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 1rxc_1_K DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAXX XXXXXSHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.015 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 5 D N 0.291 120.701 120.400 0.016 0.000 2.234 5 D HA 0.116 4.755 4.640 -0.001 0.000 0.205 5 D C 0.974 177.294 176.300 0.033 0.000 0.962 5 D CA 1.850 55.863 54.000 0.022 0.000 0.855 5 D CB 0.297 41.108 40.800 0.020 0.000 0.951 5 D HN 0.721 nan 8.370 nan 0.000 0.500 6 V N -2.131 117.803 119.914 0.034 0.000 2.789 6 V HA 0.327 4.446 4.120 -0.001 0.000 0.311 6 V C 0.679 176.805 176.094 0.054 0.000 1.073 6 V CA -1.047 61.286 62.300 0.055 0.000 0.921 6 V CB 1.642 33.490 31.823 0.042 0.000 1.009 6 V HN -0.078 nan 8.190 nan 0.000 0.426 7 F N 1.760 121.650 119.950 -0.100 0.000 2.163 7 F HA 0.001 4.527 4.527 -0.002 0.000 0.297 7 F C 1.984 177.599 175.800 -0.309 0.000 1.094 7 F CA 2.195 60.063 58.000 -0.220 0.000 1.290 7 F CB 0.247 39.077 39.000 -0.284 0.000 1.017 7 F HN 0.830 nan 8.300 nan 0.000 0.483 8 H N -0.617 118.341 119.070 -0.186 0.000 2.406 8 H HA 0.149 4.704 4.556 -0.001 0.000 0.304 8 H C 2.039 177.258 175.328 -0.181 0.000 1.042 8 H CA 1.245 57.139 56.048 -0.256 0.000 1.360 8 H CB -0.092 29.562 29.762 -0.180 0.000 1.448 8 H HN 0.141 nan 8.280 nan 0.000 0.553 9 L N -0.388 120.797 121.223 -0.064 0.000 2.395 9 L HA 0.125 4.464 4.340 -0.001 0.000 0.218 9 L C 1.095 178.036 176.870 0.117 0.000 1.130 9 L CA 0.679 55.532 54.840 0.021 0.000 0.826 9 L CB -0.374 41.664 42.059 -0.036 0.000 0.941 9 L HN 0.545 nan 8.230 nan 0.000 0.451 10 G N 1.408 110.175 108.800 -0.056 0.000 2.246 10 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.273 10 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.273 10 G C -0.154 174.780 174.900 0.058 0.000 1.055 10 G CA 0.108 45.164 45.100 -0.074 0.000 0.851 10 G HN 0.259 nan 8.290 nan 0.000 0.500 11 L N -0.226 121.016 121.223 0.033 0.000 2.323 11 L HA 0.865 5.204 4.340 -0.001 0.000 0.265 11 L C 0.830 177.712 176.870 0.021 0.000 1.012 11 L CA -0.549 54.312 54.840 0.035 0.000 0.820 11 L CB 2.300 44.383 42.059 0.040 0.000 1.334 11 L HN 0.370 nan 8.230 nan 0.000 0.427 12 T N -3.173 111.391 114.554 0.017 0.000 2.949 12 T HA 0.290 4.639 4.350 -0.001 0.000 0.287 12 T C 0.687 175.394 174.700 0.012 0.000 1.034 12 T CA -0.751 61.357 62.100 0.013 0.000 1.018 12 T CB 1.893 70.767 68.868 0.009 0.000 1.135 12 T HN 0.651 nan 8.240 nan 0.000 0.532 13 K N 0.382 120.788 120.400 0.011 0.000 2.103 13 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 13 K C 2.075 178.677 176.600 0.004 0.000 1.048 13 K CA 1.511 57.803 56.287 0.009 0.000 0.930 13 K CB -0.229 32.276 32.500 0.008 0.000 0.716 13 K HN 0.687 nan 8.250 nan 0.000 0.444 14 N N 0.653 119.354 118.700 0.002 0.000 2.331 14 N HA -0.145 4.594 4.740 -0.001 0.000 0.180 14 N C 0.798 176.305 175.510 -0.003 0.000 1.019 14 N CA 1.032 54.082 53.050 -0.001 0.000 0.881 14 N CB 0.004 38.490 38.487 -0.002 0.000 0.972 14 N HN 0.218 nan 8.380 nan 0.000 0.435 15 D N 0.875 121.274 120.400 -0.002 0.000 2.182 15 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 15 D C 1.819 178.117 176.300 -0.003 0.000 0.986 15 D CA 0.677 54.674 54.000 -0.006 0.000 0.847 15 D CB -0.043 40.756 40.800 -0.001 0.000 0.942 15 D HN 0.281 nan 8.370 nan 0.000 0.467 16 L N 0.354 121.578 121.223 0.001 0.000 2.291 16 L HA -0.014 4.325 4.340 -0.001 0.000 0.214 16 L C 0.916 177.783 176.870 -0.004 0.000 1.120 16 L CA 0.688 55.528 54.840 -0.000 0.000 0.799 16 L CB -0.330 41.727 42.059 -0.003 0.000 0.925 16 L HN 0.019 nan 8.230 nan 0.000 0.446 17 Q N -0.436 119.361 119.800 -0.005 0.000 2.457 17 Q HA -0.292 4.047 4.340 -0.001 0.000 0.283 17 Q C 1.123 177.118 176.000 -0.007 0.000 1.234 17 Q CA 0.466 56.266 55.803 -0.006 0.000 0.877 17 Q CB -2.078 26.657 28.738 -0.005 0.000 1.250 17 Q HN 0.668 nan 8.270 nan 0.000 0.481 18 G N -1.883 106.911 108.800 -0.009 0.000 2.176 18 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.253 18 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.253 18 G C 0.283 175.171 174.900 -0.019 0.000 0.979 18 G CA 0.275 45.368 45.100 -0.012 0.000 0.641 18 G HN 1.112 nan 8.290 nan 0.000 0.530 19 A N 0.337 123.143 122.820 -0.022 0.000 2.498 19 A HA 0.619 4.938 4.320 -0.001 0.000 0.239 19 A C 1.458 179.008 177.584 -0.057 0.000 1.068 19 A CA 1.744 53.760 52.037 -0.035 0.000 0.766 19 A CB 0.275 19.256 19.000 -0.030 0.000 1.003 19 A HN 1.621 nan 8.150 nan 0.000 0.497 20 T N 0.098 114.607 114.554 -0.075 0.000 3.043 20 T HA 0.396 4.745 4.350 -0.001 0.000 0.272 20 T C 0.056 174.649 174.700 -0.178 0.000 0.990 20 T CA 0.025 62.060 62.100 -0.109 0.000 0.897 20 T CB -0.460 68.363 68.868 -0.074 0.000 1.111 20 T HN 0.508 nan 8.240 nan 0.000 0.529 21 L N 1.704 122.830 121.223 -0.163 0.000 2.365 21 L HA 0.871 5.210 4.340 -0.001 0.000 0.273 21 L C -1.277 175.476 176.870 -0.196 0.000 1.000 21 L CA -0.921 53.799 54.840 -0.200 0.000 0.819 21 L CB 1.826 43.816 42.059 -0.116 0.000 1.284 21 L HN 0.224 nan 8.230 nan 0.000 0.418 22 A N 5.792 128.450 122.820 -0.270 0.000 2.393 22 A HA 0.700 5.019 4.320 -0.001 0.000 0.306 22 A C -1.010 176.556 177.584 -0.029 0.000 1.050 22 A CA -0.539 51.416 52.037 -0.135 0.000 0.724 22 A CB 1.086 20.002 19.000 -0.139 0.000 1.248 22 A HN 0.664 nan 8.150 nan 0.000 0.424 23 I N 2.664 123.246 120.570 0.020 0.000 2.331 23 I HA 0.370 4.539 4.170 -0.001 0.000 0.292 23 I C -0.202 175.963 176.117 0.080 0.000 0.998 23 I CA -0.673 60.654 61.300 0.045 0.000 1.267 23 I CB 1.730 39.742 38.000 0.020 0.000 1.386 23 I HN 0.461 nan 8.210 nan 0.000 0.476 24 V N 5.594 125.569 119.914 0.103 0.000 2.276 24 V HA 0.475 4.595 4.120 -0.001 0.000 0.268 24 V C -2.489 173.650 176.094 0.074 0.000 1.032 24 V CA -1.974 60.395 62.300 0.115 0.000 0.810 24 V CB 0.304 32.228 31.823 0.168 0.000 1.060 24 V HN 0.456 nan 8.190 nan 0.000 0.446 25 P HA 0.277 nan 4.420 nan 0.000 0.274 25 P C 0.997 178.319 177.300 0.036 0.000 1.256 25 P CA 0.388 63.507 63.100 0.031 0.000 0.795 25 P CB 1.489 33.195 31.700 0.010 0.000 1.038 26 G N -0.557 108.254 108.800 0.018 0.000 2.441 26 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.212 26 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.212 26 G C 0.227 175.123 174.900 -0.008 0.000 1.164 26 G CA 0.402 45.507 45.100 0.009 0.000 0.811 26 G HN 0.498 nan 8.290 nan 0.000 0.535 27 D N 0.535 120.926 120.400 -0.015 0.000 2.313 27 D HA 0.265 4.904 4.640 -0.001 0.000 0.239 27 D C -1.180 175.107 176.300 -0.022 0.000 1.142 27 D CA -2.459 51.523 54.000 -0.029 0.000 0.847 27 D CB 2.123 42.903 40.800 -0.034 0.000 1.082 27 D HN -0.032 nan 8.370 nan 0.000 0.480 28 P HA -0.129 nan 4.420 nan 0.000 0.217 28 P C 0.510 177.803 177.300 -0.012 0.000 1.148 28 P CA 0.897 63.996 63.100 -0.002 0.000 0.828 28 P CB 0.460 32.154 31.700 -0.011 0.000 0.783 29 D N -0.993 119.389 120.400 -0.029 0.000 2.312 29 D HA -0.082 4.557 4.640 -0.001 0.000 0.211 29 D C 1.970 178.225 176.300 -0.076 0.000 0.964 29 D CA 0.613 54.587 54.000 -0.043 0.000 0.877 29 D CB -0.394 40.383 40.800 -0.037 0.000 0.924 29 D HN 0.192 nan 8.370 nan 0.000 0.515 30 R N 0.300 120.757 120.500 -0.072 0.000 2.299 30 R HA 0.029 4.368 4.340 -0.001 0.000 0.197 30 R C 1.575 177.793 176.300 -0.137 0.000 0.971 30 R CA 0.207 56.254 56.100 -0.090 0.000 1.030 30 R CB 0.180 30.446 30.300 -0.057 0.000 0.932 30 R HN -0.063 nan 8.270 nan 0.000 0.477 31 V N 0.641 120.462 119.914 -0.156 0.000 2.323 31 V HA -0.206 3.913 4.120 -0.001 0.000 0.244 31 V C 2.194 177.979 176.094 -0.515 0.000 1.041 31 V CA 2.136 64.308 62.300 -0.213 0.000 1.025 31 V CB -0.450 31.321 31.823 -0.087 0.000 0.656 31 V HN 0.468 nan 8.190 nan 0.000 0.451 32 E N 0.384 120.124 120.200 -0.766 0.000 2.085 32 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 32 E C 2.149 178.348 176.600 -0.669 0.000 0.994 32 E CA 1.586 57.250 56.400 -1.227 0.000 0.801 32 E CB -0.032 29.137 29.700 -0.886 0.000 0.743 32 E HN 0.461 nan 8.360 nan 0.000 0.453 33 K N 0.299 120.472 120.400 -0.379 0.000 2.057 33 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 33 K C 1.955 178.442 176.600 -0.189 0.000 1.049 33 K CA 1.379 57.529 56.287 -0.228 0.000 0.931 33 K CB -0.113 32.298 32.500 -0.147 0.000 0.714 33 K HN 0.240 nan 8.250 nan 0.000 0.440 34 I N -0.105 120.352 120.570 -0.189 0.000 2.353 34 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 34 I C 2.154 178.200 176.117 -0.119 0.000 1.119 34 I CA 0.912 62.139 61.300 -0.123 0.000 1.417 34 I CB -0.242 37.704 38.000 -0.090 0.000 1.078 34 I HN 0.113 nan 8.210 nan 0.000 0.421 35 A N 0.782 123.489 122.820 -0.189 0.000 1.972 35 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 35 A C 2.450 179.990 177.584 -0.072 0.000 1.169 35 A CA 1.765 53.736 52.037 -0.110 0.000 0.635 35 A CB -0.695 18.211 19.000 -0.157 0.000 0.810 35 A HN 0.420 nan 8.150 nan 0.000 0.446 36 A N -0.516 122.219 122.820 -0.141 0.000 2.119 36 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 36 A C 1.877 179.436 177.584 -0.042 0.000 1.153 36 A CA 0.855 52.846 52.037 -0.078 0.000 0.692 36 A CB -0.444 18.488 19.000 -0.112 0.000 0.799 36 A HN 0.471 nan 8.150 nan 0.000 0.458 37 L N -1.192 120.002 121.223 -0.048 0.000 2.478 37 L HA 0.046 4.385 4.340 -0.001 0.000 0.223 37 L C 1.213 178.074 176.870 -0.015 0.000 1.140 37 L CA 0.293 55.115 54.840 -0.030 0.000 0.842 37 L CB -0.506 41.532 42.059 -0.035 0.000 0.953 37 L HN 0.445 nan 8.230 nan 0.000 0.452 38 M N -1.363 118.234 119.600 -0.006 0.000 2.799 38 M HA 0.305 4.784 4.480 -0.001 0.000 0.274 38 M C -0.690 175.624 176.300 0.023 0.000 1.137 38 M CA -0.756 54.549 55.300 0.008 0.000 0.897 38 M CB 1.030 33.638 32.600 0.015 0.000 1.567 38 M HN -0.195 nan 8.290 nan 0.000 0.536 39 D N 0.816 121.233 120.400 0.028 0.000 2.217 39 D HA 0.244 4.883 4.640 -0.001 0.000 0.248 39 D C -0.540 175.790 176.300 0.049 0.000 1.008 39 D CA -0.187 53.833 54.000 0.033 0.000 0.914 39 D CB 0.972 41.785 40.800 0.021 0.000 1.182 39 D HN 0.393 nan 8.370 nan 0.000 0.451 40 K N -0.072 120.358 120.400 0.051 0.000 3.451 40 K HA -0.125 4.194 4.320 -0.001 0.000 0.273 40 K C -2.334 174.320 176.600 0.090 0.000 0.944 40 K CA 0.189 56.510 56.287 0.056 0.000 0.734 40 K CB -1.437 31.084 32.500 0.034 0.000 1.437 40 K HN 0.378 nan 8.250 nan 0.000 0.454 41 P HA 0.218 nan 4.420 nan 0.000 0.282 41 P C -0.257 177.190 177.300 0.246 0.000 1.262 41 P CA -0.198 63.075 63.100 0.288 0.000 0.773 41 P CB 1.242 33.163 31.700 0.368 0.000 0.879 42 V N 4.178 124.140 119.914 0.081 0.000 2.638 42 V HA 0.291 4.410 4.120 -0.001 0.000 0.306 42 V C 0.437 176.049 176.094 -0.803 0.000 1.052 42 V CA -0.937 61.186 62.300 -0.295 0.000 0.885 42 V CB 2.247 33.969 31.823 -0.168 0.000 0.999 42 V HN 0.480 nan 8.190 nan 0.000 0.424 43 K N 3.394 122.930 120.400 -1.439 0.000 2.379 43 K HA 0.360 4.679 4.320 -0.001 0.000 0.284 43 K C 0.304 176.513 176.600 -0.650 0.000 1.044 43 K CA -0.163 55.181 56.287 -1.571 0.000 0.974 43 K CB 0.673 32.430 32.500 -1.238 0.000 0.962 43 K HN 0.629 nan 8.250 nan 0.000 0.474 44 L N 2.801 123.766 121.223 -0.430 0.000 2.189 44 L HA 0.270 4.609 4.340 -0.001 0.000 0.199 44 L C 0.610 177.406 176.870 -0.123 0.000 1.074 44 L CA 0.297 55.024 54.840 -0.189 0.000 0.783 44 L CB 0.138 42.149 42.059 -0.080 0.000 0.955 44 L HN 0.728 nan 8.230 nan 0.000 0.460 45 A N -1.284 121.485 122.820 -0.085 0.000 2.610 45 A HA 0.629 4.948 4.320 -0.001 0.000 0.291 45 A C -1.146 176.392 177.584 -0.076 0.000 1.086 45 A CA -0.292 51.703 52.037 -0.070 0.000 0.677 45 A CB 1.767 20.805 19.000 0.063 0.000 1.278 45 A HN -0.135 nan 8.150 nan 0.000 0.414 46 S N 0.673 116.212 115.700 -0.268 0.000 2.673 46 S HA 0.595 5.064 4.470 -0.001 0.000 0.256 46 S C -1.670 172.671 174.600 -0.432 0.000 1.141 46 S CA -0.473 57.608 58.200 -0.198 0.000 1.109 46 S CB 0.098 63.234 63.200 -0.107 0.000 1.101 46 S HN 0.683 nan 8.310 nan 0.000 0.471 47 H N 3.481 122.611 119.070 0.101 0.000 2.667 47 H HA 0.531 5.086 4.556 -0.002 0.000 0.353 47 H C 0.610 176.001 175.328 0.104 0.000 1.072 47 H CA -0.521 55.581 56.048 0.091 0.000 1.214 47 H CB 1.525 31.345 29.762 0.096 0.000 1.600 47 H HN 0.717 nan 8.280 nan 0.000 0.527 48 R N 0.543 121.117 120.500 0.123 0.000 3.750 48 R HA -0.243 4.097 4.340 -0.001 0.000 0.495 48 R C 1.136 177.342 176.300 -0.157 0.000 0.241 48 R CA 1.921 58.005 56.100 -0.027 0.000 1.551 48 R CB -0.743 29.537 30.300 -0.034 0.000 0.956 48 R HN 0.775 nan 8.270 nan 0.000 0.584 49 E N 1.766 121.696 120.200 -0.450 0.000 2.465 49 E HA 0.021 4.371 4.350 -0.001 0.000 0.191 49 E C -0.353 176.015 176.600 -0.387 0.000 1.053 49 E CA 0.502 56.641 56.400 -0.435 0.000 0.869 49 E CB 0.208 29.614 29.700 -0.490 0.000 0.977 49 E HN 0.303 nan 8.360 nan 0.000 0.483 50 F N 1.782 121.770 119.950 0.062 0.000 2.303 50 F HA 0.317 4.843 4.527 -0.002 0.000 0.368 50 F C 0.139 175.991 175.800 0.087 0.000 1.105 50 F CA -0.619 57.429 58.000 0.080 0.000 1.153 50 F CB 1.469 40.531 39.000 0.103 0.000 1.362 50 F HN -0.323 nan 8.300 nan 0.000 0.511 51 T N 2.169 116.860 114.554 0.228 0.000 2.758 51 T HA 0.450 4.799 4.350 -0.001 0.000 0.285 51 T C -0.005 174.850 174.700 0.258 0.000 0.981 51 T CA -0.453 61.771 62.100 0.207 0.000 0.965 51 T CB 0.924 69.898 68.868 0.177 0.000 0.927 51 T HN 0.392 nan 8.240 nan 0.000 0.448 52 T N 3.743 118.448 114.554 0.252 0.000 2.792 52 T HA 0.499 4.848 4.350 -0.001 0.000 0.280 52 T C -0.979 173.900 174.700 0.299 0.000 0.990 52 T CA -0.597 61.651 62.100 0.246 0.000 0.960 52 T CB 0.707 69.667 68.868 0.154 0.000 0.939 52 T HN 0.439 nan 8.240 nan 0.000 0.439 53 W N 1.699 123.016 121.300 0.027 0.000 2.736 53 W HA 0.683 5.343 4.660 -0.001 0.000 0.355 53 W C 0.224 176.750 176.519 0.011 0.000 1.102 53 W CA -1.169 56.185 57.345 0.015 0.000 1.164 53 W CB 1.196 30.663 29.460 0.010 0.000 1.422 53 W HN 0.365 nan 8.180 nan 0.000 0.572 54 R N 1.329 121.952 120.500 0.205 0.000 2.599 54 R HA 0.832 5.171 4.340 -0.001 0.000 0.295 54 R C -0.653 175.739 176.300 0.154 0.000 0.963 54 R CA -0.346 55.830 56.100 0.127 0.000 0.883 54 R CB 1.518 31.846 30.300 0.047 0.000 1.171 54 R HN 0.642 nan 8.270 nan 0.000 0.450 55 A N 2.857 125.746 122.820 0.115 0.000 2.539 55 A HA 0.604 4.923 4.320 -0.001 0.000 0.272 55 A C -1.345 176.270 177.584 0.051 0.000 1.286 55 A CA -0.649 51.446 52.037 0.097 0.000 0.792 55 A CB 1.596 20.656 19.000 0.101 0.000 1.355 55 A HN 0.704 nan 8.150 nan 0.000 0.472 56 E N -1.004 119.220 120.200 0.040 0.000 2.317 56 E HA 0.576 4.925 4.350 -0.001 0.000 0.270 56 E C -2.201 174.407 176.600 0.014 0.000 0.885 56 E CA -0.637 55.776 56.400 0.021 0.000 0.760 56 E CB 2.449 32.160 29.700 0.019 0.000 1.227 56 E HN 0.355 nan 8.360 nan 0.000 0.434 57 L N 3.314 124.540 121.223 0.005 0.000 2.482 57 L HA 0.296 4.635 4.340 -0.001 0.000 0.269 57 L C -1.274 175.593 176.870 -0.004 0.000 0.967 57 L CA -0.127 54.712 54.840 -0.001 0.000 0.851 57 L CB 1.351 43.406 42.059 -0.006 0.000 1.242 57 L HN 0.544 nan 8.230 nan 0.000 0.404 58 D N 4.320 124.717 120.400 -0.004 0.000 2.708 58 D HA -0.199 4.440 4.640 -0.001 0.000 0.236 58 D C 1.145 177.443 176.300 -0.003 0.000 1.146 58 D CA 1.536 55.533 54.000 -0.005 0.000 0.662 58 D CB -0.999 39.797 40.800 -0.008 0.000 1.059 58 D HN 1.209 nan 8.370 nan 0.000 0.428 59 G N -0.755 108.044 108.800 -0.001 0.000 2.168 59 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.263 59 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.263 59 G C 0.250 175.149 174.900 -0.001 0.000 0.977 59 G CA 0.844 45.944 45.100 -0.000 0.000 0.659 59 G HN 0.473 nan 8.290 nan 0.000 0.533 60 K N 0.915 121.313 120.400 -0.003 0.000 2.207 60 K HA 0.481 4.800 4.320 -0.001 0.000 0.255 60 K C -2.697 173.901 176.600 -0.004 0.000 0.941 60 K CA -1.960 54.324 56.287 -0.006 0.000 0.825 60 K CB 2.812 35.306 32.500 -0.010 0.000 1.119 60 K HN 0.024 nan 8.250 nan 0.000 0.430 61 P HA 0.172 nan 4.420 nan 0.000 0.280 61 P C -0.688 176.607 177.300 -0.007 0.000 1.244 61 P CA -0.344 62.755 63.100 -0.001 0.000 0.784 61 P CB 0.941 32.639 31.700 -0.003 0.000 0.913 62 V N 4.210 124.126 119.914 0.003 0.000 2.925 62 V HA 0.412 4.531 4.120 -0.001 0.000 0.311 62 V C 0.150 176.256 176.094 0.019 0.000 1.104 62 V CA -0.814 61.484 62.300 -0.003 0.000 0.954 62 V CB 2.570 34.391 31.823 -0.002 0.000 1.022 62 V HN 0.408 nan 8.190 nan 0.000 0.427 63 I N 2.935 123.510 120.570 0.008 0.000 2.525 63 I HA 0.562 4.732 4.170 -0.001 0.000 0.301 63 I C -0.473 175.680 176.117 0.060 0.000 0.992 63 I CA -0.559 60.767 61.300 0.043 0.000 1.162 63 I CB 2.025 40.037 38.000 0.020 0.000 1.332 63 I HN 0.294 nan 8.210 nan 0.000 0.458 64 V N 4.794 124.774 119.914 0.111 0.000 2.483 64 V HA 0.411 4.530 4.120 -0.001 0.000 0.297 64 V C -0.527 175.653 176.094 0.143 0.000 1.027 64 V CA -0.524 61.837 62.300 0.102 0.000 0.855 64 V CB 2.052 33.917 31.823 0.069 0.000 0.995 64 V HN 0.898 nan 8.190 nan 0.000 0.424 65 C N 5.125 124.505 119.300 0.134 0.000 2.516 65 C HA 0.708 5.168 4.460 -0.001 0.000 0.338 65 C C 0.484 175.575 174.990 0.168 0.000 1.132 65 C CA -0.342 58.777 59.018 0.168 0.000 1.310 65 C CB 0.937 28.778 27.740 0.168 0.000 1.898 65 C HN 1.058 nan 8.230 nan 0.000 0.452 66 S N 3.463 119.271 115.700 0.180 0.000 2.580 66 S HA 0.386 4.855 4.470 -0.001 0.000 0.274 66 S C 0.923 175.669 174.600 0.242 0.000 1.329 66 S CA 0.404 58.696 58.200 0.153 0.000 1.036 66 S CB 1.334 64.589 63.200 0.093 0.000 0.919 66 S HN 1.073 nan 8.310 nan 0.000 0.515 67 T N -0.981 113.673 114.554 0.168 0.000 3.022 67 T HA 0.508 4.857 4.350 -0.001 0.000 0.250 67 T C 1.220 175.973 174.700 0.088 0.000 1.060 67 T CA 0.251 62.475 62.100 0.207 0.000 1.013 67 T CB -0.956 67.983 68.868 0.117 0.000 0.982 67 T HN 1.860 nan 8.240 nan 0.000 0.508 68 G N 1.709 110.495 108.800 -0.024 0.000 2.804 68 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.230 68 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.230 68 G C -0.481 174.395 174.900 -0.040 0.000 1.386 68 G CA -0.422 44.623 45.100 -0.091 0.000 0.875 68 G HN 0.661 nan 8.290 nan 0.000 0.557 69 I N 2.131 122.669 120.570 -0.053 0.000 2.416 69 I HA 0.518 4.687 4.170 -0.001 0.000 0.288 69 I C 1.072 177.178 176.117 -0.018 0.000 1.051 69 I CA 1.168 62.450 61.300 -0.031 0.000 1.375 69 I CB 0.557 38.530 38.000 -0.044 0.000 1.407 69 I HN 1.856 nan 8.210 nan 0.000 0.516 70 G N 3.783 112.582 108.800 -0.002 0.000 2.576 70 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.686 70 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.686 70 G C 0.464 175.368 174.900 0.007 0.000 1.242 70 G CA -0.499 44.602 45.100 0.002 0.000 0.819 70 G HN 0.890 nan 8.290 nan 0.000 0.655 71 G N 0.673 109.475 108.800 0.002 0.000 2.442 71 G HA2 0.045 4.004 3.960 -0.001 0.000 0.219 71 G HA3 0.045 4.004 3.960 -0.001 0.000 0.219 71 G C 0.105 175.009 174.900 0.008 0.000 1.141 71 G CA 2.123 47.223 45.100 0.000 0.000 0.763 71 G HN 0.665 nan 8.290 nan 0.000 0.554 72 P HA -0.119 nan 4.420 nan 0.000 0.213 72 P C 2.477 179.805 177.300 0.046 0.000 1.170 72 P CA 2.429 65.534 63.100 0.009 0.000 0.898 72 P CB -0.257 31.443 31.700 0.001 0.000 0.787 73 S N -1.906 113.835 115.700 0.069 0.000 2.402 73 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 73 S C 1.945 176.677 174.600 0.220 0.000 1.021 73 S CA 1.761 60.070 58.200 0.181 0.000 0.974 73 S CB -1.995 61.267 63.200 0.103 0.000 0.800 73 S HN 0.093 nan 8.310 nan 0.000 0.484 74 T N 3.143 117.762 114.554 0.108 0.000 2.720 74 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 74 T C 2.339 177.032 174.700 -0.011 0.000 1.037 74 T CA 1.897 64.029 62.100 0.053 0.000 1.144 74 T CB -0.771 68.097 68.868 0.001 0.000 0.864 74 T HN 0.802 nan 8.240 nan 0.000 0.444 75 S N 1.264 116.968 115.700 0.006 0.000 2.399 75 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 75 S C 2.062 176.663 174.600 0.001 0.000 1.022 75 S CA 0.889 59.100 58.200 0.019 0.000 0.983 75 S CB -0.767 62.531 63.200 0.165 0.000 0.803 75 S HN 0.517 nan 8.310 nan 0.000 0.480 76 I N 2.227 122.784 120.570 -0.022 0.000 2.163 76 I HA -0.100 4.069 4.170 -0.001 0.000 0.240 76 I C 3.146 179.134 176.117 -0.215 0.000 1.081 76 I CA 1.067 62.288 61.300 -0.132 0.000 1.353 76 I CB -0.799 37.042 38.000 -0.264 0.000 1.054 76 I HN 0.423 nan 8.210 nan 0.000 0.407 77 A N 0.590 123.269 122.820 -0.235 0.000 1.873 77 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 77 A C 2.433 179.970 177.584 -0.079 0.000 1.193 77 A CA 2.184 54.101 52.037 -0.200 0.000 0.629 77 A CB -1.116 17.886 19.000 0.003 0.000 0.826 77 A HN 0.246 nan 8.150 nan 0.000 0.447 78 V N 0.144 119.970 119.914 -0.147 0.000 2.295 78 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 78 V C 2.641 178.648 176.094 -0.145 0.000 1.049 78 V CA 2.458 64.558 62.300 -0.334 0.000 1.024 78 V CB -0.809 30.611 31.823 -0.671 0.000 0.648 78 V HN 0.764 nan 8.190 nan 0.000 0.447 79 E N 0.924 121.066 120.200 -0.096 0.000 2.085 79 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 79 E C 2.065 178.690 176.600 0.041 0.000 0.994 79 E CA 2.078 58.477 56.400 -0.001 0.000 0.801 79 E CB -0.279 29.450 29.700 0.048 0.000 0.743 79 E HN 0.697 nan 8.360 nan 0.000 0.453 80 E N -0.241 119.971 120.200 0.020 0.000 2.112 80 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 80 E C 2.299 178.937 176.600 0.063 0.000 0.979 80 E CA 0.705 57.126 56.400 0.034 0.000 0.814 80 E CB -0.097 29.601 29.700 -0.003 0.000 0.762 80 E HN 0.296 nan 8.360 nan 0.000 0.460 81 L N 0.810 122.094 121.223 0.103 0.000 2.083 81 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 81 L C 2.594 179.568 176.870 0.172 0.000 1.083 81 L CA 1.032 55.967 54.840 0.159 0.000 0.752 81 L CB -0.474 41.763 42.059 0.297 0.000 0.899 81 L HN 0.148 nan 8.230 nan 0.000 0.433 82 A N -0.621 122.341 122.820 0.238 0.000 1.933 82 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 82 A C 2.213 179.858 177.584 0.103 0.000 1.175 82 A CA 1.410 53.568 52.037 0.201 0.000 0.628 82 A CB -0.409 18.707 19.000 0.192 0.000 0.814 82 A HN 0.452 nan 8.150 nan 0.000 0.444 83 Q N -1.105 118.744 119.800 0.082 0.000 2.084 83 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 83 Q C 1.490 177.517 176.000 0.045 0.000 0.978 83 Q CA 1.141 56.977 55.803 0.057 0.000 0.844 83 Q CB -0.193 28.576 28.738 0.051 0.000 0.898 83 Q HN 0.478 nan 8.270 nan 0.000 0.426 84 L N -1.444 119.807 121.223 0.045 0.000 2.552 84 L HA 0.076 4.415 4.340 -0.001 0.000 0.227 84 L C 1.363 178.244 176.870 0.018 0.000 1.146 84 L CA 1.649 56.507 54.840 0.030 0.000 0.858 84 L CB -0.031 42.045 42.059 0.030 0.000 0.969 84 L HN 0.410 nan 8.230 nan 0.000 0.451 85 G N -1.779 107.034 108.800 0.022 0.000 2.227 85 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.168 85 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.168 85 G C 0.287 175.169 174.900 -0.030 0.000 1.006 85 G CA -0.523 44.578 45.100 0.002 0.000 0.684 85 G HN 0.049 nan 8.290 nan 0.000 0.489 86 I N 1.305 121.842 120.570 -0.055 0.000 2.556 86 I HA 0.337 4.506 4.170 -0.001 0.000 0.284 86 I C 1.235 177.242 176.117 -0.183 0.000 1.114 86 I CA 0.163 61.337 61.300 -0.211 0.000 1.418 86 I CB 1.043 38.803 38.000 -0.399 0.000 1.394 86 I HN 0.076 nan 8.210 nan 0.000 0.552 87 R N 3.045 123.416 120.500 -0.215 0.000 2.487 87 R HA 0.204 4.543 4.340 -0.001 0.000 0.272 87 R C -0.294 175.953 176.300 -0.088 0.000 0.928 87 R CA 0.171 56.231 56.100 -0.067 0.000 1.077 87 R CB 0.637 30.922 30.300 -0.024 0.000 1.265 87 R HN 0.539 nan 8.270 nan 0.000 0.537 88 T N 1.112 115.475 114.554 -0.318 0.000 2.879 88 T HA 0.577 4.926 4.350 -0.001 0.000 0.290 88 T C -0.972 173.472 174.700 -0.427 0.000 0.993 88 T CA -0.316 61.665 62.100 -0.199 0.000 0.975 88 T CB 1.275 70.070 68.868 -0.120 0.000 0.981 88 T HN -0.150 nan 8.240 nan 0.000 0.439 89 F N 2.418 122.363 119.950 -0.008 0.000 2.507 89 F HA 0.613 5.139 4.527 -0.001 0.000 0.325 89 F C -0.302 175.493 175.800 -0.009 0.000 1.116 89 F CA -1.136 56.858 58.000 -0.008 0.000 0.930 89 F CB 1.559 40.550 39.000 -0.015 0.000 1.146 89 F HN 0.211 nan 8.300 nan 0.000 0.447 90 L N 3.971 125.281 121.223 0.145 0.000 2.345 90 L HA 0.502 4.841 4.340 -0.001 0.000 0.274 90 L C -0.142 176.777 176.870 0.082 0.000 0.999 90 L CA -0.651 54.239 54.840 0.083 0.000 0.849 90 L CB 1.718 43.797 42.059 0.033 0.000 1.220 90 L HN 0.607 nan 8.230 nan 0.000 0.422 91 R N 3.931 124.473 120.500 0.070 0.000 2.340 91 R HA 0.438 4.778 4.340 -0.001 0.000 0.300 91 R C -0.857 175.462 176.300 0.033 0.000 1.069 91 R CA -0.331 55.800 56.100 0.052 0.000 0.984 91 R CB 1.079 31.401 30.300 0.036 0.000 1.003 91 R HN 0.516 nan 8.270 nan 0.000 0.459 92 I N 4.485 125.072 120.570 0.028 0.000 2.389 92 I HA 0.523 4.692 4.170 -0.001 0.000 0.288 92 I C -0.587 175.539 176.117 0.016 0.000 0.999 92 I CA -0.055 61.256 61.300 0.017 0.000 1.129 92 I CB 1.339 39.345 38.000 0.010 0.000 1.288 92 I HN 0.886 nan 8.210 nan 0.000 0.444 93 G N 4.762 113.572 108.800 0.016 0.000 2.949 93 G HA2 0.700 4.659 3.960 -0.001 0.000 0.285 93 G HA3 0.700 4.659 3.960 -0.001 0.000 0.285 93 G C -0.932 173.980 174.900 0.019 0.000 1.395 93 G CA -0.376 44.734 45.100 0.017 0.000 0.901 93 G HN 0.578 nan 8.290 nan 0.000 0.519 94 T N -2.937 111.631 114.554 0.024 0.000 2.950 94 T HA 0.777 5.126 4.350 -0.001 0.000 0.288 94 T C -0.405 174.320 174.700 0.041 0.000 1.035 94 T CA -0.715 61.404 62.100 0.030 0.000 1.028 94 T CB 2.095 70.981 68.868 0.030 0.000 1.109 94 T HN 0.895 nan 8.240 nan 0.000 0.514 95 T N -0.679 113.900 114.554 0.041 0.000 2.830 95 T HA 0.622 4.971 4.350 -0.001 0.000 0.322 95 T C -0.737 173.983 174.700 0.034 0.000 1.501 95 T CA -0.401 61.724 62.100 0.041 0.000 1.036 95 T CB 1.274 70.157 68.868 0.025 0.000 1.379 95 T HN 1.183 nan 8.240 nan 0.000 0.493 96 G N 1.501 110.321 108.800 0.034 0.000 2.335 96 G HA2 0.659 4.618 3.960 -0.001 0.000 0.316 96 G HA3 0.659 4.618 3.960 -0.001 0.000 0.316 96 G C -0.058 174.852 174.900 0.017 0.000 1.129 96 G CA -0.184 44.931 45.100 0.024 0.000 0.899 96 G HN 0.975 nan 8.290 nan 0.000 0.448 97 A N 2.146 124.956 122.820 -0.017 0.000 2.354 97 A HA 0.545 4.864 4.320 -0.001 0.000 0.269 97 A C 1.044 178.601 177.584 -0.046 0.000 1.109 97 A CA -0.537 51.461 52.037 -0.064 0.000 0.800 97 A CB 0.268 19.201 19.000 -0.112 0.000 1.045 97 A HN 1.246 nan 8.150 nan 0.000 0.489 98 I N -1.905 118.621 120.570 -0.073 0.000 4.009 98 I HA 0.264 4.433 4.170 -0.001 0.000 0.331 98 I C -0.313 175.777 176.117 -0.045 0.000 1.462 98 I CA -0.291 60.987 61.300 -0.036 0.000 1.117 98 I CB 0.133 38.108 38.000 -0.042 0.000 1.091 98 I HN 0.345 nan 8.210 nan 0.000 0.410 99 Q N 2.473 122.208 119.800 -0.108 0.000 2.342 99 Q HA 0.418 4.757 4.340 -0.001 0.000 0.267 99 Q C -2.016 173.893 176.000 -0.152 0.000 1.038 99 Q CA -1.941 53.799 55.803 -0.105 0.000 0.832 99 Q CB 2.360 31.007 28.738 -0.151 0.000 1.323 99 Q HN 0.004 nan 8.270 nan 0.000 0.448 100 P HA -0.122 nan 4.420 nan 0.000 0.225 100 P C 0.794 178.084 177.300 -0.016 0.000 1.156 100 P CA 1.238 64.329 63.100 -0.015 0.000 0.787 100 P CB 0.146 31.868 31.700 0.038 0.000 0.802 101 H N -0.908 118.130 119.070 -0.053 0.000 2.551 101 H HA 0.192 4.747 4.556 -0.002 0.000 0.266 101 H C 0.573 175.849 175.328 -0.087 0.000 0.977 101 H CA -0.179 55.842 56.048 -0.044 0.000 1.163 101 H CB -0.644 29.101 29.762 -0.029 0.000 1.381 101 H HN 0.129 nan 8.280 nan 0.000 0.581 102 I N 2.854 123.063 120.570 -0.601 0.000 2.365 102 I HA 0.081 4.251 4.170 -0.001 0.000 0.291 102 I C -0.195 175.823 176.117 -0.166 0.000 1.004 102 I CA -0.524 60.487 61.300 -0.483 0.000 1.311 102 I CB 0.999 38.624 38.000 -0.625 0.000 1.401 102 I HN 0.060 nan 8.210 nan 0.000 0.491 103 N N 4.534 123.209 118.700 -0.041 0.000 2.443 103 N HA 0.373 5.112 4.740 -0.001 0.000 0.293 103 N C -0.607 174.904 175.510 0.002 0.000 1.159 103 N CA -0.630 52.417 53.050 -0.004 0.000 0.904 103 N CB 1.933 40.439 38.487 0.031 0.000 1.214 103 N HN 0.161 nan 8.380 nan 0.000 0.513 104 V N 0.796 120.709 119.914 -0.001 0.000 2.673 104 V HA 0.270 4.389 4.120 -0.001 0.000 0.303 104 V C 1.511 177.608 176.094 0.004 0.000 1.046 104 V CA 1.456 63.757 62.300 0.002 0.000 1.126 104 V CB 0.293 32.116 31.823 0.000 0.000 0.934 104 V HN 1.029 nan 8.190 nan 0.000 0.487 105 G N 3.685 112.489 108.800 0.006 0.000 2.234 105 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.235 105 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.235 105 G C 0.032 174.948 174.900 0.027 0.000 0.997 105 G CA 0.080 45.179 45.100 -0.002 0.000 0.623 105 G HN 0.670 nan 8.290 nan 0.000 0.514 106 D N 0.136 120.567 120.400 0.052 0.000 2.362 106 D HA 0.468 5.107 4.640 -0.001 0.000 0.238 106 D C 0.571 176.925 176.300 0.089 0.000 1.212 106 D CA 0.224 54.279 54.000 0.092 0.000 0.902 106 D CB 1.465 42.371 40.800 0.177 0.000 1.180 106 D HN 0.256 nan 8.370 nan 0.000 0.445 107 V N 1.793 121.759 119.914 0.087 0.000 2.459 107 V HA 0.374 4.493 4.120 -0.001 0.000 0.295 107 V C -0.048 176.092 176.094 0.076 0.000 1.029 107 V CA -0.727 61.612 62.300 0.065 0.000 0.874 107 V CB 1.435 33.282 31.823 0.040 0.000 0.985 107 V HN 0.269 nan 8.190 nan 0.000 0.438 108 L N 5.163 126.424 121.223 0.063 0.000 2.325 108 L HA 0.606 4.945 4.340 -0.001 0.000 0.281 108 L C -0.715 176.175 176.870 0.033 0.000 1.004 108 L CA -0.753 54.126 54.840 0.065 0.000 0.823 108 L CB 1.987 44.075 42.059 0.048 0.000 1.236 108 L HN 0.341 nan 8.230 nan 0.000 0.415 109 V N 1.983 121.914 119.914 0.028 0.000 2.394 109 V HA 0.310 4.429 4.120 -0.001 0.000 0.282 109 V C 0.357 176.457 176.094 0.011 0.000 1.031 109 V CA -0.345 61.961 62.300 0.010 0.000 0.881 109 V CB 1.671 33.492 31.823 -0.004 0.000 0.982 109 V HN 0.716 nan 8.190 nan 0.000 0.451 110 T N 3.466 118.022 114.554 0.003 0.000 2.771 110 T HA 0.232 4.581 4.350 -0.001 0.000 0.291 110 T C 1.276 175.977 174.700 0.001 0.000 0.954 110 T CA 0.143 62.242 62.100 -0.002 0.000 1.045 110 T CB 1.296 70.158 68.868 -0.010 0.000 0.917 110 T HN 0.963 nan 8.240 nan 0.000 0.484 111 T N 0.584 115.140 114.554 0.004 0.000 2.976 111 T HA 0.511 4.860 4.350 -0.001 0.000 0.257 111 T C 0.736 175.442 174.700 0.010 0.000 1.051 111 T CA 0.267 62.375 62.100 0.014 0.000 1.141 111 T CB 0.189 69.071 68.868 0.023 0.000 0.881 111 T HN 0.744 nan 8.240 nan 0.000 0.461 112 A N -0.023 122.794 122.820 -0.005 0.000 2.564 112 A HA 0.714 5.033 4.320 -0.001 0.000 0.291 112 A C -1.160 176.403 177.584 -0.035 0.000 1.102 112 A CA -0.831 51.199 52.037 -0.012 0.000 0.660 112 A CB 1.285 20.277 19.000 -0.014 0.000 1.283 112 A HN 0.189 nan 8.150 nan 0.000 0.430 113 S N -0.389 115.288 115.700 -0.038 0.000 2.526 113 S HA 0.565 5.034 4.470 -0.001 0.000 0.293 113 S C -0.565 173.978 174.600 -0.095 0.000 1.092 113 S CA -0.488 57.669 58.200 -0.071 0.000 0.980 113 S CB 1.680 64.852 63.200 -0.048 0.000 1.048 113 S HN 0.880 nan 8.310 nan 0.000 0.483 114 V N 3.648 123.449 119.914 -0.188 0.000 2.479 114 V HA 0.169 4.288 4.120 -0.001 0.000 0.281 114 V C 0.594 176.600 176.094 -0.147 0.000 1.031 114 V CA 0.083 62.231 62.300 -0.253 0.000 1.038 114 V CB -0.098 31.357 31.823 -0.614 0.000 0.981 114 V HN 0.691 nan 8.190 nan 0.000 0.478 115 R N 5.427 125.899 120.500 -0.046 0.000 2.891 115 R HA 0.318 4.657 4.340 -0.001 0.000 0.248 115 R C 0.054 176.403 176.300 0.082 0.000 1.439 115 R CA -0.143 55.973 56.100 0.027 0.000 1.288 115 R CB 0.059 30.399 30.300 0.066 0.000 1.212 115 R HN 0.672 nan 8.270 nan 0.000 0.605 116 L N 2.372 123.650 121.223 0.093 0.000 2.851 116 L HA 0.140 4.479 4.340 -0.001 0.000 0.237 116 L C 0.185 177.150 176.870 0.159 0.000 1.257 116 L CA -0.253 54.715 54.840 0.213 0.000 1.061 116 L CB -0.842 41.388 42.059 0.286 0.000 1.372 116 L HN 0.504 nan 8.230 nan 0.000 0.493 117 D N -1.380 119.086 120.400 0.110 0.000 2.497 117 D HA 0.323 4.962 4.640 -0.001 0.000 0.243 117 D C 0.719 177.062 176.300 0.072 0.000 1.039 117 D CA -0.419 53.625 54.000 0.073 0.000 1.052 117 D CB 1.886 42.711 40.800 0.041 0.000 1.344 117 D HN -0.065 nan 8.370 nan 0.000 0.553 118 G N -0.912 107.906 108.800 0.030 0.000 2.651 118 G HA2 0.211 4.170 3.960 -0.001 0.000 0.207 118 G HA3 0.211 4.170 3.960 -0.001 0.000 0.207 118 G C 1.304 176.143 174.900 -0.102 0.000 1.131 118 G CA 0.603 45.709 45.100 0.011 0.000 0.816 118 G HN 0.618 nan 8.290 nan 0.000 0.534 119 A N 1.756 124.476 122.820 -0.167 0.000 1.933 119 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 119 A C 2.684 180.277 177.584 0.015 0.000 1.175 119 A CA 2.442 54.318 52.037 -0.268 0.000 0.628 119 A CB -0.705 18.238 19.000 -0.095 0.000 0.814 119 A HN 0.705 nan 8.150 nan 0.000 0.444 120 S N 0.287 116.051 115.700 0.107 0.000 2.399 120 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 120 S C 1.776 176.505 174.600 0.215 0.000 1.022 120 S CA 1.441 59.765 58.200 0.207 0.000 0.983 120 S CB -0.797 62.478 63.200 0.124 0.000 0.803 120 S HN 0.461 nan 8.310 nan 0.000 0.480 121 L N 0.914 122.236 121.223 0.165 0.000 2.265 121 L HA -0.094 4.245 4.340 -0.001 0.000 0.215 121 L C 2.462 179.438 176.870 0.175 0.000 1.117 121 L CA 1.406 56.349 54.840 0.173 0.000 0.782 121 L CB -0.797 41.375 42.059 0.189 0.000 0.914 121 L HN 0.524 nan 8.230 nan 0.000 0.441 122 H N -1.928 117.073 119.070 -0.115 0.000 2.555 122 H HA -0.023 4.532 4.556 -0.002 0.000 0.269 122 H C 1.428 176.405 175.328 -0.585 0.000 0.988 122 H CA 0.488 56.332 56.048 -0.340 0.000 1.178 122 H CB 0.336 29.836 29.762 -0.437 0.000 1.373 122 H HN 0.327 nan 8.280 nan 0.000 0.588 123 F N -0.062 119.911 119.950 0.039 0.000 2.637 123 F HA 0.424 4.950 4.527 -0.002 0.000 0.284 123 F C 0.914 176.622 175.800 -0.152 0.000 1.105 123 F CA 0.091 58.052 58.000 -0.065 0.000 1.356 123 F CB 0.923 39.866 39.000 -0.096 0.000 1.096 123 F HN -0.036 nan 8.300 nan 0.000 0.616 124 A N 0.265 123.099 122.820 0.024 0.000 2.566 124 A HA 0.608 4.927 4.320 -0.001 0.000 0.297 124 A C -2.800 174.802 177.584 0.029 0.000 1.059 124 A CA -1.389 50.590 52.037 -0.096 0.000 0.691 124 A CB 0.597 19.317 19.000 -0.466 0.000 1.282 124 A HN -0.174 nan 8.150 nan 0.000 0.401 125 P HA 0.107 nan 4.420 nan 0.000 0.270 125 P C 0.940 178.324 177.300 0.140 0.000 1.223 125 P CA -0.283 62.870 63.100 0.089 0.000 0.785 125 P CB 0.662 32.410 31.700 0.079 0.000 0.923 126 L N 2.122 123.417 121.223 0.120 0.000 2.137 126 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 126 L C 2.301 179.255 176.870 0.139 0.000 1.085 126 L CA 1.960 56.876 54.840 0.127 0.000 0.760 126 L CB -1.259 40.862 42.059 0.103 0.000 0.893 126 L HN 0.486 nan 8.230 nan 0.000 0.434 127 E N -1.099 119.180 120.200 0.132 0.000 2.265 127 E HA -0.269 4.080 4.350 -0.001 0.000 0.196 127 E C 0.925 177.603 176.600 0.130 0.000 0.996 127 E CA 0.271 56.738 56.400 0.111 0.000 0.832 127 E CB -0.804 28.951 29.700 0.092 0.000 0.756 127 E HN 0.453 nan 8.360 nan 0.000 0.491 128 F N 4.147 124.122 119.950 0.040 0.000 2.495 128 F HA 0.185 4.712 4.527 -0.001 0.000 0.365 128 F C -2.003 173.817 175.800 0.033 0.000 1.090 128 F CA -2.459 55.564 58.000 0.038 0.000 1.235 128 F CB 0.694 39.722 39.000 0.047 0.000 1.119 128 F HN -0.150 nan 8.300 nan 0.000 0.562 129 P HA 0.155 nan 4.420 nan 0.000 0.280 129 P C -1.235 176.107 177.300 0.069 0.000 1.244 129 P CA -0.428 62.613 63.100 -0.098 0.000 0.784 129 P CB 1.313 32.884 31.700 -0.216 0.000 0.913 130 A N 3.907 126.785 122.820 0.096 0.000 3.063 130 A HA 0.261 4.580 4.320 -0.001 0.000 0.263 130 A C 0.242 177.856 177.584 0.050 0.000 1.736 130 A CA -0.339 51.760 52.037 0.104 0.000 1.408 130 A CB -0.928 18.112 19.000 0.066 0.000 1.108 130 A HN 0.461 nan 8.150 nan 0.000 0.621 131 V N 1.754 121.698 119.914 0.051 0.000 2.481 131 V HA 0.671 4.790 4.120 -0.001 0.000 0.286 131 V C 0.637 176.760 176.094 0.048 0.000 1.042 131 V CA -0.181 62.134 62.300 0.025 0.000 0.928 131 V CB 1.353 33.168 31.823 -0.012 0.000 0.986 131 V HN 0.875 nan 8.190 nan 0.000 0.462 132 A N 4.324 127.169 122.820 0.041 0.000 2.322 132 A HA 0.418 4.737 4.320 -0.001 0.000 0.269 132 A C 0.048 177.674 177.584 0.069 0.000 1.094 132 A CA -0.293 51.772 52.037 0.046 0.000 0.807 132 A CB 0.252 19.270 19.000 0.029 0.000 1.047 132 A HN 1.031 nan 8.150 nan 0.000 0.487 133 D N 0.258 120.701 120.400 0.073 0.000 2.443 133 D HA 0.074 4.713 4.640 -0.001 0.000 0.239 133 D C 0.673 177.039 176.300 0.109 0.000 1.136 133 D CA 0.102 54.161 54.000 0.098 0.000 0.879 133 D CB 0.173 41.023 40.800 0.084 0.000 1.195 133 D HN 0.410 nan 8.370 nan 0.000 0.443 134 F N 2.576 122.534 119.950 0.013 0.000 2.146 134 F HA -0.040 4.486 4.527 -0.002 0.000 0.298 134 F C 1.827 177.632 175.800 0.007 0.000 1.096 134 F CA 1.223 59.227 58.000 0.007 0.000 1.275 134 F CB 0.110 39.113 39.000 0.004 0.000 1.008 134 F HN 0.519 nan 8.300 nan 0.000 0.480 135 E N -0.489 119.683 120.200 -0.047 0.000 2.106 135 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 135 E C 2.323 178.825 176.600 -0.162 0.000 0.984 135 E CA 1.357 57.667 56.400 -0.150 0.000 0.806 135 E CB -0.401 29.308 29.700 0.015 0.000 0.750 135 E HN 0.446 nan 8.360 nan 0.000 0.458 136 C N 0.288 119.537 119.300 -0.085 0.000 2.446 136 C HA -0.086 4.373 4.460 -0.001 0.000 0.277 136 C C 2.851 177.783 174.990 -0.096 0.000 1.275 136 C CA 1.032 60.013 59.018 -0.062 0.000 1.727 136 C CB -0.814 26.922 27.740 -0.008 0.000 2.010 136 C HN 0.496 nan 8.230 nan 0.000 0.486 137 T N 0.478 114.959 114.554 -0.121 0.000 2.746 137 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 137 T C 1.811 176.394 174.700 -0.194 0.000 1.039 137 T CA 2.090 64.115 62.100 -0.126 0.000 1.142 137 T CB -0.477 68.334 68.868 -0.095 0.000 0.866 137 T HN 0.582 nan 8.240 nan 0.000 0.444 138 T N 2.014 116.359 114.554 -0.349 0.000 2.684 138 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 138 T C 2.371 176.952 174.700 -0.198 0.000 1.036 138 T CA 1.259 63.145 62.100 -0.357 0.000 1.148 138 T CB -0.522 67.999 68.868 -0.578 0.000 0.863 138 T HN 0.437 nan 8.240 nan 0.000 0.436 139 A N 0.813 123.536 122.820 -0.162 0.000 1.969 139 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 139 A C 2.269 179.804 177.584 -0.082 0.000 1.169 139 A CA 1.053 53.028 52.037 -0.103 0.000 0.635 139 A CB -0.701 18.250 19.000 -0.081 0.000 0.810 139 A HN 0.474 nan 8.150 nan 0.000 0.445 140 L N -0.812 120.363 121.223 -0.081 0.000 2.109 140 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 140 L C 2.451 179.283 176.870 -0.062 0.000 1.086 140 L CA 0.761 55.564 54.840 -0.061 0.000 0.760 140 L CB -0.372 41.658 42.059 -0.048 0.000 0.910 140 L HN 0.230 nan 8.230 nan 0.000 0.437 141 V N -0.602 119.268 119.914 -0.073 0.000 2.379 141 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 141 V C 2.403 178.459 176.094 -0.063 0.000 1.044 141 V CA 1.530 63.791 62.300 -0.065 0.000 1.036 141 V CB -0.274 31.508 31.823 -0.069 0.000 0.664 141 V HN 0.336 nan 8.190 nan 0.000 0.453 142 E N 0.413 120.571 120.200 -0.070 0.000 2.110 142 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 142 E C 2.200 178.766 176.600 -0.057 0.000 0.988 142 E CA 1.412 57.776 56.400 -0.060 0.000 0.804 142 E CB -0.434 29.228 29.700 -0.062 0.000 0.745 142 E HN 0.552 nan 8.360 nan 0.000 0.458 143 A N 0.381 123.164 122.820 -0.061 0.000 1.930 143 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 143 A C 2.334 179.874 177.584 -0.072 0.000 1.175 143 A CA 1.661 53.660 52.037 -0.063 0.000 0.627 143 A CB -0.709 18.254 19.000 -0.061 0.000 0.815 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 A N -0.310 122.468 122.820 -0.069 0.000 1.930 144 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 144 A C 2.053 179.596 177.584 -0.068 0.000 1.175 144 A CA 2.060 54.053 52.037 -0.074 0.000 0.627 144 A CB -0.365 18.600 19.000 -0.059 0.000 0.815 144 A HN 0.411 nan 8.150 nan 0.000 0.443 145 K N 0.460 120.826 120.400 -0.057 0.000 2.063 145 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 145 K C 2.414 178.986 176.600 -0.046 0.000 1.048 145 K CA 1.711 57.970 56.287 -0.048 0.000 0.928 145 K CB -0.263 32.212 32.500 -0.041 0.000 0.713 145 K HN 0.641 nan 8.250 nan 0.000 0.442 146 S N 0.408 116.077 115.700 -0.052 0.000 2.414 146 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 146 S C 1.847 176.414 174.600 -0.055 0.000 1.022 146 S CA 0.954 59.125 58.200 -0.047 0.000 0.958 146 S CB -0.479 62.693 63.200 -0.046 0.000 0.797 146 S HN 0.424 nan 8.310 nan 0.000 0.493 147 I N -1.857 118.665 120.570 -0.080 0.000 3.793 147 I HA 0.538 4.707 4.170 -0.001 0.000 0.315 147 I C 1.321 177.392 176.117 -0.077 0.000 1.275 147 I CA 0.292 61.531 61.300 -0.102 0.000 1.214 147 I CB -0.459 37.430 38.000 -0.186 0.000 1.018 147 I HN 0.328 nan 8.210 nan 0.000 0.439 148 G N 1.528 110.296 108.800 -0.052 0.000 2.198 148 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.257 148 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.257 148 G C 0.310 175.215 174.900 0.008 0.000 1.042 148 G CA 0.026 45.115 45.100 -0.018 0.000 0.791 148 G HN 0.983 nan 8.290 nan 0.000 0.502 149 A N 0.193 123.006 122.820 -0.013 0.000 2.366 149 A HA 0.721 5.041 4.320 -0.001 0.000 0.272 149 A C 0.931 178.517 177.584 0.004 0.000 1.135 149 A CA 0.906 52.974 52.037 0.051 0.000 0.804 149 A CB 0.570 19.591 19.000 0.035 0.000 1.064 149 A HN 1.690 nan 8.150 nan 0.000 0.499 150 T N 2.435 116.995 114.554 0.011 0.000 2.784 150 T HA 0.413 4.762 4.350 -0.001 0.000 0.291 150 T C 0.100 174.716 174.700 -0.140 0.000 0.942 150 T CA 0.476 62.536 62.100 -0.067 0.000 1.161 150 T CB -0.603 68.244 68.868 -0.034 0.000 0.885 150 T HN 0.629 nan 8.240 nan 0.000 0.534 151 T N 6.048 120.441 114.554 -0.268 0.000 2.893 151 T HA 0.454 4.803 4.350 -0.001 0.000 0.293 151 T C -1.043 173.387 174.700 -0.450 0.000 1.027 151 T CA -0.782 61.174 62.100 -0.240 0.000 0.988 151 T CB 1.025 69.827 68.868 -0.109 0.000 1.043 151 T HN 0.704 nan 8.240 nan 0.000 0.461 152 H N 0.643 119.727 119.070 0.023 0.000 2.572 152 H HA 0.649 5.204 4.556 -0.001 0.000 0.359 152 H C -1.035 174.305 175.328 0.020 0.000 1.134 152 H CA -0.651 55.419 56.048 0.036 0.000 1.187 152 H CB 2.007 31.799 29.762 0.049 0.000 1.597 152 H HN 0.257 nan 8.280 nan 0.000 0.524 153 V N 1.702 121.694 119.914 0.130 0.000 2.487 153 V HA 0.700 4.819 4.120 -0.001 0.000 0.298 153 V C 0.446 176.579 176.094 0.065 0.000 1.028 153 V CA -0.183 62.157 62.300 0.067 0.000 0.860 153 V CB 1.431 33.275 31.823 0.035 0.000 0.991 153 V HN 1.131 nan 8.190 nan 0.000 0.427 154 G N 3.124 111.949 108.800 0.041 0.000 2.367 154 G HA2 0.354 4.313 3.960 -0.001 0.000 0.272 154 G HA3 0.354 4.313 3.960 -0.001 0.000 0.272 154 G C -1.340 173.561 174.900 0.000 0.000 1.271 154 G CA -0.383 44.733 45.100 0.027 0.000 0.893 154 G HN 0.538 nan 8.290 nan 0.000 0.485 155 V N 0.552 120.457 119.914 -0.016 0.000 2.732 155 V HA 0.647 4.766 4.120 -0.001 0.000 0.297 155 V C 0.400 176.442 176.094 -0.087 0.000 1.060 155 V CA 0.109 62.379 62.300 -0.051 0.000 1.038 155 V CB 1.355 33.143 31.823 -0.058 0.000 1.003 155 V HN 0.819 nan 8.190 nan 0.000 0.481 156 T N 2.986 117.470 114.554 -0.116 0.000 2.861 156 T HA 0.638 4.988 4.350 -0.001 0.000 0.287 156 T C -0.244 174.322 174.700 -0.224 0.000 1.003 156 T CA -0.288 61.722 62.100 -0.149 0.000 0.977 156 T CB 1.653 70.469 68.868 -0.086 0.000 0.996 156 T HN 0.934 nan 8.240 nan 0.000 0.448 157 A N 2.187 124.811 122.820 -0.327 0.000 2.269 157 A HA 0.623 4.943 4.320 -0.001 0.000 0.302 157 A C 0.378 177.900 177.584 -0.102 0.000 1.266 157 A CA -0.406 51.403 52.037 -0.381 0.000 0.894 157 A CB 0.365 18.934 19.000 -0.718 0.000 1.147 157 A HN 0.622 nan 8.150 nan 0.000 0.537 158 S N 2.118 117.776 115.700 -0.070 0.000 2.474 158 S HA 0.457 4.926 4.470 -0.001 0.000 0.320 158 S C 0.053 174.671 174.600 0.031 0.000 1.067 158 S CA -0.300 57.900 58.200 -0.001 0.000 1.127 158 S CB 0.142 63.333 63.200 -0.015 0.000 0.971 158 S HN 0.877 nan 8.310 nan 0.000 0.472 159 S N 3.107 118.831 115.700 0.039 0.000 2.525 159 S HA 0.313 4.782 4.470 -0.001 0.000 0.290 159 S C 0.616 175.204 174.600 -0.020 0.000 1.152 159 S CA -0.624 57.575 58.200 -0.001 0.000 1.072 159 S CB 1.010 64.150 63.200 -0.100 0.000 1.027 159 S HN 0.691 nan 8.310 nan 0.000 0.500 160 D N 1.917 122.309 120.400 -0.014 0.000 2.348 160 D HA 0.074 4.713 4.640 -0.001 0.000 0.216 160 D C 0.810 177.096 176.300 -0.024 0.000 0.970 160 D CA 0.905 54.901 54.000 -0.007 0.000 0.889 160 D CB 0.138 40.947 40.800 0.015 0.000 0.912 160 D HN 0.711 nan 8.370 nan 0.000 0.524 161 T N -3.643 110.864 114.554 -0.078 0.000 2.908 161 T HA 0.295 4.644 4.350 -0.001 0.000 0.290 161 T C 0.566 175.204 174.700 -0.103 0.000 1.034 161 T CA -0.891 61.175 62.100 -0.057 0.000 1.010 161 T CB 1.392 70.215 68.868 -0.075 0.000 1.068 161 T HN -0.122 nan 8.240 nan 0.000 0.481 162 F N 0.200 120.015 119.950 -0.224 0.000 2.335 162 F HA 0.191 4.717 4.527 -0.001 0.000 0.296 162 F C 0.941 176.417 175.800 -0.539 0.000 1.091 162 F CA 0.687 58.439 58.000 -0.413 0.000 1.399 162 F CB -0.070 38.611 39.000 -0.531 0.000 1.067 162 F HN 0.670 nan 8.300 nan 0.000 0.520 163 Y N 0.625 120.893 120.300 -0.053 0.000 2.414 163 Y HA 0.163 4.712 4.550 -0.002 0.000 0.248 163 Y C -0.460 175.271 175.900 -0.283 0.000 1.054 163 Y CA 0.314 58.332 58.100 -0.137 0.000 1.156 163 Y CB -2.032 36.430 38.460 0.003 0.000 1.051 163 Y HN -0.230 nan 8.280 nan 0.000 0.485 164 P HA -0.084 nan 4.420 nan 0.000 0.218 164 P C 1.480 178.518 177.300 -0.437 0.000 1.149 164 P CA 2.160 65.126 63.100 -0.223 0.000 0.817 164 P CB -0.222 31.403 31.700 -0.125 0.000 0.785 165 G N -0.018 108.418 108.800 -0.606 0.000 2.509 165 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 165 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 165 G C 1.348 175.858 174.900 -0.649 0.000 1.124 165 G CA 0.279 44.794 45.100 -0.975 0.000 0.776 165 G HN 0.372 nan 8.290 nan 0.000 0.547 166 Q N -0.526 118.855 119.800 -0.700 0.000 2.188 166 Q HA 0.202 4.542 4.340 -0.001 0.000 0.212 166 Q C -0.033 175.614 176.000 -0.588 0.000 0.846 166 Q CA -0.291 54.833 55.803 -1.132 0.000 0.989 166 Q CB 0.514 28.478 28.738 -1.290 0.000 1.114 166 Q HN 0.534 nan 8.270 nan 0.000 0.488 167 E N 1.690 121.684 120.200 -0.343 0.000 2.269 167 E HA -0.226 4.123 4.350 -0.001 0.000 0.223 167 E C -0.871 175.549 176.600 -0.299 0.000 1.244 167 E CA 0.185 56.425 56.400 -0.266 0.000 0.713 167 E CB -0.378 29.316 29.700 -0.010 0.000 1.178 167 E HN 0.351 nan 8.360 nan 0.000 0.370 168 R N 0.063 120.378 120.500 -0.310 0.000 2.308 168 R HA 0.178 4.517 4.340 -0.001 0.000 0.305 168 R C 0.366 176.540 176.300 -0.210 0.000 1.053 168 R CA -0.066 55.948 56.100 -0.142 0.000 0.957 168 R CB 0.459 30.758 30.300 -0.002 0.000 1.022 168 R HN 0.204 nan 8.270 nan 0.000 0.461 169 Y N 0.078 120.410 120.300 0.053 0.000 2.462 169 Y HA -0.014 4.535 4.550 -0.001 0.000 0.253 169 Y C 0.728 176.652 175.900 0.039 0.000 1.095 169 Y CA -0.119 58.006 58.100 0.041 0.000 1.283 169 Y CB 0.585 39.060 38.460 0.026 0.000 1.138 169 Y HN 0.535 nan 8.280 nan 0.000 0.522 170 D N 1.595 122.105 120.400 0.185 0.000 2.494 170 D HA 0.115 4.754 4.640 -0.001 0.000 0.217 170 D C -0.064 176.283 176.300 0.079 0.000 1.153 170 D CA 0.194 54.267 54.000 0.122 0.000 0.954 170 D CB 0.507 41.372 40.800 0.107 0.000 1.034 170 D HN 0.209 nan 8.370 nan 0.000 0.518 171 T N -1.700 112.872 114.554 0.031 0.000 2.716 171 T HA 0.132 4.481 4.350 -0.001 0.000 0.286 171 T C 0.805 175.511 174.700 0.010 0.000 1.052 171 T CA -0.824 61.243 62.100 -0.055 0.000 1.024 171 T CB 0.941 69.753 68.868 -0.094 0.000 1.349 171 T HN 0.148 nan 8.240 nan 0.000 0.525 172 Y N 1.792 122.018 120.300 -0.122 0.000 2.097 172 Y HA -0.122 4.427 4.550 -0.001 0.000 0.282 172 Y C 2.793 178.671 175.900 -0.036 0.000 1.152 172 Y CA 2.759 60.814 58.100 -0.075 0.000 1.136 172 Y CB -0.747 37.662 38.460 -0.085 0.000 0.975 172 Y HN 0.751 nan 8.280 nan 0.000 0.498 173 S N -1.113 114.486 115.700 -0.169 0.000 2.446 173 S HA 0.144 4.613 4.470 -0.001 0.000 0.225 173 S C 1.906 176.450 174.600 -0.095 0.000 1.016 173 S CA 0.614 58.684 58.200 -0.217 0.000 0.943 173 S CB -0.743 62.404 63.200 -0.089 0.000 0.786 173 S HN 0.991 nan 8.310 nan 0.000 0.508 174 G N 1.474 110.263 108.800 -0.018 0.000 2.187 174 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.261 174 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.261 174 G C 0.109 175.101 174.900 0.154 0.000 1.000 174 G CA 0.501 45.644 45.100 0.071 0.000 0.718 174 G HN 0.615 nan 8.290 nan 0.000 0.519 175 R N -1.376 119.181 120.500 0.094 0.000 2.832 175 R HA 0.744 5.083 4.340 -0.001 0.000 0.271 175 R C -0.831 175.499 176.300 0.050 0.000 0.996 175 R CA -0.795 55.377 56.100 0.120 0.000 0.977 175 R CB 2.414 32.751 30.300 0.061 0.000 1.168 175 R HN 0.109 nan 8.270 nan 0.000 0.482 176 V N 1.669 121.631 119.914 0.080 0.000 2.686 176 V HA 0.159 4.278 4.120 -0.001 0.000 0.306 176 V C -0.167 175.992 176.094 0.108 0.000 1.065 176 V CA -0.869 61.433 62.300 0.004 0.000 0.894 176 V CB 2.222 33.931 31.823 -0.190 0.000 1.004 176 V HN 0.519 nan 8.190 nan 0.000 0.424 177 V N 5.669 125.665 119.914 0.137 0.000 2.788 177 V HA 0.064 4.183 4.120 -0.001 0.000 0.307 177 V C 1.862 178.064 176.094 0.179 0.000 1.069 177 V CA 0.710 63.109 62.300 0.166 0.000 1.173 177 V CB 0.951 32.898 31.823 0.207 0.000 0.925 177 V HN 0.964 nan 8.190 nan 0.000 0.492 178 R N 3.286 123.863 120.500 0.129 0.000 2.119 178 R HA -0.266 4.073 4.340 -0.001 0.000 0.246 178 R C 1.933 178.276 176.300 0.070 0.000 1.146 178 R CA 2.742 58.898 56.100 0.093 0.000 0.962 178 R CB -0.588 29.753 30.300 0.069 0.000 0.863 178 R HN 1.001 nan 8.270 nan 0.000 0.442 179 H N -0.775 118.273 119.070 -0.038 0.000 2.353 179 H HA -0.165 4.390 4.556 -0.001 0.000 0.298 179 H C 1.252 176.376 175.328 -0.341 0.000 1.103 179 H CA 2.512 58.432 56.048 -0.214 0.000 1.293 179 H CB -0.283 29.300 29.762 -0.299 0.000 1.372 179 H HN 0.248 nan 8.280 nan 0.000 0.501 180 F N -0.095 119.875 119.950 0.032 0.000 2.727 180 F HA 0.206 4.732 4.527 -0.001 0.000 0.302 180 F C 0.983 176.767 175.800 -0.027 0.000 1.097 180 F CA -0.163 57.825 58.000 -0.021 0.000 1.330 180 F CB 0.231 39.258 39.000 0.045 0.000 1.084 180 F HN -0.120 nan 8.300 nan 0.000 0.578 181 K N 0.610 121.085 120.400 0.125 0.000 2.412 181 K HA 0.265 4.585 4.320 -0.001 0.000 0.284 181 K C 1.177 177.804 176.600 0.045 0.000 1.046 181 K CA 0.869 57.234 56.287 0.131 0.000 0.999 181 K CB 0.136 32.710 32.500 0.123 0.000 0.941 181 K HN 0.362 nan 8.250 nan 0.000 0.474 182 G N 2.302 111.147 108.800 0.075 0.000 2.162 182 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 182 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 182 G C 0.800 175.632 174.900 -0.114 0.000 0.976 182 G CA 0.901 45.996 45.100 -0.009 0.000 0.655 182 G HN 0.737 nan 8.290 nan 0.000 0.533 183 S N -0.652 114.977 115.700 -0.119 0.000 2.387 183 S HA 0.027 4.496 4.470 -0.001 0.000 0.226 183 S C 2.301 176.662 174.600 -0.398 0.000 1.026 183 S CA 1.647 59.631 58.200 -0.360 0.000 0.972 183 S CB -0.298 62.824 63.200 -0.131 0.000 0.814 183 S HN 0.849 nan 8.310 nan 0.000 0.477 184 M N 1.726 121.346 119.600 0.033 0.000 2.080 184 M HA -0.135 4.344 4.480 -0.001 0.000 0.260 184 M C 2.298 178.631 176.300 0.054 0.000 1.068 184 M CA 2.236 57.661 55.300 0.209 0.000 1.109 184 M CB -0.364 32.421 32.600 0.307 0.000 1.342 184 M HN 0.486 nan 8.290 nan 0.000 0.405 185 E N -0.014 120.184 120.200 -0.003 0.000 2.097 185 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 185 E C 1.887 178.438 176.600 -0.081 0.000 1.000 185 E CA 1.717 58.102 56.400 -0.025 0.000 0.804 185 E CB -0.043 29.639 29.700 -0.029 0.000 0.740 185 E HN 0.582 nan 8.360 nan 0.000 0.454 186 E N -0.301 119.764 120.200 -0.223 0.000 2.047 186 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 186 E C 1.927 178.449 176.600 -0.129 0.000 0.987 186 E CA 1.261 57.492 56.400 -0.282 0.000 0.799 186 E CB -0.339 29.040 29.700 -0.535 0.000 0.752 186 E HN 0.519 nan 8.360 nan 0.000 0.449 187 W N 1.566 122.856 121.300 -0.017 0.000 2.338 187 W HA -0.205 4.455 4.660 -0.000 0.000 0.304 187 W C 2.563 179.044 176.519 -0.064 0.000 1.212 187 W CA 0.316 57.626 57.345 -0.058 0.000 1.264 187 W CB -0.298 29.086 29.460 -0.125 0.000 1.142 187 W HN 0.163 nan 8.180 nan 0.000 0.512 188 Q N 0.361 120.249 119.800 0.147 0.000 2.061 188 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 188 Q C 2.518 178.555 176.000 0.062 0.000 0.984 188 Q CA 1.805 57.654 55.803 0.077 0.000 0.846 188 Q CB -0.653 28.116 28.738 0.051 0.000 0.902 188 Q HN 0.338 nan 8.270 nan 0.000 0.421 189 A N 0.476 123.323 122.820 0.045 0.000 2.019 189 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 189 A C 1.880 179.492 177.584 0.048 0.000 1.164 189 A CA 1.176 53.232 52.037 0.031 0.000 0.644 189 A CB -0.354 18.648 19.000 0.005 0.000 0.805 189 A HN 0.309 nan 8.150 nan 0.000 0.449 190 M N -1.492 118.158 119.600 0.084 0.000 2.618 190 M HA 0.157 4.636 4.480 -0.001 0.000 0.240 190 M C 1.339 177.687 176.300 0.079 0.000 1.123 190 M CA 0.804 56.164 55.300 0.099 0.000 1.060 190 M CB 0.241 32.949 32.600 0.181 0.000 1.535 190 M HN 0.617 nan 8.290 nan 0.000 0.507 191 G N 0.665 109.507 108.800 0.070 0.000 2.141 191 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.242 191 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.242 191 G C 0.066 174.987 174.900 0.035 0.000 0.982 191 G CA -0.263 44.868 45.100 0.052 0.000 0.662 191 G HN 0.292 nan 8.290 nan 0.000 0.527 192 V N 1.667 121.598 119.914 0.030 0.000 2.673 192 V HA 0.204 4.323 4.120 -0.001 0.000 0.303 192 V C 1.842 177.895 176.094 -0.067 0.000 1.046 192 V CA 1.132 63.405 62.300 -0.045 0.000 1.126 192 V CB 1.260 33.021 31.823 -0.103 0.000 0.934 192 V HN 0.403 nan 8.190 nan 0.000 0.487 193 M N 3.173 122.719 119.600 -0.091 0.000 2.357 193 M HA 0.122 4.601 4.480 -0.001 0.000 0.266 193 M C 0.593 176.809 176.300 -0.139 0.000 1.095 193 M CA 0.929 56.170 55.300 -0.099 0.000 1.156 193 M CB 0.046 32.604 32.600 -0.070 0.000 1.365 193 M HN 0.945 nan 8.290 nan 0.000 0.447 194 N N -1.620 116.977 118.700 -0.172 0.000 2.927 194 N HA 0.191 4.930 4.740 -0.001 0.000 0.248 194 N C -1.986 173.389 175.510 -0.224 0.000 1.443 194 N CA -0.635 52.323 53.050 -0.153 0.000 0.870 194 N CB 1.244 39.688 38.487 -0.072 0.000 1.444 194 N HN -0.106 nan 8.380 nan 0.000 0.519 195 Y N -0.310 119.943 120.300 -0.079 0.000 2.364 195 Y HA 0.453 5.002 4.550 -0.002 0.000 0.340 195 Y C 0.206 176.052 175.900 -0.089 0.000 0.975 195 Y CA -0.224 57.815 58.100 -0.102 0.000 1.089 195 Y CB 1.645 40.026 38.460 -0.132 0.000 1.192 195 Y HN 0.782 nan 8.280 nan 0.000 0.454 196 E N 0.178 120.440 120.200 0.103 0.000 2.390 196 E HA 0.557 4.906 4.350 -0.001 0.000 0.242 196 E C -0.838 175.787 176.600 0.042 0.000 0.907 196 E CA -0.716 55.718 56.400 0.057 0.000 0.884 196 E CB 1.260 30.983 29.700 0.037 0.000 1.788 196 E HN 0.442 nan 8.360 nan 0.000 0.427 197 M N -0.792 118.828 119.600 0.032 0.000 2.268 197 M HA 0.319 4.798 4.480 -0.001 0.000 0.355 197 M C -0.019 176.289 176.300 0.013 0.000 0.938 197 M CA 0.226 55.540 55.300 0.022 0.000 1.025 197 M CB 0.768 33.387 32.600 0.032 0.000 1.773 197 M HN 0.463 nan 8.290 nan 0.000 0.613 198 E N -0.423 119.783 120.200 0.009 0.000 2.508 198 E HA 0.074 4.423 4.350 -0.001 0.000 0.217 198 E C 1.815 178.409 176.600 -0.011 0.000 0.896 198 E CA 0.575 56.975 56.400 -0.000 0.000 1.118 198 E CB 0.398 30.099 29.700 0.002 0.000 1.133 198 E HN 0.306 nan 8.360 nan 0.000 0.526 199 S N 0.837 116.532 115.700 -0.008 0.000 2.383 199 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 199 S C 2.197 176.787 174.600 -0.016 0.000 1.026 199 S CA 0.996 59.187 58.200 -0.014 0.000 0.981 199 S CB -0.202 62.990 63.200 -0.012 0.000 0.818 199 S HN 0.222 nan 8.310 nan 0.000 0.472 200 A N 1.554 124.368 122.820 -0.010 0.000 1.902 200 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 200 A C 2.436 180.023 177.584 0.004 0.000 1.181 200 A CA 2.121 54.160 52.037 0.003 0.000 0.623 200 A CB -1.622 17.386 19.000 0.013 0.000 0.818 200 A HN 0.597 nan 8.150 nan 0.000 0.443 201 T N -0.055 114.493 114.554 -0.010 0.000 2.701 201 T HA -0.094 4.255 4.350 -0.001 0.000 0.263 201 T C 1.882 176.512 174.700 -0.116 0.000 1.040 201 T CA 1.407 63.490 62.100 -0.028 0.000 1.147 201 T CB -0.415 68.443 68.868 -0.016 0.000 0.865 201 T HN 0.327 nan 8.240 nan 0.000 0.426 202 L N 1.068 122.223 121.223 -0.113 0.000 1.989 202 L HA -0.041 4.299 4.340 -0.001 0.000 0.211 202 L C 2.197 178.975 176.870 -0.153 0.000 1.071 202 L CA 1.729 56.469 54.840 -0.167 0.000 0.749 202 L CB -0.592 41.401 42.059 -0.108 0.000 0.890 202 L HN 0.243 nan 8.230 nan 0.000 0.431 203 L N -1.539 119.642 121.223 -0.071 0.000 2.093 203 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 203 L C 2.351 179.220 176.870 -0.001 0.000 1.085 203 L CA 1.526 56.353 54.840 -0.021 0.000 0.755 203 L CB -1.142 40.924 42.059 0.013 0.000 0.904 203 L HN 0.289 nan 8.230 nan 0.000 0.435 204 T N 0.721 115.270 114.554 -0.008 0.000 2.737 204 T HA -0.186 4.164 4.350 -0.001 0.000 0.265 204 T C 1.889 176.505 174.700 -0.141 0.000 1.038 204 T CA 1.854 63.972 62.100 0.031 0.000 1.144 204 T CB -0.208 68.697 68.868 0.063 0.000 0.866 204 T HN 0.434 nan 8.240 nan 0.000 0.434 205 M N 0.167 119.549 119.600 -0.365 0.000 2.175 205 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 205 M C 2.296 178.335 176.300 -0.434 0.000 1.063 205 M CA 1.467 56.308 55.300 -0.765 0.000 1.119 205 M CB -1.104 30.586 32.600 -1.516 0.000 1.377 205 M HN 0.171 nan 8.290 nan 0.000 0.415 206 C N 1.442 120.576 119.300 -0.277 0.000 2.489 206 C HA 0.133 4.592 4.460 -0.001 0.000 0.279 206 C C 3.295 178.270 174.990 -0.025 0.000 1.266 206 C CA 1.125 60.062 59.018 -0.136 0.000 1.707 206 C CB -1.161 26.530 27.740 -0.081 0.000 2.059 206 C HN 0.762 nan 8.230 nan 0.000 0.481 207 A N 0.956 123.798 122.820 0.037 0.000 2.070 207 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 207 A C 2.160 179.853 177.584 0.182 0.000 1.159 207 A CA 2.077 54.205 52.037 0.153 0.000 0.656 207 A CB -0.602 18.549 19.000 0.251 0.000 0.800 207 A HN 0.727 nan 8.150 nan 0.000 0.453 208 S N -1.668 114.028 115.700 -0.007 0.000 2.593 208 S HA 0.094 4.563 4.470 -0.001 0.000 0.217 208 S C 0.975 175.543 174.600 -0.053 0.000 0.966 208 S CA 0.405 58.512 58.200 -0.154 0.000 0.914 208 S CB -0.012 62.907 63.200 -0.468 0.000 0.776 208 S HN 0.647 nan 8.310 nan 0.000 0.523 209 Q N 0.276 120.063 119.800 -0.023 0.000 2.089 209 Q HA 0.369 4.708 4.340 -0.001 0.000 0.248 209 Q C 0.623 176.642 176.000 0.031 0.000 0.828 209 Q CA 0.002 55.807 55.803 0.004 0.000 1.102 209 Q CB 0.965 29.694 28.738 -0.014 0.000 1.221 209 Q HN 0.604 nan 8.270 nan 0.000 0.455 210 G N 1.312 110.141 108.800 0.048 0.000 2.160 210 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.251 210 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.251 210 G C -0.068 174.873 174.900 0.068 0.000 1.008 210 G CA 0.250 45.386 45.100 0.060 0.000 0.724 210 G HN 0.292 nan 8.290 nan 0.000 0.514 211 L N -0.388 120.880 121.223 0.075 0.000 2.331 211 L HA 0.638 4.977 4.340 -0.001 0.000 0.275 211 L C 0.979 177.922 176.870 0.122 0.000 1.022 211 L CA -1.135 53.776 54.840 0.119 0.000 0.812 211 L CB 1.332 43.490 42.059 0.164 0.000 1.257 211 L HN 0.058 nan 8.230 nan 0.000 0.435 212 R N 1.784 122.367 120.500 0.138 0.000 2.349 212 R HA 0.771 5.110 4.340 -0.001 0.000 0.299 212 R C -0.734 175.664 176.300 0.163 0.000 1.027 212 R CA -0.509 55.662 56.100 0.118 0.000 0.958 212 R CB 1.558 31.904 30.300 0.077 0.000 1.047 212 R HN 0.704 nan 8.270 nan 0.000 0.468 213 A N 1.377 124.268 122.820 0.118 0.000 2.486 213 A HA 0.765 5.084 4.320 -0.001 0.000 0.300 213 A C -0.752 176.872 177.584 0.067 0.000 1.048 213 A CA -0.617 51.490 52.037 0.117 0.000 0.696 213 A CB 2.160 21.208 19.000 0.079 0.000 1.278 213 A HN 0.769 nan 8.150 nan 0.000 0.405 214 G N -0.271 108.565 108.800 0.059 0.000 2.658 214 G HA2 0.731 4.690 3.960 -0.001 0.000 0.292 214 G HA3 0.731 4.690 3.960 -0.001 0.000 0.292 214 G C -1.146 173.771 174.900 0.028 0.000 1.320 214 G CA -0.592 44.524 45.100 0.028 0.000 0.933 214 G HN 1.316 nan 8.290 nan 0.000 0.476 215 M N 1.332 120.940 119.600 0.013 0.000 2.238 215 M HA 0.639 5.118 4.480 -0.001 0.000 0.278 215 M C -1.924 174.379 176.300 0.006 0.000 1.040 215 M CA -0.735 54.572 55.300 0.012 0.000 0.969 215 M CB 1.719 34.323 32.600 0.007 0.000 1.694 215 M HN 0.801 nan 8.290 nan 0.000 0.472 216 V N 4.020 123.939 119.914 0.008 0.000 2.925 216 V HA 1.069 5.188 4.120 -0.001 0.000 0.311 216 V C -1.695 174.407 176.094 0.013 0.000 1.104 216 V CA 0.239 62.544 62.300 0.007 0.000 0.954 216 V CB 2.036 33.859 31.823 0.000 0.000 1.022 216 V HN 1.312 nan 8.190 nan 0.000 0.427 217 A N 3.437 126.267 122.820 0.018 0.000 2.574 217 A HA 0.866 5.185 4.320 -0.001 0.000 0.297 217 A C -0.293 177.309 177.584 0.029 0.000 1.062 217 A CA -0.130 51.920 52.037 0.021 0.000 0.686 217 A CB 1.696 20.707 19.000 0.019 0.000 1.285 217 A HN 1.688 nan 8.150 nan 0.000 0.403 218 G N 0.170 108.988 108.800 0.030 0.000 2.356 218 G HA2 0.523 4.482 3.960 -0.001 0.000 0.298 218 G HA3 0.523 4.482 3.960 -0.001 0.000 0.298 218 G C -0.421 174.497 174.900 0.029 0.000 1.145 218 G CA -0.306 44.814 45.100 0.034 0.000 0.850 218 G HN 0.945 nan 8.290 nan 0.000 0.487 219 V N 3.640 123.571 119.914 0.028 0.000 2.455 219 V HA 0.126 4.245 4.120 -0.001 0.000 0.273 219 V C 1.238 177.342 176.094 0.016 0.000 1.045 219 V CA 0.054 62.364 62.300 0.018 0.000 0.976 219 V CB 0.821 32.649 31.823 0.009 0.000 0.993 219 V HN 0.769 nan 8.190 nan 0.000 0.475 220 I N 3.261 123.843 120.570 0.021 0.000 4.082 220 I HA 0.565 4.734 4.170 -0.001 0.000 0.337 220 I C 0.096 176.228 176.117 0.024 0.000 1.352 220 I CA 0.196 61.509 61.300 0.021 0.000 1.097 220 I CB 0.990 39.007 38.000 0.028 0.000 1.048 220 I HN 0.409 nan 8.210 nan 0.000 0.393 221 V N 0.952 120.878 119.914 0.020 0.000 3.204 221 V HA 0.458 4.577 4.120 -0.001 0.000 0.298 221 V C -1.821 174.276 176.094 0.004 0.000 1.328 221 V CA -0.601 61.709 62.300 0.017 0.000 1.035 221 V CB 2.522 34.363 31.823 0.030 0.000 1.095 221 V HN 0.343 nan 8.190 nan 0.000 0.442 222 N N 3.552 122.253 118.700 0.002 0.000 2.442 222 N HA 0.415 5.154 4.740 -0.001 0.000 0.274 222 N C 0.439 175.954 175.510 0.008 0.000 1.002 222 N CA -0.574 52.472 53.050 -0.008 0.000 0.910 222 N CB 1.798 40.272 38.487 -0.022 0.000 1.244 222 N HN 0.581 nan 8.380 nan 0.000 0.492 223 R N 0.883 121.394 120.500 0.018 0.000 2.276 223 R HA -0.015 4.324 4.340 -0.001 0.000 0.203 223 R C 1.364 177.690 176.300 0.042 0.000 1.017 223 R CA 0.718 56.841 56.100 0.039 0.000 1.010 223 R CB -0.595 29.750 30.300 0.075 0.000 0.900 223 R HN 0.667 nan 8.270 nan 0.000 0.469 224 T N -1.693 112.877 114.554 0.027 0.000 3.051 224 T HA -0.042 4.307 4.350 -0.001 0.000 0.269 224 T C 1.464 176.178 174.700 0.024 0.000 1.127 224 T CA 0.814 62.929 62.100 0.026 0.000 1.107 224 T CB 0.178 69.055 68.868 0.015 0.000 0.898 224 T HN 0.100 nan 8.240 nan 0.000 0.517 225 Q N 0.332 120.145 119.800 0.022 0.000 2.404 225 Q HA 0.243 4.582 4.340 -0.001 0.000 0.262 225 Q C 0.731 176.747 176.000 0.028 0.000 0.846 225 Q CA 0.284 56.100 55.803 0.022 0.000 0.978 225 Q CB 0.801 29.548 28.738 0.016 0.000 1.156 225 Q HN 0.884 nan 8.270 nan 0.000 0.548 226 Q N -1.001 118.817 119.800 0.030 0.000 2.482 226 Q HA 0.412 4.751 4.340 -0.001 0.000 0.286 226 Q C -0.223 175.801 176.000 0.040 0.000 1.007 226 Q CA -0.472 55.354 55.803 0.038 0.000 0.801 226 Q CB 1.342 30.101 28.738 0.036 0.000 1.455 226 Q HN -0.152 nan 8.270 nan 0.000 0.398 227 E N 0.313 120.544 120.200 0.051 0.000 2.086 227 E HA 0.091 4.440 4.350 -0.001 0.000 0.190 227 E C 0.262 176.892 176.600 0.051 0.000 0.975 227 E CA 0.649 57.076 56.400 0.045 0.000 0.813 227 E CB 0.446 30.192 29.700 0.077 0.000 0.768 227 E HN 0.435 nan 8.360 nan 0.000 0.457 228 I N 2.091 122.712 120.570 0.084 0.000 2.404 228 I HA 0.278 4.447 4.170 -0.001 0.000 0.293 228 I C -2.284 173.885 176.117 0.086 0.000 0.992 228 I CA -3.064 58.307 61.300 0.118 0.000 1.149 228 I CB 0.823 38.906 38.000 0.138 0.000 1.315 228 I HN -0.212 nan 8.210 nan 0.000 0.446 229 P HA 0.127 nan 4.420 nan 0.000 0.269 229 P C 0.438 177.765 177.300 0.045 0.000 1.211 229 P CA -0.035 63.102 63.100 0.062 0.000 0.781 229 P CB 0.930 32.670 31.700 0.067 0.000 0.877 230 N N 0.548 119.266 118.700 0.031 0.000 2.124 230 N HA 0.184 4.923 4.740 -0.001 0.000 0.189 230 N C 0.520 176.040 175.510 0.016 0.000 1.050 230 N CA 1.484 54.548 53.050 0.023 0.000 0.848 230 N CB -0.637 37.859 38.487 0.016 0.000 1.027 230 N HN 0.608 nan 8.380 nan 0.000 0.435 240 H N 0.798 119.861 119.070 -0.013 0.000 2.482 240 H HA 0.177 4.732 4.556 -0.002 0.000 0.286 240 H C 2.343 177.662 175.328 -0.014 0.000 1.017 240 H CA 0.938 56.978 56.048 -0.013 0.000 1.322 240 H CB 0.344 30.100 29.762 -0.011 0.000 1.426 240 H HN 0.694 nan 8.280 nan 0.000 0.546 241 A N 0.507 123.381 122.820 0.091 0.000 1.930 241 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 241 A C 2.527 180.114 177.584 0.006 0.000 1.175 241 A CA 1.007 53.064 52.037 0.033 0.000 0.627 241 A CB -0.625 18.394 19.000 0.032 0.000 0.815 241 A HN 0.180 nan 8.150 nan 0.000 0.443 242 V N 0.031 119.951 119.914 0.009 0.000 2.343 242 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 242 V C 2.491 178.571 176.094 -0.023 0.000 1.051 242 V CA 2.368 64.663 62.300 -0.008 0.000 1.036 242 V CB -0.636 31.181 31.823 -0.010 0.000 0.654 242 V HN 0.620 nan 8.190 nan 0.000 0.451 243 K N -0.273 120.110 120.400 -0.029 0.000 2.097 243 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 243 K C 2.014 178.570 176.600 -0.073 0.000 1.049 243 K CA 1.442 57.695 56.287 -0.057 0.000 0.933 243 K CB -0.210 32.237 32.500 -0.088 0.000 0.717 243 K HN 0.411 nan 8.250 nan 0.000 0.442 244 I N -0.308 120.216 120.570 -0.076 0.000 2.252 244 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 244 I C 2.142 178.230 176.117 -0.048 0.000 1.102 244 I CA 0.696 61.953 61.300 -0.072 0.000 1.385 244 I CB -0.040 37.920 38.000 -0.067 0.000 1.064 244 I HN 0.034 nan 8.210 nan 0.000 0.414 245 V N 0.122 120.016 119.914 -0.033 0.000 2.548 245 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 245 V C 2.298 178.377 176.094 -0.026 0.000 1.055 245 V CA 1.486 63.772 62.300 -0.024 0.000 1.065 245 V CB 0.258 32.074 31.823 -0.011 0.000 0.681 245 V HN 0.195 nan 8.190 nan 0.000 0.462 246 V N 0.178 120.074 119.914 -0.030 0.000 2.307 246 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 246 V C 2.537 178.612 176.094 -0.032 0.000 1.045 246 V CA 2.237 64.520 62.300 -0.028 0.000 1.024 246 V CB -0.595 31.211 31.823 -0.029 0.000 0.651 246 V HN 0.683 nan 8.190 nan 0.000 0.449 247 E N 0.949 121.125 120.200 -0.040 0.000 2.110 247 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 247 E C 2.058 178.633 176.600 -0.041 0.000 0.988 247 E CA 1.661 58.035 56.400 -0.042 0.000 0.804 247 E CB -0.440 29.228 29.700 -0.054 0.000 0.745 247 E HN 0.503 nan 8.360 nan 0.000 0.458 248 A N 0.819 123.614 122.820 -0.042 0.000 1.898 248 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 248 A C 2.464 180.026 177.584 -0.037 0.000 1.181 248 A CA 1.928 53.940 52.037 -0.042 0.000 0.620 248 A CB -1.023 17.952 19.000 -0.042 0.000 0.819 248 A HN 0.391 nan 8.150 nan 0.000 0.442 249 A N -0.317 122.484 122.820 -0.032 0.000 1.908 249 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 249 A C 2.210 179.776 177.584 -0.030 0.000 1.181 249 A CA 1.880 53.899 52.037 -0.030 0.000 0.627 249 A CB -0.483 18.501 19.000 -0.026 0.000 0.818 249 A HN 0.520 nan 8.150 nan 0.000 0.445 250 R N -0.627 119.856 120.500 -0.028 0.000 2.091 250 R HA -0.095 4.244 4.340 -0.001 0.000 0.238 250 R C 2.222 178.507 176.300 -0.026 0.000 1.136 250 R CA 1.745 57.830 56.100 -0.025 0.000 0.959 250 R CB -0.184 30.101 30.300 -0.025 0.000 0.856 250 R HN 0.525 nan 8.270 nan 0.000 0.437 251 R N -0.466 120.016 120.500 -0.030 0.000 2.276 251 R HA 0.030 4.369 4.340 -0.001 0.000 0.203 251 R C 1.436 177.718 176.300 -0.030 0.000 1.017 251 R CA 0.578 56.660 56.100 -0.031 0.000 1.010 251 R CB 0.202 30.478 30.300 -0.039 0.000 0.900 251 R HN 0.242 nan 8.270 nan 0.000 0.469 252 L N 0.068 121.273 121.223 -0.030 0.000 2.638 252 L HA 0.192 4.531 4.340 -0.001 0.000 0.232 252 L C 0.627 177.481 176.870 -0.025 0.000 1.099 252 L CA -0.184 54.639 54.840 -0.028 0.000 0.883 252 L CB 0.193 42.233 42.059 -0.032 0.000 1.136 252 L HN 0.043 nan 8.230 nan 0.000 0.492 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502