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 3iu4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKASQDVS TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASYRYTGVPD RFTGSGSGTD FTFTISSVQA EDLAVYYcQQ HYSTPWTFGG DATA SEQUENCE GTKLELKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.293 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 2 I N 0.735 121.301 120.570 -0.007 0.000 2.412 2 I HA 0.439 4.608 4.170 -0.000 0.000 0.296 2 I C -0.174 175.945 176.117 0.003 0.000 0.987 2 I CA -0.994 60.309 61.300 0.005 0.000 1.180 2 I CB 1.745 39.756 38.000 0.018 0.000 1.340 2 I HN -0.003 nan 8.210 nan 0.000 0.455 3 V N 6.573 126.492 119.914 0.007 0.000 2.481 3 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 3 V C 0.158 176.259 176.094 0.011 0.000 1.042 3 V CA -0.573 61.735 62.300 0.014 0.000 0.928 3 V CB 1.521 33.354 31.823 0.017 0.000 0.986 3 V HN 0.551 nan 8.190 nan 0.000 0.462 4 M N 3.500 123.107 119.600 0.012 0.000 2.227 4 M HA 0.442 4.922 4.480 -0.000 0.000 0.335 4 M C -0.288 176.029 176.300 0.029 0.000 1.053 4 M CA -0.199 55.102 55.300 0.002 0.000 0.973 4 M CB 1.374 33.947 32.600 -0.045 0.000 1.623 4 M HN 0.554 nan 8.290 nan 0.000 0.434 5 T N 3.535 118.113 114.554 0.040 0.000 2.786 5 T HA 0.453 4.802 4.350 -0.000 0.000 0.283 5 T C -0.146 174.591 174.700 0.062 0.000 0.992 5 T CA -0.600 61.526 62.100 0.045 0.000 0.954 5 T CB 1.278 70.167 68.868 0.035 0.000 0.934 5 T HN 0.484 nan 8.240 nan 0.000 0.440 6 Q N 1.455 121.291 119.800 0.060 0.000 2.278 6 Q HA 0.317 4.657 4.340 -0.000 0.000 0.257 6 Q C 0.933 176.945 176.000 0.020 0.000 0.928 6 Q CA -0.593 55.262 55.803 0.086 0.000 0.932 6 Q CB 1.332 30.131 28.738 0.102 0.000 1.221 6 Q HN 0.809 nan 8.270 nan 0.000 0.434 7 S N 1.256 116.944 115.700 -0.019 0.000 2.453 7 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 7 S C 0.434 174.772 174.600 -0.437 0.000 1.005 7 S CA 0.704 58.770 58.200 -0.224 0.000 0.949 7 S CB 0.029 63.050 63.200 -0.297 0.000 0.774 7 S HN 0.554 nan 8.310 nan 0.000 0.510 8 H N 0.352 119.462 119.070 0.068 0.000 2.600 8 H HA 0.413 4.969 4.556 -0.000 0.000 0.357 8 H C 0.007 175.327 175.328 -0.015 0.000 1.106 8 H CA -0.687 55.397 56.048 0.059 0.000 1.193 8 H CB 1.714 31.532 29.762 0.094 0.000 1.594 8 H HN 0.100 nan 8.280 nan 0.000 0.526 9 K N 1.687 122.103 120.400 0.026 0.000 2.366 9 K HA 0.104 4.423 4.320 -0.000 0.000 0.198 9 K C -0.380 175.839 176.600 -0.635 0.000 1.044 9 K CA 0.991 57.072 56.287 -0.343 0.000 0.973 9 K CB 0.420 32.606 32.500 -0.524 0.000 0.767 9 K HN 0.172 nan 8.250 nan 0.000 0.475 10 F N -0.152 119.885 119.950 0.146 0.000 2.599 10 F HA 0.472 4.999 4.527 -0.001 0.000 0.311 10 F C -0.445 175.407 175.800 0.086 0.000 1.076 10 F CA -1.048 57.017 58.000 0.109 0.000 0.937 10 F CB 1.667 40.720 39.000 0.089 0.000 1.282 10 F HN -0.329 nan 8.300 nan 0.000 0.460 11 M N 2.331 122.085 119.600 0.256 0.000 2.182 11 M HA 0.202 4.682 4.480 -0.000 0.000 0.266 11 M C -0.819 175.554 176.300 0.122 0.000 0.989 11 M CA -0.345 55.034 55.300 0.132 0.000 1.003 11 M CB 2.200 34.860 32.600 0.101 0.000 1.812 11 M HN 0.581 nan 8.290 nan 0.000 0.472 12 S N 1.824 117.575 115.700 0.086 0.000 2.545 12 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 12 S C -0.268 174.366 174.600 0.057 0.000 1.299 12 S CA 0.229 58.482 58.200 0.088 0.000 1.048 12 S CB 1.026 64.269 63.200 0.072 0.000 0.938 12 S HN 0.827 nan 8.310 nan 0.000 0.496 13 T N 2.413 117.002 114.554 0.057 0.000 2.645 13 T HA 0.653 5.002 4.350 -0.000 0.000 0.300 13 T C -1.453 173.258 174.700 0.018 0.000 1.210 13 T CA -0.476 61.641 62.100 0.028 0.000 1.034 13 T CB 1.179 70.060 68.868 0.021 0.000 1.537 13 T HN 0.599 nan 8.240 nan 0.000 0.492 14 S N -0.015 115.683 115.700 -0.003 0.000 2.588 14 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 14 S C -0.863 173.720 174.600 -0.027 0.000 1.130 14 S CA -0.584 57.603 58.200 -0.022 0.000 0.855 14 S CB 1.747 64.930 63.200 -0.027 0.000 1.116 14 S HN 0.687 nan 8.310 nan 0.000 0.472 15 V N 2.056 121.948 119.914 -0.037 0.000 2.673 15 V HA 0.378 4.498 4.120 -0.000 0.000 0.303 15 V C 1.497 177.567 176.094 -0.040 0.000 1.046 15 V CA 1.894 64.172 62.300 -0.036 0.000 1.126 15 V CB 0.315 32.114 31.823 -0.040 0.000 0.934 15 V HN 1.376 nan 8.190 nan 0.000 0.487 16 G N 3.605 112.377 108.800 -0.046 0.000 2.199 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 16 G C -0.016 174.850 174.900 -0.057 0.000 0.982 16 G CA 0.155 45.223 45.100 -0.054 0.000 0.632 16 G HN 0.677 nan 8.290 nan 0.000 0.529 17 D N -0.151 120.218 120.400 -0.052 0.000 2.354 17 D HA 0.493 5.132 4.640 -0.000 0.000 0.247 17 D C 0.886 177.143 176.300 -0.071 0.000 1.138 17 D CA -0.342 53.626 54.000 -0.052 0.000 0.958 17 D CB 0.642 41.419 40.800 -0.038 0.000 1.144 17 D HN 0.468 nan 8.370 nan 0.000 0.458 18 R N 0.366 120.822 120.500 -0.074 0.000 2.410 18 R HA 0.551 4.891 4.340 -0.000 0.000 0.288 18 R C -1.317 174.931 176.300 -0.086 0.000 1.051 18 R CA -0.520 55.522 56.100 -0.096 0.000 1.021 18 R CB 0.851 31.096 30.300 -0.091 0.000 1.032 18 R HN 0.215 nan 8.270 nan 0.000 0.481 19 V N 2.804 122.653 119.914 -0.109 0.000 2.841 19 V HA 0.497 4.616 4.120 -0.000 0.000 0.310 19 V C -1.324 174.698 176.094 -0.121 0.000 1.090 19 V CA -0.394 61.855 62.300 -0.085 0.000 0.930 19 V CB 2.756 34.544 31.823 -0.057 0.000 1.014 19 V HN 0.945 nan 8.190 nan 0.000 0.425 20 S N 5.920 121.573 115.700 -0.078 0.000 2.526 20 S HA 0.738 5.208 4.470 -0.000 0.000 0.293 20 S C -0.885 173.715 174.600 -0.000 0.000 1.092 20 S CA -0.440 57.710 58.200 -0.084 0.000 0.980 20 S CB 1.594 64.753 63.200 -0.067 0.000 1.048 20 S HN 0.593 nan 8.310 nan 0.000 0.483 21 I N 2.600 123.180 120.570 0.017 0.000 2.465 21 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 21 I C 0.171 176.414 176.117 0.210 0.000 1.014 21 I CA -0.527 60.849 61.300 0.126 0.000 1.093 21 I CB 2.284 40.367 38.000 0.138 0.000 1.267 21 I HN 0.632 nan 8.210 nan 0.000 0.431 22 T N 1.927 116.649 114.554 0.279 0.000 2.902 22 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 22 T C -0.648 174.307 174.700 0.425 0.000 1.009 22 T CA -0.732 61.567 62.100 0.332 0.000 1.051 22 T CB 1.790 70.784 68.868 0.209 0.000 0.999 22 T HN 0.689 nan 8.240 nan 0.000 0.474 23 c N 2.882 121.766 118.600 0.473 0.000 2.551 23 c HA 0.703 5.273 4.570 -0.000 0.000 0.332 23 c C -1.050 173.220 174.090 0.301 0.000 1.139 23 c CA -0.656 55.868 56.329 0.326 0.000 1.328 23 c CB 0.248 42.883 42.510 0.208 0.000 1.903 23 c HN 1.077 nan 8.230 nan 0.000 0.459 24 K N 4.118 124.632 120.400 0.189 0.000 2.323 24 K HA 0.718 5.038 4.320 -0.000 0.000 0.259 24 K C -0.267 176.413 176.600 0.133 0.000 0.947 24 K CA -0.140 56.251 56.287 0.173 0.000 0.819 24 K CB 2.000 34.560 32.500 0.100 0.000 1.109 24 K HN 0.837 nan 8.250 nan 0.000 0.429 25 A N 1.120 124.041 122.820 0.169 0.000 2.316 25 A HA 0.223 4.543 4.320 -0.000 0.000 0.284 25 A C 0.953 178.569 177.584 0.053 0.000 1.115 25 A CA -0.402 51.689 52.037 0.091 0.000 0.812 25 A CB 0.615 19.681 19.000 0.110 0.000 1.064 25 A HN 0.818 nan 8.150 nan 0.000 0.489 26 S N 0.864 116.579 115.700 0.025 0.000 2.527 26 S HA 0.093 4.563 4.470 -0.000 0.000 0.222 26 S C 0.556 175.159 174.600 0.005 0.000 0.985 26 S CA 0.374 58.584 58.200 0.016 0.000 0.921 26 S CB -0.147 63.060 63.200 0.013 0.000 0.772 26 S HN 0.742 nan 8.310 nan 0.000 0.529 27 Q N 0.398 120.194 119.800 -0.007 0.000 2.528 27 Q HA 0.360 4.699 4.340 -0.000 0.000 0.289 27 Q C -1.623 174.335 176.000 -0.069 0.000 1.091 27 Q CA -0.976 54.808 55.803 -0.031 0.000 0.797 27 Q CB 1.071 29.793 28.738 -0.028 0.000 1.466 27 Q HN 0.162 nan 8.270 nan 0.000 0.436 28 D N 1.410 121.747 120.400 -0.105 0.000 2.401 28 D HA 0.068 4.708 4.640 -0.000 0.000 0.254 28 D C 0.155 176.193 176.300 -0.436 0.000 1.192 28 D CA 0.205 54.109 54.000 -0.161 0.000 0.885 28 D CB 1.109 41.838 40.800 -0.117 0.000 1.147 28 D HN 0.414 nan 8.370 nan 0.000 0.478 29 V N 1.435 121.116 119.914 -0.388 0.000 3.085 29 V HA 0.227 4.347 4.120 -0.000 0.000 0.345 29 V C 1.029 176.899 176.094 -0.375 0.000 1.397 29 V CA 0.221 62.039 62.300 -0.803 0.000 1.165 29 V CB -0.436 31.162 31.823 -0.375 0.000 1.153 29 V HN 0.680 nan 8.190 nan 0.000 0.495 30 S N 2.397 118.002 115.700 -0.158 0.000 4.114 30 S HA -0.328 4.142 4.470 -0.000 0.000 0.618 30 S C 1.237 175.963 174.600 0.211 0.000 1.937 30 S CA 3.075 61.312 58.200 0.063 0.000 4.228 30 S CB -1.600 61.693 63.200 0.155 0.000 0.216 30 S HN 1.930 nan 8.310 nan 0.000 0.528 31 T N -0.547 114.128 114.554 0.202 0.000 3.182 31 T HA 0.724 5.074 4.350 -0.000 0.000 0.277 31 T C 0.096 174.835 174.700 0.065 0.000 1.013 31 T CA 0.694 62.954 62.100 0.266 0.000 0.900 31 T CB 0.576 69.598 68.868 0.257 0.000 1.098 31 T HN 1.301 nan 8.240 nan 0.000 0.543 32 A N 1.531 124.281 122.820 -0.118 0.000 3.063 32 A HA 0.622 4.942 4.320 -0.000 0.000 0.263 32 A C -0.014 177.001 177.584 -0.948 0.000 1.736 32 A CA -0.359 51.298 52.037 -0.635 0.000 1.408 32 A CB -0.660 18.116 19.000 -0.373 0.000 1.108 32 A HN 0.431 nan 8.150 nan 0.000 0.621 33 V N 0.716 120.285 119.914 -0.575 0.000 2.588 33 V HA 0.713 4.833 4.120 -0.000 0.000 0.304 33 V C 0.324 176.347 176.094 -0.118 0.000 1.042 33 V CA -0.333 61.641 62.300 -0.543 0.000 0.877 33 V CB 1.670 32.870 31.823 -1.037 0.000 0.996 33 V HN 0.793 nan 8.190 nan 0.000 0.425 34 A N 3.781 126.545 122.820 -0.094 0.000 2.330 34 A HA 0.915 5.235 4.320 -0.000 0.000 0.329 34 A C -1.706 175.668 177.584 -0.350 0.000 1.135 34 A CA -0.530 51.450 52.037 -0.095 0.000 0.817 34 A CB 1.054 19.974 19.000 -0.133 0.000 1.269 34 A HN 0.811 nan 8.150 nan 0.000 0.469 35 W N 0.104 121.260 121.300 -0.239 0.000 2.739 35 W HA 0.639 5.299 4.660 -0.000 0.000 0.331 35 W C -1.255 175.008 176.519 -0.427 0.000 1.049 35 W CA 0.061 57.286 57.345 -0.199 0.000 1.234 35 W CB 1.552 30.938 29.460 -0.122 0.000 1.404 35 W HN 0.622 nan 8.180 nan 0.000 0.477 36 Y N 1.092 121.524 120.300 0.219 0.000 2.524 36 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 36 Y C -0.055 175.857 175.900 0.021 0.000 1.012 36 Y CA -1.349 56.818 58.100 0.112 0.000 1.068 36 Y CB 2.086 40.619 38.460 0.121 0.000 1.249 36 Y HN 0.275 nan 8.280 nan 0.000 0.468 37 Q N 2.544 122.370 119.800 0.043 0.000 2.333 37 Q HA 0.321 4.661 4.340 -0.000 0.000 0.268 37 Q C -1.553 174.351 176.000 -0.161 0.000 1.007 37 Q CA -0.822 54.785 55.803 -0.326 0.000 0.810 37 Q CB 1.692 30.236 28.738 -0.322 0.000 1.264 37 Q HN 0.807 nan 8.270 nan 0.000 0.452 38 Q N 4.264 123.953 119.800 -0.184 0.000 2.363 38 Q HA 0.328 4.668 4.340 -0.000 0.000 0.265 38 Q C -1.285 174.664 176.000 -0.085 0.000 1.032 38 Q CA -0.452 55.317 55.803 -0.056 0.000 0.746 38 Q CB 1.159 29.939 28.738 0.070 0.000 1.237 38 Q HN 0.483 nan 8.270 nan 0.000 0.475 39 K N 3.635 123.996 120.400 -0.066 0.000 2.154 39 K HA 0.372 4.691 4.320 -0.000 0.000 0.264 39 K C -2.379 174.214 176.600 -0.013 0.000 1.008 39 K CA -1.852 54.412 56.287 -0.038 0.000 0.937 39 K CB 0.571 33.060 32.500 -0.017 0.000 1.002 39 K HN 0.438 nan 8.250 nan 0.000 0.469 40 P HA -0.066 nan 4.420 nan 0.000 0.262 40 P C 0.477 177.780 177.300 0.005 0.000 1.182 40 P CA 0.764 63.871 63.100 0.012 0.000 0.761 40 P CB 0.348 32.064 31.700 0.026 0.000 0.795 41 G N 1.578 110.379 108.800 0.002 0.000 2.162 41 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 41 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 41 G C 0.015 174.907 174.900 -0.013 0.000 0.976 41 G CA -0.081 45.017 45.100 -0.004 0.000 0.655 41 G HN 0.598 nan 8.290 nan 0.000 0.533 42 Q N -0.313 119.477 119.800 -0.018 0.000 2.445 42 Q HA 0.666 5.005 4.340 -0.000 0.000 0.281 42 Q C -0.099 175.876 176.000 -0.041 0.000 1.101 42 Q CA -0.541 55.248 55.803 -0.024 0.000 0.833 42 Q CB 1.728 30.456 28.738 -0.016 0.000 1.416 42 Q HN 0.260 nan 8.270 nan 0.000 0.451 43 S N 1.496 117.167 115.700 -0.048 0.000 2.614 43 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 43 S C -2.322 172.236 174.600 -0.070 0.000 1.303 43 S CA -0.994 57.160 58.200 -0.076 0.000 1.000 43 S CB 0.034 63.189 63.200 -0.074 0.000 0.935 43 S HN 0.357 nan 8.310 nan 0.000 0.551 44 P HA 0.179 nan 4.420 nan 0.000 0.269 44 P C -0.720 176.598 177.300 0.031 0.000 1.209 44 P CA -0.170 62.894 63.100 -0.060 0.000 0.776 44 P CB 0.373 31.938 31.700 -0.225 0.000 0.876 45 K N 2.837 123.301 120.400 0.106 0.000 2.323 45 K HA 0.380 4.699 4.320 -0.000 0.000 0.259 45 K C -0.943 175.762 176.600 0.175 0.000 0.947 45 K CA -0.996 55.358 56.287 0.111 0.000 0.819 45 K CB 0.782 33.308 32.500 0.042 0.000 1.109 45 K HN 0.257 nan 8.250 nan 0.000 0.429 46 L N 5.937 127.231 121.223 0.117 0.000 2.410 46 L HA 0.130 4.469 4.340 -0.000 0.000 0.273 46 L C 0.068 176.909 176.870 -0.048 0.000 1.144 46 L CA 0.545 55.311 54.840 -0.123 0.000 0.863 46 L CB 0.472 42.363 42.059 -0.280 0.000 1.140 46 L HN 0.865 nan 8.230 nan 0.000 0.463 47 L N 5.062 126.252 121.223 -0.055 0.000 2.433 47 L HA 0.309 4.648 4.340 -0.000 0.000 0.200 47 L C -0.039 176.957 176.870 0.211 0.000 1.059 47 L CA 0.026 54.918 54.840 0.087 0.000 0.835 47 L CB 0.167 42.247 42.059 0.035 0.000 1.076 47 L HN 0.438 nan 8.230 nan 0.000 0.481 48 I N -0.207 120.484 120.570 0.201 0.000 2.582 48 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 48 I C -1.040 175.223 176.117 0.243 0.000 1.066 48 I CA -0.642 60.815 61.300 0.261 0.000 1.053 48 I CB 1.821 40.060 38.000 0.399 0.000 1.241 48 I HN 0.021 nan 8.210 nan 0.000 0.421 49 Y N 1.040 121.465 120.300 0.210 0.000 2.609 49 Y HA 0.579 5.129 4.550 -0.000 0.000 0.342 49 Y C 0.581 176.693 175.900 0.353 0.000 1.058 49 Y CA -1.518 56.681 58.100 0.164 0.000 1.055 49 Y CB 1.242 39.680 38.460 -0.037 0.000 1.292 49 Y HN 0.544 nan 8.280 nan 0.000 0.476 50 S N 0.709 116.762 115.700 0.588 0.000 3.559 50 S HA -0.097 4.373 4.470 -0.000 0.000 0.369 50 S C 1.038 175.842 174.600 0.340 0.000 0.987 50 S CA 1.536 60.004 58.200 0.447 0.000 1.187 50 S CB -1.846 61.598 63.200 0.406 0.000 0.914 50 S HN 2.215 nan 8.310 nan 0.000 0.480 51 A N -0.993 121.995 122.820 0.281 0.000 3.292 51 A HA -0.343 3.976 4.320 -0.000 0.000 0.241 51 A C 1.655 179.403 177.584 0.273 0.000 0.569 51 A CA 2.444 54.677 52.037 0.327 0.000 1.149 51 A CB -2.238 17.022 19.000 0.433 0.000 1.321 51 A HN 2.129 nan 8.150 nan 0.000 0.679 52 S N -3.073 112.688 115.700 0.102 0.000 2.817 52 S HA 0.507 4.977 4.470 -0.000 0.000 0.262 52 S C -0.075 174.319 174.600 -0.344 0.000 1.051 52 S CA 0.243 58.376 58.200 -0.112 0.000 1.185 52 S CB 0.008 63.092 63.200 -0.193 0.000 1.152 52 S HN 0.779 nan 8.310 nan 0.000 0.653 53 Y N 3.125 123.287 120.300 -0.230 0.000 2.350 53 Y HA 0.522 5.071 4.550 -0.000 0.000 0.340 53 Y C 0.919 176.644 175.900 -0.292 0.000 1.006 53 Y CA -0.866 57.000 58.100 -0.390 0.000 1.166 53 Y CB 0.703 38.627 38.460 -0.893 0.000 1.168 53 Y HN 0.005 nan 8.280 nan 0.000 0.502 54 R N 2.236 122.763 120.500 0.045 0.000 2.537 54 R HA 0.040 4.380 4.340 -0.000 0.000 0.280 54 R C -0.585 175.903 176.300 0.314 0.000 1.058 54 R CA -0.418 55.784 56.100 0.170 0.000 1.057 54 R CB 0.445 30.837 30.300 0.154 0.000 0.973 54 R HN 0.628 nan 8.270 nan 0.000 0.438 55 Y N 1.275 121.741 120.300 0.277 0.000 2.330 55 Y HA -0.046 4.504 4.550 -0.000 0.000 0.341 55 Y C 0.449 176.462 175.900 0.188 0.000 1.278 55 Y CA 0.254 58.534 58.100 0.300 0.000 1.453 55 Y CB 0.810 39.395 38.460 0.208 0.000 1.342 55 Y HN 0.536 nan 8.280 nan 0.000 0.590 56 T N 3.746 117.929 114.554 -0.618 0.000 2.800 56 T HA 0.275 4.625 4.350 -0.000 0.000 0.283 56 T C 0.966 175.621 174.700 -0.075 0.000 0.999 56 T CA 1.611 63.500 62.100 -0.352 0.000 1.176 56 T CB -0.595 67.962 68.868 -0.517 0.000 0.973 56 T HN 1.118 nan 8.240 nan 0.000 0.519 57 G N 2.329 111.135 108.800 0.011 0.000 2.195 57 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.246 57 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.246 57 G C 0.249 175.227 174.900 0.128 0.000 0.984 57 G CA -0.134 45.006 45.100 0.066 0.000 0.633 57 G HN 0.796 nan 8.290 nan 0.000 0.525 58 V N 2.756 122.769 119.914 0.165 0.000 2.521 58 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 58 V C -1.070 175.179 176.094 0.258 0.000 1.034 58 V CA -0.936 61.508 62.300 0.241 0.000 1.045 58 V CB 1.030 33.012 31.823 0.265 0.000 0.974 58 V HN 0.166 nan 8.190 nan 0.000 0.480 59 P HA 0.061 nan 4.420 nan 0.000 0.267 59 P C 0.360 177.731 177.300 0.118 0.000 1.200 59 P CA -0.068 63.147 63.100 0.192 0.000 0.772 59 P CB 0.488 32.285 31.700 0.162 0.000 0.855 60 D N 1.529 121.932 120.400 0.006 0.000 2.263 60 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 60 D C 1.742 177.961 176.300 -0.136 0.000 0.971 60 D CA 0.879 54.856 54.000 -0.038 0.000 0.867 60 D CB -0.161 40.608 40.800 -0.052 0.000 0.929 60 D HN 0.498 nan 8.370 nan 0.000 0.492 61 R N -0.192 120.138 120.500 -0.284 0.000 2.285 61 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 61 R C 0.003 175.991 176.300 -0.520 0.000 1.068 61 R CA 0.410 56.248 56.100 -0.436 0.000 1.004 61 R CB -0.435 29.521 30.300 -0.573 0.000 0.873 61 R HN -0.003 nan 8.270 nan 0.000 0.467 62 F N 2.135 122.007 119.950 -0.130 0.000 2.405 62 F HA 0.326 4.853 4.527 -0.000 0.000 0.355 62 F C 0.592 176.240 175.800 -0.252 0.000 1.121 62 F CA -0.520 57.334 58.000 -0.242 0.000 1.112 62 F CB 1.733 40.729 39.000 -0.007 0.000 1.126 62 F HN -0.011 nan 8.300 nan 0.000 0.481 63 T N -0.253 114.152 114.554 -0.249 0.000 2.887 63 T HA 0.930 5.280 4.350 -0.000 0.000 0.292 63 T C -0.377 174.154 174.700 -0.282 0.000 1.087 63 T CA -1.064 60.917 62.100 -0.198 0.000 1.009 63 T CB 1.918 70.673 68.868 -0.188 0.000 1.203 63 T HN 0.778 nan 8.240 nan 0.000 0.518 64 G N -0.090 108.639 108.800 -0.118 0.000 2.612 64 G HA2 0.693 4.653 3.960 -0.000 0.000 0.298 64 G HA3 0.693 4.653 3.960 -0.000 0.000 0.298 64 G C -0.875 174.044 174.900 0.032 0.000 1.336 64 G CA -0.521 44.559 45.100 -0.032 0.000 0.953 64 G HN 1.329 nan 8.290 nan 0.000 0.482 65 S N -1.034 114.734 115.700 0.114 0.000 2.671 65 S HA 0.967 5.437 4.470 -0.000 0.000 0.277 65 S C -0.045 174.671 174.600 0.193 0.000 1.165 65 S CA -0.043 58.219 58.200 0.103 0.000 0.822 65 S CB 1.707 64.910 63.200 0.004 0.000 1.150 65 S HN 2.683 nan 8.310 nan 0.000 0.479 66 G N -0.357 108.476 108.800 0.054 0.000 2.539 66 G HA2 0.407 4.367 3.960 -0.000 0.000 0.686 66 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 66 G C -0.667 174.128 174.900 -0.176 0.000 1.258 66 G CA -0.183 44.813 45.100 -0.173 0.000 0.846 66 G HN 1.740 nan 8.290 nan 0.000 0.647 67 S N -0.615 114.812 115.700 -0.454 0.000 2.547 67 S HA 0.916 5.386 4.470 -0.000 0.000 0.270 67 S C 0.905 175.291 174.600 -0.357 0.000 1.150 67 S CA 1.405 59.471 58.200 -0.222 0.000 0.850 67 S CB 1.115 64.293 63.200 -0.035 0.000 1.118 67 S HN 2.991 nan 8.310 nan 0.000 0.461 68 G N 2.410 111.149 108.800 -0.102 0.000 3.226 68 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.270 68 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.270 68 G C 0.853 175.729 174.900 -0.040 0.000 1.592 68 G CA 1.255 46.300 45.100 -0.093 0.000 1.055 68 G HN 1.897 nan 8.290 nan 0.000 0.582 69 T N -2.404 112.061 114.554 -0.147 0.000 2.958 69 T HA 0.443 4.793 4.350 -0.000 0.000 0.256 69 T C -0.060 174.596 174.700 -0.073 0.000 0.983 69 T CA 1.139 63.249 62.100 0.017 0.000 0.924 69 T CB 0.815 69.682 68.868 -0.001 0.000 1.136 69 T HN 0.397 nan 8.240 nan 0.000 0.506 70 D N 1.187 121.323 120.400 -0.440 0.000 2.381 70 D HA 0.621 5.261 4.640 -0.000 0.000 0.235 70 D C -1.316 174.670 176.300 -0.523 0.000 1.068 70 D CA -0.359 53.482 54.000 -0.266 0.000 0.832 70 D CB 0.875 41.581 40.800 -0.156 0.000 1.101 70 D HN 0.250 nan 8.370 nan 0.000 0.515 71 F N 0.401 120.446 119.950 0.157 0.000 2.561 71 F HA 0.590 5.117 4.527 -0.000 0.000 0.321 71 F C 0.539 176.569 175.800 0.383 0.000 1.065 71 F CA -0.644 57.520 58.000 0.273 0.000 0.934 71 F CB 2.291 41.490 39.000 0.333 0.000 1.215 71 F HN -0.089 nan 8.300 nan 0.000 0.471 72 T N 2.399 117.248 114.554 0.493 0.000 2.921 72 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 72 T C -1.664 173.011 174.700 -0.042 0.000 1.013 72 T CA -0.505 61.723 62.100 0.213 0.000 0.990 72 T CB 1.255 70.160 68.868 0.063 0.000 1.023 72 T HN 0.390 nan 8.240 nan 0.000 0.447 73 F N 2.356 121.890 119.950 -0.693 0.000 2.443 73 F HA 0.726 5.253 4.527 -0.000 0.000 0.335 73 F C -0.335 175.155 175.800 -0.517 0.000 1.104 73 F CA -0.164 57.223 58.000 -1.022 0.000 1.013 73 F CB 1.556 39.279 39.000 -2.128 0.000 1.136 73 F HN 0.447 nan 8.300 nan 0.000 0.470 74 T N 7.003 120.903 114.554 -1.090 0.000 2.916 74 T HA 0.549 4.899 4.350 -0.000 0.000 0.298 74 T C -0.754 173.475 174.700 -0.785 0.000 1.031 74 T CA -0.498 61.190 62.100 -0.685 0.000 0.993 74 T CB 1.415 70.053 68.868 -0.384 0.000 1.045 74 T HN 0.433 nan 8.240 nan 0.000 0.454 75 I N 2.622 122.884 120.570 -0.513 0.000 2.362 75 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 75 I C 1.404 177.343 176.117 -0.298 0.000 0.994 75 I CA -0.565 60.497 61.300 -0.397 0.000 1.158 75 I CB 1.923 39.784 38.000 -0.232 0.000 1.315 75 I HN 0.775 nan 8.210 nan 0.000 0.451 76 S N 2.581 118.100 115.700 -0.302 0.000 2.446 76 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 76 S C 0.841 175.333 174.600 -0.179 0.000 1.016 76 S CA 0.035 58.106 58.200 -0.216 0.000 0.943 76 S CB 0.175 63.255 63.200 -0.200 0.000 0.786 76 S HN 0.581 nan 8.310 nan 0.000 0.508 77 S N 1.151 116.730 115.700 -0.202 0.000 2.673 77 S HA 0.459 4.929 4.470 -0.000 0.000 0.256 77 S C -0.726 173.786 174.600 -0.146 0.000 1.141 77 S CA -0.654 57.457 58.200 -0.147 0.000 1.109 77 S CB 0.993 64.114 63.200 -0.133 0.000 1.101 77 S HN 0.198 nan 8.310 nan 0.000 0.471 78 V N 6.046 125.897 119.914 -0.104 0.000 2.540 78 V HA 0.172 4.292 4.120 -0.000 0.000 0.297 78 V C 0.366 176.437 176.094 -0.039 0.000 1.024 78 V CA 0.301 62.566 62.300 -0.058 0.000 1.105 78 V CB 0.715 32.524 31.823 -0.023 0.000 0.938 78 V HN 0.755 nan 8.190 nan 0.000 0.482 79 Q N 3.129 122.922 119.800 -0.012 0.000 2.204 79 Q HA 0.538 4.878 4.340 -0.000 0.000 0.254 79 Q C 1.181 177.201 176.000 0.034 0.000 0.981 79 Q CA -0.050 55.755 55.803 0.002 0.000 0.897 79 Q CB 1.603 30.344 28.738 0.005 0.000 1.273 79 Q HN 0.719 nan 8.270 nan 0.000 0.464 80 A N 1.394 124.224 122.820 0.017 0.000 1.933 80 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 80 A C 1.395 179.005 177.584 0.043 0.000 1.175 80 A CA 1.756 53.801 52.037 0.014 0.000 0.628 80 A CB -0.297 18.698 19.000 -0.008 0.000 0.814 80 A HN 0.746 nan 8.150 nan 0.000 0.444 81 E N 0.040 120.277 120.200 0.063 0.000 2.511 81 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 81 E C -0.302 176.385 176.600 0.145 0.000 1.066 81 E CA 0.723 57.174 56.400 0.085 0.000 0.871 81 E CB -0.333 29.415 29.700 0.081 0.000 0.863 81 E HN 0.476 nan 8.360 nan 0.000 0.520 82 D N 0.943 121.454 120.400 0.186 0.000 2.340 82 D HA 0.059 4.698 4.640 -0.000 0.000 0.220 82 D C 0.229 176.720 176.300 0.317 0.000 1.039 82 D CA -0.126 54.068 54.000 0.324 0.000 0.866 82 D CB -0.034 40.987 40.800 0.367 0.000 0.913 82 D HN 0.153 nan 8.370 nan 0.000 0.523 83 L N 1.051 122.386 121.223 0.187 0.000 2.534 83 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 83 L C 0.061 176.996 176.870 0.108 0.000 1.178 83 L CA 0.397 55.330 54.840 0.155 0.000 0.907 83 L CB -0.071 42.036 42.059 0.080 0.000 1.164 83 L HN 0.052 nan 8.230 nan 0.000 0.482 84 A N 3.489 126.371 122.820 0.103 0.000 2.490 84 A HA 0.589 4.909 4.320 -0.000 0.000 0.292 84 A C -1.622 175.888 177.584 -0.124 0.000 1.047 84 A CA -0.651 51.331 52.037 -0.092 0.000 0.632 84 A CB 0.533 19.323 19.000 -0.349 0.000 1.323 84 A HN 0.250 nan 8.150 nan 0.000 0.448 85 V N 1.175 120.952 119.914 -0.228 0.000 2.383 85 V HA 0.458 4.577 4.120 -0.000 0.000 0.275 85 V C -1.116 174.717 176.094 -0.435 0.000 1.036 85 V CA -0.038 62.116 62.300 -0.243 0.000 0.889 85 V CB 0.532 32.235 31.823 -0.201 0.000 0.985 85 V HN 0.649 nan 8.190 nan 0.000 0.459 86 Y N 4.318 124.503 120.300 -0.191 0.000 2.330 86 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 86 Y C -0.380 175.430 175.900 -0.150 0.000 1.036 86 Y CA -0.449 57.582 58.100 -0.116 0.000 1.125 86 Y CB 1.367 39.725 38.460 -0.169 0.000 1.194 86 Y HN 0.527 nan 8.280 nan 0.000 0.469 87 Y N 1.901 122.352 120.300 0.253 0.000 2.393 87 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 87 Y C 0.203 176.176 175.900 0.122 0.000 0.988 87 Y CA -1.350 56.880 58.100 0.217 0.000 1.078 87 Y CB 1.240 39.831 38.460 0.219 0.000 1.203 87 Y HN 0.740 nan 8.280 nan 0.000 0.453 88 c N 1.901 120.423 118.600 -0.131 0.000 2.362 88 c HA 0.775 5.345 4.570 -0.000 0.000 0.363 88 c C -0.452 173.489 174.090 -0.249 0.000 1.220 88 c CA -0.566 55.324 56.329 -0.731 0.000 2.379 88 c CB 1.187 42.874 42.510 -1.371 0.000 2.351 88 c HN 0.889 nan 8.230 nan 0.000 0.582 89 Q N 1.159 120.742 119.800 -0.361 0.000 2.309 89 Q HA 0.422 4.762 4.340 -0.000 0.000 0.273 89 Q C -1.552 174.254 176.000 -0.324 0.000 1.040 89 Q CA -0.116 55.475 55.803 -0.353 0.000 0.834 89 Q CB 2.199 30.680 28.738 -0.429 0.000 1.345 89 Q HN 0.956 nan 8.270 nan 0.000 0.414 90 Q N 1.576 121.223 119.800 -0.255 0.000 2.243 90 Q HA 0.305 4.645 4.340 -0.000 0.000 0.252 90 Q C -0.611 175.403 176.000 0.023 0.000 0.909 90 Q CA 0.007 55.704 55.803 -0.176 0.000 0.922 90 Q CB 0.649 29.325 28.738 -0.104 0.000 1.215 90 Q HN 0.740 nan 8.270 nan 0.000 0.427 91 H N 0.199 119.262 119.070 -0.012 0.000 2.467 91 H HA 0.248 4.804 4.556 -0.000 0.000 0.275 91 H C -0.292 175.138 175.328 0.171 0.000 1.131 91 H CA -0.615 55.392 56.048 -0.068 0.000 0.989 91 H CB -0.125 29.443 29.762 -0.323 0.000 1.696 91 H HN 0.740 nan 8.280 nan 0.000 0.574 92 Y N 1.985 122.372 120.300 0.144 0.000 2.230 92 Y HA 0.202 4.752 4.550 -0.000 0.000 0.294 92 Y C 0.199 176.272 175.900 0.289 0.000 1.120 92 Y CA 0.782 58.958 58.100 0.127 0.000 1.129 92 Y CB 0.702 39.170 38.460 0.014 0.000 1.040 92 Y HN 0.394 nan 8.280 nan 0.000 0.519 93 S N -1.524 114.361 115.700 0.308 0.000 2.550 93 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 93 S C -0.593 173.708 174.600 -0.499 0.000 1.145 93 S CA -0.784 57.389 58.200 -0.046 0.000 0.852 93 S CB 1.400 64.546 63.200 -0.090 0.000 1.119 93 S HN 0.123 nan 8.310 nan 0.000 0.465 94 T N 3.096 117.077 114.554 -0.956 0.000 2.918 94 T HA 0.507 4.857 4.350 -0.000 0.000 0.302 94 T C -2.327 172.030 174.700 -0.572 0.000 1.045 94 T CA -1.061 60.303 62.100 -1.226 0.000 1.114 94 T CB -0.192 68.024 68.868 -1.086 0.000 0.965 94 T HN 0.631 nan 8.240 nan 0.000 0.540 95 P HA 0.234 nan 4.420 nan 0.000 0.279 95 P C -0.895 176.113 177.300 -0.487 0.000 1.239 95 P CA -0.599 62.150 63.100 -0.584 0.000 0.789 95 P CB 0.464 32.005 31.700 -0.266 0.000 0.933 96 W N 1.715 122.985 121.300 -0.049 0.000 2.251 96 W HA 0.334 4.993 4.660 -0.001 0.000 0.327 96 W C 0.715 177.145 176.519 -0.148 0.000 1.361 96 W CA -0.250 57.024 57.345 -0.118 0.000 1.234 96 W CB 0.192 29.568 29.460 -0.141 0.000 1.212 96 W HN 0.307 nan 8.180 nan 0.000 0.557 97 T N -0.009 114.539 114.554 -0.010 0.000 2.900 97 T HA 0.679 5.029 4.350 -0.000 0.000 0.295 97 T C -1.048 173.536 174.700 -0.193 0.000 1.044 97 T CA -1.036 61.052 62.100 -0.020 0.000 0.995 97 T CB 1.377 70.253 68.868 0.013 0.000 1.072 97 T HN 0.161 nan 8.240 nan 0.000 0.473 98 F N 0.520 120.471 119.950 0.002 0.000 2.470 98 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 98 F C 1.315 177.129 175.800 0.023 0.000 1.072 98 F CA -0.515 57.480 58.000 -0.008 0.000 0.989 98 F CB 1.577 40.531 39.000 -0.077 0.000 1.193 98 F HN 0.996 nan 8.300 nan 0.000 0.481 99 G N 0.163 109.093 108.800 0.216 0.000 2.653 99 G HA2 0.370 4.330 3.960 -0.000 0.000 0.265 99 G HA3 0.370 4.330 3.960 -0.000 0.000 0.265 99 G C 0.888 175.948 174.900 0.266 0.000 1.237 99 G CA -0.236 44.961 45.100 0.161 0.000 0.946 99 G HN 0.926 nan 8.290 nan 0.000 0.522 100 G N -1.605 107.287 108.800 0.153 0.000 3.042 100 G HA2 0.519 4.479 3.960 -0.000 0.000 0.212 100 G HA3 0.519 4.479 3.960 -0.000 0.000 0.212 100 G C 0.870 175.794 174.900 0.039 0.000 1.166 100 G CA 0.848 46.034 45.100 0.143 0.000 0.767 100 G HN 1.912 nan 8.290 nan 0.000 0.546 101 G N -1.410 107.315 108.800 -0.124 0.000 2.675 101 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 101 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 101 G C -0.646 174.078 174.900 -0.293 0.000 1.215 101 G CA -0.395 44.336 45.100 -0.615 0.000 0.777 101 G HN 0.623 nan 8.290 nan 0.000 0.638 102 T N 1.772 116.196 114.554 -0.217 0.000 2.937 102 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 102 T C 0.004 174.694 174.700 -0.016 0.000 0.991 102 T CA -0.643 61.413 62.100 -0.072 0.000 0.990 102 T CB 1.690 70.618 68.868 0.100 0.000 0.991 102 T HN 0.733 nan 8.240 nan 0.000 0.440 103 K N 4.296 124.650 120.400 -0.077 0.000 2.227 103 K HA 0.478 4.798 4.320 -0.000 0.000 0.280 103 K C -0.607 176.116 176.600 0.204 0.000 1.041 103 K CA -0.637 55.685 56.287 0.058 0.000 0.905 103 K CB 0.652 33.177 32.500 0.041 0.000 1.068 103 K HN 0.533 nan 8.250 nan 0.000 0.470 104 L N 4.485 125.866 121.223 0.263 0.000 2.305 104 L HA 0.220 4.560 4.340 -0.000 0.000 0.281 104 L C 0.116 177.123 176.870 0.228 0.000 1.085 104 L CA -0.244 54.745 54.840 0.249 0.000 0.813 104 L CB 1.199 43.434 42.059 0.295 0.000 1.157 104 L HN 0.709 nan 8.230 nan 0.000 0.436 105 E N 3.559 123.886 120.200 0.211 0.000 2.214 105 E HA 0.492 4.842 4.350 -0.000 0.000 0.274 105 E C -1.303 175.382 176.600 0.141 0.000 0.977 105 E CA -0.956 55.563 56.400 0.197 0.000 0.827 105 E CB 2.228 32.055 29.700 0.212 0.000 1.130 105 E HN 0.197 nan 8.360 nan 0.000 0.394 106 L N 2.538 123.830 121.223 0.115 0.000 2.333 106 L HA 0.299 4.639 4.340 -0.000 0.000 0.280 106 L C -0.158 176.722 176.870 0.018 0.000 1.004 106 L CA -0.380 54.486 54.840 0.042 0.000 0.820 106 L CB 1.303 43.352 42.059 -0.016 0.000 1.247 106 L HN 0.334 nan 8.230 nan 0.000 0.416 107 K N 3.896 124.300 120.400 0.007 0.000 2.218 107 K HA 0.672 4.992 4.320 -0.000 0.000 0.276 107 K C -0.189 176.258 176.600 -0.254 0.000 1.022 107 K CA -0.455 55.809 56.287 -0.039 0.000 0.946 107 K CB 1.192 33.721 32.500 0.048 0.000 1.000 107 K HN 0.641 nan 8.250 nan 0.000 0.468 108 R N -0.976 119.205 120.500 -0.531 0.000 2.829 108 R HA 0.331 4.671 4.340 -0.000 0.000 0.267 108 R C -0.884 175.227 176.300 -0.316 0.000 1.051 108 R CA -1.027 54.810 56.100 -0.439 0.000 0.927 108 R CB 0.338 30.322 30.300 -0.526 0.000 1.292 108 R HN 0.584 nan 8.270 nan 0.000 0.445 109 T N -1.111 113.355 114.554 -0.147 0.000 2.849 109 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 109 T C 0.471 175.241 174.700 0.117 0.000 1.004 109 T CA -0.824 61.280 62.100 0.006 0.000 1.021 109 T CB 1.121 69.998 68.868 0.015 0.000 1.013 109 T HN 0.306 nan 8.240 nan 0.000 0.527 110 V N 1.469 121.500 119.914 0.196 0.000 2.585 110 V HA 0.465 4.585 4.120 -0.000 0.000 0.296 110 V C 0.659 176.909 176.094 0.260 0.000 1.035 110 V CA -0.052 62.427 62.300 0.298 0.000 1.084 110 V CB -0.015 31.936 31.823 0.214 0.000 0.953 110 V HN 1.210 nan 8.190 nan 0.000 0.483 111 A N 4.821 127.849 122.820 0.346 0.000 2.353 111 A HA 0.826 5.146 4.320 -0.000 0.000 0.299 111 A C 0.078 177.803 177.584 0.236 0.000 1.089 111 A CA -0.251 51.933 52.037 0.244 0.000 0.736 111 A CB 1.174 20.292 19.000 0.196 0.000 1.195 111 A HN 1.287 nan 8.150 nan 0.000 0.447 112 A N 4.381 127.294 122.820 0.155 0.000 2.483 112 A HA 0.612 4.932 4.320 -0.000 0.000 0.238 112 A C -2.169 175.398 177.584 -0.028 0.000 1.070 112 A CA -0.964 51.096 52.037 0.039 0.000 0.770 112 A CB -0.407 18.628 19.000 0.059 0.000 1.008 112 A HN 0.602 nan 8.150 nan 0.000 0.497 113 P HA 0.166 nan 4.420 nan 0.000 0.275 113 P C -0.437 176.852 177.300 -0.019 0.000 1.228 113 P CA -0.114 62.967 63.100 -0.033 0.000 0.786 113 P CB 0.806 32.357 31.700 -0.249 0.000 0.927 114 S N 0.715 116.452 115.700 0.063 0.000 2.562 114 S HA 0.370 4.840 4.470 -0.000 0.000 0.275 114 S C 0.122 174.679 174.600 -0.071 0.000 1.281 114 S CA -0.529 57.654 58.200 -0.029 0.000 1.045 114 S CB 0.561 63.826 63.200 0.109 0.000 0.962 114 S HN 0.215 nan 8.310 nan 0.000 0.503 115 V N 3.663 123.368 119.914 -0.349 0.000 2.555 115 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 115 V C -1.026 174.734 176.094 -0.556 0.000 1.038 115 V CA -0.624 61.519 62.300 -0.261 0.000 0.887 115 V CB 1.072 32.764 31.823 -0.218 0.000 0.991 115 V HN 0.806 nan 8.190 nan 0.000 0.434 116 F N 3.855 123.751 119.950 -0.090 0.000 2.578 116 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 116 F C -0.303 175.318 175.800 -0.298 0.000 1.094 116 F CA -0.564 57.301 58.000 -0.224 0.000 0.923 116 F CB 2.081 40.911 39.000 -0.285 0.000 1.230 116 F HN 0.328 nan 8.300 nan 0.000 0.450 117 I N 2.611 123.058 120.570 -0.206 0.000 2.569 117 I HA 0.593 4.763 4.170 -0.000 0.000 0.296 117 I C -1.734 174.222 176.117 -0.269 0.000 1.028 117 I CA -0.698 60.567 61.300 -0.058 0.000 1.082 117 I CB 1.439 39.558 38.000 0.198 0.000 1.264 117 I HN 0.464 nan 8.210 nan 0.000 0.429 118 F N 7.023 127.111 119.950 0.231 0.000 2.518 118 F HA 0.563 5.090 4.527 -0.000 0.000 0.323 118 F C -2.310 173.451 175.800 -0.065 0.000 1.129 118 F CA -2.218 55.808 58.000 0.044 0.000 0.920 118 F CB 1.400 40.426 39.000 0.043 0.000 1.160 118 F HN 0.249 nan 8.300 nan 0.000 0.440 119 P HA 0.167 nan 4.420 nan 0.000 0.274 119 P C -2.475 174.696 177.300 -0.214 0.000 1.246 119 P CA -1.058 61.720 63.100 -0.536 0.000 0.795 119 P CB -0.044 31.154 31.700 -0.835 0.000 1.006 120 P HA 0.019 nan 4.420 nan 0.000 0.269 120 P C -0.328 176.849 177.300 -0.204 0.000 1.209 120 P CA 0.077 63.005 63.100 -0.287 0.000 0.776 120 P CB 0.211 31.600 31.700 -0.519 0.000 0.876 121 S N 0.904 116.518 115.700 -0.144 0.000 2.576 121 S HA 0.093 4.563 4.470 -0.000 0.000 0.276 121 S C 0.842 175.390 174.600 -0.086 0.000 1.339 121 S CA -0.434 57.708 58.200 -0.097 0.000 1.039 121 S CB 0.368 63.520 63.200 -0.079 0.000 0.902 121 S HN 0.353 nan 8.310 nan 0.000 0.516 122 D N 1.215 121.585 120.400 -0.050 0.000 2.178 122 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 122 D C 1.669 177.951 176.300 -0.031 0.000 0.980 122 D CA 1.346 55.329 54.000 -0.027 0.000 0.842 122 D CB -0.296 40.500 40.800 -0.005 0.000 0.948 122 D HN 0.877 nan 8.370 nan 0.000 0.472 123 E N 0.705 120.884 120.200 -0.036 0.000 2.049 123 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 123 E C 2.051 178.626 176.600 -0.042 0.000 1.007 123 E CA 1.310 57.689 56.400 -0.035 0.000 0.809 123 E CB 0.009 29.688 29.700 -0.036 0.000 0.749 123 E HN 0.276 nan 8.360 nan 0.000 0.450 124 Q N 0.256 120.019 119.800 -0.060 0.000 2.084 124 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 124 Q C 2.460 178.421 176.000 -0.065 0.000 0.978 124 Q CA 1.299 57.061 55.803 -0.069 0.000 0.844 124 Q CB -0.117 28.564 28.738 -0.095 0.000 0.898 124 Q HN 0.368 nan 8.270 nan 0.000 0.426 125 L N 0.699 121.879 121.223 -0.072 0.000 2.081 125 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 125 L C 2.482 179.343 176.870 -0.015 0.000 1.080 125 L CA 1.487 56.299 54.840 -0.046 0.000 0.754 125 L CB -0.473 41.571 42.059 -0.025 0.000 0.893 125 L HN 0.200 nan 8.230 nan 0.000 0.433 126 K N -0.084 120.307 120.400 -0.015 0.000 2.173 126 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 126 K C 2.263 178.858 176.600 -0.009 0.000 1.046 126 K CA 1.823 58.106 56.287 -0.008 0.000 0.929 126 K CB -0.257 32.237 32.500 -0.010 0.000 0.720 126 K HN 0.427 nan 8.250 nan 0.000 0.453 127 S N -1.026 114.663 115.700 -0.019 0.000 2.527 127 S HA 0.041 4.511 4.470 -0.000 0.000 0.222 127 S C 1.407 175.999 174.600 -0.014 0.000 0.985 127 S CA 0.819 59.008 58.200 -0.018 0.000 0.921 127 S CB 0.352 63.536 63.200 -0.028 0.000 0.772 127 S HN 0.470 nan 8.310 nan 0.000 0.529 128 G N -0.586 108.208 108.800 -0.010 0.000 2.179 128 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 128 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 128 G C 0.144 175.041 174.900 -0.005 0.000 0.990 128 G CA 0.114 45.214 45.100 -0.001 0.000 0.646 128 G HN 0.703 nan 8.290 nan 0.000 0.517 129 T N 0.303 114.841 114.554 -0.027 0.000 2.900 129 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 129 T C -0.311 174.336 174.700 -0.090 0.000 1.044 129 T CA 0.414 62.489 62.100 -0.042 0.000 0.995 129 T CB 1.959 70.802 68.868 -0.041 0.000 1.072 129 T HN 1.441 nan 8.240 nan 0.000 0.473 130 A N 1.822 124.572 122.820 -0.118 0.000 2.330 130 A HA 0.748 5.067 4.320 -0.000 0.000 0.313 130 A C -0.260 177.198 177.584 -0.210 0.000 1.124 130 A CA -0.644 51.244 52.037 -0.248 0.000 0.774 130 A CB 0.993 19.737 19.000 -0.427 0.000 1.198 130 A HN 0.647 nan 8.150 nan 0.000 0.465 131 S N 1.168 116.745 115.700 -0.206 0.000 2.456 131 S HA 0.539 5.009 4.470 -0.000 0.000 0.316 131 S C -0.270 174.242 174.600 -0.146 0.000 1.089 131 S CA -0.454 57.656 58.200 -0.151 0.000 1.101 131 S CB 1.210 64.351 63.200 -0.098 0.000 0.995 131 S HN 0.595 nan 8.310 nan 0.000 0.468 132 V N 3.935 123.761 119.914 -0.147 0.000 2.483 132 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 132 V C -0.217 175.997 176.094 0.200 0.000 1.035 132 V CA -0.673 61.637 62.300 0.018 0.000 0.896 132 V CB 1.575 33.370 31.823 -0.046 0.000 0.986 132 V HN 0.621 nan 8.190 nan 0.000 0.447 133 V N 3.400 123.589 119.914 0.458 0.000 2.540 133 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 133 V C -0.350 176.162 176.094 0.697 0.000 1.035 133 V CA -0.494 62.136 62.300 0.549 0.000 0.873 133 V CB 1.905 33.935 31.823 0.346 0.000 0.992 133 V HN 1.034 nan 8.190 nan 0.000 0.428 134 c N 6.607 125.560 118.600 0.588 0.000 2.379 134 c HA 0.805 5.375 4.570 -0.000 0.000 0.323 134 c C -0.567 173.687 174.090 0.273 0.000 1.262 134 c CA -0.589 55.904 56.329 0.274 0.000 1.581 134 c CB 0.532 42.946 42.510 -0.161 0.000 2.221 134 c HN 0.835 nan 8.230 nan 0.000 0.497 135 L N 6.994 128.402 121.223 0.308 0.000 2.305 135 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 135 L C -1.239 175.796 176.870 0.276 0.000 1.013 135 L CA -0.135 54.903 54.840 0.330 0.000 0.819 135 L CB 1.232 43.565 42.059 0.458 0.000 1.227 135 L HN 0.545 nan 8.230 nan 0.000 0.417 136 L N 5.108 126.466 121.223 0.224 0.000 2.265 136 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 136 L C -0.242 176.871 176.870 0.405 0.000 1.033 136 L CA -0.015 54.943 54.840 0.196 0.000 0.814 136 L CB 0.815 42.852 42.059 -0.037 0.000 1.203 136 L HN 0.654 nan 8.230 nan 0.000 0.423 137 N N 2.598 121.526 118.700 0.379 0.000 2.424 137 N HA 0.361 5.100 4.740 -0.000 0.000 0.271 137 N C -0.730 174.962 175.510 0.304 0.000 0.985 137 N CA -0.339 52.913 53.050 0.337 0.000 0.921 137 N CB 0.488 39.180 38.487 0.342 0.000 1.149 137 N HN 0.458 nan 8.380 nan 0.000 0.492 138 N N 1.575 120.392 118.700 0.194 0.000 2.648 138 N HA -0.204 4.536 4.740 -0.000 0.000 0.265 138 N C -1.583 174.015 175.510 0.146 0.000 1.100 138 N CA 1.104 54.205 53.050 0.086 0.000 0.715 138 N CB -1.423 37.114 38.487 0.083 0.000 0.881 138 N HN 0.490 nan 8.380 nan 0.000 0.548 139 F N -1.719 118.278 119.950 0.078 0.000 2.618 139 F HA 0.864 5.390 4.527 -0.001 0.000 0.332 139 F C -0.403 175.547 175.800 0.251 0.000 1.061 139 F CA -1.383 56.631 58.000 0.023 0.000 0.974 139 F CB 1.488 40.292 39.000 -0.326 0.000 1.310 139 F HN 0.041 nan 8.300 nan 0.000 0.491 140 Y N 1.691 122.228 120.300 0.396 0.000 2.474 140 Y HA 0.461 5.011 4.550 -0.000 0.000 0.326 140 Y C -2.943 173.263 175.900 0.509 0.000 1.160 140 Y CA -2.031 56.323 58.100 0.424 0.000 1.056 140 Y CB 2.418 41.000 38.460 0.204 0.000 1.330 140 Y HN 0.513 nan 8.280 nan 0.000 0.447 141 P HA 0.188 nan 4.420 nan 0.000 0.289 141 P C 0.030 177.283 177.300 -0.078 0.000 1.299 141 P CA -0.101 62.504 63.100 -0.825 0.000 0.766 141 P CB 1.116 32.470 31.700 -0.577 0.000 1.226 142 R N -0.451 119.860 120.500 -0.315 0.000 2.193 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.213 142 R C 0.807 177.108 176.300 0.002 0.000 1.055 142 R CA 0.525 56.382 56.100 -0.405 0.000 0.995 142 R CB 0.012 29.627 30.300 -1.141 0.000 0.893 142 R HN 0.481 nan 8.270 nan 0.000 0.459 143 E N 0.793 120.955 120.200 -0.064 0.000 2.417 143 E HA 0.163 4.513 4.350 -0.000 0.000 0.261 143 E C -1.363 175.234 176.600 -0.005 0.000 1.000 143 E CA 0.232 56.596 56.400 -0.060 0.000 0.919 143 E CB 1.040 30.672 29.700 -0.113 0.000 0.955 143 E HN 0.365 nan 8.360 nan 0.000 0.455 144 A N 4.583 127.387 122.820 -0.027 0.000 2.589 144 A HA 0.458 4.778 4.320 -0.000 0.000 0.296 144 A C -1.211 176.320 177.584 -0.089 0.000 1.062 144 A CA -0.768 51.221 52.037 -0.078 0.000 0.686 144 A CB 1.601 20.436 19.000 -0.276 0.000 1.282 144 A HN 0.502 nan 8.150 nan 0.000 0.404 145 K N 1.479 121.819 120.400 -0.100 0.000 2.376 145 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 145 K C -1.751 174.783 176.600 -0.110 0.000 0.939 145 K CA -0.413 55.825 56.287 -0.081 0.000 0.809 145 K CB 1.828 34.288 32.500 -0.067 0.000 1.121 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 4.925 124.778 119.914 -0.102 0.000 2.409 146 V HA 0.297 4.417 4.120 -0.000 0.000 0.291 146 V C -0.790 175.223 176.094 -0.135 0.000 1.020 146 V CA -0.661 61.539 62.300 -0.166 0.000 0.848 146 V CB 1.602 33.324 31.823 -0.168 0.000 0.990 146 V HN 0.797 nan 8.190 nan 0.000 0.430 147 Q N 3.698 123.396 119.800 -0.171 0.000 2.331 147 Q HA 0.419 4.759 4.340 -0.000 0.000 0.267 147 Q C -1.443 174.496 176.000 -0.102 0.000 1.006 147 Q CA -0.432 55.328 55.803 -0.072 0.000 0.818 147 Q CB 2.532 31.245 28.738 -0.042 0.000 1.276 147 Q HN 0.694 nan 8.270 nan 0.000 0.450 148 W N 2.175 123.474 121.300 -0.002 0.000 2.376 148 W HA 0.394 5.055 4.660 0.001 0.000 0.322 148 W C 0.043 176.544 176.519 -0.031 0.000 1.160 148 W CA -0.306 57.041 57.345 0.004 0.000 1.218 148 W CB 1.193 30.671 29.460 0.030 0.000 1.205 148 W HN 0.260 nan 8.180 nan 0.000 0.559 149 K N 1.892 122.426 120.400 0.224 0.000 2.371 149 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 149 K C -1.483 175.100 176.600 -0.027 0.000 0.934 149 K CA -1.058 55.263 56.287 0.057 0.000 0.798 149 K CB 2.581 35.074 32.500 -0.011 0.000 1.204 149 K HN 0.127 nan 8.250 nan 0.000 0.427 150 V N 2.717 122.531 119.914 -0.168 0.000 2.525 150 V HA 0.110 4.230 4.120 -0.000 0.000 0.299 150 V C -0.828 175.054 176.094 -0.353 0.000 1.034 150 V CA -0.745 61.306 62.300 -0.416 0.000 0.863 150 V CB 1.582 33.108 31.823 -0.495 0.000 0.999 150 V HN 0.875 nan 8.190 nan 0.000 0.423 151 D N 4.202 124.397 120.400 -0.342 0.000 2.692 151 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 151 D C 0.966 177.195 176.300 -0.118 0.000 1.172 151 D CA 1.494 55.393 54.000 -0.169 0.000 0.636 151 D CB -0.910 39.859 40.800 -0.052 0.000 1.028 151 D HN 0.890 nan 8.370 nan 0.000 0.419 152 N N -2.414 116.214 118.700 -0.120 0.000 2.936 152 N HA -0.241 4.499 4.740 -0.000 0.000 0.236 152 N C -0.262 175.210 175.510 -0.063 0.000 0.930 152 N CA 1.446 54.449 53.050 -0.078 0.000 0.966 152 N CB -0.869 37.583 38.487 -0.059 0.000 1.090 152 N HN 0.614 nan 8.380 nan 0.000 0.592 153 A N 0.580 123.353 122.820 -0.078 0.000 2.274 153 A HA 0.529 4.849 4.320 -0.000 0.000 0.309 153 A C 0.238 177.797 177.584 -0.042 0.000 1.226 153 A CA -0.497 51.505 52.037 -0.058 0.000 0.853 153 A CB 0.508 19.463 19.000 -0.075 0.000 1.146 153 A HN 0.200 nan 8.150 nan 0.000 0.518 154 L N 3.089 124.301 121.223 -0.018 0.000 2.513 154 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 154 L C 0.413 177.294 176.870 0.017 0.000 1.187 154 L CA 0.636 55.481 54.840 0.010 0.000 0.895 154 L CB 0.032 42.096 42.059 0.009 0.000 1.147 154 L HN 0.700 nan 8.230 nan 0.000 0.483 155 Q N 2.635 122.470 119.800 0.057 0.000 2.259 155 Q HA 0.509 4.849 4.340 -0.000 0.000 0.246 155 Q C -0.115 175.922 176.000 0.061 0.000 0.920 155 Q CA -0.302 55.531 55.803 0.050 0.000 0.895 155 Q CB 1.996 30.778 28.738 0.073 0.000 1.220 155 Q HN 0.714 nan 8.270 nan 0.000 0.439 156 S N -2.030 113.690 115.700 0.034 0.000 2.537 156 S HA 0.672 5.141 4.470 -0.000 0.000 0.270 156 S C 0.420 175.034 174.600 0.023 0.000 1.142 156 S CA -0.186 58.037 58.200 0.039 0.000 0.870 156 S CB 1.740 64.959 63.200 0.031 0.000 1.112 156 S HN 0.935 nan 8.310 nan 0.000 0.466 157 G N 1.938 110.755 108.800 0.028 0.000 2.179 157 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 157 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 157 G C 0.086 174.989 174.900 0.004 0.000 0.977 157 G CA 0.437 45.546 45.100 0.016 0.000 0.641 157 G HN 1.534 nan 8.290 nan 0.000 0.533 158 N N -0.020 118.674 118.700 -0.009 0.000 2.365 158 N HA 0.394 5.134 4.740 -0.000 0.000 0.257 158 N C 0.128 175.593 175.510 -0.076 0.000 1.287 158 N CA 0.544 53.569 53.050 -0.042 0.000 0.882 158 N CB 0.251 38.702 38.487 -0.060 0.000 1.250 158 N HN 0.864 nan 8.380 nan 0.000 0.507 159 S N -1.062 114.626 115.700 -0.021 0.000 2.632 159 S HA 0.660 5.130 4.470 -0.000 0.000 0.289 159 S C -0.861 173.775 174.600 0.060 0.000 1.115 159 S CA -0.736 57.465 58.200 0.002 0.000 0.889 159 S CB 2.432 65.692 63.200 0.099 0.000 1.116 159 S HN 0.129 nan 8.310 nan 0.000 0.486 160 Q N 0.220 120.071 119.800 0.085 0.000 2.421 160 Q HA 0.548 4.888 4.340 -0.000 0.000 0.280 160 Q C -1.351 174.724 176.000 0.125 0.000 1.085 160 Q CA -0.757 55.098 55.803 0.087 0.000 0.807 160 Q CB 2.673 31.445 28.738 0.057 0.000 1.405 160 Q HN 0.898 nan 8.270 nan 0.000 0.419 161 E N -0.364 119.903 120.200 0.112 0.000 2.416 161 E HA 0.767 5.117 4.350 -0.000 0.000 0.273 161 E C -1.266 175.394 176.600 0.101 0.000 0.935 161 E CA -0.872 55.603 56.400 0.125 0.000 0.784 161 E CB 2.112 31.892 29.700 0.133 0.000 1.301 161 E HN 0.524 nan 8.360 nan 0.000 0.454 162 S N 0.032 115.797 115.700 0.109 0.000 2.618 162 S HA 0.710 5.180 4.470 -0.000 0.000 0.277 162 S C -1.172 173.497 174.600 0.115 0.000 1.138 162 S CA -0.721 57.536 58.200 0.096 0.000 0.844 162 S CB 1.736 64.983 63.200 0.079 0.000 1.127 162 S HN 0.426 nan 8.310 nan 0.000 0.474 163 V N 1.983 121.962 119.914 0.107 0.000 2.789 163 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 163 V C 0.473 176.645 176.094 0.130 0.000 1.073 163 V CA -0.468 61.911 62.300 0.131 0.000 0.921 163 V CB 2.066 33.955 31.823 0.110 0.000 1.009 163 V HN 1.210 nan 8.190 nan 0.000 0.426 164 T N 0.695 115.332 114.554 0.138 0.000 2.788 164 T HA 0.417 4.767 4.350 -0.000 0.000 0.287 164 T C 0.015 174.816 174.700 0.168 0.000 1.007 164 T CA -0.647 61.522 62.100 0.115 0.000 1.005 164 T CB 0.894 69.805 68.868 0.071 0.000 1.012 164 T HN 0.571 nan 8.240 nan 0.000 0.530 165 E N 0.876 121.142 120.200 0.112 0.000 2.392 165 E HA 0.104 4.454 4.350 -0.000 0.000 0.256 165 E C 0.384 176.971 176.600 -0.022 0.000 1.145 165 E CA -0.239 56.228 56.400 0.111 0.000 0.929 165 E CB 0.411 30.154 29.700 0.072 0.000 0.998 165 E HN 0.624 nan 8.360 nan 0.000 0.442 166 Q N 0.965 120.672 119.800 -0.154 0.000 2.304 166 Q HA -0.078 4.262 4.340 -0.000 0.000 0.301 166 Q C -0.315 175.577 176.000 -0.180 0.000 1.063 166 Q CA 0.586 56.161 55.803 -0.381 0.000 0.947 166 Q CB 0.252 28.795 28.738 -0.326 0.000 1.201 166 Q HN 0.340 nan 8.270 nan 0.000 0.389 167 D N 0.078 120.369 120.400 -0.181 0.000 2.382 167 D HA -0.013 4.627 4.640 -0.000 0.000 0.245 167 D C 0.806 177.069 176.300 -0.062 0.000 1.120 167 D CA 0.160 54.104 54.000 -0.093 0.000 0.890 167 D CB 0.879 41.628 40.800 -0.085 0.000 1.201 167 D HN 0.478 nan 8.370 nan 0.000 0.433 168 S N 2.514 118.197 115.700 -0.028 0.000 2.481 168 S HA -0.079 4.390 4.470 -0.000 0.000 0.231 168 S C 1.183 175.781 174.600 -0.004 0.000 0.996 168 S CA 0.634 58.832 58.200 -0.004 0.000 0.942 168 S CB -0.038 63.170 63.200 0.013 0.000 0.768 168 S HN 0.506 nan 8.310 nan 0.000 0.520 169 K N 1.131 121.522 120.400 -0.016 0.000 2.225 169 K HA 0.091 4.410 4.320 -0.000 0.000 0.204 169 K C 1.052 177.635 176.600 -0.029 0.000 1.047 169 K CA 1.008 57.287 56.287 -0.014 0.000 0.970 169 K CB -0.060 32.435 32.500 -0.008 0.000 0.939 169 K HN 0.497 nan 8.250 nan 0.000 0.472 170 D N -0.569 119.806 120.400 -0.041 0.000 2.398 170 D HA 0.078 4.718 4.640 -0.000 0.000 0.210 170 D C -0.095 176.152 176.300 -0.090 0.000 1.094 170 D CA -0.006 53.962 54.000 -0.052 0.000 0.839 170 D CB 0.608 41.389 40.800 -0.031 0.000 0.963 170 D HN -0.054 nan 8.370 nan 0.000 0.506 171 S N -1.145 114.489 115.700 -0.110 0.000 3.261 171 S HA -0.202 4.267 4.470 -0.000 0.000 0.287 171 S C 0.674 175.144 174.600 -0.216 0.000 1.281 171 S CA 1.197 59.297 58.200 -0.166 0.000 1.053 171 S CB -2.678 60.411 63.200 -0.185 0.000 1.251 171 S HN 0.839 nan 8.310 nan 0.000 0.659 172 T N -0.866 113.578 114.554 -0.183 0.000 2.847 172 T HA 0.685 5.034 4.350 -0.000 0.000 0.279 172 T C -0.090 174.350 174.700 -0.433 0.000 0.984 172 T CA -0.555 61.435 62.100 -0.183 0.000 0.988 172 T CB 0.740 69.562 68.868 -0.076 0.000 1.040 172 T HN 0.180 nan 8.240 nan 0.000 0.528 173 Y N -0.443 119.628 120.300 -0.381 0.000 2.496 173 Y HA 0.625 5.175 4.550 -0.000 0.000 0.331 173 Y C 0.760 176.243 175.900 -0.696 0.000 1.140 173 Y CA -0.814 56.962 58.100 -0.539 0.000 1.166 173 Y CB 2.054 40.068 38.460 -0.745 0.000 1.249 173 Y HN 0.732 nan 8.280 nan 0.000 0.479 174 S N 1.542 117.162 115.700 -0.133 0.000 2.599 174 S HA 0.712 5.181 4.470 -0.000 0.000 0.294 174 S C -1.657 173.094 174.600 0.252 0.000 1.094 174 S CA -0.812 57.442 58.200 0.091 0.000 0.931 174 S CB 1.878 65.150 63.200 0.120 0.000 1.093 174 S HN 0.562 nan 8.310 nan 0.000 0.488 175 L N 1.282 122.761 121.223 0.427 0.000 2.401 175 L HA 0.764 5.104 4.340 -0.000 0.000 0.266 175 L C -0.840 176.174 176.870 0.241 0.000 0.991 175 L CA -0.148 54.889 54.840 0.329 0.000 0.818 175 L CB 2.117 44.416 42.059 0.399 0.000 1.321 175 L HN 0.654 nan 8.230 nan 0.000 0.413 176 S N 2.105 117.920 115.700 0.192 0.000 2.473 176 S HA 0.666 5.136 4.470 -0.000 0.000 0.307 176 S C -1.004 173.716 174.600 0.200 0.000 1.094 176 S CA -0.378 57.936 58.200 0.190 0.000 1.070 176 S CB 1.537 64.826 63.200 0.148 0.000 1.019 176 S HN 0.663 nan 8.310 nan 0.000 0.480 177 S N 2.898 118.754 115.700 0.261 0.000 2.500 177 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 177 S C -0.997 173.882 174.600 0.465 0.000 1.092 177 S CA -0.372 58.035 58.200 0.346 0.000 1.030 177 S CB 1.419 64.845 63.200 0.377 0.000 1.031 177 S HN 0.689 nan 8.310 nan 0.000 0.483 178 T N 4.389 119.134 114.554 0.319 0.000 2.848 178 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 178 T C -1.088 173.581 174.700 -0.052 0.000 0.995 178 T CA -0.405 61.799 62.100 0.174 0.000 0.970 178 T CB 1.168 70.080 68.868 0.075 0.000 0.976 178 T HN 0.562 nan 8.240 nan 0.000 0.441 179 L N 3.670 124.648 121.223 -0.410 0.000 2.282 179 L HA 0.637 4.977 4.340 -0.000 0.000 0.288 179 L C -0.335 176.317 176.870 -0.362 0.000 1.033 179 L CA 0.214 54.628 54.840 -0.709 0.000 0.807 179 L CB 1.196 42.285 42.059 -1.617 0.000 1.209 179 L HN 0.577 nan 8.230 nan 0.000 0.423 180 T N 6.630 121.052 114.554 -0.220 0.000 2.770 180 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 180 T C -0.404 174.243 174.700 -0.088 0.000 0.988 180 T CA -0.301 61.719 62.100 -0.133 0.000 0.957 180 T CB 0.719 69.538 68.868 -0.082 0.000 0.930 180 T HN 0.453 nan 8.240 nan 0.000 0.443 181 L N 1.881 123.070 121.223 -0.056 0.000 2.327 181 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 181 L C 0.620 177.505 176.870 0.024 0.000 1.024 181 L CA -1.278 53.570 54.840 0.015 0.000 0.825 181 L CB 2.151 44.272 42.059 0.103 0.000 1.386 181 L HN 0.665 nan 8.230 nan 0.000 0.417 182 S N -0.426 115.305 115.700 0.052 0.000 2.593 182 S HA 0.103 4.572 4.470 -0.000 0.000 0.269 182 S C 0.877 175.534 174.600 0.096 0.000 1.334 182 S CA -0.418 57.813 58.200 0.052 0.000 1.015 182 S CB 1.242 64.473 63.200 0.052 0.000 0.912 182 S HN 0.780 nan 8.310 nan 0.000 0.541 183 K N 1.288 121.731 120.400 0.073 0.000 2.089 183 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 183 K C 2.110 178.804 176.600 0.157 0.000 1.048 183 K CA 1.646 58.000 56.287 0.111 0.000 0.926 183 K CB -0.899 31.640 32.500 0.065 0.000 0.714 183 K HN 0.804 nan 8.250 nan 0.000 0.448 184 A N 1.242 124.127 122.820 0.108 0.000 1.930 184 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 184 A C 1.658 179.311 177.584 0.115 0.000 1.175 184 A CA 1.845 53.937 52.037 0.091 0.000 0.627 184 A CB -0.450 18.583 19.000 0.056 0.000 0.815 184 A HN 0.400 nan 8.150 nan 0.000 0.443 185 D N -1.635 118.856 120.400 0.151 0.000 2.117 185 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 185 D C 1.658 178.158 176.300 0.334 0.000 0.987 185 D CA 1.450 55.582 54.000 0.220 0.000 0.829 185 D CB -0.445 40.483 40.800 0.213 0.000 0.961 185 D HN 0.580 nan 8.370 nan 0.000 0.460 186 Y N 2.051 122.463 120.300 0.187 0.000 2.181 186 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 186 Y C 1.912 177.952 175.900 0.233 0.000 1.146 186 Y CA 1.491 59.724 58.100 0.221 0.000 1.164 186 Y CB 0.025 38.519 38.460 0.056 0.000 0.982 186 Y HN -0.085 nan 8.280 nan 0.000 0.515 187 E N 0.284 120.544 120.200 0.099 0.000 2.268 187 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 187 E C 1.856 178.420 176.600 -0.059 0.000 0.995 187 E CA 1.114 57.506 56.400 -0.014 0.000 0.836 187 E CB -0.150 29.592 29.700 0.071 0.000 0.763 187 E HN 0.588 nan 8.360 nan 0.000 0.491 188 K N -0.046 120.315 120.400 -0.065 0.000 2.243 188 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 188 K C 0.556 176.948 176.600 -0.347 0.000 1.051 188 K CA 0.385 56.553 56.287 -0.198 0.000 0.970 188 K CB 0.118 32.449 32.500 -0.282 0.000 0.755 188 K HN 0.172 nan 8.250 nan 0.000 0.465 189 H N -0.845 118.200 119.070 -0.040 0.000 2.517 189 H HA 0.130 4.686 4.556 -0.001 0.000 0.346 189 H C 0.835 176.101 175.328 -0.104 0.000 1.222 189 H CA -0.291 55.695 56.048 -0.103 0.000 1.314 189 H CB 1.607 31.265 29.762 -0.173 0.000 1.609 189 H HN -0.250 nan 8.280 nan 0.000 0.571 190 K N -0.009 120.364 120.400 -0.045 0.000 2.380 190 K HA 0.235 4.554 4.320 -0.000 0.000 0.200 190 K C -0.799 175.748 176.600 -0.089 0.000 1.201 190 K CA 0.385 56.654 56.287 -0.029 0.000 0.916 190 K CB 0.690 33.168 32.500 -0.037 0.000 1.187 190 K HN 0.331 nan 8.250 nan 0.000 0.498 191 V N 2.570 122.304 119.914 -0.300 0.000 2.384 191 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 191 V C -1.285 174.440 176.094 -0.614 0.000 1.020 191 V CA -0.767 61.351 62.300 -0.303 0.000 0.850 191 V CB 1.034 32.742 31.823 -0.191 0.000 0.987 191 V HN 0.072 nan 8.190 nan 0.000 0.436 192 Y N 2.811 122.855 120.300 -0.427 0.000 2.331 192 Y HA 0.763 5.312 4.550 -0.000 0.000 0.334 192 Y C 0.292 176.061 175.900 -0.218 0.000 0.960 192 Y CA -0.474 57.415 58.100 -0.352 0.000 1.130 192 Y CB 2.155 40.191 38.460 -0.706 0.000 1.164 192 Y HN 0.737 nan 8.280 nan 0.000 0.458 193 A N 2.024 124.899 122.820 0.092 0.000 2.414 193 A HA 0.650 4.970 4.320 -0.000 0.000 0.306 193 A C -1.516 176.054 177.584 -0.024 0.000 1.054 193 A CA -0.712 51.338 52.037 0.022 0.000 0.724 193 A CB 1.082 20.055 19.000 -0.046 0.000 1.267 193 A HN 0.839 nan 8.150 nan 0.000 0.418 194 c N 2.291 120.753 118.600 -0.230 0.000 2.281 194 c HA 0.680 5.250 4.570 -0.000 0.000 0.323 194 c C -0.157 173.735 174.090 -0.329 0.000 1.270 194 c CA -0.340 55.654 56.329 -0.558 0.000 1.559 194 c CB -0.339 41.770 42.510 -0.668 0.000 2.239 194 c HN 0.883 nan 8.230 nan 0.000 0.488 195 E N 4.721 124.748 120.200 -0.287 0.000 2.133 195 E HA 0.579 4.929 4.350 -0.000 0.000 0.274 195 E C -1.390 175.095 176.600 -0.191 0.000 0.930 195 E CA -0.320 55.965 56.400 -0.191 0.000 0.770 195 E CB 1.503 31.127 29.700 -0.127 0.000 1.104 195 E HN 0.625 nan 8.360 nan 0.000 0.403 196 V N 4.159 123.972 119.914 -0.168 0.000 2.409 196 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 196 V C -0.207 175.817 176.094 -0.117 0.000 1.020 196 V CA -0.607 61.594 62.300 -0.166 0.000 0.848 196 V CB 1.871 33.577 31.823 -0.195 0.000 0.990 196 V HN 0.708 nan 8.190 nan 0.000 0.430 197 T N 5.033 119.526 114.554 -0.102 0.000 2.770 197 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 197 T C -0.795 173.885 174.700 -0.034 0.000 0.988 197 T CA -0.264 61.797 62.100 -0.066 0.000 0.957 197 T CB 0.335 69.161 68.868 -0.070 0.000 0.930 197 T HN 0.761 nan 8.240 nan 0.000 0.443 198 H N 1.894 120.888 119.070 -0.127 0.000 3.046 198 H HA 0.186 4.741 4.556 -0.000 0.000 0.363 198 H C 0.542 175.833 175.328 -0.061 0.000 1.203 198 H CA -0.453 55.521 56.048 -0.123 0.000 1.169 198 H CB 2.000 31.659 29.762 -0.172 0.000 1.851 198 H HN 0.668 nan 8.280 nan 0.000 0.546 199 Q N 2.440 121.885 119.800 -0.591 0.000 2.248 199 Q HA -0.094 4.246 4.340 -0.000 0.000 0.208 199 Q C 1.294 177.259 176.000 -0.059 0.000 0.984 199 Q CA 1.997 57.626 55.803 -0.289 0.000 0.875 199 Q CB -0.191 28.351 28.738 -0.326 0.000 0.910 199 Q HN 0.810 nan 8.270 nan 0.000 0.433 200 G N -0.050 108.849 108.800 0.165 0.000 2.848 200 G HA2 0.127 4.087 3.960 -0.000 0.000 0.208 200 G HA3 0.127 4.087 3.960 -0.000 0.000 0.208 200 G C 0.150 175.137 174.900 0.144 0.000 1.152 200 G CA -0.164 45.085 45.100 0.249 0.000 0.789 200 G HN 0.173 nan 8.290 nan 0.000 0.531 201 L N 1.081 122.366 121.223 0.103 0.000 2.313 201 L HA 0.234 4.574 4.340 -0.000 0.000 0.283 201 L C 1.518 178.397 176.870 0.014 0.000 1.013 201 L CA -0.637 54.229 54.840 0.043 0.000 0.816 201 L CB 2.138 44.212 42.059 0.025 0.000 1.236 201 L HN 0.145 nan 8.230 nan 0.000 0.419 202 S N 0.326 116.029 115.700 0.006 0.000 2.423 202 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 202 S C 0.709 175.301 174.600 -0.013 0.000 1.014 202 S CA 0.520 58.718 58.200 -0.004 0.000 0.965 202 S CB -0.188 63.010 63.200 -0.003 0.000 0.785 202 S HN 0.703 nan 8.310 nan 0.000 0.495 203 S N 0.205 115.894 115.700 -0.018 0.000 2.638 203 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 203 S C -3.503 171.077 174.600 -0.034 0.000 1.157 203 S CA -1.755 56.430 58.200 -0.026 0.000 0.826 203 S CB 0.701 63.885 63.200 -0.027 0.000 1.139 203 S HN 0.015 nan 8.310 nan 0.000 0.474 204 P HA 0.349 nan 4.420 nan 0.000 0.268 204 P C -1.043 176.218 177.300 -0.065 0.000 1.205 204 P CA -0.376 62.690 63.100 -0.057 0.000 0.771 204 P CB 0.391 32.054 31.700 -0.061 0.000 0.858 205 V N 3.519 123.384 119.914 -0.081 0.000 2.472 205 V HA 0.363 4.482 4.120 -0.000 0.000 0.290 205 V C 0.359 176.386 176.094 -0.112 0.000 1.037 205 V CA 0.034 62.279 62.300 -0.093 0.000 0.908 205 V CB 1.666 33.426 31.823 -0.104 0.000 0.985 205 V HN 0.531 nan 8.190 nan 0.000 0.454 206 T N 5.357 119.849 114.554 -0.103 0.000 2.812 206 T HA 0.484 4.833 4.350 -0.000 0.000 0.282 206 T C -0.510 174.128 174.700 -0.103 0.000 0.990 206 T CA -0.789 61.246 62.100 -0.108 0.000 0.960 206 T CB 1.169 69.986 68.868 -0.085 0.000 0.948 206 T HN 0.415 nan 8.240 nan 0.000 0.438 207 K N 2.216 122.548 120.400 -0.113 0.000 2.203 207 K HA 0.812 5.132 4.320 -0.000 0.000 0.251 207 K C -0.266 176.321 176.600 -0.023 0.000 0.944 207 K CA -0.731 55.508 56.287 -0.080 0.000 0.829 207 K CB 1.979 34.414 32.500 -0.108 0.000 1.125 207 K HN 0.809 nan 8.250 nan 0.000 0.430 208 S N 0.608 116.329 115.700 0.036 0.000 2.596 208 S HA 0.812 5.282 4.470 -0.000 0.000 0.270 208 S C -0.979 173.723 174.600 0.170 0.000 1.155 208 S CA -0.978 57.255 58.200 0.055 0.000 0.827 208 S CB 1.051 64.238 63.200 -0.021 0.000 1.130 208 S HN 0.478 nan 8.310 nan 0.000 0.467 209 F N -0.845 119.193 119.950 0.147 0.000 2.626 209 F HA 0.757 5.283 4.527 -0.001 0.000 0.311 209 F C -1.239 174.675 175.800 0.190 0.000 1.088 209 F CA -1.111 56.974 58.000 0.143 0.000 0.949 209 F CB 1.060 40.146 39.000 0.144 0.000 1.322 209 F HN 0.496 nan 8.300 nan 0.000 0.461 210 N N 1.835 120.721 118.700 0.311 0.000 2.424 210 N HA 0.248 4.988 4.740 -0.000 0.000 0.271 210 N C -0.855 174.897 175.510 0.404 0.000 0.985 210 N CA -0.658 52.530 53.050 0.230 0.000 0.921 210 N CB 2.084 40.651 38.487 0.133 0.000 1.149 210 N HN 0.719 nan 8.380 nan 0.000 0.492 211 R N 0.915 121.639 120.500 0.375 0.000 2.538 211 R HA 0.120 4.460 4.340 -0.000 0.000 0.282 211 R C 0.894 177.316 176.300 0.203 0.000 1.009 211 R CA 1.277 57.585 56.100 0.346 0.000 1.063 211 R CB -0.139 30.217 30.300 0.094 0.000 0.945 211 R HN 0.858 nan 8.270 nan 0.000 0.414 212 G N 2.609 111.523 108.800 0.189 0.000 2.179 212 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 212 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 212 G C -0.238 174.723 174.900 0.103 0.000 0.977 212 G CA 0.444 45.616 45.100 0.119 0.000 0.641 212 G HN 0.623 nan 8.290 nan 0.000 0.533 213 E N 0.000 120.278 120.200 0.129 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.462 56.400 0.104 0.000 0.976 213 E CB 0.000 29.762 29.700 0.103 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440