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 1h83_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 63.149 63.100 0.082 0.000 0.800 5 P CB 0.000 31.815 31.700 0.192 0.000 0.726 6 R N 0.907 121.434 120.500 0.046 0.000 2.460 6 R HA 0.725 5.065 4.340 0.000 0.000 0.303 6 R C -1.249 175.091 176.300 0.067 0.000 0.968 6 R CA -0.589 55.532 56.100 0.035 0.000 0.889 6 R CB 1.286 31.594 30.300 0.012 0.000 1.123 6 R HN 0.240 nan 8.270 nan 0.000 0.455 7 V N 6.206 126.150 119.914 0.051 0.000 2.531 7 V HA 0.416 4.536 4.120 0.000 0.000 0.301 7 V C -0.205 175.892 176.094 0.004 0.000 1.034 7 V CA -0.732 61.604 62.300 0.059 0.000 0.865 7 V CB 1.861 33.703 31.823 0.031 0.000 0.995 7 V HN 0.726 nan 8.190 nan 0.000 0.424 8 I N 4.402 124.973 120.570 0.002 0.000 2.359 8 I HA 0.479 4.649 4.170 0.000 0.000 0.294 8 I C -0.557 175.532 176.117 -0.047 0.000 0.987 8 I CA -0.703 60.570 61.300 -0.045 0.000 1.225 8 I CB 1.958 39.929 38.000 -0.048 0.000 1.366 8 I HN 0.286 nan 8.210 nan 0.000 0.466 9 V N 7.271 127.145 119.914 -0.066 0.000 2.384 9 V HA 0.281 4.401 4.120 0.000 0.000 0.287 9 V C -0.037 176.014 176.094 -0.072 0.000 1.020 9 V CA -0.728 61.535 62.300 -0.061 0.000 0.850 9 V CB 1.820 33.612 31.823 -0.052 0.000 0.987 9 V HN 0.357 nan 8.190 nan 0.000 0.436 10 V N 4.618 124.493 119.914 -0.064 0.000 2.385 10 V HA 0.802 4.922 4.120 0.000 0.000 0.269 10 V C 0.698 176.757 176.094 -0.057 0.000 1.043 10 V CA 0.509 62.769 62.300 -0.068 0.000 0.906 10 V CB 0.474 32.263 31.823 -0.057 0.000 0.995 10 V HN 1.295 nan 8.190 nan 0.000 0.467 11 G N 4.216 112.967 108.800 -0.082 0.000 3.055 11 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 11 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 11 G C -0.239 174.627 174.900 -0.058 0.000 1.087 11 G CA -0.305 44.749 45.100 -0.075 0.000 0.779 11 G HN 1.547 nan 8.290 nan 0.000 0.599 12 A N 1.691 124.469 122.820 -0.070 0.000 3.041 12 A HA 0.808 5.128 4.320 0.000 0.000 0.307 12 A C 1.243 178.807 177.584 -0.032 0.000 1.116 12 A CA 1.060 53.062 52.037 -0.059 0.000 1.001 12 A CB -0.155 18.788 19.000 -0.096 0.000 1.112 12 A HN 2.143 nan 8.150 nan 0.000 0.556 13 G N -0.953 107.857 108.800 0.016 0.000 2.510 13 G HA2 0.381 4.341 3.960 0.000 0.000 0.280 13 G HA3 0.381 4.341 3.960 0.000 0.000 0.280 13 G C 0.905 175.834 174.900 0.050 0.000 1.386 13 G CA 0.151 45.287 45.100 0.060 0.000 1.047 13 G HN 0.350 nan 8.290 nan 0.000 0.527 14 M N 0.522 120.162 119.600 0.067 0.000 2.108 14 M HA -0.125 4.355 4.480 0.000 0.000 0.261 14 M C 2.609 178.959 176.300 0.084 0.000 1.066 14 M CA 2.772 58.123 55.300 0.086 0.000 1.107 14 M CB -0.585 32.069 32.600 0.091 0.000 1.356 14 M HN 0.527 nan 8.290 nan 0.000 0.406 15 S N -0.934 114.804 115.700 0.063 0.000 2.387 15 S HA 0.054 4.524 4.470 0.000 0.000 0.226 15 S C 2.171 176.771 174.600 0.000 0.000 1.026 15 S CA 0.874 59.090 58.200 0.026 0.000 0.972 15 S CB -1.665 61.549 63.200 0.023 0.000 0.814 15 S HN 0.594 nan 8.310 nan 0.000 0.477 16 G N 1.997 110.805 108.800 0.013 0.000 2.402 16 G HA2 -0.005 3.955 3.960 0.000 0.000 0.216 16 G HA3 -0.005 3.955 3.960 0.000 0.000 0.216 16 G C 1.390 176.296 174.900 0.009 0.000 1.162 16 G CA 0.764 45.862 45.100 -0.004 0.000 0.777 16 G HN 0.443 nan 8.290 nan 0.000 0.539 17 I N 1.332 121.925 120.570 0.038 0.000 2.315 17 I HA -0.103 4.067 4.170 0.000 0.000 0.248 17 I C 2.904 179.073 176.117 0.087 0.000 1.117 17 I CA 1.448 62.811 61.300 0.105 0.000 1.404 17 I CB -0.785 37.266 38.000 0.084 0.000 1.071 17 I HN 0.266 nan 8.210 nan 0.000 0.419 18 S N 0.692 116.408 115.700 0.026 0.000 2.383 18 S HA -0.095 4.375 4.470 0.000 0.000 0.227 18 S C 2.224 176.726 174.600 -0.163 0.000 1.026 18 S CA 1.354 59.512 58.200 -0.071 0.000 0.981 18 S CB -0.044 63.072 63.200 -0.140 0.000 0.818 18 S HN 0.449 nan 8.310 nan 0.000 0.472 19 A N 1.321 124.064 122.820 -0.128 0.000 1.898 19 A HA 0.286 4.606 4.320 0.000 0.000 0.216 19 A C 2.476 179.946 177.584 -0.190 0.000 1.181 19 A CA 1.683 53.626 52.037 -0.157 0.000 0.620 19 A CB -1.384 17.545 19.000 -0.119 0.000 0.819 19 A HN 0.759 nan 8.150 nan 0.000 0.442 20 A N -0.072 122.658 122.820 -0.150 0.000 1.933 20 A HA -0.179 4.141 4.320 0.000 0.000 0.218 20 A C 2.108 179.370 177.584 -0.536 0.000 1.175 20 A CA 2.064 53.993 52.037 -0.180 0.000 0.628 20 A CB -0.459 18.573 19.000 0.053 0.000 0.814 20 A HN 0.581 nan 8.150 nan 0.000 0.444 21 K N -0.558 119.400 120.400 -0.736 0.000 2.057 21 K HA -0.221 4.099 4.320 0.000 0.000 0.207 21 K C 2.260 178.525 176.600 -0.559 0.000 1.049 21 K CA 1.755 57.380 56.287 -1.104 0.000 0.931 21 K CB -0.150 31.998 32.500 -0.586 0.000 0.714 21 K HN 0.296 nan 8.250 nan 0.000 0.440 22 R N 0.876 121.162 120.500 -0.357 0.000 2.115 22 R HA -0.004 4.336 4.340 0.000 0.000 0.230 22 R C 2.036 178.202 176.300 -0.223 0.000 1.111 22 R CA 1.228 57.181 56.100 -0.246 0.000 0.976 22 R CB -0.391 29.786 30.300 -0.206 0.000 0.870 22 R HN 0.273 nan 8.270 nan 0.000 0.445 23 L N -0.432 120.647 121.223 -0.239 0.000 2.056 23 L HA -0.112 4.228 4.340 0.000 0.000 0.207 23 L C 2.470 179.239 176.870 -0.168 0.000 1.078 23 L CA 1.596 56.323 54.840 -0.187 0.000 0.749 23 L CB -0.688 41.268 42.059 -0.171 0.000 0.901 23 L HN 0.289 nan 8.230 nan 0.000 0.433 24 S N 0.032 115.596 115.700 -0.226 0.000 2.359 24 S HA -0.248 4.222 4.470 0.000 0.000 0.224 24 S C 1.829 176.352 174.600 -0.127 0.000 1.035 24 S CA 1.790 59.892 58.200 -0.164 0.000 1.018 24 S CB -0.157 62.898 63.200 -0.241 0.000 0.876 24 S HN 0.438 nan 8.310 nan 0.000 0.448 25 E N 0.662 120.764 120.200 -0.163 0.000 2.171 25 E HA -0.117 4.233 4.350 0.000 0.000 0.197 25 E C 1.889 178.441 176.600 -0.080 0.000 0.997 25 E CA 1.127 57.463 56.400 -0.106 0.000 0.810 25 E CB -0.242 29.393 29.700 -0.108 0.000 0.738 25 E HN 0.602 nan 8.360 nan 0.000 0.467 26 A N -0.069 122.697 122.820 -0.091 0.000 2.259 26 A HA 0.308 4.629 4.320 0.000 0.000 0.208 26 A C 1.622 179.173 177.584 -0.055 0.000 1.201 26 A CA 0.714 52.709 52.037 -0.071 0.000 0.824 26 A CB -0.359 18.590 19.000 -0.085 0.000 0.838 26 A HN 0.335 nan 8.150 nan 0.000 0.485 27 G N -0.799 107.970 108.800 -0.052 0.000 2.176 27 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 27 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 27 G C 0.155 175.036 174.900 -0.032 0.000 0.979 27 G CA 0.164 45.243 45.100 -0.034 0.000 0.641 27 G HN 0.514 nan 8.290 nan 0.000 0.530 28 I N 2.892 123.433 120.570 -0.048 0.000 2.260 28 I HA 0.247 4.417 4.170 0.000 0.000 0.297 28 I C 1.665 177.763 176.117 -0.032 0.000 1.143 28 I CA 0.637 61.914 61.300 -0.038 0.000 1.271 28 I CB 0.664 38.630 38.000 -0.057 0.000 1.461 28 I HN 0.254 nan 8.210 nan 0.000 0.530 29 T N -0.964 113.584 114.554 -0.010 0.000 3.023 29 T HA 0.041 4.391 4.350 0.000 0.000 0.253 29 T C 0.676 175.384 174.700 0.012 0.000 1.038 29 T CA -0.244 61.860 62.100 0.007 0.000 0.962 29 T CB -0.012 68.864 68.868 0.014 0.000 1.018 29 T HN 0.325 nan 8.240 nan 0.000 0.521 30 D N 1.907 122.311 120.400 0.007 0.000 2.558 30 D HA 0.308 4.948 4.640 0.000 0.000 0.221 30 D C -0.429 175.873 176.300 0.003 0.000 1.143 30 D CA -0.307 53.698 54.000 0.007 0.000 1.010 30 D CB -0.595 40.212 40.800 0.011 0.000 1.068 30 D HN 0.456 nan 8.370 nan 0.000 0.511 31 L N 2.100 123.323 121.223 -0.000 0.000 2.333 31 L HA 0.588 4.928 4.340 0.000 0.000 0.269 31 L C -0.664 176.183 176.870 -0.037 0.000 1.010 31 L CA -1.343 53.490 54.840 -0.010 0.000 0.818 31 L CB 2.055 44.124 42.059 0.017 0.000 1.306 31 L HN 0.121 nan 8.230 nan 0.000 0.430 32 L N 3.092 124.273 121.223 -0.071 0.000 2.491 32 L HA 0.542 4.882 4.340 0.000 0.000 0.267 32 L C -1.247 175.537 176.870 -0.142 0.000 0.971 32 L CA 0.067 54.824 54.840 -0.138 0.000 0.857 32 L CB 1.464 43.389 42.059 -0.223 0.000 1.226 32 L HN 0.375 nan 8.230 nan 0.000 0.408 33 I N 6.087 126.582 120.570 -0.124 0.000 2.312 33 I HA 0.354 4.524 4.170 0.000 0.000 0.290 33 I C -0.610 175.419 176.117 -0.147 0.000 1.008 33 I CA -0.367 60.867 61.300 -0.110 0.000 1.226 33 I CB 1.166 39.124 38.000 -0.070 0.000 1.371 33 I HN 0.463 nan 8.210 nan 0.000 0.468 34 L N 6.373 127.502 121.223 -0.156 0.000 2.262 34 L HA 0.441 4.781 4.340 0.000 0.000 0.288 34 L C -0.193 176.588 176.870 -0.149 0.000 1.035 34 L CA -0.459 54.283 54.840 -0.164 0.000 0.820 34 L CB 1.159 43.115 42.059 -0.171 0.000 1.204 34 L HN 0.513 nan 8.230 nan 0.000 0.424 35 E N 2.277 122.381 120.200 -0.160 0.000 2.158 35 E HA 0.489 4.839 4.350 0.000 0.000 0.271 35 E C 0.405 176.843 176.600 -0.270 0.000 0.911 35 E CA -0.248 56.030 56.400 -0.203 0.000 0.767 35 E CB 2.031 31.619 29.700 -0.186 0.000 1.120 35 E HN 0.557 nan 8.360 nan 0.000 0.405 36 A N 3.571 126.146 122.820 -0.407 0.000 1.865 36 A HA -0.063 4.257 4.320 0.000 0.000 0.217 36 A C 1.331 178.546 177.584 -0.615 0.000 1.191 36 A CA 1.960 53.604 52.037 -0.655 0.000 0.623 36 A CB -1.201 17.043 19.000 -1.259 0.000 0.826 36 A HN 0.741 nan 8.150 nan 0.000 0.444 37 T N -1.882 112.334 114.554 -0.564 0.000 2.771 37 T HA 0.334 4.684 4.350 0.000 0.000 0.290 37 T C 0.415 174.985 174.700 -0.217 0.000 1.005 37 T CA 0.237 62.119 62.100 -0.363 0.000 0.944 37 T CB 0.642 69.236 68.868 -0.457 0.000 1.147 37 T HN 0.379 nan 8.240 nan 0.000 0.534 38 D N -0.708 119.667 120.400 -0.042 0.000 2.319 38 D HA 0.033 4.674 4.640 0.000 0.000 0.230 38 D C 0.644 177.037 176.300 0.154 0.000 1.094 38 D CA -0.102 53.939 54.000 0.068 0.000 0.856 38 D CB -0.598 40.284 40.800 0.137 0.000 0.915 38 D HN 0.846 nan 8.370 nan 0.000 0.517 39 H N -1.470 117.621 119.070 0.034 0.000 2.990 39 H HA 0.440 4.996 4.556 0.000 0.000 0.336 39 H C -0.267 175.080 175.328 0.032 0.000 1.306 39 H CA -1.170 54.932 56.048 0.091 0.000 1.118 39 H CB 0.674 30.551 29.762 0.192 0.000 1.856 39 H HN -0.003 nan 8.280 nan 0.000 0.538 40 I N -2.854 117.758 120.570 0.071 0.000 3.062 40 I HA 0.688 4.858 4.170 0.000 0.000 0.316 40 I C 1.019 177.159 176.117 0.038 0.000 1.041 40 I CA -0.182 61.055 61.300 -0.104 0.000 1.069 40 I CB 1.592 39.413 38.000 -0.298 0.000 1.300 40 I HN 0.926 nan 8.210 nan 0.000 0.518 41 G N 0.733 109.541 108.800 0.013 0.000 2.284 41 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 41 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 41 G C 0.970 175.983 174.900 0.188 0.000 1.009 41 G CA 0.184 45.361 45.100 0.127 0.000 0.625 41 G HN 2.020 nan 8.290 nan 0.000 0.501 42 G N 0.635 109.569 108.800 0.223 0.000 2.665 42 G HA2 -0.417 3.543 3.960 0.000 0.000 0.326 42 G HA3 -0.417 3.543 3.960 0.000 0.000 0.326 42 G C 0.979 176.041 174.900 0.270 0.000 1.231 42 G CA 1.575 46.877 45.100 0.336 0.000 0.992 42 G HN 1.211 nan 8.290 nan 0.000 0.549 43 R N 0.327 120.912 120.500 0.141 0.000 2.357 43 R HA 0.188 4.528 4.340 0.000 0.000 0.202 43 R C 0.884 177.190 176.300 0.011 0.000 1.047 43 R CA 0.601 56.631 56.100 -0.118 0.000 1.034 43 R CB -0.160 29.974 30.300 -0.277 0.000 0.875 43 R HN 0.429 nan 8.270 nan 0.000 0.473 44 M N 0.219 119.890 119.600 0.119 0.000 2.047 44 M HA 0.197 4.677 4.480 0.000 0.000 0.342 44 M C -1.029 175.464 176.300 0.322 0.000 1.058 44 M CA -0.323 55.045 55.300 0.113 0.000 0.991 44 M CB 1.413 33.990 32.600 -0.039 0.000 1.474 44 M HN -0.067 nan 8.290 nan 0.000 0.419 45 H N 2.790 121.997 119.070 0.228 0.000 3.137 45 H HA 0.367 4.923 4.556 0.000 0.000 0.336 45 H C -1.514 173.917 175.328 0.172 0.000 1.055 45 H CA -0.965 55.213 56.048 0.216 0.000 1.349 45 H CB 1.436 31.360 29.762 0.270 0.000 1.939 45 H HN 0.616 nan 8.280 nan 0.000 0.487 46 K N 2.483 122.695 120.400 -0.314 0.000 2.132 46 K HA 0.728 5.048 4.320 0.000 0.000 0.241 46 K C -0.785 175.597 176.600 -0.363 0.000 1.000 46 K CA -0.847 55.304 56.287 -0.226 0.000 0.911 46 K CB 2.167 34.581 32.500 -0.144 0.000 1.093 46 K HN 0.420 nan 8.250 nan 0.000 0.460 47 T N -0.180 114.248 114.554 -0.210 0.000 2.853 47 T HA 0.171 4.521 4.350 0.000 0.000 0.311 47 T C -1.756 172.861 174.700 -0.138 0.000 1.307 47 T CA -0.867 61.130 62.100 -0.172 0.000 1.019 47 T CB 1.391 70.197 68.868 -0.104 0.000 1.264 47 T HN 0.778 nan 8.240 nan 0.000 0.497 48 N N 2.228 120.871 118.700 -0.095 0.000 2.430 48 N HA 0.402 5.142 4.740 0.000 0.000 0.265 48 N C -1.418 174.082 175.510 -0.017 0.000 1.100 48 N CA -0.272 52.730 53.050 -0.079 0.000 0.961 48 N CB 0.173 38.617 38.487 -0.071 0.000 1.075 48 N HN 0.450 nan 8.380 nan 0.000 0.478 49 F N 4.171 123.978 119.950 -0.237 0.000 2.499 49 F HA 0.548 5.075 4.527 0.000 0.000 0.333 49 F C 0.368 176.062 175.800 -0.177 0.000 1.138 49 F CA -0.614 57.254 58.000 -0.220 0.000 0.945 49 F CB 0.768 39.563 39.000 -0.342 0.000 1.181 49 F HN 0.766 nan 8.300 nan 0.000 0.435 50 A N 4.005 126.447 122.820 -0.630 0.000 2.783 50 A HA 0.119 4.439 4.320 0.000 0.000 0.292 50 A C 1.659 179.051 177.584 -0.320 0.000 1.495 50 A CA 1.491 53.166 52.037 -0.603 0.000 0.787 50 A CB -2.159 16.274 19.000 -0.945 0.000 1.017 50 A HN 2.691 nan 8.150 nan 0.000 0.516 51 G N -2.351 106.322 108.800 -0.212 0.000 2.176 51 G HA2 -0.090 3.870 3.960 0.000 0.000 0.253 51 G HA3 -0.090 3.870 3.960 0.000 0.000 0.253 51 G C 0.327 175.148 174.900 -0.131 0.000 0.979 51 G CA 0.667 45.682 45.100 -0.142 0.000 0.641 51 G HN 2.523 nan 8.290 nan 0.000 0.530 52 I N -3.168 117.301 120.570 -0.168 0.000 2.828 52 I HA 0.761 4.931 4.170 0.000 0.000 0.302 52 I C -0.899 175.093 176.117 -0.208 0.000 1.101 52 I CA -1.611 59.576 61.300 -0.188 0.000 1.031 52 I CB 1.854 39.676 38.000 -0.296 0.000 1.231 52 I HN -0.154 nan 8.210 nan 0.000 0.427 53 N N 3.636 122.227 118.700 -0.180 0.000 2.422 53 N HA 0.535 5.275 4.740 0.000 0.000 0.264 53 N C -0.504 174.863 175.510 -0.239 0.000 1.063 53 N CA -0.272 52.678 53.050 -0.167 0.000 0.959 53 N CB 1.706 40.137 38.487 -0.094 0.000 1.087 53 N HN 0.612 nan 8.380 nan 0.000 0.483 54 V N -0.645 119.079 119.914 -0.317 0.000 3.113 54 V HA 0.613 4.733 4.120 0.000 0.000 0.316 54 V C -0.108 175.877 176.094 -0.181 0.000 1.125 54 V CA -0.948 61.126 62.300 -0.377 0.000 1.026 54 V CB 2.277 33.513 31.823 -0.978 0.000 1.080 54 V HN 0.302 nan 8.190 nan 0.000 0.444 55 E N 1.620 121.828 120.200 0.013 0.000 2.167 55 E HA 0.422 4.772 4.350 0.000 0.000 0.284 55 E C 0.517 177.294 176.600 0.295 0.000 1.016 55 E CA -0.221 56.266 56.400 0.144 0.000 0.817 55 E CB 1.868 31.671 29.700 0.171 0.000 1.080 55 E HN 0.717 nan 8.360 nan 0.000 0.397 56 L N 1.405 122.819 121.223 0.319 0.000 2.240 56 L HA 0.016 4.356 4.340 0.000 0.000 0.211 56 L C 1.468 178.783 176.870 0.742 0.000 1.106 56 L CA 1.122 56.263 54.840 0.502 0.000 0.793 56 L CB -0.010 42.321 42.059 0.453 0.000 0.927 56 L HN 0.508 nan 8.230 nan 0.000 0.446 57 G N -0.980 108.171 108.800 0.584 0.000 3.410 57 G HA2 0.534 4.494 3.960 0.000 0.000 0.189 57 G HA3 0.534 4.494 3.960 0.000 0.000 0.189 57 G C -0.334 174.699 174.900 0.223 0.000 1.404 57 G CA 0.180 45.457 45.100 0.295 0.000 0.898 57 G HN 0.175 nan 8.290 nan 0.000 0.650 58 A N -0.566 122.325 122.820 0.119 0.000 2.531 58 A HA 0.342 4.662 4.320 0.000 0.000 0.236 58 A C 0.626 178.422 177.584 0.354 0.000 1.062 58 A CA 1.002 53.149 52.037 0.183 0.000 0.760 58 A CB -0.006 19.009 19.000 0.025 0.000 0.995 58 A HN 0.721 nan 8.150 nan 0.000 0.501 59 N N -0.128 118.800 118.700 0.379 0.000 2.149 59 N HA 0.128 4.869 4.740 0.000 0.000 0.229 59 N C -0.555 174.815 175.510 -0.234 0.000 1.284 59 N CA -0.288 52.739 53.050 -0.038 0.000 0.864 59 N CB 0.346 38.542 38.487 -0.485 0.000 1.169 59 N HN 0.772 nan 8.380 nan 0.000 0.478 60 W N 1.465 122.832 121.300 0.112 0.000 2.719 60 W HA 0.535 5.195 4.660 0.000 0.000 0.352 60 W C -0.718 175.923 176.519 0.204 0.000 1.085 60 W CA -0.582 56.824 57.345 0.102 0.000 1.187 60 W CB 1.404 30.986 29.460 0.205 0.000 1.417 60 W HN -0.412 nan 8.180 nan 0.000 0.557 61 V N 2.471 122.632 119.914 0.413 0.000 2.348 61 V HA 0.135 4.255 4.120 0.000 0.000 0.270 61 V C -0.012 176.282 176.094 0.334 0.000 1.037 61 V CA -0.396 62.135 62.300 0.386 0.000 0.872 61 V CB 0.800 32.842 31.823 0.366 0.000 1.002 61 V HN 0.377 nan 8.190 nan 0.000 0.464 62 E N 3.397 123.758 120.200 0.269 0.000 2.166 62 E HA 0.624 4.974 4.350 0.000 0.000 0.275 62 E C 0.419 176.947 176.600 -0.121 0.000 0.941 62 E CA -0.320 56.164 56.400 0.140 0.000 0.784 62 E CB 1.918 31.673 29.700 0.090 0.000 1.115 62 E HN 0.947 nan 8.360 nan 0.000 0.399 63 G N 1.336 110.120 108.800 -0.028 0.000 2.858 63 G HA2 -0.093 3.867 3.960 0.000 0.000 0.272 63 G HA3 -0.093 3.867 3.960 0.000 0.000 0.272 63 G C -0.695 174.145 174.900 -0.101 0.000 1.003 63 G CA -0.567 44.471 45.100 -0.103 0.000 1.241 63 G HN 0.333 nan 8.290 nan 0.000 0.569 64 V N 2.302 122.187 119.914 -0.049 0.000 3.049 64 V HA 0.730 4.851 4.120 0.000 0.000 0.309 64 V C 0.656 176.697 176.094 -0.090 0.000 1.148 64 V CA -0.396 61.760 62.300 -0.241 0.000 0.990 64 V CB 2.031 33.500 31.823 -0.590 0.000 1.039 64 V HN 0.934 nan 8.190 nan 0.000 0.430 65 N N 0.734 119.359 118.700 -0.125 0.000 2.829 65 N HA -0.134 4.606 4.740 0.000 0.000 0.250 65 N C 0.232 175.756 175.510 0.024 0.000 1.090 65 N CA 1.233 54.270 53.050 -0.022 0.000 0.781 65 N CB -0.984 37.517 38.487 0.023 0.000 1.124 65 N HN 1.079 nan 8.380 nan 0.000 0.559 66 G N -0.826 107.998 108.800 0.040 0.000 2.857 66 G HA2 0.575 4.535 3.960 0.000 0.000 0.217 66 G HA3 0.575 4.535 3.960 0.000 0.000 0.217 66 G C 1.134 176.068 174.900 0.056 0.000 1.357 66 G CA 0.109 45.241 45.100 0.053 0.000 1.033 66 G HN 0.121 nan 8.290 nan 0.000 0.571 67 G N -1.001 107.826 108.800 0.046 0.000 2.432 67 G HA2 0.019 3.979 3.960 0.000 0.000 0.219 67 G HA3 0.019 3.979 3.960 0.000 0.000 0.219 67 G C 0.796 175.736 174.900 0.068 0.000 1.135 67 G CA 0.754 45.879 45.100 0.041 0.000 0.767 67 G HN 0.443 nan 8.290 nan 0.000 0.550 68 K N -1.018 119.456 120.400 0.123 0.000 2.350 68 K HA 0.539 4.859 4.320 0.000 0.000 0.241 68 K C -1.180 175.566 176.600 0.243 0.000 0.994 68 K CA -1.115 55.284 56.287 0.187 0.000 0.839 68 K CB 2.100 34.748 32.500 0.246 0.000 1.244 68 K HN 0.048 nan 8.250 nan 0.000 0.443 69 M N 2.652 122.336 119.600 0.140 0.000 2.108 69 M HA 0.153 4.633 4.480 0.000 0.000 0.354 69 M C -0.405 175.705 176.300 -0.317 0.000 1.229 69 M CA -0.351 54.944 55.300 -0.009 0.000 1.081 69 M CB 0.406 33.010 32.600 0.007 0.000 1.606 69 M HN 0.380 nan 8.290 nan 0.000 0.467 70 N N 7.065 125.347 118.700 -0.697 0.000 2.440 70 N HA 0.083 4.823 4.740 0.000 0.000 0.265 70 N C -1.937 173.218 175.510 -0.593 0.000 1.239 70 N CA -1.132 51.096 53.050 -1.371 0.000 0.909 70 N CB 0.976 38.856 38.487 -1.012 0.000 1.066 70 N HN 0.483 nan 8.380 nan 0.000 0.474 71 P HA -0.136 nan 4.420 nan 0.000 0.221 71 P C 1.410 178.521 177.300 -0.315 0.000 1.145 71 P CA 0.779 63.711 63.100 -0.281 0.000 0.795 71 P CB 0.378 31.976 31.700 -0.169 0.000 0.775 72 I N -1.707 118.692 120.570 -0.285 0.000 2.500 72 I HA -0.127 4.044 4.170 0.000 0.000 0.252 72 I C 2.509 178.613 176.117 -0.021 0.000 1.142 72 I CA 0.604 61.809 61.300 -0.157 0.000 1.451 72 I CB -1.554 36.452 38.000 0.010 0.000 1.093 72 I HN 0.119 nan 8.210 nan 0.000 0.430 73 W N 3.434 124.595 121.300 -0.232 0.000 2.335 73 W HA -0.190 4.470 4.660 0.000 0.000 0.311 73 W C -0.734 175.672 176.519 -0.189 0.000 1.213 73 W CA 1.610 58.830 57.345 -0.207 0.000 1.274 73 W CB -1.280 28.036 29.460 -0.241 0.000 1.148 73 W HN 0.074 nan 8.180 nan 0.000 0.498 74 P HA -0.190 nan 4.420 nan 0.000 0.217 74 P C 1.624 178.701 177.300 -0.372 0.000 1.150 74 P CA 2.164 65.046 63.100 -0.363 0.000 0.832 74 P CB -0.331 31.260 31.700 -0.181 0.000 0.787 75 I N -1.660 118.741 120.570 -0.281 0.000 2.252 75 I HA -0.180 3.990 4.170 0.000 0.000 0.245 75 I C 2.186 178.108 176.117 -0.324 0.000 1.102 75 I CA 1.246 62.373 61.300 -0.289 0.000 1.385 75 I CB -0.843 37.049 38.000 -0.181 0.000 1.064 75 I HN -0.163 nan 8.210 nan 0.000 0.414 76 V N 1.082 120.807 119.914 -0.315 0.000 2.283 76 V HA -0.231 3.889 4.120 0.000 0.000 0.243 76 V C 2.112 177.887 176.094 -0.531 0.000 1.039 76 V CA 2.220 64.326 62.300 -0.323 0.000 1.016 76 V CB -0.689 31.002 31.823 -0.220 0.000 0.650 76 V HN 0.426 nan 8.190 nan 0.000 0.449 77 N N -1.061 117.079 118.700 -0.933 0.000 2.463 77 N HA -0.039 4.701 4.740 0.000 0.000 0.181 77 N C 1.550 176.688 175.510 -0.620 0.000 1.078 77 N CA 1.168 53.600 53.050 -1.029 0.000 0.902 77 N CB 0.340 37.652 38.487 -1.958 0.000 0.970 77 N HN 0.419 nan 8.380 nan 0.000 0.451 78 S N -2.475 112.923 115.700 -0.504 0.000 3.313 78 S HA 0.093 4.564 4.470 0.000 0.000 0.247 78 S C 1.579 176.010 174.600 -0.281 0.000 1.058 78 S CA 0.126 58.124 58.200 -0.337 0.000 0.794 78 S CB -0.180 62.843 63.200 -0.295 0.000 0.842 78 S HN 0.186 nan 8.310 nan 0.000 0.526 79 T N 3.368 117.734 114.554 -0.312 0.000 2.708 79 T HA 0.078 4.428 4.350 0.000 0.000 0.266 79 T C 1.578 176.085 174.700 -0.321 0.000 1.037 79 T CA 1.222 63.126 62.100 -0.326 0.000 1.146 79 T CB -0.322 68.262 68.868 -0.473 0.000 0.865 79 T HN 0.176 nan 8.240 nan 0.000 0.435 80 L N -0.407 120.619 121.223 -0.329 0.000 2.463 80 L HA 0.281 4.621 4.340 0.000 0.000 0.219 80 L C 0.542 177.297 176.870 -0.193 0.000 1.088 80 L CA 0.060 54.753 54.840 -0.244 0.000 0.849 80 L CB -0.141 41.793 42.059 -0.209 0.000 1.012 80 L HN 0.156 nan 8.230 nan 0.000 0.468 81 K N 1.470 121.729 120.400 -0.234 0.000 3.244 81 K HA -0.150 4.170 4.320 0.000 0.000 0.270 81 K C -0.494 176.004 176.600 -0.171 0.000 1.016 81 K CA 0.190 56.352 56.287 -0.208 0.000 0.754 81 K CB -1.663 30.745 32.500 -0.153 0.000 1.326 81 K HN 0.252 nan 8.250 nan 0.000 0.465 82 L N 0.885 122.000 121.223 -0.181 0.000 2.380 82 L HA 0.204 4.544 4.340 0.000 0.000 0.273 82 L C 1.161 177.951 176.870 -0.132 0.000 1.138 82 L CA -0.385 54.382 54.840 -0.122 0.000 0.832 82 L CB 0.652 42.650 42.059 -0.102 0.000 1.124 82 L HN 0.260 nan 8.230 nan 0.000 0.454 83 R N 3.261 123.707 120.500 -0.091 0.000 2.522 83 R HA 0.102 4.442 4.340 0.000 0.000 0.284 83 R C -0.654 175.563 176.300 -0.139 0.000 1.032 83 R CA 0.154 56.175 56.100 -0.130 0.000 1.049 83 R CB 0.280 30.556 30.300 -0.039 0.000 0.956 83 R HN 0.912 nan 8.270 nan 0.000 0.422 84 N N 1.915 120.418 118.700 -0.329 0.000 2.823 84 N HA 0.401 5.141 4.740 0.000 0.000 0.251 84 N C -1.782 173.468 175.510 -0.434 0.000 1.392 84 N CA -0.832 52.136 53.050 -0.136 0.000 0.864 84 N CB 0.987 39.540 38.487 0.110 0.000 1.481 84 N HN 0.294 nan 8.380 nan 0.000 0.508 85 F N -0.978 119.161 119.950 0.315 0.000 2.581 85 F HA 0.497 5.025 4.527 0.000 0.000 0.311 85 F C 0.313 176.204 175.800 0.151 0.000 1.113 85 F CA -0.854 57.289 58.000 0.238 0.000 0.935 85 F CB 2.209 41.266 39.000 0.094 0.000 1.232 85 F HN 0.452 nan 8.300 nan 0.000 0.445 86 R N 1.433 121.985 120.500 0.086 0.000 2.489 86 R HA 0.357 4.697 4.340 0.000 0.000 0.287 86 R C -0.509 175.746 176.300 -0.074 0.000 1.053 86 R CA 0.091 55.900 56.100 -0.484 0.000 1.036 86 R CB 0.556 30.554 30.300 -0.504 0.000 0.966 86 R HN 0.712 nan 8.270 nan 0.000 0.432 87 S N 2.802 118.502 115.700 -0.001 0.000 2.545 87 S HA 0.053 4.523 4.470 0.000 0.000 0.275 87 S C -0.577 173.919 174.600 -0.174 0.000 1.299 87 S CA -0.500 57.739 58.200 0.065 0.000 1.048 87 S CB 1.165 64.484 63.200 0.197 0.000 0.938 87 S HN 0.541 nan 8.310 nan 0.000 0.496 88 D N 1.390 121.697 120.400 -0.156 0.000 2.381 88 D HA 0.299 4.939 4.640 0.000 0.000 0.235 88 D C -0.677 175.517 176.300 -0.177 0.000 1.068 88 D CA -0.684 53.258 54.000 -0.096 0.000 0.832 88 D CB 0.391 41.244 40.800 0.089 0.000 1.101 88 D HN 0.389 nan 8.370 nan 0.000 0.515 89 F N 1.382 121.390 119.950 0.096 0.000 2.641 89 F HA 0.159 4.686 4.527 0.000 0.000 0.302 89 F C 1.584 177.395 175.800 0.019 0.000 1.098 89 F CA -0.469 57.552 58.000 0.036 0.000 1.318 89 F CB 0.500 39.459 39.000 -0.070 0.000 1.035 89 F HN 0.246 nan 8.300 nan 0.000 0.551 90 D N -0.513 119.971 120.400 0.139 0.000 2.310 90 D HA -0.163 4.477 4.640 0.000 0.000 0.212 90 D C 0.902 177.036 176.300 -0.276 0.000 0.965 90 D CA 1.336 55.271 54.000 -0.108 0.000 0.879 90 D CB -0.155 40.482 40.800 -0.272 0.000 0.921 90 D HN 0.354 nan 8.370 nan 0.000 0.510 91 Y N -0.060 120.278 120.300 0.062 0.000 2.658 91 Y HA 0.283 4.833 4.550 0.000 0.000 0.276 91 Y C 1.826 177.757 175.900 0.052 0.000 1.167 91 Y CA -0.324 57.806 58.100 0.050 0.000 1.230 91 Y CB -0.254 38.239 38.460 0.055 0.000 1.144 91 Y HN -0.134 nan 8.280 nan 0.000 0.529 92 L N -0.165 121.135 121.223 0.129 0.000 2.079 92 L HA -0.273 4.067 4.340 0.000 0.000 0.210 92 L C 2.528 179.420 176.870 0.037 0.000 1.081 92 L CA 1.372 56.251 54.840 0.065 0.000 0.752 92 L CB -0.460 41.527 42.059 -0.121 0.000 0.896 92 L HN 0.396 nan 8.230 nan 0.000 0.433 93 A N -0.886 121.934 122.820 -0.000 0.000 2.131 93 A HA -0.235 4.085 4.320 0.000 0.000 0.220 93 A C 2.057 179.658 177.584 0.029 0.000 1.158 93 A CA 1.414 53.442 52.037 -0.014 0.000 0.665 93 A CB -0.348 18.627 19.000 -0.042 0.000 0.795 93 A HN 0.541 nan 8.150 nan 0.000 0.460 94 Q N -0.722 119.121 119.800 0.071 0.000 2.360 94 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 94 Q C -0.238 175.783 176.000 0.036 0.000 0.915 94 Q CA -0.023 55.818 55.803 0.063 0.000 0.943 94 Q CB 0.313 29.117 28.738 0.111 0.000 1.064 94 Q HN 0.559 nan 8.270 nan 0.000 0.511 95 N N 0.180 118.924 118.700 0.074 0.000 2.571 95 N HA 0.145 4.885 4.740 0.000 0.000 0.298 95 N C -1.370 174.243 175.510 0.171 0.000 1.671 95 N CA 0.125 53.240 53.050 0.109 0.000 0.900 95 N CB 1.884 40.538 38.487 0.278 0.000 1.365 95 N HN -0.110 nan 8.380 nan 0.000 0.493 96 V N 1.971 121.927 119.914 0.069 0.000 2.347 96 V HA 0.350 4.470 4.120 0.000 0.000 0.280 96 V C -0.466 175.743 176.094 0.192 0.000 1.021 96 V CA -0.577 61.840 62.300 0.195 0.000 0.847 96 V CB 0.364 32.255 31.823 0.114 0.000 0.990 96 V HN 0.137 nan 8.190 nan 0.000 0.444 97 Y N 3.196 123.658 120.300 0.270 0.000 2.299 97 Y HA 0.393 4.943 4.550 0.000 0.000 0.326 97 Y C 0.939 176.985 175.900 0.243 0.000 1.164 97 Y CA -0.617 57.603 58.100 0.199 0.000 1.234 97 Y CB 0.882 39.417 38.460 0.125 0.000 1.219 97 Y HN 0.480 nan 8.280 nan 0.000 0.497 98 K N 1.628 122.116 120.400 0.146 0.000 2.295 98 K HA -0.010 4.310 4.320 0.000 0.000 0.270 98 K C 1.045 177.729 176.600 0.139 0.000 1.011 98 K CA -0.262 56.025 56.287 -0.001 0.000 0.953 98 K CB 0.792 33.108 32.500 -0.306 0.000 0.956 98 K HN 0.795 nan 8.250 nan 0.000 0.477 99 E N 1.749 121.980 120.200 0.051 0.000 2.130 99 E HA -0.244 4.106 4.350 0.000 0.000 0.196 99 E C 0.050 176.806 176.600 0.259 0.000 0.998 99 E CA 1.419 57.867 56.400 0.081 0.000 0.806 99 E CB 0.236 29.950 29.700 0.023 0.000 0.738 99 E HN 0.442 nan 8.360 nan 0.000 0.459 100 D N -0.328 120.144 120.400 0.121 0.000 2.722 100 D HA 0.210 4.850 4.640 0.000 0.000 0.239 100 D C -0.322 176.003 176.300 0.041 0.000 1.249 100 D CA 0.640 54.689 54.000 0.081 0.000 0.830 100 D CB 0.476 41.310 40.800 0.058 0.000 1.025 100 D HN 0.301 nan 8.370 nan 0.000 0.486 101 G N -0.008 108.829 108.800 0.062 0.000 2.907 101 G HA2 0.336 4.296 3.960 0.000 0.000 0.686 101 G HA3 0.336 4.296 3.960 0.000 0.000 0.686 101 G C 0.256 175.145 174.900 -0.019 0.000 1.115 101 G CA -0.515 44.597 45.100 0.021 0.000 0.760 101 G HN 0.591 nan 8.290 nan 0.000 0.620 102 G N -0.918 107.884 108.800 0.003 0.000 2.787 102 G HA2 0.406 4.366 3.960 0.000 0.000 0.685 102 G HA3 0.406 4.366 3.960 0.000 0.000 0.685 102 G C 0.495 175.267 174.900 -0.214 0.000 1.437 102 G CA 0.375 45.428 45.100 -0.078 0.000 0.872 102 G HN 2.500 nan 8.290 nan 0.000 0.566 103 V N -1.163 118.548 119.914 -0.339 0.000 2.997 103 V HA 0.803 4.923 4.120 0.000 0.000 0.311 103 V C 0.645 176.630 176.094 -0.182 0.000 1.066 103 V CA -1.381 60.694 62.300 -0.376 0.000 1.039 103 V CB 1.218 32.757 31.823 -0.474 0.000 1.081 103 V HN 0.911 nan 8.190 nan 0.000 0.467 104 Y N 0.435 120.682 120.300 -0.089 0.000 2.299 104 Y HA 0.305 4.855 4.550 0.000 0.000 0.335 104 Y C 0.866 176.777 175.900 0.018 0.000 1.287 104 Y CA 0.529 58.637 58.100 0.014 0.000 1.424 104 Y CB 0.388 38.918 38.460 0.116 0.000 1.326 104 Y HN 0.956 nan 8.280 nan 0.000 0.567 105 D N 0.918 121.468 120.400 0.250 0.000 2.458 105 D HA -0.052 4.588 4.640 0.000 0.000 0.243 105 D C 1.100 177.505 176.300 0.175 0.000 1.146 105 D CA 0.189 54.288 54.000 0.165 0.000 0.877 105 D CB 0.669 41.553 40.800 0.140 0.000 1.176 105 D HN 0.681 nan 8.370 nan 0.000 0.461 106 E N 2.524 122.782 120.200 0.095 0.000 2.097 106 E HA -0.288 4.062 4.350 0.000 0.000 0.196 106 E C 0.738 177.366 176.600 0.047 0.000 1.000 106 E CA 1.532 57.968 56.400 0.060 0.000 0.804 106 E CB 0.159 29.885 29.700 0.043 0.000 0.740 106 E HN 0.605 nan 8.360 nan 0.000 0.454 107 D N -0.459 119.982 120.400 0.068 0.000 2.144 107 D HA -0.163 4.477 4.640 0.000 0.000 0.200 107 D C 1.684 178.030 176.300 0.076 0.000 0.978 107 D CA 0.869 54.903 54.000 0.056 0.000 0.833 107 D CB -0.487 40.349 40.800 0.059 0.000 0.961 107 D HN 0.312 nan 8.370 nan 0.000 0.470 108 Y N 2.022 122.328 120.300 0.011 0.000 2.114 108 Y HA -0.225 4.326 4.550 0.000 0.000 0.284 108 Y C 2.170 178.055 175.900 -0.024 0.000 1.143 108 Y CA 1.056 59.159 58.100 0.005 0.000 1.135 108 Y CB -0.584 37.900 38.460 0.039 0.000 0.980 108 Y HN -0.205 nan 8.280 nan 0.000 0.499 109 V N 0.576 120.347 119.914 -0.239 0.000 2.343 109 V HA -0.315 3.805 4.120 0.000 0.000 0.247 109 V C 2.385 178.326 176.094 -0.256 0.000 1.051 109 V CA 2.187 64.273 62.300 -0.355 0.000 1.036 109 V CB -0.954 30.766 31.823 -0.172 0.000 0.654 109 V HN 0.365 nan 8.190 nan 0.000 0.451 110 Q N 0.481 120.196 119.800 -0.142 0.000 2.135 110 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 110 Q C 2.140 178.067 176.000 -0.122 0.000 0.981 110 Q CA 1.813 57.549 55.803 -0.111 0.000 0.856 110 Q CB -0.293 28.404 28.738 -0.068 0.000 0.902 110 Q HN 0.594 nan 8.270 nan 0.000 0.425 111 K N -0.619 119.701 120.400 -0.133 0.000 2.057 111 K HA -0.089 4.231 4.320 0.000 0.000 0.206 111 K C 1.984 178.493 176.600 -0.152 0.000 1.050 111 K CA 1.083 57.302 56.287 -0.113 0.000 0.935 111 K CB -0.017 32.439 32.500 -0.073 0.000 0.715 111 K HN 0.107 nan 8.250 nan 0.000 0.439 112 R N 0.923 121.265 120.500 -0.263 0.000 2.115 112 R HA -0.028 4.312 4.340 0.000 0.000 0.230 112 R C 2.205 178.417 176.300 -0.147 0.000 1.111 112 R CA 1.030 56.993 56.100 -0.228 0.000 0.976 112 R CB -0.728 29.357 30.300 -0.358 0.000 0.870 112 R HN 0.300 nan 8.270 nan 0.000 0.445 113 I N 1.176 121.657 120.570 -0.149 0.000 2.315 113 I HA -0.202 3.968 4.170 0.000 0.000 0.248 113 I C 2.070 178.141 176.117 -0.077 0.000 1.117 113 I CA 1.149 62.387 61.300 -0.103 0.000 1.404 113 I CB -0.171 37.764 38.000 -0.108 0.000 1.071 113 I HN 0.071 nan 8.210 nan 0.000 0.419 114 E N 0.697 120.849 120.200 -0.080 0.000 2.106 114 E HA -0.145 4.205 4.350 0.000 0.000 0.192 114 E C 2.359 178.930 176.600 -0.048 0.000 0.984 114 E CA 0.997 57.361 56.400 -0.059 0.000 0.806 114 E CB -0.245 29.422 29.700 -0.054 0.000 0.750 114 E HN 0.501 nan 8.360 nan 0.000 0.458 115 L N 0.531 121.723 121.223 -0.052 0.000 2.046 115 L HA -0.163 4.177 4.340 0.000 0.000 0.208 115 L C 2.526 179.383 176.870 -0.022 0.000 1.077 115 L CA 1.146 55.964 54.840 -0.037 0.000 0.747 115 L CB -0.505 41.531 42.059 -0.038 0.000 0.896 115 L HN 0.074 nan 8.230 nan 0.000 0.432 116 A N -0.254 122.554 122.820 -0.020 0.000 1.902 116 A HA -0.236 4.084 4.320 0.000 0.000 0.217 116 A C 1.891 179.486 177.584 0.018 0.000 1.181 116 A CA 1.983 54.030 52.037 0.017 0.000 0.623 116 A CB -0.493 18.517 19.000 0.017 0.000 0.818 116 A HN 0.348 nan 8.150 nan 0.000 0.443 117 D N -0.135 120.254 120.400 -0.018 0.000 2.144 117 D HA -0.065 4.575 4.640 0.000 0.000 0.199 117 D C 2.277 178.570 176.300 -0.011 0.000 0.984 117 D CA 1.494 55.478 54.000 -0.027 0.000 0.834 117 D CB -0.287 40.485 40.800 -0.048 0.000 0.955 117 D HN 0.389 nan 8.370 nan 0.000 0.465 118 S N -0.121 115.570 115.700 -0.015 0.000 2.383 118 S HA -0.092 4.378 4.470 0.000 0.000 0.227 118 S C 2.318 176.913 174.600 -0.007 0.000 1.026 118 S CA 0.435 58.626 58.200 -0.016 0.000 0.981 118 S CB -0.179 63.007 63.200 -0.024 0.000 0.818 118 S HN 0.089 nan 8.310 nan 0.000 0.472 119 V N 1.836 121.751 119.914 0.002 0.000 2.343 119 V HA -0.207 3.913 4.120 0.000 0.000 0.247 119 V C 2.505 178.619 176.094 0.034 0.000 1.051 119 V CA 2.027 64.331 62.300 0.007 0.000 1.036 119 V CB -0.584 31.250 31.823 0.018 0.000 0.654 119 V HN 0.543 nan 8.190 nan 0.000 0.451 120 E N 0.050 120.295 120.200 0.075 0.000 2.110 120 E HA -0.260 4.090 4.350 0.000 0.000 0.193 120 E C 2.141 178.773 176.600 0.054 0.000 0.988 120 E CA 1.560 58.028 56.400 0.113 0.000 0.804 120 E CB -0.054 29.742 29.700 0.161 0.000 0.745 120 E HN 0.723 nan 8.360 nan 0.000 0.458 121 E N -0.225 119.988 120.200 0.023 0.000 2.072 121 E HA -0.180 4.170 4.350 0.000 0.000 0.191 121 E C 2.094 178.694 176.600 0.000 0.000 0.985 121 E CA 1.098 57.502 56.400 0.006 0.000 0.801 121 E CB -0.020 29.676 29.700 -0.007 0.000 0.750 121 E HN 0.308 nan 8.360 nan 0.000 0.452 122 M N -0.002 119.596 119.600 -0.004 0.000 2.159 122 M HA -0.075 4.405 4.480 0.000 0.000 0.263 122 M C 2.397 178.691 176.300 -0.010 0.000 1.063 122 M CA 1.378 56.671 55.300 -0.012 0.000 1.110 122 M CB -1.221 31.367 32.600 -0.021 0.000 1.374 122 M HN 0.227 nan 8.290 nan 0.000 0.411 123 G N -0.106 108.693 108.800 -0.002 0.000 2.422 123 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 123 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 123 G C 1.480 176.374 174.900 -0.010 0.000 1.140 123 G CA 0.547 45.642 45.100 -0.008 0.000 0.775 123 G HN 0.523 nan 8.290 nan 0.000 0.545 124 E N 0.370 120.570 120.200 0.000 0.000 2.153 124 E HA -0.083 4.267 4.350 0.000 0.000 0.194 124 E C 2.453 179.042 176.600 -0.019 0.000 0.988 124 E CA 0.826 57.221 56.400 -0.007 0.000 0.811 124 E CB -0.042 29.659 29.700 0.001 0.000 0.746 124 E HN 0.389 nan 8.360 nan 0.000 0.466 125 K N 0.469 120.859 120.400 -0.017 0.000 2.097 125 K HA -0.139 4.181 4.320 0.000 0.000 0.205 125 K C 2.204 178.790 176.600 -0.023 0.000 1.050 125 K CA 0.753 57.028 56.287 -0.020 0.000 0.938 125 K CB -0.136 32.354 32.500 -0.016 0.000 0.718 125 K HN 0.041 nan 8.250 nan 0.000 0.442 126 L N 0.978 122.187 121.223 -0.023 0.000 2.017 126 L HA -0.136 4.204 4.340 0.000 0.000 0.208 126 L C 2.229 179.078 176.870 -0.034 0.000 1.073 126 L CA 1.765 56.590 54.840 -0.025 0.000 0.745 126 L CB -0.867 41.177 42.059 -0.025 0.000 0.894 126 L HN -0.011 nan 8.230 nan 0.000 0.432 127 S N -0.595 115.079 115.700 -0.043 0.000 2.374 127 S HA -0.225 4.245 4.470 0.000 0.000 0.227 127 S C 2.108 176.672 174.600 -0.060 0.000 1.037 127 S CA 1.286 59.450 58.200 -0.060 0.000 1.024 127 S CB -0.571 62.589 63.200 -0.066 0.000 0.861 127 S HN 0.727 nan 8.310 nan 0.000 0.456 128 A N 0.432 123.222 122.820 -0.050 0.000 2.024 128 A HA -0.104 4.216 4.320 0.000 0.000 0.220 128 A C 2.270 179.825 177.584 -0.048 0.000 1.164 128 A CA 2.180 54.186 52.037 -0.052 0.000 0.643 128 A CB -1.062 17.912 19.000 -0.042 0.000 0.806 128 A HN 0.723 nan 8.150 nan 0.000 0.451 129 T N -2.389 112.143 114.554 -0.038 0.000 3.081 129 T HA 0.346 4.697 4.350 0.000 0.000 0.255 129 T C 0.637 175.324 174.700 -0.022 0.000 1.113 129 T CA -0.231 61.851 62.100 -0.029 0.000 1.082 129 T CB -0.518 68.339 68.868 -0.018 0.000 0.939 129 T HN 0.240 nan 8.240 nan 0.000 0.506 130 L N 2.070 123.277 121.223 -0.026 0.000 2.461 130 L HA 0.252 4.592 4.340 0.000 0.000 0.272 130 L C 0.861 177.736 176.870 0.009 0.000 1.197 130 L CA -0.639 54.199 54.840 -0.003 0.000 0.836 130 L CB -0.025 42.022 42.059 -0.022 0.000 1.105 130 L HN 0.338 nan 8.230 nan 0.000 0.477 131 H N 1.453 120.505 119.070 -0.029 0.000 3.034 131 H HA 0.006 4.562 4.556 0.000 0.000 0.324 131 H C 0.921 176.235 175.328 -0.022 0.000 1.015 131 H CA 0.602 56.637 56.048 -0.022 0.000 1.429 131 H CB 1.179 30.933 29.762 -0.014 0.000 1.429 131 H HN 0.714 nan 8.280 nan 0.000 0.585 132 A N 3.302 125.873 122.820 -0.415 0.000 2.076 132 A HA -0.192 4.128 4.320 0.000 0.000 0.220 132 A C 2.363 179.949 177.584 0.003 0.000 1.160 132 A CA 1.552 53.474 52.037 -0.192 0.000 0.653 132 A CB -0.846 18.021 19.000 -0.221 0.000 0.801 132 A HN 0.812 nan 8.150 nan 0.000 0.455 133 S N -1.871 113.984 115.700 0.258 0.000 2.474 133 S HA 0.265 4.735 4.470 0.000 0.000 0.235 133 S C 1.646 176.370 174.600 0.206 0.000 0.997 133 S CA 1.271 59.646 58.200 0.292 0.000 0.949 133 S CB -0.503 62.920 63.200 0.372 0.000 0.766 133 S HN 1.908 nan 8.310 nan 0.000 0.517 134 G N 1.664 110.561 108.800 0.162 0.000 2.199 134 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 134 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 134 G C 0.945 175.901 174.900 0.093 0.000 0.982 134 G CA 0.268 45.427 45.100 0.098 0.000 0.632 134 G HN 0.509 nan 8.290 nan 0.000 0.529 135 R N 0.184 120.745 120.500 0.101 0.000 2.200 135 R HA -0.014 4.326 4.340 0.000 0.000 0.234 135 R C 0.719 177.031 176.300 0.020 0.000 1.127 135 R CA 1.352 57.477 56.100 0.042 0.000 0.989 135 R CB -0.076 30.213 30.300 -0.019 0.000 0.869 135 R HN 0.321 nan 8.270 nan 0.000 0.459 136 D N 0.185 120.605 120.400 0.033 0.000 2.424 136 D HA 0.031 4.671 4.640 0.000 0.000 0.220 136 D C -0.159 176.141 176.300 0.000 0.000 1.150 136 D CA -0.013 53.995 54.000 0.013 0.000 0.831 136 D CB 0.024 40.838 40.800 0.023 0.000 0.981 136 D HN 0.052 nan 8.370 nan 0.000 0.500 137 D N 1.279 121.678 120.400 -0.002 0.000 2.362 137 D HA 0.182 4.822 4.640 0.000 0.000 0.238 137 D C 0.422 176.702 176.300 -0.034 0.000 1.212 137 D CA 0.226 54.206 54.000 -0.033 0.000 0.902 137 D CB 0.676 41.454 40.800 -0.037 0.000 1.180 137 D HN 0.026 nan 8.370 nan 0.000 0.445 138 M N -1.188 118.378 119.600 -0.056 0.000 2.683 138 M HA 0.420 4.900 4.480 0.000 0.000 0.274 138 M C -0.528 175.724 176.300 -0.080 0.000 1.272 138 M CA -1.012 54.256 55.300 -0.054 0.000 0.833 138 M CB 1.583 34.154 32.600 -0.049 0.000 1.708 138 M HN 0.252 nan 8.290 nan 0.000 0.463 139 S N 0.178 115.829 115.700 -0.080 0.000 2.614 139 S HA 0.425 4.895 4.470 0.000 0.000 0.265 139 S C 0.904 175.418 174.600 -0.144 0.000 1.303 139 S CA -0.779 57.355 58.200 -0.110 0.000 1.000 139 S CB 0.618 63.761 63.200 -0.094 0.000 0.935 139 S HN 0.759 nan 8.310 nan 0.000 0.551 140 I N 0.587 121.034 120.570 -0.204 0.000 2.286 140 I HA -0.140 4.031 4.170 0.000 0.000 0.248 140 I C 2.345 178.321 176.117 -0.236 0.000 1.115 140 I CA 0.953 62.088 61.300 -0.276 0.000 1.392 140 I CB -0.488 37.223 38.000 -0.482 0.000 1.065 140 I HN 0.620 nan 8.210 nan 0.000 0.418 141 L N 1.416 122.524 121.223 -0.191 0.000 2.042 141 L HA -0.176 4.164 4.340 0.000 0.000 0.210 141 L C 2.603 179.421 176.870 -0.086 0.000 1.076 141 L CA 2.182 56.944 54.840 -0.130 0.000 0.749 141 L CB -0.757 41.247 42.059 -0.091 0.000 0.893 141 L HN 0.180 nan 8.230 nan 0.000 0.432 142 A N -0.557 122.218 122.820 -0.076 0.000 1.908 142 A HA -0.257 4.063 4.320 0.000 0.000 0.218 142 A C 2.373 179.930 177.584 -0.046 0.000 1.181 142 A CA 2.147 54.154 52.037 -0.049 0.000 0.627 142 A CB -0.788 18.185 19.000 -0.045 0.000 0.818 142 A HN 0.592 nan 8.150 nan 0.000 0.445 143 M N -0.226 119.334 119.600 -0.067 0.000 2.117 143 M HA -0.205 4.276 4.480 0.000 0.000 0.262 143 M C 2.046 178.315 176.300 -0.052 0.000 1.065 143 M CA 2.046 57.312 55.300 -0.058 0.000 1.114 143 M CB -0.905 31.649 32.600 -0.077 0.000 1.361 143 M HN 0.594 nan 8.290 nan 0.000 0.408 144 Q N -0.401 119.359 119.800 -0.067 0.000 2.084 144 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 144 Q C 2.142 178.124 176.000 -0.029 0.000 0.978 144 Q CA 1.574 57.349 55.803 -0.047 0.000 0.844 144 Q CB -0.191 28.516 28.738 -0.052 0.000 0.898 144 Q HN 0.559 nan 8.270 nan 0.000 0.426 145 R N 0.255 120.744 120.500 -0.019 0.000 2.083 145 R HA -0.168 4.172 4.340 0.000 0.000 0.237 145 R C 2.357 178.680 176.300 0.039 0.000 1.137 145 R CA 1.190 57.296 56.100 0.010 0.000 0.951 145 R CB -0.522 29.785 30.300 0.012 0.000 0.851 145 R HN 0.191 nan 8.270 nan 0.000 0.434 146 L N 1.688 122.928 121.223 0.028 0.000 2.012 146 L HA -0.188 4.152 4.340 0.000 0.000 0.210 146 L C 1.439 178.322 176.870 0.021 0.000 1.073 146 L CA 1.893 56.771 54.840 0.064 0.000 0.748 146 L CB -0.554 41.520 42.059 0.026 0.000 0.891 146 L HN 0.137 nan 8.230 nan 0.000 0.431 147 N N -0.406 118.256 118.700 -0.064 0.000 2.409 147 N HA -0.098 4.643 4.740 0.000 0.000 0.179 147 N C 1.504 176.850 175.510 -0.272 0.000 1.032 147 N CA 1.126 54.079 53.050 -0.163 0.000 0.898 147 N CB 0.015 38.447 38.487 -0.092 0.000 0.971 147 N HN 0.589 nan 8.380 nan 0.000 0.441 148 E N -0.408 119.693 120.200 -0.165 0.000 2.452 148 E HA 0.075 4.425 4.350 0.000 0.000 0.197 148 E C -0.700 175.823 176.600 -0.128 0.000 1.022 148 E CA -0.073 56.234 56.400 -0.154 0.000 0.890 148 E CB 0.037 29.709 29.700 -0.046 0.000 0.918 148 E HN 0.410 nan 8.360 nan 0.000 0.496 149 H N 0.537 119.606 119.070 -0.001 0.000 2.765 149 H HA -0.141 4.415 4.556 0.000 0.000 0.332 149 H C -0.502 174.826 175.328 0.000 0.000 1.180 149 H CA -0.158 55.889 56.048 -0.002 0.000 1.142 149 H CB -0.810 28.952 29.762 -0.000 0.000 1.576 149 H HN 0.073 nan 8.280 nan 0.000 0.420 150 Q N 0.436 120.308 119.800 0.120 0.000 2.511 150 Q HA 0.240 4.580 4.340 0.000 0.000 0.289 150 Q C -2.173 173.855 176.000 0.047 0.000 1.021 150 Q CA -1.719 54.124 55.803 0.068 0.000 0.785 150 Q CB 2.014 30.779 28.738 0.046 0.000 1.472 150 Q HN 0.154 nan 8.270 nan 0.000 0.411 151 P HA 0.091 nan 4.420 nan 0.000 0.256 151 P C -0.883 176.426 177.300 0.015 0.000 1.384 151 P CA 0.353 63.465 63.100 0.020 0.000 0.879 151 P CB 0.149 31.858 31.700 0.015 0.000 1.403 152 N N -2.578 116.133 118.700 0.017 0.000 2.823 152 N HA 0.486 5.226 4.740 0.000 0.000 0.251 152 N C -0.138 175.379 175.510 0.012 0.000 1.392 152 N CA -0.933 52.125 53.050 0.012 0.000 0.864 152 N CB 0.280 38.776 38.487 0.015 0.000 1.481 152 N HN -0.176 nan 8.380 nan 0.000 0.508 153 G N -0.910 107.895 108.800 0.007 0.000 2.509 153 G HA2 0.495 4.455 3.960 0.000 0.000 0.269 153 G HA3 0.495 4.455 3.960 0.000 0.000 0.269 153 G C -2.415 172.499 174.900 0.023 0.000 1.416 153 G CA -1.649 43.456 45.100 0.008 0.000 1.052 153 G HN 0.506 nan 8.290 nan 0.000 0.542 154 P HA 0.187 nan 4.420 nan 0.000 0.260 154 P C -0.000 177.323 177.300 0.039 0.000 1.172 154 P CA 1.012 64.137 63.100 0.041 0.000 0.760 154 P CB 1.127 32.866 31.700 0.065 0.000 0.773 155 A N 2.206 125.045 122.820 0.032 0.000 2.548 155 A HA 0.211 4.532 4.320 0.000 0.000 0.236 155 A C 0.714 178.315 177.584 0.029 0.000 1.246 155 A CA 0.248 52.304 52.037 0.031 0.000 0.993 155 A CB -0.147 18.869 19.000 0.027 0.000 1.209 155 A HN 0.488 nan 8.150 nan 0.000 0.570 156 T N -3.227 111.345 114.554 0.029 0.000 2.934 156 T HA 0.494 4.844 4.350 0.000 0.000 0.283 156 T C -1.856 172.856 174.700 0.020 0.000 1.005 156 T CA -1.572 60.547 62.100 0.033 0.000 1.041 156 T CB 1.515 70.411 68.868 0.047 0.000 1.042 156 T HN -0.131 nan 8.240 nan 0.000 0.505 157 P HA -0.151 nan 4.420 nan 0.000 0.215 157 P C 1.747 179.023 177.300 -0.040 0.000 1.163 157 P CA 0.744 63.846 63.100 0.003 0.000 0.894 157 P CB -0.151 31.573 31.700 0.039 0.000 0.791 158 V N 0.125 119.978 119.914 -0.101 0.000 2.307 158 V HA -0.230 3.890 4.120 0.000 0.000 0.245 158 V C 1.955 177.972 176.094 -0.128 0.000 1.045 158 V CA 2.210 64.376 62.300 -0.225 0.000 1.024 158 V CB -1.237 30.318 31.823 -0.448 0.000 0.651 158 V HN 0.091 nan 8.190 nan 0.000 0.449 159 D N -0.477 119.876 120.400 -0.079 0.000 2.178 159 D HA -0.142 4.498 4.640 0.000 0.000 0.201 159 D C 2.177 178.489 176.300 0.020 0.000 0.980 159 D CA 1.296 55.273 54.000 -0.037 0.000 0.842 159 D CB -0.188 40.605 40.800 -0.011 0.000 0.948 159 D HN 0.369 nan 8.370 nan 0.000 0.472 160 M N -0.097 119.520 119.600 0.028 0.000 2.175 160 M HA -0.095 4.385 4.480 0.000 0.000 0.264 160 M C 2.353 178.718 176.300 0.108 0.000 1.063 160 M CA 0.714 56.058 55.300 0.074 0.000 1.119 160 M CB -0.077 32.558 32.600 0.058 0.000 1.377 160 M HN -0.105 nan 8.290 nan 0.000 0.415 161 V N -0.074 119.875 119.914 0.059 0.000 2.667 161 V HA -0.137 3.983 4.120 0.000 0.000 0.252 161 V C 2.115 178.298 176.094 0.148 0.000 1.065 161 V CA 1.162 63.517 62.300 0.091 0.000 1.083 161 V CB 0.053 31.899 31.823 0.039 0.000 0.692 161 V HN 0.236 nan 8.190 nan 0.000 0.468 162 V N 0.426 120.389 119.914 0.080 0.000 2.343 162 V HA -0.237 3.883 4.120 0.000 0.000 0.247 162 V C 2.333 178.525 176.094 0.164 0.000 1.051 162 V CA 2.509 64.866 62.300 0.094 0.000 1.036 162 V CB -0.665 31.157 31.823 -0.002 0.000 0.654 162 V HN 0.684 nan 8.190 nan 0.000 0.451 163 D N -1.128 119.376 120.400 0.174 0.000 2.097 163 D HA -0.239 4.401 4.640 0.000 0.000 0.195 163 D C 2.003 178.471 176.300 0.281 0.000 0.989 163 D CA 1.481 55.635 54.000 0.256 0.000 0.827 163 D CB -0.222 40.722 40.800 0.240 0.000 0.966 163 D HN 0.532 nan 8.370 nan 0.000 0.456 164 Y N -0.575 119.806 120.300 0.136 0.000 2.181 164 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 164 Y C 2.119 178.056 175.900 0.061 0.000 1.146 164 Y CA 1.883 60.053 58.100 0.117 0.000 1.164 164 Y CB -0.517 37.994 38.460 0.086 0.000 0.982 164 Y HN 0.119 nan 8.280 nan 0.000 0.515 165 Y N 0.913 121.308 120.300 0.159 0.000 2.181 165 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 165 Y C 2.085 177.902 175.900 -0.138 0.000 1.146 165 Y CA 2.021 60.115 58.100 -0.010 0.000 1.164 165 Y CB -0.387 38.026 38.460 -0.079 0.000 0.982 165 Y HN 0.001 nan 8.280 nan 0.000 0.515 166 K N -1.177 118.960 120.400 -0.437 0.000 2.155 166 K HA -0.044 4.276 4.320 0.000 0.000 0.203 166 K C 1.304 177.299 176.600 -1.008 0.000 1.052 166 K CA 1.648 57.417 56.287 -0.863 0.000 0.948 166 K CB -0.115 31.818 32.500 -0.945 0.000 0.728 166 K HN 0.337 nan 8.250 nan 0.000 0.448 167 F N -0.007 119.813 119.950 -0.216 0.000 2.522 167 F HA 0.074 4.601 4.527 0.000 0.000 0.275 167 F C 1.608 177.282 175.800 -0.211 0.000 0.890 167 F CA -0.211 57.707 58.000 -0.137 0.000 1.157 167 F CB -0.196 38.841 39.000 0.062 0.000 1.117 167 F HN -0.171 nan 8.300 nan 0.000 0.787 168 D N -0.140 120.201 120.400 -0.098 0.000 2.149 168 D HA -0.245 4.395 4.640 0.000 0.000 0.198 168 D C 1.667 177.810 176.300 -0.262 0.000 0.990 168 D CA 1.304 55.107 54.000 -0.329 0.000 0.839 168 D CB -0.534 39.647 40.800 -1.032 0.000 0.948 168 D HN 0.248 nan 8.370 nan 0.000 0.460 169 Y N 0.705 120.738 120.300 -0.445 0.000 2.574 169 Y HA -0.056 4.494 4.550 0.000 0.000 0.294 169 Y C 1.902 177.687 175.900 -0.193 0.000 1.142 169 Y CA 0.929 58.900 58.100 -0.214 0.000 1.314 169 Y CB 0.157 38.467 38.460 -0.250 0.000 0.991 169 Y HN -0.113 nan 8.280 nan 0.000 0.555 170 E N -1.288 118.642 120.200 -0.451 0.000 2.256 170 E HA 0.073 4.423 4.350 0.000 0.000 0.198 170 E C 1.266 177.518 176.600 -0.580 0.000 0.908 170 E CA 0.916 56.880 56.400 -0.727 0.000 0.915 170 E CB -0.488 28.515 29.700 -1.161 0.000 0.890 170 E HN 0.355 nan 8.360 nan 0.000 0.484 171 F N -0.190 119.789 119.950 0.049 0.000 2.714 171 F HA 0.430 4.957 4.527 0.000 0.000 0.294 171 F C 1.338 177.299 175.800 0.268 0.000 1.120 171 F CA 0.197 58.283 58.000 0.144 0.000 1.398 171 F CB 0.520 39.582 39.000 0.104 0.000 1.120 171 F HN 0.099 nan 8.300 nan 0.000 0.589 172 A N 0.383 123.398 122.820 0.326 0.000 2.899 172 A HA -0.238 4.082 4.320 0.000 0.000 0.257 172 A C 0.205 177.846 177.584 0.094 0.000 1.335 172 A CA 1.256 53.425 52.037 0.220 0.000 0.924 172 A CB -2.188 16.932 19.000 0.200 0.000 1.105 172 A HN 0.496 nan 8.150 nan 0.000 0.765 173 E N -1.388 118.877 120.200 0.109 0.000 2.413 173 E HA 0.519 4.869 4.350 0.000 0.000 0.277 173 E C -3.071 173.558 176.600 0.049 0.000 0.958 173 E CA -2.373 54.054 56.400 0.046 0.000 0.779 173 E CB 1.970 31.685 29.700 0.024 0.000 1.278 173 E HN 0.158 nan 8.360 nan 0.000 0.456 174 P HA 0.094 nan 4.420 nan 0.000 0.272 174 P C -2.167 175.122 177.300 -0.018 0.000 1.230 174 P CA -1.147 61.965 63.100 0.020 0.000 0.788 174 P CB 0.207 31.921 31.700 0.023 0.000 0.949 175 P HA -0.160 nan 4.420 nan 0.000 0.216 175 P C 1.247 178.452 177.300 -0.158 0.000 1.150 175 P CA 1.642 64.619 63.100 -0.206 0.000 0.837 175 P CB -0.195 31.300 31.700 -0.340 0.000 0.786 176 R N -1.021 119.421 120.500 -0.096 0.000 2.285 176 R HA 0.005 4.345 4.340 0.000 0.000 0.213 176 R C 1.206 177.464 176.300 -0.070 0.000 1.068 176 R CA 1.030 57.084 56.100 -0.078 0.000 1.004 176 R CB -1.033 29.239 30.300 -0.047 0.000 0.873 176 R HN 0.091 nan 8.270 nan 0.000 0.467 177 V N 0.686 120.559 119.914 -0.068 0.000 3.661 177 V HA 0.054 4.174 4.120 0.000 0.000 0.271 177 V C 0.286 176.329 176.094 -0.085 0.000 1.315 177 V CA 0.564 62.827 62.300 -0.063 0.000 1.072 177 V CB 0.884 32.677 31.823 -0.050 0.000 0.830 177 V HN 0.284 nan 8.190 nan 0.000 0.443 178 T N 0.889 115.374 114.554 -0.115 0.000 2.845 178 T HA 0.211 4.561 4.350 0.000 0.000 0.288 178 T C 0.288 174.879 174.700 -0.181 0.000 0.980 178 T CA 0.188 62.191 62.100 -0.162 0.000 1.071 178 T CB 1.404 70.141 68.868 -0.217 0.000 0.941 178 T HN 0.265 nan 8.240 nan 0.000 0.487 179 S N 2.417 118.013 115.700 -0.172 0.000 2.498 179 S HA 0.046 4.516 4.470 0.000 0.000 0.281 179 S C 1.278 175.714 174.600 -0.272 0.000 1.265 179 S CA -0.762 57.315 58.200 -0.204 0.000 1.071 179 S CB -0.113 62.917 63.200 -0.284 0.000 0.894 179 S HN 0.628 nan 8.310 nan 0.000 0.491 180 L N 5.663 126.756 121.223 -0.217 0.000 2.005 180 L HA -0.044 4.296 4.340 0.000 0.000 0.207 180 L C 2.571 179.313 176.870 -0.214 0.000 1.072 180 L CA 2.139 56.861 54.840 -0.196 0.000 0.744 180 L CB -0.870 41.102 42.059 -0.144 0.000 0.895 180 L HN 0.931 nan 8.230 nan 0.000 0.433 181 Q N -0.661 118.998 119.800 -0.234 0.000 2.181 181 Q HA -0.203 4.137 4.340 0.000 0.000 0.205 181 Q C 1.263 177.045 176.000 -0.364 0.000 0.980 181 Q CA 1.775 57.425 55.803 -0.254 0.000 0.862 181 Q CB -0.040 28.557 28.738 -0.235 0.000 0.905 181 Q HN 0.631 nan 8.270 nan 0.000 0.429 182 N N -0.781 117.591 118.700 -0.546 0.000 2.336 182 N HA -0.007 4.733 4.740 0.000 0.000 0.189 182 N C 0.523 175.803 175.510 -0.383 0.000 1.113 182 N CA 1.135 53.780 53.050 -0.675 0.000 0.858 182 N CB 1.022 38.646 38.487 -1.439 0.000 0.970 182 N HN 0.368 nan 8.380 nan 0.000 0.471 183 T N -4.270 110.109 114.554 -0.292 0.000 3.080 183 T HA 0.213 4.563 4.350 0.000 0.000 0.280 183 T C 0.106 174.808 174.700 0.004 0.000 0.926 183 T CA -0.090 61.896 62.100 -0.191 0.000 0.883 183 T CB 0.352 68.884 68.868 -0.560 0.000 1.194 183 T HN -0.222 nan 8.240 nan 0.000 0.541 184 V N 4.606 124.500 119.914 -0.033 0.000 2.380 184 V HA 0.527 4.647 4.120 0.000 0.000 0.286 184 V C -2.533 173.561 176.094 0.001 0.000 1.015 184 V CA -1.971 60.361 62.300 0.053 0.000 0.834 184 V CB 2.016 33.873 31.823 0.057 0.000 1.009 184 V HN 0.232 nan 8.190 nan 0.000 0.428 185 P HA 0.369 nan 4.420 nan 0.000 0.279 185 P C -1.002 176.347 177.300 0.081 0.000 1.276 185 P CA -0.643 62.496 63.100 0.065 0.000 0.801 185 P CB 1.689 33.411 31.700 0.037 0.000 1.127 186 L N 0.620 121.947 121.223 0.172 0.000 2.282 186 L HA 0.452 4.792 4.340 0.000 0.000 0.288 186 L C 1.518 178.452 176.870 0.108 0.000 1.033 186 L CA -0.441 54.519 54.840 0.200 0.000 0.807 186 L CB 0.523 42.832 42.059 0.416 0.000 1.209 186 L HN 0.531 nan 8.230 nan 0.000 0.423 187 A N 3.024 125.860 122.820 0.027 0.000 1.978 187 A HA -0.159 4.161 4.320 0.000 0.000 0.220 187 A C 1.947 179.504 177.584 -0.044 0.000 1.170 187 A CA 2.301 54.306 52.037 -0.054 0.000 0.636 187 A CB -0.748 18.145 19.000 -0.178 0.000 0.810 187 A HN 0.851 nan 8.150 nan 0.000 0.448 188 T N -0.464 114.086 114.554 -0.006 0.000 2.665 188 T HA -0.177 4.173 4.350 0.000 0.000 0.268 188 T C 1.485 175.911 174.700 -0.458 0.000 1.035 188 T CA 2.009 63.959 62.100 -0.250 0.000 1.151 188 T CB -0.463 67.980 68.868 -0.708 0.000 0.862 188 T HN 0.529 nan 8.240 nan 0.000 0.438 189 F N 1.077 120.999 119.950 -0.047 0.000 2.187 189 F HA 0.011 4.538 4.527 0.000 0.000 0.295 189 F C 2.920 178.678 175.800 -0.069 0.000 1.091 189 F CA 0.514 58.480 58.000 -0.056 0.000 1.308 189 F CB -0.540 38.428 39.000 -0.053 0.000 1.030 189 F HN 0.038 nan 8.300 nan 0.000 0.487 190 S N 0.108 115.844 115.700 0.060 0.000 2.359 190 S HA -0.189 4.281 4.470 0.000 0.000 0.224 190 S C 1.538 176.081 174.600 -0.095 0.000 1.035 190 S CA 1.744 59.937 58.200 -0.012 0.000 1.018 190 S CB -0.349 62.825 63.200 -0.043 0.000 0.876 190 S HN 0.333 nan 8.310 nan 0.000 0.448 191 D N 0.391 120.648 120.400 -0.238 0.000 2.120 191 D HA 0.057 4.697 4.640 0.000 0.000 0.202 191 D C 1.448 177.579 176.300 -0.282 0.000 0.972 191 D CA 0.952 54.728 54.000 -0.374 0.000 0.837 191 D CB -0.296 40.046 40.800 -0.763 0.000 0.989 191 D HN 0.467 nan 8.370 nan 0.000 0.469 192 F N 0.113 120.002 119.950 -0.101 0.000 2.746 192 F HA 0.364 4.891 4.527 0.000 0.000 0.297 192 F C 1.306 177.044 175.800 -0.102 0.000 1.113 192 F CA 0.131 58.039 58.000 -0.154 0.000 1.367 192 F CB 0.860 39.668 39.000 -0.320 0.000 1.111 192 F HN -0.035 nan 8.300 nan 0.000 0.590 193 G N 0.482 109.351 108.800 0.115 0.000 2.428 193 G HA2 -0.138 3.822 3.960 0.000 0.000 0.681 193 G HA3 -0.138 3.822 3.960 0.000 0.000 0.681 193 G C -0.741 174.291 174.900 0.219 0.000 1.340 193 G CA -0.795 44.374 45.100 0.115 0.000 0.915 193 G HN -0.051 nan 8.290 nan 0.000 0.645 194 D N -0.041 120.457 120.400 0.164 0.000 2.347 194 D HA 0.079 4.719 4.640 0.000 0.000 0.213 194 D C 0.685 177.058 176.300 0.121 0.000 0.985 194 D CA 0.749 54.832 54.000 0.139 0.000 0.879 194 D CB 0.231 41.032 40.800 0.002 0.000 0.919 194 D HN 0.420 nan 8.370 nan 0.000 0.526 195 D N -0.019 120.461 120.400 0.134 0.000 2.348 195 D HA 0.255 4.895 4.640 0.000 0.000 0.249 195 D C 0.378 176.788 176.300 0.183 0.000 1.110 195 D CA -0.351 53.714 54.000 0.107 0.000 0.967 195 D CB 2.124 42.983 40.800 0.097 0.000 1.139 195 D HN -0.133 nan 8.370 nan 0.000 0.466 196 V N -1.320 118.675 119.914 0.136 0.000 2.925 196 V HA 0.612 4.732 4.120 0.000 0.000 0.311 196 V C -1.649 174.575 176.094 0.217 0.000 1.104 196 V CA -0.805 61.664 62.300 0.283 0.000 0.954 196 V CB 1.565 33.553 31.823 0.276 0.000 1.022 196 V HN 0.373 nan 8.190 nan 0.000 0.427 197 Y N 3.112 123.622 120.300 0.350 0.000 2.361 197 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 197 Y C -0.464 175.684 175.900 0.414 0.000 0.965 197 Y CA -0.920 57.396 58.100 0.361 0.000 1.091 197 Y CB 2.148 40.715 38.460 0.179 0.000 1.182 197 Y HN 0.834 nan 8.280 nan 0.000 0.450 198 F N 4.196 124.296 119.950 0.250 0.000 2.444 198 F HA 0.490 5.017 4.527 0.000 0.000 0.360 198 F C -0.371 175.418 175.800 -0.019 0.000 1.106 198 F CA -0.604 57.282 58.000 -0.189 0.000 1.170 198 F CB 0.387 39.272 39.000 -0.192 0.000 1.113 198 F HN 0.179 nan 8.300 nan 0.000 0.521 199 V N 6.250 126.001 119.914 -0.271 0.000 2.488 199 V HA 0.488 4.608 4.120 0.000 0.000 0.277 199 V C 0.246 176.339 176.094 -0.002 0.000 1.046 199 V CA -0.187 62.028 62.300 -0.141 0.000 0.986 199 V CB 0.841 32.419 31.823 -0.409 0.000 0.989 199 V HN 0.887 nan 8.190 nan 0.000 0.475 200 A N 4.257 127.196 122.820 0.198 0.000 3.082 200 A HA 0.549 4.869 4.320 0.000 0.000 0.328 200 A C -0.615 177.093 177.584 0.207 0.000 1.089 200 A CA -0.443 51.764 52.037 0.283 0.000 0.802 200 A CB 0.214 19.407 19.000 0.322 0.000 1.138 200 A HN 0.736 nan 8.150 nan 0.000 0.474 201 D N 0.695 121.178 120.400 0.139 0.000 2.780 201 D HA 0.206 4.846 4.640 0.000 0.000 0.242 201 D C 0.300 176.647 176.300 0.077 0.000 1.135 201 D CA -0.364 53.691 54.000 0.091 0.000 0.859 201 D CB 1.673 42.495 40.800 0.036 0.000 1.530 201 D HN 0.197 nan 8.370 nan 0.000 0.493 202 Q N 1.929 121.764 119.800 0.060 0.000 2.234 202 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 202 Q C 1.548 177.548 176.000 0.000 0.000 0.980 202 Q CA 1.171 56.989 55.803 0.026 0.000 0.869 202 Q CB 0.022 28.768 28.738 0.013 0.000 0.912 202 Q HN 0.492 nan 8.270 nan 0.000 0.436 203 R N -0.364 120.139 120.500 0.005 0.000 2.236 203 R HA 0.122 4.462 4.340 0.000 0.000 0.208 203 R C 0.692 177.003 176.300 0.018 0.000 1.036 203 R CA 0.611 56.705 56.100 -0.009 0.000 1.001 203 R CB 0.035 30.331 30.300 -0.007 0.000 0.896 203 R HN 0.263 nan 8.270 nan 0.000 0.464 204 G N -0.071 108.758 108.800 0.049 0.000 2.722 204 G HA2 -0.320 3.640 3.960 0.000 0.000 0.686 204 G HA3 -0.320 3.640 3.960 0.000 0.000 0.686 204 G C -0.037 174.976 174.900 0.187 0.000 1.282 204 G CA -0.257 44.902 45.100 0.099 0.000 0.817 204 G HN 0.365 nan 8.290 nan 0.000 0.605 205 Y N 0.652 120.986 120.300 0.057 0.000 2.315 205 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 205 Y C 2.825 178.796 175.900 0.119 0.000 1.154 205 Y CA 1.935 60.079 58.100 0.073 0.000 1.229 205 Y CB 0.179 38.679 38.460 0.067 0.000 0.980 205 Y HN 0.834 nan 8.280 nan 0.000 0.540 206 E N 0.178 120.545 120.200 0.280 0.000 2.331 206 E HA -0.222 4.128 4.350 0.000 0.000 0.199 206 E C 2.033 178.846 176.600 0.354 0.000 1.008 206 E CA 0.800 57.362 56.400 0.269 0.000 0.843 206 E CB -0.379 29.526 29.700 0.342 0.000 0.761 206 E HN 0.477 nan 8.360 nan 0.000 0.507 207 A N 1.652 124.648 122.820 0.293 0.000 1.986 207 A HA -0.150 4.170 4.320 0.000 0.000 0.220 207 A C 2.465 180.223 177.584 0.291 0.000 1.171 207 A CA 1.555 53.755 52.037 0.270 0.000 0.640 207 A CB -0.754 18.331 19.000 0.142 0.000 0.811 207 A HN 0.221 nan 8.150 nan 0.000 0.451 208 V N -0.557 119.509 119.914 0.253 0.000 2.343 208 V HA -0.235 3.885 4.120 0.000 0.000 0.247 208 V C 2.539 178.783 176.094 0.250 0.000 1.051 208 V CA 2.009 64.447 62.300 0.229 0.000 1.036 208 V CB -0.732 31.205 31.823 0.191 0.000 0.654 208 V HN 0.408 nan 8.190 nan 0.000 0.451 209 V N -1.349 118.683 119.914 0.197 0.000 2.307 209 V HA -0.246 3.874 4.120 0.000 0.000 0.245 209 V C 2.182 178.322 176.094 0.078 0.000 1.045 209 V CA 1.904 64.271 62.300 0.112 0.000 1.024 209 V CB -0.809 31.030 31.823 0.026 0.000 0.651 209 V HN 0.496 nan 8.190 nan 0.000 0.449 210 Y N -0.940 119.437 120.300 0.129 0.000 2.207 210 Y HA -0.287 4.263 4.550 0.000 0.000 0.287 210 Y C 2.439 178.401 175.900 0.103 0.000 1.156 210 Y CA 2.291 60.449 58.100 0.095 0.000 1.182 210 Y CB -0.605 37.912 38.460 0.095 0.000 0.979 210 Y HN 0.349 nan 8.280 nan 0.000 0.521 211 Y N 0.174 120.587 120.300 0.188 0.000 2.145 211 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 211 Y C 1.950 177.913 175.900 0.106 0.000 1.145 211 Y CA 1.474 59.645 58.100 0.118 0.000 1.148 211 Y CB -0.647 37.865 38.460 0.087 0.000 0.981 211 Y HN 0.027 nan 8.280 nan 0.000 0.507 212 L N -0.108 121.109 121.223 -0.010 0.000 2.046 212 L HA -0.206 4.134 4.340 0.000 0.000 0.208 212 L C 2.827 179.701 176.870 0.005 0.000 1.077 212 L CA 1.182 55.990 54.840 -0.053 0.000 0.747 212 L CB -1.105 41.059 42.059 0.175 0.000 0.896 212 L HN 0.337 nan 8.230 nan 0.000 0.432 213 A N 0.497 123.298 122.820 -0.032 0.000 1.908 213 A HA -0.155 4.165 4.320 0.000 0.000 0.218 213 A C 2.378 179.728 177.584 -0.389 0.000 1.181 213 A CA 1.796 53.690 52.037 -0.238 0.000 0.627 213 A CB -1.292 17.577 19.000 -0.219 0.000 0.818 213 A HN 0.454 nan 8.150 nan 0.000 0.445 214 G N -1.410 107.267 108.800 -0.205 0.000 2.509 214 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 214 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 214 G C 1.333 176.127 174.900 -0.176 0.000 1.124 214 G CA 0.682 45.680 45.100 -0.170 0.000 0.776 214 G HN 0.486 nan 8.290 nan 0.000 0.547 215 Q N -0.543 119.151 119.800 -0.177 0.000 2.488 215 Q HA -0.009 4.331 4.340 0.000 0.000 0.211 215 Q C 1.298 177.360 176.000 0.103 0.000 0.967 215 Q CA 0.832 56.594 55.803 -0.068 0.000 0.926 215 Q CB -0.055 28.636 28.738 -0.079 0.000 0.992 215 Q HN 0.986 nan 8.270 nan 0.000 0.506 216 Y N -4.128 116.119 120.300 -0.088 0.000 2.617 216 Y HA 0.382 4.932 4.550 0.000 0.000 0.280 216 Y C 0.161 176.032 175.900 -0.048 0.000 1.005 216 Y CA -0.515 57.548 58.100 -0.061 0.000 1.194 216 Y CB 0.273 38.697 38.460 -0.060 0.000 1.405 216 Y HN -0.206 nan 8.280 nan 0.000 0.580 217 L N 2.799 123.697 121.223 -0.541 0.000 2.344 217 L HA 0.470 4.810 4.340 0.000 0.000 0.272 217 L C -0.120 176.639 176.870 -0.184 0.000 1.035 217 L CA -1.137 53.482 54.840 -0.370 0.000 0.807 217 L CB 1.664 43.436 42.059 -0.479 0.000 1.237 217 L HN -0.007 nan 8.230 nan 0.000 0.442 218 K N 1.344 121.678 120.400 -0.110 0.000 2.401 218 K HA 0.260 4.580 4.320 0.000 0.000 0.278 218 K C -0.137 176.431 176.600 -0.053 0.000 1.018 218 K CA -0.070 56.179 56.287 -0.063 0.000 0.981 218 K CB 0.759 33.235 32.500 -0.040 0.000 0.933 218 K HN 0.691 nan 8.250 nan 0.000 0.477 219 T N -1.261 113.273 114.554 -0.033 0.000 2.906 219 T HA 0.137 4.487 4.350 0.000 0.000 0.295 219 T C -0.625 174.071 174.700 -0.005 0.000 1.061 219 T CA -1.144 60.947 62.100 -0.015 0.000 1.000 219 T CB 1.672 70.536 68.868 -0.007 0.000 1.103 219 T HN 0.451 nan 8.240 nan 0.000 0.486 220 D N 0.967 121.367 120.400 0.001 0.000 2.450 220 D HA 0.129 4.769 4.640 0.000 0.000 0.247 220 D C 0.690 176.991 176.300 0.002 0.000 1.162 220 D CA -0.041 53.960 54.000 0.002 0.000 0.879 220 D CB 0.634 41.437 40.800 0.004 0.000 1.163 220 D HN 0.450 nan 8.370 nan 0.000 0.472 221 D N 3.189 123.590 120.400 0.001 0.000 2.149 221 D HA -0.179 4.461 4.640 0.000 0.000 0.198 221 D C 1.501 177.802 176.300 0.002 0.000 0.990 221 D CA 1.098 55.100 54.000 0.002 0.000 0.839 221 D CB 0.099 40.900 40.800 0.002 0.000 0.948 221 D HN 0.532 nan 8.370 nan 0.000 0.460 222 K N 0.264 120.665 120.400 0.001 0.000 2.168 222 K HA -0.019 4.301 4.320 0.000 0.000 0.201 222 K C 2.047 178.646 176.600 -0.002 0.000 1.049 222 K CA 0.962 57.249 56.287 -0.000 0.000 0.974 222 K CB 0.244 32.743 32.500 -0.001 0.000 0.792 222 K HN 0.116 nan 8.250 nan 0.000 0.463 223 S N -1.039 114.660 115.700 -0.001 0.000 2.458 223 S HA 0.141 4.611 4.470 0.000 0.000 0.223 223 S C 1.480 176.078 174.600 -0.004 0.000 1.019 223 S CA 0.524 58.722 58.200 -0.005 0.000 0.937 223 S CB 0.227 63.426 63.200 -0.002 0.000 0.788 223 S HN 0.519 nan 8.310 nan 0.000 0.511 224 G N 1.561 110.363 108.800 0.003 0.000 2.148 224 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 224 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 224 G C -0.015 174.896 174.900 0.017 0.000 0.981 224 G CA 0.331 45.436 45.100 0.009 0.000 0.670 224 G HN 0.582 nan 8.290 nan 0.000 0.528 225 K N -0.239 120.171 120.400 0.016 0.000 2.319 225 K HA 0.445 4.765 4.320 0.000 0.000 0.265 225 K C 0.854 177.476 176.600 0.037 0.000 1.000 225 K CA -0.336 55.972 56.287 0.035 0.000 0.943 225 K CB 0.912 33.429 32.500 0.029 0.000 0.950 225 K HN 0.275 nan 8.250 nan 0.000 0.485 226 I N 2.016 122.621 120.570 0.058 0.000 2.529 226 I HA -0.067 4.103 4.170 0.000 0.000 0.284 226 I C 1.081 177.200 176.117 0.003 0.000 1.082 226 I CA 0.019 61.328 61.300 0.015 0.000 1.406 226 I CB 0.958 38.959 38.000 0.002 0.000 1.405 226 I HN 0.440 nan 8.210 nan 0.000 0.548 227 V N 0.305 120.209 119.914 -0.016 0.000 3.337 227 V HA 0.237 4.357 4.120 0.000 0.000 0.307 227 V C 0.353 176.432 176.094 -0.024 0.000 1.505 227 V CA -0.445 61.847 62.300 -0.013 0.000 1.072 227 V CB 0.142 31.962 31.823 -0.006 0.000 0.929 227 V HN 0.686 nan 8.190 nan 0.000 0.455 228 D N 3.962 124.336 120.400 -0.043 0.000 2.450 228 D HA 0.143 4.783 4.640 0.000 0.000 0.247 228 D C -1.091 175.183 176.300 -0.042 0.000 1.162 228 D CA -1.157 52.814 54.000 -0.049 0.000 0.879 228 D CB 2.124 42.876 40.800 -0.081 0.000 1.163 228 D HN 0.252 nan 8.370 nan 0.000 0.472 229 P HA -0.052 nan 4.420 nan 0.000 0.234 229 P C 0.861 178.136 177.300 -0.041 0.000 1.167 229 P CA 0.452 63.536 63.100 -0.027 0.000 0.763 229 P CB 0.311 32.004 31.700 -0.013 0.000 0.835 230 R N -0.880 119.592 120.500 -0.047 0.000 2.280 230 R HA 0.068 4.408 4.340 0.000 0.000 0.207 230 R C 0.685 176.938 176.300 -0.079 0.000 1.043 230 R CA 0.076 56.142 56.100 -0.056 0.000 1.006 230 R CB -0.281 29.999 30.300 -0.033 0.000 0.885 230 R HN 0.177 nan 8.270 nan 0.000 0.467 231 L N 1.348 122.523 121.223 -0.080 0.000 2.287 231 L HA 0.238 4.578 4.340 0.000 0.000 0.287 231 L C -1.114 175.707 176.870 -0.082 0.000 1.022 231 L CA -0.171 54.615 54.840 -0.090 0.000 0.814 231 L CB 1.595 43.598 42.059 -0.094 0.000 1.217 231 L HN -0.119 nan 8.230 nan 0.000 0.420 232 Q N 6.086 125.827 119.800 -0.099 0.000 2.339 232 Q HA 0.459 4.799 4.340 0.000 0.000 0.268 232 Q C -0.898 175.053 176.000 -0.082 0.000 1.027 232 Q CA -0.394 55.361 55.803 -0.080 0.000 0.759 232 Q CB 2.283 30.962 28.738 -0.098 0.000 1.244 232 Q HN 0.710 nan 8.270 nan 0.000 0.464 233 L N 1.526 122.713 121.223 -0.060 0.000 2.469 233 L HA 0.345 4.685 4.340 0.000 0.000 0.253 233 L C 0.762 177.592 176.870 -0.067 0.000 1.143 233 L CA -0.683 54.112 54.840 -0.074 0.000 0.804 233 L CB 0.344 42.379 42.059 -0.040 0.000 1.214 233 L HN 0.668 nan 8.230 nan 0.000 0.476 234 N N 0.280 118.924 118.700 -0.094 0.000 2.735 234 N HA -0.156 4.584 4.740 0.000 0.000 0.248 234 N C -0.847 174.626 175.510 -0.063 0.000 1.083 234 N CA 0.880 53.886 53.050 -0.074 0.000 0.703 234 N CB -0.902 37.572 38.487 -0.021 0.000 1.005 234 N HN 0.465 nan 8.380 nan 0.000 0.550 235 K N 0.796 121.138 120.400 -0.098 0.000 2.521 235 K HA 0.370 4.691 4.320 0.000 0.000 0.248 235 K C -0.364 176.177 176.600 -0.099 0.000 0.978 235 K CA -0.481 55.773 56.287 -0.056 0.000 0.947 235 K CB 1.852 34.328 32.500 -0.041 0.000 1.165 235 K HN -0.116 nan 8.250 nan 0.000 0.445 236 V N 3.762 123.632 119.914 -0.073 0.000 2.368 236 V HA 0.120 4.240 4.120 0.000 0.000 0.266 236 V C 0.518 176.595 176.094 -0.028 0.000 1.045 236 V CA -0.831 61.423 62.300 -0.076 0.000 0.899 236 V CB 1.289 33.126 31.823 0.023 0.000 1.006 236 V HN 0.322 nan 8.190 nan 0.000 0.470 237 V N 7.592 127.476 119.914 -0.050 0.000 2.521 237 V HA 0.143 4.263 4.120 0.000 0.000 0.286 237 V C 1.337 177.402 176.094 -0.049 0.000 1.034 237 V CA 0.234 62.509 62.300 -0.042 0.000 1.045 237 V CB 0.811 32.593 31.823 -0.069 0.000 0.974 237 V HN 1.034 nan 8.190 nan 0.000 0.480 238 R N 3.274 123.745 120.500 -0.049 0.000 2.373 238 R HA 0.404 4.744 4.340 0.000 0.000 0.221 238 R C 0.432 176.670 176.300 -0.104 0.000 0.893 238 R CA -0.157 55.908 56.100 -0.057 0.000 1.049 238 R CB 0.846 31.129 30.300 -0.028 0.000 1.119 238 R HN 0.661 nan 8.270 nan 0.000 0.535 239 E N 0.908 121.036 120.200 -0.120 0.000 2.335 239 E HA 0.374 4.724 4.350 0.000 0.000 0.280 239 E C -1.583 174.922 176.600 -0.157 0.000 0.918 239 E CA -0.752 55.557 56.400 -0.150 0.000 0.765 239 E CB 1.968 31.619 29.700 -0.082 0.000 1.218 239 E HN 0.186 nan 8.360 nan 0.000 0.425 240 I N 4.096 124.535 120.570 -0.218 0.000 2.439 240 I HA 0.342 4.512 4.170 0.000 0.000 0.285 240 I C -0.660 175.508 176.117 0.085 0.000 1.021 240 I CA -0.731 60.509 61.300 -0.100 0.000 1.091 240 I CB 1.649 39.517 38.000 -0.219 0.000 1.242 240 I HN 0.290 nan 8.210 nan 0.000 0.439 241 K N 7.061 127.517 120.400 0.094 0.000 2.182 241 K HA 0.591 4.912 4.320 0.000 0.000 0.262 241 K C -1.393 175.305 176.600 0.164 0.000 0.957 241 K CA -0.714 55.621 56.287 0.079 0.000 0.842 241 K CB 1.904 34.399 32.500 -0.009 0.000 1.099 241 K HN 0.482 nan 8.250 nan 0.000 0.438 242 Y N -1.463 118.854 120.300 0.028 0.000 2.524 242 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 242 Y C -0.457 175.450 175.900 0.011 0.000 1.005 242 Y CA -1.068 57.043 58.100 0.019 0.000 1.025 242 Y CB 1.802 40.282 38.460 0.034 0.000 1.275 242 Y HN 0.639 nan 8.280 nan 0.000 0.460 243 S N 0.420 116.166 115.700 0.077 0.000 2.705 243 S HA 0.574 5.045 4.470 0.000 0.000 0.280 243 S C -2.736 171.898 174.600 0.057 0.000 1.174 243 S CA -1.629 56.577 58.200 0.009 0.000 0.823 243 S CB 1.824 65.006 63.200 -0.029 0.000 1.162 243 S HN 0.399 nan 8.310 nan 0.000 0.487 244 P HA 0.101 nan 4.420 nan 0.000 0.218 244 P C 1.371 178.681 177.300 0.017 0.000 1.148 244 P CA 1.601 64.725 63.100 0.040 0.000 0.822 244 P CB -0.298 31.418 31.700 0.027 0.000 0.784 245 G N -2.092 106.708 108.800 -0.000 0.000 2.744 245 G HA2 0.398 4.358 3.960 0.000 0.000 0.211 245 G HA3 0.398 4.358 3.960 0.000 0.000 0.211 245 G C 0.642 175.511 174.900 -0.051 0.000 1.146 245 G CA 0.624 45.711 45.100 -0.022 0.000 0.787 245 G HN 0.534 nan 8.290 nan 0.000 0.534 246 G N -1.490 107.288 108.800 -0.038 0.000 2.335 246 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 246 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 246 G C -1.634 173.265 174.900 -0.001 0.000 1.261 246 G CA 0.232 45.292 45.100 -0.067 0.000 0.871 246 G HN 1.119 nan 8.290 nan 0.000 0.491 247 V N -3.131 116.783 119.914 0.001 0.000 3.114 247 V HA 0.978 5.098 4.120 0.000 0.000 0.308 247 V C -0.666 175.451 176.094 0.038 0.000 1.168 247 V CA -0.477 61.855 62.300 0.055 0.000 1.015 247 V CB 1.620 33.493 31.823 0.083 0.000 1.050 247 V HN 1.143 nan 8.190 nan 0.000 0.433 248 T N 2.283 116.865 114.554 0.047 0.000 2.886 248 T HA 0.727 5.077 4.350 0.000 0.000 0.292 248 T C -0.937 173.787 174.700 0.039 0.000 1.012 248 T CA -0.432 61.689 62.100 0.034 0.000 0.982 248 T CB 1.684 70.557 68.868 0.009 0.000 1.018 248 T HN 0.852 nan 8.240 nan 0.000 0.451 249 V N 3.973 123.924 119.914 0.061 0.000 2.487 249 V HA 0.512 4.632 4.120 0.000 0.000 0.298 249 V C -0.406 175.732 176.094 0.073 0.000 1.028 249 V CA -0.907 61.431 62.300 0.063 0.000 0.860 249 V CB 1.842 33.719 31.823 0.089 0.000 0.991 249 V HN 0.727 nan 8.190 nan 0.000 0.427 250 K N 2.655 123.065 120.400 0.016 0.000 2.270 250 K HA 0.717 5.037 4.320 0.000 0.000 0.255 250 K C -0.153 176.451 176.600 0.007 0.000 0.936 250 K CA -0.637 55.644 56.287 -0.010 0.000 0.809 250 K CB 2.405 34.881 32.500 -0.040 0.000 1.131 250 K HN 0.825 nan 8.250 nan 0.000 0.427 251 T N -1.875 112.689 114.554 0.017 0.000 2.937 251 T HA 0.228 4.578 4.350 0.000 0.000 0.283 251 T C 1.005 175.706 174.700 0.002 0.000 1.012 251 T CA -0.823 61.293 62.100 0.026 0.000 0.997 251 T CB 1.304 70.216 68.868 0.072 0.000 1.136 251 T HN 0.539 nan 8.240 nan 0.000 0.551 252 E N 0.567 120.772 120.200 0.009 0.000 2.153 252 E HA -0.134 4.216 4.350 0.000 0.000 0.194 252 E C 0.831 177.432 176.600 0.002 0.000 0.988 252 E CA 1.354 57.759 56.400 0.008 0.000 0.811 252 E CB -0.102 29.614 29.700 0.027 0.000 0.746 252 E HN 0.794 nan 8.360 nan 0.000 0.466 253 D N -0.201 120.201 120.400 0.004 0.000 2.352 253 D HA -0.037 4.603 4.640 0.000 0.000 0.236 253 D C -0.110 176.177 176.300 -0.021 0.000 1.148 253 D CA -0.104 53.895 54.000 -0.003 0.000 0.844 253 D CB -0.305 40.499 40.800 0.006 0.000 0.933 253 D HN -0.010 nan 8.370 nan 0.000 0.507 254 N N -0.850 117.831 118.700 -0.031 0.000 2.878 254 N HA -0.160 4.580 4.740 0.000 0.000 0.247 254 N C -0.679 174.768 175.510 -0.104 0.000 1.021 254 N CA 0.800 53.817 53.050 -0.057 0.000 0.873 254 N CB -1.844 36.614 38.487 -0.049 0.000 1.128 254 N HN 0.227 nan 8.380 nan 0.000 0.571 255 S N 0.405 116.031 115.700 -0.123 0.000 2.585 255 S HA 0.527 4.997 4.470 0.000 0.000 0.273 255 S C 0.598 174.947 174.600 -0.418 0.000 1.339 255 S CA -0.385 57.636 58.200 -0.299 0.000 1.028 255 S CB 2.475 65.504 63.200 -0.285 0.000 0.906 255 S HN 0.129 nan 8.310 nan 0.000 0.528 256 V N 2.490 122.024 119.914 -0.633 0.000 2.686 256 V HA 0.501 4.621 4.120 0.000 0.000 0.306 256 V C -1.506 174.217 176.094 -0.618 0.000 1.065 256 V CA -0.676 61.361 62.300 -0.440 0.000 0.894 256 V CB 1.213 32.901 31.823 -0.225 0.000 1.004 256 V HN 0.884 nan 8.190 nan 0.000 0.424 257 Y N 1.038 121.322 120.300 -0.027 0.000 2.576 257 Y HA 0.758 5.308 4.550 0.000 0.000 0.346 257 Y C 0.372 176.258 175.900 -0.023 0.000 1.018 257 Y CA -0.757 57.329 58.100 -0.024 0.000 1.050 257 Y CB 2.589 41.034 38.460 -0.025 0.000 1.280 257 Y HN 0.541 nan 8.280 nan 0.000 0.474 258 S N 0.589 116.375 115.700 0.143 0.000 2.599 258 S HA 0.959 5.429 4.470 0.000 0.000 0.294 258 S C -1.012 173.617 174.600 0.048 0.000 1.094 258 S CA -0.661 57.578 58.200 0.065 0.000 0.931 258 S CB 2.030 65.247 63.200 0.028 0.000 1.093 258 S HN 0.866 nan 8.310 nan 0.000 0.488 259 A N 0.624 123.452 122.820 0.013 0.000 2.564 259 A HA 0.620 4.940 4.320 0.000 0.000 0.291 259 A C -0.590 176.945 177.584 -0.081 0.000 1.102 259 A CA -0.571 51.459 52.037 -0.012 0.000 0.660 259 A CB 0.298 19.305 19.000 0.011 0.000 1.283 259 A HN 0.643 nan 8.150 nan 0.000 0.430 260 D N -1.017 119.294 120.400 -0.148 0.000 2.213 260 D HA 0.165 4.805 4.640 0.000 0.000 0.205 260 D C -0.516 175.347 176.300 -0.727 0.000 0.961 260 D CA 1.944 55.675 54.000 -0.449 0.000 0.853 260 D CB 0.156 40.631 40.800 -0.541 0.000 0.967 260 D HN 0.466 nan 8.370 nan 0.000 0.496 261 Y N -1.234 119.087 120.300 0.036 0.000 2.625 261 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 261 Y C -0.526 175.390 175.900 0.027 0.000 1.123 261 Y CA -1.154 56.984 58.100 0.063 0.000 1.046 261 Y CB 2.188 40.683 38.460 0.058 0.000 1.299 261 Y HN -0.373 nan 8.280 nan 0.000 0.464 262 V N 2.714 122.754 119.914 0.210 0.000 2.876 262 V HA 0.742 4.862 4.120 0.000 0.000 0.312 262 V C -1.583 174.536 176.094 0.041 0.000 1.085 262 V CA -0.806 61.536 62.300 0.071 0.000 0.945 262 V CB 1.993 33.826 31.823 0.016 0.000 1.017 262 V HN 0.771 nan 8.190 nan 0.000 0.428 263 M N 6.850 126.434 119.600 -0.026 0.000 2.134 263 M HA 0.625 5.105 4.480 0.000 0.000 0.310 263 M C -1.599 174.647 176.300 -0.091 0.000 0.966 263 M CA -0.180 55.081 55.300 -0.066 0.000 0.922 263 M CB 1.468 34.023 32.600 -0.075 0.000 1.537 263 M HN 0.380 nan 8.290 nan 0.000 0.424 264 V N 4.625 124.445 119.914 -0.156 0.000 2.364 264 V HA 0.417 4.537 4.120 0.000 0.000 0.272 264 V C 0.592 176.716 176.094 0.051 0.000 1.036 264 V CA 0.098 62.360 62.300 -0.063 0.000 0.880 264 V CB 0.791 32.566 31.823 -0.081 0.000 0.991 264 V HN 1.005 nan 8.190 nan 0.000 0.460 265 S N 3.246 118.981 115.700 0.058 0.000 2.578 265 S HA 0.391 4.861 4.470 0.000 0.000 0.231 265 S C 0.769 175.456 174.600 0.146 0.000 0.994 265 S CA 0.234 58.493 58.200 0.097 0.000 0.956 265 S CB 0.360 63.587 63.200 0.044 0.000 0.870 265 S HN 0.928 nan 8.310 nan 0.000 0.494 266 A N 2.522 125.418 122.820 0.127 0.000 2.466 266 A HA 0.556 4.877 4.320 0.000 0.000 0.238 266 A C 0.885 178.538 177.584 0.115 0.000 1.074 266 A CA 0.146 52.237 52.037 0.089 0.000 0.774 266 A CB -0.129 18.905 19.000 0.058 0.000 1.015 266 A HN 1.003 nan 8.150 nan 0.000 0.498 267 S N 1.164 116.901 115.700 0.062 0.000 2.587 267 S HA 0.113 4.583 4.470 0.000 0.000 0.260 267 S C 1.101 175.528 174.600 -0.289 0.000 1.353 267 S CA 0.239 58.424 58.200 -0.025 0.000 0.995 267 S CB 0.236 63.480 63.200 0.073 0.000 0.912 267 S HN 1.390 nan 8.310 nan 0.000 0.568 268 L N 2.263 123.123 121.223 -0.605 0.000 2.079 268 L HA 0.128 4.468 4.340 0.000 0.000 0.210 268 L C 2.342 179.071 176.870 -0.235 0.000 1.081 268 L CA 2.482 56.970 54.840 -0.587 0.000 0.752 268 L CB -1.488 40.322 42.059 -0.414 0.000 0.896 268 L HN 0.959 nan 8.230 nan 0.000 0.433 269 G N -1.206 107.537 108.800 -0.094 0.000 2.422 269 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 269 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 269 G C 1.518 176.419 174.900 0.001 0.000 1.146 269 G CA 0.948 46.051 45.100 0.006 0.000 0.769 269 G HN 0.339 nan 8.290 nan 0.000 0.547 270 V N 0.911 120.817 119.914 -0.013 0.000 2.358 270 V HA -0.100 4.020 4.120 0.000 0.000 0.246 270 V C 2.897 178.989 176.094 -0.003 0.000 1.047 270 V CA 1.337 63.638 62.300 0.002 0.000 1.035 270 V CB -0.352 31.474 31.823 0.005 0.000 0.658 270 V HN 0.354 nan 8.190 nan 0.000 0.452 271 L N -0.539 120.652 121.223 -0.052 0.000 2.131 271 L HA -0.228 4.112 4.340 0.000 0.000 0.210 271 L C 2.504 179.288 176.870 -0.143 0.000 1.092 271 L CA 1.520 56.322 54.840 -0.062 0.000 0.759 271 L CB -0.541 41.418 42.059 -0.165 0.000 0.903 271 L HN 0.390 nan 8.230 nan 0.000 0.435 272 Q N -0.705 118.981 119.800 -0.190 0.000 2.472 272 Q HA -0.076 4.264 4.340 0.000 0.000 0.208 272 Q C 1.992 178.074 176.000 0.136 0.000 0.958 272 Q CA 1.195 56.859 55.803 -0.230 0.000 0.932 272 Q CB 0.144 28.793 28.738 -0.148 0.000 1.007 272 Q HN 0.547 nan 8.270 nan 0.000 0.508 273 S N -1.018 114.732 115.700 0.084 0.000 2.540 273 S HA 0.043 4.513 4.470 0.000 0.000 0.218 273 S C 0.072 174.728 174.600 0.093 0.000 0.977 273 S CA -0.098 58.163 58.200 0.101 0.000 0.918 273 S CB 0.424 63.651 63.200 0.045 0.000 0.806 273 S HN 0.174 nan 8.310 nan 0.000 0.496 274 D N 0.176 120.642 120.400 0.110 0.000 2.945 274 D HA -0.131 4.509 4.640 0.000 0.000 0.225 274 D C 0.490 176.824 176.300 0.056 0.000 1.158 274 D CA 0.785 54.846 54.000 0.103 0.000 0.805 274 D CB -1.653 39.207 40.800 0.100 0.000 1.098 274 D HN 0.494 nan 8.370 nan 0.000 0.426 275 L N -0.101 121.146 121.223 0.041 0.000 2.093 275 L HA 0.092 4.432 4.340 0.000 0.000 0.208 275 L C 0.855 177.722 176.870 -0.005 0.000 1.085 275 L CA 1.548 56.398 54.840 0.016 0.000 0.755 275 L CB 0.097 42.170 42.059 0.023 0.000 0.904 275 L HN 0.193 nan 8.230 nan 0.000 0.435 276 I N 0.789 121.350 120.570 -0.016 0.000 2.336 276 I HA 0.201 4.371 4.170 0.000 0.000 0.292 276 I C -0.018 175.991 176.117 -0.179 0.000 0.991 276 I CA -0.277 60.934 61.300 -0.148 0.000 1.227 276 I CB 1.262 39.106 38.000 -0.261 0.000 1.366 276 I HN 0.196 nan 8.210 nan 0.000 0.466 277 Q N 6.139 125.825 119.800 -0.189 0.000 2.256 277 Q HA 0.411 4.752 4.340 0.000 0.000 0.254 277 Q C -1.623 174.253 176.000 -0.207 0.000 0.916 277 Q CA -0.453 55.296 55.803 -0.090 0.000 0.932 277 Q CB 1.039 29.753 28.738 -0.040 0.000 1.207 277 Q HN 0.449 nan 8.270 nan 0.000 0.426 278 F N 2.835 122.831 119.950 0.076 0.000 2.421 278 F HA 0.444 4.971 4.527 0.000 0.000 0.337 278 F C 0.144 176.015 175.800 0.118 0.000 1.105 278 F CA -0.550 57.538 58.000 0.147 0.000 1.049 278 F CB 1.612 40.720 39.000 0.181 0.000 1.139 278 F HN 0.383 nan 8.300 nan 0.000 0.479 279 K N 5.606 126.153 120.400 0.244 0.000 2.613 279 K HA 0.389 4.709 4.320 0.000 0.000 0.248 279 K C -2.917 173.507 176.600 -0.294 0.000 0.959 279 K CA -2.077 54.218 56.287 0.012 0.000 0.855 279 K CB 1.824 34.315 32.500 -0.015 0.000 1.143 279 K HN 0.187 nan 8.250 nan 0.000 0.437 280 P HA 0.038 nan 4.420 nan 0.000 0.272 280 P C -0.850 176.501 177.300 0.085 0.000 1.240 280 P CA -0.277 62.739 63.100 -0.140 0.000 0.791 280 P CB 0.726 32.326 31.700 -0.166 0.000 0.978 281 K N 0.597 121.047 120.400 0.084 0.000 2.469 281 K HA 0.091 4.411 4.320 0.000 0.000 0.274 281 K C 0.482 177.132 176.600 0.082 0.000 0.983 281 K CA -0.119 56.237 56.287 0.114 0.000 0.974 281 K CB -0.118 32.411 32.500 0.049 0.000 0.913 281 K HN 0.387 nan 8.250 nan 0.000 0.493 282 L N 4.032 125.247 121.223 -0.013 0.000 2.483 282 L HA 0.101 4.441 4.340 0.000 0.000 0.275 282 L C -1.707 175.010 176.870 -0.255 0.000 1.220 282 L CA -1.753 52.961 54.840 -0.210 0.000 0.833 282 L CB -0.116 41.678 42.059 -0.443 0.000 1.102 282 L HN 0.474 nan 8.230 nan 0.000 0.490 283 P HA 0.056 nan 4.420 nan 0.000 0.272 283 P C 0.467 177.464 177.300 -0.506 0.000 1.223 283 P CA -0.259 62.578 63.100 -0.437 0.000 0.784 283 P CB 0.560 31.829 31.700 -0.718 0.000 0.923 284 T N 0.718 115.128 114.554 -0.239 0.000 2.699 284 T HA -0.146 4.204 4.350 0.000 0.000 0.268 284 T C 1.546 176.176 174.700 -0.116 0.000 1.036 284 T CA 1.587 63.614 62.100 -0.123 0.000 1.147 284 T CB -0.524 68.346 68.868 0.002 0.000 0.862 284 T HN 0.626 nan 8.240 nan 0.000 0.446 285 W N 2.313 123.595 121.300 -0.029 0.000 2.374 285 W HA -0.029 4.632 4.660 0.000 0.000 0.288 285 W C 1.932 178.388 176.519 -0.105 0.000 1.218 285 W CA 1.100 58.417 57.345 -0.047 0.000 1.245 285 W CB -0.827 28.611 29.460 -0.037 0.000 1.126 285 W HN 0.176 nan 8.180 nan 0.000 0.545 286 K N 1.789 121.657 120.400 -0.887 0.000 2.031 286 K HA -0.097 4.223 4.320 0.000 0.000 0.205 286 K C 1.974 178.303 176.600 -0.452 0.000 1.049 286 K CA 2.289 58.064 56.287 -0.853 0.000 0.939 286 K CB -0.839 30.845 32.500 -1.359 0.000 0.717 286 K HN 0.012 nan 8.250 nan 0.000 0.438 287 V N 1.529 121.223 119.914 -0.366 0.000 2.287 287 V HA -0.257 3.863 4.120 0.000 0.000 0.248 287 V C 2.465 178.555 176.094 -0.007 0.000 1.053 287 V CA 2.233 64.442 62.300 -0.151 0.000 1.027 287 V CB -0.517 31.276 31.823 -0.050 0.000 0.646 287 V HN 0.335 nan 8.190 nan 0.000 0.447 288 R N -0.139 120.363 120.500 0.003 0.000 2.096 288 R HA -0.122 4.218 4.340 0.000 0.000 0.235 288 R C 2.401 178.725 176.300 0.040 0.000 1.127 288 R CA 1.425 57.568 56.100 0.071 0.000 0.968 288 R CB -0.536 29.810 30.300 0.077 0.000 0.861 288 R HN 0.559 nan 8.270 nan 0.000 0.440 289 A N 0.978 123.781 122.820 -0.029 0.000 1.930 289 A HA -0.112 4.208 4.320 0.000 0.000 0.217 289 A C 2.089 179.592 177.584 -0.136 0.000 1.175 289 A CA 1.018 53.015 52.037 -0.065 0.000 0.627 289 A CB -0.341 18.595 19.000 -0.106 0.000 0.815 289 A HN 0.175 nan 8.150 nan 0.000 0.443 290 I N -1.921 118.503 120.570 -0.243 0.000 2.179 290 I HA -0.274 3.896 4.170 0.000 0.000 0.242 290 I C 2.226 178.143 176.117 -0.333 0.000 1.088 290 I CA 1.446 62.522 61.300 -0.373 0.000 1.357 290 I CB -0.303 37.366 38.000 -0.551 0.000 1.051 290 I HN 0.432 nan 8.210 nan 0.000 0.409 291 Y N 0.515 120.785 120.300 -0.051 0.000 2.439 291 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 291 Y C 2.570 178.476 175.900 0.009 0.000 1.130 291 Y CA 0.788 58.878 58.100 -0.016 0.000 1.254 291 Y CB -0.207 38.242 38.460 -0.019 0.000 1.000 291 Y HN 0.212 nan 8.280 nan 0.000 0.554 292 Q N -0.913 118.963 119.800 0.127 0.000 2.245 292 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 292 Q C 0.219 176.262 176.000 0.072 0.000 0.955 292 Q CA 0.401 56.262 55.803 0.097 0.000 0.870 292 Q CB 0.003 28.796 28.738 0.092 0.000 0.945 292 Q HN 0.295 nan 8.270 nan 0.000 0.461 293 F N 1.627 121.528 119.950 -0.082 0.000 2.406 293 F HA 0.052 4.579 4.527 0.000 0.000 0.327 293 F C 0.069 175.831 175.800 -0.062 0.000 1.153 293 F CA -0.364 57.571 58.000 -0.108 0.000 1.218 293 F CB 0.797 39.703 39.000 -0.157 0.000 1.215 293 F HN -0.131 nan 8.300 nan 0.000 0.570 294 D N 3.319 123.563 120.400 -0.260 0.000 2.168 294 D HA 0.269 4.909 4.640 0.000 0.000 0.246 294 D C -0.770 175.540 176.300 0.016 0.000 1.050 294 D CA -0.227 53.711 54.000 -0.104 0.000 0.857 294 D CB 1.630 42.324 40.800 -0.175 0.000 1.169 294 D HN 0.317 nan 8.370 nan 0.000 0.453 295 M N 2.705 122.321 119.600 0.027 0.000 2.055 295 M HA 0.531 5.011 4.480 0.000 0.000 0.347 295 M C -0.737 175.543 176.300 -0.034 0.000 1.123 295 M CA -0.428 54.891 55.300 0.032 0.000 1.035 295 M CB 0.742 33.372 32.600 0.050 0.000 1.484 295 M HN 0.381 nan 8.290 nan 0.000 0.428 296 A N 4.147 126.904 122.820 -0.105 0.000 2.259 296 A HA 0.835 5.155 4.320 0.000 0.000 0.278 296 A C -0.954 176.443 177.584 -0.312 0.000 1.107 296 A CA -0.654 51.260 52.037 -0.205 0.000 0.828 296 A CB 0.793 19.672 19.000 -0.201 0.000 1.111 296 A HN 0.699 nan 8.150 nan 0.000 0.498 297 V N -0.081 119.674 119.914 -0.265 0.000 2.623 297 V HA 0.401 4.521 4.120 0.000 0.000 0.304 297 V C -1.419 174.629 176.094 -0.077 0.000 1.054 297 V CA -0.268 61.934 62.300 -0.164 0.000 0.882 297 V CB 1.325 33.099 31.823 -0.082 0.000 1.002 297 V HN 0.789 nan 8.190 nan 0.000 0.424 298 Y N 2.691 122.876 120.300 -0.192 0.000 2.332 298 Y HA 0.627 5.177 4.550 0.000 0.000 0.326 298 Y C -0.023 175.944 175.900 0.113 0.000 0.978 298 Y CA -0.200 57.887 58.100 -0.021 0.000 1.205 298 Y CB 1.902 40.367 38.460 0.009 0.000 1.131 298 Y HN 0.662 nan 8.280 nan 0.000 0.462 299 T N 6.666 121.234 114.554 0.024 0.000 2.756 299 T HA 0.323 4.674 4.350 0.000 0.000 0.290 299 T C -0.664 174.036 174.700 0.001 0.000 0.985 299 T CA -0.863 61.305 62.100 0.113 0.000 0.955 299 T CB 0.494 69.418 68.868 0.093 0.000 0.930 299 T HN 0.479 nan 8.240 nan 0.000 0.451 300 K N 3.672 124.147 120.400 0.126 0.000 2.231 300 K HA 0.364 4.684 4.320 0.000 0.000 0.275 300 K C -0.322 176.204 176.600 -0.123 0.000 1.105 300 K CA -0.251 56.022 56.287 -0.024 0.000 0.931 300 K CB 0.439 33.031 32.500 0.154 0.000 1.296 300 K HN 0.575 nan 8.250 nan 0.000 0.446 301 I N 4.456 124.904 120.570 -0.204 0.000 2.291 301 I HA 0.155 4.326 4.170 0.000 0.000 0.292 301 I C -0.227 175.734 176.117 -0.260 0.000 1.064 301 I CA -0.512 60.703 61.300 -0.141 0.000 1.269 301 I CB 0.077 38.028 38.000 -0.081 0.000 1.418 301 I HN 0.296 nan 8.210 nan 0.000 0.485 302 F N 6.813 126.634 119.950 -0.215 0.000 2.384 302 F HA 0.562 5.089 4.527 0.000 0.000 0.338 302 F C 0.083 175.711 175.800 -0.286 0.000 1.103 302 F CA -0.404 57.391 58.000 -0.341 0.000 1.157 302 F CB 0.946 39.430 39.000 -0.861 0.000 1.167 302 F HN 0.195 nan 8.300 nan 0.000 0.529 303 L N 2.581 123.922 121.223 0.197 0.000 2.422 303 L HA 0.530 4.870 4.340 0.000 0.000 0.264 303 L C -0.860 176.159 176.870 0.249 0.000 0.984 303 L CA -0.962 53.990 54.840 0.186 0.000 0.819 303 L CB 2.252 44.334 42.059 0.039 0.000 1.330 303 L HN 0.410 nan 8.230 nan 0.000 0.410 304 K N 1.986 122.419 120.400 0.056 0.000 2.323 304 K HA 0.721 5.041 4.320 0.000 0.000 0.259 304 K C -1.653 174.797 176.600 -0.249 0.000 0.947 304 K CA -0.105 56.184 56.287 0.004 0.000 0.819 304 K CB 0.971 33.386 32.500 -0.141 0.000 1.109 304 K HN 0.275 nan 8.250 nan 0.000 0.429 305 F N 4.678 124.803 119.950 0.291 0.000 2.556 305 F HA 0.450 4.977 4.527 0.000 0.000 0.327 305 F C -1.288 174.627 175.800 0.191 0.000 1.059 305 F CA -2.070 56.105 58.000 0.290 0.000 0.953 305 F CB 1.904 41.198 39.000 0.490 0.000 1.227 305 F HN 0.510 nan 8.300 nan 0.000 0.478 306 P HA -0.038 nan 4.420 nan 0.000 0.225 306 P C -0.514 176.878 177.300 0.154 0.000 1.156 306 P CA 1.102 64.313 63.100 0.184 0.000 0.787 306 P CB 0.568 32.352 31.700 0.139 0.000 0.802 307 R N -1.459 119.155 120.500 0.190 0.000 2.752 307 R HA 0.517 4.857 4.340 0.000 0.000 0.271 307 R C -0.891 175.376 176.300 -0.055 0.000 1.026 307 R CA -1.150 54.976 56.100 0.044 0.000 0.901 307 R CB 1.143 31.437 30.300 -0.009 0.000 1.243 307 R HN -0.295 nan 8.270 nan 0.000 0.463 308 K N 1.103 121.261 120.400 -0.402 0.000 2.172 308 K HA 0.273 4.593 4.320 0.000 0.000 0.276 308 K C -0.731 175.241 176.600 -1.046 0.000 1.013 308 K CA -0.606 54.945 56.287 -1.226 0.000 0.913 308 K CB 0.633 32.387 32.500 -1.244 0.000 1.055 308 K HN 0.684 nan 8.250 nan 0.000 0.461 309 F N 0.739 119.953 119.950 -1.226 0.000 2.838 309 F HA 0.368 4.895 4.527 0.000 0.000 0.329 309 F C -0.727 174.534 175.800 -0.897 0.000 1.116 309 F CA -1.269 56.263 58.000 -0.781 0.000 1.155 309 F CB -0.363 38.307 39.000 -0.550 0.000 1.106 309 F HN 0.404 nan 8.300 nan 0.000 0.538 310 W N 1.084 121.643 121.300 -1.236 0.000 2.576 310 W HA 0.884 5.544 4.660 0.000 0.000 0.360 310 W C -2.894 173.263 176.519 -0.604 0.000 1.109 310 W CA -2.936 53.705 57.345 -1.173 0.000 1.237 310 W CB -0.631 28.139 29.460 -1.149 0.000 1.369 310 W HN -0.339 nan 8.180 nan 0.000 0.609 311 P HA 0.219 nan 4.420 nan 0.000 0.275 311 P C -0.977 176.292 177.300 -0.052 0.000 1.228 311 P CA -0.129 62.899 63.100 -0.119 0.000 0.786 311 P CB 0.969 32.648 31.700 -0.034 0.000 0.927 312 E N 0.196 120.340 120.200 -0.092 0.000 2.343 312 E HA 0.695 5.045 4.350 0.000 0.000 0.270 312 E C -0.305 176.244 176.600 -0.086 0.000 0.895 312 E CA -0.831 55.532 56.400 -0.062 0.000 0.767 312 E CB 2.116 31.771 29.700 -0.075 0.000 1.248 312 E HN 0.692 nan 8.360 nan 0.000 0.440 313 G N 1.520 110.262 108.800 -0.095 0.000 2.315 313 G HA2 -0.109 3.851 3.960 0.000 0.000 0.296 313 G HA3 -0.109 3.851 3.960 0.000 0.000 0.296 313 G C -1.191 173.616 174.900 -0.155 0.000 1.289 313 G CA -1.016 44.017 45.100 -0.111 0.000 0.996 313 G HN 0.425 nan 8.290 nan 0.000 0.487 314 K N 0.662 120.951 120.400 -0.185 0.000 2.472 314 K HA 0.384 4.704 4.320 0.000 0.000 0.280 314 K C 1.507 177.821 176.600 -0.477 0.000 1.028 314 K CA 1.522 57.618 56.287 -0.318 0.000 1.045 314 K CB -0.154 32.171 32.500 -0.291 0.000 0.902 314 K HN 2.341 nan 8.250 nan 0.000 0.478 315 G N 4.060 112.478 108.800 -0.636 0.000 2.189 315 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 315 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 315 G C 0.718 175.557 174.900 -0.102 0.000 0.975 315 G CA 0.275 45.047 45.100 -0.546 0.000 0.644 315 G HN 0.682 nan 8.290 nan 0.000 0.537 316 R N 0.321 120.755 120.500 -0.110 0.000 2.297 316 R HA 0.177 4.517 4.340 0.000 0.000 0.197 316 R C 1.947 178.243 176.300 -0.007 0.000 0.943 316 R CA 0.859 56.945 56.100 -0.023 0.000 1.038 316 R CB -0.332 29.933 30.300 -0.058 0.000 0.957 316 R HN 0.745 nan 8.270 nan 0.000 0.484 317 E N 0.118 120.243 120.200 -0.127 0.000 2.097 317 E HA -0.126 4.224 4.350 0.000 0.000 0.196 317 E C -0.567 175.758 176.600 -0.457 0.000 1.000 317 E CA 1.007 57.168 56.400 -0.397 0.000 0.804 317 E CB 0.134 29.437 29.700 -0.661 0.000 0.740 317 E HN 0.104 nan 8.360 nan 0.000 0.454 318 F N 0.095 120.148 119.950 0.173 0.000 2.458 318 F HA 0.390 4.917 4.527 0.000 0.000 0.336 318 F C -0.393 175.643 175.800 0.392 0.000 1.114 318 F CA -1.204 56.937 58.000 0.235 0.000 0.987 318 F CB 1.433 40.582 39.000 0.249 0.000 1.130 318 F HN -0.087 nan 8.300 nan 0.000 0.458 319 F N 1.043 121.198 119.950 0.341 0.000 2.626 319 F HA 0.873 5.400 4.527 0.000 0.000 0.311 319 F C -2.077 173.948 175.800 0.375 0.000 1.088 319 F CA -1.421 56.779 58.000 0.333 0.000 0.949 319 F CB 1.434 40.646 39.000 0.353 0.000 1.322 319 F HN 0.170 nan 8.300 nan 0.000 0.461 320 L N 1.896 123.418 121.223 0.499 0.000 2.341 320 L HA 0.476 4.816 4.340 0.000 0.000 0.267 320 L C -1.684 175.512 176.870 0.543 0.000 1.009 320 L CA -1.205 53.874 54.840 0.399 0.000 0.819 320 L CB 2.373 44.565 42.059 0.222 0.000 1.323 320 L HN 0.740 nan 8.230 nan 0.000 0.425 321 Y N 1.526 122.033 120.300 0.345 0.000 2.334 321 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 321 Y C 0.041 176.087 175.900 0.244 0.000 0.960 321 Y CA -1.371 56.917 58.100 0.314 0.000 1.164 321 Y CB 1.610 40.282 38.460 0.353 0.000 1.155 321 Y HN 0.575 nan 8.280 nan 0.000 0.478 322 A N 5.106 127.857 122.820 -0.115 0.000 3.037 322 A HA 0.320 4.640 4.320 0.000 0.000 0.272 322 A C 0.499 177.849 177.584 -0.389 0.000 1.723 322 A CA 0.108 52.056 52.037 -0.147 0.000 1.413 322 A CB -0.968 18.080 19.000 0.080 0.000 1.112 322 A HN 0.655 nan 8.150 nan 0.000 0.606 323 S N 0.864 116.288 115.700 -0.460 0.000 2.585 323 S HA 0.225 4.695 4.470 0.000 0.000 0.273 323 S C 1.598 176.141 174.600 -0.095 0.000 1.339 323 S CA 0.084 58.094 58.200 -0.317 0.000 1.028 323 S CB 0.572 63.788 63.200 0.027 0.000 0.906 323 S HN 1.101 nan 8.310 nan 0.000 0.528 324 S N 3.092 118.766 115.700 -0.043 0.000 2.561 324 S HA 0.049 4.519 4.470 0.000 0.000 0.225 324 S C 0.750 175.343 174.600 -0.012 0.000 0.977 324 S CA 0.027 58.218 58.200 -0.014 0.000 0.926 324 S CB -0.215 62.985 63.200 -0.001 0.000 0.769 324 S HN 0.718 nan 8.310 nan 0.000 0.533 325 R N 2.034 122.527 120.500 -0.012 0.000 2.215 325 R HA 0.313 4.653 4.340 0.000 0.000 0.337 325 R C -0.127 176.187 176.300 0.022 0.000 1.010 325 R CA -0.721 55.366 56.100 -0.021 0.000 0.871 325 R CB 0.532 30.761 30.300 -0.118 0.000 1.134 325 R HN 0.254 nan 8.270 nan 0.000 0.477 326 R N 2.832 123.343 120.500 0.019 0.000 2.537 326 R HA -0.052 4.288 4.340 0.000 0.000 0.281 326 R C 0.530 176.827 176.300 -0.005 0.000 0.988 326 R CA 1.866 57.981 56.100 0.025 0.000 1.077 326 R CB 0.159 30.500 30.300 0.070 0.000 0.932 326 R HN 0.998 nan 8.270 nan 0.000 0.409 327 G N 3.138 111.825 108.800 -0.188 0.000 2.148 327 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 327 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 327 G C -0.406 174.305 174.900 -0.316 0.000 0.981 327 G CA 0.415 45.204 45.100 -0.519 0.000 0.670 327 G HN 0.712 nan 8.290 nan 0.000 0.528 328 Y N 1.048 121.200 120.300 -0.246 0.000 2.539 328 Y HA 0.452 5.002 4.550 0.000 0.000 0.352 328 Y C 1.060 176.947 175.900 -0.021 0.000 1.004 328 Y CA -0.849 57.146 58.100 -0.175 0.000 1.278 328 Y CB -0.549 37.913 38.460 0.003 0.000 1.136 328 Y HN 0.364 nan 8.280 nan 0.000 0.528 329 Y N 2.709 122.793 120.300 -0.361 0.000 3.001 329 Y HA -0.316 4.234 4.550 0.000 0.000 0.207 329 Y C 1.548 177.396 175.900 -0.087 0.000 1.231 329 Y CA 0.539 58.441 58.100 -0.330 0.000 1.024 329 Y CB -1.094 37.172 38.460 -0.323 0.000 1.267 329 Y HN 0.835 nan 8.280 nan 0.000 0.501 330 G N -0.722 107.990 108.800 -0.147 0.000 2.662 330 G HA2 0.256 4.216 3.960 0.000 0.000 0.212 330 G HA3 0.256 4.216 3.960 0.000 0.000 0.212 330 G C 0.133 175.028 174.900 -0.007 0.000 1.141 330 G CA 0.611 45.698 45.100 -0.021 0.000 0.797 330 G HN 0.191 nan 8.290 nan 0.000 0.531 331 V N 0.801 120.560 119.914 -0.258 0.000 2.378 331 V HA 0.499 4.619 4.120 0.000 0.000 0.288 331 V C -1.172 174.645 176.094 -0.461 0.000 1.016 331 V CA -1.049 61.099 62.300 -0.253 0.000 0.840 331 V CB 0.971 32.557 31.823 -0.394 0.000 0.994 331 V HN 0.281 nan 8.190 nan 0.000 0.431 332 W N 2.738 123.795 121.300 -0.405 0.000 2.639 332 W HA 0.752 5.412 4.660 0.000 0.000 0.347 332 W C 0.043 176.196 176.519 -0.610 0.000 1.067 332 W CA -0.414 56.493 57.345 -0.731 0.000 1.218 332 W CB 1.477 29.892 29.460 -1.743 0.000 1.393 332 W HN 0.463 nan 8.180 nan 0.000 0.557 333 Q N 2.004 121.621 119.800 -0.305 0.000 2.331 333 Q HA 0.351 4.691 4.340 0.000 0.000 0.272 333 Q C -1.252 174.331 176.000 -0.695 0.000 1.062 333 Q CA -0.764 54.774 55.803 -0.442 0.000 0.806 333 Q CB 2.171 30.706 28.738 -0.339 0.000 1.312 333 Q HN 0.562 nan 8.270 nan 0.000 0.431 334 E N 2.049 121.852 120.200 -0.662 0.000 2.227 334 E HA 0.355 4.705 4.350 0.000 0.000 0.268 334 E C -1.184 174.983 176.600 -0.721 0.000 0.907 334 E CA -0.604 55.425 56.400 -0.618 0.000 0.786 334 E CB 0.841 30.340 29.700 -0.335 0.000 1.191 334 E HN 0.517 nan 8.360 nan 0.000 0.411 335 F N 1.487 121.395 119.950 -0.070 0.000 2.916 335 F HA 0.168 4.695 4.527 0.000 0.000 0.294 335 F C 1.324 177.034 175.800 -0.149 0.000 1.189 335 F CA -0.425 57.481 58.000 -0.156 0.000 1.369 335 F CB 0.133 39.136 39.000 0.003 0.000 0.961 335 F HN 0.686 nan 8.300 nan 0.000 0.508 336 E N 0.459 120.648 120.200 -0.018 0.000 2.171 336 E HA -0.262 4.088 4.350 0.000 0.000 0.197 336 E C 1.364 177.881 176.600 -0.139 0.000 0.997 336 E CA 1.569 57.948 56.400 -0.035 0.000 0.810 336 E CB -0.170 29.494 29.700 -0.060 0.000 0.738 336 E HN 0.489 nan 8.360 nan 0.000 0.467 337 K N 0.117 120.327 120.400 -0.317 0.000 2.141 337 K HA -0.008 4.312 4.320 0.000 0.000 0.202 337 K C 2.313 178.543 176.600 -0.617 0.000 1.045 337 K CA 0.970 56.934 56.287 -0.539 0.000 0.971 337 K CB 0.074 31.967 32.500 -1.013 0.000 0.795 337 K HN -0.003 nan 8.250 nan 0.000 0.459 338 Q N -0.104 119.285 119.800 -0.685 0.000 2.046 338 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 338 Q C 0.123 175.752 176.000 -0.620 0.000 0.975 338 Q CA 1.463 56.818 55.803 -0.747 0.000 0.836 338 Q CB 0.102 28.154 28.738 -1.143 0.000 0.896 338 Q HN 0.375 nan 8.270 nan 0.000 0.428 339 Y N -0.018 120.295 120.300 0.022 0.000 2.470 339 Y HA 0.340 4.890 4.550 0.000 0.000 0.352 339 Y C -2.217 173.735 175.900 0.087 0.000 0.967 339 Y CA -2.846 55.283 58.100 0.048 0.000 1.121 339 Y CB 0.502 38.978 38.460 0.027 0.000 1.149 339 Y HN 0.024 nan 8.280 nan 0.000 0.641 340 P HA -0.082 nan 4.420 nan 0.000 0.264 340 P C 0.129 177.502 177.300 0.123 0.000 1.183 340 P CA 0.840 64.003 63.100 0.104 0.000 0.763 340 P CB 0.811 32.542 31.700 0.051 0.000 0.807 341 D N 0.814 121.283 120.400 0.115 0.000 2.978 341 D HA -0.227 4.413 4.640 0.000 0.000 0.205 341 D C 1.152 177.532 176.300 0.134 0.000 1.093 341 D CA 1.785 55.843 54.000 0.097 0.000 1.006 341 D CB -1.610 39.223 40.800 0.055 0.000 1.116 341 D HN 0.544 nan 8.370 nan 0.000 0.419 342 A N 0.272 123.209 122.820 0.195 0.000 2.167 342 A HA -0.022 4.298 4.320 0.000 0.000 0.214 342 A C 1.034 178.777 177.584 0.265 0.000 1.151 342 A CA 1.097 53.250 52.037 0.192 0.000 0.735 342 A CB 0.084 19.201 19.000 0.195 0.000 0.802 342 A HN 0.264 nan 8.150 nan 0.000 0.467 343 N N -1.326 117.596 118.700 0.371 0.000 2.754 343 N HA -0.124 4.616 4.740 0.000 0.000 0.248 343 N C -0.525 175.388 175.510 0.673 0.000 1.093 343 N CA 1.035 54.429 53.050 0.574 0.000 0.699 343 N CB -1.824 36.922 38.487 0.432 0.000 1.016 343 N HN 0.258 nan 8.380 nan 0.000 0.552 344 V N 0.687 120.941 119.914 0.567 0.000 2.612 344 V HA 0.607 4.727 4.120 0.000 0.000 0.301 344 V C 0.738 177.090 176.094 0.431 0.000 1.046 344 V CA -0.573 62.061 62.300 0.558 0.000 0.946 344 V CB 2.319 34.496 31.823 0.590 0.000 1.003 344 V HN 0.130 nan 8.190 nan 0.000 0.459 345 L N 3.952 125.406 121.223 0.384 0.000 2.350 345 L HA 0.661 5.001 4.340 0.000 0.000 0.260 345 L C -1.304 175.741 176.870 0.291 0.000 1.015 345 L CA -0.858 54.082 54.840 0.167 0.000 0.821 345 L CB 2.236 44.382 42.059 0.143 0.000 1.370 345 L HN 0.463 nan 8.230 nan 0.000 0.416 346 L N 2.338 123.622 121.223 0.101 0.000 2.372 346 L HA 0.660 5.000 4.340 0.000 0.000 0.274 346 L C -1.301 175.374 176.870 -0.324 0.000 0.988 346 L CA -0.338 54.423 54.840 -0.130 0.000 0.833 346 L CB 1.811 43.867 42.059 -0.005 0.000 1.236 346 L HN 0.319 nan 8.230 nan 0.000 0.410 347 V N 4.804 124.384 119.914 -0.557 0.000 2.513 347 V HA 0.700 4.820 4.120 0.000 0.000 0.299 347 V C -0.308 175.481 176.094 -0.509 0.000 1.035 347 V CA 0.045 61.772 62.300 -0.954 0.000 0.889 347 V CB 2.137 32.943 31.823 -1.695 0.000 0.988 347 V HN 0.929 nan 8.190 nan 0.000 0.440 348 T N 6.449 120.760 114.554 -0.405 0.000 2.797 348 T HA 0.677 5.027 4.350 0.000 0.000 0.279 348 T C -0.427 174.147 174.700 -0.210 0.000 0.991 348 T CA -0.252 61.694 62.100 -0.257 0.000 0.979 348 T CB 1.392 70.189 68.868 -0.118 0.000 0.943 348 T HN 1.000 nan 8.240 nan 0.000 0.444 349 V N 0.677 120.479 119.914 -0.186 0.000 3.141 349 V HA 1.028 5.148 4.120 0.000 0.000 0.312 349 V C -0.237 175.832 176.094 -0.041 0.000 1.157 349 V CA -0.907 61.336 62.300 -0.094 0.000 1.041 349 V CB 1.840 33.553 31.823 -0.184 0.000 1.071 349 V HN 1.020 nan 8.190 nan 0.000 0.441 350 T N -2.531 112.060 114.554 0.063 0.000 2.681 350 T HA 0.635 4.985 4.350 0.000 0.000 0.296 350 T C 0.042 174.747 174.700 0.008 0.000 1.157 350 T CA 0.485 62.607 62.100 0.037 0.000 1.025 350 T CB 1.436 70.350 68.868 0.077 0.000 1.441 350 T HN 1.554 nan 8.240 nan 0.000 0.504 351 D N 0.400 120.775 120.400 -0.043 0.000 3.740 351 D HA -0.281 4.359 4.640 0.000 0.000 0.147 351 D C 1.370 177.598 176.300 -0.119 0.000 0.885 351 D CA 2.250 56.198 54.000 -0.086 0.000 1.051 351 D CB -1.012 39.777 40.800 -0.018 0.000 0.480 351 D HN 0.822 nan 8.370 nan 0.000 0.469 352 E N -0.217 119.939 120.200 -0.073 0.000 2.085 352 E HA -0.203 4.147 4.350 0.000 0.000 0.194 352 E C 1.997 178.556 176.600 -0.068 0.000 0.994 352 E CA 1.255 57.606 56.400 -0.081 0.000 0.801 352 E CB -0.184 29.495 29.700 -0.035 0.000 0.743 352 E HN 0.383 nan 8.360 nan 0.000 0.453 353 E N 0.534 120.709 120.200 -0.041 0.000 2.110 353 E HA -0.106 4.245 4.350 0.000 0.000 0.193 353 E C 2.246 178.814 176.600 -0.053 0.000 0.988 353 E CA 0.621 56.989 56.400 -0.054 0.000 0.804 353 E CB -0.133 29.500 29.700 -0.111 0.000 0.745 353 E HN 0.063 nan 8.360 nan 0.000 0.458 354 S N 0.685 116.350 115.700 -0.058 0.000 2.356 354 S HA -0.123 4.347 4.470 0.000 0.000 0.223 354 S C 1.910 176.497 174.600 -0.022 0.000 1.032 354 S CA 0.963 59.149 58.200 -0.024 0.000 1.005 354 S CB -0.103 63.078 63.200 -0.032 0.000 0.867 354 S HN 0.246 nan 8.310 nan 0.000 0.449 355 R N 0.692 121.088 120.500 -0.172 0.000 2.120 355 R HA -0.001 4.339 4.340 0.000 0.000 0.234 355 R C 2.577 178.895 176.300 0.030 0.000 1.123 355 R CA 1.050 56.994 56.100 -0.260 0.000 0.975 355 R CB -0.221 29.680 30.300 -0.665 0.000 0.866 355 R HN 0.315 nan 8.270 nan 0.000 0.446 356 R N 1.090 121.597 120.500 0.013 0.000 2.066 356 R HA -0.063 4.277 4.340 0.000 0.000 0.232 356 R C 2.139 178.506 176.300 0.112 0.000 1.131 356 R CA 1.270 57.413 56.100 0.071 0.000 0.955 356 R CB -0.151 30.179 30.300 0.051 0.000 0.851 356 R HN 0.150 nan 8.270 nan 0.000 0.432 357 I N 0.945 121.573 120.570 0.096 0.000 2.315 357 I HA -0.214 3.956 4.170 0.000 0.000 0.248 357 I C 1.963 178.168 176.117 0.147 0.000 1.117 357 I CA 1.308 62.680 61.300 0.119 0.000 1.404 357 I CB -0.200 37.859 38.000 0.098 0.000 1.071 357 I HN 0.309 nan 8.210 nan 0.000 0.419 358 E N 0.450 120.764 120.200 0.190 0.000 2.204 358 E HA -0.244 4.106 4.350 0.000 0.000 0.195 358 E C 1.660 178.373 176.600 0.188 0.000 0.990 358 E CA 0.855 57.387 56.400 0.219 0.000 0.821 358 E CB -0.060 29.855 29.700 0.359 0.000 0.750 358 E HN 0.609 nan 8.360 nan 0.000 0.477 359 Q N 0.392 120.315 119.800 0.203 0.000 2.365 359 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 359 Q C 0.451 176.519 176.000 0.113 0.000 0.929 359 Q CA 0.138 56.036 55.803 0.159 0.000 0.948 359 Q CB 0.244 29.096 28.738 0.190 0.000 1.043 359 Q HN 0.311 nan 8.270 nan 0.000 0.505 360 Q N -1.115 118.751 119.800 0.109 0.000 2.587 360 Q HA 0.524 4.864 4.340 0.000 0.000 0.293 360 Q C -0.603 175.448 176.000 0.085 0.000 1.083 360 Q CA -0.971 54.887 55.803 0.093 0.000 0.792 360 Q CB 1.059 29.858 28.738 0.101 0.000 1.484 360 Q HN 0.010 nan 8.270 nan 0.000 0.446 361 S N -0.231 115.514 115.700 0.075 0.000 2.593 361 S HA 0.066 4.536 4.470 0.000 0.000 0.269 361 S C 0.004 174.649 174.600 0.075 0.000 1.334 361 S CA -0.018 58.223 58.200 0.068 0.000 1.015 361 S CB 0.585 63.819 63.200 0.058 0.000 0.912 361 S HN 0.631 nan 8.310 nan 0.000 0.541 362 D N 0.674 121.115 120.400 0.069 0.000 2.218 362 D HA -0.092 4.548 4.640 0.000 0.000 0.204 362 D C 1.696 178.037 176.300 0.067 0.000 0.976 362 D CA 1.376 55.420 54.000 0.072 0.000 0.853 362 D CB -0.252 40.589 40.800 0.068 0.000 0.939 362 D HN 0.877 nan 8.370 nan 0.000 0.481 363 E N 0.351 120.587 120.200 0.061 0.000 2.106 363 E HA -0.213 4.137 4.350 0.000 0.000 0.192 363 E C 1.951 178.588 176.600 0.062 0.000 0.984 363 E CA 0.721 57.154 56.400 0.055 0.000 0.806 363 E CB 0.093 29.822 29.700 0.048 0.000 0.750 363 E HN 0.255 nan 8.360 nan 0.000 0.458 364 Q N -0.273 119.570 119.800 0.072 0.000 2.083 364 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 364 Q C 1.906 177.966 176.000 0.100 0.000 0.969 364 Q CA 1.891 57.745 55.803 0.085 0.000 0.838 364 Q CB 0.071 28.864 28.738 0.091 0.000 0.900 364 Q HN 0.200 nan 8.270 nan 0.000 0.436 365 T N 0.998 115.615 114.554 0.105 0.000 2.788 365 T HA -0.154 4.196 4.350 0.000 0.000 0.268 365 T C 1.596 176.321 174.700 0.042 0.000 1.044 365 T CA 1.417 63.590 62.100 0.122 0.000 1.139 365 T CB -0.147 68.799 68.868 0.131 0.000 0.867 365 T HN 0.290 nan 8.240 nan 0.000 0.454 366 K N 1.098 121.522 120.400 0.041 0.000 2.097 366 K HA -0.031 4.289 4.320 0.000 0.000 0.206 366 K C 2.465 179.077 176.600 0.020 0.000 1.049 366 K CA 1.266 57.566 56.287 0.021 0.000 0.933 366 K CB -0.291 32.231 32.500 0.038 0.000 0.717 366 K HN 0.292 nan 8.250 nan 0.000 0.442 367 A N 1.301 124.146 122.820 0.042 0.000 1.969 367 A HA -0.157 4.163 4.320 0.000 0.000 0.218 367 A C 1.803 179.414 177.584 0.045 0.000 1.169 367 A CA 1.463 53.529 52.037 0.048 0.000 0.635 367 A CB -0.350 18.686 19.000 0.060 0.000 0.810 367 A HN 0.472 nan 8.150 nan 0.000 0.445 368 E N -0.287 119.945 120.200 0.053 0.000 2.051 368 E HA -0.151 4.199 4.350 0.000 0.000 0.192 368 E C 1.830 178.364 176.600 -0.110 0.000 0.991 368 E CA 1.284 57.737 56.400 0.089 0.000 0.799 368 E CB -0.277 29.559 29.700 0.227 0.000 0.748 368 E HN 0.696 nan 8.360 nan 0.000 0.449 369 I N 0.693 121.071 120.570 -0.320 0.000 2.286 369 I HA -0.265 3.905 4.170 0.000 0.000 0.248 369 I C 2.288 178.366 176.117 -0.064 0.000 1.115 369 I CA 0.666 61.741 61.300 -0.375 0.000 1.392 369 I CB -0.121 37.696 38.000 -0.305 0.000 1.065 369 I HN 0.181 nan 8.210 nan 0.000 0.418 370 M N -0.089 119.515 119.600 0.007 0.000 2.159 370 M HA -0.213 4.267 4.480 0.000 0.000 0.263 370 M C 2.248 178.550 176.300 0.003 0.000 1.063 370 M CA 1.746 57.073 55.300 0.045 0.000 1.110 370 M CB -1.203 31.433 32.600 0.060 0.000 1.374 370 M HN 0.331 nan 8.290 nan 0.000 0.411 371 Q N -0.579 119.231 119.800 0.016 0.000 2.119 371 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 371 Q C 2.274 178.274 176.000 -0.000 0.000 0.972 371 Q CA 1.246 57.067 55.803 0.030 0.000 0.847 371 Q CB -0.259 28.531 28.738 0.086 0.000 0.903 371 Q HN 0.318 nan 8.270 nan 0.000 0.433 372 V N 1.354 121.250 119.914 -0.031 0.000 2.261 372 V HA -0.275 3.845 4.120 0.000 0.000 0.246 372 V C 2.223 178.147 176.094 -0.283 0.000 1.047 372 V CA 1.661 63.848 62.300 -0.188 0.000 1.015 372 V CB -0.526 31.159 31.823 -0.230 0.000 0.642 372 V HN 0.344 nan 8.190 nan 0.000 0.446 373 L N -0.629 120.486 121.223 -0.179 0.000 2.079 373 L HA -0.202 4.138 4.340 0.000 0.000 0.210 373 L C 2.730 179.557 176.870 -0.073 0.000 1.081 373 L CA 1.671 56.433 54.840 -0.131 0.000 0.752 373 L CB -0.536 41.505 42.059 -0.030 0.000 0.896 373 L HN 0.257 nan 8.230 nan 0.000 0.433 374 R N -0.207 120.242 120.500 -0.085 0.000 2.148 374 R HA -0.108 4.233 4.340 0.000 0.000 0.223 374 R C 2.212 178.488 176.300 -0.039 0.000 1.088 374 R CA 0.877 56.939 56.100 -0.063 0.000 0.985 374 R CB -0.082 30.185 30.300 -0.056 0.000 0.880 374 R HN 0.334 nan 8.270 nan 0.000 0.451 375 K N 0.131 120.499 120.400 -0.054 0.000 2.155 375 K HA 0.007 4.327 4.320 0.000 0.000 0.203 375 K C 1.975 178.543 176.600 -0.053 0.000 1.052 375 K CA 1.102 57.382 56.287 -0.011 0.000 0.948 375 K CB 0.072 32.610 32.500 0.063 0.000 0.728 375 K HN 0.108 nan 8.250 nan 0.000 0.448 376 M N -0.526 118.949 119.600 -0.209 0.000 2.254 376 M HA -0.053 4.427 4.480 0.000 0.000 0.265 376 M C 0.165 176.125 176.300 -0.568 0.000 1.066 376 M CA 1.437 56.480 55.300 -0.428 0.000 1.123 376 M CB 0.284 32.314 32.600 -0.949 0.000 1.388 376 M HN -0.033 nan 8.290 nan 0.000 0.425 377 F N -0.227 119.698 119.950 -0.041 0.000 2.542 377 F HA 0.277 4.804 4.527 0.000 0.000 0.323 377 F C -1.630 174.150 175.800 -0.032 0.000 1.411 377 F CA -1.804 56.194 58.000 -0.003 0.000 1.124 377 F CB 0.198 39.207 39.000 0.015 0.000 1.331 377 F HN -0.063 nan 8.300 nan 0.000 0.560 378 P HA -0.138 nan 4.420 nan 0.000 0.218 378 P C 1.620 178.948 177.300 0.046 0.000 1.148 378 P CA 1.352 64.480 63.100 0.047 0.000 0.822 378 P CB 0.259 31.974 31.700 0.026 0.000 0.784 379 G N -0.718 108.124 108.800 0.070 0.000 2.920 379 G HA2 -0.035 3.925 3.960 0.000 0.000 0.208 379 G HA3 -0.035 3.925 3.960 0.000 0.000 0.208 379 G C 0.795 175.714 174.900 0.031 0.000 1.159 379 G CA 0.130 45.256 45.100 0.044 0.000 0.784 379 G HN 0.195 nan 8.290 nan 0.000 0.535 380 K N 0.281 120.704 120.400 0.039 0.000 2.210 380 K HA 0.313 4.633 4.320 0.000 0.000 0.236 380 K C -1.362 175.201 176.600 -0.061 0.000 1.016 380 K CA -0.829 55.452 56.287 -0.010 0.000 0.913 380 K CB 1.382 33.884 32.500 0.004 0.000 1.141 380 K HN -0.060 nan 8.250 nan 0.000 0.462 381 D N 1.048 121.398 120.400 -0.084 0.000 2.443 381 D HA 0.177 4.818 4.640 0.000 0.000 0.221 381 D C -1.042 175.145 176.300 -0.188 0.000 1.097 381 D CA -0.412 53.528 54.000 -0.100 0.000 0.865 381 D CB 0.474 41.235 40.800 -0.065 0.000 1.034 381 D HN 0.013 nan 8.370 nan 0.000 0.511 382 V N 6.998 126.736 119.914 -0.295 0.000 2.408 382 V HA 0.338 4.458 4.120 0.000 0.000 0.267 382 V C -1.686 174.218 176.094 -0.316 0.000 1.047 382 V CA -1.216 60.723 62.300 -0.602 0.000 0.937 382 V CB 0.991 32.372 31.823 -0.737 0.000 0.999 382 V HN 0.538 nan 8.190 nan 0.000 0.472 383 P HA 0.221 nan 4.420 nan 0.000 0.284 383 P C -0.620 176.778 177.300 0.164 0.000 1.253 383 P CA -0.491 62.621 63.100 0.020 0.000 0.800 383 P CB 1.068 32.837 31.700 0.115 0.000 0.961 384 D N 1.487 121.971 120.400 0.140 0.000 2.488 384 D HA 0.176 4.816 4.640 0.000 0.000 0.238 384 D C 0.117 176.553 176.300 0.226 0.000 1.138 384 D CA 0.215 54.317 54.000 0.171 0.000 0.873 384 D CB 0.485 41.338 40.800 0.088 0.000 1.183 384 D HN 0.403 nan 8.370 nan 0.000 0.458 385 A N 2.612 125.518 122.820 0.144 0.000 2.498 385 A HA 0.265 4.585 4.320 0.000 0.000 0.239 385 A C 1.332 178.868 177.584 -0.080 0.000 1.068 385 A CA 0.383 52.281 52.037 -0.232 0.000 0.766 385 A CB 0.066 18.805 19.000 -0.435 0.000 1.003 385 A HN 0.707 nan 8.150 nan 0.000 0.497 386 T N -1.297 113.205 114.554 -0.086 0.000 3.060 386 T HA 0.239 4.589 4.350 0.000 0.000 0.249 386 T C 0.098 174.769 174.700 -0.049 0.000 1.079 386 T CA 0.608 62.687 62.100 -0.035 0.000 1.013 386 T CB -0.010 68.845 68.868 -0.021 0.000 0.975 386 T HN 0.613 nan 8.240 nan 0.000 0.518 387 D N -0.201 120.164 120.400 -0.058 0.000 2.717 387 D HA 0.582 5.222 4.640 0.000 0.000 0.223 387 D C -1.792 174.632 176.300 0.207 0.000 1.240 387 D CA -0.623 53.388 54.000 0.019 0.000 0.801 387 D CB 2.777 43.470 40.800 -0.178 0.000 1.556 387 D HN 0.283 nan 8.370 nan 0.000 0.462 388 I N 1.822 122.576 120.570 0.306 0.000 2.827 388 I HA 0.535 4.705 4.170 0.000 0.000 0.298 388 I C -2.150 174.109 176.117 0.236 0.000 1.235 388 I CA -0.873 60.581 61.300 0.257 0.000 1.021 388 I CB 2.101 40.166 38.000 0.108 0.000 1.259 388 I HN 0.273 nan 8.210 nan 0.000 0.427 389 L N 8.163 129.403 121.223 0.028 0.000 2.406 389 L HA 0.653 4.993 4.340 0.000 0.000 0.272 389 L C -1.722 175.172 176.870 0.041 0.000 0.980 389 L CA -0.382 54.459 54.840 0.002 0.000 0.831 389 L CB 1.803 43.720 42.059 -0.237 0.000 1.253 389 L HN 0.330 nan 8.230 nan 0.000 0.406 390 V N 6.721 126.674 119.914 0.066 0.000 2.304 390 V HA 0.468 4.588 4.120 0.000 0.000 0.278 390 V C -2.096 174.046 176.094 0.081 0.000 1.018 390 V CA -1.295 61.055 62.300 0.083 0.000 0.814 390 V CB 1.143 33.017 31.823 0.085 0.000 1.021 390 V HN 0.720 nan 8.190 nan 0.000 0.440 391 P HA 0.312 nan 4.420 nan 0.000 0.271 391 P C -0.181 177.150 177.300 0.051 0.000 1.216 391 P CA -0.127 62.998 63.100 0.042 0.000 0.771 391 P CB 0.461 32.293 31.700 0.220 0.000 0.864 392 R N 2.438 122.894 120.500 -0.073 0.000 3.194 392 R HA 0.162 4.502 4.340 0.000 0.000 0.306 392 R C 0.256 176.605 176.300 0.082 0.000 1.347 392 R CA -0.129 56.006 56.100 0.058 0.000 1.540 392 R CB -0.048 30.273 30.300 0.035 0.000 1.352 392 R HN 0.632 nan 8.270 nan 0.000 0.621 393 W N -0.357 121.047 121.300 0.174 0.000 2.388 393 W HA -0.174 4.486 4.660 0.000 0.000 0.294 393 W C 1.819 178.488 176.519 0.250 0.000 1.212 393 W CA 0.374 57.830 57.345 0.185 0.000 1.271 393 W CB -0.087 29.463 29.460 0.150 0.000 1.126 393 W HN 0.539 nan 8.180 nan 0.000 0.535 394 W N 0.951 122.422 121.300 0.286 0.000 2.388 394 W HA -0.145 4.515 4.660 0.000 0.000 0.294 394 W C 2.074 178.669 176.519 0.127 0.000 1.212 394 W CA 1.923 59.374 57.345 0.177 0.000 1.271 394 W CB -0.716 28.816 29.460 0.120 0.000 1.126 394 W HN -0.338 nan 8.180 nan 0.000 0.535 395 S N -0.206 115.478 115.700 -0.027 0.000 2.481 395 S HA -0.116 4.354 4.470 0.000 0.000 0.231 395 S C 0.303 174.809 174.600 -0.156 0.000 0.996 395 S CA 0.614 58.655 58.200 -0.264 0.000 0.942 395 S CB -0.450 62.658 63.200 -0.152 0.000 0.768 395 S HN 0.174 nan 8.310 nan 0.000 0.520 396 D N 2.012 122.408 120.400 -0.007 0.000 2.325 396 D HA 0.049 4.689 4.640 0.000 0.000 0.251 396 D C 1.271 177.523 176.300 -0.079 0.000 1.196 396 D CA -0.404 53.590 54.000 -0.010 0.000 0.866 396 D CB 0.732 41.656 40.800 0.206 0.000 1.101 396 D HN 0.295 nan 8.370 nan 0.000 0.476 397 R N 3.187 123.499 120.500 -0.314 0.000 2.241 397 R HA -0.109 4.231 4.340 0.000 0.000 0.224 397 R C 1.129 177.227 176.300 -0.337 0.000 1.101 397 R CA 1.066 56.954 56.100 -0.354 0.000 0.995 397 R CB -0.433 29.589 30.300 -0.464 0.000 0.870 397 R HN 0.373 nan 8.270 nan 0.000 0.463 398 F N -0.795 119.067 119.950 -0.146 0.000 2.797 398 F HA 0.181 4.708 4.527 0.000 0.000 0.302 398 F C 0.707 176.020 175.800 -0.812 0.000 1.130 398 F CA -0.011 57.717 58.000 -0.454 0.000 1.387 398 F CB 0.312 38.960 39.000 -0.587 0.000 1.107 398 F HN -0.053 nan 8.300 nan 0.000 0.577 399 Y N -1.960 118.485 120.300 0.242 0.000 2.844 399 Y HA 0.176 4.726 4.550 0.000 0.000 0.256 399 Y C 0.807 176.823 175.900 0.193 0.000 1.134 399 Y CA -0.771 57.490 58.100 0.267 0.000 1.209 399 Y CB 0.138 38.884 38.460 0.476 0.000 1.418 399 Y HN -0.396 nan 8.280 nan 0.000 0.459 400 K N 1.261 121.849 120.400 0.314 0.000 3.071 400 K HA -0.111 4.209 4.320 0.000 0.000 0.265 400 K C 0.114 176.932 176.600 0.363 0.000 1.060 400 K CA 1.113 57.551 56.287 0.252 0.000 0.767 400 K CB -1.746 30.840 32.500 0.143 0.000 1.241 400 K HN 0.848 nan 8.250 nan 0.000 0.486 401 G N -2.249 106.793 108.800 0.404 0.000 2.369 401 G HA2 0.085 4.045 3.960 0.000 0.000 0.295 401 G HA3 0.085 4.045 3.960 0.000 0.000 0.295 401 G C 0.432 175.403 174.900 0.118 0.000 1.298 401 G CA 0.494 45.749 45.100 0.260 0.000 0.940 401 G HN 0.238 nan 8.290 nan 0.000 0.536 402 T N -2.624 111.828 114.554 -0.169 0.000 3.026 402 T HA 0.630 4.980 4.350 0.000 0.000 0.245 402 T C 0.451 175.006 174.700 -0.240 0.000 1.004 402 T CA 1.604 63.466 62.100 -0.397 0.000 1.069 402 T CB 0.129 68.658 68.868 -0.564 0.000 1.005 402 T HN 1.921 nan 8.240 nan 0.000 0.472 403 F N 0.711 120.628 119.950 -0.056 0.000 2.744 403 F HA 0.710 5.237 4.527 0.000 0.000 0.311 403 F C -0.482 175.337 175.800 0.033 0.000 1.144 403 F CA -1.684 56.292 58.000 -0.041 0.000 0.938 403 F CB 0.566 39.485 39.000 -0.135 0.000 1.292 403 F HN 0.121 nan 8.300 nan 0.000 0.444 404 S N 1.211 117.124 115.700 0.354 0.000 2.600 404 S HA 0.617 5.087 4.470 0.000 0.000 0.265 404 S C -0.728 174.095 174.600 0.373 0.000 1.325 404 S CA -0.286 58.125 58.200 0.352 0.000 1.002 404 S CB 1.340 64.840 63.200 0.499 0.000 0.921 404 S HN 0.899 nan 8.310 nan 0.000 0.554 405 N N -0.014 118.806 118.700 0.201 0.000 2.287 405 N HA 0.255 4.995 4.740 0.000 0.000 0.289 405 N C -1.988 173.327 175.510 -0.325 0.000 1.066 405 N CA -0.592 52.503 53.050 0.076 0.000 0.841 405 N CB 1.153 39.672 38.487 0.052 0.000 1.599 405 N HN 0.806 nan 8.380 nan 0.000 0.476 406 W N 6.771 127.819 121.300 -0.420 0.000 2.387 406 W HA 0.412 5.072 4.660 0.000 0.000 0.310 406 W C -2.509 173.710 176.519 -0.500 0.000 1.181 406 W CA -1.782 55.159 57.345 -0.674 0.000 1.333 406 W CB 0.336 29.672 29.460 -0.207 0.000 1.286 406 W HN 0.426 nan 8.180 nan 0.000 0.455 407 P HA 0.089 nan 4.420 nan 0.000 0.281 407 P C -0.581 176.755 177.300 0.060 0.000 1.264 407 P CA -0.420 62.625 63.100 -0.091 0.000 0.824 407 P CB 2.071 33.674 31.700 -0.163 0.000 1.092 408 V N 0.736 120.649 119.914 -0.001 0.000 2.572 408 V HA 0.431 4.551 4.120 0.000 0.000 0.291 408 V C 1.210 177.329 176.094 0.041 0.000 1.039 408 V CA 1.783 64.092 62.300 0.016 0.000 1.055 408 V CB -0.488 31.320 31.823 -0.026 0.000 0.969 408 V HN 1.024 nan 8.190 nan 0.000 0.482 409 G N 4.261 113.110 108.800 0.082 0.000 2.316 409 G HA2 -0.162 3.798 3.960 0.000 0.000 0.203 409 G HA3 -0.162 3.798 3.960 0.000 0.000 0.203 409 G C -0.046 174.940 174.900 0.144 0.000 0.999 409 G CA -0.028 45.123 45.100 0.087 0.000 0.649 409 G HN 1.227 nan 8.290 nan 0.000 0.489 410 V N 3.868 123.916 119.914 0.222 0.000 2.407 410 V HA 0.484 4.604 4.120 0.000 0.000 0.278 410 V C 0.562 176.933 176.094 0.462 0.000 1.037 410 V CA -0.287 62.182 62.300 0.281 0.000 0.900 410 V CB 1.205 33.146 31.823 0.196 0.000 0.983 410 V HN 0.620 nan 8.190 nan 0.000 0.459 411 N N 4.737 123.650 118.700 0.356 0.000 2.530 411 N HA 0.355 5.095 4.740 0.000 0.000 0.283 411 N C 1.031 176.812 175.510 0.453 0.000 1.238 411 N CA -0.904 52.368 53.050 0.371 0.000 0.971 411 N CB 1.671 40.310 38.487 0.253 0.000 1.195 411 N HN 0.455 nan 8.380 nan 0.000 0.583 412 R N -0.647 120.092 120.500 0.397 0.000 2.091 412 R HA -0.247 4.093 4.340 0.000 0.000 0.238 412 R C 1.838 178.367 176.300 0.382 0.000 1.136 412 R CA 1.541 57.886 56.100 0.410 0.000 0.959 412 R CB -0.551 29.913 30.300 0.274 0.000 0.856 412 R HN 0.739 nan 8.270 nan 0.000 0.437 413 Y N 1.478 121.895 120.300 0.195 0.000 2.242 413 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 413 Y C 1.722 177.702 175.900 0.135 0.000 1.137 413 Y CA 1.846 60.030 58.100 0.140 0.000 1.181 413 Y CB -0.055 38.457 38.460 0.087 0.000 0.989 413 Y HN 0.182 nan 8.280 nan 0.000 0.527 414 E N -1.357 118.922 120.200 0.131 0.000 2.110 414 E HA -0.269 4.081 4.350 0.000 0.000 0.193 414 E C 1.807 178.395 176.600 -0.020 0.000 0.988 414 E CA 1.392 57.806 56.400 0.023 0.000 0.804 414 E CB -0.433 29.344 29.700 0.128 0.000 0.745 414 E HN 0.601 nan 8.360 nan 0.000 0.458 415 Y N 1.536 121.795 120.300 -0.068 0.000 2.242 415 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 415 Y C 1.872 177.650 175.900 -0.203 0.000 1.137 415 Y CA 1.792 59.740 58.100 -0.254 0.000 1.181 415 Y CB -0.042 38.231 38.460 -0.312 0.000 0.989 415 Y HN -0.020 nan 8.280 nan 0.000 0.527 416 D N -0.564 119.810 120.400 -0.043 0.000 2.178 416 D HA -0.183 4.457 4.640 0.000 0.000 0.202 416 D C 1.917 178.085 176.300 -0.220 0.000 0.974 416 D CA 1.387 55.340 54.000 -0.079 0.000 0.841 416 D CB -0.059 40.818 40.800 0.129 0.000 0.953 416 D HN 0.492 nan 8.370 nan 0.000 0.478 417 Q N -0.658 118.960 119.800 -0.303 0.000 2.170 417 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 417 Q C 2.052 177.952 176.000 -0.167 0.000 0.976 417 Q CA 0.600 56.297 55.803 -0.176 0.000 0.858 417 Q CB -0.069 28.591 28.738 -0.130 0.000 0.907 417 Q HN 0.320 nan 8.270 nan 0.000 0.433 418 L N 0.974 121.976 121.223 -0.369 0.000 2.046 418 L HA -0.173 4.167 4.340 0.000 0.000 0.208 418 L C 1.912 178.429 176.870 -0.589 0.000 1.077 418 L CA 1.773 56.298 54.840 -0.525 0.000 0.747 418 L CB -0.113 41.534 42.059 -0.686 0.000 0.896 418 L HN 0.012 nan 8.230 nan 0.000 0.432 419 R N 0.188 120.352 120.500 -0.559 0.000 2.200 419 R HA 0.265 4.605 4.340 0.000 0.000 0.208 419 R C 1.067 177.148 176.300 -0.364 0.000 1.033 419 R CA 0.464 56.301 56.100 -0.438 0.000 1.000 419 R CB -0.576 29.513 30.300 -0.352 0.000 0.906 419 R HN 0.403 nan 8.270 nan 0.000 0.462 420 A N 3.590 126.173 122.820 -0.394 0.000 2.531 420 A HA 0.164 4.484 4.320 0.000 0.000 0.236 420 A C -2.083 175.322 177.584 -0.298 0.000 1.062 420 A CA -1.042 50.642 52.037 -0.588 0.000 0.760 420 A CB -0.162 18.647 19.000 -0.318 0.000 0.995 420 A HN -0.012 nan 8.150 nan 0.000 0.501 421 P HA 0.350 nan 4.420 nan 0.000 0.274 421 P C -0.845 176.311 177.300 -0.239 0.000 1.246 421 P CA -0.252 62.602 63.100 -0.410 0.000 0.795 421 P CB 0.784 31.960 31.700 -0.874 0.000 1.006 422 V N 1.566 121.309 119.914 -0.285 0.000 2.380 422 V HA 0.509 4.629 4.120 0.000 0.000 0.286 422 V C 1.011 176.930 176.094 -0.291 0.000 1.015 422 V CA 0.486 62.666 62.300 -0.200 0.000 0.834 422 V CB 0.374 32.031 31.823 -0.277 0.000 1.009 422 V HN 1.041 nan 8.190 nan 0.000 0.428 423 G N 5.936 114.665 108.800 -0.119 0.000 2.651 423 G HA2 -0.337 3.623 3.960 0.000 0.000 0.315 423 G HA3 -0.337 3.623 3.960 0.000 0.000 0.315 423 G C 0.746 175.573 174.900 -0.123 0.000 1.258 423 G CA 0.889 45.969 45.100 -0.033 0.000 1.002 423 G HN 0.682 nan 8.290 nan 0.000 0.551 424 R N -0.345 120.152 120.500 -0.005 0.000 2.319 424 R HA 0.327 4.667 4.340 0.000 0.000 0.204 424 R C 0.199 176.502 176.300 0.005 0.000 0.954 424 R CA 0.147 56.329 56.100 0.136 0.000 1.066 424 R CB 0.217 30.616 30.300 0.165 0.000 0.991 424 R HN 0.215 nan 8.270 nan 0.000 0.486 425 V N 1.727 121.439 119.914 -0.338 0.000 2.364 425 V HA 0.202 4.322 4.120 0.000 0.000 0.272 425 V C -0.568 175.097 176.094 -0.717 0.000 1.036 425 V CA -0.577 61.458 62.300 -0.442 0.000 0.880 425 V CB 0.472 31.928 31.823 -0.612 0.000 0.991 425 V HN 0.053 nan 8.190 nan 0.000 0.460 426 Y N 4.148 124.165 120.300 -0.472 0.000 2.496 426 Y HA 0.698 5.248 4.550 0.000 0.000 0.331 426 Y C -0.192 175.281 175.900 -0.711 0.000 1.140 426 Y CA -0.840 56.987 58.100 -0.454 0.000 1.166 426 Y CB 1.552 39.852 38.460 -0.266 0.000 1.249 426 Y HN 0.480 nan 8.280 nan 0.000 0.479 427 F N -0.058 119.863 119.950 -0.048 0.000 2.546 427 F HA 0.665 5.192 4.527 0.000 0.000 0.320 427 F C 0.286 176.022 175.800 -0.108 0.000 1.076 427 F CA -0.577 57.370 58.000 -0.089 0.000 0.928 427 F CB 2.432 41.329 39.000 -0.172 0.000 1.189 427 F HN 0.364 nan 8.300 nan 0.000 0.465 428 T N 0.295 114.890 114.554 0.068 0.000 2.754 428 T HA 0.807 5.157 4.350 0.000 0.000 0.296 428 T C -0.805 173.821 174.700 -0.125 0.000 1.205 428 T CA -0.017 62.051 62.100 -0.053 0.000 1.009 428 T CB 1.626 70.469 68.868 -0.042 0.000 1.368 428 T HN 1.351 nan 8.240 nan 0.000 0.509 429 G N 1.116 109.822 108.800 -0.156 0.000 2.362 429 G HA2 0.147 4.107 3.960 0.000 0.000 0.656 429 G HA3 0.147 4.107 3.960 0.000 0.000 0.656 429 G C 0.178 174.969 174.900 -0.182 0.000 1.376 429 G CA 0.664 45.693 45.100 -0.119 0.000 0.971 429 G HN 0.970 nan 8.290 nan 0.000 0.636 430 E N -0.445 119.771 120.200 0.028 0.000 2.171 430 E HA -0.238 4.112 4.350 0.000 0.000 0.197 430 E C 1.688 178.323 176.600 0.059 0.000 0.997 430 E CA 2.565 59.010 56.400 0.075 0.000 0.810 430 E CB -0.681 29.091 29.700 0.120 0.000 0.738 430 E HN 1.063 nan 8.360 nan 0.000 0.467 431 H N -0.543 118.546 119.070 0.032 0.000 2.559 431 H HA 0.139 4.696 4.556 0.000 0.000 0.273 431 H C 1.244 176.468 175.328 -0.173 0.000 1.000 431 H CA 1.177 57.192 56.048 -0.055 0.000 1.195 431 H CB -0.236 29.453 29.762 -0.123 0.000 1.368 431 H HN 0.319 nan 8.280 nan 0.000 0.592 432 T N -2.663 111.600 114.554 -0.483 0.000 3.092 432 T HA 0.112 4.462 4.350 0.000 0.000 0.258 432 T C 0.726 175.380 174.700 -0.078 0.000 1.031 432 T CA -0.183 61.680 62.100 -0.395 0.000 0.925 432 T CB -0.046 68.588 68.868 -0.390 0.000 1.036 432 T HN 0.251 nan 8.240 nan 0.000 0.544 433 S N 1.165 116.914 115.700 0.081 0.000 2.474 433 S HA 0.203 4.674 4.470 0.000 0.000 0.276 433 S C 1.255 175.986 174.600 0.218 0.000 1.227 433 S CA -0.550 57.758 58.200 0.179 0.000 1.050 433 S CB 0.830 64.181 63.200 0.252 0.000 0.939 433 S HN 0.293 nan 8.310 nan 0.000 0.490 434 E N 3.345 123.608 120.200 0.105 0.000 2.106 434 E HA -0.111 4.239 4.350 0.000 0.000 0.192 434 E C 0.830 177.195 176.600 -0.391 0.000 0.984 434 E CA 1.376 57.726 56.400 -0.083 0.000 0.806 434 E CB -0.028 29.470 29.700 -0.336 0.000 0.750 434 E HN 0.852 nan 8.360 nan 0.000 0.458 435 H N -2.431 116.541 119.070 -0.163 0.000 2.740 435 H HA 0.092 4.649 4.556 0.000 0.000 0.265 435 H C 0.172 175.158 175.328 -0.570 0.000 0.978 435 H CA 0.201 55.955 56.048 -0.489 0.000 1.198 435 H CB 0.349 29.620 29.762 -0.817 0.000 1.467 435 H HN 0.163 nan 8.280 nan 0.000 0.511 436 Y N 1.584 122.061 120.300 0.295 0.000 2.672 436 Y HA 0.098 4.648 4.550 0.000 0.000 0.272 436 Y C 0.363 176.455 175.900 0.319 0.000 1.055 436 Y CA -1.158 57.144 58.100 0.336 0.000 1.151 436 Y CB -0.145 38.545 38.460 0.383 0.000 1.190 436 Y HN 0.134 nan 8.280 nan 0.000 0.574 437 N N 0.110 119.022 118.700 0.354 0.000 2.407 437 N HA 0.310 5.050 4.740 0.000 0.000 0.250 437 N C 1.284 176.909 175.510 0.192 0.000 1.236 437 N CA 1.226 54.450 53.050 0.290 0.000 0.879 437 N CB 0.832 39.517 38.487 0.331 0.000 1.088 437 N HN 0.474 nan 8.380 nan 0.000 0.450 438 G N 0.017 108.859 108.800 0.070 0.000 2.317 438 G HA2 -0.283 3.678 3.960 0.000 0.000 0.227 438 G HA3 -0.283 3.678 3.960 0.000 0.000 0.227 438 G C -0.373 174.212 174.900 -0.525 0.000 1.042 438 G CA 0.195 45.159 45.100 -0.227 0.000 0.623 438 G HN 0.629 nan 8.290 nan 0.000 0.509 439 Y N -0.089 120.102 120.300 -0.182 0.000 2.403 439 Y HA 0.532 5.082 4.550 0.000 0.000 0.323 439 Y C 1.825 177.554 175.900 -0.285 0.000 1.226 439 Y CA -0.275 57.612 58.100 -0.355 0.000 1.235 439 Y CB 1.539 39.511 38.460 -0.815 0.000 1.248 439 Y HN -0.068 nan 8.280 nan 0.000 0.489 440 V N 1.395 121.287 119.914 -0.036 0.000 2.332 440 V HA -0.326 3.794 4.120 0.000 0.000 0.248 440 V C 2.287 178.417 176.094 0.060 0.000 1.055 440 V CA 2.434 64.732 62.300 -0.003 0.000 1.038 440 V CB -0.836 30.986 31.823 -0.002 0.000 0.651 440 V HN 0.928 nan 8.190 nan 0.000 0.450 441 H N -0.174 118.979 119.070 0.138 0.000 2.457 441 H HA -0.002 4.554 4.556 0.000 0.000 0.294 441 H C 2.328 177.772 175.328 0.192 0.000 1.064 441 H CA 1.490 57.590 56.048 0.086 0.000 1.330 441 H CB -0.639 29.046 29.762 -0.128 0.000 1.395 441 H HN 0.410 nan 8.280 nan 0.000 0.541 442 G N 0.940 109.740 108.800 0.001 0.000 2.403 442 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 442 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 442 G C 2.010 177.026 174.900 0.192 0.000 1.154 442 G CA 1.171 46.422 45.100 0.252 0.000 0.784 442 G HN 0.612 nan 8.290 nan 0.000 0.538 443 A N 0.228 123.126 122.820 0.130 0.000 1.877 443 A HA -0.049 4.271 4.320 0.000 0.000 0.216 443 A C 2.180 179.844 177.584 0.135 0.000 1.186 443 A CA 1.715 53.817 52.037 0.109 0.000 0.620 443 A CB -0.773 18.283 19.000 0.093 0.000 0.822 443 A HN 0.480 nan 8.150 nan 0.000 0.443 444 Y N 0.610 120.947 120.300 0.063 0.000 2.097 444 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 444 Y C 1.959 177.902 175.900 0.073 0.000 1.152 444 Y CA 2.116 60.254 58.100 0.063 0.000 1.136 444 Y CB -0.347 38.155 38.460 0.070 0.000 0.975 444 Y HN 0.209 nan 8.280 nan 0.000 0.498 445 L N -0.084 121.221 121.223 0.137 0.000 2.093 445 L HA -0.192 4.148 4.340 0.000 0.000 0.208 445 L C 2.746 179.632 176.870 0.026 0.000 1.085 445 L CA 1.459 56.339 54.840 0.068 0.000 0.755 445 L CB -0.842 41.390 42.059 0.289 0.000 0.904 445 L HN 0.403 nan 8.230 nan 0.000 0.435 446 S N -0.182 115.554 115.700 0.060 0.000 2.402 446 S HA -0.104 4.366 4.470 0.000 0.000 0.229 446 S C 2.088 176.662 174.600 -0.044 0.000 1.021 446 S CA 0.907 59.120 58.200 0.022 0.000 0.974 446 S CB -0.902 62.300 63.200 0.003 0.000 0.800 446 S HN 0.415 nan 8.310 nan 0.000 0.484 447 G N 1.843 110.593 108.800 -0.083 0.000 2.418 447 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 447 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 447 G C 1.412 176.219 174.900 -0.155 0.000 1.158 447 G CA 0.936 45.965 45.100 -0.119 0.000 0.771 447 G HN 0.567 nan 8.290 nan 0.000 0.545 448 I N 0.908 121.357 120.570 -0.202 0.000 2.252 448 I HA -0.101 4.069 4.170 0.000 0.000 0.245 448 I C 2.235 178.290 176.117 -0.103 0.000 1.102 448 I CA 1.054 62.244 61.300 -0.182 0.000 1.385 448 I CB -0.120 37.755 38.000 -0.209 0.000 1.064 448 I HN 0.034 nan 8.210 nan 0.000 0.414 449 D N 0.454 120.822 120.400 -0.055 0.000 2.117 449 D HA -0.133 4.507 4.640 0.000 0.000 0.197 449 D C 2.391 178.680 176.300 -0.019 0.000 0.987 449 D CA 1.349 55.345 54.000 -0.006 0.000 0.829 449 D CB -0.189 40.639 40.800 0.046 0.000 0.961 449 D HN 0.185 nan 8.370 nan 0.000 0.460 450 S N 0.575 116.250 115.700 -0.042 0.000 2.368 450 S HA -0.095 4.375 4.470 0.000 0.000 0.224 450 S C 2.141 176.652 174.600 -0.147 0.000 1.029 450 S CA 0.999 59.168 58.200 -0.052 0.000 0.988 450 S CB -0.208 62.961 63.200 -0.051 0.000 0.838 450 S HN 0.360 nan 8.310 nan 0.000 0.462 451 A N 1.634 124.354 122.820 -0.166 0.000 1.908 451 A HA -0.190 4.130 4.320 0.000 0.000 0.218 451 A C 1.996 179.449 177.584 -0.218 0.000 1.181 451 A CA 1.629 53.531 52.037 -0.224 0.000 0.627 451 A CB -0.581 18.303 19.000 -0.194 0.000 0.818 451 A HN 0.554 nan 8.150 nan 0.000 0.445 452 E N -0.359 119.757 120.200 -0.142 0.000 2.110 452 E HA -0.133 4.217 4.350 0.000 0.000 0.193 452 E C 1.872 178.410 176.600 -0.103 0.000 0.988 452 E CA 1.173 57.508 56.400 -0.107 0.000 0.804 452 E CB -0.267 29.400 29.700 -0.055 0.000 0.745 452 E HN 0.724 nan 8.360 nan 0.000 0.458 453 I N 1.036 121.559 120.570 -0.078 0.000 2.286 453 I HA -0.221 3.949 4.170 0.000 0.000 0.248 453 I C 2.460 178.469 176.117 -0.180 0.000 1.115 453 I CA 0.472 61.762 61.300 -0.017 0.000 1.392 453 I CB -0.314 37.754 38.000 0.113 0.000 1.065 453 I HN 0.207 nan 8.210 nan 0.000 0.418 454 L N 1.503 122.442 121.223 -0.474 0.000 2.093 454 L HA -0.123 4.217 4.340 0.000 0.000 0.208 454 L C 2.236 178.801 176.870 -0.507 0.000 1.085 454 L CA 1.754 56.088 54.840 -0.844 0.000 0.755 454 L CB -0.894 40.420 42.059 -1.240 0.000 0.904 454 L HN 0.135 nan 8.230 nan 0.000 0.435 455 I N 0.411 120.785 120.570 -0.327 0.000 2.208 455 I HA -0.297 3.873 4.170 0.000 0.000 0.245 455 I C 2.136 178.168 176.117 -0.141 0.000 1.097 455 I CA 1.199 62.372 61.300 -0.212 0.000 1.363 455 I CB -0.569 37.339 38.000 -0.154 0.000 1.051 455 I HN 0.377 nan 8.210 nan 0.000 0.413 456 N N 0.235 118.870 118.700 -0.108 0.000 2.120 456 N HA -0.199 4.541 4.740 0.000 0.000 0.188 456 N C 1.935 177.426 175.510 -0.033 0.000 1.024 456 N CA 1.493 54.515 53.050 -0.047 0.000 0.852 456 N CB -0.785 37.698 38.487 -0.008 0.000 1.003 456 N HN 0.447 nan 8.380 nan 0.000 0.424 457 c N 0.946 119.511 118.600 -0.059 0.000 2.462 457 c HA 0.139 4.709 4.570 0.000 0.000 0.278 457 c C 2.790 176.878 174.090 -0.004 0.000 1.253 457 c CA 1.215 57.542 56.329 -0.003 0.000 1.713 457 c CB -1.184 41.345 42.510 0.032 0.000 2.049 457 c HN 0.458 nan 8.230 nan 0.000 0.477 458 A N -0.750 122.002 122.820 -0.113 0.000 1.930 458 A HA -0.159 4.161 4.320 0.000 0.000 0.217 458 A C 2.129 179.722 177.584 0.014 0.000 1.175 458 A CA 1.811 53.842 52.037 -0.010 0.000 0.627 458 A CB -0.551 18.385 19.000 -0.107 0.000 0.815 458 A HN 0.844 nan 8.150 nan 0.000 0.443 459 Q N -1.449 118.335 119.800 -0.027 0.000 2.394 459 Q HA 0.108 4.448 4.340 0.000 0.000 0.218 459 Q C 1.064 177.065 176.000 0.001 0.000 0.907 459 Q CA 0.669 56.467 55.803 -0.009 0.000 0.919 459 Q CB 0.282 29.004 28.738 -0.027 0.000 1.051 459 Q HN 0.552 nan 8.270 nan 0.000 0.538 460 K N 0.432 120.831 120.400 -0.001 0.000 2.373 460 K HA 0.150 4.470 4.320 0.000 0.000 0.202 460 K C -0.409 176.204 176.600 0.021 0.000 1.025 460 K CA -0.028 56.264 56.287 0.008 0.000 1.115 460 K CB 0.602 33.104 32.500 0.003 0.000 0.858 460 K HN -0.023 nan 8.250 nan 0.000 0.525 461 K N 0.769 121.187 120.400 0.031 0.000 3.035 461 K HA -0.172 4.148 4.320 0.000 0.000 0.262 461 K C -0.517 176.111 176.600 0.048 0.000 1.024 461 K CA 0.609 56.924 56.287 0.048 0.000 0.748 461 K CB -0.821 31.706 32.500 0.045 0.000 1.247 461 K HN 0.136 nan 8.250 nan 0.000 0.482 462 M N 0.346 119.972 119.600 0.044 0.000 2.055 462 M HA 0.128 4.608 4.480 0.000 0.000 0.346 462 M C 0.502 176.846 176.300 0.073 0.000 1.074 462 M CA -0.399 54.932 55.300 0.050 0.000 1.009 462 M CB 0.587 33.210 32.600 0.038 0.000 1.423 462 M HN 0.164 nan 8.290 nan 0.000 0.410 463 c N 1.279 119.933 118.600 0.089 0.000 3.038 463 c HA 0.200 4.770 4.570 0.000 0.000 0.279 463 c C 1.041 175.207 174.090 0.126 0.000 1.276 463 c CA -0.309 56.092 56.329 0.120 0.000 1.697 463 c CB -0.395 42.193 42.510 0.129 0.000 2.032 463 c HN 0.622 nan 8.230 nan 0.000 0.636 464 K N 0.332 120.798 120.400 0.110 0.000 2.249 464 K HA 0.199 4.519 4.320 0.000 0.000 0.280 464 K C 0.343 177.044 176.600 0.168 0.000 1.033 464 K CA -0.252 56.104 56.287 0.116 0.000 0.946 464 K CB 1.044 33.591 32.500 0.080 0.000 1.005 464 K HN 0.283 nan 8.250 nan 0.000 0.469 465 Y N 2.613 122.929 120.300 0.026 0.000 2.170 465 Y HA -0.049 4.501 4.550 0.000 0.000 0.280 465 Y C 0.513 176.493 175.900 0.133 0.000 1.097 465 Y CA 1.452 59.555 58.100 0.004 0.000 1.087 465 Y CB 0.380 38.774 38.460 -0.111 0.000 1.016 465 Y HN 0.581 nan 8.280 nan 0.000 0.485 466 H N 0.000 118.938 119.070 -0.220 0.000 2.539 466 H HA 0.000 4.556 4.556 0.000 0.000 0.296 466 H CA 0.000 55.870 56.048 -0.298 0.000 1.023 466 H CB 0.000 29.540 29.762 -0.370 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496