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 3jwn_1_I DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQEQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSXXXXXXXE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.136 45.100 0.061 0.000 0.502 2 V N 1.138 120.891 119.914 -0.268 0.000 2.530 2 V HA 0.599 4.719 4.120 0.000 0.000 0.282 2 V C 0.715 176.729 176.094 -0.132 0.000 1.048 2 V CA 0.612 62.772 62.300 -0.233 0.000 0.997 2 V CB 0.609 32.195 31.823 -0.395 0.000 0.987 2 V HN 1.414 nan 8.190 nan 0.000 0.477 3 A N 5.450 128.226 122.820 -0.073 0.000 2.498 3 A HA 0.877 5.197 4.320 0.000 0.000 0.298 3 A C -1.063 176.501 177.584 -0.034 0.000 1.075 3 A CA -0.715 51.292 52.037 -0.049 0.000 0.714 3 A CB 1.331 20.315 19.000 -0.027 0.000 1.299 3 A HN 0.719 nan 8.150 nan 0.000 0.407 4 L N 1.026 122.230 121.223 -0.032 0.000 2.334 4 L HA 0.519 4.859 4.340 0.000 0.000 0.275 4 L C 1.439 178.300 176.870 -0.015 0.000 1.036 4 L CA -0.512 54.313 54.840 -0.024 0.000 0.807 4 L CB 1.777 43.815 42.059 -0.036 0.000 1.231 4 L HN 0.945 nan 8.230 nan 0.000 0.438 5 G N 1.325 110.120 108.800 -0.009 0.000 3.210 5 G HA2 0.428 4.389 3.960 0.000 0.000 0.220 5 G HA3 0.428 4.389 3.960 0.000 0.000 0.220 5 G C 0.225 175.122 174.900 -0.004 0.000 1.200 5 G CA 0.674 45.772 45.100 -0.003 0.000 0.834 5 G HN 0.683 nan 8.290 nan 0.000 0.524 6 A N -1.406 121.406 122.820 -0.014 0.000 2.608 6 A HA 0.609 4.929 4.320 0.000 0.000 0.292 6 A C 0.572 178.138 177.584 -0.030 0.000 1.066 6 A CA 0.314 52.341 52.037 -0.017 0.000 0.676 6 A CB 0.322 19.306 19.000 -0.027 0.000 1.277 6 A HN 0.419 nan 8.150 nan 0.000 0.413 7 T N -1.597 112.939 114.554 -0.030 0.000 3.069 7 T HA 0.381 4.731 4.350 0.000 0.000 0.252 7 T C 0.554 175.206 174.700 -0.080 0.000 1.053 7 T CA 0.545 62.623 62.100 -0.037 0.000 0.964 7 T CB -0.281 68.579 68.868 -0.013 0.000 1.005 7 T HN 1.185 nan 8.240 nan 0.000 0.532 8 R N -0.472 119.963 120.500 -0.109 0.000 2.733 8 R HA 0.680 5.020 4.340 0.000 0.000 0.272 8 R C -2.465 173.729 176.300 -0.176 0.000 1.029 8 R CA -0.787 55.193 56.100 -0.200 0.000 0.888 8 R CB 1.094 31.243 30.300 -0.251 0.000 1.251 8 R HN 0.044 nan 8.270 nan 0.000 0.464 9 V N 2.000 121.777 119.914 -0.228 0.000 2.623 9 V HA 0.416 4.536 4.120 0.000 0.000 0.304 9 V C -0.429 175.584 176.094 -0.136 0.000 1.054 9 V CA -0.980 61.225 62.300 -0.159 0.000 0.882 9 V CB 1.972 33.712 31.823 -0.138 0.000 1.002 9 V HN 0.547 nan 8.190 nan 0.000 0.424 10 I N 4.176 124.698 120.570 -0.079 0.000 2.331 10 I HA 0.334 4.504 4.170 0.000 0.000 0.292 10 I C -0.585 175.525 176.117 -0.011 0.000 0.998 10 I CA -0.549 60.750 61.300 -0.002 0.000 1.267 10 I CB 0.773 38.753 38.000 -0.034 0.000 1.386 10 I HN 0.687 nan 8.210 nan 0.000 0.476 11 Y N 8.253 128.517 120.300 -0.060 0.000 2.587 11 Y HA 0.412 4.962 4.550 0.000 0.000 0.328 11 Y C -2.242 173.591 175.900 -0.113 0.000 0.980 11 Y CA -2.275 55.787 58.100 -0.063 0.000 1.272 11 Y CB 1.279 39.706 38.460 -0.056 0.000 1.094 11 Y HN 0.419 nan 8.280 nan 0.000 0.503 12 P HA 0.121 nan 4.420 nan 0.000 0.271 12 P C -0.735 176.536 177.300 -0.048 0.000 1.216 12 P CA -0.067 62.972 63.100 -0.103 0.000 0.771 12 P CB 0.910 32.548 31.700 -0.103 0.000 0.864 13 A N 3.211 125.915 122.820 -0.192 0.000 2.531 13 A HA 0.425 4.745 4.320 0.000 0.000 0.236 13 A C 1.587 179.208 177.584 0.063 0.000 1.062 13 A CA 0.953 52.952 52.037 -0.063 0.000 0.760 13 A CB -1.266 17.662 19.000 -0.119 0.000 0.995 13 A HN 0.848 nan 8.150 nan 0.000 0.501 14 G N 0.406 109.297 108.800 0.152 0.000 2.284 14 G HA2 -0.208 3.752 3.960 0.000 0.000 0.230 14 G HA3 -0.208 3.752 3.960 0.000 0.000 0.230 14 G C 0.313 175.270 174.900 0.095 0.000 1.021 14 G CA 0.254 45.416 45.100 0.103 0.000 0.619 14 G HN 0.883 nan 8.290 nan 0.000 0.510 15 Q N 0.912 120.757 119.800 0.074 0.000 2.311 15 Q HA 0.284 4.624 4.340 0.000 0.000 0.272 15 Q C 1.120 177.187 176.000 0.111 0.000 1.012 15 Q CA 0.112 55.906 55.803 -0.015 0.000 0.891 15 Q CB 1.043 29.617 28.738 -0.274 0.000 1.201 15 Q HN 0.377 nan 8.270 nan 0.000 0.391 16 K N 1.323 121.767 120.400 0.073 0.000 2.365 16 K HA -0.032 4.288 4.320 0.000 0.000 0.197 16 K C 0.653 177.355 176.600 0.170 0.000 1.042 16 K CA 0.688 57.052 56.287 0.128 0.000 0.987 16 K CB 0.410 32.952 32.500 0.070 0.000 0.779 16 K HN 0.756 nan 8.250 nan 0.000 0.484 17 Q N -0.721 119.125 119.800 0.076 0.000 2.702 17 Q HA 0.361 4.701 4.340 0.000 0.000 0.289 17 Q C -1.399 174.525 176.000 -0.126 0.000 0.923 17 Q CA -0.903 54.949 55.803 0.080 0.000 0.787 17 Q CB 1.458 30.232 28.738 0.060 0.000 1.476 17 Q HN -0.271 nan 8.270 nan 0.000 0.402 18 E N 0.796 120.970 120.200 -0.044 0.000 2.367 18 E HA 0.367 4.717 4.350 0.000 0.000 0.273 18 E C -1.250 175.333 176.600 -0.028 0.000 0.903 18 E CA -0.660 55.673 56.400 -0.111 0.000 0.764 18 E CB 2.490 32.087 29.700 -0.171 0.000 1.252 18 E HN 0.555 nan 8.360 nan 0.000 0.446 19 Q N 0.838 120.612 119.800 -0.042 0.000 2.257 19 Q HA 0.697 5.037 4.340 0.000 0.000 0.262 19 Q C -0.810 175.175 176.000 -0.024 0.000 0.997 19 Q CA -1.071 54.717 55.803 -0.025 0.000 0.873 19 Q CB 2.265 30.987 28.738 -0.026 0.000 1.312 19 Q HN 0.200 nan 8.270 nan 0.000 0.450 20 L N 0.899 122.112 121.223 -0.017 0.000 2.516 20 L HA 0.598 4.939 4.340 0.000 0.000 0.267 20 L C -1.587 175.280 176.870 -0.004 0.000 0.957 20 L CA -0.246 54.584 54.840 -0.016 0.000 0.860 20 L CB 1.896 43.942 42.059 -0.021 0.000 1.265 20 L HN 0.750 nan 8.230 nan 0.000 0.403 21 A N 4.611 127.430 122.820 -0.002 0.000 2.366 21 A HA 0.690 5.010 4.320 0.000 0.000 0.272 21 A C -0.794 176.802 177.584 0.021 0.000 1.135 21 A CA -0.327 51.715 52.037 0.007 0.000 0.804 21 A CB 0.608 19.611 19.000 0.004 0.000 1.064 21 A HN 0.552 nan 8.150 nan 0.000 0.499 22 V N 3.074 123.018 119.914 0.050 0.000 2.448 22 V HA 0.572 4.692 4.120 0.000 0.000 0.295 22 V C -0.081 176.058 176.094 0.075 0.000 1.025 22 V CA -0.245 62.098 62.300 0.071 0.000 0.859 22 V CB 1.812 33.727 31.823 0.154 0.000 0.988 22 V HN 0.973 nan 8.190 nan 0.000 0.431 23 T N 3.632 118.211 114.554 0.042 0.000 2.848 23 T HA 0.394 4.744 4.350 0.000 0.000 0.285 23 T C -0.591 174.130 174.700 0.035 0.000 0.995 23 T CA -0.637 61.490 62.100 0.045 0.000 0.970 23 T CB 1.533 70.418 68.868 0.028 0.000 0.976 23 T HN 0.573 nan 8.240 nan 0.000 0.441 24 N N 2.078 120.820 118.700 0.069 0.000 2.424 24 N HA 0.253 4.993 4.740 0.000 0.000 0.271 24 N C 0.651 176.211 175.510 0.085 0.000 0.985 24 N CA -0.836 52.269 53.050 0.093 0.000 0.921 24 N CB 0.963 39.559 38.487 0.182 0.000 1.149 24 N HN 0.605 nan 8.380 nan 0.000 0.492 25 N N 1.878 120.621 118.700 0.072 0.000 2.356 25 N HA 0.009 4.749 4.740 0.000 0.000 0.178 25 N C -0.480 175.068 175.510 0.063 0.000 1.075 25 N CA 0.086 53.170 53.050 0.057 0.000 0.889 25 N CB 0.010 38.520 38.487 0.038 0.000 0.999 25 N HN 0.558 nan 8.380 nan 0.000 0.464 26 D N 0.916 121.371 120.400 0.092 0.000 2.339 26 D HA 0.023 4.663 4.640 0.000 0.000 0.241 26 D C 1.007 177.344 176.300 0.060 0.000 1.183 26 D CA -0.364 53.683 54.000 0.078 0.000 0.859 26 D CB 0.783 41.645 40.800 0.103 0.000 1.067 26 D HN 0.353 nan 8.370 nan 0.000 0.484 27 E N 2.520 122.742 120.200 0.037 0.000 2.418 27 E HA -0.149 4.201 4.350 0.000 0.000 0.197 27 E C 0.283 176.886 176.600 0.005 0.000 1.026 27 E CA 0.428 56.842 56.400 0.024 0.000 0.862 27 E CB 0.011 29.722 29.700 0.019 0.000 0.799 27 E HN 0.362 nan 8.360 nan 0.000 0.518 28 N N 0.499 119.196 118.700 -0.003 0.000 2.230 28 N HA 0.102 4.842 4.740 0.000 0.000 0.202 28 N C -0.558 174.912 175.510 -0.066 0.000 1.119 28 N CA 0.079 53.114 53.050 -0.025 0.000 0.851 28 N CB 1.115 39.592 38.487 -0.017 0.000 0.990 28 N HN -0.034 nan 8.380 nan 0.000 0.497 29 S N -0.253 115.393 115.700 -0.091 0.000 2.568 29 S HA 0.565 5.035 4.470 0.000 0.000 0.302 29 S C -0.102 174.321 174.600 -0.295 0.000 1.082 29 S CA -0.422 57.627 58.200 -0.250 0.000 1.009 29 S CB 2.497 65.504 63.200 -0.322 0.000 1.069 29 S HN -0.065 nan 8.310 nan 0.000 0.500 30 T N 2.613 116.903 114.554 -0.440 0.000 2.879 30 T HA 0.548 4.898 4.350 0.000 0.000 0.290 30 T C -1.591 172.832 174.700 -0.461 0.000 0.993 30 T CA -0.323 61.588 62.100 -0.315 0.000 0.975 30 T CB 0.427 69.207 68.868 -0.148 0.000 0.981 30 T HN 0.441 nan 8.240 nan 0.000 0.439 31 Y N 1.350 121.628 120.300 -0.037 0.000 2.468 31 Y HA 0.577 5.127 4.550 0.000 0.000 0.342 31 Y C 0.065 175.898 175.900 -0.112 0.000 1.021 31 Y CA -1.306 56.755 58.100 -0.065 0.000 1.079 31 Y CB 1.266 39.683 38.460 -0.072 0.000 1.226 31 Y HN 0.405 nan 8.280 nan 0.000 0.460 32 L N 4.565 125.817 121.223 0.049 0.000 2.290 32 L HA 0.327 4.667 4.340 0.000 0.000 0.284 32 L C -0.880 175.910 176.870 -0.133 0.000 1.078 32 L CA -0.494 54.308 54.840 -0.063 0.000 0.815 32 L CB 0.454 42.498 42.059 -0.023 0.000 1.162 32 L HN 0.471 nan 8.230 nan 0.000 0.435 33 I N 4.355 124.691 120.570 -0.389 0.000 2.330 33 I HA 0.291 4.461 4.170 0.000 0.000 0.289 33 I C -0.051 175.926 176.117 -0.234 0.000 1.001 33 I CA -0.218 60.824 61.300 -0.430 0.000 1.193 33 I CB 1.313 38.785 38.000 -0.879 0.000 1.345 33 I HN 0.662 nan 8.210 nan 0.000 0.461 34 Q N 4.864 124.661 119.800 -0.005 0.000 2.333 34 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 34 Q C -1.389 174.784 176.000 0.289 0.000 1.007 34 Q CA -0.298 55.608 55.803 0.171 0.000 0.810 34 Q CB 1.654 30.523 28.738 0.217 0.000 1.264 34 Q HN 0.706 nan 8.270 nan 0.000 0.452 35 S N 3.721 119.615 115.700 0.323 0.000 2.526 35 S HA 0.812 5.282 4.470 0.000 0.000 0.293 35 S C -1.632 173.210 174.600 0.402 0.000 1.092 35 S CA -0.649 57.685 58.200 0.222 0.000 0.980 35 S CB 0.825 64.106 63.200 0.135 0.000 1.048 35 S HN 0.692 nan 8.310 nan 0.000 0.483 36 W N 0.257 121.600 121.300 0.071 0.000 3.059 36 W HA 0.754 5.414 4.660 0.000 0.000 0.329 36 W C -2.425 174.153 176.519 0.099 0.000 1.246 36 W CA -1.021 56.373 57.345 0.082 0.000 1.190 36 W CB 0.211 29.715 29.460 0.073 0.000 1.423 36 W HN 0.421 nan 8.180 nan 0.000 0.571 37 V N 2.003 122.087 119.914 0.283 0.000 2.630 37 V HA 0.523 4.643 4.120 0.000 0.000 0.305 37 V C -0.339 176.007 176.094 0.420 0.000 1.046 37 V CA -0.807 61.630 62.300 0.230 0.000 0.934 37 V CB 1.500 33.456 31.823 0.222 0.000 1.003 37 V HN 0.625 nan 8.190 nan 0.000 0.451 38 E N 1.885 122.329 120.200 0.407 0.000 2.277 38 E HA 0.405 4.755 4.350 0.000 0.000 0.266 38 E C -0.971 175.891 176.600 0.437 0.000 0.901 38 E CA -0.849 55.804 56.400 0.422 0.000 0.782 38 E CB 1.915 31.839 29.700 0.374 0.000 1.228 38 E HN 0.883 nan 8.360 nan 0.000 0.424 39 N N 0.198 119.067 118.700 0.282 0.000 2.327 39 N HA 0.154 4.894 4.740 0.000 0.000 0.257 39 N C 0.712 176.275 175.510 0.088 0.000 1.281 39 N CA 0.025 53.062 53.050 -0.021 0.000 0.942 39 N CB 0.235 38.659 38.487 -0.104 0.000 1.199 39 N HN 0.479 nan 8.380 nan 0.000 0.532 40 A N -1.037 121.744 122.820 -0.065 0.000 2.076 40 A HA -0.154 4.166 4.320 0.000 0.000 0.220 40 A C 0.670 178.339 177.584 0.142 0.000 1.160 40 A CA 1.525 53.645 52.037 0.139 0.000 0.653 40 A CB -0.646 18.373 19.000 0.031 0.000 0.801 40 A HN 0.704 nan 8.150 nan 0.000 0.455 41 D N -1.040 119.401 120.400 0.068 0.000 2.395 41 D HA 0.324 4.964 4.640 0.000 0.000 0.226 41 D C 1.159 177.484 176.300 0.042 0.000 1.146 41 D CA 0.791 54.817 54.000 0.044 0.000 0.830 41 D CB -0.226 40.590 40.800 0.026 0.000 0.958 41 D HN 0.519 nan 8.370 nan 0.000 0.501 42 G N 0.458 109.299 108.800 0.068 0.000 2.198 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 42 G C 0.200 175.162 174.900 0.103 0.000 1.025 42 G CA 0.173 45.311 45.100 0.062 0.000 0.769 42 G HN 0.303 nan 8.290 nan 0.000 0.507 43 V N 0.131 120.116 119.914 0.119 0.000 2.459 43 V HA 0.343 4.463 4.120 0.000 0.000 0.295 43 V C 0.912 177.105 176.094 0.165 0.000 1.029 43 V CA -0.951 61.414 62.300 0.109 0.000 0.874 43 V CB 1.838 33.703 31.823 0.070 0.000 0.985 43 V HN 0.271 nan 8.190 nan 0.000 0.438 44 K N 3.421 123.909 120.400 0.147 0.000 2.034 44 K HA -0.009 4.311 4.320 0.000 0.000 0.225 44 K C 0.599 177.279 176.600 0.134 0.000 1.190 44 K CA 0.021 56.413 56.287 0.174 0.000 1.152 44 K CB -0.099 32.440 32.500 0.066 0.000 1.300 44 K HN 0.812 nan 8.250 nan 0.000 0.268 45 D N 0.740 121.240 120.400 0.168 0.000 2.347 45 D HA -0.048 4.592 4.640 0.000 0.000 0.215 45 D C 1.078 177.431 176.300 0.087 0.000 0.976 45 D CA 0.578 54.649 54.000 0.119 0.000 0.884 45 D CB 0.052 40.933 40.800 0.135 0.000 0.915 45 D HN 0.486 nan 8.370 nan 0.000 0.526 46 G N 0.889 109.756 108.800 0.111 0.000 2.160 46 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 46 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 46 G C 1.093 175.977 174.900 -0.027 0.000 1.008 46 G CA 0.334 45.470 45.100 0.060 0.000 0.724 46 G HN 0.345 nan 8.290 nan 0.000 0.514 47 R N -1.290 119.163 120.500 -0.078 0.000 2.193 47 R HA 0.212 4.552 4.340 0.000 0.000 0.213 47 R C 0.408 176.283 176.300 -0.708 0.000 1.055 47 R CA 0.720 56.596 56.100 -0.374 0.000 0.995 47 R CB 0.035 30.072 30.300 -0.438 0.000 0.893 47 R HN 0.447 nan 8.270 nan 0.000 0.459 48 F N 0.184 120.039 119.950 -0.158 0.000 2.546 48 F HA 0.450 4.977 4.527 0.000 0.000 0.320 48 F C 0.186 175.957 175.800 -0.048 0.000 1.076 48 F CA -1.220 56.675 58.000 -0.175 0.000 0.928 48 F CB 1.445 40.286 39.000 -0.264 0.000 1.189 48 F HN -0.312 nan 8.300 nan 0.000 0.465 49 I N 3.292 123.964 120.570 0.169 0.000 2.433 49 I HA 0.395 4.565 4.170 0.000 0.000 0.292 49 I C -0.561 175.639 176.117 0.138 0.000 1.001 49 I CA -0.908 60.471 61.300 0.131 0.000 1.119 49 I CB 1.504 39.555 38.000 0.086 0.000 1.289 49 I HN 0.166 nan 8.210 nan 0.000 0.438 50 V N 4.966 124.964 119.914 0.139 0.000 2.427 50 V HA 0.562 4.682 4.120 0.000 0.000 0.286 50 V C 0.257 176.420 176.094 0.115 0.000 1.034 50 V CA -0.322 62.052 62.300 0.123 0.000 0.893 50 V CB 1.718 33.622 31.823 0.135 0.000 0.982 50 V HN 0.868 nan 8.190 nan 0.000 0.452 51 T N 6.531 121.138 114.554 0.087 0.000 2.921 51 T HA 0.528 4.878 4.350 0.000 0.000 0.297 51 T C -2.996 171.717 174.700 0.021 0.000 1.013 51 T CA -1.662 60.478 62.100 0.066 0.000 0.990 51 T CB 2.152 71.051 68.868 0.051 0.000 1.023 51 T HN 0.519 nan 8.240 nan 0.000 0.447 52 P HA 0.300 nan 4.420 nan 0.000 0.276 52 P C -2.216 175.205 177.300 0.201 0.000 1.230 52 P CA -1.441 61.701 63.100 0.070 0.000 0.776 52 P CB 1.000 32.700 31.700 -0.000 0.000 0.888 53 P HA 0.050 nan 4.420 nan 0.000 0.224 53 P C 0.095 177.537 177.300 0.237 0.000 1.157 53 P CA 0.833 64.058 63.100 0.209 0.000 0.799 53 P CB 0.475 32.269 31.700 0.156 0.000 0.809 54 L N 0.208 121.581 121.223 0.251 0.000 2.516 54 L HA 0.513 4.853 4.340 0.000 0.000 0.267 54 L C -1.156 175.894 176.870 0.299 0.000 0.957 54 L CA -1.127 53.834 54.840 0.202 0.000 0.860 54 L CB 1.312 43.441 42.059 0.116 0.000 1.265 54 L HN -0.067 nan 8.230 nan 0.000 0.403 55 F N 2.895 122.883 119.950 0.063 0.000 2.685 55 F HA 0.976 5.503 4.527 0.000 0.000 0.315 55 F C -1.049 174.788 175.800 0.062 0.000 1.126 55 F CA -0.894 57.139 58.000 0.054 0.000 0.950 55 F CB 1.507 40.536 39.000 0.048 0.000 1.360 55 F HN 0.560 nan 8.300 nan 0.000 0.469 56 A N 2.552 125.451 122.820 0.132 0.000 2.291 56 A HA 0.696 5.016 4.320 0.000 0.000 0.311 56 A C -0.914 176.755 177.584 0.141 0.000 1.224 56 A CA -0.712 51.346 52.037 0.034 0.000 0.821 56 A CB 0.581 19.613 19.000 0.052 0.000 1.172 56 A HN 0.793 nan 8.150 nan 0.000 0.494 57 M N 2.724 122.377 119.600 0.088 0.000 2.105 57 M HA 0.219 4.699 4.480 0.000 0.000 0.350 57 M C 0.196 176.557 176.300 0.103 0.000 1.308 57 M CA 0.177 55.576 55.300 0.166 0.000 1.108 57 M CB 0.805 33.523 32.600 0.198 0.000 1.622 57 M HN 0.666 nan 8.290 nan 0.000 0.468 58 K N 3.568 124.019 120.400 0.084 0.000 2.292 58 K HA 0.520 4.840 4.320 0.000 0.000 0.270 58 K C 0.315 176.941 176.600 0.043 0.000 1.062 58 K CA 0.182 56.492 56.287 0.039 0.000 0.916 58 K CB 0.584 33.102 32.500 0.031 0.000 1.166 58 K HN 0.861 nan 8.250 nan 0.000 0.458 59 G N 3.065 111.882 108.800 0.030 0.000 2.593 59 G HA2 -0.307 3.653 3.960 0.000 0.000 0.237 59 G HA3 -0.307 3.653 3.960 0.000 0.000 0.237 59 G C -0.874 174.065 174.900 0.066 0.000 1.312 59 G CA -0.461 44.660 45.100 0.035 0.000 0.896 59 G HN 0.659 nan 8.290 nan 0.000 0.574 60 K N 0.529 120.961 120.400 0.053 0.000 2.351 60 K HA 0.490 4.810 4.320 0.000 0.000 0.287 60 K C -0.060 176.575 176.600 0.058 0.000 1.068 60 K CA 0.513 56.834 56.287 0.057 0.000 0.998 60 K CB 0.073 32.597 32.500 0.041 0.000 0.968 60 K HN 0.537 nan 8.250 nan 0.000 0.464 61 K N 1.784 122.228 120.400 0.072 0.000 2.556 61 K HA 0.303 4.623 4.320 0.000 0.000 0.274 61 K C -1.808 174.838 176.600 0.077 0.000 0.966 61 K CA -0.804 55.529 56.287 0.076 0.000 0.865 61 K CB 1.658 34.220 32.500 0.104 0.000 1.444 61 K HN 0.371 nan 8.250 nan 0.000 0.433 62 E N 2.034 122.273 120.200 0.064 0.000 2.256 62 E HA 0.411 4.761 4.350 0.000 0.000 0.268 62 E C -1.601 175.025 176.600 0.043 0.000 0.877 62 E CA -0.536 55.898 56.400 0.056 0.000 0.757 62 E CB 1.750 31.469 29.700 0.032 0.000 1.183 62 E HN 0.563 nan 8.360 nan 0.000 0.418 63 N N 1.406 120.134 118.700 0.048 0.000 2.260 63 N HA 0.376 5.116 4.740 0.000 0.000 0.293 63 N C -1.758 173.719 175.510 -0.055 0.000 1.058 63 N CA -0.273 52.751 53.050 -0.043 0.000 0.824 63 N CB 1.900 40.307 38.487 -0.134 0.000 1.551 63 N HN 0.188 nan 8.380 nan 0.000 0.475 64 T N 2.986 117.483 114.554 -0.096 0.000 2.744 64 T HA 0.426 4.776 4.350 0.000 0.000 0.291 64 T C 0.234 174.879 174.700 -0.091 0.000 0.957 64 T CA -0.424 61.638 62.100 -0.064 0.000 1.002 64 T CB 0.185 69.024 68.868 -0.048 0.000 0.919 64 T HN 0.252 nan 8.240 nan 0.000 0.468 65 L N 3.575 124.774 121.223 -0.040 0.000 2.418 65 L HA 0.538 4.878 4.340 0.000 0.000 0.265 65 L C 0.793 177.659 176.870 -0.007 0.000 1.143 65 L CA -0.580 54.249 54.840 -0.017 0.000 0.809 65 L CB 0.656 42.742 42.059 0.045 0.000 1.124 65 L HN 0.398 nan 8.230 nan 0.000 0.456 66 R N 2.331 122.838 120.500 0.011 0.000 2.513 66 R HA 0.562 4.902 4.340 0.000 0.000 0.301 66 R C -1.211 175.130 176.300 0.068 0.000 0.968 66 R CA -0.564 55.554 56.100 0.030 0.000 0.872 66 R CB 1.961 32.274 30.300 0.022 0.000 1.177 66 R HN 0.485 nan 8.270 nan 0.000 0.444 67 I N 5.201 125.830 120.570 0.098 0.000 2.312 67 I HA 0.286 4.456 4.170 0.000 0.000 0.290 67 I C -0.315 175.969 176.117 0.279 0.000 1.008 67 I CA -0.472 60.916 61.300 0.146 0.000 1.226 67 I CB 0.978 39.035 38.000 0.096 0.000 1.371 67 I HN 0.327 nan 8.210 nan 0.000 0.468 68 L N 5.048 126.412 121.223 0.234 0.000 2.309 68 L HA 0.426 4.766 4.340 0.000 0.000 0.282 68 L C -0.167 176.827 176.870 0.206 0.000 1.036 68 L CA -0.800 54.187 54.840 0.245 0.000 0.806 68 L CB 1.493 43.637 42.059 0.141 0.000 1.220 68 L HN 0.492 nan 8.230 nan 0.000 0.429 69 D N 2.110 122.608 120.400 0.163 0.000 2.348 69 D HA 0.362 5.002 4.640 0.000 0.000 0.253 69 D C 0.097 176.304 176.300 -0.155 0.000 1.161 69 D CA -0.024 53.904 54.000 -0.120 0.000 0.876 69 D CB 1.829 42.615 40.800 -0.023 0.000 1.160 69 D HN 0.621 nan 8.370 nan 0.000 0.459 70 A N 2.741 125.350 122.820 -0.352 0.000 2.610 70 A HA 0.135 4.456 4.320 0.000 0.000 0.291 70 A C 1.382 178.780 177.584 -0.310 0.000 1.116 70 A CA 0.228 52.120 52.037 -0.243 0.000 0.963 70 A CB -0.283 18.615 19.000 -0.171 0.000 1.220 70 A HN 0.586 nan 8.150 nan 0.000 0.530 71 T N -2.224 112.067 114.554 -0.437 0.000 3.014 71 T HA -0.040 4.310 4.350 0.000 0.000 0.263 71 T C 0.709 175.275 174.700 -0.224 0.000 1.078 71 T CA 0.856 62.707 62.100 -0.415 0.000 1.135 71 T CB -0.470 68.017 68.868 -0.634 0.000 0.895 71 T HN 0.424 nan 8.240 nan 0.000 0.480 72 N N 1.932 120.543 118.700 -0.148 0.000 2.735 72 N HA -0.189 4.551 4.740 0.000 0.000 0.248 72 N C -0.071 175.411 175.510 -0.047 0.000 1.083 72 N CA 0.954 53.962 53.050 -0.070 0.000 0.703 72 N CB -2.281 36.169 38.487 -0.062 0.000 1.005 72 N HN 0.548 nan 8.380 nan 0.000 0.550 73 N N -1.051 117.625 118.700 -0.040 0.000 2.741 73 N HA -0.207 4.533 4.740 0.000 0.000 0.250 73 N C 0.485 175.977 175.510 -0.031 0.000 1.115 73 N CA 1.264 54.319 53.050 0.008 0.000 0.724 73 N CB -0.977 37.541 38.487 0.052 0.000 1.090 73 N HN 0.696 nan 8.380 nan 0.000 0.558 74 Q N -0.579 119.165 119.800 -0.095 0.000 2.488 74 Q HA 0.108 4.448 4.340 0.000 0.000 0.211 74 Q C 0.574 176.539 176.000 -0.059 0.000 0.967 74 Q CA 0.655 56.413 55.803 -0.074 0.000 0.926 74 Q CB 0.305 28.988 28.738 -0.092 0.000 0.992 74 Q HN 0.474 nan 8.270 nan 0.000 0.506 75 L N 1.191 122.365 121.223 -0.082 0.000 2.358 75 L HA 0.382 4.722 4.340 0.000 0.000 0.268 75 L C -2.031 174.881 176.870 0.070 0.000 1.032 75 L CA -2.517 52.308 54.840 -0.025 0.000 0.805 75 L CB 0.524 42.501 42.059 -0.136 0.000 1.253 75 L HN -0.067 nan 8.230 nan 0.000 0.452 76 P HA 0.014 nan 4.420 nan 0.000 0.268 76 P C -0.791 176.586 177.300 0.129 0.000 1.205 76 P CA -0.182 62.971 63.100 0.089 0.000 0.771 76 P CB 0.689 32.430 31.700 0.068 0.000 0.858 77 Q N 1.293 121.143 119.800 0.083 0.000 2.356 77 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 77 Q C 0.632 176.645 176.000 0.021 0.000 0.901 77 Q CA 0.681 56.528 55.803 0.074 0.000 0.938 77 Q CB 0.077 28.849 28.738 0.057 0.000 1.081 77 Q HN 0.611 nan 8.270 nan 0.000 0.517 78 D N 0.299 120.699 120.400 0.000 0.000 2.363 78 D HA 0.028 4.668 4.640 0.000 0.000 0.214 78 D C 0.507 176.753 176.300 -0.091 0.000 1.093 78 D CA -0.076 53.896 54.000 -0.046 0.000 0.837 78 D CB 0.367 41.141 40.800 -0.043 0.000 0.948 78 D HN 0.172 nan 8.370 nan 0.000 0.507 79 R N -1.151 119.311 120.500 -0.064 0.000 2.728 79 R HA 0.352 4.692 4.340 0.000 0.000 0.274 79 R C -1.314 174.984 176.300 -0.004 0.000 1.032 79 R CA -0.813 55.222 56.100 -0.108 0.000 0.866 79 R CB 0.878 31.108 30.300 -0.117 0.000 1.263 79 R HN -0.197 nan 8.270 nan 0.000 0.475 80 E N 1.036 121.227 120.200 -0.015 0.000 2.373 80 E HA 0.214 4.564 4.350 0.000 0.000 0.267 80 E C -0.663 176.149 176.600 0.353 0.000 1.032 80 E CA -0.079 56.427 56.400 0.177 0.000 0.889 80 E CB 1.347 31.147 29.700 0.166 0.000 0.984 80 E HN 0.392 nan 8.360 nan 0.000 0.425 81 S N 2.045 118.022 115.700 0.462 0.000 2.454 81 S HA 0.280 4.750 4.470 0.000 0.000 0.306 81 S C -0.734 174.115 174.600 0.415 0.000 1.100 81 S CA -0.755 57.715 58.200 0.451 0.000 1.087 81 S CB 0.915 64.405 63.200 0.483 0.000 1.019 81 S HN 0.302 nan 8.310 nan 0.000 0.480 82 L N 4.097 125.382 121.223 0.104 0.000 2.305 82 L HA 0.648 4.988 4.340 0.000 0.000 0.281 82 L C -1.360 175.296 176.870 -0.357 0.000 1.085 82 L CA 0.360 55.066 54.840 -0.224 0.000 0.813 82 L CB -0.413 41.333 42.059 -0.521 0.000 1.157 82 L HN 0.591 nan 8.230 nan 0.000 0.436 83 F N 2.897 122.617 119.950 -0.384 0.000 2.675 83 F HA 0.554 5.081 4.527 0.000 0.000 0.324 83 F C -1.182 174.230 175.800 -0.648 0.000 1.106 83 F CA -0.330 57.493 58.000 -0.296 0.000 0.970 83 F CB 1.556 40.491 39.000 -0.108 0.000 1.385 83 F HN 0.343 nan 8.300 nan 0.000 0.489 84 W N 2.378 123.734 121.300 0.094 0.000 2.587 84 W HA 0.576 5.236 4.660 0.000 0.000 0.324 84 W C -0.752 175.706 176.519 -0.100 0.000 1.008 84 W CA -0.670 56.645 57.345 -0.049 0.000 1.265 84 W CB 1.684 31.114 29.460 -0.050 0.000 1.328 84 W HN 0.128 nan 8.180 nan 0.000 0.432 85 M N 4.670 124.279 119.600 0.015 0.000 2.211 85 M HA 0.315 4.795 4.480 0.000 0.000 0.356 85 M C -0.665 175.526 176.300 -0.182 0.000 1.216 85 M CA 0.660 55.896 55.300 -0.107 0.000 1.134 85 M CB 0.263 32.783 32.600 -0.134 0.000 1.564 85 M HN 0.328 nan 8.290 nan 0.000 0.463 86 N N 4.175 122.613 118.700 -0.437 0.000 2.346 86 N HA 0.500 5.240 4.740 0.000 0.000 0.289 86 N C -1.819 173.291 175.510 -0.667 0.000 1.027 86 N CA -0.512 52.128 53.050 -0.684 0.000 0.864 86 N CB 2.184 39.879 38.487 -1.321 0.000 1.370 86 N HN 0.455 nan 8.380 nan 0.000 0.481 87 V N 2.030 121.705 119.914 -0.399 0.000 2.407 87 V HA 0.319 4.439 4.120 0.000 0.000 0.291 87 V C 0.042 176.028 176.094 -0.181 0.000 1.018 87 V CA -0.726 61.431 62.300 -0.238 0.000 0.842 87 V CB 1.932 33.680 31.823 -0.124 0.000 0.996 87 V HN 0.524 nan 8.190 nan 0.000 0.426 88 K N 3.672 124.022 120.400 -0.084 0.000 2.265 88 K HA 0.767 5.087 4.320 0.000 0.000 0.267 88 K C -0.294 176.292 176.600 -0.024 0.000 0.994 88 K CA -0.442 55.852 56.287 0.011 0.000 0.860 88 K CB 1.418 34.050 32.500 0.220 0.000 1.099 88 K HN 0.810 nan 8.250 nan 0.000 0.448 89 A N 6.453 129.230 122.820 -0.071 0.000 2.280 89 A HA 0.428 4.748 4.320 0.000 0.000 0.320 89 A C -0.507 177.090 177.584 0.022 0.000 1.366 89 A CA -0.742 51.224 52.037 -0.118 0.000 0.938 89 A CB -0.086 18.693 19.000 -0.367 0.000 1.157 89 A HN 0.776 nan 8.150 nan 0.000 0.536 90 I N 5.159 125.792 120.570 0.105 0.000 2.330 90 I HA 0.302 4.472 4.170 0.000 0.000 0.289 90 I C -2.108 174.134 176.117 0.208 0.000 1.001 90 I CA -2.207 59.172 61.300 0.132 0.000 1.193 90 I CB 1.931 39.973 38.000 0.070 0.000 1.345 90 I HN 0.436 nan 8.210 nan 0.000 0.461 91 P HA 0.120 nan 4.420 nan 0.000 0.275 91 P C -0.431 176.853 177.300 -0.026 0.000 1.227 91 P CA -0.179 62.950 63.100 0.049 0.000 0.781 91 P CB 1.205 32.930 31.700 0.042 0.000 0.906 101 N N 2.091 120.790 118.700 -0.001 0.000 2.609 101 N HA 0.354 5.094 4.740 0.000 0.000 0.234 101 N C -1.241 174.269 175.510 -0.000 0.000 1.001 101 N CA -0.080 52.970 53.050 -0.001 0.000 0.926 101 N CB 1.627 40.114 38.487 -0.001 0.000 1.130 101 N HN 0.633 nan 8.380 nan 0.000 0.510 102 T N -1.707 112.848 114.554 0.000 0.000 2.900 102 T HA 0.548 4.898 4.350 0.000 0.000 0.303 102 T C -0.887 173.815 174.700 0.003 0.000 1.142 102 T CA -0.907 61.194 62.100 0.002 0.000 1.007 102 T CB 1.527 70.396 68.868 0.001 0.000 1.156 102 T HN 0.117 nan 8.240 nan 0.000 0.490 103 L N 1.636 122.862 121.223 0.005 0.000 2.272 103 L HA 0.685 5.025 4.340 0.000 0.000 0.289 103 L C -0.283 176.593 176.870 0.010 0.000 1.032 103 L CA -0.292 54.552 54.840 0.007 0.000 0.810 103 L CB 1.324 43.388 42.059 0.007 0.000 1.205 103 L HN 0.846 nan 8.230 nan 0.000 0.422 104 Q N 3.669 123.477 119.800 0.013 0.000 2.271 104 Q HA 0.617 4.957 4.340 0.000 0.000 0.258 104 Q C -1.446 174.569 176.000 0.025 0.000 0.936 104 Q CA -0.147 55.667 55.803 0.019 0.000 0.909 104 Q CB 1.492 30.240 28.738 0.017 0.000 1.253 104 Q HN 0.762 nan 8.270 nan 0.000 0.440 105 L N 1.935 123.178 121.223 0.034 0.000 2.334 105 L HA 0.883 5.223 4.340 0.000 0.000 0.275 105 L C -0.578 176.322 176.870 0.051 0.000 1.036 105 L CA -1.107 53.754 54.840 0.035 0.000 0.807 105 L CB 1.756 43.833 42.059 0.030 0.000 1.231 105 L HN 0.685 nan 8.230 nan 0.000 0.438 106 A N 3.709 126.555 122.820 0.042 0.000 2.356 106 A HA 0.711 5.031 4.320 0.000 0.000 0.310 106 A C -0.784 176.813 177.584 0.022 0.000 1.075 106 A CA -0.548 51.517 52.037 0.046 0.000 0.746 106 A CB 1.040 20.072 19.000 0.053 0.000 1.221 106 A HN 0.442 nan 8.150 nan 0.000 0.443 107 I N 2.729 123.294 120.570 -0.008 0.000 2.353 107 I HA 0.337 4.507 4.170 0.000 0.000 0.293 107 I C -0.147 175.947 176.117 -0.040 0.000 0.992 107 I CA -0.402 60.877 61.300 -0.035 0.000 1.268 107 I CB 1.039 38.994 38.000 -0.074 0.000 1.387 107 I HN 0.497 nan 8.210 nan 0.000 0.478 108 I N 4.937 125.488 120.570 -0.032 0.000 2.359 108 I HA 0.172 4.342 4.170 0.000 0.000 0.284 108 I C 0.142 176.208 176.117 -0.086 0.000 1.018 108 I CA -0.165 61.102 61.300 -0.056 0.000 1.173 108 I CB 1.153 39.143 38.000 -0.017 0.000 1.326 108 I HN 0.499 nan 8.210 nan 0.000 0.462 109 S N 6.810 122.445 115.700 -0.108 0.000 2.513 109 S HA 0.443 4.913 4.470 0.000 0.000 0.276 109 S C -0.099 174.433 174.600 -0.115 0.000 1.254 109 S CA -0.501 57.641 58.200 -0.095 0.000 1.053 109 S CB 0.939 64.086 63.200 -0.089 0.000 0.958 109 S HN 0.533 nan 8.310 nan 0.000 0.491 110 R N 3.230 123.687 120.500 -0.072 0.000 2.483 110 R HA 0.614 4.954 4.340 0.000 0.000 0.303 110 R C -1.020 175.325 176.300 0.076 0.000 0.987 110 R CA -0.501 55.577 56.100 -0.038 0.000 0.881 110 R CB 0.494 30.747 30.300 -0.079 0.000 1.177 110 R HN 0.804 nan 8.270 nan 0.000 0.451 111 I N -0.297 120.330 120.570 0.096 0.000 2.934 111 I HA 0.544 4.714 4.170 0.000 0.000 0.306 111 I C -0.909 175.172 176.117 -0.060 0.000 1.110 111 I CA -1.428 59.906 61.300 0.055 0.000 1.019 111 I CB 2.368 40.333 38.000 -0.057 0.000 1.227 111 I HN 0.380 nan 8.210 nan 0.000 0.434 112 K N 3.157 123.355 120.400 -0.337 0.000 2.451 112 K HA 0.304 4.624 4.320 0.000 0.000 0.280 112 K C -0.846 175.309 176.600 -0.742 0.000 1.020 112 K CA -0.220 55.547 56.287 -0.866 0.000 1.008 112 K CB 0.697 32.552 32.500 -1.076 0.000 0.917 112 K HN 0.427 nan 8.250 nan 0.000 0.478 113 L N 4.934 125.735 121.223 -0.704 0.000 2.316 113 L HA 0.316 4.656 4.340 0.000 0.000 0.280 113 L C -1.735 174.935 176.870 -0.334 0.000 1.006 113 L CA -0.567 53.993 54.840 -0.467 0.000 0.836 113 L CB 0.408 42.249 42.059 -0.363 0.000 1.221 113 L HN 0.400 nan 8.230 nan 0.000 0.418 114 Y N 4.655 124.884 120.300 -0.118 0.000 2.341 114 Y HA 0.295 4.845 4.550 0.000 0.000 0.340 114 Y C -0.502 175.476 175.900 0.130 0.000 0.997 114 Y CA -0.700 57.403 58.100 0.006 0.000 1.149 114 Y CB 0.733 39.196 38.460 0.004 0.000 1.171 114 Y HN 0.549 nan 8.280 nan 0.000 0.494 115 Y N 4.841 125.321 120.300 0.299 0.000 2.404 115 Y HA 0.367 4.917 4.550 0.000 0.000 0.344 115 Y C 0.068 176.122 175.900 0.256 0.000 0.995 115 Y CA -0.625 57.639 58.100 0.274 0.000 1.201 115 Y CB 0.370 39.017 38.460 0.312 0.000 1.151 115 Y HN 0.578 nan 8.280 nan 0.000 0.517 116 R N 9.181 129.585 120.500 -0.160 0.000 2.288 116 R HA 0.420 4.761 4.340 0.000 0.000 0.326 116 R C -2.805 173.331 176.300 -0.273 0.000 0.959 116 R CA -2.253 53.790 56.100 -0.096 0.000 0.834 116 R CB 0.882 31.202 30.300 0.033 0.000 1.157 116 R HN 0.446 nan 8.270 nan 0.000 0.470 117 P HA 0.091 nan 4.420 nan 0.000 0.272 117 P C -0.741 176.521 177.300 -0.064 0.000 1.230 117 P CA -0.239 62.788 63.100 -0.122 0.000 0.788 117 P CB 0.942 32.654 31.700 0.021 0.000 0.949 118 A N 1.894 124.694 122.820 -0.034 0.000 2.296 118 A HA 0.298 4.618 4.320 0.000 0.000 0.264 118 A C 0.492 178.074 177.584 -0.003 0.000 1.097 118 A CA -0.269 51.761 52.037 -0.012 0.000 0.811 118 A CB -0.285 18.715 19.000 -0.000 0.000 1.072 118 A HN 0.595 nan 8.150 nan 0.000 0.495 119 K N -1.157 119.246 120.400 0.004 0.000 3.117 119 K HA -0.157 4.163 4.320 0.000 0.000 0.269 119 K C -0.632 175.965 176.600 -0.005 0.000 1.098 119 K CA 0.712 57.001 56.287 0.004 0.000 0.785 119 K CB -2.415 30.087 32.500 0.004 0.000 1.242 119 K HN 0.576 nan 8.250 nan 0.000 0.491 120 L N 0.086 121.305 121.223 -0.007 0.000 2.380 120 L HA 0.166 4.506 4.340 0.000 0.000 0.273 120 L C 2.028 178.896 176.870 -0.003 0.000 1.138 120 L CA 0.336 55.153 54.840 -0.038 0.000 0.832 120 L CB 0.988 42.990 42.059 -0.094 0.000 1.124 120 L HN 0.313 nan 8.230 nan 0.000 0.454 121 A N 4.190 126.997 122.820 -0.022 0.000 1.835 121 A HA -0.112 4.208 4.320 0.000 0.000 0.215 121 A C 0.800 178.404 177.584 0.034 0.000 1.199 121 A CA 0.962 53.000 52.037 0.001 0.000 0.615 121 A CB -0.348 18.644 19.000 -0.013 0.000 0.838 121 A HN 0.515 nan 8.150 nan 0.000 0.444 122 L N 1.115 122.367 121.223 0.048 0.000 2.367 122 L HA 0.367 4.708 4.340 0.000 0.000 0.275 122 L C -2.440 174.558 176.870 0.213 0.000 1.129 122 L CA -1.965 52.942 54.840 0.111 0.000 0.839 122 L CB 0.456 42.589 42.059 0.122 0.000 1.133 122 L HN 0.043 nan 8.230 nan 0.000 0.453 123 P HA 0.178 nan 4.420 nan 0.000 0.272 123 P C -2.195 175.101 177.300 -0.008 0.000 1.223 123 P CA -1.000 62.157 63.100 0.096 0.000 0.784 123 P CB 0.139 31.859 31.700 0.033 0.000 0.923 124 P HA -0.210 nan 4.420 nan 0.000 0.215 124 P C 1.039 178.112 177.300 -0.378 0.000 1.157 124 P CA 1.618 64.262 63.100 -0.761 0.000 0.874 124 P CB -0.287 31.084 31.700 -0.550 0.000 0.790 125 D N -0.429 119.866 120.400 -0.174 0.000 2.310 125 D HA -0.181 4.459 4.640 0.000 0.000 0.212 125 D C 1.192 177.466 176.300 -0.043 0.000 0.965 125 D CA 0.951 54.902 54.000 -0.083 0.000 0.879 125 D CB -0.702 40.079 40.800 -0.031 0.000 0.921 125 D HN 0.313 nan 8.370 nan 0.000 0.510 126 Q N -0.333 119.448 119.800 -0.031 0.000 2.246 126 Q HA 0.371 4.711 4.340 0.000 0.000 0.202 126 Q C 1.601 177.622 176.000 0.035 0.000 0.883 126 Q CA 0.124 55.935 55.803 0.012 0.000 0.952 126 Q CB 0.843 29.597 28.738 0.027 0.000 1.078 126 Q HN 0.352 nan 8.270 nan 0.000 0.493 127 A N 0.867 123.698 122.820 0.017 0.000 1.903 127 A HA 0.058 4.378 4.320 0.000 0.000 0.213 127 A C 2.258 179.881 177.584 0.064 0.000 1.185 127 A CA 1.180 53.256 52.037 0.066 0.000 0.628 127 A CB -0.442 18.602 19.000 0.073 0.000 0.830 127 A HN 0.380 nan 8.150 nan 0.000 0.446 128 A N -0.150 122.712 122.820 0.069 0.000 1.917 128 A HA -0.208 4.112 4.320 0.000 0.000 0.219 128 A C 1.925 179.634 177.584 0.209 0.000 1.182 128 A CA 1.847 53.974 52.037 0.151 0.000 0.633 128 A CB -0.473 18.616 19.000 0.149 0.000 0.819 128 A HN 0.445 nan 8.150 nan 0.000 0.448 129 E N -0.039 120.244 120.200 0.138 0.000 2.153 129 E HA -0.138 4.212 4.350 0.000 0.000 0.194 129 E C 1.483 178.157 176.600 0.124 0.000 0.988 129 E CA 0.899 57.384 56.400 0.142 0.000 0.811 129 E CB -0.138 29.610 29.700 0.081 0.000 0.746 129 E HN 0.447 nan 8.360 nan 0.000 0.466 130 K N 0.540 120.985 120.400 0.074 0.000 2.486 130 K HA 0.001 4.321 4.320 0.000 0.000 0.194 130 K C 0.918 177.506 176.600 -0.021 0.000 1.033 130 K CA -0.188 56.117 56.287 0.031 0.000 1.004 130 K CB -0.577 31.934 32.500 0.018 0.000 0.798 130 K HN 0.061 nan 8.250 nan 0.000 0.495 131 L N 2.650 123.846 121.223 -0.045 0.000 2.513 131 L HA -0.020 4.320 4.340 0.000 0.000 0.272 131 L C -0.035 176.667 176.870 -0.280 0.000 1.187 131 L CA 0.642 55.340 54.840 -0.238 0.000 0.895 131 L CB 0.255 42.075 42.059 -0.398 0.000 1.147 131 L HN -0.040 nan 8.230 nan 0.000 0.483 132 R N 4.313 124.596 120.500 -0.363 0.000 2.832 132 R HA 0.559 4.899 4.340 0.000 0.000 0.271 132 R C -1.134 174.873 176.300 -0.488 0.000 0.996 132 R CA -0.596 55.355 56.100 -0.250 0.000 0.977 132 R CB 1.475 31.719 30.300 -0.092 0.000 1.168 132 R HN 0.515 nan 8.270 nan 0.000 0.482 133 F N -0.083 119.838 119.950 -0.049 0.000 2.598 133 F HA 0.585 5.112 4.527 0.000 0.000 0.327 133 F C 0.559 176.344 175.800 -0.025 0.000 1.057 133 F CA -0.840 57.133 58.000 -0.046 0.000 0.957 133 F CB 1.751 40.727 39.000 -0.040 0.000 1.278 133 F HN 0.062 nan 8.300 nan 0.000 0.484 134 R N 1.883 122.494 120.500 0.185 0.000 2.512 134 R HA 0.397 4.737 4.340 0.000 0.000 0.291 134 R C -1.406 174.948 176.300 0.090 0.000 1.097 134 R CA -0.730 55.429 56.100 0.098 0.000 0.940 134 R CB 1.647 31.974 30.300 0.045 0.000 1.198 134 R HN 0.853 nan 8.270 nan 0.000 0.429 135 R N 1.736 122.276 120.500 0.068 0.000 2.428 135 R HA 0.473 4.813 4.340 0.000 0.000 0.294 135 R C -1.297 175.022 176.300 0.032 0.000 1.000 135 R CA -0.140 55.987 56.100 0.046 0.000 0.960 135 R CB 1.220 31.538 30.300 0.030 0.000 1.076 135 R HN 0.715 nan 8.270 nan 0.000 0.475 136 S N 2.563 118.279 115.700 0.026 0.000 2.550 136 S HA 0.515 4.985 4.470 0.000 0.000 0.274 136 S C 0.004 174.614 174.600 0.016 0.000 1.110 136 S CA -0.382 57.830 58.200 0.020 0.000 1.013 136 S CB 1.201 64.413 63.200 0.019 0.000 1.152 136 S HN 1.136 nan 8.310 nan 0.000 0.450 137 A N 3.433 126.261 122.820 0.013 0.000 5.042 137 A HA -0.281 4.039 4.320 0.000 0.000 0.334 137 A C 0.685 178.276 177.584 0.011 0.000 1.811 137 A CA 1.587 53.631 52.037 0.011 0.000 0.704 137 A CB -1.810 17.196 19.000 0.010 0.000 1.410 137 A HN 1.065 nan 8.150 nan 0.000 0.386 138 N N 0.844 119.552 118.700 0.012 0.000 2.541 138 N HA 0.432 5.172 4.740 0.000 0.000 0.297 138 N C -0.621 174.899 175.510 0.016 0.000 1.503 138 N CA 0.905 53.962 53.050 0.013 0.000 0.919 138 N CB 0.705 39.198 38.487 0.011 0.000 1.305 138 N HN 1.238 nan 8.380 nan 0.000 0.501 139 S N -0.597 115.115 115.700 0.020 0.000 2.547 139 S HA 0.604 5.074 4.470 0.000 0.000 0.270 139 S C -1.562 173.059 174.600 0.035 0.000 1.150 139 S CA -0.868 57.348 58.200 0.026 0.000 0.850 139 S CB 2.205 65.420 63.200 0.024 0.000 1.118 139 S HN 0.016 nan 8.310 nan 0.000 0.461 140 L N 1.579 122.832 121.223 0.049 0.000 2.376 140 L HA 0.731 5.072 4.340 0.000 0.000 0.275 140 L C -0.725 176.197 176.870 0.086 0.000 0.987 140 L CA 0.151 55.037 54.840 0.077 0.000 0.828 140 L CB 1.850 43.962 42.059 0.089 0.000 1.249 140 L HN 0.945 nan 8.230 nan 0.000 0.409 141 T N 5.981 120.584 114.554 0.082 0.000 2.749 141 T HA 0.599 4.949 4.350 0.000 0.000 0.287 141 T C -0.409 174.299 174.700 0.012 0.000 0.970 141 T CA -0.233 61.890 62.100 0.039 0.000 0.980 141 T CB 0.570 69.447 68.868 0.014 0.000 0.924 141 T HN 0.301 nan 8.240 nan 0.000 0.456 142 L N 4.607 125.792 121.223 -0.064 0.000 2.292 142 L HA 0.545 4.885 4.340 0.000 0.000 0.284 142 L C -0.020 176.697 176.870 -0.255 0.000 1.065 142 L CA -0.135 54.538 54.840 -0.278 0.000 0.806 142 L CB 0.653 42.548 42.059 -0.274 0.000 1.175 142 L HN 0.558 nan 8.230 nan 0.000 0.431 143 I N 2.723 123.092 120.570 -0.335 0.000 2.389 143 I HA 0.364 4.535 4.170 0.000 0.000 0.288 143 I C -0.409 175.564 176.117 -0.240 0.000 0.999 143 I CA -0.553 60.613 61.300 -0.223 0.000 1.129 143 I CB 1.738 39.641 38.000 -0.161 0.000 1.288 143 I HN 0.525 nan 8.210 nan 0.000 0.444 144 N N 8.728 127.317 118.700 -0.185 0.000 2.518 144 N HA 0.385 5.125 4.740 0.000 0.000 0.254 144 N C -2.063 173.366 175.510 -0.135 0.000 0.979 144 N CA -2.321 50.629 53.050 -0.166 0.000 0.930 144 N CB 1.883 40.270 38.487 -0.165 0.000 1.152 144 N HN 0.247 nan 8.380 nan 0.000 0.505 145 P HA 0.036 nan 4.420 nan 0.000 0.240 145 P C 0.220 177.464 177.300 -0.094 0.000 1.190 145 P CA 0.343 63.388 63.100 -0.092 0.000 0.781 145 P CB -0.053 31.606 31.700 -0.068 0.000 0.931 146 T N -1.850 112.654 114.554 -0.085 0.000 2.813 146 T HA 0.219 4.569 4.350 0.000 0.000 0.297 146 T C -1.664 172.926 174.700 -0.184 0.000 1.036 146 T CA -1.532 60.521 62.100 -0.079 0.000 1.044 146 T CB 0.563 69.459 68.868 0.046 0.000 0.993 146 T HN -0.080 nan 8.240 nan 0.000 0.535 147 P HA 0.137 nan 4.420 nan 0.000 0.249 147 P C -0.723 176.255 177.300 -0.537 0.000 1.229 147 P CA 0.112 62.944 63.100 -0.448 0.000 0.788 147 P CB -0.239 31.148 31.700 -0.521 0.000 1.072 148 Y N -0.998 119.205 120.300 -0.162 0.000 2.387 148 Y HA 0.347 4.897 4.550 0.000 0.000 0.336 148 Y C 0.704 176.452 175.900 -0.253 0.000 1.067 148 Y CA -1.281 56.706 58.100 -0.188 0.000 1.114 148 Y CB 0.369 38.746 38.460 -0.139 0.000 1.208 148 Y HN -0.211 nan 8.280 nan 0.000 0.458 149 Y N 3.178 123.335 120.300 -0.238 0.000 2.650 149 Y HA 0.138 4.688 4.550 0.000 0.000 0.342 149 Y C -0.054 175.750 175.900 -0.161 0.000 1.110 149 Y CA 0.244 58.183 58.100 -0.268 0.000 1.438 149 Y CB -0.012 38.133 38.460 -0.526 0.000 1.181 149 Y HN 0.356 nan 8.280 nan 0.000 0.526 150 L N 4.369 125.618 121.223 0.044 0.000 2.265 150 L HA 0.275 4.615 4.340 0.000 0.000 0.288 150 L C 0.206 177.135 176.870 0.098 0.000 1.058 150 L CA -0.295 54.576 54.840 0.052 0.000 0.809 150 L CB 0.766 42.827 42.059 0.003 0.000 1.179 150 L HN 0.540 nan 8.230 nan 0.000 0.429 151 T N 3.086 117.712 114.554 0.121 0.000 3.151 151 T HA 0.253 4.603 4.350 0.000 0.000 0.332 151 T C 0.197 174.968 174.700 0.119 0.000 1.245 151 T CA -0.376 61.805 62.100 0.134 0.000 1.019 151 T CB 0.315 69.271 68.868 0.147 0.000 1.109 151 T HN 0.160 nan 8.240 nan 0.000 0.621 152 V N 3.421 123.400 119.914 0.108 0.000 2.555 152 V HA 0.527 4.647 4.120 0.000 0.000 0.286 152 V C 0.766 176.943 176.094 0.138 0.000 1.044 152 V CA -0.097 62.283 62.300 0.134 0.000 1.026 152 V CB 1.359 33.234 31.823 0.087 0.000 0.981 152 V HN 0.801 nan 8.190 nan 0.000 0.480 153 T N 2.608 117.259 114.554 0.161 0.000 2.864 153 T HA 0.404 4.754 4.350 0.000 0.000 0.299 153 T C -0.307 174.472 174.700 0.132 0.000 1.166 153 T CA -0.422 61.754 62.100 0.126 0.000 1.007 153 T CB 1.265 70.192 68.868 0.098 0.000 1.219 153 T HN 0.873 nan 8.240 nan 0.000 0.506 154 E N 0.521 120.779 120.200 0.097 0.000 2.297 154 E HA -0.198 4.152 4.350 0.000 0.000 0.228 154 E C -0.785 175.879 176.600 0.106 0.000 1.213 154 E CA 0.057 56.506 56.400 0.082 0.000 0.712 154 E CB -1.027 28.709 29.700 0.061 0.000 1.202 154 E HN 0.348 nan 8.360 nan 0.000 0.376 155 L N 1.756 123.051 121.223 0.120 0.000 2.315 155 L HA 0.195 4.535 4.340 0.000 0.000 0.283 155 L C -0.094 176.815 176.870 0.064 0.000 1.089 155 L CA 0.273 55.191 54.840 0.130 0.000 0.833 155 L CB 0.518 42.662 42.059 0.142 0.000 1.170 155 L HN 0.053 nan 8.230 nan 0.000 0.442 156 N N 4.605 123.327 118.700 0.036 0.000 2.314 156 N HA 0.597 5.337 4.740 0.000 0.000 0.294 156 N C -1.174 174.315 175.510 -0.034 0.000 1.029 156 N CA -0.569 52.483 53.050 0.004 0.000 0.845 156 N CB 2.059 40.549 38.487 0.004 0.000 1.321 156 N HN 0.649 nan 8.380 nan 0.000 0.481 157 A N 1.625 124.425 122.820 -0.033 0.000 2.322 157 A HA 0.684 5.004 4.320 0.000 0.000 0.327 157 A C 1.006 178.572 177.584 -0.031 0.000 1.394 157 A CA 0.191 52.199 52.037 -0.049 0.000 0.921 157 A CB -0.124 18.850 19.000 -0.043 0.000 1.153 157 A HN 0.912 nan 8.150 nan 0.000 0.523 158 G N 2.191 110.972 108.800 -0.033 0.000 2.543 158 G HA2 -0.320 3.640 3.960 0.000 0.000 0.286 158 G HA3 -0.320 3.640 3.960 0.000 0.000 0.286 158 G C 1.214 176.104 174.900 -0.015 0.000 1.153 158 G CA 1.308 46.395 45.100 -0.022 0.000 0.968 158 G HN 1.922 nan 8.290 nan 0.000 0.544 159 T N -0.931 113.618 114.554 -0.010 0.000 3.060 159 T HA 0.377 4.727 4.350 0.000 0.000 0.249 159 T C 1.062 175.761 174.700 -0.002 0.000 1.079 159 T CA 0.675 62.772 62.100 -0.005 0.000 1.013 159 T CB 0.171 69.037 68.868 -0.004 0.000 0.975 159 T HN 0.502 nan 8.240 nan 0.000 0.518 160 R N 2.155 122.654 120.500 -0.003 0.000 2.248 160 R HA 0.367 4.707 4.340 0.000 0.000 0.328 160 R C -0.717 175.587 176.300 0.006 0.000 1.067 160 R CA -0.298 55.803 56.100 0.002 0.000 0.924 160 R CB 0.941 31.241 30.300 0.001 0.000 1.013 160 R HN 0.197 nan 8.270 nan 0.000 0.454 161 V N 6.680 126.601 119.914 0.012 0.000 2.405 161 V HA 0.127 4.247 4.120 0.000 0.000 0.264 161 V C 1.173 177.282 176.094 0.024 0.000 1.048 161 V CA -0.076 62.235 62.300 0.020 0.000 0.966 161 V CB 0.323 32.158 31.823 0.021 0.000 1.015 161 V HN 0.501 nan 8.190 nan 0.000 0.477 162 L N 3.016 124.257 121.223 0.030 0.000 2.567 162 L HA 0.494 4.834 4.340 0.000 0.000 0.238 162 L C 0.887 177.783 176.870 0.043 0.000 1.168 162 L CA -0.792 54.069 54.840 0.035 0.000 0.817 162 L CB 0.441 42.523 42.059 0.039 0.000 1.409 162 L HN 0.490 nan 8.230 nan 0.000 0.502 163 E N 0.533 120.760 120.200 0.045 0.000 2.392 163 E HA 0.082 4.433 4.350 0.000 0.000 0.259 163 E C -0.724 175.914 176.600 0.063 0.000 1.108 163 E CA -0.465 55.965 56.400 0.049 0.000 0.916 163 E CB 0.664 30.390 29.700 0.045 0.000 0.989 163 E HN 0.381 nan 8.360 nan 0.000 0.432 164 N N -0.009 118.730 118.700 0.065 0.000 2.424 164 N HA 0.382 5.122 4.740 0.000 0.000 0.257 164 N C -0.831 174.726 175.510 0.079 0.000 1.250 164 N CA -0.062 53.035 53.050 0.078 0.000 0.946 164 N CB 1.197 39.730 38.487 0.077 0.000 1.175 164 N HN 0.449 nan 8.380 nan 0.000 0.477 165 A N 0.380 123.251 122.820 0.086 0.000 2.520 165 A HA 0.513 4.834 4.320 0.000 0.000 0.298 165 A C -1.500 176.139 177.584 0.093 0.000 1.051 165 A CA -0.589 51.497 52.037 0.080 0.000 0.690 165 A CB 1.081 20.118 19.000 0.062 0.000 1.281 165 A HN 0.468 nan 8.150 nan 0.000 0.402 166 L N 3.222 124.512 121.223 0.112 0.000 2.313 166 L HA 0.566 4.906 4.340 0.000 0.000 0.273 166 L C -0.928 176.025 176.870 0.138 0.000 1.028 166 L CA -0.266 54.667 54.840 0.154 0.000 0.871 166 L CB 0.900 43.081 42.059 0.203 0.000 1.242 166 L HN 0.407 nan 8.230 nan 0.000 0.434 167 V N 7.607 127.566 119.914 0.075 0.000 2.432 167 V HA 0.424 4.544 4.120 0.000 0.000 0.271 167 V C -1.792 174.273 176.094 -0.048 0.000 1.046 167 V CA -1.189 61.108 62.300 -0.004 0.000 0.945 167 V CB 0.701 32.474 31.823 -0.084 0.000 0.992 167 V HN 0.648 nan 8.190 nan 0.000 0.471 168 P HA 0.345 nan 4.420 nan 0.000 0.276 168 P C -2.879 174.129 177.300 -0.486 0.000 1.252 168 P CA -2.419 60.416 63.100 -0.443 0.000 0.802 168 P CB 0.191 31.753 31.700 -0.230 0.000 1.035 169 P HA 0.140 nan 4.420 nan 0.000 0.267 169 P C 0.115 177.251 177.300 -0.274 0.000 1.209 169 P CA 0.512 63.350 63.100 -0.437 0.000 0.763 169 P CB -0.251 31.175 31.700 -0.458 0.000 0.816 170 M N 0.866 120.345 119.600 -0.203 0.000 2.212 170 M HA -0.198 4.282 4.480 0.000 0.000 0.193 170 M C 0.502 176.724 176.300 -0.130 0.000 0.493 170 M CA 1.108 56.321 55.300 -0.145 0.000 0.427 170 M CB -2.038 30.487 32.600 -0.125 0.000 1.120 170 M HN 0.640 nan 8.290 nan 0.000 0.929 171 G N -0.362 108.355 108.800 -0.138 0.000 2.706 171 G HA2 0.831 4.791 3.960 0.000 0.000 0.307 171 G HA3 0.831 4.791 3.960 0.000 0.000 0.307 171 G C -1.561 173.277 174.900 -0.104 0.000 1.307 171 G CA -0.752 44.282 45.100 -0.110 0.000 0.790 171 G HN 0.317 nan 8.290 nan 0.000 0.503 172 E N -1.078 119.076 120.200 -0.077 0.000 2.408 172 E HA 0.684 5.034 4.350 0.000 0.000 0.275 172 E C -1.384 175.191 176.600 -0.042 0.000 0.935 172 E CA -0.746 55.612 56.400 -0.070 0.000 0.775 172 E CB 2.471 32.137 29.700 -0.056 0.000 1.277 172 E HN 0.321 nan 8.360 nan 0.000 0.455 173 S N 0.179 115.855 115.700 -0.040 0.000 2.546 173 S HA 0.600 5.070 4.470 0.000 0.000 0.274 173 S C -1.142 173.458 174.600 -0.000 0.000 1.121 173 S CA -0.660 57.536 58.200 -0.007 0.000 0.887 173 S CB 2.097 65.301 63.200 0.007 0.000 1.094 173 S HN 0.430 nan 8.310 nan 0.000 0.474 174 T N 1.821 116.385 114.554 0.017 0.000 2.863 174 T HA 0.767 5.117 4.350 0.000 0.000 0.285 174 T C -0.485 174.236 174.700 0.036 0.000 1.009 174 T CA -0.699 61.417 62.100 0.026 0.000 0.989 174 T CB 1.447 70.327 68.868 0.021 0.000 1.004 174 T HN 0.646 nan 8.240 nan 0.000 0.455 175 V N -0.544 119.396 119.914 0.044 0.000 3.130 175 V HA 0.709 4.829 4.120 0.000 0.000 0.310 175 V C -0.245 175.872 176.094 0.038 0.000 1.158 175 V CA -1.383 60.943 62.300 0.044 0.000 1.029 175 V CB 1.768 33.624 31.823 0.056 0.000 1.057 175 V HN 0.597 nan 8.190 nan 0.000 0.436 176 K N 0.981 121.401 120.400 0.033 0.000 2.494 176 K HA 0.338 4.658 4.320 0.000 0.000 0.273 176 K C -0.951 175.665 176.600 0.026 0.000 0.970 176 K CA 0.226 56.528 56.287 0.026 0.000 0.963 176 K CB 0.611 33.125 32.500 0.023 0.000 0.913 176 K HN 0.778 nan 8.250 nan 0.000 0.502 177 L N 5.105 126.340 121.223 0.020 0.000 2.680 177 L HA 0.316 4.656 4.340 0.000 0.000 0.260 177 L C -2.632 174.245 176.870 0.011 0.000 0.975 177 L CA -1.490 53.360 54.840 0.016 0.000 0.920 177 L CB 1.826 43.896 42.059 0.018 0.000 1.234 177 L HN 0.357 nan 8.230 nan 0.000 0.429 178 P HA 0.290 nan 4.420 nan 0.000 0.269 178 P C 0.313 177.615 177.300 0.004 0.000 1.209 178 P CA 0.021 63.125 63.100 0.007 0.000 0.776 178 P CB 0.888 32.592 31.700 0.006 0.000 0.876 179 S N 1.314 117.016 115.700 0.004 0.000 2.402 179 S HA -0.164 4.306 4.470 0.000 0.000 0.229 179 S C 1.304 175.905 174.600 0.001 0.000 1.021 179 S CA 1.672 59.874 58.200 0.003 0.000 0.974 179 S CB -0.873 62.330 63.200 0.003 0.000 0.800 179 S HN 0.721 nan 8.310 nan 0.000 0.484 180 D N 2.328 122.729 120.400 0.001 0.000 2.218 180 D HA 0.075 4.715 4.640 0.000 0.000 0.204 180 D C 0.791 177.090 176.300 -0.002 0.000 0.976 180 D CA 0.754 54.754 54.000 -0.000 0.000 0.853 180 D CB -0.287 40.514 40.800 0.001 0.000 0.939 180 D HN 0.373 nan 8.370 nan 0.000 0.481 181 A N 0.451 123.269 122.820 -0.003 0.000 2.531 181 A HA 0.480 4.800 4.320 0.000 0.000 0.236 181 A C 1.036 178.613 177.584 -0.011 0.000 1.062 181 A CA 0.066 52.099 52.037 -0.007 0.000 0.760 181 A CB 0.015 19.011 19.000 -0.008 0.000 0.995 181 A HN 0.349 nan 8.150 nan 0.000 0.501 182 G N -0.123 108.668 108.800 -0.014 0.000 2.616 182 G HA2 0.378 4.339 3.960 0.000 0.000 0.268 182 G HA3 0.378 4.339 3.960 0.000 0.000 0.268 182 G C 1.146 176.032 174.900 -0.024 0.000 1.213 182 G CA 0.329 45.419 45.100 -0.017 0.000 0.926 182 G HN 1.433 nan 8.290 nan 0.000 0.523 183 S N -1.084 114.602 115.700 -0.023 0.000 2.470 183 S HA -0.072 4.398 4.470 0.000 0.000 0.225 183 S C 0.936 175.510 174.600 -0.043 0.000 1.006 183 S CA 0.391 58.575 58.200 -0.028 0.000 0.934 183 S CB -0.532 62.658 63.200 -0.017 0.000 0.778 183 S HN 0.800 nan 8.310 nan 0.000 0.517 184 N N 1.256 119.931 118.700 -0.041 0.000 2.497 184 N HA 0.384 5.124 4.740 0.000 0.000 0.271 184 N C -0.800 174.661 175.510 -0.082 0.000 1.142 184 N CA -0.443 52.577 53.050 -0.051 0.000 0.965 184 N CB 0.300 38.767 38.487 -0.034 0.000 1.077 184 N HN 0.320 nan 8.380 nan 0.000 0.462 185 I N 1.576 122.072 120.570 -0.123 0.000 2.406 185 I HA 0.325 4.495 4.170 0.000 0.000 0.290 185 I C 0.035 176.079 176.117 -0.121 0.000 0.999 185 I CA -0.811 60.364 61.300 -0.209 0.000 1.124 185 I CB 1.716 39.421 38.000 -0.492 0.000 1.289 185 I HN 0.743 nan 8.210 nan 0.000 0.441 186 T N 2.785 117.306 114.554 -0.055 0.000 2.924 186 T HA 0.798 5.148 4.350 0.000 0.000 0.291 186 T C -0.833 173.959 174.700 0.153 0.000 1.045 186 T CA -0.679 61.430 62.100 0.014 0.000 1.015 186 T CB 2.078 70.930 68.868 -0.026 0.000 1.103 186 T HN 0.597 nan 8.240 nan 0.000 0.496 187 Y N -1.428 118.884 120.300 0.020 0.000 2.677 187 Y HA 0.794 5.345 4.550 0.000 0.000 0.334 187 Y C -1.172 174.771 175.900 0.071 0.000 1.196 187 Y CA -1.531 56.613 58.100 0.073 0.000 1.059 187 Y CB 1.199 39.767 38.460 0.178 0.000 1.315 187 Y HN 0.853 nan 8.280 nan 0.000 0.455 188 R N 0.241 120.845 120.500 0.174 0.000 2.905 188 R HA 0.848 5.188 4.340 0.000 0.000 0.260 188 R C -1.206 175.229 176.300 0.223 0.000 1.086 188 R CA -0.800 55.354 56.100 0.090 0.000 0.978 188 R CB 2.246 32.571 30.300 0.042 0.000 1.215 188 R HN 0.951 nan 8.270 nan 0.000 0.480 189 T N -2.163 112.482 114.554 0.151 0.000 2.896 189 T HA 0.528 4.878 4.350 0.000 0.000 0.297 189 T C -0.389 174.366 174.700 0.093 0.000 1.108 189 T CA -0.855 61.332 62.100 0.145 0.000 1.004 189 T CB 1.205 70.167 68.868 0.157 0.000 1.159 189 T HN 0.232 nan 8.240 nan 0.000 0.499 190 I N 3.784 124.406 120.570 0.087 0.000 2.325 190 I HA 0.307 4.478 4.170 0.000 0.000 0.291 190 I C 0.559 176.707 176.117 0.052 0.000 1.019 190 I CA -0.591 60.749 61.300 0.067 0.000 1.302 190 I CB 0.552 38.593 38.000 0.068 0.000 1.401 190 I HN 0.868 nan 8.210 nan 0.000 0.485 191 N N 4.576 123.297 118.700 0.035 0.000 2.431 191 N HA 0.094 4.834 4.740 0.000 0.000 0.289 191 N C 0.350 175.812 175.510 -0.080 0.000 1.277 191 N CA -0.349 52.696 53.050 -0.008 0.000 0.972 191 N CB 0.387 38.892 38.487 0.030 0.000 1.143 191 N HN 0.316 nan 8.380 nan 0.000 0.578 192 D N -1.730 118.515 120.400 -0.258 0.000 2.218 192 D HA -0.127 4.513 4.640 0.000 0.000 0.204 192 D C 0.347 176.319 176.300 -0.547 0.000 0.976 192 D CA 1.496 55.208 54.000 -0.480 0.000 0.853 192 D CB -0.331 39.984 40.800 -0.807 0.000 0.939 192 D HN 0.565 nan 8.370 nan 0.000 0.481 193 Y N -1.134 119.162 120.300 -0.007 0.000 2.524 193 Y HA 0.403 4.953 4.550 0.000 0.000 0.266 193 Y C 1.856 177.751 175.900 -0.008 0.000 1.180 193 Y CA -0.018 58.074 58.100 -0.013 0.000 1.244 193 Y CB 0.490 38.940 38.460 -0.017 0.000 1.125 193 Y HN -0.007 nan 8.280 nan 0.000 0.524 194 G N -0.039 108.800 108.800 0.065 0.000 2.176 194 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 194 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 194 G C 0.402 175.338 174.900 0.059 0.000 0.979 194 G CA -0.069 45.060 45.100 0.048 0.000 0.641 194 G HN 0.653 nan 8.290 nan 0.000 0.530 195 A N 0.070 122.940 122.820 0.083 0.000 2.293 195 A HA 0.801 5.121 4.320 0.000 0.000 0.302 195 A C 0.515 178.134 177.584 0.058 0.000 1.119 195 A CA -0.466 51.611 52.037 0.067 0.000 0.823 195 A CB 0.623 19.667 19.000 0.073 0.000 1.097 195 A HN 0.780 nan 8.150 nan 0.000 0.491 196 L N 1.903 123.153 121.223 0.045 0.000 2.367 196 L HA 0.265 4.605 4.340 0.000 0.000 0.275 196 L C 1.287 178.177 176.870 0.033 0.000 1.129 196 L CA -0.398 54.466 54.840 0.041 0.000 0.839 196 L CB 0.896 42.975 42.059 0.033 0.000 1.133 196 L HN 0.959 nan 8.230 nan 0.000 0.453 197 T N 1.083 115.657 114.554 0.034 0.000 2.788 197 T HA 0.356 4.706 4.350 0.000 0.000 0.287 197 T C -2.342 172.352 174.700 -0.009 0.000 1.007 197 T CA -1.587 60.524 62.100 0.017 0.000 1.005 197 T CB 0.790 69.672 68.868 0.023 0.000 1.012 197 T HN 0.267 nan 8.240 nan 0.000 0.530 198 P HA 0.201 nan 4.420 nan 0.000 0.271 198 P C -0.297 176.946 177.300 -0.095 0.000 1.233 198 P CA -0.559 62.513 63.100 -0.047 0.000 0.789 198 P CB 0.348 32.022 31.700 -0.043 0.000 0.951 199 K N 1.830 122.171 120.400 -0.098 0.000 2.448 199 K HA 0.197 4.517 4.320 0.000 0.000 0.278 199 K C -0.304 176.167 176.600 -0.216 0.000 1.009 199 K CA 0.438 56.636 56.287 -0.149 0.000 0.995 199 K CB -0.021 32.424 32.500 -0.093 0.000 0.917 199 K HN 0.397 nan 8.250 nan 0.000 0.481 200 M N 1.873 121.237 119.600 -0.394 0.000 2.619 200 M HA 0.255 4.735 4.480 0.000 0.000 0.297 200 M C -0.661 175.461 176.300 -0.297 0.000 1.229 200 M CA -0.991 54.063 55.300 -0.410 0.000 0.860 200 M CB 2.212 34.418 32.600 -0.657 0.000 1.741 200 M HN 0.412 nan 8.290 nan 0.000 0.462 201 T N 1.296 115.802 114.554 -0.080 0.000 2.806 201 T HA 0.422 4.772 4.350 0.000 0.000 0.290 201 T C 0.445 175.267 174.700 0.204 0.000 0.966 201 T CA -0.519 61.600 62.100 0.031 0.000 1.060 201 T CB 0.995 69.877 68.868 0.024 0.000 0.927 201 T HN 0.804 nan 8.240 nan 0.000 0.485 202 G N 2.308 111.208 108.800 0.166 0.000 2.372 202 G HA2 0.436 4.396 3.960 0.000 0.000 0.286 202 G HA3 0.436 4.396 3.960 0.000 0.000 0.286 202 G C -0.196 174.811 174.900 0.178 0.000 1.153 202 G CA -0.372 44.828 45.100 0.167 0.000 0.985 202 G HN 0.655 nan 8.290 nan 0.000 0.429 203 V N 5.072 125.179 119.914 0.322 0.000 2.432 203 V HA 0.289 4.410 4.120 0.000 0.000 0.275 203 V C 0.652 176.884 176.094 0.229 0.000 1.043 203 V CA -0.470 61.953 62.300 0.205 0.000 0.925 203 V CB 1.340 33.258 31.823 0.158 0.000 0.985 203 V HN 0.700 nan 8.190 nan 0.000 0.466 204 M N 3.708 123.395 119.600 0.146 0.000 2.288 204 M HA 0.604 5.085 4.480 0.000 0.000 0.334 204 M C -0.154 176.194 176.300 0.080 0.000 1.150 204 M CA 0.191 55.567 55.300 0.127 0.000 1.118 204 M CB 1.582 34.234 32.600 0.087 0.000 1.501 204 M HN 0.937 nan 8.290 nan 0.000 0.462 205 E N 0.000 120.237 120.200 0.062 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.420 56.400 0.034 0.000 0.976 205 E CB 0.000 29.717 29.700 0.028 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440