 85 E HA 0.166 4.516 4.350 0.001 0.000 0.213 85 E C 0.921 177.573 176.600 0.086 0.000 0.989 85 E CA 0.098 56.504 56.400 0.010 0.000 0.991 85 E CB 1.068 30.779 29.700 0.018 0.000 1.040 85 E HN 0.888 nan 8.360 nan 0.000 0.481 86 G N 1.730 110.632 108.800 0.170 0.000 2.289 86 G HA2 -0.304 3.657 3.960 0.001 0.000 0.280 86 G HA3 -0.304 3.657 3.960 0.001 0.000 0.280 86 G C -0.021 174.922 174.900 0.070 0.000 1.089 86 G CA 0.391 45.628 45.100 0.229 0.000 0.939 86 G HN 0.408 nan 8.290 nan 0.000 0.499 87 E N -0.340 119.882 120.200 0.036 0.000 2.316 87 E HA 0.763 5.113 4.350 0.001 0.000 0.275 87 E C 0.577 177.163 176.600 -0.024 0.000 1.029 87 E CA 0.625 57.029 56.400 0.008 0.000 0.871 87 E CB 0.255 29.961 29.700 0.011 0.000 1.022 87 E HN 1.884 nan 8.360 nan 0.000 0.418 88 K N 0.412 120.793 120.400 -0.031 0.000 2.326 88 K HA 0.562 4.882 4.320 0.001 0.000 0.275 88 K C 1.391 177.964 176.600 -0.045 0.000 1.018 88 K CA 0.150 56.406 56.287 -0.051 0.000 0.962 88 K CB 0.231 32.705 32.500 -0.043 0.000 0.953 88 K HN 2.242 nan 8.250 nan 0.000 0.475 89 G N -1.245 107.520 108.800 -0.059 0.000 2.137 89 G HA2 0.209 4.169 3.960 0.001 0.000 0.237 89 G HA3 0.209 4.169 3.960 0.001 0.000 0.237 89 G C 0.256 175.125 174.900 -0.052 0.000 1.002 89 G CA 1.355 46.423 45.100 -0.054 0.000 0.702 89 G HN 1.654 nan 8.290 nan 0.000 0.515 90 K N -2.368 117.998 120.400 -0.056 0.000 2.409 90 K HA 1.089 5.410 4.320 0.001 0.000 0.252 90 K C 1.001 177.564 176.600 -0.061 0.000 1.036 90 K CA 0.293 56.552 56.287 -0.046 0.000 0.871 90 K CB 1.026 33.512 32.500 -0.023 0.000 1.374 90 K HN 1.600 nan 8.250 nan 0.000 0.459 91 I N -0.553 119.989 120.570 -0.047 0.000 3.578 91 I HA 0.241 4.412 4.170 0.001 0.000 0.238 91 I C 2.168 178.289 176.117 0.006 0.000 1.080 91 I CA 1.270 62.539 61.300 -0.052 0.000 1.538 91 I CB -0.800 37.148 38.000 -0.086 0.000 1.477 91 I HN 0.473 nan 8.210 nan 0.000 0.464 92 V N 0.930 120.868 119.914 0.040 0.000 2.343 92 V HA -0.229 3.892 4.120 0.001 0.000 0.247 92 V C 2.468 178.605 176.094 0.071 0.000 1.051 92 V CA 2.717 65.066 62.300 0.082 0.000 1.036 92 V CB -0.757 31.127 31.823 0.102 0.000 0.654 92 V HN 0.760 nan 8.190 nan 0.000 0.451 93 T N -0.167 114.410 114.554 0.039 0.000 3.144 93 T HA 0.281 4.631 4.350 0.001 0.000 0.249 93 T C 0.848 175.574 174.700 0.043 0.000 1.089 93 T CA 0.597 62.718 62.100 0.035 0.000 0.989 93 T CB 0.053 68.923 68.868 0.005 0.000 0.992 93 T HN 0.571 nan 8.240 nan 0.000 0.540 94 G N 0.941 109.752 108.800 0.018 0.000 2.509 94 G HA2 0.331 4.291 3.960 0.001 0.000 0.269 94 G HA3 0.331 4.291 3.960 0.001 0.000 0.269 94 G C 0.482 175.293 174.900 -0.149 0.000 1.416 94 G CA -0.692 44.377 45.100 -0.052 0.000 1.052 94 G HN 0.249 nan 8.290 nan 0.000 0.542 95 R N -0.800 119.468 120.500 -0.386 0.000 2.437 95 R HA 0.224 4.564 4.340 0.001 0.000 0.257 95 R C 1.146 176.938 176.300 -0.845 0.000 0.927 95 R CA 0.151 55.631 56.100 -1.034 0.000 1.078 95 R CB 0.924 30.760 30.300 -0.775 0.000 1.161 95 R HN 0.460 nan 8.270 nan 0.000 0.529 96 G N 0.259 108.848 108.800 -0.351 0.000 2.606 96 G HA2 0.070 4.030 3.960 0.001 0.000 0.262 96 G HA3 0.070 4.030 3.960 0.001 0.000 0.262 96 G C -0.966 173.912 174.900 -0.037 0.000 1.394 96 G CA -0.419 44.580 45.100 -0.169 0.000 1.044 96 G HN 0.022 nan 8.290 nan 0.000 0.553 97 Q N -0.775 119.026 119.800 0.002 0.000 2.327 97 Q HA 0.320 4.660 4.340 0.001 0.000 0.254 97 Q C -1.361 174.597 176.000 -0.070 0.000 0.952 97 Q CA -0.405 55.388 55.803 -0.018 0.000 0.884 97 Q CB 0.891 29.598 28.738 -0.053 0.000 1.224 97 Q HN 0.160 nan 8.270 nan 0.000 0.422 98 L N 7.405 128.560 121.223 -0.113 0.000 2.316 98 L HA 0.476 4.817 4.340 0.001 0.000 0.280 98 L C -2.248 174.475 176.870 -0.244 0.000 1.006 98 L CA -2.050 52.649 54.840 -0.234 0.000 0.836 98 L CB 1.317 43.408 42.059 0.053 0.000 1.221 98 L HN 0.604 nan 8.230 nan 0.000 0.418 99 P HA 0.153 nan 4.420 nan 0.000 0.277 99 P C -0.097 177.237 177.300 0.056 0.000 1.271 99 P CA -0.519 62.417 63.100 -0.273 0.000 0.795 99 P CB 0.442 31.960 31.700 -0.304 0.000 1.101 100 F N 1.465 121.335 119.950 -0.134 0.000 2.579 100 F HA -0.057 4.470 4.527 0.000 0.000 0.397 100 F C 1.645 177.425 175.800 -0.033 0.000 1.027 100 F CA 1.192 59.028 58.000 -0.274 0.000 1.217 100 F CB -0.064 38.394 39.000 -0.903 0.000 0.986 100 F HN 0.435 nan 8.300 nan 0.000 0.551 101 H N 1.765 120.787 119.070 -0.080 0.000 2.967 101 H HA 0.773 5.329 4.556 0.001 0.000 0.318 101 H C -1.794 173.273 175.328 -0.435 0.000 1.375 101 H CA -1.352 54.465 56.048 -0.385 0.000 1.132 101 H CB 0.974 30.495 29.762 -0.403 0.000 1.848 101 H HN 0.564 nan 8.280 nan 0.000 0.524 102 A N 1.066 123.647 122.820 -0.400 0.000 2.356 102 A HA 0.455 4.775 4.320 0.001 0.000 0.323 102 A C -0.806 176.828 177.584 0.083 0.000 1.119 102 A CA -0.729 51.206 52.037 -0.169 0.000 0.790 102 A CB 1.060 20.004 19.000 -0.093 0.000 1.273 102 A HN 0.636 nan 8.150 nan 0.000 0.452 103 D N 0.261 120.809 120.400 0.247 0.000 2.341 103 D HA 0.454 5.095 4.640 0.001 0.000 0.245 103 D C 1.156 177.597 176.300 0.234 0.000 1.106 103 D CA 1.617 55.808 54.000 0.319 0.000 0.905 103 D CB 0.979 41.974 40.800 0.325 0.000 1.202 103 D HN 1.242 nan 8.370 nan 0.000 0.426 104 G N 1.092 110.033 108.800 0.235 0.000 2.137 104 G HA2 -0.185 3.776 3.960 0.001 0.000 0.237 104 G HA3 -0.185 3.776 3.960 0.001 0.000 0.237 104 G C 0.906 175.911 174.900 0.175 0.000 1.002 104 G CA 0.241 45.449 45.100 0.180 0.000 0.702 104 G HN 0.711 nan 8.290 nan 0.000 0.515 105 G N -0.842 108.113 108.800 0.259 0.000 3.159 105 G HA2 0.481 4.441 3.960 0.001 0.000 0.232 105 G HA3 0.481 4.441 3.960 0.001 0.000 0.232 105 G C 1.443 176.442 174.900 0.164 0.000 1.116 105 G CA 0.691 45.944 45.100 0.256 0.000 0.767 105 G HN 0.481 nan 8.290 nan 0.000 0.547 106 L N 0.102 121.348 121.223 0.039 0.000 2.269 106 L HA 0.346 4.686 4.340 0.001 0.000 0.200 106 L C 1.763 178.607 176.870 -0.043 0.000 1.069 106 L CA 0.174 55.013 54.840 -0.002 0.000 0.804 106 L CB -0.613 41.367 42.059 -0.132 0.000 0.987 106 L HN 0.204 nan 8.230 nan 0.000 0.468 107 L N 0.066 121.283 121.223 -0.011 0.000 2.418 107 L HA 0.670 5.011 4.340 0.001 0.000 0.265 107 L C 0.575 177.434 176.870 -0.019 0.000 1.143 107 L CA -0.188 54.634 54.840 -0.029 0.000 0.809 107 L CB -0.328 41.745 42.059 0.022 0.000 1.124 107 L HN 0.103 nan 8.230 nan 0.000 0.456 108 L N 1.754 122.952 121.223 -0.041 0.000 2.480 108 L HA 0.663 5.003 4.340 0.001 0.000 0.243 108 L C 0.648 177.532 176.870 0.023 0.000 1.315 108 L CA -0.048 54.784 54.840 -0.013 0.000 1.231 108 L CB -1.547 40.488 42.059 -0.040 0.000 1.444 108 L HN 0.829 nan 8.230 nan 0.000 0.409 109 S N 0.444 116.174 115.700 0.051 0.000 2.561 109 S HA 0.504 4.974 4.470 0.001 0.000 0.303 109 S C -0.254 174.397 174.600 0.086 0.000 1.110 109 S CA -0.478 57.762 58.200 0.066 0.000 1.034 109 S CB 1.605 64.851 63.200 0.077 0.000 1.010 109 S HN 0.826 nan 8.310 nan 0.000 0.482 110 Q N 2.372 122.222 119.800 0.083 0.000 2.289 110 Q HA 0.341 4.682 4.340 0.001 0.000 0.273 110 Q C -1.252 174.815 176.000 0.112 0.000 1.029 110 Q CA 0.103 55.963 55.803 0.096 0.000 0.896 110 Q CB 0.425 29.217 28.738 0.091 0.000 1.182 110 Q HN 0.500 nan 8.270 nan 0.000 0.385 111 V N 5.266 125.254 119.914 0.123 0.000 2.443 111 V HA 0.133 4.253 4.120 0.001 0.000 0.293 111 V C -0.475 175.702 176.094 0.139 0.000 1.021 111 V CA -0.588 61.793 62.300 0.135 0.000 0.848 111 V CB 1.626 33.537 31.823 0.146 0.000 0.998 111 V HN 0.879 nan 8.190 nan 0.000 0.424 112 D N 2.363 122.852 120.400 0.147 0.000 2.369 112 D HA 0.119 4.760 4.640 0.001 0.000 0.231 112 D C 0.424 176.802 176.300 0.130 0.000 0.967 112 D CA 0.880 54.977 54.000 0.161 0.000 0.905 112 D CB 0.461 41.368 40.800 0.179 0.000 1.044 112 D HN 0.549 nan 8.370 nan 0.000 0.487 113 Q N -0.044 119.825 119.800 0.114 0.000 2.356 113 Q HA 0.592 4.932 4.340 0.001 0.000 0.270 113 Q C -1.101 174.888 176.000 -0.018 0.000 1.058 113 Q CA -0.567 55.230 55.803 -0.011 0.000 0.802 113 Q CB 3.452 32.154 28.738 -0.059 0.000 1.303 113 Q HN -0.201 nan 8.270 nan 0.000 0.444 114 V N 2.514 122.320 119.914 -0.180 0.000 2.555 114 V HA 0.612 4.733 4.120 0.001 0.000 0.302 114 V C -1.058 174.887 176.094 -0.250 0.000 1.038 114 V CA -0.699 61.547 62.300 -0.091 0.000 0.887 114 V CB 0.958 32.718 31.823 -0.105 0.000 0.991 114 V HN 0.608 nan 8.190 nan 0.000 0.434 115 F N 4.369 124.284 119.950 -0.057 0.000 2.507 115 F HA 0.725 5.252 4.527 0.000 0.000 0.325 115 F C -0.256 175.683 175.800 0.232 0.000 1.116 115 F CA -0.661 57.380 58.000 0.068 0.000 0.930 115 F CB 1.792 40.796 39.000 0.007 0.000 1.146 115 F HN 0.170 nan 8.300 nan 0.000 0.447 116 L N 4.094 125.544 121.223 0.378 0.000 2.376 116 L HA 0.442 4.782 4.340 0.001 0.000 0.275 116 L C -1.557 175.440 176.870 0.212 0.000 0.987 116 L CA -0.958 54.025 54.840 0.238 0.000 0.828 116 L CB 2.090 44.265 42.059 0.194 0.000 1.249 116 L HN 0.545 nan 8.230 nan 0.000 0.409 117 Y N 2.666 122.803 120.300 -0.270 0.000 2.376 117 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 117 Y C -0.178 175.403 175.900 -0.531 0.000 0.965 117 Y CA -1.011 56.880 58.100 -0.347 0.000 1.078 117 Y CB 1.964 40.024 38.460 -0.667 0.000 1.193 117 Y HN 0.577 nan 8.280 nan 0.000 0.452 118 A N 4.683 126.855 122.820 -1.081 0.000 2.343 118 A HA 0.578 4.898 4.320 0.001 0.000 0.305 118 A C 0.636 177.564 177.584 -1.094 0.000 1.308 118 A CA 0.276 51.735 52.037 -0.964 0.000 0.949 118 A CB -0.319 18.410 19.000 -0.452 0.000 1.148 118 A HN 1.111 nan 8.150 nan 0.000 0.545 119 A N 2.328 124.622 122.820 -0.878 0.000 1.943 119 A HA 0.280 4.601 4.320 0.001 0.000 0.213 119 A C 0.820 178.192 177.584 -0.352 0.000 1.181 119 A CA 1.141 52.817 52.037 -0.601 0.000 0.653 119 A CB 0.103 18.589 19.000 -0.856 0.000 0.833 119 A HN 0.763 nan 8.150 nan 0.000 0.451 120 E N -0.852 119.139 120.200 -0.348 0.000 2.307 120 E HA 0.527 4.878 4.350 0.001 0.000 0.280 120 E C -2.240 174.237 176.600 -0.205 0.000 0.900 120 E CA -0.454 55.818 56.400 -0.212 0.000 0.790 120 E CB 1.224 30.839 29.700 -0.141 0.000 1.261 120 E HN 0.154 nan 8.360 nan 0.000 0.405 121 I N 4.060 124.544 120.570 -0.144 0.000 2.447 121 I HA 0.384 4.554 4.170 0.001 0.000 0.287 121 I C -0.775 175.308 176.117 -0.057 0.000 1.023 121 I CA -0.191 61.045 61.300 -0.107 0.000 1.083 121 I CB 1.647 39.606 38.000 -0.069 0.000 1.245 121 I HN 0.322 nan 8.210 nan 0.000 0.434 122 K N 4.952 125.326 120.400 -0.044 0.000 2.469 122 K HA 0.491 4.812 4.320 0.001 0.000 0.254 122 K C -0.362 176.237 176.600 -0.001 0.000 0.939 122 K CA -0.873 55.403 56.287 -0.019 0.000 0.812 122 K CB 1.751 34.241 32.500 -0.017 0.000 1.301 122 K HN 0.513 nan 8.250 nan 0.000 0.433 123 N N -0.100 118.604 118.700 0.007 0.000 2.725 123 N HA -0.170 4.570 4.740 0.001 0.000 0.249 123 N C -1.077 174.453 175.510 0.034 0.000 1.103 123 N CA 0.859 53.920 53.050 0.018 0.000 0.707 123 N CB -0.967 37.533 38.487 0.021 0.000 1.043 123 N HN 0.313 nan 8.380 nan 0.000 0.553 124 V N -0.473 119.462 119.914 0.036 0.000 2.567 124 V HA 0.414 4.534 4.120 0.001 0.000 0.298 124 V C 0.061 176.193 176.094 0.063 0.000 1.047 124 V CA -0.493 61.844 62.300 0.061 0.000 0.880 124 V CB 1.912 33.777 31.823 0.069 0.000 1.009 124 V HN 0.032 nan 8.190 nan 0.000 0.429 125 K N 4.817 125.253 120.400 0.060 0.000 2.474 125 K HA 0.333 4.653 4.320 0.001 0.000 0.204 125 K C -0.163 176.416 176.600 -0.035 0.000 1.220 125 K CA 0.533 56.830 56.287 0.017 0.000 0.966 125 K CB 1.214 33.709 32.500 -0.008 0.000 1.049 125 K HN 0.608 nan 8.250 nan 0.000 0.554 126 F N 1.245 121.078 119.950 -0.195 0.000 2.538 126 F HA 0.344 4.872 4.527 0.000 0.000 0.390 126 F C -0.500 175.342 175.800 0.070 0.000 1.448 126 F CA -0.373 57.432 58.000 -0.324 0.000 1.115 126 F CB 0.553 39.367 39.000 -0.309 0.000 1.268 126 F HN -0.262 nan 8.300 nan 0.000 0.515 127 R N -1.521 119.119 120.500 0.232 0.000 2.747 127 R HA 0.541 4.881 4.340 0.001 0.000 0.272 127 R C 0.498 176.935 176.300 0.229 0.000 1.032 127 R CA -0.459 55.776 56.100 0.225 0.000 0.896 127 R CB 1.688 32.106 30.300 0.197 0.000 1.253 127 R HN 0.142 nan 8.270 nan 0.000 0.461 128 G N 0.240 109.154 108.800 0.189 0.000 2.233 128 G HA2 -0.292 3.668 3.960 0.001 0.000 0.270 128 G HA3 -0.292 3.668 3.960 0.001 0.000 0.270 128 G C 0.084 175.000 174.900 0.026 0.000 1.011 128 G CA 0.580 45.747 45.100 0.111 0.000 0.762 128 G HN 0.751 nan 8.290 nan 0.000 0.511 129 A N -0.389 122.342 122.820 -0.149 0.000 2.445 129 A HA 0.628 4.948 4.320 0.001 0.000 0.242 129 A C 0.805 178.251 177.584 -0.230 0.000 1.075 129 A CA 1.066 52.813 52.037 -0.484 0.000 0.777 129 A CB 0.435 18.749 19.000 -1.143 0.000 1.013 129 A HN 0.748 nan 8.150 nan 0.000 0.493 130 T N 2.167 116.604 114.554 -0.195 0.000 2.744 130 T HA 0.530 4.880 4.350 0.001 0.000 0.291 130 T C 0.464 174.951 174.700 -0.354 0.000 0.957 130 T CA 0.172 62.222 62.100 -0.084 0.000 1.002 130 T CB 0.680 69.640 68.868 0.154 0.000 0.919 130 T HN 0.921 nan 8.240 nan 0.000 0.468 131 T N 0.112 114.484 114.554 -0.303 0.000 2.918 131 T HA 0.779 5.129 4.350 0.001 0.000 0.286 131 T C -0.520 174.044 174.700 -0.227 0.000 1.026 131 T CA -0.748 61.080 62.100 -0.453 0.000 1.031 131 T CB 1.292 69.843 68.868 -0.527 0.000 1.046 131 T HN 0.274 nan 8.240 nan 0.000 0.479 132 V N 1.222 120.963 119.914 -0.289 0.000 2.588 132 V HA 0.568 4.688 4.120 0.001 0.000 0.304 132 V C -0.280 175.856 176.094 0.070 0.000 1.042 132 V CA -1.031 61.186 62.300 -0.140 0.000 0.877 132 V CB 1.558 33.057 31.823 -0.539 0.000 0.996 132 V HN 1.284 nan 8.190 nan 0.000 0.425 133 C N 3.800 123.217 119.300 0.195 0.000 2.345 133 C HA 0.515 4.975 4.460 0.001 0.000 0.323 133 C C 0.063 175.117 174.990 0.106 0.000 1.276 133 C CA -0.609 58.525 59.018 0.194 0.000 1.543 133 C CB 0.570 28.308 27.740 -0.004 0.000 2.211 133 C HN 0.957 nan 8.230 nan 0.000 0.493 134 D N 3.441 123.900 120.400 0.098 0.000 2.455 134 D HA 0.078 4.718 4.640 0.001 0.000 0.234 134 D C 1.294 177.482 176.300 -0.187 0.000 1.224 134 D CA 0.240 54.109 54.000 -0.219 0.000 0.999 134 D CB 0.209 40.734 40.800 -0.457 0.000 1.072 134 D HN 0.877 nan 8.370 nan 0.000 0.514 135 H N 2.235 121.237 119.070 -0.115 0.000 2.502 135 H HA 0.159 4.716 4.556 0.001 0.000 0.283 135 H C 1.526 176.786 175.328 -0.114 0.000 1.015 135 H CA 1.082 57.050 56.048 -0.133 0.000 1.298 135 H CB -0.045 29.648 29.762 -0.115 0.000 1.411 135 H HN 0.236 nan 8.280 nan 0.000 0.556 136 A N 1.106 123.886 122.820 -0.067 0.000 1.898 136 A HA 0.030 4.350 4.320 0.001 0.000 0.214 136 A C 2.258 179.804 177.584 -0.064 0.000 1.183 136 A CA 1.142 53.176 52.037 -0.006 0.000 0.622 136 A CB -0.696 18.264 19.000 -0.066 0.000 0.824 136 A HN 0.380 nan 8.150 nan 0.000 0.444 137 L N -0.120 121.034 121.223 -0.114 0.000 2.056 137 L HA -0.004 4.336 4.340 0.001 0.000 0.207 137 L C 2.682 179.528 176.870 -0.041 0.000 1.078 137 L CA 2.047 56.874 54.840 -0.021 0.000 0.749 137 L CB -0.820 41.262 42.059 0.039 0.000 0.901 137 L HN 0.338 nan 8.230 nan 0.000 0.433 138 A N -1.494 121.161 122.820 -0.275 0.000 1.902 138 A HA -0.249 4.072 4.320 0.001 0.000 0.217 138 A C 2.375 179.838 177.584 -0.202 0.000 1.181 138 A CA 1.913 53.594 52.037 -0.594 0.000 0.623 138 A CB -1.447 17.129 19.000 -0.706 0.000 0.818 138 A HN 0.611 nan 8.150 nan 0.000 0.443 139 C N -0.997 118.238 119.300 -0.110 0.000 2.450 139 C HA -0.047 4.413 4.460 0.001 0.000 0.279 139 C C 2.815 177.746 174.990 -0.099 0.000 1.335 139 C CA 1.140 60.108 59.018 -0.083 0.000 1.749 139 C CB -1.165 26.564 27.740 -0.020 0.000 1.963 139 C HN 0.815 nan 8.230 nan 0.000 0.501 140 Q N 0.849 120.608 119.800 -0.069 0.000 2.230 140 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 140 Q C 1.512 177.506 176.000 -0.011 0.000 0.963 140 Q CA 1.538 57.315 55.803 -0.043 0.000 0.866 140 Q CB -0.001 28.726 28.738 -0.019 0.000 0.931 140 Q HN 0.694 nan 8.270 nan 0.000 0.452 141 E N 0.330 120.545 120.200 0.024 0.000 2.489 141 E HA 0.116 4.466 4.350 0.001 0.000 0.204 141 E C 0.194 176.817 176.600 0.038 0.000 1.006 141 E CA -0.216 56.249 56.400 0.109 0.000 0.936 141 E CB 0.285 30.159 29.700 0.290 0.000 1.002 141 E HN 0.480 nan 8.360 nan 0.000 0.488 142 M N 1.036 120.497 119.600 -0.231 0.000 2.245 142 M HA 0.282 4.763 4.480 0.001 0.000 0.330 142 M C -2.386 173.647 176.300 -0.445 0.000 1.098 142 M CA -1.594 53.252 55.300 -0.758 0.000 1.172 142 M CB -0.341 31.725 32.600 -0.890 0.000 1.467 142 M HN -0.373 nan 8.290 nan 0.000 0.454 143 P HA 0.061 nan 4.420 nan 0.000 0.265 143 P C 0.143 177.294 177.300 -0.249 0.000 1.193 143 P CA 0.203 63.163 63.100 -0.234 0.000 0.765 143 P CB 0.651 32.236 31.700 -0.191 0.000 0.823 144 A N 3.602 126.375 122.820 -0.078 0.000 2.032 144 A HA -0.240 4.081 4.320 0.001 0.000 0.221 144 A C 1.791 179.372 177.584 -0.004 0.000 1.165 144 A CA 1.705 53.720 52.037 -0.036 0.000 0.645 144 A CB -1.313 17.697 19.000 0.017 0.000 0.807 144 A HN 0.796 nan 8.150 nan 0.000 0.453 145 H N -1.434 117.635 119.070 -0.002 0.000 2.535 145 H HA 0.171 4.728 4.556 0.001 0.000 0.273 145 H C 1.684 177.067 175.328 0.092 0.000 0.983 145 H CA 1.020 57.088 56.048 0.034 0.000 1.238 145 H CB -0.437 29.346 29.762 0.034 0.000 1.412 145 H HN 0.463 nan 8.280 nan 0.000 0.562 146 L N 0.004 120.977 121.223 -0.416 0.000 2.127 146 L HA -0.061 4.280 4.340 0.001 0.000 0.203 146 L C 2.580 179.490 176.870 0.067 0.000 1.080 146 L CA 0.294 55.077 54.840 -0.094 0.000 0.768 146 L CB -0.208 41.649 42.059 -0.336 0.000 0.924 146 L HN 0.161 nan 8.230 nan 0.000 0.444 147 L N 0.249 121.435 121.223 -0.060 0.000 2.083 147 L HA -0.188 4.152 4.340 0.001 0.000 0.209 147 L C 2.691 179.589 176.870 0.047 0.000 1.083 147 L CA 1.658 56.498 54.840 0.000 0.000 0.752 147 L CB -0.719 41.303 42.059 -0.062 0.000 0.899 147 L HN 0.130 nan 8.230 nan 0.000 0.433 148 R N -0.907 119.610 120.500 0.028 0.000 2.091 148 R HA -0.146 4.194 4.340 0.001 0.000 0.238 148 R C 2.045 178.365 176.300 0.032 0.000 1.136 148 R CA 1.986 58.106 56.100 0.034 0.000 0.959 148 R CB -0.306 30.018 30.300 0.040 0.000 0.856 148 R HN 0.374 nan 8.270 nan 0.000 0.437 149 V N 1.505 121.421 119.914 0.003 0.000 2.295 149 V HA -0.254 3.866 4.120 0.001 0.000 0.246 149 V C 2.469 178.556 176.094 -0.011 0.000 1.049 149 V CA 1.645 63.872 62.300 -0.122 0.000 1.024 149 V CB -0.458 31.035 31.823 -0.550 0.000 0.648 149 V HN 0.322 nan 8.190 nan 0.000 0.447 150 L N -0.340 120.909 121.223 0.043 0.000 2.079 150 L HA -0.206 4.134 4.340 0.001 0.000 0.210 150 L C 2.563 179.476 176.870 0.072 0.000 1.081 150 L CA 1.779 56.602 54.840 -0.029 0.000 0.752 150 L CB -0.563 41.531 42.059 0.059 0.000 0.896 150 L HN 0.411 nan 8.230 nan 0.000 0.433 151 E N -0.453 119.856 120.200 0.182 0.000 2.170 151 E HA -0.108 4.242 4.350 0.001 0.000 0.191 151 E C 1.397 178.054 176.600 0.096 0.000 0.981 151 E CA 0.716 57.228 56.400 0.186 0.000 0.830 151 E CB 0.275 30.026 29.700 0.086 0.000 0.775 151 E HN 0.554 nan 8.360 nan 0.000 0.470 152 E N -0.064 120.174 120.200 0.062 0.000 2.539 152 E HA 0.091 4.442 4.350 0.001 0.000 0.215 152 E C -0.050 176.571 176.600 0.034 0.000 0.965 152 E CA -0.065 56.360 56.400 0.041 0.000 1.019 152 E CB 0.853 30.570 29.700 0.027 0.000 1.059 152 E HN -0.072 nan 8.360 nan 0.000 0.496 153 E N 0.933 121.157 120.200 0.042 0.000 2.222 153 E HA 0.271 4.622 4.350 0.001 0.000 0.267 153 E C -0.943 175.688 176.600 0.051 0.000 0.963 153 E CA -0.375 56.022 56.400 -0.005 0.000 0.837 153 E CB 1.448 31.067 29.700 -0.137 0.000 1.183 153 E HN -0.214 nan 8.360 nan 0.000 0.403 154 T N 2.494 117.023 114.554 -0.041 0.000 2.744 154 T HA 0.400 4.750 4.350 0.001 0.000 0.291 154 T C -0.781 173.880 174.700 -0.065 0.000 0.957 154 T CA -0.231 61.875 62.100 0.009 0.000 1.002 154 T CB -0.105 68.750 68.868 -0.021 0.000 0.919 154 T HN 0.167 nan 8.240 nan 0.000 0.468 155 F N 2.499 122.360 119.950 -0.148 0.000 2.415 155 F HA 0.419 4.946 4.527 0.001 0.000 0.348 155 F C 0.921 176.682 175.800 -0.066 0.000 1.119 155 F CA -0.877 57.047 58.000 -0.127 0.000 1.069 155 F CB 1.210 40.150 39.000 -0.101 0.000 1.124 155 F HN 0.511 nan 8.300 nan 0.000 0.472 156 E N 1.801 122.032 120.200 0.053 0.000 2.244 156 E HA 0.740 5.090 4.350 0.001 0.000 0.266 156 E C -1.408 175.293 176.600 0.168 0.000 0.914 156 E CA -0.987 55.451 56.400 0.063 0.000 0.794 156 E CB 2.894 32.608 29.700 0.024 0.000 1.210 156 E HN 0.255 nan 8.360 nan 0.000 0.414 157 V N 1.894 121.767 119.914 -0.068 0.000 2.709 157 V HA 0.434 4.554 4.120 0.001 0.000 0.308 157 V C -0.595 175.191 176.094 -0.513 0.000 1.062 157 V CA -0.834 61.338 62.300 -0.214 0.000 0.901 157 V CB 1.896 33.426 31.823 -0.487 0.000 1.003 157 V HN 0.555 nan 8.190 nan 0.000 0.425 158 R N 2.985 123.135 120.500 -0.583 0.000 2.338 158 R HA 0.687 5.027 4.340 0.001 0.000 0.317 158 R C -1.292 174.825 176.300 -0.306 0.000 0.968 158 R CA -0.403 55.231 56.100 -0.777 0.000 0.849 158 R CB 1.712 31.054 30.300 -1.598 0.000 1.128 158 R HN 0.550 nan 8.270 nan 0.000 0.448 159 V N 7.011 126.858 119.914 -0.111 0.000 2.432 159 V HA 0.197 4.317 4.120 0.001 0.000 0.271 159 V C 0.468 176.528 176.094 -0.057 0.000 1.046 159 V CA -0.195 62.108 62.300 0.004 0.000 0.945 159 V CB 0.889 32.764 31.823 0.088 0.000 0.992 159 V HN 0.697 nan 8.190 nan 0.000 0.471 174 F N 0.999 121.105 119.950 0.260 0.000 2.576 174 F HA 0.692 5.220 4.527 0.000 0.000 0.313 174 F C -0.442 175.448 175.800 0.149 0.000 1.078 174 F CA -1.886 56.206 58.000 0.153 0.000 0.921 174 F CB 1.451 40.496 39.000 0.075 0.000 1.232 174 F HN 0.082 nan 8.300 nan 0.000 0.459 175 K N 2.500 123.057 120.400 0.261 0.000 2.379 175 K HA 0.511 4.831 4.320 0.001 0.000 0.284 175 K C -1.501 175.227 176.600 0.213 0.000 1.044 175 K CA -0.340 56.047 56.287 0.167 0.000 0.974 175 K CB 0.892 33.472 32.500 0.132 0.000 0.962 175 K HN 0.713 nan 8.250 nan 0.000 0.474 176 V N 7.422 127.421 119.914 0.141 0.000 2.378 176 V HA 0.303 4.423 4.120 0.001 0.000 0.288 176 V C -2.250 173.883 176.094 0.064 0.000 1.016 176 V CA -2.037 60.351 62.300 0.146 0.000 0.840 176 V CB 1.267 33.187 31.823 0.163 0.000 0.994 176 V HN 0.848 nan 8.190 nan 0.000 0.431 177 P HA 0.236 nan 4.420 nan 0.000 0.276 177 P C 0.869 178.072 177.300 -0.161 0.000 1.235 177 P CA -0.044 63.036 63.100 -0.034 0.000 0.772 177 P CB 1.485 33.187 31.700 0.004 0.000 0.871 178 V N 2.710 122.433 119.914 -0.319 0.000 2.307 178 V HA -0.101 4.019 4.120 0.001 0.000 0.245 178 V C 0.806 176.475 176.094 -0.708 0.000 1.045 178 V CA 1.575 63.470 62.300 -0.676 0.000 1.024 178 V CB -0.785 30.441 31.823 -0.995 0.000 0.651 178 V HN 0.423 nan 8.190 nan 0.000 0.449 179 F N -0.793 119.050 119.950 -0.178 0.000 2.495 179 F HA 0.549 5.076 4.527 0.000 0.000 0.327 179 F C 0.091 175.825 175.800 -0.110 0.000 1.103 179 F CA -0.562 57.342 58.000 -0.161 0.000 0.949 179 F CB 2.027 40.936 39.000 -0.152 0.000 1.142 179 F HN -0.289 nan 8.300 nan 0.000 0.457 180 T N 1.721 116.331 114.554 0.095 0.000 2.930 180 T HA 0.088 4.438 4.350 0.001 0.000 0.313 180 T C -1.034 173.664 174.700 -0.003 0.000 1.019 180 T CA -0.672 61.448 62.100 0.033 0.000 1.004 180 T CB 0.662 69.536 68.868 0.011 0.000 0.987 180 T HN 0.381 nan 8.240 nan 0.000 0.456 181 D N 3.295 123.688 120.400 -0.011 0.000 2.349 181 D HA 0.088 4.729 4.640 0.001 0.000 0.266 181 D C 0.759 177.026 176.300 -0.054 0.000 1.293 181 D CA -0.004 53.965 54.000 -0.052 0.000 0.926 181 D CB 0.610 41.385 40.800 -0.041 0.000 1.090 181 D HN 0.506 nan 8.370 nan 0.000 0.502 182 L N 2.551 123.697 121.223 -0.128 0.000 2.640 182 L HA 0.224 4.564 4.340 0.001 0.000 0.230 182 L C 1.863 178.716 176.870 -0.029 0.000 1.123 182 L CA 0.262 55.041 54.840 -0.102 0.000 0.900 182 L CB 0.090 41.992 42.059 -0.263 0.000 1.146 182 L HN 0.686 nan 8.230 nan 0.000 0.484 183 G N 0.775 109.541 108.800 -0.057 0.000 4.165 183 G HA2 -0.312 3.649 3.960 0.001 0.000 0.211 183 G HA3 -0.312 3.649 3.960 0.001 0.000 0.211 183 G C 0.771 175.714 174.900 0.072 0.000 1.469 183 G CA 0.226 45.352 45.100 0.044 0.000 0.964 183 G HN 0.350 nan 8.290 nan 0.000 0.613 184 W N 1.114 122.429 121.300 0.025 0.000 2.467 184 W HA 0.579 5.239 4.660 0.001 0.000 0.275 184 W C 0.574 177.114 176.519 0.035 0.000 1.239 184 W CA 1.281 58.642 57.345 0.027 0.000 1.266 184 W CB -0.650 28.828 29.460 0.030 0.000 1.112 184 W HN 0.794 nan 8.180 nan 0.000 0.576 185 V N 1.610 121.185 119.914 -0.565 0.000 3.087 185 V HA 0.458 4.578 4.120 0.001 0.000 0.306 185 V C -0.750 175.111 176.094 -0.387 0.000 1.187 185 V CA -1.361 60.638 62.300 -0.501 0.000 0.999 185 V CB 2.476 33.824 31.823 -0.792 0.000 1.049 185 V HN -0.092 nan 8.190 nan 0.000 0.431 186 R N 3.551 123.936 120.500 -0.191 0.000 2.230 186 R HA 0.314 4.655 4.340 0.001 0.000 0.337 186 R C -0.170 176.139 176.300 0.016 0.000 1.063 186 R CA -0.535 55.504 56.100 -0.102 0.000 0.935 186 R CB 0.928 31.117 30.300 -0.185 0.000 1.121 186 R HN 0.621 nan 8.270 nan 0.000 0.486 187 K N 3.853 124.214 120.400 -0.065 0.000 2.484 187 K HA -0.010 4.311 4.320 0.001 0.000 0.280 187 K C -0.305 176.244 176.600 -0.086 0.000 1.013 187 K CA 0.280 56.540 56.287 -0.045 0.000 1.029 187 K CB 0.625 33.087 32.500 -0.063 0.000 0.902 187 K HN 0.430 nan 8.250 nan 0.000 0.481 188 M N 6.358 125.803 119.600 -0.259 0.000 2.129 188 M HA 0.288 4.768 4.480 0.001 0.000 0.348 188 M C -1.526 174.571 176.300 -0.340 0.000 1.116 188 M CA -0.518 54.492 55.300 -0.485 0.000 1.022 188 M CB 0.665 32.695 32.600 -0.949 0.000 1.599 188 M HN 0.569 nan 8.290 nan 0.000 0.449 189 L N 7.160 128.176 121.223 -0.344 0.000 2.342 189 L HA 0.659 4.999 4.340 0.001 0.000 0.276 189 L C -1.039 175.616 176.870 -0.359 0.000 0.997 189 L CA -0.377 54.294 54.840 -0.281 0.000 0.838 189 L CB 1.646 43.639 42.059 -0.110 0.000 1.224 189 L HN 0.743 nan 8.230 nan 0.000 0.416 190 I N 1.819 122.109 120.570 -0.467 0.000 2.827 190 I HA 0.404 4.574 4.170 0.001 0.000 0.298 190 I C -1.693 174.107 176.117 -0.529 0.000 1.235 190 I CA -0.415 60.695 61.300 -0.317 0.000 1.021 190 I CB 2.826 40.731 38.000 -0.159 0.000 1.259 190 I HN 0.386 nan 8.210 nan 0.000 0.427 191 Y N 6.307 126.649 120.300 0.070 0.000 2.526 191 Y HA 0.412 4.963 4.550 0.001 0.000 0.328 191 Y C -0.392 175.654 175.900 0.243 0.000 0.995 191 Y CA -0.474 57.604 58.100 -0.036 0.000 1.304 191 Y CB 0.982 39.085 38.460 -0.595 0.000 1.096 191 Y HN 0.304 nan 8.280 nan 0.000 0.499 192 F N 5.021 125.074 119.950 0.173 0.000 2.496 192 F HA 0.234 4.761 4.527 0.001 0.000 0.344 192 F C -1.800 173.958 175.800 -0.071 0.000 1.155 192 F CA -2.113 55.788 58.000 -0.166 0.000 1.302 192 F CB 0.327 39.336 39.000 0.015 0.000 1.159 192 F HN 0.280 nan 8.300 nan 0.000 0.595 193 P HA 0.088 nan 4.420 nan 0.000 0.275 193 P C -0.768 176.551 177.300 0.031 0.000 1.228 193 P CA -0.162 62.942 63.100 0.006 0.000 0.786 193 P CB 0.300 31.963 31.700 -0.061 0.000 0.927 194 F N 0.858 120.744 119.950 -0.106 0.000 2.471 194 F HA 0.100 4.627 4.527 0.001 0.000 0.353 194 F C 1.382 177.139 175.800 -0.071 0.000 1.113 194 F CA 0.527 58.444 58.000 -0.139 0.000 1.262 194 F CB -0.091 38.767 39.000 -0.237 0.000 1.146 194 F HN 0.207 nan 8.300 nan 0.000 0.578 195 D N 1.316 121.769 120.400 0.089 0.000 2.400 195 D HA 0.195 4.835 4.640 0.001 0.000 0.238 195 D C 0.389 176.724 176.300 0.059 0.000 1.157 195 D CA 0.099 54.134 54.000 0.059 0.000 0.889 195 D CB 0.352 41.169 40.800 0.028 0.000 1.199 195 D HN 0.657 nan 8.370 nan 0.000 0.436 196 E N -0.103 120.120 120.200 0.038 0.000 2.417 196 E HA 0.411 4.761 4.350 0.001 0.000 0.261 196 E C 1.277 177.883 176.600 0.009 0.000 1.000 196 E CA 0.033 56.446 56.400 0.021 0.000 0.919 196 E CB -0.053 29.658 29.700 0.018 0.000 0.955 196 E HN 0.700 nan 8.360 nan 0.000 0.455 197 G N 1.670 110.466 108.800 -0.007 0.000 2.232 197 G HA2 -0.201 3.759 3.960 0.001 0.000 0.226 197 G HA3 -0.201 3.759 3.960 0.001 0.000 0.226 197 G C 0.393 175.276 174.900 -0.029 0.000 0.996 197 G CA 0.190 45.278 45.100 -0.019 0.000 0.626 197 G HN 0.704 nan 8.290 nan 0.000 0.509 198 Q N 1.253 121.048 119.800 -0.008 0.000 2.274 198 Q HA 0.454 4.794 4.340 0.001 0.000 0.256 198 Q C -2.573 173.380 176.000 -0.078 0.000 0.927 198 Q CA -1.773 54.031 55.803 0.000 0.000 0.939 198 Q CB 1.370 30.162 28.738 0.090 0.000 1.201 198 Q HN 0.236 nan 8.270 nan 0.000 0.426 199 P HA 0.066 nan 4.420 nan 0.000 0.265 199 P C -0.985 175.925 177.300 -0.651 0.000 1.222 199 P CA 0.110 63.036 63.100 -0.290 0.000 0.767 199 P CB 0.433 32.005 31.700 -0.212 0.000 0.801 200 A N 3.013 125.311 122.820 -0.871 0.000 2.366 200 A HA 0.311 4.631 4.320 0.001 0.000 0.272 200 A C 1.387 178.307 177.584 -1.107 0.000 1.135 200 A CA 0.054 51.087 52.037 -1.674 0.000 0.804 200 A CB 0.295 18.689 19.000 -1.010 0.000 1.064 200 A HN 0.465 nan 8.150 nan 0.000 0.499 201 S N 1.901 116.853 115.700 -1.247 0.000 2.503 201 S HA 0.266 4.736 4.470 0.001 0.000 0.215 201 S C 0.166 174.718 174.600 -0.080 0.000 1.003 201 S CA 0.825 58.784 58.200 -0.401 0.000 0.910 201 S CB -0.114 63.007 63.200 -0.131 0.000 0.790 201 S HN 1.007 nan 8.310 nan 0.000 0.514 202 W N 0.193 121.432 121.300 -0.103 0.000 3.003 202 W HA 0.815 5.475 4.660 0.000 0.000 0.362 202 W C -1.182 175.353 176.519 0.027 0.000 1.213 202 W CA -0.895 56.443 57.345 -0.013 0.000 1.157 202 W CB 0.414 29.894 29.460 0.034 0.000 1.493 202 W HN -0.030 nan 8.180 nan 0.000 0.589 203 E N 2.059 122.480 120.200 0.367 0.000 2.307 203 E HA 0.379 4.729 4.350 0.001 0.000 0.280 203 E C -2.777 174.044 176.600 0.367 0.000 0.900 203 E CA -1.999 54.569 56.400 0.279 0.000 0.790 203 E CB 2.766 32.516 29.700 0.084 0.000 1.261 203 E HN 0.201 nan 8.360 nan 0.000 0.405 204 P HA 0.391 nan 4.420 nan 0.000 0.285 204 P C -1.305 176.194 177.300 0.333 0.000 1.269 204 P CA -0.690 62.636 63.100 0.376 0.000 0.844 204 P CB 1.386 33.233 31.700 0.244 0.000 1.094 205 R N 1.326 121.926 120.500 0.166 0.000 2.707 205 R HA 0.599 4.939 4.340 0.001 0.000 0.272 205 R C -1.726 174.383 176.300 -0.318 0.000 1.011 205 R CA -0.850 55.164 56.100 -0.144 0.000 0.893 205 R CB 1.125 31.090 30.300 -0.559 0.000 1.233 205 R HN 0.344 nan 8.270 nan 0.000 0.464 206 I N 2.875 123.157 120.570 -0.480 0.000 2.378 206 I HA 0.258 4.428 4.170 0.001 0.000 0.291 206 I C 0.123 175.958 176.117 -0.471 0.000 0.992 206 I CA -1.358 59.470 61.300 -0.786 0.000 1.154 206 I CB 2.174 39.268 38.000 -1.510 0.000 1.315 206 I HN 0.305 nan 8.210 nan 0.000 0.448 207 V N 5.966 125.665 119.914 -0.359 0.000 2.529 207 V HA 0.262 4.383 4.120 0.001 0.000 0.292 207 V C 1.227 177.277 176.094 -0.073 0.000 1.028 207 V CA 1.123 63.305 62.300 -0.197 0.000 1.074 207 V CB 0.333 32.065 31.823 -0.151 0.000 0.958 207 V HN 1.180 nan 8.190 nan 0.000 0.481 208 G N 4.195 112.987 108.800 -0.013 0.000 2.176 208 G HA2 -0.228 3.732 3.960 0.001 0.000 0.232 208 G HA3 -0.228 3.732 3.960 0.001 0.000 0.232 208 G C -0.233 174.746 174.900 0.131 0.000 0.986 208 G CA -0.346 44.784 45.100 0.050 0.000 0.643 208 G HN 0.471 nan 8.290 nan 0.000 0.522 209 F N 2.151 121.999 119.950 -0.170 0.000 2.450 209 F HA 0.659 5.186 4.527 0.001 0.000 0.332 209 F C 1.219 176.954 175.800 -0.108 0.000 1.093 209 F CA -0.401 57.511 58.000 -0.147 0.000 1.003 209 F CB 1.668 40.550 39.000 -0.196 0.000 1.151 209 F HN 0.215 nan 8.300 nan 0.000 0.474 210 T N -1.635 112.959 114.554 0.068 0.000 2.788 210 T HA 0.129 4.479 4.350 0.001 0.000 0.287 210 T C 0.859 175.628 174.700 0.116 0.000 1.007 210 T CA -0.648 61.486 62.100 0.057 0.000 1.005 210 T CB 0.712 69.593 68.868 0.021 0.000 1.012 210 T HN 0.465 nan 8.240 nan 0.000 0.530 211 D N -0.640 119.818 120.400 0.097 0.000 2.182 211 D HA -0.153 4.487 4.640 0.001 0.000 0.201 211 D C 1.665 178.059 176.300 0.156 0.000 0.986 211 D CA 1.212 55.281 54.000 0.115 0.000 0.847 211 D CB -0.386 40.468 40.800 0.090 0.000 0.942 211 D HN 0.739 nan 8.370 nan 0.000 0.467 212 H N 1.218 120.326 119.070 0.063 0.000 2.333 212 H HA -0.013 4.543 4.556 0.001 0.000 0.302 212 H C 1.647 177.030 175.328 0.092 0.000 1.075 212 H CA 1.297 57.382 56.048 0.063 0.000 1.348 212 H CB 0.405 30.185 29.762 0.030 0.000 1.393 212 H HN 0.221 nan 8.280 nan 0.000 0.509 213 E N -0.518 119.864 120.200 0.303 0.000 2.072 213 E HA -0.095 4.255 4.350 0.001 0.000 0.191 213 E C 2.191 179.015 176.600 0.373 0.000 0.985 213 E CA 1.438 57.996 56.400 0.263 0.000 0.801 213 E CB 0.090 29.812 29.700 0.036 0.000 0.750 213 E HN 0.387 nan 8.360 nan 0.000 0.452 214 T N 0.897 115.665 114.554 0.358 0.000 2.777 214 T HA -0.206 4.144 4.350 0.001 0.000 0.266 214 T C 1.913 176.812 174.700 0.332 0.000 1.040 214 T CA 1.454 63.728 62.100 0.289 0.000 1.141 214 T CB -0.129 68.841 68.868 0.171 0.000 0.868 214 T HN 0.202 nan 8.240 nan 0.000 0.444 215 Q N 0.626 120.571 119.800 0.242 0.000 2.084 215 Q HA -0.052 4.288 4.340 0.001 0.000 0.202 215 Q C 2.389 178.489 176.000 0.167 0.000 0.978 215 Q CA 1.506 57.424 55.803 0.192 0.000 0.844 215 Q CB -0.288 28.503 28.738 0.089 0.000 0.898 215 Q HN 0.510 nan 8.270 nan 0.000 0.426 216 A N 0.108 123.006 122.820 0.130 0.000 1.930 216 A HA -0.138 4.182 4.320 0.001 0.000 0.217 216 A C 1.831 179.518 177.584 0.172 0.000 1.175 216 A CA 1.074 53.180 52.037 0.115 0.000 0.627 216 A CB -0.863 18.192 19.000 0.092 0.000 0.815 216 A HN 0.639 nan 8.150 nan 0.000 0.443 217 F N -0.412 119.591 119.950 0.088 0.000 2.102 217 F HA -0.114 4.413 4.527 0.001 0.000 0.298 217 F C 1.888 177.655 175.800 -0.054 0.000 1.105 217 F CA 1.595 59.598 58.000 0.004 0.000 1.239 217 F CB -0.471 38.478 39.000 -0.085 0.000 0.991 217 F HN 0.218 nan 8.300 nan 0.000 0.474 218 F N 0.469 120.338 119.950 -0.134 0.000 2.186 218 F HA -0.173 4.354 4.527 0.000 0.000 0.299 218 F C 2.756 178.494 175.800 -0.103 0.000 1.090 218 F CA 1.527 59.333 58.000 -0.324 0.000 1.307 218 F CB -0.644 38.200 39.000 -0.260 0.000 1.019 218 F HN 0.053 nan 8.300 nan 0.000 0.489 219 Q N 0.467 120.373 119.800 0.176 0.000 2.096 219 Q HA -0.277 4.063 4.340 0.001 0.000 0.204 219 Q C 2.180 178.247 176.000 0.111 0.000 0.982 219 Q CA 1.930 57.822 55.803 0.150 0.000 0.850 219 Q CB -0.171 28.631 28.738 0.107 0.000 0.901 219 Q HN 0.498 nan 8.270 nan 0.000 0.422 220 E N -0.295 119.933 120.200 0.047 0.000 2.072 220 E HA -0.179 4.171 4.350 0.001 0.000 0.190 220 E C 2.050 178.657 176.600 0.012 0.000 0.982 220 E CA 0.725 57.150 56.400 0.042 0.000 0.803 220 E CB -0.012 29.720 29.700 0.053 0.000 0.755 220 E HN 0.317 nan 8.360 nan 0.000 0.453 221 L N 0.466 121.592 121.223 -0.161 0.000 2.056 221 L HA 0.015 4.355 4.340 0.001 0.000 0.207 221 L C 2.169 179.158 176.870 0.198 0.000 1.078 221 L CA 2.287 57.047 54.840 -0.134 0.000 0.749 221 L CB -0.868 40.855 42.059 -0.560 0.000 0.901 221 L HN 0.175 nan 8.230 nan 0.000 0.433 222 G N -0.874 108.150 108.800 0.373 0.000 2.440 222 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 222 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 222 G C 1.597 176.607 174.900 0.183 0.000 1.154 222 G CA 0.860 46.212 45.100 0.420 0.000 0.767 222 G HN 0.639 nan 8.290 nan 0.000 0.552 223 A N 0.082 122.985 122.820 0.138 0.000 1.930 223 A HA 0.106 4.427 4.320 0.001 0.000 0.217 223 A C 2.166 179.788 177.584 0.062 0.000 1.175 223 A CA 1.457 53.537 52.037 0.071 0.000 0.627 223 A CB -0.499 18.551 19.000 0.083 0.000 0.815 223 A HN 0.367 nan 8.150 nan 0.000 0.443 224 F N 0.628 120.588 119.950 0.016 0.000 2.102 224 F HA -0.108 4.419 4.527 0.001 0.000 0.298 224 F C 1.864 177.677 175.800 0.021 0.000 1.105 224 F CA 1.756 59.767 58.000 0.017 0.000 1.239 224 F CB -0.157 38.820 39.000 -0.039 0.000 0.991 224 F HN 0.126 nan 8.300 nan 0.000 0.474 225 L N -0.242 121.028 121.223 0.079 0.000 2.362 225 L HA -0.142 4.198 4.340 0.001 0.000 0.219 225 L C 1.782 178.594 176.870 -0.096 0.000 1.134 225 L CA 1.052 55.864 54.840 -0.047 0.000 0.807 225 L CB -0.591 41.331 42.059 -0.229 0.000 0.927 225 L HN 0.057 nan 8.230 nan 0.000 0.447 226 K N -0.178 120.079 120.400 -0.238 0.000 2.444 226 K HA 0.062 4.383 4.320 0.001 0.000 0.193 226 K C 0.301 176.728 176.600 -0.288 0.000 1.024 226 K CA -0.076 55.794 56.287 -0.695 0.000 1.077 226 K CB 0.201 32.307 32.500 -0.656 0.000 0.833 226 K HN 0.348 nan 8.250 nan 0.000 0.517 227 Q N 0.973 120.706 119.800 -0.112 0.000 2.337 227 Q HA 0.008 4.349 4.340 0.001 0.000 0.270 227 Q C -1.801 174.184 176.000 -0.025 0.000 1.002 227 Q CA -1.621 54.131 55.803 -0.086 0.000 0.888 227 Q CB 0.695 29.312 28.738 -0.202 0.000 1.222 227 Q HN -0.057 nan 8.270 nan 0.000 0.400 228 P HA -0.249 nan 4.420 nan 0.000 0.218 228 P C 0.869 178.137 177.300 -0.053 0.000 1.146 228 P CA 1.315 64.444 63.100 0.048 0.000 0.820 228 P CB 0.123 31.842 31.700 0.031 0.000 0.778 229 R N -0.681 119.641 120.500 -0.296 0.000 2.105 229 R HA -0.165 4.176 4.340 0.001 0.000 0.239 229 R C 1.454 177.477 176.300 -0.461 0.000 1.135 229 R CA 1.618 57.418 56.100 -0.501 0.000 0.967 229 R CB -0.511 29.270 30.300 -0.865 0.000 0.861 229 R HN 0.245 nan 8.270 nan 0.000 0.442 230 Y N -2.835 117.489 120.300 0.039 0.000 2.467 230 Y HA 0.211 4.761 4.550 0.001 0.000 0.250 230 Y C -0.490 175.530 175.900 0.200 0.000 1.155 230 Y CA -0.819 57.315 58.100 0.056 0.000 1.249 230 Y CB 0.495 38.946 38.460 -0.014 0.000 1.146 230 Y HN -0.025 nan 8.280 nan 0.000 0.524 231 Y N 0.618 121.007 120.300 0.149 0.000 2.373 231 Y HA 0.435 4.985 4.550 0.001 0.000 0.336 231 Y C -1.641 174.351 175.900 0.152 0.000 0.979 231 Y CA -2.471 55.717 58.100 0.146 0.000 1.080 231 Y CB 0.907 39.442 38.460 0.125 0.000 1.190 231 Y HN 0.043 nan 8.280 nan 0.000 0.446 232 Y N 5.931 126.034 120.300 -0.328 0.000 2.393 232 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 232 Y C -1.368 174.152 175.900 -0.634 0.000 0.988 232 Y CA -1.204 56.675 58.100 -0.369 0.000 1.078 232 Y CB 1.266 39.522 38.460 -0.340 0.000 1.203 232 Y HN 0.499 nan 8.280 nan 0.000 0.453 233 K N 5.286 125.057 120.400 -1.049 0.000 2.265 233 K HA 0.170 4.491 4.320 0.001 0.000 0.267 233 K C -1.595 174.145 176.600 -1.434 0.000 0.994 233 K CA -0.791 54.804 56.287 -1.153 0.000 0.860 233 K CB 1.341 33.364 32.500 -0.794 0.000 1.099 233 K HN 0.781 nan 8.250 nan 0.000 0.448 234 H N 2.653 120.854 119.070 -1.449 0.000 2.597 234 H HA 0.269 4.825 4.556 0.000 0.000 0.303 234 H C -1.218 173.412 175.328 -1.163 0.000 1.057 234 H CA -0.454 54.880 56.048 -1.191 0.000 1.261 234 H CB 0.133 29.269 29.762 -1.043 0.000 1.397 234 H HN 0.344 nan 8.280 nan 0.000 0.461 235 F N 4.575 123.990 119.950 -0.891 0.000 2.411 235 F HA 0.192 4.720 4.527 0.001 0.000 0.350 235 F C -0.256 175.190 175.800 -0.590 0.000 1.114 235 F CA -0.535 57.123 58.000 -0.569 0.000 1.135 235 F CB 0.646 39.432 39.000 -0.357 0.000 1.120 235 F HN 0.533 nan 8.300 nan 0.000 0.495 236 W N 3.010 124.266 121.300 -0.072 0.000 2.272 236 W HA 0.436 5.097 4.660 0.000 0.000 0.318 236 W C -0.194 176.287 176.519 -0.064 0.000 1.255 236 W CA -0.258 57.060 57.345 -0.045 0.000 1.200 236 W CB 0.589 30.002 29.460 -0.079 0.000 1.170 236 W HN 0.413 nan 8.180 nan 0.000 0.549 237 E N 1.303 121.641 120.200 0.230 0.000 2.343 237 E HA 0.116 4.466 4.350 0.001 0.000 0.270 237 E C -1.291 175.341 176.600 0.052 0.000 0.895 237 E CA -1.246 55.209 56.400 0.092 0.000 0.767 237 E CB 1.608 31.332 29.700 0.039 0.000 1.248 237 E HN 0.197 nan 8.360 nan 0.000 0.440 238 D N 0.678 121.061 120.400 -0.027 0.000 2.586 238 D HA 0.122 4.762 4.640 0.001 0.000 0.234 238 D C 1.094 177.339 176.300 -0.093 0.000 1.132 238 D CA 1.914 55.855 54.000 -0.100 0.000 0.860 238 D CB 0.507 41.266 40.800 -0.068 0.000 1.159 238 D HN 0.779 nan 8.370 nan 0.000 0.490 239 G N 2.364 111.024 108.800 -0.233 0.000 2.176 239 G HA2 -0.253 3.707 3.960 0.001 0.000 0.253 239 G HA3 -0.253 3.707 3.960 0.001 0.000 0.253 239 G C -0.052 174.847 174.900 -0.002 0.000 0.979 239 G CA -0.165 44.878 45.100 -0.096 0.000 0.641 239 G HN 0.527 nan 8.290 nan 0.000 0.530 240 D N 0.018 120.410 120.400 -0.013 0.000 2.389 240 D HA 0.501 5.142 4.640 0.001 0.000 0.247 240 D C 0.237 176.669 176.300 0.220 0.000 1.128 240 D CA 0.068 54.172 54.000 0.172 0.000 0.884 240 D CB 1.733 42.752 40.800 0.365 0.000 1.194 240 D HN 0.320 nan 8.370 nan 0.000 0.441 241 L N 3.139 124.494 121.223 0.220 0.000 2.349 241 L HA 0.435 4.775 4.340 0.001 0.000 0.278 241 L C -1.588 175.313 176.870 0.052 0.000 0.996 241 L CA -0.489 54.505 54.840 0.257 0.000 0.825 241 L CB 1.340 43.537 42.059 0.230 0.000 1.243 241 L HN 0.295 nan 8.230 nan 0.000 0.412 242 L N 6.571 127.841 121.223 0.079 0.000 2.305 242 L HA 0.591 4.932 4.340 0.001 0.000 0.284 242 L C -1.087 175.759 176.870 -0.040 0.000 1.013 242 L CA -0.493 54.295 54.840 -0.086 0.000 0.819 242 L CB 1.378 43.312 42.059 -0.208 0.000 1.227 242 L HN 0.671 nan 8.230 nan 0.000 0.417 243 I N 5.166 125.649 120.570 -0.144 0.000 2.404 243 I HA 0.415 4.586 4.170 0.001 0.000 0.293 243 I C -0.395 175.561 176.117 -0.269 0.000 0.992 243 I CA -0.379 60.719 61.300 -0.336 0.000 1.149 243 I CB 2.001 39.733 38.000 -0.446 0.000 1.315 243 I HN 0.555 nan 8.210 nan 0.000 0.446 244 M N 4.809 124.224 119.600 -0.309 0.000 2.393 244 M HA 0.296 4.776 4.480 0.001 0.000 0.316 244 M C -0.748 175.458 176.300 -0.156 0.000 1.087 244 M CA -0.657 54.536 55.300 -0.178 0.000 0.937 244 M CB 2.008 34.492 32.600 -0.193 0.000 1.668 244 M HN 0.430 nan 8.290 nan 0.000 0.438 245 D N 1.961 122.332 120.400 -0.048 0.000 2.336 245 D HA 0.050 4.690 4.640 0.001 0.000 0.249 245 D C 0.449 176.803 176.300 0.090 0.000 1.213 245 D CA 0.302 54.326 54.000 0.039 0.000 0.870 245 D CB 0.690 41.559 40.800 0.116 0.000 1.076 245 D HN 0.616 nan 8.370 nan 0.000 0.483 246 N N 3.149 121.903 118.700 0.089 0.000 2.443 246 N HA -0.126 4.615 4.740 0.001 0.000 0.184 246 N C 1.178 176.779 175.510 0.152 0.000 1.037 246 N CA 1.001 54.126 53.050 0.124 0.000 0.896 246 N CB 0.242 38.802 38.487 0.122 0.000 0.959 246 N HN 0.306 nan 8.380 nan 0.000 0.442 247 R N -1.183 119.418 120.500 0.169 0.000 2.210 247 R HA 0.198 4.538 4.340 0.001 0.000 0.203 247 R C 1.718 178.097 176.300 0.131 0.000 1.010 247 R CA 0.471 56.643 56.100 0.120 0.000 1.008 247 R CB 0.084 30.425 30.300 0.068 0.000 0.923 247 R HN 0.002 nan 8.270 nan 0.000 0.469 248 R N 0.333 120.915 120.500 0.138 0.000 2.206 248 R HA 0.135 4.476 4.340 0.001 0.000 0.198 248 R C 0.018 176.173 176.300 -0.241 0.000 0.986 248 R CA 0.548 56.657 56.100 0.016 0.000 1.029 248 R CB 0.549 30.982 30.300 0.222 0.000 0.966 248 R HN 0.105 nan 8.270 nan 0.000 0.487 249 V N -0.825 119.099 119.914 0.018 0.000 3.102 249 V HA 0.632 4.753 4.120 0.001 0.000 0.312 249 V C -0.055 176.178 176.094 0.232 0.000 1.135 249 V CA -1.357 60.973 62.300 0.049 0.000 1.022 249 V CB 2.151 34.070 31.823 0.161 0.000 1.056 249 V HN 0.107 nan 8.190 nan 0.000 0.436 250 I N 0.176 120.872 120.570 0.211 0.000 2.957 250 I HA 0.845 5.015 4.170 0.001 0.000 0.310 250 I C -0.553 175.659 176.117 0.159 0.000 1.063 250 I CA -0.552 60.803 61.300 0.092 0.000 1.033 250 I CB 2.387 40.323 38.000 -0.107 0.000 1.230 250 I HN 1.123 nan 8.210 nan 0.000 0.447 251 H N 1.051 120.098 119.070 -0.038 0.000 2.990 251 H HA 0.662 5.218 4.556 0.001 0.000 0.343 251 H C -1.917 173.398 175.328 -0.021 0.000 1.270 251 H CA -0.780 55.270 56.048 0.003 0.000 1.118 251 H CB 2.191 31.880 29.762 -0.121 0.000 1.861 251 H HN 0.885 nan 8.280 nan 0.000 0.544 252 E N 1.292 121.526 120.200 0.058 0.000 2.366 252 E HA 0.362 4.712 4.350 0.001 0.000 0.278 252 E C -1.392 175.216 176.600 0.014 0.000 0.923 252 E CA -0.927 55.436 56.400 -0.061 0.000 0.761 252 E CB 3.256 32.689 29.700 -0.445 0.000 1.231 252 E HN 0.666 nan 8.360 nan 0.000 0.443 253 R N 3.041 123.577 120.500 0.060 0.000 2.295 253 R HA 0.268 4.608 4.340 0.001 0.000 0.324 253 R C -0.645 175.660 176.300 0.009 0.000 0.968 253 R CA -0.390 55.749 56.100 0.066 0.000 0.837 253 R CB 1.181 31.576 30.300 0.159 0.000 1.133 253 R HN 0.560 nan 8.270 nan 0.000 0.450 254 E N 2.513 122.705 120.200 -0.014 0.000 2.349 254 E HA 0.018 4.368 4.350 0.001 0.000 0.265 254 E C -0.391 176.278 176.600 0.114 0.000 1.064 254 E CA -0.555 55.843 56.400 -0.003 0.000 0.886 254 E CB 1.001 30.671 29.700 -0.050 0.000 1.036 254 E HN 0.613 nan 8.360 nan 0.000 0.413 255 E N 0.970 121.222 120.200 0.087 0.000 2.436 255 E HA -0.058 4.292 4.350 0.001 0.000 0.262 255 E C -0.404 176.333 176.600 0.229 0.000 1.063 255 E CA 0.267 56.725 56.400 0.097 0.000 0.944 255 E CB -0.058 29.649 29.700 0.012 0.000 0.950 255 E HN 0.542 nan 8.360 nan 0.000 0.444 256 F N -0.510 119.446 119.950 0.010 0.000 2.556 256 F HA 0.373 4.901 4.527 0.001 0.000 0.384 256 F C -0.286 175.521 175.800 0.011 0.000 1.493 256 F CA -0.906 57.105 58.000 0.018 0.000 1.119 256 F CB -0.228 38.784 39.000 0.020 0.000 1.280 256 F HN 0.468 nan 8.300 nan 0.000 0.525 257 N N 2.307 120.954 118.700 -0.089 0.000 3.254 257 N HA -0.042 4.698 4.740 0.001 0.000 0.308 257 N C -1.075 174.419 175.510 -0.027 0.000 1.281 257 N CA 0.087 53.066 53.050 -0.118 0.000 1.212 257 N CB 0.025 38.442 38.487 -0.117 0.000 1.478 257 N HN 0.410 nan 8.380 nan 0.000 0.548 258 D N 0.367 120.779 120.400 0.019 0.000 2.629 258 D HA 0.115 4.756 4.640 0.001 0.000 0.250 258 D C 0.173 176.496 176.300 0.038 0.000 1.126 258 D CA -0.488 53.533 54.000 0.035 0.000 0.852 258 D CB 1.454 42.292 40.800 0.063 0.000 1.335 258 D HN 0.196 nan 8.370 nan 0.000 0.518 259 D N 1.929 122.340 120.400 0.018 0.000 2.310 259 D HA -0.108 4.533 4.640 0.001 0.000 0.212 259 D C 0.824 177.143 176.300 0.032 0.000 0.965 259 D CA 0.552 54.563 54.000 0.018 0.000 0.879 259 D CB 0.455 41.257 40.800 0.004 0.000 0.921 259 D HN 0.495 nan 8.370 nan 0.000 0.510 260 D N 0.389 120.810 120.400 0.036 0.000 2.317 260 D HA 0.020 4.660 4.640 0.001 0.000 0.211 260 D C 0.885 177.213 176.300 0.046 0.000 0.966 260 D CA 0.127 54.148 54.000 0.034 0.000 0.876 260 D CB 0.665 41.482 40.800 0.028 0.000 0.927 260 D HN 0.269 nan 8.370 nan 0.000 0.519 261 I N 1.595 122.211 120.570 0.076 0.000 2.471 261 I HA -0.018 4.152 4.170 0.001 0.000 0.286 261 I C 0.030 176.197 176.117 0.083 0.000 1.079 261 I CA -0.173 61.184 61.300 0.096 0.000 1.398 261 I CB 1.371 39.483 38.000 0.187 0.000 1.403 261 I HN -0.366 nan 8.210 nan 0.000 0.530 262 V N 7.984 127.913 119.914 0.026 0.000 2.370 262 V HA 0.436 4.556 4.120 0.001 0.000 0.283 262 V C 0.160 176.203 176.094 -0.084 0.000 1.023 262 V CA -0.580 61.714 62.300 -0.009 0.000 0.857 262 V CB 1.417 33.224 31.823 -0.025 0.000 0.985 262 V HN 0.691 nan 8.190 nan 0.000 0.443 263 R N 4.982 125.399 120.500 -0.138 0.000 2.625 263 R HA 0.475 4.815 4.340 0.001 0.000 0.286 263 R C -0.904 175.204 176.300 -0.319 0.000 1.406 263 R CA -0.600 55.303 56.100 -0.330 0.000 1.052 263 R CB 0.909 30.816 30.300 -0.655 0.000 1.203 263 R HN 0.697 nan 8.270 nan 0.000 0.502 264 R N 4.835 125.137 120.500 -0.329 0.000 2.360 264 R HA 0.450 4.791 4.340 0.001 0.000 0.318 264 R C -0.706 175.301 176.300 -0.489 0.000 0.950 264 R CA -0.527 55.387 56.100 -0.310 0.000 0.837 264 R CB 1.545 31.711 30.300 -0.224 0.000 1.165 264 R HN 0.367 nan 8.270 nan 0.000 0.458 265 L N 3.345 124.296 121.223 -0.454 0.000 2.334 265 L HA 0.527 4.868 4.340 0.001 0.000 0.273 265 L C -0.531 176.175 176.870 -0.273 0.000 1.013 265 L CA -1.031 53.481 54.840 -0.547 0.000 0.816 265 L CB 1.472 43.164 42.059 -0.613 0.000 1.278 265 L HN 0.498 nan 8.230 nan 0.000 0.431 266 Y N 1.602 121.719 120.300 -0.305 0.000 2.334 266 Y HA 0.502 5.052 4.550 0.000 0.000 0.328 266 Y C 0.193 176.012 175.900 -0.135 0.000 1.130 266 Y CA -0.944 57.016 58.100 -0.233 0.000 1.163 266 Y CB 1.907 40.103 38.460 -0.441 0.000 1.207 266 Y HN 0.408 nan 8.280 nan 0.000 0.471 267 R N 1.754 122.400 120.500 0.244 0.000 2.513 267 R HA 0.551 4.891 4.340 0.001 0.000 0.301 267 R C -1.120 175.290 176.300 0.184 0.000 0.968 267 R CA -0.496 55.743 56.100 0.231 0.000 0.872 267 R CB 1.703 32.060 30.300 0.094 0.000 1.177 267 R HN 0.944 nan 8.270 nan 0.000 0.444 268 G N 2.424 111.226 108.800 0.003 0.000 2.482 268 G HA2 0.492 4.452 3.960 0.001 0.000 0.317 268 G HA3 0.492 4.452 3.960 0.001 0.000 0.317 268 G C -1.290 173.396 174.900 -0.356 0.000 1.241 268 G CA -0.370 44.234 45.100 -0.826 0.000 0.967 268 G HN 0.491 nan 8.290 nan 0.000 0.482 269 Q N 0.047 119.679 119.800 -0.279 0.000 2.305 269 Q HA 0.568 4.908 4.340 0.001 0.000 0.271 269 Q C -0.766 175.297 176.000 0.104 0.000 1.046 269 Q CA -0.778 55.044 55.803 0.031 0.000 0.798 269 Q CB 2.712 31.504 28.738 0.090 0.000 1.286 269 Q HN 0.732 nan 8.270 nan 0.000 0.435 270 T N -1.363 113.309 114.554 0.198 0.000 2.916 270 T HA 0.964 5.315 4.350 0.001 0.000 0.292 270 T C -0.759 174.055 174.700 0.190 0.000 1.055 270 T CA -0.878 61.352 62.100 0.216 0.000 1.009 270 T CB 2.091 71.138 68.868 0.298 0.000 1.118 270 T HN 0.645 nan 8.240 nan 0.000 0.497 271 A N 1.007 123.927 122.820 0.167 0.000 2.612 271 A HA 0.758 5.078 4.320 0.001 0.000 0.293 271 A C -1.670 175.990 177.584 0.126 0.000 1.075 271 A CA -0.845 51.280 52.037 0.146 0.000 0.680 271 A CB 1.522 20.598 19.000 0.127 0.000 1.279 271 A HN 0.788 nan 8.150 nan 0.000 0.411 272 D N 0.000 120.471 120.400 0.118 0.000 6.856 272 D HA 0.000 4.640 4.640 0.001 0.000 0.175 272 D CA 0.000 54.056 54.000 0.094 0.000 0.868 272 D CB 0.000 40.852 40.800 0.086 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683