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 3gag_1_B DATA FIRST_RESID 3 DATA SEQUENCE NDYLNFLDGR VSVRRFDPDA VLPNDLIKDX LEHASYAPSG NNFQPWRVVV DATA SEQUENCE VKNKNKQEDL KKLAALQPQV ATASAVFLLF GDENAYDLTW WQEFHVQKGI DATA SEQUENCE ITKDEAAARA ERIRQYFDLH PEDKETQGLR LDVGLFAXNL XQVVRVYGYD DATA SEQUENCE SVPXRGVDFD AIKTYLDXPN GWEPILXLPV GKALQAGNPH VRKSVAEFAE DATA SEQUENCE IIE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.487 175.510 -0.038 0.000 1.280 3 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 3 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 4 D N 0.543 120.858 120.400 -0.142 0.000 2.144 4 D HA -0.069 4.572 4.640 0.001 0.000 0.200 4 D C 1.298 177.595 176.300 -0.006 0.000 0.978 4 D CA 1.268 55.188 54.000 -0.133 0.000 0.833 4 D CB -0.215 40.418 40.800 -0.279 0.000 0.961 4 D HN 0.417 nan 8.370 nan 0.000 0.470 5 Y N 0.403 120.741 120.300 0.064 0.000 2.242 5 Y HA -0.045 4.506 4.550 0.001 0.000 0.291 5 Y C 2.183 178.178 175.900 0.157 0.000 1.137 5 Y CA 0.055 58.222 58.100 0.111 0.000 1.181 5 Y CB -0.791 37.708 38.460 0.064 0.000 0.989 5 Y HN -0.045 nan 8.280 nan 0.000 0.527 6 L N 0.496 121.859 121.223 0.233 0.000 2.056 6 L HA -0.174 4.167 4.340 0.001 0.000 0.207 6 L C 1.805 178.751 176.870 0.126 0.000 1.078 6 L CA 1.646 56.578 54.840 0.154 0.000 0.749 6 L CB -0.882 41.237 42.059 0.101 0.000 0.901 6 L HN 0.094 nan 8.230 nan 0.000 0.433 7 N N -0.914 117.856 118.700 0.117 0.000 2.166 7 N HA -0.240 4.501 4.740 0.001 0.000 0.186 7 N C 1.760 177.346 175.510 0.127 0.000 1.019 7 N CA 1.508 54.616 53.050 0.096 0.000 0.856 7 N CB -0.577 37.954 38.487 0.074 0.000 0.993 7 N HN 0.403 nan 8.380 nan 0.000 0.426 8 F N 1.788 121.771 119.950 0.053 0.000 2.069 8 F HA -0.083 4.445 4.527 0.002 0.000 0.298 8 F C 2.032 177.863 175.800 0.052 0.000 1.113 8 F CA 1.200 59.232 58.000 0.054 0.000 1.214 8 F CB -0.593 38.457 39.000 0.083 0.000 0.978 8 F HN -0.066 nan 8.300 nan 0.000 0.474 9 L N 0.095 121.258 121.223 -0.100 0.000 2.042 9 L HA -0.258 4.083 4.340 0.001 0.000 0.210 9 L C 2.107 178.881 176.870 -0.160 0.000 1.076 9 L CA 1.669 56.381 54.840 -0.214 0.000 0.749 9 L CB -0.976 41.080 42.059 -0.006 0.000 0.893 9 L HN 0.111 nan 8.230 nan 0.000 0.432 10 D N 0.124 120.499 120.400 -0.042 0.000 2.263 10 D HA -0.120 4.521 4.640 0.001 0.000 0.208 10 D C 2.068 178.411 176.300 0.072 0.000 0.971 10 D CA 1.276 55.302 54.000 0.043 0.000 0.867 10 D CB -0.257 40.584 40.800 0.068 0.000 0.929 10 D HN 0.372 nan 8.370 nan 0.000 0.492 11 G N 0.050 108.813 108.800 -0.062 0.000 2.598 11 G HA2 -0.177 3.784 3.960 0.001 0.000 0.215 11 G HA3 -0.177 3.784 3.960 0.001 0.000 0.215 11 G C 0.926 175.768 174.900 -0.097 0.000 1.131 11 G CA -0.329 44.722 45.100 -0.081 0.000 0.785 11 G HN 0.112 nan 8.290 nan 0.000 0.539 12 R N 0.771 121.207 120.500 -0.106 0.000 2.351 12 R HA 0.324 4.665 4.340 0.001 0.000 0.318 12 R C -0.611 175.721 176.300 0.052 0.000 1.055 12 R CA 0.082 56.140 56.100 -0.070 0.000 0.968 12 R CB 0.415 30.649 30.300 -0.110 0.000 0.974 12 R HN 0.101 nan 8.270 nan 0.000 0.439 13 V N 0.308 120.218 119.914 -0.007 0.000 3.130 13 V HA 0.469 4.590 4.120 0.001 0.000 0.310 13 V C -0.223 175.865 176.094 -0.009 0.000 1.158 13 V CA -1.128 61.166 62.300 -0.009 0.000 1.029 13 V CB 2.024 33.748 31.823 -0.165 0.000 1.057 13 V HN 0.615 nan 8.190 nan 0.000 0.436 14 S N 1.086 116.782 115.700 -0.007 0.000 2.510 14 S HA 0.545 5.016 4.470 0.001 0.000 0.279 14 S C -0.211 174.355 174.600 -0.057 0.000 1.284 14 S CA -0.302 57.893 58.200 -0.009 0.000 1.059 14 S CB 0.892 64.089 63.200 -0.004 0.000 0.901 14 S HN 0.709 nan 8.310 nan 0.000 0.491 15 V N 5.278 125.149 119.914 -0.073 0.000 2.417 15 V HA 0.395 4.516 4.120 0.001 0.000 0.291 15 V C 0.701 176.539 176.094 -0.428 0.000 1.024 15 V CA -0.575 61.586 62.300 -0.232 0.000 0.861 15 V CB 1.496 33.191 31.823 -0.213 0.000 0.985 15 V HN 0.865 nan 8.190 nan 0.000 0.436 16 R N 1.870 122.117 120.500 -0.423 0.000 2.476 16 R HA 0.201 4.542 4.340 0.001 0.000 0.276 16 R C 0.145 176.176 176.300 -0.447 0.000 0.941 16 R CA -0.224 55.651 56.100 -0.375 0.000 1.088 16 R CB 0.906 31.113 30.300 -0.156 0.000 1.216 16 R HN 0.421 nan 8.270 nan 0.000 0.533 17 R N 0.855 121.033 120.500 -0.537 0.000 2.310 17 R HA 0.392 4.733 4.340 0.001 0.000 0.316 17 R C -1.276 174.786 176.300 -0.396 0.000 1.004 17 R CA -0.514 55.386 56.100 -0.333 0.000 0.900 17 R CB 0.081 30.274 30.300 -0.179 0.000 1.152 17 R HN -0.033 nan 8.270 nan 0.000 0.513 18 F N 0.088 120.052 119.950 0.024 0.000 2.523 18 F HA 0.403 4.931 4.527 0.001 0.000 0.329 18 F C 0.862 176.682 175.800 0.034 0.000 1.061 18 F CA -1.645 56.377 58.000 0.037 0.000 0.967 18 F CB 1.180 40.213 39.000 0.055 0.000 1.218 18 F HN 0.324 nan 8.300 nan 0.000 0.480 19 D N 3.739 124.297 120.400 0.263 0.000 2.336 19 D HA 0.157 4.798 4.640 0.001 0.000 0.249 19 D C -1.651 174.732 176.300 0.139 0.000 1.213 19 D CA -2.095 51.995 54.000 0.151 0.000 0.870 19 D CB 1.261 42.130 40.800 0.115 0.000 1.076 19 D HN 0.142 nan 8.370 nan 0.000 0.483 20 P HA -0.040 nan 4.420 nan 0.000 0.230 20 P C 0.243 177.582 177.300 0.065 0.000 1.158 20 P CA 0.543 63.694 63.100 0.085 0.000 0.769 20 P CB 0.601 32.342 31.700 0.068 0.000 0.807 21 D N -0.388 120.050 120.400 0.063 0.000 2.354 21 D HA 0.122 4.763 4.640 0.001 0.000 0.209 21 D C 1.020 177.356 176.300 0.061 0.000 1.015 21 D CA 0.128 54.160 54.000 0.053 0.000 0.867 21 D CB 0.041 40.867 40.800 0.043 0.000 0.933 21 D HN 0.101 nan 8.370 nan 0.000 0.520 22 A N 0.808 123.677 122.820 0.081 0.000 2.407 22 A HA 0.372 4.692 4.320 0.001 0.000 0.248 22 A C 0.203 177.856 177.584 0.115 0.000 1.082 22 A CA -0.091 52.008 52.037 0.104 0.000 0.785 22 A CB 0.712 19.792 19.000 0.133 0.000 1.020 22 A HN -0.034 nan 8.150 nan 0.000 0.489 23 V N 2.502 122.497 119.914 0.135 0.000 2.628 23 V HA 0.445 4.566 4.120 0.001 0.000 0.306 23 V C -0.705 175.482 176.094 0.155 0.000 1.045 23 V CA -0.577 61.786 62.300 0.104 0.000 0.905 23 V CB 1.612 33.476 31.823 0.069 0.000 0.997 23 V HN 0.791 nan 8.190 nan 0.000 0.436 24 L N 8.099 129.332 121.223 0.016 0.000 2.324 24 L HA 0.658 4.999 4.340 0.001 0.000 0.274 24 L C -2.407 174.397 176.870 -0.111 0.000 1.012 24 L CA -2.081 52.664 54.840 -0.158 0.000 0.859 24 L CB 1.415 43.245 42.059 -0.383 0.000 1.224 24 L HN 0.398 nan 8.230 nan 0.000 0.429 25 P HA 0.193 nan 4.420 nan 0.000 0.272 25 P C -0.160 177.092 177.300 -0.080 0.000 1.223 25 P CA -0.064 63.008 63.100 -0.046 0.000 0.784 25 P CB 0.815 32.510 31.700 -0.008 0.000 0.923 26 N N 1.411 120.073 118.700 -0.063 0.000 2.223 26 N HA -0.168 4.573 4.740 0.001 0.000 0.185 26 N C 1.248 176.721 175.510 -0.061 0.000 1.016 26 N CA 1.470 54.479 53.050 -0.069 0.000 0.863 26 N CB -0.676 37.779 38.487 -0.053 0.000 0.983 26 N HN 0.572 nan 8.380 nan 0.000 0.429 27 D N 0.783 121.155 120.400 -0.046 0.000 2.117 27 D HA -0.165 4.476 4.640 0.001 0.000 0.197 27 D C 1.896 178.151 176.300 -0.076 0.000 0.987 27 D CA 0.889 54.866 54.000 -0.037 0.000 0.829 27 D CB -0.767 40.026 40.800 -0.011 0.000 0.961 27 D HN 0.270 nan 8.370 nan 0.000 0.460 28 L N 0.013 121.160 121.223 -0.127 0.000 2.093 28 L HA -0.052 4.289 4.340 0.001 0.000 0.208 28 L C 2.874 179.584 176.870 -0.266 0.000 1.085 28 L CA 0.629 55.300 54.840 -0.280 0.000 0.755 28 L CB -0.383 41.476 42.059 -0.333 0.000 0.904 28 L HN -0.022 nan 8.230 nan 0.000 0.435 29 I N 0.178 120.654 120.570 -0.156 0.000 2.151 29 I HA -0.350 3.820 4.170 0.001 0.000 0.243 29 I C 2.563 178.671 176.117 -0.014 0.000 1.080 29 I CA 1.597 62.866 61.300 -0.050 0.000 1.339 29 I CB -0.318 37.632 38.000 -0.083 0.000 1.039 29 I HN 0.236 nan 8.210 nan 0.000 0.409 30 K N 0.439 120.817 120.400 -0.036 0.000 2.026 30 K HA -0.113 4.208 4.320 0.001 0.000 0.208 30 K C 0.670 177.267 176.600 -0.005 0.000 1.048 30 K CA 0.904 57.187 56.287 -0.007 0.000 0.929 30 K CB -0.283 32.213 32.500 -0.006 0.000 0.713 30 K HN 0.278 nan 8.250 nan 0.000 0.439 34 E N 0.832 120.968 120.200 -0.106 0.000 2.028 34 E HA -0.204 4.147 4.350 0.001 0.000 0.191 34 E C 1.861 178.046 176.600 -0.692 0.000 0.988 34 E CA 1.579 57.812 56.400 -0.279 0.000 0.799 34 E CB 0.096 29.643 29.700 -0.255 0.000 0.755 34 E HN 0.480 nan 8.360 nan 0.000 0.447 35 H N -0.242 118.556 119.070 -0.453 0.000 2.387 35 H HA -0.091 4.466 4.556 0.001 0.000 0.299 35 H C 2.057 177.090 175.328 -0.492 0.000 1.090 35 H CA 1.360 57.065 56.048 -0.573 0.000 1.332 35 H CB -0.217 29.436 29.762 -0.180 0.000 1.386 35 H HN 0.335 nan 8.280 nan 0.000 0.516 36 A N 1.080 123.699 122.820 -0.334 0.000 1.933 36 A HA -0.188 4.133 4.320 0.001 0.000 0.218 36 A C 2.668 179.916 177.584 -0.561 0.000 1.175 36 A CA 1.860 53.541 52.037 -0.593 0.000 0.628 36 A CB -0.631 17.774 19.000 -0.992 0.000 0.814 36 A HN 0.526 nan 8.150 nan 0.000 0.444 37 S N -1.437 114.110 115.700 -0.256 0.000 2.507 37 S HA -0.125 4.346 4.470 0.001 0.000 0.235 37 S C 1.449 176.233 174.600 0.308 0.000 0.988 37 S CA 0.913 59.184 58.200 0.118 0.000 0.944 37 S CB -0.715 62.671 63.200 0.310 0.000 0.762 37 S HN 0.529 nan 8.310 nan 0.000 0.526 38 Y N 2.328 122.687 120.300 0.099 0.000 2.632 38 Y HA 0.470 5.020 4.550 0.001 0.000 0.301 38 Y C 1.595 177.575 175.900 0.132 0.000 1.172 38 Y CA -1.049 57.128 58.100 0.129 0.000 1.328 38 Y CB -1.615 36.895 38.460 0.083 0.000 1.016 38 Y HN 0.398 nan 8.280 nan 0.000 0.529 39 A N 2.605 125.550 122.820 0.207 0.000 2.520 39 A HA 0.211 4.532 4.320 0.001 0.000 0.235 39 A C -1.843 175.963 177.584 0.369 0.000 1.065 39 A CA -0.907 51.234 52.037 0.174 0.000 0.764 39 A CB -0.487 18.506 19.000 -0.012 0.000 1.002 39 A HN 0.035 nan 8.150 nan 0.000 0.502 40 P HA 0.391 nan 4.420 nan 0.000 0.276 40 P C -0.595 176.953 177.300 0.414 0.000 1.244 40 P CA -0.142 63.150 63.100 0.320 0.000 0.801 40 P CB 1.274 33.099 31.700 0.207 0.000 1.006 41 S N -1.094 114.816 115.700 0.351 0.000 2.547 41 S HA 0.598 5.069 4.470 0.001 0.000 0.270 41 S C -0.080 174.679 174.600 0.265 0.000 1.150 41 S CA -0.838 57.555 58.200 0.321 0.000 0.850 41 S CB 0.788 64.126 63.200 0.231 0.000 1.118 41 S HN 0.577 nan 8.310 nan 0.000 0.461 42 G N 1.311 110.279 108.800 0.280 0.000 2.254 42 G HA2 0.311 4.272 3.960 0.001 0.000 0.253 42 G HA3 0.311 4.272 3.960 0.001 0.000 0.253 42 G C 0.502 175.589 174.900 0.312 0.000 1.246 42 G CA -0.012 45.234 45.100 0.244 0.000 0.946 42 G HN 0.985 nan 8.290 nan 0.000 0.474 43 N N 0.891 119.680 118.700 0.148 0.000 2.708 43 N HA -0.238 4.503 4.740 0.001 0.000 0.251 43 N C 0.896 176.515 175.510 0.183 0.000 1.123 43 N CA 1.343 54.446 53.050 0.088 0.000 0.739 43 N CB -0.926 37.473 38.487 -0.146 0.000 1.113 43 N HN 0.927 nan 8.380 nan 0.000 0.561 44 N N -1.394 117.444 118.700 0.229 0.000 2.721 44 N HA -0.214 4.527 4.740 0.001 0.000 0.249 44 N C 0.405 176.088 175.510 0.288 0.000 1.072 44 N CA 0.858 54.073 53.050 0.276 0.000 0.710 44 N CB -1.461 37.243 38.487 0.362 0.000 0.993 44 N HN 0.385 nan 8.380 nan 0.000 0.547 45 F N 0.572 120.709 119.950 0.312 0.000 2.407 45 F HA 0.070 4.598 4.527 0.002 0.000 0.299 45 F C 1.359 176.899 175.800 -0.434 0.000 1.097 45 F CA 1.284 59.383 58.000 0.166 0.000 1.422 45 F CB -0.126 39.001 39.000 0.212 0.000 1.067 45 F HN 0.260 nan 8.300 nan 0.000 0.539 46 Q N -0.400 119.108 119.800 -0.487 0.000 2.443 46 Q HA -0.202 4.139 4.340 0.001 0.000 0.337 46 Q C -2.006 173.089 176.000 -1.508 0.000 1.401 46 Q CA 0.239 55.161 55.803 -1.468 0.000 0.943 46 Q CB -1.363 26.819 28.738 -0.926 0.000 1.177 46 Q HN 0.275 nan 8.270 nan 0.000 0.394 47 P HA -0.104 nan 4.420 nan 0.000 0.245 47 P C -0.252 176.651 177.300 -0.661 0.000 1.212 47 P CA 0.411 63.005 63.100 -0.842 0.000 0.774 47 P CB -0.246 31.000 31.700 -0.757 0.000 0.999 48 W N 1.398 122.425 121.300 -0.456 0.000 2.190 48 W HA 0.472 5.132 4.660 0.001 0.000 0.330 48 W C 0.186 176.342 176.519 -0.605 0.000 1.299 48 W CA -0.602 56.395 57.345 -0.581 0.000 1.215 48 W CB 0.001 28.904 29.460 -0.929 0.000 1.147 48 W HN -0.258 nan 8.180 nan 0.000 0.563 49 R N 2.069 122.353 120.500 -0.360 0.000 2.621 49 R HA 0.661 5.002 4.340 0.001 0.000 0.284 49 R C -1.633 174.563 176.300 -0.173 0.000 0.998 49 R CA -1.339 54.461 56.100 -0.501 0.000 0.895 49 R CB 1.779 31.236 30.300 -1.404 0.000 1.195 49 R HN 0.531 nan 8.270 nan 0.000 0.450 50 V N 2.169 122.070 119.914 -0.023 0.000 2.709 50 V HA 0.517 4.638 4.120 0.001 0.000 0.308 50 V C -0.466 175.757 176.094 0.215 0.000 1.062 50 V CA -0.891 61.504 62.300 0.157 0.000 0.901 50 V CB 2.610 34.532 31.823 0.165 0.000 1.003 50 V HN 0.419 nan 8.190 nan 0.000 0.425 51 V N 4.806 124.901 119.914 0.301 0.000 2.444 51 V HA 0.471 4.592 4.120 0.001 0.000 0.294 51 V C -0.397 175.744 176.094 0.079 0.000 1.022 51 V CA -0.589 61.841 62.300 0.216 0.000 0.850 51 V CB 2.072 34.085 31.823 0.317 0.000 0.992 51 V HN 0.625 nan 8.190 nan 0.000 0.426 52 V N 5.871 125.737 119.914 -0.080 0.000 2.370 52 V HA 0.417 4.538 4.120 0.001 0.000 0.279 52 V C -0.048 175.948 176.094 -0.164 0.000 1.029 52 V CA -0.596 61.528 62.300 -0.293 0.000 0.870 52 V CB 1.704 33.174 31.823 -0.589 0.000 0.984 52 V HN 0.585 nan 8.190 nan 0.000 0.451 53 V N 5.434 125.283 119.914 -0.108 0.000 2.350 53 V HA 0.428 4.549 4.120 0.001 0.000 0.276 53 V C 0.196 176.251 176.094 -0.066 0.000 1.028 53 V CA -0.512 61.766 62.300 -0.037 0.000 0.860 53 V CB 1.383 33.233 31.823 0.044 0.000 0.990 53 V HN 0.883 nan 8.190 nan 0.000 0.453 54 K N 5.048 125.412 120.400 -0.061 0.000 2.753 54 K HA 0.378 4.699 4.320 0.001 0.000 0.185 54 K C -0.737 175.847 176.600 -0.028 0.000 1.071 54 K CA -0.288 55.962 56.287 -0.061 0.000 0.999 54 K CB 0.250 32.694 32.500 -0.093 0.000 1.244 54 K HN 0.711 nan 8.250 nan 0.000 0.594 55 N N 3.189 121.885 118.700 -0.007 0.000 3.063 55 N HA 0.051 4.792 4.740 0.001 0.000 0.242 55 N C -0.084 175.439 175.510 0.021 0.000 1.146 55 N CA -0.345 52.710 53.050 0.009 0.000 0.974 55 N CB 1.270 39.767 38.487 0.018 0.000 1.584 55 N HN 0.186 nan 8.380 nan 0.000 0.636 56 K N 1.785 122.196 120.400 0.018 0.000 2.147 56 K HA -0.081 4.240 4.320 0.001 0.000 0.205 56 K C 1.254 177.870 176.600 0.027 0.000 1.049 56 K CA 1.048 57.348 56.287 0.021 0.000 0.936 56 K CB -0.173 32.339 32.500 0.020 0.000 0.722 56 K HN 0.530 nan 8.250 nan 0.000 0.446 57 N N 1.394 120.114 118.700 0.034 0.000 2.188 57 N HA -0.097 4.644 4.740 0.001 0.000 0.184 57 N C 1.353 176.906 175.510 0.071 0.000 1.018 57 N CA 1.244 54.320 53.050 0.044 0.000 0.858 57 N CB 0.122 38.637 38.487 0.046 0.000 0.989 57 N HN 0.162 nan 8.380 nan 0.000 0.426 58 K N -0.053 120.405 120.400 0.096 0.000 2.148 58 K HA -0.061 4.260 4.320 0.001 0.000 0.204 58 K C 1.930 178.576 176.600 0.077 0.000 1.050 58 K CA 0.913 57.302 56.287 0.170 0.000 0.942 58 K CB -0.034 32.581 32.500 0.190 0.000 0.724 58 K HN 0.385 nan 8.250 nan 0.000 0.446 59 Q N 0.418 120.243 119.800 0.041 0.000 2.172 59 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 59 Q C 1.829 177.818 176.000 -0.018 0.000 0.964 59 Q CA 0.794 56.603 55.803 0.011 0.000 0.855 59 Q CB 0.208 28.956 28.738 0.016 0.000 0.918 59 Q HN 0.226 nan 8.270 nan 0.000 0.444 60 E N 1.034 121.227 120.200 -0.012 0.000 2.077 60 E HA -0.176 4.175 4.350 0.001 0.000 0.193 60 E C 1.498 178.055 176.600 -0.072 0.000 0.989 60 E CA 1.028 57.413 56.400 -0.025 0.000 0.800 60 E CB -0.068 29.628 29.700 -0.006 0.000 0.746 60 E HN 0.377 nan 8.360 nan 0.000 0.452 61 D N 0.769 121.104 120.400 -0.109 0.000 2.123 61 D HA -0.129 4.511 4.640 0.001 0.000 0.196 61 D C 2.202 178.290 176.300 -0.353 0.000 0.992 61 D CA 0.674 54.517 54.000 -0.262 0.000 0.833 61 D CB -0.306 40.241 40.800 -0.421 0.000 0.954 61 D HN 0.173 nan 8.370 nan 0.000 0.455 62 L N 0.522 121.570 121.223 -0.291 0.000 2.141 62 L HA -0.121 4.220 4.340 0.001 0.000 0.209 62 L C 2.454 179.244 176.870 -0.133 0.000 1.094 62 L CA 0.868 55.580 54.840 -0.213 0.000 0.763 62 L CB -0.297 41.704 42.059 -0.097 0.000 0.908 62 L HN 0.010 nan 8.230 nan 0.000 0.437 63 K N 0.971 121.314 120.400 -0.095 0.000 2.097 63 K HA -0.201 4.120 4.320 0.001 0.000 0.206 63 K C 2.021 178.575 176.600 -0.076 0.000 1.049 63 K CA 1.369 57.617 56.287 -0.064 0.000 0.933 63 K CB 0.082 32.561 32.500 -0.035 0.000 0.717 63 K HN 0.213 nan 8.250 nan 0.000 0.442 64 K N 0.414 120.759 120.400 -0.092 0.000 2.209 64 K HA -0.086 4.235 4.320 0.001 0.000 0.204 64 K C 1.713 178.258 176.600 -0.092 0.000 1.048 64 K CA 1.070 57.306 56.287 -0.084 0.000 0.940 64 K CB -0.004 32.443 32.500 -0.088 0.000 0.729 64 K HN 0.234 nan 8.250 nan 0.000 0.451 65 L N -0.248 120.902 121.223 -0.122 0.000 2.592 65 L HA 0.134 4.475 4.340 0.001 0.000 0.227 65 L C 1.047 177.840 176.870 -0.129 0.000 1.127 65 L CA -0.199 54.570 54.840 -0.117 0.000 0.884 65 L CB 0.267 42.246 42.059 -0.135 0.000 1.065 65 L HN 0.018 nan 8.230 nan 0.000 0.457 66 A N -0.118 122.633 122.820 -0.116 0.000 2.749 66 A HA 0.632 4.953 4.320 0.001 0.000 0.299 66 A C 1.254 178.788 177.584 -0.084 0.000 1.105 66 A CA 0.312 52.276 52.037 -0.122 0.000 0.987 66 A CB 0.013 18.948 19.000 -0.108 0.000 1.180 66 A HN 0.262 nan 8.150 nan 0.000 0.528 67 A N -0.697 122.080 122.820 -0.072 0.000 2.860 67 A HA -0.183 4.138 4.320 0.001 0.000 0.267 67 A C 1.015 178.575 177.584 -0.039 0.000 1.421 67 A CA 0.997 53.004 52.037 -0.051 0.000 0.831 67 A CB -2.587 16.383 19.000 -0.049 0.000 1.041 67 A HN 1.686 nan 8.150 nan 0.000 0.623 68 L N -3.122 118.077 121.223 -0.041 0.000 3.843 68 L HA -0.266 4.074 4.340 0.001 0.000 0.411 68 L C 0.608 177.466 176.870 -0.020 0.000 1.205 68 L CA 1.157 55.979 54.840 -0.030 0.000 0.945 68 L CB -2.032 40.012 42.059 -0.024 0.000 1.929 68 L HN 0.820 nan 8.230 nan 0.000 0.934 69 Q N 1.311 121.098 119.800 -0.021 0.000 2.286 69 Q HA 0.075 4.416 4.340 0.001 0.000 0.267 69 Q C -0.998 175.008 176.000 0.010 0.000 1.028 69 Q CA -1.270 54.528 55.803 -0.008 0.000 0.901 69 Q CB 0.856 29.588 28.738 -0.010 0.000 1.183 69 Q HN 0.135 nan 8.270 nan 0.000 0.392 70 P HA -0.239 nan 4.420 nan 0.000 0.219 70 P C 1.066 178.410 177.300 0.073 0.000 1.150 70 P CA 1.192 64.311 63.100 0.031 0.000 0.814 70 P CB 0.177 31.889 31.700 0.019 0.000 0.787 71 Q N 0.223 120.082 119.800 0.099 0.000 2.297 71 Q HA -0.077 4.263 4.340 0.001 0.000 0.208 71 Q C 1.825 177.961 176.000 0.227 0.000 0.981 71 Q CA 1.390 57.333 55.803 0.232 0.000 0.876 71 Q CB -1.679 27.203 28.738 0.240 0.000 0.921 71 Q HN 0.120 nan 8.270 nan 0.000 0.446 72 V N 1.549 121.533 119.914 0.116 0.000 2.407 72 V HA -0.179 3.942 4.120 0.001 0.000 0.248 72 V C 2.437 178.563 176.094 0.053 0.000 1.055 72 V CA 1.854 64.196 62.300 0.069 0.000 1.049 72 V CB -0.798 31.039 31.823 0.023 0.000 0.662 72 V HN 0.535 nan 8.190 nan 0.000 0.455 73 A N 0.258 123.112 122.820 0.057 0.000 2.095 73 A HA -0.029 4.291 4.320 0.001 0.000 0.212 73 A C 2.315 179.936 177.584 0.062 0.000 1.162 73 A CA 1.300 53.363 52.037 0.044 0.000 0.753 73 A CB -0.410 18.607 19.000 0.029 0.000 0.840 73 A HN 0.582 nan 8.150 nan 0.000 0.468 74 T N -2.415 112.204 114.554 0.109 0.000 3.051 74 T HA 0.473 4.824 4.350 0.001 0.000 0.255 74 T C 1.022 175.798 174.700 0.127 0.000 1.085 74 T CA 0.500 62.683 62.100 0.138 0.000 1.109 74 T CB -0.483 68.502 68.868 0.196 0.000 0.921 74 T HN 0.559 nan 8.240 nan 0.000 0.488 75 A N 1.483 124.338 122.820 0.058 0.000 2.520 75 A HA 0.431 4.752 4.320 0.001 0.000 0.235 75 A C 1.692 179.196 177.584 -0.134 0.000 1.065 75 A CA 0.068 51.964 52.037 -0.236 0.000 0.764 75 A CB 0.045 18.842 19.000 -0.337 0.000 1.002 75 A HN 0.350 nan 8.150 nan 0.000 0.502 76 S N 0.381 115.983 115.700 -0.163 0.000 2.423 76 S HA 0.276 4.747 4.470 0.001 0.000 0.231 76 S C 0.769 175.318 174.600 -0.084 0.000 1.014 76 S CA 1.188 59.346 58.200 -0.070 0.000 0.965 76 S CB -0.275 62.913 63.200 -0.021 0.000 0.785 76 S HN 1.547 nan 8.310 nan 0.000 0.495 77 A N 0.164 122.926 122.820 -0.097 0.000 2.594 77 A HA 0.607 4.928 4.320 0.001 0.000 0.296 77 A C -1.469 176.110 177.584 -0.009 0.000 1.061 77 A CA -0.584 51.401 52.037 -0.086 0.000 0.689 77 A CB 1.142 20.048 19.000 -0.157 0.000 1.280 77 A HN 0.016 nan 8.150 nan 0.000 0.406 78 V N 2.057 121.960 119.914 -0.018 0.000 2.334 78 V HA 0.449 4.570 4.120 0.001 0.000 0.281 78 V C -1.088 175.053 176.094 0.079 0.000 1.016 78 V CA -0.213 62.132 62.300 0.076 0.000 0.832 78 V CB 0.599 32.455 31.823 0.056 0.000 0.999 78 V HN 0.646 nan 8.190 nan 0.000 0.439 79 F N 5.441 125.391 119.950 0.001 0.000 2.424 79 F HA 0.492 5.019 4.527 0.001 0.000 0.356 79 F C 0.276 176.101 175.800 0.040 0.000 1.110 79 F CA -0.504 57.513 58.000 0.028 0.000 1.161 79 F CB 0.857 39.866 39.000 0.015 0.000 1.115 79 F HN 0.233 nan 8.300 nan 0.000 0.507 80 L N 5.537 126.874 121.223 0.191 0.000 2.280 80 L HA 0.443 4.784 4.340 0.001 0.000 0.287 80 L C -0.655 176.178 176.870 -0.061 0.000 1.023 80 L CA -0.447 54.426 54.840 0.054 0.000 0.819 80 L CB 0.968 43.112 42.059 0.143 0.000 1.212 80 L HN 0.432 nan 8.230 nan 0.000 0.420 81 L N 4.038 125.127 121.223 -0.222 0.000 2.272 81 L HA 0.547 4.888 4.340 0.001 0.000 0.289 81 L C -0.745 175.833 176.870 -0.487 0.000 1.032 81 L CA -0.250 54.482 54.840 -0.180 0.000 0.810 81 L CB 0.871 42.918 42.059 -0.020 0.000 1.205 81 L HN 0.386 nan 8.230 nan 0.000 0.422 82 F N 0.353 120.216 119.950 -0.145 0.000 2.556 82 F HA 0.726 5.254 4.527 0.001 0.000 0.327 82 F C 0.794 176.407 175.800 -0.311 0.000 1.059 82 F CA -0.777 57.094 58.000 -0.215 0.000 0.953 82 F CB 1.943 40.801 39.000 -0.235 0.000 1.227 82 F HN 0.363 nan 8.300 nan 0.000 0.478 83 G N 0.250 109.005 108.800 -0.075 0.000 2.415 83 G HA2 0.422 4.383 3.960 0.001 0.000 0.327 83 G HA3 0.422 4.383 3.960 0.001 0.000 0.327 83 G C -1.936 172.805 174.900 -0.264 0.000 1.182 83 G CA -0.389 44.600 45.100 -0.185 0.000 0.924 83 G HN 0.494 nan 8.290 nan 0.000 0.470 84 D N 1.354 121.494 120.400 -0.433 0.000 2.329 84 D HA 0.175 4.816 4.640 0.001 0.000 0.232 84 D C 1.191 177.314 176.300 -0.294 0.000 1.088 84 D CA -0.449 53.329 54.000 -0.371 0.000 0.835 84 D CB 1.497 42.000 40.800 -0.495 0.000 1.078 84 D HN 0.486 nan 8.370 nan 0.000 0.495 85 E N 2.064 122.194 120.200 -0.116 0.000 2.333 85 E HA -0.130 4.221 4.350 0.001 0.000 0.198 85 E C 0.659 177.198 176.600 -0.101 0.000 1.007 85 E CA 0.596 56.956 56.400 -0.067 0.000 0.845 85 E CB 0.268 29.963 29.700 -0.008 0.000 0.766 85 E HN 0.390 nan 8.360 nan 0.000 0.507 86 N N -0.148 118.472 118.700 -0.133 0.000 2.280 86 N HA 0.082 4.823 4.740 0.001 0.000 0.192 86 N C 1.194 176.562 175.510 -0.236 0.000 1.109 86 N CA 0.414 53.388 53.050 -0.127 0.000 0.855 86 N CB 0.559 39.012 38.487 -0.056 0.000 0.974 86 N HN 0.070 nan 8.380 nan 0.000 0.482 87 A N 0.133 122.690 122.820 -0.439 0.000 2.015 87 A HA -0.102 4.219 4.320 0.001 0.000 0.219 87 A C 0.380 177.616 177.584 -0.579 0.000 1.163 87 A CA 0.774 52.443 52.037 -0.614 0.000 0.646 87 A CB -0.595 17.895 19.000 -0.849 0.000 0.806 87 A HN 0.210 nan 8.150 nan 0.000 0.448 88 Y N 1.113 121.132 120.300 -0.467 0.000 2.971 88 Y HA 0.251 4.802 4.550 0.001 0.000 0.384 88 Y C 0.161 175.868 175.900 -0.321 0.000 1.166 88 Y CA -1.285 56.322 58.100 -0.822 0.000 1.973 88 Y CB -0.443 37.470 38.460 -0.911 0.000 2.082 88 Y HN 0.193 nan 8.280 nan 0.000 0.420 89 D N 0.974 121.456 120.400 0.137 0.000 2.329 89 D HA 0.103 4.744 4.640 0.001 0.000 0.232 89 D C 0.718 177.371 176.300 0.588 0.000 1.088 89 D CA -0.192 53.991 54.000 0.304 0.000 0.835 89 D CB 1.192 42.146 40.800 0.257 0.000 1.078 89 D HN 0.175 nan 8.370 nan 0.000 0.495 90 L N 3.383 124.878 121.223 0.452 0.000 2.395 90 L HA -0.041 4.300 4.340 0.001 0.000 0.218 90 L C 1.996 179.128 176.870 0.436 0.000 1.130 90 L CA 0.868 55.998 54.840 0.483 0.000 0.826 90 L CB -1.020 41.217 42.059 0.297 0.000 0.941 90 L HN 0.450 nan 8.230 nan 0.000 0.451 91 T N -1.619 113.148 114.554 0.354 0.000 2.770 91 T HA -0.216 4.135 4.350 0.001 0.000 0.263 91 T C 1.471 176.351 174.700 0.299 0.000 1.039 91 T CA 1.214 63.480 62.100 0.277 0.000 1.142 91 T CB -0.299 68.697 68.868 0.213 0.000 0.868 91 T HN 0.497 nan 8.240 nan 0.000 0.435 92 W N 0.678 122.114 121.300 0.227 0.000 2.335 92 W HA -0.197 4.464 4.660 0.002 0.000 0.311 92 W C 2.055 178.738 176.519 0.273 0.000 1.213 92 W CA 0.949 58.415 57.345 0.201 0.000 1.274 92 W CB -0.663 28.890 29.460 0.155 0.000 1.148 92 W HN 0.379 nan 8.180 nan 0.000 0.498 93 W N 1.375 122.706 121.300 0.051 0.000 2.338 93 W HA -0.246 4.415 4.660 0.002 0.000 0.304 93 W C 2.516 178.921 176.519 -0.189 0.000 1.212 93 W CA 2.810 59.989 57.345 -0.276 0.000 1.264 93 W CB -0.603 28.962 29.460 0.176 0.000 1.142 93 W HN 0.026 nan 8.180 nan 0.000 0.512 94 Q N -0.169 119.775 119.800 0.240 0.000 2.046 94 Q HA -0.220 4.121 4.340 0.001 0.000 0.200 94 Q C 2.100 178.015 176.000 -0.141 0.000 0.975 94 Q CA 1.943 57.804 55.803 0.096 0.000 0.836 94 Q CB -0.470 28.399 28.738 0.218 0.000 0.896 94 Q HN 0.421 nan 8.270 nan 0.000 0.428 95 E N 0.249 120.367 120.200 -0.136 0.000 2.058 95 E HA -0.218 4.133 4.350 0.001 0.000 0.194 95 E C 1.727 178.155 176.600 -0.287 0.000 0.997 95 E CA 1.234 57.538 56.400 -0.160 0.000 0.801 95 E CB -0.213 29.438 29.700 -0.082 0.000 0.746 95 E HN 0.240 nan 8.360 nan 0.000 0.450 96 F N 1.052 120.562 119.950 -0.733 0.000 2.075 96 F HA -0.217 4.311 4.527 0.002 0.000 0.297 96 F C 2.116 177.458 175.800 -0.764 0.000 1.113 96 F CA 2.076 59.566 58.000 -0.851 0.000 1.218 96 F CB -0.298 37.778 39.000 -1.540 0.000 0.984 96 F HN 0.040 nan 8.300 nan 0.000 0.472 97 H N -1.198 117.489 119.070 -0.638 0.000 2.423 97 H HA -0.088 4.468 4.556 0.001 0.000 0.297 97 H C 2.283 177.322 175.328 -0.482 0.000 1.075 97 H CA 1.629 57.279 56.048 -0.662 0.000 1.342 97 H CB -0.317 28.908 29.762 -0.896 0.000 1.395 97 H HN 0.186 nan 8.280 nan 0.000 0.530 98 V N 0.317 120.056 119.914 -0.292 0.000 2.323 98 V HA -0.256 3.865 4.120 0.001 0.000 0.244 98 V C 2.775 178.737 176.094 -0.219 0.000 1.041 98 V CA 2.140 64.318 62.300 -0.203 0.000 1.025 98 V CB -1.048 30.694 31.823 -0.136 0.000 0.656 98 V HN 0.662 nan 8.190 nan 0.000 0.451 99 Q N -0.175 119.469 119.800 -0.260 0.000 2.181 99 Q HA -0.257 4.084 4.340 0.001 0.000 0.205 99 Q C 2.037 177.868 176.000 -0.282 0.000 0.980 99 Q CA 1.798 57.458 55.803 -0.238 0.000 0.862 99 Q CB -0.599 28.003 28.738 -0.228 0.000 0.905 99 Q HN 0.536 nan 8.270 nan 0.000 0.429 100 K N -1.057 119.092 120.400 -0.419 0.000 2.487 100 K HA 0.200 4.521 4.320 0.001 0.000 0.192 100 K C 1.210 177.655 176.600 -0.258 0.000 1.027 100 K CA 0.568 56.615 56.287 -0.400 0.000 1.054 100 K CB 0.185 32.300 32.500 -0.643 0.000 0.824 100 K HN 0.747 nan 8.250 nan 0.000 0.510 101 G N 1.975 110.648 108.800 -0.213 0.000 2.160 101 G HA2 -0.263 3.697 3.960 0.001 0.000 0.251 101 G HA3 -0.263 3.697 3.960 0.001 0.000 0.251 101 G C 0.802 175.623 174.900 -0.131 0.000 1.008 101 G CA 0.429 45.441 45.100 -0.146 0.000 0.724 101 G HN 0.365 nan 8.290 nan 0.000 0.514 102 I N -0.167 120.310 120.570 -0.154 0.000 2.480 102 I HA 0.237 4.408 4.170 0.001 0.000 0.251 102 I C 1.536 177.591 176.117 -0.104 0.000 1.124 102 I CA 1.359 62.589 61.300 -0.117 0.000 1.444 102 I CB -0.164 37.775 38.000 -0.102 0.000 1.098 102 I HN 0.513 nan 8.210 nan 0.000 0.428 103 I N -2.700 117.800 120.570 -0.117 0.000 3.006 103 I HA 0.398 4.569 4.170 0.001 0.000 0.306 103 I C -0.067 176.004 176.117 -0.077 0.000 1.250 103 I CA -0.904 60.344 61.300 -0.088 0.000 0.996 103 I CB 2.014 39.960 38.000 -0.091 0.000 1.261 103 I HN -0.145 nan 8.210 nan 0.000 0.442 104 T N -0.393 114.133 114.554 -0.046 0.000 2.788 104 T HA 0.168 4.519 4.350 0.001 0.000 0.287 104 T C 0.972 175.658 174.700 -0.022 0.000 1.007 104 T CA 0.057 62.135 62.100 -0.036 0.000 1.005 104 T CB 1.852 70.708 68.868 -0.021 0.000 1.012 104 T HN 0.738 nan 8.240 nan 0.000 0.530 105 K N 0.578 120.967 120.400 -0.017 0.000 2.063 105 K HA -0.141 4.180 4.320 0.001 0.000 0.208 105 K C 1.820 178.433 176.600 0.022 0.000 1.048 105 K CA 2.103 58.390 56.287 0.001 0.000 0.928 105 K CB -1.340 31.159 32.500 -0.002 0.000 0.713 105 K HN 0.804 nan 8.250 nan 0.000 0.442 106 D N -0.160 120.250 120.400 0.016 0.000 2.097 106 D HA -0.068 4.573 4.640 0.001 0.000 0.195 106 D C 2.397 178.718 176.300 0.035 0.000 0.989 106 D CA 2.032 56.047 54.000 0.024 0.000 0.827 106 D CB -0.407 40.401 40.800 0.014 0.000 0.966 106 D HN 0.704 nan 8.370 nan 0.000 0.456 107 E N 0.716 120.934 120.200 0.030 0.000 2.110 107 E HA -0.035 4.315 4.350 0.001 0.000 0.193 107 E C 2.087 178.741 176.600 0.092 0.000 0.988 107 E CA 1.547 57.972 56.400 0.042 0.000 0.804 107 E CB -0.910 28.803 29.700 0.022 0.000 0.745 107 E HN 0.329 nan 8.360 nan 0.000 0.458 108 A N 0.757 123.640 122.820 0.104 0.000 1.930 108 A HA 0.296 4.617 4.320 0.001 0.000 0.217 108 A C 2.805 180.535 177.584 0.243 0.000 1.175 108 A CA 2.227 54.399 52.037 0.225 0.000 0.627 108 A CB -0.600 18.472 19.000 0.121 0.000 0.815 108 A HN 0.966 nan 8.150 nan 0.000 0.443 109 A N -0.204 122.696 122.820 0.134 0.000 1.930 109 A HA 0.218 4.539 4.320 0.001 0.000 0.217 109 A C 2.462 180.091 177.584 0.075 0.000 1.175 109 A CA 1.887 53.987 52.037 0.105 0.000 0.627 109 A CB -0.865 18.177 19.000 0.071 0.000 0.815 109 A HN 0.965 nan 8.150 nan 0.000 0.443 110 A N -0.433 122.424 122.820 0.062 0.000 1.898 110 A HA 0.072 4.393 4.320 0.001 0.000 0.216 110 A C 2.475 180.066 177.584 0.012 0.000 1.181 110 A CA 2.334 54.391 52.037 0.033 0.000 0.620 110 A CB -0.862 18.154 19.000 0.028 0.000 0.819 110 A HN 0.675 nan 8.150 nan 0.000 0.442 111 R N -0.545 119.974 120.500 0.032 0.000 2.092 111 R HA 0.184 4.525 4.340 0.001 0.000 0.231 111 R C 2.500 178.682 176.300 -0.196 0.000 1.119 111 R CA 2.054 58.127 56.100 -0.045 0.000 0.970 111 R CB -1.678 28.676 30.300 0.090 0.000 0.864 111 R HN 0.885 nan 8.270 nan 0.000 0.440 112 A N 0.857 123.600 122.820 -0.127 0.000 1.933 112 A HA -0.148 4.172 4.320 0.001 0.000 0.218 112 A C 2.219 179.753 177.584 -0.083 0.000 1.175 112 A CA 1.835 53.774 52.037 -0.163 0.000 0.628 112 A CB -0.333 18.687 19.000 0.034 0.000 0.814 112 A HN 0.593 nan 8.150 nan 0.000 0.444 113 E N 0.158 120.339 120.200 -0.033 0.000 2.106 113 E HA -0.132 4.219 4.350 0.001 0.000 0.192 113 E C 2.136 178.715 176.600 -0.035 0.000 0.984 113 E CA 1.316 57.708 56.400 -0.013 0.000 0.806 113 E CB -0.210 29.492 29.700 0.004 0.000 0.750 113 E HN 0.614 nan 8.360 nan 0.000 0.458 114 R N -0.212 120.249 120.500 -0.065 0.000 2.075 114 R HA -0.012 4.329 4.340 0.001 0.000 0.232 114 R C 2.482 178.722 176.300 -0.101 0.000 1.126 114 R CA 1.492 57.552 56.100 -0.068 0.000 0.963 114 R CB -0.371 29.883 30.300 -0.077 0.000 0.858 114 R HN 0.272 nan 8.270 nan 0.000 0.435 115 I N 0.507 120.957 120.570 -0.200 0.000 2.226 115 I HA -0.279 3.892 4.170 0.001 0.000 0.245 115 I C 2.465 178.477 176.117 -0.175 0.000 1.100 115 I CA 1.336 62.457 61.300 -0.298 0.000 1.374 115 I CB -0.262 37.488 38.000 -0.417 0.000 1.057 115 I HN 0.141 nan 8.210 nan 0.000 0.413 116 R N 0.474 120.957 120.500 -0.029 0.000 2.083 116 R HA -0.208 4.133 4.340 0.001 0.000 0.237 116 R C 2.323 178.664 176.300 0.068 0.000 1.137 116 R CA 1.540 57.690 56.100 0.083 0.000 0.951 116 R CB -0.370 29.972 30.300 0.070 0.000 0.851 116 R HN 0.499 nan 8.270 nan 0.000 0.434 117 Q N -0.724 119.091 119.800 0.026 0.000 2.124 117 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 117 Q C 1.813 177.829 176.000 0.027 0.000 0.977 117 Q CA 1.583 57.398 55.803 0.020 0.000 0.850 117 Q CB -0.191 28.554 28.738 0.012 0.000 0.901 117 Q HN 0.400 nan 8.270 nan 0.000 0.429 118 Y N 0.184 120.433 120.300 -0.085 0.000 2.114 118 Y HA -0.268 4.283 4.550 0.002 0.000 0.284 118 Y C 1.670 177.594 175.900 0.040 0.000 1.143 118 Y CA 1.535 59.605 58.100 -0.050 0.000 1.135 118 Y CB -0.179 38.148 38.460 -0.221 0.000 0.980 118 Y HN 0.006 nan 8.280 nan 0.000 0.499 119 F N 0.883 120.891 119.950 0.096 0.000 2.216 119 F HA -0.176 4.352 4.527 0.001 0.000 0.300 119 F C 2.137 177.864 175.800 -0.121 0.000 1.085 119 F CA 1.337 59.316 58.000 -0.035 0.000 1.326 119 F CB -0.984 38.010 39.000 -0.010 0.000 1.027 119 F HN 0.134 nan 8.300 nan 0.000 0.497 120 D N 0.168 120.613 120.400 0.075 0.000 2.123 120 D HA -0.167 4.473 4.640 0.001 0.000 0.196 120 D C 2.443 178.664 176.300 -0.132 0.000 0.992 120 D CA 1.225 55.213 54.000 -0.021 0.000 0.833 120 D CB -0.447 40.341 40.800 -0.020 0.000 0.954 120 D HN 0.252 nan 8.370 nan 0.000 0.455 121 L N -0.881 120.185 121.223 -0.262 0.000 2.270 121 L HA -0.029 4.312 4.340 0.001 0.000 0.210 121 L C 0.380 176.796 176.870 -0.756 0.000 1.104 121 L CA 0.784 55.311 54.840 -0.522 0.000 0.804 121 L CB 0.001 41.644 42.059 -0.694 0.000 0.937 121 L HN 0.040 nan 8.230 nan 0.000 0.450 122 H N -1.159 117.736 119.070 -0.293 0.000 2.336 122 H HA 0.147 4.704 4.556 0.001 0.000 0.230 122 H C -1.737 173.531 175.328 -0.100 0.000 1.426 122 H CA -1.367 54.521 56.048 -0.268 0.000 1.359 122 H CB 0.445 29.848 29.762 -0.598 0.000 1.555 122 H HN -0.045 nan 8.280 nan 0.000 0.512 123 P HA -0.225 nan 4.420 nan 0.000 0.220 123 P C 1.450 178.711 177.300 -0.065 0.000 1.148 123 P CA 1.151 64.226 63.100 -0.043 0.000 0.803 123 P CB 0.572 32.234 31.700 -0.062 0.000 0.782 124 E N 0.687 120.877 120.200 -0.018 0.000 2.204 124 E HA -0.198 4.153 4.350 0.001 0.000 0.195 124 E C 0.805 177.385 176.600 -0.034 0.000 0.990 124 E CA 1.224 57.611 56.400 -0.021 0.000 0.821 124 E CB -1.106 28.602 29.700 0.013 0.000 0.750 124 E HN 0.189 nan 8.360 nan 0.000 0.477 125 D N 1.538 121.952 120.400 0.023 0.000 2.363 125 D HA -0.066 4.575 4.640 0.001 0.000 0.220 125 D C 1.139 177.210 176.300 -0.382 0.000 0.994 125 D CA 1.006 55.026 54.000 0.034 0.000 0.890 125 D CB 0.012 41.022 40.800 0.351 0.000 0.906 125 D HN 0.581 nan 8.370 nan 0.000 0.530 126 K N -0.185 119.815 120.400 -0.667 0.000 2.455 126 K HA 0.304 4.625 4.320 0.001 0.000 0.206 126 K C 0.332 176.677 176.600 -0.425 0.000 1.027 126 K CA -0.272 55.301 56.287 -1.190 0.000 1.113 126 K CB 0.909 32.404 32.500 -1.675 0.000 0.850 126 K HN -0.074 nan 8.250 nan 0.000 0.503 127 E N 0.069 120.143 120.200 -0.212 0.000 2.504 127 E HA 0.214 4.565 4.350 0.001 0.000 0.235 127 E C 0.245 176.841 176.600 -0.005 0.000 0.827 127 E CA -0.783 55.575 56.400 -0.070 0.000 0.903 127 E CB 0.748 30.406 29.700 -0.070 0.000 1.622 127 E HN -0.085 nan 8.360 nan 0.000 0.392 128 T N 0.618 115.173 114.554 0.003 0.000 2.759 128 T HA -0.208 4.143 4.350 0.001 0.000 0.269 128 T C 1.704 176.420 174.700 0.026 0.000 1.042 128 T CA 1.593 63.703 62.100 0.018 0.000 1.140 128 T CB -0.180 68.694 68.868 0.010 0.000 0.864 128 T HN 0.318 nan 8.240 nan 0.000 0.455 129 Q N 0.263 120.075 119.800 0.019 0.000 2.084 129 Q HA -0.036 4.305 4.340 0.001 0.000 0.202 129 Q C 2.813 178.845 176.000 0.052 0.000 0.978 129 Q CA 1.388 57.211 55.803 0.033 0.000 0.844 129 Q CB -0.509 28.247 28.738 0.030 0.000 0.898 129 Q HN 0.616 nan 8.270 nan 0.000 0.426 130 G N 0.845 109.670 108.800 0.041 0.000 2.418 130 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 130 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 130 G C 1.386 176.384 174.900 0.164 0.000 1.158 130 G CA 0.587 45.732 45.100 0.075 0.000 0.771 130 G HN 0.175 nan 8.290 nan 0.000 0.545 131 L N -0.274 121.043 121.223 0.157 0.000 2.056 131 L HA -0.015 4.326 4.340 0.001 0.000 0.207 131 L C 3.197 180.126 176.870 0.099 0.000 1.078 131 L CA 0.682 55.604 54.840 0.137 0.000 0.749 131 L CB -0.318 41.783 42.059 0.070 0.000 0.901 131 L HN 0.072 nan 8.230 nan 0.000 0.433 132 R N -0.110 120.434 120.500 0.073 0.000 2.081 132 R HA -0.155 4.186 4.340 0.001 0.000 0.235 132 R C 2.164 178.516 176.300 0.087 0.000 1.131 132 R CA 1.260 57.395 56.100 0.058 0.000 0.960 132 R CB -0.861 29.462 30.300 0.039 0.000 0.856 132 R HN 0.248 nan 8.270 nan 0.000 0.436 133 L N 1.603 122.888 121.223 0.105 0.000 2.027 133 L HA -0.113 4.228 4.340 0.001 0.000 0.206 133 L C 1.521 178.496 176.870 0.175 0.000 1.074 133 L CA 1.943 56.856 54.840 0.121 0.000 0.745 133 L CB -0.646 41.481 42.059 0.114 0.000 0.898 133 L HN -0.003 nan 8.230 nan 0.000 0.433 134 D N -0.651 119.881 120.400 0.220 0.000 2.097 134 D HA -0.144 4.497 4.640 0.001 0.000 0.195 134 D C 2.242 178.792 176.300 0.416 0.000 0.989 134 D CA 1.791 55.986 54.000 0.324 0.000 0.827 134 D CB -0.188 40.790 40.800 0.298 0.000 0.966 134 D HN 0.292 nan 8.370 nan 0.000 0.456 135 V N 0.777 120.872 119.914 0.302 0.000 2.667 135 V HA -0.066 4.055 4.120 0.001 0.000 0.252 135 V C 2.466 178.685 176.094 0.208 0.000 1.065 135 V CA 1.625 64.092 62.300 0.278 0.000 1.083 135 V CB -0.766 31.137 31.823 0.134 0.000 0.692 135 V HN 0.200 nan 8.190 nan 0.000 0.468 136 G N 0.286 109.177 108.800 0.152 0.000 2.418 136 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 136 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 136 G C 1.564 176.521 174.900 0.095 0.000 1.158 136 G CA 0.857 46.017 45.100 0.099 0.000 0.771 136 G HN 0.460 nan 8.290 nan 0.000 0.545 137 L N -0.713 120.592 121.223 0.138 0.000 1.989 137 L HA -0.056 4.285 4.340 0.001 0.000 0.211 137 L C 2.559 179.454 176.870 0.041 0.000 1.071 137 L CA 1.416 56.322 54.840 0.110 0.000 0.749 137 L CB -0.578 41.590 42.059 0.182 0.000 0.890 137 L HN 0.238 nan 8.230 nan 0.000 0.431 138 F N 0.802 120.660 119.950 -0.153 0.000 2.091 138 F HA -0.153 4.374 4.527 0.001 0.000 0.299 138 F C 1.891 177.524 175.800 -0.279 0.000 1.103 138 F CA 0.629 58.370 58.000 -0.432 0.000 1.228 138 F CB -0.314 38.191 39.000 -0.824 0.000 0.984 138 F HN 0.030 nan 8.300 nan 0.000 0.477 145 V N 2.580 122.520 119.914 0.042 0.000 2.343 145 V HA -0.190 3.931 4.120 0.001 0.000 0.247 145 V C 2.488 178.693 176.094 0.184 0.000 1.051 145 V CA 2.299 64.650 62.300 0.084 0.000 1.036 145 V CB -0.832 30.998 31.823 0.012 0.000 0.654 145 V HN 0.359 nan 8.190 nan 0.000 0.451 146 V N -0.771 119.205 119.914 0.103 0.000 2.490 146 V HA -0.246 3.875 4.120 0.001 0.000 0.250 146 V C 2.375 178.652 176.094 0.305 0.000 1.061 146 V CA 1.919 64.325 62.300 0.177 0.000 1.064 146 V CB -0.996 30.819 31.823 -0.012 0.000 0.670 146 V HN 0.450 nan 8.190 nan 0.000 0.461 147 R N 0.230 120.866 120.500 0.226 0.000 2.115 147 R HA -0.010 4.331 4.340 0.001 0.000 0.230 147 R C 2.331 178.805 176.300 0.289 0.000 1.111 147 R CA 1.397 57.647 56.100 0.249 0.000 0.976 147 R CB -0.664 29.727 30.300 0.152 0.000 0.870 147 R HN 0.533 nan 8.270 nan 0.000 0.445 148 V N 0.228 120.263 119.914 0.202 0.000 2.380 148 V HA -0.260 3.861 4.120 0.001 0.000 0.251 148 V C 1.363 177.312 176.094 -0.241 0.000 1.063 148 V CA 1.707 63.911 62.300 -0.160 0.000 1.055 148 V CB -0.491 31.053 31.823 -0.464 0.000 0.657 148 V HN 0.315 nan 8.190 nan 0.000 0.455 149 Y N 0.010 120.384 120.300 0.123 0.000 2.490 149 Y HA 0.439 4.990 4.550 0.001 0.000 0.281 149 Y C 1.876 177.833 175.900 0.095 0.000 1.174 149 Y CA 0.552 58.747 58.100 0.158 0.000 1.295 149 Y CB 0.088 38.711 38.460 0.273 0.000 1.062 149 Y HN 0.302 nan 8.280 nan 0.000 0.522 150 G N -1.578 107.305 108.800 0.139 0.000 2.179 150 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 150 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 150 G C -0.189 174.602 174.900 -0.181 0.000 0.990 150 G CA -0.470 44.591 45.100 -0.065 0.000 0.646 150 G HN 0.313 nan 8.290 nan 0.000 0.517 151 Y N 0.797 121.177 120.300 0.134 0.000 2.458 151 Y HA 0.712 5.262 4.550 0.001 0.000 0.322 151 Y C 0.734 176.702 175.900 0.113 0.000 1.259 151 Y CA -0.589 57.578 58.100 0.113 0.000 1.302 151 Y CB 1.067 39.575 38.460 0.078 0.000 1.314 151 Y HN 0.051 nan 8.280 nan 0.000 0.509 152 D N -1.081 119.511 120.400 0.320 0.000 2.592 152 D HA 0.570 5.210 4.640 0.001 0.000 0.263 152 D C -1.258 175.230 176.300 0.314 0.000 1.132 152 D CA -0.348 53.810 54.000 0.263 0.000 0.996 152 D CB 2.295 43.240 40.800 0.242 0.000 1.442 152 D HN 0.532 nan 8.370 nan 0.000 0.486 153 S N -1.287 114.570 115.700 0.261 0.000 2.656 153 S HA 0.658 5.129 4.470 0.001 0.000 0.273 153 S C -1.594 173.141 174.600 0.225 0.000 1.168 153 S CA -0.777 57.574 58.200 0.251 0.000 0.817 153 S CB 1.929 65.154 63.200 0.043 0.000 1.146 153 S HN 0.307 nan 8.310 nan 0.000 0.475 154 V N 2.329 122.366 119.914 0.205 0.000 2.612 154 V HA 0.703 4.823 4.120 0.001 0.000 0.301 154 V C -2.695 173.450 176.094 0.084 0.000 1.059 154 V CA -1.767 60.604 62.300 0.118 0.000 0.886 154 V CB 1.935 33.823 31.823 0.109 0.000 1.007 154 V HN 0.987 nan 8.190 nan 0.000 0.426 158 G N 2.504 111.269 108.800 -0.057 0.000 3.197 158 G HA2 0.362 4.323 3.960 0.001 0.000 0.257 158 G HA3 0.362 4.323 3.960 0.001 0.000 0.257 158 G C 0.216 175.021 174.900 -0.157 0.000 0.835 158 G CA 0.274 45.328 45.100 -0.077 0.000 2.001 158 G HN 0.035 nan 8.290 nan 0.000 0.625 159 V N -2.337 117.403 119.914 -0.290 0.000 3.159 159 V HA 0.616 4.737 4.120 0.001 0.000 0.308 159 V C -1.210 174.657 176.094 -0.377 0.000 1.190 159 V CA -1.474 60.593 62.300 -0.387 0.000 1.037 159 V CB 2.416 33.876 31.823 -0.605 0.000 1.060 159 V HN 0.058 nan 8.190 nan 0.000 0.437 160 D N 0.951 121.199 120.400 -0.253 0.000 2.522 160 D HA 0.348 4.989 4.640 0.001 0.000 0.218 160 D C 0.512 176.786 176.300 -0.043 0.000 1.149 160 D CA -0.365 53.571 54.000 -0.106 0.000 0.981 160 D CB 0.079 40.848 40.800 -0.052 0.000 1.041 160 D HN 0.480 nan 8.370 nan 0.000 0.518 161 F N 0.965 120.941 119.950 0.044 0.000 2.269 161 F HA -0.111 4.416 4.527 0.001 0.000 0.301 161 F C 2.027 177.885 175.800 0.097 0.000 1.082 161 F CA 0.704 58.746 58.000 0.070 0.000 1.360 161 F CB 0.026 39.064 39.000 0.063 0.000 1.041 161 F HN 0.291 nan 8.300 nan 0.000 0.512 162 D N -0.007 120.540 120.400 0.246 0.000 2.117 162 D HA -0.147 4.494 4.640 0.001 0.000 0.197 162 D C 2.390 178.776 176.300 0.144 0.000 0.987 162 D CA 1.498 55.600 54.000 0.171 0.000 0.829 162 D CB -0.522 40.349 40.800 0.117 0.000 0.961 162 D HN 0.253 nan 8.370 nan 0.000 0.460 163 A N 0.625 123.514 122.820 0.114 0.000 1.969 163 A HA -0.091 4.230 4.320 0.001 0.000 0.218 163 A C 2.369 180.039 177.584 0.143 0.000 1.169 163 A CA 0.654 52.749 52.037 0.097 0.000 0.635 163 A CB -0.582 18.445 19.000 0.046 0.000 0.810 163 A HN 0.170 nan 8.150 nan 0.000 0.445 164 I N -0.547 120.120 120.570 0.162 0.000 2.252 164 I HA -0.267 3.904 4.170 0.001 0.000 0.245 164 I C 2.467 178.762 176.117 0.296 0.000 1.102 164 I CA 1.505 62.939 61.300 0.224 0.000 1.385 164 I CB -0.245 37.894 38.000 0.232 0.000 1.064 164 I HN 0.282 nan 8.210 nan 0.000 0.414 165 K N 0.162 120.732 120.400 0.284 0.000 2.032 165 K HA -0.160 4.161 4.320 0.001 0.000 0.209 165 K C 2.101 178.779 176.600 0.128 0.000 1.048 165 K CA 1.990 58.410 56.287 0.221 0.000 0.927 165 K CB -0.340 32.280 32.500 0.201 0.000 0.712 165 K HN 0.292 nan 8.250 nan 0.000 0.441 166 T N 0.384 115.015 114.554 0.128 0.000 2.746 166 T HA -0.197 4.154 4.350 0.001 0.000 0.267 166 T C 1.563 176.324 174.700 0.102 0.000 1.039 166 T CA 1.346 63.498 62.100 0.086 0.000 1.142 166 T CB -0.404 68.514 68.868 0.085 0.000 0.866 166 T HN 0.285 nan 8.240 nan 0.000 0.444 167 Y N 1.530 121.852 120.300 0.036 0.000 2.181 167 Y HA -0.003 4.548 4.550 0.001 0.000 0.288 167 Y C 1.674 177.588 175.900 0.022 0.000 1.146 167 Y CA 1.217 59.334 58.100 0.029 0.000 1.164 167 Y CB -0.302 38.181 38.460 0.039 0.000 0.982 167 Y HN 0.145 nan 8.280 nan 0.000 0.515 168 L N 0.472 121.723 121.223 0.047 0.000 2.628 168 L HA 0.235 4.576 4.340 0.001 0.000 0.229 168 L C 0.812 177.628 176.870 -0.090 0.000 1.137 168 L CA 0.267 55.079 54.840 -0.047 0.000 0.909 168 L CB -1.718 40.414 42.059 0.121 0.000 1.137 168 L HN 0.435 nan 8.230 nan 0.000 0.470 172 N N 0.191 118.785 118.700 -0.177 0.000 2.381 172 N HA -0.011 4.729 4.740 0.001 0.000 0.182 172 N C 1.428 176.934 175.510 -0.006 0.000 1.025 172 N CA 1.576 54.587 53.050 -0.065 0.000 0.888 172 N CB -0.345 38.112 38.487 -0.050 0.000 0.965 172 N HN 0.667 nan 8.380 nan 0.000 0.438 173 G N -2.083 106.713 108.800 -0.008 0.000 2.920 173 G HA2 0.198 4.159 3.960 0.001 0.000 0.208 173 G HA3 0.198 4.159 3.960 0.001 0.000 0.208 173 G C -0.343 174.708 174.900 0.252 0.000 1.159 173 G CA -0.334 44.818 45.100 0.086 0.000 0.784 173 G HN 0.494 nan 8.290 nan 0.000 0.535 174 W N 1.959 123.202 121.300 -0.095 0.000 2.316 174 W HA 0.490 5.151 4.660 0.001 0.000 0.308 174 W C -0.036 176.516 176.519 0.055 0.000 1.106 174 W CA -1.815 55.485 57.345 -0.075 0.000 1.262 174 W CB 0.465 29.756 29.460 -0.283 0.000 1.233 174 W HN 0.020 nan 8.180 nan 0.000 0.447 175 E N 5.637 125.983 120.200 0.243 0.000 2.200 175 E HA 0.201 4.552 4.350 0.001 0.000 0.283 175 E C -2.061 174.616 176.600 0.128 0.000 1.015 175 E CA -1.789 54.697 56.400 0.144 0.000 0.819 175 E CB 1.082 30.808 29.700 0.044 0.000 1.081 175 E HN -0.009 nan 8.360 nan 0.000 0.397 176 P HA 0.057 nan 4.420 nan 0.000 0.276 176 P C 0.081 176.990 177.300 -0.650 0.000 1.235 176 P CA 0.016 62.804 63.100 -0.519 0.000 0.772 176 P CB 0.969 32.142 31.700 -0.878 0.000 0.871 177 I N 1.939 122.159 120.570 -0.585 0.000 3.366 177 I HA 0.256 4.427 4.170 0.001 0.000 0.267 177 I C 0.934 176.892 176.117 -0.265 0.000 1.149 177 I CA 0.559 61.662 61.300 -0.329 0.000 1.436 177 I CB -0.462 37.444 38.000 -0.156 0.000 1.379 177 I HN 0.267 nan 8.210 nan 0.000 0.460 181 P HA 0.297 nan 4.420 nan 0.000 0.267 181 P C -1.026 176.222 177.300 -0.087 0.000 1.205 181 P CA 0.075 63.200 63.100 0.040 0.000 0.765 181 P CB 1.134 32.898 31.700 0.108 0.000 0.828 182 V N 3.432 123.219 119.914 -0.211 0.000 2.588 182 V HA 0.900 5.021 4.120 0.001 0.000 0.304 182 V C 0.560 176.354 176.094 -0.499 0.000 1.042 182 V CA -0.125 62.015 62.300 -0.267 0.000 0.877 182 V CB 1.738 33.500 31.823 -0.101 0.000 0.996 182 V HN 0.859 nan 8.190 nan 0.000 0.425 183 G N 3.079 111.592 108.800 -0.478 0.000 2.488 183 G HA2 0.521 4.482 3.960 0.001 0.000 0.301 183 G HA3 0.521 4.482 3.960 0.001 0.000 0.301 183 G C -1.708 173.394 174.900 0.337 0.000 1.339 183 G CA -0.933 44.041 45.100 -0.211 0.000 0.803 183 G HN 0.624 nan 8.290 nan 0.000 0.482 184 K N 0.655 121.258 120.400 0.339 0.000 2.316 184 K HA 0.664 4.984 4.320 0.001 0.000 0.289 184 K C 0.485 177.280 176.600 0.324 0.000 1.070 184 K CA 0.211 56.628 56.287 0.217 0.000 0.928 184 K CB 0.680 33.231 32.500 0.085 0.000 1.039 184 K HN 0.892 nan 8.250 nan 0.000 0.480 185 A N 5.418 128.374 122.820 0.227 0.000 2.520 185 A HA 0.154 4.475 4.320 0.001 0.000 0.245 185 A C 0.597 178.203 177.584 0.036 0.000 1.072 185 A CA -0.025 52.066 52.037 0.090 0.000 0.761 185 A CB -0.140 18.874 19.000 0.024 0.000 1.004 185 A HN 0.953 nan 8.150 nan 0.000 0.499 186 L N 0.753 121.972 121.223 -0.005 0.000 2.513 186 L HA 0.176 4.517 4.340 0.001 0.000 0.222 186 L C 1.103 177.950 176.870 -0.039 0.000 1.096 186 L CA 0.553 55.386 54.840 -0.011 0.000 0.857 186 L CB 0.062 42.119 42.059 -0.003 0.000 1.026 186 L HN 0.860 nan 8.230 nan 0.000 0.469 187 Q N 0.122 119.879 119.800 -0.073 0.000 2.284 187 Q HA 0.524 4.865 4.340 0.001 0.000 0.269 187 Q C -1.043 174.904 176.000 -0.088 0.000 1.026 187 Q CA -0.530 55.229 55.803 -0.074 0.000 0.831 187 Q CB 2.540 31.228 28.738 -0.083 0.000 1.322 187 Q HN 0.127 nan 8.270 nan 0.000 0.419 188 A N 2.023 124.802 122.820 -0.069 0.000 2.466 188 A HA 0.548 4.869 4.320 0.001 0.000 0.238 188 A C 0.529 178.059 177.584 -0.090 0.000 1.074 188 A CA 0.620 52.614 52.037 -0.072 0.000 0.774 188 A CB 0.164 19.127 19.000 -0.060 0.000 1.015 188 A HN 0.789 nan 8.150 nan 0.000 0.498 189 G N 1.014 109.754 108.800 -0.099 0.000 2.634 189 G HA2 0.369 4.330 3.960 0.001 0.000 0.255 189 G HA3 0.369 4.330 3.960 0.001 0.000 0.255 189 G C -0.008 174.822 174.900 -0.117 0.000 1.205 189 G CA -0.641 44.394 45.100 -0.109 0.000 0.884 189 G HN 0.797 nan 8.290 nan 0.000 0.549 190 N N 0.471 119.104 118.700 -0.112 0.000 2.483 190 N HA 0.304 5.045 4.740 0.001 0.000 0.269 190 N C -2.223 173.187 175.510 -0.167 0.000 1.209 190 N CA -0.906 52.078 53.050 -0.109 0.000 0.969 190 N CB 0.686 39.128 38.487 -0.074 0.000 1.173 190 N HN 0.203 nan 8.380 nan 0.000 0.475 191 P HA 0.022 nan 4.420 nan 0.000 0.268 191 P C -0.343 176.870 177.300 -0.145 0.000 1.208 191 P CA 0.299 63.293 63.100 -0.176 0.000 0.777 191 P CB 0.302 31.954 31.700 -0.080 0.000 0.875 192 H N 0.128 119.187 119.070 -0.018 0.000 2.848 192 H HA 0.184 4.741 4.556 0.001 0.000 0.317 192 H C -0.174 175.150 175.328 -0.007 0.000 1.046 192 H CA 0.071 56.110 56.048 -0.016 0.000 1.470 192 H CB 0.196 29.949 29.762 -0.015 0.000 1.483 192 H HN 0.048 nan 8.280 nan 0.000 0.548 193 V N 6.251 126.237 119.914 0.120 0.000 2.409 193 V HA 0.398 4.518 4.120 0.001 0.000 0.291 193 V C 0.267 176.396 176.094 0.059 0.000 1.020 193 V CA -0.677 61.664 62.300 0.070 0.000 0.848 193 V CB 1.335 33.182 31.823 0.040 0.000 0.990 193 V HN 0.653 nan 8.190 nan 0.000 0.430 194 R N 2.780 123.312 120.500 0.054 0.000 2.774 194 R HA 0.516 4.857 4.340 0.001 0.000 0.272 194 R C -0.780 175.560 176.300 0.068 0.000 1.000 194 R CA -1.090 55.036 56.100 0.042 0.000 0.906 194 R CB 2.107 32.424 30.300 0.028 0.000 1.227 194 R HN 0.599 nan 8.270 nan 0.000 0.468 195 K N 0.887 121.336 120.400 0.081 0.000 2.355 195 K HA 0.100 4.421 4.320 0.001 0.000 0.270 195 K C 0.580 177.305 176.600 0.207 0.000 1.003 195 K CA 0.122 56.488 56.287 0.131 0.000 0.957 195 K CB 0.463 33.058 32.500 0.158 0.000 0.939 195 K HN 0.695 nan 8.250 nan 0.000 0.482 196 S N 0.623 116.408 115.700 0.141 0.000 2.600 196 S HA 0.018 4.489 4.470 0.001 0.000 0.265 196 S C 1.393 175.996 174.600 0.005 0.000 1.325 196 S CA -0.918 57.334 58.200 0.086 0.000 1.002 196 S CB 1.050 64.261 63.200 0.018 0.000 0.921 196 S HN 0.328 nan 8.310 nan 0.000 0.554 197 V N 1.813 121.630 119.914 -0.161 0.000 2.407 197 V HA -0.165 3.956 4.120 0.001 0.000 0.248 197 V C 2.921 178.692 176.094 -0.539 0.000 1.055 197 V CA 2.270 64.202 62.300 -0.613 0.000 1.049 197 V CB -1.748 29.861 31.823 -0.356 0.000 0.662 197 V HN 1.026 nan 8.190 nan 0.000 0.455 198 A N -0.496 122.177 122.820 -0.246 0.000 2.070 198 A HA -0.204 4.116 4.320 0.001 0.000 0.220 198 A C 2.116 179.625 177.584 -0.125 0.000 1.159 198 A CA 1.624 53.562 52.037 -0.165 0.000 0.656 198 A CB -0.369 18.578 19.000 -0.089 0.000 0.800 198 A HN 0.670 nan 8.150 nan 0.000 0.453 199 E N -1.333 118.813 120.200 -0.089 0.000 2.299 199 E HA -0.018 4.333 4.350 0.001 0.000 0.193 199 E C 1.200 177.846 176.600 0.078 0.000 0.998 199 E CA 1.173 57.581 56.400 0.013 0.000 0.851 199 E CB -0.072 29.677 29.700 0.081 0.000 0.795 199 E HN 0.937 nan 8.360 nan 0.000 0.492 200 F N -1.552 118.399 119.950 0.002 0.000 2.767 200 F HA 0.565 5.092 4.527 0.001 0.000 0.323 200 F C 0.212 176.014 175.800 0.003 0.000 1.091 200 F CA -0.785 57.216 58.000 0.002 0.000 1.192 200 F CB 0.491 39.491 39.000 0.001 0.000 1.056 200 F HN -0.195 nan 8.300 nan 0.000 0.571 201 A N 0.922 123.532 122.820 -0.350 0.000 2.401 201 A HA 0.670 4.991 4.320 0.001 0.000 0.310 201 A C -1.132 176.365 177.584 -0.144 0.000 1.075 201 A CA -0.529 51.369 52.037 -0.232 0.000 0.746 201 A CB 1.385 20.129 19.000 -0.425 0.000 1.277 201 A HN 0.370 nan 8.150 nan 0.000 0.425 202 E N 1.815 121.977 120.200 -0.065 0.000 2.234 202 E HA 0.613 4.964 4.350 0.001 0.000 0.266 202 E C -1.613 174.966 176.600 -0.035 0.000 0.877 202 E CA -0.492 55.881 56.400 -0.046 0.000 0.758 202 E CB 1.262 30.951 29.700 -0.018 0.000 1.170 202 E HN 0.592 nan 8.360 nan 0.000 0.415 203 I N 5.566 126.114 120.570 -0.036 0.000 2.378 203 I HA 0.358 4.529 4.170 0.001 0.000 0.291 203 I C -0.328 175.780 176.117 -0.015 0.000 0.992 203 I CA -0.715 60.570 61.300 -0.024 0.000 1.154 203 I CB 1.394 39.377 38.000 -0.028 0.000 1.315 203 I HN 0.451 nan 8.210 nan 0.000 0.448 204 I N 6.482 127.048 120.570 -0.008 0.000 2.355 204 I HA 0.343 4.514 4.170 0.001 0.000 0.288 204 I C 0.105 176.221 176.117 -0.003 0.000 0.999 204 I CA -0.304 60.993 61.300 -0.004 0.000 1.163 204 I CB 1.124 39.124 38.000 -0.000 0.000 1.316 204 I HN 0.622 nan 8.210 nan 0.000 0.454 205 E N 0.000 120.198 120.200 -0.003 0.000 2.725 205 E HA 0.000 4.351 4.350 0.001 0.000 0.291 205 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 205 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440