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 2g6y_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPAMEIECRI TGTLNGVEFE LVGGGEGTPE QGRMTNKMKS TKGALTFSPY DATA SEQUENCE LLSHVMXXXF YHFGTYPSGY ENPFLHAINN GGYTNTRIEK YEDGGVLHVS DATA SEQUENCE FSYRYEAGRV IGDFKVMGTG FPEDSVIFTD KIIRSNATVE HLHPMGDNDL DATA SEQUENCE DGSFTRTFSL RDGGYYSSVV DSHMHFKSAI HPSILQNGGP MFAFRRVEED DATA SEQUENCE HSNTELGIVE YQHAFKTP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.903 176.870 0.055 0.000 1.165 1 L CA 0.000 54.871 54.840 0.052 0.000 0.813 1 L CB 0.000 42.094 42.059 0.058 0.000 0.961 2 P HA 0.517 nan 4.420 nan 0.000 0.272 2 P C -0.598 176.738 177.300 0.060 0.000 1.223 2 P CA -0.522 62.606 63.100 0.046 0.000 0.784 2 P CB 0.683 32.405 31.700 0.036 0.000 0.923 3 A N 2.607 125.458 122.820 0.051 0.000 2.520 3 A HA 0.183 4.517 4.320 0.023 0.000 0.235 3 A C 0.478 178.107 177.584 0.074 0.000 1.065 3 A CA -0.257 51.816 52.037 0.062 0.000 0.764 3 A CB -0.255 18.752 19.000 0.012 0.000 1.002 3 A HN 0.752 nan 8.150 nan 0.000 0.502 4 M N 1.842 121.527 119.600 0.142 0.000 2.211 4 M HA 0.199 4.693 4.480 0.023 0.000 0.356 4 M C -0.134 176.208 176.300 0.069 0.000 1.216 4 M CA -0.227 55.167 55.300 0.157 0.000 1.134 4 M CB 0.474 33.260 32.600 0.310 0.000 1.564 4 M HN 0.690 nan 8.290 nan 0.000 0.463 5 E N 4.812 125.034 120.200 0.037 0.000 2.366 5 E HA 0.347 4.711 4.350 0.023 0.000 0.266 5 E C -0.918 175.657 176.600 -0.043 0.000 1.051 5 E CA 0.061 56.446 56.400 -0.024 0.000 0.884 5 E CB 1.100 30.791 29.700 -0.014 0.000 1.006 5 E HN 0.641 nan 8.360 nan 0.000 0.417 6 I N 1.789 122.272 120.570 -0.144 0.000 2.509 6 I HA 0.242 4.426 4.170 0.023 0.000 0.293 6 I C 0.086 176.108 176.117 -0.159 0.000 1.020 6 I CA -0.492 60.666 61.300 -0.237 0.000 1.088 6 I CB 1.639 39.318 38.000 -0.534 0.000 1.267 6 I HN 0.240 nan 8.210 nan 0.000 0.430 7 E N 4.440 124.587 120.200 -0.088 0.000 2.266 7 E HA 0.609 4.973 4.350 0.023 0.000 0.268 7 E C -1.657 174.944 176.600 0.000 0.000 0.879 7 E CA -0.705 55.668 56.400 -0.045 0.000 0.762 7 E CB 2.978 32.658 29.700 -0.033 0.000 1.199 7 E HN 0.526 nan 8.360 nan 0.000 0.422 8 C N 2.579 121.861 119.300 -0.029 0.000 2.891 8 C HA 0.575 5.049 4.460 0.023 0.000 0.342 8 C C -1.407 173.496 174.990 -0.144 0.000 1.126 8 C CA -0.507 58.465 59.018 -0.076 0.000 1.322 8 C CB 1.047 28.837 27.740 0.084 0.000 1.763 8 C HN 0.931 nan 8.230 nan 0.000 0.491 9 R N 5.056 125.394 120.500 -0.271 0.000 2.561 9 R HA 0.820 5.174 4.340 0.023 0.000 0.297 9 R C -1.699 174.462 176.300 -0.232 0.000 0.969 9 R CA -0.543 55.441 56.100 -0.193 0.000 0.879 9 R CB 1.110 31.312 30.300 -0.162 0.000 1.178 9 R HN 0.794 nan 8.270 nan 0.000 0.445 10 I N 3.788 124.304 120.570 -0.090 0.000 2.418 10 I HA 0.317 4.501 4.170 0.023 0.000 0.287 10 I C -0.350 175.727 176.117 -0.067 0.000 1.008 10 I CA -0.647 60.644 61.300 -0.015 0.000 1.104 10 I CB 2.270 40.362 38.000 0.154 0.000 1.264 10 I HN 0.715 nan 8.210 nan 0.000 0.438 11 T N 1.843 116.296 114.554 -0.167 0.000 2.876 11 T HA 0.941 5.305 4.350 0.023 0.000 0.289 11 T C -0.296 174.103 174.700 -0.502 0.000 1.014 11 T CA -0.749 61.166 62.100 -0.310 0.000 0.986 11 T CB 2.311 71.052 68.868 -0.212 0.000 1.021 11 T HN 0.897 nan 8.240 nan 0.000 0.458 12 G N 0.885 109.151 108.800 -0.891 0.000 2.428 12 G HA2 0.653 4.627 3.960 0.023 0.000 0.304 12 G HA3 0.653 4.627 3.960 0.023 0.000 0.304 12 G C -1.009 173.444 174.900 -0.744 0.000 1.303 12 G CA -0.267 44.328 45.100 -0.842 0.000 0.825 12 G HN 1.402 nan 8.290 nan 0.000 0.484 13 T N -2.159 112.258 114.554 -0.227 0.000 2.912 13 T HA 0.702 5.066 4.350 0.023 0.000 0.299 13 T C -1.250 173.617 174.700 0.279 0.000 1.052 13 T CA -0.569 61.584 62.100 0.090 0.000 0.996 13 T CB 1.990 70.879 68.868 0.036 0.000 1.070 13 T HN 0.992 nan 8.240 nan 0.000 0.465 14 L N 3.024 124.418 121.223 0.285 0.000 2.372 14 L HA 0.542 4.896 4.340 0.023 0.000 0.274 14 L C -0.395 176.552 176.870 0.129 0.000 0.988 14 L CA -0.350 54.525 54.840 0.058 0.000 0.833 14 L CB 0.973 42.765 42.059 -0.446 0.000 1.236 14 L HN 0.841 nan 8.230 nan 0.000 0.410 15 N N 4.140 122.937 118.700 0.163 0.000 2.708 15 N HA -0.230 4.524 4.740 0.023 0.000 0.251 15 N C 0.906 176.485 175.510 0.114 0.000 1.017 15 N CA 1.456 54.606 53.050 0.168 0.000 0.742 15 N CB -0.989 37.630 38.487 0.220 0.000 0.943 15 N HN 1.126 nan 8.380 nan 0.000 0.539 16 G N -3.431 105.431 108.800 0.104 0.000 2.241 16 G HA2 -0.318 3.656 3.960 0.023 0.000 0.244 16 G HA3 -0.318 3.656 3.960 0.023 0.000 0.244 16 G C 0.017 174.971 174.900 0.090 0.000 0.998 16 G CA 0.141 45.286 45.100 0.077 0.000 0.621 16 G HN 0.522 nan 8.290 nan 0.000 0.519 17 V N 2.099 122.094 119.914 0.137 0.000 2.408 17 V HA 0.387 4.521 4.120 0.023 0.000 0.267 17 V C 0.693 176.929 176.094 0.238 0.000 1.047 17 V CA -0.353 62.047 62.300 0.167 0.000 0.937 17 V CB 1.302 33.240 31.823 0.191 0.000 0.999 17 V HN 0.415 nan 8.190 nan 0.000 0.472 18 E N 4.619 124.913 120.200 0.156 0.000 2.373 18 E HA 0.477 4.841 4.350 0.023 0.000 0.267 18 E C -0.708 176.034 176.600 0.236 0.000 1.032 18 E CA -0.017 56.449 56.400 0.109 0.000 0.889 18 E CB 0.862 30.575 29.700 0.021 0.000 0.984 18 E HN 0.631 nan 8.360 nan 0.000 0.425 19 F N -0.251 119.749 119.950 0.082 0.000 2.626 19 F HA 0.663 5.204 4.527 0.024 0.000 0.311 19 F C -0.848 174.978 175.800 0.045 0.000 1.088 19 F CA -1.075 56.972 58.000 0.079 0.000 0.949 19 F CB 1.641 40.737 39.000 0.160 0.000 1.322 19 F HN 0.335 nan 8.300 nan 0.000 0.461 20 E N 2.215 122.509 120.200 0.157 0.000 2.335 20 E HA 0.666 5.030 4.350 0.023 0.000 0.280 20 E C -2.388 174.275 176.600 0.106 0.000 0.918 20 E CA -0.716 55.708 56.400 0.041 0.000 0.765 20 E CB 2.439 32.121 29.700 -0.030 0.000 1.218 20 E HN 0.797 nan 8.360 nan 0.000 0.425 21 L N 3.016 124.292 121.223 0.089 0.000 2.388 21 L HA 0.711 5.065 4.340 0.023 0.000 0.264 21 L C -0.987 175.892 176.870 0.016 0.000 0.998 21 L CA -0.925 53.952 54.840 0.062 0.000 0.817 21 L CB 2.141 44.253 42.059 0.088 0.000 1.338 21 L HN 0.467 nan 8.230 nan 0.000 0.414 22 V N -1.404 118.511 119.914 0.001 0.000 2.971 22 V HA 1.115 5.249 4.120 0.023 0.000 0.309 22 V C -0.249 175.838 176.094 -0.012 0.000 1.130 22 V CA 0.098 62.386 62.300 -0.019 0.000 0.964 22 V CB 1.251 33.057 31.823 -0.029 0.000 1.029 22 V HN 0.999 nan 8.190 nan 0.000 0.427 23 G N 0.657 109.447 108.800 -0.017 0.000 2.392 23 G HA2 0.869 4.843 3.960 0.023 0.000 0.260 23 G HA3 0.869 4.843 3.960 0.023 0.000 0.260 23 G C -0.255 174.631 174.900 -0.024 0.000 1.226 23 G CA 0.264 45.355 45.100 -0.014 0.000 0.913 23 G HN 2.229 nan 8.290 nan 0.000 0.483 24 G N -2.583 106.200 108.800 -0.029 0.000 2.325 24 G HA2 0.823 4.797 3.960 0.023 0.000 0.295 24 G HA3 0.823 4.797 3.960 0.023 0.000 0.295 24 G C -0.087 174.762 174.900 -0.086 0.000 1.274 24 G CA 1.173 46.234 45.100 -0.065 0.000 0.857 24 G HN 2.334 nan 8.290 nan 0.000 0.499 25 G N -1.087 107.631 108.800 -0.136 0.000 2.485 25 G HA2 0.731 4.705 3.960 0.023 0.000 0.182 25 G HA3 0.731 4.705 3.960 0.023 0.000 0.182 25 G C -1.139 173.642 174.900 -0.198 0.000 1.172 25 G CA 0.883 45.890 45.100 -0.155 0.000 0.996 25 G HN 1.552 nan 8.290 nan 0.000 0.496 26 E N -1.657 118.387 120.200 -0.259 0.000 2.439 26 E HA 0.621 4.985 4.350 0.023 0.000 0.279 26 E C -0.659 175.667 176.600 -0.458 0.000 1.077 26 E CA -0.783 55.443 56.400 -0.291 0.000 0.849 26 E CB 1.560 31.170 29.700 -0.150 0.000 1.408 26 E HN 1.548 nan 8.360 nan 0.000 0.457 27 G N -0.268 108.235 108.800 -0.494 0.000 2.704 27 G HA2 0.561 4.535 3.960 0.023 0.000 0.293 27 G HA3 0.561 4.535 3.960 0.023 0.000 0.293 27 G C -1.466 173.425 174.900 -0.016 0.000 1.421 27 G CA -0.616 44.093 45.100 -0.652 0.000 0.870 27 G HN 0.322 nan 8.290 nan 0.000 0.492 28 T N 2.952 117.588 114.554 0.136 0.000 2.963 28 T HA 0.396 4.760 4.350 0.023 0.000 0.328 28 T C -1.824 173.061 174.700 0.309 0.000 1.048 28 T CA -0.941 61.292 62.100 0.222 0.000 1.033 28 T CB 2.263 71.204 68.868 0.122 0.000 1.010 28 T HN 0.195 nan 8.240 nan 0.000 0.469 29 P HA -0.126 nan 4.420 nan 0.000 0.216 29 P C 1.467 178.895 177.300 0.214 0.000 1.150 29 P CA 0.707 63.969 63.100 0.270 0.000 0.843 29 P CB 0.359 32.136 31.700 0.128 0.000 0.787 30 E N -0.308 119.998 120.200 0.177 0.000 2.268 30 E HA -0.216 4.148 4.350 0.023 0.000 0.195 30 E C 1.807 178.521 176.600 0.189 0.000 0.995 30 E CA 0.842 57.339 56.400 0.161 0.000 0.836 30 E CB -0.031 29.742 29.700 0.122 0.000 0.763 30 E HN 0.317 nan 8.360 nan 0.000 0.491 31 Q N -0.888 119.034 119.800 0.204 0.000 2.408 31 Q HA 0.041 4.395 4.340 0.023 0.000 0.205 31 Q C 0.788 176.979 176.000 0.318 0.000 0.919 31 Q CA 0.643 56.591 55.803 0.243 0.000 0.932 31 Q CB 0.374 29.234 28.738 0.204 0.000 1.058 31 Q HN 0.364 nan 8.270 nan 0.000 0.517 32 G N 1.755 110.708 108.800 0.255 0.000 2.198 32 G HA2 -0.325 3.649 3.960 0.023 0.000 0.260 32 G HA3 -0.325 3.649 3.960 0.023 0.000 0.260 32 G C -0.155 174.788 174.900 0.072 0.000 1.025 32 G CA 0.668 45.856 45.100 0.147 0.000 0.769 32 G HN 0.341 nan 8.290 nan 0.000 0.507 33 R N -0.573 119.967 120.500 0.067 0.000 2.670 33 R HA 0.796 5.150 4.340 0.023 0.000 0.289 33 R C -0.007 176.166 176.300 -0.212 0.000 0.965 33 R CA -0.840 55.149 56.100 -0.184 0.000 0.899 33 R CB 0.852 31.061 30.300 -0.152 0.000 1.173 33 R HN 0.569 nan 8.270 nan 0.000 0.456 34 M N 0.266 119.667 119.600 -0.332 0.000 2.569 34 M HA 0.510 5.004 4.480 0.023 0.000 0.279 34 M C -1.133 174.983 176.300 -0.306 0.000 1.253 34 M CA -0.603 54.449 55.300 -0.413 0.000 0.867 34 M CB 2.078 34.322 32.600 -0.593 0.000 1.727 34 M HN 0.515 nan 8.290 nan 0.000 0.467 35 T N -0.849 113.535 114.554 -0.284 0.000 2.908 35 T HA 0.844 5.208 4.350 0.023 0.000 0.290 35 T C -1.080 173.533 174.700 -0.146 0.000 1.034 35 T CA -0.601 61.397 62.100 -0.171 0.000 1.010 35 T CB 1.597 70.385 68.868 -0.134 0.000 1.068 35 T HN 0.888 nan 8.240 nan 0.000 0.481 36 N N 0.690 119.358 118.700 -0.054 0.000 2.455 36 N HA 0.341 5.095 4.740 0.023 0.000 0.285 36 N C -1.878 173.647 175.510 0.026 0.000 1.080 36 N CA -0.564 52.476 53.050 -0.017 0.000 0.932 36 N CB 2.076 40.605 38.487 0.070 0.000 1.610 36 N HN 0.717 nan 8.380 nan 0.000 0.493 37 K N 2.851 123.258 120.400 0.011 0.000 2.397 37 K HA 0.605 4.939 4.320 0.023 0.000 0.253 37 K C -0.705 175.908 176.600 0.021 0.000 0.932 37 K CA -0.471 55.831 56.287 0.025 0.000 0.795 37 K CB 2.100 34.605 32.500 0.008 0.000 1.159 37 K HN 0.482 nan 8.250 nan 0.000 0.424 38 M N 1.669 121.285 119.600 0.026 0.000 2.593 38 M HA 0.441 4.935 4.480 0.023 0.000 0.290 38 M C -1.072 175.227 176.300 -0.002 0.000 1.244 38 M CA -0.873 54.436 55.300 0.015 0.000 0.857 38 M CB 2.818 35.437 32.600 0.032 0.000 1.738 38 M HN 0.224 nan 8.290 nan 0.000 0.461 39 K N 0.782 121.179 120.400 -0.005 0.000 2.324 39 K HA 0.483 4.817 4.320 0.023 0.000 0.253 39 K C -0.813 175.782 176.600 -0.008 0.000 0.932 39 K CA -0.549 55.730 56.287 -0.014 0.000 0.799 39 K CB 2.415 34.907 32.500 -0.012 0.000 1.154 39 K HN 0.687 nan 8.250 nan 0.000 0.425 40 S N 0.739 116.429 115.700 -0.017 0.000 2.549 40 S HA 0.015 4.499 4.470 0.023 0.000 0.283 40 S C 1.058 175.659 174.600 0.002 0.000 1.320 40 S CA -0.084 58.116 58.200 -0.000 0.000 1.058 40 S CB 0.412 63.597 63.200 -0.026 0.000 0.882 40 S HN 0.709 nan 8.310 nan 0.000 0.498 41 T N 1.484 116.046 114.554 0.014 0.000 3.023 41 T HA 0.325 4.689 4.350 0.023 0.000 0.253 41 T C 0.569 175.274 174.700 0.008 0.000 1.038 41 T CA -0.135 61.968 62.100 0.004 0.000 0.962 41 T CB -0.069 68.798 68.868 -0.002 0.000 1.018 41 T HN 0.640 nan 8.240 nan 0.000 0.521 42 K N 1.717 122.130 120.400 0.022 0.000 2.726 42 K HA 0.506 4.840 4.320 0.023 0.000 0.209 42 K C 0.967 177.578 176.600 0.017 0.000 1.082 42 K CA -0.211 56.092 56.287 0.026 0.000 1.081 42 K CB 0.699 33.229 32.500 0.051 0.000 0.830 42 K HN 0.470 nan 8.250 nan 0.000 0.470 43 G N 1.710 110.510 108.800 -0.000 0.000 2.645 43 G HA2 -0.285 3.689 3.960 0.023 0.000 0.239 43 G HA3 -0.285 3.689 3.960 0.023 0.000 0.239 43 G C -0.303 174.576 174.900 -0.035 0.000 1.331 43 G CA -0.520 44.571 45.100 -0.015 0.000 0.890 43 G HN 0.411 nan 8.290 nan 0.000 0.572 44 A N -0.449 122.342 122.820 -0.048 0.000 2.477 44 A HA 0.575 4.909 4.320 0.023 0.000 0.246 44 A C 1.044 178.552 177.584 -0.127 0.000 1.078 44 A CA 0.116 52.101 52.037 -0.086 0.000 0.770 44 A CB -0.029 18.927 19.000 -0.075 0.000 1.011 44 A HN 1.263 nan 8.150 nan 0.000 0.494 45 L N 2.027 123.107 121.223 -0.238 0.000 2.514 45 L HA 0.042 4.396 4.340 0.023 0.000 0.280 45 L C 1.840 178.507 176.870 -0.339 0.000 1.223 45 L CA 0.451 55.029 54.840 -0.437 0.000 0.864 45 L CB 0.457 42.012 42.059 -0.840 0.000 1.118 45 L HN 0.985 nan 8.230 nan 0.000 0.494 46 T N -1.145 113.279 114.554 -0.215 0.000 3.148 46 T HA 0.154 4.518 4.350 0.023 0.000 0.253 46 T C -0.009 174.809 174.700 0.198 0.000 1.134 46 T CA -0.101 62.021 62.100 0.036 0.000 1.051 46 T CB -0.490 68.478 68.868 0.167 0.000 0.959 46 T HN 0.412 nan 8.240 nan 0.000 0.525 47 F N -1.483 118.437 119.950 -0.049 0.000 2.685 47 F HA 0.753 5.294 4.527 0.023 0.000 0.315 47 F C -0.170 175.508 175.800 -0.204 0.000 1.126 47 F CA -1.939 55.974 58.000 -0.145 0.000 0.950 47 F CB 1.130 39.917 39.000 -0.355 0.000 1.360 47 F HN -0.183 nan 8.300 nan 0.000 0.469 48 S N 2.765 118.425 115.700 -0.066 0.000 2.544 48 S HA 0.155 4.639 4.470 0.023 0.000 0.290 48 S C -1.224 173.315 174.600 -0.101 0.000 1.276 48 S CA -0.888 57.272 58.200 -0.067 0.000 1.075 48 S CB 0.400 63.576 63.200 -0.041 0.000 0.849 48 S HN 0.567 nan 8.310 nan 0.000 0.494 49 P HA -0.107 nan 4.420 nan 0.000 0.222 49 P C 0.627 177.772 177.300 -0.257 0.000 1.147 49 P CA 1.168 64.039 63.100 -0.382 0.000 0.790 49 P CB -0.126 31.244 31.700 -0.551 0.000 0.780 50 Y N -0.300 120.051 120.300 0.086 0.000 2.315 50 Y HA -0.122 4.442 4.550 0.024 0.000 0.288 50 Y C 2.386 178.484 175.900 0.330 0.000 1.154 50 Y CA 0.499 58.775 58.100 0.294 0.000 1.229 50 Y CB -1.218 37.394 38.460 0.253 0.000 0.980 50 Y HN -0.111 nan 8.280 nan 0.000 0.540 51 L N -0.416 120.959 121.223 0.253 0.000 2.353 51 L HA -0.141 4.213 4.340 0.023 0.000 0.220 51 L C 1.449 178.599 176.870 0.467 0.000 1.133 51 L CA 1.616 56.630 54.840 0.289 0.000 0.798 51 L CB -0.335 41.752 42.059 0.047 0.000 0.922 51 L HN 0.255 nan 8.230 nan 0.000 0.445 52 L N -2.335 119.089 121.223 0.336 0.000 2.640 52 L HA 0.110 4.464 4.340 0.023 0.000 0.230 52 L C 2.087 179.182 176.870 0.376 0.000 1.123 52 L CA -0.012 55.014 54.840 0.309 0.000 0.900 52 L CB -0.148 41.998 42.059 0.145 0.000 1.146 52 L HN 0.048 nan 8.230 nan 0.000 0.484 53 S N 0.006 115.989 115.700 0.473 0.000 2.370 53 S HA -0.191 4.293 4.470 0.023 0.000 0.226 53 S C 1.851 176.737 174.600 0.478 0.000 1.033 53 S CA 1.659 60.141 58.200 0.469 0.000 1.011 53 S CB -0.366 63.135 63.200 0.502 0.000 0.852 53 S HN 0.612 nan 8.310 nan 0.000 0.457 54 H N 0.543 119.808 119.070 0.326 0.000 2.556 54 H HA 0.270 4.841 4.556 0.024 0.000 0.268 54 H C 1.488 177.026 175.328 0.349 0.000 0.996 54 H CA 0.328 56.556 56.048 0.301 0.000 1.157 54 H CB -0.724 29.220 29.762 0.303 0.000 1.355 54 H HN 0.288 nan 8.280 nan 0.000 0.597 55 V N 0.583 120.598 119.914 0.168 0.000 2.685 55 V HA 0.016 4.150 4.120 0.023 0.000 0.244 55 V C 1.742 178.107 176.094 0.451 0.000 1.054 55 V CA 0.554 62.999 62.300 0.242 0.000 1.076 55 V CB -0.175 31.731 31.823 0.138 0.000 0.725 55 V HN 0.197 nan 8.190 nan 0.000 0.467 61 Y N -0.226 120.032 120.300 -0.071 0.000 2.574 61 Y HA -0.107 4.456 4.550 0.023 0.000 0.294 61 Y C 2.062 177.873 175.900 -0.148 0.000 1.142 61 Y CA 0.903 58.813 58.100 -0.316 0.000 1.314 61 Y CB -1.016 36.760 38.460 -1.141 0.000 0.991 61 Y HN 0.565 nan 8.280 nan 0.000 0.555 62 H N -1.983 117.143 119.070 0.093 0.000 2.457 62 H HA -0.130 4.440 4.556 0.023 0.000 0.297 62 H C 0.611 175.780 175.328 -0.266 0.000 1.092 62 H CA 1.185 57.148 56.048 -0.142 0.000 1.309 62 H CB -0.673 28.788 29.762 -0.502 0.000 1.382 62 H HN 0.170 nan 8.280 nan 0.000 0.535 63 F N 0.867 121.012 119.950 0.326 0.000 2.974 63 F HA 0.380 4.920 4.527 0.023 0.000 0.292 63 F C 1.193 177.085 175.800 0.153 0.000 1.209 63 F CA -0.303 57.820 58.000 0.204 0.000 1.366 63 F CB 0.295 39.386 39.000 0.152 0.000 1.033 63 F HN 0.053 nan 8.300 nan 0.000 0.516 64 G N -0.174 108.796 108.800 0.285 0.000 2.448 64 G HA2 0.490 4.464 3.960 0.023 0.000 0.324 64 G HA3 0.490 4.464 3.960 0.023 0.000 0.324 64 G C -0.433 174.661 174.900 0.323 0.000 1.203 64 G CA -0.729 44.518 45.100 0.245 0.000 0.954 64 G HN 0.102 nan 8.290 nan 0.000 0.480 65 T N -1.152 113.579 114.554 0.295 0.000 2.913 65 T HA 0.539 4.903 4.350 0.023 0.000 0.297 65 T C -0.763 174.153 174.700 0.360 0.000 1.029 65 T CA -0.174 62.134 62.100 0.348 0.000 1.104 65 T CB 1.073 70.173 68.868 0.386 0.000 0.964 65 T HN 0.299 nan 8.240 nan 0.000 0.532 66 Y N 1.590 121.957 120.300 0.113 0.000 2.524 66 Y HA 0.531 5.095 4.550 0.023 0.000 0.344 66 Y C -1.969 173.986 175.900 0.091 0.000 1.012 66 Y CA -2.404 55.740 58.100 0.073 0.000 1.068 66 Y CB 1.513 39.992 38.460 0.030 0.000 1.249 66 Y HN 0.601 nan 8.280 nan 0.000 0.468 67 P HA 0.032 nan 4.420 nan 0.000 0.270 67 P C -0.264 177.194 177.300 0.263 0.000 1.223 67 P CA -0.293 62.897 63.100 0.150 0.000 0.785 67 P CB 0.790 32.518 31.700 0.047 0.000 0.923 68 S N 0.065 115.881 115.700 0.193 0.000 2.558 68 S HA 0.318 4.802 4.470 0.023 0.000 0.288 68 S C 1.455 176.175 174.600 0.199 0.000 1.318 68 S CA 1.041 59.336 58.200 0.158 0.000 1.056 68 S CB -1.127 62.132 63.200 0.098 0.000 0.853 68 S HN 0.925 nan 8.310 nan 0.000 0.505 69 G N 2.878 111.726 108.800 0.080 0.000 2.199 69 G HA2 -0.226 3.748 3.960 0.023 0.000 0.254 69 G HA3 -0.226 3.748 3.960 0.023 0.000 0.254 69 G C -0.203 174.521 174.900 -0.294 0.000 0.982 69 G CA 0.513 45.556 45.100 -0.095 0.000 0.632 69 G HN 0.722 nan 8.290 nan 0.000 0.529 70 Y N 0.151 120.463 120.300 0.020 0.000 2.598 70 Y HA 0.773 5.338 4.550 0.024 0.000 0.340 70 Y C 0.162 175.988 175.900 -0.122 0.000 1.038 70 Y CA -1.166 56.931 58.100 -0.005 0.000 1.100 70 Y CB 1.542 40.067 38.460 0.108 0.000 1.281 70 Y HN -0.024 nan 8.280 nan 0.000 0.488 71 E N 0.970 121.023 120.200 -0.245 0.000 2.266 71 E HA 0.135 4.499 4.350 0.023 0.000 0.268 71 E C -1.211 174.913 176.600 -0.794 0.000 0.879 71 E CA -0.988 55.074 56.400 -0.563 0.000 0.762 71 E CB 2.030 31.060 29.700 -1.116 0.000 1.199 71 E HN 0.522 nan 8.360 nan 0.000 0.422 72 N N 4.336 122.519 118.700 -0.861 0.000 2.414 72 N HA -0.014 4.740 4.740 0.023 0.000 0.268 72 N C -1.598 173.470 175.510 -0.738 0.000 1.286 72 N CA -0.892 51.414 53.050 -1.241 0.000 0.896 72 N CB 0.793 38.977 38.487 -0.505 0.000 1.093 72 N HN 0.147 nan 8.380 nan 0.000 0.480 73 P HA -0.071 nan 4.420 nan 0.000 0.225 73 P C 0.994 178.034 177.300 -0.434 0.000 1.156 73 P CA 0.973 63.694 63.100 -0.633 0.000 0.787 73 P CB 0.043 31.215 31.700 -0.879 0.000 0.802 74 F N -0.171 119.655 119.950 -0.205 0.000 2.128 74 F HA -0.039 4.502 4.527 0.024 0.000 0.295 74 F C 2.470 178.202 175.800 -0.114 0.000 1.100 74 F CA 0.672 58.470 58.000 -0.336 0.000 1.260 74 F CB -1.735 36.930 39.000 -0.559 0.000 1.009 74 F HN -0.193 nan 8.300 nan 0.000 0.476 75 L N -0.287 120.963 121.223 0.046 0.000 2.046 75 L HA -0.236 4.118 4.340 0.023 0.000 0.208 75 L C 2.608 179.479 176.870 0.001 0.000 1.077 75 L CA 1.921 56.778 54.840 0.028 0.000 0.747 75 L CB -1.044 40.995 42.059 -0.033 0.000 0.896 75 L HN 0.285 nan 8.230 nan 0.000 0.432 76 H N -0.800 118.200 119.070 -0.118 0.000 2.421 76 H HA -0.112 4.458 4.556 0.023 0.000 0.298 76 H C 1.841 177.154 175.328 -0.025 0.000 1.087 76 H CA 1.146 57.145 56.048 -0.082 0.000 1.330 76 H CB 0.353 30.058 29.762 -0.095 0.000 1.388 76 H HN 0.472 nan 8.280 nan 0.000 0.526 77 A N 0.892 123.722 122.820 0.016 0.000 2.121 77 A HA -0.034 4.300 4.320 0.023 0.000 0.218 77 A C 2.515 180.050 177.584 -0.082 0.000 1.154 77 A CA 0.514 52.582 52.037 0.052 0.000 0.679 77 A CB -0.601 18.606 19.000 0.344 0.000 0.795 77 A HN 0.446 nan 8.150 nan 0.000 0.458 78 I N 0.165 120.595 120.570 -0.234 0.000 2.208 78 I HA -0.257 3.927 4.170 0.023 0.000 0.245 78 I C 1.377 177.306 176.117 -0.314 0.000 1.097 78 I CA 1.183 62.137 61.300 -0.577 0.000 1.363 78 I CB -0.276 37.311 38.000 -0.689 0.000 1.051 78 I HN 0.297 nan 8.210 nan 0.000 0.413 79 N N 1.202 119.770 118.700 -0.220 0.000 2.322 79 N HA -0.011 4.743 4.740 0.023 0.000 0.194 79 N C 0.272 175.718 175.510 -0.107 0.000 1.126 79 N CA 0.373 53.341 53.050 -0.138 0.000 0.845 79 N CB -0.291 38.123 38.487 -0.122 0.000 0.976 79 N HN 0.644 nan 8.380 nan 0.000 0.475 80 N N -1.562 117.072 118.700 -0.111 0.000 2.517 80 N HA 0.218 4.972 4.740 0.023 0.000 0.285 80 N C 0.617 176.135 175.510 0.014 0.000 1.528 80 N CA 0.035 53.046 53.050 -0.064 0.000 0.892 80 N CB 0.837 39.246 38.487 -0.130 0.000 1.356 80 N HN -0.047 nan 8.380 nan 0.000 0.495 81 G N -0.346 108.485 108.800 0.051 0.000 2.213 81 G HA2 0.009 3.983 3.960 0.023 0.000 0.226 81 G HA3 0.009 3.983 3.960 0.023 0.000 0.226 81 G C 0.646 175.637 174.900 0.151 0.000 0.992 81 G CA -0.133 45.026 45.100 0.098 0.000 0.632 81 G HN 1.211 nan 8.290 nan 0.000 0.511 82 G N -0.973 107.931 108.800 0.174 0.000 2.725 82 G HA2 0.411 4.385 3.960 0.023 0.000 0.220 82 G HA3 0.411 4.385 3.960 0.023 0.000 0.220 82 G C -0.240 174.784 174.900 0.206 0.000 1.357 82 G CA 0.411 45.667 45.100 0.261 0.000 0.866 82 G HN 2.242 nan 8.290 nan 0.000 0.548 83 Y N -2.504 117.783 120.300 -0.021 0.000 2.625 83 Y HA 0.833 5.396 4.550 0.023 0.000 0.338 83 Y C 0.191 176.084 175.900 -0.010 0.000 1.123 83 Y CA -0.446 57.484 58.100 -0.282 0.000 1.046 83 Y CB 1.167 39.021 38.460 -1.009 0.000 1.299 83 Y HN 1.377 nan 8.280 nan 0.000 0.464 84 T N -0.266 114.301 114.554 0.020 0.000 2.918 84 T HA 0.477 4.841 4.350 0.023 0.000 0.286 84 T C -1.215 173.596 174.700 0.186 0.000 1.026 84 T CA -0.840 61.292 62.100 0.054 0.000 1.031 84 T CB 1.817 70.748 68.868 0.106 0.000 1.046 84 T HN 0.906 nan 8.240 nan 0.000 0.479 85 N N 0.300 119.095 118.700 0.158 0.000 2.258 85 N HA 0.500 5.254 4.740 0.023 0.000 0.299 85 N C -1.551 174.077 175.510 0.196 0.000 1.047 85 N CA -0.622 52.527 53.050 0.166 0.000 0.814 85 N CB 1.840 40.310 38.487 -0.029 0.000 1.413 85 N HN 0.719 nan 8.380 nan 0.000 0.478 86 T N 2.644 117.294 114.554 0.160 0.000 2.879 86 T HA 0.460 4.824 4.350 0.023 0.000 0.290 86 T C -0.730 173.994 174.700 0.040 0.000 0.993 86 T CA -0.628 61.503 62.100 0.053 0.000 0.975 86 T CB 1.303 70.201 68.868 0.050 0.000 0.981 86 T HN 0.400 nan 8.240 nan 0.000 0.439 87 R N 2.003 122.475 120.500 -0.046 0.000 2.670 87 R HA 0.664 5.018 4.340 0.023 0.000 0.289 87 R C -1.274 174.968 176.300 -0.098 0.000 0.965 87 R CA -1.026 55.072 56.100 -0.003 0.000 0.899 87 R CB 1.933 32.301 30.300 0.113 0.000 1.173 87 R HN 0.369 nan 8.270 nan 0.000 0.456 88 I N 2.055 122.610 120.570 -0.025 0.000 2.389 88 I HA 0.210 4.394 4.170 0.023 0.000 0.288 88 I C -0.320 175.796 176.117 -0.003 0.000 0.999 88 I CA -0.398 60.913 61.300 0.020 0.000 1.129 88 I CB 1.770 39.806 38.000 0.059 0.000 1.288 88 I HN 0.448 nan 8.210 nan 0.000 0.444 89 E N 6.200 126.429 120.200 0.048 0.000 2.165 89 E HA 0.467 4.831 4.350 0.023 0.000 0.266 89 E C -0.957 175.619 176.600 -0.040 0.000 0.889 89 E CA -0.936 55.444 56.400 -0.033 0.000 0.756 89 E CB 1.916 31.689 29.700 0.121 0.000 1.131 89 E HN 0.337 nan 8.360 nan 0.000 0.411 90 K N 2.971 123.253 120.400 -0.197 0.000 2.293 90 K HA 0.311 4.645 4.320 0.023 0.000 0.267 90 K C -1.064 175.360 176.600 -0.293 0.000 1.010 90 K CA -0.550 55.655 56.287 -0.136 0.000 0.875 90 K CB 0.980 33.419 32.500 -0.101 0.000 1.106 90 K HN 0.398 nan 8.250 nan 0.000 0.450 91 Y N 1.178 121.415 120.300 -0.104 0.000 2.335 91 Y HA -0.007 4.554 4.550 0.020 0.000 0.323 91 Y C 1.769 177.601 175.900 -0.113 0.000 1.224 91 Y CA -0.381 57.634 58.100 -0.142 0.000 1.241 91 Y CB 1.055 39.481 38.460 -0.056 0.000 1.235 91 Y HN 0.650 nan 8.280 nan 0.000 0.492 92 E N -0.462 119.740 120.200 0.003 0.000 2.265 92 E HA -0.201 4.163 4.350 0.023 0.000 0.196 92 E C 0.370 177.053 176.600 0.139 0.000 0.996 92 E CA 1.523 57.957 56.400 0.057 0.000 0.832 92 E CB -0.186 29.553 29.700 0.066 0.000 0.756 92 E HN 0.745 nan 8.360 nan 0.000 0.491 93 D N -0.241 120.307 120.400 0.246 0.000 2.328 93 D HA 0.092 4.746 4.640 0.023 0.000 0.226 93 D C 1.322 177.671 176.300 0.081 0.000 1.066 93 D CA 0.515 54.633 54.000 0.197 0.000 0.861 93 D CB 0.465 41.438 40.800 0.288 0.000 0.912 93 D HN 0.354 nan 8.370 nan 0.000 0.521 94 G N -0.824 107.989 108.800 0.021 0.000 2.194 94 G HA2 -0.164 3.810 3.960 0.023 0.000 0.236 94 G HA3 -0.164 3.810 3.960 0.023 0.000 0.236 94 G C 0.689 175.457 174.900 -0.220 0.000 0.987 94 G CA -0.082 44.981 45.100 -0.061 0.000 0.635 94 G HN 0.776 nan 8.290 nan 0.000 0.520 95 G N -0.652 107.853 108.800 -0.492 0.000 2.544 95 G HA2 0.565 4.539 3.960 0.023 0.000 0.242 95 G HA3 0.565 4.539 3.960 0.023 0.000 0.242 95 G C -0.251 174.285 174.900 -0.607 0.000 1.247 95 G CA 0.519 44.808 45.100 -1.351 0.000 0.840 95 G HN 1.079 nan 8.290 nan 0.000 0.578 96 V N 2.439 122.108 119.914 -0.409 0.000 2.588 96 V HA 0.412 4.546 4.120 0.023 0.000 0.304 96 V C -0.037 176.204 176.094 0.245 0.000 1.042 96 V CA -0.607 61.718 62.300 0.042 0.000 0.877 96 V CB 1.725 33.564 31.823 0.028 0.000 0.996 96 V HN 0.591 nan 8.190 nan 0.000 0.425 97 L N 4.473 125.931 121.223 0.391 0.000 2.307 97 L HA 0.574 4.928 4.340 0.023 0.000 0.284 97 L C -0.458 176.567 176.870 0.258 0.000 1.023 97 L CA -0.561 54.492 54.840 0.354 0.000 0.810 97 L CB 1.502 43.825 42.059 0.440 0.000 1.231 97 L HN 0.662 nan 8.230 nan 0.000 0.423 98 H N 3.701 122.839 119.070 0.113 0.000 2.511 98 H HA 0.557 5.126 4.556 0.023 0.000 0.328 98 H C -1.653 173.679 175.328 0.007 0.000 1.044 98 H CA -0.444 55.639 56.048 0.057 0.000 1.212 98 H CB 1.822 31.604 29.762 0.033 0.000 1.428 98 H HN 0.280 nan 8.280 nan 0.000 0.483 99 V N 4.758 124.478 119.914 -0.324 0.000 2.577 99 V HA 0.258 4.392 4.120 0.023 0.000 0.303 99 V C -0.247 175.559 176.094 -0.480 0.000 1.042 99 V CA -0.825 61.264 62.300 -0.351 0.000 0.872 99 V CB 1.679 33.284 31.823 -0.363 0.000 0.998 99 V HN 0.869 nan 8.190 nan 0.000 0.423 100 S N 3.672 119.094 115.700 -0.463 0.000 2.503 100 S HA 0.862 5.346 4.470 0.023 0.000 0.301 100 S C -1.158 173.081 174.600 -0.601 0.000 1.087 100 S CA -0.572 57.417 58.200 -0.352 0.000 1.042 100 S CB 1.435 64.568 63.200 -0.112 0.000 1.043 100 S HN 0.343 nan 8.310 nan 0.000 0.489 101 F N 1.288 121.031 119.950 -0.346 0.000 2.467 101 F HA 0.678 5.219 4.527 0.022 0.000 0.336 101 F C 0.602 176.110 175.800 -0.486 0.000 1.123 101 F CA -0.488 57.145 58.000 -0.610 0.000 0.964 101 F CB 2.221 40.674 39.000 -0.911 0.000 1.136 101 F HN 0.682 nan 8.300 nan 0.000 0.447 102 S N 3.157 118.657 115.700 -0.334 0.000 2.513 102 S HA 0.773 5.257 4.470 0.023 0.000 0.299 102 S C -1.546 172.701 174.600 -0.588 0.000 1.087 102 S CA -0.397 57.604 58.200 -0.332 0.000 1.012 102 S CB 0.670 63.773 63.200 -0.161 0.000 1.044 102 S HN 0.439 nan 8.310 nan 0.000 0.485 103 Y N 1.705 121.928 120.300 -0.129 0.000 2.512 103 Y HA 0.649 5.213 4.550 0.023 0.000 0.348 103 Y C 0.477 176.118 175.900 -0.432 0.000 0.990 103 Y CA -1.010 56.925 58.100 -0.275 0.000 1.033 103 Y CB 1.682 39.911 38.460 -0.384 0.000 1.259 103 Y HN 0.455 nan 8.280 nan 0.000 0.461 104 R N 1.391 121.673 120.500 -0.365 0.000 2.686 104 R HA 0.547 4.901 4.340 0.023 0.000 0.283 104 R C -1.904 174.101 176.300 -0.493 0.000 0.978 104 R CA -1.140 54.748 56.100 -0.353 0.000 0.897 104 R CB 2.276 32.495 30.300 -0.134 0.000 1.192 104 R HN 0.696 nan 8.270 nan 0.000 0.457 105 Y N 0.370 120.716 120.300 0.077 0.000 2.485 105 Y HA 0.397 4.961 4.550 0.023 0.000 0.345 105 Y C 0.273 176.196 175.900 0.038 0.000 0.998 105 Y CA -0.806 57.327 58.100 0.055 0.000 1.059 105 Y CB 2.195 40.682 38.460 0.045 0.000 1.234 105 Y HN 0.385 nan 8.280 nan 0.000 0.461 106 E N 0.582 120.893 120.200 0.186 0.000 2.378 106 E HA 0.696 5.060 4.350 0.023 0.000 0.265 106 E C -1.101 175.560 176.600 0.101 0.000 0.932 106 E CA -1.555 54.913 56.400 0.113 0.000 0.795 106 E CB 1.877 31.620 29.700 0.071 0.000 1.296 106 E HN 0.715 nan 8.360 nan 0.000 0.438 107 A N 0.544 123.405 122.820 0.068 0.000 2.566 107 A HA 0.332 4.666 4.320 0.023 0.000 0.245 107 A C 1.198 178.816 177.584 0.055 0.000 1.056 107 A CA 1.055 53.123 52.037 0.052 0.000 0.757 107 A CB -1.054 17.968 19.000 0.038 0.000 0.979 107 A HN 0.896 nan 8.150 nan 0.000 0.508 108 G N 1.542 110.376 108.800 0.057 0.000 2.212 108 G HA2 -0.287 3.687 3.960 0.023 0.000 0.267 108 G HA3 -0.287 3.687 3.960 0.023 0.000 0.267 108 G C 0.306 175.251 174.900 0.075 0.000 1.002 108 G CA 1.157 46.294 45.100 0.062 0.000 0.729 108 G HN 1.228 nan 8.290 nan 0.000 0.517 109 R N -1.311 119.246 120.500 0.095 0.000 2.626 109 R HA 0.625 4.979 4.340 0.023 0.000 0.274 109 R C -1.537 174.852 176.300 0.147 0.000 1.031 109 R CA -0.574 55.583 56.100 0.096 0.000 0.898 109 R CB 2.180 32.517 30.300 0.061 0.000 1.222 109 R HN 0.459 nan 8.270 nan 0.000 0.455 110 V N 6.149 126.145 119.914 0.137 0.000 2.604 110 V HA 0.595 4.729 4.120 0.023 0.000 0.305 110 V C -0.990 175.184 176.094 0.132 0.000 1.043 110 V CA -0.673 61.721 62.300 0.157 0.000 0.888 110 V CB 1.769 33.707 31.823 0.191 0.000 0.995 110 V HN 0.706 nan 8.190 nan 0.000 0.429 111 I N 6.519 127.143 120.570 0.090 0.000 2.382 111 I HA 0.619 4.803 4.170 0.023 0.000 0.286 111 I C 0.601 176.770 176.117 0.087 0.000 1.002 111 I CA -0.327 61.013 61.300 0.066 0.000 1.135 111 I CB 1.748 39.733 38.000 -0.026 0.000 1.288 111 I HN 0.715 nan 8.210 nan 0.000 0.448 112 G N 3.207 112.062 108.800 0.092 0.000 2.372 112 G HA2 0.484 4.458 3.960 0.023 0.000 0.323 112 G HA3 0.484 4.458 3.960 0.023 0.000 0.323 112 G C -1.467 172.984 174.900 -0.747 0.000 1.152 112 G CA -0.185 44.720 45.100 -0.325 0.000 0.906 112 G HN 0.527 nan 8.290 nan 0.000 0.460 113 D N 1.561 121.607 120.400 -0.590 0.000 2.462 113 D HA 0.464 5.118 4.640 0.023 0.000 0.245 113 D C -0.705 175.490 176.300 -0.174 0.000 1.122 113 D CA -0.370 53.384 54.000 -0.410 0.000 0.864 113 D CB 0.513 41.180 40.800 -0.221 0.000 1.098 113 D HN 0.219 nan 8.370 nan 0.000 0.541 114 F N 2.137 121.925 119.950 -0.270 0.000 2.508 114 F HA 0.494 5.035 4.527 0.024 0.000 0.325 114 F C 0.721 176.325 175.800 -0.326 0.000 1.090 114 F CA -1.218 56.544 58.000 -0.396 0.000 0.945 114 F CB 1.995 40.707 39.000 -0.481 0.000 1.156 114 F HN -0.189 nan 8.300 nan 0.000 0.463 115 K N 2.563 122.867 120.400 -0.160 0.000 2.376 115 K HA 0.634 4.968 4.320 0.023 0.000 0.257 115 K C -1.396 175.118 176.600 -0.143 0.000 0.939 115 K CA -0.778 55.423 56.287 -0.143 0.000 0.809 115 K CB 2.796 35.233 32.500 -0.106 0.000 1.121 115 K HN 0.316 nan 8.250 nan 0.000 0.425 116 V N 3.953 123.809 119.914 -0.097 0.000 2.495 116 V HA 0.445 4.579 4.120 0.023 0.000 0.298 116 V C -0.619 175.499 176.094 0.041 0.000 1.031 116 V CA -0.804 61.501 62.300 0.008 0.000 0.871 116 V CB 1.610 33.544 31.823 0.184 0.000 0.988 116 V HN 0.801 nan 8.190 nan 0.000 0.432 117 M N 4.252 123.915 119.600 0.106 0.000 2.093 117 M HA 0.729 5.223 4.480 0.023 0.000 0.297 117 M C -0.076 176.322 176.300 0.163 0.000 0.938 117 M CA -0.203 55.163 55.300 0.109 0.000 0.920 117 M CB 1.271 33.910 32.600 0.066 0.000 1.517 117 M HN 0.787 nan 8.290 nan 0.000 0.427 118 G N 2.559 111.460 108.800 0.168 0.000 2.372 118 G HA2 0.713 4.687 3.960 0.023 0.000 0.323 118 G HA3 0.713 4.687 3.960 0.023 0.000 0.323 118 G C -0.832 174.218 174.900 0.249 0.000 1.152 118 G CA -0.348 44.897 45.100 0.241 0.000 0.906 118 G HN 0.712 nan 8.290 nan 0.000 0.460 119 T N -1.561 113.156 114.554 0.271 0.000 2.843 119 T HA 0.615 4.979 4.350 0.023 0.000 0.302 119 T C 0.839 175.588 174.700 0.082 0.000 1.232 119 T CA 0.286 62.497 62.100 0.186 0.000 1.009 119 T CB 1.532 70.459 68.868 0.097 0.000 1.254 119 T HN 2.186 nan 8.240 nan 0.000 0.504 120 G N 0.298 109.148 108.800 0.083 0.000 2.155 120 G HA2 -0.210 3.764 3.960 0.023 0.000 0.257 120 G HA3 -0.210 3.764 3.960 0.023 0.000 0.257 120 G C -0.165 174.697 174.900 -0.063 0.000 0.983 120 G CA -0.013 45.079 45.100 -0.013 0.000 0.676 120 G HN 0.799 nan 8.290 nan 0.000 0.528 121 F N 2.628 122.639 119.950 0.102 0.000 2.472 121 F HA 0.414 4.955 4.527 0.024 0.000 0.364 121 F C -0.805 175.134 175.800 0.232 0.000 1.090 121 F CA -1.937 56.137 58.000 0.123 0.000 1.188 121 F CB 0.875 39.881 39.000 0.010 0.000 1.105 121 F HN -0.068 nan 8.300 nan 0.000 0.536 122 P HA 0.082 nan 4.420 nan 0.000 0.272 122 P C 0.144 177.639 177.300 0.325 0.000 1.230 122 P CA -0.173 63.074 63.100 0.244 0.000 0.788 122 P CB 0.914 32.711 31.700 0.161 0.000 0.949 123 E N 0.593 120.897 120.200 0.172 0.000 2.118 123 E HA -0.217 4.147 4.350 0.023 0.000 0.195 123 E C 0.980 177.684 176.600 0.173 0.000 0.992 123 E CA 1.713 58.163 56.400 0.084 0.000 0.804 123 E CB -0.247 29.447 29.700 -0.009 0.000 0.741 123 E HN 0.605 nan 8.360 nan 0.000 0.458 124 D N 0.098 120.591 120.400 0.154 0.000 2.319 124 D HA -0.022 4.632 4.640 0.023 0.000 0.230 124 D C 0.159 176.538 176.300 0.132 0.000 1.094 124 D CA -0.019 54.055 54.000 0.124 0.000 0.856 124 D CB -0.057 40.788 40.800 0.074 0.000 0.915 124 D HN -0.143 nan 8.370 nan 0.000 0.517 125 S N 0.149 115.978 115.700 0.215 0.000 2.552 125 S HA 0.040 4.524 4.470 0.023 0.000 0.289 125 S C 1.851 176.389 174.600 -0.104 0.000 1.304 125 S CA -0.095 58.144 58.200 0.064 0.000 1.063 125 S CB 0.892 64.127 63.200 0.058 0.000 0.848 125 S HN 0.226 nan 8.310 nan 0.000 0.499 126 V N 5.555 125.293 119.914 -0.293 0.000 2.527 126 V HA -0.215 3.919 4.120 0.023 0.000 0.255 126 V C 1.805 177.633 176.094 -0.443 0.000 1.081 126 V CA 2.283 64.346 62.300 -0.395 0.000 1.092 126 V CB -1.473 30.002 31.823 -0.580 0.000 0.673 126 V HN 0.945 nan 8.190 nan 0.000 0.470 127 I N -3.628 116.582 120.570 -0.600 0.000 2.916 127 I HA -0.005 4.179 4.170 0.023 0.000 0.267 127 I C 1.720 177.512 176.117 -0.541 0.000 1.263 127 I CA 1.509 62.417 61.300 -0.653 0.000 1.471 127 I CB -0.547 36.892 38.000 -0.936 0.000 1.089 127 I HN 0.201 nan 8.210 nan 0.000 0.468 128 F N 2.075 121.950 119.950 -0.124 0.000 2.639 128 F HA 0.282 4.821 4.527 0.020 0.000 0.300 128 F C 1.164 176.924 175.800 -0.067 0.000 1.109 128 F CA -0.318 57.641 58.000 -0.069 0.000 1.335 128 F CB -0.602 38.371 39.000 -0.045 0.000 1.014 128 F HN 0.193 nan 8.300 nan 0.000 0.537 129 T N -4.723 109.846 114.554 0.024 0.000 2.773 129 T HA 0.321 4.685 4.350 0.023 0.000 0.278 129 T C 0.130 174.811 174.700 -0.032 0.000 1.011 129 T CA -0.527 61.571 62.100 -0.003 0.000 1.014 129 T CB 1.992 70.839 68.868 -0.034 0.000 1.293 129 T HN -0.146 nan 8.240 nan 0.000 0.554 130 D N -1.141 119.245 120.400 -0.025 0.000 2.358 130 D HA 0.262 4.916 4.640 0.023 0.000 0.224 130 D C 1.308 177.580 176.300 -0.047 0.000 1.123 130 D CA -0.011 53.979 54.000 -0.016 0.000 0.833 130 D CB -0.023 40.778 40.800 0.001 0.000 0.946 130 D HN 0.519 nan 8.370 nan 0.000 0.505 131 K N -0.417 119.934 120.400 -0.082 0.000 2.155 131 K HA 0.066 4.400 4.320 0.023 0.000 0.203 131 K C 0.637 177.153 176.600 -0.139 0.000 1.052 131 K CA 0.475 56.702 56.287 -0.100 0.000 0.948 131 K CB 0.401 32.839 32.500 -0.104 0.000 0.728 131 K HN 0.230 nan 8.250 nan 0.000 0.448 132 I N 2.375 122.832 120.570 -0.189 0.000 2.533 132 I HA -0.056 4.128 4.170 0.023 0.000 0.284 132 I C 1.384 177.220 176.117 -0.469 0.000 1.109 132 I CA 0.167 61.305 61.300 -0.270 0.000 1.412 132 I CB 0.673 38.478 38.000 -0.325 0.000 1.396 132 I HN 0.165 nan 8.210 nan 0.000 0.543 133 I N 3.876 124.185 120.570 -0.435 0.000 4.187 133 I HA 0.324 4.508 4.170 0.023 0.000 0.326 133 I C 0.481 176.287 176.117 -0.518 0.000 1.302 133 I CA -0.186 60.837 61.300 -0.462 0.000 1.196 133 I CB 0.218 38.106 38.000 -0.186 0.000 1.095 133 I HN 0.653 nan 8.210 nan 0.000 0.411 134 R N -0.010 120.259 120.500 -0.385 0.000 2.753 134 R HA 0.488 4.842 4.340 0.023 0.000 0.272 134 R C -1.520 174.887 176.300 0.177 0.000 1.034 134 R CA -0.650 55.416 56.100 -0.058 0.000 0.869 134 R CB 0.647 30.967 30.300 0.033 0.000 1.264 134 R HN -0.085 nan 8.270 nan 0.000 0.481 135 S N 1.293 117.157 115.700 0.273 0.000 2.499 135 S HA 0.342 4.826 4.470 0.023 0.000 0.279 135 S C -0.418 174.186 174.600 0.007 0.000 1.219 135 S CA -0.803 57.446 58.200 0.082 0.000 1.062 135 S CB 0.646 63.904 63.200 0.096 0.000 0.978 135 S HN 0.433 nan 8.310 nan 0.000 0.489 136 N N 1.481 120.145 118.700 -0.060 0.000 2.434 136 N HA 0.466 5.220 4.740 0.023 0.000 0.266 136 N C 0.141 175.607 175.510 -0.072 0.000 1.223 136 N CA -0.440 52.603 53.050 -0.011 0.000 0.972 136 N CB 0.590 39.112 38.487 0.059 0.000 1.207 136 N HN 0.679 nan 8.380 nan 0.000 0.525 137 A N -0.017 122.771 122.820 -0.054 0.000 2.406 137 A HA 0.450 4.784 4.320 0.023 0.000 0.243 137 A C 0.478 177.957 177.584 -0.174 0.000 1.082 137 A CA 0.033 51.966 52.037 -0.174 0.000 0.786 137 A CB -0.164 18.791 19.000 -0.075 0.000 1.029 137 A HN 0.721 nan 8.150 nan 0.000 0.495 138 T N -2.232 112.130 114.554 -0.320 0.000 2.896 138 T HA 0.630 4.994 4.350 0.023 0.000 0.297 138 T C -0.987 173.606 174.700 -0.178 0.000 1.108 138 T CA -0.698 61.262 62.100 -0.234 0.000 1.004 138 T CB 1.397 70.022 68.868 -0.405 0.000 1.159 138 T HN 0.769 nan 8.240 nan 0.000 0.499 139 V N 1.580 121.490 119.914 -0.008 0.000 2.409 139 V HA 0.463 4.597 4.120 0.023 0.000 0.290 139 V C -0.022 176.139 176.094 0.111 0.000 1.017 139 V CA -0.768 61.594 62.300 0.103 0.000 0.841 139 V CB 1.223 33.193 31.823 0.246 0.000 1.003 139 V HN 1.053 nan 8.190 nan 0.000 0.426 140 E N 3.993 124.211 120.200 0.030 0.000 2.283 140 E HA 0.207 4.571 4.350 0.023 0.000 0.278 140 E C -0.602 176.137 176.600 0.232 0.000 1.027 140 E CA -0.573 55.922 56.400 0.158 0.000 0.843 140 E CB 0.710 30.421 29.700 0.018 0.000 1.062 140 E HN 0.780 nan 8.360 nan 0.000 0.401 141 H N 6.146 125.334 119.070 0.196 0.000 2.604 141 H HA 0.272 4.843 4.556 0.024 0.000 0.306 141 H C -1.239 174.116 175.328 0.046 0.000 1.075 141 H CA -0.323 55.789 56.048 0.106 0.000 1.357 141 H CB 0.286 30.157 29.762 0.182 0.000 1.426 141 H HN 0.468 nan 8.280 nan 0.000 0.470 142 L N 7.434 128.511 121.223 -0.243 0.000 2.341 142 L HA 0.303 4.657 4.340 0.023 0.000 0.278 142 L C -0.146 176.638 176.870 -0.143 0.000 1.005 142 L CA -0.731 54.056 54.840 -0.087 0.000 0.818 142 L CB 1.445 43.457 42.059 -0.077 0.000 1.259 142 L HN 0.716 nan 8.230 nan 0.000 0.418 143 H N 2.587 121.604 119.070 -0.088 0.000 2.996 143 H HA 0.551 5.120 4.556 0.023 0.000 0.368 143 H C -3.228 172.087 175.328 -0.021 0.000 1.185 143 H CA -2.459 53.532 56.048 -0.095 0.000 1.160 143 H CB 2.161 31.892 29.762 -0.051 0.000 1.820 143 H HN 0.225 nan 8.280 nan 0.000 0.547 144 P HA 0.199 nan 4.420 nan 0.000 0.278 144 P C -0.298 176.934 177.300 -0.113 0.000 1.238 144 P CA -0.563 62.450 63.100 -0.145 0.000 0.794 144 P CB 1.156 32.794 31.700 -0.102 0.000 0.955 145 M N 1.719 121.276 119.600 -0.072 0.000 2.027 145 M HA 0.373 4.867 4.480 0.023 0.000 0.329 145 M C 0.838 177.162 176.300 0.039 0.000 0.971 145 M CA -0.114 55.198 55.300 0.020 0.000 0.933 145 M CB 0.133 32.779 32.600 0.077 0.000 1.392 145 M HN 0.772 nan 8.290 nan 0.000 0.394 146 G N 3.288 112.104 108.800 0.026 0.000 2.806 146 G HA2 -0.221 3.753 3.960 0.023 0.000 0.236 146 G HA3 -0.221 3.753 3.960 0.023 0.000 0.236 146 G C 0.090 174.978 174.900 -0.020 0.000 1.387 146 G CA -0.269 44.841 45.100 0.016 0.000 0.884 146 G HN 0.645 nan 8.290 nan 0.000 0.560 147 D N 0.274 120.659 120.400 -0.025 0.000 2.347 147 D HA 0.025 4.679 4.640 0.023 0.000 0.215 147 D C 1.862 178.096 176.300 -0.110 0.000 0.976 147 D CA 1.119 55.074 54.000 -0.075 0.000 0.884 147 D CB 0.017 40.782 40.800 -0.059 0.000 0.915 147 D HN 0.395 nan 8.370 nan 0.000 0.526 148 N N -0.151 118.524 118.700 -0.043 0.000 2.170 148 N HA 0.086 4.840 4.740 0.023 0.000 0.222 148 N C -0.866 174.679 175.510 0.058 0.000 1.218 148 N CA -0.125 52.903 53.050 -0.036 0.000 0.889 148 N CB 1.450 39.930 38.487 -0.012 0.000 1.083 148 N HN -0.062 nan 8.380 nan 0.000 0.520 149 D N 0.593 121.028 120.400 0.057 0.000 2.896 149 D HA 0.336 4.990 4.640 0.023 0.000 0.241 149 D C -0.834 175.439 176.300 -0.044 0.000 1.188 149 D CA -0.324 53.728 54.000 0.087 0.000 0.879 149 D CB 2.509 43.463 40.800 0.257 0.000 1.553 149 D HN -0.092 nan 8.370 nan 0.000 0.515 150 L N 1.596 122.775 121.223 -0.074 0.000 2.346 150 L HA 0.394 4.748 4.340 0.023 0.000 0.274 150 L C -0.585 176.214 176.870 -0.119 0.000 1.007 150 L CA -0.846 53.943 54.840 -0.085 0.000 0.818 150 L CB 2.007 44.100 42.059 0.056 0.000 1.284 150 L HN 0.167 nan 8.230 nan 0.000 0.424 151 D N 1.329 121.662 120.400 -0.111 0.000 2.256 151 D HA 0.597 5.251 4.640 0.023 0.000 0.246 151 D C -0.172 176.187 176.300 0.097 0.000 1.042 151 D CA 0.003 54.014 54.000 0.019 0.000 0.841 151 D CB 2.342 43.128 40.800 -0.024 0.000 1.223 151 D HN 0.617 nan 8.370 nan 0.000 0.470 152 G N -0.071 108.828 108.800 0.166 0.000 2.481 152 G HA2 0.615 4.589 3.960 0.023 0.000 0.315 152 G HA3 0.615 4.589 3.960 0.023 0.000 0.315 152 G C -1.022 173.995 174.900 0.194 0.000 1.231 152 G CA -0.694 44.535 45.100 0.215 0.000 0.968 152 G HN 0.411 nan 8.290 nan 0.000 0.482 153 S N -0.464 115.378 115.700 0.237 0.000 2.543 153 S HA 0.828 5.312 4.470 0.023 0.000 0.271 153 S C -1.014 173.726 174.600 0.234 0.000 1.148 153 S CA -0.917 57.352 58.200 0.115 0.000 0.914 153 S CB 1.354 64.597 63.200 0.070 0.000 1.096 153 S HN 1.661 nan 8.310 nan 0.000 0.471 154 F N -1.700 118.277 119.950 0.044 0.000 2.678 154 F HA 0.779 5.321 4.527 0.023 0.000 0.308 154 F C -0.823 174.964 175.800 -0.022 0.000 1.118 154 F CA -0.904 57.110 58.000 0.023 0.000 0.959 154 F CB 0.963 39.976 39.000 0.022 0.000 1.305 154 F HN 0.472 nan 8.300 nan 0.000 0.443 155 T N 2.338 116.989 114.554 0.163 0.000 2.845 155 T HA 0.551 4.915 4.350 0.023 0.000 0.288 155 T C -0.691 174.106 174.700 0.162 0.000 0.980 155 T CA -0.462 61.671 62.100 0.056 0.000 1.071 155 T CB 1.003 69.874 68.868 0.005 0.000 0.941 155 T HN 0.785 nan 8.240 nan 0.000 0.487 156 R N 1.627 122.157 120.500 0.049 0.000 2.686 156 R HA 0.626 4.980 4.340 0.023 0.000 0.286 156 R C -0.676 175.549 176.300 -0.125 0.000 0.969 156 R CA -0.616 55.483 56.100 -0.002 0.000 0.898 156 R CB 1.309 31.631 30.300 0.038 0.000 1.183 156 R HN 0.795 nan 8.270 nan 0.000 0.456 157 T N 0.014 114.484 114.554 -0.140 0.000 2.907 157 T HA 0.579 4.943 4.350 0.023 0.000 0.292 157 T C -0.636 173.959 174.700 -0.174 0.000 1.043 157 T CA -0.643 61.432 62.100 -0.042 0.000 1.003 157 T CB 1.037 69.985 68.868 0.132 0.000 1.084 157 T HN 0.261 nan 8.240 nan 0.000 0.483 158 F N 0.730 120.811 119.950 0.219 0.000 2.458 158 F HA 0.620 5.160 4.527 0.021 0.000 0.330 158 F C 0.901 176.787 175.800 0.144 0.000 1.082 158 F CA -0.805 57.306 58.000 0.184 0.000 0.995 158 F CB 2.138 41.276 39.000 0.231 0.000 1.170 158 F HN 0.549 nan 8.300 nan 0.000 0.478 159 S N 2.847 118.658 115.700 0.185 0.000 2.554 159 S HA 0.619 5.103 4.470 0.023 0.000 0.278 159 S C -0.399 174.167 174.600 -0.058 0.000 1.242 159 S CA -0.673 57.489 58.200 -0.063 0.000 1.051 159 S CB 0.634 63.755 63.200 -0.132 0.000 0.986 159 S HN 0.350 nan 8.310 nan 0.000 0.502 160 L N 2.748 123.900 121.223 -0.118 0.000 2.344 160 L HA 0.510 4.864 4.340 0.023 0.000 0.272 160 L C 1.798 178.604 176.870 -0.108 0.000 1.035 160 L CA -0.783 54.000 54.840 -0.095 0.000 0.807 160 L CB 0.777 42.798 42.059 -0.062 0.000 1.237 160 L HN 0.684 nan 8.230 nan 0.000 0.442 161 R N 1.188 121.633 120.500 -0.093 0.000 2.119 161 R HA -0.217 4.137 4.340 0.023 0.000 0.246 161 R C 1.231 177.493 176.300 -0.064 0.000 1.146 161 R CA 2.539 58.595 56.100 -0.074 0.000 0.962 161 R CB -0.082 30.183 30.300 -0.058 0.000 0.863 161 R HN 0.912 nan 8.270 nan 0.000 0.442 162 D N -2.370 117.995 120.400 -0.058 0.000 2.363 162 D HA 0.075 4.729 4.640 0.023 0.000 0.226 162 D C 1.067 177.335 176.300 -0.053 0.000 1.020 162 D CA 0.811 54.785 54.000 -0.044 0.000 0.892 162 D CB 0.473 41.255 40.800 -0.030 0.000 0.900 162 D HN 0.447 nan 8.370 nan 0.000 0.531 163 G N -1.233 107.513 108.800 -0.091 0.000 2.218 163 G HA2 -0.144 3.830 3.960 0.023 0.000 0.216 163 G HA3 -0.144 3.830 3.960 0.023 0.000 0.216 163 G C 0.667 175.452 174.900 -0.192 0.000 0.994 163 G CA -0.186 44.843 45.100 -0.119 0.000 0.637 163 G HN 0.758 nan 8.290 nan 0.000 0.505 164 G N -0.896 107.818 108.800 -0.144 0.000 2.525 164 G HA2 0.602 4.576 3.960 0.023 0.000 0.287 164 G HA3 0.602 4.576 3.960 0.023 0.000 0.287 164 G C -0.652 174.091 174.900 -0.263 0.000 1.350 164 G CA -0.699 44.340 45.100 -0.102 0.000 1.039 164 G HN 0.354 nan 8.290 nan 0.000 0.513 165 Y N -2.125 118.244 120.300 0.115 0.000 2.536 165 Y HA 0.497 5.059 4.550 0.019 0.000 0.347 165 Y C -1.069 174.990 175.900 0.265 0.000 1.000 165 Y CA -0.677 57.522 58.100 0.165 0.000 1.051 165 Y CB 2.541 41.073 38.460 0.119 0.000 1.259 165 Y HN 0.513 nan 8.280 nan 0.000 0.468 166 Y N 2.280 122.786 120.300 0.344 0.000 2.338 166 Y HA 0.611 5.171 4.550 0.017 0.000 0.333 166 Y C -0.618 175.519 175.900 0.395 0.000 0.968 166 Y CA -1.241 57.054 58.100 0.325 0.000 1.123 166 Y CB 1.399 40.033 38.460 0.290 0.000 1.165 166 Y HN 0.575 nan 8.280 nan 0.000 0.452 167 S N 3.445 119.154 115.700 0.014 0.000 2.607 167 S HA 0.960 5.444 4.470 0.023 0.000 0.303 167 S C -0.741 173.700 174.600 -0.265 0.000 1.086 167 S CA -0.262 57.895 58.200 -0.071 0.000 0.995 167 S CB 1.684 64.868 63.200 -0.027 0.000 1.084 167 S HN 0.980 nan 8.310 nan 0.000 0.507 168 S N -0.316 115.211 115.700 -0.287 0.000 2.607 168 S HA 0.779 5.263 4.470 0.023 0.000 0.273 168 S C -0.730 173.674 174.600 -0.326 0.000 1.148 168 S CA -0.533 57.382 58.200 -0.476 0.000 0.833 168 S CB 0.874 63.495 63.200 -0.966 0.000 1.130 168 S HN 1.912 nan 8.310 nan 0.000 0.470 169 V N -0.864 118.850 119.914 -0.332 0.000 2.555 169 V HA 0.942 5.076 4.120 0.023 0.000 0.302 169 V C -0.804 175.083 176.094 -0.345 0.000 1.038 169 V CA -0.742 61.392 62.300 -0.277 0.000 0.887 169 V CB 1.160 32.875 31.823 -0.179 0.000 0.991 169 V HN 0.838 nan 8.190 nan 0.000 0.434 170 V N 3.576 123.200 119.914 -0.484 0.000 2.540 170 V HA 0.591 4.726 4.120 0.023 0.000 0.302 170 V C -0.874 174.967 176.094 -0.422 0.000 1.035 170 V CA -0.272 61.684 62.300 -0.572 0.000 0.873 170 V CB 1.671 32.793 31.823 -1.167 0.000 0.992 170 V HN 1.029 nan 8.190 nan 0.000 0.428 171 D N 2.739 123.017 120.400 -0.204 0.000 2.649 171 D HA 0.582 5.236 4.640 0.023 0.000 0.249 171 D C -0.623 175.678 176.300 0.003 0.000 1.112 171 D CA -0.102 53.853 54.000 -0.075 0.000 0.850 171 D CB 2.433 43.215 40.800 -0.029 0.000 1.399 171 D HN 0.650 nan 8.370 nan 0.000 0.503 172 S N 1.044 116.790 115.700 0.076 0.000 2.542 172 S HA 0.572 5.056 4.470 0.023 0.000 0.293 172 S C -0.986 173.740 174.600 0.210 0.000 1.089 172 S CA -0.809 57.476 58.200 0.143 0.000 0.961 172 S CB 2.447 65.757 63.200 0.184 0.000 1.062 172 S HN 0.521 nan 8.310 nan 0.000 0.483 173 H N 1.067 120.208 119.070 0.119 0.000 2.658 173 H HA 0.646 5.216 4.556 0.023 0.000 0.337 173 H C -1.295 174.146 175.328 0.188 0.000 1.009 173 H CA -0.533 55.600 56.048 0.142 0.000 1.231 173 H CB 1.216 31.047 29.762 0.115 0.000 1.508 173 H HN 0.694 nan 8.280 nan 0.000 0.517 174 M N 4.031 123.531 119.600 -0.167 0.000 2.227 174 M HA 0.227 4.721 4.480 0.023 0.000 0.335 174 M C -1.098 175.197 176.300 -0.008 0.000 1.053 174 M CA -0.575 54.742 55.300 0.028 0.000 0.973 174 M CB 1.372 34.100 32.600 0.215 0.000 1.623 174 M HN 0.642 nan 8.290 nan 0.000 0.434 175 H N 2.657 121.739 119.070 0.021 0.000 2.539 175 H HA 0.578 5.148 4.556 0.023 0.000 0.332 175 H C -1.895 173.486 175.328 0.088 0.000 1.031 175 H CA -0.521 55.610 56.048 0.140 0.000 1.206 175 H CB 0.825 30.704 29.762 0.195 0.000 1.446 175 H HN 0.525 nan 8.280 nan 0.000 0.496 176 F N 4.265 123.933 119.950 -0.470 0.000 2.443 176 F HA 0.208 4.749 4.527 0.023 0.000 0.335 176 F C 1.405 177.005 175.800 -0.334 0.000 1.104 176 F CA -0.853 57.014 58.000 -0.220 0.000 1.013 176 F CB 1.598 40.504 39.000 -0.157 0.000 1.136 176 F HN 0.511 nan 8.300 nan 0.000 0.470 177 K N 1.017 121.451 120.400 0.056 0.000 2.057 177 K HA -0.017 4.317 4.320 0.023 0.000 0.207 177 K C 0.216 176.857 176.600 0.069 0.000 1.049 177 K CA 1.255 57.586 56.287 0.074 0.000 0.931 177 K CB 0.023 32.588 32.500 0.110 0.000 0.714 177 K HN 0.528 nan 8.250 nan 0.000 0.440 178 S N -0.730 115.024 115.700 0.090 0.000 2.704 178 S HA 0.704 5.188 4.470 0.023 0.000 0.305 178 S C -1.009 173.607 174.600 0.026 0.000 1.107 178 S CA -0.576 57.655 58.200 0.052 0.000 0.993 178 S CB 1.547 64.770 63.200 0.038 0.000 1.110 178 S HN 0.393 nan 8.310 nan 0.000 0.534 179 A N 1.216 124.025 122.820 -0.018 0.000 2.565 179 A HA 0.269 4.603 4.320 0.023 0.000 0.237 179 A C 0.169 177.660 177.584 -0.154 0.000 1.053 179 A CA 0.017 52.004 52.037 -0.085 0.000 0.755 179 A CB -0.677 18.274 19.000 -0.081 0.000 0.980 179 A HN 0.702 nan 8.150 nan 0.000 0.506 180 I N 2.781 123.144 120.570 -0.344 0.000 2.815 180 I HA -0.061 4.123 4.170 0.023 0.000 0.291 180 I C 1.447 177.371 176.117 -0.321 0.000 1.209 180 I CA 0.144 61.103 61.300 -0.568 0.000 1.431 180 I CB 0.239 37.784 38.000 -0.758 0.000 1.351 180 I HN 0.715 nan 8.210 nan 0.000 0.585 181 H N 8.800 127.642 119.070 -0.380 0.000 3.173 181 H HA -0.044 4.526 4.556 0.023 0.000 0.311 181 H C -1.580 173.541 175.328 -0.345 0.000 0.972 181 H CA -0.703 55.069 56.048 -0.460 0.000 1.384 181 H CB 1.008 30.389 29.762 -0.636 0.000 1.349 181 H HN 0.366 nan 8.280 nan 0.000 0.582 182 P HA -0.143 nan 4.420 nan 0.000 0.225 182 P C 1.334 178.513 177.300 -0.201 0.000 1.148 182 P CA 1.293 64.167 63.100 -0.378 0.000 0.779 182 P CB 0.041 31.507 31.700 -0.391 0.000 0.780 183 S N -0.596 115.084 115.700 -0.033 0.000 2.469 183 S HA -0.083 4.401 4.470 0.023 0.000 0.238 183 S C 1.754 176.407 174.600 0.088 0.000 0.998 183 S CA 0.711 58.913 58.200 0.003 0.000 0.957 183 S CB -1.060 62.157 63.200 0.028 0.000 0.764 183 S HN -0.014 nan 8.310 nan 0.000 0.514 184 I N 0.747 121.331 120.570 0.024 0.000 3.226 184 I HA 0.247 4.431 4.170 0.023 0.000 0.277 184 I C 1.340 177.421 176.117 -0.060 0.000 1.243 184 I CA 0.532 61.819 61.300 -0.022 0.000 1.459 184 I CB -0.899 37.015 38.000 -0.143 0.000 1.093 184 I HN 0.366 nan 8.210 nan 0.000 0.453 185 L N 0.588 121.762 121.223 -0.082 0.000 2.965 185 L HA 0.184 4.538 4.340 0.023 0.000 0.254 185 L C 1.093 177.926 176.870 -0.061 0.000 1.220 185 L CA 0.006 54.795 54.840 -0.085 0.000 1.023 185 L CB 0.053 42.038 42.059 -0.122 0.000 1.355 185 L HN 0.084 nan 8.230 nan 0.000 0.545 186 Q N 0.422 120.197 119.800 -0.043 0.000 2.247 186 Q HA 0.131 4.485 4.340 0.023 0.000 0.205 186 Q C 0.109 176.098 176.000 -0.018 0.000 0.896 186 Q CA -0.086 55.695 55.803 -0.037 0.000 0.950 186 Q CB 0.118 28.829 28.738 -0.044 0.000 1.054 186 Q HN 0.371 nan 8.270 nan 0.000 0.482 187 N N -0.048 118.645 118.700 -0.012 0.000 2.747 187 N HA -0.157 4.597 4.740 0.023 0.000 0.249 187 N C 0.600 176.110 175.510 0.000 0.000 1.107 187 N CA 0.955 54.002 53.050 -0.004 0.000 0.707 187 N CB -1.287 37.197 38.487 -0.004 0.000 1.054 187 N HN 0.491 nan 8.380 nan 0.000 0.555 188 G N -0.739 108.064 108.800 0.005 0.000 3.233 188 G HA2 0.499 4.473 3.960 0.023 0.000 0.234 188 G HA3 0.499 4.473 3.960 0.023 0.000 0.234 188 G C 0.882 175.778 174.900 -0.007 0.000 1.137 188 G CA 0.863 45.971 45.100 0.013 0.000 0.763 188 G HN 0.791 nan 8.290 nan 0.000 0.549 189 G N 0.220 109.000 108.800 -0.033 0.000 2.498 189 G HA2 0.060 4.034 3.960 0.023 0.000 0.651 189 G HA3 0.060 4.034 3.960 0.023 0.000 0.651 189 G C -2.789 171.998 174.900 -0.187 0.000 1.284 189 G CA -0.486 44.565 45.100 -0.082 0.000 0.950 189 G HN 0.271 nan 8.290 nan 0.000 0.511 190 P HA 0.544 nan 4.420 nan 0.000 0.274 190 P C -0.367 176.462 177.300 -0.785 0.000 1.246 190 P CA -0.302 62.403 63.100 -0.658 0.000 0.795 190 P CB 1.042 31.995 31.700 -1.245 0.000 1.006 191 M N 1.092 120.239 119.600 -0.756 0.000 2.363 191 M HA 0.476 4.970 4.480 0.023 0.000 0.343 191 M C -1.396 174.299 176.300 -1.008 0.000 1.165 191 M CA -0.510 54.329 55.300 -0.768 0.000 1.046 191 M CB 0.395 32.740 32.600 -0.425 0.000 1.648 191 M HN 0.136 nan 8.290 nan 0.000 0.452 192 F N 2.933 122.476 119.950 -0.678 0.000 2.422 192 F HA 0.761 5.302 4.527 0.023 0.000 0.333 192 F C 0.126 175.509 175.800 -0.695 0.000 1.095 192 F CA -0.788 56.748 58.000 -0.774 0.000 1.038 192 F CB 1.614 39.812 39.000 -1.338 0.000 1.156 192 F HN 0.675 nan 8.300 nan 0.000 0.483 193 A N 3.789 126.501 122.820 -0.179 0.000 2.363 193 A HA 0.525 4.859 4.320 0.023 0.000 0.296 193 A C -1.406 176.212 177.584 0.057 0.000 1.237 193 A CA -0.487 51.482 52.037 -0.113 0.000 0.773 193 A CB 0.129 19.001 19.000 -0.213 0.000 1.153 193 A HN 0.665 nan 8.150 nan 0.000 0.473 194 F N 3.388 123.417 119.950 0.133 0.000 2.427 194 F HA 0.645 5.186 4.527 0.023 0.000 0.352 194 F C 0.428 176.248 175.800 0.033 0.000 1.100 194 F CA 0.130 58.217 58.000 0.144 0.000 1.191 194 F CB 0.652 39.806 39.000 0.257 0.000 1.128 194 F HN 0.584 nan 8.300 nan 0.000 0.533 195 R N 5.663 125.661 120.500 -0.838 0.000 2.725 195 R HA 0.612 4.966 4.340 0.023 0.000 0.277 195 R C -1.205 174.619 176.300 -0.793 0.000 0.987 195 R CA -1.216 54.498 56.100 -0.644 0.000 0.901 195 R CB 2.703 32.776 30.300 -0.377 0.000 1.207 195 R HN 0.797 nan 8.270 nan 0.000 0.463 196 R N -0.368 119.903 120.500 -0.382 0.000 2.740 196 R HA 0.686 5.040 4.340 0.023 0.000 0.273 196 R C -1.013 175.309 176.300 0.038 0.000 0.998 196 R CA -0.968 55.030 56.100 -0.170 0.000 0.900 196 R CB 1.671 31.948 30.300 -0.037 0.000 1.223 196 R HN 0.388 nan 8.270 nan 0.000 0.466 197 V N -1.956 117.995 119.914 0.061 0.000 2.914 197 V HA 0.627 4.761 4.120 0.023 0.000 0.314 197 V C -0.794 175.374 176.094 0.124 0.000 1.084 197 V CA -0.997 61.367 62.300 0.108 0.000 0.963 197 V CB 2.056 33.943 31.823 0.107 0.000 1.025 197 V HN 0.911 nan 8.190 nan 0.000 0.432 198 E N 1.721 121.992 120.200 0.119 0.000 2.165 198 E HA 0.546 4.910 4.350 0.023 0.000 0.266 198 E C -1.142 175.473 176.600 0.026 0.000 0.889 198 E CA -0.398 56.058 56.400 0.092 0.000 0.756 198 E CB 2.151 31.923 29.700 0.119 0.000 1.131 198 E HN 0.824 nan 8.360 nan 0.000 0.411 199 E N 1.809 121.996 120.200 -0.021 0.000 2.183 199 E HA 0.288 4.652 4.350 0.023 0.000 0.271 199 E C -1.045 175.396 176.600 -0.266 0.000 0.919 199 E CA -0.647 55.598 56.400 -0.259 0.000 0.781 199 E CB 1.389 30.881 29.700 -0.346 0.000 1.140 199 E HN 0.192 nan 8.360 nan 0.000 0.402 200 D N 1.953 122.138 120.400 -0.357 0.000 2.363 200 D HA 0.175 4.829 4.640 0.023 0.000 0.258 200 D C -1.396 174.861 176.300 -0.073 0.000 1.259 200 D CA -0.499 53.414 54.000 -0.144 0.000 0.921 200 D CB 0.076 40.853 40.800 -0.038 0.000 1.201 200 D HN 0.369 nan 8.370 nan 0.000 0.524 201 H N 0.054 119.061 119.070 -0.104 0.000 2.529 201 H HA 0.632 5.202 4.556 0.023 0.000 0.348 201 H C 0.374 175.635 175.328 -0.111 0.000 1.152 201 H CA -0.641 55.300 56.048 -0.179 0.000 1.202 201 H CB 1.886 31.379 29.762 -0.448 0.000 1.562 201 H HN 0.310 nan 8.280 nan 0.000 0.515 202 S N 0.708 116.423 115.700 0.025 0.000 2.823 202 S HA 0.162 4.646 4.470 0.023 0.000 0.316 202 S C 0.913 175.459 174.600 -0.090 0.000 1.116 202 S CA -0.662 57.528 58.200 -0.017 0.000 0.911 202 S CB 1.030 64.223 63.200 -0.012 0.000 1.276 202 S HN 0.648 nan 8.310 nan 0.000 0.565 203 N N 0.007 118.652 118.700 -0.093 0.000 2.550 203 N HA -0.022 4.732 4.740 0.023 0.000 0.186 203 N C 1.047 176.465 175.510 -0.154 0.000 1.110 203 N CA 1.367 54.327 53.050 -0.151 0.000 0.912 203 N CB -0.679 37.732 38.487 -0.126 0.000 0.968 203 N HN 0.810 nan 8.380 nan 0.000 0.448 204 T N -4.832 109.658 114.554 -0.107 0.000 2.969 204 T HA 0.256 4.620 4.350 0.023 0.000 0.258 204 T C -0.009 174.648 174.700 -0.071 0.000 0.962 204 T CA -0.375 61.674 62.100 -0.086 0.000 0.903 204 T CB 0.332 69.167 68.868 -0.055 0.000 1.177 204 T HN 0.095 nan 8.240 nan 0.000 0.511 205 E N 1.116 121.277 120.200 -0.065 0.000 2.265 205 E HA 0.578 4.942 4.350 0.023 0.000 0.262 205 E C -1.843 174.741 176.600 -0.026 0.000 0.889 205 E CA -0.704 55.674 56.400 -0.036 0.000 0.789 205 E CB 2.179 31.871 29.700 -0.013 0.000 1.221 205 E HN 0.105 nan 8.360 nan 0.000 0.414 206 L N 1.564 122.770 121.223 -0.028 0.000 2.342 206 L HA 0.771 5.125 4.340 0.023 0.000 0.271 206 L C 0.252 177.213 176.870 0.152 0.000 1.008 206 L CA -0.425 54.425 54.840 0.017 0.000 0.818 206 L CB 2.109 44.018 42.059 -0.251 0.000 1.296 206 L HN 0.604 nan 8.230 nan 0.000 0.427 207 G N 2.545 111.540 108.800 0.325 0.000 2.753 207 G HA2 0.703 4.677 3.960 0.023 0.000 0.297 207 G HA3 0.703 4.677 3.960 0.023 0.000 0.297 207 G C -1.541 173.427 174.900 0.113 0.000 1.430 207 G CA -0.399 44.791 45.100 0.151 0.000 1.040 207 G HN 0.676 nan 8.290 nan 0.000 0.530 208 I N -0.922 119.705 120.570 0.095 0.000 2.730 208 I HA 0.856 5.040 4.170 0.023 0.000 0.298 208 I C -1.219 174.905 176.117 0.012 0.000 1.089 208 I CA -1.434 59.906 61.300 0.066 0.000 1.041 208 I CB 2.558 40.641 38.000 0.139 0.000 1.235 208 I HN 0.231 nan 8.210 nan 0.000 0.423 209 V N 3.673 123.585 119.914 -0.004 0.000 2.409 209 V HA 0.473 4.607 4.120 0.023 0.000 0.291 209 V C -0.333 175.702 176.094 -0.098 0.000 1.020 209 V CA -0.337 61.913 62.300 -0.083 0.000 0.848 209 V CB 1.400 33.195 31.823 -0.046 0.000 0.990 209 V HN 0.879 nan 8.190 nan 0.000 0.430 210 E N 3.577 123.657 120.200 -0.201 0.000 2.212 210 E HA 0.586 4.950 4.350 0.023 0.000 0.268 210 E C -1.928 174.469 176.600 -0.339 0.000 0.902 210 E CA -0.619 55.705 56.400 -0.127 0.000 0.779 210 E CB 1.800 31.501 29.700 0.002 0.000 1.172 210 E HN 0.613 nan 8.360 nan 0.000 0.409 211 Y N 1.746 122.043 120.300 -0.005 0.000 2.393 211 Y HA 0.336 4.900 4.550 0.023 0.000 0.341 211 Y C -0.229 175.573 175.900 -0.164 0.000 0.988 211 Y CA -0.651 57.414 58.100 -0.060 0.000 1.078 211 Y CB 2.163 40.657 38.460 0.056 0.000 1.203 211 Y HN 0.398 nan 8.280 nan 0.000 0.453 212 Q N 3.419 123.109 119.800 -0.184 0.000 2.304 212 Q HA 0.427 4.782 4.340 0.023 0.000 0.270 212 Q C -1.644 174.166 176.000 -0.316 0.000 1.035 212 Q CA -0.837 54.874 55.803 -0.153 0.000 0.781 212 Q CB 2.338 31.060 28.738 -0.027 0.000 1.261 212 Q HN 0.636 nan 8.270 nan 0.000 0.444 213 H N 0.700 119.919 119.070 0.248 0.000 2.924 213 H HA 0.486 5.056 4.556 0.023 0.000 0.333 213 H C -0.935 174.493 175.328 0.167 0.000 0.979 213 H CA -0.449 55.725 56.048 0.209 0.000 1.326 213 H CB 1.654 31.558 29.762 0.238 0.000 1.600 213 H HN 0.760 nan 8.280 nan 0.000 0.520 214 A N 3.601 126.425 122.820 0.006 0.000 2.302 214 A HA 0.748 5.082 4.320 0.023 0.000 0.285 214 A C -0.651 176.893 177.584 -0.067 0.000 1.105 214 A CA -0.378 51.479 52.037 -0.300 0.000 0.816 214 A CB 0.260 18.523 19.000 -1.229 0.000 1.067 214 A HN 0.588 nan 8.150 nan 0.000 0.489 215 F N -1.183 118.636 119.950 -0.217 0.000 2.678 215 F HA 0.606 5.146 4.527 0.023 0.000 0.308 215 F C 0.214 175.961 175.800 -0.087 0.000 1.118 215 F CA -1.074 56.840 58.000 -0.142 0.000 0.959 215 F CB 1.134 40.100 39.000 -0.058 0.000 1.305 215 F HN 0.361 nan 8.300 nan 0.000 0.443 216 K N 0.428 120.834 120.400 0.010 0.000 2.166 216 K HA 0.245 4.579 4.320 0.023 0.000 0.201 216 K C -0.074 176.719 176.600 0.321 0.000 1.052 216 K CA 0.939 57.245 56.287 0.032 0.000 0.969 216 K CB 0.162 32.613 32.500 -0.081 0.000 0.761 216 K HN 0.819 nan 8.250 nan 0.000 0.459 217 T N 2.625 117.397 114.554 0.363 0.000 2.909 217 T HA 0.378 4.742 4.350 0.023 0.000 0.299 217 T C -2.529 172.250 174.700 0.132 0.000 1.073 217 T CA -1.392 60.878 62.100 0.282 0.000 0.999 217 T CB 2.556 71.492 68.868 0.115 0.000 1.098 217 T HN -0.036 nan 8.240 nan 0.000 0.477 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 62.846 63.100 -0.423 0.000 0.800 218 P CB 0.000 31.412 31.700 -0.480 0.000 0.726