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 2fjf_1_S DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ 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 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 1.211 121.794 120.570 0.021 0.000 2.618 2 I HA 0.011 4.181 4.170 0.000 0.000 0.284 2 I C 0.726 176.854 176.117 0.018 0.000 1.146 2 I CA 0.601 61.913 61.300 0.021 0.000 1.425 2 I CB 0.721 38.730 38.000 0.016 0.000 1.383 2 I HN 0.197 nan 8.210 nan 0.000 0.562 3 Q N 5.834 125.650 119.800 0.026 0.000 2.230 3 Q HA 0.569 4.909 4.340 0.000 0.000 0.253 3 Q C -1.012 175.007 176.000 0.032 0.000 0.919 3 Q CA -0.372 55.452 55.803 0.034 0.000 0.908 3 Q CB 1.376 30.138 28.738 0.040 0.000 1.245 3 Q HN 0.405 nan 8.270 nan 0.000 0.437 4 M N 2.148 121.772 119.600 0.039 0.000 2.311 4 M HA 0.442 4.922 4.480 0.000 0.000 0.325 4 M C -0.994 175.349 176.300 0.071 0.000 1.061 4 M CA -0.456 54.867 55.300 0.038 0.000 0.957 4 M CB 1.547 34.146 32.600 -0.002 0.000 1.646 4 M HN 0.511 nan 8.290 nan 0.000 0.434 5 T N 2.678 117.280 114.554 0.080 0.000 2.809 5 T HA 0.526 4.876 4.350 0.000 0.000 0.284 5 T C -0.139 174.632 174.700 0.117 0.000 0.992 5 T CA -0.725 61.431 62.100 0.093 0.000 0.957 5 T CB 1.858 70.774 68.868 0.079 0.000 0.942 5 T HN 0.511 nan 8.240 nan 0.000 0.439 6 Q N 1.469 121.347 119.800 0.130 0.000 2.205 6 Q HA 0.736 5.076 4.340 0.000 0.000 0.249 6 Q C -0.519 175.560 176.000 0.132 0.000 0.948 6 Q CA -0.869 55.035 55.803 0.169 0.000 0.895 6 Q CB 1.450 30.304 28.738 0.194 0.000 1.249 6 Q HN 0.777 nan 8.270 nan 0.000 0.458 7 S N 0.981 116.764 115.700 0.139 0.000 2.575 7 S HA 0.599 5.069 4.470 0.000 0.000 0.278 7 S C -2.637 172.016 174.600 0.087 0.000 1.139 7 S CA -1.318 56.940 58.200 0.096 0.000 0.954 7 S CB 1.767 65.015 63.200 0.080 0.000 1.054 7 S HN 0.389 nan 8.310 nan 0.000 0.483 8 P HA 0.470 nan 4.420 nan 0.000 0.306 8 P C 0.399 177.736 177.300 0.062 0.000 1.309 8 P CA -0.658 62.477 63.100 0.058 0.000 0.759 8 P CB 0.630 32.356 31.700 0.044 0.000 1.314 9 S N -1.409 114.321 115.700 0.050 0.000 2.406 9 S HA 0.042 4.512 4.470 0.000 0.000 0.228 9 S C 0.859 175.486 174.600 0.044 0.000 1.020 9 S CA 0.779 59.006 58.200 0.044 0.000 0.965 9 S CB -0.403 62.818 63.200 0.036 0.000 0.798 9 S HN 0.698 nan 8.310 nan 0.000 0.488 10 S N 0.143 115.872 115.700 0.048 0.000 2.565 10 S HA 0.743 5.213 4.470 0.000 0.000 0.269 10 S C -1.254 173.381 174.600 0.060 0.000 1.153 10 S CA -1.235 57.000 58.200 0.059 0.000 0.835 10 S CB 1.861 65.090 63.200 0.048 0.000 1.122 10 S HN 0.341 nan 8.310 nan 0.000 0.462 11 L N -2.127 119.142 121.223 0.076 0.000 2.568 11 L HA 0.995 5.335 4.340 0.000 0.000 0.257 11 L C -1.149 175.772 176.870 0.085 0.000 1.024 11 L CA -0.648 54.233 54.840 0.069 0.000 0.854 11 L CB 1.837 43.931 42.059 0.059 0.000 1.460 11 L HN 0.601 nan 8.230 nan 0.000 0.409 12 S N 0.576 116.324 115.700 0.080 0.000 2.519 12 S HA 0.949 5.419 4.470 0.000 0.000 0.309 12 S C -0.459 174.178 174.600 0.061 0.000 1.100 12 S CA -0.049 58.207 58.200 0.092 0.000 1.059 12 S CB 1.496 64.793 63.200 0.162 0.000 1.008 12 S HN 1.068 nan 8.310 nan 0.000 0.478 13 A N 2.497 125.335 122.820 0.030 0.000 2.486 13 A HA 0.943 5.263 4.320 0.000 0.000 0.289 13 A C -0.446 177.131 177.584 -0.011 0.000 1.176 13 A CA -0.663 51.389 52.037 0.026 0.000 0.757 13 A CB 1.566 20.600 19.000 0.057 0.000 1.337 13 A HN 0.603 nan 8.150 nan 0.000 0.423 14 S N -1.113 114.599 115.700 0.019 0.000 2.638 14 S HA 0.555 5.025 4.470 0.000 0.000 0.302 14 S C -0.498 174.163 174.600 0.101 0.000 1.096 14 S CA -0.475 57.739 58.200 0.023 0.000 0.953 14 S CB 1.645 64.845 63.200 -0.001 0.000 1.107 14 S HN 0.734 nan 8.310 nan 0.000 0.503 15 V N 2.331 122.328 119.914 0.139 0.000 2.458 15 V HA 0.406 4.526 4.120 0.000 0.000 0.287 15 V C 1.386 177.512 176.094 0.053 0.000 1.009 15 V CA 1.540 63.922 62.300 0.135 0.000 1.091 15 V CB -0.261 31.643 31.823 0.134 0.000 0.960 15 V HN 1.288 nan 8.190 nan 0.000 0.476 16 G N 3.898 112.713 108.800 0.026 0.000 2.231 16 G HA2 -0.159 3.801 3.960 0.000 0.000 0.206 16 G HA3 -0.159 3.801 3.960 0.000 0.000 0.206 16 G C -0.127 174.764 174.900 -0.015 0.000 0.996 16 G CA -0.202 44.895 45.100 -0.005 0.000 0.645 16 G HN 0.638 nan 8.290 nan 0.000 0.498 17 D N 0.892 121.291 120.400 -0.001 0.000 2.382 17 D HA 0.427 5.067 4.640 0.000 0.000 0.245 17 D C 0.981 177.256 176.300 -0.041 0.000 1.120 17 D CA -0.085 53.907 54.000 -0.013 0.000 0.890 17 D CB 0.875 41.678 40.800 0.005 0.000 1.201 17 D HN 0.669 nan 8.370 nan 0.000 0.433 18 R N 0.755 121.224 120.500 -0.052 0.000 2.357 18 R HA 0.545 4.885 4.340 0.000 0.000 0.296 18 R C -1.281 174.976 176.300 -0.071 0.000 1.052 18 R CA -0.493 55.561 56.100 -0.078 0.000 0.988 18 R CB 0.865 31.120 30.300 -0.074 0.000 1.025 18 R HN 0.223 nan 8.270 nan 0.000 0.469 19 V N 2.682 122.536 119.914 -0.100 0.000 3.012 19 V HA 0.460 4.580 4.120 0.000 0.000 0.307 19 V C -1.127 174.886 176.094 -0.134 0.000 1.166 19 V CA -0.393 61.852 62.300 -0.091 0.000 0.974 19 V CB 2.853 34.641 31.823 -0.060 0.000 1.040 19 V HN 1.070 nan 8.190 nan 0.000 0.428 20 T N 3.054 117.542 114.554 -0.111 0.000 2.841 20 T HA 0.740 5.090 4.350 0.000 0.000 0.285 20 T C -0.845 173.789 174.700 -0.111 0.000 0.991 20 T CA -0.437 61.582 62.100 -0.135 0.000 0.966 20 T CB 1.229 70.040 68.868 -0.096 0.000 0.962 20 T HN 0.408 nan 8.240 nan 0.000 0.438 21 I N 3.603 124.069 120.570 -0.173 0.000 2.354 21 I HA 0.398 4.568 4.170 0.000 0.000 0.292 21 I C 0.983 177.105 176.117 0.008 0.000 0.989 21 I CA -0.684 60.569 61.300 -0.078 0.000 1.188 21 I CB 1.935 39.875 38.000 -0.101 0.000 1.342 21 I HN 0.889 nan 8.210 nan 0.000 0.457 22 T N 3.828 118.459 114.554 0.128 0.000 2.922 22 T HA 0.503 4.853 4.350 0.000 0.000 0.285 22 T C -0.609 174.311 174.700 0.367 0.000 1.005 22 T CA -0.518 61.717 62.100 0.226 0.000 1.061 22 T CB 1.524 70.472 68.868 0.133 0.000 1.007 22 T HN 0.702 nan 8.240 nan 0.000 0.502 23 c N 3.703 122.567 118.600 0.440 0.000 2.698 23 c HA 0.841 5.411 4.570 0.000 0.000 0.309 23 c C -0.628 173.634 174.090 0.287 0.000 1.186 23 c CA -0.812 55.724 56.329 0.345 0.000 1.474 23 c CB 1.043 43.700 42.510 0.246 0.000 2.020 23 c HN 1.256 nan 8.230 nan 0.000 0.474 24 R N 3.993 124.610 120.500 0.195 0.000 2.502 24 R HA 0.728 5.068 4.340 0.000 0.000 0.300 24 R C -0.666 175.715 176.300 0.135 0.000 0.984 24 R CA -0.114 56.087 56.100 0.169 0.000 0.882 24 R CB 1.425 31.791 30.300 0.110 0.000 1.180 24 R HN 0.966 nan 8.270 nan 0.000 0.444 25 A N 2.247 125.165 122.820 0.164 0.000 2.304 25 A HA 0.271 4.591 4.320 0.000 0.000 0.301 25 A C 0.812 178.440 177.584 0.073 0.000 1.132 25 A CA -0.235 51.863 52.037 0.101 0.000 0.819 25 A CB 1.047 20.119 19.000 0.119 0.000 1.094 25 A HN 0.960 nan 8.150 nan 0.000 0.492 26 S N 0.761 116.492 115.700 0.050 0.000 2.607 26 S HA 0.149 4.619 4.470 0.000 0.000 0.224 26 S C 0.425 175.046 174.600 0.036 0.000 0.969 26 S CA 0.597 58.821 58.200 0.040 0.000 0.927 26 S CB -0.286 62.935 63.200 0.035 0.000 0.772 26 S HN 0.738 nan 8.310 nan 0.000 0.533 27 Q N -0.069 119.754 119.800 0.039 0.000 2.527 27 Q HA 0.232 4.572 4.340 0.000 0.000 0.280 27 Q C -2.071 173.941 176.000 0.020 0.000 0.977 27 Q CA -0.811 55.011 55.803 0.030 0.000 0.837 27 Q CB 1.435 30.196 28.738 0.038 0.000 1.454 27 Q HN 0.159 nan 8.270 nan 0.000 0.387 28 D N 1.561 121.960 120.400 -0.003 0.000 2.434 28 D HA 0.075 4.715 4.640 0.000 0.000 0.252 28 D C 0.273 176.470 176.300 -0.173 0.000 1.185 28 D CA 0.557 54.526 54.000 -0.051 0.000 0.886 28 D CB 0.992 41.761 40.800 -0.052 0.000 1.148 28 D HN 0.336 nan 8.370 nan 0.000 0.483 29 V N 0.507 120.294 119.914 -0.211 0.000 2.909 29 V HA 0.286 4.406 4.120 0.000 0.000 0.362 29 V C 0.903 176.647 176.094 -0.582 0.000 1.356 29 V CA -0.097 61.894 62.300 -0.516 0.000 1.195 29 V CB 0.035 31.738 31.823 -0.199 0.000 1.256 29 V HN 0.575 nan 8.190 nan 0.000 0.567 30 S N 2.276 117.698 115.700 -0.463 0.000 4.054 30 S HA -0.310 4.160 4.470 0.000 0.000 0.618 30 S C 1.216 175.864 174.600 0.079 0.000 2.026 30 S CA 2.938 61.021 58.200 -0.194 0.000 4.205 30 S CB -1.457 61.618 63.200 -0.208 0.000 0.233 30 S HN 2.020 nan 8.310 nan 0.000 0.612 31 T N -0.791 113.829 114.554 0.110 0.000 3.266 31 T HA 0.718 5.068 4.350 0.000 0.000 0.278 31 T C 0.027 174.782 174.700 0.091 0.000 1.010 31 T CA 0.631 62.858 62.100 0.213 0.000 0.909 31 T CB 0.587 69.582 68.868 0.212 0.000 1.122 31 T HN 1.209 nan 8.240 nan 0.000 0.536 32 A N 1.338 124.168 122.820 0.016 0.000 3.135 32 A HA 0.626 4.946 4.320 0.000 0.000 0.253 32 A C 0.105 177.588 177.584 -0.167 0.000 1.638 32 A CA -0.365 51.679 52.037 0.013 0.000 1.295 32 A CB -0.601 18.516 19.000 0.195 0.000 1.106 32 A HN 0.455 nan 8.150 nan 0.000 0.648 33 V N 0.243 119.984 119.914 -0.289 0.000 2.604 33 V HA 0.773 4.893 4.120 0.000 0.000 0.305 33 V C 0.247 176.139 176.094 -0.337 0.000 1.043 33 V CA -0.203 61.787 62.300 -0.515 0.000 0.888 33 V CB 1.679 32.833 31.823 -1.115 0.000 0.995 33 V HN 0.724 nan 8.190 nan 0.000 0.429 34 A N 3.551 126.141 122.820 -0.384 0.000 2.413 34 A HA 0.911 5.231 4.320 0.000 0.000 0.307 34 A C -1.872 175.441 177.584 -0.451 0.000 1.087 34 A CA -0.591 51.264 52.037 -0.303 0.000 0.750 34 A CB 1.258 20.105 19.000 -0.256 0.000 1.296 34 A HN 0.789 nan 8.150 nan 0.000 0.423 35 W N 0.045 121.207 121.300 -0.230 0.000 2.666 35 W HA 0.677 5.337 4.660 0.000 0.000 0.334 35 W C -1.117 175.238 176.519 -0.273 0.000 1.051 35 W CA 0.011 57.309 57.345 -0.077 0.000 1.224 35 W CB 1.487 30.970 29.460 0.038 0.000 1.405 35 W HN 0.613 nan 8.180 nan 0.000 0.513 36 Y N 0.892 121.477 120.300 0.475 0.000 2.499 36 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 36 Y C -0.089 176.034 175.900 0.373 0.000 0.987 36 Y CA -1.413 56.892 58.100 0.342 0.000 1.044 36 Y CB 2.061 40.687 38.460 0.277 0.000 1.245 36 Y HN 0.299 nan 8.280 nan 0.000 0.461 37 Q N 2.728 122.733 119.800 0.341 0.000 2.316 37 Q HA 0.393 4.733 4.340 0.000 0.000 0.264 37 Q C -1.501 174.534 176.000 0.058 0.000 0.987 37 Q CA -0.790 55.045 55.803 0.054 0.000 0.852 37 Q CB 1.856 30.588 28.738 -0.009 0.000 1.287 37 Q HN 0.804 nan 8.270 nan 0.000 0.448 38 Q N 3.422 123.220 119.800 -0.003 0.000 2.323 38 Q HA 0.393 4.733 4.340 0.000 0.000 0.271 38 Q C -1.475 174.521 176.000 -0.007 0.000 1.048 38 Q CA -0.619 55.206 55.803 0.037 0.000 0.792 38 Q CB 1.710 30.518 28.738 0.117 0.000 1.280 38 Q HN 0.539 nan 8.270 nan 0.000 0.441 39 K N 3.409 123.811 120.400 0.003 0.000 2.123 39 K HA 0.506 4.826 4.320 0.000 0.000 0.248 39 K C -2.425 174.189 176.600 0.023 0.000 0.969 39 K CA -2.009 54.286 56.287 0.013 0.000 0.882 39 K CB 1.258 33.767 32.500 0.017 0.000 1.080 39 K HN 0.503 nan 8.250 nan 0.000 0.441 40 P HA -0.140 nan 4.420 nan 0.000 0.261 40 P C 0.591 177.902 177.300 0.018 0.000 1.165 40 P CA 0.979 64.097 63.100 0.030 0.000 0.759 40 P CB 0.080 31.802 31.700 0.037 0.000 0.772 41 G N 1.720 110.526 108.800 0.010 0.000 2.180 41 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 41 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 41 G C 0.149 175.046 174.900 -0.005 0.000 0.989 41 G CA 0.701 45.801 45.100 0.001 0.000 0.692 41 G HN 0.613 nan 8.290 nan 0.000 0.526 42 K N -0.036 120.361 120.400 -0.005 0.000 2.318 42 K HA 0.776 5.096 4.320 0.000 0.000 0.249 42 K C 0.582 177.169 176.600 -0.021 0.000 0.942 42 K CA 0.058 56.340 56.287 -0.007 0.000 0.808 42 K CB 1.628 34.131 32.500 0.004 0.000 1.189 42 K HN 0.566 nan 8.250 nan 0.000 0.428 43 A N 3.145 125.949 122.820 -0.026 0.000 2.425 43 A HA 0.324 4.644 4.320 0.000 0.000 0.242 43 A C -2.215 175.351 177.584 -0.031 0.000 1.077 43 A CA -0.834 51.174 52.037 -0.047 0.000 0.781 43 A CB -0.520 18.456 19.000 -0.040 0.000 1.020 43 A HN 0.470 nan 8.150 nan 0.000 0.494 44 P HA 0.290 nan 4.420 nan 0.000 0.271 44 P C -0.685 176.671 177.300 0.094 0.000 1.216 44 P CA -0.055 63.044 63.100 -0.001 0.000 0.776 44 P CB 0.496 32.112 31.700 -0.141 0.000 0.881 45 K N 2.812 123.314 120.400 0.170 0.000 2.292 45 K HA 0.471 4.791 4.320 0.000 0.000 0.257 45 K C -1.008 175.731 176.600 0.230 0.000 0.940 45 K CA -0.967 55.419 56.287 0.166 0.000 0.811 45 K CB 0.749 33.306 32.500 0.096 0.000 1.120 45 K HN 0.247 nan 8.250 nan 0.000 0.428 46 L N 5.632 126.943 121.223 0.147 0.000 2.380 46 L HA 0.245 4.585 4.340 0.000 0.000 0.273 46 L C -0.407 176.435 176.870 -0.046 0.000 1.138 46 L CA 0.390 55.167 54.840 -0.105 0.000 0.832 46 L CB 0.632 42.468 42.059 -0.370 0.000 1.124 46 L HN 0.943 nan 8.230 nan 0.000 0.454 47 L N 4.556 125.731 121.223 -0.080 0.000 2.519 47 L HA 0.407 4.747 4.340 0.000 0.000 0.194 47 L C 0.012 176.947 176.870 0.108 0.000 1.072 47 L CA -0.007 54.821 54.840 -0.020 0.000 0.845 47 L CB 0.194 42.173 42.059 -0.132 0.000 1.138 47 L HN 0.455 nan 8.230 nan 0.000 0.487 48 I N -0.645 119.997 120.570 0.119 0.000 2.647 48 I HA 0.313 4.483 4.170 0.000 0.000 0.295 48 I C -1.234 174.997 176.117 0.190 0.000 1.078 48 I CA -0.641 60.779 61.300 0.200 0.000 1.048 48 I CB 2.359 40.505 38.000 0.244 0.000 1.239 48 I HN -0.005 nan 8.210 nan 0.000 0.421 49 Y N 2.751 123.129 120.300 0.130 0.000 2.605 49 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 49 Y C 0.521 176.522 175.900 0.169 0.000 1.036 49 Y CA -1.660 56.476 58.100 0.059 0.000 1.065 49 Y CB 1.350 39.811 38.460 0.002 0.000 1.288 49 Y HN 0.516 nan 8.280 nan 0.000 0.481 50 S N 0.794 116.594 115.700 0.167 0.000 3.614 50 S HA -0.144 4.327 4.470 0.000 0.000 0.360 50 S C 1.004 175.717 174.600 0.188 0.000 1.023 50 S CA 1.446 59.728 58.200 0.136 0.000 1.114 50 S CB -1.722 61.511 63.200 0.053 0.000 0.907 50 S HN 2.527 nan 8.310 nan 0.000 0.470 51 A N -1.213 121.691 122.820 0.141 0.000 2.617 51 A HA -0.322 3.998 4.320 0.000 0.000 0.236 51 A C 1.681 179.412 177.584 0.244 0.000 0.551 51 A CA 2.413 54.588 52.037 0.230 0.000 1.144 51 A CB -2.530 16.670 19.000 0.333 0.000 1.384 51 A HN 2.193 nan 8.150 nan 0.000 0.694 52 S N -2.448 113.338 115.700 0.144 0.000 2.728 52 S HA 0.606 5.076 4.470 0.000 0.000 0.257 52 S C 0.030 174.498 174.600 -0.219 0.000 1.060 52 S CA 0.192 58.370 58.200 -0.036 0.000 1.126 52 S CB 0.016 63.129 63.200 -0.145 0.000 1.099 52 S HN 0.700 nan 8.310 nan 0.000 0.617 53 F N 2.211 122.005 119.950 -0.259 0.000 2.408 53 F HA 0.574 5.101 4.527 0.000 0.000 0.344 53 F C -0.035 175.589 175.800 -0.293 0.000 1.112 53 F CA -1.175 56.579 58.000 -0.409 0.000 1.096 53 F CB 1.235 39.703 39.000 -0.887 0.000 1.129 53 F HN 0.079 nan 8.300 nan 0.000 0.486 54 L N 6.049 127.323 121.223 0.085 0.000 2.325 54 L HA 0.186 4.526 4.340 0.000 0.000 0.284 54 L C -0.647 176.432 176.870 0.347 0.000 1.089 54 L CA -0.330 54.618 54.840 0.180 0.000 0.836 54 L CB -0.572 41.560 42.059 0.121 0.000 1.184 54 L HN 0.469 nan 8.230 nan 0.000 0.444 55 Y N 4.020 124.503 120.300 0.306 0.000 2.597 55 Y HA 0.055 4.605 4.550 0.000 0.000 0.336 55 Y C 0.991 176.989 175.900 0.162 0.000 1.216 55 Y CA 0.223 58.513 58.100 0.315 0.000 1.463 55 Y CB 0.582 39.173 38.460 0.217 0.000 1.303 55 Y HN 0.733 nan 8.280 nan 0.000 0.576 56 S N 3.875 119.266 115.700 -0.514 0.000 2.563 56 S HA 0.280 4.750 4.470 0.000 0.000 0.294 56 S C 1.008 175.421 174.600 -0.311 0.000 1.279 56 S CA 1.210 59.182 58.200 -0.379 0.000 1.069 56 S CB -0.431 62.516 63.200 -0.421 0.000 0.828 56 S HN 1.356 nan 8.310 nan 0.000 0.497 57 G N 2.466 111.196 108.800 -0.117 0.000 2.199 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 57 G C 0.132 175.037 174.900 0.009 0.000 0.982 57 G CA 0.097 45.167 45.100 -0.050 0.000 0.632 57 G HN 0.795 nan 8.290 nan 0.000 0.529 58 V N 2.706 122.638 119.914 0.031 0.000 2.488 58 V HA 0.414 4.534 4.120 0.000 0.000 0.277 58 V C -1.284 174.885 176.094 0.124 0.000 1.046 58 V CA -1.269 61.066 62.300 0.058 0.000 0.986 58 V CB 1.203 33.052 31.823 0.043 0.000 0.989 58 V HN 0.151 nan 8.190 nan 0.000 0.475 59 P HA 0.054 nan 4.420 nan 0.000 0.266 59 P C 0.835 178.296 177.300 0.268 0.000 1.195 59 P CA 0.062 63.298 63.100 0.226 0.000 0.768 59 P CB 0.497 32.358 31.700 0.267 0.000 0.838 60 S N 3.063 118.844 115.700 0.134 0.000 2.507 60 S HA -0.170 4.301 4.470 0.000 0.000 0.235 60 S C 1.474 176.102 174.600 0.047 0.000 0.988 60 S CA 0.359 58.613 58.200 0.090 0.000 0.944 60 S CB -0.697 62.527 63.200 0.041 0.000 0.762 60 S HN 0.557 nan 8.310 nan 0.000 0.526 61 R N 0.133 120.628 120.500 -0.008 0.000 2.237 61 R HA 0.089 4.429 4.340 0.000 0.000 0.219 61 R C -0.395 175.742 176.300 -0.272 0.000 1.080 61 R CA 0.383 56.381 56.100 -0.171 0.000 0.995 61 R CB -0.637 29.502 30.300 -0.268 0.000 0.875 61 R HN 0.410 nan 8.270 nan 0.000 0.462 62 F N 1.997 121.918 119.950 -0.049 0.000 2.396 62 F HA 0.278 4.805 4.527 0.000 0.000 0.343 62 F C 0.629 176.380 175.800 -0.081 0.000 1.104 62 F CA -0.205 57.750 58.000 -0.075 0.000 1.161 62 F CB 1.539 40.520 39.000 -0.031 0.000 1.146 62 F HN 0.091 nan 8.300 nan 0.000 0.522 63 S N 1.148 116.871 115.700 0.038 0.000 2.579 63 S HA 0.931 5.401 4.470 0.000 0.000 0.272 63 S C -0.758 173.795 174.600 -0.079 0.000 1.141 63 S CA -0.759 57.427 58.200 -0.023 0.000 0.843 63 S CB 1.750 64.915 63.200 -0.058 0.000 1.122 63 S HN 0.961 nan 8.310 nan 0.000 0.468 64 G N 0.176 108.953 108.800 -0.038 0.000 2.574 64 G HA2 0.795 4.755 3.960 0.000 0.000 0.299 64 G HA3 0.795 4.755 3.960 0.000 0.000 0.299 64 G C -0.947 173.989 174.900 0.060 0.000 1.298 64 G CA -0.527 44.585 45.100 0.020 0.000 0.952 64 G HN 1.674 nan 8.290 nan 0.000 0.477 65 S N -1.430 114.358 115.700 0.147 0.000 2.588 65 S HA 0.947 5.417 4.470 0.000 0.000 0.269 65 S C -0.156 174.551 174.600 0.180 0.000 1.157 65 S CA -0.122 58.144 58.200 0.110 0.000 0.824 65 S CB 1.626 64.840 63.200 0.022 0.000 1.126 65 S HN 2.664 nan 8.310 nan 0.000 0.464 66 G N 0.013 108.847 108.800 0.057 0.000 2.440 66 G HA2 0.464 4.424 3.960 0.000 0.000 0.684 66 G HA3 0.464 4.424 3.960 0.000 0.000 0.684 66 G C -0.663 174.092 174.900 -0.240 0.000 1.309 66 G CA 0.070 45.066 45.100 -0.173 0.000 0.931 66 G HN 2.355 nan 8.290 nan 0.000 0.612 67 S N -0.892 114.461 115.700 -0.579 0.000 2.567 67 S HA 0.955 5.425 4.470 0.000 0.000 0.270 67 S C 0.959 175.308 174.600 -0.419 0.000 1.152 67 S CA 0.812 58.810 58.200 -0.336 0.000 0.835 67 S CB 1.354 64.510 63.200 -0.072 0.000 1.115 67 S HN 3.149 nan 8.310 nan 0.000 0.459 68 G N 1.850 110.582 108.800 -0.113 0.000 3.594 68 G HA2 -0.320 3.640 3.960 0.000 0.000 0.285 68 G HA3 -0.320 3.640 3.960 0.000 0.000 0.285 68 G C 0.844 175.746 174.900 0.003 0.000 1.551 68 G CA 1.269 46.323 45.100 -0.076 0.000 1.061 68 G HN 2.197 nan 8.290 nan 0.000 0.624 69 T N -2.090 112.400 114.554 -0.105 0.000 2.975 69 T HA 0.456 4.806 4.350 0.000 0.000 0.257 69 T C -0.112 174.554 174.700 -0.056 0.000 1.003 69 T CA 0.955 63.069 62.100 0.023 0.000 0.932 69 T CB 0.895 69.771 68.868 0.013 0.000 1.087 69 T HN 0.423 nan 8.240 nan 0.000 0.512 70 D N 0.956 121.091 120.400 -0.442 0.000 2.492 70 D HA 0.626 5.266 4.640 0.000 0.000 0.248 70 D C -1.318 174.582 176.300 -0.666 0.000 1.101 70 D CA -0.365 53.429 54.000 -0.343 0.000 0.840 70 D CB 1.382 42.066 40.800 -0.194 0.000 1.209 70 D HN 0.208 nan 8.370 nan 0.000 0.524 71 F N 0.130 120.153 119.950 0.121 0.000 2.588 71 F HA 0.521 5.048 4.527 0.000 0.000 0.314 71 F C 0.363 176.370 175.800 0.344 0.000 1.069 71 F CA -0.622 57.511 58.000 0.222 0.000 0.931 71 F CB 2.521 41.645 39.000 0.207 0.000 1.260 71 F HN -0.105 nan 8.300 nan 0.000 0.465 72 T N 3.542 118.404 114.554 0.513 0.000 2.991 72 T HA 0.398 4.748 4.350 0.000 0.000 0.303 72 T C -1.441 173.203 174.700 -0.094 0.000 1.015 72 T CA -0.500 61.721 62.100 0.203 0.000 1.007 72 T CB 1.384 70.290 68.868 0.064 0.000 1.034 72 T HN 0.439 nan 8.240 nan 0.000 0.446 73 L N 3.249 124.097 121.223 -0.624 0.000 2.295 73 L HA 0.655 4.995 4.340 0.000 0.000 0.285 73 L C -0.583 175.989 176.870 -0.497 0.000 1.035 73 L CA -0.270 53.990 54.840 -0.966 0.000 0.806 73 L CB 1.467 42.428 42.059 -1.829 0.000 1.214 73 L HN 0.640 nan 8.230 nan 0.000 0.426 74 T N 5.840 120.188 114.554 -0.343 0.000 2.824 74 T HA 0.555 4.905 4.350 0.000 0.000 0.282 74 T C -0.314 174.232 174.700 -0.256 0.000 0.993 74 T CA -0.264 61.688 62.100 -0.246 0.000 0.967 74 T CB 1.511 70.278 68.868 -0.169 0.000 0.960 74 T HN 0.379 nan 8.240 nan 0.000 0.441 75 I N 2.899 123.295 120.570 -0.291 0.000 2.382 75 I HA 0.203 4.373 4.170 0.000 0.000 0.285 75 I C 1.432 177.389 176.117 -0.267 0.000 1.007 75 I CA -0.543 60.525 61.300 -0.387 0.000 1.142 75 I CB 1.809 39.524 38.000 -0.475 0.000 1.289 75 I HN 0.736 nan 8.210 nan 0.000 0.453 76 S N 2.470 118.027 115.700 -0.238 0.000 2.428 76 S HA -0.018 4.452 4.470 0.000 0.000 0.230 76 S C 0.874 175.392 174.600 -0.137 0.000 1.014 76 S CA 0.178 58.283 58.200 -0.158 0.000 0.957 76 S CB 0.088 63.212 63.200 -0.128 0.000 0.784 76 S HN 0.552 nan 8.310 nan 0.000 0.499 77 S N 0.283 115.882 115.700 -0.168 0.000 2.609 77 S HA 0.475 4.945 4.470 0.000 0.000 0.250 77 S C -0.905 173.611 174.600 -0.140 0.000 1.112 77 S CA -0.733 57.393 58.200 -0.122 0.000 1.102 77 S CB 0.347 63.490 63.200 -0.095 0.000 1.124 77 S HN 0.349 nan 8.310 nan 0.000 0.460 78 L N 4.429 125.596 121.223 -0.093 0.000 2.513 78 L HA 0.276 4.616 4.340 0.000 0.000 0.272 78 L C 0.405 177.239 176.870 -0.061 0.000 1.187 78 L CA 0.757 55.560 54.840 -0.062 0.000 0.895 78 L CB 0.505 42.604 42.059 0.067 0.000 1.147 78 L HN 0.577 nan 8.230 nan 0.000 0.483 79 Q N 6.050 125.765 119.800 -0.141 0.000 2.226 79 Q HA 0.335 4.675 4.340 0.000 0.000 0.256 79 Q C -1.542 174.206 176.000 -0.419 0.000 0.962 79 Q CA -2.295 53.403 55.803 -0.175 0.000 0.887 79 Q CB 1.068 29.725 28.738 -0.135 0.000 1.282 79 Q HN 0.294 nan 8.270 nan 0.000 0.449 80 P HA -0.219 nan 4.420 nan 0.000 0.217 80 P C 0.630 177.461 177.300 -0.782 0.000 1.148 80 P CA 1.473 64.237 63.100 -0.560 0.000 0.834 80 P CB 0.313 31.941 31.700 -0.120 0.000 0.783 81 E N -0.605 119.341 120.200 -0.425 0.000 2.502 81 E HA -0.087 4.263 4.350 0.000 0.000 0.194 81 E C 0.402 176.873 176.600 -0.216 0.000 1.062 81 E CA 0.530 56.780 56.400 -0.250 0.000 0.867 81 E CB -0.558 29.091 29.700 -0.085 0.000 0.888 81 E HN 0.172 nan 8.360 nan 0.000 0.510 82 D N 0.527 120.699 120.400 -0.380 0.000 2.350 82 D HA 0.051 4.691 4.640 0.000 0.000 0.213 82 D C -0.346 176.041 176.300 0.145 0.000 1.031 82 D CA 0.071 54.058 54.000 -0.022 0.000 0.861 82 D CB -0.145 40.655 40.800 0.001 0.000 0.926 82 D HN 0.107 nan 8.370 nan 0.000 0.520 83 F N 1.404 121.446 119.950 0.154 0.000 2.487 83 F HA 0.483 5.010 4.527 0.000 0.000 0.364 83 F C 0.929 176.780 175.800 0.085 0.000 1.126 83 F CA -1.051 57.027 58.000 0.129 0.000 1.135 83 F CB -0.416 38.631 39.000 0.078 0.000 1.127 83 F HN -0.176 nan 8.300 nan 0.000 0.559 84 A N 1.646 124.604 122.820 0.231 0.000 2.573 84 A HA 0.786 5.106 4.320 0.000 0.000 0.310 84 A C -0.880 176.646 177.584 -0.095 0.000 1.142 84 A CA -0.814 51.218 52.037 -0.009 0.000 0.620 84 A CB 0.753 19.639 19.000 -0.190 0.000 1.382 84 A HN 0.335 nan 8.150 nan 0.000 0.545 85 T N 0.883 115.315 114.554 -0.203 0.000 2.797 85 T HA 0.634 4.984 4.350 0.000 0.000 0.279 85 T C -1.519 173.006 174.700 -0.291 0.000 0.991 85 T CA 0.282 62.293 62.100 -0.149 0.000 0.979 85 T CB 0.301 69.149 68.868 -0.034 0.000 0.943 85 T HN 0.340 nan 8.240 nan 0.000 0.444 86 Y N 1.704 122.016 120.300 0.019 0.000 2.409 86 Y HA 0.575 5.125 4.550 0.000 0.000 0.339 86 Y C -0.539 175.397 175.900 0.060 0.000 1.033 86 Y CA -0.941 57.255 58.100 0.160 0.000 1.094 86 Y CB 1.305 39.890 38.460 0.208 0.000 1.210 86 Y HN 0.581 nan 8.280 nan 0.000 0.456 87 Y N 1.471 122.103 120.300 0.554 0.000 2.391 87 Y HA 0.482 5.032 4.550 0.000 0.000 0.341 87 Y C -0.055 176.123 175.900 0.463 0.000 0.965 87 Y CA -1.383 57.000 58.100 0.472 0.000 1.067 87 Y CB 1.416 40.105 38.460 0.381 0.000 1.199 87 Y HN 0.777 nan 8.280 nan 0.000 0.450 88 c N 2.376 121.103 118.600 0.212 0.000 2.398 88 c HA 0.759 5.329 4.570 0.000 0.000 0.364 88 c C -0.475 173.510 174.090 -0.176 0.000 1.219 88 c CA -0.473 55.562 56.329 -0.490 0.000 2.312 88 c CB 1.192 42.993 42.510 -1.181 0.000 2.428 88 c HN 0.868 nan 8.230 nan 0.000 0.564 89 Q N 1.749 121.335 119.800 -0.357 0.000 2.315 89 Q HA 0.298 4.638 4.340 0.000 0.000 0.273 89 Q C -1.556 174.180 176.000 -0.439 0.000 1.053 89 Q CA -0.104 55.430 55.803 -0.447 0.000 0.817 89 Q CB 2.193 30.663 28.738 -0.446 0.000 1.326 89 Q HN 0.970 nan 8.270 nan 0.000 0.423 90 Q N 1.881 121.437 119.800 -0.407 0.000 2.241 90 Q HA 0.375 4.715 4.340 0.000 0.000 0.254 90 Q C -0.975 174.894 176.000 -0.218 0.000 0.917 90 Q CA -0.006 55.620 55.803 -0.295 0.000 0.919 90 Q CB 1.204 29.816 28.738 -0.209 0.000 1.237 90 Q HN 0.713 nan 8.270 nan 0.000 0.434 91 S N 3.408 119.034 115.700 -0.123 0.000 2.843 91 S HA 0.097 4.567 4.470 0.000 0.000 0.249 91 S C 0.404 175.016 174.600 0.020 0.000 1.047 91 S CA -0.461 57.698 58.200 -0.068 0.000 1.042 91 S CB -0.158 63.003 63.200 -0.065 0.000 0.936 91 S HN 0.659 nan 8.310 nan 0.000 0.531 92 Y N 3.721 123.964 120.300 -0.095 0.000 2.231 92 Y HA 0.143 4.693 4.550 0.000 0.000 0.294 92 Y C 0.957 176.831 175.900 -0.044 0.000 1.120 92 Y CA 1.267 59.333 58.100 -0.056 0.000 1.141 92 Y CB -0.158 38.275 38.460 -0.044 0.000 1.022 92 Y HN 0.313 nan 8.280 nan 0.000 0.523 93 T N -1.020 113.534 114.554 -0.000 0.000 2.910 93 T HA 0.497 4.847 4.350 0.000 0.000 0.287 93 T C -0.555 174.117 174.700 -0.046 0.000 1.050 93 T CA -0.664 61.400 62.100 -0.060 0.000 1.011 93 T CB 1.610 70.471 68.868 -0.011 0.000 1.195 93 T HN 0.047 nan 8.240 nan 0.000 0.540 94 T N 1.439 115.965 114.554 -0.047 0.000 2.829 94 T HA 0.625 4.975 4.350 0.000 0.000 0.282 94 T C -2.423 172.264 174.700 -0.022 0.000 0.990 94 T CA -1.399 60.679 62.100 -0.036 0.000 1.028 94 T CB 0.535 69.381 68.868 -0.037 0.000 0.951 94 T HN 0.532 nan 8.240 nan 0.000 0.460 95 P HA 0.316 nan 4.420 nan 0.000 0.275 95 P C -2.705 174.575 177.300 -0.033 0.000 1.228 95 P CA -1.576 61.514 63.100 -0.016 0.000 0.786 95 P CB -0.224 31.476 31.700 0.001 0.000 0.927 96 P HA 0.066 nan 4.420 nan 0.000 0.268 96 P C -0.410 176.808 177.300 -0.137 0.000 1.205 96 P CA 0.326 63.345 63.100 -0.134 0.000 0.771 96 P CB 0.378 31.982 31.700 -0.161 0.000 0.858 97 T N -0.293 114.122 114.554 -0.232 0.000 2.900 97 T HA 0.694 5.044 4.350 0.000 0.000 0.295 97 T C -0.626 173.904 174.700 -0.284 0.000 1.044 97 T CA -0.577 61.450 62.100 -0.121 0.000 0.995 97 T CB 0.874 69.726 68.868 -0.026 0.000 1.072 97 T HN 0.085 nan 8.240 nan 0.000 0.473 98 F N 0.347 120.280 119.950 -0.029 0.000 2.523 98 F HA 0.724 5.251 4.527 0.000 0.000 0.329 98 F C 1.276 177.115 175.800 0.065 0.000 1.061 98 F CA -0.644 57.359 58.000 0.006 0.000 0.967 98 F CB 1.381 40.367 39.000 -0.023 0.000 1.218 98 F HN 0.994 nan 8.300 nan 0.000 0.480 99 G N 0.330 109.311 108.800 0.303 0.000 2.684 99 G HA2 0.209 4.169 3.960 0.000 0.000 0.255 99 G HA3 0.209 4.169 3.960 0.000 0.000 0.255 99 G C 0.536 175.642 174.900 0.343 0.000 1.219 99 G CA -0.406 44.843 45.100 0.248 0.000 0.901 99 G HN 0.682 nan 8.290 nan 0.000 0.548 100 Q N -0.136 119.792 119.800 0.213 0.000 2.369 100 Q HA 0.203 4.543 4.340 0.000 0.000 0.206 100 Q C 0.843 176.900 176.000 0.095 0.000 0.963 100 Q CA 1.128 57.046 55.803 0.192 0.000 0.894 100 Q CB -0.257 28.551 28.738 0.117 0.000 0.965 100 Q HN 1.863 nan 8.270 nan 0.000 0.475 101 G N 0.311 109.035 108.800 -0.126 0.000 2.911 101 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 101 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 101 G C -0.926 173.855 174.900 -0.198 0.000 1.136 101 G CA -0.271 44.468 45.100 -0.601 0.000 0.764 101 G HN 0.177 nan 8.290 nan 0.000 0.626 102 T N 2.544 117.035 114.554 -0.105 0.000 2.786 102 T HA 0.527 4.877 4.350 0.000 0.000 0.283 102 T C 0.262 175.020 174.700 0.097 0.000 0.992 102 T CA -0.562 61.570 62.100 0.053 0.000 0.954 102 T CB 1.654 70.606 68.868 0.140 0.000 0.934 102 T HN 0.655 nan 8.240 nan 0.000 0.440 103 K N 3.027 123.477 120.400 0.084 0.000 2.248 103 K HA 0.448 4.768 4.320 0.000 0.000 0.281 103 K C -0.707 175.992 176.600 0.164 0.000 1.054 103 K CA -0.522 55.833 56.287 0.114 0.000 0.903 103 K CB 0.672 33.222 32.500 0.084 0.000 1.077 103 K HN 0.330 nan 8.250 nan 0.000 0.474 104 V N 5.886 125.943 119.914 0.238 0.000 2.284 104 V HA 0.100 4.220 4.120 0.000 0.000 0.260 104 V C 0.024 176.234 176.094 0.193 0.000 1.084 104 V CA -0.411 62.036 62.300 0.245 0.000 0.894 104 V CB 0.292 32.336 31.823 0.369 0.000 1.119 104 V HN 0.819 nan 8.190 nan 0.000 0.484 105 E N 3.315 123.589 120.200 0.124 0.000 2.385 105 E HA 0.416 4.766 4.350 0.000 0.000 0.254 105 E C -0.636 175.923 176.600 -0.069 0.000 1.228 105 E CA -0.870 55.573 56.400 0.073 0.000 0.956 105 E CB 1.120 30.926 29.700 0.176 0.000 1.116 105 E HN 0.263 nan 8.360 nan 0.000 0.507 106 I N 1.340 121.803 120.570 -0.177 0.000 2.437 106 I HA 0.163 4.333 4.170 0.000 0.000 0.298 106 I C 0.201 176.202 176.117 -0.193 0.000 0.984 106 I CA -0.498 60.577 61.300 -0.376 0.000 1.214 106 I CB 1.196 38.817 38.000 -0.632 0.000 1.365 106 I HN 0.309 nan 8.210 nan 0.000 0.469 107 K N 6.227 126.513 120.400 -0.191 0.000 2.156 107 K HA 0.620 4.940 4.320 0.000 0.000 0.271 107 K C -0.521 175.890 176.600 -0.316 0.000 0.995 107 K CA -0.482 55.721 56.287 -0.139 0.000 0.890 107 K CB 1.624 34.119 32.500 -0.009 0.000 1.073 107 K HN 0.655 nan 8.250 nan 0.000 0.454 108 R N -0.566 119.633 120.500 -0.502 0.000 2.844 108 R HA 0.297 4.637 4.340 0.000 0.000 0.264 108 R C -0.771 175.397 176.300 -0.219 0.000 1.077 108 R CA -0.986 54.879 56.100 -0.391 0.000 0.953 108 R CB -0.211 29.794 30.300 -0.492 0.000 1.272 108 R HN 0.536 nan 8.270 nan 0.000 0.447 109 T N -1.160 113.334 114.554 -0.100 0.000 2.856 109 T HA 0.307 4.657 4.350 0.000 0.000 0.306 109 T C 0.503 175.298 174.700 0.158 0.000 1.062 109 T CA -0.824 61.297 62.100 0.035 0.000 1.083 109 T CB 0.710 69.592 68.868 0.022 0.000 0.984 109 T HN 0.318 nan 8.240 nan 0.000 0.542 110 V N 1.957 121.993 119.914 0.205 0.000 2.485 110 V HA 0.453 4.573 4.120 0.000 0.000 0.287 110 V C 0.769 177.009 176.094 0.242 0.000 1.022 110 V CA -0.227 62.237 62.300 0.273 0.000 1.067 110 V CB -0.548 31.377 31.823 0.169 0.000 0.967 110 V HN 1.190 nan 8.190 nan 0.000 0.479 111 A N 4.995 128.012 122.820 0.328 0.000 2.331 111 A HA 0.859 5.179 4.320 0.000 0.000 0.320 111 A C 0.196 177.952 177.584 0.287 0.000 1.138 111 A CA -0.331 51.859 52.037 0.254 0.000 0.790 111 A CB 1.223 20.349 19.000 0.210 0.000 1.206 111 A HN 1.200 nan 8.150 nan 0.000 0.470 112 A N 3.977 126.905 122.820 0.179 0.000 2.388 112 A HA 0.690 5.010 4.320 0.000 0.000 0.257 112 A C -2.316 175.288 177.584 0.032 0.000 1.095 112 A CA -1.319 50.770 52.037 0.087 0.000 0.791 112 A CB -0.245 18.793 19.000 0.063 0.000 1.029 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.228 nan 4.420 nan 0.000 0.278 113 P C -0.589 176.668 177.300 -0.073 0.000 1.238 113 P CA -0.246 62.816 63.100 -0.063 0.000 0.794 113 P CB 1.096 32.551 31.700 -0.408 0.000 0.955 114 S N 1.264 116.967 115.700 0.005 0.000 2.465 114 S HA 0.366 4.836 4.470 0.000 0.000 0.279 114 S C 0.296 174.741 174.600 -0.257 0.000 1.201 114 S CA -0.730 57.389 58.200 -0.135 0.000 1.053 114 S CB 0.276 63.485 63.200 0.016 0.000 0.953 114 S HN 0.243 nan 8.310 nan 0.000 0.488 115 V N 3.904 123.532 119.914 -0.478 0.000 2.472 115 V HA 0.578 4.698 4.120 0.000 0.000 0.290 115 V C -0.724 174.974 176.094 -0.660 0.000 1.037 115 V CA -0.602 61.473 62.300 -0.374 0.000 0.908 115 V CB 0.332 31.998 31.823 -0.261 0.000 0.985 115 V HN 0.841 nan 8.190 nan 0.000 0.454 116 F N 4.074 123.970 119.950 -0.090 0.000 2.569 116 F HA 0.630 5.157 4.527 0.000 0.000 0.312 116 F C -0.245 175.379 175.800 -0.294 0.000 1.109 116 F CA -0.565 57.296 58.000 -0.231 0.000 0.919 116 F CB 1.948 40.765 39.000 -0.305 0.000 1.211 116 F HN 0.323 nan 8.300 nan 0.000 0.446 117 I N 2.879 123.345 120.570 -0.173 0.000 2.412 117 I HA 0.563 4.733 4.170 0.000 0.000 0.296 117 I C -1.593 174.307 176.117 -0.363 0.000 0.987 117 I CA -0.598 60.671 61.300 -0.051 0.000 1.180 117 I CB 1.013 39.150 38.000 0.228 0.000 1.340 117 I HN 0.439 nan 8.210 nan 0.000 0.455 118 F N 7.504 127.554 119.950 0.166 0.000 2.477 118 F HA 0.545 5.072 4.527 0.000 0.000 0.335 118 F C -2.267 173.456 175.800 -0.129 0.000 1.130 118 F CA -2.266 55.728 58.000 -0.010 0.000 0.948 118 F CB 1.143 40.149 39.000 0.011 0.000 1.154 118 F HN 0.275 nan 8.300 nan 0.000 0.439 119 P HA 0.278 nan 4.420 nan 0.000 0.274 119 P C -2.601 174.580 177.300 -0.198 0.000 1.256 119 P CA -1.447 61.370 63.100 -0.472 0.000 0.795 119 P CB 0.059 31.234 31.700 -0.875 0.000 1.038 120 P HA 0.055 nan 4.420 nan 0.000 0.269 120 P C 0.035 177.245 177.300 -0.150 0.000 1.209 120 P CA -0.043 62.919 63.100 -0.231 0.000 0.776 120 P CB 0.156 31.594 31.700 -0.437 0.000 0.876 121 S N 1.317 116.945 115.700 -0.120 0.000 2.576 121 S HA -0.008 4.462 4.470 0.000 0.000 0.272 121 S C 0.968 175.528 174.600 -0.067 0.000 1.352 121 S CA 0.027 58.178 58.200 -0.082 0.000 1.021 121 S CB 0.160 63.315 63.200 -0.075 0.000 0.887 121 S HN 0.415 nan 8.310 nan 0.000 0.542 122 D N 1.656 122.032 120.400 -0.040 0.000 2.117 122 D HA -0.084 4.556 4.640 0.000 0.000 0.198 122 D C 1.747 178.033 176.300 -0.025 0.000 0.982 122 D CA 1.545 55.532 54.000 -0.021 0.000 0.828 122 D CB -0.057 40.737 40.800 -0.009 0.000 0.967 122 D HN 0.774 nan 8.370 nan 0.000 0.464 123 E N 0.897 121.078 120.200 -0.031 0.000 2.085 123 E HA -0.201 4.149 4.350 0.000 0.000 0.194 123 E C 2.017 178.594 176.600 -0.038 0.000 0.994 123 E CA 0.786 57.167 56.400 -0.030 0.000 0.801 123 E CB -0.205 29.476 29.700 -0.032 0.000 0.743 123 E HN 0.291 nan 8.360 nan 0.000 0.453 124 Q N 0.030 119.797 119.800 -0.055 0.000 2.167 124 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 124 Q C 1.813 177.772 176.000 -0.069 0.000 0.970 124 Q CA 0.727 56.489 55.803 -0.068 0.000 0.855 124 Q CB 0.073 28.754 28.738 -0.095 0.000 0.911 124 Q HN 0.212 nan 8.270 nan 0.000 0.438 125 L N 1.461 122.647 121.223 -0.062 0.000 2.056 125 L HA -0.173 4.167 4.340 0.000 0.000 0.207 125 L C 1.936 178.800 176.870 -0.010 0.000 1.078 125 L CA 1.854 56.670 54.840 -0.040 0.000 0.749 125 L CB -0.459 41.597 42.059 -0.005 0.000 0.901 125 L HN 0.236 nan 8.230 nan 0.000 0.433 126 K N -1.393 119.003 120.400 -0.008 0.000 2.569 126 K HA 0.034 4.354 4.320 0.000 0.000 0.193 126 K C 1.475 178.070 176.600 -0.008 0.000 1.026 126 K CA 0.909 57.195 56.287 -0.001 0.000 1.093 126 K CB -0.290 32.210 32.500 0.000 0.000 0.849 126 K HN 0.322 nan 8.250 nan 0.000 0.509 127 S N -0.476 115.214 115.700 -0.017 0.000 2.517 127 S HA 0.234 4.704 4.470 0.000 0.000 0.214 127 S C 1.438 176.028 174.600 -0.016 0.000 0.991 127 S CA 0.289 58.477 58.200 -0.019 0.000 0.906 127 S CB 0.190 63.373 63.200 -0.028 0.000 0.789 127 S HN 0.576 nan 8.310 nan 0.000 0.513 128 G N 0.790 109.582 108.800 -0.013 0.000 2.218 128 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 128 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 128 G C 0.211 175.104 174.900 -0.011 0.000 0.994 128 G CA 0.163 45.261 45.100 -0.003 0.000 0.637 128 G HN 1.316 nan 8.290 nan 0.000 0.505 129 T N -1.700 112.831 114.554 -0.038 0.000 2.908 129 T HA 0.880 5.230 4.350 0.000 0.000 0.290 129 T C -0.367 174.255 174.700 -0.131 0.000 1.034 129 T CA 0.223 62.286 62.100 -0.062 0.000 1.010 129 T CB 2.477 71.312 68.868 -0.055 0.000 1.068 129 T HN 1.774 nan 8.240 nan 0.000 0.481 130 A N 1.481 124.185 122.820 -0.193 0.000 2.335 130 A HA 0.717 5.037 4.320 0.000 0.000 0.304 130 A C -0.166 177.230 177.584 -0.314 0.000 1.118 130 A CA -0.787 51.024 52.037 -0.377 0.000 0.757 130 A CB 1.308 19.834 19.000 -0.790 0.000 1.188 130 A HN 0.738 nan 8.150 nan 0.000 0.460 131 S N 1.254 116.791 115.700 -0.272 0.000 2.438 131 S HA 0.524 4.994 4.470 0.000 0.000 0.316 131 S C -0.318 174.162 174.600 -0.201 0.000 1.084 131 S CA -0.384 57.694 58.200 -0.204 0.000 1.107 131 S CB 1.054 64.179 63.200 -0.126 0.000 0.981 131 S HN 0.595 nan 8.310 nan 0.000 0.466 132 V N 4.684 124.456 119.914 -0.237 0.000 2.398 132 V HA 0.505 4.625 4.120 0.000 0.000 0.286 132 V C -0.236 175.841 176.094 -0.029 0.000 1.026 132 V CA -0.649 61.557 62.300 -0.158 0.000 0.868 132 V CB 1.515 33.172 31.823 -0.277 0.000 0.982 132 V HN 0.613 nan 8.190 nan 0.000 0.443 133 V N 3.857 123.940 119.914 0.282 0.000 2.495 133 V HA 0.392 4.512 4.120 0.000 0.000 0.298 133 V C -0.163 176.333 176.094 0.669 0.000 1.031 133 V CA -0.503 62.073 62.300 0.460 0.000 0.871 133 V CB 1.794 33.808 31.823 0.317 0.000 0.988 133 V HN 0.994 nan 8.190 nan 0.000 0.432 134 c N 6.478 125.466 118.600 0.647 0.000 2.303 134 c HA 0.674 5.244 4.570 0.000 0.000 0.326 134 c C -0.200 174.059 174.090 0.282 0.000 1.285 134 c CA -0.548 55.985 56.329 0.340 0.000 1.675 134 c CB 0.089 42.553 42.510 -0.076 0.000 2.289 134 c HN 0.927 nan 8.230 nan 0.000 0.512 135 L N 5.948 127.350 121.223 0.299 0.000 2.296 135 L HA 0.614 4.954 4.340 0.000 0.000 0.286 135 L C -1.224 175.789 176.870 0.239 0.000 1.023 135 L CA -0.597 54.444 54.840 0.335 0.000 0.812 135 L CB 1.243 43.615 42.059 0.523 0.000 1.223 135 L HN 0.583 nan 8.230 nan 0.000 0.421 136 L N 5.057 126.398 121.223 0.197 0.000 2.318 136 L HA 0.409 4.749 4.340 0.000 0.000 0.277 136 L C -0.442 176.651 176.870 0.371 0.000 1.008 136 L CA -0.021 54.886 54.840 0.111 0.000 0.846 136 L CB 1.289 43.257 42.059 -0.152 0.000 1.220 136 L HN 0.490 nan 8.230 nan 0.000 0.423 137 N N 2.103 121.020 118.700 0.362 0.000 2.400 137 N HA 0.356 5.097 4.740 0.000 0.000 0.288 137 N C -0.646 175.090 175.510 0.377 0.000 1.024 137 N CA -0.472 52.804 53.050 0.377 0.000 0.894 137 N CB 0.780 39.494 38.487 0.377 0.000 1.173 137 N HN 0.481 nan 8.380 nan 0.000 0.487 138 N N 1.628 120.475 118.700 0.245 0.000 2.620 138 N HA -0.234 4.506 4.740 0.000 0.000 0.293 138 N C -1.576 174.048 175.510 0.189 0.000 1.178 138 N CA 1.091 54.209 53.050 0.112 0.000 0.750 138 N CB -1.082 37.455 38.487 0.084 0.000 0.949 138 N HN 0.435 nan 8.380 nan 0.000 0.555 139 F N -0.638 119.368 119.950 0.092 0.000 2.643 139 F HA 0.814 5.341 4.527 0.000 0.000 0.314 139 F C -0.983 174.988 175.800 0.285 0.000 1.096 139 F CA -1.415 56.639 58.000 0.090 0.000 0.953 139 F CB 1.422 40.345 39.000 -0.128 0.000 1.345 139 F HN 0.066 nan 8.300 nan 0.000 0.468 140 Y N 1.907 122.439 120.300 0.387 0.000 2.482 140 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 140 Y C -3.066 173.117 175.900 0.473 0.000 1.091 140 Y CA -1.956 56.368 58.100 0.374 0.000 1.027 140 Y CB 2.767 41.319 38.460 0.154 0.000 1.306 140 Y HN 0.530 nan 8.280 nan 0.000 0.446 141 P HA 0.282 nan 4.420 nan 0.000 0.301 141 P C 0.223 177.537 177.300 0.023 0.000 1.309 141 P CA -0.344 62.335 63.100 -0.701 0.000 0.782 141 P CB 1.296 32.493 31.700 -0.839 0.000 1.282 142 R N -0.216 120.158 120.500 -0.210 0.000 2.127 142 R HA -0.076 4.264 4.340 0.000 0.000 0.238 142 R C 0.076 176.377 176.300 0.002 0.000 1.134 142 R CA 1.158 57.073 56.100 -0.308 0.000 0.975 142 R CB -0.380 29.465 30.300 -0.758 0.000 0.865 142 R HN 0.509 nan 8.270 nan 0.000 0.447 143 E N 1.005 121.183 120.200 -0.036 0.000 2.292 143 E HA 0.255 4.605 4.350 0.000 0.000 0.265 143 E C -0.660 175.962 176.600 0.038 0.000 1.093 143 E CA 0.100 56.482 56.400 -0.030 0.000 0.922 143 E CB 0.717 30.367 29.700 -0.083 0.000 1.001 143 E HN 0.236 nan 8.360 nan 0.000 0.444 144 A N 3.475 126.316 122.820 0.035 0.000 2.549 144 A HA 0.532 4.852 4.320 0.000 0.000 0.297 144 A C -0.773 176.787 177.584 -0.040 0.000 1.061 144 A CA -0.898 51.149 52.037 0.016 0.000 0.690 144 A CB 1.766 20.730 19.000 -0.061 0.000 1.287 144 A HN 0.386 nan 8.150 nan 0.000 0.402 145 K N 1.830 122.193 120.400 -0.062 0.000 2.307 145 K HA 0.638 4.958 4.320 0.000 0.000 0.263 145 K C -1.652 174.883 176.600 -0.109 0.000 0.973 145 K CA -0.332 55.913 56.287 -0.070 0.000 0.846 145 K CB 1.429 33.894 32.500 -0.060 0.000 1.100 145 K HN 0.495 nan 8.250 nan 0.000 0.438 146 V N 4.412 124.254 119.914 -0.120 0.000 2.444 146 V HA 0.325 4.445 4.120 0.000 0.000 0.294 146 V C -0.971 175.001 176.094 -0.203 0.000 1.022 146 V CA -0.921 61.260 62.300 -0.198 0.000 0.850 146 V CB 1.486 33.171 31.823 -0.230 0.000 0.992 146 V HN 0.778 nan 8.190 nan 0.000 0.426 147 Q N 2.913 122.570 119.800 -0.238 0.000 2.365 147 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 147 Q C -1.440 174.431 176.000 -0.214 0.000 1.061 147 Q CA -0.234 55.475 55.803 -0.156 0.000 0.816 147 Q CB 2.656 31.353 28.738 -0.068 0.000 1.325 147 Q HN 0.728 nan 8.270 nan 0.000 0.446 148 W N 1.673 122.977 121.300 0.007 0.000 2.417 148 W HA 0.449 5.109 4.660 0.000 0.000 0.317 148 W C 0.007 176.513 176.519 -0.022 0.000 1.121 148 W CA -0.504 56.850 57.345 0.015 0.000 1.208 148 W CB 1.196 30.683 29.460 0.044 0.000 1.253 148 W HN 0.227 nan 8.180 nan 0.000 0.533 149 K N 2.911 123.459 120.400 0.246 0.000 2.521 149 K HA 0.345 4.665 4.320 0.000 0.000 0.248 149 K C -1.031 175.540 176.600 -0.048 0.000 0.978 149 K CA -0.611 55.712 56.287 0.059 0.000 0.947 149 K CB 1.375 33.874 32.500 -0.001 0.000 1.165 149 K HN 0.193 nan 8.250 nan 0.000 0.445 150 V N 4.166 123.989 119.914 -0.152 0.000 2.427 150 V HA -0.025 4.095 4.120 0.000 0.000 0.268 150 V C 0.119 175.951 176.094 -0.437 0.000 1.046 150 V CA 0.027 62.062 62.300 -0.440 0.000 0.970 150 V CB 0.768 32.288 31.823 -0.506 0.000 1.001 150 V HN 0.848 nan 8.190 nan 0.000 0.476 151 D N 4.635 124.765 120.400 -0.450 0.000 2.706 151 D HA -0.253 4.387 4.640 0.000 0.000 0.230 151 D C 0.814 177.015 176.300 -0.165 0.000 1.184 151 D CA 1.385 55.231 54.000 -0.257 0.000 0.628 151 D CB -1.108 39.598 40.800 -0.157 0.000 1.019 151 D HN 1.010 nan 8.370 nan 0.000 0.415 152 N N -2.733 115.879 118.700 -0.147 0.000 2.714 152 N HA -0.249 4.491 4.740 0.000 0.000 0.250 152 N C -0.213 175.250 175.510 -0.077 0.000 1.117 152 N CA 0.687 53.683 53.050 -0.091 0.000 0.719 152 N CB -0.700 37.746 38.487 -0.070 0.000 1.081 152 N HN 0.466 nan 8.380 nan 0.000 0.557 153 A N 0.507 123.267 122.820 -0.100 0.000 2.303 153 A HA 0.635 4.955 4.320 0.000 0.000 0.320 153 A C 0.161 177.713 177.584 -0.054 0.000 1.192 153 A CA -0.505 51.488 52.037 -0.074 0.000 0.821 153 A CB 0.935 19.882 19.000 -0.088 0.000 1.188 153 A HN 0.267 nan 8.150 nan 0.000 0.492 154 L N 2.148 123.358 121.223 -0.022 0.000 2.453 154 L HA 0.134 4.474 4.340 0.000 0.000 0.272 154 L C -0.073 176.813 176.870 0.026 0.000 1.182 154 L CA 0.073 54.919 54.840 0.009 0.000 0.858 154 L CB 0.659 42.722 42.059 0.007 0.000 1.120 154 L HN 0.635 nan 8.230 nan 0.000 0.474 155 Q N 3.514 123.360 119.800 0.077 0.000 2.325 155 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 155 Q C -0.971 175.093 176.000 0.107 0.000 0.968 155 Q CA -0.190 55.668 55.803 0.091 0.000 0.877 155 Q CB 1.898 30.716 28.738 0.134 0.000 1.253 155 Q HN 0.505 nan 8.270 nan 0.000 0.448 156 S N 0.551 116.293 115.700 0.071 0.000 2.707 156 S HA 0.612 5.082 4.470 0.000 0.000 0.303 156 S C 0.194 174.828 174.600 0.056 0.000 1.132 156 S CA 0.258 58.499 58.200 0.067 0.000 1.046 156 S CB 0.637 63.865 63.200 0.046 0.000 1.004 156 S HN 0.874 nan 8.310 nan 0.000 0.483 157 G N 3.877 112.716 108.800 0.065 0.000 2.167 157 G HA2 -0.159 3.801 3.960 0.000 0.000 0.194 157 G HA3 -0.159 3.801 3.960 0.000 0.000 0.194 157 G C -0.130 174.796 174.900 0.043 0.000 1.027 157 G CA 0.098 45.227 45.100 0.050 0.000 0.717 157 G HN 0.990 nan 8.290 nan 0.000 0.501 158 N N -1.103 117.627 118.700 0.050 0.000 2.228 158 N HA 0.207 4.947 4.740 0.000 0.000 0.237 158 N C -0.100 175.419 175.510 0.015 0.000 1.382 158 N CA 0.525 53.590 53.050 0.024 0.000 0.787 158 N CB -0.032 38.460 38.487 0.010 0.000 1.320 158 N HN 1.008 nan 8.380 nan 0.000 0.507 159 S N -0.514 115.230 115.700 0.075 0.000 2.538 159 S HA 0.595 5.065 4.470 0.000 0.000 0.288 159 S C -0.775 173.908 174.600 0.139 0.000 1.108 159 S CA -0.586 57.693 58.200 0.131 0.000 0.971 159 S CB 2.653 66.058 63.200 0.343 0.000 1.041 159 S HN 0.142 nan 8.310 nan 0.000 0.483 160 Q N 0.870 120.751 119.800 0.135 0.000 2.312 160 Q HA 0.509 4.849 4.340 0.000 0.000 0.263 160 Q C -1.014 175.069 176.000 0.139 0.000 0.995 160 Q CA -0.505 55.365 55.803 0.113 0.000 0.853 160 Q CB 2.032 30.816 28.738 0.077 0.000 1.300 160 Q HN 0.787 nan 8.270 nan 0.000 0.448 161 E N 0.466 120.734 120.200 0.112 0.000 2.248 161 E HA 0.558 4.908 4.350 0.000 0.000 0.272 161 E C -1.408 175.247 176.600 0.091 0.000 1.008 161 E CA -0.224 56.240 56.400 0.108 0.000 0.856 161 E CB 1.571 31.322 29.700 0.085 0.000 1.120 161 E HN 0.341 nan 8.360 nan 0.000 0.397 162 S N 1.818 117.577 115.700 0.098 0.000 2.543 162 S HA 0.548 5.018 4.470 0.000 0.000 0.271 162 S C -1.769 172.892 174.600 0.102 0.000 1.148 162 S CA -0.724 57.528 58.200 0.087 0.000 0.914 162 S CB 0.956 64.203 63.200 0.078 0.000 1.096 162 S HN 0.251 nan 8.310 nan 0.000 0.471 163 V N 3.086 123.054 119.914 0.091 0.000 2.604 163 V HA 0.560 4.680 4.120 0.000 0.000 0.305 163 V C 0.803 176.960 176.094 0.105 0.000 1.043 163 V CA -0.796 61.569 62.300 0.108 0.000 0.888 163 V CB 1.723 33.593 31.823 0.078 0.000 0.995 163 V HN 0.865 nan 8.190 nan 0.000 0.429 164 T N 2.801 117.429 114.554 0.123 0.000 2.813 164 T HA 0.282 4.632 4.350 0.000 0.000 0.297 164 T C 0.060 174.856 174.700 0.160 0.000 1.036 164 T CA -0.159 62.006 62.100 0.109 0.000 1.044 164 T CB 0.554 69.469 68.868 0.078 0.000 0.993 164 T HN 0.833 nan 8.240 nan 0.000 0.535 165 E N 1.455 121.723 120.200 0.113 0.000 2.318 165 E HA 0.232 4.582 4.350 0.000 0.000 0.265 165 E C -0.243 176.371 176.600 0.023 0.000 1.069 165 E CA -0.396 56.078 56.400 0.124 0.000 0.893 165 E CB 0.364 30.109 29.700 0.075 0.000 1.076 165 E HN 0.503 nan 8.360 nan 0.000 0.414 166 Q N 1.882 121.645 119.800 -0.062 0.000 2.413 166 Q HA -0.128 4.212 4.340 0.000 0.000 0.298 166 Q C -0.767 175.095 176.000 -0.230 0.000 1.186 166 Q CA 0.140 55.712 55.803 -0.384 0.000 1.014 166 Q CB -0.098 28.438 28.738 -0.337 0.000 1.130 166 Q HN 0.398 nan 8.270 nan 0.000 0.410 167 D N 1.339 121.596 120.400 -0.238 0.000 2.629 167 D HA -0.120 4.520 4.640 0.000 0.000 0.228 167 D C 0.859 177.092 176.300 -0.113 0.000 1.127 167 D CA 0.951 54.868 54.000 -0.138 0.000 0.855 167 D CB 0.838 41.560 40.800 -0.130 0.000 1.180 167 D HN 0.600 nan 8.370 nan 0.000 0.484 168 S N 3.381 119.045 115.700 -0.061 0.000 2.402 168 S HA -0.179 4.291 4.470 0.000 0.000 0.229 168 S C 1.702 176.279 174.600 -0.039 0.000 1.021 168 S CA 0.714 58.894 58.200 -0.035 0.000 0.974 168 S CB -0.067 63.127 63.200 -0.009 0.000 0.800 168 S HN 0.546 nan 8.310 nan 0.000 0.484 169 K N 1.417 121.790 120.400 -0.045 0.000 2.067 169 K HA -0.065 4.255 4.320 0.000 0.000 0.203 169 K C 0.732 177.298 176.600 -0.056 0.000 1.048 169 K CA 1.613 57.877 56.287 -0.039 0.000 0.954 169 K CB -0.033 32.450 32.500 -0.029 0.000 0.737 169 K HN 0.614 nan 8.250 nan 0.000 0.444 170 D N -1.800 118.552 120.400 -0.080 0.000 2.540 170 D HA 0.074 4.714 4.640 0.000 0.000 0.229 170 D C -0.317 175.884 176.300 -0.164 0.000 1.250 170 D CA -0.035 53.906 54.000 -0.098 0.000 0.817 170 D CB 0.624 41.383 40.800 -0.068 0.000 1.060 170 D HN 0.001 nan 8.370 nan 0.000 0.508 171 S N -0.926 114.655 115.700 -0.198 0.000 3.445 171 S HA -0.213 4.257 4.470 0.000 0.000 0.319 171 S C 0.683 175.043 174.600 -0.401 0.000 1.209 171 S CA 1.231 59.249 58.200 -0.302 0.000 0.934 171 S CB -2.882 60.119 63.200 -0.332 0.000 0.999 171 S HN 0.828 nan 8.310 nan 0.000 0.582 172 T N -1.329 113.031 114.554 -0.324 0.000 2.912 172 T HA 0.730 5.080 4.350 0.000 0.000 0.280 172 T C -0.050 174.339 174.700 -0.518 0.000 0.989 172 T CA -0.738 61.164 62.100 -0.330 0.000 0.995 172 T CB 0.899 69.680 68.868 -0.145 0.000 1.077 172 T HN 0.199 nan 8.240 nan 0.000 0.531 173 Y N -0.535 119.510 120.300 -0.425 0.000 2.568 173 Y HA 0.655 5.205 4.550 0.000 0.000 0.327 173 Y C 0.697 176.185 175.900 -0.686 0.000 1.163 173 Y CA -0.864 56.907 58.100 -0.549 0.000 1.219 173 Y CB 1.998 40.071 38.460 -0.644 0.000 1.308 173 Y HN 0.731 nan 8.280 nan 0.000 0.503 174 S N 1.216 116.852 115.700 -0.108 0.000 2.546 174 S HA 0.666 5.136 4.470 0.000 0.000 0.274 174 S C -1.799 172.977 174.600 0.294 0.000 1.121 174 S CA -0.769 57.527 58.200 0.159 0.000 0.887 174 S CB 1.934 65.219 63.200 0.141 0.000 1.094 174 S HN 0.561 nan 8.310 nan 0.000 0.474 175 L N 2.405 123.882 121.223 0.423 0.000 2.431 175 L HA 0.775 5.115 4.340 0.000 0.000 0.266 175 L C -0.715 176.283 176.870 0.214 0.000 0.978 175 L CA -0.246 54.772 54.840 0.296 0.000 0.822 175 L CB 1.996 44.254 42.059 0.331 0.000 1.310 175 L HN 0.803 nan 8.230 nan 0.000 0.409 176 S N 2.154 117.959 115.700 0.174 0.000 2.501 176 S HA 0.715 5.185 4.470 0.000 0.000 0.301 176 S C -0.686 174.022 174.600 0.180 0.000 1.096 176 S CA -0.569 57.739 58.200 0.180 0.000 1.063 176 S CB 1.836 65.132 63.200 0.161 0.000 1.042 176 S HN 0.631 nan 8.310 nan 0.000 0.494 177 S N 1.765 117.607 115.700 0.238 0.000 2.519 177 S HA 0.648 5.118 4.470 0.000 0.000 0.309 177 S C -1.010 173.912 174.600 0.537 0.000 1.100 177 S CA -0.502 57.899 58.200 0.335 0.000 1.059 177 S CB 0.925 64.267 63.200 0.237 0.000 1.008 177 S HN 0.821 nan 8.310 nan 0.000 0.478 178 T N 5.485 120.267 114.554 0.380 0.000 2.842 178 T HA 0.378 4.728 4.350 0.000 0.000 0.308 178 T C -0.625 174.091 174.700 0.026 0.000 1.041 178 T CA -0.384 61.839 62.100 0.205 0.000 0.964 178 T CB 0.749 69.681 68.868 0.107 0.000 0.972 178 T HN 0.549 nan 8.240 nan 0.000 0.460 179 L N 4.029 125.056 121.223 -0.327 0.000 2.265 179 L HA 0.508 4.848 4.340 0.000 0.000 0.288 179 L C -0.145 176.540 176.870 -0.309 0.000 1.058 179 L CA 0.326 54.854 54.840 -0.519 0.000 0.809 179 L CB 0.818 42.131 42.059 -1.243 0.000 1.179 179 L HN 0.542 nan 8.230 nan 0.000 0.429 180 T N 6.542 120.995 114.554 -0.170 0.000 2.791 180 T HA 0.592 4.942 4.350 0.000 0.000 0.288 180 T C -0.384 174.270 174.700 -0.076 0.000 0.999 180 T CA -0.283 61.746 62.100 -0.117 0.000 0.952 180 T CB 0.651 69.477 68.868 -0.070 0.000 0.938 180 T HN 0.396 nan 8.240 nan 0.000 0.444 181 L N 2.240 123.421 121.223 -0.070 0.000 2.333 181 L HA 0.613 4.954 4.340 0.000 0.000 0.263 181 L C 0.748 177.624 176.870 0.012 0.000 1.014 181 L CA -1.063 53.781 54.840 0.007 0.000 0.820 181 L CB 2.188 44.305 42.059 0.096 0.000 1.352 181 L HN 0.690 nan 8.230 nan 0.000 0.421 182 S N 0.130 115.859 115.700 0.049 0.000 2.600 182 S HA 0.095 4.565 4.470 0.000 0.000 0.265 182 S C 0.850 175.509 174.600 0.097 0.000 1.325 182 S CA -0.284 57.946 58.200 0.050 0.000 1.002 182 S CB 1.219 64.449 63.200 0.049 0.000 0.921 182 S HN 0.718 nan 8.310 nan 0.000 0.554 183 K N 1.514 121.962 120.400 0.080 0.000 2.032 183 K HA -0.121 4.199 4.320 0.000 0.000 0.209 183 K C 2.290 178.974 176.600 0.140 0.000 1.048 183 K CA 1.563 57.926 56.287 0.128 0.000 0.927 183 K CB -1.075 31.472 32.500 0.079 0.000 0.712 183 K HN 0.783 nan 8.250 nan 0.000 0.441 184 A N 1.319 124.191 122.820 0.087 0.000 1.917 184 A HA -0.257 4.063 4.320 0.000 0.000 0.219 184 A C 1.837 179.465 177.584 0.072 0.000 1.182 184 A CA 2.254 54.328 52.037 0.062 0.000 0.633 184 A CB -0.721 18.305 19.000 0.042 0.000 0.819 184 A HN 0.507 nan 8.150 nan 0.000 0.448 185 D N -2.378 118.093 120.400 0.118 0.000 2.162 185 D HA -0.080 4.560 4.640 0.000 0.000 0.203 185 D C 1.739 178.199 176.300 0.267 0.000 0.967 185 D CA 1.342 55.440 54.000 0.163 0.000 0.840 185 D CB -0.230 40.673 40.800 0.172 0.000 0.972 185 D HN 0.600 nan 8.370 nan 0.000 0.482 186 Y N 2.354 122.747 120.300 0.155 0.000 2.200 186 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 186 Y C 1.942 177.966 175.900 0.207 0.000 1.137 186 Y CA 1.356 59.584 58.100 0.213 0.000 1.163 186 Y CB -0.011 38.487 38.460 0.063 0.000 0.988 186 Y HN -0.148 nan 8.280 nan 0.000 0.518 187 E N 0.754 120.959 120.200 0.008 0.000 2.478 187 E HA -0.124 4.226 4.350 0.000 0.000 0.198 187 E C 0.972 177.495 176.600 -0.128 0.000 1.046 187 E CA 0.947 57.283 56.400 -0.107 0.000 0.870 187 E CB -0.145 29.561 29.700 0.009 0.000 0.818 187 E HN 0.681 nan 8.360 nan 0.000 0.527 188 K N 0.009 120.312 120.400 -0.161 0.000 2.498 188 K HA 0.186 4.506 4.320 0.000 0.000 0.207 188 K C -0.281 175.964 176.600 -0.592 0.000 1.033 188 K CA -0.074 56.021 56.287 -0.320 0.000 1.138 188 K CB 0.249 32.554 32.500 -0.325 0.000 0.860 188 K HN 0.031 nan 8.250 nan 0.000 0.490 189 H N -0.732 118.292 119.070 -0.077 0.000 2.980 189 H HA 0.352 4.908 4.556 0.000 0.000 0.367 189 H C -0.123 175.136 175.328 -0.116 0.000 1.206 189 H CA -1.060 54.897 56.048 -0.152 0.000 1.126 189 H CB 2.363 31.950 29.762 -0.292 0.000 1.838 189 H HN -0.159 nan 8.280 nan 0.000 0.552 190 K N 0.422 120.790 120.400 -0.053 0.000 2.354 190 K HA 0.216 4.536 4.320 0.000 0.000 0.210 190 K C -0.248 176.309 176.600 -0.071 0.000 1.184 190 K CA 0.266 56.545 56.287 -0.013 0.000 0.880 190 K CB 0.876 33.364 32.500 -0.020 0.000 1.328 190 K HN 0.141 nan 8.250 nan 0.000 0.466 191 V N 3.338 123.124 119.914 -0.213 0.000 2.389 191 V HA 0.118 4.238 4.120 0.000 0.000 0.264 191 V C -1.005 174.820 176.094 -0.449 0.000 1.049 191 V CA -0.192 61.962 62.300 -0.242 0.000 0.932 191 V CB -0.185 31.542 31.823 -0.160 0.000 1.011 191 V HN 0.134 nan 8.190 nan 0.000 0.475 192 Y N 3.539 123.567 120.300 -0.453 0.000 2.356 192 Y HA 0.694 5.245 4.550 0.000 0.000 0.334 192 Y C 0.427 176.212 175.900 -0.192 0.000 0.958 192 Y CA -0.359 57.519 58.100 -0.371 0.000 1.196 192 Y CB 1.659 39.771 38.460 -0.581 0.000 1.137 192 Y HN 0.690 nan 8.280 nan 0.000 0.485 193 A N 2.090 124.988 122.820 0.130 0.000 2.374 193 A HA 0.703 5.023 4.320 0.000 0.000 0.317 193 A C -1.311 176.377 177.584 0.173 0.000 1.094 193 A CA -0.715 51.393 52.037 0.119 0.000 0.765 193 A CB 1.142 20.145 19.000 0.006 0.000 1.268 193 A HN 0.821 nan 8.150 nan 0.000 0.438 194 c N 2.234 120.821 118.600 -0.021 0.000 2.316 194 c HA 0.605 5.175 4.570 0.000 0.000 0.324 194 c C -0.486 173.443 174.090 -0.268 0.000 1.226 194 c CA -0.438 55.678 56.329 -0.355 0.000 1.450 194 c CB -0.355 41.833 42.510 -0.538 0.000 2.123 194 c HN 0.853 nan 8.230 nan 0.000 0.454 195 E N 3.663 123.706 120.200 -0.262 0.000 2.197 195 E HA 0.505 4.855 4.350 0.000 0.000 0.281 195 E C -1.070 175.408 176.600 -0.205 0.000 0.995 195 E CA -0.187 56.102 56.400 -0.184 0.000 0.808 195 E CB 1.996 31.620 29.700 -0.125 0.000 1.093 195 E HN 0.617 nan 8.360 nan 0.000 0.394 196 V N 3.601 123.412 119.914 -0.172 0.000 2.409 196 V HA 0.229 4.349 4.120 0.000 0.000 0.290 196 V C -0.172 175.852 176.094 -0.117 0.000 1.017 196 V CA -0.728 61.469 62.300 -0.172 0.000 0.841 196 V CB 1.742 33.442 31.823 -0.206 0.000 1.003 196 V HN 0.618 nan 8.190 nan 0.000 0.426 197 T N 3.909 118.406 114.554 -0.094 0.000 2.829 197 T HA 0.701 5.051 4.350 0.000 0.000 0.282 197 T C -0.704 173.992 174.700 -0.006 0.000 0.990 197 T CA -0.362 61.705 62.100 -0.054 0.000 1.028 197 T CB 1.159 69.992 68.868 -0.057 0.000 0.951 197 T HN 0.857 nan 8.240 nan 0.000 0.460 198 H N 0.203 119.204 119.070 -0.114 0.000 3.068 198 H HA 0.266 4.822 4.556 0.000 0.000 0.342 198 H C 0.541 175.830 175.328 -0.065 0.000 1.284 198 H CA -0.543 55.440 56.048 -0.109 0.000 1.181 198 H CB 1.509 31.175 29.762 -0.159 0.000 1.898 198 H HN 0.503 nan 8.280 nan 0.000 0.540 199 Q N 1.901 121.328 119.800 -0.621 0.000 2.224 199 Q HA -0.026 4.314 4.340 0.000 0.000 0.203 199 Q C 1.372 177.300 176.000 -0.119 0.000 0.970 199 Q CA 1.361 56.966 55.803 -0.329 0.000 0.865 199 Q CB 0.104 28.634 28.738 -0.346 0.000 0.922 199 Q HN 0.842 nan 8.270 nan 0.000 0.445 200 G N -0.480 108.355 108.800 0.058 0.000 2.880 200 G HA2 0.062 4.022 3.960 0.000 0.000 0.209 200 G HA3 0.062 4.022 3.960 0.000 0.000 0.209 200 G C 0.117 175.101 174.900 0.140 0.000 1.157 200 G CA -0.076 45.144 45.100 0.200 0.000 0.779 200 G HN 0.042 nan 8.290 nan 0.000 0.539 201 L N 1.766 123.059 121.223 0.116 0.000 2.276 201 L HA 0.302 4.642 4.340 0.000 0.000 0.286 201 L C 1.691 178.567 176.870 0.009 0.000 1.024 201 L CA -0.302 54.564 54.840 0.045 0.000 0.826 201 L CB 1.584 43.661 42.059 0.030 0.000 1.211 201 L HN 0.125 nan 8.230 nan 0.000 0.422 202 S N 1.022 116.724 115.700 0.002 0.000 2.419 202 S HA -0.031 4.439 4.470 0.000 0.000 0.233 202 S C 0.805 175.395 174.600 -0.017 0.000 1.016 202 S CA 0.742 58.937 58.200 -0.008 0.000 0.974 202 S CB -0.072 63.124 63.200 -0.006 0.000 0.786 202 S HN 0.608 nan 8.310 nan 0.000 0.492 203 S N 1.320 117.008 115.700 -0.020 0.000 2.619 203 S HA 0.603 5.073 4.470 0.000 0.000 0.280 203 S C -3.366 171.213 174.600 -0.036 0.000 1.150 203 S CA -1.467 56.716 58.200 -0.027 0.000 0.978 203 S CB 1.188 64.372 63.200 -0.026 0.000 1.041 203 S HN 0.044 nan 8.310 nan 0.000 0.485 204 P HA 0.061 nan 4.420 nan 0.000 0.258 204 P C -0.730 176.531 177.300 -0.065 0.000 1.172 204 P CA -0.048 63.019 63.100 -0.055 0.000 0.762 204 P CB 0.239 31.906 31.700 -0.056 0.000 0.764 205 V N 4.748 124.614 119.914 -0.080 0.000 2.546 205 V HA 0.212 4.332 4.120 0.000 0.000 0.284 205 V C 0.599 176.629 176.094 -0.106 0.000 1.050 205 V CA 0.234 62.479 62.300 -0.092 0.000 0.981 205 V CB 1.261 33.017 31.823 -0.110 0.000 0.990 205 V HN 0.509 nan 8.190 nan 0.000 0.474 206 T N 5.171 119.671 114.554 -0.090 0.000 2.792 206 T HA 0.485 4.835 4.350 0.000 0.000 0.280 206 T C -0.396 174.259 174.700 -0.074 0.000 0.990 206 T CA -0.719 61.330 62.100 -0.085 0.000 0.960 206 T CB 1.293 70.124 68.868 -0.062 0.000 0.939 206 T HN 0.480 nan 8.240 nan 0.000 0.439 207 K N 2.542 122.898 120.400 -0.073 0.000 2.339 207 K HA 0.604 4.924 4.320 0.000 0.000 0.264 207 K C -0.196 176.434 176.600 0.050 0.000 0.986 207 K CA -0.402 55.865 56.287 -0.034 0.000 0.866 207 K CB 0.996 33.452 32.500 -0.075 0.000 1.103 207 K HN 0.752 nan 8.250 nan 0.000 0.441 208 S N 1.984 117.732 115.700 0.081 0.000 2.745 208 S HA 0.855 5.325 4.470 0.000 0.000 0.306 208 S C -0.798 173.947 174.600 0.243 0.000 1.137 208 S CA -0.854 57.416 58.200 0.117 0.000 0.900 208 S CB 0.962 64.176 63.200 0.024 0.000 1.176 208 S HN 0.447 nan 8.310 nan 0.000 0.520 209 F N -1.379 118.651 119.950 0.133 0.000 2.693 209 F HA 0.587 5.114 4.527 0.000 0.000 0.309 209 F C -1.194 174.696 175.800 0.149 0.000 1.129 209 F CA -1.060 57.014 58.000 0.122 0.000 0.948 209 F CB 1.014 40.086 39.000 0.120 0.000 1.315 209 F HN 0.662 nan 8.300 nan 0.000 0.447 210 N N 2.154 121.051 118.700 0.328 0.000 2.479 210 N HA 0.302 5.042 4.740 0.000 0.000 0.285 210 N C -0.563 175.173 175.510 0.376 0.000 1.075 210 N CA -0.667 52.519 53.050 0.226 0.000 0.967 210 N CB 1.219 39.798 38.487 0.153 0.000 1.137 210 N HN 0.530 nan 8.380 nan 0.000 0.472 211 R N 0.000 120.657 120.500 0.262 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.258 56.100 0.263 0.000 0.921 211 R CB 0.000 30.394 30.300 0.156 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535