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 3kyk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPGT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ YDKWPLTFGG 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 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 2 I N 1.576 122.140 120.570 -0.011 0.000 3.085 2 I HA -0.210 3.970 4.170 0.016 0.000 0.302 2 I C 0.609 176.718 176.117 -0.012 0.000 1.234 2 I CA 1.007 62.304 61.300 -0.006 0.000 1.396 2 I CB 0.123 38.118 38.000 -0.007 0.000 1.385 2 I HN 0.155 nan 8.210 nan 0.000 0.533 3 Q N 7.329 127.130 119.800 0.003 0.000 2.290 3 Q HA 0.467 4.817 4.340 0.016 0.000 0.259 3 Q C -0.639 175.372 176.000 0.018 0.000 0.941 3 Q CA -0.434 55.374 55.803 0.009 0.000 0.912 3 Q CB 1.282 30.029 28.738 0.015 0.000 1.244 3 Q HN 0.389 nan 8.270 nan 0.000 0.441 4 M N 1.505 121.116 119.600 0.019 0.000 2.409 4 M HA 0.503 4.993 4.480 0.016 0.000 0.329 4 M C -0.210 176.121 176.300 0.050 0.000 1.180 4 M CA -0.368 54.946 55.300 0.024 0.000 1.053 4 M CB 1.356 33.955 32.600 -0.002 0.000 1.586 4 M HN 0.633 nan 8.290 nan 0.000 0.461 5 T N 2.140 116.730 114.554 0.060 0.000 3.293 5 T HA 0.467 4.827 4.350 0.016 0.000 0.320 5 T C -1.315 173.439 174.700 0.090 0.000 0.995 5 T CA -0.641 61.502 62.100 0.073 0.000 1.041 5 T CB 0.861 69.767 68.868 0.063 0.000 1.058 5 T HN 0.667 nan 8.240 nan 0.000 0.453 6 Q N 3.044 122.903 119.800 0.099 0.000 2.271 6 Q HA 0.432 4.782 4.340 0.016 0.000 0.258 6 Q C 0.922 176.987 176.000 0.109 0.000 0.936 6 Q CA -0.721 55.155 55.803 0.122 0.000 0.909 6 Q CB 2.014 30.834 28.738 0.137 0.000 1.253 6 Q HN 0.758 nan 8.270 nan 0.000 0.440 7 S N 3.081 118.853 115.700 0.120 0.000 2.361 7 S HA -0.081 4.398 4.470 0.016 0.000 0.214 7 S C -0.720 173.926 174.600 0.076 0.000 1.034 7 S CA 1.383 59.640 58.200 0.095 0.000 1.025 7 S CB -0.554 62.706 63.200 0.101 0.000 0.996 7 S HN 0.583 nan 8.310 nan 0.000 0.422 8 P HA 0.269 nan 4.420 nan 0.000 0.215 8 P C 1.321 178.658 177.300 0.062 0.000 1.157 8 P CA 1.465 64.601 63.100 0.061 0.000 0.856 8 P CB -0.500 31.233 31.700 0.055 0.000 0.786 9 G N -1.110 107.731 108.800 0.069 0.000 2.729 9 G HA2 -0.213 3.756 3.960 0.016 0.000 0.216 9 G HA3 -0.213 3.756 3.960 0.016 0.000 0.216 9 G C 0.423 175.362 174.900 0.065 0.000 1.252 9 G CA 0.538 45.676 45.100 0.062 0.000 0.751 9 G HN 0.744 nan 8.290 nan 0.000 0.527 10 T N -1.543 113.052 114.554 0.068 0.000 2.907 10 T HA 0.799 5.158 4.350 0.016 0.000 0.290 10 T C -1.143 173.604 174.700 0.078 0.000 1.066 10 T CA -0.260 61.890 62.100 0.083 0.000 1.012 10 T CB 2.751 71.672 68.868 0.088 0.000 1.184 10 T HN 1.426 nan 8.240 nan 0.000 0.522 11 L N 0.657 121.936 121.223 0.094 0.000 2.614 11 L HA 0.655 5.004 4.340 0.016 0.000 0.264 11 L C -0.973 175.958 176.870 0.101 0.000 0.940 11 L CA -0.225 54.661 54.840 0.078 0.000 0.903 11 L CB 2.290 44.380 42.059 0.051 0.000 1.306 11 L HN 0.871 nan 8.230 nan 0.000 0.410 12 S N 5.334 121.090 115.700 0.094 0.000 2.498 12 S HA 0.836 5.316 4.470 0.016 0.000 0.324 12 S C -0.952 173.697 174.600 0.080 0.000 1.071 12 S CA -0.370 57.900 58.200 0.115 0.000 1.113 12 S CB 0.211 63.493 63.200 0.137 0.000 0.976 12 S HN 0.546 nan 8.310 nan 0.000 0.462 13 L N 2.774 124.036 121.223 0.064 0.000 2.381 13 L HA 0.534 4.884 4.340 0.016 0.000 0.268 13 L C 0.319 177.194 176.870 0.008 0.000 0.997 13 L CA -0.777 54.079 54.840 0.027 0.000 0.818 13 L CB 2.127 44.187 42.059 0.002 0.000 1.310 13 L HN 0.514 nan 8.230 nan 0.000 0.416 14 S N 3.391 119.086 115.700 -0.009 0.000 2.549 14 S HA 0.277 4.757 4.470 0.016 0.000 0.283 14 S C -2.203 172.371 174.600 -0.044 0.000 1.320 14 S CA -0.999 57.179 58.200 -0.037 0.000 1.058 14 S CB 0.548 63.729 63.200 -0.031 0.000 0.882 14 S HN 0.292 nan 8.310 nan 0.000 0.498 15 P HA 0.263 nan 4.420 nan 0.000 0.269 15 P C 0.975 178.245 177.300 -0.050 0.000 1.215 15 P CA 0.669 63.737 63.100 -0.053 0.000 0.780 15 P CB 0.373 32.038 31.700 -0.058 0.000 0.898 16 G N 0.723 109.492 108.800 -0.053 0.000 2.399 16 G HA2 -0.168 3.802 3.960 0.016 0.000 0.216 16 G HA3 -0.168 3.802 3.960 0.016 0.000 0.216 16 G C 0.115 174.982 174.900 -0.055 0.000 1.096 16 G CA -0.240 44.830 45.100 -0.051 0.000 0.650 16 G HN 0.565 nan 8.290 nan 0.000 0.512 17 E N 1.167 121.336 120.200 -0.053 0.000 2.345 17 E HA 0.518 4.878 4.350 0.016 0.000 0.259 17 E C 0.654 177.212 176.600 -0.071 0.000 1.117 17 E CA -0.480 55.888 56.400 -0.053 0.000 0.913 17 E CB 0.549 30.226 29.700 -0.039 0.000 1.057 17 E HN 0.493 nan 8.360 nan 0.000 0.432 18 R N 0.087 120.545 120.500 -0.070 0.000 2.410 18 R HA 0.525 4.875 4.340 0.016 0.000 0.288 18 R C -0.412 175.833 176.300 -0.091 0.000 1.051 18 R CA -0.388 55.658 56.100 -0.090 0.000 1.021 18 R CB 1.106 31.357 30.300 -0.081 0.000 1.032 18 R HN 0.447 nan 8.270 nan 0.000 0.481 19 A N 1.815 124.561 122.820 -0.123 0.000 2.342 19 A HA 0.549 4.879 4.320 0.016 0.000 0.323 19 A C -0.716 176.783 177.584 -0.141 0.000 1.125 19 A CA -0.527 51.435 52.037 -0.125 0.000 0.785 19 A CB 1.724 20.631 19.000 -0.156 0.000 1.221 19 A HN 0.587 nan 8.150 nan 0.000 0.463 20 T N 3.475 117.965 114.554 -0.108 0.000 2.965 20 T HA 0.528 4.887 4.350 0.016 0.000 0.306 20 T C -0.683 173.981 174.700 -0.060 0.000 0.991 20 T CA -0.183 61.861 62.100 -0.093 0.000 1.001 20 T CB 0.230 69.062 68.868 -0.061 0.000 0.984 20 T HN 0.517 nan 8.240 nan 0.000 0.446 21 L N 1.658 122.841 121.223 -0.068 0.000 2.346 21 L HA 0.783 5.133 4.340 0.016 0.000 0.274 21 L C 0.110 177.075 176.870 0.158 0.000 1.007 21 L CA -1.007 53.852 54.840 0.031 0.000 0.818 21 L CB 1.879 43.954 42.059 0.027 0.000 1.284 21 L HN 0.448 nan 8.230 nan 0.000 0.424 22 S N 0.557 116.380 115.700 0.205 0.000 2.638 22 S HA 0.600 5.080 4.470 0.016 0.000 0.298 22 S C -0.886 173.906 174.600 0.319 0.000 1.111 22 S CA -0.573 57.785 58.200 0.264 0.000 1.027 22 S CB 2.023 65.320 63.200 0.163 0.000 1.064 22 S HN 0.738 nan 8.310 nan 0.000 0.525 23 c N 3.398 122.203 118.600 0.341 0.000 2.620 23 c HA 0.591 5.170 4.570 0.016 0.000 0.356 23 c C -0.624 173.630 174.090 0.274 0.000 1.082 23 c CA -0.608 55.862 56.329 0.235 0.000 1.293 23 c CB 0.010 42.553 42.510 0.056 0.000 1.836 23 c HN 0.989 nan 8.230 nan 0.000 0.453 24 R N 4.671 125.279 120.500 0.179 0.000 2.445 24 R HA 0.761 5.111 4.340 0.016 0.000 0.308 24 R C -0.414 175.967 176.300 0.134 0.000 0.961 24 R CA -0.066 56.127 56.100 0.155 0.000 0.862 24 R CB 1.644 32.002 30.300 0.097 0.000 1.144 24 R HN 0.868 nan 8.270 nan 0.000 0.447 25 A N 2.354 125.269 122.820 0.158 0.000 2.306 25 A HA 0.254 4.583 4.320 0.016 0.000 0.314 25 A C 1.023 178.651 177.584 0.074 0.000 1.164 25 A CA -0.323 51.785 52.037 0.117 0.000 0.822 25 A CB 1.129 20.233 19.000 0.174 0.000 1.130 25 A HN 0.951 nan 8.150 nan 0.000 0.496 26 S N 0.892 116.623 115.700 0.050 0.000 2.474 26 S HA 0.029 4.509 4.470 0.016 0.000 0.235 26 S C 0.540 175.161 174.600 0.036 0.000 0.997 26 S CA 1.030 59.252 58.200 0.038 0.000 0.949 26 S CB -0.513 62.704 63.200 0.029 0.000 0.766 26 S HN 0.997 nan 8.310 nan 0.000 0.517 27 Q N -0.333 119.492 119.800 0.042 0.000 2.633 27 Q HA 0.529 4.878 4.340 0.016 0.000 0.289 27 Q C -1.010 175.022 176.000 0.054 0.000 0.940 27 Q CA -0.883 54.944 55.803 0.040 0.000 0.785 27 Q CB 0.830 29.588 28.738 0.033 0.000 1.467 27 Q HN 0.027 nan 8.270 nan 0.000 0.401 28 S N 0.101 115.831 115.700 0.050 0.000 2.537 28 S HA 0.116 4.595 4.470 0.016 0.000 0.286 28 S C 0.293 174.945 174.600 0.087 0.000 1.299 28 S CA -0.172 58.067 58.200 0.065 0.000 1.067 28 S CB 0.599 63.824 63.200 0.041 0.000 0.864 28 S HN 0.487 nan 8.310 nan 0.000 0.494 29 V N 4.731 124.724 119.914 0.133 0.000 3.660 29 V HA 0.086 4.216 4.120 0.016 0.000 0.276 29 V C 1.256 177.429 176.094 0.131 0.000 1.317 29 V CA 0.920 63.295 62.300 0.124 0.000 1.097 29 V CB -1.427 30.455 31.823 0.098 0.000 0.863 29 V HN 1.279 nan 8.190 nan 0.000 0.438 30 S N 1.615 117.384 115.700 0.113 0.000 4.054 30 S HA -0.380 4.100 4.470 0.016 0.000 0.618 30 S C 1.397 175.990 174.600 -0.013 0.000 2.026 30 S CA 1.738 59.940 58.200 0.004 0.000 4.205 30 S CB -1.873 61.268 63.200 -0.098 0.000 0.233 30 S HN 1.145 nan 8.310 nan 0.000 0.612 31 S N 0.179 115.668 115.700 -0.352 0.000 2.548 31 S HA 0.270 4.749 4.470 0.016 0.000 0.215 31 S C 0.499 174.840 174.600 -0.432 0.000 0.976 31 S CA 0.255 58.263 58.200 -0.321 0.000 0.908 31 S CB -0.497 62.460 63.200 -0.405 0.000 0.781 31 S HN 0.676 nan 8.310 nan 0.000 0.519 32 Y N 1.996 122.135 120.300 -0.268 0.000 2.632 32 Y HA 0.616 5.170 4.550 0.006 0.000 0.336 32 Y C -0.258 175.082 175.900 -0.934 0.000 1.237 32 Y CA -0.829 56.813 58.100 -0.764 0.000 1.595 32 Y CB -0.025 37.827 38.460 -1.013 0.000 1.508 32 Y HN 0.168 nan 8.280 nan 0.000 0.480 33 L N 2.389 123.374 121.223 -0.396 0.000 2.528 33 L HA 0.813 5.163 4.340 0.016 0.000 0.267 33 L C -0.776 176.078 176.870 -0.028 0.000 0.961 33 L CA -0.480 54.136 54.840 -0.373 0.000 0.866 33 L CB 1.207 42.719 42.059 -0.912 0.000 1.248 33 L HN 0.430 nan 8.230 nan 0.000 0.404 34 A N 4.170 127.013 122.820 0.039 0.000 2.293 34 A HA 0.719 5.048 4.320 0.016 0.000 0.302 34 A C -1.523 175.899 177.584 -0.269 0.000 1.119 34 A CA -0.435 51.569 52.037 -0.054 0.000 0.823 34 A CB 0.763 19.691 19.000 -0.119 0.000 1.097 34 A HN 0.722 nan 8.150 nan 0.000 0.491 35 W N 1.265 122.383 121.300 -0.302 0.000 2.781 35 W HA 0.574 5.243 4.660 0.016 0.000 0.333 35 W C -2.020 174.305 176.519 -0.322 0.000 1.047 35 W CA -0.497 56.756 57.345 -0.152 0.000 1.236 35 W CB 1.871 31.326 29.460 -0.008 0.000 1.394 35 W HN 0.700 nan 8.180 nan 0.000 0.466 36 Y N 1.590 122.140 120.300 0.416 0.000 2.524 36 Y HA 0.363 4.922 4.550 0.015 0.000 0.344 36 Y C 0.161 176.190 175.900 0.215 0.000 1.012 36 Y CA -0.955 57.308 58.100 0.273 0.000 1.068 36 Y CB 2.166 40.764 38.460 0.230 0.000 1.249 36 Y HN 0.273 nan 8.280 nan 0.000 0.468 37 Q N 2.370 122.266 119.800 0.160 0.000 2.333 37 Q HA 0.388 4.738 4.340 0.016 0.000 0.267 37 Q C -1.534 174.390 176.000 -0.127 0.000 1.012 37 Q CA -0.943 54.730 55.803 -0.216 0.000 0.824 37 Q CB 1.826 30.366 28.738 -0.330 0.000 1.290 37 Q HN 0.800 nan 8.270 nan 0.000 0.449 38 Q N 3.834 123.510 119.800 -0.206 0.000 2.464 38 Q HA 0.323 4.673 4.340 0.016 0.000 0.256 38 Q C -1.338 174.539 176.000 -0.204 0.000 1.020 38 Q CA -0.460 55.271 55.803 -0.119 0.000 0.716 38 Q CB 1.100 29.847 28.738 0.016 0.000 1.230 38 Q HN 0.482 nan 8.270 nan 0.000 0.494 39 K N 3.293 123.582 120.400 -0.185 0.000 2.180 39 K HA 0.398 4.728 4.320 0.016 0.000 0.251 39 K C -2.360 174.154 176.600 -0.142 0.000 1.014 39 K CA -1.533 54.631 56.287 -0.204 0.000 0.913 39 K CB 0.493 32.924 32.500 -0.116 0.000 1.008 39 K HN 0.422 nan 8.250 nan 0.000 0.490 40 P HA 0.169 nan 4.420 nan 0.000 0.289 40 P C -0.913 176.384 177.300 -0.006 0.000 1.293 40 P CA -0.788 62.280 63.100 -0.054 0.000 0.897 40 P CB 1.220 32.904 31.700 -0.027 0.000 1.166 41 G N 1.487 110.287 108.800 0.001 0.000 2.448 41 G HA2 0.465 4.434 3.960 0.016 0.000 0.309 41 G HA3 0.465 4.434 3.960 0.016 0.000 0.309 41 G C -0.309 174.577 174.900 -0.022 0.000 1.027 41 G CA -0.267 44.824 45.100 -0.015 0.000 1.104 41 G HN 0.533 nan 8.290 nan 0.000 0.428 42 Q N 1.155 120.934 119.800 -0.036 0.000 3.252 42 Q HA 0.772 5.121 4.340 0.016 0.000 0.324 42 Q C -0.492 175.478 176.000 -0.050 0.000 0.963 42 Q CA -1.221 54.560 55.803 -0.036 0.000 0.820 42 Q CB 1.298 30.020 28.738 -0.027 0.000 1.497 42 Q HN 0.448 nan 8.270 nan 0.000 0.484 43 A N 1.325 124.117 122.820 -0.046 0.000 2.276 43 A HA 0.539 4.869 4.320 0.016 0.000 0.300 43 A C -2.252 175.303 177.584 -0.048 0.000 1.235 43 A CA -1.408 50.596 52.037 -0.056 0.000 0.867 43 A CB -0.506 18.467 19.000 -0.045 0.000 1.137 43 A HN 0.384 nan 8.150 nan 0.000 0.527 44 P HA -0.035 nan 4.420 nan 0.000 0.263 44 P C -0.246 177.082 177.300 0.047 0.000 1.162 44 P CA 0.605 63.689 63.100 -0.025 0.000 0.758 44 P CB 0.277 31.894 31.700 -0.138 0.000 0.773 45 R N 3.152 123.709 120.500 0.094 0.000 2.387 45 R HA 0.415 4.764 4.340 0.016 0.000 0.314 45 R C -0.571 175.841 176.300 0.185 0.000 0.958 45 R CA -1.072 55.084 56.100 0.093 0.000 0.846 45 R CB 0.471 30.768 30.300 -0.005 0.000 1.147 45 R HN 0.319 nan 8.270 nan 0.000 0.447 46 L N 5.085 126.424 121.223 0.194 0.000 2.490 46 L HA 0.091 4.441 4.340 0.016 0.000 0.274 46 L C -0.286 176.574 176.870 -0.017 0.000 1.201 46 L CA 0.762 55.629 54.840 0.046 0.000 0.869 46 L CB 0.668 42.743 42.059 0.027 0.000 1.123 46 L HN 0.887 nan 8.230 nan 0.000 0.484 47 L N 4.609 125.804 121.223 -0.046 0.000 2.586 47 L HA 0.395 4.745 4.340 0.016 0.000 0.204 47 L C -0.030 176.864 176.870 0.038 0.000 1.053 47 L CA 0.014 54.817 54.840 -0.062 0.000 0.856 47 L CB 0.346 42.339 42.059 -0.110 0.000 1.192 47 L HN 0.488 nan 8.230 nan 0.000 0.484 48 I N -0.439 120.192 120.570 0.102 0.000 2.571 48 I HA 0.227 4.407 4.170 0.016 0.000 0.289 48 I C -1.372 174.866 176.117 0.201 0.000 1.115 48 I CA -0.558 60.831 61.300 0.148 0.000 1.045 48 I CB 2.257 40.354 38.000 0.162 0.000 1.238 48 I HN -0.032 nan 8.210 nan 0.000 0.424 49 Y N 2.261 122.604 120.300 0.072 0.000 2.524 49 Y HA 0.678 5.237 4.550 0.015 0.000 0.344 49 Y C 0.194 176.190 175.900 0.160 0.000 1.012 49 Y CA -1.230 56.933 58.100 0.106 0.000 1.068 49 Y CB 1.235 39.733 38.460 0.063 0.000 1.249 49 Y HN 0.650 nan 8.280 nan 0.000 0.468 50 D N 1.192 121.748 120.400 0.260 0.000 3.041 50 D HA -0.243 4.406 4.640 0.016 0.000 0.220 50 D C 0.983 177.294 176.300 0.018 0.000 1.157 50 D CA 1.907 55.959 54.000 0.086 0.000 0.876 50 D CB -0.990 39.780 40.800 -0.050 0.000 1.107 50 D HN 1.401 nan 8.370 nan 0.000 0.422 51 A N -2.194 120.681 122.820 0.092 0.000 1.467 51 A HA -0.425 3.905 4.320 0.016 0.000 0.224 51 A C 2.013 179.689 177.584 0.153 0.000 0.419 51 A CA 2.341 54.506 52.037 0.213 0.000 1.100 51 A CB -1.961 17.198 19.000 0.265 0.000 1.463 51 A HN 0.619 nan 8.150 nan 0.000 0.719 52 S N -0.064 115.659 115.700 0.039 0.000 2.478 52 S HA 0.101 4.581 4.470 0.016 0.000 0.222 52 S C 0.729 175.285 174.600 -0.074 0.000 1.008 52 S CA 0.669 58.865 58.200 -0.006 0.000 0.928 52 S CB -0.156 63.028 63.200 -0.027 0.000 0.781 52 S HN 0.726 nan 8.310 nan 0.000 0.518 53 N N 2.154 120.741 118.700 -0.188 0.000 2.457 53 N HA 0.181 4.931 4.740 0.016 0.000 0.250 53 N C -0.568 174.764 175.510 -0.297 0.000 0.982 53 N CA -0.322 52.530 53.050 -0.329 0.000 0.941 53 N CB 0.653 38.736 38.487 -0.672 0.000 1.120 53 N HN 0.126 nan 8.380 nan 0.000 0.505 54 R N 2.714 123.151 120.500 -0.105 0.000 2.401 54 R HA 0.387 4.737 4.340 0.016 0.000 0.299 54 R C -0.022 176.333 176.300 0.091 0.000 1.064 54 R CA -0.492 55.611 56.100 0.005 0.000 1.000 54 R CB 0.264 30.587 30.300 0.039 0.000 0.973 54 R HN 0.598 nan 8.270 nan 0.000 0.438 55 A N 3.981 126.912 122.820 0.185 0.000 2.555 55 A HA 0.056 4.385 4.320 0.016 0.000 0.233 55 A C -0.023 177.642 177.584 0.135 0.000 1.060 55 A CA 0.177 52.356 52.037 0.237 0.000 0.759 55 A CB 0.032 19.129 19.000 0.161 0.000 0.995 55 A HN 0.856 nan 8.150 nan 0.000 0.506 56 T N 1.034 115.658 114.554 0.116 0.000 2.940 56 T HA 0.429 4.789 4.350 0.016 0.000 0.309 56 T C 1.513 176.247 174.700 0.056 0.000 1.056 56 T CA 0.799 62.944 62.100 0.076 0.000 1.137 56 T CB 0.668 69.572 68.868 0.060 0.000 0.976 56 T HN 2.171 nan 8.240 nan 0.000 0.547 57 G N 1.782 110.614 108.800 0.052 0.000 2.168 57 G HA2 -0.218 3.752 3.960 0.016 0.000 0.263 57 G HA3 -0.218 3.752 3.960 0.016 0.000 0.263 57 G C 0.194 175.125 174.900 0.052 0.000 0.977 57 G CA -0.293 44.835 45.100 0.047 0.000 0.659 57 G HN 0.717 nan 8.290 nan 0.000 0.533 58 I N 2.022 122.627 120.570 0.059 0.000 2.371 58 I HA 0.239 4.418 4.170 0.016 0.000 0.290 58 I C -1.527 174.674 176.117 0.139 0.000 1.028 58 I CA -2.241 59.101 61.300 0.070 0.000 1.345 58 I CB 0.548 38.568 38.000 0.034 0.000 1.407 58 I HN -0.111 nan 8.210 nan 0.000 0.501 59 P HA -0.041 nan 4.420 nan 0.000 0.263 59 P C 0.645 178.076 177.300 0.218 0.000 1.175 59 P CA 0.064 63.295 63.100 0.218 0.000 0.761 59 P CB 0.607 32.478 31.700 0.285 0.000 0.794 60 A N 5.123 128.007 122.820 0.107 0.000 1.986 60 A HA -0.258 4.072 4.320 0.016 0.000 0.220 60 A C 2.133 179.726 177.584 0.015 0.000 1.171 60 A CA 1.680 53.753 52.037 0.060 0.000 0.640 60 A CB -0.806 18.209 19.000 0.025 0.000 0.811 60 A HN 0.681 nan 8.150 nan 0.000 0.451 61 R N -1.072 119.394 120.500 -0.057 0.000 2.105 61 R HA -0.110 4.240 4.340 0.016 0.000 0.239 61 R C -0.097 176.060 176.300 -0.238 0.000 1.135 61 R CA 0.861 56.845 56.100 -0.194 0.000 0.967 61 R CB -1.008 29.087 30.300 -0.343 0.000 0.861 61 R HN 0.391 nan 8.270 nan 0.000 0.442 62 F N 3.003 122.927 119.950 -0.043 0.000 2.541 62 F HA 0.044 4.580 4.527 0.015 0.000 0.378 62 F C 0.720 176.468 175.800 -0.085 0.000 1.068 62 F CA 0.339 58.297 58.000 -0.070 0.000 1.199 62 F CB 0.693 39.679 39.000 -0.023 0.000 1.091 62 F HN 0.191 nan 8.300 nan 0.000 0.555 63 S N 1.443 117.156 115.700 0.021 0.000 2.607 63 S HA 0.924 5.404 4.470 0.016 0.000 0.273 63 S C -0.501 174.016 174.600 -0.138 0.000 1.148 63 S CA -0.876 57.306 58.200 -0.030 0.000 0.833 63 S CB 1.728 64.905 63.200 -0.038 0.000 1.130 63 S HN 0.805 nan 8.310 nan 0.000 0.470 64 G N -0.090 108.639 108.800 -0.120 0.000 2.569 64 G HA2 0.825 4.795 3.960 0.016 0.000 0.300 64 G HA3 0.825 4.795 3.960 0.016 0.000 0.300 64 G C -0.723 174.164 174.900 -0.022 0.000 1.269 64 G CA -0.386 44.611 45.100 -0.172 0.000 0.959 64 G HN 1.648 nan 8.290 nan 0.000 0.478 65 S N -1.694 114.039 115.700 0.054 0.000 2.694 65 S HA 0.907 5.386 4.470 0.016 0.000 0.273 65 S C 0.086 174.806 174.600 0.201 0.000 1.180 65 S CA 0.290 58.548 58.200 0.097 0.000 0.864 65 S CB 1.165 64.375 63.200 0.016 0.000 1.198 65 S HN 2.725 nan 8.310 nan 0.000 0.499 66 G N -0.244 108.602 108.800 0.077 0.000 2.655 66 G HA2 0.413 4.383 3.960 0.016 0.000 0.680 66 G HA3 0.413 4.383 3.960 0.016 0.000 0.680 66 G C -0.351 174.470 174.900 -0.132 0.000 1.302 66 G CA 0.209 45.264 45.100 -0.075 0.000 0.872 66 G HN 2.091 nan 8.290 nan 0.000 0.540 67 S N -1.750 113.610 115.700 -0.567 0.000 2.633 67 S HA 0.722 5.202 4.470 0.016 0.000 0.271 67 S C 1.163 175.431 174.600 -0.554 0.000 1.112 67 S CA 1.300 59.270 58.200 -0.383 0.000 0.828 67 S CB 0.775 63.893 63.200 -0.137 0.000 1.086 67 S HN 3.086 nan 8.310 nan 0.000 0.461 68 G N 1.929 110.604 108.800 -0.209 0.000 4.610 68 G HA2 -0.349 3.621 3.960 0.016 0.000 0.323 68 G HA3 -0.349 3.621 3.960 0.016 0.000 0.323 68 G C 0.941 175.801 174.900 -0.066 0.000 1.377 68 G CA 1.720 46.754 45.100 -0.111 0.000 1.023 68 G HN 2.128 nan 8.290 nan 0.000 0.755 69 T N -2.693 111.724 114.554 -0.228 0.000 3.080 69 T HA 0.487 4.847 4.350 0.016 0.000 0.280 69 T C 0.058 174.671 174.700 -0.144 0.000 0.926 69 T CA 1.002 63.071 62.100 -0.051 0.000 0.883 69 T CB 1.012 69.883 68.868 0.005 0.000 1.194 69 T HN 0.448 nan 8.240 nan 0.000 0.541 70 E N 0.988 120.913 120.200 -0.460 0.000 2.176 70 E HA 0.659 5.018 4.350 0.016 0.000 0.267 70 E C -1.612 174.650 176.600 -0.563 0.000 0.893 70 E CA -0.580 55.646 56.400 -0.290 0.000 0.761 70 E CB 1.628 31.238 29.700 -0.151 0.000 1.133 70 E HN 0.407 nan 8.360 nan 0.000 0.409 71 F N 0.226 120.258 119.950 0.136 0.000 2.576 71 F HA 0.494 5.027 4.527 0.010 0.000 0.313 71 F C 0.165 176.197 175.800 0.386 0.000 1.078 71 F CA -0.761 57.397 58.000 0.263 0.000 0.921 71 F CB 2.272 41.454 39.000 0.303 0.000 1.232 71 F HN 0.110 nan 8.300 nan 0.000 0.459 72 T N 0.826 115.665 114.554 0.474 0.000 2.991 72 T HA 0.626 4.986 4.350 0.016 0.000 0.303 72 T C -1.299 173.227 174.700 -0.290 0.000 1.015 72 T CA -0.663 61.528 62.100 0.150 0.000 1.007 72 T CB 1.588 70.482 68.868 0.044 0.000 1.034 72 T HN 0.648 nan 8.240 nan 0.000 0.446 73 L N 2.367 123.141 121.223 -0.749 0.000 2.343 73 L HA 0.867 5.216 4.340 0.016 0.000 0.275 73 L C -0.666 175.934 176.870 -0.451 0.000 1.056 73 L CA 0.207 54.467 54.840 -0.967 0.000 0.804 73 L CB 1.693 42.706 42.059 -1.744 0.000 1.203 73 L HN 0.918 nan 8.230 nan 0.000 0.440 74 T N 5.403 119.758 114.554 -0.332 0.000 2.916 74 T HA 0.553 4.912 4.350 0.016 0.000 0.298 74 T C -0.471 174.087 174.700 -0.237 0.000 1.031 74 T CA -0.270 61.691 62.100 -0.233 0.000 0.993 74 T CB 1.338 70.103 68.868 -0.172 0.000 1.045 74 T HN 0.456 nan 8.240 nan 0.000 0.454 75 I N 3.173 123.580 120.570 -0.272 0.000 2.464 75 I HA 0.169 4.348 4.170 0.016 0.000 0.277 75 I C 1.533 177.488 176.117 -0.271 0.000 1.040 75 I CA -0.596 60.477 61.300 -0.379 0.000 1.153 75 I CB 1.488 39.241 38.000 -0.411 0.000 1.274 75 I HN 0.824 nan 8.210 nan 0.000 0.469 76 S N 2.936 118.494 115.700 -0.235 0.000 2.356 76 S HA -0.118 4.362 4.470 0.016 0.000 0.223 76 S C 1.127 175.639 174.600 -0.147 0.000 1.032 76 S CA 0.648 58.753 58.200 -0.159 0.000 1.005 76 S CB -0.034 63.091 63.200 -0.125 0.000 0.867 76 S HN 0.536 nan 8.310 nan 0.000 0.449 77 S N 1.275 116.874 115.700 -0.168 0.000 2.516 77 S HA 0.469 4.949 4.470 0.016 0.000 0.268 77 S C -0.223 174.291 174.600 -0.145 0.000 1.251 77 S CA -0.756 57.365 58.200 -0.132 0.000 1.153 77 S CB -0.282 62.857 63.200 -0.101 0.000 1.009 77 S HN 0.476 nan 8.310 nan 0.000 0.479 78 L N 3.977 125.122 121.223 -0.130 0.000 2.536 78 L HA 0.092 4.441 4.340 0.016 0.000 0.294 78 L C 0.166 176.988 176.870 -0.079 0.000 1.257 78 L CA 0.759 55.532 54.840 -0.112 0.000 0.850 78 L CB 0.576 42.592 42.059 -0.072 0.000 1.105 78 L HN 0.734 nan 8.230 nan 0.000 0.517 79 Q N 0.743 120.514 119.800 -0.048 0.000 2.391 79 Q HA 0.188 4.537 4.340 0.016 0.000 0.279 79 Q C 0.422 176.437 176.000 0.024 0.000 1.028 79 Q CA -0.122 55.667 55.803 -0.023 0.000 0.836 79 Q CB 1.828 30.545 28.738 -0.035 0.000 1.414 79 Q HN 0.700 nan 8.270 nan 0.000 0.397 80 S N 1.900 117.607 115.700 0.012 0.000 2.387 80 S HA -0.249 4.231 4.470 0.016 0.000 0.230 80 S C 1.029 175.678 174.600 0.082 0.000 1.035 80 S CA 1.759 59.969 58.200 0.017 0.000 1.014 80 S CB -0.347 62.840 63.200 -0.022 0.000 0.836 80 S HN 0.738 nan 8.310 nan 0.000 0.466 81 E N 2.015 122.270 120.200 0.091 0.000 2.169 81 E HA -0.162 4.198 4.350 0.016 0.000 0.202 81 E C 1.307 178.032 176.600 0.209 0.000 1.016 81 E CA 1.645 58.127 56.400 0.137 0.000 0.817 81 E CB -0.500 29.274 29.700 0.123 0.000 0.736 81 E HN 0.618 nan 8.360 nan 0.000 0.462 82 D N -0.323 120.213 120.400 0.227 0.000 2.352 82 D HA -0.045 4.605 4.640 0.016 0.000 0.232 82 D C -0.076 176.445 176.300 0.368 0.000 1.055 82 D CA 0.021 54.213 54.000 0.321 0.000 0.891 82 D CB -0.513 40.447 40.800 0.266 0.000 0.897 82 D HN 0.168 nan 8.370 nan 0.000 0.529 83 F N 1.746 121.790 119.950 0.156 0.000 2.506 83 F HA 0.388 4.925 4.527 0.017 0.000 0.371 83 F C -0.040 175.838 175.800 0.130 0.000 1.078 83 F CA -0.607 57.481 58.000 0.147 0.000 1.195 83 F CB 0.373 39.414 39.000 0.070 0.000 1.099 83 F HN -0.046 nan 8.300 nan 0.000 0.548 84 A N 4.374 126.977 122.820 -0.362 0.000 2.490 84 A HA 0.556 4.886 4.320 0.016 0.000 0.292 84 A C -1.286 176.150 177.584 -0.248 0.000 1.047 84 A CA -0.439 51.309 52.037 -0.480 0.000 0.632 84 A CB 0.234 18.952 19.000 -0.469 0.000 1.323 84 A HN 1.559 nan 8.150 nan 0.000 0.448 85 V N -1.553 118.181 119.914 -0.300 0.000 2.567 85 V HA 0.792 4.921 4.120 0.016 0.000 0.289 85 V C -0.938 174.912 176.094 -0.407 0.000 1.049 85 V CA -0.551 61.607 62.300 -0.237 0.000 0.969 85 V CB 0.706 32.340 31.823 -0.315 0.000 0.995 85 V HN 0.747 nan 8.190 nan 0.000 0.471 86 Y N 3.513 123.728 120.300 -0.142 0.000 2.328 86 Y HA 0.667 5.226 4.550 0.015 0.000 0.337 86 Y C -0.473 175.437 175.900 0.017 0.000 0.966 86 Y CA -0.525 57.615 58.100 0.068 0.000 1.136 86 Y CB 1.515 40.094 38.460 0.197 0.000 1.170 86 Y HN 0.654 nan 8.280 nan 0.000 0.470 87 Y N 2.228 122.769 120.300 0.402 0.000 2.377 87 Y HA 0.530 5.089 4.550 0.015 0.000 0.339 87 Y C 0.268 176.252 175.900 0.141 0.000 1.011 87 Y CA -1.149 57.126 58.100 0.293 0.000 1.093 87 Y CB 1.323 39.959 38.460 0.293 0.000 1.201 87 Y HN 0.722 nan 8.280 nan 0.000 0.455 88 c N 2.673 121.274 118.600 0.002 0.000 2.397 88 c HA 0.808 5.388 4.570 0.016 0.000 0.343 88 c C -0.685 173.290 174.090 -0.193 0.000 1.188 88 c CA -0.545 55.457 56.329 -0.545 0.000 1.992 88 c CB 1.430 43.372 42.510 -0.947 0.000 2.358 88 c HN 0.862 nan 8.230 nan 0.000 0.518 89 Q N 1.314 120.929 119.800 -0.308 0.000 2.379 89 Q HA 0.272 4.621 4.340 0.016 0.000 0.278 89 Q C -0.416 175.416 176.000 -0.280 0.000 1.068 89 Q CA -0.260 55.317 55.803 -0.376 0.000 0.816 89 Q CB 2.230 30.698 28.738 -0.451 0.000 1.387 89 Q HN 0.994 nan 8.270 nan 0.000 0.413 90 Q N 2.730 122.374 119.800 -0.261 0.000 2.388 90 Q HA -0.060 4.289 4.340 0.016 0.000 0.204 90 Q C 0.433 176.385 176.000 -0.081 0.000 0.946 90 Q CA 1.812 57.505 55.803 -0.184 0.000 0.880 90 Q CB -0.090 28.544 28.738 -0.173 0.000 0.997 90 Q HN 0.822 nan 8.270 nan 0.000 0.552 91 Y N 0.744 120.948 120.300 -0.161 0.000 3.769 91 Y HA -0.311 4.253 4.550 0.023 0.000 0.214 91 Y C 0.076 175.942 175.900 -0.056 0.000 1.142 91 Y CA 1.204 59.256 58.100 -0.080 0.000 1.543 91 Y CB -2.033 36.388 38.460 -0.066 0.000 1.467 91 Y HN 0.250 nan 8.280 nan 0.000 0.620 92 D N 0.920 121.276 120.400 -0.075 0.000 2.262 92 D HA 0.197 4.847 4.640 0.016 0.000 0.212 92 D C 1.088 177.387 176.300 -0.003 0.000 0.964 92 D CA 1.808 55.773 54.000 -0.058 0.000 0.875 92 D CB 0.263 41.097 40.800 0.056 0.000 0.996 92 D HN 0.764 nan 8.370 nan 0.000 0.497 93 K N -0.497 119.932 120.400 0.048 0.000 2.444 93 K HA 0.382 4.711 4.320 0.016 0.000 0.252 93 K C -1.258 175.449 176.600 0.178 0.000 0.993 93 K CA -0.795 55.553 56.287 0.102 0.000 0.847 93 K CB 0.681 33.225 32.500 0.073 0.000 1.340 93 K HN 0.175 nan 8.250 nan 0.000 0.446 94 W N 4.346 125.636 121.300 -0.017 0.000 2.316 94 W HA 0.396 5.062 4.660 0.010 0.000 0.321 94 W C -1.929 174.586 176.519 -0.006 0.000 1.203 94 W CA -1.436 55.902 57.345 -0.012 0.000 1.214 94 W CB 1.432 30.884 29.460 -0.013 0.000 1.169 94 W HN 0.693 nan 8.180 nan 0.000 0.561 95 P HA 0.245 nan 4.420 nan 0.000 0.276 95 P C -0.712 176.235 177.300 -0.587 0.000 1.261 95 P CA -0.370 62.150 63.100 -0.968 0.000 0.800 95 P CB 1.305 32.600 31.700 -0.675 0.000 1.066 96 L N 0.979 121.772 121.223 -0.717 0.000 2.455 96 L HA 0.268 4.618 4.340 0.016 0.000 0.272 96 L C 0.977 177.667 176.870 -0.299 0.000 1.174 96 L CA 0.233 54.830 54.840 -0.405 0.000 0.869 96 L CB 0.102 41.931 42.059 -0.385 0.000 1.130 96 L HN 0.577 nan 8.230 nan 0.000 0.474 97 T N -0.727 113.658 114.554 -0.281 0.000 2.909 97 T HA 0.688 5.047 4.350 0.016 0.000 0.299 97 T C -0.664 173.884 174.700 -0.254 0.000 1.073 97 T CA -0.711 61.295 62.100 -0.157 0.000 0.999 97 T CB 1.667 70.477 68.868 -0.097 0.000 1.098 97 T HN 0.141 nan 8.240 nan 0.000 0.477 98 F N 0.181 120.089 119.950 -0.071 0.000 2.594 98 F HA 0.778 5.316 4.527 0.020 0.000 0.335 98 F C 1.260 177.070 175.800 0.017 0.000 1.058 98 F CA -0.507 57.471 58.000 -0.037 0.000 0.981 98 F CB 1.450 40.392 39.000 -0.098 0.000 1.289 98 F HN 1.006 nan 8.300 nan 0.000 0.490 99 G N -0.342 108.633 108.800 0.290 0.000 2.508 99 G HA2 0.406 4.375 3.960 0.016 0.000 0.278 99 G HA3 0.406 4.375 3.960 0.016 0.000 0.278 99 G C 0.861 175.948 174.900 0.311 0.000 1.389 99 G CA -0.204 45.032 45.100 0.226 0.000 1.050 99 G HN 0.878 nan 8.290 nan 0.000 0.522 100 G N -1.861 107.068 108.800 0.216 0.000 2.744 100 G HA2 0.484 4.454 3.960 0.016 0.000 0.211 100 G HA3 0.484 4.454 3.960 0.016 0.000 0.211 100 G C 0.888 175.876 174.900 0.146 0.000 1.146 100 G CA 0.910 46.131 45.100 0.201 0.000 0.787 100 G HN 1.980 nan 8.290 nan 0.000 0.534 101 G N -1.236 107.541 108.800 -0.038 0.000 2.895 101 G HA2 0.100 4.070 3.960 0.016 0.000 0.686 101 G HA3 0.100 4.070 3.960 0.016 0.000 0.686 101 G C -0.553 174.282 174.900 -0.108 0.000 1.108 101 G CA -0.335 44.504 45.100 -0.434 0.000 0.761 101 G HN 0.504 nan 8.290 nan 0.000 0.611 102 T N 2.536 117.076 114.554 -0.023 0.000 2.792 102 T HA 0.535 4.894 4.350 0.016 0.000 0.280 102 T C 0.397 175.156 174.700 0.098 0.000 0.990 102 T CA -0.518 61.622 62.100 0.066 0.000 0.960 102 T CB 1.580 70.517 68.868 0.116 0.000 0.939 102 T HN 0.686 nan 8.240 nan 0.000 0.439 103 K N 2.773 123.226 120.400 0.088 0.000 2.234 103 K HA 0.537 4.867 4.320 0.016 0.000 0.282 103 K C -1.000 175.708 176.600 0.181 0.000 1.039 103 K CA -0.497 55.863 56.287 0.122 0.000 0.928 103 K CB 0.624 33.191 32.500 0.113 0.000 1.039 103 K HN 0.310 nan 8.250 nan 0.000 0.470 104 V N 5.741 125.805 119.914 0.249 0.000 2.357 104 V HA 0.199 4.328 4.120 0.016 0.000 0.284 104 V C -0.522 175.783 176.094 0.350 0.000 1.018 104 V CA -0.688 61.760 62.300 0.247 0.000 0.841 104 V CB 1.328 33.291 31.823 0.234 0.000 0.991 104 V HN 0.853 nan 8.190 nan 0.000 0.437 105 E N 5.393 125.773 120.200 0.300 0.000 2.183 105 E HA 0.558 4.917 4.350 0.016 0.000 0.271 105 E C -1.060 175.663 176.600 0.204 0.000 0.919 105 E CA -0.902 55.697 56.400 0.332 0.000 0.781 105 E CB 2.561 32.458 29.700 0.329 0.000 1.140 105 E HN 0.529 nan 8.360 nan 0.000 0.402 106 I N 2.954 123.597 120.570 0.122 0.000 2.311 106 I HA 0.043 4.222 4.170 0.016 0.000 0.297 106 I C 0.710 176.780 176.117 -0.078 0.000 1.131 106 I CA -0.235 61.073 61.300 0.014 0.000 1.289 106 I CB 0.060 38.036 38.000 -0.039 0.000 1.446 106 I HN 0.373 nan 8.210 nan 0.000 0.524 107 K N 8.338 128.733 120.400 -0.009 0.000 2.430 107 K HA 0.094 4.424 4.320 0.016 0.000 0.280 107 K C 0.136 176.549 176.600 -0.312 0.000 1.063 107 K CA -0.009 56.248 56.287 -0.050 0.000 1.071 107 K CB 0.425 32.977 32.500 0.087 0.000 0.899 107 K HN 0.684 nan 8.250 nan 0.000 0.473 108 R N 1.268 121.283 120.500 -0.810 0.000 3.006 108 R HA 0.378 4.727 4.340 0.016 0.000 0.235 108 R C -0.383 175.711 176.300 -0.344 0.000 1.362 108 R CA -0.930 54.842 56.100 -0.546 0.000 1.067 108 R CB 0.287 30.257 30.300 -0.551 0.000 1.396 108 R HN 0.517 nan 8.270 nan 0.000 0.504 109 T N -1.312 113.154 114.554 -0.146 0.000 2.882 109 T HA 0.278 4.637 4.350 0.016 0.000 0.287 109 T C 0.436 175.205 174.700 0.115 0.000 1.014 109 T CA -0.820 61.284 62.100 0.008 0.000 1.049 109 T CB 1.057 69.926 68.868 0.002 0.000 1.001 109 T HN 0.301 nan 8.240 nan 0.000 0.525 110 V N 2.046 122.057 119.914 0.161 0.000 2.617 110 V HA 0.413 4.543 4.120 0.016 0.000 0.304 110 V C 0.816 177.037 176.094 0.212 0.000 1.040 110 V CA 0.421 62.858 62.300 0.228 0.000 1.149 110 V CB -0.272 31.648 31.823 0.162 0.000 0.914 110 V HN 1.216 nan 8.190 nan 0.000 0.487 111 A N 4.855 127.854 122.820 0.298 0.000 2.357 111 A HA 0.823 5.153 4.320 0.016 0.000 0.295 111 A C -0.045 177.682 177.584 0.238 0.000 1.121 111 A CA -0.182 51.991 52.037 0.226 0.000 0.742 111 A CB 1.255 20.379 19.000 0.208 0.000 1.181 111 A HN 1.284 nan 8.150 nan 0.000 0.454 112 A N 4.132 127.033 122.820 0.134 0.000 2.354 112 A HA 0.760 5.090 4.320 0.016 0.000 0.269 112 A C -2.387 175.152 177.584 -0.076 0.000 1.109 112 A CA -1.497 50.552 52.037 0.020 0.000 0.800 112 A CB -0.157 18.869 19.000 0.044 0.000 1.045 112 A HN 0.587 nan 8.150 nan 0.000 0.489 113 P HA 0.141 nan 4.420 nan 0.000 0.276 113 P C -0.412 176.779 177.300 -0.182 0.000 1.235 113 P CA 0.010 62.983 63.100 -0.212 0.000 0.772 113 P CB 0.914 32.271 31.700 -0.572 0.000 0.871 114 S N 2.056 117.682 115.700 -0.123 0.000 2.422 114 S HA 0.218 4.697 4.470 0.016 0.000 0.283 114 S C 0.489 174.741 174.600 -0.580 0.000 1.163 114 S CA -0.594 57.429 58.200 -0.294 0.000 1.054 114 S CB -0.275 62.837 63.200 -0.148 0.000 0.967 114 S HN 0.400 nan 8.310 nan 0.000 0.499 115 V N 4.019 123.541 119.914 -0.653 0.000 2.432 115 V HA 0.719 4.849 4.120 0.016 0.000 0.275 115 V C -0.824 174.809 176.094 -0.768 0.000 1.043 115 V CA -0.383 61.578 62.300 -0.565 0.000 0.925 115 V CB 0.018 31.632 31.823 -0.349 0.000 0.985 115 V HN 0.552 nan 8.190 nan 0.000 0.466 116 F N 4.898 124.801 119.950 -0.079 0.000 2.594 116 F HA 0.756 5.292 4.527 0.016 0.000 0.335 116 F C -0.010 175.666 175.800 -0.207 0.000 1.058 116 F CA -1.150 56.744 58.000 -0.177 0.000 0.981 116 F CB 1.960 40.812 39.000 -0.246 0.000 1.289 116 F HN 0.562 nan 8.300 nan 0.000 0.490 117 I N 0.773 121.262 120.570 -0.134 0.000 2.656 117 I HA 0.451 4.630 4.170 0.016 0.000 0.292 117 I C -1.901 174.074 176.117 -0.236 0.000 1.144 117 I CA -0.532 60.758 61.300 -0.017 0.000 1.038 117 I CB 1.567 39.702 38.000 0.225 0.000 1.244 117 I HN 0.360 nan 8.210 nan 0.000 0.420 118 F N 8.326 128.411 119.950 0.226 0.000 2.445 118 F HA 0.503 5.039 4.527 0.016 0.000 0.348 118 F C -2.161 173.632 175.800 -0.012 0.000 1.125 118 F CA -2.196 55.842 58.000 0.064 0.000 0.983 118 F CB 1.271 40.305 39.000 0.057 0.000 1.198 118 F HN 0.184 nan 8.300 nan 0.000 0.436 119 P HA 0.175 nan 4.420 nan 0.000 0.274 119 P C -2.164 175.044 177.300 -0.154 0.000 1.231 119 P CA -1.222 61.670 63.100 -0.347 0.000 0.790 119 P CB 0.860 32.011 31.700 -0.916 0.000 0.951 120 P HA -0.254 nan 4.420 nan 0.000 0.218 120 P C 1.004 178.215 177.300 -0.147 0.000 1.154 120 P CA 2.934 65.888 63.100 -0.244 0.000 0.872 120 P CB -0.111 31.288 31.700 -0.502 0.000 0.790 121 S N -4.981 110.659 115.700 -0.101 0.000 2.163 121 S HA -0.186 4.294 4.470 0.016 0.000 0.255 121 S C 0.654 175.229 174.600 -0.041 0.000 1.361 121 S CA 1.127 59.290 58.200 -0.062 0.000 1.162 121 S CB -2.278 60.882 63.200 -0.066 0.000 1.460 121 S HN 0.209 nan 8.310 nan 0.000 0.653 122 D N 0.913 121.294 120.400 -0.032 0.000 3.955 122 D HA -0.234 4.415 4.640 0.016 0.000 0.201 122 D C 0.822 177.113 176.300 -0.014 0.000 1.010 122 D CA 2.440 56.437 54.000 -0.006 0.000 2.311 122 D CB -1.751 39.047 40.800 -0.003 0.000 1.173 122 D HN 0.733 nan 8.370 nan 0.000 0.455 123 E N 0.973 121.160 120.200 -0.022 0.000 2.070 123 E HA -0.337 4.022 4.350 0.016 0.000 0.197 123 E C 1.988 178.569 176.600 -0.032 0.000 1.004 123 E CA 2.115 58.501 56.400 -0.024 0.000 0.805 123 E CB -0.181 29.502 29.700 -0.028 0.000 0.744 123 E HN 0.545 nan 8.360 nan 0.000 0.451 124 Q N 0.098 119.870 119.800 -0.048 0.000 2.170 124 Q HA -0.159 4.191 4.340 0.016 0.000 0.203 124 Q C 2.296 178.265 176.000 -0.052 0.000 0.976 124 Q CA 1.465 57.233 55.803 -0.059 0.000 0.858 124 Q CB -0.039 28.648 28.738 -0.086 0.000 0.907 124 Q HN 0.458 nan 8.270 nan 0.000 0.433 125 L N 0.184 121.380 121.223 -0.045 0.000 2.044 125 L HA -0.149 4.200 4.340 0.016 0.000 0.205 125 L C 2.447 179.316 176.870 -0.002 0.000 1.075 125 L CA 1.107 55.935 54.840 -0.020 0.000 0.747 125 L CB -0.354 41.711 42.059 0.011 0.000 0.903 125 L HN 0.144 nan 8.230 nan 0.000 0.435 126 K N 0.263 120.662 120.400 -0.002 0.000 2.066 126 K HA -0.230 4.099 4.320 0.016 0.000 0.221 126 K C 1.152 177.750 176.600 -0.004 0.000 1.056 126 K CA 2.024 58.310 56.287 -0.001 0.000 0.950 126 K CB -0.507 31.990 32.500 -0.005 0.000 0.726 126 K HN 0.370 nan 8.250 nan 0.000 0.456 127 S N 0.029 115.722 115.700 -0.012 0.000 3.919 127 S HA 0.342 4.821 4.470 0.016 0.000 0.245 127 S C 0.966 175.558 174.600 -0.013 0.000 1.344 127 S CA -0.142 58.050 58.200 -0.013 0.000 0.896 127 S CB 0.211 63.401 63.200 -0.017 0.000 1.557 127 S HN 0.593 nan 8.310 nan 0.000 0.468 128 G N 2.517 111.314 108.800 -0.005 0.000 4.236 128 G HA2 -0.386 3.584 3.960 0.016 0.000 0.222 128 G HA3 -0.386 3.584 3.960 0.016 0.000 0.222 128 G C 0.473 175.372 174.900 -0.003 0.000 1.354 128 G CA 0.907 46.006 45.100 -0.002 0.000 0.966 128 G HN 1.597 nan 8.290 nan 0.000 0.624 129 T N -2.340 112.201 114.554 -0.023 0.000 2.883 129 T HA 0.882 5.242 4.350 0.016 0.000 0.284 129 T C -0.349 174.298 174.700 -0.090 0.000 1.041 129 T CA 0.426 62.502 62.100 -0.039 0.000 1.007 129 T CB 2.168 71.011 68.868 -0.043 0.000 1.220 129 T HN 2.061 nan 8.240 nan 0.000 0.552 130 A N 0.857 123.594 122.820 -0.139 0.000 2.375 130 A HA 0.691 5.020 4.320 0.016 0.000 0.295 130 A C -0.346 177.080 177.584 -0.263 0.000 1.066 130 A CA -0.789 51.079 52.037 -0.281 0.000 0.722 130 A CB 1.327 20.009 19.000 -0.531 0.000 1.206 130 A HN 0.738 nan 8.150 nan 0.000 0.435 131 S N 1.081 116.641 115.700 -0.233 0.000 2.442 131 S HA 0.529 5.009 4.470 0.016 0.000 0.297 131 S C -0.213 174.279 174.600 -0.180 0.000 1.131 131 S CA -0.487 57.599 58.200 -0.190 0.000 1.092 131 S CB 1.304 64.433 63.200 -0.118 0.000 0.998 131 S HN 0.634 nan 8.310 nan 0.000 0.478 132 V N 4.099 123.903 119.914 -0.182 0.000 2.347 132 V HA 0.345 4.475 4.120 0.016 0.000 0.280 132 V C -0.013 176.163 176.094 0.136 0.000 1.021 132 V CA -0.737 61.558 62.300 -0.009 0.000 0.847 132 V CB 1.137 32.962 31.823 0.003 0.000 0.990 132 V HN 0.645 nan 8.190 nan 0.000 0.444 133 V N 4.284 124.386 119.914 0.314 0.000 2.465 133 V HA 0.302 4.432 4.120 0.016 0.000 0.279 133 V C 0.165 176.606 176.094 0.578 0.000 1.045 133 V CA -0.293 62.256 62.300 0.414 0.000 0.938 133 V CB 1.539 33.569 31.823 0.345 0.000 0.986 133 V HN 1.032 nan 8.190 nan 0.000 0.467 134 c N 7.445 126.374 118.600 0.547 0.000 2.322 134 c HA 0.642 5.222 4.570 0.016 0.000 0.324 134 c C -0.427 173.822 174.090 0.264 0.000 1.249 134 c CA -0.731 55.800 56.329 0.337 0.000 1.453 134 c CB -0.306 42.250 42.510 0.076 0.000 2.145 134 c HN 0.940 nan 8.230 nan 0.000 0.466 135 L N 6.045 127.434 121.223 0.277 0.000 2.295 135 L HA 0.683 5.033 4.340 0.016 0.000 0.285 135 L C -1.167 175.796 176.870 0.156 0.000 1.035 135 L CA -0.513 54.499 54.840 0.288 0.000 0.806 135 L CB 1.214 43.553 42.059 0.467 0.000 1.214 135 L HN 0.608 nan 8.230 nan 0.000 0.426 136 L N 5.083 126.388 121.223 0.136 0.000 2.325 136 L HA 0.491 4.840 4.340 0.016 0.000 0.281 136 L C -0.589 176.445 176.870 0.274 0.000 1.004 136 L CA -0.116 54.750 54.840 0.043 0.000 0.823 136 L CB 1.458 43.415 42.059 -0.169 0.000 1.236 136 L HN 0.484 nan 8.230 nan 0.000 0.415 137 N N 2.714 121.562 118.700 0.248 0.000 2.399 137 N HA 0.425 5.175 4.740 0.016 0.000 0.284 137 N C -1.112 174.575 175.510 0.296 0.000 1.025 137 N CA -0.472 52.761 53.050 0.306 0.000 0.885 137 N CB 0.917 39.598 38.487 0.322 0.000 1.339 137 N HN 0.430 nan 8.380 nan 0.000 0.487 138 N N 1.305 120.154 118.700 0.249 0.000 2.765 138 N HA -0.173 4.577 4.740 0.016 0.000 0.254 138 N C -1.509 174.104 175.510 0.172 0.000 1.094 138 N CA 0.727 53.850 53.050 0.122 0.000 0.680 138 N CB -1.613 36.939 38.487 0.108 0.000 0.902 138 N HN 0.470 nan 8.380 nan 0.000 0.557 139 F N -1.606 118.371 119.950 0.045 0.000 2.618 139 F HA 0.870 5.406 4.527 0.016 0.000 0.332 139 F C -0.458 175.494 175.800 0.252 0.000 1.061 139 F CA -1.462 56.547 58.000 0.015 0.000 0.974 139 F CB 1.344 40.152 39.000 -0.320 0.000 1.310 139 F HN 0.034 nan 8.300 nan 0.000 0.491 140 Y N 1.223 121.698 120.300 0.292 0.000 2.480 140 Y HA 0.591 5.150 4.550 0.016 0.000 0.329 140 Y C -3.107 173.044 175.900 0.419 0.000 1.127 140 Y CA -2.077 56.204 58.100 0.302 0.000 1.037 140 Y CB 2.551 41.096 38.460 0.143 0.000 1.320 140 Y HN 0.479 nan 8.280 nan 0.000 0.446 141 P HA 0.359 nan 4.420 nan 0.000 0.310 141 P C 0.062 177.260 177.300 -0.170 0.000 1.309 141 P CA -0.414 62.200 63.100 -0.810 0.000 0.769 141 P CB 1.220 32.497 31.700 -0.705 0.000 1.327 142 R N -0.424 119.821 120.500 -0.425 0.000 2.153 142 R HA 0.020 4.369 4.340 0.016 0.000 0.218 142 R C 0.190 176.468 176.300 -0.038 0.000 1.072 142 R CA 0.734 56.566 56.100 -0.448 0.000 0.990 142 R CB 0.011 29.758 30.300 -0.921 0.000 0.889 142 R HN 0.513 nan 8.270 nan 0.000 0.452 143 E N 0.378 120.538 120.200 -0.067 0.000 2.384 143 E HA 0.214 4.574 4.350 0.016 0.000 0.266 143 E C -1.015 175.609 176.600 0.039 0.000 1.012 143 E CA 0.166 56.544 56.400 -0.037 0.000 0.901 143 E CB 1.234 30.882 29.700 -0.086 0.000 0.967 143 E HN 0.273 nan 8.360 nan 0.000 0.435 144 A N 3.511 126.342 122.820 0.018 0.000 2.480 144 A HA 0.329 4.658 4.320 0.016 0.000 0.289 144 A C -0.809 176.746 177.584 -0.048 0.000 1.044 144 A CA -0.841 51.186 52.037 -0.017 0.000 0.761 144 A CB 1.169 20.100 19.000 -0.114 0.000 1.289 144 A HN 0.440 nan 8.150 nan 0.000 0.401 145 K N 0.454 120.818 120.400 -0.061 0.000 2.202 145 K HA 0.606 4.935 4.320 0.016 0.000 0.264 145 K C -0.791 175.755 176.600 -0.090 0.000 1.010 145 K CA 0.243 56.493 56.287 -0.060 0.000 0.940 145 K CB 0.988 33.452 32.500 -0.060 0.000 0.983 145 K HN 0.558 nan 8.250 nan 0.000 0.475 146 V N 4.017 123.882 119.914 -0.081 0.000 2.559 146 V HA 0.217 4.347 4.120 0.016 0.000 0.289 146 V C -1.207 174.815 176.094 -0.119 0.000 1.036 146 V CA -0.894 61.321 62.300 -0.141 0.000 0.887 146 V CB 1.414 33.163 31.823 -0.125 0.000 1.022 146 V HN 0.740 nan 8.190 nan 0.000 0.442 147 Q N 2.572 122.278 119.800 -0.157 0.000 2.226 147 Q HA 0.614 4.964 4.340 0.016 0.000 0.256 147 Q C -1.181 174.693 176.000 -0.211 0.000 0.962 147 Q CA -0.206 55.546 55.803 -0.086 0.000 0.887 147 Q CB 2.208 30.926 28.738 -0.033 0.000 1.282 147 Q HN 0.674 nan 8.270 nan 0.000 0.449 148 W N 0.944 122.235 121.300 -0.014 0.000 2.512 148 W HA 0.540 5.210 4.660 0.016 0.000 0.335 148 W C -0.231 176.264 176.519 -0.039 0.000 1.088 148 W CA -0.382 56.956 57.345 -0.011 0.000 1.236 148 W CB 1.320 30.789 29.460 0.016 0.000 1.307 148 W HN 0.305 nan 8.180 nan 0.000 0.567 149 K N 1.203 121.734 120.400 0.218 0.000 2.477 149 K HA 0.724 5.054 4.320 0.016 0.000 0.255 149 K C -1.632 174.967 176.600 -0.003 0.000 0.952 149 K CA -1.092 55.228 56.287 0.055 0.000 0.826 149 K CB 2.657 35.140 32.500 -0.029 0.000 1.331 149 K HN 0.144 nan 8.250 nan 0.000 0.437 150 V N 2.100 121.927 119.914 -0.145 0.000 2.509 150 V HA 0.156 4.285 4.120 0.016 0.000 0.289 150 V C -1.228 174.661 176.094 -0.342 0.000 1.026 150 V CA -0.930 61.153 62.300 -0.362 0.000 0.872 150 V CB 1.284 32.852 31.823 -0.424 0.000 1.017 150 V HN 0.889 nan 8.190 nan 0.000 0.436 151 D N 3.976 124.200 120.400 -0.292 0.000 2.746 151 D HA -0.192 4.458 4.640 0.016 0.000 0.241 151 D C 1.049 177.279 176.300 -0.117 0.000 1.140 151 D CA 1.128 55.032 54.000 -0.160 0.000 0.707 151 D CB -0.914 39.841 40.800 -0.075 0.000 1.034 151 D HN 0.830 nan 8.370 nan 0.000 0.423 152 N N -2.314 116.318 118.700 -0.112 0.000 2.717 152 N HA -0.279 4.470 4.740 0.016 0.000 0.248 152 N C 0.060 175.529 175.510 -0.069 0.000 1.099 152 N CA 1.425 54.428 53.050 -0.079 0.000 0.843 152 N CB -0.682 37.770 38.487 -0.059 0.000 1.155 152 N HN 0.626 nan 8.380 nan 0.000 0.580 153 A N 0.974 123.740 122.820 -0.090 0.000 2.354 153 A HA 0.360 4.689 4.320 0.016 0.000 0.281 153 A C 0.633 178.189 177.584 -0.046 0.000 1.174 153 A CA -0.322 51.671 52.037 -0.074 0.000 0.828 153 A CB 0.551 19.485 19.000 -0.110 0.000 1.099 153 A HN 0.287 nan 8.150 nan 0.000 0.516 154 L N 3.575 124.783 121.223 -0.024 0.000 2.500 154 L HA 0.092 4.441 4.340 0.016 0.000 0.272 154 L C -0.214 176.666 176.870 0.016 0.000 1.149 154 L CA 0.463 55.304 54.840 0.002 0.000 0.897 154 L CB 0.394 42.453 42.059 -0.000 0.000 1.178 154 L HN 0.694 nan 8.230 nan 0.000 0.473 155 Q N 3.358 123.190 119.800 0.054 0.000 2.259 155 Q HA 0.135 4.484 4.340 0.016 0.000 0.249 155 Q C 0.078 176.113 176.000 0.058 0.000 0.914 155 Q CA -0.070 55.766 55.803 0.054 0.000 0.904 155 Q CB 1.551 30.348 28.738 0.098 0.000 1.213 155 Q HN 0.606 nan 8.270 nan 0.000 0.428 156 S N 0.530 116.251 115.700 0.035 0.000 2.843 156 S HA 0.428 4.908 4.470 0.016 0.000 0.249 156 S C -0.381 174.233 174.600 0.023 0.000 1.047 156 S CA -0.184 58.038 58.200 0.036 0.000 1.042 156 S CB 0.177 63.393 63.200 0.027 0.000 0.936 156 S HN 0.682 nan 8.310 nan 0.000 0.531 157 G N 1.793 110.600 108.800 0.012 0.000 2.417 157 G HA2 0.515 4.485 3.960 0.016 0.000 0.282 157 G HA3 0.515 4.485 3.960 0.016 0.000 0.282 157 G C -1.631 173.246 174.900 -0.039 0.000 1.388 157 G CA -0.424 44.671 45.100 -0.008 0.000 1.276 157 G HN 0.158 nan 8.290 nan 0.000 0.602 158 N N 0.428 119.082 118.700 -0.076 0.000 2.578 158 N HA 0.521 5.270 4.740 0.016 0.000 0.282 158 N C -0.262 175.190 175.510 -0.097 0.000 1.119 158 N CA -0.449 52.567 53.050 -0.056 0.000 0.948 158 N CB 2.211 40.681 38.487 -0.027 0.000 1.546 158 N HN 0.601 nan 8.380 nan 0.000 0.525 159 S N 1.597 117.259 115.700 -0.063 0.000 2.690 159 S HA 0.690 5.170 4.470 0.016 0.000 0.291 159 S C -0.415 174.201 174.600 0.027 0.000 1.138 159 S CA -0.717 57.456 58.200 -0.044 0.000 1.013 159 S CB 2.117 65.360 63.200 0.073 0.000 1.053 159 S HN 0.465 nan 8.310 nan 0.000 0.539 160 Q N 0.387 120.215 119.800 0.048 0.000 2.275 160 Q HA 0.342 4.692 4.340 0.016 0.000 0.266 160 Q C -1.149 174.910 176.000 0.098 0.000 1.002 160 Q CA -0.245 55.596 55.803 0.063 0.000 0.761 160 Q CB 2.247 31.008 28.738 0.037 0.000 1.255 160 Q HN 0.723 nan 8.270 nan 0.000 0.446 161 E N 0.711 120.976 120.200 0.108 0.000 2.345 161 E HA 0.534 4.894 4.350 0.016 0.000 0.259 161 E C -0.670 175.990 176.600 0.100 0.000 1.117 161 E CA -0.376 56.097 56.400 0.121 0.000 0.913 161 E CB 1.486 31.253 29.700 0.111 0.000 1.057 161 E HN 0.294 nan 8.360 nan 0.000 0.432 162 S N 0.638 116.405 115.700 0.111 0.000 2.566 162 S HA 0.370 4.849 4.470 0.016 0.000 0.273 162 S C -1.357 173.318 174.600 0.124 0.000 1.157 162 S CA -0.855 57.406 58.200 0.102 0.000 0.938 162 S CB 1.129 64.383 63.200 0.090 0.000 1.087 162 S HN 0.414 nan 8.310 nan 0.000 0.474 163 V N 2.864 122.850 119.914 0.121 0.000 2.667 163 V HA 0.913 5.043 4.120 0.016 0.000 0.308 163 V C 0.562 176.746 176.094 0.150 0.000 1.048 163 V CA 0.087 62.475 62.300 0.145 0.000 0.928 163 V CB 1.109 33.006 31.823 0.124 0.000 1.004 163 V HN 1.091 nan 8.190 nan 0.000 0.444 164 T N 1.924 116.575 114.554 0.163 0.000 2.689 164 T HA 0.366 4.726 4.350 0.016 0.000 0.308 164 T C 0.147 174.968 174.700 0.202 0.000 1.021 164 T CA -0.266 61.923 62.100 0.150 0.000 0.973 164 T CB 0.582 69.513 68.868 0.103 0.000 1.113 164 T HN 0.872 nan 8.240 nan 0.000 0.522 165 E N 0.567 120.864 120.200 0.163 0.000 2.283 165 E HA 0.197 4.557 4.350 0.016 0.000 0.271 165 E C 0.003 176.523 176.600 -0.132 0.000 1.031 165 E CA -0.507 56.025 56.400 0.220 0.000 0.868 165 E CB 0.889 30.811 29.700 0.370 0.000 1.094 165 E HN 0.720 nan 8.360 nan 0.000 0.401 166 Q N 1.098 120.478 119.800 -0.700 0.000 2.304 166 Q HA -0.091 4.258 4.340 0.016 0.000 0.301 166 Q C -0.708 174.890 176.000 -0.671 0.000 1.063 166 Q CA 0.335 55.404 55.803 -1.223 0.000 0.947 166 Q CB 0.383 27.983 28.738 -1.897 0.000 1.201 166 Q HN 0.286 nan 8.270 nan 0.000 0.389 167 D N 0.862 120.979 120.400 -0.472 0.000 2.450 167 D HA -0.049 4.601 4.640 0.016 0.000 0.247 167 D C 0.919 177.103 176.300 -0.193 0.000 1.162 167 D CA 0.565 54.425 54.000 -0.232 0.000 0.879 167 D CB 0.852 41.544 40.800 -0.180 0.000 1.163 167 D HN 0.593 nan 8.370 nan 0.000 0.472 168 S N 3.206 118.881 115.700 -0.043 0.000 2.419 168 S HA -0.197 4.283 4.470 0.016 0.000 0.233 168 S C 1.349 175.938 174.600 -0.018 0.000 1.016 168 S CA 0.849 59.062 58.200 0.022 0.000 0.974 168 S CB -0.021 63.230 63.200 0.085 0.000 0.786 168 S HN 0.422 nan 8.310 nan 0.000 0.492 169 K N 1.885 122.263 120.400 -0.036 0.000 1.979 169 K HA -0.016 4.313 4.320 0.016 0.000 0.213 169 K C 1.380 177.941 176.600 -0.065 0.000 1.036 169 K CA 1.418 57.684 56.287 -0.035 0.000 0.954 169 K CB -0.364 32.121 32.500 -0.025 0.000 0.743 169 K HN 0.556 nan 8.250 nan 0.000 0.443 170 D N -0.371 119.979 120.400 -0.084 0.000 2.388 170 D HA 0.094 4.744 4.640 0.016 0.000 0.221 170 D C -0.244 175.960 176.300 -0.159 0.000 1.133 170 D CA -0.075 53.866 54.000 -0.098 0.000 0.831 170 D CB 0.541 41.302 40.800 -0.065 0.000 0.962 170 D HN 0.026 nan 8.370 nan 0.000 0.502 171 S N -0.914 114.656 115.700 -0.217 0.000 3.225 171 S HA -0.217 4.263 4.470 0.016 0.000 0.308 171 S C 0.663 175.031 174.600 -0.385 0.000 1.270 171 S CA 1.294 59.291 58.200 -0.338 0.000 1.011 171 S CB -2.255 60.742 63.200 -0.337 0.000 1.138 171 S HN 0.840 nan 8.310 nan 0.000 0.661 172 T N -0.931 113.448 114.554 -0.292 0.000 2.874 172 T HA 0.673 5.033 4.350 0.016 0.000 0.281 172 T C -0.221 174.223 174.700 -0.427 0.000 0.994 172 T CA -0.482 61.483 62.100 -0.225 0.000 1.015 172 T CB 0.851 69.655 68.868 -0.107 0.000 1.028 172 T HN 0.190 nan 8.240 nan 0.000 0.523 173 Y N -0.541 119.486 120.300 -0.454 0.000 2.549 173 Y HA 0.618 5.178 4.550 0.016 0.000 0.339 173 Y C 0.584 176.125 175.900 -0.599 0.000 1.053 173 Y CA -0.904 56.877 58.100 -0.533 0.000 1.105 173 Y CB 2.500 40.547 38.460 -0.689 0.000 1.258 173 Y HN 0.733 nan 8.280 nan 0.000 0.478 174 S N 1.940 117.623 115.700 -0.028 0.000 2.566 174 S HA 0.722 5.202 4.470 0.016 0.000 0.298 174 S C -1.525 173.268 174.600 0.323 0.000 1.083 174 S CA -0.781 57.543 58.200 0.207 0.000 0.978 174 S CB 1.708 65.020 63.200 0.187 0.000 1.073 174 S HN 0.572 nan 8.310 nan 0.000 0.491 175 L N 1.872 123.357 121.223 0.436 0.000 2.350 175 L HA 0.858 5.207 4.340 0.016 0.000 0.260 175 L C -1.233 175.771 176.870 0.224 0.000 1.015 175 L CA -0.345 54.677 54.840 0.303 0.000 0.821 175 L CB 2.087 44.332 42.059 0.310 0.000 1.370 175 L HN 0.795 nan 8.230 nan 0.000 0.416 176 S N 1.416 117.229 115.700 0.189 0.000 2.736 176 S HA 0.526 5.006 4.470 0.016 0.000 0.285 176 S C -0.857 173.865 174.600 0.204 0.000 1.163 176 S CA -0.603 57.716 58.200 0.198 0.000 1.025 176 S CB 1.608 64.925 63.200 0.196 0.000 1.030 176 S HN 0.563 nan 8.310 nan 0.000 0.486 177 S N 1.839 117.694 115.700 0.259 0.000 2.616 177 S HA 0.762 5.241 4.470 0.016 0.000 0.277 177 S C -0.437 174.411 174.600 0.412 0.000 1.234 177 S CA -0.378 58.040 58.200 0.364 0.000 1.028 177 S CB 0.937 64.470 63.200 0.554 0.000 0.988 177 S HN 0.827 nan 8.310 nan 0.000 0.522 178 T N 3.575 118.285 114.554 0.259 0.000 2.963 178 T HA 0.261 4.621 4.350 0.016 0.000 0.328 178 T C -0.740 173.810 174.700 -0.250 0.000 1.048 178 T CA -0.507 61.628 62.100 0.059 0.000 1.033 178 T CB 0.634 69.521 68.868 0.032 0.000 1.010 178 T HN 0.396 nan 8.240 nan 0.000 0.469 179 L N 3.404 124.149 121.223 -0.797 0.000 2.410 179 L HA 0.501 4.850 4.340 0.016 0.000 0.273 179 L C 0.109 176.688 176.870 -0.485 0.000 1.144 179 L CA 0.923 55.153 54.840 -1.017 0.000 0.863 179 L CB 0.592 41.597 42.059 -1.758 0.000 1.140 179 L HN 0.564 nan 8.230 nan 0.000 0.463 180 T N 6.909 121.283 114.554 -0.300 0.000 2.864 180 T HA 0.675 5.035 4.350 0.016 0.000 0.299 180 T C -0.788 173.840 174.700 -0.120 0.000 1.011 180 T CA -0.467 61.523 62.100 -0.184 0.000 0.975 180 T CB 0.082 68.873 68.868 -0.128 0.000 0.962 180 T HN 0.542 nan 8.240 nan 0.000 0.448 181 L N 2.397 123.565 121.223 -0.091 0.000 2.354 181 L HA 0.825 5.174 4.340 0.016 0.000 0.264 181 L C 0.553 177.422 176.870 -0.001 0.000 1.008 181 L CA -1.330 53.502 54.840 -0.013 0.000 0.819 181 L CB 1.544 43.641 42.059 0.064 0.000 1.339 181 L HN 0.516 nan 8.230 nan 0.000 0.420 182 S N -0.330 115.388 115.700 0.030 0.000 2.566 182 S HA 0.058 4.537 4.470 0.016 0.000 0.280 182 S C 0.931 175.578 174.600 0.079 0.000 1.343 182 S CA 0.084 58.305 58.200 0.036 0.000 1.036 182 S CB 0.771 63.996 63.200 0.042 0.000 0.866 182 S HN 0.938 nan 8.310 nan 0.000 0.526 183 K N 1.957 122.396 120.400 0.065 0.000 2.063 183 K HA -0.182 4.148 4.320 0.016 0.000 0.208 183 K C 2.186 178.875 176.600 0.148 0.000 1.048 183 K CA 1.385 57.742 56.287 0.118 0.000 0.928 183 K CB -1.008 31.538 32.500 0.076 0.000 0.713 183 K HN 0.785 nan 8.250 nan 0.000 0.442 184 A N 2.158 125.034 122.820 0.095 0.000 1.870 184 A HA -0.299 4.031 4.320 0.016 0.000 0.219 184 A C 2.020 179.665 177.584 0.102 0.000 1.224 184 A CA 2.346 54.430 52.037 0.079 0.000 0.650 184 A CB -1.130 17.903 19.000 0.055 0.000 0.836 184 A HN 0.548 nan 8.150 nan 0.000 0.454 185 D N -2.444 118.036 120.400 0.134 0.000 2.144 185 D HA -0.149 4.501 4.640 0.016 0.000 0.199 185 D C 1.710 178.195 176.300 0.309 0.000 0.984 185 D CA 1.528 55.643 54.000 0.192 0.000 0.834 185 D CB -0.203 40.714 40.800 0.195 0.000 0.955 185 D HN 0.566 nan 8.370 nan 0.000 0.465 186 Y N 2.146 122.549 120.300 0.172 0.000 2.256 186 Y HA -0.178 4.381 4.550 0.016 0.000 0.288 186 Y C 1.890 177.936 175.900 0.242 0.000 1.155 186 Y CA 1.325 59.560 58.100 0.224 0.000 1.203 186 Y CB 0.032 38.534 38.460 0.070 0.000 0.980 186 Y HN -0.081 nan 8.280 nan 0.000 0.530 187 E N -0.157 120.089 120.200 0.077 0.000 2.427 187 E HA -0.049 4.310 4.350 0.016 0.000 0.196 187 E C 2.050 178.612 176.600 -0.063 0.000 1.028 187 E CA 0.996 57.367 56.400 -0.049 0.000 0.864 187 E CB -0.255 29.449 29.700 0.006 0.000 0.813 187 E HN 0.600 nan 8.360 nan 0.000 0.514 188 K N 1.257 121.618 120.400 -0.065 0.000 2.487 188 K HA -0.009 4.321 4.320 0.016 0.000 0.192 188 K C 0.510 176.760 176.600 -0.583 0.000 1.027 188 K CA 0.669 56.771 56.287 -0.309 0.000 1.054 188 K CB -0.339 31.941 32.500 -0.368 0.000 0.824 188 K HN 0.161 nan 8.250 nan 0.000 0.510 189 H N -1.291 117.765 119.070 -0.023 0.000 2.996 189 H HA 0.314 4.880 4.556 0.016 0.000 0.368 189 H C -0.121 175.139 175.328 -0.112 0.000 1.185 189 H CA -0.724 55.268 56.048 -0.094 0.000 1.160 189 H CB 2.407 32.070 29.762 -0.166 0.000 1.820 189 H HN 0.104 nan 8.280 nan 0.000 0.547 190 K N 0.596 120.986 120.400 -0.016 0.000 2.172 190 K HA 0.222 4.551 4.320 0.016 0.000 0.203 190 K C 0.395 176.969 176.600 -0.043 0.000 1.040 190 K CA 0.451 56.729 56.287 -0.015 0.000 0.974 190 K CB 0.843 33.333 32.500 -0.016 0.000 0.857 190 K HN 0.019 nan 8.250 nan 0.000 0.464 191 V N 1.815 121.613 119.914 -0.193 0.000 2.495 191 V HA 0.259 4.389 4.120 0.016 0.000 0.298 191 V C -1.565 174.209 176.094 -0.535 0.000 1.031 191 V CA -0.745 61.416 62.300 -0.232 0.000 0.871 191 V CB 1.159 32.902 31.823 -0.133 0.000 0.988 191 V HN 0.147 nan 8.190 nan 0.000 0.432 192 Y N 4.013 124.104 120.300 -0.349 0.000 2.587 192 Y HA 0.694 5.254 4.550 0.016 0.000 0.328 192 Y C 0.525 176.204 175.900 -0.370 0.000 0.980 192 Y CA -0.373 57.477 58.100 -0.418 0.000 1.272 192 Y CB 1.411 39.448 38.460 -0.705 0.000 1.094 192 Y HN 0.677 nan 8.280 nan 0.000 0.503 193 A N 2.260 125.039 122.820 -0.069 0.000 2.312 193 A HA 0.734 5.063 4.320 0.016 0.000 0.326 193 A C -0.500 176.988 177.584 -0.160 0.000 1.172 193 A CA -0.650 51.322 52.037 -0.108 0.000 0.821 193 A CB 0.358 19.287 19.000 -0.117 0.000 1.166 193 A HN 0.885 nan 8.150 nan 0.000 0.493 194 c N 1.683 120.048 118.600 -0.392 0.000 2.441 194 c HA 0.839 5.419 4.570 0.016 0.000 0.318 194 c C -0.599 173.224 174.090 -0.445 0.000 1.222 194 c CA -0.556 55.316 56.329 -0.761 0.000 1.474 194 c CB 0.668 42.339 42.510 -1.398 0.000 2.125 194 c HN 0.977 nan 8.230 nan 0.000 0.479 195 E N 3.150 123.122 120.200 -0.379 0.000 2.199 195 E HA 0.651 5.011 4.350 0.016 0.000 0.265 195 E C -1.517 174.945 176.600 -0.230 0.000 0.882 195 E CA -0.478 55.773 56.400 -0.248 0.000 0.759 195 E CB 2.053 31.649 29.700 -0.174 0.000 1.148 195 E HN 0.738 nan 8.360 nan 0.000 0.412 196 V N 3.804 123.597 119.914 -0.202 0.000 2.417 196 V HA 0.320 4.449 4.120 0.016 0.000 0.291 196 V C -0.117 175.897 176.094 -0.134 0.000 1.024 196 V CA -0.630 61.557 62.300 -0.189 0.000 0.861 196 V CB 1.734 33.421 31.823 -0.227 0.000 0.985 196 V HN 0.725 nan 8.190 nan 0.000 0.436 197 T N 5.007 119.498 114.554 -0.106 0.000 2.795 197 T HA 0.531 4.891 4.350 0.016 0.000 0.282 197 T C -0.686 173.997 174.700 -0.030 0.000 0.980 197 T CA -0.207 61.852 62.100 -0.069 0.000 1.012 197 T CB 0.354 69.182 68.868 -0.067 0.000 0.936 197 T HN 0.783 nan 8.240 nan 0.000 0.457 198 H N 1.810 120.804 119.070 -0.126 0.000 3.085 198 H HA 0.181 4.746 4.556 0.016 0.000 0.356 198 H C 0.357 175.644 175.328 -0.069 0.000 1.178 198 H CA -0.433 55.542 56.048 -0.122 0.000 1.214 198 H CB 1.707 31.356 29.762 -0.190 0.000 1.881 198 H HN 0.607 nan 8.280 nan 0.000 0.538 199 Q N 2.200 121.653 119.800 -0.579 0.000 2.181 199 Q HA -0.078 4.271 4.340 0.016 0.000 0.205 199 Q C 1.670 177.608 176.000 -0.103 0.000 0.980 199 Q CA 1.631 57.249 55.803 -0.307 0.000 0.862 199 Q CB 0.071 28.601 28.738 -0.346 0.000 0.905 199 Q HN 0.775 nan 8.270 nan 0.000 0.429 200 G N -0.565 108.268 108.800 0.055 0.000 2.848 200 G HA2 0.052 4.022 3.960 0.016 0.000 0.208 200 G HA3 0.052 4.022 3.960 0.016 0.000 0.208 200 G C 0.098 175.085 174.900 0.146 0.000 1.152 200 G CA -0.054 45.169 45.100 0.204 0.000 0.789 200 G HN 0.007 nan 8.290 nan 0.000 0.531 201 L N 0.506 121.796 121.223 0.112 0.000 2.309 201 L HA 0.431 4.781 4.340 0.016 0.000 0.282 201 L C 1.424 178.301 176.870 0.011 0.000 1.036 201 L CA -0.135 54.731 54.840 0.043 0.000 0.806 201 L CB 1.586 43.661 42.059 0.026 0.000 1.220 201 L HN -0.050 nan 8.230 nan 0.000 0.429 202 S N 0.486 116.186 115.700 0.001 0.000 2.399 202 S HA -0.021 4.459 4.470 0.016 0.000 0.231 202 S C 0.619 175.209 174.600 -0.017 0.000 1.022 202 S CA 1.127 59.322 58.200 -0.008 0.000 0.983 202 S CB -0.006 63.189 63.200 -0.008 0.000 0.803 202 S HN 0.835 nan 8.310 nan 0.000 0.480 203 S N -0.676 115.011 115.700 -0.023 0.000 2.688 203 S HA 0.646 5.126 4.470 0.016 0.000 0.275 203 S C -3.375 171.201 174.600 -0.041 0.000 1.175 203 S CA -1.533 56.648 58.200 -0.031 0.000 0.818 203 S CB 0.912 64.094 63.200 -0.030 0.000 1.157 203 S HN -0.091 nan 8.310 nan 0.000 0.482 204 P HA 0.651 nan 4.420 nan 0.000 0.279 204 P C -1.371 175.883 177.300 -0.077 0.000 1.276 204 P CA -0.693 62.367 63.100 -0.066 0.000 0.801 204 P CB 0.557 32.215 31.700 -0.071 0.000 1.127 205 V N -0.219 119.634 119.914 -0.101 0.000 2.623 205 V HA 0.392 4.522 4.120 0.016 0.000 0.304 205 V C -0.158 175.854 176.094 -0.137 0.000 1.054 205 V CA -0.426 61.806 62.300 -0.113 0.000 0.882 205 V CB 1.881 33.627 31.823 -0.128 0.000 1.002 205 V HN 0.463 nan 8.190 nan 0.000 0.424 206 T N 3.778 118.258 114.554 -0.122 0.000 2.925 206 T HA 0.654 5.014 4.350 0.016 0.000 0.285 206 T C -0.582 174.043 174.700 -0.126 0.000 1.021 206 T CA -0.608 61.411 62.100 -0.135 0.000 1.042 206 T CB 1.667 70.469 68.868 -0.111 0.000 1.037 206 T HN 0.623 nan 8.240 nan 0.000 0.481 207 K N 1.635 121.952 120.400 -0.138 0.000 2.471 207 K HA 0.602 4.932 4.320 0.016 0.000 0.252 207 K C -0.772 175.789 176.600 -0.064 0.000 0.938 207 K CA -0.493 55.741 56.287 -0.089 0.000 0.796 207 K CB 1.199 33.638 32.500 -0.101 0.000 1.161 207 K HN 0.718 nan 8.250 nan 0.000 0.425 208 S N 2.403 118.094 115.700 -0.015 0.000 2.732 208 S HA 0.906 5.386 4.470 0.016 0.000 0.293 208 S C -1.018 173.644 174.600 0.104 0.000 1.159 208 S CA -0.732 57.439 58.200 -0.048 0.000 0.847 208 S CB 0.983 64.133 63.200 -0.083 0.000 1.169 208 S HN 0.582 nan 8.310 nan 0.000 0.501 209 F N -1.459 118.574 119.950 0.138 0.000 2.741 209 F HA 0.762 5.299 4.527 0.016 0.000 0.311 209 F C -1.882 174.030 175.800 0.186 0.000 1.149 209 F CA -1.127 56.957 58.000 0.140 0.000 0.930 209 F CB 0.356 39.442 39.000 0.143 0.000 1.312 209 F HN 0.542 nan 8.300 nan 0.000 0.450 210 N N 1.486 120.457 118.700 0.453 0.000 2.370 210 N HA 0.914 5.663 4.740 0.016 0.000 0.303 210 N C -1.095 174.660 175.510 0.408 0.000 1.103 210 N CA -0.734 52.508 53.050 0.322 0.000 0.848 210 N CB 1.900 40.486 38.487 0.165 0.000 1.235 210 N HN 0.792 nan 8.380 nan 0.000 0.496 211 R N 0.000 120.693 120.500 0.322 0.000 2.786 211 R HA 0.000 4.350 4.340 0.016 0.000 0.208 211 R CA 0.000 56.194 56.100 0.158 0.000 0.921 211 R CB 0.000 30.387 30.300 0.146 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535