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 2qr0_1_S DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YSYYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 0.000 176.315 176.300 0.026 0.000 2.045 1 D CA 0.000 54.025 54.000 0.042 0.000 0.868 1 D CB 0.000 40.846 40.800 0.076 0.000 0.688 2 I N 1.706 122.290 120.570 0.023 0.000 2.352 2 I HA 0.241 4.411 4.170 0.000 0.000 0.290 2 I C 0.218 176.341 176.117 0.009 0.000 1.036 2 I CA -0.042 61.264 61.300 0.011 0.000 1.336 2 I CB 0.986 38.985 38.000 -0.001 0.000 1.407 2 I HN 0.180 nan 8.210 nan 0.000 0.497 3 Q N 6.042 125.852 119.800 0.016 0.000 2.331 3 Q HA 0.479 4.819 4.340 0.000 0.000 0.257 3 Q C -1.011 175.002 176.000 0.023 0.000 0.957 3 Q CA -0.364 55.451 55.803 0.020 0.000 0.923 3 Q CB 0.953 29.708 28.738 0.027 0.000 1.212 3 Q HN 0.388 nan 8.270 nan 0.000 0.443 4 M N 2.606 122.215 119.600 0.015 0.000 2.157 4 M HA 0.330 4.810 4.480 0.000 0.000 0.354 4 M C -0.695 175.635 176.300 0.051 0.000 1.170 4 M CA -0.152 55.159 55.300 0.018 0.000 1.060 4 M CB 1.082 33.664 32.600 -0.031 0.000 1.615 4 M HN 0.453 nan 8.290 nan 0.000 0.460 5 T N 3.551 118.147 114.554 0.071 0.000 2.842 5 T HA 0.418 4.768 4.350 0.000 0.000 0.308 5 T C 0.066 174.831 174.700 0.109 0.000 1.041 5 T CA -0.626 61.523 62.100 0.083 0.000 0.964 5 T CB 1.019 69.930 68.868 0.072 0.000 0.972 5 T HN 0.492 nan 8.240 nan 0.000 0.460 6 Q N 1.742 121.615 119.800 0.121 0.000 2.259 6 Q HA 0.597 4.937 4.340 0.000 0.000 0.249 6 Q C -0.230 175.849 176.000 0.131 0.000 0.914 6 Q CA -0.461 55.437 55.803 0.158 0.000 0.904 6 Q CB 1.349 30.195 28.738 0.180 0.000 1.213 6 Q HN 0.625 nan 8.270 nan 0.000 0.428 7 S N 2.548 118.331 115.700 0.138 0.000 2.547 7 S HA 0.635 5.105 4.470 0.000 0.000 0.281 7 S C -2.619 172.038 174.600 0.095 0.000 1.118 7 S CA -1.604 56.657 58.200 0.101 0.000 0.947 7 S CB 1.229 64.478 63.200 0.083 0.000 1.053 7 S HN 0.301 nan 8.310 nan 0.000 0.482 8 P HA 0.445 nan 4.420 nan 0.000 0.297 8 P C 0.254 177.597 177.300 0.073 0.000 1.303 8 P CA -0.468 62.671 63.100 0.065 0.000 0.753 8 P CB 0.480 32.211 31.700 0.052 0.000 1.281 9 S N -1.533 114.206 115.700 0.064 0.000 2.371 9 S HA 0.048 4.518 4.470 0.000 0.000 0.219 9 S C 1.050 175.688 174.600 0.063 0.000 1.040 9 S CA 0.813 59.050 58.200 0.063 0.000 0.958 9 S CB -0.453 62.781 63.200 0.056 0.000 0.860 9 S HN 0.710 nan 8.310 nan 0.000 0.487 10 S N 0.450 116.190 115.700 0.066 0.000 2.751 10 S HA 0.831 5.301 4.470 0.000 0.000 0.310 10 S C -1.219 173.428 174.600 0.078 0.000 1.128 10 S CA -0.732 57.515 58.200 0.079 0.000 0.931 10 S CB 1.842 65.091 63.200 0.082 0.000 1.177 10 S HN 0.341 nan 8.310 nan 0.000 0.530 11 L N 0.828 122.107 121.223 0.093 0.000 2.830 11 L HA 0.599 4.939 4.340 0.000 0.000 0.259 11 L C -1.263 175.670 176.870 0.105 0.000 0.926 11 L CA 0.128 55.017 54.840 0.082 0.000 0.993 11 L CB 1.372 43.467 42.059 0.060 0.000 1.589 11 L HN 1.130 nan 8.230 nan 0.000 0.460 12 S N 3.450 119.207 115.700 0.095 0.000 2.500 12 S HA 1.061 5.531 4.470 0.000 0.000 0.301 12 S C -0.534 174.110 174.600 0.072 0.000 1.092 12 S CA 0.072 58.338 58.200 0.110 0.000 1.030 12 S CB 1.919 65.202 63.200 0.139 0.000 1.031 12 S HN 1.749 nan 8.310 nan 0.000 0.483 13 A N 2.092 124.948 122.820 0.060 0.000 2.566 13 A HA 0.871 5.191 4.320 0.000 0.000 0.292 13 A C -0.099 177.492 177.584 0.013 0.000 1.112 13 A CA -0.864 51.189 52.037 0.026 0.000 0.707 13 A CB 1.259 20.259 19.000 -0.000 0.000 1.302 13 A HN 0.848 nan 8.150 nan 0.000 0.409 14 S N -0.668 115.028 115.700 -0.007 0.000 2.655 14 S HA 0.443 4.913 4.470 0.000 0.000 0.265 14 S C 0.194 174.773 174.600 -0.036 0.000 1.240 14 S CA -0.517 57.667 58.200 -0.026 0.000 0.986 14 S CB 0.995 64.180 63.200 -0.026 0.000 0.985 14 S HN 0.709 nan 8.310 nan 0.000 0.562 15 V N 1.764 121.649 119.914 -0.048 0.000 2.479 15 V HA 0.450 4.570 4.120 0.000 0.000 0.281 15 V C 1.399 177.466 176.094 -0.045 0.000 1.031 15 V CA 1.107 63.379 62.300 -0.046 0.000 1.038 15 V CB -0.341 31.451 31.823 -0.052 0.000 0.981 15 V HN 1.254 nan 8.190 nan 0.000 0.478 16 G N 3.924 112.694 108.800 -0.050 0.000 2.213 16 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 16 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 16 G C -0.041 174.824 174.900 -0.059 0.000 0.991 16 G CA 0.040 45.108 45.100 -0.054 0.000 0.629 16 G HN 0.676 nan 8.290 nan 0.000 0.517 17 D N 0.029 120.396 120.400 -0.055 0.000 2.360 17 D HA 0.509 5.149 4.640 0.000 0.000 0.242 17 D C 0.861 177.115 176.300 -0.077 0.000 1.184 17 D CA -0.063 53.904 54.000 -0.055 0.000 0.930 17 D CB 0.411 41.186 40.800 -0.042 0.000 1.161 17 D HN 0.325 nan 8.370 nan 0.000 0.447 18 R N 0.465 120.920 120.500 -0.074 0.000 2.265 18 R HA 0.486 4.826 4.340 0.000 0.000 0.319 18 R C -1.296 174.946 176.300 -0.097 0.000 1.006 18 R CA -0.543 55.500 56.100 -0.094 0.000 0.880 18 R CB 0.662 30.914 30.300 -0.080 0.000 1.077 18 R HN 0.149 nan 8.270 nan 0.000 0.454 19 V N 3.342 123.177 119.914 -0.132 0.000 2.555 19 V HA 0.424 4.544 4.120 0.000 0.000 0.302 19 V C -0.564 175.435 176.094 -0.159 0.000 1.038 19 V CA -0.547 61.672 62.300 -0.135 0.000 0.887 19 V CB 2.295 34.020 31.823 -0.163 0.000 0.991 19 V HN 0.864 nan 8.190 nan 0.000 0.434 20 T N 5.284 119.762 114.554 -0.126 0.000 2.906 20 T HA 0.642 4.992 4.350 0.000 0.000 0.302 20 T C -0.565 174.071 174.700 -0.107 0.000 1.002 20 T CA -0.202 61.822 62.100 -0.127 0.000 0.988 20 T CB 0.996 69.815 68.868 -0.082 0.000 0.972 20 T HN 0.342 nan 8.240 nan 0.000 0.447 21 I N 3.691 124.165 120.570 -0.161 0.000 2.378 21 I HA 0.425 4.595 4.170 0.000 0.000 0.291 21 I C 0.715 176.830 176.117 -0.003 0.000 0.992 21 I CA -0.669 60.582 61.300 -0.081 0.000 1.154 21 I CB 1.800 39.723 38.000 -0.128 0.000 1.315 21 I HN 0.701 nan 8.210 nan 0.000 0.448 22 T N 2.219 116.851 114.554 0.130 0.000 2.925 22 T HA 0.552 4.902 4.350 0.000 0.000 0.285 22 T C -0.677 174.236 174.700 0.354 0.000 1.021 22 T CA -0.760 61.473 62.100 0.222 0.000 1.042 22 T CB 1.782 70.729 68.868 0.131 0.000 1.037 22 T HN 0.683 nan 8.240 nan 0.000 0.481 23 c N 3.677 122.531 118.600 0.424 0.000 2.505 23 c HA 0.678 5.248 4.570 0.000 0.000 0.342 23 c C -0.327 173.942 174.090 0.299 0.000 1.121 23 c CA -0.701 55.831 56.329 0.338 0.000 1.306 23 c CB 0.206 42.881 42.510 0.275 0.000 1.897 23 c HN 1.158 nan 8.230 nan 0.000 0.446 24 R N 4.498 125.118 120.500 0.199 0.000 2.255 24 R HA 0.693 5.033 4.340 0.000 0.000 0.326 24 R C -0.012 176.377 176.300 0.150 0.000 0.986 24 R CA -0.035 56.165 56.100 0.166 0.000 0.847 24 R CB 1.290 31.654 30.300 0.106 0.000 1.111 24 R HN 0.919 nan 8.270 nan 0.000 0.452 25 A N 2.501 125.437 122.820 0.193 0.000 2.316 25 A HA 0.227 4.547 4.320 0.000 0.000 0.284 25 A C 1.133 178.772 177.584 0.093 0.000 1.115 25 A CA -0.207 51.918 52.037 0.147 0.000 0.812 25 A CB 1.116 20.258 19.000 0.237 0.000 1.064 25 A HN 0.981 nan 8.150 nan 0.000 0.489 26 S N 1.112 116.849 115.700 0.062 0.000 2.355 26 S HA -0.067 4.403 4.470 0.000 0.000 0.222 26 S C 0.751 175.376 174.600 0.042 0.000 1.031 26 S CA 1.245 59.472 58.200 0.045 0.000 0.993 26 S CB -0.397 62.822 63.200 0.033 0.000 0.859 26 S HN 0.958 nan 8.310 nan 0.000 0.453 27 Q N 1.015 120.842 119.800 0.045 0.000 2.495 27 Q HA 0.556 4.896 4.340 0.000 0.000 0.287 27 Q C -0.941 175.094 176.000 0.058 0.000 1.078 27 Q CA -0.836 54.992 55.803 0.042 0.000 0.793 27 Q CB 1.478 30.234 28.738 0.029 0.000 1.459 27 Q HN 0.291 nan 8.270 nan 0.000 0.422 28 S N 0.089 115.821 115.700 0.054 0.000 2.626 28 S HA 0.028 4.498 4.470 0.000 0.000 0.303 28 S C 0.565 175.211 174.600 0.078 0.000 1.256 28 S CA -0.227 58.016 58.200 0.072 0.000 1.069 28 S CB 0.393 63.624 63.200 0.051 0.000 0.807 28 S HN 0.502 nan 8.310 nan 0.000 0.500 29 V N 3.038 123.023 119.914 0.118 0.000 3.643 29 V HA 0.139 4.259 4.120 0.000 0.000 0.280 29 V C 1.120 177.249 176.094 0.058 0.000 1.351 29 V CA 0.761 63.094 62.300 0.056 0.000 1.073 29 V CB -1.669 30.143 31.823 -0.019 0.000 0.863 29 V HN 1.440 nan 8.190 nan 0.000 0.436 30 S N 1.134 116.903 115.700 0.115 0.000 3.630 30 S HA -0.233 4.237 4.470 0.000 0.000 0.634 30 S C 0.514 175.217 174.600 0.171 0.000 2.333 30 S CA 0.460 58.727 58.200 0.112 0.000 2.607 30 S CB -1.579 61.667 63.200 0.077 0.000 0.329 30 S HN 1.477 nan 8.310 nan 0.000 1.712 31 S N 0.635 116.415 115.700 0.134 0.000 3.149 31 S HA 0.651 5.121 4.470 0.000 0.000 0.228 31 S C 0.198 174.819 174.600 0.035 0.000 1.393 31 S CA 0.062 58.357 58.200 0.158 0.000 1.224 31 S CB -0.028 63.256 63.200 0.140 0.000 1.112 31 S HN 1.924 nan 8.310 nan 0.000 0.502 32 A N 1.272 123.997 122.820 -0.159 0.000 3.215 32 A HA 0.678 4.998 4.320 0.000 0.000 0.320 32 A C -0.331 176.511 177.584 -1.238 0.000 1.084 32 A CA -0.520 51.236 52.037 -0.469 0.000 0.969 32 A CB 0.174 19.005 19.000 -0.282 0.000 1.064 32 A HN 0.474 nan 8.150 nan 0.000 0.513 33 V N 0.142 119.571 119.914 -0.809 0.000 2.876 33 V HA 0.868 4.988 4.120 0.000 0.000 0.312 33 V C 0.084 175.996 176.094 -0.303 0.000 1.085 33 V CA -0.292 61.528 62.300 -0.799 0.000 0.945 33 V CB 1.899 33.103 31.823 -1.032 0.000 1.017 33 V HN 0.890 nan 8.190 nan 0.000 0.428 34 A N 2.597 125.282 122.820 -0.226 0.000 2.454 34 A HA 0.912 5.232 4.320 0.000 0.000 0.302 34 A C -2.019 175.456 177.584 -0.182 0.000 1.079 34 A CA -0.557 51.469 52.037 -0.019 0.000 0.731 34 A CB 1.338 20.433 19.000 0.159 0.000 1.299 34 A HN 0.779 nan 8.150 nan 0.000 0.413 35 W N 0.270 121.568 121.300 -0.004 0.000 2.632 35 W HA 0.679 5.339 4.660 -0.000 0.000 0.328 35 W C -0.921 175.570 176.519 -0.047 0.000 1.044 35 W CA 0.052 57.470 57.345 0.122 0.000 1.225 35 W CB 1.473 31.009 29.460 0.126 0.000 1.396 35 W HN 0.649 nan 8.180 nan 0.000 0.499 36 Y N 0.781 121.325 120.300 0.406 0.000 2.598 36 Y HA 0.442 4.992 4.550 -0.000 0.000 0.340 36 Y C -0.121 175.874 175.900 0.158 0.000 1.038 36 Y CA -1.339 56.898 58.100 0.229 0.000 1.100 36 Y CB 2.213 40.794 38.460 0.202 0.000 1.281 36 Y HN 0.235 nan 8.280 nan 0.000 0.488 37 Q N 2.346 122.212 119.800 0.110 0.000 2.303 37 Q HA 0.239 4.579 4.340 0.000 0.000 0.267 37 Q C -1.718 174.178 176.000 -0.173 0.000 1.011 37 Q CA -0.651 55.004 55.803 -0.246 0.000 0.740 37 Q CB 1.737 30.276 28.738 -0.331 0.000 1.250 37 Q HN 0.779 nan 8.270 nan 0.000 0.458 38 Q N 3.615 123.307 119.800 -0.181 0.000 2.372 38 Q HA 0.292 4.632 4.340 0.000 0.000 0.259 38 Q C -1.045 174.826 176.000 -0.215 0.000 0.993 38 Q CA -0.506 55.232 55.803 -0.108 0.000 0.854 38 Q CB 1.077 29.844 28.738 0.049 0.000 1.231 38 Q HN 0.375 nan 8.270 nan 0.000 0.462 39 K N 3.410 123.698 120.400 -0.186 0.000 2.149 39 K HA 0.257 4.577 4.320 0.000 0.000 0.245 39 K C -2.446 174.079 176.600 -0.124 0.000 1.024 39 K CA -1.324 54.847 56.287 -0.194 0.000 0.899 39 K CB 0.259 32.697 32.500 -0.103 0.000 1.038 39 K HN 0.401 nan 8.250 nan 0.000 0.496 40 P HA 0.116 nan 4.420 nan 0.000 0.271 40 P C -0.036 177.268 177.300 0.007 0.000 1.220 40 P CA 0.248 63.345 63.100 -0.006 0.000 0.768 40 P CB 0.777 32.534 31.700 0.094 0.000 0.848 41 G N 1.612 110.412 108.800 -0.000 0.000 2.153 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 41 G C 0.041 174.932 174.900 -0.015 0.000 0.994 41 G CA 0.093 45.191 45.100 -0.002 0.000 0.698 41 G HN 0.567 nan 8.290 nan 0.000 0.521 42 K N -0.752 119.632 120.400 -0.028 0.000 2.433 42 K HA 0.789 5.109 4.320 0.000 0.000 0.252 42 K C 0.202 176.771 176.600 -0.052 0.000 1.015 42 K CA -0.385 55.881 56.287 -0.035 0.000 0.860 42 K CB 1.944 34.426 32.500 -0.030 0.000 1.359 42 K HN 0.508 nan 8.250 nan 0.000 0.452 43 A N 1.548 124.337 122.820 -0.053 0.000 2.304 43 A HA 0.495 4.815 4.320 0.000 0.000 0.271 43 A C -2.342 175.203 177.584 -0.064 0.000 1.091 43 A CA -1.213 50.782 52.037 -0.071 0.000 0.812 43 A CB -0.467 18.495 19.000 -0.063 0.000 1.056 43 A HN 0.336 nan 8.150 nan 0.000 0.489 44 P HA 0.175 nan 4.420 nan 0.000 0.267 44 P C -0.646 176.681 177.300 0.044 0.000 1.200 44 P CA 0.092 63.184 63.100 -0.012 0.000 0.772 44 P CB 0.405 32.061 31.700 -0.075 0.000 0.855 45 K N 2.590 123.021 120.400 0.051 0.000 2.270 45 K HA 0.410 4.730 4.320 0.000 0.000 0.255 45 K C -1.013 175.554 176.600 -0.054 0.000 0.936 45 K CA -0.976 55.304 56.287 -0.012 0.000 0.809 45 K CB 0.844 33.312 32.500 -0.053 0.000 1.131 45 K HN 0.225 nan 8.250 nan 0.000 0.427 46 L N 5.827 126.911 121.223 -0.232 0.000 2.331 46 L HA 0.190 4.530 4.340 0.000 0.000 0.278 46 L C 0.038 176.721 176.870 -0.312 0.000 1.106 46 L CA 0.414 54.943 54.840 -0.518 0.000 0.824 46 L CB 0.642 42.249 42.059 -0.754 0.000 1.142 46 L HN 0.875 nan 8.230 nan 0.000 0.443 47 L N 4.638 125.727 121.223 -0.225 0.000 2.435 47 L HA 0.334 4.674 4.340 0.000 0.000 0.195 47 L C -0.037 176.887 176.870 0.090 0.000 1.072 47 L CA 0.121 54.919 54.840 -0.071 0.000 0.833 47 L CB 0.185 42.180 42.059 -0.107 0.000 1.081 47 L HN 0.439 nan 8.230 nan 0.000 0.485 48 I N -1.071 119.574 120.570 0.124 0.000 2.730 48 I HA 0.316 4.486 4.170 0.000 0.000 0.298 48 I C -0.899 175.357 176.117 0.230 0.000 1.089 48 I CA -0.638 60.782 61.300 0.199 0.000 1.041 48 I CB 2.187 40.350 38.000 0.273 0.000 1.235 48 I HN -0.014 nan 8.210 nan 0.000 0.423 49 Y N 1.136 121.508 120.300 0.120 0.000 2.698 49 Y HA 0.615 5.165 4.550 0.000 0.000 0.332 49 Y C 0.653 176.654 175.900 0.168 0.000 1.119 49 Y CA -1.984 56.195 58.100 0.131 0.000 1.109 49 Y CB 0.674 39.188 38.460 0.091 0.000 1.308 49 Y HN 0.427 nan 8.280 nan 0.000 0.499 50 S N 0.305 116.189 115.700 0.307 0.000 3.425 50 S HA -0.137 4.333 4.470 0.000 0.000 0.377 50 S C 1.070 175.716 174.600 0.076 0.000 0.989 50 S CA 1.880 60.181 58.200 0.169 0.000 1.183 50 S CB -1.728 61.551 63.200 0.132 0.000 0.908 50 S HN 2.135 nan 8.310 nan 0.000 0.472 51 A N -1.576 121.300 122.820 0.093 0.000 3.870 51 A HA -0.355 3.965 4.320 0.000 0.000 0.246 51 A C 1.774 179.486 177.584 0.214 0.000 0.669 51 A CA 2.552 54.707 52.037 0.196 0.000 1.221 51 A CB -2.399 16.777 19.000 0.295 0.000 1.199 51 A HN 1.959 nan 8.150 nan 0.000 0.685 52 S N -1.651 114.098 115.700 0.082 0.000 2.769 52 S HA 0.416 4.886 4.470 0.000 0.000 0.258 52 S C 0.695 175.264 174.600 -0.052 0.000 1.080 52 S CA 1.124 59.348 58.200 0.040 0.000 0.943 52 S CB -0.513 62.709 63.200 0.037 0.000 0.893 52 S HN 2.174 nan 8.310 nan 0.000 0.490 53 S N 2.595 118.177 115.700 -0.197 0.000 2.565 53 S HA 0.618 5.088 4.470 0.000 0.000 0.276 53 S C -0.483 173.943 174.600 -0.291 0.000 1.326 53 S CA -0.663 57.349 58.200 -0.313 0.000 1.045 53 S CB 0.794 63.672 63.200 -0.538 0.000 0.918 53 S HN 0.404 nan 8.310 nan 0.000 0.505 54 L N 3.449 124.618 121.223 -0.090 0.000 2.292 54 L HA 0.436 4.776 4.340 0.000 0.000 0.284 54 L C -0.469 176.527 176.870 0.210 0.000 1.065 54 L CA -0.725 54.156 54.840 0.067 0.000 0.806 54 L CB 0.507 42.609 42.059 0.072 0.000 1.175 54 L HN 0.807 nan 8.230 nan 0.000 0.431 55 Y N 3.304 123.717 120.300 0.187 0.000 2.457 55 Y HA 0.136 4.686 4.550 0.000 0.000 0.341 55 Y C 0.812 176.782 175.900 0.116 0.000 1.240 55 Y CA 0.303 58.541 58.100 0.231 0.000 1.437 55 Y CB 0.876 39.415 38.460 0.132 0.000 1.328 55 Y HN 0.729 nan 8.280 nan 0.000 0.588 56 S N 3.442 118.755 115.700 -0.645 0.000 2.515 56 S HA 0.336 4.806 4.470 0.000 0.000 0.285 56 S C 0.901 175.347 174.600 -0.256 0.000 1.265 56 S CA 0.865 58.809 58.200 -0.427 0.000 1.079 56 S CB -0.932 61.965 63.200 -0.506 0.000 0.877 56 S HN 1.473 nan 8.310 nan 0.000 0.493 57 G N 3.077 111.832 108.800 -0.074 0.000 2.176 57 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 57 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 57 G C 0.002 174.938 174.900 0.060 0.000 0.986 57 G CA -0.038 45.063 45.100 0.001 0.000 0.643 57 G HN 0.959 nan 8.290 nan 0.000 0.522 58 V N 3.244 123.210 119.914 0.086 0.000 2.498 58 V HA 0.473 4.593 4.120 0.000 0.000 0.279 58 V C -0.941 175.242 176.094 0.148 0.000 1.048 58 V CA -1.326 61.039 62.300 0.108 0.000 0.967 58 V CB 1.228 33.114 31.823 0.105 0.000 0.988 58 V HN 0.253 nan 8.190 nan 0.000 0.473 59 P HA 0.083 nan 4.420 nan 0.000 0.270 59 P C 0.866 178.298 177.300 0.220 0.000 1.223 59 P CA -0.087 63.136 63.100 0.204 0.000 0.785 59 P CB 0.640 32.478 31.700 0.229 0.000 0.923 60 S N 2.171 117.938 115.700 0.113 0.000 2.447 60 S HA -0.178 4.292 4.470 0.000 0.000 0.233 60 S C 1.702 176.322 174.600 0.034 0.000 1.006 60 S CA 0.512 58.755 58.200 0.072 0.000 0.957 60 S CB -0.731 62.487 63.200 0.031 0.000 0.773 60 S HN 0.580 nan 8.310 nan 0.000 0.507 61 R N 0.418 120.903 120.500 -0.025 0.000 2.105 61 R HA -0.016 4.324 4.340 0.000 0.000 0.239 61 R C -0.106 176.047 176.300 -0.245 0.000 1.135 61 R CA 0.705 56.701 56.100 -0.174 0.000 0.967 61 R CB -1.059 29.070 30.300 -0.285 0.000 0.861 61 R HN 0.417 nan 8.270 nan 0.000 0.442 62 F N 2.693 122.623 119.950 -0.032 0.000 2.543 62 F HA 0.103 4.630 4.527 0.000 0.000 0.375 62 F C 0.385 176.150 175.800 -0.059 0.000 1.075 62 F CA 0.286 58.255 58.000 -0.053 0.000 1.225 62 F CB 0.984 39.985 39.000 0.001 0.000 1.099 62 F HN 0.140 nan 8.300 nan 0.000 0.561 63 S N 1.587 117.314 115.700 0.045 0.000 2.649 63 S HA 0.693 5.163 4.470 0.000 0.000 0.274 63 S C -0.535 174.026 174.600 -0.065 0.000 1.176 63 S CA -0.944 57.253 58.200 -0.004 0.000 0.988 63 S CB 1.037 64.217 63.200 -0.033 0.000 1.071 63 S HN 0.897 nan 8.310 nan 0.000 0.478 64 G N 1.510 110.298 108.800 -0.020 0.000 2.425 64 G HA2 0.695 4.655 3.960 0.000 0.000 0.302 64 G HA3 0.695 4.655 3.960 0.000 0.000 0.302 64 G C -0.313 174.623 174.900 0.058 0.000 1.159 64 G CA -0.438 44.666 45.100 0.008 0.000 0.865 64 G HN 1.534 nan 8.290 nan 0.000 0.515 65 S N 0.242 116.008 115.700 0.110 0.000 2.625 65 S HA 0.787 5.257 4.470 0.000 0.000 0.271 65 S C -0.847 173.835 174.600 0.138 0.000 1.161 65 S CA -1.079 57.175 58.200 0.090 0.000 0.820 65 S CB 2.454 65.667 63.200 0.021 0.000 1.137 65 S HN 0.860 nan 8.310 nan 0.000 0.470 66 R N -0.418 120.108 120.500 0.044 0.000 2.771 66 R HA 0.699 5.039 4.340 0.000 0.000 0.274 66 R C -1.428 174.788 176.300 -0.141 0.000 0.987 66 R CA -0.432 55.619 56.100 -0.083 0.000 0.908 66 R CB 2.168 32.445 30.300 -0.038 0.000 1.213 66 R HN 0.756 nan 8.270 nan 0.000 0.468 67 S N 1.684 117.230 115.700 -0.258 0.000 2.407 67 S HA 0.272 4.742 4.470 0.000 0.000 0.166 67 S C 0.198 174.667 174.600 -0.219 0.000 1.445 67 S CA 0.337 58.429 58.200 -0.179 0.000 1.260 67 S CB 0.335 63.463 63.200 -0.120 0.000 1.401 67 S HN 1.025 nan 8.310 nan 0.000 0.379 68 G N 1.891 110.551 108.800 -0.234 0.000 2.296 68 G HA2 -0.321 3.639 3.960 0.000 0.000 0.282 68 G HA3 -0.321 3.639 3.960 0.000 0.000 0.282 68 G C 0.656 175.439 174.900 -0.196 0.000 1.014 68 G CA 1.295 46.290 45.100 -0.175 0.000 0.812 68 G HN 1.668 nan 8.290 nan 0.000 0.508 69 T N -5.806 108.509 114.554 -0.398 0.000 5.075 69 T HA -0.091 4.259 4.350 0.000 0.000 0.268 69 T C -0.194 174.308 174.700 -0.329 0.000 2.128 69 T CA 0.391 62.343 62.100 -0.247 0.000 3.428 69 T CB -0.370 68.463 68.868 -0.058 0.000 0.464 69 T HN 0.315 nan 8.240 nan 0.000 0.786 70 D N 2.252 122.436 120.400 -0.361 0.000 2.347 70 D HA 0.642 5.282 4.640 0.000 0.000 0.235 70 D C -0.792 175.316 176.300 -0.319 0.000 1.149 70 D CA -0.116 53.770 54.000 -0.191 0.000 0.850 70 D CB 0.246 40.997 40.800 -0.082 0.000 1.061 70 D HN 0.335 nan 8.370 nan 0.000 0.487 71 F N 0.681 120.717 119.950 0.143 0.000 2.425 71 F HA 0.494 5.021 4.527 0.000 0.000 0.331 71 F C 0.918 176.930 175.800 0.354 0.000 1.085 71 F CA -0.555 57.590 58.000 0.241 0.000 1.028 71 F CB 1.663 40.817 39.000 0.257 0.000 1.177 71 F HN -0.078 nan 8.300 nan 0.000 0.487 72 T N 3.661 118.487 114.554 0.453 0.000 3.186 72 T HA 0.276 4.626 4.350 0.000 0.000 0.320 72 T C -0.840 173.733 174.700 -0.212 0.000 0.955 72 T CA -0.498 61.681 62.100 0.131 0.000 1.030 72 T CB 0.846 69.737 68.868 0.037 0.000 1.013 72 T HN 0.466 nan 8.240 nan 0.000 0.454 73 L N 3.571 124.305 121.223 -0.815 0.000 2.331 73 L HA 0.538 4.878 4.340 0.000 0.000 0.278 73 L C -0.451 176.108 176.870 -0.519 0.000 1.106 73 L CA 0.083 54.295 54.840 -1.046 0.000 0.824 73 L CB 0.815 41.803 42.059 -1.784 0.000 1.142 73 L HN 0.657 nan 8.230 nan 0.000 0.443 74 T N 5.880 120.226 114.554 -0.347 0.000 2.840 74 T HA 0.457 4.807 4.350 0.000 0.000 0.287 74 T C -0.145 174.396 174.700 -0.266 0.000 0.991 74 T CA -0.301 61.645 62.100 -0.256 0.000 0.964 74 T CB 1.240 70.003 68.868 -0.174 0.000 0.954 74 T HN 0.358 nan 8.240 nan 0.000 0.438 75 I N 3.350 123.729 120.570 -0.319 0.000 2.291 75 I HA 0.147 4.317 4.170 0.000 0.000 0.290 75 I C 1.666 177.601 176.117 -0.303 0.000 1.050 75 I CA -0.365 60.678 61.300 -0.428 0.000 1.245 75 I CB 1.309 39.004 38.000 -0.508 0.000 1.405 75 I HN 0.784 nan 8.210 nan 0.000 0.478 76 S N 2.756 118.294 115.700 -0.271 0.000 2.428 76 S HA -0.062 4.408 4.470 0.000 0.000 0.230 76 S C 1.067 175.573 174.600 -0.157 0.000 1.014 76 S CA 0.431 58.524 58.200 -0.178 0.000 0.957 76 S CB 0.119 63.235 63.200 -0.141 0.000 0.784 76 S HN 0.561 nan 8.310 nan 0.000 0.499 77 S N 0.738 116.326 115.700 -0.187 0.000 2.317 77 S HA 0.435 4.905 4.470 0.000 0.000 0.144 77 S C -0.549 173.961 174.600 -0.149 0.000 1.660 77 S CA -0.819 57.298 58.200 -0.139 0.000 1.273 77 S CB -0.332 62.805 63.200 -0.106 0.000 1.330 77 S HN 0.467 nan 8.310 nan 0.000 0.395 78 L N 3.432 124.566 121.223 -0.149 0.000 2.593 78 L HA 0.184 4.524 4.340 0.000 0.000 0.287 78 L C -0.009 176.820 176.870 -0.068 0.000 1.243 78 L CA 1.579 56.345 54.840 -0.123 0.000 0.890 78 L CB 0.365 42.373 42.059 -0.086 0.000 1.134 78 L HN 0.600 nan 8.230 nan 0.000 0.502 79 Q N 5.863 125.644 119.800 -0.032 0.000 2.421 79 Q HA 0.328 4.668 4.340 0.000 0.000 0.280 79 Q C -1.942 174.084 176.000 0.045 0.000 1.085 79 Q CA -1.633 54.170 55.803 -0.000 0.000 0.807 79 Q CB 2.089 30.827 28.738 0.001 0.000 1.405 79 Q HN 0.410 nan 8.270 nan 0.000 0.419 80 P HA -0.234 nan 4.420 nan 0.000 0.218 80 P C 0.680 178.041 177.300 0.102 0.000 1.146 80 P CA 1.545 64.666 63.100 0.036 0.000 0.813 80 P CB 0.254 31.947 31.700 -0.012 0.000 0.778 81 E N -0.490 119.775 120.200 0.107 0.000 2.494 81 E HA -0.060 4.290 4.350 0.000 0.000 0.193 81 E C 0.308 177.026 176.600 0.197 0.000 1.074 81 E CA 0.374 56.860 56.400 0.144 0.000 0.867 81 E CB -0.592 29.172 29.700 0.107 0.000 0.924 81 E HN 0.224 nan 8.360 nan 0.000 0.502 82 D N 0.833 121.370 120.400 0.228 0.000 2.339 82 D HA -0.003 4.637 4.640 0.000 0.000 0.217 82 D C 0.159 176.662 176.300 0.339 0.000 1.050 82 D CA -0.165 54.032 54.000 0.329 0.000 0.856 82 D CB -0.327 40.644 40.800 0.286 0.000 0.922 82 D HN 0.180 nan 8.370 nan 0.000 0.518 83 F N 2.450 122.490 119.950 0.150 0.000 2.539 83 F HA 0.236 4.763 4.527 -0.000 0.000 0.393 83 F C 0.078 175.940 175.800 0.102 0.000 1.032 83 F CA -0.514 57.560 58.000 0.123 0.000 1.120 83 F CB -0.048 38.982 39.000 0.051 0.000 1.014 83 F HN -0.031 nan 8.300 nan 0.000 0.546 84 A N 3.885 126.375 122.820 -0.550 0.000 2.483 84 A HA 0.621 4.941 4.320 0.000 0.000 0.294 84 A C -0.856 176.456 177.584 -0.454 0.000 1.077 84 A CA -0.730 50.887 52.037 -0.699 0.000 0.633 84 A CB 0.684 19.306 19.000 -0.631 0.000 1.318 84 A HN 0.545 nan 8.150 nan 0.000 0.455 85 T N 1.043 115.315 114.554 -0.470 0.000 2.795 85 T HA 0.612 4.962 4.350 0.000 0.000 0.282 85 T C -1.410 172.982 174.700 -0.514 0.000 0.980 85 T CA 0.322 62.210 62.100 -0.354 0.000 1.012 85 T CB 0.279 68.955 68.868 -0.320 0.000 0.936 85 T HN 0.343 nan 8.240 nan 0.000 0.457 86 Y N 1.882 122.048 120.300 -0.224 0.000 2.335 86 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 86 Y C -0.557 175.308 175.900 -0.057 0.000 0.977 86 Y CA -1.036 57.058 58.100 -0.009 0.000 1.114 86 Y CB 1.011 39.555 38.460 0.140 0.000 1.182 86 Y HN 0.584 nan 8.280 nan 0.000 0.463 87 Y N 2.240 122.779 120.300 0.399 0.000 2.335 87 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 87 Y C 0.420 176.502 175.900 0.303 0.000 0.977 87 Y CA -1.425 56.867 58.100 0.319 0.000 1.114 87 Y CB 0.991 39.558 38.460 0.177 0.000 1.182 87 Y HN 0.735 nan 8.280 nan 0.000 0.463 88 c N 2.092 120.718 118.600 0.043 0.000 2.500 88 c HA 0.734 5.304 4.570 0.000 0.000 0.367 88 c C -0.335 173.610 174.090 -0.241 0.000 1.283 88 c CA -0.576 55.348 56.329 -0.676 0.000 2.456 88 c CB 1.089 42.816 42.510 -1.305 0.000 2.457 88 c HN 0.889 nan 8.230 nan 0.000 0.632 89 Q N 1.294 120.833 119.800 -0.435 0.000 2.313 89 Q HA 0.263 4.603 4.340 0.000 0.000 0.255 89 Q C -1.621 174.088 176.000 -0.486 0.000 0.944 89 Q CA -0.071 55.438 55.803 -0.490 0.000 0.881 89 Q CB 1.854 30.208 28.738 -0.640 0.000 1.375 89 Q HN 0.973 nan 8.270 nan 0.000 0.422 90 Q N 4.381 123.918 119.800 -0.439 0.000 2.245 90 Q HA 0.262 4.602 4.340 0.000 0.000 0.256 90 Q C -1.024 174.829 176.000 -0.244 0.000 0.942 90 Q CA -0.092 55.416 55.803 -0.491 0.000 0.896 90 Q CB 0.946 29.461 28.738 -0.371 0.000 1.272 90 Q HN 0.752 nan 8.270 nan 0.000 0.442 91 Y N 1.136 121.380 120.300 -0.093 0.000 2.662 91 Y HA 0.209 4.759 4.550 0.000 0.000 0.205 91 Y C 0.983 176.916 175.900 0.054 0.000 0.979 91 Y CA -0.142 57.974 58.100 0.028 0.000 1.320 91 Y CB -0.845 37.637 38.460 0.038 0.000 1.075 91 Y HN 0.697 nan 8.280 nan 0.000 0.472 92 S N 0.244 116.069 115.700 0.209 0.000 3.242 92 S HA -0.351 4.119 4.470 0.000 0.000 0.357 92 S C -0.462 174.243 174.600 0.175 0.000 0.897 92 S CA 0.136 58.428 58.200 0.154 0.000 1.349 92 S CB -2.650 60.583 63.200 0.054 0.000 0.981 92 S HN 0.509 nan 8.310 nan 0.000 0.558 93 Y N 3.417 123.775 120.300 0.097 0.000 2.810 93 Y HA 0.230 4.780 4.550 0.000 0.000 0.332 93 Y C 0.928 176.850 175.900 0.036 0.000 1.243 93 Y CA 0.241 58.382 58.100 0.069 0.000 1.537 93 Y CB 0.119 38.616 38.460 0.062 0.000 1.265 93 Y HN 0.592 nan 8.280 nan 0.000 0.572 94 Y N 6.410 126.444 120.300 -0.443 0.000 3.351 94 Y HA -0.287 4.263 4.550 0.000 0.000 0.370 94 Y C -0.806 174.826 175.900 -0.445 0.000 1.168 94 Y CA 0.158 58.006 58.100 -0.420 0.000 1.515 94 Y CB 0.072 38.355 38.460 -0.295 0.000 1.060 94 Y HN 0.609 nan 8.280 nan 0.000 0.621 95 P HA -0.081 nan 4.420 nan 0.000 0.221 95 P C -0.565 176.873 177.300 0.230 0.000 1.150 95 P CA 1.502 64.707 63.100 0.174 0.000 0.800 95 P CB 0.057 31.922 31.700 0.274 0.000 0.787 96 F N -3.643 116.324 119.950 0.029 0.000 2.799 96 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 96 F C -1.713 173.981 175.800 -0.175 0.000 1.155 96 F CA -1.117 56.836 58.000 -0.078 0.000 0.916 96 F CB 0.332 39.258 39.000 -0.123 0.000 1.294 96 F HN -0.405 nan 8.300 nan 0.000 0.447 97 T N 1.217 115.798 114.554 0.045 0.000 2.912 97 T HA 0.648 4.998 4.350 0.000 0.000 0.299 97 T C -1.208 173.416 174.700 -0.128 0.000 1.052 97 T CA -0.496 61.583 62.100 -0.035 0.000 0.996 97 T CB 1.726 70.558 68.868 -0.060 0.000 1.070 97 T HN 0.539 nan 8.240 nan 0.000 0.465 98 F N 0.854 120.813 119.950 0.016 0.000 2.408 98 F HA 0.649 5.176 4.527 -0.000 0.000 0.325 98 F C 1.441 177.240 175.800 -0.001 0.000 1.082 98 F CA -0.265 57.714 58.000 -0.035 0.000 1.032 98 F CB 0.895 39.821 39.000 -0.123 0.000 1.259 98 F HN 0.789 nan 8.300 nan 0.000 0.503 99 G N 0.145 109.104 108.800 0.266 0.000 2.580 99 G HA2 0.233 4.193 3.960 0.000 0.000 0.278 99 G HA3 0.233 4.193 3.960 0.000 0.000 0.278 99 G C 0.108 175.173 174.900 0.275 0.000 1.212 99 G CA -0.450 44.772 45.100 0.203 0.000 0.939 99 G HN 0.731 nan 8.290 nan 0.000 0.513 100 Q N -0.463 119.452 119.800 0.193 0.000 2.291 100 Q HA 0.270 4.610 4.340 0.000 0.000 0.205 100 Q C 1.280 177.403 176.000 0.205 0.000 0.970 100 Q CA 0.962 56.872 55.803 0.179 0.000 0.876 100 Q CB -0.010 28.797 28.738 0.114 0.000 0.935 100 Q HN 1.123 nan 8.270 nan 0.000 0.455 101 G N -0.357 108.528 108.800 0.141 0.000 2.712 101 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 101 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 101 G C -0.731 174.110 174.900 -0.098 0.000 1.181 101 G CA -0.618 44.377 45.100 -0.174 0.000 0.762 101 G HN -0.008 nan 8.290 nan 0.000 0.641 102 T N 2.141 116.632 114.554 -0.105 0.000 2.847 102 T HA 0.528 4.878 4.350 0.000 0.000 0.291 102 T C 0.125 174.852 174.700 0.044 0.000 0.998 102 T CA -0.692 61.425 62.100 0.029 0.000 0.967 102 T CB 1.364 70.305 68.868 0.121 0.000 0.954 102 T HN 0.628 nan 8.240 nan 0.000 0.441 103 K N 2.472 122.898 120.400 0.044 0.000 2.310 103 K HA 0.468 4.788 4.320 0.000 0.000 0.290 103 K C -0.465 176.229 176.600 0.156 0.000 1.077 103 K CA -0.475 55.856 56.287 0.074 0.000 0.922 103 K CB 0.756 33.307 32.500 0.085 0.000 1.057 103 K HN 0.305 nan 8.250 nan 0.000 0.479 104 V N 3.845 123.892 119.914 0.221 0.000 2.407 104 V HA 0.172 4.292 4.120 0.000 0.000 0.278 104 V C 0.355 176.654 176.094 0.342 0.000 1.037 104 V CA -0.536 61.909 62.300 0.241 0.000 0.900 104 V CB 1.070 33.044 31.823 0.252 0.000 0.983 104 V HN 0.717 nan 8.190 nan 0.000 0.459 105 E N 3.604 123.991 120.200 0.312 0.000 2.303 105 E HA 0.585 4.935 4.350 0.000 0.000 0.254 105 E C -1.179 175.554 176.600 0.222 0.000 0.979 105 E CA -0.871 55.744 56.400 0.357 0.000 0.843 105 E CB 2.434 32.311 29.700 0.295 0.000 1.245 105 E HN 0.316 nan 8.360 nan 0.000 0.413 106 I N 1.202 121.857 120.570 0.141 0.000 2.474 106 I HA 0.300 4.470 4.170 0.000 0.000 0.294 106 I C 0.054 176.183 176.117 0.020 0.000 1.005 106 I CA -0.609 60.719 61.300 0.046 0.000 1.113 106 I CB 1.406 39.384 38.000 -0.036 0.000 1.289 106 I HN 0.192 nan 8.210 nan 0.000 0.436 107 K N 5.600 125.986 120.400 -0.023 0.000 2.213 107 K HA 0.591 4.911 4.320 0.000 0.000 0.270 107 K C -0.314 176.128 176.600 -0.264 0.000 1.002 107 K CA -0.587 55.657 56.287 -0.072 0.000 0.868 107 K CB 2.188 34.709 32.500 0.035 0.000 1.093 107 K HN 0.644 nan 8.250 nan 0.000 0.454 108 R N -0.487 119.660 120.500 -0.588 0.000 2.906 108 R HA 0.348 4.688 4.340 0.000 0.000 0.258 108 R C -0.625 175.470 176.300 -0.342 0.000 1.156 108 R CA -0.845 54.977 56.100 -0.463 0.000 0.996 108 R CB -0.126 29.869 30.300 -0.508 0.000 1.259 108 R HN 0.490 nan 8.270 nan 0.000 0.462 109 T N -1.014 113.436 114.554 -0.172 0.000 2.900 109 T HA 0.288 4.638 4.350 0.000 0.000 0.307 109 T C 0.456 175.194 174.700 0.062 0.000 1.065 109 T CA -0.774 61.305 62.100 -0.034 0.000 1.105 109 T CB 0.710 69.569 68.868 -0.015 0.000 0.979 109 T HN 0.347 nan 8.240 nan 0.000 0.544 110 V N 2.104 122.100 119.914 0.137 0.000 2.599 110 V HA 0.456 4.576 4.120 0.000 0.000 0.300 110 V C 0.765 176.976 176.094 0.196 0.000 1.034 110 V CA 0.126 62.556 62.300 0.217 0.000 1.115 110 V CB -0.297 31.600 31.823 0.122 0.000 0.934 110 V HN 1.246 nan 8.190 nan 0.000 0.485 111 A N 4.667 127.665 122.820 0.296 0.000 2.374 111 A HA 0.873 5.193 4.320 0.000 0.000 0.305 111 A C -0.136 177.659 177.584 0.352 0.000 1.053 111 A CA -0.278 51.913 52.037 0.257 0.000 0.726 111 A CB 1.537 20.669 19.000 0.218 0.000 1.229 111 A HN 1.248 nan 8.150 nan 0.000 0.431 112 A N 3.573 126.547 122.820 0.256 0.000 2.310 112 A HA 0.816 5.136 4.320 0.000 0.000 0.299 112 A C -2.446 175.249 177.584 0.184 0.000 1.147 112 A CA -1.633 50.560 52.037 0.260 0.000 0.818 112 A CB -0.000 19.092 19.000 0.154 0.000 1.096 112 A HN 0.605 nan 8.150 nan 0.000 0.495 113 P HA 0.187 nan 4.420 nan 0.000 0.275 113 P C -0.475 176.837 177.300 0.019 0.000 1.227 113 P CA -0.077 63.059 63.100 0.060 0.000 0.781 113 P CB 0.931 32.503 31.700 -0.214 0.000 0.906 114 S N 1.301 117.043 115.700 0.071 0.000 2.499 114 S HA 0.271 4.741 4.470 0.000 0.000 0.275 114 S C 0.276 174.812 174.600 -0.108 0.000 1.257 114 S CA -0.516 57.665 58.200 -0.031 0.000 1.050 114 S CB 0.271 63.545 63.200 0.123 0.000 0.937 114 S HN 0.202 nan 8.310 nan 0.000 0.490 115 V N 4.897 124.592 119.914 -0.365 0.000 2.483 115 V HA 0.596 4.716 4.120 0.000 0.000 0.295 115 V C -0.679 175.045 176.094 -0.617 0.000 1.035 115 V CA -0.487 61.631 62.300 -0.304 0.000 0.896 115 V CB 0.742 32.426 31.823 -0.232 0.000 0.986 115 V HN 0.760 nan 8.190 nan 0.000 0.447 116 F N 4.016 123.926 119.950 -0.067 0.000 2.588 116 F HA 0.710 5.237 4.527 0.000 0.000 0.314 116 F C -0.263 175.418 175.800 -0.198 0.000 1.069 116 F CA -0.717 57.180 58.000 -0.170 0.000 0.931 116 F CB 2.106 40.992 39.000 -0.190 0.000 1.260 116 F HN 0.306 nan 8.300 nan 0.000 0.465 117 I N 1.654 122.124 120.570 -0.167 0.000 2.619 117 I HA 0.548 4.718 4.170 0.000 0.000 0.292 117 I C -1.863 174.035 176.117 -0.365 0.000 1.100 117 I CA -0.592 60.660 61.300 -0.080 0.000 1.043 117 I CB 1.549 39.618 38.000 0.115 0.000 1.239 117 I HN 0.442 nan 8.210 nan 0.000 0.420 118 F N 8.074 128.064 119.950 0.068 0.000 2.493 118 F HA 0.575 5.102 4.527 0.000 0.000 0.329 118 F C -2.170 173.492 175.800 -0.229 0.000 1.126 118 F CA -2.006 55.944 58.000 -0.084 0.000 0.937 118 F CB 1.514 40.496 39.000 -0.029 0.000 1.146 118 F HN 0.233 nan 8.300 nan 0.000 0.442 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -2.735 174.455 177.300 -0.183 0.000 1.252 119 P CA -1.768 61.036 63.100 -0.493 0.000 0.802 119 P CB 0.305 31.560 31.700 -0.742 0.000 1.035 120 P HA 0.076 nan 4.420 nan 0.000 0.269 120 P C 0.208 177.424 177.300 -0.140 0.000 1.209 120 P CA 0.092 63.054 63.100 -0.230 0.000 0.776 120 P CB 0.197 31.622 31.700 -0.459 0.000 0.876 121 S N 1.005 116.640 115.700 -0.109 0.000 2.562 121 S HA 0.021 4.491 4.470 0.000 0.000 0.281 121 S C 0.896 175.464 174.600 -0.053 0.000 1.333 121 S CA -0.195 57.965 58.200 -0.066 0.000 1.052 121 S CB -0.070 63.093 63.200 -0.061 0.000 0.884 121 S HN 0.291 nan 8.310 nan 0.000 0.506 122 D N 2.320 122.707 120.400 -0.021 0.000 2.178 122 D HA -0.087 4.553 4.640 0.000 0.000 0.201 122 D C 1.756 178.049 176.300 -0.011 0.000 0.980 122 D CA 1.308 55.307 54.000 -0.002 0.000 0.842 122 D CB -0.003 40.806 40.800 0.014 0.000 0.948 122 D HN 0.806 nan 8.370 nan 0.000 0.472 123 E N 0.099 120.286 120.200 -0.021 0.000 2.150 123 E HA -0.218 4.132 4.350 0.000 0.000 0.193 123 E C 1.914 178.494 176.600 -0.032 0.000 0.985 123 E CA 0.667 57.053 56.400 -0.022 0.000 0.814 123 E CB 0.090 29.775 29.700 -0.025 0.000 0.752 123 E HN 0.304 nan 8.360 nan 0.000 0.466 124 Q N -0.067 119.704 119.800 -0.049 0.000 2.123 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 124 Q C 2.093 178.058 176.000 -0.059 0.000 0.966 124 Q CA 0.697 56.462 55.803 -0.063 0.000 0.845 124 Q CB 0.116 28.798 28.738 -0.093 0.000 0.907 124 Q HN 0.237 nan 8.270 nan 0.000 0.439 125 L N 1.278 122.468 121.223 -0.055 0.000 2.187 125 L HA -0.200 4.140 4.340 0.000 0.000 0.213 125 L C 2.204 179.070 176.870 -0.005 0.000 1.100 125 L CA 1.589 56.411 54.840 -0.029 0.000 0.765 125 L CB -0.536 41.526 42.059 0.006 0.000 0.904 125 L HN 0.107 nan 8.230 nan 0.000 0.437 126 K N -0.478 119.918 120.400 -0.007 0.000 2.063 126 K HA -0.127 4.193 4.320 0.000 0.000 0.208 126 K C 2.174 178.771 176.600 -0.005 0.000 1.048 126 K CA 1.682 57.968 56.287 -0.002 0.000 0.928 126 K CB -0.573 31.924 32.500 -0.004 0.000 0.713 126 K HN 0.529 nan 8.250 nan 0.000 0.442 127 S N -0.830 114.862 115.700 -0.014 0.000 2.481 127 S HA 0.019 4.489 4.470 0.000 0.000 0.231 127 S C 1.471 176.063 174.600 -0.013 0.000 0.996 127 S CA 1.085 59.276 58.200 -0.015 0.000 0.942 127 S CB 0.118 63.305 63.200 -0.023 0.000 0.768 127 S HN 0.461 nan 8.310 nan 0.000 0.520 128 G N 0.478 109.270 108.800 -0.012 0.000 2.184 128 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 128 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 128 G C 0.180 175.072 174.900 -0.012 0.000 0.995 128 G CA 0.099 45.196 45.100 -0.004 0.000 0.651 128 G HN 1.155 nan 8.290 nan 0.000 0.511 129 T N -1.865 112.668 114.554 -0.035 0.000 2.949 129 T HA 0.914 5.264 4.350 0.000 0.000 0.287 129 T C -0.230 174.403 174.700 -0.113 0.000 1.034 129 T CA 0.076 62.141 62.100 -0.057 0.000 1.018 129 T CB 2.516 71.348 68.868 -0.060 0.000 1.135 129 T HN 1.838 nan 8.240 nan 0.000 0.532 130 A N 0.953 123.676 122.820 -0.161 0.000 2.442 130 A HA 0.666 4.986 4.320 0.000 0.000 0.284 130 A C -0.468 176.946 177.584 -0.284 0.000 1.058 130 A CA -0.771 51.075 52.037 -0.319 0.000 0.738 130 A CB 1.341 20.022 19.000 -0.532 0.000 1.242 130 A HN 0.712 nan 8.150 nan 0.000 0.421 131 S N 1.239 116.781 115.700 -0.262 0.000 2.530 131 S HA 0.563 5.033 4.470 0.000 0.000 0.322 131 S C -0.187 174.296 174.600 -0.195 0.000 1.085 131 S CA -0.450 57.630 58.200 -0.202 0.000 1.096 131 S CB 1.283 64.405 63.200 -0.130 0.000 0.988 131 S HN 0.656 nan 8.310 nan 0.000 0.466 132 V N 3.844 123.630 119.914 -0.212 0.000 2.481 132 V HA 0.541 4.661 4.120 0.000 0.000 0.286 132 V C -0.258 175.893 176.094 0.096 0.000 1.042 132 V CA -0.663 61.590 62.300 -0.078 0.000 0.928 132 V CB 1.578 33.312 31.823 -0.148 0.000 0.986 132 V HN 0.635 nan 8.190 nan 0.000 0.462 133 V N 3.380 123.497 119.914 0.340 0.000 2.407 133 V HA 0.333 4.453 4.120 0.000 0.000 0.291 133 V C -0.212 176.241 176.094 0.599 0.000 1.018 133 V CA -0.491 62.072 62.300 0.438 0.000 0.842 133 V CB 1.578 33.562 31.823 0.268 0.000 0.996 133 V HN 1.018 nan 8.190 nan 0.000 0.426 134 c N 7.373 126.316 118.600 0.570 0.000 2.295 134 c HA 0.651 5.221 4.570 0.000 0.000 0.331 134 c C -0.282 173.945 174.090 0.229 0.000 1.280 134 c CA -0.517 55.955 56.329 0.238 0.000 1.746 134 c CB 0.063 42.426 42.510 -0.244 0.000 2.328 134 c HN 0.886 nan 8.230 nan 0.000 0.521 135 L N 7.388 128.771 121.223 0.267 0.000 2.305 135 L HA 0.631 4.971 4.340 0.000 0.000 0.284 135 L C -1.377 175.636 176.870 0.238 0.000 1.013 135 L CA -0.328 54.689 54.840 0.296 0.000 0.819 135 L CB 1.310 43.640 42.059 0.451 0.000 1.227 135 L HN 0.635 nan 8.230 nan 0.000 0.417 136 L N 5.506 126.833 121.223 0.174 0.000 2.296 136 L HA 0.483 4.823 4.340 0.000 0.000 0.286 136 L C -0.179 176.888 176.870 0.330 0.000 1.023 136 L CA -0.037 54.880 54.840 0.128 0.000 0.812 136 L CB 1.365 43.342 42.059 -0.137 0.000 1.223 136 L HN 0.556 nan 8.230 nan 0.000 0.421 137 N N 2.213 121.122 118.700 0.349 0.000 2.314 137 N HA 0.359 5.099 4.740 0.000 0.000 0.294 137 N C -0.951 174.754 175.510 0.325 0.000 1.029 137 N CA -0.673 52.578 53.050 0.333 0.000 0.845 137 N CB 1.015 39.695 38.487 0.322 0.000 1.321 137 N HN 0.516 nan 8.380 nan 0.000 0.481 138 N N 1.226 120.051 118.700 0.208 0.000 2.608 138 N HA -0.224 4.516 4.740 0.000 0.000 0.273 138 N C -1.534 174.092 175.510 0.194 0.000 1.133 138 N CA 0.877 53.992 53.050 0.108 0.000 0.726 138 N CB -1.305 37.239 38.487 0.096 0.000 0.890 138 N HN 0.445 nan 8.380 nan 0.000 0.548 139 F N -1.159 118.849 119.950 0.097 0.000 2.588 139 F HA 0.800 5.327 4.527 -0.000 0.000 0.314 139 F C -0.849 175.118 175.800 0.279 0.000 1.069 139 F CA -1.400 56.669 58.000 0.115 0.000 0.931 139 F CB 1.344 40.279 39.000 -0.110 0.000 1.260 139 F HN 0.028 nan 8.300 nan 0.000 0.465 140 Y N 2.770 123.300 120.300 0.383 0.000 2.492 140 Y HA 0.697 5.247 4.550 -0.000 0.000 0.346 140 Y C -2.974 173.207 175.900 0.467 0.000 0.997 140 Y CA -2.458 55.855 58.100 0.356 0.000 1.025 140 Y CB 2.775 41.331 38.460 0.160 0.000 1.263 140 Y HN 0.474 nan 8.280 nan 0.000 0.454 141 P HA 0.304 nan 4.420 nan 0.000 0.293 141 P C 0.051 177.302 177.300 -0.081 0.000 1.304 141 P CA -0.279 62.344 63.100 -0.795 0.000 0.767 141 P CB 0.905 32.201 31.700 -0.673 0.000 1.247 142 R N -0.072 120.199 120.500 -0.382 0.000 2.096 142 R HA -0.113 4.227 4.340 0.000 0.000 0.235 142 R C 0.117 176.411 176.300 -0.010 0.000 1.127 142 R CA 1.238 57.055 56.100 -0.473 0.000 0.968 142 R CB -0.619 29.078 30.300 -1.005 0.000 0.861 142 R HN 0.380 nan 8.270 nan 0.000 0.440 143 E N 0.867 121.046 120.200 -0.034 0.000 2.175 143 E HA 0.073 4.423 4.350 0.000 0.000 0.247 143 E C -1.144 175.523 176.600 0.111 0.000 1.259 143 E CA 0.595 57.004 56.400 0.014 0.000 0.969 143 E CB 0.763 30.451 29.700 -0.021 0.000 1.051 143 E HN 0.398 nan 8.360 nan 0.000 0.448 144 A N 3.768 126.618 122.820 0.050 0.000 2.449 144 A HA 0.592 4.912 4.320 0.000 0.000 0.302 144 A C -0.793 176.751 177.584 -0.066 0.000 1.048 144 A CA -0.897 51.123 52.037 -0.028 0.000 0.708 144 A CB 1.362 20.141 19.000 -0.368 0.000 1.274 144 A HN 0.350 nan 8.150 nan 0.000 0.410 145 K N 2.135 122.493 120.400 -0.070 0.000 2.339 145 K HA 0.613 4.933 4.320 0.000 0.000 0.264 145 K C -1.464 175.073 176.600 -0.106 0.000 0.986 145 K CA -0.349 55.900 56.287 -0.065 0.000 0.866 145 K CB 1.267 33.743 32.500 -0.040 0.000 1.103 145 K HN 0.466 nan 8.250 nan 0.000 0.441 146 V N 4.021 123.869 119.914 -0.110 0.000 2.483 146 V HA 0.370 4.490 4.120 0.000 0.000 0.295 146 V C -0.548 175.462 176.094 -0.141 0.000 1.035 146 V CA -0.758 61.438 62.300 -0.173 0.000 0.896 146 V CB 1.431 33.130 31.823 -0.207 0.000 0.986 146 V HN 0.808 nan 8.190 nan 0.000 0.447 147 Q N 2.471 122.157 119.800 -0.191 0.000 2.305 147 Q HA 0.446 4.786 4.340 0.000 0.000 0.271 147 Q C -1.867 174.056 176.000 -0.129 0.000 1.046 147 Q CA -0.509 55.241 55.803 -0.088 0.000 0.798 147 Q CB 2.016 30.734 28.738 -0.034 0.000 1.286 147 Q HN 0.729 nan 8.270 nan 0.000 0.435 148 W N 2.514 123.825 121.300 0.019 0.000 2.381 148 W HA 0.503 5.163 4.660 0.000 0.000 0.329 148 W C -0.286 176.236 176.519 0.006 0.000 1.157 148 W CA -0.353 57.012 57.345 0.034 0.000 1.240 148 W CB 1.234 30.731 29.460 0.061 0.000 1.199 148 W HN 0.341 nan 8.180 nan 0.000 0.579 149 K N 1.821 122.390 120.400 0.281 0.000 2.579 149 K HA 0.420 4.740 4.320 0.000 0.000 0.250 149 K C -1.426 175.195 176.600 0.035 0.000 0.952 149 K CA -0.521 55.829 56.287 0.105 0.000 0.857 149 K CB 1.571 34.089 32.500 0.029 0.000 1.123 149 K HN 0.192 nan 8.250 nan 0.000 0.433 150 V N 3.990 123.851 119.914 -0.088 0.000 2.318 150 V HA 0.183 4.303 4.120 0.000 0.000 0.271 150 V C -0.262 175.622 176.094 -0.350 0.000 1.030 150 V CA -0.695 61.392 62.300 -0.355 0.000 0.844 150 V CB 0.937 32.489 31.823 -0.451 0.000 1.015 150 V HN 0.860 nan 8.190 nan 0.000 0.460 151 D N 4.452 124.665 120.400 -0.312 0.000 2.697 151 D HA -0.201 4.439 4.640 0.000 0.000 0.238 151 D C 0.684 176.912 176.300 -0.119 0.000 1.152 151 D CA 0.999 54.887 54.000 -0.185 0.000 0.666 151 D CB -0.861 39.863 40.800 -0.127 0.000 1.037 151 D HN 0.969 nan 8.370 nan 0.000 0.423 152 N N -2.290 116.350 118.700 -0.099 0.000 2.708 152 N HA -0.229 4.511 4.740 0.000 0.000 0.249 152 N C -0.297 175.181 175.510 -0.053 0.000 1.097 152 N CA 1.312 54.325 53.050 -0.061 0.000 0.710 152 N CB -0.774 37.684 38.487 -0.048 0.000 1.032 152 N HN 0.588 nan 8.380 nan 0.000 0.551 153 A N 0.133 122.912 122.820 -0.069 0.000 2.318 153 A HA 0.683 5.003 4.320 0.000 0.000 0.317 153 A C 0.680 178.249 177.584 -0.024 0.000 1.159 153 A CA -0.971 51.033 52.037 -0.055 0.000 0.799 153 A CB 0.686 19.633 19.000 -0.088 0.000 1.194 153 A HN 0.417 nan 8.150 nan 0.000 0.479 154 L N 0.344 121.566 121.223 -0.001 0.000 2.456 154 L HA 0.419 4.759 4.340 0.000 0.000 0.266 154 L C -0.223 176.671 176.870 0.040 0.000 1.258 154 L CA -0.281 54.577 54.840 0.030 0.000 0.823 154 L CB 0.236 42.309 42.059 0.024 0.000 1.100 154 L HN 0.588 nan 8.230 nan 0.000 0.531 155 Q N 0.385 120.231 119.800 0.076 0.000 2.451 155 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 155 Q C -1.441 174.599 176.000 0.067 0.000 1.099 155 Q CA -0.676 55.171 55.803 0.073 0.000 0.806 155 Q CB 2.313 31.122 28.738 0.117 0.000 1.419 155 Q HN 0.865 nan 8.270 nan 0.000 0.427 156 S N -0.818 114.908 115.700 0.045 0.000 2.557 156 S HA 0.528 4.998 4.470 0.000 0.000 0.291 156 S C 0.518 175.137 174.600 0.033 0.000 1.116 156 S CA -0.394 57.829 58.200 0.038 0.000 0.992 156 S CB 1.613 64.828 63.200 0.025 0.000 1.028 156 S HN 0.889 nan 8.310 nan 0.000 0.484 157 G N 2.656 111.479 108.800 0.039 0.000 2.483 157 G HA2 -0.328 3.632 3.960 0.000 0.000 0.309 157 G HA3 -0.328 3.632 3.960 0.000 0.000 0.309 157 G C 0.281 175.192 174.900 0.018 0.000 0.908 157 G CA 1.129 46.248 45.100 0.031 0.000 0.943 157 G HN 1.001 nan 8.290 nan 0.000 0.511 158 N N -1.725 116.981 118.700 0.010 0.000 2.282 158 N HA 0.336 5.076 4.740 0.000 0.000 0.240 158 N C 0.171 175.651 175.510 -0.050 0.000 1.182 158 N CA 0.045 53.082 53.050 -0.020 0.000 0.874 158 N CB 0.838 39.306 38.487 -0.031 0.000 1.126 158 N HN 0.406 nan 8.380 nan 0.000 0.516 159 S N -0.473 115.225 115.700 -0.003 0.000 2.536 159 S HA 0.382 4.852 4.470 0.000 0.000 0.271 159 S C -1.302 173.346 174.600 0.081 0.000 1.134 159 S CA -0.813 57.399 58.200 0.020 0.000 0.897 159 S CB 2.278 65.529 63.200 0.086 0.000 1.094 159 S HN 0.187 nan 8.310 nan 0.000 0.473 160 Q N 0.858 120.711 119.800 0.089 0.000 2.375 160 Q HA 0.480 4.820 4.340 0.000 0.000 0.271 160 Q C -1.156 174.913 176.000 0.114 0.000 1.074 160 Q CA -0.660 55.195 55.803 0.086 0.000 0.808 160 Q CB 2.664 31.434 28.738 0.052 0.000 1.327 160 Q HN 0.738 nan 8.270 nan 0.000 0.441 161 E N 0.738 120.997 120.200 0.098 0.000 2.191 161 E HA 0.466 4.816 4.350 0.000 0.000 0.274 161 E C -1.166 175.481 176.600 0.079 0.000 0.948 161 E CA -0.407 56.053 56.400 0.099 0.000 0.802 161 E CB 2.093 31.844 29.700 0.085 0.000 1.137 161 E HN 0.248 nan 8.360 nan 0.000 0.397 162 S N 1.769 117.520 115.700 0.085 0.000 2.532 162 S HA 0.473 4.943 4.470 0.000 0.000 0.299 162 S C -1.159 173.493 174.600 0.087 0.000 1.105 162 S CA -0.662 57.582 58.200 0.074 0.000 1.018 162 S CB 1.062 64.301 63.200 0.065 0.000 1.021 162 S HN 0.243 nan 8.310 nan 0.000 0.483 163 V N 4.091 124.053 119.914 0.079 0.000 2.448 163 V HA 0.446 4.567 4.120 0.000 0.000 0.295 163 V C 0.614 176.764 176.094 0.094 0.000 1.025 163 V CA -0.818 61.536 62.300 0.090 0.000 0.859 163 V CB 1.553 33.406 31.823 0.050 0.000 0.988 163 V HN 0.909 nan 8.190 nan 0.000 0.431 164 T N 3.527 118.142 114.554 0.103 0.000 2.906 164 T HA 0.078 4.428 4.350 0.000 0.000 0.320 164 T C 0.161 174.944 174.700 0.138 0.000 1.088 164 T CA 0.422 62.578 62.100 0.093 0.000 1.120 164 T CB 0.473 69.375 68.868 0.057 0.000 1.000 164 T HN 0.806 nan 8.240 nan 0.000 0.550 165 E N 1.336 121.602 120.200 0.110 0.000 2.301 165 E HA 0.163 4.513 4.350 0.000 0.000 0.275 165 E C -0.030 176.502 176.600 -0.112 0.000 1.030 165 E CA -0.381 56.097 56.400 0.129 0.000 0.852 165 E CB 0.709 30.549 29.700 0.232 0.000 1.060 165 E HN 0.503 nan 8.360 nan 0.000 0.401 166 Q N 2.337 121.841 119.800 -0.494 0.000 2.304 166 Q HA -0.119 4.221 4.340 0.000 0.000 0.315 166 Q C -0.657 174.927 176.000 -0.693 0.000 1.075 166 Q CA 0.326 55.514 55.803 -1.025 0.000 0.988 166 Q CB 0.411 28.273 28.738 -1.460 0.000 1.146 166 Q HN 0.529 nan 8.270 nan 0.000 0.383 167 D N 0.932 121.042 120.400 -0.484 0.000 2.399 167 D HA -0.020 4.620 4.640 0.000 0.000 0.241 167 D C 0.734 176.943 176.300 -0.152 0.000 1.133 167 D CA 0.601 54.462 54.000 -0.232 0.000 0.890 167 D CB 0.931 41.618 40.800 -0.188 0.000 1.201 167 D HN 0.564 nan 8.370 nan 0.000 0.432 168 S N 2.579 118.266 115.700 -0.023 0.000 2.436 168 S HA -0.044 4.426 4.470 0.000 0.000 0.228 168 S C 1.443 176.049 174.600 0.010 0.000 1.014 168 S CA 0.448 58.676 58.200 0.047 0.000 0.950 168 S CB 0.057 63.309 63.200 0.087 0.000 0.784 168 S HN 0.422 nan 8.310 nan 0.000 0.504 169 K N 1.456 121.844 120.400 -0.020 0.000 2.054 169 K HA 0.009 4.329 4.320 0.000 0.000 0.207 169 K C 1.591 178.161 176.600 -0.049 0.000 1.031 169 K CA 1.441 57.715 56.287 -0.023 0.000 0.952 169 K CB -0.235 32.255 32.500 -0.017 0.000 0.775 169 K HN 0.512 nan 8.250 nan 0.000 0.447 170 D N -0.902 119.454 120.400 -0.072 0.000 2.367 170 D HA 0.034 4.674 4.640 0.000 0.000 0.207 170 D C 0.017 176.228 176.300 -0.149 0.000 1.034 170 D CA 0.157 54.103 54.000 -0.090 0.000 0.861 170 D CB 0.485 41.245 40.800 -0.066 0.000 0.943 170 D HN -0.016 nan 8.370 nan 0.000 0.515 171 S N -1.065 114.518 115.700 -0.195 0.000 3.482 171 S HA -0.179 4.291 4.470 0.000 0.000 0.294 171 S C 0.544 174.917 174.600 -0.378 0.000 1.244 171 S CA 0.896 58.913 58.200 -0.304 0.000 0.911 171 S CB -2.714 60.327 63.200 -0.265 0.000 1.070 171 S HN 0.846 nan 8.310 nan 0.000 0.614 172 T N -1.035 113.333 114.554 -0.310 0.000 2.847 172 T HA 0.709 5.059 4.350 0.000 0.000 0.279 172 T C -0.082 174.293 174.700 -0.542 0.000 0.984 172 T CA -0.471 61.460 62.100 -0.282 0.000 0.988 172 T CB 0.823 69.616 68.868 -0.124 0.000 1.040 172 T HN 0.216 nan 8.240 nan 0.000 0.528 173 Y N -0.733 119.297 120.300 -0.450 0.000 2.602 173 Y HA 0.647 5.197 4.550 0.000 0.000 0.330 173 Y C 0.610 176.084 175.900 -0.711 0.000 1.114 173 Y CA -0.863 56.862 58.100 -0.626 0.000 1.182 173 Y CB 2.433 40.380 38.460 -0.854 0.000 1.305 173 Y HN 0.775 nan 8.280 nan 0.000 0.502 174 S N 1.345 116.947 115.700 -0.162 0.000 2.595 174 S HA 0.747 5.217 4.470 0.000 0.000 0.281 174 S C -1.826 172.919 174.600 0.242 0.000 1.117 174 S CA -0.813 57.451 58.200 0.106 0.000 0.873 174 S CB 2.155 65.416 63.200 0.102 0.000 1.108 174 S HN 0.568 nan 8.310 nan 0.000 0.477 175 L N 2.005 123.442 121.223 0.358 0.000 2.513 175 L HA 0.722 5.062 4.340 0.000 0.000 0.261 175 L C -1.137 175.848 176.870 0.191 0.000 0.945 175 L CA -0.196 54.806 54.840 0.271 0.000 0.848 175 L CB 1.992 44.255 42.059 0.341 0.000 1.334 175 L HN 0.795 nan 8.230 nan 0.000 0.407 176 S N 2.408 118.199 115.700 0.151 0.000 2.478 176 S HA 0.668 5.138 4.470 0.000 0.000 0.312 176 S C -0.797 173.901 174.600 0.162 0.000 1.094 176 S CA -0.515 57.777 58.200 0.153 0.000 1.081 176 S CB 1.848 65.123 63.200 0.125 0.000 1.007 176 S HN 0.612 nan 8.310 nan 0.000 0.475 177 S N 2.302 118.131 115.700 0.215 0.000 2.451 177 S HA 0.662 5.132 4.470 0.000 0.000 0.301 177 S C -0.753 174.116 174.600 0.448 0.000 1.116 177 S CA -0.471 57.916 58.200 0.312 0.000 1.093 177 S CB 0.814 64.200 63.200 0.310 0.000 1.017 177 S HN 0.823 nan 8.310 nan 0.000 0.482 178 T N 5.361 120.098 114.554 0.305 0.000 2.893 178 T HA 0.320 4.670 4.350 0.000 0.000 0.324 178 T C -0.618 174.060 174.700 -0.037 0.000 1.082 178 T CA -0.408 61.783 62.100 0.152 0.000 0.983 178 T CB 0.596 69.505 68.868 0.070 0.000 1.005 178 T HN 0.477 nan 8.240 nan 0.000 0.475 179 L N 4.701 125.716 121.223 -0.345 0.000 2.283 179 L HA 0.421 4.761 4.340 0.000 0.000 0.287 179 L C -0.029 176.618 176.870 -0.373 0.000 1.073 179 L CA 0.329 54.773 54.840 -0.659 0.000 0.822 179 L CB 0.170 41.282 42.059 -1.578 0.000 1.186 179 L HN 0.547 nan 8.230 nan 0.000 0.436 180 T N 6.322 120.741 114.554 -0.225 0.000 2.795 180 T HA 0.690 5.040 4.350 0.000 0.000 0.282 180 T C -0.138 174.496 174.700 -0.109 0.000 0.980 180 T CA -0.455 61.557 62.100 -0.148 0.000 1.012 180 T CB 1.029 69.842 68.868 -0.091 0.000 0.936 180 T HN 0.452 nan 8.240 nan 0.000 0.457 181 L N 1.359 122.529 121.223 -0.089 0.000 2.397 181 L HA 0.636 4.976 4.340 0.000 0.000 0.251 181 L C 0.364 177.230 176.870 -0.007 0.000 1.064 181 L CA -1.323 53.507 54.840 -0.017 0.000 0.859 181 L CB 2.157 44.249 42.059 0.056 0.000 1.468 181 L HN 0.720 nan 8.230 nan 0.000 0.411 182 S N -0.924 114.799 115.700 0.039 0.000 2.632 182 S HA 0.222 4.692 4.470 0.000 0.000 0.267 182 S C 0.676 175.327 174.600 0.085 0.000 1.276 182 S CA -0.576 57.649 58.200 0.042 0.000 0.998 182 S CB 1.619 64.846 63.200 0.045 0.000 0.953 182 S HN 0.709 nan 8.310 nan 0.000 0.547 183 K N 0.745 121.186 120.400 0.068 0.000 2.057 183 K HA -0.141 4.179 4.320 0.000 0.000 0.207 183 K C 2.152 178.847 176.600 0.159 0.000 1.049 183 K CA 1.451 57.808 56.287 0.117 0.000 0.931 183 K CB -0.900 31.644 32.500 0.072 0.000 0.714 183 K HN 0.794 nan 8.250 nan 0.000 0.440 184 A N 1.045 123.926 122.820 0.102 0.000 1.873 184 A HA -0.199 4.121 4.320 0.000 0.000 0.215 184 A C 1.829 179.470 177.584 0.095 0.000 1.186 184 A CA 2.064 54.149 52.037 0.080 0.000 0.616 184 A CB -0.673 18.357 19.000 0.050 0.000 0.823 184 A HN 0.494 nan 8.150 nan 0.000 0.442 185 D N -2.336 118.140 120.400 0.126 0.000 2.144 185 D HA -0.167 4.473 4.640 0.000 0.000 0.200 185 D C 1.697 178.163 176.300 0.276 0.000 0.978 185 D CA 1.286 55.386 54.000 0.167 0.000 0.833 185 D CB -0.185 40.710 40.800 0.159 0.000 0.961 185 D HN 0.572 nan 8.370 nan 0.000 0.470 186 Y N 0.973 121.368 120.300 0.157 0.000 2.242 186 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 186 Y C 1.728 177.764 175.900 0.227 0.000 1.137 186 Y CA 1.104 59.336 58.100 0.219 0.000 1.181 186 Y CB 0.211 38.711 38.460 0.066 0.000 0.989 186 Y HN -0.092 nan 8.280 nan 0.000 0.527 187 E N 0.288 120.533 120.200 0.076 0.000 2.511 187 E HA -0.108 4.242 4.350 0.000 0.000 0.196 187 E C 0.976 177.522 176.600 -0.090 0.000 1.066 187 E CA 0.466 56.841 56.400 -0.040 0.000 0.871 187 E CB 0.216 29.943 29.700 0.045 0.000 0.863 187 E HN 0.211 nan 8.360 nan 0.000 0.520 188 K N 0.078 120.404 120.400 -0.123 0.000 2.399 188 K HA 0.121 4.441 4.320 0.000 0.000 0.204 188 K C -0.915 175.322 176.600 -0.605 0.000 1.023 188 K CA 0.089 56.192 56.287 -0.308 0.000 1.127 188 K CB 0.114 32.421 32.500 -0.322 0.000 0.856 188 K HN 0.033 nan 8.250 nan 0.000 0.514 189 H N -1.513 117.485 119.070 -0.120 0.000 2.961 189 H HA 0.263 4.819 4.556 0.000 0.000 0.371 189 H C 0.298 175.473 175.328 -0.254 0.000 1.190 189 H CA -0.817 55.103 56.048 -0.214 0.000 1.138 189 H CB 1.921 31.490 29.762 -0.322 0.000 1.816 189 H HN -0.076 nan 8.280 nan 0.000 0.551 190 K N 0.513 120.824 120.400 -0.148 0.000 2.306 190 K HA 0.228 4.548 4.320 0.000 0.000 0.200 190 K C -0.306 176.162 176.600 -0.220 0.000 1.083 190 K CA 0.412 56.616 56.287 -0.138 0.000 0.959 190 K CB 0.618 33.065 32.500 -0.088 0.000 0.994 190 K HN 0.176 nan 8.250 nan 0.000 0.492 191 V N 2.903 122.623 119.914 -0.322 0.000 2.383 191 V HA 0.267 4.387 4.120 0.000 0.000 0.275 191 V C -1.275 174.484 176.094 -0.557 0.000 1.036 191 V CA -0.572 61.530 62.300 -0.330 0.000 0.889 191 V CB 0.290 31.992 31.823 -0.201 0.000 0.985 191 V HN 0.140 nan 8.190 nan 0.000 0.459 192 Y N 2.950 122.994 120.300 -0.428 0.000 2.393 192 Y HA 0.778 5.328 4.550 0.000 0.000 0.341 192 Y C 0.288 176.132 175.900 -0.092 0.000 0.988 192 Y CA -0.517 57.411 58.100 -0.287 0.000 1.078 192 Y CB 2.197 40.372 38.460 -0.475 0.000 1.203 192 Y HN 0.701 nan 8.280 nan 0.000 0.453 193 A N 1.692 124.675 122.820 0.272 0.000 2.517 193 A HA 0.687 5.007 4.320 0.000 0.000 0.297 193 A C -1.227 176.433 177.584 0.126 0.000 1.050 193 A CA -0.820 51.323 52.037 0.176 0.000 0.694 193 A CB 0.291 19.318 19.000 0.045 0.000 1.277 193 A HN 0.957 nan 8.150 nan 0.000 0.400 194 c N 0.644 119.152 118.600 -0.153 0.000 2.382 194 c HA 0.856 5.426 4.570 0.000 0.000 0.327 194 c C -0.209 173.696 174.090 -0.308 0.000 1.250 194 c CA -0.625 55.387 56.329 -0.528 0.000 1.707 194 c CB 0.665 42.485 42.510 -1.150 0.000 2.272 194 c HN 0.952 nan 8.230 nan 0.000 0.506 195 E N 2.397 122.434 120.200 -0.271 0.000 2.114 195 E HA 0.525 4.875 4.350 0.000 0.000 0.266 195 E C -1.077 175.411 176.600 -0.186 0.000 0.896 195 E CA -0.341 55.954 56.400 -0.174 0.000 0.750 195 E CB 1.388 31.021 29.700 -0.111 0.000 1.121 195 E HN 0.729 nan 8.360 nan 0.000 0.413 196 V N 4.249 124.058 119.914 -0.175 0.000 2.432 196 V HA 0.279 4.399 4.120 0.000 0.000 0.275 196 V C -0.063 175.960 176.094 -0.119 0.000 1.043 196 V CA -0.339 61.855 62.300 -0.177 0.000 0.925 196 V CB 1.522 33.223 31.823 -0.203 0.000 0.985 196 V HN 0.688 nan 8.190 nan 0.000 0.466 197 T N 4.484 118.978 114.554 -0.101 0.000 2.791 197 T HA 0.564 4.914 4.350 0.000 0.000 0.288 197 T C -0.836 173.867 174.700 0.005 0.000 0.999 197 T CA -0.424 61.647 62.100 -0.050 0.000 0.952 197 T CB 0.828 69.667 68.868 -0.048 0.000 0.938 197 T HN 0.778 nan 8.240 nan 0.000 0.444 198 H N 0.973 119.974 119.070 -0.116 0.000 2.961 198 H HA 0.343 4.899 4.556 0.000 0.000 0.371 198 H C 0.812 176.106 175.328 -0.057 0.000 1.190 198 H CA -0.771 55.211 56.048 -0.110 0.000 1.138 198 H CB 2.083 31.753 29.762 -0.154 0.000 1.816 198 H HN 0.540 nan 8.280 nan 0.000 0.551 199 Q N 2.227 121.660 119.800 -0.612 0.000 2.234 199 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 199 Q C 1.360 177.168 176.000 -0.321 0.000 0.980 199 Q CA 1.908 57.457 55.803 -0.423 0.000 0.869 199 Q CB -0.167 28.327 28.738 -0.407 0.000 0.912 199 Q HN 0.913 nan 8.270 nan 0.000 0.436 200 G N 1.781 110.337 108.800 -0.407 0.000 2.556 200 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 200 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 200 G C 0.777 175.688 174.900 0.018 0.000 1.258 200 G CA 0.633 45.718 45.100 -0.025 0.000 0.811 200 G HN 0.397 nan 8.290 nan 0.000 0.557 201 L N 1.082 122.339 121.223 0.056 0.000 2.461 201 L HA 0.334 4.674 4.340 0.000 0.000 0.272 201 L C 1.367 178.233 176.870 -0.007 0.000 1.197 201 L CA 0.694 55.547 54.840 0.021 0.000 0.836 201 L CB 0.569 42.637 42.059 0.015 0.000 1.105 201 L HN 0.312 nan 8.230 nan 0.000 0.477 202 S N 1.039 116.732 115.700 -0.011 0.000 2.388 202 S HA -0.064 4.406 4.470 0.000 0.000 0.223 202 S C 1.067 175.655 174.600 -0.021 0.000 1.034 202 S CA 0.468 58.657 58.200 -0.018 0.000 0.963 202 S CB -0.119 63.073 63.200 -0.014 0.000 0.827 202 S HN 0.743 nan 8.310 nan 0.000 0.481 203 S N 3.115 118.802 115.700 -0.022 0.000 2.448 203 S HA 0.505 4.975 4.470 0.000 0.000 0.320 203 S C -2.965 171.615 174.600 -0.033 0.000 1.071 203 S CA -1.866 56.318 58.200 -0.026 0.000 1.113 203 S CB 0.227 63.412 63.200 -0.025 0.000 0.972 203 S HN 0.047 nan 8.310 nan 0.000 0.465 204 P HA -0.059 nan 4.420 nan 0.000 0.247 204 P C -0.383 176.883 177.300 -0.057 0.000 1.141 204 P CA 0.271 63.343 63.100 -0.047 0.000 0.858 204 P CB 0.086 31.758 31.700 -0.046 0.000 0.804 205 V N 4.950 124.824 119.914 -0.067 0.000 2.686 205 V HA 0.230 4.350 4.120 0.000 0.000 0.295 205 V C 0.140 176.177 176.094 -0.094 0.000 1.055 205 V CA 0.577 62.831 62.300 -0.078 0.000 1.050 205 V CB 0.929 32.700 31.823 -0.087 0.000 0.984 205 V HN 0.509 nan 8.190 nan 0.000 0.482 206 T N 6.399 120.903 114.554 -0.084 0.000 2.841 206 T HA 0.572 4.922 4.350 0.000 0.000 0.283 206 T C -0.879 173.776 174.700 -0.076 0.000 1.000 206 T CA -0.685 61.364 62.100 -0.085 0.000 0.977 206 T CB 1.664 70.494 68.868 -0.063 0.000 0.979 206 T HN 0.644 nan 8.240 nan 0.000 0.446 207 K N 1.690 122.044 120.400 -0.075 0.000 2.378 207 K HA 0.766 5.086 4.320 0.000 0.000 0.252 207 K C -0.931 175.690 176.600 0.036 0.000 0.931 207 K CA -0.472 55.790 56.287 -0.041 0.000 0.794 207 K CB 1.540 33.991 32.500 -0.082 0.000 1.181 207 K HN 0.822 nan 8.250 nan 0.000 0.425 208 S N 1.617 117.374 115.700 0.096 0.000 2.596 208 S HA 0.830 5.300 4.470 0.000 0.000 0.270 208 S C -1.254 173.512 174.600 0.276 0.000 1.155 208 S CA -0.988 57.312 58.200 0.167 0.000 0.827 208 S CB 0.837 64.070 63.200 0.055 0.000 1.130 208 S HN 0.549 nan 8.310 nan 0.000 0.467 209 F N -0.861 119.168 119.950 0.132 0.000 2.662 209 F HA 0.811 5.338 4.527 0.000 0.000 0.312 209 F C -1.703 174.193 175.800 0.160 0.000 1.113 209 F CA -0.988 57.089 58.000 0.128 0.000 0.951 209 F CB 1.169 40.248 39.000 0.133 0.000 1.344 209 F HN 0.523 nan 8.300 nan 0.000 0.462 210 N N 1.675 120.503 118.700 0.214 0.000 2.314 210 N HA 0.397 5.137 4.740 0.000 0.000 0.294 210 N C -0.904 174.763 175.510 0.261 0.000 1.029 210 N CA -0.889 52.226 53.050 0.107 0.000 0.845 210 N CB 2.364 40.891 38.487 0.066 0.000 1.321 210 N HN 0.876 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.631 120.500 0.219 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.247 56.100 0.245 0.000 0.921 211 R CB 0.000 30.414 30.300 0.190 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535