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 2qhv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFLVEDLGL VPYGEAWAYQ KRVHREVVAG NRPPTLLLLE HPRVITLGRK DATA SEQUENCE ATGENLLFPE SWYRENGFEL YWVERGGDVT YHGPGQLVGY PIFPVGREVR DATA SEQUENCE RFLRQIEEAI VRVAAGYGIS AYPTPGYAGV WVGEDKLCAI GVAVKEGVSF DATA SEQUENCE HGFALNVNTD LNDFTVIVPC GLKGKGVTSL EKLLGRKVPM EEAKARVVAA DATA SEQUENCE FAEVFGLRPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 E N 0.716 120.953 120.200 0.062 0.000 2.343 2 E HA 0.693 5.059 4.350 0.025 0.000 0.270 2 E C -1.457 175.229 176.600 0.142 0.000 0.895 2 E CA -0.870 55.586 56.400 0.094 0.000 0.767 2 E CB 2.904 32.615 29.700 0.019 0.000 1.248 2 E HN 0.176 nan 8.360 nan 0.000 0.440 3 F N -0.100 119.808 119.950 -0.071 0.000 2.576 3 F HA 0.641 5.181 4.527 0.022 0.000 0.313 3 F C -1.463 174.323 175.800 -0.024 0.000 1.078 3 F CA -1.523 56.416 58.000 -0.102 0.000 0.921 3 F CB 0.954 39.852 39.000 -0.170 0.000 1.232 3 F HN 0.290 nan 8.300 nan 0.000 0.459 4 L N 4.124 125.312 121.223 -0.058 0.000 2.289 4 L HA 0.676 5.031 4.340 0.025 0.000 0.285 4 L C -1.114 175.705 176.870 -0.086 0.000 1.049 4 L CA -0.546 54.220 54.840 -0.125 0.000 0.804 4 L CB 1.523 43.560 42.059 -0.036 0.000 1.195 4 L HN 0.629 nan 8.230 nan 0.000 0.428 5 V N 4.894 124.706 119.914 -0.171 0.000 2.394 5 V HA 0.455 4.590 4.120 0.025 0.000 0.282 5 V C -0.229 175.846 176.094 -0.032 0.000 1.031 5 V CA -0.626 61.629 62.300 -0.076 0.000 0.881 5 V CB 1.272 33.023 31.823 -0.121 0.000 0.982 5 V HN 0.769 nan 8.190 nan 0.000 0.451 6 E N 2.661 122.867 120.200 0.010 0.000 2.191 6 E HA 0.311 4.677 4.350 0.025 0.000 0.263 6 E C -1.304 175.291 176.600 -0.009 0.000 0.881 6 E CA -0.671 55.738 56.400 0.015 0.000 0.757 6 E CB 2.212 31.959 29.700 0.077 0.000 1.147 6 E HN 0.652 nan 8.360 nan 0.000 0.414 7 D N 4.136 124.518 120.400 -0.030 0.000 2.396 7 D HA 0.127 4.783 4.640 0.025 0.000 0.225 7 D C 0.393 176.654 176.300 -0.065 0.000 1.121 7 D CA -0.278 53.692 54.000 -0.049 0.000 0.853 7 D CB 0.773 41.548 40.800 -0.041 0.000 1.043 7 D HN 0.437 nan 8.370 nan 0.000 0.500 8 L N 3.110 124.282 121.223 -0.084 0.000 2.591 8 L HA 0.269 4.624 4.340 0.025 0.000 0.228 8 L C 1.724 178.534 176.870 -0.100 0.000 1.133 8 L CA 0.123 54.898 54.840 -0.109 0.000 0.880 8 L CB -0.826 41.158 42.059 -0.125 0.000 1.033 8 L HN 0.644 nan 8.230 nan 0.000 0.450 9 G N 1.248 109.993 108.800 -0.090 0.000 2.566 9 G HA2 -0.360 3.616 3.960 0.025 0.000 0.280 9 G HA3 -0.360 3.616 3.960 0.025 0.000 0.280 9 G C -0.462 174.385 174.900 -0.088 0.000 1.225 9 G CA 0.028 45.082 45.100 -0.077 0.000 0.966 9 G HN 0.103 nan 8.290 nan 0.000 0.560 10 L N 0.381 121.569 121.223 -0.058 0.000 2.278 10 L HA 0.658 5.013 4.340 0.025 0.000 0.287 10 L C 0.057 176.920 176.870 -0.011 0.000 1.072 10 L CA -0.189 54.629 54.840 -0.038 0.000 0.819 10 L CB 1.141 43.191 42.059 -0.015 0.000 1.176 10 L HN 0.668 nan 8.230 nan 0.000 0.435 11 V N 6.835 126.762 119.914 0.022 0.000 2.686 11 V HA 0.461 4.596 4.120 0.025 0.000 0.306 11 V C -2.230 173.990 176.094 0.210 0.000 1.065 11 V CA -1.667 60.678 62.300 0.075 0.000 0.894 11 V CB 2.025 33.870 31.823 0.036 0.000 1.004 11 V HN 0.649 nan 8.190 nan 0.000 0.424 12 P HA -0.005 nan 4.420 nan 0.000 0.264 12 P C 0.231 177.643 177.300 0.186 0.000 1.183 12 P CA 0.355 63.566 63.100 0.187 0.000 0.763 12 P CB 0.375 32.154 31.700 0.132 0.000 0.807 13 Y N 3.767 124.073 120.300 0.010 0.000 2.114 13 Y HA -0.271 4.293 4.550 0.024 0.000 0.282 13 Y C 2.342 178.159 175.900 -0.139 0.000 1.165 13 Y CA 2.686 60.638 58.100 -0.246 0.000 1.148 13 Y CB -0.847 37.446 38.460 -0.280 0.000 0.972 13 Y HN 0.486 nan 8.280 nan 0.000 0.504 14 G N -0.736 108.038 108.800 -0.045 0.000 2.404 14 G HA2 -0.235 3.740 3.960 0.025 0.000 0.215 14 G HA3 -0.235 3.740 3.960 0.025 0.000 0.215 14 G C 1.462 176.382 174.900 0.033 0.000 1.174 14 G CA 0.975 45.999 45.100 -0.126 0.000 0.780 14 G HN 0.498 nan 8.290 nan 0.000 0.537 15 E N 0.500 120.734 120.200 0.058 0.000 2.077 15 E HA -0.021 4.344 4.350 0.025 0.000 0.193 15 E C 2.909 179.557 176.600 0.080 0.000 0.989 15 E CA 0.779 57.224 56.400 0.075 0.000 0.800 15 E CB -0.179 29.555 29.700 0.056 0.000 0.746 15 E HN 0.400 nan 8.360 nan 0.000 0.452 16 A N 0.694 123.553 122.820 0.064 0.000 1.933 16 A HA -0.193 4.142 4.320 0.025 0.000 0.218 16 A C 1.854 179.455 177.584 0.029 0.000 1.175 16 A CA 1.230 53.331 52.037 0.107 0.000 0.628 16 A CB -0.938 18.208 19.000 0.244 0.000 0.814 16 A HN 0.531 nan 8.150 nan 0.000 0.444 17 W N 0.688 121.795 121.300 -0.322 0.000 2.355 17 W HA -0.141 4.534 4.660 0.024 0.000 0.309 17 W C 2.413 178.795 176.519 -0.229 0.000 1.206 17 W CA 2.300 59.416 57.345 -0.382 0.000 1.284 17 W CB -0.183 29.008 29.460 -0.447 0.000 1.145 17 W HN 0.341 nan 8.180 nan 0.000 0.502 18 A N -0.744 122.116 122.820 0.067 0.000 1.940 18 A HA -0.270 4.065 4.320 0.025 0.000 0.219 18 A C 1.838 179.312 177.584 -0.183 0.000 1.176 18 A CA 1.774 53.754 52.037 -0.094 0.000 0.631 18 A CB -1.531 17.534 19.000 0.107 0.000 0.814 18 A HN 0.572 nan 8.150 nan 0.000 0.446 19 Y N 0.448 120.632 120.300 -0.193 0.000 2.200 19 Y HA -0.200 4.365 4.550 0.024 0.000 0.290 19 Y C 2.558 178.311 175.900 -0.245 0.000 1.137 19 Y CA 1.982 59.980 58.100 -0.169 0.000 1.163 19 Y CB -0.485 37.921 38.460 -0.090 0.000 0.988 19 Y HN 0.437 nan 8.280 nan 0.000 0.518 20 Q N -0.100 119.493 119.800 -0.346 0.000 2.096 20 Q HA -0.249 4.106 4.340 0.025 0.000 0.208 20 Q C 2.109 177.742 176.000 -0.611 0.000 0.993 20 Q CA 1.861 57.366 55.803 -0.497 0.000 0.862 20 Q CB -0.126 28.215 28.738 -0.662 0.000 0.915 20 Q HN 0.344 nan 8.270 nan 0.000 0.416 21 K N 0.553 120.489 120.400 -0.774 0.000 2.097 21 K HA -0.090 4.246 4.320 0.025 0.000 0.205 21 K C 2.014 178.336 176.600 -0.463 0.000 1.050 21 K CA 1.049 56.877 56.287 -0.765 0.000 0.938 21 K CB -0.222 31.726 32.500 -0.920 0.000 0.718 21 K HN 0.223 nan 8.250 nan 0.000 0.442 22 R N 0.460 120.710 120.500 -0.417 0.000 2.075 22 R HA -0.042 4.313 4.340 0.025 0.000 0.232 22 R C 2.392 178.489 176.300 -0.337 0.000 1.126 22 R CA 0.949 56.858 56.100 -0.319 0.000 0.963 22 R CB -0.469 29.672 30.300 -0.266 0.000 0.858 22 R HN -0.078 nan 8.270 nan 0.000 0.435 23 V N 0.677 120.309 119.914 -0.471 0.000 2.358 23 V HA -0.276 3.859 4.120 0.025 0.000 0.246 23 V C 2.415 178.372 176.094 -0.230 0.000 1.047 23 V CA 1.836 63.905 62.300 -0.385 0.000 1.035 23 V CB -0.780 30.763 31.823 -0.466 0.000 0.658 23 V HN 0.451 nan 8.190 nan 0.000 0.452 24 H N 0.963 119.835 119.070 -0.331 0.000 2.319 24 H HA -0.181 4.390 4.556 0.025 0.000 0.299 24 H C 2.600 177.795 175.328 -0.220 0.000 1.092 24 H CA 2.306 58.189 56.048 -0.274 0.000 1.302 24 H CB 0.087 29.591 29.762 -0.430 0.000 1.373 24 H HN 0.327 nan 8.280 nan 0.000 0.497 25 R N 0.332 120.753 120.500 -0.133 0.000 2.091 25 R HA -0.122 4.234 4.340 0.025 0.000 0.238 25 R C 2.589 178.794 176.300 -0.158 0.000 1.136 25 R CA 1.740 57.762 56.100 -0.130 0.000 0.959 25 R CB -0.083 30.149 30.300 -0.113 0.000 0.856 25 R HN 0.560 nan 8.270 nan 0.000 0.437 26 E N -0.047 120.057 120.200 -0.160 0.000 2.072 26 E HA -0.144 4.221 4.350 0.025 0.000 0.191 26 E C 2.025 178.543 176.600 -0.138 0.000 0.985 26 E CA 1.318 57.639 56.400 -0.132 0.000 0.801 26 E CB 0.062 29.689 29.700 -0.123 0.000 0.750 26 E HN 0.118 nan 8.360 nan 0.000 0.452 27 V N 0.975 120.785 119.914 -0.173 0.000 2.358 27 V HA -0.215 3.920 4.120 0.025 0.000 0.246 27 V C 2.367 178.349 176.094 -0.186 0.000 1.047 27 V CA 1.170 63.371 62.300 -0.165 0.000 1.035 27 V CB -0.346 31.380 31.823 -0.162 0.000 0.658 27 V HN 0.123 nan 8.190 nan 0.000 0.452 28 V N 0.570 120.324 119.914 -0.266 0.000 2.332 28 V HA -0.291 3.844 4.120 0.025 0.000 0.248 28 V C 2.621 178.639 176.094 -0.127 0.000 1.055 28 V CA 2.178 64.348 62.300 -0.217 0.000 1.038 28 V CB -1.067 30.612 31.823 -0.241 0.000 0.651 28 V HN 0.580 nan 8.190 nan 0.000 0.450 29 A N -0.708 122.044 122.820 -0.114 0.000 2.209 29 A HA 0.282 4.617 4.320 0.025 0.000 0.212 29 A C 1.994 179.537 177.584 -0.068 0.000 1.158 29 A CA 1.157 53.147 52.037 -0.079 0.000 0.742 29 A CB -0.712 18.244 19.000 -0.073 0.000 0.790 29 A HN 1.357 nan 8.150 nan 0.000 0.472 30 G N -0.748 108.006 108.800 -0.078 0.000 2.147 30 G HA2 -0.243 3.732 3.960 0.025 0.000 0.244 30 G HA3 -0.243 3.732 3.960 0.025 0.000 0.244 30 G C 0.278 175.144 174.900 -0.057 0.000 1.005 30 G CA 0.413 45.475 45.100 -0.063 0.000 0.713 30 G HN 0.476 nan 8.290 nan 0.000 0.515 31 N N -0.289 118.373 118.700 -0.063 0.000 2.214 31 N HA 0.185 4.940 4.740 0.025 0.000 0.214 31 N C 0.556 176.033 175.510 -0.055 0.000 1.132 31 N CA 0.373 53.390 53.050 -0.054 0.000 0.856 31 N CB 0.609 39.064 38.487 -0.054 0.000 1.020 31 N HN 0.783 nan 8.380 nan 0.000 0.509 32 R N 0.883 121.347 120.500 -0.061 0.000 2.594 32 R HA 0.319 4.675 4.340 0.025 0.000 0.265 32 R C -2.968 173.299 176.300 -0.054 0.000 1.070 32 R CA -1.107 54.959 56.100 -0.055 0.000 0.909 32 R CB 1.961 32.220 30.300 -0.067 0.000 1.243 32 R HN -0.157 nan 8.270 nan 0.000 0.455 33 P HA 0.229 nan 4.420 nan 0.000 0.272 33 P C -2.649 174.623 177.300 -0.046 0.000 1.240 33 P CA -1.421 61.651 63.100 -0.047 0.000 0.791 33 P CB -0.213 31.468 31.700 -0.033 0.000 0.978 34 P HA 0.049 nan 4.420 nan 0.000 0.261 34 P C -0.471 176.867 177.300 0.065 0.000 1.173 34 P CA 0.920 63.923 63.100 -0.161 0.000 0.760 34 P CB -0.064 31.237 31.700 -0.665 0.000 0.783 35 T N 4.044 118.778 114.554 0.300 0.000 2.841 35 T HA 0.425 4.790 4.350 0.025 0.000 0.285 35 T C -0.709 174.244 174.700 0.421 0.000 0.991 35 T CA -0.393 61.884 62.100 0.296 0.000 0.966 35 T CB 0.676 69.619 68.868 0.126 0.000 0.962 35 T HN 0.122 nan 8.240 nan 0.000 0.438 36 L N 5.282 126.734 121.223 0.382 0.000 2.262 36 L HA 0.553 4.908 4.340 0.025 0.000 0.288 36 L C -0.981 175.928 176.870 0.066 0.000 1.035 36 L CA -0.453 54.490 54.840 0.171 0.000 0.820 36 L CB 0.180 42.340 42.059 0.170 0.000 1.204 36 L HN 0.578 nan 8.230 nan 0.000 0.424 37 L N 6.311 127.552 121.223 0.031 0.000 2.290 37 L HA 0.426 4.781 4.340 0.025 0.000 0.284 37 L C -0.519 176.266 176.870 -0.142 0.000 1.078 37 L CA -0.306 54.541 54.840 0.011 0.000 0.815 37 L CB 0.837 42.968 42.059 0.121 0.000 1.162 37 L HN 0.523 nan 8.230 nan 0.000 0.435 38 L N 5.774 126.916 121.223 -0.136 0.000 2.346 38 L HA 0.756 5.111 4.340 0.025 0.000 0.276 38 L C -0.390 176.353 176.870 -0.212 0.000 1.006 38 L CA -0.640 54.078 54.840 -0.203 0.000 0.817 38 L CB 1.882 43.877 42.059 -0.107 0.000 1.272 38 L HN 0.579 nan 8.230 nan 0.000 0.421 39 L N -0.039 121.002 121.223 -0.303 0.000 2.999 39 L HA 0.653 5.008 4.340 0.025 0.000 0.274 39 L C -1.581 175.075 176.870 -0.357 0.000 1.044 39 L CA -0.994 53.663 54.840 -0.305 0.000 0.943 39 L CB 2.168 44.023 42.059 -0.342 0.000 1.522 39 L HN 0.427 nan 8.230 nan 0.000 0.400 40 E N -0.456 119.560 120.200 -0.307 0.000 2.312 40 E HA 0.578 4.943 4.350 0.025 0.000 0.267 40 E C -1.526 174.903 176.600 -0.286 0.000 0.894 40 E CA -0.957 55.275 56.400 -0.280 0.000 0.773 40 E CB 1.832 31.458 29.700 -0.123 0.000 1.241 40 E HN 0.484 nan 8.360 nan 0.000 0.432 41 H N 0.758 119.810 119.070 -0.030 0.000 2.492 41 H HA 0.340 4.912 4.556 0.027 0.000 0.345 41 H C -2.298 173.051 175.328 0.035 0.000 1.136 41 H CA -2.424 53.652 56.048 0.046 0.000 1.202 41 H CB 1.208 31.063 29.762 0.155 0.000 1.524 41 H HN 0.217 nan 8.280 nan 0.000 0.506 42 P HA 0.011 nan 4.420 nan 0.000 0.269 42 P C -0.084 177.285 177.300 0.115 0.000 1.217 42 P CA -0.080 63.088 63.100 0.114 0.000 0.783 42 P CB 0.661 32.424 31.700 0.105 0.000 0.898 43 R N 0.554 121.092 120.500 0.063 0.000 2.485 43 R HA 0.229 4.584 4.340 0.025 0.000 0.304 43 R C -0.129 176.291 176.300 0.200 0.000 0.934 43 R CA 0.489 56.654 56.100 0.107 0.000 1.102 43 R CB -0.507 29.770 30.300 -0.038 0.000 0.906 43 R HN 0.261 nan 8.270 nan 0.000 0.407 44 V N 5.423 125.467 119.914 0.216 0.000 2.932 44 V HA 0.403 4.538 4.120 0.025 0.000 0.307 44 V C -1.246 174.875 176.094 0.046 0.000 1.147 44 V CA -0.962 61.429 62.300 0.151 0.000 0.951 44 V CB 2.187 34.043 31.823 0.055 0.000 1.031 44 V HN 0.508 nan 8.190 nan 0.000 0.426 45 I N 5.175 125.698 120.570 -0.078 0.000 2.377 45 I HA 0.552 4.738 4.170 0.025 0.000 0.293 45 I C 0.348 176.238 176.117 -0.379 0.000 0.987 45 I CA -0.052 61.080 61.300 -0.280 0.000 1.185 45 I CB 1.577 39.297 38.000 -0.466 0.000 1.341 45 I HN 0.871 nan 8.210 nan 0.000 0.455 46 T N 4.677 118.986 114.554 -0.409 0.000 2.887 46 T HA 0.821 5.186 4.350 0.025 0.000 0.288 46 T C -0.677 173.757 174.700 -0.443 0.000 1.021 46 T CA -0.761 61.093 62.100 -0.409 0.000 1.000 46 T CB 1.981 70.653 68.868 -0.327 0.000 1.034 46 T HN 0.282 nan 8.240 nan 0.000 0.467 47 L N 2.531 123.423 121.223 -0.552 0.000 2.372 47 L HA 0.673 5.028 4.340 0.025 0.000 0.273 47 L C 0.891 177.555 176.870 -0.342 0.000 0.989 47 L CA -0.545 53.883 54.840 -0.688 0.000 0.841 47 L CB 1.621 42.700 42.059 -1.633 0.000 1.225 47 L HN 1.060 nan 8.230 nan 0.000 0.414 48 G N 1.482 110.175 108.800 -0.178 0.000 2.509 48 G HA2 0.278 4.253 3.960 0.025 0.000 0.269 48 G HA3 0.278 4.253 3.960 0.025 0.000 0.269 48 G C 0.720 175.652 174.900 0.054 0.000 1.416 48 G CA -0.492 44.580 45.100 -0.047 0.000 1.052 48 G HN 0.627 nan 8.290 nan 0.000 0.542 49 R N -0.632 119.902 120.500 0.057 0.000 2.159 49 R HA -0.037 4.318 4.340 0.025 0.000 0.237 49 R C 1.452 177.807 176.300 0.092 0.000 1.131 49 R CA 0.908 57.061 56.100 0.088 0.000 0.982 49 R CB 0.008 30.346 30.300 0.063 0.000 0.868 49 R HN 0.185 nan 8.270 nan 0.000 0.453 50 K N -0.224 120.216 120.400 0.067 0.000 2.372 50 K HA 0.237 4.572 4.320 0.025 0.000 0.200 50 K C 0.111 176.751 176.600 0.067 0.000 1.022 50 K CA -0.009 56.315 56.287 0.062 0.000 1.125 50 K CB 1.175 33.700 32.500 0.041 0.000 0.855 50 K HN 0.040 nan 8.250 nan 0.000 0.524 51 A N 1.681 124.551 122.820 0.083 0.000 2.340 51 A HA 0.436 4.772 4.320 0.025 0.000 0.268 51 A C 0.540 178.266 177.584 0.236 0.000 1.100 51 A CA -0.063 52.006 52.037 0.053 0.000 0.803 51 A CB 0.324 19.219 19.000 -0.176 0.000 1.043 51 A HN 0.264 nan 8.150 nan 0.000 0.488 52 T N -1.851 112.811 114.554 0.180 0.000 2.838 52 T HA 0.575 4.940 4.350 0.025 0.000 0.292 52 T C 1.170 176.012 174.700 0.236 0.000 1.113 52 T CA 0.040 62.296 62.100 0.261 0.000 1.008 52 T CB 1.092 70.035 68.868 0.125 0.000 1.259 52 T HN 1.098 nan 8.240 nan 0.000 0.520 53 G N -0.458 108.475 108.800 0.223 0.000 2.462 53 G HA2 -0.157 3.818 3.960 0.025 0.000 0.220 53 G HA3 -0.157 3.818 3.960 0.025 0.000 0.220 53 G C 1.071 176.011 174.900 0.066 0.000 1.121 53 G CA 0.944 46.138 45.100 0.157 0.000 0.758 53 G HN 0.887 nan 8.290 nan 0.000 0.559 54 E N 0.381 120.606 120.200 0.042 0.000 2.338 54 E HA -0.052 4.313 4.350 0.025 0.000 0.197 54 E C 1.816 178.400 176.600 -0.027 0.000 1.007 54 E CA 0.289 56.690 56.400 0.002 0.000 0.849 54 E CB 0.035 29.736 29.700 0.000 0.000 0.774 54 E HN 0.332 nan 8.360 nan 0.000 0.506 55 N N -0.088 118.592 118.700 -0.033 0.000 2.515 55 N HA -0.012 4.743 4.740 0.025 0.000 0.185 55 N C -0.227 175.213 175.510 -0.117 0.000 1.109 55 N CA 0.552 53.554 53.050 -0.081 0.000 0.903 55 N CB 0.352 38.770 38.487 -0.114 0.000 0.969 55 N HN 0.169 nan 8.380 nan 0.000 0.450 56 L N 1.081 122.251 121.223 -0.089 0.000 2.296 56 L HA 0.287 4.642 4.340 0.025 0.000 0.286 56 L C 1.461 178.314 176.870 -0.028 0.000 1.023 56 L CA -0.313 54.490 54.840 -0.061 0.000 0.812 56 L CB 2.420 44.450 42.059 -0.048 0.000 1.223 56 L HN -0.077 nan 8.230 nan 0.000 0.421 57 L N 2.968 124.135 121.223 -0.092 0.000 2.027 57 L HA 0.064 4.420 4.340 0.025 0.000 0.206 57 L C 0.315 176.901 176.870 -0.473 0.000 1.074 57 L CA 1.391 55.998 54.840 -0.387 0.000 0.745 57 L CB 0.216 41.859 42.059 -0.693 0.000 0.898 57 L HN 0.319 nan 8.230 nan 0.000 0.433 58 F N -0.446 119.432 119.950 -0.120 0.000 2.411 58 F HA 0.427 4.968 4.527 0.025 0.000 0.324 58 F C -1.858 174.013 175.800 0.119 0.000 1.086 58 F CA -2.565 55.314 58.000 -0.201 0.000 1.028 58 F CB -0.296 38.262 39.000 -0.737 0.000 1.284 58 F HN -0.179 nan 8.300 nan 0.000 0.501 59 P HA 0.078 nan 4.420 nan 0.000 0.272 59 P C 0.139 177.709 177.300 0.451 0.000 1.230 59 P CA 0.001 63.283 63.100 0.304 0.000 0.788 59 P CB 0.582 32.410 31.700 0.214 0.000 0.949 60 E N 0.639 121.053 120.200 0.356 0.000 2.114 60 E HA -0.234 4.131 4.350 0.025 0.000 0.199 60 E C 1.862 178.674 176.600 0.353 0.000 1.008 60 E CA 2.035 58.649 56.400 0.357 0.000 0.810 60 E CB -0.339 29.477 29.700 0.194 0.000 0.739 60 E HN 0.558 nan 8.360 nan 0.000 0.456 61 S N 0.262 116.106 115.700 0.240 0.000 2.400 61 S HA -0.232 4.254 4.470 0.025 0.000 0.232 61 S C 1.688 176.373 174.600 0.141 0.000 1.025 61 S CA 1.025 59.318 58.200 0.155 0.000 0.993 61 S CB -0.730 62.534 63.200 0.107 0.000 0.808 61 S HN 0.540 nan 8.310 nan 0.000 0.478 62 W N 1.614 122.910 121.300 -0.005 0.000 2.358 62 W HA -0.119 4.555 4.660 0.024 0.000 0.303 62 W C 1.794 178.202 176.519 -0.183 0.000 1.208 62 W CA 1.452 58.685 57.345 -0.188 0.000 1.274 62 W CB -0.494 28.734 29.460 -0.387 0.000 1.138 62 W HN 0.303 nan 8.180 nan 0.000 0.515 63 Y N 0.340 120.785 120.300 0.242 0.000 2.128 63 Y HA -0.222 4.343 4.550 0.025 0.000 0.284 63 Y C 2.629 178.546 175.900 0.029 0.000 1.154 63 Y CA 2.302 60.480 58.100 0.130 0.000 1.149 63 Y CB -0.985 37.519 38.460 0.072 0.000 0.976 63 Y HN -0.125 nan 8.280 nan 0.000 0.505 64 R N -0.296 120.282 120.500 0.129 0.000 2.115 64 R HA -0.161 4.194 4.340 0.025 0.000 0.230 64 R C 1.967 178.215 176.300 -0.086 0.000 1.111 64 R CA 1.388 57.506 56.100 0.030 0.000 0.976 64 R CB -0.239 30.072 30.300 0.018 0.000 0.870 64 R HN 0.227 nan 8.270 nan 0.000 0.445 65 E N 1.032 121.123 120.200 -0.180 0.000 2.268 65 E HA -0.106 4.259 4.350 0.025 0.000 0.195 65 E C 0.103 176.471 176.600 -0.387 0.000 0.995 65 E CA 1.063 57.305 56.400 -0.263 0.000 0.836 65 E CB 0.073 29.601 29.700 -0.286 0.000 0.763 65 E HN 0.228 nan 8.360 nan 0.000 0.491 66 N N -1.130 117.255 118.700 -0.526 0.000 2.338 66 N HA 0.296 5.051 4.740 0.025 0.000 0.251 66 N C -0.057 175.216 175.510 -0.395 0.000 1.199 66 N CA 0.435 53.126 53.050 -0.598 0.000 0.879 66 N CB 1.474 39.210 38.487 -1.253 0.000 1.159 66 N HN 0.173 nan 8.380 nan 0.000 0.514 67 G N -0.295 108.345 108.800 -0.267 0.000 2.141 67 G HA2 -0.264 3.711 3.960 0.025 0.000 0.242 67 G HA3 -0.264 3.711 3.960 0.025 0.000 0.242 67 G C -0.232 174.489 174.900 -0.299 0.000 0.982 67 G CA -0.353 44.582 45.100 -0.276 0.000 0.662 67 G HN 0.248 nan 8.290 nan 0.000 0.527 68 F N 1.165 121.090 119.950 -0.041 0.000 2.425 68 F HA 0.623 5.165 4.527 0.024 0.000 0.331 68 F C 0.894 176.683 175.800 -0.019 0.000 1.085 68 F CA -0.810 57.209 58.000 0.031 0.000 1.028 68 F CB 1.053 40.131 39.000 0.129 0.000 1.177 68 F HN 0.059 nan 8.300 nan 0.000 0.487 69 E N 1.853 122.148 120.200 0.159 0.000 2.280 69 E HA 0.615 4.980 4.350 0.025 0.000 0.264 69 E C -1.263 175.244 176.600 -0.155 0.000 1.064 69 E CA -0.904 55.480 56.400 -0.027 0.000 0.900 69 E CB 2.099 31.818 29.700 0.032 0.000 1.123 69 E HN 0.455 nan 8.360 nan 0.000 0.418 70 L N 2.136 123.063 121.223 -0.494 0.000 2.505 70 L HA 0.444 4.800 4.340 0.025 0.000 0.266 70 L C -1.957 174.459 176.870 -0.757 0.000 0.954 70 L CA -0.460 54.086 54.840 -0.490 0.000 0.852 70 L CB 1.002 42.883 42.059 -0.298 0.000 1.282 70 L HN 0.572 nan 8.230 nan 0.000 0.403 71 Y N 1.973 122.108 120.300 -0.275 0.000 2.504 71 Y HA 0.397 4.962 4.550 0.025 0.000 0.344 71 Y C -1.261 174.473 175.900 -0.277 0.000 1.023 71 Y CA -0.448 57.533 58.100 -0.198 0.000 1.020 71 Y CB 1.842 40.154 38.460 -0.247 0.000 1.282 71 Y HN 0.469 nan 8.280 nan 0.000 0.454 72 W N 3.849 125.166 121.300 0.028 0.000 2.338 72 W HA 0.633 5.309 4.660 0.027 0.000 0.307 72 W C -0.539 175.982 176.519 0.003 0.000 1.167 72 W CA -0.582 56.757 57.345 -0.009 0.000 1.208 72 W CB 1.194 30.643 29.460 -0.018 0.000 1.228 72 W HN 0.328 nan 8.180 nan 0.000 0.499 73 V N -0.374 119.639 119.914 0.165 0.000 3.141 73 V HA 0.525 4.660 4.120 0.025 0.000 0.312 73 V C 0.150 176.327 176.094 0.138 0.000 1.157 73 V CA -1.072 61.318 62.300 0.150 0.000 1.041 73 V CB 2.444 34.333 31.823 0.111 0.000 1.071 73 V HN 0.515 nan 8.190 nan 0.000 0.441 74 E N 0.376 120.691 120.200 0.191 0.000 2.465 74 E HA 0.134 4.499 4.350 0.025 0.000 0.195 74 E C 0.424 177.040 176.600 0.026 0.000 1.028 74 E CA -0.228 56.263 56.400 0.153 0.000 0.899 74 E CB 0.435 30.285 29.700 0.250 0.000 1.032 74 E HN 0.814 nan 8.360 nan 0.000 0.468 75 R N 0.002 120.412 120.500 -0.150 0.000 2.707 75 R HA 0.402 4.757 4.340 0.025 0.000 0.270 75 R C 0.831 177.089 176.300 -0.071 0.000 1.083 75 R CA -0.175 55.806 56.100 -0.199 0.000 1.182 75 R CB 0.165 30.200 30.300 -0.442 0.000 1.084 75 R HN -0.140 nan 8.270 nan 0.000 0.528 76 G N -0.432 108.353 108.800 -0.024 0.000 2.614 76 G HA2 0.391 4.366 3.960 0.025 0.000 0.239 76 G HA3 0.391 4.366 3.960 0.025 0.000 0.239 76 G C 0.320 175.229 174.900 0.015 0.000 1.240 76 G CA -0.002 45.107 45.100 0.016 0.000 0.842 76 G HN 0.967 nan 8.290 nan 0.000 0.584 77 G N 1.246 110.062 108.800 0.027 0.000 2.685 77 G HA2 0.173 4.149 3.960 0.025 0.000 0.387 77 G HA3 0.173 4.149 3.960 0.025 0.000 0.387 77 G C -0.003 174.899 174.900 0.002 0.000 1.324 77 G CA 0.761 45.877 45.100 0.026 0.000 0.878 77 G HN 1.155 nan 8.290 nan 0.000 0.527 78 D N -1.328 119.066 120.400 -0.010 0.000 2.929 78 D HA 0.570 5.225 4.640 0.025 0.000 0.246 78 D C 0.966 177.197 176.300 -0.114 0.000 1.237 78 D CA 0.509 54.480 54.000 -0.049 0.000 1.171 78 D CB -0.394 40.387 40.800 -0.032 0.000 0.933 78 D HN 1.249 nan 8.370 nan 0.000 0.216 79 V N -0.884 118.953 119.914 -0.127 0.000 2.644 79 V HA 0.556 4.691 4.120 0.025 0.000 0.295 79 V C -0.321 175.706 176.094 -0.112 0.000 1.053 79 V CA 0.254 62.440 62.300 -0.191 0.000 0.987 79 V CB 1.150 32.840 31.823 -0.222 0.000 1.006 79 V HN 0.690 nan 8.190 nan 0.000 0.472 80 T N 4.394 118.849 114.554 -0.164 0.000 2.787 80 T HA 0.525 4.890 4.350 0.025 0.000 0.297 80 T C -2.021 172.530 174.700 -0.248 0.000 1.221 80 T CA -0.347 61.692 62.100 -0.102 0.000 1.006 80 T CB 1.524 70.354 68.868 -0.064 0.000 1.328 80 T HN 0.750 nan 8.240 nan 0.000 0.509 81 Y N 2.265 122.304 120.300 -0.435 0.000 2.409 81 Y HA 0.680 5.244 4.550 0.024 0.000 0.343 81 Y C -0.958 174.612 175.900 -0.550 0.000 0.973 81 Y CA -0.751 57.009 58.100 -0.567 0.000 1.064 81 Y CB 1.091 39.069 38.460 -0.802 0.000 1.207 81 Y HN 0.652 nan 8.280 nan 0.000 0.452 82 H N 3.662 122.282 119.070 -0.750 0.000 2.572 82 H HA 0.814 5.385 4.556 0.024 0.000 0.359 82 H C -0.231 174.509 175.328 -0.980 0.000 1.134 82 H CA -0.647 55.008 56.048 -0.655 0.000 1.187 82 H CB 1.872 31.613 29.762 -0.035 0.000 1.597 82 H HN 0.987 nan 8.280 nan 0.000 0.524 83 G N 1.370 109.838 108.800 -0.554 0.000 2.600 83 G HA2 0.344 4.319 3.960 0.025 0.000 0.293 83 G HA3 0.344 4.319 3.960 0.025 0.000 0.293 83 G C -3.192 171.685 174.900 -0.037 0.000 1.408 83 G CA -1.453 43.501 45.100 -0.243 0.000 0.782 83 G HN 0.215 nan 8.290 nan 0.000 0.482 84 P HA 0.295 nan 4.420 nan 0.000 0.264 84 P C 0.992 178.321 177.300 0.047 0.000 1.183 84 P CA 2.061 65.178 63.100 0.029 0.000 0.763 84 P CB 0.985 32.706 31.700 0.034 0.000 0.807 85 G N 1.516 110.333 108.800 0.028 0.000 2.194 85 G HA2 -0.250 3.725 3.960 0.025 0.000 0.236 85 G HA3 -0.250 3.725 3.960 0.025 0.000 0.236 85 G C 0.139 175.067 174.900 0.046 0.000 0.987 85 G CA -0.253 44.871 45.100 0.040 0.000 0.635 85 G HN 0.631 nan 8.290 nan 0.000 0.520 86 Q N 0.340 120.162 119.800 0.036 0.000 2.314 86 Q HA 0.613 4.968 4.340 0.025 0.000 0.259 86 Q C -0.430 175.556 176.000 -0.024 0.000 0.951 86 Q CA -1.005 54.825 55.803 0.045 0.000 0.909 86 Q CB 0.996 29.778 28.738 0.074 0.000 1.236 86 Q HN 0.354 nan 8.270 nan 0.000 0.444 87 L N 5.897 127.119 121.223 -0.002 0.000 2.342 87 L HA 0.264 4.620 4.340 0.025 0.000 0.285 87 L C -1.260 175.515 176.870 -0.158 0.000 1.095 87 L CA 0.129 54.936 54.840 -0.056 0.000 0.843 87 L CB 0.851 42.935 42.059 0.041 0.000 1.201 87 L HN 0.395 nan 8.230 nan 0.000 0.445 88 V N 5.124 124.810 119.914 -0.380 0.000 2.465 88 V HA 0.708 4.843 4.120 0.025 0.000 0.279 88 V C 0.777 176.303 176.094 -0.947 0.000 1.045 88 V CA -0.153 61.736 62.300 -0.685 0.000 0.938 88 V CB 1.052 32.373 31.823 -0.837 0.000 0.986 88 V HN 0.920 nan 8.190 nan 0.000 0.467 89 G N 3.678 111.602 108.800 -1.460 0.000 2.530 89 G HA2 0.599 4.574 3.960 0.025 0.000 0.316 89 G HA3 0.599 4.574 3.960 0.025 0.000 0.316 89 G C -1.606 172.711 174.900 -0.972 0.000 1.298 89 G CA -0.294 43.969 45.100 -1.395 0.000 0.948 89 G HN 0.457 nan 8.290 nan 0.000 0.486 90 Y N 2.488 122.563 120.300 -0.375 0.000 2.712 90 Y HA 0.365 4.932 4.550 0.028 0.000 0.328 90 Y C -2.175 173.645 175.900 -0.133 0.000 0.995 90 Y CA -3.472 54.523 58.100 -0.175 0.000 1.283 90 Y CB 2.029 40.424 38.460 -0.109 0.000 1.092 90 Y HN 0.317 nan 8.280 nan 0.000 0.519 91 P HA 0.264 nan 4.420 nan 0.000 0.280 91 P C -0.174 177.077 177.300 -0.082 0.000 1.300 91 P CA 0.123 63.039 63.100 -0.308 0.000 0.785 91 P CB 0.753 32.089 31.700 -0.606 0.000 0.874 92 I N 5.091 125.728 120.570 0.112 0.000 2.361 92 I HA 0.309 4.494 4.170 0.025 0.000 0.282 92 I C -0.377 175.980 176.117 0.400 0.000 1.075 92 I CA -0.330 61.096 61.300 0.210 0.000 1.205 92 I CB -0.157 37.921 38.000 0.131 0.000 1.406 92 I HN 0.122 nan 8.210 nan 0.000 0.481 93 F N 6.536 126.447 119.950 -0.065 0.000 2.546 93 F HA 0.474 5.016 4.527 0.024 0.000 0.320 93 F C -2.183 173.508 175.800 -0.181 0.000 1.076 93 F CA -3.239 54.681 58.000 -0.133 0.000 0.928 93 F CB 1.851 40.740 39.000 -0.186 0.000 1.189 93 F HN 0.190 nan 8.300 nan 0.000 0.465 94 P HA 0.091 nan 4.420 nan 0.000 0.247 94 P C 0.615 177.896 177.300 -0.031 0.000 1.756 94 P CA 0.159 63.233 63.100 -0.043 0.000 1.117 94 P CB 0.333 31.996 31.700 -0.061 0.000 1.869 95 V N 0.289 120.159 119.914 -0.072 0.000 3.235 95 V HA 0.249 4.384 4.120 0.025 0.000 0.259 95 V C 1.315 177.407 176.094 -0.004 0.000 1.133 95 V CA 1.020 63.281 62.300 -0.065 0.000 1.128 95 V CB -1.428 30.234 31.823 -0.268 0.000 0.757 95 V HN 0.580 nan 8.190 nan 0.000 0.469 96 G N 1.760 110.557 108.800 -0.005 0.000 2.583 96 G HA2 -0.375 3.600 3.960 0.025 0.000 0.292 96 G HA3 -0.375 3.600 3.960 0.025 0.000 0.292 96 G C 0.840 175.758 174.900 0.030 0.000 1.203 96 G CA 0.784 45.893 45.100 0.015 0.000 0.987 96 G HN 0.493 nan 8.290 nan 0.000 0.554 97 R N 1.211 121.734 120.500 0.039 0.000 2.246 97 R HA 0.139 4.494 4.340 0.025 0.000 0.199 97 R C 0.765 177.101 176.300 0.061 0.000 0.984 97 R CA 0.724 56.853 56.100 0.047 0.000 1.015 97 R CB 0.155 30.479 30.300 0.040 0.000 0.930 97 R HN 0.601 nan 8.270 nan 0.000 0.475 98 E N 1.567 121.810 120.200 0.071 0.000 1.979 98 E HA 0.041 4.406 4.350 0.025 0.000 0.285 98 E C 0.655 177.342 176.600 0.145 0.000 1.188 98 E CA -0.319 56.137 56.400 0.094 0.000 1.214 98 E CB 0.797 30.551 29.700 0.090 0.000 1.210 98 E HN 0.024 nan 8.360 nan 0.000 0.477 99 V N 1.395 121.396 119.914 0.144 0.000 2.379 99 V HA -0.242 3.893 4.120 0.025 0.000 0.245 99 V C 2.208 178.438 176.094 0.227 0.000 1.044 99 V CA 1.467 63.896 62.300 0.216 0.000 1.036 99 V CB -0.328 31.596 31.823 0.168 0.000 0.664 99 V HN 0.485 nan 8.190 nan 0.000 0.453 100 R N -0.074 120.510 120.500 0.140 0.000 2.081 100 R HA -0.163 4.192 4.340 0.025 0.000 0.235 100 R C 2.565 178.919 176.300 0.090 0.000 1.131 100 R CA 1.696 57.854 56.100 0.098 0.000 0.960 100 R CB -0.426 29.911 30.300 0.062 0.000 0.856 100 R HN 0.426 nan 8.270 nan 0.000 0.436 101 R N 0.266 120.829 120.500 0.105 0.000 2.091 101 R HA -0.193 4.163 4.340 0.025 0.000 0.238 101 R C 2.118 178.493 176.300 0.125 0.000 1.136 101 R CA 1.705 57.855 56.100 0.084 0.000 0.959 101 R CB -0.362 29.990 30.300 0.087 0.000 0.856 101 R HN 0.173 nan 8.270 nan 0.000 0.437 102 F N 1.431 121.423 119.950 0.069 0.000 2.102 102 F HA -0.151 4.393 4.527 0.028 0.000 0.298 102 F C 1.824 177.687 175.800 0.106 0.000 1.105 102 F CA 1.428 59.512 58.000 0.140 0.000 1.239 102 F CB -0.429 38.690 39.000 0.198 0.000 0.991 102 F HN -0.006 nan 8.300 nan 0.000 0.474 103 L N 0.047 121.242 121.223 -0.047 0.000 2.042 103 L HA -0.233 4.123 4.340 0.025 0.000 0.210 103 L C 2.705 179.479 176.870 -0.159 0.000 1.076 103 L CA 1.561 56.306 54.840 -0.157 0.000 0.749 103 L CB -0.649 41.403 42.059 -0.012 0.000 0.893 103 L HN 0.060 nan 8.230 nan 0.000 0.432 104 R N -0.441 119.999 120.500 -0.101 0.000 2.096 104 R HA -0.168 4.188 4.340 0.025 0.000 0.235 104 R C 2.302 178.483 176.300 -0.198 0.000 1.127 104 R CA 1.254 57.285 56.100 -0.115 0.000 0.968 104 R CB -0.247 30.006 30.300 -0.078 0.000 0.861 104 R HN 0.516 nan 8.270 nan 0.000 0.440 105 Q N 0.332 119.971 119.800 -0.268 0.000 2.079 105 Q HA -0.087 4.268 4.340 0.025 0.000 0.200 105 Q C 2.161 177.879 176.000 -0.470 0.000 0.974 105 Q CA 1.157 56.684 55.803 -0.460 0.000 0.840 105 Q CB -0.055 28.223 28.738 -0.767 0.000 0.898 105 Q HN 0.353 nan 8.270 nan 0.000 0.430 106 I N 0.982 121.311 120.570 -0.402 0.000 2.127 106 I HA -0.307 3.878 4.170 0.025 0.000 0.241 106 I C 2.076 177.984 176.117 -0.348 0.000 1.075 106 I CA 1.398 62.455 61.300 -0.406 0.000 1.334 106 I CB -0.313 37.511 38.000 -0.294 0.000 1.040 106 I HN 0.241 nan 8.210 nan 0.000 0.405 107 E N 0.435 120.493 120.200 -0.238 0.000 2.070 107 E HA -0.317 4.048 4.350 0.025 0.000 0.197 107 E C 2.057 178.558 176.600 -0.165 0.000 1.004 107 E CA 1.733 58.038 56.400 -0.157 0.000 0.805 107 E CB -0.132 29.511 29.700 -0.095 0.000 0.744 107 E HN 0.340 nan 8.360 nan 0.000 0.451 108 E N 0.791 120.871 120.200 -0.200 0.000 2.085 108 E HA -0.184 4.181 4.350 0.025 0.000 0.194 108 E C 1.826 178.308 176.600 -0.197 0.000 0.994 108 E CA 1.473 57.766 56.400 -0.179 0.000 0.801 108 E CB -0.282 29.295 29.700 -0.206 0.000 0.743 108 E HN 0.258 nan 8.360 nan 0.000 0.453 109 A N 0.711 123.343 122.820 -0.313 0.000 1.902 109 A HA -0.152 4.183 4.320 0.025 0.000 0.217 109 A C 2.179 179.659 177.584 -0.174 0.000 1.181 109 A CA 1.612 53.466 52.037 -0.306 0.000 0.623 109 A CB -0.596 18.002 19.000 -0.669 0.000 0.818 109 A HN 0.341 nan 8.150 nan 0.000 0.443 110 I N -0.090 120.355 120.570 -0.208 0.000 2.315 110 I HA -0.149 4.036 4.170 0.025 0.000 0.248 110 I C 2.496 178.590 176.117 -0.039 0.000 1.117 110 I CA 1.011 62.232 61.300 -0.131 0.000 1.404 110 I CB -1.366 36.528 38.000 -0.177 0.000 1.071 110 I HN 0.125 nan 8.210 nan 0.000 0.419 111 V N 1.184 121.075 119.914 -0.039 0.000 2.332 111 V HA -0.269 3.866 4.120 0.025 0.000 0.248 111 V C 2.709 178.813 176.094 0.015 0.000 1.055 111 V CA 1.704 64.009 62.300 0.009 0.000 1.038 111 V CB -0.721 31.109 31.823 0.011 0.000 0.651 111 V HN 0.381 nan 8.190 nan 0.000 0.450 112 R N -0.540 119.954 120.500 -0.010 0.000 2.081 112 R HA -0.118 4.238 4.340 0.025 0.000 0.235 112 R C 2.253 178.574 176.300 0.036 0.000 1.131 112 R CA 1.439 57.540 56.100 0.003 0.000 0.960 112 R CB -0.584 29.707 30.300 -0.015 0.000 0.856 112 R HN 0.411 nan 8.270 nan 0.000 0.436 113 V N 1.152 121.100 119.914 0.058 0.000 2.287 113 V HA -0.272 3.864 4.120 0.025 0.000 0.248 113 V C 2.486 178.705 176.094 0.209 0.000 1.053 113 V CA 2.035 64.411 62.300 0.127 0.000 1.027 113 V CB -0.773 31.140 31.823 0.150 0.000 0.646 113 V HN 0.420 nan 8.190 nan 0.000 0.447 114 A N 0.002 122.921 122.820 0.164 0.000 1.908 114 A HA -0.143 4.192 4.320 0.025 0.000 0.218 114 A C 2.420 180.105 177.584 0.168 0.000 1.181 114 A CA 2.151 54.301 52.037 0.188 0.000 0.627 114 A CB -0.812 18.255 19.000 0.111 0.000 0.818 114 A HN 0.596 nan 8.150 nan 0.000 0.445 115 A N -0.525 122.351 122.820 0.094 0.000 1.972 115 A HA 0.122 4.457 4.320 0.025 0.000 0.219 115 A C 2.355 179.956 177.584 0.028 0.000 1.169 115 A CA 1.803 53.872 52.037 0.054 0.000 0.635 115 A CB -1.309 17.707 19.000 0.027 0.000 0.810 115 A HN 0.779 nan 8.150 nan 0.000 0.446 116 G N -2.029 106.768 108.800 -0.005 0.000 2.448 116 G HA2 -0.176 3.800 3.960 0.025 0.000 0.219 116 G HA3 -0.176 3.800 3.960 0.025 0.000 0.219 116 G C 1.182 175.933 174.900 -0.249 0.000 1.127 116 G CA 1.026 46.044 45.100 -0.137 0.000 0.766 116 G HN 0.626 nan 8.290 nan 0.000 0.552 117 Y N -0.051 120.263 120.300 0.024 0.000 2.466 117 Y HA 0.344 4.904 4.550 0.016 0.000 0.272 117 Y C 1.996 177.908 175.900 0.019 0.000 1.169 117 Y CA 0.072 58.186 58.100 0.023 0.000 1.285 117 Y CB 0.555 39.031 38.460 0.027 0.000 1.078 117 Y HN 0.254 nan 8.280 nan 0.000 0.523 118 G N 1.020 109.885 108.800 0.108 0.000 2.136 118 G HA2 -0.294 3.681 3.960 0.025 0.000 0.242 118 G HA3 -0.294 3.681 3.960 0.025 0.000 0.242 118 G C -0.104 174.843 174.900 0.078 0.000 0.989 118 G CA 0.005 45.150 45.100 0.074 0.000 0.682 118 G HN 0.320 nan 8.290 nan 0.000 0.522 119 I N 1.173 121.805 120.570 0.102 0.000 2.354 119 I HA 0.447 4.632 4.170 0.025 0.000 0.292 119 I C 0.589 176.746 176.117 0.066 0.000 0.989 119 I CA -0.627 60.723 61.300 0.083 0.000 1.188 119 I CB 2.000 40.059 38.000 0.098 0.000 1.342 119 I HN 0.098 nan 8.210 nan 0.000 0.457 120 S N 5.676 121.401 115.700 0.042 0.000 2.400 120 S HA 0.682 5.167 4.470 0.025 0.000 0.295 120 S C -0.180 174.450 174.600 0.051 0.000 1.113 120 S CA -0.473 57.741 58.200 0.024 0.000 1.064 120 S CB 0.049 63.237 63.200 -0.021 0.000 0.990 120 S HN 0.667 nan 8.310 nan 0.000 0.502 121 A N 4.208 127.085 122.820 0.096 0.000 2.354 121 A HA 0.913 5.248 4.320 0.025 0.000 0.321 121 A C -1.234 176.523 177.584 0.288 0.000 1.125 121 A CA -0.732 51.421 52.037 0.194 0.000 0.799 121 A CB 1.031 20.120 19.000 0.149 0.000 1.293 121 A HN 1.120 nan 8.150 nan 0.000 0.452 122 Y N -1.997 118.361 120.300 0.097 0.000 2.581 122 Y HA 0.664 5.229 4.550 0.025 0.000 0.337 122 Y C -2.993 172.986 175.900 0.131 0.000 1.108 122 Y CA -3.085 55.061 58.100 0.076 0.000 1.033 122 Y CB 0.383 38.868 38.460 0.042 0.000 1.318 122 Y HN 0.342 nan 8.280 nan 0.000 0.459 123 P HA -0.020 nan 4.420 nan 0.000 0.220 123 P C -0.084 177.072 177.300 -0.239 0.000 1.148 123 P CA 2.948 66.032 63.100 -0.027 0.000 0.803 123 P CB -0.048 31.634 31.700 -0.029 0.000 0.782 124 T N -5.707 108.476 114.554 -0.619 0.000 0.541 124 T HA -0.083 4.282 4.350 0.025 0.000 0.774 124 T C -2.200 172.250 174.700 -0.417 0.000 0.992 124 T CA -0.078 61.523 62.100 -0.832 0.000 4.077 124 T CB -2.204 66.006 68.868 -1.098 0.000 2.303 124 T HN -0.049 nan 8.240 nan 0.000 0.398 125 P HA 0.204 nan 4.420 nan 0.000 0.223 125 P C 1.470 178.609 177.300 -0.269 0.000 1.151 125 P CA 1.419 64.375 63.100 -0.240 0.000 0.787 125 P CB -0.310 31.278 31.700 -0.188 0.000 0.788 126 G N -3.482 105.045 108.800 -0.456 0.000 2.945 126 G HA2 0.092 4.067 3.960 0.025 0.000 0.225 126 G HA3 0.092 4.067 3.960 0.025 0.000 0.225 126 G C -0.480 174.280 174.900 -0.233 0.000 1.046 126 G CA 0.126 44.993 45.100 -0.388 0.000 0.842 126 G HN 0.085 nan 8.290 nan 0.000 0.543 127 Y N 0.989 121.130 120.300 -0.266 0.000 2.364 127 Y HA 0.742 5.306 4.550 0.023 0.000 0.340 127 Y C 0.551 176.470 175.900 0.031 0.000 0.975 127 Y CA -2.212 55.770 58.100 -0.196 0.000 1.089 127 Y CB 1.127 39.234 38.460 -0.589 0.000 1.192 127 Y HN 0.118 nan 8.280 nan 0.000 0.454 128 A N 1.999 124.991 122.820 0.287 0.000 2.507 128 A HA 0.536 4.871 4.320 0.025 0.000 0.235 128 A C 0.969 178.785 177.584 0.387 0.000 1.070 128 A CA 0.880 53.065 52.037 0.247 0.000 0.768 128 A CB -0.719 18.386 19.000 0.175 0.000 1.011 128 A HN 1.662 nan 8.150 nan 0.000 0.502 129 G N -1.033 107.907 108.800 0.234 0.000 2.728 129 G HA2 0.161 4.136 3.960 0.025 0.000 0.294 129 G HA3 0.161 4.136 3.960 0.025 0.000 0.294 129 G C -0.601 174.405 174.900 0.176 0.000 1.342 129 G CA -0.387 44.798 45.100 0.142 0.000 0.866 129 G HN 1.713 nan 8.290 nan 0.000 0.534 130 V N 0.225 120.126 119.914 -0.021 0.000 2.459 130 V HA 0.762 4.897 4.120 0.025 0.000 0.295 130 V C -0.469 175.553 176.094 -0.120 0.000 1.029 130 V CA -0.302 62.026 62.300 0.046 0.000 0.874 130 V CB 1.611 33.442 31.823 0.013 0.000 0.985 130 V HN 0.701 nan 8.190 nan 0.000 0.438 131 W N 2.677 123.998 121.300 0.036 0.000 2.761 131 W HA 0.736 5.410 4.660 0.023 0.000 0.340 131 W C -0.709 175.943 176.519 0.223 0.000 1.072 131 W CA -0.782 56.622 57.345 0.099 0.000 1.215 131 W CB 1.873 31.370 29.460 0.061 0.000 1.420 131 W HN 0.238 nan 8.180 nan 0.000 0.519 132 V N 3.702 123.833 119.914 0.362 0.000 2.326 132 V HA 0.631 4.766 4.120 0.025 0.000 0.281 132 V C 0.778 177.045 176.094 0.289 0.000 1.015 132 V CA 0.077 62.541 62.300 0.273 0.000 0.823 132 V CB 0.444 32.346 31.823 0.133 0.000 1.009 132 V HN 0.978 nan 8.190 nan 0.000 0.436 133 G N 5.118 114.094 108.800 0.293 0.000 2.651 133 G HA2 -0.330 3.645 3.960 0.025 0.000 0.315 133 G HA3 -0.330 3.645 3.960 0.025 0.000 0.315 133 G C 0.789 175.919 174.900 0.385 0.000 1.258 133 G CA 0.805 46.061 45.100 0.260 0.000 1.002 133 G HN 0.982 nan 8.290 nan 0.000 0.551 134 E N 0.744 121.115 120.200 0.284 0.000 2.476 134 E HA 0.233 4.598 4.350 0.025 0.000 0.191 134 E C -0.480 176.389 176.600 0.447 0.000 1.064 134 E CA 0.503 57.083 56.400 0.300 0.000 0.866 134 E CB 0.119 29.920 29.700 0.168 0.000 0.952 134 E HN 0.424 nan 8.360 nan 0.000 0.492 135 D N 1.736 122.393 120.400 0.429 0.000 2.350 135 D HA 0.169 4.824 4.640 0.025 0.000 0.245 135 D C -1.024 175.248 176.300 -0.046 0.000 1.036 135 D CA -0.552 53.576 54.000 0.214 0.000 0.848 135 D CB 1.899 42.734 40.800 0.059 0.000 1.307 135 D HN -0.024 nan 8.370 nan 0.000 0.469 136 K N 2.121 122.113 120.400 -0.680 0.000 2.285 136 K HA 0.124 4.459 4.320 0.025 0.000 0.286 136 K C 0.613 176.848 176.600 -0.610 0.000 1.072 136 K CA -0.444 55.084 56.287 -1.266 0.000 0.913 136 K CB 0.854 32.333 32.500 -1.702 0.000 1.067 136 K HN 0.212 nan 8.250 nan 0.000 0.479 137 L N 4.924 125.892 121.223 -0.424 0.000 2.202 137 L HA 0.176 4.531 4.340 0.025 0.000 0.205 137 L C -0.123 176.656 176.870 -0.152 0.000 1.083 137 L CA 0.954 55.672 54.840 -0.203 0.000 0.790 137 L CB 0.451 42.455 42.059 -0.091 0.000 0.942 137 L HN 0.708 nan 8.230 nan 0.000 0.452 138 C N 0.597 119.784 119.300 -0.188 0.000 2.607 138 C HA 0.799 5.274 4.460 0.025 0.000 0.350 138 C C 0.149 175.103 174.990 -0.059 0.000 1.101 138 C CA -0.749 58.243 59.018 -0.045 0.000 1.282 138 C CB 0.080 27.827 27.740 0.011 0.000 1.825 138 C HN 0.544 nan 8.230 nan 0.000 0.460 139 A N 5.854 128.700 122.820 0.044 0.000 2.316 139 A HA 0.852 5.187 4.320 0.025 0.000 0.284 139 A C -0.681 177.005 177.584 0.172 0.000 1.115 139 A CA -0.292 51.792 52.037 0.078 0.000 0.812 139 A CB 0.363 19.443 19.000 0.134 0.000 1.064 139 A HN 0.879 nan 8.150 nan 0.000 0.489 140 I N 0.994 121.655 120.570 0.151 0.000 2.534 140 I HA 0.604 4.789 4.170 0.025 0.000 0.288 140 I C 0.213 176.420 176.117 0.151 0.000 1.077 140 I CA -0.289 61.119 61.300 0.180 0.000 1.051 140 I CB 2.646 40.723 38.000 0.129 0.000 1.234 140 I HN 0.774 nan 8.210 nan 0.000 0.425 141 G N 5.527 114.429 108.800 0.170 0.000 2.608 141 G HA2 0.574 4.549 3.960 0.025 0.000 0.285 141 G HA3 0.574 4.549 3.960 0.025 0.000 0.285 141 G C -1.277 173.706 174.900 0.139 0.000 1.407 141 G CA -0.495 44.678 45.100 0.122 0.000 1.276 141 G HN 0.541 nan 8.290 nan 0.000 0.587 142 V N -0.189 119.795 119.914 0.116 0.000 3.113 142 V HA 1.025 5.161 4.120 0.025 0.000 0.316 142 V C 0.076 176.159 176.094 -0.019 0.000 1.125 142 V CA -0.758 61.617 62.300 0.124 0.000 1.026 142 V CB 1.676 33.655 31.823 0.260 0.000 1.080 142 V HN 1.778 nan 8.190 nan 0.000 0.444 143 A N 1.434 124.122 122.820 -0.219 0.000 2.454 143 A HA 0.935 5.270 4.320 0.025 0.000 0.302 143 A C -1.058 176.348 177.584 -0.297 0.000 1.079 143 A CA -0.705 51.094 52.037 -0.395 0.000 0.731 143 A CB 2.091 20.558 19.000 -0.889 0.000 1.299 143 A HN 1.508 nan 8.150 nan 0.000 0.413 144 V N 1.495 121.382 119.914 -0.045 0.000 2.638 144 V HA 0.635 4.770 4.120 0.025 0.000 0.306 144 V C -0.328 175.897 176.094 0.219 0.000 1.052 144 V CA -0.591 61.783 62.300 0.123 0.000 0.885 144 V CB 1.765 33.643 31.823 0.092 0.000 0.999 144 V HN 0.953 nan 8.190 nan 0.000 0.424 145 K N 3.042 123.659 120.400 0.361 0.000 2.513 145 K HA 0.487 4.822 4.320 0.025 0.000 0.251 145 K C -0.045 176.733 176.600 0.297 0.000 0.939 145 K CA -0.445 56.024 56.287 0.304 0.000 0.793 145 K CB 1.581 34.245 32.500 0.275 0.000 1.241 145 K HN 0.755 nan 8.250 nan 0.000 0.431 146 E N 2.174 122.474 120.200 0.167 0.000 2.539 146 E HA -0.268 4.097 4.350 0.025 0.000 0.253 146 E C 0.407 177.042 176.600 0.058 0.000 1.145 146 E CA 0.732 57.191 56.400 0.097 0.000 0.738 146 E CB -1.577 28.172 29.700 0.083 0.000 1.308 146 E HN 1.153 nan 8.360 nan 0.000 0.409 147 G N -1.414 107.432 108.800 0.075 0.000 2.155 147 G HA2 -0.332 3.643 3.960 0.025 0.000 0.257 147 G HA3 -0.332 3.643 3.960 0.025 0.000 0.257 147 G C 0.200 175.108 174.900 0.014 0.000 0.983 147 G CA 0.317 45.439 45.100 0.037 0.000 0.676 147 G HN 0.394 nan 8.290 nan 0.000 0.528 148 V N 1.235 121.187 119.914 0.062 0.000 2.540 148 V HA 0.710 4.846 4.120 0.025 0.000 0.302 148 V C 0.768 177.014 176.094 0.254 0.000 1.035 148 V CA -0.260 62.053 62.300 0.023 0.000 0.873 148 V CB 1.846 33.494 31.823 -0.293 0.000 0.992 148 V HN 0.896 nan 8.190 nan 0.000 0.428 149 S N 4.717 120.482 115.700 0.109 0.000 2.603 149 S HA 0.815 5.300 4.470 0.025 0.000 0.268 149 S C -0.580 174.260 174.600 0.399 0.000 1.317 149 S CA -0.337 57.949 58.200 0.143 0.000 1.012 149 S CB 1.017 64.112 63.200 -0.175 0.000 0.926 149 S HN 0.857 nan 8.310 nan 0.000 0.539 150 F N -2.638 117.362 119.950 0.082 0.000 3.016 150 F HA 0.645 5.187 4.527 0.025 0.000 0.324 150 F C 0.288 176.097 175.800 0.015 0.000 1.196 150 F CA -1.371 56.592 58.000 -0.061 0.000 0.929 150 F CB 0.131 38.948 39.000 -0.305 0.000 1.440 150 F HN 0.718 nan 8.300 nan 0.000 0.505 151 H N -0.252 118.774 119.070 -0.074 0.000 1.452 151 H HA 0.030 4.601 4.556 0.025 0.000 0.090 151 H C 0.502 175.992 175.328 0.270 0.000 2.786 151 H CA 1.186 57.209 56.048 -0.041 0.000 1.901 151 H CB -1.624 28.119 29.762 -0.031 0.000 2.257 151 H HN 1.692 nan 8.280 nan 0.000 0.961 152 G N -0.246 108.821 108.800 0.444 0.000 2.341 152 G HA2 0.332 4.307 3.960 0.025 0.000 0.059 152 G HA3 0.332 4.307 3.960 0.025 0.000 0.059 152 G C -1.245 173.853 174.900 0.331 0.000 0.897 152 G CA 0.354 45.668 45.100 0.357 0.000 1.142 152 G HN 0.993 nan 8.290 nan 0.000 0.433 153 F N -0.448 119.595 119.950 0.156 0.000 2.629 153 F HA 0.937 5.481 4.527 0.028 0.000 0.316 153 F C -0.330 175.503 175.800 0.055 0.000 1.081 153 F CA -1.200 56.863 58.000 0.106 0.000 0.954 153 F CB 1.991 41.045 39.000 0.090 0.000 1.337 153 F HN 1.238 nan 8.300 nan 0.000 0.474 154 A N 2.922 125.924 122.820 0.303 0.000 2.569 154 A HA 0.615 4.951 4.320 0.025 0.000 0.282 154 A C -2.069 175.676 177.584 0.268 0.000 1.165 154 A CA -0.485 51.665 52.037 0.188 0.000 0.747 154 A CB 0.755 19.926 19.000 0.284 0.000 1.215 154 A HN 0.946 nan 8.150 nan 0.000 0.431 155 L N 2.548 123.943 121.223 0.286 0.000 2.265 155 L HA 0.412 4.768 4.340 0.025 0.000 0.288 155 L C -0.566 176.384 176.870 0.134 0.000 1.058 155 L CA -0.237 54.728 54.840 0.209 0.000 0.809 155 L CB 0.567 42.773 42.059 0.244 0.000 1.179 155 L HN 0.575 nan 8.230 nan 0.000 0.429 156 N N 4.454 123.215 118.700 0.100 0.000 2.405 156 N HA 0.112 4.867 4.740 0.025 0.000 0.260 156 N C 0.575 176.110 175.510 0.042 0.000 1.152 156 N CA -0.049 53.062 53.050 0.100 0.000 0.948 156 N CB 1.666 40.213 38.487 0.099 0.000 1.111 156 N HN 0.558 nan 8.380 nan 0.000 0.485 157 V N 3.333 123.271 119.914 0.040 0.000 2.543 157 V HA 0.035 4.170 4.120 0.025 0.000 0.232 157 V C 0.902 176.996 176.094 -0.001 0.000 1.087 157 V CA 0.979 63.273 62.300 -0.009 0.000 1.113 157 V CB -0.126 31.696 31.823 -0.001 0.000 0.779 157 V HN 0.619 nan 8.190 nan 0.000 0.495 158 N N -0.678 118.039 118.700 0.029 0.000 2.291 158 N HA 0.167 4.922 4.740 0.025 0.000 0.244 158 N C -0.300 175.256 175.510 0.077 0.000 1.216 158 N CA -0.116 52.958 53.050 0.040 0.000 0.879 158 N CB 0.644 39.149 38.487 0.029 0.000 1.167 158 N HN 0.310 nan 8.380 nan 0.000 0.515 159 T N 0.650 115.274 114.554 0.116 0.000 2.939 159 T HA -0.111 4.255 4.350 0.025 0.000 0.319 159 T C 0.206 175.021 174.700 0.192 0.000 1.082 159 T CA 0.333 62.548 62.100 0.190 0.000 1.133 159 T CB 0.585 69.630 68.868 0.295 0.000 1.019 159 T HN 0.094 nan 8.240 nan 0.000 0.548 160 D N 2.299 122.825 120.400 0.210 0.000 2.416 160 D HA 0.075 4.731 4.640 0.025 0.000 0.240 160 D C 1.082 177.493 176.300 0.185 0.000 1.250 160 D CA -0.148 53.948 54.000 0.160 0.000 0.967 160 D CB -0.134 40.735 40.800 0.115 0.000 1.059 160 D HN 0.457 nan 8.370 nan 0.000 0.512 161 L N 2.871 124.219 121.223 0.208 0.000 2.362 161 L HA -0.112 4.243 4.340 0.025 0.000 0.219 161 L C 1.912 178.916 176.870 0.223 0.000 1.134 161 L CA 0.371 55.394 54.840 0.305 0.000 0.807 161 L CB -0.277 41.898 42.059 0.195 0.000 0.927 161 L HN 0.357 nan 8.230 nan 0.000 0.447 162 N N 0.068 118.832 118.700 0.108 0.000 2.364 162 N HA -0.174 4.581 4.740 0.025 0.000 0.183 162 N C 1.054 176.577 175.510 0.023 0.000 1.022 162 N CA 1.098 54.191 53.050 0.071 0.000 0.883 162 N CB -0.163 38.359 38.487 0.057 0.000 0.965 162 N HN 0.366 nan 8.380 nan 0.000 0.438 163 D N 0.036 120.362 120.400 -0.124 0.000 2.312 163 D HA -0.027 4.629 4.640 0.025 0.000 0.211 163 D C 1.295 177.310 176.300 -0.476 0.000 0.964 163 D CA 0.326 54.101 54.000 -0.376 0.000 0.877 163 D CB -0.203 40.021 40.800 -0.961 0.000 0.924 163 D HN 0.221 nan 8.370 nan 0.000 0.515 164 F N 0.660 120.462 119.950 -0.247 0.000 2.558 164 F HA -0.051 4.491 4.527 0.026 0.000 0.298 164 F C 2.368 178.122 175.800 -0.077 0.000 1.119 164 F CA 0.740 58.663 58.000 -0.128 0.000 1.451 164 F CB -0.329 38.644 39.000 -0.046 0.000 1.091 164 F HN -0.118 nan 8.300 nan 0.000 0.563 165 T N -0.509 114.110 114.554 0.108 0.000 2.915 165 T HA -0.120 4.245 4.350 0.025 0.000 0.269 165 T C 2.122 176.826 174.700 0.007 0.000 1.071 165 T CA 1.423 63.558 62.100 0.057 0.000 1.132 165 T CB -0.541 68.356 68.868 0.048 0.000 0.878 165 T HN 0.276 nan 8.240 nan 0.000 0.479 166 V N 0.283 120.212 119.914 0.025 0.000 3.461 166 V HA 0.327 4.462 4.120 0.025 0.000 0.267 166 V C 0.831 176.935 176.094 0.018 0.000 1.186 166 V CA -0.154 62.156 62.300 0.018 0.000 1.154 166 V CB -1.326 30.598 31.823 0.169 0.000 0.802 166 V HN 0.593 nan 8.190 nan 0.000 0.474 167 I N -2.053 118.507 120.570 -0.018 0.000 2.693 167 I HA 0.773 4.958 4.170 0.025 0.000 0.303 167 I C -0.735 175.357 176.117 -0.041 0.000 1.025 167 I CA -1.163 60.102 61.300 -0.058 0.000 1.086 167 I CB 2.291 40.228 38.000 -0.105 0.000 1.268 167 I HN -0.217 nan 8.210 nan 0.000 0.440 168 V N 4.187 124.061 119.914 -0.066 0.000 2.320 168 V HA 0.359 4.494 4.120 0.025 0.000 0.268 168 V C -2.338 173.728 176.094 -0.047 0.000 1.021 168 V CA -1.427 60.838 62.300 -0.057 0.000 0.813 168 V CB 0.676 32.451 31.823 -0.080 0.000 1.054 168 V HN 0.665 nan 8.190 nan 0.000 0.444 169 P HA 0.080 nan 4.420 nan 0.000 0.267 169 P C -0.183 177.103 177.300 -0.023 0.000 1.200 169 P CA 0.162 63.251 63.100 -0.019 0.000 0.772 169 P CB 0.590 32.290 31.700 -0.001 0.000 0.855 170 C N 2.211 121.501 119.300 -0.016 0.000 2.470 170 C HA 0.888 5.363 4.460 0.025 0.000 0.341 170 C C 0.800 175.786 174.990 -0.006 0.000 1.190 170 C CA 1.109 60.120 59.018 -0.013 0.000 1.904 170 C CB -0.025 27.712 27.740 -0.006 0.000 2.354 170 C HN 0.969 nan 8.230 nan 0.000 0.509 171 G N 2.595 111.390 108.800 -0.008 0.000 2.615 171 G HA2 -0.107 3.868 3.960 0.025 0.000 0.218 171 G HA3 -0.107 3.868 3.960 0.025 0.000 0.218 171 G C -0.976 173.913 174.900 -0.019 0.000 1.339 171 G CA -0.289 44.810 45.100 -0.001 0.000 0.884 171 G HN 1.060 nan 8.290 nan 0.000 0.559 172 L N 1.326 122.552 121.223 0.004 0.000 2.410 172 L HA 0.548 4.903 4.340 0.025 0.000 0.273 172 L C 0.901 177.659 176.870 -0.187 0.000 1.144 172 L CA 0.379 55.221 54.840 0.002 0.000 0.863 172 L CB 0.596 42.737 42.059 0.136 0.000 1.140 172 L HN 0.900 nan 8.230 nan 0.000 0.463 173 K N 1.576 121.642 120.400 -0.556 0.000 2.578 173 K HA 0.658 4.993 4.320 0.025 0.000 0.287 173 K C -0.166 175.624 176.600 -1.351 0.000 1.010 173 K CA -0.874 54.779 56.287 -1.057 0.000 0.889 173 K CB 1.111 33.440 32.500 -0.286 0.000 1.514 173 K HN 0.378 nan 8.250 nan 0.000 0.424 174 G N 0.806 108.795 108.800 -1.352 0.000 2.514 174 G HA2 0.148 4.123 3.960 0.025 0.000 0.245 174 G HA3 0.148 4.123 3.960 0.025 0.000 0.245 174 G C 0.001 174.857 174.900 -0.074 0.000 1.488 174 G CA -0.400 44.382 45.100 -0.530 0.000 1.063 174 G HN 0.614 nan 8.290 nan 0.000 0.557 175 K N -0.948 119.505 120.400 0.090 0.000 2.244 175 K HA 0.272 4.607 4.320 0.025 0.000 0.200 175 K C 1.159 177.796 176.600 0.062 0.000 1.052 175 K CA 0.671 56.992 56.287 0.056 0.000 0.980 175 K CB 0.540 33.070 32.500 0.050 0.000 0.838 175 K HN 0.481 nan 8.250 nan 0.000 0.481 176 G N 0.413 109.271 108.800 0.097 0.000 2.947 176 G HA2 0.510 4.485 3.960 0.025 0.000 0.293 176 G HA3 0.510 4.485 3.960 0.025 0.000 0.293 176 G C -1.413 173.416 174.900 -0.118 0.000 1.243 176 G CA -0.399 44.698 45.100 -0.004 0.000 0.802 176 G HN -0.009 nan 8.290 nan 0.000 0.560 177 V N -3.096 116.700 119.914 -0.197 0.000 2.962 177 V HA 0.937 5.072 4.120 0.025 0.000 0.313 177 V C -0.406 175.567 176.094 -0.201 0.000 1.099 177 V CA -0.263 61.823 62.300 -0.357 0.000 0.971 177 V CB 1.325 32.736 31.823 -0.688 0.000 1.028 177 V HN 1.117 nan 8.190 nan 0.000 0.430 178 T N 1.090 115.527 114.554 -0.195 0.000 2.812 178 T HA 0.854 5.219 4.350 0.025 0.000 0.294 178 T C -0.648 174.012 174.700 -0.066 0.000 1.159 178 T CA 0.321 62.369 62.100 -0.087 0.000 1.008 178 T CB 1.909 70.749 68.868 -0.048 0.000 1.289 178 T HN 2.013 nan 8.240 nan 0.000 0.514 179 S N 0.538 116.221 115.700 -0.027 0.000 2.607 179 S HA 0.526 5.011 4.470 0.025 0.000 0.273 179 S C 1.090 175.663 174.600 -0.045 0.000 1.148 179 S CA -0.941 57.249 58.200 -0.018 0.000 0.833 179 S CB 0.837 64.051 63.200 0.023 0.000 1.130 179 S HN 0.640 nan 8.310 nan 0.000 0.470 180 L N 0.884 122.055 121.223 -0.087 0.000 2.043 180 L HA -0.123 4.232 4.340 0.025 0.000 0.212 180 L C 2.895 179.699 176.870 -0.110 0.000 1.075 180 L CA 2.176 56.916 54.840 -0.166 0.000 0.752 180 L CB -0.594 41.257 42.059 -0.346 0.000 0.891 180 L HN 0.966 nan 8.230 nan 0.000 0.432 181 E N 0.783 120.942 120.200 -0.068 0.000 2.058 181 E HA -0.305 4.061 4.350 0.025 0.000 0.194 181 E C 2.260 178.853 176.600 -0.011 0.000 0.997 181 E CA 1.619 58.001 56.400 -0.030 0.000 0.801 181 E CB 0.030 29.727 29.700 -0.004 0.000 0.746 181 E HN 0.338 nan 8.360 nan 0.000 0.450 182 K N 0.256 120.654 120.400 -0.004 0.000 2.057 182 K HA -0.129 4.206 4.320 0.025 0.000 0.207 182 K C 2.292 178.894 176.600 0.003 0.000 1.049 182 K CA 1.117 57.407 56.287 0.006 0.000 0.931 182 K CB -0.058 32.448 32.500 0.010 0.000 0.714 182 K HN 0.182 nan 8.250 nan 0.000 0.440 183 L N 0.616 121.835 121.223 -0.007 0.000 2.156 183 L HA -0.119 4.236 4.340 0.025 0.000 0.208 183 L C 2.011 178.885 176.870 0.007 0.000 1.095 183 L CA 0.837 55.678 54.840 0.002 0.000 0.770 183 L CB -0.084 41.973 42.059 -0.002 0.000 0.914 183 L HN 0.195 nan 8.230 nan 0.000 0.439 184 L N -1.141 120.080 121.223 -0.003 0.000 2.554 184 L HA 0.251 4.606 4.340 0.025 0.000 0.225 184 L C 1.431 178.310 176.870 0.016 0.000 1.104 184 L CA 0.468 55.315 54.840 0.012 0.000 0.866 184 L CB -0.102 41.962 42.059 0.007 0.000 1.047 184 L HN 0.394 nan 8.230 nan 0.000 0.468 185 G N 1.837 110.644 108.800 0.011 0.000 2.153 185 G HA2 -0.288 3.688 3.960 0.025 0.000 0.252 185 G HA3 -0.288 3.688 3.960 0.025 0.000 0.252 185 G C 0.211 175.121 174.900 0.016 0.000 0.994 185 G CA 0.555 45.664 45.100 0.015 0.000 0.698 185 G HN 0.561 nan 8.290 nan 0.000 0.521 186 R N -1.901 118.606 120.500 0.012 0.000 2.687 186 R HA 0.581 4.936 4.340 0.025 0.000 0.265 186 R C -0.546 175.759 176.300 0.008 0.000 1.048 186 R CA -1.249 54.860 56.100 0.015 0.000 0.884 186 R CB 0.913 31.226 30.300 0.022 0.000 1.258 186 R HN 0.075 nan 8.270 nan 0.000 0.469 187 K N 1.151 121.559 120.400 0.012 0.000 2.436 187 K HA 0.229 4.564 4.320 0.025 0.000 0.275 187 K C -0.443 176.164 176.600 0.011 0.000 0.999 187 K CA -0.286 56.007 56.287 0.009 0.000 0.980 187 K CB 1.196 33.706 32.500 0.016 0.000 0.919 187 K HN 0.264 nan 8.250 nan 0.000 0.484 188 V N 4.938 124.851 119.914 -0.003 0.000 2.459 188 V HA 0.205 4.340 4.120 0.025 0.000 0.295 188 V C -2.213 173.902 176.094 0.035 0.000 1.029 188 V CA -2.287 60.022 62.300 0.014 0.000 0.874 188 V CB 1.511 33.287 31.823 -0.079 0.000 0.985 188 V HN 0.670 nan 8.190 nan 0.000 0.438 189 P HA 0.101 nan 4.420 nan 0.000 0.267 189 P C 0.610 177.944 177.300 0.057 0.000 1.205 189 P CA -0.194 62.938 63.100 0.053 0.000 0.765 189 P CB 0.528 32.262 31.700 0.058 0.000 0.828 190 M N 3.726 123.348 119.600 0.037 0.000 2.149 190 M HA -0.196 4.299 4.480 0.025 0.000 0.261 190 M C 1.756 178.081 176.300 0.042 0.000 1.064 190 M CA 1.812 57.132 55.300 0.034 0.000 1.102 190 M CB -0.930 31.678 32.600 0.013 0.000 1.369 190 M HN 0.468 nan 8.290 nan 0.000 0.408 191 E N -0.453 119.769 120.200 0.037 0.000 2.085 191 E HA -0.283 4.083 4.350 0.025 0.000 0.194 191 E C 1.969 178.604 176.600 0.058 0.000 0.994 191 E CA 1.663 58.086 56.400 0.037 0.000 0.801 191 E CB -0.256 29.460 29.700 0.027 0.000 0.743 191 E HN 0.769 nan 8.360 nan 0.000 0.453 192 E N -0.115 120.132 120.200 0.078 0.000 2.047 192 E HA -0.193 4.172 4.350 0.025 0.000 0.191 192 E C 1.983 178.673 176.600 0.150 0.000 0.987 192 E CA 0.959 57.423 56.400 0.106 0.000 0.799 192 E CB -0.166 29.611 29.700 0.129 0.000 0.752 192 E HN 0.317 nan 8.360 nan 0.000 0.449 193 A N 1.461 124.383 122.820 0.170 0.000 1.908 193 A HA -0.234 4.101 4.320 0.025 0.000 0.218 193 A C 2.064 179.742 177.584 0.157 0.000 1.181 193 A CA 1.858 54.012 52.037 0.195 0.000 0.627 193 A CB -0.435 18.643 19.000 0.131 0.000 0.818 193 A HN 0.182 nan 8.150 nan 0.000 0.445 194 K N -0.394 120.072 120.400 0.109 0.000 2.032 194 K HA -0.114 4.221 4.320 0.025 0.000 0.209 194 K C 2.327 178.991 176.600 0.107 0.000 1.048 194 K CA 1.264 57.608 56.287 0.094 0.000 0.927 194 K CB -0.375 32.154 32.500 0.047 0.000 0.712 194 K HN 0.451 nan 8.250 nan 0.000 0.441 195 A N 1.572 124.448 122.820 0.093 0.000 1.933 195 A HA -0.183 4.153 4.320 0.025 0.000 0.218 195 A C 2.050 179.702 177.584 0.113 0.000 1.175 195 A CA 1.380 53.470 52.037 0.088 0.000 0.628 195 A CB -0.386 18.652 19.000 0.064 0.000 0.814 195 A HN 0.220 nan 8.150 nan 0.000 0.444 196 R N -0.812 119.762 120.500 0.123 0.000 2.092 196 R HA -0.042 4.313 4.340 0.025 0.000 0.231 196 R C 2.017 178.421 176.300 0.174 0.000 1.119 196 R CA 1.269 57.444 56.100 0.124 0.000 0.970 196 R CB -0.487 29.883 30.300 0.117 0.000 0.864 196 R HN 0.397 nan 8.270 nan 0.000 0.440 197 V N 0.570 120.609 119.914 0.207 0.000 2.295 197 V HA -0.220 3.916 4.120 0.025 0.000 0.246 197 V C 2.346 178.654 176.094 0.358 0.000 1.049 197 V CA 1.591 64.058 62.300 0.278 0.000 1.024 197 V CB -0.292 31.695 31.823 0.274 0.000 0.648 197 V HN 0.114 nan 8.190 nan 0.000 0.447 198 V N 0.316 120.397 119.914 0.279 0.000 2.295 198 V HA -0.278 3.857 4.120 0.025 0.000 0.246 198 V C 2.710 179.048 176.094 0.407 0.000 1.049 198 V CA 2.117 64.629 62.300 0.353 0.000 1.024 198 V CB -1.155 30.794 31.823 0.210 0.000 0.648 198 V HN 0.568 nan 8.190 nan 0.000 0.447 199 A N -0.142 122.838 122.820 0.266 0.000 1.933 199 A HA -0.115 4.220 4.320 0.025 0.000 0.218 199 A C 2.407 180.127 177.584 0.227 0.000 1.175 199 A CA 2.121 54.290 52.037 0.220 0.000 0.628 199 A CB -0.732 18.348 19.000 0.134 0.000 0.814 199 A HN 0.579 nan 8.150 nan 0.000 0.444 200 A N -1.353 121.604 122.820 0.228 0.000 1.898 200 A HA 0.023 4.358 4.320 0.025 0.000 0.216 200 A C 2.000 179.694 177.584 0.184 0.000 1.181 200 A CA 1.352 53.486 52.037 0.162 0.000 0.620 200 A CB -0.716 18.355 19.000 0.118 0.000 0.819 200 A HN 0.473 nan 8.150 nan 0.000 0.442 201 F N 0.215 120.265 119.950 0.167 0.000 2.134 201 F HA -0.130 4.409 4.527 0.021 0.000 0.299 201 F C 2.798 178.686 175.800 0.146 0.000 1.097 201 F CA 1.092 59.203 58.000 0.186 0.000 1.264 201 F CB -0.206 38.831 39.000 0.062 0.000 1.001 201 F HN 0.277 nan 8.300 nan 0.000 0.479 202 A N -0.265 122.796 122.820 0.402 0.000 1.908 202 A HA -0.286 4.049 4.320 0.025 0.000 0.218 202 A C 1.994 179.718 177.584 0.233 0.000 1.181 202 A CA 2.154 54.425 52.037 0.389 0.000 0.627 202 A CB -0.798 18.471 19.000 0.448 0.000 0.818 202 A HN 0.397 nan 8.150 nan 0.000 0.445 203 E N -0.341 119.962 120.200 0.171 0.000 2.046 203 E HA -0.089 4.276 4.350 0.025 0.000 0.190 203 E C 1.821 178.441 176.600 0.033 0.000 0.982 203 E CA 1.506 57.959 56.400 0.089 0.000 0.800 203 E CB -0.328 29.408 29.700 0.060 0.000 0.756 203 E HN 0.220 nan 8.360 nan 0.000 0.449 204 V N 0.035 119.942 119.914 -0.011 0.000 2.307 204 V HA -0.182 3.953 4.120 0.025 0.000 0.245 204 V C 1.883 177.841 176.094 -0.228 0.000 1.045 204 V CA 1.794 63.990 62.300 -0.173 0.000 1.024 204 V CB -0.539 31.083 31.823 -0.334 0.000 0.651 204 V HN 0.277 nan 8.190 nan 0.000 0.449 205 F N 0.556 120.469 119.950 -0.061 0.000 2.710 205 F HA 0.355 4.895 4.527 0.023 0.000 0.298 205 F C 1.847 177.642 175.800 -0.008 0.000 1.137 205 F CA 0.750 58.737 58.000 -0.021 0.000 1.444 205 F CB -0.479 38.513 39.000 -0.014 0.000 1.111 205 F HN 0.287 nan 8.300 nan 0.000 0.580 206 G N 1.665 110.552 108.800 0.145 0.000 2.295 206 G HA2 -0.288 3.687 3.960 0.025 0.000 0.287 206 G HA3 -0.288 3.687 3.960 0.025 0.000 0.287 206 G C -0.307 174.677 174.900 0.140 0.000 1.055 206 G CA 0.058 45.226 45.100 0.114 0.000 0.922 206 G HN 0.316 nan 8.290 nan 0.000 0.503 207 L N -1.334 120.006 121.223 0.194 0.000 2.354 207 L HA 0.655 5.011 4.340 0.025 0.000 0.264 207 L C 0.725 177.812 176.870 0.361 0.000 1.008 207 L CA -1.285 53.700 54.840 0.241 0.000 0.819 207 L CB 1.790 43.985 42.059 0.226 0.000 1.339 207 L HN 0.085 nan 8.230 nan 0.000 0.420 208 R N 2.403 123.064 120.500 0.268 0.000 2.265 208 R HA 0.327 4.682 4.340 0.025 0.000 0.314 208 R C -2.429 173.920 176.300 0.082 0.000 1.053 208 R CA -1.569 54.641 56.100 0.182 0.000 0.931 208 R CB 0.671 31.021 30.300 0.084 0.000 1.024 208 R HN 0.269 nan 8.270 nan 0.000 0.457 209 P HA 0.059 nan 4.420 nan 0.000 0.280 209 P C -0.397 176.714 177.300 -0.314 0.000 1.244 209 P CA -0.291 62.472 63.100 -0.561 0.000 0.784 209 P CB 1.326 32.769 31.700 -0.430 0.000 0.913 210 V N 0.000 119.703 119.914 -0.352 0.000 2.409 210 V HA 0.000 4.135 4.120 0.025 0.000 0.244 210 V CA 0.000 62.185 62.300 -0.191 0.000 1.235 210 V CB 0.000 31.747 31.823 -0.126 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556