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 3bvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFXXXXX DATA SEQUENCE XXXXXXGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.618 176.600 0.029 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.712 29.700 0.019 0.000 0.812 2 S N 0.550 116.280 115.700 0.050 0.000 2.559 2 S HA -0.027 4.452 4.470 0.015 0.000 0.282 2 S C 0.105 174.746 174.600 0.068 0.000 1.336 2 S CA -0.293 57.955 58.200 0.079 0.000 1.037 2 S CB 0.179 63.435 63.200 0.093 0.000 0.853 2 S HN 0.552 nan 8.310 nan 0.000 0.523 3 Q N 2.893 122.742 119.800 0.083 0.000 2.274 3 Q HA 0.101 4.450 4.340 0.015 0.000 0.280 3 Q C -2.228 173.866 176.000 0.156 0.000 1.047 3 Q CA -1.433 54.413 55.803 0.072 0.000 0.907 3 Q CB 0.259 28.991 28.738 -0.010 0.000 1.171 3 Q HN 0.293 nan 8.270 nan 0.000 0.381 4 P HA 0.025 nan 4.420 nan 0.000 0.269 4 P C -0.832 176.621 177.300 0.256 0.000 1.215 4 P CA -0.105 63.079 63.100 0.140 0.000 0.780 4 P CB 0.572 32.322 31.700 0.083 0.000 0.898 5 D N 1.636 122.071 120.400 0.058 0.000 2.361 5 D HA 0.189 4.838 4.640 0.015 0.000 0.239 5 D C -2.044 173.988 176.300 -0.448 0.000 1.200 5 D CA -1.122 52.740 54.000 -0.229 0.000 0.915 5 D CB -0.870 39.757 40.800 -0.288 0.000 1.170 5 D HN 0.221 nan 8.370 nan 0.000 0.444 6 P HA 0.099 nan 4.420 nan 0.000 0.267 6 P C -0.419 176.578 177.300 -0.506 0.000 1.205 6 P CA 0.072 62.554 63.100 -1.030 0.000 0.765 6 P CB 0.509 31.212 31.700 -1.662 0.000 0.828 7 M N 6.214 125.658 119.600 -0.260 0.000 2.267 7 M HA 0.275 4.764 4.480 0.015 0.000 0.303 7 M C -1.079 175.130 176.300 -0.151 0.000 1.164 7 M CA -1.750 53.450 55.300 -0.165 0.000 1.060 7 M CB 0.290 32.843 32.600 -0.079 0.000 1.455 7 M HN 0.271 nan 8.290 nan 0.000 0.483 8 P HA -0.212 nan 4.420 nan 0.000 0.214 8 P C 0.350 177.629 177.300 -0.036 0.000 1.163 8 P CA 1.767 64.828 63.100 -0.065 0.000 0.889 8 P CB -0.361 31.318 31.700 -0.035 0.000 0.790 9 D N -1.042 119.350 120.400 -0.014 0.000 2.363 9 D HA -0.117 4.532 4.640 0.015 0.000 0.226 9 D C 1.193 177.510 176.300 0.029 0.000 1.020 9 D CA 0.453 54.463 54.000 0.018 0.000 0.892 9 D CB -0.932 39.884 40.800 0.027 0.000 0.900 9 D HN 0.118 nan 8.370 nan 0.000 0.531 10 D N 0.251 120.648 120.400 -0.005 0.000 2.183 10 D HA 0.018 4.666 4.640 0.015 0.000 0.203 10 D C 0.720 177.025 176.300 0.008 0.000 0.969 10 D CA 0.405 54.423 54.000 0.029 0.000 0.842 10 D CB 0.499 41.308 40.800 0.016 0.000 0.957 10 D HN 0.321 nan 8.370 nan 0.000 0.484 11 L N 1.207 122.406 121.223 -0.040 0.000 2.292 11 L HA 0.223 4.572 4.340 0.015 0.000 0.284 11 L C 0.326 177.247 176.870 0.085 0.000 1.065 11 L CA -0.504 54.320 54.840 -0.027 0.000 0.806 11 L CB 0.906 42.945 42.059 -0.033 0.000 1.175 11 L HN -0.044 nan 8.230 nan 0.000 0.431 12 H N 2.302 121.461 119.070 0.149 0.000 2.928 12 H HA 0.107 4.675 4.556 0.019 0.000 0.338 12 H C -0.502 174.898 175.328 0.120 0.000 1.047 12 H CA -0.069 56.059 56.048 0.134 0.000 1.435 12 H CB 0.635 30.482 29.762 0.141 0.000 1.428 12 H HN 0.406 nan 8.280 nan 0.000 0.590 13 K N 1.417 121.965 120.400 0.245 0.000 2.235 13 K HA 0.077 4.406 4.320 0.015 0.000 0.266 13 K C 0.885 177.592 176.600 0.179 0.000 0.980 13 K CA -0.345 56.049 56.287 0.179 0.000 0.849 13 K CB 1.566 34.150 32.500 0.140 0.000 1.098 13 K HN 0.691 nan 8.250 nan 0.000 0.445 14 S N 0.708 116.511 115.700 0.172 0.000 2.399 14 S HA -0.206 4.273 4.470 0.015 0.000 0.231 14 S C 1.857 176.571 174.600 0.189 0.000 1.022 14 S CA 1.623 59.937 58.200 0.191 0.000 0.983 14 S CB -0.342 62.965 63.200 0.179 0.000 0.803 14 S HN 0.641 nan 8.310 nan 0.000 0.480 15 S N 1.912 117.692 115.700 0.133 0.000 2.469 15 S HA -0.049 4.430 4.470 0.015 0.000 0.238 15 S C 1.282 175.935 174.600 0.088 0.000 0.998 15 S CA 0.803 59.059 58.200 0.094 0.000 0.957 15 S CB -0.596 62.647 63.200 0.070 0.000 0.764 15 S HN 0.756 nan 8.310 nan 0.000 0.514 16 E N 0.060 120.330 120.200 0.117 0.000 2.444 16 E HA 0.237 4.596 4.350 0.015 0.000 0.191 16 E C -0.691 175.995 176.600 0.143 0.000 1.041 16 E CA -0.326 56.136 56.400 0.103 0.000 0.883 16 E CB 0.114 29.875 29.700 0.103 0.000 1.024 16 E HN 0.638 nan 8.360 nan 0.000 0.470 17 F N 1.590 121.543 119.950 0.004 0.000 2.427 17 F HA 0.208 4.717 4.527 -0.029 0.000 0.348 17 F C 0.704 176.491 175.800 -0.021 0.000 1.125 17 F CA -0.624 57.366 58.000 -0.016 0.000 0.989 17 F CB 1.401 40.378 39.000 -0.037 0.000 1.165 17 F HN -0.179 nan 8.300 nan 0.000 0.442 18 T N 1.565 115.727 114.554 -0.652 0.000 3.040 18 T HA 0.393 4.752 4.350 0.015 0.000 0.266 18 T C 0.923 175.201 174.700 -0.702 0.000 1.005 18 T CA 0.186 61.965 62.100 -0.535 0.000 0.906 18 T CB -0.356 68.368 68.868 -0.240 0.000 1.082 18 T HN 0.660 nan 8.240 nan 0.000 0.531 19 G N 1.287 109.327 108.800 -1.268 0.000 2.486 19 G HA2 0.429 4.398 3.960 0.015 0.000 0.272 19 G HA3 0.429 4.398 3.960 0.015 0.000 0.272 19 G C -0.505 173.947 174.900 -0.748 0.000 1.426 19 G CA -0.431 44.155 45.100 -0.857 0.000 1.058 19 G HN 0.334 nan 8.290 nan 0.000 0.531 20 T N 0.913 115.333 114.554 -0.224 0.000 2.738 20 T HA 0.188 4.547 4.350 0.015 0.000 0.298 20 T C 1.180 175.856 174.700 -0.040 0.000 0.962 20 T CA -0.271 61.696 62.100 -0.222 0.000 0.972 20 T CB 1.342 70.027 68.868 -0.305 0.000 0.928 20 T HN 0.373 nan 8.240 nan 0.000 0.474 21 M N 3.416 122.989 119.600 -0.045 0.000 2.394 21 M HA 0.145 4.634 4.480 0.015 0.000 0.264 21 M C 2.175 178.342 176.300 -0.222 0.000 1.073 21 M CA 1.181 56.445 55.300 -0.059 0.000 1.111 21 M CB -0.625 32.005 32.600 0.049 0.000 1.401 21 M HN 0.724 nan 8.290 nan 0.000 0.448 22 G N 0.149 108.742 108.800 -0.345 0.000 2.499 22 G HA2 -0.253 3.716 3.960 0.015 0.000 0.221 22 G HA3 -0.253 3.716 3.960 0.015 0.000 0.221 22 G C 1.398 176.264 174.900 -0.057 0.000 1.109 22 G CA 0.979 45.981 45.100 -0.163 0.000 0.749 22 G HN 0.488 nan 8.290 nan 0.000 0.568 23 N N -0.308 118.322 118.700 -0.117 0.000 2.331 23 N HA -0.011 4.738 4.740 0.015 0.000 0.180 23 N C 1.971 177.469 175.510 -0.020 0.000 1.019 23 N CA 0.902 53.982 53.050 0.049 0.000 0.881 23 N CB -0.097 38.529 38.487 0.232 0.000 0.972 23 N HN 0.344 nan 8.380 nan 0.000 0.435 24 M N 1.264 120.573 119.600 -0.485 0.000 2.216 24 M HA 0.021 4.510 4.480 0.015 0.000 0.264 24 M C 1.967 178.047 176.300 -0.366 0.000 1.080 24 M CA 1.395 56.278 55.300 -0.695 0.000 1.153 24 M CB -0.189 31.616 32.600 -1.324 0.000 1.356 24 M HN -0.129 nan 8.290 nan 0.000 0.432 25 K N -0.979 119.271 120.400 -0.249 0.000 2.059 25 K HA -0.293 4.036 4.320 0.015 0.000 0.212 25 K C 2.129 178.827 176.600 0.162 0.000 1.050 25 K CA 2.282 58.636 56.287 0.112 0.000 0.927 25 K CB -0.770 31.846 32.500 0.193 0.000 0.714 25 K HN 0.477 nan 8.250 nan 0.000 0.447 26 Y N 1.441 121.740 120.300 -0.002 0.000 2.193 26 Y HA -0.224 4.353 4.550 0.045 0.000 0.285 26 Y C 1.596 177.331 175.900 -0.275 0.000 1.166 26 Y CA 1.777 59.835 58.100 -0.070 0.000 1.181 26 Y CB -0.208 38.218 38.460 -0.056 0.000 0.976 26 Y HN 0.079 nan 8.280 nan 0.000 0.520 27 L N -1.438 119.579 121.223 -0.343 0.000 2.275 27 L HA -0.203 4.146 4.340 0.015 0.000 0.215 27 L C 1.121 177.740 176.870 -0.419 0.000 1.119 27 L CA 1.335 55.880 54.840 -0.493 0.000 0.790 27 L CB -0.388 41.511 42.059 -0.268 0.000 0.919 27 L HN 0.294 nan 8.230 nan 0.000 0.443 28 Y N -2.805 117.563 120.300 0.114 0.000 2.448 28 Y HA 0.162 4.718 4.550 0.009 0.000 0.257 28 Y C 0.477 176.526 175.900 0.248 0.000 1.089 28 Y CA -1.019 57.236 58.100 0.258 0.000 1.245 28 Y CB 0.499 39.159 38.460 0.334 0.000 1.282 28 Y HN -0.078 nan 8.280 nan 0.000 0.529 29 D N 1.588 122.171 120.400 0.304 0.000 2.393 29 D HA 0.103 4.752 4.640 0.015 0.000 0.232 29 D C -0.448 175.984 176.300 0.221 0.000 1.192 29 D CA 0.195 54.345 54.000 0.249 0.000 0.882 29 D CB -0.053 40.871 40.800 0.208 0.000 1.038 29 D HN 0.162 nan 8.370 nan 0.000 0.499 30 D N 2.744 123.301 120.400 0.262 0.000 2.735 30 D HA -0.301 4.348 4.640 0.015 0.000 0.235 30 D C -1.411 174.993 176.300 0.174 0.000 1.175 30 D CA 1.007 55.153 54.000 0.244 0.000 0.683 30 D CB -1.278 39.620 40.800 0.164 0.000 1.008 30 D HN 0.597 nan 8.370 nan 0.000 0.416 31 H N 1.004 120.131 119.070 0.095 0.000 3.181 31 H HA 0.535 5.108 4.556 0.028 0.000 0.331 31 H C -1.308 174.041 175.328 0.037 0.000 0.988 31 H CA -0.604 55.395 56.048 -0.081 0.000 1.449 31 H CB 0.440 30.079 29.762 -0.204 0.000 1.749 31 H HN 0.186 nan 8.280 nan 0.000 0.501 32 Y N 1.496 121.539 120.300 -0.428 0.000 2.583 32 Y HA 0.447 5.005 4.550 0.014 0.000 0.330 32 Y C -2.127 173.509 175.900 -0.439 0.000 1.185 32 Y CA -1.386 56.436 58.100 -0.464 0.000 1.107 32 Y CB 0.043 38.188 38.460 -0.524 0.000 1.344 32 Y HN 0.252 nan 8.280 nan 0.000 0.463 33 V N 2.893 122.620 119.914 -0.312 0.000 2.498 33 V HA 0.589 4.718 4.120 0.015 0.000 0.279 33 V C -0.094 175.873 176.094 -0.211 0.000 1.048 33 V CA 0.224 62.386 62.300 -0.229 0.000 0.967 33 V CB 1.212 32.858 31.823 -0.296 0.000 0.988 33 V HN 0.802 nan 8.190 nan 0.000 0.473 34 S N 4.006 119.658 115.700 -0.080 0.000 2.677 34 S HA 0.837 5.316 4.470 0.015 0.000 0.283 34 S C -0.728 173.882 174.600 0.018 0.000 1.159 34 S CA 0.069 58.254 58.200 -0.026 0.000 1.001 34 S CB 1.345 64.612 63.200 0.111 0.000 1.032 34 S HN 1.241 nan 8.310 nan 0.000 0.487 35 A N 3.242 126.058 122.820 -0.007 0.000 2.515 35 A HA 0.837 5.166 4.320 0.015 0.000 0.298 35 A C -0.513 177.059 177.584 -0.020 0.000 1.059 35 A CA -0.658 51.371 52.037 -0.014 0.000 0.698 35 A CB 2.070 21.043 19.000 -0.045 0.000 1.289 35 A HN 0.639 nan 8.150 nan 0.000 0.404 36 T N 1.477 116.024 114.554 -0.012 0.000 2.824 36 T HA 0.510 4.869 4.350 0.015 0.000 0.282 36 T C -0.619 174.040 174.700 -0.069 0.000 0.993 36 T CA -0.308 61.784 62.100 -0.013 0.000 0.967 36 T CB 0.481 69.351 68.868 0.004 0.000 0.960 36 T HN 0.697 nan 8.240 nan 0.000 0.441 37 K N 1.039 121.365 120.400 -0.124 0.000 3.419 37 K HA -0.116 4.213 4.320 0.015 0.000 0.272 37 K C -0.144 176.410 176.600 -0.076 0.000 0.973 37 K CA 0.216 56.373 56.287 -0.217 0.000 0.749 37 K CB -1.809 30.471 32.500 -0.366 0.000 1.403 37 K HN 0.461 nan 8.250 nan 0.000 0.456 38 V N -2.440 117.463 119.914 -0.018 0.000 2.815 38 V HA 0.654 4.782 4.120 0.015 0.000 0.314 38 V C 0.035 176.241 176.094 0.186 0.000 1.064 38 V CA -0.956 61.389 62.300 0.076 0.000 0.952 38 V CB 2.374 34.251 31.823 0.089 0.000 1.020 38 V HN 0.283 nan 8.190 nan 0.000 0.439 39 K N 2.008 122.538 120.400 0.216 0.000 2.259 39 K HA 0.558 4.886 4.320 0.015 0.000 0.252 39 K C 0.168 176.831 176.600 0.105 0.000 0.936 39 K CA -0.224 56.189 56.287 0.211 0.000 0.810 39 K CB 2.115 34.678 32.500 0.104 0.000 1.143 39 K HN 1.152 nan 8.250 nan 0.000 0.427 40 S N 1.287 116.916 115.700 -0.119 0.000 2.568 40 S HA 0.032 4.511 4.470 0.015 0.000 0.282 40 S C 1.027 175.459 174.600 -0.280 0.000 1.338 40 S CA -0.275 57.539 58.200 -0.644 0.000 1.045 40 S CB 0.943 63.710 63.200 -0.722 0.000 0.873 40 S HN 0.483 nan 8.310 nan 0.000 0.516 41 V N -2.071 117.681 119.914 -0.270 0.000 3.621 41 V HA 0.440 4.569 4.120 0.015 0.000 0.263 41 V C 0.244 176.292 176.094 -0.077 0.000 1.272 41 V CA 0.549 62.784 62.300 -0.109 0.000 1.080 41 V CB -0.626 31.171 31.823 -0.045 0.000 0.816 41 V HN 0.878 nan 8.190 nan 0.000 0.451 42 D N -0.917 119.418 120.400 -0.108 0.000 2.792 42 D HA 0.459 5.108 4.640 0.015 0.000 0.335 42 D C -1.631 174.642 176.300 -0.046 0.000 1.353 42 D CA -0.491 53.486 54.000 -0.040 0.000 0.839 42 D CB 1.822 42.632 40.800 0.017 0.000 1.396 42 D HN 0.191 nan 8.370 nan 0.000 0.479 43 K N 0.345 120.762 120.400 0.029 0.000 2.551 43 K HA 0.353 4.682 4.320 0.015 0.000 0.269 43 K C -0.656 176.053 176.600 0.183 0.000 0.949 43 K CA -0.618 55.704 56.287 0.058 0.000 0.849 43 K CB 2.324 34.842 32.500 0.030 0.000 1.411 43 K HN 0.265 nan 8.250 nan 0.000 0.432 44 F N 1.710 121.668 119.950 0.012 0.000 2.432 44 F HA 0.385 4.921 4.527 0.015 0.000 0.247 44 F C 0.040 175.866 175.800 0.044 0.000 0.972 44 F CA 0.121 58.153 58.000 0.054 0.000 1.083 44 F CB 0.059 39.116 39.000 0.096 0.000 1.285 44 F HN 0.316 nan 8.300 nan 0.000 0.693 45 L N 0.807 121.926 121.223 -0.173 0.000 2.466 45 L HA 0.324 4.673 4.340 0.015 0.000 0.257 45 L C 1.666 178.510 176.870 -0.044 0.000 1.189 45 L CA -0.052 54.664 54.840 -0.207 0.000 0.813 45 L CB 0.413 42.414 42.059 -0.098 0.000 1.118 45 L HN 0.374 nan 8.230 nan 0.000 0.471 46 A N 0.150 122.913 122.820 -0.095 0.000 2.070 46 A HA -0.179 4.150 4.320 0.015 0.000 0.220 46 A C 1.409 179.030 177.584 0.062 0.000 1.159 46 A CA 1.515 53.523 52.037 -0.047 0.000 0.656 46 A CB -0.851 18.091 19.000 -0.097 0.000 0.800 46 A HN 0.896 nan 8.150 nan 0.000 0.453 47 H N -0.468 118.599 119.070 -0.004 0.000 2.487 47 H HA 0.440 5.005 4.556 0.015 0.000 0.290 47 H C -0.793 174.554 175.328 0.033 0.000 1.081 47 H CA -1.120 54.941 56.048 0.022 0.000 1.116 47 H CB -1.079 28.703 29.762 0.033 0.000 1.560 47 H HN 0.555 nan 8.280 nan 0.000 0.548 48 D N -0.219 120.287 120.400 0.177 0.000 2.566 48 D HA 0.596 5.245 4.640 0.015 0.000 0.254 48 D C -0.822 175.491 176.300 0.021 0.000 1.090 48 D CA -0.925 53.110 54.000 0.059 0.000 1.034 48 D CB 1.773 42.587 40.800 0.025 0.000 1.434 48 D HN 0.132 nan 8.370 nan 0.000 0.509 49 L N -0.345 120.857 121.223 -0.035 0.000 2.445 49 L HA 0.524 4.873 4.340 0.015 0.000 0.262 49 L C -1.002 175.747 176.870 -0.202 0.000 0.974 49 L CA -0.954 53.817 54.840 -0.116 0.000 0.822 49 L CB 2.149 44.167 42.059 -0.067 0.000 1.339 49 L HN 0.419 nan 8.230 nan 0.000 0.409 50 I N 1.700 122.093 120.570 -0.295 0.000 2.441 50 I HA 0.428 4.607 4.170 0.015 0.000 0.295 50 I C -1.215 174.691 176.117 -0.352 0.000 0.994 50 I CA -0.490 60.671 61.300 -0.232 0.000 1.144 50 I CB 1.636 39.583 38.000 -0.089 0.000 1.314 50 I HN 0.365 nan 8.210 nan 0.000 0.445 51 Y N 3.527 123.798 120.300 -0.048 0.000 2.446 51 Y HA 0.357 4.916 4.550 0.014 0.000 0.345 51 Y C 0.072 175.984 175.900 0.021 0.000 0.984 51 Y CA -1.021 57.070 58.100 -0.016 0.000 1.058 51 Y CB 1.434 39.869 38.460 -0.040 0.000 1.220 51 Y HN 0.419 nan 8.280 nan 0.000 0.455 52 N N 3.977 122.779 118.700 0.170 0.000 2.415 52 N HA 0.317 5.066 4.740 0.015 0.000 0.250 52 N C -1.206 174.392 175.510 0.147 0.000 1.127 52 N CA 0.355 53.488 53.050 0.138 0.000 0.945 52 N CB 0.034 38.577 38.487 0.093 0.000 1.196 52 N HN 0.537 nan 8.380 nan 0.000 0.499 53 I N 0.777 121.449 120.570 0.169 0.000 2.548 53 I HA 0.144 4.323 4.170 0.015 0.000 0.287 53 I C -0.300 175.962 176.117 0.241 0.000 1.103 53 I CA -0.391 61.011 61.300 0.170 0.000 1.049 53 I CB 1.765 39.856 38.000 0.152 0.000 1.232 53 I HN 0.103 nan 8.210 nan 0.000 0.429 54 S N 3.825 119.589 115.700 0.106 0.000 2.525 54 S HA 0.283 4.762 4.470 0.015 0.000 0.290 54 S C -0.768 173.702 174.600 -0.217 0.000 1.152 54 S CA -0.704 57.460 58.200 -0.060 0.000 1.072 54 S CB 0.964 64.120 63.200 -0.074 0.000 1.027 54 S HN 0.657 nan 8.310 nan 0.000 0.500 55 D N 2.225 122.194 120.400 -0.719 0.000 2.339 55 D HA 0.112 4.761 4.640 0.015 0.000 0.256 55 D C 0.815 176.935 176.300 -0.299 0.000 1.214 55 D CA -0.367 53.302 54.000 -0.551 0.000 0.877 55 D CB 0.795 41.133 40.800 -0.770 0.000 1.111 55 D HN 0.418 nan 8.370 nan 0.000 0.478 56 K N 2.870 123.167 120.400 -0.171 0.000 2.000 56 K HA -0.291 4.038 4.320 0.015 0.000 0.218 56 K C 1.163 177.695 176.600 -0.112 0.000 1.053 56 K CA 1.537 57.758 56.287 -0.109 0.000 0.946 56 K CB 0.111 32.572 32.500 -0.065 0.000 0.723 56 K HN 0.240 nan 8.250 nan 0.000 0.446 57 K N 0.580 120.912 120.400 -0.114 0.000 2.008 57 K HA -0.126 4.203 4.320 0.015 0.000 0.226 57 K C 1.660 178.204 176.600 -0.093 0.000 0.994 57 K CA 1.739 57.973 56.287 -0.088 0.000 1.069 57 K CB -0.357 32.095 32.500 -0.079 0.000 0.760 57 K HN 0.144 nan 8.250 nan 0.000 0.465 58 L N 1.257 122.424 121.223 -0.095 0.000 2.718 58 L HA 0.151 4.500 4.340 0.015 0.000 0.242 58 L C 0.002 176.815 176.870 -0.095 0.000 1.203 58 L CA -0.316 54.484 54.840 -0.067 0.000 1.011 58 L CB -0.585 41.460 42.059 -0.024 0.000 1.250 58 L HN 0.256 nan 8.230 nan 0.000 0.437 59 K N 1.796 122.114 120.400 -0.137 0.000 4.383 59 K HA -0.244 4.085 4.320 0.015 0.000 0.270 59 K C 0.706 177.216 176.600 -0.150 0.000 0.733 59 K CA 0.266 56.452 56.287 -0.168 0.000 0.636 59 K CB -0.865 31.568 32.500 -0.113 0.000 1.999 59 K HN 0.326 nan 8.250 nan 0.000 0.403 60 N N 0.404 118.984 118.700 -0.200 0.000 2.388 60 N HA 0.041 4.790 4.740 0.015 0.000 0.176 60 N C -0.314 175.280 175.510 0.140 0.000 1.062 60 N CA 0.715 53.747 53.050 -0.029 0.000 0.895 60 N CB 0.179 38.733 38.487 0.111 0.000 1.018 60 N HN 0.593 nan 8.380 nan 0.000 0.456 61 Y N -1.922 118.427 120.300 0.083 0.000 2.592 61 Y HA 0.420 4.977 4.550 0.012 0.000 0.334 61 Y C -0.596 175.331 175.900 0.044 0.000 1.136 61 Y CA -1.296 56.856 58.100 0.087 0.000 1.042 61 Y CB 0.644 39.177 38.460 0.122 0.000 1.325 61 Y HN -0.220 nan 8.280 nan 0.000 0.457 62 D N -0.595 119.959 120.400 0.256 0.000 2.510 62 D HA 0.151 4.800 4.640 0.015 0.000 0.234 62 D C -0.587 175.847 176.300 0.224 0.000 1.178 62 D CA -0.090 54.024 54.000 0.190 0.000 0.816 62 D CB 0.597 41.441 40.800 0.074 0.000 1.143 62 D HN 0.495 nan 8.370 nan 0.000 0.526 63 K N 0.992 121.541 120.400 0.248 0.000 2.292 63 K HA 0.581 4.910 4.320 0.015 0.000 0.257 63 K C -0.950 175.778 176.600 0.213 0.000 0.940 63 K CA -0.823 55.607 56.287 0.239 0.000 0.811 63 K CB 3.349 36.012 32.500 0.271 0.000 1.120 63 K HN -0.163 nan 8.250 nan 0.000 0.428 64 V N 2.776 122.741 119.914 0.085 0.000 2.495 64 V HA 0.306 4.435 4.120 0.015 0.000 0.298 64 V C -0.220 175.738 176.094 -0.227 0.000 1.031 64 V CA -0.937 61.287 62.300 -0.126 0.000 0.871 64 V CB 1.589 33.278 31.823 -0.223 0.000 0.988 64 V HN 0.661 nan 8.190 nan 0.000 0.432 65 K N 2.495 122.536 120.400 -0.597 0.000 2.240 65 K HA 0.500 4.829 4.320 0.015 0.000 0.271 65 K C -0.488 175.843 176.600 -0.448 0.000 1.018 65 K CA -0.178 55.697 56.287 -0.686 0.000 0.874 65 K CB 1.391 33.080 32.500 -1.352 0.000 1.098 65 K HN 0.738 nan 8.250 nan 0.000 0.458 66 T N 3.211 117.623 114.554 -0.237 0.000 2.758 66 T HA 0.142 4.501 4.350 0.015 0.000 0.285 66 T C -0.986 173.615 174.700 -0.165 0.000 0.981 66 T CA -0.577 61.406 62.100 -0.195 0.000 0.965 66 T CB 0.849 69.667 68.868 -0.083 0.000 0.927 66 T HN 0.747 nan 8.240 nan 0.000 0.448 67 E N 4.629 124.678 120.200 -0.253 0.000 2.249 67 E HA 0.549 4.908 4.350 0.015 0.000 0.280 67 E C -0.943 175.606 176.600 -0.084 0.000 1.016 67 E CA -0.599 55.679 56.400 -0.203 0.000 0.830 67 E CB 0.724 30.249 29.700 -0.292 0.000 1.081 67 E HN 0.559 nan 8.360 nan 0.000 0.395 68 L N 4.127 125.252 121.223 -0.162 0.000 2.303 68 L HA 0.279 4.628 4.340 0.015 0.000 0.266 68 L C 0.865 177.632 176.870 -0.172 0.000 1.011 68 L CA -0.811 53.989 54.840 -0.066 0.000 0.818 68 L CB 1.129 43.210 42.059 0.037 0.000 1.326 68 L HN 0.641 nan 8.230 nan 0.000 0.435 69 L N 1.523 122.725 121.223 -0.034 0.000 2.127 69 L HA -0.093 4.256 4.340 0.015 0.000 0.211 69 L C 0.335 177.281 176.870 0.126 0.000 1.089 69 L CA 1.753 56.594 54.840 0.002 0.000 0.757 69 L CB -0.611 41.454 42.059 0.010 0.000 0.899 69 L HN 0.959 nan 8.230 nan 0.000 0.434 70 N N -4.215 114.575 118.700 0.150 0.000 2.934 70 N HA 0.196 4.945 4.740 0.015 0.000 0.253 70 N C 0.144 175.766 175.510 0.187 0.000 1.466 70 N CA -0.455 52.714 53.050 0.199 0.000 0.858 70 N CB 0.384 38.928 38.487 0.094 0.000 1.459 70 N HN -0.194 nan 8.380 nan 0.000 0.532 71 E N -0.317 119.960 120.200 0.127 0.000 2.106 71 E HA -0.078 4.281 4.350 0.015 0.000 0.192 71 E C 0.417 177.048 176.600 0.053 0.000 0.984 71 E CA 1.214 57.664 56.400 0.083 0.000 0.806 71 E CB -0.164 29.546 29.700 0.017 0.000 0.750 71 E HN 0.549 nan 8.360 nan 0.000 0.458 72 D N 0.088 120.507 120.400 0.033 0.000 2.097 72 D HA -0.135 4.513 4.640 0.015 0.000 0.195 72 D C 1.803 178.100 176.300 -0.005 0.000 0.989 72 D CA 0.685 54.687 54.000 0.003 0.000 0.827 72 D CB -0.150 40.645 40.800 -0.009 0.000 0.966 72 D HN 0.074 nan 8.370 nan 0.000 0.456 73 L N 1.090 122.332 121.223 0.031 0.000 2.042 73 L HA -0.123 4.226 4.340 0.015 0.000 0.210 73 L C 2.329 179.281 176.870 0.137 0.000 1.076 73 L CA 1.379 56.261 54.840 0.071 0.000 0.749 73 L CB -1.134 40.999 42.059 0.122 0.000 0.893 73 L HN -0.056 nan 8.230 nan 0.000 0.432 74 A N -1.260 121.635 122.820 0.126 0.000 1.898 74 A HA -0.216 4.113 4.320 0.015 0.000 0.216 74 A C 2.358 179.993 177.584 0.086 0.000 1.181 74 A CA 1.582 53.700 52.037 0.134 0.000 0.620 74 A CB -0.382 18.687 19.000 0.115 0.000 0.819 74 A HN 0.389 nan 8.150 nan 0.000 0.442 75 K N -0.333 120.087 120.400 0.034 0.000 2.097 75 K HA -0.155 4.174 4.320 0.015 0.000 0.206 75 K C 2.184 178.762 176.600 -0.037 0.000 1.049 75 K CA 1.582 57.869 56.287 -0.000 0.000 0.933 75 K CB -0.120 32.370 32.500 -0.016 0.000 0.717 75 K HN 0.500 nan 8.250 nan 0.000 0.442 76 K N -0.112 120.220 120.400 -0.113 0.000 2.097 76 K HA -0.163 4.166 4.320 0.015 0.000 0.206 76 K C 1.248 177.667 176.600 -0.303 0.000 1.049 76 K CA 1.473 57.591 56.287 -0.282 0.000 0.933 76 K CB 0.079 32.269 32.500 -0.517 0.000 0.717 76 K HN 0.139 nan 8.250 nan 0.000 0.442 77 Y N 0.367 120.690 120.300 0.039 0.000 2.481 77 Y HA 0.140 4.700 4.550 0.016 0.000 0.258 77 Y C 1.905 177.847 175.900 0.070 0.000 1.103 77 Y CA -0.023 58.116 58.100 0.064 0.000 1.287 77 Y CB 0.093 38.607 38.460 0.090 0.000 1.108 77 Y HN -0.023 nan 8.280 nan 0.000 0.529 78 K N 0.625 121.123 120.400 0.163 0.000 2.071 78 K HA -0.251 4.078 4.320 0.015 0.000 0.217 78 K C 0.283 176.925 176.600 0.069 0.000 1.054 78 K CA 2.423 58.758 56.287 0.080 0.000 0.937 78 K CB -0.153 32.368 32.500 0.034 0.000 0.719 78 K HN 0.218 nan 8.250 nan 0.000 0.454 79 D N 0.350 120.793 120.400 0.072 0.000 2.402 79 D HA 0.064 4.713 4.640 0.015 0.000 0.216 79 D C -0.354 175.999 176.300 0.088 0.000 1.128 79 D CA 0.157 54.193 54.000 0.060 0.000 0.833 79 D CB 0.375 41.196 40.800 0.034 0.000 0.971 79 D HN 0.310 nan 8.370 nan 0.000 0.503 80 E N 0.697 120.979 120.200 0.137 0.000 2.313 80 E HA 0.240 4.599 4.350 0.015 0.000 0.272 80 E C -0.013 176.689 176.600 0.170 0.000 1.038 80 E CA -0.535 55.960 56.400 0.157 0.000 0.863 80 E CB 2.553 32.386 29.700 0.222 0.000 1.060 80 E HN -0.177 nan 8.360 nan 0.000 0.402 81 V N 3.261 123.261 119.914 0.143 0.000 2.439 81 V HA 0.117 4.245 4.120 0.015 0.000 0.271 81 V C 0.400 176.584 176.094 0.149 0.000 1.040 81 V CA -0.150 62.228 62.300 0.129 0.000 1.002 81 V CB 0.421 32.307 31.823 0.106 0.000 1.000 81 V HN 0.448 nan 8.190 nan 0.000 0.477 82 V N 1.775 121.749 119.914 0.100 0.000 3.102 82 V HA 0.760 4.889 4.120 0.015 0.000 0.312 82 V C -0.996 175.090 176.094 -0.013 0.000 1.135 82 V CA -0.999 61.329 62.300 0.045 0.000 1.022 82 V CB 2.605 34.404 31.823 -0.041 0.000 1.056 82 V HN 0.629 nan 8.190 nan 0.000 0.436 83 D N 1.032 121.425 120.400 -0.011 0.000 2.198 83 D HA 0.709 5.358 4.640 0.015 0.000 0.247 83 D C -0.833 175.399 176.300 -0.114 0.000 1.010 83 D CA -0.193 53.797 54.000 -0.016 0.000 0.880 83 D CB 2.332 43.197 40.800 0.109 0.000 1.209 83 D HN 0.534 nan 8.370 nan 0.000 0.451 84 V N 2.088 121.929 119.914 -0.121 0.000 2.531 84 V HA 0.345 4.474 4.120 0.015 0.000 0.301 84 V C -1.345 174.742 176.094 -0.011 0.000 1.034 84 V CA -0.759 61.437 62.300 -0.172 0.000 0.865 84 V CB 1.616 33.208 31.823 -0.385 0.000 0.995 84 V HN 0.477 nan 8.190 nan 0.000 0.424 85 Y N 2.897 123.124 120.300 -0.122 0.000 2.362 85 Y HA 0.791 5.351 4.550 0.015 0.000 0.326 85 Y C 0.086 175.927 175.900 -0.097 0.000 1.083 85 Y CA -0.040 58.016 58.100 -0.074 0.000 1.073 85 Y CB 2.124 40.542 38.460 -0.070 0.000 1.211 85 Y HN 0.846 nan 8.280 nan 0.000 0.433 86 G N 1.593 110.336 108.800 -0.094 0.000 2.506 86 G HA2 0.383 4.352 3.960 0.015 0.000 0.292 86 G HA3 0.383 4.352 3.960 0.015 0.000 0.292 86 G C -1.771 173.072 174.900 -0.095 0.000 1.425 86 G CA -0.913 44.160 45.100 -0.044 0.000 0.788 86 G HN 0.520 nan 8.290 nan 0.000 0.490 87 S N -0.734 114.956 115.700 -0.017 0.000 2.475 87 S HA 0.489 4.968 4.470 0.015 0.000 0.281 87 S C 0.402 175.031 174.600 0.048 0.000 1.198 87 S CA -0.586 57.627 58.200 0.020 0.000 1.063 87 S CB -0.263 62.958 63.200 0.035 0.000 0.972 87 S HN 0.828 nan 8.310 nan 0.000 0.486 88 N N 2.900 121.567 118.700 -0.055 0.000 2.466 88 N HA 0.673 5.422 4.740 0.015 0.000 0.294 88 N C -0.928 174.649 175.510 0.111 0.000 1.129 88 N CA -0.827 52.139 53.050 -0.140 0.000 0.931 88 N CB 0.823 39.023 38.487 -0.478 0.000 1.193 88 N HN 0.597 nan 8.380 nan 0.000 0.500 89 Y N -2.561 117.648 120.300 -0.151 0.000 2.581 89 Y HA 0.490 5.047 4.550 0.011 0.000 0.345 89 Y C -0.728 174.948 175.900 -0.374 0.000 1.036 89 Y CA -1.174 56.886 58.100 -0.066 0.000 1.042 89 Y CB 0.924 39.423 38.460 0.064 0.000 1.289 89 Y HN 0.539 nan 8.280 nan 0.000 0.471 90 Y N 0.321 120.734 120.300 0.188 0.000 2.559 90 Y HA 0.283 4.836 4.550 0.006 0.000 0.279 90 Y C 0.610 176.578 175.900 0.115 0.000 1.117 90 Y CA -0.197 57.950 58.100 0.078 0.000 1.263 90 Y CB 0.270 38.779 38.460 0.080 0.000 1.230 90 Y HN 0.336 nan 8.280 nan 0.000 0.528 91 V N 3.262 123.366 119.914 0.317 0.000 2.458 91 V HA -0.104 4.025 4.120 0.015 0.000 0.287 91 V C 0.033 176.204 176.094 0.129 0.000 1.009 91 V CA 0.537 62.940 62.300 0.173 0.000 1.091 91 V CB -1.105 30.786 31.823 0.113 0.000 0.960 91 V HN 0.689 nan 8.190 nan 0.000 0.476 92 N N 1.533 120.219 118.700 -0.023 0.000 2.780 92 N HA -0.183 4.566 4.740 0.015 0.000 0.248 92 N C -0.049 175.181 175.510 -0.466 0.000 1.102 92 N CA 0.590 53.482 53.050 -0.264 0.000 0.697 92 N CB -1.153 37.263 38.487 -0.119 0.000 1.028 92 N HN 0.737 nan 8.380 nan 0.000 0.554 93 c N 2.177 120.590 118.600 -0.311 0.000 2.239 93 c HA 0.622 5.201 4.570 0.015 0.000 0.325 93 c C -0.212 173.735 174.090 -0.237 0.000 1.231 93 c CA -0.536 55.646 56.329 -0.245 0.000 1.652 93 c CB -1.129 41.267 42.510 -0.190 0.000 2.284 93 c HN 0.358 nan 8.230 nan 0.000 0.499 94 Y N 5.256 125.631 120.300 0.125 0.000 2.492 94 Y HA 0.848 5.411 4.550 0.021 0.000 0.346 94 Y C -0.586 175.270 175.900 -0.073 0.000 0.997 94 Y CA -1.354 56.741 58.100 -0.009 0.000 1.025 94 Y CB 0.824 39.263 38.460 -0.034 0.000 1.263 94 Y HN 0.578 nan 8.280 nan 0.000 0.454 108 K N 0.541 121.006 120.400 0.109 0.000 2.259 108 K HA 0.840 5.169 4.320 0.015 0.000 0.249 108 K C -0.933 175.768 176.600 0.168 0.000 0.942 108 K CA -0.755 55.576 56.287 0.074 0.000 0.816 108 K CB 2.745 34.967 32.500 -0.463 0.000 1.155 108 K HN 0.203 nan 8.250 nan 0.000 0.428 109 T N 0.536 115.139 114.554 0.082 0.000 2.868 109 T HA 0.486 4.845 4.350 0.015 0.000 0.306 109 T C -1.411 173.006 174.700 -0.471 0.000 1.224 109 T CA -0.403 61.453 62.100 -0.406 0.000 1.012 109 T CB 0.885 69.273 68.868 -0.800 0.000 1.221 109 T HN 0.695 nan 8.240 nan 0.000 0.499 110 c N 3.728 121.852 118.600 -0.794 0.000 2.779 110 c HA 0.961 5.540 4.570 0.015 0.000 0.314 110 c C -0.249 173.315 174.090 -0.876 0.000 1.231 110 c CA -0.694 55.106 56.329 -0.882 0.000 1.652 110 c CB 0.974 42.824 42.510 -1.101 0.000 2.198 110 c HN 1.059 nan 8.230 nan 0.000 0.483 111 M N 0.560 119.818 119.600 -0.570 0.000 3.331 111 M HA 0.666 5.155 4.480 0.015 0.000 0.281 111 M C -2.197 173.888 176.300 -0.359 0.000 1.338 111 M CA -0.744 54.410 55.300 -0.243 0.000 0.827 111 M CB 1.602 34.088 32.600 -0.189 0.000 1.674 111 M HN 0.556 nan 8.290 nan 0.000 0.477 112 Y N -0.117 120.219 120.300 0.061 0.000 2.485 112 Y HA 0.728 5.284 4.550 0.010 0.000 0.345 112 Y C 0.930 176.831 175.900 0.001 0.000 0.998 112 Y CA 0.383 58.500 58.100 0.028 0.000 1.059 112 Y CB 1.963 40.457 38.460 0.057 0.000 1.234 112 Y HN 1.145 nan 8.280 nan 0.000 0.461 113 G N 1.188 110.059 108.800 0.120 0.000 2.566 113 G HA2 0.056 4.025 3.960 0.015 0.000 0.280 113 G HA3 0.056 4.025 3.960 0.015 0.000 0.280 113 G C 0.941 175.815 174.900 -0.043 0.000 1.225 113 G CA 0.506 45.630 45.100 0.040 0.000 0.966 113 G HN 2.014 nan 8.290 nan 0.000 0.560 114 G N -1.753 107.006 108.800 -0.068 0.000 2.176 114 G HA2 -0.141 3.828 3.960 0.015 0.000 0.253 114 G HA3 -0.141 3.828 3.960 0.015 0.000 0.253 114 G C 0.378 175.193 174.900 -0.142 0.000 0.979 114 G CA 0.856 45.905 45.100 -0.084 0.000 0.641 114 G HN 1.514 nan 8.290 nan 0.000 0.530 115 I N 2.274 122.703 120.570 -0.234 0.000 2.331 115 I HA 0.538 4.717 4.170 0.015 0.000 0.292 115 I C 0.487 176.380 176.117 -0.374 0.000 0.998 115 I CA -0.050 61.014 61.300 -0.394 0.000 1.267 115 I CB 1.716 39.318 38.000 -0.662 0.000 1.386 115 I HN 0.229 nan 8.210 nan 0.000 0.476 116 T N 2.127 116.531 114.554 -0.250 0.000 2.886 116 T HA 0.425 4.783 4.350 0.015 0.000 0.292 116 T C -0.447 174.219 174.700 -0.057 0.000 1.012 116 T CA -1.220 60.801 62.100 -0.132 0.000 0.982 116 T CB 1.458 70.277 68.868 -0.082 0.000 1.018 116 T HN 0.364 nan 8.240 nan 0.000 0.451 117 K N 1.468 121.903 120.400 0.059 0.000 2.561 117 K HA -0.022 4.307 4.320 0.015 0.000 0.280 117 K C 1.075 177.706 176.600 0.051 0.000 0.975 117 K CA 0.040 56.388 56.287 0.103 0.000 1.024 117 K CB 0.273 32.834 32.500 0.100 0.000 0.883 117 K HN 0.793 nan 8.250 nan 0.000 0.496 118 H N 2.353 121.426 119.070 0.005 0.000 2.284 118 H HA -0.022 4.542 4.556 0.015 0.000 0.304 118 H C -0.185 175.125 175.328 -0.029 0.000 1.069 118 H CA 1.248 57.303 56.048 0.013 0.000 1.327 118 H CB 0.363 30.170 29.762 0.076 0.000 1.387 118 H HN 0.480 nan 8.280 nan 0.000 0.498 119 E N 0.407 120.521 120.200 -0.143 0.000 2.415 119 E HA 0.163 4.522 4.350 0.015 0.000 0.263 119 E C 1.159 177.632 176.600 -0.211 0.000 0.995 119 E CA 0.872 57.143 56.400 -0.216 0.000 0.915 119 E CB 0.231 29.913 29.700 -0.029 0.000 0.951 119 E HN 0.810 nan 8.360 nan 0.000 0.449 120 G N 3.733 112.392 108.800 -0.234 0.000 2.176 120 G HA2 -0.333 3.636 3.960 0.015 0.000 0.253 120 G HA3 -0.333 3.636 3.960 0.015 0.000 0.253 120 G C 0.725 175.460 174.900 -0.275 0.000 0.979 120 G CA 0.400 45.384 45.100 -0.193 0.000 0.641 120 G HN 0.505 nan 8.290 nan 0.000 0.530 121 N N 0.437 118.881 118.700 -0.427 0.000 2.275 121 N HA 0.216 4.964 4.740 0.015 0.000 0.236 121 N C 0.006 175.025 175.510 -0.818 0.000 1.154 121 N CA -0.142 52.571 53.050 -0.563 0.000 0.866 121 N CB 0.150 38.332 38.487 -0.509 0.000 1.093 121 N HN 0.546 nan 8.380 nan 0.000 0.515 122 H N -0.837 118.050 119.070 -0.304 0.000 2.747 122 H HA 0.265 4.830 4.556 0.014 0.000 0.371 122 H C -0.407 174.726 175.328 -0.325 0.000 1.161 122 H CA -0.596 55.288 56.048 -0.274 0.000 1.167 122 H CB 0.772 30.473 29.762 -0.101 0.000 1.732 122 H HN -0.081 nan 8.280 nan 0.000 0.544 123 F N 0.662 120.682 119.950 0.115 0.000 2.403 123 F HA 0.074 4.609 4.527 0.014 0.000 0.320 123 F C 1.092 176.923 175.800 0.051 0.000 1.176 123 F CA -0.223 57.811 58.000 0.056 0.000 1.206 123 F CB 0.424 39.448 39.000 0.040 0.000 1.235 123 F HN 0.444 nan 8.300 nan 0.000 0.565 124 D N -0.357 120.175 120.400 0.220 0.000 2.372 124 D HA 0.101 4.750 4.640 0.015 0.000 0.243 124 D C 0.257 176.622 176.300 0.108 0.000 1.297 124 D CA 0.108 54.184 54.000 0.126 0.000 0.958 124 D CB -0.005 40.848 40.800 0.089 0.000 1.114 124 D HN 0.510 nan 8.370 nan 0.000 0.496 125 N N -0.737 118.005 118.700 0.069 0.000 2.678 125 N HA -0.183 4.566 4.740 0.015 0.000 0.250 125 N C 0.774 176.311 175.510 0.046 0.000 1.136 125 N CA 1.069 54.148 53.050 0.049 0.000 0.757 125 N CB -1.241 37.270 38.487 0.040 0.000 1.135 125 N HN 0.754 nan 8.380 nan 0.000 0.565 126 G N -0.990 107.845 108.800 0.057 0.000 2.225 126 G HA2 -0.404 3.565 3.960 0.015 0.000 0.267 126 G HA3 -0.404 3.565 3.960 0.015 0.000 0.267 126 G C -0.124 174.812 174.900 0.061 0.000 1.024 126 G CA 0.344 45.475 45.100 0.052 0.000 0.784 126 G HN 0.720 nan 8.290 nan 0.000 0.507 127 N N -0.527 118.224 118.700 0.086 0.000 2.458 127 N HA 0.421 5.170 4.740 0.015 0.000 0.258 127 N C 0.429 175.954 175.510 0.025 0.000 1.219 127 N CA -0.034 53.036 53.050 0.034 0.000 0.902 127 N CB 0.561 39.055 38.487 0.011 0.000 1.076 127 N HN 0.288 nan 8.380 nan 0.000 0.455 128 L N 1.813 123.003 121.223 -0.054 0.000 2.325 128 L HA 0.317 4.666 4.340 0.015 0.000 0.278 128 L C -0.038 176.701 176.870 -0.217 0.000 1.023 128 L CA -0.828 53.972 54.840 -0.066 0.000 0.811 128 L CB 1.691 43.735 42.059 -0.025 0.000 1.249 128 L HN 0.445 nan 8.230 nan 0.000 0.431 129 Q N 2.729 122.375 119.800 -0.256 0.000 2.278 129 Q HA 0.273 4.622 4.340 0.015 0.000 0.257 129 Q C -0.897 175.017 176.000 -0.145 0.000 0.928 129 Q CA -0.255 55.358 55.803 -0.317 0.000 0.932 129 Q CB 0.951 29.441 28.738 -0.413 0.000 1.221 129 Q HN 0.384 nan 8.270 nan 0.000 0.434 130 N N 2.617 121.231 118.700 -0.142 0.000 2.499 130 N HA 0.329 5.078 4.740 0.015 0.000 0.281 130 N C -1.299 174.145 175.510 -0.110 0.000 1.098 130 N CA -0.183 52.802 53.050 -0.109 0.000 0.979 130 N CB 1.578 40.002 38.487 -0.105 0.000 1.121 130 N HN 0.332 nan 8.380 nan 0.000 0.466 131 V N 3.002 122.845 119.914 -0.117 0.000 2.407 131 V HA 0.218 4.347 4.120 0.015 0.000 0.291 131 V C -0.056 175.906 176.094 -0.219 0.000 1.018 131 V CA -0.901 61.321 62.300 -0.130 0.000 0.842 131 V CB 1.691 33.460 31.823 -0.091 0.000 0.996 131 V HN 0.447 nan 8.190 nan 0.000 0.426 132 L N 7.157 128.247 121.223 -0.221 0.000 2.418 132 L HA 0.401 4.750 4.340 0.015 0.000 0.274 132 L C -0.170 176.455 176.870 -0.407 0.000 1.135 132 L CA 0.683 55.344 54.840 -0.299 0.000 0.870 132 L CB 1.061 42.990 42.059 -0.217 0.000 1.154 132 L HN 0.460 nan 8.230 nan 0.000 0.462 133 V N 6.659 126.177 119.914 -0.660 0.000 2.370 133 V HA 0.497 4.626 4.120 0.015 0.000 0.283 133 V C 0.267 175.999 176.094 -0.604 0.000 1.023 133 V CA -0.675 61.176 62.300 -0.748 0.000 0.857 133 V CB 1.183 32.264 31.823 -1.237 0.000 0.985 133 V HN 0.667 nan 8.190 nan 0.000 0.443 134 R N 3.409 123.673 120.500 -0.393 0.000 2.294 134 R HA 0.639 4.988 4.340 0.015 0.000 0.319 134 R C -1.146 174.938 176.300 -0.360 0.000 0.984 134 R CA -0.587 55.301 56.100 -0.353 0.000 0.861 134 R CB 2.001 32.126 30.300 -0.292 0.000 1.104 134 R HN 0.518 nan 8.270 nan 0.000 0.451 135 V N 4.780 124.473 119.914 -0.368 0.000 2.394 135 V HA 0.287 4.416 4.120 0.015 0.000 0.282 135 V C -0.819 175.006 176.094 -0.449 0.000 1.031 135 V CA -0.667 61.467 62.300 -0.278 0.000 0.881 135 V CB 0.834 32.609 31.823 -0.080 0.000 0.982 135 V HN 0.573 nan 8.190 nan 0.000 0.451 136 Y N 2.544 122.655 120.300 -0.315 0.000 2.341 136 Y HA 0.544 5.102 4.550 0.014 0.000 0.337 136 Y C 0.479 176.293 175.900 -0.143 0.000 1.014 136 Y CA -0.802 57.162 58.100 -0.228 0.000 1.111 136 Y CB 1.550 39.833 38.460 -0.294 0.000 1.194 136 Y HN 0.597 nan 8.280 nan 0.000 0.462 137 E N 3.271 123.510 120.200 0.064 0.000 2.185 137 E HA 0.256 4.615 4.350 0.015 0.000 0.261 137 E C -0.829 175.835 176.600 0.106 0.000 0.879 137 E CA -0.856 55.597 56.400 0.088 0.000 0.756 137 E CB 0.961 30.728 29.700 0.112 0.000 1.152 137 E HN 0.581 nan 8.360 nan 0.000 0.416 138 N N 3.612 122.378 118.700 0.109 0.000 2.705 138 N HA -0.244 4.505 4.740 0.015 0.000 0.255 138 N C -0.537 175.031 175.510 0.096 0.000 1.008 138 N CA 1.297 54.402 53.050 0.091 0.000 0.742 138 N CB -0.875 37.657 38.487 0.075 0.000 0.906 138 N HN 0.807 nan 8.380 nan 0.000 0.541 139 K N -3.366 117.113 120.400 0.131 0.000 3.529 139 K HA -0.257 4.071 4.320 0.015 0.000 0.313 139 K C -0.029 176.708 176.600 0.229 0.000 1.316 139 K CA 1.262 57.643 56.287 0.157 0.000 0.988 139 K CB -0.384 32.162 32.500 0.076 0.000 1.252 139 K HN 0.292 nan 8.250 nan 0.000 0.438 140 R N 1.273 121.882 120.500 0.181 0.000 2.474 140 R HA 0.226 4.575 4.340 0.015 0.000 0.295 140 R C -0.283 176.011 176.300 -0.010 0.000 0.980 140 R CA -0.954 55.216 56.100 0.117 0.000 0.934 140 R CB 1.031 31.358 30.300 0.046 0.000 1.101 140 R HN 0.058 nan 8.270 nan 0.000 0.469 141 N N 1.089 119.676 118.700 -0.188 0.000 2.421 141 N HA -0.012 4.737 4.740 0.015 0.000 0.260 141 N C 0.605 175.954 175.510 -0.270 0.000 1.173 141 N CA 0.242 52.978 53.050 -0.524 0.000 0.960 141 N CB 0.647 38.788 38.487 -0.576 0.000 1.273 141 N HN 0.562 nan 8.380 nan 0.000 0.497 142 T N 1.085 115.506 114.554 -0.222 0.000 2.988 142 T HA 0.156 4.515 4.350 0.015 0.000 0.240 142 T C 1.168 175.816 174.700 -0.088 0.000 1.014 142 T CA 0.178 62.214 62.100 -0.107 0.000 1.155 142 T CB -0.098 68.740 68.868 -0.051 0.000 0.872 142 T HN 0.411 nan 8.240 nan 0.000 0.440 143 I N -0.482 120.033 120.570 -0.091 0.000 3.002 143 I HA 0.802 4.981 4.170 0.015 0.000 0.310 143 I C -1.708 174.367 176.117 -0.070 0.000 1.087 143 I CA -1.087 60.194 61.300 -0.033 0.000 1.017 143 I CB 2.319 40.360 38.000 0.068 0.000 1.226 143 I HN 0.053 nan 8.210 nan 0.000 0.443 144 S N 3.305 118.989 115.700 -0.027 0.000 2.546 144 S HA 0.816 5.295 4.470 0.015 0.000 0.272 144 S C -0.924 173.668 174.600 -0.013 0.000 1.140 144 S CA -0.489 57.654 58.200 -0.095 0.000 0.920 144 S CB 1.799 64.893 63.200 -0.176 0.000 1.083 144 S HN 0.692 nan 8.310 nan 0.000 0.476 145 F N -0.221 119.533 119.950 -0.326 0.000 2.692 145 F HA 0.810 5.345 4.527 0.015 0.000 0.320 145 F C -0.783 174.808 175.800 -0.349 0.000 1.123 145 F CA -1.200 56.550 58.000 -0.416 0.000 0.961 145 F CB 0.928 39.396 39.000 -0.888 0.000 1.383 145 F HN 0.395 nan 8.300 nan 0.000 0.483 146 E N 1.428 121.505 120.200 -0.206 0.000 2.171 146 E HA 0.566 4.925 4.350 0.015 0.000 0.271 146 E C -0.937 175.605 176.600 -0.096 0.000 0.916 146 E CA -1.175 55.094 56.400 -0.218 0.000 0.774 146 E CB 2.446 32.072 29.700 -0.124 0.000 1.128 146 E HN 0.689 nan 8.360 nan 0.000 0.403 147 V N 0.411 120.240 119.914 -0.142 0.000 2.966 147 V HA 0.528 4.657 4.120 0.015 0.000 0.317 147 V C -0.435 175.632 176.094 -0.046 0.000 1.070 147 V CA -0.685 61.598 62.300 -0.028 0.000 1.008 147 V CB 1.627 33.445 31.823 -0.009 0.000 1.070 147 V HN 0.635 nan 8.190 nan 0.000 0.457 148 Q N 0.579 120.366 119.800 -0.021 0.000 2.394 148 Q HA 0.704 5.053 4.340 0.015 0.000 0.273 148 Q C -1.009 174.973 176.000 -0.029 0.000 1.089 148 Q CA -0.543 55.244 55.803 -0.027 0.000 0.812 148 Q CB 2.406 31.137 28.738 -0.011 0.000 1.353 148 Q HN 0.989 nan 8.270 nan 0.000 0.438 149 T N -0.083 114.471 114.554 -0.000 0.000 2.956 149 T HA 0.109 4.468 4.350 0.015 0.000 0.312 149 T C -0.449 174.335 174.700 0.140 0.000 1.151 149 T CA -0.624 61.496 62.100 0.033 0.000 1.024 149 T CB 0.949 69.822 68.868 0.008 0.000 1.140 149 T HN 0.733 nan 8.240 nan 0.000 0.473 150 D N 2.817 123.322 120.400 0.174 0.000 2.363 150 D HA 0.028 4.677 4.640 0.015 0.000 0.226 150 D C 0.184 176.760 176.300 0.460 0.000 1.020 150 D CA 0.355 54.545 54.000 0.315 0.000 0.892 150 D CB 0.161 41.071 40.800 0.183 0.000 0.900 150 D HN 0.381 nan 8.370 nan 0.000 0.531 151 K N 0.577 121.155 120.400 0.297 0.000 2.183 151 K HA 0.245 4.574 4.320 0.015 0.000 0.274 151 K C 1.048 177.650 176.600 0.004 0.000 1.009 151 K CA -0.612 55.722 56.287 0.077 0.000 0.888 151 K CB 2.126 34.638 32.500 0.020 0.000 1.078 151 K HN -0.200 nan 8.250 nan 0.000 0.459 152 K N 0.585 120.773 120.400 -0.354 0.000 1.984 152 K HA -0.068 4.261 4.320 0.015 0.000 0.209 152 K C 0.894 177.438 176.600 -0.092 0.000 1.046 152 K CA 0.965 57.030 56.287 -0.370 0.000 0.934 152 K CB 0.024 32.183 32.500 -0.569 0.000 0.717 152 K HN 0.389 nan 8.250 nan 0.000 0.438 153 S N 1.471 117.100 115.700 -0.118 0.000 2.411 153 S HA 0.249 4.728 4.470 0.015 0.000 0.294 153 S C -0.776 173.799 174.600 -0.042 0.000 1.115 153 S CA -0.703 57.466 58.200 -0.052 0.000 1.071 153 S CB 0.757 63.921 63.200 -0.061 0.000 0.967 153 S HN 0.078 nan 8.310 nan 0.000 0.488 154 V N 5.621 125.532 119.914 -0.005 0.000 2.715 154 V HA 0.700 4.829 4.120 0.015 0.000 0.310 154 V C 0.301 176.386 176.094 -0.015 0.000 1.054 154 V CA -0.521 61.771 62.300 -0.014 0.000 0.928 154 V CB 2.069 33.894 31.823 0.003 0.000 1.007 154 V HN 1.038 nan 8.190 nan 0.000 0.437 155 T N 3.872 118.401 114.554 -0.042 0.000 2.916 155 T HA 0.364 4.723 4.350 0.015 0.000 0.303 155 T C 1.329 176.013 174.700 -0.026 0.000 1.025 155 T CA 0.239 62.313 62.100 -0.043 0.000 1.142 155 T CB 1.262 70.093 68.868 -0.062 0.000 0.947 155 T HN 1.313 nan 8.240 nan 0.000 0.544 156 A N 2.040 124.829 122.820 -0.051 0.000 1.948 156 A HA -0.200 4.129 4.320 0.015 0.000 0.220 156 A C 2.411 180.034 177.584 0.064 0.000 1.177 156 A CA 2.059 53.994 52.037 -0.169 0.000 0.636 156 A CB -1.113 17.660 19.000 -0.378 0.000 0.815 156 A HN 1.017 nan 8.150 nan 0.000 0.449 157 Q N -0.395 119.378 119.800 -0.044 0.000 2.062 157 Q HA -0.308 4.041 4.340 0.015 0.000 0.209 157 Q C 2.136 178.076 176.000 -0.100 0.000 0.996 157 Q CA 2.388 57.975 55.803 -0.360 0.000 0.859 157 Q CB -0.259 28.065 28.738 -0.691 0.000 0.920 157 Q HN 0.833 nan 8.270 nan 0.000 0.415 158 E N -0.127 120.034 120.200 -0.064 0.000 2.085 158 E HA -0.215 4.144 4.350 0.015 0.000 0.194 158 E C 2.115 178.661 176.600 -0.090 0.000 0.994 158 E CA 1.316 57.620 56.400 -0.160 0.000 0.801 158 E CB -0.207 29.212 29.700 -0.469 0.000 0.743 158 E HN 0.484 nan 8.360 nan 0.000 0.453 159 L N 0.892 122.145 121.223 0.050 0.000 2.046 159 L HA -0.182 4.167 4.340 0.015 0.000 0.208 159 L C 2.571 179.602 176.870 0.269 0.000 1.077 159 L CA 1.376 56.312 54.840 0.160 0.000 0.747 159 L CB -0.556 41.682 42.059 0.298 0.000 0.896 159 L HN 0.253 nan 8.230 nan 0.000 0.432 160 D N 0.753 121.418 120.400 0.442 0.000 2.084 160 D HA -0.187 4.462 4.640 0.015 0.000 0.194 160 D C 2.185 178.732 176.300 0.411 0.000 0.990 160 D CA 1.448 55.744 54.000 0.493 0.000 0.826 160 D CB -0.046 41.182 40.800 0.714 0.000 0.971 160 D HN 0.248 nan 8.370 nan 0.000 0.453 161 I N 0.347 121.188 120.570 0.451 0.000 2.151 161 I HA -0.302 3.876 4.170 0.015 0.000 0.243 161 I C 2.492 178.864 176.117 0.425 0.000 1.080 161 I CA 1.343 62.984 61.300 0.568 0.000 1.339 161 I CB -0.219 38.080 38.000 0.499 0.000 1.039 161 I HN 0.009 nan 8.210 nan 0.000 0.409 162 K N 0.683 121.249 120.400 0.277 0.000 2.063 162 K HA -0.171 4.158 4.320 0.015 0.000 0.208 162 K C 2.213 179.003 176.600 0.317 0.000 1.048 162 K CA 1.623 58.050 56.287 0.234 0.000 0.928 162 K CB -0.288 32.278 32.500 0.109 0.000 0.713 162 K HN 0.368 nan 8.250 nan 0.000 0.442 163 A N 1.340 124.348 122.820 0.312 0.000 1.930 163 A HA -0.082 4.247 4.320 0.015 0.000 0.215 163 A C 2.032 179.836 177.584 0.367 0.000 1.176 163 A CA 0.879 53.167 52.037 0.419 0.000 0.632 163 A CB -0.223 18.900 19.000 0.206 0.000 0.819 163 A HN 0.148 nan 8.150 nan 0.000 0.445 164 R N -0.474 120.175 120.500 0.248 0.000 2.075 164 R HA -0.151 4.197 4.340 0.015 0.000 0.232 164 R C 2.188 178.608 176.300 0.200 0.000 1.126 164 R CA 1.498 57.682 56.100 0.139 0.000 0.963 164 R CB -0.465 29.803 30.300 -0.053 0.000 0.858 164 R HN 0.628 nan 8.270 nan 0.000 0.435 165 N N 0.820 119.701 118.700 0.302 0.000 2.036 165 N HA -0.235 4.514 4.740 0.015 0.000 0.195 165 N C 1.528 177.128 175.510 0.150 0.000 1.037 165 N CA 1.508 54.718 53.050 0.267 0.000 0.855 165 N CB -0.338 38.335 38.487 0.310 0.000 1.033 165 N HN 0.119 nan 8.380 nan 0.000 0.423 166 F N 0.832 120.777 119.950 -0.009 0.000 2.095 166 F HA -0.052 4.484 4.527 0.015 0.000 0.298 166 F C 1.921 177.549 175.800 -0.287 0.000 1.104 166 F CA 1.292 59.159 58.000 -0.222 0.000 1.232 166 F CB -0.359 38.340 39.000 -0.502 0.000 0.987 166 F HN 0.091 nan 8.300 nan 0.000 0.475 167 L N -0.325 120.900 121.223 0.005 0.000 2.141 167 L HA -0.205 4.144 4.340 0.015 0.000 0.209 167 L C 2.428 179.221 176.870 -0.128 0.000 1.094 167 L CA 1.038 55.832 54.840 -0.076 0.000 0.763 167 L CB -0.638 41.404 42.059 -0.028 0.000 0.908 167 L HN 0.202 nan 8.230 nan 0.000 0.437 168 I N 0.001 120.524 120.570 -0.079 0.000 2.142 168 I HA -0.310 3.869 4.170 0.015 0.000 0.240 168 I C 2.302 178.378 176.117 -0.068 0.000 1.078 168 I CA 1.324 62.605 61.300 -0.033 0.000 1.343 168 I CB -0.391 37.669 38.000 0.100 0.000 1.046 168 I HN 0.350 nan 8.210 nan 0.000 0.405 169 N N 0.557 119.176 118.700 -0.134 0.000 2.106 169 N HA -0.183 4.566 4.740 0.015 0.000 0.188 169 N C 1.878 177.225 175.510 -0.270 0.000 1.029 169 N CA 1.152 54.089 53.050 -0.188 0.000 0.848 169 N CB -0.265 38.086 38.487 -0.226 0.000 1.007 169 N HN 0.277 nan 8.380 nan 0.000 0.423 170 K N 1.062 121.188 120.400 -0.457 0.000 2.098 170 K HA 0.040 4.369 4.320 0.015 0.000 0.203 170 K C 0.848 177.332 176.600 -0.193 0.000 1.051 170 K CA 0.901 56.936 56.287 -0.419 0.000 0.957 170 K CB 0.310 32.378 32.500 -0.719 0.000 0.738 170 K HN -0.008 nan 8.250 nan 0.000 0.447 171 K N 0.541 120.862 120.400 -0.132 0.000 2.438 171 K HA 0.135 4.464 4.320 0.015 0.000 0.205 171 K C -0.503 176.125 176.600 0.047 0.000 1.033 171 K CA -0.128 56.158 56.287 -0.002 0.000 1.089 171 K CB 0.262 32.803 32.500 0.067 0.000 0.857 171 K HN 0.252 nan 8.250 nan 0.000 0.522 172 N N 1.722 120.416 118.700 -0.009 0.000 2.727 172 N HA -0.218 4.531 4.740 0.015 0.000 0.249 172 N C 0.895 176.432 175.510 0.045 0.000 1.048 172 N CA 0.104 53.163 53.050 0.015 0.000 0.714 172 N CB -0.810 37.681 38.487 0.007 0.000 0.959 172 N HN 0.097 nan 8.380 nan 0.000 0.544 173 L N -0.141 121.066 121.223 -0.028 0.000 2.021 173 L HA -0.141 4.208 4.340 0.015 0.000 0.215 173 L C 0.014 176.718 176.870 -0.276 0.000 1.074 173 L CA 1.972 56.703 54.840 -0.181 0.000 0.760 173 L CB -0.081 41.681 42.059 -0.496 0.000 0.889 173 L HN 0.252 nan 8.230 nan 0.000 0.433 174 Y N -0.664 119.693 120.300 0.095 0.000 2.425 174 Y HA 0.638 5.206 4.550 0.030 0.000 0.344 174 Y C 0.148 176.090 175.900 0.071 0.000 0.969 174 Y CA -1.396 56.742 58.100 0.063 0.000 1.052 174 Y CB 1.298 39.776 38.460 0.030 0.000 1.215 174 Y HN 0.089 nan 8.280 nan 0.000 0.451 175 E N 0.913 121.249 120.200 0.226 0.000 2.412 175 E HA 0.293 4.652 4.350 0.015 0.000 0.255 175 E C -0.048 176.661 176.600 0.182 0.000 0.933 175 E CA -0.859 55.653 56.400 0.187 0.000 0.823 175 E CB 1.488 31.274 29.700 0.144 0.000 1.352 175 E HN 0.536 nan 8.360 nan 0.000 0.406 176 F N 1.261 121.262 119.950 0.085 0.000 2.134 176 F HA -0.157 4.404 4.527 0.055 0.000 0.299 176 F C 1.434 177.276 175.800 0.069 0.000 1.097 176 F CA 1.968 60.011 58.000 0.072 0.000 1.264 176 F CB 0.036 39.067 39.000 0.052 0.000 1.001 176 F HN 0.380 nan 8.300 nan 0.000 0.479 177 N N -0.977 117.822 118.700 0.164 0.000 2.182 177 N HA 0.031 4.780 4.740 0.015 0.000 0.186 177 N C 0.662 176.189 175.510 0.027 0.000 1.036 177 N CA 1.196 54.292 53.050 0.077 0.000 0.850 177 N CB 0.015 38.595 38.487 0.155 0.000 1.010 177 N HN 0.363 nan 8.380 nan 0.000 0.432 178 S N -1.948 113.797 115.700 0.076 0.000 3.939 178 S HA 0.502 4.981 4.470 0.015 0.000 0.302 178 S C -0.797 173.881 174.600 0.129 0.000 1.108 178 S CA -0.830 57.435 58.200 0.108 0.000 1.225 178 S CB 1.347 64.609 63.200 0.105 0.000 1.467 178 S HN -0.011 nan 8.310 nan 0.000 0.735 179 S N 0.861 116.639 115.700 0.129 0.000 2.548 179 S HA 0.667 5.146 4.470 0.015 0.000 0.286 179 S C -2.510 172.103 174.600 0.022 0.000 1.098 179 S CA -1.728 56.549 58.200 0.129 0.000 0.930 179 S CB 1.334 64.670 63.200 0.226 0.000 1.070 179 S HN 0.442 nan 8.310 nan 0.000 0.480 180 P HA 0.073 nan 4.420 nan 0.000 0.236 180 P C -0.922 176.090 177.300 -0.480 0.000 1.172 180 P CA 0.950 63.844 63.100 -0.344 0.000 0.759 180 P CB -0.226 31.136 31.700 -0.563 0.000 0.843 181 Y N -1.267 119.045 120.300 0.021 0.000 2.429 181 Y HA 0.310 4.867 4.550 0.011 0.000 0.342 181 Y C 1.599 177.530 175.900 0.052 0.000 1.004 181 Y CA -0.874 57.240 58.100 0.024 0.000 1.075 181 Y CB 1.490 39.950 38.460 0.001 0.000 1.214 181 Y HN -0.321 nan 8.280 nan 0.000 0.455 182 E N 1.201 121.530 120.200 0.215 0.000 2.045 182 E HA 0.004 4.363 4.350 0.015 0.000 0.190 182 E C 0.325 177.028 176.600 0.171 0.000 0.968 182 E CA 1.274 57.769 56.400 0.159 0.000 0.813 182 E CB 0.051 29.822 29.700 0.118 0.000 0.780 182 E HN 0.676 nan 8.360 nan 0.000 0.455 183 T N -2.542 112.111 114.554 0.165 0.000 2.930 183 T HA 0.800 5.159 4.350 0.015 0.000 0.290 183 T C 0.027 174.804 174.700 0.129 0.000 1.052 183 T CA -0.505 61.688 62.100 0.155 0.000 1.017 183 T CB 1.876 70.823 68.868 0.132 0.000 1.137 183 T HN 0.194 nan 8.240 nan 0.000 0.511 184 G N 1.284 110.167 108.800 0.138 0.000 2.728 184 G HA2 0.572 4.541 3.960 0.015 0.000 0.294 184 G HA3 0.572 4.541 3.960 0.015 0.000 0.294 184 G C -1.646 173.380 174.900 0.211 0.000 1.398 184 G CA -0.945 44.197 45.100 0.069 0.000 1.183 184 G HN 1.101 nan 8.290 nan 0.000 0.578 185 Y N 0.909 121.242 120.300 0.055 0.000 2.524 185 Y HA 0.825 5.383 4.550 0.013 0.000 0.347 185 Y C -1.141 174.840 175.900 0.135 0.000 1.005 185 Y CA -1.905 56.274 58.100 0.132 0.000 1.025 185 Y CB 1.926 40.404 38.460 0.031 0.000 1.275 185 Y HN 0.582 nan 8.280 nan 0.000 0.460 186 I N 3.625 124.402 120.570 0.345 0.000 2.404 186 I HA 0.484 4.663 4.170 0.015 0.000 0.293 186 I C -1.191 175.034 176.117 0.180 0.000 0.992 186 I CA -0.875 60.505 61.300 0.134 0.000 1.149 186 I CB 1.178 39.262 38.000 0.139 0.000 1.315 186 I HN 0.833 nan 8.210 nan 0.000 0.446 187 K N 7.008 127.379 120.400 -0.048 0.000 2.376 187 K HA 0.454 4.783 4.320 0.015 0.000 0.257 187 K C -1.794 174.580 176.600 -0.377 0.000 0.939 187 K CA -0.558 55.719 56.287 -0.016 0.000 0.809 187 K CB 1.188 33.770 32.500 0.137 0.000 1.121 187 K HN 0.419 nan 8.250 nan 0.000 0.425 188 F N 4.695 124.342 119.950 -0.505 0.000 2.415 188 F HA 0.400 4.935 4.527 0.013 0.000 0.348 188 F C -0.046 175.515 175.800 -0.398 0.000 1.119 188 F CA -0.792 56.852 58.000 -0.593 0.000 1.069 188 F CB 0.922 39.201 39.000 -1.202 0.000 1.124 188 F HN 0.289 nan 8.300 nan 0.000 0.472 189 I N 3.393 123.931 120.570 -0.054 0.000 2.328 189 I HA 0.217 4.396 4.170 0.015 0.000 0.287 189 I C -0.085 176.071 176.117 0.064 0.000 1.012 189 I CA -0.416 60.890 61.300 0.011 0.000 1.195 189 I CB 0.782 38.779 38.000 -0.005 0.000 1.350 189 I HN 0.531 nan 8.210 nan 0.000 0.464 190 E N 4.468 124.737 120.200 0.115 0.000 2.349 190 E HA 0.108 4.467 4.350 0.015 0.000 0.265 190 E C 0.558 177.204 176.600 0.078 0.000 1.064 190 E CA -0.351 56.123 56.400 0.123 0.000 0.886 190 E CB 0.736 30.536 29.700 0.167 0.000 1.036 190 E HN 0.552 nan 8.360 nan 0.000 0.413 191 N N 1.826 120.565 118.700 0.064 0.000 2.573 191 N HA -0.166 4.583 4.740 0.015 0.000 0.187 191 N C 0.504 176.038 175.510 0.040 0.000 1.107 191 N CA 0.629 53.706 53.050 0.044 0.000 0.918 191 N CB -0.276 38.234 38.487 0.038 0.000 0.966 191 N HN 0.393 nan 8.380 nan 0.000 0.448 192 N N -0.877 117.851 118.700 0.048 0.000 2.314 192 N HA 0.156 4.905 4.740 0.015 0.000 0.200 192 N C 1.179 176.714 175.510 0.042 0.000 1.135 192 N CA 0.396 53.470 53.050 0.039 0.000 0.835 192 N CB -0.261 38.249 38.487 0.038 0.000 0.989 192 N HN 0.294 nan 8.380 nan 0.000 0.478 193 G N -0.097 108.731 108.800 0.047 0.000 2.234 193 G HA2 -0.367 3.602 3.960 0.015 0.000 0.260 193 G HA3 -0.367 3.602 3.960 0.015 0.000 0.260 193 G C 0.032 174.973 174.900 0.067 0.000 0.987 193 G CA 0.189 45.317 45.100 0.047 0.000 0.625 193 G HN 0.698 nan 8.290 nan 0.000 0.532 194 N N 1.599 120.352 118.700 0.088 0.000 2.483 194 N HA 0.473 5.221 4.740 0.015 0.000 0.264 194 N C 0.429 176.046 175.510 0.180 0.000 1.197 194 N CA 1.186 54.313 53.050 0.128 0.000 0.927 194 N CB 0.576 39.146 38.487 0.138 0.000 1.065 194 N HN 0.613 nan 8.380 nan 0.000 0.461 195 T N 0.422 115.090 114.554 0.190 0.000 2.887 195 T HA 0.754 5.113 4.350 0.015 0.000 0.288 195 T C -0.602 174.281 174.700 0.305 0.000 1.021 195 T CA -0.810 61.395 62.100 0.175 0.000 1.000 195 T CB 0.784 69.720 68.868 0.113 0.000 1.034 195 T HN 0.380 nan 8.240 nan 0.000 0.467 196 F N -1.141 118.866 119.950 0.095 0.000 2.685 196 F HA 0.909 5.443 4.527 0.013 0.000 0.315 196 F C -1.838 174.018 175.800 0.095 0.000 1.126 196 F CA -1.760 56.231 58.000 -0.016 0.000 0.950 196 F CB 1.267 40.166 39.000 -0.169 0.000 1.360 196 F HN 0.942 nan 8.300 nan 0.000 0.469 197 W N 0.349 121.613 121.300 -0.060 0.000 3.167 197 W HA 0.695 5.361 4.660 0.011 0.000 0.324 197 W C -2.856 173.629 176.519 -0.056 0.000 1.230 197 W CA -1.396 55.894 57.345 -0.091 0.000 1.184 197 W CB 0.733 30.217 29.460 0.041 0.000 1.414 197 W HN 0.618 nan 8.180 nan 0.000 0.551 198 Y N 1.368 121.980 120.300 0.520 0.000 2.409 198 Y HA 0.229 4.789 4.550 0.017 0.000 0.343 198 Y C 0.291 176.528 175.900 0.561 0.000 0.973 198 Y CA -1.387 56.919 58.100 0.343 0.000 1.064 198 Y CB 0.989 39.624 38.460 0.292 0.000 1.207 198 Y HN 0.272 nan 8.280 nan 0.000 0.452 199 D N 2.715 123.498 120.400 0.639 0.000 2.371 199 D HA 0.106 4.754 4.640 0.015 0.000 0.256 199 D C 0.457 177.064 176.300 0.511 0.000 1.193 199 D CA 0.230 54.549 54.000 0.533 0.000 0.881 199 D CB 0.977 41.969 40.800 0.320 0.000 1.143 199 D HN 0.649 nan 8.370 nan 0.000 0.473 200 M N 2.534 122.391 119.600 0.427 0.000 2.595 200 M HA 0.043 4.532 4.480 0.015 0.000 0.248 200 M C 0.355 176.842 176.300 0.311 0.000 1.119 200 M CA 0.462 55.989 55.300 0.379 0.000 1.079 200 M CB 0.219 32.968 32.600 0.248 0.000 1.472 200 M HN 0.209 nan 8.290 nan 0.000 0.501 201 M N 1.405 121.178 119.600 0.288 0.000 2.423 201 M HA 0.417 4.906 4.480 0.015 0.000 0.335 201 M C -2.315 174.059 176.300 0.124 0.000 1.177 201 M CA -2.735 52.663 55.300 0.162 0.000 1.038 201 M CB 0.551 33.274 32.600 0.205 0.000 1.641 201 M HN -0.242 nan 8.290 nan 0.000 0.455 202 P HA 0.189 nan 4.420 nan 0.000 0.271 202 P C -0.713 176.403 177.300 -0.306 0.000 1.218 202 P CA -0.347 62.520 63.100 -0.388 0.000 0.780 202 P CB 0.225 31.163 31.700 -1.268 0.000 0.901 203 A N 4.873 127.491 122.820 -0.336 0.000 2.520 203 A HA 0.270 4.599 4.320 0.015 0.000 0.235 203 A C -1.745 175.744 177.584 -0.159 0.000 1.065 203 A CA -0.721 50.956 52.037 -0.599 0.000 0.764 203 A CB -1.543 17.331 19.000 -0.210 0.000 1.002 203 A HN 0.468 nan 8.150 nan 0.000 0.502 204 P HA 0.464 nan 4.420 nan 0.000 0.272 204 P C 0.461 177.838 177.300 0.129 0.000 1.230 204 P CA 1.099 64.251 63.100 0.087 0.000 0.788 204 P CB 0.719 32.457 31.700 0.063 0.000 0.949 205 G N 1.765 110.640 108.800 0.124 0.000 2.353 205 G HA2 -0.020 3.949 3.960 0.015 0.000 0.615 205 G HA3 -0.020 3.949 3.960 0.015 0.000 0.615 205 G C -0.370 174.519 174.900 -0.019 0.000 1.280 205 G CA 0.121 45.264 45.100 0.070 0.000 1.000 205 G HN 0.524 nan 8.290 nan 0.000 0.516 206 D N -0.847 119.526 120.400 -0.045 0.000 2.379 206 D HA 0.301 4.950 4.640 0.015 0.000 0.208 206 D C 0.789 177.047 176.300 -0.070 0.000 1.065 206 D CA 0.749 54.666 54.000 -0.137 0.000 0.848 206 D CB 0.285 41.031 40.800 -0.090 0.000 0.949 206 D HN 0.654 nan 8.370 nan 0.000 0.509 207 K N -0.262 120.181 120.400 0.071 0.000 2.259 207 K HA 0.548 4.877 4.320 0.015 0.000 0.249 207 K C -1.353 175.469 176.600 0.370 0.000 0.942 207 K CA -1.063 55.315 56.287 0.151 0.000 0.816 207 K CB 1.287 33.839 32.500 0.086 0.000 1.155 207 K HN -0.071 nan 8.250 nan 0.000 0.428 208 F N 2.040 122.113 119.950 0.205 0.000 2.427 208 F HA 0.346 4.854 4.527 -0.032 0.000 0.346 208 F C -0.807 175.020 175.800 0.045 0.000 1.120 208 F CA -1.268 56.809 58.000 0.129 0.000 1.033 208 F CB 1.402 40.445 39.000 0.070 0.000 1.126 208 F HN 0.729 nan 8.300 nan 0.000 0.462 209 D N 5.615 125.735 120.400 -0.467 0.000 2.467 209 D HA 0.148 4.796 4.640 0.015 0.000 0.220 209 D C 0.811 176.596 176.300 -0.859 0.000 1.103 209 D CA 0.083 53.803 54.000 -0.466 0.000 0.886 209 D CB 0.969 41.624 40.800 -0.242 0.000 1.025 209 D HN 0.749 nan 8.370 nan 0.000 0.514 210 Q N 1.385 120.689 119.800 -0.826 0.000 2.112 210 Q HA -0.191 4.158 4.340 0.015 0.000 0.206 210 Q C 1.683 177.382 176.000 -0.501 0.000 0.987 210 Q CA 1.482 56.922 55.803 -0.606 0.000 0.858 210 Q CB -0.081 28.534 28.738 -0.205 0.000 0.905 210 Q HN 0.415 nan 8.270 nan 0.000 0.420 211 S N 0.572 115.901 115.700 -0.619 0.000 2.368 211 S HA -0.172 4.306 4.470 0.015 0.000 0.224 211 S C 1.926 176.331 174.600 -0.326 0.000 1.029 211 S CA 1.362 59.147 58.200 -0.692 0.000 0.988 211 S CB -0.032 62.855 63.200 -0.522 0.000 0.838 211 S HN 0.291 nan 8.310 nan 0.000 0.462 212 K N -0.987 119.241 120.400 -0.287 0.000 2.103 212 K HA -0.119 4.210 4.320 0.015 0.000 0.204 212 K C 2.034 178.468 176.600 -0.277 0.000 1.052 212 K CA 1.252 57.396 56.287 -0.238 0.000 0.945 212 K CB -0.412 31.992 32.500 -0.159 0.000 0.722 212 K HN 0.516 nan 8.250 nan 0.000 0.443 213 Y N 1.533 121.619 120.300 -0.356 0.000 2.089 213 Y HA -0.194 4.372 4.550 0.027 0.000 0.282 213 Y C 1.681 177.402 175.900 -0.299 0.000 1.139 213 Y CA 1.755 59.709 58.100 -0.242 0.000 1.123 213 Y CB -0.294 38.084 38.460 -0.137 0.000 0.980 213 Y HN -0.020 nan 8.280 nan 0.000 0.493 214 L N -0.016 121.014 121.223 -0.321 0.000 2.362 214 L HA -0.228 4.121 4.340 0.015 0.000 0.219 214 L C 2.619 179.061 176.870 -0.713 0.000 1.134 214 L CA 1.096 55.750 54.840 -0.309 0.000 0.807 214 L CB -0.522 41.665 42.059 0.214 0.000 0.927 214 L HN 0.396 nan 8.230 nan 0.000 0.447 215 M N 0.457 119.422 119.600 -1.057 0.000 2.260 215 M HA -0.280 4.209 4.480 0.015 0.000 0.261 215 M C 2.407 178.213 176.300 -0.824 0.000 1.066 215 M CA 1.775 56.226 55.300 -1.414 0.000 1.082 215 M CB -0.086 31.991 32.600 -0.871 0.000 1.388 215 M HN 0.415 nan 8.290 nan 0.000 0.419 216 M N -1.460 117.702 119.600 -0.730 0.000 2.202 216 M HA -0.220 4.269 4.480 0.015 0.000 0.262 216 M C 0.990 177.010 176.300 -0.466 0.000 1.063 216 M CA 1.755 56.691 55.300 -0.607 0.000 1.097 216 M CB -1.167 30.980 32.600 -0.754 0.000 1.382 216 M HN 0.131 nan 8.290 nan 0.000 0.413 217 Y N 2.196 122.267 120.300 -0.381 0.000 2.616 217 Y HA -0.028 4.530 4.550 0.013 0.000 0.296 217 Y C 2.151 177.992 175.900 -0.098 0.000 1.154 217 Y CA 0.817 58.787 58.100 -0.217 0.000 1.325 217 Y CB -1.662 36.731 38.460 -0.113 0.000 1.007 217 Y HN 0.643 nan 8.280 nan 0.000 0.542 218 N N 0.299 119.002 118.700 0.005 0.000 2.364 218 N HA -0.188 4.561 4.740 0.015 0.000 0.183 218 N C 0.987 176.508 175.510 0.018 0.000 1.022 218 N CA 1.064 54.149 53.050 0.059 0.000 0.883 218 N CB -0.416 38.087 38.487 0.027 0.000 0.965 218 N HN 0.297 nan 8.380 nan 0.000 0.438 219 D N 0.336 120.725 120.400 -0.018 0.000 2.351 219 D HA -0.209 4.440 4.640 0.015 0.000 0.216 219 D C 0.330 176.627 176.300 -0.006 0.000 0.968 219 D CA 0.520 54.505 54.000 -0.026 0.000 0.899 219 D CB -0.769 39.989 40.800 -0.070 0.000 0.907 219 D HN 0.299 nan 8.370 nan 0.000 0.514 220 N N -0.934 117.775 118.700 0.016 0.000 2.714 220 N HA -0.252 4.497 4.740 0.015 0.000 0.250 220 N C -0.823 174.675 175.510 -0.020 0.000 1.117 220 N CA 0.929 53.984 53.050 0.009 0.000 0.719 220 N CB -1.073 37.441 38.487 0.045 0.000 1.081 220 N HN 0.273 nan 8.380 nan 0.000 0.557 221 K N 0.837 121.202 120.400 -0.058 0.000 2.466 221 K HA 0.082 4.411 4.320 0.015 0.000 0.278 221 K C -0.106 176.438 176.600 -0.093 0.000 1.048 221 K CA 0.688 56.891 56.287 -0.141 0.000 1.088 221 K CB 0.013 32.327 32.500 -0.310 0.000 0.884 221 K HN 0.302 nan 8.250 nan 0.000 0.478 222 T N 0.861 115.372 114.554 -0.071 0.000 2.912 222 T HA 0.726 5.085 4.350 0.015 0.000 0.288 222 T C -0.232 174.472 174.700 0.008 0.000 1.030 222 T CA -0.593 61.491 62.100 -0.026 0.000 1.020 222 T CB 1.381 70.241 68.868 -0.013 0.000 1.056 222 T HN 0.457 nan 8.240 nan 0.000 0.480 223 V N -1.367 118.577 119.914 0.050 0.000 3.078 223 V HA 0.668 4.797 4.120 0.015 0.000 0.311 223 V C -0.908 175.233 176.094 0.079 0.000 1.138 223 V CA -1.263 61.098 62.300 0.101 0.000 1.007 223 V CB 1.753 33.691 31.823 0.193 0.000 1.045 223 V HN 0.967 nan 8.190 nan 0.000 0.432 224 D N 2.061 122.511 120.400 0.083 0.000 2.342 224 D HA 0.247 4.896 4.640 0.015 0.000 0.260 224 D C 1.534 177.897 176.300 0.105 0.000 1.278 224 D CA 0.826 54.873 54.000 0.078 0.000 0.910 224 D CB 1.365 42.206 40.800 0.067 0.000 1.079 224 D HN 0.888 nan 8.370 nan 0.000 0.496 225 S N 3.717 119.494 115.700 0.128 0.000 2.400 225 S HA -0.288 4.191 4.470 0.015 0.000 0.232 225 S C 1.748 176.414 174.600 0.110 0.000 1.025 225 S CA 1.063 59.345 58.200 0.138 0.000 0.993 225 S CB -0.237 63.080 63.200 0.195 0.000 0.808 225 S HN 0.602 nan 8.310 nan 0.000 0.478 226 K N 1.388 121.876 120.400 0.146 0.000 2.296 226 K HA 0.034 4.363 4.320 0.015 0.000 0.200 226 K C 1.691 178.317 176.600 0.044 0.000 1.048 226 K CA 1.242 57.583 56.287 0.089 0.000 0.966 226 K CB -0.061 32.537 32.500 0.164 0.000 0.754 226 K HN 0.581 nan 8.250 nan 0.000 0.466 227 S N -0.861 114.872 115.700 0.054 0.000 2.604 227 S HA 0.127 4.606 4.470 0.015 0.000 0.235 227 S C 0.353 174.974 174.600 0.034 0.000 1.043 227 S CA -0.609 57.613 58.200 0.036 0.000 0.997 227 S CB 0.395 63.621 63.200 0.042 0.000 0.956 227 S HN 0.036 nan 8.310 nan 0.000 0.535 228 V N 2.655 122.600 119.914 0.052 0.000 2.811 228 V HA 0.405 4.534 4.120 0.015 0.000 0.302 228 V C -0.602 175.495 176.094 0.006 0.000 1.063 228 V CA -0.117 62.222 62.300 0.065 0.000 1.088 228 V CB 1.091 32.997 31.823 0.138 0.000 0.982 228 V HN 0.438 nan 8.190 nan 0.000 0.485 229 K N 6.181 126.569 120.400 -0.020 0.000 2.267 229 K HA 0.685 5.014 4.320 0.015 0.000 0.246 229 K C -1.298 175.195 176.600 -0.178 0.000 0.954 229 K CA -0.605 55.627 56.287 -0.091 0.000 0.824 229 K CB 2.297 34.754 32.500 -0.072 0.000 1.167 229 K HN 0.537 nan 8.250 nan 0.000 0.431 230 I N 1.680 122.090 120.570 -0.266 0.000 2.499 230 I HA 0.251 4.430 4.170 0.015 0.000 0.288 230 I C -0.829 175.092 176.117 -0.326 0.000 1.048 230 I CA -0.632 60.410 61.300 -0.431 0.000 1.062 230 I CB 2.168 39.836 38.000 -0.554 0.000 1.238 230 I HN 0.505 nan 8.210 nan 0.000 0.426 231 E N 5.176 125.201 120.200 -0.291 0.000 2.199 231 E HA 0.500 4.859 4.350 0.015 0.000 0.265 231 E C -1.300 175.124 176.600 -0.294 0.000 0.882 231 E CA -0.738 55.525 56.400 -0.229 0.000 0.759 231 E CB 3.203 32.834 29.700 -0.114 0.000 1.148 231 E HN 0.213 nan 8.360 nan 0.000 0.412 232 V N 4.192 123.914 119.914 -0.320 0.000 2.394 232 V HA 0.199 4.328 4.120 0.015 0.000 0.282 232 V C -0.402 175.435 176.094 -0.428 0.000 1.031 232 V CA -0.550 61.565 62.300 -0.307 0.000 0.881 232 V CB 0.848 32.554 31.823 -0.194 0.000 0.982 232 V HN 0.663 nan 8.190 nan 0.000 0.451 233 H N 6.244 124.994 119.070 -0.533 0.000 2.587 233 H HA 0.557 5.121 4.556 0.014 0.000 0.325 233 H C -0.921 174.166 175.328 -0.401 0.000 1.012 233 H CA -0.409 55.327 56.048 -0.519 0.000 1.213 233 H CB 1.858 31.069 29.762 -0.918 0.000 1.431 233 H HN 0.419 nan 8.280 nan 0.000 0.492 234 L N 2.559 123.695 121.223 -0.145 0.000 2.362 234 L HA 0.403 4.752 4.340 0.015 0.000 0.271 234 L C 0.458 177.349 176.870 0.035 0.000 1.002 234 L CA -0.877 53.877 54.840 -0.145 0.000 0.818 234 L CB 2.284 44.044 42.059 -0.499 0.000 1.298 234 L HN 0.561 nan 8.230 nan 0.000 0.420 235 T N -2.272 112.355 114.554 0.123 0.000 2.855 235 T HA 0.622 4.981 4.350 0.015 0.000 0.281 235 T C -0.018 174.836 174.700 0.256 0.000 1.007 235 T CA -0.719 61.481 62.100 0.167 0.000 1.009 235 T CB 1.645 70.582 68.868 0.114 0.000 0.983 235 T HN 0.642 nan 8.240 nan 0.000 0.455 236 T N 0.471 115.136 114.554 0.186 0.000 2.918 236 T HA 0.400 4.759 4.350 0.015 0.000 0.283 236 T C 1.362 176.095 174.700 0.055 0.000 1.001 236 T CA -1.062 61.095 62.100 0.095 0.000 1.041 236 T CB 1.055 69.931 68.868 0.013 0.000 1.028 236 T HN 0.564 nan 8.240 nan 0.000 0.511 237 K N 1.878 122.286 120.400 0.014 0.000 2.030 237 K HA -0.243 4.086 4.320 0.015 0.000 0.222 237 K C 1.697 178.311 176.600 0.025 0.000 1.056 237 K CA 2.472 58.770 56.287 0.019 0.000 0.957 237 K CB -0.628 31.867 32.500 -0.008 0.000 0.727 237 K HN 0.731 nan 8.250 nan 0.000 0.452 238 N N -0.986 117.723 118.700 0.014 0.000 2.429 238 N HA 0.074 4.823 4.740 0.015 0.000 0.220 238 N C 0.943 176.465 175.510 0.020 0.000 1.024 238 N CA 0.623 53.682 53.050 0.015 0.000 1.105 238 N CB 0.007 38.499 38.487 0.007 0.000 1.376 238 N HN 0.199 nan 8.380 nan 0.000 0.565 239 G N 0.000 108.810 108.800 0.017 0.000 5.446 239 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 239 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 239 G CA 0.000 45.112 45.100 0.020 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925