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 3lm7_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKLTPNY YRDRVCLNVL AGSKDNARAI YQAAEGHVLV GVLSKNYPDV DATA SEQUENCE DSAVKDXREY AALIDNALSV GLGAGDPRQS VXVSQISQQV QPQHVNQVFT DATA SEQUENCE GVGASRALLG QHDTVVNGLI SPTGKVGYVK ISTGPLSSQQ KDAIVPVTTA DATA SEQUENCE IAXLKDXGGS SVKFFPXNGL DSIDEYRFVA EACAATGFWL EPTGGIDLDN DATA SEQUENCE FEQIVQIALD AGVTKVIPHI YSSIIDSKTG NTRPEDVKTL LDIVKKIVQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 -1 N N 1.962 120.663 118.700 0.000 0.000 2.727 -1 N HA -0.022 4.722 4.740 0.007 0.000 0.249 -1 N C 0.007 175.518 175.510 0.001 0.000 1.048 -1 N CA 1.224 54.273 53.050 -0.001 0.000 0.714 -1 N CB -1.641 36.843 38.487 -0.005 0.000 0.959 -1 N HN 1.495 nan 8.380 nan 0.000 0.544 3 L N 2.060 123.304 121.223 0.035 0.000 2.693 3 L HA 0.183 4.527 4.340 0.007 0.000 0.235 3 L C 0.450 177.353 176.870 0.056 0.000 1.127 3 L CA 0.060 54.923 54.840 0.039 0.000 0.914 3 L CB 0.847 42.933 42.059 0.044 0.000 1.193 3 L HN 0.748 nan 8.230 nan 0.000 0.502 4 T N -3.066 111.524 114.554 0.059 0.000 2.888 4 T HA 0.534 4.888 4.350 0.007 0.000 0.284 4 T C -2.733 171.946 174.700 -0.036 0.000 1.017 4 T CA -2.338 59.804 62.100 0.070 0.000 1.022 4 T CB 2.024 70.976 68.868 0.140 0.000 1.013 4 T HN -0.286 nan 8.240 nan 0.000 0.465 5 P HA 0.168 nan 4.420 nan 0.000 0.268 5 P C -0.319 176.716 177.300 -0.443 0.000 1.208 5 P CA -0.348 62.501 63.100 -0.419 0.000 0.777 5 P CB 0.288 31.476 31.700 -0.853 0.000 0.875 6 N N 1.921 120.475 118.700 -0.242 0.000 2.968 6 N HA 0.062 4.806 4.740 0.007 0.000 0.271 6 N C -1.006 174.540 175.510 0.060 0.000 1.174 6 N CA -0.123 52.899 53.050 -0.046 0.000 1.096 6 N CB -1.010 37.481 38.487 0.006 0.000 1.403 6 N HN 0.217 nan 8.380 nan 0.000 0.522 7 Y N 1.416 121.775 120.300 0.098 0.000 2.497 7 Y HA 0.045 4.599 4.550 0.007 0.000 0.334 7 Y C 0.455 176.390 175.900 0.058 0.000 1.199 7 Y CA -0.221 57.913 58.100 0.057 0.000 1.425 7 Y CB 0.219 38.636 38.460 -0.071 0.000 1.291 7 Y HN 0.326 nan 8.280 nan 0.000 0.562 8 Y N 4.010 124.274 120.300 -0.060 0.000 2.402 8 Y HA 0.169 4.723 4.550 0.006 0.000 0.333 8 Y C 0.717 176.517 175.900 -0.167 0.000 1.076 8 Y CA -1.054 56.776 58.100 -0.450 0.000 1.299 8 Y CB 0.238 38.350 38.460 -0.579 0.000 1.197 8 Y HN 0.715 nan 8.280 nan 0.000 0.517 9 R N 4.634 124.705 120.500 -0.716 0.000 3.484 9 R HA -0.332 4.012 4.340 0.007 0.000 0.260 9 R C -0.319 175.846 176.300 -0.225 0.000 1.053 9 R CA 1.132 56.941 56.100 -0.485 0.000 0.703 9 R CB -1.472 28.478 30.300 -0.583 0.000 1.089 9 R HN 0.985 nan 8.270 nan 0.000 0.459 10 D N -1.663 118.663 120.400 -0.124 0.000 3.012 10 D HA -0.223 4.421 4.640 0.007 0.000 0.222 10 D C 0.858 176.995 176.300 -0.272 0.000 1.167 10 D CA 1.448 55.364 54.000 -0.139 0.000 0.854 10 D CB -0.090 40.621 40.800 -0.149 0.000 1.107 10 D HN 0.450 nan 8.370 nan 0.000 0.421 11 R N -1.095 119.307 120.500 -0.164 0.000 2.302 11 R HA 0.240 4.584 4.340 0.007 0.000 0.187 11 R C 0.502 176.742 176.300 -0.100 0.000 0.904 11 R CA 0.514 56.499 56.100 -0.191 0.000 1.105 11 R CB 0.842 31.088 30.300 -0.090 0.000 1.239 11 R HN 0.045 nan 8.270 nan 0.000 0.620 12 V N 0.784 120.763 119.914 0.109 0.000 2.638 12 V HA 0.384 4.508 4.120 0.007 0.000 0.306 12 V C -0.894 175.359 176.094 0.264 0.000 1.052 12 V CA -1.074 61.333 62.300 0.178 0.000 0.885 12 V CB 2.519 34.419 31.823 0.128 0.000 0.999 12 V HN 0.281 nan 8.190 nan 0.000 0.424 13 C N 6.353 125.796 119.300 0.239 0.000 2.482 13 C HA 0.692 5.156 4.460 0.007 0.000 0.317 13 C C -0.210 174.807 174.990 0.044 0.000 1.197 13 C CA -0.625 58.449 59.018 0.092 0.000 1.432 13 C CB 0.302 27.943 27.740 -0.164 0.000 2.062 13 C HN 0.899 nan 8.230 nan 0.000 0.471 14 L N 4.411 125.655 121.223 0.034 0.000 2.464 14 L HA 0.378 4.722 4.340 0.007 0.000 0.264 14 L C 0.294 177.094 176.870 -0.116 0.000 1.199 14 L CA 0.234 55.074 54.840 -0.000 0.000 0.818 14 L CB 0.476 42.525 42.059 -0.016 0.000 1.102 14 L HN 0.777 nan 8.230 nan 0.000 0.473 15 N N 0.820 119.404 118.700 -0.195 0.000 2.410 15 N HA 0.598 5.342 4.740 0.007 0.000 0.287 15 N C -1.334 174.099 175.510 -0.130 0.000 1.044 15 N CA -0.593 52.279 53.050 -0.297 0.000 0.881 15 N CB 1.741 39.767 38.487 -0.768 0.000 1.405 15 N HN 0.403 nan 8.380 nan 0.000 0.490 16 V N 0.707 120.621 119.914 0.000 0.000 3.159 16 V HA 0.622 4.746 4.120 0.007 0.000 0.308 16 V C -0.745 175.419 176.094 0.116 0.000 1.190 16 V CA -1.015 61.360 62.300 0.126 0.000 1.037 16 V CB 1.608 33.459 31.823 0.047 0.000 1.060 16 V HN 0.423 nan 8.190 nan 0.000 0.437 17 L N 2.079 123.373 121.223 0.118 0.000 2.379 17 L HA 0.840 5.184 4.340 0.007 0.000 0.269 17 L C 0.620 177.489 176.870 -0.002 0.000 1.084 17 L CA -0.355 54.481 54.840 -0.007 0.000 0.802 17 L CB 1.546 43.544 42.059 -0.101 0.000 1.175 17 L HN 1.015 nan 8.230 nan 0.000 0.448 18 A N 0.865 123.667 122.820 -0.030 0.000 2.305 18 A HA 0.580 4.904 4.320 0.007 0.000 0.322 18 A C 0.764 178.368 177.584 0.034 0.000 1.187 18 A CA -0.075 51.980 52.037 0.029 0.000 0.825 18 A CB 1.176 20.227 19.000 0.085 0.000 1.164 18 A HN 0.908 nan 8.150 nan 0.000 0.498 19 G N 0.302 109.138 108.800 0.059 0.000 2.986 19 G HA2 0.400 4.364 3.960 0.007 0.000 0.213 19 G HA3 0.400 4.364 3.960 0.007 0.000 0.213 19 G C 0.437 175.391 174.900 0.090 0.000 1.156 19 G CA 0.913 46.042 45.100 0.049 0.000 0.763 19 G HN 1.658 nan 8.290 nan 0.000 0.547 20 S N -2.003 113.789 115.700 0.153 0.000 2.615 20 S HA 0.350 4.824 4.470 0.007 0.000 0.268 20 S C 0.305 175.001 174.600 0.159 0.000 1.146 20 S CA -0.669 57.618 58.200 0.145 0.000 0.818 20 S CB 1.286 64.518 63.200 0.053 0.000 1.111 20 S HN -0.041 nan 8.310 nan 0.000 0.465 21 K N 0.331 120.681 120.400 -0.083 0.000 2.057 21 K HA -0.067 4.256 4.320 0.007 0.000 0.207 21 K C 0.994 177.545 176.600 -0.081 0.000 1.049 21 K CA 1.885 58.006 56.287 -0.278 0.000 0.931 21 K CB -0.325 31.911 32.500 -0.440 0.000 0.714 21 K HN 0.534 nan 8.250 nan 0.000 0.440 22 D N 0.364 120.737 120.400 -0.045 0.000 2.144 22 D HA -0.178 4.466 4.640 0.007 0.000 0.199 22 D C 1.572 177.886 176.300 0.023 0.000 0.984 22 D CA 0.929 54.921 54.000 -0.013 0.000 0.834 22 D CB -0.331 40.463 40.800 -0.010 0.000 0.955 22 D HN 0.287 nan 8.370 nan 0.000 0.465 23 N N 0.435 119.163 118.700 0.045 0.000 2.142 23 N HA -0.151 4.593 4.740 0.007 0.000 0.186 23 N C 1.820 177.382 175.510 0.087 0.000 1.023 23 N CA 1.076 54.163 53.050 0.062 0.000 0.852 23 N CB 0.124 38.651 38.487 0.067 0.000 0.998 23 N HN 0.025 nan 8.380 nan 0.000 0.424 24 A N 1.830 124.732 122.820 0.136 0.000 1.883 24 A HA -0.206 4.118 4.320 0.007 0.000 0.217 24 A C 2.241 179.894 177.584 0.116 0.000 1.186 24 A CA 1.330 53.461 52.037 0.156 0.000 0.624 24 A CB -0.825 18.353 19.000 0.298 0.000 0.822 24 A HN 0.383 nan 8.150 nan 0.000 0.444 25 R N -0.562 119.985 120.500 0.078 0.000 2.083 25 R HA -0.148 4.196 4.340 0.007 0.000 0.237 25 R C 2.342 178.705 176.300 0.106 0.000 1.137 25 R CA 1.547 57.697 56.100 0.083 0.000 0.951 25 R CB -0.415 29.907 30.300 0.035 0.000 0.851 25 R HN 0.477 nan 8.270 nan 0.000 0.434 26 A N 0.822 123.683 122.820 0.069 0.000 1.902 26 A HA -0.130 4.194 4.320 0.007 0.000 0.217 26 A C 2.140 179.755 177.584 0.052 0.000 1.181 26 A CA 1.319 53.385 52.037 0.048 0.000 0.623 26 A CB -0.442 18.577 19.000 0.031 0.000 0.818 26 A HN 0.347 nan 8.150 nan 0.000 0.443 27 I N -2.162 118.451 120.570 0.070 0.000 2.179 27 I HA -0.264 3.910 4.170 0.007 0.000 0.242 27 I C 2.463 178.629 176.117 0.081 0.000 1.088 27 I CA 1.738 63.075 61.300 0.061 0.000 1.357 27 I CB -0.410 37.634 38.000 0.072 0.000 1.051 27 I HN 0.500 nan 8.210 nan 0.000 0.409 28 Y N 1.411 121.701 120.300 -0.017 0.000 2.181 28 Y HA -0.326 4.229 4.550 0.008 0.000 0.288 28 Y C 2.720 178.595 175.900 -0.042 0.000 1.146 28 Y CA 2.013 60.094 58.100 -0.032 0.000 1.164 28 Y CB -0.407 38.040 38.460 -0.022 0.000 0.982 28 Y HN 0.189 nan 8.280 nan 0.000 0.515 29 Q N -0.256 119.551 119.800 0.012 0.000 2.020 29 Q HA -0.209 4.135 4.340 0.007 0.000 0.202 29 Q C 2.352 178.290 176.000 -0.104 0.000 0.982 29 Q CA 1.854 57.614 55.803 -0.072 0.000 0.838 29 Q CB -0.413 28.324 28.738 -0.003 0.000 0.899 29 Q HN 0.538 nan 8.270 nan 0.000 0.423 30 A N 0.393 123.178 122.820 -0.060 0.000 1.969 30 A HA -0.020 4.304 4.320 0.007 0.000 0.218 30 A C 2.099 179.633 177.584 -0.083 0.000 1.169 30 A CA 1.455 53.456 52.037 -0.060 0.000 0.635 30 A CB -0.665 18.311 19.000 -0.040 0.000 0.810 30 A HN 0.528 nan 8.150 nan 0.000 0.445 31 A N -1.106 121.652 122.820 -0.105 0.000 2.238 31 A HA 0.261 4.585 4.320 0.007 0.000 0.208 31 A C 0.672 178.163 177.584 -0.154 0.000 1.177 31 A CA 0.795 52.769 52.037 -0.105 0.000 0.804 31 A CB -0.517 18.432 19.000 -0.086 0.000 0.823 31 A HN 0.581 nan 8.150 nan 0.000 0.482 32 E N -2.649 117.411 120.200 -0.234 0.000 2.476 32 E HA -0.264 4.090 4.350 0.007 0.000 0.251 32 E C 0.925 177.155 176.600 -0.617 0.000 1.130 32 E CA 0.431 56.649 56.400 -0.304 0.000 0.736 32 E CB -2.035 27.603 29.700 -0.103 0.000 1.298 32 E HN 1.475 nan 8.360 nan 0.000 0.400 33 G N 0.204 108.510 108.800 -0.824 0.000 2.212 33 G HA2 -0.360 3.603 3.960 0.007 0.000 0.266 33 G HA3 -0.360 3.603 3.960 0.007 0.000 0.266 33 G C 0.152 174.745 174.900 -0.512 0.000 0.978 33 G CA 0.575 45.059 45.100 -1.027 0.000 0.632 33 G HN 0.530 nan 8.290 nan 0.000 0.537 34 H N -0.132 118.852 119.070 -0.142 0.000 2.768 34 H HA 0.555 5.115 4.556 0.007 0.000 0.228 34 H C 0.061 175.359 175.328 -0.050 0.000 1.812 34 H CA 0.770 56.791 56.048 -0.045 0.000 1.273 34 H CB -0.066 29.714 29.762 0.029 0.000 1.631 34 H HN 0.377 nan 8.280 nan 0.000 0.526 35 V N 1.697 121.624 119.914 0.022 0.000 3.077 35 V HA 0.326 4.450 4.120 0.007 0.000 0.299 35 V C -1.506 174.595 176.094 0.012 0.000 1.276 35 V CA -0.856 61.452 62.300 0.012 0.000 0.993 35 V CB 3.046 34.886 31.823 0.029 0.000 1.076 35 V HN 0.301 nan 8.190 nan 0.000 0.434 36 L N 5.421 126.604 121.223 -0.066 0.000 2.313 36 L HA 0.653 4.997 4.340 0.007 0.000 0.283 36 L C -0.671 176.159 176.870 -0.066 0.000 1.013 36 L CA -0.871 53.915 54.840 -0.089 0.000 0.816 36 L CB 1.946 43.874 42.059 -0.220 0.000 1.236 36 L HN 0.411 nan 8.230 nan 0.000 0.419 37 V N 2.445 122.338 119.914 -0.034 0.000 2.364 37 V HA 0.396 4.520 4.120 0.007 0.000 0.272 37 V C 0.788 176.840 176.094 -0.070 0.000 1.036 37 V CA -0.521 61.760 62.300 -0.031 0.000 0.880 37 V CB 1.286 33.106 31.823 -0.004 0.000 0.991 37 V HN 0.863 nan 8.190 nan 0.000 0.460 38 G N 4.245 113.009 108.800 -0.059 0.000 2.380 38 G HA2 0.496 4.460 3.960 0.007 0.000 0.262 38 G HA3 0.496 4.460 3.960 0.007 0.000 0.262 38 G C -0.684 174.120 174.900 -0.159 0.000 1.243 38 G CA -0.123 44.934 45.100 -0.071 0.000 0.865 38 G HN 0.557 nan 8.290 nan 0.000 0.513 39 V N 3.537 123.346 119.914 -0.176 0.000 2.656 39 V HA 0.432 4.556 4.120 0.007 0.000 0.307 39 V C 0.013 176.067 176.094 -0.067 0.000 1.051 39 V CA -0.706 61.462 62.300 -0.219 0.000 0.893 39 V CB 1.782 33.360 31.823 -0.408 0.000 0.999 39 V HN 0.625 nan 8.190 nan 0.000 0.426 40 L N 3.219 124.436 121.223 -0.010 0.000 2.295 40 L HA 0.390 4.734 4.340 0.007 0.000 0.285 40 L C 1.602 178.552 176.870 0.134 0.000 1.035 40 L CA -0.352 54.498 54.840 0.017 0.000 0.806 40 L CB 1.842 43.872 42.059 -0.048 0.000 1.214 40 L HN 0.852 nan 8.230 nan 0.000 0.426 41 S N 1.211 116.975 115.700 0.108 0.000 2.400 41 S HA -0.217 4.257 4.470 0.007 0.000 0.232 41 S C 1.634 176.337 174.600 0.173 0.000 1.025 41 S CA 1.007 59.304 58.200 0.162 0.000 0.993 41 S CB -0.220 63.020 63.200 0.068 0.000 0.808 41 S HN 0.704 nan 8.310 nan 0.000 0.478 42 K N 1.217 121.657 120.400 0.067 0.000 2.362 42 K HA 0.043 4.367 4.320 0.007 0.000 0.200 42 K C 0.790 177.369 176.600 -0.036 0.000 1.046 42 K CA 0.774 57.072 56.287 0.017 0.000 0.952 42 K CB -0.232 32.261 32.500 -0.012 0.000 0.753 42 K HN 0.295 nan 8.250 nan 0.000 0.466 43 N N 0.036 118.673 118.700 -0.105 0.000 2.449 43 N HA -0.026 4.718 4.740 0.007 0.000 0.191 43 N C -0.902 174.229 175.510 -0.630 0.000 1.161 43 N CA 0.582 53.414 53.050 -0.362 0.000 0.863 43 N CB 0.186 38.398 38.487 -0.458 0.000 0.980 43 N HN 0.115 nan 8.380 nan 0.000 0.458 44 Y N -0.744 119.553 120.300 -0.005 0.000 2.512 44 Y HA 0.349 4.900 4.550 0.002 0.000 0.348 44 Y C -1.523 174.377 175.900 0.000 0.000 0.990 44 Y CA -1.795 56.306 58.100 0.002 0.000 1.033 44 Y CB 1.777 40.239 38.460 0.004 0.000 1.259 44 Y HN -0.160 nan 8.280 nan 0.000 0.461 45 P HA 0.027 nan 4.420 nan 0.000 0.227 45 P C -0.823 176.524 177.300 0.079 0.000 1.161 45 P CA 1.030 64.179 63.100 0.082 0.000 0.788 45 P CB 0.675 32.410 31.700 0.059 0.000 0.822 46 D N -2.997 117.461 120.400 0.096 0.000 2.643 46 D HA 0.139 4.783 4.640 0.007 0.000 0.283 46 D C 0.820 177.143 176.300 0.039 0.000 1.242 46 D CA -0.930 53.104 54.000 0.057 0.000 0.863 46 D CB 0.606 41.428 40.800 0.037 0.000 1.382 46 D HN -0.364 nan 8.370 nan 0.000 0.444 47 V N 0.312 120.233 119.914 0.011 0.000 2.287 47 V HA -0.231 3.893 4.120 0.007 0.000 0.248 47 V C 1.466 177.534 176.094 -0.044 0.000 1.053 47 V CA 2.270 64.559 62.300 -0.019 0.000 1.027 47 V CB -0.654 31.160 31.823 -0.015 0.000 0.646 47 V HN 0.609 nan 8.190 nan 0.000 0.447 48 D N 0.519 120.904 120.400 -0.025 0.000 2.123 48 D HA -0.138 4.506 4.640 0.007 0.000 0.196 48 D C 2.448 178.719 176.300 -0.050 0.000 0.992 48 D CA 1.935 55.916 54.000 -0.032 0.000 0.833 48 D CB -0.289 40.503 40.800 -0.013 0.000 0.954 48 D HN 0.622 nan 8.370 nan 0.000 0.455 49 S N 0.955 116.639 115.700 -0.027 0.000 2.368 49 S HA -0.049 4.425 4.470 0.007 0.000 0.224 49 S C 2.249 176.725 174.600 -0.206 0.000 1.029 49 S CA 1.167 59.359 58.200 -0.014 0.000 0.988 49 S CB -0.386 62.881 63.200 0.112 0.000 0.838 49 S HN 0.253 nan 8.310 nan 0.000 0.462 50 A N 1.852 124.457 122.820 -0.359 0.000 1.883 50 A HA 0.010 4.334 4.320 0.007 0.000 0.217 50 A C 2.445 179.725 177.584 -0.507 0.000 1.186 50 A CA 1.833 53.343 52.037 -0.879 0.000 0.624 50 A CB -1.300 17.412 19.000 -0.480 0.000 0.822 50 A HN 0.435 nan 8.150 nan 0.000 0.444 51 V N 0.069 119.832 119.914 -0.251 0.000 2.255 51 V HA -0.311 3.813 4.120 0.007 0.000 0.247 51 V C 2.532 178.549 176.094 -0.129 0.000 1.051 51 V CA 2.504 64.712 62.300 -0.154 0.000 1.018 51 V CB -0.713 31.055 31.823 -0.092 0.000 0.641 51 V HN 0.636 nan 8.190 nan 0.000 0.445 52 K N -0.253 120.081 120.400 -0.110 0.000 2.020 52 K HA -0.200 4.124 4.320 0.007 0.000 0.212 52 K C 1.085 177.653 176.600 -0.054 0.000 1.050 52 K CA 1.810 58.059 56.287 -0.064 0.000 0.929 52 K CB -0.240 32.236 32.500 -0.039 0.000 0.714 52 K HN 0.536 nan 8.250 nan 0.000 0.443 56 E N 0.365 120.570 120.200 0.008 0.000 2.077 56 E HA -0.169 4.185 4.350 0.007 0.000 0.193 56 E C 1.123 177.693 176.600 -0.051 0.000 0.989 56 E CA 1.532 57.909 56.400 -0.038 0.000 0.800 56 E CB -0.038 29.617 29.700 -0.074 0.000 0.746 56 E HN 0.281 nan 8.360 nan 0.000 0.452 57 Y N 0.860 121.135 120.300 -0.042 0.000 2.165 57 Y HA -0.254 4.299 4.550 0.005 0.000 0.286 57 Y C 2.507 178.354 175.900 -0.088 0.000 1.155 57 Y CA 1.228 59.297 58.100 -0.053 0.000 1.164 57 Y CB -0.370 38.069 38.460 -0.036 0.000 0.978 57 Y HN 0.061 nan 8.280 nan 0.000 0.513 58 A N -0.016 122.855 122.820 0.086 0.000 1.940 58 A HA -0.194 4.130 4.320 0.007 0.000 0.219 58 A C 2.403 179.951 177.584 -0.059 0.000 1.176 58 A CA 1.820 53.851 52.037 -0.010 0.000 0.631 58 A CB -1.256 17.737 19.000 -0.012 0.000 0.814 58 A HN 0.434 nan 8.150 nan 0.000 0.446 59 A N -0.373 122.420 122.820 -0.046 0.000 1.972 59 A HA -0.007 4.317 4.320 0.007 0.000 0.219 59 A C 2.080 179.615 177.584 -0.083 0.000 1.169 59 A CA 1.431 53.433 52.037 -0.058 0.000 0.635 59 A CB -0.528 18.444 19.000 -0.047 0.000 0.810 59 A HN 0.491 nan 8.150 nan 0.000 0.446 60 L N -0.679 120.487 121.223 -0.095 0.000 2.217 60 L HA 0.034 4.378 4.340 0.007 0.000 0.211 60 L C 1.600 178.352 176.870 -0.196 0.000 1.107 60 L CA 1.056 55.830 54.840 -0.110 0.000 0.783 60 L CB -0.247 41.753 42.059 -0.099 0.000 0.919 60 L HN 0.663 nan 8.230 nan 0.000 0.442 61 I N -4.995 115.388 120.570 -0.311 0.000 3.658 61 I HA 0.293 4.467 4.170 0.007 0.000 0.328 61 I C -0.729 174.957 176.117 -0.719 0.000 1.567 61 I CA -0.463 60.375 61.300 -0.769 0.000 1.078 61 I CB 0.362 37.936 38.000 -0.710 0.000 1.267 61 I HN -0.097 nan 8.210 nan 0.000 0.495 62 D N 2.265 122.471 120.400 -0.323 0.000 2.751 62 D HA -0.279 4.365 4.640 0.007 0.000 0.233 62 D C 0.520 176.748 176.300 -0.121 0.000 1.149 62 D CA 1.533 55.442 54.000 -0.153 0.000 0.682 62 D CB -1.503 39.273 40.800 -0.040 0.000 1.068 62 D HN 0.830 nan 8.370 nan 0.000 0.429 63 N N -2.091 116.532 118.700 -0.128 0.000 2.850 63 N HA -0.244 4.500 4.740 0.007 0.000 0.249 63 N C 0.146 175.613 175.510 -0.070 0.000 1.060 63 N CA 1.236 54.241 53.050 -0.075 0.000 0.825 63 N CB -1.090 37.376 38.487 -0.036 0.000 1.132 63 N HN 0.563 nan 8.380 nan 0.000 0.564 64 A N 0.172 122.917 122.820 -0.126 0.000 3.074 64 A HA 0.442 4.766 4.320 0.007 0.000 0.251 64 A C 0.171 177.721 177.584 -0.057 0.000 1.695 64 A CA -0.129 51.869 52.037 -0.066 0.000 1.343 64 A CB -0.362 18.637 19.000 -0.001 0.000 1.078 64 A HN 0.346 nan 8.150 nan 0.000 0.644 65 L N 0.487 121.687 121.223 -0.038 0.000 2.329 65 L HA 0.688 5.032 4.340 0.007 0.000 0.279 65 L C -0.032 176.847 176.870 0.015 0.000 1.014 65 L CA -0.085 54.736 54.840 -0.032 0.000 0.814 65 L CB 2.067 44.107 42.059 -0.032 0.000 1.257 65 L HN 0.095 nan 8.230 nan 0.000 0.424 66 S N 4.037 119.749 115.700 0.019 0.000 2.530 66 S HA 0.570 5.044 4.470 0.007 0.000 0.322 66 S C -0.801 173.848 174.600 0.082 0.000 1.085 66 S CA -0.641 57.640 58.200 0.136 0.000 1.096 66 S CB 0.708 63.971 63.200 0.104 0.000 0.988 66 S HN 0.487 nan 8.310 nan 0.000 0.466 67 V N 5.410 125.368 119.914 0.073 0.000 2.446 67 V HA 0.425 4.549 4.120 0.007 0.000 0.276 67 V C 1.270 177.390 176.094 0.044 0.000 1.030 67 V CA 0.041 62.353 62.300 0.020 0.000 1.033 67 V CB 0.462 32.282 31.823 -0.006 0.000 0.993 67 V HN 0.911 nan 8.190 nan 0.000 0.477 68 G N 3.614 112.426 108.800 0.020 0.000 2.389 68 G HA2 0.512 4.476 3.960 0.007 0.000 0.317 68 G HA3 0.512 4.476 3.960 0.007 0.000 0.317 68 G C 0.552 175.453 174.900 0.002 0.000 1.137 68 G CA -0.699 44.411 45.100 0.016 0.000 0.870 68 G HN 0.660 nan 8.290 nan 0.000 0.496 69 L N 1.537 122.756 121.223 -0.006 0.000 2.072 69 L HA 0.242 4.586 4.340 0.007 0.000 0.205 69 L C 1.564 178.418 176.870 -0.026 0.000 1.079 69 L CA 1.327 56.161 54.840 -0.011 0.000 0.752 69 L CB -0.412 41.638 42.059 -0.015 0.000 0.906 69 L HN 0.859 nan 8.230 nan 0.000 0.436 70 G N -0.925 107.839 108.800 -0.060 0.000 2.768 70 G HA2 0.268 4.232 3.960 0.007 0.000 0.666 70 G HA3 0.268 4.232 3.960 0.007 0.000 0.666 70 G C 0.309 175.162 174.900 -0.079 0.000 1.162 70 G CA -0.466 44.588 45.100 -0.077 0.000 1.226 70 G HN 0.694 nan 8.290 nan 0.000 0.535 71 A N 0.714 123.458 122.820 -0.128 0.000 2.745 71 A HA 0.352 4.676 4.320 0.007 0.000 0.296 71 A C 2.713 180.222 177.584 -0.126 0.000 1.500 71 A CA 1.864 53.839 52.037 -0.102 0.000 0.766 71 A CB -1.305 17.695 19.000 0.000 0.000 1.030 71 A HN 3.029 nan 8.150 nan 0.000 0.489 72 G N -0.881 107.801 108.800 -0.197 0.000 2.233 72 G HA2 -0.216 3.748 3.960 0.007 0.000 0.270 72 G HA3 -0.216 3.748 3.960 0.007 0.000 0.270 72 G C -0.023 174.867 174.900 -0.015 0.000 1.011 72 G CA 1.140 46.147 45.100 -0.155 0.000 0.762 72 G HN 1.856 nan 8.290 nan 0.000 0.511 73 D N 0.473 120.870 120.400 -0.005 0.000 2.382 73 D HA 0.228 4.872 4.640 0.007 0.000 0.259 73 D C 0.081 176.397 176.300 0.027 0.000 1.224 73 D CA -1.581 52.433 54.000 0.023 0.000 0.894 73 D CB 1.058 41.867 40.800 0.014 0.000 1.127 73 D HN 0.235 nan 8.370 nan 0.000 0.487 74 P HA -0.068 nan 4.420 nan 0.000 0.225 74 P C 1.001 178.323 177.300 0.036 0.000 1.156 74 P CA 0.534 63.661 63.100 0.045 0.000 0.787 74 P CB 0.306 32.041 31.700 0.058 0.000 0.802 75 R N -0.197 120.321 120.500 0.031 0.000 2.241 75 R HA -0.059 4.285 4.340 0.007 0.000 0.224 75 R C 1.965 178.278 176.300 0.022 0.000 1.101 75 R CA 0.837 56.953 56.100 0.025 0.000 0.995 75 R CB -0.367 29.946 30.300 0.022 0.000 0.870 75 R HN 0.256 nan 8.270 nan 0.000 0.463 76 Q N -0.349 119.463 119.800 0.021 0.000 2.360 76 Q HA 0.060 4.404 4.340 0.007 0.000 0.202 76 Q C 1.663 177.673 176.000 0.017 0.000 0.915 76 Q CA 0.336 56.150 55.803 0.019 0.000 0.943 76 Q CB 0.754 29.501 28.738 0.016 0.000 1.064 76 Q HN 0.162 nan 8.270 nan 0.000 0.511 77 S N -0.190 115.523 115.700 0.020 0.000 2.359 77 S HA -0.076 4.398 4.470 0.007 0.000 0.224 77 S C 1.255 175.862 174.600 0.012 0.000 1.035 77 S CA 0.543 58.754 58.200 0.018 0.000 1.018 77 S CB 0.064 63.281 63.200 0.028 0.000 0.876 77 S HN 0.138 nan 8.310 nan 0.000 0.448 81 S N 0.318 116.011 115.700 -0.012 0.000 2.368 81 S HA -0.232 4.242 4.470 0.007 0.000 0.225 81 S C 1.726 176.316 174.600 -0.017 0.000 1.030 81 S CA 2.323 60.513 58.200 -0.016 0.000 0.999 81 S CB -0.139 63.054 63.200 -0.012 0.000 0.844 81 S HN 0.692 nan 8.310 nan 0.000 0.459 82 Q N 0.441 120.233 119.800 -0.013 0.000 2.079 82 Q HA 0.040 4.384 4.340 0.007 0.000 0.200 82 Q C 2.150 178.136 176.000 -0.024 0.000 0.974 82 Q CA 1.096 56.890 55.803 -0.015 0.000 0.840 82 Q CB -0.331 28.401 28.738 -0.010 0.000 0.898 82 Q HN 0.491 nan 8.270 nan 0.000 0.430 83 I N 0.536 121.088 120.570 -0.029 0.000 2.163 83 I HA -0.310 3.864 4.170 0.007 0.000 0.243 83 I C 2.223 178.315 176.117 -0.042 0.000 1.085 83 I CA 1.117 62.390 61.300 -0.046 0.000 1.347 83 I CB -0.229 37.737 38.000 -0.056 0.000 1.044 83 I HN 0.105 nan 8.210 nan 0.000 0.408 84 S N -0.137 115.542 115.700 -0.034 0.000 2.382 84 S HA -0.267 4.207 4.470 0.007 0.000 0.228 84 S C 1.899 176.483 174.600 -0.027 0.000 1.027 84 S CA 1.256 59.436 58.200 -0.032 0.000 0.991 84 S CB -0.354 62.825 63.200 -0.034 0.000 0.823 84 S HN 0.470 nan 8.310 nan 0.000 0.469 85 Q N 1.012 120.798 119.800 -0.024 0.000 2.096 85 Q HA -0.256 4.088 4.340 0.007 0.000 0.208 85 Q C 2.103 178.092 176.000 -0.018 0.000 0.993 85 Q CA 1.749 57.541 55.803 -0.018 0.000 0.862 85 Q CB -0.125 28.604 28.738 -0.015 0.000 0.915 85 Q HN 0.626 nan 8.270 nan 0.000 0.416 86 Q N -0.964 118.822 119.800 -0.023 0.000 2.123 86 Q HA -0.045 4.299 4.340 0.007 0.000 0.196 86 Q C 2.202 178.186 176.000 -0.026 0.000 0.958 86 Q CA 1.225 57.014 55.803 -0.024 0.000 0.841 86 Q CB 0.312 29.032 28.738 -0.030 0.000 0.915 86 Q HN 0.253 nan 8.270 nan 0.000 0.455 87 V N 0.730 120.625 119.914 -0.033 0.000 2.453 87 V HA -0.169 3.955 4.120 0.007 0.000 0.247 87 V C 0.489 176.570 176.094 -0.021 0.000 1.048 87 V CA 0.813 63.094 62.300 -0.032 0.000 1.049 87 V CB -0.353 31.445 31.823 -0.042 0.000 0.672 87 V HN 0.454 nan 8.190 nan 0.000 0.457 88 Q N -0.836 118.953 119.800 -0.018 0.000 2.454 88 Q HA -0.157 4.187 4.340 0.007 0.000 0.341 88 Q C -2.170 173.826 176.000 -0.007 0.000 1.437 88 Q CA 0.713 56.510 55.803 -0.010 0.000 0.935 88 Q CB -1.735 27.000 28.738 -0.005 0.000 1.164 88 Q HN 0.502 nan 8.270 nan 0.000 0.373 89 P HA 0.035 nan 4.420 nan 0.000 0.289 89 P C 0.395 177.706 177.300 0.018 0.000 1.299 89 P CA -0.049 63.052 63.100 0.002 0.000 0.766 89 P CB 0.611 32.314 31.700 0.005 0.000 1.226 90 Q N -2.036 117.783 119.800 0.033 0.000 2.331 90 Q HA -0.007 4.337 4.340 0.007 0.000 0.203 90 Q C 0.648 176.720 176.000 0.120 0.000 0.944 90 Q CA 0.976 56.811 55.803 0.054 0.000 0.892 90 Q CB 0.058 28.811 28.738 0.024 0.000 0.983 90 Q HN 0.504 nan 8.270 nan 0.000 0.482 91 H N -1.083 117.985 119.070 -0.003 0.000 3.038 91 H HA 0.396 4.956 4.556 0.007 0.000 0.362 91 H C -1.916 173.424 175.328 0.019 0.000 1.167 91 H CA -0.541 55.518 56.048 0.019 0.000 1.197 91 H CB 1.700 31.470 29.762 0.014 0.000 1.840 91 H HN -0.180 nan 8.280 nan 0.000 0.540 92 V N 4.618 124.251 119.914 -0.469 0.000 2.638 92 V HA 0.220 4.344 4.120 0.007 0.000 0.306 92 V C -0.112 175.803 176.094 -0.299 0.000 1.052 92 V CA -1.038 61.121 62.300 -0.234 0.000 0.885 92 V CB 1.932 33.666 31.823 -0.147 0.000 0.999 92 V HN 0.695 nan 8.190 nan 0.000 0.424 93 N N 3.895 122.562 118.700 -0.056 0.000 2.444 93 N HA 0.432 5.176 4.740 0.007 0.000 0.271 93 N C -0.775 174.730 175.510 -0.008 0.000 1.069 93 N CA -0.356 52.707 53.050 0.021 0.000 0.965 93 N CB 1.735 40.286 38.487 0.107 0.000 1.092 93 N HN 0.582 nan 8.380 nan 0.000 0.476 94 Q N 0.716 120.515 119.800 -0.002 0.000 2.484 94 Q HA 0.397 4.741 4.340 0.007 0.000 0.285 94 Q C -0.314 175.714 176.000 0.047 0.000 1.097 94 Q CA -0.814 54.994 55.803 0.009 0.000 0.802 94 Q CB 2.550 31.281 28.738 -0.012 0.000 1.444 94 Q HN 0.442 nan 8.270 nan 0.000 0.429 95 V N -1.166 118.786 119.914 0.063 0.000 3.170 95 V HA 0.324 4.448 4.120 0.007 0.000 0.309 95 V C 1.176 177.361 176.094 0.152 0.000 1.071 95 V CA -0.351 62.022 62.300 0.121 0.000 1.063 95 V CB 0.294 32.187 31.823 0.116 0.000 1.123 95 V HN 0.872 nan 8.190 nan 0.000 0.464 96 F N 2.107 122.096 119.950 0.065 0.000 2.161 96 F HA -0.153 4.378 4.527 0.006 0.000 0.300 96 F C 2.293 178.123 175.800 0.050 0.000 1.089 96 F CA 2.417 60.457 58.000 0.067 0.000 1.282 96 F CB -0.187 38.856 39.000 0.073 0.000 1.010 96 F HN 0.778 nan 8.300 nan 0.000 0.485 97 T N -3.031 111.651 114.554 0.214 0.000 3.129 97 T HA 0.234 4.588 4.350 0.007 0.000 0.251 97 T C 1.689 176.407 174.700 0.031 0.000 1.117 97 T CA 0.458 62.635 62.100 0.127 0.000 1.034 97 T CB -0.124 68.842 68.868 0.164 0.000 0.968 97 T HN 0.291 nan 8.240 nan 0.000 0.526 98 G N 0.334 109.139 108.800 0.010 0.000 3.159 98 G HA2 0.255 4.219 3.960 0.007 0.000 0.232 98 G HA3 0.255 4.219 3.960 0.007 0.000 0.232 98 G C 1.203 176.079 174.900 -0.041 0.000 1.116 98 G CA -0.009 45.087 45.100 -0.007 0.000 0.767 98 G HN 0.401 nan 8.290 nan 0.000 0.547 99 V N 1.605 121.468 119.914 -0.084 0.000 2.295 99 V HA -0.059 4.065 4.120 0.007 0.000 0.246 99 V C 3.050 179.096 176.094 -0.081 0.000 1.049 99 V CA 2.355 64.597 62.300 -0.096 0.000 1.024 99 V CB -0.745 30.985 31.823 -0.155 0.000 0.648 99 V HN 0.366 nan 8.190 nan 0.000 0.447 100 G N -0.469 108.278 108.800 -0.089 0.000 2.421 100 G HA2 -0.195 3.769 3.960 0.007 0.000 0.216 100 G HA3 -0.195 3.769 3.960 0.007 0.000 0.216 100 G C 1.777 176.657 174.900 -0.034 0.000 1.171 100 G CA 1.013 46.079 45.100 -0.057 0.000 0.775 100 G HN 0.600 nan 8.290 nan 0.000 0.543 101 A N 0.580 123.382 122.820 -0.029 0.000 1.933 101 A HA 0.026 4.350 4.320 0.007 0.000 0.218 101 A C 2.697 180.268 177.584 -0.021 0.000 1.175 101 A CA 2.265 54.291 52.037 -0.018 0.000 0.628 101 A CB -0.570 18.424 19.000 -0.011 0.000 0.814 101 A HN 0.312 nan 8.150 nan 0.000 0.444 102 S N -0.843 114.839 115.700 -0.030 0.000 2.368 102 S HA -0.132 4.342 4.470 0.007 0.000 0.224 102 S C 2.140 176.719 174.600 -0.037 0.000 1.029 102 S CA 1.549 59.729 58.200 -0.034 0.000 0.988 102 S CB -0.291 62.882 63.200 -0.046 0.000 0.838 102 S HN 0.660 nan 8.310 nan 0.000 0.462 103 R N 2.190 122.666 120.500 -0.041 0.000 2.081 103 R HA 0.064 4.408 4.340 0.007 0.000 0.235 103 R C 2.079 178.374 176.300 -0.008 0.000 1.131 103 R CA 1.794 57.873 56.100 -0.035 0.000 0.960 103 R CB -1.002 29.280 30.300 -0.029 0.000 0.856 103 R HN 0.282 nan 8.270 nan 0.000 0.436 104 A N 0.600 123.417 122.820 -0.005 0.000 1.877 104 A HA -0.069 4.255 4.320 0.007 0.000 0.216 104 A C 2.264 179.848 177.584 -0.000 0.000 1.186 104 A CA 1.556 53.595 52.037 0.003 0.000 0.620 104 A CB -0.616 18.384 19.000 -0.000 0.000 0.822 104 A HN 0.368 nan 8.150 nan 0.000 0.443 105 L N -0.747 120.472 121.223 -0.007 0.000 2.291 105 L HA -0.084 4.260 4.340 0.007 0.000 0.214 105 L C 2.383 179.248 176.870 -0.008 0.000 1.120 105 L CA 0.456 55.291 54.840 -0.007 0.000 0.799 105 L CB -0.448 41.605 42.059 -0.010 0.000 0.925 105 L HN 0.361 nan 8.230 nan 0.000 0.446 106 L N -0.111 121.106 121.223 -0.011 0.000 2.093 106 L HA -0.083 4.261 4.340 0.007 0.000 0.208 106 L C 1.741 178.612 176.870 0.002 0.000 1.085 106 L CA 1.148 55.982 54.840 -0.010 0.000 0.755 106 L CB -0.684 41.362 42.059 -0.022 0.000 0.904 106 L HN 0.502 nan 8.230 nan 0.000 0.435 107 G N -0.289 108.517 108.800 0.010 0.000 2.148 107 G HA2 -0.274 3.690 3.960 0.007 0.000 0.254 107 G HA3 -0.274 3.690 3.960 0.007 0.000 0.254 107 G C -0.024 174.895 174.900 0.032 0.000 0.981 107 G CA 0.660 45.771 45.100 0.019 0.000 0.670 107 G HN 0.513 nan 8.290 nan 0.000 0.528 108 Q N -3.023 116.802 119.800 0.041 0.000 2.575 108 Q HA 0.669 5.013 4.340 0.007 0.000 0.290 108 Q C -0.291 175.764 176.000 0.092 0.000 0.963 108 Q CA -0.764 55.081 55.803 0.068 0.000 0.783 108 Q CB 0.520 29.292 28.738 0.055 0.000 1.467 108 Q HN 0.262 nan 8.270 nan 0.000 0.402 109 H N -0.556 118.529 119.070 0.025 0.000 2.520 109 H HA 0.264 4.824 4.556 0.007 0.000 0.284 109 H C -0.076 175.288 175.328 0.061 0.000 1.037 109 H CA 0.344 56.409 56.048 0.029 0.000 1.168 109 H CB 0.670 30.443 29.762 0.018 0.000 1.497 109 H HN 0.663 nan 8.280 nan 0.000 0.547 110 D N -0.447 120.019 120.400 0.110 0.000 2.120 110 D HA -0.057 4.587 4.640 0.007 0.000 0.202 110 D C 0.476 176.829 176.300 0.088 0.000 0.972 110 D CA 0.749 54.822 54.000 0.122 0.000 0.837 110 D CB -0.329 40.536 40.800 0.108 0.000 0.989 110 D HN 0.213 nan 8.370 nan 0.000 0.469 111 T N 1.706 116.279 114.554 0.032 0.000 2.908 111 T HA 0.099 4.453 4.350 0.007 0.000 0.301 111 T C 0.408 175.106 174.700 -0.004 0.000 1.019 111 T CA -0.152 61.960 62.100 0.020 0.000 1.152 111 T CB 1.288 70.148 68.868 -0.014 0.000 0.966 111 T HN -0.240 nan 8.240 nan 0.000 0.540 112 V N 5.172 125.125 119.914 0.065 0.000 2.508 112 V HA 0.183 4.307 4.120 0.007 0.000 0.281 112 V C 0.272 176.284 176.094 -0.137 0.000 1.041 112 V CA -0.272 62.073 62.300 0.076 0.000 1.016 112 V CB 1.077 33.095 31.823 0.325 0.000 0.984 112 V HN 0.645 nan 8.190 nan 0.000 0.478 113 V N 6.066 125.890 119.914 -0.150 0.000 2.350 113 V HA 0.352 4.476 4.120 0.007 0.000 0.285 113 V C 0.094 176.122 176.094 -0.110 0.000 1.014 113 V CA -0.987 61.206 62.300 -0.178 0.000 0.831 113 V CB 1.534 33.272 31.823 -0.141 0.000 1.000 113 V HN 1.057 nan 8.190 nan 0.000 0.433 114 N N 3.458 122.095 118.700 -0.104 0.000 2.434 114 N HA 0.659 5.403 4.740 0.007 0.000 0.266 114 N C -0.094 175.451 175.510 0.058 0.000 1.223 114 N CA -0.315 52.757 53.050 0.037 0.000 0.972 114 N CB 1.457 40.032 38.487 0.147 0.000 1.207 114 N HN 0.656 nan 8.380 nan 0.000 0.525 115 G N -0.383 108.499 108.800 0.138 0.000 2.707 115 G HA2 0.466 4.430 3.960 0.007 0.000 0.299 115 G HA3 0.466 4.430 3.960 0.007 0.000 0.299 115 G C -1.283 173.760 174.900 0.240 0.000 1.442 115 G CA -0.785 44.406 45.100 0.153 0.000 1.009 115 G HN 0.647 nan 8.290 nan 0.000 0.515 116 L N 4.153 125.510 121.223 0.222 0.000 2.313 116 L HA 0.675 5.019 4.340 0.007 0.000 0.282 116 L C 0.108 177.155 176.870 0.295 0.000 1.092 116 L CA -0.571 54.411 54.840 0.237 0.000 0.831 116 L CB 0.227 42.390 42.059 0.173 0.000 1.159 116 L HN 0.551 nan 8.230 nan 0.000 0.442 117 I N 0.943 121.699 120.570 0.309 0.000 2.969 117 I HA 0.684 4.858 4.170 0.007 0.000 0.307 117 I C -0.976 175.282 176.117 0.235 0.000 1.149 117 I CA -0.545 60.917 61.300 0.270 0.000 1.008 117 I CB 2.502 40.689 38.000 0.311 0.000 1.232 117 I HN 0.395 nan 8.210 nan 0.000 0.435 118 S N 2.956 118.735 115.700 0.131 0.000 2.570 118 S HA 0.623 5.097 4.470 0.007 0.000 0.286 118 S C -2.746 171.816 174.600 -0.062 0.000 1.099 118 S CA -1.125 57.032 58.200 -0.072 0.000 0.913 118 S CB 1.977 65.139 63.200 -0.063 0.000 1.085 118 S HN 0.521 nan 8.310 nan 0.000 0.480 119 P HA 0.080 nan 4.420 nan 0.000 0.266 119 P C 0.610 177.902 177.300 -0.014 0.000 1.193 119 P CA 0.181 63.224 63.100 -0.095 0.000 0.770 119 P CB 0.317 31.874 31.700 -0.238 0.000 0.836 120 T N -2.257 112.328 114.554 0.053 0.000 3.004 120 T HA 0.349 4.703 4.350 0.007 0.000 0.266 120 T C 1.281 175.993 174.700 0.019 0.000 0.986 120 T CA 0.415 62.534 62.100 0.031 0.000 0.902 120 T CB -0.282 68.625 68.868 0.064 0.000 1.118 120 T HN 0.591 nan 8.240 nan 0.000 0.522 121 G N 1.821 110.641 108.800 0.033 0.000 2.199 121 G HA2 -0.234 3.730 3.960 0.007 0.000 0.254 121 G HA3 -0.234 3.730 3.960 0.007 0.000 0.254 121 G C -0.129 174.790 174.900 0.032 0.000 0.982 121 G CA 0.134 45.249 45.100 0.024 0.000 0.632 121 G HN 0.672 nan 8.290 nan 0.000 0.529 122 K N 0.868 121.299 120.400 0.052 0.000 2.507 122 K HA 0.587 4.911 4.320 0.007 0.000 0.253 122 K C 0.257 176.901 176.600 0.074 0.000 0.969 122 K CA -0.863 55.457 56.287 0.054 0.000 0.908 122 K CB 2.875 35.391 32.500 0.028 0.000 1.127 122 K HN 0.076 nan 8.250 nan 0.000 0.437 123 V N 2.416 122.330 119.914 0.000 0.000 2.644 123 V HA 0.000 4.124 4.120 0.007 0.000 0.305 123 V C 1.499 177.333 176.094 -0.433 0.000 1.053 123 V CA 1.802 64.006 62.300 -0.159 0.000 1.186 123 V CB 0.346 32.103 31.823 -0.110 0.000 0.895 123 V HN 1.147 nan 8.190 nan 0.000 0.490 124 G N 3.913 112.129 108.800 -0.972 0.000 2.176 124 G HA2 -0.261 3.703 3.960 0.007 0.000 0.253 124 G HA3 -0.261 3.703 3.960 0.007 0.000 0.253 124 G C -0.296 174.005 174.900 -0.997 0.000 0.979 124 G CA 0.157 44.378 45.100 -1.464 0.000 0.641 124 G HN 0.695 nan 8.290 nan 0.000 0.530 125 Y N -0.369 119.805 120.300 -0.209 0.000 2.406 125 Y HA 0.594 5.148 4.550 0.006 0.000 0.340 125 Y C 0.334 176.239 175.900 0.008 0.000 0.975 125 Y CA -0.620 57.434 58.100 -0.076 0.000 1.056 125 Y CB 2.428 40.842 38.460 -0.077 0.000 1.210 125 Y HN 0.591 nan 8.280 nan 0.000 0.448 126 V N -0.131 119.864 119.914 0.135 0.000 2.962 126 V HA 0.637 4.761 4.120 0.007 0.000 0.313 126 V C -0.939 175.202 176.094 0.078 0.000 1.099 126 V CA -1.486 60.906 62.300 0.153 0.000 0.971 126 V CB 1.995 33.936 31.823 0.196 0.000 1.028 126 V HN 0.721 nan 8.190 nan 0.000 0.430 127 K N 2.452 122.887 120.400 0.058 0.000 2.201 127 K HA 0.620 4.944 4.320 0.007 0.000 0.278 127 K C 0.255 176.816 176.600 -0.064 0.000 1.027 127 K CA -0.424 55.856 56.287 -0.012 0.000 0.909 127 K CB 1.359 33.855 32.500 -0.005 0.000 1.062 127 K HN 0.918 nan 8.250 nan 0.000 0.465 128 I N 0.414 120.866 120.570 -0.197 0.000 4.240 128 I HA 0.140 4.314 4.170 0.007 0.000 0.331 128 I C 0.090 175.993 176.117 -0.358 0.000 1.381 128 I CA -0.572 60.449 61.300 -0.465 0.000 1.136 128 I CB 0.955 38.249 38.000 -1.176 0.000 1.137 128 I HN 0.310 nan 8.210 nan 0.000 0.411 129 S N 1.515 117.119 115.700 -0.159 0.000 4.183 129 S HA 0.200 4.674 4.470 0.007 0.000 0.195 129 S C 0.952 175.560 174.600 0.013 0.000 1.421 129 S CA 0.073 58.239 58.200 -0.056 0.000 0.920 129 S CB -0.966 62.211 63.200 -0.039 0.000 1.525 129 S HN 0.540 nan 8.310 nan 0.000 0.447 130 T N -2.003 112.590 114.554 0.066 0.000 3.129 130 T HA 0.424 4.778 4.350 0.007 0.000 0.267 130 T C 0.881 175.649 174.700 0.113 0.000 1.018 130 T CA -0.107 62.053 62.100 0.100 0.000 0.903 130 T CB 0.143 69.095 68.868 0.140 0.000 1.067 130 T HN 0.546 nan 8.240 nan 0.000 0.549 131 G N 2.271 111.138 108.800 0.112 0.000 2.580 131 G HA2 0.495 4.459 3.960 0.007 0.000 0.278 131 G HA3 0.495 4.459 3.960 0.007 0.000 0.278 131 G C -1.463 173.478 174.900 0.067 0.000 1.212 131 G CA -1.572 43.586 45.100 0.096 0.000 0.939 131 G HN -0.017 nan 8.290 nan 0.000 0.513 132 P HA -0.082 nan 4.420 nan 0.000 0.215 132 P C 1.994 179.317 177.300 0.038 0.000 1.157 132 P CA 1.065 64.191 63.100 0.043 0.000 0.863 132 P CB 0.161 31.883 31.700 0.037 0.000 0.787 133 L N -0.137 121.108 121.223 0.037 0.000 2.095 133 L HA -0.080 4.264 4.340 0.007 0.000 0.204 133 L C 2.767 179.655 176.870 0.030 0.000 1.080 133 L CA 1.872 56.730 54.840 0.031 0.000 0.759 133 L CB -1.229 40.847 42.059 0.029 0.000 0.914 133 L HN 0.061 nan 8.230 nan 0.000 0.439 134 S N -0.494 115.228 115.700 0.038 0.000 2.402 134 S HA -0.161 4.313 4.470 0.007 0.000 0.229 134 S C 2.124 176.739 174.600 0.025 0.000 1.021 134 S CA 1.010 59.229 58.200 0.032 0.000 0.974 134 S CB -0.661 62.564 63.200 0.042 0.000 0.800 134 S HN 0.520 nan 8.310 nan 0.000 0.484 135 S N 2.592 118.313 115.700 0.034 0.000 2.440 135 S HA -0.161 4.313 4.470 0.007 0.000 0.238 135 S C 1.775 176.387 174.600 0.021 0.000 1.010 135 S CA 0.888 59.107 58.200 0.030 0.000 0.972 135 S CB -0.665 62.561 63.200 0.043 0.000 0.774 135 S HN 0.796 nan 8.310 nan 0.000 0.501 136 Q N 0.037 119.849 119.800 0.019 0.000 2.280 136 Q HA 0.299 4.643 4.340 0.007 0.000 0.201 136 Q C 0.077 176.082 176.000 0.009 0.000 0.890 136 Q CA -0.017 55.794 55.803 0.013 0.000 0.947 136 Q CB -0.029 28.717 28.738 0.014 0.000 1.081 136 Q HN 0.493 nan 8.270 nan 0.000 0.502 137 Q N 1.255 121.059 119.800 0.007 0.000 2.286 137 Q HA 0.395 4.739 4.340 0.007 0.000 0.250 137 Q C -0.427 175.572 176.000 -0.002 0.000 1.021 137 Q CA -0.707 55.097 55.803 0.003 0.000 0.930 137 Q CB 1.116 29.857 28.738 0.005 0.000 1.266 137 Q HN 0.047 nan 8.270 nan 0.000 0.491 138 K N 1.403 121.799 120.400 -0.005 0.000 2.550 138 K HA -0.022 4.302 4.320 0.007 0.000 0.280 138 K C -0.555 176.036 176.600 -0.014 0.000 0.987 138 K CA 0.230 56.510 56.287 -0.011 0.000 1.048 138 K CB 0.137 32.630 32.500 -0.012 0.000 0.879 138 K HN 0.311 nan 8.250 nan 0.000 0.491 139 D N 1.401 121.791 120.400 -0.018 0.000 2.455 139 D HA 0.032 4.676 4.640 0.007 0.000 0.241 139 D C -0.214 176.068 176.300 -0.030 0.000 1.138 139 D CA 0.289 54.275 54.000 -0.024 0.000 0.877 139 D CB 0.706 41.492 40.800 -0.023 0.000 1.187 139 D HN 0.512 nan 8.370 nan 0.000 0.451 140 A N 3.321 126.114 122.820 -0.045 0.000 2.279 140 A HA 0.479 4.803 4.320 0.007 0.000 0.306 140 A C 0.021 177.569 177.584 -0.060 0.000 1.300 140 A CA -0.498 51.504 52.037 -0.059 0.000 0.925 140 A CB -0.129 18.816 19.000 -0.092 0.000 1.152 140 A HN 0.520 nan 8.150 nan 0.000 0.544 141 I N 3.455 124.010 120.570 -0.025 0.000 2.406 141 I HA 0.570 4.744 4.170 0.007 0.000 0.290 141 I C -0.132 176.025 176.117 0.067 0.000 0.999 141 I CA -0.727 60.584 61.300 0.019 0.000 1.124 141 I CB 2.035 40.048 38.000 0.022 0.000 1.289 141 I HN 0.545 nan 8.210 nan 0.000 0.441 142 V N 3.600 123.575 119.914 0.100 0.000 3.159 142 V HA 0.723 4.847 4.120 0.007 0.000 0.308 142 V C -2.971 173.176 176.094 0.088 0.000 1.190 142 V CA -2.576 59.787 62.300 0.105 0.000 1.037 142 V CB 2.005 33.835 31.823 0.011 0.000 1.060 142 V HN 0.379 nan 8.190 nan 0.000 0.437 143 P HA 0.292 nan 4.420 nan 0.000 0.271 143 P C 1.064 178.284 177.300 -0.133 0.000 1.218 143 P CA 0.054 63.007 63.100 -0.246 0.000 0.780 143 P CB 1.099 32.709 31.700 -0.151 0.000 0.901 144 V N 2.410 122.235 119.914 -0.149 0.000 2.252 144 V HA -0.300 3.824 4.120 0.007 0.000 0.249 144 V C 2.400 178.498 176.094 0.006 0.000 1.056 144 V CA 2.976 65.278 62.300 0.004 0.000 1.022 144 V CB -1.960 29.949 31.823 0.143 0.000 0.641 144 V HN 0.731 nan 8.190 nan 0.000 0.445 145 T N -2.512 112.042 114.554 -0.001 0.000 2.759 145 T HA -0.234 4.120 4.350 0.007 0.000 0.269 145 T C 1.760 176.433 174.700 -0.045 0.000 1.042 145 T CA 2.091 64.172 62.100 -0.033 0.000 1.140 145 T CB -0.859 67.991 68.868 -0.029 0.000 0.864 145 T HN 0.496 nan 8.240 nan 0.000 0.455 146 T N 2.162 116.700 114.554 -0.027 0.000 2.777 146 T HA 0.143 4.497 4.350 0.007 0.000 0.266 146 T C 2.517 177.226 174.700 0.015 0.000 1.040 146 T CA 1.137 63.231 62.100 -0.010 0.000 1.141 146 T CB -0.783 68.088 68.868 0.004 0.000 0.868 146 T HN 0.595 nan 8.240 nan 0.000 0.444 147 A N 1.129 123.969 122.820 0.034 0.000 1.933 147 A HA -0.011 4.313 4.320 0.007 0.000 0.218 147 A C 2.287 179.920 177.584 0.081 0.000 1.175 147 A CA 1.144 53.254 52.037 0.123 0.000 0.628 147 A CB -0.797 18.275 19.000 0.120 0.000 0.814 147 A HN 0.509 nan 8.150 nan 0.000 0.444 148 I N -0.088 120.446 120.570 -0.060 0.000 2.179 148 I HA -0.180 3.994 4.170 0.007 0.000 0.242 148 I C 1.975 177.850 176.117 -0.404 0.000 1.088 148 I CA 0.502 61.609 61.300 -0.323 0.000 1.357 148 I CB -0.506 37.295 38.000 -0.332 0.000 1.051 148 I HN 0.380 nan 8.210 nan 0.000 0.409 152 K N 0.829 121.085 120.400 -0.241 0.000 2.026 152 K HA -0.069 4.255 4.320 0.007 0.000 0.208 152 K C 0.280 176.847 176.600 -0.056 0.000 1.048 152 K CA 1.200 57.416 56.287 -0.119 0.000 0.929 152 K CB -0.129 32.245 32.500 -0.210 0.000 0.713 152 K HN 0.246 nan 8.250 nan 0.000 0.439 156 G N 0.378 109.226 108.800 0.080 0.000 2.539 156 G HA2 0.446 4.410 3.960 0.007 0.000 0.258 156 G HA3 0.446 4.410 3.960 0.007 0.000 0.258 156 G C 0.739 175.702 174.900 0.104 0.000 1.202 156 G CA 0.652 45.800 45.100 0.081 0.000 0.851 156 G HN 0.221 nan 8.290 nan 0.000 0.556 157 S N -0.774 114.841 115.700 -0.142 0.000 2.497 157 S HA 0.235 4.709 4.470 0.007 0.000 0.221 157 S C 0.957 174.897 174.600 -1.101 0.000 1.037 157 S CA 0.479 58.375 58.200 -0.505 0.000 0.920 157 S CB 0.236 63.279 63.200 -0.263 0.000 0.800 157 S HN 1.057 nan 8.310 nan 0.000 0.505 158 S N 0.070 115.354 115.700 -0.692 0.000 2.596 158 S HA 0.654 5.128 4.470 0.007 0.000 0.270 158 S C -1.112 173.515 174.600 0.045 0.000 1.155 158 S CA -0.829 57.055 58.200 -0.525 0.000 0.827 158 S CB 1.456 64.675 63.200 0.032 0.000 1.130 158 S HN -0.070 nan 8.310 nan 0.000 0.467 159 V N 1.988 122.040 119.914 0.229 0.000 2.432 159 V HA 0.463 4.587 4.120 0.007 0.000 0.275 159 V C 0.246 176.523 176.094 0.305 0.000 1.043 159 V CA -0.471 62.045 62.300 0.360 0.000 0.925 159 V CB 1.331 33.385 31.823 0.386 0.000 0.985 159 V HN 0.907 nan 8.190 nan 0.000 0.466 160 K N 5.026 125.598 120.400 0.288 0.000 2.264 160 K HA 0.326 4.650 4.320 0.007 0.000 0.277 160 K C -1.306 175.510 176.600 0.360 0.000 1.067 160 K CA -0.509 55.926 56.287 0.247 0.000 0.900 160 K CB 0.549 33.123 32.500 0.123 0.000 1.124 160 K HN 0.490 nan 8.250 nan 0.000 0.469 161 F N 6.814 126.885 119.950 0.201 0.000 2.371 161 F HA 0.421 4.952 4.527 0.006 0.000 0.363 161 F C -1.466 174.473 175.800 0.233 0.000 1.122 161 F CA -1.023 57.109 58.000 0.219 0.000 1.129 161 F CB 0.285 39.434 39.000 0.248 0.000 1.173 161 F HN 0.519 nan 8.300 nan 0.000 0.489 162 F N 8.767 128.581 119.950 -0.226 0.000 2.628 162 F HA 0.615 5.147 4.527 0.008 0.000 0.309 162 F C -2.786 172.875 175.800 -0.233 0.000 1.108 162 F CA -1.993 55.887 58.000 -0.200 0.000 0.971 162 F CB 1.823 40.780 39.000 -0.071 0.000 1.279 162 F HN 0.265 nan 8.300 nan 0.000 0.441 166 G N 1.079 109.847 108.800 -0.054 0.000 2.602 166 G HA2 -0.349 3.615 3.960 0.007 0.000 0.310 166 G HA3 -0.349 3.615 3.960 0.007 0.000 0.310 166 G C 0.591 175.465 174.900 -0.043 0.000 1.183 166 G CA 0.656 45.733 45.100 -0.037 0.000 0.979 166 G HN 0.278 nan 8.290 nan 0.000 0.545 167 L N 1.373 122.589 121.223 -0.011 0.000 2.607 167 L HA 0.241 4.585 4.340 0.007 0.000 0.228 167 L C 1.745 178.632 176.870 0.029 0.000 1.123 167 L CA 0.329 55.178 54.840 0.014 0.000 0.890 167 L CB 0.071 42.146 42.059 0.027 0.000 1.103 167 L HN 0.319 nan 8.230 nan 0.000 0.468 168 D N 0.276 120.681 120.400 0.009 0.000 2.263 168 D HA -0.112 4.532 4.640 0.007 0.000 0.208 168 D C 1.590 177.911 176.300 0.034 0.000 0.971 168 D CA 1.205 55.212 54.000 0.012 0.000 0.867 168 D CB 0.182 40.973 40.800 -0.014 0.000 0.929 168 D HN 0.309 nan 8.370 nan 0.000 0.492 169 S N -0.695 115.040 115.700 0.058 0.000 2.581 169 S HA 0.191 4.665 4.470 0.007 0.000 0.245 169 S C 1.252 175.986 174.600 0.223 0.000 1.115 169 S CA -0.562 57.712 58.200 0.124 0.000 1.093 169 S CB 0.092 63.352 63.200 0.099 0.000 0.853 169 S HN -0.052 nan 8.310 nan 0.000 0.479 170 I N 2.483 123.158 120.570 0.176 0.000 2.226 170 I HA -0.140 4.034 4.170 0.007 0.000 0.245 170 I C 1.585 177.839 176.117 0.228 0.000 1.100 170 I CA 1.697 63.133 61.300 0.228 0.000 1.374 170 I CB -0.168 37.923 38.000 0.153 0.000 1.057 170 I HN 0.253 nan 8.210 nan 0.000 0.413 171 D N 0.306 120.805 120.400 0.164 0.000 2.117 171 D HA -0.188 4.456 4.640 0.007 0.000 0.197 171 D C 2.132 178.535 176.300 0.172 0.000 0.987 171 D CA 1.296 55.381 54.000 0.142 0.000 0.829 171 D CB -0.213 40.650 40.800 0.105 0.000 0.961 171 D HN 0.501 nan 8.370 nan 0.000 0.460 172 E N -0.439 119.886 120.200 0.208 0.000 2.077 172 E HA -0.196 4.158 4.350 0.007 0.000 0.193 172 E C 1.985 178.707 176.600 0.203 0.000 0.989 172 E CA 0.590 57.132 56.400 0.237 0.000 0.800 172 E CB -0.196 29.720 29.700 0.360 0.000 0.746 172 E HN 0.327 nan 8.360 nan 0.000 0.452 173 Y N 1.848 122.240 120.300 0.153 0.000 2.181 173 Y HA -0.207 4.346 4.550 0.006 0.000 0.288 173 Y C 2.323 178.197 175.900 -0.043 0.000 1.146 173 Y CA 1.754 59.851 58.100 -0.006 0.000 1.164 173 Y CB -0.127 38.447 38.460 0.189 0.000 0.982 173 Y HN -0.187 nan 8.280 nan 0.000 0.515 174 R N -0.806 119.644 120.500 -0.083 0.000 2.081 174 R HA -0.202 4.142 4.340 0.007 0.000 0.235 174 R C 2.309 178.514 176.300 -0.158 0.000 1.131 174 R CA 1.687 57.667 56.100 -0.200 0.000 0.960 174 R CB -0.812 29.468 30.300 -0.033 0.000 0.856 174 R HN 0.451 nan 8.270 nan 0.000 0.436 175 F N 0.606 120.458 119.950 -0.163 0.000 2.095 175 F HA -0.226 4.305 4.527 0.006 0.000 0.298 175 F C 2.013 177.691 175.800 -0.203 0.000 1.104 175 F CA 1.568 59.480 58.000 -0.146 0.000 1.232 175 F CB -0.220 38.722 39.000 -0.096 0.000 0.987 175 F HN -0.185 nan 8.300 nan 0.000 0.475 176 V N 0.425 120.320 119.914 -0.033 0.000 2.332 176 V HA -0.351 3.773 4.120 0.007 0.000 0.248 176 V C 2.688 178.645 176.094 -0.229 0.000 1.055 176 V CA 1.806 64.003 62.300 -0.173 0.000 1.038 176 V CB -1.512 30.029 31.823 -0.470 0.000 0.651 176 V HN 0.500 nan 8.190 nan 0.000 0.450 177 A N -0.200 122.412 122.820 -0.347 0.000 1.908 177 A HA -0.240 4.084 4.320 0.007 0.000 0.218 177 A C 2.178 179.624 177.584 -0.230 0.000 1.181 177 A CA 1.887 53.735 52.037 -0.316 0.000 0.627 177 A CB -0.440 18.263 19.000 -0.496 0.000 0.818 177 A HN 0.640 nan 8.150 nan 0.000 0.445 178 E N -0.157 119.874 120.200 -0.282 0.000 2.106 178 E HA -0.109 4.245 4.350 0.007 0.000 0.192 178 E C 2.268 178.706 176.600 -0.270 0.000 0.984 178 E CA 1.017 57.252 56.400 -0.276 0.000 0.806 178 E CB -0.338 29.153 29.700 -0.348 0.000 0.750 178 E HN 0.621 nan 8.360 nan 0.000 0.458 179 A N 1.131 123.756 122.820 -0.324 0.000 1.929 179 A HA -0.129 4.195 4.320 0.007 0.000 0.216 179 A C 2.503 180.031 177.584 -0.092 0.000 1.176 179 A CA 0.915 52.812 52.037 -0.234 0.000 0.628 179 A CB -0.747 18.125 19.000 -0.214 0.000 0.816 179 A HN 0.300 nan 8.150 nan 0.000 0.444 180 C N -1.000 118.275 119.300 -0.041 0.000 2.432 180 C HA 0.057 4.521 4.460 0.007 0.000 0.277 180 C C 3.327 178.356 174.990 0.066 0.000 1.249 180 C CA 0.798 59.866 59.018 0.083 0.000 1.725 180 C CB -1.293 26.523 27.740 0.126 0.000 2.028 180 C HN 0.703 nan 8.230 nan 0.000 0.477 181 A N 0.683 123.503 122.820 0.000 0.000 1.883 181 A HA -0.046 4.278 4.320 0.007 0.000 0.217 181 A C 2.374 179.952 177.584 -0.010 0.000 1.186 181 A CA 2.359 54.395 52.037 -0.002 0.000 0.624 181 A CB -1.039 17.931 19.000 -0.049 0.000 0.822 181 A HN 0.610 nan 8.150 nan 0.000 0.444 182 A N -0.607 122.183 122.820 -0.050 0.000 1.940 182 A HA -0.091 4.233 4.320 0.007 0.000 0.219 182 A C 2.220 179.788 177.584 -0.027 0.000 1.176 182 A CA 2.405 54.410 52.037 -0.054 0.000 0.631 182 A CB -1.115 17.828 19.000 -0.095 0.000 0.814 182 A HN 0.864 nan 8.150 nan 0.000 0.446 183 T N -4.599 109.948 114.554 -0.011 0.000 3.122 183 T HA 0.427 4.781 4.350 0.007 0.000 0.250 183 T C 1.223 175.951 174.700 0.046 0.000 1.067 183 T CA 0.950 63.045 62.100 -0.007 0.000 0.966 183 T CB 0.072 68.911 68.868 -0.048 0.000 1.002 183 T HN 1.692 nan 8.240 nan 0.000 0.542 184 G N 0.996 109.845 108.800 0.081 0.000 2.179 184 G HA2 -0.240 3.724 3.960 0.007 0.000 0.257 184 G HA3 -0.240 3.724 3.960 0.007 0.000 0.257 184 G C -0.239 174.763 174.900 0.169 0.000 1.010 184 G CA 0.054 45.229 45.100 0.124 0.000 0.736 184 G HN 0.573 nan 8.290 nan 0.000 0.513 185 F N -0.164 119.769 119.950 -0.028 0.000 2.483 185 F HA 0.841 5.371 4.527 0.006 0.000 0.329 185 F C 0.100 175.986 175.800 0.144 0.000 1.064 185 F CA -1.795 56.133 58.000 -0.120 0.000 0.986 185 F CB 0.756 39.704 39.000 -0.086 0.000 1.218 185 F HN 0.083 nan 8.300 nan 0.000 0.484 186 W N 3.959 125.042 121.300 -0.361 0.000 2.497 186 W HA 0.636 5.299 4.660 0.006 0.000 0.359 186 W C -1.138 175.315 176.519 -0.109 0.000 1.131 186 W CA -1.071 56.146 57.345 -0.214 0.000 1.280 186 W CB 0.735 30.050 29.460 -0.241 0.000 1.319 186 W HN 0.222 nan 8.180 nan 0.000 0.626 187 L N 1.194 122.568 121.223 0.252 0.000 2.455 187 L HA 0.411 4.755 4.340 0.007 0.000 0.264 187 L C -0.758 176.271 176.870 0.265 0.000 0.968 187 L CA -0.711 54.270 54.840 0.236 0.000 0.827 187 L CB 1.872 44.046 42.059 0.192 0.000 1.317 187 L HN 0.464 nan 8.230 nan 0.000 0.407 188 E N 6.147 126.527 120.200 0.300 0.000 2.593 188 E HA 0.325 4.678 4.350 0.007 0.000 0.232 188 E C -2.560 174.206 176.600 0.277 0.000 1.026 188 E CA -1.748 54.843 56.400 0.320 0.000 0.772 188 E CB 1.123 31.047 29.700 0.374 0.000 1.310 188 E HN 0.386 nan 8.360 nan 0.000 0.413 189 P HA 0.046 nan 4.420 nan 0.000 0.271 189 P C -0.485 176.868 177.300 0.089 0.000 1.216 189 P CA -0.013 63.188 63.100 0.168 0.000 0.771 189 P CB 1.084 32.765 31.700 -0.031 0.000 0.864 190 T N 0.978 115.577 114.554 0.074 0.000 2.993 190 T HA 0.663 5.017 4.350 0.007 0.000 0.312 190 T C -0.439 174.378 174.700 0.195 0.000 1.115 190 T CA -0.269 61.863 62.100 0.054 0.000 1.027 190 T CB 1.682 70.514 68.868 -0.059 0.000 1.116 190 T HN 0.695 nan 8.240 nan 0.000 0.464 191 G N 0.600 109.488 108.800 0.148 0.000 3.353 191 G HA2 0.429 4.393 3.960 0.007 0.000 0.682 191 G HA3 0.429 4.393 3.960 0.007 0.000 0.682 191 G C 0.646 175.567 174.900 0.035 0.000 1.192 191 G CA 0.099 45.295 45.100 0.161 0.000 1.111 191 G HN 1.815 nan 8.290 nan 0.000 0.493 192 G N 0.379 109.213 108.800 0.057 0.000 2.136 192 G HA2 -0.181 3.783 3.960 0.007 0.000 0.242 192 G HA3 -0.181 3.783 3.960 0.007 0.000 0.242 192 G C 0.563 175.478 174.900 0.026 0.000 0.989 192 G CA 0.440 45.557 45.100 0.029 0.000 0.682 192 G HN 1.511 nan 8.290 nan 0.000 0.522 193 I N 1.695 122.284 120.570 0.032 0.000 2.441 193 I HA 0.455 4.629 4.170 0.007 0.000 0.287 193 I C 0.463 176.622 176.117 0.070 0.000 1.049 193 I CA -0.131 61.204 61.300 0.059 0.000 1.381 193 I CB 0.923 38.976 38.000 0.088 0.000 1.409 193 I HN 0.404 nan 8.210 nan 0.000 0.523 194 D N 4.833 125.284 120.400 0.084 0.000 2.781 194 D HA 0.287 4.931 4.640 0.007 0.000 0.295 194 D C 0.420 176.762 176.300 0.071 0.000 1.143 194 D CA -0.734 53.300 54.000 0.058 0.000 1.076 194 D CB 0.736 41.561 40.800 0.041 0.000 1.444 194 D HN 0.282 nan 8.370 nan 0.000 0.567 195 L N -0.437 120.800 121.223 0.023 0.000 2.376 195 L HA 0.005 4.349 4.340 0.007 0.000 0.219 195 L C 0.854 177.764 176.870 0.067 0.000 1.133 195 L CA 1.001 55.848 54.840 0.011 0.000 0.816 195 L CB -0.317 41.725 42.059 -0.028 0.000 0.933 195 L HN 0.358 nan 8.230 nan 0.000 0.449 196 D N -0.134 120.305 120.400 0.065 0.000 2.305 196 D HA -0.064 4.580 4.640 0.007 0.000 0.206 196 D C 1.384 177.732 176.300 0.079 0.000 0.974 196 D CA 0.693 54.731 54.000 0.063 0.000 0.871 196 D CB 0.021 40.846 40.800 0.041 0.000 0.947 196 D HN 0.479 nan 8.370 nan 0.000 0.516 197 N N -0.399 118.359 118.700 0.096 0.000 2.205 197 N HA -0.037 4.707 4.740 0.007 0.000 0.201 197 N C 1.254 176.827 175.510 0.106 0.000 1.128 197 N CA -0.281 52.817 53.050 0.080 0.000 0.867 197 N CB -0.720 37.796 38.487 0.049 0.000 0.996 197 N HN 0.019 nan 8.380 nan 0.000 0.503 198 F N 1.841 121.791 119.950 -0.000 0.000 2.075 198 F HA -0.053 4.477 4.527 0.006 0.000 0.297 198 F C 2.289 178.097 175.800 0.014 0.000 1.113 198 F CA 1.774 59.773 58.000 -0.000 0.000 1.218 198 F CB -0.154 38.841 39.000 -0.008 0.000 0.984 198 F HN 0.172 nan 8.300 nan 0.000 0.472 199 E N -0.167 120.105 120.200 0.120 0.000 2.058 199 E HA -0.346 4.008 4.350 0.007 0.000 0.194 199 E C 2.331 178.883 176.600 -0.081 0.000 0.997 199 E CA 1.678 58.067 56.400 -0.019 0.000 0.801 199 E CB -0.442 29.305 29.700 0.078 0.000 0.746 199 E HN 0.679 nan 8.360 nan 0.000 0.450 200 Q N 0.188 119.976 119.800 -0.019 0.000 2.119 200 Q HA -0.157 4.187 4.340 0.007 0.000 0.201 200 Q C 2.253 178.256 176.000 0.005 0.000 0.972 200 Q CA 1.452 57.256 55.803 0.000 0.000 0.847 200 Q CB -0.054 28.701 28.738 0.028 0.000 0.903 200 Q HN 0.420 nan 8.270 nan 0.000 0.433 201 I N -0.086 120.464 120.570 -0.033 0.000 2.252 201 I HA -0.256 3.918 4.170 0.007 0.000 0.245 201 I C 2.159 178.300 176.117 0.039 0.000 1.102 201 I CA 0.778 62.084 61.300 0.009 0.000 1.385 201 I CB -0.065 37.857 38.000 -0.129 0.000 1.064 201 I HN 0.097 nan 8.210 nan 0.000 0.414 202 V N 0.135 119.919 119.914 -0.218 0.000 2.427 202 V HA -0.279 3.845 4.120 0.007 0.000 0.248 202 V C 2.379 178.418 176.094 -0.092 0.000 1.051 202 V CA 1.731 63.900 62.300 -0.218 0.000 1.048 202 V CB -0.650 30.857 31.823 -0.528 0.000 0.666 202 V HN 0.411 nan 8.190 nan 0.000 0.456 203 Q N 0.291 120.043 119.800 -0.081 0.000 2.124 203 Q HA -0.143 4.201 4.340 0.007 0.000 0.202 203 Q C 1.962 177.950 176.000 -0.021 0.000 0.977 203 Q CA 1.832 57.611 55.803 -0.041 0.000 0.850 203 Q CB -0.467 28.256 28.738 -0.026 0.000 0.901 203 Q HN 0.640 nan 8.270 nan 0.000 0.429 204 I N -0.019 120.561 120.570 0.016 0.000 2.208 204 I HA -0.341 3.833 4.170 0.007 0.000 0.245 204 I C 2.136 178.194 176.117 -0.098 0.000 1.097 204 I CA 1.201 62.492 61.300 -0.015 0.000 1.363 204 I CB -0.447 37.592 38.000 0.065 0.000 1.051 204 I HN 0.314 nan 8.210 nan 0.000 0.413 205 A N 0.631 123.408 122.820 -0.071 0.000 1.898 205 A HA -0.131 4.193 4.320 0.007 0.000 0.216 205 A C 2.264 179.805 177.584 -0.071 0.000 1.181 205 A CA 1.267 53.243 52.037 -0.101 0.000 0.620 205 A CB -0.762 18.240 19.000 0.003 0.000 0.819 205 A HN 0.384 nan 8.150 nan 0.000 0.442 206 L N -0.528 120.665 121.223 -0.051 0.000 2.056 206 L HA -0.173 4.171 4.340 0.007 0.000 0.207 206 L C 1.943 178.784 176.870 -0.049 0.000 1.078 206 L CA 1.372 56.184 54.840 -0.047 0.000 0.749 206 L CB -0.681 41.355 42.059 -0.037 0.000 0.901 206 L HN 0.269 nan 8.230 nan 0.000 0.433 207 D N 0.322 120.691 120.400 -0.051 0.000 2.178 207 D HA -0.112 4.532 4.640 0.007 0.000 0.202 207 D C 2.237 178.499 176.300 -0.063 0.000 0.974 207 D CA 1.330 55.301 54.000 -0.049 0.000 0.841 207 D CB 0.007 40.782 40.800 -0.042 0.000 0.953 207 D HN 0.281 nan 8.370 nan 0.000 0.478 208 A N -0.107 122.660 122.820 -0.087 0.000 2.019 208 A HA 0.206 4.530 4.320 0.007 0.000 0.219 208 A C 1.888 179.424 177.584 -0.080 0.000 1.164 208 A CA 1.858 53.833 52.037 -0.104 0.000 0.644 208 A CB -0.316 18.592 19.000 -0.153 0.000 0.805 208 A HN 0.329 nan 8.150 nan 0.000 0.449 209 G N -2.267 106.495 108.800 -0.063 0.000 2.148 209 G HA2 -0.128 3.836 3.960 0.007 0.000 0.203 209 G HA3 -0.128 3.836 3.960 0.007 0.000 0.203 209 G C 0.071 174.954 174.900 -0.029 0.000 0.993 209 G CA -0.116 44.957 45.100 -0.044 0.000 0.661 209 G HN 0.839 nan 8.290 nan 0.000 0.518 210 V N 1.616 121.511 119.914 -0.032 0.000 2.557 210 V HA 0.182 4.306 4.120 0.007 0.000 0.301 210 V C 1.995 178.076 176.094 -0.022 0.000 1.026 210 V CA 1.353 63.656 62.300 0.004 0.000 1.137 210 V CB 0.795 32.623 31.823 0.008 0.000 0.917 210 V HN 0.425 nan 8.190 nan 0.000 0.484 211 T N 3.745 118.305 114.554 0.009 0.000 2.777 211 T HA -0.023 4.331 4.350 0.007 0.000 0.266 211 T C 0.729 175.209 174.700 -0.365 0.000 1.040 211 T CA 1.172 63.211 62.100 -0.103 0.000 1.141 211 T CB -0.005 68.879 68.868 0.027 0.000 0.868 211 T HN 0.523 nan 8.240 nan 0.000 0.444 212 K N 1.390 121.475 120.400 -0.525 0.000 2.443 212 K HA 0.624 4.948 4.320 0.007 0.000 0.252 212 K C -1.443 174.999 176.600 -0.264 0.000 0.933 212 K CA -0.457 55.391 56.287 -0.731 0.000 0.792 212 K CB 2.970 34.499 32.500 -1.619 0.000 1.185 212 K HN -0.076 nan 8.250 nan 0.000 0.425 213 V N 4.002 123.849 119.914 -0.111 0.000 2.531 213 V HA 0.512 4.636 4.120 0.007 0.000 0.301 213 V C -0.160 176.008 176.094 0.124 0.000 1.034 213 V CA -0.801 61.527 62.300 0.047 0.000 0.865 213 V CB 1.790 33.633 31.823 0.034 0.000 0.995 213 V HN 0.635 nan 8.190 nan 0.000 0.424 214 I N 6.987 127.662 120.570 0.175 0.000 2.595 214 I HA 0.325 4.499 4.170 0.007 0.000 0.275 214 I C -2.484 173.747 176.117 0.190 0.000 1.092 214 I CA -1.643 59.748 61.300 0.152 0.000 1.145 214 I CB 2.105 40.188 38.000 0.139 0.000 1.276 214 I HN 0.419 nan 8.210 nan 0.000 0.497 215 P HA 0.162 nan 4.420 nan 0.000 0.278 215 P C -0.930 176.450 177.300 0.135 0.000 1.238 215 P CA 0.068 63.292 63.100 0.206 0.000 0.794 215 P CB 0.816 32.647 31.700 0.218 0.000 0.955 216 H N 2.232 121.255 119.070 -0.078 0.000 2.459 216 H HA 0.453 5.013 4.556 0.006 0.000 0.332 216 H C -0.415 174.663 175.328 -0.417 0.000 1.094 216 H CA -0.601 55.253 56.048 -0.324 0.000 1.224 216 H CB 1.219 30.648 29.762 -0.555 0.000 1.449 216 H HN 0.249 nan 8.280 nan 0.000 0.484 217 I N 3.794 124.183 120.570 -0.302 0.000 2.468 217 I HA 0.119 4.293 4.170 0.007 0.000 0.284 217 I C -0.822 175.308 176.117 0.021 0.000 1.038 217 I CA -0.404 60.809 61.300 -0.144 0.000 1.083 217 I CB 0.558 38.524 38.000 -0.058 0.000 1.223 217 I HN 0.497 nan 8.210 nan 0.000 0.443 218 Y N 2.584 122.924 120.300 0.066 0.000 2.583 218 Y HA 0.165 4.719 4.550 0.008 0.000 0.116 218 Y C 2.284 178.205 175.900 0.035 0.000 0.926 218 Y CA 0.041 58.171 58.100 0.050 0.000 1.758 218 Y CB -0.952 37.550 38.460 0.070 0.000 1.119 218 Y HN 0.496 nan 8.280 nan 0.000 0.307 219 S N 0.217 116.062 115.700 0.241 0.000 2.419 219 S HA -0.159 4.315 4.470 0.007 0.000 0.233 219 S C 1.845 176.496 174.600 0.085 0.000 1.016 219 S CA 1.370 59.646 58.200 0.126 0.000 0.974 219 S CB -1.066 62.196 63.200 0.103 0.000 0.786 219 S HN 0.500 nan 8.310 nan 0.000 0.492 220 S N 2.532 118.281 115.700 0.083 0.000 2.469 220 S HA 0.010 4.484 4.470 0.007 0.000 0.238 220 S C 1.593 176.212 174.600 0.031 0.000 0.998 220 S CA 0.783 59.013 58.200 0.050 0.000 0.957 220 S CB -1.004 62.223 63.200 0.044 0.000 0.764 220 S HN 0.930 nan 8.310 nan 0.000 0.514 221 I N -2.400 118.192 120.570 0.037 0.000 4.009 221 I HA 0.552 4.726 4.170 0.007 0.000 0.331 221 I C -0.333 175.798 176.117 0.024 0.000 1.462 221 I CA -0.624 60.685 61.300 0.015 0.000 1.117 221 I CB 0.122 38.115 38.000 -0.010 0.000 1.091 221 I HN 0.060 nan 8.210 nan 0.000 0.410 222 I N 2.041 122.633 120.570 0.036 0.000 2.377 222 I HA 0.259 4.433 4.170 0.007 0.000 0.293 222 I C -0.357 175.772 176.117 0.021 0.000 0.987 222 I CA -0.468 60.850 61.300 0.031 0.000 1.185 222 I CB 1.488 39.511 38.000 0.040 0.000 1.341 222 I HN 0.061 nan 8.210 nan 0.000 0.455 223 D N 4.446 124.855 120.400 0.014 0.000 2.338 223 D HA 0.023 4.667 4.640 0.007 0.000 0.255 223 D C 1.193 177.499 176.300 0.009 0.000 1.237 223 D CA 0.085 54.092 54.000 0.010 0.000 0.883 223 D CB 1.158 41.962 40.800 0.007 0.000 1.087 223 D HN 0.609 nan 8.370 nan 0.000 0.485 224 S N 3.825 119.531 115.700 0.010 0.000 2.447 224 S HA -0.133 4.341 4.470 0.007 0.000 0.233 224 S C 1.499 176.101 174.600 0.004 0.000 1.006 224 S CA 0.510 58.714 58.200 0.008 0.000 0.957 224 S CB 0.014 63.219 63.200 0.009 0.000 0.773 224 S HN 0.485 nan 8.310 nan 0.000 0.507 225 K N 1.272 121.674 120.400 0.004 0.000 2.097 225 K HA -0.058 4.266 4.320 0.007 0.000 0.205 225 K C 2.259 178.859 176.600 0.001 0.000 1.050 225 K CA 1.745 58.033 56.287 0.002 0.000 0.938 225 K CB -0.501 32.000 32.500 0.002 0.000 0.718 225 K HN 0.745 nan 8.250 nan 0.000 0.442 226 T N -3.955 110.601 114.554 0.003 0.000 2.971 226 T HA 0.232 4.586 4.350 0.007 0.000 0.252 226 T C 1.442 176.144 174.700 0.004 0.000 1.022 226 T CA 0.465 62.567 62.100 0.003 0.000 0.980 226 T CB 0.716 69.587 68.868 0.005 0.000 1.044 226 T HN 0.315 nan 8.240 nan 0.000 0.501 227 G N 1.922 110.724 108.800 0.003 0.000 2.162 227 G HA2 -0.240 3.724 3.960 0.007 0.000 0.260 227 G HA3 -0.240 3.724 3.960 0.007 0.000 0.260 227 G C -0.181 174.724 174.900 0.008 0.000 0.976 227 G CA -0.027 45.074 45.100 0.002 0.000 0.655 227 G HN 0.616 nan 8.290 nan 0.000 0.533 228 N N 0.894 119.602 118.700 0.013 0.000 2.456 228 N HA 0.476 5.220 4.740 0.007 0.000 0.288 228 N C 0.236 175.758 175.510 0.019 0.000 1.059 228 N CA 0.006 53.068 53.050 0.019 0.000 0.946 228 N CB 1.127 39.626 38.487 0.020 0.000 1.150 228 N HN 0.113 nan 8.380 nan 0.000 0.479 229 T N 2.266 116.834 114.554 0.024 0.000 2.902 229 T HA 0.075 4.429 4.350 0.007 0.000 0.301 229 T C 0.758 175.466 174.700 0.013 0.000 1.012 229 T CA 0.003 62.117 62.100 0.024 0.000 1.151 229 T CB 0.204 69.091 68.868 0.032 0.000 0.946 229 T HN 0.122 nan 8.240 nan 0.000 0.542 230 R N 4.825 125.328 120.500 0.004 0.000 2.343 230 R HA 0.097 4.441 4.340 0.007 0.000 0.326 230 R C -1.638 174.654 176.300 -0.013 0.000 1.055 230 R CA -1.530 54.567 56.100 -0.004 0.000 0.961 230 R CB 0.341 30.635 30.300 -0.010 0.000 0.978 230 R HN 0.442 nan 8.270 nan 0.000 0.443 231 P HA -0.220 nan 4.420 nan 0.000 0.220 231 P C 0.929 178.212 177.300 -0.029 0.000 1.148 231 P CA 1.072 64.163 63.100 -0.015 0.000 0.803 231 P CB 0.220 31.917 31.700 -0.005 0.000 0.782 232 E N -0.222 119.962 120.200 -0.027 0.000 2.208 232 E HA -0.179 4.175 4.350 0.007 0.000 0.193 232 E C 0.957 177.527 176.600 -0.050 0.000 0.988 232 E CA 1.219 57.599 56.400 -0.034 0.000 0.828 232 E CB -1.101 28.583 29.700 -0.026 0.000 0.763 232 E HN 0.208 nan 8.360 nan 0.000 0.478 233 D N 1.160 121.529 120.400 -0.052 0.000 2.178 233 D HA -0.065 4.579 4.640 0.007 0.000 0.202 233 D C 2.150 178.382 176.300 -0.114 0.000 0.974 233 D CA 0.835 54.789 54.000 -0.075 0.000 0.841 233 D CB -0.020 40.744 40.800 -0.060 0.000 0.953 233 D HN 0.080 nan 8.370 nan 0.000 0.478 234 V N 0.990 120.848 119.914 -0.094 0.000 2.358 234 V HA -0.170 3.954 4.120 0.007 0.000 0.246 234 V C 2.448 178.470 176.094 -0.120 0.000 1.047 234 V CA 1.203 63.436 62.300 -0.112 0.000 1.035 234 V CB -0.335 31.447 31.823 -0.068 0.000 0.658 234 V HN 0.151 nan 8.190 nan 0.000 0.452 235 K N 0.107 120.454 120.400 -0.089 0.000 2.063 235 K HA -0.192 4.132 4.320 0.007 0.000 0.208 235 K C 2.160 178.700 176.600 -0.101 0.000 1.048 235 K CA 2.120 58.356 56.287 -0.085 0.000 0.928 235 K CB -0.479 31.984 32.500 -0.060 0.000 0.713 235 K HN 0.506 nan 8.250 nan 0.000 0.442 236 T N 2.154 116.644 114.554 -0.107 0.000 2.746 236 T HA -0.101 4.253 4.350 0.007 0.000 0.267 236 T C 1.983 176.584 174.700 -0.164 0.000 1.039 236 T CA 1.202 63.237 62.100 -0.108 0.000 1.142 236 T CB -0.108 68.702 68.868 -0.096 0.000 0.866 236 T HN 0.153 nan 8.240 nan 0.000 0.444 237 L N 0.302 121.364 121.223 -0.268 0.000 1.994 237 L HA -0.084 4.260 4.340 0.007 0.000 0.208 237 L C 2.464 179.176 176.870 -0.263 0.000 1.071 237 L CA 0.859 55.415 54.840 -0.473 0.000 0.745 237 L CB -0.697 40.959 42.059 -0.673 0.000 0.892 237 L HN 0.199 nan 8.230 nan 0.000 0.431 238 L N 0.228 121.337 121.223 -0.189 0.000 1.997 238 L HA -0.310 4.034 4.340 0.007 0.000 0.216 238 L C 2.137 178.909 176.870 -0.162 0.000 1.074 238 L CA 2.042 56.789 54.840 -0.155 0.000 0.763 238 L CB -0.813 41.173 42.059 -0.122 0.000 0.890 238 L HN 0.261 nan 8.230 nan 0.000 0.434 239 D N -0.536 119.792 120.400 -0.120 0.000 2.123 239 D HA -0.209 4.434 4.640 0.007 0.000 0.196 239 D C 2.330 178.595 176.300 -0.059 0.000 0.992 239 D CA 1.860 55.805 54.000 -0.091 0.000 0.833 239 D CB -0.198 40.566 40.800 -0.061 0.000 0.954 239 D HN 0.466 nan 8.370 nan 0.000 0.455 240 I N 0.327 120.890 120.570 -0.011 0.000 2.226 240 I HA -0.234 3.940 4.170 0.007 0.000 0.245 240 I C 2.430 178.594 176.117 0.078 0.000 1.100 240 I CA 0.561 61.911 61.300 0.083 0.000 1.374 240 I CB -0.190 37.955 38.000 0.242 0.000 1.057 240 I HN -0.105 nan 8.210 nan 0.000 0.413 241 V N 0.989 120.945 119.914 0.071 0.000 2.287 241 V HA -0.323 3.801 4.120 0.007 0.000 0.248 241 V C 2.400 178.385 176.094 -0.181 0.000 1.053 241 V CA 1.955 64.246 62.300 -0.016 0.000 1.027 241 V CB -0.708 31.066 31.823 -0.081 0.000 0.646 241 V HN 0.400 nan 8.190 nan 0.000 0.447 242 K N -0.203 119.992 120.400 -0.341 0.000 2.209 242 K HA -0.212 4.112 4.320 0.007 0.000 0.204 242 K C 2.247 178.823 176.600 -0.040 0.000 1.048 242 K CA 1.344 57.448 56.287 -0.305 0.000 0.940 242 K CB -0.167 32.169 32.500 -0.273 0.000 0.729 242 K HN 0.395 nan 8.250 nan 0.000 0.451 243 K N 1.489 121.871 120.400 -0.029 0.000 2.057 243 K HA -0.105 4.219 4.320 0.007 0.000 0.206 243 K C 2.035 178.651 176.600 0.027 0.000 1.050 243 K CA 1.355 57.648 56.287 0.010 0.000 0.935 243 K CB 0.056 32.563 32.500 0.012 0.000 0.715 243 K HN 0.249 nan 8.250 nan 0.000 0.439 244 I N -2.034 118.553 120.570 0.028 0.000 3.462 244 I HA 0.117 4.290 4.170 0.007 0.000 0.290 244 I C -0.019 176.123 176.117 0.041 0.000 1.236 244 I CA -0.236 61.080 61.300 0.027 0.000 1.418 244 I CB 0.625 38.632 38.000 0.011 0.000 1.102 244 I HN -0.271 nan 8.210 nan 0.000 0.441 245 V N 3.729 123.693 119.914 0.084 0.000 2.339 245 V HA 0.342 4.466 4.120 0.007 0.000 0.261 245 V C -0.101 176.074 176.094 0.135 0.000 1.058 245 V CA -0.003 62.371 62.300 0.124 0.000 0.897 245 V CB 0.086 32.049 31.823 0.233 0.000 1.052 245 V HN 0.422 nan 8.190 nan 0.000 0.480 246 Q N 0.000 119.834 119.800 0.057 0.000 2.315 246 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 246 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 246 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481