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 3at1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 N N 1.769 120.466 118.700 -0.004 0.000 2.492 2 N HA 0.653 5.393 4.740 -0.000 0.000 0.289 2 N C -1.309 174.251 175.510 0.084 0.000 1.133 2 N CA -1.530 51.547 53.050 0.045 0.000 0.961 2 N CB 1.466 39.986 38.487 0.054 0.000 1.186 2 N HN 0.224 nan 8.380 nan 0.000 0.493 3 P HA -0.089 nan 4.420 nan 0.000 0.222 3 P C 0.672 178.012 177.300 0.067 0.000 1.147 3 P CA 1.106 64.242 63.100 0.060 0.000 0.790 3 P CB 0.332 32.059 31.700 0.045 0.000 0.780 4 L N -2.381 118.891 121.223 0.080 0.000 2.640 4 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 4 L C 1.091 178.010 176.870 0.081 0.000 1.123 4 L CA -0.654 54.226 54.840 0.065 0.000 0.900 4 L CB -0.510 41.587 42.059 0.063 0.000 1.146 4 L HN -0.117 nan 8.230 nan 0.000 0.484 5 Y N 1.136 121.433 120.300 -0.005 0.000 2.717 5 Y HA -0.085 4.464 4.550 -0.000 0.000 0.330 5 Y C 1.270 177.151 175.900 -0.032 0.000 1.217 5 Y CA 0.128 58.222 58.100 -0.010 0.000 1.506 5 Y CB 0.307 38.764 38.460 -0.006 0.000 1.268 5 Y HN 0.206 nan 8.280 nan 0.000 0.561 6 Q N 1.548 120.950 119.800 -0.664 0.000 2.439 6 Q HA -0.273 4.066 4.340 -0.000 0.000 0.247 6 Q C -0.747 175.022 176.000 -0.385 0.000 0.899 6 Q CA 1.136 56.568 55.803 -0.620 0.000 1.201 6 Q CB -0.573 27.668 28.738 -0.829 0.000 1.608 6 Q HN 0.512 nan 8.270 nan 0.000 0.563 7 K N 0.793 121.045 120.400 -0.246 0.000 2.249 7 K HA 0.164 4.484 4.320 -0.000 0.000 0.280 7 K C -0.497 175.970 176.600 -0.222 0.000 1.033 7 K CA -0.155 56.006 56.287 -0.210 0.000 0.946 7 K CB 0.418 32.875 32.500 -0.071 0.000 1.005 7 K HN 0.321 nan 8.250 nan 0.000 0.469 8 H N 1.257 120.310 119.070 -0.029 0.000 2.790 8 H HA 0.076 4.632 4.556 -0.000 0.000 0.358 8 H C -0.190 175.143 175.328 0.008 0.000 1.103 8 H CA -0.005 56.033 56.048 -0.016 0.000 1.426 8 H CB 0.410 30.160 29.762 -0.020 0.000 1.424 8 H HN 0.254 nan 8.280 nan 0.000 0.599 9 I N 3.580 124.228 120.570 0.131 0.000 2.390 9 I HA 0.106 4.276 4.170 -0.000 0.000 0.283 9 I C 0.199 176.381 176.117 0.108 0.000 1.016 9 I CA 0.552 61.918 61.300 0.110 0.000 1.151 9 I CB 0.856 38.924 38.000 0.114 0.000 1.293 9 I HN 0.655 nan 8.210 nan 0.000 0.458 10 I N 2.259 122.884 120.570 0.092 0.000 3.565 10 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 10 I C 0.681 176.843 176.117 0.074 0.000 1.193 10 I CA 0.413 61.754 61.300 0.068 0.000 1.402 10 I CB 0.539 38.563 38.000 0.040 0.000 1.284 10 I HN 0.526 nan 8.210 nan 0.000 0.454 11 S N -0.197 115.547 115.700 0.072 0.000 2.549 11 S HA 0.368 4.838 4.470 -0.000 0.000 0.280 11 S C 0.734 175.380 174.600 0.076 0.000 1.109 11 S CA -0.666 57.578 58.200 0.074 0.000 0.905 11 S CB 1.428 64.660 63.200 0.053 0.000 1.081 11 S HN 0.072 nan 8.310 nan 0.000 0.477 12 I N 3.417 124.038 120.570 0.085 0.000 2.335 12 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 12 I C 1.886 178.042 176.117 0.065 0.000 1.129 12 I CA 1.214 62.563 61.300 0.083 0.000 1.402 12 I CB -1.207 36.849 38.000 0.093 0.000 1.069 12 I HN 0.687 nan 8.210 nan 0.000 0.424 13 N N 1.028 119.762 118.700 0.057 0.000 2.289 13 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 13 N C 1.211 176.740 175.510 0.031 0.000 1.016 13 N CA 1.117 54.191 53.050 0.040 0.000 0.872 13 N CB -0.197 38.310 38.487 0.033 0.000 0.973 13 N HN 0.433 nan 8.380 nan 0.000 0.433 14 D N 0.461 120.884 120.400 0.037 0.000 2.277 14 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 14 D C 0.761 177.082 176.300 0.034 0.000 0.962 14 D CA 0.266 54.286 54.000 0.033 0.000 0.865 14 D CB 0.384 41.207 40.800 0.040 0.000 0.939 14 D HN 0.211 nan 8.370 nan 0.000 0.510 15 L N 0.697 121.945 121.223 0.043 0.000 2.421 15 L HA 0.192 4.532 4.340 -0.000 0.000 0.263 15 L C 1.002 177.887 176.870 0.025 0.000 1.122 15 L CA -0.478 54.388 54.840 0.042 0.000 0.804 15 L CB 1.339 43.435 42.059 0.062 0.000 1.150 15 L HN -0.131 nan 8.230 nan 0.000 0.457 16 S N 0.433 116.142 115.700 0.014 0.000 2.745 16 S HA 0.395 4.865 4.470 -0.000 0.000 0.292 16 S C 0.759 175.336 174.600 -0.039 0.000 1.133 16 S CA -0.698 57.491 58.200 -0.018 0.000 0.998 16 S CB 1.538 64.728 63.200 -0.016 0.000 1.087 16 S HN 0.663 nan 8.310 nan 0.000 0.551 17 R N 0.488 120.913 120.500 -0.126 0.000 2.105 17 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 17 R C 0.900 177.153 176.300 -0.078 0.000 1.135 17 R CA 2.282 58.227 56.100 -0.259 0.000 0.967 17 R CB -0.785 29.243 30.300 -0.453 0.000 0.861 17 R HN 0.704 nan 8.270 nan 0.000 0.442 18 D N 0.574 120.953 120.400 -0.035 0.000 2.091 18 D HA -0.122 4.517 4.640 -0.000 0.000 0.199 18 D C 1.383 177.715 176.300 0.053 0.000 0.980 18 D CA 1.327 55.340 54.000 0.021 0.000 0.831 18 D CB -0.478 40.329 40.800 0.012 0.000 0.987 18 D HN 0.260 nan 8.370 nan 0.000 0.460 19 D N 0.631 121.058 120.400 0.044 0.000 2.116 19 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 19 D C 2.394 178.748 176.300 0.090 0.000 0.998 19 D CA 0.531 54.568 54.000 0.061 0.000 0.836 19 D CB -0.330 40.501 40.800 0.052 0.000 0.951 19 D HN 0.218 nan 8.370 nan 0.000 0.449 20 L N 0.865 122.154 121.223 0.110 0.000 2.013 20 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 20 L C 2.266 179.256 176.870 0.201 0.000 1.073 20 L CA 1.014 55.958 54.840 0.174 0.000 0.753 20 L CB -0.484 41.728 42.059 0.256 0.000 0.890 20 L HN 0.029 nan 8.230 nan 0.000 0.432 21 N N 0.099 118.924 118.700 0.209 0.000 2.084 21 N HA -0.198 4.541 4.740 -0.000 0.000 0.190 21 N C 1.809 177.404 175.510 0.141 0.000 1.030 21 N CA 1.235 54.405 53.050 0.199 0.000 0.849 21 N CB -0.444 38.155 38.487 0.187 0.000 1.012 21 N HN 0.155 nan 8.380 nan 0.000 0.423 22 L N 1.187 122.476 121.223 0.111 0.000 2.079 22 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 22 L C 1.978 178.900 176.870 0.088 0.000 1.081 22 L CA 1.280 56.173 54.840 0.088 0.000 0.752 22 L CB -0.405 41.697 42.059 0.073 0.000 0.896 22 L HN -0.079 nan 8.230 nan 0.000 0.433 23 V N -1.191 118.780 119.914 0.096 0.000 2.407 23 V HA -0.193 3.926 4.120 -0.000 0.000 0.245 23 V C 2.385 178.534 176.094 0.092 0.000 1.041 23 V CA 1.164 63.513 62.300 0.081 0.000 1.040 23 V CB -0.486 31.386 31.823 0.082 0.000 0.671 23 V HN 0.321 nan 8.190 nan 0.000 0.455 24 L N 0.445 121.757 121.223 0.149 0.000 2.201 24 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 24 L C 2.492 179.515 176.870 0.254 0.000 1.105 24 L CA 1.853 56.837 54.840 0.240 0.000 0.775 24 L CB -1.067 41.147 42.059 0.258 0.000 0.913 24 L HN 0.280 nan 8.230 nan 0.000 0.440 25 A N -1.315 121.601 122.820 0.160 0.000 1.855 25 A HA -0.191 4.128 4.320 -0.000 0.000 0.215 25 A C 2.320 179.961 177.584 0.095 0.000 1.191 25 A CA 2.271 54.383 52.037 0.125 0.000 0.613 25 A CB -1.006 18.051 19.000 0.095 0.000 0.829 25 A HN 0.395 nan 8.150 nan 0.000 0.442 26 T N 0.389 114.983 114.554 0.065 0.000 2.867 26 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 26 T C 2.117 176.817 174.700 -0.000 0.000 1.057 26 T CA 1.295 63.416 62.100 0.036 0.000 1.136 26 T CB -0.366 68.522 68.868 0.034 0.000 0.874 26 T HN 0.575 nan 8.240 nan 0.000 0.466 27 A N 1.502 124.291 122.820 -0.051 0.000 1.902 27 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 27 A C 2.649 180.108 177.584 -0.210 0.000 1.181 27 A CA 1.679 53.566 52.037 -0.250 0.000 0.623 27 A CB -1.046 17.552 19.000 -0.669 0.000 0.818 27 A HN 0.502 nan 8.150 nan 0.000 0.443 28 A N -0.267 122.601 122.820 0.081 0.000 1.898 28 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 28 A C 2.131 179.739 177.584 0.039 0.000 1.181 28 A CA 1.775 53.944 52.037 0.218 0.000 0.620 28 A CB -0.408 18.783 19.000 0.318 0.000 0.819 28 A HN 0.523 nan 8.150 nan 0.000 0.442 29 K N -0.437 119.980 120.400 0.028 0.000 1.985 29 K HA -0.068 4.252 4.320 -0.000 0.000 0.210 29 K C 1.907 178.498 176.600 -0.014 0.000 1.047 29 K CA 1.560 57.852 56.287 0.008 0.000 0.932 29 K CB -0.471 32.040 32.500 0.020 0.000 0.716 29 K HN 0.446 nan 8.250 nan 0.000 0.439 30 L N 1.235 122.452 121.223 -0.010 0.000 2.079 30 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 30 L C 2.589 179.435 176.870 -0.040 0.000 1.081 30 L CA 1.333 56.179 54.840 0.010 0.000 0.752 30 L CB -0.360 41.733 42.059 0.056 0.000 0.896 30 L HN 0.210 nan 8.230 nan 0.000 0.433 31 K N 0.122 120.392 120.400 -0.217 0.000 2.211 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 31 K C 2.012 178.421 176.600 -0.318 0.000 1.050 31 K CA 1.117 57.021 56.287 -0.638 0.000 0.945 31 K CB 0.051 31.915 32.500 -1.060 0.000 0.732 31 K HN 0.292 nan 8.250 nan 0.000 0.451 32 A N 0.664 123.392 122.820 -0.152 0.000 1.943 32 A HA -0.012 4.308 4.320 -0.000 0.000 0.213 32 A C 0.827 178.387 177.584 -0.039 0.000 1.181 32 A CA 0.706 52.694 52.037 -0.081 0.000 0.653 32 A CB -0.036 18.938 19.000 -0.045 0.000 0.833 32 A HN 0.410 nan 8.150 nan 0.000 0.451 33 N N 0.625 119.311 118.700 -0.023 0.000 2.609 33 N HA 0.225 4.964 4.740 -0.000 0.000 0.268 33 N C -3.256 172.262 175.510 0.014 0.000 1.106 33 N CA -1.458 51.592 53.050 -0.000 0.000 0.823 33 N CB 1.576 40.064 38.487 0.002 0.000 1.263 33 N HN -0.010 nan 8.380 nan 0.000 0.533 34 P HA -0.031 nan 4.420 nan 0.000 0.265 34 P C -0.702 176.622 177.300 0.039 0.000 1.187 34 P CA 0.212 63.341 63.100 0.049 0.000 0.766 34 P CB 0.830 32.566 31.700 0.059 0.000 0.820 35 Q N 3.379 123.205 119.800 0.043 0.000 2.851 35 Q HA 0.224 4.564 4.340 -0.000 0.000 0.331 35 Q C -1.656 174.361 176.000 0.029 0.000 0.979 35 Q CA -1.801 54.021 55.803 0.031 0.000 0.955 35 Q CB 0.623 29.379 28.738 0.029 0.000 1.298 35 Q HN 0.304 nan 8.270 nan 0.000 0.432 36 P HA -0.112 nan 4.420 nan 0.000 0.228 36 P C -0.187 177.121 177.300 0.013 0.000 1.151 36 P CA 0.912 64.028 63.100 0.027 0.000 0.770 36 P CB 0.532 32.249 31.700 0.028 0.000 0.786 37 E N -1.366 118.834 120.200 0.000 0.000 2.789 37 E HA 0.119 4.469 4.350 -0.000 0.000 0.208 37 E C 1.195 177.777 176.600 -0.030 0.000 0.988 37 E CA -0.314 56.072 56.400 -0.024 0.000 1.092 37 E CB -0.185 29.495 29.700 -0.032 0.000 1.066 37 E HN -0.042 nan 8.360 nan 0.000 0.465 38 L N 0.124 121.343 121.223 -0.007 0.000 2.046 38 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 38 L C 1.011 177.880 176.870 -0.002 0.000 1.077 38 L CA 1.891 56.733 54.840 0.002 0.000 0.747 38 L CB 0.195 42.264 42.059 0.018 0.000 0.896 38 L HN 0.240 nan 8.230 nan 0.000 0.432 39 L N 0.286 121.506 121.223 -0.006 0.000 3.017 39 L HA 0.162 4.502 4.340 -0.000 0.000 0.255 39 L C 0.431 177.283 176.870 -0.031 0.000 1.247 39 L CA -0.424 54.415 54.840 -0.002 0.000 1.038 39 L CB -0.263 41.807 42.059 0.018 0.000 1.380 39 L HN 0.222 nan 8.230 nan 0.000 0.548 40 K N -0.375 119.967 120.400 -0.096 0.000 2.518 40 K HA -0.081 4.239 4.320 -0.000 0.000 0.276 40 K C 0.263 176.713 176.600 -0.251 0.000 0.974 40 K CA 0.466 56.620 56.287 -0.222 0.000 0.986 40 K CB 0.201 32.483 32.500 -0.363 0.000 0.901 40 K HN 0.330 nan 8.250 nan 0.000 0.497 41 H N -1.546 117.543 119.070 0.033 0.000 3.612 41 H HA -0.162 4.394 4.556 -0.000 0.000 0.212 41 H C -0.498 174.849 175.328 0.032 0.000 1.041 41 H CA 1.321 57.387 56.048 0.031 0.000 1.205 41 H CB -0.641 29.139 29.762 0.030 0.000 1.159 41 H HN 0.560 nan 8.280 nan 0.000 0.323 42 K N 1.589 122.051 120.400 0.103 0.000 2.144 42 K HA 0.502 4.821 4.320 -0.000 0.000 0.270 42 K C 0.070 176.706 176.600 0.059 0.000 1.005 42 K CA -0.358 55.975 56.287 0.078 0.000 0.932 42 K CB 2.329 34.862 32.500 0.056 0.000 1.021 42 K HN -0.074 nan 8.250 nan 0.000 0.462 43 V N 3.873 123.819 119.914 0.054 0.000 2.604 43 V HA 0.393 4.513 4.120 -0.000 0.000 0.305 43 V C -0.394 175.720 176.094 0.033 0.000 1.043 43 V CA -0.999 61.326 62.300 0.042 0.000 0.888 43 V CB 1.679 33.532 31.823 0.052 0.000 0.995 43 V HN 0.514 nan 8.190 nan 0.000 0.429 44 I N 3.156 123.733 120.570 0.011 0.000 2.509 44 I HA 0.708 4.878 4.170 -0.000 0.000 0.293 44 I C 0.421 176.531 176.117 -0.011 0.000 1.020 44 I CA -1.118 60.181 61.300 -0.002 0.000 1.088 44 I CB 1.640 39.629 38.000 -0.018 0.000 1.267 44 I HN 0.709 nan 8.210 nan 0.000 0.430 45 A N 3.725 126.534 122.820 -0.018 0.000 2.327 45 A HA 0.597 4.917 4.320 -0.000 0.000 0.283 45 A C 0.153 177.670 177.584 -0.111 0.000 1.127 45 A CA -0.326 51.683 52.037 -0.047 0.000 0.810 45 A CB 0.588 19.572 19.000 -0.028 0.000 1.066 45 A HN 0.702 nan 8.150 nan 0.000 0.492 46 S N 1.442 117.056 115.700 -0.143 0.000 2.622 46 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 46 S C -0.873 173.554 174.600 -0.288 0.000 1.197 46 S CA -0.527 57.608 58.200 -0.107 0.000 1.146 46 S CB -0.272 62.936 63.200 0.014 0.000 1.007 46 S HN 0.711 nan 8.310 nan 0.000 0.478 47 C N 6.226 125.243 119.300 -0.471 0.000 2.146 47 C HA 0.477 4.936 4.460 -0.000 0.000 0.338 47 C C -0.420 174.208 174.990 -0.603 0.000 1.074 47 C CA -0.728 57.741 59.018 -0.916 0.000 1.527 47 C CB -2.088 25.351 27.740 -0.503 0.000 1.915 47 C HN 0.828 nan 8.230 nan 0.000 0.453 48 F N 2.667 122.318 119.950 -0.498 0.000 2.303 48 F HA 0.338 4.865 4.527 -0.000 0.000 0.368 48 F C 0.955 176.800 175.800 0.074 0.000 1.105 48 F CA -0.707 57.239 58.000 -0.090 0.000 1.153 48 F CB 0.190 39.149 39.000 -0.069 0.000 1.362 48 F HN 0.514 nan 8.300 nan 0.000 0.511 49 F N 0.374 120.469 119.950 0.241 0.000 2.186 49 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 49 F C 1.475 177.322 175.800 0.078 0.000 1.090 49 F CA 0.929 59.049 58.000 0.200 0.000 1.307 49 F CB -0.046 38.961 39.000 0.012 0.000 1.019 49 F HN 0.286 nan 8.300 nan 0.000 0.489 50 E N 0.479 120.828 120.200 0.249 0.000 2.179 50 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 50 E C -0.919 175.816 176.600 0.226 0.000 0.945 50 E CA -0.809 55.688 56.400 0.162 0.000 0.792 50 E CB 1.399 31.165 29.700 0.111 0.000 1.125 50 E HN 0.044 nan 8.360 nan 0.000 0.397 51 A N 3.070 125.986 122.820 0.160 0.000 2.328 51 A HA 0.379 4.699 4.320 -0.000 0.000 0.284 51 A C -0.286 177.368 177.584 0.117 0.000 1.160 51 A CA -0.212 51.909 52.037 0.139 0.000 0.818 51 A CB 0.793 19.835 19.000 0.069 0.000 1.087 51 A HN 0.386 nan 8.150 nan 0.000 0.504 52 S N 2.209 117.969 115.700 0.100 0.000 2.413 52 S HA 0.239 4.709 4.470 -0.000 0.000 0.170 52 S C 0.686 175.253 174.600 -0.055 0.000 1.294 52 S CA 0.020 58.264 58.200 0.073 0.000 1.201 52 S CB 0.158 63.463 63.200 0.175 0.000 1.328 52 S HN 0.646 nan 8.310 nan 0.000 0.418 53 T N 3.328 117.838 114.554 -0.072 0.000 2.803 53 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 53 T C 1.930 176.591 174.700 -0.065 0.000 1.052 53 T CA 1.606 63.640 62.100 -0.111 0.000 1.136 53 T CB -0.222 68.609 68.868 -0.061 0.000 0.864 53 T HN 0.720 nan 8.240 nan 0.000 0.467 54 R N 0.657 121.158 120.500 0.002 0.000 2.090 54 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 54 R C 2.036 178.367 176.300 0.052 0.000 1.110 54 R CA 1.588 57.706 56.100 0.029 0.000 0.973 54 R CB -0.524 29.815 30.300 0.065 0.000 0.869 54 R HN 0.244 nan 8.270 nan 0.000 0.440 55 T N 0.823 115.443 114.554 0.109 0.000 2.812 55 T HA -0.064 4.285 4.350 -0.000 0.000 0.264 55 T C 1.795 176.612 174.700 0.195 0.000 1.042 55 T CA 1.207 63.450 62.100 0.238 0.000 1.140 55 T CB -0.213 68.928 68.868 0.454 0.000 0.870 55 T HN 0.312 nan 8.240 nan 0.000 0.445 56 R N 0.659 121.069 120.500 -0.149 0.000 2.073 56 R HA 0.031 4.370 4.340 -0.000 0.000 0.234 56 R C 2.364 178.578 176.300 -0.143 0.000 1.134 56 R CA 1.076 56.897 56.100 -0.465 0.000 0.952 56 R CB -0.401 29.264 30.300 -1.058 0.000 0.850 56 R HN 0.351 nan 8.270 nan 0.000 0.433 57 L N -0.018 121.147 121.223 -0.095 0.000 2.083 57 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 57 L C 2.628 179.502 176.870 0.006 0.000 1.083 57 L CA 1.178 55.996 54.840 -0.038 0.000 0.752 57 L CB -0.459 41.579 42.059 -0.036 0.000 0.899 57 L HN 0.282 nan 8.230 nan 0.000 0.433 58 S N -0.335 115.373 115.700 0.012 0.000 2.353 58 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 58 S C 1.921 176.530 174.600 0.016 0.000 1.035 58 S CA 1.470 59.660 58.200 -0.016 0.000 1.025 58 S CB -0.290 62.891 63.200 -0.032 0.000 0.902 58 S HN 0.290 nan 8.310 nan 0.000 0.440 59 F N 1.472 121.430 119.950 0.013 0.000 2.102 59 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 59 F C 2.804 178.606 175.800 0.003 0.000 1.105 59 F CA 1.606 59.628 58.000 0.038 0.000 1.239 59 F CB -0.196 38.885 39.000 0.134 0.000 0.991 59 F HN 0.282 nan 8.300 nan 0.000 0.474 60 Q N -0.870 119.047 119.800 0.195 0.000 2.224 60 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 60 Q C 2.011 178.079 176.000 0.113 0.000 0.970 60 Q CA 1.823 57.682 55.803 0.094 0.000 0.865 60 Q CB -0.262 28.527 28.738 0.087 0.000 0.922 60 Q HN 0.359 nan 8.270 nan 0.000 0.445 61 T N 0.205 114.827 114.554 0.114 0.000 2.701 61 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 61 T C 2.086 176.822 174.700 0.059 0.000 1.040 61 T CA 1.382 63.547 62.100 0.107 0.000 1.147 61 T CB -0.214 68.667 68.868 0.021 0.000 0.865 61 T HN 0.193 nan 8.240 nan 0.000 0.426 62 S N 1.592 117.295 115.700 0.004 0.000 2.359 62 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 62 S C 2.152 176.758 174.600 0.009 0.000 1.039 62 S CA 1.521 59.708 58.200 -0.022 0.000 1.042 62 S CB -0.509 62.654 63.200 -0.061 0.000 0.915 62 S HN 0.410 nan 8.310 nan 0.000 0.439 63 M N 0.411 120.015 119.600 0.007 0.000 2.082 63 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 63 M C 2.072 178.285 176.300 -0.144 0.000 1.069 63 M CA 1.797 57.056 55.300 -0.068 0.000 1.102 63 M CB -0.713 31.810 32.600 -0.128 0.000 1.336 63 M HN 0.396 nan 8.290 nan 0.000 0.404 64 H N -0.374 118.717 119.070 0.035 0.000 2.421 64 H HA -0.018 4.537 4.556 -0.000 0.000 0.298 64 H C 1.949 177.286 175.328 0.016 0.000 1.087 64 H CA 0.980 57.041 56.048 0.021 0.000 1.330 64 H CB 0.040 29.810 29.762 0.013 0.000 1.388 64 H HN 0.239 nan 8.280 nan 0.000 0.526 65 R N 0.435 120.999 120.500 0.107 0.000 2.316 65 R HA -0.001 4.338 4.340 -0.000 0.000 0.202 65 R C 0.985 177.317 176.300 0.054 0.000 1.029 65 R CA 0.635 56.778 56.100 0.072 0.000 1.018 65 R CB 0.121 30.450 30.300 0.048 0.000 0.888 65 R HN 0.402 nan 8.270 nan 0.000 0.471 66 L N -0.784 120.463 121.223 0.040 0.000 2.693 66 L HA 0.279 4.619 4.340 -0.000 0.000 0.235 66 L C 0.967 177.849 176.870 0.019 0.000 1.127 66 L CA 0.250 55.108 54.840 0.030 0.000 0.914 66 L CB 0.642 42.717 42.059 0.027 0.000 1.193 66 L HN 0.322 nan 8.230 nan 0.000 0.502 67 G N 0.142 108.960 108.800 0.030 0.000 2.179 67 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 67 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 67 G C 0.258 175.168 174.900 0.017 0.000 0.990 67 G CA -0.091 45.021 45.100 0.019 0.000 0.646 67 G HN 0.427 nan 8.290 nan 0.000 0.517 68 A N 0.106 122.927 122.820 0.002 0.000 2.279 68 A HA 0.852 5.172 4.320 -0.000 0.000 0.303 68 A C 0.638 178.207 177.584 -0.026 0.000 1.108 68 A CA 0.559 52.588 52.037 -0.014 0.000 0.830 68 A CB 0.922 19.901 19.000 -0.035 0.000 1.106 68 A HN 0.993 nan 8.150 nan 0.000 0.493 69 S N -0.347 115.362 115.700 0.014 0.000 2.586 69 S HA 0.525 4.994 4.470 -0.000 0.000 0.274 69 S C -0.293 174.298 174.600 -0.014 0.000 1.281 69 S CA -0.484 57.740 58.200 0.040 0.000 1.035 69 S CB 1.192 64.430 63.200 0.063 0.000 0.962 69 S HN 0.578 nan 8.310 nan 0.000 0.512 70 V N 3.025 122.945 119.914 0.011 0.000 2.604 70 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 70 V C -0.162 175.950 176.094 0.030 0.000 1.043 70 V CA -0.708 61.586 62.300 -0.010 0.000 0.888 70 V CB 1.516 33.310 31.823 -0.047 0.000 0.995 70 V HN 0.790 nan 8.190 nan 0.000 0.429 71 V N 1.187 121.111 119.914 0.018 0.000 3.102 71 V HA 1.165 5.285 4.120 -0.000 0.000 0.312 71 V C 0.099 176.191 176.094 -0.003 0.000 1.135 71 V CA 0.131 62.449 62.300 0.030 0.000 1.022 71 V CB 1.499 33.352 31.823 0.051 0.000 1.056 71 V HN 1.478 nan 8.190 nan 0.000 0.436 72 G N 0.820 109.624 108.800 0.007 0.000 2.368 72 G HA2 0.581 4.541 3.960 -0.000 0.000 0.269 72 G HA3 0.581 4.541 3.960 -0.000 0.000 0.269 72 G C -1.437 173.455 174.900 -0.014 0.000 1.291 72 G CA 0.104 45.112 45.100 -0.153 0.000 0.903 72 G HN 2.170 nan 8.290 nan 0.000 0.483 73 F N -2.272 117.669 119.950 -0.013 0.000 2.877 73 F HA 0.810 5.337 4.527 -0.000 0.000 0.319 73 F C -0.396 175.402 175.800 -0.003 0.000 1.174 73 F CA -0.818 57.159 58.000 -0.039 0.000 0.903 73 F CB 1.425 40.361 39.000 -0.107 0.000 1.357 73 F HN 0.713 nan 8.300 nan 0.000 0.472 74 S N 0.428 116.287 115.700 0.265 0.000 2.279 74 S HA 0.294 4.763 4.470 -0.000 0.000 0.176 74 S C -0.887 173.822 174.600 0.182 0.000 1.554 74 S CA -0.615 57.691 58.200 0.177 0.000 1.242 74 S CB 0.583 63.819 63.200 0.061 0.000 1.163 74 S HN 0.774 nan 8.310 nan 0.000 0.449 75 D N 1.688 122.223 120.400 0.224 0.000 2.252 75 D HA 0.491 5.130 4.640 -0.000 0.000 0.289 75 D C 1.093 177.439 176.300 0.075 0.000 1.161 75 D CA 0.761 54.810 54.000 0.082 0.000 1.060 75 D CB 0.303 41.088 40.800 -0.025 0.000 1.143 75 D HN 0.250 nan 8.370 nan 0.000 0.519 76 S N -2.254 113.479 115.700 0.055 0.000 1.539 76 S HA -0.326 4.143 4.470 -0.000 0.000 0.239 76 S C 1.466 176.077 174.600 0.019 0.000 0.755 76 S CA 1.375 59.599 58.200 0.040 0.000 1.322 76 S CB -1.897 61.334 63.200 0.052 0.000 1.628 76 S HN 0.635 nan 8.310 nan 0.000 0.515 77 A N 1.317 124.148 122.820 0.019 0.000 1.835 77 A HA 0.354 4.674 4.320 -0.000 0.000 0.215 77 A C 0.765 178.347 177.584 -0.003 0.000 1.199 77 A CA 2.234 54.275 52.037 0.007 0.000 0.615 77 A CB -0.298 18.707 19.000 0.009 0.000 0.838 77 A HN 1.075 nan 8.150 nan 0.000 0.444 78 N N -4.542 114.151 118.700 -0.010 0.000 6.554 78 N HA 0.070 4.810 4.740 -0.000 0.000 0.159 78 N C -0.549 174.929 175.510 -0.053 0.000 1.021 78 N CA 0.730 53.759 53.050 -0.035 0.000 0.943 78 N CB -0.296 38.172 38.487 -0.032 0.000 1.666 78 N HN 0.703 nan 8.380 nan 0.000 0.686 79 T N -2.389 112.105 114.554 -0.100 0.000 2.565 79 T HA 0.661 5.010 4.350 -0.000 0.000 0.266 79 T C -0.440 174.190 174.700 -0.118 0.000 0.905 79 T CA -0.139 61.893 62.100 -0.112 0.000 1.122 79 T CB 0.132 68.892 68.868 -0.179 0.000 1.437 79 T HN 0.819 nan 8.240 nan 0.000 0.506 80 S N 0.840 116.467 115.700 -0.123 0.000 2.494 80 S HA 0.639 5.109 4.470 -0.000 0.000 0.312 80 S C -0.332 174.167 174.600 -0.169 0.000 1.121 80 S CA -0.705 57.432 58.200 -0.105 0.000 1.068 80 S CB -1.246 61.909 63.200 -0.075 0.000 1.141 80 S HN 0.636 nan 8.310 nan 0.000 0.527 81 L N 1.182 122.313 121.223 -0.154 0.000 2.869 81 L HA 0.527 4.867 4.340 -0.000 0.000 0.265 81 L C 0.749 177.589 176.870 -0.050 0.000 1.011 81 L CA -0.280 54.458 54.840 -0.170 0.000 0.913 81 L CB 1.391 43.208 42.059 -0.403 0.000 1.490 81 L HN 0.798 nan 8.230 nan 0.000 0.410 82 G N 1.420 110.254 108.800 0.057 0.000 2.296 82 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.282 82 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.282 82 G C -0.260 174.657 174.900 0.028 0.000 1.014 82 G CA 1.393 46.558 45.100 0.109 0.000 0.812 82 G HN 0.516 nan 8.290 nan 0.000 0.508 83 K N -2.369 118.035 120.400 0.005 0.000 2.499 83 K HA 0.675 4.994 4.320 -0.000 0.000 0.284 83 K C 0.890 177.480 176.600 -0.016 0.000 1.039 83 K CA -0.416 55.865 56.287 -0.010 0.000 0.873 83 K CB 0.438 32.929 32.500 -0.015 0.000 1.545 83 K HN -0.117 nan 8.250 nan 0.000 0.402 84 K N -0.377 120.012 120.400 -0.017 0.000 3.377 84 K HA -0.263 4.057 4.320 -0.000 0.000 0.314 84 K C 0.413 177.001 176.600 -0.019 0.000 1.246 84 K CA 2.001 58.278 56.287 -0.018 0.000 0.961 84 K CB -1.070 31.419 32.500 -0.018 0.000 1.233 84 K HN 1.011 nan 8.250 nan 0.000 0.428 85 G N 0.184 108.971 108.800 -0.022 0.000 2.425 85 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.177 85 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.177 85 G C -0.271 174.610 174.900 -0.031 0.000 0.999 85 G CA 0.259 45.343 45.100 -0.026 0.000 0.723 85 G HN 0.323 nan 8.290 nan 0.000 0.491 86 E N 2.437 122.620 120.200 -0.028 0.000 2.257 86 E HA 0.508 4.858 4.350 -0.000 0.000 0.278 86 E C 1.059 177.631 176.600 -0.047 0.000 1.049 86 E CA 0.355 56.736 56.400 -0.033 0.000 0.876 86 E CB 0.507 30.195 29.700 -0.020 0.000 1.035 86 E HN 0.365 nan 8.360 nan 0.000 0.419 87 T N 1.761 116.267 114.554 -0.080 0.000 2.882 87 T HA 0.079 4.429 4.350 -0.000 0.000 0.287 87 T C 1.053 175.663 174.700 -0.149 0.000 1.014 87 T CA -0.853 61.174 62.100 -0.122 0.000 1.049 87 T CB 1.030 69.800 68.868 -0.163 0.000 1.001 87 T HN 0.493 nan 8.240 nan 0.000 0.525 88 L N 2.030 123.135 121.223 -0.196 0.000 2.046 88 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 88 L C 2.748 179.428 176.870 -0.317 0.000 1.077 88 L CA 2.324 57.021 54.840 -0.239 0.000 0.747 88 L CB -1.545 40.307 42.059 -0.345 0.000 0.896 88 L HN 0.948 nan 8.230 nan 0.000 0.432 89 A N -0.833 121.676 122.820 -0.519 0.000 1.908 89 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 89 A C 2.015 179.295 177.584 -0.508 0.000 1.181 89 A CA 2.074 53.530 52.037 -0.967 0.000 0.627 89 A CB -0.809 17.306 19.000 -1.475 0.000 0.818 89 A HN 0.525 nan 8.150 nan 0.000 0.445 90 D N -0.922 119.307 120.400 -0.285 0.000 2.194 90 D HA -0.041 4.598 4.640 -0.000 0.000 0.204 90 D C 2.078 178.325 176.300 -0.089 0.000 0.964 90 D CA 1.580 55.494 54.000 -0.142 0.000 0.846 90 D CB -0.530 40.209 40.800 -0.101 0.000 0.962 90 D HN 0.431 nan 8.370 nan 0.000 0.490 91 T N 1.318 115.830 114.554 -0.070 0.000 2.684 91 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 91 T C 1.917 176.620 174.700 0.005 0.000 1.036 91 T CA 0.598 62.702 62.100 0.007 0.000 1.148 91 T CB 0.033 68.964 68.868 0.105 0.000 0.863 91 T HN 0.089 nan 8.240 nan 0.000 0.436 92 I N 1.453 122.009 120.570 -0.024 0.000 2.439 92 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 92 I C 2.559 178.681 176.117 0.009 0.000 1.139 92 I CA 0.910 62.217 61.300 0.012 0.000 1.438 92 I CB -1.398 36.610 38.000 0.014 0.000 1.085 92 I HN 0.167 nan 8.210 nan 0.000 0.427 93 S N 0.410 116.117 115.700 0.012 0.000 2.440 93 S HA -0.089 4.381 4.470 -0.000 0.000 0.238 93 S C 2.140 176.701 174.600 -0.065 0.000 1.010 93 S CA 0.848 59.062 58.200 0.023 0.000 0.972 93 S CB 0.012 63.247 63.200 0.058 0.000 0.774 93 S HN 0.246 nan 8.310 nan 0.000 0.501 94 V N 1.110 120.947 119.914 -0.128 0.000 2.436 94 V HA 0.071 4.190 4.120 -0.000 0.000 0.240 94 V C 1.896 177.671 176.094 -0.532 0.000 1.040 94 V CA 0.917 63.046 62.300 -0.285 0.000 1.052 94 V CB -0.375 31.309 31.823 -0.232 0.000 0.707 94 V HN 0.413 nan 8.190 nan 0.000 0.469 95 I N 1.437 121.789 120.570 -0.363 0.000 2.335 95 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 95 I C 2.482 178.505 176.117 -0.156 0.000 1.129 95 I CA 1.776 62.899 61.300 -0.296 0.000 1.402 95 I CB -0.401 37.593 38.000 -0.010 0.000 1.069 95 I HN 0.435 nan 8.210 nan 0.000 0.424 96 S N -0.850 114.793 115.700 -0.095 0.000 2.453 96 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 96 S C 1.913 176.508 174.600 -0.010 0.000 1.005 96 S CA 1.287 59.476 58.200 -0.019 0.000 0.949 96 S CB -0.655 62.549 63.200 0.006 0.000 0.774 96 S HN 0.345 nan 8.310 nan 0.000 0.510 97 T N 1.400 115.908 114.554 -0.076 0.000 2.788 97 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 97 T C 1.282 176.074 174.700 0.153 0.000 1.044 97 T CA 1.434 63.531 62.100 -0.005 0.000 1.139 97 T CB -0.421 68.387 68.868 -0.100 0.000 0.867 97 T HN 0.676 nan 8.240 nan 0.000 0.454 98 Y N 0.667 120.990 120.300 0.038 0.000 2.231 98 Y HA 0.162 4.712 4.550 -0.000 0.000 0.294 98 Y C 1.370 177.289 175.900 0.032 0.000 1.120 98 Y CA -0.228 57.893 58.100 0.035 0.000 1.141 98 Y CB 0.147 38.630 38.460 0.040 0.000 1.022 98 Y HN 0.067 nan 8.280 nan 0.000 0.523 99 V N -2.791 117.239 119.914 0.194 0.000 2.994 99 V HA 0.281 4.401 4.120 -0.000 0.000 0.318 99 V C 0.031 176.171 176.094 0.077 0.000 1.085 99 V CA -0.927 61.444 62.300 0.118 0.000 0.998 99 V CB 1.906 33.789 31.823 0.099 0.000 1.063 99 V HN 0.072 nan 8.190 nan 0.000 0.447 100 D N 1.191 121.627 120.400 0.060 0.000 2.249 100 D HA 0.304 4.944 4.640 -0.000 0.000 0.205 100 D C 0.648 176.964 176.300 0.026 0.000 0.962 100 D CA 1.761 55.787 54.000 0.044 0.000 0.860 100 D CB 0.952 41.781 40.800 0.048 0.000 0.955 100 D HN 0.914 nan 8.370 nan 0.000 0.505 101 A N 0.469 123.302 122.820 0.022 0.000 2.517 101 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 101 A C -1.097 176.485 177.584 -0.005 0.000 1.050 101 A CA -0.578 51.465 52.037 0.009 0.000 0.694 101 A CB 1.297 20.302 19.000 0.008 0.000 1.277 101 A HN -0.004 nan 8.150 nan 0.000 0.400 102 I N 2.478 123.043 120.570 -0.009 0.000 2.312 102 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 102 I C -0.496 175.555 176.117 -0.111 0.000 1.008 102 I CA -0.723 60.550 61.300 -0.046 0.000 1.226 102 I CB 1.634 39.624 38.000 -0.017 0.000 1.371 102 I HN 0.332 nan 8.210 nan 0.000 0.468 103 V N 8.151 127.944 119.914 -0.202 0.000 2.383 103 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 103 V C 0.105 175.956 176.094 -0.405 0.000 1.036 103 V CA -0.357 61.716 62.300 -0.378 0.000 0.889 103 V CB 1.289 32.742 31.823 -0.617 0.000 0.985 103 V HN 0.746 nan 8.190 nan 0.000 0.459 104 M N 4.942 124.294 119.600 -0.412 0.000 2.386 104 M HA 0.684 5.164 4.480 -0.000 0.000 0.293 104 M C -0.941 175.073 176.300 -0.475 0.000 1.120 104 M CA -0.704 54.353 55.300 -0.404 0.000 0.909 104 M CB 2.257 34.794 32.600 -0.104 0.000 1.661 104 M HN 0.465 nan 8.290 nan 0.000 0.452 105 R N 1.935 122.054 120.500 -0.633 0.000 2.445 105 R HA 0.559 4.898 4.340 -0.000 0.000 0.308 105 R C -1.904 174.434 176.300 0.064 0.000 0.961 105 R CA -0.439 55.474 56.100 -0.312 0.000 0.862 105 R CB 1.261 31.367 30.300 -0.324 0.000 1.144 105 R HN 0.998 nan 8.270 nan 0.000 0.447 106 H N 4.509 123.549 119.070 -0.050 0.000 2.637 106 H HA 0.309 4.865 4.556 -0.000 0.000 0.363 106 H C -1.662 173.656 175.328 -0.017 0.000 1.131 106 H CA -1.712 54.320 56.048 -0.027 0.000 1.183 106 H CB 2.416 32.082 29.762 -0.160 0.000 1.637 106 H HN 0.397 nan 8.280 nan 0.000 0.531 107 P HA -0.219 nan 4.420 nan 0.000 0.217 107 P C -0.448 176.890 177.300 0.063 0.000 1.148 107 P CA 1.315 64.407 63.100 -0.012 0.000 0.834 107 P CB 0.677 32.315 31.700 -0.104 0.000 0.783 108 Q N -0.101 119.812 119.800 0.190 0.000 2.266 108 Q HA 0.313 4.653 4.340 -0.000 0.000 0.261 108 Q C -0.404 175.627 176.000 0.052 0.000 0.985 108 Q CA -0.853 55.022 55.803 0.120 0.000 0.873 108 Q CB 1.100 29.914 28.738 0.126 0.000 1.306 108 Q HN -0.047 nan 8.270 nan 0.000 0.447 109 E N 0.199 120.409 120.200 0.017 0.000 2.384 109 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 109 E C 0.723 177.298 176.600 -0.041 0.000 1.012 109 E CA 1.352 57.749 56.400 -0.006 0.000 0.901 109 E CB 0.521 30.220 29.700 -0.001 0.000 0.967 109 E HN 0.813 nan 8.360 nan 0.000 0.435 110 G N 1.949 110.719 108.800 -0.051 0.000 2.195 110 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.246 110 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.246 110 G C 1.174 176.003 174.900 -0.118 0.000 0.984 110 G CA 0.594 45.652 45.100 -0.069 0.000 0.633 110 G HN 0.672 nan 8.290 nan 0.000 0.525 111 A N 0.518 123.227 122.820 -0.186 0.000 1.940 111 A HA 0.358 4.677 4.320 -0.000 0.000 0.219 111 A C 2.781 180.202 177.584 -0.272 0.000 1.176 111 A CA 2.770 54.602 52.037 -0.341 0.000 0.631 111 A CB -0.774 17.842 19.000 -0.640 0.000 0.814 111 A HN 1.804 nan 8.150 nan 0.000 0.446 112 A N -0.643 122.068 122.820 -0.181 0.000 2.014 112 A HA -0.009 4.310 4.320 -0.000 0.000 0.218 112 A C 2.125 179.633 177.584 -0.126 0.000 1.163 112 A CA 1.797 53.751 52.037 -0.138 0.000 0.652 112 A CB -0.307 18.639 19.000 -0.090 0.000 0.808 112 A HN 0.474 nan 8.150 nan 0.000 0.449 113 R N -0.348 120.088 120.500 -0.106 0.000 2.127 113 R HA 0.151 4.491 4.340 -0.000 0.000 0.217 113 R C 1.742 177.990 176.300 -0.085 0.000 1.074 113 R CA 1.240 57.283 56.100 -0.095 0.000 0.991 113 R CB -0.950 29.313 30.300 -0.061 0.000 0.895 113 R HN 0.378 nan 8.270 nan 0.000 0.450 114 L N 0.323 121.503 121.223 -0.072 0.000 2.046 114 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 114 L C 2.186 179.095 176.870 0.065 0.000 1.077 114 L CA 1.991 56.831 54.840 0.000 0.000 0.747 114 L CB -0.651 41.367 42.059 -0.069 0.000 0.896 114 L HN 0.298 nan 8.230 nan 0.000 0.432 115 A N -1.391 121.398 122.820 -0.053 0.000 1.917 115 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 115 A C 2.314 179.872 177.584 -0.044 0.000 1.182 115 A CA 2.524 54.541 52.037 -0.035 0.000 0.633 115 A CB -1.317 17.621 19.000 -0.102 0.000 0.819 115 A HN 0.504 nan 8.150 nan 0.000 0.448 116 T N -0.590 113.842 114.554 -0.203 0.000 2.759 116 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 116 T C 1.728 176.261 174.700 -0.278 0.000 1.042 116 T CA 1.853 63.686 62.100 -0.446 0.000 1.140 116 T CB -0.243 68.310 68.868 -0.526 0.000 0.864 116 T HN 0.674 nan 8.240 nan 0.000 0.455 117 E N -0.477 119.608 120.200 -0.192 0.000 2.268 117 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 117 E C 0.730 176.923 176.600 -0.678 0.000 0.995 117 E CA 0.843 56.999 56.400 -0.407 0.000 0.836 117 E CB 0.025 29.451 29.700 -0.456 0.000 0.763 117 E HN 0.546 nan 8.360 nan 0.000 0.491 118 F N -1.600 118.293 119.950 -0.096 0.000 2.729 118 F HA 0.159 4.686 4.527 -0.000 0.000 0.315 118 F C 1.493 177.259 175.800 -0.056 0.000 1.102 118 F CA -0.123 57.836 58.000 -0.069 0.000 1.204 118 F CB 0.727 39.684 39.000 -0.071 0.000 1.052 118 F HN -0.071 nan 8.300 nan 0.000 0.551 119 S N -1.201 114.524 115.700 0.042 0.000 2.556 119 S HA 0.494 4.963 4.470 -0.000 0.000 0.216 119 S C 1.515 176.142 174.600 0.045 0.000 0.970 119 S CA 0.254 58.482 58.200 0.047 0.000 0.912 119 S CB -0.384 62.834 63.200 0.030 0.000 0.790 119 S HN 0.515 nan 8.310 nan 0.000 0.504 120 G N 3.153 111.965 108.800 0.019 0.000 2.591 120 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.298 120 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.298 120 G C 0.488 175.410 174.900 0.037 0.000 1.195 120 G CA 0.521 45.630 45.100 0.014 0.000 0.989 120 G HN 0.473 nan 8.290 nan 0.000 0.551 121 N N 0.297 119.010 118.700 0.021 0.000 2.398 121 N HA 0.258 4.997 4.740 -0.000 0.000 0.188 121 N C 0.535 176.039 175.510 -0.008 0.000 1.122 121 N CA 0.600 53.650 53.050 -0.000 0.000 0.866 121 N CB 0.230 38.711 38.487 -0.010 0.000 0.970 121 N HN 0.435 nan 8.380 nan 0.000 0.462 122 V N 2.722 122.657 119.914 0.035 0.000 2.461 122 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 122 V C -2.079 174.069 176.094 0.089 0.000 1.047 122 V CA -1.663 60.657 62.300 0.033 0.000 0.955 122 V CB 1.262 33.110 31.823 0.041 0.000 0.988 122 V HN 0.013 nan 8.190 nan 0.000 0.471 123 P HA 0.197 nan 4.420 nan 0.000 0.271 123 P C -0.837 176.572 177.300 0.182 0.000 1.216 123 P CA -0.027 63.097 63.100 0.041 0.000 0.776 123 P CB 0.665 32.306 31.700 -0.098 0.000 0.881 124 V N 4.658 124.788 119.914 0.360 0.000 2.444 124 V HA 0.280 4.400 4.120 -0.000 0.000 0.294 124 V C -0.275 175.876 176.094 0.094 0.000 1.022 124 V CA -0.632 61.744 62.300 0.126 0.000 0.850 124 V CB 1.577 33.400 31.823 -0.000 0.000 0.992 124 V HN 0.344 nan 8.190 nan 0.000 0.426 125 L N 4.172 125.407 121.223 0.021 0.000 2.272 125 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 125 L C 0.143 176.999 176.870 -0.024 0.000 1.032 125 L CA -0.247 54.613 54.840 0.033 0.000 0.810 125 L CB 1.214 43.292 42.059 0.031 0.000 1.205 125 L HN 0.652 nan 8.230 nan 0.000 0.422 126 N N 2.698 121.425 118.700 0.045 0.000 2.411 126 N HA 0.243 4.983 4.740 -0.000 0.000 0.259 126 N C 0.342 175.914 175.510 0.103 0.000 1.103 126 N CA -0.034 53.033 53.050 0.029 0.000 0.954 126 N CB 1.421 39.941 38.487 0.056 0.000 1.085 126 N HN 0.677 nan 8.380 nan 0.000 0.485 127 A N 2.601 125.414 122.820 -0.013 0.000 2.507 127 A HA 0.567 4.887 4.320 -0.000 0.000 0.270 127 A C 0.620 178.149 177.584 -0.090 0.000 1.318 127 A CA 0.161 52.269 52.037 0.117 0.000 0.924 127 A CB -0.911 18.091 19.000 0.003 0.000 1.061 127 A HN 0.958 nan 8.150 nan 0.000 0.516 128 G N 0.677 109.416 108.800 -0.102 0.000 2.931 128 G HA2 0.311 4.271 3.960 -0.000 0.000 0.675 128 G HA3 0.311 4.271 3.960 -0.000 0.000 0.675 128 G C -1.470 173.389 174.900 -0.068 0.000 1.339 128 G CA -0.297 44.689 45.100 -0.190 0.000 0.866 128 G HN 0.662 nan 8.290 nan 0.000 0.616 129 D N 1.500 121.890 120.400 -0.017 0.000 2.346 129 D HA 0.590 5.229 4.640 -0.000 0.000 0.255 129 D C 1.115 177.430 176.300 0.025 0.000 1.276 129 D CA 0.590 54.595 54.000 0.008 0.000 0.941 129 D CB 0.656 41.446 40.800 -0.017 0.000 1.199 129 D HN 1.967 nan 8.370 nan 0.000 0.537 130 G N 2.620 111.442 108.800 0.037 0.000 2.574 130 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.295 130 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.295 130 G C 1.015 175.945 174.900 0.050 0.000 1.300 130 G CA 0.756 45.880 45.100 0.040 0.000 0.944 130 G HN 1.120 nan 8.290 nan 0.000 0.551 131 S N 0.489 116.227 115.700 0.065 0.000 2.595 131 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 131 S C 1.481 176.144 174.600 0.105 0.000 0.974 131 S CA 1.567 59.824 58.200 0.094 0.000 0.942 131 S CB -0.142 63.128 63.200 0.116 0.000 0.766 131 S HN 0.911 nan 8.310 nan 0.000 0.536 132 N N 1.450 120.198 118.700 0.080 0.000 2.129 132 N HA 0.074 4.814 4.740 -0.000 0.000 0.224 132 N C 0.211 175.783 175.510 0.103 0.000 1.039 132 N CA 0.581 53.678 53.050 0.079 0.000 1.101 132 N CB -0.147 38.365 38.487 0.042 0.000 1.401 132 N HN 0.247 nan 8.380 nan 0.000 0.582 133 Q N -0.489 119.367 119.800 0.095 0.000 2.204 133 Q HA 0.230 4.570 4.340 -0.000 0.000 0.254 133 Q C -0.840 175.273 176.000 0.189 0.000 0.981 133 Q CA -0.231 55.651 55.803 0.131 0.000 0.897 133 Q CB 1.279 30.081 28.738 0.106 0.000 1.273 133 Q HN 0.587 nan 8.270 nan 0.000 0.464 134 H N 1.099 120.230 119.070 0.101 0.000 2.803 134 H HA 0.196 4.752 4.556 -0.000 0.000 0.219 134 H C -2.154 173.252 175.328 0.131 0.000 1.379 134 H CA -1.782 54.340 56.048 0.123 0.000 1.415 134 H CB 0.512 30.352 29.762 0.132 0.000 1.943 134 H HN 0.281 nan 8.280 nan 0.000 0.569 135 P HA -0.153 nan 4.420 nan 0.000 0.215 135 P C 1.713 179.065 177.300 0.087 0.000 1.153 135 P CA 1.225 64.406 63.100 0.136 0.000 0.853 135 P CB 0.334 32.117 31.700 0.138 0.000 0.788 136 T N -0.875 113.748 114.554 0.114 0.000 2.759 136 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 136 T C 2.046 176.694 174.700 -0.087 0.000 1.042 136 T CA 1.829 63.958 62.100 0.047 0.000 1.140 136 T CB -0.478 68.521 68.868 0.218 0.000 0.864 136 T HN 0.043 nan 8.240 nan 0.000 0.455 137 Q N 0.479 120.105 119.800 -0.289 0.000 2.016 137 Q HA -0.071 4.268 4.340 -0.000 0.000 0.200 137 Q C 2.301 178.271 176.000 -0.049 0.000 0.978 137 Q CA 2.446 58.089 55.803 -0.266 0.000 0.833 137 Q CB -0.897 27.523 28.738 -0.530 0.000 0.895 137 Q HN 0.484 nan 8.270 nan 0.000 0.427 138 T N 1.314 115.862 114.554 -0.010 0.000 2.759 138 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 138 T C 1.716 176.465 174.700 0.083 0.000 1.042 138 T CA 1.438 63.571 62.100 0.055 0.000 1.140 138 T CB -0.297 68.613 68.868 0.071 0.000 0.864 138 T HN 0.228 nan 8.240 nan 0.000 0.455 139 L N 0.659 121.927 121.223 0.074 0.000 2.046 139 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 139 L C 2.469 179.413 176.870 0.124 0.000 1.077 139 L CA 1.157 56.054 54.840 0.095 0.000 0.747 139 L CB -0.688 41.409 42.059 0.063 0.000 0.896 139 L HN 0.350 nan 8.230 nan 0.000 0.432 140 L N -3.237 118.045 121.223 0.098 0.000 2.217 140 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 140 L C 1.766 178.771 176.870 0.226 0.000 1.107 140 L CA 1.462 56.395 54.840 0.155 0.000 0.783 140 L CB -0.695 41.412 42.059 0.080 0.000 0.919 140 L HN 0.020 nan 8.230 nan 0.000 0.442 141 D N 0.584 121.095 120.400 0.185 0.000 2.162 141 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 141 D C 2.377 178.773 176.300 0.161 0.000 0.967 141 D CA 1.350 55.475 54.000 0.210 0.000 0.840 141 D CB -0.108 40.824 40.800 0.219 0.000 0.972 141 D HN 0.391 nan 8.370 nan 0.000 0.482 142 L N -0.137 121.168 121.223 0.137 0.000 2.056 142 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 142 L C 2.365 179.301 176.870 0.111 0.000 1.078 142 L CA 0.789 55.684 54.840 0.092 0.000 0.749 142 L CB -0.364 41.757 42.059 0.103 0.000 0.901 142 L HN -0.031 nan 8.230 nan 0.000 0.433 143 F N 0.534 120.512 119.950 0.048 0.000 2.171 143 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 143 F C 2.412 178.252 175.800 0.067 0.000 1.090 143 F CA 1.834 59.866 58.000 0.053 0.000 1.293 143 F CB -0.200 38.850 39.000 0.084 0.000 1.013 143 F HN -0.053 nan 8.300 nan 0.000 0.486 144 T N 1.250 115.892 114.554 0.148 0.000 2.746 144 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 144 T C 2.060 176.737 174.700 -0.039 0.000 1.039 144 T CA 1.877 64.031 62.100 0.091 0.000 1.142 144 T CB -0.352 68.661 68.868 0.243 0.000 0.866 144 T HN 0.272 nan 8.240 nan 0.000 0.444 145 I N 0.737 121.293 120.570 -0.023 0.000 2.286 145 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 145 I C 2.846 178.872 176.117 -0.153 0.000 1.104 145 I CA 1.171 62.427 61.300 -0.073 0.000 1.397 145 I CB -0.388 37.585 38.000 -0.045 0.000 1.072 145 I HN 0.276 nan 8.210 nan 0.000 0.417 146 Q N 0.841 120.532 119.800 -0.183 0.000 2.046 146 Q HA -0.285 4.055 4.340 -0.000 0.000 0.200 146 Q C 2.273 178.107 176.000 -0.277 0.000 0.975 146 Q CA 1.705 57.374 55.803 -0.223 0.000 0.836 146 Q CB -0.023 28.594 28.738 -0.202 0.000 0.896 146 Q HN 0.475 nan 8.270 nan 0.000 0.428 147 Q N -0.450 119.110 119.800 -0.401 0.000 2.124 147 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 147 Q C 1.835 177.669 176.000 -0.278 0.000 0.977 147 Q CA 2.036 57.605 55.803 -0.391 0.000 0.850 147 Q CB 0.081 28.491 28.738 -0.548 0.000 0.901 147 Q HN 0.572 nan 8.270 nan 0.000 0.429 148 T N -2.645 111.740 114.554 -0.281 0.000 3.035 148 T HA 0.051 4.400 4.350 -0.000 0.000 0.259 148 T C 1.261 175.811 174.700 -0.250 0.000 1.078 148 T CA 0.550 62.451 62.100 -0.332 0.000 1.132 148 T CB 0.169 68.766 68.868 -0.451 0.000 0.900 148 T HN 0.101 nan 8.240 nan 0.000 0.480 149 E N 0.573 120.652 120.200 -0.203 0.000 2.498 149 E HA 0.298 4.648 4.350 -0.000 0.000 0.203 149 E C 1.769 178.282 176.600 -0.145 0.000 1.013 149 E CA 0.518 56.821 56.400 -0.162 0.000 0.927 149 E CB 0.257 29.875 29.700 -0.137 0.000 1.012 149 E HN 0.635 nan 8.360 nan 0.000 0.482 150 G N 2.727 111.433 108.800 -0.157 0.000 2.257 150 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 150 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 150 G C 0.507 175.335 174.900 -0.120 0.000 0.984 150 G CA 1.175 46.197 45.100 -0.130 0.000 0.626 150 G HN 0.392 nan 8.290 nan 0.000 0.540 151 R N -2.209 118.211 120.500 -0.134 0.000 2.764 151 R HA 0.754 5.094 4.340 -0.000 0.000 0.270 151 R C -0.307 175.876 176.300 -0.195 0.000 1.014 151 R CA -1.074 54.945 56.100 -0.134 0.000 0.904 151 R CB 0.583 30.828 30.300 -0.092 0.000 1.236 151 R HN 0.239 nan 8.270 nan 0.000 0.466 152 L N 0.284 121.341 121.223 -0.276 0.000 2.858 152 L HA 0.367 4.707 4.340 -0.000 0.000 0.251 152 L C -0.725 175.959 176.870 -0.310 0.000 1.149 152 L CA 0.520 55.077 54.840 -0.471 0.000 0.955 152 L CB 0.315 41.740 42.059 -1.056 0.000 1.289 152 L HN 0.644 nan 8.230 nan 0.000 0.542 153 D N -0.041 120.292 120.400 -0.110 0.000 2.181 153 D HA 0.228 4.867 4.640 -0.000 0.000 0.248 153 D C -0.198 176.097 176.300 -0.008 0.000 1.020 153 D CA -0.432 53.585 54.000 0.028 0.000 0.891 153 D CB 1.078 41.933 40.800 0.091 0.000 1.187 153 D HN -0.091 nan 8.370 nan 0.000 0.443 154 N N 0.401 119.112 118.700 0.019 0.000 2.681 154 N HA -0.185 4.555 4.740 -0.000 0.000 0.259 154 N C -1.345 174.171 175.510 0.010 0.000 1.066 154 N CA 0.395 53.455 53.050 0.016 0.000 0.717 154 N CB -0.891 37.607 38.487 0.019 0.000 0.885 154 N HN 0.322 nan 8.380 nan 0.000 0.547 155 L N -0.160 121.053 121.223 -0.016 0.000 2.279 155 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 155 L C -0.024 176.885 176.870 0.064 0.000 1.019 155 L CA -0.918 53.927 54.840 0.009 0.000 0.823 155 L CB 1.203 43.217 42.059 -0.075 0.000 1.358 155 L HN 0.172 nan 8.230 nan 0.000 0.432 156 H N 0.519 119.533 119.070 -0.094 0.000 2.673 156 H HA 0.522 5.077 4.556 -0.000 0.000 0.293 156 H C -1.114 174.224 175.328 0.016 0.000 1.065 156 H CA -0.622 55.435 56.048 0.016 0.000 1.236 156 H CB 1.203 31.062 29.762 0.162 0.000 1.389 156 H HN 0.066 nan 8.280 nan 0.000 0.481 157 V N 2.525 122.382 119.914 -0.095 0.000 2.384 157 V HA 0.657 4.777 4.120 -0.000 0.000 0.287 157 V C 0.282 176.458 176.094 0.136 0.000 1.020 157 V CA -0.876 61.396 62.300 -0.047 0.000 0.850 157 V CB 1.417 33.069 31.823 -0.285 0.000 0.987 157 V HN 0.876 nan 8.190 nan 0.000 0.436 158 A N 6.979 129.936 122.820 0.228 0.000 2.312 158 A HA 0.896 5.215 4.320 -0.000 0.000 0.326 158 A C -0.371 177.391 177.584 0.296 0.000 1.172 158 A CA -0.612 51.595 52.037 0.283 0.000 0.821 158 A CB 0.934 20.035 19.000 0.169 0.000 1.166 158 A HN 0.681 nan 8.150 nan 0.000 0.493 159 M N 3.178 123.002 119.600 0.374 0.000 2.114 159 M HA 0.383 4.863 4.480 -0.000 0.000 0.332 159 M C -1.052 175.463 176.300 0.358 0.000 1.014 159 M CA -0.346 55.201 55.300 0.412 0.000 0.956 159 M CB 0.768 33.697 32.600 0.548 0.000 1.551 159 M HN 0.326 nan 8.290 nan 0.000 0.427 160 V N 2.250 122.335 119.914 0.285 0.000 2.540 160 V HA 0.982 5.102 4.120 -0.000 0.000 0.302 160 V C 0.536 176.727 176.094 0.162 0.000 1.035 160 V CA -0.062 62.389 62.300 0.252 0.000 0.873 160 V CB 1.453 33.422 31.823 0.243 0.000 0.992 160 V HN 1.116 nan 8.190 nan 0.000 0.428 161 G N 4.526 113.387 108.800 0.102 0.000 2.250 161 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.189 161 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.189 161 G C -0.913 173.938 174.900 -0.081 0.000 1.298 161 G CA -0.098 44.996 45.100 -0.010 0.000 1.246 161 G HN 0.911 nan 8.290 nan 0.000 0.513 162 D N 1.268 121.653 120.400 -0.026 0.000 2.393 162 D HA 0.505 5.145 4.640 -0.000 0.000 0.232 162 D C 1.558 177.857 176.300 -0.002 0.000 1.192 162 D CA -0.315 53.684 54.000 -0.001 0.000 0.882 162 D CB 0.219 41.067 40.800 0.079 0.000 1.038 162 D HN 0.425 nan 8.370 nan 0.000 0.499 163 L N 3.150 124.350 121.223 -0.038 0.000 2.592 163 L HA 0.158 4.497 4.340 -0.000 0.000 0.227 163 L C 2.188 179.042 176.870 -0.026 0.000 1.127 163 L CA -0.064 54.745 54.840 -0.053 0.000 0.884 163 L CB -0.134 41.861 42.059 -0.108 0.000 1.065 163 L HN 0.413 nan 8.230 nan 0.000 0.457 164 K N 0.412 120.754 120.400 -0.096 0.000 2.044 164 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 164 K C 1.423 177.880 176.600 -0.238 0.000 1.049 164 K CA 1.398 57.519 56.287 -0.277 0.000 0.945 164 K CB 0.091 32.255 32.500 -0.560 0.000 0.724 164 K HN 0.153 nan 8.250 nan 0.000 0.440 165 Y N -0.254 120.065 120.300 0.031 0.000 2.458 165 Y HA 0.282 4.832 4.550 -0.000 0.000 0.256 165 Y C 0.878 176.717 175.900 -0.103 0.000 1.159 165 Y CA -0.226 57.887 58.100 0.021 0.000 1.261 165 Y CB 0.670 39.139 38.460 0.017 0.000 1.119 165 Y HN 0.019 nan 8.280 nan 0.000 0.524 166 G N 2.096 110.813 108.800 -0.138 0.000 2.563 166 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.295 166 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.295 166 G C 1.326 175.880 174.900 -0.577 0.000 0.874 166 G CA -0.324 44.624 45.100 -0.253 0.000 1.642 166 G HN 0.300 nan 8.290 nan 0.000 0.483 167 R N 1.802 122.161 120.500 -0.235 0.000 2.152 167 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 167 R C 2.001 178.288 176.300 -0.022 0.000 1.117 167 R CA 2.045 58.089 56.100 -0.094 0.000 0.981 167 R CB -0.674 29.672 30.300 0.076 0.000 0.870 167 R HN 0.532 nan 8.270 nan 0.000 0.451 168 T N -0.569 113.996 114.554 0.018 0.000 2.732 168 T HA -0.095 4.255 4.350 -0.000 0.000 0.261 168 T C 2.133 176.844 174.700 0.019 0.000 1.040 168 T CA 1.459 63.617 62.100 0.097 0.000 1.145 168 T CB -1.044 67.968 68.868 0.239 0.000 0.866 168 T HN 0.168 nan 8.240 nan 0.000 0.427 169 V N 0.466 120.369 119.914 -0.019 0.000 2.469 169 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 169 V C 2.477 178.561 176.094 -0.016 0.000 1.064 169 V CA 1.890 64.162 62.300 -0.045 0.000 1.066 169 V CB -1.401 30.431 31.823 0.015 0.000 0.667 169 V HN 0.432 nan 8.190 nan 0.000 0.461 170 H N 1.017 120.058 119.070 -0.049 0.000 2.423 170 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 170 H C 2.582 177.890 175.328 -0.033 0.000 1.075 170 H CA 1.619 57.619 56.048 -0.081 0.000 1.342 170 H CB -0.444 29.299 29.762 -0.032 0.000 1.395 170 H HN 0.562 nan 8.280 nan 0.000 0.530 171 S N -0.037 115.727 115.700 0.107 0.000 2.458 171 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 171 S C 2.087 176.724 174.600 0.061 0.000 1.019 171 S CA 0.172 58.426 58.200 0.090 0.000 0.937 171 S CB 0.067 63.327 63.200 0.100 0.000 0.788 171 S HN 0.155 nan 8.310 nan 0.000 0.511 172 L N 1.961 123.194 121.223 0.017 0.000 2.156 172 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 172 L C 2.095 179.012 176.870 0.078 0.000 1.095 172 L CA 1.586 56.429 54.840 0.006 0.000 0.770 172 L CB -0.964 40.987 42.059 -0.181 0.000 0.914 172 L HN 0.169 nan 8.230 nan 0.000 0.439 173 T N -0.171 114.399 114.554 0.028 0.000 2.821 173 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 173 T C 1.707 176.364 174.700 -0.072 0.000 1.046 173 T CA 1.539 63.588 62.100 -0.085 0.000 1.139 173 T CB -0.209 68.508 68.868 -0.252 0.000 0.871 173 T HN 0.637 nan 8.240 nan 0.000 0.454 174 Q N 1.179 120.970 119.800 -0.015 0.000 2.172 174 Q HA 0.088 4.428 4.340 -0.000 0.000 0.200 174 Q C 2.468 178.514 176.000 0.077 0.000 0.964 174 Q CA 1.290 57.103 55.803 0.016 0.000 0.855 174 Q CB -0.436 28.319 28.738 0.029 0.000 0.918 174 Q HN 0.470 nan 8.270 nan 0.000 0.444 175 A N 1.884 124.775 122.820 0.118 0.000 1.877 175 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 175 A C 2.210 179.973 177.584 0.297 0.000 1.186 175 A CA 1.152 53.298 52.037 0.182 0.000 0.620 175 A CB -0.714 18.396 19.000 0.184 0.000 0.822 175 A HN 0.382 nan 8.150 nan 0.000 0.443 176 L N -0.812 120.593 121.223 0.304 0.000 2.201 176 L HA -0.128 4.211 4.340 -0.000 0.000 0.212 176 L C 2.836 179.962 176.870 0.427 0.000 1.105 176 L CA 0.767 55.852 54.840 0.409 0.000 0.775 176 L CB -0.326 42.003 42.059 0.450 0.000 0.913 176 L HN 0.444 nan 8.230 nan 0.000 0.440 177 A N -0.410 122.584 122.820 0.290 0.000 2.209 177 A HA -0.140 4.180 4.320 -0.000 0.000 0.212 177 A C 2.158 179.821 177.584 0.131 0.000 1.158 177 A CA 1.029 53.182 52.037 0.194 0.000 0.742 177 A CB -0.222 18.811 19.000 0.056 0.000 0.790 177 A HN 0.319 nan 8.150 nan 0.000 0.472 178 K N -1.303 119.158 120.400 0.102 0.000 2.186 178 K HA 0.149 4.468 4.320 -0.000 0.000 0.202 178 K C -0.202 176.301 176.600 -0.163 0.000 1.052 178 K CA 0.321 56.562 56.287 -0.076 0.000 0.965 178 K CB -0.013 32.366 32.500 -0.202 0.000 0.746 178 K HN 0.487 nan 8.250 nan 0.000 0.457 179 F N 1.449 121.442 119.950 0.072 0.000 2.348 179 F HA 0.128 4.655 4.527 -0.000 0.000 0.308 179 F C 0.795 176.633 175.800 0.064 0.000 1.175 179 F CA -0.660 57.375 58.000 0.058 0.000 1.080 179 F CB 0.499 39.529 39.000 0.051 0.000 1.341 179 F HN -0.102 nan 8.300 nan 0.000 0.518 180 D N -1.022 119.521 120.400 0.239 0.000 2.374 180 D HA 0.391 5.031 4.640 -0.000 0.000 0.239 180 D C 0.546 176.911 176.300 0.109 0.000 0.991 180 D CA -0.061 54.025 54.000 0.143 0.000 0.960 180 D CB 1.590 42.449 40.800 0.098 0.000 1.284 180 D HN 0.741 nan 8.370 nan 0.000 0.512 181 G N 0.937 109.787 108.800 0.083 0.000 2.179 181 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 181 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 181 G C -0.021 174.893 174.900 0.022 0.000 1.010 181 G CA -0.182 44.949 45.100 0.051 0.000 0.736 181 G HN 0.438 nan 8.290 nan 0.000 0.513 182 N N 0.062 118.773 118.700 0.018 0.000 2.498 182 N HA 0.544 5.284 4.740 -0.000 0.000 0.287 182 N C 0.359 175.745 175.510 -0.206 0.000 1.097 182 N CA -0.165 52.809 53.050 -0.127 0.000 0.973 182 N CB 0.880 39.272 38.487 -0.158 0.000 1.153 182 N HN 0.363 nan 8.380 nan 0.000 0.472 183 R N 1.177 121.418 120.500 -0.431 0.000 2.494 183 R HA 0.440 4.780 4.340 -0.000 0.000 0.305 183 R C -0.867 174.942 176.300 -0.818 0.000 0.959 183 R CA -0.561 55.223 56.100 -0.526 0.000 0.864 183 R CB 1.178 31.049 30.300 -0.715 0.000 1.159 183 R HN 0.394 nan 8.270 nan 0.000 0.446 184 F N 2.358 121.946 119.950 -0.603 0.000 2.443 184 F HA 0.380 4.907 4.527 -0.000 0.000 0.335 184 F C -0.442 174.784 175.800 -0.956 0.000 1.104 184 F CA -0.546 57.041 58.000 -0.689 0.000 1.013 184 F CB 1.216 39.836 39.000 -0.634 0.000 1.136 184 F HN 0.367 nan 8.300 nan 0.000 0.470 185 Y N 3.238 123.379 120.300 -0.266 0.000 2.334 185 Y HA 0.485 5.035 4.550 -0.000 0.000 0.336 185 Y C -0.902 174.987 175.900 -0.019 0.000 0.960 185 Y CA -1.015 57.018 58.100 -0.112 0.000 1.164 185 Y CB 0.787 39.191 38.460 -0.093 0.000 1.155 185 Y HN 0.305 nan 8.280 nan 0.000 0.478 186 F N 4.243 124.450 119.950 0.428 0.000 2.420 186 F HA 0.609 5.136 4.527 -0.000 0.000 0.342 186 F C -0.503 175.481 175.800 0.306 0.000 1.113 186 F CA -1.678 56.495 58.000 0.289 0.000 1.059 186 F CB 1.047 40.154 39.000 0.179 0.000 1.128 186 F HN 0.226 nan 8.300 nan 0.000 0.475 187 I N 3.134 123.980 120.570 0.459 0.000 2.560 187 I HA 0.622 4.792 4.170 -0.000 0.000 0.278 187 I C -0.540 175.821 176.117 0.407 0.000 1.089 187 I CA -0.206 61.367 61.300 0.454 0.000 1.086 187 I CB 1.295 39.542 38.000 0.411 0.000 1.202 187 I HN 0.658 nan 8.210 nan 0.000 0.471 188 A N 6.586 129.550 122.820 0.240 0.000 2.539 188 A HA 0.998 5.318 4.320 -0.000 0.000 0.296 188 A C -2.880 174.547 177.584 -0.262 0.000 1.073 188 A CA -1.580 50.340 52.037 -0.195 0.000 0.700 188 A CB 1.602 20.541 19.000 -0.101 0.000 1.296 188 A HN 0.314 nan 8.150 nan 0.000 0.405 189 P HA 0.047 nan 4.420 nan 0.000 0.267 189 P C -0.212 177.056 177.300 -0.053 0.000 1.200 189 P CA 0.144 63.158 63.100 -0.145 0.000 0.772 189 P CB 0.586 32.186 31.700 -0.167 0.000 0.855 190 D N 2.261 122.671 120.400 0.016 0.000 2.228 190 D HA -0.176 4.464 4.640 -0.000 0.000 0.203 190 D C 1.798 178.091 176.300 -0.011 0.000 0.988 190 D CA 1.697 55.705 54.000 0.013 0.000 0.864 190 D CB -0.269 40.551 40.800 0.034 0.000 0.928 190 D HN 0.470 nan 8.370 nan 0.000 0.469 191 A N 0.607 123.424 122.820 -0.006 0.000 1.972 191 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 191 A C 1.925 179.505 177.584 -0.008 0.000 1.169 191 A CA 0.758 52.796 52.037 0.002 0.000 0.635 191 A CB -0.265 18.750 19.000 0.024 0.000 0.810 191 A HN 0.210 nan 8.150 nan 0.000 0.446 192 L N -0.188 121.010 121.223 -0.043 0.000 3.154 192 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 192 L C 0.580 177.388 176.870 -0.104 0.000 1.300 192 L CA -0.555 54.258 54.840 -0.046 0.000 1.028 192 L CB 0.343 42.388 42.059 -0.023 0.000 1.412 192 L HN 0.318 nan 8.230 nan 0.000 0.564 193 A N 0.444 123.192 122.820 -0.119 0.000 2.386 193 A HA 0.371 4.691 4.320 -0.000 0.000 0.248 193 A C 0.150 177.597 177.584 -0.229 0.000 1.082 193 A CA -0.433 51.518 52.037 -0.143 0.000 0.789 193 A CB 0.339 19.273 19.000 -0.110 0.000 1.025 193 A HN 0.310 nan 8.150 nan 0.000 0.490 194 M N 3.804 123.218 119.600 -0.311 0.000 2.356 194 M HA 0.182 4.662 4.480 -0.000 0.000 0.348 194 M C -1.864 174.120 176.300 -0.527 0.000 1.595 194 M CA -1.951 53.044 55.300 -0.508 0.000 1.095 194 M CB -0.271 31.779 32.600 -0.917 0.000 1.963 194 M HN 0.445 nan 8.290 nan 0.000 0.459 195 P HA -0.087 nan 4.420 nan 0.000 0.267 195 P C -0.021 176.958 177.300 -0.535 0.000 1.195 195 P CA 0.156 62.923 63.100 -0.554 0.000 0.773 195 P CB 0.456 31.704 31.700 -0.753 0.000 0.837 196 E N 1.522 121.533 120.200 -0.315 0.000 2.110 196 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 196 E C 1.942 178.419 176.600 -0.205 0.000 0.988 196 E CA 1.531 57.796 56.400 -0.225 0.000 0.804 196 E CB -0.883 28.760 29.700 -0.095 0.000 0.745 196 E HN 0.692 nan 8.360 nan 0.000 0.458 197 Y N -0.031 120.145 120.300 -0.206 0.000 2.207 197 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 197 Y C 2.076 177.847 175.900 -0.215 0.000 1.156 197 Y CA 0.910 58.901 58.100 -0.182 0.000 1.182 197 Y CB -0.516 37.842 38.460 -0.171 0.000 0.979 197 Y HN -0.108 nan 8.280 nan 0.000 0.521 198 I N 1.195 121.338 120.570 -0.713 0.000 2.142 198 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 198 I C 2.536 178.373 176.117 -0.466 0.000 1.078 198 I CA 1.489 62.413 61.300 -0.627 0.000 1.343 198 I CB -1.182 36.302 38.000 -0.860 0.000 1.046 198 I HN 0.413 nan 8.210 nan 0.000 0.405 199 L N 0.222 121.120 121.223 -0.541 0.000 2.079 199 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 199 L C 2.251 179.031 176.870 -0.150 0.000 1.081 199 L CA 1.218 55.746 54.840 -0.520 0.000 0.752 199 L CB -0.817 40.887 42.059 -0.592 0.000 0.896 199 L HN 0.230 nan 8.230 nan 0.000 0.433 200 D N 0.006 120.348 120.400 -0.097 0.000 2.088 200 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 200 D C 2.123 178.428 176.300 0.007 0.000 0.992 200 D CA 1.247 55.245 54.000 -0.003 0.000 0.831 200 D CB -0.344 40.456 40.800 -0.001 0.000 0.973 200 D HN 0.111 nan 8.370 nan 0.000 0.447 201 M N 0.703 120.287 119.600 -0.028 0.000 2.204 201 M HA -0.240 4.240 4.480 -0.000 0.000 0.255 201 M C 2.205 178.500 176.300 -0.008 0.000 1.073 201 M CA 1.583 56.869 55.300 -0.022 0.000 1.084 201 M CB -0.995 31.575 32.600 -0.050 0.000 1.289 201 M HN 0.068 nan 8.290 nan 0.000 0.419 202 L N -0.114 121.086 121.223 -0.039 0.000 1.989 202 L HA -0.279 4.061 4.340 -0.000 0.000 0.211 202 L C 2.324 179.289 176.870 0.160 0.000 1.071 202 L CA 1.844 56.705 54.840 0.035 0.000 0.749 202 L CB -1.102 40.933 42.059 -0.040 0.000 0.890 202 L HN 0.344 nan 8.230 nan 0.000 0.431 203 D N -0.337 120.201 120.400 0.230 0.000 2.117 203 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 203 D C 2.001 178.369 176.300 0.113 0.000 0.987 203 D CA 1.447 55.578 54.000 0.218 0.000 0.829 203 D CB -0.023 40.913 40.800 0.227 0.000 0.961 203 D HN 0.431 nan 8.370 nan 0.000 0.460 204 E N 0.938 121.188 120.200 0.082 0.000 2.038 204 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 204 E C 1.738 178.366 176.600 0.047 0.000 1.000 204 E CA 0.956 57.387 56.400 0.051 0.000 0.803 204 E CB 0.159 29.881 29.700 0.036 0.000 0.750 204 E HN -0.071 nan 8.360 nan 0.000 0.448 205 K N -0.346 120.085 120.400 0.051 0.000 2.522 205 K HA -0.015 4.305 4.320 -0.000 0.000 0.194 205 K C 0.336 176.973 176.600 0.061 0.000 1.026 205 K CA 0.691 57.007 56.287 0.048 0.000 1.119 205 K CB 0.029 32.554 32.500 0.043 0.000 0.856 205 K HN 0.392 nan 8.250 nan 0.000 0.513 206 G N 1.675 110.516 108.800 0.069 0.000 2.176 206 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 206 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 206 G C -0.019 174.928 174.900 0.079 0.000 1.024 206 G CA 0.154 45.291 45.100 0.062 0.000 0.755 206 G HN 0.316 nan 8.290 nan 0.000 0.507 207 I N 0.775 121.423 120.570 0.130 0.000 2.392 207 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 207 I C 0.831 177.055 176.117 0.179 0.000 0.985 207 I CA -0.592 60.809 61.300 0.168 0.000 1.221 207 I CB 1.909 40.041 38.000 0.220 0.000 1.366 207 I HN 0.266 nan 8.210 nan 0.000 0.467 208 A N 7.929 130.802 122.820 0.088 0.000 2.354 208 A HA 0.489 4.809 4.320 -0.000 0.000 0.281 208 A C -0.764 176.825 177.584 0.009 0.000 1.174 208 A CA -0.320 51.693 52.037 -0.039 0.000 0.828 208 A CB 0.096 19.030 19.000 -0.111 0.000 1.099 208 A HN 0.793 nan 8.150 nan 0.000 0.516 209 W N 1.350 122.594 121.300 -0.093 0.000 3.031 209 W HA 0.745 5.404 4.660 -0.000 0.000 0.337 209 W C -0.866 175.583 176.519 -0.117 0.000 1.187 209 W CA -0.637 56.591 57.345 -0.195 0.000 1.166 209 W CB 1.088 30.481 29.460 -0.112 0.000 1.437 209 W HN 0.999 nan 8.180 nan 0.000 0.551 210 S N 1.422 117.186 115.700 0.106 0.000 2.533 210 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 210 S C -1.410 173.393 174.600 0.339 0.000 1.143 210 S CA -0.859 57.433 58.200 0.153 0.000 0.891 210 S CB 1.715 64.988 63.200 0.122 0.000 1.105 210 S HN 0.338 nan 8.310 nan 0.000 0.468 211 L N 3.768 125.149 121.223 0.263 0.000 2.371 211 L HA 0.556 4.895 4.340 -0.000 0.000 0.272 211 L C 0.595 177.403 176.870 -0.103 0.000 1.124 211 L CA 0.473 55.467 54.840 0.258 0.000 0.816 211 L CB -0.301 41.913 42.059 0.257 0.000 1.129 211 L HN 0.799 nan 8.230 nan 0.000 0.448 212 H N 0.641 119.850 119.070 0.233 0.000 2.928 212 H HA 0.371 4.926 4.556 -0.000 0.000 0.371 212 H C 0.051 175.475 175.328 0.160 0.000 1.186 212 H CA -0.511 55.635 56.048 0.164 0.000 1.134 212 H CB 2.089 31.934 29.762 0.138 0.000 1.824 212 H HN 0.506 nan 8.280 nan 0.000 0.554 213 S N 0.188 116.002 115.700 0.190 0.000 2.483 213 S HA 0.113 4.582 4.470 -0.000 0.000 0.221 213 S C 0.220 174.842 174.600 0.038 0.000 1.030 213 S CA 0.062 58.339 58.200 0.129 0.000 0.925 213 S CB 0.463 63.707 63.200 0.074 0.000 0.795 213 S HN 0.419 nan 8.310 nan 0.000 0.511 214 S N 0.026 115.741 115.700 0.025 0.000 2.540 214 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 214 S C 0.824 175.395 174.600 -0.050 0.000 1.123 214 S CA -0.726 57.417 58.200 -0.095 0.000 0.907 214 S CB 1.562 64.707 63.200 -0.092 0.000 1.081 214 S HN 0.128 nan 8.310 nan 0.000 0.476 215 I N 1.499 122.013 120.570 -0.095 0.000 2.236 215 I HA -0.232 3.938 4.170 -0.000 0.000 0.249 215 I C 2.772 178.830 176.117 -0.099 0.000 1.102 215 I CA 1.289 62.548 61.300 -0.069 0.000 1.365 215 I CB -0.175 37.787 38.000 -0.064 0.000 1.051 215 I HN 0.752 nan 8.210 nan 0.000 0.420 216 E N 1.310 121.453 120.200 -0.095 0.000 2.086 216 E HA -0.289 4.061 4.350 -0.000 0.000 0.205 216 E C 1.962 178.510 176.600 -0.086 0.000 1.027 216 E CA 2.070 58.418 56.400 -0.087 0.000 0.830 216 E CB -0.121 29.531 29.700 -0.080 0.000 0.751 216 E HN 0.591 nan 8.360 nan 0.000 0.456 217 E N -0.381 119.779 120.200 -0.068 0.000 2.268 217 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 217 E C 2.057 178.544 176.600 -0.188 0.000 0.995 217 E CA 0.647 57.007 56.400 -0.067 0.000 0.836 217 E CB 0.101 29.825 29.700 0.039 0.000 0.763 217 E HN 0.049 nan 8.360 nan 0.000 0.491 218 V N 0.402 120.143 119.914 -0.287 0.000 2.500 218 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 218 V C 2.038 177.926 176.094 -0.342 0.000 1.039 218 V CA 1.122 63.124 62.300 -0.497 0.000 1.053 218 V CB -0.085 31.377 31.823 -0.602 0.000 0.695 218 V HN 0.277 nan 8.190 nan 0.000 0.463 219 M N 1.022 120.493 119.600 -0.215 0.000 2.164 219 M HA -0.309 4.170 4.480 -0.000 0.000 0.251 219 M C 1.893 178.118 176.300 -0.125 0.000 1.087 219 M CA 2.504 57.713 55.300 -0.152 0.000 1.071 219 M CB -0.743 31.791 32.600 -0.111 0.000 1.347 219 M HN 0.344 nan 8.290 nan 0.000 0.399 220 A N -1.230 121.521 122.820 -0.116 0.000 1.969 220 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 220 A C 2.064 179.604 177.584 -0.074 0.000 1.169 220 A CA 1.779 53.768 52.037 -0.079 0.000 0.635 220 A CB -0.541 18.421 19.000 -0.065 0.000 0.810 220 A HN 0.622 nan 8.150 nan 0.000 0.445 221 E N -0.479 119.665 120.200 -0.093 0.000 2.216 221 E HA 0.100 4.449 4.350 -0.000 0.000 0.192 221 E C 0.269 176.898 176.600 0.048 0.000 0.973 221 E CA 0.015 56.411 56.400 -0.007 0.000 0.851 221 E CB -0.135 29.585 29.700 0.034 0.000 0.804 221 E HN 0.292 nan 8.360 nan 0.000 0.477 222 V N 3.005 122.895 119.914 -0.040 0.000 2.763 222 V HA -0.090 4.030 4.120 -0.000 0.000 0.306 222 V C 1.125 177.232 176.094 0.022 0.000 1.059 222 V CA 0.748 63.060 62.300 0.019 0.000 1.138 222 V CB 0.945 32.721 31.823 -0.079 0.000 0.940 222 V HN 0.123 nan 8.190 nan 0.000 0.489 223 D N 2.447 122.886 120.400 0.065 0.000 2.652 223 D HA 0.203 4.843 4.640 -0.000 0.000 0.261 223 D C 0.205 176.519 176.300 0.023 0.000 1.024 223 D CA 0.695 54.706 54.000 0.018 0.000 0.958 223 D CB 0.512 41.318 40.800 0.009 0.000 1.113 223 D HN 0.228 nan 8.370 nan 0.000 0.471 224 I N 1.747 122.346 120.570 0.048 0.000 2.441 224 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 224 I C -0.536 175.652 176.117 0.118 0.000 0.994 224 I CA -0.783 60.564 61.300 0.078 0.000 1.144 224 I CB 2.075 40.116 38.000 0.069 0.000 1.314 224 I HN -0.092 nan 8.210 nan 0.000 0.445 225 L N 8.417 129.727 121.223 0.145 0.000 2.353 225 L HA 0.380 4.720 4.340 -0.000 0.000 0.270 225 L C -1.415 175.593 176.870 0.230 0.000 1.003 225 L CA -0.426 54.509 54.840 0.158 0.000 0.862 225 L CB 0.889 43.007 42.059 0.098 0.000 1.221 225 L HN 0.417 nan 8.230 nan 0.000 0.430 226 Y N 6.068 126.432 120.300 0.107 0.000 2.454 226 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 226 Y C -0.133 175.794 175.900 0.046 0.000 0.970 226 Y CA -0.622 57.535 58.100 0.095 0.000 1.204 226 Y CB 0.613 39.139 38.460 0.110 0.000 1.122 226 Y HN 0.509 nan 8.280 nan 0.000 0.514 227 M N 3.933 123.416 119.600 -0.194 0.000 2.291 227 M HA 0.295 4.775 4.480 -0.000 0.000 0.324 227 M C -0.135 175.792 176.300 -0.622 0.000 1.148 227 M CA -0.028 55.120 55.300 -0.253 0.000 1.104 227 M CB 1.295 33.794 32.600 -0.169 0.000 1.483 227 M HN 0.518 nan 8.290 nan 0.000 0.467 228 T N 1.654 115.977 114.554 -0.386 0.000 2.893 228 T HA 0.315 4.665 4.350 -0.000 0.000 0.293 228 T C -0.255 174.344 174.700 -0.169 0.000 1.027 228 T CA -0.721 61.174 62.100 -0.341 0.000 0.988 228 T CB 2.014 70.846 68.868 -0.061 0.000 1.043 228 T HN 0.516 nan 8.240 nan 0.000 0.461 229 R N 3.075 123.532 120.500 -0.073 0.000 2.458 229 R HA 0.181 4.521 4.340 -0.000 0.000 0.303 229 R C -0.652 175.696 176.300 0.081 0.000 1.013 229 R CA 0.091 56.257 56.100 0.110 0.000 1.026 229 R CB -0.023 30.369 30.300 0.154 0.000 0.948 229 R HN 0.382 nan 8.270 nan 0.000 0.417 230 V N 5.079 125.062 119.914 0.115 0.000 2.546 230 V HA 0.043 4.163 4.120 -0.000 0.000 0.284 230 V C -0.179 175.974 176.094 0.100 0.000 1.050 230 V CA -0.416 61.957 62.300 0.122 0.000 0.981 230 V CB 1.723 33.666 31.823 0.200 0.000 0.990 230 V HN 0.667 nan 8.190 nan 0.000 0.474 231 Q N 3.500 123.330 119.800 0.051 0.000 2.389 231 Q HA 0.195 4.535 4.340 -0.000 0.000 0.244 231 Q C 0.921 176.890 176.000 -0.051 0.000 1.056 231 Q CA -0.202 55.593 55.803 -0.013 0.000 0.908 231 Q CB 0.732 29.439 28.738 -0.052 0.000 1.273 231 Q HN 0.627 nan 8.270 nan 0.000 0.471 232 K N 2.171 122.485 120.400 -0.143 0.000 2.211 232 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 232 K C 0.277 176.727 176.600 -0.250 0.000 1.047 232 K CA 1.601 57.658 56.287 -0.383 0.000 0.935 232 K CB 0.403 32.550 32.500 -0.589 0.000 0.728 232 K HN 0.412 nan 8.250 nan 0.000 0.452 233 E N -0.580 119.524 120.200 -0.160 0.000 2.489 233 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 233 E C 1.105 177.646 176.600 -0.099 0.000 1.057 233 E CA 0.342 56.673 56.400 -0.116 0.000 0.866 233 E CB 0.197 29.838 29.700 -0.099 0.000 0.916 233 E HN 0.156 nan 8.360 nan 0.000 0.500 234 R N 0.262 120.704 120.500 -0.097 0.000 2.427 234 R HA 0.326 4.666 4.340 -0.000 0.000 0.262 234 R C -0.483 175.798 176.300 -0.032 0.000 0.943 234 R CA 0.180 56.214 56.100 -0.109 0.000 1.081 234 R CB 0.177 30.372 30.300 -0.174 0.000 1.166 234 R HN 0.047 nan 8.270 nan 0.000 0.534 235 L N -1.394 119.822 121.223 -0.012 0.000 2.403 235 L HA 0.379 4.719 4.340 -0.000 0.000 0.253 235 L C -1.015 175.863 176.870 0.015 0.000 1.045 235 L CA -1.462 53.397 54.840 0.032 0.000 0.845 235 L CB 1.764 43.877 42.059 0.091 0.000 1.447 235 L HN -0.027 nan 8.230 nan 0.000 0.411 236 D N 0.715 121.136 120.400 0.036 0.000 2.345 236 D HA 0.173 4.812 4.640 -0.000 0.000 0.247 236 D C -1.888 174.436 176.300 0.039 0.000 1.108 236 D CA -1.301 52.715 54.000 0.027 0.000 0.894 236 D CB 1.614 42.434 40.800 0.034 0.000 1.203 236 D HN 0.113 nan 8.370 nan 0.000 0.430 237 P HA -0.183 nan 4.420 nan 0.000 0.218 237 P C 0.794 178.142 177.300 0.080 0.000 1.152 237 P CA 1.487 64.601 63.100 0.024 0.000 0.857 237 P CB 0.159 31.862 31.700 0.004 0.000 0.787 238 S N -1.220 114.521 115.700 0.068 0.000 2.446 238 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 238 S C 1.889 176.544 174.600 0.091 0.000 1.016 238 S CA 0.563 58.808 58.200 0.074 0.000 0.943 238 S CB -0.526 62.704 63.200 0.050 0.000 0.786 238 S HN 0.321 nan 8.310 nan 0.000 0.508 239 E N 0.596 120.854 120.200 0.096 0.000 2.072 239 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 239 E C 1.832 178.528 176.600 0.160 0.000 0.982 239 E CA 0.715 57.178 56.400 0.105 0.000 0.803 239 E CB -0.200 29.551 29.700 0.085 0.000 0.755 239 E HN 0.642 nan 8.360 nan 0.000 0.453 240 Y N 0.976 121.295 120.300 0.032 0.000 2.070 240 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 240 Y C 2.152 178.084 175.900 0.055 0.000 1.148 240 Y CA 2.252 60.376 58.100 0.039 0.000 1.125 240 Y CB -0.580 37.898 38.460 0.030 0.000 0.975 240 Y HN 0.105 nan 8.280 nan 0.000 0.492 241 A N 0.564 123.559 122.820 0.291 0.000 1.908 241 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 241 A C 1.177 178.788 177.584 0.045 0.000 1.181 241 A CA 1.356 53.471 52.037 0.131 0.000 0.627 241 A CB -0.862 18.244 19.000 0.177 0.000 0.818 241 A HN 0.529 nan 8.150 nan 0.000 0.445 242 N N -0.066 118.675 118.700 0.068 0.000 2.405 242 N HA 0.342 5.082 4.740 -0.000 0.000 0.260 242 N C 0.291 175.829 175.510 0.046 0.000 1.152 242 N CA 0.250 53.329 53.050 0.049 0.000 0.948 242 N CB 1.477 39.997 38.487 0.054 0.000 1.111 242 N HN 0.096 nan 8.380 nan 0.000 0.485 243 V N 3.274 123.209 119.914 0.034 0.000 4.508 243 V HA 0.336 4.456 4.120 -0.000 0.000 0.169 243 V C 1.164 177.280 176.094 0.036 0.000 1.084 243 V CA 0.267 62.602 62.300 0.058 0.000 1.371 243 V CB 0.289 32.160 31.823 0.081 0.000 1.878 243 V HN 0.634 nan 8.190 nan 0.000 0.506 244 K N -2.119 118.288 120.400 0.011 0.000 2.782 244 K HA 0.366 4.686 4.320 -0.000 0.000 0.227 244 K C 0.704 177.291 176.600 -0.021 0.000 2.633 244 K CA 0.658 56.944 56.287 -0.000 0.000 1.469 244 K CB 0.042 32.543 32.500 0.001 0.000 2.888 244 K HN 0.375 nan 8.250 nan 0.000 0.432 245 A N 0.733 123.527 122.820 -0.043 0.000 3.804 245 A HA 0.645 4.965 4.320 -0.000 0.000 0.174 245 A C -0.193 177.341 177.584 -0.083 0.000 1.510 245 A CA 0.226 52.218 52.037 -0.076 0.000 1.542 245 A CB 0.641 19.573 19.000 -0.113 0.000 1.611 245 A HN 0.220 nan 8.150 nan 0.000 0.626 246 Q N -3.319 116.394 119.800 -0.145 0.000 2.776 246 Q HA 0.413 4.753 4.340 -0.000 0.000 0.347 246 Q C -1.835 174.000 176.000 -0.275 0.000 0.749 246 Q CA -0.334 55.410 55.803 -0.097 0.000 0.866 246 Q CB 0.810 29.505 28.738 -0.072 0.000 1.270 246 Q HN 0.548 nan 8.270 nan 0.000 0.512 247 F N 1.151 121.063 119.950 -0.062 0.000 2.841 247 F HA 0.269 4.796 4.527 -0.000 0.000 0.358 247 F C 0.308 176.092 175.800 -0.027 0.000 1.261 247 F CA -0.393 57.591 58.000 -0.026 0.000 1.233 247 F CB 1.224 40.219 39.000 -0.009 0.000 1.008 247 F HN 0.098 nan 8.300 nan 0.000 0.507 248 V N -0.332 119.593 119.914 0.019 0.000 2.612 248 V HA 0.651 4.770 4.120 -0.000 0.000 0.301 248 V C -0.701 175.392 176.094 -0.001 0.000 1.046 248 V CA -1.076 61.237 62.300 0.022 0.000 0.946 248 V CB 2.175 33.998 31.823 -0.000 0.000 1.003 248 V HN 0.139 nan 8.190 nan 0.000 0.459 249 L N 4.814 126.047 121.223 0.017 0.000 2.296 249 L HA 0.707 5.047 4.340 -0.000 0.000 0.286 249 L C 0.052 176.933 176.870 0.018 0.000 1.023 249 L CA -0.048 54.800 54.840 0.013 0.000 0.812 249 L CB 1.020 43.100 42.059 0.036 0.000 1.223 249 L HN 0.845 nan 8.230 nan 0.000 0.421 250 R N 3.508 124.012 120.500 0.007 0.000 2.807 250 R HA 0.615 4.954 4.340 -0.000 0.000 0.276 250 R C 0.769 177.084 176.300 0.026 0.000 0.979 250 R CA -0.307 55.804 56.100 0.019 0.000 0.928 250 R CB 1.619 31.918 30.300 -0.001 0.000 1.191 250 R HN 0.777 nan 8.270 nan 0.000 0.471 251 A N 1.253 124.110 122.820 0.061 0.000 1.958 251 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 251 A C 2.042 179.692 177.584 0.110 0.000 1.178 251 A CA 2.459 54.562 52.037 0.110 0.000 0.642 251 A CB -0.781 18.304 19.000 0.142 0.000 0.816 251 A HN 0.878 nan 8.150 nan 0.000 0.453 252 S N 0.829 116.504 115.700 -0.042 0.000 2.372 252 S HA -0.285 4.184 4.470 -0.000 0.000 0.227 252 S C 1.436 175.812 174.600 -0.373 0.000 1.044 252 S CA 1.636 59.617 58.200 -0.366 0.000 1.050 252 S CB -0.855 62.205 63.200 -0.234 0.000 0.901 252 S HN 0.625 nan 8.310 nan 0.000 0.447 253 D N 1.988 122.302 120.400 -0.143 0.000 2.182 253 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 253 D C 1.751 178.024 176.300 -0.046 0.000 0.986 253 D CA 0.913 54.855 54.000 -0.098 0.000 0.847 253 D CB -0.379 40.378 40.800 -0.070 0.000 0.942 253 D HN 0.438 nan 8.370 nan 0.000 0.467 254 L N 0.449 121.684 121.223 0.021 0.000 2.610 254 L HA -0.048 4.291 4.340 -0.000 0.000 0.232 254 L C 1.743 178.690 176.870 0.129 0.000 1.149 254 L CA 0.195 55.030 54.840 -0.008 0.000 0.872 254 L CB -0.340 41.682 42.059 -0.062 0.000 0.992 254 L HN -0.024 nan 8.230 nan 0.000 0.447 255 H N -0.643 118.405 119.070 -0.037 0.000 2.457 255 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 255 H C 1.857 177.177 175.328 -0.013 0.000 1.092 255 H CA 1.019 57.063 56.048 -0.006 0.000 1.309 255 H CB -0.183 29.577 29.762 -0.003 0.000 1.382 255 H HN 0.341 nan 8.280 nan 0.000 0.535 256 N N 0.146 118.895 118.700 0.083 0.000 2.336 256 N HA 0.155 4.894 4.740 -0.000 0.000 0.189 256 N C 0.019 175.525 175.510 -0.007 0.000 1.113 256 N CA -0.091 52.974 53.050 0.025 0.000 0.858 256 N CB 0.358 38.844 38.487 -0.002 0.000 0.970 256 N HN 0.182 nan 8.380 nan 0.000 0.471 257 A N 1.259 124.062 122.820 -0.028 0.000 2.386 257 A HA 0.204 4.524 4.320 -0.000 0.000 0.248 257 A C 0.189 177.800 177.584 0.045 0.000 1.082 257 A CA -0.088 51.909 52.037 -0.066 0.000 0.789 257 A CB 0.470 19.282 19.000 -0.315 0.000 1.025 257 A HN 0.194 nan 8.150 nan 0.000 0.490 258 K N 0.847 121.271 120.400 0.039 0.000 2.319 258 K HA 0.292 4.612 4.320 -0.000 0.000 0.265 258 K C 1.372 178.038 176.600 0.108 0.000 1.000 258 K CA 0.381 56.694 56.287 0.044 0.000 0.943 258 K CB 0.530 33.024 32.500 -0.009 0.000 0.950 258 K HN 0.727 nan 8.250 nan 0.000 0.485 259 A N 2.574 125.407 122.820 0.023 0.000 1.940 259 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 259 A C 1.680 179.222 177.584 -0.070 0.000 1.176 259 A CA 1.949 53.963 52.037 -0.039 0.000 0.631 259 A CB -0.690 18.268 19.000 -0.071 0.000 0.814 259 A HN 0.961 nan 8.150 nan 0.000 0.446 260 N N -0.907 117.757 118.700 -0.059 0.000 2.512 260 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 260 N C 0.853 176.330 175.510 -0.057 0.000 1.073 260 N CA 0.337 53.331 53.050 -0.094 0.000 0.911 260 N CB -0.303 38.125 38.487 -0.099 0.000 0.964 260 N HN 0.430 nan 8.380 nan 0.000 0.447 261 M N 1.901 121.532 119.600 0.053 0.000 2.239 261 M HA 0.070 4.550 4.480 -0.000 0.000 0.348 261 M C -0.731 175.672 176.300 0.171 0.000 1.239 261 M CA 0.415 55.773 55.300 0.098 0.000 1.114 261 M CB 0.637 33.289 32.600 0.087 0.000 1.641 261 M HN -0.037 nan 8.290 nan 0.000 0.453 262 K N 4.096 124.542 120.400 0.077 0.000 2.385 262 K HA 0.613 4.933 4.320 -0.000 0.000 0.248 262 K C -1.325 175.368 176.600 0.155 0.000 0.955 262 K CA -0.786 55.567 56.287 0.111 0.000 0.816 262 K CB 1.737 34.237 32.500 0.000 0.000 1.250 262 K HN 0.515 nan 8.250 nan 0.000 0.434 263 V N 2.782 122.825 119.914 0.215 0.000 2.398 263 V HA 0.385 4.504 4.120 -0.000 0.000 0.286 263 V C -0.602 175.675 176.094 0.305 0.000 1.026 263 V CA -0.885 61.560 62.300 0.242 0.000 0.868 263 V CB 1.136 33.133 31.823 0.290 0.000 0.982 263 V HN 0.472 nan 8.190 nan 0.000 0.443 264 L N 4.768 126.138 121.223 0.245 0.000 2.365 264 L HA 0.682 5.022 4.340 -0.000 0.000 0.273 264 L C -0.509 176.329 176.870 -0.054 0.000 1.000 264 L CA -0.253 54.698 54.840 0.186 0.000 0.819 264 L CB 1.740 43.949 42.059 0.250 0.000 1.284 264 L HN 0.676 nan 8.230 nan 0.000 0.418 265 H N 4.214 123.187 119.070 -0.161 0.000 2.947 265 H HA 0.377 4.933 4.556 -0.000 0.000 0.354 265 H C -2.415 172.770 175.328 -0.240 0.000 1.085 265 H CA -1.625 54.217 56.048 -0.343 0.000 1.253 265 H CB 3.118 32.694 29.762 -0.310 0.000 1.757 265 H HN 0.324 nan 8.280 nan 0.000 0.523 266 P HA -0.036 nan 4.420 nan 0.000 0.228 266 P C -0.027 177.397 177.300 0.208 0.000 1.151 266 P CA 0.324 63.512 63.100 0.146 0.000 0.770 266 P CB 0.719 32.496 31.700 0.128 0.000 0.786 267 L N -2.916 118.471 121.223 0.272 0.000 0.786 267 L HA -0.163 4.177 4.340 -0.000 0.000 0.360 267 L C -2.296 174.620 176.870 0.077 0.000 1.005 267 L CA -0.643 54.184 54.840 -0.022 0.000 1.217 267 L CB -1.924 40.125 42.059 -0.016 0.000 0.052 267 L HN 0.014 nan 8.230 nan 0.000 0.160 268 P HA 0.216 nan 4.420 nan 0.000 0.275 268 P C -0.885 176.342 177.300 -0.122 0.000 1.227 268 P CA -0.364 62.720 63.100 -0.026 0.000 0.781 268 P CB 0.826 32.535 31.700 0.015 0.000 0.906 269 R N 3.281 123.603 120.500 -0.297 0.000 2.393 269 R HA 0.432 4.772 4.340 -0.000 0.000 0.310 269 R C -0.951 175.270 176.300 -0.132 0.000 0.968 269 R CA -0.340 55.502 56.100 -0.430 0.000 0.867 269 R CB 0.853 30.710 30.300 -0.738 0.000 1.124 269 R HN 0.290 nan 8.270 nan 0.000 0.450 270 V N 3.145 123.040 119.914 -0.032 0.000 4.508 270 V HA -0.029 4.090 4.120 -0.000 0.000 0.169 270 V C 1.617 177.733 176.094 0.035 0.000 1.084 270 V CA 0.931 63.237 62.300 0.010 0.000 1.371 270 V CB -0.032 31.813 31.823 0.036 0.000 1.878 270 V HN 0.913 nan 8.190 nan 0.000 0.506 271 D N 0.839 121.293 120.400 0.090 0.000 2.317 271 D HA -0.157 4.483 4.640 -0.000 0.000 0.211 271 D C 1.375 177.715 176.300 0.067 0.000 0.966 271 D CA 1.270 55.331 54.000 0.102 0.000 0.876 271 D CB 0.023 40.942 40.800 0.198 0.000 0.927 271 D HN 0.655 nan 8.370 nan 0.000 0.519 272 E N 1.107 121.348 120.200 0.069 0.000 2.474 272 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 272 E C 0.760 177.380 176.600 0.034 0.000 1.041 272 E CA -0.073 56.368 56.400 0.069 0.000 0.874 272 E CB 0.380 30.150 29.700 0.116 0.000 0.914 272 E HN 0.402 nan 8.360 nan 0.000 0.498 273 I N 1.598 122.158 120.570 -0.017 0.000 2.529 273 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 273 I C -0.656 175.446 176.117 -0.024 0.000 1.088 273 I CA -1.098 60.176 61.300 -0.044 0.000 1.062 273 I CB 1.946 39.822 38.000 -0.208 0.000 1.218 273 I HN -0.055 nan 8.210 nan 0.000 0.442 274 A N 3.849 126.680 122.820 0.020 0.000 2.491 274 A HA 0.165 4.485 4.320 -0.000 0.000 0.261 274 A C 1.417 179.043 177.584 0.071 0.000 1.101 274 A CA 0.188 52.248 52.037 0.038 0.000 0.772 274 A CB 0.158 19.181 19.000 0.038 0.000 1.043 274 A HN 0.834 nan 8.150 nan 0.000 0.501 275 T N 1.606 116.205 114.554 0.075 0.000 2.903 275 T HA -0.237 4.113 4.350 -0.000 0.000 0.263 275 T C 1.325 176.092 174.700 0.112 0.000 1.100 275 T CA 2.424 64.589 62.100 0.107 0.000 1.135 275 T CB -0.530 68.386 68.868 0.080 0.000 0.807 275 T HN 0.963 nan 8.240 nan 0.000 0.542 276 D N 0.107 120.563 120.400 0.094 0.000 2.317 276 D HA -0.008 4.632 4.640 -0.000 0.000 0.211 276 D C 1.780 178.151 176.300 0.118 0.000 0.966 276 D CA 0.277 54.333 54.000 0.094 0.000 0.876 276 D CB -0.666 40.180 40.800 0.077 0.000 0.927 276 D HN 0.337 nan 8.370 nan 0.000 0.519 277 V N 1.153 121.152 119.914 0.142 0.000 2.667 277 V HA -0.166 3.953 4.120 -0.000 0.000 0.252 277 V C 1.305 177.516 176.094 0.194 0.000 1.065 277 V CA 1.663 64.070 62.300 0.179 0.000 1.083 277 V CB -0.469 31.480 31.823 0.209 0.000 0.692 277 V HN 0.069 nan 8.190 nan 0.000 0.468 278 D N 0.091 120.612 120.400 0.201 0.000 2.264 278 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 278 D C 1.899 178.260 176.300 0.100 0.000 0.966 278 D CA 0.714 54.817 54.000 0.172 0.000 0.864 278 D CB -0.127 40.807 40.800 0.223 0.000 0.933 278 D HN 0.331 nan 8.370 nan 0.000 0.499 279 K N 0.034 120.494 120.400 0.101 0.000 2.404 279 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 279 K C 0.433 177.076 176.600 0.072 0.000 1.023 279 K CA 0.123 56.455 56.287 0.074 0.000 1.094 279 K CB -0.023 32.519 32.500 0.070 0.000 0.841 279 K HN 0.057 nan 8.250 nan 0.000 0.523 280 T N 3.551 118.165 114.554 0.099 0.000 2.910 280 T HA 0.099 4.449 4.350 -0.000 0.000 0.293 280 T C -1.555 173.200 174.700 0.091 0.000 1.015 280 T CA -1.242 60.930 62.100 0.120 0.000 1.094 280 T CB 1.414 70.400 68.868 0.197 0.000 0.968 280 T HN -0.004 nan 8.240 nan 0.000 0.521 281 P HA -0.115 nan 4.420 nan 0.000 0.226 281 P C 0.576 177.889 177.300 0.022 0.000 1.146 281 P CA 1.276 64.365 63.100 -0.018 0.000 0.773 281 P CB 0.091 31.694 31.700 -0.161 0.000 0.772 282 H N 0.100 119.233 119.070 0.105 0.000 2.465 282 H HA 0.288 4.844 4.556 -0.000 0.000 0.289 282 H C 1.125 176.546 175.328 0.156 0.000 1.022 282 H CA 0.293 56.404 56.048 0.105 0.000 1.340 282 H CB -0.305 29.503 29.762 0.077 0.000 1.437 282 H HN 0.098 nan 8.280 nan 0.000 0.539 283 A N 0.425 123.370 122.820 0.207 0.000 2.520 283 A HA -0.060 4.260 4.320 -0.000 0.000 0.245 283 A C 0.083 177.567 177.584 -0.167 0.000 1.072 283 A CA 0.276 52.267 52.037 -0.078 0.000 0.761 283 A CB -0.130 18.765 19.000 -0.176 0.000 1.004 283 A HN 0.776 nan 8.150 nan 0.000 0.499 284 W N 3.111 124.065 121.300 -0.576 0.000 1.231 284 W HA 0.041 4.700 4.660 -0.000 0.000 0.192 284 W C 0.315 176.620 176.519 -0.357 0.000 0.744 284 W CA 0.109 57.244 57.345 -0.351 0.000 0.890 284 W CB 0.046 29.431 29.460 -0.124 0.000 0.865 284 W HN 1.070 nan 8.180 nan 0.000 0.440 285 Y N -1.570 118.619 120.300 -0.186 0.000 2.242 285 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 285 Y C 1.891 177.520 175.900 -0.452 0.000 1.137 285 Y CA 0.985 58.918 58.100 -0.279 0.000 1.181 285 Y CB -1.688 36.576 38.460 -0.326 0.000 0.989 285 Y HN -0.259 nan 8.280 nan 0.000 0.527 286 F N 1.016 120.879 119.950 -0.146 0.000 2.134 286 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 286 F C 2.334 178.027 175.800 -0.179 0.000 1.097 286 F CA 1.170 59.097 58.000 -0.121 0.000 1.264 286 F CB -1.106 37.800 39.000 -0.156 0.000 1.001 286 F HN 0.102 nan 8.300 nan 0.000 0.479 287 Q N -0.176 119.442 119.800 -0.303 0.000 2.119 287 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 287 Q C 2.243 178.227 176.000 -0.027 0.000 0.972 287 Q CA 1.572 57.187 55.803 -0.315 0.000 0.847 287 Q CB -0.465 27.682 28.738 -0.985 0.000 0.903 287 Q HN 0.507 nan 8.270 nan 0.000 0.433 288 Q N 0.347 120.169 119.800 0.036 0.000 2.045 288 Q HA -0.255 4.084 4.340 -0.000 0.000 0.206 288 Q C 1.983 178.069 176.000 0.144 0.000 0.991 288 Q CA 1.770 57.682 55.803 0.182 0.000 0.851 288 Q CB -0.310 28.541 28.738 0.189 0.000 0.911 288 Q HN 0.431 nan 8.270 nan 0.000 0.418 289 A N 0.273 123.152 122.820 0.099 0.000 1.986 289 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 289 A C 2.199 179.812 177.584 0.049 0.000 1.171 289 A CA 1.727 53.819 52.037 0.091 0.000 0.640 289 A CB -1.169 17.911 19.000 0.133 0.000 0.811 289 A HN 0.649 nan 8.150 nan 0.000 0.451 290 G N -0.731 108.103 108.800 0.057 0.000 2.421 290 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 290 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 290 G C 1.373 176.269 174.900 -0.007 0.000 1.143 290 G CA 0.829 45.938 45.100 0.014 0.000 0.784 290 G HN 0.700 nan 8.290 nan 0.000 0.541 291 N N 0.502 119.296 118.700 0.155 0.000 2.396 291 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 291 N C 2.378 177.912 175.510 0.041 0.000 1.028 291 N CA 0.340 53.559 53.050 0.282 0.000 0.893 291 N CB -0.066 38.717 38.487 0.492 0.000 0.967 291 N HN 0.321 nan 8.380 nan 0.000 0.440 292 G N 1.871 110.659 108.800 -0.021 0.000 2.550 292 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 292 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 292 G C 1.370 176.115 174.900 -0.258 0.000 1.113 292 G CA 0.586 45.614 45.100 -0.119 0.000 0.748 292 G HN 0.183 nan 8.290 nan 0.000 0.585 293 I N 0.128 120.461 120.570 -0.395 0.000 2.252 293 I HA 0.003 4.173 4.170 -0.000 0.000 0.245 293 I C 2.470 178.284 176.117 -0.505 0.000 1.102 293 I CA 0.702 61.687 61.300 -0.524 0.000 1.385 293 I CB -1.186 36.353 38.000 -0.770 0.000 1.064 293 I HN 0.119 nan 8.210 nan 0.000 0.414 294 F N 1.048 120.902 119.950 -0.160 0.000 2.234 294 F HA 0.070 4.597 4.527 -0.000 0.000 0.296 294 F C 2.577 178.184 175.800 -0.321 0.000 1.089 294 F CA 0.868 58.722 58.000 -0.244 0.000 1.343 294 F CB -1.329 37.476 39.000 -0.325 0.000 1.040 294 F HN -0.022 nan 8.300 nan 0.000 0.498 295 A N -0.162 122.528 122.820 -0.216 0.000 1.969 295 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 295 A C 2.204 179.696 177.584 -0.154 0.000 1.169 295 A CA 1.346 53.262 52.037 -0.201 0.000 0.635 295 A CB -0.536 18.380 19.000 -0.140 0.000 0.810 295 A HN 0.217 nan 8.150 nan 0.000 0.445 296 R N -0.703 119.661 120.500 -0.226 0.000 2.119 296 R HA 0.037 4.377 4.340 -0.000 0.000 0.222 296 R C 2.277 178.486 176.300 -0.152 0.000 1.088 296 R CA 1.407 57.313 56.100 -0.324 0.000 0.984 296 R CB -0.364 29.581 30.300 -0.591 0.000 0.884 296 R HN 0.694 nan 8.270 nan 0.000 0.447 297 Q N -0.778 118.956 119.800 -0.110 0.000 2.046 297 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 297 Q C 1.989 177.993 176.000 0.006 0.000 0.975 297 Q CA 1.697 57.483 55.803 -0.028 0.000 0.836 297 Q CB -0.160 28.575 28.738 -0.005 0.000 0.896 297 Q HN 0.407 nan 8.270 nan 0.000 0.428 298 A N 0.638 123.450 122.820 -0.014 0.000 1.903 298 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 298 A C 1.959 179.561 177.584 0.029 0.000 1.191 298 A CA 1.481 53.519 52.037 0.002 0.000 0.638 298 A CB -0.907 18.073 19.000 -0.033 0.000 0.823 298 A HN 0.375 nan 8.150 nan 0.000 0.451 299 L N -0.421 120.819 121.223 0.029 0.000 1.971 299 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 299 L C 2.590 179.512 176.870 0.086 0.000 1.072 299 L CA 1.996 56.876 54.840 0.066 0.000 0.758 299 L CB -0.874 41.236 42.059 0.086 0.000 0.889 299 L HN 0.463 nan 8.230 nan 0.000 0.433 300 L N -1.302 119.982 121.223 0.102 0.000 2.042 300 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 300 L C 2.616 179.534 176.870 0.079 0.000 1.076 300 L CA 1.319 56.219 54.840 0.100 0.000 0.749 300 L CB -0.964 41.162 42.059 0.112 0.000 0.893 300 L HN 0.347 nan 8.230 nan 0.000 0.432 301 A N 0.300 123.162 122.820 0.069 0.000 1.865 301 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 301 A C 2.266 179.903 177.584 0.088 0.000 1.191 301 A CA 1.708 53.786 52.037 0.069 0.000 0.623 301 A CB -0.823 18.209 19.000 0.053 0.000 0.826 301 A HN 0.363 nan 8.150 nan 0.000 0.444 302 L N -0.708 120.566 121.223 0.085 0.000 2.093 302 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 302 L C 2.457 179.409 176.870 0.137 0.000 1.085 302 L CA 0.853 55.756 54.840 0.105 0.000 0.755 302 L CB -0.393 41.716 42.059 0.083 0.000 0.904 302 L HN 0.249 nan 8.230 nan 0.000 0.435 303 V N -0.240 119.727 119.914 0.088 0.000 2.548 303 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 303 V C 1.999 178.090 176.094 -0.004 0.000 1.055 303 V CA 1.325 63.638 62.300 0.021 0.000 1.065 303 V CB -0.076 31.750 31.823 0.006 0.000 0.681 303 V HN 0.367 nan 8.190 nan 0.000 0.462 304 L N -0.504 120.775 121.223 0.093 0.000 2.585 304 L HA 0.244 4.584 4.340 -0.000 0.000 0.226 304 L C 0.234 177.292 176.870 0.313 0.000 1.113 304 L CA 0.329 55.249 54.840 0.132 0.000 0.876 304 L CB -0.069 42.040 42.059 0.084 0.000 1.072 304 L HN 0.378 nan 8.230 nan 0.000 0.468 305 N N 0.452 119.344 118.700 0.319 0.000 2.483 305 N HA 0.194 4.934 4.740 -0.000 0.000 0.267 305 N C 0.314 175.824 175.510 -0.000 0.000 0.998 305 N CA -0.603 52.550 53.050 0.171 0.000 0.918 305 N CB 1.949 40.482 38.487 0.078 0.000 1.215 305 N HN -0.058 nan 8.380 nan 0.000 0.500 306 R N 1.213 121.435 120.500 -0.462 0.000 2.191 306 R HA -0.156 4.183 4.340 -0.000 0.000 0.248 306 R C -0.316 175.789 176.300 -0.325 0.000 1.127 306 R CA 1.748 57.370 56.100 -0.796 0.000 0.943 306 R CB -0.280 29.633 30.300 -0.644 0.000 0.891 306 R HN 0.675 nan 8.270 nan 0.000 0.439 307 D N 0.071 120.362 120.400 -0.182 0.000 2.389 307 D HA 0.201 4.841 4.640 -0.000 0.000 0.256 307 D C -0.603 175.666 176.300 -0.052 0.000 1.239 307 D CA -0.249 53.695 54.000 -0.094 0.000 0.925 307 D CB 1.143 41.892 40.800 -0.085 0.000 1.145 307 D HN 0.004 nan 8.370 nan 0.000 0.542 308 L N 1.504 122.715 121.223 -0.020 0.000 2.313 308 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 308 L C 0.256 177.127 176.870 0.001 0.000 1.092 308 L CA -0.784 54.057 54.840 0.001 0.000 0.831 308 L CB 1.173 43.244 42.059 0.021 0.000 1.159 308 L HN 0.155 nan 8.230 nan 0.000 0.442 309 V N 3.805 123.719 119.914 0.001 0.000 2.334 309 V HA 0.676 4.796 4.120 -0.000 0.000 0.267 309 V C -0.204 175.894 176.094 0.007 0.000 1.040 309 V CA -0.538 61.763 62.300 0.002 0.000 0.866 309 V CB 0.383 32.205 31.823 -0.002 0.000 1.019 309 V HN 0.652 nan 8.190 nan 0.000 0.468 310 L N 0.000 121.229 121.223 0.010 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.848 54.840 0.013 0.000 0.813 310 L CB 0.000 42.068 42.059 0.016 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502