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_L 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 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 2.966 123.543 120.570 0.011 0.000 2.517 2 I HA 0.073 4.243 4.170 0.000 0.000 0.285 2 I C 0.579 176.702 176.117 0.009 0.000 1.106 2 I CA 0.275 61.585 61.300 0.016 0.000 1.402 2 I CB 0.557 38.568 38.000 0.018 0.000 1.399 2 I HN 0.198 nan 8.210 nan 0.000 0.535 3 Q N 6.798 126.611 119.800 0.021 0.000 2.243 3 Q HA 0.514 4.854 4.340 0.000 0.000 0.252 3 Q C -0.811 175.205 176.000 0.027 0.000 0.909 3 Q CA -0.621 55.199 55.803 0.027 0.000 0.922 3 Q CB 1.907 30.666 28.738 0.035 0.000 1.215 3 Q HN 0.464 nan 8.270 nan 0.000 0.427 4 M N 2.061 121.678 119.600 0.029 0.000 2.190 4 M HA 0.348 4.828 4.480 0.000 0.000 0.312 4 M C -0.861 175.475 176.300 0.060 0.000 0.990 4 M CA -0.370 54.946 55.300 0.027 0.000 0.927 4 M CB 1.535 34.125 32.600 -0.016 0.000 1.571 4 M HN 0.456 nan 8.290 nan 0.000 0.427 5 T N 3.382 117.980 114.554 0.072 0.000 2.770 5 T HA 0.467 4.817 4.350 0.000 0.000 0.283 5 T C 0.025 174.790 174.700 0.109 0.000 0.988 5 T CA -0.503 61.648 62.100 0.085 0.000 0.957 5 T CB 1.527 70.440 68.868 0.076 0.000 0.930 5 T HN 0.510 nan 8.240 nan 0.000 0.443 6 Q N 1.417 121.288 119.800 0.118 0.000 2.227 6 Q HA 0.678 5.018 4.340 0.000 0.000 0.245 6 Q C -0.530 175.548 176.000 0.130 0.000 0.926 6 Q CA -0.540 55.355 55.803 0.154 0.000 0.895 6 Q CB 1.368 30.207 28.738 0.168 0.000 1.230 6 Q HN 0.523 nan 8.270 nan 0.000 0.450 7 S N 1.858 117.644 115.700 0.144 0.000 2.614 7 S HA 0.466 4.936 4.470 0.000 0.000 0.275 7 S C -2.557 172.100 174.600 0.094 0.000 1.161 7 S CA -1.012 57.251 58.200 0.104 0.000 0.969 7 S CB 1.417 64.671 63.200 0.091 0.000 1.059 7 S HN 0.428 nan 8.310 nan 0.000 0.482 8 P HA 0.420 nan 4.420 nan 0.000 0.293 8 P C 0.494 177.837 177.300 0.072 0.000 1.304 8 P CA -0.439 62.699 63.100 0.064 0.000 0.767 8 P CB 0.795 32.524 31.700 0.049 0.000 1.247 9 S N -1.648 114.088 115.700 0.060 0.000 2.414 9 S HA 0.044 4.514 4.470 0.000 0.000 0.227 9 S C 0.961 175.596 174.600 0.058 0.000 1.022 9 S CA 0.836 59.070 58.200 0.056 0.000 0.958 9 S CB -0.264 62.965 63.200 0.048 0.000 0.797 9 S HN 0.678 nan 8.310 nan 0.000 0.493 10 S N -0.325 115.410 115.700 0.059 0.000 2.556 10 S HA 0.703 5.173 4.470 0.000 0.000 0.271 10 S C -1.667 172.970 174.600 0.063 0.000 1.135 10 S CA -0.924 57.316 58.200 0.067 0.000 0.858 10 S CB 1.262 64.496 63.200 0.057 0.000 1.114 10 S HN 0.335 nan 8.310 nan 0.000 0.468 11 L N 0.231 121.498 121.223 0.073 0.000 2.540 11 L HA 0.886 5.226 4.340 0.000 0.000 0.256 11 L C -0.941 175.972 176.870 0.071 0.000 1.001 11 L CA -0.619 54.258 54.840 0.062 0.000 0.843 11 L CB 1.712 43.800 42.059 0.049 0.000 1.436 11 L HN 0.434 nan 8.230 nan 0.000 0.410 12 S N 0.682 116.422 115.700 0.066 0.000 2.454 12 S HA 0.974 5.444 4.470 0.000 0.000 0.306 12 S C -0.422 174.211 174.600 0.055 0.000 1.100 12 S CA -0.066 58.182 58.200 0.080 0.000 1.087 12 S CB 1.534 64.806 63.200 0.119 0.000 1.019 12 S HN 1.094 nan 8.310 nan 0.000 0.480 13 A N 2.140 124.987 122.820 0.044 0.000 2.606 13 A HA 0.830 5.150 4.320 0.000 0.000 0.293 13 A C -0.498 177.088 177.584 0.004 0.000 1.082 13 A CA -0.661 51.388 52.037 0.019 0.000 0.685 13 A CB 1.466 20.471 19.000 0.009 0.000 1.284 13 A HN 0.591 nan 8.150 nan 0.000 0.408 14 S N -0.551 115.142 115.700 -0.011 0.000 2.690 14 S HA 0.559 5.029 4.470 0.000 0.000 0.291 14 S C 0.064 174.651 174.600 -0.022 0.000 1.138 14 S CA -0.484 57.702 58.200 -0.024 0.000 1.013 14 S CB 1.432 64.615 63.200 -0.030 0.000 1.053 14 S HN 0.765 nan 8.310 nan 0.000 0.539 15 V N 2.129 122.029 119.914 -0.023 0.000 2.599 15 V HA 0.370 4.490 4.120 0.000 0.000 0.300 15 V C 1.457 177.534 176.094 -0.029 0.000 1.034 15 V CA 1.485 63.773 62.300 -0.020 0.000 1.115 15 V CB -0.050 31.763 31.823 -0.016 0.000 0.934 15 V HN 1.272 nan 8.190 nan 0.000 0.485 16 G N 3.800 112.578 108.800 -0.037 0.000 2.194 16 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 16 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 16 G C -0.064 174.805 174.900 -0.051 0.000 0.987 16 G CA 0.007 45.080 45.100 -0.044 0.000 0.635 16 G HN 0.675 nan 8.290 nan 0.000 0.520 17 D N 0.403 120.774 120.400 -0.049 0.000 2.382 17 D HA 0.406 5.046 4.640 0.000 0.000 0.245 17 D C 0.900 177.156 176.300 -0.074 0.000 1.120 17 D CA -0.163 53.806 54.000 -0.052 0.000 0.890 17 D CB 0.704 41.480 40.800 -0.040 0.000 1.201 17 D HN 0.483 nan 8.370 nan 0.000 0.433 18 R N 1.659 122.114 120.500 -0.075 0.000 2.316 18 R HA 0.345 4.685 4.340 0.000 0.000 0.314 18 R C -1.274 174.971 176.300 -0.093 0.000 1.069 18 R CA -0.257 55.787 56.100 -0.094 0.000 0.959 18 R CB 0.305 30.556 30.300 -0.082 0.000 0.987 18 R HN 0.146 nan 8.270 nan 0.000 0.446 19 V N 4.310 124.150 119.914 -0.123 0.000 2.540 19 V HA 0.390 4.510 4.120 0.000 0.000 0.302 19 V C -0.342 175.660 176.094 -0.154 0.000 1.035 19 V CA -0.649 61.580 62.300 -0.120 0.000 0.873 19 V CB 2.122 33.871 31.823 -0.122 0.000 0.992 19 V HN 0.989 nan 8.190 nan 0.000 0.428 20 T N 2.902 117.381 114.554 -0.126 0.000 2.824 20 T HA 0.820 5.170 4.350 0.000 0.000 0.282 20 T C -0.855 173.774 174.700 -0.119 0.000 0.993 20 T CA -0.521 61.492 62.100 -0.145 0.000 0.967 20 T CB 1.404 70.208 68.868 -0.107 0.000 0.960 20 T HN 0.313 nan 8.240 nan 0.000 0.441 21 I N 3.223 123.690 120.570 -0.172 0.000 2.441 21 I HA 0.510 4.680 4.170 0.000 0.000 0.295 21 I C 0.658 176.784 176.117 0.015 0.000 0.994 21 I CA -0.756 60.500 61.300 -0.074 0.000 1.144 21 I CB 2.362 40.304 38.000 -0.096 0.000 1.314 21 I HN 0.931 nan 8.210 nan 0.000 0.445 22 T N 1.891 116.541 114.554 0.160 0.000 2.918 22 T HA 0.600 4.950 4.350 0.000 0.000 0.286 22 T C -0.781 174.153 174.700 0.389 0.000 1.026 22 T CA -0.739 61.519 62.100 0.263 0.000 1.031 22 T CB 1.709 70.670 68.868 0.155 0.000 1.046 22 T HN 0.679 nan 8.240 nan 0.000 0.479 23 c N 3.115 121.984 118.600 0.448 0.000 2.482 23 c HA 0.809 5.379 4.570 0.000 0.000 0.317 23 c C -0.419 173.848 174.090 0.295 0.000 1.197 23 c CA -0.715 55.811 56.329 0.327 0.000 1.432 23 c CB 0.598 43.227 42.510 0.199 0.000 2.062 23 c HN 1.198 nan 8.230 nan 0.000 0.471 24 R N 4.495 125.113 120.500 0.197 0.000 2.409 24 R HA 0.713 5.053 4.340 0.000 0.000 0.313 24 R C -0.470 175.912 176.300 0.138 0.000 0.953 24 R CA -0.136 56.071 56.100 0.177 0.000 0.849 24 R CB 1.325 31.697 30.300 0.119 0.000 1.171 24 R HN 0.912 nan 8.270 nan 0.000 0.458 25 A N 2.461 125.381 122.820 0.167 0.000 2.327 25 A HA 0.236 4.556 4.320 0.000 0.000 0.283 25 A C 1.046 178.680 177.584 0.082 0.000 1.127 25 A CA -0.169 51.931 52.037 0.105 0.000 0.810 25 A CB 0.946 20.020 19.000 0.123 0.000 1.066 25 A HN 0.996 nan 8.150 nan 0.000 0.492 26 S N 0.992 116.727 115.700 0.058 0.000 2.469 26 S HA -0.033 4.437 4.470 0.000 0.000 0.238 26 S C 0.572 175.201 174.600 0.048 0.000 0.998 26 S CA 1.134 59.363 58.200 0.048 0.000 0.957 26 S CB -0.546 62.678 63.200 0.040 0.000 0.764 26 S HN 0.914 nan 8.310 nan 0.000 0.514 27 Q N -0.761 119.072 119.800 0.055 0.000 2.534 27 Q HA 0.469 4.809 4.340 0.000 0.000 0.290 27 Q C -2.071 173.963 176.000 0.056 0.000 0.991 27 Q CA -1.174 54.661 55.803 0.053 0.000 0.783 27 Q CB 0.413 29.185 28.738 0.056 0.000 1.470 27 Q HN -0.101 nan 8.270 nan 0.000 0.406 28 D N 1.445 121.867 120.400 0.036 0.000 2.487 28 D HA 0.095 4.735 4.640 0.000 0.000 0.243 28 D C 0.348 176.593 176.300 -0.091 0.000 1.154 28 D CA 0.460 54.459 54.000 -0.002 0.000 0.876 28 D CB 1.368 42.156 40.800 -0.021 0.000 1.161 28 D HN 0.486 nan 8.370 nan 0.000 0.478 29 V N 0.288 120.125 119.914 -0.129 0.000 2.909 29 V HA 0.277 4.397 4.120 0.000 0.000 0.362 29 V C 0.839 176.614 176.094 -0.533 0.000 1.356 29 V CA -0.016 62.036 62.300 -0.414 0.000 1.195 29 V CB 0.073 31.815 31.823 -0.136 0.000 1.256 29 V HN 0.619 nan 8.190 nan 0.000 0.567 30 S N 2.278 117.716 115.700 -0.437 0.000 4.059 30 S HA -0.298 4.172 4.470 0.000 0.000 0.624 30 S C 1.145 175.788 174.600 0.071 0.000 2.019 30 S CA 2.773 60.837 58.200 -0.227 0.000 4.197 30 S CB -1.505 61.493 63.200 -0.336 0.000 0.215 30 S HN 1.951 nan 8.310 nan 0.000 0.609 31 T N -0.508 114.110 114.554 0.107 0.000 3.266 31 T HA 0.720 5.070 4.350 0.000 0.000 0.278 31 T C 0.025 174.810 174.700 0.142 0.000 1.010 31 T CA 0.599 62.850 62.100 0.251 0.000 0.909 31 T CB 0.639 69.641 68.868 0.223 0.000 1.122 31 T HN 1.230 nan 8.240 nan 0.000 0.536 32 A N 1.363 124.204 122.820 0.035 0.000 3.135 32 A HA 0.629 4.949 4.320 0.000 0.000 0.253 32 A C 0.068 177.577 177.584 -0.126 0.000 1.638 32 A CA -0.362 51.695 52.037 0.032 0.000 1.295 32 A CB -0.539 18.562 19.000 0.169 0.000 1.106 32 A HN 0.436 nan 8.150 nan 0.000 0.648 33 V N 0.372 120.156 119.914 -0.217 0.000 2.604 33 V HA 0.748 4.868 4.120 0.000 0.000 0.305 33 V C 0.266 176.216 176.094 -0.240 0.000 1.043 33 V CA -0.230 61.812 62.300 -0.429 0.000 0.888 33 V CB 1.690 32.901 31.823 -1.019 0.000 0.995 33 V HN 0.737 nan 8.190 nan 0.000 0.429 34 A N 3.738 126.388 122.820 -0.284 0.000 2.384 34 A HA 0.925 5.245 4.320 0.000 0.000 0.312 34 A C -1.851 175.510 177.584 -0.372 0.000 1.113 34 A CA -0.585 51.326 52.037 -0.210 0.000 0.779 34 A CB 1.232 20.120 19.000 -0.187 0.000 1.307 34 A HN 0.800 nan 8.150 nan 0.000 0.436 35 W N 0.044 121.254 121.300 -0.149 0.000 2.656 35 W HA 0.656 5.316 4.660 0.000 0.000 0.327 35 W C -1.197 175.214 176.519 -0.180 0.000 1.041 35 W CA 0.036 57.385 57.345 0.008 0.000 1.229 35 W CB 1.500 31.014 29.460 0.090 0.000 1.397 35 W HN 0.617 nan 8.180 nan 0.000 0.479 36 Y N 1.127 121.690 120.300 0.439 0.000 2.524 36 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 36 Y C -0.034 176.027 175.900 0.268 0.000 1.012 36 Y CA -1.339 56.929 58.100 0.281 0.000 1.068 36 Y CB 2.175 40.770 38.460 0.224 0.000 1.249 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.385 122.309 119.800 0.208 0.000 2.337 37 Q HA 0.411 4.752 4.340 0.000 0.000 0.266 37 Q C -1.634 174.330 176.000 -0.060 0.000 1.023 37 Q CA -0.815 54.924 55.803 -0.108 0.000 0.829 37 Q CB 1.954 30.563 28.738 -0.214 0.000 1.306 37 Q HN 0.760 nan 8.270 nan 0.000 0.449 38 Q N 3.075 122.810 119.800 -0.108 0.000 2.304 38 Q HA 0.386 4.726 4.340 0.000 0.000 0.270 38 Q C -1.609 174.319 176.000 -0.119 0.000 1.035 38 Q CA -0.556 55.215 55.803 -0.052 0.000 0.781 38 Q CB 1.899 30.674 28.738 0.062 0.000 1.261 38 Q HN 0.532 nan 8.270 nan 0.000 0.444 39 K N 3.586 123.908 120.400 -0.129 0.000 2.182 39 K HA 0.466 4.786 4.320 0.000 0.000 0.262 39 K C -2.505 174.034 176.600 -0.102 0.000 0.957 39 K CA -1.950 54.234 56.287 -0.171 0.000 0.842 39 K CB 1.321 33.704 32.500 -0.195 0.000 1.099 39 K HN 0.351 nan 8.250 nan 0.000 0.438 40 P HA -0.171 nan 4.420 nan 0.000 0.262 40 P C 0.450 177.728 177.300 -0.036 0.000 1.151 40 P CA 1.312 64.394 63.100 -0.031 0.000 0.757 40 P CB 0.195 31.892 31.700 -0.006 0.000 0.754 41 G N 1.414 110.198 108.800 -0.027 0.000 2.203 41 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 41 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 41 G C 0.068 174.945 174.900 -0.039 0.000 1.012 41 G CA 0.252 45.334 45.100 -0.029 0.000 0.749 41 G HN 0.620 nan 8.290 nan 0.000 0.512 42 K N -0.783 119.587 120.400 -0.050 0.000 2.512 42 K HA 0.715 5.035 4.320 0.000 0.000 0.263 42 K C 0.184 176.744 176.600 -0.066 0.000 0.966 42 K CA -0.294 55.961 56.287 -0.053 0.000 0.851 42 K CB 2.086 34.553 32.500 -0.054 0.000 1.395 42 K HN 0.510 nan 8.250 nan 0.000 0.440 43 A N 2.373 125.154 122.820 -0.064 0.000 2.351 43 A HA 0.447 4.767 4.320 0.000 0.000 0.257 43 A C -2.362 175.179 177.584 -0.071 0.000 1.087 43 A CA -1.083 50.905 52.037 -0.082 0.000 0.798 43 A CB -0.367 18.593 19.000 -0.068 0.000 1.033 43 A HN 0.308 nan 8.150 nan 0.000 0.488 44 P HA 0.214 nan 4.420 nan 0.000 0.267 44 P C -0.815 176.526 177.300 0.068 0.000 1.200 44 P CA 0.245 63.328 63.100 -0.028 0.000 0.772 44 P CB 0.334 31.955 31.700 -0.132 0.000 0.855 45 K N 2.079 122.545 120.400 0.111 0.000 2.274 45 K HA 0.397 4.717 4.320 0.000 0.000 0.262 45 K C -0.679 175.980 176.600 0.099 0.000 0.961 45 K CA -0.810 55.529 56.287 0.087 0.000 0.833 45 K CB 0.717 33.232 32.500 0.025 0.000 1.102 45 K HN 0.269 nan 8.250 nan 0.000 0.436 46 L N 4.503 125.718 121.223 -0.013 0.000 2.499 46 L HA 0.078 4.418 4.340 0.000 0.000 0.273 46 L C -0.131 176.657 176.870 -0.137 0.000 1.195 46 L CA 0.851 55.512 54.840 -0.298 0.000 0.882 46 L CB 0.014 41.712 42.059 -0.602 0.000 1.133 46 L HN 0.808 nan 8.230 nan 0.000 0.483 47 L N 4.618 125.768 121.223 -0.121 0.000 2.541 47 L HA 0.344 4.684 4.340 0.000 0.000 0.187 47 L C -0.021 176.928 176.870 0.132 0.000 1.098 47 L CA -0.036 54.797 54.840 -0.012 0.000 0.846 47 L CB 0.203 42.228 42.059 -0.057 0.000 1.151 47 L HN 0.445 nan 8.230 nan 0.000 0.492 48 I N -0.574 120.090 120.570 0.156 0.000 2.545 48 I HA 0.283 4.453 4.170 0.000 0.000 0.292 48 I C -1.042 175.222 176.117 0.245 0.000 1.040 48 I CA -0.588 60.856 61.300 0.239 0.000 1.068 48 I CB 2.092 40.261 38.000 0.282 0.000 1.251 48 I HN -0.005 nan 8.210 nan 0.000 0.424 49 Y N 2.808 123.211 120.300 0.173 0.000 2.602 49 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 49 Y C 0.587 176.633 175.900 0.242 0.000 1.029 49 Y CA -1.782 56.391 58.100 0.122 0.000 1.080 49 Y CB 1.335 39.838 38.460 0.070 0.000 1.284 49 Y HN 0.558 nan 8.280 nan 0.000 0.485 50 S N 1.030 116.873 115.700 0.238 0.000 3.631 50 S HA -0.147 4.323 4.470 0.000 0.000 0.366 50 S C 1.022 175.771 174.600 0.248 0.000 0.993 50 S CA 1.419 59.748 58.200 0.217 0.000 1.167 50 S CB -1.729 61.581 63.200 0.184 0.000 0.909 50 S HN 2.598 nan 8.310 nan 0.000 0.478 51 A N -0.932 122.011 122.820 0.205 0.000 2.617 51 A HA -0.315 4.005 4.320 0.000 0.000 0.236 51 A C 1.652 179.379 177.584 0.239 0.000 0.551 51 A CA 2.398 54.608 52.037 0.289 0.000 1.144 51 A CB -2.565 16.668 19.000 0.387 0.000 1.384 51 A HN 2.250 nan 8.150 nan 0.000 0.694 52 S N -2.408 113.336 115.700 0.074 0.000 2.817 52 S HA 0.625 5.095 4.470 0.000 0.000 0.262 52 S C -0.048 174.323 174.600 -0.382 0.000 1.051 52 S CA 0.111 58.218 58.200 -0.155 0.000 1.185 52 S CB -0.017 63.014 63.200 -0.282 0.000 1.152 52 S HN 0.694 nan 8.310 nan 0.000 0.653 53 F N 2.012 121.825 119.950 -0.229 0.000 2.404 53 F HA 0.602 5.129 4.527 0.000 0.000 0.339 53 F C -0.055 175.606 175.800 -0.231 0.000 1.105 53 F CA -1.213 56.562 58.000 -0.376 0.000 1.087 53 F CB 1.224 39.708 39.000 -0.861 0.000 1.143 53 F HN 0.084 nan 8.300 nan 0.000 0.491 54 L N 5.117 126.412 121.223 0.121 0.000 2.313 54 L HA 0.244 4.584 4.340 0.000 0.000 0.282 54 L C -0.706 176.377 176.870 0.355 0.000 1.092 54 L CA -0.322 54.639 54.840 0.201 0.000 0.831 54 L CB -0.119 42.025 42.059 0.141 0.000 1.159 54 L HN 0.507 nan 8.230 nan 0.000 0.442 55 Y N 4.185 124.653 120.300 0.280 0.000 2.497 55 Y HA 0.104 4.654 4.550 0.000 0.000 0.334 55 Y C 0.907 176.899 175.900 0.155 0.000 1.199 55 Y CA 0.264 58.529 58.100 0.274 0.000 1.425 55 Y CB 0.762 39.322 38.460 0.167 0.000 1.291 55 Y HN 0.773 nan 8.280 nan 0.000 0.562 56 S N 4.120 119.468 115.700 -0.585 0.000 2.702 56 S HA 0.215 4.685 4.470 0.000 0.000 0.314 56 S C 1.214 175.647 174.600 -0.277 0.000 1.244 56 S CA 1.175 59.120 58.200 -0.426 0.000 1.058 56 S CB -0.838 62.039 63.200 -0.538 0.000 0.783 56 S HN 1.628 nan 8.310 nan 0.000 0.503 57 G N 2.918 111.659 108.800 -0.098 0.000 2.234 57 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 57 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 57 G C 0.193 175.113 174.900 0.033 0.000 0.987 57 G CA 0.126 45.210 45.100 -0.027 0.000 0.625 57 G HN 1.100 nan 8.290 nan 0.000 0.532 58 V N 3.458 123.407 119.914 0.058 0.000 2.614 58 V HA 0.445 4.565 4.120 0.000 0.000 0.291 58 V C -1.049 175.135 176.094 0.150 0.000 1.049 58 V CA -0.957 61.399 62.300 0.094 0.000 1.038 58 V CB 1.202 33.076 31.823 0.086 0.000 0.980 58 V HN 0.281 nan 8.190 nan 0.000 0.481 59 P HA 0.169 nan 4.420 nan 0.000 0.275 59 P C 0.761 178.196 177.300 0.225 0.000 1.227 59 P CA -0.309 62.920 63.100 0.215 0.000 0.781 59 P CB 0.912 32.751 31.700 0.231 0.000 0.906 60 S N 2.812 118.582 115.700 0.117 0.000 2.440 60 S HA -0.245 4.225 4.470 0.000 0.000 0.240 60 S C 1.540 176.162 174.600 0.036 0.000 1.014 60 S CA 0.920 59.164 58.200 0.073 0.000 0.980 60 S CB -0.834 62.386 63.200 0.034 0.000 0.775 60 S HN 0.663 nan 8.310 nan 0.000 0.499 61 R N 0.391 120.886 120.500 -0.009 0.000 2.316 61 R HA 0.124 4.465 4.340 0.000 0.000 0.202 61 R C -0.613 175.519 176.300 -0.280 0.000 1.029 61 R CA 0.189 56.194 56.100 -0.158 0.000 1.018 61 R CB -0.436 29.723 30.300 -0.235 0.000 0.888 61 R HN 0.400 nan 8.270 nan 0.000 0.471 62 F N 2.009 121.944 119.950 -0.026 0.000 2.411 62 F HA 0.279 4.806 4.527 0.000 0.000 0.350 62 F C 0.503 176.264 175.800 -0.065 0.000 1.114 62 F CA -0.243 57.729 58.000 -0.047 0.000 1.135 62 F CB 1.671 40.674 39.000 0.006 0.000 1.120 62 F HN 0.075 nan 8.300 nan 0.000 0.495 63 S N 1.793 117.512 115.700 0.032 0.000 2.588 63 S HA 0.949 5.419 4.470 0.000 0.000 0.275 63 S C -0.731 173.807 174.600 -0.103 0.000 1.130 63 S CA -0.745 57.435 58.200 -0.034 0.000 0.855 63 S CB 1.887 65.046 63.200 -0.068 0.000 1.116 63 S HN 0.922 nan 8.310 nan 0.000 0.472 64 G N 0.075 108.828 108.800 -0.079 0.000 2.612 64 G HA2 0.744 4.704 3.960 0.000 0.000 0.298 64 G HA3 0.744 4.704 3.960 0.000 0.000 0.298 64 G C -0.865 174.034 174.900 -0.002 0.000 1.336 64 G CA -0.337 44.731 45.100 -0.053 0.000 0.953 64 G HN 1.608 nan 8.290 nan 0.000 0.482 65 S N -0.574 115.169 115.700 0.071 0.000 2.607 65 S HA 0.952 5.422 4.470 0.000 0.000 0.273 65 S C -0.109 174.567 174.600 0.127 0.000 1.148 65 S CA 0.525 58.758 58.200 0.054 0.000 0.833 65 S CB 1.680 64.870 63.200 -0.018 0.000 1.130 65 S HN 2.749 nan 8.310 nan 0.000 0.470 66 G N 0.375 109.176 108.800 0.002 0.000 2.440 66 G HA2 0.460 4.420 3.960 0.000 0.000 0.684 66 G HA3 0.460 4.420 3.960 0.000 0.000 0.684 66 G C -0.577 174.130 174.900 -0.321 0.000 1.309 66 G CA 0.178 45.142 45.100 -0.227 0.000 0.931 66 G HN 2.493 nan 8.290 nan 0.000 0.612 67 S N -1.045 114.239 115.700 -0.695 0.000 2.586 67 S HA 0.942 5.412 4.470 0.000 0.000 0.277 67 S C 0.893 175.199 174.600 -0.490 0.000 1.131 67 S CA 0.781 58.703 58.200 -0.464 0.000 0.848 67 S CB 1.261 64.397 63.200 -0.107 0.000 1.091 67 S HN 3.222 nan 8.310 nan 0.000 0.453 68 G N 1.889 110.593 108.800 -0.160 0.000 2.866 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.274 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.274 68 G C 0.912 175.827 174.900 0.025 0.000 1.413 68 G CA 1.193 46.245 45.100 -0.082 0.000 0.997 68 G HN 2.234 nan 8.290 nan 0.000 0.559 69 T N -2.110 112.405 114.554 -0.066 0.000 2.990 69 T HA 0.374 4.724 4.350 0.000 0.000 0.249 69 T C 0.269 175.000 174.700 0.051 0.000 1.039 69 T CA 1.171 63.317 62.100 0.078 0.000 1.036 69 T CB 0.593 69.485 68.868 0.041 0.000 0.994 69 T HN 0.469 nan 8.240 nan 0.000 0.489 70 D N 0.971 121.206 120.400 -0.274 0.000 2.344 70 D HA 0.557 5.197 4.640 0.000 0.000 0.239 70 D C -1.385 174.622 176.300 -0.488 0.000 1.064 70 D CA -0.271 53.612 54.000 -0.195 0.000 0.829 70 D CB 1.512 42.242 40.800 -0.117 0.000 1.129 70 D HN 0.214 nan 8.370 nan 0.000 0.506 71 F N 0.089 120.120 119.950 0.135 0.000 2.603 71 F HA 0.461 4.988 4.527 0.000 0.000 0.317 71 F C 0.436 176.437 175.800 0.335 0.000 1.066 71 F CA -0.573 57.566 58.000 0.233 0.000 0.941 71 F CB 2.476 41.631 39.000 0.258 0.000 1.291 71 F HN -0.077 nan 8.300 nan 0.000 0.472 72 T N 3.153 117.998 114.554 0.485 0.000 3.032 72 T HA 0.409 4.759 4.350 0.000 0.000 0.312 72 T C -1.611 172.972 174.700 -0.195 0.000 1.078 72 T CA -0.517 61.675 62.100 0.155 0.000 1.028 72 T CB 1.503 70.394 68.868 0.038 0.000 1.091 72 T HN 0.466 nan 8.240 nan 0.000 0.457 73 L N 3.066 123.868 121.223 -0.701 0.000 2.307 73 L HA 0.687 5.027 4.340 0.000 0.000 0.284 73 L C -0.642 175.936 176.870 -0.487 0.000 1.023 73 L CA -0.336 53.942 54.840 -0.936 0.000 0.810 73 L CB 1.617 42.662 42.059 -1.690 0.000 1.231 73 L HN 0.649 nan 8.230 nan 0.000 0.423 74 T N 5.633 119.986 114.554 -0.336 0.000 2.841 74 T HA 0.555 4.905 4.350 0.000 0.000 0.283 74 T C -0.256 174.289 174.700 -0.258 0.000 1.000 74 T CA -0.255 61.695 62.100 -0.249 0.000 0.977 74 T CB 1.578 70.338 68.868 -0.179 0.000 0.979 74 T HN 0.395 nan 8.240 nan 0.000 0.446 75 I N 2.914 123.309 120.570 -0.291 0.000 2.405 75 I HA 0.189 4.359 4.170 0.000 0.000 0.280 75 I C 1.615 177.563 176.117 -0.282 0.000 1.027 75 I CA -0.482 60.584 61.300 -0.390 0.000 1.161 75 I CB 1.493 39.220 38.000 -0.456 0.000 1.300 75 I HN 0.771 nan 8.210 nan 0.000 0.463 76 S N 2.944 118.493 115.700 -0.252 0.000 2.359 76 S HA -0.122 4.348 4.470 0.000 0.000 0.224 76 S C 1.045 175.554 174.600 -0.151 0.000 1.035 76 S CA 0.912 59.010 58.200 -0.170 0.000 1.018 76 S CB -0.012 63.105 63.200 -0.138 0.000 0.876 76 S HN 0.551 nan 8.310 nan 0.000 0.448 77 S N 0.583 116.179 115.700 -0.173 0.000 2.745 77 S HA 0.525 4.995 4.470 0.000 0.000 0.283 77 S C -0.906 173.607 174.600 -0.146 0.000 1.170 77 S CA -0.857 57.264 58.200 -0.131 0.000 1.119 77 S CB 0.606 63.748 63.200 -0.097 0.000 1.035 77 S HN 0.480 nan 8.310 nan 0.000 0.483 78 L N 5.295 126.445 121.223 -0.121 0.000 2.534 78 L HA 0.316 4.656 4.340 0.000 0.000 0.271 78 L C 0.194 177.035 176.870 -0.048 0.000 1.178 78 L CA 0.939 55.721 54.840 -0.097 0.000 0.907 78 L CB 0.472 42.496 42.059 -0.059 0.000 1.164 78 L HN 0.616 nan 8.230 nan 0.000 0.482 79 Q N 6.226 126.011 119.800 -0.027 0.000 2.214 79 Q HA 0.312 4.652 4.340 0.000 0.000 0.251 79 Q C -1.674 174.360 176.000 0.057 0.000 0.936 79 Q CA -1.852 53.960 55.803 0.015 0.000 0.894 79 Q CB 1.175 29.930 28.738 0.028 0.000 1.252 79 Q HN 0.419 nan 8.270 nan 0.000 0.448 80 P HA -0.247 nan 4.420 nan 0.000 0.217 80 P C 0.819 178.187 177.300 0.113 0.000 1.162 80 P CA 1.673 64.816 63.100 0.073 0.000 0.901 80 P CB 0.177 31.907 31.700 0.050 0.000 0.793 81 E N -0.717 119.541 120.200 0.097 0.000 2.438 81 E HA -0.110 4.240 4.350 0.000 0.000 0.192 81 E C 0.182 176.860 176.600 0.130 0.000 1.110 81 E CA 0.709 57.162 56.400 0.088 0.000 0.893 81 E CB -0.850 28.889 29.700 0.065 0.000 0.990 81 E HN 0.240 nan 8.360 nan 0.000 0.490 82 D N 0.581 121.099 120.400 0.196 0.000 2.350 82 D HA 0.019 4.659 4.640 0.000 0.000 0.213 82 D C 0.118 176.644 176.300 0.376 0.000 1.031 82 D CA -0.115 54.075 54.000 0.316 0.000 0.861 82 D CB -0.281 40.681 40.800 0.269 0.000 0.926 82 D HN 0.259 nan 8.370 nan 0.000 0.520 83 F N 2.061 122.117 119.950 0.175 0.000 2.502 83 F HA 0.444 4.971 4.527 0.000 0.000 0.371 83 F C -0.125 175.742 175.800 0.112 0.000 1.083 83 F CA -1.073 57.021 58.000 0.157 0.000 1.174 83 F CB 0.071 39.123 39.000 0.087 0.000 1.096 83 F HN -0.071 nan 8.300 nan 0.000 0.545 84 A N 3.787 126.702 122.820 0.159 0.000 2.588 84 A HA 0.700 5.020 4.320 0.000 0.000 0.309 84 A C -0.932 176.653 177.584 0.002 0.000 1.173 84 A CA -0.757 51.166 52.037 -0.190 0.000 0.631 84 A CB 0.772 19.520 19.000 -0.419 0.000 1.364 84 A HN 0.589 nan 8.150 nan 0.000 0.526 85 T N 1.090 115.569 114.554 -0.126 0.000 2.771 85 T HA 0.603 4.953 4.350 0.000 0.000 0.281 85 T C -1.417 173.131 174.700 -0.253 0.000 0.982 85 T CA 0.326 62.371 62.100 -0.092 0.000 0.978 85 T CB 0.150 68.990 68.868 -0.047 0.000 0.930 85 T HN 0.323 nan 8.240 nan 0.000 0.447 86 Y N 1.981 122.274 120.300 -0.012 0.000 2.342 86 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 86 Y C -0.375 175.545 175.900 0.034 0.000 1.067 86 Y CA -0.900 57.289 58.100 0.149 0.000 1.128 86 Y CB 0.998 39.602 38.460 0.240 0.000 1.200 86 Y HN 0.581 nan 8.280 nan 0.000 0.464 87 Y N 1.646 122.244 120.300 0.497 0.000 2.391 87 Y HA 0.470 5.020 4.550 0.000 0.000 0.341 87 Y C 0.105 176.208 175.900 0.338 0.000 0.965 87 Y CA -1.404 56.926 58.100 0.384 0.000 1.067 87 Y CB 1.249 39.875 38.460 0.277 0.000 1.199 87 Y HN 0.783 nan 8.280 nan 0.000 0.450 88 c N 1.927 120.555 118.600 0.047 0.000 2.422 88 c HA 0.771 5.341 4.570 0.000 0.000 0.364 88 c C -0.408 173.588 174.090 -0.157 0.000 1.251 88 c CA -0.452 55.509 56.329 -0.615 0.000 2.441 88 c CB 1.293 43.059 42.510 -1.240 0.000 2.393 88 c HN 0.891 nan 8.230 nan 0.000 0.606 89 Q N 1.116 120.720 119.800 -0.326 0.000 2.295 89 Q HA 0.245 4.585 4.340 0.000 0.000 0.268 89 Q C -1.680 174.093 176.000 -0.379 0.000 1.010 89 Q CA -0.116 55.466 55.803 -0.368 0.000 0.856 89 Q CB 2.026 30.484 28.738 -0.466 0.000 1.349 89 Q HN 0.967 nan 8.270 nan 0.000 0.412 90 Q N 1.948 121.536 119.800 -0.353 0.000 2.267 90 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 90 Q C -1.013 174.871 176.000 -0.193 0.000 0.923 90 Q CA 0.325 55.970 55.803 -0.263 0.000 0.925 90 Q CB 1.668 30.293 28.738 -0.188 0.000 1.195 90 Q HN 0.701 nan 8.270 nan 0.000 0.417 91 S N 3.187 118.825 115.700 -0.103 0.000 2.701 91 S HA 0.114 4.584 4.470 0.000 0.000 0.242 91 S C 0.647 175.270 174.600 0.038 0.000 1.025 91 S CA -0.413 57.757 58.200 -0.051 0.000 1.016 91 S CB 0.037 63.217 63.200 -0.033 0.000 0.977 91 S HN 0.714 nan 8.310 nan 0.000 0.546 92 Y N 2.157 122.409 120.300 -0.080 0.000 2.286 92 Y HA 0.103 4.653 4.550 0.000 0.000 0.293 92 Y C 0.592 176.470 175.900 -0.037 0.000 1.124 92 Y CA 1.167 59.242 58.100 -0.042 0.000 1.178 92 Y CB 0.374 38.818 38.460 -0.027 0.000 1.010 92 Y HN 0.216 nan 8.280 nan 0.000 0.536 93 T N -0.964 113.580 114.554 -0.017 0.000 2.901 93 T HA 0.294 4.644 4.350 0.000 0.000 0.293 93 T C -0.695 173.968 174.700 -0.062 0.000 1.084 93 T CA -0.801 61.250 62.100 -0.082 0.000 1.008 93 T CB 1.771 70.612 68.868 -0.046 0.000 1.170 93 T HN -0.206 nan 8.240 nan 0.000 0.509 94 T N 4.013 118.528 114.554 -0.065 0.000 2.817 94 T HA 0.504 4.854 4.350 0.000 0.000 0.293 94 T C -2.009 172.667 174.700 -0.040 0.000 0.964 94 T CA -0.819 61.248 62.100 -0.054 0.000 1.085 94 T CB 0.506 69.343 68.868 -0.050 0.000 0.921 94 T HN 0.431 nan 8.240 nan 0.000 0.502 95 P HA 0.382 nan 4.420 nan 0.000 0.281 95 P C -2.845 174.412 177.300 -0.071 0.000 1.249 95 P CA -2.022 61.050 63.100 -0.047 0.000 0.810 95 P CB 0.116 31.797 31.700 -0.032 0.000 1.008 96 P HA 0.110 nan 4.420 nan 0.000 0.276 96 P C -0.435 176.727 177.300 -0.230 0.000 1.230 96 P CA 0.254 63.241 63.100 -0.189 0.000 0.776 96 P CB 0.369 31.927 31.700 -0.236 0.000 0.888 97 T N 0.080 114.475 114.554 -0.265 0.000 2.893 97 T HA 0.661 5.011 4.350 0.000 0.000 0.291 97 T C -0.456 174.059 174.700 -0.309 0.000 1.028 97 T CA -0.606 61.380 62.100 -0.190 0.000 0.995 97 T CB 0.770 69.599 68.868 -0.065 0.000 1.051 97 T HN 0.073 nan 8.240 nan 0.000 0.470 98 F N 0.653 120.569 119.950 -0.057 0.000 2.432 98 F HA 0.657 5.184 4.527 0.000 0.000 0.329 98 F C 1.427 177.243 175.800 0.027 0.000 1.076 98 F CA -0.475 57.506 58.000 -0.032 0.000 1.018 98 F CB 1.264 40.229 39.000 -0.058 0.000 1.201 98 F HN 0.980 nan 8.300 nan 0.000 0.489 99 G N 0.642 109.599 108.800 0.262 0.000 2.684 99 G HA2 0.144 4.104 3.960 0.000 0.000 0.255 99 G HA3 0.144 4.104 3.960 0.000 0.000 0.255 99 G C 0.569 175.639 174.900 0.283 0.000 1.219 99 G CA -0.432 44.791 45.100 0.205 0.000 0.901 99 G HN 0.688 nan 8.290 nan 0.000 0.548 100 Q N -0.149 119.760 119.800 0.181 0.000 2.378 100 Q HA 0.227 4.567 4.340 0.000 0.000 0.205 100 Q C 0.815 176.871 176.000 0.092 0.000 0.954 100 Q CA 1.152 57.053 55.803 0.162 0.000 0.901 100 Q CB -0.186 28.615 28.738 0.105 0.000 0.981 100 Q HN 1.847 nan 8.270 nan 0.000 0.483 101 G N -0.018 108.745 108.800 -0.061 0.000 2.674 101 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 101 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 101 G C -1.031 173.773 174.900 -0.160 0.000 1.195 101 G CA -0.321 44.492 45.100 -0.478 0.000 0.776 101 G HN 0.133 nan 8.290 nan 0.000 0.654 102 T N 2.943 117.436 114.554 -0.101 0.000 2.864 102 T HA 0.425 4.775 4.350 0.000 0.000 0.299 102 T C 0.146 174.921 174.700 0.126 0.000 1.011 102 T CA -0.649 61.491 62.100 0.067 0.000 0.975 102 T CB 1.373 70.334 68.868 0.154 0.000 0.962 102 T HN 0.537 nan 8.240 nan 0.000 0.448 103 K N 3.628 124.095 120.400 0.111 0.000 2.338 103 K HA 0.269 4.589 4.320 0.000 0.000 0.290 103 K C -0.483 176.248 176.600 0.219 0.000 1.069 103 K CA -0.232 56.159 56.287 0.174 0.000 0.941 103 K CB 0.579 33.165 32.500 0.144 0.000 1.023 103 K HN 0.363 nan 8.250 nan 0.000 0.477 104 V N 6.276 126.389 119.914 0.332 0.000 2.353 104 V HA 0.083 4.203 4.120 0.000 0.000 0.264 104 V C 0.391 176.641 176.094 0.259 0.000 1.049 104 V CA -0.344 62.135 62.300 0.299 0.000 0.896 104 V CB 0.710 32.758 31.823 0.376 0.000 1.025 104 V HN 0.615 nan 8.190 nan 0.000 0.475 105 E N 4.826 125.090 120.200 0.107 0.000 2.248 105 E HA 0.474 4.824 4.350 0.000 0.000 0.272 105 E C -0.852 175.741 176.600 -0.011 0.000 1.008 105 E CA -0.899 55.477 56.400 -0.040 0.000 0.856 105 E CB 2.365 32.084 29.700 0.032 0.000 1.120 105 E HN 0.300 nan 8.360 nan 0.000 0.397 106 I N 1.927 122.435 120.570 -0.104 0.000 2.304 106 I HA 0.156 4.326 4.170 0.000 0.000 0.291 106 I C 0.555 176.620 176.117 -0.087 0.000 1.018 106 I CA -0.501 60.754 61.300 -0.074 0.000 1.260 106 I CB 0.529 38.465 38.000 -0.108 0.000 1.390 106 I HN 0.274 nan 8.210 nan 0.000 0.475 107 K N 7.526 127.897 120.400 -0.048 0.000 2.297 107 K HA 0.419 4.739 4.320 0.000 0.000 0.286 107 K C -0.122 176.343 176.600 -0.225 0.000 1.053 107 K CA -0.304 55.953 56.287 -0.050 0.000 0.940 107 K CB 1.018 33.536 32.500 0.031 0.000 1.019 107 K HN 0.735 nan 8.250 nan 0.000 0.475 108 R N 0.196 120.414 120.500 -0.469 0.000 2.870 108 R HA 0.353 4.693 4.340 0.000 0.000 0.262 108 R C -0.970 175.184 176.300 -0.244 0.000 1.112 108 R CA -0.942 54.922 56.100 -0.394 0.000 0.976 108 R CB 0.028 30.032 30.300 -0.494 0.000 1.261 108 R HN 0.455 nan 8.270 nan 0.000 0.453 109 T N -0.801 113.679 114.554 -0.122 0.000 2.910 109 T HA 0.372 4.722 4.350 0.000 0.000 0.293 109 T C 0.504 175.274 174.700 0.118 0.000 1.015 109 T CA -0.900 61.210 62.100 0.017 0.000 1.094 109 T CB 1.024 69.901 68.868 0.015 0.000 0.968 109 T HN 0.369 nan 8.240 nan 0.000 0.521 110 V N 1.898 121.937 119.914 0.207 0.000 2.625 110 V HA 0.367 4.487 4.120 0.000 0.000 0.305 110 V C 0.767 177.001 176.094 0.234 0.000 1.055 110 V CA 0.174 62.641 62.300 0.279 0.000 1.209 110 V CB -1.044 30.890 31.823 0.186 0.000 0.877 110 V HN 1.234 nan 8.190 nan 0.000 0.489 111 A N 4.686 127.695 122.820 0.314 0.000 2.374 111 A HA 0.863 5.183 4.320 0.000 0.000 0.305 111 A C 0.022 177.760 177.584 0.256 0.000 1.053 111 A CA -0.216 51.961 52.037 0.232 0.000 0.726 111 A CB 1.465 20.572 19.000 0.179 0.000 1.229 111 A HN 1.383 nan 8.150 nan 0.000 0.431 112 A N 3.403 126.318 122.820 0.158 0.000 2.371 112 A HA 0.719 5.039 4.320 0.000 0.000 0.257 112 A C -2.429 175.161 177.584 0.010 0.000 1.089 112 A CA -1.308 50.773 52.037 0.074 0.000 0.794 112 A CB -0.253 18.783 19.000 0.059 0.000 1.029 112 A HN 0.570 nan 8.150 nan 0.000 0.488 113 P HA 0.260 nan 4.420 nan 0.000 0.286 113 P C -0.694 176.561 177.300 -0.074 0.000 1.269 113 P CA -0.270 62.780 63.100 -0.084 0.000 0.787 113 P CB 1.155 32.628 31.700 -0.378 0.000 0.920 114 S N 1.785 117.483 115.700 -0.002 0.000 2.505 114 S HA 0.291 4.761 4.470 0.000 0.000 0.276 114 S C 0.459 174.937 174.600 -0.203 0.000 1.274 114 S CA -0.653 57.480 58.200 -0.112 0.000 1.053 114 S CB 0.222 63.421 63.200 -0.001 0.000 0.919 114 S HN 0.237 nan 8.310 nan 0.000 0.490 115 V N 3.945 123.624 119.914 -0.392 0.000 2.481 115 V HA 0.563 4.683 4.120 0.000 0.000 0.286 115 V C -0.673 175.062 176.094 -0.599 0.000 1.042 115 V CA -0.551 61.556 62.300 -0.323 0.000 0.928 115 V CB 0.443 32.129 31.823 -0.228 0.000 0.986 115 V HN 0.789 nan 8.190 nan 0.000 0.462 116 F N 4.015 123.938 119.950 -0.046 0.000 2.561 116 F HA 0.618 5.145 4.527 0.000 0.000 0.313 116 F C -0.321 175.373 175.800 -0.176 0.000 1.126 116 F CA -0.515 57.390 58.000 -0.158 0.000 0.918 116 F CB 1.932 40.825 39.000 -0.179 0.000 1.199 116 F HN 0.328 nan 8.300 nan 0.000 0.444 117 I N 3.442 123.973 120.570 -0.063 0.000 2.378 117 I HA 0.541 4.711 4.170 0.000 0.000 0.291 117 I C -1.612 174.445 176.117 -0.100 0.000 0.992 117 I CA -0.389 60.965 61.300 0.090 0.000 1.154 117 I CB 0.633 38.798 38.000 0.275 0.000 1.315 117 I HN 0.398 nan 8.210 nan 0.000 0.448 118 F N 8.320 128.441 119.950 0.285 0.000 2.427 118 F HA 0.559 5.086 4.527 0.000 0.000 0.348 118 F C -2.172 173.657 175.800 0.048 0.000 1.125 118 F CA -2.248 55.821 58.000 0.115 0.000 0.989 118 F CB 1.014 40.063 39.000 0.082 0.000 1.165 118 F HN 0.312 nan 8.300 nan 0.000 0.442 119 P HA 0.202 nan 4.420 nan 0.000 0.272 119 P C -2.579 174.635 177.300 -0.144 0.000 1.240 119 P CA -1.288 61.610 63.100 -0.337 0.000 0.791 119 P CB 0.024 31.231 31.700 -0.821 0.000 0.978 120 P HA 0.044 nan 4.420 nan 0.000 0.268 120 P C -0.286 176.901 177.300 -0.189 0.000 1.204 120 P CA 0.131 63.075 63.100 -0.260 0.000 0.768 120 P CB 0.055 31.438 31.700 -0.529 0.000 0.842 121 S N 0.930 116.549 115.700 -0.134 0.000 2.562 121 S HA 0.064 4.534 4.470 0.000 0.000 0.281 121 S C 0.642 175.189 174.600 -0.088 0.000 1.333 121 S CA -0.341 57.802 58.200 -0.094 0.000 1.052 121 S CB 0.406 63.562 63.200 -0.074 0.000 0.884 121 S HN 0.329 nan 8.310 nan 0.000 0.506 122 D N 1.012 121.377 120.400 -0.059 0.000 2.271 122 D HA -0.126 4.514 4.640 0.000 0.000 0.207 122 D C 1.708 177.985 176.300 -0.038 0.000 0.983 122 D CA 1.467 55.445 54.000 -0.038 0.000 0.878 122 D CB 0.014 40.801 40.800 -0.020 0.000 0.920 122 D HN 0.848 nan 8.370 nan 0.000 0.479 123 E N -0.019 120.155 120.200 -0.043 0.000 2.072 123 E HA -0.190 4.160 4.350 0.000 0.000 0.190 123 E C 1.953 178.524 176.600 -0.047 0.000 0.982 123 E CA 0.566 56.942 56.400 -0.040 0.000 0.803 123 E CB 0.103 29.780 29.700 -0.038 0.000 0.755 123 E HN 0.275 nan 8.360 nan 0.000 0.453 124 Q N -0.000 119.760 119.800 -0.066 0.000 2.083 124 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 124 Q C 2.112 178.066 176.000 -0.077 0.000 0.969 124 Q CA 0.656 56.414 55.803 -0.075 0.000 0.838 124 Q CB 0.098 28.777 28.738 -0.098 0.000 0.900 124 Q HN 0.255 nan 8.270 nan 0.000 0.436 125 L N 1.463 122.634 121.223 -0.088 0.000 2.129 125 L HA -0.196 4.144 4.340 0.000 0.000 0.212 125 L C 2.061 178.912 176.870 -0.031 0.000 1.087 125 L CA 1.718 56.517 54.840 -0.069 0.000 0.757 125 L CB -0.830 41.199 42.059 -0.050 0.000 0.896 125 L HN 0.196 nan 8.230 nan 0.000 0.434 126 K N -0.517 119.866 120.400 -0.028 0.000 2.555 126 K HA -0.024 4.296 4.320 0.000 0.000 0.193 126 K C 1.658 178.248 176.600 -0.017 0.000 1.032 126 K CA 0.914 57.191 56.287 -0.016 0.000 1.004 126 K CB 0.185 32.676 32.500 -0.016 0.000 0.804 126 K HN 0.459 nan 8.250 nan 0.000 0.496 127 S N -2.091 113.594 115.700 -0.025 0.000 2.539 127 S HA 0.163 4.633 4.470 0.000 0.000 0.221 127 S C 1.199 175.787 174.600 -0.019 0.000 0.987 127 S CA 0.383 58.570 58.200 -0.022 0.000 0.929 127 S CB 0.760 63.944 63.200 -0.028 0.000 0.832 127 S HN 0.327 nan 8.310 nan 0.000 0.492 128 G N 0.646 109.436 108.800 -0.018 0.000 2.175 128 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 128 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 128 G C 0.118 175.009 174.900 -0.015 0.000 0.982 128 G CA 0.232 45.327 45.100 -0.009 0.000 0.641 128 G HN 0.773 nan 8.290 nan 0.000 0.527 129 T N 0.067 114.600 114.554 -0.035 0.000 2.885 129 T HA 0.801 5.151 4.350 0.000 0.000 0.285 129 T C -0.166 174.476 174.700 -0.098 0.000 1.019 129 T CA 0.228 62.299 62.100 -0.049 0.000 1.010 129 T CB 2.255 71.097 68.868 -0.043 0.000 1.022 129 T HN 1.533 nan 8.240 nan 0.000 0.466 130 A N 1.636 124.380 122.820 -0.126 0.000 2.357 130 A HA 0.701 5.021 4.320 0.000 0.000 0.295 130 A C -0.229 177.230 177.584 -0.209 0.000 1.121 130 A CA -0.728 51.158 52.037 -0.250 0.000 0.742 130 A CB 1.055 19.794 19.000 -0.434 0.000 1.181 130 A HN 0.638 nan 8.150 nan 0.000 0.454 131 S N 1.213 116.797 115.700 -0.193 0.000 2.433 131 S HA 0.541 5.011 4.470 0.000 0.000 0.310 131 S C -0.240 174.287 174.600 -0.122 0.000 1.097 131 S CA -0.413 57.707 58.200 -0.134 0.000 1.103 131 S CB 1.155 64.308 63.200 -0.079 0.000 0.992 131 S HN 0.598 nan 8.310 nan 0.000 0.469 132 V N 4.391 124.236 119.914 -0.115 0.000 2.398 132 V HA 0.502 4.622 4.120 0.000 0.000 0.286 132 V C -0.249 175.949 176.094 0.173 0.000 1.026 132 V CA -0.674 61.629 62.300 0.005 0.000 0.868 132 V CB 1.569 33.336 31.823 -0.093 0.000 0.982 132 V HN 0.622 nan 8.190 nan 0.000 0.443 133 V N 3.867 124.006 119.914 0.374 0.000 2.495 133 V HA 0.416 4.536 4.120 0.000 0.000 0.298 133 V C -0.200 176.266 176.094 0.621 0.000 1.031 133 V CA -0.483 62.096 62.300 0.464 0.000 0.871 133 V CB 1.789 33.791 31.823 0.299 0.000 0.988 133 V HN 1.017 nan 8.190 nan 0.000 0.432 134 c N 6.947 125.879 118.600 0.555 0.000 2.322 134 c HA 0.672 5.242 4.570 0.000 0.000 0.324 134 c C -0.419 173.829 174.090 0.264 0.000 1.284 134 c CA -0.564 55.954 56.329 0.315 0.000 1.606 134 c CB 0.059 42.535 42.510 -0.058 0.000 2.251 134 c HN 0.938 nan 8.230 nan 0.000 0.502 135 L N 6.136 127.540 121.223 0.303 0.000 2.307 135 L HA 0.650 4.990 4.340 0.000 0.000 0.284 135 L C -1.351 175.654 176.870 0.226 0.000 1.023 135 L CA -0.624 54.406 54.840 0.317 0.000 0.810 135 L CB 1.517 43.869 42.059 0.488 0.000 1.231 135 L HN 0.628 nan 8.230 nan 0.000 0.423 136 L N 4.938 126.273 121.223 0.186 0.000 2.294 136 L HA 0.415 4.755 4.340 0.000 0.000 0.283 136 L C -0.323 176.745 176.870 0.330 0.000 1.015 136 L CA -0.096 54.810 54.840 0.111 0.000 0.831 136 L CB 1.239 43.195 42.059 -0.172 0.000 1.217 136 L HN 0.475 nan 8.230 nan 0.000 0.420 137 N N 2.343 121.233 118.700 0.317 0.000 2.421 137 N HA 0.333 5.073 4.740 0.000 0.000 0.285 137 N C -0.634 175.067 175.510 0.319 0.000 1.027 137 N CA -0.366 52.884 53.050 0.333 0.000 0.918 137 N CB 0.625 39.318 38.487 0.343 0.000 1.152 137 N HN 0.443 nan 8.380 nan 0.000 0.485 138 N N 1.325 120.172 118.700 0.245 0.000 2.608 138 N HA -0.217 4.523 4.740 0.000 0.000 0.273 138 N C -1.545 174.083 175.510 0.197 0.000 1.133 138 N CA 1.058 54.190 53.050 0.137 0.000 0.726 138 N CB -1.228 37.323 38.487 0.107 0.000 0.890 138 N HN 0.478 nan 8.380 nan 0.000 0.548 139 F N -1.146 118.860 119.950 0.093 0.000 2.664 139 F HA 0.868 5.395 4.527 0.000 0.000 0.329 139 F C -0.775 175.217 175.800 0.320 0.000 1.090 139 F CA -1.364 56.685 58.000 0.081 0.000 0.978 139 F CB 1.468 40.345 39.000 -0.205 0.000 1.378 139 F HN 0.042 nan 8.300 nan 0.000 0.495 140 Y N 1.439 121.994 120.300 0.425 0.000 2.465 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.323 140 Y C -2.999 173.168 175.900 0.445 0.000 1.191 140 Y CA -1.834 56.500 58.100 0.390 0.000 1.082 140 Y CB 2.212 40.791 38.460 0.199 0.000 1.334 140 Y HN 0.549 nan 8.280 nan 0.000 0.449 141 P HA 0.206 nan 4.420 nan 0.000 0.289 141 P C 0.244 177.440 177.300 -0.174 0.000 1.299 141 P CA -0.097 62.541 63.100 -0.769 0.000 0.766 141 P CB 1.104 32.444 31.700 -0.601 0.000 1.226 142 R N -0.346 119.854 120.500 -0.499 0.000 2.081 142 R HA -0.120 4.220 4.340 0.000 0.000 0.235 142 R C 0.095 176.382 176.300 -0.021 0.000 1.131 142 R CA 1.274 57.045 56.100 -0.549 0.000 0.960 142 R CB -0.483 29.228 30.300 -0.982 0.000 0.856 142 R HN 0.464 nan 8.270 nan 0.000 0.436 143 E N 0.282 120.429 120.200 -0.089 0.000 2.480 143 E HA 0.143 4.493 4.350 0.000 0.000 0.258 143 E C -0.848 175.769 176.600 0.028 0.000 0.984 143 E CA 0.651 57.023 56.400 -0.048 0.000 0.930 143 E CB 1.193 30.832 29.700 -0.102 0.000 0.936 143 E HN 0.408 nan 8.360 nan 0.000 0.466 144 A N 3.461 126.288 122.820 0.012 0.000 2.594 144 A HA 0.727 5.047 4.320 0.000 0.000 0.291 144 A C -1.082 176.469 177.584 -0.055 0.000 1.105 144 A CA -0.853 51.173 52.037 -0.019 0.000 0.694 144 A CB 1.562 20.491 19.000 -0.119 0.000 1.291 144 A HN 0.400 nan 8.150 nan 0.000 0.410 145 K N 0.892 121.245 120.400 -0.078 0.000 2.604 145 K HA 0.576 4.896 4.320 0.000 0.000 0.247 145 K C -1.764 174.767 176.600 -0.116 0.000 0.956 145 K CA -0.232 56.008 56.287 -0.079 0.000 0.896 145 K CB 1.670 34.131 32.500 -0.066 0.000 1.131 145 K HN 0.477 nan 8.250 nan 0.000 0.440 146 V N 4.095 123.932 119.914 -0.129 0.000 2.394 146 V HA 0.341 4.461 4.120 0.000 0.000 0.282 146 V C -0.343 175.623 176.094 -0.214 0.000 1.031 146 V CA -0.651 61.523 62.300 -0.211 0.000 0.881 146 V CB 1.489 33.168 31.823 -0.239 0.000 0.982 146 V HN 0.717 nan 8.190 nan 0.000 0.451 147 Q N 2.997 122.641 119.800 -0.260 0.000 2.337 147 Q HA 0.426 4.766 4.340 0.000 0.000 0.266 147 Q C -1.533 174.327 176.000 -0.233 0.000 1.023 147 Q CA -0.381 55.320 55.803 -0.169 0.000 0.829 147 Q CB 2.371 31.051 28.738 -0.097 0.000 1.306 147 Q HN 0.754 nan 8.270 nan 0.000 0.449 148 W N 3.055 124.353 121.300 -0.004 0.000 2.283 148 W HA 0.368 5.028 4.660 0.000 0.000 0.317 148 W C -0.167 176.331 176.519 -0.035 0.000 1.042 148 W CA -0.573 56.772 57.345 -0.000 0.000 1.348 148 W CB 0.980 30.458 29.460 0.030 0.000 1.216 148 W HN 0.229 nan 8.180 nan 0.000 0.404 149 K N 2.426 122.938 120.400 0.187 0.000 2.227 149 K HA 0.472 4.792 4.320 0.000 0.000 0.280 149 K C -0.764 175.835 176.600 -0.002 0.000 1.041 149 K CA -0.470 55.847 56.287 0.051 0.000 0.905 149 K CB 1.334 33.824 32.500 -0.018 0.000 1.068 149 K HN 0.132 nan 8.250 nan 0.000 0.470 150 V N 4.119 123.955 119.914 -0.129 0.000 2.409 150 V HA 0.079 4.199 4.120 0.000 0.000 0.290 150 V C -0.554 175.286 176.094 -0.423 0.000 1.017 150 V CA -0.801 61.280 62.300 -0.364 0.000 0.841 150 V CB 1.354 32.956 31.823 -0.369 0.000 1.003 150 V HN 0.882 nan 8.190 nan 0.000 0.426 151 D N 4.296 124.441 120.400 -0.426 0.000 2.697 151 D HA -0.237 4.403 4.640 0.000 0.000 0.235 151 D C 0.910 177.088 176.300 -0.205 0.000 1.167 151 D CA 1.367 55.187 54.000 -0.299 0.000 0.656 151 D CB -0.812 39.792 40.800 -0.327 0.000 1.025 151 D HN 0.998 nan 8.370 nan 0.000 0.419 152 N N -2.389 116.215 118.700 -0.160 0.000 2.741 152 N HA -0.256 4.484 4.740 0.000 0.000 0.250 152 N C -0.224 175.229 175.510 -0.095 0.000 1.115 152 N CA 0.721 53.708 53.050 -0.106 0.000 0.724 152 N CB -0.527 37.910 38.487 -0.084 0.000 1.090 152 N HN 0.445 nan 8.380 nan 0.000 0.558 153 A N 0.754 123.506 122.820 -0.114 0.000 2.343 153 A HA 0.655 4.975 4.320 0.000 0.000 0.316 153 A C 0.254 177.811 177.584 -0.044 0.000 1.104 153 A CA -0.734 51.252 52.037 -0.086 0.000 0.768 153 A CB 1.038 19.966 19.000 -0.120 0.000 1.213 153 A HN 0.345 nan 8.150 nan 0.000 0.456 154 L N 0.682 121.894 121.223 -0.017 0.000 2.467 154 L HA 0.525 4.865 4.340 0.000 0.000 0.270 154 L C -0.235 176.654 176.870 0.032 0.000 1.205 154 L CA -0.051 54.799 54.840 0.018 0.000 0.828 154 L CB 0.468 42.533 42.059 0.011 0.000 1.101 154 L HN 0.586 nan 8.230 nan 0.000 0.479 155 Q N 1.946 121.792 119.800 0.077 0.000 2.348 155 Q HA 0.592 4.932 4.340 0.000 0.000 0.271 155 Q C -1.153 174.894 176.000 0.078 0.000 1.067 155 Q CA -0.462 55.389 55.803 0.080 0.000 0.839 155 Q CB 2.081 30.891 28.738 0.120 0.000 1.354 155 Q HN 0.885 nan 8.270 nan 0.000 0.447 156 S N -1.710 114.025 115.700 0.058 0.000 2.750 156 S HA 0.601 5.071 4.470 0.000 0.000 0.276 156 S C 0.266 174.893 174.600 0.045 0.000 1.165 156 S CA -0.260 57.971 58.200 0.051 0.000 1.047 156 S CB 1.083 64.305 63.200 0.036 0.000 1.056 156 S HN 0.994 nan 8.310 nan 0.000 0.481 157 G N 3.143 111.975 108.800 0.053 0.000 2.289 157 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 157 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 157 G C 0.041 174.964 174.900 0.037 0.000 1.089 157 G CA 0.335 45.461 45.100 0.044 0.000 0.939 157 G HN 1.590 nan 8.290 nan 0.000 0.499 158 N N -2.282 116.443 118.700 0.041 0.000 1.997 158 N HA 0.284 5.024 4.740 0.000 0.000 0.225 158 N C 0.282 175.793 175.510 0.002 0.000 1.383 158 N CA 0.381 53.441 53.050 0.017 0.000 0.770 158 N CB 0.530 39.019 38.487 0.005 0.000 1.178 158 N HN 0.706 nan 8.380 nan 0.000 0.515 159 S N -0.419 115.315 115.700 0.056 0.000 2.600 159 S HA 0.559 5.029 4.470 0.000 0.000 0.300 159 S C -0.951 173.728 174.600 0.132 0.000 1.087 159 S CA -0.591 57.670 58.200 0.101 0.000 0.965 159 S CB 2.387 65.750 63.200 0.271 0.000 1.089 159 S HN 0.211 nan 8.310 nan 0.000 0.496 160 Q N 0.244 120.134 119.800 0.150 0.000 2.315 160 Q HA 0.439 4.779 4.340 0.000 0.000 0.273 160 Q C -1.511 174.577 176.000 0.147 0.000 1.053 160 Q CA -0.467 55.410 55.803 0.123 0.000 0.817 160 Q CB 2.796 31.584 28.738 0.083 0.000 1.326 160 Q HN 0.773 nan 8.270 nan 0.000 0.423 161 E N 0.530 120.803 120.200 0.122 0.000 2.202 161 E HA 0.557 4.907 4.350 0.000 0.000 0.272 161 E C -1.258 175.403 176.600 0.103 0.000 0.951 161 E CA -0.372 56.101 56.400 0.121 0.000 0.813 161 E CB 2.154 31.916 29.700 0.103 0.000 1.151 161 E HN 0.282 nan 8.360 nan 0.000 0.398 162 S N 1.341 117.108 115.700 0.111 0.000 2.536 162 S HA 0.572 5.042 4.470 0.000 0.000 0.287 162 S C -1.400 173.273 174.600 0.122 0.000 1.101 162 S CA -0.667 57.593 58.200 0.102 0.000 0.950 162 S CB 1.154 64.408 63.200 0.090 0.000 1.056 162 S HN 0.228 nan 8.310 nan 0.000 0.481 163 V N 3.220 123.203 119.914 0.116 0.000 2.540 163 V HA 0.464 4.584 4.120 0.000 0.000 0.302 163 V C 0.738 176.916 176.094 0.139 0.000 1.035 163 V CA -0.809 61.575 62.300 0.140 0.000 0.873 163 V CB 1.564 33.458 31.823 0.117 0.000 0.992 163 V HN 0.902 nan 8.190 nan 0.000 0.428 164 T N 2.925 117.568 114.554 0.148 0.000 2.903 164 T HA 0.121 4.471 4.350 0.000 0.000 0.314 164 T C 0.252 175.051 174.700 0.165 0.000 1.078 164 T CA 0.153 62.329 62.100 0.127 0.000 1.114 164 T CB 0.574 69.497 68.868 0.091 0.000 0.987 164 T HN 0.801 nan 8.240 nan 0.000 0.548 165 E N 1.713 121.992 120.200 0.132 0.000 2.408 165 E HA 0.084 4.434 4.350 0.000 0.000 0.259 165 E C 0.208 176.818 176.600 0.017 0.000 1.110 165 E CA 0.127 56.617 56.400 0.151 0.000 0.929 165 E CB 0.377 30.184 29.700 0.178 0.000 0.971 165 E HN 0.500 nan 8.360 nan 0.000 0.438 166 Q N 1.657 121.386 119.800 -0.117 0.000 2.300 166 Q HA -0.060 4.280 4.340 0.000 0.000 0.280 166 Q C -0.176 175.737 176.000 -0.144 0.000 1.033 166 Q CA 0.299 55.839 55.803 -0.439 0.000 0.903 166 Q CB 0.528 28.822 28.738 -0.741 0.000 1.195 166 Q HN 0.494 nan 8.270 nan 0.000 0.386 167 D N 0.925 121.206 120.400 -0.198 0.000 2.400 167 D HA -0.040 4.600 4.640 0.000 0.000 0.238 167 D C 0.447 176.734 176.300 -0.022 0.000 1.157 167 D CA 0.156 54.109 54.000 -0.080 0.000 0.889 167 D CB 1.052 41.794 40.800 -0.096 0.000 1.199 167 D HN 0.568 nan 8.370 nan 0.000 0.436 168 S N 3.743 119.450 115.700 0.010 0.000 2.345 168 S HA -0.145 4.325 4.470 0.000 0.000 0.220 168 S C 1.673 176.278 174.600 0.008 0.000 1.031 168 S CA 0.763 58.979 58.200 0.028 0.000 0.996 168 S CB 0.007 63.221 63.200 0.023 0.000 0.882 168 S HN 0.555 nan 8.310 nan 0.000 0.445 169 K N 1.597 121.993 120.400 -0.006 0.000 2.044 169 K HA -0.009 4.311 4.320 0.000 0.000 0.204 169 K C 0.899 177.483 176.600 -0.027 0.000 1.045 169 K CA 1.504 57.784 56.287 -0.011 0.000 0.951 169 K CB -0.382 32.115 32.500 -0.006 0.000 0.738 169 K HN 0.540 nan 8.250 nan 0.000 0.443 170 D N -0.420 119.954 120.400 -0.043 0.000 2.469 170 D HA 0.057 4.697 4.640 0.000 0.000 0.215 170 D C -0.259 175.972 176.300 -0.115 0.000 1.154 170 D CA -0.082 53.880 54.000 -0.062 0.000 0.832 170 D CB 0.437 41.214 40.800 -0.039 0.000 1.008 170 D HN 0.005 nan 8.370 nan 0.000 0.506 171 S N -0.840 114.778 115.700 -0.138 0.000 3.521 171 S HA -0.222 4.248 4.470 0.000 0.000 0.328 171 S C 0.663 175.074 174.600 -0.314 0.000 1.165 171 S CA 1.064 59.124 58.200 -0.233 0.000 0.941 171 S CB -3.058 59.995 63.200 -0.245 0.000 0.951 171 S HN 0.801 nan 8.310 nan 0.000 0.539 172 T N -1.275 113.136 114.554 -0.238 0.000 2.874 172 T HA 0.674 5.024 4.350 0.000 0.000 0.281 172 T C 0.061 174.509 174.700 -0.420 0.000 0.994 172 T CA -0.658 61.312 62.100 -0.217 0.000 1.015 172 T CB 0.720 69.537 68.868 -0.085 0.000 1.028 172 T HN 0.217 nan 8.240 nan 0.000 0.523 173 Y N -0.284 119.785 120.300 -0.385 0.000 2.458 173 Y HA 0.624 5.174 4.550 0.000 0.000 0.322 173 Y C 0.928 176.471 175.900 -0.595 0.000 1.259 173 Y CA -0.720 57.058 58.100 -0.536 0.000 1.302 173 Y CB 1.760 39.773 38.460 -0.744 0.000 1.314 173 Y HN 0.723 nan 8.280 nan 0.000 0.509 174 S N 0.963 116.609 115.700 -0.090 0.000 2.564 174 S HA 0.656 5.126 4.470 0.000 0.000 0.274 174 S C -1.851 172.946 174.600 0.327 0.000 1.124 174 S CA -0.748 57.560 58.200 0.180 0.000 0.869 174 S CB 1.774 65.067 63.200 0.156 0.000 1.105 174 S HN 0.534 nan 8.310 nan 0.000 0.472 175 L N 2.543 124.046 121.223 0.467 0.000 2.431 175 L HA 0.751 5.091 4.340 0.000 0.000 0.266 175 L C -0.658 176.347 176.870 0.224 0.000 0.978 175 L CA -0.240 54.797 54.840 0.328 0.000 0.822 175 L CB 1.969 44.241 42.059 0.355 0.000 1.310 175 L HN 0.742 nan 8.230 nan 0.000 0.409 176 S N 2.412 118.221 115.700 0.182 0.000 2.451 176 S HA 0.634 5.104 4.470 0.000 0.000 0.301 176 S C -0.608 174.098 174.600 0.177 0.000 1.116 176 S CA -0.533 57.774 58.200 0.177 0.000 1.093 176 S CB 1.746 65.038 63.200 0.153 0.000 1.017 176 S HN 0.607 nan 8.310 nan 0.000 0.482 177 S N 2.430 118.257 115.700 0.212 0.000 2.449 177 S HA 0.637 5.107 4.470 0.000 0.000 0.310 177 S C -0.789 174.101 174.600 0.483 0.000 1.096 177 S CA -0.470 57.909 58.200 0.298 0.000 1.095 177 S CB 0.751 64.072 63.200 0.200 0.000 1.007 177 S HN 0.827 nan 8.310 nan 0.000 0.474 178 T N 5.481 120.265 114.554 0.385 0.000 2.791 178 T HA 0.399 4.749 4.350 0.000 0.000 0.288 178 T C -0.747 174.011 174.700 0.096 0.000 0.999 178 T CA -0.391 61.862 62.100 0.255 0.000 0.952 178 T CB 0.859 69.808 68.868 0.135 0.000 0.938 178 T HN 0.512 nan 8.240 nan 0.000 0.444 179 L N 4.737 125.836 121.223 -0.206 0.000 2.275 179 L HA 0.585 4.925 4.340 0.000 0.000 0.288 179 L C -0.067 176.632 176.870 -0.286 0.000 1.046 179 L CA 0.103 54.621 54.840 -0.536 0.000 0.805 179 L CB 0.884 42.090 42.059 -1.421 0.000 1.193 179 L HN 0.682 nan 8.230 nan 0.000 0.426 180 T N 4.794 119.245 114.554 -0.171 0.000 2.809 180 T HA 0.724 5.074 4.350 0.000 0.000 0.284 180 T C -0.214 174.451 174.700 -0.059 0.000 0.992 180 T CA -0.593 61.449 62.100 -0.097 0.000 0.957 180 T CB 0.974 69.809 68.868 -0.054 0.000 0.942 180 T HN 0.444 nan 8.240 nan 0.000 0.439 181 L N 1.315 122.518 121.223 -0.034 0.000 2.194 181 L HA 0.754 5.094 4.340 0.000 0.000 0.248 181 L C 0.518 177.401 176.870 0.021 0.000 1.071 181 L CA -1.337 53.517 54.840 0.023 0.000 0.901 181 L CB 1.738 43.857 42.059 0.100 0.000 1.497 181 L HN 0.767 nan 8.230 nan 0.000 0.442 182 S N -1.165 114.564 115.700 0.050 0.000 2.652 182 S HA 0.270 4.740 4.470 0.000 0.000 0.270 182 S C 0.627 175.274 174.600 0.078 0.000 1.243 182 S CA -0.554 57.671 58.200 0.042 0.000 0.999 182 S CB 1.536 64.757 63.200 0.036 0.000 0.973 182 S HN 0.643 nan 8.310 nan 0.000 0.544 183 K N 0.678 121.113 120.400 0.059 0.000 2.001 183 K HA -0.089 4.231 4.320 0.000 0.000 0.208 183 K C 2.188 178.863 176.600 0.125 0.000 1.048 183 K CA 1.429 57.775 56.287 0.098 0.000 0.932 183 K CB -0.999 31.533 32.500 0.053 0.000 0.715 183 K HN 0.810 nan 8.250 nan 0.000 0.437 184 A N 0.992 123.852 122.820 0.066 0.000 2.019 184 A HA -0.174 4.146 4.320 0.000 0.000 0.219 184 A C 1.665 179.257 177.584 0.014 0.000 1.164 184 A CA 1.999 54.057 52.037 0.035 0.000 0.644 184 A CB -0.373 18.636 19.000 0.015 0.000 0.805 184 A HN 0.414 nan 8.150 nan 0.000 0.449 185 D N -2.665 117.763 120.400 0.047 0.000 2.271 185 D HA -0.023 4.617 4.640 0.000 0.000 0.206 185 D C 1.540 177.901 176.300 0.102 0.000 0.967 185 D CA 0.711 54.727 54.000 0.027 0.000 0.867 185 D CB -0.153 40.691 40.800 0.074 0.000 0.960 185 D HN 0.529 nan 8.370 nan 0.000 0.509 186 Y N 1.382 121.725 120.300 0.072 0.000 2.263 186 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 186 Y C 1.794 177.787 175.900 0.155 0.000 1.130 186 Y CA 1.286 59.483 58.100 0.161 0.000 1.179 186 Y CB 0.168 38.661 38.460 0.055 0.000 0.998 186 Y HN -0.101 nan 8.280 nan 0.000 0.532 187 E N 0.848 121.058 120.200 0.018 0.000 2.150 187 E HA -0.175 4.175 4.350 0.000 0.000 0.193 187 E C 1.537 178.067 176.600 -0.115 0.000 0.985 187 E CA 1.401 57.759 56.400 -0.071 0.000 0.814 187 E CB -0.174 29.542 29.700 0.028 0.000 0.752 187 E HN 0.672 nan 8.360 nan 0.000 0.466 188 K N 0.278 120.580 120.400 -0.163 0.000 2.458 188 K HA 0.074 4.394 4.320 0.000 0.000 0.194 188 K C 0.170 176.581 176.600 -0.314 0.000 1.024 188 K CA 0.294 56.437 56.287 -0.240 0.000 1.108 188 K CB 0.046 32.376 32.500 -0.283 0.000 0.846 188 K HN 0.127 nan 8.250 nan 0.000 0.518 189 H N -0.692 118.343 119.070 -0.058 0.000 2.834 189 H HA 0.308 4.864 4.556 0.000 0.000 0.369 189 H C -0.144 175.129 175.328 -0.092 0.000 1.174 189 H CA -1.173 54.809 56.048 -0.111 0.000 1.165 189 H CB 2.339 31.990 29.762 -0.184 0.000 1.820 189 H HN -0.138 nan 8.280 nan 0.000 0.558 190 K N 0.160 120.548 120.400 -0.019 0.000 2.378 190 K HA 0.209 4.529 4.320 0.000 0.000 0.222 190 K C -0.351 176.228 176.600 -0.035 0.000 1.178 190 K CA -0.043 56.250 56.287 0.011 0.000 0.827 190 K CB 0.564 33.063 32.500 -0.001 0.000 1.412 190 K HN 0.115 nan 8.250 nan 0.000 0.443 191 V N 3.002 122.798 119.914 -0.197 0.000 2.455 191 V HA 0.108 4.228 4.120 0.000 0.000 0.273 191 V C -1.143 174.680 176.094 -0.451 0.000 1.045 191 V CA 0.029 62.202 62.300 -0.211 0.000 0.976 191 V CB 0.001 31.729 31.823 -0.158 0.000 0.993 191 V HN 0.185 nan 8.190 nan 0.000 0.475 192 Y N 3.601 123.697 120.300 -0.339 0.000 2.345 192 Y HA 0.688 5.238 4.550 0.000 0.000 0.331 192 Y C 0.349 176.088 175.900 -0.269 0.000 0.959 192 Y CA -0.438 57.459 58.100 -0.338 0.000 1.204 192 Y CB 1.725 39.842 38.460 -0.572 0.000 1.135 192 Y HN 0.673 nan 8.280 nan 0.000 0.477 193 A N 2.143 124.996 122.820 0.055 0.000 2.355 193 A HA 0.637 4.957 4.320 0.000 0.000 0.317 193 A C -1.244 176.380 177.584 0.067 0.000 1.094 193 A CA -0.721 51.334 52.037 0.029 0.000 0.764 193 A CB 0.906 19.882 19.000 -0.039 0.000 1.230 193 A HN 0.837 nan 8.150 nan 0.000 0.448 194 c N 2.561 121.090 118.600 -0.119 0.000 2.271 194 c HA 0.660 5.230 4.570 0.000 0.000 0.323 194 c C -0.032 173.874 174.090 -0.306 0.000 1.245 194 c CA -0.365 55.690 56.329 -0.457 0.000 1.548 194 c CB -0.624 41.505 42.510 -0.634 0.000 2.214 194 c HN 0.923 nan 8.230 nan 0.000 0.477 195 E N 4.254 124.283 120.200 -0.285 0.000 2.174 195 E HA 0.582 4.932 4.350 0.000 0.000 0.282 195 E C -1.177 175.297 176.600 -0.211 0.000 0.992 195 E CA -0.350 55.933 56.400 -0.196 0.000 0.803 195 E CB 1.257 30.877 29.700 -0.133 0.000 1.090 195 E HN 0.647 nan 8.360 nan 0.000 0.396 196 V N 4.319 124.126 119.914 -0.179 0.000 2.409 196 V HA 0.294 4.414 4.120 0.000 0.000 0.291 196 V C -0.129 175.893 176.094 -0.121 0.000 1.020 196 V CA -0.602 61.594 62.300 -0.174 0.000 0.848 196 V CB 1.871 33.574 31.823 -0.200 0.000 0.990 196 V HN 0.730 nan 8.190 nan 0.000 0.430 197 T N 4.338 118.831 114.554 -0.102 0.000 2.779 197 T HA 0.619 4.969 4.350 0.000 0.000 0.280 197 T C -1.021 173.664 174.700 -0.024 0.000 0.987 197 T CA -0.222 61.840 62.100 -0.063 0.000 0.966 197 T CB 0.511 69.340 68.868 -0.066 0.000 0.933 197 T HN 0.874 nan 8.240 nan 0.000 0.442 198 H N 1.011 120.007 119.070 -0.122 0.000 3.046 198 H HA 0.304 4.860 4.556 0.000 0.000 0.361 198 H C 0.709 175.999 175.328 -0.064 0.000 1.235 198 H CA -0.534 55.444 56.048 -0.117 0.000 1.146 198 H CB 1.641 31.298 29.762 -0.176 0.000 1.859 198 H HN 0.497 nan 8.280 nan 0.000 0.548 199 Q N 2.251 121.682 119.800 -0.615 0.000 2.170 199 Q HA -0.065 4.275 4.340 0.000 0.000 0.203 199 Q C 1.419 177.369 176.000 -0.084 0.000 0.976 199 Q CA 1.741 57.356 55.803 -0.313 0.000 0.858 199 Q CB -0.218 28.316 28.738 -0.340 0.000 0.907 199 Q HN 0.914 nan 8.270 nan 0.000 0.433 200 G N 0.152 109.026 108.800 0.123 0.000 2.598 200 G HA2 -0.009 3.951 3.960 0.000 0.000 0.215 200 G HA3 -0.009 3.951 3.960 0.000 0.000 0.215 200 G C 0.251 175.245 174.900 0.157 0.000 1.131 200 G CA -0.069 45.177 45.100 0.243 0.000 0.785 200 G HN 0.116 nan 8.290 nan 0.000 0.539 201 L N 0.664 121.967 121.223 0.134 0.000 2.289 201 L HA 0.391 4.731 4.340 0.000 0.000 0.285 201 L C 1.658 178.539 176.870 0.018 0.000 1.049 201 L CA -0.216 54.656 54.840 0.054 0.000 0.804 201 L CB 1.538 43.617 42.059 0.033 0.000 1.195 201 L HN 0.055 nan 8.230 nan 0.000 0.428 202 S N 1.745 117.449 115.700 0.006 0.000 2.406 202 S HA 0.013 4.483 4.470 0.000 0.000 0.228 202 S C 0.757 175.349 174.600 -0.014 0.000 1.020 202 S CA 1.029 59.227 58.200 -0.004 0.000 0.965 202 S CB 0.108 63.305 63.200 -0.004 0.000 0.798 202 S HN 0.644 nan 8.310 nan 0.000 0.488 203 S N 0.647 116.336 115.700 -0.019 0.000 2.543 203 S HA 0.585 5.055 4.470 0.000 0.000 0.271 203 S C -3.136 171.442 174.600 -0.037 0.000 1.148 203 S CA -1.345 56.839 58.200 -0.028 0.000 0.914 203 S CB 1.244 64.428 63.200 -0.027 0.000 1.096 203 S HN 0.098 nan 8.310 nan 0.000 0.471 204 P HA 0.046 nan 4.420 nan 0.000 0.259 204 P C -1.075 176.184 177.300 -0.068 0.000 1.163 204 P CA -0.018 63.048 63.100 -0.058 0.000 0.760 204 P CB 0.254 31.918 31.700 -0.059 0.000 0.762 205 V N 4.880 124.743 119.914 -0.085 0.000 2.383 205 V HA 0.201 4.321 4.120 0.000 0.000 0.275 205 V C 0.505 176.530 176.094 -0.114 0.000 1.036 205 V CA 0.044 62.287 62.300 -0.096 0.000 0.889 205 V CB 1.485 33.244 31.823 -0.106 0.000 0.985 205 V HN 0.486 nan 8.190 nan 0.000 0.459 206 T N 5.682 120.177 114.554 -0.099 0.000 2.749 206 T HA 0.440 4.790 4.350 0.000 0.000 0.287 206 T C -0.269 174.377 174.700 -0.091 0.000 0.970 206 T CA -0.506 61.533 62.100 -0.101 0.000 0.980 206 T CB 0.892 69.712 68.868 -0.080 0.000 0.924 206 T HN 0.455 nan 8.240 nan 0.000 0.456 207 K N 2.617 122.959 120.400 -0.097 0.000 2.358 207 K HA 0.605 4.925 4.320 0.000 0.000 0.260 207 K C -0.284 176.311 176.600 -0.009 0.000 0.956 207 K CA -0.445 55.805 56.287 -0.061 0.000 0.834 207 K CB 1.001 33.450 32.500 -0.086 0.000 1.102 207 K HN 0.717 nan 8.250 nan 0.000 0.431 208 S N 1.870 117.581 115.700 0.018 0.000 2.811 208 S HA 0.871 5.341 4.470 0.000 0.000 0.311 208 S C -0.841 173.835 174.600 0.126 0.000 1.152 208 S CA -0.817 57.381 58.200 -0.003 0.000 0.864 208 S CB 0.906 64.074 63.200 -0.054 0.000 1.226 208 S HN 0.433 nan 8.310 nan 0.000 0.541 209 F N -1.644 118.386 119.950 0.134 0.000 2.741 209 F HA 0.737 5.264 4.527 0.000 0.000 0.313 209 F C -1.597 174.287 175.800 0.140 0.000 1.153 209 F CA -1.160 56.909 58.000 0.115 0.000 0.931 209 F CB 0.547 39.612 39.000 0.109 0.000 1.335 209 F HN 0.489 nan 8.300 nan 0.000 0.460 210 N N 1.502 120.454 118.700 0.419 0.000 2.419 210 N HA 0.419 5.159 4.740 0.000 0.000 0.277 210 N C -0.568 175.166 175.510 0.373 0.000 1.006 210 N CA -0.660 52.568 53.050 0.297 0.000 0.923 210 N CB 1.593 40.181 38.487 0.167 0.000 1.140 210 N HN 0.668 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.697 120.500 0.328 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.253 56.100 0.255 0.000 0.921 211 R CB 0.000 30.403 30.300 0.172 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535