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 1kko_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIKQALFTAG YSSFYFDDQQ AIKNGAGHDG FIYTGDPVTP GFTSVRQAGE DATA SEQUENCE CVSVQLILEN GAVAVGDCAA VQYSGAGGRD PLFLAEHFIP FLNDHIKPLL DATA SEQUENCE EGRDVDAFLP NARFFDKLRI DGNLLHTAVR YGLSQALLDA TALASGRLKT DATA SEQUENCE EVVcDEWQLP cVPEAIPLFG QSGDDRYIAV DKXILKGVDV LPHALINNVE DATA SEQUENCE EKLGFKGEKL REYVRWLSDR ILSLRSSPRY HPTLHIDVYG TIGLIFDXDP DATA SEQUENCE VRCAEYIASL EKEAQGLPLY IEGPVDAGNK PDQIRXLTAI TKELTRLGSG DATA SEQUENCE VKIVADEWCN TYQDIVDFTD AGSCHXVQIK TPDLGGIHNI VDAVLYCNKH DATA SEQUENCE GXEAYQGGTC NETEISARTC VHVALAARPX RXLIKPGXGF DEGLNIVFNE DATA SEQUENCE XNRTIALLQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 -0.001 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 I N 2.364 122.936 120.570 0.003 0.000 2.471 3 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 3 I C 1.621 177.734 176.117 -0.008 0.000 1.079 3 I CA 0.201 61.499 61.300 -0.004 0.000 1.398 3 I CB 0.566 38.567 38.000 0.003 0.000 1.403 3 I HN 0.455 nan 8.210 nan 0.000 0.530 4 K N 3.929 124.319 120.400 -0.016 0.000 2.099 4 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 4 K C 0.538 177.127 176.600 -0.019 0.000 1.047 4 K CA 0.826 57.103 56.287 -0.015 0.000 0.963 4 K CB 0.305 32.794 32.500 -0.017 0.000 0.759 4 K HN 0.569 nan 8.250 nan 0.000 0.451 5 Q N -0.755 119.025 119.800 -0.033 0.000 2.345 5 Q HA 0.495 4.835 4.340 -0.000 0.000 0.275 5 Q C -2.137 173.813 176.000 -0.084 0.000 1.063 5 Q CA -0.627 55.148 55.803 -0.045 0.000 0.819 5 Q CB 2.336 31.048 28.738 -0.044 0.000 1.356 5 Q HN 0.151 nan 8.270 nan 0.000 0.418 6 A N 4.179 126.933 122.820 -0.111 0.000 2.331 6 A HA 0.792 5.112 4.320 -0.000 0.000 0.320 6 A C -1.428 175.955 177.584 -0.335 0.000 1.138 6 A CA -0.550 51.341 52.037 -0.244 0.000 0.790 6 A CB 0.816 19.677 19.000 -0.232 0.000 1.206 6 A HN 0.683 nan 8.150 nan 0.000 0.470 7 L N 1.639 122.583 121.223 -0.465 0.000 2.381 7 L HA 0.643 4.982 4.340 -0.000 0.000 0.268 7 L C -1.514 175.023 176.870 -0.556 0.000 0.997 7 L CA -0.419 54.204 54.840 -0.362 0.000 0.818 7 L CB 2.078 44.036 42.059 -0.169 0.000 1.310 7 L HN 0.680 nan 8.230 nan 0.000 0.416 8 F N 0.444 120.405 119.950 0.018 0.000 2.493 8 F HA 0.554 5.081 4.527 -0.000 0.000 0.329 8 F C 0.265 176.077 175.800 0.019 0.000 1.126 8 F CA -0.701 57.317 58.000 0.030 0.000 0.937 8 F CB 2.349 41.383 39.000 0.058 0.000 1.146 8 F HN 0.308 nan 8.300 nan 0.000 0.442 9 T N 0.148 114.806 114.554 0.172 0.000 2.881 9 T HA 0.828 5.178 4.350 -0.000 0.000 0.290 9 T C -0.366 174.373 174.700 0.066 0.000 1.000 9 T CA -0.952 61.201 62.100 0.088 0.000 0.978 9 T CB 1.565 70.455 68.868 0.037 0.000 0.997 9 T HN 0.794 nan 8.240 nan 0.000 0.443 10 A N 2.197 125.030 122.820 0.022 0.000 2.445 10 A HA 0.778 5.098 4.320 -0.000 0.000 0.242 10 A C 0.819 178.351 177.584 -0.087 0.000 1.075 10 A CA 0.197 52.211 52.037 -0.039 0.000 0.777 10 A CB -0.250 18.700 19.000 -0.084 0.000 1.013 10 A HN 1.593 nan 8.150 nan 0.000 0.493 11 G N -0.494 108.227 108.800 -0.132 0.000 2.663 11 G HA2 0.540 4.500 3.960 -0.000 0.000 0.299 11 G HA3 0.540 4.500 3.960 -0.000 0.000 0.299 11 G C -1.764 172.972 174.900 -0.273 0.000 1.372 11 G CA -0.550 44.446 45.100 -0.174 0.000 0.781 11 G HN 0.496 nan 8.290 nan 0.000 0.491 12 Y N 1.034 121.324 120.300 -0.016 0.000 2.342 12 Y HA 0.552 5.102 4.550 -0.000 0.000 0.334 12 Y C 1.213 177.072 175.900 -0.068 0.000 1.067 12 Y CA -0.514 57.552 58.100 -0.057 0.000 1.128 12 Y CB 1.932 40.345 38.460 -0.079 0.000 1.200 12 Y HN 0.666 nan 8.280 nan 0.000 0.464 13 S N 0.022 115.752 115.700 0.050 0.000 2.686 13 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 13 S C 0.671 175.234 174.600 -0.063 0.000 1.194 13 S CA -0.662 57.526 58.200 -0.021 0.000 0.990 13 S CB 0.963 64.119 63.200 -0.073 0.000 1.029 13 S HN 0.535 nan 8.310 nan 0.000 0.560 14 S N -0.083 115.593 115.700 -0.041 0.000 2.634 14 S HA 0.383 4.853 4.470 -0.000 0.000 0.221 14 S C -0.648 174.008 174.600 0.093 0.000 0.952 14 S CA -0.252 57.948 58.200 0.000 0.000 0.930 14 S CB -0.860 62.354 63.200 0.023 0.000 0.780 14 S HN 0.575 nan 8.310 nan 0.000 0.498 15 F N -0.667 119.118 119.950 -0.274 0.000 4.112 15 F HA 0.516 5.043 4.527 -0.000 0.000 0.305 15 F C -1.774 173.563 175.800 -0.772 0.000 1.347 15 F CA -1.426 56.409 58.000 -0.275 0.000 0.924 15 F CB 0.729 39.714 39.000 -0.026 0.000 1.862 15 F HN -0.080 nan 8.300 nan 0.000 0.462 16 Y N -0.067 120.033 120.300 -0.332 0.000 2.553 16 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 16 Y C -1.232 174.564 175.900 -0.174 0.000 1.019 16 Y CA -1.220 56.694 58.100 -0.309 0.000 1.032 16 Y CB 1.287 39.522 38.460 -0.375 0.000 1.284 16 Y HN 0.048 nan 8.280 nan 0.000 0.466 17 F N 2.131 122.202 119.950 0.202 0.000 2.424 17 F HA 0.333 4.860 4.527 -0.000 0.000 0.356 17 F C -0.118 175.953 175.800 0.451 0.000 1.110 17 F CA -0.654 57.511 58.000 0.275 0.000 1.161 17 F CB 0.526 39.615 39.000 0.147 0.000 1.115 17 F HN 0.319 nan 8.300 nan 0.000 0.507 18 D N 1.608 122.350 120.400 0.570 0.000 2.362 18 D HA 0.093 4.733 4.640 -0.000 0.000 0.247 18 D C -0.813 175.546 176.300 0.098 0.000 1.050 18 D CA -0.484 53.727 54.000 0.350 0.000 0.839 18 D CB 1.720 42.685 40.800 0.274 0.000 1.283 18 D HN 0.337 nan 8.370 nan 0.000 0.477 19 D N 1.747 121.899 120.400 -0.413 0.000 2.435 19 D HA -0.035 4.605 4.640 -0.000 0.000 0.230 19 D C 0.966 177.043 176.300 -0.371 0.000 1.215 19 D CA 0.159 53.651 54.000 -0.846 0.000 0.947 19 D CB 0.627 40.873 40.800 -0.924 0.000 1.048 19 D HN 0.349 nan 8.370 nan 0.000 0.512 20 Q N 2.433 122.112 119.800 -0.202 0.000 2.135 20 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 20 Q C 1.469 177.312 176.000 -0.261 0.000 0.981 20 Q CA 1.408 57.055 55.803 -0.261 0.000 0.856 20 Q CB 0.272 28.785 28.738 -0.374 0.000 0.902 20 Q HN 0.408 nan 8.270 nan 0.000 0.425 21 Q N 0.015 119.685 119.800 -0.216 0.000 2.050 21 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 21 Q C 1.775 177.673 176.000 -0.169 0.000 0.980 21 Q CA 1.986 57.693 55.803 -0.160 0.000 0.840 21 Q CB -0.477 28.192 28.738 -0.114 0.000 0.898 21 Q HN 0.445 nan 8.270 nan 0.000 0.424 22 A N -0.028 122.665 122.820 -0.211 0.000 1.933 22 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 22 A C 2.116 179.566 177.584 -0.222 0.000 1.175 22 A CA 1.436 53.359 52.037 -0.189 0.000 0.628 22 A CB -0.682 18.199 19.000 -0.197 0.000 0.814 22 A HN 0.477 nan 8.150 nan 0.000 0.444 23 I N -0.649 119.728 120.570 -0.322 0.000 2.252 23 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 23 I C 2.408 178.394 176.117 -0.218 0.000 1.102 23 I CA 1.421 62.491 61.300 -0.384 0.000 1.385 23 I CB -0.251 37.422 38.000 -0.545 0.000 1.064 23 I HN 0.251 nan 8.210 nan 0.000 0.414 24 K N 0.830 121.114 120.400 -0.194 0.000 2.097 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 24 K C 1.645 178.191 176.600 -0.089 0.000 1.049 24 K CA 1.554 57.763 56.287 -0.131 0.000 0.933 24 K CB -0.372 32.057 32.500 -0.119 0.000 0.717 24 K HN 0.445 nan 8.250 nan 0.000 0.442 25 N N -0.384 118.261 118.700 -0.091 0.000 2.519 25 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 25 N C 0.765 176.248 175.510 -0.045 0.000 1.062 25 N CA 0.555 53.569 53.050 -0.061 0.000 0.910 25 N CB 0.228 38.679 38.487 -0.061 0.000 0.958 25 N HN 0.373 nan 8.380 nan 0.000 0.445 26 G N 0.005 108.776 108.800 -0.048 0.000 2.148 26 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.157 26 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.157 26 G C 0.093 175.003 174.900 0.018 0.000 1.012 26 G CA -0.197 44.895 45.100 -0.013 0.000 0.677 26 G HN 0.458 nan 8.290 nan 0.000 0.506 27 A N 0.387 123.206 122.820 -0.001 0.000 2.584 27 A HA 0.545 4.865 4.320 -0.000 0.000 0.239 27 A C 1.406 179.112 177.584 0.203 0.000 1.043 27 A CA 1.470 53.547 52.037 0.067 0.000 0.756 27 A CB 0.160 19.164 19.000 0.006 0.000 0.963 27 A HN 1.828 nan 8.150 nan 0.000 0.511 28 G N 1.189 110.084 108.800 0.158 0.000 2.588 28 G HA2 0.539 4.499 3.960 -0.000 0.000 0.278 28 G HA3 0.539 4.499 3.960 -0.000 0.000 0.278 28 G C -0.035 174.983 174.900 0.198 0.000 1.307 28 G CA 0.130 45.310 45.100 0.134 0.000 1.016 28 G HN 1.268 nan 8.290 nan 0.000 0.503 29 H N -1.584 117.473 119.070 -0.022 0.000 2.985 29 H HA 0.570 5.126 4.556 -0.000 0.000 0.360 29 H C -2.075 173.190 175.328 -0.105 0.000 1.221 29 H CA -0.827 55.131 56.048 -0.150 0.000 1.121 29 H CB 2.572 32.101 29.762 -0.389 0.000 1.854 29 H HN 0.429 nan 8.280 nan 0.000 0.551 30 D N 0.578 120.953 120.400 -0.041 0.000 2.402 30 D HA 0.339 4.979 4.640 -0.000 0.000 0.252 30 D C 0.994 177.314 176.300 0.032 0.000 1.294 30 D CA 1.036 55.009 54.000 -0.044 0.000 0.948 30 D CB 1.027 41.805 40.800 -0.037 0.000 1.202 30 D HN 1.090 nan 8.370 nan 0.000 0.561 31 G N 3.425 112.280 108.800 0.093 0.000 2.591 31 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.298 31 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.298 31 G C 0.736 175.687 174.900 0.085 0.000 1.195 31 G CA 0.451 45.609 45.100 0.097 0.000 0.989 31 G HN 0.503 nan 8.290 nan 0.000 0.551 32 F N 1.482 121.352 119.950 -0.132 0.000 2.789 32 F HA 0.402 4.929 4.527 -0.000 0.000 0.300 32 F C 1.145 176.776 175.800 -0.281 0.000 1.132 32 F CA -0.244 57.613 58.000 -0.238 0.000 1.404 32 F CB 0.255 39.106 39.000 -0.247 0.000 1.114 32 F HN 0.178 nan 8.300 nan 0.000 0.584 33 I N 1.070 121.560 120.570 -0.134 0.000 2.342 33 I HA 0.058 4.228 4.170 -0.000 0.000 0.291 33 I C -0.512 175.505 176.117 -0.167 0.000 1.010 33 I CA -0.800 60.426 61.300 -0.123 0.000 1.308 33 I CB -0.184 37.814 38.000 -0.003 0.000 1.400 33 I HN -0.130 nan 8.210 nan 0.000 0.488 34 Y N 4.347 124.616 120.300 -0.052 0.000 2.319 34 Y HA 0.250 4.800 4.550 -0.000 0.000 0.328 34 Y C 1.433 177.336 175.900 0.006 0.000 1.133 34 Y CA -0.136 57.957 58.100 -0.011 0.000 1.265 34 Y CB 1.025 39.461 38.460 -0.041 0.000 1.218 34 Y HN 0.628 nan 8.280 nan 0.000 0.508 35 T N -0.186 114.476 114.554 0.181 0.000 2.884 35 T HA 0.789 5.139 4.350 -0.000 0.000 0.277 35 T C 0.515 175.266 174.700 0.085 0.000 0.976 35 T CA -0.163 61.995 62.100 0.097 0.000 0.956 35 T CB 1.239 70.137 68.868 0.051 0.000 1.113 35 T HN 1.259 nan 8.240 nan 0.000 0.554 36 G N 0.545 109.377 108.800 0.053 0.000 2.782 36 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.228 36 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.228 36 G C -1.281 173.642 174.900 0.039 0.000 1.372 36 G CA -0.344 44.778 45.100 0.037 0.000 0.862 36 G HN 0.951 nan 8.290 nan 0.000 0.547 37 D N 1.620 122.035 120.400 0.026 0.000 2.193 37 D HA 0.606 5.246 4.640 -0.000 0.000 0.249 37 D C -1.518 174.791 176.300 0.014 0.000 1.034 37 D CA -0.635 53.382 54.000 0.029 0.000 0.902 37 D CB 1.347 42.161 40.800 0.025 0.000 1.182 37 D HN 0.381 nan 8.370 nan 0.000 0.436 38 P HA 0.079 nan 4.420 nan 0.000 0.276 38 P C 0.487 177.784 177.300 -0.005 0.000 1.252 38 P CA -0.376 62.721 63.100 -0.005 0.000 0.802 38 P CB 1.161 32.906 31.700 0.075 0.000 1.035 39 V N -3.421 116.465 119.914 -0.046 0.000 3.539 39 V HA 0.194 4.314 4.120 -0.000 0.000 0.262 39 V C 0.602 176.695 176.094 -0.002 0.000 1.381 39 V CA 0.390 62.678 62.300 -0.020 0.000 1.060 39 V CB -0.622 31.180 31.823 -0.036 0.000 0.842 39 V HN 0.380 nan 8.190 nan 0.000 0.445 40 T N 4.661 119.195 114.554 -0.033 0.000 2.832 40 T HA 0.422 4.771 4.350 -0.000 0.000 0.296 40 T C -2.534 172.288 174.700 0.203 0.000 0.968 40 T CA -0.510 61.616 62.100 0.043 0.000 1.107 40 T CB 1.063 69.883 68.868 -0.079 0.000 0.916 40 T HN 0.340 nan 8.240 nan 0.000 0.517 41 P HA 0.199 nan 4.420 nan 0.000 0.264 41 P C 1.096 178.501 177.300 0.175 0.000 1.183 41 P CA 0.681 63.865 63.100 0.140 0.000 0.763 41 P CB 0.311 32.067 31.700 0.092 0.000 0.807 42 G N 1.931 110.791 108.800 0.101 0.000 2.317 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.227 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.227 42 G C -0.018 174.852 174.900 -0.050 0.000 1.042 42 G CA -0.545 44.549 45.100 -0.010 0.000 0.623 42 G HN 0.431 nan 8.290 nan 0.000 0.509 43 F N 2.371 122.322 119.950 0.002 0.000 2.456 43 F HA 0.446 4.973 4.527 -0.000 0.000 0.358 43 F C 1.953 177.768 175.800 0.025 0.000 1.095 43 F CA 1.016 59.028 58.000 0.020 0.000 1.216 43 F CB 1.599 40.620 39.000 0.035 0.000 1.125 43 F HN 0.128 nan 8.300 nan 0.000 0.549 44 T N -2.276 112.382 114.554 0.173 0.000 3.001 44 T HA 0.254 4.604 4.350 -0.000 0.000 0.251 44 T C 0.408 175.197 174.700 0.148 0.000 1.040 44 T CA -0.080 62.096 62.100 0.126 0.000 0.985 44 T CB 0.130 69.040 68.868 0.070 0.000 1.011 44 T HN 0.344 nan 8.240 nan 0.000 0.509 45 S N -0.228 115.601 115.700 0.215 0.000 2.588 45 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 45 S C 0.930 175.683 174.600 0.256 0.000 1.130 45 S CA -0.717 57.600 58.200 0.196 0.000 0.855 45 S CB 2.197 65.502 63.200 0.176 0.000 1.116 45 S HN -0.041 nan 8.310 nan 0.000 0.472 46 V N 1.024 121.035 119.914 0.161 0.000 2.407 46 V HA -0.017 4.103 4.120 -0.000 0.000 0.248 46 V C 1.116 177.310 176.094 0.166 0.000 1.055 46 V CA 1.665 64.011 62.300 0.077 0.000 1.049 46 V CB -0.446 31.390 31.823 0.022 0.000 0.662 46 V HN 0.689 nan 8.190 nan 0.000 0.455 47 R N 0.276 120.921 120.500 0.241 0.000 2.561 47 R HA 0.507 4.847 4.340 -0.000 0.000 0.297 47 R C -1.003 175.478 176.300 0.300 0.000 0.969 47 R CA -0.404 55.858 56.100 0.269 0.000 0.879 47 R CB 1.406 31.790 30.300 0.139 0.000 1.178 47 R HN 0.342 nan 8.270 nan 0.000 0.445 48 Q N 2.121 122.157 119.800 0.393 0.000 2.397 48 Q HA 0.487 4.827 4.340 -0.000 0.000 0.275 48 Q C -0.887 175.341 176.000 0.380 0.000 1.090 48 Q CA -1.070 54.946 55.803 0.354 0.000 0.809 48 Q CB 2.394 31.316 28.738 0.307 0.000 1.362 48 Q HN 0.799 nan 8.270 nan 0.000 0.431 49 A N 1.091 124.092 122.820 0.302 0.000 2.567 49 A HA 0.357 4.677 4.320 -0.000 0.000 0.240 49 A C 0.555 178.121 177.584 -0.031 0.000 1.053 49 A CA 0.650 52.746 52.037 0.099 0.000 0.755 49 A CB -0.198 18.905 19.000 0.171 0.000 0.978 49 A HN 0.724 nan 8.150 nan 0.000 0.507 50 G N 2.007 110.552 108.800 -0.425 0.000 2.406 50 G HA2 0.474 4.434 3.960 -0.000 0.000 0.251 50 G HA3 0.474 4.434 3.960 -0.000 0.000 0.251 50 G C -0.186 174.622 174.900 -0.153 0.000 1.271 50 G CA -0.317 44.426 45.100 -0.594 0.000 0.859 50 G HN 0.806 nan 8.290 nan 0.000 0.540 51 E N -0.238 119.950 120.200 -0.019 0.000 2.336 51 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 51 E C -0.377 176.337 176.600 0.191 0.000 0.906 51 E CA -0.799 55.661 56.400 0.101 0.000 0.781 51 E CB 2.172 31.937 29.700 0.108 0.000 1.261 51 E HN 0.760 nan 8.360 nan 0.000 0.436 52 C N -1.312 118.067 119.300 0.133 0.000 3.285 52 C HA 0.837 5.297 4.460 -0.000 0.000 0.320 52 C C -0.800 174.309 174.990 0.199 0.000 1.411 52 C CA -0.746 58.408 59.018 0.227 0.000 1.429 52 C CB 0.571 28.381 27.740 0.116 0.000 1.812 52 C HN 0.473 nan 8.230 nan 0.000 0.454 53 V N 2.293 122.372 119.914 0.275 0.000 2.443 53 V HA 0.487 4.607 4.120 -0.000 0.000 0.293 53 V C 0.107 176.307 176.094 0.175 0.000 1.021 53 V CA 0.087 62.516 62.300 0.214 0.000 0.848 53 V CB 1.622 33.613 31.823 0.279 0.000 0.998 53 V HN 1.008 nan 8.190 nan 0.000 0.424 54 S N 3.647 119.420 115.700 0.123 0.000 2.545 54 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 54 S C -0.110 174.545 174.600 0.091 0.000 1.299 54 S CA -0.399 57.845 58.200 0.074 0.000 1.048 54 S CB 1.387 64.603 63.200 0.026 0.000 0.938 54 S HN 0.487 nan 8.310 nan 0.000 0.496 55 V N 4.482 124.415 119.914 0.033 0.000 2.398 55 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 55 V C -0.156 175.853 176.094 -0.141 0.000 1.026 55 V CA -0.581 61.671 62.300 -0.080 0.000 0.868 55 V CB 1.291 33.108 31.823 -0.010 0.000 0.982 55 V HN 0.801 nan 8.190 nan 0.000 0.443 56 Q N 4.873 124.540 119.800 -0.221 0.000 2.340 56 Q HA 0.666 5.006 4.340 -0.000 0.000 0.268 56 Q C -1.408 174.478 176.000 -0.190 0.000 1.031 56 Q CA -0.583 55.122 55.803 -0.163 0.000 0.804 56 Q CB 2.871 31.534 28.738 -0.125 0.000 1.286 56 Q HN 0.635 nan 8.270 nan 0.000 0.448 57 L N 4.132 125.275 121.223 -0.132 0.000 2.318 57 L HA 0.526 4.866 4.340 -0.000 0.000 0.277 57 L C -0.527 176.297 176.870 -0.077 0.000 1.008 57 L CA -0.570 54.204 54.840 -0.111 0.000 0.846 57 L CB 1.069 43.078 42.059 -0.082 0.000 1.220 57 L HN 0.509 nan 8.230 nan 0.000 0.423 58 I N 4.420 124.947 120.570 -0.071 0.000 2.396 58 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 58 I C 0.206 176.301 176.117 -0.038 0.000 1.056 58 I CA -0.156 61.113 61.300 -0.051 0.000 1.365 58 I CB 0.754 38.725 38.000 -0.048 0.000 1.407 58 I HN 0.423 nan 8.210 nan 0.000 0.509 59 L N 5.693 126.898 121.223 -0.031 0.000 2.431 59 L HA 0.310 4.650 4.340 -0.000 0.000 0.260 59 L C 1.431 178.291 176.870 -0.018 0.000 1.098 59 L CA -0.656 54.171 54.840 -0.021 0.000 0.800 59 L CB 0.631 42.678 42.059 -0.018 0.000 1.210 59 L HN 0.583 nan 8.230 nan 0.000 0.465 60 E N 0.911 121.103 120.200 -0.013 0.000 2.160 60 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 60 E C 1.110 177.703 176.600 -0.011 0.000 0.991 60 E CA 1.428 57.821 56.400 -0.011 0.000 0.810 60 E CB -0.126 29.569 29.700 -0.008 0.000 0.742 60 E HN 0.644 nan 8.360 nan 0.000 0.466 61 N N -0.218 118.475 118.700 -0.012 0.000 2.461 61 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 61 N C 1.141 176.643 175.510 -0.014 0.000 1.134 61 N CA 0.982 54.025 53.050 -0.012 0.000 0.878 61 N CB 0.519 39.000 38.487 -0.011 0.000 0.972 61 N HN 0.195 nan 8.380 nan 0.000 0.456 62 G N -1.370 107.420 108.800 -0.017 0.000 2.199 62 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 62 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 62 G C 0.305 175.191 174.900 -0.023 0.000 0.982 62 G CA 0.222 45.311 45.100 -0.019 0.000 0.632 62 G HN 0.827 nan 8.290 nan 0.000 0.529 63 A N -0.408 122.397 122.820 -0.024 0.000 2.425 63 A HA 0.649 4.969 4.320 -0.000 0.000 0.242 63 A C 0.347 177.910 177.584 -0.035 0.000 1.077 63 A CA 0.662 52.682 52.037 -0.029 0.000 0.781 63 A CB 0.967 19.949 19.000 -0.029 0.000 1.020 63 A HN 1.205 nan 8.150 nan 0.000 0.494 64 V N 1.667 121.556 119.914 -0.041 0.000 2.376 64 V HA 0.543 4.663 4.120 -0.000 0.000 0.287 64 V C 0.545 176.604 176.094 -0.057 0.000 1.015 64 V CA -0.247 62.023 62.300 -0.050 0.000 0.834 64 V CB 0.777 32.570 31.823 -0.049 0.000 1.001 64 V HN 1.158 nan 8.190 nan 0.000 0.428 65 A N 4.976 127.759 122.820 -0.062 0.000 2.327 65 A HA 0.861 5.181 4.320 -0.000 0.000 0.283 65 A C -0.129 177.407 177.584 -0.079 0.000 1.127 65 A CA -0.347 51.648 52.037 -0.070 0.000 0.810 65 A CB 1.183 20.146 19.000 -0.062 0.000 1.066 65 A HN 1.470 nan 8.150 nan 0.000 0.492 66 V N -0.504 119.360 119.914 -0.084 0.000 2.876 66 V HA 1.023 5.143 4.120 -0.000 0.000 0.312 66 V C -0.030 176.009 176.094 -0.091 0.000 1.085 66 V CA 0.081 62.331 62.300 -0.083 0.000 0.945 66 V CB 1.488 33.268 31.823 -0.072 0.000 1.017 66 V HN 1.755 nan 8.190 nan 0.000 0.428 67 G N 1.065 109.815 108.800 -0.083 0.000 2.698 67 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 67 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 67 G C -2.343 172.512 174.900 -0.075 0.000 1.437 67 G CA -0.540 44.500 45.100 -0.101 0.000 0.852 67 G HN 0.704 nan 8.290 nan 0.000 0.499 68 D N -0.189 120.145 120.400 -0.110 0.000 2.502 68 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 68 D C -0.187 176.070 176.300 -0.071 0.000 1.092 68 D CA -0.080 53.887 54.000 -0.055 0.000 0.839 68 D CB 1.712 42.490 40.800 -0.037 0.000 1.264 68 D HN 0.427 nan 8.370 nan 0.000 0.511 69 C N 2.444 121.733 119.300 -0.018 0.000 2.566 69 C HA 0.760 5.220 4.460 -0.000 0.000 0.393 69 C C 0.684 175.573 174.990 -0.169 0.000 1.309 69 C CA -0.282 58.654 59.018 -0.137 0.000 1.801 69 C CB -1.190 26.458 27.740 -0.153 0.000 2.493 69 C HN 0.620 nan 8.230 nan 0.000 0.575 70 A N 2.678 125.401 122.820 -0.162 0.000 2.606 70 A HA 0.963 5.283 4.320 -0.000 0.000 0.293 70 A C -0.896 176.637 177.584 -0.084 0.000 1.082 70 A CA -0.147 51.862 52.037 -0.047 0.000 0.685 70 A CB 1.120 20.184 19.000 0.107 0.000 1.284 70 A HN 1.393 nan 8.150 nan 0.000 0.408 71 A N 0.029 122.881 122.820 0.054 0.000 2.527 71 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 71 A C 0.095 177.797 177.584 0.197 0.000 1.117 71 A CA -0.007 52.107 52.037 0.128 0.000 0.723 71 A CB 0.794 19.953 19.000 0.265 0.000 1.313 71 A HN 2.343 nan 8.150 nan 0.000 0.411 72 V N -0.093 119.910 119.914 0.148 0.000 3.051 72 V HA 0.205 4.325 4.120 -0.000 0.000 0.306 72 V C 1.410 177.624 176.094 0.200 0.000 1.083 72 V CA 0.796 63.162 62.300 0.110 0.000 1.104 72 V CB 0.617 32.479 31.823 0.064 0.000 1.027 72 V HN 1.122 nan 8.190 nan 0.000 0.483 73 Q N 1.605 121.427 119.800 0.038 0.000 2.045 73 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 73 Q C 0.420 176.462 176.000 0.070 0.000 0.991 73 Q CA 2.165 57.942 55.803 -0.043 0.000 0.851 73 Q CB -0.166 28.361 28.738 -0.352 0.000 0.911 73 Q HN 0.873 nan 8.270 nan 0.000 0.418 74 Y N 1.335 121.789 120.300 0.256 0.000 2.826 74 Y HA 0.309 4.859 4.550 -0.000 0.000 0.371 74 Y C -0.080 175.949 175.900 0.215 0.000 1.252 74 Y CA -0.519 57.707 58.100 0.209 0.000 1.813 74 Y CB -0.006 38.522 38.460 0.113 0.000 1.913 74 Y HN -0.059 nan 8.280 nan 0.000 0.447 75 S N 0.445 116.407 115.700 0.437 0.000 2.572 75 S HA 0.366 4.836 4.470 -0.000 0.000 0.279 75 S C 1.345 176.136 174.600 0.317 0.000 1.341 75 S CA 0.539 58.927 58.200 0.313 0.000 1.043 75 S CB 0.655 63.983 63.200 0.212 0.000 0.887 75 S HN 0.969 nan 8.310 nan 0.000 0.516 76 G N 0.965 109.875 108.800 0.184 0.000 2.184 76 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.264 76 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.264 76 G C 0.131 175.093 174.900 0.102 0.000 0.975 76 G CA 0.125 45.321 45.100 0.161 0.000 0.642 76 G HN 1.151 nan 8.290 nan 0.000 0.536 77 A N -0.458 122.407 122.820 0.075 0.000 2.295 77 A HA 0.841 5.161 4.320 -0.000 0.000 0.318 77 A C 1.756 179.243 177.584 -0.161 0.000 1.134 77 A CA 0.821 52.846 52.037 -0.020 0.000 0.827 77 A CB 0.791 19.788 19.000 -0.005 0.000 1.136 77 A HN 2.210 nan 8.150 nan 0.000 0.493 78 G N -0.180 108.411 108.800 -0.348 0.000 2.283 78 G HA2 0.164 4.124 3.960 -0.000 0.000 0.280 78 G HA3 0.164 4.124 3.960 -0.000 0.000 0.280 78 G C 1.544 176.016 174.900 -0.714 0.000 1.029 78 G CA 1.300 45.818 45.100 -0.970 0.000 0.840 78 G HN 2.797 nan 8.290 nan 0.000 0.505 79 G N -1.888 106.798 108.800 -0.191 0.000 2.176 79 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 79 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 79 G C 0.587 175.480 174.900 -0.011 0.000 0.979 79 G CA 0.951 46.077 45.100 0.044 0.000 0.641 79 G HN 0.996 nan 8.290 nan 0.000 0.530 80 R N 0.526 120.989 120.500 -0.061 0.000 2.637 80 R HA 0.439 4.779 4.340 -0.000 0.000 0.269 80 R C -0.060 176.210 176.300 -0.051 0.000 1.089 80 R CA -0.547 55.521 56.100 -0.054 0.000 1.177 80 R CB 0.295 30.573 30.300 -0.037 0.000 1.091 80 R HN 0.184 nan 8.270 nan 0.000 0.540 81 D N 1.428 121.752 120.400 -0.127 0.000 2.361 81 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 81 D C -2.107 174.158 176.300 -0.060 0.000 1.200 81 D CA -1.202 52.659 54.000 -0.231 0.000 0.915 81 D CB 0.197 40.568 40.800 -0.715 0.000 1.170 81 D HN 0.178 nan 8.370 nan 0.000 0.444 82 P HA 0.101 nan 4.420 nan 0.000 0.273 82 P C -0.244 177.124 177.300 0.113 0.000 1.250 82 P CA -0.499 62.664 63.100 0.105 0.000 0.793 82 P CB 0.304 32.066 31.700 0.103 0.000 1.011 83 L N -1.010 120.094 121.223 -0.198 0.000 2.492 83 L HA 0.329 4.669 4.340 -0.000 0.000 0.280 83 L C -0.427 176.169 176.870 -0.457 0.000 1.240 83 L CA -0.055 54.365 54.840 -0.700 0.000 0.831 83 L CB -0.236 40.997 42.059 -1.376 0.000 1.100 83 L HN 0.144 nan 8.230 nan 0.000 0.505 84 F N 3.831 123.284 119.950 -0.827 0.000 2.382 84 F HA 0.584 5.111 4.527 -0.000 0.000 0.361 84 F C -1.003 174.693 175.800 -0.173 0.000 1.109 84 F CA -0.705 57.039 58.000 -0.427 0.000 1.031 84 F CB 0.987 39.729 39.000 -0.431 0.000 1.234 84 F HN 0.347 nan 8.300 nan 0.000 0.445 85 L N 6.448 127.401 121.223 -0.450 0.000 2.322 85 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 85 L C 1.131 177.783 176.870 -0.363 0.000 1.014 85 L CA -0.738 53.925 54.840 -0.294 0.000 0.815 85 L CB 1.828 43.780 42.059 -0.179 0.000 1.247 85 L HN 0.757 nan 8.230 nan 0.000 0.421 86 A N 2.222 124.871 122.820 -0.285 0.000 1.978 86 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 86 A C 2.270 179.776 177.584 -0.130 0.000 1.170 86 A CA 1.975 53.884 52.037 -0.214 0.000 0.636 86 A CB -0.542 18.375 19.000 -0.138 0.000 0.810 86 A HN 0.925 nan 8.150 nan 0.000 0.448 87 E N -1.211 118.915 120.200 -0.122 0.000 2.086 87 E HA -0.332 4.018 4.350 -0.000 0.000 0.200 87 E C 2.079 178.610 176.600 -0.115 0.000 1.012 87 E CA 3.213 59.555 56.400 -0.097 0.000 0.812 87 E CB -1.813 27.835 29.700 -0.087 0.000 0.743 87 E HN 1.163 nan 8.360 nan 0.000 0.453 88 H N -2.044 116.920 119.070 -0.177 0.000 2.372 88 H HA 0.331 4.887 4.556 -0.000 0.000 0.301 88 H C 2.077 177.202 175.328 -0.338 0.000 1.065 88 H CA 1.343 57.220 56.048 -0.286 0.000 1.364 88 H CB -0.413 29.088 29.762 -0.435 0.000 1.406 88 H HN 0.449 nan 8.280 nan 0.000 0.521 89 F N 0.144 119.941 119.950 -0.254 0.000 2.456 89 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 89 F C 2.293 178.045 175.800 -0.079 0.000 1.104 89 F CA 0.352 58.234 58.000 -0.197 0.000 1.435 89 F CB 0.155 38.925 39.000 -0.382 0.000 1.078 89 F HN 0.258 nan 8.300 nan 0.000 0.546 90 I N 1.057 121.656 120.570 0.047 0.000 2.127 90 I HA -0.190 3.980 4.170 -0.000 0.000 0.241 90 I C -0.278 175.845 176.117 0.011 0.000 1.075 90 I CA 1.782 63.099 61.300 0.028 0.000 1.334 90 I CB -2.497 35.520 38.000 0.029 0.000 1.040 90 I HN 0.024 nan 8.210 nan 0.000 0.405 91 P HA -0.198 nan 4.420 nan 0.000 0.216 91 P C 2.002 179.284 177.300 -0.030 0.000 1.153 91 P CA 1.350 64.439 63.100 -0.018 0.000 0.848 91 P CB -0.286 31.397 31.700 -0.027 0.000 0.787 92 F N 0.491 120.368 119.950 -0.122 0.000 2.095 92 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 92 F C 2.007 177.781 175.800 -0.043 0.000 1.104 92 F CA 1.593 59.566 58.000 -0.045 0.000 1.232 92 F CB -0.937 38.034 39.000 -0.048 0.000 0.987 92 F HN -0.269 nan 8.300 nan 0.000 0.475 93 L N 0.104 121.363 121.223 0.060 0.000 2.056 93 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 93 L C 2.299 178.985 176.870 -0.307 0.000 1.078 93 L CA 1.163 55.795 54.840 -0.347 0.000 0.749 93 L CB -0.883 40.527 42.059 -1.081 0.000 0.901 93 L HN 0.165 nan 8.230 nan 0.000 0.433 94 N N -0.001 118.616 118.700 -0.138 0.000 2.120 94 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 94 N C 1.426 176.911 175.510 -0.041 0.000 1.024 94 N CA 1.398 54.478 53.050 0.051 0.000 0.852 94 N CB -0.259 38.270 38.487 0.071 0.000 1.003 94 N HN 0.324 nan 8.380 nan 0.000 0.424 95 D N -0.423 119.856 120.400 -0.202 0.000 2.103 95 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 95 D C 1.469 177.562 176.300 -0.345 0.000 0.978 95 D CA 1.207 55.002 54.000 -0.341 0.000 0.829 95 D CB -0.247 40.179 40.800 -0.623 0.000 0.981 95 D HN 0.508 nan 8.370 nan 0.000 0.464 96 H N -1.249 117.683 119.070 -0.231 0.000 2.639 96 H HA 0.220 4.776 4.556 -0.000 0.000 0.267 96 H C 1.367 176.656 175.328 -0.066 0.000 0.958 96 H CA 0.017 55.922 56.048 -0.238 0.000 1.221 96 H CB 1.093 30.504 29.762 -0.585 0.000 1.446 96 H HN 0.007 nan 8.280 nan 0.000 0.512 97 I N 0.180 120.806 120.570 0.093 0.000 3.718 97 I HA -0.032 4.138 4.170 -0.000 0.000 0.297 97 I C 2.132 178.434 176.117 0.308 0.000 1.220 97 I CA 0.482 61.926 61.300 0.241 0.000 1.381 97 I CB -0.516 37.597 38.000 0.187 0.000 1.238 97 I HN 0.086 nan 8.210 nan 0.000 0.448 98 K N 2.014 122.607 120.400 0.322 0.000 2.059 98 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 98 K C -0.761 175.950 176.600 0.184 0.000 1.050 98 K CA 2.162 58.633 56.287 0.306 0.000 0.927 98 K CB -0.803 31.867 32.500 0.282 0.000 0.714 98 K HN 0.147 nan 8.250 nan 0.000 0.447 99 P HA -0.096 nan 4.420 nan 0.000 0.223 99 P C 0.809 178.189 177.300 0.133 0.000 1.151 99 P CA 1.027 64.193 63.100 0.111 0.000 0.787 99 P CB 0.082 31.832 31.700 0.083 0.000 0.788 100 L N -2.197 119.157 121.223 0.218 0.000 2.418 100 L HA 0.027 4.367 4.340 -0.000 0.000 0.218 100 L C 2.042 179.095 176.870 0.304 0.000 1.125 100 L CA 0.626 55.625 54.840 0.265 0.000 0.835 100 L CB -0.396 41.944 42.059 0.469 0.000 0.953 100 L HN -0.009 nan 8.230 nan 0.000 0.454 101 L N -1.083 120.301 121.223 0.267 0.000 2.286 101 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 101 L C 0.778 177.705 176.870 0.095 0.000 1.068 101 L CA 0.146 55.103 54.840 0.194 0.000 0.811 101 L CB 0.111 42.243 42.059 0.123 0.000 0.989 101 L HN 0.111 nan 8.230 nan 0.000 0.467 102 E N 0.489 120.732 120.200 0.073 0.000 2.376 102 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 102 E C 0.860 177.476 176.600 0.027 0.000 1.009 102 E CA 0.648 57.069 56.400 0.035 0.000 0.902 102 E CB 0.503 30.221 29.700 0.029 0.000 0.972 102 E HN 0.368 nan 8.360 nan 0.000 0.439 103 G N 3.433 112.241 108.800 0.013 0.000 2.199 103 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.254 103 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.254 103 G C 0.428 175.326 174.900 -0.002 0.000 0.982 103 G CA 0.353 45.455 45.100 0.003 0.000 0.632 103 G HN 0.544 nan 8.290 nan 0.000 0.529 104 R N 1.307 121.813 120.500 0.009 0.000 2.438 104 R HA 0.365 4.705 4.340 -0.000 0.000 0.287 104 R C -0.390 175.914 176.300 0.006 0.000 1.077 104 R CA -0.251 55.850 56.100 0.001 0.000 1.034 104 R CB 0.351 30.674 30.300 0.039 0.000 0.993 104 R HN 0.234 nan 8.270 nan 0.000 0.459 105 D N 3.276 123.671 120.400 -0.009 0.000 2.350 105 D HA 0.057 4.697 4.640 -0.000 0.000 0.249 105 D C 0.428 176.739 176.300 0.019 0.000 1.119 105 D CA -0.031 53.968 54.000 -0.000 0.000 0.886 105 D CB 1.330 42.123 40.800 -0.012 0.000 1.195 105 D HN 0.457 nan 8.370 nan 0.000 0.437 106 V N 0.539 120.471 119.914 0.030 0.000 3.159 106 V HA 0.165 4.285 4.120 -0.000 0.000 0.333 106 V C 0.864 176.991 176.094 0.055 0.000 1.424 106 V CA -0.368 61.966 62.300 0.056 0.000 1.125 106 V CB 0.584 32.442 31.823 0.058 0.000 1.075 106 V HN 0.275 nan 8.190 nan 0.000 0.482 107 D N 2.645 123.067 120.400 0.035 0.000 2.218 107 D HA 0.114 4.754 4.640 -0.000 0.000 0.204 107 D C 1.091 177.422 176.300 0.052 0.000 0.976 107 D CA 1.809 55.830 54.000 0.034 0.000 0.853 107 D CB 0.294 41.105 40.800 0.018 0.000 0.939 107 D HN 0.749 nan 8.370 nan 0.000 0.481 108 A N -1.169 121.687 122.820 0.060 0.000 2.386 108 A HA 0.496 4.816 4.320 -0.000 0.000 0.308 108 A C -0.055 177.623 177.584 0.157 0.000 1.128 108 A CA -0.639 51.451 52.037 0.087 0.000 0.789 108 A CB 1.158 20.177 19.000 0.031 0.000 1.325 108 A HN 0.025 nan 8.150 nan 0.000 0.437 109 F N 0.414 120.376 119.950 0.020 0.000 2.419 109 F HA 0.219 4.746 4.527 -0.000 0.000 0.283 109 F C 1.423 177.230 175.800 0.011 0.000 1.044 109 F CA 0.931 58.957 58.000 0.043 0.000 1.376 109 F CB -0.289 38.772 39.000 0.101 0.000 1.131 109 F HN 0.455 nan 8.300 nan 0.000 0.585 110 L N 0.912 121.954 121.223 -0.301 0.000 2.012 110 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 110 L C -0.560 176.065 176.870 -0.409 0.000 1.073 110 L CA 1.631 56.154 54.840 -0.529 0.000 0.748 110 L CB -1.695 40.119 42.059 -0.408 0.000 0.891 110 L HN 0.117 nan 8.230 nan 0.000 0.431 111 P HA -0.134 nan 4.420 nan 0.000 0.215 111 P C 0.964 178.187 177.300 -0.129 0.000 1.153 111 P CA 1.297 64.303 63.100 -0.156 0.000 0.853 111 P CB -0.083 31.553 31.700 -0.106 0.000 0.788 112 N N -0.537 118.095 118.700 -0.114 0.000 2.142 112 N HA -0.100 4.639 4.740 -0.000 0.000 0.186 112 N C 1.753 177.297 175.510 0.056 0.000 1.023 112 N CA 1.550 54.614 53.050 0.023 0.000 0.852 112 N CB -1.065 37.496 38.487 0.123 0.000 0.998 112 N HN 0.048 nan 8.380 nan 0.000 0.424 113 A N 1.631 124.270 122.820 -0.302 0.000 1.902 113 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 113 A C 2.264 179.615 177.584 -0.388 0.000 1.181 113 A CA 1.196 52.960 52.037 -0.456 0.000 0.623 113 A CB -0.426 17.865 19.000 -1.182 0.000 0.818 113 A HN 0.222 nan 8.150 nan 0.000 0.443 114 R N -2.024 118.234 120.500 -0.403 0.000 2.081 114 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 114 R C 2.028 178.301 176.300 -0.045 0.000 1.131 114 R CA 1.534 57.535 56.100 -0.166 0.000 0.960 114 R CB -0.520 29.705 30.300 -0.124 0.000 0.856 114 R HN 0.624 nan 8.270 nan 0.000 0.436 115 F N 0.747 120.586 119.950 -0.186 0.000 2.069 115 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 115 F C 1.660 177.299 175.800 -0.269 0.000 1.113 115 F CA 1.560 59.400 58.000 -0.266 0.000 1.214 115 F CB -0.294 38.455 39.000 -0.419 0.000 0.978 115 F HN -0.145 nan 8.300 nan 0.000 0.474 116 F N 0.423 120.387 119.950 0.023 0.000 2.407 116 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 116 F C 2.150 177.931 175.800 -0.030 0.000 1.097 116 F CA 1.365 59.345 58.000 -0.034 0.000 1.422 116 F CB -0.923 38.165 39.000 0.147 0.000 1.067 116 F HN 0.015 nan 8.300 nan 0.000 0.539 117 D N -0.072 120.418 120.400 0.150 0.000 2.269 117 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 117 D C 1.580 177.918 176.300 0.062 0.000 0.963 117 D CA 1.075 55.175 54.000 0.166 0.000 0.864 117 D CB 0.095 41.066 40.800 0.284 0.000 0.936 117 D HN 0.028 nan 8.370 nan 0.000 0.505 118 K N -0.726 119.646 120.400 -0.046 0.000 2.374 118 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 118 K C -0.230 176.277 176.600 -0.154 0.000 1.040 118 K CA -0.389 55.850 56.287 -0.079 0.000 1.085 118 K CB 0.667 33.117 32.500 -0.083 0.000 0.873 118 K HN 0.034 nan 8.250 nan 0.000 0.539 119 L N 1.913 122.989 121.223 -0.245 0.000 2.490 119 L HA 0.105 4.445 4.340 -0.000 0.000 0.274 119 L C -0.563 176.255 176.870 -0.087 0.000 1.201 119 L CA 0.684 55.355 54.840 -0.280 0.000 0.869 119 L CB 0.349 42.198 42.059 -0.350 0.000 1.123 119 L HN 0.070 nan 8.230 nan 0.000 0.484 120 R N 5.835 126.290 120.500 -0.074 0.000 2.534 120 R HA 0.616 4.956 4.340 -0.000 0.000 0.301 120 R C -1.228 175.064 176.300 -0.014 0.000 0.961 120 R CA -0.825 55.267 56.100 -0.014 0.000 0.871 120 R CB 1.713 32.004 30.300 -0.016 0.000 1.170 120 R HN 0.483 nan 8.270 nan 0.000 0.446 121 I N 3.017 123.598 120.570 0.019 0.000 2.389 121 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 121 I C -0.236 175.874 176.117 -0.012 0.000 0.999 121 I CA -0.395 60.878 61.300 -0.046 0.000 1.129 121 I CB 1.674 39.630 38.000 -0.073 0.000 1.288 121 I HN 0.738 nan 8.210 nan 0.000 0.444 122 D N 5.269 125.645 120.400 -0.040 0.000 2.811 122 D HA -0.202 4.438 4.640 -0.000 0.000 0.231 122 D C 1.236 177.541 176.300 0.008 0.000 1.157 122 D CA 1.511 55.506 54.000 -0.007 0.000 0.716 122 D CB -0.943 39.862 40.800 0.009 0.000 1.077 122 D HN 1.149 nan 8.370 nan 0.000 0.428 123 G N -1.024 107.779 108.800 0.005 0.000 2.217 123 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 123 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 123 G C 0.116 175.026 174.900 0.016 0.000 0.990 123 G CA 0.195 45.300 45.100 0.008 0.000 0.627 123 G HN 0.414 nan 8.290 nan 0.000 0.522 124 N N 0.565 119.283 118.700 0.030 0.000 2.399 124 N HA 0.566 5.306 4.740 -0.000 0.000 0.295 124 N C 0.519 176.064 175.510 0.057 0.000 1.048 124 N CA -0.521 52.553 53.050 0.041 0.000 0.886 124 N CB 1.616 40.132 38.487 0.048 0.000 1.185 124 N HN 0.275 nan 8.380 nan 0.000 0.487 125 L N 1.556 122.807 121.223 0.047 0.000 2.499 125 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 125 L C 0.792 177.724 176.870 0.104 0.000 1.234 125 L CA -0.203 54.672 54.840 0.058 0.000 0.839 125 L CB 0.329 42.412 42.059 0.040 0.000 1.104 125 L HN 0.280 nan 8.230 nan 0.000 0.500 126 L N 2.657 123.968 121.223 0.147 0.000 2.506 126 L HA -0.008 4.332 4.340 -0.000 0.000 0.281 126 L C 0.892 177.866 176.870 0.174 0.000 1.228 126 L CA -0.084 54.885 54.840 0.216 0.000 0.850 126 L CB -0.104 42.110 42.059 0.260 0.000 1.110 126 L HN 0.534 nan 8.230 nan 0.000 0.496 127 H N 1.979 121.102 119.070 0.089 0.000 3.038 127 H HA -0.090 4.466 4.556 -0.000 0.000 0.338 127 H C 1.100 176.403 175.328 -0.043 0.000 1.041 127 H CA 0.769 56.830 56.048 0.021 0.000 1.394 127 H CB 1.110 30.868 29.762 -0.008 0.000 1.357 127 H HN 0.825 nan 8.280 nan 0.000 0.600 128 T N 1.724 116.259 114.554 -0.031 0.000 2.737 128 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 128 T C 2.114 176.856 174.700 0.069 0.000 1.040 128 T CA 1.238 63.348 62.100 0.016 0.000 1.142 128 T CB -0.417 68.398 68.868 -0.088 0.000 0.861 128 T HN 0.569 nan 8.240 nan 0.000 0.456 129 A N 0.995 123.892 122.820 0.129 0.000 1.933 129 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 129 A C 2.632 180.015 177.584 -0.335 0.000 1.175 129 A CA 1.473 53.312 52.037 -0.331 0.000 0.628 129 A CB -0.972 17.314 19.000 -1.188 0.000 0.814 129 A HN 0.433 nan 8.150 nan 0.000 0.444 130 V N -0.060 119.697 119.914 -0.262 0.000 2.307 130 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 130 V C 2.602 178.731 176.094 0.057 0.000 1.045 130 V CA 2.134 64.386 62.300 -0.080 0.000 1.024 130 V CB -0.797 31.055 31.823 0.049 0.000 0.651 130 V HN 0.524 nan 8.190 nan 0.000 0.449 131 R N -1.268 119.302 120.500 0.117 0.000 2.096 131 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 131 R C 2.330 178.758 176.300 0.213 0.000 1.127 131 R CA 1.871 58.078 56.100 0.179 0.000 0.968 131 R CB -0.526 29.891 30.300 0.194 0.000 0.861 131 R HN 0.555 nan 8.270 nan 0.000 0.440 132 Y N 0.964 121.278 120.300 0.023 0.000 2.097 132 Y HA -0.147 4.403 4.550 -0.000 0.000 0.282 132 Y C 2.368 178.279 175.900 0.019 0.000 1.152 132 Y CA 1.602 59.713 58.100 0.019 0.000 1.136 132 Y CB -0.884 37.549 38.460 -0.044 0.000 0.975 132 Y HN 0.035 nan 8.280 nan 0.000 0.498 133 G N -0.146 108.651 108.800 -0.006 0.000 2.402 133 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.216 133 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.216 133 G C 1.795 176.679 174.900 -0.026 0.000 1.162 133 G CA 0.998 46.048 45.100 -0.084 0.000 0.777 133 G HN 0.435 nan 8.290 nan 0.000 0.539 134 L N 1.525 122.760 121.223 0.021 0.000 2.012 134 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 134 L C 3.355 180.250 176.870 0.042 0.000 1.073 134 L CA 1.702 56.533 54.840 -0.015 0.000 0.748 134 L CB -0.524 41.453 42.059 -0.137 0.000 0.891 134 L HN 0.456 nan 8.230 nan 0.000 0.431 135 S N -0.850 114.927 115.700 0.128 0.000 2.383 135 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 135 S C 1.859 176.593 174.600 0.225 0.000 1.026 135 S CA 0.914 59.288 58.200 0.290 0.000 0.981 135 S CB -0.346 63.084 63.200 0.383 0.000 0.818 135 S HN 0.459 nan 8.310 nan 0.000 0.472 136 Q N 1.395 121.207 119.800 0.020 0.000 2.050 136 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 136 Q C 2.647 178.600 176.000 -0.079 0.000 0.980 136 Q CA 1.633 57.378 55.803 -0.096 0.000 0.840 136 Q CB -0.597 28.013 28.738 -0.214 0.000 0.898 136 Q HN 0.773 nan 8.270 nan 0.000 0.424 137 A N 0.591 123.382 122.820 -0.048 0.000 1.930 137 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 137 A C 2.047 179.627 177.584 -0.006 0.000 1.175 137 A CA 1.055 53.063 52.037 -0.048 0.000 0.627 137 A CB -0.580 18.387 19.000 -0.055 0.000 0.815 137 A HN 0.285 nan 8.150 nan 0.000 0.443 138 L N -1.110 120.164 121.223 0.086 0.000 2.093 138 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 138 L C 2.488 179.464 176.870 0.178 0.000 1.085 138 L CA 0.846 55.803 54.840 0.196 0.000 0.755 138 L CB -0.423 41.840 42.059 0.340 0.000 0.904 138 L HN 0.454 nan 8.230 nan 0.000 0.435 139 L N 0.080 121.265 121.223 -0.064 0.000 2.027 139 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 139 L C 2.013 178.725 176.870 -0.264 0.000 1.074 139 L CA 1.907 56.421 54.840 -0.543 0.000 0.745 139 L CB -0.581 40.958 42.059 -0.867 0.000 0.898 139 L HN 0.169 nan 8.230 nan 0.000 0.433 140 D N -0.676 119.611 120.400 -0.189 0.000 2.144 140 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 140 D C 2.133 178.376 176.300 -0.095 0.000 0.984 140 D CA 1.284 55.190 54.000 -0.157 0.000 0.834 140 D CB 0.042 40.757 40.800 -0.143 0.000 0.955 140 D HN 0.462 nan 8.370 nan 0.000 0.465 141 A N -0.661 122.128 122.820 -0.051 0.000 1.877 141 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 141 A C 2.371 179.953 177.584 -0.004 0.000 1.186 141 A CA 2.199 54.225 52.037 -0.018 0.000 0.620 141 A CB -1.040 17.967 19.000 0.012 0.000 0.822 141 A HN 0.285 nan 8.150 nan 0.000 0.443 142 T N 0.321 114.885 114.554 0.017 0.000 2.746 142 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 142 T C 2.204 176.903 174.700 -0.002 0.000 1.039 142 T CA 1.580 63.700 62.100 0.034 0.000 1.142 142 T CB -0.463 68.460 68.868 0.091 0.000 0.866 142 T HN 0.605 nan 8.240 nan 0.000 0.444 143 A N 1.339 124.132 122.820 -0.045 0.000 1.858 143 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 143 A C 2.265 179.826 177.584 -0.038 0.000 1.190 143 A CA 1.321 53.326 52.037 -0.052 0.000 0.617 143 A CB -0.921 18.017 19.000 -0.104 0.000 0.827 143 A HN 0.476 nan 8.150 nan 0.000 0.443 144 L N -0.823 120.373 121.223 -0.045 0.000 2.275 144 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 144 L C 2.850 179.707 176.870 -0.021 0.000 1.119 144 L CA 0.725 55.543 54.840 -0.036 0.000 0.790 144 L CB -0.325 41.708 42.059 -0.043 0.000 0.919 144 L HN 0.450 nan 8.230 nan 0.000 0.443 145 A N -0.672 122.140 122.820 -0.013 0.000 2.067 145 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 145 A C 2.090 179.674 177.584 -0.001 0.000 1.156 145 A CA 1.422 53.456 52.037 -0.004 0.000 0.683 145 A CB -0.183 18.820 19.000 0.005 0.000 0.808 145 A HN 0.459 nan 8.150 nan 0.000 0.455 146 S N -3.082 112.617 115.700 -0.000 0.000 2.819 146 S HA 0.435 4.905 4.470 -0.000 0.000 0.249 146 S C 1.070 175.672 174.600 0.003 0.000 1.030 146 S CA 0.877 59.080 58.200 0.005 0.000 1.052 146 S CB -0.152 63.055 63.200 0.013 0.000 1.017 146 S HN 1.817 nan 8.310 nan 0.000 0.576 147 G N 1.708 110.506 108.800 -0.003 0.000 2.198 147 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 147 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 147 G C -0.014 174.886 174.900 0.000 0.000 1.025 147 G CA 0.222 45.320 45.100 -0.003 0.000 0.769 147 G HN 0.631 nan 8.290 nan 0.000 0.507 148 R N -1.185 119.314 120.500 -0.002 0.000 2.787 148 R HA 0.720 5.059 4.340 -0.000 0.000 0.271 148 R C 0.759 177.055 176.300 -0.006 0.000 0.993 148 R CA -1.015 55.087 56.100 0.004 0.000 0.993 148 R CB 1.118 31.425 30.300 0.013 0.000 1.155 148 R HN 0.180 nan 8.270 nan 0.000 0.486 149 L N 1.848 123.080 121.223 0.014 0.000 2.439 149 L HA 0.210 4.550 4.340 -0.000 0.000 0.261 149 L C 1.516 178.380 176.870 -0.010 0.000 1.153 149 L CA -0.239 54.613 54.840 0.020 0.000 0.808 149 L CB 0.571 42.699 42.059 0.115 0.000 1.126 149 L HN 0.566 nan 8.230 nan 0.000 0.460 150 K N 0.236 120.554 120.400 -0.136 0.000 2.074 150 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 150 K C 1.993 178.603 176.600 0.017 0.000 1.048 150 K CA 2.031 58.213 56.287 -0.174 0.000 0.926 150 K CB -0.284 31.949 32.500 -0.444 0.000 0.713 150 K HN 0.914 nan 8.250 nan 0.000 0.444 151 T N -0.656 114.049 114.554 0.251 0.000 2.720 151 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 151 T C 1.718 176.464 174.700 0.078 0.000 1.037 151 T CA 1.379 63.568 62.100 0.147 0.000 1.144 151 T CB -0.274 68.653 68.868 0.099 0.000 0.864 151 T HN 0.301 nan 8.240 nan 0.000 0.444 152 E N 0.669 120.915 120.200 0.076 0.000 2.106 152 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 152 E C 2.425 179.073 176.600 0.079 0.000 0.984 152 E CA 0.981 57.419 56.400 0.064 0.000 0.806 152 E CB -0.287 29.443 29.700 0.050 0.000 0.750 152 E HN 0.372 nan 8.360 nan 0.000 0.458 153 V N 0.941 120.893 119.914 0.064 0.000 2.343 153 V HA -0.235 3.884 4.120 -0.000 0.000 0.247 153 V C 2.320 178.532 176.094 0.197 0.000 1.051 153 V CA 1.315 63.671 62.300 0.093 0.000 1.036 153 V CB -0.354 31.483 31.823 0.024 0.000 0.654 153 V HN 0.134 nan 8.190 nan 0.000 0.451 154 V N -1.025 118.990 119.914 0.168 0.000 2.295 154 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 154 V C 2.537 178.824 176.094 0.323 0.000 1.049 154 V CA 2.255 64.716 62.300 0.268 0.000 1.024 154 V CB -0.793 31.018 31.823 -0.019 0.000 0.648 154 V HN 0.637 nan 8.190 nan 0.000 0.447 155 c N 0.083 118.788 118.600 0.176 0.000 2.425 155 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 155 c C 2.526 176.733 174.090 0.196 0.000 1.280 155 c CA 0.878 57.307 56.329 0.166 0.000 1.744 155 c CB -1.080 41.488 42.510 0.097 0.000 1.989 155 c HN 0.604 nan 8.230 nan 0.000 0.491 156 D N 0.570 121.076 120.400 0.176 0.000 2.097 156 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 156 D C 2.148 178.545 176.300 0.161 0.000 0.984 156 D CA 1.164 55.249 54.000 0.142 0.000 0.826 156 D CB -0.496 40.369 40.800 0.109 0.000 0.973 156 D HN 0.604 nan 8.370 nan 0.000 0.460 157 E N -0.789 119.549 120.200 0.230 0.000 2.285 157 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 157 E C 1.523 178.135 176.600 0.020 0.000 0.997 157 E CA 0.295 56.760 56.400 0.109 0.000 0.845 157 E CB 0.107 29.864 29.700 0.095 0.000 0.782 157 E HN 0.444 nan 8.360 nan 0.000 0.491 158 W N 0.697 122.052 121.300 0.091 0.000 3.220 158 W HA 0.146 4.806 4.660 -0.000 0.000 0.328 158 W C -0.044 176.515 176.519 0.065 0.000 1.205 158 W CA 0.011 57.406 57.345 0.085 0.000 1.773 158 W CB 0.525 30.044 29.460 0.098 0.000 1.086 158 W HN 0.057 nan 8.180 nan 0.000 0.622 159 Q N 0.879 120.819 119.800 0.233 0.000 2.453 159 Q HA -0.198 4.142 4.340 -0.000 0.000 0.330 159 Q C -0.629 175.463 176.000 0.153 0.000 1.417 159 Q CA 0.440 56.332 55.803 0.149 0.000 0.902 159 Q CB -1.975 26.822 28.738 0.099 0.000 1.154 159 Q HN 0.260 nan 8.270 nan 0.000 0.395 160 L N 0.223 121.541 121.223 0.159 0.000 2.330 160 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 160 L C -0.861 176.057 176.870 0.081 0.000 1.013 160 L CA -2.120 52.791 54.840 0.118 0.000 0.816 160 L CB 0.818 42.947 42.059 0.117 0.000 1.287 160 L HN 0.016 nan 8.230 nan 0.000 0.435 161 P HA -0.086 nan 4.420 nan 0.000 0.221 161 P C 0.611 177.932 177.300 0.036 0.000 1.150 161 P CA 0.405 63.531 63.100 0.043 0.000 0.800 161 P CB 0.198 31.918 31.700 0.033 0.000 0.787 162 c N -0.500 118.119 118.600 0.033 0.000 4.454 162 c HA -0.085 4.485 4.570 -0.000 0.000 0.301 162 c C 0.637 174.733 174.090 0.010 0.000 1.366 162 c CA -0.387 55.955 56.329 0.022 0.000 2.016 162 c CB -2.813 39.715 42.510 0.029 0.000 1.253 162 c HN 0.096 nan 8.230 nan 0.000 0.770 163 V N 2.339 122.258 119.914 0.008 0.000 2.521 163 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 163 V C -1.359 174.731 176.094 -0.007 0.000 1.034 163 V CA -0.458 61.843 62.300 0.003 0.000 1.045 163 V CB 0.852 32.678 31.823 0.005 0.000 0.974 163 V HN 0.362 nan 8.190 nan 0.000 0.480 164 P HA 0.317 nan 4.420 nan 0.000 0.269 164 P C -0.487 176.798 177.300 -0.025 0.000 1.252 164 P CA 0.202 63.287 63.100 -0.026 0.000 0.780 164 P CB 0.357 32.040 31.700 -0.028 0.000 0.829 165 E N 2.279 122.461 120.200 -0.030 0.000 2.354 165 E HA 0.555 4.905 4.350 -0.000 0.000 0.283 165 E C -1.145 175.439 176.600 -0.026 0.000 0.938 165 E CA -0.958 55.429 56.400 -0.021 0.000 0.777 165 E CB 1.510 31.206 29.700 -0.007 0.000 1.222 165 E HN 0.364 nan 8.360 nan 0.000 0.423 166 A N 4.084 126.891 122.820 -0.022 0.000 2.448 166 A HA 0.383 4.702 4.320 -0.000 0.000 0.239 166 A C -0.162 177.429 177.584 0.012 0.000 1.080 166 A CA -0.066 51.961 52.037 -0.016 0.000 0.779 166 A CB 0.265 19.265 19.000 -0.001 0.000 1.026 166 A HN 0.481 nan 8.150 nan 0.000 0.499 167 I N 1.591 122.176 120.570 0.025 0.000 2.412 167 I HA 0.320 4.490 4.170 -0.000 0.000 0.296 167 I C -2.240 173.924 176.117 0.079 0.000 0.987 167 I CA -2.319 59.009 61.300 0.047 0.000 1.180 167 I CB 1.053 39.080 38.000 0.046 0.000 1.340 167 I HN 0.372 nan 8.210 nan 0.000 0.455 168 P HA 0.225 nan 4.420 nan 0.000 0.264 168 P C -0.723 176.646 177.300 0.115 0.000 1.193 168 P CA 0.041 63.193 63.100 0.087 0.000 0.763 168 P CB 0.479 32.202 31.700 0.040 0.000 0.810 169 L N 3.400 124.716 121.223 0.155 0.000 2.325 169 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 169 L C -0.228 176.780 176.870 0.230 0.000 1.023 169 L CA -0.823 54.133 54.840 0.193 0.000 0.811 169 L CB 0.937 43.123 42.059 0.212 0.000 1.249 169 L HN 0.290 nan 8.230 nan 0.000 0.431 170 F N 1.455 121.425 119.950 0.033 0.000 2.460 170 F HA 0.691 5.218 4.527 -0.000 0.000 0.341 170 F C 0.235 176.052 175.800 0.029 0.000 1.130 170 F CA -1.239 56.736 58.000 -0.041 0.000 0.962 170 F CB 1.419 40.297 39.000 -0.204 0.000 1.171 170 F HN 0.347 nan 8.300 nan 0.000 0.436 171 G N 5.481 114.194 108.800 -0.144 0.000 2.356 171 G HA2 0.486 4.446 3.960 -0.000 0.000 0.298 171 G HA3 0.486 4.446 3.960 -0.000 0.000 0.298 171 G C -1.417 173.148 174.900 -0.559 0.000 1.145 171 G CA -0.672 44.299 45.100 -0.215 0.000 0.850 171 G HN 0.819 nan 8.290 nan 0.000 0.487 172 Q N 0.256 119.797 119.800 -0.431 0.000 2.316 172 Q HA 0.511 4.851 4.340 -0.000 0.000 0.264 172 Q C 0.491 176.357 176.000 -0.223 0.000 0.987 172 Q CA -0.624 54.931 55.803 -0.414 0.000 0.852 172 Q CB 1.968 30.347 28.738 -0.598 0.000 1.287 172 Q HN 0.445 nan 8.270 nan 0.000 0.448 173 S N 2.256 117.870 115.700 -0.143 0.000 2.503 173 S HA 0.326 4.796 4.470 -0.000 0.000 0.217 173 S C 1.181 175.731 174.600 -0.084 0.000 0.999 173 S CA 0.300 58.445 58.200 -0.092 0.000 0.914 173 S CB -0.420 62.752 63.200 -0.046 0.000 0.782 173 S HN 1.278 nan 8.310 nan 0.000 0.520 174 G N 2.217 110.952 108.800 -0.109 0.000 2.575 174 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 174 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 174 G C -0.033 174.844 174.900 -0.037 0.000 1.264 174 G CA 0.313 45.363 45.100 -0.085 0.000 0.935 174 G HN 0.335 nan 8.290 nan 0.000 0.568 175 D N 0.569 120.952 120.400 -0.029 0.000 2.371 175 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 175 D C 1.159 177.428 176.300 -0.053 0.000 0.986 175 D CA 0.872 54.845 54.000 -0.045 0.000 0.899 175 D CB -0.034 40.750 40.800 -0.026 0.000 0.902 175 D HN 0.347 nan 8.370 nan 0.000 0.530 176 D N 0.805 121.187 120.400 -0.030 0.000 3.032 176 D HA -0.025 4.615 4.640 -0.000 0.000 0.241 176 D C 1.556 177.830 176.300 -0.044 0.000 1.196 176 D CA -0.130 53.867 54.000 -0.005 0.000 0.927 176 D CB -0.233 40.580 40.800 0.021 0.000 1.129 176 D HN 0.262 nan 8.370 nan 0.000 0.458 177 R N -0.799 119.598 120.500 -0.172 0.000 2.339 177 R HA -0.082 4.258 4.340 -0.000 0.000 0.199 177 R C 0.416 176.528 176.300 -0.314 0.000 1.018 177 R CA 0.866 56.800 56.100 -0.277 0.000 1.036 177 R CB -0.201 29.777 30.300 -0.536 0.000 0.899 177 R HN 0.247 nan 8.270 nan 0.000 0.473 178 Y N 0.119 120.430 120.300 0.020 0.000 2.447 178 Y HA 0.193 4.743 4.550 -0.000 0.000 0.286 178 Y C 2.259 178.271 175.900 0.187 0.000 1.153 178 Y CA -0.253 57.839 58.100 -0.012 0.000 1.241 178 Y CB -0.039 38.249 38.460 -0.286 0.000 1.284 178 Y HN -0.149 nan 8.280 nan 0.000 0.520 179 I N 0.576 121.295 120.570 0.248 0.000 2.208 179 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 179 I C 2.434 178.622 176.117 0.118 0.000 1.097 179 I CA 1.735 63.139 61.300 0.174 0.000 1.363 179 I CB -1.604 36.468 38.000 0.120 0.000 1.051 179 I HN 0.223 nan 8.210 nan 0.000 0.413 180 A N 0.274 123.135 122.820 0.068 0.000 1.969 180 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 180 A C 2.547 180.078 177.584 -0.088 0.000 1.169 180 A CA 1.291 53.308 52.037 -0.034 0.000 0.635 180 A CB -0.797 18.160 19.000 -0.072 0.000 0.810 180 A HN 0.246 nan 8.150 nan 0.000 0.445 181 V N 0.643 120.592 119.914 0.059 0.000 2.343 181 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 181 V C 2.166 178.280 176.094 0.033 0.000 1.051 181 V CA 2.348 64.694 62.300 0.077 0.000 1.036 181 V CB -0.756 31.239 31.823 0.286 0.000 0.654 181 V HN 0.507 nan 8.190 nan 0.000 0.451 182 D N -0.150 120.308 120.400 0.097 0.000 2.123 182 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 182 D C 1.393 177.698 176.300 0.007 0.000 0.992 182 D CA 0.935 54.969 54.000 0.057 0.000 0.833 182 D CB -0.179 40.681 40.800 0.099 0.000 0.954 182 D HN 0.465 nan 8.370 nan 0.000 0.455 186 L N 1.792 122.953 121.223 -0.103 0.000 2.127 186 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 186 L C 1.538 178.347 176.870 -0.102 0.000 1.089 186 L CA 1.765 56.553 54.840 -0.088 0.000 0.757 186 L CB -0.341 41.702 42.059 -0.026 0.000 0.899 186 L HN 0.213 nan 8.230 nan 0.000 0.434 187 K N -0.234 120.126 120.400 -0.067 0.000 2.437 187 K HA 0.193 4.513 4.320 -0.000 0.000 0.205 187 K C 0.865 177.376 176.600 -0.149 0.000 1.026 187 K CA 0.416 56.656 56.287 -0.077 0.000 1.153 187 K CB 0.542 33.066 32.500 0.039 0.000 0.863 187 K HN 0.281 nan 8.250 nan 0.000 0.502 188 G N 1.782 110.437 108.800 -0.241 0.000 2.305 188 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 188 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 188 G C 0.203 175.112 174.900 0.014 0.000 1.036 188 G CA 0.003 44.917 45.100 -0.310 0.000 0.887 188 G HN 0.157 nan 8.290 nan 0.000 0.505 189 V N 0.524 120.495 119.914 0.096 0.000 2.655 189 V HA 0.070 4.190 4.120 -0.000 0.000 0.300 189 V C 1.588 177.832 176.094 0.251 0.000 1.044 189 V CA 0.472 62.870 62.300 0.163 0.000 1.095 189 V CB 1.018 32.924 31.823 0.138 0.000 0.952 189 V HN 0.431 nan 8.190 nan 0.000 0.485 190 D N 2.593 123.106 120.400 0.189 0.000 2.144 190 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 190 D C 0.315 176.658 176.300 0.072 0.000 0.978 190 D CA 1.253 55.337 54.000 0.141 0.000 0.833 190 D CB 0.328 41.201 40.800 0.122 0.000 0.961 190 D HN 0.379 nan 8.370 nan 0.000 0.470 191 V N 1.121 121.104 119.914 0.114 0.000 2.760 191 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 191 V C -0.195 176.069 176.094 0.284 0.000 1.077 191 V CA -0.939 61.418 62.300 0.096 0.000 0.910 191 V CB 2.581 34.387 31.823 -0.029 0.000 1.008 191 V HN 0.110 nan 8.190 nan 0.000 0.424 192 L N 1.946 123.323 121.223 0.256 0.000 2.838 192 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 192 L C -2.903 174.148 176.870 0.301 0.000 1.040 192 L CA -1.260 53.750 54.840 0.284 0.000 0.906 192 L CB 2.923 45.041 42.059 0.099 0.000 1.501 192 L HN 0.400 nan 8.230 nan 0.000 0.407 193 P HA 0.222 nan 4.420 nan 0.000 0.315 193 P C 0.331 177.758 177.300 0.211 0.000 1.452 193 P CA 0.411 63.620 63.100 0.181 0.000 1.277 193 P CB 0.322 32.117 31.700 0.157 0.000 1.615 194 H N 1.155 120.385 119.070 0.267 0.000 4.884 194 H HA -0.369 4.187 4.556 -0.000 0.000 0.061 194 H C 1.205 176.637 175.328 0.174 0.000 0.590 194 H CA 3.801 59.995 56.048 0.245 0.000 0.961 194 H CB -1.783 27.970 29.762 -0.014 0.000 0.443 194 H HN 0.200 nan 8.280 nan 0.000 0.794 195 A N -0.769 122.203 122.820 0.253 0.000 3.396 195 A HA -0.179 4.141 4.320 -0.000 0.000 0.267 195 A C 1.238 178.841 177.584 0.032 0.000 1.139 195 A CA 1.342 53.394 52.037 0.025 0.000 1.115 195 A CB -2.253 16.664 19.000 -0.139 0.000 1.133 195 A HN 1.778 nan 8.150 nan 0.000 0.920 196 L N -1.103 120.309 121.223 0.314 0.000 3.879 196 L HA -0.175 4.165 4.340 -0.000 0.000 0.481 196 L C -0.079 176.838 176.870 0.078 0.000 1.232 196 L CA 1.055 56.066 54.840 0.286 0.000 0.736 196 L CB -1.111 41.040 42.059 0.153 0.000 1.511 196 L HN 0.574 nan 8.230 nan 0.000 0.830 197 I N 2.593 123.231 120.570 0.114 0.000 2.270 197 I HA 0.131 4.300 4.170 -0.000 0.000 0.300 197 I C 1.267 177.455 176.117 0.118 0.000 1.186 197 I CA 0.420 61.751 61.300 0.051 0.000 1.431 197 I CB -0.485 37.540 38.000 0.042 0.000 1.485 197 I HN 0.681 nan 8.210 nan 0.000 0.650 198 N N 3.593 122.287 118.700 -0.011 0.000 2.200 198 N HA 0.031 4.771 4.740 -0.000 0.000 0.224 198 N C -0.126 175.345 175.510 -0.066 0.000 1.179 198 N CA -0.275 52.720 53.050 -0.091 0.000 0.877 198 N CB 0.401 38.621 38.487 -0.445 0.000 1.072 198 N HN 0.422 nan 8.380 nan 0.000 0.519 199 N N 0.243 118.925 118.700 -0.030 0.000 2.310 199 N HA 0.197 4.937 4.740 -0.000 0.000 0.292 199 N C 0.157 175.662 175.510 -0.009 0.000 1.049 199 N CA -0.355 52.681 53.050 -0.023 0.000 0.849 199 N CB 2.556 41.030 38.487 -0.022 0.000 1.532 199 N HN -0.220 nan 8.380 nan 0.000 0.479 200 V N 2.814 122.722 119.914 -0.010 0.000 2.255 200 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 200 V C 2.180 178.282 176.094 0.013 0.000 1.038 200 V CA 1.360 63.653 62.300 -0.012 0.000 1.008 200 V CB -0.340 31.469 31.823 -0.023 0.000 0.645 200 V HN 0.664 nan 8.190 nan 0.000 0.449 201 E N -0.053 120.159 120.200 0.021 0.000 2.077 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 201 E C 2.186 178.815 176.600 0.048 0.000 0.989 201 E CA 1.118 57.545 56.400 0.044 0.000 0.800 201 E CB -0.057 29.656 29.700 0.021 0.000 0.746 201 E HN 0.561 nan 8.360 nan 0.000 0.452 202 E N -0.407 119.809 120.200 0.028 0.000 2.431 202 E HA 0.090 4.440 4.350 -0.000 0.000 0.200 202 E C 1.522 178.133 176.600 0.019 0.000 0.995 202 E CA 0.342 56.759 56.400 0.027 0.000 0.915 202 E CB 0.421 30.133 29.700 0.019 0.000 0.930 202 E HN 0.163 nan 8.360 nan 0.000 0.496 203 K N -0.255 120.148 120.400 0.005 0.000 2.325 203 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 203 K C 1.849 178.452 176.600 0.004 0.000 1.128 203 K CA 0.019 56.296 56.287 -0.018 0.000 0.931 203 K CB 0.262 32.737 32.500 -0.042 0.000 1.125 203 K HN -0.090 nan 8.250 nan 0.000 0.487 204 L N 0.459 121.689 121.223 0.012 0.000 2.168 204 L HA 0.240 4.580 4.340 -0.000 0.000 0.203 204 L C 0.374 177.248 176.870 0.005 0.000 1.078 204 L CA 1.792 56.644 54.840 0.019 0.000 0.780 204 L CB 0.100 42.149 42.059 -0.016 0.000 0.939 204 L HN 0.317 nan 8.230 nan 0.000 0.451 205 G N -1.647 107.155 108.800 0.003 0.000 2.712 205 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.686 205 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.686 205 G C 0.110 174.984 174.900 -0.043 0.000 1.181 205 G CA -0.139 44.970 45.100 0.014 0.000 0.762 205 G HN 0.664 nan 8.290 nan 0.000 0.641 206 F N -0.009 119.885 119.950 -0.094 0.000 2.333 206 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 206 F C 1.750 177.426 175.800 -0.206 0.000 1.083 206 F CA 1.503 59.420 58.000 -0.138 0.000 1.395 206 F CB 0.022 38.968 39.000 -0.092 0.000 1.056 206 F HN 0.271 nan 8.300 nan 0.000 0.529 207 K N 0.429 120.304 120.400 -0.875 0.000 2.469 207 K HA 0.360 4.680 4.320 -0.000 0.000 0.204 207 K C 1.264 177.598 176.600 -0.444 0.000 1.047 207 K CA 0.226 56.080 56.287 -0.721 0.000 1.072 207 K CB 0.278 32.257 32.500 -0.869 0.000 0.863 207 K HN 0.386 nan 8.250 nan 0.000 0.530 208 G N 2.414 110.974 108.800 -0.399 0.000 2.159 208 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.256 208 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.256 208 G C 0.886 175.835 174.900 0.083 0.000 0.977 208 G CA 0.804 45.753 45.100 -0.252 0.000 0.652 208 G HN 0.417 nan 8.290 nan 0.000 0.531 209 E N 0.939 121.126 120.200 -0.020 0.000 2.106 209 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 209 E C 2.031 178.692 176.600 0.101 0.000 0.984 209 E CA 1.419 57.848 56.400 0.049 0.000 0.806 209 E CB -0.370 29.318 29.700 -0.019 0.000 0.750 209 E HN 0.559 nan 8.360 nan 0.000 0.458 210 K N 0.294 120.747 120.400 0.089 0.000 2.025 210 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 210 K C 2.304 179.011 176.600 0.178 0.000 1.049 210 K CA 1.222 57.582 56.287 0.121 0.000 0.933 210 K CB -0.253 32.301 32.500 0.090 0.000 0.714 210 K HN 0.058 nan 8.250 nan 0.000 0.438 211 L N 1.663 122.997 121.223 0.185 0.000 2.083 211 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 211 L C 2.312 179.344 176.870 0.271 0.000 1.083 211 L CA 1.582 56.571 54.840 0.248 0.000 0.752 211 L CB -0.414 41.804 42.059 0.265 0.000 0.899 211 L HN 0.057 nan 8.230 nan 0.000 0.433 212 R N -0.313 120.332 120.500 0.240 0.000 2.083 212 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 212 R C 2.112 178.508 176.300 0.160 0.000 1.137 212 R CA 2.040 58.242 56.100 0.169 0.000 0.951 212 R CB -0.282 30.111 30.300 0.155 0.000 0.851 212 R HN 0.551 nan 8.270 nan 0.000 0.434 213 E N -0.781 119.528 120.200 0.181 0.000 2.150 213 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 213 E C 1.746 178.504 176.600 0.263 0.000 0.985 213 E CA 1.162 57.675 56.400 0.189 0.000 0.814 213 E CB -0.217 29.585 29.700 0.170 0.000 0.752 213 E HN 0.426 nan 8.360 nan 0.000 0.466 214 Y N 1.453 121.863 120.300 0.184 0.000 2.200 214 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 214 Y C 2.154 178.210 175.900 0.261 0.000 1.137 214 Y CA 1.013 59.251 58.100 0.230 0.000 1.163 214 Y CB -0.217 38.319 38.460 0.127 0.000 0.988 214 Y HN -0.209 nan 8.280 nan 0.000 0.518 215 V N 0.666 120.655 119.914 0.125 0.000 2.343 215 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 215 V C 2.449 178.521 176.094 -0.036 0.000 1.051 215 V CA 2.213 64.518 62.300 0.008 0.000 1.036 215 V CB -0.735 31.121 31.823 0.054 0.000 0.654 215 V HN 0.253 nan 8.190 nan 0.000 0.451 216 R N -0.498 120.020 120.500 0.031 0.000 2.075 216 R HA -0.210 4.130 4.340 -0.000 0.000 0.232 216 R C 1.971 178.277 176.300 0.010 0.000 1.126 216 R CA 2.003 58.114 56.100 0.018 0.000 0.963 216 R CB -0.930 29.404 30.300 0.057 0.000 0.858 216 R HN 0.618 nan 8.270 nan 0.000 0.435 217 W N 0.228 121.471 121.300 -0.094 0.000 2.358 217 W HA -0.195 4.465 4.660 -0.000 0.000 0.303 217 W C 1.664 178.091 176.519 -0.154 0.000 1.208 217 W CA 1.615 58.911 57.345 -0.082 0.000 1.274 217 W CB -0.466 28.994 29.460 -0.000 0.000 1.138 217 W HN 0.248 nan 8.180 nan 0.000 0.515 218 L N 1.444 122.565 121.223 -0.169 0.000 1.994 218 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 218 L C 2.760 179.424 176.870 -0.343 0.000 1.071 218 L CA 3.073 57.711 54.840 -0.337 0.000 0.745 218 L CB -1.493 40.375 42.059 -0.318 0.000 0.892 218 L HN 0.137 nan 8.230 nan 0.000 0.431 219 S N -1.571 113.988 115.700 -0.235 0.000 2.382 219 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 219 S C 1.791 176.256 174.600 -0.224 0.000 1.027 219 S CA 1.062 59.142 58.200 -0.201 0.000 0.991 219 S CB -0.876 62.237 63.200 -0.144 0.000 0.823 219 S HN 0.508 nan 8.310 nan 0.000 0.469 220 D N 1.640 121.887 120.400 -0.255 0.000 2.123 220 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 220 D C 2.164 178.262 176.300 -0.337 0.000 0.992 220 D CA 1.167 55.014 54.000 -0.255 0.000 0.833 220 D CB -0.331 40.322 40.800 -0.245 0.000 0.954 220 D HN 0.313 nan 8.370 nan 0.000 0.455 221 R N 0.534 120.692 120.500 -0.570 0.000 2.081 221 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 221 R C 2.345 178.464 176.300 -0.302 0.000 1.131 221 R CA 0.816 56.566 56.100 -0.583 0.000 0.960 221 R CB -0.665 29.002 30.300 -1.056 0.000 0.856 221 R HN 0.195 nan 8.270 nan 0.000 0.436 222 I N 0.042 120.465 120.570 -0.245 0.000 2.142 222 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 222 I C 1.991 178.080 176.117 -0.047 0.000 1.078 222 I CA 1.313 62.561 61.300 -0.088 0.000 1.343 222 I CB -0.253 37.687 38.000 -0.100 0.000 1.046 222 I HN 0.151 nan 8.210 nan 0.000 0.405 223 L N -0.430 120.737 121.223 -0.094 0.000 2.141 223 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 223 L C 2.665 179.506 176.870 -0.048 0.000 1.094 223 L CA 1.175 55.982 54.840 -0.056 0.000 0.763 223 L CB -0.518 41.500 42.059 -0.069 0.000 0.908 223 L HN 0.256 nan 8.230 nan 0.000 0.437 224 S N -0.079 115.571 115.700 -0.084 0.000 2.362 224 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 224 S C 1.801 176.371 174.600 -0.050 0.000 1.032 224 S CA 0.849 59.006 58.200 -0.071 0.000 0.973 224 S CB 0.046 63.185 63.200 -0.102 0.000 0.849 224 S HN 0.202 nan 8.310 nan 0.000 0.465 225 L N 2.199 123.387 121.223 -0.057 0.000 2.375 225 L HA 0.273 4.613 4.340 -0.000 0.000 0.215 225 L C 1.260 178.114 176.870 -0.026 0.000 1.108 225 L CA 0.404 55.220 54.840 -0.041 0.000 0.830 225 L CB -0.658 41.370 42.059 -0.052 0.000 0.959 225 L HN 0.381 nan 8.230 nan 0.000 0.457 226 R N -0.214 120.291 120.500 0.008 0.000 2.640 226 R HA 0.026 4.366 4.340 -0.000 0.000 0.270 226 R C 1.160 177.460 176.300 -0.001 0.000 1.024 226 R CA 0.808 56.922 56.100 0.025 0.000 1.085 226 R CB 0.003 30.416 30.300 0.189 0.000 0.963 226 R HN 0.196 nan 8.270 nan 0.000 0.426 227 S N 0.853 116.531 115.700 -0.036 0.000 2.562 227 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 227 S C 0.468 175.069 174.600 0.002 0.000 0.975 227 S CA 0.125 58.311 58.200 -0.025 0.000 0.918 227 S CB -0.083 63.089 63.200 -0.046 0.000 0.772 227 S HN 0.807 nan 8.310 nan 0.000 0.531 228 S N -0.031 115.687 115.700 0.031 0.000 2.537 228 S HA 0.557 5.027 4.470 -0.000 0.000 0.271 228 S C -3.168 171.481 174.600 0.083 0.000 1.148 228 S CA -1.066 57.162 58.200 0.047 0.000 0.868 228 S CB 1.422 64.647 63.200 0.041 0.000 1.115 228 S HN -0.044 nan 8.310 nan 0.000 0.461 229 P HA 0.151 nan 4.420 nan 0.000 0.239 229 P C 0.882 178.230 177.300 0.080 0.000 1.184 229 P CA 0.316 63.456 63.100 0.067 0.000 0.760 229 P CB -0.037 31.684 31.700 0.035 0.000 0.884 230 R N -1.892 118.662 120.500 0.090 0.000 2.236 230 R HA -0.039 4.300 4.340 -0.000 0.000 0.208 230 R C 0.520 176.917 176.300 0.162 0.000 1.036 230 R CA 0.290 56.446 56.100 0.093 0.000 1.001 230 R CB -0.462 29.885 30.300 0.079 0.000 0.896 230 R HN 0.211 nan 8.270 nan 0.000 0.464 231 Y N 1.987 122.316 120.300 0.049 0.000 2.539 231 Y HA 0.021 4.570 4.550 -0.000 0.000 0.352 231 Y C -0.446 175.511 175.900 0.095 0.000 1.004 231 Y CA -0.458 57.674 58.100 0.054 0.000 1.278 231 Y CB -0.109 38.362 38.460 0.017 0.000 1.136 231 Y HN -0.007 nan 8.280 nan 0.000 0.528 232 H N 8.806 127.661 119.070 -0.358 0.000 2.429 232 H HA 0.294 4.850 4.556 -0.000 0.000 0.231 232 H C -2.672 172.433 175.328 -0.372 0.000 1.416 232 H CA -1.843 54.013 56.048 -0.321 0.000 1.443 232 H CB 0.903 30.581 29.762 -0.140 0.000 1.591 232 H HN 0.551 nan 8.280 nan 0.000 0.507 233 P HA 0.117 nan 4.420 nan 0.000 0.274 233 P C -0.057 177.063 177.300 -0.300 0.000 1.256 233 P CA -0.370 62.468 63.100 -0.437 0.000 0.795 233 P CB 1.491 32.889 31.700 -0.503 0.000 1.038 234 T N 1.072 115.532 114.554 -0.158 0.000 2.882 234 T HA 0.405 4.755 4.350 -0.000 0.000 0.287 234 T C 0.189 174.848 174.700 -0.069 0.000 0.992 234 T CA -0.382 61.657 62.100 -0.102 0.000 1.076 234 T CB 0.171 68.990 68.868 -0.082 0.000 0.961 234 T HN 0.171 nan 8.240 nan 0.000 0.490 235 L N 3.481 124.687 121.223 -0.028 0.000 2.289 235 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 235 L C 0.051 176.971 176.870 0.085 0.000 1.049 235 L CA -0.649 54.209 54.840 0.029 0.000 0.804 235 L CB 0.780 42.844 42.059 0.008 0.000 1.195 235 L HN 0.739 nan 8.230 nan 0.000 0.428 236 H N 3.911 122.955 119.070 -0.042 0.000 3.018 236 H HA 0.578 5.134 4.556 -0.000 0.000 0.334 236 H C -1.375 173.979 175.328 0.043 0.000 0.983 236 H CA -0.600 55.355 56.048 -0.156 0.000 1.363 236 H CB 1.364 30.672 29.762 -0.757 0.000 1.668 236 H HN 0.506 nan 8.280 nan 0.000 0.513 237 I N 4.061 124.792 120.570 0.268 0.000 2.498 237 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 237 I C -0.843 175.324 176.117 0.085 0.000 1.032 237 I CA -0.777 60.639 61.300 0.192 0.000 1.073 237 I CB 1.905 40.008 38.000 0.173 0.000 1.251 237 I HN 0.591 nan 8.210 nan 0.000 0.426 238 D N 5.300 125.633 120.400 -0.113 0.000 2.280 238 D HA 0.274 4.914 4.640 -0.000 0.000 0.236 238 D C 0.430 176.690 176.300 -0.067 0.000 1.082 238 D CA -0.290 53.574 54.000 -0.228 0.000 0.834 238 D CB 2.048 42.459 40.800 -0.650 0.000 1.100 238 D HN 0.344 nan 8.370 nan 0.000 0.486 239 V N 2.255 122.157 119.914 -0.020 0.000 3.483 239 V HA 0.234 4.354 4.120 -0.000 0.000 0.301 239 V C 0.210 176.417 176.094 0.188 0.000 1.389 239 V CA -0.329 62.043 62.300 0.120 0.000 1.101 239 V CB -1.502 30.388 31.823 0.112 0.000 0.971 239 V HN 0.584 nan 8.190 nan 0.000 0.434 240 Y N 1.697 122.016 120.300 0.031 0.000 3.225 240 Y HA -0.097 4.453 4.550 -0.000 0.000 0.211 240 Y C 1.747 177.660 175.900 0.022 0.000 1.223 240 Y CA 1.198 59.309 58.100 0.020 0.000 1.284 240 Y CB -1.712 36.743 38.460 -0.007 0.000 1.367 240 Y HN 0.845 nan 8.280 nan 0.000 0.566 241 G N -1.586 107.277 108.800 0.105 0.000 2.189 241 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.267 241 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.267 241 G C 1.039 175.992 174.900 0.089 0.000 0.975 241 G CA 1.178 46.339 45.100 0.103 0.000 0.644 241 G HN 1.029 nan 8.290 nan 0.000 0.537 242 T N -1.265 113.342 114.554 0.088 0.000 2.915 242 T HA 0.144 4.494 4.350 -0.000 0.000 0.269 242 T C 2.331 177.029 174.700 -0.002 0.000 1.071 242 T CA 1.279 63.402 62.100 0.038 0.000 1.132 242 T CB -0.136 68.753 68.868 0.035 0.000 0.878 242 T HN 0.423 nan 8.240 nan 0.000 0.479 243 I N 1.833 122.435 120.570 0.053 0.000 2.226 243 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 243 I C 3.037 179.223 176.117 0.115 0.000 1.100 243 I CA 1.324 62.672 61.300 0.081 0.000 1.374 243 I CB -0.851 37.294 38.000 0.242 0.000 1.057 243 I HN 0.431 nan 8.210 nan 0.000 0.413 244 G N 1.056 109.927 108.800 0.118 0.000 2.442 244 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 244 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 244 G C 1.705 176.636 174.900 0.051 0.000 1.141 244 G CA 0.492 45.661 45.100 0.115 0.000 0.763 244 G HN 0.280 nan 8.290 nan 0.000 0.554 245 L N 0.619 121.841 121.223 -0.001 0.000 2.083 245 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 245 L C 2.745 179.548 176.870 -0.112 0.000 1.083 245 L CA 1.084 55.902 54.840 -0.037 0.000 0.752 245 L CB -0.361 41.678 42.059 -0.033 0.000 0.899 245 L HN 0.449 nan 8.230 nan 0.000 0.433 246 I N -5.346 115.065 120.570 -0.266 0.000 3.419 246 I HA -0.047 4.123 4.170 -0.000 0.000 0.286 246 I C 0.810 176.560 176.117 -0.612 0.000 1.268 246 I CA 0.737 61.745 61.300 -0.486 0.000 1.414 246 I CB 0.015 37.578 38.000 -0.728 0.000 1.074 246 I HN -0.064 nan 8.210 nan 0.000 0.457 247 F N 2.374 122.302 119.950 -0.036 0.000 2.855 247 F HA 0.382 4.909 4.527 -0.000 0.000 0.317 247 F C 0.119 175.917 175.800 -0.003 0.000 1.169 247 F CA -1.242 56.745 58.000 -0.022 0.000 1.299 247 F CB -0.806 38.181 39.000 -0.023 0.000 0.962 247 F HN 0.054 nan 8.300 nan 0.000 0.506 251 P HA -0.091 nan 4.420 nan 0.000 0.218 251 P C 1.657 178.951 177.300 -0.009 0.000 1.148 251 P CA 0.483 63.594 63.100 0.019 0.000 0.822 251 P CB 0.525 32.231 31.700 0.011 0.000 0.784 252 V N 0.242 120.143 119.914 -0.022 0.000 2.358 252 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 252 V C 2.620 178.656 176.094 -0.096 0.000 1.047 252 V CA 1.821 64.094 62.300 -0.045 0.000 1.035 252 V CB -0.988 30.814 31.823 -0.035 0.000 0.658 252 V HN 0.055 nan 8.190 nan 0.000 0.452 253 R N -1.101 119.325 120.500 -0.125 0.000 2.092 253 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 253 R C 2.349 178.341 176.300 -0.512 0.000 1.119 253 R CA 1.600 57.518 56.100 -0.303 0.000 0.970 253 R CB -0.691 29.464 30.300 -0.242 0.000 0.864 253 R HN 0.465 nan 8.270 nan 0.000 0.440 254 C N 0.125 119.284 119.300 -0.236 0.000 2.432 254 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 254 C C 2.936 177.899 174.990 -0.046 0.000 1.249 254 C CA 0.956 59.929 59.018 -0.075 0.000 1.725 254 C CB -0.919 26.877 27.740 0.094 0.000 2.028 254 C HN 0.605 nan 8.230 nan 0.000 0.477 255 A N 0.137 122.924 122.820 -0.054 0.000 1.902 255 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 255 A C 2.136 179.674 177.584 -0.078 0.000 1.181 255 A CA 1.924 53.935 52.037 -0.042 0.000 0.623 255 A CB -0.727 18.253 19.000 -0.033 0.000 0.818 255 A HN 0.739 nan 8.150 nan 0.000 0.443 256 E N -1.413 118.716 120.200 -0.118 0.000 2.058 256 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 256 E C 1.880 178.414 176.600 -0.110 0.000 0.997 256 E CA 1.740 58.068 56.400 -0.120 0.000 0.801 256 E CB -0.384 29.229 29.700 -0.145 0.000 0.746 256 E HN 0.711 nan 8.360 nan 0.000 0.450 257 Y N 1.101 121.240 120.300 -0.269 0.000 2.145 257 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 257 Y C 2.027 177.897 175.900 -0.051 0.000 1.145 257 Y CA 1.817 59.822 58.100 -0.159 0.000 1.148 257 Y CB -0.316 38.044 38.460 -0.167 0.000 0.981 257 Y HN 0.033 nan 8.280 nan 0.000 0.507 258 I N 0.372 120.843 120.570 -0.166 0.000 2.208 258 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 258 I C 2.681 178.657 176.117 -0.235 0.000 1.097 258 I CA 1.406 62.578 61.300 -0.214 0.000 1.363 258 I CB -0.770 37.206 38.000 -0.040 0.000 1.051 258 I HN 0.363 nan 8.210 nan 0.000 0.413 259 A N 0.520 123.238 122.820 -0.169 0.000 1.933 259 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 259 A C 2.452 179.938 177.584 -0.163 0.000 1.175 259 A CA 2.091 54.041 52.037 -0.146 0.000 0.628 259 A CB -0.844 18.092 19.000 -0.105 0.000 0.814 259 A HN 0.541 nan 8.150 nan 0.000 0.444 260 S N -0.230 115.351 115.700 -0.198 0.000 2.474 260 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 260 S C 1.638 176.119 174.600 -0.199 0.000 0.997 260 S CA 1.190 59.286 58.200 -0.174 0.000 0.949 260 S CB -0.605 62.509 63.200 -0.144 0.000 0.766 260 S HN 0.475 nan 8.310 nan 0.000 0.517 261 L N 0.839 121.896 121.223 -0.277 0.000 2.395 261 L HA 0.112 4.452 4.340 -0.000 0.000 0.218 261 L C 2.791 179.579 176.870 -0.136 0.000 1.130 261 L CA 1.010 55.720 54.840 -0.218 0.000 0.826 261 L CB -0.501 41.404 42.059 -0.257 0.000 0.941 261 L HN 0.432 nan 8.230 nan 0.000 0.451 262 E N 1.408 121.528 120.200 -0.134 0.000 2.085 262 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 262 E C 2.461 179.011 176.600 -0.083 0.000 0.994 262 E CA 2.097 58.432 56.400 -0.108 0.000 0.801 262 E CB 0.111 29.746 29.700 -0.108 0.000 0.743 262 E HN 0.448 nan 8.360 nan 0.000 0.453 263 K N 1.049 121.405 120.400 -0.074 0.000 2.152 263 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 263 K C 1.707 178.277 176.600 -0.049 0.000 1.048 263 K CA 1.696 57.950 56.287 -0.055 0.000 0.933 263 K CB -0.689 31.784 32.500 -0.045 0.000 0.721 263 K HN 0.180 nan 8.250 nan 0.000 0.447 264 E N -0.084 120.085 120.200 -0.051 0.000 2.347 264 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 264 E C 2.061 178.629 176.600 -0.052 0.000 1.008 264 E CA 1.010 57.387 56.400 -0.038 0.000 0.852 264 E CB -0.211 29.476 29.700 -0.021 0.000 0.783 264 E HN 0.617 nan 8.360 nan 0.000 0.505 265 A N 0.620 123.400 122.820 -0.065 0.000 2.208 265 A HA -0.077 4.243 4.320 -0.000 0.000 0.209 265 A C 0.756 178.286 177.584 -0.091 0.000 1.161 265 A CA 0.125 52.112 52.037 -0.083 0.000 0.782 265 A CB -0.219 18.730 19.000 -0.086 0.000 0.816 265 A HN 0.219 nan 8.150 nan 0.000 0.477 266 Q N -2.264 117.495 119.800 -0.068 0.000 2.435 266 Q HA -0.261 4.079 4.340 -0.000 0.000 0.312 266 Q C 0.903 176.877 176.000 -0.043 0.000 1.333 266 Q CA 0.517 56.288 55.803 -0.055 0.000 0.883 266 Q CB -2.260 26.441 28.738 -0.061 0.000 1.170 266 Q HN 1.646 nan 8.270 nan 0.000 0.443 267 G N -1.157 107.623 108.800 -0.033 0.000 2.217 267 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 267 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 267 G C 0.189 175.087 174.900 -0.004 0.000 0.990 267 G CA 0.136 45.250 45.100 0.023 0.000 0.627 267 G HN 0.308 nan 8.290 nan 0.000 0.522 268 L N 2.140 123.259 121.223 -0.172 0.000 2.331 268 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 268 L C -1.739 175.041 176.870 -0.151 0.000 1.106 268 L CA -1.986 52.654 54.840 -0.334 0.000 0.824 268 L CB 0.663 42.510 42.059 -0.353 0.000 1.142 268 L HN -0.083 nan 8.230 nan 0.000 0.443 269 P HA 0.076 nan 4.420 nan 0.000 0.266 269 P C -0.896 176.395 177.300 -0.015 0.000 1.195 269 P CA -0.191 62.891 63.100 -0.031 0.000 0.768 269 P CB 0.679 32.411 31.700 0.053 0.000 0.838 270 L N 4.567 125.749 121.223 -0.068 0.000 2.362 270 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 270 L C -1.614 175.167 176.870 -0.149 0.000 0.998 270 L CA -0.638 54.170 54.840 -0.053 0.000 0.820 270 L CB 0.984 42.986 42.059 -0.094 0.000 1.270 270 L HN 0.217 nan 8.230 nan 0.000 0.415 271 Y N 5.314 125.485 120.300 -0.215 0.000 2.409 271 Y HA 0.626 5.176 4.550 -0.000 0.000 0.343 271 Y C -0.408 175.321 175.900 -0.284 0.000 0.973 271 Y CA -0.864 57.046 58.100 -0.316 0.000 1.064 271 Y CB 2.024 40.157 38.460 -0.546 0.000 1.207 271 Y HN 0.302 nan 8.280 nan 0.000 0.452 272 I N 3.030 123.540 120.570 -0.102 0.000 2.382 272 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 272 I C -0.199 175.883 176.117 -0.058 0.000 1.002 272 I CA -0.891 60.377 61.300 -0.052 0.000 1.135 272 I CB 1.487 39.483 38.000 -0.006 0.000 1.288 272 I HN 0.690 nan 8.210 nan 0.000 0.448 273 E N 4.284 124.449 120.200 -0.059 0.000 2.231 273 E HA 0.497 4.847 4.350 -0.000 0.000 0.277 273 E C 0.699 177.282 176.600 -0.030 0.000 0.999 273 E CA -0.323 56.063 56.400 -0.022 0.000 0.827 273 E CB 1.140 30.891 29.700 0.084 0.000 1.101 273 E HN 0.828 nan 8.360 nan 0.000 0.393 274 G N 5.607 114.401 108.800 -0.009 0.000 2.350 274 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.298 274 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.298 274 G C -1.434 173.485 174.900 0.031 0.000 1.037 274 G CA 0.077 45.168 45.100 -0.015 0.000 1.074 274 G HN 0.625 nan 8.290 nan 0.000 0.511 275 P HA -0.007 nan 4.420 nan 0.000 0.218 275 P C 0.992 178.360 177.300 0.113 0.000 1.149 275 P CA 2.091 65.252 63.100 0.101 0.000 0.817 275 P CB 0.033 31.799 31.700 0.110 0.000 0.785 276 V N -4.034 115.947 119.914 0.112 0.000 3.078 276 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 276 V C -1.491 174.687 176.094 0.140 0.000 1.138 276 V CA -1.161 61.210 62.300 0.118 0.000 1.007 276 V CB 2.357 34.247 31.823 0.112 0.000 1.045 276 V HN -0.233 nan 8.190 nan 0.000 0.432 277 D N 1.909 122.399 120.400 0.149 0.000 2.389 277 D HA 0.663 5.303 4.640 -0.000 0.000 0.256 277 D C 0.573 176.984 176.300 0.185 0.000 1.239 277 D CA 0.171 54.303 54.000 0.219 0.000 0.925 277 D CB 1.647 42.578 40.800 0.219 0.000 1.145 277 D HN 0.944 nan 8.370 nan 0.000 0.542 278 A N 2.180 125.088 122.820 0.147 0.000 2.206 278 A HA 0.420 4.740 4.320 -0.000 0.000 0.211 278 A C 1.737 179.284 177.584 -0.062 0.000 1.158 278 A CA 0.857 52.910 52.037 0.027 0.000 0.761 278 A CB -0.321 18.666 19.000 -0.021 0.000 0.801 278 A HN 1.084 nan 8.150 nan 0.000 0.473 279 G N -0.621 108.175 108.800 -0.007 0.000 2.176 279 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 279 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 279 G C -0.084 174.280 174.900 -0.894 0.000 0.979 279 G CA 0.757 45.795 45.100 -0.103 0.000 0.641 279 G HN 1.553 nan 8.290 nan 0.000 0.530 280 N N -2.456 115.464 118.700 -1.300 0.000 2.961 280 N HA 0.471 5.211 4.740 -0.000 0.000 0.245 280 N C 0.368 175.320 175.510 -0.930 0.000 1.404 280 N CA -0.212 51.977 53.050 -1.434 0.000 0.880 280 N CB 0.776 38.864 38.487 -0.665 0.000 1.461 280 N HN 0.071 nan 8.380 nan 0.000 0.510 281 K N -0.226 119.868 120.400 -0.510 0.000 2.002 281 K HA 0.024 4.344 4.320 -0.000 0.000 0.209 281 K C -1.019 175.476 176.600 -0.175 0.000 1.048 281 K CA 1.637 57.873 56.287 -0.084 0.000 0.930 281 K CB -0.950 31.612 32.500 0.102 0.000 0.714 281 K HN 0.447 nan 8.250 nan 0.000 0.438 282 P HA -0.135 nan 4.420 nan 0.000 0.215 282 P C 0.421 177.612 177.300 -0.183 0.000 1.153 282 P CA 1.413 64.402 63.100 -0.184 0.000 0.853 282 P CB -0.045 31.568 31.700 -0.144 0.000 0.788 283 D N -1.118 119.174 120.400 -0.181 0.000 2.178 283 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 283 D C 2.066 178.301 176.300 -0.108 0.000 0.974 283 D CA 0.989 54.906 54.000 -0.139 0.000 0.841 283 D CB -0.525 40.191 40.800 -0.140 0.000 0.953 283 D HN 0.125 nan 8.370 nan 0.000 0.478 284 Q N 0.599 120.334 119.800 -0.107 0.000 2.079 284 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 284 Q C 2.114 178.095 176.000 -0.032 0.000 0.974 284 Q CA 1.014 56.836 55.803 0.031 0.000 0.840 284 Q CB -0.313 28.568 28.738 0.238 0.000 0.898 284 Q HN 0.298 nan 8.270 nan 0.000 0.430 285 I N 0.023 120.427 120.570 -0.277 0.000 2.163 285 I HA -0.249 3.920 4.170 -0.000 0.000 0.243 285 I C 1.461 177.461 176.117 -0.196 0.000 1.085 285 I CA 0.848 61.884 61.300 -0.439 0.000 1.347 285 I CB -0.212 37.407 38.000 -0.635 0.000 1.044 285 I HN 0.147 nan 8.210 nan 0.000 0.408 289 T N 1.051 115.593 114.554 -0.020 0.000 2.684 289 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 289 T C 1.823 176.503 174.700 -0.032 0.000 1.036 289 T CA 1.989 64.065 62.100 -0.041 0.000 1.148 289 T CB -0.156 68.678 68.868 -0.057 0.000 0.863 289 T HN 0.422 nan 8.240 nan 0.000 0.436 290 A N 0.938 123.745 122.820 -0.022 0.000 1.902 290 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 290 A C 2.287 179.866 177.584 -0.008 0.000 1.181 290 A CA 1.195 53.222 52.037 -0.016 0.000 0.623 290 A CB -0.744 18.249 19.000 -0.012 0.000 0.818 290 A HN 0.537 nan 8.150 nan 0.000 0.443 291 I N -0.591 119.982 120.570 0.005 0.000 2.226 291 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 291 I C 2.585 178.710 176.117 0.013 0.000 1.100 291 I CA 1.705 63.014 61.300 0.015 0.000 1.374 291 I CB -0.683 37.340 38.000 0.038 0.000 1.057 291 I HN 0.237 nan 8.210 nan 0.000 0.413 292 T N 0.589 115.141 114.554 -0.003 0.000 2.684 292 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 292 T C 1.947 176.639 174.700 -0.014 0.000 1.036 292 T CA 1.518 63.603 62.100 -0.024 0.000 1.148 292 T CB -0.218 68.566 68.868 -0.139 0.000 0.863 292 T HN 0.295 nan 8.240 nan 0.000 0.436 293 K N 0.699 121.085 120.400 -0.024 0.000 2.032 293 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 293 K C 2.359 178.952 176.600 -0.011 0.000 1.048 293 K CA 1.837 58.113 56.287 -0.019 0.000 0.927 293 K CB -0.104 32.383 32.500 -0.022 0.000 0.712 293 K HN 0.192 nan 8.250 nan 0.000 0.441 294 E N 0.823 121.016 120.200 -0.011 0.000 2.106 294 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 294 E C 1.971 178.563 176.600 -0.014 0.000 0.984 294 E CA 0.967 57.358 56.400 -0.015 0.000 0.806 294 E CB -0.159 29.528 29.700 -0.022 0.000 0.750 294 E HN 0.341 nan 8.360 nan 0.000 0.458 295 L N -0.042 121.181 121.223 -0.001 0.000 2.042 295 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 295 L C 2.437 179.307 176.870 -0.001 0.000 1.076 295 L CA 1.780 56.619 54.840 -0.001 0.000 0.749 295 L CB -0.715 41.365 42.059 0.035 0.000 0.893 295 L HN 0.219 nan 8.230 nan 0.000 0.432 296 T N -1.040 113.524 114.554 0.017 0.000 2.708 296 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 296 T C 2.011 176.707 174.700 -0.007 0.000 1.037 296 T CA 1.307 63.414 62.100 0.011 0.000 1.146 296 T CB -0.234 68.644 68.868 0.016 0.000 0.865 296 T HN 0.244 nan 8.240 nan 0.000 0.435 297 R N 0.544 121.038 120.500 -0.010 0.000 2.117 297 R HA -0.043 4.297 4.340 -0.000 0.000 0.243 297 R C 2.154 178.441 176.300 -0.020 0.000 1.143 297 R CA 1.236 57.327 56.100 -0.015 0.000 0.968 297 R CB -0.406 29.884 30.300 -0.017 0.000 0.863 297 R HN 0.390 nan 8.270 nan 0.000 0.444 298 L N -0.601 120.607 121.223 -0.025 0.000 2.478 298 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 298 L C 1.262 178.111 176.870 -0.034 0.000 1.140 298 L CA 0.629 55.449 54.840 -0.032 0.000 0.842 298 L CB -0.022 42.012 42.059 -0.042 0.000 0.953 298 L HN 0.567 nan 8.230 nan 0.000 0.452 299 G N 0.291 109.072 108.800 -0.031 0.000 2.176 299 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 299 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 299 G C 0.364 175.235 174.900 -0.049 0.000 1.024 299 G CA 0.498 45.578 45.100 -0.034 0.000 0.755 299 G HN 0.340 nan 8.290 nan 0.000 0.507 300 S N -0.644 115.021 115.700 -0.057 0.000 2.564 300 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 300 S C 1.656 176.189 174.600 -0.112 0.000 1.333 300 S CA 0.881 59.030 58.200 -0.084 0.000 1.048 300 S CB 1.005 64.150 63.200 -0.091 0.000 0.900 300 S HN 1.315 nan 8.310 nan 0.000 0.505 301 G N 2.912 111.632 108.800 -0.134 0.000 3.088 301 G HA2 0.239 4.199 3.960 -0.000 0.000 0.217 301 G HA3 0.239 4.199 3.960 -0.000 0.000 0.217 301 G C 0.036 174.776 174.900 -0.266 0.000 1.159 301 G CA -0.128 44.869 45.100 -0.173 0.000 0.760 301 G HN 0.611 nan 8.290 nan 0.000 0.550 302 V N 0.861 120.618 119.914 -0.262 0.000 2.583 302 V HA 0.294 4.413 4.120 -0.000 0.000 0.287 302 V C 0.126 175.930 176.094 -0.484 0.000 1.051 302 V CA -0.289 61.814 62.300 -0.327 0.000 1.010 302 V CB 1.338 33.027 31.823 -0.224 0.000 0.988 302 V HN 0.161 nan 8.190 nan 0.000 0.478 303 K N 4.472 124.463 120.400 -0.682 0.000 2.208 303 K HA 0.733 5.053 4.320 -0.000 0.000 0.247 303 K C -0.638 175.755 176.600 -0.345 0.000 0.953 303 K CA -0.683 55.081 56.287 -0.871 0.000 0.837 303 K CB 2.270 34.001 32.500 -1.282 0.000 1.131 303 K HN 0.724 nan 8.250 nan 0.000 0.431 304 I N -1.848 118.769 120.570 0.079 0.000 2.693 304 I HA 0.587 4.757 4.170 -0.000 0.000 0.303 304 I C -0.807 175.396 176.117 0.144 0.000 1.025 304 I CA -1.177 60.183 61.300 0.101 0.000 1.086 304 I CB 1.900 39.969 38.000 0.116 0.000 1.268 304 I HN 0.110 nan 8.210 nan 0.000 0.440 305 V N 4.119 124.080 119.914 0.079 0.000 2.487 305 V HA 0.695 4.815 4.120 -0.000 0.000 0.298 305 V C 0.594 176.736 176.094 0.080 0.000 1.028 305 V CA -0.577 61.778 62.300 0.092 0.000 0.860 305 V CB 1.280 33.127 31.823 0.040 0.000 0.991 305 V HN 0.985 nan 8.190 nan 0.000 0.427 306 A N 2.714 125.575 122.820 0.067 0.000 2.371 306 A HA 0.624 4.944 4.320 -0.000 0.000 0.257 306 A C 0.319 177.854 177.584 -0.083 0.000 1.089 306 A CA 0.355 52.384 52.037 -0.013 0.000 0.794 306 A CB 0.795 19.721 19.000 -0.122 0.000 1.029 306 A HN 0.970 nan 8.150 nan 0.000 0.488 307 D N -0.237 120.094 120.400 -0.115 0.000 2.617 307 D HA 0.062 4.702 4.640 -0.000 0.000 0.124 307 D C -0.380 175.822 176.300 -0.163 0.000 1.490 307 D CA 0.202 54.130 54.000 -0.121 0.000 1.487 307 D CB -0.468 40.305 40.800 -0.046 0.000 1.992 307 D HN 0.511 nan 8.370 nan 0.000 0.237 308 E N 0.264 120.397 120.200 -0.111 0.000 2.529 308 E HA 0.200 4.550 4.350 -0.000 0.000 0.259 308 E C -0.364 176.207 176.600 -0.048 0.000 0.966 308 E CA 0.755 57.032 56.400 -0.205 0.000 0.937 308 E CB -0.131 29.488 29.700 -0.134 0.000 0.923 308 E HN 0.433 nan 8.360 nan 0.000 0.468 309 W N -0.289 121.028 121.300 0.029 0.000 2.062 309 W HA -0.307 4.353 4.660 -0.000 0.000 0.257 309 W C 0.101 176.663 176.519 0.072 0.000 1.024 309 W CA 0.036 57.441 57.345 0.099 0.000 0.471 309 W CB -1.673 27.909 29.460 0.203 0.000 2.039 309 W HN 0.541 nan 8.180 nan 0.000 1.321 310 C N 2.411 121.651 119.300 -0.100 0.000 2.439 310 C HA 0.390 4.849 4.460 -0.000 0.000 0.298 310 C C 1.245 176.124 174.990 -0.184 0.000 1.094 310 C CA -0.279 58.533 59.018 -0.344 0.000 1.609 310 C CB -1.103 26.031 27.740 -1.010 0.000 1.723 310 C HN 0.279 nan 8.230 nan 0.000 0.423 311 N N 1.132 119.793 118.700 -0.064 0.000 2.607 311 N HA 0.074 4.814 4.740 -0.000 0.000 0.207 311 N C 0.990 176.471 175.510 -0.049 0.000 1.040 311 N CA 0.949 53.959 53.050 -0.068 0.000 0.947 311 N CB -0.262 38.200 38.487 -0.041 0.000 1.293 311 N HN 0.739 nan 8.380 nan 0.000 0.446 312 T N -1.878 112.671 114.554 -0.009 0.000 2.862 312 T HA 0.147 4.497 4.350 -0.000 0.000 0.276 312 T C 1.184 175.895 174.700 0.017 0.000 0.974 312 T CA -0.628 61.482 62.100 0.017 0.000 0.966 312 T CB 1.003 69.897 68.868 0.044 0.000 1.072 312 T HN 0.176 nan 8.240 nan 0.000 0.538 313 Y N 0.936 121.210 120.300 -0.043 0.000 2.114 313 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 313 Y C 2.818 178.680 175.900 -0.064 0.000 1.165 313 Y CA 2.444 60.513 58.100 -0.053 0.000 1.148 313 Y CB -0.542 37.884 38.460 -0.057 0.000 0.972 313 Y HN 0.744 nan 8.280 nan 0.000 0.504 314 Q N 0.616 120.358 119.800 -0.097 0.000 2.124 314 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 314 Q C 1.676 177.585 176.000 -0.153 0.000 0.977 314 Q CA 2.171 57.866 55.803 -0.180 0.000 0.850 314 Q CB -0.436 28.304 28.738 0.003 0.000 0.901 314 Q HN 0.549 nan 8.270 nan 0.000 0.429 315 D N -0.209 120.168 120.400 -0.040 0.000 2.104 315 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 315 D C 1.837 178.196 176.300 0.098 0.000 0.994 315 D CA 1.385 55.438 54.000 0.089 0.000 0.830 315 D CB -0.214 40.654 40.800 0.114 0.000 0.959 315 D HN 0.369 nan 8.370 nan 0.000 0.452 316 I N 0.418 120.936 120.570 -0.088 0.000 2.226 316 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 316 I C 2.469 178.510 176.117 -0.126 0.000 1.100 316 I CA 0.553 61.792 61.300 -0.101 0.000 1.374 316 I CB -0.161 37.748 38.000 -0.152 0.000 1.057 316 I HN -0.117 nan 8.210 nan 0.000 0.413 317 V N 0.840 120.504 119.914 -0.417 0.000 2.332 317 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 317 V C 2.074 178.059 176.094 -0.180 0.000 1.055 317 V CA 2.111 64.084 62.300 -0.546 0.000 1.038 317 V CB -0.666 30.622 31.823 -0.891 0.000 0.651 317 V HN 0.421 nan 8.190 nan 0.000 0.450 318 D N -0.536 119.807 120.400 -0.094 0.000 2.117 318 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 318 D C 2.003 178.296 176.300 -0.012 0.000 0.982 318 D CA 1.275 55.248 54.000 -0.045 0.000 0.828 318 D CB -0.327 40.447 40.800 -0.042 0.000 0.967 318 D HN 0.433 nan 8.370 nan 0.000 0.464 319 F N 1.237 121.158 119.950 -0.049 0.000 2.171 319 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 319 F C 2.638 178.436 175.800 -0.004 0.000 1.090 319 F CA 1.031 59.022 58.000 -0.016 0.000 1.293 319 F CB -0.727 38.275 39.000 0.003 0.000 1.013 319 F HN -0.092 nan 8.300 nan 0.000 0.486 320 T N -0.750 113.918 114.554 0.190 0.000 2.737 320 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 320 T C 1.452 176.203 174.700 0.084 0.000 1.038 320 T CA 1.666 63.858 62.100 0.154 0.000 1.144 320 T CB -0.361 68.651 68.868 0.239 0.000 0.866 320 T HN 0.112 nan 8.240 nan 0.000 0.434 321 D N 1.400 121.832 120.400 0.053 0.000 2.218 321 D HA 0.014 4.654 4.640 -0.000 0.000 0.204 321 D C 2.058 178.348 176.300 -0.017 0.000 0.976 321 D CA 0.912 54.913 54.000 0.002 0.000 0.853 321 D CB -0.322 40.470 40.800 -0.013 0.000 0.939 321 D HN 0.419 nan 8.370 nan 0.000 0.481 322 A N -0.054 122.747 122.820 -0.031 0.000 2.206 322 A HA 0.337 4.657 4.320 -0.000 0.000 0.211 322 A C 1.727 179.287 177.584 -0.040 0.000 1.158 322 A CA 0.969 52.972 52.037 -0.057 0.000 0.761 322 A CB -0.404 18.526 19.000 -0.116 0.000 0.801 322 A HN 0.225 nan 8.150 nan 0.000 0.473 323 G N 0.252 109.044 108.800 -0.014 0.000 2.323 323 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 323 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 323 G C 0.907 175.780 174.900 -0.045 0.000 1.040 323 G CA 1.110 46.197 45.100 -0.022 0.000 0.942 323 G HN 1.354 nan 8.290 nan 0.000 0.506 324 S N -2.095 113.596 115.700 -0.015 0.000 2.461 324 S HA 0.317 4.787 4.470 -0.000 0.000 0.228 324 S C 1.329 175.916 174.600 -0.021 0.000 1.005 324 S CA 1.362 59.554 58.200 -0.014 0.000 0.942 324 S CB -0.337 62.870 63.200 0.012 0.000 0.776 324 S HN 2.047 nan 8.310 nan 0.000 0.514 325 C N -1.171 118.095 119.300 -0.056 0.000 3.249 325 C HA 0.706 5.166 4.460 -0.000 0.000 0.350 325 C C -0.488 174.384 174.990 -0.197 0.000 1.431 325 C CA -1.516 57.424 59.018 -0.129 0.000 1.209 325 C CB 0.023 27.800 27.740 0.063 0.000 1.546 325 C HN 0.440 nan 8.230 nan 0.000 0.450 329 Q N 3.373 123.196 119.800 0.040 0.000 2.323 329 Q HA 0.544 4.884 4.340 -0.000 0.000 0.257 329 Q C -0.573 175.304 176.000 -0.205 0.000 1.022 329 Q CA -0.468 55.254 55.803 -0.135 0.000 0.919 329 Q CB 0.870 29.536 28.738 -0.121 0.000 1.220 329 Q HN 0.805 nan 8.270 nan 0.000 0.427 330 I N 5.095 125.534 120.570 -0.218 0.000 2.311 330 I HA 0.075 4.245 4.170 -0.000 0.000 0.297 330 I C 0.328 176.322 176.117 -0.205 0.000 1.131 330 I CA 0.022 61.229 61.300 -0.155 0.000 1.289 330 I CB 0.207 38.161 38.000 -0.077 0.000 1.446 330 I HN 0.396 nan 8.210 nan 0.000 0.524 331 K N 5.433 125.720 120.400 -0.188 0.000 2.183 331 K HA 0.087 4.407 4.320 -0.000 0.000 0.272 331 K C 1.513 178.003 176.600 -0.184 0.000 1.113 331 K CA -0.104 56.071 56.287 -0.186 0.000 0.949 331 K CB 0.570 32.980 32.500 -0.149 0.000 1.365 331 K HN 0.724 nan 8.250 nan 0.000 0.420 332 T N 1.249 115.699 114.554 -0.174 0.000 2.653 332 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 332 T C -1.124 173.280 174.700 -0.493 0.000 1.035 332 T CA 0.957 62.950 62.100 -0.179 0.000 1.154 332 T CB -0.973 67.900 68.868 0.009 0.000 0.862 332 T HN 0.440 nan 8.240 nan 0.000 0.441 333 P HA 0.031 nan 4.420 nan 0.000 0.220 333 P C 1.038 178.034 177.300 -0.507 0.000 1.148 333 P CA 1.078 63.481 63.100 -1.162 0.000 0.803 333 P CB -0.215 31.041 31.700 -0.740 0.000 0.782 334 D N -1.163 119.057 120.400 -0.301 0.000 2.348 334 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 334 D C 1.410 177.639 176.300 -0.119 0.000 0.970 334 D CA 0.732 54.629 54.000 -0.171 0.000 0.889 334 D CB -0.211 40.511 40.800 -0.131 0.000 0.912 334 D HN 0.182 nan 8.370 nan 0.000 0.524 335 L N -0.466 120.686 121.223 -0.118 0.000 2.591 335 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 335 L C 1.726 178.594 176.870 -0.002 0.000 1.133 335 L CA 0.467 55.285 54.840 -0.038 0.000 0.880 335 L CB -0.232 41.820 42.059 -0.011 0.000 1.033 335 L HN 0.078 nan 8.230 nan 0.000 0.450 336 G N -0.476 108.322 108.800 -0.003 0.000 2.536 336 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.277 336 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.277 336 G C 0.579 175.607 174.900 0.214 0.000 1.155 336 G CA -0.344 44.810 45.100 0.091 0.000 0.960 336 G HN 0.598 nan 8.290 nan 0.000 0.544 337 G N 0.250 109.203 108.800 0.255 0.000 2.432 337 G HA2 0.529 4.489 3.960 -0.000 0.000 0.239 337 G HA3 0.529 4.489 3.960 -0.000 0.000 0.239 337 G C 1.427 176.550 174.900 0.371 0.000 1.291 337 G CA 0.415 45.768 45.100 0.421 0.000 0.863 337 G HN 1.615 nan 8.290 nan 0.000 0.560 338 I N 0.411 121.263 120.570 0.470 0.000 2.830 338 I HA -0.111 4.059 4.170 -0.000 0.000 0.263 338 I C 2.143 178.476 176.117 0.359 0.000 1.230 338 I CA 0.897 62.413 61.300 0.359 0.000 1.480 338 I CB -0.428 37.739 38.000 0.278 0.000 1.095 338 I HN 0.673 nan 8.210 nan 0.000 0.455 339 H N 1.791 121.095 119.070 0.389 0.000 2.457 339 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 339 H C 1.239 176.739 175.328 0.287 0.000 1.092 339 H CA 1.908 58.233 56.048 0.462 0.000 1.309 339 H CB -1.481 28.580 29.762 0.498 0.000 1.382 339 H HN 0.521 nan 8.280 nan 0.000 0.535 340 N N 0.668 119.158 118.700 -0.351 0.000 2.244 340 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 340 N C 1.987 177.510 175.510 0.023 0.000 1.016 340 N CA 1.194 54.104 53.050 -0.233 0.000 0.866 340 N CB 0.009 38.361 38.487 -0.225 0.000 0.980 340 N HN 0.285 nan 8.380 nan 0.000 0.430 341 I N 0.262 120.858 120.570 0.042 0.000 2.179 341 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 341 I C 1.962 178.088 176.117 0.016 0.000 1.088 341 I CA 0.836 62.167 61.300 0.050 0.000 1.357 341 I CB -0.352 37.680 38.000 0.054 0.000 1.051 341 I HN -0.010 nan 8.210 nan 0.000 0.409 342 V N 0.824 120.690 119.914 -0.080 0.000 2.287 342 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 342 V C 2.116 178.168 176.094 -0.070 0.000 1.053 342 V CA 2.090 64.225 62.300 -0.274 0.000 1.027 342 V CB -0.713 30.556 31.823 -0.922 0.000 0.646 342 V HN 0.403 nan 8.190 nan 0.000 0.447 343 D N 0.281 120.750 120.400 0.115 0.000 2.144 343 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 343 D C 2.227 178.783 176.300 0.426 0.000 0.984 343 D CA 1.653 55.824 54.000 0.285 0.000 0.834 343 D CB -0.300 40.563 40.800 0.106 0.000 0.955 343 D HN 0.450 nan 8.370 nan 0.000 0.465 344 A N 0.621 123.681 122.820 0.399 0.000 1.877 344 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 344 A C 2.557 180.288 177.584 0.245 0.000 1.186 344 A CA 1.193 53.438 52.037 0.345 0.000 0.620 344 A CB -0.750 18.381 19.000 0.219 0.000 0.822 344 A HN 0.138 nan 8.150 nan 0.000 0.443 345 V N 0.330 120.338 119.914 0.158 0.000 2.295 345 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 345 V C 2.571 178.749 176.094 0.141 0.000 1.049 345 V CA 1.945 64.316 62.300 0.117 0.000 1.024 345 V CB -0.782 31.072 31.823 0.051 0.000 0.648 345 V HN 0.567 nan 8.190 nan 0.000 0.447 346 L N -1.454 119.859 121.223 0.150 0.000 2.083 346 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 346 L C 2.470 179.463 176.870 0.206 0.000 1.083 346 L CA 2.004 56.937 54.840 0.154 0.000 0.752 346 L CB -0.700 41.465 42.059 0.176 0.000 0.899 346 L HN 0.384 nan 8.230 nan 0.000 0.433 347 Y N 0.050 120.477 120.300 0.212 0.000 2.163 347 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 347 Y C 2.774 178.849 175.900 0.292 0.000 1.136 347 Y CA 1.680 59.953 58.100 0.288 0.000 1.147 347 Y CB -0.316 38.309 38.460 0.276 0.000 0.987 347 Y HN 0.150 nan 8.280 nan 0.000 0.509 348 C N 0.648 120.152 119.300 0.339 0.000 2.413 348 C HA -0.214 4.246 4.460 -0.000 0.000 0.277 348 C C 2.483 177.546 174.990 0.122 0.000 1.228 348 C CA 1.492 60.648 59.018 0.229 0.000 1.731 348 C CB -1.328 26.522 27.740 0.183 0.000 2.042 348 C HN 0.624 nan 8.230 nan 0.000 0.468 349 N N 0.870 119.621 118.700 0.085 0.000 2.104 349 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 349 N C 1.688 177.171 175.510 -0.046 0.000 1.024 349 N CA 1.165 54.234 53.050 0.031 0.000 0.853 349 N CB -0.532 37.976 38.487 0.034 0.000 1.008 349 N HN 0.615 nan 8.380 nan 0.000 0.424 350 K N 0.135 120.451 120.400 -0.140 0.000 2.097 350 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 350 K C 0.679 176.989 176.600 -0.483 0.000 1.049 350 K CA 1.284 57.354 56.287 -0.361 0.000 0.933 350 K CB -0.034 32.116 32.500 -0.584 0.000 0.717 350 K HN 0.372 nan 8.250 nan 0.000 0.442 351 H N -0.960 118.023 119.070 -0.145 0.000 2.549 351 H HA 0.274 4.830 4.556 -0.000 0.000 0.279 351 H C 0.440 175.746 175.328 -0.037 0.000 1.018 351 H CA 0.129 56.104 56.048 -0.121 0.000 1.175 351 H CB 0.970 30.607 29.762 -0.208 0.000 1.485 351 H HN 0.469 nan 8.280 nan 0.000 0.543 355 A N 2.801 125.701 122.820 0.133 0.000 2.269 355 A HA 0.408 4.728 4.320 -0.000 0.000 0.302 355 A C -1.243 176.452 177.584 0.185 0.000 1.266 355 A CA -0.270 51.850 52.037 0.138 0.000 0.894 355 A CB 0.124 19.191 19.000 0.112 0.000 1.147 355 A HN 0.512 nan 8.150 nan 0.000 0.537 356 Y N 2.866 123.194 120.300 0.046 0.000 2.434 356 Y HA 0.359 4.909 4.550 -0.000 0.000 0.341 356 Y C 0.224 176.157 175.900 0.056 0.000 0.965 356 Y CA -1.044 57.084 58.100 0.046 0.000 1.205 356 Y CB 0.785 39.279 38.460 0.057 0.000 1.121 356 Y HN 0.710 nan 8.280 nan 0.000 0.507 357 Q N 5.452 125.320 119.800 0.112 0.000 2.402 357 Q HA 0.368 4.708 4.340 -0.000 0.000 0.238 357 Q C 0.176 176.086 176.000 -0.151 0.000 1.126 357 Q CA 0.053 55.831 55.803 -0.042 0.000 0.904 357 Q CB 0.266 29.030 28.738 0.045 0.000 1.357 357 Q HN 1.066 nan 8.270 nan 0.000 0.491 358 G N 1.933 110.450 108.800 -0.471 0.000 3.137 358 G HA2 0.763 4.723 3.960 -0.000 0.000 0.163 358 G HA3 0.763 4.723 3.960 -0.000 0.000 0.163 358 G C 0.125 174.930 174.900 -0.158 0.000 1.602 358 G CA 0.167 44.972 45.100 -0.492 0.000 1.067 358 G HN 0.865 nan 8.290 nan 0.000 0.568 359 G N -2.448 106.270 108.800 -0.136 0.000 2.291 359 G HA2 0.464 4.424 3.960 -0.000 0.000 0.249 359 G HA3 0.464 4.424 3.960 -0.000 0.000 0.249 359 G C -0.782 174.089 174.900 -0.048 0.000 1.340 359 G CA 0.653 45.710 45.100 -0.071 0.000 1.017 359 G HN 1.378 nan 8.290 nan 0.000 0.470 360 T N -1.568 112.966 114.554 -0.033 0.000 2.900 360 T HA 0.459 4.809 4.350 -0.000 0.000 0.303 360 T C 1.630 176.297 174.700 -0.055 0.000 1.142 360 T CA 0.774 62.848 62.100 -0.043 0.000 1.007 360 T CB 0.775 69.622 68.868 -0.034 0.000 1.156 360 T HN 1.917 nan 8.240 nan 0.000 0.490 361 C N 2.755 121.992 119.300 -0.105 0.000 2.422 361 C HA 0.122 4.582 4.460 -0.000 0.000 0.286 361 C C 1.756 176.730 174.990 -0.027 0.000 1.412 361 C CA 0.806 59.748 59.018 -0.126 0.000 1.786 361 C CB -1.728 25.820 27.740 -0.320 0.000 1.835 361 C HN 0.816 nan 8.230 nan 0.000 0.533 362 N N 1.778 120.470 118.700 -0.015 0.000 2.322 362 N HA 0.097 4.837 4.740 -0.000 0.000 0.216 362 N C 0.660 176.144 175.510 -0.042 0.000 1.144 362 N CA -0.044 52.988 53.050 -0.030 0.000 0.830 362 N CB -0.109 38.313 38.487 -0.109 0.000 1.034 362 N HN 0.892 nan 8.380 nan 0.000 0.484 363 E N -1.837 118.364 120.200 0.003 0.000 3.362 363 E HA 0.398 4.747 4.350 -0.000 0.000 0.253 363 E C -0.172 176.444 176.600 0.028 0.000 0.962 363 E CA -0.742 55.684 56.400 0.042 0.000 1.399 363 E CB 0.181 29.950 29.700 0.115 0.000 1.668 363 E HN 0.074 nan 8.360 nan 0.000 0.563 364 T N -2.903 111.673 114.554 0.036 0.000 2.864 364 T HA 0.155 4.505 4.350 -0.000 0.000 0.289 364 T C 0.926 175.630 174.700 0.006 0.000 1.082 364 T CA -0.373 61.737 62.100 0.015 0.000 1.009 364 T CB 1.565 70.440 68.868 0.010 0.000 1.234 364 T HN 0.644 nan 8.240 nan 0.000 0.526 365 E N 0.867 121.066 120.200 -0.001 0.000 2.110 365 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 365 E C 1.741 178.334 176.600 -0.012 0.000 0.988 365 E CA 1.320 57.716 56.400 -0.006 0.000 0.804 365 E CB -0.519 29.176 29.700 -0.007 0.000 0.745 365 E HN 0.797 nan 8.360 nan 0.000 0.458 366 I N 2.162 122.718 120.570 -0.024 0.000 2.286 366 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 366 I C 2.844 178.919 176.117 -0.069 0.000 1.104 366 I CA 1.358 62.630 61.300 -0.047 0.000 1.397 366 I CB -0.344 37.622 38.000 -0.057 0.000 1.072 366 I HN 0.187 nan 8.210 nan 0.000 0.417 367 S N 1.430 117.084 115.700 -0.075 0.000 2.368 367 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 367 S C 2.249 176.830 174.600 -0.032 0.000 1.029 367 S CA 0.865 58.990 58.200 -0.125 0.000 0.988 367 S CB -0.561 62.578 63.200 -0.103 0.000 0.838 367 S HN 0.379 nan 8.310 nan 0.000 0.462 368 A N 2.381 125.209 122.820 0.013 0.000 1.902 368 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 368 A C 2.353 179.956 177.584 0.033 0.000 1.181 368 A CA 1.523 53.581 52.037 0.035 0.000 0.623 368 A CB -0.805 18.212 19.000 0.027 0.000 0.818 368 A HN 0.583 nan 8.150 nan 0.000 0.443 369 R N -0.825 119.688 120.500 0.022 0.000 2.081 369 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 369 R C 2.134 178.491 176.300 0.096 0.000 1.131 369 R CA 2.052 58.183 56.100 0.051 0.000 0.960 369 R CB -0.563 29.753 30.300 0.028 0.000 0.856 369 R HN 0.500 nan 8.270 nan 0.000 0.436 370 T N -0.113 114.449 114.554 0.012 0.000 2.746 370 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 370 T C 1.961 176.686 174.700 0.041 0.000 1.039 370 T CA 1.386 63.474 62.100 -0.019 0.000 1.142 370 T CB -0.376 68.420 68.868 -0.120 0.000 0.866 370 T HN 0.393 nan 8.240 nan 0.000 0.444 371 C N 1.130 120.452 119.300 0.037 0.000 2.411 371 C HA -0.024 4.436 4.460 -0.000 0.000 0.279 371 C C 2.833 177.856 174.990 0.056 0.000 1.288 371 C CA 0.107 59.160 59.018 0.059 0.000 1.764 371 C CB -1.260 26.529 27.740 0.082 0.000 1.974 371 C HN 0.370 nan 8.230 nan 0.000 0.498 372 V N 0.051 120.001 119.914 0.060 0.000 2.332 372 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 372 V C 2.390 178.447 176.094 -0.062 0.000 1.055 372 V CA 1.990 64.289 62.300 -0.002 0.000 1.038 372 V CB -0.834 30.969 31.823 -0.034 0.000 0.651 372 V HN 0.652 nan 8.190 nan 0.000 0.450 373 H N -0.866 118.176 119.070 -0.046 0.000 2.357 373 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 373 H C 2.418 177.704 175.328 -0.070 0.000 1.082 373 H CA 1.743 57.755 56.048 -0.059 0.000 1.342 373 H CB -0.049 29.668 29.762 -0.075 0.000 1.389 373 H HN 0.320 nan 8.280 nan 0.000 0.511 374 V N 1.272 121.213 119.914 0.045 0.000 2.332 374 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 374 V C 2.819 178.887 176.094 -0.044 0.000 1.055 374 V CA 1.686 63.967 62.300 -0.032 0.000 1.038 374 V CB -0.898 30.913 31.823 -0.020 0.000 0.651 374 V HN 0.467 nan 8.190 nan 0.000 0.450 375 A N -0.549 122.260 122.820 -0.018 0.000 1.898 375 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 375 A C 2.195 179.762 177.584 -0.030 0.000 1.181 375 A CA 1.512 53.541 52.037 -0.014 0.000 0.620 375 A CB -0.506 18.500 19.000 0.011 0.000 0.819 375 A HN 0.492 nan 8.150 nan 0.000 0.442 376 L N -0.876 120.314 121.223 -0.054 0.000 2.131 376 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 376 L C 2.988 179.832 176.870 -0.044 0.000 1.092 376 L CA 0.987 55.788 54.840 -0.065 0.000 0.759 376 L CB -0.398 41.589 42.059 -0.121 0.000 0.903 376 L HN 0.478 nan 8.230 nan 0.000 0.435 377 A N -0.448 122.346 122.820 -0.044 0.000 1.878 377 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 377 A C 2.404 179.960 177.584 -0.048 0.000 1.192 377 A CA 1.231 53.245 52.037 -0.038 0.000 0.619 377 A CB -0.502 18.467 19.000 -0.051 0.000 0.837 377 A HN 0.337 nan 8.150 nan 0.000 0.446 378 A N -1.943 120.833 122.820 -0.074 0.000 2.021 378 A HA 0.244 4.564 4.320 -0.000 0.000 0.216 378 A C 0.880 178.453 177.584 -0.019 0.000 1.163 378 A CA 0.638 52.632 52.037 -0.072 0.000 0.676 378 A CB -0.013 18.919 19.000 -0.113 0.000 0.818 378 A HN 0.366 nan 8.150 nan 0.000 0.453 379 R N -1.833 118.662 120.500 -0.008 0.000 3.157 379 R HA -0.090 4.250 4.340 -0.000 0.000 0.259 379 R C -2.696 173.622 176.300 0.030 0.000 1.018 379 R CA 0.696 56.803 56.100 0.012 0.000 0.678 379 R CB -3.262 27.047 30.300 0.014 0.000 1.225 379 R HN 0.532 nan 8.270 nan 0.000 0.408 385 I N 5.448 126.066 120.570 0.080 0.000 2.436 385 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 385 I C 0.031 176.145 176.117 -0.005 0.000 1.083 385 I CA 0.252 61.579 61.300 0.045 0.000 1.372 385 I CB 0.167 38.213 38.000 0.076 0.000 1.408 385 I HN 0.647 nan 8.210 nan 0.000 0.516 386 K N 7.609 128.006 120.400 -0.005 0.000 2.579 386 K HA 0.645 4.965 4.320 -0.000 0.000 0.284 386 K C -3.234 173.357 176.600 -0.015 0.000 0.990 386 K CA -1.526 54.749 56.287 -0.020 0.000 0.880 386 K CB 2.313 34.812 32.500 -0.002 0.000 1.488 386 K HN 0.067 nan 8.250 nan 0.000 0.425 387 P HA 0.414 nan 4.420 nan 0.000 0.317 387 P C 0.009 177.284 177.300 -0.042 0.000 1.307 387 P CA 0.327 63.412 63.100 -0.024 0.000 0.749 387 P CB 0.545 32.243 31.700 -0.003 0.000 1.377 391 F N 1.188 121.098 119.950 -0.067 0.000 2.571 391 F HA -0.393 4.134 4.527 -0.000 0.000 0.671 391 F C 1.283 177.052 175.800 -0.052 0.000 0.488 391 F CA 2.821 60.777 58.000 -0.073 0.000 0.731 391 F CB -1.047 37.910 39.000 -0.071 0.000 1.619 391 F HN 0.179 nan 8.300 nan 0.000 0.262 392 D N 0.889 121.029 120.400 -0.435 0.000 2.123 392 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 392 D C 1.720 177.791 176.300 -0.382 0.000 0.992 392 D CA 2.066 55.761 54.000 -0.508 0.000 0.833 392 D CB -0.336 40.369 40.800 -0.159 0.000 0.954 392 D HN 0.657 nan 8.370 nan 0.000 0.455 393 E N 0.596 120.662 120.200 -0.223 0.000 2.051 393 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 393 E C 2.255 178.762 176.600 -0.154 0.000 0.991 393 E CA 1.145 57.459 56.400 -0.143 0.000 0.799 393 E CB -0.612 29.042 29.700 -0.078 0.000 0.748 393 E HN 0.298 nan 8.360 nan 0.000 0.449 394 G N 0.827 109.520 108.800 -0.179 0.000 2.422 394 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 394 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 394 G C 1.542 176.346 174.900 -0.161 0.000 1.146 394 G CA 0.771 45.789 45.100 -0.136 0.000 0.769 394 G HN 0.182 nan 8.290 nan 0.000 0.547 395 L N 1.190 122.211 121.223 -0.337 0.000 2.027 395 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 395 L C 2.382 179.189 176.870 -0.105 0.000 1.074 395 L CA 2.105 56.779 54.840 -0.277 0.000 0.745 395 L CB -0.656 41.053 42.059 -0.584 0.000 0.898 395 L HN 0.229 nan 8.230 nan 0.000 0.433 396 N N 0.396 119.013 118.700 -0.139 0.000 2.061 396 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 396 N C 1.847 177.360 175.510 0.006 0.000 1.030 396 N CA 2.463 55.489 53.050 -0.040 0.000 0.856 396 N CB -0.340 38.105 38.487 -0.068 0.000 1.023 396 N HN 0.533 nan 8.380 nan 0.000 0.424 397 I N -0.264 120.294 120.570 -0.020 0.000 2.142 397 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 397 I C 2.231 178.363 176.117 0.024 0.000 1.078 397 I CA 0.822 62.121 61.300 -0.001 0.000 1.343 397 I CB -0.176 37.817 38.000 -0.013 0.000 1.046 397 I HN -0.023 nan 8.210 nan 0.000 0.405 398 V N 0.071 120.007 119.914 0.037 0.000 2.302 398 V HA -0.248 3.872 4.120 -0.000 0.000 0.243 398 V C 2.193 178.346 176.094 0.098 0.000 1.036 398 V CA 1.639 63.975 62.300 0.061 0.000 1.020 398 V CB -0.632 31.233 31.823 0.070 0.000 0.657 398 V HN 0.315 nan 8.190 nan 0.000 0.453 399 F N 2.007 121.940 119.950 -0.029 0.000 2.102 399 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 399 F C 2.277 178.062 175.800 -0.026 0.000 1.105 399 F CA 2.038 60.026 58.000 -0.020 0.000 1.239 399 F CB -0.325 38.663 39.000 -0.020 0.000 0.991 399 F HN 0.205 nan 8.300 nan 0.000 0.474 400 N N 0.326 119.080 118.700 0.090 0.000 2.216 400 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 400 N C 0.902 176.367 175.510 -0.075 0.000 1.017 400 N CA 0.831 53.869 53.050 -0.021 0.000 0.861 400 N CB -0.607 37.906 38.487 0.043 0.000 0.986 400 N HN 0.368 nan 8.380 nan 0.000 0.428 404 R N 0.917 121.336 120.500 -0.136 0.000 2.081 404 R HA 0.045 4.385 4.340 -0.000 0.000 0.235 404 R C 1.396 177.650 176.300 -0.076 0.000 1.131 404 R CA 2.027 58.078 56.100 -0.082 0.000 0.960 404 R CB -0.237 30.033 30.300 -0.050 0.000 0.856 404 R HN 0.137 nan 8.270 nan 0.000 0.436 405 T N 1.179 115.668 114.554 -0.109 0.000 2.812 405 T HA -0.032 4.318 4.350 -0.000 0.000 0.264 405 T C 1.899 176.537 174.700 -0.102 0.000 1.042 405 T CA 0.920 62.951 62.100 -0.116 0.000 1.140 405 T CB -0.084 68.622 68.868 -0.269 0.000 0.870 405 T HN 0.132 nan 8.240 nan 0.000 0.445 406 I N 1.448 121.947 120.570 -0.118 0.000 2.208 406 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 406 I C 2.891 178.969 176.117 -0.064 0.000 1.097 406 I CA 1.169 62.415 61.300 -0.091 0.000 1.363 406 I CB -0.436 37.503 38.000 -0.102 0.000 1.051 406 I HN 0.199 nan 8.210 nan 0.000 0.413 407 A N 0.816 123.596 122.820 -0.066 0.000 1.902 407 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 407 A C 2.295 179.860 177.584 -0.031 0.000 1.181 407 A CA 1.390 53.400 52.037 -0.045 0.000 0.623 407 A CB -0.826 18.147 19.000 -0.046 0.000 0.818 407 A HN 0.375 nan 8.150 nan 0.000 0.443 408 L N -0.726 120.479 121.223 -0.029 0.000 2.017 408 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 408 L C 2.554 179.417 176.870 -0.011 0.000 1.073 408 L CA 1.176 56.007 54.840 -0.014 0.000 0.745 408 L CB -0.564 41.494 42.059 -0.003 0.000 0.894 408 L HN 0.369 nan 8.230 nan 0.000 0.432 409 L N -0.750 120.462 121.223 -0.017 0.000 2.127 409 L HA -0.247 4.092 4.340 -0.000 0.000 0.211 409 L C 2.517 179.381 176.870 -0.011 0.000 1.089 409 L CA 1.205 56.038 54.840 -0.012 0.000 0.757 409 L CB -0.401 41.646 42.059 -0.020 0.000 0.899 409 L HN 0.357 nan 8.230 nan 0.000 0.434 410 Q N -0.641 119.150 119.800 -0.016 0.000 2.369 410 Q HA -0.060 4.280 4.340 -0.000 0.000 0.206 410 Q C 1.132 177.127 176.000 -0.008 0.000 0.963 410 Q CA 0.919 56.715 55.803 -0.013 0.000 0.894 410 Q CB -0.069 28.659 28.738 -0.017 0.000 0.965 410 Q HN 0.618 nan 8.270 nan 0.000 0.475 411 T N 0.000 114.550 114.554 -0.007 0.000 3.816 411 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 411 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 411 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 411 T HN 0.000 nan 8.240 nan 0.000 0.658