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 2o2s_1_B DATA FIRST_RESID 3 DATA SEQUENCE FPIDLRGQTA FVAGVADSHG YGWAIAKHLA SAGARVALGT WPPVLGLFQK DATA SEQUENCE SLQSGRLDED RKLPDGSLIE FAGVYPLDAA FDKPEDVPQD IKDNKRYAGV DATA SEQUENCE DGYTIKEVAV KVKQDLGNID ILVHSLANGP EVTKPLLETS RKGYLAASSN DATA SEQUENCE SAYSFVSLLQ HFGPIMNEGG SAVTLSYLAA ERVVPGYGGG MSSAKAALES DATA SEQUENCE DTRTLAWEAG QKYGVRVNAI SAGPLKSRAA SAIGKXXEKS FIDYAIDYSY DATA SEQUENCE NNAPLRRDLH SDDVGGAALF LLSPLARAVS GVTLYVDNGL HAMGQAVDSR DATA SEQUENCE SMPP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.817 175.800 0.029 0.000 0.967 3 F CA 0.000 58.014 58.000 0.024 0.000 1.383 3 F CB 0.000 39.012 39.000 0.020 0.000 1.145 4 P HA 0.150 nan 4.420 nan 0.000 0.217 4 P C 0.213 177.568 177.300 0.092 0.000 1.154 4 P CA 1.339 64.514 63.100 0.124 0.000 0.841 4 P CB 1.115 32.872 31.700 0.095 0.000 0.788 5 I N 0.451 121.060 120.570 0.064 0.000 2.418 5 I HA 0.301 4.471 4.170 0.001 0.000 0.287 5 I C -0.867 175.240 176.117 -0.017 0.000 1.008 5 I CA -0.613 60.712 61.300 0.041 0.000 1.104 5 I CB 1.963 40.001 38.000 0.064 0.000 1.264 5 I HN -0.189 nan 8.210 nan 0.000 0.438 6 D N 7.227 127.595 120.400 -0.054 0.000 2.375 6 D HA 0.298 4.938 4.640 0.001 0.000 0.241 6 D C -0.332 175.910 176.300 -0.098 0.000 1.361 6 D CA -0.260 53.657 54.000 -0.140 0.000 0.995 6 D CB 1.301 41.912 40.800 -0.315 0.000 1.312 6 D HN 0.401 nan 8.370 nan 0.000 0.576 7 L N 2.560 123.741 121.223 -0.069 0.000 2.769 7 L HA 0.342 4.682 4.340 0.001 0.000 0.240 7 L C 1.086 177.930 176.870 -0.044 0.000 1.163 7 L CA -0.330 54.485 54.840 -0.042 0.000 0.962 7 L CB 0.080 42.127 42.059 -0.019 0.000 1.258 7 L HN 0.040 nan 8.230 nan 0.000 0.513 8 R N 0.378 120.835 120.500 -0.070 0.000 2.585 8 R HA 0.215 4.556 4.340 0.001 0.000 0.275 8 R C 1.285 177.562 176.300 -0.038 0.000 1.018 8 R CA 0.997 57.063 56.100 -0.058 0.000 1.072 8 R CB 0.255 30.505 30.300 -0.083 0.000 0.953 8 R HN 0.313 nan 8.270 nan 0.000 0.419 9 G N 1.518 110.307 108.800 -0.020 0.000 2.358 9 G HA2 -0.296 3.665 3.960 0.001 0.000 0.224 9 G HA3 -0.296 3.665 3.960 0.001 0.000 0.224 9 G C 0.013 174.914 174.900 0.001 0.000 1.073 9 G CA -0.241 44.855 45.100 -0.007 0.000 0.635 9 G HN 0.574 nan 8.290 nan 0.000 0.509 10 Q N 0.864 120.663 119.800 -0.002 0.000 2.312 10 Q HA 0.607 4.947 4.340 0.001 0.000 0.236 10 Q C -0.599 175.412 176.000 0.019 0.000 0.965 10 Q CA 0.341 56.148 55.803 0.007 0.000 0.894 10 Q CB 1.247 29.986 28.738 0.001 0.000 1.225 10 Q HN 0.265 nan 8.270 nan 0.000 0.478 11 T N 0.544 115.117 114.554 0.031 0.000 2.861 11 T HA 0.681 5.031 4.350 0.001 0.000 0.287 11 T C -1.158 173.578 174.700 0.060 0.000 1.003 11 T CA -0.716 61.416 62.100 0.053 0.000 0.977 11 T CB 1.565 70.473 68.868 0.066 0.000 0.996 11 T HN 0.655 nan 8.240 nan 0.000 0.448 12 A N 2.290 125.155 122.820 0.076 0.000 2.401 12 A HA 0.864 5.185 4.320 0.001 0.000 0.310 12 A C -1.617 176.039 177.584 0.120 0.000 1.075 12 A CA -0.696 51.382 52.037 0.069 0.000 0.746 12 A CB 1.207 20.226 19.000 0.031 0.000 1.277 12 A HN 0.766 nan 8.150 nan 0.000 0.425 13 F N 2.431 122.326 119.950 -0.092 0.000 2.460 13 F HA 0.566 5.093 4.527 0.001 0.000 0.341 13 F C -0.821 174.888 175.800 -0.153 0.000 1.130 13 F CA -0.686 57.228 58.000 -0.143 0.000 0.962 13 F CB 1.947 40.764 39.000 -0.304 0.000 1.171 13 F HN 0.268 nan 8.300 nan 0.000 0.436 14 V N 6.678 126.144 119.914 -0.746 0.000 2.277 14 V HA 0.527 4.647 4.120 0.001 0.000 0.269 14 V C 0.286 175.975 176.094 -0.675 0.000 1.036 14 V CA -0.782 61.207 62.300 -0.519 0.000 0.821 14 V CB 0.572 32.213 31.823 -0.303 0.000 1.052 14 V HN 0.931 nan 8.190 nan 0.000 0.462 15 A N 3.520 126.051 122.820 -0.481 0.000 2.451 15 A HA 0.615 4.936 4.320 0.001 0.000 0.266 15 A C 1.172 178.642 177.584 -0.189 0.000 1.119 15 A CA 0.597 52.487 52.037 -0.245 0.000 0.786 15 A CB -0.126 18.904 19.000 0.050 0.000 1.061 15 A HN 2.007 nan 8.150 nan 0.000 0.503 16 G N 1.380 110.078 108.800 -0.170 0.000 2.455 16 G HA2 0.066 4.026 3.960 0.001 0.000 0.169 16 G HA3 0.066 4.026 3.960 0.001 0.000 0.169 16 G C -0.441 174.351 174.900 -0.180 0.000 1.074 16 G CA -0.199 44.801 45.100 -0.167 0.000 0.796 16 G HN 1.473 nan 8.290 nan 0.000 0.489 17 V N -0.030 119.751 119.914 -0.223 0.000 2.304 17 V HA 0.720 4.841 4.120 0.001 0.000 0.278 17 V C 0.903 176.627 176.094 -0.615 0.000 1.018 17 V CA 0.241 62.362 62.300 -0.297 0.000 0.814 17 V CB 0.986 32.669 31.823 -0.233 0.000 1.021 17 V HN 1.029 nan 8.190 nan 0.000 0.440 18 A N 3.844 126.308 122.820 -0.593 0.000 2.343 18 A HA 0.513 4.833 4.320 0.001 0.000 0.223 18 A C 0.486 177.543 177.584 -0.879 0.000 1.214 18 A CA 0.876 52.460 52.037 -0.755 0.000 0.900 18 A CB -0.002 18.828 19.000 -0.282 0.000 0.942 18 A HN 0.926 nan 8.150 nan 0.000 0.507 19 D N -3.645 116.385 120.400 -0.617 0.000 2.865 19 D HA 0.211 4.851 4.640 0.001 0.000 0.343 19 D C 0.145 176.295 176.300 -0.250 0.000 1.372 19 D CA 0.293 54.114 54.000 -0.299 0.000 0.862 19 D CB -0.055 40.549 40.800 -0.326 0.000 1.425 19 D HN 0.019 nan 8.370 nan 0.000 0.501 20 S N -2.177 113.130 115.700 -0.655 0.000 2.572 20 S HA 0.189 4.659 4.470 0.001 0.000 0.228 20 S C 0.169 174.484 174.600 -0.476 0.000 0.963 20 S CA -0.091 57.448 58.200 -1.102 0.000 0.939 20 S CB -0.811 61.509 63.200 -1.467 0.000 0.804 20 S HN 0.549 nan 8.310 nan 0.000 0.480 21 H N -0.172 118.753 119.070 -0.242 0.000 2.874 21 H HA 0.373 4.929 4.556 0.000 0.000 0.264 21 H C 1.332 176.557 175.328 -0.173 0.000 1.007 21 H CA -0.307 55.624 56.048 -0.194 0.000 1.207 21 H CB 0.625 30.281 29.762 -0.177 0.000 1.487 21 H HN 0.512 nan 8.280 nan 0.000 0.505 22 G N -0.861 107.941 108.800 0.002 0.000 2.522 22 G HA2 0.053 4.014 3.960 0.001 0.000 0.304 22 G HA3 0.053 4.014 3.960 0.001 0.000 0.304 22 G C -0.222 174.689 174.900 0.019 0.000 1.210 22 G CA -0.407 44.653 45.100 -0.066 0.000 0.960 22 G HN 0.137 nan 8.290 nan 0.000 0.497 23 Y N 0.824 121.144 120.300 0.034 0.000 2.224 23 Y HA -0.066 4.485 4.550 0.000 0.000 0.289 23 Y C 2.900 178.832 175.900 0.053 0.000 1.146 23 Y CA 1.372 59.496 58.100 0.041 0.000 1.182 23 Y CB -0.652 37.807 38.460 -0.003 0.000 0.983 23 Y HN 0.545 nan 8.280 nan 0.000 0.524 24 G N -0.142 108.762 108.800 0.174 0.000 2.476 24 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 24 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 24 G C 1.675 176.643 174.900 0.114 0.000 1.164 24 G CA 0.872 46.016 45.100 0.074 0.000 0.768 24 G HN 0.579 nan 8.290 nan 0.000 0.560 25 W N 1.874 123.187 121.300 0.021 0.000 2.318 25 W HA -0.137 4.523 4.660 0.000 0.000 0.313 25 W C 2.558 179.163 176.519 0.143 0.000 1.221 25 W CA 2.395 59.789 57.345 0.082 0.000 1.266 25 W CB -0.559 28.945 29.460 0.074 0.000 1.150 25 W HN 0.331 nan 8.180 nan 0.000 0.496 26 A N 0.624 123.657 122.820 0.355 0.000 1.902 26 A HA -0.177 4.144 4.320 0.001 0.000 0.217 26 A C 2.122 179.864 177.584 0.262 0.000 1.181 26 A CA 1.976 54.217 52.037 0.339 0.000 0.623 26 A CB -1.005 18.231 19.000 0.392 0.000 0.818 26 A HN 0.349 nan 8.150 nan 0.000 0.443 27 I N -0.291 120.380 120.570 0.168 0.000 2.113 27 I HA -0.272 3.898 4.170 0.001 0.000 0.238 27 I C 3.024 179.175 176.117 0.057 0.000 1.070 27 I CA 1.104 62.465 61.300 0.101 0.000 1.332 27 I CB -0.484 37.538 38.000 0.037 0.000 1.044 27 I HN 0.338 nan 8.210 nan 0.000 0.402 28 A N 0.548 123.356 122.820 -0.020 0.000 1.927 28 A HA -0.327 3.993 4.320 0.001 0.000 0.220 28 A C 2.396 179.927 177.584 -0.089 0.000 1.185 28 A CA 2.227 54.231 52.037 -0.054 0.000 0.639 28 A CB -0.717 18.225 19.000 -0.097 0.000 0.820 28 A HN 0.372 nan 8.150 nan 0.000 0.451 29 K N -1.566 118.721 120.400 -0.187 0.000 2.026 29 K HA -0.220 4.100 4.320 0.001 0.000 0.208 29 K C 1.970 178.500 176.600 -0.117 0.000 1.048 29 K CA 1.966 58.119 56.287 -0.224 0.000 0.929 29 K CB -0.282 32.092 32.500 -0.210 0.000 0.713 29 K HN 0.714 nan 8.250 nan 0.000 0.439 30 H N 0.346 119.400 119.070 -0.026 0.000 2.357 30 H HA -0.034 4.523 4.556 0.001 0.000 0.301 30 H C 2.069 177.390 175.328 -0.011 0.000 1.082 30 H CA 1.564 57.613 56.048 0.002 0.000 1.342 30 H CB -0.031 29.750 29.762 0.031 0.000 1.389 30 H HN 0.062 nan 8.280 nan 0.000 0.511 31 L N -0.075 121.219 121.223 0.119 0.000 1.990 31 L HA -0.295 4.045 4.340 0.001 0.000 0.213 31 L C 2.701 179.580 176.870 0.015 0.000 1.072 31 L CA 1.297 56.167 54.840 0.051 0.000 0.755 31 L CB -0.543 41.533 42.059 0.028 0.000 0.889 31 L HN 0.376 nan 8.230 nan 0.000 0.432 32 A N -1.554 121.256 122.820 -0.016 0.000 1.933 32 A HA -0.242 4.078 4.320 0.001 0.000 0.218 32 A C 2.461 180.010 177.584 -0.058 0.000 1.175 32 A CA 2.036 54.040 52.037 -0.054 0.000 0.628 32 A CB -0.748 18.180 19.000 -0.120 0.000 0.814 32 A HN 0.370 nan 8.150 nan 0.000 0.444 33 S N -1.023 114.644 115.700 -0.055 0.000 2.500 33 S HA 0.088 4.559 4.470 0.001 0.000 0.239 33 S C 1.525 176.112 174.600 -0.022 0.000 0.989 33 S CA 1.055 59.223 58.200 -0.052 0.000 0.951 33 S CB -0.298 62.856 63.200 -0.076 0.000 0.759 33 S HN 0.777 nan 8.310 nan 0.000 0.523 34 A N -0.735 122.081 122.820 -0.007 0.000 2.430 34 A HA 0.591 4.911 4.320 0.001 0.000 0.243 34 A C 1.372 178.935 177.584 -0.034 0.000 1.254 34 A CA 0.554 52.587 52.037 -0.007 0.000 0.914 34 A CB -0.329 18.683 19.000 0.020 0.000 0.998 34 A HN 0.963 nan 8.150 nan 0.000 0.515 35 G N -1.780 106.997 108.800 -0.038 0.000 2.179 35 G HA2 0.143 4.103 3.960 0.001 0.000 0.220 35 G HA3 0.143 4.103 3.960 0.001 0.000 0.220 35 G C 0.428 175.310 174.900 -0.030 0.000 0.990 35 G CA 0.074 45.148 45.100 -0.045 0.000 0.646 35 G HN 1.530 nan 8.290 nan 0.000 0.517 36 A N 0.293 123.102 122.820 -0.019 0.000 2.340 36 A HA 0.753 5.073 4.320 0.001 0.000 0.268 36 A C 0.713 178.300 177.584 0.006 0.000 1.100 36 A CA -0.222 51.814 52.037 -0.002 0.000 0.803 36 A CB 0.427 19.432 19.000 0.007 0.000 1.043 36 A HN 0.416 nan 8.150 nan 0.000 0.488 37 R N 0.788 121.303 120.500 0.024 0.000 2.347 37 R HA 0.392 4.732 4.340 0.001 0.000 0.304 37 R C -1.241 175.106 176.300 0.078 0.000 1.072 37 R CA 0.030 56.160 56.100 0.049 0.000 0.980 37 R CB 0.594 30.931 30.300 0.062 0.000 0.986 37 R HN 0.470 nan 8.270 nan 0.000 0.448 38 V N 3.431 123.412 119.914 0.111 0.000 2.376 38 V HA 0.413 4.534 4.120 0.001 0.000 0.287 38 V C -0.100 176.140 176.094 0.242 0.000 1.015 38 V CA -0.855 61.538 62.300 0.154 0.000 0.834 38 V CB 1.464 33.383 31.823 0.160 0.000 1.001 38 V HN 0.870 nan 8.190 nan 0.000 0.428 39 A N 6.185 129.123 122.820 0.198 0.000 2.312 39 A HA 0.920 5.240 4.320 0.001 0.000 0.326 39 A C -0.643 176.904 177.584 -0.062 0.000 1.172 39 A CA -0.521 51.666 52.037 0.250 0.000 0.821 39 A CB 0.774 20.067 19.000 0.487 0.000 1.166 39 A HN 0.808 nan 8.150 nan 0.000 0.493 40 L N 1.697 122.873 121.223 -0.078 0.000 2.331 40 L HA 0.679 5.019 4.340 0.001 0.000 0.275 40 L C 0.688 177.471 176.870 -0.145 0.000 1.022 40 L CA -0.741 53.907 54.840 -0.319 0.000 0.812 40 L CB 1.982 43.859 42.059 -0.303 0.000 1.257 40 L HN 0.780 nan 8.230 nan 0.000 0.435 41 G N 0.476 109.053 108.800 -0.372 0.000 2.368 41 G HA2 0.615 4.576 3.960 0.001 0.000 0.320 41 G HA3 0.615 4.576 3.960 0.001 0.000 0.320 41 G C -0.727 174.206 174.900 0.055 0.000 1.158 41 G CA -0.161 45.003 45.100 0.108 0.000 0.912 41 G HN 0.469 nan 8.290 nan 0.000 0.456 42 T N 1.902 116.547 114.554 0.152 0.000 2.848 42 T HA 0.218 4.568 4.350 0.001 0.000 0.285 42 T C -0.795 174.007 174.700 0.170 0.000 0.995 42 T CA -0.478 61.676 62.100 0.090 0.000 0.970 42 T CB 1.415 70.325 68.868 0.070 0.000 0.976 42 T HN 0.535 nan 8.240 nan 0.000 0.441 43 W N 5.859 127.123 121.300 -0.060 0.000 2.443 43 W HA 0.164 4.824 4.660 0.000 0.000 0.335 43 W C -2.125 174.301 176.519 -0.155 0.000 1.382 43 W CA -1.474 55.825 57.345 -0.077 0.000 1.305 43 W CB 0.233 29.636 29.460 -0.094 0.000 1.283 43 W HN 0.558 nan 8.180 nan 0.000 0.567 44 P HA -0.197 nan 4.420 nan 0.000 0.215 44 P C -1.158 175.680 177.300 -0.769 0.000 1.157 44 P CA 2.637 65.364 63.100 -0.621 0.000 0.868 44 P CB -0.761 30.414 31.700 -0.876 0.000 0.788 45 P HA -0.127 nan 4.420 nan 0.000 0.218 45 P C 1.263 178.266 177.300 -0.494 0.000 1.146 45 P CA 1.400 63.955 63.100 -0.909 0.000 0.813 45 P CB -0.564 30.411 31.700 -1.209 0.000 0.778 46 V N -4.738 114.952 119.914 -0.372 0.000 3.621 46 V HA 0.172 4.293 4.120 0.001 0.000 0.285 46 V C 1.821 177.885 176.094 -0.051 0.000 1.346 46 V CA 0.016 62.237 62.300 -0.132 0.000 1.104 46 V CB -1.038 30.781 31.823 -0.007 0.000 0.913 46 V HN -0.069 nan 8.190 nan 0.000 0.432 47 L N 2.656 123.830 121.223 -0.083 0.000 2.056 47 L HA 0.225 4.566 4.340 0.001 0.000 0.207 47 L C 2.390 179.292 176.870 0.054 0.000 1.078 47 L CA 2.515 57.374 54.840 0.032 0.000 0.749 47 L CB -1.057 40.997 42.059 -0.008 0.000 0.901 47 L HN 0.308 nan 8.230 nan 0.000 0.433 48 G N 0.025 108.813 108.800 -0.021 0.000 2.514 48 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 48 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 48 G C 1.552 176.460 174.900 0.013 0.000 1.198 48 G CA 1.303 46.393 45.100 -0.017 0.000 0.780 48 G HN 0.444 nan 8.290 nan 0.000 0.565 49 L N -0.773 120.463 121.223 0.021 0.000 2.131 49 L HA 0.014 4.354 4.340 0.001 0.000 0.210 49 L C 2.599 179.534 176.870 0.109 0.000 1.092 49 L CA 0.853 55.717 54.840 0.040 0.000 0.759 49 L CB -0.443 41.631 42.059 0.025 0.000 0.903 49 L HN 0.294 nan 8.230 nan 0.000 0.435 50 F N 0.461 120.388 119.950 -0.039 0.000 2.113 50 F HA -0.216 4.311 4.527 0.001 0.000 0.297 50 F C 2.856 178.657 175.800 0.002 0.000 1.103 50 F CA 1.017 59.004 58.000 -0.021 0.000 1.248 50 F CB 0.088 39.079 39.000 -0.016 0.000 0.999 50 F HN 0.045 nan 8.300 nan 0.000 0.475 51 Q N 0.916 120.696 119.800 -0.033 0.000 2.077 51 Q HA -0.260 4.080 4.340 0.001 0.000 0.206 51 Q C 2.126 178.063 176.000 -0.106 0.000 0.989 51 Q CA 1.841 57.569 55.803 -0.124 0.000 0.853 51 Q CB -0.553 28.159 28.738 -0.044 0.000 0.907 51 Q HN 0.497 nan 8.270 nan 0.000 0.418 52 K N 0.350 120.721 120.400 -0.050 0.000 2.001 52 K HA -0.133 4.188 4.320 0.001 0.000 0.214 52 K C 2.383 178.952 176.600 -0.051 0.000 1.050 52 K CA 1.631 57.895 56.287 -0.039 0.000 0.934 52 K CB -0.181 32.307 32.500 -0.019 0.000 0.718 52 K HN 0.047 nan 8.250 nan 0.000 0.443 53 S N 1.425 117.098 115.700 -0.046 0.000 2.381 53 S HA -0.206 4.264 4.470 0.001 0.000 0.230 53 S C 1.945 176.496 174.600 -0.081 0.000 1.052 53 S CA 1.474 59.644 58.200 -0.051 0.000 1.068 53 S CB -0.368 62.825 63.200 -0.011 0.000 0.918 53 S HN 0.202 nan 8.310 nan 0.000 0.448 54 L N 0.524 121.655 121.223 -0.153 0.000 2.023 54 L HA -0.102 4.238 4.340 0.001 0.000 0.205 54 L C 2.669 179.503 176.870 -0.059 0.000 1.073 54 L CA 1.223 55.993 54.840 -0.116 0.000 0.745 54 L CB -0.485 41.454 42.059 -0.200 0.000 0.900 54 L HN 0.274 nan 8.230 nan 0.000 0.435 55 Q N -0.357 119.404 119.800 -0.064 0.000 2.297 55 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 55 Q C 2.276 178.258 176.000 -0.029 0.000 0.962 55 Q CA 1.442 57.222 55.803 -0.039 0.000 0.879 55 Q CB -0.065 28.651 28.738 -0.037 0.000 0.947 55 Q HN 0.527 nan 8.270 nan 0.000 0.462 56 S N -0.872 114.809 115.700 -0.031 0.000 2.507 56 S HA 0.016 4.486 4.470 0.001 0.000 0.235 56 S C 1.646 176.236 174.600 -0.017 0.000 0.988 56 S CA 0.544 58.731 58.200 -0.023 0.000 0.944 56 S CB -0.232 62.954 63.200 -0.023 0.000 0.762 56 S HN 0.522 nan 8.310 nan 0.000 0.526 57 G N 1.681 110.472 108.800 -0.016 0.000 2.155 57 G HA2 -0.373 3.587 3.960 0.001 0.000 0.257 57 G HA3 -0.373 3.587 3.960 0.001 0.000 0.257 57 G C 0.753 175.647 174.900 -0.009 0.000 0.983 57 G CA 0.500 45.595 45.100 -0.009 0.000 0.676 57 G HN 0.623 nan 8.290 nan 0.000 0.528 58 R N -0.236 120.254 120.500 -0.017 0.000 2.235 58 R HA 0.287 4.627 4.340 0.001 0.000 0.213 58 R C 1.777 178.059 176.300 -0.030 0.000 1.059 58 R CA 0.981 57.068 56.100 -0.022 0.000 0.997 58 R CB -0.163 30.121 30.300 -0.027 0.000 0.884 58 R HN 0.486 nan 8.270 nan 0.000 0.462 59 L N 0.321 121.529 121.223 -0.026 0.000 2.769 59 L HA 0.156 4.496 4.340 0.001 0.000 0.240 59 L C 0.342 177.231 176.870 0.031 0.000 1.163 59 L CA -0.337 54.480 54.840 -0.038 0.000 0.962 59 L CB 0.582 42.600 42.059 -0.069 0.000 1.258 59 L HN 0.019 nan 8.230 nan 0.000 0.513 60 D N 0.682 121.100 120.400 0.029 0.000 2.263 60 D HA -0.154 4.486 4.640 0.001 0.000 0.208 60 D C 1.918 178.249 176.300 0.051 0.000 0.971 60 D CA 0.934 54.959 54.000 0.042 0.000 0.867 60 D CB 0.322 41.133 40.800 0.020 0.000 0.929 60 D HN 0.313 nan 8.370 nan 0.000 0.492 61 E N 0.760 120.983 120.200 0.038 0.000 2.028 61 E HA -0.111 4.240 4.350 0.001 0.000 0.190 61 E C 1.354 178.003 176.600 0.082 0.000 0.984 61 E CA 0.778 57.205 56.400 0.044 0.000 0.800 61 E CB -0.239 29.476 29.700 0.025 0.000 0.758 61 E HN 0.310 nan 8.360 nan 0.000 0.448 62 D N 0.403 120.849 120.400 0.077 0.000 2.350 62 D HA -0.071 4.569 4.640 0.001 0.000 0.216 62 D C 1.581 178.139 176.300 0.430 0.000 0.968 62 D CA 0.505 54.593 54.000 0.147 0.000 0.894 62 D CB -0.099 40.600 40.800 -0.168 0.000 0.909 62 D HN 0.083 nan 8.370 nan 0.000 0.520 63 R N 0.148 120.847 120.500 0.331 0.000 2.290 63 R HA 0.115 4.455 4.340 0.001 0.000 0.197 63 R C 0.424 176.794 176.300 0.116 0.000 0.913 63 R CA -0.135 56.139 56.100 0.290 0.000 1.040 63 R CB 0.440 30.860 30.300 0.200 0.000 0.992 63 R HN -0.022 nan 8.270 nan 0.000 0.500 64 K N 1.859 122.318 120.400 0.099 0.000 2.419 64 K HA 0.052 4.372 4.320 0.001 0.000 0.282 64 K C -0.224 176.394 176.600 0.030 0.000 1.056 64 K CA 0.155 56.469 56.287 0.045 0.000 1.035 64 K CB 0.397 32.921 32.500 0.040 0.000 0.921 64 K HN -0.019 nan 8.250 nan 0.000 0.472 65 L N 5.635 126.854 121.223 -0.006 0.000 2.466 65 L HA 0.137 4.477 4.340 0.001 0.000 0.257 65 L C -1.248 175.611 176.870 -0.018 0.000 1.189 65 L CA -1.736 53.086 54.840 -0.029 0.000 0.813 65 L CB 0.367 42.396 42.059 -0.050 0.000 1.118 65 L HN 0.491 nan 8.230 nan 0.000 0.471 66 P HA -0.216 nan 4.420 nan 0.000 0.216 66 P C 0.511 177.808 177.300 -0.006 0.000 1.154 66 P CA 1.462 64.556 63.100 -0.011 0.000 0.865 66 P CB -0.048 31.646 31.700 -0.011 0.000 0.789 67 D N -2.362 118.033 120.400 -0.009 0.000 2.325 67 D HA 0.061 4.701 4.640 0.001 0.000 0.234 67 D C 1.345 177.641 176.300 -0.007 0.000 1.122 67 D CA 0.663 54.659 54.000 -0.006 0.000 0.850 67 D CB -0.550 40.245 40.800 -0.007 0.000 0.921 67 D HN 0.277 nan 8.370 nan 0.000 0.513 68 G N 1.036 109.833 108.800 -0.006 0.000 2.284 68 G HA2 -0.349 3.612 3.960 0.001 0.000 0.247 68 G HA3 -0.349 3.612 3.960 0.001 0.000 0.247 68 G C 0.537 175.431 174.900 -0.010 0.000 1.012 68 G CA 0.404 45.502 45.100 -0.004 0.000 0.618 68 G HN 0.752 nan 8.290 nan 0.000 0.521 69 S N 0.674 116.364 115.700 -0.018 0.000 2.566 69 S HA 0.573 5.043 4.470 0.001 0.000 0.280 69 S C 0.386 174.964 174.600 -0.036 0.000 1.343 69 S CA -0.192 57.991 58.200 -0.028 0.000 1.036 69 S CB 1.278 64.457 63.200 -0.035 0.000 0.866 69 S HN 0.746 nan 8.310 nan 0.000 0.526 70 L N 1.703 122.897 121.223 -0.047 0.000 2.322 70 L HA 0.472 4.812 4.340 0.001 0.000 0.279 70 L C 0.233 177.028 176.870 -0.125 0.000 1.036 70 L CA -0.947 53.856 54.840 -0.062 0.000 0.807 70 L CB 1.105 43.137 42.059 -0.046 0.000 1.226 70 L HN 0.654 nan 8.230 nan 0.000 0.433 71 I N 3.178 123.636 120.570 -0.186 0.000 2.662 71 I HA -0.014 4.156 4.170 0.001 0.000 0.285 71 I C 0.457 176.284 176.117 -0.484 0.000 1.161 71 I CA 0.166 61.250 61.300 -0.361 0.000 1.415 71 I CB 0.252 37.944 38.000 -0.513 0.000 1.385 71 I HN 0.536 nan 8.210 nan 0.000 0.552 72 E N 6.782 126.741 120.200 -0.401 0.000 2.266 72 E HA 0.387 4.738 4.350 0.001 0.000 0.277 72 E C -1.011 175.323 176.600 -0.443 0.000 1.018 72 E CA -0.419 55.779 56.400 -0.337 0.000 0.840 72 E CB 1.624 31.236 29.700 -0.146 0.000 1.082 72 E HN 0.296 nan 8.360 nan 0.000 0.395 73 F N 0.239 120.175 119.950 -0.024 0.000 2.427 73 F HA 0.332 4.859 4.527 0.001 0.000 0.346 73 F C 0.879 176.698 175.800 0.032 0.000 1.120 73 F CA -0.910 57.088 58.000 -0.003 0.000 1.033 73 F CB 1.482 40.484 39.000 0.002 0.000 1.126 73 F HN 0.495 nan 8.300 nan 0.000 0.462 74 A N 3.708 126.686 122.820 0.262 0.000 2.728 74 A HA 0.567 4.887 4.320 0.001 0.000 0.258 74 A C 0.643 178.384 177.584 0.262 0.000 1.454 74 A CA 0.458 52.616 52.037 0.202 0.000 1.146 74 A CB -1.176 17.924 19.000 0.166 0.000 0.985 74 A HN 1.121 nan 8.150 nan 0.000 0.603 75 G N -1.570 107.374 108.800 0.240 0.000 2.535 75 G HA2 0.291 4.251 3.960 0.001 0.000 0.662 75 G HA3 0.291 4.251 3.960 0.001 0.000 0.662 75 G C -1.200 173.804 174.900 0.173 0.000 1.417 75 G CA -0.405 44.789 45.100 0.158 0.000 0.866 75 G HN 0.841 nan 8.290 nan 0.000 0.647 76 V N 2.541 122.409 119.914 -0.075 0.000 2.445 76 V HA 0.480 4.600 4.120 0.001 0.000 0.283 76 V C -0.978 175.127 176.094 0.019 0.000 1.014 76 V CA -0.859 61.477 62.300 0.059 0.000 0.852 76 V CB 0.960 32.803 31.823 0.034 0.000 1.021 76 V HN 0.673 nan 8.190 nan 0.000 0.435 77 Y N 5.085 125.505 120.300 0.200 0.000 2.328 77 Y HA 0.501 5.051 4.550 0.000 0.000 0.337 77 Y C -2.128 173.906 175.900 0.223 0.000 1.008 77 Y CA -3.070 55.170 58.100 0.233 0.000 1.129 77 Y CB 1.416 40.073 38.460 0.329 0.000 1.185 77 Y HN 0.422 nan 8.280 nan 0.000 0.476 78 P HA -0.017 nan 4.420 nan 0.000 0.262 78 P C -0.799 176.737 177.300 0.393 0.000 1.182 78 P CA 0.487 63.751 63.100 0.274 0.000 0.761 78 P CB 0.497 32.353 31.700 0.260 0.000 0.795 79 L N 3.633 125.078 121.223 0.370 0.000 2.737 79 L HA 0.320 4.661 4.340 0.001 0.000 0.261 79 L C -1.703 175.442 176.870 0.458 0.000 0.949 79 L CA -0.236 54.862 54.840 0.430 0.000 0.952 79 L CB 2.079 44.385 42.059 0.412 0.000 1.337 79 L HN 0.267 nan 8.230 nan 0.000 0.430 80 D N 4.153 124.888 120.400 0.559 0.000 2.464 80 D HA 0.426 5.067 4.640 0.001 0.000 0.243 80 D C 0.638 177.167 176.300 0.382 0.000 1.104 80 D CA -0.090 54.262 54.000 0.585 0.000 0.883 80 D CB 2.059 43.351 40.800 0.820 0.000 1.050 80 D HN 0.660 nan 8.370 nan 0.000 0.524 81 A N 2.858 125.816 122.820 0.230 0.000 2.261 81 A HA 0.242 4.562 4.320 0.001 0.000 0.208 81 A C 1.633 179.253 177.584 0.059 0.000 1.223 81 A CA 0.687 52.828 52.037 0.173 0.000 0.833 81 A CB -0.052 19.056 19.000 0.180 0.000 0.830 81 A HN 0.520 nan 8.150 nan 0.000 0.483 82 A N -0.910 121.832 122.820 -0.130 0.000 2.238 82 A HA 0.477 4.797 4.320 0.001 0.000 0.208 82 A C 0.169 177.422 177.584 -0.550 0.000 1.177 82 A CA 0.158 51.955 52.037 -0.401 0.000 0.804 82 A CB -0.235 18.380 19.000 -0.641 0.000 0.823 82 A HN 0.409 nan 8.150 nan 0.000 0.482 83 F N -0.705 119.367 119.950 0.204 0.000 2.518 83 F HA 0.331 4.858 4.527 0.000 0.000 0.323 83 F C 0.282 176.159 175.800 0.128 0.000 1.129 83 F CA -1.100 56.994 58.000 0.157 0.000 0.920 83 F CB 1.753 40.852 39.000 0.166 0.000 1.160 83 F HN -0.015 nan 8.300 nan 0.000 0.440 84 D N 1.555 122.121 120.400 0.278 0.000 2.162 84 D HA -0.032 4.608 4.640 0.001 0.000 0.203 84 D C 0.460 176.779 176.300 0.032 0.000 0.967 84 D CA 1.228 55.321 54.000 0.155 0.000 0.840 84 D CB 0.380 41.317 40.800 0.229 0.000 0.972 84 D HN 0.548 nan 8.370 nan 0.000 0.482 85 K N -1.077 119.367 120.400 0.073 0.000 2.575 85 K HA 0.280 4.601 4.320 0.001 0.000 0.279 85 K C -2.821 173.758 176.600 -0.035 0.000 0.969 85 K CA -1.331 54.952 56.287 -0.007 0.000 0.868 85 K CB 2.284 34.785 32.500 0.002 0.000 1.457 85 K HN -0.412 nan 8.250 nan 0.000 0.426 86 P HA -0.312 nan 4.420 nan 0.000 0.217 86 P C 0.998 178.228 177.300 -0.116 0.000 1.158 86 P CA 2.158 65.175 63.100 -0.139 0.000 0.887 86 P CB 0.021 31.650 31.700 -0.119 0.000 0.792 87 E N -0.857 119.303 120.200 -0.067 0.000 2.396 87 E HA -0.207 4.143 4.350 0.001 0.000 0.200 87 E C 0.770 177.342 176.600 -0.047 0.000 1.023 87 E CA 1.136 57.505 56.400 -0.051 0.000 0.857 87 E CB -0.744 28.941 29.700 -0.024 0.000 0.775 87 E HN 0.293 nan 8.360 nan 0.000 0.525 88 D N 1.016 121.394 120.400 -0.037 0.000 2.305 88 D HA 0.028 4.668 4.640 0.001 0.000 0.206 88 D C 0.391 176.624 176.300 -0.112 0.000 0.974 88 D CA 0.261 54.273 54.000 0.020 0.000 0.871 88 D CB 0.416 41.316 40.800 0.166 0.000 0.947 88 D HN 0.028 nan 8.370 nan 0.000 0.516 89 V N 3.685 123.386 119.914 -0.355 0.000 2.470 89 V HA 0.114 4.234 4.120 0.001 0.000 0.276 89 V C -1.887 173.983 176.094 -0.372 0.000 1.040 89 V CA -1.245 60.616 62.300 -0.733 0.000 1.008 89 V CB 0.760 32.175 31.823 -0.680 0.000 0.990 89 V HN -0.061 nan 8.190 nan 0.000 0.477 90 P HA 0.065 nan 4.420 nan 0.000 0.271 90 P C 0.592 177.807 177.300 -0.141 0.000 1.233 90 P CA -0.217 62.801 63.100 -0.137 0.000 0.789 90 P CB 0.585 32.249 31.700 -0.060 0.000 0.951 91 Q N 1.956 121.704 119.800 -0.086 0.000 2.084 91 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 91 Q C 1.099 177.059 176.000 -0.068 0.000 0.978 91 Q CA 2.477 58.238 55.803 -0.070 0.000 0.844 91 Q CB -1.041 27.671 28.738 -0.043 0.000 0.898 91 Q HN 0.576 nan 8.270 nan 0.000 0.426 92 D N -0.922 119.445 120.400 -0.055 0.000 2.310 92 D HA -0.135 4.506 4.640 0.001 0.000 0.212 92 D C 1.411 177.667 176.300 -0.072 0.000 0.965 92 D CA 0.784 54.760 54.000 -0.041 0.000 0.879 92 D CB -0.071 40.722 40.800 -0.012 0.000 0.921 92 D HN 0.304 nan 8.370 nan 0.000 0.510 93 I N 0.572 121.055 120.570 -0.146 0.000 2.400 93 I HA -0.084 4.086 4.170 0.001 0.000 0.248 93 I C 2.010 177.952 176.117 -0.292 0.000 1.109 93 I CA 0.828 61.939 61.300 -0.315 0.000 1.425 93 I CB -0.478 37.246 38.000 -0.461 0.000 1.094 93 I HN 0.033 nan 8.210 nan 0.000 0.425 94 K N 0.650 120.947 120.400 -0.171 0.000 2.097 94 K HA -0.167 4.153 4.320 0.001 0.000 0.206 94 K C 1.701 178.290 176.600 -0.018 0.000 1.049 94 K CA 1.284 57.537 56.287 -0.056 0.000 0.933 94 K CB -0.069 32.400 32.500 -0.051 0.000 0.717 94 K HN 0.218 nan 8.250 nan 0.000 0.442 95 D N 1.180 121.560 120.400 -0.034 0.000 2.077 95 D HA -0.141 4.499 4.640 0.001 0.000 0.193 95 D C 0.379 176.685 176.300 0.010 0.000 0.989 95 D CA 0.741 54.735 54.000 -0.009 0.000 0.831 95 D CB -0.792 40.000 40.800 -0.014 0.000 0.979 95 D HN 0.065 nan 8.370 nan 0.000 0.449 96 N N 1.133 119.837 118.700 0.007 0.000 1.830 96 N HA -0.179 4.561 4.740 0.001 0.000 0.322 96 N C 0.968 176.525 175.510 0.079 0.000 1.272 96 N CA 0.330 53.413 53.050 0.054 0.000 0.789 96 N CB 0.560 39.105 38.487 0.098 0.000 1.014 96 N HN 0.005 nan 8.380 nan 0.000 0.502 97 K N 2.572 122.998 120.400 0.044 0.000 2.103 97 K HA -0.203 4.117 4.320 0.001 0.000 0.207 97 K C 1.487 178.088 176.600 0.001 0.000 1.048 97 K CA 1.406 57.704 56.287 0.018 0.000 0.930 97 K CB -0.002 32.498 32.500 -0.001 0.000 0.716 97 K HN 0.561 nan 8.250 nan 0.000 0.444 98 R N -0.688 119.804 120.500 -0.014 0.000 2.148 98 R HA -0.113 4.227 4.340 0.001 0.000 0.227 98 R C 1.870 178.014 176.300 -0.261 0.000 1.103 98 R CA 1.229 57.237 56.100 -0.153 0.000 0.983 98 R CB -0.170 29.990 30.300 -0.232 0.000 0.874 98 R HN 0.253 nan 8.270 nan 0.000 0.451 99 Y N 0.567 120.752 120.300 -0.191 0.000 2.448 99 Y HA 0.228 4.779 4.550 0.001 0.000 0.289 99 Y C 1.115 176.956 175.900 -0.099 0.000 1.114 99 Y CA -0.162 57.807 58.100 -0.219 0.000 1.235 99 Y CB -0.092 38.218 38.460 -0.250 0.000 1.045 99 Y HN -0.029 nan 8.280 nan 0.000 0.554 100 A N 0.658 123.527 122.820 0.082 0.000 2.553 100 A HA 0.359 4.679 4.320 0.001 0.000 0.258 100 A C 1.473 179.071 177.584 0.023 0.000 1.069 100 A CA 1.335 53.404 52.037 0.053 0.000 0.767 100 A CB -1.051 17.968 19.000 0.031 0.000 0.997 100 A HN 0.772 nan 8.150 nan 0.000 0.512 101 G N 0.917 109.742 108.800 0.042 0.000 3.288 101 G HA2 0.098 4.058 3.960 0.001 0.000 0.195 101 G HA3 0.098 4.058 3.960 0.001 0.000 0.195 101 G C 0.266 175.196 174.900 0.050 0.000 1.093 101 G CA 0.392 45.508 45.100 0.027 0.000 0.852 101 G HN 2.220 nan 8.290 nan 0.000 0.453 102 V N 0.992 120.956 119.914 0.083 0.000 2.680 102 V HA 0.818 4.938 4.120 0.001 0.000 0.309 102 V C -0.588 175.665 176.094 0.264 0.000 1.052 102 V CA -0.180 62.201 62.300 0.135 0.000 0.908 102 V CB 1.744 33.635 31.823 0.113 0.000 1.001 102 V HN 0.632 nan 8.190 nan 0.000 0.431 103 D N 1.689 122.219 120.400 0.216 0.000 2.506 103 D HA 0.711 5.351 4.640 0.001 0.000 0.254 103 D C 0.782 177.169 176.300 0.145 0.000 1.089 103 D CA -0.296 53.813 54.000 0.181 0.000 1.050 103 D CB 1.062 41.893 40.800 0.052 0.000 1.221 103 D HN 1.800 nan 8.370 nan 0.000 0.589 104 G N -1.043 107.716 108.800 -0.068 0.000 2.225 104 G HA2 -0.264 3.696 3.960 0.001 0.000 0.264 104 G HA3 -0.264 3.696 3.960 0.001 0.000 0.264 104 G C 0.177 175.119 174.900 0.070 0.000 1.060 104 G CA 0.746 45.826 45.100 -0.034 0.000 0.833 104 G HN 0.710 nan 8.290 nan 0.000 0.498 105 Y N -0.725 119.661 120.300 0.143 0.000 2.467 105 Y HA 0.479 5.029 4.550 0.000 0.000 0.250 105 Y C 1.386 177.425 175.900 0.231 0.000 1.155 105 Y CA -0.182 58.043 58.100 0.208 0.000 1.249 105 Y CB -0.832 37.777 38.460 0.248 0.000 1.146 105 Y HN 0.469 nan 8.280 nan 0.000 0.524 106 T N -1.785 112.819 114.554 0.083 0.000 2.868 106 T HA 0.238 4.588 4.350 0.001 0.000 0.292 106 T C 1.231 175.978 174.700 0.079 0.000 1.028 106 T CA -0.378 61.811 62.100 0.148 0.000 1.059 106 T CB 1.160 70.045 68.868 0.029 0.000 0.991 106 T HN 0.307 nan 8.240 nan 0.000 0.531 107 I N 0.728 121.335 120.570 0.062 0.000 2.208 107 I HA -0.122 4.048 4.170 0.001 0.000 0.245 107 I C 2.795 178.735 176.117 -0.296 0.000 1.097 107 I CA 1.587 62.876 61.300 -0.018 0.000 1.363 107 I CB -0.396 37.625 38.000 0.035 0.000 1.051 107 I HN 0.791 nan 8.210 nan 0.000 0.413 108 K N 1.076 121.179 120.400 -0.496 0.000 2.097 108 K HA -0.206 4.114 4.320 0.001 0.000 0.206 108 K C 1.943 178.379 176.600 -0.273 0.000 1.049 108 K CA 1.585 57.540 56.287 -0.554 0.000 0.933 108 K CB 0.035 32.303 32.500 -0.387 0.000 0.717 108 K HN 0.348 nan 8.250 nan 0.000 0.442 109 E N -0.305 119.789 120.200 -0.176 0.000 2.112 109 E HA -0.102 4.248 4.350 0.001 0.000 0.190 109 E C 1.905 178.449 176.600 -0.093 0.000 0.979 109 E CA 0.915 57.248 56.400 -0.111 0.000 0.814 109 E CB 0.262 29.913 29.700 -0.082 0.000 0.762 109 E HN 0.082 nan 8.360 nan 0.000 0.460 110 V N 1.391 121.259 119.914 -0.076 0.000 2.427 110 V HA -0.219 3.901 4.120 0.001 0.000 0.248 110 V C 2.302 178.202 176.094 -0.323 0.000 1.051 110 V CA 1.667 63.921 62.300 -0.076 0.000 1.048 110 V CB -0.587 31.276 31.823 0.068 0.000 0.666 110 V HN 0.285 nan 8.190 nan 0.000 0.456 111 A N -0.007 122.511 122.820 -0.504 0.000 1.883 111 A HA -0.174 4.146 4.320 0.001 0.000 0.217 111 A C 2.421 179.693 177.584 -0.521 0.000 1.186 111 A CA 2.235 53.715 52.037 -0.928 0.000 0.624 111 A CB -0.750 17.671 19.000 -0.965 0.000 0.822 111 A HN 0.314 nan 8.150 nan 0.000 0.444 112 V N 0.271 119.994 119.914 -0.318 0.000 2.261 112 V HA -0.285 3.835 4.120 0.001 0.000 0.246 112 V C 2.517 178.531 176.094 -0.134 0.000 1.047 112 V CA 2.339 64.526 62.300 -0.189 0.000 1.015 112 V CB -0.688 31.060 31.823 -0.125 0.000 0.642 112 V HN 0.521 nan 8.190 nan 0.000 0.446 113 K N -0.286 120.058 120.400 -0.093 0.000 2.034 113 K HA -0.204 4.117 4.320 0.001 0.000 0.214 113 K C 2.071 178.659 176.600 -0.019 0.000 1.051 113 K CA 1.858 58.156 56.287 0.017 0.000 0.931 113 K CB -0.596 32.008 32.500 0.173 0.000 0.715 113 K HN 0.360 nan 8.250 nan 0.000 0.446 114 V N 1.705 121.484 119.914 -0.225 0.000 2.407 114 V HA -0.250 3.870 4.120 0.001 0.000 0.248 114 V C 2.323 178.349 176.094 -0.113 0.000 1.055 114 V CA 1.803 63.950 62.300 -0.255 0.000 1.049 114 V CB -0.436 31.137 31.823 -0.418 0.000 0.662 114 V HN 0.300 nan 8.190 nan 0.000 0.455 115 K N 1.493 121.805 120.400 -0.147 0.000 2.063 115 K HA -0.246 4.074 4.320 0.001 0.000 0.208 115 K C 2.131 178.706 176.600 -0.042 0.000 1.048 115 K CA 2.287 58.515 56.287 -0.099 0.000 0.928 115 K CB -0.363 32.060 32.500 -0.129 0.000 0.713 115 K HN 0.741 nan 8.250 nan 0.000 0.442 116 Q N -1.216 118.568 119.800 -0.027 0.000 2.339 116 Q HA 0.069 4.410 4.340 0.001 0.000 0.205 116 Q C 1.067 177.086 176.000 0.032 0.000 0.925 116 Q CA 0.913 56.717 55.803 0.001 0.000 0.898 116 Q CB 0.075 28.813 28.738 -0.001 0.000 1.013 116 Q HN 0.129 nan 8.270 nan 0.000 0.504 117 D N 1.117 121.556 120.400 0.064 0.000 2.149 117 D HA -0.013 4.627 4.640 0.001 0.000 0.201 117 D C 1.564 177.922 176.300 0.096 0.000 0.972 117 D CA 1.042 55.105 54.000 0.106 0.000 0.835 117 D CB 0.306 41.231 40.800 0.209 0.000 0.966 117 D HN 0.274 nan 8.370 nan 0.000 0.476 118 L N -1.375 119.895 121.223 0.080 0.000 2.878 118 L HA 0.331 4.671 4.340 0.001 0.000 0.253 118 L C 1.160 178.056 176.870 0.043 0.000 1.135 118 L CA 0.087 54.972 54.840 0.075 0.000 0.943 118 L CB 0.761 42.880 42.059 0.099 0.000 1.307 118 L HN 0.092 nan 8.230 nan 0.000 0.545 119 G N 0.828 109.640 108.800 0.021 0.000 2.632 119 G HA2 -0.262 3.698 3.960 0.001 0.000 0.224 119 G HA3 -0.262 3.698 3.960 0.001 0.000 0.224 119 G C -0.460 174.439 174.900 -0.001 0.000 1.341 119 G CA -0.591 44.513 45.100 0.006 0.000 0.880 119 G HN 0.180 nan 8.290 nan 0.000 0.566 120 N N 0.508 119.206 118.700 -0.003 0.000 2.492 120 N HA 0.502 5.243 4.740 0.001 0.000 0.260 120 N C 0.820 176.339 175.510 0.015 0.000 1.215 120 N CA 0.523 53.570 53.050 -0.005 0.000 0.923 120 N CB 0.394 38.874 38.487 -0.010 0.000 1.092 120 N HN 0.827 nan 8.380 nan 0.000 0.448 121 I N -1.994 118.593 120.570 0.028 0.000 2.924 121 I HA 0.512 4.682 4.170 0.001 0.000 0.316 121 I C 0.046 176.178 176.117 0.024 0.000 1.014 121 I CA -0.566 60.761 61.300 0.045 0.000 1.106 121 I CB 1.593 39.644 38.000 0.084 0.000 1.311 121 I HN 0.279 nan 8.210 nan 0.000 0.502 122 D N 1.842 122.256 120.400 0.023 0.000 2.482 122 D HA 0.358 4.998 4.640 0.001 0.000 0.251 122 D C 0.167 176.467 176.300 0.001 0.000 1.073 122 D CA 0.876 54.881 54.000 0.008 0.000 0.892 122 D CB 1.533 42.338 40.800 0.008 0.000 1.202 122 D HN 0.384 nan 8.370 nan 0.000 0.496 123 I N 1.612 122.187 120.570 0.008 0.000 2.499 123 I HA 0.250 4.421 4.170 0.001 0.000 0.288 123 I C -1.458 174.657 176.117 -0.003 0.000 1.048 123 I CA -0.810 60.490 61.300 -0.001 0.000 1.062 123 I CB 2.954 40.955 38.000 0.001 0.000 1.238 123 I HN -0.206 nan 8.210 nan 0.000 0.426 124 L N 8.128 129.344 121.223 -0.011 0.000 2.356 124 L HA 0.691 5.031 4.340 0.001 0.000 0.277 124 L C -1.196 175.690 176.870 0.027 0.000 0.996 124 L CA -0.449 54.376 54.840 -0.024 0.000 0.822 124 L CB 1.840 43.862 42.059 -0.061 0.000 1.256 124 L HN 0.298 nan 8.230 nan 0.000 0.413 125 V N 4.553 124.470 119.914 0.004 0.000 2.487 125 V HA 0.392 4.513 4.120 0.001 0.000 0.298 125 V C -0.711 175.411 176.094 0.046 0.000 1.028 125 V CA -0.610 61.694 62.300 0.008 0.000 0.860 125 V CB 1.504 33.293 31.823 -0.057 0.000 0.991 125 V HN 0.769 nan 8.190 nan 0.000 0.427 126 H N 3.594 122.626 119.070 -0.064 0.000 2.718 126 H HA 0.438 4.994 4.556 0.000 0.000 0.295 126 H C -0.789 174.443 175.328 -0.160 0.000 1.051 126 H CA -0.125 55.868 56.048 -0.093 0.000 1.260 126 H CB 1.574 31.248 29.762 -0.147 0.000 1.403 126 H HN 0.593 nan 8.280 nan 0.000 0.488 127 S N 6.939 122.457 115.700 -0.304 0.000 2.062 127 S HA 0.350 4.820 4.470 0.001 0.000 0.163 127 S C -1.336 173.082 174.600 -0.303 0.000 1.612 127 S CA -0.682 57.366 58.200 -0.253 0.000 1.251 127 S CB -0.990 62.139 63.200 -0.119 0.000 1.174 127 S HN 0.631 nan 8.310 nan 0.000 0.428 128 L N 0.161 121.103 121.223 -0.467 0.000 2.592 128 L HA 1.042 5.382 4.340 0.001 0.000 0.258 128 L C -0.980 175.685 176.870 -0.342 0.000 0.926 128 L CA -0.765 53.850 54.840 -0.375 0.000 0.885 128 L CB 1.089 42.940 42.059 -0.346 0.000 1.380 128 L HN 0.185 nan 8.230 nan 0.000 0.415 129 A N 1.990 124.664 122.820 -0.243 0.000 2.606 129 A HA 0.910 5.230 4.320 0.001 0.000 0.293 129 A C -1.653 175.797 177.584 -0.223 0.000 1.082 129 A CA -0.455 51.472 52.037 -0.184 0.000 0.685 129 A CB 1.968 20.898 19.000 -0.115 0.000 1.284 129 A HN 0.886 nan 8.150 nan 0.000 0.408 130 N N 0.064 118.641 118.700 -0.204 0.000 2.655 130 N HA 0.437 5.177 4.740 0.001 0.000 0.277 130 N C -0.826 174.576 175.510 -0.179 0.000 1.177 130 N CA 0.395 53.311 53.050 -0.224 0.000 0.882 130 N CB 1.690 39.998 38.487 -0.299 0.000 1.481 130 N HN 1.139 nan 8.380 nan 0.000 0.547 131 G N 3.477 112.168 108.800 -0.183 0.000 2.716 131 G HA2 0.387 4.347 3.960 0.001 0.000 0.333 131 G HA3 0.387 4.347 3.960 0.001 0.000 0.333 131 G C -1.671 173.145 174.900 -0.139 0.000 1.168 131 G CA -1.404 43.593 45.100 -0.171 0.000 1.064 131 G HN 0.386 nan 8.290 nan 0.000 0.479 132 P HA -0.175 nan 4.420 nan 0.000 0.218 132 P C 0.967 178.230 177.300 -0.061 0.000 1.154 132 P CA 1.331 64.393 63.100 -0.063 0.000 0.872 132 P CB 0.435 32.115 31.700 -0.034 0.000 0.790 133 E N -1.427 118.733 120.200 -0.067 0.000 2.585 133 E HA 0.082 4.433 4.350 0.001 0.000 0.206 133 E C 1.247 177.788 176.600 -0.098 0.000 1.007 133 E CA -0.243 56.121 56.400 -0.060 0.000 1.028 133 E CB -0.121 29.564 29.700 -0.026 0.000 1.087 133 E HN -0.061 nan 8.360 nan 0.000 0.455 134 V N 1.536 121.357 119.914 -0.155 0.000 2.439 134 V HA -0.277 3.843 4.120 0.001 0.000 0.253 134 V C 2.245 178.212 176.094 -0.212 0.000 1.074 134 V CA 2.769 64.923 62.300 -0.244 0.000 1.076 134 V CB -0.377 31.253 31.823 -0.323 0.000 0.664 134 V HN 0.536 nan 8.190 nan 0.000 0.461 135 T N -3.019 111.452 114.554 -0.137 0.000 3.129 135 T HA 0.097 4.448 4.350 0.001 0.000 0.251 135 T C 0.755 175.426 174.700 -0.048 0.000 1.117 135 T CA -0.098 61.945 62.100 -0.094 0.000 1.034 135 T CB -0.158 68.678 68.868 -0.053 0.000 0.968 135 T HN 0.336 nan 8.240 nan 0.000 0.526 136 K N 3.363 123.734 120.400 -0.047 0.000 2.234 136 K HA 0.376 4.696 4.320 0.001 0.000 0.282 136 K C -2.569 174.025 176.600 -0.011 0.000 1.039 136 K CA -2.516 53.760 56.287 -0.018 0.000 0.928 136 K CB 1.204 33.697 32.500 -0.012 0.000 1.039 136 K HN 0.226 nan 8.250 nan 0.000 0.470 137 P HA 0.034 nan 4.420 nan 0.000 0.274 137 P C 0.900 178.215 177.300 0.024 0.000 1.256 137 P CA -0.532 62.581 63.100 0.023 0.000 0.795 137 P CB 0.744 32.462 31.700 0.031 0.000 1.038 138 L N 1.226 122.471 121.223 0.037 0.000 2.079 138 L HA -0.139 4.201 4.340 0.001 0.000 0.210 138 L C 2.361 179.237 176.870 0.010 0.000 1.081 138 L CA 1.640 56.504 54.840 0.039 0.000 0.752 138 L CB -1.262 40.829 42.059 0.054 0.000 0.896 138 L HN 0.317 nan 8.230 nan 0.000 0.433 139 L N -1.141 120.087 121.223 0.008 0.000 2.450 139 L HA -0.174 4.167 4.340 0.001 0.000 0.224 139 L C 1.733 178.601 176.870 -0.004 0.000 1.149 139 L CA 0.992 55.830 54.840 -0.002 0.000 0.816 139 L CB -0.276 41.785 42.059 0.003 0.000 0.932 139 L HN 0.395 nan 8.230 nan 0.000 0.449 140 E N -1.957 118.245 120.200 0.002 0.000 2.539 140 E HA 0.096 4.446 4.350 0.001 0.000 0.215 140 E C 0.221 176.823 176.600 0.004 0.000 0.965 140 E CA -0.123 56.279 56.400 0.002 0.000 1.019 140 E CB 0.683 30.387 29.700 0.006 0.000 1.059 140 E HN 0.217 nan 8.360 nan 0.000 0.496 141 T N 1.983 116.543 114.554 0.010 0.000 2.901 141 T HA 0.142 4.492 4.350 0.001 0.000 0.301 141 T C 0.312 175.021 174.700 0.015 0.000 1.012 141 T CA -0.212 61.903 62.100 0.024 0.000 1.135 141 T CB 1.112 70.018 68.868 0.064 0.000 0.936 141 T HN 0.069 nan 8.240 nan 0.000 0.539 142 S N 2.890 118.606 115.700 0.026 0.000 2.654 142 S HA 0.379 4.849 4.470 0.001 0.000 0.283 142 S C 1.313 175.938 174.600 0.042 0.000 1.180 142 S CA -1.059 57.151 58.200 0.018 0.000 1.021 142 S CB 1.366 64.576 63.200 0.017 0.000 1.018 142 S HN 0.753 nan 8.310 nan 0.000 0.532 143 R N 1.120 121.631 120.500 0.018 0.000 2.119 143 R HA -0.193 4.148 4.340 0.001 0.000 0.246 143 R C 2.230 178.585 176.300 0.091 0.000 1.146 143 R CA 2.073 58.197 56.100 0.040 0.000 0.962 143 R CB -0.369 29.939 30.300 0.014 0.000 0.863 143 R HN 0.837 nan 8.270 nan 0.000 0.442 144 K N -0.915 119.521 120.400 0.060 0.000 2.025 144 K HA -0.089 4.232 4.320 0.001 0.000 0.207 144 K C 1.962 178.598 176.600 0.059 0.000 1.049 144 K CA 1.592 57.911 56.287 0.054 0.000 0.933 144 K CB -0.300 32.222 32.500 0.036 0.000 0.714 144 K HN 0.351 nan 8.250 nan 0.000 0.438 145 G N -0.088 108.748 108.800 0.060 0.000 2.408 145 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 145 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 145 G C 1.391 176.330 174.900 0.065 0.000 1.150 145 G CA 0.704 45.830 45.100 0.045 0.000 0.776 145 G HN 0.412 nan 8.290 nan 0.000 0.542 146 Y N 0.945 121.231 120.300 -0.023 0.000 2.133 146 Y HA 0.033 4.583 4.550 0.001 0.000 0.287 146 Y C 2.596 178.489 175.900 -0.011 0.000 1.134 146 Y CA 1.299 59.388 58.100 -0.019 0.000 1.133 146 Y CB -0.186 38.268 38.460 -0.009 0.000 0.987 146 Y HN 0.080 nan 8.280 nan 0.000 0.502 147 L N -0.499 120.818 121.223 0.156 0.000 2.131 147 L HA -0.202 4.139 4.340 0.001 0.000 0.210 147 L C 2.687 179.547 176.870 -0.016 0.000 1.092 147 L CA 1.035 55.913 54.840 0.063 0.000 0.759 147 L CB -0.851 41.265 42.059 0.094 0.000 0.903 147 L HN 0.345 nan 8.230 nan 0.000 0.435 148 A N -0.063 122.749 122.820 -0.013 0.000 1.969 148 A HA -0.108 4.212 4.320 0.001 0.000 0.218 148 A C 2.499 180.038 177.584 -0.076 0.000 1.169 148 A CA 1.549 53.563 52.037 -0.039 0.000 0.635 148 A CB -0.499 18.485 19.000 -0.027 0.000 0.810 148 A HN 0.394 nan 8.150 nan 0.000 0.445 149 A N -0.962 121.793 122.820 -0.109 0.000 1.929 149 A HA -0.018 4.302 4.320 0.001 0.000 0.216 149 A C 2.435 179.938 177.584 -0.136 0.000 1.176 149 A CA 1.922 53.873 52.037 -0.144 0.000 0.628 149 A CB -0.781 18.107 19.000 -0.187 0.000 0.816 149 A HN 0.524 nan 8.150 nan 0.000 0.444 150 S N -0.775 114.825 115.700 -0.167 0.000 2.345 150 S HA -0.141 4.330 4.470 0.001 0.000 0.220 150 S C 2.364 176.962 174.600 -0.004 0.000 1.031 150 S CA 1.886 60.019 58.200 -0.112 0.000 0.996 150 S CB -0.486 62.627 63.200 -0.145 0.000 0.882 150 S HN 0.569 nan 8.310 nan 0.000 0.445 151 S N 1.492 117.187 115.700 -0.008 0.000 2.359 151 S HA -0.126 4.345 4.470 0.001 0.000 0.224 151 S C 1.888 176.517 174.600 0.049 0.000 1.035 151 S CA 1.664 59.885 58.200 0.034 0.000 1.018 151 S CB -0.751 62.438 63.200 -0.018 0.000 0.876 151 S HN 0.640 nan 8.310 nan 0.000 0.448 152 N N 0.683 119.371 118.700 -0.019 0.000 2.216 152 N HA 0.030 4.770 4.740 0.001 0.000 0.183 152 N C 1.659 177.175 175.510 0.010 0.000 1.017 152 N CA 1.511 54.535 53.050 -0.043 0.000 0.861 152 N CB -0.377 38.036 38.487 -0.123 0.000 0.986 152 N HN 0.413 nan 8.380 nan 0.000 0.428 153 S N -0.648 115.063 115.700 0.017 0.000 2.505 153 S HA 0.364 4.835 4.470 0.001 0.000 0.216 153 S C 1.604 176.293 174.600 0.147 0.000 1.018 153 S CA 0.174 58.404 58.200 0.049 0.000 0.911 153 S CB 0.894 64.083 63.200 -0.020 0.000 0.818 153 S HN 0.412 nan 8.310 nan 0.000 0.497 154 A N 0.108 123.001 122.820 0.122 0.000 1.995 154 A HA 0.365 4.685 4.320 0.001 0.000 0.200 154 A C 1.643 179.312 177.584 0.141 0.000 1.566 154 A CA 0.026 52.139 52.037 0.126 0.000 0.895 154 A CB -0.904 18.148 19.000 0.088 0.000 1.046 154 A HN 0.328 nan 8.150 nan 0.000 0.523 155 Y N 2.583 122.921 120.300 0.063 0.000 2.145 155 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 155 Y C 2.848 178.800 175.900 0.088 0.000 1.145 155 Y CA 2.251 60.389 58.100 0.062 0.000 1.148 155 Y CB -0.297 38.190 38.460 0.045 0.000 0.981 155 Y HN 0.446 nan 8.280 nan 0.000 0.507 156 S N -0.128 115.686 115.700 0.189 0.000 2.414 156 S HA -0.372 4.099 4.470 0.001 0.000 0.241 156 S C 1.928 176.573 174.600 0.076 0.000 1.079 156 S CA 1.820 60.130 58.200 0.184 0.000 1.087 156 S CB -1.598 61.791 63.200 0.315 0.000 0.927 156 S HN 0.516 nan 8.310 nan 0.000 0.456 157 F N 2.265 122.004 119.950 -0.351 0.000 2.163 157 F HA 0.134 4.661 4.527 0.000 0.000 0.297 157 F C 2.419 178.008 175.800 -0.350 0.000 1.094 157 F CA 0.432 58.061 58.000 -0.619 0.000 1.290 157 F CB -0.759 37.780 39.000 -0.769 0.000 1.017 157 F HN 0.102 nan 8.300 nan 0.000 0.483 158 V N -1.010 118.675 119.914 -0.382 0.000 2.343 158 V HA -0.262 3.859 4.120 0.001 0.000 0.247 158 V C 2.663 178.483 176.094 -0.456 0.000 1.051 158 V CA 1.976 63.982 62.300 -0.490 0.000 1.036 158 V CB -0.995 30.520 31.823 -0.514 0.000 0.654 158 V HN 0.427 nan 8.190 nan 0.000 0.451 159 S N -0.639 114.766 115.700 -0.492 0.000 2.368 159 S HA -0.115 4.355 4.470 0.001 0.000 0.224 159 S C 1.958 176.608 174.600 0.083 0.000 1.029 159 S CA 1.428 59.538 58.200 -0.149 0.000 0.988 159 S CB -0.287 62.922 63.200 0.016 0.000 0.838 159 S HN 0.491 nan 8.310 nan 0.000 0.462 160 L N 0.484 121.736 121.223 0.049 0.000 2.046 160 L HA -0.093 4.247 4.340 0.001 0.000 0.208 160 L C 2.392 179.328 176.870 0.110 0.000 1.077 160 L CA 1.075 56.029 54.840 0.189 0.000 0.747 160 L CB -0.345 41.809 42.059 0.158 0.000 0.896 160 L HN 0.341 nan 8.230 nan 0.000 0.432 161 L N -1.001 120.127 121.223 -0.159 0.000 2.072 161 L HA -0.222 4.118 4.340 0.001 0.000 0.205 161 L C 2.655 179.444 176.870 -0.136 0.000 1.079 161 L CA 1.311 56.030 54.840 -0.202 0.000 0.752 161 L CB -0.329 41.496 42.059 -0.389 0.000 0.906 161 L HN 0.239 nan 8.230 nan 0.000 0.436 162 Q N -0.986 118.719 119.800 -0.160 0.000 2.152 162 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 162 Q C 1.760 177.566 176.000 -0.322 0.000 0.985 162 Q CA 1.587 57.256 55.803 -0.223 0.000 0.863 162 Q CB -0.093 28.476 28.738 -0.282 0.000 0.904 162 Q HN 0.635 nan 8.270 nan 0.000 0.422 163 H N -2.709 116.311 119.070 -0.083 0.000 2.654 163 H HA 0.082 4.638 4.556 0.000 0.000 0.264 163 H C 0.966 176.086 175.328 -0.345 0.000 0.954 163 H CA 0.351 56.287 56.048 -0.187 0.000 1.199 163 H CB 0.493 30.139 29.762 -0.195 0.000 1.446 163 H HN 0.206 nan 8.280 nan 0.000 0.516 164 F N 0.117 120.000 119.950 -0.113 0.000 2.622 164 F HA 0.171 4.698 4.527 0.001 0.000 0.288 164 F C 2.578 178.199 175.800 -0.298 0.000 1.120 164 F CA 0.412 58.303 58.000 -0.181 0.000 1.423 164 F CB 0.118 39.030 39.000 -0.146 0.000 1.127 164 F HN 0.094 nan 8.300 nan 0.000 0.588 165 G N 1.309 109.954 108.800 -0.258 0.000 2.442 165 G HA2 -0.208 3.752 3.960 0.001 0.000 0.219 165 G HA3 -0.208 3.752 3.960 0.001 0.000 0.219 165 G C -0.830 173.396 174.900 -1.123 0.000 1.141 165 G CA 0.745 45.398 45.100 -0.746 0.000 0.763 165 G HN 0.219 nan 8.290 nan 0.000 0.554 166 P HA -0.024 nan 4.420 nan 0.000 0.220 166 P C 1.559 178.715 177.300 -0.240 0.000 1.148 166 P CA 0.792 63.679 63.100 -0.355 0.000 0.803 166 P CB -0.083 31.518 31.700 -0.165 0.000 0.782 167 I N -6.896 113.535 120.570 -0.230 0.000 3.889 167 I HA 0.306 4.476 4.170 0.001 0.000 0.332 167 I C 0.260 176.320 176.117 -0.094 0.000 1.493 167 I CA -0.073 61.144 61.300 -0.140 0.000 1.158 167 I CB -0.364 37.546 38.000 -0.149 0.000 1.117 167 I HN -0.248 nan 8.210 nan 0.000 0.411 168 M N 2.076 121.585 119.600 -0.151 0.000 2.238 168 M HA 0.381 4.861 4.480 0.001 0.000 0.350 168 M C -0.419 175.842 176.300 -0.065 0.000 1.138 168 M CA -0.431 54.810 55.300 -0.099 0.000 1.040 168 M CB 1.280 33.791 32.600 -0.148 0.000 1.639 168 M HN 0.154 nan 8.290 nan 0.000 0.451 169 N N 2.220 120.904 118.700 -0.026 0.000 2.416 169 N HA 0.017 4.758 4.740 0.001 0.000 0.246 169 N C -0.320 175.192 175.510 0.004 0.000 1.260 169 N CA 0.164 53.210 53.050 -0.006 0.000 0.897 169 N CB 0.597 39.084 38.487 -0.001 0.000 1.110 169 N HN 0.600 nan 8.380 nan 0.000 0.439 170 E N -0.131 120.079 120.200 0.017 0.000 2.376 170 E HA 0.180 4.530 4.350 0.001 0.000 0.266 170 E C 0.632 177.238 176.600 0.011 0.000 1.009 170 E CA 0.282 56.696 56.400 0.023 0.000 0.902 170 E CB 0.132 29.844 29.700 0.021 0.000 0.972 170 E HN 0.767 nan 8.360 nan 0.000 0.439 171 G N 2.929 111.734 108.800 0.008 0.000 2.157 171 G HA2 -0.234 3.727 3.960 0.001 0.000 0.239 171 G HA3 -0.234 3.727 3.960 0.001 0.000 0.239 171 G C 0.505 175.401 174.900 -0.008 0.000 0.982 171 G CA -0.143 44.956 45.100 -0.001 0.000 0.650 171 G HN 0.839 nan 8.290 nan 0.000 0.527 172 G N -0.241 108.555 108.800 -0.007 0.000 2.683 172 G HA2 0.678 4.638 3.960 0.001 0.000 0.260 172 G HA3 0.678 4.638 3.960 0.001 0.000 0.260 172 G C 0.365 175.253 174.900 -0.021 0.000 1.238 172 G CA 1.043 46.134 45.100 -0.015 0.000 0.934 172 G HN 1.858 nan 8.290 nan 0.000 0.534 173 S N -2.124 113.562 115.700 -0.024 0.000 2.550 173 S HA 0.779 5.249 4.470 0.001 0.000 0.270 173 S C -0.765 173.828 174.600 -0.011 0.000 1.145 173 S CA -0.188 57.995 58.200 -0.028 0.000 0.852 173 S CB 1.849 65.016 63.200 -0.054 0.000 1.119 173 S HN 2.011 nan 8.310 nan 0.000 0.465 174 A N 1.018 123.847 122.820 0.014 0.000 2.427 174 A HA 0.850 5.170 4.320 0.001 0.000 0.298 174 A C -1.271 176.392 177.584 0.132 0.000 1.036 174 A CA -0.816 51.268 52.037 0.079 0.000 0.701 174 A CB 1.775 20.824 19.000 0.083 0.000 1.250 174 A HN 1.494 nan 8.150 nan 0.000 0.412 175 V N 1.435 121.416 119.914 0.112 0.000 2.735 175 V HA 0.849 4.969 4.120 0.001 0.000 0.310 175 V C 0.035 176.085 176.094 -0.073 0.000 1.061 175 V CA 0.184 62.500 62.300 0.027 0.000 0.913 175 V CB 2.243 34.043 31.823 -0.037 0.000 1.005 175 V HN 1.196 nan 8.190 nan 0.000 0.428 176 T N 5.351 119.752 114.554 -0.254 0.000 2.807 176 T HA 0.773 5.123 4.350 0.001 0.000 0.277 176 T C -1.495 173.057 174.700 -0.248 0.000 1.006 176 T CA -0.535 61.305 62.100 -0.434 0.000 1.006 176 T CB 1.389 69.529 68.868 -1.213 0.000 1.274 176 T HN 0.521 nan 8.240 nan 0.000 0.569 177 L N 1.897 123.001 121.223 -0.199 0.000 2.441 177 L HA 0.549 4.890 4.340 0.001 0.000 0.270 177 L C -0.115 176.707 176.870 -0.080 0.000 0.973 177 L CA -0.566 54.187 54.840 -0.145 0.000 0.842 177 L CB 2.008 43.987 42.059 -0.134 0.000 1.239 177 L HN 0.519 nan 8.230 nan 0.000 0.406 178 S N 1.461 117.122 115.700 -0.065 0.000 2.745 178 S HA 0.700 5.170 4.470 0.001 0.000 0.292 178 S C -1.557 173.104 174.600 0.102 0.000 1.127 178 S CA -0.245 57.960 58.200 0.008 0.000 1.007 178 S CB 1.348 64.528 63.200 -0.033 0.000 1.165 178 S HN 0.412 nan 8.310 nan 0.000 0.544 179 Y N 0.511 120.769 120.300 -0.070 0.000 2.562 179 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 179 Y C 0.306 176.154 175.900 -0.087 0.000 1.045 179 Y CA -0.966 57.066 58.100 -0.114 0.000 1.028 179 Y CB 0.962 39.255 38.460 -0.280 0.000 1.297 179 Y HN 0.525 nan 8.280 nan 0.000 0.463 180 L N 4.253 125.024 121.223 -0.754 0.000 2.137 180 L HA -0.162 4.178 4.340 0.001 0.000 0.213 180 L C 2.105 178.704 176.870 -0.452 0.000 1.085 180 L CA 2.620 57.150 54.840 -0.518 0.000 0.760 180 L CB -0.915 40.810 42.059 -0.557 0.000 0.893 180 L HN 0.896 nan 8.230 nan 0.000 0.434 181 A N -0.575 121.850 122.820 -0.658 0.000 2.009 181 A HA -0.306 4.015 4.320 0.001 0.000 0.222 181 A C 2.497 180.056 177.584 -0.041 0.000 1.175 181 A CA 2.150 54.047 52.037 -0.234 0.000 0.651 181 A CB -1.195 17.703 19.000 -0.169 0.000 0.815 181 A HN 0.632 nan 8.150 nan 0.000 0.459 182 A N -0.582 122.217 122.820 -0.034 0.000 1.917 182 A HA -0.215 4.105 4.320 0.001 0.000 0.219 182 A C 1.987 179.587 177.584 0.027 0.000 1.182 182 A CA 1.809 53.865 52.037 0.033 0.000 0.633 182 A CB -0.401 18.616 19.000 0.029 0.000 0.819 182 A HN 0.696 nan 8.150 nan 0.000 0.448 183 E N -1.604 118.599 120.200 0.006 0.000 2.201 183 E HA 0.104 4.454 4.350 0.001 0.000 0.193 183 E C 0.536 177.140 176.600 0.007 0.000 0.957 183 E CA 0.163 56.578 56.400 0.025 0.000 0.858 183 E CB 0.294 30.029 29.700 0.060 0.000 0.816 183 E HN 0.406 nan 8.360 nan 0.000 0.475 184 R N 0.763 121.247 120.500 -0.026 0.000 2.725 184 R HA 0.349 4.689 4.340 0.001 0.000 0.277 184 R C -0.987 175.292 176.300 -0.035 0.000 0.987 184 R CA -0.663 55.419 56.100 -0.030 0.000 0.901 184 R CB 2.659 32.931 30.300 -0.046 0.000 1.207 184 R HN -0.134 nan 8.270 nan 0.000 0.463 185 V N 2.945 122.856 119.914 -0.006 0.000 2.557 185 V HA 0.038 4.158 4.120 0.001 0.000 0.301 185 V C -0.028 176.066 176.094 0.001 0.000 1.026 185 V CA 0.235 62.545 62.300 0.018 0.000 1.137 185 V CB 0.814 32.654 31.823 0.029 0.000 0.917 185 V HN 0.389 nan 8.190 nan 0.000 0.484 186 V N 7.691 127.635 119.914 0.050 0.000 2.325 186 V HA 0.320 4.440 4.120 0.001 0.000 0.280 186 V C -2.195 174.022 176.094 0.205 0.000 1.016 186 V CA -1.654 60.701 62.300 0.093 0.000 0.818 186 V CB 1.571 33.471 31.823 0.129 0.000 1.019 186 V HN 0.785 nan 8.190 nan 0.000 0.434 187 P HA 0.337 nan 4.420 nan 0.000 0.268 187 P C 1.051 178.560 177.300 0.347 0.000 1.204 187 P CA 1.201 64.409 63.100 0.181 0.000 0.768 187 P CB 0.854 32.614 31.700 0.101 0.000 0.842 188 G N 1.945 110.930 108.800 0.307 0.000 2.258 188 G HA2 -0.308 3.652 3.960 0.001 0.000 0.233 188 G HA3 -0.308 3.652 3.960 0.001 0.000 0.233 188 G C 0.107 175.009 174.900 0.004 0.000 1.006 188 G CA -0.310 44.994 45.100 0.341 0.000 0.620 188 G HN 0.543 nan 8.290 nan 0.000 0.511 189 Y N 3.377 123.669 120.300 -0.015 0.000 2.735 189 Y HA 0.529 5.080 4.550 0.001 0.000 0.354 189 Y C 1.197 177.055 175.900 -0.070 0.000 1.288 189 Y CA 0.166 58.161 58.100 -0.175 0.000 1.836 189 Y CB -0.374 38.162 38.460 0.126 0.000 1.920 189 Y HN 0.382 nan 8.280 nan 0.000 0.438 190 G N 0.218 108.885 108.800 -0.221 0.000 2.641 190 G HA2 0.434 4.394 3.960 0.001 0.000 0.239 190 G HA3 0.434 4.394 3.960 0.001 0.000 0.239 190 G C 0.718 175.507 174.900 -0.185 0.000 1.402 190 G CA -0.475 44.553 45.100 -0.120 0.000 1.046 190 G HN 0.931 nan 8.290 nan 0.000 0.565 191 G N -2.161 106.591 108.800 -0.081 0.000 2.153 191 G HA2 0.249 4.209 3.960 0.001 0.000 0.252 191 G HA3 0.249 4.209 3.960 0.001 0.000 0.252 191 G C 1.430 176.305 174.900 -0.041 0.000 0.994 191 G CA 1.076 46.135 45.100 -0.069 0.000 0.698 191 G HN 2.497 nan 8.290 nan 0.000 0.521 192 G N -1.478 107.339 108.800 0.029 0.000 2.143 192 G HA2 -0.269 3.692 3.960 0.001 0.000 0.248 192 G HA3 -0.269 3.692 3.960 0.001 0.000 0.248 192 G C 1.216 176.015 174.900 -0.168 0.000 0.991 192 G CA 1.260 46.365 45.100 0.008 0.000 0.689 192 G HN 0.662 nan 8.290 nan 0.000 0.522 193 M N 1.007 120.501 119.600 -0.178 0.000 2.193 193 M HA -0.036 4.444 4.480 0.001 0.000 0.265 193 M C 2.929 179.297 176.300 0.114 0.000 1.071 193 M CA 2.111 57.289 55.300 -0.204 0.000 1.140 193 M CB -1.197 30.980 32.600 -0.706 0.000 1.369 193 M HN 0.644 nan 8.290 nan 0.000 0.423 194 S N 0.562 116.413 115.700 0.252 0.000 2.365 194 S HA -0.149 4.321 4.470 0.001 0.000 0.225 194 S C 2.054 176.759 174.600 0.175 0.000 1.039 194 S CA 1.942 60.354 58.200 0.353 0.000 1.033 194 S CB -0.896 62.485 63.200 0.303 0.000 0.887 194 S HN 0.410 nan 8.310 nan 0.000 0.447 195 S N 3.029 118.795 115.700 0.109 0.000 2.353 195 S HA -0.027 4.444 4.470 0.001 0.000 0.222 195 S C 2.401 176.998 174.600 -0.005 0.000 1.035 195 S CA 1.240 59.482 58.200 0.070 0.000 1.025 195 S CB -1.111 62.137 63.200 0.081 0.000 0.902 195 S HN 0.822 nan 8.310 nan 0.000 0.440 196 A N 1.926 124.696 122.820 -0.083 0.000 1.933 196 A HA -0.131 4.189 4.320 0.001 0.000 0.218 196 A C 2.091 179.689 177.584 0.024 0.000 1.175 196 A CA 1.324 53.322 52.037 -0.065 0.000 0.628 196 A CB -0.359 18.581 19.000 -0.100 0.000 0.814 196 A HN 0.230 nan 8.150 nan 0.000 0.444 197 K N -0.057 120.389 120.400 0.077 0.000 2.057 197 K HA -0.002 4.318 4.320 0.001 0.000 0.206 197 K C 2.278 178.915 176.600 0.062 0.000 1.050 197 K CA 1.282 57.624 56.287 0.091 0.000 0.935 197 K CB -0.945 31.648 32.500 0.155 0.000 0.715 197 K HN 0.443 nan 8.250 nan 0.000 0.439 198 A N 1.554 124.414 122.820 0.068 0.000 1.917 198 A HA -0.170 4.151 4.320 0.001 0.000 0.219 198 A C 2.413 180.029 177.584 0.053 0.000 1.182 198 A CA 2.424 54.495 52.037 0.057 0.000 0.633 198 A CB -0.675 18.365 19.000 0.067 0.000 0.819 198 A HN 0.317 nan 8.150 nan 0.000 0.448 199 A N -0.943 121.909 122.820 0.053 0.000 1.969 199 A HA 0.047 4.367 4.320 0.001 0.000 0.218 199 A C 2.098 179.723 177.584 0.067 0.000 1.169 199 A CA 1.542 53.614 52.037 0.059 0.000 0.635 199 A CB -0.536 18.496 19.000 0.055 0.000 0.810 199 A HN 0.641 nan 8.150 nan 0.000 0.445 200 L N 0.047 121.307 121.223 0.061 0.000 2.083 200 L HA -0.165 4.176 4.340 0.001 0.000 0.209 200 L C 2.157 179.063 176.870 0.060 0.000 1.083 200 L CA 2.310 57.188 54.840 0.065 0.000 0.752 200 L CB -0.425 41.649 42.059 0.025 0.000 0.899 200 L HN 0.514 nan 8.230 nan 0.000 0.433 201 E N -1.501 118.722 120.200 0.037 0.000 2.046 201 E HA -0.186 4.164 4.350 0.001 0.000 0.190 201 E C 2.244 178.872 176.600 0.046 0.000 0.982 201 E CA 1.118 57.533 56.400 0.025 0.000 0.800 201 E CB -0.173 29.529 29.700 0.003 0.000 0.756 201 E HN 0.501 nan 8.360 nan 0.000 0.449 202 S N 0.974 116.704 115.700 0.051 0.000 2.353 202 S HA -0.206 4.264 4.470 0.001 0.000 0.222 202 S C 1.489 176.128 174.600 0.066 0.000 1.035 202 S CA 1.831 60.063 58.200 0.053 0.000 1.025 202 S CB -0.317 62.914 63.200 0.052 0.000 0.902 202 S HN 0.163 nan 8.310 nan 0.000 0.440 203 D N 0.493 120.941 120.400 0.080 0.000 2.218 203 D HA -0.039 4.601 4.640 0.001 0.000 0.204 203 D C 2.026 178.391 176.300 0.108 0.000 0.976 203 D CA 1.281 55.333 54.000 0.086 0.000 0.853 203 D CB -0.948 39.906 40.800 0.089 0.000 0.939 203 D HN 0.423 nan 8.370 nan 0.000 0.481 204 T N 0.736 115.381 114.554 0.152 0.000 2.759 204 T HA -0.133 4.217 4.350 0.001 0.000 0.269 204 T C 1.972 176.735 174.700 0.105 0.000 1.042 204 T CA 0.988 63.194 62.100 0.176 0.000 1.140 204 T CB 0.051 69.004 68.868 0.143 0.000 0.864 204 T HN 0.204 nan 8.240 nan 0.000 0.455 205 R N 0.535 121.084 120.500 0.082 0.000 2.057 205 R HA -0.032 4.308 4.340 0.001 0.000 0.229 205 R C 2.851 179.217 176.300 0.109 0.000 1.136 205 R CA 1.666 57.813 56.100 0.079 0.000 0.952 205 R CB -0.883 29.449 30.300 0.053 0.000 0.848 205 R HN 0.296 nan 8.270 nan 0.000 0.430 206 T N 2.034 116.649 114.554 0.101 0.000 2.720 206 T HA -0.128 4.223 4.350 0.001 0.000 0.268 206 T C 1.918 176.707 174.700 0.148 0.000 1.037 206 T CA 1.220 63.404 62.100 0.139 0.000 1.144 206 T CB -0.200 68.727 68.868 0.097 0.000 0.864 206 T HN 0.122 nan 8.240 nan 0.000 0.444 207 L N 0.630 121.892 121.223 0.065 0.000 2.156 207 L HA 0.024 4.364 4.340 0.001 0.000 0.208 207 L C 3.029 179.912 176.870 0.022 0.000 1.095 207 L CA 0.913 55.750 54.840 -0.006 0.000 0.770 207 L CB -0.649 41.338 42.059 -0.120 0.000 0.914 207 L HN 0.229 nan 8.230 nan 0.000 0.439 208 A N -0.188 122.677 122.820 0.075 0.000 1.933 208 A HA -0.263 4.058 4.320 0.001 0.000 0.218 208 A C 2.147 179.805 177.584 0.125 0.000 1.175 208 A CA 1.493 53.579 52.037 0.082 0.000 0.628 208 A CB -0.875 18.184 19.000 0.098 0.000 0.814 208 A HN 0.713 nan 8.150 nan 0.000 0.444 209 W N 0.695 121.984 121.300 -0.018 0.000 2.418 209 W HA -0.122 4.538 4.660 0.000 0.000 0.319 209 W C 1.780 178.278 176.519 -0.035 0.000 1.183 209 W CA 1.612 58.944 57.345 -0.022 0.000 1.327 209 W CB -0.338 29.110 29.460 -0.019 0.000 1.163 209 W HN 0.484 nan 8.180 nan 0.000 0.479 210 E N 0.510 120.556 120.200 -0.257 0.000 2.118 210 E HA -0.194 4.156 4.350 0.001 0.000 0.195 210 E C 2.240 178.633 176.600 -0.344 0.000 0.992 210 E CA 1.499 57.666 56.400 -0.389 0.000 0.804 210 E CB -0.341 29.283 29.700 -0.127 0.000 0.741 210 E HN 0.290 nan 8.360 nan 0.000 0.458 211 A N 0.685 123.398 122.820 -0.179 0.000 2.081 211 A HA 0.117 4.437 4.320 0.001 0.000 0.214 211 A C 2.264 179.794 177.584 -0.090 0.000 1.158 211 A CA 0.880 52.883 52.037 -0.056 0.000 0.724 211 A CB -0.287 18.728 19.000 0.025 0.000 0.826 211 A HN 0.312 nan 8.150 nan 0.000 0.463 212 G N -0.866 107.840 108.800 -0.157 0.000 2.408 212 G HA2 -0.151 3.810 3.960 0.001 0.000 0.217 212 G HA3 -0.151 3.810 3.960 0.001 0.000 0.217 212 G C 1.577 176.336 174.900 -0.235 0.000 1.150 212 G CA 0.812 45.829 45.100 -0.138 0.000 0.776 212 G HN 0.447 nan 8.290 nan 0.000 0.542 213 Q N -0.154 119.384 119.800 -0.438 0.000 2.165 213 Q HA 0.100 4.441 4.340 0.001 0.000 0.197 213 Q C 2.344 178.105 176.000 -0.398 0.000 0.952 213 Q CA 0.876 56.391 55.803 -0.481 0.000 0.848 213 Q CB -0.055 28.194 28.738 -0.816 0.000 0.931 213 Q HN 0.510 nan 8.270 nan 0.000 0.470 214 K N -0.184 119.925 120.400 -0.485 0.000 2.076 214 K HA -0.086 4.234 4.320 0.001 0.000 0.204 214 K C 0.886 177.080 176.600 -0.676 0.000 1.051 214 K CA 1.130 57.025 56.287 -0.654 0.000 0.949 214 K CB 0.196 32.143 32.500 -0.922 0.000 0.726 214 K HN 0.126 nan 8.250 nan 0.000 0.443 215 Y N -1.440 118.779 120.300 -0.134 0.000 2.527 215 Y HA 0.303 4.853 4.550 0.001 0.000 0.247 215 Y C 0.863 176.713 175.900 -0.083 0.000 1.138 215 Y CA -0.186 57.856 58.100 -0.097 0.000 1.228 215 Y CB 1.426 39.835 38.460 -0.086 0.000 1.252 215 Y HN 0.205 nan 8.280 nan 0.000 0.531 216 G N 1.449 110.253 108.800 0.006 0.000 2.249 216 G HA2 -0.268 3.692 3.960 0.001 0.000 0.273 216 G HA3 -0.268 3.692 3.960 0.001 0.000 0.273 216 G C -0.345 174.568 174.900 0.021 0.000 1.036 216 G CA 0.384 45.483 45.100 -0.002 0.000 0.824 216 G HN 0.169 nan 8.290 nan 0.000 0.504 217 V N 0.708 120.648 119.914 0.044 0.000 2.427 217 V HA 0.449 4.569 4.120 0.001 0.000 0.286 217 V C 1.109 177.206 176.094 0.004 0.000 1.034 217 V CA -0.870 61.445 62.300 0.024 0.000 0.893 217 V CB 1.393 33.231 31.823 0.026 0.000 0.982 217 V HN 0.465 nan 8.190 nan 0.000 0.452 218 R N 3.054 123.549 120.500 -0.008 0.000 2.641 218 R HA 0.601 4.941 4.340 0.001 0.000 0.269 218 R C -1.137 175.162 176.300 -0.002 0.000 1.074 218 R CA -0.364 55.731 56.100 -0.009 0.000 1.133 218 R CB 0.997 31.279 30.300 -0.030 0.000 1.029 218 R HN 0.489 nan 8.270 nan 0.000 0.488 219 V N 2.902 122.825 119.914 0.015 0.000 2.567 219 V HA 0.315 4.435 4.120 0.001 0.000 0.298 219 V C -0.717 175.416 176.094 0.065 0.000 1.047 219 V CA -0.968 61.362 62.300 0.050 0.000 0.880 219 V CB 1.561 33.403 31.823 0.031 0.000 1.009 219 V HN 0.784 nan 8.190 nan 0.000 0.429 220 N N 2.198 120.939 118.700 0.068 0.000 2.405 220 N HA 0.878 5.618 4.740 0.001 0.000 0.285 220 N C -0.669 174.846 175.510 0.007 0.000 1.262 220 N CA -0.425 52.636 53.050 0.020 0.000 0.773 220 N CB 2.847 41.312 38.487 -0.036 0.000 1.490 220 N HN 0.793 nan 8.380 nan 0.000 0.486 221 A N 0.647 123.438 122.820 -0.048 0.000 2.380 221 A HA 0.748 5.068 4.320 0.001 0.000 0.315 221 A C -0.731 176.765 177.584 -0.146 0.000 1.101 221 A CA -0.574 51.398 52.037 -0.109 0.000 0.771 221 A CB 0.852 19.782 19.000 -0.117 0.000 1.287 221 A HN 0.596 nan 8.150 nan 0.000 0.436 222 I N 1.413 121.884 120.570 -0.166 0.000 2.339 222 I HA 0.249 4.419 4.170 0.001 0.000 0.290 222 I C 0.522 176.514 176.117 -0.207 0.000 0.994 222 I CA -0.211 60.974 61.300 -0.191 0.000 1.191 222 I CB 1.884 39.775 38.000 -0.182 0.000 1.343 222 I HN 0.550 nan 8.210 nan 0.000 0.458 223 S N 5.492 121.024 115.700 -0.280 0.000 2.448 223 S HA 0.652 5.122 4.470 0.001 0.000 0.279 223 S C -0.088 174.490 174.600 -0.037 0.000 1.195 223 S CA -0.525 57.571 58.200 -0.173 0.000 1.051 223 S CB 0.271 63.303 63.200 -0.280 0.000 0.948 223 S HN 0.651 nan 8.310 nan 0.000 0.493 224 A N 4.090 126.922 122.820 0.021 0.000 2.337 224 A HA 0.839 5.159 4.320 0.001 0.000 0.331 224 A C 0.588 178.301 177.584 0.215 0.000 1.137 224 A CA -0.438 51.602 52.037 0.006 0.000 0.807 224 A CB 0.939 19.771 19.000 -0.281 0.000 1.250 224 A HN 0.917 nan 8.150 nan 0.000 0.468 225 G N 0.442 109.366 108.800 0.207 0.000 2.616 225 G HA2 0.540 4.500 3.960 0.001 0.000 0.268 225 G HA3 0.540 4.500 3.960 0.001 0.000 0.268 225 G C -2.487 172.569 174.900 0.260 0.000 1.213 225 G CA -1.216 44.047 45.100 0.271 0.000 0.926 225 G HN 0.574 nan 8.290 nan 0.000 0.523 226 P HA 0.302 nan 4.420 nan 0.000 0.271 226 P C -0.867 176.474 177.300 0.068 0.000 1.216 226 P CA -0.130 63.013 63.100 0.073 0.000 0.776 226 P CB 1.460 33.184 31.700 0.039 0.000 0.881 227 L N 1.824 123.034 121.223 -0.022 0.000 2.505 227 L HA 0.402 4.743 4.340 0.001 0.000 0.266 227 L C -0.002 176.762 176.870 -0.178 0.000 0.954 227 L CA -0.660 54.095 54.840 -0.142 0.000 0.852 227 L CB 2.096 43.908 42.059 -0.412 0.000 1.282 227 L HN 0.130 nan 8.230 nan 0.000 0.403 228 K N 3.038 123.343 120.400 -0.157 0.000 2.686 228 K HA 0.215 4.536 4.320 0.001 0.000 0.244 228 K C 0.163 176.663 176.600 -0.167 0.000 1.262 228 K CA 0.150 56.354 56.287 -0.139 0.000 1.199 228 K CB -0.254 32.169 32.500 -0.128 0.000 1.428 228 K HN 0.774 nan 8.250 nan 0.000 0.247 229 S N 0.419 116.013 115.700 -0.176 0.000 2.617 229 S HA 0.169 4.639 4.470 0.001 0.000 0.259 229 S C 1.155 175.710 174.600 -0.075 0.000 1.301 229 S CA -0.674 57.443 58.200 -0.139 0.000 0.984 229 S CB 1.126 64.222 63.200 -0.174 0.000 0.954 229 S HN 0.442 nan 8.310 nan 0.000 0.572 230 R N 0.482 120.962 120.500 -0.034 0.000 2.115 230 R HA 0.011 4.351 4.340 0.001 0.000 0.226 230 R C 2.497 178.772 176.300 -0.042 0.000 1.100 230 R CA 1.250 57.338 56.100 -0.021 0.000 0.980 230 R CB -1.446 28.855 30.300 0.001 0.000 0.875 230 R HN 0.817 nan 8.270 nan 0.000 0.445 231 A N 1.387 124.169 122.820 -0.063 0.000 1.969 231 A HA -0.003 4.317 4.320 0.001 0.000 0.218 231 A C 2.331 179.877 177.584 -0.064 0.000 1.169 231 A CA 1.544 53.535 52.037 -0.076 0.000 0.635 231 A CB -0.325 18.613 19.000 -0.103 0.000 0.810 231 A HN 0.333 nan 8.150 nan 0.000 0.445 232 A N -0.669 122.118 122.820 -0.054 0.000 1.970 232 A HA 0.048 4.368 4.320 0.001 0.000 0.216 232 A C 2.299 179.883 177.584 -0.001 0.000 1.170 232 A CA 1.620 53.644 52.037 -0.021 0.000 0.645 232 A CB -0.570 18.413 19.000 -0.029 0.000 0.816 232 A HN 0.422 nan 8.150 nan 0.000 0.447 233 S N 0.087 115.773 115.700 -0.024 0.000 2.447 233 S HA 0.067 4.538 4.470 0.001 0.000 0.233 233 S C 1.858 176.451 174.600 -0.011 0.000 1.006 233 S CA 0.816 59.005 58.200 -0.019 0.000 0.957 233 S CB -0.193 62.986 63.200 -0.034 0.000 0.773 233 S HN 0.738 nan 8.310 nan 0.000 0.507 234 A N 0.664 123.471 122.820 -0.021 0.000 2.259 234 A HA 0.323 4.644 4.320 0.001 0.000 0.208 234 A C 0.577 178.143 177.584 -0.030 0.000 1.201 234 A CA -0.041 51.982 52.037 -0.024 0.000 0.824 234 A CB -0.409 18.572 19.000 -0.032 0.000 0.838 234 A HN 0.437 nan 8.150 nan 0.000 0.485 235 I N -0.103 120.453 120.570 -0.023 0.000 2.312 235 I HA 0.431 4.601 4.170 0.001 0.000 0.291 235 I C 1.404 177.535 176.117 0.023 0.000 1.031 235 I CA 0.637 61.913 61.300 -0.040 0.000 1.293 235 I CB 0.872 38.809 38.000 -0.105 0.000 1.403 235 I HN 0.341 nan 8.210 nan 0.000 0.484 236 G N 4.488 113.295 108.800 0.012 0.000 2.179 236 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 236 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 236 G C 0.667 175.583 174.900 0.026 0.000 0.977 236 G CA -0.105 45.019 45.100 0.040 0.000 0.641 236 G HN 0.599 nan 8.290 nan 0.000 0.533 241 K N 1.166 121.530 120.400 -0.061 0.000 2.244 241 K HA 0.610 4.930 4.320 0.001 0.000 0.260 241 K C -1.259 175.227 176.600 -0.191 0.000 0.951 241 K CA -0.071 56.111 56.287 -0.175 0.000 0.826 241 K CB 1.485 33.849 32.500 -0.227 0.000 1.108 241 K HN 0.654 nan 8.250 nan 0.000 0.433 242 S N 2.738 118.275 115.700 -0.272 0.000 2.705 242 S HA 0.314 4.784 4.470 0.001 0.000 0.280 242 S C 0.473 175.097 174.600 0.041 0.000 1.174 242 S CA -0.883 57.303 58.200 -0.024 0.000 0.823 242 S CB 0.266 63.476 63.200 0.017 0.000 1.162 242 S HN 0.562 nan 8.310 nan 0.000 0.487 243 F N 0.947 120.933 119.950 0.060 0.000 2.063 243 F HA -0.205 4.323 4.527 0.001 0.000 0.297 243 F C 1.899 177.741 175.800 0.069 0.000 1.099 243 F CA 2.431 60.495 58.000 0.107 0.000 1.220 243 F CB -0.366 38.679 39.000 0.076 0.000 0.972 243 F HN 0.588 nan 8.300 nan 0.000 0.487 244 I N 0.478 121.121 120.570 0.121 0.000 2.353 244 I HA -0.226 3.944 4.170 0.001 0.000 0.248 244 I C 1.957 178.014 176.117 -0.099 0.000 1.119 244 I CA 1.573 62.878 61.300 0.008 0.000 1.417 244 I CB -0.823 37.216 38.000 0.064 0.000 1.078 244 I HN 0.119 nan 8.210 nan 0.000 0.421 245 D N -0.337 119.973 120.400 -0.149 0.000 2.097 245 D HA -0.222 4.418 4.640 0.001 0.000 0.195 245 D C 2.188 178.373 176.300 -0.192 0.000 0.989 245 D CA 1.760 55.629 54.000 -0.218 0.000 0.827 245 D CB -0.410 40.183 40.800 -0.345 0.000 0.966 245 D HN 0.465 nan 8.370 nan 0.000 0.456 246 Y N 1.197 121.448 120.300 -0.081 0.000 2.242 246 Y HA -0.115 4.435 4.550 0.001 0.000 0.291 246 Y C 2.558 178.407 175.900 -0.084 0.000 1.137 246 Y CA 0.608 58.664 58.100 -0.073 0.000 1.181 246 Y CB -0.142 38.266 38.460 -0.087 0.000 0.989 246 Y HN -0.081 nan 8.280 nan 0.000 0.527 247 A N 0.642 123.414 122.820 -0.080 0.000 1.883 247 A HA -0.218 4.102 4.320 0.001 0.000 0.217 247 A C 2.151 179.773 177.584 0.063 0.000 1.186 247 A CA 1.903 53.878 52.037 -0.103 0.000 0.624 247 A CB -1.062 17.778 19.000 -0.266 0.000 0.822 247 A HN 0.500 nan 8.150 nan 0.000 0.444 248 I N -0.119 120.472 120.570 0.036 0.000 2.226 248 I HA -0.248 3.923 4.170 0.001 0.000 0.245 248 I C 1.910 178.108 176.117 0.134 0.000 1.100 248 I CA 1.501 62.846 61.300 0.075 0.000 1.374 248 I CB -0.388 37.619 38.000 0.012 0.000 1.057 248 I HN 0.304 nan 8.210 nan 0.000 0.413 249 D N -0.003 120.472 120.400 0.125 0.000 2.084 249 D HA -0.237 4.403 4.640 0.001 0.000 0.196 249 D C 1.946 178.370 176.300 0.208 0.000 0.985 249 D CA 1.358 55.452 54.000 0.157 0.000 0.826 249 D CB -0.628 40.261 40.800 0.148 0.000 0.978 249 D HN 0.302 nan 8.370 nan 0.000 0.456 250 Y N 1.713 122.068 120.300 0.092 0.000 2.102 250 Y HA -0.307 4.244 4.550 0.001 0.000 0.280 250 Y C 2.659 178.604 175.900 0.074 0.000 1.178 250 Y CA 2.131 60.271 58.100 0.066 0.000 1.146 250 Y CB -0.494 37.985 38.460 0.033 0.000 0.968 250 Y HN -0.096 nan 8.280 nan 0.000 0.504 251 S N -1.221 114.686 115.700 0.345 0.000 2.368 251 S HA -0.245 4.226 4.470 0.001 0.000 0.224 251 S C 1.954 176.636 174.600 0.136 0.000 1.029 251 S CA 1.141 59.487 58.200 0.244 0.000 0.988 251 S CB -0.955 62.388 63.200 0.237 0.000 0.838 251 S HN 0.636 nan 8.310 nan 0.000 0.462 252 Y N 2.892 123.223 120.300 0.052 0.000 2.102 252 Y HA -0.175 4.375 4.550 0.000 0.000 0.280 252 Y C 2.080 177.969 175.900 -0.018 0.000 1.178 252 Y CA 2.311 60.423 58.100 0.021 0.000 1.146 252 Y CB -0.394 38.079 38.460 0.021 0.000 0.968 252 Y HN 0.373 nan 8.280 nan 0.000 0.504 253 N N -0.450 118.260 118.700 0.016 0.000 2.416 253 N HA -0.048 4.692 4.740 0.001 0.000 0.177 253 N C 0.610 176.015 175.510 -0.176 0.000 1.036 253 N CA 1.204 54.204 53.050 -0.084 0.000 0.901 253 N CB -0.198 38.252 38.487 -0.062 0.000 0.976 253 N HN 0.523 nan 8.380 nan 0.000 0.444 254 N N -0.566 118.009 118.700 -0.208 0.000 2.181 254 N HA 0.227 4.967 4.740 0.001 0.000 0.207 254 N C -0.240 175.205 175.510 -0.110 0.000 1.182 254 N CA -0.172 52.744 53.050 -0.224 0.000 0.893 254 N CB 1.001 39.213 38.487 -0.458 0.000 1.032 254 N HN 0.027 nan 8.380 nan 0.000 0.513 255 A N 1.108 123.882 122.820 -0.077 0.000 2.304 255 A HA 0.428 4.748 4.320 0.001 0.000 0.301 255 A C -1.447 176.101 177.584 -0.060 0.000 1.132 255 A CA -1.266 50.751 52.037 -0.033 0.000 0.819 255 A CB 0.441 19.445 19.000 0.007 0.000 1.094 255 A HN -0.077 nan 8.150 nan 0.000 0.492 256 P HA -0.122 nan 4.420 nan 0.000 0.216 256 P C -0.080 177.191 177.300 -0.048 0.000 1.154 256 P CA 1.211 64.288 63.100 -0.038 0.000 0.865 256 P CB -0.043 31.649 31.700 -0.013 0.000 0.789 257 L N -0.306 120.894 121.223 -0.039 0.000 2.264 257 L HA 0.325 4.666 4.340 0.001 0.000 0.289 257 L C 0.881 177.684 176.870 -0.111 0.000 1.044 257 L CA -0.738 54.071 54.840 -0.052 0.000 0.807 257 L CB 1.191 43.242 42.059 -0.014 0.000 1.192 257 L HN -0.139 nan 8.230 nan 0.000 0.425 258 R N 5.947 126.340 120.500 -0.178 0.000 2.287 258 R HA 0.437 4.777 4.340 0.001 0.000 0.327 258 R C -0.783 175.340 176.300 -0.295 0.000 1.109 258 R CA -0.345 55.519 56.100 -0.394 0.000 1.013 258 R CB 0.268 30.314 30.300 -0.423 0.000 1.126 258 R HN 0.815 nan 8.270 nan 0.000 0.503 259 R N 1.476 121.877 120.500 -0.167 0.000 2.712 259 R HA 0.272 4.612 4.340 0.001 0.000 0.272 259 R C -1.604 174.869 176.300 0.288 0.000 1.032 259 R CA -1.056 55.118 56.100 0.123 0.000 0.874 259 R CB 0.689 31.034 30.300 0.075 0.000 1.256 259 R HN 0.235 nan 8.270 nan 0.000 0.468 260 D N 1.387 121.967 120.400 0.301 0.000 2.389 260 D HA 0.108 4.748 4.640 0.001 0.000 0.247 260 D C -0.502 175.917 176.300 0.199 0.000 1.128 260 D CA -0.147 53.995 54.000 0.238 0.000 0.884 260 D CB 1.385 42.280 40.800 0.158 0.000 1.194 260 D HN 0.191 nan 8.370 nan 0.000 0.441 261 L N 4.260 125.596 121.223 0.189 0.000 2.278 261 L HA 0.094 4.435 4.340 0.001 0.000 0.287 261 L C -0.178 176.811 176.870 0.199 0.000 1.072 261 L CA -0.028 54.926 54.840 0.190 0.000 0.819 261 L CB 0.270 42.439 42.059 0.183 0.000 1.176 261 L HN 0.347 nan 8.230 nan 0.000 0.435 262 H N 2.471 121.621 119.070 0.133 0.000 2.463 262 H HA 0.146 4.703 4.556 0.001 0.000 0.332 262 H C 1.081 176.526 175.328 0.195 0.000 1.127 262 H CA 0.419 56.543 56.048 0.126 0.000 1.238 262 H CB 1.826 31.656 29.762 0.113 0.000 1.478 262 H HN 0.859 nan 8.280 nan 0.000 0.499 263 S N 2.842 118.374 115.700 -0.280 0.000 2.407 263 S HA -0.210 4.260 4.470 0.001 0.000 0.235 263 S C 1.002 175.788 174.600 0.310 0.000 1.036 263 S CA 1.816 60.032 58.200 0.027 0.000 1.013 263 S CB -0.014 63.096 63.200 -0.149 0.000 0.820 263 S HN 0.673 nan 8.310 nan 0.000 0.476 264 D N 1.708 122.377 120.400 0.448 0.000 2.264 264 D HA -0.027 4.613 4.640 0.001 0.000 0.208 264 D C 1.406 177.890 176.300 0.306 0.000 0.966 264 D CA 1.028 55.347 54.000 0.533 0.000 0.864 264 D CB -0.452 40.727 40.800 0.631 0.000 0.933 264 D HN 0.491 nan 8.370 nan 0.000 0.499 265 D N 0.191 120.757 120.400 0.276 0.000 2.097 265 D HA -0.098 4.543 4.640 0.001 0.000 0.195 265 D C 2.266 178.597 176.300 0.052 0.000 0.989 265 D CA 0.454 54.543 54.000 0.148 0.000 0.827 265 D CB -0.262 40.638 40.800 0.167 0.000 0.966 265 D HN 0.083 nan 8.370 nan 0.000 0.456 266 V N 1.035 120.983 119.914 0.057 0.000 2.515 266 V HA -0.117 4.004 4.120 0.001 0.000 0.250 266 V C 2.483 178.531 176.094 -0.076 0.000 1.058 266 V CA 1.827 64.068 62.300 -0.098 0.000 1.064 266 V CB -0.883 30.698 31.823 -0.404 0.000 0.675 266 V HN 0.230 nan 8.190 nan 0.000 0.461 267 G N 0.382 109.179 108.800 -0.005 0.000 2.459 267 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 267 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 267 G C 1.657 176.257 174.900 -0.500 0.000 1.183 267 G CA 0.998 46.030 45.100 -0.114 0.000 0.776 267 G HN 0.559 nan 8.290 nan 0.000 0.552 268 G N 1.183 109.595 108.800 -0.647 0.000 2.459 268 G HA2 -0.018 3.942 3.960 0.001 0.000 0.217 268 G HA3 -0.018 3.942 3.960 0.001 0.000 0.217 268 G C 2.109 176.920 174.900 -0.148 0.000 1.183 268 G CA 1.809 46.635 45.100 -0.458 0.000 0.776 268 G HN 0.717 nan 8.290 nan 0.000 0.552 269 A N 1.212 123.985 122.820 -0.078 0.000 1.908 269 A HA 0.174 4.495 4.320 0.001 0.000 0.218 269 A C 2.859 180.474 177.584 0.051 0.000 1.181 269 A CA 2.554 54.609 52.037 0.029 0.000 0.627 269 A CB -0.935 18.062 19.000 -0.005 0.000 0.818 269 A HN 0.932 nan 8.150 nan 0.000 0.445 270 A N -0.336 122.461 122.820 -0.039 0.000 1.883 270 A HA -0.141 4.179 4.320 0.001 0.000 0.217 270 A C 2.219 179.788 177.584 -0.024 0.000 1.186 270 A CA 1.593 53.603 52.037 -0.044 0.000 0.624 270 A CB -0.713 18.252 19.000 -0.058 0.000 0.822 270 A HN 0.569 nan 8.150 nan 0.000 0.444 271 L N -1.509 119.702 121.223 -0.020 0.000 2.043 271 L HA -0.209 4.131 4.340 0.001 0.000 0.212 271 L C 2.471 179.377 176.870 0.061 0.000 1.075 271 L CA 2.369 57.221 54.840 0.020 0.000 0.752 271 L CB -0.375 41.699 42.059 0.025 0.000 0.891 271 L HN 0.616 nan 8.230 nan 0.000 0.432 272 F N 0.389 120.313 119.950 -0.043 0.000 2.075 272 F HA -0.256 4.271 4.527 0.001 0.000 0.297 272 F C 2.119 177.908 175.800 -0.018 0.000 1.113 272 F CA 1.572 59.557 58.000 -0.025 0.000 1.218 272 F CB -0.175 38.808 39.000 -0.029 0.000 0.984 272 F HN -0.067 nan 8.300 nan 0.000 0.472 273 L N 0.449 121.411 121.223 -0.435 0.000 2.456 273 L HA -0.127 4.213 4.340 0.001 0.000 0.224 273 L C 1.325 178.017 176.870 -0.297 0.000 1.148 273 L CA 0.594 55.125 54.840 -0.516 0.000 0.825 273 L CB -0.360 41.553 42.059 -0.244 0.000 0.937 273 L HN 0.334 nan 8.230 nan 0.000 0.450 274 L N -1.715 119.396 121.223 -0.187 0.000 2.808 274 L HA 0.166 4.507 4.340 0.001 0.000 0.246 274 L C 0.907 177.727 176.870 -0.083 0.000 1.153 274 L CA -0.237 54.540 54.840 -0.105 0.000 0.956 274 L CB 0.232 42.258 42.059 -0.055 0.000 1.270 274 L HN 0.143 nan 8.230 nan 0.000 0.528 275 S N -2.060 113.575 115.700 -0.108 0.000 2.704 275 S HA 0.531 5.002 4.470 0.001 0.000 0.305 275 S C -2.112 172.457 174.600 -0.051 0.000 1.107 275 S CA -1.298 56.875 58.200 -0.045 0.000 0.993 275 S CB 1.669 64.880 63.200 0.019 0.000 1.110 275 S HN -0.226 nan 8.310 nan 0.000 0.534 276 P HA 0.035 nan 4.420 nan 0.000 0.222 276 P C 1.287 178.605 177.300 0.031 0.000 1.147 276 P CA 0.750 63.854 63.100 0.006 0.000 0.790 276 P CB -0.127 31.587 31.700 0.024 0.000 0.780 277 L N -1.344 119.925 121.223 0.077 0.000 2.447 277 L HA -0.135 4.205 4.340 0.001 0.000 0.225 277 L C 1.671 178.645 176.870 0.174 0.000 1.148 277 L CA 1.206 56.148 54.840 0.169 0.000 0.808 277 L CB -0.776 41.466 42.059 0.304 0.000 0.928 277 L HN 0.002 nan 8.230 nan 0.000 0.448 278 A N -0.019 122.758 122.820 -0.072 0.000 2.574 278 A HA 0.139 4.459 4.320 0.001 0.000 0.283 278 A C 1.839 179.355 177.584 -0.114 0.000 1.270 278 A CA -0.497 51.397 52.037 -0.238 0.000 0.945 278 A CB -0.245 18.307 19.000 -0.747 0.000 1.127 278 A HN 0.418 nan 8.150 nan 0.000 0.522 279 R N -1.036 119.442 120.500 -0.035 0.000 2.193 279 R HA 0.009 4.350 4.340 0.001 0.000 0.229 279 R C 1.361 177.657 176.300 -0.006 0.000 1.110 279 R CA 1.535 57.623 56.100 -0.020 0.000 0.988 279 R CB -0.333 29.969 30.300 0.004 0.000 0.871 279 R HN 0.296 nan 8.270 nan 0.000 0.458 280 A N 1.149 123.975 122.820 0.010 0.000 2.308 280 A HA 0.270 4.590 4.320 0.001 0.000 0.217 280 A C 0.357 177.953 177.584 0.021 0.000 1.216 280 A CA -0.291 51.760 52.037 0.023 0.000 0.864 280 A CB 0.614 19.638 19.000 0.040 0.000 0.902 280 A HN 0.087 nan 8.150 nan 0.000 0.499 281 V N 0.784 120.694 119.914 -0.008 0.000 2.364 281 V HA 0.578 4.699 4.120 0.001 0.000 0.272 281 V C 0.121 176.197 176.094 -0.030 0.000 1.036 281 V CA 0.028 62.319 62.300 -0.014 0.000 0.880 281 V CB 0.781 32.566 31.823 -0.062 0.000 0.991 281 V HN 0.298 nan 8.190 nan 0.000 0.460 282 S N 2.837 118.539 115.700 0.003 0.000 2.570 282 S HA 0.676 5.147 4.470 0.001 0.000 0.270 282 S C 0.613 175.232 174.600 0.032 0.000 1.149 282 S CA 0.433 58.641 58.200 0.013 0.000 0.837 282 S CB 1.731 64.947 63.200 0.026 0.000 1.124 282 S HN 1.716 nan 8.310 nan 0.000 0.465 283 G N 0.730 109.554 108.800 0.039 0.000 2.184 283 G HA2 -0.210 3.750 3.960 0.001 0.000 0.264 283 G HA3 -0.210 3.750 3.960 0.001 0.000 0.264 283 G C 0.130 175.045 174.900 0.026 0.000 0.975 283 G CA 0.339 45.467 45.100 0.047 0.000 0.642 283 G HN 1.019 nan 8.290 nan 0.000 0.536 284 V N 1.286 121.206 119.914 0.009 0.000 2.649 284 V HA 0.504 4.624 4.120 0.001 0.000 0.292 284 V C 0.872 176.935 176.094 -0.052 0.000 1.055 284 V CA 0.520 62.815 62.300 -0.009 0.000 1.023 284 V CB 1.643 33.468 31.823 0.002 0.000 0.992 284 V HN 0.270 nan 8.190 nan 0.000 0.480 285 T N 6.642 121.137 114.554 -0.098 0.000 2.811 285 T HA 0.359 4.709 4.350 0.001 0.000 0.309 285 T C -0.398 174.107 174.700 -0.326 0.000 1.005 285 T CA -0.123 61.840 62.100 -0.228 0.000 0.955 285 T CB 0.312 69.001 68.868 -0.298 0.000 0.970 285 T HN 0.375 nan 8.240 nan 0.000 0.496 286 L N 5.155 126.223 121.223 -0.259 0.000 2.264 286 L HA 0.438 4.778 4.340 0.001 0.000 0.289 286 L C -0.980 175.723 176.870 -0.279 0.000 1.044 286 L CA -0.669 54.057 54.840 -0.190 0.000 0.807 286 L CB 0.083 42.116 42.059 -0.042 0.000 1.192 286 L HN 0.536 nan 8.230 nan 0.000 0.425 287 Y N 4.629 124.839 120.300 -0.151 0.000 2.436 287 Y HA 0.358 4.909 4.550 0.000 0.000 0.343 287 Y C 0.210 175.978 175.900 -0.219 0.000 1.008 287 Y CA -0.307 57.634 58.100 -0.264 0.000 1.241 287 Y CB 0.885 38.966 38.460 -0.632 0.000 1.153 287 Y HN 0.311 nan 8.280 nan 0.000 0.521 288 V N 4.109 124.020 119.914 -0.005 0.000 2.235 288 V HA 0.201 4.321 4.120 0.001 0.000 0.266 288 V C -0.520 175.593 176.094 0.031 0.000 1.055 288 V CA -0.534 61.758 62.300 -0.013 0.000 0.844 288 V CB 0.485 32.273 31.823 -0.058 0.000 1.097 288 V HN 0.899 nan 8.190 nan 0.000 0.453 289 D N 1.441 121.868 120.400 0.044 0.000 2.755 289 D HA 0.059 4.699 4.640 0.001 0.000 0.293 289 D C 0.472 176.823 176.300 0.085 0.000 1.642 289 D CA -0.418 53.635 54.000 0.089 0.000 0.825 289 D CB -0.405 40.460 40.800 0.108 0.000 1.303 289 D HN 0.237 nan 8.370 nan 0.000 0.434 290 N N 0.647 119.386 118.700 0.065 0.000 2.778 290 N HA -0.167 4.573 4.740 0.001 0.000 0.249 290 N C 1.259 176.806 175.510 0.062 0.000 1.069 290 N CA 1.892 54.976 53.050 0.057 0.000 0.831 290 N CB -1.455 37.066 38.487 0.057 0.000 1.142 290 N HN 0.875 nan 8.380 nan 0.000 0.573 291 G N -1.056 107.801 108.800 0.094 0.000 2.176 291 G HA2 -0.340 3.621 3.960 0.001 0.000 0.232 291 G HA3 -0.340 3.621 3.960 0.001 0.000 0.232 291 G C 0.813 175.851 174.900 0.230 0.000 0.986 291 G CA 0.524 45.745 45.100 0.202 0.000 0.643 291 G HN 0.414 nan 8.290 nan 0.000 0.522 292 L N 1.520 122.831 121.223 0.146 0.000 2.051 292 L HA -0.080 4.260 4.340 0.001 0.000 0.214 292 L C 2.689 179.594 176.870 0.058 0.000 1.076 292 L CA 3.364 58.265 54.840 0.102 0.000 0.758 292 L CB -0.946 41.186 42.059 0.123 0.000 0.890 292 L HN 0.743 nan 8.230 nan 0.000 0.433 293 H N -2.066 116.863 119.070 -0.236 0.000 2.431 293 H HA -0.129 4.428 4.556 0.001 0.000 0.297 293 H C 1.781 176.926 175.328 -0.306 0.000 1.115 293 H CA 1.184 56.966 56.048 -0.444 0.000 1.277 293 H CB -0.521 28.571 29.762 -1.117 0.000 1.372 293 H HN 0.386 nan 8.280 nan 0.000 0.516 294 A N 1.631 124.006 122.820 -0.742 0.000 2.167 294 A HA 0.106 4.427 4.320 0.001 0.000 0.214 294 A C 1.010 178.429 177.584 -0.275 0.000 1.151 294 A CA 0.217 51.876 52.037 -0.630 0.000 0.735 294 A CB -0.112 18.563 19.000 -0.542 0.000 0.802 294 A HN 0.285 nan 8.150 nan 0.000 0.467 295 M N -0.543 118.957 119.600 -0.167 0.000 2.235 295 M HA 0.311 4.791 4.480 0.001 0.000 0.351 295 M C 1.203 177.459 176.300 -0.073 0.000 1.178 295 M CA -0.176 55.070 55.300 -0.091 0.000 1.143 295 M CB 0.479 33.055 32.600 -0.041 0.000 1.530 295 M HN 0.155 nan 8.290 nan 0.000 0.461 296 G N 1.383 110.150 108.800 -0.056 0.000 3.233 296 G HA2 0.200 4.160 3.960 0.001 0.000 0.234 296 G HA3 0.200 4.160 3.960 0.001 0.000 0.234 296 G C 0.263 175.154 174.900 -0.014 0.000 1.137 296 G CA 0.070 45.148 45.100 -0.037 0.000 0.763 296 G HN 0.651 nan 8.290 nan 0.000 0.549 297 Q N -0.536 119.260 119.800 -0.006 0.000 2.468 297 Q HA 0.514 4.854 4.340 0.001 0.000 0.263 297 Q C -1.003 174.997 176.000 0.000 0.000 0.979 297 Q CA -0.808 54.996 55.803 0.003 0.000 0.932 297 Q CB 1.850 30.579 28.738 -0.014 0.000 1.462 297 Q HN 0.179 nan 8.270 nan 0.000 0.403 298 A N 1.672 124.501 122.820 0.015 0.000 2.498 298 A HA 0.305 4.626 4.320 0.001 0.000 0.239 298 A C 0.865 178.403 177.584 -0.077 0.000 1.068 298 A CA 0.390 52.392 52.037 -0.059 0.000 0.766 298 A CB 0.201 19.172 19.000 -0.048 0.000 1.003 298 A HN 0.846 nan 8.150 nan 0.000 0.497 299 V N -0.590 119.253 119.914 -0.118 0.000 3.621 299 V HA 0.142 4.262 4.120 0.001 0.000 0.285 299 V C 0.628 176.666 176.094 -0.093 0.000 1.346 299 V CA 1.146 63.392 62.300 -0.091 0.000 1.104 299 V CB -0.137 31.634 31.823 -0.086 0.000 0.913 299 V HN 0.839 nan 8.190 nan 0.000 0.432 300 D N 0.026 120.351 120.400 -0.125 0.000 2.501 300 D HA 0.168 4.808 4.640 0.001 0.000 0.226 300 D C 0.625 176.885 176.300 -0.068 0.000 1.198 300 D CA 0.024 53.966 54.000 -0.097 0.000 0.830 300 D CB 0.355 41.085 40.800 -0.116 0.000 1.014 300 D HN 0.320 nan 8.370 nan 0.000 0.496 301 S N 0.283 115.951 115.700 -0.053 0.000 2.562 301 S HA 0.103 4.573 4.470 0.001 0.000 0.281 301 S C 1.405 175.995 174.600 -0.016 0.000 1.333 301 S CA -0.411 57.776 58.200 -0.022 0.000 1.052 301 S CB 0.752 63.947 63.200 -0.009 0.000 0.884 301 S HN 0.200 nan 8.310 nan 0.000 0.506 302 R N 2.127 122.622 120.500 -0.008 0.000 2.200 302 R HA -0.069 4.271 4.340 0.001 0.000 0.234 302 R C 1.895 178.191 176.300 -0.006 0.000 1.127 302 R CA 1.593 57.689 56.100 -0.006 0.000 0.989 302 R CB -0.283 30.015 30.300 -0.003 0.000 0.869 302 R HN 0.582 nan 8.270 nan 0.000 0.459 303 S N 0.265 115.963 115.700 -0.004 0.000 2.562 303 S HA 0.060 4.530 4.470 0.001 0.000 0.221 303 S C 1.205 175.801 174.600 -0.006 0.000 0.975 303 S CA 0.518 58.716 58.200 -0.003 0.000 0.918 303 S CB 0.058 63.258 63.200 -0.000 0.000 0.772 303 S HN 0.243 nan 8.310 nan 0.000 0.531 304 M N 0.399 119.993 119.600 -0.010 0.000 2.385 304 M HA 0.726 5.207 4.480 0.001 0.000 0.241 304 M C -3.024 173.269 176.300 -0.012 0.000 0.892 304 M CA -1.745 53.548 55.300 -0.012 0.000 1.530 304 M CB -0.823 31.768 32.600 -0.015 0.000 1.325 304 M HN -0.260 nan 8.290 nan 0.000 0.803 305 P HA 0.771 nan 4.420 nan 0.000 0.339 305 P C -2.857 174.434 177.300 -0.015 0.000 1.349 305 P CA -0.611 62.481 63.100 -0.013 0.000 1.337 305 P CB 1.265 32.959 31.700 -0.010 0.000 2.276 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 306 P CB 0.000 31.694 31.700 -0.010 0.000 0.726