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 2p8e_1_B DATA FIRST_RESID 4 DATA SEQUENCE FLDKPKTEKH NAHGAGNGLR YGLSSMQGWR VEMEDAHTAV VGIPHGLEDW DATA SEQUENCE SFFAVYDGHA GSRVANYCST HLLEHITTNE DFRXXXXXXX XXXXSVENVK DATA SEQUENCE NGIRTGFLKI DEYMRNFSDL RNGMDRSGST AVGVMISPKH IYFINCGDSR DATA SEQUENCE AVLYRNGQVC FSTQDHKPCN PREKERIQNA GGSVMIQRVN GSLAVSRALG DATA SEQUENCE DYDYKCVDGK GPTEQLVSPE PEVYEILRAE EDEFIILAXD GIWDVMSNEE DATA SEQUENCE LCEYVKSRLE VSDDLENVCN WVVDTCLHKG SRDNMSIVLV CF 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.908 175.800 0.180 0.000 0.967 4 F CA 0.000 58.093 58.000 0.156 0.000 1.383 4 F CB 0.000 39.073 39.000 0.122 0.000 1.145 5 L N 1.763 123.262 121.223 0.460 0.000 2.476 5 L HA 0.289 4.628 4.340 -0.000 0.000 0.255 5 L C 0.747 177.846 176.870 0.383 0.000 1.218 5 L CA -0.102 54.927 54.840 0.314 0.000 0.819 5 L CB 0.433 42.611 42.059 0.198 0.000 1.119 5 L HN 0.643 nan 8.230 nan 0.000 0.485 6 D N -0.548 119.995 120.400 0.239 0.000 2.144 6 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 6 D C -0.139 176.334 176.300 0.287 0.000 0.984 6 D CA 1.512 55.651 54.000 0.231 0.000 0.834 6 D CB 0.025 40.900 40.800 0.125 0.000 0.955 6 D HN 0.330 nan 8.370 nan 0.000 0.465 7 K N -0.191 120.266 120.400 0.095 0.000 2.502 7 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 7 K C -2.792 173.497 176.600 -0.518 0.000 0.938 7 K CA -1.985 54.170 56.287 -0.221 0.000 0.819 7 K CB 2.852 35.275 32.500 -0.129 0.000 1.333 7 K HN -0.149 nan 8.250 nan 0.000 0.434 8 P HA 0.100 nan 4.420 nan 0.000 0.275 8 P C -1.110 175.955 177.300 -0.392 0.000 1.228 8 P CA -0.332 62.238 63.100 -0.883 0.000 0.786 8 P CB 0.652 31.581 31.700 -1.285 0.000 0.927 9 K N 1.488 121.756 120.400 -0.220 0.000 2.262 9 K HA 0.127 4.447 4.320 -0.000 0.000 0.288 9 K C 1.009 177.544 176.600 -0.110 0.000 1.090 9 K CA 0.142 56.359 56.287 -0.117 0.000 0.918 9 K CB 0.008 32.481 32.500 -0.045 0.000 1.139 9 K HN 0.503 nan 8.250 nan 0.000 0.462 10 T N -0.968 113.521 114.554 -0.108 0.000 3.107 10 T HA -0.015 4.335 4.350 -0.000 0.000 0.249 10 T C 0.610 175.296 174.700 -0.022 0.000 1.096 10 T CA -0.309 61.746 62.100 -0.074 0.000 1.012 10 T CB 0.064 68.885 68.868 -0.078 0.000 0.977 10 T HN 0.510 nan 8.240 nan 0.000 0.527 11 E N 2.116 122.307 120.200 -0.014 0.000 2.465 11 E HA 0.039 4.389 4.350 -0.000 0.000 0.260 11 E C -0.361 176.258 176.600 0.031 0.000 0.980 11 E CA 0.052 56.458 56.400 0.011 0.000 0.927 11 E CB 0.431 30.140 29.700 0.015 0.000 0.934 11 E HN 0.214 nan 8.360 nan 0.000 0.459 12 K N 3.042 123.465 120.400 0.038 0.000 2.118 12 K HA 0.248 4.568 4.320 -0.000 0.000 0.254 12 K C -0.608 176.052 176.600 0.100 0.000 0.961 12 K CA -0.826 55.492 56.287 0.051 0.000 0.876 12 K CB 1.396 33.904 32.500 0.013 0.000 1.077 12 K HN 0.552 nan 8.250 nan 0.000 0.440 13 H N 0.786 119.871 119.070 0.024 0.000 2.469 13 H HA 0.409 4.965 4.556 0.000 0.000 0.342 13 H C -1.158 174.180 175.328 0.017 0.000 1.115 13 H CA -0.363 55.706 56.048 0.035 0.000 1.204 13 H CB 0.821 30.628 29.762 0.075 0.000 1.492 13 H HN 0.561 nan 8.280 nan 0.000 0.499 14 N N 2.407 120.734 118.700 -0.622 0.000 2.265 14 N HA 0.740 5.480 4.740 -0.000 0.000 0.300 14 N C -1.651 173.562 175.510 -0.494 0.000 1.148 14 N CA -0.665 52.124 53.050 -0.435 0.000 0.772 14 N CB 2.285 40.646 38.487 -0.210 0.000 1.434 14 N HN 0.732 nan 8.380 nan 0.000 0.481 15 A N 0.700 123.355 122.820 -0.274 0.000 2.594 15 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 15 A C -1.737 175.768 177.584 -0.131 0.000 1.105 15 A CA -0.621 51.311 52.037 -0.175 0.000 0.694 15 A CB 1.374 20.368 19.000 -0.010 0.000 1.291 15 A HN 0.855 nan 8.150 nan 0.000 0.410 16 H N -0.975 117.940 119.070 -0.258 0.000 3.014 16 H HA 0.810 5.366 4.556 -0.000 0.000 0.337 16 H C -0.459 174.376 175.328 -0.821 0.000 1.320 16 H CA -0.485 55.178 56.048 -0.642 0.000 1.128 16 H CB 1.441 30.956 29.762 -0.412 0.000 1.862 16 H HN 1.692 nan 8.280 nan 0.000 0.536 17 G N -0.574 107.636 108.800 -0.984 0.000 2.523 17 G HA2 0.638 4.598 3.960 -0.000 0.000 0.291 17 G HA3 0.638 4.598 3.960 -0.000 0.000 0.291 17 G C -2.050 172.743 174.900 -0.177 0.000 1.450 17 G CA -0.266 44.568 45.100 -0.443 0.000 0.790 17 G HN 0.929 nan 8.290 nan 0.000 0.496 18 A N -1.232 121.616 122.820 0.048 0.000 2.574 18 A HA 1.137 5.457 4.320 -0.000 0.000 0.297 18 A C -0.073 177.585 177.584 0.124 0.000 1.062 18 A CA 0.217 52.303 52.037 0.083 0.000 0.686 18 A CB 1.780 20.795 19.000 0.025 0.000 1.285 18 A HN 2.660 nan 8.150 nan 0.000 0.403 19 G N 0.361 109.240 108.800 0.132 0.000 2.347 19 G HA2 0.447 4.407 3.960 -0.000 0.000 0.303 19 G HA3 0.447 4.407 3.960 -0.000 0.000 0.303 19 G C -0.534 174.446 174.900 0.133 0.000 1.481 19 G CA 0.024 45.196 45.100 0.121 0.000 0.914 19 G HN 1.497 nan 8.290 nan 0.000 0.638 20 N N -0.885 117.885 118.700 0.116 0.000 2.708 20 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 20 N C 1.577 177.162 175.510 0.125 0.000 1.097 20 N CA 2.818 55.940 53.050 0.121 0.000 0.710 20 N CB -1.088 37.484 38.487 0.142 0.000 1.032 20 N HN 2.516 nan 8.380 nan 0.000 0.551 21 G N -1.483 107.381 108.800 0.108 0.000 2.179 21 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 21 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 21 G C -0.036 174.935 174.900 0.119 0.000 1.010 21 G CA 0.860 46.026 45.100 0.110 0.000 0.736 21 G HN 0.498 nan 8.290 nan 0.000 0.513 22 L N -1.675 119.607 121.223 0.098 0.000 2.323 22 L HA 0.846 5.186 4.340 -0.000 0.000 0.265 22 L C 0.475 177.376 176.870 0.052 0.000 1.012 22 L CA -1.285 53.575 54.840 0.033 0.000 0.820 22 L CB 2.011 44.087 42.059 0.029 0.000 1.334 22 L HN 0.041 nan 8.230 nan 0.000 0.427 23 R N 0.622 121.117 120.500 -0.008 0.000 2.628 23 R HA 0.568 4.908 4.340 -0.000 0.000 0.288 23 R C -1.772 174.513 176.300 -0.025 0.000 0.980 23 R CA -0.766 55.322 56.100 -0.020 0.000 0.891 23 R CB 2.629 32.888 30.300 -0.069 0.000 1.188 23 R HN 0.591 nan 8.270 nan 0.000 0.450 24 Y N -1.196 119.049 120.300 -0.093 0.000 2.576 24 Y HA 0.894 5.444 4.550 -0.000 0.000 0.346 24 Y C -0.485 175.361 175.900 -0.090 0.000 1.018 24 Y CA -1.146 56.847 58.100 -0.179 0.000 1.050 24 Y CB 1.936 40.237 38.460 -0.265 0.000 1.280 24 Y HN 0.636 nan 8.280 nan 0.000 0.474 25 G N 1.423 110.206 108.800 -0.029 0.000 2.642 25 G HA2 0.707 4.667 3.960 -0.000 0.000 0.293 25 G HA3 0.707 4.667 3.960 -0.000 0.000 0.293 25 G C -2.099 172.815 174.900 0.022 0.000 1.341 25 G CA -1.014 44.053 45.100 -0.054 0.000 0.916 25 G HN 1.127 nan 8.290 nan 0.000 0.474 26 L N -1.722 119.480 121.223 -0.035 0.000 2.469 26 L HA 0.957 5.297 4.340 -0.000 0.000 0.256 26 L C -0.445 176.338 176.870 -0.145 0.000 1.006 26 L CA -1.083 53.694 54.840 -0.104 0.000 0.832 26 L CB 1.898 43.857 42.059 -0.166 0.000 1.421 26 L HN 0.655 nan 8.230 nan 0.000 0.410 27 S N 0.163 115.789 115.700 -0.124 0.000 2.548 27 S HA 0.893 5.363 4.470 -0.000 0.000 0.276 27 S C -1.019 173.565 174.600 -0.026 0.000 1.129 27 S CA 0.153 58.301 58.200 -0.086 0.000 0.931 27 S CB 1.371 64.527 63.200 -0.073 0.000 1.068 27 S HN 1.371 nan 8.310 nan 0.000 0.480 28 S N 4.571 120.300 115.700 0.049 0.000 2.526 28 S HA 0.828 5.298 4.470 -0.000 0.000 0.293 28 S C -0.693 173.967 174.600 0.101 0.000 1.092 28 S CA -0.782 57.483 58.200 0.108 0.000 0.980 28 S CB 1.607 64.933 63.200 0.210 0.000 1.048 28 S HN 0.856 nan 8.310 nan 0.000 0.483 29 M N 2.375 122.023 119.600 0.081 0.000 2.378 29 M HA 0.341 4.821 4.480 -0.000 0.000 0.289 29 M C 0.461 176.801 176.300 0.066 0.000 1.136 29 M CA -0.524 54.813 55.300 0.062 0.000 0.917 29 M CB 2.265 34.887 32.600 0.037 0.000 1.669 29 M HN 1.009 nan 8.290 nan 0.000 0.461 30 Q N 2.873 122.707 119.800 0.056 0.000 2.123 30 Q HA 0.147 4.487 4.340 -0.000 0.000 0.199 30 Q C 0.883 176.926 176.000 0.072 0.000 0.966 30 Q CA 1.935 57.778 55.803 0.066 0.000 0.845 30 Q CB 0.093 28.863 28.738 0.053 0.000 0.907 30 Q HN 1.077 nan 8.270 nan 0.000 0.439 31 G N -0.351 108.457 108.800 0.014 0.000 2.527 31 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 31 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 31 G C -0.026 174.863 174.900 -0.019 0.000 1.175 31 G CA 0.192 45.275 45.100 -0.027 0.000 0.962 31 G HN 0.562 nan 8.290 nan 0.000 0.560 32 W N 1.801 123.153 121.300 0.087 0.000 2.678 32 W HA 0.274 4.934 4.660 -0.000 0.000 0.256 32 W C 1.924 178.622 176.519 0.297 0.000 1.280 32 W CA 0.252 57.674 57.345 0.129 0.000 1.345 32 W CB 0.142 29.597 29.460 -0.009 0.000 1.118 32 W HN 0.209 nan 8.180 nan 0.000 0.629 33 R N 0.942 121.719 120.500 0.461 0.000 2.594 33 R HA 0.023 4.363 4.340 -0.000 0.000 0.272 33 R C 1.338 177.758 176.300 0.201 0.000 1.074 33 R CA 0.288 56.586 56.100 0.331 0.000 1.105 33 R CB 0.845 31.284 30.300 0.231 0.000 1.008 33 R HN 0.084 nan 8.270 nan 0.000 0.472 34 V N -1.368 118.622 119.914 0.126 0.000 2.809 34 V HA 0.014 4.134 4.120 -0.000 0.000 0.256 34 V C 0.603 176.735 176.094 0.064 0.000 1.080 34 V CA 1.240 63.591 62.300 0.085 0.000 1.102 34 V CB -0.264 31.588 31.823 0.049 0.000 0.705 34 V HN 0.500 nan 8.190 nan 0.000 0.475 35 E N -0.017 120.222 120.200 0.065 0.000 2.378 35 E HA 0.624 4.974 4.350 -0.000 0.000 0.265 35 E C -1.196 175.446 176.600 0.069 0.000 0.932 35 E CA -1.007 55.426 56.400 0.056 0.000 0.795 35 E CB 2.165 31.891 29.700 0.044 0.000 1.296 35 E HN 0.263 nan 8.360 nan 0.000 0.438 36 M N 1.314 120.949 119.600 0.058 0.000 2.181 36 M HA 0.220 4.700 4.480 -0.000 0.000 0.323 36 M C -0.590 175.747 176.300 0.061 0.000 1.004 36 M CA 0.177 55.516 55.300 0.066 0.000 0.941 36 M CB 0.788 33.421 32.600 0.056 0.000 1.579 36 M HN 0.444 nan 8.290 nan 0.000 0.427 37 E N 1.674 121.920 120.200 0.077 0.000 2.810 37 E HA 0.181 4.531 4.350 -0.000 0.000 0.214 37 E C -0.881 175.772 176.600 0.089 0.000 0.980 37 E CA -0.195 56.247 56.400 0.069 0.000 1.159 37 E CB 0.702 30.443 29.700 0.069 0.000 1.047 37 E HN 0.629 nan 8.360 nan 0.000 0.484 38 D N 0.954 121.419 120.400 0.109 0.000 2.294 38 D HA 0.594 5.234 4.640 -0.000 0.000 0.250 38 D C -0.340 176.049 176.300 0.148 0.000 1.058 38 D CA -0.130 53.959 54.000 0.148 0.000 0.950 38 D CB 1.601 42.497 40.800 0.161 0.000 1.158 38 D HN 0.145 nan 8.370 nan 0.000 0.453 39 A N 0.867 123.815 122.820 0.214 0.000 2.583 39 A HA 0.783 5.103 4.320 -0.000 0.000 0.289 39 A C -1.369 176.423 177.584 0.347 0.000 1.151 39 A CA -0.695 51.441 52.037 0.166 0.000 0.695 39 A CB 1.703 20.750 19.000 0.080 0.000 1.290 39 A HN 0.784 nan 8.150 nan 0.000 0.419 40 H N -1.624 117.655 119.070 0.348 0.000 2.981 40 H HA 0.770 5.326 4.556 -0.000 0.000 0.327 40 H C -1.761 173.747 175.328 0.299 0.000 1.342 40 H CA -0.525 55.699 56.048 0.294 0.000 1.123 40 H CB 1.236 31.087 29.762 0.147 0.000 1.851 40 H HN 0.545 nan 8.280 nan 0.000 0.531 41 T N 0.879 115.653 114.554 0.366 0.000 2.881 41 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 41 T C -0.818 173.931 174.700 0.083 0.000 1.000 41 T CA -0.398 61.845 62.100 0.239 0.000 0.978 41 T CB 1.389 70.449 68.868 0.319 0.000 0.997 41 T HN 0.818 nan 8.240 nan 0.000 0.443 42 A N 2.772 125.605 122.820 0.022 0.000 2.522 42 A HA 0.705 5.025 4.320 -0.000 0.000 0.285 42 A C -0.938 176.442 177.584 -0.340 0.000 1.198 42 A CA -0.566 51.311 52.037 -0.267 0.000 0.742 42 A CB 0.800 19.610 19.000 -0.316 0.000 1.176 42 A HN 0.658 nan 8.150 nan 0.000 0.444 43 V N 3.246 122.837 119.914 -0.539 0.000 2.407 43 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 43 V C -0.427 175.452 176.094 -0.358 0.000 1.018 43 V CA -0.532 61.598 62.300 -0.284 0.000 0.842 43 V CB 1.702 33.471 31.823 -0.089 0.000 0.996 43 V HN 0.603 nan 8.190 nan 0.000 0.426 44 V N 3.914 123.756 119.914 -0.120 0.000 2.311 44 V HA 0.804 4.924 4.120 -0.000 0.000 0.275 44 V C 0.689 176.815 176.094 0.052 0.000 1.022 44 V CA 0.208 62.517 62.300 0.014 0.000 0.830 44 V CB 0.868 32.805 31.823 0.189 0.000 1.012 44 V HN 1.246 nan 8.190 nan 0.000 0.452 45 G N 5.557 114.399 108.800 0.069 0.000 2.830 45 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.298 45 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.298 45 G C -0.554 174.363 174.900 0.027 0.000 1.031 45 G CA -0.788 44.356 45.100 0.073 0.000 1.179 45 G HN 0.668 nan 8.290 nan 0.000 0.527 46 I N 3.402 123.999 120.570 0.044 0.000 2.533 46 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 46 I C -1.269 174.805 176.117 -0.070 0.000 1.109 46 I CA -1.718 59.566 61.300 -0.027 0.000 1.412 46 I CB 0.814 38.787 38.000 -0.045 0.000 1.396 46 I HN 0.197 nan 8.210 nan 0.000 0.543 47 P HA 0.055 nan 4.420 nan 0.000 0.273 47 P C -0.612 176.570 177.300 -0.197 0.000 1.250 47 P CA 0.058 63.000 63.100 -0.262 0.000 0.793 47 P CB 0.301 31.716 31.700 -0.474 0.000 1.011 48 H N -0.527 118.507 119.070 -0.060 0.000 2.882 48 H HA -0.158 4.398 4.556 -0.000 0.000 0.314 48 H C 1.075 176.362 175.328 -0.068 0.000 1.270 48 H CA 1.189 57.199 56.048 -0.065 0.000 1.165 48 H CB -2.079 27.633 29.762 -0.084 0.000 1.436 48 H HN 0.911 nan 8.280 nan 0.000 0.431 49 G N -0.665 108.142 108.800 0.011 0.000 2.231 49 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.206 49 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.206 49 G C 0.533 175.413 174.900 -0.035 0.000 0.996 49 G CA 0.070 45.168 45.100 -0.003 0.000 0.645 49 G HN 0.377 nan 8.290 nan 0.000 0.498 50 L N 0.926 122.109 121.223 -0.068 0.000 3.209 50 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 50 L C 1.492 178.418 176.870 0.093 0.000 1.301 50 L CA -0.334 54.436 54.840 -0.117 0.000 1.004 50 L CB 0.880 42.708 42.059 -0.385 0.000 1.402 50 L HN 0.027 nan 8.230 nan 0.000 0.577 51 E N 0.683 120.946 120.200 0.105 0.000 2.204 51 E HA -0.201 4.148 4.350 -0.000 0.000 0.195 51 E C 1.193 177.906 176.600 0.189 0.000 0.990 51 E CA 1.296 57.763 56.400 0.113 0.000 0.821 51 E CB -0.031 29.710 29.700 0.068 0.000 0.750 51 E HN 0.531 nan 8.360 nan 0.000 0.477 52 D N -1.322 119.247 120.400 0.283 0.000 2.325 52 D HA -0.034 4.606 4.640 -0.000 0.000 0.225 52 D C -0.436 176.056 176.300 0.321 0.000 1.096 52 D CA -0.179 53.979 54.000 0.264 0.000 0.844 52 D CB -0.404 40.522 40.800 0.209 0.000 0.925 52 D HN 0.063 nan 8.370 nan 0.000 0.513 53 W N 0.499 121.857 121.300 0.097 0.000 2.576 53 W HA 0.650 5.310 4.660 -0.000 0.000 0.360 53 W C 0.115 176.684 176.519 0.083 0.000 1.109 53 W CA -0.711 56.706 57.345 0.121 0.000 1.237 53 W CB 1.545 31.084 29.460 0.131 0.000 1.369 53 W HN -0.357 nan 8.180 nan 0.000 0.609 54 S N 0.912 116.807 115.700 0.326 0.000 2.595 54 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 54 S C -2.064 172.592 174.600 0.093 0.000 1.117 54 S CA -0.662 57.595 58.200 0.096 0.000 0.873 54 S CB 2.062 65.308 63.200 0.077 0.000 1.108 54 S HN 0.234 nan 8.310 nan 0.000 0.477 55 F N 1.806 121.468 119.950 -0.479 0.000 2.588 55 F HA 0.750 5.277 4.527 -0.000 0.000 0.314 55 F C -2.373 173.006 175.800 -0.703 0.000 1.134 55 F CA -1.035 56.766 58.000 -0.331 0.000 0.961 55 F CB 0.877 39.793 39.000 -0.139 0.000 1.239 55 F HN 0.544 nan 8.300 nan 0.000 0.448 56 F N 4.228 123.735 119.950 -0.739 0.000 2.569 56 F HA 0.868 5.395 4.527 -0.000 0.000 0.312 56 F C -0.289 175.032 175.800 -0.798 0.000 1.109 56 F CA -0.770 56.859 58.000 -0.619 0.000 0.919 56 F CB 2.174 40.959 39.000 -0.358 0.000 1.211 56 F HN 0.716 nan 8.300 nan 0.000 0.446 57 A N 1.546 124.108 122.820 -0.430 0.000 2.594 57 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 57 A C -2.036 175.316 177.584 -0.387 0.000 1.071 57 A CA -0.775 50.967 52.037 -0.490 0.000 0.685 57 A CB 1.687 20.287 19.000 -0.667 0.000 1.285 57 A HN 0.515 nan 8.150 nan 0.000 0.405 58 V N 1.108 120.766 119.914 -0.428 0.000 2.604 58 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 58 V C -1.615 174.250 176.094 -0.381 0.000 1.043 58 V CA -0.395 61.753 62.300 -0.254 0.000 0.888 58 V CB 1.559 33.377 31.823 -0.008 0.000 0.995 58 V HN 0.759 nan 8.190 nan 0.000 0.429 59 Y N 1.587 121.978 120.300 0.152 0.000 2.326 59 Y HA 0.486 5.036 4.550 0.000 0.000 0.329 59 Y C -0.215 175.756 175.900 0.118 0.000 0.973 59 Y CA -0.980 57.200 58.100 0.133 0.000 1.162 59 Y CB 1.534 40.058 38.460 0.106 0.000 1.147 59 Y HN 0.552 nan 8.280 nan 0.000 0.456 60 D N 2.993 123.539 120.400 0.243 0.000 2.467 60 D HA 0.280 4.920 4.640 -0.000 0.000 0.220 60 D C 0.334 176.712 176.300 0.131 0.000 1.103 60 D CA -0.055 54.059 54.000 0.190 0.000 0.886 60 D CB 0.739 41.659 40.800 0.200 0.000 1.025 60 D HN 0.798 nan 8.370 nan 0.000 0.514 61 G N 2.729 111.578 108.800 0.081 0.000 2.569 61 G HA2 0.392 4.352 3.960 -0.000 0.000 0.249 61 G HA3 0.392 4.352 3.960 -0.000 0.000 0.249 61 G C -0.254 174.624 174.900 -0.036 0.000 1.216 61 G CA -0.372 44.694 45.100 -0.056 0.000 0.845 61 G HN 0.703 nan 8.290 nan 0.000 0.568 62 H N -1.556 117.566 119.070 0.086 0.000 3.012 62 H HA 0.525 5.081 4.556 -0.000 0.000 0.367 62 H C 0.298 175.665 175.328 0.065 0.000 1.211 62 H CA -0.600 55.490 56.048 0.071 0.000 1.139 62 H CB 1.236 31.036 29.762 0.064 0.000 1.838 62 H HN 1.494 nan 8.280 nan 0.000 0.550 63 A N 0.668 123.612 122.820 0.206 0.000 2.832 63 A HA 0.025 4.345 4.320 -0.000 0.000 0.280 63 A C 1.033 178.669 177.584 0.087 0.000 1.464 63 A CA 1.738 53.858 52.037 0.138 0.000 0.804 63 A CB -1.924 17.181 19.000 0.175 0.000 1.020 63 A HN 2.305 nan 8.150 nan 0.000 0.563 64 G N -3.494 105.344 108.800 0.064 0.000 2.340 64 G HA2 0.480 4.440 3.960 -0.000 0.000 0.527 64 G HA3 0.480 4.440 3.960 -0.000 0.000 0.527 64 G C 0.348 175.261 174.900 0.022 0.000 1.381 64 G CA 0.504 45.626 45.100 0.037 0.000 1.001 64 G HN 1.841 nan 8.290 nan 0.000 0.626 65 S N -0.705 115.003 115.700 0.013 0.000 2.524 65 S HA 0.131 4.601 4.470 -0.000 0.000 0.215 65 S C 1.810 176.414 174.600 0.007 0.000 0.986 65 S CA 0.862 59.069 58.200 0.012 0.000 0.911 65 S CB 0.414 63.620 63.200 0.011 0.000 0.805 65 S HN 0.827 nan 8.310 nan 0.000 0.501 66 R N 1.479 121.974 120.500 -0.009 0.000 2.083 66 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 66 R C 1.773 178.123 176.300 0.083 0.000 1.137 66 R CA 1.858 57.928 56.100 -0.049 0.000 0.951 66 R CB -0.641 29.562 30.300 -0.162 0.000 0.851 66 R HN 0.344 nan 8.270 nan 0.000 0.434 67 V N 0.696 120.697 119.914 0.145 0.000 2.307 67 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 67 V C 2.433 178.591 176.094 0.107 0.000 1.045 67 V CA 1.847 64.272 62.300 0.208 0.000 1.024 67 V CB -0.698 31.204 31.823 0.131 0.000 0.651 67 V HN 0.565 nan 8.190 nan 0.000 0.449 68 A N 0.535 123.376 122.820 0.035 0.000 1.883 68 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 68 A C 2.054 179.591 177.584 -0.079 0.000 1.186 68 A CA 2.235 54.267 52.037 -0.009 0.000 0.624 68 A CB -0.768 18.264 19.000 0.053 0.000 0.822 68 A HN 0.586 nan 8.150 nan 0.000 0.444 69 N N -1.508 117.190 118.700 -0.003 0.000 2.104 69 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 69 N C 1.559 177.091 175.510 0.038 0.000 1.024 69 N CA 1.755 54.801 53.050 -0.005 0.000 0.853 69 N CB -0.630 37.867 38.487 0.017 0.000 1.008 69 N HN 0.665 nan 8.380 nan 0.000 0.424 70 Y N 0.981 121.295 120.300 0.024 0.000 2.220 70 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 70 Y C 2.402 178.362 175.900 0.099 0.000 1.129 70 Y CA 0.957 59.144 58.100 0.145 0.000 1.161 70 Y CB -0.455 38.163 38.460 0.262 0.000 0.997 70 Y HN 0.047 nan 8.280 nan 0.000 0.522 71 C N -0.034 119.232 119.300 -0.056 0.000 2.413 71 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 71 C C 3.106 177.764 174.990 -0.554 0.000 1.248 71 C CA 1.648 60.461 59.018 -0.341 0.000 1.742 71 C CB -1.576 25.817 27.740 -0.578 0.000 2.017 71 C HN 0.783 nan 8.230 nan 0.000 0.481 72 S N 0.885 116.185 115.700 -0.666 0.000 2.419 72 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 72 S C 1.430 175.933 174.600 -0.161 0.000 1.019 72 S CA 2.102 60.059 58.200 -0.405 0.000 0.982 72 S CB -0.816 62.255 63.200 -0.214 0.000 0.789 72 S HN 0.775 nan 8.310 nan 0.000 0.490 73 T N -2.987 111.420 114.554 -0.245 0.000 3.044 73 T HA 0.406 4.756 4.350 -0.000 0.000 0.260 73 T C 0.680 174.927 174.700 -0.756 0.000 1.019 73 T CA -0.062 61.795 62.100 -0.405 0.000 0.921 73 T CB -0.141 68.476 68.868 -0.418 0.000 1.053 73 T HN 0.598 nan 8.240 nan 0.000 0.533 74 H N -0.924 117.934 119.070 -0.353 0.000 3.583 74 H HA 0.450 5.006 4.556 -0.000 0.000 0.251 74 H C 1.416 176.674 175.328 -0.117 0.000 1.060 74 H CA -0.289 55.567 56.048 -0.319 0.000 1.159 74 H CB 0.235 29.626 29.762 -0.618 0.000 1.496 74 H HN 0.080 nan 8.280 nan 0.000 0.540 75 L N 0.782 121.986 121.223 -0.033 0.000 2.012 75 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 75 L C 1.971 178.750 176.870 -0.152 0.000 1.073 75 L CA 1.350 56.157 54.840 -0.054 0.000 0.748 75 L CB -0.614 41.430 42.059 -0.024 0.000 0.891 75 L HN 0.298 nan 8.230 nan 0.000 0.431 76 L N -0.106 120.962 121.223 -0.258 0.000 2.013 76 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 76 L C 2.423 179.052 176.870 -0.402 0.000 1.073 76 L CA 1.985 56.501 54.840 -0.540 0.000 0.753 76 L CB -0.843 40.895 42.059 -0.535 0.000 0.890 76 L HN 0.428 nan 8.230 nan 0.000 0.432 77 E N -1.500 118.527 120.200 -0.288 0.000 2.085 77 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 77 E C 2.092 178.513 176.600 -0.299 0.000 0.994 77 E CA 1.668 57.894 56.400 -0.290 0.000 0.801 77 E CB -0.251 29.284 29.700 -0.274 0.000 0.743 77 E HN 0.652 nan 8.360 nan 0.000 0.453 78 H N -0.111 118.836 119.070 -0.206 0.000 2.421 78 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 78 H C 1.955 177.178 175.328 -0.175 0.000 1.087 78 H CA 1.296 57.249 56.048 -0.157 0.000 1.330 78 H CB 0.123 29.819 29.762 -0.110 0.000 1.388 78 H HN 0.120 nan 8.280 nan 0.000 0.526 79 I N -0.299 120.182 120.570 -0.148 0.000 2.233 79 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 79 I C 2.432 178.223 176.117 -0.543 0.000 1.093 79 I CA 1.650 62.804 61.300 -0.244 0.000 1.380 79 I CB -0.249 37.568 38.000 -0.304 0.000 1.067 79 I HN 0.413 nan 8.210 nan 0.000 0.413 80 T N -3.047 111.068 114.554 -0.732 0.000 3.043 80 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 80 T C 1.613 176.028 174.700 -0.476 0.000 1.094 80 T CA 1.178 62.640 62.100 -1.064 0.000 1.127 80 T CB -0.594 67.783 68.868 -0.818 0.000 0.905 80 T HN 0.418 nan 8.240 nan 0.000 0.490 81 T N 0.090 114.463 114.554 -0.301 0.000 3.086 81 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 81 T C 0.571 175.217 174.700 -0.091 0.000 1.074 81 T CA -0.393 61.600 62.100 -0.178 0.000 0.988 81 T CB -0.745 67.997 68.868 -0.210 0.000 0.988 81 T HN 0.661 nan 8.240 nan 0.000 0.530 82 N N 1.578 120.248 118.700 -0.049 0.000 2.424 82 N HA 0.120 4.859 4.740 -0.000 0.000 0.257 82 N C 0.993 176.535 175.510 0.052 0.000 1.250 82 N CA -0.316 52.742 53.050 0.013 0.000 0.946 82 N CB 0.734 39.249 38.487 0.047 0.000 1.175 82 N HN 0.440 nan 8.380 nan 0.000 0.477 83 E N -0.591 119.631 120.200 0.037 0.000 2.265 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 83 E C 0.215 176.840 176.600 0.041 0.000 0.996 83 E CA 1.228 57.647 56.400 0.032 0.000 0.832 83 E CB -0.163 29.548 29.700 0.018 0.000 0.756 83 E HN 0.588 nan 8.360 nan 0.000 0.491 84 D N 0.055 120.493 120.400 0.063 0.000 2.137 84 D HA -0.085 4.554 4.640 -0.000 0.000 0.202 84 D C 1.525 177.858 176.300 0.056 0.000 0.970 84 D CA 0.725 54.757 54.000 0.054 0.000 0.837 84 D CB -0.299 40.540 40.800 0.065 0.000 0.981 84 D HN 0.227 nan 8.370 nan 0.000 0.475 85 F N 1.726 121.649 119.950 -0.046 0.000 2.146 85 F HA -0.030 4.497 4.527 0.000 0.000 0.298 85 F C 1.381 177.129 175.800 -0.085 0.000 1.096 85 F CA 0.984 58.936 58.000 -0.080 0.000 1.275 85 F CB 0.264 39.197 39.000 -0.110 0.000 1.008 85 F HN -0.289 nan 8.300 nan 0.000 0.480 99 V N 1.930 121.859 119.914 0.026 0.000 2.252 99 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 99 V C 2.772 178.885 176.094 0.033 0.000 1.056 99 V CA 2.619 64.947 62.300 0.047 0.000 1.022 99 V CB -1.061 30.711 31.823 -0.085 0.000 0.641 99 V HN 1.044 nan 8.190 nan 0.000 0.445 100 E N 0.109 120.308 120.200 -0.002 0.000 2.070 100 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 100 E C 2.097 178.679 176.600 -0.030 0.000 1.004 100 E CA 2.097 58.491 56.400 -0.010 0.000 0.805 100 E CB -0.248 29.444 29.700 -0.013 0.000 0.744 100 E HN 0.737 nan 8.360 nan 0.000 0.451 101 N N -0.521 118.139 118.700 -0.066 0.000 2.120 101 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 101 N C 1.972 177.370 175.510 -0.187 0.000 1.024 101 N CA 1.258 54.234 53.050 -0.124 0.000 0.852 101 N CB 0.111 38.493 38.487 -0.176 0.000 1.003 101 N HN 0.029 nan 8.380 nan 0.000 0.424 102 V N 1.747 121.525 119.914 -0.227 0.000 2.307 102 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 102 V C 2.022 178.062 176.094 -0.090 0.000 1.045 102 V CA 1.622 63.761 62.300 -0.269 0.000 1.024 102 V CB -0.402 31.148 31.823 -0.455 0.000 0.651 102 V HN 0.264 nan 8.190 nan 0.000 0.449 103 K N 0.204 120.575 120.400 -0.049 0.000 2.057 103 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 103 K C 2.084 178.718 176.600 0.057 0.000 1.049 103 K CA 1.861 58.173 56.287 0.041 0.000 0.931 103 K CB -0.326 32.216 32.500 0.070 0.000 0.714 103 K HN 0.376 nan 8.250 nan 0.000 0.440 104 N N 0.216 118.939 118.700 0.037 0.000 2.084 104 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 104 N C 1.833 177.401 175.510 0.096 0.000 1.030 104 N CA 1.487 54.568 53.050 0.051 0.000 0.849 104 N CB -0.374 38.127 38.487 0.024 0.000 1.012 104 N HN 0.272 nan 8.380 nan 0.000 0.423 105 G N 0.347 109.226 108.800 0.132 0.000 2.422 105 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 105 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 105 G C 1.517 176.561 174.900 0.240 0.000 1.146 105 G CA 0.637 45.896 45.100 0.264 0.000 0.769 105 G HN 0.297 nan 8.290 nan 0.000 0.547 106 I N -0.042 120.662 120.570 0.223 0.000 2.202 106 I HA -0.116 4.054 4.170 -0.000 0.000 0.242 106 I C 2.814 179.096 176.117 0.275 0.000 1.091 106 I CA 1.164 62.608 61.300 0.241 0.000 1.368 106 I CB -0.249 37.876 38.000 0.209 0.000 1.058 106 I HN 0.120 nan 8.210 nan 0.000 0.410 107 R N 0.737 121.334 120.500 0.161 0.000 2.070 107 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 107 R C 2.297 178.712 176.300 0.190 0.000 1.137 107 R CA 2.253 58.430 56.100 0.128 0.000 0.945 107 R CB -0.399 29.944 30.300 0.072 0.000 0.845 107 R HN 0.225 nan 8.270 nan 0.000 0.430 108 T N -0.170 114.478 114.554 0.157 0.000 2.720 108 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 108 T C 1.707 176.507 174.700 0.167 0.000 1.037 108 T CA 1.413 63.598 62.100 0.142 0.000 1.144 108 T CB -0.638 68.297 68.868 0.112 0.000 0.864 108 T HN 0.621 nan 8.240 nan 0.000 0.444 109 G N 0.516 109.433 108.800 0.194 0.000 2.446 109 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 109 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 109 G C 1.275 176.257 174.900 0.137 0.000 1.168 109 G CA 0.472 45.672 45.100 0.167 0.000 0.771 109 G HN 0.419 nan 8.290 nan 0.000 0.551 110 F N 0.682 120.670 119.950 0.064 0.000 2.095 110 F HA 0.012 4.539 4.527 0.000 0.000 0.298 110 F C 2.712 178.535 175.800 0.038 0.000 1.104 110 F CA 1.012 59.050 58.000 0.064 0.000 1.232 110 F CB -0.442 38.615 39.000 0.094 0.000 0.987 110 F HN 0.013 nan 8.300 nan 0.000 0.475 111 L N -0.574 120.793 121.223 0.239 0.000 2.046 111 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 111 L C 2.531 179.448 176.870 0.079 0.000 1.077 111 L CA 1.172 56.099 54.840 0.144 0.000 0.747 111 L CB -0.560 41.573 42.059 0.122 0.000 0.896 111 L HN 0.029 nan 8.230 nan 0.000 0.432 112 K N 0.110 120.548 120.400 0.063 0.000 2.025 112 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 112 K C 2.036 178.568 176.600 -0.112 0.000 1.049 112 K CA 1.316 57.625 56.287 0.037 0.000 0.933 112 K CB -0.469 32.112 32.500 0.135 0.000 0.714 112 K HN 0.273 nan 8.250 nan 0.000 0.438 113 I N 1.385 121.744 120.570 -0.351 0.000 2.361 113 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 113 I C 1.822 177.843 176.117 -0.160 0.000 1.133 113 I CA 1.527 62.495 61.300 -0.554 0.000 1.413 113 I CB -0.032 37.588 38.000 -0.633 0.000 1.073 113 I HN 0.100 nan 8.210 nan 0.000 0.424 114 D N 0.302 120.673 120.400 -0.048 0.000 2.149 114 D HA -0.245 4.394 4.640 -0.000 0.000 0.201 114 D C 2.064 178.409 176.300 0.074 0.000 0.972 114 D CA 0.983 55.028 54.000 0.075 0.000 0.835 114 D CB 0.087 40.965 40.800 0.130 0.000 0.966 114 D HN 0.247 nan 8.370 nan 0.000 0.476 115 E N -0.857 119.352 120.200 0.015 0.000 2.072 115 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 115 E C 1.865 178.379 176.600 -0.143 0.000 0.985 115 E CA 0.985 57.358 56.400 -0.045 0.000 0.801 115 E CB -0.638 29.058 29.700 -0.005 0.000 0.750 115 E HN 0.493 nan 8.360 nan 0.000 0.452 116 Y N 0.470 120.646 120.300 -0.207 0.000 2.097 116 Y HA -0.173 4.377 4.550 -0.000 0.000 0.282 116 Y C 2.051 177.654 175.900 -0.495 0.000 1.152 116 Y CA 2.233 60.171 58.100 -0.269 0.000 1.136 116 Y CB -0.281 38.069 38.460 -0.183 0.000 0.975 116 Y HN 0.040 nan 8.280 nan 0.000 0.498 117 M N -0.104 119.107 119.600 -0.649 0.000 2.632 117 M HA -0.142 4.338 4.480 -0.000 0.000 0.256 117 M C 2.190 177.857 176.300 -1.055 0.000 1.080 117 M CA 1.125 55.686 55.300 -1.233 0.000 1.084 117 M CB -0.251 31.911 32.600 -0.731 0.000 1.439 117 M HN 0.234 nan 8.290 nan 0.000 0.509 118 R N 1.054 120.969 120.500 -0.975 0.000 2.117 118 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 118 R C 1.678 177.519 176.300 -0.765 0.000 1.143 118 R CA 1.766 57.076 56.100 -1.316 0.000 0.968 118 R CB -0.154 29.552 30.300 -0.991 0.000 0.863 118 R HN 0.384 nan 8.270 nan 0.000 0.444 119 N N 0.051 118.336 118.700 -0.692 0.000 2.182 119 N HA -0.229 4.511 4.740 -0.000 0.000 0.192 119 N C 1.357 176.751 175.510 -0.193 0.000 1.007 119 N CA 1.412 54.183 53.050 -0.465 0.000 0.873 119 N CB -0.426 37.707 38.487 -0.590 0.000 0.998 119 N HN 0.210 nan 8.380 nan 0.000 0.436 120 F N 1.154 120.911 119.950 -0.322 0.000 2.171 120 F HA -0.057 4.470 4.527 0.000 0.000 0.300 120 F C 2.573 178.306 175.800 -0.112 0.000 1.090 120 F CA 0.848 58.736 58.000 -0.186 0.000 1.293 120 F CB -1.304 37.624 39.000 -0.121 0.000 1.013 120 F HN 0.081 nan 8.300 nan 0.000 0.486 121 S N -1.578 114.163 115.700 0.069 0.000 2.527 121 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 121 S C 0.392 174.989 174.600 -0.006 0.000 0.985 121 S CA -0.209 58.027 58.200 0.061 0.000 0.921 121 S CB -0.601 62.666 63.200 0.112 0.000 0.772 121 S HN 0.084 nan 8.310 nan 0.000 0.529 122 D N 1.607 121.975 120.400 -0.054 0.000 2.449 122 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 122 D C 1.320 177.602 176.300 -0.030 0.000 1.149 122 D CA -0.055 53.910 54.000 -0.058 0.000 0.878 122 D CB 0.637 41.386 40.800 -0.086 0.000 1.198 122 D HN 0.120 nan 8.370 nan 0.000 0.446 123 L N 2.353 123.559 121.223 -0.029 0.000 1.997 123 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 123 L C 2.403 179.261 176.870 -0.020 0.000 1.074 123 L CA 1.821 56.649 54.840 -0.020 0.000 0.763 123 L CB -0.016 42.030 42.059 -0.021 0.000 0.890 123 L HN 0.440 nan 8.230 nan 0.000 0.434 124 R N -1.256 119.229 120.500 -0.025 0.000 2.280 124 R HA -0.044 4.296 4.340 -0.000 0.000 0.207 124 R C 1.189 177.475 176.300 -0.024 0.000 1.043 124 R CA 1.228 57.314 56.100 -0.024 0.000 1.006 124 R CB -0.497 29.787 30.300 -0.026 0.000 0.885 124 R HN 0.287 nan 8.270 nan 0.000 0.467 125 N N -0.094 118.592 118.700 -0.024 0.000 2.251 125 N HA 0.149 4.889 4.740 -0.000 0.000 0.217 125 N C 0.346 175.841 175.510 -0.024 0.000 1.124 125 N CA 0.749 53.786 53.050 -0.021 0.000 0.843 125 N CB 1.502 39.983 38.487 -0.009 0.000 1.024 125 N HN 0.550 nan 8.380 nan 0.000 0.501 126 G N 0.569 109.357 108.800 -0.021 0.000 2.201 126 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.212 126 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.212 126 G C 0.332 175.229 174.900 -0.005 0.000 0.994 126 G CA 0.022 45.109 45.100 -0.021 0.000 0.644 126 G HN 0.293 nan 8.290 nan 0.000 0.508 127 M N 0.594 120.198 119.600 0.005 0.000 2.253 127 M HA -0.168 4.312 4.480 -0.000 0.000 0.195 127 M C 0.188 176.512 176.300 0.040 0.000 0.512 127 M CA 1.218 56.530 55.300 0.019 0.000 0.442 127 M CB -1.207 31.399 32.600 0.010 0.000 1.189 127 M HN 0.587 nan 8.290 nan 0.000 0.923 128 D N -0.281 120.156 120.400 0.061 0.000 2.423 128 D HA 0.180 4.820 4.640 -0.000 0.000 0.238 128 D C 0.787 177.160 176.300 0.121 0.000 1.142 128 D CA 0.592 54.643 54.000 0.084 0.000 0.884 128 D CB 0.754 41.626 40.800 0.121 0.000 1.199 128 D HN 0.306 nan 8.370 nan 0.000 0.438 129 R N 0.971 121.536 120.500 0.109 0.000 2.629 129 R HA 0.189 4.529 4.340 -0.000 0.000 0.408 129 R C -0.263 176.118 176.300 0.135 0.000 1.057 129 R CA -0.299 55.877 56.100 0.128 0.000 1.119 129 R CB 0.476 30.836 30.300 0.100 0.000 1.403 129 R HN 0.470 nan 8.270 nan 0.000 0.576 130 S N -1.334 114.438 115.700 0.119 0.000 2.614 130 S HA 0.729 5.199 4.470 -0.000 0.000 0.265 130 S C 0.591 175.216 174.600 0.041 0.000 1.303 130 S CA -0.079 58.172 58.200 0.085 0.000 1.000 130 S CB 1.755 64.989 63.200 0.056 0.000 0.935 130 S HN 0.213 nan 8.310 nan 0.000 0.551 131 G N -0.584 108.153 108.800 -0.106 0.000 2.788 131 G HA2 0.644 4.604 3.960 -0.000 0.000 0.293 131 G HA3 0.644 4.604 3.960 -0.000 0.000 0.293 131 G C -1.367 173.209 174.900 -0.541 0.000 1.392 131 G CA -0.689 44.271 45.100 -0.233 0.000 0.810 131 G HN 1.001 nan 8.290 nan 0.000 0.508 132 S N -1.164 114.351 115.700 -0.310 0.000 2.533 132 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 132 S C 0.118 174.775 174.600 0.095 0.000 1.143 132 S CA 0.026 58.142 58.200 -0.140 0.000 0.891 132 S CB 1.266 64.486 63.200 0.034 0.000 1.105 132 S HN 1.376 nan 8.310 nan 0.000 0.468 133 T N 1.377 116.045 114.554 0.189 0.000 2.788 133 T HA 0.791 5.141 4.350 -0.000 0.000 0.287 133 T C 0.089 174.984 174.700 0.326 0.000 1.007 133 T CA -0.257 62.004 62.100 0.267 0.000 1.005 133 T CB 1.072 70.092 68.868 0.254 0.000 1.012 133 T HN 1.162 nan 8.240 nan 0.000 0.530 134 A N 0.458 123.493 122.820 0.358 0.000 2.488 134 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 134 A C -0.970 176.783 177.584 0.282 0.000 1.044 134 A CA -0.773 51.474 52.037 0.350 0.000 0.693 134 A CB 1.985 21.328 19.000 0.572 0.000 1.272 134 A HN 1.213 nan 8.150 nan 0.000 0.402 135 V N 1.391 121.379 119.914 0.122 0.000 2.841 135 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 135 V C 0.091 176.224 176.094 0.065 0.000 1.090 135 V CA 0.687 63.082 62.300 0.158 0.000 0.930 135 V CB 2.086 34.007 31.823 0.164 0.000 1.014 135 V HN 1.910 nan 8.190 nan 0.000 0.425 136 G N 3.513 112.400 108.800 0.145 0.000 2.649 136 G HA2 0.706 4.666 3.960 -0.000 0.000 0.290 136 G HA3 0.706 4.666 3.960 -0.000 0.000 0.290 136 G C -1.410 173.542 174.900 0.086 0.000 1.426 136 G CA 0.034 45.147 45.100 0.022 0.000 0.794 136 G HN 1.608 nan 8.290 nan 0.000 0.483 137 V N -2.516 117.394 119.914 -0.006 0.000 2.638 137 V HA 0.846 4.966 4.120 -0.000 0.000 0.306 137 V C -0.412 175.812 176.094 0.217 0.000 1.052 137 V CA -0.981 61.329 62.300 0.017 0.000 0.885 137 V CB 1.672 33.381 31.823 -0.190 0.000 0.999 137 V HN 0.932 nan 8.190 nan 0.000 0.424 138 M N 5.416 125.247 119.600 0.385 0.000 2.149 138 M HA 0.665 5.145 4.480 -0.000 0.000 0.342 138 M C -1.418 175.145 176.300 0.439 0.000 1.068 138 M CA -0.436 55.193 55.300 0.549 0.000 0.991 138 M CB 1.028 33.998 32.600 0.618 0.000 1.596 138 M HN 0.758 nan 8.290 nan 0.000 0.439 139 I N 4.599 125.373 120.570 0.340 0.000 2.382 139 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 139 I C -0.006 176.083 176.117 -0.047 0.000 1.007 139 I CA -0.484 60.922 61.300 0.176 0.000 1.142 139 I CB 1.578 39.719 38.000 0.236 0.000 1.289 139 I HN 0.740 nan 8.210 nan 0.000 0.453 140 S N 5.694 121.154 115.700 -0.399 0.000 2.730 140 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 140 S C -1.967 172.368 174.600 -0.441 0.000 1.153 140 S CA -1.270 56.313 58.200 -1.028 0.000 0.995 140 S CB 1.410 63.668 63.200 -1.569 0.000 1.058 140 S HN 0.294 nan 8.310 nan 0.000 0.552 141 P HA -0.024 nan 4.420 nan 0.000 0.217 141 P C 0.848 178.055 177.300 -0.155 0.000 1.148 141 P CA 1.415 64.423 63.100 -0.153 0.000 0.828 141 P CB 0.084 31.736 31.700 -0.080 0.000 0.783 142 K N -3.064 117.216 120.400 -0.199 0.000 2.313 142 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 142 K C 0.345 176.664 176.600 -0.468 0.000 1.061 142 K CA 0.390 56.499 56.287 -0.298 0.000 0.980 142 K CB 0.210 32.537 32.500 -0.290 0.000 0.888 142 K HN 0.278 nan 8.250 nan 0.000 0.502 143 H N -1.171 117.750 119.070 -0.248 0.000 2.797 143 H HA 0.428 4.984 4.556 -0.000 0.000 0.372 143 H C -1.078 174.058 175.328 -0.319 0.000 1.168 143 H CA -0.736 55.105 56.048 -0.344 0.000 1.163 143 H CB 2.019 31.415 29.762 -0.609 0.000 1.778 143 H HN -0.138 nan 8.280 nan 0.000 0.551 144 I N 2.311 122.790 120.570 -0.153 0.000 2.378 144 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 144 I C -0.967 175.020 176.117 -0.217 0.000 0.992 144 I CA -0.563 60.665 61.300 -0.120 0.000 1.154 144 I CB 0.891 38.855 38.000 -0.061 0.000 1.315 144 I HN 0.454 nan 8.210 nan 0.000 0.448 145 Y N 5.949 126.267 120.300 0.029 0.000 2.434 145 Y HA 0.388 4.938 4.550 -0.000 0.000 0.341 145 Y C -0.235 175.698 175.900 0.056 0.000 0.965 145 Y CA -0.512 57.657 58.100 0.114 0.000 1.205 145 Y CB 0.466 39.039 38.460 0.187 0.000 1.121 145 Y HN 0.327 nan 8.280 nan 0.000 0.507 146 F N 4.322 124.422 119.950 0.249 0.000 2.427 146 F HA 0.414 4.941 4.527 -0.000 0.000 0.352 146 F C 0.138 176.121 175.800 0.305 0.000 1.100 146 F CA -0.382 57.784 58.000 0.277 0.000 1.191 146 F CB 0.468 39.645 39.000 0.295 0.000 1.128 146 F HN 0.240 nan 8.300 nan 0.000 0.533 147 I N 3.288 124.108 120.570 0.417 0.000 2.466 147 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 147 I C -0.852 175.432 176.117 0.279 0.000 1.026 147 I CA -0.652 60.838 61.300 0.318 0.000 1.078 147 I CB 2.070 40.284 38.000 0.357 0.000 1.249 147 I HN 0.527 nan 8.210 nan 0.000 0.429 148 N N 4.617 123.440 118.700 0.204 0.000 2.235 148 N HA 0.596 5.336 4.740 -0.000 0.000 0.293 148 N C -1.778 173.880 175.510 0.247 0.000 1.083 148 N CA -0.393 52.782 53.050 0.207 0.000 0.801 148 N CB 2.293 40.853 38.487 0.122 0.000 1.559 148 N HN 0.657 nan 8.380 nan 0.000 0.472 149 C N 3.708 123.198 119.300 0.317 0.000 2.919 149 C HA 0.882 5.342 4.460 -0.000 0.000 0.337 149 C C 0.337 175.558 174.990 0.385 0.000 1.039 149 C CA 0.896 60.133 59.018 0.365 0.000 1.373 149 C CB -1.184 26.771 27.740 0.358 0.000 1.843 149 C HN 1.070 nan 8.230 nan 0.000 0.493 150 G N 5.220 114.323 108.800 0.505 0.000 2.297 150 G HA2 0.092 4.052 3.960 -0.000 0.000 0.209 150 G HA3 0.092 4.052 3.960 -0.000 0.000 0.209 150 G C -0.427 174.590 174.900 0.195 0.000 1.267 150 G CA 0.429 45.713 45.100 0.307 0.000 1.127 150 G HN 0.874 nan 8.290 nan 0.000 0.498 151 D N -0.256 120.237 120.400 0.155 0.000 2.571 151 D HA 0.429 5.069 4.640 -0.000 0.000 0.239 151 D C 0.818 177.203 176.300 0.140 0.000 1.267 151 D CA 0.549 54.606 54.000 0.096 0.000 0.823 151 D CB 0.156 41.009 40.800 0.090 0.000 1.056 151 D HN 0.461 nan 8.370 nan 0.000 0.494 152 S N 0.301 116.107 115.700 0.176 0.000 2.655 152 S HA 0.548 5.018 4.470 -0.000 0.000 0.265 152 S C 0.094 174.785 174.600 0.152 0.000 1.240 152 S CA -0.665 57.676 58.200 0.236 0.000 0.986 152 S CB 1.508 64.843 63.200 0.224 0.000 0.985 152 S HN 0.334 nan 8.310 nan 0.000 0.562 153 R N -0.430 120.205 120.500 0.225 0.000 2.594 153 R HA 0.578 4.918 4.340 -0.000 0.000 0.265 153 R C -1.992 174.416 176.300 0.180 0.000 1.070 153 R CA -0.472 55.606 56.100 -0.038 0.000 0.909 153 R CB 1.329 31.197 30.300 -0.721 0.000 1.243 153 R HN 0.744 nan 8.270 nan 0.000 0.455 154 A N 2.761 125.663 122.820 0.136 0.000 2.374 154 A HA 0.734 5.054 4.320 -0.000 0.000 0.317 154 A C -0.934 176.779 177.584 0.215 0.000 1.094 154 A CA -0.586 51.647 52.037 0.326 0.000 0.765 154 A CB 1.726 21.032 19.000 0.510 0.000 1.268 154 A HN 0.641 nan 8.150 nan 0.000 0.438 155 V N 0.257 120.365 119.914 0.322 0.000 2.841 155 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 155 V C -1.174 175.141 176.094 0.367 0.000 1.090 155 V CA -0.846 61.564 62.300 0.184 0.000 0.930 155 V CB 1.434 33.316 31.823 0.098 0.000 1.014 155 V HN 1.135 nan 8.190 nan 0.000 0.425 156 L N 4.817 126.201 121.223 0.268 0.000 2.282 156 L HA 0.648 4.988 4.340 -0.000 0.000 0.288 156 L C -1.204 175.770 176.870 0.173 0.000 1.033 156 L CA -0.397 54.639 54.840 0.327 0.000 0.807 156 L CB 1.350 43.621 42.059 0.353 0.000 1.209 156 L HN 0.853 nan 8.230 nan 0.000 0.423 157 Y N 5.660 125.881 120.300 -0.133 0.000 2.342 157 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 157 Y C -0.526 175.196 175.900 -0.298 0.000 0.965 157 Y CA -0.460 57.417 58.100 -0.371 0.000 1.159 157 Y CB 0.698 38.533 38.460 -1.041 0.000 1.157 157 Y HN 0.702 nan 8.280 nan 0.000 0.486 158 R N 4.890 125.150 120.500 -0.400 0.000 2.532 158 R HA 0.280 4.620 4.340 -0.000 0.000 0.297 158 R C -0.638 175.412 176.300 -0.417 0.000 0.984 158 R CA -0.624 55.284 56.100 -0.320 0.000 0.884 158 R CB 0.778 30.963 30.300 -0.192 0.000 1.182 158 R HN 0.843 nan 8.270 nan 0.000 0.442 159 N N 2.923 121.420 118.700 -0.340 0.000 2.705 159 N HA -0.197 4.543 4.740 -0.000 0.000 0.255 159 N C 0.383 175.662 175.510 -0.385 0.000 1.008 159 N CA 1.671 54.553 53.050 -0.280 0.000 0.742 159 N CB -0.911 37.466 38.487 -0.184 0.000 0.906 159 N HN 1.066 nan 8.380 nan 0.000 0.541 160 G N -0.751 107.675 108.800 -0.623 0.000 2.233 160 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.270 160 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.270 160 G C -0.373 174.168 174.900 -0.597 0.000 1.011 160 G CA 0.873 45.626 45.100 -0.580 0.000 0.762 160 G HN 0.658 nan 8.290 nan 0.000 0.511 161 Q N -0.953 118.316 119.800 -0.886 0.000 2.359 161 Q HA 0.458 4.797 4.340 -0.000 0.000 0.274 161 Q C -0.115 175.708 176.000 -0.295 0.000 1.074 161 Q CA -0.917 54.661 55.803 -0.375 0.000 0.810 161 Q CB 2.779 31.385 28.738 -0.220 0.000 1.342 161 Q HN 0.160 nan 8.270 nan 0.000 0.427 162 V N 1.803 121.756 119.914 0.065 0.000 2.458 162 V HA -0.081 4.039 4.120 -0.000 0.000 0.287 162 V C 1.129 177.208 176.094 -0.026 0.000 1.009 162 V CA 0.301 62.660 62.300 0.098 0.000 1.091 162 V CB 0.560 32.441 31.823 0.097 0.000 0.960 162 V HN 1.009 nan 8.190 nan 0.000 0.476 163 C N 5.790 125.071 119.300 -0.031 0.000 2.525 163 C HA 0.396 4.856 4.460 -0.000 0.000 0.291 163 C C 0.344 175.332 174.990 -0.004 0.000 1.351 163 C CA -0.022 58.974 59.018 -0.037 0.000 1.771 163 C CB -0.424 27.291 27.740 -0.040 0.000 2.177 163 C HN 0.764 nan 8.230 nan 0.000 0.510 164 F N 0.575 120.385 119.950 -0.233 0.000 2.628 164 F HA 0.574 5.100 4.527 -0.000 0.000 0.309 164 F C -0.732 174.811 175.800 -0.429 0.000 1.108 164 F CA -0.207 57.556 58.000 -0.395 0.000 0.971 164 F CB 1.434 40.096 39.000 -0.563 0.000 1.279 164 F HN 0.004 nan 8.300 nan 0.000 0.441 165 S N 3.024 117.950 115.700 -1.290 0.000 2.536 165 S HA 0.597 5.067 4.470 -0.000 0.000 0.287 165 S C -0.711 173.084 174.600 -1.342 0.000 1.101 165 S CA -0.204 57.388 58.200 -1.014 0.000 0.950 165 S CB 1.255 64.080 63.200 -0.626 0.000 1.056 165 S HN 0.999 nan 8.310 nan 0.000 0.481 166 T N 2.065 116.177 114.554 -0.736 0.000 2.903 166 T HA 0.288 4.638 4.350 -0.000 0.000 0.314 166 T C -0.034 174.406 174.700 -0.433 0.000 1.078 166 T CA -0.375 61.480 62.100 -0.409 0.000 1.114 166 T CB -0.016 68.805 68.868 -0.077 0.000 0.987 166 T HN 0.759 nan 8.240 nan 0.000 0.548 167 Q N 1.097 120.689 119.800 -0.346 0.000 2.290 167 Q HA 0.423 4.763 4.340 -0.000 0.000 0.259 167 Q C -1.146 174.634 176.000 -0.367 0.000 0.941 167 Q CA -1.099 54.511 55.803 -0.322 0.000 0.912 167 Q CB 0.726 29.320 28.738 -0.239 0.000 1.244 167 Q HN 0.501 nan 8.270 nan 0.000 0.441 168 D N 2.085 122.312 120.400 -0.288 0.000 2.472 168 D HA -0.007 4.633 4.640 -0.000 0.000 0.237 168 D C -0.660 175.513 176.300 -0.213 0.000 1.141 168 D CA 0.360 54.223 54.000 -0.229 0.000 0.875 168 D CB 0.413 41.138 40.800 -0.125 0.000 1.192 168 D HN 0.503 nan 8.370 nan 0.000 0.450 169 H N 1.930 121.000 119.070 0.001 0.000 2.818 169 H HA 0.199 4.755 4.556 -0.000 0.000 0.269 169 H C -0.010 175.317 175.328 -0.001 0.000 1.277 169 H CA -0.517 55.534 56.048 0.005 0.000 1.290 169 H CB 0.494 30.270 29.762 0.022 0.000 1.479 169 H HN -0.183 nan 8.280 nan 0.000 0.507 170 K N 3.691 124.146 120.400 0.093 0.000 2.164 170 K HA 0.188 4.508 4.320 -0.000 0.000 0.258 170 K C -1.954 174.668 176.600 0.036 0.000 0.951 170 K CA -2.698 53.616 56.287 0.045 0.000 0.844 170 K CB 1.749 34.260 32.500 0.018 0.000 1.099 170 K HN 0.278 nan 8.250 nan 0.000 0.435 171 P HA -0.079 nan 4.420 nan 0.000 0.219 171 P C 0.640 177.947 177.300 0.011 0.000 1.146 171 P CA 1.005 64.108 63.100 0.005 0.000 0.808 171 P CB 0.259 31.953 31.700 -0.011 0.000 0.779 172 C N -2.235 117.071 119.300 0.010 0.000 2.448 172 C HA 0.060 4.520 4.460 -0.000 0.000 0.280 172 C C 0.969 175.966 174.990 0.012 0.000 1.398 172 C CA -0.254 58.770 59.018 0.010 0.000 1.774 172 C CB -1.975 25.769 27.740 0.006 0.000 1.888 172 C HN 0.238 nan 8.230 nan 0.000 0.519 173 N N 1.939 120.649 118.700 0.017 0.000 2.412 173 N HA 0.045 4.785 4.740 -0.000 0.000 0.258 173 N C -1.494 174.029 175.510 0.022 0.000 1.236 173 N CA -0.908 52.154 53.050 0.020 0.000 0.882 173 N CB 0.184 38.693 38.487 0.037 0.000 1.066 173 N HN 0.182 nan 8.380 nan 0.000 0.465 174 P HA -0.164 nan 4.420 nan 0.000 0.215 174 P C 0.981 178.293 177.300 0.020 0.000 1.163 174 P CA 1.691 64.801 63.100 0.016 0.000 0.894 174 P CB 0.273 31.981 31.700 0.014 0.000 0.791 175 R N -0.799 119.717 120.500 0.026 0.000 2.189 175 R HA -0.066 4.273 4.340 -0.000 0.000 0.218 175 R C 2.095 178.409 176.300 0.024 0.000 1.074 175 R CA 0.791 56.907 56.100 0.027 0.000 0.991 175 R CB -0.403 29.917 30.300 0.033 0.000 0.883 175 R HN 0.271 nan 8.270 nan 0.000 0.457 176 E N 1.009 121.226 120.200 0.029 0.000 2.051 176 E HA -0.164 4.186 4.350 -0.000 0.000 0.189 176 E C 1.761 178.370 176.600 0.015 0.000 0.979 176 E CA 0.958 57.370 56.400 0.020 0.000 0.803 176 E CB -0.085 29.635 29.700 0.034 0.000 0.761 176 E HN 0.248 nan 8.360 nan 0.000 0.451 177 K N 1.385 121.795 120.400 0.017 0.000 2.063 177 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 177 K C 1.924 178.534 176.600 0.016 0.000 1.048 177 K CA 1.544 57.840 56.287 0.015 0.000 0.928 177 K CB 0.041 32.549 32.500 0.014 0.000 0.713 177 K HN 0.035 nan 8.250 nan 0.000 0.442 178 E N 0.191 120.401 120.200 0.016 0.000 2.051 178 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 178 E C 2.244 178.854 176.600 0.016 0.000 0.991 178 E CA 1.107 57.516 56.400 0.016 0.000 0.799 178 E CB -0.090 29.619 29.700 0.016 0.000 0.748 178 E HN 0.279 nan 8.360 nan 0.000 0.449 179 R N 0.809 121.318 120.500 0.015 0.000 2.083 179 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 179 R C 2.309 178.621 176.300 0.020 0.000 1.137 179 R CA 1.333 57.442 56.100 0.015 0.000 0.951 179 R CB -0.253 30.052 30.300 0.008 0.000 0.851 179 R HN 0.166 nan 8.270 nan 0.000 0.434 180 I N 0.701 121.283 120.570 0.020 0.000 2.179 180 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 180 I C 2.508 178.643 176.117 0.031 0.000 1.088 180 I CA 1.493 62.810 61.300 0.029 0.000 1.357 180 I CB -0.287 37.729 38.000 0.026 0.000 1.051 180 I HN 0.303 nan 8.210 nan 0.000 0.409 181 Q N 0.533 120.348 119.800 0.025 0.000 2.084 181 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 181 Q C 1.837 177.850 176.000 0.022 0.000 0.978 181 Q CA 1.769 57.585 55.803 0.023 0.000 0.844 181 Q CB -0.316 28.433 28.738 0.019 0.000 0.898 181 Q HN 0.600 nan 8.270 nan 0.000 0.426 182 N N -0.096 118.616 118.700 0.021 0.000 2.453 182 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 182 N C 1.150 176.673 175.510 0.022 0.000 1.041 182 N CA 0.486 53.547 53.050 0.019 0.000 0.900 182 N CB 0.072 38.569 38.487 0.018 0.000 0.961 182 N HN 0.150 nan 8.380 nan 0.000 0.443 183 A N 0.247 123.083 122.820 0.027 0.000 2.275 183 A HA 0.388 4.708 4.320 -0.000 0.000 0.212 183 A C 1.501 179.104 177.584 0.032 0.000 1.201 183 A CA 0.510 52.566 52.037 0.032 0.000 0.843 183 A CB -0.158 18.867 19.000 0.042 0.000 0.873 183 A HN 0.284 nan 8.150 nan 0.000 0.492 184 G N -1.886 106.930 108.800 0.028 0.000 2.141 184 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.242 184 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.242 184 G C 0.692 175.610 174.900 0.029 0.000 0.982 184 G CA 0.353 45.467 45.100 0.025 0.000 0.662 184 G HN 1.324 nan 8.290 nan 0.000 0.527 185 G N -0.751 108.072 108.800 0.038 0.000 2.557 185 G HA2 0.849 4.809 3.960 -0.000 0.000 0.302 185 G HA3 0.849 4.809 3.960 -0.000 0.000 0.302 185 G C -0.010 174.913 174.900 0.038 0.000 1.311 185 G CA 0.463 45.591 45.100 0.047 0.000 1.030 185 G HN 1.402 nan 8.290 nan 0.000 0.509 186 S N -1.959 113.766 115.700 0.042 0.000 2.588 186 S HA 0.542 5.012 4.470 -0.000 0.000 0.275 186 S C -1.083 173.537 174.600 0.034 0.000 1.130 186 S CA -0.698 57.522 58.200 0.032 0.000 0.855 186 S CB 1.844 65.059 63.200 0.026 0.000 1.116 186 S HN 0.534 nan 8.310 nan 0.000 0.472 187 V N 2.310 122.238 119.914 0.024 0.000 2.385 187 V HA 0.435 4.555 4.120 -0.000 0.000 0.269 187 V C -0.437 175.669 176.094 0.019 0.000 1.043 187 V CA 0.080 62.391 62.300 0.020 0.000 0.906 187 V CB 0.146 31.977 31.823 0.014 0.000 0.995 187 V HN 0.830 nan 8.190 nan 0.000 0.467 188 M N 5.871 125.484 119.600 0.021 0.000 2.259 188 M HA 0.519 4.999 4.480 -0.000 0.000 0.304 188 M C 0.320 176.629 176.300 0.016 0.000 1.019 188 M CA -0.823 54.488 55.300 0.019 0.000 0.922 188 M CB 1.990 34.605 32.600 0.024 0.000 1.600 188 M HN 0.709 nan 8.290 nan 0.000 0.433 189 I N 0.509 121.087 120.570 0.013 0.000 5.115 189 I HA -0.402 3.768 4.170 -0.000 0.000 0.126 189 I C -0.044 176.078 176.117 0.009 0.000 1.316 189 I CA 0.710 62.017 61.300 0.011 0.000 2.641 189 I CB -1.802 36.205 38.000 0.012 0.000 2.272 189 I HN 1.077 nan 8.210 nan 0.000 0.321 190 Q N -1.959 117.846 119.800 0.008 0.000 2.424 190 Q HA -0.205 4.135 4.340 -0.000 0.000 0.234 190 Q C 0.024 176.023 176.000 -0.001 0.000 0.748 190 Q CA 1.820 57.626 55.803 0.005 0.000 1.286 190 Q CB -1.086 27.655 28.738 0.006 0.000 1.494 190 Q HN 0.915 nan 8.270 nan 0.000 0.683 191 R N -0.064 120.436 120.500 -0.000 0.000 2.807 191 R HA 0.566 4.906 4.340 -0.000 0.000 0.276 191 R C -0.333 175.966 176.300 -0.001 0.000 0.979 191 R CA -0.890 55.203 56.100 -0.011 0.000 0.928 191 R CB 1.826 32.124 30.300 -0.005 0.000 1.191 191 R HN -0.095 nan 8.270 nan 0.000 0.471 192 V N 4.011 123.909 119.914 -0.027 0.000 2.425 192 V HA -0.064 4.056 4.120 -0.000 0.000 0.276 192 V C 0.284 176.445 176.094 0.112 0.000 1.017 192 V CA 0.128 62.432 62.300 0.007 0.000 1.062 192 V CB -0.221 31.532 31.823 -0.116 0.000 0.997 192 V HN 0.822 nan 8.190 nan 0.000 0.476 193 N N 4.043 122.805 118.700 0.103 0.000 2.714 193 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 193 N C 1.222 176.783 175.510 0.086 0.000 1.117 193 N CA 1.663 54.776 53.050 0.106 0.000 0.719 193 N CB -1.313 37.262 38.487 0.147 0.000 1.081 193 N HN 1.425 nan 8.380 nan 0.000 0.557 194 G N -3.105 105.732 108.800 0.061 0.000 2.184 194 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 194 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 194 G C 0.910 175.840 174.900 0.049 0.000 0.975 194 G CA 1.129 46.256 45.100 0.044 0.000 0.642 194 G HN 0.555 nan 8.290 nan 0.000 0.536 195 S N -1.232 114.514 115.700 0.077 0.000 3.142 195 S HA 0.419 4.889 4.470 -0.000 0.000 0.223 195 S C 0.536 175.142 174.600 0.010 0.000 0.939 195 S CA 0.215 58.462 58.200 0.077 0.000 0.826 195 S CB 0.197 63.498 63.200 0.168 0.000 0.823 195 S HN 0.440 nan 8.310 nan 0.000 0.612 196 L N 2.531 123.725 121.223 -0.049 0.000 2.367 196 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 196 L C 0.847 177.609 176.870 -0.179 0.000 1.129 196 L CA -0.012 54.685 54.840 -0.238 0.000 0.839 196 L CB 0.811 42.500 42.059 -0.616 0.000 1.133 196 L HN 0.306 nan 8.230 nan 0.000 0.453 197 A N 4.756 127.478 122.820 -0.163 0.000 2.275 197 A HA 0.355 4.675 4.320 -0.000 0.000 0.212 197 A C 0.194 177.738 177.584 -0.066 0.000 1.201 197 A CA 0.560 52.545 52.037 -0.087 0.000 0.843 197 A CB -0.415 18.556 19.000 -0.049 0.000 0.873 197 A HN 0.595 nan 8.150 nan 0.000 0.492 198 V N -2.931 116.920 119.914 -0.105 0.000 2.864 198 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 198 V C 0.591 176.640 176.094 -0.075 0.000 1.073 198 V CA 0.113 62.391 62.300 -0.037 0.000 0.956 198 V CB 1.566 33.407 31.823 0.030 0.000 1.023 198 V HN 0.384 nan 8.190 nan 0.000 0.435 199 S N 1.478 117.169 115.700 -0.015 0.000 2.524 199 S HA 0.406 4.876 4.470 -0.000 0.000 0.215 199 S C 0.591 175.153 174.600 -0.064 0.000 0.986 199 S CA -0.415 57.758 58.200 -0.045 0.000 0.911 199 S CB -0.124 63.071 63.200 -0.009 0.000 0.805 199 S HN 0.834 nan 8.310 nan 0.000 0.501 200 R N 0.506 120.989 120.500 -0.029 0.000 2.604 200 R HA 0.803 5.143 4.340 -0.000 0.000 0.281 200 R C -1.428 174.915 176.300 0.072 0.000 1.020 200 R CA -0.281 55.793 56.100 -0.042 0.000 0.899 200 R CB 2.256 32.419 30.300 -0.228 0.000 1.205 200 R HN 0.275 nan 8.270 nan 0.000 0.450 201 A N 2.814 125.684 122.820 0.083 0.000 2.608 201 A HA 0.511 4.831 4.320 -0.000 0.000 0.292 201 A C -1.450 176.195 177.584 0.101 0.000 1.066 201 A CA -0.760 51.362 52.037 0.142 0.000 0.676 201 A CB 1.228 20.340 19.000 0.186 0.000 1.277 201 A HN 0.536 nan 8.150 nan 0.000 0.413 202 L N 1.584 122.872 121.223 0.108 0.000 2.399 202 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 202 L C 1.395 178.201 176.870 -0.106 0.000 1.114 202 L CA 1.021 55.880 54.840 0.032 0.000 0.804 202 L CB 0.891 42.987 42.059 0.062 0.000 1.146 202 L HN 1.763 nan 8.230 nan 0.000 0.451 203 G N 0.694 109.308 108.800 -0.311 0.000 2.512 203 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 203 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 203 G C -0.320 174.097 174.900 -0.805 0.000 1.199 203 G CA -0.142 44.550 45.100 -0.681 0.000 0.941 203 G HN 0.802 nan 8.290 nan 0.000 0.569 204 D N -1.467 118.713 120.400 -0.366 0.000 2.697 204 D HA -0.174 4.466 4.640 -0.000 0.000 0.238 204 D C 0.818 177.080 176.300 -0.064 0.000 1.152 204 D CA 1.519 55.490 54.000 -0.048 0.000 0.666 204 D CB -1.201 39.672 40.800 0.122 0.000 1.037 204 D HN 0.601 nan 8.370 nan 0.000 0.423 205 Y N -0.002 120.378 120.300 0.134 0.000 2.509 205 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 205 Y C 2.059 177.986 175.900 0.045 0.000 1.133 205 Y CA 0.656 58.801 58.100 0.074 0.000 1.283 205 Y CB 0.049 38.519 38.460 0.016 0.000 1.001 205 Y HN 0.036 nan 8.280 nan 0.000 0.555 206 D N -0.946 119.515 120.400 0.102 0.000 2.265 206 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 206 D C 0.910 177.097 176.300 -0.188 0.000 0.977 206 D CA 1.424 55.369 54.000 -0.092 0.000 0.871 206 D CB -0.346 40.305 40.800 -0.248 0.000 0.925 206 D HN 0.449 nan 8.370 nan 0.000 0.485 207 Y N -0.232 120.089 120.300 0.034 0.000 2.468 207 Y HA 0.239 4.789 4.550 -0.000 0.000 0.268 207 Y C 0.872 176.792 175.900 0.032 0.000 1.177 207 Y CA 0.133 58.246 58.100 0.022 0.000 1.265 207 Y CB 0.520 38.982 38.460 0.004 0.000 1.103 207 Y HN -0.219 nan 8.280 nan 0.000 0.522 208 K N -0.987 119.515 120.400 0.170 0.000 2.972 208 K HA 0.301 4.621 4.320 -0.000 0.000 0.209 208 K C -0.445 176.227 176.600 0.119 0.000 1.128 208 K CA 0.043 56.422 56.287 0.154 0.000 1.024 208 K CB 0.185 32.808 32.500 0.205 0.000 0.754 208 K HN 0.148 nan 8.250 nan 0.000 0.454 209 C N 1.067 120.413 119.300 0.078 0.000 2.976 209 C HA 0.210 4.670 4.460 -0.000 0.000 0.274 209 C C 0.549 175.557 174.990 0.030 0.000 1.487 209 C CA -0.546 58.499 59.018 0.045 0.000 1.789 209 C CB -0.320 27.435 27.740 0.025 0.000 2.771 209 C HN 0.129 nan 8.230 nan 0.000 0.551 210 V N 2.770 122.707 119.914 0.039 0.000 2.479 210 V HA 0.101 4.221 4.120 -0.000 0.000 0.281 210 V C 0.140 176.249 176.094 0.024 0.000 1.031 210 V CA 0.297 62.615 62.300 0.030 0.000 1.038 210 V CB 0.063 31.908 31.823 0.037 0.000 0.981 210 V HN 0.412 nan 8.190 nan 0.000 0.478 211 D N 4.062 124.472 120.400 0.016 0.000 2.506 211 D HA 0.225 4.865 4.640 -0.000 0.000 0.234 211 D C 1.325 177.634 176.300 0.014 0.000 1.143 211 D CA 1.657 55.664 54.000 0.012 0.000 0.871 211 D CB 0.800 41.605 40.800 0.008 0.000 1.190 211 D HN 0.985 nan 8.370 nan 0.000 0.459 212 G N 1.141 109.949 108.800 0.013 0.000 2.168 212 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 212 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 212 G C 0.157 175.067 174.900 0.017 0.000 0.977 212 G CA 0.320 45.428 45.100 0.013 0.000 0.659 212 G HN 0.407 nan 8.290 nan 0.000 0.533 213 K N 0.447 120.860 120.400 0.021 0.000 2.259 213 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 213 K C 0.819 177.436 176.600 0.028 0.000 0.936 213 K CA -0.051 56.251 56.287 0.025 0.000 0.810 213 K CB 1.682 34.199 32.500 0.029 0.000 1.143 213 K HN 0.317 nan 8.250 nan 0.000 0.427 214 G N 1.897 110.714 108.800 0.028 0.000 2.651 214 G HA2 0.141 4.101 3.960 -0.000 0.000 0.260 214 G HA3 0.141 4.101 3.960 -0.000 0.000 0.260 214 G C -1.328 173.596 174.900 0.040 0.000 1.216 214 G CA -0.916 44.202 45.100 0.031 0.000 0.913 214 G HN 0.272 nan 8.290 nan 0.000 0.535 215 P HA -0.129 nan 4.420 nan 0.000 0.218 215 P C 1.692 179.024 177.300 0.053 0.000 1.148 215 P CA 2.046 65.182 63.100 0.060 0.000 0.822 215 P CB -0.077 31.664 31.700 0.068 0.000 0.784 216 T N -3.871 110.708 114.554 0.042 0.000 3.148 216 T HA 0.103 4.453 4.350 -0.000 0.000 0.253 216 T C 1.299 176.012 174.700 0.021 0.000 1.134 216 T CA 0.364 62.481 62.100 0.029 0.000 1.051 216 T CB -0.511 68.372 68.868 0.024 0.000 0.959 216 T HN 0.193 nan 8.240 nan 0.000 0.525 217 E N 0.493 120.709 120.200 0.028 0.000 2.501 217 E HA 0.157 4.507 4.350 -0.000 0.000 0.201 217 E C 0.448 177.067 176.600 0.032 0.000 1.016 217 E CA -0.337 56.078 56.400 0.026 0.000 0.920 217 E CB 0.360 30.075 29.700 0.025 0.000 1.023 217 E HN 0.470 nan 8.360 nan 0.000 0.474 218 Q N 0.390 120.214 119.800 0.041 0.000 2.500 218 Q HA 0.121 4.460 4.340 -0.000 0.000 0.215 218 Q C 1.609 177.643 176.000 0.057 0.000 1.062 218 Q CA 0.071 55.907 55.803 0.056 0.000 0.996 218 Q CB 0.853 29.635 28.738 0.074 0.000 1.239 218 Q HN 0.221 nan 8.270 nan 0.000 0.578 219 L N -0.210 121.065 121.223 0.088 0.000 2.042 219 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 219 L C 0.675 177.578 176.870 0.055 0.000 1.076 219 L CA 0.999 55.901 54.840 0.102 0.000 0.749 219 L CB -0.022 42.159 42.059 0.203 0.000 0.893 219 L HN 0.180 nan 8.230 nan 0.000 0.432 220 V N -0.837 119.111 119.914 0.057 0.000 2.448 220 V HA 0.266 4.386 4.120 -0.000 0.000 0.295 220 V C -0.153 175.945 176.094 0.006 0.000 1.025 220 V CA -0.462 61.826 62.300 -0.021 0.000 0.859 220 V CB 1.730 33.496 31.823 -0.095 0.000 0.988 220 V HN 0.091 nan 8.190 nan 0.000 0.431 221 S N 5.814 121.502 115.700 -0.020 0.000 2.525 221 S HA 0.580 5.050 4.470 -0.000 0.000 0.290 221 S C -1.827 172.779 174.600 0.010 0.000 1.152 221 S CA -1.573 56.623 58.200 -0.006 0.000 1.072 221 S CB 1.910 65.087 63.200 -0.039 0.000 1.027 221 S HN 0.648 nan 8.310 nan 0.000 0.500 222 P HA 0.127 nan 4.420 nan 0.000 0.255 222 P C -0.092 177.299 177.300 0.152 0.000 1.248 222 P CA 0.011 63.199 63.100 0.147 0.000 0.807 222 P CB -0.034 31.768 31.700 0.169 0.000 1.150 223 E N 2.822 123.043 120.200 0.035 0.000 2.299 223 E HA 0.148 4.498 4.350 -0.000 0.000 0.272 223 E C -1.959 174.563 176.600 -0.130 0.000 1.043 223 E CA -2.178 54.210 56.400 -0.019 0.000 0.895 223 E CB 0.658 30.346 29.700 -0.021 0.000 1.011 223 E HN 0.156 nan 8.360 nan 0.000 0.432 224 P HA 0.138 nan 4.420 nan 0.000 0.279 224 P C -1.027 176.208 177.300 -0.109 0.000 1.252 224 P CA -0.255 62.610 63.100 -0.392 0.000 0.811 224 P CB 0.965 32.016 31.700 -1.083 0.000 1.035 225 E N 0.294 120.532 120.200 0.064 0.000 2.197 225 E HA 0.407 4.757 4.350 -0.000 0.000 0.281 225 E C -0.777 175.926 176.600 0.172 0.000 0.995 225 E CA -0.860 55.629 56.400 0.148 0.000 0.808 225 E CB 1.388 31.236 29.700 0.247 0.000 1.093 225 E HN 0.173 nan 8.360 nan 0.000 0.394 226 V N 3.825 123.850 119.914 0.186 0.000 2.588 226 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 226 V C -1.216 175.058 176.094 0.300 0.000 1.042 226 V CA -0.845 61.605 62.300 0.250 0.000 0.877 226 V CB 1.296 33.236 31.823 0.194 0.000 0.996 226 V HN 0.638 nan 8.190 nan 0.000 0.425 227 Y N 4.256 124.691 120.300 0.225 0.000 2.331 227 Y HA 0.459 5.009 4.550 -0.000 0.000 0.326 227 Y C 0.091 176.012 175.900 0.034 0.000 1.020 227 Y CA -0.631 57.535 58.100 0.110 0.000 1.136 227 Y CB 1.382 39.907 38.460 0.109 0.000 1.157 227 Y HN 0.773 nan 8.280 nan 0.000 0.444 228 E N 6.502 126.720 120.200 0.031 0.000 2.266 228 E HA 0.404 4.754 4.350 -0.000 0.000 0.277 228 E C -1.413 175.168 176.600 -0.032 0.000 1.018 228 E CA -0.380 55.941 56.400 -0.132 0.000 0.840 228 E CB 2.227 31.701 29.700 -0.376 0.000 1.082 228 E HN 0.703 nan 8.360 nan 0.000 0.395 229 I N 3.072 123.625 120.570 -0.028 0.000 2.499 229 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 229 I C -0.039 176.072 176.117 -0.010 0.000 1.048 229 I CA -0.997 60.308 61.300 0.008 0.000 1.062 229 I CB 1.888 39.883 38.000 -0.007 0.000 1.238 229 I HN 0.425 nan 8.210 nan 0.000 0.426 230 L N 6.388 127.586 121.223 -0.042 0.000 2.462 230 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 230 L C 0.632 177.378 176.870 -0.206 0.000 1.166 230 L CA -0.011 54.696 54.840 -0.222 0.000 0.880 230 L CB 0.139 42.081 42.059 -0.195 0.000 1.142 230 L HN 0.531 nan 8.230 nan 0.000 0.473 231 R N 2.668 123.009 120.500 -0.266 0.000 2.643 231 R HA 0.483 4.823 4.340 -0.000 0.000 0.270 231 R C -0.267 175.897 176.300 -0.227 0.000 1.061 231 R CA -0.169 55.781 56.100 -0.250 0.000 1.107 231 R CB 0.599 30.748 30.300 -0.252 0.000 0.999 231 R HN 0.700 nan 8.270 nan 0.000 0.460 232 A N 1.225 123.897 122.820 -0.246 0.000 2.469 232 A HA 0.282 4.602 4.320 -0.000 0.000 0.299 232 A C 0.322 177.783 177.584 -0.205 0.000 1.098 232 A CA -0.744 51.177 52.037 -0.194 0.000 0.737 232 A CB 1.368 20.271 19.000 -0.162 0.000 1.312 232 A HN 0.696 nan 8.150 nan 0.000 0.414 233 E N 0.808 120.922 120.200 -0.142 0.000 2.204 233 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 233 E C 1.139 177.672 176.600 -0.112 0.000 0.990 233 E CA 1.412 57.745 56.400 -0.111 0.000 0.821 233 E CB 0.075 29.732 29.700 -0.072 0.000 0.750 233 E HN 0.738 nan 8.360 nan 0.000 0.477 234 E N 1.032 121.157 120.200 -0.126 0.000 2.502 234 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 234 E C -0.184 176.325 176.600 -0.153 0.000 1.062 234 E CA 0.025 56.353 56.400 -0.120 0.000 0.867 234 E CB -0.313 29.316 29.700 -0.119 0.000 0.888 234 E HN 0.049 nan 8.360 nan 0.000 0.510 235 D N 2.273 122.534 120.400 -0.232 0.000 2.531 235 D HA -0.019 4.621 4.640 -0.000 0.000 0.239 235 D C 0.785 177.042 176.300 -0.072 0.000 1.144 235 D CA 0.496 54.304 54.000 -0.318 0.000 0.869 235 D CB 0.983 41.256 40.800 -0.878 0.000 1.160 235 D HN 0.234 nan 8.370 nan 0.000 0.484 236 E N 1.387 121.635 120.200 0.080 0.000 2.182 236 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 236 E C 0.170 177.080 176.600 0.516 0.000 0.933 236 E CA 0.150 56.694 56.400 0.239 0.000 0.940 236 E CB 0.474 30.234 29.700 0.100 0.000 0.945 236 E HN 0.541 nan 8.360 nan 0.000 0.477 237 F N -0.714 119.510 119.950 0.457 0.000 2.686 237 F HA 0.598 5.125 4.527 -0.000 0.000 0.311 237 F C -1.304 174.703 175.800 0.344 0.000 1.128 237 F CA -1.313 56.878 58.000 0.319 0.000 0.946 237 F CB 1.172 40.256 39.000 0.141 0.000 1.336 237 F HN -0.286 nan 8.300 nan 0.000 0.457 238 I N 2.567 123.434 120.570 0.494 0.000 2.530 238 I HA 0.506 4.676 4.170 -0.000 0.000 0.297 238 I C -0.935 175.391 176.117 0.349 0.000 1.011 238 I CA -0.900 60.659 61.300 0.432 0.000 1.107 238 I CB 2.269 40.442 38.000 0.287 0.000 1.285 238 I HN 0.534 nan 8.210 nan 0.000 0.436 239 I N 6.296 127.105 120.570 0.399 0.000 2.433 239 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 239 I C -1.084 175.232 176.117 0.332 0.000 1.001 239 I CA -0.611 60.864 61.300 0.292 0.000 1.119 239 I CB 1.792 39.997 38.000 0.342 0.000 1.289 239 I HN 0.256 nan 8.210 nan 0.000 0.438 240 L N 6.688 128.032 121.223 0.203 0.000 2.333 240 L HA 0.885 5.225 4.340 -0.000 0.000 0.280 240 L C -0.048 176.936 176.870 0.189 0.000 1.004 240 L CA 0.045 55.025 54.840 0.234 0.000 0.820 240 L CB 1.649 43.776 42.059 0.113 0.000 1.247 240 L HN 0.725 nan 8.230 nan 0.000 0.416 244 G N 1.353 110.212 108.800 0.099 0.000 2.462 244 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 244 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 244 G C 1.444 176.341 174.900 -0.006 0.000 1.121 244 G CA 1.278 46.416 45.100 0.064 0.000 0.758 244 G HN 0.345 nan 8.290 nan 0.000 0.559 245 I N -0.909 119.594 120.570 -0.112 0.000 2.364 245 I HA 0.061 4.231 4.170 -0.000 0.000 0.241 245 I C 2.435 178.432 176.117 -0.200 0.000 1.082 245 I CA 0.453 61.590 61.300 -0.272 0.000 1.401 245 I CB -1.210 36.438 38.000 -0.588 0.000 1.126 245 I HN 0.306 nan 8.210 nan 0.000 0.429 246 W N 1.817 123.133 121.300 0.027 0.000 2.392 246 W HA -0.168 4.492 4.660 -0.000 0.000 0.279 246 W C 2.035 178.561 176.519 0.011 0.000 1.225 246 W CA 0.224 57.579 57.345 0.016 0.000 1.233 246 W CB -0.545 28.924 29.460 0.016 0.000 1.122 246 W HN 0.147 nan 8.180 nan 0.000 0.561 247 D N 0.042 120.557 120.400 0.192 0.000 2.221 247 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 247 D C 2.166 178.514 176.300 0.080 0.000 0.982 247 D CA 1.953 56.025 54.000 0.119 0.000 0.857 247 D CB -0.344 40.510 40.800 0.089 0.000 0.934 247 D HN 0.280 nan 8.370 nan 0.000 0.475 248 V N -3.769 116.179 119.914 0.056 0.000 3.645 248 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 248 V C 0.574 176.675 176.094 0.012 0.000 1.356 248 V CA -0.143 62.169 62.300 0.021 0.000 1.051 248 V CB 0.190 32.010 31.823 -0.005 0.000 0.828 248 V HN -0.106 nan 8.190 nan 0.000 0.441 249 M N 2.070 121.695 119.600 0.042 0.000 2.271 249 M HA 0.525 5.005 4.480 -0.000 0.000 0.285 249 M C -0.088 176.335 176.300 0.204 0.000 1.059 249 M CA -0.259 55.074 55.300 0.054 0.000 0.940 249 M CB 2.750 35.325 32.600 -0.043 0.000 1.636 249 M HN 0.332 nan 8.290 nan 0.000 0.460 250 S N 1.431 117.236 115.700 0.176 0.000 2.617 250 S HA 0.293 4.763 4.470 -0.000 0.000 0.259 250 S C 0.752 175.534 174.600 0.302 0.000 1.301 250 S CA -0.481 57.842 58.200 0.206 0.000 0.984 250 S CB 0.607 63.866 63.200 0.098 0.000 0.954 250 S HN 0.713 nan 8.310 nan 0.000 0.572 251 N N 1.517 120.327 118.700 0.183 0.000 2.036 251 N HA -0.136 4.604 4.740 -0.000 0.000 0.195 251 N C 1.568 177.198 175.510 0.201 0.000 1.037 251 N CA 1.946 55.102 53.050 0.176 0.000 0.855 251 N CB -0.847 37.595 38.487 -0.075 0.000 1.033 251 N HN 0.723 nan 8.380 nan 0.000 0.423 252 E N 0.969 121.246 120.200 0.128 0.000 2.072 252 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 252 E C 1.922 178.604 176.600 0.136 0.000 0.985 252 E CA 0.922 57.400 56.400 0.130 0.000 0.801 252 E CB -0.202 29.552 29.700 0.090 0.000 0.750 252 E HN 0.518 nan 8.360 nan 0.000 0.452 253 E N 0.082 120.357 120.200 0.125 0.000 2.051 253 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 253 E C 1.967 178.648 176.600 0.135 0.000 0.991 253 E CA 0.786 57.252 56.400 0.111 0.000 0.799 253 E CB -0.138 29.608 29.700 0.075 0.000 0.748 253 E HN 0.083 nan 8.360 nan 0.000 0.449 254 L N 0.884 122.203 121.223 0.160 0.000 2.017 254 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 254 L C 2.200 179.166 176.870 0.160 0.000 1.073 254 L CA 1.618 56.550 54.840 0.154 0.000 0.745 254 L CB -0.554 41.586 42.059 0.133 0.000 0.894 254 L HN 0.212 nan 8.230 nan 0.000 0.432 255 C N -0.304 119.087 119.300 0.151 0.000 2.413 255 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 255 C C 2.645 177.572 174.990 -0.105 0.000 1.248 255 C CA 0.593 59.611 59.018 0.000 0.000 1.742 255 C CB -0.897 26.753 27.740 -0.151 0.000 2.017 255 C HN 0.551 nan 8.230 nan 0.000 0.481 256 E N -0.136 120.084 120.200 0.033 0.000 2.051 256 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 256 E C 1.763 178.410 176.600 0.080 0.000 0.991 256 E CA 1.312 57.761 56.400 0.082 0.000 0.799 256 E CB -0.763 29.011 29.700 0.123 0.000 0.748 256 E HN 0.814 nan 8.360 nan 0.000 0.449 257 Y N 1.740 122.032 120.300 -0.012 0.000 2.070 257 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 257 Y C 2.386 178.256 175.900 -0.049 0.000 1.148 257 Y CA 1.510 59.592 58.100 -0.030 0.000 1.125 257 Y CB -0.546 37.891 38.460 -0.039 0.000 0.975 257 Y HN -0.184 nan 8.280 nan 0.000 0.492 258 V N 0.960 120.820 119.914 -0.091 0.000 2.282 258 V HA -0.389 3.731 4.120 -0.000 0.000 0.249 258 V C 2.456 178.384 176.094 -0.277 0.000 1.057 258 V CA 2.491 64.616 62.300 -0.291 0.000 1.032 258 V CB -0.831 30.707 31.823 -0.475 0.000 0.645 258 V HN 0.419 nan 8.190 nan 0.000 0.447 259 K N 0.601 120.932 120.400 -0.115 0.000 2.074 259 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 259 K C 2.389 178.978 176.600 -0.018 0.000 1.048 259 K CA 2.039 58.353 56.287 0.046 0.000 0.926 259 K CB -0.319 32.290 32.500 0.181 0.000 0.713 259 K HN 0.626 nan 8.250 nan 0.000 0.444 260 S N 0.207 115.858 115.700 -0.081 0.000 2.383 260 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 260 S C 1.917 176.433 174.600 -0.141 0.000 1.026 260 S CA 0.483 58.623 58.200 -0.100 0.000 0.981 260 S CB -0.242 62.886 63.200 -0.120 0.000 0.818 260 S HN 0.275 nan 8.310 nan 0.000 0.472 261 R N 1.210 121.570 120.500 -0.234 0.000 2.115 261 R HA 0.268 4.608 4.340 -0.000 0.000 0.226 261 R C 2.290 178.586 176.300 -0.006 0.000 1.100 261 R CA 0.737 56.779 56.100 -0.097 0.000 0.980 261 R CB -1.285 28.948 30.300 -0.111 0.000 0.875 261 R HN 0.467 nan 8.270 nan 0.000 0.445 262 L N 0.911 122.086 121.223 -0.080 0.000 2.275 262 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 262 L C 2.045 178.907 176.870 -0.014 0.000 1.119 262 L CA 1.046 55.850 54.840 -0.060 0.000 0.790 262 L CB -0.276 41.743 42.059 -0.066 0.000 0.919 262 L HN 0.219 nan 8.230 nan 0.000 0.443 263 E N -0.272 119.927 120.200 -0.002 0.000 2.106 263 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 263 E C 2.083 178.692 176.600 0.014 0.000 0.984 263 E CA 1.650 58.055 56.400 0.009 0.000 0.806 263 E CB 0.069 29.772 29.700 0.006 0.000 0.750 263 E HN 0.513 nan 8.360 nan 0.000 0.458 264 V N -2.719 117.217 119.914 0.036 0.000 3.307 264 V HA 0.172 4.292 4.120 -0.000 0.000 0.253 264 V C 0.664 176.805 176.094 0.078 0.000 1.149 264 V CA -0.014 62.325 62.300 0.066 0.000 1.112 264 V CB 1.031 32.906 31.823 0.087 0.000 0.777 264 V HN -0.010 nan 8.190 nan 0.000 0.464 265 S N 1.300 117.028 115.700 0.045 0.000 2.547 265 S HA 0.469 4.939 4.470 -0.000 0.000 0.281 265 S C -0.218 174.313 174.600 -0.115 0.000 1.118 265 S CA 0.061 58.225 58.200 -0.060 0.000 0.947 265 S CB 1.854 64.932 63.200 -0.205 0.000 1.053 265 S HN 0.665 nan 8.310 nan 0.000 0.482 266 D N 2.477 122.800 120.400 -0.128 0.000 2.402 266 D HA 0.074 4.714 4.640 -0.000 0.000 0.216 266 D C -0.187 175.994 176.300 -0.199 0.000 1.128 266 D CA -0.201 53.716 54.000 -0.139 0.000 0.833 266 D CB 0.107 40.850 40.800 -0.095 0.000 0.971 266 D HN 0.426 nan 8.370 nan 0.000 0.503 267 D N 1.324 121.575 120.400 -0.250 0.000 2.352 267 D HA 0.055 4.695 4.640 -0.000 0.000 0.245 267 D C 1.520 177.620 176.300 -0.333 0.000 1.224 267 D CA -0.300 53.517 54.000 -0.305 0.000 0.879 267 D CB 0.783 41.393 40.800 -0.317 0.000 1.057 267 D HN 0.090 nan 8.370 nan 0.000 0.491 268 L N 2.873 123.916 121.223 -0.300 0.000 2.141 268 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 268 L C 2.107 178.819 176.870 -0.263 0.000 1.094 268 L CA 0.789 55.468 54.840 -0.269 0.000 0.763 268 L CB -0.182 41.741 42.059 -0.227 0.000 0.908 268 L HN 0.446 nan 8.230 nan 0.000 0.437 269 E N 0.360 120.409 120.200 -0.252 0.000 2.051 269 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 269 E C 1.872 178.294 176.600 -0.297 0.000 0.991 269 E CA 1.561 57.831 56.400 -0.218 0.000 0.799 269 E CB -0.118 29.488 29.700 -0.156 0.000 0.748 269 E HN 0.412 nan 8.360 nan 0.000 0.449 270 N N 0.354 118.806 118.700 -0.413 0.000 2.120 270 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 270 N C 1.703 176.702 175.510 -0.853 0.000 1.024 270 N CA 1.146 53.798 53.050 -0.662 0.000 0.852 270 N CB -0.049 37.968 38.487 -0.782 0.000 1.003 270 N HN -0.065 nan 8.380 nan 0.000 0.424 271 V N -0.041 119.493 119.914 -0.634 0.000 2.295 271 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 271 V C 2.536 178.528 176.094 -0.171 0.000 1.049 271 V CA 1.641 63.710 62.300 -0.384 0.000 1.024 271 V CB -0.776 30.875 31.823 -0.286 0.000 0.648 271 V HN 0.540 nan 8.190 nan 0.000 0.447 272 C N 0.369 119.553 119.300 -0.193 0.000 2.413 272 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 272 C C 2.709 177.660 174.990 -0.065 0.000 1.248 272 C CA 1.089 60.036 59.018 -0.117 0.000 1.742 272 C CB -1.496 26.164 27.740 -0.133 0.000 2.017 272 C HN 0.637 nan 8.230 nan 0.000 0.481 273 N N -0.049 118.582 118.700 -0.114 0.000 2.149 273 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 273 N C 1.416 177.005 175.510 0.131 0.000 1.019 273 N CA 1.311 54.339 53.050 -0.037 0.000 0.857 273 N CB -0.391 38.035 38.487 -0.100 0.000 0.997 273 N HN 0.624 nan 8.380 nan 0.000 0.426 274 W N 1.153 122.439 121.300 -0.024 0.000 2.388 274 W HA 0.069 4.728 4.660 -0.000 0.000 0.294 274 W C 2.256 178.817 176.519 0.070 0.000 1.212 274 W CA 0.018 57.375 57.345 0.019 0.000 1.271 274 W CB -1.077 28.399 29.460 0.028 0.000 1.126 274 W HN -0.151 nan 8.180 nan 0.000 0.535 275 V N -0.082 120.023 119.914 0.318 0.000 2.295 275 V HA -0.300 3.819 4.120 -0.000 0.000 0.246 275 V C 2.180 178.266 176.094 -0.014 0.000 1.049 275 V CA 1.763 64.146 62.300 0.138 0.000 1.024 275 V CB -1.306 30.553 31.823 0.060 0.000 0.648 275 V HN -0.071 nan 8.190 nan 0.000 0.447 276 V N 0.095 120.015 119.914 0.009 0.000 2.295 276 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 276 V C 2.297 178.406 176.094 0.025 0.000 1.049 276 V CA 2.220 64.517 62.300 -0.004 0.000 1.024 276 V CB -0.719 31.108 31.823 0.006 0.000 0.648 276 V HN 0.545 nan 8.190 nan 0.000 0.447 277 D N -0.133 120.298 120.400 0.052 0.000 2.117 277 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 277 D C 2.301 178.568 176.300 -0.055 0.000 0.987 277 D CA 1.836 55.880 54.000 0.073 0.000 0.829 277 D CB -0.421 40.417 40.800 0.062 0.000 0.961 277 D HN 0.391 nan 8.370 nan 0.000 0.460 278 T N -0.040 114.391 114.554 -0.204 0.000 2.684 278 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 278 T C 2.240 176.864 174.700 -0.126 0.000 1.036 278 T CA 1.050 62.971 62.100 -0.298 0.000 1.148 278 T CB -0.524 68.065 68.868 -0.465 0.000 0.863 278 T HN 0.242 nan 8.240 nan 0.000 0.436 279 C N 0.803 120.045 119.300 -0.096 0.000 2.440 279 C HA 0.069 4.529 4.460 -0.000 0.000 0.278 279 C C 2.624 177.641 174.990 0.044 0.000 1.295 279 C CA 0.112 59.099 59.018 -0.051 0.000 1.738 279 C CB -1.319 26.375 27.740 -0.077 0.000 1.987 279 C HN 0.488 nan 8.230 nan 0.000 0.492 280 L N 0.483 121.772 121.223 0.111 0.000 2.017 280 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 280 L C 2.421 179.400 176.870 0.180 0.000 1.073 280 L CA 2.137 57.076 54.840 0.165 0.000 0.745 280 L CB -0.927 41.223 42.059 0.153 0.000 0.894 280 L HN 0.361 nan 8.230 nan 0.000 0.432 281 H N -0.029 119.048 119.070 0.011 0.000 2.387 281 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 281 H C 1.917 177.240 175.328 -0.007 0.000 1.099 281 H CA 1.641 57.691 56.048 0.003 0.000 1.315 281 H CB -0.221 29.524 29.762 -0.029 0.000 1.380 281 H HN 0.337 nan 8.280 nan 0.000 0.513 282 K N -0.624 119.834 120.400 0.097 0.000 2.525 282 K HA 0.074 4.394 4.320 -0.000 0.000 0.192 282 K C 0.723 177.334 176.600 0.018 0.000 1.029 282 K CA 0.587 56.891 56.287 0.028 0.000 1.029 282 K CB 0.550 33.041 32.500 -0.016 0.000 0.814 282 K HN 0.506 nan 8.250 nan 0.000 0.503 283 G N 1.037 109.859 108.800 0.037 0.000 2.168 283 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.197 283 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.197 283 G C -0.001 174.896 174.900 -0.006 0.000 0.997 283 G CA 0.046 45.144 45.100 -0.002 0.000 0.658 283 G HN 0.253 nan 8.290 nan 0.000 0.513 284 S N -0.126 115.604 115.700 0.050 0.000 2.510 284 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 284 S C 1.361 176.041 174.600 0.133 0.000 1.284 284 S CA 0.118 58.357 58.200 0.065 0.000 1.059 284 S CB 0.523 63.761 63.200 0.065 0.000 0.901 284 S HN 0.421 nan 8.310 nan 0.000 0.491 285 R N 2.387 122.937 120.500 0.084 0.000 2.468 285 R HA 0.246 4.586 4.340 -0.000 0.000 0.280 285 R C -0.467 176.022 176.300 0.316 0.000 0.963 285 R CA -0.296 55.865 56.100 0.103 0.000 1.083 285 R CB 0.297 30.400 30.300 -0.328 0.000 1.200 285 R HN 0.554 nan 8.270 nan 0.000 0.541 286 D N 0.449 120.995 120.400 0.243 0.000 2.326 286 D HA 0.153 4.793 4.640 -0.000 0.000 0.251 286 D C -0.496 175.918 176.300 0.189 0.000 1.023 286 D CA -0.653 53.482 54.000 0.225 0.000 0.966 286 D CB 0.895 41.795 40.800 0.167 0.000 1.156 286 D HN -0.040 nan 8.370 nan 0.000 0.494 287 N N 0.451 119.251 118.700 0.166 0.000 2.416 287 N HA 0.225 4.965 4.740 -0.000 0.000 0.246 287 N C -0.323 175.251 175.510 0.106 0.000 1.260 287 N CA 0.273 53.401 53.050 0.130 0.000 0.897 287 N CB 0.751 39.312 38.487 0.125 0.000 1.110 287 N HN 0.293 nan 8.380 nan 0.000 0.439 288 M N 0.962 120.612 119.600 0.083 0.000 2.386 288 M HA 0.329 4.809 4.480 -0.000 0.000 0.293 288 M C -1.304 175.027 176.300 0.052 0.000 1.120 288 M CA -0.467 54.862 55.300 0.049 0.000 0.909 288 M CB 2.240 34.850 32.600 0.018 0.000 1.661 288 M HN 0.411 nan 8.290 nan 0.000 0.452 289 S N 2.871 118.595 115.700 0.039 0.000 2.541 289 S HA 0.785 5.255 4.470 -0.000 0.000 0.280 289 S C -1.395 173.198 174.600 -0.012 0.000 1.112 289 S CA -0.728 57.498 58.200 0.044 0.000 0.925 289 S CB 2.276 65.546 63.200 0.118 0.000 1.067 289 S HN 0.722 nan 8.310 nan 0.000 0.479 290 I N 2.268 122.813 120.570 -0.042 0.000 2.656 290 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 290 I C -1.775 174.296 176.117 -0.077 0.000 1.144 290 I CA -0.716 60.540 61.300 -0.072 0.000 1.038 290 I CB 1.520 39.450 38.000 -0.117 0.000 1.244 290 I HN 0.434 nan 8.210 nan 0.000 0.420 291 V N 7.573 127.449 119.914 -0.063 0.000 2.444 291 V HA 0.454 4.574 4.120 -0.000 0.000 0.294 291 V C -0.726 175.302 176.094 -0.111 0.000 1.022 291 V CA -0.627 61.619 62.300 -0.090 0.000 0.850 291 V CB 1.583 33.352 31.823 -0.089 0.000 0.992 291 V HN 0.529 nan 8.190 nan 0.000 0.426 292 L N 6.968 128.108 121.223 -0.139 0.000 2.298 292 L HA 0.722 5.062 4.340 -0.000 0.000 0.284 292 L C -0.631 176.108 176.870 -0.218 0.000 1.013 292 L CA -0.005 54.736 54.840 -0.165 0.000 0.824 292 L CB 1.673 43.610 42.059 -0.204 0.000 1.221 292 L HN 0.439 nan 8.230 nan 0.000 0.418 293 V N 4.909 124.667 119.914 -0.260 0.000 2.378 293 V HA 0.406 4.526 4.120 -0.000 0.000 0.288 293 V C -0.323 175.599 176.094 -0.287 0.000 1.016 293 V CA -0.514 61.535 62.300 -0.419 0.000 0.840 293 V CB 1.229 32.612 31.823 -0.733 0.000 0.994 293 V HN 0.866 nan 8.190 nan 0.000 0.431 294 C N 5.263 124.423 119.300 -0.234 0.000 2.341 294 C HA 0.682 5.142 4.460 -0.000 0.000 0.338 294 C C 0.300 175.165 174.990 -0.208 0.000 1.257 294 C CA -0.784 58.178 59.018 -0.093 0.000 1.883 294 C CB 0.352 28.092 27.740 0.000 0.000 2.334 294 C HN 0.701 nan 8.230 nan 0.000 0.524 295 F N 0.000 120.014 119.950 0.106 0.000 2.286 295 F HA 0.000 4.527 4.527 0.000 0.000 0.279 295 F CA 0.000 58.046 58.000 0.076 0.000 1.383 295 F CB 0.000 39.038 39.000 0.064 0.000 1.145 295 F HN 0.000 nan 8.300 nan 0.000 0.574