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 1wuo_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSAS TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGXFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNESK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.531 174.600 -0.116 0.000 1.055 3 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 3 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 4 L N 2.973 124.127 121.223 -0.115 0.000 2.439 4 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 4 L C -1.780 174.962 176.870 -0.214 0.000 1.179 4 L CA -0.897 53.848 54.840 -0.158 0.000 0.828 4 L CB -0.832 41.174 42.059 -0.089 0.000 1.106 4 L HN 0.496 nan 8.230 nan 0.000 0.467 5 P HA 0.044 nan 4.420 nan 0.000 0.270 5 P C -1.072 176.063 177.300 -0.275 0.000 1.227 5 P CA -0.259 62.507 63.100 -0.556 0.000 0.788 5 P CB 0.358 31.262 31.700 -1.328 0.000 0.926 6 D N 0.426 120.746 120.400 -0.134 0.000 2.345 6 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 6 D C 0.057 176.473 176.300 0.194 0.000 1.108 6 D CA -0.334 53.683 54.000 0.029 0.000 0.894 6 D CB 0.181 40.990 40.800 0.014 0.000 1.203 6 D HN 0.159 nan 8.370 nan 0.000 0.430 7 L N 2.157 123.491 121.223 0.185 0.000 2.578 7 L HA -0.011 4.328 4.340 -0.000 0.000 0.279 7 L C -0.166 176.782 176.870 0.131 0.000 1.227 7 L CA 0.668 55.622 54.840 0.190 0.000 0.900 7 L CB -0.061 42.043 42.059 0.075 0.000 1.144 7 L HN 0.229 nan 8.230 nan 0.000 0.496 8 K N 6.620 127.109 120.400 0.148 0.000 2.259 8 K HA 0.639 4.959 4.320 -0.000 0.000 0.249 8 K C -1.108 175.481 176.600 -0.019 0.000 0.942 8 K CA -0.689 55.639 56.287 0.068 0.000 0.816 8 K CB 2.096 34.691 32.500 0.158 0.000 1.155 8 K HN 0.550 nan 8.250 nan 0.000 0.428 9 I N 2.463 122.938 120.570 -0.159 0.000 2.517 9 I HA 0.167 4.337 4.170 -0.000 0.000 0.280 9 I C -0.854 175.200 176.117 -0.105 0.000 1.061 9 I CA -0.361 60.794 61.300 -0.242 0.000 1.091 9 I CB 1.642 39.107 38.000 -0.891 0.000 1.205 9 I HN 0.499 nan 8.210 nan 0.000 0.459 10 E N 5.427 125.668 120.200 0.068 0.000 2.222 10 E HA 0.317 4.667 4.350 -0.000 0.000 0.267 10 E C -0.824 175.765 176.600 -0.019 0.000 0.884 10 E CA -1.123 55.319 56.400 0.069 0.000 0.764 10 E CB 2.913 32.623 29.700 0.017 0.000 1.169 10 E HN 0.318 nan 8.360 nan 0.000 0.413 11 K N 2.975 123.222 120.400 -0.256 0.000 2.402 11 K HA -0.001 4.319 4.320 -0.000 0.000 0.285 11 K C 0.435 176.814 176.600 -0.369 0.000 1.054 11 K CA -0.082 55.720 56.287 -0.809 0.000 1.001 11 K CB 0.483 32.544 32.500 -0.731 0.000 0.946 11 K HN 0.407 nan 8.250 nan 0.000 0.473 12 L N 3.665 124.693 121.223 -0.325 0.000 2.168 12 L HA 0.237 4.577 4.340 -0.000 0.000 0.203 12 L C -0.017 176.761 176.870 -0.153 0.000 1.078 12 L CA 1.495 56.229 54.840 -0.177 0.000 0.780 12 L CB 0.107 42.090 42.059 -0.128 0.000 0.939 12 L HN 0.828 nan 8.230 nan 0.000 0.451 13 D N -1.963 118.332 120.400 -0.176 0.000 2.692 13 D HA 0.129 4.769 4.640 -0.000 0.000 0.290 13 D C -1.175 175.061 176.300 -0.106 0.000 1.281 13 D CA -0.516 53.415 54.000 -0.115 0.000 0.804 13 D CB 1.078 41.826 40.800 -0.086 0.000 1.331 13 D HN -0.202 nan 8.370 nan 0.000 0.432 14 E N 0.154 120.319 120.200 -0.058 0.000 2.558 14 E HA 0.359 4.709 4.350 -0.000 0.000 0.255 14 E C 1.077 177.674 176.600 -0.003 0.000 0.968 14 E CA 1.238 57.627 56.400 -0.018 0.000 0.939 14 E CB -0.019 29.678 29.700 -0.005 0.000 0.921 14 E HN 0.717 nan 8.360 nan 0.000 0.477 15 G N 1.799 110.633 108.800 0.056 0.000 2.168 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 15 G C 0.038 174.979 174.900 0.069 0.000 0.997 15 G CA 0.486 45.634 45.100 0.079 0.000 0.708 15 G HN 0.374 nan 8.290 nan 0.000 0.520 16 V N -0.421 119.516 119.914 0.040 0.000 2.668 16 V HA 0.639 4.759 4.120 -0.000 0.000 0.304 16 V C -0.859 175.198 176.094 -0.062 0.000 1.071 16 V CA -1.243 61.068 62.300 0.019 0.000 0.894 16 V CB 1.725 33.513 31.823 -0.060 0.000 1.008 16 V HN 0.228 nan 8.190 nan 0.000 0.425 17 Y N 2.384 122.690 120.300 0.010 0.000 2.446 17 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 17 Y C -0.002 175.898 175.900 -0.000 0.000 0.984 17 Y CA -0.906 57.227 58.100 0.055 0.000 1.058 17 Y CB 2.361 40.953 38.460 0.220 0.000 1.220 17 Y HN 0.388 nan 8.280 nan 0.000 0.455 18 V N 3.574 123.546 119.914 0.097 0.000 2.370 18 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 18 V C -0.701 175.444 176.094 0.085 0.000 1.029 18 V CA -0.815 61.487 62.300 0.003 0.000 0.870 18 V CB 0.483 32.258 31.823 -0.080 0.000 0.984 18 V HN 0.824 nan 8.190 nan 0.000 0.451 19 H N 1.454 120.551 119.070 0.046 0.000 2.467 19 H HA 0.774 5.330 4.556 -0.000 0.000 0.326 19 H C -0.488 174.868 175.328 0.047 0.000 1.094 19 H CA -0.650 55.416 56.048 0.030 0.000 1.253 19 H CB 1.242 31.011 29.762 0.013 0.000 1.439 19 H HN 0.462 nan 8.280 nan 0.000 0.479 20 T N 3.383 118.041 114.554 0.173 0.000 2.812 20 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 20 T C -0.478 174.160 174.700 -0.103 0.000 0.990 20 T CA -0.844 61.270 62.100 0.024 0.000 0.960 20 T CB 1.035 69.933 68.868 0.049 0.000 0.948 20 T HN 0.872 nan 8.240 nan 0.000 0.438 21 S N 1.788 117.366 115.700 -0.202 0.000 2.709 21 S HA 0.922 5.392 4.470 -0.000 0.000 0.302 21 S C -1.386 173.109 174.600 -0.175 0.000 1.127 21 S CA -0.917 57.295 58.200 0.020 0.000 0.905 21 S CB 1.204 64.565 63.200 0.268 0.000 1.151 21 S HN 0.444 nan 8.310 nan 0.000 0.510 22 F N 0.208 120.294 119.950 0.227 0.000 2.578 22 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 22 F C -0.116 175.512 175.800 -0.287 0.000 1.094 22 F CA -0.670 57.360 58.000 0.050 0.000 0.923 22 F CB 2.094 41.078 39.000 -0.026 0.000 1.230 22 F HN 0.922 nan 8.300 nan 0.000 0.450 23 E N -0.275 119.707 120.200 -0.363 0.000 2.336 23 E HA 0.609 4.959 4.350 -0.000 0.000 0.267 23 E C -1.630 174.792 176.600 -0.297 0.000 0.906 23 E CA -1.141 54.890 56.400 -0.615 0.000 0.781 23 E CB 2.465 31.357 29.700 -1.347 0.000 1.261 23 E HN 0.495 nan 8.360 nan 0.000 0.436 24 E N 1.452 121.508 120.200 -0.240 0.000 2.200 24 E HA 0.272 4.622 4.350 -0.000 0.000 0.283 24 E C -0.237 176.283 176.600 -0.133 0.000 1.015 24 E CA -0.604 55.697 56.400 -0.164 0.000 0.819 24 E CB 1.298 30.920 29.700 -0.131 0.000 1.081 24 E HN 0.532 nan 8.360 nan 0.000 0.397 25 V N 1.863 121.720 119.914 -0.096 0.000 4.862 25 V HA 0.493 4.613 4.120 -0.000 0.000 0.277 25 V C 0.239 176.316 176.094 -0.028 0.000 1.408 25 V CA -0.270 62.001 62.300 -0.049 0.000 0.789 25 V CB 0.698 32.515 31.823 -0.009 0.000 1.327 25 V HN 0.755 nan 8.190 nan 0.000 0.433 26 N N -0.950 117.752 118.700 0.003 0.000 2.194 26 N HA 0.495 5.235 4.740 -0.000 0.000 0.231 26 N C 0.576 176.108 175.510 0.036 0.000 1.247 26 N CA 0.567 53.624 53.050 0.011 0.000 0.884 26 N CB 1.296 39.788 38.487 0.009 0.000 1.146 26 N HN 0.845 nan 8.380 nan 0.000 0.516 27 G N -0.198 108.642 108.800 0.067 0.000 2.508 27 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.167 27 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.167 27 G C -0.027 174.999 174.900 0.209 0.000 1.534 27 G CA -0.362 44.805 45.100 0.112 0.000 0.707 27 G HN 0.366 nan 8.290 nan 0.000 0.717 28 W N 3.214 124.499 121.300 -0.025 0.000 3.124 28 W HA 0.229 4.889 4.660 -0.000 0.000 0.248 28 W C 1.551 178.060 176.519 -0.017 0.000 1.323 28 W CA 0.462 57.795 57.345 -0.020 0.000 1.450 28 W CB -0.180 29.263 29.460 -0.028 0.000 1.108 28 W HN 0.650 nan 8.180 nan 0.000 0.717 29 G N 1.161 109.948 108.800 -0.021 0.000 2.793 29 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.334 29 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.334 29 G C -0.093 174.652 174.900 -0.259 0.000 1.186 29 G CA 0.940 45.935 45.100 -0.176 0.000 0.960 29 G HN 0.149 nan 8.290 nan 0.000 0.562 30 V N 1.279 120.922 119.914 -0.452 0.000 2.407 30 V HA 0.582 4.702 4.120 -0.000 0.000 0.278 30 V C 0.398 176.215 176.094 -0.462 0.000 1.037 30 V CA -0.429 61.652 62.300 -0.364 0.000 0.900 30 V CB 1.452 33.072 31.823 -0.338 0.000 0.983 30 V HN 0.698 nan 8.190 nan 0.000 0.459 31 V N 7.412 127.249 119.914 -0.129 0.000 2.487 31 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 31 V C -2.250 173.956 176.094 0.187 0.000 1.028 31 V CA -1.773 60.571 62.300 0.074 0.000 0.860 31 V CB 2.286 34.169 31.823 0.099 0.000 0.991 31 V HN 0.741 nan 8.190 nan 0.000 0.427 32 P HA 0.348 nan 4.420 nan 0.000 0.279 32 P C -1.232 176.027 177.300 -0.068 0.000 1.239 32 P CA -0.621 62.376 63.100 -0.172 0.000 0.789 32 P CB 1.546 33.164 31.700 -0.137 0.000 0.933 33 K N 2.747 123.028 120.400 -0.198 0.000 2.502 33 K HA 0.341 4.661 4.320 -0.000 0.000 0.254 33 K C -1.204 175.251 176.600 -0.241 0.000 0.947 33 K CA -0.599 55.641 56.287 -0.077 0.000 0.834 33 K CB 0.252 32.819 32.500 0.112 0.000 1.112 33 K HN 0.472 nan 8.250 nan 0.000 0.427 34 H N 1.389 120.428 119.070 -0.052 0.000 2.502 34 H HA 0.643 5.199 4.556 -0.000 0.000 0.327 34 H C 0.413 175.664 175.328 -0.129 0.000 1.099 34 H CA -0.317 55.676 56.048 -0.092 0.000 1.323 34 H CB 1.878 31.637 29.762 -0.005 0.000 1.450 34 H HN 0.821 nan 8.280 nan 0.000 0.502 35 G N 1.462 109.969 108.800 -0.487 0.000 2.921 35 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 35 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 35 G C -1.483 172.824 174.900 -0.989 0.000 1.370 35 G CA -0.810 43.712 45.100 -0.963 0.000 0.847 35 G HN 0.457 nan 8.290 nan 0.000 0.532 36 L N -1.285 119.494 121.223 -0.739 0.000 2.341 36 L HA 0.787 5.127 4.340 -0.000 0.000 0.254 36 L C -0.986 175.871 176.870 -0.022 0.000 1.040 36 L CA -1.200 53.470 54.840 -0.284 0.000 0.837 36 L CB 2.415 44.308 42.059 -0.276 0.000 1.425 36 L HN 0.293 nan 8.230 nan 0.000 0.414 37 V N 1.299 121.212 119.914 -0.002 0.000 2.569 37 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 37 V C -0.642 175.389 176.094 -0.105 0.000 1.044 37 V CA -0.593 61.625 62.300 -0.138 0.000 0.874 37 V CB 2.212 33.776 31.823 -0.431 0.000 1.002 37 V HN 0.387 nan 8.190 nan 0.000 0.424 38 V N 6.218 126.069 119.914 -0.105 0.000 2.370 38 V HA 0.488 4.608 4.120 -0.000 0.000 0.283 38 V C -0.182 175.893 176.094 -0.032 0.000 1.023 38 V CA -0.483 61.788 62.300 -0.047 0.000 0.857 38 V CB 1.567 33.362 31.823 -0.047 0.000 0.985 38 V HN 0.653 nan 8.190 nan 0.000 0.443 39 L N 5.395 126.592 121.223 -0.044 0.000 2.272 39 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 39 L C 0.622 177.517 176.870 0.041 0.000 1.032 39 L CA -0.262 54.542 54.840 -0.060 0.000 0.810 39 L CB 1.363 43.325 42.059 -0.162 0.000 1.205 39 L HN 0.419 nan 8.230 nan 0.000 0.422 40 V N 2.701 122.681 119.914 0.109 0.000 2.693 40 V HA -0.008 4.112 4.120 -0.000 0.000 0.223 40 V C 1.407 177.566 176.094 0.108 0.000 1.131 40 V CA 1.163 63.523 62.300 0.101 0.000 1.177 40 V CB 0.050 31.956 31.823 0.138 0.000 0.852 40 V HN 0.915 nan 8.190 nan 0.000 0.507 41 N N -0.081 118.700 118.700 0.134 0.000 2.513 41 N HA 0.186 4.926 4.740 -0.000 0.000 0.196 41 N C 0.631 176.242 175.510 0.169 0.000 1.041 41 N CA 1.377 54.500 53.050 0.121 0.000 0.916 41 N CB 0.643 39.185 38.487 0.092 0.000 1.172 41 N HN 0.379 nan 8.380 nan 0.000 0.444 42 A N -0.587 122.351 122.820 0.196 0.000 2.474 42 A HA 0.314 4.634 4.320 -0.000 0.000 0.249 42 A C -0.883 176.880 177.584 0.298 0.000 0.891 42 A CA -0.425 51.771 52.037 0.265 0.000 1.135 42 A CB -0.061 19.000 19.000 0.102 0.000 1.191 42 A HN 0.240 nan 8.150 nan 0.000 0.471 43 E N -0.020 120.311 120.200 0.218 0.000 2.256 43 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 43 E C -0.544 176.055 176.600 -0.002 0.000 0.892 43 E CA -0.776 55.678 56.400 0.092 0.000 0.775 43 E CB 2.268 31.982 29.700 0.024 0.000 1.207 43 E HN 0.400 nan 8.360 nan 0.000 0.420 44 A N 2.224 124.952 122.820 -0.152 0.000 2.342 44 A HA 0.609 4.929 4.320 -0.000 0.000 0.323 44 A C -1.638 175.716 177.584 -0.382 0.000 1.125 44 A CA -0.536 51.346 52.037 -0.258 0.000 0.785 44 A CB 0.509 19.270 19.000 -0.398 0.000 1.221 44 A HN 0.546 nan 8.150 nan 0.000 0.463 45 Y N 1.872 122.073 120.300 -0.166 0.000 2.328 45 Y HA 0.454 5.004 4.550 -0.000 0.000 0.337 45 Y C 0.042 175.857 175.900 -0.142 0.000 0.966 45 Y CA -0.455 57.576 58.100 -0.116 0.000 1.136 45 Y CB 1.600 39.996 38.460 -0.107 0.000 1.170 45 Y HN 0.510 nan 8.280 nan 0.000 0.470 46 L N 5.241 126.465 121.223 0.002 0.000 2.290 46 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 46 L C -0.614 176.271 176.870 0.025 0.000 1.078 46 L CA -0.539 54.296 54.840 -0.009 0.000 0.815 46 L CB 0.612 42.665 42.059 -0.010 0.000 1.162 46 L HN 0.486 nan 8.230 nan 0.000 0.435 47 I N 3.223 123.770 120.570 -0.038 0.000 2.388 47 I HA 0.362 4.532 4.170 -0.000 0.000 0.281 47 I C -0.463 175.514 176.117 -0.233 0.000 1.046 47 I CA -0.152 61.040 61.300 -0.180 0.000 1.187 47 I CB 0.117 37.870 38.000 -0.411 0.000 1.351 47 I HN 0.582 nan 8.210 nan 0.000 0.472 48 D N 2.340 122.709 120.400 -0.051 0.000 10.737 48 D HA -0.124 4.516 4.640 -0.000 0.000 0.342 48 D C 0.073 176.437 176.300 0.107 0.000 3.138 48 D CA 0.725 54.745 54.000 0.032 0.000 2.684 48 D CB 0.272 41.062 40.800 -0.017 0.000 1.221 48 D HN 0.697 nan 8.370 nan 0.000 0.944 49 T N -1.919 112.674 114.554 0.064 0.000 2.950 49 T HA 0.821 5.171 4.350 -0.000 0.000 0.288 49 T C -2.703 171.985 174.700 -0.021 0.000 1.035 49 T CA -1.733 60.378 62.100 0.018 0.000 1.028 49 T CB 2.303 71.187 68.868 0.027 0.000 1.109 49 T HN 0.022 nan 8.240 nan 0.000 0.514 50 P HA 0.254 nan 4.420 nan 0.000 0.274 50 P C 0.360 177.621 177.300 -0.065 0.000 1.260 50 P CA -0.504 62.568 63.100 -0.047 0.000 0.793 50 P CB 0.231 31.924 31.700 -0.012 0.000 1.048 51 F N -1.472 118.509 119.950 0.050 0.000 2.234 51 F HA -0.061 4.465 4.527 -0.000 0.000 0.299 51 F C 1.715 177.533 175.800 0.030 0.000 1.087 51 F CA 1.274 59.302 58.000 0.047 0.000 1.340 51 F CB -0.823 38.207 39.000 0.050 0.000 1.031 51 F HN 0.234 nan 8.300 nan 0.000 0.500 52 T N -3.378 111.297 114.554 0.202 0.000 2.940 52 T HA 0.709 5.059 4.350 -0.000 0.000 0.288 52 T C 1.035 175.740 174.700 0.008 0.000 1.045 52 T CA -0.410 61.750 62.100 0.100 0.000 1.018 52 T CB 1.806 70.719 68.868 0.075 0.000 1.151 52 T HN -0.009 nan 8.240 nan 0.000 0.529 53 A N 0.804 123.620 122.820 -0.007 0.000 1.933 53 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 53 A C 2.268 179.632 177.584 -0.368 0.000 1.175 53 A CA 1.933 53.894 52.037 -0.126 0.000 0.628 53 A CB -0.943 18.069 19.000 0.021 0.000 0.814 53 A HN 0.988 nan 8.150 nan 0.000 0.444 54 K N -0.347 119.937 120.400 -0.194 0.000 1.991 54 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 54 K C 1.371 177.844 176.600 -0.211 0.000 1.049 54 K CA 2.022 58.196 56.287 -0.188 0.000 0.932 54 K CB -0.331 32.125 32.500 -0.074 0.000 0.717 54 K HN 0.329 nan 8.250 nan 0.000 0.441 55 D N -0.048 120.278 120.400 -0.122 0.000 2.144 55 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 55 D C 1.874 178.063 176.300 -0.186 0.000 0.978 55 D CA 1.394 55.338 54.000 -0.095 0.000 0.833 55 D CB -0.449 40.357 40.800 0.011 0.000 0.961 55 D HN 0.321 nan 8.370 nan 0.000 0.470 56 T N 0.779 115.187 114.554 -0.244 0.000 2.720 56 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 56 T C 1.801 176.188 174.700 -0.523 0.000 1.037 56 T CA 1.749 63.677 62.100 -0.287 0.000 1.144 56 T CB -0.199 68.558 68.868 -0.185 0.000 0.864 56 T HN 0.253 nan 8.240 nan 0.000 0.444 57 E N 1.748 121.361 120.200 -0.978 0.000 2.051 57 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 57 E C 1.990 178.366 176.600 -0.372 0.000 0.991 57 E CA 1.589 57.308 56.400 -1.136 0.000 0.799 57 E CB -0.263 28.788 29.700 -1.083 0.000 0.748 57 E HN 0.414 nan 8.360 nan 0.000 0.449 58 K N -0.176 120.082 120.400 -0.238 0.000 2.063 58 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 58 K C 2.221 178.830 176.600 0.016 0.000 1.048 58 K CA 1.396 57.646 56.287 -0.063 0.000 0.928 58 K CB -0.390 32.084 32.500 -0.044 0.000 0.713 58 K HN 0.176 nan 8.250 nan 0.000 0.442 59 L N 1.009 122.211 121.223 -0.035 0.000 2.017 59 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 59 L C 2.041 179.058 176.870 0.245 0.000 1.073 59 L CA 1.490 56.365 54.840 0.058 0.000 0.745 59 L CB -0.345 41.657 42.059 -0.094 0.000 0.894 59 L HN -0.088 nan 8.230 nan 0.000 0.432 60 V N -0.045 119.957 119.914 0.147 0.000 2.295 60 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 60 V C 2.729 178.992 176.094 0.281 0.000 1.049 60 V CA 2.250 64.704 62.300 0.258 0.000 1.024 60 V CB -1.256 30.767 31.823 0.334 0.000 0.648 60 V HN 0.777 nan 8.190 nan 0.000 0.447 61 T N -3.287 111.387 114.554 0.200 0.000 2.881 61 T HA -0.289 4.061 4.350 -0.000 0.000 0.270 61 T C 1.572 176.366 174.700 0.157 0.000 1.068 61 T CA 1.440 63.642 62.100 0.170 0.000 1.131 61 T CB -0.626 68.313 68.868 0.118 0.000 0.871 61 T HN 0.594 nan 8.240 nan 0.000 0.479 62 W N 1.120 122.406 121.300 -0.024 0.000 2.338 62 W HA 0.003 4.663 4.660 -0.000 0.000 0.304 62 W C 1.543 177.924 176.519 -0.229 0.000 1.212 62 W CA 1.010 58.249 57.345 -0.176 0.000 1.264 62 W CB -0.459 28.805 29.460 -0.326 0.000 1.142 62 W HN 0.245 nan 8.180 nan 0.000 0.512 63 F N -1.010 119.101 119.950 0.268 0.000 2.187 63 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 63 F C 2.264 178.159 175.800 0.158 0.000 1.091 63 F CA 1.396 59.526 58.000 0.215 0.000 1.308 63 F CB -1.202 37.917 39.000 0.197 0.000 1.030 63 F HN -0.364 nan 8.300 nan 0.000 0.487 64 V N 0.357 120.434 119.914 0.271 0.000 2.282 64 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 64 V C 1.971 178.083 176.094 0.030 0.000 1.057 64 V CA 2.093 64.483 62.300 0.149 0.000 1.032 64 V CB -0.684 31.218 31.823 0.133 0.000 0.645 64 V HN 0.353 nan 8.190 nan 0.000 0.447 65 E N -0.224 119.955 120.200 -0.035 0.000 2.463 65 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 65 E C 1.785 178.264 176.600 -0.201 0.000 1.045 65 E CA 0.523 56.850 56.400 -0.122 0.000 0.872 65 E CB -0.126 29.479 29.700 -0.159 0.000 0.797 65 E HN 0.579 nan 8.360 nan 0.000 0.538 66 R N -0.565 119.808 120.500 -0.212 0.000 2.507 66 R HA 0.142 4.481 4.340 -0.000 0.000 0.298 66 R C 0.826 176.866 176.300 -0.434 0.000 0.999 66 R CA 0.402 56.332 56.100 -0.284 0.000 1.082 66 R CB 0.974 31.108 30.300 -0.278 0.000 1.246 66 R HN 0.183 nan 8.270 nan 0.000 0.553 67 G N 0.309 108.916 108.800 -0.322 0.000 2.175 67 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 67 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 67 G C -0.413 174.248 174.900 -0.398 0.000 0.982 67 G CA -0.353 44.509 45.100 -0.397 0.000 0.641 67 G HN 0.258 nan 8.290 nan 0.000 0.527 68 Y N 1.755 122.080 120.300 0.042 0.000 2.330 68 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 68 Y C 0.778 176.704 175.900 0.043 0.000 1.036 68 Y CA -1.218 56.919 58.100 0.063 0.000 1.125 68 Y CB 1.185 39.726 38.460 0.135 0.000 1.194 68 Y HN 0.106 nan 8.280 nan 0.000 0.469 69 K N 3.489 123.983 120.400 0.158 0.000 2.205 69 K HA 0.349 4.668 4.320 -0.000 0.000 0.279 69 K C -0.633 175.982 176.600 0.025 0.000 1.027 69 K CA -0.431 55.900 56.287 0.074 0.000 0.932 69 K CB 1.360 33.878 32.500 0.030 0.000 1.032 69 K HN 0.503 nan 8.250 nan 0.000 0.466 70 I N 3.444 124.021 120.570 0.012 0.000 2.406 70 I HA 0.018 4.188 4.170 -0.000 0.000 0.293 70 I C 1.304 177.339 176.117 -0.136 0.000 1.101 70 I CA -0.081 61.183 61.300 -0.060 0.000 1.334 70 I CB 0.572 38.579 38.000 0.012 0.000 1.421 70 I HN 0.708 nan 8.210 nan 0.000 0.513 71 K N 4.986 125.191 120.400 -0.324 0.000 2.243 71 K HA 0.233 4.553 4.320 -0.000 0.000 0.201 71 K C 0.609 177.065 176.600 -0.239 0.000 1.051 71 K CA 0.690 56.754 56.287 -0.371 0.000 0.970 71 K CB 0.358 32.412 32.500 -0.743 0.000 0.755 71 K HN 0.875 nan 8.250 nan 0.000 0.465 72 G N -1.419 107.240 108.800 -0.236 0.000 2.316 72 G HA2 0.322 4.282 3.960 -0.000 0.000 0.296 72 G HA3 0.322 4.282 3.960 -0.000 0.000 0.296 72 G C -1.564 173.401 174.900 0.108 0.000 1.399 72 G CA -0.322 44.816 45.100 0.062 0.000 0.833 72 G HN 0.252 nan 8.290 nan 0.000 0.565 73 S N -1.445 114.399 115.700 0.239 0.000 2.599 73 S HA 0.831 5.301 4.470 -0.000 0.000 0.287 73 S C -1.235 173.548 174.600 0.305 0.000 1.105 73 S CA -0.801 57.521 58.200 0.204 0.000 0.899 73 S CB 2.219 65.511 63.200 0.154 0.000 1.100 73 S HN 1.811 nan 8.310 nan 0.000 0.482 74 I N 1.105 121.811 120.570 0.226 0.000 2.499 74 I HA 0.631 4.801 4.170 -0.000 0.000 0.288 74 I C -1.008 175.237 176.117 0.213 0.000 1.048 74 I CA -0.284 61.179 61.300 0.272 0.000 1.062 74 I CB 2.036 40.156 38.000 0.201 0.000 1.238 74 I HN 0.742 nan 8.210 nan 0.000 0.426 75 S N 4.178 120.022 115.700 0.240 0.000 2.437 75 S HA 0.279 4.749 4.470 -0.000 0.000 0.305 75 S C 1.045 175.800 174.600 0.259 0.000 1.109 75 S CA -0.046 58.273 58.200 0.197 0.000 1.099 75 S CB 1.390 64.674 63.200 0.140 0.000 1.004 75 S HN 0.773 nan 8.310 nan 0.000 0.475 76 S N 1.970 117.865 115.700 0.325 0.000 2.453 76 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 76 S C 0.583 175.427 174.600 0.407 0.000 1.005 76 S CA 0.597 59.028 58.200 0.385 0.000 0.949 76 S CB -0.382 63.110 63.200 0.487 0.000 0.774 76 S HN 0.927 nan 8.310 nan 0.000 0.510 77 H N -1.455 117.703 119.070 0.147 0.000 2.967 77 H HA 0.247 4.803 4.556 -0.000 0.000 0.318 77 H C 0.243 175.627 175.328 0.094 0.000 1.375 77 H CA -0.631 55.481 56.048 0.108 0.000 1.132 77 H CB -0.220 29.583 29.762 0.067 0.000 1.848 77 H HN 0.104 nan 8.280 nan 0.000 0.524 78 F N 0.516 120.339 119.950 -0.212 0.000 2.325 78 F HA 0.180 4.707 4.527 -0.000 0.000 0.299 78 F C 0.663 176.346 175.800 -0.195 0.000 1.090 78 F CA 0.216 58.098 58.000 -0.197 0.000 1.392 78 F CB -1.054 37.874 39.000 -0.118 0.000 1.053 78 F HN 0.503 nan 8.300 nan 0.000 0.521 79 H N 0.786 119.217 119.070 -1.065 0.000 3.016 79 H HA -0.019 4.537 4.556 -0.000 0.000 0.345 79 H C 1.517 176.608 175.328 -0.396 0.000 1.066 79 H CA 0.083 55.672 56.048 -0.766 0.000 1.390 79 H CB 0.766 30.191 29.762 -0.562 0.000 1.344 79 H HN 0.181 nan 8.280 nan 0.000 0.605 80 S N 2.656 118.339 115.700 -0.028 0.000 2.413 80 S HA -0.311 4.159 4.470 -0.000 0.000 0.237 80 S C 2.337 176.877 174.600 -0.100 0.000 1.044 80 S CA 1.195 59.412 58.200 0.029 0.000 1.024 80 S CB -0.273 63.032 63.200 0.175 0.000 0.829 80 S HN 0.794 nan 8.310 nan 0.000 0.475 81 A N 0.468 123.203 122.820 -0.142 0.000 2.084 81 A HA -0.095 4.225 4.320 -0.000 0.000 0.221 81 A C 2.176 179.539 177.584 -0.367 0.000 1.161 81 A CA 1.923 53.622 52.037 -0.563 0.000 0.653 81 A CB -0.355 18.625 19.000 -0.034 0.000 0.802 81 A HN 0.462 nan 8.150 nan 0.000 0.457 82 S N -2.454 113.133 115.700 -0.188 0.000 2.554 82 S HA 0.050 4.519 4.470 -0.000 0.000 0.227 82 S C 1.418 175.999 174.600 -0.031 0.000 1.050 82 S CA 0.694 58.859 58.200 -0.058 0.000 0.927 82 S CB 0.471 63.694 63.200 0.038 0.000 0.859 82 S HN 0.838 nan 8.310 nan 0.000 0.494 83 T N -1.406 113.115 114.554 -0.055 0.000 3.091 83 T HA 0.286 4.636 4.350 -0.000 0.000 0.277 83 T C 1.731 176.450 174.700 0.033 0.000 0.996 83 T CA 0.460 62.566 62.100 0.009 0.000 0.897 83 T CB 0.389 69.270 68.868 0.022 0.000 1.109 83 T HN 0.181 nan 8.240 nan 0.000 0.534 84 G N 1.814 110.621 108.800 0.012 0.000 2.475 84 G HA2 0.034 3.994 3.960 -0.000 0.000 0.220 84 G HA3 0.034 3.994 3.960 -0.000 0.000 0.220 84 G C 1.382 176.332 174.900 0.083 0.000 1.125 84 G CA 0.617 45.754 45.100 0.061 0.000 0.755 84 G HN 0.657 nan 8.290 nan 0.000 0.565 85 G N -0.082 108.763 108.800 0.076 0.000 3.088 85 G HA2 0.223 4.183 3.960 -0.000 0.000 0.217 85 G HA3 0.223 4.183 3.960 -0.000 0.000 0.217 85 G C 1.494 176.499 174.900 0.174 0.000 1.159 85 G CA -0.125 45.052 45.100 0.129 0.000 0.760 85 G HN 0.409 nan 8.290 nan 0.000 0.550 86 I N 0.658 121.301 120.570 0.123 0.000 2.151 86 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 86 I C 2.650 178.830 176.117 0.105 0.000 1.080 86 I CA 1.350 62.714 61.300 0.106 0.000 1.339 86 I CB -0.094 37.950 38.000 0.074 0.000 1.039 86 I HN 0.281 nan 8.210 nan 0.000 0.409 87 E N -0.219 120.050 120.200 0.115 0.000 2.058 87 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 87 E C 1.941 178.618 176.600 0.128 0.000 0.997 87 E CA 1.932 58.392 56.400 0.101 0.000 0.801 87 E CB -0.310 29.457 29.700 0.112 0.000 0.746 87 E HN 0.583 nan 8.360 nan 0.000 0.450 88 W N 1.624 122.937 121.300 0.021 0.000 2.379 88 W HA -0.109 4.551 4.660 -0.000 0.000 0.307 88 W C 1.922 178.451 176.519 0.017 0.000 1.200 88 W CA 1.158 58.516 57.345 0.021 0.000 1.297 88 W CB -0.269 29.206 29.460 0.025 0.000 1.140 88 W HN -0.059 nan 8.180 nan 0.000 0.507 89 L N 0.495 121.849 121.223 0.217 0.000 1.989 89 L HA -0.292 4.048 4.340 -0.000 0.000 0.211 89 L C 2.259 179.063 176.870 -0.110 0.000 1.071 89 L CA 2.078 56.944 54.840 0.045 0.000 0.749 89 L CB -1.313 40.840 42.059 0.157 0.000 0.890 89 L HN 0.102 nan 8.230 nan 0.000 0.431 90 N N -0.310 118.360 118.700 -0.050 0.000 2.091 90 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 90 N C 1.923 177.355 175.510 -0.129 0.000 1.021 90 N CA 1.696 54.703 53.050 -0.072 0.000 0.862 90 N CB -0.146 38.319 38.487 -0.037 0.000 1.018 90 N HN 0.381 nan 8.380 nan 0.000 0.429 91 S N 0.675 116.269 115.700 -0.177 0.000 2.474 91 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 91 S C 1.475 175.891 174.600 -0.306 0.000 0.997 91 S CA 0.559 58.630 58.200 -0.216 0.000 0.949 91 S CB 0.060 63.131 63.200 -0.216 0.000 0.766 91 S HN 0.247 nan 8.310 nan 0.000 0.517 92 R N 0.653 120.902 120.500 -0.418 0.000 2.427 92 R HA 0.304 4.644 4.340 -0.000 0.000 0.262 92 R C -0.031 176.134 176.300 -0.225 0.000 0.943 92 R CA 0.409 56.268 56.100 -0.402 0.000 1.081 92 R CB 0.004 29.903 30.300 -0.668 0.000 1.166 92 R HN 0.399 nan 8.270 nan 0.000 0.534 93 S N 1.015 116.614 115.700 -0.168 0.000 3.682 93 S HA -0.153 4.317 4.470 -0.000 0.000 0.354 93 S C 0.054 174.604 174.600 -0.084 0.000 1.034 93 S CA 0.547 58.684 58.200 -0.105 0.000 1.084 93 S CB -1.302 61.847 63.200 -0.084 0.000 0.903 93 S HN 0.351 nan 8.310 nan 0.000 0.470 94 I N 1.738 122.255 120.570 -0.089 0.000 2.312 94 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 94 I C -2.142 173.970 176.117 -0.007 0.000 1.008 94 I CA -2.509 58.767 61.300 -0.040 0.000 1.226 94 I CB 1.289 39.273 38.000 -0.027 0.000 1.371 94 I HN -0.082 nan 8.210 nan 0.000 0.468 95 P HA -0.018 nan 4.420 nan 0.000 0.262 95 P C -0.611 176.735 177.300 0.078 0.000 1.182 95 P CA 0.175 63.285 63.100 0.017 0.000 0.761 95 P CB 0.259 32.033 31.700 0.123 0.000 0.795 96 T N 0.894 115.426 114.554 -0.036 0.000 2.863 96 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 96 T C -1.040 173.626 174.700 -0.057 0.000 1.009 96 T CA -0.685 61.461 62.100 0.076 0.000 0.989 96 T CB 0.784 69.677 68.868 0.043 0.000 1.004 96 T HN 0.099 nan 8.240 nan 0.000 0.455 97 Y N 0.511 120.903 120.300 0.154 0.000 2.446 97 Y HA 0.796 5.345 4.550 -0.000 0.000 0.345 97 Y C 0.226 176.243 175.900 0.194 0.000 0.984 97 Y CA -0.984 57.245 58.100 0.216 0.000 1.058 97 Y CB 2.325 41.011 38.460 0.378 0.000 1.220 97 Y HN 1.211 nan 8.280 nan 0.000 0.455 98 A N 0.801 123.739 122.820 0.197 0.000 2.604 98 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 98 A C -0.576 176.596 177.584 -0.686 0.000 1.067 98 A CA -0.628 51.385 52.037 -0.039 0.000 0.683 98 A CB 0.882 19.858 19.000 -0.040 0.000 1.281 98 A HN 0.818 nan 8.150 nan 0.000 0.407 99 S N 0.162 115.277 115.700 -0.975 0.000 2.596 99 S HA 0.212 4.682 4.470 -0.000 0.000 0.260 99 S C 0.649 174.845 174.600 -0.674 0.000 1.336 99 S CA 0.575 57.965 58.200 -1.351 0.000 0.993 99 S CB 0.447 63.184 63.200 -0.772 0.000 0.923 99 S HN 0.695 nan 8.310 nan 0.000 0.567 100 E N 0.358 120.230 120.200 -0.547 0.000 2.077 100 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 100 E C 1.897 178.329 176.600 -0.280 0.000 0.989 100 E CA 1.231 57.429 56.400 -0.337 0.000 0.800 100 E CB -0.403 29.143 29.700 -0.256 0.000 0.746 100 E HN 0.590 nan 8.360 nan 0.000 0.452 101 L N 0.688 121.729 121.223 -0.305 0.000 2.012 101 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 101 L C 2.610 179.343 176.870 -0.229 0.000 1.073 101 L CA 1.471 56.157 54.840 -0.257 0.000 0.748 101 L CB -1.006 40.878 42.059 -0.292 0.000 0.891 101 L HN 0.196 nan 8.230 nan 0.000 0.431 102 T N -0.624 113.802 114.554 -0.213 0.000 2.652 102 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 102 T C 1.687 176.310 174.700 -0.127 0.000 1.039 102 T CA 1.759 63.789 62.100 -0.118 0.000 1.153 102 T CB -0.440 68.393 68.868 -0.059 0.000 0.863 102 T HN 0.379 nan 8.240 nan 0.000 0.428 103 N N 0.239 118.845 118.700 -0.158 0.000 2.205 103 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 103 N C 2.056 177.484 175.510 -0.135 0.000 1.015 103 N CA 0.632 53.605 53.050 -0.129 0.000 0.862 103 N CB 0.020 38.418 38.487 -0.148 0.000 0.986 103 N HN 0.315 nan 8.380 nan 0.000 0.429 104 E N 1.469 121.567 120.200 -0.169 0.000 2.072 104 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 104 E C 2.074 178.549 176.600 -0.207 0.000 0.982 104 E CA 0.667 56.966 56.400 -0.167 0.000 0.803 104 E CB -0.058 29.540 29.700 -0.169 0.000 0.755 104 E HN 0.369 nan 8.360 nan 0.000 0.453 105 L N 0.476 121.514 121.223 -0.309 0.000 2.046 105 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 105 L C 2.763 179.435 176.870 -0.330 0.000 1.077 105 L CA 0.742 55.266 54.840 -0.526 0.000 0.747 105 L CB -0.408 40.984 42.059 -1.112 0.000 0.896 105 L HN 0.151 nan 8.230 nan 0.000 0.432 106 L N -0.155 120.981 121.223 -0.146 0.000 1.970 106 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 106 L C 2.744 179.602 176.870 -0.019 0.000 1.071 106 L CA 1.576 56.422 54.840 0.010 0.000 0.751 106 L CB -0.557 41.521 42.059 0.032 0.000 0.889 106 L HN 0.247 nan 8.230 nan 0.000 0.432 107 K N 0.642 121.010 120.400 -0.053 0.000 2.044 107 K HA -0.299 4.021 4.320 -0.000 0.000 0.210 107 K C 2.228 178.800 176.600 -0.046 0.000 1.049 107 K CA 2.071 58.330 56.287 -0.047 0.000 0.927 107 K CB -0.073 32.390 32.500 -0.062 0.000 0.713 107 K HN 0.073 nan 8.250 nan 0.000 0.443 108 K N 0.423 120.778 120.400 -0.076 0.000 2.147 108 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 108 K C 1.070 177.647 176.600 -0.038 0.000 1.049 108 K CA 1.993 58.238 56.287 -0.071 0.000 0.936 108 K CB -0.003 32.427 32.500 -0.117 0.000 0.722 108 K HN 0.129 nan 8.250 nan 0.000 0.446 109 D N -0.992 119.395 120.400 -0.021 0.000 2.328 109 D HA 0.101 4.740 4.640 -0.000 0.000 0.226 109 D C 0.232 176.561 176.300 0.050 0.000 1.066 109 D CA 0.806 54.834 54.000 0.046 0.000 0.861 109 D CB 0.323 41.206 40.800 0.137 0.000 0.912 109 D HN 0.435 nan 8.370 nan 0.000 0.521 110 G N 1.159 109.974 108.800 0.024 0.000 2.221 110 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 110 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 110 G C 0.080 175.003 174.900 0.038 0.000 1.041 110 G CA 0.149 45.264 45.100 0.025 0.000 0.807 110 G HN 0.147 nan 8.290 nan 0.000 0.502 111 K N -0.490 119.936 120.400 0.044 0.000 2.221 111 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 111 K C 0.551 177.173 176.600 0.036 0.000 0.968 111 K CA -0.974 55.347 56.287 0.056 0.000 0.846 111 K CB 2.015 34.569 32.500 0.091 0.000 1.141 111 K HN 0.066 nan 8.250 nan 0.000 0.434 112 V N 2.686 122.623 119.914 0.038 0.000 2.637 112 V HA 0.007 4.127 4.120 -0.000 0.000 0.296 112 V C 0.513 176.617 176.094 0.017 0.000 1.046 112 V CA -0.142 62.172 62.300 0.023 0.000 1.066 112 V CB 0.596 32.437 31.823 0.029 0.000 0.968 112 V HN 0.588 nan 8.190 nan 0.000 0.483 113 Q N 2.533 122.330 119.800 -0.005 0.000 2.212 113 Q HA 0.693 5.033 4.340 -0.000 0.000 0.238 113 Q C 0.130 176.115 176.000 -0.026 0.000 0.955 113 Q CA -0.626 55.165 55.803 -0.020 0.000 0.906 113 Q CB 1.060 29.771 28.738 -0.046 0.000 1.215 113 Q HN 0.888 nan 8.270 nan 0.000 0.478 114 A N 0.596 123.395 122.820 -0.034 0.000 2.466 114 A HA 0.084 4.404 4.320 -0.000 0.000 0.238 114 A C 1.100 178.631 177.584 -0.089 0.000 1.074 114 A CA 0.308 52.320 52.037 -0.043 0.000 0.774 114 A CB 0.002 18.983 19.000 -0.032 0.000 1.015 114 A HN 0.902 nan 8.150 nan 0.000 0.498 115 T N -0.315 114.168 114.554 -0.119 0.000 2.985 115 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 115 T C 0.548 175.137 174.700 -0.185 0.000 1.076 115 T CA 0.908 62.926 62.100 -0.136 0.000 1.135 115 T CB -0.261 68.531 68.868 -0.127 0.000 0.890 115 T HN 0.568 nan 8.240 nan 0.000 0.480 116 N N 1.343 119.864 118.700 -0.298 0.000 2.342 116 N HA 0.523 5.263 4.740 -0.000 0.000 0.293 116 N C -1.375 174.035 175.510 -0.166 0.000 1.026 116 N CA -0.254 52.603 53.050 -0.322 0.000 0.857 116 N CB 2.198 40.190 38.487 -0.826 0.000 1.256 116 N HN 0.193 nan 8.380 nan 0.000 0.484 117 S N 1.139 116.773 115.700 -0.110 0.000 2.677 117 S HA 0.888 5.357 4.470 -0.000 0.000 0.304 117 S C -1.404 173.087 174.600 -0.181 0.000 1.108 117 S CA -0.567 57.503 58.200 -0.216 0.000 0.944 117 S CB 0.675 63.734 63.200 -0.234 0.000 1.127 117 S HN 0.445 nan 8.310 nan 0.000 0.511 118 F N -0.359 119.442 119.950 -0.247 0.000 2.719 118 F HA 0.794 5.321 4.527 -0.000 0.000 0.309 118 F C -0.613 175.021 175.800 -0.277 0.000 1.138 118 F CA -0.820 56.938 58.000 -0.404 0.000 0.943 118 F CB 0.781 39.151 39.000 -1.051 0.000 1.304 118 F HN 0.600 nan 8.300 nan 0.000 0.445 119 S N 0.174 115.883 115.700 0.015 0.000 2.720 119 S HA 1.000 5.469 4.470 -0.000 0.000 0.287 119 S C -0.310 174.347 174.600 0.093 0.000 1.168 119 S CA -0.506 57.688 58.200 -0.010 0.000 0.832 119 S CB 1.114 64.270 63.200 -0.074 0.000 1.166 119 S HN 2.837 nan 8.310 nan 0.000 0.493 120 G N -0.678 108.149 108.800 0.045 0.000 2.663 120 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 120 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 120 G C 0.232 175.189 174.900 0.094 0.000 1.288 120 G CA -0.344 44.805 45.100 0.081 0.000 0.836 120 G HN 1.449 nan 8.290 nan 0.000 0.584 121 V N 0.949 120.912 119.914 0.081 0.000 2.295 121 V HA 0.006 4.126 4.120 -0.000 0.000 0.246 121 V C 1.483 177.590 176.094 0.022 0.000 1.049 121 V CA 2.448 64.754 62.300 0.011 0.000 1.024 121 V CB -0.752 31.084 31.823 0.022 0.000 0.648 121 V HN 1.095 nan 8.190 nan 0.000 0.447 122 N N -1.194 117.577 118.700 0.117 0.000 2.321 122 N HA 0.339 5.079 4.740 -0.000 0.000 0.290 122 N C -1.474 174.100 175.510 0.106 0.000 1.212 122 N CA -0.599 52.517 53.050 0.110 0.000 0.767 122 N CB 2.689 41.237 38.487 0.102 0.000 1.494 122 N HN 0.253 nan 8.380 nan 0.000 0.479 123 Y N -0.245 119.924 120.300 -0.218 0.000 2.399 123 Y HA 0.415 4.965 4.550 -0.000 0.000 0.327 123 Y C -1.909 173.801 175.900 -0.317 0.000 1.111 123 Y CA -1.054 56.909 58.100 -0.228 0.000 1.047 123 Y CB 1.370 39.580 38.460 -0.415 0.000 1.259 123 Y HN 0.617 nan 8.280 nan 0.000 0.434 124 W N 8.556 129.419 121.300 -0.727 0.000 2.367 124 W HA 0.268 4.927 4.660 -0.000 0.000 0.329 124 W C 0.736 176.668 176.519 -0.980 0.000 1.066 124 W CA -0.601 56.361 57.345 -0.639 0.000 1.435 124 W CB 1.233 30.482 29.460 -0.353 0.000 1.296 124 W HN 0.658 nan 8.180 nan 0.000 0.401 125 L N 4.327 125.178 121.223 -0.621 0.000 2.083 125 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 125 L C 0.398 177.049 176.870 -0.366 0.000 1.083 125 L CA 1.777 56.291 54.840 -0.543 0.000 0.752 125 L CB -0.052 41.760 42.059 -0.412 0.000 0.899 125 L HN 0.091 nan 8.230 nan 0.000 0.433 126 V N 0.299 120.060 119.914 -0.255 0.000 2.509 126 V HA 0.223 4.343 4.120 -0.000 0.000 0.289 126 V C 0.784 176.819 176.094 -0.098 0.000 1.026 126 V CA -0.744 61.415 62.300 -0.235 0.000 0.872 126 V CB 1.333 32.894 31.823 -0.436 0.000 1.017 126 V HN 0.280 nan 8.190 nan 0.000 0.436 127 K N 4.703 125.004 120.400 -0.165 0.000 2.200 127 K HA -0.300 4.020 4.320 -0.000 0.000 0.206 127 K C 0.904 177.050 176.600 -0.756 0.000 0.782 127 K CA 2.955 59.025 56.287 -0.361 0.000 1.047 127 K CB -0.352 31.975 32.500 -0.289 0.000 0.989 127 K HN 0.691 nan 8.250 nan 0.000 0.595 128 N N -0.214 118.171 118.700 -0.526 0.000 2.338 128 N HA 0.138 4.878 4.740 -0.000 0.000 0.251 128 N C 0.078 175.496 175.510 -0.153 0.000 1.199 128 N CA 0.047 52.746 53.050 -0.586 0.000 0.879 128 N CB 0.804 39.062 38.487 -0.381 0.000 1.159 128 N HN 0.336 nan 8.380 nan 0.000 0.514 129 K N -0.166 120.235 120.400 0.000 0.000 2.493 129 K HA 0.366 4.685 4.320 -0.000 0.000 0.201 129 K C 0.043 176.625 176.600 -0.030 0.000 1.355 129 K CA 0.462 56.733 56.287 -0.026 0.000 0.953 129 K CB 1.664 34.086 32.500 -0.129 0.000 1.316 129 K HN -0.032 nan 8.250 nan 0.000 0.522 130 I N 2.134 122.714 120.570 0.017 0.000 2.503 130 I HA 0.189 4.359 4.170 -0.000 0.000 0.282 130 I C -1.076 174.974 176.117 -0.111 0.000 1.059 130 I CA -0.530 60.698 61.300 -0.121 0.000 1.081 130 I CB 2.129 39.956 38.000 -0.288 0.000 1.210 130 I HN 0.036 nan 8.210 nan 0.000 0.450 131 E N 6.034 126.057 120.200 -0.295 0.000 2.195 131 E HA 0.633 4.983 4.350 -0.000 0.000 0.271 131 E C -1.518 174.897 176.600 -0.308 0.000 0.923 131 E CA -0.683 55.322 56.400 -0.659 0.000 0.790 131 E CB 2.184 31.183 29.700 -1.169 0.000 1.155 131 E HN 0.324 nan 8.360 nan 0.000 0.402 132 V N 4.863 124.604 119.914 -0.288 0.000 2.435 132 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 132 V C -0.689 175.444 176.094 0.064 0.000 1.030 132 V CA -0.678 61.574 62.300 -0.080 0.000 0.881 132 V CB 0.928 32.649 31.823 -0.169 0.000 0.983 132 V HN 0.584 nan 8.190 nan 0.000 0.445 133 F N 5.118 125.080 119.950 0.020 0.000 2.507 133 F HA 0.586 5.113 4.527 -0.000 0.000 0.325 133 F C -1.102 174.779 175.800 0.134 0.000 1.116 133 F CA -1.159 56.885 58.000 0.075 0.000 0.930 133 F CB 1.616 40.715 39.000 0.166 0.000 1.146 133 F HN 0.524 nan 8.300 nan 0.000 0.447 134 Y N 9.197 129.056 120.300 -0.735 0.000 2.491 134 Y HA 0.450 5.000 4.550 -0.000 0.000 0.334 134 Y C -1.960 173.372 175.900 -0.948 0.000 0.969 134 Y CA -3.084 54.651 58.100 -0.609 0.000 1.241 134 Y CB 1.034 39.309 38.460 -0.308 0.000 1.105 134 Y HN 0.442 nan 8.280 nan 0.000 0.503 135 P HA 0.204 nan 4.420 nan 0.000 0.236 135 P C 0.237 177.074 177.300 -0.771 0.000 1.177 135 P CA 1.329 63.983 63.100 -0.745 0.000 0.773 135 P CB 0.570 31.946 31.700 -0.539 0.000 0.878 136 G N 0.186 108.157 108.800 -1.381 0.000 2.479 136 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 136 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 136 G C -3.328 171.288 174.900 -0.473 0.000 1.295 136 G CA -1.001 43.434 45.100 -1.109 0.000 0.922 136 G HN -0.098 nan 8.290 nan 0.000 0.582 137 P HA 0.419 nan 4.420 nan 0.000 0.266 137 P C 0.864 178.085 177.300 -0.132 0.000 1.195 137 P CA 1.274 64.336 63.100 -0.064 0.000 0.768 137 P CB 1.135 32.820 31.700 -0.025 0.000 0.838 138 G N 0.905 109.479 108.800 -0.377 0.000 3.504 138 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.157 138 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.157 138 G C 0.873 174.797 174.900 -1.627 0.000 1.245 138 G CA 0.240 44.541 45.100 -1.331 0.000 1.410 138 G HN 0.520 nan 8.290 nan 0.000 0.731 139 H N 1.470 119.512 119.070 -1.713 0.000 2.319 139 H HA 0.109 4.665 4.556 -0.000 0.000 0.299 139 H C 1.209 176.329 175.328 -0.347 0.000 1.092 139 H CA 2.609 58.096 56.048 -0.934 0.000 1.302 139 H CB -0.232 29.283 29.762 -0.411 0.000 1.373 139 H HN 0.577 nan 8.280 nan 0.000 0.497 140 T N -4.819 109.509 114.554 -0.376 0.000 2.865 140 T HA 0.311 4.661 4.350 -0.000 0.000 0.294 140 T C -2.113 172.553 174.700 -0.056 0.000 1.119 140 T CA -1.761 60.221 62.100 -0.197 0.000 1.007 140 T CB 2.071 70.870 68.868 -0.117 0.000 1.225 140 T HN -0.181 nan 8.240 nan 0.000 0.515 141 P HA -0.078 nan 4.420 nan 0.000 0.216 141 P C 0.954 178.322 177.300 0.114 0.000 1.150 141 P CA 1.207 64.325 63.100 0.029 0.000 0.837 141 P CB 0.015 31.704 31.700 -0.018 0.000 0.786 142 D N -1.620 118.838 120.400 0.097 0.000 2.349 142 D HA -0.049 4.591 4.640 -0.000 0.000 0.214 142 D C 0.119 176.530 176.300 0.186 0.000 1.063 142 D CA -0.211 53.835 54.000 0.077 0.000 0.847 142 D CB -1.499 39.304 40.800 0.005 0.000 0.933 142 D HN 0.324 nan 8.370 nan 0.000 0.513 143 N N 0.966 119.807 118.700 0.234 0.000 2.356 143 N HA 0.110 4.850 4.740 -0.000 0.000 0.252 143 N C 0.264 175.922 175.510 0.247 0.000 1.241 143 N CA -0.305 52.883 53.050 0.230 0.000 0.861 143 N CB 1.257 39.854 38.487 0.184 0.000 1.075 143 N HN 0.048 nan 8.380 nan 0.000 0.461 144 V N -0.985 119.054 119.914 0.208 0.000 3.074 144 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 144 V C 0.184 176.359 176.094 0.135 0.000 1.117 144 V CA -1.016 61.394 62.300 0.184 0.000 1.014 144 V CB 1.266 33.242 31.823 0.255 0.000 1.057 144 V HN 0.649 nan 8.190 nan 0.000 0.438 145 V N -0.343 119.642 119.914 0.119 0.000 3.103 145 V HA 0.967 5.087 4.120 -0.000 0.000 0.318 145 V C -0.600 175.588 176.094 0.157 0.000 1.114 145 V CA -0.794 61.571 62.300 0.109 0.000 1.020 145 V CB 1.864 33.700 31.823 0.022 0.000 1.085 145 V HN 0.995 nan 8.190 nan 0.000 0.446 146 V N 2.215 122.226 119.914 0.161 0.000 2.577 146 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 146 V C -0.935 175.199 176.094 0.066 0.000 1.042 146 V CA -0.336 62.029 62.300 0.109 0.000 0.872 146 V CB 1.754 33.657 31.823 0.133 0.000 0.998 146 V HN 1.084 nan 8.190 nan 0.000 0.423 147 W N 6.757 127.900 121.300 -0.261 0.000 2.529 147 W HA 0.697 5.357 4.660 -0.000 0.000 0.321 147 W C -1.894 174.509 176.519 -0.192 0.000 1.047 147 W CA -0.999 56.131 57.345 -0.358 0.000 1.216 147 W CB 1.787 30.891 29.460 -0.593 0.000 1.357 147 W HN 0.470 nan 8.180 nan 0.000 0.489 148 L N 9.420 130.172 121.223 -0.786 0.000 2.335 148 L HA 0.252 4.592 4.340 -0.000 0.000 0.268 148 L C -1.055 175.119 176.870 -1.159 0.000 1.037 148 L CA -1.835 52.585 54.840 -0.699 0.000 0.895 148 L CB 1.334 43.147 42.059 -0.409 0.000 1.266 148 L HN 0.262 nan 8.230 nan 0.000 0.439 149 P HA -0.231 nan 4.420 nan 0.000 0.216 149 P C 0.926 178.008 177.300 -0.364 0.000 1.154 149 P CA 1.550 64.244 63.100 -0.677 0.000 0.865 149 P CB 0.573 32.259 31.700 -0.024 0.000 0.789 150 E N -0.353 119.690 120.200 -0.262 0.000 2.038 150 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 150 E C 2.151 178.656 176.600 -0.159 0.000 1.000 150 E CA 0.994 57.301 56.400 -0.155 0.000 0.803 150 E CB -0.190 29.438 29.700 -0.120 0.000 0.750 150 E HN 0.173 nan 8.360 nan 0.000 0.448 151 R N 0.469 120.838 120.500 -0.218 0.000 2.310 151 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 151 R C 0.218 176.399 176.300 -0.199 0.000 0.933 151 R CA 0.115 56.112 56.100 -0.172 0.000 1.054 151 R CB 0.002 30.207 30.300 -0.159 0.000 0.985 151 R HN 0.143 nan 8.270 nan 0.000 0.489 152 K N 0.824 121.006 120.400 -0.363 0.000 3.096 152 K HA -0.157 4.163 4.320 -0.000 0.000 0.266 152 K C -0.578 175.862 176.600 -0.266 0.000 1.043 152 K CA 0.556 56.617 56.287 -0.375 0.000 0.758 152 K CB -1.582 30.959 32.500 0.068 0.000 1.260 152 K HN 0.225 nan 8.250 nan 0.000 0.481 153 I N 1.176 121.472 120.570 -0.457 0.000 2.377 153 I HA 0.273 4.442 4.170 -0.000 0.000 0.293 153 I C -0.161 175.909 176.117 -0.078 0.000 0.987 153 I CA -1.147 60.054 61.300 -0.165 0.000 1.185 153 I CB 1.257 39.173 38.000 -0.141 0.000 1.341 153 I HN -0.004 nan 8.210 nan 0.000 0.455 154 L N 7.502 128.809 121.223 0.141 0.000 2.298 154 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 154 L C -1.004 175.918 176.870 0.087 0.000 1.013 154 L CA -0.250 54.682 54.840 0.154 0.000 0.824 154 L CB 1.019 43.137 42.059 0.098 0.000 1.221 154 L HN 0.393 nan 8.230 nan 0.000 0.418 155 F N 4.543 124.469 119.950 -0.040 0.000 2.413 155 F HA 0.532 5.059 4.527 -0.000 0.000 0.359 155 F C 1.085 176.877 175.800 -0.015 0.000 1.122 155 F CA -0.174 57.804 58.000 -0.037 0.000 1.160 155 F CB 1.315 40.288 39.000 -0.045 0.000 1.146 155 F HN 0.589 nan 8.300 nan 0.000 0.514 156 G N 3.829 112.231 108.800 -0.662 0.000 2.838 156 G HA2 0.354 4.314 3.960 -0.000 0.000 0.210 156 G HA3 0.354 4.314 3.960 -0.000 0.000 0.210 156 G C 0.820 175.326 174.900 -0.657 0.000 1.153 156 G CA 0.246 45.058 45.100 -0.480 0.000 0.778 156 G HN 1.266 nan 8.290 nan 0.000 0.539 160 I N 5.094 125.734 120.570 0.116 0.000 2.347 160 I HA 0.229 4.399 4.170 -0.000 0.000 0.294 160 I C -0.423 175.625 176.117 -0.116 0.000 1.090 160 I CA 0.223 61.525 61.300 0.002 0.000 1.314 160 I CB 0.317 38.289 38.000 -0.047 0.000 1.423 160 I HN 0.097 nan 8.210 nan 0.000 0.503 161 K N 9.085 129.383 120.400 -0.170 0.000 2.606 161 K HA 0.304 4.624 4.320 -0.000 0.000 0.196 161 K C -1.878 174.535 176.600 -0.311 0.000 1.048 161 K CA -1.394 54.761 56.287 -0.220 0.000 1.017 161 K CB 1.597 33.977 32.500 -0.200 0.000 1.413 161 K HN 0.285 nan 8.250 nan 0.000 0.568 162 P HA -0.075 nan 4.420 nan 0.000 0.233 162 P C 0.251 177.334 177.300 -0.362 0.000 1.167 162 P CA 0.882 63.688 63.100 -0.490 0.000 0.770 162 P CB 0.122 31.412 31.700 -0.683 0.000 0.837 163 Y N -0.962 119.283 120.300 -0.092 0.000 2.588 163 Y HA 0.543 5.093 4.550 -0.000 0.000 0.247 163 Y C 1.033 176.871 175.900 -0.103 0.000 1.157 163 Y CA -0.501 57.545 58.100 -0.090 0.000 1.215 163 Y CB 1.165 39.578 38.460 -0.078 0.000 1.245 163 Y HN -0.051 nan 8.280 nan 0.000 0.534 164 G N 0.026 108.812 108.800 -0.023 0.000 2.318 164 G HA2 0.032 3.992 3.960 -0.000 0.000 0.302 164 G HA3 0.032 3.992 3.960 -0.000 0.000 0.302 164 G C -0.300 174.534 174.900 -0.110 0.000 1.633 164 G CA -0.932 44.128 45.100 -0.067 0.000 0.965 164 G HN 0.096 nan 8.290 nan 0.000 0.698 165 L N 1.539 122.669 121.223 -0.154 0.000 2.376 165 L HA 0.277 4.617 4.340 -0.000 0.000 0.219 165 L C 2.251 179.173 176.870 0.087 0.000 1.133 165 L CA 1.335 56.086 54.840 -0.149 0.000 0.816 165 L CB -0.927 40.984 42.059 -0.247 0.000 0.933 165 L HN 1.669 nan 8.230 nan 0.000 0.449 166 G N 0.939 109.777 108.800 0.063 0.000 2.527 166 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.268 166 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.268 166 G C -0.025 174.971 174.900 0.161 0.000 1.175 166 G CA 0.203 45.367 45.100 0.107 0.000 0.962 166 G HN 0.435 nan 8.290 nan 0.000 0.560 167 N N 1.146 119.970 118.700 0.207 0.000 2.431 167 N HA 0.376 5.116 4.740 -0.000 0.000 0.265 167 N C 1.265 176.927 175.510 0.253 0.000 1.184 167 N CA 0.204 53.375 53.050 0.202 0.000 0.943 167 N CB 0.262 38.862 38.487 0.188 0.000 1.080 167 N HN 0.534 nan 8.380 nan 0.000 0.477 168 L N 2.706 124.042 121.223 0.189 0.000 2.611 168 L HA 0.252 4.592 4.340 -0.000 0.000 0.229 168 L C 2.095 179.043 176.870 0.130 0.000 1.137 168 L CA -0.056 54.897 54.840 0.187 0.000 0.901 168 L CB -0.241 41.915 42.059 0.162 0.000 1.098 168 L HN 0.732 nan 8.230 nan 0.000 0.456 169 G N 0.330 109.201 108.800 0.117 0.000 2.513 169 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 169 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 169 G C 0.968 175.932 174.900 0.106 0.000 1.160 169 G CA 1.024 46.183 45.100 0.099 0.000 0.767 169 G HN 0.338 nan 8.290 nan 0.000 0.571 170 D N 0.318 120.784 120.400 0.110 0.000 2.462 170 D HA 0.424 5.064 4.640 -0.000 0.000 0.221 170 D C 1.059 177.363 176.300 0.007 0.000 1.173 170 D CA 0.086 54.152 54.000 0.110 0.000 0.831 170 D CB 0.722 41.674 40.800 0.253 0.000 1.001 170 D HN 0.336 nan 8.370 nan 0.000 0.499 171 A N 1.069 123.892 122.820 0.006 0.000 2.313 171 A HA 0.336 4.656 4.320 -0.000 0.000 0.261 171 A C 0.397 177.981 177.584 0.000 0.000 1.090 171 A CA -0.339 51.673 52.037 -0.041 0.000 0.807 171 A CB 0.560 19.618 19.000 0.097 0.000 1.055 171 A HN 0.033 nan 8.150 nan 0.000 0.492 172 N N 1.161 119.840 118.700 -0.034 0.000 2.776 172 N HA 0.152 4.892 4.740 -0.000 0.000 0.245 172 N C 0.198 175.778 175.510 0.118 0.000 1.121 172 N CA -0.499 52.566 53.050 0.025 0.000 0.852 172 N CB 0.616 39.095 38.487 -0.013 0.000 1.142 172 N HN 0.494 nan 8.380 nan 0.000 0.514 173 I N 2.625 123.297 120.570 0.169 0.000 2.208 173 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 173 I C 2.103 178.321 176.117 0.168 0.000 1.097 173 I CA 1.700 63.132 61.300 0.221 0.000 1.363 173 I CB 0.187 38.277 38.000 0.150 0.000 1.051 173 I HN 0.522 nan 8.210 nan 0.000 0.413 174 E N 0.832 121.098 120.200 0.110 0.000 2.204 174 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 174 E C 2.007 178.664 176.600 0.095 0.000 0.989 174 E CA 1.322 57.773 56.400 0.085 0.000 0.824 174 E CB -0.790 28.944 29.700 0.056 0.000 0.756 174 E HN 0.565 nan 8.360 nan 0.000 0.477 175 A N 0.744 123.625 122.820 0.103 0.000 2.044 175 A HA 0.004 4.323 4.320 -0.000 0.000 0.213 175 A C 1.812 179.497 177.584 0.169 0.000 1.169 175 A CA 0.233 52.326 52.037 0.093 0.000 0.724 175 A CB -0.853 18.172 19.000 0.043 0.000 0.840 175 A HN 0.293 nan 8.150 nan 0.000 0.463 176 W N 1.743 123.054 121.300 0.020 0.000 2.302 176 W HA -0.154 4.506 4.660 -0.000 0.000 0.320 176 W C -1.213 175.313 176.519 0.012 0.000 1.241 176 W CA 2.450 59.794 57.345 -0.001 0.000 1.264 176 W CB -1.779 27.632 29.460 -0.082 0.000 1.154 176 W HN 0.251 nan 8.180 nan 0.000 0.483 177 P HA -0.224 nan 4.420 nan 0.000 0.214 177 P C 1.782 179.170 177.300 0.146 0.000 1.163 177 P CA 2.815 65.993 63.100 0.130 0.000 0.889 177 P CB -0.347 31.394 31.700 0.067 0.000 0.790 178 K N -0.316 120.161 120.400 0.130 0.000 2.063 178 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 178 K C 2.064 178.737 176.600 0.122 0.000 1.048 178 K CA 1.868 58.212 56.287 0.094 0.000 0.928 178 K CB -0.412 32.125 32.500 0.061 0.000 0.713 178 K HN 0.024 nan 8.250 nan 0.000 0.442 179 S N 0.580 116.393 115.700 0.188 0.000 2.368 179 S HA -0.121 4.348 4.470 -0.000 0.000 0.225 179 S C 2.041 176.857 174.600 0.360 0.000 1.030 179 S CA 1.198 59.521 58.200 0.205 0.000 0.999 179 S CB -0.205 63.155 63.200 0.267 0.000 0.844 179 S HN 0.516 nan 8.310 nan 0.000 0.459 180 A N 1.634 124.780 122.820 0.543 0.000 1.930 180 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 180 A C 1.993 179.719 177.584 0.236 0.000 1.175 180 A CA 1.847 54.189 52.037 0.508 0.000 0.627 180 A CB -0.482 18.727 19.000 0.348 0.000 0.815 180 A HN 0.426 nan 8.150 nan 0.000 0.443 181 K N -0.322 120.170 120.400 0.154 0.000 2.009 181 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 181 K C 1.805 178.438 176.600 0.056 0.000 1.049 181 K CA 1.711 58.044 56.287 0.077 0.000 0.929 181 K CB -0.498 32.033 32.500 0.052 0.000 0.714 181 K HN 0.297 nan 8.250 nan 0.000 0.440 182 L N 0.701 121.966 121.223 0.070 0.000 2.042 182 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 182 L C 2.057 178.957 176.870 0.049 0.000 1.076 182 L CA 1.546 56.418 54.840 0.054 0.000 0.749 182 L CB -0.768 41.336 42.059 0.075 0.000 0.893 182 L HN 0.373 nan 8.230 nan 0.000 0.432 183 L N -0.095 121.195 121.223 0.113 0.000 2.017 183 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 183 L C 2.609 179.470 176.870 -0.015 0.000 1.073 183 L CA 2.113 57.008 54.840 0.092 0.000 0.745 183 L CB -0.833 41.312 42.059 0.142 0.000 0.894 183 L HN 0.398 nan 8.230 nan 0.000 0.432 184 K N -1.247 119.167 120.400 0.023 0.000 2.097 184 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 184 K C 1.995 178.541 176.600 -0.090 0.000 1.049 184 K CA 1.654 57.933 56.287 -0.014 0.000 0.933 184 K CB -0.055 32.452 32.500 0.013 0.000 0.717 184 K HN 0.380 nan 8.250 nan 0.000 0.442 185 S N 0.665 116.300 115.700 -0.109 0.000 2.387 185 S HA -0.093 4.376 4.470 -0.000 0.000 0.226 185 S C 1.703 176.130 174.600 -0.289 0.000 1.026 185 S CA 1.199 59.307 58.200 -0.153 0.000 0.972 185 S CB -0.100 63.032 63.200 -0.114 0.000 0.814 185 S HN 0.262 nan 8.310 nan 0.000 0.477 186 K N 1.092 121.229 120.400 -0.439 0.000 2.057 186 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 186 K C 0.344 176.277 176.600 -1.111 0.000 1.050 186 K CA 1.330 57.085 56.287 -0.887 0.000 0.935 186 K CB -0.194 31.471 32.500 -1.391 0.000 0.715 186 K HN 0.457 nan 8.250 nan 0.000 0.439 187 Y N -0.849 119.140 120.300 -0.520 0.000 2.734 187 Y HA 0.305 4.855 4.550 -0.000 0.000 0.278 187 Y C 1.399 177.094 175.900 -0.340 0.000 1.108 187 Y CA -0.437 57.300 58.100 -0.604 0.000 1.211 187 Y CB 0.763 38.811 38.460 -0.687 0.000 1.182 187 Y HN 0.138 nan 8.280 nan 0.000 0.547 188 G N 0.350 109.055 108.800 -0.158 0.000 2.479 188 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 188 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 188 G C 1.619 176.496 174.900 -0.038 0.000 1.115 188 G CA 0.755 45.809 45.100 -0.078 0.000 0.757 188 G HN 0.202 nan 8.290 nan 0.000 0.560 189 K N 0.754 121.121 120.400 -0.055 0.000 2.487 189 K HA 0.412 4.731 4.320 -0.000 0.000 0.192 189 K C 1.314 178.006 176.600 0.153 0.000 1.027 189 K CA 0.220 56.528 56.287 0.034 0.000 1.054 189 K CB -0.223 32.302 32.500 0.041 0.000 0.824 189 K HN 0.252 nan 8.250 nan 0.000 0.510 190 A N 1.088 123.995 122.820 0.146 0.000 2.531 190 A HA -0.025 4.295 4.320 -0.000 0.000 0.236 190 A C 1.109 178.814 177.584 0.200 0.000 1.062 190 A CA 0.251 52.484 52.037 0.328 0.000 0.760 190 A CB 0.270 19.417 19.000 0.245 0.000 0.995 190 A HN 0.363 nan 8.150 nan 0.000 0.501 191 K N 1.360 121.870 120.400 0.184 0.000 2.242 191 K HA 0.232 4.551 4.320 -0.000 0.000 0.200 191 K C -0.293 176.345 176.600 0.064 0.000 1.050 191 K CA 0.669 57.012 56.287 0.093 0.000 0.981 191 K CB -0.044 32.491 32.500 0.058 0.000 0.795 191 K HN 0.710 nan 8.250 nan 0.000 0.477 192 L N 1.544 122.811 121.223 0.072 0.000 2.422 192 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 192 L C -1.297 175.607 176.870 0.057 0.000 0.984 192 L CA -1.186 53.679 54.840 0.041 0.000 0.819 192 L CB 2.520 44.584 42.059 0.009 0.000 1.330 192 L HN -0.286 nan 8.230 nan 0.000 0.410 193 V N 3.073 123.005 119.914 0.030 0.000 2.444 193 V HA 0.366 4.486 4.120 -0.000 0.000 0.294 193 V C -0.233 175.852 176.094 -0.015 0.000 1.022 193 V CA -0.643 61.665 62.300 0.012 0.000 0.850 193 V CB 2.171 33.994 31.823 0.000 0.000 0.992 193 V HN 0.424 nan 8.190 nan 0.000 0.426 194 V N 7.958 127.861 119.914 -0.017 0.000 2.304 194 V HA 0.339 4.458 4.120 -0.000 0.000 0.269 194 V C -2.257 173.763 176.094 -0.123 0.000 1.036 194 V CA -1.652 60.645 62.300 -0.006 0.000 0.840 194 V CB 1.198 33.111 31.823 0.150 0.000 1.036 194 V HN 0.719 nan 8.190 nan 0.000 0.466 195 P HA 0.318 nan 4.420 nan 0.000 0.276 195 P C 0.844 178.097 177.300 -0.079 0.000 1.252 195 P CA -0.243 62.763 63.100 -0.158 0.000 0.802 195 P CB 1.025 32.663 31.700 -0.104 0.000 1.035 196 S N -0.054 115.500 115.700 -0.243 0.000 2.368 196 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 196 S C 1.137 175.540 174.600 -0.329 0.000 1.029 196 S CA 1.326 59.348 58.200 -0.295 0.000 0.988 196 S CB -0.692 62.136 63.200 -0.620 0.000 0.838 196 S HN 0.562 nan 8.310 nan 0.000 0.462 197 H N -0.403 118.679 119.070 0.020 0.000 2.827 197 H HA 0.480 5.036 4.556 -0.000 0.000 0.269 197 H C 0.180 175.570 175.328 0.103 0.000 1.031 197 H CA -0.116 55.936 56.048 0.008 0.000 1.202 197 H CB 0.441 30.228 29.762 0.042 0.000 1.511 197 H HN 0.162 nan 8.280 nan 0.000 0.517 198 S N 0.045 115.910 115.700 0.275 0.000 2.677 198 S HA 0.276 4.746 4.470 -0.000 0.000 0.304 198 S C 0.156 174.930 174.600 0.290 0.000 1.108 198 S CA -0.815 57.553 58.200 0.280 0.000 0.944 198 S CB 2.607 65.917 63.200 0.182 0.000 1.127 198 S HN 0.174 nan 8.310 nan 0.000 0.511 199 E N 0.734 121.067 120.200 0.223 0.000 2.408 199 E HA 0.198 4.548 4.350 -0.000 0.000 0.259 199 E C -0.518 176.106 176.600 0.041 0.000 1.110 199 E CA -0.274 56.192 56.400 0.109 0.000 0.929 199 E CB 0.504 30.268 29.700 0.107 0.000 0.971 199 E HN 0.266 nan 8.360 nan 0.000 0.438 200 V N 1.274 121.172 119.914 -0.026 0.000 2.963 200 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 200 V C 0.820 176.917 176.094 0.005 0.000 1.077 200 V CA 0.668 62.952 62.300 -0.027 0.000 1.124 200 V CB 1.062 32.854 31.823 -0.052 0.000 0.987 200 V HN 0.837 nan 8.190 nan 0.000 0.487 201 G N 2.297 111.099 108.800 0.003 0.000 2.911 201 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 201 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 201 G C -1.378 173.530 174.900 0.014 0.000 1.283 201 G CA -0.177 44.932 45.100 0.016 0.000 0.805 201 G HN 0.734 nan 8.290 nan 0.000 0.548 202 D N -1.676 118.734 120.400 0.018 0.000 2.624 202 D HA 0.553 5.193 4.640 -0.000 0.000 0.257 202 D C 1.591 177.905 176.300 0.023 0.000 1.167 202 D CA 0.224 54.239 54.000 0.024 0.000 1.086 202 D CB 0.590 41.405 40.800 0.025 0.000 1.210 202 D HN 0.623 nan 8.370 nan 0.000 0.631 203 A N -0.399 122.439 122.820 0.030 0.000 2.131 203 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 203 A C 1.977 179.567 177.584 0.010 0.000 1.158 203 A CA 2.264 54.316 52.037 0.025 0.000 0.665 203 A CB -1.364 17.651 19.000 0.024 0.000 0.795 203 A HN 0.594 nan 8.150 nan 0.000 0.460 204 S N 0.124 115.829 115.700 0.008 0.000 2.440 204 S HA -0.118 4.351 4.470 -0.000 0.000 0.238 204 S C 1.717 176.309 174.600 -0.013 0.000 1.010 204 S CA 1.358 59.559 58.200 0.002 0.000 0.972 204 S CB -0.748 62.458 63.200 0.011 0.000 0.774 204 S HN 0.533 nan 8.310 nan 0.000 0.501 205 L N 0.584 121.793 121.223 -0.023 0.000 2.191 205 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 205 L C 2.479 179.320 176.870 -0.048 0.000 1.103 205 L CA 0.938 55.740 54.840 -0.063 0.000 0.769 205 L CB -0.764 41.244 42.059 -0.085 0.000 0.908 205 L HN 0.350 nan 8.230 nan 0.000 0.438 206 L N -0.125 121.094 121.223 -0.007 0.000 2.056 206 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 206 L C 2.705 179.579 176.870 0.007 0.000 1.078 206 L CA 1.331 56.188 54.840 0.028 0.000 0.749 206 L CB -0.575 41.507 42.059 0.038 0.000 0.901 206 L HN 0.263 nan 8.230 nan 0.000 0.433 207 K N 0.903 121.296 120.400 -0.011 0.000 2.025 207 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 207 K C 2.201 178.775 176.600 -0.044 0.000 1.049 207 K CA 1.165 57.440 56.287 -0.020 0.000 0.933 207 K CB -0.064 32.426 32.500 -0.016 0.000 0.714 207 K HN 0.193 nan 8.250 nan 0.000 0.438 208 L N 0.518 121.709 121.223 -0.054 0.000 2.042 208 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 208 L C 2.466 179.256 176.870 -0.134 0.000 1.076 208 L CA 1.528 56.321 54.840 -0.078 0.000 0.749 208 L CB -0.719 41.295 42.059 -0.075 0.000 0.893 208 L HN 0.265 nan 8.230 nan 0.000 0.432 209 T N 0.284 114.753 114.554 -0.142 0.000 2.708 209 T HA -0.195 4.154 4.350 -0.000 0.000 0.266 209 T C 1.844 176.395 174.700 -0.248 0.000 1.037 209 T CA 1.461 63.431 62.100 -0.216 0.000 1.146 209 T CB -0.289 68.502 68.868 -0.128 0.000 0.865 209 T HN 0.137 nan 8.240 nan 0.000 0.435 210 L N 1.691 122.839 121.223 -0.124 0.000 1.990 210 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 210 L C 2.283 179.068 176.870 -0.142 0.000 1.072 210 L CA 1.892 56.671 54.840 -0.102 0.000 0.755 210 L CB -0.798 41.245 42.059 -0.026 0.000 0.889 210 L HN 0.308 nan 8.230 nan 0.000 0.432 211 E N -1.055 119.073 120.200 -0.119 0.000 2.085 211 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 211 E C 2.121 178.626 176.600 -0.158 0.000 0.994 211 E CA 1.344 57.678 56.400 -0.110 0.000 0.801 211 E CB -0.223 29.430 29.700 -0.078 0.000 0.743 211 E HN 0.618 nan 8.360 nan 0.000 0.453 212 Q N 0.073 119.739 119.800 -0.224 0.000 2.119 212 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 212 Q C 2.239 178.014 176.000 -0.376 0.000 0.972 212 Q CA 1.189 56.825 55.803 -0.278 0.000 0.847 212 Q CB -0.221 28.320 28.738 -0.328 0.000 0.903 212 Q HN 0.258 nan 8.270 nan 0.000 0.433 213 A N 0.617 123.137 122.820 -0.499 0.000 1.858 213 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 213 A C 2.460 179.904 177.584 -0.234 0.000 1.190 213 A CA 1.626 53.339 52.037 -0.541 0.000 0.617 213 A CB -0.838 17.817 19.000 -0.575 0.000 0.827 213 A HN 0.184 nan 8.150 nan 0.000 0.443 214 V N 0.539 120.357 119.914 -0.160 0.000 2.231 214 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 214 V C 2.563 178.608 176.094 -0.082 0.000 1.054 214 V CA 2.581 64.831 62.300 -0.084 0.000 1.015 214 V CB -0.811 30.973 31.823 -0.065 0.000 0.638 214 V HN 0.707 nan 8.190 nan 0.000 0.444 215 K N 0.169 120.509 120.400 -0.099 0.000 2.059 215 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 215 K C 2.152 178.706 176.600 -0.076 0.000 1.050 215 K CA 2.044 58.282 56.287 -0.081 0.000 0.927 215 K CB -0.769 31.677 32.500 -0.090 0.000 0.714 215 K HN 0.528 nan 8.250 nan 0.000 0.447 216 G N 1.413 110.146 108.800 -0.111 0.000 2.440 216 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 216 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 216 G C 1.402 176.284 174.900 -0.030 0.000 1.154 216 G CA 0.844 45.895 45.100 -0.082 0.000 0.767 216 G HN 0.305 nan 8.290 nan 0.000 0.552 217 L N 1.287 122.495 121.223 -0.025 0.000 2.005 217 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 217 L C 2.384 179.255 176.870 0.001 0.000 1.072 217 L CA 1.874 56.718 54.840 0.008 0.000 0.744 217 L CB -0.818 41.251 42.059 0.017 0.000 0.895 217 L HN 0.087 nan 8.230 nan 0.000 0.433 218 N N 0.071 118.764 118.700 -0.012 0.000 2.061 218 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 218 N C 1.724 177.229 175.510 -0.008 0.000 1.030 218 N CA 1.443 54.486 53.050 -0.010 0.000 0.856 218 N CB -0.369 38.107 38.487 -0.018 0.000 1.023 218 N HN 0.356 nan 8.380 nan 0.000 0.424 219 E N -0.045 120.147 120.200 -0.013 0.000 2.516 219 E HA 0.003 4.353 4.350 -0.000 0.000 0.199 219 E C 1.291 177.891 176.600 0.000 0.000 1.069 219 E CA 0.219 56.613 56.400 -0.010 0.000 0.876 219 E CB -0.089 29.601 29.700 -0.017 0.000 0.843 219 E HN 0.440 nan 8.360 nan 0.000 0.530 220 S N -1.266 114.438 115.700 0.006 0.000 2.497 220 S HA 0.074 4.544 4.470 -0.000 0.000 0.221 220 S C 0.745 175.354 174.600 0.015 0.000 1.037 220 S CA -0.285 57.924 58.200 0.016 0.000 0.920 220 S CB 0.054 63.270 63.200 0.027 0.000 0.800 220 S HN 0.161 nan 8.310 nan 0.000 0.505 221 K N 0.000 120.407 120.400 0.011 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.293 56.287 0.010 0.000 0.838 221 K CB 0.000 32.507 32.500 0.012 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543