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 1h82_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.339 177.300 0.065 0.000 1.155 5 P CA 0.000 63.146 63.100 0.076 0.000 0.800 5 P CB 0.000 31.804 31.700 0.173 0.000 0.726 6 R N 0.931 121.458 120.500 0.046 0.000 2.514 6 R HA 0.748 5.088 4.340 0.000 0.000 0.301 6 R C -1.297 175.044 176.300 0.069 0.000 0.962 6 R CA -0.658 55.465 56.100 0.037 0.000 0.882 6 R CB 1.435 31.743 30.300 0.013 0.000 1.143 6 R HN 0.272 nan 8.270 nan 0.000 0.452 7 V N 6.018 125.968 119.914 0.059 0.000 2.638 7 V HA 0.447 4.567 4.120 0.000 0.000 0.306 7 V C -0.231 175.871 176.094 0.012 0.000 1.052 7 V CA -0.761 61.580 62.300 0.070 0.000 0.885 7 V CB 1.943 33.799 31.823 0.054 0.000 0.999 7 V HN 0.709 nan 8.190 nan 0.000 0.424 8 I N 4.019 124.594 120.570 0.007 0.000 2.412 8 I HA 0.519 4.689 4.170 0.000 0.000 0.296 8 I C -0.584 175.511 176.117 -0.037 0.000 0.987 8 I CA -0.804 60.471 61.300 -0.042 0.000 1.180 8 I CB 2.045 40.013 38.000 -0.053 0.000 1.340 8 I HN 0.292 nan 8.210 nan 0.000 0.455 9 V N 6.925 126.804 119.914 -0.057 0.000 2.417 9 V HA 0.300 4.420 4.120 0.000 0.000 0.291 9 V C -0.061 175.993 176.094 -0.067 0.000 1.024 9 V CA -0.750 61.519 62.300 -0.051 0.000 0.861 9 V CB 1.761 33.560 31.823 -0.041 0.000 0.985 9 V HN 0.367 nan 8.190 nan 0.000 0.436 10 V N 4.365 124.245 119.914 -0.057 0.000 2.385 10 V HA 0.828 4.948 4.120 0.000 0.000 0.269 10 V C 0.691 176.753 176.094 -0.054 0.000 1.043 10 V CA 0.435 62.696 62.300 -0.066 0.000 0.906 10 V CB 0.465 32.256 31.823 -0.053 0.000 0.995 10 V HN 1.313 nan 8.190 nan 0.000 0.467 11 G N 4.125 112.876 108.800 -0.081 0.000 2.911 11 G HA2 0.301 4.261 3.960 0.000 0.000 0.686 11 G HA3 0.301 4.261 3.960 0.000 0.000 0.686 11 G C -0.231 174.635 174.900 -0.056 0.000 1.136 11 G CA -0.305 44.750 45.100 -0.076 0.000 0.764 11 G HN 1.546 nan 8.290 nan 0.000 0.626 12 A N 1.604 124.383 122.820 -0.069 0.000 3.041 12 A HA 0.802 5.122 4.320 0.000 0.000 0.307 12 A C 1.250 178.817 177.584 -0.028 0.000 1.116 12 A CA 1.073 53.076 52.037 -0.058 0.000 1.001 12 A CB -0.181 18.761 19.000 -0.097 0.000 1.112 12 A HN 2.137 nan 8.150 nan 0.000 0.556 13 G N -1.053 107.759 108.800 0.019 0.000 2.510 13 G HA2 0.389 4.349 3.960 0.000 0.000 0.280 13 G HA3 0.389 4.349 3.960 0.000 0.000 0.280 13 G C 0.890 175.823 174.900 0.054 0.000 1.386 13 G CA 0.131 45.271 45.100 0.066 0.000 1.047 13 G HN 0.320 nan 8.290 nan 0.000 0.527 14 M N 0.596 120.239 119.600 0.072 0.000 2.080 14 M HA -0.136 4.344 4.480 0.000 0.000 0.260 14 M C 2.664 179.013 176.300 0.081 0.000 1.068 14 M CA 2.831 58.185 55.300 0.091 0.000 1.109 14 M CB -0.688 31.971 32.600 0.099 0.000 1.342 14 M HN 0.545 nan 8.290 nan 0.000 0.405 15 S N -0.844 114.894 115.700 0.064 0.000 2.383 15 S HA 0.008 4.478 4.470 0.000 0.000 0.227 15 S C 2.171 176.771 174.600 -0.001 0.000 1.026 15 S CA 1.031 59.246 58.200 0.024 0.000 0.981 15 S CB -1.747 61.467 63.200 0.023 0.000 0.818 15 S HN 0.614 nan 8.310 nan 0.000 0.472 16 G N 2.083 110.892 108.800 0.015 0.000 2.402 16 G HA2 -0.010 3.950 3.960 0.000 0.000 0.216 16 G HA3 -0.010 3.950 3.960 0.000 0.000 0.216 16 G C 1.392 176.299 174.900 0.013 0.000 1.162 16 G CA 0.810 45.910 45.100 -0.000 0.000 0.777 16 G HN 0.448 nan 8.290 nan 0.000 0.539 17 I N 1.366 121.961 120.570 0.041 0.000 2.226 17 I HA -0.123 4.047 4.170 0.000 0.000 0.245 17 I C 2.909 179.072 176.117 0.076 0.000 1.100 17 I CA 1.430 62.795 61.300 0.108 0.000 1.374 17 I CB -0.999 37.057 38.000 0.094 0.000 1.057 17 I HN 0.240 nan 8.210 nan 0.000 0.413 18 S N 0.670 116.376 115.700 0.010 0.000 2.356 18 S HA -0.144 4.326 4.470 0.000 0.000 0.223 18 S C 2.242 176.734 174.600 -0.180 0.000 1.032 18 S CA 1.556 59.694 58.200 -0.103 0.000 1.005 18 S CB -0.130 62.957 63.200 -0.189 0.000 0.867 18 S HN 0.476 nan 8.310 nan 0.000 0.449 19 A N 1.249 123.988 122.820 -0.136 0.000 1.902 19 A HA 0.204 4.524 4.320 0.000 0.000 0.217 19 A C 2.444 179.920 177.584 -0.180 0.000 1.181 19 A CA 1.839 53.783 52.037 -0.156 0.000 0.623 19 A CB -1.326 17.605 19.000 -0.115 0.000 0.818 19 A HN 0.745 nan 8.150 nan 0.000 0.443 20 A N -0.112 122.627 122.820 -0.134 0.000 1.933 20 A HA -0.172 4.148 4.320 0.000 0.000 0.218 20 A C 2.107 179.402 177.584 -0.483 0.000 1.175 20 A CA 2.056 54.012 52.037 -0.134 0.000 0.628 20 A CB -0.454 18.621 19.000 0.125 0.000 0.814 20 A HN 0.575 nan 8.150 nan 0.000 0.444 21 K N -0.670 119.268 120.400 -0.771 0.000 2.057 21 K HA -0.218 4.102 4.320 0.000 0.000 0.207 21 K C 2.258 178.517 176.600 -0.569 0.000 1.049 21 K CA 1.723 57.302 56.287 -1.181 0.000 0.931 21 K CB -0.128 31.934 32.500 -0.731 0.000 0.714 21 K HN 0.283 nan 8.250 nan 0.000 0.440 22 R N 0.867 121.149 120.500 -0.363 0.000 2.075 22 R HA 0.011 4.351 4.340 0.000 0.000 0.232 22 R C 2.039 178.212 176.300 -0.213 0.000 1.126 22 R CA 1.337 57.290 56.100 -0.245 0.000 0.963 22 R CB -0.502 29.674 30.300 -0.206 0.000 0.858 22 R HN 0.269 nan 8.270 nan 0.000 0.435 23 L N -0.225 120.868 121.223 -0.218 0.000 2.093 23 L HA -0.112 4.228 4.340 0.000 0.000 0.208 23 L C 2.463 179.248 176.870 -0.142 0.000 1.085 23 L CA 1.588 56.330 54.840 -0.164 0.000 0.755 23 L CB -0.621 41.354 42.059 -0.140 0.000 0.904 23 L HN 0.291 nan 8.230 nan 0.000 0.435 24 S N 0.029 115.614 115.700 -0.193 0.000 2.359 24 S HA -0.243 4.227 4.470 0.000 0.000 0.224 24 S C 1.830 176.365 174.600 -0.109 0.000 1.035 24 S CA 1.713 59.834 58.200 -0.131 0.000 1.018 24 S CB -0.129 62.950 63.200 -0.202 0.000 0.876 24 S HN 0.445 nan 8.310 nan 0.000 0.448 25 E N 0.551 120.662 120.200 -0.149 0.000 2.160 25 E HA -0.057 4.293 4.350 0.000 0.000 0.195 25 E C 1.835 178.391 176.600 -0.074 0.000 0.991 25 E CA 1.017 57.356 56.400 -0.101 0.000 0.810 25 E CB -0.210 29.425 29.700 -0.109 0.000 0.742 25 E HN 0.603 nan 8.360 nan 0.000 0.466 26 A N -0.087 122.683 122.820 -0.083 0.000 2.302 26 A HA 0.319 4.639 4.320 0.000 0.000 0.219 26 A C 1.622 179.177 177.584 -0.047 0.000 1.243 26 A CA 0.682 52.680 52.037 -0.064 0.000 0.856 26 A CB -0.362 18.591 19.000 -0.078 0.000 0.893 26 A HN 0.321 nan 8.150 nan 0.000 0.491 27 G N -0.689 108.085 108.800 -0.043 0.000 2.179 27 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 27 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 27 G C 0.202 175.089 174.900 -0.022 0.000 0.977 27 G CA 0.237 45.322 45.100 -0.025 0.000 0.641 27 G HN 0.507 nan 8.290 nan 0.000 0.533 28 I N 2.808 123.357 120.570 -0.035 0.000 2.311 28 I HA 0.231 4.401 4.170 0.000 0.000 0.297 28 I C 1.743 177.850 176.117 -0.015 0.000 1.131 28 I CA 0.792 62.078 61.300 -0.023 0.000 1.289 28 I CB 0.672 38.649 38.000 -0.038 0.000 1.446 28 I HN 0.285 nan 8.210 nan 0.000 0.524 29 T N -0.688 113.868 114.554 0.003 0.000 3.023 29 T HA 0.043 4.393 4.350 0.000 0.000 0.253 29 T C 0.665 175.377 174.700 0.021 0.000 1.038 29 T CA -0.255 61.856 62.100 0.018 0.000 0.962 29 T CB 0.004 68.885 68.868 0.023 0.000 1.018 29 T HN 0.330 nan 8.240 nan 0.000 0.521 30 D N 1.861 122.270 120.400 0.015 0.000 2.508 30 D HA 0.337 4.977 4.640 0.000 0.000 0.224 30 D C -0.569 175.737 176.300 0.011 0.000 1.171 30 D CA -0.302 53.706 54.000 0.013 0.000 1.006 30 D CB -0.593 40.217 40.800 0.015 0.000 1.073 30 D HN 0.462 nan 8.370 nan 0.000 0.513 31 L N 2.422 123.649 121.223 0.007 0.000 2.354 31 L HA 0.571 4.911 4.340 0.000 0.000 0.269 31 L C -0.848 176.004 176.870 -0.030 0.000 1.005 31 L CA -1.313 53.526 54.840 -0.001 0.000 0.819 31 L CB 2.174 44.248 42.059 0.026 0.000 1.311 31 L HN 0.107 nan 8.230 nan 0.000 0.423 32 L N 3.595 124.782 121.223 -0.061 0.000 2.441 32 L HA 0.569 4.909 4.340 0.000 0.000 0.270 32 L C -1.128 175.663 176.870 -0.131 0.000 0.973 32 L CA 0.008 54.774 54.840 -0.124 0.000 0.842 32 L CB 1.560 43.498 42.059 -0.202 0.000 1.239 32 L HN 0.388 nan 8.230 nan 0.000 0.406 33 I N 6.241 126.739 120.570 -0.120 0.000 2.312 33 I HA 0.335 4.505 4.170 0.000 0.000 0.290 33 I C -0.624 175.405 176.117 -0.147 0.000 1.008 33 I CA -0.400 60.835 61.300 -0.108 0.000 1.226 33 I CB 1.099 39.056 38.000 -0.071 0.000 1.371 33 I HN 0.438 nan 8.210 nan 0.000 0.468 34 L N 6.359 127.487 121.223 -0.158 0.000 2.262 34 L HA 0.406 4.746 4.340 0.000 0.000 0.288 34 L C -0.124 176.654 176.870 -0.154 0.000 1.035 34 L CA -0.437 54.303 54.840 -0.167 0.000 0.820 34 L CB 1.070 43.025 42.059 -0.174 0.000 1.204 34 L HN 0.527 nan 8.230 nan 0.000 0.424 35 E N 2.463 122.564 120.200 -0.165 0.000 2.133 35 E HA 0.461 4.811 4.350 0.000 0.000 0.274 35 E C 0.501 176.932 176.600 -0.281 0.000 0.930 35 E CA -0.238 56.037 56.400 -0.209 0.000 0.770 35 E CB 1.984 31.570 29.700 -0.189 0.000 1.104 35 E HN 0.562 nan 8.360 nan 0.000 0.403 36 A N 3.674 126.240 122.820 -0.423 0.000 1.892 36 A HA -0.099 4.221 4.320 0.000 0.000 0.218 36 A C 1.385 178.606 177.584 -0.606 0.000 1.188 36 A CA 2.039 53.672 52.037 -0.674 0.000 0.631 36 A CB -1.275 16.915 19.000 -1.350 0.000 0.822 36 A HN 0.752 nan 8.150 nan 0.000 0.447 37 T N -1.837 112.387 114.554 -0.550 0.000 2.771 37 T HA 0.334 4.684 4.350 0.000 0.000 0.290 37 T C 0.351 174.929 174.700 -0.205 0.000 1.005 37 T CA 0.223 62.121 62.100 -0.337 0.000 0.944 37 T CB 0.631 69.243 68.868 -0.426 0.000 1.147 37 T HN 0.387 nan 8.240 nan 0.000 0.534 38 D N -0.572 119.801 120.400 -0.045 0.000 2.370 38 D HA 0.069 4.709 4.640 0.000 0.000 0.230 38 D C 0.622 177.005 176.300 0.138 0.000 1.143 38 D CA -0.263 53.769 54.000 0.054 0.000 0.834 38 D CB -0.661 40.214 40.800 0.124 0.000 0.944 38 D HN 0.861 nan 8.370 nan 0.000 0.504 39 H N -1.533 117.559 119.070 0.036 0.000 2.948 39 H HA 0.448 5.004 4.556 0.000 0.000 0.315 39 H C -0.566 174.785 175.328 0.039 0.000 1.360 39 H CA -1.145 54.959 56.048 0.093 0.000 1.125 39 H CB 0.649 30.522 29.762 0.184 0.000 1.844 39 H HN 0.002 nan 8.280 nan 0.000 0.529 40 I N -2.757 117.876 120.570 0.104 0.000 2.947 40 I HA 0.717 4.887 4.170 0.000 0.000 0.314 40 I C 0.969 177.137 176.117 0.083 0.000 1.028 40 I CA -0.164 61.089 61.300 -0.079 0.000 1.077 40 I CB 1.826 39.649 38.000 -0.296 0.000 1.274 40 I HN 0.946 nan 8.210 nan 0.000 0.485 41 G N 1.150 109.975 108.800 0.043 0.000 2.391 41 G HA2 0.048 4.008 3.960 0.000 0.000 0.204 41 G HA3 0.048 4.008 3.960 0.000 0.000 0.204 41 G C 0.935 175.961 174.900 0.209 0.000 1.012 41 G CA 0.080 45.277 45.100 0.162 0.000 0.651 41 G HN 2.024 nan 8.290 nan 0.000 0.494 42 G N 0.690 109.639 108.800 0.248 0.000 2.629 42 G HA2 -0.391 3.569 3.960 0.000 0.000 0.313 42 G HA3 -0.391 3.569 3.960 0.000 0.000 0.313 42 G C 0.934 176.025 174.900 0.320 0.000 1.217 42 G CA 1.465 46.782 45.100 0.363 0.000 0.994 42 G HN 1.196 nan 8.290 nan 0.000 0.549 43 R N 0.317 120.933 120.500 0.193 0.000 2.357 43 R HA 0.168 4.508 4.340 0.000 0.000 0.202 43 R C 0.910 177.223 176.300 0.022 0.000 1.047 43 R CA 0.625 56.685 56.100 -0.068 0.000 1.034 43 R CB -0.186 29.980 30.300 -0.223 0.000 0.875 43 R HN 0.434 nan 8.270 nan 0.000 0.473 44 M N 0.250 119.928 119.600 0.130 0.000 2.055 44 M HA 0.199 4.679 4.480 0.000 0.000 0.347 44 M C -0.989 175.515 176.300 0.340 0.000 1.123 44 M CA -0.276 55.097 55.300 0.122 0.000 1.035 44 M CB 1.376 33.959 32.600 -0.029 0.000 1.484 44 M HN -0.056 nan 8.290 nan 0.000 0.428 45 H N 2.607 121.813 119.070 0.228 0.000 3.151 45 H HA 0.333 4.889 4.556 0.000 0.000 0.333 45 H C -1.551 173.885 175.328 0.180 0.000 1.093 45 H CA -0.972 55.209 56.048 0.222 0.000 1.342 45 H CB 1.404 31.334 29.762 0.280 0.000 1.983 45 H HN 0.640 nan 8.280 nan 0.000 0.503 46 K N 2.431 122.585 120.400 -0.409 0.000 2.177 46 K HA 0.759 5.079 4.320 0.000 0.000 0.238 46 K C -0.799 175.574 176.600 -0.378 0.000 1.015 46 K CA -0.816 55.311 56.287 -0.267 0.000 0.922 46 K CB 2.165 34.569 32.500 -0.160 0.000 1.127 46 K HN 0.415 nan 8.250 nan 0.000 0.469 47 T N -0.363 114.067 114.554 -0.207 0.000 2.840 47 T HA 0.157 4.507 4.350 0.000 0.000 0.317 47 T C -1.740 172.885 174.700 -0.126 0.000 1.401 47 T CA -0.889 61.117 62.100 -0.157 0.000 1.028 47 T CB 1.311 70.125 68.868 -0.091 0.000 1.317 47 T HN 0.715 nan 8.240 nan 0.000 0.495 48 N N 2.506 121.157 118.700 -0.082 0.000 2.458 48 N HA 0.331 5.071 4.740 0.000 0.000 0.270 48 N C -1.489 174.016 175.510 -0.009 0.000 1.102 48 N CA 0.010 53.018 53.050 -0.069 0.000 0.967 48 N CB 0.431 38.879 38.487 -0.065 0.000 1.078 48 N HN 0.487 nan 8.380 nan 0.000 0.471 49 F N 3.456 123.268 119.950 -0.230 0.000 2.536 49 F HA 0.478 5.005 4.527 0.000 0.000 0.322 49 F C 0.394 176.087 175.800 -0.178 0.000 1.144 49 F CA -0.518 57.352 58.000 -0.217 0.000 0.924 49 F CB 0.943 39.741 39.000 -0.336 0.000 1.181 49 F HN 0.640 nan 8.300 nan 0.000 0.438 50 A N 3.967 126.351 122.820 -0.726 0.000 2.783 50 A HA 0.117 4.437 4.320 0.000 0.000 0.292 50 A C 1.714 179.101 177.584 -0.328 0.000 1.495 50 A CA 1.575 53.223 52.037 -0.649 0.000 0.787 50 A CB -2.150 16.240 19.000 -1.017 0.000 1.017 50 A HN 2.716 nan 8.150 nan 0.000 0.516 51 G N -2.371 106.298 108.800 -0.218 0.000 2.195 51 G HA2 -0.115 3.845 3.960 0.000 0.000 0.246 51 G HA3 -0.115 3.845 3.960 0.000 0.000 0.246 51 G C 0.391 175.217 174.900 -0.124 0.000 0.984 51 G CA 0.711 45.727 45.100 -0.141 0.000 0.633 51 G HN 2.516 nan 8.290 nan 0.000 0.525 52 I N -2.646 117.826 120.570 -0.162 0.000 2.892 52 I HA 0.791 4.961 4.170 0.000 0.000 0.306 52 I C -0.820 175.184 176.117 -0.189 0.000 1.078 52 I CA -1.600 59.600 61.300 -0.166 0.000 1.032 52 I CB 1.781 39.632 38.000 -0.248 0.000 1.229 52 I HN -0.142 nan 8.210 nan 0.000 0.435 53 N N 3.374 121.983 118.700 -0.152 0.000 2.472 53 N HA 0.555 5.295 4.740 0.000 0.000 0.277 53 N C -0.575 174.805 175.510 -0.217 0.000 1.081 53 N CA -0.296 52.664 53.050 -0.149 0.000 0.973 53 N CB 1.787 40.227 38.487 -0.078 0.000 1.105 53 N HN 0.618 nan 8.380 nan 0.000 0.470 54 V N -0.930 118.809 119.914 -0.292 0.000 3.074 54 V HA 0.599 4.719 4.120 0.000 0.000 0.314 54 V C -0.176 175.814 176.094 -0.174 0.000 1.117 54 V CA -0.978 61.105 62.300 -0.361 0.000 1.014 54 V CB 2.342 33.586 31.823 -0.965 0.000 1.057 54 V HN 0.322 nan 8.190 nan 0.000 0.438 55 E N 1.861 122.069 120.200 0.014 0.000 2.229 55 E HA 0.423 4.773 4.350 0.000 0.000 0.283 55 E C 0.480 177.242 176.600 0.270 0.000 1.030 55 E CA -0.222 56.261 56.400 0.139 0.000 0.836 55 E CB 1.952 31.759 29.700 0.177 0.000 1.068 55 E HN 0.726 nan 8.360 nan 0.000 0.401 56 L N 1.317 122.726 121.223 0.311 0.000 2.270 56 L HA 0.063 4.403 4.340 0.000 0.000 0.210 56 L C 1.459 178.759 176.870 0.716 0.000 1.104 56 L CA 0.896 56.037 54.840 0.501 0.000 0.804 56 L CB 0.007 42.355 42.059 0.482 0.000 0.937 56 L HN 0.504 nan 8.230 nan 0.000 0.450 57 G N -0.730 108.396 108.800 0.543 0.000 3.410 57 G HA2 0.522 4.482 3.960 0.000 0.000 0.189 57 G HA3 0.522 4.482 3.960 0.000 0.000 0.189 57 G C -0.213 174.812 174.900 0.208 0.000 1.404 57 G CA 0.199 45.446 45.100 0.246 0.000 0.898 57 G HN 0.178 nan 8.290 nan 0.000 0.650 58 A N -0.631 122.255 122.820 0.109 0.000 2.555 58 A HA 0.337 4.657 4.320 0.000 0.000 0.233 58 A C 0.625 178.421 177.584 0.352 0.000 1.060 58 A CA 1.095 53.234 52.037 0.171 0.000 0.759 58 A CB -0.027 18.960 19.000 -0.022 0.000 0.995 58 A HN 0.739 nan 8.150 nan 0.000 0.506 59 N N -0.412 118.518 118.700 0.383 0.000 2.028 59 N HA 0.112 4.852 4.740 0.000 0.000 0.230 59 N C -0.660 174.682 175.510 -0.280 0.000 1.354 59 N CA -0.285 52.740 53.050 -0.041 0.000 0.855 59 N CB 0.344 38.559 38.487 -0.453 0.000 1.111 59 N HN 0.758 nan 8.380 nan 0.000 0.480 60 W N 1.572 122.942 121.300 0.116 0.000 2.719 60 W HA 0.541 5.201 4.660 0.000 0.000 0.352 60 W C -0.681 175.965 176.519 0.211 0.000 1.085 60 W CA -0.527 56.880 57.345 0.104 0.000 1.187 60 W CB 1.463 31.042 29.460 0.198 0.000 1.417 60 W HN -0.410 nan 8.180 nan 0.000 0.557 61 V N 2.445 122.606 119.914 0.412 0.000 2.333 61 V HA 0.144 4.264 4.120 0.000 0.000 0.274 61 V C -0.029 176.266 176.094 0.336 0.000 1.028 61 V CA -0.463 62.069 62.300 0.387 0.000 0.851 61 V CB 0.863 32.906 31.823 0.367 0.000 1.000 61 V HN 0.367 nan 8.190 nan 0.000 0.456 62 E N 3.424 123.783 120.200 0.264 0.000 2.175 62 E HA 0.607 4.957 4.350 0.000 0.000 0.278 62 E C 0.447 176.914 176.600 -0.221 0.000 0.969 62 E CA -0.275 56.178 56.400 0.090 0.000 0.796 62 E CB 1.858 31.602 29.700 0.074 0.000 1.104 62 E HN 0.966 nan 8.360 nan 0.000 0.395 63 G N 1.463 110.151 108.800 -0.187 0.000 2.830 63 G HA2 -0.107 3.853 3.960 0.000 0.000 0.298 63 G HA3 -0.107 3.853 3.960 0.000 0.000 0.298 63 G C -0.659 174.159 174.900 -0.137 0.000 1.031 63 G CA -0.548 44.414 45.100 -0.230 0.000 1.179 63 G HN 0.339 nan 8.290 nan 0.000 0.527 64 V N 2.412 122.279 119.914 -0.078 0.000 3.049 64 V HA 0.742 4.862 4.120 0.000 0.000 0.309 64 V C 0.611 176.653 176.094 -0.088 0.000 1.148 64 V CA -0.453 61.706 62.300 -0.236 0.000 0.990 64 V CB 2.045 33.527 31.823 -0.568 0.000 1.039 64 V HN 0.970 nan 8.190 nan 0.000 0.430 65 N N 0.858 119.488 118.700 -0.117 0.000 2.818 65 N HA -0.130 4.610 4.740 0.000 0.000 0.250 65 N C 0.178 175.700 175.510 0.021 0.000 1.108 65 N CA 1.189 54.225 53.050 -0.023 0.000 0.745 65 N CB -0.963 37.535 38.487 0.017 0.000 1.104 65 N HN 1.098 nan 8.380 nan 0.000 0.557 66 G N -0.889 107.932 108.800 0.035 0.000 2.736 66 G HA2 0.583 4.543 3.960 0.000 0.000 0.229 66 G HA3 0.583 4.543 3.960 0.000 0.000 0.229 66 G C 1.102 176.034 174.900 0.053 0.000 1.380 66 G CA 0.081 45.212 45.100 0.051 0.000 1.040 66 G HN 0.130 nan 8.290 nan 0.000 0.568 67 G N -1.142 107.685 108.800 0.045 0.000 2.443 67 G HA2 0.091 4.051 3.960 0.000 0.000 0.219 67 G HA3 0.091 4.051 3.960 0.000 0.000 0.219 67 G C 0.753 175.693 174.900 0.066 0.000 1.131 67 G CA 0.653 45.777 45.100 0.040 0.000 0.775 67 G HN 0.432 nan 8.290 nan 0.000 0.547 68 K N -0.950 119.523 120.400 0.122 0.000 2.395 68 K HA 0.518 4.839 4.320 0.000 0.000 0.247 68 K C -1.238 175.511 176.600 0.248 0.000 0.973 68 K CA -1.103 55.297 56.287 0.189 0.000 0.828 68 K CB 2.190 34.838 32.500 0.246 0.000 1.272 68 K HN 0.023 nan 8.250 nan 0.000 0.439 69 M N 2.813 122.492 119.600 0.132 0.000 2.105 69 M HA 0.135 4.615 4.480 0.000 0.000 0.350 69 M C -0.395 175.689 176.300 -0.359 0.000 1.308 69 M CA -0.330 54.953 55.300 -0.028 0.000 1.108 69 M CB 0.212 32.801 32.600 -0.018 0.000 1.622 69 M HN 0.370 nan 8.290 nan 0.000 0.468 70 N N 7.254 125.539 118.700 -0.692 0.000 2.452 70 N HA 0.097 4.837 4.740 0.000 0.000 0.266 70 N C -1.957 173.165 175.510 -0.646 0.000 1.209 70 N CA -1.356 50.860 53.050 -1.390 0.000 0.929 70 N CB 0.947 38.847 38.487 -0.978 0.000 1.063 70 N HN 0.453 nan 8.380 nan 0.000 0.472 71 P HA -0.152 nan 4.420 nan 0.000 0.218 71 P C 1.359 178.437 177.300 -0.371 0.000 1.146 71 P CA 0.874 63.759 63.100 -0.358 0.000 0.813 71 P CB 0.371 31.890 31.700 -0.301 0.000 0.778 72 I N -1.893 118.479 120.570 -0.329 0.000 2.617 72 I HA -0.111 4.059 4.170 0.000 0.000 0.256 72 I C 2.499 178.580 176.117 -0.061 0.000 1.167 72 I CA 0.445 61.633 61.300 -0.187 0.000 1.469 72 I CB -1.549 36.445 38.000 -0.011 0.000 1.098 72 I HN 0.119 nan 8.210 nan 0.000 0.436 73 W N 3.697 124.840 121.300 -0.261 0.000 2.317 73 W HA -0.201 4.459 4.660 0.000 0.000 0.318 73 W C -0.764 175.630 176.519 -0.208 0.000 1.227 73 W CA 1.748 58.955 57.345 -0.230 0.000 1.269 73 W CB -1.333 27.970 29.460 -0.261 0.000 1.155 73 W HN 0.080 nan 8.180 nan 0.000 0.484 74 P HA -0.190 nan 4.420 nan 0.000 0.217 74 P C 1.657 178.704 177.300 -0.420 0.000 1.150 74 P CA 2.105 64.951 63.100 -0.423 0.000 0.832 74 P CB -0.337 31.230 31.700 -0.221 0.000 0.787 75 I N -1.435 118.938 120.570 -0.328 0.000 2.202 75 I HA -0.187 3.983 4.170 0.000 0.000 0.242 75 I C 2.191 178.093 176.117 -0.359 0.000 1.091 75 I CA 1.289 62.387 61.300 -0.337 0.000 1.368 75 I CB -0.798 37.061 38.000 -0.234 0.000 1.058 75 I HN -0.167 nan 8.210 nan 0.000 0.410 76 V N 1.016 120.724 119.914 -0.343 0.000 2.270 76 V HA -0.257 3.864 4.120 0.000 0.000 0.245 76 V C 2.191 177.937 176.094 -0.581 0.000 1.043 76 V CA 2.355 64.437 62.300 -0.363 0.000 1.014 76 V CB -0.807 30.859 31.823 -0.262 0.000 0.645 76 V HN 0.430 nan 8.190 nan 0.000 0.447 77 N N -0.518 117.559 118.700 -1.038 0.000 2.300 77 N HA -0.083 4.657 4.740 0.000 0.000 0.179 77 N C 1.784 176.909 175.510 -0.640 0.000 1.016 77 N CA 1.569 53.951 53.050 -1.113 0.000 0.876 77 N CB 0.128 37.357 38.487 -2.096 0.000 0.979 77 N HN 0.448 nan 8.380 nan 0.000 0.432 78 S N -1.705 113.660 115.700 -0.558 0.000 2.738 78 S HA 0.073 4.543 4.470 0.000 0.000 0.216 78 S C 1.781 176.204 174.600 -0.295 0.000 0.968 78 S CA 0.610 58.595 58.200 -0.358 0.000 0.879 78 S CB -0.591 62.429 63.200 -0.301 0.000 0.837 78 S HN 0.238 nan 8.310 nan 0.000 0.622 79 T N 3.438 117.799 114.554 -0.321 0.000 2.635 79 T HA -0.024 4.326 4.350 0.000 0.000 0.267 79 T C 1.615 176.130 174.700 -0.307 0.000 1.040 79 T CA 1.380 63.286 62.100 -0.323 0.000 1.156 79 T CB -0.446 68.139 68.868 -0.472 0.000 0.863 79 T HN 0.185 nan 8.240 nan 0.000 0.430 80 L N -0.394 120.637 121.223 -0.321 0.000 2.513 80 L HA 0.271 4.611 4.340 0.000 0.000 0.222 80 L C 0.618 177.378 176.870 -0.183 0.000 1.096 80 L CA 0.049 54.753 54.840 -0.227 0.000 0.857 80 L CB -0.157 41.786 42.059 -0.193 0.000 1.026 80 L HN 0.165 nan 8.230 nan 0.000 0.469 81 K N 1.375 121.637 120.400 -0.231 0.000 3.150 81 K HA -0.157 4.163 4.320 0.000 0.000 0.267 81 K C -0.465 176.039 176.600 -0.160 0.000 1.028 81 K CA 0.237 56.404 56.287 -0.201 0.000 0.753 81 K CB -1.850 30.561 32.500 -0.148 0.000 1.288 81 K HN 0.274 nan 8.250 nan 0.000 0.473 82 L N 0.855 121.975 121.223 -0.171 0.000 2.380 82 L HA 0.201 4.541 4.340 0.000 0.000 0.273 82 L C 1.173 177.981 176.870 -0.102 0.000 1.138 82 L CA -0.408 54.369 54.840 -0.106 0.000 0.832 82 L CB 0.543 42.550 42.059 -0.087 0.000 1.124 82 L HN 0.228 nan 8.230 nan 0.000 0.454 83 R N 3.178 123.645 120.500 -0.054 0.000 2.538 83 R HA 0.052 4.392 4.340 0.000 0.000 0.282 83 R C -0.580 175.697 176.300 -0.039 0.000 1.009 83 R CA 0.269 56.330 56.100 -0.065 0.000 1.063 83 R CB 0.190 30.502 30.300 0.021 0.000 0.945 83 R HN 0.913 nan 8.270 nan 0.000 0.414 84 N N 2.016 120.600 118.700 -0.193 0.000 2.927 84 N HA 0.414 5.154 4.740 0.000 0.000 0.248 84 N C -1.798 173.514 175.510 -0.330 0.000 1.443 84 N CA -0.830 52.222 53.050 0.002 0.000 0.870 84 N CB 1.021 39.621 38.487 0.188 0.000 1.444 84 N HN 0.280 nan 8.380 nan 0.000 0.519 85 F N -0.910 119.232 119.950 0.321 0.000 2.588 85 F HA 0.485 5.012 4.527 0.000 0.000 0.314 85 F C 0.304 176.197 175.800 0.156 0.000 1.134 85 F CA -0.801 57.341 58.000 0.235 0.000 0.961 85 F CB 2.161 41.217 39.000 0.094 0.000 1.239 85 F HN 0.440 nan 8.300 nan 0.000 0.448 86 R N 1.513 122.047 120.500 0.057 0.000 2.537 86 R HA 0.374 4.714 4.340 0.000 0.000 0.280 86 R C -0.463 175.814 176.300 -0.039 0.000 1.058 86 R CA 0.093 55.891 56.100 -0.504 0.000 1.057 86 R CB 0.625 30.579 30.300 -0.577 0.000 0.973 86 R HN 0.720 nan 8.270 nan 0.000 0.438 87 S N 2.578 118.316 115.700 0.064 0.000 2.537 87 S HA 0.069 4.539 4.470 0.000 0.000 0.275 87 S C -0.552 173.967 174.600 -0.136 0.000 1.272 87 S CA -0.573 57.697 58.200 0.116 0.000 1.050 87 S CB 1.250 64.611 63.200 0.269 0.000 0.961 87 S HN 0.535 nan 8.310 nan 0.000 0.496 88 D N 1.046 121.361 120.400 -0.142 0.000 2.408 88 D HA 0.318 4.958 4.640 0.000 0.000 0.243 88 D C -0.664 175.533 176.300 -0.172 0.000 1.075 88 D CA -0.694 53.258 54.000 -0.080 0.000 0.832 88 D CB 0.526 41.383 40.800 0.096 0.000 1.162 88 D HN 0.388 nan 8.370 nan 0.000 0.515 89 F N 1.269 121.303 119.950 0.139 0.000 2.664 89 F HA 0.147 4.674 4.527 0.000 0.000 0.303 89 F C 1.690 177.529 175.800 0.064 0.000 1.092 89 F CA -0.485 57.562 58.000 0.079 0.000 1.305 89 F CB 0.481 39.457 39.000 -0.040 0.000 1.054 89 F HN 0.253 nan 8.300 nan 0.000 0.565 90 D N -0.212 120.301 120.400 0.188 0.000 2.265 90 D HA -0.197 4.443 4.640 0.000 0.000 0.208 90 D C 1.035 177.204 176.300 -0.218 0.000 0.977 90 D CA 1.528 55.491 54.000 -0.062 0.000 0.871 90 D CB -0.215 40.446 40.800 -0.231 0.000 0.925 90 D HN 0.357 nan 8.370 nan 0.000 0.485 91 Y N 0.082 120.424 120.300 0.070 0.000 2.571 91 Y HA 0.270 4.820 4.550 0.000 0.000 0.275 91 Y C 1.902 177.839 175.900 0.061 0.000 1.179 91 Y CA -0.336 57.798 58.100 0.057 0.000 1.242 91 Y CB -0.301 38.194 38.460 0.059 0.000 1.126 91 Y HN -0.117 nan 8.280 nan 0.000 0.524 92 L N -0.128 121.189 121.223 0.157 0.000 2.042 92 L HA -0.288 4.052 4.340 0.000 0.000 0.210 92 L C 2.542 179.441 176.870 0.047 0.000 1.076 92 L CA 1.399 56.290 54.840 0.085 0.000 0.749 92 L CB -0.512 41.500 42.059 -0.080 0.000 0.893 92 L HN 0.390 nan 8.230 nan 0.000 0.432 93 A N -0.939 121.885 122.820 0.007 0.000 2.131 93 A HA -0.241 4.079 4.320 0.000 0.000 0.220 93 A C 2.024 179.626 177.584 0.030 0.000 1.158 93 A CA 1.444 53.475 52.037 -0.010 0.000 0.665 93 A CB -0.373 18.604 19.000 -0.038 0.000 0.795 93 A HN 0.566 nan 8.150 nan 0.000 0.460 94 Q N -0.823 119.018 119.800 0.068 0.000 2.360 94 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 94 Q C -0.166 175.855 176.000 0.034 0.000 0.915 94 Q CA 0.027 55.868 55.803 0.063 0.000 0.943 94 Q CB 0.267 29.075 28.738 0.116 0.000 1.064 94 Q HN 0.583 nan 8.270 nan 0.000 0.511 95 N N 0.168 118.910 118.700 0.069 0.000 2.536 95 N HA 0.136 4.876 4.740 0.000 0.000 0.286 95 N C -1.305 174.300 175.510 0.157 0.000 1.577 95 N CA 0.128 53.239 53.050 0.101 0.000 0.883 95 N CB 1.913 40.560 38.487 0.266 0.000 1.390 95 N HN -0.109 nan 8.380 nan 0.000 0.491 96 V N 2.092 122.043 119.914 0.060 0.000 2.350 96 V HA 0.330 4.450 4.120 0.000 0.000 0.276 96 V C -0.430 175.762 176.094 0.164 0.000 1.028 96 V CA -0.551 61.861 62.300 0.186 0.000 0.860 96 V CB 0.159 32.060 31.823 0.130 0.000 0.990 96 V HN 0.125 nan 8.190 nan 0.000 0.453 97 Y N 3.409 123.863 120.300 0.256 0.000 2.299 97 Y HA 0.354 4.904 4.550 0.000 0.000 0.326 97 Y C 1.019 177.026 175.900 0.179 0.000 1.164 97 Y CA -0.565 57.638 58.100 0.173 0.000 1.234 97 Y CB 0.769 39.306 38.460 0.129 0.000 1.219 97 Y HN 0.474 nan 8.280 nan 0.000 0.497 98 K N 2.043 122.488 120.400 0.074 0.000 2.326 98 K HA -0.020 4.300 4.320 0.000 0.000 0.275 98 K C 1.035 177.686 176.600 0.086 0.000 1.018 98 K CA -0.260 55.975 56.287 -0.087 0.000 0.962 98 K CB 0.855 33.148 32.500 -0.346 0.000 0.953 98 K HN 0.810 nan 8.250 nan 0.000 0.475 99 E N 1.952 122.163 120.200 0.018 0.000 2.130 99 E HA -0.246 4.104 4.350 0.000 0.000 0.196 99 E C 0.070 176.805 176.600 0.225 0.000 0.998 99 E CA 1.440 57.873 56.400 0.055 0.000 0.806 99 E CB 0.254 29.964 29.700 0.017 0.000 0.738 99 E HN 0.445 nan 8.360 nan 0.000 0.459 100 D N -0.613 119.847 120.400 0.100 0.000 2.525 100 D HA 0.230 4.870 4.640 0.000 0.000 0.229 100 D C -0.437 175.883 176.300 0.033 0.000 1.202 100 D CA 0.603 54.646 54.000 0.073 0.000 0.828 100 D CB 0.796 41.630 40.800 0.057 0.000 1.008 100 D HN 0.263 nan 8.370 nan 0.000 0.493 101 G N -0.074 108.751 108.800 0.043 0.000 3.313 101 G HA2 0.404 4.364 3.960 0.000 0.000 0.659 101 G HA3 0.404 4.364 3.960 0.000 0.000 0.659 101 G C 0.236 175.115 174.900 -0.036 0.000 1.286 101 G CA -0.389 44.715 45.100 0.006 0.000 1.077 101 G HN 0.469 nan 8.290 nan 0.000 0.551 102 G N -0.672 108.128 108.800 -0.001 0.000 2.860 102 G HA2 0.360 4.320 3.960 0.000 0.000 0.553 102 G HA3 0.360 4.320 3.960 0.000 0.000 0.553 102 G C 0.573 175.329 174.900 -0.241 0.000 1.439 102 G CA 0.311 45.361 45.100 -0.084 0.000 0.879 102 G HN 2.393 nan 8.290 nan 0.000 0.545 103 V N -1.775 117.914 119.914 -0.376 0.000 2.997 103 V HA 0.778 4.898 4.120 0.000 0.000 0.311 103 V C 0.603 176.568 176.094 -0.214 0.000 1.066 103 V CA -1.256 60.808 62.300 -0.394 0.000 1.039 103 V CB 1.187 32.726 31.823 -0.473 0.000 1.081 103 V HN 0.892 nan 8.190 nan 0.000 0.467 104 Y N 0.399 120.645 120.300 -0.091 0.000 2.298 104 Y HA 0.330 4.880 4.550 0.000 0.000 0.329 104 Y C 0.848 176.758 175.900 0.017 0.000 1.293 104 Y CA 0.468 58.573 58.100 0.008 0.000 1.388 104 Y CB 0.500 39.022 38.460 0.104 0.000 1.309 104 Y HN 0.956 nan 8.280 nan 0.000 0.544 105 D N 1.001 121.551 120.400 0.250 0.000 2.458 105 D HA -0.076 4.564 4.640 0.000 0.000 0.243 105 D C 1.100 177.502 176.300 0.169 0.000 1.146 105 D CA 0.254 54.351 54.000 0.162 0.000 0.877 105 D CB 0.679 41.569 40.800 0.149 0.000 1.176 105 D HN 0.692 nan 8.370 nan 0.000 0.461 106 E N 2.571 122.827 120.200 0.093 0.000 2.110 106 E HA -0.262 4.088 4.350 0.000 0.000 0.193 106 E C 0.673 177.299 176.600 0.043 0.000 0.988 106 E CA 1.273 57.708 56.400 0.058 0.000 0.804 106 E CB 0.156 29.881 29.700 0.041 0.000 0.745 106 E HN 0.609 nan 8.360 nan 0.000 0.458 107 D N -0.285 120.154 120.400 0.065 0.000 2.149 107 D HA -0.160 4.480 4.640 0.000 0.000 0.201 107 D C 1.732 178.072 176.300 0.066 0.000 0.972 107 D CA 0.794 54.824 54.000 0.050 0.000 0.835 107 D CB -0.382 40.450 40.800 0.052 0.000 0.966 107 D HN 0.293 nan 8.370 nan 0.000 0.476 108 Y N 2.363 122.667 120.300 0.006 0.000 2.128 108 Y HA -0.238 4.313 4.550 0.000 0.000 0.284 108 Y C 2.206 178.085 175.900 -0.035 0.000 1.154 108 Y CA 1.029 59.127 58.100 -0.002 0.000 1.149 108 Y CB -0.569 37.908 38.460 0.029 0.000 0.976 108 Y HN -0.230 nan 8.280 nan 0.000 0.505 109 V N 0.477 120.247 119.914 -0.241 0.000 2.295 109 V HA -0.315 3.805 4.120 0.000 0.000 0.246 109 V C 2.371 178.315 176.094 -0.251 0.000 1.049 109 V CA 2.196 64.294 62.300 -0.337 0.000 1.024 109 V CB -0.987 30.743 31.823 -0.155 0.000 0.648 109 V HN 0.359 nan 8.190 nan 0.000 0.447 110 Q N 0.464 120.179 119.800 -0.141 0.000 2.181 110 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 110 Q C 2.122 178.047 176.000 -0.126 0.000 0.980 110 Q CA 1.798 57.533 55.803 -0.113 0.000 0.862 110 Q CB -0.299 28.396 28.738 -0.071 0.000 0.905 110 Q HN 0.603 nan 8.270 nan 0.000 0.429 111 K N -0.538 119.777 120.400 -0.142 0.000 2.026 111 K HA -0.098 4.223 4.320 0.000 0.000 0.208 111 K C 2.097 178.602 176.600 -0.158 0.000 1.048 111 K CA 1.197 57.411 56.287 -0.121 0.000 0.929 111 K CB -0.091 32.359 32.500 -0.084 0.000 0.713 111 K HN 0.136 nan 8.250 nan 0.000 0.439 112 R N 0.837 121.174 120.500 -0.272 0.000 2.096 112 R HA -0.060 4.280 4.340 0.000 0.000 0.235 112 R C 2.293 178.500 176.300 -0.155 0.000 1.127 112 R CA 1.114 57.065 56.100 -0.248 0.000 0.968 112 R CB -0.586 29.474 30.300 -0.400 0.000 0.861 112 R HN 0.298 nan 8.270 nan 0.000 0.440 113 I N 0.920 121.399 120.570 -0.151 0.000 2.252 113 I HA -0.228 3.942 4.170 0.000 0.000 0.245 113 I C 2.140 178.213 176.117 -0.075 0.000 1.102 113 I CA 1.307 62.548 61.300 -0.098 0.000 1.385 113 I CB -0.265 37.676 38.000 -0.098 0.000 1.064 113 I HN 0.198 nan 8.210 nan 0.000 0.414 114 E N 0.476 120.629 120.200 -0.078 0.000 2.077 114 E HA -0.239 4.111 4.350 0.000 0.000 0.193 114 E C 2.166 178.736 176.600 -0.050 0.000 0.989 114 E CA 0.968 57.332 56.400 -0.060 0.000 0.800 114 E CB -0.101 29.565 29.700 -0.057 0.000 0.746 114 E HN 0.266 nan 8.360 nan 0.000 0.452 115 L N 0.986 122.176 121.223 -0.055 0.000 2.012 115 L HA -0.152 4.188 4.340 0.000 0.000 0.210 115 L C 2.265 179.121 176.870 -0.023 0.000 1.073 115 L CA 2.106 56.921 54.840 -0.040 0.000 0.748 115 L CB -1.258 40.773 42.059 -0.047 0.000 0.891 115 L HN 0.060 nan 8.230 nan 0.000 0.431 116 A N -0.695 122.113 122.820 -0.021 0.000 1.902 116 A HA -0.209 4.111 4.320 0.000 0.000 0.217 116 A C 1.929 179.522 177.584 0.015 0.000 1.181 116 A CA 1.708 53.754 52.037 0.015 0.000 0.623 116 A CB -0.602 18.410 19.000 0.020 0.000 0.818 116 A HN 0.471 nan 8.150 nan 0.000 0.443 117 D N 0.239 120.626 120.400 -0.021 0.000 2.144 117 D HA -0.124 4.516 4.640 0.000 0.000 0.199 117 D C 2.480 178.772 176.300 -0.014 0.000 0.984 117 D CA 1.734 55.715 54.000 -0.031 0.000 0.834 117 D CB -0.352 40.417 40.800 -0.051 0.000 0.955 117 D HN 0.584 nan 8.370 nan 0.000 0.465 118 S N 0.036 115.726 115.700 -0.016 0.000 2.368 118 S HA -0.118 4.352 4.470 0.000 0.000 0.225 118 S C 2.288 176.885 174.600 -0.005 0.000 1.030 118 S CA 0.786 58.977 58.200 -0.016 0.000 0.999 118 S CB -0.751 62.434 63.200 -0.025 0.000 0.844 118 S HN 0.091 nan 8.310 nan 0.000 0.459 119 V N 2.534 122.452 119.914 0.006 0.000 2.332 119 V HA -0.205 3.915 4.120 0.000 0.000 0.248 119 V C 2.834 178.950 176.094 0.037 0.000 1.055 119 V CA 2.273 64.582 62.300 0.016 0.000 1.038 119 V CB -0.863 30.978 31.823 0.030 0.000 0.651 119 V HN 0.634 nan 8.190 nan 0.000 0.450 120 E N 0.110 120.352 120.200 0.071 0.000 2.077 120 E HA -0.264 4.086 4.350 0.000 0.000 0.193 120 E C 2.155 178.782 176.600 0.046 0.000 0.989 120 E CA 1.634 58.096 56.400 0.103 0.000 0.800 120 E CB -0.081 29.704 29.700 0.143 0.000 0.746 120 E HN 0.731 nan 8.360 nan 0.000 0.452 121 E N -0.196 120.013 120.200 0.016 0.000 2.110 121 E HA -0.197 4.153 4.350 0.000 0.000 0.193 121 E C 2.120 178.718 176.600 -0.003 0.000 0.988 121 E CA 1.078 57.478 56.400 -0.001 0.000 0.804 121 E CB -0.056 29.637 29.700 -0.013 0.000 0.745 121 E HN 0.325 nan 8.360 nan 0.000 0.458 122 M N 0.116 119.714 119.600 -0.004 0.000 2.159 122 M HA -0.070 4.410 4.480 0.000 0.000 0.263 122 M C 2.442 178.738 176.300 -0.008 0.000 1.063 122 M CA 1.416 56.711 55.300 -0.009 0.000 1.110 122 M CB -1.372 31.220 32.600 -0.013 0.000 1.374 122 M HN 0.222 nan 8.290 nan 0.000 0.411 123 G N 0.082 108.882 108.800 0.000 0.000 2.422 123 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 123 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 123 G C 1.476 176.368 174.900 -0.013 0.000 1.146 123 G CA 0.702 45.797 45.100 -0.007 0.000 0.769 123 G HN 0.549 nan 8.290 nan 0.000 0.547 124 E N 0.423 120.621 120.200 -0.004 0.000 2.150 124 E HA -0.082 4.268 4.350 0.000 0.000 0.193 124 E C 2.458 179.045 176.600 -0.023 0.000 0.985 124 E CA 0.831 57.224 56.400 -0.013 0.000 0.814 124 E CB -0.065 29.632 29.700 -0.006 0.000 0.752 124 E HN 0.402 nan 8.360 nan 0.000 0.466 125 K N 0.519 120.907 120.400 -0.019 0.000 2.097 125 K HA -0.128 4.192 4.320 0.000 0.000 0.205 125 K C 2.207 178.793 176.600 -0.024 0.000 1.050 125 K CA 0.709 56.983 56.287 -0.022 0.000 0.938 125 K CB -0.122 32.368 32.500 -0.018 0.000 0.718 125 K HN 0.036 nan 8.250 nan 0.000 0.442 126 L N 0.978 122.187 121.223 -0.024 0.000 2.027 126 L HA -0.117 4.223 4.340 0.000 0.000 0.206 126 L C 2.284 179.133 176.870 -0.035 0.000 1.074 126 L CA 1.725 56.550 54.840 -0.025 0.000 0.745 126 L CB -0.810 41.235 42.059 -0.024 0.000 0.898 126 L HN -0.005 nan 8.230 nan 0.000 0.433 127 S N -0.672 115.002 115.700 -0.044 0.000 2.370 127 S HA -0.207 4.263 4.470 0.000 0.000 0.226 127 S C 2.122 176.685 174.600 -0.062 0.000 1.033 127 S CA 1.234 59.397 58.200 -0.061 0.000 1.011 127 S CB -0.520 62.638 63.200 -0.069 0.000 0.852 127 S HN 0.703 nan 8.310 nan 0.000 0.457 128 A N 0.449 123.238 122.820 -0.052 0.000 2.019 128 A HA -0.098 4.222 4.320 0.000 0.000 0.219 128 A C 2.287 179.841 177.584 -0.050 0.000 1.164 128 A CA 2.190 54.195 52.037 -0.054 0.000 0.644 128 A CB -1.121 17.852 19.000 -0.045 0.000 0.805 128 A HN 0.733 nan 8.150 nan 0.000 0.449 129 T N -2.355 112.176 114.554 -0.038 0.000 3.081 129 T HA 0.341 4.692 4.350 0.000 0.000 0.255 129 T C 0.620 175.308 174.700 -0.020 0.000 1.113 129 T CA -0.227 61.856 62.100 -0.029 0.000 1.082 129 T CB -0.542 68.316 68.868 -0.018 0.000 0.939 129 T HN 0.239 nan 8.240 nan 0.000 0.506 130 L N 2.122 123.330 121.223 -0.026 0.000 2.461 130 L HA 0.253 4.593 4.340 0.000 0.000 0.272 130 L C 0.865 177.740 176.870 0.008 0.000 1.197 130 L CA -0.653 54.186 54.840 -0.002 0.000 0.836 130 L CB -0.028 42.018 42.059 -0.022 0.000 1.105 130 L HN 0.333 nan 8.230 nan 0.000 0.477 131 H N 1.559 120.610 119.070 -0.030 0.000 3.094 131 H HA -0.015 4.541 4.556 0.000 0.000 0.320 131 H C 0.919 176.233 175.328 -0.023 0.000 1.000 131 H CA 0.641 56.675 56.048 -0.023 0.000 1.413 131 H CB 1.155 30.909 29.762 -0.015 0.000 1.405 131 H HN 0.713 nan 8.280 nan 0.000 0.586 132 A N 3.305 125.823 122.820 -0.503 0.000 2.076 132 A HA -0.196 4.124 4.320 0.000 0.000 0.220 132 A C 2.390 179.948 177.584 -0.044 0.000 1.160 132 A CA 1.589 53.479 52.037 -0.245 0.000 0.653 132 A CB -0.875 17.972 19.000 -0.256 0.000 0.801 132 A HN 0.816 nan 8.150 nan 0.000 0.455 133 S N -1.779 114.020 115.700 0.165 0.000 2.447 133 S HA 0.245 4.715 4.470 0.000 0.000 0.233 133 S C 1.672 176.393 174.600 0.202 0.000 1.006 133 S CA 1.322 59.684 58.200 0.271 0.000 0.957 133 S CB -0.572 62.861 63.200 0.388 0.000 0.773 133 S HN 1.928 nan 8.310 nan 0.000 0.507 134 G N 1.586 110.482 108.800 0.159 0.000 2.176 134 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 134 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 134 G C 0.895 175.854 174.900 0.099 0.000 0.979 134 G CA 0.269 45.426 45.100 0.096 0.000 0.641 134 G HN 0.523 nan 8.290 nan 0.000 0.530 135 R N 0.164 120.734 120.500 0.118 0.000 2.285 135 R HA 0.031 4.371 4.340 0.000 0.000 0.213 135 R C 0.744 177.062 176.300 0.030 0.000 1.068 135 R CA 1.171 57.306 56.100 0.058 0.000 1.004 135 R CB -0.027 30.278 30.300 0.009 0.000 0.873 135 R HN 0.300 nan 8.270 nan 0.000 0.467 136 D N 0.163 120.589 120.400 0.043 0.000 2.368 136 D HA 0.018 4.658 4.640 0.000 0.000 0.218 136 D C -0.064 176.238 176.300 0.003 0.000 1.112 136 D CA 0.043 54.054 54.000 0.018 0.000 0.834 136 D CB 0.042 40.860 40.800 0.029 0.000 0.953 136 D HN 0.054 nan 8.370 nan 0.000 0.505 137 D N 1.207 121.608 120.400 0.001 0.000 2.354 137 D HA 0.169 4.809 4.640 0.000 0.000 0.238 137 D C 0.443 176.724 176.300 -0.032 0.000 1.250 137 D CA 0.297 54.279 54.000 -0.030 0.000 0.911 137 D CB 0.624 41.401 40.800 -0.037 0.000 1.163 137 D HN 0.019 nan 8.370 nan 0.000 0.456 138 M N -1.354 118.213 119.600 -0.055 0.000 2.721 138 M HA 0.390 4.870 4.480 0.000 0.000 0.271 138 M C -0.607 175.646 176.300 -0.078 0.000 1.259 138 M CA -0.998 54.270 55.300 -0.052 0.000 0.835 138 M CB 1.578 34.150 32.600 -0.048 0.000 1.689 138 M HN 0.259 nan 8.290 nan 0.000 0.470 139 S N 0.366 116.020 115.700 -0.077 0.000 2.614 139 S HA 0.404 4.874 4.470 0.000 0.000 0.265 139 S C 0.927 175.443 174.600 -0.139 0.000 1.303 139 S CA -0.734 57.402 58.200 -0.107 0.000 1.000 139 S CB 0.559 63.704 63.200 -0.090 0.000 0.935 139 S HN 0.759 nan 8.310 nan 0.000 0.551 140 I N 0.558 121.009 120.570 -0.197 0.000 2.361 140 I HA -0.142 4.028 4.170 0.000 0.000 0.251 140 I C 2.337 178.318 176.117 -0.226 0.000 1.133 140 I CA 0.958 62.100 61.300 -0.263 0.000 1.413 140 I CB -0.494 37.233 38.000 -0.455 0.000 1.073 140 I HN 0.617 nan 8.210 nan 0.000 0.424 141 L N 1.390 122.504 121.223 -0.183 0.000 2.046 141 L HA -0.160 4.180 4.340 0.000 0.000 0.208 141 L C 2.593 179.415 176.870 -0.080 0.000 1.077 141 L CA 2.125 56.891 54.840 -0.124 0.000 0.747 141 L CB -0.773 41.234 42.059 -0.087 0.000 0.896 141 L HN 0.175 nan 8.230 nan 0.000 0.432 142 A N -0.490 122.286 122.820 -0.072 0.000 1.908 142 A HA -0.261 4.059 4.320 0.000 0.000 0.218 142 A C 2.376 179.935 177.584 -0.041 0.000 1.181 142 A CA 2.192 54.201 52.037 -0.047 0.000 0.627 142 A CB -0.794 18.179 19.000 -0.045 0.000 0.818 142 A HN 0.584 nan 8.150 nan 0.000 0.445 143 M N -0.257 119.307 119.600 -0.060 0.000 2.117 143 M HA -0.206 4.274 4.480 0.000 0.000 0.262 143 M C 2.072 178.351 176.300 -0.034 0.000 1.065 143 M CA 2.054 57.325 55.300 -0.048 0.000 1.114 143 M CB -0.938 31.620 32.600 -0.070 0.000 1.361 143 M HN 0.592 nan 8.290 nan 0.000 0.408 144 Q N -0.397 119.371 119.800 -0.052 0.000 2.084 144 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 144 Q C 2.153 178.153 176.000 -0.000 0.000 0.978 144 Q CA 1.613 57.400 55.803 -0.027 0.000 0.844 144 Q CB -0.187 28.527 28.738 -0.041 0.000 0.898 144 Q HN 0.562 nan 8.270 nan 0.000 0.426 145 R N 0.241 120.741 120.500 0.000 0.000 2.083 145 R HA -0.175 4.165 4.340 0.000 0.000 0.237 145 R C 2.375 178.714 176.300 0.065 0.000 1.137 145 R CA 1.244 57.359 56.100 0.025 0.000 0.951 145 R CB -0.547 29.759 30.300 0.011 0.000 0.851 145 R HN 0.199 nan 8.270 nan 0.000 0.434 146 L N 1.690 122.943 121.223 0.051 0.000 2.012 146 L HA -0.174 4.166 4.340 0.000 0.000 0.210 146 L C 1.410 178.362 176.870 0.137 0.000 1.073 146 L CA 1.887 56.781 54.840 0.089 0.000 0.748 146 L CB -0.538 41.545 42.059 0.041 0.000 0.891 146 L HN 0.123 nan 8.230 nan 0.000 0.431 147 N N -0.340 118.388 118.700 0.047 0.000 2.416 147 N HA -0.086 4.654 4.740 0.000 0.000 0.177 147 N C 1.419 176.883 175.510 -0.076 0.000 1.036 147 N CA 1.049 54.088 53.050 -0.018 0.000 0.901 147 N CB 0.008 38.480 38.487 -0.024 0.000 0.976 147 N HN 0.612 nan 8.380 nan 0.000 0.444 148 E N -0.390 119.806 120.200 -0.007 0.000 2.452 148 E HA 0.080 4.430 4.350 0.000 0.000 0.197 148 E C -0.650 175.989 176.600 0.065 0.000 1.022 148 E CA -0.095 56.292 56.400 -0.023 0.000 0.890 148 E CB 0.101 29.808 29.700 0.012 0.000 0.918 148 E HN 0.417 nan 8.360 nan 0.000 0.496 149 H N 0.690 119.758 119.070 -0.003 0.000 2.750 149 H HA -0.132 4.424 4.556 0.000 0.000 0.327 149 H C -0.475 174.853 175.328 -0.001 0.000 1.199 149 H CA -0.085 55.961 56.048 -0.003 0.000 1.149 149 H CB -0.906 28.855 29.762 -0.002 0.000 1.543 149 H HN 0.158 nan 8.280 nan 0.000 0.427 150 Q N 0.120 119.986 119.800 0.110 0.000 2.501 150 Q HA 0.226 4.566 4.340 0.000 0.000 0.288 150 Q C -2.145 173.875 176.000 0.033 0.000 1.051 150 Q CA -1.656 54.182 55.803 0.060 0.000 0.788 150 Q CB 2.274 31.041 28.738 0.049 0.000 1.469 150 Q HN 0.123 nan 8.270 nan 0.000 0.416 151 P HA 0.045 nan 4.420 nan 0.000 0.257 151 P C -0.816 176.490 177.300 0.010 0.000 1.325 151 P CA 0.485 63.590 63.100 0.010 0.000 0.850 151 P CB 0.199 31.902 31.700 0.006 0.000 1.324 152 N N -2.565 116.144 118.700 0.015 0.000 2.927 152 N HA 0.483 5.223 4.740 0.000 0.000 0.248 152 N C -0.158 175.361 175.510 0.015 0.000 1.443 152 N CA -0.928 52.129 53.050 0.013 0.000 0.870 152 N CB 0.255 38.751 38.487 0.015 0.000 1.444 152 N HN -0.181 nan 8.380 nan 0.000 0.519 153 G N -1.010 107.797 108.800 0.012 0.000 2.510 153 G HA2 0.506 4.466 3.960 0.000 0.000 0.280 153 G HA3 0.506 4.466 3.960 0.000 0.000 0.280 153 G C -2.440 172.478 174.900 0.029 0.000 1.386 153 G CA -1.622 43.487 45.100 0.016 0.000 1.047 153 G HN 0.514 nan 8.290 nan 0.000 0.527 154 P HA 0.212 nan 4.420 nan 0.000 0.260 154 P C -0.003 177.323 177.300 0.043 0.000 1.172 154 P CA 0.882 64.009 63.100 0.046 0.000 0.760 154 P CB 1.189 32.931 31.700 0.069 0.000 0.773 155 A N 2.130 124.972 122.820 0.036 0.000 2.548 155 A HA 0.216 4.536 4.320 0.000 0.000 0.236 155 A C 0.703 178.306 177.584 0.032 0.000 1.246 155 A CA 0.241 52.298 52.037 0.033 0.000 0.993 155 A CB -0.169 18.849 19.000 0.029 0.000 1.209 155 A HN 0.491 nan 8.150 nan 0.000 0.570 156 T N -3.256 111.317 114.554 0.032 0.000 2.934 156 T HA 0.496 4.846 4.350 0.000 0.000 0.283 156 T C -1.889 172.825 174.700 0.023 0.000 1.005 156 T CA -1.580 60.541 62.100 0.035 0.000 1.041 156 T CB 1.582 70.479 68.868 0.048 0.000 1.042 156 T HN -0.142 nan 8.240 nan 0.000 0.505 157 P HA -0.149 nan 4.420 nan 0.000 0.215 157 P C 1.750 179.033 177.300 -0.028 0.000 1.163 157 P CA 0.756 63.862 63.100 0.011 0.000 0.894 157 P CB -0.124 31.605 31.700 0.048 0.000 0.791 158 V N 0.087 119.950 119.914 -0.084 0.000 2.307 158 V HA -0.232 3.888 4.120 0.000 0.000 0.245 158 V C 1.963 177.989 176.094 -0.113 0.000 1.045 158 V CA 2.176 64.355 62.300 -0.202 0.000 1.024 158 V CB -1.226 30.346 31.823 -0.419 0.000 0.651 158 V HN 0.098 nan 8.190 nan 0.000 0.449 159 D N -0.439 119.919 120.400 -0.069 0.000 2.144 159 D HA -0.162 4.478 4.640 0.000 0.000 0.199 159 D C 2.178 178.492 176.300 0.024 0.000 0.984 159 D CA 1.394 55.375 54.000 -0.031 0.000 0.834 159 D CB -0.186 40.610 40.800 -0.006 0.000 0.955 159 D HN 0.375 nan 8.370 nan 0.000 0.465 160 M N -0.124 119.495 119.600 0.033 0.000 2.132 160 M HA -0.099 4.381 4.480 0.000 0.000 0.263 160 M C 2.382 178.746 176.300 0.107 0.000 1.065 160 M CA 0.715 56.060 55.300 0.076 0.000 1.122 160 M CB -0.140 32.496 32.600 0.059 0.000 1.365 160 M HN -0.116 nan 8.290 nan 0.000 0.411 161 V N 0.039 119.990 119.914 0.060 0.000 2.626 161 V HA -0.150 3.970 4.120 0.000 0.000 0.252 161 V C 2.111 178.297 176.094 0.153 0.000 1.067 161 V CA 1.239 63.592 62.300 0.089 0.000 1.081 161 V CB 0.009 31.855 31.823 0.039 0.000 0.686 161 V HN 0.248 nan 8.190 nan 0.000 0.468 162 V N 0.288 120.258 119.914 0.093 0.000 2.358 162 V HA -0.222 3.898 4.120 0.000 0.000 0.246 162 V C 2.341 178.542 176.094 0.178 0.000 1.047 162 V CA 2.431 64.800 62.300 0.115 0.000 1.035 162 V CB -0.670 31.164 31.823 0.018 0.000 0.658 162 V HN 0.667 nan 8.190 nan 0.000 0.452 163 D N -0.981 119.526 120.400 0.177 0.000 2.104 163 D HA -0.251 4.389 4.640 0.000 0.000 0.194 163 D C 2.004 178.468 176.300 0.273 0.000 0.994 163 D CA 1.624 55.777 54.000 0.255 0.000 0.830 163 D CB -0.230 40.720 40.800 0.251 0.000 0.959 163 D HN 0.537 nan 8.370 nan 0.000 0.452 164 Y N -0.601 119.780 120.300 0.135 0.000 2.181 164 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 164 Y C 2.126 178.060 175.900 0.057 0.000 1.146 164 Y CA 1.804 59.974 58.100 0.117 0.000 1.164 164 Y CB -0.513 38.002 38.460 0.091 0.000 0.982 164 Y HN 0.114 nan 8.280 nan 0.000 0.515 165 Y N 0.959 121.349 120.300 0.150 0.000 2.181 165 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 165 Y C 2.041 177.845 175.900 -0.160 0.000 1.146 165 Y CA 1.954 60.041 58.100 -0.021 0.000 1.164 165 Y CB -0.431 37.981 38.460 -0.080 0.000 0.982 165 Y HN -0.000 nan 8.280 nan 0.000 0.515 166 K N -1.141 118.913 120.400 -0.577 0.000 2.103 166 K HA -0.046 4.274 4.320 0.000 0.000 0.204 166 K C 1.418 177.349 176.600 -1.115 0.000 1.052 166 K CA 1.681 57.355 56.287 -1.021 0.000 0.945 166 K CB -0.143 31.740 32.500 -1.028 0.000 0.722 166 K HN 0.336 nan 8.250 nan 0.000 0.443 167 F N 0.203 119.989 119.950 -0.273 0.000 2.539 167 F HA 0.060 4.587 4.527 0.000 0.000 0.277 167 F C 1.652 177.296 175.800 -0.260 0.000 0.925 167 F CA -0.128 57.753 58.000 -0.198 0.000 1.193 167 F CB -0.194 38.828 39.000 0.035 0.000 1.128 167 F HN -0.160 nan 8.300 nan 0.000 0.740 168 D N -0.187 120.145 120.400 -0.113 0.000 2.182 168 D HA -0.247 4.393 4.640 0.000 0.000 0.201 168 D C 1.674 177.808 176.300 -0.277 0.000 0.986 168 D CA 1.272 55.074 54.000 -0.331 0.000 0.847 168 D CB -0.565 39.639 40.800 -0.993 0.000 0.942 168 D HN 0.253 nan 8.370 nan 0.000 0.467 169 Y N 0.770 120.787 120.300 -0.471 0.000 2.497 169 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 169 Y C 1.940 177.723 175.900 -0.194 0.000 1.137 169 Y CA 1.013 58.978 58.100 -0.224 0.000 1.285 169 Y CB 0.146 38.473 38.460 -0.223 0.000 0.991 169 Y HN -0.120 nan 8.280 nan 0.000 0.556 170 E N -1.182 118.731 120.200 -0.477 0.000 2.206 170 E HA 0.065 4.415 4.350 0.000 0.000 0.195 170 E C 1.347 177.630 176.600 -0.528 0.000 0.935 170 E CA 1.042 57.005 56.400 -0.729 0.000 0.875 170 E CB -0.499 28.482 29.700 -1.198 0.000 0.841 170 E HN 0.383 nan 8.360 nan 0.000 0.477 171 F N -0.335 119.626 119.950 0.018 0.000 2.714 171 F HA 0.415 4.942 4.527 0.000 0.000 0.294 171 F C 1.330 177.302 175.800 0.287 0.000 1.120 171 F CA 0.158 58.235 58.000 0.128 0.000 1.398 171 F CB 0.523 39.577 39.000 0.090 0.000 1.120 171 F HN 0.105 nan 8.300 nan 0.000 0.589 172 A N 0.408 123.444 122.820 0.361 0.000 3.021 172 A HA -0.231 4.089 4.320 0.000 0.000 0.257 172 A C 0.193 177.844 177.584 0.111 0.000 1.277 172 A CA 1.260 53.450 52.037 0.254 0.000 1.012 172 A CB -2.153 16.996 19.000 0.248 0.000 1.147 172 A HN 0.497 nan 8.150 nan 0.000 0.861 173 E N -1.543 118.731 120.200 0.122 0.000 2.433 173 E HA 0.532 4.882 4.350 0.000 0.000 0.278 173 E C -3.118 173.521 176.600 0.065 0.000 0.976 173 E CA -2.329 54.106 56.400 0.058 0.000 0.793 173 E CB 1.860 31.577 29.700 0.029 0.000 1.311 173 E HN 0.157 nan 8.360 nan 0.000 0.460 174 P HA 0.130 nan 4.420 nan 0.000 0.276 174 P C -2.176 175.122 177.300 -0.003 0.000 1.244 174 P CA -1.237 61.886 63.100 0.038 0.000 0.801 174 P CB 0.299 32.022 31.700 0.038 0.000 1.006 175 P HA -0.166 nan 4.420 nan 0.000 0.216 175 P C 1.261 178.471 177.300 -0.149 0.000 1.150 175 P CA 1.662 64.645 63.100 -0.195 0.000 0.837 175 P CB -0.189 31.308 31.700 -0.338 0.000 0.786 176 R N -0.942 119.504 120.500 -0.090 0.000 2.285 176 R HA -0.001 4.339 4.340 0.000 0.000 0.213 176 R C 1.254 177.515 176.300 -0.064 0.000 1.068 176 R CA 1.051 57.108 56.100 -0.073 0.000 1.004 176 R CB -1.049 29.226 30.300 -0.042 0.000 0.873 176 R HN 0.089 nan 8.270 nan 0.000 0.467 177 V N 0.675 120.551 119.914 -0.063 0.000 3.644 177 V HA 0.050 4.170 4.120 0.000 0.000 0.267 177 V C 0.341 176.386 176.094 -0.081 0.000 1.277 177 V CA 0.677 62.942 62.300 -0.058 0.000 1.096 177 V CB 0.853 32.651 31.823 -0.043 0.000 0.828 177 V HN 0.298 nan 8.190 nan 0.000 0.446 178 T N 0.796 115.283 114.554 -0.112 0.000 2.882 178 T HA 0.219 4.569 4.350 0.000 0.000 0.287 178 T C 0.247 174.842 174.700 -0.176 0.000 0.992 178 T CA 0.144 62.148 62.100 -0.159 0.000 1.076 178 T CB 1.413 70.152 68.868 -0.215 0.000 0.961 178 T HN 0.273 nan 8.240 nan 0.000 0.490 179 S N 2.493 118.094 115.700 -0.166 0.000 2.515 179 S HA 0.034 4.504 4.470 0.000 0.000 0.285 179 S C 1.292 175.733 174.600 -0.266 0.000 1.265 179 S CA -0.742 57.339 58.200 -0.199 0.000 1.079 179 S CB -0.136 62.891 63.200 -0.289 0.000 0.877 179 S HN 0.626 nan 8.310 nan 0.000 0.493 180 L N 5.686 126.782 121.223 -0.212 0.000 2.005 180 L HA -0.049 4.291 4.340 0.000 0.000 0.207 180 L C 2.592 179.335 176.870 -0.212 0.000 1.072 180 L CA 2.220 56.944 54.840 -0.193 0.000 0.744 180 L CB -0.942 41.032 42.059 -0.141 0.000 0.895 180 L HN 0.943 nan 8.230 nan 0.000 0.433 181 Q N -0.521 119.141 119.800 -0.231 0.000 2.152 181 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 181 Q C 1.339 177.128 176.000 -0.353 0.000 0.985 181 Q CA 2.032 57.685 55.803 -0.250 0.000 0.863 181 Q CB -0.089 28.506 28.738 -0.238 0.000 0.904 181 Q HN 0.642 nan 8.270 nan 0.000 0.422 182 N N -0.945 117.439 118.700 -0.525 0.000 2.336 182 N HA -0.008 4.732 4.740 0.000 0.000 0.189 182 N C 0.520 175.808 175.510 -0.370 0.000 1.113 182 N CA 1.155 53.818 53.050 -0.645 0.000 0.858 182 N CB 0.951 38.599 38.487 -1.398 0.000 0.970 182 N HN 0.384 nan 8.380 nan 0.000 0.471 183 T N -4.103 110.286 114.554 -0.276 0.000 3.046 183 T HA 0.222 4.572 4.350 0.000 0.000 0.270 183 T C 0.157 174.867 174.700 0.017 0.000 0.920 183 T CA -0.092 61.904 62.100 -0.174 0.000 0.874 183 T CB 0.439 68.993 68.868 -0.522 0.000 1.214 183 T HN -0.219 nan 8.240 nan 0.000 0.536 184 V N 4.452 124.349 119.914 -0.030 0.000 2.419 184 V HA 0.518 4.638 4.120 0.000 0.000 0.287 184 V C -2.595 173.494 176.094 -0.008 0.000 1.017 184 V CA -1.974 60.351 62.300 0.042 0.000 0.844 184 V CB 2.158 34.005 31.823 0.040 0.000 1.011 184 V HN 0.202 nan 8.190 nan 0.000 0.429 185 P HA 0.364 nan 4.420 nan 0.000 0.279 185 P C -0.998 176.347 177.300 0.076 0.000 1.276 185 P CA -0.631 62.500 63.100 0.052 0.000 0.801 185 P CB 1.546 33.263 31.700 0.028 0.000 1.127 186 L N 0.726 122.051 121.223 0.170 0.000 2.275 186 L HA 0.394 4.734 4.340 0.000 0.000 0.288 186 L C 1.581 178.537 176.870 0.144 0.000 1.046 186 L CA -0.365 54.611 54.840 0.226 0.000 0.805 186 L CB 0.254 42.589 42.059 0.460 0.000 1.193 186 L HN 0.535 nan 8.230 nan 0.000 0.426 187 A N 3.078 125.924 122.820 0.044 0.000 1.908 187 A HA -0.175 4.145 4.320 0.000 0.000 0.218 187 A C 1.992 179.552 177.584 -0.039 0.000 1.181 187 A CA 2.342 54.345 52.037 -0.056 0.000 0.627 187 A CB -0.729 18.144 19.000 -0.213 0.000 0.818 187 A HN 0.835 nan 8.150 nan 0.000 0.445 188 T N -0.339 114.240 114.554 0.041 0.000 2.653 188 T HA -0.210 4.140 4.350 0.000 0.000 0.268 188 T C 1.489 175.911 174.700 -0.464 0.000 1.035 188 T CA 2.089 64.058 62.100 -0.219 0.000 1.154 188 T CB -0.500 67.999 68.868 -0.615 0.000 0.862 188 T HN 0.512 nan 8.240 nan 0.000 0.441 189 F N 1.237 121.152 119.950 -0.059 0.000 2.187 189 F HA 0.009 4.536 4.527 0.000 0.000 0.295 189 F C 2.903 178.655 175.800 -0.079 0.000 1.091 189 F CA 0.630 58.593 58.000 -0.063 0.000 1.308 189 F CB -0.591 38.376 39.000 -0.055 0.000 1.030 189 F HN 0.042 nan 8.300 nan 0.000 0.487 190 S N 0.039 115.773 115.700 0.056 0.000 2.368 190 S HA -0.175 4.295 4.470 0.000 0.000 0.225 190 S C 1.431 175.972 174.600 -0.099 0.000 1.030 190 S CA 1.665 59.855 58.200 -0.016 0.000 0.999 190 S CB -0.346 62.828 63.200 -0.044 0.000 0.844 190 S HN 0.345 nan 8.310 nan 0.000 0.459 191 D N 0.400 120.656 120.400 -0.242 0.000 2.162 191 D HA 0.094 4.734 4.640 0.000 0.000 0.205 191 D C 1.320 177.440 176.300 -0.301 0.000 0.964 191 D CA 0.860 54.636 54.000 -0.373 0.000 0.847 191 D CB -0.256 40.130 40.800 -0.689 0.000 0.988 191 D HN 0.480 nan 8.370 nan 0.000 0.480 192 F N 0.050 119.934 119.950 -0.109 0.000 2.731 192 F HA 0.406 4.933 4.527 0.000 0.000 0.298 192 F C 1.233 176.959 175.800 -0.123 0.000 1.106 192 F CA 0.065 57.967 58.000 -0.163 0.000 1.329 192 F CB 1.073 39.879 39.000 -0.323 0.000 1.100 192 F HN -0.041 nan 8.300 nan 0.000 0.592 193 G N 0.531 109.382 108.800 0.086 0.000 2.375 193 G HA2 -0.129 3.831 3.960 0.000 0.000 0.663 193 G HA3 -0.129 3.831 3.960 0.000 0.000 0.663 193 G C -0.794 174.235 174.900 0.216 0.000 1.391 193 G CA -0.792 44.369 45.100 0.102 0.000 0.949 193 G HN -0.068 nan 8.290 nan 0.000 0.646 194 D N -0.067 120.449 120.400 0.193 0.000 2.317 194 D HA 0.072 4.712 4.640 0.000 0.000 0.211 194 D C 0.694 177.120 176.300 0.211 0.000 0.966 194 D CA 0.832 54.962 54.000 0.217 0.000 0.876 194 D CB 0.207 41.043 40.800 0.059 0.000 0.927 194 D HN 0.417 nan 8.370 nan 0.000 0.519 195 D N -0.053 120.449 120.400 0.170 0.000 2.348 195 D HA 0.256 4.897 4.640 0.000 0.000 0.249 195 D C 0.295 176.715 176.300 0.200 0.000 1.110 195 D CA -0.334 53.748 54.000 0.136 0.000 0.967 195 D CB 2.157 43.015 40.800 0.096 0.000 1.139 195 D HN -0.133 nan 8.370 nan 0.000 0.466 196 V N -0.996 119.013 119.914 0.157 0.000 2.841 196 V HA 0.591 4.711 4.120 0.000 0.000 0.310 196 V C -1.649 174.595 176.094 0.250 0.000 1.090 196 V CA -0.812 61.666 62.300 0.296 0.000 0.930 196 V CB 1.468 33.466 31.823 0.293 0.000 1.014 196 V HN 0.356 nan 8.190 nan 0.000 0.425 197 Y N 3.550 124.069 120.300 0.365 0.000 2.350 197 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 197 Y C -0.411 175.735 175.900 0.410 0.000 0.961 197 Y CA -1.002 57.319 58.100 0.368 0.000 1.100 197 Y CB 2.102 40.660 38.460 0.164 0.000 1.179 197 Y HN 0.835 nan 8.280 nan 0.000 0.454 198 F N 4.141 124.252 119.950 0.268 0.000 2.445 198 F HA 0.500 5.027 4.527 0.000 0.000 0.359 198 F C -0.401 175.406 175.800 0.012 0.000 1.101 198 F CA -0.661 57.233 58.000 -0.176 0.000 1.177 198 F CB 0.420 39.300 39.000 -0.199 0.000 1.110 198 F HN 0.179 nan 8.300 nan 0.000 0.522 199 V N 6.406 126.189 119.914 -0.219 0.000 2.432 199 V HA 0.477 4.597 4.120 0.000 0.000 0.271 199 V C 0.267 176.411 176.094 0.083 0.000 1.046 199 V CA -0.218 62.035 62.300 -0.079 0.000 0.945 199 V CB 0.801 32.401 31.823 -0.372 0.000 0.992 199 V HN 0.886 nan 8.190 nan 0.000 0.471 200 A N 4.153 127.138 122.820 0.276 0.000 3.216 200 A HA 0.539 4.859 4.320 0.000 0.000 0.321 200 A C -0.560 177.159 177.584 0.225 0.000 1.042 200 A CA -0.410 51.816 52.037 0.315 0.000 0.838 200 A CB 0.141 19.291 19.000 0.251 0.000 1.136 200 A HN 0.713 nan 8.150 nan 0.000 0.483 201 D N 0.640 121.136 120.400 0.161 0.000 2.787 201 D HA 0.191 4.832 4.640 0.000 0.000 0.246 201 D C 0.451 176.805 176.300 0.090 0.000 1.150 201 D CA -0.340 53.724 54.000 0.108 0.000 0.864 201 D CB 1.572 42.405 40.800 0.055 0.000 1.481 201 D HN 0.236 nan 8.370 nan 0.000 0.509 202 Q N 2.149 121.994 119.800 0.074 0.000 2.376 202 Q HA -0.137 4.203 4.340 0.000 0.000 0.211 202 Q C 1.308 177.313 176.000 0.010 0.000 0.986 202 Q CA 1.121 56.948 55.803 0.039 0.000 0.886 202 Q CB 0.067 28.822 28.738 0.029 0.000 0.927 202 Q HN 0.483 nan 8.270 nan 0.000 0.457 203 R N -0.274 120.235 120.500 0.014 0.000 2.276 203 R HA 0.193 4.533 4.340 0.000 0.000 0.196 203 R C 0.741 177.054 176.300 0.023 0.000 0.961 203 R CA 0.529 56.627 56.100 -0.004 0.000 1.024 203 R CB 0.183 30.482 30.300 -0.002 0.000 0.940 203 R HN 0.239 nan 8.270 nan 0.000 0.480 204 G N 0.373 109.206 108.800 0.055 0.000 2.750 204 G HA2 -0.335 3.625 3.960 0.000 0.000 0.686 204 G HA3 -0.335 3.625 3.960 0.000 0.000 0.686 204 G C 0.036 175.052 174.900 0.194 0.000 1.395 204 G CA -0.205 44.958 45.100 0.105 0.000 0.918 204 G HN 0.381 nan 8.290 nan 0.000 0.594 205 Y N 0.655 120.994 120.300 0.066 0.000 2.241 205 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 205 Y C 2.832 178.809 175.900 0.129 0.000 1.166 205 Y CA 2.081 60.230 58.100 0.082 0.000 1.203 205 Y CB 0.167 38.671 38.460 0.073 0.000 0.977 205 Y HN 0.838 nan 8.280 nan 0.000 0.529 206 E N 0.065 120.449 120.200 0.306 0.000 2.333 206 E HA -0.204 4.146 4.350 0.000 0.000 0.198 206 E C 2.036 178.872 176.600 0.393 0.000 1.007 206 E CA 0.747 57.325 56.400 0.298 0.000 0.845 206 E CB -0.363 29.560 29.700 0.370 0.000 0.766 206 E HN 0.479 nan 8.360 nan 0.000 0.507 207 A N 1.655 124.668 122.820 0.321 0.000 2.024 207 A HA -0.135 4.185 4.320 0.000 0.000 0.220 207 A C 2.454 180.225 177.584 0.312 0.000 1.164 207 A CA 1.434 53.648 52.037 0.296 0.000 0.643 207 A CB -0.711 18.381 19.000 0.154 0.000 0.806 207 A HN 0.214 nan 8.150 nan 0.000 0.451 208 V N -0.505 119.572 119.914 0.272 0.000 2.343 208 V HA -0.237 3.883 4.120 0.000 0.000 0.247 208 V C 2.524 178.780 176.094 0.269 0.000 1.051 208 V CA 2.037 64.483 62.300 0.243 0.000 1.036 208 V CB -0.740 31.213 31.823 0.217 0.000 0.654 208 V HN 0.407 nan 8.190 nan 0.000 0.451 209 V N -1.424 118.620 119.914 0.216 0.000 2.379 209 V HA -0.230 3.890 4.120 0.000 0.000 0.245 209 V C 2.157 178.288 176.094 0.062 0.000 1.044 209 V CA 1.778 64.150 62.300 0.119 0.000 1.036 209 V CB -0.799 31.039 31.823 0.025 0.000 0.664 209 V HN 0.487 nan 8.190 nan 0.000 0.453 210 Y N -0.738 119.650 120.300 0.147 0.000 2.128 210 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 210 Y C 2.505 178.475 175.900 0.117 0.000 1.154 210 Y CA 2.478 60.645 58.100 0.112 0.000 1.149 210 Y CB -0.748 37.777 38.460 0.109 0.000 0.976 210 Y HN 0.312 nan 8.280 nan 0.000 0.505 211 Y N 0.461 120.885 120.300 0.208 0.000 2.114 211 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 211 Y C 1.980 177.953 175.900 0.122 0.000 1.165 211 Y CA 1.721 59.900 58.100 0.132 0.000 1.148 211 Y CB -0.689 37.830 38.460 0.098 0.000 0.972 211 Y HN 0.048 nan 8.280 nan 0.000 0.504 212 L N -0.208 121.053 121.223 0.062 0.000 2.083 212 L HA -0.186 4.154 4.340 0.000 0.000 0.209 212 L C 2.846 179.749 176.870 0.056 0.000 1.083 212 L CA 1.061 55.896 54.840 -0.008 0.000 0.752 212 L CB -1.107 41.075 42.059 0.204 0.000 0.899 212 L HN 0.341 nan 8.230 nan 0.000 0.433 213 A N 0.629 123.462 122.820 0.021 0.000 1.908 213 A HA -0.161 4.159 4.320 0.000 0.000 0.218 213 A C 2.406 179.793 177.584 -0.327 0.000 1.181 213 A CA 1.835 53.776 52.037 -0.160 0.000 0.627 213 A CB -1.321 17.573 19.000 -0.177 0.000 0.818 213 A HN 0.447 nan 8.150 nan 0.000 0.445 214 G N -1.394 107.305 108.800 -0.169 0.000 2.470 214 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 214 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 214 G C 1.356 176.165 174.900 -0.152 0.000 1.121 214 G CA 0.766 45.777 45.100 -0.149 0.000 0.766 214 G HN 0.475 nan 8.290 nan 0.000 0.553 215 Q N -0.540 119.173 119.800 -0.144 0.000 2.500 215 Q HA -0.032 4.308 4.340 0.000 0.000 0.213 215 Q C 1.215 177.292 176.000 0.129 0.000 0.974 215 Q CA 0.893 56.663 55.803 -0.055 0.000 0.918 215 Q CB -0.123 28.559 28.738 -0.093 0.000 0.980 215 Q HN 1.001 nan 8.270 nan 0.000 0.505 216 Y N -4.397 115.849 120.300 -0.091 0.000 2.861 216 Y HA 0.398 4.948 4.550 0.000 0.000 0.284 216 Y C -0.052 175.820 175.900 -0.048 0.000 1.006 216 Y CA -0.488 57.575 58.100 -0.062 0.000 1.245 216 Y CB 0.263 38.688 38.460 -0.058 0.000 1.415 216 Y HN -0.195 nan 8.280 nan 0.000 0.586 217 L N 2.782 123.705 121.223 -0.501 0.000 2.330 217 L HA 0.509 4.849 4.340 0.000 0.000 0.271 217 L C -0.349 176.405 176.870 -0.193 0.000 1.013 217 L CA -1.250 53.357 54.840 -0.389 0.000 0.816 217 L CB 2.016 43.773 42.059 -0.504 0.000 1.287 217 L HN -0.002 nan 8.230 nan 0.000 0.435 218 K N 1.453 121.781 120.400 -0.119 0.000 2.368 218 K HA 0.271 4.591 4.320 0.000 0.000 0.282 218 K C -0.081 176.486 176.600 -0.056 0.000 1.035 218 K CA -0.164 56.081 56.287 -0.069 0.000 0.973 218 K CB 0.727 33.200 32.500 -0.045 0.000 0.957 218 K HN 0.667 nan 8.250 nan 0.000 0.474 219 T N -1.206 113.327 114.554 -0.036 0.000 2.926 219 T HA 0.247 4.597 4.350 0.000 0.000 0.289 219 T C -0.579 174.117 174.700 -0.007 0.000 1.054 219 T CA -1.052 61.039 62.100 -0.016 0.000 1.015 219 T CB 1.702 70.568 68.868 -0.003 0.000 1.167 219 T HN 0.394 nan 8.240 nan 0.000 0.526 220 D N -0.174 120.227 120.400 0.001 0.000 2.264 220 D HA 0.293 4.934 4.640 0.000 0.000 0.249 220 D C 0.796 177.097 176.300 0.003 0.000 1.070 220 D CA -0.361 53.640 54.000 0.002 0.000 0.912 220 D CB 1.055 41.857 40.800 0.004 0.000 1.193 220 D HN 0.476 nan 8.370 nan 0.000 0.427 221 D N 1.584 121.985 120.400 0.002 0.000 2.103 221 D HA -0.202 4.438 4.640 0.000 0.000 0.190 221 D C 1.209 177.512 176.300 0.004 0.000 0.997 221 D CA 1.301 55.303 54.000 0.003 0.000 0.833 221 D CB 0.162 40.963 40.800 0.003 0.000 0.961 221 D HN 0.231 nan 8.370 nan 0.000 0.447 222 K N 0.104 120.505 120.400 0.003 0.000 2.399 222 K HA 0.199 4.519 4.320 0.000 0.000 0.204 222 K C 1.391 177.992 176.600 0.001 0.000 1.023 222 K CA -0.013 56.275 56.287 0.002 0.000 1.127 222 K CB 0.254 32.754 32.500 0.001 0.000 0.856 222 K HN -0.177 nan 8.250 nan 0.000 0.514 223 S N -0.937 114.765 115.700 0.003 0.000 2.387 223 S HA 0.161 4.631 4.470 0.000 0.000 0.221 223 S C 1.257 175.858 174.600 0.003 0.000 1.041 223 S CA 1.099 59.301 58.200 0.003 0.000 0.959 223 S CB -0.175 63.029 63.200 0.007 0.000 0.843 223 S HN 0.602 nan 8.310 nan 0.000 0.488 224 G N 1.140 109.944 108.800 0.008 0.000 2.179 224 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 224 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 224 G C 0.012 174.927 174.900 0.025 0.000 0.977 224 G CA 0.266 45.375 45.100 0.015 0.000 0.641 224 G HN 0.489 nan 8.290 nan 0.000 0.533 225 K N 0.349 120.762 120.400 0.022 0.000 2.350 225 K HA 0.454 4.774 4.320 0.000 0.000 0.279 225 K C 0.933 177.556 176.600 0.038 0.000 1.027 225 K CA -0.384 55.926 56.287 0.039 0.000 0.969 225 K CB 0.848 33.366 32.500 0.031 0.000 0.954 225 K HN 0.322 nan 8.250 nan 0.000 0.474 226 I N 2.613 123.220 120.570 0.061 0.000 2.634 226 I HA -0.085 4.085 4.170 0.000 0.000 0.284 226 I C 1.150 177.270 176.117 0.005 0.000 1.124 226 I CA 0.151 61.460 61.300 0.015 0.000 1.417 226 I CB 0.728 38.727 38.000 -0.001 0.000 1.396 226 I HN 0.474 nan 8.210 nan 0.000 0.571 227 V N 0.071 119.975 119.914 -0.017 0.000 3.440 227 V HA 0.237 4.357 4.120 0.000 0.000 0.301 227 V C 0.187 176.265 176.094 -0.028 0.000 1.555 227 V CA -0.493 61.798 62.300 -0.014 0.000 1.095 227 V CB 0.226 32.045 31.823 -0.006 0.000 0.936 227 V HN 0.725 nan 8.190 nan 0.000 0.452 228 D N 3.689 124.060 120.400 -0.048 0.000 2.424 228 D HA 0.197 4.837 4.640 0.000 0.000 0.244 228 D C -1.328 174.943 176.300 -0.049 0.000 1.134 228 D CA -1.061 52.906 54.000 -0.056 0.000 0.881 228 D CB 2.250 42.995 40.800 -0.093 0.000 1.191 228 D HN 0.267 nan 8.370 nan 0.000 0.445 229 P HA 0.037 nan 4.420 nan 0.000 0.245 229 P C 0.736 178.010 177.300 -0.044 0.000 1.212 229 P CA 0.295 63.377 63.100 -0.031 0.000 0.774 229 P CB 0.341 32.031 31.700 -0.016 0.000 0.999 230 R N -0.801 119.666 120.500 -0.055 0.000 2.275 230 R HA 0.105 4.445 4.340 0.000 0.000 0.199 230 R C 0.605 176.855 176.300 -0.085 0.000 0.989 230 R CA -0.032 56.031 56.100 -0.062 0.000 1.016 230 R CB -0.194 30.081 30.300 -0.043 0.000 0.918 230 R HN 0.133 nan 8.270 nan 0.000 0.473 231 L N 1.773 122.944 121.223 -0.087 0.000 2.265 231 L HA 0.210 4.550 4.340 0.000 0.000 0.289 231 L C -1.020 175.801 176.870 -0.083 0.000 1.033 231 L CA -0.104 54.680 54.840 -0.094 0.000 0.814 231 L CB 1.338 43.338 42.059 -0.097 0.000 1.203 231 L HN -0.099 nan 8.230 nan 0.000 0.423 232 Q N 5.988 125.728 119.800 -0.101 0.000 2.357 232 Q HA 0.447 4.787 4.340 0.000 0.000 0.266 232 Q C -0.669 175.282 176.000 -0.082 0.000 1.021 232 Q CA -0.386 55.368 55.803 -0.081 0.000 0.784 232 Q CB 2.095 30.774 28.738 -0.098 0.000 1.243 232 Q HN 0.694 nan 8.270 nan 0.000 0.465 233 L N 1.507 122.694 121.223 -0.060 0.000 2.490 233 L HA 0.295 4.635 4.340 0.000 0.000 0.245 233 L C 0.791 177.621 176.870 -0.067 0.000 1.185 233 L CA -0.699 54.097 54.840 -0.072 0.000 0.813 233 L CB 0.263 42.299 42.059 -0.039 0.000 1.233 233 L HN 0.660 nan 8.230 nan 0.000 0.489 234 N N 0.245 118.891 118.700 -0.090 0.000 2.721 234 N HA -0.162 4.578 4.740 0.000 0.000 0.249 234 N C -0.853 174.618 175.510 -0.065 0.000 1.072 234 N CA 0.941 53.948 53.050 -0.071 0.000 0.710 234 N CB -0.952 37.524 38.487 -0.019 0.000 0.993 234 N HN 0.477 nan 8.380 nan 0.000 0.547 235 K N 0.679 121.016 120.400 -0.104 0.000 2.572 235 K HA 0.358 4.678 4.320 0.000 0.000 0.244 235 K C -0.379 176.154 176.600 -0.112 0.000 0.965 235 K CA -0.495 55.751 56.287 -0.068 0.000 0.943 235 K CB 1.929 34.397 32.500 -0.052 0.000 1.154 235 K HN -0.126 nan 8.250 nan 0.000 0.447 236 V N 3.661 123.524 119.914 -0.085 0.000 2.389 236 V HA 0.118 4.238 4.120 0.000 0.000 0.264 236 V C 0.533 176.602 176.094 -0.041 0.000 1.049 236 V CA -0.809 61.437 62.300 -0.089 0.000 0.932 236 V CB 1.236 33.062 31.823 0.003 0.000 1.011 236 V HN 0.319 nan 8.190 nan 0.000 0.475 237 V N 7.537 127.413 119.914 -0.062 0.000 2.508 237 V HA 0.193 4.313 4.120 0.000 0.000 0.281 237 V C 1.282 177.343 176.094 -0.056 0.000 1.041 237 V CA 0.083 62.352 62.300 -0.051 0.000 1.016 237 V CB 0.888 32.665 31.823 -0.076 0.000 0.984 237 V HN 1.036 nan 8.190 nan 0.000 0.478 238 R N 3.096 123.564 120.500 -0.054 0.000 2.419 238 R HA 0.433 4.773 4.340 0.000 0.000 0.235 238 R C 0.401 176.638 176.300 -0.104 0.000 0.899 238 R CA -0.214 55.850 56.100 -0.059 0.000 1.048 238 R CB 0.927 31.210 30.300 -0.027 0.000 1.182 238 R HN 0.651 nan 8.270 nan 0.000 0.544 239 E N 0.922 121.050 120.200 -0.121 0.000 2.352 239 E HA 0.407 4.757 4.350 0.000 0.000 0.280 239 E C -1.593 174.908 176.600 -0.165 0.000 0.930 239 E CA -0.774 55.533 56.400 -0.154 0.000 0.765 239 E CB 2.103 31.753 29.700 -0.084 0.000 1.219 239 E HN 0.172 nan 8.360 nan 0.000 0.434 240 I N 3.829 124.264 120.570 -0.226 0.000 2.468 240 I HA 0.337 4.507 4.170 0.000 0.000 0.285 240 I C -0.655 175.509 176.117 0.079 0.000 1.039 240 I CA -0.690 60.543 61.300 -0.111 0.000 1.074 240 I CB 1.686 39.552 38.000 -0.223 0.000 1.228 240 I HN 0.245 nan 8.210 nan 0.000 0.436 241 K N 6.746 127.199 120.400 0.089 0.000 2.182 241 K HA 0.615 4.935 4.320 0.000 0.000 0.262 241 K C -1.447 175.244 176.600 0.150 0.000 0.957 241 K CA -0.734 55.594 56.287 0.068 0.000 0.842 241 K CB 2.069 34.560 32.500 -0.015 0.000 1.099 241 K HN 0.493 nan 8.250 nan 0.000 0.438 242 Y N -1.654 118.660 120.300 0.024 0.000 2.534 242 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 242 Y C -0.584 175.322 175.900 0.011 0.000 1.031 242 Y CA -1.063 57.047 58.100 0.017 0.000 1.022 242 Y CB 1.744 40.224 38.460 0.033 0.000 1.292 242 Y HN 0.613 nan 8.280 nan 0.000 0.459 243 S N 0.442 116.180 115.700 0.063 0.000 2.638 243 S HA 0.562 5.032 4.470 0.000 0.000 0.274 243 S C -2.778 171.853 174.600 0.052 0.000 1.157 243 S CA -1.661 56.542 58.200 0.005 0.000 0.826 243 S CB 1.900 65.078 63.200 -0.036 0.000 1.139 243 S HN 0.385 nan 8.310 nan 0.000 0.474 244 P HA 0.033 nan 4.420 nan 0.000 0.217 244 P C 1.457 178.767 177.300 0.017 0.000 1.148 244 P CA 1.885 65.009 63.100 0.040 0.000 0.828 244 P CB -0.321 31.395 31.700 0.027 0.000 0.783 245 G N -2.016 106.783 108.800 -0.002 0.000 2.539 245 G HA2 0.363 4.323 3.960 0.000 0.000 0.215 245 G HA3 0.363 4.323 3.960 0.000 0.000 0.215 245 G C 0.679 175.547 174.900 -0.053 0.000 1.141 245 G CA 0.721 45.807 45.100 -0.024 0.000 0.806 245 G HN 0.566 nan 8.290 nan 0.000 0.533 246 G N -1.878 106.899 108.800 -0.038 0.000 2.348 246 G HA2 0.439 4.399 3.960 0.000 0.000 0.296 246 G HA3 0.439 4.399 3.960 0.000 0.000 0.296 246 G C -2.124 172.776 174.900 -0.000 0.000 1.258 246 G CA -0.012 45.049 45.100 -0.065 0.000 0.868 246 G HN 0.519 nan 8.290 nan 0.000 0.488 247 V N -0.329 119.584 119.914 -0.003 0.000 2.925 247 V HA 0.837 4.957 4.120 0.000 0.000 0.311 247 V C -0.421 175.694 176.094 0.036 0.000 1.104 247 V CA -0.557 61.773 62.300 0.050 0.000 0.954 247 V CB 2.238 34.100 31.823 0.065 0.000 1.022 247 V HN 0.947 nan 8.190 nan 0.000 0.427 248 T N 2.510 117.092 114.554 0.046 0.000 2.886 248 T HA 0.687 5.037 4.350 0.000 0.000 0.292 248 T C -0.974 173.749 174.700 0.038 0.000 1.012 248 T CA -0.437 61.683 62.100 0.034 0.000 0.982 248 T CB 1.816 70.689 68.868 0.008 0.000 1.018 248 T HN 0.386 nan 8.240 nan 0.000 0.451 249 V N 3.818 123.768 119.914 0.060 0.000 2.588 249 V HA 0.551 4.671 4.120 0.000 0.000 0.304 249 V C -0.490 175.652 176.094 0.079 0.000 1.042 249 V CA -0.945 61.391 62.300 0.061 0.000 0.877 249 V CB 1.958 33.830 31.823 0.081 0.000 0.996 249 V HN 0.737 nan 8.190 nan 0.000 0.425 250 K N 2.481 122.896 120.400 0.024 0.000 2.324 250 K HA 0.683 5.003 4.320 0.000 0.000 0.253 250 K C -0.255 176.354 176.600 0.015 0.000 0.932 250 K CA -0.650 55.639 56.287 0.004 0.000 0.799 250 K CB 2.464 34.945 32.500 -0.033 0.000 1.154 250 K HN 0.837 nan 8.250 nan 0.000 0.425 251 T N -1.698 112.876 114.554 0.033 0.000 2.936 251 T HA 0.219 4.569 4.350 0.000 0.000 0.282 251 T C 1.017 175.721 174.700 0.006 0.000 1.003 251 T CA -0.751 61.368 62.100 0.031 0.000 1.005 251 T CB 1.320 70.235 68.868 0.078 0.000 1.097 251 T HN 0.552 nan 8.240 nan 0.000 0.532 252 E N 0.537 120.743 120.200 0.010 0.000 2.153 252 E HA -0.132 4.218 4.350 0.000 0.000 0.194 252 E C 0.872 177.475 176.600 0.005 0.000 0.988 252 E CA 1.310 57.716 56.400 0.010 0.000 0.811 252 E CB -0.082 29.634 29.700 0.027 0.000 0.746 252 E HN 0.807 nan 8.360 nan 0.000 0.466 253 D N -0.155 120.250 120.400 0.008 0.000 2.413 253 D HA -0.043 4.597 4.640 0.000 0.000 0.237 253 D C -0.102 176.189 176.300 -0.015 0.000 1.171 253 D CA -0.080 53.921 54.000 0.002 0.000 0.839 253 D CB -0.297 40.508 40.800 0.009 0.000 0.950 253 D HN -0.016 nan 8.370 nan 0.000 0.499 254 N N -0.938 117.748 118.700 -0.024 0.000 2.909 254 N HA -0.167 4.574 4.740 0.000 0.000 0.242 254 N C -0.657 174.798 175.510 -0.091 0.000 0.975 254 N CA 0.834 53.855 53.050 -0.048 0.000 0.921 254 N CB -1.789 36.672 38.487 -0.043 0.000 1.112 254 N HN 0.229 nan 8.380 nan 0.000 0.581 255 S N 0.438 116.078 115.700 -0.100 0.000 2.576 255 S HA 0.473 4.943 4.470 0.000 0.000 0.276 255 S C 0.600 174.971 174.600 -0.382 0.000 1.339 255 S CA -0.326 57.719 58.200 -0.259 0.000 1.039 255 S CB 2.286 65.381 63.200 -0.175 0.000 0.902 255 S HN 0.133 nan 8.310 nan 0.000 0.516 256 V N 2.720 122.244 119.914 -0.651 0.000 2.709 256 V HA 0.559 4.679 4.120 0.000 0.000 0.308 256 V C -1.462 174.220 176.094 -0.687 0.000 1.062 256 V CA -0.680 61.346 62.300 -0.457 0.000 0.901 256 V CB 1.365 33.048 31.823 -0.233 0.000 1.003 256 V HN 0.891 nan 8.190 nan 0.000 0.425 257 Y N 0.732 121.016 120.300 -0.028 0.000 2.562 257 Y HA 0.717 5.268 4.550 0.000 0.000 0.345 257 Y C 0.202 176.088 175.900 -0.024 0.000 1.045 257 Y CA -0.760 57.325 58.100 -0.025 0.000 1.028 257 Y CB 2.607 41.052 38.460 -0.026 0.000 1.297 257 Y HN 0.532 nan 8.280 nan 0.000 0.463 258 S N 0.766 116.551 115.700 0.142 0.000 2.568 258 S HA 0.965 5.435 4.470 0.000 0.000 0.293 258 S C -0.922 173.704 174.600 0.044 0.000 1.089 258 S CA -0.638 57.600 58.200 0.063 0.000 0.945 258 S CB 1.996 65.211 63.200 0.025 0.000 1.077 258 S HN 0.870 nan 8.310 nan 0.000 0.485 259 A N 0.837 123.662 122.820 0.009 0.000 2.536 259 A HA 0.633 4.953 4.320 0.000 0.000 0.293 259 A C -0.585 176.945 177.584 -0.090 0.000 1.119 259 A CA -0.595 51.432 52.037 -0.017 0.000 0.654 259 A CB 0.288 19.294 19.000 0.010 0.000 1.291 259 A HN 0.639 nan 8.150 nan 0.000 0.439 260 D N -1.053 119.248 120.400 -0.165 0.000 2.249 260 D HA 0.168 4.808 4.640 0.000 0.000 0.205 260 D C -0.538 175.315 176.300 -0.744 0.000 0.962 260 D CA 1.901 55.614 54.000 -0.479 0.000 0.860 260 D CB 0.164 40.626 40.800 -0.563 0.000 0.955 260 D HN 0.462 nan 8.370 nan 0.000 0.505 261 Y N -1.216 119.109 120.300 0.042 0.000 2.625 261 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 261 Y C -0.608 175.312 175.900 0.033 0.000 1.123 261 Y CA -1.171 56.969 58.100 0.067 0.000 1.046 261 Y CB 2.217 40.728 38.460 0.084 0.000 1.299 261 Y HN -0.376 nan 8.280 nan 0.000 0.464 262 V N 2.847 122.887 119.914 0.210 0.000 2.789 262 V HA 0.703 4.823 4.120 0.000 0.000 0.311 262 V C -1.519 174.602 176.094 0.046 0.000 1.073 262 V CA -0.756 61.590 62.300 0.076 0.000 0.921 262 V CB 1.883 33.717 31.823 0.018 0.000 1.009 262 V HN 0.759 nan 8.190 nan 0.000 0.426 263 M N 7.256 126.852 119.600 -0.007 0.000 2.125 263 M HA 0.607 5.087 4.480 0.000 0.000 0.321 263 M C -1.441 174.816 176.300 -0.071 0.000 0.983 263 M CA -0.208 55.067 55.300 -0.042 0.000 0.934 263 M CB 1.409 33.980 32.600 -0.049 0.000 1.542 263 M HN 0.379 nan 8.290 nan 0.000 0.424 264 V N 4.747 124.583 119.914 -0.130 0.000 2.348 264 V HA 0.361 4.481 4.120 0.000 0.000 0.270 264 V C 0.702 176.839 176.094 0.072 0.000 1.037 264 V CA 0.101 62.383 62.300 -0.030 0.000 0.872 264 V CB 0.628 32.447 31.823 -0.005 0.000 1.002 264 V HN 1.015 nan 8.190 nan 0.000 0.464 265 S N 3.507 119.247 115.700 0.067 0.000 2.539 265 S HA 0.332 4.802 4.470 0.000 0.000 0.221 265 S C 0.897 175.583 174.600 0.143 0.000 0.987 265 S CA 0.270 58.529 58.200 0.098 0.000 0.929 265 S CB 0.267 63.494 63.200 0.046 0.000 0.832 265 S HN 0.929 nan 8.310 nan 0.000 0.492 266 A N 2.587 125.479 122.820 0.121 0.000 2.483 266 A HA 0.532 4.852 4.320 0.000 0.000 0.238 266 A C 0.889 178.539 177.584 0.111 0.000 1.070 266 A CA 0.158 52.245 52.037 0.083 0.000 0.770 266 A CB -0.172 18.858 19.000 0.050 0.000 1.008 266 A HN 0.986 nan 8.150 nan 0.000 0.497 267 S N 1.401 117.135 115.700 0.057 0.000 2.572 267 S HA 0.072 4.542 4.470 0.000 0.000 0.267 267 S C 1.113 175.531 174.600 -0.302 0.000 1.361 267 S CA 0.282 58.459 58.200 -0.038 0.000 1.009 267 S CB 0.177 63.418 63.200 0.068 0.000 0.888 267 S HN 1.359 nan 8.310 nan 0.000 0.553 268 L N 2.415 123.265 121.223 -0.622 0.000 2.042 268 L HA 0.125 4.465 4.340 0.000 0.000 0.210 268 L C 2.386 179.111 176.870 -0.242 0.000 1.076 268 L CA 2.505 56.987 54.840 -0.597 0.000 0.749 268 L CB -1.549 40.256 42.059 -0.423 0.000 0.893 268 L HN 0.972 nan 8.230 nan 0.000 0.432 269 G N -1.223 107.517 108.800 -0.100 0.000 2.422 269 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 269 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 269 G C 1.541 176.445 174.900 0.006 0.000 1.146 269 G CA 0.985 46.089 45.100 0.007 0.000 0.769 269 G HN 0.337 nan 8.290 nan 0.000 0.547 270 V N 0.962 120.871 119.914 -0.007 0.000 2.343 270 V HA -0.118 4.002 4.120 0.000 0.000 0.247 270 V C 2.913 179.008 176.094 0.002 0.000 1.051 270 V CA 1.395 63.700 62.300 0.008 0.000 1.036 270 V CB -0.379 31.450 31.823 0.009 0.000 0.654 270 V HN 0.354 nan 8.190 nan 0.000 0.451 271 L N -0.607 120.584 121.223 -0.053 0.000 2.083 271 L HA -0.242 4.098 4.340 0.000 0.000 0.209 271 L C 2.556 179.338 176.870 -0.146 0.000 1.083 271 L CA 1.613 56.409 54.840 -0.074 0.000 0.752 271 L CB -0.548 41.399 42.059 -0.186 0.000 0.899 271 L HN 0.396 nan 8.230 nan 0.000 0.433 272 Q N -0.479 119.210 119.800 -0.185 0.000 2.378 272 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 272 Q C 1.167 177.263 176.000 0.161 0.000 0.954 272 Q CA 0.548 56.225 55.803 -0.210 0.000 0.901 272 Q CB 0.226 28.888 28.738 -0.125 0.000 0.981 272 Q HN 0.562 nan 8.270 nan 0.000 0.483 273 S N -0.321 115.437 115.700 0.097 0.000 2.713 273 S HA 0.188 4.658 4.470 0.000 0.000 0.277 273 S C 0.020 174.684 174.600 0.107 0.000 1.168 273 S CA -0.804 57.460 58.200 0.107 0.000 0.994 273 S CB 1.088 64.319 63.200 0.053 0.000 1.054 273 S HN -0.061 nan 8.310 nan 0.000 0.555 274 D N 0.653 121.103 120.400 0.084 0.000 3.035 274 D HA 0.237 4.877 4.640 0.000 0.000 0.290 274 D C 0.833 177.169 176.300 0.059 0.000 1.360 274 D CA -0.271 53.785 54.000 0.094 0.000 0.862 274 D CB 0.467 41.324 40.800 0.095 0.000 1.078 274 D HN 0.398 nan 8.370 nan 0.000 0.487 275 L N 0.245 121.497 121.223 0.047 0.000 2.042 275 L HA 0.026 4.366 4.340 0.000 0.000 0.210 275 L C 0.479 177.351 176.870 0.003 0.000 1.076 275 L CA 1.670 56.527 54.840 0.027 0.000 0.749 275 L CB 0.021 42.103 42.059 0.039 0.000 0.893 275 L HN 0.038 nan 8.230 nan 0.000 0.432 276 I N 0.379 120.945 120.570 -0.007 0.000 2.336 276 I HA 0.205 4.375 4.170 0.000 0.000 0.292 276 I C 0.003 176.017 176.117 -0.170 0.000 0.991 276 I CA -0.296 60.920 61.300 -0.139 0.000 1.227 276 I CB 1.277 39.129 38.000 -0.246 0.000 1.366 276 I HN 0.175 nan 8.210 nan 0.000 0.466 277 Q N 6.002 125.685 119.800 -0.196 0.000 2.256 277 Q HA 0.431 4.771 4.340 0.000 0.000 0.254 277 Q C -1.651 174.206 176.000 -0.238 0.000 0.916 277 Q CA -0.482 55.260 55.803 -0.101 0.000 0.932 277 Q CB 1.099 29.811 28.738 -0.043 0.000 1.207 277 Q HN 0.453 nan 8.270 nan 0.000 0.426 278 F N 2.780 122.776 119.950 0.077 0.000 2.443 278 F HA 0.467 4.994 4.527 0.000 0.000 0.335 278 F C 0.115 175.997 175.800 0.136 0.000 1.104 278 F CA -0.577 57.514 58.000 0.152 0.000 1.013 278 F CB 1.628 40.735 39.000 0.178 0.000 1.136 278 F HN 0.382 nan 8.300 nan 0.000 0.470 279 K N 5.292 125.864 120.400 0.287 0.000 2.637 279 K HA 0.383 4.703 4.320 0.000 0.000 0.248 279 K C -2.946 173.468 176.600 -0.309 0.000 0.971 279 K CA -2.058 54.246 56.287 0.029 0.000 0.858 279 K CB 1.959 34.454 32.500 -0.010 0.000 1.170 279 K HN 0.174 nan 8.250 nan 0.000 0.443 280 P HA 0.049 nan 4.420 nan 0.000 0.273 280 P C -0.895 176.483 177.300 0.130 0.000 1.250 280 P CA -0.309 62.713 63.100 -0.131 0.000 0.793 280 P CB 0.625 32.231 31.700 -0.156 0.000 1.011 281 K N 0.503 120.969 120.400 0.110 0.000 2.485 281 K HA 0.099 4.419 4.320 0.000 0.000 0.277 281 K C 0.406 177.066 176.600 0.100 0.000 0.990 281 K CA -0.110 56.257 56.287 0.133 0.000 0.994 281 K CB -0.192 32.344 32.500 0.060 0.000 0.906 281 K HN 0.385 nan 8.250 nan 0.000 0.488 282 L N 4.509 125.734 121.223 0.004 0.000 2.483 282 L HA 0.057 4.397 4.340 0.000 0.000 0.275 282 L C -1.667 175.058 176.870 -0.241 0.000 1.220 282 L CA -1.610 53.111 54.840 -0.199 0.000 0.833 282 L CB -0.214 41.585 42.059 -0.433 0.000 1.102 282 L HN 0.461 nan 8.230 nan 0.000 0.490 283 P HA 0.047 nan 4.420 nan 0.000 0.272 283 P C 0.474 177.460 177.300 -0.522 0.000 1.223 283 P CA -0.267 62.590 63.100 -0.405 0.000 0.784 283 P CB 0.586 31.935 31.700 -0.585 0.000 0.923 284 T N 0.766 115.167 114.554 -0.254 0.000 2.720 284 T HA -0.141 4.209 4.350 0.000 0.000 0.268 284 T C 1.560 176.159 174.700 -0.169 0.000 1.037 284 T CA 1.600 63.611 62.100 -0.148 0.000 1.144 284 T CB -0.534 68.330 68.868 -0.006 0.000 0.864 284 T HN 0.625 nan 8.240 nan 0.000 0.444 285 W N 2.316 123.598 121.300 -0.031 0.000 2.342 285 W HA -0.093 4.567 4.660 0.000 0.000 0.297 285 W C 1.939 178.393 176.519 -0.108 0.000 1.213 285 W CA 1.238 58.553 57.345 -0.051 0.000 1.251 285 W CB -0.867 28.569 29.460 -0.039 0.000 1.136 285 W HN 0.168 nan 8.180 nan 0.000 0.526 286 K N 1.717 121.408 120.400 -1.182 0.000 2.062 286 K HA -0.098 4.222 4.320 0.000 0.000 0.205 286 K C 1.960 178.243 176.600 -0.527 0.000 1.051 286 K CA 2.265 57.925 56.287 -1.045 0.000 0.941 286 K CB -0.797 30.806 32.500 -1.494 0.000 0.719 286 K HN 0.047 nan 8.250 nan 0.000 0.440 287 V N 1.499 121.164 119.914 -0.415 0.000 2.332 287 V HA -0.236 3.884 4.120 0.000 0.000 0.248 287 V C 2.390 178.462 176.094 -0.036 0.000 1.055 287 V CA 2.159 64.351 62.300 -0.180 0.000 1.038 287 V CB -0.526 31.256 31.823 -0.067 0.000 0.651 287 V HN 0.320 nan 8.190 nan 0.000 0.450 288 R N 0.122 120.605 120.500 -0.027 0.000 2.092 288 R HA -0.078 4.262 4.340 0.000 0.000 0.231 288 R C 2.450 178.762 176.300 0.019 0.000 1.119 288 R CA 1.364 57.494 56.100 0.050 0.000 0.970 288 R CB -0.570 29.768 30.300 0.063 0.000 0.864 288 R HN 0.543 nan 8.270 nan 0.000 0.440 289 A N 1.350 124.140 122.820 -0.051 0.000 1.902 289 A HA -0.137 4.183 4.320 0.000 0.000 0.217 289 A C 2.140 179.633 177.584 -0.153 0.000 1.181 289 A CA 1.158 53.145 52.037 -0.084 0.000 0.623 289 A CB -0.429 18.495 19.000 -0.126 0.000 0.818 289 A HN 0.164 nan 8.150 nan 0.000 0.443 290 I N -1.975 118.436 120.570 -0.265 0.000 2.179 290 I HA -0.287 3.883 4.170 0.000 0.000 0.242 290 I C 2.271 178.173 176.117 -0.358 0.000 1.088 290 I CA 1.500 62.567 61.300 -0.387 0.000 1.357 290 I CB -0.387 37.272 38.000 -0.569 0.000 1.051 290 I HN 0.421 nan 8.210 nan 0.000 0.409 291 Y N 0.587 120.852 120.300 -0.058 0.000 2.439 291 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 291 Y C 2.613 178.517 175.900 0.005 0.000 1.130 291 Y CA 0.840 58.927 58.100 -0.021 0.000 1.254 291 Y CB -0.238 38.208 38.460 -0.023 0.000 1.000 291 Y HN 0.216 nan 8.280 nan 0.000 0.554 292 Q N -0.949 118.920 119.800 0.115 0.000 2.187 292 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 292 Q C 0.234 176.278 176.000 0.074 0.000 0.957 292 Q CA 0.441 56.301 55.803 0.096 0.000 0.857 292 Q CB -0.027 28.768 28.738 0.095 0.000 0.929 292 Q HN 0.282 nan 8.270 nan 0.000 0.453 293 F N 1.675 121.568 119.950 -0.095 0.000 2.406 293 F HA 0.035 4.562 4.527 0.000 0.000 0.327 293 F C 0.143 175.900 175.800 -0.072 0.000 1.153 293 F CA -0.314 57.613 58.000 -0.121 0.000 1.218 293 F CB 0.741 39.639 39.000 -0.170 0.000 1.215 293 F HN -0.116 nan 8.300 nan 0.000 0.570 294 D N 3.106 123.351 120.400 -0.258 0.000 2.163 294 D HA 0.281 4.921 4.640 0.000 0.000 0.248 294 D C -0.751 175.546 176.300 -0.005 0.000 1.035 294 D CA -0.262 53.674 54.000 -0.106 0.000 0.872 294 D CB 1.649 42.352 40.800 -0.162 0.000 1.183 294 D HN 0.307 nan 8.370 nan 0.000 0.445 295 M N 2.500 122.106 119.600 0.009 0.000 2.066 295 M HA 0.547 5.027 4.480 0.000 0.000 0.340 295 M C -0.811 175.458 176.300 -0.052 0.000 1.053 295 M CA -0.437 54.872 55.300 0.014 0.000 0.983 295 M CB 0.866 33.487 32.600 0.035 0.000 1.520 295 M HN 0.382 nan 8.290 nan 0.000 0.428 296 A N 4.173 126.917 122.820 -0.127 0.000 2.246 296 A HA 0.856 5.176 4.320 0.000 0.000 0.291 296 A C -0.982 176.404 177.584 -0.330 0.000 1.103 296 A CA -0.658 51.245 52.037 -0.223 0.000 0.844 296 A CB 0.824 19.696 19.000 -0.214 0.000 1.136 296 A HN 0.712 nan 8.150 nan 0.000 0.500 297 V N -0.254 119.497 119.914 -0.273 0.000 2.686 297 V HA 0.415 4.535 4.120 0.000 0.000 0.306 297 V C -1.450 174.598 176.094 -0.078 0.000 1.065 297 V CA -0.283 61.911 62.300 -0.177 0.000 0.894 297 V CB 1.400 33.164 31.823 -0.098 0.000 1.004 297 V HN 0.788 nan 8.190 nan 0.000 0.424 298 Y N 2.549 122.737 120.300 -0.187 0.000 2.329 298 Y HA 0.632 5.182 4.550 0.000 0.000 0.328 298 Y C -0.051 175.917 175.900 0.113 0.000 0.992 298 Y CA -0.206 57.888 58.100 -0.009 0.000 1.151 298 Y CB 1.943 40.430 38.460 0.044 0.000 1.150 298 Y HN 0.670 nan 8.280 nan 0.000 0.450 299 T N 6.556 121.113 114.554 0.004 0.000 2.772 299 T HA 0.328 4.678 4.350 0.000 0.000 0.288 299 T C -0.667 174.025 174.700 -0.014 0.000 0.994 299 T CA -0.887 61.274 62.100 0.103 0.000 0.951 299 T CB 0.545 69.466 68.868 0.088 0.000 0.933 299 T HN 0.476 nan 8.240 nan 0.000 0.447 300 K N 3.567 124.039 120.400 0.120 0.000 2.231 300 K HA 0.360 4.680 4.320 0.000 0.000 0.275 300 K C -0.338 176.183 176.600 -0.132 0.000 1.105 300 K CA -0.216 56.062 56.287 -0.015 0.000 0.931 300 K CB 0.281 32.900 32.500 0.198 0.000 1.296 300 K HN 0.575 nan 8.250 nan 0.000 0.446 301 I N 4.352 124.786 120.570 -0.226 0.000 2.291 301 I HA 0.151 4.321 4.170 0.000 0.000 0.292 301 I C -0.219 175.705 176.117 -0.321 0.000 1.064 301 I CA -0.521 60.674 61.300 -0.175 0.000 1.269 301 I CB 0.088 38.028 38.000 -0.100 0.000 1.418 301 I HN 0.301 nan 8.210 nan 0.000 0.485 302 F N 6.847 126.660 119.950 -0.228 0.000 2.384 302 F HA 0.527 5.054 4.527 0.000 0.000 0.338 302 F C 0.098 175.712 175.800 -0.309 0.000 1.103 302 F CA -0.290 57.488 58.000 -0.369 0.000 1.157 302 F CB 0.872 39.306 39.000 -0.943 0.000 1.167 302 F HN 0.206 nan 8.300 nan 0.000 0.529 303 L N 2.832 124.169 121.223 0.191 0.000 2.431 303 L HA 0.491 4.831 4.340 0.000 0.000 0.266 303 L C -0.813 176.217 176.870 0.268 0.000 0.978 303 L CA -0.891 54.067 54.840 0.197 0.000 0.822 303 L CB 2.314 44.420 42.059 0.078 0.000 1.310 303 L HN 0.458 nan 8.230 nan 0.000 0.409 304 K N 2.092 122.541 120.400 0.081 0.000 2.292 304 K HA 0.741 5.061 4.320 0.000 0.000 0.257 304 K C -1.638 174.811 176.600 -0.253 0.000 0.940 304 K CA -0.170 56.126 56.287 0.014 0.000 0.811 304 K CB 1.039 33.472 32.500 -0.112 0.000 1.120 304 K HN 0.295 nan 8.250 nan 0.000 0.428 305 F N 4.279 124.400 119.950 0.284 0.000 2.579 305 F HA 0.427 4.954 4.527 0.000 0.000 0.324 305 F C -1.427 174.486 175.800 0.189 0.000 1.058 305 F CA -2.161 56.008 58.000 0.283 0.000 0.944 305 F CB 1.957 41.244 39.000 0.478 0.000 1.245 305 F HN 0.500 nan 8.300 nan 0.000 0.477 306 P HA -0.017 nan 4.420 nan 0.000 0.233 306 P C -0.646 176.750 177.300 0.159 0.000 1.167 306 P CA 0.915 64.127 63.100 0.188 0.000 0.770 306 P CB 0.395 32.177 31.700 0.137 0.000 0.837 307 R N -2.138 118.489 120.500 0.211 0.000 2.712 307 R HA 0.455 4.795 4.340 0.000 0.000 0.272 307 R C -0.864 175.399 176.300 -0.062 0.000 1.032 307 R CA -1.143 54.990 56.100 0.055 0.000 0.874 307 R CB 0.932 31.240 30.300 0.013 0.000 1.256 307 R HN -0.320 nan 8.270 nan 0.000 0.468 308 K N 1.362 121.502 120.400 -0.433 0.000 2.185 308 K HA 0.234 4.554 4.320 0.000 0.000 0.271 308 K C -0.699 175.367 176.600 -0.890 0.000 1.013 308 K CA -0.420 55.110 56.287 -1.263 0.000 0.943 308 K CB 0.488 32.203 32.500 -1.309 0.000 0.998 308 K HN 0.711 nan 8.250 nan 0.000 0.468 309 F N 0.185 119.508 119.950 -1.045 0.000 2.974 309 F HA 0.318 4.845 4.527 0.000 0.000 0.357 309 F C -0.752 174.585 175.800 -0.771 0.000 1.114 309 F CA -1.255 56.348 58.000 -0.661 0.000 1.099 309 F CB -0.462 38.253 39.000 -0.475 0.000 1.205 309 F HN 0.435 nan 8.300 nan 0.000 0.535 310 W N 0.945 121.572 121.300 -1.121 0.000 2.655 310 W HA 0.899 5.559 4.660 0.000 0.000 0.358 310 W C -3.025 173.152 176.519 -0.570 0.000 1.100 310 W CA -3.076 53.614 57.345 -1.092 0.000 1.195 310 W CB -0.397 28.373 29.460 -1.150 0.000 1.403 310 W HN -0.348 nan 8.180 nan 0.000 0.589 311 P HA 0.125 nan 4.420 nan 0.000 0.269 311 P C -0.881 176.404 177.300 -0.026 0.000 1.209 311 P CA 0.125 63.169 63.100 -0.093 0.000 0.776 311 P CB 0.768 32.452 31.700 -0.026 0.000 0.876 312 E N 0.681 120.833 120.200 -0.080 0.000 2.343 312 E HA 0.699 5.049 4.350 0.000 0.000 0.270 312 E C -0.338 176.213 176.600 -0.081 0.000 0.895 312 E CA -0.848 55.519 56.400 -0.055 0.000 0.767 312 E CB 2.136 31.790 29.700 -0.076 0.000 1.248 312 E HN 0.662 nan 8.360 nan 0.000 0.440 313 G N 1.547 110.292 108.800 -0.092 0.000 2.347 313 G HA2 -0.104 3.856 3.960 0.000 0.000 0.341 313 G HA3 -0.104 3.856 3.960 0.000 0.000 0.341 313 G C -1.170 173.637 174.900 -0.155 0.000 1.287 313 G CA -1.092 43.943 45.100 -0.108 0.000 0.984 313 G HN 0.420 nan 8.290 nan 0.000 0.526 314 K N 0.436 120.722 120.400 -0.190 0.000 2.491 314 K HA 0.362 4.682 4.320 0.000 0.000 0.279 314 K C 1.541 177.853 176.600 -0.479 0.000 1.026 314 K CA 1.771 57.853 56.287 -0.341 0.000 1.070 314 K CB -0.158 32.148 32.500 -0.324 0.000 0.887 314 K HN 2.322 nan 8.250 nan 0.000 0.481 315 G N 3.733 112.142 108.800 -0.651 0.000 2.175 315 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 315 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 315 G C 0.768 175.615 174.900 -0.089 0.000 0.979 315 G CA 0.338 45.145 45.100 -0.489 0.000 0.663 315 G HN 0.654 nan 8.290 nan 0.000 0.533 316 R N 0.217 120.649 120.500 -0.113 0.000 2.240 316 R HA 0.142 4.482 4.340 0.000 0.000 0.203 316 R C 2.064 178.357 176.300 -0.012 0.000 1.011 316 R CA 1.004 57.083 56.100 -0.036 0.000 1.007 316 R CB -0.444 29.818 30.300 -0.063 0.000 0.911 316 R HN 0.753 nan 8.270 nan 0.000 0.468 317 E N -0.088 120.032 120.200 -0.133 0.000 2.097 317 E HA -0.127 4.223 4.350 0.000 0.000 0.196 317 E C -0.555 175.762 176.600 -0.473 0.000 1.000 317 E CA 0.984 57.144 56.400 -0.401 0.000 0.804 317 E CB 0.124 29.433 29.700 -0.653 0.000 0.740 317 E HN 0.101 nan 8.360 nan 0.000 0.454 318 F N 0.163 120.213 119.950 0.167 0.000 2.458 318 F HA 0.379 4.906 4.527 0.000 0.000 0.336 318 F C -0.399 175.631 175.800 0.383 0.000 1.114 318 F CA -1.215 56.917 58.000 0.220 0.000 0.987 318 F CB 1.380 40.513 39.000 0.222 0.000 1.130 318 F HN -0.088 nan 8.300 nan 0.000 0.458 319 F N 1.265 121.418 119.950 0.338 0.000 2.613 319 F HA 0.858 5.385 4.527 0.000 0.000 0.310 319 F C -2.097 173.935 175.800 0.387 0.000 1.085 319 F CA -1.418 56.783 58.000 0.335 0.000 0.945 319 F CB 1.355 40.570 39.000 0.358 0.000 1.298 319 F HN 0.173 nan 8.300 nan 0.000 0.455 320 L N 2.334 123.862 121.223 0.509 0.000 2.342 320 L HA 0.468 4.808 4.340 0.000 0.000 0.271 320 L C -1.602 175.601 176.870 0.555 0.000 1.008 320 L CA -1.199 53.889 54.840 0.414 0.000 0.818 320 L CB 2.243 44.433 42.059 0.219 0.000 1.296 320 L HN 0.737 nan 8.230 nan 0.000 0.427 321 Y N 1.693 122.210 120.300 0.362 0.000 2.356 321 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 321 Y C 0.100 176.151 175.900 0.251 0.000 0.958 321 Y CA -1.241 57.052 58.100 0.322 0.000 1.196 321 Y CB 1.551 40.231 38.460 0.366 0.000 1.137 321 Y HN 0.581 nan 8.280 nan 0.000 0.485 322 A N 5.064 127.759 122.820 -0.208 0.000 3.037 322 A HA 0.318 4.638 4.320 0.000 0.000 0.272 322 A C 0.481 177.830 177.584 -0.392 0.000 1.723 322 A CA 0.009 51.941 52.037 -0.175 0.000 1.413 322 A CB -0.888 18.155 19.000 0.073 0.000 1.112 322 A HN 0.643 nan 8.150 nan 0.000 0.606 323 S N 0.782 116.213 115.700 -0.448 0.000 2.585 323 S HA 0.209 4.679 4.470 0.000 0.000 0.273 323 S C 1.591 176.150 174.600 -0.068 0.000 1.339 323 S CA 0.100 58.149 58.200 -0.251 0.000 1.028 323 S CB 0.528 63.781 63.200 0.087 0.000 0.906 323 S HN 1.061 nan 8.310 nan 0.000 0.528 324 S N 3.101 118.788 115.700 -0.022 0.000 2.561 324 S HA 0.050 4.520 4.470 0.000 0.000 0.225 324 S C 0.731 175.330 174.600 -0.002 0.000 0.977 324 S CA 0.010 58.209 58.200 -0.003 0.000 0.926 324 S CB -0.223 62.981 63.200 0.006 0.000 0.769 324 S HN 0.722 nan 8.310 nan 0.000 0.533 325 R N 1.997 122.497 120.500 0.000 0.000 2.215 325 R HA 0.322 4.662 4.340 0.000 0.000 0.337 325 R C -0.178 176.142 176.300 0.033 0.000 1.010 325 R CA -0.729 55.365 56.100 -0.010 0.000 0.871 325 R CB 0.556 30.793 30.300 -0.105 0.000 1.134 325 R HN 0.223 nan 8.270 nan 0.000 0.477 326 R N 2.831 123.345 120.500 0.023 0.000 2.537 326 R HA -0.036 4.304 4.340 0.000 0.000 0.281 326 R C 0.544 176.837 176.300 -0.012 0.000 0.988 326 R CA 1.902 58.015 56.100 0.021 0.000 1.077 326 R CB 0.179 30.517 30.300 0.063 0.000 0.932 326 R HN 1.007 nan 8.270 nan 0.000 0.409 327 G N 3.129 111.811 108.800 -0.198 0.000 2.162 327 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 327 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 327 G C -0.356 174.360 174.900 -0.306 0.000 0.976 327 G CA 0.386 45.195 45.100 -0.485 0.000 0.655 327 G HN 0.711 nan 8.290 nan 0.000 0.533 328 Y N 1.176 121.333 120.300 -0.239 0.000 2.585 328 Y HA 0.439 4.989 4.550 0.000 0.000 0.354 328 Y C 1.103 176.995 175.900 -0.014 0.000 1.024 328 Y CA -0.604 57.394 58.100 -0.170 0.000 1.321 328 Y CB -0.690 37.768 38.460 -0.003 0.000 1.151 328 Y HN 0.359 nan 8.280 nan 0.000 0.525 329 Y N 2.558 122.616 120.300 -0.404 0.000 3.001 329 Y HA -0.334 4.216 4.550 0.000 0.000 0.207 329 Y C 1.606 177.468 175.900 -0.063 0.000 1.231 329 Y CA 0.440 58.337 58.100 -0.338 0.000 1.024 329 Y CB -1.101 37.164 38.460 -0.326 0.000 1.267 329 Y HN 0.823 nan 8.280 nan 0.000 0.501 330 G N -0.643 108.094 108.800 -0.104 0.000 2.492 330 G HA2 0.195 4.155 3.960 0.000 0.000 0.214 330 G HA3 0.195 4.155 3.960 0.000 0.000 0.214 330 G C 0.232 175.138 174.900 0.011 0.000 1.147 330 G CA 0.670 45.773 45.100 0.006 0.000 0.809 330 G HN 0.189 nan 8.290 nan 0.000 0.533 331 V N 0.833 120.596 119.914 -0.251 0.000 2.357 331 V HA 0.491 4.611 4.120 0.000 0.000 0.284 331 V C -1.100 174.681 176.094 -0.522 0.000 1.018 331 V CA -1.059 61.078 62.300 -0.272 0.000 0.841 331 V CB 0.796 32.384 31.823 -0.392 0.000 0.991 331 V HN 0.279 nan 8.190 nan 0.000 0.437 332 W N 2.670 123.726 121.300 -0.407 0.000 2.639 332 W HA 0.749 5.409 4.660 0.000 0.000 0.347 332 W C 0.049 176.182 176.519 -0.643 0.000 1.067 332 W CA -0.475 56.426 57.345 -0.741 0.000 1.218 332 W CB 1.420 29.819 29.460 -1.768 0.000 1.393 332 W HN 0.462 nan 8.180 nan 0.000 0.557 333 Q N 2.061 121.668 119.800 -0.322 0.000 2.289 333 Q HA 0.300 4.640 4.340 0.000 0.000 0.270 333 Q C -1.174 174.433 176.000 -0.655 0.000 1.038 333 Q CA -0.739 54.799 55.803 -0.441 0.000 0.812 333 Q CB 1.993 30.534 28.738 -0.329 0.000 1.300 333 Q HN 0.564 nan 8.270 nan 0.000 0.427 334 E N 2.300 122.153 120.200 -0.578 0.000 2.214 334 E HA 0.324 4.674 4.350 0.000 0.000 0.274 334 E C -1.086 175.096 176.600 -0.696 0.000 0.977 334 E CA -0.505 55.570 56.400 -0.541 0.000 0.827 334 E CB 0.698 30.233 29.700 -0.275 0.000 1.130 334 E HN 0.522 nan 8.360 nan 0.000 0.394 335 F N 1.401 121.333 119.950 -0.031 0.000 2.819 335 F HA 0.161 4.688 4.527 0.000 0.000 0.294 335 F C 1.437 177.152 175.800 -0.142 0.000 1.166 335 F CA -0.344 57.582 58.000 -0.125 0.000 1.374 335 F CB -0.034 38.991 39.000 0.042 0.000 0.956 335 F HN 0.712 nan 8.300 nan 0.000 0.509 336 E N 0.690 120.894 120.200 0.006 0.000 2.136 336 E HA -0.302 4.048 4.350 0.000 0.000 0.202 336 E C 1.415 177.935 176.600 -0.133 0.000 1.019 336 E CA 1.821 58.204 56.400 -0.028 0.000 0.819 336 E CB -0.230 29.442 29.700 -0.048 0.000 0.739 336 E HN 0.479 nan 8.360 nan 0.000 0.458 337 K N -0.029 120.185 120.400 -0.310 0.000 2.099 337 K HA -0.021 4.299 4.320 0.000 0.000 0.203 337 K C 2.348 178.564 176.600 -0.641 0.000 1.047 337 K CA 1.082 57.061 56.287 -0.514 0.000 0.963 337 K CB 0.076 32.030 32.500 -0.910 0.000 0.759 337 K HN 0.018 nan 8.250 nan 0.000 0.451 338 Q N -0.215 119.140 119.800 -0.742 0.000 2.046 338 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 338 Q C 0.083 175.618 176.000 -0.774 0.000 0.975 338 Q CA 1.434 56.714 55.803 -0.871 0.000 0.836 338 Q CB 0.111 28.120 28.738 -1.214 0.000 0.896 338 Q HN 0.350 nan 8.270 nan 0.000 0.428 339 Y N 0.197 120.497 120.300 0.000 0.000 2.511 339 Y HA 0.328 4.878 4.550 0.000 0.000 0.356 339 Y C -2.210 173.734 175.900 0.074 0.000 1.002 339 Y CA -2.833 55.284 58.100 0.029 0.000 1.127 339 Y CB 0.635 39.100 38.460 0.008 0.000 1.137 339 Y HN 0.019 nan 8.280 nan 0.000 0.652 340 P HA -0.110 nan 4.420 nan 0.000 0.261 340 P C 0.105 177.475 177.300 0.116 0.000 1.173 340 P CA 0.873 64.029 63.100 0.093 0.000 0.760 340 P CB 0.835 32.563 31.700 0.046 0.000 0.783 341 D N 1.044 121.508 120.400 0.106 0.000 3.059 341 D HA -0.231 4.409 4.640 0.000 0.000 0.213 341 D C 1.157 177.530 176.300 0.122 0.000 1.144 341 D CA 1.764 55.815 54.000 0.085 0.000 0.975 341 D CB -1.547 39.281 40.800 0.045 0.000 1.125 341 D HN 0.554 nan 8.370 nan 0.000 0.412 342 A N 0.227 123.159 122.820 0.186 0.000 2.167 342 A HA -0.019 4.301 4.320 0.000 0.000 0.214 342 A C 1.076 178.813 177.584 0.254 0.000 1.151 342 A CA 1.083 53.230 52.037 0.184 0.000 0.735 342 A CB 0.083 19.198 19.000 0.192 0.000 0.802 342 A HN 0.252 nan 8.150 nan 0.000 0.467 343 N N -1.442 117.469 118.700 0.352 0.000 2.754 343 N HA -0.126 4.614 4.740 0.000 0.000 0.248 343 N C -0.564 175.360 175.510 0.689 0.000 1.093 343 N CA 1.068 54.440 53.050 0.538 0.000 0.699 343 N CB -1.792 36.925 38.487 0.383 0.000 1.016 343 N HN 0.256 nan 8.380 nan 0.000 0.552 344 V N 0.713 120.983 119.914 0.593 0.000 2.547 344 V HA 0.588 4.708 4.120 0.000 0.000 0.299 344 V C 0.712 177.094 176.094 0.479 0.000 1.040 344 V CA -0.605 62.039 62.300 0.574 0.000 0.913 344 V CB 2.365 34.513 31.823 0.542 0.000 0.992 344 V HN 0.110 nan 8.190 nan 0.000 0.449 345 L N 4.167 125.638 121.223 0.413 0.000 2.354 345 L HA 0.659 4.999 4.340 0.000 0.000 0.264 345 L C -1.260 175.793 176.870 0.304 0.000 1.008 345 L CA -0.865 54.097 54.840 0.205 0.000 0.819 345 L CB 2.201 44.361 42.059 0.168 0.000 1.339 345 L HN 0.468 nan 8.230 nan 0.000 0.420 346 L N 2.627 123.931 121.223 0.135 0.000 2.376 346 L HA 0.660 5.000 4.340 0.000 0.000 0.275 346 L C -1.308 175.365 176.870 -0.327 0.000 0.987 346 L CA -0.346 54.417 54.840 -0.127 0.000 0.828 346 L CB 1.847 43.900 42.059 -0.009 0.000 1.249 346 L HN 0.312 nan 8.230 nan 0.000 0.409 347 V N 4.777 124.351 119.914 -0.568 0.000 2.513 347 V HA 0.718 4.838 4.120 0.000 0.000 0.299 347 V C -0.375 175.405 176.094 -0.523 0.000 1.035 347 V CA 0.041 61.758 62.300 -0.972 0.000 0.889 347 V CB 2.183 32.949 31.823 -1.761 0.000 0.988 347 V HN 0.942 nan 8.190 nan 0.000 0.440 348 T N 6.423 120.725 114.554 -0.420 0.000 2.823 348 T HA 0.697 5.047 4.350 0.000 0.000 0.279 348 T C -0.440 174.134 174.700 -0.209 0.000 0.998 348 T CA -0.268 61.674 62.100 -0.263 0.000 0.994 348 T CB 1.429 70.220 68.868 -0.129 0.000 0.960 348 T HN 1.040 nan 8.240 nan 0.000 0.448 349 V N 0.443 120.243 119.914 -0.190 0.000 3.141 349 V HA 1.030 5.150 4.120 0.000 0.000 0.312 349 V C -0.342 175.719 176.094 -0.054 0.000 1.157 349 V CA -0.893 61.352 62.300 -0.092 0.000 1.041 349 V CB 1.870 33.589 31.823 -0.174 0.000 1.071 349 V HN 1.045 nan 8.190 nan 0.000 0.441 350 T N -2.413 112.172 114.554 0.051 0.000 2.754 350 T HA 0.648 4.998 4.350 0.000 0.000 0.296 350 T C 0.027 174.732 174.700 0.009 0.000 1.205 350 T CA 0.526 62.646 62.100 0.033 0.000 1.009 350 T CB 1.443 70.358 68.868 0.079 0.000 1.368 350 T HN 1.710 nan 8.240 nan 0.000 0.509 351 D N 0.355 120.731 120.400 -0.040 0.000 3.740 351 D HA -0.281 4.359 4.640 0.000 0.000 0.147 351 D C 1.308 177.541 176.300 -0.112 0.000 0.885 351 D CA 2.199 56.150 54.000 -0.081 0.000 1.051 351 D CB -1.079 39.715 40.800 -0.010 0.000 0.480 351 D HN 0.828 nan 8.370 nan 0.000 0.469 352 E N -0.285 119.876 120.200 -0.066 0.000 2.058 352 E HA -0.216 4.134 4.350 0.000 0.000 0.194 352 E C 1.989 178.552 176.600 -0.061 0.000 0.997 352 E CA 1.342 57.698 56.400 -0.072 0.000 0.801 352 E CB -0.172 29.511 29.700 -0.028 0.000 0.746 352 E HN 0.360 nan 8.360 nan 0.000 0.450 353 E N 0.381 120.559 120.200 -0.037 0.000 2.110 353 E HA -0.115 4.235 4.350 0.000 0.000 0.193 353 E C 2.244 178.815 176.600 -0.050 0.000 0.988 353 E CA 0.617 56.986 56.400 -0.052 0.000 0.804 353 E CB -0.164 29.472 29.700 -0.107 0.000 0.745 353 E HN 0.059 nan 8.360 nan 0.000 0.458 354 S N 0.732 116.398 115.700 -0.056 0.000 2.359 354 S HA -0.151 4.319 4.470 0.000 0.000 0.224 354 S C 1.914 176.497 174.600 -0.027 0.000 1.035 354 S CA 1.136 59.319 58.200 -0.028 0.000 1.018 354 S CB -0.135 63.042 63.200 -0.040 0.000 0.876 354 S HN 0.257 nan 8.310 nan 0.000 0.448 355 R N 0.652 121.047 120.500 -0.175 0.000 2.120 355 R HA -0.010 4.330 4.340 0.000 0.000 0.234 355 R C 2.574 178.904 176.300 0.051 0.000 1.123 355 R CA 1.126 57.085 56.100 -0.234 0.000 0.975 355 R CB -0.225 29.697 30.300 -0.631 0.000 0.866 355 R HN 0.318 nan 8.270 nan 0.000 0.446 356 R N 1.144 121.659 120.500 0.025 0.000 2.066 356 R HA -0.064 4.276 4.340 0.000 0.000 0.232 356 R C 2.135 178.501 176.300 0.111 0.000 1.131 356 R CA 1.303 57.449 56.100 0.076 0.000 0.955 356 R CB -0.162 30.170 30.300 0.053 0.000 0.851 356 R HN 0.146 nan 8.270 nan 0.000 0.432 357 I N 0.978 121.604 120.570 0.094 0.000 2.286 357 I HA -0.225 3.945 4.170 0.000 0.000 0.248 357 I C 2.012 178.215 176.117 0.143 0.000 1.115 357 I CA 1.363 62.733 61.300 0.116 0.000 1.392 357 I CB -0.240 37.818 38.000 0.097 0.000 1.065 357 I HN 0.313 nan 8.210 nan 0.000 0.418 358 E N 0.503 120.815 120.200 0.186 0.000 2.204 358 E HA -0.252 4.098 4.350 0.000 0.000 0.195 358 E C 1.716 178.426 176.600 0.183 0.000 0.990 358 E CA 0.913 57.445 56.400 0.219 0.000 0.821 358 E CB -0.076 29.839 29.700 0.359 0.000 0.750 358 E HN 0.614 nan 8.360 nan 0.000 0.477 359 Q N 0.405 120.323 119.800 0.198 0.000 2.365 359 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 359 Q C 0.516 176.581 176.000 0.107 0.000 0.929 359 Q CA 0.146 56.039 55.803 0.150 0.000 0.948 359 Q CB 0.208 29.051 28.738 0.175 0.000 1.043 359 Q HN 0.315 nan 8.270 nan 0.000 0.505 360 Q N -0.899 118.964 119.800 0.105 0.000 2.587 360 Q HA 0.521 4.861 4.340 0.000 0.000 0.293 360 Q C -0.586 175.462 176.000 0.081 0.000 1.083 360 Q CA -0.952 54.904 55.803 0.089 0.000 0.792 360 Q CB 1.103 29.901 28.738 0.099 0.000 1.484 360 Q HN 0.012 nan 8.270 nan 0.000 0.446 361 S N -0.143 115.600 115.700 0.072 0.000 2.593 361 S HA 0.057 4.527 4.470 0.000 0.000 0.269 361 S C 0.015 174.658 174.600 0.072 0.000 1.334 361 S CA -0.023 58.215 58.200 0.064 0.000 1.015 361 S CB 0.571 63.804 63.200 0.055 0.000 0.912 361 S HN 0.632 nan 8.310 nan 0.000 0.541 362 D N 0.705 121.144 120.400 0.065 0.000 2.219 362 D HA -0.073 4.567 4.640 0.000 0.000 0.205 362 D C 1.670 178.008 176.300 0.064 0.000 0.970 362 D CA 1.257 55.298 54.000 0.069 0.000 0.851 362 D CB -0.252 40.587 40.800 0.065 0.000 0.943 362 D HN 0.866 nan 8.370 nan 0.000 0.488 363 E N 0.316 120.551 120.200 0.058 0.000 2.106 363 E HA -0.196 4.154 4.350 0.000 0.000 0.192 363 E C 1.952 178.588 176.600 0.060 0.000 0.984 363 E CA 0.669 57.101 56.400 0.053 0.000 0.806 363 E CB 0.118 29.846 29.700 0.046 0.000 0.750 363 E HN 0.238 nan 8.360 nan 0.000 0.458 364 Q N -0.394 119.448 119.800 0.070 0.000 2.123 364 Q HA -0.113 4.227 4.340 0.000 0.000 0.199 364 Q C 1.832 177.893 176.000 0.101 0.000 0.966 364 Q CA 1.785 57.639 55.803 0.084 0.000 0.845 364 Q CB 0.127 28.918 28.738 0.090 0.000 0.907 364 Q HN 0.199 nan 8.270 nan 0.000 0.439 365 T N 0.717 115.334 114.554 0.105 0.000 2.821 365 T HA -0.138 4.212 4.350 0.000 0.000 0.267 365 T C 1.585 176.310 174.700 0.041 0.000 1.046 365 T CA 1.459 63.634 62.100 0.125 0.000 1.139 365 T CB -0.113 68.835 68.868 0.133 0.000 0.871 365 T HN 0.299 nan 8.240 nan 0.000 0.454 366 K N 1.251 121.674 120.400 0.039 0.000 2.097 366 K HA 0.018 4.338 4.320 0.000 0.000 0.206 366 K C 2.404 179.015 176.600 0.018 0.000 1.049 366 K CA 1.180 57.477 56.287 0.017 0.000 0.933 366 K CB -0.296 32.224 32.500 0.033 0.000 0.717 366 K HN 0.259 nan 8.250 nan 0.000 0.442 367 A N 1.098 123.942 122.820 0.041 0.000 1.930 367 A HA -0.156 4.164 4.320 0.000 0.000 0.217 367 A C 1.808 179.421 177.584 0.049 0.000 1.175 367 A CA 1.564 53.631 52.037 0.049 0.000 0.627 367 A CB -0.402 18.634 19.000 0.061 0.000 0.815 367 A HN 0.482 nan 8.150 nan 0.000 0.443 368 E N -0.367 119.870 120.200 0.061 0.000 2.072 368 E HA -0.134 4.216 4.350 0.000 0.000 0.191 368 E C 1.799 178.342 176.600 -0.095 0.000 0.985 368 E CA 1.197 57.662 56.400 0.109 0.000 0.801 368 E CB -0.252 29.606 29.700 0.263 0.000 0.750 368 E HN 0.702 nan 8.360 nan 0.000 0.452 369 I N 0.641 121.035 120.570 -0.293 0.000 2.315 369 I HA -0.244 3.926 4.170 0.000 0.000 0.248 369 I C 2.262 178.340 176.117 -0.064 0.000 1.117 369 I CA 0.574 61.653 61.300 -0.367 0.000 1.404 369 I CB -0.083 37.732 38.000 -0.308 0.000 1.071 369 I HN 0.164 nan 8.210 nan 0.000 0.419 370 M N -0.063 119.542 119.600 0.008 0.000 2.159 370 M HA -0.243 4.237 4.480 0.000 0.000 0.263 370 M C 2.310 178.614 176.300 0.007 0.000 1.063 370 M CA 1.673 57.001 55.300 0.047 0.000 1.110 370 M CB -1.278 31.358 32.600 0.060 0.000 1.374 370 M HN 0.345 nan 8.290 nan 0.000 0.411 371 Q N 0.136 119.947 119.800 0.019 0.000 2.084 371 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 371 Q C 1.990 177.993 176.000 0.005 0.000 0.978 371 Q CA 1.610 57.433 55.803 0.035 0.000 0.844 371 Q CB 0.110 28.899 28.738 0.085 0.000 0.898 371 Q HN 0.301 nan 8.270 nan 0.000 0.426 372 V N 1.212 121.109 119.914 -0.028 0.000 2.261 372 V HA -0.299 3.821 4.120 0.000 0.000 0.246 372 V C 2.414 178.338 176.094 -0.284 0.000 1.047 372 V CA 1.722 63.908 62.300 -0.191 0.000 1.015 372 V CB -0.573 31.105 31.823 -0.240 0.000 0.642 372 V HN 0.419 nan 8.190 nan 0.000 0.446 373 L N -0.586 120.531 121.223 -0.176 0.000 2.081 373 L HA -0.238 4.102 4.340 0.000 0.000 0.212 373 L C 2.741 179.589 176.870 -0.036 0.000 1.080 373 L CA 1.785 56.561 54.840 -0.107 0.000 0.754 373 L CB -0.552 41.508 42.059 0.002 0.000 0.893 373 L HN 0.265 nan 8.230 nan 0.000 0.433 374 R N -0.326 120.134 120.500 -0.067 0.000 2.148 374 R HA -0.100 4.240 4.340 0.000 0.000 0.223 374 R C 2.224 178.507 176.300 -0.029 0.000 1.088 374 R CA 0.821 56.893 56.100 -0.047 0.000 0.985 374 R CB -0.049 30.223 30.300 -0.047 0.000 0.880 374 R HN 0.336 nan 8.270 nan 0.000 0.451 375 K N 0.030 120.404 120.400 -0.044 0.000 2.167 375 K HA 0.011 4.331 4.320 0.000 0.000 0.203 375 K C 1.974 178.548 176.600 -0.044 0.000 1.052 375 K CA 1.045 57.330 56.287 -0.003 0.000 0.956 375 K CB 0.088 32.628 32.500 0.067 0.000 0.735 375 K HN 0.119 nan 8.250 nan 0.000 0.451 376 M N -0.472 119.007 119.600 -0.202 0.000 2.156 376 M HA -0.056 4.424 4.480 0.000 0.000 0.264 376 M C 0.131 176.055 176.300 -0.628 0.000 1.067 376 M CA 1.492 56.508 55.300 -0.474 0.000 1.131 376 M CB 0.282 32.278 32.600 -1.007 0.000 1.368 376 M HN -0.046 nan 8.290 nan 0.000 0.416 377 F N -0.549 119.379 119.950 -0.037 0.000 2.523 377 F HA 0.296 4.823 4.527 0.000 0.000 0.322 377 F C -1.754 174.033 175.800 -0.022 0.000 1.361 377 F CA -1.936 56.068 58.000 0.007 0.000 1.151 377 F CB -0.053 38.968 39.000 0.035 0.000 1.391 377 F HN -0.052 nan 8.300 nan 0.000 0.566 378 P HA -0.101 nan 4.420 nan 0.000 0.218 378 P C 1.648 178.975 177.300 0.046 0.000 1.149 378 P CA 1.249 64.376 63.100 0.046 0.000 0.817 378 P CB 0.265 31.979 31.700 0.024 0.000 0.785 379 G N -0.921 107.919 108.800 0.068 0.000 2.985 379 G HA2 -0.024 3.936 3.960 0.000 0.000 0.209 379 G HA3 -0.024 3.936 3.960 0.000 0.000 0.209 379 G C 0.787 175.709 174.900 0.036 0.000 1.165 379 G CA 0.029 45.155 45.100 0.043 0.000 0.776 379 G HN 0.182 nan 8.290 nan 0.000 0.541 380 K N 0.344 120.777 120.400 0.055 0.000 2.132 380 K HA 0.273 4.593 4.320 0.000 0.000 0.241 380 K C -1.328 175.247 176.600 -0.042 0.000 1.000 380 K CA -0.630 55.666 56.287 0.015 0.000 0.911 380 K CB 1.331 33.860 32.500 0.049 0.000 1.093 380 K HN -0.087 nan 8.250 nan 0.000 0.460 381 D N 1.226 121.582 120.400 -0.074 0.000 2.473 381 D HA 0.164 4.804 4.640 0.000 0.000 0.226 381 D C -1.064 175.120 176.300 -0.193 0.000 1.089 381 D CA -0.496 53.444 54.000 -0.099 0.000 0.883 381 D CB 0.574 41.337 40.800 -0.063 0.000 1.029 381 D HN 0.017 nan 8.370 nan 0.000 0.517 382 V N 6.781 126.512 119.914 -0.306 0.000 2.387 382 V HA 0.285 4.405 4.120 0.000 0.000 0.260 382 V C -1.661 174.221 176.094 -0.354 0.000 1.054 382 V CA -1.202 60.722 62.300 -0.627 0.000 0.967 382 V CB 0.568 31.922 31.823 -0.782 0.000 1.036 382 V HN 0.494 nan 8.190 nan 0.000 0.481 383 P HA 0.173 nan 4.420 nan 0.000 0.275 383 P C -0.482 176.909 177.300 0.151 0.000 1.228 383 P CA -0.386 62.718 63.100 0.007 0.000 0.786 383 P CB 0.907 32.675 31.700 0.114 0.000 0.927 384 D N 1.405 121.886 120.400 0.135 0.000 2.455 384 D HA 0.202 4.842 4.640 0.000 0.000 0.241 384 D C 0.099 176.531 176.300 0.220 0.000 1.138 384 D CA 0.134 54.235 54.000 0.168 0.000 0.877 384 D CB 0.465 41.315 40.800 0.083 0.000 1.187 384 D HN 0.411 nan 8.370 nan 0.000 0.451 385 A N 2.674 125.568 122.820 0.124 0.000 2.511 385 A HA 0.228 4.548 4.320 0.000 0.000 0.242 385 A C 1.375 178.895 177.584 -0.107 0.000 1.069 385 A CA 0.449 52.311 52.037 -0.292 0.000 0.763 385 A CB -0.004 18.693 19.000 -0.506 0.000 1.001 385 A HN 0.707 nan 8.150 nan 0.000 0.498 386 T N -1.103 113.388 114.554 -0.104 0.000 3.081 386 T HA 0.214 4.564 4.350 0.000 0.000 0.250 386 T C 0.177 174.843 174.700 -0.056 0.000 1.100 386 T CA 0.703 62.776 62.100 -0.044 0.000 1.038 386 T CB -0.015 68.837 68.868 -0.026 0.000 0.962 386 T HN 0.625 nan 8.240 nan 0.000 0.516 387 D N -0.282 120.080 120.400 -0.065 0.000 2.654 387 D HA 0.582 5.222 4.640 0.000 0.000 0.231 387 D C -1.801 174.624 176.300 0.208 0.000 1.239 387 D CA -0.637 53.374 54.000 0.018 0.000 0.790 387 D CB 2.828 43.525 40.800 -0.171 0.000 1.480 387 D HN 0.281 nan 8.370 nan 0.000 0.442 388 I N 1.737 122.497 120.570 0.315 0.000 2.752 388 I HA 0.499 4.669 4.170 0.000 0.000 0.295 388 I C -2.166 174.095 176.117 0.239 0.000 1.219 388 I CA -0.840 60.617 61.300 0.262 0.000 1.030 388 I CB 2.080 40.145 38.000 0.107 0.000 1.259 388 I HN 0.245 nan 8.210 nan 0.000 0.423 389 L N 8.336 129.565 121.223 0.009 0.000 2.372 389 L HA 0.620 4.960 4.340 0.000 0.000 0.274 389 L C -1.639 175.250 176.870 0.031 0.000 0.988 389 L CA -0.410 54.420 54.840 -0.017 0.000 0.833 389 L CB 1.736 43.630 42.059 -0.275 0.000 1.236 389 L HN 0.328 nan 8.230 nan 0.000 0.410 390 V N 6.991 126.941 119.914 0.060 0.000 2.275 390 V HA 0.447 4.567 4.120 0.000 0.000 0.272 390 V C -2.049 174.092 176.094 0.078 0.000 1.028 390 V CA -1.316 61.030 62.300 0.077 0.000 0.810 390 V CB 0.904 32.774 31.823 0.079 0.000 1.043 390 V HN 0.714 nan 8.190 nan 0.000 0.453 391 P HA 0.297 nan 4.420 nan 0.000 0.268 391 P C -0.167 177.163 177.300 0.050 0.000 1.205 391 P CA -0.131 62.998 63.100 0.049 0.000 0.771 391 P CB 0.483 32.325 31.700 0.237 0.000 0.858 392 R N 2.271 122.713 120.500 -0.097 0.000 2.868 392 R HA 0.165 4.505 4.340 0.000 0.000 0.289 392 R C 0.212 176.539 176.300 0.045 0.000 1.443 392 R CA -0.133 55.987 56.100 0.034 0.000 1.651 392 R CB -0.035 30.276 30.300 0.018 0.000 1.242 392 R HN 0.628 nan 8.270 nan 0.000 0.621 393 W N -0.324 121.075 121.300 0.165 0.000 2.388 393 W HA -0.166 4.494 4.660 0.000 0.000 0.294 393 W C 1.820 178.488 176.519 0.249 0.000 1.212 393 W CA 0.384 57.833 57.345 0.174 0.000 1.271 393 W CB -0.088 29.456 29.460 0.140 0.000 1.126 393 W HN 0.550 nan 8.180 nan 0.000 0.535 394 W N 0.951 122.416 121.300 0.275 0.000 2.388 394 W HA -0.129 4.532 4.660 0.000 0.000 0.294 394 W C 2.007 178.599 176.519 0.121 0.000 1.212 394 W CA 1.869 59.317 57.345 0.173 0.000 1.271 394 W CB -0.680 28.850 29.460 0.117 0.000 1.126 394 W HN -0.336 nan 8.180 nan 0.000 0.535 395 S N -0.164 115.527 115.700 -0.015 0.000 2.522 395 S HA -0.105 4.365 4.470 0.000 0.000 0.227 395 S C 0.287 174.795 174.600 -0.155 0.000 0.986 395 S CA 0.530 58.571 58.200 -0.266 0.000 0.929 395 S CB -0.435 62.666 63.200 -0.165 0.000 0.769 395 S HN 0.183 nan 8.310 nan 0.000 0.529 396 D N 2.133 122.528 120.400 -0.008 0.000 2.325 396 D HA 0.046 4.686 4.640 0.000 0.000 0.251 396 D C 1.300 177.562 176.300 -0.063 0.000 1.196 396 D CA -0.398 53.594 54.000 -0.012 0.000 0.866 396 D CB 0.725 41.634 40.800 0.181 0.000 1.101 396 D HN 0.285 nan 8.370 nan 0.000 0.476 397 R N 3.302 123.623 120.500 -0.298 0.000 2.241 397 R HA -0.106 4.234 4.340 0.000 0.000 0.224 397 R C 1.161 177.299 176.300 -0.270 0.000 1.101 397 R CA 1.041 56.950 56.100 -0.320 0.000 0.995 397 R CB -0.446 29.611 30.300 -0.406 0.000 0.870 397 R HN 0.386 nan 8.270 nan 0.000 0.463 398 F N -0.687 119.194 119.950 -0.115 0.000 2.797 398 F HA 0.156 4.683 4.527 0.000 0.000 0.302 398 F C 0.777 176.132 175.800 -0.743 0.000 1.130 398 F CA -0.004 57.746 58.000 -0.416 0.000 1.387 398 F CB 0.287 38.959 39.000 -0.547 0.000 1.107 398 F HN -0.050 nan 8.300 nan 0.000 0.577 399 Y N -1.852 118.603 120.300 0.257 0.000 2.820 399 Y HA 0.183 4.733 4.550 0.000 0.000 0.261 399 Y C 0.860 176.884 175.900 0.207 0.000 1.123 399 Y CA -0.757 57.510 58.100 0.280 0.000 1.217 399 Y CB 0.085 38.840 38.460 0.493 0.000 1.432 399 Y HN -0.381 nan 8.280 nan 0.000 0.461 400 K N 1.084 121.685 120.400 0.335 0.000 3.071 400 K HA -0.114 4.206 4.320 0.000 0.000 0.265 400 K C 0.136 176.964 176.600 0.380 0.000 1.060 400 K CA 1.082 57.534 56.287 0.276 0.000 0.767 400 K CB -1.782 30.815 32.500 0.162 0.000 1.241 400 K HN 0.838 nan 8.250 nan 0.000 0.486 401 G N -2.268 106.775 108.800 0.406 0.000 2.369 401 G HA2 0.104 4.064 3.960 0.000 0.000 0.295 401 G HA3 0.104 4.064 3.960 0.000 0.000 0.295 401 G C 0.455 175.425 174.900 0.116 0.000 1.298 401 G CA 0.469 45.717 45.100 0.246 0.000 0.940 401 G HN 0.206 nan 8.290 nan 0.000 0.536 402 T N -2.585 111.860 114.554 -0.182 0.000 3.056 402 T HA 0.622 4.972 4.350 0.000 0.000 0.241 402 T C 0.480 175.026 174.700 -0.256 0.000 1.006 402 T CA 1.638 63.491 62.100 -0.411 0.000 1.115 402 T CB 0.062 68.575 68.868 -0.592 0.000 0.939 402 T HN 1.904 nan 8.240 nan 0.000 0.462 403 F N 0.627 120.550 119.950 -0.045 0.000 2.746 403 F HA 0.686 5.213 4.527 0.000 0.000 0.311 403 F C -0.479 175.340 175.800 0.032 0.000 1.135 403 F CA -1.700 56.283 58.000 -0.030 0.000 0.954 403 F CB 0.531 39.459 39.000 -0.119 0.000 1.276 403 F HN 0.126 nan 8.300 nan 0.000 0.440 404 S N 1.292 117.194 115.700 0.337 0.000 2.593 404 S HA 0.591 5.061 4.470 0.000 0.000 0.269 404 S C -0.686 174.116 174.600 0.336 0.000 1.334 404 S CA -0.241 58.154 58.200 0.325 0.000 1.015 404 S CB 1.296 64.781 63.200 0.476 0.000 0.912 404 S HN 0.914 nan 8.310 nan 0.000 0.541 405 N N 0.121 118.916 118.700 0.158 0.000 2.287 405 N HA 0.264 5.004 4.740 0.000 0.000 0.289 405 N C -2.015 173.302 175.510 -0.321 0.000 1.066 405 N CA -0.607 52.471 53.050 0.046 0.000 0.841 405 N CB 1.162 39.673 38.487 0.040 0.000 1.599 405 N HN 0.805 nan 8.380 nan 0.000 0.476 406 W N 6.651 127.697 121.300 -0.423 0.000 2.387 406 W HA 0.436 5.096 4.660 0.000 0.000 0.310 406 W C -2.529 173.698 176.519 -0.486 0.000 1.181 406 W CA -1.914 55.036 57.345 -0.659 0.000 1.333 406 W CB 0.366 29.687 29.460 -0.232 0.000 1.286 406 W HN 0.422 nan 8.180 nan 0.000 0.455 407 P HA 0.071 nan 4.420 nan 0.000 0.282 407 P C -0.450 176.890 177.300 0.067 0.000 1.259 407 P CA -0.371 62.680 63.100 -0.082 0.000 0.826 407 P CB 2.028 33.632 31.700 -0.160 0.000 1.064 408 V N 1.458 121.375 119.914 0.005 0.000 2.655 408 V HA 0.393 4.513 4.120 0.000 0.000 0.300 408 V C 1.264 177.387 176.094 0.049 0.000 1.044 408 V CA 1.899 64.211 62.300 0.020 0.000 1.095 408 V CB -0.412 31.397 31.823 -0.023 0.000 0.952 408 V HN 1.025 nan 8.190 nan 0.000 0.485 409 G N 4.175 113.027 108.800 0.086 0.000 2.339 409 G HA2 -0.178 3.782 3.960 0.000 0.000 0.209 409 G HA3 -0.178 3.782 3.960 0.000 0.000 0.209 409 G C 0.040 175.031 174.900 0.153 0.000 1.015 409 G CA -0.031 45.124 45.100 0.092 0.000 0.635 409 G HN 1.295 nan 8.290 nan 0.000 0.499 410 V N 4.198 124.249 119.914 0.228 0.000 2.406 410 V HA 0.442 4.562 4.120 0.000 0.000 0.272 410 V C 0.668 177.058 176.094 0.493 0.000 1.043 410 V CA -0.166 62.317 62.300 0.304 0.000 0.915 410 V CB 0.987 32.946 31.823 0.226 0.000 0.988 410 V HN 0.658 nan 8.190 nan 0.000 0.466 411 N N 5.021 123.945 118.700 0.374 0.000 2.478 411 N HA 0.341 5.081 4.740 0.000 0.000 0.275 411 N C 1.085 176.873 175.510 0.463 0.000 1.221 411 N CA -0.906 52.375 53.050 0.385 0.000 0.979 411 N CB 1.612 40.259 38.487 0.266 0.000 1.202 411 N HN 0.466 nan 8.380 nan 0.000 0.564 412 R N -0.548 120.195 120.500 0.404 0.000 2.083 412 R HA -0.252 4.088 4.340 0.000 0.000 0.237 412 R C 1.824 178.366 176.300 0.403 0.000 1.137 412 R CA 1.543 57.892 56.100 0.416 0.000 0.951 412 R CB -0.612 29.850 30.300 0.270 0.000 0.851 412 R HN 0.747 nan 8.270 nan 0.000 0.434 413 Y N 1.681 122.101 120.300 0.200 0.000 2.200 413 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 413 Y C 1.762 177.750 175.900 0.145 0.000 1.137 413 Y CA 1.914 60.102 58.100 0.148 0.000 1.163 413 Y CB -0.144 38.375 38.460 0.098 0.000 0.988 413 Y HN 0.210 nan 8.280 nan 0.000 0.518 414 E N -1.422 118.851 120.200 0.121 0.000 2.110 414 E HA -0.281 4.069 4.350 0.000 0.000 0.193 414 E C 1.853 178.434 176.600 -0.032 0.000 0.988 414 E CA 1.446 57.849 56.400 0.005 0.000 0.804 414 E CB -0.480 29.292 29.700 0.120 0.000 0.745 414 E HN 0.605 nan 8.360 nan 0.000 0.458 415 Y N 1.566 121.826 120.300 -0.067 0.000 2.293 415 Y HA -0.206 4.344 4.550 0.000 0.000 0.291 415 Y C 1.845 177.625 175.900 -0.200 0.000 1.137 415 Y CA 1.768 59.714 58.100 -0.257 0.000 1.202 415 Y CB -0.022 38.263 38.460 -0.292 0.000 0.990 415 Y HN -0.017 nan 8.280 nan 0.000 0.537 416 D N -0.613 119.759 120.400 -0.047 0.000 2.144 416 D HA -0.176 4.464 4.640 0.000 0.000 0.200 416 D C 1.916 178.103 176.300 -0.189 0.000 0.978 416 D CA 1.377 55.343 54.000 -0.057 0.000 0.833 416 D CB -0.056 40.843 40.800 0.164 0.000 0.961 416 D HN 0.489 nan 8.370 nan 0.000 0.470 417 Q N -0.582 119.055 119.800 -0.271 0.000 2.170 417 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 417 Q C 2.084 178.005 176.000 -0.131 0.000 0.976 417 Q CA 0.659 56.394 55.803 -0.113 0.000 0.858 417 Q CB -0.089 28.620 28.738 -0.047 0.000 0.907 417 Q HN 0.321 nan 8.270 nan 0.000 0.433 418 L N 0.826 121.831 121.223 -0.364 0.000 2.083 418 L HA -0.166 4.174 4.340 0.000 0.000 0.209 418 L C 1.977 178.489 176.870 -0.597 0.000 1.083 418 L CA 1.739 56.258 54.840 -0.534 0.000 0.752 418 L CB -0.090 41.548 42.059 -0.702 0.000 0.899 418 L HN -0.005 nan 8.230 nan 0.000 0.433 419 R N 0.062 120.233 120.500 -0.548 0.000 2.127 419 R HA 0.233 4.573 4.340 0.000 0.000 0.217 419 R C 1.065 177.171 176.300 -0.323 0.000 1.074 419 R CA 0.467 56.314 56.100 -0.420 0.000 0.991 419 R CB -0.490 29.615 30.300 -0.325 0.000 0.895 419 R HN 0.417 nan 8.270 nan 0.000 0.450 420 A N 3.458 126.065 122.820 -0.355 0.000 2.565 420 A HA 0.116 4.436 4.320 0.000 0.000 0.237 420 A C -2.106 175.319 177.584 -0.264 0.000 1.053 420 A CA -0.922 50.787 52.037 -0.547 0.000 0.755 420 A CB -0.204 18.599 19.000 -0.327 0.000 0.980 420 A HN -0.001 nan 8.150 nan 0.000 0.506 421 P HA 0.367 nan 4.420 nan 0.000 0.274 421 P C -0.841 176.304 177.300 -0.259 0.000 1.237 421 P CA -0.266 62.575 63.100 -0.430 0.000 0.793 421 P CB 0.845 32.023 31.700 -0.870 0.000 0.977 422 V N 1.645 121.373 119.914 -0.310 0.000 2.447 422 V HA 0.515 4.635 4.120 0.000 0.000 0.292 422 V C 0.983 176.899 176.094 -0.297 0.000 1.021 422 V CA 0.494 62.675 62.300 -0.199 0.000 0.850 422 V CB 0.454 32.136 31.823 -0.235 0.000 1.005 422 V HN 1.037 nan 8.190 nan 0.000 0.426 423 G N 6.114 114.845 108.800 -0.116 0.000 2.622 423 G HA2 -0.332 3.628 3.960 0.000 0.000 0.307 423 G HA3 -0.332 3.628 3.960 0.000 0.000 0.307 423 G C 0.680 175.510 174.900 -0.117 0.000 1.226 423 G CA 0.879 45.967 45.100 -0.020 0.000 0.997 423 G HN 0.732 nan 8.290 nan 0.000 0.551 424 R N -0.239 120.258 120.500 -0.005 0.000 2.335 424 R HA 0.353 4.693 4.340 0.000 0.000 0.223 424 R C 0.113 176.390 176.300 -0.037 0.000 0.940 424 R CA 0.160 56.342 56.100 0.135 0.000 1.086 424 R CB 0.332 30.754 30.300 0.204 0.000 1.073 424 R HN 0.226 nan 8.270 nan 0.000 0.504 425 V N 1.821 121.500 119.914 -0.391 0.000 2.364 425 V HA 0.210 4.330 4.120 0.000 0.000 0.272 425 V C -0.547 175.024 176.094 -0.871 0.000 1.036 425 V CA -0.647 61.341 62.300 -0.520 0.000 0.880 425 V CB 0.305 31.739 31.823 -0.648 0.000 0.991 425 V HN 0.064 nan 8.190 nan 0.000 0.460 426 Y N 4.155 124.153 120.300 -0.504 0.000 2.419 426 Y HA 0.699 5.249 4.550 0.000 0.000 0.328 426 Y C -0.150 175.297 175.900 -0.756 0.000 1.162 426 Y CA -0.705 57.094 58.100 -0.501 0.000 1.174 426 Y CB 1.517 39.807 38.460 -0.283 0.000 1.228 426 Y HN 0.484 nan 8.280 nan 0.000 0.473 427 F N -0.125 119.796 119.950 -0.047 0.000 2.561 427 F HA 0.695 5.222 4.527 0.000 0.000 0.321 427 F C 0.315 176.057 175.800 -0.096 0.000 1.065 427 F CA -0.589 57.362 58.000 -0.082 0.000 0.934 427 F CB 2.445 41.345 39.000 -0.166 0.000 1.215 427 F HN 0.385 nan 8.300 nan 0.000 0.471 428 T N -0.067 114.534 114.554 0.079 0.000 2.711 428 T HA 0.750 5.100 4.350 0.000 0.000 0.302 428 T C -0.845 173.784 174.700 -0.118 0.000 1.373 428 T CA 0.028 62.101 62.100 -0.045 0.000 1.000 428 T CB 1.471 70.319 68.868 -0.033 0.000 1.483 428 T HN 1.466 nan 8.240 nan 0.000 0.499 429 G N 1.160 109.877 108.800 -0.139 0.000 2.459 429 G HA2 0.125 4.085 3.960 0.000 0.000 0.685 429 G HA3 0.125 4.085 3.960 0.000 0.000 0.685 429 G C 0.235 175.032 174.900 -0.172 0.000 1.303 429 G CA 0.831 45.876 45.100 -0.092 0.000 0.907 429 G HN 1.096 nan 8.290 nan 0.000 0.632 430 E N -0.352 119.869 120.200 0.034 0.000 2.147 430 E HA -0.278 4.073 4.350 0.000 0.000 0.199 430 E C 1.718 178.359 176.600 0.070 0.000 1.005 430 E CA 2.752 59.203 56.400 0.085 0.000 0.810 430 E CB -0.768 29.012 29.700 0.134 0.000 0.736 430 E HN 1.130 nan 8.360 nan 0.000 0.460 431 H N -0.600 118.504 119.070 0.057 0.000 2.559 431 H HA 0.124 4.680 4.556 0.000 0.000 0.273 431 H C 1.345 176.612 175.328 -0.102 0.000 1.000 431 H CA 1.227 57.271 56.048 -0.007 0.000 1.195 431 H CB -0.322 29.390 29.762 -0.084 0.000 1.368 431 H HN 0.345 nan 8.280 nan 0.000 0.592 432 T N -2.708 111.564 114.554 -0.470 0.000 3.069 432 T HA 0.099 4.449 4.350 0.000 0.000 0.252 432 T C 0.799 175.477 174.700 -0.037 0.000 1.053 432 T CA -0.154 61.730 62.100 -0.359 0.000 0.964 432 T CB -0.049 68.598 68.868 -0.368 0.000 1.005 432 T HN 0.243 nan 8.240 nan 0.000 0.532 433 S N 1.070 116.834 115.700 0.107 0.000 2.448 433 S HA 0.183 4.653 4.470 0.000 0.000 0.279 433 S C 1.173 175.910 174.600 0.229 0.000 1.195 433 S CA -0.531 57.787 58.200 0.198 0.000 1.051 433 S CB 0.596 63.957 63.200 0.268 0.000 0.948 433 S HN 0.457 nan 8.310 nan 0.000 0.493 434 E N 3.222 123.498 120.200 0.127 0.000 2.077 434 E HA -0.143 4.207 4.350 0.000 0.000 0.193 434 E C 0.846 177.180 176.600 -0.442 0.000 0.989 434 E CA 1.232 57.578 56.400 -0.090 0.000 0.800 434 E CB -0.047 29.454 29.700 -0.331 0.000 0.746 434 E HN 0.776 nan 8.360 nan 0.000 0.452 435 H N -2.239 116.756 119.070 -0.125 0.000 2.740 435 H HA 0.090 4.646 4.556 0.000 0.000 0.265 435 H C 0.212 175.206 175.328 -0.556 0.000 0.978 435 H CA 0.424 56.201 56.048 -0.452 0.000 1.198 435 H CB 0.534 29.797 29.762 -0.831 0.000 1.467 435 H HN 0.220 nan 8.280 nan 0.000 0.511 436 Y N 1.764 122.238 120.300 0.290 0.000 2.713 436 Y HA 0.088 4.638 4.550 0.000 0.000 0.269 436 Y C 0.784 176.882 175.900 0.331 0.000 1.106 436 Y CA -1.009 57.295 58.100 0.340 0.000 1.174 436 Y CB 0.178 38.865 38.460 0.378 0.000 1.186 436 Y HN 0.117 nan 8.280 nan 0.000 0.555 437 N N 1.120 120.030 118.700 0.351 0.000 2.353 437 N HA 0.059 4.799 4.740 0.000 0.000 0.248 437 N C 1.169 176.795 175.510 0.193 0.000 1.240 437 N CA 1.714 54.938 53.050 0.290 0.000 0.862 437 N CB 1.279 39.961 38.487 0.326 0.000 1.086 437 N HN 0.624 nan 8.380 nan 0.000 0.453 438 G N 0.958 109.812 108.800 0.090 0.000 2.317 438 G HA2 -0.279 3.681 3.960 0.000 0.000 0.227 438 G HA3 -0.279 3.681 3.960 0.000 0.000 0.227 438 G C -0.414 174.239 174.900 -0.411 0.000 1.042 438 G CA 0.257 45.260 45.100 -0.162 0.000 0.623 438 G HN 0.667 nan 8.290 nan 0.000 0.509 439 Y N 0.085 120.290 120.300 -0.159 0.000 2.316 439 Y HA 0.500 5.050 4.550 0.000 0.000 0.324 439 Y C 1.890 177.627 175.900 -0.271 0.000 1.267 439 Y CA -0.180 57.714 58.100 -0.344 0.000 1.311 439 Y CB 1.359 39.311 38.460 -0.846 0.000 1.267 439 Y HN -0.065 nan 8.280 nan 0.000 0.516 440 V N 1.515 121.410 119.914 -0.031 0.000 2.392 440 V HA -0.331 3.789 4.120 0.000 0.000 0.249 440 V C 2.248 178.391 176.094 0.082 0.000 1.059 440 V CA 2.443 64.746 62.300 0.006 0.000 1.051 440 V CB -0.854 30.960 31.823 -0.016 0.000 0.658 440 V HN 0.928 nan 8.190 nan 0.000 0.455 441 H N -0.359 118.797 119.070 0.143 0.000 2.428 441 H HA 0.020 4.576 4.556 0.000 0.000 0.296 441 H C 2.358 177.803 175.328 0.195 0.000 1.062 441 H CA 1.444 57.544 56.048 0.086 0.000 1.350 441 H CB -0.632 29.055 29.762 -0.125 0.000 1.403 441 H HN 0.406 nan 8.280 nan 0.000 0.533 442 G N 1.039 109.871 108.800 0.053 0.000 2.402 442 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 442 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 442 G C 2.015 177.034 174.900 0.198 0.000 1.162 442 G CA 1.260 46.513 45.100 0.255 0.000 0.777 442 G HN 0.605 nan 8.290 nan 0.000 0.539 443 A N 0.264 123.169 122.820 0.140 0.000 1.877 443 A HA -0.065 4.255 4.320 0.000 0.000 0.216 443 A C 2.194 179.858 177.584 0.134 0.000 1.186 443 A CA 1.761 53.867 52.037 0.116 0.000 0.620 443 A CB -0.836 18.224 19.000 0.100 0.000 0.822 443 A HN 0.497 nan 8.150 nan 0.000 0.443 444 Y N 0.669 121.007 120.300 0.063 0.000 2.097 444 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 444 Y C 1.955 177.896 175.900 0.069 0.000 1.152 444 Y CA 2.179 60.316 58.100 0.061 0.000 1.136 444 Y CB -0.350 38.151 38.460 0.068 0.000 0.975 444 Y HN 0.212 nan 8.280 nan 0.000 0.498 445 L N -0.021 121.307 121.223 0.175 0.000 2.093 445 L HA -0.185 4.155 4.340 0.000 0.000 0.208 445 L C 2.749 179.634 176.870 0.025 0.000 1.085 445 L CA 1.399 56.288 54.840 0.082 0.000 0.755 445 L CB -0.899 41.329 42.059 0.283 0.000 0.904 445 L HN 0.387 nan 8.230 nan 0.000 0.435 446 S N 0.017 115.755 115.700 0.064 0.000 2.399 446 S HA -0.116 4.354 4.470 0.000 0.000 0.231 446 S C 2.108 176.682 174.600 -0.044 0.000 1.022 446 S CA 0.917 59.132 58.200 0.025 0.000 0.983 446 S CB -1.010 62.195 63.200 0.009 0.000 0.803 446 S HN 0.424 nan 8.310 nan 0.000 0.480 447 G N 2.123 110.870 108.800 -0.089 0.000 2.459 447 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 447 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 447 G C 1.414 176.218 174.900 -0.160 0.000 1.183 447 G CA 1.044 46.067 45.100 -0.128 0.000 0.776 447 G HN 0.565 nan 8.290 nan 0.000 0.552 448 I N 1.103 121.544 120.570 -0.215 0.000 2.226 448 I HA -0.142 4.028 4.170 0.000 0.000 0.245 448 I C 2.301 178.355 176.117 -0.105 0.000 1.100 448 I CA 1.277 62.466 61.300 -0.185 0.000 1.374 448 I CB -0.179 37.697 38.000 -0.207 0.000 1.057 448 I HN 0.094 nan 8.210 nan 0.000 0.413 449 D N 0.425 120.791 120.400 -0.057 0.000 2.117 449 D HA -0.134 4.506 4.640 0.000 0.000 0.197 449 D C 2.357 178.640 176.300 -0.028 0.000 0.987 449 D CA 1.416 55.409 54.000 -0.011 0.000 0.829 449 D CB -0.182 40.647 40.800 0.049 0.000 0.961 449 D HN 0.239 nan 8.370 nan 0.000 0.460 450 S N 0.754 116.423 115.700 -0.051 0.000 2.368 450 S HA -0.077 4.393 4.470 0.000 0.000 0.224 450 S C 2.175 176.673 174.600 -0.171 0.000 1.029 450 S CA 0.944 59.103 58.200 -0.069 0.000 0.988 450 S CB -0.147 63.019 63.200 -0.057 0.000 0.838 450 S HN 0.354 nan 8.310 nan 0.000 0.462 451 A N 1.762 124.478 122.820 -0.173 0.000 1.883 451 A HA -0.188 4.132 4.320 0.000 0.000 0.217 451 A C 1.992 179.442 177.584 -0.224 0.000 1.186 451 A CA 1.664 53.567 52.037 -0.223 0.000 0.624 451 A CB -0.647 18.241 19.000 -0.188 0.000 0.822 451 A HN 0.545 nan 8.150 nan 0.000 0.444 452 E N -0.390 119.719 120.200 -0.150 0.000 2.110 452 E HA -0.142 4.208 4.350 0.000 0.000 0.193 452 E C 1.860 178.386 176.600 -0.123 0.000 0.988 452 E CA 1.152 57.481 56.400 -0.118 0.000 0.804 452 E CB -0.280 29.381 29.700 -0.064 0.000 0.745 452 E HN 0.715 nan 8.360 nan 0.000 0.458 453 I N 0.936 121.437 120.570 -0.114 0.000 2.226 453 I HA -0.224 3.946 4.170 0.000 0.000 0.245 453 I C 2.413 178.376 176.117 -0.257 0.000 1.100 453 I CA 0.488 61.743 61.300 -0.076 0.000 1.374 453 I CB -0.244 37.775 38.000 0.031 0.000 1.057 453 I HN 0.209 nan 8.210 nan 0.000 0.413 454 L N 1.259 122.163 121.223 -0.533 0.000 2.093 454 L HA -0.103 4.237 4.340 0.000 0.000 0.208 454 L C 2.203 178.770 176.870 -0.504 0.000 1.085 454 L CA 1.743 56.071 54.840 -0.853 0.000 0.755 454 L CB -0.842 40.522 42.059 -1.157 0.000 0.904 454 L HN 0.132 nan 8.230 nan 0.000 0.435 455 I N 0.421 120.796 120.570 -0.325 0.000 2.286 455 I HA -0.278 3.893 4.170 0.000 0.000 0.248 455 I C 2.093 178.122 176.117 -0.146 0.000 1.115 455 I CA 1.104 62.278 61.300 -0.209 0.000 1.392 455 I CB -0.587 37.322 38.000 -0.151 0.000 1.065 455 I HN 0.372 nan 8.210 nan 0.000 0.418 456 N N 0.259 118.887 118.700 -0.121 0.000 2.120 456 N HA -0.199 4.541 4.740 0.000 0.000 0.188 456 N C 1.935 177.415 175.510 -0.050 0.000 1.024 456 N CA 1.432 54.446 53.050 -0.059 0.000 0.852 456 N CB -0.790 37.683 38.487 -0.023 0.000 1.003 456 N HN 0.430 nan 8.380 nan 0.000 0.424 457 c N 0.806 119.353 118.600 -0.087 0.000 2.462 457 c HA 0.106 4.676 4.570 0.000 0.000 0.278 457 c C 2.710 176.788 174.090 -0.020 0.000 1.253 457 c CA 1.157 57.464 56.329 -0.036 0.000 1.713 457 c CB -1.183 41.300 42.510 -0.045 0.000 2.049 457 c HN 0.458 nan 8.230 nan 0.000 0.477 458 A N -0.006 122.745 122.820 -0.115 0.000 1.824 458 A HA -0.198 4.122 4.320 0.000 0.000 0.215 458 A C 2.086 179.682 177.584 0.021 0.000 1.209 458 A CA 1.891 53.932 52.037 0.007 0.000 0.614 458 A CB -1.129 17.842 19.000 -0.048 0.000 0.852 458 A HN 0.785 nan 8.150 nan 0.000 0.447 459 Q N -0.654 119.134 119.800 -0.020 0.000 2.124 459 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 459 Q C 1.321 177.321 176.000 -0.001 0.000 0.977 459 Q CA 1.670 57.469 55.803 -0.008 0.000 0.850 459 Q CB -0.124 28.599 28.738 -0.024 0.000 0.901 459 Q HN 0.608 nan 8.270 nan 0.000 0.429 460 K N -0.126 120.271 120.400 -0.005 0.000 2.373 460 K HA 0.136 4.456 4.320 0.000 0.000 0.202 460 K C -0.336 176.274 176.600 0.017 0.000 1.025 460 K CA -0.099 56.190 56.287 0.005 0.000 1.115 460 K CB 0.693 33.193 32.500 -0.001 0.000 0.858 460 K HN -0.001 nan 8.250 nan 0.000 0.525 461 K N 0.571 120.987 120.400 0.026 0.000 3.020 461 K HA -0.205 4.115 4.320 0.000 0.000 0.266 461 K C -0.510 176.115 176.600 0.042 0.000 1.067 461 K CA 0.815 57.127 56.287 0.042 0.000 0.780 461 K CB -1.500 31.026 32.500 0.043 0.000 1.220 461 K HN 0.279 nan 8.250 nan 0.000 0.483 462 M N 0.395 120.017 119.600 0.035 0.000 2.080 462 M HA 0.125 4.605 4.480 0.000 0.000 0.350 462 M C 0.503 176.839 176.300 0.060 0.000 1.143 462 M CA -0.439 54.886 55.300 0.042 0.000 1.064 462 M CB 0.955 33.574 32.600 0.031 0.000 1.429 462 M HN 0.198 nan 8.290 nan 0.000 0.418 463 c N 1.419 120.068 118.600 0.080 0.000 3.336 463 c HA 0.219 4.789 4.570 0.000 0.000 0.291 463 c C 0.873 175.039 174.090 0.127 0.000 1.363 463 c CA -0.382 56.014 56.329 0.112 0.000 1.737 463 c CB -0.411 42.172 42.510 0.122 0.000 2.274 463 c HN 0.697 nan 8.230 nan 0.000 0.663 464 K N 0.248 120.714 120.400 0.110 0.000 2.218 464 K HA 0.208 4.528 4.320 0.000 0.000 0.276 464 K C 0.313 177.013 176.600 0.168 0.000 1.022 464 K CA -0.237 56.120 56.287 0.117 0.000 0.946 464 K CB 1.021 33.568 32.500 0.079 0.000 1.000 464 K HN 0.217 nan 8.250 nan 0.000 0.468 465 Y N 1.854 122.172 120.300 0.030 0.000 2.186 465 Y HA 0.039 4.589 4.550 0.000 0.000 0.286 465 Y C 0.416 176.380 175.900 0.108 0.000 1.109 465 Y CA 1.397 59.494 58.100 -0.006 0.000 1.099 465 Y CB 0.431 38.828 38.460 -0.105 0.000 1.030 465 Y HN 0.599 nan 8.280 nan 0.000 0.495 466 H N 0.000 118.877 119.070 -0.321 0.000 2.539 466 H HA 0.000 4.556 4.556 0.000 0.000 0.296 466 H CA 0.000 55.842 56.048 -0.344 0.000 1.023 466 H CB 0.000 29.498 29.762 -0.440 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496