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 3b8y_1_A DATA FIRST_RESID 20 DATA SEQUENCE AQTTLMLSQK SDVNYLGWST DESKVARQEV YRGTTSNPDL RERIAVLDAE DATA SEQUENCE TRTFKDADTN SGLNYWYWVD VVSENQAQVV SNAVTTAXXX XXXXXXXXSS DATA SEQUENCE EcKPGATFEN RTVDcGGVTI GTScPNDSXX XKPLIILKNA TVKNLRISAS DATA SEQUENCE GGADGIHcDS GNcTIENVIW EDIcEDAATN NGKTMTIVGG IAHNAKXXXX DATA SEQUENCE XXXDKVLQHN SKNSTTVVKG NFTLTGEHGK LWRSCGDCSN NGGPRFLTVT DATA SEQUENCE SATVNGTIDS IAGVNRNYGD VATISGLKIK NYKEGKPPVc EEFKGVVKGQ DATA SEQUENCE GSTEKYGEKW DTTNcKVSRS GVSKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.604 177.584 0.034 0.000 1.274 20 A CA 0.000 52.054 52.037 0.029 0.000 0.836 20 A CB 0.000 19.021 19.000 0.035 0.000 0.831 21 Q N -0.628 119.199 119.800 0.045 0.000 2.426 21 Q HA 0.653 5.640 4.340 1.078 0.000 0.278 21 Q C -1.843 174.203 176.000 0.076 0.000 1.007 21 Q CA -0.358 55.477 55.803 0.053 0.000 0.850 21 Q CB 2.348 31.114 28.738 0.046 0.000 1.427 21 Q HN 0.822 nan 8.270 nan 0.000 0.391 22 T N 2.243 116.848 114.554 0.085 0.000 2.840 22 T HA 0.478 5.474 4.350 1.078 0.000 0.287 22 T C -1.110 173.666 174.700 0.127 0.000 0.991 22 T CA -0.424 61.748 62.100 0.121 0.000 0.964 22 T CB 1.564 70.485 68.868 0.089 0.000 0.954 22 T HN 0.493 nan 8.240 nan 0.000 0.438 23 T N 3.923 118.572 114.554 0.157 0.000 2.770 23 T HA 0.571 5.568 4.350 1.078 0.000 0.283 23 T C -0.668 174.150 174.700 0.196 0.000 0.988 23 T CA -0.561 61.621 62.100 0.137 0.000 0.957 23 T CB 0.913 69.839 68.868 0.096 0.000 0.930 23 T HN 0.324 nan 8.240 nan 0.000 0.443 24 L N 4.284 125.605 121.223 0.165 0.000 2.334 24 L HA 0.778 5.765 4.340 1.078 0.000 0.276 24 L C -0.913 176.033 176.870 0.127 0.000 1.014 24 L CA -0.464 54.494 54.840 0.197 0.000 0.815 24 L CB 1.276 43.425 42.059 0.150 0.000 1.268 24 L HN 0.673 nan 8.230 nan 0.000 0.428 25 M N 5.273 124.958 119.600 0.141 0.000 2.572 25 M HA 0.512 5.639 4.480 1.078 0.000 0.299 25 M C -1.527 174.818 176.300 0.073 0.000 1.205 25 M CA -0.586 54.762 55.300 0.080 0.000 0.876 25 M CB 2.524 35.162 32.600 0.065 0.000 1.728 25 M HN 0.575 nan 8.290 nan 0.000 0.458 26 L N 0.771 122.011 121.223 0.029 0.000 2.381 26 L HA 0.774 5.761 4.340 1.078 0.000 0.268 26 L C -1.074 175.809 176.870 0.021 0.000 0.997 26 L CA -0.073 54.770 54.840 0.005 0.000 0.818 26 L CB 2.089 44.119 42.059 -0.048 0.000 1.310 26 L HN 0.744 nan 8.230 nan 0.000 0.416 27 S N 3.198 118.930 115.700 0.052 0.000 2.594 27 S HA 0.416 5.533 4.470 1.078 0.000 0.296 27 S C -1.123 173.535 174.600 0.097 0.000 1.124 27 S CA -0.523 57.717 58.200 0.067 0.000 1.011 27 S CB 1.476 64.725 63.200 0.082 0.000 1.016 27 S HN 0.744 nan 8.310 nan 0.000 0.485 28 Q N 3.563 123.388 119.800 0.042 0.000 2.368 28 Q HA 0.460 5.447 4.340 1.078 0.000 0.256 28 Q C -1.241 174.769 176.000 0.017 0.000 0.980 28 Q CA -0.535 55.291 55.803 0.038 0.000 0.887 28 Q CB 0.445 29.189 28.738 0.009 0.000 1.221 28 Q HN 0.398 nan 8.270 nan 0.000 0.458 29 K N 2.167 122.617 120.400 0.083 0.000 2.507 29 K HA 0.254 5.221 4.320 1.078 0.000 0.251 29 K C -0.793 175.862 176.600 0.091 0.000 0.943 29 K CA -0.548 55.740 56.287 0.002 0.000 0.794 29 K CB 2.038 34.459 32.500 -0.132 0.000 1.188 29 K HN 0.694 nan 8.250 nan 0.000 0.428 30 S N 2.709 118.430 115.700 0.035 0.000 3.628 30 S HA -0.144 4.973 4.470 1.078 0.000 0.373 30 S C -0.186 174.436 174.600 0.036 0.000 0.968 30 S CA 1.126 59.357 58.200 0.050 0.000 1.215 30 S CB -1.262 61.988 63.200 0.083 0.000 0.912 30 S HN 0.810 nan 8.310 nan 0.000 0.495 31 D N -2.562 117.849 120.400 0.019 0.000 2.955 31 D HA -0.191 5.096 4.640 1.078 0.000 0.226 31 D C -0.043 176.234 176.300 -0.038 0.000 1.178 31 D CA 1.284 55.286 54.000 0.003 0.000 0.808 31 D CB -1.429 39.377 40.800 0.010 0.000 1.099 31 D HN 0.526 nan 8.370 nan 0.000 0.421 32 V N 0.616 120.489 119.914 -0.067 0.000 2.656 32 V HA 0.292 5.059 4.120 1.078 0.000 0.307 32 V C 0.179 176.092 176.094 -0.300 0.000 1.051 32 V CA -0.805 61.356 62.300 -0.232 0.000 0.893 32 V CB 2.215 33.835 31.823 -0.338 0.000 0.999 32 V HN -0.003 nan 8.190 nan 0.000 0.426 33 N N 3.103 121.577 118.700 -0.378 0.000 2.437 33 N HA 0.501 5.888 4.740 1.078 0.000 0.259 33 N C -1.668 173.540 175.510 -0.504 0.000 0.983 33 N CA -0.471 52.385 53.050 -0.323 0.000 0.937 33 N CB 1.070 39.406 38.487 -0.252 0.000 1.122 33 N HN 0.567 nan 8.380 nan 0.000 0.499 34 Y N 2.167 122.386 120.300 -0.135 0.000 2.328 34 Y HA 0.372 5.581 4.550 1.098 0.000 0.337 34 Y C 0.027 175.896 175.900 -0.052 0.000 1.008 34 Y CA -0.717 57.328 58.100 -0.090 0.000 1.129 34 Y CB 0.923 39.353 38.460 -0.050 0.000 1.185 34 Y HN 0.208 nan 8.280 nan 0.000 0.476 35 L N 3.273 124.594 121.223 0.162 0.000 2.317 35 L HA 0.826 5.813 4.340 1.078 0.000 0.281 35 L C 0.357 177.419 176.870 0.321 0.000 1.024 35 L CA -0.808 54.177 54.840 0.241 0.000 0.810 35 L CB 1.791 44.049 42.059 0.332 0.000 1.240 35 L HN 0.804 nan 8.230 nan 0.000 0.427 36 G N 2.132 111.096 108.800 0.273 0.000 2.643 36 G HA2 0.632 5.239 3.960 1.078 0.000 0.305 36 G HA3 0.632 5.239 3.960 1.078 0.000 0.305 36 G C -1.980 173.067 174.900 0.246 0.000 1.387 36 G CA -0.398 44.772 45.100 0.117 0.000 0.982 36 G HN 0.693 nan 8.290 nan 0.000 0.501 37 W N 1.394 122.744 121.300 0.084 0.000 3.083 37 W HA 0.786 6.097 4.660 1.084 0.000 0.333 37 W C -0.373 176.184 176.519 0.064 0.000 1.217 37 W CA -1.326 56.060 57.345 0.068 0.000 1.170 37 W CB 1.242 30.747 29.460 0.074 0.000 1.437 37 W HN 0.796 nan 8.180 nan 0.000 0.557 38 S N 0.959 116.801 115.700 0.237 0.000 2.566 38 S HA 0.859 5.976 4.470 1.078 0.000 0.298 38 S C -1.121 173.624 174.600 0.241 0.000 1.083 38 S CA -0.669 57.616 58.200 0.141 0.000 0.978 38 S CB 2.034 65.275 63.200 0.067 0.000 1.073 38 S HN 0.863 nan 8.310 nan 0.000 0.491 39 T N 0.383 115.055 114.554 0.196 0.000 2.956 39 T HA 0.448 5.445 4.350 1.078 0.000 0.312 39 T C -1.233 173.530 174.700 0.106 0.000 1.151 39 T CA -0.571 61.633 62.100 0.173 0.000 1.024 39 T CB 1.405 70.407 68.868 0.223 0.000 1.140 39 T HN 0.788 nan 8.240 nan 0.000 0.473 40 D N 1.955 122.403 120.400 0.079 0.000 2.388 40 D HA 0.164 5.451 4.640 1.078 0.000 0.221 40 D C 0.366 176.696 176.300 0.050 0.000 1.133 40 D CA -0.323 53.709 54.000 0.054 0.000 0.831 40 D CB 0.217 41.040 40.800 0.038 0.000 0.962 40 D HN 0.461 nan 8.370 nan 0.000 0.502 41 E N 0.660 120.897 120.200 0.063 0.000 2.360 41 E HA 0.146 5.143 4.350 1.078 0.000 0.269 41 E C 1.142 177.771 176.600 0.049 0.000 1.022 41 E CA -0.014 56.419 56.400 0.053 0.000 0.887 41 E CB 1.181 30.917 29.700 0.061 0.000 0.990 41 E HN 0.029 nan 8.360 nan 0.000 0.426 42 S N 4.094 119.816 115.700 0.038 0.000 2.356 42 S HA 0.016 5.133 4.470 1.078 0.000 0.219 42 S C 0.383 175.003 174.600 0.033 0.000 1.036 42 S CA 0.447 58.667 58.200 0.033 0.000 0.965 42 S CB -0.008 63.207 63.200 0.025 0.000 0.864 42 S HN 0.440 nan 8.310 nan 0.000 0.471 43 K N 2.389 122.808 120.400 0.032 0.000 2.457 43 K HA 0.466 5.433 4.320 1.078 0.000 0.226 43 K C -1.303 175.319 176.600 0.036 0.000 1.114 43 K CA -0.318 55.987 56.287 0.030 0.000 1.089 43 K CB 1.250 33.764 32.500 0.023 0.000 1.739 43 K HN 0.121 nan 8.250 nan 0.000 0.473 44 V N 1.645 121.587 119.914 0.047 0.000 2.585 44 V HA 0.010 4.777 4.120 1.078 0.000 0.296 44 V C 1.145 177.268 176.094 0.049 0.000 1.035 44 V CA 0.357 62.690 62.300 0.056 0.000 1.084 44 V CB 1.040 32.911 31.823 0.080 0.000 0.953 44 V HN 0.752 nan 8.190 nan 0.000 0.483 45 A N 5.380 128.226 122.820 0.044 0.000 2.013 45 A HA 0.410 5.377 4.320 1.078 0.000 0.204 45 A C 0.840 178.448 177.584 0.040 0.000 1.262 45 A CA 0.514 52.573 52.037 0.037 0.000 0.800 45 A CB 0.314 19.331 19.000 0.027 0.000 0.909 45 A HN 0.907 nan 8.150 nan 0.000 0.472 46 R N -1.513 119.012 120.500 0.042 0.000 2.728 46 R HA 0.614 5.601 4.340 1.078 0.000 0.274 46 R C -2.045 174.276 176.300 0.036 0.000 1.030 46 R CA -0.791 55.333 56.100 0.040 0.000 0.876 46 R CB 0.590 30.902 30.300 0.020 0.000 1.259 46 R HN 0.119 nan 8.270 nan 0.000 0.468 47 Q N 0.541 120.355 119.800 0.022 0.000 2.305 47 Q HA 0.344 5.331 4.340 1.078 0.000 0.271 47 Q C -1.493 174.438 176.000 -0.114 0.000 1.046 47 Q CA -0.872 54.913 55.803 -0.030 0.000 0.798 47 Q CB 3.290 32.053 28.738 0.040 0.000 1.286 47 Q HN 0.521 nan 8.270 nan 0.000 0.435 48 E N 1.350 121.456 120.200 -0.157 0.000 2.199 48 E HA 0.490 5.487 4.350 1.078 0.000 0.269 48 E C -1.042 175.357 176.600 -0.335 0.000 0.899 48 E CA -0.769 55.480 56.400 -0.253 0.000 0.772 48 E CB 2.483 32.068 29.700 -0.191 0.000 1.155 48 E HN 0.182 nan 8.360 nan 0.000 0.408 49 V N 3.358 122.974 119.914 -0.496 0.000 2.427 49 V HA 0.307 5.074 4.120 1.078 0.000 0.286 49 V C -0.987 174.883 176.094 -0.374 0.000 1.034 49 V CA -0.560 61.492 62.300 -0.413 0.000 0.893 49 V CB 0.287 31.681 31.823 -0.714 0.000 0.982 49 V HN 0.581 nan 8.190 nan 0.000 0.452 50 Y N 3.680 124.021 120.300 0.069 0.000 2.446 50 Y HA 0.731 5.928 4.550 1.077 0.000 0.345 50 Y C 0.239 176.314 175.900 0.291 0.000 0.984 50 Y CA -0.660 57.530 58.100 0.150 0.000 1.058 50 Y CB 1.938 40.471 38.460 0.122 0.000 1.220 50 Y HN 0.487 nan 8.280 nan 0.000 0.455 51 R N 1.109 121.806 120.500 0.328 0.000 2.673 51 R HA 0.799 5.785 4.340 1.078 0.000 0.281 51 R C -1.103 175.353 176.300 0.260 0.000 0.991 51 R CA -0.714 55.476 56.100 0.150 0.000 0.896 51 R CB 1.997 32.239 30.300 -0.096 0.000 1.201 51 R HN 0.924 nan 8.270 nan 0.000 0.457 52 G N -0.383 108.616 108.800 0.332 0.000 2.672 52 G HA2 0.293 4.900 3.960 1.078 0.000 0.292 52 G HA3 0.293 4.900 3.960 1.078 0.000 0.292 52 G C 0.094 175.198 174.900 0.340 0.000 1.375 52 G CA -0.450 44.852 45.100 0.337 0.000 0.890 52 G HN 0.548 nan 8.290 nan 0.000 0.476 53 T N -2.668 112.009 114.554 0.205 0.000 3.086 53 T HA 0.359 5.356 4.350 1.078 0.000 0.250 53 T C 0.959 175.734 174.700 0.124 0.000 1.074 53 T CA 0.820 62.991 62.100 0.120 0.000 0.988 53 T CB -0.245 68.629 68.868 0.010 0.000 0.988 53 T HN 1.040 nan 8.240 nan 0.000 0.530 54 T N -3.078 111.459 114.554 -0.028 0.000 2.778 54 T HA 0.547 5.544 4.350 1.078 0.000 0.293 54 T C 0.886 174.948 174.700 -1.063 0.000 1.144 54 T CA -0.269 61.498 62.100 -0.554 0.000 1.010 54 T CB 1.471 70.146 68.868 -0.321 0.000 1.325 54 T HN -0.212 nan 8.240 nan 0.000 0.515 55 S N -0.323 114.530 115.700 -1.413 0.000 2.428 55 S HA 0.035 5.152 4.470 1.078 0.000 0.230 55 S C 0.933 175.348 174.600 -0.308 0.000 1.014 55 S CA 0.383 57.858 58.200 -1.208 0.000 0.957 55 S CB -1.065 61.690 63.200 -0.742 0.000 0.784 55 S HN 0.720 nan 8.310 nan 0.000 0.499 56 N N 1.604 120.163 118.700 -0.235 0.000 2.423 56 N HA 0.019 5.406 4.740 1.078 0.000 0.275 56 N C -2.085 173.353 175.510 -0.120 0.000 1.283 56 N CA -1.237 51.740 53.050 -0.122 0.000 0.932 56 N CB 0.936 39.342 38.487 -0.134 0.000 1.185 56 N HN 0.144 nan 8.380 nan 0.000 0.483 57 P HA -0.129 nan 4.420 nan 0.000 0.218 57 P C 0.220 177.215 177.300 -0.510 0.000 1.148 57 P CA 1.054 63.774 63.100 -0.633 0.000 0.822 57 P CB 0.244 31.641 31.700 -0.505 0.000 0.784 58 D N -1.271 118.953 120.400 -0.294 0.000 2.310 58 D HA -0.053 5.234 4.640 1.078 0.000 0.212 58 D C 1.520 177.714 176.300 -0.176 0.000 0.965 58 D CA 0.828 54.694 54.000 -0.224 0.000 0.879 58 D CB -0.430 40.278 40.800 -0.154 0.000 0.921 58 D HN 0.236 nan 8.370 nan 0.000 0.510 59 L N 0.423 121.551 121.223 -0.158 0.000 2.607 59 L HA 0.160 5.147 4.340 1.078 0.000 0.228 59 L C 1.094 177.935 176.870 -0.049 0.000 1.123 59 L CA -0.264 54.524 54.840 -0.086 0.000 0.890 59 L CB 0.024 42.046 42.059 -0.062 0.000 1.103 59 L HN -0.012 nan 8.230 nan 0.000 0.468 60 R N 1.977 122.407 120.500 -0.116 0.000 2.707 60 R HA 0.256 5.243 4.340 1.078 0.000 0.270 60 R C -0.533 175.815 176.300 0.079 0.000 1.083 60 R CA -0.285 55.815 56.100 0.000 0.000 1.182 60 R CB 0.467 30.663 30.300 -0.173 0.000 1.084 60 R HN 0.169 nan 8.270 nan 0.000 0.528 61 E N 0.999 121.318 120.200 0.197 0.000 2.356 61 E HA 0.276 5.272 4.350 1.078 0.000 0.275 61 E C -1.229 175.462 176.600 0.151 0.000 0.904 61 E CA -1.203 55.309 56.400 0.188 0.000 0.757 61 E CB 1.733 31.491 29.700 0.096 0.000 1.232 61 E HN 0.563 nan 8.360 nan 0.000 0.442 62 R N 2.290 122.779 120.500 -0.018 0.000 2.351 62 R HA 0.141 5.128 4.340 1.078 0.000 0.318 62 R C 0.738 176.915 176.300 -0.204 0.000 1.055 62 R CA 0.133 55.982 56.100 -0.419 0.000 0.968 62 R CB 0.121 30.167 30.300 -0.423 0.000 0.974 62 R HN 0.754 nan 8.270 nan 0.000 0.439 63 I N 0.826 121.278 120.570 -0.198 0.000 4.018 63 I HA 0.451 5.268 4.170 1.078 0.000 0.337 63 I C -0.077 175.989 176.117 -0.085 0.000 1.327 63 I CA -0.203 61.059 61.300 -0.064 0.000 1.100 63 I CB 0.850 38.879 38.000 0.048 0.000 1.025 63 I HN 0.435 nan 8.210 nan 0.000 0.396 64 A N 0.658 123.337 122.820 -0.235 0.000 2.583 64 A HA 0.617 5.584 4.320 1.078 0.000 0.298 64 A C -1.583 175.835 177.584 -0.277 0.000 1.055 64 A CA -0.387 51.515 52.037 -0.224 0.000 0.714 64 A CB 1.482 20.296 19.000 -0.311 0.000 1.277 64 A HN 0.230 nan 8.150 nan 0.000 0.406 65 V N 3.968 123.790 119.914 -0.154 0.000 2.407 65 V HA 0.763 5.530 4.120 1.078 0.000 0.291 65 V C -0.926 175.140 176.094 -0.047 0.000 1.018 65 V CA -0.424 61.805 62.300 -0.118 0.000 0.842 65 V CB 0.759 32.534 31.823 -0.079 0.000 0.996 65 V HN 0.835 nan 8.190 nan 0.000 0.426 66 L N 4.509 125.714 121.223 -0.031 0.000 2.298 66 L HA 0.700 5.687 4.340 1.078 0.000 0.268 66 L C 0.080 176.991 176.870 0.069 0.000 1.010 66 L CA -1.130 53.743 54.840 0.054 0.000 0.812 66 L CB 1.322 43.453 42.059 0.120 0.000 1.331 66 L HN 0.759 nan 8.230 nan 0.000 0.450 67 D N 0.132 120.589 120.400 0.095 0.000 2.380 67 D HA 0.158 5.445 4.640 1.078 0.000 0.254 67 D C 0.715 177.080 176.300 0.107 0.000 1.288 67 D CA -0.022 54.029 54.000 0.085 0.000 1.008 67 D CB 0.652 41.498 40.800 0.077 0.000 1.099 67 D HN 0.567 nan 8.370 nan 0.000 0.537 68 A N -0.806 122.068 122.820 0.090 0.000 2.123 68 A HA -0.026 4.941 4.320 1.078 0.000 0.214 68 A C 1.727 179.379 177.584 0.112 0.000 1.152 68 A CA 1.295 53.392 52.037 0.100 0.000 0.728 68 A CB -0.761 18.281 19.000 0.071 0.000 0.814 68 A HN 0.687 nan 8.150 nan 0.000 0.464 69 E N -1.018 119.240 120.200 0.098 0.000 2.166 69 E HA 0.066 5.063 4.350 1.078 0.000 0.192 69 E C 1.005 177.650 176.600 0.075 0.000 0.967 69 E CA 0.833 57.280 56.400 0.078 0.000 0.840 69 E CB -1.051 28.680 29.700 0.052 0.000 0.795 69 E HN 0.114 nan 8.360 nan 0.000 0.470 70 T N 0.271 114.886 114.554 0.102 0.000 2.937 70 T HA 0.047 5.043 4.350 1.078 0.000 0.316 70 T C 0.408 175.084 174.700 -0.041 0.000 1.079 70 T CA -0.075 62.062 62.100 0.063 0.000 1.131 70 T CB 0.316 69.271 68.868 0.145 0.000 1.000 70 T HN 0.081 nan 8.240 nan 0.000 0.549 71 R N 2.289 122.567 120.500 -0.369 0.000 2.572 71 R HA 0.205 5.192 4.340 1.078 0.000 0.370 71 R C 0.269 175.639 176.300 -1.551 0.000 1.005 71 R CA -0.070 55.397 56.100 -1.056 0.000 1.146 71 R CB 0.236 30.174 30.300 -0.603 0.000 1.390 71 R HN 0.856 nan 8.270 nan 0.000 0.553 72 T N -2.883 111.147 114.554 -0.873 0.000 2.896 72 T HA 0.706 5.703 4.350 1.078 0.000 0.297 72 T C -0.926 173.896 174.700 0.202 0.000 1.108 72 T CA -0.739 61.145 62.100 -0.360 0.000 1.004 72 T CB 2.338 71.156 68.868 -0.082 0.000 1.159 72 T HN -0.013 nan 8.240 nan 0.000 0.499 73 F N 0.481 120.561 119.950 0.216 0.000 2.628 73 F HA 0.673 5.846 4.527 1.077 0.000 0.309 73 F C -1.304 174.545 175.800 0.082 0.000 1.108 73 F CA -0.913 57.224 58.000 0.227 0.000 0.971 73 F CB 2.001 41.209 39.000 0.347 0.000 1.279 73 F HN 0.888 nan 8.300 nan 0.000 0.441 74 K N 4.114 123.985 120.400 -0.882 0.000 2.307 74 K HA 0.345 5.312 4.320 1.078 0.000 0.263 74 K C -1.835 174.080 176.600 -1.142 0.000 0.973 74 K CA -0.508 55.267 56.287 -0.853 0.000 0.846 74 K CB 1.188 33.392 32.500 -0.493 0.000 1.100 74 K HN 0.646 nan 8.250 nan 0.000 0.438 75 D N 3.856 123.798 120.400 -0.764 0.000 2.460 75 D HA 0.328 5.615 4.640 1.078 0.000 0.232 75 D C -0.052 176.053 176.300 -0.326 0.000 1.079 75 D CA -0.370 53.378 54.000 -0.419 0.000 0.864 75 D CB 1.591 42.349 40.800 -0.071 0.000 1.048 75 D HN 0.588 nan 8.370 nan 0.000 0.523 76 A N 3.294 125.958 122.820 -0.260 0.000 2.303 76 A HA 0.089 5.056 4.320 1.078 0.000 0.217 76 A C 1.105 178.627 177.584 -0.104 0.000 1.205 76 A CA -0.166 51.761 52.037 -0.183 0.000 0.875 76 A CB 0.177 19.082 19.000 -0.158 0.000 0.910 76 A HN 0.442 nan 8.150 nan 0.000 0.501 77 D N 1.622 121.970 120.400 -0.086 0.000 3.134 77 D HA 0.193 5.480 4.640 1.078 0.000 0.248 77 D C 0.069 176.337 176.300 -0.054 0.000 1.273 77 D CA 0.379 54.354 54.000 -0.042 0.000 0.904 77 D CB -0.211 40.582 40.800 -0.011 0.000 1.089 77 D HN 0.336 nan 8.370 nan 0.000 0.478 78 T N -1.322 113.189 114.554 -0.072 0.000 2.893 78 T HA 0.536 5.533 4.350 1.078 0.000 0.291 78 T C -0.252 174.492 174.700 0.072 0.000 1.028 78 T CA -1.283 60.766 62.100 -0.085 0.000 0.995 78 T CB 1.387 70.081 68.868 -0.290 0.000 1.051 78 T HN 0.228 nan 8.240 nan 0.000 0.470 79 N N 0.660 119.487 118.700 0.211 0.000 2.399 79 N HA 0.503 5.890 4.740 1.078 0.000 0.295 79 N C -0.294 175.340 175.510 0.207 0.000 1.048 79 N CA -0.760 52.391 53.050 0.168 0.000 0.886 79 N CB 1.555 40.121 38.487 0.132 0.000 1.185 79 N HN 0.517 nan 8.380 nan 0.000 0.487 80 S N 0.549 116.326 115.700 0.128 0.000 2.606 80 S HA 0.440 5.557 4.470 1.078 0.000 0.257 80 S C 1.536 176.176 174.600 0.067 0.000 1.327 80 S CA 0.328 58.590 58.200 0.103 0.000 0.984 80 S CB 0.093 63.332 63.200 0.065 0.000 0.941 80 S HN 1.127 nan 8.310 nan 0.000 0.576 81 G N -0.641 108.182 108.800 0.039 0.000 2.267 81 G HA2 -0.225 4.382 3.960 1.078 0.000 0.257 81 G HA3 -0.225 4.382 3.960 1.078 0.000 0.257 81 G C -0.074 174.817 174.900 -0.015 0.000 0.998 81 G CA 0.108 45.217 45.100 0.015 0.000 0.620 81 G HN 0.508 nan 8.290 nan 0.000 0.529 82 L N 1.295 122.495 121.223 -0.039 0.000 2.313 82 L HA 0.417 5.403 4.340 1.078 0.000 0.283 82 L C -0.227 176.448 176.870 -0.325 0.000 1.013 82 L CA -0.992 53.739 54.840 -0.182 0.000 0.816 82 L CB 1.359 43.263 42.059 -0.258 0.000 1.236 82 L HN 0.071 nan 8.230 nan 0.000 0.419 83 N N 2.338 120.878 118.700 -0.268 0.000 2.467 83 N HA 0.362 5.749 4.740 1.078 0.000 0.262 83 N C -1.192 174.040 175.510 -0.463 0.000 1.234 83 N CA 0.097 52.986 53.050 -0.268 0.000 0.952 83 N CB 1.189 39.580 38.487 -0.161 0.000 1.158 83 N HN 0.306 nan 8.380 nan 0.000 0.463 84 Y N -0.701 119.487 120.300 -0.187 0.000 2.524 84 Y HA 0.408 5.604 4.550 1.078 0.000 0.347 84 Y C -0.320 175.366 175.900 -0.357 0.000 1.005 84 Y CA -0.874 57.153 58.100 -0.122 0.000 1.025 84 Y CB 2.038 40.398 38.460 -0.168 0.000 1.275 84 Y HN 0.300 nan 8.280 nan 0.000 0.460 85 W N 2.466 123.703 121.300 -0.106 0.000 2.666 85 W HA 0.494 5.805 4.660 1.084 0.000 0.334 85 W C -1.536 174.698 176.519 -0.475 0.000 1.051 85 W CA -1.129 56.038 57.345 -0.296 0.000 1.224 85 W CB 2.005 31.264 29.460 -0.334 0.000 1.405 85 W HN 0.506 nan 8.180 nan 0.000 0.513 86 Y N 0.981 121.084 120.300 -0.328 0.000 2.512 86 Y HA 0.493 5.693 4.550 1.084 0.000 0.348 86 Y C -0.194 175.528 175.900 -0.297 0.000 0.990 86 Y CA -0.946 57.090 58.100 -0.106 0.000 1.033 86 Y CB 2.334 40.791 38.460 -0.004 0.000 1.259 86 Y HN 0.231 nan 8.280 nan 0.000 0.461 87 W N 1.449 122.918 121.300 0.282 0.000 3.107 87 W HA 0.677 5.986 4.660 1.083 0.000 0.331 87 W C -1.764 174.802 176.519 0.078 0.000 1.204 87 W CA -0.971 56.463 57.345 0.149 0.000 1.184 87 W CB 2.075 31.588 29.460 0.089 0.000 1.421 87 W HN 0.117 nan 8.180 nan 0.000 0.544 88 V N 1.840 121.850 119.914 0.160 0.000 2.531 88 V HA 0.134 4.901 4.120 1.078 0.000 0.301 88 V C -0.826 175.214 176.094 -0.089 0.000 1.034 88 V CA -0.381 61.823 62.300 -0.160 0.000 0.865 88 V CB 1.912 33.301 31.823 -0.723 0.000 0.995 88 V HN 0.377 nan 8.190 nan 0.000 0.424 89 D N 3.931 124.317 120.400 -0.024 0.000 2.392 89 D HA 0.399 5.686 4.640 1.078 0.000 0.228 89 D C -0.643 175.628 176.300 -0.049 0.000 1.074 89 D CA -0.100 53.906 54.000 0.010 0.000 0.838 89 D CB 1.814 42.702 40.800 0.146 0.000 1.067 89 D HN 0.236 nan 8.370 nan 0.000 0.511 90 V N 4.836 124.725 119.914 -0.042 0.000 2.364 90 V HA 0.282 5.049 4.120 1.078 0.000 0.272 90 V C 0.117 176.222 176.094 0.019 0.000 1.036 90 V CA -0.670 61.627 62.300 -0.004 0.000 0.880 90 V CB 1.354 33.200 31.823 0.039 0.000 0.991 90 V HN 0.367 nan 8.190 nan 0.000 0.460 91 V N 4.898 124.826 119.914 0.024 0.000 2.435 91 V HA 0.507 5.274 4.120 1.078 0.000 0.290 91 V C 0.523 176.635 176.094 0.030 0.000 1.030 91 V CA -0.401 61.913 62.300 0.024 0.000 0.881 91 V CB 1.773 33.609 31.823 0.020 0.000 0.983 91 V HN 0.959 nan 8.190 nan 0.000 0.445 92 S N 2.586 118.301 115.700 0.026 0.000 2.686 92 S HA 0.316 5.433 4.470 1.078 0.000 0.270 92 S C 0.901 175.514 174.600 0.022 0.000 1.194 92 S CA -0.170 58.046 58.200 0.027 0.000 0.990 92 S CB 1.235 64.449 63.200 0.024 0.000 1.029 92 S HN 0.694 nan 8.310 nan 0.000 0.560 93 E N 0.468 120.681 120.200 0.021 0.000 2.150 93 E HA -0.060 4.937 4.350 1.078 0.000 0.193 93 E C 1.135 177.743 176.600 0.013 0.000 0.985 93 E CA 1.184 57.594 56.400 0.017 0.000 0.814 93 E CB -0.394 29.316 29.700 0.017 0.000 0.752 93 E HN 0.769 nan 8.360 nan 0.000 0.466 94 N N 0.318 119.026 118.700 0.012 0.000 2.421 94 N HA -0.051 5.336 4.740 1.078 0.000 0.201 94 N C -0.196 175.319 175.510 0.008 0.000 1.198 94 N CA -0.048 53.008 53.050 0.009 0.000 0.838 94 N CB 0.238 38.730 38.487 0.008 0.000 1.011 94 N HN -0.009 nan 8.380 nan 0.000 0.463 95 Q N -1.015 118.791 119.800 0.009 0.000 2.439 95 Q HA -0.208 4.779 4.340 1.078 0.000 0.247 95 Q C -0.473 175.530 176.000 0.005 0.000 0.899 95 Q CA 0.651 56.459 55.803 0.008 0.000 1.201 95 Q CB -1.653 27.088 28.738 0.005 0.000 1.608 95 Q HN 0.556 nan 8.270 nan 0.000 0.563 96 A N 0.356 123.180 122.820 0.007 0.000 2.425 96 A HA 0.443 5.410 4.320 1.078 0.000 0.249 96 A C -0.014 177.574 177.584 0.005 0.000 1.084 96 A CA 0.087 52.126 52.037 0.004 0.000 0.781 96 A CB 0.440 19.444 19.000 0.007 0.000 1.019 96 A HN 0.317 nan 8.150 nan 0.000 0.490 97 Q N 1.199 120.998 119.800 -0.002 0.000 2.357 97 Q HA 0.461 5.448 4.340 1.078 0.000 0.266 97 Q C -1.371 174.626 176.000 -0.006 0.000 1.021 97 Q CA -0.568 55.232 55.803 -0.005 0.000 0.784 97 Q CB 2.137 30.864 28.738 -0.018 0.000 1.243 97 Q HN 0.447 nan 8.270 nan 0.000 0.465 98 V N 3.609 123.526 119.914 0.005 0.000 2.259 98 V HA 0.195 4.962 4.120 1.078 0.000 0.267 98 V C 0.077 176.178 176.094 0.011 0.000 1.051 98 V CA -0.648 61.659 62.300 0.012 0.000 0.830 98 V CB 0.906 32.746 31.823 0.028 0.000 1.080 98 V HN 0.514 nan 8.190 nan 0.000 0.467 99 V N 4.476 124.393 119.914 0.005 0.000 2.583 99 V HA 0.301 5.068 4.120 1.078 0.000 0.287 99 V C 1.023 177.162 176.094 0.075 0.000 1.051 99 V CA 0.046 62.359 62.300 0.022 0.000 1.010 99 V CB 1.573 33.380 31.823 -0.028 0.000 0.988 99 V HN 0.973 nan 8.190 nan 0.000 0.478 100 S N 4.198 119.962 115.700 0.108 0.000 2.640 100 S HA 0.265 5.381 4.470 1.078 0.000 0.262 100 S C 0.098 174.819 174.600 0.201 0.000 1.232 100 S CA -0.471 57.805 58.200 0.127 0.000 0.988 100 S CB 0.250 63.509 63.200 0.098 0.000 1.034 100 S HN 0.931 nan 8.310 nan 0.000 0.569 101 N N 0.096 118.883 118.700 0.145 0.000 2.381 101 N HA 0.511 5.898 4.740 1.078 0.000 0.254 101 N C -0.451 175.078 175.510 0.031 0.000 1.264 101 N CA -0.550 52.579 53.050 0.132 0.000 0.942 101 N CB 0.363 38.898 38.487 0.081 0.000 1.190 101 N HN 0.887 nan 8.380 nan 0.000 0.495 102 A N -0.206 122.565 122.820 -0.081 0.000 2.340 102 A HA 0.551 5.518 4.320 1.078 0.000 0.268 102 A C 0.004 177.450 177.584 -0.231 0.000 1.100 102 A CA -0.604 51.136 52.037 -0.495 0.000 0.803 102 A CB 0.053 18.803 19.000 -0.416 0.000 1.043 102 A HN 0.809 nan 8.150 nan 0.000 0.488 103 V N -0.933 118.819 119.914 -0.269 0.000 2.876 103 V HA 0.934 5.701 4.120 1.078 0.000 0.312 103 V C -0.305 175.650 176.094 -0.232 0.000 1.085 103 V CA -0.073 62.139 62.300 -0.147 0.000 0.945 103 V CB 1.329 33.119 31.823 -0.054 0.000 1.017 103 V HN 1.197 nan 8.190 nan 0.000 0.428 104 T N 0.489 114.864 114.554 -0.298 0.000 2.841 104 T HA 0.548 5.545 4.350 1.078 0.000 0.296 104 T C 0.881 175.392 174.700 -0.315 0.000 1.166 104 T CA 0.403 62.175 62.100 -0.546 0.000 1.007 104 T CB 1.960 70.054 68.868 -1.291 0.000 1.253 104 T HN 1.284 nan 8.240 nan 0.000 0.511 105 T N 0.106 114.471 114.554 -0.315 0.000 3.054 105 T HA 0.470 5.467 4.350 1.078 0.000 0.259 105 T C 1.264 175.850 174.700 -0.189 0.000 1.092 105 T CA 0.448 62.459 62.100 -0.148 0.000 1.121 105 T CB -0.326 68.532 68.868 -0.017 0.000 0.912 105 T HN 0.835 nan 8.240 nan 0.000 0.489 119 S N -0.208 115.502 115.700 0.016 0.000 2.547 119 S HA 0.006 5.123 4.470 1.078 0.000 0.235 119 S C 0.971 175.602 174.600 0.052 0.000 0.980 119 S CA 0.894 59.111 58.200 0.028 0.000 0.941 119 S CB -0.692 62.521 63.200 0.021 0.000 0.763 119 S HN 0.715 nan 8.310 nan 0.000 0.532 120 E N 0.300 120.540 120.200 0.067 0.000 2.208 120 E HA 0.011 5.008 4.350 1.078 0.000 0.193 120 E C -0.095 176.665 176.600 0.267 0.000 0.988 120 E CA 0.425 56.913 56.400 0.147 0.000 0.828 120 E CB -0.111 29.652 29.700 0.106 0.000 0.763 120 E HN 0.528 nan 8.360 nan 0.000 0.478 121 c N 3.134 121.856 118.600 0.203 0.000 2.218 121 c HA 0.310 5.527 4.570 1.078 0.000 0.353 121 c C 0.253 174.400 174.090 0.095 0.000 1.070 121 c CA -0.768 55.699 56.329 0.230 0.000 1.497 121 c CB -1.351 41.248 42.510 0.148 0.000 1.951 121 c HN 0.086 nan 8.230 nan 0.000 0.493 122 K N 3.213 123.645 120.400 0.054 0.000 2.477 122 K HA 0.549 5.516 4.320 1.078 0.000 0.255 122 K C -2.777 173.793 176.600 -0.049 0.000 0.952 122 K CA -1.982 54.305 56.287 -0.000 0.000 0.826 122 K CB 1.824 34.325 32.500 0.003 0.000 1.331 122 K HN 0.112 nan 8.250 nan 0.000 0.437 123 P HA -0.009 nan 4.420 nan 0.000 0.264 123 P C 0.517 177.764 177.300 -0.088 0.000 1.193 123 P CA 0.762 63.820 63.100 -0.071 0.000 0.763 123 P CB 0.321 31.991 31.700 -0.050 0.000 0.810 124 G N 1.573 110.301 108.800 -0.121 0.000 2.157 124 G HA2 -0.123 4.484 3.960 1.078 0.000 0.248 124 G HA3 -0.123 4.484 3.960 1.078 0.000 0.248 124 G C 0.362 175.161 174.900 -0.169 0.000 0.979 124 G CA 0.025 45.049 45.100 -0.127 0.000 0.650 124 G HN 0.882 nan 8.290 nan 0.000 0.529 125 A N -0.211 122.465 122.820 -0.241 0.000 2.386 125 A HA 0.721 5.688 4.320 1.078 0.000 0.248 125 A C 0.510 177.776 177.584 -0.529 0.000 1.082 125 A CA 1.143 52.950 52.037 -0.383 0.000 0.789 125 A CB 0.597 19.292 19.000 -0.509 0.000 1.025 125 A HN 0.860 nan 8.150 nan 0.000 0.490 126 T N 2.178 116.437 114.554 -0.492 0.000 2.890 126 T HA 0.516 5.513 4.350 1.078 0.000 0.295 126 T C -0.858 173.695 174.700 -0.245 0.000 0.993 126 T CA 0.066 61.951 62.100 -0.359 0.000 0.979 126 T CB 0.139 68.921 68.868 -0.144 0.000 0.967 126 T HN 0.392 nan 8.240 nan 0.000 0.441 127 F N 1.919 121.866 119.950 -0.005 0.000 2.443 127 F HA 0.587 5.758 4.527 1.073 0.000 0.335 127 F C 0.838 176.637 175.800 -0.000 0.000 1.104 127 F CA -1.086 56.912 58.000 -0.004 0.000 1.013 127 F CB 1.624 40.620 39.000 -0.007 0.000 1.136 127 F HN 0.375 nan 8.300 nan 0.000 0.470 128 E N 2.136 122.454 120.200 0.197 0.000 2.290 128 E HA 0.228 5.225 4.350 1.078 0.000 0.274 128 E C -0.980 175.664 176.600 0.073 0.000 0.889 128 E CA -1.012 55.451 56.400 0.105 0.000 0.760 128 E CB 1.619 31.361 29.700 0.070 0.000 1.206 128 E HN 0.580 nan 8.360 nan 0.000 0.419 129 N N 2.300 121.032 118.700 0.054 0.000 2.735 129 N HA -0.214 5.172 4.740 1.078 0.000 0.248 129 N C -0.805 174.717 175.510 0.021 0.000 1.083 129 N CA 1.593 54.663 53.050 0.033 0.000 0.703 129 N CB -1.136 37.367 38.487 0.027 0.000 1.005 129 N HN 0.764 nan 8.380 nan 0.000 0.550 130 R N -3.655 116.856 120.500 0.018 0.000 2.752 130 R HA 0.545 5.532 4.340 1.078 0.000 0.277 130 R C -1.423 174.854 176.300 -0.038 0.000 1.024 130 R CA -0.920 55.172 56.100 -0.014 0.000 0.866 130 R CB 0.509 30.792 30.300 -0.028 0.000 1.278 130 R HN -0.141 nan 8.270 nan 0.000 0.473 131 T N 1.154 115.667 114.554 -0.068 0.000 2.771 131 T HA 0.461 5.458 4.350 1.078 0.000 0.281 131 T C -0.887 173.709 174.700 -0.172 0.000 0.982 131 T CA -0.574 61.471 62.100 -0.091 0.000 0.978 131 T CB 1.468 70.302 68.868 -0.056 0.000 0.930 131 T HN 0.290 nan 8.240 nan 0.000 0.447 132 V N 3.785 123.539 119.914 -0.265 0.000 2.409 132 V HA 0.336 5.103 4.120 1.078 0.000 0.291 132 V C -0.273 175.671 176.094 -0.250 0.000 1.020 132 V CA -0.868 61.189 62.300 -0.406 0.000 0.848 132 V CB 1.679 32.894 31.823 -1.013 0.000 0.990 132 V HN 0.798 nan 8.190 nan 0.000 0.430 133 D N 3.478 123.775 120.400 -0.172 0.000 2.359 133 D HA 0.206 5.493 4.640 1.078 0.000 0.230 133 D C 0.664 176.912 176.300 -0.087 0.000 1.118 133 D CA -0.286 53.657 54.000 -0.096 0.000 0.844 133 D CB 1.540 42.305 40.800 -0.059 0.000 1.059 133 D HN 0.573 nan 8.370 nan 0.000 0.493 134 c N 2.727 121.289 118.600 -0.063 0.000 2.576 134 c HA 0.241 5.458 4.570 1.078 0.000 0.267 134 c C 1.818 175.898 174.090 -0.018 0.000 1.364 134 c CA 0.229 56.538 56.329 -0.034 0.000 1.723 134 c CB -1.281 41.221 42.510 -0.014 0.000 1.778 134 c HN 0.902 nan 8.230 nan 0.000 0.572 135 G N 0.533 109.324 108.800 -0.015 0.000 2.296 135 G HA2 -0.032 4.575 3.960 1.078 0.000 0.282 135 G HA3 -0.032 4.575 3.960 1.078 0.000 0.282 135 G C 0.979 175.883 174.900 0.007 0.000 1.014 135 G CA 0.668 45.768 45.100 0.001 0.000 0.812 135 G HN 1.540 nan 8.290 nan 0.000 0.508 136 G N -2.832 105.969 108.800 0.001 0.000 2.143 136 G HA2 0.056 4.663 3.960 1.078 0.000 0.249 136 G HA3 0.056 4.663 3.960 1.078 0.000 0.249 136 G C 0.983 175.880 174.900 -0.006 0.000 0.981 136 G CA 1.184 46.285 45.100 0.002 0.000 0.665 136 G HN 2.296 nan 8.290 nan 0.000 0.528 137 V N -1.921 117.988 119.914 -0.008 0.000 3.133 137 V HA 0.829 5.596 4.120 1.078 0.000 0.305 137 V C 0.579 176.661 176.094 -0.020 0.000 1.084 137 V CA 0.282 62.577 62.300 -0.009 0.000 1.089 137 V CB 1.381 33.203 31.823 -0.002 0.000 1.073 137 V HN 0.390 nan 8.190 nan 0.000 0.477 138 T N 5.128 119.671 114.554 -0.017 0.000 2.824 138 T HA 0.746 5.743 4.350 1.078 0.000 0.280 138 T C -0.077 174.610 174.700 -0.022 0.000 0.995 138 T CA 0.006 62.091 62.100 -0.025 0.000 1.009 138 T CB 1.011 69.869 68.868 -0.017 0.000 0.955 138 T HN 1.013 nan 8.240 nan 0.000 0.452 139 I N -1.073 119.477 120.570 -0.033 0.000 3.191 139 I HA 1.004 5.820 4.170 1.078 0.000 0.313 139 I C -0.323 175.776 176.117 -0.030 0.000 1.193 139 I CA -1.027 60.256 61.300 -0.028 0.000 0.968 139 I CB 2.315 40.297 38.000 -0.030 0.000 1.262 139 I HN 0.846 nan 8.210 nan 0.000 0.456 140 G N 0.829 109.614 108.800 -0.024 0.000 2.328 140 G HA2 0.438 5.045 3.960 1.078 0.000 0.299 140 G HA3 0.438 5.045 3.960 1.078 0.000 0.299 140 G C -0.672 174.220 174.900 -0.014 0.000 1.435 140 G CA 0.061 45.151 45.100 -0.017 0.000 0.865 140 G HN 1.005 nan 8.290 nan 0.000 0.601 141 T N -2.497 112.050 114.554 -0.011 0.000 3.463 141 T HA 0.767 5.764 4.350 1.078 0.000 0.203 141 T C 1.002 175.699 174.700 -0.004 0.000 0.955 141 T CA 1.289 63.382 62.100 -0.012 0.000 1.230 141 T CB 0.242 69.099 68.868 -0.019 0.000 1.392 141 T HN 2.253 nan 8.240 nan 0.000 0.361 142 S N -0.905 114.794 115.700 -0.002 0.000 2.655 142 S HA 0.532 5.649 4.470 1.078 0.000 0.266 142 S C -1.695 172.908 174.600 0.006 0.000 1.149 142 S CA -0.837 57.364 58.200 0.003 0.000 0.818 142 S CB 1.418 64.617 63.200 -0.001 0.000 1.130 142 S HN 0.985 nan 8.310 nan 0.000 0.476 143 c N 3.551 122.156 118.600 0.008 0.000 2.335 143 c HA 0.706 5.923 4.570 1.078 0.000 0.318 143 c C -2.312 171.780 174.090 0.004 0.000 1.150 143 c CA -1.450 54.885 56.329 0.010 0.000 1.466 143 c CB -0.309 42.211 42.510 0.016 0.000 2.024 143 c HN 0.797 nan 8.230 nan 0.000 0.429 144 P HA 0.116 nan 4.420 nan 0.000 0.269 144 P C 0.244 177.543 177.300 -0.002 0.000 1.217 144 P CA 0.346 63.444 63.100 -0.002 0.000 0.783 144 P CB 0.823 32.520 31.700 -0.004 0.000 0.898 145 N N 0.150 118.848 118.700 -0.004 0.000 2.325 145 N HA -0.000 5.387 4.740 1.078 0.000 0.182 145 N C 0.438 175.944 175.510 -0.006 0.000 1.088 145 N CA 0.367 53.414 53.050 -0.005 0.000 0.879 145 N CB 0.436 38.921 38.487 -0.005 0.000 0.983 145 N HN 0.643 nan 8.380 nan 0.000 0.471 146 D N -0.599 119.798 120.400 -0.006 0.000 2.497 146 D HA 0.215 5.501 4.640 1.078 0.000 0.243 146 D C 0.095 176.391 176.300 -0.007 0.000 1.039 146 D CA -0.456 53.540 54.000 -0.007 0.000 1.052 146 D CB 1.803 42.599 40.800 -0.007 0.000 1.344 146 D HN -0.147 nan 8.370 nan 0.000 0.553 152 P HA -0.012 nan 4.420 nan 0.000 0.268 152 P C 0.368 177.521 177.300 -0.246 0.000 1.204 152 P CA -0.422 62.398 63.100 -0.467 0.000 0.768 152 P CB 1.116 32.397 31.700 -0.699 0.000 0.842 153 L N 3.711 124.820 121.223 -0.191 0.000 2.162 153 L HA 0.171 5.157 4.340 1.078 0.000 0.205 153 L C 0.697 177.476 176.870 -0.152 0.000 1.086 153 L CA 1.518 56.282 54.840 -0.126 0.000 0.778 153 L CB 0.104 42.119 42.059 -0.074 0.000 0.928 153 L HN 0.310 nan 8.230 nan 0.000 0.446 154 I N -0.269 120.202 120.570 -0.165 0.000 2.692 154 I HA 0.287 5.104 4.170 1.078 0.000 0.293 154 I C -0.908 175.114 176.117 -0.158 0.000 1.200 154 I CA -0.476 60.700 61.300 -0.206 0.000 1.036 154 I CB 2.121 40.032 38.000 -0.149 0.000 1.258 154 I HN -0.182 nan 8.210 nan 0.000 0.421 155 I N 5.974 126.430 120.570 -0.191 0.000 2.433 155 I HA 0.461 5.278 4.170 1.078 0.000 0.292 155 I C -0.724 175.355 176.117 -0.063 0.000 1.001 155 I CA -0.627 60.626 61.300 -0.078 0.000 1.119 155 I CB 2.106 40.066 38.000 -0.067 0.000 1.289 155 I HN 0.233 nan 8.210 nan 0.000 0.438 156 L N 6.658 127.896 121.223 0.025 0.000 2.333 156 L HA 0.517 5.504 4.340 1.078 0.000 0.280 156 L C -0.487 176.416 176.870 0.054 0.000 1.004 156 L CA -0.693 54.187 54.840 0.067 0.000 0.820 156 L CB 1.464 43.578 42.059 0.092 0.000 1.247 156 L HN 0.467 nan 8.230 nan 0.000 0.416 157 K N 3.386 123.821 120.400 0.059 0.000 2.527 157 K HA 0.207 5.174 4.320 1.078 0.000 0.240 157 K C -0.133 176.495 176.600 0.047 0.000 0.989 157 K CA -0.414 55.899 56.287 0.043 0.000 0.985 157 K CB 0.829 33.350 32.500 0.034 0.000 1.221 157 K HN 0.629 nan 8.250 nan 0.000 0.458 158 N N 1.848 120.571 118.700 0.038 0.000 2.738 158 N HA -0.241 5.146 4.740 1.078 0.000 0.249 158 N C -1.345 174.189 175.510 0.041 0.000 1.047 158 N CA 0.539 53.609 53.050 0.033 0.000 0.707 158 N CB -0.272 38.232 38.487 0.028 0.000 0.937 158 N HN 0.630 nan 8.380 nan 0.000 0.545 159 A N -0.372 122.480 122.820 0.054 0.000 2.530 159 A HA 0.824 5.791 4.320 1.078 0.000 0.288 159 A C -0.424 177.193 177.584 0.055 0.000 1.172 159 A CA -0.292 51.783 52.037 0.064 0.000 0.733 159 A CB 1.930 21.002 19.000 0.120 0.000 1.320 159 A HN 0.174 nan 8.150 nan 0.000 0.419 160 T N 0.116 114.693 114.554 0.038 0.000 2.861 160 T HA 0.582 5.579 4.350 1.078 0.000 0.287 160 T C -1.415 173.291 174.700 0.011 0.000 1.003 160 T CA -0.337 61.775 62.100 0.021 0.000 0.977 160 T CB 1.448 70.313 68.868 -0.004 0.000 0.996 160 T HN 1.087 nan 8.240 nan 0.000 0.448 161 V N 4.213 124.143 119.914 0.027 0.000 2.656 161 V HA 0.865 5.632 4.120 1.078 0.000 0.307 161 V C -1.365 174.718 176.094 -0.017 0.000 1.051 161 V CA -0.681 61.628 62.300 0.016 0.000 0.893 161 V CB 1.629 33.527 31.823 0.126 0.000 0.999 161 V HN 0.956 nan 8.190 nan 0.000 0.426 162 K N 3.215 123.592 120.400 -0.039 0.000 2.512 162 K HA 0.576 5.543 4.320 1.078 0.000 0.263 162 K C -0.459 176.121 176.600 -0.034 0.000 0.966 162 K CA -0.694 55.572 56.287 -0.034 0.000 0.851 162 K CB 1.537 34.024 32.500 -0.022 0.000 1.395 162 K HN 0.668 nan 8.250 nan 0.000 0.440 163 N N 0.129 118.814 118.700 -0.025 0.000 2.681 163 N HA -0.222 5.165 4.740 1.078 0.000 0.259 163 N C -1.544 173.944 175.510 -0.036 0.000 1.066 163 N CA 0.433 53.474 53.050 -0.014 0.000 0.717 163 N CB -0.890 37.603 38.487 0.009 0.000 0.885 163 N HN 0.505 nan 8.380 nan 0.000 0.547 164 L N 0.103 121.281 121.223 -0.075 0.000 2.401 164 L HA 0.583 5.570 4.340 1.078 0.000 0.266 164 L C -0.534 176.243 176.870 -0.155 0.000 0.991 164 L CA -0.737 54.041 54.840 -0.103 0.000 0.818 164 L CB 1.895 43.882 42.059 -0.120 0.000 1.321 164 L HN 0.260 nan 8.230 nan 0.000 0.413 165 R N 4.902 125.328 120.500 -0.124 0.000 2.437 165 R HA 0.639 5.626 4.340 1.078 0.000 0.310 165 R C -1.464 174.753 176.300 -0.139 0.000 0.955 165 R CA -0.615 55.410 56.100 -0.125 0.000 0.851 165 R CB 1.116 31.382 30.300 -0.056 0.000 1.161 165 R HN 0.759 nan 8.270 nan 0.000 0.446 166 I N 4.014 124.473 120.570 -0.186 0.000 2.312 166 I HA 0.121 4.938 4.170 1.078 0.000 0.290 166 I C 0.696 176.798 176.117 -0.025 0.000 1.008 166 I CA -0.463 60.755 61.300 -0.137 0.000 1.226 166 I CB 1.763 39.616 38.000 -0.244 0.000 1.371 166 I HN 0.721 nan 8.210 nan 0.000 0.468 167 S N 4.909 120.605 115.700 -0.007 0.000 2.572 167 S HA 0.106 5.223 4.470 1.078 0.000 0.267 167 S C 1.381 176.013 174.600 0.052 0.000 1.361 167 S CA 0.019 58.230 58.200 0.019 0.000 1.009 167 S CB 1.227 64.433 63.200 0.010 0.000 0.888 167 S HN 0.742 nan 8.310 nan 0.000 0.553 168 A N 1.817 124.669 122.820 0.054 0.000 1.972 168 A HA -0.021 4.946 4.320 1.078 0.000 0.219 168 A C 2.385 180.005 177.584 0.061 0.000 1.169 168 A CA 1.842 53.922 52.037 0.073 0.000 0.635 168 A CB -1.216 17.820 19.000 0.060 0.000 0.810 168 A HN 1.321 nan 8.150 nan 0.000 0.446 169 S N -1.817 113.908 115.700 0.042 0.000 2.527 169 S HA 0.269 5.386 4.470 1.078 0.000 0.227 169 S C 1.413 176.030 174.600 0.029 0.000 1.059 169 S CA 0.524 58.743 58.200 0.033 0.000 0.919 169 S CB -0.412 62.801 63.200 0.022 0.000 0.805 169 S HN 0.687 nan 8.310 nan 0.000 0.500 170 G N 0.911 109.727 108.800 0.026 0.000 3.717 170 G HA2 0.502 5.109 3.960 1.078 0.000 0.258 170 G HA3 0.502 5.109 3.960 1.078 0.000 0.258 170 G C 0.735 175.651 174.900 0.027 0.000 1.088 170 G CA -0.036 45.074 45.100 0.018 0.000 1.737 170 G HN 0.500 nan 8.290 nan 0.000 0.648 171 G N 0.346 109.177 108.800 0.051 0.000 2.459 171 G HA2 0.371 4.977 3.960 1.078 0.000 0.213 171 G HA3 0.371 4.977 3.960 1.078 0.000 0.213 171 G C 1.267 176.205 174.900 0.064 0.000 1.155 171 G CA 1.030 46.181 45.100 0.085 0.000 0.811 171 G HN 1.406 nan 8.290 nan 0.000 0.534 172 A N 0.531 123.373 122.820 0.037 0.000 5.585 172 A HA -0.304 4.663 4.320 1.078 0.000 0.295 172 A C 0.945 178.547 177.584 0.031 0.000 1.985 172 A CA 1.625 53.670 52.037 0.014 0.000 0.716 172 A CB -1.410 17.579 19.000 -0.020 0.000 1.237 172 A HN 0.429 nan 8.150 nan 0.000 0.371 173 D N 0.474 120.872 120.400 -0.002 0.000 2.587 173 D HA 0.459 5.746 4.640 1.078 0.000 0.233 173 D C 1.127 177.469 176.300 0.071 0.000 1.213 173 D CA 2.173 56.197 54.000 0.040 0.000 0.827 173 D CB -0.735 40.093 40.800 0.046 0.000 1.006 173 D HN 1.763 nan 8.370 nan 0.000 0.490 174 G N 0.561 109.427 108.800 0.110 0.000 2.582 174 G HA2 -0.311 4.296 3.960 1.078 0.000 0.288 174 G HA3 -0.311 4.296 3.960 1.078 0.000 0.288 174 G C 0.133 175.109 174.900 0.127 0.000 1.247 174 G CA 0.152 45.386 45.100 0.224 0.000 0.972 174 G HN 0.341 nan 8.290 nan 0.000 0.557 175 I N 1.327 122.052 120.570 0.259 0.000 2.336 175 I HA 0.363 5.180 4.170 1.078 0.000 0.292 175 I C 0.155 176.459 176.117 0.312 0.000 0.991 175 I CA -0.388 61.027 61.300 0.193 0.000 1.227 175 I CB 1.302 39.415 38.000 0.189 0.000 1.366 175 I HN 0.414 nan 8.210 nan 0.000 0.466 176 H N 4.706 123.791 119.070 0.024 0.000 2.481 176 H HA 0.241 5.441 4.556 1.073 0.000 0.333 176 H C -0.855 174.471 175.328 -0.002 0.000 1.066 176 H CA -0.730 55.321 56.048 0.005 0.000 1.209 176 H CB 2.178 31.934 29.762 -0.010 0.000 1.445 176 H HN 0.586 nan 8.280 nan 0.000 0.488 177 c N 5.156 123.798 118.600 0.070 0.000 2.200 177 c HA 0.141 5.357 4.570 1.078 0.000 0.328 177 c C 0.746 174.838 174.090 0.004 0.000 1.148 177 c CA -0.640 55.706 56.329 0.030 0.000 1.624 177 c CB -1.131 41.378 42.510 -0.002 0.000 2.167 177 c HN 0.799 nan 8.230 nan 0.000 0.484 178 D N 2.591 123.005 120.400 0.024 0.000 2.339 178 D HA 0.139 5.426 4.640 1.078 0.000 0.217 178 D C 0.560 176.863 176.300 0.006 0.000 1.050 178 D CA 0.782 54.788 54.000 0.011 0.000 0.856 178 D CB 0.407 41.224 40.800 0.029 0.000 0.922 178 D HN 0.798 nan 8.370 nan 0.000 0.518 179 S N -2.334 113.372 115.700 0.009 0.000 2.622 179 S HA 0.506 5.623 4.470 1.078 0.000 0.275 179 S C 0.378 174.988 174.600 0.015 0.000 1.112 179 S CA -0.572 57.635 58.200 0.011 0.000 0.837 179 S CB 1.226 64.434 63.200 0.013 0.000 1.082 179 S HN 0.309 nan 8.310 nan 0.000 0.456 180 G N 1.997 110.807 108.800 0.016 0.000 2.598 180 G HA2 -0.194 4.413 3.960 1.078 0.000 0.269 180 G HA3 -0.194 4.413 3.960 1.078 0.000 0.269 180 G C -0.853 174.057 174.900 0.017 0.000 1.289 180 G CA 0.097 45.208 45.100 0.019 0.000 0.926 180 G HN 1.192 nan 8.290 nan 0.000 0.567 181 N N 0.163 118.874 118.700 0.018 0.000 2.422 181 N HA 0.484 5.871 4.740 1.078 0.000 0.266 181 N C -0.348 175.171 175.510 0.015 0.000 1.007 181 N CA 0.094 53.152 53.050 0.015 0.000 0.941 181 N CB 1.104 39.599 38.487 0.014 0.000 1.115 181 N HN 0.735 nan 8.380 nan 0.000 0.492 182 c N 0.890 119.497 118.600 0.011 0.000 2.561 182 c HA 0.664 5.881 4.570 1.078 0.000 0.319 182 c C 0.339 174.434 174.090 0.008 0.000 1.198 182 c CA -0.662 55.678 56.329 0.018 0.000 1.665 182 c CB 1.497 44.023 42.510 0.026 0.000 2.258 182 c HN 0.564 nan 8.230 nan 0.000 0.493 183 T N 2.518 117.079 114.554 0.012 0.000 2.848 183 T HA 0.563 5.560 4.350 1.078 0.000 0.285 183 T C -0.587 174.116 174.700 0.004 0.000 0.995 183 T CA -0.123 61.976 62.100 -0.002 0.000 0.970 183 T CB 0.744 69.609 68.868 -0.006 0.000 0.976 183 T HN 0.484 nan 8.240 nan 0.000 0.441 184 I N 2.910 123.475 120.570 -0.007 0.000 2.428 184 I HA 0.326 5.143 4.170 1.078 0.000 0.279 184 I C 0.216 176.319 176.117 -0.025 0.000 1.040 184 I CA -0.476 60.825 61.300 0.002 0.000 1.171 184 I CB 1.002 39.031 38.000 0.047 0.000 1.312 184 I HN 0.552 nan 8.210 nan 0.000 0.470 185 E N 6.004 126.189 120.200 -0.025 0.000 2.133 185 E HA 0.195 5.192 4.350 1.078 0.000 0.274 185 E C -0.068 176.515 176.600 -0.029 0.000 0.930 185 E CA -0.596 55.786 56.400 -0.030 0.000 0.770 185 E CB 0.765 30.452 29.700 -0.022 0.000 1.104 185 E HN 0.515 nan 8.360 nan 0.000 0.403 186 N N 2.834 121.520 118.700 -0.024 0.000 2.696 186 N HA -0.165 5.222 4.740 1.078 0.000 0.256 186 N C -1.946 173.548 175.510 -0.027 0.000 1.031 186 N CA 0.580 53.622 53.050 -0.014 0.000 0.730 186 N CB -0.791 37.690 38.487 -0.011 0.000 0.894 186 N HN 0.183 nan 8.380 nan 0.000 0.544 187 V N 2.699 122.590 119.914 -0.038 0.000 2.435 187 V HA 0.498 5.265 4.120 1.078 0.000 0.290 187 V C 0.846 176.863 176.094 -0.128 0.000 1.030 187 V CA -0.666 61.498 62.300 -0.228 0.000 0.881 187 V CB 1.682 33.180 31.823 -0.543 0.000 0.983 187 V HN 0.234 nan 8.190 nan 0.000 0.445 188 I N 4.120 124.596 120.570 -0.156 0.000 2.330 188 I HA 0.317 5.134 4.170 1.078 0.000 0.289 188 I C -0.584 175.533 176.117 0.000 0.000 1.001 188 I CA -0.314 61.013 61.300 0.044 0.000 1.193 188 I CB 1.216 39.244 38.000 0.047 0.000 1.345 188 I HN 0.517 nan 8.210 nan 0.000 0.461 189 W N 6.098 127.454 121.300 0.094 0.000 2.311 189 W HA 0.246 4.948 4.660 0.070 0.000 0.317 189 W C 0.875 177.456 176.519 0.104 0.000 1.065 189 W CA -0.570 56.832 57.345 0.095 0.000 1.364 189 W CB 1.374 30.904 29.460 0.118 0.000 1.233 189 W HN 0.597 nan 8.180 nan 0.000 0.409 190 E N 1.122 121.470 120.200 0.247 0.000 2.338 190 E HA -0.117 4.880 4.350 1.078 0.000 0.197 190 E C -0.039 176.737 176.600 0.293 0.000 1.007 190 E CA 1.290 57.806 56.400 0.194 0.000 0.849 190 E CB 0.398 30.158 29.700 0.099 0.000 0.774 190 E HN 0.362 nan 8.360 nan 0.000 0.506 191 D N -1.384 119.186 120.400 0.283 0.000 2.722 191 D HA 0.232 5.519 4.640 1.078 0.000 0.231 191 D C -1.479 174.938 176.300 0.195 0.000 1.218 191 D CA -0.451 53.671 54.000 0.203 0.000 0.753 191 D CB 1.098 41.989 40.800 0.152 0.000 1.471 191 D HN -0.192 nan 8.370 nan 0.000 0.455 192 I N 2.746 123.371 120.570 0.092 0.000 2.339 192 I HA 0.240 5.057 4.170 1.078 0.000 0.290 192 I C 1.406 177.553 176.117 0.049 0.000 0.994 192 I CA -0.745 60.609 61.300 0.090 0.000 1.191 192 I CB 1.598 39.594 38.000 -0.006 0.000 1.343 192 I HN 0.568 nan 8.210 nan 0.000 0.458 193 c N 5.485 124.131 118.600 0.077 0.000 2.576 193 c HA 0.043 5.260 4.570 1.078 0.000 0.281 193 c C 1.887 175.992 174.090 0.025 0.000 1.292 193 c CA 1.012 57.368 56.329 0.045 0.000 1.697 193 c CB -0.409 42.133 42.510 0.054 0.000 2.109 193 c HN 0.919 nan 8.230 nan 0.000 0.497 194 E N -0.414 119.809 120.200 0.038 0.000 2.949 194 E HA 0.214 5.211 4.350 1.078 0.000 0.182 194 E C -0.698 175.913 176.600 0.017 0.000 1.154 194 E CA -0.145 56.269 56.400 0.022 0.000 1.205 194 E CB 0.201 29.920 29.700 0.032 0.000 1.865 194 E HN 0.376 nan 8.360 nan 0.000 0.516 195 D N -0.580 119.849 120.400 0.047 0.000 2.481 195 D HA 0.400 5.687 4.640 1.078 0.000 0.244 195 D C -0.039 176.296 176.300 0.058 0.000 1.057 195 D CA -0.259 53.758 54.000 0.029 0.000 0.848 195 D CB 1.960 42.790 40.800 0.050 0.000 1.388 195 D HN 0.201 nan 8.370 nan 0.000 0.475 196 A N 1.221 124.003 122.820 -0.064 0.000 1.898 196 A HA 0.457 5.423 4.320 1.078 0.000 0.214 196 A C 0.718 178.420 177.584 0.197 0.000 1.183 196 A CA 1.355 53.292 52.037 -0.168 0.000 0.622 196 A CB 0.103 18.553 19.000 -0.916 0.000 0.824 196 A HN 0.588 nan 8.150 nan 0.000 0.444 197 A N -1.860 121.008 122.820 0.080 0.000 2.547 197 A HA 0.609 5.576 4.320 1.078 0.000 0.297 197 A C -0.709 176.906 177.584 0.052 0.000 1.056 197 A CA -0.251 51.879 52.037 0.155 0.000 0.688 197 A CB 0.938 20.017 19.000 0.132 0.000 1.282 197 A HN 0.099 nan 8.150 nan 0.000 0.400 198 T N 2.022 116.594 114.554 0.031 0.000 2.812 198 T HA 0.394 5.391 4.350 1.078 0.000 0.282 198 T C -0.501 174.107 174.700 -0.154 0.000 0.990 198 T CA -0.445 61.574 62.100 -0.135 0.000 0.960 198 T CB 1.052 69.679 68.868 -0.402 0.000 0.948 198 T HN 0.590 nan 8.240 nan 0.000 0.438 199 N N 2.591 121.184 118.700 -0.178 0.000 2.500 199 N HA 0.223 5.610 4.740 1.078 0.000 0.236 199 N C -0.065 175.335 175.510 -0.183 0.000 1.022 199 N CA -0.377 52.537 53.050 -0.225 0.000 0.935 199 N CB 0.033 38.233 38.487 -0.479 0.000 1.147 199 N HN 0.545 nan 8.380 nan 0.000 0.512 200 N N 1.013 119.633 118.700 -0.133 0.000 2.234 200 N HA 0.245 5.632 4.740 1.078 0.000 0.227 200 N C 0.408 175.890 175.510 -0.047 0.000 1.151 200 N CA -0.482 52.513 53.050 -0.091 0.000 0.865 200 N CB 1.022 39.445 38.487 -0.106 0.000 1.066 200 N HN 0.502 nan 8.380 nan 0.000 0.515 201 G N 0.172 108.943 108.800 -0.049 0.000 3.135 201 G HA2 0.147 4.754 3.960 1.078 0.000 0.159 201 G HA3 0.147 4.754 3.960 1.078 0.000 0.159 201 G C 0.472 175.376 174.900 0.006 0.000 1.244 201 G CA -0.095 44.995 45.100 -0.016 0.000 0.965 201 G HN -0.093 nan 8.290 nan 0.000 0.599 202 K N -1.429 118.982 120.400 0.018 0.000 2.121 202 K HA 0.282 5.249 4.320 1.078 0.000 0.203 202 K C 0.322 176.955 176.600 0.056 0.000 1.041 202 K CA 1.007 57.322 56.287 0.047 0.000 0.969 202 K CB 0.123 32.647 32.500 0.041 0.000 0.799 202 K HN 0.394 nan 8.250 nan 0.000 0.456 203 T N 0.575 115.146 114.554 0.027 0.000 2.921 203 T HA 0.415 5.412 4.350 1.078 0.000 0.297 203 T C -1.275 173.419 174.700 -0.010 0.000 1.013 203 T CA -0.537 61.577 62.100 0.024 0.000 0.990 203 T CB 1.504 70.391 68.868 0.030 0.000 1.023 203 T HN 0.142 nan 8.240 nan 0.000 0.447 204 M N 3.132 122.713 119.600 -0.032 0.000 2.085 204 M HA 0.441 5.568 4.480 1.078 0.000 0.309 204 M C -1.152 175.123 176.300 -0.042 0.000 0.947 204 M CA -0.306 54.967 55.300 -0.045 0.000 0.918 204 M CB 0.955 33.506 32.600 -0.082 0.000 1.504 204 M HN 0.511 nan 8.290 nan 0.000 0.420 205 T N 5.828 120.360 114.554 -0.038 0.000 2.770 205 T HA 0.508 5.505 4.350 1.078 0.000 0.283 205 T C -0.275 174.380 174.700 -0.075 0.000 0.988 205 T CA -0.523 61.547 62.100 -0.050 0.000 0.957 205 T CB 0.761 69.609 68.868 -0.032 0.000 0.930 205 T HN 0.451 nan 8.240 nan 0.000 0.443 206 I N 4.257 124.753 120.570 -0.124 0.000 2.307 206 I HA 0.297 5.114 4.170 1.078 0.000 0.289 206 I C -0.152 175.873 176.117 -0.153 0.000 1.021 206 I CA -0.738 60.433 61.300 -0.214 0.000 1.224 206 I CB 0.913 38.637 38.000 -0.459 0.000 1.376 206 I HN 0.322 nan 8.210 nan 0.000 0.470 207 V N 6.340 126.190 119.914 -0.106 0.000 2.293 207 V HA 0.702 5.469 4.120 1.078 0.000 0.275 207 V C 0.823 176.885 176.094 -0.054 0.000 1.021 207 V CA -0.082 62.180 62.300 -0.063 0.000 0.815 207 V CB 0.432 32.228 31.823 -0.045 0.000 1.025 207 V HN 1.117 nan 8.190 nan 0.000 0.448 208 G N 3.864 112.653 108.800 -0.018 0.000 2.562 208 G HA2 0.357 4.964 3.960 1.078 0.000 0.250 208 G HA3 0.357 4.964 3.960 1.078 0.000 0.250 208 G C 0.402 175.405 174.900 0.171 0.000 1.269 208 G CA -0.225 44.876 45.100 0.001 0.000 0.919 208 G HN 2.454 nan 8.290 nan 0.000 0.574 209 G N -2.249 106.648 108.800 0.160 0.000 2.692 209 G HA2 0.393 5.000 3.960 1.078 0.000 0.686 209 G HA3 0.393 5.000 3.960 1.078 0.000 0.686 209 G C -0.748 174.408 174.900 0.428 0.000 1.243 209 G CA 0.022 45.329 45.100 0.345 0.000 0.782 209 G HN 1.718 nan 8.290 nan 0.000 0.625 210 I N 1.144 121.926 120.570 0.354 0.000 2.418 210 I HA 0.666 5.483 4.170 1.078 0.000 0.287 210 I C 0.546 176.831 176.117 0.280 0.000 1.008 210 I CA -0.802 60.587 61.300 0.148 0.000 1.104 210 I CB 1.315 39.348 38.000 0.054 0.000 1.264 210 I HN 1.290 nan 8.210 nan 0.000 0.438 211 A N 5.688 128.528 122.820 0.034 0.000 2.293 211 A HA 0.525 5.492 4.320 1.078 0.000 0.312 211 A C -0.779 176.863 177.584 0.095 0.000 1.309 211 A CA -0.424 51.675 52.037 0.103 0.000 0.839 211 A CB 0.132 19.012 19.000 -0.201 0.000 1.155 211 A HN 0.767 nan 8.150 nan 0.000 0.501 212 H N 2.064 121.203 119.070 0.116 0.000 2.467 212 H HA 0.688 5.876 4.556 1.054 0.000 0.331 212 H C -0.499 174.853 175.328 0.040 0.000 1.120 212 H CA -0.138 55.949 56.048 0.064 0.000 1.270 212 H CB 1.011 30.776 29.762 0.004 0.000 1.466 212 H HN 0.671 nan 8.280 nan 0.000 0.504 213 N N 2.304 120.406 118.700 -0.998 0.000 2.367 213 N HA 0.566 5.953 4.740 1.078 0.000 0.278 213 N C -2.016 173.002 175.510 -0.819 0.000 1.117 213 N CA -0.276 52.299 53.050 -0.792 0.000 0.867 213 N CB 1.928 39.965 38.487 -0.751 0.000 1.649 213 N HN 0.765 nan 8.380 nan 0.000 0.479 214 A N 2.121 124.685 122.820 -0.427 0.000 2.365 214 A HA 0.591 5.558 4.320 1.078 0.000 0.318 214 A C -0.122 177.361 177.584 -0.168 0.000 1.091 214 A CA -0.712 51.185 52.037 -0.234 0.000 0.763 214 A CB 1.030 19.991 19.000 -0.064 0.000 1.248 214 A HN 0.724 nan 8.150 nan 0.000 0.442 224 K N 2.855 123.236 120.400 -0.031 0.000 2.471 224 K HA 0.557 5.524 4.320 1.078 0.000 0.252 224 K C -0.303 176.262 176.600 -0.057 0.000 0.938 224 K CA -0.718 55.538 56.287 -0.051 0.000 0.796 224 K CB 2.030 34.484 32.500 -0.078 0.000 1.161 224 K HN 0.215 nan 8.250 nan 0.000 0.425 225 V N 3.153 123.027 119.914 -0.065 0.000 2.326 225 V HA 0.169 4.936 4.120 1.078 0.000 0.237 225 V C 0.420 176.455 176.094 -0.098 0.000 1.044 225 V CA 0.524 62.750 62.300 -0.123 0.000 1.035 225 V CB -0.064 31.674 31.823 -0.142 0.000 0.675 225 V HN 0.562 nan 8.190 nan 0.000 0.470 226 L N 1.856 123.074 121.223 -0.008 0.000 2.276 226 L HA 0.480 5.467 4.340 1.078 0.000 0.286 226 L C -0.483 176.370 176.870 -0.029 0.000 1.024 226 L CA -0.169 54.696 54.840 0.042 0.000 0.826 226 L CB 1.285 43.471 42.059 0.211 0.000 1.211 226 L HN 0.248 nan 8.230 nan 0.000 0.422 227 Q N 2.770 122.524 119.800 -0.077 0.000 2.290 227 Q HA 0.284 5.271 4.340 1.078 0.000 0.259 227 Q C -1.240 174.692 176.000 -0.113 0.000 0.941 227 Q CA -0.323 55.388 55.803 -0.154 0.000 0.912 227 Q CB 1.802 30.461 28.738 -0.132 0.000 1.244 227 Q HN 0.514 nan 8.270 nan 0.000 0.441 228 H N 3.590 122.488 119.070 -0.285 0.000 2.638 228 H HA 0.335 5.539 4.556 1.080 0.000 0.317 228 H C 0.098 175.316 175.328 -0.183 0.000 1.006 228 H CA -0.307 55.646 56.048 -0.158 0.000 1.222 228 H CB 0.758 30.467 29.762 -0.087 0.000 1.419 228 H HN 0.530 nan 8.280 nan 0.000 0.489 229 N N 1.815 120.555 118.700 0.068 0.000 2.397 229 N HA -0.036 5.351 4.740 1.078 0.000 0.190 229 N C 0.242 175.765 175.510 0.023 0.000 1.099 229 N CA 0.255 53.299 53.050 -0.010 0.000 0.876 229 N CB 0.447 38.887 38.487 -0.077 0.000 1.143 229 N HN 0.531 nan 8.380 nan 0.000 0.468 230 S N 0.792 116.545 115.700 0.088 0.000 2.600 230 S HA 0.353 5.470 4.470 1.078 0.000 0.265 230 S C 0.133 174.777 174.600 0.072 0.000 1.325 230 S CA -0.294 57.941 58.200 0.059 0.000 1.002 230 S CB 1.341 64.569 63.200 0.048 0.000 0.921 230 S HN 0.005 nan 8.310 nan 0.000 0.554 231 K N 0.529 120.929 120.400 0.001 0.000 2.221 231 K HA 0.452 5.419 4.320 1.078 0.000 0.243 231 K C -0.281 176.308 176.600 -0.018 0.000 0.968 231 K CA -1.038 55.213 56.287 -0.060 0.000 0.846 231 K CB 0.549 32.986 32.500 -0.104 0.000 1.141 231 K HN 0.635 nan 8.250 nan 0.000 0.434 232 N N 0.404 119.067 118.700 -0.062 0.000 2.725 232 N HA -0.156 5.231 4.740 1.078 0.000 0.249 232 N C -1.146 174.449 175.510 0.143 0.000 1.103 232 N CA 1.312 54.390 53.050 0.047 0.000 0.707 232 N CB -1.315 37.209 38.487 0.062 0.000 1.043 232 N HN 0.739 nan 8.380 nan 0.000 0.553 233 S N -2.331 113.461 115.700 0.153 0.000 2.634 233 S HA 0.791 5.908 4.470 1.078 0.000 0.296 233 S C -0.076 174.788 174.600 0.441 0.000 1.104 233 S CA -0.604 57.768 58.200 0.287 0.000 0.920 233 S CB 3.049 66.421 63.200 0.287 0.000 1.111 233 S HN 0.027 nan 8.310 nan 0.000 0.493 234 T N 1.468 116.248 114.554 0.377 0.000 2.893 234 T HA 0.685 5.682 4.350 1.078 0.000 0.291 234 T C -1.011 173.822 174.700 0.221 0.000 1.028 234 T CA -0.496 61.834 62.100 0.384 0.000 0.995 234 T CB 1.783 70.800 68.868 0.248 0.000 1.051 234 T HN 0.686 nan 8.240 nan 0.000 0.470 235 T N 2.364 117.039 114.554 0.201 0.000 2.815 235 T HA 0.546 5.543 4.350 1.078 0.000 0.289 235 T C -0.462 174.197 174.700 -0.069 0.000 1.000 235 T CA -0.464 61.658 62.100 0.036 0.000 0.958 235 T CB 0.904 69.848 68.868 0.128 0.000 0.944 235 T HN 0.331 nan 8.240 nan 0.000 0.442 236 V N 4.163 124.041 119.914 -0.059 0.000 2.435 236 V HA 0.585 5.352 4.120 1.078 0.000 0.290 236 V C -0.258 175.788 176.094 -0.081 0.000 1.030 236 V CA -0.717 61.539 62.300 -0.072 0.000 0.881 236 V CB 1.881 33.677 31.823 -0.046 0.000 0.983 236 V HN 0.670 nan 8.190 nan 0.000 0.445 237 V N 5.950 125.820 119.914 -0.073 0.000 2.444 237 V HA 0.673 5.439 4.120 1.078 0.000 0.294 237 V C -0.125 175.963 176.094 -0.009 0.000 1.022 237 V CA -0.588 61.687 62.300 -0.041 0.000 0.850 237 V CB 1.425 33.255 31.823 0.011 0.000 0.992 237 V HN 1.072 nan 8.190 nan 0.000 0.426 238 K N 2.281 122.681 120.400 -0.001 0.000 2.499 238 K HA 0.774 5.741 4.320 1.078 0.000 0.284 238 K C 0.552 177.163 176.600 0.017 0.000 1.039 238 K CA -0.343 55.950 56.287 0.009 0.000 0.873 238 K CB 1.414 33.910 32.500 -0.008 0.000 1.545 238 K HN 1.131 nan 8.250 nan 0.000 0.402 239 G N 0.652 109.455 108.800 0.004 0.000 2.153 239 G HA2 -0.339 4.268 3.960 1.078 0.000 0.252 239 G HA3 -0.339 4.268 3.960 1.078 0.000 0.252 239 G C 0.134 175.023 174.900 -0.018 0.000 0.994 239 G CA 0.741 45.826 45.100 -0.025 0.000 0.698 239 G HN 1.078 nan 8.290 nan 0.000 0.521 240 N N -2.136 116.581 118.700 0.028 0.000 2.746 240 N HA -0.197 5.190 4.740 1.078 0.000 0.250 240 N C 0.106 175.659 175.510 0.072 0.000 1.055 240 N CA 1.083 54.155 53.050 0.037 0.000 0.699 240 N CB -1.648 36.850 38.487 0.018 0.000 0.919 240 N HN 1.268 nan 8.380 nan 0.000 0.548 241 F N 1.018 120.935 119.950 -0.056 0.000 2.612 241 F HA 0.207 5.358 4.527 1.039 0.000 0.389 241 F C 0.447 176.213 175.800 -0.057 0.000 1.055 241 F CA 0.239 58.210 58.000 -0.049 0.000 1.232 241 F CB 0.186 39.157 39.000 -0.048 0.000 1.044 241 F HN 0.163 nan 8.300 nan 0.000 0.560 242 T N 8.164 122.479 114.554 -0.399 0.000 2.792 242 T HA 0.531 5.528 4.350 1.078 0.000 0.280 242 T C -0.276 174.040 174.700 -0.641 0.000 0.990 242 T CA -0.624 61.215 62.100 -0.435 0.000 0.960 242 T CB 0.978 69.746 68.868 -0.167 0.000 0.939 242 T HN 0.435 nan 8.240 nan 0.000 0.439 243 L N 3.812 124.683 121.223 -0.586 0.000 2.309 243 L HA 0.703 5.690 4.340 1.078 0.000 0.282 243 L C 0.741 177.473 176.870 -0.230 0.000 1.036 243 L CA -0.856 53.666 54.840 -0.529 0.000 0.806 243 L CB 1.482 43.099 42.059 -0.737 0.000 1.220 243 L HN 0.734 nan 8.230 nan 0.000 0.429 244 T N -1.043 113.475 114.554 -0.060 0.000 2.916 244 T HA 0.858 5.855 4.350 1.078 0.000 0.292 244 T C 0.240 174.992 174.700 0.086 0.000 1.055 244 T CA 0.039 62.134 62.100 -0.008 0.000 1.009 244 T CB 2.256 71.006 68.868 -0.197 0.000 1.118 244 T HN 1.039 nan 8.240 nan 0.000 0.497 245 G N 1.652 110.481 108.800 0.048 0.000 2.496 245 G HA2 -0.089 4.518 3.960 1.078 0.000 0.243 245 G HA3 -0.089 4.518 3.960 1.078 0.000 0.243 245 G C -0.965 173.828 174.900 -0.179 0.000 1.176 245 G CA -0.054 44.974 45.100 -0.119 0.000 0.940 245 G HN 1.052 nan 8.290 nan 0.000 0.573 246 E N 0.923 120.887 120.200 -0.393 0.000 2.199 246 E HA 0.655 5.652 4.350 1.078 0.000 0.265 246 E C -0.648 175.644 176.600 -0.514 0.000 0.882 246 E CA -0.703 55.519 56.400 -0.296 0.000 0.759 246 E CB 1.673 31.255 29.700 -0.198 0.000 1.148 246 E HN 0.537 nan 8.360 nan 0.000 0.412 247 H N 0.951 119.962 119.070 -0.100 0.000 2.834 247 H HA 0.349 5.534 4.556 1.049 0.000 0.369 247 H C 0.557 175.845 175.328 -0.066 0.000 1.174 247 H CA -0.699 55.289 56.048 -0.099 0.000 1.165 247 H CB 2.221 31.914 29.762 -0.115 0.000 1.820 247 H HN 0.681 nan 8.280 nan 0.000 0.558 248 G N 0.755 109.601 108.800 0.075 0.000 2.670 248 G HA2 0.078 4.685 3.960 1.078 0.000 0.219 248 G HA3 0.078 4.685 3.960 1.078 0.000 0.219 248 G C -0.163 174.757 174.900 0.034 0.000 1.342 248 G CA 0.129 45.245 45.100 0.027 0.000 0.902 248 G HN 0.339 nan 8.290 nan 0.000 0.553 249 K N -0.457 119.951 120.400 0.014 0.000 2.375 249 K HA 0.494 5.461 4.320 1.078 0.000 0.249 249 K C 0.437 177.041 176.600 0.008 0.000 0.942 249 K CA -0.659 55.638 56.287 0.016 0.000 0.806 249 K CB 2.883 35.378 32.500 -0.009 0.000 1.227 249 K HN 0.119 nan 8.250 nan 0.000 0.430 250 L N 0.816 122.059 121.223 0.035 0.000 2.095 250 L HA 0.146 5.133 4.340 1.078 0.000 0.204 250 L C -0.242 176.732 176.870 0.173 0.000 1.080 250 L CA 1.134 55.998 54.840 0.039 0.000 0.759 250 L CB 0.260 42.342 42.059 0.038 0.000 0.914 250 L HN 0.677 nan 8.230 nan 0.000 0.439 251 W N 0.007 121.290 121.300 -0.027 0.000 3.129 251 W HA 0.503 5.806 4.660 1.070 0.000 0.333 251 W C -1.080 175.423 176.519 -0.026 0.000 1.141 251 W CA -0.842 56.495 57.345 -0.013 0.000 1.224 251 W CB 1.037 30.507 29.460 0.017 0.000 1.393 251 W HN -0.248 nan 8.180 nan 0.000 0.499 252 R N 3.877 123.921 120.500 -0.760 0.000 2.515 252 R HA 0.418 5.405 4.340 1.078 0.000 0.291 252 R C -1.313 174.268 176.300 -1.198 0.000 1.046 252 R CA -0.537 55.042 56.100 -0.869 0.000 0.914 252 R CB 1.805 31.818 30.300 -0.479 0.000 1.191 252 R HN 0.320 nan 8.270 nan 0.000 0.435 253 S N 4.383 119.288 115.700 -1.325 0.000 2.455 253 S HA 0.084 5.201 4.470 1.078 0.000 0.278 253 S C 0.266 174.569 174.600 -0.495 0.000 1.216 253 S CA -0.442 57.243 58.200 -0.859 0.000 1.055 253 S CB -0.231 62.619 63.200 -0.584 0.000 0.939 253 S HN 0.769 nan 8.310 nan 0.000 0.494 254 C N 5.683 124.770 119.300 -0.355 0.000 2.155 254 C HA 0.128 5.235 4.460 1.078 0.000 0.396 254 C C 1.828 176.697 174.990 -0.201 0.000 1.545 254 C CA 0.706 59.574 59.018 -0.250 0.000 1.442 254 C CB -1.341 26.299 27.740 -0.166 0.000 2.553 254 C HN 1.076 nan 8.230 nan 0.000 0.598 255 G N 3.448 112.105 108.800 -0.239 0.000 2.453 255 G HA2 0.000 4.607 3.960 1.078 0.000 0.215 255 G HA3 0.000 4.607 3.960 1.078 0.000 0.215 255 G C 0.645 175.487 174.900 -0.097 0.000 1.147 255 G CA 0.965 45.942 45.100 -0.205 0.000 0.802 255 G HN 0.905 nan 8.290 nan 0.000 0.535 256 D N -0.795 119.550 120.400 -0.092 0.000 2.740 256 D HA 0.186 5.473 4.640 1.078 0.000 0.301 256 D C 0.164 176.438 176.300 -0.043 0.000 1.408 256 D CA -0.811 53.159 54.000 -0.050 0.000 0.808 256 D CB -1.098 39.666 40.800 -0.061 0.000 1.128 256 D HN -0.004 nan 8.370 nan 0.000 0.465 257 C N 0.564 119.835 119.300 -0.048 0.000 2.689 257 C HA 0.391 5.498 4.460 1.078 0.000 0.409 257 C C 0.985 175.950 174.990 -0.041 0.000 1.293 257 C CA -0.112 58.874 59.018 -0.054 0.000 2.136 257 C CB 0.220 27.918 27.740 -0.071 0.000 2.719 257 C HN 0.375 nan 8.230 nan 0.000 0.644 258 S N 2.875 118.550 115.700 -0.042 0.000 2.510 258 S HA 0.103 5.220 4.470 1.078 0.000 0.279 258 S C 0.673 175.245 174.600 -0.047 0.000 1.284 258 S CA 0.123 58.301 58.200 -0.036 0.000 1.059 258 S CB -0.089 63.092 63.200 -0.032 0.000 0.901 258 S HN 0.961 nan 8.310 nan 0.000 0.491 259 N N 2.529 121.200 118.700 -0.048 0.000 2.746 259 N HA -0.254 5.133 4.740 1.078 0.000 0.250 259 N C -0.495 174.952 175.510 -0.105 0.000 1.055 259 N CA 0.112 53.121 53.050 -0.068 0.000 0.699 259 N CB -1.055 37.396 38.487 -0.060 0.000 0.919 259 N HN 0.816 nan 8.380 nan 0.000 0.548 260 N N -0.252 118.385 118.700 -0.107 0.000 2.513 260 N HA 0.570 5.957 4.740 1.078 0.000 0.274 260 N C 0.422 175.667 175.510 -0.441 0.000 1.189 260 N CA 0.562 53.514 53.050 -0.164 0.000 0.975 260 N CB 1.140 39.624 38.487 -0.004 0.000 1.157 260 N HN 0.501 nan 8.380 nan 0.000 0.465 261 G N -0.390 107.997 108.800 -0.689 0.000 2.325 261 G HA2 0.481 5.088 3.960 1.078 0.000 0.295 261 G HA3 0.481 5.088 3.960 1.078 0.000 0.295 261 G C -1.263 173.232 174.900 -0.674 0.000 1.274 261 G CA -0.121 44.312 45.100 -1.111 0.000 0.857 261 G HN 0.830 nan 8.290 nan 0.000 0.499 262 G N -0.939 107.599 108.800 -0.437 0.000 2.815 262 G HA2 0.861 5.468 3.960 1.078 0.000 0.305 262 G HA3 0.861 5.468 3.960 1.078 0.000 0.305 262 G C -3.089 171.704 174.900 -0.179 0.000 1.277 262 G CA -0.547 44.416 45.100 -0.228 0.000 0.795 262 G HN 0.687 nan 8.290 nan 0.000 0.528 263 P HA 0.518 nan 4.420 nan 0.000 0.282 263 P C -1.173 175.734 177.300 -0.655 0.000 1.259 263 P CA -0.454 62.432 63.100 -0.358 0.000 0.826 263 P CB 1.822 33.326 31.700 -0.328 0.000 1.064 264 R N 1.117 121.195 120.500 -0.704 0.000 2.561 264 R HA 0.581 5.568 4.340 1.078 0.000 0.297 264 R C -0.729 175.195 176.300 -0.627 0.000 0.969 264 R CA -0.518 55.144 56.100 -0.730 0.000 0.879 264 R CB 1.516 31.446 30.300 -0.618 0.000 1.178 264 R HN 0.429 nan 8.270 nan 0.000 0.445 265 F N 2.486 122.446 119.950 0.016 0.000 2.508 265 F HA 0.531 5.704 4.527 1.077 0.000 0.325 265 F C -0.281 175.430 175.800 -0.149 0.000 1.090 265 F CA -1.297 56.695 58.000 -0.014 0.000 0.945 265 F CB 1.618 40.616 39.000 -0.003 0.000 1.156 265 F HN 0.171 nan 8.300 nan 0.000 0.463 266 L N 1.768 122.818 121.223 -0.289 0.000 2.386 266 L HA 0.735 5.722 4.340 1.078 0.000 0.271 266 L C -0.900 175.762 176.870 -0.347 0.000 0.993 266 L CA 0.032 54.453 54.840 -0.699 0.000 0.819 266 L CB 2.268 43.303 42.059 -1.707 0.000 1.294 266 L HN 0.593 nan 8.230 nan 0.000 0.414 267 T N 4.350 118.750 114.554 -0.257 0.000 2.965 267 T HA 0.510 5.507 4.350 1.078 0.000 0.306 267 T C -1.141 173.477 174.700 -0.137 0.000 0.991 267 T CA -0.313 61.695 62.100 -0.154 0.000 1.001 267 T CB 1.276 70.088 68.868 -0.095 0.000 0.984 267 T HN 0.331 nan 8.240 nan 0.000 0.446 268 V N 4.173 124.016 119.914 -0.118 0.000 2.370 268 V HA 0.401 5.168 4.120 1.078 0.000 0.283 268 V C 1.339 177.406 176.094 -0.045 0.000 1.023 268 V CA -0.377 61.878 62.300 -0.075 0.000 0.857 268 V CB 1.410 33.192 31.823 -0.068 0.000 0.985 268 V HN 1.093 nan 8.190 nan 0.000 0.443 269 T N -0.320 114.218 114.554 -0.028 0.000 2.971 269 T HA 0.237 5.234 4.350 1.078 0.000 0.252 269 T C 0.556 175.255 174.700 -0.003 0.000 1.022 269 T CA 0.197 62.288 62.100 -0.015 0.000 0.980 269 T CB 0.528 69.387 68.868 -0.014 0.000 1.044 269 T HN 0.539 nan 8.240 nan 0.000 0.501 270 S N -0.108 115.595 115.700 0.005 0.000 2.616 270 S HA 0.686 5.803 4.470 1.078 0.000 0.276 270 S C -1.505 173.114 174.600 0.033 0.000 1.159 270 S CA -0.025 58.184 58.200 0.016 0.000 1.000 270 S CB 0.778 63.990 63.200 0.020 0.000 1.117 270 S HN 1.025 nan 8.310 nan 0.000 0.464 271 A N 3.041 125.871 122.820 0.017 0.000 2.597 271 A HA 0.837 5.804 4.320 1.078 0.000 0.292 271 A C -0.941 176.621 177.584 -0.036 0.000 1.057 271 A CA -0.659 51.383 52.037 0.008 0.000 0.674 271 A CB 1.637 20.652 19.000 0.025 0.000 1.278 271 A HN 0.646 nan 8.150 nan 0.000 0.416 272 T N 0.662 115.167 114.554 -0.082 0.000 2.916 272 T HA 0.571 5.568 4.350 1.078 0.000 0.298 272 T C -1.275 173.345 174.700 -0.133 0.000 1.031 272 T CA -0.386 61.668 62.100 -0.077 0.000 0.993 272 T CB 1.618 70.464 68.868 -0.036 0.000 1.045 272 T HN 0.899 nan 8.240 nan 0.000 0.454 273 V N 3.803 123.663 119.914 -0.089 0.000 2.326 273 V HA 0.421 5.188 4.120 1.078 0.000 0.281 273 V C -0.051 176.029 176.094 -0.023 0.000 1.015 273 V CA -0.832 61.413 62.300 -0.092 0.000 0.823 273 V CB 1.099 32.883 31.823 -0.065 0.000 1.009 273 V HN 0.777 nan 8.190 nan 0.000 0.436 274 N N 4.137 122.827 118.700 -0.016 0.000 3.228 274 N HA 0.607 5.994 4.740 1.078 0.000 0.289 274 N C 0.129 175.672 175.510 0.056 0.000 1.419 274 N CA 0.677 53.754 53.050 0.046 0.000 1.088 274 N CB 0.832 39.389 38.487 0.117 0.000 1.357 274 N HN 0.898 nan 8.380 nan 0.000 0.504 275 G N -0.843 107.987 108.800 0.051 0.000 2.360 275 G HA2 0.182 4.789 3.960 1.078 0.000 0.276 275 G HA3 0.182 4.789 3.960 1.078 0.000 0.276 275 G C -1.323 173.607 174.900 0.051 0.000 1.256 275 G CA -0.444 44.688 45.100 0.053 0.000 0.890 275 G HN 0.249 nan 8.290 nan 0.000 0.486 276 T N -1.254 113.324 114.554 0.040 0.000 2.867 276 T HA 0.768 5.765 4.350 1.078 0.000 0.282 276 T C -0.311 174.420 174.700 0.053 0.000 1.000 276 T CA -0.520 61.602 62.100 0.038 0.000 1.042 276 T CB 1.950 70.828 68.868 0.017 0.000 0.973 276 T HN 1.001 nan 8.240 nan 0.000 0.465 277 I N 1.059 121.663 120.570 0.057 0.000 2.752 277 I HA 0.287 5.104 4.170 1.078 0.000 0.295 277 I C -0.380 175.769 176.117 0.054 0.000 1.219 277 I CA -0.884 60.456 61.300 0.066 0.000 1.030 277 I CB 2.404 40.439 38.000 0.058 0.000 1.259 277 I HN 0.578 nan 8.210 nan 0.000 0.423 278 D N 2.984 123.412 120.400 0.047 0.000 2.117 278 D HA -0.012 5.275 4.640 1.078 0.000 0.198 278 D C 0.312 176.646 176.300 0.057 0.000 0.982 278 D CA 1.447 55.474 54.000 0.044 0.000 0.828 278 D CB 0.176 40.998 40.800 0.037 0.000 0.967 278 D HN 0.566 nan 8.370 nan 0.000 0.464 279 S N -1.692 114.044 115.700 0.061 0.000 2.595 279 S HA 0.308 5.425 4.470 1.078 0.000 0.270 279 S C 0.209 174.848 174.600 0.064 0.000 1.145 279 S CA -0.826 57.415 58.200 0.068 0.000 0.825 279 S CB 0.553 63.805 63.200 0.086 0.000 1.107 279 S HN -0.178 nan 8.310 nan 0.000 0.461 280 I N 1.045 121.652 120.570 0.062 0.000 2.368 280 I HA 0.407 5.224 4.170 1.078 0.000 0.238 280 I C 1.428 177.629 176.117 0.139 0.000 1.076 280 I CA 1.348 62.687 61.300 0.065 0.000 1.397 280 I CB -1.311 36.704 38.000 0.025 0.000 1.141 280 I HN 0.938 nan 8.210 nan 0.000 0.430 281 A N -0.091 122.828 122.820 0.165 0.000 2.365 281 A HA 0.744 5.711 4.320 1.078 0.000 0.318 281 A C -0.094 177.669 177.584 0.298 0.000 1.091 281 A CA -0.145 52.092 52.037 0.334 0.000 0.763 281 A CB 1.417 20.625 19.000 0.346 0.000 1.248 281 A HN 0.337 nan 8.150 nan 0.000 0.442 282 G N 0.847 109.809 108.800 0.271 0.000 2.728 282 G HA2 0.601 5.208 3.960 1.078 0.000 0.296 282 G HA3 0.601 5.208 3.960 1.078 0.000 0.296 282 G C -0.514 174.440 174.900 0.090 0.000 1.401 282 G CA -0.124 45.084 45.100 0.179 0.000 1.007 282 G HN 1.651 nan 8.290 nan 0.000 0.527 283 V N 0.133 120.220 119.914 0.289 0.000 2.630 283 V HA 0.597 5.363 4.120 1.078 0.000 0.305 283 V C -0.541 175.669 176.094 0.194 0.000 1.046 283 V CA -1.633 60.806 62.300 0.232 0.000 0.934 283 V CB 2.013 34.004 31.823 0.280 0.000 1.003 283 V HN 0.471 nan 8.190 nan 0.000 0.451 284 N N 3.124 121.883 118.700 0.098 0.000 2.437 284 N HA 0.267 5.654 4.740 1.078 0.000 0.243 284 N C 1.079 176.638 175.510 0.081 0.000 1.041 284 N CA -0.265 52.819 53.050 0.056 0.000 0.940 284 N CB 1.593 40.078 38.487 -0.004 0.000 1.133 284 N HN 0.902 nan 8.380 nan 0.000 0.506 285 R N 2.569 123.139 120.500 0.117 0.000 2.115 285 R HA -0.064 4.923 4.340 1.078 0.000 0.226 285 R C 1.125 177.460 176.300 0.058 0.000 1.100 285 R CA 1.076 57.236 56.100 0.100 0.000 0.980 285 R CB -0.221 30.137 30.300 0.097 0.000 0.875 285 R HN 0.353 nan 8.270 nan 0.000 0.445 286 N N 0.670 119.369 118.700 -0.001 0.000 2.364 286 N HA -0.233 5.154 4.740 1.078 0.000 0.183 286 N C 0.847 176.390 175.510 0.055 0.000 1.022 286 N CA 1.252 54.278 53.050 -0.040 0.000 0.883 286 N CB -0.431 37.965 38.487 -0.152 0.000 0.965 286 N HN 0.551 nan 8.380 nan 0.000 0.438 287 Y N -0.397 119.919 120.300 0.027 0.000 2.457 287 Y HA 0.259 5.455 4.550 1.077 0.000 0.263 287 Y C 1.541 177.430 175.900 -0.017 0.000 1.164 287 Y CA -0.289 57.806 58.100 -0.008 0.000 1.274 287 Y CB 0.482 38.918 38.460 -0.040 0.000 1.097 287 Y HN 0.243 nan 8.280 nan 0.000 0.523 288 G N 0.667 109.557 108.800 0.151 0.000 2.141 288 G HA2 -0.248 4.359 3.960 1.078 0.000 0.242 288 G HA3 -0.248 4.359 3.960 1.078 0.000 0.242 288 G C -0.440 174.513 174.900 0.088 0.000 0.982 288 G CA -0.061 45.104 45.100 0.109 0.000 0.662 288 G HN 0.245 nan 8.290 nan 0.000 0.527 289 D N -0.172 120.271 120.400 0.071 0.000 2.423 289 D HA 0.441 5.728 4.640 1.078 0.000 0.238 289 D C 0.451 176.851 176.300 0.166 0.000 1.142 289 D CA 0.438 54.469 54.000 0.051 0.000 0.884 289 D CB 1.726 42.591 40.800 0.109 0.000 1.199 289 D HN 0.251 nan 8.370 nan 0.000 0.438 290 V N 0.898 120.963 119.914 0.251 0.000 2.569 290 V HA 0.592 5.359 4.120 1.078 0.000 0.301 290 V C -0.279 175.911 176.094 0.160 0.000 1.044 290 V CA -0.983 61.471 62.300 0.257 0.000 0.874 290 V CB 1.785 33.793 31.823 0.309 0.000 1.002 290 V HN 0.662 nan 8.190 nan 0.000 0.424 291 A N 2.793 125.650 122.820 0.062 0.000 2.273 291 A HA 0.755 5.722 4.320 1.078 0.000 0.315 291 A C 0.057 177.604 177.584 -0.061 0.000 1.256 291 A CA -0.401 51.584 52.037 -0.086 0.000 0.851 291 A CB 1.128 20.106 19.000 -0.037 0.000 1.172 291 A HN 0.860 nan 8.150 nan 0.000 0.508 292 T N 2.965 117.462 114.554 -0.095 0.000 2.772 292 T HA 0.649 5.645 4.350 1.078 0.000 0.288 292 T C -0.717 173.939 174.700 -0.073 0.000 0.994 292 T CA -0.305 61.760 62.100 -0.058 0.000 0.951 292 T CB -0.318 68.522 68.868 -0.047 0.000 0.933 292 T HN 0.417 nan 8.240 nan 0.000 0.447 293 I N 4.949 125.495 120.570 -0.040 0.000 2.439 293 I HA 0.497 5.314 4.170 1.078 0.000 0.285 293 I C 0.032 176.148 176.117 -0.001 0.000 1.021 293 I CA -0.617 60.663 61.300 -0.035 0.000 1.091 293 I CB 1.962 39.938 38.000 -0.040 0.000 1.242 293 I HN 0.811 nan 8.210 nan 0.000 0.439 294 S N 3.097 118.791 115.700 -0.010 0.000 2.618 294 S HA 0.792 5.909 4.470 1.078 0.000 0.277 294 S C 0.405 175.000 174.600 -0.008 0.000 1.138 294 S CA -0.140 58.060 58.200 0.001 0.000 0.844 294 S CB 1.894 65.095 63.200 0.003 0.000 1.127 294 S HN 1.241 nan 8.310 nan 0.000 0.474 295 G N -0.100 108.697 108.800 -0.005 0.000 2.249 295 G HA2 -0.191 4.416 3.960 1.078 0.000 0.273 295 G HA3 -0.191 4.416 3.960 1.078 0.000 0.273 295 G C -0.432 174.459 174.900 -0.015 0.000 1.036 295 G CA 0.528 45.625 45.100 -0.005 0.000 0.824 295 G HN 1.299 nan 8.290 nan 0.000 0.504 296 L N -0.094 121.109 121.223 -0.033 0.000 2.295 296 L HA 0.794 5.781 4.340 1.078 0.000 0.285 296 L C 0.010 176.835 176.870 -0.076 0.000 1.035 296 L CA -0.931 53.877 54.840 -0.054 0.000 0.806 296 L CB 0.961 42.978 42.059 -0.070 0.000 1.214 296 L HN 0.149 nan 8.230 nan 0.000 0.426 297 K N 6.630 126.996 120.400 -0.057 0.000 2.292 297 K HA 0.660 5.627 4.320 1.078 0.000 0.257 297 K C -1.302 175.275 176.600 -0.038 0.000 0.940 297 K CA -0.476 55.785 56.287 -0.043 0.000 0.811 297 K CB 2.082 34.577 32.500 -0.009 0.000 1.120 297 K HN 0.548 nan 8.250 nan 0.000 0.428 298 I N 2.293 122.855 120.570 -0.013 0.000 2.499 298 I HA 0.204 5.021 4.170 1.078 0.000 0.288 298 I C -0.249 175.933 176.117 0.109 0.000 1.048 298 I CA -1.021 60.306 61.300 0.046 0.000 1.062 298 I CB 2.007 40.055 38.000 0.079 0.000 1.238 298 I HN 0.493 nan 8.210 nan 0.000 0.426 299 K N 6.512 126.961 120.400 0.082 0.000 2.491 299 K HA -0.048 4.919 4.320 1.078 0.000 0.279 299 K C 0.203 176.863 176.600 0.100 0.000 1.026 299 K CA 0.430 56.764 56.287 0.079 0.000 1.070 299 K CB 0.197 32.734 32.500 0.062 0.000 0.887 299 K HN 0.687 nan 8.250 nan 0.000 0.481 300 N N 2.214 120.968 118.700 0.090 0.000 2.721 300 N HA -0.294 5.093 4.740 1.078 0.000 0.249 300 N C -0.848 174.719 175.510 0.096 0.000 1.072 300 N CA 0.932 54.027 53.050 0.076 0.000 0.710 300 N CB -1.730 36.784 38.487 0.045 0.000 0.993 300 N HN 0.567 nan 8.380 nan 0.000 0.547 301 Y N 1.195 121.514 120.300 0.032 0.000 2.610 301 Y HA 0.177 5.374 4.550 1.078 0.000 0.332 301 Y C 0.582 176.508 175.900 0.043 0.000 1.201 301 Y CA 0.544 58.671 58.100 0.044 0.000 1.465 301 Y CB 0.561 39.053 38.460 0.054 0.000 1.283 301 Y HN 0.014 nan 8.280 nan 0.000 0.563 302 K N 4.962 124.832 120.400 -0.883 0.000 2.546 302 K HA 0.137 5.104 4.320 1.078 0.000 0.264 302 K C -1.252 174.870 176.600 -0.795 0.000 0.937 302 K CA -1.050 54.831 56.287 -0.677 0.000 0.833 302 K CB 1.881 34.219 32.500 -0.271 0.000 1.378 302 K HN 0.792 nan 8.250 nan 0.000 0.432 303 E N 0.633 120.552 120.200 -0.468 0.000 2.900 303 E HA -0.110 4.887 4.350 1.078 0.000 0.259 303 E C 0.641 177.205 176.600 -0.060 0.000 0.918 303 E CA 0.939 57.246 56.400 -0.155 0.000 0.960 303 E CB -0.279 29.386 29.700 -0.058 0.000 0.908 303 E HN 0.803 nan 8.360 nan 0.000 0.511 304 G N 3.672 112.529 108.800 0.095 0.000 2.205 304 G HA2 -0.358 4.249 3.960 1.078 0.000 0.269 304 G HA3 -0.358 4.249 3.960 1.078 0.000 0.269 304 G C 0.062 174.983 174.900 0.034 0.000 0.977 304 G CA 0.843 45.996 45.100 0.087 0.000 0.652 304 G HN 0.546 nan 8.290 nan 0.000 0.539 305 K N 0.993 121.374 120.400 -0.032 0.000 2.687 305 K HA 0.325 5.292 4.320 1.078 0.000 0.197 305 K C -2.654 173.968 176.600 0.036 0.000 1.049 305 K CA -1.426 54.850 56.287 -0.018 0.000 1.030 305 K CB 2.813 35.276 32.500 -0.061 0.000 1.261 305 K HN 0.242 nan 8.250 nan 0.000 0.565 306 P HA 0.409 nan 4.420 nan 0.000 0.284 306 P C -2.849 174.557 177.300 0.177 0.000 1.287 306 P CA -2.289 60.891 63.100 0.132 0.000 0.824 306 P CB 0.865 32.637 31.700 0.120 0.000 1.180 307 P HA 0.064 nan 4.420 nan 0.000 0.271 307 P C 0.777 178.104 177.300 0.046 0.000 1.216 307 P CA 0.006 63.151 63.100 0.075 0.000 0.776 307 P CB 0.522 32.234 31.700 0.020 0.000 0.881 308 V N 1.733 121.613 119.914 -0.056 0.000 2.365 308 V HA -0.020 4.747 4.120 1.078 0.000 0.232 308 V C 0.955 176.965 176.094 -0.140 0.000 1.065 308 V CA 1.095 63.325 62.300 -0.117 0.000 1.054 308 V CB -0.140 31.545 31.823 -0.229 0.000 0.685 308 V HN 0.558 nan 8.190 nan 0.000 0.480 309 c N 1.870 120.293 118.600 -0.293 0.000 2.273 309 c HA 0.540 5.756 4.570 1.078 0.000 0.328 309 c C -0.135 173.872 174.090 -0.139 0.000 1.275 309 c CA -0.579 55.652 56.329 -0.163 0.000 1.704 309 c CB -1.183 41.208 42.510 -0.199 0.000 2.326 309 c HN 0.611 nan 8.230 nan 0.000 0.517 310 E N 3.583 123.786 120.200 0.004 0.000 2.212 310 E HA 0.354 5.351 4.350 1.078 0.000 0.268 310 E C -0.899 175.727 176.600 0.043 0.000 0.902 310 E CA -0.399 55.979 56.400 -0.038 0.000 0.779 310 E CB 1.832 31.488 29.700 -0.073 0.000 1.172 310 E HN 0.667 nan 8.360 nan 0.000 0.409 311 E N 2.403 122.571 120.200 -0.054 0.000 2.197 311 E HA 0.399 5.396 4.350 1.078 0.000 0.281 311 E C -0.908 175.645 176.600 -0.078 0.000 0.995 311 E CA -0.259 56.197 56.400 0.092 0.000 0.808 311 E CB 1.184 30.975 29.700 0.152 0.000 1.093 311 E HN 0.262 nan 8.360 nan 0.000 0.394 312 F N 0.905 120.856 119.950 0.002 0.000 2.661 312 F HA 0.397 5.573 4.527 1.081 0.000 0.347 312 F C 0.265 175.890 175.800 -0.291 0.000 1.086 312 F CA -1.065 56.773 58.000 -0.271 0.000 1.016 312 F CB 1.491 40.361 39.000 -0.216 0.000 1.368 312 F HN 0.126 nan 8.300 nan 0.000 0.505 313 K N 0.743 120.992 120.400 -0.253 0.000 2.265 313 K HA 0.556 5.523 4.320 1.078 0.000 0.267 313 K C -0.385 176.091 176.600 -0.206 0.000 0.994 313 K CA -0.394 55.773 56.287 -0.201 0.000 0.860 313 K CB 1.135 33.492 32.500 -0.238 0.000 1.099 313 K HN 0.809 nan 8.250 nan 0.000 0.448 314 G N 2.272 110.837 108.800 -0.392 0.000 2.420 314 G HA2 0.478 5.085 3.960 1.078 0.000 0.284 314 G HA3 0.478 5.085 3.960 1.078 0.000 0.284 314 G C -0.519 174.200 174.900 -0.302 0.000 1.177 314 G CA -0.526 44.343 45.100 -0.385 0.000 0.841 314 G HN 0.502 nan 8.290 nan 0.000 0.527 315 V N -0.647 119.257 119.914 -0.017 0.000 3.130 315 V HA 0.776 5.543 4.120 1.078 0.000 0.310 315 V C -0.243 175.927 176.094 0.127 0.000 1.158 315 V CA -1.125 61.211 62.300 0.059 0.000 1.029 315 V CB 1.568 33.389 31.823 -0.004 0.000 1.057 315 V HN 0.562 nan 8.190 nan 0.000 0.436 316 V N 1.723 121.699 119.914 0.103 0.000 2.567 316 V HA 0.390 5.157 4.120 1.078 0.000 0.289 316 V C 0.520 176.625 176.094 0.019 0.000 1.049 316 V CA -0.590 61.743 62.300 0.055 0.000 0.969 316 V CB 1.330 33.176 31.823 0.039 0.000 0.995 316 V HN 1.032 nan 8.190 nan 0.000 0.471 317 K N 3.412 123.812 120.400 -0.001 0.000 2.473 317 K HA 0.230 5.197 4.320 1.078 0.000 0.277 317 K C 1.140 177.735 176.600 -0.008 0.000 1.052 317 K CA 1.471 57.751 56.287 -0.012 0.000 1.114 317 K CB -0.385 32.103 32.500 -0.020 0.000 0.869 317 K HN 1.040 nan 8.250 nan 0.000 0.481 318 G N 3.432 112.226 108.800 -0.010 0.000 2.299 318 G HA2 -0.324 4.283 3.960 1.078 0.000 0.237 318 G HA3 -0.324 4.283 3.960 1.078 0.000 0.237 318 G C 0.363 175.260 174.900 -0.004 0.000 1.027 318 G CA 0.360 45.455 45.100 -0.008 0.000 0.619 318 G HN 0.641 nan 8.290 nan 0.000 0.513 319 Q N 1.122 120.923 119.800 0.001 0.000 2.294 319 Q HA 0.484 5.471 4.340 1.078 0.000 0.256 319 Q C 1.001 177.003 176.000 0.002 0.000 0.907 319 Q CA 0.449 56.256 55.803 0.006 0.000 0.954 319 Q CB 0.240 28.988 28.738 0.016 0.000 1.102 319 Q HN 1.505 nan 8.270 nan 0.000 0.429 320 G N 0.441 109.237 108.800 -0.006 0.000 2.316 320 G HA2 -0.065 4.542 3.960 1.078 0.000 0.349 320 G HA3 -0.065 4.542 3.960 1.078 0.000 0.349 320 G C -0.981 173.907 174.900 -0.020 0.000 1.274 320 G CA -0.450 44.642 45.100 -0.012 0.000 1.018 320 G HN 0.299 nan 8.290 nan 0.000 0.486 321 S N -1.546 114.137 115.700 -0.028 0.000 2.599 321 S HA 0.829 5.946 4.470 1.078 0.000 0.294 321 S C 0.013 174.585 174.600 -0.048 0.000 1.094 321 S CA 0.459 58.638 58.200 -0.035 0.000 0.931 321 S CB 1.729 64.911 63.200 -0.031 0.000 1.093 321 S HN 2.187 nan 8.310 nan 0.000 0.488 322 T N -0.575 113.947 114.554 -0.052 0.000 2.794 322 T HA 0.474 5.471 4.350 1.078 0.000 0.296 322 T C -0.187 174.500 174.700 -0.022 0.000 0.949 322 T CA -0.639 61.429 62.100 -0.053 0.000 1.101 322 T CB 0.176 68.998 68.868 -0.076 0.000 0.905 322 T HN 0.862 nan 8.240 nan 0.000 0.516 323 E N 2.705 122.849 120.200 -0.093 0.000 2.191 323 E HA 0.402 5.399 4.350 1.078 0.000 0.274 323 E C -0.617 175.795 176.600 -0.313 0.000 0.948 323 E CA -1.223 55.079 56.400 -0.164 0.000 0.802 323 E CB 1.435 31.009 29.700 -0.211 0.000 1.137 323 E HN 0.656 nan 8.360 nan 0.000 0.397 324 K N 3.336 123.534 120.400 -0.337 0.000 2.201 324 K HA 0.130 5.097 4.320 1.078 0.000 0.278 324 K C -0.553 175.723 176.600 -0.541 0.000 1.027 324 K CA -0.372 55.475 56.287 -0.734 0.000 0.909 324 K CB 0.567 32.699 32.500 -0.614 0.000 1.062 324 K HN 0.704 nan 8.250 nan 0.000 0.465 325 Y N 2.281 122.335 120.300 -0.409 0.000 2.347 325 Y HA 0.161 5.359 4.550 1.079 0.000 0.294 325 Y C 1.277 177.045 175.900 -0.220 0.000 1.117 325 Y CA 0.422 58.380 58.100 -0.237 0.000 1.184 325 Y CB 0.892 39.243 38.460 -0.181 0.000 1.047 325 Y HN 0.902 nan 8.280 nan 0.000 0.546 326 G N 0.379 109.089 108.800 -0.150 0.000 2.361 326 G HA2 -0.102 4.505 3.960 1.078 0.000 0.331 326 G HA3 -0.102 4.505 3.960 1.078 0.000 0.331 326 G C -1.648 173.175 174.900 -0.128 0.000 1.324 326 G CA -0.986 44.037 45.100 -0.128 0.000 0.984 326 G HN 0.036 nan 8.290 nan 0.000 0.586 327 E N 0.142 120.281 120.200 -0.101 0.000 2.354 327 E HA 0.523 5.520 4.350 1.078 0.000 0.269 327 E C -0.374 176.132 176.600 -0.156 0.000 1.036 327 E CA -0.230 56.080 56.400 -0.150 0.000 0.876 327 E CB 0.445 30.072 29.700 -0.121 0.000 1.009 327 E HN 0.328 nan 8.360 nan 0.000 0.416 328 K N 3.627 123.858 120.400 -0.281 0.000 2.477 328 K HA 0.372 5.339 4.320 1.078 0.000 0.255 328 K C -1.502 174.879 176.600 -0.364 0.000 0.952 328 K CA -0.636 55.541 56.287 -0.184 0.000 0.826 328 K CB 1.304 33.762 32.500 -0.070 0.000 1.331 328 K HN 0.522 nan 8.250 nan 0.000 0.437 329 W N 0.297 121.615 121.300 0.031 0.000 2.883 329 W HA 0.186 5.494 4.660 1.079 0.000 0.335 329 W C -0.118 176.414 176.519 0.022 0.000 1.083 329 W CA -0.299 57.064 57.345 0.031 0.000 1.233 329 W CB 1.184 30.663 29.460 0.032 0.000 1.412 329 W HN 0.663 nan 8.180 nan 0.000 0.490 330 D N 1.800 122.356 120.400 0.260 0.000 2.697 330 D HA -0.175 5.112 4.640 1.078 0.000 0.238 330 D C 0.060 176.420 176.300 0.100 0.000 1.152 330 D CA 1.694 55.785 54.000 0.153 0.000 0.666 330 D CB -0.583 40.300 40.800 0.138 0.000 1.037 330 D HN 0.382 nan 8.370 nan 0.000 0.423 331 T N -5.122 109.478 114.554 0.078 0.000 2.938 331 T HA 0.539 5.536 4.350 1.078 0.000 0.285 331 T C 1.634 176.361 174.700 0.045 0.000 1.028 331 T CA 0.050 62.181 62.100 0.051 0.000 1.005 331 T CB 1.423 70.311 68.868 0.034 0.000 1.157 331 T HN -0.123 nan 8.240 nan 0.000 0.550 332 T N 1.253 115.830 114.554 0.038 0.000 2.803 332 T HA -0.085 4.912 4.350 1.078 0.000 0.269 332 T C 1.550 176.288 174.700 0.063 0.000 1.052 332 T CA 1.346 63.473 62.100 0.045 0.000 1.136 332 T CB -0.348 68.542 68.868 0.038 0.000 0.864 332 T HN 0.628 nan 8.240 nan 0.000 0.467 333 N N -0.496 118.242 118.700 0.063 0.000 2.368 333 N HA 0.086 5.473 4.740 1.078 0.000 0.178 333 N C -0.119 175.440 175.510 0.082 0.000 1.076 333 N CA 0.198 53.301 53.050 0.089 0.000 0.889 333 N CB 0.439 38.983 38.487 0.095 0.000 1.040 333 N HN 0.269 nan 8.380 nan 0.000 0.463 334 c N 2.935 121.566 118.600 0.052 0.000 2.439 334 c HA 0.294 5.511 4.570 1.078 0.000 0.298 334 c C 0.252 174.361 174.090 0.032 0.000 1.094 334 c CA -0.975 55.368 56.329 0.023 0.000 1.609 334 c CB -0.432 42.062 42.510 -0.027 0.000 1.723 334 c HN 0.011 nan 8.230 nan 0.000 0.423 335 K N 2.142 122.563 120.400 0.035 0.000 2.187 335 K HA 0.324 5.291 4.320 1.078 0.000 0.242 335 K C -0.439 176.193 176.600 0.053 0.000 1.179 335 K CA 0.212 56.526 56.287 0.045 0.000 1.097 335 K CB 0.604 33.122 32.500 0.029 0.000 1.634 335 K HN 0.463 nan 8.250 nan 0.000 0.335 336 V N 0.454 120.430 119.914 0.103 0.000 2.655 336 V HA 0.321 5.088 4.120 1.078 0.000 0.301 336 V C -0.826 175.490 176.094 0.369 0.000 1.082 336 V CA -0.489 61.911 62.300 0.167 0.000 0.899 336 V CB 2.147 34.027 31.823 0.096 0.000 1.014 336 V HN 0.495 nan 8.190 nan 0.000 0.429 337 S N 5.465 121.331 115.700 0.276 0.000 2.654 337 S HA 0.493 5.610 4.470 1.078 0.000 0.283 337 S C 1.012 175.703 174.600 0.153 0.000 1.180 337 S CA -0.749 57.578 58.200 0.211 0.000 1.021 337 S CB 1.636 64.882 63.200 0.077 0.000 1.018 337 S HN 0.845 nan 8.310 nan 0.000 0.532 338 R N 1.050 121.423 120.500 -0.211 0.000 2.241 338 R HA -0.089 4.898 4.340 1.078 0.000 0.224 338 R C 2.128 178.364 176.300 -0.106 0.000 1.101 338 R CA 1.288 57.148 56.100 -0.400 0.000 0.995 338 R CB -0.410 29.513 30.300 -0.629 0.000 0.870 338 R HN 0.723 nan 8.270 nan 0.000 0.463 339 S N -0.412 115.258 115.700 -0.049 0.000 2.428 339 S HA -0.046 5.071 4.470 1.078 0.000 0.230 339 S C 1.983 176.587 174.600 0.007 0.000 1.014 339 S CA 0.832 59.022 58.200 -0.017 0.000 0.957 339 S CB -0.054 63.140 63.200 -0.011 0.000 0.784 339 S HN 0.423 nan 8.310 nan 0.000 0.499 340 G N 0.666 109.490 108.800 0.039 0.000 2.920 340 G HA2 0.368 4.975 3.960 1.078 0.000 0.208 340 G HA3 0.368 4.975 3.960 1.078 0.000 0.208 340 G C 0.114 175.019 174.900 0.008 0.000 1.159 340 G CA 0.204 45.326 45.100 0.037 0.000 0.784 340 G HN 0.451 nan 8.290 nan 0.000 0.535 341 V N 0.595 120.500 119.914 -0.015 0.000 2.656 341 V HA 0.727 5.494 4.120 1.078 0.000 0.307 341 V C -0.339 175.656 176.094 -0.165 0.000 1.051 341 V CA -0.651 61.555 62.300 -0.156 0.000 0.893 341 V CB 1.681 33.335 31.823 -0.282 0.000 0.999 341 V HN 0.344 nan 8.190 nan 0.000 0.426 342 S N 2.201 117.797 115.700 -0.172 0.000 2.596 342 S HA 0.617 5.734 4.470 1.078 0.000 0.270 342 S C -1.003 173.617 174.600 0.034 0.000 1.155 342 S CA -1.024 57.167 58.200 -0.016 0.000 0.827 342 S CB 1.984 65.192 63.200 0.013 0.000 1.130 342 S HN 0.766 nan 8.310 nan 0.000 0.467 343 K N 0.952 121.439 120.400 0.146 0.000 2.350 343 K HA 0.326 5.293 4.320 1.078 0.000 0.279 343 K C 0.005 176.653 176.600 0.080 0.000 1.027 343 K CA -0.681 55.698 56.287 0.153 0.000 0.969 343 K CB 0.411 33.002 32.500 0.151 0.000 0.954 343 K HN 0.595 nan 8.250 nan 0.000 0.474 344 L N 0.000 121.264 121.223 0.069 0.000 2.949 344 L HA 0.000 4.987 4.340 1.078 0.000 0.249 344 L CA 0.000 54.866 54.840 0.043 0.000 0.813 344 L CB 0.000 42.082 42.059 0.038 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502