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 2bwc_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVELcGRWDA RDVAGGRYRV INNVWGAETA QcIEVGLETG NFTITRADHD DATA SEQUENCE NGNNVAAYPA IYFGcHWGAc TSNSGLPRRV QELSDVRTSW TLTPITTGRW DATA SEQUENCE NAAYDIWFSP VTNSGNGYSG GAELMIWLNW NGGVMPGGSR VATVELAGAT DATA SEQUENCE WEVWYADWDW NYIAYRRTTP TTSVSELDLK AFIDDAVARG YIRPEWYLHA DATA SEQUENCE VETGFELWEG GAGLRSADFS VTVQKL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.711 174.700 0.019 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 V N -1.471 118.455 119.914 0.020 0.000 2.735 3 V HA 0.872 4.990 4.120 -0.003 0.000 0.310 3 V C -0.403 175.695 176.094 0.007 0.000 1.061 3 V CA -0.872 61.434 62.300 0.011 0.000 0.913 3 V CB 1.709 33.537 31.823 0.008 0.000 1.005 3 V HN 1.257 nan 8.190 nan 0.000 0.428 4 E N 3.187 123.386 120.200 -0.001 0.000 2.216 4 E HA 0.663 5.011 4.350 -0.003 0.000 0.279 4 E C -1.434 175.154 176.600 -0.019 0.000 0.997 4 E CA -0.817 55.578 56.400 -0.009 0.000 0.817 4 E CB 1.691 31.384 29.700 -0.012 0.000 1.096 4 E HN 0.820 nan 8.360 nan 0.000 0.393 5 L N 4.660 125.863 121.223 -0.032 0.000 2.319 5 L HA 0.377 4.716 4.340 -0.003 0.000 0.281 5 L C -0.110 176.730 176.870 -0.051 0.000 1.005 5 L CA -0.807 54.008 54.840 -0.042 0.000 0.828 5 L CB 1.382 43.406 42.059 -0.058 0.000 1.227 5 L HN 0.753 nan 8.230 nan 0.000 0.415 6 c N 0.974 119.547 118.600 -0.047 0.000 3.188 6 c HA 0.217 4.785 4.570 -0.003 0.000 0.315 6 c C 1.597 175.646 174.090 -0.069 0.000 1.285 6 c CA -0.390 55.905 56.329 -0.058 0.000 1.729 6 c CB 0.251 42.730 42.510 -0.052 0.000 2.257 6 c HN 0.960 nan 8.230 nan 0.000 0.645 7 G N 0.327 109.094 108.800 -0.055 0.000 2.474 7 G HA2 0.131 4.089 3.960 -0.003 0.000 0.233 7 G HA3 0.131 4.089 3.960 -0.003 0.000 0.233 7 G C 0.849 175.682 174.900 -0.112 0.000 1.278 7 G CA -0.098 44.965 45.100 -0.062 0.000 0.861 7 G HN 0.530 nan 8.290 nan 0.000 0.567 8 R N 0.713 121.084 120.500 -0.215 0.000 2.115 8 R HA -0.031 4.307 4.340 -0.003 0.000 0.230 8 R C 0.820 176.840 176.300 -0.467 0.000 1.111 8 R CA 1.107 56.935 56.100 -0.453 0.000 0.976 8 R CB -0.031 29.844 30.300 -0.709 0.000 0.870 8 R HN 0.736 nan 8.270 nan 0.000 0.445 9 W N 1.057 122.347 121.300 -0.015 0.000 2.693 9 W HA 0.252 4.911 4.660 -0.002 0.000 0.415 9 W C -0.656 175.851 176.519 -0.020 0.000 0.932 9 W CA -1.391 55.945 57.345 -0.016 0.000 2.200 9 W CB 0.611 30.061 29.460 -0.017 0.000 1.188 9 W HN -0.103 nan 8.180 nan 0.000 0.665 10 D N 1.486 121.970 120.400 0.140 0.000 2.362 10 D HA 0.467 5.105 4.640 -0.003 0.000 0.242 10 D C 0.126 176.457 176.300 0.052 0.000 1.132 10 D CA 0.687 54.729 54.000 0.070 0.000 0.907 10 D CB 1.434 42.238 40.800 0.008 0.000 1.195 10 D HN 0.075 nan 8.370 nan 0.000 0.429 11 A N 1.716 124.553 122.820 0.029 0.000 2.605 11 A HA 0.705 5.023 4.320 -0.003 0.000 0.294 11 A C -1.128 176.451 177.584 -0.008 0.000 1.062 11 A CA -0.796 51.243 52.037 0.004 0.000 0.682 11 A CB 1.696 20.722 19.000 0.044 0.000 1.278 11 A HN 0.338 nan 8.150 nan 0.000 0.410 12 R N 1.276 121.757 120.500 -0.031 0.000 2.564 12 R HA 0.353 4.691 4.340 -0.003 0.000 0.284 12 R C -1.755 174.528 176.300 -0.029 0.000 1.031 12 R CA -0.614 55.474 56.100 -0.020 0.000 0.904 12 R CB 2.010 32.301 30.300 -0.015 0.000 1.199 12 R HN 0.881 nan 8.270 nan 0.000 0.443 13 D N 2.849 123.239 120.400 -0.017 0.000 2.351 13 D HA 0.239 4.877 4.640 -0.003 0.000 0.251 13 D C 0.501 176.806 176.300 0.007 0.000 1.137 13 D CA 0.153 54.141 54.000 -0.020 0.000 0.879 13 D CB 1.647 42.440 40.800 -0.013 0.000 1.181 13 D HN 0.257 nan 8.370 nan 0.000 0.448 14 V N -1.648 118.284 119.914 0.030 0.000 3.155 14 V HA 0.796 4.915 4.120 -0.003 0.000 0.313 14 V C 0.153 176.302 176.094 0.092 0.000 1.162 14 V CA -0.806 61.538 62.300 0.075 0.000 1.048 14 V CB 1.231 33.124 31.823 0.117 0.000 1.092 14 V HN 0.704 nan 8.190 nan 0.000 0.447 15 A N 0.436 123.324 122.820 0.113 0.000 2.466 15 A HA 0.199 4.517 4.320 -0.003 0.000 0.295 15 A C 1.894 179.484 177.584 0.010 0.000 1.465 15 A CA 1.341 53.436 52.037 0.096 0.000 0.744 15 A CB -1.806 17.313 19.000 0.199 0.000 1.098 15 A HN 3.165 nan 8.150 nan 0.000 0.402 16 G N -1.392 107.416 108.800 0.014 0.000 2.212 16 G HA2 0.171 4.129 3.960 -0.003 0.000 0.267 16 G HA3 0.171 4.129 3.960 -0.003 0.000 0.267 16 G C 1.254 176.141 174.900 -0.022 0.000 1.002 16 G CA 1.124 46.221 45.100 -0.005 0.000 0.729 16 G HN 3.067 nan 8.290 nan 0.000 0.517 17 G N -1.124 107.661 108.800 -0.025 0.000 2.176 17 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.232 17 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.232 17 G C 1.026 175.880 174.900 -0.076 0.000 0.986 17 G CA 1.215 46.293 45.100 -0.037 0.000 0.643 17 G HN 1.073 nan 8.290 nan 0.000 0.522 18 R N -0.604 119.801 120.500 -0.159 0.000 2.115 18 R HA 0.156 4.494 4.340 -0.003 0.000 0.230 18 R C 0.576 176.660 176.300 -0.360 0.000 1.111 18 R CA 1.228 57.138 56.100 -0.317 0.000 0.976 18 R CB -0.080 29.869 30.300 -0.586 0.000 0.870 18 R HN 0.518 nan 8.270 nan 0.000 0.445 19 Y N -1.475 118.904 120.300 0.132 0.000 2.633 19 Y HA 0.489 5.037 4.550 -0.003 0.000 0.339 19 Y C -0.444 175.378 175.900 -0.131 0.000 1.045 19 Y CA -1.425 56.726 58.100 0.084 0.000 1.098 19 Y CB 1.532 40.124 38.460 0.221 0.000 1.296 19 Y HN -0.210 nan 8.280 nan 0.000 0.494 20 R N 0.578 120.951 120.500 -0.211 0.000 2.604 20 R HA 0.718 5.056 4.340 -0.003 0.000 0.281 20 R C -2.401 173.669 176.300 -0.384 0.000 1.020 20 R CA -0.591 55.279 56.100 -0.383 0.000 0.899 20 R CB 1.874 31.784 30.300 -0.650 0.000 1.205 20 R HN 0.537 nan 8.270 nan 0.000 0.450 21 V N 6.059 125.853 119.914 -0.199 0.000 2.483 21 V HA 0.529 4.648 4.120 -0.003 0.000 0.295 21 V C -0.018 175.971 176.094 -0.175 0.000 1.035 21 V CA -0.653 61.523 62.300 -0.205 0.000 0.896 21 V CB 1.564 33.285 31.823 -0.170 0.000 0.986 21 V HN 0.676 nan 8.190 nan 0.000 0.447 22 I N 0.621 121.068 120.570 -0.206 0.000 2.533 22 I HA 0.524 4.693 4.170 -0.003 0.000 0.290 22 I C 0.710 176.718 176.117 -0.182 0.000 1.056 22 I CA -0.524 60.708 61.300 -0.113 0.000 1.057 22 I CB 1.780 39.771 38.000 -0.015 0.000 1.240 22 I HN 0.532 nan 8.210 nan 0.000 0.423 23 N N 3.492 122.127 118.700 -0.108 0.000 2.188 23 N HA -0.207 4.531 4.740 -0.003 0.000 0.184 23 N C 0.570 176.056 175.510 -0.040 0.000 1.018 23 N CA 0.767 53.745 53.050 -0.120 0.000 0.858 23 N CB 0.060 38.498 38.487 -0.082 0.000 0.989 23 N HN 0.879 nan 8.380 nan 0.000 0.426 24 N N 0.370 119.123 118.700 0.088 0.000 2.669 24 N HA -0.164 4.574 4.740 -0.003 0.000 0.266 24 N C -1.366 174.245 175.510 0.168 0.000 1.024 24 N CA 0.175 53.386 53.050 0.268 0.000 0.766 24 N CB -0.849 37.798 38.487 0.267 0.000 0.898 24 N HN 0.006 nan 8.380 nan 0.000 0.548 25 V N 3.443 123.263 119.914 -0.157 0.000 2.056 25 V HA 0.084 4.202 4.120 -0.003 0.000 0.267 25 V C 1.649 177.475 176.094 -0.446 0.000 1.535 25 V CA -0.145 61.971 62.300 -0.306 0.000 1.475 25 V CB -0.855 30.789 31.823 -0.298 0.000 1.441 25 V HN 0.628 nan 8.190 nan 0.000 0.500 26 W N 1.303 122.486 121.300 -0.196 0.000 2.678 26 W HA 0.172 4.831 4.660 -0.002 0.000 0.256 26 W C 1.190 177.681 176.519 -0.046 0.000 1.280 26 W CA 0.572 57.914 57.345 -0.004 0.000 1.345 26 W CB -0.610 28.992 29.460 0.236 0.000 1.118 26 W HN 0.486 nan 8.180 nan 0.000 0.629 27 G N 1.007 109.160 108.800 -1.079 0.000 2.411 27 G HA2 0.280 4.238 3.960 -0.003 0.000 0.213 27 G HA3 0.280 4.238 3.960 -0.003 0.000 0.213 27 G C 0.609 175.227 174.900 -0.470 0.000 1.166 27 G CA 1.157 45.655 45.100 -1.003 0.000 0.802 27 G HN 0.378 nan 8.290 nan 0.000 0.533 28 A N -0.443 122.144 122.820 -0.388 0.000 2.486 28 A HA 0.662 4.980 4.320 -0.003 0.000 0.277 28 A C 0.678 178.168 177.584 -0.157 0.000 1.282 28 A CA 0.293 52.208 52.037 -0.204 0.000 0.784 28 A CB 0.779 19.706 19.000 -0.122 0.000 1.350 28 A HN 0.058 nan 8.150 nan 0.000 0.454 29 E N -0.212 119.933 120.200 -0.092 0.000 2.489 29 E HA 0.079 4.427 4.350 -0.003 0.000 0.204 29 E C 0.376 176.936 176.600 -0.067 0.000 1.006 29 E CA 0.825 57.171 56.400 -0.090 0.000 0.936 29 E CB -1.090 28.569 29.700 -0.068 0.000 1.002 29 E HN 0.626 nan 8.360 nan 0.000 0.488 30 T N 0.424 114.965 114.554 -0.022 0.000 2.855 30 T HA 0.421 4.769 4.350 -0.003 0.000 0.322 30 T C 0.634 175.279 174.700 -0.091 0.000 1.088 30 T CA -0.045 62.029 62.100 -0.044 0.000 1.104 30 T CB 1.029 69.889 68.868 -0.012 0.000 0.996 30 T HN 0.294 nan 8.240 nan 0.000 0.549 31 A N 1.337 124.063 122.820 -0.157 0.000 2.371 31 A HA 0.537 4.855 4.320 -0.003 0.000 0.257 31 A C 0.217 177.667 177.584 -0.223 0.000 1.089 31 A CA -0.557 51.387 52.037 -0.156 0.000 0.794 31 A CB 0.302 19.224 19.000 -0.129 0.000 1.029 31 A HN 0.916 nan 8.150 nan 0.000 0.488 32 Q N 0.550 120.271 119.800 -0.133 0.000 2.364 32 Q HA 0.487 4.825 4.340 -0.003 0.000 0.257 32 Q C -2.023 173.934 176.000 -0.070 0.000 0.956 32 Q CA -0.524 55.221 55.803 -0.098 0.000 0.924 32 Q CB 1.772 30.535 28.738 0.041 0.000 1.413 32 Q HN 0.865 nan 8.270 nan 0.000 0.418 33 c N 3.770 122.331 118.600 -0.065 0.000 2.802 33 c HA 0.839 5.407 4.570 -0.003 0.000 0.307 33 c C -0.588 173.477 174.090 -0.041 0.000 1.222 33 c CA -0.717 55.579 56.329 -0.055 0.000 1.580 33 c CB 1.072 43.551 42.510 -0.051 0.000 2.119 33 c HN 0.799 nan 8.230 nan 0.000 0.479 34 I N -0.832 119.713 120.570 -0.041 0.000 2.619 34 I HA 0.687 4.856 4.170 -0.003 0.000 0.292 34 I C -0.943 175.184 176.117 0.016 0.000 1.100 34 I CA -0.414 60.884 61.300 -0.004 0.000 1.043 34 I CB 1.816 39.762 38.000 -0.091 0.000 1.239 34 I HN 0.446 nan 8.210 nan 0.000 0.420 35 E N 4.587 124.827 120.200 0.065 0.000 2.130 35 E HA 0.506 4.854 4.350 -0.003 0.000 0.284 35 E C -1.344 175.322 176.600 0.111 0.000 1.018 35 E CA -0.412 56.022 56.400 0.057 0.000 0.817 35 E CB 1.478 31.201 29.700 0.038 0.000 1.078 35 E HN 0.535 nan 8.360 nan 0.000 0.396 36 V N 3.847 123.811 119.914 0.083 0.000 2.417 36 V HA 0.603 4.722 4.120 -0.003 0.000 0.291 36 V C 0.643 176.789 176.094 0.087 0.000 1.024 36 V CA -0.779 61.589 62.300 0.115 0.000 0.861 36 V CB 1.862 33.724 31.823 0.065 0.000 0.985 36 V HN 0.773 nan 8.190 nan 0.000 0.436 37 G N 3.501 112.363 108.800 0.104 0.000 2.338 37 G HA2 0.448 4.406 3.960 -0.003 0.000 0.295 37 G HA3 0.448 4.406 3.960 -0.003 0.000 0.295 37 G C 0.660 175.610 174.900 0.084 0.000 1.132 37 G CA -0.442 44.705 45.100 0.078 0.000 0.922 37 G HN 0.766 nan 8.290 nan 0.000 0.427 38 L N 1.626 122.887 121.223 0.063 0.000 2.275 38 L HA -0.028 4.310 4.340 -0.003 0.000 0.215 38 L C 2.400 179.313 176.870 0.072 0.000 1.119 38 L CA 0.688 55.565 54.840 0.061 0.000 0.790 38 L CB -0.086 41.998 42.059 0.041 0.000 0.919 38 L HN 0.407 nan 8.230 nan 0.000 0.443 39 E N -0.124 120.119 120.200 0.072 0.000 2.076 39 E HA -0.106 4.242 4.350 -0.003 0.000 0.190 39 E C 2.282 178.950 176.600 0.113 0.000 0.979 39 E CA 1.879 58.325 56.400 0.078 0.000 0.807 39 E CB -0.163 29.574 29.700 0.061 0.000 0.761 39 E HN 0.529 nan 8.360 nan 0.000 0.454 40 T N -3.622 111.005 114.554 0.122 0.000 3.040 40 T HA 0.276 4.624 4.350 -0.003 0.000 0.252 40 T C 1.574 176.393 174.700 0.199 0.000 1.064 40 T CA 0.889 63.083 62.100 0.157 0.000 1.110 40 T CB 0.471 69.410 68.868 0.119 0.000 0.921 40 T HN 0.235 nan 8.240 nan 0.000 0.480 41 G N 1.938 110.841 108.800 0.172 0.000 2.157 41 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.248 41 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.248 41 G C -0.164 174.869 174.900 0.221 0.000 0.979 41 G CA -0.184 45.031 45.100 0.190 0.000 0.650 41 G HN 0.622 nan 8.290 nan 0.000 0.529 42 N N 0.480 119.276 118.700 0.159 0.000 2.479 42 N HA 0.595 5.333 4.740 -0.003 0.000 0.257 42 N C -0.074 175.536 175.510 0.165 0.000 1.232 42 N CA 0.842 53.947 53.050 0.091 0.000 0.920 42 N CB 0.485 38.994 38.487 0.037 0.000 1.105 42 N HN 0.711 nan 8.380 nan 0.000 0.444 43 F N -2.372 117.610 119.950 0.053 0.000 2.641 43 F HA 0.580 5.105 4.527 -0.003 0.000 0.308 43 F C -0.752 175.057 175.800 0.016 0.000 1.105 43 F CA -0.914 57.101 58.000 0.026 0.000 0.964 43 F CB 1.088 40.099 39.000 0.017 0.000 1.294 43 F HN 0.075 nan 8.300 nan 0.000 0.442 44 T N 3.432 118.093 114.554 0.178 0.000 2.856 44 T HA 0.545 4.893 4.350 -0.003 0.000 0.283 44 T C -0.213 174.547 174.700 0.098 0.000 1.008 44 T CA -0.541 61.579 62.100 0.033 0.000 0.997 44 T CB 1.554 70.399 68.868 -0.038 0.000 0.992 44 T HN 0.606 nan 8.240 nan 0.000 0.454 45 I N 3.729 124.295 120.570 -0.006 0.000 2.311 45 I HA 0.100 4.268 4.170 -0.003 0.000 0.297 45 I C 1.962 178.038 176.117 -0.069 0.000 1.131 45 I CA -0.227 61.058 61.300 -0.025 0.000 1.289 45 I CB 0.549 38.480 38.000 -0.114 0.000 1.446 45 I HN 0.842 nan 8.210 nan 0.000 0.524 46 T N 2.748 117.278 114.554 -0.040 0.000 2.985 46 T HA -0.031 4.317 4.350 -0.003 0.000 0.266 46 T C 0.934 175.596 174.700 -0.063 0.000 1.076 46 T CA 0.440 62.510 62.100 -0.050 0.000 1.135 46 T CB 0.184 69.032 68.868 -0.033 0.000 0.890 46 T HN 0.547 nan 8.240 nan 0.000 0.480 47 R N 0.138 120.596 120.500 -0.070 0.000 2.548 47 R HA 0.611 4.949 4.340 -0.003 0.000 0.280 47 R C -2.281 173.947 176.300 -0.121 0.000 1.061 47 R CA -0.491 55.555 56.100 -0.090 0.000 0.915 47 R CB 1.836 32.085 30.300 -0.084 0.000 1.210 47 R HN 0.235 nan 8.270 nan 0.000 0.442 48 A N 3.686 126.409 122.820 -0.162 0.000 2.547 48 A HA 0.286 4.604 4.320 -0.003 0.000 0.279 48 A C -1.370 176.010 177.584 -0.340 0.000 1.088 48 A CA -0.741 51.127 52.037 -0.283 0.000 0.796 48 A CB 1.105 20.040 19.000 -0.109 0.000 1.308 48 A HN 0.770 nan 8.150 nan 0.000 0.415 49 D N 2.426 122.526 120.400 -0.501 0.000 2.895 49 D HA 0.122 4.760 4.640 -0.003 0.000 0.258 49 D C -0.312 175.812 176.300 -0.294 0.000 1.311 49 D CA 0.047 53.864 54.000 -0.306 0.000 0.843 49 D CB 0.061 40.738 40.800 -0.205 0.000 1.055 49 D HN 0.575 nan 8.370 nan 0.000 0.486 50 H N 0.731 119.791 119.070 -0.016 0.000 2.582 50 H HA 0.148 4.703 4.556 -0.003 0.000 0.345 50 H C 0.613 175.955 175.328 0.024 0.000 1.104 50 H CA 0.118 56.158 56.048 -0.013 0.000 1.390 50 H CB 2.176 31.928 29.762 -0.018 0.000 1.461 50 H HN 0.052 nan 8.280 nan 0.000 0.551 51 D N 0.769 121.254 120.400 0.141 0.000 2.460 51 D HA -0.081 4.557 4.640 -0.003 0.000 0.263 51 D C 1.026 177.383 176.300 0.095 0.000 1.209 51 D CA 0.029 54.090 54.000 0.103 0.000 0.818 51 D CB 0.234 41.068 40.800 0.057 0.000 1.239 51 D HN 0.600 nan 8.370 nan 0.000 0.530 52 N N 0.949 119.698 118.700 0.082 0.000 2.091 52 N HA -0.085 4.653 4.740 -0.003 0.000 0.193 52 N C 1.293 176.866 175.510 0.103 0.000 1.021 52 N CA 1.384 54.473 53.050 0.066 0.000 0.862 52 N CB -0.597 37.903 38.487 0.021 0.000 1.018 52 N HN 0.181 nan 8.380 nan 0.000 0.429 53 G N 0.217 109.121 108.800 0.174 0.000 2.915 53 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.686 53 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.686 53 G C 0.138 175.150 174.900 0.187 0.000 1.414 53 G CA 0.212 45.419 45.100 0.179 0.000 1.053 53 G HN 0.840 nan 8.290 nan 0.000 0.598 54 N N -0.845 117.954 118.700 0.165 0.000 2.887 54 N HA -0.271 4.467 4.740 -0.003 0.000 0.219 54 N C 0.215 175.933 175.510 0.347 0.000 0.855 54 N CA 1.914 55.049 53.050 0.141 0.000 1.164 54 N CB -0.882 37.652 38.487 0.077 0.000 0.969 54 N HN 0.813 nan 8.380 nan 0.000 0.610 55 N N 0.751 119.671 118.700 0.366 0.000 2.321 55 N HA 0.330 5.068 4.740 -0.003 0.000 0.299 55 N C -0.745 174.798 175.510 0.054 0.000 1.048 55 N CA -0.338 52.848 53.050 0.227 0.000 0.836 55 N CB 2.213 40.737 38.487 0.062 0.000 1.269 55 N HN -0.018 nan 8.380 nan 0.000 0.486 56 V N 1.700 121.451 119.914 -0.273 0.000 2.572 56 V HA 0.130 4.248 4.120 -0.003 0.000 0.291 56 V C 1.424 177.027 176.094 -0.819 0.000 1.039 56 V CA 0.089 61.927 62.300 -0.770 0.000 1.055 56 V CB 0.813 32.272 31.823 -0.608 0.000 0.969 56 V HN 0.863 nan 8.190 nan 0.000 0.482 57 A N 3.919 126.297 122.820 -0.737 0.000 1.984 57 A HA 0.697 5.016 4.320 -0.003 0.000 0.214 57 A C 0.982 177.975 177.584 -0.985 0.000 1.173 57 A CA 1.024 52.590 52.037 -0.784 0.000 0.673 57 A CB 0.087 18.649 19.000 -0.729 0.000 0.830 57 A HN 1.334 nan 8.150 nan 0.000 0.453 58 A N -2.684 119.630 122.820 -0.842 0.000 2.566 58 A HA 0.542 4.860 4.320 -0.003 0.000 0.290 58 A C -1.631 175.963 177.584 0.017 0.000 1.071 58 A CA -0.271 51.464 52.037 -0.504 0.000 0.658 58 A CB 0.243 19.001 19.000 -0.404 0.000 1.285 58 A HN 0.911 nan 8.150 nan 0.000 0.427 59 Y N 1.379 121.777 120.300 0.163 0.000 2.497 59 Y HA 0.426 4.974 4.550 -0.004 0.000 0.333 59 Y C -2.734 173.256 175.900 0.150 0.000 1.046 59 Y CA -2.609 55.624 58.100 0.222 0.000 1.160 59 Y CB 1.221 39.901 38.460 0.368 0.000 1.123 59 Y HN 0.466 nan 8.280 nan 0.000 0.638 60 P HA 0.355 nan 4.420 nan 0.000 0.266 60 P C -0.519 176.540 177.300 -0.402 0.000 1.195 60 P CA 0.624 63.599 63.100 -0.208 0.000 0.768 60 P CB 1.792 33.438 31.700 -0.090 0.000 0.838 61 A N 3.394 125.905 122.820 -0.515 0.000 2.564 61 A HA 0.700 5.018 4.320 -0.003 0.000 0.291 61 A C -1.677 175.708 177.584 -0.333 0.000 1.102 61 A CA -0.676 51.084 52.037 -0.463 0.000 0.660 61 A CB 1.048 19.562 19.000 -0.811 0.000 1.283 61 A HN 0.545 nan 8.150 nan 0.000 0.430 62 I N 0.427 120.785 120.570 -0.353 0.000 2.545 62 I HA 0.788 4.956 4.170 -0.003 0.000 0.292 62 I C -1.441 174.366 176.117 -0.518 0.000 1.040 62 I CA -0.874 60.162 61.300 -0.440 0.000 1.068 62 I CB 1.832 39.493 38.000 -0.564 0.000 1.251 62 I HN 0.912 nan 8.210 nan 0.000 0.424 63 Y N 5.298 125.469 120.300 -0.216 0.000 2.615 63 Y HA 0.668 5.216 4.550 -0.003 0.000 0.341 63 Y C -2.113 174.083 175.900 0.493 0.000 1.089 63 Y CA -1.634 56.517 58.100 0.085 0.000 1.049 63 Y CB 1.152 39.667 38.460 0.091 0.000 1.296 63 Y HN 0.472 nan 8.280 nan 0.000 0.470 64 F N 1.959 122.306 119.950 0.661 0.000 2.493 64 F HA 0.799 5.324 4.527 -0.003 0.000 0.329 64 F C 0.228 176.322 175.800 0.490 0.000 1.126 64 F CA 0.360 58.704 58.000 0.573 0.000 0.937 64 F CB 1.398 40.737 39.000 0.565 0.000 1.146 64 F HN 1.201 nan 8.300 nan 0.000 0.442 65 G N 3.140 111.859 108.800 -0.135 0.000 2.408 65 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.204 65 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.204 65 G C -1.699 173.304 174.900 0.172 0.000 1.186 65 G CA -0.474 44.553 45.100 -0.120 0.000 1.139 65 G HN 0.890 nan 8.290 nan 0.000 0.563 66 c N 0.061 118.746 118.600 0.141 0.000 2.322 66 c HA 0.711 5.279 4.570 -0.003 0.000 0.324 66 c C -0.081 174.030 174.090 0.036 0.000 1.249 66 c CA -0.484 55.922 56.329 0.128 0.000 1.453 66 c CB 0.041 42.606 42.510 0.093 0.000 2.145 66 c HN 0.858 nan 8.230 nan 0.000 0.466 67 H N 2.211 121.156 119.070 -0.209 0.000 2.623 67 H HA 0.260 4.814 4.556 -0.003 0.000 0.299 67 H C 0.146 175.468 175.328 -0.011 0.000 1.052 67 H CA -0.015 55.868 56.048 -0.274 0.000 1.231 67 H CB 0.186 29.423 29.762 -0.874 0.000 1.389 67 H HN 0.845 nan 8.280 nan 0.000 0.469 68 W N 4.457 125.359 121.300 -0.663 0.000 5.963 68 W HA -0.257 4.402 4.660 -0.002 0.000 0.400 68 W C 1.075 177.338 176.519 -0.426 0.000 1.530 68 W CA 1.426 58.358 57.345 -0.689 0.000 1.004 68 W CB -1.551 27.475 29.460 -0.723 0.000 2.706 68 W HN 1.125 nan 8.180 nan 0.000 1.495 69 G N -1.203 107.445 108.800 -0.253 0.000 2.320 69 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.242 69 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.242 69 G C 0.338 175.216 174.900 -0.036 0.000 1.033 69 G CA 0.252 45.263 45.100 -0.149 0.000 0.620 69 G HN 1.424 nan 8.290 nan 0.000 0.517 70 A N 0.569 123.412 122.820 0.037 0.000 2.437 70 A HA 0.574 4.892 4.320 -0.003 0.000 0.303 70 A C 0.731 178.441 177.584 0.210 0.000 1.324 70 A CA 0.585 52.695 52.037 0.122 0.000 0.983 70 A CB -0.332 18.780 19.000 0.187 0.000 1.142 70 A HN 0.977 nan 8.150 nan 0.000 0.541 71 c N 2.198 120.877 118.600 0.131 0.000 2.370 71 c HA 0.685 5.253 4.570 -0.003 0.000 0.354 71 c C 1.492 175.646 174.090 0.106 0.000 1.218 71 c CA -0.177 56.234 56.329 0.137 0.000 2.154 71 c CB 0.860 43.394 42.510 0.040 0.000 2.391 71 c HN 0.928 nan 8.230 nan 0.000 0.540 72 T N 0.520 115.122 114.554 0.081 0.000 2.729 72 T HA 0.275 4.623 4.350 -0.003 0.000 0.298 72 T C 0.078 174.757 174.700 -0.034 0.000 1.013 72 T CA -0.510 61.586 62.100 -0.008 0.000 0.957 72 T CB 0.215 69.061 68.868 -0.036 0.000 1.130 72 T HN 0.626 nan 8.240 nan 0.000 0.526 73 S N 1.542 117.218 115.700 -0.040 0.000 2.489 73 S HA 0.307 4.775 4.470 -0.003 0.000 0.277 73 S C 0.527 175.109 174.600 -0.031 0.000 1.230 73 S CA -0.468 57.713 58.200 -0.032 0.000 1.053 73 S CB -0.028 63.157 63.200 -0.025 0.000 0.955 73 S HN 0.904 nan 8.310 nan 0.000 0.488 74 N N 2.027 120.711 118.700 -0.026 0.000 2.699 74 N HA -0.222 4.516 4.740 -0.003 0.000 0.256 74 N C 1.029 176.538 175.510 -0.001 0.000 0.993 74 N CA 0.742 53.786 53.050 -0.010 0.000 0.759 74 N CB -0.898 37.595 38.487 0.009 0.000 0.906 74 N HN 0.658 nan 8.380 nan 0.000 0.541 75 S N -0.995 114.643 115.700 -0.103 0.000 2.436 75 S HA 0.192 4.660 4.470 -0.003 0.000 0.228 75 S C 1.836 176.401 174.600 -0.058 0.000 1.014 75 S CA 1.057 59.092 58.200 -0.276 0.000 0.950 75 S CB 0.058 62.764 63.200 -0.823 0.000 0.784 75 S HN 1.403 nan 8.310 nan 0.000 0.504 76 G N 0.595 109.375 108.800 -0.033 0.000 2.175 76 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.244 76 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.244 76 G C -0.107 174.797 174.900 0.007 0.000 0.982 76 G CA 0.335 45.451 45.100 0.027 0.000 0.641 76 G HN 0.544 nan 8.290 nan 0.000 0.527 77 L N 1.431 122.614 121.223 -0.067 0.000 2.322 77 L HA 0.608 4.946 4.340 -0.003 0.000 0.269 77 L C -1.636 175.190 176.870 -0.074 0.000 1.012 77 L CA -2.434 52.369 54.840 -0.061 0.000 0.815 77 L CB 1.765 43.764 42.059 -0.100 0.000 1.295 77 L HN -0.058 nan 8.230 nan 0.000 0.438 78 P HA 0.254 nan 4.420 nan 0.000 0.274 78 P C -1.315 176.016 177.300 0.050 0.000 1.237 78 P CA -0.450 62.564 63.100 -0.143 0.000 0.793 78 P CB 1.521 32.928 31.700 -0.488 0.000 0.977 79 R N 0.897 121.512 120.500 0.191 0.000 2.604 79 R HA 0.319 4.657 4.340 -0.003 0.000 0.270 79 R C -0.363 176.041 176.300 0.173 0.000 1.052 79 R CA -0.818 55.438 56.100 0.259 0.000 0.902 79 R CB 1.753 32.131 30.300 0.129 0.000 1.233 79 R HN 0.386 nan 8.270 nan 0.000 0.455 80 R N 1.952 122.418 120.500 -0.056 0.000 2.570 80 R HA 0.016 4.354 4.340 -0.003 0.000 0.277 80 R C 1.188 177.478 176.300 -0.017 0.000 1.039 80 R CA -0.162 55.792 56.100 -0.243 0.000 1.065 80 R CB 0.677 30.774 30.300 -0.338 0.000 0.964 80 R HN 0.428 nan 8.270 nan 0.000 0.428 81 V N 3.061 123.010 119.914 0.057 0.000 2.324 81 V HA -0.316 3.802 4.120 -0.003 0.000 0.250 81 V C 2.377 178.492 176.094 0.035 0.000 1.060 81 V CA 2.250 64.615 62.300 0.108 0.000 1.042 81 V CB -0.675 31.227 31.823 0.131 0.000 0.650 81 V HN 0.834 nan 8.190 nan 0.000 0.450 82 Q N -0.003 119.790 119.800 -0.013 0.000 2.500 82 Q HA -0.163 4.175 4.340 -0.003 0.000 0.213 82 Q C 1.329 177.322 176.000 -0.012 0.000 0.974 82 Q CA 1.476 57.264 55.803 -0.025 0.000 0.918 82 Q CB -0.275 28.434 28.738 -0.049 0.000 0.980 82 Q HN 0.683 nan 8.270 nan 0.000 0.505 83 E N 0.523 120.723 120.200 -0.001 0.000 2.501 83 E HA 0.246 4.594 4.350 -0.003 0.000 0.201 83 E C -0.495 176.124 176.600 0.032 0.000 1.016 83 E CA -0.237 56.170 56.400 0.013 0.000 0.920 83 E CB 0.579 30.288 29.700 0.015 0.000 1.023 83 E HN 0.303 nan 8.360 nan 0.000 0.474 84 L N 0.962 122.209 121.223 0.039 0.000 2.295 84 L HA 0.233 4.571 4.340 -0.003 0.000 0.285 84 L C 1.196 178.087 176.870 0.036 0.000 1.035 84 L CA -0.305 54.567 54.840 0.052 0.000 0.806 84 L CB 1.660 43.766 42.059 0.078 0.000 1.214 84 L HN 0.025 nan 8.230 nan 0.000 0.426 85 S N -0.405 115.314 115.700 0.033 0.000 2.497 85 S HA 0.165 4.633 4.470 -0.003 0.000 0.218 85 S C 0.021 174.633 174.600 0.020 0.000 1.023 85 S CA -0.123 58.089 58.200 0.020 0.000 0.913 85 S CB 0.310 63.520 63.200 0.017 0.000 0.800 85 S HN 0.727 nan 8.310 nan 0.000 0.505 86 D N -0.564 119.854 120.400 0.029 0.000 2.745 86 D HA 0.503 5.142 4.640 -0.003 0.000 0.221 86 D C -1.963 174.356 176.300 0.033 0.000 1.237 86 D CA -0.369 53.646 54.000 0.024 0.000 0.781 86 D CB 2.124 42.932 40.800 0.014 0.000 1.575 86 D HN 0.022 nan 8.370 nan 0.000 0.482 87 V N 3.757 123.687 119.914 0.028 0.000 2.569 87 V HA 0.657 4.776 4.120 -0.003 0.000 0.301 87 V C -0.422 175.666 176.094 -0.009 0.000 1.044 87 V CA -0.791 61.523 62.300 0.024 0.000 0.874 87 V CB 1.675 33.532 31.823 0.056 0.000 1.002 87 V HN 0.461 nan 8.190 nan 0.000 0.424 88 R N 1.772 122.246 120.500 -0.043 0.000 2.803 88 R HA 0.873 5.212 4.340 -0.003 0.000 0.276 88 R C -0.594 175.636 176.300 -0.116 0.000 0.978 88 R CA -0.598 55.464 56.100 -0.063 0.000 0.939 88 R CB 2.333 32.603 30.300 -0.050 0.000 1.179 88 R HN 0.732 nan 8.270 nan 0.000 0.472 89 T N -0.523 113.964 114.554 -0.111 0.000 2.889 89 T HA 0.533 4.881 4.350 -0.003 0.000 0.315 89 T C -1.312 173.370 174.700 -0.030 0.000 1.291 89 T CA -0.292 61.728 62.100 -0.134 0.000 1.028 89 T CB 1.448 70.241 68.868 -0.125 0.000 1.235 89 T HN 0.446 nan 8.240 nan 0.000 0.491 90 S N 1.355 117.050 115.700 -0.007 0.000 2.549 90 S HA 0.866 5.335 4.470 -0.003 0.000 0.280 90 S C -2.037 172.750 174.600 0.312 0.000 1.109 90 S CA -0.682 57.592 58.200 0.123 0.000 0.905 90 S CB 1.661 64.891 63.200 0.049 0.000 1.081 90 S HN 0.705 nan 8.310 nan 0.000 0.477 91 W N 1.158 122.533 121.300 0.125 0.000 3.464 91 W HA 0.498 5.156 4.660 -0.004 0.000 0.292 91 W C -1.840 174.735 176.519 0.093 0.000 1.262 91 W CA -0.220 57.209 57.345 0.140 0.000 1.202 91 W CB 0.837 30.431 29.460 0.223 0.000 1.334 91 W HN 0.503 nan 8.180 nan 0.000 0.561 92 T N 5.674 120.007 114.554 -0.367 0.000 2.840 92 T HA 0.605 4.953 4.350 -0.003 0.000 0.287 92 T C -0.696 173.462 174.700 -0.903 0.000 0.991 92 T CA -0.570 61.251 62.100 -0.466 0.000 0.964 92 T CB 0.618 69.357 68.868 -0.215 0.000 0.954 92 T HN 0.528 nan 8.240 nan 0.000 0.438 93 L N 0.822 121.504 121.223 -0.901 0.000 2.330 93 L HA 0.955 5.293 4.340 -0.003 0.000 0.271 93 L C -0.289 176.374 176.870 -0.344 0.000 1.013 93 L CA -0.477 53.883 54.840 -0.799 0.000 0.816 93 L CB 1.630 43.116 42.059 -0.954 0.000 1.287 93 L HN 0.364 nan 8.230 nan 0.000 0.435 94 T N 2.999 117.413 114.554 -0.234 0.000 2.893 94 T HA 0.464 4.812 4.350 -0.003 0.000 0.324 94 T C -2.512 172.070 174.700 -0.196 0.000 1.082 94 T CA -0.873 61.114 62.100 -0.188 0.000 0.983 94 T CB 1.010 69.762 68.868 -0.193 0.000 1.005 94 T HN 0.598 nan 8.240 nan 0.000 0.475 95 P HA 0.467 nan 4.420 nan 0.000 0.274 95 P C -0.496 176.773 177.300 -0.051 0.000 1.256 95 P CA -0.594 62.493 63.100 -0.022 0.000 0.795 95 P CB 0.934 32.737 31.700 0.173 0.000 1.038 96 I N -3.934 116.692 120.570 0.093 0.000 3.074 96 I HA 0.438 4.606 4.170 -0.003 0.000 0.310 96 I C 0.916 177.217 176.117 0.306 0.000 1.153 96 I CA -0.869 60.494 61.300 0.104 0.000 0.993 96 I CB 1.950 39.920 38.000 -0.050 0.000 1.237 96 I HN 0.261 nan 8.210 nan 0.000 0.443 97 T N -1.446 113.216 114.554 0.179 0.000 3.081 97 T HA 0.110 4.458 4.350 -0.003 0.000 0.255 97 T C 0.783 175.586 174.700 0.173 0.000 1.113 97 T CA 0.790 62.983 62.100 0.155 0.000 1.082 97 T CB -0.667 68.250 68.868 0.081 0.000 0.939 97 T HN 0.878 nan 8.240 nan 0.000 0.506 98 T N -1.655 113.036 114.554 0.229 0.000 2.916 98 T HA 0.705 5.053 4.350 -0.003 0.000 0.292 98 T C 0.163 175.085 174.700 0.369 0.000 1.055 98 T CA -0.284 61.946 62.100 0.215 0.000 1.009 98 T CB 1.810 70.757 68.868 0.131 0.000 1.118 98 T HN 1.099 nan 8.240 nan 0.000 0.497 99 G N 0.990 109.955 108.800 0.275 0.000 2.541 99 G HA2 0.103 4.061 3.960 -0.003 0.000 0.686 99 G HA3 0.103 4.061 3.960 -0.003 0.000 0.686 99 G C -1.210 173.818 174.900 0.213 0.000 1.286 99 G CA -1.230 44.086 45.100 0.361 0.000 0.894 99 G HN 0.866 nan 8.290 nan 0.000 0.575 100 R N 0.984 121.658 120.500 0.290 0.000 2.312 100 R HA 0.588 4.926 4.340 -0.003 0.000 0.310 100 R C 0.107 176.699 176.300 0.487 0.000 1.064 100 R CA -0.528 55.670 56.100 0.163 0.000 0.983 100 R CB 0.816 31.217 30.300 0.168 0.000 1.139 100 R HN 0.715 nan 8.270 nan 0.000 0.536 101 W N 1.228 122.792 121.300 0.441 0.000 2.937 101 W HA 0.398 5.056 4.660 -0.004 0.000 0.360 101 W C -1.598 175.220 176.519 0.498 0.000 1.215 101 W CA -1.023 56.667 57.345 0.575 0.000 1.183 101 W CB 0.551 30.226 29.460 0.359 0.000 1.458 101 W HN 0.378 nan 8.180 nan 0.000 0.574 102 N N 0.586 119.809 118.700 0.871 0.000 2.455 102 N HA 0.701 5.440 4.740 -0.003 0.000 0.278 102 N C -1.862 174.113 175.510 0.775 0.000 1.291 102 N CA -0.729 52.673 53.050 0.587 0.000 0.780 102 N CB 1.814 40.177 38.487 -0.208 0.000 1.520 102 N HN 0.724 nan 8.380 nan 0.000 0.486 103 A N -0.258 122.947 122.820 0.642 0.000 2.360 103 A HA 0.871 5.189 4.320 -0.003 0.000 0.309 103 A C -0.861 176.952 177.584 0.381 0.000 1.311 103 A CA -0.249 52.110 52.037 0.537 0.000 0.805 103 A CB -0.331 19.044 19.000 0.625 0.000 1.144 103 A HN 1.123 nan 8.150 nan 0.000 0.486 104 A N 1.754 124.665 122.820 0.151 0.000 2.606 104 A HA 0.729 5.047 4.320 -0.003 0.000 0.293 104 A C -1.462 176.117 177.584 -0.008 0.000 1.082 104 A CA -0.545 51.572 52.037 0.132 0.000 0.685 104 A CB 0.664 19.621 19.000 -0.071 0.000 1.284 104 A HN 0.642 nan 8.150 nan 0.000 0.408 105 Y N 0.496 120.791 120.300 -0.008 0.000 2.301 105 Y HA 0.466 5.014 4.550 -0.003 0.000 0.328 105 Y C 0.161 176.051 175.900 -0.017 0.000 1.242 105 Y CA 0.789 58.851 58.100 -0.064 0.000 1.323 105 Y CB 1.117 39.519 38.460 -0.097 0.000 1.266 105 Y HN 0.660 nan 8.280 nan 0.000 0.527 106 D N 2.665 123.132 120.400 0.112 0.000 2.575 106 D HA 0.414 5.052 4.640 -0.003 0.000 0.250 106 D C -1.335 174.879 176.300 -0.145 0.000 1.279 106 D CA -0.250 53.697 54.000 -0.089 0.000 0.925 106 D CB 0.621 41.354 40.800 -0.111 0.000 1.261 106 D HN 0.365 nan 8.370 nan 0.000 0.567 107 I N 2.934 123.333 120.570 -0.285 0.000 2.389 107 I HA 0.448 4.616 4.170 -0.003 0.000 0.288 107 I C -0.646 175.154 176.117 -0.530 0.000 0.999 107 I CA -0.891 60.251 61.300 -0.263 0.000 1.129 107 I CB 1.385 39.353 38.000 -0.053 0.000 1.288 107 I HN 0.182 nan 8.210 nan 0.000 0.444 108 W N 5.896 126.914 121.300 -0.470 0.000 2.469 108 W HA 0.638 5.296 4.660 -0.003 0.000 0.320 108 W C -0.740 175.377 176.519 -0.669 0.000 1.086 108 W CA -0.327 56.596 57.345 -0.704 0.000 1.211 108 W CB 1.328 29.878 29.460 -1.516 0.000 1.298 108 W HN 0.160 nan 8.180 nan 0.000 0.525 109 F N 1.600 121.593 119.950 0.071 0.000 2.613 109 F HA 0.696 5.221 4.527 -0.003 0.000 0.314 109 F C 0.243 176.166 175.800 0.204 0.000 1.075 109 F CA -1.077 57.070 58.000 0.244 0.000 0.945 109 F CB 2.077 41.243 39.000 0.277 0.000 1.310 109 F HN 0.198 nan 8.300 nan 0.000 0.467 110 S N 0.197 116.142 115.700 0.408 0.000 2.567 110 S HA 0.512 4.980 4.470 -0.003 0.000 0.270 110 S C -2.910 171.657 174.600 -0.055 0.000 1.152 110 S CA -1.196 57.007 58.200 0.004 0.000 0.835 110 S CB 1.943 65.214 63.200 0.118 0.000 1.115 110 S HN 0.193 nan 8.310 nan 0.000 0.459 111 P HA 0.094 nan 4.420 nan 0.000 0.226 111 P C 0.464 177.948 177.300 0.307 0.000 1.153 111 P CA 0.904 64.009 63.100 0.008 0.000 0.777 111 P CB -0.150 31.545 31.700 -0.008 0.000 0.794 112 V N -5.007 115.034 119.914 0.211 0.000 3.019 112 V HA 0.454 4.573 4.120 -0.003 0.000 0.317 112 V C 1.439 177.504 176.094 -0.048 0.000 1.094 112 V CA -0.227 62.138 62.300 0.107 0.000 1.000 112 V CB 0.950 32.771 31.823 -0.004 0.000 1.060 112 V HN -0.069 nan 8.190 nan 0.000 0.443 113 T N -1.679 112.663 114.554 -0.352 0.000 3.055 113 T HA 0.024 4.372 4.350 -0.003 0.000 0.265 113 T C 0.800 175.452 174.700 -0.079 0.000 1.111 113 T CA 0.814 62.660 62.100 -0.423 0.000 1.118 113 T CB -0.496 68.067 68.868 -0.507 0.000 0.909 113 T HN 0.689 nan 8.240 nan 0.000 0.501 114 N N 2.064 120.686 118.700 -0.129 0.000 2.419 114 N HA 0.217 4.955 4.740 -0.003 0.000 0.264 114 N C 0.356 175.640 175.510 -0.376 0.000 1.031 114 N CA -0.021 52.911 53.050 -0.197 0.000 0.951 114 N CB 1.531 39.910 38.487 -0.180 0.000 1.101 114 N HN 0.396 nan 8.380 nan 0.000 0.488 115 S N 0.900 116.279 115.700 -0.535 0.000 2.650 115 S HA 0.181 4.649 4.470 -0.003 0.000 0.240 115 S C 1.579 175.666 174.600 -0.855 0.000 1.007 115 S CA -0.132 57.466 58.200 -1.003 0.000 0.984 115 S CB 0.175 62.508 63.200 -1.445 0.000 0.910 115 S HN 0.490 nan 8.310 nan 0.000 0.509 116 G N 2.563 111.071 108.800 -0.488 0.000 2.485 116 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.221 116 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.221 116 G C 0.974 175.692 174.900 -0.303 0.000 1.115 116 G CA 0.776 45.680 45.100 -0.326 0.000 0.751 116 G HN 0.654 nan 8.290 nan 0.000 0.567 117 N N -0.698 117.751 118.700 -0.419 0.000 2.338 117 N HA 0.383 5.121 4.740 -0.003 0.000 0.251 117 N C 0.835 176.035 175.510 -0.517 0.000 1.199 117 N CA 0.402 53.264 53.050 -0.314 0.000 0.879 117 N CB 0.344 38.698 38.487 -0.222 0.000 1.159 117 N HN 0.389 nan 8.380 nan 0.000 0.514 118 G N 0.793 108.875 108.800 -1.196 0.000 2.548 118 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.208 118 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.208 118 G C -0.991 172.825 174.900 -1.806 0.000 1.308 118 G CA -0.483 43.565 45.100 -1.753 0.000 0.924 118 G HN 0.308 nan 8.290 nan 0.000 0.540 119 Y N 0.519 120.224 120.300 -0.990 0.000 2.666 119 Y HA 0.625 5.173 4.550 -0.003 0.000 0.264 119 Y C 1.205 176.941 175.900 -0.274 0.000 1.054 119 Y CA 0.029 57.736 58.100 -0.656 0.000 1.121 119 Y CB 0.709 38.764 38.460 -0.674 0.000 1.190 119 Y HN 0.716 nan 8.280 nan 0.000 0.587 120 S N 0.773 116.435 115.700 -0.063 0.000 2.558 120 S HA 0.315 4.783 4.470 -0.003 0.000 0.293 120 S C 1.489 176.137 174.600 0.081 0.000 1.292 120 S CA 1.364 59.659 58.200 0.158 0.000 1.063 120 S CB 0.238 63.491 63.200 0.089 0.000 0.831 120 S HN 1.166 nan 8.310 nan 0.000 0.499 121 G N 2.993 111.891 108.800 0.164 0.000 2.184 121 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.264 121 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.264 121 G C 0.617 175.381 174.900 -0.228 0.000 0.975 121 G CA 0.478 45.609 45.100 0.052 0.000 0.642 121 G HN 1.270 nan 8.290 nan 0.000 0.536 122 G N -0.580 108.110 108.800 -0.184 0.000 3.271 122 G HA2 0.939 4.897 3.960 -0.003 0.000 0.174 122 G HA3 0.939 4.897 3.960 -0.003 0.000 0.174 122 G C 0.003 174.908 174.900 0.008 0.000 1.385 122 G CA 0.792 45.556 45.100 -0.560 0.000 0.979 122 G HN 1.739 nan 8.290 nan 0.000 0.610 123 A N -1.191 121.787 122.820 0.264 0.000 2.606 123 A HA 0.716 5.034 4.320 -0.003 0.000 0.293 123 A C -1.382 176.390 177.584 0.315 0.000 1.082 123 A CA -0.389 51.907 52.037 0.432 0.000 0.685 123 A CB 1.755 20.997 19.000 0.404 0.000 1.284 123 A HN 0.612 nan 8.150 nan 0.000 0.408 124 E N 1.220 121.534 120.200 0.189 0.000 2.244 124 E HA 0.547 4.896 4.350 -0.003 0.000 0.260 124 E C -1.962 174.562 176.600 -0.126 0.000 0.884 124 E CA -0.419 55.794 56.400 -0.311 0.000 0.777 124 E CB 1.328 30.688 29.700 -0.567 0.000 1.197 124 E HN 0.663 nan 8.360 nan 0.000 0.416 125 L N 6.169 127.358 121.223 -0.056 0.000 2.298 125 L HA 0.516 4.855 4.340 -0.003 0.000 0.284 125 L C -0.890 175.966 176.870 -0.023 0.000 1.013 125 L CA -0.475 54.387 54.840 0.037 0.000 0.824 125 L CB 0.864 43.074 42.059 0.251 0.000 1.221 125 L HN 0.663 nan 8.230 nan 0.000 0.418 126 M N 5.761 125.346 119.600 -0.024 0.000 2.537 126 M HA 0.499 4.977 4.480 -0.003 0.000 0.324 126 M C -0.897 175.548 176.300 0.242 0.000 1.187 126 M CA -0.572 54.799 55.300 0.119 0.000 0.993 126 M CB 2.344 35.095 32.600 0.250 0.000 1.666 126 M HN 0.469 nan 8.290 nan 0.000 0.461 127 I N 1.599 122.350 120.570 0.302 0.000 2.493 127 I HA 0.229 4.397 4.170 -0.003 0.000 0.279 127 I C -1.513 174.964 176.117 0.599 0.000 1.045 127 I CA -0.483 60.975 61.300 0.264 0.000 1.106 127 I CB 1.044 38.895 38.000 -0.249 0.000 1.216 127 I HN 0.609 nan 8.210 nan 0.000 0.459 128 W N 6.759 128.303 121.300 0.406 0.000 2.345 128 W HA 0.331 4.989 4.660 -0.003 0.000 0.308 128 W C 0.743 177.715 176.519 0.754 0.000 1.273 128 W CA -0.342 57.324 57.345 0.535 0.000 1.243 128 W CB 0.465 30.149 29.460 0.373 0.000 1.260 128 W HN 0.467 nan 8.180 nan 0.000 0.509 129 L N 2.266 123.996 121.223 0.844 0.000 2.467 129 L HA 0.209 4.547 4.340 -0.003 0.000 0.213 129 L C 0.885 177.982 176.870 0.379 0.000 1.053 129 L CA 0.494 55.733 54.840 0.666 0.000 0.847 129 L CB -0.040 42.369 42.059 0.584 0.000 1.075 129 L HN 0.359 nan 8.230 nan 0.000 0.479 130 N N -1.152 117.782 118.700 0.390 0.000 2.732 130 N HA 0.352 5.090 4.740 -0.003 0.000 0.259 130 N C -2.085 173.593 175.510 0.280 0.000 1.402 130 N CA -0.259 52.742 53.050 -0.082 0.000 0.829 130 N CB 2.692 41.238 38.487 0.098 0.000 1.495 130 N HN 0.035 nan 8.380 nan 0.000 0.511 131 W N 0.311 121.656 121.300 0.074 0.000 2.882 131 W HA 0.544 5.202 4.660 -0.004 0.000 0.382 131 W C -1.721 174.345 176.519 -0.755 0.000 1.143 131 W CA -0.631 56.511 57.345 -0.340 0.000 1.155 131 W CB 0.601 30.035 29.460 -0.044 0.000 1.466 131 W HN 0.477 nan 8.180 nan 0.000 0.570 132 N N -0.501 117.790 118.700 -0.683 0.000 3.171 132 N HA 0.395 5.133 4.740 -0.003 0.000 0.239 132 N C 0.061 175.332 175.510 -0.397 0.000 1.275 132 N CA 0.174 52.883 53.050 -0.570 0.000 0.920 132 N CB 1.586 39.588 38.487 -0.808 0.000 1.554 132 N HN 1.851 nan 8.380 nan 0.000 0.504 133 G N 0.577 109.274 108.800 -0.173 0.000 2.141 133 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.231 133 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.231 133 G C 0.861 175.696 174.900 -0.108 0.000 0.984 133 G CA 0.768 45.800 45.100 -0.113 0.000 0.660 133 G HN 1.745 nan 8.290 nan 0.000 0.525 134 G N -1.752 107.004 108.800 -0.074 0.000 2.160 134 G HA2 0.067 4.025 3.960 -0.003 0.000 0.251 134 G HA3 0.067 4.025 3.960 -0.003 0.000 0.251 134 G C 1.067 175.857 174.900 -0.183 0.000 1.008 134 G CA 1.292 46.341 45.100 -0.086 0.000 0.724 134 G HN 2.297 nan 8.290 nan 0.000 0.514 135 V N -2.231 117.529 119.914 -0.257 0.000 2.963 135 V HA 0.774 4.892 4.120 -0.003 0.000 0.306 135 V C 0.686 176.624 176.094 -0.259 0.000 1.077 135 V CA -0.501 61.531 62.300 -0.446 0.000 1.124 135 V CB 1.256 32.635 31.823 -0.741 0.000 0.987 135 V HN 0.282 nan 8.190 nan 0.000 0.487 136 M N 2.902 122.338 119.600 -0.274 0.000 2.619 136 M HA 0.618 5.097 4.480 -0.003 0.000 0.297 136 M C -2.669 173.342 176.300 -0.481 0.000 1.229 136 M CA -2.050 52.992 55.300 -0.430 0.000 0.860 136 M CB 1.335 33.700 32.600 -0.392 0.000 1.741 136 M HN 0.492 nan 8.290 nan 0.000 0.462 137 P HA 0.320 nan 4.420 nan 0.000 0.274 137 P C 0.051 177.167 177.300 -0.306 0.000 1.260 137 P CA -0.204 62.272 63.100 -1.039 0.000 0.793 137 P CB 0.373 30.957 31.700 -1.859 0.000 1.048 138 G N -1.292 107.561 108.800 0.090 0.000 2.562 138 G HA2 0.478 4.436 3.960 -0.003 0.000 0.275 138 G HA3 0.478 4.436 3.960 -0.003 0.000 0.275 138 G C 0.370 175.379 174.900 0.181 0.000 1.196 138 G CA -0.002 45.130 45.100 0.053 0.000 0.908 138 G HN 0.791 nan 8.290 nan 0.000 0.524 139 G N -0.346 108.521 108.800 0.113 0.000 2.574 139 G HA2 0.150 4.108 3.960 -0.003 0.000 0.286 139 G HA3 0.150 4.108 3.960 -0.003 0.000 0.286 139 G C 0.422 175.454 174.900 0.219 0.000 1.212 139 G CA 1.240 46.376 45.100 0.060 0.000 0.979 139 G HN 2.338 nan 8.290 nan 0.000 0.557 140 S N -1.309 114.445 115.700 0.090 0.000 2.588 140 S HA 0.675 5.143 4.470 -0.003 0.000 0.275 140 S C -0.373 173.871 174.600 -0.593 0.000 1.130 140 S CA 0.232 58.327 58.200 -0.176 0.000 0.855 140 S CB 2.218 65.328 63.200 -0.151 0.000 1.116 140 S HN 1.199 nan 8.310 nan 0.000 0.472 141 R N 1.501 121.208 120.500 -1.322 0.000 2.357 141 R HA 0.294 4.632 4.340 -0.003 0.000 0.330 141 R C 1.019 176.987 176.300 -0.553 0.000 1.102 141 R CA 0.069 55.386 56.100 -1.305 0.000 0.974 141 R CB -0.014 29.447 30.300 -1.398 0.000 1.002 141 R HN 0.746 nan 8.270 nan 0.000 0.463 142 V N 1.490 121.202 119.914 -0.337 0.000 3.608 142 V HA 0.458 4.576 4.120 -0.003 0.000 0.269 142 V C 0.487 176.510 176.094 -0.119 0.000 1.245 142 V CA 0.859 63.067 62.300 -0.152 0.000 1.138 142 V CB -0.413 31.400 31.823 -0.017 0.000 0.841 142 V HN 0.757 nan 8.190 nan 0.000 0.451 143 A N -0.961 121.775 122.820 -0.139 0.000 2.456 143 A HA 0.680 4.998 4.320 -0.003 0.000 0.294 143 A C -0.537 177.029 177.584 -0.030 0.000 1.057 143 A CA -0.014 51.981 52.037 -0.070 0.000 0.623 143 A CB 0.578 19.559 19.000 -0.033 0.000 1.338 143 A HN 0.223 nan 8.150 nan 0.000 0.464 144 T N 0.119 114.686 114.554 0.020 0.000 2.886 144 T HA 0.693 5.041 4.350 -0.003 0.000 0.292 144 T C -1.311 173.456 174.700 0.112 0.000 1.012 144 T CA -0.384 61.765 62.100 0.081 0.000 0.982 144 T CB 1.466 70.366 68.868 0.052 0.000 1.018 144 T HN 1.815 nan 8.240 nan 0.000 0.451 145 V N 2.125 122.159 119.914 0.200 0.000 3.048 145 V HA 0.568 4.686 4.120 -0.003 0.000 0.303 145 V C -1.640 174.607 176.094 0.256 0.000 1.214 145 V CA -0.871 61.544 62.300 0.191 0.000 0.984 145 V CB 2.531 34.468 31.823 0.191 0.000 1.054 145 V HN 0.873 nan 8.190 nan 0.000 0.430 146 E N 4.404 124.699 120.200 0.157 0.000 2.167 146 E HA 0.753 5.101 4.350 -0.003 0.000 0.284 146 E C -1.134 175.536 176.600 0.117 0.000 1.016 146 E CA 0.142 56.637 56.400 0.158 0.000 0.817 146 E CB 1.319 31.064 29.700 0.075 0.000 1.080 146 E HN 0.569 nan 8.360 nan 0.000 0.397 147 L N 1.315 122.661 121.223 0.205 0.000 2.466 147 L HA 0.554 4.892 4.340 -0.003 0.000 0.258 147 L C 0.095 176.981 176.870 0.027 0.000 0.973 147 L CA -1.213 53.550 54.840 -0.127 0.000 0.826 147 L CB 1.967 43.574 42.059 -0.755 0.000 1.372 147 L HN 0.652 nan 8.230 nan 0.000 0.409 148 A N 1.626 124.380 122.820 -0.110 0.000 2.774 148 A HA -0.030 4.288 4.320 -0.003 0.000 0.290 148 A C 1.235 178.940 177.584 0.203 0.000 1.484 148 A CA 1.574 53.649 52.037 0.064 0.000 0.863 148 A CB -1.962 17.133 19.000 0.158 0.000 0.989 148 A HN 2.124 nan 8.150 nan 0.000 0.554 149 G N -4.136 104.762 108.800 0.163 0.000 2.130 149 G HA2 0.401 4.359 3.960 -0.003 0.000 0.216 149 G HA3 0.401 4.359 3.960 -0.003 0.000 0.216 149 G C 0.430 175.421 174.900 0.151 0.000 0.999 149 G CA 1.027 46.213 45.100 0.142 0.000 0.686 149 G HN 2.791 nan 8.290 nan 0.000 0.515 150 A N -1.657 121.286 122.820 0.204 0.000 2.557 150 A HA 0.932 5.250 4.320 -0.003 0.000 0.292 150 A C -0.274 177.239 177.584 -0.117 0.000 1.139 150 A CA 0.336 52.365 52.037 -0.013 0.000 0.665 150 A CB 0.844 19.730 19.000 -0.190 0.000 1.285 150 A HN 0.951 nan 8.150 nan 0.000 0.433 151 T N 0.685 115.005 114.554 -0.391 0.000 2.823 151 T HA 0.607 4.955 4.350 -0.003 0.000 0.279 151 T C -1.367 173.057 174.700 -0.460 0.000 0.998 151 T CA 0.224 62.186 62.100 -0.229 0.000 0.994 151 T CB 0.365 69.181 68.868 -0.086 0.000 0.960 151 T HN 0.478 nan 8.240 nan 0.000 0.448 152 W N 1.025 122.455 121.300 0.216 0.000 2.915 152 W HA 0.476 5.134 4.660 -0.003 0.000 0.337 152 W C -0.153 176.516 176.519 0.249 0.000 1.102 152 W CA -1.053 56.474 57.345 0.303 0.000 1.224 152 W CB 0.906 30.650 29.460 0.473 0.000 1.416 152 W HN 0.530 nan 8.180 nan 0.000 0.503 153 E N 1.339 121.813 120.200 0.457 0.000 2.259 153 E HA 0.358 4.706 4.350 -0.003 0.000 0.281 153 E C -0.789 176.012 176.600 0.336 0.000 1.027 153 E CA -0.634 55.958 56.400 0.321 0.000 0.838 153 E CB 1.470 31.420 29.700 0.417 0.000 1.066 153 E HN 0.117 nan 8.360 nan 0.000 0.401 154 V N 4.074 124.051 119.914 0.105 0.000 2.350 154 V HA 0.203 4.321 4.120 -0.003 0.000 0.276 154 V C -0.833 175.192 176.094 -0.115 0.000 1.028 154 V CA -0.671 61.597 62.300 -0.054 0.000 0.860 154 V CB -0.013 31.763 31.823 -0.079 0.000 0.990 154 V HN 0.601 nan 8.190 nan 0.000 0.453 155 W N 4.673 125.822 121.300 -0.252 0.000 2.573 155 W HA 0.641 5.299 4.660 -0.003 0.000 0.326 155 W C -0.633 175.780 176.519 -0.177 0.000 1.049 155 W CA -0.703 56.533 57.345 -0.181 0.000 1.220 155 W CB 1.281 30.616 29.460 -0.208 0.000 1.373 155 W HN 0.550 nan 8.180 nan 0.000 0.507 156 Y N 1.978 122.217 120.300 -0.101 0.000 2.477 156 Y HA 0.791 5.339 4.550 -0.003 0.000 0.347 156 Y C -1.082 174.672 175.900 -0.243 0.000 0.981 156 Y CA -1.644 56.273 58.100 -0.305 0.000 1.033 156 Y CB 1.631 39.761 38.460 -0.549 0.000 1.245 156 Y HN 0.544 nan 8.280 nan 0.000 0.455 157 A N 4.216 126.230 122.820 -1.343 0.000 2.427 157 A HA 0.434 4.752 4.320 -0.003 0.000 0.298 157 A C -1.877 174.710 177.584 -1.660 0.000 1.036 157 A CA -0.702 50.526 52.037 -1.348 0.000 0.701 157 A CB 1.073 19.205 19.000 -1.446 0.000 1.250 157 A HN 0.707 nan 8.150 nan 0.000 0.412 158 D N 2.962 122.705 120.400 -1.095 0.000 2.500 158 D HA 0.403 5.041 4.640 -0.003 0.000 0.219 158 D C -0.069 176.096 176.300 -0.225 0.000 1.137 158 D CA 0.095 53.774 54.000 -0.535 0.000 0.946 158 D CB 0.089 40.813 40.800 -0.126 0.000 1.022 158 D HN 0.417 nan 8.370 nan 0.000 0.518 159 W N 0.988 122.097 121.300 -0.319 0.000 2.474 159 W HA 0.260 4.919 4.660 -0.002 0.000 0.567 159 W C 1.454 177.792 176.519 -0.302 0.000 1.678 159 W CA -0.646 56.466 57.345 -0.388 0.000 1.707 159 W CB -0.662 28.387 29.460 -0.685 0.000 2.723 159 W HN 0.162 nan 8.180 nan 0.000 0.739 160 D N -0.326 120.010 120.400 -0.107 0.000 2.311 160 D HA -0.080 4.558 4.640 -0.003 0.000 0.212 160 D C 0.025 176.476 176.300 0.251 0.000 0.972 160 D CA 1.225 55.249 54.000 0.040 0.000 0.887 160 D CB 0.020 40.863 40.800 0.072 0.000 0.915 160 D HN 0.277 nan 8.370 nan 0.000 0.497 161 W N -0.070 121.398 121.300 0.280 0.000 3.167 161 W HA 0.397 5.055 4.660 -0.004 0.000 0.324 161 W C -1.106 175.554 176.519 0.234 0.000 1.230 161 W CA -1.219 56.275 57.345 0.247 0.000 1.184 161 W CB -0.277 29.364 29.460 0.301 0.000 1.414 161 W HN -0.406 nan 8.180 nan 0.000 0.551 162 N N 1.735 120.716 118.700 0.470 0.000 2.468 162 N HA 0.081 4.820 4.740 -0.003 0.000 0.265 162 N C -1.491 174.202 175.510 0.306 0.000 1.199 162 N CA -0.196 53.042 53.050 0.313 0.000 0.928 162 N CB 0.669 39.425 38.487 0.449 0.000 1.059 162 N HN 0.527 nan 8.380 nan 0.000 0.467 163 Y N 4.173 124.315 120.300 -0.263 0.000 2.342 163 Y HA 0.468 5.016 4.550 -0.003 0.000 0.338 163 Y C -1.321 174.421 175.900 -0.264 0.000 0.965 163 Y CA -0.918 57.010 58.100 -0.287 0.000 1.159 163 Y CB 0.358 38.276 38.460 -0.903 0.000 1.157 163 Y HN 0.344 nan 8.280 nan 0.000 0.486 164 I N 6.166 126.443 120.570 -0.489 0.000 2.418 164 I HA 0.666 4.834 4.170 -0.003 0.000 0.287 164 I C -0.635 175.136 176.117 -0.576 0.000 1.008 164 I CA -0.748 60.304 61.300 -0.413 0.000 1.104 164 I CB 1.836 39.794 38.000 -0.069 0.000 1.264 164 I HN 0.710 nan 8.210 nan 0.000 0.438 165 A N 5.666 128.134 122.820 -0.587 0.000 2.319 165 A HA 0.755 5.073 4.320 -0.003 0.000 0.310 165 A C -1.560 175.881 177.584 -0.239 0.000 1.152 165 A CA -0.441 51.355 52.037 -0.400 0.000 0.783 165 A CB 0.363 19.036 19.000 -0.546 0.000 1.184 165 A HN 0.521 nan 8.150 nan 0.000 0.474 166 Y N 1.621 121.963 120.300 0.071 0.000 2.434 166 Y HA 0.460 5.008 4.550 -0.003 0.000 0.341 166 Y C 0.767 176.928 175.900 0.434 0.000 0.965 166 Y CA -0.073 58.187 58.100 0.266 0.000 1.205 166 Y CB 1.094 39.662 38.460 0.180 0.000 1.121 166 Y HN 0.730 nan 8.280 nan 0.000 0.507 167 R N 3.974 124.772 120.500 0.498 0.000 2.229 167 R HA 0.380 4.718 4.340 -0.003 0.000 0.332 167 R C -0.160 176.497 176.300 0.595 0.000 0.989 167 R CA -0.841 55.519 56.100 0.433 0.000 0.842 167 R CB 0.600 30.814 30.300 -0.144 0.000 1.119 167 R HN 0.723 nan 8.270 nan 0.000 0.456 168 R N 1.608 122.524 120.500 0.692 0.000 2.585 168 R HA -0.057 4.281 4.340 -0.003 0.000 0.275 168 R C 1.081 177.533 176.300 0.253 0.000 1.018 168 R CA 0.919 57.101 56.100 0.137 0.000 1.072 168 R CB 0.699 31.032 30.300 0.056 0.000 0.953 168 R HN 0.830 nan 8.270 nan 0.000 0.419 169 T N -1.052 113.533 114.554 0.053 0.000 3.007 169 T HA -0.076 4.272 4.350 -0.003 0.000 0.270 169 T C 0.689 175.500 174.700 0.185 0.000 1.107 169 T CA 1.066 63.242 62.100 0.126 0.000 1.118 169 T CB -0.218 68.676 68.868 0.044 0.000 0.889 169 T HN 0.676 nan 8.240 nan 0.000 0.506 170 T N -1.035 113.612 114.554 0.156 0.000 2.952 170 T HA 0.618 4.966 4.350 -0.003 0.000 0.305 170 T C -3.456 171.289 174.700 0.076 0.000 1.064 170 T CA -2.081 60.095 62.100 0.128 0.000 1.008 170 T CB 2.181 71.072 68.868 0.038 0.000 1.078 170 T HN -0.176 nan 8.240 nan 0.000 0.459 171 P HA 0.449 nan 4.420 nan 0.000 0.269 171 P C -0.318 176.916 177.300 -0.110 0.000 1.217 171 P CA -0.006 62.912 63.100 -0.304 0.000 0.783 171 P CB 0.584 31.992 31.700 -0.487 0.000 0.898 172 T N -1.267 113.247 114.554 -0.067 0.000 2.821 172 T HA 0.474 4.822 4.350 -0.003 0.000 0.306 172 T C 0.319 175.023 174.700 0.007 0.000 1.313 172 T CA -0.173 61.930 62.100 0.005 0.000 1.012 172 T CB 0.747 69.662 68.868 0.078 0.000 1.298 172 T HN 0.453 nan 8.240 nan 0.000 0.502 173 T N -0.858 113.691 114.554 -0.007 0.000 3.040 173 T HA 0.478 4.826 4.350 -0.003 0.000 0.266 173 T C 0.396 175.042 174.700 -0.090 0.000 1.005 173 T CA 0.473 62.536 62.100 -0.061 0.000 0.906 173 T CB -0.204 68.617 68.868 -0.078 0.000 1.082 173 T HN 1.005 nan 8.240 nan 0.000 0.531 174 S N 0.404 116.108 115.700 0.007 0.000 2.565 174 S HA 0.659 5.127 4.470 -0.003 0.000 0.274 174 S C -1.297 173.389 174.600 0.144 0.000 1.144 174 S CA -0.424 57.800 58.200 0.039 0.000 0.849 174 S CB 1.606 64.801 63.200 -0.008 0.000 1.103 174 S HN 1.032 nan 8.310 nan 0.000 0.455 175 V N -0.994 119.043 119.914 0.206 0.000 2.789 175 V HA 0.953 5.071 4.120 -0.003 0.000 0.311 175 V C -0.388 175.807 176.094 0.168 0.000 1.073 175 V CA -0.440 61.989 62.300 0.216 0.000 0.921 175 V CB 1.394 33.387 31.823 0.282 0.000 1.009 175 V HN 1.164 nan 8.190 nan 0.000 0.426 176 S N 2.706 118.479 115.700 0.123 0.000 2.552 176 S HA 0.495 4.963 4.470 -0.003 0.000 0.314 176 S C 0.076 174.718 174.600 0.069 0.000 1.099 176 S CA -0.109 58.142 58.200 0.085 0.000 1.070 176 S CB 0.590 63.829 63.200 0.064 0.000 0.998 176 S HN 1.122 nan 8.310 nan 0.000 0.474 177 E N 1.415 121.641 120.200 0.044 0.000 2.360 177 E HA -0.224 4.124 4.350 -0.003 0.000 0.238 177 E C -0.490 176.132 176.600 0.037 0.000 1.186 177 E CA 0.181 56.594 56.400 0.023 0.000 0.719 177 E CB -1.270 28.442 29.700 0.020 0.000 1.236 177 E HN 0.545 nan 8.360 nan 0.000 0.386 178 L N 1.494 122.743 121.223 0.043 0.000 2.499 178 L HA 0.067 4.405 4.340 -0.003 0.000 0.273 178 L C 0.401 177.293 176.870 0.038 0.000 1.195 178 L CA 0.484 55.364 54.840 0.066 0.000 0.882 178 L CB 0.743 42.818 42.059 0.027 0.000 1.133 178 L HN 0.022 nan 8.230 nan 0.000 0.483 179 D N 4.511 124.965 120.400 0.089 0.000 2.470 179 D HA 0.058 4.696 4.640 -0.003 0.000 0.226 179 D C 1.162 177.540 176.300 0.131 0.000 1.196 179 D CA 0.199 54.237 54.000 0.063 0.000 0.979 179 D CB 0.116 40.931 40.800 0.026 0.000 1.059 179 D HN 0.630 nan 8.370 nan 0.000 0.515 180 L N 2.383 123.646 121.223 0.067 0.000 2.131 180 L HA -0.125 4.213 4.340 -0.003 0.000 0.210 180 L C 2.445 179.392 176.870 0.129 0.000 1.092 180 L CA 0.632 55.520 54.840 0.080 0.000 0.759 180 L CB -0.324 41.696 42.059 -0.065 0.000 0.903 180 L HN 0.286 nan 8.230 nan 0.000 0.435 181 K N 0.803 121.242 120.400 0.066 0.000 2.152 181 K HA -0.159 4.159 4.320 -0.003 0.000 0.206 181 K C 2.061 178.655 176.600 -0.011 0.000 1.048 181 K CA 1.508 57.821 56.287 0.042 0.000 0.933 181 K CB -0.165 32.348 32.500 0.022 0.000 0.721 181 K HN 0.296 nan 8.250 nan 0.000 0.447 182 A N 0.054 122.836 122.820 -0.064 0.000 1.902 182 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 182 A C 2.088 179.454 177.584 -0.363 0.000 1.181 182 A CA 1.298 53.198 52.037 -0.229 0.000 0.623 182 A CB -0.677 18.119 19.000 -0.340 0.000 0.818 182 A HN 0.262 nan 8.150 nan 0.000 0.443 183 F N -0.102 119.651 119.950 -0.328 0.000 2.113 183 F HA -0.044 4.481 4.527 -0.003 0.000 0.297 183 F C 2.165 177.797 175.800 -0.281 0.000 1.103 183 F CA 1.196 58.877 58.000 -0.533 0.000 1.248 183 F CB -0.479 38.093 39.000 -0.712 0.000 0.999 183 F HN 0.094 nan 8.300 nan 0.000 0.475 184 I N 0.123 120.727 120.570 0.056 0.000 2.163 184 I HA -0.312 3.856 4.170 -0.003 0.000 0.243 184 I C 1.974 178.075 176.117 -0.026 0.000 1.085 184 I CA 1.446 62.777 61.300 0.052 0.000 1.347 184 I CB -0.499 37.585 38.000 0.140 0.000 1.044 184 I HN 0.088 nan 8.210 nan 0.000 0.408 185 D N 0.459 120.830 120.400 -0.049 0.000 2.144 185 D HA -0.230 4.409 4.640 -0.003 0.000 0.199 185 D C 1.738 177.982 176.300 -0.092 0.000 0.984 185 D CA 1.550 55.505 54.000 -0.076 0.000 0.834 185 D CB -0.445 40.306 40.800 -0.081 0.000 0.955 185 D HN 0.419 nan 8.370 nan 0.000 0.465 186 D N 0.160 120.500 120.400 -0.099 0.000 2.117 186 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 186 D C 1.957 178.245 176.300 -0.021 0.000 0.987 186 D CA 1.513 55.474 54.000 -0.065 0.000 0.829 186 D CB 0.064 40.828 40.800 -0.061 0.000 0.961 186 D HN 0.095 nan 8.370 nan 0.000 0.460 187 A N -0.225 122.628 122.820 0.054 0.000 1.930 187 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 187 A C 2.419 179.938 177.584 -0.109 0.000 1.175 187 A CA 1.293 53.370 52.037 0.065 0.000 0.627 187 A CB -0.690 18.393 19.000 0.138 0.000 0.815 187 A HN 0.232 nan 8.150 nan 0.000 0.443 188 V N -0.151 119.684 119.914 -0.131 0.000 2.307 188 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 188 V C 3.063 179.033 176.094 -0.207 0.000 1.045 188 V CA 1.854 64.046 62.300 -0.180 0.000 1.024 188 V CB -1.211 30.520 31.823 -0.154 0.000 0.651 188 V HN 0.600 nan 8.190 nan 0.000 0.449 189 A N 0.074 122.784 122.820 -0.184 0.000 1.940 189 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 189 A C 2.283 179.704 177.584 -0.271 0.000 1.176 189 A CA 1.771 53.694 52.037 -0.191 0.000 0.631 189 A CB -0.510 18.399 19.000 -0.151 0.000 0.814 189 A HN 0.536 nan 8.150 nan 0.000 0.446 190 R N -1.332 118.935 120.500 -0.388 0.000 2.323 190 R HA 0.145 4.483 4.340 -0.003 0.000 0.198 190 R C 1.281 177.142 176.300 -0.731 0.000 0.988 190 R CA 0.507 56.207 56.100 -0.666 0.000 1.041 190 R CB -0.252 29.389 30.300 -1.099 0.000 0.926 190 R HN 0.724 nan 8.270 nan 0.000 0.476 191 G N 0.182 108.713 108.800 -0.448 0.000 2.143 191 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.248 191 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.248 191 G C 0.450 175.248 174.900 -0.169 0.000 0.991 191 G CA 0.229 45.149 45.100 -0.301 0.000 0.689 191 G HN 0.531 nan 8.290 nan 0.000 0.522 192 Y N -0.580 119.597 120.300 -0.204 0.000 2.490 192 Y HA 0.433 4.981 4.550 -0.003 0.000 0.285 192 Y C 1.545 177.408 175.900 -0.061 0.000 1.117 192 Y CA 0.099 58.123 58.100 -0.126 0.000 1.262 192 Y CB 0.516 38.910 38.460 -0.110 0.000 1.043 192 Y HN 0.277 nan 8.280 nan 0.000 0.553 193 I N 0.634 121.157 120.570 -0.079 0.000 2.569 193 I HA 0.270 4.438 4.170 -0.003 0.000 0.290 193 I C -0.708 175.078 176.117 -0.552 0.000 1.088 193 I CA -0.886 60.258 61.300 -0.261 0.000 1.047 193 I CB 2.107 39.953 38.000 -0.256 0.000 1.237 193 I HN -0.103 nan 8.210 nan 0.000 0.421 194 R N 6.642 126.455 120.500 -1.146 0.000 2.357 194 R HA 0.269 4.607 4.340 -0.003 0.000 0.296 194 R C -1.670 174.315 176.300 -0.526 0.000 1.052 194 R CA -1.512 54.018 56.100 -0.950 0.000 0.988 194 R CB 0.934 30.374 30.300 -1.434 0.000 1.025 194 R HN 0.360 nan 8.270 nan 0.000 0.469 195 P HA -0.198 nan 4.420 nan 0.000 0.222 195 P C 0.614 177.846 177.300 -0.113 0.000 1.147 195 P CA 1.286 64.290 63.100 -0.161 0.000 0.790 195 P CB 0.258 31.877 31.700 -0.135 0.000 0.780 196 E N -1.699 118.414 120.200 -0.145 0.000 2.481 196 E HA -0.077 4.271 4.350 -0.003 0.000 0.195 196 E C 0.151 176.754 176.600 0.004 0.000 1.047 196 E CA -0.053 56.294 56.400 -0.088 0.000 0.867 196 E CB -0.453 29.215 29.700 -0.052 0.000 0.858 196 E HN 0.157 nan 8.360 nan 0.000 0.513 197 W N 1.384 122.635 121.300 -0.083 0.000 2.150 197 W HA 0.236 4.895 4.660 -0.003 0.000 0.341 197 W C 0.165 176.664 176.519 -0.032 0.000 1.276 197 W CA -1.083 56.268 57.345 0.009 0.000 1.238 197 W CB -0.181 29.363 29.460 0.139 0.000 1.128 197 W HN -0.072 nan 8.180 nan 0.000 0.581 198 Y N 2.282 122.773 120.300 0.319 0.000 2.304 198 Y HA 0.258 4.806 4.550 -0.003 0.000 0.328 198 Y C 0.452 176.405 175.900 0.087 0.000 1.123 198 Y CA -0.839 57.313 58.100 0.087 0.000 1.218 198 Y CB 0.628 38.962 38.460 -0.211 0.000 1.207 198 Y HN 0.055 nan 8.280 nan 0.000 0.495 199 L N 4.252 125.566 121.223 0.152 0.000 2.281 199 L HA 0.234 4.572 4.340 -0.003 0.000 0.285 199 L C 0.420 177.180 176.870 -0.183 0.000 1.074 199 L CA 0.275 55.033 54.840 -0.136 0.000 0.817 199 L CB 0.078 42.100 42.059 -0.061 0.000 1.168 199 L HN 0.721 nan 8.230 nan 0.000 0.434 200 H N 4.504 123.492 119.070 -0.136 0.000 2.439 200 H HA 0.501 5.055 4.556 -0.003 0.000 0.299 200 H C 0.033 175.335 175.328 -0.043 0.000 1.033 200 H CA 0.711 56.740 56.048 -0.032 0.000 1.348 200 H CB 0.771 30.588 29.762 0.092 0.000 1.449 200 H HN 0.664 nan 8.280 nan 0.000 0.544 201 A N 0.604 123.452 122.820 0.046 0.000 2.589 201 A HA 0.488 4.806 4.320 -0.003 0.000 0.296 201 A C -1.400 176.264 177.584 0.134 0.000 1.062 201 A CA -0.500 51.613 52.037 0.127 0.000 0.686 201 A CB 1.547 20.639 19.000 0.153 0.000 1.282 201 A HN -0.038 nan 8.150 nan 0.000 0.404 202 V N 2.361 122.461 119.914 0.310 0.000 2.357 202 V HA 0.534 4.652 4.120 -0.003 0.000 0.284 202 V C -0.318 176.046 176.094 0.450 0.000 1.018 202 V CA -0.241 62.263 62.300 0.339 0.000 0.841 202 V CB 1.084 33.144 31.823 0.394 0.000 0.991 202 V HN 0.946 nan 8.190 nan 0.000 0.437 203 E N 2.423 122.811 120.200 0.312 0.000 2.369 203 E HA 0.780 5.128 4.350 -0.003 0.000 0.270 203 E C -0.939 175.563 176.600 -0.162 0.000 0.909 203 E CA -0.873 55.616 56.400 0.148 0.000 0.775 203 E CB 2.827 32.669 29.700 0.237 0.000 1.270 203 E HN 0.504 nan 8.360 nan 0.000 0.445 204 T N -0.448 113.727 114.554 -0.633 0.000 2.932 204 T HA 0.706 5.054 4.350 -0.003 0.000 0.318 204 T C -0.697 173.369 174.700 -1.057 0.000 1.265 204 T CA 0.212 61.634 62.100 -1.130 0.000 1.036 204 T CB 1.721 69.173 68.868 -2.359 0.000 1.209 204 T HN 0.791 nan 8.240 nan 0.000 0.484 205 G N 1.949 110.178 108.800 -0.952 0.000 2.485 205 G HA2 0.478 4.436 3.960 -0.003 0.000 0.182 205 G HA3 0.478 4.436 3.960 -0.003 0.000 0.182 205 G C -2.143 172.294 174.900 -0.772 0.000 1.172 205 G CA -0.595 43.995 45.100 -0.850 0.000 0.996 205 G HN 0.645 nan 8.290 nan 0.000 0.496 206 F N 1.425 121.417 119.950 0.069 0.000 2.562 206 F HA 0.503 5.028 4.527 -0.003 0.000 0.319 206 F C -0.032 175.979 175.800 0.351 0.000 1.154 206 F CA -0.740 57.421 58.000 0.268 0.000 0.931 206 F CB 2.313 41.410 39.000 0.163 0.000 1.198 206 F HN 0.228 nan 8.300 nan 0.000 0.444 207 E N 4.261 124.752 120.200 0.484 0.000 2.257 207 E HA 0.345 4.693 4.350 -0.003 0.000 0.278 207 E C -0.858 175.755 176.600 0.022 0.000 1.049 207 E CA -0.220 56.263 56.400 0.137 0.000 0.876 207 E CB 1.108 30.652 29.700 -0.259 0.000 1.035 207 E HN 0.525 nan 8.360 nan 0.000 0.419 208 L N 3.789 124.948 121.223 -0.107 0.000 2.305 208 L HA 0.265 4.604 4.340 -0.003 0.000 0.284 208 L C 0.782 177.544 176.870 -0.180 0.000 1.013 208 L CA -0.690 54.156 54.840 0.010 0.000 0.819 208 L CB 1.064 43.144 42.059 0.035 0.000 1.227 208 L HN 0.656 nan 8.230 nan 0.000 0.417 209 W N 1.223 122.604 121.300 0.135 0.000 2.780 209 W HA 0.171 4.828 4.660 -0.004 0.000 0.272 209 W C 0.731 177.315 176.519 0.107 0.000 1.116 209 W CA 0.236 57.626 57.345 0.076 0.000 1.600 209 W CB 0.793 30.309 29.460 0.093 0.000 1.086 209 W HN 0.496 nan 8.180 nan 0.000 0.584 210 E N -0.372 120.084 120.200 0.427 0.000 2.281 210 E HA 0.422 4.770 4.350 -0.003 0.000 0.266 210 E C 0.220 177.004 176.600 0.307 0.000 0.893 210 E CA 0.442 57.025 56.400 0.305 0.000 0.798 210 E CB 1.283 31.122 29.700 0.231 0.000 1.245 210 E HN 0.184 nan 8.360 nan 0.000 0.410 211 G N 2.983 111.924 108.800 0.234 0.000 2.509 211 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.256 211 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.256 211 G C 0.744 175.742 174.900 0.164 0.000 1.152 211 G CA 0.374 45.571 45.100 0.163 0.000 0.951 211 G HN 1.701 nan 8.290 nan 0.000 0.559 212 G N -1.432 107.417 108.800 0.082 0.000 2.352 212 G HA2 0.327 4.285 3.960 -0.003 0.000 0.204 212 G HA3 0.327 4.285 3.960 -0.003 0.000 0.204 212 G C 1.283 176.029 174.900 -0.258 0.000 1.004 212 G CA 1.187 46.202 45.100 -0.142 0.000 0.648 212 G HN 2.610 nan 8.290 nan 0.000 0.491 213 A N 0.517 123.252 122.820 -0.142 0.000 2.584 213 A HA 0.530 4.848 4.320 -0.003 0.000 0.239 213 A C 2.087 179.555 177.584 -0.193 0.000 1.043 213 A CA 2.618 54.566 52.037 -0.149 0.000 0.756 213 A CB -0.354 18.589 19.000 -0.095 0.000 0.963 213 A HN 2.554 nan 8.150 nan 0.000 0.511 214 G N 1.326 109.997 108.800 -0.215 0.000 2.259 214 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 214 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 214 G C 0.209 174.904 174.900 -0.342 0.000 1.001 214 G CA -0.013 44.952 45.100 -0.224 0.000 0.627 214 G HN 0.857 nan 8.290 nan 0.000 0.501 215 L N 1.254 122.151 121.223 -0.543 0.000 2.453 215 L HA 0.528 4.866 4.340 -0.003 0.000 0.272 215 L C 0.926 177.399 176.870 -0.662 0.000 1.182 215 L CA -0.059 54.269 54.840 -0.853 0.000 0.858 215 L CB 0.871 42.004 42.059 -1.544 0.000 1.120 215 L HN 0.357 nan 8.230 nan 0.000 0.474 216 R N 1.883 122.085 120.500 -0.497 0.000 2.628 216 R HA 0.462 4.800 4.340 -0.003 0.000 0.288 216 R C -1.147 175.056 176.300 -0.162 0.000 0.980 216 R CA -0.417 55.498 56.100 -0.308 0.000 0.891 216 R CB 2.050 32.212 30.300 -0.230 0.000 1.188 216 R HN 0.601 nan 8.270 nan 0.000 0.450 217 S N 2.349 117.834 115.700 -0.359 0.000 2.454 217 S HA 0.844 5.312 4.470 -0.003 0.000 0.306 217 S C -1.305 173.165 174.600 -0.216 0.000 1.100 217 S CA -0.176 57.873 58.200 -0.252 0.000 1.087 217 S CB 1.469 64.290 63.200 -0.630 0.000 1.019 217 S HN 0.743 nan 8.310 nan 0.000 0.480 218 A N 3.363 126.124 122.820 -0.099 0.000 2.602 218 A HA 0.715 5.033 4.320 -0.003 0.000 0.290 218 A C -0.699 176.957 177.584 0.121 0.000 1.114 218 A CA -0.567 51.466 52.037 -0.006 0.000 0.683 218 A CB 0.645 19.599 19.000 -0.078 0.000 1.281 218 A HN 0.814 nan 8.150 nan 0.000 0.416 219 D N -1.187 119.289 120.400 0.127 0.000 2.811 219 D HA -0.181 4.457 4.640 -0.003 0.000 0.231 219 D C -0.296 176.140 176.300 0.226 0.000 1.157 219 D CA 1.477 55.561 54.000 0.141 0.000 0.716 219 D CB -1.518 39.330 40.800 0.080 0.000 1.077 219 D HN 0.535 nan 8.370 nan 0.000 0.428 220 F N 1.324 121.324 119.950 0.083 0.000 2.529 220 F HA 0.338 4.864 4.527 -0.003 0.000 0.365 220 F C 0.504 176.171 175.800 -0.222 0.000 1.102 220 F CA -0.021 57.949 58.000 -0.051 0.000 1.271 220 F CB 1.062 39.926 39.000 -0.227 0.000 1.120 220 F HN -0.116 nan 8.300 nan 0.000 0.579 221 S N 4.716 119.867 115.700 -0.915 0.000 2.543 221 S HA 0.752 5.220 4.470 -0.003 0.000 0.271 221 S C -1.908 172.198 174.600 -0.823 0.000 1.148 221 S CA -0.617 57.161 58.200 -0.702 0.000 0.914 221 S CB 1.090 64.157 63.200 -0.222 0.000 1.096 221 S HN 0.539 nan 8.310 nan 0.000 0.471 222 V N 3.692 123.223 119.914 -0.639 0.000 2.686 222 V HA 0.768 4.886 4.120 -0.003 0.000 0.306 222 V C -0.384 175.342 176.094 -0.614 0.000 1.065 222 V CA -0.584 61.367 62.300 -0.583 0.000 0.894 222 V CB 2.052 33.529 31.823 -0.578 0.000 1.004 222 V HN 1.029 nan 8.190 nan 0.000 0.424 223 T N 1.145 115.467 114.554 -0.385 0.000 2.893 223 T HA 0.856 5.205 4.350 -0.003 0.000 0.293 223 T C -1.050 173.582 174.700 -0.113 0.000 1.027 223 T CA -0.775 61.163 62.100 -0.270 0.000 0.988 223 T CB 1.896 70.681 68.868 -0.138 0.000 1.043 223 T HN 0.364 nan 8.240 nan 0.000 0.461 224 V N 2.477 122.390 119.914 -0.001 0.000 2.656 224 V HA 0.628 4.746 4.120 -0.003 0.000 0.307 224 V C -0.717 175.424 176.094 0.078 0.000 1.051 224 V CA -0.736 61.620 62.300 0.094 0.000 0.893 224 V CB 1.890 33.853 31.823 0.234 0.000 0.999 224 V HN 0.948 nan 8.190 nan 0.000 0.426 225 Q N 3.688 123.524 119.800 0.061 0.000 2.321 225 Q HA 0.431 4.769 4.340 -0.003 0.000 0.270 225 Q C -0.803 175.227 176.000 0.051 0.000 1.032 225 Q CA -0.652 55.181 55.803 0.049 0.000 0.784 225 Q CB 2.533 31.289 28.738 0.029 0.000 1.264 225 Q HN 0.942 nan 8.270 nan 0.000 0.448 226 K N 2.479 122.910 120.400 0.051 0.000 2.098 226 K HA 0.490 4.808 4.320 -0.003 0.000 0.244 226 K C -0.111 176.508 176.600 0.032 0.000 1.014 226 K CA -0.721 55.593 56.287 0.046 0.000 0.917 226 K CB 0.986 33.515 32.500 0.049 0.000 1.072 226 K HN 0.395 nan 8.250 nan 0.000 0.477 227 L N 0.000 121.239 121.223 0.027 0.000 2.949 227 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 227 L CA 0.000 54.851 54.840 0.018 0.000 0.813 227 L CB 0.000 42.066 42.059 0.012 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502