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 2v55_1_B DATA FIRST_RESID 20 DATA SEQUENCE QNVKCKIVVV GDSQCGKTAL LHVFAKDCFP ENYVPTVFEN YTASFEIDTQ DATA SEQUENCE RIELSLWDTS GSPYYDNVRP LSYPDSDAVL ICFDISRPET LDSVLKKWKG DATA SEQUENCE EIQEFCPNTK MLLVGCKSDL RTDVSTLVEL SNHRQTPVSY DQGANMAKQI DATA SEQUENCE GAATYIECSA LQSENSVRDI FHVATLACVN K 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.010 176.000 0.016 0.000 1.003 20 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 20 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 21 N N 0.196 118.906 118.700 0.015 0.000 2.344 21 N HA 0.361 5.101 4.740 -0.000 0.000 0.236 21 N C 0.366 175.893 175.510 0.028 0.000 1.279 21 N CA 0.070 53.131 53.050 0.019 0.000 0.882 21 N CB 1.160 39.656 38.487 0.015 0.000 1.110 21 N HN 0.736 nan 8.380 nan 0.000 0.436 22 V N 1.559 121.493 119.914 0.033 0.000 2.740 22 V HA 0.089 4.209 4.120 -0.000 0.000 0.303 22 V C 0.475 176.602 176.094 0.055 0.000 1.054 22 V CA 0.185 62.511 62.300 0.044 0.000 1.106 22 V CB 0.002 31.853 31.823 0.047 0.000 0.957 22 V HN 0.611 nan 8.190 nan 0.000 0.486 23 K N 3.718 124.154 120.400 0.060 0.000 2.579 23 K HA 0.627 4.947 4.320 -0.000 0.000 0.250 23 K C -0.906 175.744 176.600 0.083 0.000 0.952 23 K CA -0.520 55.809 56.287 0.071 0.000 0.857 23 K CB 1.476 34.014 32.500 0.065 0.000 1.123 23 K HN 0.772 nan 8.250 nan 0.000 0.433 24 C N 0.489 119.847 119.300 0.096 0.000 2.435 24 C HA 0.653 5.113 4.460 -0.000 0.000 0.333 24 C C -0.170 174.897 174.990 0.130 0.000 1.202 24 C CA -1.004 58.076 59.018 0.104 0.000 1.830 24 C CB 1.073 28.871 27.740 0.097 0.000 2.326 24 C HN 0.982 nan 8.230 nan 0.000 0.507 25 K N 2.290 122.777 120.400 0.144 0.000 2.182 25 K HA 0.749 5.069 4.320 -0.000 0.000 0.262 25 K C -1.496 175.226 176.600 0.203 0.000 0.957 25 K CA -0.440 55.972 56.287 0.208 0.000 0.842 25 K CB 0.896 33.536 32.500 0.233 0.000 1.099 25 K HN 0.912 nan 8.250 nan 0.000 0.438 26 I N 4.286 125.015 120.570 0.264 0.000 2.478 26 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 26 I C -0.777 175.508 176.117 0.279 0.000 1.042 26 I CA -1.157 60.269 61.300 0.209 0.000 1.067 26 I CB 2.108 40.208 38.000 0.166 0.000 1.233 26 I HN 0.250 nan 8.210 nan 0.000 0.431 27 V N 6.577 126.609 119.914 0.196 0.000 2.547 27 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 27 V C -0.131 176.017 176.094 0.090 0.000 1.040 27 V CA -0.780 61.633 62.300 0.190 0.000 0.913 27 V CB 2.233 34.158 31.823 0.169 0.000 0.992 27 V HN 0.400 nan 8.190 nan 0.000 0.449 28 V N 4.767 124.720 119.914 0.065 0.000 2.407 28 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 28 V C -0.203 175.842 176.094 -0.082 0.000 1.018 28 V CA -0.493 61.789 62.300 -0.030 0.000 0.842 28 V CB 1.742 33.548 31.823 -0.027 0.000 0.996 28 V HN 0.774 nan 8.190 nan 0.000 0.426 29 V N 1.782 121.586 119.914 -0.183 0.000 2.919 29 V HA 1.147 5.267 4.120 -0.000 0.000 0.316 29 V C 0.169 175.809 176.094 -0.756 0.000 1.077 29 V CA -0.387 61.699 62.300 -0.357 0.000 0.977 29 V CB 1.592 33.265 31.823 -0.249 0.000 1.039 29 V HN 1.261 nan 8.190 nan 0.000 0.441 30 G N 0.444 108.578 108.800 -1.110 0.000 2.402 30 G HA2 0.267 4.227 3.960 -0.000 0.000 0.301 30 G HA3 0.267 4.227 3.960 -0.000 0.000 0.301 30 G C -1.346 173.373 174.900 -0.301 0.000 1.615 30 G CA -0.815 43.629 45.100 -1.094 0.000 0.889 30 G HN 0.876 nan 8.290 nan 0.000 0.647 31 D N 0.556 121.058 120.400 0.170 0.000 2.622 31 D HA 0.065 4.705 4.640 -0.000 0.000 0.227 31 D C 0.924 177.365 176.300 0.236 0.000 1.159 31 D CA 1.019 55.280 54.000 0.435 0.000 0.865 31 D CB 0.575 41.593 40.800 0.364 0.000 1.207 31 D HN 0.257 nan 8.370 nan 0.000 0.492 32 S N 1.175 117.026 115.700 0.252 0.000 2.549 32 S HA -0.030 4.440 4.470 -0.000 0.000 0.286 32 S C 1.022 175.715 174.600 0.155 0.000 1.314 32 S CA 0.174 58.500 58.200 0.211 0.000 1.062 32 S CB 1.055 64.390 63.200 0.225 0.000 0.865 32 S HN 0.592 nan 8.310 nan 0.000 0.498 33 Q N -0.009 119.894 119.800 0.172 0.000 2.466 33 Q HA -0.211 4.129 4.340 -0.000 0.000 0.248 33 Q C 0.963 177.000 176.000 0.062 0.000 0.791 33 Q CA 1.033 56.892 55.803 0.094 0.000 1.225 33 Q CB -2.287 26.413 28.738 -0.063 0.000 1.418 33 Q HN 1.032 nan 8.270 nan 0.000 0.662 34 C N -2.803 116.536 119.300 0.064 0.000 2.539 34 C HA 0.661 5.121 4.460 -0.000 0.000 0.268 34 C C 1.618 176.601 174.990 -0.012 0.000 1.395 34 C CA 0.502 59.534 59.018 0.024 0.000 1.757 34 C CB -0.504 27.239 27.740 0.006 0.000 1.851 34 C HN 1.179 nan 8.230 nan 0.000 0.545 35 G N 0.950 109.758 108.800 0.014 0.000 2.151 35 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.156 35 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.156 35 G C 0.600 175.466 174.900 -0.057 0.000 1.017 35 G CA 0.250 45.345 45.100 -0.009 0.000 0.686 35 G HN 0.569 nan 8.290 nan 0.000 0.503 36 K N -0.366 120.009 120.400 -0.041 0.000 2.026 36 K HA -0.039 4.280 4.320 -0.000 0.000 0.208 36 K C 2.387 178.969 176.600 -0.030 0.000 1.048 36 K CA 1.880 58.134 56.287 -0.055 0.000 0.929 36 K CB -0.238 32.233 32.500 -0.047 0.000 0.713 36 K HN 0.311 nan 8.250 nan 0.000 0.439 37 T N 0.824 115.375 114.554 -0.005 0.000 3.055 37 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 37 T C 1.893 176.535 174.700 -0.096 0.000 1.111 37 T CA 0.764 62.865 62.100 0.003 0.000 1.118 37 T CB 0.005 68.890 68.868 0.029 0.000 0.909 37 T HN 0.264 nan 8.240 nan 0.000 0.501 38 A N 1.179 123.903 122.820 -0.160 0.000 1.969 38 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 38 A C 2.160 179.491 177.584 -0.421 0.000 1.169 38 A CA 0.979 52.762 52.037 -0.424 0.000 0.635 38 A CB -0.459 18.299 19.000 -0.405 0.000 0.810 38 A HN 0.527 nan 8.150 nan 0.000 0.445 39 L N -1.680 119.415 121.223 -0.213 0.000 2.362 39 L HA 0.257 4.597 4.340 -0.000 0.000 0.204 39 L C 2.005 178.862 176.870 -0.022 0.000 1.060 39 L CA 0.567 55.340 54.840 -0.110 0.000 0.827 39 L CB -0.072 41.941 42.059 -0.077 0.000 1.027 39 L HN 0.270 nan 8.230 nan 0.000 0.474 40 L N -0.295 120.891 121.223 -0.061 0.000 2.275 40 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 40 L C 2.523 179.060 176.870 -0.555 0.000 1.119 40 L CA 0.808 55.539 54.840 -0.182 0.000 0.790 40 L CB -0.657 41.316 42.059 -0.142 0.000 0.919 40 L HN 0.447 nan 8.230 nan 0.000 0.443 41 H N -0.980 117.756 119.070 -0.557 0.000 2.415 41 H HA -0.021 4.534 4.556 -0.000 0.000 0.297 41 H C 2.244 177.375 175.328 -0.328 0.000 1.048 41 H CA 1.130 56.846 56.048 -0.553 0.000 1.365 41 H CB 0.568 30.117 29.762 -0.353 0.000 1.421 41 H HN 0.069 nan 8.280 nan 0.000 0.533 42 V N 1.064 120.890 119.914 -0.147 0.000 2.295 42 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 42 V C 2.364 178.404 176.094 -0.091 0.000 1.049 42 V CA 2.046 64.293 62.300 -0.089 0.000 1.024 42 V CB -0.780 31.002 31.823 -0.068 0.000 0.648 42 V HN 0.314 nan 8.190 nan 0.000 0.447 43 F N 1.183 120.976 119.950 -0.262 0.000 2.187 43 F HA 0.078 4.605 4.527 -0.000 0.000 0.295 43 F C 2.016 177.581 175.800 -0.392 0.000 1.091 43 F CA 1.498 59.297 58.000 -0.335 0.000 1.308 43 F CB -0.293 38.352 39.000 -0.592 0.000 1.030 43 F HN 0.051 nan 8.300 nan 0.000 0.487 44 A N -0.658 121.820 122.820 -0.571 0.000 2.275 44 A HA 0.218 4.538 4.320 -0.000 0.000 0.212 44 A C 1.498 178.793 177.584 -0.481 0.000 1.201 44 A CA 0.198 51.867 52.037 -0.614 0.000 0.843 44 A CB -0.302 18.447 19.000 -0.418 0.000 0.873 44 A HN 0.456 nan 8.150 nan 0.000 0.492 45 K N -1.197 118.921 120.400 -0.470 0.000 2.585 45 K HA 0.078 4.398 4.320 -0.000 0.000 0.210 45 K C -0.403 176.053 176.600 -0.240 0.000 1.294 45 K CA 0.235 56.286 56.287 -0.394 0.000 1.025 45 K CB 0.841 32.946 32.500 -0.658 0.000 1.076 45 K HN 0.121 nan 8.250 nan 0.000 0.613 46 D N 1.481 121.755 120.400 -0.209 0.000 2.751 46 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 46 D C -1.106 175.178 176.300 -0.026 0.000 1.149 46 D CA 1.137 55.073 54.000 -0.106 0.000 0.682 46 D CB -1.265 39.474 40.800 -0.102 0.000 1.068 46 D HN 0.401 nan 8.370 nan 0.000 0.429 47 C N -1.864 117.447 119.300 0.017 0.000 3.181 47 C HA 0.665 5.125 4.460 -0.000 0.000 0.362 47 C C -0.274 174.849 174.990 0.223 0.000 1.125 47 C CA -1.626 57.463 59.018 0.119 0.000 1.265 47 C CB 0.472 28.281 27.740 0.115 0.000 1.632 47 C HN 0.142 nan 8.230 nan 0.000 0.525 48 F N 3.997 123.989 119.950 0.071 0.000 2.456 48 F HA 0.572 5.099 4.527 -0.000 0.000 0.358 48 F C -1.798 174.013 175.800 0.017 0.000 1.095 48 F CA -1.646 56.387 58.000 0.054 0.000 1.216 48 F CB 0.533 39.550 39.000 0.029 0.000 1.125 48 F HN 0.545 nan 8.300 nan 0.000 0.549 49 P HA -0.004 nan 4.420 nan 0.000 0.263 49 P C 0.532 177.974 177.300 0.238 0.000 1.195 49 P CA 0.250 63.400 63.100 0.083 0.000 0.762 49 P CB 0.569 32.207 31.700 -0.103 0.000 0.799 50 E N 2.611 122.867 120.200 0.093 0.000 2.072 50 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 50 E C 0.020 176.658 176.600 0.065 0.000 0.982 50 E CA 1.118 57.555 56.400 0.062 0.000 0.803 50 E CB 0.160 29.879 29.700 0.031 0.000 0.755 50 E HN 0.562 nan 8.360 nan 0.000 0.453 51 N N 0.195 118.929 118.700 0.057 0.000 2.399 51 N HA 0.040 4.779 4.740 -0.000 0.000 0.280 51 N C -0.796 174.771 175.510 0.094 0.000 1.008 51 N CA -0.452 52.643 53.050 0.074 0.000 0.894 51 N CB 1.297 39.809 38.487 0.042 0.000 1.273 51 N HN -0.019 nan 8.380 nan 0.000 0.486 52 Y N 2.340 122.662 120.300 0.035 0.000 2.610 52 Y HA 0.163 4.713 4.550 -0.000 0.000 0.332 52 Y C -0.791 175.123 175.900 0.024 0.000 1.201 52 Y CA 0.286 58.408 58.100 0.036 0.000 1.465 52 Y CB 0.594 39.082 38.460 0.047 0.000 1.283 52 Y HN 0.272 nan 8.280 nan 0.000 0.563 53 V N 8.326 127.801 119.914 -0.732 0.000 2.733 53 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 53 V C -2.349 173.233 176.094 -0.853 0.000 1.084 53 V CA -2.010 59.920 62.300 -0.617 0.000 0.905 53 V CB 2.075 33.748 31.823 -0.251 0.000 1.010 53 V HN 0.725 nan 8.190 nan 0.000 0.424 54 P HA 0.137 nan 4.420 nan 0.000 0.263 54 P C 0.423 177.621 177.300 -0.170 0.000 1.276 54 P CA 0.144 63.070 63.100 -0.289 0.000 0.986 54 P CB -0.272 31.437 31.700 0.015 0.000 1.105 55 T N 0.047 114.500 114.554 -0.168 0.000 2.663 55 T HA 0.162 4.512 4.350 -0.000 0.000 0.325 55 T C 1.110 175.760 174.700 -0.083 0.000 1.059 55 T CA -0.315 61.728 62.100 -0.094 0.000 1.039 55 T CB 0.320 69.158 68.868 -0.050 0.000 0.996 55 T HN 0.090 nan 8.240 nan 0.000 0.539 56 V N -1.569 118.298 119.914 -0.079 0.000 4.491 56 V HA 0.460 4.580 4.120 -0.000 0.000 0.164 56 V C 0.078 176.221 176.094 0.082 0.000 1.146 56 V CA -0.533 61.677 62.300 -0.151 0.000 1.322 56 V CB -0.499 31.202 31.823 -0.203 0.000 1.741 56 V HN 0.813 nan 8.190 nan 0.000 0.542 57 F N -0.022 119.863 119.950 -0.110 0.000 2.541 57 F HA 0.802 5.329 4.527 -0.000 0.000 0.331 57 F C -0.142 175.644 175.800 -0.025 0.000 1.057 57 F CA -0.407 57.597 58.000 0.007 0.000 0.975 57 F CB 2.121 41.161 39.000 0.066 0.000 1.246 57 F HN 0.216 nan 8.300 nan 0.000 0.484 58 E N 1.152 121.390 120.200 0.063 0.000 2.552 58 E HA 0.111 4.460 4.350 -0.000 0.000 0.297 58 E C -1.618 174.734 176.600 -0.413 0.000 1.038 58 E CA -0.609 55.678 56.400 -0.189 0.000 0.856 58 E CB 1.208 30.743 29.700 -0.276 0.000 1.222 58 E HN 0.478 nan 8.360 nan 0.000 0.422 59 N N 4.134 122.472 118.700 -0.602 0.000 2.776 59 N HA 0.196 4.936 4.740 -0.000 0.000 0.245 59 N C -1.079 174.036 175.510 -0.660 0.000 1.121 59 N CA -0.180 52.363 53.050 -0.845 0.000 0.852 59 N CB 0.363 38.262 38.487 -0.980 0.000 1.142 59 N HN 0.370 nan 8.380 nan 0.000 0.514 60 Y N 0.912 121.002 120.300 -0.350 0.000 2.397 60 Y HA 0.062 4.612 4.550 -0.000 0.000 0.335 60 Y C 1.440 177.185 175.900 -0.257 0.000 1.213 60 Y CA 0.139 58.088 58.100 -0.253 0.000 1.391 60 Y CB 1.115 39.460 38.460 -0.192 0.000 1.293 60 Y HN 0.188 nan 8.280 nan 0.000 0.557 61 T N 2.976 117.504 114.554 -0.042 0.000 3.064 61 T HA 0.722 5.072 4.350 -0.000 0.000 0.367 61 T C -0.413 174.236 174.700 -0.084 0.000 1.202 61 T CA -0.530 61.521 62.100 -0.082 0.000 1.133 61 T CB -0.581 68.229 68.868 -0.097 0.000 1.074 61 T HN 0.800 nan 8.240 nan 0.000 0.519 62 A N 3.148 125.930 122.820 -0.063 0.000 2.624 62 A HA 1.006 5.326 4.320 -0.000 0.000 0.267 62 A C 0.060 177.625 177.584 -0.032 0.000 1.282 62 A CA -0.547 51.420 52.037 -0.116 0.000 0.934 62 A CB 0.983 19.938 19.000 -0.075 0.000 1.510 62 A HN 1.413 nan 8.150 nan 0.000 0.477 63 S N -1.628 114.067 115.700 -0.009 0.000 2.563 63 S HA 0.649 5.119 4.470 -0.000 0.000 0.279 63 S C -1.204 173.526 174.600 0.217 0.000 1.155 63 S CA -0.455 57.786 58.200 0.069 0.000 0.928 63 S CB 0.695 63.883 63.200 -0.020 0.000 1.107 63 S HN 1.161 nan 8.310 nan 0.000 0.462 64 F N 1.246 121.232 119.950 0.060 0.000 2.691 64 F HA 0.763 5.290 4.527 -0.000 0.000 0.334 64 F C -0.933 174.880 175.800 0.021 0.000 1.107 64 F CA -0.923 57.124 58.000 0.078 0.000 0.991 64 F CB 1.848 40.939 39.000 0.152 0.000 1.400 64 F HN 0.715 nan 8.300 nan 0.000 0.503 65 E N 3.450 123.100 120.200 -0.917 0.000 2.409 65 E HA 0.235 4.585 4.350 -0.000 0.000 0.259 65 E C -1.373 174.911 176.600 -0.526 0.000 0.932 65 E CA -0.365 55.678 56.400 -0.596 0.000 0.809 65 E CB 2.065 31.413 29.700 -0.587 0.000 1.341 65 E HN 0.529 nan 8.360 nan 0.000 0.405 66 I N 0.405 120.875 120.570 -0.166 0.000 2.321 66 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 66 I C -0.622 175.461 176.117 -0.057 0.000 0.998 66 I CA -0.358 60.901 61.300 -0.069 0.000 1.227 66 I CB 0.575 38.622 38.000 0.078 0.000 1.368 66 I HN 0.295 nan 8.210 nan 0.000 0.466 67 D N 5.197 125.562 120.400 -0.058 0.000 3.301 67 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 67 D C 0.965 177.240 176.300 -0.041 0.000 1.173 67 D CA 1.556 55.537 54.000 -0.032 0.000 0.974 67 D CB -0.881 39.921 40.800 0.003 0.000 0.853 67 D HN 1.029 nan 8.370 nan 0.000 0.396 68 T N -1.359 113.158 114.554 -0.061 0.000 10.376 68 T HA -0.353 3.997 4.350 -0.000 0.000 0.366 68 T C 0.309 174.977 174.700 -0.053 0.000 1.790 68 T CA 2.336 64.405 62.100 -0.052 0.000 2.837 68 T CB -0.689 68.161 68.868 -0.030 0.000 2.485 68 T HN 0.887 nan 8.240 nan 0.000 0.947 69 Q N 0.724 120.493 119.800 -0.052 0.000 2.345 69 Q HA 0.682 5.022 4.340 -0.000 0.000 0.268 69 Q C -0.552 175.420 176.000 -0.047 0.000 1.054 69 Q CA -1.061 54.719 55.803 -0.039 0.000 0.835 69 Q CB 1.364 30.093 28.738 -0.015 0.000 1.339 69 Q HN 0.263 nan 8.270 nan 0.000 0.447 70 R N 2.275 122.754 120.500 -0.034 0.000 2.267 70 R HA 0.305 4.645 4.340 -0.000 0.000 0.319 70 R C -0.780 175.529 176.300 0.016 0.000 1.067 70 R CA -0.346 55.739 56.100 -0.025 0.000 0.936 70 R CB 0.350 30.636 30.300 -0.023 0.000 1.006 70 R HN 0.602 nan 8.270 nan 0.000 0.452 71 I N 2.250 122.851 120.570 0.051 0.000 2.488 71 I HA 0.192 4.362 4.170 -0.000 0.000 0.299 71 I C 0.167 176.343 176.117 0.098 0.000 0.984 71 I CA -0.437 60.916 61.300 0.089 0.000 1.250 71 I CB 1.456 39.539 38.000 0.138 0.000 1.389 71 I HN 0.355 nan 8.210 nan 0.000 0.488 72 E N 3.777 124.028 120.200 0.085 0.000 2.166 72 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 72 E C -1.552 175.106 176.600 0.097 0.000 0.941 72 E CA -0.467 55.978 56.400 0.076 0.000 0.784 72 E CB 1.049 30.779 29.700 0.050 0.000 1.115 72 E HN 0.259 nan 8.360 nan 0.000 0.399 73 L N 2.480 123.764 121.223 0.101 0.000 2.322 73 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 73 L C -0.452 176.460 176.870 0.070 0.000 1.014 73 L CA -0.336 54.574 54.840 0.115 0.000 0.815 73 L CB 1.740 43.901 42.059 0.171 0.000 1.247 73 L HN 0.439 nan 8.230 nan 0.000 0.421 74 S N 4.871 120.619 115.700 0.080 0.000 2.594 74 S HA 0.702 5.171 4.470 -0.000 0.000 0.322 74 S C -0.684 173.913 174.600 -0.005 0.000 1.085 74 S CA -0.550 57.658 58.200 0.014 0.000 1.116 74 S CB -0.043 63.215 63.200 0.098 0.000 0.979 74 S HN 0.444 nan 8.310 nan 0.000 0.465 75 L N 4.249 125.396 121.223 -0.127 0.000 2.322 75 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 75 L C -1.013 175.670 176.870 -0.313 0.000 1.036 75 L CA -0.789 54.029 54.840 -0.036 0.000 0.807 75 L CB 1.197 43.311 42.059 0.091 0.000 1.226 75 L HN 0.633 nan 8.230 nan 0.000 0.433 76 W N 1.388 122.712 121.300 0.040 0.000 2.499 76 W HA 0.311 4.971 4.660 -0.000 0.000 0.320 76 W C -0.394 176.067 176.519 -0.096 0.000 1.010 76 W CA -0.374 56.927 57.345 -0.073 0.000 1.267 76 W CB 1.499 30.877 29.460 -0.136 0.000 1.316 76 W HN 0.322 nan 8.180 nan 0.000 0.431 77 D N 2.066 122.510 120.400 0.074 0.000 2.225 77 D HA 0.585 5.225 4.640 -0.000 0.000 0.249 77 D C 0.234 176.478 176.300 -0.094 0.000 1.052 77 D CA 0.207 54.234 54.000 0.045 0.000 0.909 77 D CB 1.419 42.304 40.800 0.142 0.000 1.186 77 D HN 0.323 nan 8.370 nan 0.000 0.431 78 T N -0.719 113.783 114.554 -0.087 0.000 2.669 78 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 78 T C -0.300 174.390 174.700 -0.017 0.000 1.019 78 T CA -0.880 61.145 62.100 -0.126 0.000 1.039 78 T CB 0.913 69.682 68.868 -0.165 0.000 1.374 78 T HN 0.203 nan 8.240 nan 0.000 0.523 79 S N -1.687 114.035 115.700 0.036 0.000 2.617 79 S HA 0.632 5.102 4.470 -0.000 0.000 0.283 79 S C 1.077 175.822 174.600 0.242 0.000 1.189 79 S CA -0.077 58.192 58.200 0.115 0.000 1.036 79 S CB 0.703 63.958 63.200 0.090 0.000 1.014 79 S HN 1.100 nan 8.310 nan 0.000 0.522 80 G N 1.076 110.049 108.800 0.288 0.000 3.192 80 G HA2 0.157 4.117 3.960 -0.000 0.000 0.239 80 G HA3 0.157 4.117 3.960 -0.000 0.000 0.239 80 G C 0.209 175.342 174.900 0.389 0.000 1.084 80 G CA -0.099 45.253 45.100 0.419 0.000 0.784 80 G HN 0.674 nan 8.290 nan 0.000 0.540 81 S N 1.174 117.086 115.700 0.353 0.000 2.481 81 S HA 0.348 4.818 4.470 -0.000 0.000 0.276 81 S C -0.928 173.850 174.600 0.297 0.000 1.247 81 S CA -1.160 57.230 58.200 0.318 0.000 1.053 81 S CB 1.568 64.981 63.200 0.357 0.000 0.925 81 S HN -0.068 nan 8.310 nan 0.000 0.491 82 P HA -0.157 nan 4.420 nan 0.000 0.217 82 P C 0.905 178.266 177.300 0.102 0.000 1.148 82 P CA 1.027 64.191 63.100 0.106 0.000 0.834 82 P CB -0.129 31.604 31.700 0.055 0.000 0.783 83 Y N -1.300 118.984 120.300 -0.027 0.000 2.283 83 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 83 Y C 1.192 176.903 175.900 -0.314 0.000 1.176 83 Y CA 1.646 59.624 58.100 -0.202 0.000 1.229 83 Y CB -0.553 37.720 38.460 -0.311 0.000 0.975 83 Y HN 0.015 nan 8.280 nan 0.000 0.537 84 Y N -0.771 119.653 120.300 0.207 0.000 2.555 84 Y HA 0.131 4.681 4.550 -0.000 0.000 0.259 84 Y C 1.404 177.354 175.900 0.083 0.000 1.179 84 Y CA -0.431 57.761 58.100 0.152 0.000 1.230 84 Y CB -0.160 38.432 38.460 0.220 0.000 1.146 84 Y HN 0.031 nan 8.280 nan 0.000 0.526 85 D N 0.149 120.634 120.400 0.140 0.000 2.315 85 D HA -0.179 4.461 4.640 -0.000 0.000 0.211 85 D C 1.066 177.400 176.300 0.058 0.000 0.977 85 D CA 1.332 55.377 54.000 0.074 0.000 0.894 85 D CB -0.148 40.655 40.800 0.005 0.000 0.910 85 D HN 0.496 nan 8.370 nan 0.000 0.490 86 N N -1.077 117.655 118.700 0.054 0.000 2.424 86 N HA -0.012 4.728 4.740 -0.000 0.000 0.178 86 N C 1.442 176.988 175.510 0.060 0.000 1.060 86 N CA 0.104 53.177 53.050 0.037 0.000 0.901 86 N CB 0.936 39.412 38.487 -0.018 0.000 0.979 86 N HN 0.000 nan 8.380 nan 0.000 0.451 87 V N -0.184 119.794 119.914 0.107 0.000 3.359 87 V HA 0.171 4.291 4.120 -0.000 0.000 0.245 87 V C 1.981 178.127 176.094 0.086 0.000 1.247 87 V CA 0.258 62.599 62.300 0.068 0.000 1.145 87 V CB -0.013 31.869 31.823 0.099 0.000 0.906 87 V HN 0.032 nan 8.190 nan 0.000 0.464 88 R N 1.678 122.290 120.500 0.186 0.000 2.119 88 R HA -0.104 4.236 4.340 -0.000 0.000 0.246 88 R C -0.801 175.407 176.300 -0.153 0.000 1.146 88 R CA 2.355 58.577 56.100 0.202 0.000 0.962 88 R CB -1.298 29.087 30.300 0.141 0.000 0.863 88 R HN 0.507 nan 8.270 nan 0.000 0.442 89 P HA -0.084 nan 4.420 nan 0.000 0.269 89 P C 0.368 177.544 177.300 -0.208 0.000 1.376 89 P CA 0.911 63.691 63.100 -0.534 0.000 0.775 89 P CB -0.114 31.491 31.700 -0.158 0.000 1.345 90 L N -0.366 120.796 121.223 -0.103 0.000 2.607 90 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 90 L C 2.090 178.924 176.870 -0.060 0.000 1.123 90 L CA 0.611 55.415 54.840 -0.060 0.000 0.890 90 L CB -0.163 41.802 42.059 -0.156 0.000 1.103 90 L HN 0.080 nan 8.230 nan 0.000 0.468 91 S N -2.356 113.270 115.700 -0.123 0.000 2.497 91 S HA -0.015 4.455 4.470 -0.000 0.000 0.218 91 S C 1.725 176.169 174.600 -0.260 0.000 1.023 91 S CA -0.159 57.828 58.200 -0.354 0.000 0.913 91 S CB -0.226 62.616 63.200 -0.597 0.000 0.800 91 S HN 0.218 nan 8.310 nan 0.000 0.505 92 Y N 2.627 122.890 120.300 -0.062 0.000 2.097 92 Y HA 0.172 4.722 4.550 -0.000 0.000 0.282 92 Y C -1.645 174.250 175.900 -0.009 0.000 1.152 92 Y CA -1.139 56.954 58.100 -0.012 0.000 1.136 92 Y CB -2.605 35.911 38.460 0.094 0.000 0.975 92 Y HN 0.171 nan 8.280 nan 0.000 0.498 93 P HA -0.104 nan 4.420 nan 0.000 0.252 93 P C -0.453 176.875 177.300 0.047 0.000 1.136 93 P CA 1.325 64.477 63.100 0.087 0.000 0.778 93 P CB -0.247 31.476 31.700 0.039 0.000 0.722 94 D N 0.689 121.126 120.400 0.062 0.000 2.760 94 D HA -0.122 4.518 4.640 -0.000 0.000 0.244 94 D C -0.340 175.993 176.300 0.056 0.000 1.123 94 D CA 0.998 55.028 54.000 0.051 0.000 0.719 94 D CB -1.348 39.477 40.800 0.042 0.000 1.045 94 D HN 0.238 nan 8.370 nan 0.000 0.426 95 S N -0.138 115.601 115.700 0.066 0.000 2.672 95 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 95 S C 1.009 175.649 174.600 0.066 0.000 1.207 95 S CA -0.722 57.523 58.200 0.074 0.000 1.002 95 S CB 1.695 64.943 63.200 0.081 0.000 0.998 95 S HN 0.056 nan 8.310 nan 0.000 0.542 96 D N 0.376 120.820 120.400 0.074 0.000 2.417 96 D HA 0.499 5.139 4.640 -0.000 0.000 0.207 96 D C -0.107 176.219 176.300 0.044 0.000 1.075 96 D CA 0.442 54.477 54.000 0.060 0.000 0.851 96 D CB 0.651 41.494 40.800 0.071 0.000 0.976 96 D HN 0.606 nan 8.370 nan 0.000 0.505 97 A N -0.160 122.686 122.820 0.042 0.000 2.541 97 A HA 0.435 4.755 4.320 -0.000 0.000 0.312 97 A C -1.555 176.034 177.584 0.009 0.000 1.025 97 A CA -0.592 51.454 52.037 0.015 0.000 0.887 97 A CB 0.416 19.419 19.000 0.007 0.000 1.189 97 A HN -0.115 nan 8.150 nan 0.000 0.377 98 V N 2.828 122.729 119.914 -0.022 0.000 2.628 98 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 98 V C -0.374 175.674 176.094 -0.078 0.000 1.045 98 V CA -0.514 61.764 62.300 -0.036 0.000 0.905 98 V CB 1.798 33.584 31.823 -0.062 0.000 0.997 98 V HN 0.738 nan 8.190 nan 0.000 0.436 99 L N 5.741 126.905 121.223 -0.098 0.000 2.295 99 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 99 L C -0.394 176.368 176.870 -0.180 0.000 1.018 99 L CA -0.143 54.604 54.840 -0.156 0.000 0.841 99 L CB 1.154 43.089 42.059 -0.206 0.000 1.218 99 L HN 0.454 nan 8.230 nan 0.000 0.424 100 I N 2.319 122.789 120.570 -0.166 0.000 2.371 100 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 100 I C -0.101 175.893 176.117 -0.205 0.000 1.028 100 I CA -0.052 61.124 61.300 -0.206 0.000 1.345 100 I CB 1.058 39.005 38.000 -0.089 0.000 1.407 100 I HN 0.604 nan 8.210 nan 0.000 0.501 101 C N 6.493 125.606 119.300 -0.311 0.000 2.470 101 C HA 0.770 5.230 4.460 -0.000 0.000 0.341 101 C C -0.358 174.595 174.990 -0.063 0.000 1.190 101 C CA -0.561 58.316 59.018 -0.235 0.000 1.904 101 C CB 1.239 28.815 27.740 -0.274 0.000 2.354 101 C HN 0.706 nan 8.230 nan 0.000 0.509 102 F N -0.068 119.816 119.950 -0.109 0.000 2.628 102 F HA 0.543 5.070 4.527 -0.000 0.000 0.309 102 F C -1.043 174.750 175.800 -0.012 0.000 1.108 102 F CA -0.805 57.176 58.000 -0.032 0.000 0.971 102 F CB 0.790 39.801 39.000 0.018 0.000 1.279 102 F HN 0.365 nan 8.300 nan 0.000 0.441 103 D N 3.631 124.147 120.400 0.193 0.000 2.339 103 D HA 0.288 4.928 4.640 -0.000 0.000 0.241 103 D C 1.122 177.564 176.300 0.236 0.000 1.183 103 D CA -0.078 53.985 54.000 0.105 0.000 0.859 103 D CB 0.875 41.731 40.800 0.093 0.000 1.067 103 D HN 0.690 nan 8.370 nan 0.000 0.484 104 I N 2.050 122.712 120.570 0.155 0.000 2.700 104 I HA -0.237 3.933 4.170 -0.000 0.000 0.261 104 I C 1.665 177.892 176.117 0.183 0.000 1.219 104 I CA 0.816 62.276 61.300 0.267 0.000 1.463 104 I CB -0.162 37.940 38.000 0.170 0.000 1.092 104 I HN 0.325 nan 8.210 nan 0.000 0.452 105 S N 0.730 116.504 115.700 0.124 0.000 2.597 105 S HA 0.235 4.705 4.470 -0.000 0.000 0.224 105 S C 0.530 175.179 174.600 0.082 0.000 0.955 105 S CA -0.560 57.692 58.200 0.087 0.000 0.933 105 S CB -0.044 63.192 63.200 0.061 0.000 0.788 105 S HN 0.386 nan 8.310 nan 0.000 0.488 106 R N 0.555 121.119 120.500 0.107 0.000 2.810 106 R HA 0.267 4.607 4.340 -0.000 0.000 0.280 106 R C -3.007 173.347 176.300 0.091 0.000 1.517 106 R CA -1.393 54.760 56.100 0.087 0.000 1.063 106 R CB 0.951 31.302 30.300 0.085 0.000 1.275 106 R HN 0.030 nan 8.270 nan 0.000 0.464 107 P HA -0.185 nan 4.420 nan 0.000 0.223 107 P C 1.487 178.798 177.300 0.019 0.000 1.144 107 P CA 1.612 64.724 63.100 0.021 0.000 0.783 107 P CB 0.342 32.044 31.700 0.003 0.000 0.771 108 E N -0.065 120.160 120.200 0.041 0.000 2.130 108 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 108 E C 1.842 178.484 176.600 0.069 0.000 0.998 108 E CA 2.109 58.537 56.400 0.046 0.000 0.806 108 E CB -2.121 27.609 29.700 0.051 0.000 0.738 108 E HN 0.472 nan 8.360 nan 0.000 0.459 109 T N -2.437 112.180 114.554 0.104 0.000 3.148 109 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 109 T C 1.863 176.655 174.700 0.154 0.000 1.134 109 T CA 0.852 63.052 62.100 0.167 0.000 1.051 109 T CB 0.081 69.077 68.868 0.213 0.000 0.959 109 T HN 0.334 nan 8.240 nan 0.000 0.525 110 L N 0.637 121.871 121.223 0.018 0.000 2.316 110 L HA 0.297 4.637 4.340 -0.000 0.000 0.207 110 L C 2.630 179.463 176.870 -0.062 0.000 1.070 110 L CA 1.173 55.931 54.840 -0.136 0.000 0.820 110 L CB -0.430 41.365 42.059 -0.438 0.000 0.992 110 L HN 0.381 nan 8.230 nan 0.000 0.466 111 D N -1.313 119.067 120.400 -0.032 0.000 2.392 111 D HA -0.063 4.577 4.640 -0.000 0.000 0.228 111 D C 1.815 178.126 176.300 0.020 0.000 1.003 111 D CA 1.115 55.105 54.000 -0.016 0.000 0.917 111 D CB -0.170 40.621 40.800 -0.015 0.000 0.890 111 D HN 0.428 nan 8.370 nan 0.000 0.532 112 S N -0.979 114.764 115.700 0.073 0.000 2.539 112 S HA 0.103 4.573 4.470 -0.000 0.000 0.226 112 S C 2.144 176.900 174.600 0.260 0.000 1.054 112 S CA 0.606 58.878 58.200 0.120 0.000 0.910 112 S CB 0.908 64.219 63.200 0.185 0.000 0.818 112 S HN 0.732 nan 8.310 nan 0.000 0.490 113 V N 0.647 120.752 119.914 0.317 0.000 3.444 113 V HA 0.142 4.262 4.120 -0.000 0.000 0.271 113 V C 1.273 177.495 176.094 0.214 0.000 1.188 113 V CA 0.984 63.523 62.300 0.398 0.000 1.168 113 V CB -0.249 31.707 31.823 0.222 0.000 0.810 113 V HN 0.352 nan 8.190 nan 0.000 0.500 114 L N -0.287 121.004 121.223 0.113 0.000 2.588 114 L HA 0.402 4.742 4.340 -0.000 0.000 0.194 114 L C 2.282 179.161 176.870 0.014 0.000 1.070 114 L CA 1.525 56.393 54.840 0.048 0.000 0.852 114 L CB -0.564 41.501 42.059 0.010 0.000 1.199 114 L HN 0.114 nan 8.230 nan 0.000 0.486 115 K N -0.106 120.286 120.400 -0.012 0.000 2.020 115 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 115 K C 1.963 178.506 176.600 -0.095 0.000 1.050 115 K CA 2.466 58.723 56.287 -0.051 0.000 0.929 115 K CB 0.000 32.461 32.500 -0.065 0.000 0.714 115 K HN 0.229 nan 8.250 nan 0.000 0.443 116 K N -1.126 119.167 120.400 -0.179 0.000 2.312 116 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 116 K C 1.735 178.169 176.600 -0.277 0.000 1.121 116 K CA 0.044 56.124 56.287 -0.344 0.000 0.923 116 K CB -0.023 32.074 32.500 -0.672 0.000 1.162 116 K HN 0.106 nan 8.250 nan 0.000 0.478 117 W N 2.156 123.459 121.300 0.004 0.000 2.418 117 W HA 0.067 4.727 4.660 0.000 0.000 0.292 117 W C 2.146 178.647 176.519 -0.030 0.000 1.213 117 W CA 0.584 57.922 57.345 -0.011 0.000 1.283 117 W CB 0.008 29.471 29.460 0.006 0.000 1.119 117 W HN 0.104 nan 8.180 nan 0.000 0.542 118 K N 0.768 121.271 120.400 0.172 0.000 2.063 118 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 118 K C 2.250 178.884 176.600 0.057 0.000 1.048 118 K CA 1.878 58.219 56.287 0.090 0.000 0.928 118 K CB -0.759 31.778 32.500 0.062 0.000 0.713 118 K HN 0.226 nan 8.250 nan 0.000 0.442 119 G N 0.832 109.655 108.800 0.039 0.000 2.404 119 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 119 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 119 G C 1.325 176.262 174.900 0.062 0.000 1.174 119 G CA 0.822 45.944 45.100 0.036 0.000 0.780 119 G HN 0.539 nan 8.290 nan 0.000 0.537 120 E N -0.262 119.950 120.200 0.020 0.000 2.274 120 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 120 E C 2.146 178.690 176.600 -0.092 0.000 0.996 120 E CA 0.218 56.600 56.400 -0.030 0.000 0.840 120 E CB -0.024 29.614 29.700 -0.104 0.000 0.772 120 E HN 0.334 nan 8.360 nan 0.000 0.491 121 I N 0.743 121.277 120.570 -0.059 0.000 2.585 121 I HA -0.122 4.048 4.170 -0.000 0.000 0.254 121 I C 2.322 178.420 176.117 -0.032 0.000 1.129 121 I CA 0.832 62.034 61.300 -0.164 0.000 1.455 121 I CB -0.728 37.197 38.000 -0.124 0.000 1.111 121 I HN 0.227 nan 8.210 nan 0.000 0.433 122 Q N 0.613 120.432 119.800 0.031 0.000 2.368 122 Q HA -0.223 4.117 4.340 -0.000 0.000 0.210 122 Q C 1.793 177.846 176.000 0.088 0.000 0.982 122 Q CA 1.433 57.265 55.803 0.047 0.000 0.884 122 Q CB 0.166 28.931 28.738 0.045 0.000 0.933 122 Q HN 0.427 nan 8.270 nan 0.000 0.460 123 E N -2.003 118.315 120.200 0.197 0.000 2.511 123 E HA 0.051 4.401 4.350 -0.000 0.000 0.209 123 E C 0.411 177.159 176.600 0.247 0.000 0.986 123 E CA -0.048 56.494 56.400 0.236 0.000 0.974 123 E CB 0.443 30.325 29.700 0.302 0.000 1.030 123 E HN 0.355 nan 8.360 nan 0.000 0.490 124 F N -1.633 118.320 119.950 0.004 0.000 2.640 124 F HA 0.250 4.777 4.527 -0.000 0.000 0.285 124 F C 1.045 176.867 175.800 0.036 0.000 1.031 124 F CA -0.527 57.519 58.000 0.076 0.000 1.240 124 F CB 1.105 40.275 39.000 0.284 0.000 1.011 124 F HN -0.027 nan 8.300 nan 0.000 0.656 125 C N 2.580 121.958 119.300 0.131 0.000 3.075 125 C HA 0.376 4.836 4.460 -0.000 0.000 0.262 125 C C -1.439 173.559 174.990 0.014 0.000 1.371 125 C CA -1.591 57.456 59.018 0.047 0.000 1.594 125 C CB -0.917 26.808 27.740 -0.026 0.000 1.849 125 C HN 0.105 nan 8.230 nan 0.000 0.475 126 P HA 0.000 nan 4.420 nan 0.000 0.217 126 P C 0.317 177.625 177.300 0.013 0.000 1.154 126 P CA 1.334 64.446 63.100 0.020 0.000 0.841 126 P CB 0.042 31.755 31.700 0.021 0.000 0.790 127 N N 0.406 119.116 118.700 0.016 0.000 3.331 127 N HA 0.141 4.881 4.740 -0.000 0.000 0.303 127 N C -0.611 174.909 175.510 0.016 0.000 1.326 127 N CA 0.530 53.589 53.050 0.015 0.000 1.207 127 N CB -0.156 38.340 38.487 0.015 0.000 1.477 127 N HN 0.045 nan 8.380 nan 0.000 0.541 128 T N -0.073 114.488 114.554 0.010 0.000 3.295 128 T HA 0.170 4.520 4.350 -0.000 0.000 0.331 128 T C -0.076 174.623 174.700 -0.002 0.000 1.142 128 T CA -0.738 61.367 62.100 0.009 0.000 1.078 128 T CB 2.024 70.900 68.868 0.012 0.000 1.150 128 T HN 0.055 nan 8.240 nan 0.000 0.465 129 K N 3.522 123.922 120.400 -0.000 0.000 2.491 129 K HA 0.172 4.492 4.320 -0.000 0.000 0.279 129 K C 0.574 177.161 176.600 -0.021 0.000 1.026 129 K CA 0.327 56.609 56.287 -0.008 0.000 1.070 129 K CB 0.294 32.790 32.500 -0.007 0.000 0.887 129 K HN 0.612 nan 8.250 nan 0.000 0.481 130 M N 2.038 121.623 119.600 -0.025 0.000 2.706 130 M HA 0.622 5.102 4.480 -0.000 0.000 0.304 130 M C -1.254 175.021 176.300 -0.041 0.000 1.217 130 M CA -0.984 54.294 55.300 -0.038 0.000 0.922 130 M CB 1.323 33.903 32.600 -0.033 0.000 1.637 130 M HN 0.375 nan 8.290 nan 0.000 0.492 131 L N 2.512 123.700 121.223 -0.058 0.000 2.727 131 L HA 0.441 4.780 4.340 -0.000 0.000 0.255 131 L C -2.058 174.752 176.870 -0.099 0.000 0.983 131 L CA -0.214 54.579 54.840 -0.078 0.000 0.945 131 L CB 1.676 43.668 42.059 -0.113 0.000 1.242 131 L HN 0.919 nan 8.230 nan 0.000 0.449 132 L N 4.966 126.159 121.223 -0.050 0.000 2.418 132 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 132 L C -0.753 175.992 176.870 -0.208 0.000 1.135 132 L CA -0.109 54.719 54.840 -0.020 0.000 0.870 132 L CB 0.946 43.110 42.059 0.176 0.000 1.154 132 L HN 0.481 nan 8.230 nan 0.000 0.462 133 V N 4.503 124.252 119.914 -0.276 0.000 2.407 133 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 133 V C 0.546 176.228 176.094 -0.686 0.000 1.018 133 V CA -0.586 61.424 62.300 -0.482 0.000 0.842 133 V CB 1.641 33.217 31.823 -0.413 0.000 0.996 133 V HN 0.856 nan 8.190 nan 0.000 0.426 134 G N 3.625 111.877 108.800 -0.914 0.000 2.356 134 G HA2 0.417 4.377 3.960 -0.000 0.000 0.300 134 G HA3 0.417 4.377 3.960 -0.000 0.000 0.300 134 G C 0.061 174.561 174.900 -0.666 0.000 1.107 134 G CA -0.112 44.222 45.100 -1.276 0.000 0.960 134 G HN 0.746 nan 8.290 nan 0.000 0.418 135 C N 1.269 120.225 119.300 -0.573 0.000 2.517 135 C HA 0.436 4.896 4.460 -0.000 0.000 0.357 135 C C 1.026 175.918 174.990 -0.163 0.000 1.485 135 C CA -0.651 58.194 59.018 -0.289 0.000 2.148 135 C CB 0.802 28.409 27.740 -0.223 0.000 2.019 135 C HN 0.868 nan 8.230 nan 0.000 0.576 136 K N 0.381 120.738 120.400 -0.072 0.000 3.540 136 K HA -0.186 4.134 4.320 -0.000 0.000 0.274 136 K C 1.039 177.641 176.600 0.003 0.000 0.890 136 K CA 0.666 56.950 56.287 -0.005 0.000 0.701 136 K CB -1.407 31.104 32.500 0.018 0.000 1.523 136 K HN 0.869 nan 8.250 nan 0.000 0.450 137 S N -0.310 115.388 115.700 -0.003 0.000 2.489 137 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 137 S C 1.387 176.011 174.600 0.040 0.000 0.995 137 S CA 0.803 59.019 58.200 0.026 0.000 0.934 137 S CB 0.067 63.282 63.200 0.026 0.000 0.771 137 S HN 0.549 nan 8.310 nan 0.000 0.522 138 D N 1.444 121.865 120.400 0.036 0.000 2.348 138 D HA -0.038 4.602 4.640 -0.000 0.000 0.216 138 D C 1.417 177.738 176.300 0.034 0.000 0.970 138 D CA 0.283 54.305 54.000 0.035 0.000 0.889 138 D CB -0.293 40.529 40.800 0.036 0.000 0.912 138 D HN 0.413 nan 8.370 nan 0.000 0.524 139 L N 0.313 121.559 121.223 0.038 0.000 2.509 139 L HA 0.157 4.497 4.340 -0.000 0.000 0.222 139 L C 2.525 179.420 176.870 0.041 0.000 1.123 139 L CA 0.244 55.106 54.840 0.037 0.000 0.856 139 L CB -0.533 41.550 42.059 0.039 0.000 0.985 139 L HN -0.068 nan 8.230 nan 0.000 0.456 140 R N 0.145 120.675 120.500 0.050 0.000 2.241 140 R HA -0.104 4.236 4.340 -0.000 0.000 0.224 140 R C 0.867 177.192 176.300 0.042 0.000 1.101 140 R CA 1.608 57.741 56.100 0.055 0.000 0.995 140 R CB 0.014 30.357 30.300 0.071 0.000 0.870 140 R HN 0.454 nan 8.270 nan 0.000 0.463 141 T N -2.584 111.990 114.554 0.034 0.000 3.331 141 T HA 0.117 4.467 4.350 -0.000 0.000 0.282 141 T C -0.709 174.003 174.700 0.020 0.000 1.010 141 T CA -0.769 61.346 62.100 0.026 0.000 0.928 141 T CB 0.422 69.303 68.868 0.023 0.000 1.154 141 T HN -0.040 nan 8.240 nan 0.000 0.516 142 D N 0.996 121.409 120.400 0.021 0.000 2.349 142 D HA 0.222 4.862 4.640 -0.000 0.000 0.232 142 D C 1.209 177.518 176.300 0.015 0.000 1.071 142 D CA -0.736 53.273 54.000 0.016 0.000 0.832 142 D CB 1.883 42.692 40.800 0.015 0.000 1.086 142 D HN -0.031 nan 8.370 nan 0.000 0.504 143 V N 3.675 123.596 119.914 0.011 0.000 2.688 143 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 143 V C 1.845 177.945 176.094 0.010 0.000 1.084 143 V CA 2.489 64.795 62.300 0.010 0.000 1.103 143 V CB -0.209 31.619 31.823 0.008 0.000 0.688 143 V HN 0.629 nan 8.190 nan 0.000 0.480 144 S N 0.189 115.894 115.700 0.009 0.000 2.348 144 S HA -0.145 4.325 4.470 -0.000 0.000 0.219 144 S C 1.995 176.601 174.600 0.011 0.000 1.033 144 S CA 1.872 60.077 58.200 0.008 0.000 0.974 144 S CB -0.443 62.760 63.200 0.005 0.000 0.868 144 S HN 0.870 nan 8.310 nan 0.000 0.459 145 T N -0.086 114.476 114.554 0.014 0.000 3.160 145 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 145 T C 1.437 176.150 174.700 0.022 0.000 1.147 145 T CA 0.352 62.463 62.100 0.019 0.000 1.064 145 T CB -0.102 68.781 68.868 0.024 0.000 0.949 145 T HN 0.214 nan 8.240 nan 0.000 0.526 146 L N 0.261 121.496 121.223 0.020 0.000 2.189 146 L HA 0.244 4.584 4.340 -0.000 0.000 0.199 146 L C 2.696 179.575 176.870 0.016 0.000 1.074 146 L CA 0.617 55.469 54.840 0.020 0.000 0.783 146 L CB -0.432 41.638 42.059 0.019 0.000 0.955 146 L HN 0.059 nan 8.230 nan 0.000 0.460 147 V N -0.111 119.810 119.914 0.013 0.000 2.660 147 V HA -0.261 3.859 4.120 -0.000 0.000 0.257 147 V C 2.494 178.594 176.094 0.010 0.000 1.088 147 V CA 1.557 63.863 62.300 0.010 0.000 1.106 147 V CB -0.368 31.460 31.823 0.008 0.000 0.686 147 V HN 0.425 nan 8.190 nan 0.000 0.481 148 E N -0.198 120.009 120.200 0.012 0.000 2.166 148 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 148 E C 2.103 178.711 176.600 0.014 0.000 0.967 148 E CA 1.186 57.593 56.400 0.012 0.000 0.840 148 E CB -0.012 29.695 29.700 0.011 0.000 0.795 148 E HN 0.480 nan 8.360 nan 0.000 0.470 149 L N 0.907 122.140 121.223 0.017 0.000 2.376 149 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 149 L C 2.442 179.322 176.870 0.015 0.000 1.133 149 L CA 2.168 57.020 54.840 0.019 0.000 0.816 149 L CB -1.587 40.487 42.059 0.025 0.000 0.933 149 L HN 0.319 nan 8.230 nan 0.000 0.449 150 S N -1.294 114.414 115.700 0.013 0.000 2.446 150 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 150 S C 1.424 176.029 174.600 0.009 0.000 1.016 150 S CA 0.864 59.070 58.200 0.011 0.000 0.943 150 S CB -0.783 62.423 63.200 0.010 0.000 0.786 150 S HN 0.671 nan 8.310 nan 0.000 0.508 151 N N 1.777 120.482 118.700 0.009 0.000 2.530 151 N HA 0.171 4.911 4.740 -0.000 0.000 0.216 151 N C 0.584 176.099 175.510 0.008 0.000 1.315 151 N CA 0.987 54.041 53.050 0.008 0.000 0.858 151 N CB -0.569 37.923 38.487 0.008 0.000 1.138 151 N HN 0.888 nan 8.380 nan 0.000 0.473 152 H N -3.217 115.859 119.070 0.009 0.000 3.427 152 H HA 0.495 5.051 4.556 -0.000 0.000 0.262 152 H C 1.165 176.498 175.328 0.007 0.000 1.148 152 H CA 0.433 56.486 56.048 0.009 0.000 1.048 152 H CB -0.886 28.883 29.762 0.011 0.000 2.325 152 H HN 0.273 nan 8.280 nan 0.000 0.768 153 R N -1.252 119.252 120.500 0.007 0.000 3.627 153 R HA 0.002 4.342 4.340 -0.000 0.000 0.281 153 R C 0.642 176.945 176.300 0.006 0.000 1.140 153 R CA 2.671 58.774 56.100 0.005 0.000 0.761 153 R CB -3.243 27.059 30.300 0.003 0.000 1.181 153 R HN 2.452 nan 8.270 nan 0.000 0.472 154 Q N -0.907 118.898 119.800 0.009 0.000 2.333 154 Q HA 0.902 5.242 4.340 -0.000 0.000 0.266 154 Q C 0.648 176.656 176.000 0.014 0.000 1.053 154 Q CA 0.165 55.975 55.803 0.011 0.000 0.890 154 Q CB 1.200 29.947 28.738 0.015 0.000 1.337 154 Q HN 2.059 nan 8.270 nan 0.000 0.474 155 T N -1.223 113.341 114.554 0.017 0.000 3.933 155 T HA 0.547 4.897 4.350 -0.000 0.000 0.379 155 T C -2.930 171.787 174.700 0.029 0.000 1.232 155 T CA -0.898 61.215 62.100 0.021 0.000 1.122 155 T CB 0.745 69.623 68.868 0.016 0.000 1.239 155 T HN 0.647 nan 8.240 nan 0.000 0.475 156 P HA 0.018 nan 4.420 nan 0.000 0.274 156 P C -0.136 177.204 177.300 0.068 0.000 1.209 156 P CA -0.429 62.709 63.100 0.063 0.000 0.790 156 P CB 0.335 32.075 31.700 0.066 0.000 0.834 157 V N 1.594 121.571 119.914 0.106 0.000 2.470 157 V HA 0.119 4.238 4.120 -0.000 0.000 0.276 157 V C 0.755 176.921 176.094 0.118 0.000 1.040 157 V CA 0.102 62.461 62.300 0.099 0.000 1.008 157 V CB 0.266 32.188 31.823 0.165 0.000 0.990 157 V HN 0.685 nan 8.190 nan 0.000 0.477 158 S N 4.414 120.153 115.700 0.064 0.000 2.586 158 S HA 0.278 4.748 4.470 -0.000 0.000 0.274 158 S C 0.774 175.427 174.600 0.087 0.000 1.281 158 S CA -0.483 57.769 58.200 0.087 0.000 1.035 158 S CB 0.674 63.907 63.200 0.055 0.000 0.962 158 S HN 0.662 nan 8.310 nan 0.000 0.512 159 Y N 2.044 122.359 120.300 0.026 0.000 2.096 159 Y HA -0.339 4.211 4.550 0.000 0.000 0.276 159 Y C 1.766 177.555 175.900 -0.184 0.000 1.209 159 Y CA 2.673 60.768 58.100 -0.009 0.000 1.137 159 Y CB -0.370 38.115 38.460 0.043 0.000 0.956 159 Y HN 0.753 nan 8.280 nan 0.000 0.506 160 D N -0.307 120.089 120.400 -0.006 0.000 2.097 160 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 160 D C 2.129 178.298 176.300 -0.218 0.000 0.989 160 D CA 1.607 55.539 54.000 -0.114 0.000 0.827 160 D CB -0.475 40.319 40.800 -0.010 0.000 0.966 160 D HN 0.562 nan 8.370 nan 0.000 0.456 161 Q N 0.094 119.796 119.800 -0.162 0.000 2.152 161 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 161 Q C 2.123 177.932 176.000 -0.318 0.000 0.985 161 Q CA 1.480 57.172 55.803 -0.185 0.000 0.863 161 Q CB -0.283 28.382 28.738 -0.123 0.000 0.904 161 Q HN 0.297 nan 8.270 nan 0.000 0.422 162 G N 0.488 109.006 108.800 -0.470 0.000 2.505 162 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.214 162 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.214 162 G C 1.455 175.752 174.900 -1.006 0.000 1.237 162 G CA 0.856 45.470 45.100 -0.811 0.000 0.802 162 G HN 0.437 nan 8.290 nan 0.000 0.549 163 A N 1.184 123.252 122.820 -1.252 0.000 1.902 163 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 163 A C 2.152 179.544 177.584 -0.321 0.000 1.181 163 A CA 1.968 53.602 52.037 -0.671 0.000 0.623 163 A CB -0.560 18.114 19.000 -0.542 0.000 0.818 163 A HN 0.350 nan 8.150 nan 0.000 0.443 164 N N -1.123 117.405 118.700 -0.286 0.000 2.585 164 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 164 N C 1.284 176.706 175.510 -0.146 0.000 1.102 164 N CA 1.469 54.418 53.050 -0.168 0.000 0.920 164 N CB -0.272 38.134 38.487 -0.136 0.000 0.963 164 N HN 0.668 nan 8.380 nan 0.000 0.447 165 M N 0.286 119.774 119.600 -0.186 0.000 2.384 165 M HA 0.282 4.762 4.480 -0.000 0.000 0.258 165 M C 1.848 178.102 176.300 -0.077 0.000 1.130 165 M CA 1.061 56.280 55.300 -0.135 0.000 1.187 165 M CB -0.819 31.672 32.600 -0.181 0.000 1.307 165 M HN -0.021 nan 8.290 nan 0.000 0.468 166 A N 0.672 123.457 122.820 -0.058 0.000 1.927 166 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 166 A C 2.301 179.883 177.584 -0.002 0.000 1.185 166 A CA 3.081 55.130 52.037 0.020 0.000 0.639 166 A CB -1.688 17.380 19.000 0.113 0.000 0.820 166 A HN 0.666 nan 8.150 nan 0.000 0.451 167 K N -0.298 120.085 120.400 -0.030 0.000 2.525 167 K HA 0.113 4.433 4.320 -0.000 0.000 0.192 167 K C 1.628 178.214 176.600 -0.023 0.000 1.029 167 K CA 1.173 57.447 56.287 -0.022 0.000 1.029 167 K CB -0.481 32.002 32.500 -0.028 0.000 0.814 167 K HN 0.776 nan 8.250 nan 0.000 0.503 168 Q N -0.183 119.600 119.800 -0.029 0.000 2.281 168 Q HA 0.168 4.508 4.340 -0.000 0.000 0.215 168 Q C 1.540 177.532 176.000 -0.013 0.000 0.867 168 Q CA 0.730 56.518 55.803 -0.025 0.000 0.940 168 Q CB 0.128 28.843 28.738 -0.038 0.000 1.111 168 Q HN 0.749 nan 8.270 nan 0.000 0.513 169 I N -5.118 115.449 120.570 -0.005 0.000 4.227 169 I HA 0.528 4.697 4.170 -0.000 0.000 0.334 169 I C 0.924 177.048 176.117 0.011 0.000 1.341 169 I CA 0.550 61.854 61.300 0.008 0.000 1.123 169 I CB 1.205 39.218 38.000 0.022 0.000 1.097 169 I HN 0.067 nan 8.210 nan 0.000 0.399 170 G N 1.814 110.618 108.800 0.007 0.000 2.131 170 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.201 170 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.201 170 G C 0.404 175.309 174.900 0.008 0.000 1.000 170 G CA -0.102 45.002 45.100 0.006 0.000 0.680 170 G HN 0.896 nan 8.290 nan 0.000 0.514 171 A N -0.264 122.564 122.820 0.013 0.000 2.429 171 A HA 0.800 5.120 4.320 -0.000 0.000 0.242 171 A C 1.751 179.339 177.584 0.008 0.000 1.088 171 A CA 0.984 53.029 52.037 0.012 0.000 0.784 171 A CB 0.342 19.360 19.000 0.031 0.000 1.038 171 A HN 1.743 nan 8.150 nan 0.000 0.501 172 A N -0.080 122.739 122.820 -0.002 0.000 1.903 172 A HA 0.404 4.724 4.320 -0.000 0.000 0.213 172 A C 1.256 178.842 177.584 0.004 0.000 1.185 172 A CA 1.935 53.971 52.037 -0.003 0.000 0.628 172 A CB -0.326 18.666 19.000 -0.012 0.000 0.830 172 A HN 1.270 nan 8.150 nan 0.000 0.446 173 T N -3.183 111.373 114.554 0.003 0.000 2.843 173 T HA 0.486 4.836 4.350 -0.000 0.000 0.302 173 T C -1.934 172.796 174.700 0.050 0.000 1.232 173 T CA -0.490 61.626 62.100 0.026 0.000 1.009 173 T CB 1.249 70.121 68.868 0.007 0.000 1.254 173 T HN 0.318 nan 8.240 nan 0.000 0.504 174 Y N 3.984 124.250 120.300 -0.057 0.000 2.352 174 Y HA 0.762 5.312 4.550 -0.000 0.000 0.339 174 Y C -0.663 175.203 175.900 -0.057 0.000 0.992 174 Y CA -0.903 57.150 58.100 -0.078 0.000 1.100 174 Y CB 0.904 39.276 38.460 -0.147 0.000 1.192 174 Y HN 0.789 nan 8.280 nan 0.000 0.458 175 I N 3.282 123.481 120.570 -0.619 0.000 2.894 175 I HA 0.599 4.769 4.170 -0.000 0.000 0.302 175 I C -1.628 174.142 176.117 -0.579 0.000 1.188 175 I CA -0.688 60.379 61.300 -0.388 0.000 1.014 175 I CB 2.613 40.484 38.000 -0.215 0.000 1.242 175 I HN 0.699 nan 8.210 nan 0.000 0.430 176 E N 3.491 123.541 120.200 -0.249 0.000 2.303 176 E HA 0.772 5.122 4.350 -0.000 0.000 0.254 176 E C -1.396 175.111 176.600 -0.155 0.000 0.979 176 E CA -0.675 55.599 56.400 -0.210 0.000 0.843 176 E CB 2.223 31.935 29.700 0.020 0.000 1.245 176 E HN 0.894 nan 8.360 nan 0.000 0.413 177 C N -1.045 118.176 119.300 -0.131 0.000 3.244 177 C HA 0.363 4.823 4.460 -0.000 0.000 0.442 177 C C -0.534 174.418 174.990 -0.065 0.000 0.949 177 C CA -1.135 57.827 59.018 -0.094 0.000 1.132 177 C CB 0.329 27.988 27.740 -0.136 0.000 1.561 177 C HN 0.568 nan 8.230 nan 0.000 0.639 178 S N 2.199 117.889 115.700 -0.016 0.000 2.485 178 S HA 0.521 4.991 4.470 -0.000 0.000 0.312 178 S C 1.411 176.031 174.600 0.034 0.000 1.102 178 S CA 0.341 58.551 58.200 0.016 0.000 1.066 178 S CB 0.305 63.529 63.200 0.039 0.000 1.102 178 S HN 2.153 nan 8.310 nan 0.000 0.519 179 A N 4.624 127.452 122.820 0.013 0.000 2.194 179 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 179 A C 1.641 179.294 177.584 0.115 0.000 1.162 179 A CA 1.450 53.483 52.037 -0.006 0.000 0.674 179 A CB -0.341 18.598 19.000 -0.102 0.000 0.789 179 A HN 0.848 nan 8.150 nan 0.000 0.470 180 L N -2.621 118.753 121.223 0.251 0.000 2.515 180 L HA 0.182 4.522 4.340 -0.000 0.000 0.202 180 L C 1.999 178.999 176.870 0.217 0.000 1.056 180 L CA 0.987 56.093 54.840 0.443 0.000 0.847 180 L CB -0.520 41.775 42.059 0.393 0.000 1.131 180 L HN 0.185 nan 8.230 nan 0.000 0.484 181 Q N 0.251 120.126 119.800 0.124 0.000 1.864 181 Q HA 0.107 4.447 4.340 -0.000 0.000 0.219 181 Q C 0.373 176.415 176.000 0.070 0.000 0.975 181 Q CA 1.129 56.976 55.803 0.073 0.000 0.862 181 Q CB -0.573 28.194 28.738 0.049 0.000 0.913 181 Q HN 0.412 nan 8.270 nan 0.000 0.431 182 S N 1.141 116.877 115.700 0.060 0.000 2.429 182 S HA 0.142 4.612 4.470 -0.000 0.000 0.302 182 S C 0.829 175.468 174.600 0.065 0.000 1.115 182 S CA -0.329 57.904 58.200 0.055 0.000 1.095 182 S CB 1.369 64.594 63.200 0.042 0.000 0.987 182 S HN 0.177 nan 8.310 nan 0.000 0.474 183 E N 2.863 123.106 120.200 0.071 0.000 2.147 183 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 183 E C 1.194 177.847 176.600 0.088 0.000 1.005 183 E CA 1.131 57.579 56.400 0.080 0.000 0.810 183 E CB -0.123 29.620 29.700 0.072 0.000 0.736 183 E HN 0.606 nan 8.360 nan 0.000 0.460 184 N N 0.922 119.668 118.700 0.078 0.000 2.309 184 N HA -0.116 4.623 4.740 -0.000 0.000 0.182 184 N C 1.925 177.479 175.510 0.073 0.000 1.018 184 N CA 1.358 54.460 53.050 0.087 0.000 0.876 184 N CB -0.295 38.235 38.487 0.073 0.000 0.972 184 N HN 0.126 nan 8.380 nan 0.000 0.434 185 S N 0.362 116.092 115.700 0.049 0.000 2.442 185 S HA -0.032 4.438 4.470 -0.000 0.000 0.236 185 S C 2.090 176.689 174.600 -0.000 0.000 1.007 185 S CA 0.601 58.812 58.200 0.018 0.000 0.965 185 S CB -0.464 62.742 63.200 0.010 0.000 0.773 185 S HN 0.076 nan 8.310 nan 0.000 0.504 186 V N 2.077 122.015 119.914 0.041 0.000 2.492 186 V HA 0.053 4.173 4.120 -0.000 0.000 0.241 186 V C 2.849 179.017 176.094 0.123 0.000 1.041 186 V CA 1.204 63.538 62.300 0.057 0.000 1.057 186 V CB -0.534 31.363 31.823 0.124 0.000 0.711 186 V HN 0.492 nan 8.190 nan 0.000 0.468 187 R N 0.527 121.145 120.500 0.196 0.000 2.096 187 R HA -0.246 4.094 4.340 -0.000 0.000 0.240 187 R C 1.724 178.097 176.300 0.122 0.000 1.139 187 R CA 2.346 58.596 56.100 0.251 0.000 0.952 187 R CB -0.694 29.779 30.300 0.288 0.000 0.854 187 R HN 0.406 nan 8.270 nan 0.000 0.436 188 D N 0.403 120.858 120.400 0.092 0.000 2.389 188 D HA -0.089 4.550 4.640 -0.000 0.000 0.221 188 D C 1.732 177.979 176.300 -0.089 0.000 0.974 188 D CA 0.692 54.720 54.000 0.047 0.000 0.923 188 D CB 0.023 40.834 40.800 0.020 0.000 0.892 188 D HN 0.406 nan 8.370 nan 0.000 0.518 189 I N -0.895 119.563 120.570 -0.186 0.000 2.364 189 I HA -0.143 4.027 4.170 -0.000 0.000 0.241 189 I C 1.529 177.312 176.117 -0.556 0.000 1.082 189 I CA 0.427 61.482 61.300 -0.407 0.000 1.401 189 I CB -0.142 37.504 38.000 -0.590 0.000 1.126 189 I HN -0.122 nan 8.210 nan 0.000 0.429 190 F N 0.238 119.844 119.950 -0.573 0.000 2.641 190 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 190 F C 2.349 177.651 175.800 -0.830 0.000 1.146 190 F CA 1.042 58.554 58.000 -0.813 0.000 1.464 190 F CB -0.834 37.248 39.000 -1.529 0.000 1.101 190 F HN 0.203 nan 8.300 nan 0.000 0.585 191 H N -0.951 117.746 119.070 -0.620 0.000 2.343 191 H HA -0.078 4.478 4.556 -0.000 0.000 0.303 191 H C 2.259 177.499 175.328 -0.147 0.000 1.068 191 H CA 1.088 56.909 56.048 -0.379 0.000 1.359 191 H CB 0.074 29.825 29.762 -0.019 0.000 1.402 191 H HN 0.009 nan 8.280 nan 0.000 0.515 192 V N 0.840 120.702 119.914 -0.086 0.000 2.490 192 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 192 V C 2.463 178.496 176.094 -0.102 0.000 1.061 192 V CA 1.713 63.928 62.300 -0.141 0.000 1.064 192 V CB -0.537 31.171 31.823 -0.192 0.000 0.670 192 V HN 0.646 nan 8.190 nan 0.000 0.461 193 A N -1.468 121.256 122.820 -0.160 0.000 2.169 193 A HA -0.007 4.313 4.320 -0.000 0.000 0.210 193 A C 2.249 179.801 177.584 -0.054 0.000 1.168 193 A CA 1.158 53.112 52.037 -0.137 0.000 0.813 193 A CB -0.409 18.448 19.000 -0.238 0.000 0.861 193 A HN 0.429 nan 8.150 nan 0.000 0.481 194 T N 0.884 115.420 114.554 -0.029 0.000 2.720 194 T HA -0.146 4.203 4.350 -0.000 0.000 0.268 194 T C 1.633 176.388 174.700 0.092 0.000 1.037 194 T CA 1.656 63.800 62.100 0.073 0.000 1.144 194 T CB -0.298 68.683 68.868 0.188 0.000 0.864 194 T HN 0.232 nan 8.240 nan 0.000 0.444 195 L N 1.000 122.281 121.223 0.097 0.000 2.191 195 L HA 0.090 4.430 4.340 -0.000 0.000 0.212 195 L C 2.677 179.573 176.870 0.043 0.000 1.103 195 L CA 1.128 56.019 54.840 0.085 0.000 0.769 195 L CB -1.289 40.824 42.059 0.090 0.000 0.908 195 L HN 0.235 nan 8.230 nan 0.000 0.438 196 A N -1.787 121.043 122.820 0.017 0.000 1.968 196 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 196 A C 2.436 180.032 177.584 0.020 0.000 1.169 196 A CA 1.452 53.492 52.037 0.006 0.000 0.638 196 A CB -0.966 18.021 19.000 -0.021 0.000 0.812 196 A HN 0.490 nan 8.150 nan 0.000 0.446 197 C N -1.487 117.833 119.300 0.033 0.000 2.496 197 C HA -0.040 4.420 4.460 -0.000 0.000 0.281 197 C C 2.815 177.835 174.990 0.049 0.000 1.250 197 C CA 1.155 60.201 59.018 0.046 0.000 1.717 197 C CB -1.195 26.582 27.740 0.063 0.000 2.082 197 C HN 0.586 nan 8.230 nan 0.000 0.472 198 V N 1.836 121.785 119.914 0.059 0.000 2.323 198 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 198 V C 2.082 178.205 176.094 0.048 0.000 1.041 198 V CA 2.462 64.797 62.300 0.058 0.000 1.025 198 V CB -0.953 30.912 31.823 0.071 0.000 0.656 198 V HN 0.460 nan 8.190 nan 0.000 0.451 199 N N 0.285 119.013 118.700 0.047 0.000 2.132 199 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 199 N C 1.007 176.536 175.510 0.032 0.000 1.015 199 N CA 1.577 54.650 53.050 0.038 0.000 0.864 199 N CB -0.566 37.942 38.487 0.035 0.000 1.006 199 N HN 0.733 nan 8.380 nan 0.000 0.430 200 K N 0.000 120.419 120.400 0.031 0.000 2.780 200 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 200 K CA 0.000 56.303 56.287 0.027 0.000 0.838 200 K CB 0.000 32.517 32.500 0.028 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543