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 2eh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYLMNNYARL PVKFVRGKGV YLYDEEGKEY LDFVSGIGVN SLGHAYPKLT DATA SEQUENCE EALKEQVEKL LHVSNLYENP WQEELAHKLV KHFWTEGKVF FANSGTESVE DATA SEQUENCE AAIKLARKYW RDKGKNKWKF ISFENSFHGR TYGSLSATGQ PKFHKGFEPL DATA SEQUENCE VPGFSYAKLN DIDSVYKLLD EETAGIIIEV IQGEGGVNEA SEDFLSKLQE DATA SEQUENCE ICKEKDVLLI IDEVQTGIGR TGEFYAYQHF NLKPDVIALA KGLGGGVPIG DATA SEQUENCE AILAREEVAQ SFTPGSHGST FGGNPLACRA GTVVVDEVEK LLPHVREVGN DATA SEQUENCE YFKEKLKELG KGKVKGRGLM LGLELEREcK DYVLKALEKG LLINcTAGKV DATA SEQUENCE LRFLPPLIIQ KEHIDRAISV LREIL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.517 174.700 -0.305 0.000 1.109 1 T CA 0.000 61.973 62.100 -0.212 0.000 1.349 1 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 2 Y N 1.787 122.100 120.300 0.021 0.000 2.458 2 Y HA 0.532 5.077 4.550 -0.009 0.000 0.256 2 Y C 0.725 176.641 175.900 0.028 0.000 1.159 2 Y CA -0.151 57.962 58.100 0.022 0.000 1.261 2 Y CB 0.476 38.948 38.460 0.020 0.000 1.119 2 Y HN 0.324 nan 8.280 nan 0.000 0.524 3 L N 0.234 121.542 121.223 0.143 0.000 2.344 3 L HA 0.407 4.742 4.340 -0.009 0.000 0.272 3 L C 0.090 177.007 176.870 0.079 0.000 1.035 3 L CA -0.840 54.071 54.840 0.118 0.000 0.807 3 L CB 1.356 43.488 42.059 0.122 0.000 1.237 3 L HN -0.053 nan 8.230 nan 0.000 0.442 4 M N 1.473 121.113 119.600 0.066 0.000 2.232 4 M HA 0.009 4.484 4.480 -0.009 0.000 0.321 4 M C 0.504 176.819 176.300 0.024 0.000 1.101 4 M CA 0.131 55.450 55.300 0.032 0.000 1.181 4 M CB 0.149 32.755 32.600 0.010 0.000 1.432 4 M HN 0.457 nan 8.290 nan 0.000 0.457 5 N N 1.504 120.209 118.700 0.009 0.000 2.466 5 N HA 0.012 4.747 4.740 -0.009 0.000 0.251 5 N C 0.467 175.964 175.510 -0.021 0.000 1.164 5 N CA -0.127 52.930 53.050 0.012 0.000 0.888 5 N CB -0.154 38.341 38.487 0.014 0.000 1.177 5 N HN 0.535 nan 8.380 nan 0.000 0.498 6 N N -0.904 117.728 118.700 -0.114 0.000 2.461 6 N HA -0.102 4.633 4.740 -0.009 0.000 0.188 6 N C -0.595 174.753 175.510 -0.271 0.000 1.134 6 N CA 0.369 53.288 53.050 -0.219 0.000 0.878 6 N CB 0.025 38.298 38.487 -0.357 0.000 0.972 6 N HN 0.148 nan 8.380 nan 0.000 0.456 7 Y N 0.363 120.683 120.300 0.033 0.000 2.549 7 Y HA 0.614 5.159 4.550 -0.008 0.000 0.339 7 Y C 0.067 175.977 175.900 0.016 0.000 1.053 7 Y CA -1.647 56.468 58.100 0.024 0.000 1.105 7 Y CB 1.699 40.168 38.460 0.015 0.000 1.258 7 Y HN 0.034 nan 8.280 nan 0.000 0.478 8 A N 2.903 125.846 122.820 0.204 0.000 2.937 8 A HA 0.497 4.812 4.320 -0.009 0.000 0.338 8 A C -0.317 177.308 177.584 0.069 0.000 1.273 8 A CA -0.797 51.300 52.037 0.101 0.000 0.937 8 A CB -0.381 18.662 19.000 0.072 0.000 1.133 8 A HN 0.780 nan 8.150 nan 0.000 0.491 9 R N 0.912 121.446 120.500 0.057 0.000 2.490 9 R HA 0.414 4.748 4.340 -0.009 0.000 0.280 9 R C -0.550 175.736 176.300 -0.023 0.000 1.077 9 R CA -0.286 55.812 56.100 -0.002 0.000 1.065 9 R CB 0.835 31.126 30.300 -0.015 0.000 1.003 9 R HN 0.583 nan 8.270 nan 0.000 0.470 10 L N 4.504 125.700 121.223 -0.046 0.000 2.397 10 L HA 0.186 4.521 4.340 -0.009 0.000 0.271 10 L C -1.319 175.494 176.870 -0.094 0.000 1.148 10 L CA -1.665 53.139 54.840 -0.059 0.000 0.825 10 L CB 0.618 42.640 42.059 -0.062 0.000 1.117 10 L HN 0.432 nan 8.230 nan 0.000 0.456 11 P HA 0.075 nan 4.420 nan 0.000 0.226 11 P C -0.738 176.470 177.300 -0.154 0.000 1.783 11 P CA 0.248 63.290 63.100 -0.097 0.000 0.980 11 P CB 0.314 31.978 31.700 -0.059 0.000 1.967 12 V N 1.751 121.509 119.914 -0.260 0.000 2.686 12 V HA 0.366 4.480 4.120 -0.009 0.000 0.306 12 V C -0.915 174.844 176.094 -0.559 0.000 1.065 12 V CA -0.838 61.194 62.300 -0.446 0.000 0.894 12 V CB 2.629 34.035 31.823 -0.695 0.000 1.004 12 V HN 0.084 nan 8.190 nan 0.000 0.424 13 K N 6.928 127.054 120.400 -0.456 0.000 2.404 13 K HA 0.497 4.812 4.320 -0.009 0.000 0.257 13 K C -1.252 175.172 176.600 -0.293 0.000 1.026 13 K CA -0.265 55.831 56.287 -0.319 0.000 0.951 13 K CB 1.101 33.519 32.500 -0.135 0.000 1.203 13 K HN 0.494 nan 8.250 nan 0.000 0.446 14 F N 1.252 121.173 119.950 -0.049 0.000 2.410 14 F HA 0.052 4.574 4.527 -0.008 0.000 0.334 14 F C 1.545 177.342 175.800 -0.004 0.000 1.134 14 F CA -0.560 57.420 58.000 -0.033 0.000 1.227 14 F CB 0.953 39.903 39.000 -0.084 0.000 1.194 14 F HN 0.285 nan 8.300 nan 0.000 0.571 15 V N -0.917 119.140 119.914 0.239 0.000 3.408 15 V HA 0.448 4.563 4.120 -0.009 0.000 0.263 15 V C 0.015 176.173 176.094 0.107 0.000 1.503 15 V CA -0.167 62.214 62.300 0.135 0.000 1.046 15 V CB 0.202 32.089 31.823 0.106 0.000 0.851 15 V HN 0.759 nan 8.190 nan 0.000 0.435 16 R N -0.264 120.317 120.500 0.135 0.000 2.663 16 R HA 0.655 4.990 4.340 -0.009 0.000 0.267 16 R C -0.953 175.402 176.300 0.091 0.000 1.038 16 R CA 0.109 56.261 56.100 0.087 0.000 0.886 16 R CB 1.938 32.279 30.300 0.068 0.000 1.249 16 R HN 0.442 nan 8.270 nan 0.000 0.463 17 G N 1.788 110.587 108.800 -0.002 0.000 2.563 17 G HA2 0.570 4.524 3.960 -0.009 0.000 0.302 17 G HA3 0.570 4.524 3.960 -0.009 0.000 0.302 17 G C -1.750 173.256 174.900 0.177 0.000 1.301 17 G CA -0.420 44.636 45.100 -0.074 0.000 0.965 17 G HN 0.395 nan 8.290 nan 0.000 0.480 18 K N 0.534 121.118 120.400 0.307 0.000 2.652 18 K HA 0.613 4.928 4.320 -0.009 0.000 0.249 18 K C 0.636 177.428 176.600 0.319 0.000 0.986 18 K CA 0.672 57.135 56.287 0.292 0.000 0.867 18 K CB 1.041 33.696 32.500 0.258 0.000 1.201 18 K HN 1.791 nan 8.250 nan 0.000 0.450 19 G N 1.841 110.794 108.800 0.255 0.000 2.561 19 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.289 19 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.289 19 G C 0.448 175.422 174.900 0.124 0.000 1.169 19 G CA 0.523 45.746 45.100 0.205 0.000 0.980 19 G HN 1.269 nan 8.290 nan 0.000 0.550 20 V N -2.208 117.684 119.914 -0.035 0.000 3.421 20 V HA 0.652 4.767 4.120 -0.009 0.000 0.316 20 V C 0.366 176.189 176.094 -0.450 0.000 1.347 20 V CA 0.109 62.241 62.300 -0.281 0.000 1.183 20 V CB -0.780 30.731 31.823 -0.520 0.000 1.092 20 V HN 0.629 nan 8.190 nan 0.000 0.433 21 Y N -0.076 120.217 120.300 -0.011 0.000 2.468 21 Y HA 0.795 5.338 4.550 -0.011 0.000 0.342 21 Y C -0.120 175.642 175.900 -0.230 0.000 1.021 21 Y CA -1.026 56.992 58.100 -0.136 0.000 1.079 21 Y CB 2.064 40.425 38.460 -0.165 0.000 1.226 21 Y HN 0.039 nan 8.280 nan 0.000 0.460 22 L N 2.497 123.553 121.223 -0.277 0.000 2.354 22 L HA 0.555 4.890 4.340 -0.009 0.000 0.269 22 L C -1.568 175.081 176.870 -0.368 0.000 1.005 22 L CA -1.038 53.563 54.840 -0.398 0.000 0.819 22 L CB 2.006 43.568 42.059 -0.828 0.000 1.311 22 L HN 0.565 nan 8.230 nan 0.000 0.423 23 Y N -0.016 120.404 120.300 0.201 0.000 2.391 23 Y HA 0.324 4.868 4.550 -0.009 0.000 0.341 23 Y C -0.097 176.048 175.900 0.408 0.000 0.965 23 Y CA -1.366 56.925 58.100 0.319 0.000 1.067 23 Y CB 1.442 39.992 38.460 0.150 0.000 1.199 23 Y HN 0.569 nan 8.280 nan 0.000 0.450 24 D N 0.233 120.961 120.400 0.547 0.000 2.506 24 D HA 0.112 4.747 4.640 -0.009 0.000 0.272 24 D C 0.579 176.995 176.300 0.193 0.000 1.214 24 D CA -0.464 53.715 54.000 0.298 0.000 1.067 24 D CB 0.625 41.510 40.800 0.142 0.000 1.117 24 D HN 0.626 nan 8.370 nan 0.000 0.578 25 E N -0.924 119.329 120.200 0.088 0.000 2.267 25 E HA -0.142 4.202 4.350 -0.009 0.000 0.197 25 E C 0.853 177.494 176.600 0.068 0.000 0.998 25 E CA 0.841 57.279 56.400 0.065 0.000 0.830 25 E CB 0.077 29.790 29.700 0.023 0.000 0.751 25 E HN 0.434 nan 8.360 nan 0.000 0.491 26 E N -0.601 119.649 120.200 0.084 0.000 2.479 26 E HA 0.057 4.401 4.350 -0.009 0.000 0.193 26 E C 1.237 177.890 176.600 0.087 0.000 1.049 26 E CA 0.519 56.961 56.400 0.070 0.000 0.870 26 E CB 0.774 30.509 29.700 0.058 0.000 0.944 26 E HN 0.362 nan 8.360 nan 0.000 0.492 27 G N 2.255 111.138 108.800 0.138 0.000 2.179 27 G HA2 -0.352 3.603 3.960 -0.009 0.000 0.260 27 G HA3 -0.352 3.603 3.960 -0.009 0.000 0.260 27 G C 0.437 175.458 174.900 0.201 0.000 0.977 27 G CA 0.631 45.830 45.100 0.165 0.000 0.641 27 G HN 0.330 nan 8.290 nan 0.000 0.533 28 K N 1.014 121.502 120.400 0.147 0.000 2.326 28 K HA 0.397 4.712 4.320 -0.009 0.000 0.275 28 K C 0.194 176.752 176.600 -0.071 0.000 1.018 28 K CA -0.186 56.097 56.287 -0.007 0.000 0.962 28 K CB 0.437 32.871 32.500 -0.109 0.000 0.953 28 K HN 0.335 nan 8.250 nan 0.000 0.475 29 E N 3.102 123.149 120.200 -0.255 0.000 2.216 29 E HA 0.184 4.528 4.350 -0.009 0.000 0.279 29 E C -1.582 174.741 176.600 -0.460 0.000 0.997 29 E CA -0.696 55.484 56.400 -0.365 0.000 0.817 29 E CB 0.645 30.215 29.700 -0.217 0.000 1.096 29 E HN 0.454 nan 8.360 nan 0.000 0.393 30 Y N 2.668 122.898 120.300 -0.117 0.000 2.406 30 Y HA 0.278 4.823 4.550 -0.010 0.000 0.340 30 Y C -0.471 175.437 175.900 0.013 0.000 0.975 30 Y CA -1.083 57.023 58.100 0.011 0.000 1.056 30 Y CB 1.384 39.883 38.460 0.064 0.000 1.210 30 Y HN 0.444 nan 8.280 nan 0.000 0.448 31 L N 3.895 125.213 121.223 0.158 0.000 2.313 31 L HA 0.309 4.644 4.340 -0.009 0.000 0.282 31 L C -0.304 176.590 176.870 0.040 0.000 1.092 31 L CA -0.102 54.685 54.840 -0.088 0.000 0.831 31 L CB 0.266 42.297 42.059 -0.047 0.000 1.159 31 L HN 0.603 nan 8.230 nan 0.000 0.442 32 D N 4.322 124.687 120.400 -0.059 0.000 2.411 32 D HA 0.111 4.746 4.640 -0.009 0.000 0.225 32 D C -0.276 176.085 176.300 0.101 0.000 1.156 32 D CA 0.099 54.107 54.000 0.014 0.000 0.874 32 D CB 0.079 40.829 40.800 -0.083 0.000 1.034 32 D HN 0.407 nan 8.370 nan 0.000 0.502 33 F N 3.038 122.972 119.950 -0.027 0.000 2.750 33 F HA 0.171 4.693 4.527 -0.009 0.000 0.297 33 F C 1.273 177.134 175.800 0.101 0.000 1.138 33 F CA -0.221 57.809 58.000 0.049 0.000 1.346 33 F CB 0.645 39.722 39.000 0.130 0.000 0.965 33 F HN 0.287 nan 8.300 nan 0.000 0.514 34 V N -1.384 118.601 119.914 0.119 0.000 3.431 34 V HA -0.013 4.102 4.120 -0.009 0.000 0.255 34 V C 1.242 177.331 176.094 -0.007 0.000 1.403 34 V CA 0.658 62.998 62.300 0.066 0.000 1.101 34 V CB 0.167 32.026 31.823 0.060 0.000 0.891 34 V HN 0.375 nan 8.190 nan 0.000 0.446 35 S N 1.259 116.933 115.700 -0.044 0.000 3.486 35 S HA -0.192 4.273 4.470 -0.009 0.000 0.371 35 S C 1.229 175.789 174.600 -0.066 0.000 1.001 35 S CA 1.194 59.341 58.200 -0.088 0.000 1.164 35 S CB -2.269 60.851 63.200 -0.135 0.000 0.911 35 S HN 2.242 nan 8.310 nan 0.000 0.472 36 G N 0.794 109.573 108.800 -0.035 0.000 2.249 36 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.273 36 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.273 36 G C 0.468 175.349 174.900 -0.032 0.000 1.036 36 G CA 0.030 45.114 45.100 -0.026 0.000 0.824 36 G HN 2.016 nan 8.290 nan 0.000 0.504 37 I N -2.900 117.652 120.570 -0.030 0.000 5.992 37 I HA -0.205 3.960 4.170 -0.009 0.000 0.126 37 I C 1.564 177.665 176.117 -0.027 0.000 1.819 37 I CA 0.783 62.065 61.300 -0.031 0.000 2.037 37 I CB -1.583 36.394 38.000 -0.040 0.000 3.421 37 I HN 1.938 nan 8.210 nan 0.000 0.169 38 G N 0.281 109.060 108.800 -0.035 0.000 2.160 38 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.251 38 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.251 38 G C 0.480 175.348 174.900 -0.053 0.000 1.008 38 G CA 0.309 45.384 45.100 -0.041 0.000 0.724 38 G HN 0.504 nan 8.290 nan 0.000 0.514 39 V N -0.008 119.868 119.914 -0.062 0.000 2.672 39 V HA 0.086 4.201 4.120 -0.009 0.000 0.242 39 V C 1.471 177.501 176.094 -0.108 0.000 1.059 39 V CA 1.251 63.512 62.300 -0.065 0.000 1.081 39 V CB -0.126 31.670 31.823 -0.045 0.000 0.752 39 V HN 0.451 nan 8.190 nan 0.000 0.472 40 N N 1.764 120.373 118.700 -0.151 0.000 3.178 40 N HA 0.024 4.758 4.740 -0.009 0.000 0.300 40 N C 1.569 176.937 175.510 -0.236 0.000 1.242 40 N CA 0.635 53.542 53.050 -0.239 0.000 1.192 40 N CB 0.694 38.934 38.487 -0.412 0.000 1.463 40 N HN 0.567 nan 8.380 nan 0.000 0.539 41 S N 0.039 115.623 115.700 -0.193 0.000 2.387 41 S HA -0.144 4.320 4.470 -0.009 0.000 0.230 41 S C 1.366 175.818 174.600 -0.246 0.000 1.035 41 S CA 0.853 58.936 58.200 -0.195 0.000 1.014 41 S CB -0.177 62.917 63.200 -0.176 0.000 0.836 41 S HN 0.467 nan 8.310 nan 0.000 0.466 42 L N 1.588 122.625 121.223 -0.310 0.000 2.872 42 L HA 0.422 4.756 4.340 -0.009 0.000 0.245 42 L C 1.358 178.062 176.870 -0.277 0.000 1.211 42 L CA -0.072 54.503 54.840 -0.442 0.000 1.013 42 L CB -0.807 40.756 42.059 -0.827 0.000 1.326 42 L HN 0.615 nan 8.230 nan 0.000 0.525 43 G N 0.272 108.913 108.800 -0.265 0.000 2.645 43 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.239 43 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.239 43 G C -0.471 174.226 174.900 -0.338 0.000 1.331 43 G CA -0.592 44.346 45.100 -0.270 0.000 0.890 43 G HN 0.339 nan 8.290 nan 0.000 0.572 44 H N -0.032 119.056 119.070 0.031 0.000 2.533 44 H HA 0.561 5.112 4.556 -0.010 0.000 0.343 44 H C 1.110 176.498 175.328 0.100 0.000 1.160 44 H CA 0.454 56.533 56.048 0.052 0.000 1.218 44 H CB 1.358 31.143 29.762 0.039 0.000 1.566 44 H HN 2.082 nan 8.280 nan 0.000 0.522 45 A N 1.851 124.796 122.820 0.208 0.000 2.799 45 A HA -0.297 4.018 4.320 -0.009 0.000 0.287 45 A C -0.098 177.570 177.584 0.140 0.000 1.484 45 A CA 0.690 52.814 52.037 0.145 0.000 0.813 45 A CB -2.731 16.343 19.000 0.123 0.000 1.009 45 A HN 0.617 nan 8.150 nan 0.000 0.545 46 Y N -0.114 120.202 120.300 0.026 0.000 2.677 46 Y HA 0.286 4.837 4.550 0.001 0.000 0.335 46 Y C -0.726 175.180 175.900 0.011 0.000 1.162 46 Y CA -0.618 57.490 58.100 0.013 0.000 1.483 46 Y CB 0.418 38.872 38.460 -0.011 0.000 1.209 46 Y HN 0.252 nan 8.280 nan 0.000 0.528 47 P HA -0.336 nan 4.420 nan 0.000 0.218 47 P C 1.370 178.580 177.300 -0.151 0.000 1.165 47 P CA 2.648 65.615 63.100 -0.222 0.000 0.922 47 P CB 0.163 31.695 31.700 -0.280 0.000 0.794 48 K N -0.951 119.314 120.400 -0.224 0.000 2.063 48 K HA -0.183 4.132 4.320 -0.009 0.000 0.208 48 K C 1.991 178.644 176.600 0.088 0.000 1.048 48 K CA 1.227 57.502 56.287 -0.019 0.000 0.928 48 K CB -0.720 31.819 32.500 0.065 0.000 0.713 48 K HN -0.043 nan 8.250 nan 0.000 0.442 49 L N 1.083 122.434 121.223 0.213 0.000 2.005 49 L HA -0.129 4.206 4.340 -0.009 0.000 0.207 49 L C 2.033 178.947 176.870 0.074 0.000 1.072 49 L CA 2.009 56.942 54.840 0.156 0.000 0.744 49 L CB -0.961 41.215 42.059 0.195 0.000 0.895 49 L HN 0.150 nan 8.230 nan 0.000 0.433 50 T N -0.226 114.368 114.554 0.066 0.000 2.684 50 T HA -0.165 4.180 4.350 -0.009 0.000 0.267 50 T C 1.706 176.412 174.700 0.010 0.000 1.036 50 T CA 1.645 63.764 62.100 0.032 0.000 1.148 50 T CB -0.225 68.658 68.868 0.025 0.000 0.863 50 T HN 0.362 nan 8.240 nan 0.000 0.436 51 E N 1.221 121.422 120.200 0.001 0.000 2.110 51 E HA -0.012 4.332 4.350 -0.009 0.000 0.193 51 E C 2.509 179.106 176.600 -0.006 0.000 0.988 51 E CA 1.129 57.524 56.400 -0.007 0.000 0.804 51 E CB -0.628 29.063 29.700 -0.015 0.000 0.745 51 E HN 0.537 nan 8.360 nan 0.000 0.458 52 A N 1.164 123.985 122.820 0.002 0.000 1.898 52 A HA -0.097 4.218 4.320 -0.009 0.000 0.216 52 A C 2.391 179.963 177.584 -0.020 0.000 1.181 52 A CA 0.965 52.999 52.037 -0.005 0.000 0.620 52 A CB -0.623 18.382 19.000 0.008 0.000 0.819 52 A HN 0.171 nan 8.150 nan 0.000 0.442 53 L N -0.870 120.343 121.223 -0.016 0.000 2.056 53 L HA -0.174 4.160 4.340 -0.009 0.000 0.207 53 L C 2.558 179.407 176.870 -0.035 0.000 1.078 53 L CA 1.642 56.463 54.840 -0.031 0.000 0.749 53 L CB -0.500 41.546 42.059 -0.021 0.000 0.901 53 L HN 0.336 nan 8.230 nan 0.000 0.433 54 K N -0.287 120.099 120.400 -0.023 0.000 2.097 54 K HA -0.203 4.112 4.320 -0.009 0.000 0.206 54 K C 2.157 178.739 176.600 -0.029 0.000 1.049 54 K CA 1.133 57.406 56.287 -0.024 0.000 0.933 54 K CB -0.085 32.406 32.500 -0.016 0.000 0.717 54 K HN 0.204 nan 8.250 nan 0.000 0.442 55 E N 0.848 121.031 120.200 -0.029 0.000 2.072 55 E HA -0.225 4.119 4.350 -0.009 0.000 0.191 55 E C 2.101 178.673 176.600 -0.046 0.000 0.985 55 E CA 1.284 57.665 56.400 -0.031 0.000 0.801 55 E CB 0.204 29.889 29.700 -0.024 0.000 0.750 55 E HN 0.155 nan 8.360 nan 0.000 0.452 56 Q N 0.361 120.124 119.800 -0.062 0.000 2.079 56 Q HA -0.073 4.262 4.340 -0.009 0.000 0.200 56 Q C 2.175 178.118 176.000 -0.095 0.000 0.974 56 Q CA 1.197 56.942 55.803 -0.097 0.000 0.840 56 Q CB -0.357 28.306 28.738 -0.125 0.000 0.898 56 Q HN 0.105 nan 8.270 nan 0.000 0.430 57 V N 1.121 120.991 119.914 -0.074 0.000 2.469 57 V HA -0.268 3.846 4.120 -0.009 0.000 0.251 57 V C 1.860 177.923 176.094 -0.052 0.000 1.064 57 V CA 2.237 64.500 62.300 -0.063 0.000 1.066 57 V CB -0.520 31.274 31.823 -0.048 0.000 0.667 57 V HN 0.456 nan 8.190 nan 0.000 0.461 58 E N -0.626 119.546 120.200 -0.045 0.000 2.274 58 E HA -0.148 4.197 4.350 -0.009 0.000 0.194 58 E C 2.106 178.684 176.600 -0.038 0.000 0.996 58 E CA 0.777 57.156 56.400 -0.035 0.000 0.840 58 E CB 0.036 29.720 29.700 -0.028 0.000 0.772 58 E HN 0.618 nan 8.360 nan 0.000 0.491 59 K N -0.330 120.038 120.400 -0.052 0.000 2.161 59 K HA 0.185 4.500 4.320 -0.009 0.000 0.205 59 K C 0.050 176.609 176.600 -0.069 0.000 1.035 59 K CA 0.244 56.498 56.287 -0.054 0.000 0.970 59 K CB 0.610 33.075 32.500 -0.059 0.000 0.866 59 K HN -0.121 nan 8.250 nan 0.000 0.461 60 L N 0.475 121.631 121.223 -0.111 0.000 2.611 60 L HA 0.232 4.566 4.340 -0.009 0.000 0.260 60 L C -0.508 176.258 176.870 -0.173 0.000 0.924 60 L CA -0.107 54.653 54.840 -0.134 0.000 0.901 60 L CB 1.859 43.808 42.059 -0.183 0.000 1.369 60 L HN 0.043 nan 8.230 nan 0.000 0.415 61 L N 2.119 123.286 121.223 -0.094 0.000 2.388 61 L HA 0.339 4.674 4.340 -0.009 0.000 0.209 61 L C -0.315 176.556 176.870 0.002 0.000 1.061 61 L CA 0.024 54.822 54.840 -0.069 0.000 0.834 61 L CB 0.221 42.271 42.059 -0.015 0.000 1.029 61 L HN 0.772 nan 8.230 nan 0.000 0.473 62 H N -1.365 117.676 119.070 -0.049 0.000 3.087 62 H HA 0.323 4.874 4.556 -0.009 0.000 0.348 62 H C -0.297 175.099 175.328 0.113 0.000 1.092 62 H CA -0.446 55.632 56.048 0.051 0.000 1.285 62 H CB 1.621 31.452 29.762 0.115 0.000 1.875 62 H HN -0.180 nan 8.280 nan 0.000 0.512 63 V N 1.820 121.465 119.914 -0.449 0.000 3.562 63 V HA 0.417 4.532 4.120 -0.009 0.000 0.270 63 V C 0.395 176.368 176.094 -0.202 0.000 1.418 63 V CA 0.617 62.814 62.300 -0.172 0.000 1.033 63 V CB -0.412 31.491 31.823 0.134 0.000 0.820 63 V HN 1.366 nan 8.190 nan 0.000 0.441 64 S N 1.179 116.521 115.700 -0.597 0.000 3.425 64 S HA -0.182 4.283 4.470 -0.009 0.000 0.815 64 S C -0.117 174.483 174.600 -0.002 0.000 1.102 64 S CA 0.357 58.472 58.200 -0.142 0.000 1.114 64 S CB -1.830 61.382 63.200 0.019 0.000 0.716 64 S HN 0.569 nan 8.310 nan 0.000 0.321 65 N N 1.163 119.864 118.700 0.001 0.000 2.421 65 N HA 0.144 4.879 4.740 -0.009 0.000 0.201 65 N C 1.384 176.815 175.510 -0.132 0.000 1.198 65 N CA 0.617 53.657 53.050 -0.017 0.000 0.838 65 N CB -0.610 37.897 38.487 0.033 0.000 1.011 65 N HN 0.575 nan 8.380 nan 0.000 0.463 66 L N -0.479 120.555 121.223 -0.314 0.000 2.201 66 L HA -0.078 4.257 4.340 -0.009 0.000 0.212 66 L C 0.205 176.679 176.870 -0.660 0.000 1.105 66 L CA 1.085 55.570 54.840 -0.592 0.000 0.775 66 L CB -0.168 41.297 42.059 -0.990 0.000 0.913 66 L HN 0.109 nan 8.230 nan 0.000 0.440 67 Y N -1.398 118.889 120.300 -0.021 0.000 2.675 67 Y HA 0.350 4.895 4.550 -0.009 0.000 0.328 67 Y C 0.375 176.229 175.900 -0.078 0.000 1.092 67 Y CA -1.622 56.456 58.100 -0.038 0.000 1.190 67 Y CB 0.355 38.800 38.460 -0.025 0.000 1.350 67 Y HN -0.191 nan 8.280 nan 0.000 0.525 68 E N 1.145 121.387 120.200 0.070 0.000 2.344 68 E HA 0.096 4.441 4.350 -0.009 0.000 0.270 68 E C -0.862 175.564 176.600 -0.291 0.000 1.021 68 E CA -0.049 56.294 56.400 -0.094 0.000 0.887 68 E CB 0.203 29.844 29.700 -0.098 0.000 0.997 68 E HN 0.470 nan 8.360 nan 0.000 0.429 69 N N 4.836 123.257 118.700 -0.464 0.000 2.851 69 N HA 0.117 4.852 4.740 -0.009 0.000 0.248 69 N C -2.202 172.617 175.510 -1.152 0.000 1.221 69 N CA -1.338 51.038 53.050 -1.123 0.000 0.847 69 N CB 1.380 39.471 38.487 -0.659 0.000 1.150 69 N HN 0.242 nan 8.380 nan 0.000 0.507 70 P HA -0.160 nan 4.420 nan 0.000 0.217 70 P C 1.009 178.130 177.300 -0.298 0.000 1.148 70 P CA 1.288 64.110 63.100 -0.463 0.000 0.828 70 P CB -0.028 31.506 31.700 -0.277 0.000 0.783 71 W N -0.273 121.021 121.300 -0.009 0.000 2.392 71 W HA -0.052 4.603 4.660 -0.009 0.000 0.279 71 W C 1.941 178.424 176.519 -0.059 0.000 1.225 71 W CA 0.627 57.951 57.345 -0.036 0.000 1.233 71 W CB -1.835 27.585 29.460 -0.067 0.000 1.122 71 W HN 0.017 nan 8.180 nan 0.000 0.561 72 Q N 0.662 120.373 119.800 -0.149 0.000 2.079 72 Q HA -0.177 4.158 4.340 -0.009 0.000 0.200 72 Q C 2.305 178.415 176.000 0.184 0.000 0.974 72 Q CA 1.640 57.436 55.803 -0.012 0.000 0.840 72 Q CB -0.249 28.502 28.738 0.021 0.000 0.898 72 Q HN 0.276 nan 8.270 nan 0.000 0.430 73 E N 0.791 121.026 120.200 0.058 0.000 2.058 73 E HA -0.248 4.097 4.350 -0.009 0.000 0.194 73 E C 1.820 178.517 176.600 0.161 0.000 0.997 73 E CA 1.271 57.728 56.400 0.096 0.000 0.801 73 E CB -0.144 29.568 29.700 0.019 0.000 0.746 73 E HN 0.457 nan 8.360 nan 0.000 0.450 74 E N 0.537 120.820 120.200 0.138 0.000 2.058 74 E HA -0.209 4.136 4.350 -0.009 0.000 0.194 74 E C 2.205 178.915 176.600 0.184 0.000 0.997 74 E CA 1.021 57.516 56.400 0.158 0.000 0.801 74 E CB -0.127 29.646 29.700 0.122 0.000 0.746 74 E HN 0.096 nan 8.360 nan 0.000 0.450 75 L N 0.847 122.192 121.223 0.202 0.000 2.056 75 L HA 0.006 4.341 4.340 -0.009 0.000 0.207 75 L C 2.331 179.408 176.870 0.346 0.000 1.078 75 L CA 2.104 57.092 54.840 0.247 0.000 0.749 75 L CB -0.845 41.344 42.059 0.216 0.000 0.901 75 L HN 0.236 nan 8.230 nan 0.000 0.433 76 A N -1.228 121.844 122.820 0.420 0.000 1.908 76 A HA -0.319 3.996 4.320 -0.009 0.000 0.218 76 A C 2.350 180.078 177.584 0.240 0.000 1.181 76 A CA 1.852 54.062 52.037 0.288 0.000 0.627 76 A CB -1.113 18.012 19.000 0.209 0.000 0.818 76 A HN 0.698 nan 8.150 nan 0.000 0.445 77 H N 0.458 119.598 119.070 0.116 0.000 2.352 77 H HA -0.087 4.465 4.556 -0.007 0.000 0.299 77 H C 1.817 177.199 175.328 0.089 0.000 1.097 77 H CA 2.173 58.269 56.048 0.081 0.000 1.311 77 H CB -0.234 29.567 29.762 0.065 0.000 1.377 77 H HN 0.534 nan 8.280 nan 0.000 0.504 78 K N -0.288 120.212 120.400 0.166 0.000 2.097 78 K HA -0.040 4.275 4.320 -0.009 0.000 0.205 78 K C 2.555 179.225 176.600 0.117 0.000 1.050 78 K CA 1.135 57.459 56.287 0.063 0.000 0.938 78 K CB 0.078 32.596 32.500 0.031 0.000 0.718 78 K HN 0.238 nan 8.250 nan 0.000 0.442 79 L N 0.407 121.749 121.223 0.198 0.000 2.109 79 L HA -0.130 4.205 4.340 -0.009 0.000 0.207 79 L C 2.209 179.270 176.870 0.319 0.000 1.086 79 L CA 0.661 55.671 54.840 0.283 0.000 0.760 79 L CB -0.278 41.961 42.059 0.299 0.000 0.910 79 L HN -0.025 nan 8.230 nan 0.000 0.437 80 V N 0.019 120.071 119.914 0.230 0.000 2.453 80 V HA -0.261 3.854 4.120 -0.009 0.000 0.247 80 V C 2.503 178.758 176.094 0.269 0.000 1.048 80 V CA 1.536 63.961 62.300 0.208 0.000 1.049 80 V CB -0.546 31.342 31.823 0.107 0.000 0.672 80 V HN 0.441 nan 8.190 nan 0.000 0.457 81 K N -0.203 120.345 120.400 0.248 0.000 2.160 81 K HA -0.252 4.063 4.320 -0.009 0.000 0.206 81 K C 1.869 178.513 176.600 0.072 0.000 1.047 81 K CA 1.971 58.350 56.287 0.153 0.000 0.930 81 K CB -0.140 32.416 32.500 0.093 0.000 0.720 81 K HN 0.575 nan 8.250 nan 0.000 0.450 82 H N -1.668 117.429 119.070 0.045 0.000 2.553 82 H HA 0.125 4.675 4.556 -0.010 0.000 0.265 82 H C -0.269 175.330 175.328 0.452 0.000 0.964 82 H CA -0.156 55.915 56.048 0.039 0.000 1.156 82 H CB 0.091 29.572 29.762 -0.467 0.000 1.411 82 H HN 0.044 nan 8.280 nan 0.000 0.558 83 F N 1.235 121.452 119.950 0.444 0.000 2.444 83 F HA -0.030 4.492 4.527 -0.009 0.000 0.331 83 F C 1.292 177.268 175.800 0.293 0.000 1.167 83 F CA -1.002 57.249 58.000 0.419 0.000 1.262 83 F CB 0.536 39.625 39.000 0.149 0.000 1.196 83 F HN 0.285 nan 8.300 nan 0.000 0.583 84 W N 2.308 123.423 121.300 -0.307 0.000 2.465 84 W HA 0.064 4.719 4.660 -0.009 0.000 0.268 84 W C -0.104 176.316 176.519 -0.165 0.000 1.242 84 W CA 1.017 58.238 57.345 -0.206 0.000 1.248 84 W CB -1.179 28.135 29.460 -0.244 0.000 1.118 84 W HN 0.500 nan 8.180 nan 0.000 0.587 85 T N 0.668 114.673 114.554 -0.916 0.000 2.681 85 T HA 0.200 4.545 4.350 -0.009 0.000 0.296 85 T C -1.002 173.532 174.700 -0.276 0.000 1.157 85 T CA -0.639 61.056 62.100 -0.675 0.000 1.025 85 T CB 1.605 69.703 68.868 -1.284 0.000 1.441 85 T HN -0.236 nan 8.240 nan 0.000 0.504 86 E N 0.559 120.632 120.200 -0.211 0.000 2.360 86 E HA 0.529 4.874 4.350 -0.009 0.000 0.269 86 E C 0.270 176.820 176.600 -0.084 0.000 1.022 86 E CA 0.049 56.391 56.400 -0.097 0.000 0.887 86 E CB 0.917 30.561 29.700 -0.093 0.000 0.990 86 E HN 0.850 nan 8.360 nan 0.000 0.426 87 G N 1.405 110.168 108.800 -0.062 0.000 2.663 87 G HA2 0.571 4.526 3.960 -0.009 0.000 0.299 87 G HA3 0.571 4.526 3.960 -0.009 0.000 0.299 87 G C -1.006 173.813 174.900 -0.136 0.000 1.372 87 G CA -0.689 44.334 45.100 -0.128 0.000 0.781 87 G HN 0.261 nan 8.290 nan 0.000 0.491 88 K N -1.124 119.174 120.400 -0.170 0.000 2.433 88 K HA 0.763 5.078 4.320 -0.009 0.000 0.252 88 K C -1.338 175.160 176.600 -0.171 0.000 1.015 88 K CA -0.823 55.389 56.287 -0.126 0.000 0.860 88 K CB 2.902 35.360 32.500 -0.071 0.000 1.359 88 K HN 0.284 nan 8.250 nan 0.000 0.452 89 V N 1.519 121.344 119.914 -0.148 0.000 2.823 89 V HA 0.493 4.608 4.120 -0.009 0.000 0.312 89 V C -1.385 174.602 176.094 -0.179 0.000 1.072 89 V CA -0.870 61.276 62.300 -0.256 0.000 0.937 89 V CB 1.683 33.235 31.823 -0.453 0.000 1.013 89 V HN 0.674 nan 8.190 nan 0.000 0.430 90 F N 4.113 123.885 119.950 -0.297 0.000 2.518 90 F HA 0.755 5.277 4.527 -0.008 0.000 0.323 90 F C -1.244 174.446 175.800 -0.184 0.000 1.129 90 F CA -1.190 56.756 58.000 -0.090 0.000 0.920 90 F CB 1.328 40.435 39.000 0.178 0.000 1.160 90 F HN 0.325 nan 8.300 nan 0.000 0.440 91 F N 4.940 124.409 119.950 -0.802 0.000 2.404 91 F HA 0.722 5.244 4.527 -0.008 0.000 0.345 91 F C 0.529 175.866 175.800 -0.772 0.000 1.110 91 F CA -0.072 57.591 58.000 -0.562 0.000 1.130 91 F CB 1.136 39.991 39.000 -0.243 0.000 1.129 91 F HN 0.706 nan 8.300 nan 0.000 0.500 92 A N 2.746 125.503 122.820 -0.105 0.000 2.793 92 A HA 0.562 4.876 4.320 -0.009 0.000 0.236 92 A C 0.404 178.064 177.584 0.126 0.000 1.242 92 A CA -0.622 51.443 52.037 0.046 0.000 0.885 92 A CB 0.966 20.100 19.000 0.223 0.000 1.436 92 A HN 0.681 nan 8.150 nan 0.000 0.483 93 N N -0.738 118.053 118.700 0.152 0.000 2.181 93 N HA 0.148 4.883 4.740 -0.009 0.000 0.207 93 N C -0.291 175.285 175.510 0.109 0.000 1.182 93 N CA 0.936 54.065 53.050 0.132 0.000 0.893 93 N CB 0.799 39.382 38.487 0.161 0.000 1.032 93 N HN 0.709 nan 8.380 nan 0.000 0.513 94 S N -2.293 113.479 115.700 0.120 0.000 2.643 94 S HA 0.509 4.974 4.470 -0.009 0.000 0.270 94 S C 0.910 175.575 174.600 0.109 0.000 1.166 94 S CA -0.391 57.870 58.200 0.102 0.000 0.815 94 S CB 1.150 64.406 63.200 0.094 0.000 1.139 94 S HN -0.046 nan 8.310 nan 0.000 0.472 95 G N 0.381 109.240 108.800 0.098 0.000 2.402 95 G HA2 -0.071 3.883 3.960 -0.009 0.000 0.216 95 G HA3 -0.071 3.883 3.960 -0.009 0.000 0.216 95 G C 1.228 176.178 174.900 0.084 0.000 1.162 95 G CA 1.456 46.616 45.100 0.101 0.000 0.777 95 G HN 0.831 nan 8.290 nan 0.000 0.539 96 T N 0.255 114.848 114.554 0.064 0.000 2.821 96 T HA -0.065 4.280 4.350 -0.009 0.000 0.267 96 T C 2.208 176.943 174.700 0.058 0.000 1.046 96 T CA 1.719 63.833 62.100 0.023 0.000 1.139 96 T CB -0.230 68.630 68.868 -0.014 0.000 0.871 96 T HN 0.467 nan 8.240 nan 0.000 0.454 97 E N 0.439 120.703 120.200 0.105 0.000 2.153 97 E HA -0.066 4.279 4.350 -0.009 0.000 0.194 97 E C 2.519 179.245 176.600 0.210 0.000 0.988 97 E CA 1.125 57.626 56.400 0.169 0.000 0.811 97 E CB -0.054 29.770 29.700 0.207 0.000 0.746 97 E HN 0.437 nan 8.360 nan 0.000 0.466 98 S N 0.488 116.291 115.700 0.172 0.000 2.355 98 S HA -0.107 4.357 4.470 -0.009 0.000 0.222 98 S C 2.230 176.886 174.600 0.094 0.000 1.031 98 S CA 0.741 59.042 58.200 0.168 0.000 0.993 98 S CB -0.124 63.154 63.200 0.130 0.000 0.859 98 S HN 0.058 nan 8.310 nan 0.000 0.453 99 V N 2.444 122.388 119.914 0.049 0.000 2.407 99 V HA -0.147 3.968 4.120 -0.009 0.000 0.248 99 V C 2.509 178.576 176.094 -0.046 0.000 1.055 99 V CA 1.494 63.782 62.300 -0.020 0.000 1.049 99 V CB -0.594 31.208 31.823 -0.035 0.000 0.662 99 V HN 0.432 nan 8.190 nan 0.000 0.455 100 E N 0.383 120.583 120.200 -0.000 0.000 2.085 100 E HA -0.224 4.121 4.350 -0.009 0.000 0.194 100 E C 2.383 178.967 176.600 -0.026 0.000 0.994 100 E CA 1.561 57.960 56.400 -0.001 0.000 0.801 100 E CB -0.399 29.340 29.700 0.065 0.000 0.743 100 E HN 0.593 nan 8.360 nan 0.000 0.453 101 A N 1.517 124.345 122.820 0.013 0.000 1.933 101 A HA -0.077 4.238 4.320 -0.009 0.000 0.218 101 A C 2.419 179.897 177.584 -0.177 0.000 1.175 101 A CA 1.883 53.858 52.037 -0.104 0.000 0.628 101 A CB -0.475 18.601 19.000 0.127 0.000 0.814 101 A HN 0.273 nan 8.150 nan 0.000 0.444 102 A N 0.020 122.762 122.820 -0.129 0.000 1.873 102 A HA -0.062 4.253 4.320 -0.009 0.000 0.215 102 A C 2.111 179.601 177.584 -0.158 0.000 1.186 102 A CA 1.472 53.407 52.037 -0.171 0.000 0.616 102 A CB -0.594 18.333 19.000 -0.122 0.000 0.823 102 A HN 0.485 nan 8.150 nan 0.000 0.442 103 I N -0.419 120.046 120.570 -0.175 0.000 2.226 103 I HA -0.294 3.871 4.170 -0.009 0.000 0.245 103 I C 2.477 178.598 176.117 0.007 0.000 1.100 103 I CA 1.655 62.815 61.300 -0.234 0.000 1.374 103 I CB -0.276 37.559 38.000 -0.275 0.000 1.057 103 I HN 0.311 nan 8.210 nan 0.000 0.413 104 K N 0.292 120.682 120.400 -0.016 0.000 2.025 104 K HA -0.195 4.120 4.320 -0.009 0.000 0.207 104 K C 2.106 178.749 176.600 0.073 0.000 1.049 104 K CA 1.234 57.555 56.287 0.056 0.000 0.933 104 K CB -0.349 32.155 32.500 0.008 0.000 0.714 104 K HN 0.128 nan 8.250 nan 0.000 0.438 105 L N 1.255 122.396 121.223 -0.137 0.000 2.046 105 L HA -0.141 4.193 4.340 -0.009 0.000 0.208 105 L C 2.209 179.021 176.870 -0.097 0.000 1.077 105 L CA 1.776 56.413 54.840 -0.339 0.000 0.747 105 L CB -0.615 40.949 42.059 -0.824 0.000 0.896 105 L HN 0.132 nan 8.230 nan 0.000 0.432 106 A N -0.541 122.285 122.820 0.011 0.000 1.902 106 A HA -0.198 4.117 4.320 -0.009 0.000 0.217 106 A C 2.454 180.218 177.584 0.300 0.000 1.181 106 A CA 1.721 53.852 52.037 0.157 0.000 0.623 106 A CB -0.518 18.715 19.000 0.389 0.000 0.818 106 A HN 0.487 nan 8.150 nan 0.000 0.443 107 R N -0.674 120.045 120.500 0.364 0.000 2.066 107 R HA -0.108 4.227 4.340 -0.009 0.000 0.232 107 R C 2.385 178.844 176.300 0.265 0.000 1.131 107 R CA 1.668 57.978 56.100 0.351 0.000 0.955 107 R CB -0.264 30.237 30.300 0.335 0.000 0.851 107 R HN 0.574 nan 8.270 nan 0.000 0.432 108 K N -0.056 120.462 120.400 0.198 0.000 2.148 108 K HA -0.208 4.107 4.320 -0.009 0.000 0.204 108 K C 1.999 178.665 176.600 0.111 0.000 1.050 108 K CA 1.193 57.572 56.287 0.153 0.000 0.942 108 K CB -0.205 32.392 32.500 0.162 0.000 0.724 108 K HN 0.094 nan 8.250 nan 0.000 0.446 109 Y N -0.001 120.253 120.300 -0.076 0.000 2.081 109 Y HA -0.284 4.261 4.550 -0.008 0.000 0.280 109 Y C 1.472 177.236 175.900 -0.227 0.000 1.163 109 Y CA 2.120 60.074 58.100 -0.244 0.000 1.135 109 Y CB -0.646 37.528 38.460 -0.476 0.000 0.970 109 Y HN 0.159 nan 8.280 nan 0.000 0.498 110 W N 0.205 121.458 121.300 -0.077 0.000 2.402 110 W HA -0.100 4.555 4.660 -0.009 0.000 0.286 110 W C 2.444 178.879 176.519 -0.140 0.000 1.221 110 W CA 0.574 57.808 57.345 -0.185 0.000 1.257 110 W CB -0.114 29.313 29.460 -0.056 0.000 1.120 110 W HN -0.149 nan 8.180 nan 0.000 0.551 111 R N 0.396 120.981 120.500 0.142 0.000 2.075 111 R HA -0.111 4.224 4.340 -0.009 0.000 0.232 111 R C 1.373 177.684 176.300 0.018 0.000 1.126 111 R CA 1.338 57.490 56.100 0.086 0.000 0.963 111 R CB -1.006 29.356 30.300 0.104 0.000 0.858 111 R HN 0.218 nan 8.270 nan 0.000 0.435 112 D N 0.663 121.044 120.400 -0.030 0.000 2.218 112 D HA -0.110 4.525 4.640 -0.009 0.000 0.204 112 D C 1.241 177.486 176.300 -0.091 0.000 0.976 112 D CA 1.050 55.014 54.000 -0.059 0.000 0.853 112 D CB 0.056 40.809 40.800 -0.078 0.000 0.939 112 D HN 0.212 nan 8.370 nan 0.000 0.481 113 K N -0.461 119.858 120.400 -0.136 0.000 2.404 113 K HA 0.168 4.483 4.320 -0.009 0.000 0.194 113 K C 1.011 177.596 176.600 -0.025 0.000 1.023 113 K CA 0.401 56.620 56.287 -0.112 0.000 1.094 113 K CB 0.917 33.307 32.500 -0.183 0.000 0.841 113 K HN 0.110 nan 8.250 nan 0.000 0.523 114 G N 2.132 110.926 108.800 -0.010 0.000 2.157 114 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.248 114 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.248 114 G C -0.184 174.711 174.900 -0.007 0.000 0.979 114 G CA 0.115 45.211 45.100 -0.007 0.000 0.650 114 G HN 0.248 nan 8.290 nan 0.000 0.529 115 K N -0.446 119.969 120.400 0.025 0.000 2.166 115 K HA 0.478 4.793 4.320 -0.009 0.000 0.245 115 K C -0.239 176.325 176.600 -0.059 0.000 0.967 115 K CA -0.873 55.400 56.287 -0.024 0.000 0.863 115 K CB 1.031 33.532 32.500 0.002 0.000 1.107 115 K HN 0.057 nan 8.250 nan 0.000 0.436 116 N N 2.008 120.604 118.700 -0.172 0.000 3.301 116 N HA 0.056 4.791 4.740 -0.009 0.000 0.289 116 N C -1.468 173.821 175.510 -0.367 0.000 1.343 116 N CA -0.214 52.686 53.050 -0.250 0.000 1.136 116 N CB 0.172 38.474 38.487 -0.309 0.000 1.402 116 N HN 0.305 nan 8.380 nan 0.000 0.516 117 K N 1.446 121.665 120.400 -0.302 0.000 2.394 117 K HA 0.270 4.584 4.320 -0.009 0.000 0.260 117 K C -0.577 175.947 176.600 -0.126 0.000 0.967 117 K CA -0.704 55.336 56.287 -0.412 0.000 0.855 117 K CB 0.998 32.982 32.500 -0.861 0.000 1.101 117 K HN 0.473 nan 8.250 nan 0.000 0.433 118 W N 3.033 124.154 121.300 -0.298 0.000 2.079 118 W HA 0.307 4.962 4.660 -0.009 0.000 0.285 118 W C -0.529 175.705 176.519 -0.476 0.000 0.891 118 W CA -0.559 56.622 57.345 -0.273 0.000 1.308 118 W CB -0.147 29.251 29.460 -0.104 0.000 1.047 118 W HN 0.105 nan 8.180 nan 0.000 0.522 119 K N 0.850 121.203 120.400 -0.079 0.000 2.087 119 K HA 0.581 4.896 4.320 -0.009 0.000 0.255 119 K C -1.328 174.800 176.600 -0.787 0.000 0.988 119 K CA -0.447 55.667 56.287 -0.288 0.000 0.915 119 K CB 1.311 33.740 32.500 -0.118 0.000 1.043 119 K HN -0.215 nan 8.250 nan 0.000 0.457 120 F N 0.822 120.492 119.950 -0.466 0.000 2.588 120 F HA 0.453 4.975 4.527 -0.009 0.000 0.310 120 F C -0.232 175.404 175.800 -0.274 0.000 1.082 120 F CA -0.838 56.931 58.000 -0.385 0.000 0.929 120 F CB 1.350 40.017 39.000 -0.555 0.000 1.254 120 F HN 0.165 nan 8.300 nan 0.000 0.455 121 I N 2.458 123.034 120.570 0.009 0.000 2.362 121 I HA 0.434 4.599 4.170 -0.009 0.000 0.289 121 I C -0.225 175.839 176.117 -0.090 0.000 0.994 121 I CA -0.209 61.031 61.300 -0.100 0.000 1.158 121 I CB 1.524 39.420 38.000 -0.174 0.000 1.315 121 I HN 0.713 nan 8.210 nan 0.000 0.451 122 S N 5.348 121.020 115.700 -0.047 0.000 2.823 122 S HA 0.725 5.189 4.470 -0.009 0.000 0.316 122 S C -0.772 173.730 174.600 -0.164 0.000 1.116 122 S CA -0.677 57.568 58.200 0.075 0.000 0.911 122 S CB 1.625 65.088 63.200 0.438 0.000 1.276 122 S HN 0.271 nan 8.310 nan 0.000 0.565 123 F N 0.547 120.731 119.950 0.390 0.000 2.579 123 F HA 0.498 5.020 4.527 -0.009 0.000 0.324 123 F C 0.556 176.485 175.800 0.215 0.000 1.058 123 F CA -0.910 57.263 58.000 0.289 0.000 0.944 123 F CB 1.374 40.502 39.000 0.214 0.000 1.245 123 F HN 0.601 nan 8.300 nan 0.000 0.477 124 E N 1.282 121.693 120.200 0.351 0.000 2.415 124 E HA 0.046 4.390 4.350 -0.009 0.000 0.262 124 E C -0.110 176.567 176.600 0.128 0.000 1.038 124 E CA 0.351 56.849 56.400 0.163 0.000 0.921 124 E CB 0.167 29.949 29.700 0.137 0.000 0.950 124 E HN 0.592 nan 8.360 nan 0.000 0.438 125 N N 0.135 118.867 118.700 0.052 0.000 2.909 125 N HA -0.181 4.553 4.740 -0.009 0.000 0.242 125 N C -0.371 175.188 175.510 0.082 0.000 0.975 125 N CA 1.242 54.323 53.050 0.053 0.000 0.921 125 N CB -1.600 36.910 38.487 0.039 0.000 1.112 125 N HN 0.528 nan 8.380 nan 0.000 0.581 126 S N -0.229 115.525 115.700 0.090 0.000 2.632 126 S HA 0.674 5.138 4.470 -0.009 0.000 0.267 126 S C -0.348 174.235 174.600 -0.028 0.000 1.276 126 S CA -0.563 57.648 58.200 0.018 0.000 0.998 126 S CB 1.788 65.033 63.200 0.075 0.000 0.953 126 S HN 0.246 nan 8.310 nan 0.000 0.547 127 F N 1.398 121.117 119.950 -0.386 0.000 2.617 127 F HA 0.435 4.956 4.527 -0.009 0.000 0.325 127 F C 0.077 175.613 175.800 -0.440 0.000 1.179 127 F CA -0.596 57.224 58.000 -0.300 0.000 0.965 127 F CB 1.395 40.302 39.000 -0.154 0.000 1.232 127 F HN 0.819 nan 8.300 nan 0.000 0.461 128 H N 3.596 122.312 119.070 -0.589 0.000 3.058 128 H HA 0.524 5.075 4.556 -0.009 0.000 0.266 128 H C 0.775 175.803 175.328 -0.499 0.000 1.135 128 H CA 0.440 56.270 56.048 -0.363 0.000 1.174 128 H CB 1.118 30.778 29.762 -0.170 0.000 1.581 128 H HN 0.765 nan 8.280 nan 0.000 0.553 129 G N 0.475 108.727 108.800 -0.913 0.000 2.359 129 G HA2 -0.045 3.909 3.960 -0.009 0.000 0.314 129 G HA3 -0.045 3.909 3.960 -0.009 0.000 0.314 129 G C -0.058 174.527 174.900 -0.525 0.000 1.364 129 G CA -0.802 43.958 45.100 -0.566 0.000 0.978 129 G HN 0.024 nan 8.290 nan 0.000 0.615 130 R N -0.575 119.747 120.500 -0.297 0.000 2.335 130 R HA 0.160 4.495 4.340 -0.009 0.000 0.210 130 R C 1.498 177.612 176.300 -0.310 0.000 0.892 130 R CA 1.006 56.934 56.100 -0.287 0.000 1.048 130 R CB 0.110 30.289 30.300 -0.202 0.000 1.067 130 R HN 0.854 nan 8.270 nan 0.000 0.524 131 T N -1.953 112.472 114.554 -0.216 0.000 2.860 131 T HA 0.080 4.425 4.350 -0.009 0.000 0.299 131 T C 1.236 175.812 174.700 -0.207 0.000 1.045 131 T CA -0.399 61.598 62.100 -0.172 0.000 1.071 131 T CB 0.668 69.507 68.868 -0.048 0.000 0.985 131 T HN 0.011 nan 8.240 nan 0.000 0.537 132 Y N 1.890 122.110 120.300 -0.133 0.000 2.102 132 Y HA -0.102 4.443 4.550 -0.009 0.000 0.280 132 Y C 2.814 178.599 175.900 -0.192 0.000 1.178 132 Y CA 2.317 60.331 58.100 -0.144 0.000 1.146 132 Y CB -1.059 37.340 38.460 -0.102 0.000 0.968 132 Y HN 0.919 nan 8.280 nan 0.000 0.504 133 G N -1.525 107.266 108.800 -0.015 0.000 2.421 133 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.216 133 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.216 133 G C 1.869 176.605 174.900 -0.273 0.000 1.171 133 G CA 1.241 46.261 45.100 -0.132 0.000 0.775 133 G HN 0.399 nan 8.290 nan 0.000 0.543 134 S N 0.292 115.876 115.700 -0.193 0.000 2.402 134 S HA -0.052 4.413 4.470 -0.009 0.000 0.229 134 S C 2.108 176.568 174.600 -0.234 0.000 1.021 134 S CA 0.849 58.930 58.200 -0.198 0.000 0.974 134 S CB -0.190 62.914 63.200 -0.161 0.000 0.800 134 S HN 0.225 nan 8.310 nan 0.000 0.484 135 L N 1.913 122.983 121.223 -0.255 0.000 2.093 135 L HA 0.010 4.345 4.340 -0.009 0.000 0.208 135 L C 2.092 178.859 176.870 -0.172 0.000 1.085 135 L CA 1.526 56.243 54.840 -0.206 0.000 0.755 135 L CB -0.844 41.048 42.059 -0.279 0.000 0.904 135 L HN 0.126 nan 8.230 nan 0.000 0.435 136 S N -0.337 115.139 115.700 -0.373 0.000 2.402 136 S HA -0.058 4.406 4.470 -0.009 0.000 0.229 136 S C 2.028 176.352 174.600 -0.460 0.000 1.021 136 S CA 0.954 58.814 58.200 -0.566 0.000 0.974 136 S CB -0.438 62.169 63.200 -0.990 0.000 0.800 136 S HN 0.635 nan 8.310 nan 0.000 0.484 137 A N 0.999 123.551 122.820 -0.446 0.000 2.016 137 A HA 0.092 4.407 4.320 -0.009 0.000 0.217 137 A C 1.248 179.069 177.584 0.395 0.000 1.162 137 A CA 0.650 52.732 52.037 0.075 0.000 0.662 137 A CB -0.573 18.418 19.000 -0.015 0.000 0.812 137 A HN 0.364 nan 8.150 nan 0.000 0.450 138 T N 1.409 116.086 114.554 0.205 0.000 2.784 138 T HA 0.343 4.687 4.350 -0.009 0.000 0.291 138 T C 0.937 175.648 174.700 0.018 0.000 0.942 138 T CA 0.503 62.669 62.100 0.109 0.000 1.161 138 T CB 0.899 69.734 68.868 -0.055 0.000 0.885 138 T HN 0.332 nan 8.240 nan 0.000 0.534 139 G N 3.768 112.483 108.800 -0.141 0.000 3.581 139 G HA2 0.222 4.176 3.960 -0.009 0.000 0.255 139 G HA3 0.222 4.176 3.960 -0.009 0.000 0.255 139 G C 0.080 174.734 174.900 -0.410 0.000 1.121 139 G CA -0.373 44.338 45.100 -0.649 0.000 1.739 139 G HN 0.696 nan 8.290 nan 0.000 0.646 140 Q N 0.046 119.629 119.800 -0.362 0.000 2.695 140 Q HA 0.152 4.487 4.340 -0.009 0.000 0.246 140 Q C -2.167 173.462 176.000 -0.618 0.000 0.961 140 Q CA -1.748 53.860 55.803 -0.325 0.000 0.708 140 Q CB 2.725 31.411 28.738 -0.087 0.000 1.282 140 Q HN 0.053 nan 8.270 nan 0.000 0.482 141 P HA -0.307 nan 4.420 nan 0.000 0.218 141 P C 1.041 178.134 177.300 -0.346 0.000 1.147 141 P CA 1.548 64.384 63.100 -0.439 0.000 0.827 141 P CB 0.197 31.822 31.700 -0.124 0.000 0.778 142 K N -1.531 118.635 120.400 -0.390 0.000 2.209 142 K HA -0.119 4.196 4.320 -0.009 0.000 0.204 142 K C 1.285 177.725 176.600 -0.267 0.000 1.048 142 K CA 1.467 57.539 56.287 -0.358 0.000 0.940 142 K CB -0.963 31.245 32.500 -0.488 0.000 0.729 142 K HN 0.081 nan 8.250 nan 0.000 0.451 143 F N 1.389 121.271 119.950 -0.113 0.000 2.710 143 F HA 0.122 4.644 4.527 -0.009 0.000 0.298 143 F C 1.580 177.530 175.800 0.251 0.000 1.137 143 F CA 0.401 58.434 58.000 0.054 0.000 1.444 143 F CB -0.270 38.753 39.000 0.039 0.000 1.111 143 F HN 0.145 nan 8.300 nan 0.000 0.580 144 H N -1.201 118.032 119.070 0.270 0.000 2.451 144 H HA 0.069 4.620 4.556 -0.009 0.000 0.294 144 H C 0.609 176.018 175.328 0.134 0.000 1.028 144 H CA -0.285 55.916 56.048 0.255 0.000 1.349 144 H CB 0.169 30.021 29.762 0.150 0.000 1.444 144 H HN -0.253 nan 8.280 nan 0.000 0.538 145 K N 1.486 121.943 120.400 0.096 0.000 2.441 145 K HA -0.085 4.230 4.320 -0.009 0.000 0.273 145 K C 1.126 177.474 176.600 -0.419 0.000 1.090 145 K CA 0.990 57.215 56.287 -0.103 0.000 1.158 145 K CB -0.218 32.219 32.500 -0.106 0.000 0.847 145 K HN 0.779 nan 8.250 nan 0.000 0.483 146 G N 2.370 110.976 108.800 -0.323 0.000 2.194 146 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.236 146 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.236 146 G C 0.356 175.032 174.900 -0.373 0.000 0.987 146 G CA -0.146 44.697 45.100 -0.429 0.000 0.635 146 G HN 0.445 nan 8.290 nan 0.000 0.520 147 F N 1.427 121.435 119.950 0.097 0.000 2.704 147 F HA 0.418 4.940 4.527 -0.009 0.000 0.304 147 F C 1.202 177.129 175.800 0.212 0.000 1.094 147 F CA -0.488 57.594 58.000 0.136 0.000 1.275 147 F CB 0.116 39.130 39.000 0.023 0.000 1.073 147 F HN 0.111 nan 8.300 nan 0.000 0.586 148 E N 2.578 122.937 120.200 0.264 0.000 2.422 148 E HA 0.106 4.451 4.350 -0.009 0.000 0.260 148 E C -1.943 174.750 176.600 0.153 0.000 1.108 148 E CA -1.178 55.340 56.400 0.197 0.000 0.943 148 E CB -0.403 29.371 29.700 0.123 0.000 0.961 148 E HN 0.007 nan 8.360 nan 0.000 0.443 149 P HA 0.118 nan 4.420 nan 0.000 0.279 149 P C -0.663 176.706 177.300 0.114 0.000 1.239 149 P CA -0.145 63.006 63.100 0.086 0.000 0.789 149 P CB 0.744 32.466 31.700 0.036 0.000 0.933 150 L N 1.459 122.748 121.223 0.110 0.000 2.642 150 L HA 0.339 4.673 4.340 -0.009 0.000 0.229 150 L C 0.630 177.533 176.870 0.056 0.000 1.179 150 L CA -1.411 53.506 54.840 0.129 0.000 0.834 150 L CB 0.024 42.075 42.059 -0.012 0.000 1.515 150 L HN 0.104 nan 8.230 nan 0.000 0.512 151 V N 0.821 120.760 119.914 0.042 0.000 2.572 151 V HA 0.098 4.213 4.120 -0.009 0.000 0.291 151 V C -2.003 174.183 176.094 0.153 0.000 1.039 151 V CA -1.010 61.327 62.300 0.061 0.000 1.055 151 V CB 0.378 32.263 31.823 0.104 0.000 0.969 151 V HN 0.566 nan 8.190 nan 0.000 0.482 152 P HA 0.392 nan 4.420 nan 0.000 0.272 152 P C 0.763 178.085 177.300 0.038 0.000 1.223 152 P CA 0.690 63.807 63.100 0.028 0.000 0.784 152 P CB 0.779 32.413 31.700 -0.110 0.000 0.923 153 G N -0.348 108.483 108.800 0.053 0.000 2.163 153 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.213 153 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.213 153 G C -0.400 174.385 174.900 -0.192 0.000 0.991 153 G CA -0.629 44.438 45.100 -0.056 0.000 0.653 153 G HN 0.335 nan 8.290 nan 0.000 0.518 154 F N 1.995 121.932 119.950 -0.023 0.000 2.458 154 F HA 0.721 5.243 4.527 -0.009 0.000 0.336 154 F C 0.692 176.259 175.800 -0.389 0.000 1.114 154 F CA -0.371 57.563 58.000 -0.110 0.000 0.987 154 F CB 2.278 41.249 39.000 -0.048 0.000 1.130 154 F HN 0.308 nan 8.300 nan 0.000 0.458 155 S N 1.581 117.067 115.700 -0.357 0.000 2.570 155 S HA 0.749 5.214 4.470 -0.009 0.000 0.286 155 S C -1.759 172.456 174.600 -0.642 0.000 1.099 155 S CA -0.847 57.030 58.200 -0.538 0.000 0.913 155 S CB 1.422 64.488 63.200 -0.223 0.000 1.085 155 S HN 0.360 nan 8.310 nan 0.000 0.480 156 Y N 0.788 121.129 120.300 0.068 0.000 2.328 156 Y HA 0.750 5.295 4.550 -0.009 0.000 0.333 156 Y C 0.626 176.523 175.900 -0.005 0.000 0.958 156 Y CA -0.762 57.358 58.100 0.033 0.000 1.167 156 Y CB 1.094 39.619 38.460 0.108 0.000 1.151 156 Y HN 1.067 nan 8.280 nan 0.000 0.470 157 A N 3.509 126.323 122.820 -0.010 0.000 2.274 157 A HA 0.749 5.064 4.320 -0.009 0.000 0.297 157 A C -0.487 177.269 177.584 0.286 0.000 1.191 157 A CA -1.008 51.054 52.037 0.043 0.000 0.889 157 A CB 0.746 19.680 19.000 -0.110 0.000 1.294 157 A HN 0.725 nan 8.150 nan 0.000 0.506 158 K N -0.055 120.547 120.400 0.337 0.000 2.244 158 K HA 0.449 4.764 4.320 -0.009 0.000 0.260 158 K C -1.130 175.575 176.600 0.175 0.000 0.951 158 K CA -0.660 55.791 56.287 0.274 0.000 0.826 158 K CB 1.742 34.309 32.500 0.112 0.000 1.108 158 K HN 0.477 nan 8.250 nan 0.000 0.433 159 L N 3.907 125.102 121.223 -0.047 0.000 2.525 159 L HA -0.048 4.287 4.340 -0.009 0.000 0.278 159 L C 0.199 176.561 176.870 -0.846 0.000 1.218 159 L CA 0.998 55.469 54.840 -0.616 0.000 0.878 159 L CB -0.177 41.629 42.059 -0.421 0.000 1.127 159 L HN 0.726 nan 8.230 nan 0.000 0.492 160 N N 1.620 119.189 118.700 -1.883 0.000 2.741 160 N HA -0.231 4.504 4.740 -0.009 0.000 0.251 160 N C -0.603 174.533 175.510 -0.623 0.000 1.112 160 N CA 1.264 53.519 53.050 -1.325 0.000 0.750 160 N CB -1.164 37.000 38.487 -0.539 0.000 1.119 160 N HN 0.714 nan 8.380 nan 0.000 0.561 161 D N 0.313 120.408 120.400 -0.507 0.000 2.404 161 D HA 0.281 4.916 4.640 -0.009 0.000 0.267 161 D C 0.949 177.400 176.300 0.251 0.000 1.194 161 D CA -0.614 53.372 54.000 -0.024 0.000 0.910 161 D CB 0.103 40.906 40.800 0.004 0.000 1.090 161 D HN -0.022 nan 8.370 nan 0.000 0.511 162 I N 2.165 122.965 120.570 0.382 0.000 2.454 162 I HA -0.171 3.993 4.170 -0.009 0.000 0.254 162 I C 1.432 177.634 176.117 0.142 0.000 1.156 162 I CA 1.306 62.796 61.300 0.318 0.000 1.433 162 I CB 0.195 38.331 38.000 0.227 0.000 1.082 162 I HN 0.287 nan 8.210 nan 0.000 0.432 163 D N -0.423 120.130 120.400 0.255 0.000 2.178 163 D HA -0.130 4.504 4.640 -0.009 0.000 0.202 163 D C 2.392 178.823 176.300 0.218 0.000 0.974 163 D CA 1.538 55.731 54.000 0.322 0.000 0.841 163 D CB -0.150 40.785 40.800 0.225 0.000 0.953 163 D HN 0.481 nan 8.370 nan 0.000 0.478 164 S N 0.169 115.968 115.700 0.165 0.000 2.423 164 S HA -0.091 4.374 4.470 -0.009 0.000 0.231 164 S C 2.177 176.835 174.600 0.096 0.000 1.014 164 S CA 0.617 58.896 58.200 0.131 0.000 0.965 164 S CB -0.437 62.847 63.200 0.141 0.000 0.785 164 S HN 0.059 nan 8.310 nan 0.000 0.495 165 V N 0.473 120.429 119.914 0.071 0.000 2.323 165 V HA -0.075 4.039 4.120 -0.009 0.000 0.244 165 V C 2.262 178.314 176.094 -0.071 0.000 1.041 165 V CA 1.486 63.761 62.300 -0.042 0.000 1.025 165 V CB -1.109 30.652 31.823 -0.104 0.000 0.656 165 V HN 0.435 nan 8.190 nan 0.000 0.451 166 Y N 1.146 121.480 120.300 0.057 0.000 2.181 166 Y HA -0.171 4.374 4.550 -0.009 0.000 0.288 166 Y C 2.408 178.312 175.900 0.007 0.000 1.146 166 Y CA 1.188 59.302 58.100 0.022 0.000 1.164 166 Y CB -0.645 37.831 38.460 0.027 0.000 0.982 166 Y HN 0.212 nan 8.280 nan 0.000 0.515 167 K N -0.125 120.379 120.400 0.174 0.000 2.442 167 K HA -0.079 4.236 4.320 -0.009 0.000 0.198 167 K C 1.283 177.910 176.600 0.046 0.000 1.044 167 K CA 1.048 57.392 56.287 0.095 0.000 0.948 167 K CB -0.163 32.388 32.500 0.084 0.000 0.762 167 K HN 0.367 nan 8.250 nan 0.000 0.472 168 L N 0.088 121.326 121.223 0.025 0.000 2.701 168 L HA 0.215 4.550 4.340 -0.009 0.000 0.238 168 L C 0.461 177.306 176.870 -0.041 0.000 1.106 168 L CA -0.302 54.526 54.840 -0.020 0.000 0.898 168 L CB 0.454 42.483 42.059 -0.050 0.000 1.188 168 L HN 0.090 nan 8.230 nan 0.000 0.508 169 L N 1.928 123.139 121.223 -0.020 0.000 2.290 169 L HA 0.254 4.589 4.340 -0.009 0.000 0.284 169 L C -0.653 176.192 176.870 -0.042 0.000 1.078 169 L CA -0.212 54.603 54.840 -0.041 0.000 0.815 169 L CB 0.724 42.771 42.059 -0.020 0.000 1.162 169 L HN 0.160 nan 8.230 nan 0.000 0.435 170 D N 1.812 122.158 120.400 -0.090 0.000 2.758 170 D HA 0.202 4.837 4.640 -0.009 0.000 0.279 170 D C 0.208 176.414 176.300 -0.157 0.000 1.111 170 D CA -0.592 53.346 54.000 -0.104 0.000 1.109 170 D CB 0.469 41.205 40.800 -0.106 0.000 1.428 170 D HN 0.425 nan 8.370 nan 0.000 0.586 171 E N -0.242 119.854 120.200 -0.173 0.000 2.482 171 E HA -0.128 4.217 4.350 -0.009 0.000 0.196 171 E C 0.374 176.788 176.600 -0.310 0.000 1.047 171 E CA 0.839 57.103 56.400 -0.226 0.000 0.869 171 E CB -0.312 29.273 29.700 -0.193 0.000 0.836 171 E HN 0.693 nan 8.360 nan 0.000 0.520 172 E N 0.825 120.845 120.200 -0.300 0.000 2.474 172 E HA 0.080 4.425 4.350 -0.009 0.000 0.195 172 E C -0.345 176.034 176.600 -0.369 0.000 1.039 172 E CA -0.046 56.128 56.400 -0.377 0.000 0.881 172 E CB 0.496 29.963 29.700 -0.389 0.000 0.970 172 E HN 0.066 nan 8.360 nan 0.000 0.486 173 T N 0.930 115.283 114.554 -0.335 0.000 2.779 173 T HA 0.196 4.541 4.350 -0.009 0.000 0.296 173 T C 0.974 175.412 174.700 -0.437 0.000 0.938 173 T CA -0.100 61.797 62.100 -0.339 0.000 1.119 173 T CB 1.435 70.159 68.868 -0.240 0.000 0.891 173 T HN 0.114 nan 8.240 nan 0.000 0.526 174 A N 3.324 125.836 122.820 -0.514 0.000 1.984 174 A HA 0.602 4.917 4.320 -0.009 0.000 0.214 174 A C 1.232 178.809 177.584 -0.012 0.000 1.173 174 A CA 0.703 52.527 52.037 -0.355 0.000 0.673 174 A CB -0.051 18.710 19.000 -0.398 0.000 0.830 174 A HN 0.960 nan 8.150 nan 0.000 0.453 175 G N -1.728 106.957 108.800 -0.191 0.000 2.506 175 G HA2 0.492 4.446 3.960 -0.009 0.000 0.292 175 G HA3 0.492 4.446 3.960 -0.009 0.000 0.292 175 G C -1.522 173.476 174.900 0.162 0.000 1.425 175 G CA -0.668 44.508 45.100 0.125 0.000 0.788 175 G HN 0.140 nan 8.290 nan 0.000 0.490 176 I N 0.616 121.285 120.570 0.165 0.000 2.433 176 I HA 0.461 4.626 4.170 -0.009 0.000 0.292 176 I C -0.486 175.742 176.117 0.184 0.000 1.001 176 I CA -0.752 60.633 61.300 0.140 0.000 1.119 176 I CB 1.980 40.037 38.000 0.095 0.000 1.289 176 I HN 0.211 nan 8.210 nan 0.000 0.438 177 I N 7.181 127.864 120.570 0.187 0.000 2.378 177 I HA 0.553 4.717 4.170 -0.009 0.000 0.291 177 I C -0.492 175.820 176.117 0.325 0.000 0.992 177 I CA -0.489 60.893 61.300 0.137 0.000 1.154 177 I CB 2.016 39.983 38.000 -0.056 0.000 1.315 177 I HN 0.485 nan 8.210 nan 0.000 0.448 178 I N 4.742 125.503 120.570 0.319 0.000 3.004 178 I HA 0.363 4.528 4.170 -0.009 0.000 0.305 178 I C -1.347 174.964 176.117 0.324 0.000 1.312 178 I CA -0.434 61.123 61.300 0.428 0.000 0.992 178 I CB 2.821 41.035 38.000 0.357 0.000 1.282 178 I HN 0.578 nan 8.210 nan 0.000 0.449 179 E N 3.881 124.252 120.200 0.285 0.000 2.151 179 E HA 0.269 4.614 4.350 -0.009 0.000 0.275 179 E C 0.475 177.155 176.600 0.134 0.000 0.936 179 E CA -0.610 55.920 56.400 0.216 0.000 0.777 179 E CB 2.412 32.221 29.700 0.182 0.000 1.108 179 E HN 0.439 nan 8.360 nan 0.000 0.401 180 V N 3.409 123.416 119.914 0.154 0.000 2.392 180 V HA -0.171 3.943 4.120 -0.009 0.000 0.249 180 V C 0.818 176.972 176.094 0.100 0.000 1.059 180 V CA 1.515 63.894 62.300 0.132 0.000 1.051 180 V CB -0.319 31.664 31.823 0.266 0.000 0.658 180 V HN 0.621 nan 8.190 nan 0.000 0.455 181 I N -0.197 120.442 120.570 0.115 0.000 2.512 181 I HA 0.281 4.446 4.170 -0.009 0.000 0.287 181 I C -0.549 175.610 176.117 0.070 0.000 1.069 181 I CA -0.361 60.987 61.300 0.079 0.000 1.056 181 I CB 1.984 40.037 38.000 0.089 0.000 1.229 181 I HN 0.124 nan 8.210 nan 0.000 0.429 182 Q N 4.531 124.357 119.800 0.042 0.000 2.369 182 Q HA 0.210 4.545 4.340 -0.009 0.000 0.247 182 Q C 1.118 177.136 176.000 0.030 0.000 1.083 182 Q CA -0.166 55.663 55.803 0.045 0.000 0.905 182 Q CB 1.567 30.325 28.738 0.033 0.000 1.305 182 Q HN 0.933 nan 8.270 nan 0.000 0.465 183 G N 2.349 111.171 108.800 0.037 0.000 2.505 183 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.214 183 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.214 183 G C 1.163 176.050 174.900 -0.022 0.000 1.237 183 G CA 0.227 45.332 45.100 0.010 0.000 0.802 183 G HN 0.590 nan 8.290 nan 0.000 0.549 184 E N 1.253 121.430 120.200 -0.037 0.000 2.160 184 E HA -0.102 4.243 4.350 -0.009 0.000 0.195 184 E C 2.531 179.109 176.600 -0.036 0.000 0.991 184 E CA 1.241 57.581 56.400 -0.099 0.000 0.810 184 E CB -0.703 28.840 29.700 -0.262 0.000 0.742 184 E HN 0.308 nan 8.360 nan 0.000 0.466 185 G N -0.606 108.200 108.800 0.011 0.000 2.776 185 G HA2 0.081 4.036 3.960 -0.009 0.000 0.209 185 G HA3 0.081 4.036 3.960 -0.009 0.000 0.209 185 G C 0.935 175.831 174.900 -0.007 0.000 1.145 185 G CA 0.539 45.651 45.100 0.020 0.000 0.791 185 G HN 0.473 nan 8.290 nan 0.000 0.530 186 G N -1.212 107.574 108.800 -0.023 0.000 2.147 186 G HA2 -0.004 3.951 3.960 -0.009 0.000 0.128 186 G HA3 -0.004 3.951 3.960 -0.009 0.000 0.128 186 G C 0.460 175.339 174.900 -0.035 0.000 1.026 186 G CA -0.128 44.951 45.100 -0.036 0.000 0.693 186 G HN 1.224 nan 8.290 nan 0.000 0.499 187 V N -0.328 119.571 119.914 -0.026 0.000 5.949 187 V HA -0.233 3.881 4.120 -0.009 0.000 0.287 187 V C 0.370 176.456 176.094 -0.013 0.000 0.603 187 V CA 1.036 63.327 62.300 -0.015 0.000 0.608 187 V CB -1.915 29.892 31.823 -0.025 0.000 0.259 187 V HN 0.762 nan 8.190 nan 0.000 0.742 188 N N 2.396 121.088 118.700 -0.012 0.000 2.444 188 N HA 0.383 5.118 4.740 -0.009 0.000 0.271 188 N C 0.085 175.581 175.510 -0.023 0.000 1.069 188 N CA -0.146 52.889 53.050 -0.025 0.000 0.965 188 N CB 1.262 39.728 38.487 -0.035 0.000 1.092 188 N HN 0.695 nan 8.380 nan 0.000 0.476 189 E N 0.715 120.900 120.200 -0.025 0.000 2.174 189 E HA 0.426 4.771 4.350 -0.009 0.000 0.282 189 E C -0.399 176.167 176.600 -0.057 0.000 0.992 189 E CA -0.743 55.651 56.400 -0.010 0.000 0.803 189 E CB 1.255 30.967 29.700 0.021 0.000 1.090 189 E HN 0.550 nan 8.360 nan 0.000 0.396 190 A N 2.845 125.622 122.820 -0.073 0.000 2.362 190 A HA 0.258 4.573 4.320 -0.009 0.000 0.276 190 A C 0.419 177.929 177.584 -0.123 0.000 1.153 190 A CA -0.565 51.403 52.037 -0.115 0.000 0.813 190 A CB 0.291 19.234 19.000 -0.094 0.000 1.081 190 A HN 0.654 nan 8.150 nan 0.000 0.507 191 S N 1.520 117.186 115.700 -0.057 0.000 2.584 191 S HA 0.075 4.539 4.470 -0.009 0.000 0.270 191 S C 0.906 175.462 174.600 -0.074 0.000 1.346 191 S CA 0.449 58.645 58.200 -0.007 0.000 1.018 191 S CB 0.869 64.091 63.200 0.036 0.000 0.899 191 S HN 0.827 nan 8.310 nan 0.000 0.542 192 E N 0.671 120.908 120.200 0.062 0.000 2.106 192 E HA -0.221 4.123 4.350 -0.009 0.000 0.192 192 E C 1.398 178.029 176.600 0.053 0.000 0.984 192 E CA 1.513 57.985 56.400 0.120 0.000 0.806 192 E CB -0.268 29.657 29.700 0.375 0.000 0.750 192 E HN 0.885 nan 8.360 nan 0.000 0.458 193 D N -0.463 119.984 120.400 0.078 0.000 2.097 193 D HA -0.212 4.422 4.640 -0.009 0.000 0.195 193 D C 1.743 178.081 176.300 0.064 0.000 0.989 193 D CA 1.197 55.241 54.000 0.073 0.000 0.827 193 D CB -0.301 40.551 40.800 0.086 0.000 0.966 193 D HN 0.232 nan 8.370 nan 0.000 0.456 194 F N 0.852 120.756 119.950 -0.077 0.000 2.095 194 F HA -0.085 4.437 4.527 -0.009 0.000 0.298 194 F C 1.986 177.708 175.800 -0.130 0.000 1.104 194 F CA 1.334 59.274 58.000 -0.100 0.000 1.232 194 F CB -0.441 38.477 39.000 -0.136 0.000 0.987 194 F HN 0.017 nan 8.300 nan 0.000 0.475 195 L N -0.762 120.303 121.223 -0.263 0.000 2.131 195 L HA -0.220 4.115 4.340 -0.009 0.000 0.210 195 L C 2.746 179.456 176.870 -0.266 0.000 1.092 195 L CA 1.430 56.046 54.840 -0.374 0.000 0.759 195 L CB -1.028 40.765 42.059 -0.443 0.000 0.903 195 L HN 0.273 nan 8.230 nan 0.000 0.435 196 S N 0.246 115.852 115.700 -0.155 0.000 2.348 196 S HA -0.201 4.263 4.470 -0.009 0.000 0.221 196 S C 2.018 176.548 174.600 -0.117 0.000 1.033 196 S CA 1.402 59.550 58.200 -0.087 0.000 1.010 196 S CB 0.004 63.194 63.200 -0.017 0.000 0.891 196 S HN 0.340 nan 8.310 nan 0.000 0.442 197 K N 0.257 120.577 120.400 -0.134 0.000 2.097 197 K HA -0.045 4.270 4.320 -0.009 0.000 0.206 197 K C 2.086 178.562 176.600 -0.206 0.000 1.049 197 K CA 1.250 57.466 56.287 -0.119 0.000 0.933 197 K CB -0.387 32.071 32.500 -0.070 0.000 0.717 197 K HN 0.289 nan 8.250 nan 0.000 0.442 198 L N 1.636 122.628 121.223 -0.384 0.000 2.046 198 L HA -0.212 4.123 4.340 -0.009 0.000 0.208 198 L C 2.463 179.205 176.870 -0.214 0.000 1.077 198 L CA 1.760 56.368 54.840 -0.387 0.000 0.747 198 L CB -0.479 41.231 42.059 -0.582 0.000 0.896 198 L HN 0.113 nan 8.230 nan 0.000 0.432 199 Q N -0.104 119.581 119.800 -0.192 0.000 2.084 199 Q HA -0.260 4.074 4.340 -0.009 0.000 0.202 199 Q C 2.197 178.138 176.000 -0.098 0.000 0.978 199 Q CA 2.180 57.899 55.803 -0.140 0.000 0.844 199 Q CB -0.328 28.324 28.738 -0.143 0.000 0.898 199 Q HN 0.659 nan 8.270 nan 0.000 0.426 200 E N -0.271 119.879 120.200 -0.083 0.000 2.058 200 E HA -0.204 4.141 4.350 -0.009 0.000 0.194 200 E C 1.965 178.556 176.600 -0.015 0.000 0.997 200 E CA 1.511 57.888 56.400 -0.037 0.000 0.801 200 E CB -0.269 29.421 29.700 -0.015 0.000 0.746 200 E HN 0.536 nan 8.360 nan 0.000 0.450 201 I N 0.813 121.368 120.570 -0.026 0.000 2.151 201 I HA -0.383 3.782 4.170 -0.009 0.000 0.243 201 I C 2.702 178.818 176.117 -0.003 0.000 1.080 201 I CA 1.061 62.361 61.300 0.001 0.000 1.339 201 I CB -0.414 37.535 38.000 -0.084 0.000 1.039 201 I HN 0.371 nan 8.210 nan 0.000 0.409 202 C N 0.560 119.845 119.300 -0.025 0.000 2.413 202 C HA -0.195 4.259 4.460 -0.009 0.000 0.276 202 C C 2.885 177.893 174.990 0.030 0.000 1.236 202 C CA 1.122 60.143 59.018 0.004 0.000 1.735 202 C CB -0.970 26.766 27.740 -0.005 0.000 2.031 202 C HN 0.477 nan 8.230 nan 0.000 0.474 203 K N 0.842 121.248 120.400 0.011 0.000 2.057 203 K HA -0.158 4.157 4.320 -0.009 0.000 0.206 203 K C 1.875 178.497 176.600 0.036 0.000 1.050 203 K CA 1.528 57.830 56.287 0.026 0.000 0.935 203 K CB -0.143 32.358 32.500 0.002 0.000 0.715 203 K HN 0.562 nan 8.250 nan 0.000 0.439 204 E N -0.117 120.100 120.200 0.028 0.000 2.086 204 E HA -0.061 4.284 4.350 -0.009 0.000 0.190 204 E C 1.708 178.323 176.600 0.025 0.000 0.975 204 E CA 0.562 56.979 56.400 0.028 0.000 0.813 204 E CB 0.268 29.987 29.700 0.031 0.000 0.768 204 E HN 0.094 nan 8.360 nan 0.000 0.457 205 K N 0.866 121.281 120.400 0.025 0.000 2.459 205 K HA -0.043 4.271 4.320 -0.009 0.000 0.193 205 K C -0.232 176.357 176.600 -0.017 0.000 1.030 205 K CA 0.349 56.637 56.287 0.000 0.000 1.026 205 K CB 0.009 32.511 32.500 0.002 0.000 0.809 205 K HN 0.041 nan 8.250 nan 0.000 0.504 206 D N 0.085 120.507 120.400 0.037 0.000 2.718 206 D HA -0.142 4.493 4.640 -0.009 0.000 0.242 206 D C -1.404 174.973 176.300 0.127 0.000 1.123 206 D CA 0.284 54.348 54.000 0.107 0.000 0.690 206 D CB -0.921 39.922 40.800 0.073 0.000 1.059 206 D HN -0.161 nan 8.370 nan 0.000 0.429 207 V N 1.368 121.363 119.914 0.136 0.000 2.604 207 V HA 0.447 4.562 4.120 -0.009 0.000 0.305 207 V C 0.850 177.082 176.094 0.230 0.000 1.043 207 V CA -0.992 61.406 62.300 0.164 0.000 0.888 207 V CB 1.963 33.799 31.823 0.022 0.000 0.995 207 V HN 0.185 nan 8.190 nan 0.000 0.429 208 L N 4.407 125.826 121.223 0.326 0.000 2.453 208 L HA 0.261 4.596 4.340 -0.009 0.000 0.272 208 L C -0.312 176.632 176.870 0.123 0.000 1.182 208 L CA -0.172 54.782 54.840 0.189 0.000 0.858 208 L CB 0.579 42.735 42.059 0.162 0.000 1.120 208 L HN 0.438 nan 8.230 nan 0.000 0.474 209 L N 5.612 126.874 121.223 0.065 0.000 2.265 209 L HA 0.495 4.830 4.340 -0.009 0.000 0.289 209 L C -0.492 176.404 176.870 0.045 0.000 1.033 209 L CA 0.191 55.058 54.840 0.045 0.000 0.814 209 L CB 0.816 42.866 42.059 -0.014 0.000 1.203 209 L HN 0.334 nan 8.230 nan 0.000 0.423 210 I N 6.747 127.358 120.570 0.070 0.000 2.382 210 I HA 0.385 4.550 4.170 -0.009 0.000 0.285 210 I C -0.507 175.647 176.117 0.062 0.000 1.007 210 I CA -0.324 61.005 61.300 0.048 0.000 1.142 210 I CB 1.308 39.330 38.000 0.036 0.000 1.289 210 I HN 0.478 nan 8.210 nan 0.000 0.453 211 I N 5.003 125.612 120.570 0.065 0.000 2.336 211 I HA 0.200 4.364 4.170 -0.009 0.000 0.292 211 I C -0.124 176.070 176.117 0.128 0.000 0.991 211 I CA -0.486 60.883 61.300 0.115 0.000 1.227 211 I CB 1.385 39.464 38.000 0.132 0.000 1.366 211 I HN 0.506 nan 8.210 nan 0.000 0.466 212 D N 7.230 127.732 120.400 0.168 0.000 2.393 212 D HA 0.065 4.700 4.640 -0.009 0.000 0.232 212 D C 0.262 176.684 176.300 0.204 0.000 1.192 212 D CA 0.154 54.268 54.000 0.190 0.000 0.882 212 D CB 0.794 41.788 40.800 0.324 0.000 1.038 212 D HN 0.487 nan 8.370 nan 0.000 0.499 213 E N 2.927 123.236 120.200 0.181 0.000 2.496 213 E HA 0.045 4.390 4.350 -0.009 0.000 0.200 213 E C 1.612 178.306 176.600 0.157 0.000 1.016 213 E CA -0.133 56.383 56.400 0.193 0.000 0.962 213 E CB 0.979 30.823 29.700 0.241 0.000 1.071 213 E HN 0.345 nan 8.360 nan 0.000 0.457 214 V N 0.959 120.961 119.914 0.147 0.000 2.332 214 V HA -0.317 3.798 4.120 -0.009 0.000 0.248 214 V C 2.440 178.594 176.094 0.101 0.000 1.055 214 V CA 2.351 64.725 62.300 0.123 0.000 1.038 214 V CB -0.219 31.685 31.823 0.135 0.000 0.651 214 V HN 0.289 nan 8.190 nan 0.000 0.450 215 Q N 0.043 119.909 119.800 0.110 0.000 2.226 215 Q HA -0.098 4.237 4.340 -0.009 0.000 0.199 215 Q C 2.157 178.201 176.000 0.073 0.000 0.945 215 Q CA 1.659 57.511 55.803 0.081 0.000 0.861 215 Q CB -0.113 28.675 28.738 0.085 0.000 0.953 215 Q HN 0.710 nan 8.270 nan 0.000 0.490 216 T N -2.549 112.068 114.554 0.105 0.000 3.067 216 T HA 0.243 4.588 4.350 -0.009 0.000 0.261 216 T C 1.017 175.772 174.700 0.092 0.000 1.110 216 T CA 0.160 62.326 62.100 0.111 0.000 1.113 216 T CB -0.250 68.716 68.868 0.164 0.000 0.917 216 T HN 0.277 nan 8.240 nan 0.000 0.499 217 G N 1.878 110.736 108.800 0.097 0.000 2.634 217 G HA2 0.440 4.395 3.960 -0.009 0.000 0.255 217 G HA3 0.440 4.395 3.960 -0.009 0.000 0.255 217 G C 0.188 175.007 174.900 -0.134 0.000 1.205 217 G CA -0.601 44.538 45.100 0.065 0.000 0.884 217 G HN 0.503 nan 8.290 nan 0.000 0.549 218 I N -0.455 119.866 120.570 -0.414 0.000 6.673 218 I HA -0.263 3.902 4.170 -0.009 0.000 0.126 218 I C 1.624 177.419 176.117 -0.537 0.000 1.823 218 I CA 1.297 62.136 61.300 -0.767 0.000 2.064 218 I CB -2.222 35.520 38.000 -0.430 0.000 3.515 218 I HN 1.891 nan 8.210 nan 0.000 0.178 219 G N 1.319 109.832 108.800 -0.478 0.000 2.234 219 G HA2 -0.456 3.498 3.960 -0.009 0.000 0.260 219 G HA3 -0.456 3.498 3.960 -0.009 0.000 0.260 219 G C 1.118 175.958 174.900 -0.100 0.000 0.987 219 G CA 0.984 45.947 45.100 -0.229 0.000 0.625 219 G HN 0.639 nan 8.290 nan 0.000 0.532 220 R N 1.418 121.867 120.500 -0.086 0.000 2.133 220 R HA -0.110 4.225 4.340 -0.009 0.000 0.247 220 R C 2.608 178.930 176.300 0.035 0.000 1.151 220 R CA 3.093 59.181 56.100 -0.021 0.000 0.971 220 R CB -0.991 29.305 30.300 -0.007 0.000 0.866 220 R HN 0.855 nan 8.270 nan 0.000 0.447 221 T N -4.475 110.125 114.554 0.076 0.000 3.105 221 T HA 0.374 4.719 4.350 -0.009 0.000 0.253 221 T C 1.180 176.015 174.700 0.226 0.000 1.047 221 T CA 0.308 62.498 62.100 0.149 0.000 0.944 221 T CB 0.582 69.578 68.868 0.213 0.000 1.016 221 T HN 0.423 nan 8.240 nan 0.000 0.544 222 G N 0.540 109.418 108.800 0.131 0.000 2.278 222 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.210 222 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.210 222 G C -0.247 174.669 174.900 0.028 0.000 1.000 222 G CA -0.240 44.930 45.100 0.116 0.000 0.635 222 G HN 0.555 nan 8.290 nan 0.000 0.495 223 E N -0.851 119.320 120.200 -0.049 0.000 2.277 223 E HA 0.634 4.979 4.350 -0.009 0.000 0.266 223 E C 0.457 176.999 176.600 -0.097 0.000 0.901 223 E CA -1.077 55.226 56.400 -0.161 0.000 0.782 223 E CB 1.473 30.890 29.700 -0.471 0.000 1.228 223 E HN -0.007 nan 8.360 nan 0.000 0.424 224 F N 1.294 121.110 119.950 -0.222 0.000 2.065 224 F HA -0.209 4.312 4.527 -0.010 0.000 0.298 224 F C 0.248 175.817 175.800 -0.385 0.000 1.112 224 F CA 1.706 59.483 58.000 -0.372 0.000 1.212 224 F CB 0.163 38.843 39.000 -0.533 0.000 0.975 224 F HN 0.355 nan 8.300 nan 0.000 0.476 225 Y N -1.151 119.160 120.300 0.018 0.000 2.364 225 Y HA 0.523 5.068 4.550 -0.007 0.000 0.340 225 Y C 0.943 176.749 175.900 -0.157 0.000 0.975 225 Y CA -1.368 56.687 58.100 -0.075 0.000 1.089 225 Y CB 1.059 39.435 38.460 -0.140 0.000 1.192 225 Y HN 0.008 nan 8.280 nan 0.000 0.454 226 A N 2.899 125.834 122.820 0.192 0.000 1.978 226 A HA -0.246 4.069 4.320 -0.009 0.000 0.220 226 A C 1.744 179.522 177.584 0.323 0.000 1.170 226 A CA 1.883 54.083 52.037 0.272 0.000 0.636 226 A CB -1.202 17.993 19.000 0.324 0.000 0.810 226 A HN 0.922 nan 8.150 nan 0.000 0.448 227 Y N 0.026 120.527 120.300 0.335 0.000 2.483 227 Y HA -0.108 4.437 4.550 -0.008 0.000 0.291 227 Y C 1.838 177.891 175.900 0.256 0.000 1.143 227 Y CA 1.279 59.569 58.100 0.317 0.000 1.289 227 Y CB -0.939 37.648 38.460 0.211 0.000 0.983 227 Y HN 0.432 nan 8.280 nan 0.000 0.556 228 Q N -0.312 119.341 119.800 -0.244 0.000 2.364 228 Q HA -0.148 4.186 4.340 -0.009 0.000 0.207 228 Q C 1.565 177.485 176.000 -0.133 0.000 0.970 228 Q CA 1.029 56.712 55.803 -0.200 0.000 0.888 228 Q CB -0.314 28.236 28.738 -0.314 0.000 0.951 228 Q HN 0.687 nan 8.270 nan 0.000 0.469 229 H N -1.063 117.923 119.070 -0.139 0.000 2.491 229 H HA -0.073 4.477 4.556 -0.009 0.000 0.290 229 H C 0.554 175.502 175.328 -0.632 0.000 1.050 229 H CA 0.987 56.772 56.048 -0.439 0.000 1.309 229 H CB 0.240 29.584 29.762 -0.698 0.000 1.392 229 H HN 0.279 nan 8.280 nan 0.000 0.554 230 F N -0.299 119.755 119.950 0.172 0.000 2.698 230 F HA 0.219 4.741 4.527 -0.008 0.000 0.304 230 F C 0.519 176.360 175.800 0.069 0.000 1.108 230 F CA -0.578 57.488 58.000 0.109 0.000 1.263 230 F CB 0.142 39.203 39.000 0.102 0.000 1.013 230 F HN -0.132 nan 8.300 nan 0.000 0.532 231 N N 1.742 120.548 118.700 0.177 0.000 2.716 231 N HA -0.204 4.530 4.740 -0.009 0.000 0.250 231 N C -0.234 175.308 175.510 0.053 0.000 1.033 231 N CA 0.564 53.679 53.050 0.109 0.000 0.727 231 N CB -1.274 37.245 38.487 0.053 0.000 0.950 231 N HN 0.371 nan 8.380 nan 0.000 0.541 232 L N 0.096 121.402 121.223 0.137 0.000 2.466 232 L HA 0.184 4.519 4.340 -0.009 0.000 0.257 232 L C 1.141 177.687 176.870 -0.540 0.000 1.189 232 L CA 0.132 54.910 54.840 -0.103 0.000 0.813 232 L CB 0.477 42.536 42.059 0.002 0.000 1.118 232 L HN -0.029 nan 8.230 nan 0.000 0.471 233 K N 1.985 121.874 120.400 -0.852 0.000 2.954 233 K HA 0.283 4.597 4.320 -0.009 0.000 0.171 233 K C -2.482 173.538 176.600 -0.966 0.000 1.079 233 K CA -1.442 53.770 56.287 -1.791 0.000 0.908 233 K CB 0.798 32.121 32.500 -1.962 0.000 1.142 233 K HN 0.288 nan 8.250 nan 0.000 0.613 234 P HA -0.014 nan 4.420 nan 0.000 0.269 234 P C -0.358 177.101 177.300 0.265 0.000 1.209 234 P CA 0.141 63.165 63.100 -0.126 0.000 0.776 234 P CB 1.133 32.722 31.700 -0.185 0.000 0.876 235 D N 0.393 120.885 120.400 0.152 0.000 2.213 235 D HA 0.047 4.682 4.640 -0.009 0.000 0.205 235 D C 0.416 176.764 176.300 0.079 0.000 0.961 235 D CA 1.195 55.275 54.000 0.132 0.000 0.853 235 D CB 0.449 41.230 40.800 -0.032 0.000 0.967 235 D HN 0.159 nan 8.370 nan 0.000 0.496 236 V N 1.477 121.421 119.914 0.050 0.000 2.932 236 V HA 0.389 4.504 4.120 -0.009 0.000 0.307 236 V C -0.395 175.697 176.094 -0.004 0.000 1.147 236 V CA -1.039 61.239 62.300 -0.037 0.000 0.951 236 V CB 2.806 34.562 31.823 -0.111 0.000 1.031 236 V HN 0.010 nan 8.190 nan 0.000 0.426 237 I N 0.741 121.279 120.570 -0.053 0.000 2.828 237 I HA 1.045 5.210 4.170 -0.009 0.000 0.302 237 I C -0.308 175.793 176.117 -0.026 0.000 1.101 237 I CA -0.922 60.376 61.300 -0.004 0.000 1.031 237 I CB 2.361 40.380 38.000 0.032 0.000 1.231 237 I HN 0.690 nan 8.210 nan 0.000 0.427 238 A N 6.030 128.869 122.820 0.031 0.000 2.330 238 A HA 0.918 5.232 4.320 -0.009 0.000 0.327 238 A C -0.912 176.723 177.584 0.085 0.000 1.155 238 A CA -0.624 51.441 52.037 0.047 0.000 0.803 238 A CB 1.220 20.254 19.000 0.057 0.000 1.208 238 A HN 0.753 nan 8.150 nan 0.000 0.477 239 L N 0.907 122.182 121.223 0.088 0.000 2.350 239 L HA 0.917 5.252 4.340 -0.009 0.000 0.260 239 L C 0.342 177.277 176.870 0.108 0.000 1.015 239 L CA -0.287 54.621 54.840 0.113 0.000 0.821 239 L CB 2.210 44.353 42.059 0.139 0.000 1.370 239 L HN 1.074 nan 8.230 nan 0.000 0.416 240 A N 0.596 123.475 122.820 0.097 0.000 4.999 240 A HA 0.431 4.745 4.320 -0.009 0.000 0.234 240 A C -0.189 177.430 177.584 0.057 0.000 0.948 240 A CA -0.054 52.035 52.037 0.086 0.000 0.605 240 A CB 0.221 19.277 19.000 0.093 0.000 1.908 240 A HN 0.609 nan 8.150 nan 0.000 0.935 241 K N -1.765 118.663 120.400 0.048 0.000 2.158 241 K HA -0.339 3.976 4.320 -0.009 0.000 0.151 241 K C 1.490 178.086 176.600 -0.007 0.000 0.850 241 K CA 2.200 58.499 56.287 0.020 0.000 0.360 241 K CB -1.631 30.882 32.500 0.022 0.000 0.730 241 K HN 1.649 nan 8.250 nan 0.000 0.797 242 G N 1.125 109.909 108.800 -0.028 0.000 2.516 242 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.221 242 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.221 242 G C 1.292 176.152 174.900 -0.067 0.000 1.107 242 G CA 1.255 46.316 45.100 -0.065 0.000 0.747 242 G HN 0.323 nan 8.290 nan 0.000 0.567 243 L N 1.238 122.442 121.223 -0.030 0.000 2.127 243 L HA 0.113 4.448 4.340 -0.009 0.000 0.211 243 L C 2.430 179.300 176.870 0.001 0.000 1.089 243 L CA 2.239 57.076 54.840 -0.005 0.000 0.757 243 L CB -0.594 41.501 42.059 0.060 0.000 0.899 243 L HN 0.100 nan 8.230 nan 0.000 0.434 244 G N -2.258 106.538 108.800 -0.006 0.000 3.088 244 G HA2 0.277 4.232 3.960 -0.009 0.000 0.217 244 G HA3 0.277 4.232 3.960 -0.009 0.000 0.217 244 G C 1.152 176.027 174.900 -0.041 0.000 1.159 244 G CA 0.246 45.337 45.100 -0.015 0.000 0.760 244 G HN 0.779 nan 8.290 nan 0.000 0.550 245 G N -0.630 108.130 108.800 -0.066 0.000 2.212 245 G HA2 0.127 4.082 3.960 -0.009 0.000 0.267 245 G HA3 0.127 4.082 3.960 -0.009 0.000 0.267 245 G C 1.164 176.011 174.900 -0.088 0.000 1.002 245 G CA 1.382 46.422 45.100 -0.100 0.000 0.729 245 G HN 1.808 nan 8.290 nan 0.000 0.517 246 G N -3.196 105.567 108.800 -0.062 0.000 2.705 246 G HA2 0.089 4.043 3.960 -0.009 0.000 0.193 246 G HA3 0.089 4.043 3.960 -0.009 0.000 0.193 246 G C 0.240 175.124 174.900 -0.028 0.000 1.015 246 G CA 0.217 45.290 45.100 -0.044 0.000 0.743 246 G HN 1.400 nan 8.290 nan 0.000 0.476 247 V N 3.136 123.031 119.914 -0.030 0.000 2.498 247 V HA 0.463 4.578 4.120 -0.009 0.000 0.279 247 V C -1.772 174.307 176.094 -0.025 0.000 1.048 247 V CA -1.299 60.981 62.300 -0.033 0.000 0.967 247 V CB 1.291 33.090 31.823 -0.041 0.000 0.988 247 V HN 0.147 nan 8.190 nan 0.000 0.473 248 P HA 0.364 nan 4.420 nan 0.000 0.267 248 P C -0.523 176.784 177.300 0.010 0.000 1.209 248 P CA 0.419 63.514 63.100 -0.007 0.000 0.763 248 P CB 0.467 32.153 31.700 -0.023 0.000 0.816 249 I N 1.651 122.246 120.570 0.042 0.000 2.882 249 I HA 0.706 4.871 4.170 -0.009 0.000 0.298 249 I C -1.030 175.153 176.117 0.111 0.000 1.462 249 I CA -0.430 60.916 61.300 0.077 0.000 1.000 249 I CB 2.081 40.122 38.000 0.068 0.000 1.340 249 I HN 0.540 nan 8.210 nan 0.000 0.462 250 G N 3.681 112.573 108.800 0.155 0.000 2.684 250 G HA2 0.943 4.898 3.960 -0.009 0.000 0.290 250 G HA3 0.943 4.898 3.960 -0.009 0.000 0.290 250 G C -2.024 172.975 174.900 0.165 0.000 1.425 250 G CA -0.137 45.052 45.100 0.149 0.000 0.822 250 G HN 1.163 nan 8.290 nan 0.000 0.482 251 A N -0.589 122.296 122.820 0.110 0.000 2.583 251 A HA 0.710 5.025 4.320 -0.009 0.000 0.292 251 A C -1.192 176.401 177.584 0.016 0.000 1.045 251 A CA -0.247 51.795 52.037 0.008 0.000 0.672 251 A CB 0.693 19.619 19.000 -0.124 0.000 1.283 251 A HN 1.986 nan 8.150 nan 0.000 0.419 252 I N -0.904 119.662 120.570 -0.005 0.000 2.569 252 I HA 0.868 5.033 4.170 -0.009 0.000 0.296 252 I C -1.057 174.964 176.117 -0.160 0.000 1.028 252 I CA -0.996 60.277 61.300 -0.045 0.000 1.082 252 I CB 1.973 39.964 38.000 -0.016 0.000 1.264 252 I HN 0.700 nan 8.210 nan 0.000 0.429 253 L N 5.394 126.465 121.223 -0.255 0.000 2.356 253 L HA 0.917 5.252 4.340 -0.009 0.000 0.277 253 L C -0.771 175.804 176.870 -0.492 0.000 0.996 253 L CA -0.358 54.226 54.840 -0.427 0.000 0.822 253 L CB 1.566 43.268 42.059 -0.596 0.000 1.256 253 L HN 0.980 nan 8.230 nan 0.000 0.413 254 A N 5.068 127.632 122.820 -0.426 0.000 2.414 254 A HA 0.648 4.962 4.320 -0.009 0.000 0.306 254 A C -0.762 176.672 177.584 -0.250 0.000 1.054 254 A CA -0.868 50.981 52.037 -0.313 0.000 0.724 254 A CB 1.411 20.239 19.000 -0.287 0.000 1.267 254 A HN 0.863 nan 8.150 nan 0.000 0.418 255 R N 1.900 122.344 120.500 -0.094 0.000 2.734 255 R HA 0.116 4.451 4.340 -0.009 0.000 0.266 255 R C -0.007 176.215 176.300 -0.130 0.000 1.044 255 R CA -0.205 55.850 56.100 -0.074 0.000 1.128 255 R CB 0.583 30.841 30.300 -0.071 0.000 1.010 255 R HN 0.691 nan 8.270 nan 0.000 0.461 256 E N 1.769 121.899 120.200 -0.116 0.000 2.149 256 E HA -0.351 3.993 4.350 -0.009 0.000 0.215 256 E C 1.556 178.111 176.600 -0.076 0.000 1.055 256 E CA 2.449 58.795 56.400 -0.090 0.000 0.870 256 E CB -0.231 29.424 29.700 -0.074 0.000 0.764 256 E HN 0.855 nan 8.360 nan 0.000 0.463 257 E N 0.351 120.509 120.200 -0.070 0.000 2.110 257 E HA -0.145 4.199 4.350 -0.009 0.000 0.193 257 E C 2.150 178.724 176.600 -0.042 0.000 0.988 257 E CA 1.304 57.688 56.400 -0.026 0.000 0.804 257 E CB 0.194 29.897 29.700 0.005 0.000 0.745 257 E HN 0.066 nan 8.360 nan 0.000 0.458 258 V N 1.057 120.833 119.914 -0.230 0.000 2.407 258 V HA -0.144 3.971 4.120 -0.009 0.000 0.245 258 V C 2.474 178.435 176.094 -0.222 0.000 1.041 258 V CA 1.458 63.501 62.300 -0.429 0.000 1.040 258 V CB -0.659 30.777 31.823 -0.645 0.000 0.671 258 V HN 0.415 nan 8.190 nan 0.000 0.455 259 A N -0.415 122.289 122.820 -0.194 0.000 2.032 259 A HA -0.277 4.038 4.320 -0.009 0.000 0.221 259 A C 2.145 179.701 177.584 -0.047 0.000 1.165 259 A CA 1.615 53.561 52.037 -0.152 0.000 0.645 259 A CB -0.453 18.474 19.000 -0.122 0.000 0.807 259 A HN 0.547 nan 8.150 nan 0.000 0.453 260 Q N 0.059 119.849 119.800 -0.016 0.000 2.152 260 Q HA -0.147 4.188 4.340 -0.009 0.000 0.206 260 Q C 2.247 178.286 176.000 0.064 0.000 0.985 260 Q CA 1.740 57.560 55.803 0.028 0.000 0.863 260 Q CB -0.778 27.977 28.738 0.029 0.000 0.904 260 Q HN 0.654 nan 8.270 nan 0.000 0.422 261 S N 0.215 115.959 115.700 0.074 0.000 2.469 261 S HA -0.052 4.412 4.470 -0.009 0.000 0.238 261 S C 0.352 175.090 174.600 0.229 0.000 0.998 261 S CA 0.150 58.419 58.200 0.115 0.000 0.957 261 S CB -0.118 63.151 63.200 0.115 0.000 0.764 261 S HN 0.182 nan 8.310 nan 0.000 0.514 262 F N 3.926 123.857 119.950 -0.032 0.000 2.567 262 F HA 0.224 4.745 4.527 -0.009 0.000 0.352 262 F C 1.225 177.013 175.800 -0.019 0.000 1.229 262 F CA -1.297 56.674 58.000 -0.047 0.000 1.228 262 F CB -1.032 37.921 39.000 -0.078 0.000 1.568 262 F HN 0.002 nan 8.300 nan 0.000 0.634 263 T N 1.356 115.976 114.554 0.111 0.000 2.847 263 T HA 0.441 4.785 4.350 -0.009 0.000 0.279 263 T C -2.618 172.073 174.700 -0.015 0.000 0.984 263 T CA -2.428 59.698 62.100 0.042 0.000 0.988 263 T CB 1.043 69.931 68.868 0.033 0.000 1.040 263 T HN 0.088 nan 8.240 nan 0.000 0.528 264 P HA 0.222 nan 4.420 nan 0.000 0.258 264 P C 1.109 178.378 177.300 -0.051 0.000 1.172 264 P CA 1.453 64.534 63.100 -0.031 0.000 0.762 264 P CB -0.133 31.556 31.700 -0.018 0.000 0.764 265 G N 2.921 111.674 108.800 -0.077 0.000 2.199 265 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.254 265 G HA3 -0.325 3.630 3.960 -0.009 0.000 0.254 265 G C 1.310 176.142 174.900 -0.112 0.000 0.982 265 G CA 0.555 45.604 45.100 -0.085 0.000 0.632 265 G HN 0.579 nan 8.290 nan 0.000 0.529 266 S N -1.101 114.510 115.700 -0.148 0.000 2.428 266 S HA 0.318 4.783 4.470 -0.009 0.000 0.230 266 S C 0.715 175.148 174.600 -0.278 0.000 1.014 266 S CA 1.680 59.773 58.200 -0.179 0.000 0.957 266 S CB 0.142 63.245 63.200 -0.161 0.000 0.784 266 S HN 1.449 nan 8.310 nan 0.000 0.499 267 H N -1.321 117.410 119.070 -0.566 0.000 2.967 267 H HA 0.626 5.177 4.556 -0.009 0.000 0.318 267 H C -0.360 174.719 175.328 -0.415 0.000 1.375 267 H CA 0.193 55.850 56.048 -0.652 0.000 1.132 267 H CB 1.269 30.199 29.762 -1.388 0.000 1.848 267 H HN 0.426 nan 8.280 nan 0.000 0.524 268 G N -0.026 108.291 108.800 -0.805 0.000 2.356 268 G HA2 0.472 4.426 3.960 -0.009 0.000 0.294 268 G HA3 0.472 4.426 3.960 -0.009 0.000 0.294 268 G C -1.714 173.107 174.900 -0.131 0.000 1.423 268 G CA -0.049 44.914 45.100 -0.228 0.000 0.806 268 G HN 0.736 nan 8.290 nan 0.000 0.527 269 S N -1.601 114.147 115.700 0.080 0.000 2.566 269 S HA 0.595 5.060 4.470 -0.009 0.000 0.273 269 S C 0.974 175.590 174.600 0.027 0.000 1.157 269 S CA 0.506 58.746 58.200 0.067 0.000 0.938 269 S CB 1.556 64.860 63.200 0.172 0.000 1.087 269 S HN 0.785 nan 8.310 nan 0.000 0.474 270 T N 3.867 118.373 114.554 -0.080 0.000 2.701 270 T HA 0.013 4.358 4.350 -0.009 0.000 0.263 270 T C 1.030 175.743 174.700 0.022 0.000 1.040 270 T CA 1.642 63.660 62.100 -0.137 0.000 1.147 270 T CB -0.380 68.224 68.868 -0.440 0.000 0.865 270 T HN 0.637 nan 8.240 nan 0.000 0.426 271 F N 1.533 121.547 119.950 0.106 0.000 2.615 271 F HA 0.327 4.849 4.527 -0.008 0.000 0.297 271 F C 1.868 177.741 175.800 0.121 0.000 1.124 271 F CA -1.147 56.922 58.000 0.116 0.000 1.451 271 F CB -1.050 37.968 39.000 0.029 0.000 1.103 271 F HN 0.077 nan 8.300 nan 0.000 0.569 272 G N -0.144 108.803 108.800 0.245 0.000 2.225 272 G HA2 0.327 4.282 3.960 -0.009 0.000 0.245 272 G HA3 0.327 4.282 3.960 -0.009 0.000 0.245 272 G C 1.152 176.129 174.900 0.127 0.000 1.249 272 G CA 0.200 45.380 45.100 0.134 0.000 0.919 272 G HN 0.726 nan 8.290 nan 0.000 0.486 273 G N 1.648 110.488 108.800 0.067 0.000 2.160 273 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.251 273 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.251 273 G C 0.436 175.419 174.900 0.138 0.000 1.008 273 G CA 0.399 45.471 45.100 -0.048 0.000 0.724 273 G HN 1.465 nan 8.290 nan 0.000 0.514 274 N N -0.032 118.739 118.700 0.119 0.000 2.415 274 N HA 0.439 5.174 4.740 -0.009 0.000 0.248 274 N C -0.551 174.822 175.510 -0.229 0.000 1.271 274 N CA -0.982 52.123 53.050 0.092 0.000 0.913 274 N CB 0.854 39.432 38.487 0.152 0.000 1.129 274 N HN 0.119 nan 8.380 nan 0.000 0.444 275 P HA -0.170 nan 4.420 nan 0.000 0.222 275 P C 1.221 178.190 177.300 -0.551 0.000 1.147 275 P CA 0.685 63.045 63.100 -1.233 0.000 0.790 275 P CB 0.180 30.847 31.700 -1.721 0.000 0.780 276 L N 0.256 121.278 121.223 -0.335 0.000 2.044 276 L HA 0.037 4.371 4.340 -0.009 0.000 0.205 276 L C 2.611 179.388 176.870 -0.156 0.000 1.075 276 L CA 1.890 56.606 54.840 -0.206 0.000 0.747 276 L CB -1.468 40.502 42.059 -0.148 0.000 0.903 276 L HN -0.106 nan 8.230 nan 0.000 0.435 277 A N -1.429 121.306 122.820 -0.141 0.000 1.902 277 A HA -0.228 4.087 4.320 -0.009 0.000 0.217 277 A C 2.356 179.869 177.584 -0.118 0.000 1.181 277 A CA 1.825 53.800 52.037 -0.104 0.000 0.623 277 A CB -1.449 17.504 19.000 -0.079 0.000 0.818 277 A HN 0.612 nan 8.150 nan 0.000 0.443 278 C N -1.444 117.755 119.300 -0.169 0.000 2.435 278 C HA 0.016 4.471 4.460 -0.009 0.000 0.279 278 C C 2.755 177.705 174.990 -0.066 0.000 1.321 278 C CA 1.209 60.142 59.018 -0.141 0.000 1.752 278 C CB -1.193 26.501 27.740 -0.077 0.000 1.959 278 C HN 0.703 nan 8.230 nan 0.000 0.500 279 R N 1.752 122.194 120.500 -0.097 0.000 2.092 279 R HA -0.017 4.318 4.340 -0.009 0.000 0.231 279 R C 2.132 178.414 176.300 -0.031 0.000 1.119 279 R CA 1.915 57.980 56.100 -0.058 0.000 0.970 279 R CB -0.658 29.585 30.300 -0.095 0.000 0.864 279 R HN 0.435 nan 8.270 nan 0.000 0.440 280 A N -0.473 122.321 122.820 -0.043 0.000 1.855 280 A HA -0.003 4.312 4.320 -0.009 0.000 0.215 280 A C 2.386 179.965 177.584 -0.008 0.000 1.191 280 A CA 1.616 53.639 52.037 -0.024 0.000 0.613 280 A CB -1.444 17.536 19.000 -0.034 0.000 0.829 280 A HN 0.507 nan 8.150 nan 0.000 0.442 281 G N -1.215 107.584 108.800 -0.002 0.000 2.442 281 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.219 281 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.219 281 G C 1.552 176.482 174.900 0.051 0.000 1.141 281 G CA 1.676 46.797 45.100 0.034 0.000 0.763 281 G HN 0.432 nan 8.290 nan 0.000 0.554 282 T N 0.625 115.204 114.554 0.042 0.000 2.746 282 T HA -0.095 4.249 4.350 -0.009 0.000 0.267 282 T C 2.562 177.287 174.700 0.041 0.000 1.039 282 T CA 1.219 63.350 62.100 0.051 0.000 1.142 282 T CB -0.180 68.716 68.868 0.048 0.000 0.866 282 T HN 0.080 nan 8.240 nan 0.000 0.444 283 V N 1.051 120.984 119.914 0.032 0.000 2.307 283 V HA -0.123 3.992 4.120 -0.009 0.000 0.245 283 V C 2.646 178.752 176.094 0.021 0.000 1.045 283 V CA 1.231 63.555 62.300 0.039 0.000 1.024 283 V CB -0.649 31.206 31.823 0.052 0.000 0.651 283 V HN 0.299 nan 8.190 nan 0.000 0.449 284 V N -0.214 119.697 119.914 -0.006 0.000 2.295 284 V HA -0.233 3.882 4.120 -0.009 0.000 0.246 284 V C 2.444 178.532 176.094 -0.010 0.000 1.049 284 V CA 1.982 64.254 62.300 -0.048 0.000 1.024 284 V CB -0.478 31.308 31.823 -0.060 0.000 0.648 284 V HN 0.401 nan 8.190 nan 0.000 0.447 285 V N 0.209 120.152 119.914 0.048 0.000 2.343 285 V HA -0.265 3.849 4.120 -0.009 0.000 0.247 285 V C 2.283 178.423 176.094 0.077 0.000 1.051 285 V CA 2.238 64.612 62.300 0.124 0.000 1.036 285 V CB -0.703 31.213 31.823 0.156 0.000 0.654 285 V HN 0.567 nan 8.190 nan 0.000 0.451 286 D N -0.432 119.992 120.400 0.040 0.000 2.097 286 D HA -0.123 4.512 4.640 -0.009 0.000 0.197 286 D C 2.304 178.620 176.300 0.026 0.000 0.984 286 D CA 1.010 55.026 54.000 0.027 0.000 0.826 286 D CB -0.184 40.633 40.800 0.027 0.000 0.973 286 D HN 0.407 nan 8.370 nan 0.000 0.460 287 E N 0.494 120.706 120.200 0.021 0.000 2.072 287 E HA -0.075 4.270 4.350 -0.009 0.000 0.191 287 E C 2.464 179.049 176.600 -0.026 0.000 0.985 287 E CA 0.256 56.660 56.400 0.007 0.000 0.801 287 E CB -0.371 29.315 29.700 -0.024 0.000 0.750 287 E HN 0.143 nan 8.360 nan 0.000 0.452 288 V N 2.606 122.500 119.914 -0.033 0.000 2.343 288 V HA -0.261 3.854 4.120 -0.009 0.000 0.247 288 V C 2.409 178.512 176.094 0.015 0.000 1.051 288 V CA 2.240 64.516 62.300 -0.040 0.000 1.036 288 V CB -0.729 31.049 31.823 -0.076 0.000 0.654 288 V HN 0.415 nan 8.190 nan 0.000 0.451 289 E N 0.526 120.769 120.200 0.073 0.000 2.204 289 E HA -0.263 4.082 4.350 -0.009 0.000 0.195 289 E C 1.936 178.545 176.600 0.016 0.000 0.990 289 E CA 1.264 57.715 56.400 0.084 0.000 0.821 289 E CB -0.322 29.422 29.700 0.072 0.000 0.750 289 E HN 0.571 nan 8.360 nan 0.000 0.477 290 K N 0.442 120.831 120.400 -0.019 0.000 2.296 290 K HA 0.071 4.385 4.320 -0.009 0.000 0.200 290 K C 1.929 178.431 176.600 -0.163 0.000 1.048 290 K CA 0.552 56.796 56.287 -0.072 0.000 0.966 290 K CB 0.127 32.597 32.500 -0.050 0.000 0.754 290 K HN 0.171 nan 8.250 nan 0.000 0.466 291 L N 0.743 121.894 121.223 -0.120 0.000 2.477 291 L HA 0.029 4.364 4.340 -0.009 0.000 0.220 291 L C 1.832 178.654 176.870 -0.081 0.000 1.106 291 L CA 0.090 54.846 54.840 -0.140 0.000 0.851 291 L CB -0.183 41.844 42.059 -0.053 0.000 0.994 291 L HN 0.120 nan 8.230 nan 0.000 0.462 292 L N 0.469 121.663 121.223 -0.049 0.000 2.010 292 L HA -0.234 4.101 4.340 -0.009 0.000 0.219 292 L C -0.165 176.711 176.870 0.011 0.000 1.077 292 L CA 1.942 56.778 54.840 -0.007 0.000 0.773 292 L CB -2.000 40.067 42.059 0.012 0.000 0.892 292 L HN 0.251 nan 8.230 nan 0.000 0.436 293 P HA -0.160 nan 4.420 nan 0.000 0.215 293 P C 1.344 178.728 177.300 0.140 0.000 1.153 293 P CA 1.529 64.654 63.100 0.042 0.000 0.853 293 P CB -0.109 31.598 31.700 0.012 0.000 0.788 294 H N -1.352 117.723 119.070 0.008 0.000 2.357 294 H HA -0.075 4.475 4.556 -0.011 0.000 0.301 294 H C 1.857 177.191 175.328 0.009 0.000 1.082 294 H CA 0.631 56.680 56.048 0.002 0.000 1.342 294 H CB -0.470 29.289 29.762 -0.006 0.000 1.389 294 H HN -0.111 nan 8.280 nan 0.000 0.511 295 V N 1.203 121.201 119.914 0.141 0.000 2.287 295 V HA -0.295 3.820 4.120 -0.009 0.000 0.248 295 V C 2.372 178.523 176.094 0.095 0.000 1.053 295 V CA 1.787 64.139 62.300 0.087 0.000 1.027 295 V CB -0.438 31.414 31.823 0.049 0.000 0.646 295 V HN 0.395 nan 8.190 nan 0.000 0.447 296 R N -0.387 120.170 120.500 0.094 0.000 2.073 296 R HA -0.213 4.121 4.340 -0.009 0.000 0.234 296 R C 2.423 178.781 176.300 0.097 0.000 1.134 296 R CA 1.925 58.081 56.100 0.094 0.000 0.952 296 R CB -0.328 30.023 30.300 0.085 0.000 0.850 296 R HN 0.673 nan 8.270 nan 0.000 0.433 297 E N 0.478 120.735 120.200 0.095 0.000 2.028 297 E HA -0.138 4.207 4.350 -0.009 0.000 0.191 297 E C 1.920 178.580 176.600 0.100 0.000 0.988 297 E CA 1.251 57.700 56.400 0.082 0.000 0.799 297 E CB 0.200 29.930 29.700 0.050 0.000 0.755 297 E HN 0.078 nan 8.360 nan 0.000 0.447 298 V N 0.782 120.743 119.914 0.078 0.000 2.515 298 V HA -0.150 3.965 4.120 -0.009 0.000 0.250 298 V C 2.398 178.626 176.094 0.223 0.000 1.058 298 V CA 1.702 64.064 62.300 0.104 0.000 1.064 298 V CB -0.904 30.938 31.823 0.032 0.000 0.675 298 V HN 0.480 nan 8.190 nan 0.000 0.461 299 G N 0.568 109.477 108.800 0.181 0.000 2.421 299 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.216 299 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.216 299 G C 1.429 176.445 174.900 0.193 0.000 1.171 299 G CA 0.890 46.114 45.100 0.206 0.000 0.775 299 G HN 0.528 nan 8.290 nan 0.000 0.543 300 N N -0.302 118.491 118.700 0.155 0.000 2.188 300 N HA -0.110 4.625 4.740 -0.009 0.000 0.184 300 N C 1.829 177.432 175.510 0.156 0.000 1.018 300 N CA 1.014 54.136 53.050 0.119 0.000 0.858 300 N CB -0.487 38.059 38.487 0.098 0.000 0.989 300 N HN 0.454 nan 8.380 nan 0.000 0.426 301 Y N 1.155 121.506 120.300 0.085 0.000 2.097 301 Y HA -0.241 4.305 4.550 -0.007 0.000 0.282 301 Y C 2.320 178.315 175.900 0.159 0.000 1.152 301 Y CA 1.404 59.557 58.100 0.089 0.000 1.136 301 Y CB -0.657 37.844 38.460 0.069 0.000 0.975 301 Y HN -0.063 nan 8.280 nan 0.000 0.498 302 F N 1.489 121.486 119.950 0.079 0.000 2.095 302 F HA -0.199 4.324 4.527 -0.008 0.000 0.298 302 F C 2.402 178.148 175.800 -0.091 0.000 1.104 302 F CA 2.224 60.211 58.000 -0.023 0.000 1.232 302 F CB -0.993 38.054 39.000 0.079 0.000 0.987 302 F HN 0.109 nan 8.300 nan 0.000 0.475 303 K N -0.001 120.363 120.400 -0.060 0.000 2.063 303 K HA -0.198 4.117 4.320 -0.009 0.000 0.208 303 K C 2.000 178.515 176.600 -0.141 0.000 1.048 303 K CA 1.716 57.891 56.287 -0.187 0.000 0.928 303 K CB -0.120 32.325 32.500 -0.093 0.000 0.713 303 K HN 0.135 nan 8.250 nan 0.000 0.442 304 E N 0.825 120.967 120.200 -0.096 0.000 2.077 304 E HA -0.164 4.181 4.350 -0.009 0.000 0.193 304 E C 1.908 178.423 176.600 -0.142 0.000 0.989 304 E CA 1.012 57.348 56.400 -0.106 0.000 0.800 304 E CB -0.006 29.639 29.700 -0.092 0.000 0.746 304 E HN 0.228 nan 8.360 nan 0.000 0.452 305 K N 0.652 120.937 120.400 -0.192 0.000 2.097 305 K HA -0.033 4.282 4.320 -0.009 0.000 0.205 305 K C 2.392 178.922 176.600 -0.118 0.000 1.050 305 K CA 0.479 56.661 56.287 -0.176 0.000 0.938 305 K CB -0.517 31.860 32.500 -0.205 0.000 0.718 305 K HN 0.201 nan 8.250 nan 0.000 0.442 306 L N 0.885 122.021 121.223 -0.146 0.000 2.046 306 L HA -0.179 4.156 4.340 -0.009 0.000 0.208 306 L C 2.366 179.168 176.870 -0.113 0.000 1.077 306 L CA 1.364 56.103 54.840 -0.168 0.000 0.747 306 L CB -0.326 41.547 42.059 -0.309 0.000 0.896 306 L HN 0.168 nan 8.230 nan 0.000 0.432 307 K N 0.014 120.350 120.400 -0.106 0.000 2.097 307 K HA -0.189 4.125 4.320 -0.009 0.000 0.206 307 K C 1.948 178.510 176.600 -0.064 0.000 1.049 307 K CA 1.279 57.521 56.287 -0.075 0.000 0.933 307 K CB -0.079 32.381 32.500 -0.067 0.000 0.717 307 K HN 0.325 nan 8.250 nan 0.000 0.442 308 E N 0.829 120.986 120.200 -0.072 0.000 2.204 308 E HA -0.154 4.191 4.350 -0.009 0.000 0.195 308 E C 1.817 178.386 176.600 -0.052 0.000 0.990 308 E CA 0.697 57.060 56.400 -0.061 0.000 0.821 308 E CB -0.056 29.602 29.700 -0.071 0.000 0.750 308 E HN 0.255 nan 8.360 nan 0.000 0.477 309 L N -0.369 120.820 121.223 -0.057 0.000 2.191 309 L HA -0.069 4.266 4.340 -0.009 0.000 0.212 309 L C 1.584 178.429 176.870 -0.043 0.000 1.103 309 L CA 0.713 55.524 54.840 -0.049 0.000 0.769 309 L CB -0.589 41.437 42.059 -0.055 0.000 0.908 309 L HN 0.302 nan 8.230 nan 0.000 0.438 310 G N 0.221 108.996 108.800 -0.043 0.000 2.249 310 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.273 310 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.273 310 G C 0.689 175.567 174.900 -0.037 0.000 1.036 310 G CA 0.297 45.376 45.100 -0.036 0.000 0.824 310 G HN 0.247 nan 8.290 nan 0.000 0.504 311 K N -0.140 120.233 120.400 -0.045 0.000 2.414 311 K HA 0.474 4.789 4.320 -0.009 0.000 0.204 311 K C 1.091 177.659 176.600 -0.053 0.000 1.026 311 K CA 0.687 56.941 56.287 -0.055 0.000 1.108 311 K CB 0.846 33.298 32.500 -0.080 0.000 0.855 311 K HN 1.373 nan 8.250 nan 0.000 0.517 312 G N 0.603 109.378 108.800 -0.041 0.000 2.341 312 G HA2 -0.025 3.929 3.960 -0.009 0.000 0.293 312 G HA3 -0.025 3.929 3.960 -0.009 0.000 0.293 312 G C -1.748 173.134 174.900 -0.030 0.000 1.298 312 G CA -1.005 44.074 45.100 -0.035 0.000 0.868 312 G HN -0.024 nan 8.290 nan 0.000 0.540 313 K N 0.379 120.763 120.400 -0.027 0.000 2.312 313 K HA 0.528 4.843 4.320 -0.009 0.000 0.287 313 K C -0.073 176.512 176.600 -0.026 0.000 1.062 313 K CA -0.431 55.841 56.287 -0.026 0.000 0.934 313 K CB 0.857 33.343 32.500 -0.023 0.000 1.027 313 K HN 0.331 nan 8.250 nan 0.000 0.478 314 V N 5.433 125.328 119.914 -0.032 0.000 2.432 314 V HA 0.243 4.358 4.120 -0.009 0.000 0.275 314 V C -0.159 175.915 176.094 -0.033 0.000 1.043 314 V CA -0.384 61.894 62.300 -0.037 0.000 0.925 314 V CB 1.063 32.847 31.823 -0.065 0.000 0.985 314 V HN 0.787 nan 8.190 nan 0.000 0.466 315 K N 2.684 123.069 120.400 -0.026 0.000 2.400 315 K HA 0.900 5.215 4.320 -0.009 0.000 0.246 315 K C 0.158 176.748 176.600 -0.017 0.000 0.995 315 K CA -0.278 55.996 56.287 -0.021 0.000 0.840 315 K CB 2.219 34.707 32.500 -0.020 0.000 1.293 315 K HN 1.064 nan 8.250 nan 0.000 0.445 316 G N 0.535 109.329 108.800 -0.009 0.000 2.525 316 G HA2 -0.092 3.863 3.960 -0.009 0.000 0.685 316 G HA3 -0.092 3.863 3.960 -0.009 0.000 0.685 316 G C -1.574 173.318 174.900 -0.014 0.000 1.290 316 G CA -0.829 44.271 45.100 -0.000 0.000 0.915 316 G HN 0.623 nan 8.290 nan 0.000 0.548 317 R N -0.349 120.145 120.500 -0.009 0.000 2.668 317 R HA 0.595 4.930 4.340 -0.009 0.000 0.272 317 R C 1.098 177.404 176.300 0.009 0.000 1.019 317 R CA 0.779 56.854 56.100 -0.042 0.000 0.894 317 R CB 1.327 31.543 30.300 -0.140 0.000 1.228 317 R HN 2.779 nan 8.270 nan 0.000 0.460 318 G N 2.457 111.273 108.800 0.026 0.000 2.596 318 G HA2 -0.335 3.620 3.960 -0.009 0.000 0.304 318 G HA3 -0.335 3.620 3.960 -0.009 0.000 0.304 318 G C 0.135 175.094 174.900 0.099 0.000 1.189 318 G CA 0.443 45.589 45.100 0.076 0.000 0.986 318 G HN 0.493 nan 8.290 nan 0.000 0.548 319 L N 0.461 121.744 121.223 0.099 0.000 2.928 319 L HA 0.509 4.844 4.340 -0.009 0.000 0.246 319 L C 0.940 177.884 176.870 0.125 0.000 1.239 319 L CA 0.000 54.920 54.840 0.132 0.000 1.035 319 L CB 0.335 42.441 42.059 0.078 0.000 1.360 319 L HN 0.501 nan 8.230 nan 0.000 0.529 320 M N 1.805 121.464 119.600 0.098 0.000 2.158 320 M HA 0.429 4.903 4.480 -0.009 0.000 0.326 320 M C -1.565 174.782 176.300 0.078 0.000 1.014 320 M CA -0.274 55.078 55.300 0.086 0.000 0.961 320 M CB 0.518 33.156 32.600 0.064 0.000 1.327 320 M HN 0.088 nan 8.290 nan 0.000 0.393 321 L N 2.281 123.578 121.223 0.123 0.000 2.323 321 L HA 0.997 5.332 4.340 -0.009 0.000 0.265 321 L C 0.159 177.101 176.870 0.120 0.000 1.012 321 L CA -1.010 53.885 54.840 0.091 0.000 0.820 321 L CB 2.341 44.390 42.059 -0.017 0.000 1.334 321 L HN 0.647 nan 8.230 nan 0.000 0.427 322 G N 0.992 109.825 108.800 0.055 0.000 2.659 322 G HA2 0.630 4.584 3.960 -0.009 0.000 0.296 322 G HA3 0.630 4.584 3.960 -0.009 0.000 0.296 322 G C -2.273 172.642 174.900 0.026 0.000 1.369 322 G CA -0.416 44.660 45.100 -0.040 0.000 0.937 322 G HN 0.312 nan 8.290 nan 0.000 0.485 323 L N 0.702 121.923 121.223 -0.003 0.000 2.377 323 L HA 0.547 4.882 4.340 -0.009 0.000 0.270 323 L C -0.010 176.842 176.870 -0.031 0.000 0.991 323 L CA -0.780 54.084 54.840 0.041 0.000 0.851 323 L CB 1.604 43.765 42.059 0.170 0.000 1.218 323 L HN 0.633 nan 8.230 nan 0.000 0.420 324 E N 5.153 125.335 120.200 -0.031 0.000 2.129 324 E HA 0.313 4.658 4.350 -0.009 0.000 0.283 324 E C -0.867 175.713 176.600 -0.034 0.000 1.080 324 E CA -0.314 56.065 56.400 -0.036 0.000 0.867 324 E CB 0.531 30.213 29.700 -0.030 0.000 1.056 324 E HN 0.675 nan 8.360 nan 0.000 0.404 325 L N 3.337 124.538 121.223 -0.035 0.000 2.469 325 L HA 0.209 4.544 4.340 -0.009 0.000 0.253 325 L C 1.646 178.510 176.870 -0.010 0.000 1.143 325 L CA -0.311 54.507 54.840 -0.037 0.000 0.804 325 L CB 0.631 42.659 42.059 -0.051 0.000 1.214 325 L HN 0.656 nan 8.230 nan 0.000 0.476 326 E N 0.154 120.352 120.200 -0.002 0.000 2.158 326 E HA -0.077 4.268 4.350 -0.009 0.000 0.191 326 E C 0.487 177.103 176.600 0.027 0.000 0.982 326 E CA 0.478 56.884 56.400 0.010 0.000 0.823 326 E CB 0.434 30.141 29.700 0.012 0.000 0.766 326 E HN 0.554 nan 8.360 nan 0.000 0.468 327 R N -0.268 120.265 120.500 0.056 0.000 3.018 327 R HA 0.374 4.708 4.340 -0.009 0.000 0.243 327 R C -0.701 175.654 176.300 0.092 0.000 1.315 327 R CA -0.856 55.285 56.100 0.069 0.000 1.039 327 R CB 0.382 30.734 30.300 0.086 0.000 1.315 327 R HN -0.200 nan 8.270 nan 0.000 0.492 328 E N 0.186 120.429 120.200 0.072 0.000 2.502 328 E HA -0.053 4.291 4.350 -0.009 0.000 0.261 328 E C 0.433 177.116 176.600 0.138 0.000 0.974 328 E CA 0.073 56.512 56.400 0.065 0.000 0.936 328 E CB 0.380 30.094 29.700 0.023 0.000 0.926 328 E HN 0.665 nan 8.360 nan 0.000 0.459 329 c N 2.326 121.007 118.600 0.134 0.000 2.673 329 c HA 0.171 4.736 4.570 -0.009 0.000 0.274 329 c C 1.932 176.108 174.090 0.144 0.000 1.276 329 c CA -0.784 55.694 56.329 0.247 0.000 1.701 329 c CB -0.907 41.688 42.510 0.142 0.000 1.836 329 c HN 0.833 nan 8.230 nan 0.000 0.596 330 K N 2.130 122.556 120.400 0.042 0.000 2.020 330 K HA -0.226 4.089 4.320 -0.009 0.000 0.212 330 K C 1.435 178.006 176.600 -0.049 0.000 1.050 330 K CA 2.438 58.722 56.287 -0.006 0.000 0.929 330 K CB -0.270 32.216 32.500 -0.024 0.000 0.714 330 K HN 0.455 nan 8.250 nan 0.000 0.443 331 D N -0.325 119.979 120.400 -0.160 0.000 2.144 331 D HA -0.154 4.480 4.640 -0.009 0.000 0.200 331 D C 1.914 178.062 176.300 -0.254 0.000 0.978 331 D CA 1.156 55.001 54.000 -0.258 0.000 0.833 331 D CB -0.403 40.153 40.800 -0.406 0.000 0.961 331 D HN 0.347 nan 8.370 nan 0.000 0.470 332 Y N 1.090 121.400 120.300 0.017 0.000 2.274 332 Y HA -0.126 4.419 4.550 -0.009 0.000 0.290 332 Y C 2.567 178.490 175.900 0.039 0.000 1.145 332 Y CA 0.189 58.307 58.100 0.030 0.000 1.203 332 Y CB -0.779 37.702 38.460 0.035 0.000 0.984 332 Y HN -0.162 nan 8.280 nan 0.000 0.533 333 V N -0.019 119.981 119.914 0.143 0.000 2.295 333 V HA -0.295 3.820 4.120 -0.009 0.000 0.246 333 V C 2.300 178.442 176.094 0.080 0.000 1.049 333 V CA 1.669 64.031 62.300 0.103 0.000 1.024 333 V CB -0.763 31.097 31.823 0.061 0.000 0.648 333 V HN 0.386 nan 8.190 nan 0.000 0.447 334 L N -0.588 120.659 121.223 0.040 0.000 2.027 334 L HA -0.181 4.153 4.340 -0.009 0.000 0.206 334 L C 2.622 179.522 176.870 0.049 0.000 1.074 334 L CA 1.715 56.574 54.840 0.030 0.000 0.745 334 L CB -0.598 41.457 42.059 -0.006 0.000 0.898 334 L HN 0.279 nan 8.230 nan 0.000 0.433 335 K N 0.067 120.494 120.400 0.044 0.000 2.057 335 K HA -0.154 4.160 4.320 -0.009 0.000 0.207 335 K C 2.216 178.872 176.600 0.093 0.000 1.049 335 K CA 1.418 57.742 56.287 0.061 0.000 0.931 335 K CB -0.271 32.269 32.500 0.068 0.000 0.714 335 K HN 0.282 nan 8.250 nan 0.000 0.440 336 A N 1.383 124.275 122.820 0.120 0.000 1.898 336 A HA -0.144 4.170 4.320 -0.009 0.000 0.216 336 A C 2.104 179.773 177.584 0.140 0.000 1.181 336 A CA 1.063 53.173 52.037 0.123 0.000 0.620 336 A CB -0.518 18.566 19.000 0.141 0.000 0.819 336 A HN 0.233 nan 8.150 nan 0.000 0.442 337 L N 0.098 121.413 121.223 0.154 0.000 1.989 337 L HA -0.191 4.143 4.340 -0.009 0.000 0.211 337 L C 2.326 179.346 176.870 0.251 0.000 1.071 337 L CA 2.684 57.658 54.840 0.223 0.000 0.749 337 L CB -0.610 41.536 42.059 0.145 0.000 0.890 337 L HN 0.495 nan 8.230 nan 0.000 0.431 338 E N 0.332 120.619 120.200 0.145 0.000 2.160 338 E HA -0.238 4.106 4.350 -0.009 0.000 0.195 338 E C 1.477 178.113 176.600 0.060 0.000 0.991 338 E CA 1.236 57.695 56.400 0.098 0.000 0.810 338 E CB -0.017 29.719 29.700 0.059 0.000 0.742 338 E HN 0.571 nan 8.360 nan 0.000 0.466 339 K N -0.593 119.846 120.400 0.065 0.000 2.469 339 K HA 0.136 4.451 4.320 -0.009 0.000 0.201 339 K C 0.681 177.289 176.600 0.013 0.000 1.028 339 K CA 0.484 56.788 56.287 0.029 0.000 1.170 339 K CB 0.334 32.854 32.500 0.034 0.000 0.874 339 K HN 0.214 nan 8.250 nan 0.000 0.507 340 G N 1.969 110.780 108.800 0.018 0.000 2.176 340 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.252 340 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.252 340 G C -0.465 174.517 174.900 0.136 0.000 1.024 340 G CA 0.013 45.092 45.100 -0.036 0.000 0.755 340 G HN 0.283 nan 8.290 nan 0.000 0.507 341 L N 0.157 121.498 121.223 0.198 0.000 2.409 341 L HA 0.764 5.099 4.340 -0.009 0.000 0.272 341 L C -0.300 176.689 176.870 0.198 0.000 0.980 341 L CA -1.056 53.871 54.840 0.144 0.000 0.826 341 L CB 1.503 43.577 42.059 0.025 0.000 1.268 341 L HN 0.090 nan 8.230 nan 0.000 0.407 342 L N 6.882 128.223 121.223 0.197 0.000 2.255 342 L HA 0.567 4.902 4.340 -0.009 0.000 0.289 342 L C -0.074 176.921 176.870 0.208 0.000 1.046 342 L CA -0.386 54.560 54.840 0.177 0.000 0.816 342 L CB 0.728 42.861 42.059 0.123 0.000 1.197 342 L HN 0.643 nan 8.230 nan 0.000 0.427 343 I N 0.111 120.792 120.570 0.185 0.000 3.108 343 I HA 0.605 4.770 4.170 -0.009 0.000 0.312 343 I C -1.044 175.125 176.117 0.087 0.000 1.095 343 I CA -0.835 60.587 61.300 0.203 0.000 1.000 343 I CB 2.365 40.522 38.000 0.261 0.000 1.229 343 I HN 0.501 nan 8.210 nan 0.000 0.454 344 N N 1.367 120.065 118.700 -0.003 0.000 2.240 344 N HA 0.442 5.176 4.740 -0.009 0.000 0.302 344 N C -1.935 173.517 175.510 -0.095 0.000 1.106 344 N CA -0.358 52.667 53.050 -0.042 0.000 0.778 344 N CB 2.704 41.162 38.487 -0.049 0.000 1.431 344 N HN 0.874 nan 8.380 nan 0.000 0.479 345 c N 2.219 120.786 118.600 -0.055 0.000 2.319 345 c HA 0.723 5.288 4.570 -0.009 0.000 0.323 345 c C 0.052 174.110 174.090 -0.053 0.000 1.277 345 c CA 0.021 56.319 56.329 -0.052 0.000 1.517 345 c CB 0.315 42.822 42.510 -0.004 0.000 2.206 345 c HN 0.745 nan 8.230 nan 0.000 0.486 346 T N 3.111 117.624 114.554 -0.067 0.000 2.883 346 T HA 0.606 4.951 4.350 -0.009 0.000 0.296 346 T C 0.382 175.054 174.700 -0.047 0.000 1.117 346 T CA 0.672 62.738 62.100 -0.057 0.000 1.006 346 T CB 1.473 70.296 68.868 -0.075 0.000 1.191 346 T HN 2.290 nan 8.240 nan 0.000 0.508 347 A N 0.544 123.343 122.820 -0.036 0.000 2.799 347 A HA -0.010 4.304 4.320 -0.009 0.000 0.287 347 A C 1.919 179.485 177.584 -0.030 0.000 1.484 347 A CA 2.137 54.154 52.037 -0.032 0.000 0.813 347 A CB -2.261 16.720 19.000 -0.033 0.000 1.009 347 A HN 2.638 nan 8.150 nan 0.000 0.545 348 G N -1.278 107.507 108.800 -0.026 0.000 2.855 348 G HA2 -0.440 3.514 3.960 -0.009 0.000 0.231 348 G HA3 -0.440 3.514 3.960 -0.009 0.000 0.231 348 G C 0.807 175.704 174.900 -0.004 0.000 1.242 348 G CA 1.423 46.513 45.100 -0.017 0.000 0.789 348 G HN 1.327 nan 8.290 nan 0.000 0.517 349 K N -0.356 120.038 120.400 -0.010 0.000 2.447 349 K HA 0.488 4.802 4.320 -0.009 0.000 0.205 349 K C -0.148 176.439 176.600 -0.021 0.000 1.059 349 K CA 0.053 56.340 56.287 0.000 0.000 1.065 349 K CB 2.082 34.583 32.500 0.002 0.000 0.885 349 K HN 0.240 nan 8.250 nan 0.000 0.545 350 V N 2.818 122.705 119.914 -0.044 0.000 2.350 350 V HA 0.258 4.373 4.120 -0.009 0.000 0.276 350 V C -0.088 175.924 176.094 -0.136 0.000 1.028 350 V CA -0.729 61.523 62.300 -0.080 0.000 0.860 350 V CB 1.234 33.010 31.823 -0.078 0.000 0.990 350 V HN 0.204 nan 8.190 nan 0.000 0.453 351 L N 5.827 126.933 121.223 -0.195 0.000 2.319 351 L HA 0.470 4.805 4.340 -0.009 0.000 0.280 351 L C 0.546 177.017 176.870 -0.665 0.000 1.099 351 L CA 0.070 54.688 54.840 -0.370 0.000 0.828 351 L CB 0.631 42.487 42.059 -0.339 0.000 1.150 351 L HN 0.619 nan 8.230 nan 0.000 0.442 352 R N 3.467 123.608 120.500 -0.599 0.000 2.393 352 R HA 0.525 4.860 4.340 -0.009 0.000 0.310 352 R C -1.587 174.374 176.300 -0.566 0.000 0.968 352 R CA -0.530 55.268 56.100 -0.503 0.000 0.867 352 R CB 0.982 31.154 30.300 -0.212 0.000 1.124 352 R HN 0.276 nan 8.270 nan 0.000 0.450 353 F N 5.358 125.378 119.950 0.116 0.000 2.449 353 F HA 0.415 4.937 4.527 -0.009 0.000 0.342 353 F C -0.107 175.789 175.800 0.161 0.000 1.127 353 F CA -0.807 57.336 58.000 0.239 0.000 0.975 353 F CB 1.639 40.913 39.000 0.457 0.000 1.146 353 F HN 0.281 nan 8.300 nan 0.000 0.444 354 L N 5.435 126.806 121.223 0.247 0.000 2.625 354 L HA 0.291 4.626 4.340 -0.009 0.000 0.255 354 L C -2.470 174.382 176.870 -0.030 0.000 1.493 354 L CA -1.638 53.255 54.840 0.089 0.000 0.796 354 L CB 0.865 42.945 42.059 0.036 0.000 1.064 354 L HN 0.297 nan 8.230 nan 0.000 0.516 355 P HA 0.196 nan 4.420 nan 0.000 0.272 355 P C -2.598 174.527 177.300 -0.292 0.000 1.240 355 P CA -1.265 61.563 63.100 -0.453 0.000 0.791 355 P CB -0.075 30.968 31.700 -1.096 0.000 0.978 356 P HA 0.113 nan 4.420 nan 0.000 0.269 356 P C 1.031 178.220 177.300 -0.185 0.000 1.215 356 P CA 0.185 63.151 63.100 -0.223 0.000 0.780 356 P CB 0.192 31.758 31.700 -0.225 0.000 0.898 357 L N 2.175 123.308 121.223 -0.150 0.000 2.551 357 L HA -0.046 4.289 4.340 -0.009 0.000 0.228 357 L C 1.709 178.540 176.870 -0.064 0.000 1.153 357 L CA 0.954 55.732 54.840 -0.102 0.000 0.851 357 L CB -0.757 41.240 42.059 -0.103 0.000 0.959 357 L HN 0.472 nan 8.230 nan 0.000 0.451 358 I N -3.187 117.341 120.570 -0.071 0.000 3.793 358 I HA 0.097 4.262 4.170 -0.009 0.000 0.315 358 I C 1.048 177.180 176.117 0.026 0.000 1.275 358 I CA -0.399 60.905 61.300 0.005 0.000 1.214 358 I CB 0.022 38.046 38.000 0.040 0.000 1.018 358 I HN -0.063 nan 8.210 nan 0.000 0.439 359 I N 2.244 122.793 120.570 -0.034 0.000 2.815 359 I HA -0.042 4.123 4.170 -0.009 0.000 0.291 359 I C 0.229 176.355 176.117 0.014 0.000 1.209 359 I CA 0.970 62.271 61.300 0.001 0.000 1.431 359 I CB 0.340 38.217 38.000 -0.204 0.000 1.351 359 I HN 0.360 nan 8.210 nan 0.000 0.585 360 Q N 5.497 125.314 119.800 0.028 0.000 2.359 360 Q HA 0.347 4.682 4.340 -0.009 0.000 0.275 360 Q C 0.692 176.587 176.000 -0.174 0.000 1.082 360 Q CA -0.953 54.747 55.803 -0.172 0.000 0.849 360 Q CB 1.795 30.336 28.738 -0.329 0.000 1.377 360 Q HN 0.489 nan 8.270 nan 0.000 0.452 361 K N 0.898 121.157 120.400 -0.234 0.000 2.074 361 K HA -0.284 4.031 4.320 -0.009 0.000 0.209 361 K C 1.707 178.238 176.600 -0.115 0.000 1.048 361 K CA 1.797 57.927 56.287 -0.263 0.000 0.926 361 K CB 0.077 32.219 32.500 -0.596 0.000 0.713 361 K HN 0.637 nan 8.250 nan 0.000 0.444 362 E N 0.581 120.672 120.200 -0.182 0.000 2.118 362 E HA -0.236 4.109 4.350 -0.009 0.000 0.195 362 E C 1.709 178.320 176.600 0.020 0.000 0.992 362 E CA 1.429 57.768 56.400 -0.102 0.000 0.804 362 E CB -0.017 29.581 29.700 -0.170 0.000 0.741 362 E HN 0.550 nan 8.360 nan 0.000 0.458 363 H N -0.365 118.725 119.070 0.033 0.000 2.357 363 H HA -0.079 4.471 4.556 -0.010 0.000 0.301 363 H C 2.185 177.556 175.328 0.072 0.000 1.082 363 H CA 0.837 56.925 56.048 0.066 0.000 1.342 363 H CB 0.196 29.990 29.762 0.053 0.000 1.389 363 H HN 0.195 nan 8.280 nan 0.000 0.511 364 I N 1.418 122.098 120.570 0.184 0.000 2.208 364 I HA -0.254 3.911 4.170 -0.009 0.000 0.245 364 I C 1.657 177.760 176.117 -0.024 0.000 1.097 364 I CA 1.309 62.629 61.300 0.034 0.000 1.363 364 I CB -0.815 37.245 38.000 0.099 0.000 1.051 364 I HN 0.325 nan 8.210 nan 0.000 0.413 365 D N 0.629 121.083 120.400 0.090 0.000 2.123 365 D HA -0.168 4.467 4.640 -0.009 0.000 0.196 365 D C 2.298 178.591 176.300 -0.012 0.000 0.992 365 D CA 0.913 54.949 54.000 0.059 0.000 0.833 365 D CB -0.212 40.646 40.800 0.096 0.000 0.954 365 D HN 0.282 nan 8.370 nan 0.000 0.455 366 R N 0.833 121.332 120.500 -0.002 0.000 2.083 366 R HA -0.067 4.267 4.340 -0.009 0.000 0.237 366 R C 2.271 178.490 176.300 -0.135 0.000 1.137 366 R CA 1.219 57.304 56.100 -0.024 0.000 0.951 366 R CB -0.881 29.446 30.300 0.046 0.000 0.851 366 R HN 0.167 nan 8.270 nan 0.000 0.434 367 A N 1.550 124.186 122.820 -0.308 0.000 1.902 367 A HA -0.112 4.202 4.320 -0.009 0.000 0.217 367 A C 2.223 179.617 177.584 -0.317 0.000 1.181 367 A CA 1.082 52.798 52.037 -0.534 0.000 0.623 367 A CB -0.365 17.822 19.000 -1.355 0.000 0.818 367 A HN 0.089 nan 8.150 nan 0.000 0.443 368 I N -0.119 120.316 120.570 -0.226 0.000 2.208 368 I HA -0.182 3.982 4.170 -0.009 0.000 0.245 368 I C 2.742 178.811 176.117 -0.081 0.000 1.097 368 I CA 1.872 63.103 61.300 -0.115 0.000 1.363 368 I CB -1.401 36.559 38.000 -0.065 0.000 1.051 368 I HN 0.403 nan 8.210 nan 0.000 0.413 369 S N 0.565 116.224 115.700 -0.069 0.000 2.359 369 S HA -0.138 4.327 4.470 -0.009 0.000 0.224 369 S C 2.217 176.795 174.600 -0.037 0.000 1.035 369 S CA 1.590 59.766 58.200 -0.040 0.000 1.018 369 S CB -0.254 62.930 63.200 -0.026 0.000 0.876 369 S HN 0.228 nan 8.310 nan 0.000 0.448 370 V N 2.119 122.002 119.914 -0.052 0.000 2.343 370 V HA -0.159 3.956 4.120 -0.009 0.000 0.247 370 V C 2.386 178.473 176.094 -0.012 0.000 1.051 370 V CA 1.861 64.144 62.300 -0.029 0.000 1.036 370 V CB -0.695 31.103 31.823 -0.042 0.000 0.654 370 V HN 0.475 nan 8.190 nan 0.000 0.451 371 L N -0.453 120.749 121.223 -0.035 0.000 2.046 371 L HA -0.198 4.137 4.340 -0.009 0.000 0.208 371 L C 2.730 179.589 176.870 -0.019 0.000 1.077 371 L CA 1.917 56.747 54.840 -0.016 0.000 0.747 371 L CB -0.624 41.412 42.059 -0.037 0.000 0.896 371 L HN 0.260 nan 8.230 nan 0.000 0.432 372 R N 0.100 120.584 120.500 -0.026 0.000 2.105 372 R HA -0.171 4.164 4.340 -0.009 0.000 0.239 372 R C 2.074 178.371 176.300 -0.004 0.000 1.135 372 R CA 1.321 57.409 56.100 -0.021 0.000 0.967 372 R CB 0.042 30.329 30.300 -0.023 0.000 0.861 372 R HN 0.287 nan 8.270 nan 0.000 0.442 373 E N 0.353 120.556 120.200 0.005 0.000 2.285 373 E HA -0.117 4.227 4.350 -0.009 0.000 0.194 373 E C 1.861 178.488 176.600 0.045 0.000 0.997 373 E CA 1.147 57.559 56.400 0.020 0.000 0.845 373 E CB 0.133 29.843 29.700 0.017 0.000 0.782 373 E HN 0.656 nan 8.360 nan 0.000 0.491 374 I N -3.083 117.524 120.570 0.061 0.000 3.616 374 I HA 0.120 4.285 4.170 -0.009 0.000 0.296 374 I C 1.162 177.377 176.117 0.163 0.000 1.226 374 I CA -0.129 61.250 61.300 0.131 0.000 1.394 374 I CB 0.064 38.171 38.000 0.179 0.000 1.171 374 I HN -0.177 nan 8.210 nan 0.000 0.442 375 L N 0.000 121.231 121.223 0.013 0.000 2.949 375 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 375 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 375 L CB 0.000 41.947 42.059 -0.187 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502