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 1rzk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 2.149 122.725 120.570 0.010 0.000 2.496 2 I HA 0.134 4.303 4.170 -0.000 0.000 0.285 2 I C 0.224 176.351 176.117 0.017 0.000 1.080 2 I CA -0.145 61.165 61.300 0.016 0.000 1.404 2 I CB 1.502 39.511 38.000 0.015 0.000 1.403 2 I HN -0.338 nan 8.210 nan 0.000 0.539 3 V N 7.972 127.900 119.914 0.024 0.000 2.398 3 V HA 0.365 4.484 4.120 -0.000 0.000 0.286 3 V C 0.122 176.237 176.094 0.035 0.000 1.026 3 V CA -0.574 61.745 62.300 0.032 0.000 0.868 3 V CB 1.611 33.456 31.823 0.035 0.000 0.982 3 V HN 0.549 nan 8.190 nan 0.000 0.443 4 M N 4.928 124.550 119.600 0.036 0.000 2.072 4 M HA 0.380 4.860 4.480 -0.000 0.000 0.331 4 M C -0.128 176.209 176.300 0.062 0.000 1.004 4 M CA -0.378 54.943 55.300 0.034 0.000 0.952 4 M CB 1.269 33.865 32.600 -0.007 0.000 1.511 4 M HN 0.696 nan 8.290 nan 0.000 0.422 5 T N 0.933 115.531 114.554 0.072 0.000 2.771 5 T HA 0.561 4.911 4.350 -0.000 0.000 0.281 5 T C -0.063 174.701 174.700 0.106 0.000 0.982 5 T CA -0.791 61.360 62.100 0.086 0.000 0.978 5 T CB 1.459 70.373 68.868 0.077 0.000 0.930 5 T HN 0.563 nan 8.240 nan 0.000 0.447 6 Q N 2.404 122.274 119.800 0.117 0.000 2.571 6 Q HA 0.309 4.649 4.340 -0.000 0.000 0.222 6 Q C 1.030 177.107 176.000 0.130 0.000 1.167 6 Q CA -0.478 55.417 55.803 0.152 0.000 0.966 6 Q CB 0.719 29.556 28.738 0.165 0.000 1.274 6 Q HN 0.827 nan 8.270 nan 0.000 0.552 7 S N 2.902 118.677 115.700 0.124 0.000 2.401 7 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 7 S C -1.183 173.472 174.600 0.091 0.000 1.058 7 S CA 1.266 59.525 58.200 0.098 0.000 1.151 7 S CB -0.940 62.315 63.200 0.092 0.000 1.049 7 S HN 0.650 nan 8.310 nan 0.000 0.432 8 P HA 0.258 nan 4.420 nan 0.000 0.259 8 P C 0.270 177.624 177.300 0.089 0.000 1.635 8 P CA 0.251 63.406 63.100 0.092 0.000 1.199 8 P CB 0.309 32.067 31.700 0.097 0.000 1.850 9 A N 3.358 126.222 122.820 0.073 0.000 1.997 9 A HA -0.092 4.227 4.320 -0.000 0.000 0.221 9 A C 0.937 178.556 177.584 0.057 0.000 1.172 9 A CA 1.463 53.536 52.037 0.060 0.000 0.645 9 A CB -0.509 18.521 19.000 0.051 0.000 0.813 9 A HN 0.465 nan 8.150 nan 0.000 0.454 10 T N -1.344 113.252 114.554 0.069 0.000 3.041 10 T HA 0.494 4.844 4.350 -0.000 0.000 0.321 10 T C -1.480 173.278 174.700 0.096 0.000 1.184 10 T CA -0.376 61.772 62.100 0.080 0.000 1.050 10 T CB 1.629 70.542 68.868 0.074 0.000 1.159 10 T HN 0.384 nan 8.240 nan 0.000 0.469 11 L N 3.727 125.017 121.223 0.112 0.000 2.377 11 L HA 0.648 4.988 4.340 -0.000 0.000 0.270 11 L C -0.224 176.722 176.870 0.126 0.000 0.991 11 L CA -0.371 54.535 54.840 0.112 0.000 0.851 11 L CB 1.286 43.408 42.059 0.105 0.000 1.218 11 L HN 0.688 nan 8.230 nan 0.000 0.420 12 S N 4.718 120.501 115.700 0.138 0.000 2.452 12 S HA 0.833 5.303 4.470 -0.000 0.000 0.284 12 S C -0.151 174.511 174.600 0.104 0.000 1.171 12 S CA -0.211 58.080 58.200 0.152 0.000 1.064 12 S CB 1.073 64.427 63.200 0.257 0.000 0.967 12 S HN 1.009 nan 8.310 nan 0.000 0.484 13 V N -0.621 119.333 119.914 0.066 0.000 3.216 13 V HA 0.852 4.972 4.120 -0.000 0.000 0.302 13 V C -0.265 175.832 176.094 0.005 0.000 1.286 13 V CA -0.897 61.426 62.300 0.038 0.000 1.048 13 V CB 1.339 33.184 31.823 0.037 0.000 1.081 13 V HN 0.829 nan 8.190 nan 0.000 0.442 14 S N 1.540 117.236 115.700 -0.007 0.000 2.608 14 S HA 0.776 5.246 4.470 -0.000 0.000 0.291 14 S C -2.611 171.975 174.600 -0.024 0.000 1.146 14 S CA -1.417 56.766 58.200 -0.029 0.000 1.043 14 S CB 1.329 64.510 63.200 -0.030 0.000 1.037 14 S HN 0.828 nan 8.310 nan 0.000 0.520 15 P HA 0.236 nan 4.420 nan 0.000 0.265 15 P C 0.876 178.158 177.300 -0.030 0.000 1.187 15 P CA 1.206 64.290 63.100 -0.027 0.000 0.766 15 P CB 0.286 31.966 31.700 -0.034 0.000 0.820 16 G N 0.846 109.625 108.800 -0.035 0.000 2.336 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.233 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.233 16 G C 0.485 175.359 174.900 -0.044 0.000 1.053 16 G CA -0.166 44.910 45.100 -0.039 0.000 0.625 16 G HN 0.552 nan 8.290 nan 0.000 0.511 17 E N 0.672 120.849 120.200 -0.037 0.000 2.376 17 E HA 0.445 4.795 4.350 -0.000 0.000 0.254 17 E C 0.615 177.184 176.600 -0.051 0.000 1.213 17 E CA -0.554 55.825 56.400 -0.036 0.000 0.945 17 E CB 0.610 30.297 29.700 -0.022 0.000 1.057 17 E HN 0.465 nan 8.360 nan 0.000 0.479 18 R N 0.354 120.823 120.500 -0.051 0.000 2.229 18 R HA 0.490 4.830 4.340 -0.000 0.000 0.328 18 R C -1.087 175.179 176.300 -0.058 0.000 1.009 18 R CA -0.313 55.746 56.100 -0.069 0.000 0.864 18 R CB 0.752 31.011 30.300 -0.067 0.000 1.085 18 R HN 0.383 nan 8.270 nan 0.000 0.453 19 A N 3.358 126.133 122.820 -0.075 0.000 2.317 19 A HA 0.531 4.851 4.320 -0.000 0.000 0.327 19 A C -0.785 176.744 177.584 -0.090 0.000 1.178 19 A CA -0.499 51.505 52.037 -0.055 0.000 0.817 19 A CB 1.645 20.630 19.000 -0.026 0.000 1.189 19 A HN 0.709 nan 8.150 nan 0.000 0.489 20 T N 2.555 117.070 114.554 -0.064 0.000 2.848 20 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 20 T C -0.876 173.785 174.700 -0.064 0.000 0.995 20 T CA -0.156 61.892 62.100 -0.086 0.000 0.970 20 T CB 0.786 69.621 68.868 -0.054 0.000 0.976 20 T HN 0.397 nan 8.240 nan 0.000 0.441 21 L N 2.083 123.229 121.223 -0.128 0.000 2.365 21 L HA 0.752 5.092 4.340 -0.000 0.000 0.273 21 L C 0.163 177.059 176.870 0.044 0.000 1.000 21 L CA -0.522 54.291 54.840 -0.045 0.000 0.819 21 L CB 2.147 44.134 42.059 -0.120 0.000 1.284 21 L HN 0.577 nan 8.230 nan 0.000 0.418 22 S N 1.350 117.168 115.700 0.197 0.000 2.659 22 S HA 0.485 4.955 4.470 -0.000 0.000 0.312 22 S C -1.009 173.809 174.600 0.365 0.000 1.114 22 S CA -0.524 57.838 58.200 0.270 0.000 1.063 22 S CB 0.875 64.169 63.200 0.157 0.000 0.996 22 S HN 0.751 nan 8.310 nan 0.000 0.478 23 c N 5.917 124.812 118.600 0.491 0.000 2.273 23 c HA 0.772 5.341 4.570 -0.000 0.000 0.328 23 c C -0.064 174.186 174.090 0.267 0.000 1.275 23 c CA -0.576 55.944 56.329 0.318 0.000 1.704 23 c CB -0.272 42.311 42.510 0.121 0.000 2.326 23 c HN 0.970 nan 8.230 nan 0.000 0.517 24 R N 4.241 124.847 120.500 0.178 0.000 2.393 24 R HA 0.739 5.079 4.340 -0.000 0.000 0.310 24 R C -0.481 175.894 176.300 0.124 0.000 0.968 24 R CA 0.103 56.291 56.100 0.147 0.000 0.867 24 R CB 1.197 31.562 30.300 0.107 0.000 1.124 24 R HN 0.919 nan 8.270 nan 0.000 0.450 25 A N 2.666 125.567 122.820 0.135 0.000 2.337 25 A HA 0.562 4.882 4.320 -0.000 0.000 0.331 25 A C 0.154 177.783 177.584 0.075 0.000 1.137 25 A CA -0.639 51.461 52.037 0.104 0.000 0.807 25 A CB 1.427 20.517 19.000 0.149 0.000 1.250 25 A HN 0.863 nan 8.150 nan 0.000 0.468 26 S N 0.564 116.297 115.700 0.055 0.000 2.317 26 S HA -0.039 4.431 4.470 -0.000 0.000 0.182 26 S C 1.015 175.641 174.600 0.044 0.000 1.327 26 S CA 0.871 59.096 58.200 0.043 0.000 2.118 26 S CB -0.487 62.733 63.200 0.033 0.000 0.645 26 S HN 0.901 nan 8.310 nan 0.000 0.358 27 E N 1.511 121.733 120.200 0.038 0.000 2.397 27 E HA 0.178 4.528 4.350 -0.000 0.000 0.254 27 E C -0.117 176.512 176.600 0.049 0.000 1.231 27 E CA -0.206 56.216 56.400 0.036 0.000 0.954 27 E CB 0.172 29.890 29.700 0.030 0.000 1.024 27 E HN 0.216 nan 8.360 nan 0.000 0.481 28 S N -0.649 115.077 115.700 0.044 0.000 2.549 28 S HA 0.104 4.574 4.470 -0.000 0.000 0.283 28 S C 0.381 175.020 174.600 0.065 0.000 1.320 28 S CA -0.550 57.684 58.200 0.057 0.000 1.058 28 S CB 0.218 63.440 63.200 0.037 0.000 0.882 28 S HN 0.387 nan 8.310 nan 0.000 0.498 29 V N 4.698 124.674 119.914 0.104 0.000 3.214 29 V HA 0.180 4.300 4.120 -0.000 0.000 0.330 29 V C 1.084 177.217 176.094 0.066 0.000 1.403 29 V CA 0.598 62.929 62.300 0.051 0.000 1.143 29 V CB -1.141 30.680 31.823 -0.003 0.000 1.098 29 V HN 1.141 nan 8.190 nan 0.000 0.463 30 S N 1.812 117.574 115.700 0.103 0.000 4.150 30 S HA -0.370 4.100 4.470 -0.000 0.000 0.551 30 S C 1.281 175.993 174.600 0.187 0.000 1.874 30 S CA 2.321 60.575 58.200 0.090 0.000 4.241 30 S CB -1.310 61.910 63.200 0.033 0.000 0.292 30 S HN 0.670 nan 8.310 nan 0.000 0.469 31 S N 1.195 116.955 115.700 0.099 0.000 2.780 31 S HA 0.308 4.778 4.470 -0.000 0.000 0.248 31 S C -0.913 173.635 174.600 -0.087 0.000 1.036 31 S CA 0.018 58.306 58.200 0.147 0.000 1.061 31 S CB 0.589 63.857 63.200 0.114 0.000 1.037 31 S HN 0.627 nan 8.310 nan 0.000 0.584 32 D N 3.003 123.203 120.400 -0.333 0.000 2.688 32 D HA 0.182 4.822 4.640 -0.000 0.000 0.228 32 D C -0.503 175.050 176.300 -1.245 0.000 1.116 32 D CA 0.198 53.602 54.000 -0.993 0.000 1.023 32 D CB 0.176 40.376 40.800 -0.999 0.000 1.100 32 D HN 0.206 nan 8.370 nan 0.000 0.487 33 L N 0.955 121.732 121.223 -0.744 0.000 2.410 33 L HA 0.716 5.056 4.340 -0.000 0.000 0.270 33 L C -1.261 175.468 176.870 -0.234 0.000 0.983 33 L CA -0.608 53.820 54.840 -0.687 0.000 0.822 33 L CB 1.705 42.901 42.059 -1.437 0.000 1.285 33 L HN 0.091 nan 8.230 nan 0.000 0.409 34 A N 4.049 126.787 122.820 -0.136 0.000 2.386 34 A HA 0.861 5.181 4.320 -0.000 0.000 0.308 34 A C -2.121 175.280 177.584 -0.305 0.000 1.128 34 A CA -0.530 51.474 52.037 -0.056 0.000 0.789 34 A CB 1.223 20.227 19.000 0.006 0.000 1.325 34 A HN 0.739 nan 8.150 nan 0.000 0.437 35 W N -0.614 120.554 121.300 -0.220 0.000 2.819 35 W HA 0.681 5.341 4.660 -0.000 0.000 0.337 35 W C -1.206 175.117 176.519 -0.326 0.000 1.077 35 W CA 0.115 57.398 57.345 -0.103 0.000 1.226 35 W CB 1.650 31.077 29.460 -0.055 0.000 1.419 35 W HN 0.638 nan 8.180 nan 0.000 0.502 36 Y N 0.834 121.401 120.300 0.445 0.000 2.602 36 Y HA 0.483 5.032 4.550 -0.000 0.000 0.342 36 Y C -0.201 175.928 175.900 0.381 0.000 1.029 36 Y CA -1.323 56.975 58.100 0.330 0.000 1.080 36 Y CB 2.270 40.894 38.460 0.274 0.000 1.284 36 Y HN 0.259 nan 8.280 nan 0.000 0.485 37 Q N 2.158 122.171 119.800 0.355 0.000 2.285 37 Q HA 0.343 4.683 4.340 -0.000 0.000 0.269 37 Q C -1.887 174.117 176.000 0.006 0.000 1.030 37 Q CA -0.805 55.057 55.803 0.098 0.000 0.788 37 Q CB 2.286 31.066 28.738 0.071 0.000 1.266 37 Q HN 0.847 nan 8.270 nan 0.000 0.438 38 Q N 3.317 123.054 119.800 -0.104 0.000 2.310 38 Q HA 0.387 4.727 4.340 -0.000 0.000 0.270 38 Q C -1.460 174.417 176.000 -0.205 0.000 1.025 38 Q CA -0.708 55.047 55.803 -0.079 0.000 0.772 38 Q CB 1.481 30.248 28.738 0.049 0.000 1.253 38 Q HN 0.365 nan 8.270 nan 0.000 0.450 39 K N 4.357 124.638 120.400 -0.198 0.000 2.174 39 K HA 0.351 4.671 4.320 -0.000 0.000 0.275 39 K C -2.421 174.089 176.600 -0.149 0.000 1.015 39 K CA -1.815 54.308 56.287 -0.274 0.000 0.933 39 K CB 0.714 33.090 32.500 -0.206 0.000 1.025 39 K HN 0.437 nan 8.250 nan 0.000 0.463 40 P HA -0.027 nan 4.420 nan 0.000 0.261 40 P C 0.167 177.457 177.300 -0.017 0.000 1.183 40 P CA 0.590 63.667 63.100 -0.037 0.000 0.761 40 P CB 0.448 32.161 31.700 0.022 0.000 0.785 41 G N 1.978 110.766 108.800 -0.019 0.000 2.160 41 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.244 41 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.244 41 G C -0.152 174.735 174.900 -0.022 0.000 1.022 41 G CA -0.152 44.939 45.100 -0.015 0.000 0.741 41 G HN 0.665 nan 8.290 nan 0.000 0.508 42 Q N -1.007 118.772 119.800 -0.035 0.000 2.451 42 Q HA 0.720 5.060 4.340 -0.000 0.000 0.281 42 Q C 0.151 176.123 176.000 -0.046 0.000 1.099 42 Q CA -0.486 55.296 55.803 -0.035 0.000 0.806 42 Q CB 2.101 30.819 28.738 -0.033 0.000 1.419 42 Q HN 0.813 nan 8.270 nan 0.000 0.427 43 A N 2.081 124.877 122.820 -0.041 0.000 2.445 43 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 43 A C -2.166 175.394 177.584 -0.040 0.000 1.075 43 A CA -0.754 51.250 52.037 -0.054 0.000 0.777 43 A CB -0.497 18.479 19.000 -0.039 0.000 1.013 43 A HN 0.378 nan 8.150 nan 0.000 0.493 44 P HA 0.165 nan 4.420 nan 0.000 0.272 44 P C -0.300 177.061 177.300 0.102 0.000 1.243 44 P CA 0.045 63.149 63.100 0.007 0.000 0.803 44 P CB 0.336 31.970 31.700 -0.110 0.000 0.974 45 R N 0.793 121.417 120.500 0.207 0.000 2.483 45 R HA 0.376 4.716 4.340 -0.000 0.000 0.303 45 R C -0.891 175.545 176.300 0.227 0.000 0.987 45 R CA -0.728 55.473 56.100 0.168 0.000 0.881 45 R CB 0.469 30.809 30.300 0.067 0.000 1.177 45 R HN 0.425 nan 8.270 nan 0.000 0.451 46 L N 7.091 128.429 121.223 0.192 0.000 2.565 46 L HA 0.055 4.395 4.340 -0.000 0.000 0.275 46 L C 0.158 176.988 176.870 -0.068 0.000 1.137 46 L CA 0.124 54.951 54.840 -0.022 0.000 0.915 46 L CB 0.383 42.471 42.059 0.048 0.000 1.232 46 L HN 0.874 nan 8.230 nan 0.000 0.473 47 L N 5.583 126.722 121.223 -0.139 0.000 2.117 47 L HA 0.159 4.498 4.340 -0.000 0.000 0.200 47 L C 0.370 177.199 176.870 -0.069 0.000 1.110 47 L CA 0.363 55.120 54.840 -0.140 0.000 0.774 47 L CB 0.023 41.949 42.059 -0.221 0.000 0.934 47 L HN 0.494 nan 8.230 nan 0.000 0.456 48 I N -1.041 119.519 120.570 -0.016 0.000 2.693 48 I HA 0.331 4.501 4.170 -0.000 0.000 0.303 48 I C -0.828 175.351 176.117 0.104 0.000 1.025 48 I CA -0.714 60.606 61.300 0.033 0.000 1.086 48 I CB 1.608 39.679 38.000 0.118 0.000 1.268 48 I HN 0.104 nan 8.210 nan 0.000 0.440 49 Y N -0.237 120.085 120.300 0.037 0.000 2.597 49 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 49 Y C 0.508 176.477 175.900 0.114 0.000 1.097 49 Y CA -1.158 56.977 58.100 0.059 0.000 1.037 49 Y CB 1.284 39.744 38.460 -0.001 0.000 1.305 49 Y HN 0.794 nan 8.280 nan 0.000 0.463 50 G N 0.725 109.782 108.800 0.429 0.000 2.203 50 G HA2 0.042 4.002 3.960 -0.000 0.000 0.263 50 G HA3 0.042 4.002 3.960 -0.000 0.000 0.263 50 G C 0.974 175.952 174.900 0.129 0.000 1.012 50 G CA 1.806 47.059 45.100 0.256 0.000 0.749 50 G HN 2.455 nan 8.290 nan 0.000 0.512 51 A N -2.351 120.547 122.820 0.131 0.000 1.470 51 A HA -0.094 4.226 4.320 -0.000 0.000 0.224 51 A C 1.992 179.708 177.584 0.221 0.000 0.453 51 A CA 2.730 54.917 52.037 0.249 0.000 1.102 51 A CB -1.825 17.439 19.000 0.440 0.000 1.462 51 A HN 2.425 nan 8.150 nan 0.000 0.719 52 S N -0.682 115.076 115.700 0.098 0.000 2.661 52 S HA 0.536 5.006 4.470 -0.000 0.000 0.245 52 S C -0.039 174.519 174.600 -0.070 0.000 1.117 52 S CA 1.044 59.263 58.200 0.031 0.000 1.091 52 S CB 0.103 63.325 63.200 0.038 0.000 0.887 52 S HN 2.173 nan 8.310 nan 0.000 0.491 53 T N 0.874 115.315 114.554 -0.187 0.000 2.881 53 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 53 T C -0.442 174.014 174.700 -0.408 0.000 0.990 53 T CA -0.693 61.207 62.100 -0.333 0.000 0.976 53 T CB 1.007 69.568 68.868 -0.513 0.000 0.970 53 T HN 0.392 nan 8.240 nan 0.000 0.438 54 R N 2.671 123.044 120.500 -0.212 0.000 2.594 54 R HA 0.574 4.914 4.340 -0.000 0.000 0.272 54 R C 0.737 176.988 176.300 -0.083 0.000 1.074 54 R CA -0.478 55.553 56.100 -0.116 0.000 1.105 54 R CB 0.581 30.863 30.300 -0.030 0.000 1.008 54 R HN 0.820 nan 8.270 nan 0.000 0.472 55 A N 1.732 124.570 122.820 0.029 0.000 2.386 55 A HA 0.140 4.460 4.320 -0.000 0.000 0.248 55 A C 0.421 178.064 177.584 0.098 0.000 1.082 55 A CA -0.456 51.678 52.037 0.161 0.000 0.789 55 A CB 0.208 19.294 19.000 0.143 0.000 1.025 55 A HN 0.785 nan 8.150 nan 0.000 0.490 56 T N -0.234 114.389 114.554 0.115 0.000 2.866 56 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 56 T C 0.955 175.687 174.700 0.055 0.000 1.005 56 T CA 0.460 62.605 62.100 0.073 0.000 1.162 56 T CB -0.098 68.809 68.868 0.066 0.000 0.968 56 T HN 2.459 nan 8.240 nan 0.000 0.530 57 G N 1.763 110.591 108.800 0.047 0.000 2.368 57 G HA2 0.011 3.971 3.960 -0.000 0.000 0.290 57 G HA3 0.011 3.971 3.960 -0.000 0.000 0.290 57 G C -0.280 174.650 174.900 0.050 0.000 1.098 57 G CA -0.281 44.846 45.100 0.045 0.000 1.073 57 G HN 1.330 nan 8.290 nan 0.000 0.511 58 V N 0.431 120.379 119.914 0.057 0.000 2.733 58 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 58 V C -1.976 174.196 176.094 0.129 0.000 1.084 58 V CA -1.805 60.540 62.300 0.076 0.000 0.905 58 V CB 2.379 34.221 31.823 0.031 0.000 1.010 58 V HN 0.236 nan 8.190 nan 0.000 0.424 59 P HA 0.041 nan 4.420 nan 0.000 0.260 59 P C 0.685 178.095 177.300 0.184 0.000 1.172 59 P CA 0.290 63.511 63.100 0.202 0.000 0.760 59 P CB 0.664 32.525 31.700 0.268 0.000 0.773 60 A N 4.913 127.778 122.820 0.074 0.000 2.225 60 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 60 A C 1.922 179.494 177.584 -0.019 0.000 1.164 60 A CA 0.994 53.052 52.037 0.034 0.000 0.710 60 A CB -0.742 18.262 19.000 0.008 0.000 0.780 60 A HN 0.656 nan 8.150 nan 0.000 0.473 61 R N -1.758 118.689 120.500 -0.089 0.000 2.189 61 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 61 R C -0.485 175.619 176.300 -0.327 0.000 1.074 61 R CA 0.375 56.332 56.100 -0.237 0.000 0.991 61 R CB -0.469 29.621 30.300 -0.349 0.000 0.883 61 R HN 0.334 nan 8.270 nan 0.000 0.457 62 F N 2.350 122.247 119.950 -0.087 0.000 2.438 62 F HA 0.207 4.734 4.527 -0.000 0.000 0.360 62 F C 0.074 175.786 175.800 -0.148 0.000 1.118 62 F CA -0.166 57.748 58.000 -0.142 0.000 1.164 62 F CB 1.300 40.225 39.000 -0.125 0.000 1.131 62 F HN -0.094 nan 8.300 nan 0.000 0.527 63 S N 2.367 118.041 115.700 -0.043 0.000 2.429 63 S HA 0.592 5.062 4.470 -0.000 0.000 0.302 63 S C 0.346 174.877 174.600 -0.115 0.000 1.115 63 S CA -0.833 57.325 58.200 -0.071 0.000 1.095 63 S CB 1.319 64.465 63.200 -0.089 0.000 0.987 63 S HN 0.802 nan 8.310 nan 0.000 0.474 64 G N 1.573 110.330 108.800 -0.071 0.000 2.329 64 G HA2 0.511 4.471 3.960 -0.000 0.000 0.309 64 G HA3 0.511 4.471 3.960 -0.000 0.000 0.309 64 G C -0.411 174.499 174.900 0.017 0.000 1.110 64 G CA -0.388 44.684 45.100 -0.047 0.000 0.923 64 G HN 0.598 nan 8.290 nan 0.000 0.430 65 S N 1.523 117.251 115.700 0.047 0.000 2.570 65 S HA 0.948 5.418 4.470 -0.000 0.000 0.286 65 S C 0.026 174.704 174.600 0.130 0.000 1.099 65 S CA 0.492 58.728 58.200 0.060 0.000 0.913 65 S CB 1.652 64.850 63.200 -0.002 0.000 1.085 65 S HN 2.311 nan 8.310 nan 0.000 0.480 66 G N 0.971 109.785 108.800 0.023 0.000 2.392 66 G HA2 0.388 4.348 3.960 -0.000 0.000 0.677 66 G HA3 0.388 4.348 3.960 -0.000 0.000 0.677 66 G C -0.672 174.042 174.900 -0.309 0.000 1.334 66 G CA -0.095 44.895 45.100 -0.184 0.000 0.961 66 G HN 1.784 nan 8.290 nan 0.000 0.616 67 S N -0.561 114.723 115.700 -0.692 0.000 2.658 67 S HA 0.709 5.178 4.470 -0.000 0.000 0.312 67 S C 0.751 175.078 174.600 -0.455 0.000 1.006 67 S CA 1.337 59.265 58.200 -0.454 0.000 0.855 67 S CB 0.680 63.800 63.200 -0.133 0.000 1.053 67 S HN 3.068 nan 8.310 nan 0.000 0.455 68 G N 3.375 112.015 108.800 -0.267 0.000 3.700 68 G HA2 0.218 4.178 3.960 -0.000 0.000 0.211 68 G HA3 0.218 4.178 3.960 -0.000 0.000 0.211 68 G C 0.462 175.351 174.900 -0.018 0.000 1.777 68 G CA 0.747 45.781 45.100 -0.109 0.000 1.460 68 G HN 2.107 nan 8.290 nan 0.000 0.615 69 A N -0.300 122.442 122.820 -0.131 0.000 2.574 69 A HA 0.634 4.954 4.320 -0.000 0.000 0.246 69 A C -0.108 177.479 177.584 0.004 0.000 1.025 69 A CA 1.555 53.629 52.037 0.062 0.000 1.043 69 A CB 0.493 19.523 19.000 0.050 0.000 1.177 69 A HN 1.287 nan 8.150 nan 0.000 0.526 70 E N -0.048 119.977 120.200 -0.292 0.000 2.373 70 E HA 0.663 5.013 4.350 -0.000 0.000 0.251 70 E C -1.453 174.910 176.600 -0.396 0.000 0.923 70 E CA -0.221 56.070 56.400 -0.181 0.000 0.798 70 E CB 0.235 29.853 29.700 -0.135 0.000 1.303 70 E HN 0.169 nan 8.360 nan 0.000 0.412 71 F N 1.489 121.531 119.950 0.153 0.000 2.575 71 F HA 0.746 5.273 4.527 -0.000 0.000 0.330 71 F C 0.113 176.098 175.800 0.307 0.000 1.056 71 F CA -0.772 57.375 58.000 0.246 0.000 0.964 71 F CB 2.715 41.916 39.000 0.335 0.000 1.258 71 F HN 0.159 nan 8.300 nan 0.000 0.484 72 T N 3.218 118.010 114.554 0.396 0.000 3.237 72 T HA 0.262 4.612 4.350 -0.000 0.000 0.319 72 T C -1.503 173.051 174.700 -0.244 0.000 1.037 72 T CA -0.463 61.691 62.100 0.089 0.000 1.048 72 T CB 1.351 70.231 68.868 0.019 0.000 1.081 72 T HN 0.526 nan 8.240 nan 0.000 0.455 73 L N 5.143 125.908 121.223 -0.763 0.000 2.353 73 L HA 0.423 4.763 4.340 -0.000 0.000 0.269 73 L C -0.258 176.293 176.870 -0.532 0.000 1.085 73 L CA -0.226 54.032 54.840 -0.970 0.000 0.938 73 L CB -0.439 40.445 42.059 -1.958 0.000 1.312 73 L HN 0.730 nan 8.230 nan 0.000 0.429 74 T N 3.481 117.849 114.554 -0.311 0.000 2.856 74 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 74 T C 0.194 174.765 174.700 -0.215 0.000 0.980 74 T CA -0.377 61.592 62.100 -0.219 0.000 1.091 74 T CB 1.707 70.488 68.868 -0.145 0.000 0.936 74 T HN 0.434 nan 8.240 nan 0.000 0.503 75 I N 2.181 122.614 120.570 -0.229 0.000 2.389 75 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 75 I C 1.025 177.003 176.117 -0.231 0.000 0.999 75 I CA -0.713 60.404 61.300 -0.306 0.000 1.129 75 I CB 1.889 39.639 38.000 -0.418 0.000 1.288 75 I HN 0.641 nan 8.210 nan 0.000 0.444 76 S N 2.804 118.372 115.700 -0.220 0.000 2.446 76 S HA -0.129 4.341 4.470 -0.000 0.000 0.200 76 S C 0.987 175.503 174.600 -0.141 0.000 1.248 76 S CA 0.670 58.778 58.200 -0.154 0.000 1.813 76 S CB -0.105 63.015 63.200 -0.132 0.000 0.870 76 S HN 0.679 nan 8.310 nan 0.000 0.371 77 S N 1.831 117.450 115.700 -0.135 0.000 3.363 77 S HA 0.339 4.808 4.470 -0.000 0.000 0.267 77 S C -0.096 174.431 174.600 -0.123 0.000 1.288 77 S CA -0.386 57.751 58.200 -0.105 0.000 0.948 77 S CB -1.155 61.999 63.200 -0.078 0.000 1.397 77 S HN 0.381 nan 8.310 nan 0.000 0.493 78 L N 3.990 125.139 121.223 -0.125 0.000 2.613 78 L HA -0.054 4.286 4.340 -0.000 0.000 0.304 78 L C 0.300 177.134 176.870 -0.059 0.000 1.266 78 L CA 0.936 55.711 54.840 -0.109 0.000 0.868 78 L CB 0.398 42.429 42.059 -0.048 0.000 1.111 78 L HN 0.557 nan 8.230 nan 0.000 0.515 79 Q N 1.957 121.745 119.800 -0.020 0.000 2.399 79 Q HA 0.247 4.587 4.340 -0.000 0.000 0.276 79 Q C 0.895 176.941 176.000 0.076 0.000 1.098 79 Q CA -0.455 55.360 55.803 0.020 0.000 0.827 79 Q CB 2.065 30.817 28.738 0.024 0.000 1.386 79 Q HN 0.830 nan 8.270 nan 0.000 0.443 80 S N 1.236 116.967 115.700 0.052 0.000 2.381 80 S HA -0.268 4.202 4.470 -0.000 0.000 0.230 80 S C 1.386 176.081 174.600 0.158 0.000 1.052 80 S CA 2.283 60.511 58.200 0.048 0.000 1.068 80 S CB -0.187 63.014 63.200 0.003 0.000 0.918 80 S HN 0.720 nan 8.310 nan 0.000 0.448 81 E N 1.039 121.348 120.200 0.183 0.000 2.418 81 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 81 E C 0.187 176.977 176.600 0.318 0.000 1.026 81 E CA 0.951 57.513 56.400 0.270 0.000 0.862 81 E CB -0.324 29.486 29.700 0.184 0.000 0.799 81 E HN 0.340 nan 8.360 nan 0.000 0.518 82 D N 1.205 121.786 120.400 0.301 0.000 2.338 82 D HA 0.025 4.665 4.640 -0.000 0.000 0.239 82 D C -0.197 176.309 176.300 0.344 0.000 1.095 82 D CA 0.139 54.358 54.000 0.365 0.000 0.888 82 D CB -0.437 40.533 40.800 0.283 0.000 0.899 82 D HN 0.320 nan 8.370 nan 0.000 0.525 83 F N 0.659 120.671 119.950 0.104 0.000 2.420 83 F HA 0.637 5.164 4.527 -0.000 0.000 0.352 83 F C -0.100 175.685 175.800 -0.026 0.000 1.108 83 F CA -1.344 56.685 58.000 0.049 0.000 1.162 83 F CB 0.767 39.779 39.000 0.019 0.000 1.118 83 F HN -0.071 nan 8.300 nan 0.000 0.510 84 A N 3.085 125.631 122.820 -0.456 0.000 2.441 84 A HA 0.550 4.869 4.320 -0.000 0.000 0.295 84 A C -1.837 175.396 177.584 -0.585 0.000 0.992 84 A CA -0.687 50.952 52.037 -0.663 0.000 0.603 84 A CB 0.098 18.689 19.000 -0.681 0.000 1.385 84 A HN 0.851 nan 8.150 nan 0.000 0.470 85 V N 0.585 120.202 119.914 -0.495 0.000 2.567 85 V HA 0.532 4.652 4.120 -0.000 0.000 0.289 85 V C -0.876 174.885 176.094 -0.556 0.000 1.049 85 V CA -0.110 61.940 62.300 -0.417 0.000 0.969 85 V CB 1.036 32.666 31.823 -0.323 0.000 0.995 85 V HN 0.679 nan 8.190 nan 0.000 0.471 86 Y N 2.905 123.125 120.300 -0.134 0.000 2.409 86 Y HA 0.657 5.207 4.550 -0.000 0.000 0.339 86 Y C -0.528 175.338 175.900 -0.056 0.000 1.033 86 Y CA -0.761 57.368 58.100 0.048 0.000 1.094 86 Y CB 1.601 40.180 38.460 0.199 0.000 1.210 86 Y HN 0.499 nan 8.280 nan 0.000 0.456 87 Y N 1.226 121.821 120.300 0.491 0.000 2.462 87 Y HA 0.547 5.097 4.550 -0.000 0.000 0.346 87 Y C -0.334 175.707 175.900 0.236 0.000 0.976 87 Y CA -1.512 56.787 58.100 0.332 0.000 1.044 87 Y CB 1.626 40.234 38.460 0.247 0.000 1.230 87 Y HN 0.727 nan 8.280 nan 0.000 0.455 88 c N 1.907 120.557 118.600 0.083 0.000 2.382 88 c HA 0.747 5.317 4.570 -0.000 0.000 0.327 88 c C -0.592 173.456 174.090 -0.070 0.000 1.250 88 c CA -0.853 55.197 56.329 -0.465 0.000 1.707 88 c CB 1.048 42.870 42.510 -1.145 0.000 2.272 88 c HN 0.860 nan 8.230 nan 0.000 0.506 89 Q N 2.080 121.814 119.800 -0.110 0.000 2.337 89 Q HA 0.367 4.707 4.340 -0.000 0.000 0.266 89 Q C -1.090 174.743 176.000 -0.277 0.000 1.023 89 Q CA -0.124 55.544 55.803 -0.224 0.000 0.829 89 Q CB 1.785 30.501 28.738 -0.037 0.000 1.306 89 Q HN 0.905 nan 8.270 nan 0.000 0.449 90 Q N 3.631 123.240 119.800 -0.319 0.000 2.271 90 Q HA 0.164 4.504 4.340 -0.000 0.000 0.258 90 Q C -1.709 174.139 176.000 -0.253 0.000 0.936 90 Q CA -0.367 55.252 55.803 -0.308 0.000 0.909 90 Q CB 0.803 29.416 28.738 -0.207 0.000 1.253 90 Q HN 0.800 nan 8.270 nan 0.000 0.440 91 Y N 2.899 122.950 120.300 -0.415 0.000 2.779 91 Y HA 0.386 4.936 4.550 -0.000 0.000 0.271 91 Y C -0.022 175.693 175.900 -0.308 0.000 0.940 91 Y CA -0.642 56.974 58.100 -0.808 0.000 1.112 91 Y CB -0.300 37.389 38.460 -1.284 0.000 1.200 91 Y HN 0.626 nan 8.280 nan 0.000 0.643 92 N N 1.251 119.859 118.700 -0.153 0.000 2.454 92 N HA -0.075 4.664 4.740 -0.000 0.000 0.177 92 N C -0.229 175.382 175.510 0.168 0.000 1.049 92 N CA 0.438 53.465 53.050 -0.040 0.000 0.887 92 N CB 0.133 38.552 38.487 -0.114 0.000 1.095 92 N HN 0.594 nan 8.380 nan 0.000 0.446 93 N N 0.447 119.275 118.700 0.213 0.000 2.371 93 N HA -0.095 4.645 4.740 -0.000 0.000 0.243 93 N C -0.560 175.163 175.510 0.355 0.000 1.287 93 N CA 0.066 53.245 53.050 0.214 0.000 0.911 93 N CB 0.080 38.640 38.487 0.121 0.000 1.142 93 N HN 0.330 nan 8.380 nan 0.000 0.451 94 W N 1.091 122.431 121.300 0.067 0.000 2.288 94 W HA 0.252 4.912 4.660 -0.000 0.000 0.287 94 W C -1.145 175.381 176.519 0.011 0.000 1.046 94 W CA -0.387 56.984 57.345 0.045 0.000 1.074 94 W CB 0.038 29.539 29.460 0.068 0.000 0.955 94 W HN 0.783 nan 8.180 nan 0.000 0.277 95 R N 3.929 124.097 120.500 -0.553 0.000 2.411 95 R HA -0.129 4.211 4.340 -0.000 0.000 0.295 95 R C -1.597 174.656 176.300 -0.079 0.000 1.023 95 R CA -0.070 55.860 56.100 -0.283 0.000 0.593 95 R CB -1.876 28.327 30.300 -0.161 0.000 1.593 95 R HN 0.205 nan 8.270 nan 0.000 0.366 96 Y N 0.745 121.001 120.300 -0.073 0.000 2.304 96 Y HA 0.422 4.972 4.550 -0.000 0.000 0.327 96 Y C 1.533 177.327 175.900 -0.177 0.000 1.209 96 Y CA -0.447 57.580 58.100 -0.121 0.000 1.299 96 Y CB 0.934 39.316 38.460 -0.131 0.000 1.249 96 Y HN 0.288 nan 8.280 nan 0.000 0.519 97 T N -0.536 113.979 114.554 -0.065 0.000 2.906 97 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 97 T C -0.988 173.554 174.700 -0.263 0.000 1.061 97 T CA -0.849 61.194 62.100 -0.095 0.000 1.000 97 T CB 1.447 70.304 68.868 -0.018 0.000 1.103 97 T HN 0.211 nan 8.240 nan 0.000 0.486 98 F N 0.286 120.234 119.950 -0.003 0.000 2.497 98 F HA 0.719 5.245 4.527 -0.000 0.000 0.331 98 F C 1.308 177.130 175.800 0.037 0.000 1.060 98 F CA -0.347 57.645 58.000 -0.012 0.000 0.989 98 F CB 1.427 40.371 39.000 -0.093 0.000 1.245 98 F HN 0.999 nan 8.300 nan 0.000 0.486 99 G N 0.066 109.058 108.800 0.321 0.000 2.621 99 G HA2 0.234 4.194 3.960 -0.000 0.000 0.271 99 G HA3 0.234 4.194 3.960 -0.000 0.000 0.271 99 G C 0.088 175.178 174.900 0.317 0.000 1.236 99 G CA -0.194 45.044 45.100 0.230 0.000 0.958 99 G HN 0.563 nan 8.290 nan 0.000 0.512 100 Q N -1.055 118.877 119.800 0.220 0.000 2.424 100 Q HA 0.363 4.702 4.340 -0.000 0.000 0.204 100 Q C 1.031 177.146 176.000 0.192 0.000 0.933 100 Q CA 1.121 57.054 55.803 0.217 0.000 0.929 100 Q CB 0.026 28.842 28.738 0.131 0.000 1.037 100 Q HN 1.298 nan 8.270 nan 0.000 0.511 101 G N -1.629 107.208 108.800 0.062 0.000 2.408 101 G HA2 0.054 4.014 3.960 -0.000 0.000 0.682 101 G HA3 0.054 4.014 3.960 -0.000 0.000 0.682 101 G C -1.029 173.819 174.900 -0.087 0.000 1.303 101 G CA -0.524 44.415 45.100 -0.268 0.000 0.966 101 G HN 0.050 nan 8.290 nan 0.000 0.560 102 T N 0.414 114.897 114.554 -0.120 0.000 3.767 102 T HA 0.439 4.789 4.350 -0.000 0.000 0.360 102 T C -0.413 174.292 174.700 0.008 0.000 1.181 102 T CA -0.786 61.331 62.100 0.028 0.000 1.110 102 T CB 1.575 70.535 68.868 0.154 0.000 1.201 102 T HN 0.693 nan 8.240 nan 0.000 0.474 103 R N 2.402 122.916 120.500 0.024 0.000 2.221 103 R HA 0.407 4.747 4.340 -0.000 0.000 0.327 103 R C -0.758 175.603 176.300 0.102 0.000 1.033 103 R CA -0.839 55.276 56.100 0.025 0.000 0.887 103 R CB 0.746 31.067 30.300 0.036 0.000 1.057 103 R HN 0.395 nan 8.270 nan 0.000 0.455 104 L N 5.000 126.293 121.223 0.117 0.000 2.397 104 L HA 0.184 4.524 4.340 -0.000 0.000 0.263 104 L C 0.202 177.183 176.870 0.185 0.000 1.136 104 L CA 0.204 55.160 54.840 0.194 0.000 1.019 104 L CB 0.342 42.602 42.059 0.335 0.000 1.352 104 L HN 0.539 nan 8.230 nan 0.000 0.420 105 E N 3.980 124.284 120.200 0.173 0.000 2.319 105 E HA 0.291 4.641 4.350 -0.000 0.000 0.268 105 E C -0.620 176.033 176.600 0.089 0.000 1.050 105 E CA -0.788 55.718 56.400 0.178 0.000 0.878 105 E CB 1.096 30.941 29.700 0.240 0.000 1.066 105 E HN 0.561 nan 8.360 nan 0.000 0.406 106 I N 1.969 122.533 120.570 -0.010 0.000 2.416 106 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 106 I C 0.327 176.269 176.117 -0.291 0.000 1.051 106 I CA -0.549 60.680 61.300 -0.119 0.000 1.375 106 I CB 0.457 38.352 38.000 -0.176 0.000 1.407 106 I HN 0.360 nan 8.210 nan 0.000 0.516 107 K N 8.100 128.374 120.400 -0.210 0.000 2.201 107 K HA 0.471 4.791 4.320 -0.000 0.000 0.278 107 K C -0.212 176.197 176.600 -0.318 0.000 1.027 107 K CA -0.586 55.532 56.287 -0.282 0.000 0.909 107 K CB 1.057 33.592 32.500 0.059 0.000 1.062 107 K HN 0.911 nan 8.250 nan 0.000 0.465 108 R N 0.836 121.018 120.500 -0.529 0.000 3.315 108 R HA 0.362 4.702 4.340 -0.000 0.000 0.239 108 R C -0.836 175.543 176.300 0.131 0.000 1.532 108 R CA -0.841 55.144 56.100 -0.191 0.000 1.033 108 R CB -0.126 30.012 30.300 -0.270 0.000 1.586 108 R HN 0.562 nan 8.270 nan 0.000 0.512 109 T N -0.358 114.269 114.554 0.120 0.000 2.851 109 T HA 0.258 4.608 4.350 -0.000 0.000 0.298 109 T C 0.594 175.453 174.700 0.265 0.000 0.977 109 T CA -0.781 61.419 62.100 0.167 0.000 1.126 109 T CB 0.990 69.909 68.868 0.086 0.000 0.916 109 T HN 0.311 nan 8.240 nan 0.000 0.529 110 V N 3.101 123.129 119.914 0.191 0.000 2.484 110 V HA 0.303 4.423 4.120 -0.000 0.000 0.276 110 V C 1.018 177.177 176.094 0.109 0.000 0.976 110 V CA 0.025 62.383 62.300 0.098 0.000 1.141 110 V CB -1.800 30.006 31.823 -0.029 0.000 0.975 110 V HN 1.149 nan 8.190 nan 0.000 0.466 111 A N 5.270 128.216 122.820 0.210 0.000 2.292 111 A HA 0.837 5.157 4.320 -0.000 0.000 0.319 111 A C 0.449 178.210 177.584 0.295 0.000 1.206 111 A CA -0.126 52.039 52.037 0.214 0.000 0.835 111 A CB 0.995 20.131 19.000 0.228 0.000 1.164 111 A HN 1.143 nan 8.150 nan 0.000 0.505 112 A N 3.847 126.783 122.820 0.193 0.000 2.351 112 A HA 0.690 5.010 4.320 -0.000 0.000 0.257 112 A C -2.347 175.381 177.584 0.241 0.000 1.087 112 A CA -1.355 50.810 52.037 0.212 0.000 0.798 112 A CB -0.106 18.943 19.000 0.082 0.000 1.033 112 A HN 0.642 nan 8.150 nan 0.000 0.488 113 P HA 0.248 nan 4.420 nan 0.000 0.290 113 P C -0.705 176.595 177.300 -0.001 0.000 1.276 113 P CA -0.293 62.796 63.100 -0.018 0.000 0.808 113 P CB 1.403 32.813 31.700 -0.483 0.000 0.966 114 S N 1.917 117.667 115.700 0.084 0.000 2.592 114 S HA 0.267 4.736 4.470 -0.000 0.000 0.305 114 S C 0.377 175.026 174.600 0.082 0.000 1.118 114 S CA -0.759 57.481 58.200 0.066 0.000 1.075 114 S CB -0.486 62.825 63.200 0.185 0.000 1.107 114 S HN 0.222 nan 8.310 nan 0.000 0.503 115 V N 3.820 123.686 119.914 -0.080 0.000 2.493 115 V HA 0.164 4.284 4.120 -0.000 0.000 0.292 115 V C -0.456 175.515 176.094 -0.204 0.000 1.016 115 V CA 0.194 62.450 62.300 -0.074 0.000 1.097 115 V CB -1.095 30.643 31.823 -0.141 0.000 0.947 115 V HN 0.726 nan 8.190 nan 0.000 0.479 116 F N 5.285 125.138 119.950 -0.163 0.000 2.403 116 F HA 0.538 5.065 4.527 -0.000 0.000 0.355 116 F C -0.080 175.441 175.800 -0.464 0.000 1.119 116 F CA -0.941 56.849 58.000 -0.349 0.000 1.007 116 F CB 1.530 40.294 39.000 -0.393 0.000 1.194 116 F HN 0.342 nan 8.300 nan 0.000 0.443 117 I N 4.668 125.055 120.570 -0.305 0.000 2.315 117 I HA 0.443 4.612 4.170 -0.000 0.000 0.291 117 I C -1.393 174.482 176.117 -0.403 0.000 1.006 117 I CA -0.398 60.787 61.300 -0.192 0.000 1.265 117 I CB -0.070 37.923 38.000 -0.012 0.000 1.387 117 I HN 0.262 nan 8.210 nan 0.000 0.475 118 F N 9.429 129.379 119.950 0.001 0.000 2.411 118 F HA 0.565 5.092 4.527 -0.000 0.000 0.352 118 F C -1.991 173.661 175.800 -0.246 0.000 1.123 118 F CA -2.221 55.723 58.000 -0.093 0.000 1.044 118 F CB 0.954 39.941 39.000 -0.022 0.000 1.135 118 F HN 0.383 nan 8.300 nan 0.000 0.461 119 P HA 0.165 nan 4.420 nan 0.000 0.274 119 P C -2.684 174.550 177.300 -0.111 0.000 1.246 119 P CA -1.709 61.131 63.100 -0.434 0.000 0.795 119 P CB 0.366 31.747 31.700 -0.530 0.000 1.006 120 P HA 0.031 nan 4.420 nan 0.000 0.275 120 P C 0.278 177.534 177.300 -0.074 0.000 1.276 120 P CA 0.144 63.150 63.100 -0.156 0.000 0.782 120 P CB 0.158 31.616 31.700 -0.403 0.000 0.851 121 S N 3.237 118.906 115.700 -0.052 0.000 2.593 121 S HA -0.075 4.395 4.470 -0.000 0.000 0.300 121 S C 1.302 175.893 174.600 -0.015 0.000 1.267 121 S CA -0.025 58.163 58.200 -0.020 0.000 1.065 121 S CB -0.289 62.892 63.200 -0.030 0.000 0.807 121 S HN 0.351 nan 8.310 nan 0.000 0.499 122 D N 3.435 123.847 120.400 0.019 0.000 2.158 122 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 122 D C 1.665 177.969 176.300 0.006 0.000 0.995 122 D CA 1.653 55.670 54.000 0.028 0.000 0.846 122 D CB -0.159 40.669 40.800 0.046 0.000 0.941 122 D HN 0.901 nan 8.370 nan 0.000 0.456 123 E N 0.576 120.775 120.200 -0.002 0.000 2.085 123 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 123 E C 2.070 178.657 176.600 -0.023 0.000 0.994 123 E CA 0.970 57.364 56.400 -0.010 0.000 0.801 123 E CB 0.052 29.744 29.700 -0.013 0.000 0.743 123 E HN 0.181 nan 8.360 nan 0.000 0.453 124 Q N 0.270 120.047 119.800 -0.038 0.000 2.167 124 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 124 Q C 2.251 178.213 176.000 -0.064 0.000 0.970 124 Q CA 0.807 56.576 55.803 -0.057 0.000 0.855 124 Q CB 0.009 28.700 28.738 -0.079 0.000 0.911 124 Q HN 0.332 nan 8.270 nan 0.000 0.438 125 L N 1.121 122.308 121.223 -0.059 0.000 2.156 125 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 125 L C 1.974 178.835 176.870 -0.016 0.000 1.095 125 L CA 1.579 56.388 54.840 -0.051 0.000 0.770 125 L CB -0.164 41.883 42.059 -0.021 0.000 0.914 125 L HN 0.022 nan 8.230 nan 0.000 0.439 126 K N -1.148 119.247 120.400 -0.007 0.000 2.211 126 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 126 K C 2.047 178.642 176.600 -0.008 0.000 1.050 126 K CA 1.101 57.388 56.287 0.000 0.000 0.945 126 K CB -0.098 32.404 32.500 0.002 0.000 0.732 126 K HN 0.311 nan 8.250 nan 0.000 0.451 127 S N -0.183 115.505 115.700 -0.019 0.000 2.378 127 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 127 S C 1.727 176.316 174.600 -0.019 0.000 1.037 127 S CA 1.678 59.864 58.200 -0.022 0.000 1.069 127 S CB -0.181 62.999 63.200 -0.034 0.000 1.006 127 S HN 0.634 nan 8.310 nan 0.000 0.423 128 G N -0.386 108.399 108.800 -0.025 0.000 4.226 128 G HA2 0.125 4.085 3.960 -0.000 0.000 0.220 128 G HA3 0.125 4.085 3.960 -0.000 0.000 0.220 128 G C 0.117 175.000 174.900 -0.028 0.000 0.817 128 G CA 0.293 45.382 45.100 -0.019 0.000 0.879 128 G HN 0.796 nan 8.290 nan 0.000 0.669 129 T N -1.908 112.615 114.554 -0.052 0.000 2.804 129 T HA 0.874 5.224 4.350 -0.000 0.000 0.290 129 T C -0.731 173.883 174.700 -0.143 0.000 1.099 129 T CA -0.059 61.994 62.100 -0.078 0.000 1.011 129 T CB 2.223 71.045 68.868 -0.076 0.000 1.291 129 T HN 1.539 nan 8.240 nan 0.000 0.523 130 A N 0.529 123.220 122.820 -0.216 0.000 2.422 130 A HA 0.765 5.085 4.320 -0.000 0.000 0.302 130 A C -0.579 176.802 177.584 -0.340 0.000 1.041 130 A CA -0.826 50.974 52.037 -0.394 0.000 0.708 130 A CB 1.655 20.166 19.000 -0.815 0.000 1.257 130 A HN 0.831 nan 8.150 nan 0.000 0.414 131 S N 1.022 116.541 115.700 -0.303 0.000 2.707 131 S HA 0.470 4.940 4.470 -0.000 0.000 0.312 131 S C -0.651 173.831 174.600 -0.196 0.000 1.116 131 S CA -0.449 57.616 58.200 -0.225 0.000 1.078 131 S CB 1.278 64.393 63.200 -0.143 0.000 0.997 131 S HN 0.643 nan 8.310 nan 0.000 0.477 132 V N 4.019 123.796 119.914 -0.229 0.000 2.364 132 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 132 V C -0.048 176.077 176.094 0.052 0.000 1.036 132 V CA -0.600 61.635 62.300 -0.109 0.000 0.880 132 V CB 1.163 32.891 31.823 -0.160 0.000 0.991 132 V HN 0.653 nan 8.190 nan 0.000 0.460 133 V N 4.575 124.610 119.914 0.202 0.000 2.370 133 V HA 0.229 4.348 4.120 -0.000 0.000 0.279 133 V C 0.298 176.659 176.094 0.445 0.000 1.029 133 V CA -0.403 62.092 62.300 0.324 0.000 0.870 133 V CB 1.449 33.428 31.823 0.259 0.000 0.984 133 V HN 1.019 nan 8.190 nan 0.000 0.451 134 c N 7.735 126.612 118.600 0.460 0.000 2.503 134 c HA 0.498 5.068 4.570 -0.000 0.000 0.356 134 c C 0.280 174.473 174.090 0.172 0.000 1.168 134 c CA -0.801 55.681 56.329 0.254 0.000 1.655 134 c CB -1.594 40.917 42.510 0.002 0.000 1.660 134 c HN 0.941 nan 8.230 nan 0.000 0.484 135 L N 3.095 124.473 121.223 0.257 0.000 2.503 135 L HA 0.257 4.597 4.340 -0.000 0.000 0.287 135 L C -0.920 176.048 176.870 0.162 0.000 1.252 135 L CA 0.612 55.592 54.840 0.234 0.000 0.835 135 L CB 0.495 42.742 42.059 0.314 0.000 1.099 135 L HN 0.516 nan 8.230 nan 0.000 0.516 136 L N 4.332 125.637 121.223 0.137 0.000 2.490 136 L HA 0.387 4.727 4.340 -0.000 0.000 0.256 136 L C -0.503 176.481 176.870 0.191 0.000 1.089 136 L CA -0.049 54.808 54.840 0.029 0.000 0.916 136 L CB 0.894 42.810 42.059 -0.239 0.000 1.188 136 L HN 0.561 nan 8.230 nan 0.000 0.476 137 N N 1.503 120.344 118.700 0.235 0.000 2.508 137 N HA 0.199 4.939 4.740 -0.000 0.000 0.264 137 N C -0.294 175.432 175.510 0.360 0.000 1.216 137 N CA 0.000 53.206 53.050 0.260 0.000 0.943 137 N CB 0.342 38.931 38.487 0.169 0.000 1.113 137 N HN 0.410 nan 8.380 nan 0.000 0.447 138 N N 0.931 119.817 118.700 0.310 0.000 2.665 138 N HA -0.221 4.519 4.740 -0.000 0.000 0.306 138 N C -1.342 174.411 175.510 0.406 0.000 1.244 138 N CA 0.976 54.179 53.050 0.255 0.000 0.715 138 N CB -1.190 37.385 38.487 0.147 0.000 1.011 138 N HN 0.456 nan 8.380 nan 0.000 0.547 139 F N -0.923 119.100 119.950 0.121 0.000 2.686 139 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 139 F C -1.225 174.748 175.800 0.288 0.000 1.128 139 F CA -1.734 56.384 58.000 0.196 0.000 0.946 139 F CB 1.308 40.387 39.000 0.132 0.000 1.336 139 F HN 0.230 nan 8.300 nan 0.000 0.457 140 Y N 0.800 121.289 120.300 0.316 0.000 2.479 140 Y HA 0.653 5.202 4.550 -0.000 0.000 0.338 140 Y C -3.189 172.971 175.900 0.434 0.000 1.055 140 Y CA -2.650 55.569 58.100 0.199 0.000 1.023 140 Y CB 2.959 41.443 38.460 0.041 0.000 1.287 140 Y HN 0.409 nan 8.280 nan 0.000 0.447 141 P HA 0.190 nan 4.420 nan 0.000 0.270 141 P C 0.111 177.513 177.300 0.170 0.000 1.242 141 P CA 0.366 63.362 63.100 -0.174 0.000 0.768 141 P CB 0.628 32.221 31.700 -0.177 0.000 0.820 142 R N 2.413 122.982 120.500 0.115 0.000 2.332 142 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 142 R C -0.114 176.204 176.300 0.030 0.000 1.160 142 R CA 1.034 57.048 56.100 -0.144 0.000 1.020 142 R CB -0.089 29.877 30.300 -0.556 0.000 0.859 142 R HN 0.539 nan 8.270 nan 0.000 0.478 143 E N 0.171 120.426 120.200 0.093 0.000 2.081 143 E HA 0.182 4.532 4.350 -0.000 0.000 0.270 143 E C -0.891 175.811 176.600 0.171 0.000 1.180 143 E CA 0.223 56.689 56.400 0.110 0.000 0.926 143 E CB 1.349 31.107 29.700 0.095 0.000 1.035 143 E HN 0.225 nan 8.360 nan 0.000 0.418 144 A N 4.209 127.095 122.820 0.110 0.000 2.745 144 A HA 0.253 4.573 4.320 -0.000 0.000 0.301 144 A C -0.394 177.181 177.584 -0.014 0.000 1.188 144 A CA -0.888 51.155 52.037 0.010 0.000 0.746 144 A CB 0.407 19.309 19.000 -0.164 0.000 1.207 144 A HN 0.395 nan 8.150 nan 0.000 0.432 145 K N 2.242 122.642 120.400 -0.000 0.000 2.412 145 K HA 0.427 4.747 4.320 -0.000 0.000 0.284 145 K C -0.828 175.733 176.600 -0.064 0.000 1.046 145 K CA 0.153 56.430 56.287 -0.017 0.000 0.999 145 K CB 0.450 32.949 32.500 -0.002 0.000 0.941 145 K HN 0.371 nan 8.250 nan 0.000 0.474 146 V N 4.612 124.477 119.914 -0.082 0.000 2.628 146 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 146 V C -0.576 175.423 176.094 -0.158 0.000 1.045 146 V CA -0.795 61.408 62.300 -0.161 0.000 0.905 146 V CB 1.844 33.541 31.823 -0.211 0.000 0.997 146 V HN 0.826 nan 8.190 nan 0.000 0.436 147 Q N 2.133 121.802 119.800 -0.219 0.000 2.356 147 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 147 Q C -1.770 174.108 176.000 -0.203 0.000 1.058 147 Q CA -0.455 55.269 55.803 -0.132 0.000 0.802 147 Q CB 2.949 31.657 28.738 -0.051 0.000 1.303 147 Q HN 0.737 nan 8.270 nan 0.000 0.444 148 W N 2.658 123.979 121.300 0.036 0.000 2.291 148 W HA 0.370 5.030 4.660 -0.000 0.000 0.312 148 W C -0.163 176.382 176.519 0.043 0.000 1.061 148 W CA -0.478 56.899 57.345 0.054 0.000 1.296 148 W CB 1.082 30.577 29.460 0.059 0.000 1.223 148 W HN 0.163 nan 8.180 nan 0.000 0.421 149 K N 3.243 123.822 120.400 0.298 0.000 2.339 149 K HA 0.431 4.750 4.320 -0.000 0.000 0.264 149 K C -0.847 175.856 176.600 0.171 0.000 0.986 149 K CA -0.767 55.621 56.287 0.167 0.000 0.866 149 K CB 1.821 34.367 32.500 0.076 0.000 1.103 149 K HN 0.119 nan 8.250 nan 0.000 0.441 150 V N 4.123 124.085 119.914 0.080 0.000 2.333 150 V HA 0.063 4.183 4.120 -0.000 0.000 0.274 150 V C -0.149 175.830 176.094 -0.192 0.000 1.028 150 V CA -0.549 61.728 62.300 -0.038 0.000 0.851 150 V CB 0.802 32.532 31.823 -0.155 0.000 1.000 150 V HN 0.871 nan 8.190 nan 0.000 0.456 151 D N 4.488 124.761 120.400 -0.211 0.000 2.699 151 D HA -0.192 4.448 4.640 -0.000 0.000 0.239 151 D C 0.799 177.043 176.300 -0.094 0.000 1.136 151 D CA 0.834 54.733 54.000 -0.168 0.000 0.668 151 D CB -0.923 39.792 40.800 -0.141 0.000 1.060 151 D HN 0.865 nan 8.370 nan 0.000 0.429 152 N N -2.511 116.150 118.700 -0.064 0.000 2.708 152 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 152 N C 0.044 175.542 175.510 -0.021 0.000 1.123 152 N CA 1.371 54.402 53.050 -0.032 0.000 0.739 152 N CB -0.987 37.480 38.487 -0.034 0.000 1.113 152 N HN 0.607 nan 8.380 nan 0.000 0.561 153 A N 0.647 123.450 122.820 -0.028 0.000 2.252 153 A HA 0.379 4.699 4.320 -0.000 0.000 0.309 153 A C 1.207 178.802 177.584 0.018 0.000 1.285 153 A CA -0.432 51.595 52.037 -0.016 0.000 0.900 153 A CB 0.592 19.562 19.000 -0.049 0.000 1.157 153 A HN 0.275 nan 8.150 nan 0.000 0.536 154 L N 2.199 123.437 121.223 0.025 0.000 2.721 154 L HA -0.044 4.295 4.340 -0.000 0.000 0.241 154 L C 0.828 177.734 176.870 0.060 0.000 1.168 154 L CA 0.977 55.843 54.840 0.042 0.000 0.866 154 L CB -1.123 40.954 42.059 0.029 0.000 0.996 154 L HN 0.793 nan 8.230 nan 0.000 0.451 155 Q N 1.081 120.913 119.800 0.055 0.000 2.436 155 Q HA -0.072 4.268 4.340 -0.000 0.000 0.326 155 Q C 0.351 176.410 176.000 0.099 0.000 1.079 155 Q CA 0.602 56.442 55.803 0.062 0.000 1.049 155 Q CB 0.163 28.928 28.738 0.044 0.000 1.047 155 Q HN 0.452 nan 8.270 nan 0.000 0.386 156 S N 1.473 117.225 115.700 0.087 0.000 2.718 156 S HA 0.714 5.183 4.470 -0.000 0.000 0.294 156 S C 0.159 174.810 174.600 0.084 0.000 1.157 156 S CA -0.211 58.053 58.200 0.107 0.000 1.121 156 S CB 1.727 64.981 63.200 0.090 0.000 1.015 156 S HN 0.758 nan 8.310 nan 0.000 0.479 157 G N 2.769 111.619 108.800 0.083 0.000 3.364 157 G HA2 0.167 4.127 3.960 -0.000 0.000 0.137 157 G HA3 0.167 4.127 3.960 -0.000 0.000 0.137 157 G C -0.757 174.166 174.900 0.037 0.000 1.298 157 G CA -0.758 44.374 45.100 0.054 0.000 1.341 157 G HN 0.533 nan 8.290 nan 0.000 0.718 158 N N 2.019 120.723 118.700 0.007 0.000 2.484 158 N HA 0.405 5.145 4.740 -0.000 0.000 0.295 158 N C -0.559 174.905 175.510 -0.077 0.000 1.240 158 N CA 0.878 53.911 53.050 -0.029 0.000 1.085 158 N CB 0.198 38.660 38.487 -0.042 0.000 1.465 158 N HN 0.625 nan 8.380 nan 0.000 0.496 159 S N 0.510 116.198 115.700 -0.019 0.000 2.580 159 S HA 0.419 4.889 4.470 -0.000 0.000 0.281 159 S C -1.304 173.347 174.600 0.085 0.000 1.129 159 S CA -1.147 57.055 58.200 0.003 0.000 0.862 159 S CB 1.723 64.977 63.200 0.090 0.000 1.090 159 S HN 0.295 nan 8.310 nan 0.000 0.451 160 Q N 0.752 120.616 119.800 0.107 0.000 2.275 160 Q HA 0.343 4.683 4.340 -0.000 0.000 0.258 160 Q C -1.113 174.959 176.000 0.119 0.000 0.960 160 Q CA -0.358 55.504 55.803 0.099 0.000 0.801 160 Q CB 2.363 31.134 28.738 0.055 0.000 1.302 160 Q HN 0.786 nan 8.270 nan 0.000 0.433 161 E N 0.676 120.946 120.200 0.117 0.000 2.391 161 E HA 0.369 4.718 4.350 -0.000 0.000 0.255 161 E C -0.466 176.183 176.600 0.083 0.000 1.187 161 E CA -0.145 56.321 56.400 0.109 0.000 0.941 161 E CB 1.055 30.810 29.700 0.092 0.000 1.010 161 E HN 0.284 nan 8.360 nan 0.000 0.458 162 S N 0.826 116.577 115.700 0.084 0.000 2.325 162 S HA 0.176 4.646 4.470 -0.000 0.000 0.228 162 S C -0.990 173.655 174.600 0.076 0.000 0.942 162 S CA -0.635 57.605 58.200 0.067 0.000 1.070 162 S CB 0.131 63.368 63.200 0.062 0.000 1.232 162 S HN 0.239 nan 8.310 nan 0.000 0.405 163 V N 4.040 123.986 119.914 0.053 0.000 3.133 163 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 163 V C 1.225 177.349 176.094 0.050 0.000 1.084 163 V CA -0.042 62.287 62.300 0.048 0.000 1.089 163 V CB 1.568 33.361 31.823 -0.049 0.000 1.073 163 V HN 0.933 nan 8.190 nan 0.000 0.477 164 T N -0.267 114.337 114.554 0.083 0.000 2.948 164 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 164 T C -0.174 174.622 174.700 0.159 0.000 1.019 164 T CA -0.873 61.287 62.100 0.101 0.000 1.013 164 T CB 1.456 70.385 68.868 0.102 0.000 1.117 164 T HN 0.567 nan 8.240 nan 0.000 0.533 165 E N 0.540 120.832 120.200 0.154 0.000 2.435 165 E HA 0.113 4.463 4.350 -0.000 0.000 0.254 165 E C 0.037 176.803 176.600 0.278 0.000 1.289 165 E CA -0.318 56.214 56.400 0.220 0.000 0.983 165 E CB 0.360 30.169 29.700 0.180 0.000 1.010 165 E HN 0.665 nan 8.360 nan 0.000 0.509 166 Q N 1.128 121.096 119.800 0.280 0.000 2.352 166 Q HA 0.032 4.372 4.340 -0.000 0.000 0.260 166 Q C -0.803 175.119 176.000 -0.129 0.000 0.976 166 Q CA 0.273 56.041 55.803 -0.059 0.000 0.881 166 Q CB 0.525 29.240 28.738 -0.038 0.000 1.235 166 Q HN 0.186 nan 8.270 nan 0.000 0.419 167 D N 0.092 120.358 120.400 -0.223 0.000 2.425 167 D HA 0.153 4.793 4.640 -0.000 0.000 0.274 167 D C 0.711 176.856 176.300 -0.260 0.000 1.242 167 D CA 0.493 54.385 54.000 -0.181 0.000 1.060 167 D CB 0.399 41.111 40.800 -0.146 0.000 1.112 167 D HN 0.643 nan 8.370 nan 0.000 0.561 168 S N -0.849 114.730 115.700 -0.201 0.000 2.432 168 S HA 0.038 4.508 4.470 -0.000 0.000 0.203 168 S C 1.473 175.965 174.600 -0.180 0.000 0.987 168 S CA 0.115 58.185 58.200 -0.216 0.000 0.908 168 S CB -0.133 62.981 63.200 -0.144 0.000 0.883 168 S HN 0.125 nan 8.310 nan 0.000 0.577 169 K N 2.404 122.728 120.400 -0.126 0.000 1.963 169 K HA -0.098 4.222 4.320 -0.000 0.000 0.216 169 K C 2.078 178.610 176.600 -0.113 0.000 1.045 169 K CA 2.143 58.369 56.287 -0.102 0.000 0.954 169 K CB -1.199 31.260 32.500 -0.069 0.000 0.732 169 K HN 0.744 nan 8.250 nan 0.000 0.442 170 D N -0.032 120.305 120.400 -0.104 0.000 2.117 170 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 170 D C 0.019 176.220 176.300 -0.166 0.000 0.987 170 D CA 1.247 55.185 54.000 -0.104 0.000 0.829 170 D CB -0.176 40.581 40.800 -0.072 0.000 0.961 170 D HN 0.056 nan 8.370 nan 0.000 0.460 171 S N -0.941 114.625 115.700 -0.223 0.000 3.812 171 S HA -0.148 4.321 4.470 -0.000 0.000 0.341 171 S C 0.137 174.476 174.600 -0.434 0.000 1.057 171 S CA 0.745 58.748 58.200 -0.329 0.000 1.015 171 S CB -2.564 60.449 63.200 -0.312 0.000 0.893 171 S HN 0.876 nan 8.310 nan 0.000 0.476 172 T N -1.744 112.578 114.554 -0.387 0.000 2.905 172 T HA 0.838 5.188 4.350 -0.000 0.000 0.283 172 T C -0.526 173.833 174.700 -0.568 0.000 1.031 172 T CA -0.790 61.052 62.100 -0.430 0.000 1.002 172 T CB 1.146 69.933 68.868 -0.136 0.000 1.200 172 T HN 0.110 nan 8.240 nan 0.000 0.560 173 Y N -0.599 119.502 120.300 -0.332 0.000 2.587 173 Y HA 0.696 5.246 4.550 -0.000 0.000 0.337 173 Y C 0.245 175.873 175.900 -0.453 0.000 1.065 173 Y CA -1.360 56.467 58.100 -0.456 0.000 1.126 173 Y CB 2.298 40.365 38.460 -0.655 0.000 1.279 173 Y HN 0.706 nan 8.280 nan 0.000 0.489 174 S N 1.985 117.729 115.700 0.073 0.000 2.775 174 S HA 0.323 4.792 4.470 -0.000 0.000 0.277 174 S C -1.064 173.767 174.600 0.386 0.000 1.156 174 S CA -0.529 57.899 58.200 0.380 0.000 1.081 174 S CB 0.816 64.149 63.200 0.222 0.000 1.054 174 S HN 0.495 nan 8.310 nan 0.000 0.482 175 L N 2.508 124.102 121.223 0.618 0.000 2.475 175 L HA 0.709 5.049 4.340 -0.000 0.000 0.250 175 L C 0.322 177.313 176.870 0.201 0.000 1.224 175 L CA 0.716 55.756 54.840 0.333 0.000 0.821 175 L CB 1.115 43.339 42.059 0.274 0.000 1.141 175 L HN 0.640 nan 8.230 nan 0.000 0.494 176 S N 1.194 116.986 115.700 0.152 0.000 2.441 176 S HA 0.260 4.730 4.470 -0.000 0.000 0.187 176 S C -0.979 173.721 174.600 0.167 0.000 0.917 176 S CA -0.424 57.867 58.200 0.152 0.000 1.078 176 S CB -0.123 63.156 63.200 0.132 0.000 1.379 176 S HN 0.835 nan 8.310 nan 0.000 0.399 177 S N 2.515 118.334 115.700 0.199 0.000 2.525 177 S HA 0.717 5.187 4.470 -0.000 0.000 0.278 177 S C -0.359 174.546 174.600 0.509 0.000 1.234 177 S CA 0.026 58.417 58.200 0.318 0.000 1.058 177 S CB 0.914 64.259 63.200 0.241 0.000 0.983 177 S HN 0.680 nan 8.310 nan 0.000 0.495 178 T N 5.256 120.048 114.554 0.396 0.000 2.930 178 T HA 0.290 4.640 4.350 -0.000 0.000 0.313 178 T C -0.814 173.817 174.700 -0.116 0.000 1.019 178 T CA -0.397 61.810 62.100 0.178 0.000 1.004 178 T CB 0.662 69.579 68.868 0.080 0.000 0.987 178 T HN 0.536 nan 8.240 nan 0.000 0.456 179 L N 4.430 125.276 121.223 -0.629 0.000 2.342 179 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 179 L C 0.064 176.648 176.870 -0.477 0.000 1.095 179 L CA 0.445 54.781 54.840 -0.839 0.000 0.843 179 L CB 0.421 41.486 42.059 -1.656 0.000 1.201 179 L HN 0.469 nan 8.230 nan 0.000 0.445 180 T N 6.805 121.192 114.554 -0.278 0.000 2.832 180 T HA 0.441 4.791 4.350 -0.000 0.000 0.313 180 T C 0.223 174.829 174.700 -0.157 0.000 1.035 180 T CA -0.248 61.732 62.100 -0.200 0.000 0.950 180 T CB -0.003 68.789 68.868 -0.127 0.000 0.984 180 T HN 0.415 nan 8.240 nan 0.000 0.486 181 L N 1.657 122.781 121.223 -0.165 0.000 2.544 181 L HA 0.553 4.893 4.340 -0.000 0.000 0.256 181 L C 1.481 178.322 176.870 -0.048 0.000 1.097 181 L CA -0.957 53.841 54.840 -0.069 0.000 0.812 181 L CB 0.887 42.950 42.059 0.006 0.000 1.440 181 L HN 0.598 nan 8.230 nan 0.000 0.496 182 S N -0.376 115.332 115.700 0.014 0.000 2.502 182 S HA 0.114 4.584 4.470 -0.000 0.000 0.251 182 S C 0.684 175.309 174.600 0.042 0.000 1.254 182 S CA -0.187 58.024 58.200 0.018 0.000 0.989 182 S CB 0.554 63.775 63.200 0.035 0.000 1.015 182 S HN 0.600 nan 8.310 nan 0.000 0.529 183 K N -0.202 120.230 120.400 0.053 0.000 2.325 183 K HA 0.347 4.667 4.320 -0.000 0.000 0.203 183 K C 2.031 178.693 176.600 0.103 0.000 1.128 183 K CA 0.825 57.160 56.287 0.080 0.000 0.931 183 K CB -0.692 31.833 32.500 0.040 0.000 1.125 183 K HN 0.645 nan 8.250 nan 0.000 0.487 184 A N 1.089 123.943 122.820 0.057 0.000 2.119 184 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 184 A C 1.541 179.132 177.584 0.011 0.000 1.152 184 A CA 1.681 53.736 52.037 0.030 0.000 0.708 184 A CB -0.195 18.811 19.000 0.011 0.000 0.805 184 A HN 0.414 nan 8.150 nan 0.000 0.460 185 D N -2.496 117.929 120.400 0.042 0.000 2.388 185 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 185 D C 1.391 177.743 176.300 0.086 0.000 1.035 185 D CA 0.281 54.282 54.000 0.001 0.000 0.875 185 D CB -0.215 40.613 40.800 0.047 0.000 0.984 185 D HN 0.370 nan 8.370 nan 0.000 0.508 186 Y N 1.570 121.900 120.300 0.052 0.000 2.263 186 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 186 Y C 1.746 177.753 175.900 0.179 0.000 1.130 186 Y CA 1.445 59.622 58.100 0.129 0.000 1.179 186 Y CB 0.158 38.636 38.460 0.030 0.000 0.998 186 Y HN -0.092 nan 8.280 nan 0.000 0.532 187 E N 0.311 120.552 120.200 0.068 0.000 2.347 187 E HA -0.158 4.191 4.350 -0.000 0.000 0.196 187 E C 1.739 178.282 176.600 -0.096 0.000 1.008 187 E CA 0.692 57.077 56.400 -0.025 0.000 0.852 187 E CB -0.115 29.605 29.700 0.033 0.000 0.783 187 E HN 0.491 nan 8.360 nan 0.000 0.505 188 K N 0.440 120.750 120.400 -0.150 0.000 2.418 188 K HA -0.043 4.277 4.320 -0.000 0.000 0.195 188 K C 0.108 176.486 176.600 -0.370 0.000 1.035 188 K CA 0.435 56.557 56.287 -0.274 0.000 1.003 188 K CB 0.300 32.583 32.500 -0.362 0.000 0.793 188 K HN 0.020 nan 8.250 nan 0.000 0.494 189 H N 0.064 119.083 119.070 -0.085 0.000 2.569 189 H HA 0.136 4.692 4.556 -0.000 0.000 0.357 189 H C 0.155 175.210 175.328 -0.455 0.000 1.153 189 H CA -0.478 55.444 56.048 -0.211 0.000 1.193 189 H CB 2.214 31.910 29.762 -0.109 0.000 1.602 189 H HN -0.056 nan 8.280 nan 0.000 0.523 190 K N 1.701 121.889 120.400 -0.353 0.000 2.057 190 K HA 0.099 4.419 4.320 -0.000 0.000 0.209 190 K C 0.188 176.356 176.600 -0.720 0.000 1.028 190 K CA 0.331 56.356 56.287 -0.436 0.000 0.950 190 K CB 0.335 32.682 32.500 -0.255 0.000 0.784 190 K HN 0.207 nan 8.250 nan 0.000 0.448 191 V N 1.858 121.387 119.914 -0.642 0.000 2.439 191 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 191 V C -1.676 173.992 176.094 -0.710 0.000 1.039 191 V CA -0.691 61.244 62.300 -0.608 0.000 0.913 191 V CB 0.855 32.505 31.823 -0.289 0.000 0.983 191 V HN 0.248 nan 8.190 nan 0.000 0.460 192 Y N 5.709 125.857 120.300 -0.254 0.000 2.447 192 Y HA 0.758 5.307 4.550 -0.000 0.000 0.325 192 Y C 0.477 176.522 175.900 0.242 0.000 0.976 192 Y CA -0.391 57.717 58.100 0.013 0.000 1.280 192 Y CB 1.422 39.925 38.460 0.071 0.000 1.104 192 Y HN 0.832 nan 8.280 nan 0.000 0.486 193 A N 1.519 124.542 122.820 0.339 0.000 2.294 193 A HA 0.727 5.047 4.320 -0.000 0.000 0.330 193 A C -0.868 176.819 177.584 0.172 0.000 1.133 193 A CA -0.648 51.527 52.037 0.231 0.000 0.836 193 A CB 1.039 20.092 19.000 0.087 0.000 1.190 193 A HN 0.826 nan 8.150 nan 0.000 0.492 194 c N 1.858 120.410 118.600 -0.079 0.000 2.455 194 c HA 0.638 5.208 4.570 -0.000 0.000 0.321 194 c C -0.454 173.451 174.090 -0.309 0.000 1.102 194 c CA -0.426 55.619 56.329 -0.474 0.000 1.413 194 c CB -0.346 41.713 42.510 -0.753 0.000 1.952 194 c HN 0.938 nan 8.230 nan 0.000 0.428 195 E N 3.939 123.982 120.200 -0.261 0.000 2.130 195 E HA 0.513 4.863 4.350 -0.000 0.000 0.284 195 E C -0.837 175.650 176.600 -0.189 0.000 1.018 195 E CA -0.136 56.160 56.400 -0.174 0.000 0.817 195 E CB 0.998 30.634 29.700 -0.107 0.000 1.078 195 E HN 0.552 nan 8.360 nan 0.000 0.396 196 V N 5.060 124.874 119.914 -0.167 0.000 2.370 196 V HA 0.312 4.431 4.120 -0.000 0.000 0.279 196 V C -0.015 176.021 176.094 -0.096 0.000 1.029 196 V CA -0.527 61.677 62.300 -0.160 0.000 0.870 196 V CB 1.657 33.366 31.823 -0.190 0.000 0.984 196 V HN 0.768 nan 8.190 nan 0.000 0.451 197 T N 4.811 119.325 114.554 -0.066 0.000 3.332 197 T HA 0.289 4.639 4.350 -0.000 0.000 0.385 197 T C -0.165 174.564 174.700 0.047 0.000 1.695 197 T CA -0.149 61.941 62.100 -0.017 0.000 1.397 197 T CB -0.545 68.312 68.868 -0.018 0.000 1.100 197 T HN 0.755 nan 8.240 nan 0.000 0.669 198 H N 1.261 120.284 119.070 -0.079 0.000 2.505 198 H HA 0.220 4.776 4.556 -0.000 0.000 0.355 198 H C 1.365 176.679 175.328 -0.023 0.000 1.179 198 H CA -0.624 55.394 56.048 -0.050 0.000 1.343 198 H CB 1.214 30.926 29.762 -0.084 0.000 1.501 198 H HN 0.444 nan 8.280 nan 0.000 0.569 199 Q N 2.362 122.086 119.800 -0.127 0.000 2.079 199 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 199 Q C 1.421 177.189 176.000 -0.386 0.000 0.974 199 Q CA 1.471 57.130 55.803 -0.240 0.000 0.840 199 Q CB -0.228 28.409 28.738 -0.169 0.000 0.898 199 Q HN 0.884 nan 8.270 nan 0.000 0.430 200 G N 0.651 108.976 108.800 -0.792 0.000 3.262 200 G HA2 0.211 4.171 3.960 -0.000 0.000 0.228 200 G HA3 0.211 4.171 3.960 -0.000 0.000 0.228 200 G C -0.076 174.695 174.900 -0.214 0.000 1.197 200 G CA -0.308 44.540 45.100 -0.421 0.000 0.819 200 G HN 0.167 nan 8.290 nan 0.000 0.531 201 L N 0.969 122.091 121.223 -0.169 0.000 2.276 201 L HA 0.195 4.535 4.340 -0.000 0.000 0.286 201 L C 1.437 178.274 176.870 -0.056 0.000 1.024 201 L CA -0.612 54.192 54.840 -0.060 0.000 0.826 201 L CB 1.761 43.812 42.059 -0.013 0.000 1.211 201 L HN 0.064 nan 8.230 nan 0.000 0.422 202 S N 1.136 116.809 115.700 -0.044 0.000 2.400 202 S HA -0.145 4.325 4.470 -0.000 0.000 0.234 202 S C 0.601 175.181 174.600 -0.033 0.000 1.049 202 S CA 1.233 59.412 58.200 -0.036 0.000 1.039 202 S CB -0.061 63.122 63.200 -0.028 0.000 0.856 202 S HN 0.706 nan 8.310 nan 0.000 0.465 203 S N -0.576 115.104 115.700 -0.032 0.000 2.567 203 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 203 S C -3.008 171.573 174.600 -0.032 0.000 1.152 203 S CA -1.253 56.930 58.200 -0.029 0.000 0.835 203 S CB 1.259 64.443 63.200 -0.027 0.000 1.115 203 S HN -0.103 nan 8.310 nan 0.000 0.459 204 P HA 0.072 nan 4.420 nan 0.000 0.263 204 P C -1.319 175.952 177.300 -0.048 0.000 1.168 204 P CA 0.074 63.150 63.100 -0.040 0.000 0.759 204 P CB 0.235 31.913 31.700 -0.036 0.000 0.782 205 V N 4.117 123.994 119.914 -0.062 0.000 2.305 205 V HA 0.166 4.285 4.120 -0.000 0.000 0.275 205 V C 0.168 176.210 176.094 -0.087 0.000 1.020 205 V CA -0.303 61.955 62.300 -0.071 0.000 0.811 205 V CB 1.297 33.074 31.823 -0.077 0.000 1.031 205 V HN 0.452 nan 8.190 nan 0.000 0.439 206 T N 5.802 120.312 114.554 -0.072 0.000 2.729 206 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 206 T C -0.035 174.628 174.700 -0.060 0.000 0.928 206 T CA -0.403 61.656 62.100 -0.070 0.000 1.045 206 T CB 0.364 69.205 68.868 -0.046 0.000 0.902 206 T HN 0.308 nan 8.240 nan 0.000 0.500 207 K N 3.141 123.501 120.400 -0.067 0.000 2.358 207 K HA 0.574 4.894 4.320 -0.000 0.000 0.260 207 K C -0.071 176.552 176.600 0.039 0.000 0.956 207 K CA -0.531 55.730 56.287 -0.044 0.000 0.834 207 K CB 1.848 34.287 32.500 -0.103 0.000 1.102 207 K HN 0.766 nan 8.250 nan 0.000 0.431 208 S N 1.503 117.266 115.700 0.105 0.000 2.971 208 S HA 0.864 5.334 4.470 -0.000 0.000 0.320 208 S C -0.736 174.091 174.600 0.378 0.000 1.111 208 S CA -0.740 57.616 58.200 0.261 0.000 0.870 208 S CB 1.245 64.545 63.200 0.167 0.000 1.331 208 S HN 0.469 nan 8.310 nan 0.000 0.635 209 F N -1.173 118.847 119.950 0.116 0.000 2.725 209 F HA 0.651 5.178 4.527 -0.000 0.000 0.309 209 F C -2.071 173.784 175.800 0.093 0.000 1.132 209 F CA -1.104 56.959 58.000 0.105 0.000 0.957 209 F CB 0.556 39.643 39.000 0.146 0.000 1.286 209 F HN 0.531 nan 8.300 nan 0.000 0.440 210 N N 1.679 120.282 118.700 -0.161 0.000 2.405 210 N HA 0.340 5.080 4.740 -0.000 0.000 0.299 210 N C -0.774 174.629 175.510 -0.178 0.000 1.075 210 N CA -0.835 52.030 53.050 -0.309 0.000 0.884 210 N CB 2.098 40.495 38.487 -0.149 0.000 1.194 210 N HN 0.632 nan 8.380 nan 0.000 0.491 211 R N 1.225 121.575 120.500 -0.249 0.000 3.236 211 R HA 0.114 4.454 4.340 -0.000 0.000 0.350 211 R C 0.755 177.116 176.300 0.103 0.000 0.770 211 R CA 0.600 56.705 56.100 0.009 0.000 1.049 211 R CB -0.826 29.417 30.300 -0.095 0.000 0.909 211 R HN 0.858 nan 8.270 nan 0.000 0.381 212 G N 0.000 108.937 108.800 0.228 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.201 45.100 0.169 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925