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 3kbo_1_C DATA FIRST_RESID 2 DATA SEQUENCE EIIFYHPTFN AAWWVNALEK ALPHARVREW KVGDNNPADY ALVWQPPVEX DATA SEQUENCE LAGRRLKAVF VLGAGVDAIL SKLNAHPEXL DASIPLFRLE DTGXGLQXQE DATA SEQUENCE YAVSQVLHWF RRFDDYQALK NQALWKPLPE YTREEFSVGI XGAGVLGAKV DATA SEQUENCE AESLQAWGFP LRCWSRSRKS WPGVESYVGR EELRAFLNQT RVLINLLPNT DATA SEQUENCE AQTVGIINSE LLDQLPDGAY VLNLARGVHV QEADLLAALD SGKLKGAXLD DATA SEQUENCE VFSQEPLPQE SPLWRHPRVA XTPHIAAVTR PAEAIDYISR TITQLEKGEP DATA SEQUENCE VTGQVDRARG Y 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.726 176.600 0.209 0.000 1.382 2 E CA 0.000 56.491 56.400 0.152 0.000 0.976 2 E CB 0.000 29.767 29.700 0.111 0.000 0.812 3 I N 3.798 124.500 120.570 0.221 0.000 2.465 3 I HA 0.501 4.672 4.170 0.002 0.000 0.291 3 I C 0.388 176.668 176.117 0.272 0.000 1.014 3 I CA -1.098 60.367 61.300 0.275 0.000 1.093 3 I CB 1.729 39.886 38.000 0.262 0.000 1.267 3 I HN 0.405 nan 8.210 nan 0.000 0.431 4 I N 2.410 123.161 120.570 0.302 0.000 2.562 4 I HA 0.640 4.811 4.170 0.002 0.000 0.301 4 I C -1.469 174.897 176.117 0.416 0.000 1.003 4 I CA -0.580 60.929 61.300 0.348 0.000 1.127 4 I CB 2.099 40.303 38.000 0.339 0.000 1.304 4 I HN 0.498 nan 8.210 nan 0.000 0.446 5 F N 6.249 126.375 119.950 0.294 0.000 2.556 5 F HA 0.647 5.175 4.527 0.001 0.000 0.314 5 F C -1.867 174.146 175.800 0.356 0.000 1.106 5 F CA -0.714 57.453 58.000 0.278 0.000 0.911 5 F CB 1.859 41.002 39.000 0.239 0.000 1.190 5 F HN 0.609 nan 8.300 nan 0.000 0.448 6 Y N 6.497 126.482 120.300 -0.526 0.000 2.433 6 Y HA 0.500 5.051 4.550 0.001 0.000 0.337 6 Y C -1.865 173.698 175.900 -0.561 0.000 1.026 6 Y CA -0.561 57.349 58.100 -0.316 0.000 1.037 6 Y CB 0.950 39.377 38.460 -0.055 0.000 1.245 6 Y HN 0.767 nan 8.280 nan 0.000 0.443 7 H N 7.328 125.688 119.070 -1.183 0.000 3.087 7 H HA 0.302 4.859 4.556 0.001 0.000 0.348 7 H C -2.558 172.329 175.328 -0.736 0.000 1.092 7 H CA -1.727 53.811 56.048 -0.851 0.000 1.285 7 H CB 3.152 32.479 29.762 -0.725 0.000 1.875 7 H HN 0.529 nan 8.280 nan 0.000 0.512 8 P HA -0.006 nan 4.420 nan 0.000 0.236 8 P C 0.871 178.201 177.300 0.050 0.000 1.177 8 P CA 1.032 64.008 63.100 -0.207 0.000 0.773 8 P CB 0.539 32.186 31.700 -0.088 0.000 0.878 9 T N -6.641 108.076 114.554 0.272 0.000 3.010 9 T HA 0.186 4.537 4.350 0.002 0.000 0.253 9 T C 0.518 175.434 174.700 0.360 0.000 0.939 9 T CA -0.261 62.006 62.100 0.279 0.000 0.910 9 T CB -0.463 68.563 68.868 0.264 0.000 1.226 9 T HN -0.289 nan 8.240 nan 0.000 0.508 10 F N 3.653 123.607 119.950 0.006 0.000 2.545 10 F HA 0.431 4.958 4.527 0.001 0.000 0.348 10 F C 0.984 176.850 175.800 0.111 0.000 1.163 10 F CA -1.674 56.248 58.000 -0.131 0.000 1.331 10 F CB -0.070 38.555 39.000 -0.626 0.000 1.138 10 F HN 0.141 nan 8.300 nan 0.000 0.602 11 N N 1.738 120.640 118.700 0.338 0.000 2.400 11 N HA 0.182 4.923 4.740 0.002 0.000 0.267 11 N C 0.610 176.366 175.510 0.410 0.000 1.208 11 N CA 0.345 53.581 53.050 0.309 0.000 0.951 11 N CB 0.834 39.456 38.487 0.225 0.000 1.227 11 N HN 0.615 nan 8.380 nan 0.000 0.488 12 A N 4.426 127.435 122.820 0.315 0.000 1.908 12 A HA -0.120 4.201 4.320 0.002 0.000 0.218 12 A C 2.147 179.787 177.584 0.094 0.000 1.181 12 A CA 1.873 54.035 52.037 0.207 0.000 0.627 12 A CB -1.066 18.109 19.000 0.292 0.000 0.818 12 A HN 0.740 nan 8.150 nan 0.000 0.445 13 A N -1.532 121.371 122.820 0.139 0.000 1.892 13 A HA -0.229 4.092 4.320 0.002 0.000 0.218 13 A C 2.023 179.649 177.584 0.070 0.000 1.188 13 A CA 1.694 53.781 52.037 0.083 0.000 0.631 13 A CB -1.032 18.019 19.000 0.085 0.000 0.822 13 A HN 0.860 nan 8.150 nan 0.000 0.447 14 W N -0.789 120.501 121.300 -0.017 0.000 2.335 14 W HA -0.202 4.459 4.660 0.002 0.000 0.311 14 W C 1.924 178.341 176.519 -0.171 0.000 1.213 14 W CA 1.978 59.262 57.345 -0.101 0.000 1.274 14 W CB -0.396 28.984 29.460 -0.133 0.000 1.148 14 W HN 0.454 nan 8.180 nan 0.000 0.498 15 W N -0.456 120.890 121.300 0.077 0.000 2.358 15 W HA -0.159 4.501 4.660 0.001 0.000 0.303 15 W C 2.382 178.682 176.519 -0.366 0.000 1.208 15 W CA 1.863 59.113 57.345 -0.159 0.000 1.274 15 W CB -1.248 27.891 29.460 -0.535 0.000 1.138 15 W HN -0.343 nan 8.180 nan 0.000 0.515 16 V N 0.573 120.393 119.914 -0.156 0.000 2.287 16 V HA -0.365 3.756 4.120 0.002 0.000 0.248 16 V C 2.015 178.014 176.094 -0.159 0.000 1.053 16 V CA 2.398 64.624 62.300 -0.123 0.000 1.027 16 V CB -1.138 30.648 31.823 -0.063 0.000 0.646 16 V HN 0.273 nan 8.190 nan 0.000 0.447 17 N N 0.297 118.859 118.700 -0.230 0.000 2.058 17 N HA -0.152 4.589 4.740 0.002 0.000 0.191 17 N C 1.777 177.046 175.510 -0.401 0.000 1.037 17 N CA 1.696 54.572 53.050 -0.291 0.000 0.848 17 N CB -0.390 37.898 38.487 -0.332 0.000 1.021 17 N HN 0.393 nan 8.380 nan 0.000 0.422 18 A N 0.077 122.497 122.820 -0.668 0.000 1.940 18 A HA -0.120 4.201 4.320 0.002 0.000 0.219 18 A C 2.134 179.488 177.584 -0.384 0.000 1.176 18 A CA 1.256 52.858 52.037 -0.725 0.000 0.631 18 A CB -0.858 17.374 19.000 -1.281 0.000 0.814 18 A HN 0.407 nan 8.150 nan 0.000 0.446 19 L N -0.308 120.761 121.223 -0.256 0.000 2.109 19 L HA -0.046 4.295 4.340 0.002 0.000 0.207 19 L C 2.200 179.002 176.870 -0.113 0.000 1.086 19 L CA 1.990 56.752 54.840 -0.130 0.000 0.760 19 L CB -0.510 41.532 42.059 -0.029 0.000 0.910 19 L HN 0.491 nan 8.230 nan 0.000 0.437 20 E N -0.760 119.370 120.200 -0.117 0.000 2.106 20 E HA -0.230 4.121 4.350 0.002 0.000 0.192 20 E C 2.082 178.620 176.600 -0.104 0.000 0.984 20 E CA 1.116 57.463 56.400 -0.088 0.000 0.806 20 E CB 0.019 29.672 29.700 -0.078 0.000 0.750 20 E HN 0.451 nan 8.360 nan 0.000 0.458 21 K N 0.344 120.653 120.400 -0.152 0.000 2.057 21 K HA -0.058 4.263 4.320 0.002 0.000 0.206 21 K C 2.109 178.635 176.600 -0.124 0.000 1.050 21 K CA 0.998 57.198 56.287 -0.144 0.000 0.935 21 K CB -0.034 32.354 32.500 -0.188 0.000 0.715 21 K HN 0.022 nan 8.250 nan 0.000 0.439 22 A N 0.876 123.612 122.820 -0.140 0.000 1.969 22 A HA -0.021 4.300 4.320 0.002 0.000 0.218 22 A C 0.986 178.516 177.584 -0.090 0.000 1.169 22 A CA 0.937 52.905 52.037 -0.116 0.000 0.635 22 A CB -0.082 18.841 19.000 -0.128 0.000 0.810 22 A HN 0.161 nan 8.150 nan 0.000 0.445 23 L N -0.347 120.828 121.223 -0.079 0.000 2.408 23 L HA 0.276 4.617 4.340 0.002 0.000 0.257 23 L C -2.147 174.716 176.870 -0.012 0.000 1.053 23 L CA -1.640 53.172 54.840 -0.046 0.000 0.922 23 L CB 1.852 43.880 42.059 -0.052 0.000 1.261 23 L HN 0.049 nan 8.230 nan 0.000 0.458 24 P HA -0.169 nan 4.420 nan 0.000 0.219 24 P C 0.944 178.267 177.300 0.037 0.000 1.146 24 P CA 1.266 64.371 63.100 0.007 0.000 0.808 24 P CB 0.121 31.826 31.700 0.010 0.000 0.779 25 H N -1.075 117.984 119.070 -0.017 0.000 2.538 25 H HA 0.494 5.051 4.556 0.002 0.000 0.286 25 H C -0.039 175.297 175.328 0.014 0.000 1.035 25 H CA -0.340 55.708 56.048 -0.000 0.000 1.169 25 H CB -0.284 29.480 29.762 0.004 0.000 1.417 25 H HN -0.013 nan 8.280 nan 0.000 0.567 26 A N 0.522 123.381 122.820 0.064 0.000 2.337 26 A HA 0.622 4.943 4.320 0.002 0.000 0.329 26 A C -0.400 177.200 177.584 0.026 0.000 1.146 26 A CA -0.914 51.162 52.037 0.064 0.000 0.800 26 A CB 0.958 19.997 19.000 0.065 0.000 1.220 26 A HN 0.279 nan 8.150 nan 0.000 0.472 27 R N 1.680 122.210 120.500 0.049 0.000 2.239 27 R HA 0.477 4.818 4.340 0.002 0.000 0.332 27 R C -1.202 175.147 176.300 0.081 0.000 0.988 27 R CA -0.229 55.898 56.100 0.045 0.000 0.859 27 R CB 0.995 31.320 30.300 0.042 0.000 1.148 27 R HN 0.477 nan 8.270 nan 0.000 0.482 28 V N 4.569 124.526 119.914 0.071 0.000 2.581 28 V HA 0.619 4.740 4.120 0.002 0.000 0.303 28 V C 0.217 176.377 176.094 0.111 0.000 1.041 28 V CA -0.906 61.458 62.300 0.107 0.000 0.907 28 V CB 2.181 34.052 31.823 0.080 0.000 0.994 28 V HN 0.712 nan 8.190 nan 0.000 0.442 29 R N 1.887 122.489 120.500 0.170 0.000 2.668 29 R HA 0.571 4.912 4.340 0.002 0.000 0.272 29 R C -0.900 175.564 176.300 0.274 0.000 1.019 29 R CA -0.809 55.396 56.100 0.174 0.000 0.894 29 R CB 2.183 32.570 30.300 0.146 0.000 1.228 29 R HN 0.691 nan 8.270 nan 0.000 0.460 30 E N 2.460 122.819 120.200 0.265 0.000 2.290 30 E HA 0.001 4.352 4.350 0.002 0.000 0.277 30 E C -1.120 175.696 176.600 0.360 0.000 1.035 30 E CA -0.587 56.046 56.400 0.389 0.000 0.873 30 E CB 0.640 30.531 29.700 0.318 0.000 1.029 30 E HN 0.516 nan 8.360 nan 0.000 0.419 31 W N 6.177 127.647 121.300 0.282 0.000 2.238 31 W HA 0.132 4.794 4.660 0.003 0.000 0.321 31 W C -0.491 176.157 176.519 0.216 0.000 1.293 31 W CA -0.001 57.470 57.345 0.210 0.000 1.204 31 W CB 0.438 30.007 29.460 0.181 0.000 1.167 31 W HN 0.414 nan 8.180 nan 0.000 0.553 32 K N 4.014 123.935 120.400 -0.800 0.000 2.509 32 K HA 0.588 4.909 4.320 0.002 0.000 0.266 32 K C -0.575 175.136 176.600 -1.482 0.000 0.987 32 K CA -1.168 54.602 56.287 -0.861 0.000 0.868 32 K CB 0.959 33.294 32.500 -0.275 0.000 1.421 32 K HN 0.375 nan 8.250 nan 0.000 0.444 33 V N -0.906 118.431 119.914 -0.961 0.000 2.681 33 V HA 0.301 4.422 4.120 0.002 0.000 0.306 33 V C 0.994 176.856 176.094 -0.386 0.000 1.077 33 V CA 1.145 63.096 62.300 -0.582 0.000 1.224 33 V CB -0.469 31.229 31.823 -0.208 0.000 0.879 33 V HN 1.199 nan 8.190 nan 0.000 0.494 34 G N 2.660 111.317 108.800 -0.238 0.000 2.194 34 G HA2 -0.226 3.735 3.960 0.002 0.000 0.236 34 G HA3 -0.226 3.735 3.960 0.002 0.000 0.236 34 G C 0.054 174.887 174.900 -0.112 0.000 0.987 34 G CA 0.195 45.219 45.100 -0.126 0.000 0.635 34 G HN 1.154 nan 8.290 nan 0.000 0.520 35 D N 1.219 121.488 120.400 -0.219 0.000 2.393 35 D HA 0.381 5.022 4.640 0.002 0.000 0.232 35 D C 0.537 176.944 176.300 0.178 0.000 1.192 35 D CA -0.370 53.579 54.000 -0.085 0.000 0.882 35 D CB -0.113 40.524 40.800 -0.272 0.000 1.038 35 D HN 0.242 nan 8.370 nan 0.000 0.499 36 N N 3.250 122.024 118.700 0.124 0.000 2.351 36 N HA 0.079 4.820 4.740 0.002 0.000 0.254 36 N C -0.618 174.951 175.510 0.099 0.000 1.241 36 N CA -0.358 52.774 53.050 0.137 0.000 0.883 36 N CB 0.199 38.744 38.487 0.096 0.000 1.202 36 N HN 0.394 nan 8.380 nan 0.000 0.512 37 N N 1.326 120.086 118.700 0.100 0.000 2.493 37 N HA 0.314 5.055 4.740 0.002 0.000 0.275 37 N C -2.458 173.104 175.510 0.087 0.000 1.186 37 N CA -1.037 52.060 53.050 0.078 0.000 0.978 37 N CB 0.449 38.976 38.487 0.067 0.000 1.184 37 N HN -0.039 nan 8.380 nan 0.000 0.487 38 P HA 0.153 nan 4.420 nan 0.000 0.269 38 P C -1.375 175.971 177.300 0.077 0.000 1.211 38 P CA -0.027 63.108 63.100 0.059 0.000 0.781 38 P CB 0.546 32.272 31.700 0.043 0.000 0.877 39 A N 1.222 124.079 122.820 0.062 0.000 2.566 39 A HA 0.401 4.722 4.320 0.002 0.000 0.297 39 A C -0.018 177.572 177.584 0.009 0.000 1.059 39 A CA -0.517 51.565 52.037 0.075 0.000 0.691 39 A CB 0.983 20.049 19.000 0.110 0.000 1.282 39 A HN 0.449 nan 8.150 nan 0.000 0.401 40 D N -0.299 120.092 120.400 -0.015 0.000 2.394 40 D HA 0.169 4.810 4.640 0.002 0.000 0.226 40 D C -0.631 175.383 176.300 -0.476 0.000 0.990 40 D CA 1.694 55.538 54.000 -0.260 0.000 0.902 40 D CB 0.335 40.977 40.800 -0.263 0.000 1.038 40 D HN 0.536 nan 8.370 nan 0.000 0.499 41 Y N -0.200 120.195 120.300 0.158 0.000 2.524 41 Y HA 0.571 5.122 4.550 0.002 0.000 0.347 41 Y C -0.488 175.547 175.900 0.225 0.000 1.005 41 Y CA -1.303 56.931 58.100 0.223 0.000 1.025 41 Y CB 2.220 40.848 38.460 0.281 0.000 1.275 41 Y HN -0.209 nan 8.280 nan 0.000 0.460 42 A N 2.481 125.546 122.820 0.408 0.000 2.374 42 A HA 0.822 5.143 4.320 0.002 0.000 0.305 42 A C -2.065 175.739 177.584 0.368 0.000 1.053 42 A CA -0.606 51.611 52.037 0.300 0.000 0.726 42 A CB 0.906 19.988 19.000 0.136 0.000 1.229 42 A HN 0.553 nan 8.150 nan 0.000 0.431 43 L N 2.629 124.046 121.223 0.323 0.000 2.305 43 L HA 0.711 5.052 4.340 0.002 0.000 0.284 43 L C 0.059 176.977 176.870 0.080 0.000 1.013 43 L CA -0.314 54.706 54.840 0.301 0.000 0.819 43 L CB 1.508 43.802 42.059 0.392 0.000 1.227 43 L HN 0.808 nan 8.230 nan 0.000 0.417 44 V N -0.490 119.481 119.914 0.095 0.000 3.159 44 V HA 0.707 4.827 4.120 0.002 0.000 0.308 44 V C -1.846 174.330 176.094 0.136 0.000 1.190 44 V CA -0.757 61.563 62.300 0.033 0.000 1.037 44 V CB 2.623 34.444 31.823 -0.003 0.000 1.060 44 V HN 0.862 nan 8.190 nan 0.000 0.437 45 W N 2.941 124.138 121.300 -0.172 0.000 3.544 45 W HA 0.400 5.060 4.660 0.001 0.000 0.326 45 W C -0.635 175.777 176.519 -0.178 0.000 1.137 45 W CA -0.248 56.941 57.345 -0.260 0.000 1.252 45 W CB 1.813 30.939 29.460 -0.556 0.000 1.302 45 W HN 1.034 nan 8.180 nan 0.000 0.467 46 Q N 3.057 122.391 119.800 -0.777 0.000 2.451 46 Q HA -0.202 4.139 4.340 0.002 0.000 0.305 46 Q C -2.313 173.521 176.000 -0.277 0.000 1.345 46 Q CA 0.467 55.956 55.803 -0.523 0.000 0.854 46 Q CB -1.084 27.376 28.738 -0.464 0.000 1.162 46 Q HN 0.148 nan 8.270 nan 0.000 0.440 47 P HA 0.211 nan 4.420 nan 0.000 0.276 47 P C -2.356 174.619 177.300 -0.541 0.000 1.230 47 P CA -1.181 61.578 63.100 -0.569 0.000 0.776 47 P CB 0.506 31.922 31.700 -0.473 0.000 0.888 48 P HA 0.006 nan 4.420 nan 0.000 0.269 48 P C 1.297 178.327 177.300 -0.450 0.000 1.209 48 P CA -0.119 62.719 63.100 -0.436 0.000 0.776 48 P CB 0.356 31.855 31.700 -0.335 0.000 0.876 49 V N 0.693 120.383 119.914 -0.374 0.000 2.392 49 V HA -0.206 3.915 4.120 0.002 0.000 0.249 49 V C 1.570 177.490 176.094 -0.291 0.000 1.059 49 V CA 1.720 63.807 62.300 -0.356 0.000 1.051 49 V CB -1.215 30.344 31.823 -0.440 0.000 0.658 49 V HN 0.694 nan 8.190 nan 0.000 0.455 53 A N 1.149 123.887 122.820 -0.137 0.000 2.573 53 A HA 0.347 4.668 4.320 0.002 0.000 0.250 53 A C 1.553 179.108 177.584 -0.049 0.000 1.049 53 A CA 1.424 53.411 52.037 -0.082 0.000 0.767 53 A CB -0.559 18.395 19.000 -0.076 0.000 0.965 53 A HN 1.014 nan 8.150 nan 0.000 0.514 54 G N 2.348 111.125 108.800 -0.038 0.000 2.189 54 G HA2 -0.281 3.680 3.960 0.002 0.000 0.267 54 G HA3 -0.281 3.680 3.960 0.002 0.000 0.267 54 G C 0.464 175.351 174.900 -0.020 0.000 0.975 54 G CA 0.707 45.793 45.100 -0.023 0.000 0.644 54 G HN 0.957 nan 8.290 nan 0.000 0.537 55 R N 0.104 120.587 120.500 -0.029 0.000 2.490 55 R HA 0.437 4.778 4.340 0.002 0.000 0.280 55 R C 0.431 176.716 176.300 -0.026 0.000 1.077 55 R CA -0.386 55.701 56.100 -0.022 0.000 1.065 55 R CB 0.466 30.750 30.300 -0.027 0.000 1.003 55 R HN 0.231 nan 8.270 nan 0.000 0.470 56 R N 3.590 124.076 120.500 -0.022 0.000 2.287 56 R HA 0.265 4.606 4.340 0.002 0.000 0.327 56 R C -0.534 175.738 176.300 -0.047 0.000 1.109 56 R CA -0.218 55.864 56.100 -0.030 0.000 1.013 56 R CB 0.369 30.655 30.300 -0.023 0.000 1.126 56 R HN 0.289 nan 8.270 nan 0.000 0.503 57 L N 2.024 123.214 121.223 -0.055 0.000 2.330 57 L HA 0.381 4.722 4.340 0.002 0.000 0.271 57 L C 1.138 177.943 176.870 -0.109 0.000 1.013 57 L CA -0.672 54.117 54.840 -0.086 0.000 0.816 57 L CB 1.922 43.956 42.059 -0.042 0.000 1.287 57 L HN 0.419 nan 8.230 nan 0.000 0.435 58 K N 1.202 121.466 120.400 -0.226 0.000 2.314 58 K HA 0.375 4.696 4.320 0.002 0.000 0.198 58 K C 0.065 176.682 176.600 0.028 0.000 1.045 58 K CA 0.406 56.593 56.287 -0.168 0.000 0.988 58 K CB 0.552 32.832 32.500 -0.366 0.000 0.783 58 K HN 0.657 nan 8.250 nan 0.000 0.484 59 A N 0.261 123.129 122.820 0.080 0.000 2.583 59 A HA 0.492 4.812 4.320 0.002 0.000 0.292 59 A C -1.658 176.024 177.584 0.165 0.000 1.045 59 A CA -0.738 51.413 52.037 0.190 0.000 0.672 59 A CB 1.395 20.591 19.000 0.326 0.000 1.283 59 A HN -0.116 nan 8.150 nan 0.000 0.419 60 V N 0.887 120.820 119.914 0.032 0.000 2.588 60 V HA 0.608 4.729 4.120 0.002 0.000 0.304 60 V C -1.359 174.742 176.094 0.011 0.000 1.042 60 V CA -0.263 62.088 62.300 0.086 0.000 0.877 60 V CB 1.436 33.285 31.823 0.044 0.000 0.996 60 V HN 0.689 nan 8.190 nan 0.000 0.425 61 F N 3.437 123.560 119.950 0.288 0.000 2.375 61 F HA 0.515 5.043 4.527 0.001 0.000 0.361 61 F C 0.240 176.195 175.800 0.258 0.000 1.117 61 F CA -0.810 57.383 58.000 0.320 0.000 1.037 61 F CB 1.711 40.885 39.000 0.289 0.000 1.192 61 F HN 0.196 nan 8.300 nan 0.000 0.452 62 V N 5.130 125.279 119.914 0.391 0.000 2.508 62 V HA 0.056 4.177 4.120 0.002 0.000 0.281 62 V C 0.669 176.993 176.094 0.383 0.000 1.041 62 V CA -0.473 62.034 62.300 0.345 0.000 1.016 62 V CB 1.066 33.067 31.823 0.296 0.000 0.984 62 V HN 0.616 nan 8.190 nan 0.000 0.478 63 L N 5.544 126.977 121.223 0.350 0.000 2.873 63 L HA 0.524 4.865 4.340 0.002 0.000 0.236 63 L C 0.855 177.731 176.870 0.010 0.000 1.375 63 L CA 0.182 55.142 54.840 0.202 0.000 1.239 63 L CB -0.657 41.438 42.059 0.061 0.000 1.603 63 L HN 0.889 nan 8.230 nan 0.000 0.430 64 G N -1.501 107.366 108.800 0.113 0.000 2.576 64 G HA2 0.466 4.427 3.960 0.002 0.000 0.290 64 G HA3 0.466 4.427 3.960 0.002 0.000 0.290 64 G C 0.023 175.008 174.900 0.141 0.000 1.442 64 G CA 0.078 45.156 45.100 -0.037 0.000 0.792 64 G HN -0.003 nan 8.290 nan 0.000 0.491 65 A N -0.623 122.264 122.820 0.110 0.000 1.935 65 A HA 0.538 4.859 4.320 0.002 0.000 0.214 65 A C 1.614 179.308 177.584 0.184 0.000 1.178 65 A CA 1.637 53.754 52.037 0.134 0.000 0.640 65 A CB -0.600 18.460 19.000 0.101 0.000 0.825 65 A HN 1.732 nan 8.150 nan 0.000 0.447 66 G N -0.495 108.448 108.800 0.239 0.000 2.403 66 G HA2 0.435 4.396 3.960 0.002 0.000 0.259 66 G HA3 0.435 4.396 3.960 0.002 0.000 0.259 66 G C 0.343 175.421 174.900 0.296 0.000 1.244 66 G CA 0.482 45.742 45.100 0.267 0.000 0.849 66 G HN 0.968 nan 8.290 nan 0.000 0.532 67 V N -0.310 119.714 119.914 0.184 0.000 3.276 67 V HA 0.177 4.298 4.120 0.002 0.000 0.319 67 V C 1.187 177.308 176.094 0.044 0.000 1.476 67 V CA 0.658 63.026 62.300 0.113 0.000 1.097 67 V CB 0.239 32.125 31.823 0.105 0.000 0.988 67 V HN 0.686 nan 8.190 nan 0.000 0.473 68 D N 2.501 122.932 120.400 0.052 0.000 2.117 68 D HA -0.144 4.497 4.640 0.002 0.000 0.198 68 D C 1.934 178.212 176.300 -0.037 0.000 0.982 68 D CA 1.726 55.737 54.000 0.019 0.000 0.828 68 D CB 0.066 40.883 40.800 0.028 0.000 0.967 68 D HN 0.546 nan 8.370 nan 0.000 0.464 69 A N 1.195 123.967 122.820 -0.081 0.000 1.858 69 A HA -0.133 4.188 4.320 0.002 0.000 0.216 69 A C 2.372 179.856 177.584 -0.167 0.000 1.190 69 A CA 1.594 53.542 52.037 -0.148 0.000 0.617 69 A CB -0.935 17.915 19.000 -0.249 0.000 0.827 69 A HN 0.266 nan 8.150 nan 0.000 0.443 70 I N -0.005 120.443 120.570 -0.204 0.000 2.163 70 I HA -0.238 3.932 4.170 0.002 0.000 0.243 70 I C 2.189 178.247 176.117 -0.099 0.000 1.085 70 I CA 1.485 62.682 61.300 -0.172 0.000 1.347 70 I CB -0.273 37.636 38.000 -0.152 0.000 1.044 70 I HN 0.351 nan 8.210 nan 0.000 0.408 71 L N -0.767 120.417 121.223 -0.065 0.000 2.141 71 L HA -0.158 4.183 4.340 0.002 0.000 0.209 71 L C 2.601 179.447 176.870 -0.040 0.000 1.094 71 L CA 1.405 56.219 54.840 -0.043 0.000 0.763 71 L CB -0.715 41.332 42.059 -0.021 0.000 0.908 71 L HN 0.280 nan 8.230 nan 0.000 0.437 72 S N -0.046 115.628 115.700 -0.044 0.000 2.387 72 S HA -0.199 4.272 4.470 0.002 0.000 0.226 72 S C 2.066 176.650 174.600 -0.027 0.000 1.026 72 S CA 1.308 59.486 58.200 -0.037 0.000 0.972 72 S CB 0.014 63.191 63.200 -0.039 0.000 0.814 72 S HN 0.333 nan 8.310 nan 0.000 0.477 73 K N 0.267 120.649 120.400 -0.030 0.000 2.057 73 K HA -0.084 4.237 4.320 0.002 0.000 0.207 73 K C 2.125 178.758 176.600 0.055 0.000 1.049 73 K CA 1.431 57.735 56.287 0.028 0.000 0.931 73 K CB -0.379 32.088 32.500 -0.055 0.000 0.714 73 K HN 0.349 nan 8.250 nan 0.000 0.440 74 L N 2.524 123.741 121.223 -0.011 0.000 2.079 74 L HA -0.214 4.127 4.340 0.002 0.000 0.210 74 L C 2.037 178.898 176.870 -0.014 0.000 1.081 74 L CA 1.842 56.675 54.840 -0.012 0.000 0.752 74 L CB -1.016 41.018 42.059 -0.041 0.000 0.896 74 L HN 0.380 nan 8.230 nan 0.000 0.433 75 N N -0.320 118.362 118.700 -0.030 0.000 2.018 75 N HA -0.248 4.493 4.740 0.002 0.000 0.196 75 N C 1.702 177.164 175.510 -0.080 0.000 1.043 75 N CA 1.832 54.853 53.050 -0.048 0.000 0.856 75 N CB -0.061 38.398 38.487 -0.046 0.000 1.042 75 N HN 0.477 nan 8.380 nan 0.000 0.423 76 A N -0.176 122.575 122.820 -0.114 0.000 2.066 76 A HA -0.059 4.262 4.320 0.002 0.000 0.218 76 A C 0.380 177.682 177.584 -0.471 0.000 1.157 76 A CA 0.828 52.697 52.037 -0.279 0.000 0.670 76 A CB -0.190 18.618 19.000 -0.320 0.000 0.804 76 A HN 0.510 nan 8.150 nan 0.000 0.453 77 H N -0.861 118.173 119.070 -0.060 0.000 2.336 77 H HA 0.176 4.733 4.556 0.002 0.000 0.230 77 H C -2.045 173.245 175.328 -0.063 0.000 1.426 77 H CA -1.397 54.614 56.048 -0.062 0.000 1.359 77 H CB 0.551 30.268 29.762 -0.075 0.000 1.555 77 H HN 0.331 nan 8.280 nan 0.000 0.512 78 P HA -0.185 nan 4.420 nan 0.000 0.221 78 P C 0.906 178.205 177.300 -0.002 0.000 1.145 78 P CA 1.004 64.100 63.100 -0.006 0.000 0.795 78 P CB 0.524 32.209 31.700 -0.025 0.000 0.775 82 D N 3.179 123.552 120.400 -0.045 0.000 2.382 82 D HA 0.295 4.936 4.640 0.002 0.000 0.245 82 D C 0.930 177.203 176.300 -0.045 0.000 1.120 82 D CA 0.635 54.612 54.000 -0.040 0.000 0.890 82 D CB 2.215 42.995 40.800 -0.035 0.000 1.201 82 D HN 0.803 nan 8.370 nan 0.000 0.433 83 A N 3.040 125.834 122.820 -0.043 0.000 2.125 83 A HA -0.133 4.188 4.320 0.002 0.000 0.219 83 A C 2.097 179.650 177.584 -0.052 0.000 1.156 83 A CA 1.316 53.324 52.037 -0.049 0.000 0.671 83 A CB -0.201 18.773 19.000 -0.044 0.000 0.794 83 A HN 0.515 nan 8.150 nan 0.000 0.459 84 S N -0.882 114.792 115.700 -0.043 0.000 2.489 84 S HA 0.154 4.625 4.470 0.002 0.000 0.228 84 S C 0.582 175.156 174.600 -0.043 0.000 0.995 84 S CA -0.194 57.982 58.200 -0.039 0.000 0.934 84 S CB -0.460 62.723 63.200 -0.029 0.000 0.771 84 S HN 0.443 nan 8.310 nan 0.000 0.522 85 I N 4.040 124.580 120.570 -0.049 0.000 2.352 85 I HA 0.275 4.445 4.170 0.002 0.000 0.290 85 I C -2.121 173.947 176.117 -0.081 0.000 1.036 85 I CA -2.376 58.895 61.300 -0.048 0.000 1.336 85 I CB 1.121 39.095 38.000 -0.044 0.000 1.407 85 I HN 0.121 nan 8.210 nan 0.000 0.497 86 P HA 0.147 nan 4.420 nan 0.000 0.275 86 P C -0.992 176.139 177.300 -0.281 0.000 1.228 86 P CA -0.421 62.548 63.100 -0.220 0.000 0.786 86 P CB 1.437 33.011 31.700 -0.210 0.000 0.927 87 L N 3.517 124.484 121.223 -0.428 0.000 2.356 87 L HA 0.546 4.887 4.340 0.002 0.000 0.277 87 L C -1.211 175.366 176.870 -0.488 0.000 0.996 87 L CA -0.530 54.120 54.840 -0.318 0.000 0.822 87 L CB 0.522 42.473 42.059 -0.180 0.000 1.256 87 L HN 0.162 nan 8.230 nan 0.000 0.413 88 F N 3.856 123.730 119.950 -0.127 0.000 2.541 88 F HA 0.761 5.289 4.527 0.001 0.000 0.331 88 F C 0.412 176.298 175.800 0.143 0.000 1.057 88 F CA -0.618 57.391 58.000 0.014 0.000 0.975 88 F CB 1.520 40.534 39.000 0.023 0.000 1.246 88 F HN 0.507 nan 8.300 nan 0.000 0.484 89 R N 0.362 121.095 120.500 0.388 0.000 2.987 89 R HA 0.746 5.087 4.340 0.002 0.000 0.248 89 R C -1.887 174.554 176.300 0.236 0.000 1.264 89 R CA -1.006 55.270 56.100 0.294 0.000 1.026 89 R CB 1.052 31.470 30.300 0.197 0.000 1.286 89 R HN 0.618 nan 8.270 nan 0.000 0.483 90 L N 2.449 123.773 121.223 0.169 0.000 2.259 90 L HA 0.263 4.604 4.340 0.002 0.000 0.288 90 L C -0.124 176.742 176.870 -0.007 0.000 1.051 90 L CA -0.425 54.452 54.840 0.062 0.000 0.824 90 L CB 0.986 43.121 42.059 0.127 0.000 1.206 90 L HN 0.690 nan 8.230 nan 0.000 0.429 91 E N 2.985 123.106 120.200 -0.130 0.000 2.044 91 E HA 0.205 4.556 4.350 0.002 0.000 0.282 91 E C -0.373 176.186 176.600 -0.069 0.000 1.031 91 E CA -0.545 55.808 56.400 -0.077 0.000 0.824 91 E CB 1.473 31.140 29.700 -0.056 0.000 1.076 91 E HN 0.569 nan 8.360 nan 0.000 0.395 92 D N 3.387 123.779 120.400 -0.014 0.000 4.637 92 D HA -0.320 4.321 4.640 0.002 0.000 0.159 92 D C 0.329 176.636 176.300 0.011 0.000 0.667 92 D CA 4.052 58.051 54.000 -0.001 0.000 1.315 92 D CB -1.484 39.311 40.800 -0.009 0.000 0.805 92 D HN 1.081 nan 8.370 nan 0.000 0.532 93 T N -1.265 113.294 114.554 0.009 0.000 3.996 93 T HA 0.255 4.606 4.350 0.002 0.000 0.348 93 T C 1.531 176.254 174.700 0.038 0.000 0.757 93 T CA 1.978 64.101 62.100 0.039 0.000 1.898 93 T CB -2.458 66.453 68.868 0.072 0.000 1.861 93 T HN 2.197 nan 8.240 nan 0.000 0.821 97 L N 1.774 123.014 121.223 0.029 0.000 2.042 97 L HA 0.269 4.610 4.340 0.002 0.000 0.210 97 L C 1.539 178.441 176.870 0.053 0.000 1.076 97 L CA 1.824 56.687 54.840 0.037 0.000 0.749 97 L CB -0.812 41.264 42.059 0.029 0.000 0.893 97 L HN 0.436 nan 8.230 nan 0.000 0.432 101 E N 0.921 121.181 120.200 0.101 0.000 2.065 101 E HA -0.247 4.104 4.350 0.002 0.000 0.201 101 E C 1.477 178.129 176.600 0.086 0.000 1.016 101 E CA 1.931 58.381 56.400 0.083 0.000 0.818 101 E CB -0.130 29.610 29.700 0.067 0.000 0.749 101 E HN 0.284 nan 8.360 nan 0.000 0.453 102 Y N 0.447 120.739 120.300 -0.014 0.000 2.145 102 Y HA -0.267 4.284 4.550 0.002 0.000 0.286 102 Y C 2.343 178.199 175.900 -0.074 0.000 1.145 102 Y CA 1.296 59.369 58.100 -0.045 0.000 1.148 102 Y CB -0.070 38.371 38.460 -0.031 0.000 0.981 102 Y HN 0.061 nan 8.280 nan 0.000 0.507 103 A N -0.921 122.031 122.820 0.221 0.000 1.873 103 A HA -0.143 4.178 4.320 0.002 0.000 0.215 103 A C 2.245 179.846 177.584 0.029 0.000 1.186 103 A CA 1.772 53.877 52.037 0.112 0.000 0.616 103 A CB -1.226 17.824 19.000 0.082 0.000 0.823 103 A HN 0.316 nan 8.150 nan 0.000 0.442 104 V N -0.250 119.686 119.914 0.038 0.000 2.261 104 V HA -0.230 3.891 4.120 0.002 0.000 0.246 104 V C 2.843 178.870 176.094 -0.113 0.000 1.047 104 V CA 2.357 64.645 62.300 -0.020 0.000 1.015 104 V CB -0.920 30.944 31.823 0.069 0.000 0.642 104 V HN 0.686 nan 8.190 nan 0.000 0.446 105 S N -0.665 114.984 115.700 -0.085 0.000 2.365 105 S HA -0.347 4.124 4.470 0.002 0.000 0.225 105 S C 2.064 176.551 174.600 -0.189 0.000 1.039 105 S CA 2.464 60.587 58.200 -0.128 0.000 1.033 105 S CB -0.259 62.857 63.200 -0.139 0.000 0.887 105 S HN 0.594 nan 8.310 nan 0.000 0.447 106 Q N 0.290 119.946 119.800 -0.241 0.000 2.187 106 Q HA 0.127 4.468 4.340 0.002 0.000 0.199 106 Q C 2.001 177.769 176.000 -0.387 0.000 0.957 106 Q CA 1.355 56.889 55.803 -0.449 0.000 0.857 106 Q CB -0.443 27.969 28.738 -0.542 0.000 0.929 106 Q HN 0.447 nan 8.270 nan 0.000 0.453 107 V N 0.393 120.202 119.914 -0.176 0.000 2.407 107 V HA -0.237 3.884 4.120 0.002 0.000 0.248 107 V C 2.128 178.159 176.094 -0.104 0.000 1.055 107 V CA 1.535 63.788 62.300 -0.079 0.000 1.049 107 V CB -0.475 31.220 31.823 -0.214 0.000 0.662 107 V HN 0.358 nan 8.190 nan 0.000 0.455 108 L N -0.880 120.236 121.223 -0.178 0.000 2.109 108 L HA -0.149 4.192 4.340 0.002 0.000 0.207 108 L C 2.524 179.214 176.870 -0.300 0.000 1.086 108 L CA 1.712 56.444 54.840 -0.179 0.000 0.760 108 L CB -0.753 41.126 42.059 -0.301 0.000 0.910 108 L HN 0.425 nan 8.230 nan 0.000 0.437 109 H N -0.612 118.215 119.070 -0.405 0.000 2.319 109 H HA -0.252 4.305 4.556 0.002 0.000 0.297 109 H C 2.016 177.150 175.328 -0.323 0.000 1.097 109 H CA 2.345 58.111 56.048 -0.469 0.000 1.285 109 H CB 0.031 29.584 29.762 -0.348 0.000 1.368 109 H HN 0.234 nan 8.280 nan 0.000 0.495 110 W N -0.255 120.997 121.300 -0.079 0.000 2.409 110 W HA -0.135 4.526 4.660 0.002 0.000 0.299 110 W C 2.357 178.816 176.519 -0.100 0.000 1.203 110 W CA 0.715 57.997 57.345 -0.105 0.000 1.298 110 W CB -1.430 27.788 29.460 -0.402 0.000 1.127 110 W HN 0.247 nan 8.180 nan 0.000 0.528 111 F N 2.029 121.847 119.950 -0.221 0.000 2.126 111 F HA -0.199 4.329 4.527 0.002 0.000 0.299 111 F C 2.086 177.712 175.800 -0.290 0.000 1.096 111 F CA 1.742 59.336 58.000 -0.677 0.000 1.255 111 F CB -0.317 38.298 39.000 -0.643 0.000 0.997 111 F HN -0.321 nan 8.300 nan 0.000 0.479 112 R N 1.000 121.185 120.500 -0.525 0.000 2.313 112 R HA 0.110 4.451 4.340 0.002 0.000 0.199 112 R C 0.331 176.433 176.300 -0.331 0.000 0.958 112 R CA 0.353 56.089 56.100 -0.607 0.000 1.047 112 R CB -0.658 29.188 30.300 -0.756 0.000 0.955 112 R HN 0.441 nan 8.270 nan 0.000 0.481 113 R N -0.741 119.624 120.500 -0.225 0.000 3.776 113 R HA -0.158 4.183 4.340 0.002 0.000 0.312 113 R C 0.229 176.564 176.300 0.059 0.000 1.181 113 R CA 0.573 56.619 56.100 -0.090 0.000 0.836 113 R CB -2.220 27.863 30.300 -0.361 0.000 1.324 113 R HN 0.083 nan 8.270 nan 0.000 0.501 114 F N 1.587 121.428 119.950 -0.181 0.000 2.333 114 F HA -0.170 4.358 4.527 0.002 0.000 0.300 114 F C 2.561 178.268 175.800 -0.156 0.000 1.083 114 F CA 1.700 59.526 58.000 -0.290 0.000 1.395 114 F CB -0.528 37.916 39.000 -0.927 0.000 1.056 114 F HN 0.277 nan 8.300 nan 0.000 0.529 115 D N -0.237 120.272 120.400 0.181 0.000 2.091 115 D HA -0.174 4.467 4.640 0.002 0.000 0.199 115 D C 1.506 177.924 176.300 0.196 0.000 0.980 115 D CA 1.291 55.497 54.000 0.343 0.000 0.831 115 D CB -0.888 40.241 40.800 0.550 0.000 0.987 115 D HN 0.118 nan 8.370 nan 0.000 0.460 116 D N 0.221 120.672 120.400 0.085 0.000 2.106 116 D HA -0.185 4.456 4.640 0.002 0.000 0.191 116 D C 2.157 178.412 176.300 -0.075 0.000 0.997 116 D CA 1.059 55.022 54.000 -0.062 0.000 0.834 116 D CB -0.682 39.954 40.800 -0.274 0.000 0.956 116 D HN 0.284 nan 8.370 nan 0.000 0.448 117 Y N 1.075 121.396 120.300 0.035 0.000 2.207 117 Y HA -0.181 4.370 4.550 0.002 0.000 0.287 117 Y C 2.637 178.530 175.900 -0.013 0.000 1.156 117 Y CA 1.101 59.186 58.100 -0.026 0.000 1.182 117 Y CB -0.762 37.654 38.460 -0.074 0.000 0.979 117 Y HN 0.088 nan 8.280 nan 0.000 0.521 118 Q N 0.124 120.027 119.800 0.172 0.000 2.084 118 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 118 Q C 2.357 178.421 176.000 0.106 0.000 0.978 118 Q CA 1.601 57.480 55.803 0.127 0.000 0.844 118 Q CB -0.279 28.552 28.738 0.155 0.000 0.898 118 Q HN 0.421 nan 8.270 nan 0.000 0.426 119 A N 1.005 123.887 122.820 0.105 0.000 1.877 119 A HA -0.167 4.154 4.320 0.002 0.000 0.216 119 A C 2.093 179.717 177.584 0.066 0.000 1.186 119 A CA 1.431 53.516 52.037 0.080 0.000 0.620 119 A CB -0.838 18.204 19.000 0.070 0.000 0.822 119 A HN 0.475 nan 8.150 nan 0.000 0.443 120 L N -0.440 120.824 121.223 0.068 0.000 2.042 120 L HA -0.234 4.107 4.340 0.002 0.000 0.210 120 L C 2.665 179.581 176.870 0.077 0.000 1.076 120 L CA 1.980 56.863 54.840 0.071 0.000 0.749 120 L CB -0.470 41.642 42.059 0.088 0.000 0.893 120 L HN 0.518 nan 8.230 nan 0.000 0.432 121 K N 0.435 120.882 120.400 0.078 0.000 2.063 121 K HA -0.204 4.117 4.320 0.002 0.000 0.208 121 K C 1.540 178.176 176.600 0.060 0.000 1.048 121 K CA 1.724 58.050 56.287 0.064 0.000 0.928 121 K CB -0.052 32.476 32.500 0.048 0.000 0.713 121 K HN 0.300 nan 8.250 nan 0.000 0.442 122 N N 1.020 119.755 118.700 0.058 0.000 2.571 122 N HA -0.072 4.669 4.740 0.002 0.000 0.189 122 N C 0.700 176.238 175.510 0.046 0.000 1.154 122 N CA 0.729 53.809 53.050 0.050 0.000 0.907 122 N CB 0.364 38.882 38.487 0.051 0.000 0.977 122 N HN 0.437 nan 8.380 nan 0.000 0.449 123 Q N -0.753 119.078 119.800 0.051 0.000 2.246 123 Q HA 0.379 4.720 4.340 0.002 0.000 0.222 123 Q C 0.092 176.125 176.000 0.055 0.000 0.851 123 Q CA 0.155 55.986 55.803 0.048 0.000 0.945 123 Q CB 0.727 29.493 28.738 0.047 0.000 1.122 123 Q HN 0.243 nan 8.270 nan 0.000 0.508 124 A N 0.986 123.845 122.820 0.065 0.000 2.930 124 A HA -0.169 4.152 4.320 0.002 0.000 0.273 124 A C -0.452 177.193 177.584 0.101 0.000 1.435 124 A CA 0.361 52.444 52.037 0.077 0.000 0.780 124 A CB -1.793 17.241 19.000 0.057 0.000 1.034 124 A HN 0.263 nan 8.150 nan 0.000 0.562 125 L N 0.157 121.447 121.223 0.112 0.000 2.316 125 L HA 0.584 4.925 4.340 0.002 0.000 0.280 125 L C -0.068 176.912 176.870 0.183 0.000 1.006 125 L CA -0.753 54.168 54.840 0.135 0.000 0.836 125 L CB 0.884 42.998 42.059 0.092 0.000 1.221 125 L HN 0.466 nan 8.230 nan 0.000 0.418 126 W N 7.426 128.743 121.300 0.029 0.000 2.481 126 W HA 0.313 4.974 4.660 0.002 0.000 0.320 126 W C -0.739 175.805 176.519 0.041 0.000 1.209 126 W CA -0.543 56.818 57.345 0.027 0.000 1.400 126 W CB 0.705 30.168 29.460 0.006 0.000 1.361 126 W HN 0.677 nan 8.180 nan 0.000 0.456 127 K N 8.335 128.674 120.400 -0.101 0.000 2.740 127 K HA 0.284 4.605 4.320 0.002 0.000 0.246 127 K C -2.611 173.954 176.600 -0.059 0.000 1.021 127 K CA -1.369 54.903 56.287 -0.026 0.000 1.021 127 K CB 1.320 33.844 32.500 0.040 0.000 1.233 127 K HN 0.072 nan 8.250 nan 0.000 0.497 128 P HA 0.035 nan 4.420 nan 0.000 0.265 128 P C -0.827 176.490 177.300 0.028 0.000 1.193 128 P CA 0.050 63.125 63.100 -0.043 0.000 0.765 128 P CB 0.591 32.256 31.700 -0.058 0.000 0.823 129 L N 4.612 125.878 121.223 0.071 0.000 2.322 129 L HA 0.528 4.869 4.340 0.002 0.000 0.269 129 L C -1.956 174.844 176.870 -0.117 0.000 1.012 129 L CA -2.264 52.526 54.840 -0.083 0.000 0.815 129 L CB 1.009 42.897 42.059 -0.284 0.000 1.295 129 L HN 0.228 nan 8.230 nan 0.000 0.438 130 P HA 0.129 nan 4.420 nan 0.000 0.271 130 P C -1.008 176.122 177.300 -0.284 0.000 1.216 130 P CA -0.311 62.697 63.100 -0.154 0.000 0.776 130 P CB 0.452 32.088 31.700 -0.107 0.000 0.881 131 E N 1.409 121.485 120.200 -0.207 0.000 2.354 131 E HA 0.130 4.481 4.350 0.002 0.000 0.269 131 E C -0.492 175.988 176.600 -0.200 0.000 1.036 131 E CA -0.211 56.029 56.400 -0.267 0.000 0.876 131 E CB 0.287 29.904 29.700 -0.139 0.000 1.009 131 E HN 0.365 nan 8.360 nan 0.000 0.416 132 Y N 0.668 120.851 120.300 -0.194 0.000 2.316 132 Y HA 0.156 4.707 4.550 0.002 0.000 0.324 132 Y C 1.084 177.071 175.900 0.145 0.000 1.267 132 Y CA -0.785 57.313 58.100 -0.004 0.000 1.311 132 Y CB 1.033 39.514 38.460 0.035 0.000 1.267 132 Y HN 0.407 nan 8.280 nan 0.000 0.516 133 T N -1.881 112.952 114.554 0.465 0.000 2.945 133 T HA 0.440 4.791 4.350 0.002 0.000 0.286 133 T C 0.868 175.846 174.700 0.462 0.000 1.025 133 T CA -0.964 61.374 62.100 0.396 0.000 1.039 133 T CB 1.458 70.472 68.868 0.243 0.000 1.068 133 T HN 0.657 nan 8.240 nan 0.000 0.497 134 R N 0.276 120.944 120.500 0.281 0.000 2.152 134 R HA -0.076 4.265 4.340 0.002 0.000 0.232 134 R C 1.895 178.336 176.300 0.235 0.000 1.117 134 R CA 1.488 57.680 56.100 0.153 0.000 0.981 134 R CB -0.198 30.047 30.300 -0.092 0.000 0.870 134 R HN 0.706 nan 8.270 nan 0.000 0.451 135 E N 0.428 120.740 120.200 0.187 0.000 2.204 135 E HA -0.176 4.175 4.350 0.002 0.000 0.194 135 E C 1.249 177.942 176.600 0.154 0.000 0.989 135 E CA 1.262 57.750 56.400 0.147 0.000 0.824 135 E CB 0.027 29.792 29.700 0.107 0.000 0.756 135 E HN 0.552 nan 8.360 nan 0.000 0.477 136 E N -0.800 119.524 120.200 0.207 0.000 2.465 136 E HA 0.002 4.353 4.350 0.002 0.000 0.191 136 E C -0.098 176.607 176.600 0.175 0.000 1.053 136 E CA -0.121 56.373 56.400 0.157 0.000 0.869 136 E CB 0.043 29.841 29.700 0.164 0.000 0.977 136 E HN 0.132 nan 8.360 nan 0.000 0.483 137 F N 2.059 122.072 119.950 0.106 0.000 2.627 137 F HA 0.319 4.847 4.527 0.002 0.000 0.329 137 F C -0.450 175.388 175.800 0.063 0.000 1.378 137 F CA -0.628 57.427 58.000 0.093 0.000 1.134 137 F CB 0.884 40.032 39.000 0.247 0.000 1.229 137 F HN -0.178 nan 8.300 nan 0.000 0.537 138 S N 0.888 116.586 115.700 -0.004 0.000 2.549 138 S HA 0.368 4.839 4.470 0.002 0.000 0.279 138 S C -0.087 174.435 174.600 -0.131 0.000 1.321 138 S CA -0.413 57.779 58.200 -0.013 0.000 1.054 138 S CB 1.260 64.424 63.200 -0.061 0.000 0.899 138 S HN 0.094 nan 8.310 nan 0.000 0.497 139 V N 2.671 122.554 119.914 -0.051 0.000 2.427 139 V HA 0.653 4.774 4.120 0.002 0.000 0.286 139 V C 0.708 176.783 176.094 -0.030 0.000 1.034 139 V CA -0.604 61.649 62.300 -0.078 0.000 0.893 139 V CB 1.465 33.269 31.823 -0.032 0.000 0.982 139 V HN 0.945 nan 8.190 nan 0.000 0.452 140 G N 4.806 113.556 108.800 -0.084 0.000 2.422 140 G HA2 0.734 4.695 3.960 0.002 0.000 0.317 140 G HA3 0.734 4.695 3.960 0.002 0.000 0.317 140 G C -0.781 174.270 174.900 0.251 0.000 1.210 140 G CA -0.396 44.697 45.100 -0.010 0.000 0.930 140 G HN 0.569 nan 8.290 nan 0.000 0.468 144 A N 1.290 124.124 122.820 0.024 0.000 3.293 144 A HA 0.770 5.091 4.320 0.002 0.000 0.282 144 A C 1.140 178.909 177.584 0.308 0.000 1.394 144 A CA 0.497 52.658 52.037 0.207 0.000 1.118 144 A CB -0.134 18.863 19.000 -0.005 0.000 1.133 144 A HN 1.198 nan 8.150 nan 0.000 0.627 145 G N -0.756 108.164 108.800 0.199 0.000 3.019 145 G HA2 0.380 4.341 3.960 0.002 0.000 0.152 145 G HA3 0.380 4.341 3.960 0.002 0.000 0.152 145 G C 1.027 176.003 174.900 0.127 0.000 1.320 145 G CA 0.360 45.559 45.100 0.165 0.000 1.013 145 G HN 0.142 nan 8.290 nan 0.000 0.593 146 V N 0.380 120.343 119.914 0.082 0.000 2.255 146 V HA -0.136 3.985 4.120 0.002 0.000 0.247 146 V C 2.906 179.009 176.094 0.014 0.000 1.051 146 V CA 1.735 64.057 62.300 0.037 0.000 1.018 146 V CB -0.710 31.135 31.823 0.036 0.000 0.641 146 V HN 0.422 nan 8.190 nan 0.000 0.445 147 L N -0.067 121.175 121.223 0.032 0.000 2.131 147 L HA 0.040 4.380 4.340 0.002 0.000 0.206 147 L C 2.670 179.558 176.870 0.030 0.000 1.087 147 L CA 1.427 56.280 54.840 0.023 0.000 0.767 147 L CB -1.176 40.899 42.059 0.026 0.000 0.917 147 L HN 0.462 nan 8.230 nan 0.000 0.441 148 G N 0.009 108.850 108.800 0.068 0.000 2.442 148 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 148 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 148 G C 1.786 176.750 174.900 0.106 0.000 1.141 148 G CA 0.876 46.051 45.100 0.125 0.000 0.763 148 G HN 0.447 nan 8.290 nan 0.000 0.554 149 A N 0.696 123.498 122.820 -0.030 0.000 1.902 149 A HA -0.008 4.313 4.320 0.002 0.000 0.217 149 A C 2.396 179.790 177.584 -0.316 0.000 1.181 149 A CA 1.906 53.646 52.037 -0.495 0.000 0.623 149 A CB -0.282 18.333 19.000 -0.642 0.000 0.818 149 A HN 0.228 nan 8.150 nan 0.000 0.443 150 K N -0.256 120.054 120.400 -0.149 0.000 2.026 150 K HA -0.066 4.255 4.320 0.002 0.000 0.208 150 K C 2.035 178.624 176.600 -0.019 0.000 1.048 150 K CA 1.383 57.620 56.287 -0.083 0.000 0.929 150 K CB -0.876 31.601 32.500 -0.039 0.000 0.713 150 K HN 0.356 nan 8.250 nan 0.000 0.439 151 V N 1.681 121.606 119.914 0.019 0.000 2.343 151 V HA -0.248 3.873 4.120 0.002 0.000 0.247 151 V C 2.518 178.670 176.094 0.097 0.000 1.051 151 V CA 1.951 64.291 62.300 0.066 0.000 1.036 151 V CB -0.836 31.030 31.823 0.072 0.000 0.654 151 V HN 0.290 nan 8.190 nan 0.000 0.451 152 A N 0.089 122.972 122.820 0.105 0.000 1.883 152 A HA -0.299 4.022 4.320 0.002 0.000 0.217 152 A C 2.218 179.872 177.584 0.117 0.000 1.186 152 A CA 2.212 54.348 52.037 0.166 0.000 0.624 152 A CB -0.598 18.580 19.000 0.297 0.000 0.822 152 A HN 0.609 nan 8.150 nan 0.000 0.444 153 E N 0.678 120.887 120.200 0.016 0.000 2.049 153 E HA -0.222 4.129 4.350 0.002 0.000 0.198 153 E C 2.174 178.807 176.600 0.056 0.000 1.007 153 E CA 2.424 58.823 56.400 -0.002 0.000 0.809 153 E CB -0.311 29.343 29.700 -0.075 0.000 0.749 153 E HN 0.689 nan 8.360 nan 0.000 0.450 154 S N -0.360 115.388 115.700 0.079 0.000 2.419 154 S HA -0.135 4.336 4.470 0.002 0.000 0.233 154 S C 2.006 176.760 174.600 0.257 0.000 1.016 154 S CA 1.211 59.494 58.200 0.139 0.000 0.974 154 S CB -0.374 62.912 63.200 0.145 0.000 0.786 154 S HN 0.338 nan 8.310 nan 0.000 0.492 155 L N 0.500 121.880 121.223 0.262 0.000 2.145 155 L HA 0.094 4.435 4.340 0.002 0.000 0.201 155 L C 3.124 180.234 176.870 0.400 0.000 1.075 155 L CA 0.996 56.075 54.840 0.398 0.000 0.773 155 L CB -0.599 41.636 42.059 0.294 0.000 0.936 155 L HN 0.322 nan 8.230 nan 0.000 0.451 156 Q N 0.977 120.930 119.800 0.255 0.000 2.297 156 Q HA -0.204 4.137 4.340 0.002 0.000 0.208 156 Q C 2.002 178.058 176.000 0.093 0.000 0.981 156 Q CA 1.569 57.486 55.803 0.190 0.000 0.876 156 Q CB 0.032 28.866 28.738 0.160 0.000 0.921 156 Q HN 0.496 nan 8.270 nan 0.000 0.446 157 A N -0.762 122.085 122.820 0.046 0.000 2.070 157 A HA -0.141 4.180 4.320 0.002 0.000 0.220 157 A C 1.184 178.592 177.584 -0.294 0.000 1.159 157 A CA 0.752 52.710 52.037 -0.131 0.000 0.656 157 A CB -0.842 18.043 19.000 -0.192 0.000 0.800 157 A HN 0.525 nan 8.150 nan 0.000 0.453 158 W N -1.054 120.228 121.300 -0.030 0.000 3.353 158 W HA 0.396 5.057 4.660 0.001 0.000 0.304 158 W C 1.573 177.818 176.519 -0.458 0.000 1.273 158 W CA 0.648 57.876 57.345 -0.195 0.000 1.773 158 W CB 0.125 29.514 29.460 -0.118 0.000 1.095 158 W HN 0.512 nan 8.180 nan 0.000 0.676 159 G N -0.488 108.229 108.800 -0.138 0.000 2.179 159 G HA2 -0.330 3.631 3.960 0.002 0.000 0.260 159 G HA3 -0.330 3.631 3.960 0.002 0.000 0.260 159 G C 0.042 174.838 174.900 -0.173 0.000 0.977 159 G CA -0.450 44.547 45.100 -0.173 0.000 0.641 159 G HN 0.084 nan 8.290 nan 0.000 0.533 160 F N 1.924 121.908 119.950 0.057 0.000 2.484 160 F HA 0.455 4.983 4.527 0.002 0.000 0.360 160 F C -1.343 174.500 175.800 0.072 0.000 1.101 160 F CA -2.082 55.946 58.000 0.047 0.000 1.251 160 F CB 0.390 39.431 39.000 0.069 0.000 1.132 160 F HN -0.125 nan 8.300 nan 0.000 0.570 161 P HA 0.224 nan 4.420 nan 0.000 0.271 161 P C -0.830 176.582 177.300 0.186 0.000 1.216 161 P CA 0.031 63.237 63.100 0.177 0.000 0.771 161 P CB 0.631 32.411 31.700 0.133 0.000 0.864 162 L N 3.901 125.233 121.223 0.182 0.000 2.354 162 L HA 0.634 4.975 4.340 0.002 0.000 0.269 162 L C 0.394 177.393 176.870 0.216 0.000 1.005 162 L CA -0.568 54.389 54.840 0.195 0.000 0.819 162 L CB 1.714 43.911 42.059 0.229 0.000 1.311 162 L HN 0.377 nan 8.230 nan 0.000 0.423 163 R N 1.979 122.624 120.500 0.243 0.000 2.698 163 R HA 0.816 5.157 4.340 0.002 0.000 0.275 163 R C -1.388 175.195 176.300 0.472 0.000 1.001 163 R CA -0.789 55.535 56.100 0.373 0.000 0.896 163 R CB 1.583 32.076 30.300 0.323 0.000 1.218 163 R HN 0.709 nan 8.270 nan 0.000 0.462 164 C N -1.031 118.528 119.300 0.431 0.000 2.898 164 C HA 0.829 5.289 4.460 0.002 0.000 0.304 164 C C -1.345 173.660 174.990 0.025 0.000 1.237 164 C CA -0.856 58.296 59.018 0.222 0.000 1.529 164 C CB 1.280 29.049 27.740 0.048 0.000 2.021 164 C HN 0.991 nan 8.230 nan 0.000 0.474 165 W N 2.816 123.817 121.300 -0.499 0.000 2.683 165 W HA 0.721 5.382 4.660 0.002 0.000 0.329 165 W C -0.260 176.041 176.519 -0.365 0.000 1.037 165 W CA 0.315 57.267 57.345 -0.654 0.000 1.232 165 W CB 2.115 30.784 29.460 -1.317 0.000 1.390 165 W HN 1.285 nan 8.180 nan 0.000 0.465 166 S N 3.623 118.839 115.700 -0.806 0.000 2.672 166 S HA 0.497 4.968 4.470 0.002 0.000 0.271 166 S C 0.163 174.312 174.600 -0.751 0.000 1.171 166 S CA -1.038 56.733 58.200 -0.715 0.000 0.817 166 S CB 2.130 65.106 63.200 -0.373 0.000 1.150 166 S HN 0.581 nan 8.310 nan 0.000 0.478 167 R N 0.509 120.710 120.500 -0.499 0.000 2.236 167 R HA 0.203 4.544 4.340 0.002 0.000 0.208 167 R C 0.341 176.508 176.300 -0.221 0.000 1.036 167 R CA 0.978 56.872 56.100 -0.343 0.000 1.001 167 R CB -0.013 30.176 30.300 -0.185 0.000 0.896 167 R HN 0.796 nan 8.270 nan 0.000 0.464 168 S N -0.380 115.198 115.700 -0.204 0.000 2.569 168 S HA 0.469 4.940 4.470 0.002 0.000 0.280 168 S C -0.705 173.790 174.600 -0.175 0.000 1.111 168 S CA -1.236 56.876 58.200 -0.146 0.000 0.887 168 S CB 2.547 65.695 63.200 -0.086 0.000 1.095 168 S HN -0.033 nan 8.310 nan 0.000 0.476 169 R N 1.404 121.813 120.500 -0.151 0.000 2.570 169 R HA 0.364 4.705 4.340 0.002 0.000 0.277 169 R C -0.587 175.586 176.300 -0.212 0.000 1.039 169 R CA 0.543 56.536 56.100 -0.178 0.000 1.065 169 R CB 0.190 30.410 30.300 -0.133 0.000 0.964 169 R HN 0.597 nan 8.270 nan 0.000 0.428 170 K N 1.724 121.924 120.400 -0.334 0.000 2.318 170 K HA 0.331 4.652 4.320 0.002 0.000 0.249 170 K C -0.999 175.336 176.600 -0.442 0.000 0.942 170 K CA -0.608 55.374 56.287 -0.509 0.000 0.808 170 K CB 2.187 34.024 32.500 -1.106 0.000 1.189 170 K HN 0.504 nan 8.250 nan 0.000 0.428 171 S N 2.609 118.123 115.700 -0.309 0.000 2.259 171 S HA 0.431 4.902 4.470 0.002 0.000 0.181 171 S C -1.531 173.174 174.600 0.176 0.000 1.589 171 S CA -0.771 57.378 58.200 -0.084 0.000 1.234 171 S CB 0.046 63.247 63.200 0.002 0.000 1.119 171 S HN 0.359 nan 8.310 nan 0.000 0.458 172 W N 3.704 125.019 121.300 0.025 0.000 2.606 172 W HA 0.471 5.132 4.660 0.001 0.000 0.332 172 W C -2.652 173.887 176.519 0.034 0.000 1.052 172 W CA -3.204 54.160 57.345 0.031 0.000 1.223 172 W CB -0.159 29.326 29.460 0.041 0.000 1.383 172 W HN 0.331 nan 8.180 nan 0.000 0.524 173 P HA 0.218 nan 4.420 nan 0.000 0.271 173 P C 0.915 178.307 177.300 0.153 0.000 1.216 173 P CA 0.730 63.919 63.100 0.149 0.000 0.776 173 P CB 0.747 32.506 31.700 0.098 0.000 0.881 174 G N 1.115 109.988 108.800 0.122 0.000 2.184 174 G HA2 -0.199 3.762 3.960 0.002 0.000 0.264 174 G HA3 -0.199 3.762 3.960 0.002 0.000 0.264 174 G C -0.090 174.905 174.900 0.159 0.000 0.975 174 G CA 0.168 45.342 45.100 0.123 0.000 0.642 174 G HN 0.573 nan 8.290 nan 0.000 0.536 175 V N 0.331 120.358 119.914 0.189 0.000 2.495 175 V HA 0.666 4.787 4.120 0.002 0.000 0.298 175 V C -0.002 176.167 176.094 0.125 0.000 1.031 175 V CA -0.950 61.473 62.300 0.206 0.000 0.871 175 V CB 1.891 33.908 31.823 0.324 0.000 0.988 175 V HN 0.310 nan 8.190 nan 0.000 0.432 176 E N 2.520 122.811 120.200 0.151 0.000 2.200 176 E HA 0.438 4.789 4.350 0.002 0.000 0.283 176 E C -0.341 176.322 176.600 0.104 0.000 1.015 176 E CA 0.165 56.628 56.400 0.104 0.000 0.819 176 E CB 1.543 31.357 29.700 0.189 0.000 1.081 176 E HN 0.703 nan 8.360 nan 0.000 0.397 177 S N 4.277 119.916 115.700 -0.101 0.000 2.442 177 S HA 0.439 4.910 4.470 0.002 0.000 0.297 177 S C -1.391 173.068 174.600 -0.235 0.000 1.131 177 S CA -0.480 57.638 58.200 -0.137 0.000 1.092 177 S CB 0.093 63.126 63.200 -0.278 0.000 0.998 177 S HN 0.453 nan 8.310 nan 0.000 0.478 178 Y N 2.895 123.183 120.300 -0.020 0.000 2.377 178 Y HA 0.589 5.140 4.550 0.002 0.000 0.339 178 Y C -0.088 175.776 175.900 -0.060 0.000 1.011 178 Y CA -0.864 57.271 58.100 0.058 0.000 1.093 178 Y CB 1.835 40.441 38.460 0.243 0.000 1.201 178 Y HN 0.348 nan 8.280 nan 0.000 0.455 179 V N 3.012 122.948 119.914 0.035 0.000 2.487 179 V HA 0.800 4.921 4.120 0.002 0.000 0.298 179 V C 0.264 176.327 176.094 -0.051 0.000 1.028 179 V CA -0.545 61.677 62.300 -0.130 0.000 0.860 179 V CB 0.943 32.687 31.823 -0.131 0.000 0.991 179 V HN 1.066 nan 8.190 nan 0.000 0.427 180 G N 4.815 113.478 108.800 -0.229 0.000 2.860 180 G HA2 -0.176 3.785 3.960 0.002 0.000 0.553 180 G HA3 -0.176 3.785 3.960 0.002 0.000 0.553 180 G C 0.438 175.552 174.900 0.357 0.000 1.439 180 G CA -0.107 44.970 45.100 -0.039 0.000 0.879 180 G HN 0.610 nan 8.290 nan 0.000 0.545 181 R N 0.393 121.083 120.500 0.317 0.000 2.152 181 R HA -0.080 4.261 4.340 0.002 0.000 0.232 181 R C 2.373 178.791 176.300 0.197 0.000 1.117 181 R CA 1.973 58.260 56.100 0.312 0.000 0.981 181 R CB -0.360 30.055 30.300 0.192 0.000 0.870 181 R HN 0.711 nan 8.270 nan 0.000 0.451 182 E N 0.523 120.816 120.200 0.155 0.000 2.204 182 E HA -0.138 4.213 4.350 0.002 0.000 0.195 182 E C 0.750 177.436 176.600 0.142 0.000 0.990 182 E CA 1.004 57.471 56.400 0.112 0.000 0.821 182 E CB 0.058 29.803 29.700 0.076 0.000 0.750 182 E HN 0.451 nan 8.360 nan 0.000 0.477 183 E N -0.546 119.791 120.200 0.229 0.000 2.624 183 E HA 0.081 4.432 4.350 0.002 0.000 0.210 183 E C 0.959 177.747 176.600 0.314 0.000 0.997 183 E CA -0.160 56.415 56.400 0.292 0.000 0.999 183 E CB 0.376 30.279 29.700 0.338 0.000 1.040 183 E HN 0.072 nan 8.360 nan 0.000 0.469 184 L N 1.258 122.583 121.223 0.171 0.000 2.072 184 L HA -0.039 4.302 4.340 0.002 0.000 0.205 184 L C 2.348 179.158 176.870 -0.100 0.000 1.079 184 L CA 1.778 56.530 54.840 -0.146 0.000 0.752 184 L CB -0.185 41.659 42.059 -0.358 0.000 0.906 184 L HN -0.013 nan 8.230 nan 0.000 0.436 185 R N -0.518 119.952 120.500 -0.050 0.000 2.091 185 R HA -0.184 4.157 4.340 0.002 0.000 0.238 185 R C 2.112 178.372 176.300 -0.067 0.000 1.136 185 R CA 1.518 57.577 56.100 -0.069 0.000 0.959 185 R CB -0.365 29.912 30.300 -0.039 0.000 0.856 185 R HN 0.511 nan 8.270 nan 0.000 0.437 186 A N 0.575 123.406 122.820 0.019 0.000 1.873 186 A HA -0.188 4.133 4.320 0.002 0.000 0.215 186 A C 1.978 179.464 177.584 -0.163 0.000 1.186 186 A CA 1.290 53.363 52.037 0.059 0.000 0.616 186 A CB -0.881 18.292 19.000 0.289 0.000 0.823 186 A HN 0.543 nan 8.150 nan 0.000 0.442 187 F N 0.778 120.393 119.950 -0.559 0.000 2.087 187 F HA -0.216 4.312 4.527 0.002 0.000 0.299 187 F C 1.805 177.234 175.800 -0.620 0.000 1.100 187 F CA 2.052 59.363 58.000 -1.148 0.000 1.226 187 F CB -0.347 38.189 39.000 -0.774 0.000 0.983 187 F HN 0.143 nan 8.300 nan 0.000 0.479 188 L N -0.039 120.841 121.223 -0.571 0.000 2.179 188 L HA -0.173 4.168 4.340 0.002 0.000 0.208 188 L C 2.468 179.080 176.870 -0.430 0.000 1.096 188 L CA 1.039 55.527 54.840 -0.587 0.000 0.779 188 L CB -0.974 40.880 42.059 -0.342 0.000 0.922 188 L HN 0.297 nan 8.230 nan 0.000 0.443 189 N N 0.371 118.886 118.700 -0.308 0.000 2.069 189 N HA -0.243 4.498 4.740 0.002 0.000 0.196 189 N C 1.091 176.473 175.510 -0.214 0.000 1.024 189 N CA 1.511 54.434 53.050 -0.212 0.000 0.869 189 N CB 0.181 38.586 38.487 -0.137 0.000 1.035 189 N HN 0.369 nan 8.380 nan 0.000 0.434 190 Q N -0.073 119.582 119.800 -0.242 0.000 2.157 190 Q HA 0.172 4.513 4.340 0.002 0.000 0.229 190 Q C -0.580 175.257 176.000 -0.272 0.000 0.827 190 Q CA 0.007 55.685 55.803 -0.208 0.000 1.055 190 Q CB 0.865 29.527 28.738 -0.126 0.000 1.157 190 Q HN 0.110 nan 8.270 nan 0.000 0.482 191 T N 1.173 115.494 114.554 -0.388 0.000 2.737 191 T HA 0.152 4.503 4.350 0.002 0.000 0.296 191 T C 1.164 175.642 174.700 -0.370 0.000 0.922 191 T CA -0.003 61.836 62.100 -0.434 0.000 1.079 191 T CB 1.279 69.747 68.868 -0.667 0.000 0.892 191 T HN 0.110 nan 8.240 nan 0.000 0.514 192 R N 3.573 123.851 120.500 -0.370 0.000 2.075 192 R HA 0.139 4.480 4.340 0.002 0.000 0.220 192 R C 0.202 176.270 176.300 -0.386 0.000 1.118 192 R CA 0.878 56.710 56.100 -0.446 0.000 0.986 192 R CB 0.125 30.022 30.300 -0.671 0.000 0.884 192 R HN 0.480 nan 8.270 nan 0.000 0.439 193 V N 2.319 122.012 119.914 -0.369 0.000 2.350 193 V HA 0.340 4.461 4.120 0.002 0.000 0.285 193 V C -1.024 174.974 176.094 -0.161 0.000 1.014 193 V CA -0.978 61.183 62.300 -0.231 0.000 0.831 193 V CB 1.360 33.068 31.823 -0.192 0.000 1.000 193 V HN 0.115 nan 8.190 nan 0.000 0.433 194 L N 7.480 128.623 121.223 -0.135 0.000 2.257 194 L HA 0.595 4.936 4.340 0.002 0.000 0.290 194 L C -0.389 176.474 176.870 -0.011 0.000 1.044 194 L CA 0.344 55.128 54.840 -0.094 0.000 0.810 194 L CB 0.653 42.629 42.059 -0.138 0.000 1.193 194 L HN 0.519 nan 8.230 nan 0.000 0.425 195 I N 4.690 125.280 120.570 0.034 0.000 2.339 195 I HA 0.323 4.494 4.170 0.002 0.000 0.290 195 I C -0.272 175.860 176.117 0.026 0.000 0.994 195 I CA -0.617 60.706 61.300 0.039 0.000 1.191 195 I CB 1.369 39.401 38.000 0.055 0.000 1.343 195 I HN 0.574 nan 8.210 nan 0.000 0.458 196 N N 7.547 126.232 118.700 -0.026 0.000 2.437 196 N HA 0.416 5.157 4.740 0.002 0.000 0.259 196 N C -0.628 174.831 175.510 -0.085 0.000 0.983 196 N CA -0.220 52.788 53.050 -0.071 0.000 0.937 196 N CB 0.977 39.390 38.487 -0.123 0.000 1.122 196 N HN 0.610 nan 8.380 nan 0.000 0.499 197 L N 3.670 124.851 121.223 -0.070 0.000 3.291 197 L HA 0.337 4.678 4.340 0.002 0.000 0.307 197 L C -0.251 176.574 176.870 -0.074 0.000 1.303 197 L CA -0.192 54.617 54.840 -0.053 0.000 0.949 197 L CB 0.223 42.278 42.059 -0.007 0.000 1.375 197 L HN 0.364 nan 8.230 nan 0.000 0.596 198 L N 1.414 122.533 121.223 -0.173 0.000 2.456 198 L HA 0.438 4.779 4.340 0.002 0.000 0.257 198 L C -1.953 174.889 176.870 -0.046 0.000 1.162 198 L CA -1.594 53.128 54.840 -0.196 0.000 0.808 198 L CB 0.669 42.519 42.059 -0.350 0.000 1.136 198 L HN -0.047 nan 8.230 nan 0.000 0.466 199 P HA 0.145 nan 4.420 nan 0.000 0.283 199 P C -1.366 176.061 177.300 0.211 0.000 1.271 199 P CA -0.716 62.436 63.100 0.088 0.000 0.841 199 P CB 0.784 32.478 31.700 -0.009 0.000 1.122 200 N N 0.966 119.752 118.700 0.142 0.000 2.420 200 N HA 0.246 4.987 4.740 0.002 0.000 0.262 200 N C -0.646 174.895 175.510 0.051 0.000 1.144 200 N CA 0.281 53.342 53.050 0.019 0.000 0.952 200 N CB -0.330 38.107 38.487 -0.083 0.000 1.081 200 N HN 0.527 nan 8.380 nan 0.000 0.480 201 T N -0.588 114.004 114.554 0.063 0.000 2.816 201 T HA 0.634 4.985 4.350 0.002 0.000 0.299 201 T C 0.997 175.725 174.700 0.047 0.000 1.230 201 T CA -0.299 61.839 62.100 0.063 0.000 1.007 201 T CB 0.793 69.718 68.868 0.094 0.000 1.289 201 T HN 0.259 nan 8.240 nan 0.000 0.508 202 A N 0.531 123.375 122.820 0.040 0.000 1.917 202 A HA -0.112 4.209 4.320 0.002 0.000 0.219 202 A C 2.138 179.747 177.584 0.041 0.000 1.182 202 A CA 2.106 54.160 52.037 0.029 0.000 0.633 202 A CB -1.265 17.749 19.000 0.023 0.000 0.819 202 A HN 0.813 nan 8.150 nan 0.000 0.448 203 Q N -0.697 119.135 119.800 0.053 0.000 2.291 203 Q HA -0.072 4.269 4.340 0.002 0.000 0.206 203 Q C 2.054 178.107 176.000 0.088 0.000 0.976 203 Q CA 1.946 57.786 55.803 0.062 0.000 0.875 203 Q CB -0.482 28.290 28.738 0.057 0.000 0.927 203 Q HN 0.879 nan 8.270 nan 0.000 0.450 204 T N -4.351 110.266 114.554 0.104 0.000 3.001 204 T HA 0.215 4.566 4.350 0.002 0.000 0.251 204 T C 0.605 175.415 174.700 0.183 0.000 1.040 204 T CA -0.345 61.855 62.100 0.166 0.000 0.985 204 T CB -0.019 68.985 68.868 0.226 0.000 1.011 204 T HN -0.099 nan 8.240 nan 0.000 0.509 205 V N 2.630 122.597 119.914 0.088 0.000 2.584 205 V HA 0.356 4.477 4.120 0.002 0.000 0.303 205 V C 1.768 177.885 176.094 0.039 0.000 1.035 205 V CA 1.496 63.809 62.300 0.023 0.000 1.172 205 V CB -0.380 31.435 31.823 -0.013 0.000 0.896 205 V HN 0.935 nan 8.190 nan 0.000 0.486 206 G N 4.318 113.136 108.800 0.030 0.000 2.155 206 G HA2 -0.324 3.637 3.960 0.002 0.000 0.257 206 G HA3 -0.324 3.637 3.960 0.002 0.000 0.257 206 G C 0.826 175.744 174.900 0.029 0.000 0.983 206 G CA 0.546 45.659 45.100 0.022 0.000 0.676 206 G HN 0.798 nan 8.290 nan 0.000 0.528 207 I N 0.107 120.715 120.570 0.064 0.000 2.335 207 I HA 0.029 4.200 4.170 0.002 0.000 0.251 207 I C 1.344 177.441 176.117 -0.032 0.000 1.129 207 I CA 1.039 62.350 61.300 0.019 0.000 1.402 207 I CB 0.015 38.036 38.000 0.034 0.000 1.069 207 I HN 0.307 nan 8.210 nan 0.000 0.424 208 I N 3.023 123.581 120.570 -0.019 0.000 2.227 208 I HA 0.050 4.221 4.170 0.002 0.000 0.297 208 I C -0.404 175.683 176.117 -0.049 0.000 1.173 208 I CA -0.410 60.857 61.300 -0.054 0.000 1.356 208 I CB -0.696 37.271 38.000 -0.054 0.000 1.485 208 I HN 0.373 nan 8.210 nan 0.000 0.604 209 N N 2.235 120.901 118.700 -0.057 0.000 2.906 209 N HA 0.248 4.989 4.740 0.002 0.000 0.327 209 N C 0.876 176.347 175.510 -0.065 0.000 1.344 209 N CA -0.609 52.410 53.050 -0.051 0.000 0.823 209 N CB 0.325 38.789 38.487 -0.038 0.000 1.351 209 N HN 0.185 nan 8.380 nan 0.000 0.604 210 S N -1.578 114.087 115.700 -0.057 0.000 2.419 210 S HA -0.185 4.286 4.470 0.002 0.000 0.233 210 S C 1.377 175.936 174.600 -0.069 0.000 1.016 210 S CA 1.198 59.360 58.200 -0.063 0.000 0.974 210 S CB -0.594 62.575 63.200 -0.051 0.000 0.786 210 S HN 0.689 nan 8.310 nan 0.000 0.492 211 E N 0.859 121.022 120.200 -0.063 0.000 2.106 211 E HA -0.062 4.289 4.350 0.002 0.000 0.192 211 E C 2.069 178.618 176.600 -0.085 0.000 0.984 211 E CA 1.052 57.413 56.400 -0.065 0.000 0.806 211 E CB -0.201 29.467 29.700 -0.053 0.000 0.750 211 E HN 0.664 nan 8.360 nan 0.000 0.458 212 L N 0.479 121.644 121.223 -0.096 0.000 2.109 212 L HA -0.100 4.241 4.340 0.002 0.000 0.207 212 L C 2.180 178.967 176.870 -0.138 0.000 1.086 212 L CA 0.824 55.587 54.840 -0.127 0.000 0.760 212 L CB -0.067 41.910 42.059 -0.138 0.000 0.910 212 L HN 0.194 nan 8.230 nan 0.000 0.437 213 L N -0.137 121.011 121.223 -0.125 0.000 2.131 213 L HA -0.215 4.126 4.340 0.002 0.000 0.210 213 L C 2.013 178.802 176.870 -0.136 0.000 1.092 213 L CA 1.015 55.772 54.840 -0.137 0.000 0.759 213 L CB -0.717 41.268 42.059 -0.123 0.000 0.903 213 L HN 0.298 nan 8.230 nan 0.000 0.435 214 D N -0.273 120.059 120.400 -0.114 0.000 2.264 214 D HA -0.159 4.482 4.640 0.002 0.000 0.208 214 D C 2.147 178.377 176.300 -0.116 0.000 0.966 214 D CA 0.910 54.847 54.000 -0.106 0.000 0.864 214 D CB 0.002 40.752 40.800 -0.083 0.000 0.933 214 D HN 0.448 nan 8.370 nan 0.000 0.499 215 Q N -0.341 119.381 119.800 -0.130 0.000 2.432 215 Q HA 0.111 4.452 4.340 0.002 0.000 0.205 215 Q C 0.613 176.507 176.000 -0.176 0.000 0.945 215 Q CA 0.088 55.806 55.803 -0.141 0.000 0.924 215 Q CB 0.549 29.201 28.738 -0.143 0.000 1.016 215 Q HN 0.268 nan 8.270 nan 0.000 0.503 216 L N 2.180 123.287 121.223 -0.194 0.000 2.466 216 L HA 0.225 4.566 4.340 0.002 0.000 0.257 216 L C -1.958 174.788 176.870 -0.206 0.000 1.189 216 L CA -2.088 52.614 54.840 -0.230 0.000 0.813 216 L CB 0.048 41.958 42.059 -0.248 0.000 1.118 216 L HN -0.036 nan 8.230 nan 0.000 0.471 217 P HA 0.093 nan 4.420 nan 0.000 0.276 217 P C -1.272 175.903 177.300 -0.208 0.000 1.261 217 P CA -0.561 62.424 63.100 -0.192 0.000 0.800 217 P CB 0.524 32.108 31.700 -0.193 0.000 1.066 218 D N -0.352 119.942 120.400 -0.177 0.000 2.399 218 D HA 0.284 4.925 4.640 0.002 0.000 0.241 218 D C 1.453 177.612 176.300 -0.236 0.000 1.133 218 D CA 1.180 55.070 54.000 -0.184 0.000 0.890 218 D CB -0.130 40.590 40.800 -0.133 0.000 1.201 218 D HN 0.709 nan 8.370 nan 0.000 0.432 219 G N 0.310 108.936 108.800 -0.289 0.000 2.147 219 G HA2 -0.116 3.845 3.960 0.002 0.000 0.244 219 G HA3 -0.116 3.845 3.960 0.002 0.000 0.244 219 G C 0.494 175.001 174.900 -0.655 0.000 1.005 219 G CA 0.347 45.208 45.100 -0.398 0.000 0.713 219 G HN 0.785 nan 8.290 nan 0.000 0.515 220 A N -0.918 121.548 122.820 -0.590 0.000 2.249 220 A HA 0.880 5.201 4.320 0.002 0.000 0.281 220 A C -0.161 176.872 177.584 -0.918 0.000 1.127 220 A CA -0.105 51.554 52.037 -0.630 0.000 0.833 220 A CB 0.655 19.412 19.000 -0.406 0.000 1.140 220 A HN 0.964 nan 8.150 nan 0.000 0.502 221 Y N -2.382 117.589 120.300 -0.549 0.000 2.562 221 Y HA 0.546 5.097 4.550 0.002 0.000 0.345 221 Y C -0.439 175.177 175.900 -0.473 0.000 1.045 221 Y CA -0.943 56.740 58.100 -0.696 0.000 1.028 221 Y CB 2.248 39.898 38.460 -1.350 0.000 1.297 221 Y HN 0.360 nan 8.280 nan 0.000 0.463 222 V N 3.329 123.138 119.914 -0.175 0.000 2.531 222 V HA 0.395 4.516 4.120 0.002 0.000 0.301 222 V C -1.322 174.839 176.094 0.112 0.000 1.034 222 V CA -0.642 61.624 62.300 -0.056 0.000 0.865 222 V CB 1.902 33.674 31.823 -0.086 0.000 0.995 222 V HN 0.528 nan 8.190 nan 0.000 0.424 223 L N 5.242 126.552 121.223 0.145 0.000 2.324 223 L HA 0.601 4.942 4.340 0.002 0.000 0.274 223 L C -0.377 176.496 176.870 0.005 0.000 1.012 223 L CA -0.146 54.804 54.840 0.183 0.000 0.859 223 L CB 1.053 43.260 42.059 0.246 0.000 1.224 223 L HN 0.649 nan 8.230 nan 0.000 0.429 224 N N 4.720 123.383 118.700 -0.061 0.000 2.439 224 N HA 0.337 5.078 4.740 0.002 0.000 0.249 224 N C -0.094 175.292 175.510 -0.207 0.000 1.003 224 N CA -0.116 52.854 53.050 -0.133 0.000 0.942 224 N CB 0.723 39.114 38.487 -0.161 0.000 1.115 224 N HN 0.728 nan 8.380 nan 0.000 0.505 225 L N 1.980 123.087 121.223 -0.193 0.000 2.906 225 L HA 0.433 4.774 4.340 0.002 0.000 0.255 225 L C 1.197 177.973 176.870 -0.156 0.000 1.166 225 L CA -0.124 54.571 54.840 -0.241 0.000 0.977 225 L CB 0.193 42.093 42.059 -0.265 0.000 1.313 225 L HN 0.523 nan 8.230 nan 0.000 0.549 226 A N 0.053 122.819 122.820 -0.090 0.000 2.666 226 A HA 0.486 4.807 4.320 0.002 0.000 0.221 226 A C 0.605 178.214 177.584 0.043 0.000 2.097 226 A CA 0.243 52.293 52.037 0.020 0.000 0.835 226 A CB 0.439 19.473 19.000 0.056 0.000 1.409 226 A HN 0.095 nan 8.150 nan 0.000 0.531 227 R N -1.740 118.865 120.500 0.173 0.000 2.771 227 R HA 0.404 4.745 4.340 0.002 0.000 0.274 227 R C 0.960 177.203 176.300 -0.095 0.000 0.987 227 R CA 0.105 56.186 56.100 -0.031 0.000 0.908 227 R CB 1.265 31.472 30.300 -0.154 0.000 1.213 227 R HN 0.518 nan 8.270 nan 0.000 0.468 228 G N 0.310 109.042 108.800 -0.113 0.000 2.432 228 G HA2 -0.185 3.776 3.960 0.002 0.000 0.219 228 G HA3 -0.185 3.776 3.960 0.002 0.000 0.219 228 G C 1.132 175.972 174.900 -0.100 0.000 1.135 228 G CA 1.188 46.228 45.100 -0.101 0.000 0.767 228 G HN 0.413 nan 8.290 nan 0.000 0.550 229 V N -1.892 117.926 119.914 -0.160 0.000 3.026 229 V HA -0.100 4.021 4.120 0.002 0.000 0.265 229 V C 2.066 178.059 176.094 -0.168 0.000 1.121 229 V CA 2.015 64.215 62.300 -0.166 0.000 1.142 229 V CB -1.199 30.505 31.823 -0.197 0.000 0.730 229 V HN 0.507 nan 8.190 nan 0.000 0.503 230 H N -0.364 118.680 119.070 -0.044 0.000 2.502 230 H HA 0.308 4.865 4.556 0.002 0.000 0.283 230 H C 0.550 175.843 175.328 -0.058 0.000 1.015 230 H CA 0.716 56.736 56.048 -0.047 0.000 1.298 230 H CB 0.447 30.177 29.762 -0.054 0.000 1.411 230 H HN 0.420 nan 8.280 nan 0.000 0.556 231 V N 1.430 121.362 119.914 0.030 0.000 2.417 231 V HA 0.097 4.218 4.120 0.002 0.000 0.291 231 V C -0.297 175.784 176.094 -0.022 0.000 1.024 231 V CA -0.806 61.485 62.300 -0.014 0.000 0.861 231 V CB 1.715 33.505 31.823 -0.054 0.000 0.985 231 V HN 0.194 nan 8.190 nan 0.000 0.436 232 Q N 2.832 122.618 119.800 -0.023 0.000 2.348 232 Q HA 0.160 4.501 4.340 0.002 0.000 0.251 232 Q C 1.122 177.106 176.000 -0.026 0.000 1.113 232 Q CA 0.317 56.107 55.803 -0.021 0.000 0.902 232 Q CB 0.535 29.259 28.738 -0.023 0.000 1.333 232 Q HN 0.719 nan 8.270 nan 0.000 0.457 233 E N 1.797 121.987 120.200 -0.016 0.000 2.118 233 E HA -0.270 4.081 4.350 0.002 0.000 0.195 233 E C 1.255 177.845 176.600 -0.016 0.000 0.992 233 E CA 1.231 57.623 56.400 -0.014 0.000 0.804 233 E CB 0.026 29.734 29.700 0.012 0.000 0.741 233 E HN 0.735 nan 8.360 nan 0.000 0.458 234 A N 1.365 124.179 122.820 -0.010 0.000 1.968 234 A HA -0.171 4.150 4.320 0.002 0.000 0.217 234 A C 1.552 179.121 177.584 -0.025 0.000 1.169 234 A CA 1.381 53.413 52.037 -0.009 0.000 0.638 234 A CB -0.140 18.860 19.000 -0.000 0.000 0.812 234 A HN 0.063 nan 8.150 nan 0.000 0.446 235 D N -0.359 120.021 120.400 -0.032 0.000 2.144 235 D HA -0.109 4.531 4.640 0.002 0.000 0.200 235 D C 1.792 178.053 176.300 -0.065 0.000 0.978 235 D CA 0.957 54.929 54.000 -0.046 0.000 0.833 235 D CB -0.317 40.455 40.800 -0.046 0.000 0.961 235 D HN 0.355 nan 8.370 nan 0.000 0.470 236 L N 0.402 121.582 121.223 -0.071 0.000 2.005 236 L HA -0.086 4.255 4.340 0.002 0.000 0.207 236 L C 2.189 178.984 176.870 -0.125 0.000 1.072 236 L CA 1.293 56.074 54.840 -0.099 0.000 0.744 236 L CB -0.444 41.559 42.059 -0.094 0.000 0.895 236 L HN 0.006 nan 8.230 nan 0.000 0.433 237 L N -0.648 120.511 121.223 -0.107 0.000 2.043 237 L HA -0.257 4.084 4.340 0.002 0.000 0.212 237 L C 2.649 179.466 176.870 -0.087 0.000 1.075 237 L CA 1.385 56.151 54.840 -0.123 0.000 0.752 237 L CB -0.885 41.150 42.059 -0.040 0.000 0.891 237 L HN 0.407 nan 8.230 nan 0.000 0.432 238 A N -0.364 122.423 122.820 -0.055 0.000 1.972 238 A HA -0.134 4.187 4.320 0.002 0.000 0.219 238 A C 2.466 180.014 177.584 -0.060 0.000 1.169 238 A CA 1.659 53.672 52.037 -0.040 0.000 0.635 238 A CB -0.584 18.396 19.000 -0.033 0.000 0.810 238 A HN 0.429 nan 8.150 nan 0.000 0.446 239 A N -0.549 122.218 122.820 -0.090 0.000 1.929 239 A HA 0.114 4.435 4.320 0.002 0.000 0.216 239 A C 2.091 179.601 177.584 -0.125 0.000 1.176 239 A CA 1.186 53.158 52.037 -0.109 0.000 0.628 239 A CB -0.470 18.454 19.000 -0.127 0.000 0.816 239 A HN 0.435 nan 8.150 nan 0.000 0.444 240 L N -0.420 120.713 121.223 -0.150 0.000 2.083 240 L HA -0.160 4.181 4.340 0.002 0.000 0.209 240 L C 1.534 178.378 176.870 -0.044 0.000 1.083 240 L CA 1.332 56.076 54.840 -0.160 0.000 0.752 240 L CB -0.291 41.555 42.059 -0.355 0.000 0.899 240 L HN 0.278 nan 8.230 nan 0.000 0.433 241 D N -1.450 118.947 120.400 -0.005 0.000 2.347 241 D HA -0.057 4.584 4.640 0.002 0.000 0.213 241 D C 2.185 178.488 176.300 0.006 0.000 0.985 241 D CA 1.128 55.160 54.000 0.053 0.000 0.879 241 D CB 0.234 41.083 40.800 0.081 0.000 0.919 241 D HN 0.316 nan 8.370 nan 0.000 0.526 242 S N -1.190 114.494 115.700 -0.028 0.000 2.524 242 S HA 0.279 4.750 4.470 0.002 0.000 0.216 242 S C 1.764 176.334 174.600 -0.051 0.000 0.987 242 S CA 0.737 58.915 58.200 -0.037 0.000 0.909 242 S CB 0.720 63.891 63.200 -0.049 0.000 0.781 242 S HN 0.234 nan 8.310 nan 0.000 0.521 243 G N 1.799 110.560 108.800 -0.064 0.000 2.234 243 G HA2 -0.356 3.605 3.960 0.002 0.000 0.235 243 G HA3 -0.356 3.605 3.960 0.002 0.000 0.235 243 G C 0.874 175.695 174.900 -0.132 0.000 0.997 243 G CA 0.583 45.631 45.100 -0.086 0.000 0.623 243 G HN 0.559 nan 8.290 nan 0.000 0.514 244 K N 0.590 120.911 120.400 -0.131 0.000 2.059 244 K HA 0.055 4.376 4.320 0.002 0.000 0.212 244 K C 1.073 177.536 176.600 -0.229 0.000 1.050 244 K CA 1.531 57.721 56.287 -0.163 0.000 0.927 244 K CB -0.339 32.076 32.500 -0.142 0.000 0.714 244 K HN 0.516 nan 8.250 nan 0.000 0.447 245 L N 0.882 121.963 121.223 -0.236 0.000 2.317 245 L HA 0.293 4.634 4.340 0.002 0.000 0.281 245 L C 0.786 177.454 176.870 -0.336 0.000 1.024 245 L CA -0.673 53.971 54.840 -0.327 0.000 0.810 245 L CB 1.692 43.584 42.059 -0.278 0.000 1.240 245 L HN -0.024 nan 8.230 nan 0.000 0.427 246 K N 1.610 121.686 120.400 -0.540 0.000 2.166 246 K HA 0.252 4.573 4.320 0.002 0.000 0.201 246 K C 0.394 176.821 176.600 -0.288 0.000 1.052 246 K CA 0.779 56.787 56.287 -0.466 0.000 0.969 246 K CB 0.420 32.451 32.500 -0.783 0.000 0.761 246 K HN 0.770 nan 8.250 nan 0.000 0.459 247 G N -1.625 106.949 108.800 -0.376 0.000 2.559 247 G HA2 0.666 4.627 3.960 0.002 0.000 0.291 247 G HA3 0.666 4.627 3.960 0.002 0.000 0.291 247 G C -1.727 173.138 174.900 -0.059 0.000 1.424 247 G CA -0.427 44.644 45.100 -0.048 0.000 0.786 247 G HN 0.296 nan 8.290 nan 0.000 0.485 251 D N 0.956 121.185 120.400 -0.286 0.000 2.469 251 D HA 0.320 4.961 4.640 0.002 0.000 0.213 251 D C -0.454 175.706 176.300 -0.233 0.000 1.135 251 D CA 0.271 54.209 54.000 -0.102 0.000 0.834 251 D CB 1.050 41.777 40.800 -0.122 0.000 1.009 251 D HN 0.305 nan 8.370 nan 0.000 0.507 252 V N -2.372 117.137 119.914 -0.676 0.000 3.049 252 V HA 0.762 4.883 4.120 0.002 0.000 0.309 252 V C -0.929 174.618 176.094 -0.913 0.000 1.148 252 V CA -1.007 60.988 62.300 -0.509 0.000 0.990 252 V CB 1.560 33.144 31.823 -0.398 0.000 1.039 252 V HN -0.086 nan 8.190 nan 0.000 0.430 253 F N 0.109 120.023 119.950 -0.060 0.000 2.715 253 F HA 0.602 5.130 4.527 0.001 0.000 0.318 253 F C 1.602 177.385 175.800 -0.028 0.000 1.141 253 F CA -0.310 57.658 58.000 -0.054 0.000 0.950 253 F CB 1.995 40.949 39.000 -0.077 0.000 1.374 253 F HN 0.643 nan 8.300 nan 0.000 0.477 254 S N -0.522 115.277 115.700 0.165 0.000 2.387 254 S HA -0.128 4.343 4.470 0.002 0.000 0.230 254 S C 0.141 174.798 174.600 0.096 0.000 1.035 254 S CA 1.106 59.358 58.200 0.087 0.000 1.014 254 S CB -0.412 62.829 63.200 0.067 0.000 0.836 254 S HN 0.643 nan 8.310 nan 0.000 0.466 255 Q N 0.315 120.190 119.800 0.125 0.000 2.289 255 Q HA 0.519 4.860 4.340 0.002 0.000 0.270 255 Q C -1.694 174.376 176.000 0.116 0.000 1.038 255 Q CA -0.301 55.565 55.803 0.104 0.000 0.812 255 Q CB 2.362 31.145 28.738 0.076 0.000 1.300 255 Q HN 0.413 nan 8.270 nan 0.000 0.427 256 E N 2.516 122.792 120.200 0.127 0.000 2.191 256 E HA 0.399 4.750 4.350 0.002 0.000 0.263 256 E C -2.338 174.325 176.600 0.106 0.000 0.881 256 E CA -1.867 54.611 56.400 0.129 0.000 0.757 256 E CB 1.357 31.189 29.700 0.220 0.000 1.147 256 E HN 0.341 nan 8.360 nan 0.000 0.414 257 P HA 0.031 nan 4.420 nan 0.000 0.268 257 P C -0.838 176.502 177.300 0.066 0.000 1.205 257 P CA -0.627 62.524 63.100 0.085 0.000 0.771 257 P CB 0.370 32.134 31.700 0.107 0.000 0.858 258 L N 6.118 127.319 121.223 -0.036 0.000 2.513 258 L HA 0.200 4.541 4.340 0.002 0.000 0.272 258 L C -2.150 174.862 176.870 0.238 0.000 1.187 258 L CA -1.318 53.476 54.840 -0.077 0.000 0.895 258 L CB -0.518 41.165 42.059 -0.626 0.000 1.147 258 L HN 0.336 nan 8.230 nan 0.000 0.483 259 P HA 0.061 nan 4.420 nan 0.000 0.269 259 P C 0.026 177.546 177.300 0.367 0.000 1.215 259 P CA -0.302 62.930 63.100 0.220 0.000 0.780 259 P CB 0.476 32.255 31.700 0.132 0.000 0.898 260 Q N 1.446 121.354 119.800 0.180 0.000 2.152 260 Q HA -0.209 4.132 4.340 0.002 0.000 0.206 260 Q C 1.412 177.507 176.000 0.158 0.000 0.985 260 Q CA 1.847 57.676 55.803 0.043 0.000 0.863 260 Q CB -0.442 28.257 28.738 -0.065 0.000 0.904 260 Q HN 0.537 nan 8.270 nan 0.000 0.422 261 E N 0.697 120.985 120.200 0.146 0.000 2.338 261 E HA -0.031 4.320 4.350 0.002 0.000 0.197 261 E C 0.557 177.258 176.600 0.169 0.000 1.007 261 E CA 0.152 56.629 56.400 0.129 0.000 0.849 261 E CB -0.076 29.675 29.700 0.085 0.000 0.774 261 E HN 0.080 nan 8.360 nan 0.000 0.506 262 S N 1.197 117.033 115.700 0.226 0.000 2.544 262 S HA 0.004 4.475 4.470 0.002 0.000 0.290 262 S C -1.851 172.867 174.600 0.196 0.000 1.276 262 S CA -1.212 57.088 58.200 0.167 0.000 1.075 262 S CB 0.604 63.849 63.200 0.075 0.000 0.849 262 S HN -0.108 nan 8.310 nan 0.000 0.494 263 P HA 0.092 nan 4.420 nan 0.000 0.242 263 P C 0.953 178.354 177.300 0.167 0.000 1.197 263 P CA 0.370 63.562 63.100 0.154 0.000 0.765 263 P CB 0.052 31.827 31.700 0.124 0.000 0.936 264 L N -2.656 118.624 121.223 0.096 0.000 2.093 264 L HA -0.079 4.262 4.340 0.002 0.000 0.208 264 L C 2.238 179.165 176.870 0.094 0.000 1.085 264 L CA 1.424 56.299 54.840 0.059 0.000 0.755 264 L CB -0.901 41.133 42.059 -0.040 0.000 0.904 264 L HN 0.019 nan 8.230 nan 0.000 0.435 265 W N 0.561 121.915 121.300 0.090 0.000 2.304 265 W HA -0.234 4.427 4.660 0.001 0.000 0.315 265 W C 2.669 179.235 176.519 0.078 0.000 1.233 265 W CA 1.020 58.402 57.345 0.062 0.000 1.261 265 W CB -0.165 29.309 29.460 0.024 0.000 1.150 265 W HN 0.022 nan 8.180 nan 0.000 0.494 266 R N -1.371 119.323 120.500 0.324 0.000 2.276 266 R HA 0.007 4.348 4.340 0.002 0.000 0.196 266 R C 0.667 177.053 176.300 0.143 0.000 0.961 266 R CA 0.045 56.264 56.100 0.198 0.000 1.024 266 R CB -0.367 30.018 30.300 0.142 0.000 0.940 266 R HN 0.050 nan 8.270 nan 0.000 0.480 267 H N 3.295 122.437 119.070 0.120 0.000 2.975 267 H HA 0.041 4.598 4.556 0.002 0.000 0.303 267 H C -1.572 173.820 175.328 0.107 0.000 1.023 267 H CA -1.520 54.585 56.048 0.094 0.000 1.473 267 H CB 1.505 31.313 29.762 0.076 0.000 1.498 267 H HN -0.028 nan 8.280 nan 0.000 0.549 268 P HA 0.027 nan 4.420 nan 0.000 0.241 268 P C 0.556 177.991 177.300 0.225 0.000 1.191 268 P CA 0.573 63.741 63.100 0.114 0.000 0.771 268 P CB 0.325 32.041 31.700 0.026 0.000 0.929 269 R N -0.592 120.142 120.500 0.391 0.000 2.468 269 R HA 0.267 4.608 4.340 0.002 0.000 0.280 269 R C -0.266 176.218 176.300 0.306 0.000 0.963 269 R CA -0.019 56.291 56.100 0.348 0.000 1.083 269 R CB 0.717 31.209 30.300 0.320 0.000 1.200 269 R HN -0.035 nan 8.270 nan 0.000 0.541 270 V N 1.530 121.621 119.914 0.296 0.000 2.284 270 V HA 0.449 4.569 4.120 0.002 0.000 0.274 270 V C 0.224 176.441 176.094 0.206 0.000 1.023 270 V CA -0.786 61.638 62.300 0.206 0.000 0.808 270 V CB 0.971 32.876 31.823 0.137 0.000 1.035 270 V HN 0.260 nan 8.190 nan 0.000 0.445 274 P HA 0.197 nan 4.420 nan 0.000 0.237 274 P C 0.212 177.706 177.300 0.323 0.000 1.788 274 P CA 0.384 63.633 63.100 0.249 0.000 1.061 274 P CB -1.310 30.498 31.700 0.182 0.000 1.967 275 H N 2.443 121.660 119.070 0.246 0.000 2.499 275 H HA -0.176 4.381 4.556 0.002 0.000 0.321 275 H C 0.073 175.487 175.328 0.143 0.000 1.026 275 H CA -0.096 56.060 56.048 0.180 0.000 1.077 275 H CB -0.788 29.078 29.762 0.174 0.000 1.612 275 H HN 0.345 nan 8.280 nan 0.000 0.374 276 I N -1.445 119.318 120.570 0.322 0.000 4.026 276 I HA 0.443 4.614 4.170 0.002 0.000 0.324 276 I C 1.541 177.796 176.117 0.230 0.000 1.474 276 I CA 0.306 61.751 61.300 0.242 0.000 1.107 276 I CB -0.119 37.994 38.000 0.187 0.000 1.345 276 I HN 0.267 nan 8.210 nan 0.000 0.531 277 A N 1.483 124.435 122.820 0.219 0.000 1.908 277 A HA 0.565 4.886 4.320 0.002 0.000 0.218 277 A C 1.390 179.061 177.584 0.146 0.000 1.181 277 A CA 1.417 53.560 52.037 0.177 0.000 0.627 277 A CB -0.444 18.472 19.000 -0.140 0.000 0.818 277 A HN 0.903 nan 8.150 nan 0.000 0.445 278 A N -0.810 122.081 122.820 0.118 0.000 2.485 278 A HA 0.534 4.855 4.320 0.002 0.000 0.285 278 A C -0.566 177.071 177.584 0.087 0.000 1.045 278 A CA 0.063 52.156 52.037 0.092 0.000 0.792 278 A CB 0.717 19.755 19.000 0.065 0.000 1.307 278 A HN 1.366 nan 8.150 nan 0.000 0.406 279 V N 0.295 120.253 119.914 0.074 0.000 2.667 279 V HA 0.860 4.981 4.120 0.002 0.000 0.308 279 V C 0.361 176.492 176.094 0.061 0.000 1.048 279 V CA -0.321 62.020 62.300 0.068 0.000 0.928 279 V CB 1.357 33.219 31.823 0.065 0.000 1.004 279 V HN 0.992 nan 8.190 nan 0.000 0.444 280 T N 3.421 118.030 114.554 0.091 0.000 2.932 280 T HA 0.247 4.598 4.350 0.002 0.000 0.312 280 T C 0.205 174.937 174.700 0.052 0.000 1.071 280 T CA -0.285 61.878 62.100 0.105 0.000 1.128 280 T CB 0.009 68.995 68.868 0.196 0.000 0.984 280 T HN 0.772 nan 8.240 nan 0.000 0.549 281 R N 5.467 125.982 120.500 0.024 0.000 2.198 281 R HA 0.244 4.585 4.340 0.002 0.000 0.339 281 R C -1.806 174.448 176.300 -0.077 0.000 1.020 281 R CA -2.566 53.501 56.100 -0.055 0.000 0.864 281 R CB 0.732 31.006 30.300 -0.042 0.000 1.105 281 R HN 0.514 nan 8.270 nan 0.000 0.463 282 P HA -0.233 nan 4.420 nan 0.000 0.216 282 P C 1.016 178.154 177.300 -0.269 0.000 1.157 282 P CA 1.933 64.740 63.100 -0.488 0.000 0.880 282 P CB 0.305 31.301 31.700 -1.173 0.000 0.791 283 A N -0.221 122.520 122.820 -0.131 0.000 1.940 283 A HA -0.252 4.069 4.320 0.002 0.000 0.219 283 A C 2.098 179.685 177.584 0.006 0.000 1.176 283 A CA 1.766 53.812 52.037 0.015 0.000 0.631 283 A CB -1.108 17.907 19.000 0.024 0.000 0.814 283 A HN 0.241 nan 8.150 nan 0.000 0.446 284 E N -0.327 119.879 120.200 0.010 0.000 2.107 284 E HA -0.014 4.337 4.350 0.002 0.000 0.191 284 E C 2.296 178.964 176.600 0.113 0.000 0.982 284 E CA 0.724 57.155 56.400 0.052 0.000 0.809 284 E CB -0.262 29.465 29.700 0.045 0.000 0.756 284 E HN 0.614 nan 8.360 nan 0.000 0.459 285 A N 1.729 124.636 122.820 0.145 0.000 1.902 285 A HA -0.153 4.167 4.320 0.002 0.000 0.217 285 A C 2.166 179.897 177.584 0.244 0.000 1.181 285 A CA 0.915 53.118 52.037 0.277 0.000 0.623 285 A CB -0.356 18.927 19.000 0.472 0.000 0.818 285 A HN 0.101 nan 8.150 nan 0.000 0.443 286 I N 0.158 120.799 120.570 0.117 0.000 2.315 286 I HA -0.196 3.975 4.170 0.002 0.000 0.248 286 I C 2.113 178.224 176.117 -0.011 0.000 1.117 286 I CA 2.051 63.375 61.300 0.039 0.000 1.404 286 I CB -1.312 36.649 38.000 -0.064 0.000 1.071 286 I HN 0.391 nan 8.210 nan 0.000 0.419 287 D N 0.171 120.580 120.400 0.016 0.000 2.097 287 D HA -0.274 4.367 4.640 0.002 0.000 0.195 287 D C 2.262 178.560 176.300 -0.002 0.000 0.989 287 D CA 1.304 55.303 54.000 -0.002 0.000 0.827 287 D CB -0.170 40.644 40.800 0.023 0.000 0.966 287 D HN 0.327 nan 8.370 nan 0.000 0.456 288 Y N 0.863 121.150 120.300 -0.022 0.000 2.114 288 Y HA -0.130 4.421 4.550 0.002 0.000 0.284 288 Y C 2.014 177.853 175.900 -0.103 0.000 1.143 288 Y CA 1.576 59.664 58.100 -0.021 0.000 1.135 288 Y CB -0.486 37.998 38.460 0.040 0.000 0.980 288 Y HN 0.026 nan 8.280 nan 0.000 0.499 289 I N -0.469 119.874 120.570 -0.379 0.000 2.127 289 I HA -0.369 3.802 4.170 0.002 0.000 0.241 289 I C 2.843 178.543 176.117 -0.696 0.000 1.075 289 I CA 1.719 62.558 61.300 -0.768 0.000 1.334 289 I CB -0.873 36.819 38.000 -0.514 0.000 1.040 289 I HN 0.334 nan 8.210 nan 0.000 0.405 290 S N 0.981 116.445 115.700 -0.394 0.000 2.392 290 S HA -0.287 4.184 4.470 0.002 0.000 0.225 290 S C 2.230 176.649 174.600 -0.301 0.000 1.041 290 S CA 1.860 59.881 58.200 -0.298 0.000 1.100 290 S CB -0.302 62.790 63.200 -0.180 0.000 1.029 290 S HN 0.297 nan 8.310 nan 0.000 0.424 291 R N -0.198 120.146 120.500 -0.260 0.000 2.091 291 R HA -0.074 4.267 4.340 0.002 0.000 0.238 291 R C 2.579 178.720 176.300 -0.265 0.000 1.136 291 R CA 1.922 57.897 56.100 -0.209 0.000 0.959 291 R CB -1.000 29.219 30.300 -0.136 0.000 0.856 291 R HN 0.491 nan 8.270 nan 0.000 0.437 292 T N 1.295 115.579 114.554 -0.449 0.000 2.708 292 T HA -0.098 4.253 4.350 0.002 0.000 0.266 292 T C 1.906 176.429 174.700 -0.295 0.000 1.037 292 T CA 1.154 62.994 62.100 -0.433 0.000 1.146 292 T CB -0.133 68.300 68.868 -0.725 0.000 0.865 292 T HN 0.157 nan 8.240 nan 0.000 0.435 293 I N 1.784 122.129 120.570 -0.376 0.000 2.226 293 I HA -0.212 3.959 4.170 0.002 0.000 0.245 293 I C 2.997 178.980 176.117 -0.224 0.000 1.100 293 I CA 1.695 62.761 61.300 -0.392 0.000 1.374 293 I CB -0.735 36.874 38.000 -0.651 0.000 1.057 293 I HN 0.437 nan 8.210 nan 0.000 0.413 294 T N -1.525 112.915 114.554 -0.190 0.000 2.788 294 T HA -0.230 4.121 4.350 0.002 0.000 0.268 294 T C 1.745 176.407 174.700 -0.062 0.000 1.044 294 T CA 1.175 63.211 62.100 -0.107 0.000 1.139 294 T CB -0.410 68.399 68.868 -0.098 0.000 0.867 294 T HN 0.422 nan 8.240 nan 0.000 0.454 295 Q N 0.663 120.422 119.800 -0.068 0.000 2.079 295 Q HA 0.123 4.464 4.340 0.002 0.000 0.200 295 Q C 2.512 178.520 176.000 0.013 0.000 0.974 295 Q CA 1.193 56.981 55.803 -0.025 0.000 0.840 295 Q CB -0.398 28.326 28.738 -0.024 0.000 0.898 295 Q HN 0.515 nan 8.270 nan 0.000 0.430 296 L N 0.759 121.998 121.223 0.026 0.000 2.083 296 L HA -0.174 4.167 4.340 0.002 0.000 0.209 296 L C 2.288 179.229 176.870 0.118 0.000 1.083 296 L CA 0.808 55.710 54.840 0.103 0.000 0.752 296 L CB -0.331 41.838 42.059 0.184 0.000 0.899 296 L HN 0.181 nan 8.230 nan 0.000 0.433 297 E N 0.554 120.813 120.200 0.099 0.000 2.150 297 E HA -0.169 4.182 4.350 0.002 0.000 0.193 297 E C 1.939 178.567 176.600 0.046 0.000 0.985 297 E CA 0.989 57.446 56.400 0.095 0.000 0.814 297 E CB 0.018 29.761 29.700 0.071 0.000 0.752 297 E HN 0.510 nan 8.360 nan 0.000 0.466 298 K N -0.706 119.710 120.400 0.027 0.000 2.418 298 K HA 0.067 4.388 4.320 0.002 0.000 0.195 298 K C 1.079 177.695 176.600 0.026 0.000 1.035 298 K CA 0.600 56.896 56.287 0.015 0.000 1.003 298 K CB 0.555 33.057 32.500 0.003 0.000 0.793 298 K HN 0.184 nan 8.250 nan 0.000 0.494 299 G N 1.980 110.805 108.800 0.042 0.000 2.141 299 G HA2 -0.188 3.773 3.960 0.002 0.000 0.242 299 G HA3 -0.188 3.773 3.960 0.002 0.000 0.242 299 G C -0.304 174.622 174.900 0.044 0.000 0.982 299 G CA -0.199 44.928 45.100 0.045 0.000 0.662 299 G HN 0.185 nan 8.290 nan 0.000 0.527 300 E N 0.847 121.071 120.200 0.041 0.000 2.343 300 E HA 0.413 4.764 4.350 0.002 0.000 0.269 300 E C -2.192 174.443 176.600 0.057 0.000 1.047 300 E CA -1.787 54.637 56.400 0.040 0.000 0.874 300 E CB 0.835 30.552 29.700 0.029 0.000 1.033 300 E HN 0.187 nan 8.360 nan 0.000 0.409 301 P HA 0.084 nan 4.420 nan 0.000 0.272 301 P C -0.563 176.794 177.300 0.095 0.000 1.223 301 P CA -0.202 62.944 63.100 0.078 0.000 0.784 301 P CB 0.739 32.477 31.700 0.063 0.000 0.923 302 V N -1.684 118.313 119.914 0.140 0.000 3.206 302 V HA 0.930 5.051 4.120 0.002 0.000 0.305 302 V C -0.628 175.612 176.094 0.244 0.000 1.257 302 V CA -0.590 61.818 62.300 0.181 0.000 1.057 302 V CB 1.775 33.708 31.823 0.182 0.000 1.075 302 V HN 0.740 nan 8.190 nan 0.000 0.443 303 T N -1.732 112.994 114.554 0.286 0.000 2.716 303 T HA 0.837 5.188 4.350 0.002 0.000 0.286 303 T C 0.061 175.035 174.700 0.456 0.000 1.052 303 T CA -0.336 61.940 62.100 0.294 0.000 1.024 303 T CB 1.428 70.398 68.868 0.169 0.000 1.349 303 T HN 1.926 nan 8.240 nan 0.000 0.525 304 G N 0.916 109.963 108.800 0.413 0.000 2.468 304 G HA2 0.538 4.499 3.960 0.002 0.000 0.315 304 G HA3 0.538 4.499 3.960 0.002 0.000 0.315 304 G C -0.551 174.437 174.900 0.147 0.000 1.203 304 G CA -0.707 44.523 45.100 0.216 0.000 0.962 304 G HN 0.734 nan 8.290 nan 0.000 0.476 305 Q N 1.047 120.787 119.800 -0.100 0.000 2.299 305 Q HA 0.354 4.695 4.340 0.002 0.000 0.246 305 Q C 0.182 176.047 176.000 -0.225 0.000 0.935 305 Q CA -0.709 54.836 55.803 -0.429 0.000 0.887 305 Q CB 2.257 30.662 28.738 -0.555 0.000 1.223 305 Q HN 0.349 nan 8.270 nan 0.000 0.439 306 V N 1.429 121.212 119.914 -0.218 0.000 2.843 306 V HA -0.050 4.071 4.120 0.002 0.000 0.305 306 V C 0.237 176.222 176.094 -0.182 0.000 1.065 306 V CA 0.078 62.290 62.300 -0.146 0.000 1.116 306 V CB 0.774 32.539 31.823 -0.097 0.000 0.968 306 V HN 0.742 nan 8.190 nan 0.000 0.487 307 D N 3.043 123.322 120.400 -0.202 0.000 2.467 307 D HA 0.228 4.869 4.640 0.002 0.000 0.220 307 D C 1.208 177.407 176.300 -0.168 0.000 1.103 307 D CA -0.367 53.512 54.000 -0.203 0.000 0.886 307 D CB 0.692 41.331 40.800 -0.270 0.000 1.025 307 D HN 0.428 nan 8.370 nan 0.000 0.514 308 R N 2.329 122.753 120.500 -0.126 0.000 2.127 308 R HA -0.134 4.207 4.340 0.002 0.000 0.238 308 R C 1.912 178.164 176.300 -0.079 0.000 1.134 308 R CA 1.344 57.389 56.100 -0.092 0.000 0.975 308 R CB -0.051 30.200 30.300 -0.082 0.000 0.865 308 R HN 0.411 nan 8.270 nan 0.000 0.447 309 A N 2.314 125.081 122.820 -0.088 0.000 1.858 309 A HA -0.219 4.102 4.320 0.002 0.000 0.216 309 A C 2.189 179.734 177.584 -0.065 0.000 1.190 309 A CA 1.694 53.688 52.037 -0.070 0.000 0.617 309 A CB -0.490 18.468 19.000 -0.071 0.000 0.827 309 A HN 0.417 nan 8.150 nan 0.000 0.443 310 R N -1.409 119.025 120.500 -0.109 0.000 2.153 310 R HA 0.214 4.555 4.340 0.002 0.000 0.218 310 R C 1.251 177.548 176.300 -0.005 0.000 1.072 310 R CA 1.227 57.273 56.100 -0.091 0.000 0.990 310 R CB -0.557 29.604 30.300 -0.232 0.000 0.889 310 R HN 1.045 nan 8.270 nan 0.000 0.452 311 G N 0.304 109.079 108.800 -0.043 0.000 2.130 311 G HA2 -0.278 3.683 3.960 0.002 0.000 0.216 311 G HA3 -0.278 3.683 3.960 0.002 0.000 0.216 311 G C -0.274 174.724 174.900 0.163 0.000 0.999 311 G CA 0.390 45.521 45.100 0.051 0.000 0.686 311 G HN 0.691 nan 8.290 nan 0.000 0.515 312 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 312 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 312 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 312 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 312 Y HN 0.000 nan 8.280 nan 0.000 0.758