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 2ima_1_A DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPXXXXM QPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPXXXXXVPV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL EXXXNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVFKXXXXXX XXXXXXEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGXXASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKLKN 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.587 174.600 -0.021 0.000 1.055 -9 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 -9 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 -8 S N 0.080 115.766 115.700 -0.023 0.000 2.475 -8 S HA 0.414 4.882 4.470 -0.003 0.000 0.224 -8 S C 1.261 175.845 174.600 -0.028 0.000 1.042 -8 S CA 1.427 59.615 58.200 -0.020 0.000 0.935 -8 S CB 0.082 63.273 63.200 -0.014 0.000 0.801 -8 S HN 1.820 nan 8.310 nan 0.000 0.509 -7 G N 1.325 110.099 108.800 -0.043 0.000 2.160 -7 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.244 -7 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.244 -7 G C 0.534 175.391 174.900 -0.071 0.000 1.022 -7 G CA 0.497 45.556 45.100 -0.068 0.000 0.741 -7 G HN 0.497 nan 8.290 nan 0.000 0.508 -6 L N -1.072 120.123 121.223 -0.047 0.000 2.291 -6 L HA 0.104 4.443 4.340 -0.003 0.000 0.214 -6 L C 1.002 177.853 176.870 -0.031 0.000 1.120 -6 L CA 0.929 55.753 54.840 -0.027 0.000 0.799 -6 L CB 0.132 42.182 42.059 -0.015 0.000 0.925 -6 L HN 0.224 nan 8.230 nan 0.000 0.446 -5 V N 0.347 120.227 119.914 -0.056 0.000 2.383 -5 V HA 0.173 4.291 4.120 -0.003 0.000 0.261 -5 V C -1.315 174.733 176.094 -0.077 0.000 0.987 -5 V CA -0.686 61.585 62.300 -0.049 0.000 0.853 -5 V CB 0.745 32.534 31.823 -0.057 0.000 1.095 -5 V HN 0.069 nan 8.190 nan 0.000 0.461 -4 P HA 0.008 nan 4.420 nan 0.000 0.221 -4 P C 0.470 177.738 177.300 -0.054 0.000 1.150 -4 P CA 0.692 63.670 63.100 -0.204 0.000 0.800 -4 P CB 0.718 32.056 31.700 -0.602 0.000 0.787 -3 R N -0.615 119.908 120.500 0.038 0.000 2.574 -3 R HA 0.521 4.859 4.340 -0.003 0.000 0.288 -3 R C 0.059 176.405 176.300 0.077 0.000 1.004 -3 R CA 0.080 56.240 56.100 0.101 0.000 0.895 -3 R CB 2.196 32.622 30.300 0.209 0.000 1.191 -3 R HN 0.169 nan 8.270 nan 0.000 0.444 -2 G N 0.729 109.561 108.800 0.053 0.000 2.627 -2 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.214 -2 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.214 -2 G C 0.451 175.353 174.900 0.003 0.000 1.331 -2 G CA -0.018 45.110 45.100 0.048 0.000 0.891 -2 G HN 0.624 nan 8.290 nan 0.000 0.539 -1 S N -1.340 114.362 115.700 0.004 0.000 2.456 -1 S HA 0.385 4.853 4.470 -0.003 0.000 0.224 -1 S C 0.813 175.172 174.600 -0.401 0.000 1.035 -1 S CA 1.558 59.666 58.200 -0.154 0.000 0.940 -1 S CB 0.183 63.353 63.200 -0.049 0.000 0.799 -1 S HN 1.044 nan 8.310 nan 0.000 0.508 0 H N -0.393 118.678 119.070 0.000 0.000 2.928 0 H HA 0.529 5.083 4.556 -0.003 0.000 0.371 0 H C -0.671 174.660 175.328 0.005 0.000 1.186 0 H CA -0.913 55.127 56.048 -0.014 0.000 1.134 0 H CB 1.141 30.886 29.762 -0.029 0.000 1.824 0 H HN 0.075 nan 8.280 nan 0.000 0.554 1 M N 1.518 121.187 119.600 0.115 0.000 2.252 1 M HA -0.037 4.441 4.480 -0.003 0.000 0.329 1 M C 0.733 177.087 176.300 0.090 0.000 1.101 1 M CA 0.922 56.273 55.300 0.084 0.000 1.117 1 M CB 0.568 33.191 32.600 0.039 0.000 1.563 1 M HN 0.712 nan 8.290 nan 0.000 0.445 2 Q N 0.734 120.604 119.800 0.117 0.000 2.392 2 Q HA 0.068 4.406 4.340 -0.003 0.000 0.219 2 Q C 0.913 176.882 176.000 -0.052 0.000 0.895 2 Q CA 0.667 56.542 55.803 0.120 0.000 0.929 2 Q CB 0.565 29.480 28.738 0.296 0.000 1.077 2 Q HN 0.762 nan 8.270 nan 0.000 0.532 3 F N -0.110 119.662 119.950 -0.297 0.000 2.532 3 F HA 0.186 4.714 4.527 0.001 0.000 0.278 3 F C 0.485 176.223 175.800 -0.103 0.000 0.975 3 F CA -0.180 57.540 58.000 -0.467 0.000 1.292 3 F CB 0.799 39.361 39.000 -0.730 0.000 1.112 3 F HN -0.342 nan 8.300 nan 0.000 0.703 4 V N 3.055 122.936 119.914 -0.055 0.000 2.555 4 V HA 0.028 4.147 4.120 -0.003 0.000 0.286 4 V C 0.543 176.531 176.094 -0.177 0.000 1.044 4 V CA -0.103 62.125 62.300 -0.120 0.000 1.026 4 V CB 0.925 32.742 31.823 -0.010 0.000 0.981 4 V HN 0.342 nan 8.190 nan 0.000 0.480 5 N N 2.937 121.492 118.700 -0.242 0.000 2.416 5 N HA 0.055 4.794 4.740 -0.003 0.000 0.177 5 N C 0.317 175.633 175.510 -0.323 0.000 1.036 5 N CA 0.736 53.624 53.050 -0.269 0.000 0.901 5 N CB 0.283 38.598 38.487 -0.285 0.000 0.976 5 N HN 0.585 nan 8.380 nan 0.000 0.444 6 K N 0.302 120.383 120.400 -0.531 0.000 2.508 6 K HA 0.274 4.593 4.320 -0.003 0.000 0.260 6 K C -0.737 175.426 176.600 -0.727 0.000 0.949 6 K CA -0.449 55.414 56.287 -0.707 0.000 0.834 6 K CB 1.873 33.705 32.500 -1.114 0.000 1.365 6 K HN -0.086 nan 8.250 nan 0.000 0.437 7 Q N 1.795 121.337 119.800 -0.431 0.000 2.566 7 Q HA 0.232 4.570 4.340 -0.003 0.000 0.221 7 Q C -0.786 175.100 176.000 -0.189 0.000 1.195 7 Q CA -0.312 55.346 55.803 -0.242 0.000 0.967 7 Q CB -0.112 28.559 28.738 -0.112 0.000 1.337 7 Q HN 0.252 nan 8.270 nan 0.000 0.553 8 F N 1.245 121.185 119.950 -0.016 0.000 2.410 8 F HA 0.153 4.678 4.527 -0.003 0.000 0.334 8 F C 0.978 176.759 175.800 -0.032 0.000 1.134 8 F CA -0.272 57.723 58.000 -0.007 0.000 1.227 8 F CB 0.522 39.498 39.000 -0.041 0.000 1.194 8 F HN 0.296 nan 8.300 nan 0.000 0.571 9 N N 1.234 120.070 118.700 0.227 0.000 2.361 9 N HA 0.062 4.800 4.740 -0.003 0.000 0.302 9 N C 0.496 176.100 175.510 0.158 0.000 1.074 9 N CA -0.604 52.534 53.050 0.146 0.000 0.850 9 N CB 1.153 39.716 38.487 0.126 0.000 1.228 9 N HN 0.651 nan 8.380 nan 0.000 0.491 10 Y N 2.176 122.480 120.300 0.007 0.000 2.193 10 Y HA -0.164 4.384 4.550 -0.003 0.000 0.285 10 Y C 1.698 177.732 175.900 0.222 0.000 1.166 10 Y CA 1.877 60.025 58.100 0.080 0.000 1.181 10 Y CB 0.214 38.703 38.460 0.049 0.000 0.976 10 Y HN 0.459 nan 8.280 nan 0.000 0.520 11 K N 0.250 120.750 120.400 0.166 0.000 2.486 11 K HA -0.056 4.262 4.320 -0.003 0.000 0.194 11 K C -0.177 176.448 176.600 0.043 0.000 1.033 11 K CA 0.357 56.697 56.287 0.088 0.000 1.004 11 K CB -0.199 32.375 32.500 0.122 0.000 0.798 11 K HN 0.254 nan 8.250 nan 0.000 0.495 12 D N 2.949 123.400 120.400 0.085 0.000 2.533 12 D HA -0.017 4.621 4.640 -0.003 0.000 0.236 12 D C -2.227 174.063 176.300 -0.016 0.000 1.137 12 D CA -1.051 52.995 54.000 0.076 0.000 0.867 12 D CB 0.376 41.282 40.800 0.176 0.000 1.170 12 D HN 0.098 nan 8.370 nan 0.000 0.474 13 P HA -0.018 nan 4.420 nan 0.000 0.269 13 P C -0.033 177.180 177.300 -0.146 0.000 1.209 13 P CA -0.409 62.643 63.100 -0.079 0.000 0.776 13 P CB 0.640 32.318 31.700 -0.036 0.000 0.876 14 V N 3.224 122.994 119.914 -0.240 0.000 2.788 14 V HA -0.112 4.006 4.120 -0.003 0.000 0.307 14 V C 1.574 177.574 176.094 -0.157 0.000 1.069 14 V CA 1.086 63.204 62.300 -0.303 0.000 1.173 14 V CB -0.259 31.291 31.823 -0.454 0.000 0.925 14 V HN 0.793 nan 8.190 nan 0.000 0.492 15 N N 1.762 120.383 118.700 -0.132 0.000 2.145 15 N HA 0.259 4.997 4.740 -0.003 0.000 0.219 15 N C 1.013 176.500 175.510 -0.039 0.000 1.266 15 N CA 0.513 53.524 53.050 -0.065 0.000 0.902 15 N CB 0.960 39.422 38.487 -0.042 0.000 1.078 15 N HN 0.913 nan 8.380 nan 0.000 0.513 16 G N -0.572 108.205 108.800 -0.039 0.000 2.179 16 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.260 16 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.260 16 G C 0.499 175.434 174.900 0.057 0.000 0.977 16 G CA 0.723 45.830 45.100 0.013 0.000 0.641 16 G HN 0.268 nan 8.290 nan 0.000 0.533 17 V N 0.369 120.304 119.914 0.035 0.000 3.097 17 V HA 0.246 4.365 4.120 -0.003 0.000 0.223 17 V C 1.801 177.878 176.094 -0.029 0.000 1.199 17 V CA 1.976 64.291 62.300 0.025 0.000 1.260 17 V CB 0.365 32.180 31.823 -0.013 0.000 1.155 17 V HN 0.443 nan 8.190 nan 0.000 0.509 18 D N -0.809 119.534 120.400 -0.095 0.000 2.500 18 D HA 0.222 4.860 4.640 -0.003 0.000 0.217 18 D C 0.151 176.246 176.300 -0.342 0.000 1.159 18 D CA 0.181 54.028 54.000 -0.255 0.000 0.828 18 D CB 0.289 41.045 40.800 -0.073 0.000 1.039 18 D HN 0.430 nan 8.370 nan 0.000 0.512 19 I N 0.887 121.305 120.570 -0.253 0.000 2.447 19 I HA 0.725 4.894 4.170 -0.003 0.000 0.287 19 I C -0.864 175.059 176.117 -0.323 0.000 1.023 19 I CA -0.979 60.035 61.300 -0.477 0.000 1.083 19 I CB 2.004 39.720 38.000 -0.472 0.000 1.245 19 I HN 0.079 nan 8.210 nan 0.000 0.434 20 A N 5.000 127.625 122.820 -0.325 0.000 2.604 20 A HA 0.662 4.980 4.320 -0.003 0.000 0.295 20 A C -1.646 175.731 177.584 -0.345 0.000 1.067 20 A CA -0.516 51.363 52.037 -0.263 0.000 0.683 20 A CB 0.948 19.932 19.000 -0.026 0.000 1.281 20 A HN 0.568 nan 8.150 nan 0.000 0.407 21 Y N 1.455 121.668 120.300 -0.146 0.000 2.442 21 Y HA 0.453 5.002 4.550 -0.003 0.000 0.330 21 Y C 0.924 176.716 175.900 -0.180 0.000 1.129 21 Y CA 0.504 58.514 58.100 -0.150 0.000 1.365 21 Y CB 0.654 39.046 38.460 -0.113 0.000 1.233 21 Y HN 0.673 nan 8.280 nan 0.000 0.529 22 I N 0.248 120.777 120.570 -0.068 0.000 2.892 22 I HA 0.704 4.873 4.170 -0.003 0.000 0.306 22 I C -1.415 174.585 176.117 -0.195 0.000 1.078 22 I CA -1.359 59.824 61.300 -0.194 0.000 1.032 22 I CB 2.554 40.334 38.000 -0.367 0.000 1.229 22 I HN 0.460 nan 8.210 nan 0.000 0.435 23 K N 4.188 124.459 120.400 -0.215 0.000 2.345 23 K HA 0.558 4.877 4.320 -0.003 0.000 0.255 23 K C -1.181 175.303 176.600 -0.192 0.000 0.934 23 K CA -0.731 55.426 56.287 -0.217 0.000 0.801 23 K CB 1.558 33.926 32.500 -0.221 0.000 1.137 23 K HN 0.546 nan 8.250 nan 0.000 0.424 24 I N 5.437 125.906 120.570 -0.168 0.000 2.474 24 I HA 0.232 4.400 4.170 -0.003 0.000 0.287 24 I C -1.495 174.513 176.117 -0.182 0.000 1.048 24 I CA -2.565 58.677 61.300 -0.096 0.000 1.383 24 I CB -0.031 37.968 38.000 -0.002 0.000 1.412 24 I HN 0.690 nan 8.210 nan 0.000 0.531 31 Q N 4.741 124.557 119.800 0.026 0.000 2.259 31 Q HA 0.563 4.901 4.340 -0.003 0.000 0.246 31 Q C -2.301 173.648 176.000 -0.085 0.000 0.920 31 Q CA -1.345 54.436 55.803 -0.037 0.000 0.895 31 Q CB 0.938 29.664 28.738 -0.020 0.000 1.220 31 Q HN 0.447 nan 8.270 nan 0.000 0.439 32 P HA 0.010 nan 4.420 nan 0.000 0.268 32 P C -0.537 176.713 177.300 -0.084 0.000 1.208 32 P CA -0.016 63.002 63.100 -0.137 0.000 0.777 32 P CB 0.449 32.067 31.700 -0.136 0.000 0.875 33 V N -1.448 118.434 119.914 -0.054 0.000 2.735 33 V HA 0.496 4.614 4.120 -0.003 0.000 0.310 33 V C -0.077 176.102 176.094 0.141 0.000 1.061 33 V CA -1.371 60.951 62.300 0.037 0.000 0.913 33 V CB 1.799 33.546 31.823 -0.126 0.000 1.005 33 V HN 0.393 nan 8.190 nan 0.000 0.428 34 K N 2.552 123.092 120.400 0.233 0.000 2.368 34 K HA 0.690 5.009 4.320 -0.003 0.000 0.282 34 K C -0.124 176.461 176.600 -0.024 0.000 1.035 34 K CA 0.474 56.755 56.287 -0.009 0.000 0.973 34 K CB 0.801 33.241 32.500 -0.100 0.000 0.957 34 K HN 1.240 nan 8.250 nan 0.000 0.474 35 A N 3.902 126.570 122.820 -0.253 0.000 2.515 35 A HA 0.731 5.050 4.320 -0.003 0.000 0.296 35 A C -1.697 175.683 177.584 -0.340 0.000 1.094 35 A CA -0.779 51.252 52.037 -0.010 0.000 0.718 35 A CB 0.811 19.894 19.000 0.139 0.000 1.307 35 A HN 0.573 nan 8.150 nan 0.000 0.408 36 F N 0.613 120.601 119.950 0.063 0.000 2.507 36 F HA 0.471 4.996 4.527 -0.002 0.000 0.328 36 F C 0.353 175.852 175.800 -0.501 0.000 1.136 36 F CA -0.504 57.226 58.000 -0.449 0.000 0.930 36 F CB 2.364 40.924 39.000 -0.734 0.000 1.166 36 F HN 0.549 nan 8.300 nan 0.000 0.436 37 K N 4.871 124.754 120.400 -0.863 0.000 2.250 37 K HA 0.300 4.618 4.320 -0.003 0.000 0.285 37 K C 1.065 177.440 176.600 -0.375 0.000 1.097 37 K CA -0.125 55.457 56.287 -1.176 0.000 0.913 37 K CB 0.256 31.787 32.500 -1.615 0.000 1.179 37 K HN 0.852 nan 8.250 nan 0.000 0.462 38 I N 0.064 120.504 120.570 -0.217 0.000 2.876 38 I HA 0.118 4.287 4.170 -0.003 0.000 0.264 38 I C 0.342 176.329 176.117 -0.216 0.000 1.204 38 I CA 0.264 61.530 61.300 -0.057 0.000 1.485 38 I CB -0.098 37.835 38.000 -0.111 0.000 1.103 38 I HN 0.540 nan 8.210 nan 0.000 0.446 39 H N 0.192 119.008 119.070 -0.424 0.000 3.003 39 H HA 0.345 4.900 4.556 -0.001 0.000 0.327 39 H C -0.738 174.379 175.328 -0.353 0.000 1.353 39 H CA -0.862 54.875 56.048 -0.518 0.000 1.142 39 H CB 0.906 30.133 29.762 -0.891 0.000 1.864 39 H HN 0.058 nan 8.280 nan 0.000 0.529 40 N N 2.453 120.839 118.700 -0.524 0.000 2.292 40 N HA -0.032 4.706 4.740 -0.003 0.000 0.258 40 N C -0.259 175.261 175.510 0.017 0.000 1.261 40 N CA 1.112 54.036 53.050 -0.210 0.000 0.845 40 N CB 0.233 38.593 38.487 -0.211 0.000 1.064 40 N HN 0.638 nan 8.380 nan 0.000 0.471 41 K N 0.776 121.210 120.400 0.058 0.000 3.547 41 K HA -0.180 4.139 4.320 -0.003 0.000 0.309 41 K C -0.640 176.072 176.600 0.187 0.000 1.324 41 K CA 0.968 57.346 56.287 0.153 0.000 0.988 41 K CB -2.128 30.457 32.500 0.142 0.000 1.261 41 K HN 0.644 nan 8.250 nan 0.000 0.444 42 I N -0.246 120.389 120.570 0.108 0.000 2.478 42 I HA 0.372 4.541 4.170 -0.003 0.000 0.287 42 I C -0.462 175.655 176.117 -0.000 0.000 1.042 42 I CA -0.755 60.608 61.300 0.106 0.000 1.067 42 I CB 1.219 39.255 38.000 0.060 0.000 1.233 42 I HN -0.110 nan 8.210 nan 0.000 0.431 43 W N 4.891 126.192 121.300 0.001 0.000 2.706 43 W HA 0.694 5.352 4.660 -0.003 0.000 0.346 43 W C -0.777 175.782 176.519 0.067 0.000 1.071 43 W CA -0.754 56.601 57.345 0.017 0.000 1.206 43 W CB 1.801 31.262 29.460 0.000 0.000 1.413 43 W HN -0.003 nan 8.180 nan 0.000 0.542 44 V N 4.137 124.268 119.914 0.361 0.000 2.448 44 V HA 0.445 4.563 4.120 -0.003 0.000 0.295 44 V C -0.343 176.003 176.094 0.419 0.000 1.025 44 V CA -0.951 61.567 62.300 0.364 0.000 0.859 44 V CB 1.371 33.383 31.823 0.315 0.000 0.988 44 V HN 0.338 nan 8.190 nan 0.000 0.431 45 I N 6.748 127.533 120.570 0.358 0.000 2.371 45 I HA 0.330 4.499 4.170 -0.003 0.000 0.282 45 I C -2.252 173.967 176.117 0.169 0.000 1.031 45 I CA -1.858 59.614 61.300 0.288 0.000 1.180 45 I CB 2.020 40.151 38.000 0.218 0.000 1.336 45 I HN 0.430 nan 8.210 nan 0.000 0.467 46 P HA 0.148 nan 4.420 nan 0.000 0.225 46 P C -0.529 176.595 177.300 -0.293 0.000 1.768 46 P CA 0.337 63.252 63.100 -0.309 0.000 0.943 46 P CB -0.007 31.655 31.700 -0.063 0.000 1.936 47 E N 0.863 120.961 120.200 -0.170 0.000 2.393 47 E HA 0.350 4.698 4.350 -0.003 0.000 0.273 47 E C 0.038 176.622 176.600 -0.026 0.000 0.918 47 E CA -1.004 55.375 56.400 -0.035 0.000 0.773 47 E CB 1.856 31.694 29.700 0.229 0.000 1.275 47 E HN 0.068 nan 8.360 nan 0.000 0.451 48 R N 1.302 121.774 120.500 -0.047 0.000 2.537 48 R HA 0.056 4.394 4.340 -0.003 0.000 0.280 48 R C -0.025 176.276 176.300 0.002 0.000 1.058 48 R CA -0.167 55.918 56.100 -0.025 0.000 1.057 48 R CB -0.003 30.260 30.300 -0.060 0.000 0.973 48 R HN 0.417 nan 8.270 nan 0.000 0.438 49 D N 1.913 122.341 120.400 0.047 0.000 2.470 49 D HA 0.003 4.642 4.640 -0.003 0.000 0.226 49 D C 0.324 176.539 176.300 -0.142 0.000 1.196 49 D CA -0.059 53.981 54.000 0.067 0.000 0.979 49 D CB 0.291 41.185 40.800 0.157 0.000 1.059 49 D HN 0.499 nan 8.370 nan 0.000 0.515 50 T N 0.023 114.253 114.554 -0.541 0.000 3.176 50 T HA 0.162 4.511 4.350 -0.003 0.000 0.263 50 T C 0.936 175.311 174.700 -0.542 0.000 1.021 50 T CA -0.298 61.474 62.100 -0.546 0.000 0.905 50 T CB -0.383 68.113 68.868 -0.620 0.000 1.057 50 T HN 0.141 nan 8.240 nan 0.000 0.558 51 F N 1.562 121.532 119.950 0.033 0.000 2.537 51 F HA 0.188 4.713 4.527 -0.003 0.000 0.277 51 F C 2.749 178.584 175.800 0.057 0.000 1.013 51 F CA 0.602 58.627 58.000 0.040 0.000 1.332 51 F CB -0.689 38.343 39.000 0.053 0.000 1.108 51 F HN 0.259 nan 8.300 nan 0.000 0.679 52 T N -1.964 112.709 114.554 0.199 0.000 2.942 52 T HA -0.025 4.323 4.350 -0.003 0.000 0.265 52 T C 0.764 175.497 174.700 0.054 0.000 1.062 52 T CA 0.793 62.939 62.100 0.076 0.000 1.139 52 T CB -0.321 68.395 68.868 -0.253 0.000 0.883 52 T HN 0.022 nan 8.240 nan 0.000 0.468 53 N N 2.036 120.754 118.700 0.029 0.000 2.407 53 N HA 0.339 5.077 4.740 -0.003 0.000 0.277 53 N C -2.015 173.515 175.510 0.033 0.000 0.995 53 N CA -2.539 50.525 53.050 0.025 0.000 0.903 53 N CB 2.363 40.847 38.487 -0.005 0.000 1.218 53 N HN -0.053 nan 8.380 nan 0.000 0.487 54 P HA -0.104 nan 4.420 nan 0.000 0.218 54 P C 0.606 177.911 177.300 0.009 0.000 1.149 54 P CA 1.181 64.299 63.100 0.030 0.000 0.817 54 P CB 0.696 32.416 31.700 0.034 0.000 0.785 55 E N 0.307 120.512 120.200 0.008 0.000 2.106 55 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 55 E C 0.546 177.142 176.600 -0.007 0.000 0.984 55 E CA 0.683 57.083 56.400 0.001 0.000 0.806 55 E CB -0.118 29.585 29.700 0.004 0.000 0.750 55 E HN 0.523 nan 8.360 nan 0.000 0.458 56 E N 0.220 120.416 120.200 -0.007 0.000 2.122 56 E HA 0.123 4.472 4.350 -0.003 0.000 0.288 56 E C 0.545 177.119 176.600 -0.043 0.000 1.260 56 E CA -0.294 56.098 56.400 -0.015 0.000 1.344 56 E CB 0.850 30.547 29.700 -0.004 0.000 1.337 56 E HN 0.181 nan 8.360 nan 0.000 0.484 57 G N 1.871 110.642 108.800 -0.049 0.000 2.887 57 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.211 57 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.211 57 G C 0.322 175.168 174.900 -0.091 0.000 1.152 57 G CA -0.064 44.986 45.100 -0.082 0.000 0.769 57 G HN 0.411 nan 8.290 nan 0.000 0.541 58 D N -0.673 119.691 120.400 -0.060 0.000 2.450 58 D HA 0.365 5.003 4.640 -0.003 0.000 0.238 58 D C 0.277 176.561 176.300 -0.027 0.000 1.020 58 D CA -0.870 53.099 54.000 -0.050 0.000 1.010 58 D CB 1.321 42.097 40.800 -0.041 0.000 1.342 58 D HN -0.003 nan 8.370 nan 0.000 0.530 59 L N -0.056 121.158 121.223 -0.015 0.000 3.014 59 L HA 0.230 4.569 4.340 -0.003 0.000 0.263 59 L C 0.067 176.966 176.870 0.048 0.000 1.207 59 L CA -0.482 54.374 54.840 0.026 0.000 1.017 59 L CB -0.206 41.861 42.059 0.014 0.000 1.360 59 L HN 0.146 nan 8.230 nan 0.000 0.560 60 N N 1.636 120.331 118.700 -0.008 0.000 2.508 60 N HA 0.352 5.090 4.740 -0.003 0.000 0.285 60 N C -2.393 172.998 175.510 -0.199 0.000 1.144 60 N CA -1.241 51.764 53.050 -0.075 0.000 0.978 60 N CB 0.811 39.246 38.487 -0.086 0.000 1.180 60 N HN -0.114 nan 8.380 nan 0.000 0.484 61 P HA 0.215 nan 4.420 nan 0.000 0.271 61 P C -1.998 175.061 177.300 -0.402 0.000 1.218 61 P CA -0.683 61.914 63.100 -0.840 0.000 0.780 61 P CB -0.408 30.713 31.700 -0.965 0.000 0.901 69 P HA 0.390 nan 4.420 nan 0.000 0.215 69 P C 0.258 177.601 177.300 0.071 0.000 1.157 69 P CA 2.024 65.173 63.100 0.083 0.000 0.859 69 P CB -0.119 31.676 31.700 0.158 0.000 0.786 70 V N -0.908 119.036 119.914 0.049 0.000 2.638 70 V HA 0.663 4.782 4.120 -0.003 0.000 0.306 70 V C -0.291 175.759 176.094 -0.073 0.000 1.052 70 V CA -0.594 61.701 62.300 -0.009 0.000 0.885 70 V CB 2.149 33.953 31.823 -0.032 0.000 0.999 70 V HN 0.159 nan 8.190 nan 0.000 0.424 71 S N 3.099 118.771 115.700 -0.047 0.000 2.579 71 S HA 0.895 5.363 4.470 -0.003 0.000 0.272 71 S C -1.336 173.231 174.600 -0.056 0.000 1.141 71 S CA -0.764 57.368 58.200 -0.113 0.000 0.843 71 S CB 2.012 65.196 63.200 -0.027 0.000 1.122 71 S HN 1.922 nan 8.310 nan 0.000 0.468 72 Y N 0.598 120.640 120.300 -0.428 0.000 2.399 72 Y HA 0.610 5.159 4.550 -0.002 0.000 0.327 72 Y C -2.446 173.134 175.900 -0.534 0.000 1.111 72 Y CA -0.871 57.028 58.100 -0.336 0.000 1.047 72 Y CB 1.280 39.553 38.460 -0.312 0.000 1.259 72 Y HN 0.821 nan 8.280 nan 0.000 0.434 73 Y N 4.297 124.092 120.300 -0.841 0.000 2.376 73 Y HA 0.500 5.049 4.550 -0.002 0.000 0.340 73 Y C -0.736 174.756 175.900 -0.681 0.000 0.965 73 Y CA -0.991 56.768 58.100 -0.569 0.000 1.078 73 Y CB 1.902 40.175 38.460 -0.311 0.000 1.193 73 Y HN 0.552 nan 8.280 nan 0.000 0.452 74 D N 0.835 121.095 120.400 -0.233 0.000 2.323 74 D HA 0.118 4.756 4.640 -0.003 0.000 0.242 74 D C 0.489 176.825 176.300 0.059 0.000 1.347 74 D CA -0.270 53.693 54.000 -0.063 0.000 0.988 74 D CB 1.003 41.841 40.800 0.062 0.000 1.314 74 D HN 0.466 nan 8.370 nan 0.000 0.564 75 S N 1.189 116.915 115.700 0.042 0.000 2.440 75 S HA -0.182 4.286 4.470 -0.003 0.000 0.240 75 S C 1.559 176.195 174.600 0.060 0.000 1.014 75 S CA 1.303 59.530 58.200 0.045 0.000 0.980 75 S CB -0.223 62.987 63.200 0.017 0.000 0.775 75 S HN 0.413 nan 8.310 nan 0.000 0.499 76 T N 0.374 114.982 114.554 0.091 0.000 3.067 76 T HA 0.153 4.501 4.350 -0.003 0.000 0.257 76 T C 0.229 175.012 174.700 0.139 0.000 1.105 76 T CA -0.076 62.081 62.100 0.095 0.000 1.104 76 T CB -0.347 68.580 68.868 0.099 0.000 0.925 76 T HN 0.612 nan 8.240 nan 0.000 0.498 77 Y N 2.251 122.605 120.300 0.090 0.000 2.526 77 Y HA 0.305 4.854 4.550 -0.002 0.000 0.330 77 Y C 0.443 176.397 175.900 0.091 0.000 1.156 77 Y CA -1.666 56.519 58.100 0.141 0.000 1.419 77 Y CB 0.112 38.707 38.460 0.224 0.000 1.250 77 Y HN 0.043 nan 8.280 nan 0.000 0.540 78 L N 4.642 125.529 121.223 -0.560 0.000 3.598 78 L HA -0.272 4.066 4.340 -0.003 0.000 0.422 78 L C 0.649 177.340 176.870 -0.297 0.000 1.262 78 L CA 1.537 56.006 54.840 -0.619 0.000 0.889 78 L CB -1.870 39.567 42.059 -1.036 0.000 1.857 78 L HN 0.796 nan 8.230 nan 0.000 0.858 79 S N -3.946 111.659 115.700 -0.158 0.000 2.512 79 S HA 0.348 4.816 4.470 -0.003 0.000 0.216 79 S C 0.740 175.298 174.600 -0.069 0.000 1.006 79 S CA 0.339 58.487 58.200 -0.086 0.000 0.915 79 S CB 0.346 63.525 63.200 -0.034 0.000 0.824 79 S HN 0.784 nan 8.310 nan 0.000 0.497 80 T N -0.672 113.830 114.554 -0.087 0.000 2.912 80 T HA 0.511 4.860 4.350 -0.003 0.000 0.288 80 T C -0.116 174.506 174.700 -0.131 0.000 1.030 80 T CA -0.613 61.450 62.100 -0.062 0.000 1.020 80 T CB 1.552 70.408 68.868 -0.021 0.000 1.056 80 T HN -0.196 nan 8.240 nan 0.000 0.480 81 D N 1.075 121.421 120.400 -0.089 0.000 2.144 81 D HA -0.110 4.528 4.640 -0.003 0.000 0.199 81 D C 1.800 178.026 176.300 -0.124 0.000 0.984 81 D CA 1.051 54.966 54.000 -0.142 0.000 0.834 81 D CB -0.163 40.699 40.800 0.103 0.000 0.955 81 D HN 0.507 nan 8.370 nan 0.000 0.465 82 N N 0.968 119.647 118.700 -0.035 0.000 2.104 82 N HA -0.141 4.598 4.740 -0.003 0.000 0.190 82 N C 1.675 177.170 175.510 -0.025 0.000 1.024 82 N CA 0.773 53.819 53.050 -0.007 0.000 0.853 82 N CB -0.212 38.284 38.487 0.016 0.000 1.008 82 N HN 0.429 nan 8.380 nan 0.000 0.424 83 E N 0.837 121.009 120.200 -0.046 0.000 2.077 83 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 83 E C 1.806 178.367 176.600 -0.065 0.000 0.989 83 E CA 0.931 57.317 56.400 -0.024 0.000 0.800 83 E CB 0.060 29.735 29.700 -0.043 0.000 0.746 83 E HN 0.372 nan 8.360 nan 0.000 0.452 84 K N 0.566 120.821 120.400 -0.243 0.000 2.097 84 K HA -0.159 4.159 4.320 -0.003 0.000 0.205 84 K C 1.856 178.353 176.600 -0.172 0.000 1.050 84 K CA 1.386 57.448 56.287 -0.375 0.000 0.938 84 K CB -0.082 31.827 32.500 -0.985 0.000 0.718 84 K HN 0.040 nan 8.250 nan 0.000 0.442 85 D N 1.122 121.454 120.400 -0.113 0.000 2.097 85 D HA -0.185 4.453 4.640 -0.003 0.000 0.195 85 D C 1.746 178.081 176.300 0.057 0.000 0.989 85 D CA 1.169 55.199 54.000 0.048 0.000 0.827 85 D CB -0.084 40.765 40.800 0.082 0.000 0.966 85 D HN 0.119 nan 8.370 nan 0.000 0.456 86 N N -1.326 117.408 118.700 0.056 0.000 2.188 86 N HA -0.217 4.522 4.740 -0.003 0.000 0.184 86 N C 1.879 177.450 175.510 0.101 0.000 1.018 86 N CA 0.664 53.752 53.050 0.063 0.000 0.858 86 N CB -0.194 38.326 38.487 0.055 0.000 0.989 86 N HN 0.311 nan 8.380 nan 0.000 0.426 87 Y N 1.378 121.689 120.300 0.018 0.000 2.128 87 Y HA -0.237 4.312 4.550 -0.001 0.000 0.284 87 Y C 2.374 178.312 175.900 0.064 0.000 1.154 87 Y CA 1.422 59.557 58.100 0.059 0.000 1.149 87 Y CB -0.421 38.069 38.460 0.050 0.000 0.976 87 Y HN 0.075 nan 8.280 nan 0.000 0.505 88 L N 0.980 122.366 121.223 0.271 0.000 2.046 88 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 88 L C 2.002 178.916 176.870 0.073 0.000 1.077 88 L CA 1.886 56.815 54.840 0.150 0.000 0.747 88 L CB -0.699 41.332 42.059 -0.046 0.000 0.896 88 L HN 0.143 nan 8.230 nan 0.000 0.432 89 K N -0.786 119.645 120.400 0.052 0.000 2.155 89 K HA 0.013 4.332 4.320 -0.003 0.000 0.203 89 K C 2.005 178.616 176.600 0.019 0.000 1.052 89 K CA 0.953 57.263 56.287 0.037 0.000 0.948 89 K CB -0.529 31.987 32.500 0.027 0.000 0.728 89 K HN 0.521 nan 8.250 nan 0.000 0.448 90 G N 1.118 109.910 108.800 -0.014 0.000 2.402 90 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 90 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 90 G C 1.593 176.478 174.900 -0.026 0.000 1.162 90 G CA 0.432 45.496 45.100 -0.059 0.000 0.777 90 G HN 0.056 nan 8.290 nan 0.000 0.539 91 V N 1.024 120.923 119.914 -0.025 0.000 2.343 91 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 91 V C 3.157 179.402 176.094 0.252 0.000 1.051 91 V CA 2.365 64.730 62.300 0.108 0.000 1.036 91 V CB -0.945 30.938 31.823 0.100 0.000 0.654 91 V HN 0.376 nan 8.190 nan 0.000 0.451 92 T N -0.541 114.120 114.554 0.179 0.000 2.665 92 T HA -0.313 4.036 4.350 -0.003 0.000 0.268 92 T C 1.980 176.787 174.700 0.178 0.000 1.035 92 T CA 2.167 64.375 62.100 0.180 0.000 1.151 92 T CB -0.240 68.693 68.868 0.108 0.000 0.862 92 T HN 0.447 nan 8.240 nan 0.000 0.438 93 K N 0.415 120.878 120.400 0.105 0.000 2.057 93 K HA 0.023 4.341 4.320 -0.003 0.000 0.207 93 K C 2.254 178.909 176.600 0.092 0.000 1.049 93 K CA 0.956 57.293 56.287 0.083 0.000 0.931 93 K CB -0.230 32.294 32.500 0.040 0.000 0.714 93 K HN 0.295 nan 8.250 nan 0.000 0.440 94 L N -0.141 121.114 121.223 0.053 0.000 2.083 94 L HA -0.155 4.184 4.340 -0.003 0.000 0.209 94 L C 2.213 179.033 176.870 -0.084 0.000 1.083 94 L CA 1.063 55.880 54.840 -0.039 0.000 0.752 94 L CB -0.427 41.554 42.059 -0.129 0.000 0.899 94 L HN 0.144 nan 8.230 nan 0.000 0.433 95 F N 0.522 120.451 119.950 -0.034 0.000 2.134 95 F HA -0.209 4.319 4.527 0.001 0.000 0.299 95 F C 2.728 178.543 175.800 0.023 0.000 1.097 95 F CA 1.356 59.330 58.000 -0.043 0.000 1.264 95 F CB -0.174 38.852 39.000 0.044 0.000 1.001 95 F HN 0.043 nan 8.300 nan 0.000 0.479 96 E N -0.113 120.244 120.200 0.261 0.000 2.153 96 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 96 E C 2.248 178.982 176.600 0.223 0.000 0.988 96 E CA 0.816 57.360 56.400 0.241 0.000 0.811 96 E CB -0.421 29.389 29.700 0.184 0.000 0.746 96 E HN 0.383 nan 8.360 nan 0.000 0.466 97 R N 0.624 121.219 120.500 0.159 0.000 2.075 97 R HA -0.046 4.292 4.340 -0.003 0.000 0.232 97 R C 2.412 178.876 176.300 0.274 0.000 1.126 97 R CA 0.953 57.153 56.100 0.167 0.000 0.963 97 R CB -0.201 30.122 30.300 0.038 0.000 0.858 97 R HN 0.094 nan 8.270 nan 0.000 0.435 98 I N -0.436 120.236 120.570 0.170 0.000 2.202 98 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 98 I C 1.878 178.066 176.117 0.118 0.000 1.091 98 I CA 1.144 62.536 61.300 0.154 0.000 1.368 98 I CB -0.272 37.621 38.000 -0.178 0.000 1.058 98 I HN 0.232 nan 8.210 nan 0.000 0.410 99 Y N 1.457 121.737 120.300 -0.033 0.000 2.497 99 Y HA -0.225 4.325 4.550 -0.000 0.000 0.292 99 Y C 2.779 178.707 175.900 0.047 0.000 1.137 99 Y CA 1.246 59.323 58.100 -0.039 0.000 1.285 99 Y CB -0.154 38.289 38.460 -0.029 0.000 0.991 99 Y HN 0.243 nan 8.280 nan 0.000 0.556 100 S N -1.250 114.555 115.700 0.175 0.000 2.507 100 S HA -0.072 4.396 4.470 -0.003 0.000 0.235 100 S C 0.963 175.578 174.600 0.026 0.000 0.988 100 S CA 0.529 58.817 58.200 0.147 0.000 0.944 100 S CB -1.155 62.216 63.200 0.285 0.000 0.762 100 S HN 0.414 nan 8.310 nan 0.000 0.526 101 T N -1.025 113.508 114.554 -0.034 0.000 2.902 101 T HA 0.454 4.803 4.350 -0.003 0.000 0.283 101 T C 0.106 174.621 174.700 -0.308 0.000 1.009 101 T CA -0.667 61.356 62.100 -0.130 0.000 1.051 101 T CB 1.421 70.133 68.868 -0.260 0.000 0.999 101 T HN -0.112 nan 8.240 nan 0.000 0.474 102 D N 0.791 121.032 120.400 -0.265 0.000 2.133 102 D HA -0.106 4.533 4.640 -0.003 0.000 0.195 102 D C 1.855 177.851 176.300 -0.507 0.000 0.997 102 D CA 0.910 54.736 54.000 -0.291 0.000 0.840 102 D CB -0.265 40.492 40.800 -0.072 0.000 0.947 102 D HN 0.439 nan 8.370 nan 0.000 0.452 103 L N 0.618 121.243 121.223 -0.998 0.000 2.046 103 L HA 0.028 4.366 4.340 -0.003 0.000 0.208 103 L C 2.194 178.669 176.870 -0.659 0.000 1.077 103 L CA 1.986 56.204 54.840 -1.035 0.000 0.747 103 L CB -0.850 40.098 42.059 -1.851 0.000 0.896 103 L HN 0.078 nan 8.230 nan 0.000 0.432 104 G N -1.046 107.493 108.800 -0.435 0.000 2.422 104 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 104 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 104 G C 1.731 176.474 174.900 -0.262 0.000 1.140 104 G CA 0.578 45.610 45.100 -0.114 0.000 0.775 104 G HN 0.366 nan 8.290 nan 0.000 0.545 105 R N -0.462 119.789 120.500 -0.416 0.000 2.075 105 R HA 0.093 4.432 4.340 -0.003 0.000 0.232 105 R C 2.726 178.903 176.300 -0.204 0.000 1.126 105 R CA 1.189 57.010 56.100 -0.466 0.000 0.963 105 R CB -0.358 29.552 30.300 -0.649 0.000 0.858 105 R HN 0.358 nan 8.270 nan 0.000 0.435 106 M N 0.392 119.860 119.600 -0.219 0.000 2.065 106 M HA -0.195 4.283 4.480 -0.003 0.000 0.259 106 M C 2.337 178.494 176.300 -0.238 0.000 1.069 106 M CA 1.494 56.727 55.300 -0.111 0.000 1.110 106 M CB -0.457 32.141 32.600 -0.003 0.000 1.328 106 M HN 0.126 nan 8.290 nan 0.000 0.405 107 L N 0.718 121.568 121.223 -0.622 0.000 2.017 107 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 107 L C 2.097 178.774 176.870 -0.321 0.000 1.073 107 L CA 1.850 56.165 54.840 -0.875 0.000 0.745 107 L CB -0.565 40.999 42.059 -0.826 0.000 0.894 107 L HN 0.240 nan 8.230 nan 0.000 0.432 108 L N -1.257 119.839 121.223 -0.212 0.000 2.141 108 L HA -0.163 4.176 4.340 -0.003 0.000 0.209 108 L C 2.317 179.223 176.870 0.061 0.000 1.094 108 L CA 1.445 56.214 54.840 -0.119 0.000 0.763 108 L CB -0.853 40.980 42.059 -0.376 0.000 0.908 108 L HN 0.289 nan 8.230 nan 0.000 0.437 109 T N -1.081 113.530 114.554 0.094 0.000 2.708 109 T HA -0.174 4.175 4.350 -0.003 0.000 0.266 109 T C 2.147 176.940 174.700 0.155 0.000 1.037 109 T CA 1.738 63.932 62.100 0.158 0.000 1.146 109 T CB -0.127 68.823 68.868 0.137 0.000 0.865 109 T HN 0.258 nan 8.240 nan 0.000 0.435 110 S N 0.984 116.767 115.700 0.139 0.000 2.368 110 S HA 0.007 4.476 4.470 -0.003 0.000 0.225 110 S C 2.051 176.844 174.600 0.321 0.000 1.030 110 S CA 0.849 59.190 58.200 0.236 0.000 0.999 110 S CB -0.416 62.939 63.200 0.258 0.000 0.844 110 S HN 0.399 nan 8.310 nan 0.000 0.459 111 I N 1.050 121.748 120.570 0.212 0.000 2.179 111 I HA -0.147 4.021 4.170 -0.003 0.000 0.242 111 I C 2.134 178.354 176.117 0.171 0.000 1.088 111 I CA 0.977 62.394 61.300 0.195 0.000 1.357 111 I CB -0.408 37.667 38.000 0.125 0.000 1.051 111 I HN 0.150 nan 8.210 nan 0.000 0.409 112 V N 0.733 120.758 119.914 0.184 0.000 2.407 112 V HA -0.209 3.910 4.120 -0.003 0.000 0.248 112 V C 2.394 178.564 176.094 0.125 0.000 1.055 112 V CA 1.552 63.962 62.300 0.182 0.000 1.049 112 V CB -0.756 31.215 31.823 0.246 0.000 0.662 112 V HN 0.372 nan 8.190 nan 0.000 0.455 113 R N 0.607 121.185 120.500 0.131 0.000 2.276 113 R HA 0.071 4.409 4.340 -0.003 0.000 0.203 113 R C 1.681 177.978 176.300 -0.004 0.000 1.017 113 R CA 0.770 56.918 56.100 0.080 0.000 1.010 113 R CB -0.575 29.800 30.300 0.125 0.000 0.900 113 R HN 0.511 nan 8.270 nan 0.000 0.469 114 G N 1.447 110.218 108.800 -0.048 0.000 3.581 114 G HA2 0.192 4.150 3.960 -0.003 0.000 0.255 114 G HA3 0.192 4.150 3.960 -0.003 0.000 0.255 114 G C 0.209 174.956 174.900 -0.254 0.000 1.121 114 G CA -0.459 44.370 45.100 -0.451 0.000 1.739 114 G HN 0.103 nan 8.290 nan 0.000 0.646 115 I N 1.304 121.811 120.570 -0.105 0.000 2.741 115 I HA 0.040 4.208 4.170 -0.003 0.000 0.288 115 I C -1.776 174.473 176.117 0.221 0.000 1.192 115 I CA -1.313 60.026 61.300 0.064 0.000 1.426 115 I CB 0.906 38.917 38.000 0.019 0.000 1.367 115 I HN 0.082 nan 8.210 nan 0.000 0.563 116 P HA -0.100 nan 4.420 nan 0.000 0.262 116 P C -0.344 177.212 177.300 0.428 0.000 1.182 116 P CA -0.019 63.263 63.100 0.303 0.000 0.761 116 P CB 0.239 32.097 31.700 0.263 0.000 0.795 117 F N 3.729 123.732 119.950 0.089 0.000 2.602 117 F HA 0.075 4.601 4.527 -0.003 0.000 0.367 117 F C -0.025 175.695 175.800 -0.134 0.000 1.126 117 F CA -0.139 57.633 58.000 -0.380 0.000 1.321 117 F CB 0.174 38.776 39.000 -0.664 0.000 1.094 117 F HN 0.345 nan 8.300 nan 0.000 0.594 118 W N 5.949 126.402 121.300 -1.412 0.000 1.836 118 W HA 0.362 5.020 4.660 -0.003 0.000 0.449 118 W C 0.806 176.682 176.519 -1.071 0.000 0.787 118 W CA -0.875 55.955 57.345 -0.858 0.000 1.729 118 W CB 0.377 29.538 29.460 -0.499 0.000 1.802 118 W HN 0.669 nan 8.180 nan 0.000 0.257 119 G N 0.273 108.776 108.800 -0.495 0.000 4.098 119 G HA2 0.284 4.242 3.960 -0.003 0.000 0.300 119 G HA3 0.284 4.242 3.960 -0.003 0.000 0.300 119 G C 1.080 175.993 174.900 0.022 0.000 1.187 119 G CA -0.012 44.987 45.100 -0.167 0.000 0.964 119 G HN 0.495 nan 8.290 nan 0.000 0.559 120 G N -0.113 108.653 108.800 -0.056 0.000 2.939 120 G HA2 0.192 4.151 3.960 -0.003 0.000 0.210 120 G HA3 0.192 4.151 3.960 -0.003 0.000 0.210 120 G C 0.802 175.722 174.900 0.034 0.000 1.160 120 G CA 0.355 45.457 45.100 0.002 0.000 0.770 120 G HN 0.479 nan 8.290 nan 0.000 0.543 121 S N 0.174 115.889 115.700 0.024 0.000 2.565 121 S HA 0.317 4.785 4.470 -0.003 0.000 0.276 121 S C 1.807 176.446 174.600 0.067 0.000 1.326 121 S CA 0.378 58.602 58.200 0.040 0.000 1.045 121 S CB 1.109 64.332 63.200 0.038 0.000 0.918 121 S HN 0.311 nan 8.310 nan 0.000 0.505 122 T N 2.322 116.913 114.554 0.062 0.000 3.100 122 T HA 0.287 4.636 4.350 -0.003 0.000 0.253 122 T C 0.566 175.297 174.700 0.052 0.000 1.118 122 T CA 0.139 62.277 62.100 0.064 0.000 1.058 122 T CB -0.465 68.437 68.868 0.056 0.000 0.953 122 T HN 0.540 nan 8.240 nan 0.000 0.515 123 I N 2.362 122.961 120.570 0.047 0.000 2.325 123 I HA 0.253 4.421 4.170 -0.003 0.000 0.291 123 I C 0.933 177.081 176.117 0.051 0.000 1.019 123 I CA -0.543 60.783 61.300 0.043 0.000 1.302 123 I CB 1.340 39.362 38.000 0.037 0.000 1.401 123 I HN -0.041 nan 8.210 nan 0.000 0.485 124 D N 3.226 123.656 120.400 0.049 0.000 2.264 124 D HA -0.122 4.517 4.640 -0.003 0.000 0.208 124 D C 1.635 177.968 176.300 0.056 0.000 0.966 124 D CA 1.236 55.270 54.000 0.056 0.000 0.864 124 D CB 0.372 41.199 40.800 0.046 0.000 0.933 124 D HN 0.651 nan 8.370 nan 0.000 0.499 125 T N -2.799 111.784 114.554 0.049 0.000 3.134 125 T HA 0.201 4.549 4.350 -0.003 0.000 0.260 125 T C 0.437 175.168 174.700 0.052 0.000 1.027 125 T CA -0.594 61.533 62.100 0.046 0.000 0.913 125 T CB 0.549 69.438 68.868 0.034 0.000 1.046 125 T HN 0.015 nan 8.240 nan 0.000 0.553 126 E N 1.293 121.527 120.200 0.058 0.000 2.210 126 E HA 0.518 4.866 4.350 -0.003 0.000 0.266 126 E C -1.074 175.570 176.600 0.074 0.000 0.883 126 E CA -0.833 55.606 56.400 0.065 0.000 0.761 126 E CB 1.377 31.111 29.700 0.055 0.000 1.156 126 E HN 0.302 nan 8.360 nan 0.000 0.412 127 L N 3.898 125.183 121.223 0.104 0.000 2.357 127 L HA 0.550 4.889 4.340 -0.003 0.000 0.273 127 L C -0.010 177.003 176.870 0.237 0.000 1.080 127 L CA -0.419 54.505 54.840 0.139 0.000 0.803 127 L CB 1.173 43.329 42.059 0.162 0.000 1.174 127 L HN 0.527 nan 8.230 nan 0.000 0.443 128 K N 1.502 122.008 120.400 0.177 0.000 2.572 128 K HA 0.325 4.643 4.320 -0.003 0.000 0.263 128 K C -1.518 174.750 176.600 -0.553 0.000 0.932 128 K CA -0.648 55.575 56.287 -0.108 0.000 0.838 128 K CB 2.598 35.042 32.500 -0.093 0.000 1.366 128 K HN 0.285 nan 8.250 nan 0.000 0.425 129 V N 4.568 123.680 119.914 -1.337 0.000 3.096 129 V HA 0.248 4.367 4.120 -0.003 0.000 0.306 129 V C -0.047 175.724 176.094 -0.539 0.000 1.088 129 V CA 0.029 61.486 62.300 -1.404 0.000 1.129 129 V CB 0.606 31.628 31.823 -1.335 0.000 1.014 129 V HN 0.625 nan 8.190 nan 0.000 0.486 130 I N 4.726 125.110 120.570 -0.310 0.000 2.321 130 I HA 0.267 4.435 4.170 -0.003 0.000 0.291 130 I C 0.781 176.863 176.117 -0.058 0.000 0.998 130 I CA -0.439 60.815 61.300 -0.076 0.000 1.227 130 I CB 1.323 39.368 38.000 0.076 0.000 1.368 130 I HN 0.650 nan 8.210 nan 0.000 0.466 131 D N 2.618 122.984 120.400 -0.057 0.000 2.182 131 D HA -0.157 4.481 4.640 -0.003 0.000 0.201 131 D C 2.009 178.282 176.300 -0.045 0.000 0.986 131 D CA 1.690 55.649 54.000 -0.068 0.000 0.847 131 D CB 0.065 40.820 40.800 -0.074 0.000 0.942 131 D HN 0.635 nan 8.370 nan 0.000 0.467 132 T N -2.234 112.315 114.554 -0.007 0.000 3.148 132 T HA 0.021 4.369 4.350 -0.003 0.000 0.253 132 T C 1.055 175.847 174.700 0.152 0.000 1.134 132 T CA 0.030 62.130 62.100 0.000 0.000 1.051 132 T CB -0.021 68.859 68.868 0.019 0.000 0.959 132 T HN -0.120 nan 8.240 nan 0.000 0.525 133 N N 0.692 119.468 118.700 0.128 0.000 2.276 133 N HA 0.247 4.985 4.740 -0.003 0.000 0.212 133 N C -0.417 175.165 175.510 0.119 0.000 1.127 133 N CA -0.158 52.990 53.050 0.164 0.000 0.834 133 N CB -0.116 38.467 38.487 0.160 0.000 1.014 133 N HN 0.487 nan 8.380 nan 0.000 0.491 134 C N 0.070 119.414 119.300 0.073 0.000 3.108 134 C HA 0.729 5.187 4.460 -0.003 0.000 0.321 134 C C 0.147 175.136 174.990 -0.001 0.000 1.357 134 C CA -1.203 57.833 59.018 0.031 0.000 1.562 134 C CB 1.305 29.045 27.740 0.000 0.000 2.003 134 C HN 0.290 nan 8.230 nan 0.000 0.460 135 I N -0.575 119.954 120.570 -0.068 0.000 2.934 135 I HA 0.600 4.768 4.170 -0.003 0.000 0.306 135 I C -1.111 174.925 176.117 -0.136 0.000 1.110 135 I CA -0.523 60.694 61.300 -0.137 0.000 1.019 135 I CB 1.472 39.309 38.000 -0.273 0.000 1.227 135 I HN 0.390 nan 8.210 nan 0.000 0.434 136 N N 2.956 121.568 118.700 -0.147 0.000 2.408 136 N HA 0.392 5.130 4.740 -0.003 0.000 0.257 136 N C -0.849 174.583 175.510 -0.130 0.000 1.064 136 N CA -0.324 52.671 53.050 -0.092 0.000 0.952 136 N CB 1.799 40.161 38.487 -0.207 0.000 1.093 136 N HN 0.449 nan 8.380 nan 0.000 0.490 137 V N 4.551 124.430 119.914 -0.058 0.000 2.318 137 V HA 0.332 4.450 4.120 -0.003 0.000 0.271 137 V C 0.692 176.808 176.094 0.036 0.000 1.030 137 V CA -0.643 61.605 62.300 -0.087 0.000 0.844 137 V CB -0.000 31.784 31.823 -0.064 0.000 1.015 137 V HN 0.492 nan 8.190 nan 0.000 0.460 138 I N 4.747 125.333 120.570 0.026 0.000 2.519 138 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 138 I C 0.476 176.632 176.117 0.065 0.000 1.047 138 I CA -0.217 61.136 61.300 0.088 0.000 1.381 138 I CB 0.766 38.818 38.000 0.087 0.000 1.417 138 I HN 0.507 nan 8.210 nan 0.000 0.540 139 Q N 6.377 126.219 119.800 0.070 0.000 2.212 139 Q HA 0.281 4.620 4.340 -0.003 0.000 0.238 139 Q C -1.721 174.304 176.000 0.042 0.000 0.955 139 Q CA -1.891 53.936 55.803 0.040 0.000 0.906 139 Q CB 0.534 29.290 28.738 0.029 0.000 1.215 139 Q HN 0.299 nan 8.270 nan 0.000 0.478 140 P HA -0.190 nan 4.420 nan 0.000 0.217 140 P C 0.418 177.739 177.300 0.036 0.000 1.148 140 P CA 1.589 64.704 63.100 0.025 0.000 0.834 140 P CB 0.191 31.893 31.700 0.004 0.000 0.783 141 D N -2.469 117.948 120.400 0.028 0.000 2.340 141 D HA 0.103 4.742 4.640 -0.003 0.000 0.220 141 D C 1.428 177.749 176.300 0.034 0.000 1.039 141 D CA 0.541 54.556 54.000 0.025 0.000 0.866 141 D CB -0.785 40.023 40.800 0.014 0.000 0.913 141 D HN 0.232 nan 8.370 nan 0.000 0.523 142 G N 0.223 109.054 108.800 0.051 0.000 2.195 142 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.246 142 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.246 142 G C 0.522 175.479 174.900 0.095 0.000 0.984 142 G CA 0.422 45.561 45.100 0.065 0.000 0.633 142 G HN 0.803 nan 8.290 nan 0.000 0.525 143 S N -0.023 115.718 115.700 0.070 0.000 2.596 143 S HA 0.669 5.137 4.470 -0.003 0.000 0.260 143 S C -0.114 174.563 174.600 0.127 0.000 1.336 143 S CA 0.521 58.755 58.200 0.058 0.000 0.993 143 S CB 1.149 64.335 63.200 -0.023 0.000 0.923 143 S HN 1.867 nan 8.310 nan 0.000 0.567 144 Y N -1.720 118.569 120.300 -0.020 0.000 2.597 144 Y HA 0.777 5.325 4.550 -0.003 0.000 0.340 144 Y C -0.808 175.076 175.900 -0.026 0.000 1.097 144 Y CA -1.484 56.600 58.100 -0.027 0.000 1.037 144 Y CB 1.219 39.655 38.460 -0.039 0.000 1.305 144 Y HN 0.983 nan 8.280 nan 0.000 0.463 145 R N 1.056 121.592 120.500 0.061 0.000 2.744 145 R HA 0.713 5.051 4.340 -0.003 0.000 0.279 145 R C -1.224 175.142 176.300 0.110 0.000 0.977 145 R CA -0.993 55.103 56.100 -0.006 0.000 0.906 145 R CB 2.036 32.328 30.300 -0.014 0.000 1.197 145 R HN 0.744 nan 8.270 nan 0.000 0.463 146 S N 0.813 116.563 115.700 0.083 0.000 2.528 146 S HA 0.063 4.531 4.470 -0.003 0.000 0.277 146 S C -0.468 174.161 174.600 0.047 0.000 1.297 146 S CA -0.460 57.781 58.200 0.068 0.000 1.052 146 S CB 0.565 63.795 63.200 0.051 0.000 0.917 146 S HN 0.653 nan 8.310 nan 0.000 0.492 147 E N 3.631 123.849 120.200 0.030 0.000 2.224 147 E HA 0.278 4.627 4.350 -0.003 0.000 0.265 147 E C -0.889 175.752 176.600 0.068 0.000 0.878 147 E CA -0.612 55.826 56.400 0.064 0.000 0.759 147 E CB 1.043 30.793 29.700 0.084 0.000 1.164 147 E HN 0.708 nan 8.360 nan 0.000 0.414 148 E N 3.637 123.909 120.200 0.120 0.000 2.373 148 E HA 0.305 4.654 4.350 -0.003 0.000 0.267 148 E C -0.275 176.420 176.600 0.157 0.000 1.032 148 E CA -0.032 56.454 56.400 0.143 0.000 0.889 148 E CB 0.889 30.718 29.700 0.214 0.000 0.984 148 E HN 0.420 nan 8.360 nan 0.000 0.425 149 L N -0.192 121.118 121.223 0.146 0.000 2.491 149 L HA 0.553 4.892 4.340 -0.003 0.000 0.254 149 L C -0.371 176.584 176.870 0.141 0.000 1.048 149 L CA -1.036 53.906 54.840 0.169 0.000 0.855 149 L CB 1.681 43.852 42.059 0.187 0.000 1.466 149 L HN 0.186 nan 8.230 nan 0.000 0.409 150 N N 0.189 118.973 118.700 0.139 0.000 2.463 150 N HA 0.364 5.102 4.740 -0.003 0.000 0.183 150 N C -0.667 174.894 175.510 0.086 0.000 1.064 150 N CA 0.456 53.576 53.050 0.116 0.000 0.879 150 N CB 0.763 39.320 38.487 0.117 0.000 1.148 150 N HN 0.534 nan 8.380 nan 0.000 0.451 151 L N 0.183 121.453 121.223 0.078 0.000 2.513 151 L HA 0.559 4.897 4.340 -0.003 0.000 0.261 151 L C -1.791 175.092 176.870 0.022 0.000 0.945 151 L CA -0.717 54.152 54.840 0.048 0.000 0.848 151 L CB 2.116 44.252 42.059 0.129 0.000 1.334 151 L HN -0.279 nan 8.230 nan 0.000 0.407 152 V N 5.504 125.357 119.914 -0.102 0.000 2.588 152 V HA 0.564 4.683 4.120 -0.003 0.000 0.304 152 V C -0.562 175.607 176.094 0.125 0.000 1.042 152 V CA -0.576 61.702 62.300 -0.038 0.000 0.877 152 V CB 1.963 33.575 31.823 -0.352 0.000 0.996 152 V HN 0.511 nan 8.190 nan 0.000 0.425 153 I N 5.789 126.508 120.570 0.248 0.000 2.321 153 I HA 0.536 4.704 4.170 -0.003 0.000 0.291 153 I C -0.127 176.234 176.117 0.408 0.000 0.998 153 I CA -0.145 61.360 61.300 0.343 0.000 1.227 153 I CB 1.228 39.467 38.000 0.399 0.000 1.368 153 I HN 0.541 nan 8.210 nan 0.000 0.466 154 I N 3.363 124.190 120.570 0.428 0.000 2.934 154 I HA 0.682 4.851 4.170 -0.003 0.000 0.306 154 I C 0.499 176.859 176.117 0.405 0.000 1.110 154 I CA -0.590 60.941 61.300 0.384 0.000 1.019 154 I CB 2.382 40.605 38.000 0.372 0.000 1.227 154 I HN 0.624 nan 8.210 nan 0.000 0.434 155 G N 4.144 113.069 108.800 0.207 0.000 2.606 155 G HA2 0.393 4.352 3.960 -0.003 0.000 0.252 155 G HA3 0.393 4.352 3.960 -0.003 0.000 0.252 155 G C -2.691 172.364 174.900 0.258 0.000 1.206 155 G CA -0.848 44.380 45.100 0.213 0.000 0.861 155 G HN 0.411 nan 8.290 nan 0.000 0.561 156 P HA 0.131 nan 4.420 nan 0.000 0.273 156 P C 0.357 177.741 177.300 0.141 0.000 1.250 156 P CA -0.282 62.965 63.100 0.246 0.000 0.793 156 P CB 1.445 33.296 31.700 0.251 0.000 1.011 157 S N -0.036 115.718 115.700 0.090 0.000 2.307 157 S HA 0.373 4.842 4.470 -0.003 0.000 0.252 157 S C 1.831 176.444 174.600 0.022 0.000 1.204 157 S CA 0.360 58.584 58.200 0.039 0.000 1.018 157 S CB -0.586 62.632 63.200 0.029 0.000 1.077 157 S HN 0.434 nan 8.310 nan 0.000 0.454 158 A N 0.738 123.579 122.820 0.034 0.000 1.865 158 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 158 A C 1.009 178.516 177.584 -0.128 0.000 1.191 158 A CA 1.808 53.901 52.037 0.093 0.000 0.623 158 A CB -1.008 18.140 19.000 0.246 0.000 0.826 158 A HN 0.744 nan 8.150 nan 0.000 0.444 159 D N -0.309 119.919 120.400 -0.285 0.000 2.359 159 D HA 0.284 4.923 4.640 -0.003 0.000 0.250 159 D C 0.923 176.976 176.300 -0.411 0.000 1.264 159 D CA -0.108 53.486 54.000 -0.676 0.000 0.911 159 D CB 0.074 40.606 40.800 -0.446 0.000 1.056 159 D HN 0.334 nan 8.370 nan 0.000 0.499 160 I N 3.566 123.865 120.570 -0.451 0.000 2.286 160 I HA -0.255 3.914 4.170 -0.003 0.000 0.248 160 I C 1.888 177.768 176.117 -0.395 0.000 1.115 160 I CA 0.937 62.027 61.300 -0.350 0.000 1.392 160 I CB -0.056 37.623 38.000 -0.535 0.000 1.065 160 I HN 0.563 nan 8.210 nan 0.000 0.418 161 I N -1.813 118.452 120.570 -0.508 0.000 3.812 161 I HA 0.024 4.193 4.170 -0.003 0.000 0.320 161 I C 1.295 176.903 176.117 -0.849 0.000 1.276 161 I CA 0.150 60.978 61.300 -0.787 0.000 1.164 161 I CB -0.354 37.303 38.000 -0.572 0.000 1.009 161 I HN 0.125 nan 8.210 nan 0.000 0.431 162 Q N 2.580 122.097 119.800 -0.471 0.000 2.837 162 Q HA 0.166 4.504 4.340 -0.003 0.000 0.235 162 Q C -1.000 174.990 176.000 -0.018 0.000 1.348 162 Q CA -0.459 55.190 55.803 -0.257 0.000 0.990 162 Q CB 0.090 28.743 28.738 -0.141 0.000 1.570 162 Q HN 0.242 nan 8.270 nan 0.000 0.575 163 F N 2.453 122.421 119.950 0.032 0.000 2.429 163 F HA 0.247 4.772 4.527 -0.005 0.000 0.348 163 F C 0.751 176.645 175.800 0.157 0.000 1.109 163 F CA -0.634 57.454 58.000 0.147 0.000 1.232 163 F CB 0.590 39.734 39.000 0.241 0.000 1.157 163 F HN 0.433 nan 8.300 nan 0.000 0.564 164 E N 0.260 120.695 120.200 0.391 0.000 2.416 164 E HA 0.458 4.807 4.350 -0.003 0.000 0.280 164 E C -2.109 174.632 176.600 0.235 0.000 1.055 164 E CA -1.083 55.475 56.400 0.263 0.000 0.825 164 E CB 1.452 31.250 29.700 0.163 0.000 1.312 164 E HN 0.531 nan 8.360 nan 0.000 0.452 165 C N 2.358 121.759 119.300 0.168 0.000 2.293 165 C HA 0.651 5.109 4.460 -0.003 0.000 0.323 165 C C -0.746 174.305 174.990 0.103 0.000 1.240 165 C CA -0.186 58.926 59.018 0.157 0.000 1.497 165 C CB -0.855 26.987 27.740 0.169 0.000 2.171 165 C HN 0.717 nan 8.230 nan 0.000 0.465 166 K N 3.916 124.385 120.400 0.117 0.000 2.378 166 K HA 0.946 5.264 4.320 -0.003 0.000 0.244 166 K C -0.829 175.809 176.600 0.064 0.000 1.039 166 K CA -0.399 55.920 56.287 0.054 0.000 0.863 166 K CB 1.878 34.373 32.500 -0.008 0.000 1.326 166 K HN 0.643 nan 8.250 nan 0.000 0.460 167 S N -0.504 115.174 115.700 -0.036 0.000 2.611 167 S HA 0.517 4.985 4.470 -0.003 0.000 0.268 167 S C -1.204 173.296 174.600 -0.167 0.000 1.156 167 S CA -1.058 57.126 58.200 -0.028 0.000 0.817 167 S CB 0.299 63.595 63.200 0.161 0.000 1.122 167 S HN 0.400 nan 8.310 nan 0.000 0.466 168 F N 1.701 121.725 119.950 0.124 0.000 2.427 168 F HA 0.610 5.136 4.527 -0.002 0.000 0.352 168 F C 1.434 177.301 175.800 0.112 0.000 1.100 168 F CA 0.525 58.571 58.000 0.078 0.000 1.191 168 F CB 0.781 39.815 39.000 0.057 0.000 1.128 168 F HN 0.960 nan 8.300 nan 0.000 0.533 169 G N 1.539 110.495 108.800 0.260 0.000 2.562 169 G HA2 0.155 4.114 3.960 -0.003 0.000 0.275 169 G HA3 0.155 4.114 3.960 -0.003 0.000 0.275 169 G C -1.261 173.772 174.900 0.223 0.000 1.196 169 G CA -0.327 44.899 45.100 0.210 0.000 0.908 169 G HN 0.667 nan 8.290 nan 0.000 0.524 170 H N -0.388 118.751 119.070 0.116 0.000 2.499 170 H HA 0.244 4.799 4.556 -0.003 0.000 0.340 170 H C 0.834 176.204 175.328 0.071 0.000 1.148 170 H CA -0.401 55.704 56.048 0.094 0.000 1.215 170 H CB 1.937 31.759 29.762 0.099 0.000 1.529 170 H HN 0.661 nan 8.280 nan 0.000 0.510 171 E N 2.068 122.159 120.200 -0.183 0.000 2.204 171 E HA -0.088 4.261 4.350 -0.003 0.000 0.195 171 E C 1.111 177.767 176.600 0.093 0.000 0.990 171 E CA 1.071 57.446 56.400 -0.043 0.000 0.821 171 E CB 0.615 30.250 29.700 -0.109 0.000 0.750 171 E HN 0.339 nan 8.360 nan 0.000 0.477 172 V N 0.215 120.297 119.914 0.279 0.000 3.137 172 V HA 0.075 4.193 4.120 -0.003 0.000 0.236 172 V C 0.791 176.997 176.094 0.188 0.000 1.260 172 V CA 0.088 62.526 62.300 0.229 0.000 1.244 172 V CB 0.456 32.408 31.823 0.215 0.000 1.016 172 V HN 0.044 nan 8.190 nan 0.000 0.477 173 L N 1.532 122.891 121.223 0.227 0.000 2.371 173 L HA 0.335 4.674 4.340 -0.003 0.000 0.272 173 L C -0.098 176.808 176.870 0.059 0.000 1.124 173 L CA 0.157 54.988 54.840 -0.016 0.000 0.816 173 L CB 0.381 42.266 42.059 -0.290 0.000 1.129 173 L HN 0.267 nan 8.230 nan 0.000 0.448 174 N N 3.188 121.898 118.700 0.017 0.000 2.918 174 N HA 0.206 4.944 4.740 -0.003 0.000 0.247 174 N C 0.884 176.438 175.510 0.073 0.000 1.117 174 N CA -0.267 52.826 53.050 0.072 0.000 1.005 174 N CB 0.652 39.193 38.487 0.090 0.000 1.297 174 N HN 0.557 nan 8.380 nan 0.000 0.513 175 L N 0.252 121.541 121.223 0.109 0.000 2.201 175 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 175 L C 2.299 179.290 176.870 0.203 0.000 1.105 175 L CA 1.021 55.952 54.840 0.151 0.000 0.775 175 L CB -0.487 41.705 42.059 0.221 0.000 0.913 175 L HN 0.581 nan 8.230 nan 0.000 0.440 176 T N -3.933 110.734 114.554 0.189 0.000 3.129 176 T HA 0.073 4.422 4.350 -0.003 0.000 0.251 176 T C 1.489 176.317 174.700 0.213 0.000 1.117 176 T CA 0.026 62.245 62.100 0.199 0.000 1.034 176 T CB 0.093 69.062 68.868 0.169 0.000 0.968 176 T HN 0.287 nan 8.240 nan 0.000 0.526 177 R N 0.713 121.364 120.500 0.253 0.000 2.538 177 R HA 0.211 4.550 4.340 -0.003 0.000 0.372 177 R C 0.497 177.108 176.300 0.518 0.000 0.950 177 R CA 0.143 56.490 56.100 0.411 0.000 1.168 177 R CB 0.382 30.879 30.300 0.330 0.000 1.542 177 R HN 0.402 nan 8.270 nan 0.000 0.536 178 N N -0.613 118.270 118.700 0.305 0.000 2.238 178 N HA 0.079 4.818 4.740 -0.003 0.000 0.235 178 N C 0.930 176.578 175.510 0.229 0.000 1.209 178 N CA 0.543 53.693 53.050 0.167 0.000 0.879 178 N CB 1.146 39.544 38.487 -0.149 0.000 1.136 178 N HN 0.157 nan 8.380 nan 0.000 0.517 179 G N 0.192 109.244 108.800 0.421 0.000 2.234 179 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.260 179 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.260 179 G C 0.557 175.725 174.900 0.446 0.000 0.987 179 G CA 0.616 46.019 45.100 0.506 0.000 0.625 179 G HN 0.299 nan 8.290 nan 0.000 0.532 180 Y N 0.939 121.336 120.300 0.162 0.000 2.153 180 Y HA 0.352 4.900 4.550 -0.003 0.000 0.289 180 Y C 2.294 178.351 175.900 0.262 0.000 1.127 180 Y CA 1.583 59.803 58.100 0.201 0.000 1.131 180 Y CB -0.829 37.761 38.460 0.217 0.000 0.995 180 Y HN 1.447 nan 8.280 nan 0.000 0.505 181 G N -0.390 108.657 108.800 0.411 0.000 2.795 181 G HA2 0.113 4.072 3.960 -0.003 0.000 0.664 181 G HA3 0.113 4.072 3.960 -0.003 0.000 0.664 181 G C -0.565 174.506 174.900 0.285 0.000 1.381 181 G CA -0.316 44.958 45.100 0.291 0.000 0.853 181 G HN 0.864 nan 8.290 nan 0.000 0.545 182 S N -1.755 114.088 115.700 0.238 0.000 2.547 182 S HA 0.741 5.209 4.470 -0.003 0.000 0.270 182 S C -0.330 174.405 174.600 0.225 0.000 1.150 182 S CA 0.134 58.482 58.200 0.247 0.000 0.850 182 S CB 1.565 64.922 63.200 0.262 0.000 1.118 182 S HN 1.687 nan 8.310 nan 0.000 0.461 183 T N 3.433 118.132 114.554 0.242 0.000 2.871 183 T HA 0.165 4.514 4.350 -0.003 0.000 0.296 183 T C -0.309 174.523 174.700 0.220 0.000 0.998 183 T CA 0.196 62.416 62.100 0.201 0.000 1.162 183 T CB -0.045 68.951 68.868 0.214 0.000 0.947 183 T HN 0.482 nan 8.240 nan 0.000 0.536 184 Q N 2.272 122.142 119.800 0.116 0.000 2.256 184 Q HA 0.334 4.672 4.340 -0.003 0.000 0.257 184 Q C -1.050 174.976 176.000 0.043 0.000 0.936 184 Q CA -0.353 55.541 55.803 0.151 0.000 0.903 184 Q CB 1.371 30.191 28.738 0.138 0.000 1.263 184 Q HN 0.641 nan 8.270 nan 0.000 0.440 185 Y N 1.802 122.164 120.300 0.103 0.000 2.334 185 Y HA 0.413 4.962 4.550 -0.003 0.000 0.336 185 Y C 0.277 176.259 175.900 0.137 0.000 0.960 185 Y CA -0.490 57.683 58.100 0.122 0.000 1.164 185 Y CB 1.090 39.591 38.460 0.069 0.000 1.155 185 Y HN 0.414 nan 8.280 nan 0.000 0.478 186 I N 5.096 125.831 120.570 0.276 0.000 2.306 186 I HA 0.337 4.505 4.170 -0.003 0.000 0.288 186 I C -0.056 176.258 176.117 0.328 0.000 1.036 186 I CA -0.674 60.785 61.300 0.264 0.000 1.221 186 I CB 0.670 38.783 38.000 0.188 0.000 1.385 186 I HN 0.466 nan 8.210 nan 0.000 0.472 187 R N 5.918 126.616 120.500 0.329 0.000 2.351 187 R HA 0.372 4.711 4.340 -0.003 0.000 0.318 187 R C -1.008 175.545 176.300 0.422 0.000 1.055 187 R CA 0.187 56.503 56.100 0.361 0.000 0.968 187 R CB 0.393 30.879 30.300 0.310 0.000 0.974 187 R HN 0.424 nan 8.270 nan 0.000 0.439 188 F N 0.991 121.048 119.950 0.179 0.000 2.628 188 F HA 0.303 4.828 4.527 -0.004 0.000 0.309 188 F C -1.186 174.643 175.800 0.047 0.000 1.108 188 F CA -0.571 57.306 58.000 -0.204 0.000 0.971 188 F CB 2.143 40.991 39.000 -0.253 0.000 1.279 188 F HN 0.325 nan 8.300 nan 0.000 0.441 189 S N 5.892 120.950 115.700 -1.070 0.000 2.519 189 S HA 0.539 5.007 4.470 -0.003 0.000 0.309 189 S C -2.225 171.726 174.600 -1.081 0.000 1.100 189 S CA -1.673 56.238 58.200 -0.481 0.000 1.059 189 S CB 1.738 65.091 63.200 0.255 0.000 1.008 189 S HN 0.525 nan 8.310 nan 0.000 0.478 190 P HA 0.173 nan 4.420 nan 0.000 0.249 190 P C -0.050 177.155 177.300 -0.158 0.000 1.229 190 P CA 0.325 63.228 63.100 -0.328 0.000 0.788 190 P CB 0.200 31.786 31.700 -0.190 0.000 1.072 191 D N -0.927 119.436 120.400 -0.062 0.000 2.360 191 D HA 0.139 4.778 4.640 -0.003 0.000 0.210 191 D C 0.166 176.189 176.300 -0.463 0.000 1.047 191 D CA 0.557 54.450 54.000 -0.179 0.000 0.854 191 D CB 0.213 40.960 40.800 -0.088 0.000 0.936 191 D HN 0.191 nan 8.370 nan 0.000 0.514 192 F N -0.489 119.427 119.950 -0.056 0.000 2.613 192 F HA 0.463 4.987 4.527 -0.004 0.000 0.314 192 F C 0.492 176.373 175.800 0.136 0.000 1.075 192 F CA -0.837 57.167 58.000 0.006 0.000 0.945 192 F CB 2.188 41.140 39.000 -0.080 0.000 1.310 192 F HN -0.450 nan 8.300 nan 0.000 0.467 193 T N 0.789 115.569 114.554 0.378 0.000 2.778 193 T HA 0.751 5.099 4.350 -0.003 0.000 0.293 193 T C -1.685 173.238 174.700 0.373 0.000 1.144 193 T CA -0.551 61.762 62.100 0.354 0.000 1.010 193 T CB 1.030 70.054 68.868 0.260 0.000 1.325 193 T HN 0.440 nan 8.240 nan 0.000 0.515 194 F N -0.656 119.428 119.950 0.224 0.000 2.598 194 F HA 0.922 5.448 4.527 -0.002 0.000 0.327 194 F C 0.203 176.188 175.800 0.308 0.000 1.057 194 F CA -1.090 57.008 58.000 0.163 0.000 0.957 194 F CB 0.836 39.804 39.000 -0.053 0.000 1.278 194 F HN 0.684 nan 8.300 nan 0.000 0.484 195 G N 0.198 109.288 108.800 0.483 0.000 2.491 195 G HA2 0.664 4.623 3.960 -0.003 0.000 0.327 195 G HA3 0.664 4.623 3.960 -0.003 0.000 0.327 195 G C -1.846 173.349 174.900 0.491 0.000 1.189 195 G CA -0.857 44.478 45.100 0.391 0.000 0.956 195 G HN 0.949 nan 8.290 nan 0.000 0.491 196 F N -1.899 118.182 119.950 0.218 0.000 2.668 196 F HA 0.732 5.255 4.527 -0.005 0.000 0.309 196 F C -0.852 175.072 175.800 0.207 0.000 1.117 196 F CA -1.460 56.674 58.000 0.223 0.000 0.951 196 F CB 1.684 40.809 39.000 0.208 0.000 1.323 196 F HN 0.497 nan 8.300 nan 0.000 0.451 197 E N 0.959 121.316 120.200 0.263 0.000 2.204 197 E HA 0.520 4.869 4.350 -0.003 0.000 0.276 197 E C -1.476 175.299 176.600 0.292 0.000 0.974 197 E CA -0.585 55.928 56.400 0.188 0.000 0.815 197 E CB 1.540 31.322 29.700 0.136 0.000 1.119 197 E HN 0.636 nan 8.360 nan 0.000 0.393 198 E N 0.985 121.358 120.200 0.287 0.000 2.343 198 E HA 0.320 4.668 4.350 -0.003 0.000 0.278 198 E C -1.861 174.865 176.600 0.210 0.000 0.910 198 E CA -0.598 55.922 56.400 0.200 0.000 0.757 198 E CB 1.896 31.605 29.700 0.015 0.000 1.218 198 E HN 0.270 nan 8.360 nan 0.000 0.435 199 S N 4.333 120.111 115.700 0.129 0.000 2.474 199 S HA 0.369 4.837 4.470 -0.003 0.000 0.321 199 S C 0.951 175.607 174.600 0.093 0.000 1.080 199 S CA -0.611 57.661 58.200 0.120 0.000 1.106 199 S CB 0.664 63.916 63.200 0.088 0.000 0.984 199 S HN 0.560 nan 8.310 nan 0.000 0.464 200 L N 2.079 123.372 121.223 0.116 0.000 2.034 200 L HA 0.099 4.438 4.340 -0.003 0.000 0.203 200 L C 1.377 178.297 176.870 0.084 0.000 1.074 200 L CA 1.041 55.943 54.840 0.102 0.000 0.748 200 L CB -0.092 42.060 42.059 0.156 0.000 0.905 200 L HN 0.721 nan 8.230 nan 0.000 0.439 206 P HA 0.111 nan 4.420 nan 0.000 0.221 206 P C 0.955 178.267 177.300 0.020 0.000 1.150 206 P CA 0.906 64.017 63.100 0.020 0.000 0.800 206 P CB 0.299 32.009 31.700 0.016 0.000 0.787 207 L N -0.949 120.284 121.223 0.017 0.000 2.599 207 L HA 0.110 4.448 4.340 -0.003 0.000 0.230 207 L C 1.011 177.892 176.870 0.018 0.000 1.141 207 L CA -0.026 54.823 54.840 0.015 0.000 0.877 207 L CB -1.405 40.660 42.059 0.010 0.000 1.009 207 L HN -0.007 nan 8.230 nan 0.000 0.447 208 L N 0.264 121.502 121.223 0.025 0.000 2.385 208 L HA 0.423 4.762 4.340 -0.003 0.000 0.281 208 L C 1.127 178.019 176.870 0.038 0.000 1.106 208 L CA 0.112 54.971 54.840 0.032 0.000 0.856 208 L CB 0.103 42.190 42.059 0.047 0.000 1.186 208 L HN 0.141 nan 8.230 nan 0.000 0.453 209 G N 3.615 112.433 108.800 0.030 0.000 2.624 209 G HA2 0.503 4.461 3.960 -0.003 0.000 0.217 209 G HA3 0.503 4.461 3.960 -0.003 0.000 0.217 209 G C -0.469 174.463 174.900 0.054 0.000 1.506 209 G CA -0.170 44.951 45.100 0.034 0.000 1.072 209 G HN 0.954 nan 8.290 nan 0.000 0.568 210 A N -1.062 121.789 122.820 0.052 0.000 2.388 210 A HA 0.644 4.963 4.320 -0.003 0.000 0.257 210 A C 0.642 178.258 177.584 0.055 0.000 1.095 210 A CA 0.373 52.459 52.037 0.081 0.000 0.791 210 A CB 0.289 19.332 19.000 0.073 0.000 1.029 210 A HN 1.214 nan 8.150 nan 0.000 0.489 211 G N 0.623 109.492 108.800 0.115 0.000 2.491 211 G HA2 0.575 4.533 3.960 -0.003 0.000 0.327 211 G HA3 0.575 4.533 3.960 -0.003 0.000 0.327 211 G C -0.694 174.064 174.900 -0.238 0.000 1.189 211 G CA -0.749 44.283 45.100 -0.113 0.000 0.956 211 G HN 0.669 nan 8.290 nan 0.000 0.491 212 K N 0.386 120.415 120.400 -0.619 0.000 2.450 212 K HA 0.444 4.763 4.320 -0.003 0.000 0.257 212 K C -1.445 174.626 176.600 -0.881 0.000 0.953 212 K CA -0.225 55.767 56.287 -0.491 0.000 0.844 212 K CB 1.639 33.976 32.500 -0.273 0.000 1.103 212 K HN 0.329 nan 8.250 nan 0.000 0.429 213 F N 0.711 120.243 119.950 -0.696 0.000 2.594 213 F HA 0.649 5.187 4.527 0.019 0.000 0.335 213 F C 0.176 175.402 175.800 -0.955 0.000 1.058 213 F CA -1.039 56.410 58.000 -0.917 0.000 0.981 213 F CB 1.605 39.909 39.000 -1.159 0.000 1.289 213 F HN 0.396 nan 8.300 nan 0.000 0.490 214 A N 0.342 122.774 122.820 -0.647 0.000 2.342 214 A HA 0.654 4.972 4.320 -0.003 0.000 0.323 214 A C -0.648 176.923 177.584 -0.022 0.000 1.125 214 A CA -0.670 51.061 52.037 -0.509 0.000 0.785 214 A CB 0.531 18.863 19.000 -1.113 0.000 1.221 214 A HN 0.673 nan 8.150 nan 0.000 0.463 215 T N 1.958 116.516 114.554 0.008 0.000 2.928 215 T HA 0.095 4.444 4.350 -0.003 0.000 0.305 215 T C 0.056 174.834 174.700 0.130 0.000 1.035 215 T CA 0.399 62.489 62.100 -0.017 0.000 1.145 215 T CB 0.204 68.680 68.868 -0.653 0.000 0.963 215 T HN 0.633 nan 8.240 nan 0.000 0.545 216 D N 4.095 124.623 120.400 0.212 0.000 2.371 216 D HA 0.081 4.720 4.640 -0.003 0.000 0.256 216 D C -1.184 175.225 176.300 0.182 0.000 1.193 216 D CA -2.208 51.971 54.000 0.299 0.000 0.881 216 D CB 1.412 42.340 40.800 0.212 0.000 1.143 216 D HN 0.180 nan 8.370 nan 0.000 0.473 217 P HA -0.062 nan 4.420 nan 0.000 0.230 217 P C 0.911 178.260 177.300 0.081 0.000 1.158 217 P CA 0.477 63.687 63.100 0.183 0.000 0.769 217 P CB 0.203 31.994 31.700 0.150 0.000 0.807 218 A N 0.098 122.890 122.820 -0.047 0.000 1.969 218 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 218 A C 2.358 179.865 177.584 -0.128 0.000 1.169 218 A CA 1.468 53.384 52.037 -0.202 0.000 0.635 218 A CB -1.514 17.197 19.000 -0.481 0.000 0.810 218 A HN 0.077 nan 8.150 nan 0.000 0.445 219 V N -0.406 119.505 119.914 -0.004 0.000 2.358 219 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 219 V C 2.727 178.868 176.094 0.079 0.000 1.047 219 V CA 2.394 64.759 62.300 0.109 0.000 1.035 219 V CB -1.188 30.728 31.823 0.156 0.000 0.658 219 V HN 0.591 nan 8.190 nan 0.000 0.452 220 T N 0.668 115.304 114.554 0.137 0.000 2.708 220 T HA -0.187 4.161 4.350 -0.003 0.000 0.266 220 T C 1.907 176.635 174.700 0.047 0.000 1.037 220 T CA 1.867 64.113 62.100 0.243 0.000 1.146 220 T CB -0.356 68.806 68.868 0.490 0.000 0.865 220 T HN 0.295 nan 8.240 nan 0.000 0.435 221 L N 1.604 122.667 121.223 -0.266 0.000 2.017 221 L HA 0.089 4.427 4.340 -0.003 0.000 0.208 221 L C 2.631 179.204 176.870 -0.495 0.000 1.073 221 L CA 1.926 56.330 54.840 -0.726 0.000 0.745 221 L CB -1.172 40.189 42.059 -1.163 0.000 0.894 221 L HN 0.226 nan 8.230 nan 0.000 0.432 222 A N -1.181 121.357 122.820 -0.471 0.000 1.917 222 A HA -0.354 3.965 4.320 -0.003 0.000 0.219 222 A C 2.285 179.660 177.584 -0.348 0.000 1.182 222 A CA 2.026 53.685 52.037 -0.630 0.000 0.633 222 A CB -1.211 17.100 19.000 -1.148 0.000 0.819 222 A HN 0.784 nan 8.150 nan 0.000 0.448 223 H N -0.426 118.510 119.070 -0.224 0.000 2.319 223 H HA -0.142 4.411 4.556 -0.005 0.000 0.299 223 H C 1.958 177.217 175.328 -0.115 0.000 1.092 223 H CA 2.002 57.990 56.048 -0.100 0.000 1.302 223 H CB 0.082 29.891 29.762 0.078 0.000 1.373 223 H HN 0.402 nan 8.280 nan 0.000 0.497 224 E N 0.513 120.813 120.200 0.166 0.000 2.106 224 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 224 E C 2.571 179.175 176.600 0.006 0.000 0.984 224 E CA 0.713 57.230 56.400 0.194 0.000 0.806 224 E CB -0.192 29.607 29.700 0.166 0.000 0.750 224 E HN 0.572 nan 8.360 nan 0.000 0.458 225 L N 0.367 121.499 121.223 -0.151 0.000 2.131 225 L HA -0.138 4.200 4.340 -0.003 0.000 0.210 225 L C 2.434 179.199 176.870 -0.174 0.000 1.092 225 L CA 0.747 55.483 54.840 -0.173 0.000 0.759 225 L CB -0.369 41.506 42.059 -0.306 0.000 0.903 225 L HN 0.088 nan 8.230 nan 0.000 0.435 226 I N -1.232 119.184 120.570 -0.257 0.000 2.252 226 I HA -0.294 3.875 4.170 -0.003 0.000 0.245 226 I C 2.604 178.371 176.117 -0.583 0.000 1.102 226 I CA 0.972 62.060 61.300 -0.352 0.000 1.385 226 I CB -0.490 37.303 38.000 -0.345 0.000 1.064 226 I HN 0.284 nan 8.210 nan 0.000 0.414 227 H N 0.701 119.551 119.070 -0.366 0.000 2.353 227 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 227 H C 2.366 177.617 175.328 -0.127 0.000 1.090 227 H CA 1.570 57.466 56.048 -0.254 0.000 1.327 227 H CB -0.328 29.419 29.762 -0.025 0.000 1.383 227 H HN 0.366 nan 8.280 nan 0.000 0.508 228 A N 0.756 123.616 122.820 0.066 0.000 1.902 228 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 228 A C 2.867 180.517 177.584 0.110 0.000 1.181 228 A CA 1.701 53.797 52.037 0.097 0.000 0.623 228 A CB -1.202 17.848 19.000 0.083 0.000 0.818 228 A HN 0.474 nan 8.150 nan 0.000 0.443 229 G N -0.864 107.970 108.800 0.056 0.000 2.476 229 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.218 229 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.218 229 G C 1.367 176.444 174.900 0.294 0.000 1.164 229 G CA 1.304 46.515 45.100 0.185 0.000 0.768 229 G HN 0.805 nan 8.290 nan 0.000 0.560 230 H N 0.062 119.239 119.070 0.178 0.000 2.321 230 H HA 0.028 4.581 4.556 -0.004 0.000 0.300 230 H C 2.995 178.425 175.328 0.169 0.000 1.087 230 H CA 1.026 57.148 56.048 0.124 0.000 1.319 230 H CB 0.067 29.870 29.762 0.068 0.000 1.379 230 H HN 0.249 nan 8.280 nan 0.000 0.501 231 R N 0.481 121.158 120.500 0.296 0.000 2.115 231 R HA -0.053 4.286 4.340 -0.003 0.000 0.230 231 R C 2.224 178.662 176.300 0.229 0.000 1.111 231 R CA 0.797 57.038 56.100 0.235 0.000 0.976 231 R CB -0.114 30.303 30.300 0.195 0.000 0.870 231 R HN 0.273 nan 8.270 nan 0.000 0.445 232 L N -0.722 120.631 121.223 0.217 0.000 2.217 232 L HA -0.128 4.211 4.340 -0.003 0.000 0.211 232 L C 1.191 178.070 176.870 0.015 0.000 1.107 232 L CA 1.073 55.980 54.840 0.112 0.000 0.783 232 L CB -0.046 42.037 42.059 0.041 0.000 0.919 232 L HN 0.185 nan 8.230 nan 0.000 0.442 233 Y N -0.314 120.127 120.300 0.235 0.000 2.468 233 Y HA 0.254 4.803 4.550 -0.002 0.000 0.268 233 Y C 1.629 177.770 175.900 0.401 0.000 1.177 233 Y CA 0.148 58.443 58.100 0.325 0.000 1.265 233 Y CB -0.009 38.653 38.460 0.335 0.000 1.103 233 Y HN 0.179 nan 8.280 nan 0.000 0.522 234 G N 2.106 111.138 108.800 0.387 0.000 2.323 234 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.292 234 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.292 234 G C 0.457 175.464 174.900 0.178 0.000 1.040 234 G CA 0.849 46.142 45.100 0.322 0.000 0.942 234 G HN 0.706 nan 8.290 nan 0.000 0.506 235 I N -3.327 117.227 120.570 -0.026 0.000 3.658 235 I HA 0.766 4.935 4.170 -0.003 0.000 0.328 235 I C 0.925 176.763 176.117 -0.464 0.000 1.567 235 I CA -0.312 60.574 61.300 -0.690 0.000 1.078 235 I CB 0.472 38.190 38.000 -0.471 0.000 1.267 235 I HN 0.346 nan 8.210 nan 0.000 0.495 236 A N 1.796 124.556 122.820 -0.099 0.000 2.445 236 A HA 0.552 4.870 4.320 -0.003 0.000 0.242 236 A C 0.118 177.703 177.584 0.002 0.000 1.075 236 A CA -0.105 51.943 52.037 0.018 0.000 0.777 236 A CB 0.163 19.238 19.000 0.124 0.000 1.013 236 A HN 0.505 nan 8.150 nan 0.000 0.493 237 I N 2.316 122.855 120.570 -0.051 0.000 2.441 237 I HA 0.031 4.200 4.170 -0.003 0.000 0.287 237 I C 0.765 176.849 176.117 -0.055 0.000 1.049 237 I CA -0.542 60.673 61.300 -0.141 0.000 1.381 237 I CB 0.486 38.349 38.000 -0.228 0.000 1.409 237 I HN 0.667 nan 8.210 nan 0.000 0.523 238 N N 9.236 127.893 118.700 -0.071 0.000 2.223 238 N HA -0.055 4.683 4.740 -0.003 0.000 0.271 238 N C -1.476 174.000 175.510 -0.057 0.000 1.315 238 N CA -0.852 52.172 53.050 -0.044 0.000 0.835 238 N CB 0.906 39.353 38.487 -0.067 0.000 1.066 238 N HN 0.359 nan 8.380 nan 0.000 0.486 239 P HA -0.101 nan 4.420 nan 0.000 0.231 239 P C 0.524 177.794 177.300 -0.050 0.000 1.158 239 P CA 0.746 63.833 63.100 -0.021 0.000 0.763 239 P CB 0.058 31.759 31.700 0.002 0.000 0.805 240 N N -0.178 118.480 118.700 -0.071 0.000 2.515 240 N HA -0.090 4.648 4.740 -0.003 0.000 0.185 240 N C 0.428 175.828 175.510 -0.182 0.000 1.109 240 N CA 0.453 53.447 53.050 -0.094 0.000 0.903 240 N CB -0.595 37.849 38.487 -0.071 0.000 0.969 240 N HN -0.073 nan 8.380 nan 0.000 0.450 241 R N 1.357 121.695 120.500 -0.270 0.000 2.205 241 R HA 0.339 4.678 4.340 -0.003 0.000 0.342 241 R C -0.170 175.739 176.300 -0.651 0.000 1.058 241 R CA -0.564 55.171 56.100 -0.609 0.000 0.904 241 R CB 0.427 30.289 30.300 -0.730 0.000 1.089 241 R HN 0.181 nan 8.270 nan 0.000 0.471 242 V N -0.448 119.145 119.914 -0.536 0.000 3.114 242 V HA 0.642 4.760 4.120 -0.003 0.000 0.308 242 V C -0.832 175.219 176.094 -0.071 0.000 1.168 242 V CA -1.275 60.952 62.300 -0.123 0.000 1.015 242 V CB 2.186 34.001 31.823 -0.014 0.000 1.050 242 V HN 0.365 nan 8.190 nan 0.000 0.433 243 F N 2.779 122.848 119.950 0.199 0.000 2.404 243 F HA 0.828 5.355 4.527 0.001 0.000 0.345 243 F C 0.567 176.406 175.800 0.065 0.000 1.110 243 F CA 0.067 58.152 58.000 0.142 0.000 1.130 243 F CB 1.484 40.553 39.000 0.115 0.000 1.129 243 F HN 0.869 nan 8.300 nan 0.000 0.500 258 V N 3.654 123.687 119.914 0.198 0.000 2.777 258 V HA 0.592 4.710 4.120 -0.003 0.000 0.306 258 V C -0.691 175.560 176.094 0.261 0.000 1.112 258 V CA 0.104 62.522 62.300 0.198 0.000 0.917 258 V CB 1.961 33.880 31.823 0.159 0.000 1.018 258 V HN 0.768 nan 8.190 nan 0.000 0.426 259 S N 5.960 121.769 115.700 0.181 0.000 2.592 259 S HA 0.358 4.826 4.470 -0.003 0.000 0.271 259 S C 0.894 175.721 174.600 0.379 0.000 1.326 259 S CA -0.228 58.104 58.200 0.220 0.000 1.024 259 S CB 0.754 64.025 63.200 0.119 0.000 0.921 259 S HN 0.618 nan 8.310 nan 0.000 0.527 260 F N 1.284 121.329 119.950 0.159 0.000 2.120 260 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 260 F C 2.538 178.415 175.800 0.129 0.000 1.095 260 F CA 1.676 59.791 58.000 0.191 0.000 1.249 260 F CB -1.331 37.768 39.000 0.166 0.000 0.995 260 F HN 0.779 nan 8.300 nan 0.000 0.480 261 E N 0.433 120.803 120.200 0.283 0.000 2.110 261 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 261 E C 1.985 178.752 176.600 0.279 0.000 0.988 261 E CA 1.477 58.014 56.400 0.229 0.000 0.804 261 E CB -0.181 29.633 29.700 0.191 0.000 0.745 261 E HN 0.224 nan 8.360 nan 0.000 0.458 262 E N 0.181 120.502 120.200 0.201 0.000 2.072 262 E HA -0.111 4.238 4.350 -0.003 0.000 0.190 262 E C 2.314 178.933 176.600 0.031 0.000 0.982 262 E CA 0.767 57.203 56.400 0.060 0.000 0.803 262 E CB -0.280 29.188 29.700 -0.387 0.000 0.755 262 E HN 0.375 nan 8.360 nan 0.000 0.453 263 L N 0.595 121.863 121.223 0.075 0.000 2.046 263 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 263 L C 2.848 179.837 176.870 0.198 0.000 1.077 263 L CA 1.339 56.269 54.840 0.149 0.000 0.747 263 L CB -0.442 41.717 42.059 0.165 0.000 0.896 263 L HN 0.075 nan 8.230 nan 0.000 0.432 264 R N -0.184 120.414 120.500 0.164 0.000 2.083 264 R HA -0.173 4.166 4.340 -0.003 0.000 0.237 264 R C 2.131 178.512 176.300 0.134 0.000 1.137 264 R CA 2.179 58.352 56.100 0.122 0.000 0.951 264 R CB -0.353 29.982 30.300 0.059 0.000 0.851 264 R HN 0.244 nan 8.270 nan 0.000 0.434 265 T N 0.312 114.943 114.554 0.128 0.000 2.857 265 T HA -0.096 4.252 4.350 -0.003 0.000 0.266 265 T C 1.296 176.020 174.700 0.040 0.000 1.048 265 T CA 1.224 63.300 62.100 -0.039 0.000 1.139 265 T CB -0.299 68.260 68.868 -0.514 0.000 0.874 265 T HN 0.255 nan 8.240 nan 0.000 0.455 266 F N 1.760 121.772 119.950 0.103 0.000 2.146 266 F HA 0.207 4.732 4.527 -0.002 0.000 0.298 266 F C 1.667 177.553 175.800 0.145 0.000 1.096 266 F CA 1.187 59.326 58.000 0.231 0.000 1.275 266 F CB -0.592 38.605 39.000 0.328 0.000 1.008 266 F HN 0.387 nan 8.300 nan 0.000 0.480 267 G N -0.276 108.707 108.800 0.305 0.000 2.553 267 G HA2 0.120 4.079 3.960 -0.003 0.000 0.242 267 G HA3 0.120 4.079 3.960 -0.003 0.000 0.242 267 G C 0.741 175.763 174.900 0.204 0.000 1.277 267 G CA 0.002 45.199 45.100 0.162 0.000 0.910 267 G HN 1.506 nan 8.290 nan 0.000 0.576 268 G N -1.610 107.232 108.800 0.070 0.000 2.596 268 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.295 268 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.295 268 G C 0.830 175.800 174.900 0.117 0.000 1.240 268 G CA 1.392 46.505 45.100 0.022 0.000 0.985 268 G HN 1.880 nan 8.290 nan 0.000 0.555 269 H N 0.882 119.991 119.070 0.066 0.000 2.462 269 H HA 0.045 4.609 4.556 0.013 0.000 0.292 269 H C 2.419 177.695 175.328 -0.087 0.000 1.049 269 H CA 1.493 57.513 56.048 -0.046 0.000 1.334 269 H CB -0.398 29.341 29.762 -0.038 0.000 1.404 269 H HN 0.476 nan 8.280 nan 0.000 0.544 270 D N 0.590 121.151 120.400 0.269 0.000 2.123 270 D HA -0.108 4.530 4.640 -0.003 0.000 0.196 270 D C 2.180 178.623 176.300 0.239 0.000 0.992 270 D CA 1.404 55.604 54.000 0.334 0.000 0.833 270 D CB -0.237 40.744 40.800 0.302 0.000 0.954 270 D HN 0.363 nan 8.370 nan 0.000 0.455 271 A N 0.405 123.323 122.820 0.162 0.000 2.067 271 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 271 A C 1.842 179.432 177.584 0.010 0.000 1.158 271 A CA 0.951 53.049 52.037 0.102 0.000 0.661 271 A CB -0.282 18.777 19.000 0.098 0.000 0.801 271 A HN 0.159 nan 8.150 nan 0.000 0.452 272 K N -1.074 119.257 120.400 -0.115 0.000 2.439 272 K HA -0.016 4.302 4.320 -0.003 0.000 0.197 272 K C 0.696 177.125 176.600 -0.285 0.000 1.041 272 K CA 0.776 56.926 56.287 -0.228 0.000 0.970 272 K CB -0.227 32.082 32.500 -0.317 0.000 0.773 272 K HN 0.537 nan 8.250 nan 0.000 0.479 273 F N 1.223 121.153 119.950 -0.033 0.000 2.661 273 F HA 0.077 4.602 4.527 -0.003 0.000 0.298 273 F C 0.960 176.794 175.800 0.058 0.000 1.137 273 F CA 0.090 58.068 58.000 -0.036 0.000 1.454 273 F CB -0.248 38.605 39.000 -0.244 0.000 1.103 273 F HN -0.136 nan 8.300 nan 0.000 0.577 274 I N 2.382 123.009 120.570 0.096 0.000 2.483 274 I HA 0.010 4.179 4.170 -0.003 0.000 0.291 274 I C 0.043 176.153 176.117 -0.010 0.000 1.112 274 I CA -0.642 60.612 61.300 -0.077 0.000 1.350 274 I CB -0.385 37.546 38.000 -0.114 0.000 1.419 274 I HN 0.071 nan 8.210 nan 0.000 0.523 275 D N 4.174 124.576 120.400 0.003 0.000 2.423 275 D HA -0.006 4.632 4.640 -0.003 0.000 0.238 275 D C 0.908 177.198 176.300 -0.017 0.000 1.142 275 D CA -0.298 53.706 54.000 0.006 0.000 0.884 275 D CB 0.978 41.791 40.800 0.021 0.000 1.199 275 D HN 0.392 nan 8.370 nan 0.000 0.438 276 S N 0.847 116.538 115.700 -0.014 0.000 2.419 276 S HA -0.117 4.351 4.470 -0.003 0.000 0.233 276 S C 1.819 176.398 174.600 -0.034 0.000 1.016 276 S CA 0.547 58.738 58.200 -0.014 0.000 0.974 276 S CB -0.388 62.804 63.200 -0.013 0.000 0.786 276 S HN 0.499 nan 8.310 nan 0.000 0.492 277 L N 0.886 122.082 121.223 -0.045 0.000 2.017 277 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 277 L C 2.821 179.615 176.870 -0.126 0.000 1.073 277 L CA 1.195 55.995 54.840 -0.067 0.000 0.745 277 L CB -0.532 41.496 42.059 -0.053 0.000 0.894 277 L HN 0.256 nan 8.230 nan 0.000 0.432 278 Q N 0.468 120.177 119.800 -0.152 0.000 2.061 278 Q HA -0.262 4.076 4.340 -0.003 0.000 0.204 278 Q C 1.997 177.712 176.000 -0.475 0.000 0.984 278 Q CA 1.848 57.453 55.803 -0.329 0.000 0.846 278 Q CB -0.108 28.515 28.738 -0.191 0.000 0.902 278 Q HN 0.293 nan 8.270 nan 0.000 0.421 279 E N -0.203 119.908 120.200 -0.148 0.000 2.077 279 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 279 E C 1.561 178.189 176.600 0.047 0.000 0.989 279 E CA 1.356 57.794 56.400 0.065 0.000 0.800 279 E CB -0.219 29.550 29.700 0.116 0.000 0.746 279 E HN 0.393 nan 8.360 nan 0.000 0.452 280 N N 0.520 119.204 118.700 -0.028 0.000 2.104 280 N HA -0.199 4.539 4.740 -0.003 0.000 0.190 280 N C 1.684 177.164 175.510 -0.051 0.000 1.024 280 N CA 1.315 54.346 53.050 -0.033 0.000 0.853 280 N CB -0.350 38.108 38.487 -0.047 0.000 1.008 280 N HN 0.374 nan 8.380 nan 0.000 0.424 281 E N -0.243 119.880 120.200 -0.129 0.000 2.051 281 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 281 E C 1.333 177.917 176.600 -0.026 0.000 0.991 281 E CA 0.979 57.295 56.400 -0.140 0.000 0.799 281 E CB -0.069 29.473 29.700 -0.264 0.000 0.748 281 E HN 0.170 nan 8.360 nan 0.000 0.449 282 F N 0.889 120.888 119.950 0.082 0.000 2.134 282 F HA -0.039 4.486 4.527 -0.004 0.000 0.299 282 F C 2.597 178.503 175.800 0.176 0.000 1.097 282 F CA 1.221 59.308 58.000 0.145 0.000 1.264 282 F CB -0.890 38.306 39.000 0.326 0.000 1.001 282 F HN 0.013 nan 8.300 nan 0.000 0.479 283 R N 0.219 120.848 120.500 0.214 0.000 2.091 283 R HA -0.192 4.146 4.340 -0.003 0.000 0.238 283 R C 2.225 178.508 176.300 -0.028 0.000 1.136 283 R CA 1.347 57.343 56.100 -0.175 0.000 0.959 283 R CB -0.644 29.512 30.300 -0.240 0.000 0.856 283 R HN 0.263 nan 8.270 nan 0.000 0.437 284 L N 0.045 121.270 121.223 0.003 0.000 2.056 284 L HA -0.173 4.166 4.340 -0.003 0.000 0.207 284 L C 1.963 178.855 176.870 0.036 0.000 1.078 284 L CA 1.719 56.560 54.840 0.002 0.000 0.749 284 L CB -0.870 41.187 42.059 -0.003 0.000 0.901 284 L HN 0.220 nan 8.230 nan 0.000 0.433 285 Y N -1.028 119.222 120.300 -0.083 0.000 2.128 285 Y HA -0.343 4.206 4.550 -0.003 0.000 0.284 285 Y C 2.187 177.965 175.900 -0.203 0.000 1.154 285 Y CA 2.229 60.218 58.100 -0.184 0.000 1.149 285 Y CB -0.416 37.861 38.460 -0.305 0.000 0.976 285 Y HN 0.284 nan 8.280 nan 0.000 0.505 286 Y N -1.920 118.495 120.300 0.191 0.000 2.395 286 Y HA -0.151 4.397 4.550 -0.003 0.000 0.293 286 Y C 2.261 178.052 175.900 -0.182 0.000 1.123 286 Y CA 0.978 59.147 58.100 0.115 0.000 1.227 286 Y CB -1.277 37.391 38.460 0.347 0.000 1.012 286 Y HN 0.309 nan 8.280 nan 0.000 0.552 287 Y N 1.524 121.541 120.300 -0.471 0.000 2.097 287 Y HA -0.300 4.248 4.550 -0.003 0.000 0.282 287 Y C 2.023 177.639 175.900 -0.473 0.000 1.152 287 Y CA 1.877 59.339 58.100 -1.064 0.000 1.136 287 Y CB -0.673 37.191 38.460 -0.993 0.000 0.975 287 Y HN 0.041 nan 8.280 nan 0.000 0.498 288 N N 0.346 118.805 118.700 -0.402 0.000 2.166 288 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 288 N C 1.675 177.005 175.510 -0.300 0.000 1.019 288 N CA 1.317 54.128 53.050 -0.398 0.000 0.856 288 N CB -0.214 38.106 38.487 -0.277 0.000 0.993 288 N HN 0.368 nan 8.380 nan 0.000 0.426 289 K N 0.358 120.629 120.400 -0.214 0.000 2.097 289 K HA -0.023 4.296 4.320 -0.003 0.000 0.205 289 K C 1.807 178.456 176.600 0.083 0.000 1.050 289 K CA 0.577 56.832 56.287 -0.053 0.000 0.938 289 K CB -0.429 32.126 32.500 0.092 0.000 0.718 289 K HN 0.151 nan 8.250 nan 0.000 0.442 290 F N 1.824 121.660 119.950 -0.190 0.000 2.186 290 F HA -0.071 4.454 4.527 -0.003 0.000 0.299 290 F C 2.109 177.714 175.800 -0.325 0.000 1.090 290 F CA 0.940 58.791 58.000 -0.248 0.000 1.307 290 F CB -0.364 38.590 39.000 -0.077 0.000 1.019 290 F HN -0.009 nan 8.300 nan 0.000 0.489 291 K N -0.059 120.210 120.400 -0.217 0.000 2.097 291 K HA -0.160 4.159 4.320 -0.003 0.000 0.206 291 K C 1.695 178.191 176.600 -0.174 0.000 1.049 291 K CA 1.492 57.624 56.287 -0.258 0.000 0.933 291 K CB -0.261 32.001 32.500 -0.397 0.000 0.717 291 K HN 0.115 nan 8.250 nan 0.000 0.442 292 D N 1.064 121.366 120.400 -0.164 0.000 2.123 292 D HA -0.151 4.488 4.640 -0.003 0.000 0.196 292 D C 1.881 178.100 176.300 -0.135 0.000 0.992 292 D CA 1.115 55.045 54.000 -0.117 0.000 0.833 292 D CB -0.163 40.579 40.800 -0.097 0.000 0.954 292 D HN 0.184 nan 8.370 nan 0.000 0.455 293 I N 1.117 121.537 120.570 -0.251 0.000 2.286 293 I HA -0.245 3.923 4.170 -0.003 0.000 0.248 293 I C 2.476 178.418 176.117 -0.292 0.000 1.115 293 I CA 0.959 61.968 61.300 -0.485 0.000 1.392 293 I CB -0.129 37.295 38.000 -0.960 0.000 1.065 293 I HN -0.078 nan 8.210 nan 0.000 0.418 294 A N 0.629 123.342 122.820 -0.179 0.000 1.898 294 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 294 A C 2.516 180.133 177.584 0.055 0.000 1.181 294 A CA 2.032 54.077 52.037 0.014 0.000 0.620 294 A CB -0.846 18.172 19.000 0.030 0.000 0.819 294 A HN 0.514 nan 8.150 nan 0.000 0.442 295 S N -0.724 114.971 115.700 -0.009 0.000 2.368 295 S HA -0.174 4.294 4.470 -0.003 0.000 0.225 295 S C 1.889 176.503 174.600 0.023 0.000 1.030 295 S CA 2.049 60.250 58.200 0.001 0.000 0.999 295 S CB -1.310 61.877 63.200 -0.021 0.000 0.844 295 S HN 0.464 nan 8.310 nan 0.000 0.459 296 T N 3.060 117.631 114.554 0.028 0.000 2.684 296 T HA 0.061 4.410 4.350 -0.003 0.000 0.267 296 T C 1.744 176.518 174.700 0.124 0.000 1.036 296 T CA 1.611 63.761 62.100 0.082 0.000 1.148 296 T CB -0.610 68.334 68.868 0.125 0.000 0.863 296 T HN 0.321 nan 8.240 nan 0.000 0.436 297 L N 1.066 122.384 121.223 0.160 0.000 2.083 297 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 297 L C 2.547 179.462 176.870 0.075 0.000 1.083 297 L CA 0.970 55.941 54.840 0.217 0.000 0.752 297 L CB -0.579 41.733 42.059 0.423 0.000 0.899 297 L HN 0.213 nan 8.230 nan 0.000 0.433 298 N N 0.170 118.885 118.700 0.024 0.000 2.188 298 N HA -0.147 4.591 4.740 -0.003 0.000 0.184 298 N C 1.700 177.190 175.510 -0.034 0.000 1.018 298 N CA 1.164 54.174 53.050 -0.066 0.000 0.858 298 N CB -0.078 38.382 38.487 -0.044 0.000 0.989 298 N HN 0.304 nan 8.380 nan 0.000 0.426 299 K N 0.578 120.981 120.400 0.006 0.000 2.366 299 K HA 0.173 4.491 4.320 -0.003 0.000 0.198 299 K C 0.346 176.960 176.600 0.024 0.000 1.044 299 K CA -0.104 56.191 56.287 0.013 0.000 0.973 299 K CB 0.129 32.644 32.500 0.025 0.000 0.767 299 K HN 0.094 nan 8.250 nan 0.000 0.475 300 A N 1.686 124.528 122.820 0.037 0.000 2.546 300 A HA -0.031 4.288 4.320 -0.003 0.000 0.243 300 A C 0.512 178.112 177.584 0.027 0.000 1.063 300 A CA 0.594 52.660 52.037 0.048 0.000 0.757 300 A CB 0.246 19.289 19.000 0.072 0.000 0.991 300 A HN 0.230 nan 8.150 nan 0.000 0.503 301 K N 0.333 120.753 120.400 0.032 0.000 2.464 301 K HA 0.151 4.469 4.320 -0.003 0.000 0.206 301 K C 0.047 176.666 176.600 0.032 0.000 1.186 301 K CA 0.852 57.153 56.287 0.024 0.000 0.990 301 K CB 0.547 33.059 32.500 0.020 0.000 1.003 301 K HN 0.879 nan 8.250 nan 0.000 0.562 302 S N -0.258 115.469 115.700 0.045 0.000 2.625 302 S HA 0.607 5.075 4.470 -0.003 0.000 0.271 302 S C -1.341 173.306 174.600 0.078 0.000 1.161 302 S CA -0.946 57.286 58.200 0.053 0.000 0.820 302 S CB 1.838 65.066 63.200 0.046 0.000 1.137 302 S HN 0.126 nan 8.310 nan 0.000 0.470 303 I N 1.101 121.727 120.570 0.093 0.000 2.802 303 I HA 0.783 4.952 4.170 -0.003 0.000 0.298 303 I C -1.588 174.617 176.117 0.146 0.000 1.176 303 I CA -1.070 60.318 61.300 0.147 0.000 1.025 303 I CB 2.065 40.157 38.000 0.154 0.000 1.243 303 I HN 0.911 nan 8.210 nan 0.000 0.424 304 V N 3.591 123.614 119.914 0.181 0.000 2.823 304 V HA 1.061 5.179 4.120 -0.003 0.000 0.312 304 V C 0.150 176.328 176.094 0.139 0.000 1.072 304 V CA 0.190 62.560 62.300 0.117 0.000 0.937 304 V CB 0.618 32.472 31.823 0.052 0.000 1.013 304 V HN 1.433 nan 8.190 nan 0.000 0.430 309 S N 1.402 117.102 115.700 -0.000 0.000 2.579 309 S HA 0.328 4.797 4.470 -0.003 0.000 0.275 309 S C 1.180 175.823 174.600 0.073 0.000 1.345 309 S CA 0.116 58.343 58.200 0.045 0.000 1.031 309 S CB 0.656 63.891 63.200 0.058 0.000 0.892 309 S HN 1.775 nan 8.310 nan 0.000 0.529 310 L N 1.005 122.264 121.223 0.059 0.000 2.079 310 L HA -0.139 4.199 4.340 -0.003 0.000 0.210 310 L C 2.695 179.605 176.870 0.067 0.000 1.081 310 L CA 1.956 56.830 54.840 0.058 0.000 0.752 310 L CB -1.165 40.925 42.059 0.051 0.000 0.896 310 L HN 0.950 nan 8.230 nan 0.000 0.433 311 Q N -1.241 118.603 119.800 0.073 0.000 2.050 311 Q HA -0.298 4.040 4.340 -0.003 0.000 0.202 311 Q C 2.323 178.380 176.000 0.095 0.000 0.980 311 Q CA 2.276 58.126 55.803 0.078 0.000 0.840 311 Q CB -0.652 28.127 28.738 0.068 0.000 0.898 311 Q HN 0.676 nan 8.270 nan 0.000 0.424 312 Y N 0.200 120.489 120.300 -0.018 0.000 2.128 312 Y HA -0.224 4.324 4.550 -0.002 0.000 0.284 312 Y C 2.255 178.093 175.900 -0.104 0.000 1.154 312 Y CA 1.949 60.017 58.100 -0.053 0.000 1.149 312 Y CB -0.104 38.313 38.460 -0.071 0.000 0.976 312 Y HN 0.090 nan 8.280 nan 0.000 0.505 313 M N 0.144 119.727 119.600 -0.028 0.000 2.156 313 M HA -0.171 4.307 4.480 -0.003 0.000 0.264 313 M C 2.039 178.279 176.300 -0.099 0.000 1.067 313 M CA 1.578 56.744 55.300 -0.224 0.000 1.131 313 M CB -0.784 31.628 32.600 -0.313 0.000 1.368 313 M HN 0.241 nan 8.290 nan 0.000 0.416 314 K N 0.105 120.556 120.400 0.085 0.000 2.074 314 K HA -0.205 4.114 4.320 -0.003 0.000 0.209 314 K C 1.855 178.592 176.600 0.229 0.000 1.048 314 K CA 1.469 57.938 56.287 0.303 0.000 0.926 314 K CB -0.333 32.366 32.500 0.332 0.000 0.713 314 K HN 0.378 nan 8.250 nan 0.000 0.444 315 N N 0.791 119.518 118.700 0.044 0.000 2.166 315 N HA -0.137 4.602 4.740 -0.003 0.000 0.186 315 N C 1.692 177.039 175.510 -0.272 0.000 1.019 315 N CA 0.977 53.971 53.050 -0.093 0.000 0.856 315 N CB 0.135 38.534 38.487 -0.147 0.000 0.993 315 N HN -0.046 nan 8.380 nan 0.000 0.426 316 V N 0.735 120.367 119.914 -0.470 0.000 2.332 316 V HA -0.223 3.896 4.120 -0.003 0.000 0.248 316 V C 1.750 177.507 176.094 -0.562 0.000 1.055 316 V CA 1.599 63.520 62.300 -0.631 0.000 1.038 316 V CB -0.668 30.602 31.823 -0.922 0.000 0.651 316 V HN 0.222 nan 8.190 nan 0.000 0.450 317 F N -0.004 119.883 119.950 -0.106 0.000 2.473 317 F HA 0.079 4.604 4.527 -0.003 0.000 0.294 317 F C 2.264 178.042 175.800 -0.037 0.000 1.103 317 F CA 1.080 59.086 58.000 0.011 0.000 1.442 317 F CB -0.510 38.635 39.000 0.242 0.000 1.097 317 F HN 0.031 nan 8.300 nan 0.000 0.547 318 K N 0.872 121.202 120.400 -0.117 0.000 2.063 318 K HA -0.275 4.044 4.320 -0.003 0.000 0.208 318 K C 2.043 178.561 176.600 -0.137 0.000 1.048 318 K CA 2.004 58.081 56.287 -0.349 0.000 0.928 318 K CB -0.155 31.967 32.500 -0.630 0.000 0.713 318 K HN 0.134 nan 8.250 nan 0.000 0.442 319 E N 1.078 121.199 120.200 -0.132 0.000 2.051 319 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 319 E C 1.942 178.513 176.600 -0.049 0.000 0.991 319 E CA 1.640 57.986 56.400 -0.091 0.000 0.799 319 E CB -0.034 29.587 29.700 -0.133 0.000 0.748 319 E HN 0.317 nan 8.360 nan 0.000 0.449 320 K N -0.939 119.401 120.400 -0.101 0.000 2.009 320 K HA -0.188 4.130 4.320 -0.003 0.000 0.210 320 K C 1.257 177.824 176.600 -0.054 0.000 1.049 320 K CA 1.627 57.830 56.287 -0.141 0.000 0.929 320 K CB -0.238 32.025 32.500 -0.395 0.000 0.714 320 K HN 0.235 nan 8.250 nan 0.000 0.440 321 Y N 0.540 120.905 120.300 0.109 0.000 2.457 321 Y HA 0.282 4.830 4.550 -0.003 0.000 0.263 321 Y C 0.093 176.085 175.900 0.153 0.000 1.164 321 Y CA 0.042 58.208 58.100 0.110 0.000 1.274 321 Y CB 0.208 38.590 38.460 -0.131 0.000 1.097 321 Y HN 0.030 nan 8.280 nan 0.000 0.523 322 L N -0.103 121.232 121.223 0.187 0.000 3.608 322 L HA -0.284 4.054 4.340 -0.003 0.000 0.422 322 L C -0.635 176.310 176.870 0.125 0.000 1.260 322 L CA 0.036 54.958 54.840 0.136 0.000 0.889 322 L CB -2.124 40.030 42.059 0.158 0.000 1.821 322 L HN 0.164 nan 8.230 nan 0.000 0.884 323 L N -0.266 120.984 121.223 0.045 0.000 2.439 323 L HA 0.276 4.615 4.340 -0.003 0.000 0.269 323 L C 1.120 177.981 176.870 -0.016 0.000 1.179 323 L CA 0.177 55.007 54.840 -0.017 0.000 0.828 323 L CB 1.193 43.108 42.059 -0.240 0.000 1.106 323 L HN 0.137 nan 8.230 nan 0.000 0.467 324 S N 1.409 117.147 115.700 0.064 0.000 2.586 324 S HA 0.311 4.780 4.470 -0.003 0.000 0.274 324 S C -0.324 174.387 174.600 0.185 0.000 1.281 324 S CA -0.601 57.660 58.200 0.102 0.000 1.035 324 S CB 1.458 64.726 63.200 0.112 0.000 0.962 324 S HN 0.572 nan 8.310 nan 0.000 0.512 325 E N 1.626 121.944 120.200 0.198 0.000 2.246 325 E HA 0.309 4.657 4.350 -0.003 0.000 0.266 325 E C -1.320 175.375 176.600 0.158 0.000 0.880 325 E CA -0.769 55.803 56.400 0.288 0.000 0.762 325 E CB 0.979 30.899 29.700 0.366 0.000 1.180 325 E HN 0.667 nan 8.360 nan 0.000 0.416 326 D N 1.904 122.376 120.400 0.119 0.000 2.511 326 D HA 0.060 4.698 4.640 -0.003 0.000 0.276 326 D C 1.155 177.486 176.300 0.052 0.000 1.220 326 D CA 0.060 54.103 54.000 0.071 0.000 1.077 326 D CB 0.255 41.087 40.800 0.053 0.000 1.126 326 D HN 0.432 nan 8.370 nan 0.000 0.583 327 T N -3.124 111.451 114.554 0.036 0.000 2.995 327 T HA -0.082 4.266 4.350 -0.003 0.000 0.269 327 T C 1.792 176.499 174.700 0.012 0.000 1.091 327 T CA 0.979 63.094 62.100 0.025 0.000 1.128 327 T CB -0.585 68.296 68.868 0.021 0.000 0.891 327 T HN 0.262 nan 8.240 nan 0.000 0.492 328 S N 0.950 116.652 115.700 0.003 0.000 2.423 328 S HA 0.264 4.733 4.470 -0.003 0.000 0.231 328 S C 1.942 176.518 174.600 -0.040 0.000 1.014 328 S CA 0.950 59.140 58.200 -0.016 0.000 0.965 328 S CB -0.651 62.536 63.200 -0.021 0.000 0.785 328 S HN 1.004 nan 8.310 nan 0.000 0.495 329 G N 1.167 109.944 108.800 -0.039 0.000 2.159 329 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.227 329 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.227 329 G C -0.009 174.737 174.900 -0.256 0.000 0.986 329 G CA 0.097 45.139 45.100 -0.097 0.000 0.651 329 G HN 0.494 nan 8.290 nan 0.000 0.523 330 K N 0.253 120.563 120.400 -0.149 0.000 2.249 330 K HA 0.602 4.921 4.320 -0.003 0.000 0.280 330 K C -0.226 176.373 176.600 -0.003 0.000 1.033 330 K CA -0.624 55.566 56.287 -0.162 0.000 0.946 330 K CB 0.180 32.646 32.500 -0.057 0.000 1.005 330 K HN -0.066 nan 8.250 nan 0.000 0.469 331 F N 1.282 121.247 119.950 0.025 0.000 2.399 331 F HA 0.373 4.899 4.527 -0.002 0.000 0.328 331 F C 0.589 176.402 175.800 0.021 0.000 1.084 331 F CA -0.777 57.241 58.000 0.031 0.000 1.053 331 F CB 1.688 40.708 39.000 0.034 0.000 1.209 331 F HN 0.579 nan 8.300 nan 0.000 0.502 332 S N -0.038 115.809 115.700 0.245 0.000 2.550 332 S HA 0.680 5.148 4.470 -0.003 0.000 0.270 332 S C -1.520 173.152 174.600 0.120 0.000 1.145 332 S CA -0.970 57.310 58.200 0.134 0.000 0.852 332 S CB 1.238 64.502 63.200 0.107 0.000 1.119 332 S HN 0.304 nan 8.310 nan 0.000 0.465 333 V N 2.149 122.117 119.914 0.091 0.000 2.488 333 V HA 0.287 4.406 4.120 -0.003 0.000 0.277 333 V C 0.258 176.477 176.094 0.208 0.000 1.046 333 V CA -0.087 62.306 62.300 0.155 0.000 0.986 333 V CB 0.745 32.618 31.823 0.083 0.000 0.989 333 V HN 1.002 nan 8.190 nan 0.000 0.475 334 D N 3.715 124.252 120.400 0.228 0.000 2.277 334 D HA 0.222 4.860 4.640 -0.003 0.000 0.249 334 D C 1.060 177.513 176.300 0.255 0.000 1.134 334 D CA -0.349 53.772 54.000 0.201 0.000 0.863 334 D CB 1.044 41.938 40.800 0.156 0.000 1.143 334 D HN 0.452 nan 8.370 nan 0.000 0.458 335 K N 2.594 123.109 120.400 0.191 0.000 2.057 335 K HA -0.086 4.233 4.320 -0.003 0.000 0.207 335 K C 1.716 178.398 176.600 0.138 0.000 1.049 335 K CA 0.932 57.292 56.287 0.122 0.000 0.931 335 K CB -0.020 32.459 32.500 -0.036 0.000 0.714 335 K HN 0.560 nan 8.250 nan 0.000 0.440 336 L N 0.997 122.281 121.223 0.102 0.000 2.093 336 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 336 L C 2.273 179.201 176.870 0.096 0.000 1.085 336 L CA 1.220 56.106 54.840 0.078 0.000 0.755 336 L CB -0.335 41.755 42.059 0.051 0.000 0.904 336 L HN 0.141 nan 8.230 nan 0.000 0.435 337 K N -0.482 119.999 120.400 0.135 0.000 2.155 337 K HA -0.140 4.178 4.320 -0.003 0.000 0.203 337 K C 2.084 178.784 176.600 0.167 0.000 1.052 337 K CA 1.111 57.477 56.287 0.132 0.000 0.948 337 K CB -0.162 32.427 32.500 0.149 0.000 0.728 337 K HN 0.104 nan 8.250 nan 0.000 0.448 338 F N 3.093 123.123 119.950 0.134 0.000 2.075 338 F HA -0.225 4.301 4.527 -0.001 0.000 0.297 338 F C 1.638 177.491 175.800 0.087 0.000 1.113 338 F CA 1.673 59.763 58.000 0.150 0.000 1.218 338 F CB -0.160 38.953 39.000 0.188 0.000 0.984 338 F HN -0.018 nan 8.300 nan 0.000 0.472 339 D N 0.558 120.996 120.400 0.064 0.000 2.123 339 D HA -0.223 4.416 4.640 -0.003 0.000 0.196 339 D C 2.212 178.461 176.300 -0.086 0.000 0.992 339 D CA 1.404 55.388 54.000 -0.026 0.000 0.833 339 D CB -0.458 40.369 40.800 0.045 0.000 0.954 339 D HN 0.351 nan 8.370 nan 0.000 0.455 340 K N 0.171 120.534 120.400 -0.061 0.000 2.009 340 K HA -0.172 4.146 4.320 -0.003 0.000 0.210 340 K C 2.142 178.654 176.600 -0.146 0.000 1.049 340 K CA 0.863 57.103 56.287 -0.079 0.000 0.929 340 K CB -0.286 32.193 32.500 -0.036 0.000 0.714 340 K HN 0.038 nan 8.250 nan 0.000 0.440 341 L N 0.537 121.666 121.223 -0.157 0.000 2.017 341 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 341 L C 2.211 178.896 176.870 -0.307 0.000 1.073 341 L CA 1.723 56.438 54.840 -0.209 0.000 0.745 341 L CB -0.819 41.175 42.059 -0.107 0.000 0.894 341 L HN 0.277 nan 8.230 nan 0.000 0.432 342 Y N 0.318 120.299 120.300 -0.531 0.000 2.181 342 Y HA -0.279 4.270 4.550 -0.002 0.000 0.288 342 Y C 2.739 178.448 175.900 -0.319 0.000 1.146 342 Y CA 2.380 60.175 58.100 -0.509 0.000 1.164 342 Y CB -0.101 37.896 38.460 -0.771 0.000 0.982 342 Y HN 0.249 nan 8.280 nan 0.000 0.515 343 K N -0.685 119.620 120.400 -0.157 0.000 2.057 343 K HA -0.227 4.091 4.320 -0.003 0.000 0.206 343 K C 2.088 178.499 176.600 -0.314 0.000 1.050 343 K CA 1.557 57.741 56.287 -0.171 0.000 0.935 343 K CB -0.225 32.217 32.500 -0.097 0.000 0.715 343 K HN 0.236 nan 8.250 nan 0.000 0.439 344 M N 1.148 120.516 119.600 -0.387 0.000 2.065 344 M HA -0.141 4.337 4.480 -0.003 0.000 0.259 344 M C 1.796 177.530 176.300 -0.944 0.000 1.071 344 M CA 1.662 56.572 55.300 -0.649 0.000 1.109 344 M CB -0.388 31.877 32.600 -0.558 0.000 1.313 344 M HN 0.193 nan 8.290 nan 0.000 0.408 345 L N -1.376 119.467 121.223 -0.635 0.000 2.201 345 L HA -0.157 4.181 4.340 -0.003 0.000 0.212 345 L C 2.093 178.869 176.870 -0.156 0.000 1.105 345 L CA 1.649 56.276 54.840 -0.355 0.000 0.775 345 L CB -0.910 41.022 42.059 -0.212 0.000 0.913 345 L HN 0.537 nan 8.230 nan 0.000 0.440 346 T N -5.594 108.761 114.554 -0.333 0.000 2.978 346 T HA 0.102 4.450 4.350 -0.003 0.000 0.248 346 T C 1.493 176.097 174.700 -0.160 0.000 1.018 346 T CA -0.044 61.885 62.100 -0.286 0.000 1.026 346 T CB 0.303 68.834 68.868 -0.561 0.000 1.032 346 T HN 0.238 nan 8.240 nan 0.000 0.485 347 E N 0.265 120.352 120.200 -0.188 0.000 2.290 347 E HA 0.321 4.669 4.350 -0.003 0.000 0.199 347 E C 1.611 178.138 176.600 -0.122 0.000 0.912 347 E CA 0.164 56.494 56.400 -0.116 0.000 0.924 347 E CB 0.287 29.931 29.700 -0.094 0.000 0.901 347 E HN 0.370 nan 8.360 nan 0.000 0.487 348 I N 0.430 120.871 120.570 -0.215 0.000 2.494 348 I HA -0.120 4.048 4.170 -0.003 0.000 0.250 348 I C 0.252 176.318 176.117 -0.085 0.000 1.112 348 I CA 0.506 61.689 61.300 -0.195 0.000 1.438 348 I CB 0.172 38.010 38.000 -0.269 0.000 1.111 348 I HN -0.002 nan 8.210 nan 0.000 0.431 349 Y N 2.872 123.092 120.300 -0.133 0.000 2.620 349 Y HA 0.358 4.905 4.550 -0.006 0.000 0.352 349 Y C 0.662 176.532 175.900 -0.049 0.000 1.140 349 Y CA -1.234 56.800 58.100 -0.109 0.000 1.529 349 Y CB -1.294 37.127 38.460 -0.065 0.000 1.321 349 Y HN 0.074 nan 8.280 nan 0.000 0.501 350 T N -2.225 112.382 114.554 0.089 0.000 2.883 350 T HA 0.296 4.644 4.350 -0.003 0.000 0.301 350 T C 0.834 175.593 174.700 0.099 0.000 1.158 350 T CA -0.992 61.142 62.100 0.056 0.000 1.007 350 T CB 2.262 71.134 68.868 0.006 0.000 1.186 350 T HN 0.483 nan 8.240 nan 0.000 0.499 351 E N 0.505 120.725 120.200 0.032 0.000 2.085 351 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 351 E C 1.356 177.906 176.600 -0.083 0.000 0.994 351 E CA 2.000 58.409 56.400 0.015 0.000 0.801 351 E CB -0.155 29.497 29.700 -0.080 0.000 0.743 351 E HN 0.820 nan 8.360 nan 0.000 0.453 352 D N -0.056 120.210 120.400 -0.223 0.000 2.123 352 D HA -0.184 4.454 4.640 -0.003 0.000 0.196 352 D C 1.748 177.992 176.300 -0.094 0.000 0.992 352 D CA 1.466 55.342 54.000 -0.206 0.000 0.833 352 D CB -0.117 40.576 40.800 -0.179 0.000 0.954 352 D HN 0.120 nan 8.370 nan 0.000 0.455 353 N N -0.790 117.863 118.700 -0.079 0.000 2.188 353 N HA -0.115 4.624 4.740 -0.003 0.000 0.184 353 N C 1.590 177.032 175.510 -0.113 0.000 1.018 353 N CA 0.567 53.565 53.050 -0.086 0.000 0.858 353 N CB -0.390 38.015 38.487 -0.136 0.000 0.989 353 N HN 0.271 nan 8.380 nan 0.000 0.426 354 F N 0.861 120.732 119.950 -0.132 0.000 2.146 354 F HA -0.090 4.435 4.527 -0.004 0.000 0.298 354 F C 2.379 178.060 175.800 -0.198 0.000 1.096 354 F CA 0.538 58.353 58.000 -0.307 0.000 1.275 354 F CB -0.706 38.121 39.000 -0.288 0.000 1.008 354 F HN -0.190 nan 8.300 nan 0.000 0.480 355 V N 0.351 120.349 119.914 0.140 0.000 2.282 355 V HA -0.363 3.756 4.120 -0.003 0.000 0.249 355 V C 2.268 178.416 176.094 0.090 0.000 1.057 355 V CA 2.050 64.433 62.300 0.139 0.000 1.032 355 V CB -0.690 31.141 31.823 0.013 0.000 0.645 355 V HN 0.308 nan 8.190 nan 0.000 0.447 356 K N -0.858 119.549 120.400 0.012 0.000 2.063 356 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 356 K C 2.084 178.631 176.600 -0.089 0.000 1.048 356 K CA 1.811 58.067 56.287 -0.051 0.000 0.928 356 K CB -0.383 32.048 32.500 -0.115 0.000 0.713 356 K HN 0.371 nan 8.250 nan 0.000 0.442 357 F N 0.066 119.893 119.950 -0.205 0.000 2.146 357 F HA -0.133 4.403 4.527 0.015 0.000 0.298 357 F C 1.985 177.719 175.800 -0.110 0.000 1.096 357 F CA 1.204 59.058 58.000 -0.245 0.000 1.275 357 F CB -0.246 38.482 39.000 -0.452 0.000 1.008 357 F HN -0.081 nan 8.300 nan 0.000 0.480 358 F N 0.167 120.247 119.950 0.217 0.000 2.407 358 F HA -0.015 4.507 4.527 -0.008 0.000 0.299 358 F C 1.153 177.021 175.800 0.113 0.000 1.097 358 F CA 0.437 58.526 58.000 0.149 0.000 1.422 358 F CB -1.003 38.085 39.000 0.146 0.000 1.067 358 F HN -0.147 nan 8.300 nan 0.000 0.539 359 K N 0.112 120.674 120.400 0.270 0.000 3.150 359 K HA -0.128 4.190 4.320 -0.003 0.000 0.267 359 K C -0.456 176.356 176.600 0.353 0.000 1.028 359 K CA 0.488 56.913 56.287 0.229 0.000 0.753 359 K CB -2.120 30.471 32.500 0.152 0.000 1.288 359 K HN 0.236 nan 8.250 nan 0.000 0.473 360 V N -2.831 117.267 119.914 0.306 0.000 3.177 360 V HA 0.684 4.803 4.120 -0.003 0.000 0.319 360 V C 0.151 176.190 176.094 -0.092 0.000 1.125 360 V CA -1.417 61.042 62.300 0.265 0.000 1.029 360 V CB 1.771 33.730 31.823 0.227 0.000 1.119 360 V HN 0.138 nan 8.190 nan 0.000 0.452 361 L N 2.648 123.658 121.223 -0.356 0.000 2.326 361 L HA 0.645 4.984 4.340 -0.003 0.000 0.278 361 L C -0.318 176.424 176.870 -0.213 0.000 1.092 361 L CA 0.659 55.138 54.840 -0.602 0.000 0.810 361 L CB 0.624 42.192 42.059 -0.819 0.000 1.153 361 L HN 1.037 nan 8.230 nan 0.000 0.439 362 N N 1.321 119.796 118.700 -0.375 0.000 2.494 362 N HA 0.474 5.213 4.740 -0.003 0.000 0.270 362 N C -1.350 173.699 175.510 -0.767 0.000 1.285 362 N CA -0.847 51.834 53.050 -0.615 0.000 0.812 362 N CB 1.739 40.057 38.487 -0.281 0.000 1.557 362 N HN 0.567 nan 8.380 nan 0.000 0.487 363 R N 1.009 120.931 120.500 -0.964 0.000 2.784 363 R HA 0.234 4.572 4.340 -0.003 0.000 0.266 363 R C -0.119 176.189 176.300 0.013 0.000 1.044 363 R CA -0.122 55.721 56.100 -0.428 0.000 1.151 363 R CB 0.424 30.622 30.300 -0.170 0.000 1.037 363 R HN 0.409 nan 8.270 nan 0.000 0.478 364 K N 0.155 120.599 120.400 0.073 0.000 2.374 364 K HA 0.105 4.424 4.320 -0.003 0.000 0.196 364 K C 0.046 176.775 176.600 0.215 0.000 1.023 364 K CA 0.284 56.665 56.287 0.156 0.000 1.103 364 K CB 0.701 33.250 32.500 0.082 0.000 0.848 364 K HN 0.728 nan 8.250 nan 0.000 0.528 365 T N -1.478 113.098 114.554 0.037 0.000 2.885 365 T HA 0.171 4.519 4.350 -0.003 0.000 0.322 365 T C -0.023 174.308 174.700 -0.614 0.000 1.387 365 T CA -0.682 61.231 62.100 -0.311 0.000 1.041 365 T CB 0.832 69.645 68.868 -0.091 0.000 1.287 365 T HN 0.104 nan 8.240 nan 0.000 0.491 366 Y N 3.145 122.793 120.300 -1.086 0.000 2.114 366 Y HA -0.040 4.506 4.550 -0.006 0.000 0.282 366 Y C 1.742 177.565 175.900 -0.129 0.000 1.165 366 Y CA 1.890 59.579 58.100 -0.684 0.000 1.148 366 Y CB -0.122 38.104 38.460 -0.390 0.000 0.972 366 Y HN 0.605 nan 8.280 nan 0.000 0.504 367 L N 0.195 121.327 121.223 -0.151 0.000 2.554 367 L HA -0.059 4.279 4.340 -0.003 0.000 0.226 367 L C 0.528 177.118 176.870 -0.467 0.000 1.137 367 L CA 0.299 54.974 54.840 -0.276 0.000 0.863 367 L CB -0.429 41.534 42.059 -0.160 0.000 0.985 367 L HN 0.104 nan 8.230 nan 0.000 0.451 368 N N 1.075 119.636 118.700 -0.232 0.000 3.111 368 N HA 0.095 4.833 4.740 -0.003 0.000 0.302 368 N C -0.467 175.047 175.510 0.006 0.000 1.317 368 N CA -0.029 52.939 53.050 -0.137 0.000 1.151 368 N CB -0.356 38.112 38.487 -0.031 0.000 1.456 368 N HN 0.188 nan 8.380 nan 0.000 0.547 369 F N -2.274 117.706 119.950 0.049 0.000 2.541 369 F HA 0.631 5.155 4.527 -0.006 0.000 0.331 369 F C 0.343 176.226 175.800 0.138 0.000 1.057 369 F CA -1.385 56.719 58.000 0.174 0.000 0.975 369 F CB 0.894 40.005 39.000 0.186 0.000 1.246 369 F HN -0.191 nan 8.300 nan 0.000 0.484 370 D N 0.424 121.124 120.400 0.501 0.000 2.354 370 D HA 0.199 4.837 4.640 -0.003 0.000 0.247 370 D C -0.586 175.917 176.300 0.338 0.000 1.138 370 D CA -0.316 53.866 54.000 0.303 0.000 0.958 370 D CB 1.281 42.229 40.800 0.246 0.000 1.144 370 D HN 0.554 nan 8.370 nan 0.000 0.458 371 K N 0.547 121.050 120.400 0.172 0.000 2.535 371 K HA 0.511 4.830 4.320 -0.003 0.000 0.242 371 K C -0.716 175.894 176.600 0.016 0.000 1.210 371 K CA -0.341 56.015 56.287 0.115 0.000 1.178 371 K CB 0.655 33.201 32.500 0.076 0.000 1.778 371 K HN 0.253 nan 8.250 nan 0.000 0.372 372 A N 1.127 123.944 122.820 -0.005 0.000 2.359 372 A HA 0.600 4.919 4.320 -0.003 0.000 0.303 372 A C -0.799 176.561 177.584 -0.374 0.000 1.066 372 A CA -0.650 51.251 52.037 -0.228 0.000 0.730 372 A CB 1.255 20.178 19.000 -0.128 0.000 1.211 372 A HN 0.177 nan 8.150 nan 0.000 0.439 373 V N 2.069 121.609 119.914 -0.623 0.000 2.735 373 V HA 0.706 4.824 4.120 -0.003 0.000 0.310 373 V C -1.194 174.473 176.094 -0.712 0.000 1.061 373 V CA -0.433 61.577 62.300 -0.484 0.000 0.913 373 V CB 1.567 33.197 31.823 -0.321 0.000 1.005 373 V HN 0.750 nan 8.190 nan 0.000 0.428 374 F N 2.011 121.966 119.950 0.008 0.000 2.565 374 F HA 0.646 5.172 4.527 -0.002 0.000 0.313 374 F C -0.005 175.788 175.800 -0.012 0.000 1.091 374 F CA -1.011 56.996 58.000 0.012 0.000 0.915 374 F CB 2.013 41.066 39.000 0.088 0.000 1.208 374 F HN 0.285 nan 8.300 nan 0.000 0.453 375 K N 3.915 124.332 120.400 0.028 0.000 2.249 375 K HA 0.668 4.987 4.320 -0.003 0.000 0.280 375 K C -0.895 175.612 176.600 -0.154 0.000 1.033 375 K CA -0.186 55.915 56.287 -0.309 0.000 0.946 375 K CB 0.398 32.705 32.500 -0.321 0.000 1.005 375 K HN 0.644 nan 8.250 nan 0.000 0.469 376 I N -0.201 120.229 120.570 -0.233 0.000 3.042 376 I HA 0.619 4.787 4.170 -0.003 0.000 0.310 376 I C -1.063 174.951 176.117 -0.171 0.000 1.117 376 I CA -1.084 60.127 61.300 -0.149 0.000 1.003 376 I CB 2.439 40.449 38.000 0.016 0.000 1.228 376 I HN 0.427 nan 8.210 nan 0.000 0.443 377 N N 3.103 121.726 118.700 -0.128 0.000 2.577 377 N HA 0.459 5.198 4.740 -0.003 0.000 0.275 377 N C -0.562 174.879 175.510 -0.115 0.000 1.091 377 N CA -0.503 52.478 53.050 -0.115 0.000 0.843 377 N CB 1.622 40.054 38.487 -0.090 0.000 1.295 377 N HN 0.865 nan 8.380 nan 0.000 0.530 378 I N 2.285 122.734 120.570 -0.201 0.000 3.728 378 I HA -0.016 4.152 4.170 -0.003 0.000 0.307 378 I C 1.345 177.354 176.117 -0.180 0.000 1.276 378 I CA 0.208 61.294 61.300 -0.357 0.000 1.285 378 I CB 0.503 38.061 38.000 -0.738 0.000 1.038 378 I HN 0.346 nan 8.210 nan 0.000 0.445 379 V N 1.613 121.463 119.914 -0.107 0.000 2.323 379 V HA -0.035 4.084 4.120 -0.003 0.000 0.244 379 V C -1.658 174.421 176.094 -0.026 0.000 1.041 379 V CA 1.043 63.311 62.300 -0.054 0.000 1.025 379 V CB -1.471 30.330 31.823 -0.037 0.000 0.656 379 V HN 0.250 nan 8.190 nan 0.000 0.451 380 P HA 0.053 nan 4.420 nan 0.000 0.271 380 P C 0.552 177.851 177.300 -0.002 0.000 1.220 380 P CA 0.302 63.394 63.100 -0.013 0.000 0.768 380 P CB 0.442 32.133 31.700 -0.015 0.000 0.848 381 K N 3.470 123.864 120.400 -0.010 0.000 2.209 381 K HA -0.118 4.200 4.320 -0.003 0.000 0.204 381 K C 1.295 177.886 176.600 -0.016 0.000 1.048 381 K CA 1.531 57.807 56.287 -0.019 0.000 0.940 381 K CB -0.333 32.145 32.500 -0.036 0.000 0.729 381 K HN 0.333 nan 8.250 nan 0.000 0.451 382 V N -1.021 118.888 119.914 -0.009 0.000 3.078 382 V HA -0.078 4.041 4.120 -0.003 0.000 0.265 382 V C 1.059 177.161 176.094 0.014 0.000 1.122 382 V CA 1.455 63.753 62.300 -0.003 0.000 1.141 382 V CB -0.514 31.305 31.823 -0.006 0.000 0.735 382 V HN 0.248 nan 8.190 nan 0.000 0.498 383 N N -1.163 117.554 118.700 0.028 0.000 2.482 383 N HA 0.208 4.946 4.740 -0.003 0.000 0.179 383 N C -0.291 175.300 175.510 0.135 0.000 1.039 383 N CA 0.609 53.703 53.050 0.072 0.000 0.884 383 N CB 0.533 39.046 38.487 0.044 0.000 1.113 383 N HN 0.724 nan 8.380 nan 0.000 0.440 384 Y N -0.106 120.113 120.300 -0.135 0.000 2.409 384 Y HA 0.312 4.861 4.550 -0.002 0.000 0.321 384 Y C -1.214 174.569 175.900 -0.193 0.000 1.209 384 Y CA -1.035 56.905 58.100 -0.265 0.000 1.086 384 Y CB 0.889 39.063 38.460 -0.477 0.000 1.320 384 Y HN -0.049 nan 8.280 nan 0.000 0.440 385 T N 2.582 116.883 114.554 -0.421 0.000 2.924 385 T HA 0.466 4.814 4.350 -0.003 0.000 0.291 385 T C 0.930 175.425 174.700 -0.342 0.000 1.045 385 T CA -0.726 61.209 62.100 -0.275 0.000 1.015 385 T CB 1.519 70.261 68.868 -0.210 0.000 1.103 385 T HN 0.657 nan 8.240 nan 0.000 0.496 386 I N -0.009 120.448 120.570 -0.188 0.000 2.264 386 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 386 I C 1.906 178.068 176.117 0.076 0.000 1.111 386 I CA 1.572 62.827 61.300 -0.075 0.000 1.382 386 I CB -0.265 37.692 38.000 -0.072 0.000 1.060 386 I HN 0.737 nan 8.210 nan 0.000 0.418 387 Y N -0.307 119.949 120.300 -0.075 0.000 2.365 387 Y HA -0.098 4.451 4.550 -0.001 0.000 0.293 387 Y C 1.653 177.506 175.900 -0.078 0.000 1.119 387 Y CA -0.098 57.979 58.100 -0.037 0.000 1.203 387 Y CB 0.162 38.615 38.460 -0.013 0.000 1.026 387 Y HN 0.180 nan 8.280 nan 0.000 0.549 388 D N -1.186 119.196 120.400 -0.030 0.000 2.474 388 D HA 0.187 4.825 4.640 -0.003 0.000 0.213 388 D C 1.427 177.584 176.300 -0.238 0.000 1.120 388 D CA 0.863 54.816 54.000 -0.079 0.000 0.836 388 D CB 0.657 41.429 40.800 -0.046 0.000 1.019 388 D HN 0.370 nan 8.370 nan 0.000 0.507 389 G N 1.588 110.023 108.800 -0.609 0.000 2.583 389 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.292 389 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.292 389 G C 0.727 175.107 174.900 -0.867 0.000 1.203 389 G CA 0.281 44.665 45.100 -1.193 0.000 0.987 389 G HN 0.215 nan 8.290 nan 0.000 0.554 390 F N 1.802 121.651 119.950 -0.169 0.000 2.558 390 F HA 0.174 4.696 4.527 -0.008 0.000 0.298 390 F C 1.970 177.792 175.800 0.036 0.000 1.119 390 F CA 0.981 59.019 58.000 0.063 0.000 1.451 390 F CB -0.028 39.121 39.000 0.250 0.000 1.091 390 F HN 0.141 nan 8.300 nan 0.000 0.563 391 N N 1.973 120.783 118.700 0.184 0.000 3.243 391 N HA 0.102 4.840 4.740 -0.003 0.000 0.310 391 N C -0.358 175.182 175.510 0.049 0.000 1.313 391 N CA 0.125 53.254 53.050 0.133 0.000 1.204 391 N CB -0.328 38.248 38.487 0.149 0.000 1.483 391 N HN 0.202 nan 8.380 nan 0.000 0.553 392 L N 1.549 122.797 121.223 0.041 0.000 2.584 392 L HA 0.014 4.352 4.340 -0.003 0.000 0.272 392 L C 1.412 178.287 176.870 0.008 0.000 1.195 392 L CA -0.168 54.677 54.840 0.008 0.000 0.920 392 L CB 0.071 42.136 42.059 0.010 0.000 1.173 392 L HN 0.240 nan 8.230 nan 0.000 0.489 393 R N 4.010 124.513 120.500 0.005 0.000 2.698 393 R HA 0.018 4.356 4.340 -0.003 0.000 0.266 393 R C 0.023 176.324 176.300 0.002 0.000 1.026 393 R CA -0.389 55.713 56.100 0.004 0.000 1.102 393 R CB 0.108 30.416 30.300 0.014 0.000 0.978 393 R HN 0.739 nan 8.270 nan 0.000 0.436 394 N N -0.632 118.066 118.700 -0.002 0.000 2.776 394 N HA -0.173 4.565 4.740 -0.003 0.000 0.249 394 N C -0.874 174.635 175.510 -0.002 0.000 1.111 394 N CA 1.774 54.822 53.050 -0.003 0.000 0.711 394 N CB -1.502 36.984 38.487 -0.001 0.000 1.065 394 N HN 0.976 nan 8.380 nan 0.000 0.556 395 T N -4.067 110.487 114.554 -0.001 0.000 2.787 395 T HA 0.412 4.761 4.350 -0.003 0.000 0.297 395 T C 1.203 175.904 174.700 0.002 0.000 1.221 395 T CA -0.286 61.816 62.100 0.003 0.000 1.006 395 T CB 1.045 69.918 68.868 0.009 0.000 1.328 395 T HN -0.026 nan 8.240 nan 0.000 0.509 396 N N 0.723 119.426 118.700 0.006 0.000 2.443 396 N HA -0.070 4.668 4.740 -0.003 0.000 0.184 396 N C 1.546 177.065 175.510 0.015 0.000 1.037 396 N CA 0.952 54.005 53.050 0.006 0.000 0.896 396 N CB -0.688 37.803 38.487 0.007 0.000 0.959 396 N HN 0.699 nan 8.380 nan 0.000 0.442 397 L N -0.408 120.831 121.223 0.026 0.000 2.492 397 L HA 0.229 4.567 4.340 -0.003 0.000 0.223 397 L C 2.362 179.255 176.870 0.039 0.000 1.132 397 L CA 0.454 55.325 54.840 0.052 0.000 0.850 397 L CB -0.292 41.813 42.059 0.077 0.000 0.966 397 L HN 0.151 nan 8.230 nan 0.000 0.454 398 A N 0.545 123.368 122.820 0.004 0.000 2.067 398 A HA 0.261 4.579 4.320 -0.003 0.000 0.217 398 A C 1.354 178.884 177.584 -0.091 0.000 1.156 398 A CA 0.743 52.761 52.037 -0.031 0.000 0.683 398 A CB -0.229 18.754 19.000 -0.029 0.000 0.808 398 A HN 0.286 nan 8.150 nan 0.000 0.455 399 A N -0.393 122.386 122.820 -0.068 0.000 2.289 399 A HA 0.530 4.849 4.320 -0.003 0.000 0.298 399 A C 0.425 177.953 177.584 -0.094 0.000 1.208 399 A CA -0.104 51.876 52.037 -0.095 0.000 0.845 399 A CB -0.473 18.500 19.000 -0.046 0.000 1.125 399 A HN 0.592 nan 8.150 nan 0.000 0.517 400 N N 0.555 119.137 118.700 -0.197 0.000 2.747 400 N HA -0.214 4.524 4.740 -0.003 0.000 0.249 400 N C -0.650 174.940 175.510 0.134 0.000 1.107 400 N CA 0.691 53.703 53.050 -0.064 0.000 0.707 400 N CB -1.741 36.794 38.487 0.079 0.000 1.054 400 N HN 0.828 nan 8.380 nan 0.000 0.555 401 F N -2.325 117.689 119.950 0.106 0.000 3.090 401 F HA -0.297 4.201 4.527 -0.048 0.000 0.282 401 F C 1.259 177.187 175.800 0.214 0.000 0.923 401 F CA 0.410 58.498 58.000 0.146 0.000 0.977 401 F CB -1.864 37.192 39.000 0.093 0.000 0.954 401 F HN 0.340 nan 8.300 nan 0.000 0.695 402 N N 0.624 119.459 118.700 0.226 0.000 2.289 402 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 402 N C 2.165 177.764 175.510 0.148 0.000 1.016 402 N CA 1.250 54.395 53.050 0.159 0.000 0.872 402 N CB -0.388 38.146 38.487 0.079 0.000 0.973 402 N HN 0.627 nan 8.380 nan 0.000 0.433 403 G N 0.372 109.291 108.800 0.198 0.000 2.422 403 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 403 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 403 G C 1.373 176.428 174.900 0.259 0.000 1.140 403 G CA 0.309 45.552 45.100 0.239 0.000 0.775 403 G HN 0.371 nan 8.290 nan 0.000 0.545 404 Q N -0.251 119.698 119.800 0.248 0.000 2.425 404 Q HA 0.067 4.405 4.340 -0.003 0.000 0.204 404 Q C 0.478 176.354 176.000 -0.206 0.000 0.933 404 Q CA -0.397 55.443 55.803 0.063 0.000 0.939 404 Q CB 0.209 29.108 28.738 0.267 0.000 1.044 404 Q HN 0.272 nan 8.270 nan 0.000 0.513 405 N N 1.277 119.896 118.700 -0.134 0.000 2.420 405 N HA -0.030 4.709 4.740 -0.003 0.000 0.262 405 N C 0.616 175.819 175.510 -0.510 0.000 1.144 405 N CA 0.341 53.061 53.050 -0.550 0.000 0.952 405 N CB 1.263 39.522 38.487 -0.381 0.000 1.081 405 N HN 0.100 nan 8.380 nan 0.000 0.480 406 T N 0.367 114.477 114.554 -0.739 0.000 3.113 406 T HA 0.028 4.376 4.350 -0.003 0.000 0.263 406 T C 0.930 175.459 174.700 -0.285 0.000 1.143 406 T CA 0.687 62.398 62.100 -0.648 0.000 1.090 406 T CB 0.199 68.478 68.868 -0.983 0.000 0.922 406 T HN 0.431 nan 8.240 nan 0.000 0.521 407 E N 1.217 121.251 120.200 -0.277 0.000 2.099 407 E HA 0.218 4.567 4.350 -0.003 0.000 0.191 407 E C 2.277 178.812 176.600 -0.109 0.000 0.962 407 E CA 0.442 56.744 56.400 -0.164 0.000 0.826 407 E CB -0.146 29.448 29.700 -0.177 0.000 0.788 407 E HN 0.509 nan 8.360 nan 0.000 0.461 408 I N 1.525 122.022 120.570 -0.121 0.000 2.193 408 I HA -0.163 4.006 4.170 -0.003 0.000 0.240 408 I C 1.480 177.580 176.117 -0.028 0.000 1.084 408 I CA 0.836 62.098 61.300 -0.063 0.000 1.365 408 I CB -0.207 37.762 38.000 -0.052 0.000 1.064 408 I HN -0.043 nan 8.210 nan 0.000 0.410 409 N N 2.089 120.786 118.700 -0.005 0.000 2.843 409 N HA -0.050 4.689 4.740 -0.003 0.000 0.284 409 N C 1.028 176.568 175.510 0.051 0.000 1.274 409 N CA -0.059 53.016 53.050 0.041 0.000 1.045 409 N CB -0.571 37.987 38.487 0.117 0.000 1.370 409 N HN 0.312 nan 8.380 nan 0.000 0.525 410 N N 0.835 119.541 118.700 0.010 0.000 2.272 410 N HA -0.228 4.511 4.740 -0.003 0.000 0.185 410 N C 1.538 177.033 175.510 -0.025 0.000 1.014 410 N CA 1.098 54.156 53.050 0.013 0.000 0.870 410 N CB -0.462 38.020 38.487 -0.009 0.000 0.975 410 N HN 0.563 nan 8.380 nan 0.000 0.433 411 M N -1.273 118.293 119.600 -0.058 0.000 2.374 411 M HA 0.075 4.553 4.480 -0.003 0.000 0.264 411 M C 0.541 176.738 176.300 -0.172 0.000 1.067 411 M CA 1.369 56.619 55.300 -0.084 0.000 1.103 411 M CB -0.333 32.231 32.600 -0.060 0.000 1.402 411 M HN -0.049 nan 8.290 nan 0.000 0.444 412 N N 0.043 118.543 118.700 -0.333 0.000 2.299 412 N HA 0.179 4.917 4.740 -0.003 0.000 0.187 412 N C -0.963 173.910 175.510 -1.062 0.000 1.099 412 N CA 0.346 52.997 53.050 -0.665 0.000 0.867 412 N CB 0.528 38.545 38.487 -0.784 0.000 0.974 412 N HN 0.289 nan 8.380 nan 0.000 0.477 413 F N 0.234 120.063 119.950 -0.201 0.000 2.539 413 F HA 0.289 4.814 4.527 -0.003 0.000 0.328 413 F C -0.110 175.671 175.800 -0.031 0.000 1.148 413 F CA -0.790 57.081 58.000 -0.216 0.000 0.940 413 F CB 1.566 40.215 39.000 -0.584 0.000 1.194 413 F HN -0.383 nan 8.300 nan 0.000 0.438 414 T N 3.163 117.832 114.554 0.192 0.000 2.753 414 T HA 0.203 4.552 4.350 -0.003 0.000 0.297 414 T C -0.097 174.752 174.700 0.249 0.000 0.981 414 T CA -0.801 61.399 62.100 0.165 0.000 0.956 414 T CB 0.753 69.649 68.868 0.046 0.000 0.936 414 T HN 0.405 nan 8.240 nan 0.000 0.463 415 K N 4.371 124.927 120.400 0.260 0.000 2.412 415 K HA 0.259 4.577 4.320 -0.003 0.000 0.284 415 K C -0.342 176.201 176.600 -0.096 0.000 1.046 415 K CA -0.212 56.089 56.287 0.023 0.000 0.999 415 K CB 0.294 32.822 32.500 0.047 0.000 0.941 415 K HN 0.540 nan 8.250 nan 0.000 0.474 416 L N 4.009 125.088 121.223 -0.241 0.000 2.399 416 L HA 0.322 4.661 4.340 -0.003 0.000 0.265 416 L C 0.301 177.100 176.870 -0.118 0.000 1.089 416 L CA -1.034 53.688 54.840 -0.197 0.000 0.802 416 L CB 1.023 42.792 42.059 -0.485 0.000 1.180 416 L HN 0.425 nan 8.230 nan 0.000 0.454 417 K N 2.130 122.547 120.400 0.028 0.000 2.276 417 K HA 0.252 4.571 4.320 -0.003 0.000 0.283 417 K C -0.406 176.277 176.600 0.139 0.000 1.044 417 K CA -0.457 55.867 56.287 0.063 0.000 0.944 417 K CB 0.448 32.996 32.500 0.081 0.000 1.012 417 K HN 0.413 nan 8.250 nan 0.000 0.472 418 N N 0.000 118.745 118.700 0.076 0.000 1.763 418 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 418 N CA 0.000 53.111 53.050 0.102 0.000 0.885 418 N CB 0.000 38.509 38.487 0.037 0.000 1.341 418 N HN 0.000 nan 8.380 nan 0.000 0.667