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 2imh_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLTFSILAHD PETGAIGGAA ATGSLCVGGW VLRGDLNAGX SASQGAAPST DATA SEQUENCE FWGEEVLQHL RDGSHPEDAV NHVTSQDSGR AYRQLAAXDL LGNAAAFTGS DATA SEQUENCE ENQDIKGSVT FASGIASGNX LGDNSVLGAX TEAFVASDLT FERRLLAALI DATA SEQUENCE AAEGAXXXXX GLLSAAXLVL HPDRPPVTLR IDYHPDNPIG ALEQLYQKAT DATA SEQUENCE TGDYADWARQ VPVLSDKERI LD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.565 174.600 -0.058 0.000 1.055 0 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 0 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 1 L N 3.794 124.990 121.223 -0.045 0.000 2.678 1 L HA 0.414 4.751 4.340 -0.005 0.000 0.285 1 L C -0.266 176.523 176.870 -0.135 0.000 1.233 1 L CA 1.686 56.501 54.840 -0.043 0.000 0.920 1 L CB -0.237 41.813 42.059 -0.014 0.000 1.176 1 L HN 0.722 nan 8.230 nan 0.000 0.495 2 T N 7.006 121.493 114.554 -0.112 0.000 3.032 2 T HA 0.668 5.015 4.350 -0.005 0.000 0.312 2 T C -1.040 173.617 174.700 -0.072 0.000 1.078 2 T CA -0.133 61.855 62.100 -0.187 0.000 1.028 2 T CB 0.695 69.513 68.868 -0.083 0.000 1.091 2 T HN 0.486 nan 8.240 nan 0.000 0.457 3 F N 0.086 120.048 119.950 0.020 0.000 2.619 3 F HA 0.871 5.396 4.527 -0.003 0.000 0.308 3 F C -0.301 175.516 175.800 0.029 0.000 1.097 3 F CA -1.071 56.941 58.000 0.021 0.000 0.953 3 F CB 1.566 40.573 39.000 0.012 0.000 1.287 3 F HN 0.556 nan 8.300 nan 0.000 0.446 4 S N 2.601 118.470 115.700 0.281 0.000 2.556 4 S HA 0.831 5.298 4.470 -0.005 0.000 0.271 4 S C -1.669 173.024 174.600 0.155 0.000 1.135 4 S CA -0.746 57.569 58.200 0.193 0.000 0.858 4 S CB 2.113 65.390 63.200 0.129 0.000 1.114 4 S HN 1.157 nan 8.310 nan 0.000 0.468 5 I N 1.571 122.212 120.570 0.120 0.000 2.619 5 I HA 0.578 4.745 4.170 -0.005 0.000 0.292 5 I C -1.938 174.221 176.117 0.069 0.000 1.100 5 I CA -1.314 60.039 61.300 0.088 0.000 1.043 5 I CB 1.444 39.470 38.000 0.043 0.000 1.239 5 I HN 0.775 nan 8.210 nan 0.000 0.420 6 L N 7.397 128.662 121.223 0.069 0.000 2.334 6 L HA 0.939 5.277 4.340 -0.005 0.000 0.276 6 L C -0.388 176.499 176.870 0.027 0.000 1.014 6 L CA -0.505 54.369 54.840 0.057 0.000 0.815 6 L CB 1.711 43.800 42.059 0.049 0.000 1.268 6 L HN 0.711 nan 8.230 nan 0.000 0.428 7 A N 1.286 124.165 122.820 0.097 0.000 2.606 7 A HA 0.575 4.893 4.320 -0.005 0.000 0.293 7 A C -1.836 175.994 177.584 0.410 0.000 1.082 7 A CA -0.522 51.600 52.037 0.142 0.000 0.685 7 A CB 1.841 20.835 19.000 -0.009 0.000 1.284 7 A HN 0.829 nan 8.150 nan 0.000 0.408 8 H N 0.871 120.061 119.070 0.199 0.000 2.524 8 H HA 0.502 5.056 4.556 -0.005 0.000 0.353 8 H C -1.736 173.581 175.328 -0.019 0.000 1.136 8 H CA -0.301 55.785 56.048 0.063 0.000 1.193 8 H CB 1.991 31.740 29.762 -0.022 0.000 1.558 8 H HN 0.620 nan 8.280 nan 0.000 0.515 9 D N 6.263 126.085 120.400 -0.964 0.000 2.473 9 D HA 0.162 4.800 4.640 -0.005 0.000 0.226 9 D C -1.709 174.073 176.300 -0.863 0.000 1.089 9 D CA -2.570 50.897 54.000 -0.888 0.000 0.883 9 D CB 1.624 41.693 40.800 -1.219 0.000 1.029 9 D HN 0.373 nan 8.370 nan 0.000 0.517 10 P HA -0.083 nan 4.420 nan 0.000 0.230 10 P C 0.594 177.812 177.300 -0.136 0.000 1.158 10 P CA 0.731 63.660 63.100 -0.285 0.000 0.769 10 P CB 0.531 32.220 31.700 -0.018 0.000 0.807 11 E N -0.415 119.697 120.200 -0.147 0.000 2.299 11 E HA -0.039 4.309 4.350 -0.005 0.000 0.193 11 E C 1.533 178.095 176.600 -0.062 0.000 0.998 11 E CA 1.582 57.937 56.400 -0.075 0.000 0.851 11 E CB -0.077 29.589 29.700 -0.057 0.000 0.795 11 E HN 0.396 nan 8.360 nan 0.000 0.492 12 T N -4.897 109.598 114.554 -0.099 0.000 2.969 12 T HA 0.313 4.661 4.350 -0.005 0.000 0.258 12 T C 1.504 176.259 174.700 0.092 0.000 0.962 12 T CA 0.381 62.485 62.100 0.006 0.000 0.903 12 T CB 1.026 69.867 68.868 -0.045 0.000 1.177 12 T HN 0.191 nan 8.240 nan 0.000 0.511 13 G N 1.820 110.589 108.800 -0.052 0.000 2.179 13 G HA2 -0.045 3.913 3.960 -0.005 0.000 0.260 13 G HA3 -0.045 3.913 3.960 -0.005 0.000 0.260 13 G C 0.441 175.342 174.900 0.002 0.000 0.977 13 G CA 0.011 45.114 45.100 0.005 0.000 0.641 13 G HN 1.306 nan 8.290 nan 0.000 0.533 14 A N 0.095 122.912 122.820 -0.005 0.000 2.466 14 A HA 0.619 4.936 4.320 -0.005 0.000 0.238 14 A C 0.686 178.226 177.584 -0.073 0.000 1.074 14 A CA 0.752 52.794 52.037 0.009 0.000 0.774 14 A CB 0.043 19.011 19.000 -0.054 0.000 1.015 14 A HN 1.685 nan 8.150 nan 0.000 0.498 15 I N -1.261 119.387 120.570 0.130 0.000 2.689 15 I HA 0.947 5.114 4.170 -0.005 0.000 0.299 15 I C 0.144 176.493 176.117 0.388 0.000 1.059 15 I CA -0.698 60.747 61.300 0.241 0.000 1.055 15 I CB 2.380 40.485 38.000 0.175 0.000 1.243 15 I HN 0.780 nan 8.210 nan 0.000 0.425 16 G N 1.800 110.874 108.800 0.455 0.000 2.608 16 G HA2 0.766 4.723 3.960 -0.005 0.000 0.291 16 G HA3 0.766 4.723 3.960 -0.005 0.000 0.291 16 G C -1.426 173.584 174.900 0.183 0.000 1.425 16 G CA -0.526 44.775 45.100 0.334 0.000 0.787 16 G HN 1.095 nan 8.290 nan 0.000 0.484 17 G N -1.729 107.132 108.800 0.101 0.000 2.698 17 G HA2 0.901 4.858 3.960 -0.005 0.000 0.293 17 G HA3 0.901 4.858 3.960 -0.005 0.000 0.293 17 G C -1.162 173.765 174.900 0.044 0.000 1.437 17 G CA 0.428 45.569 45.100 0.069 0.000 0.852 17 G HN 1.811 nan 8.290 nan 0.000 0.499 18 A N -0.731 122.118 122.820 0.048 0.000 2.539 18 A HA 1.086 5.403 4.320 -0.005 0.000 0.296 18 A C -0.368 177.270 177.584 0.089 0.000 1.073 18 A CA 0.010 52.079 52.037 0.053 0.000 0.700 18 A CB 1.757 20.772 19.000 0.026 0.000 1.296 18 A HN 2.490 nan 8.150 nan 0.000 0.405 19 A N -0.194 122.675 122.820 0.083 0.000 2.606 19 A HA 1.024 5.341 4.320 -0.005 0.000 0.293 19 A C -0.591 176.996 177.584 0.005 0.000 1.082 19 A CA 0.007 52.089 52.037 0.074 0.000 0.685 19 A CB 1.257 20.293 19.000 0.059 0.000 1.284 19 A HN 2.667 nan 8.150 nan 0.000 0.408 20 A N 0.098 122.820 122.820 -0.162 0.000 2.572 20 A HA 0.983 5.300 4.320 -0.005 0.000 0.295 20 A C -0.340 176.960 177.584 -0.473 0.000 1.072 20 A CA 0.125 51.992 52.037 -0.283 0.000 0.691 20 A CB 1.415 20.259 19.000 -0.259 0.000 1.291 20 A HN 2.372 nan 8.150 nan 0.000 0.404 21 T N -2.163 112.222 114.554 -0.282 0.000 2.841 21 T HA 0.616 4.964 4.350 -0.005 0.000 0.296 21 T C 0.660 175.272 174.700 -0.148 0.000 1.166 21 T CA 0.088 62.041 62.100 -0.246 0.000 1.007 21 T CB 1.358 70.147 68.868 -0.132 0.000 1.253 21 T HN 1.602 nan 8.240 nan 0.000 0.511 22 G N -0.084 108.650 108.800 -0.111 0.000 3.210 22 G HA2 0.417 4.374 3.960 -0.005 0.000 0.220 22 G HA3 0.417 4.374 3.960 -0.005 0.000 0.220 22 G C 0.327 175.225 174.900 -0.004 0.000 1.200 22 G CA 0.178 45.252 45.100 -0.043 0.000 0.834 22 G HN 0.818 nan 8.290 nan 0.000 0.524 23 S N -1.387 114.312 115.700 -0.002 0.000 2.900 23 S HA 0.729 5.196 4.470 -0.005 0.000 0.320 23 S C -0.385 174.277 174.600 0.104 0.000 1.130 23 S CA -0.763 57.458 58.200 0.036 0.000 0.863 23 S CB 0.653 63.836 63.200 -0.028 0.000 1.295 23 S HN 0.051 nan 8.310 nan 0.000 0.596 24 L N 1.095 122.406 121.223 0.147 0.000 2.379 24 L HA 0.435 4.773 4.340 -0.005 0.000 0.269 24 L C 0.260 177.298 176.870 0.279 0.000 1.084 24 L CA -0.757 54.210 54.840 0.210 0.000 0.802 24 L CB 0.880 43.051 42.059 0.186 0.000 1.175 24 L HN 0.976 nan 8.230 nan 0.000 0.448 25 C N 0.590 120.020 119.300 0.216 0.000 4.432 25 C HA -0.162 4.295 4.460 -0.005 0.000 0.294 25 C C 2.098 177.238 174.990 0.251 0.000 1.398 25 C CA 0.396 59.519 59.018 0.175 0.000 1.988 25 C CB -2.899 24.889 27.740 0.079 0.000 1.251 25 C HN 0.814 nan 8.230 nan 0.000 0.791 26 V N 1.576 121.625 119.914 0.224 0.000 2.317 26 V HA -0.172 3.945 4.120 -0.005 0.000 0.251 26 V C 2.376 178.566 176.094 0.160 0.000 1.065 26 V CA 3.159 65.582 62.300 0.205 0.000 1.049 26 V CB -0.598 31.276 31.823 0.084 0.000 0.651 26 V HN 0.815 nan 8.190 nan 0.000 0.450 27 G N -0.884 107.973 108.800 0.095 0.000 2.440 27 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.218 27 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.218 27 G C 1.566 176.486 174.900 0.033 0.000 1.154 27 G CA 0.855 45.993 45.100 0.064 0.000 0.767 27 G HN 0.718 nan 8.290 nan 0.000 0.552 28 G N -0.180 108.603 108.800 -0.027 0.000 2.402 28 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.216 28 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.216 28 G C 1.595 176.379 174.900 -0.193 0.000 1.162 28 G CA 0.695 45.695 45.100 -0.167 0.000 0.777 28 G HN 0.516 nan 8.290 nan 0.000 0.539 29 W N -0.234 121.060 121.300 -0.011 0.000 2.407 29 W HA 0.094 4.750 4.660 -0.008 0.000 0.305 29 W C 2.606 179.120 176.519 -0.007 0.000 1.196 29 W CA 0.686 58.018 57.345 -0.021 0.000 1.311 29 W CB -0.123 29.326 29.460 -0.020 0.000 1.135 29 W HN 0.018 nan 8.180 nan 0.000 0.514 30 V N -0.510 119.549 119.914 0.242 0.000 2.690 30 V HA 0.114 4.231 4.120 -0.005 0.000 0.240 30 V C 0.599 176.771 176.094 0.129 0.000 1.078 30 V CA 0.490 62.897 62.300 0.179 0.000 1.102 30 V CB -0.391 31.521 31.823 0.149 0.000 0.800 30 V HN -0.148 nan 8.190 nan 0.000 0.479 31 L N 1.643 122.928 121.223 0.103 0.000 2.264 31 L HA 0.529 4.867 4.340 -0.005 0.000 0.289 31 L C -0.104 176.811 176.870 0.074 0.000 1.044 31 L CA 0.088 54.981 54.840 0.089 0.000 0.807 31 L CB 1.050 43.158 42.059 0.082 0.000 1.192 31 L HN 0.202 nan 8.230 nan 0.000 0.425 32 R N 1.820 122.366 120.500 0.077 0.000 2.771 32 R HA 0.869 5.207 4.340 -0.005 0.000 0.274 32 R C -0.578 175.763 176.300 0.069 0.000 0.987 32 R CA -0.893 55.246 56.100 0.065 0.000 0.908 32 R CB 2.484 32.821 30.300 0.062 0.000 1.213 32 R HN 0.740 nan 8.270 nan 0.000 0.468 33 G N 0.237 109.074 108.800 0.062 0.000 2.623 33 G HA2 0.420 4.378 3.960 -0.005 0.000 0.290 33 G HA3 0.420 4.378 3.960 -0.005 0.000 0.290 33 G C -2.059 172.871 174.900 0.049 0.000 1.437 33 G CA -0.202 44.934 45.100 0.061 0.000 0.798 33 G HN 0.443 nan 8.290 nan 0.000 0.488 34 D N -0.158 120.267 120.400 0.042 0.000 2.886 34 D HA 0.184 4.821 4.640 -0.005 0.000 0.216 34 D C 0.980 177.293 176.300 0.021 0.000 1.256 34 D CA -0.618 53.400 54.000 0.029 0.000 0.844 34 D CB 2.399 43.212 40.800 0.020 0.000 1.669 34 D HN 0.201 nan 8.370 nan 0.000 0.513 35 L N 2.620 123.851 121.223 0.014 0.000 2.450 35 L HA -0.132 4.205 4.340 -0.005 0.000 0.224 35 L C 1.635 178.497 176.870 -0.013 0.000 1.149 35 L CA 0.855 55.694 54.840 -0.002 0.000 0.816 35 L CB -0.300 41.749 42.059 -0.017 0.000 0.932 35 L HN 0.362 nan 8.230 nan 0.000 0.449 36 N N -0.899 117.796 118.700 -0.009 0.000 2.280 36 N HA 0.060 4.797 4.740 -0.005 0.000 0.192 36 N C 0.694 176.196 175.510 -0.013 0.000 1.109 36 N CA 0.770 53.812 53.050 -0.014 0.000 0.855 36 N CB 0.540 39.021 38.487 -0.011 0.000 0.974 36 N HN 0.154 nan 8.380 nan 0.000 0.482 37 A N -1.142 121.673 122.820 -0.009 0.000 1.786 37 A HA 0.731 5.048 4.320 -0.005 0.000 0.208 37 A C 0.847 178.422 177.584 -0.015 0.000 1.787 37 A CA 0.491 52.523 52.037 -0.008 0.000 1.125 37 A CB 0.206 19.208 19.000 0.003 0.000 1.082 37 A HN 0.634 nan 8.150 nan 0.000 0.534 41 A N 1.110 124.003 122.820 0.122 0.000 2.410 41 A HA 0.831 5.149 4.320 -0.005 0.000 0.289 41 A C -0.322 177.367 177.584 0.174 0.000 1.200 41 A CA -0.434 51.683 52.037 0.134 0.000 0.751 41 A CB 1.321 20.393 19.000 0.121 0.000 1.161 41 A HN 1.305 nan 8.150 nan 0.000 0.459 42 S N 2.456 118.270 115.700 0.190 0.000 2.474 42 S HA 0.653 5.120 4.470 -0.005 0.000 0.321 42 S C -0.182 174.528 174.600 0.183 0.000 1.080 42 S CA -0.309 58.037 58.200 0.243 0.000 1.106 42 S CB 0.313 63.672 63.200 0.265 0.000 0.984 42 S HN 0.918 nan 8.310 nan 0.000 0.464 43 Q N 3.701 123.600 119.800 0.165 0.000 2.885 43 Q HA 0.806 5.143 4.340 -0.005 0.000 0.353 43 Q C 0.009 176.035 176.000 0.043 0.000 0.784 43 Q CA -0.789 55.060 55.803 0.077 0.000 0.840 43 Q CB 0.684 29.465 28.738 0.072 0.000 1.306 43 Q HN 1.142 nan 8.270 nan 0.000 0.510 44 G N -0.568 108.230 108.800 -0.003 0.000 2.422 44 G HA2 0.152 4.109 3.960 -0.005 0.000 0.607 44 G HA3 0.152 4.109 3.960 -0.005 0.000 0.607 44 G C 0.370 175.235 174.900 -0.058 0.000 1.270 44 G CA 0.161 45.258 45.100 -0.006 0.000 0.992 44 G HN 1.145 nan 8.290 nan 0.000 0.499 45 A N -0.630 122.179 122.820 -0.018 0.000 1.902 45 A HA 0.502 4.819 4.320 -0.005 0.000 0.217 45 A C 1.870 179.423 177.584 -0.052 0.000 1.181 45 A CA 2.786 54.816 52.037 -0.010 0.000 0.623 45 A CB -0.406 18.644 19.000 0.084 0.000 0.818 45 A HN 2.534 nan 8.150 nan 0.000 0.443 46 A N 0.351 123.147 122.820 -0.040 0.000 2.978 46 A HA 0.580 4.898 4.320 -0.005 0.000 0.341 46 A C -2.782 174.696 177.584 -0.176 0.000 1.105 46 A CA -1.461 50.508 52.037 -0.114 0.000 0.819 46 A CB 0.265 19.214 19.000 -0.086 0.000 1.080 46 A HN 0.261 nan 8.150 nan 0.000 0.476 47 P HA 0.109 nan 4.420 nan 0.000 0.271 47 P C -0.012 177.194 177.300 -0.157 0.000 1.218 47 P CA 0.295 63.285 63.100 -0.182 0.000 0.780 47 P CB 1.352 32.951 31.700 -0.168 0.000 0.901 48 S N 0.946 116.506 115.700 -0.233 0.000 2.448 48 S HA 0.237 4.705 4.470 -0.005 0.000 0.320 48 S C 1.521 176.101 174.600 -0.035 0.000 1.071 48 S CA -0.234 57.852 58.200 -0.190 0.000 1.113 48 S CB -0.112 62.725 63.200 -0.606 0.000 0.972 48 S HN 0.540 nan 8.310 nan 0.000 0.465 49 T N 3.455 117.931 114.554 -0.130 0.000 2.759 49 T HA -0.135 4.212 4.350 -0.005 0.000 0.269 49 T C 1.355 175.925 174.700 -0.217 0.000 1.042 49 T CA 1.329 63.297 62.100 -0.221 0.000 1.140 49 T CB -0.683 67.926 68.868 -0.431 0.000 0.864 49 T HN 0.600 nan 8.240 nan 0.000 0.455 50 F N 0.231 120.254 119.950 0.122 0.000 2.134 50 F HA 0.096 4.620 4.527 -0.006 0.000 0.299 50 F C 2.301 178.280 175.800 0.297 0.000 1.097 50 F CA 0.230 58.331 58.000 0.168 0.000 1.264 50 F CB -1.126 37.961 39.000 0.146 0.000 1.001 50 F HN 0.134 nan 8.300 nan 0.000 0.479 51 W N 1.014 122.441 121.300 0.212 0.000 2.318 51 W HA -0.083 4.576 4.660 -0.001 0.000 0.313 51 W C 2.671 179.258 176.519 0.113 0.000 1.221 51 W CA 1.385 58.816 57.345 0.143 0.000 1.266 51 W CB -1.564 27.968 29.460 0.119 0.000 1.150 51 W HN 0.068 nan 8.180 nan 0.000 0.496 52 G N -0.353 108.651 108.800 0.340 0.000 2.422 52 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.218 52 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.218 52 G C 1.384 176.372 174.900 0.148 0.000 1.146 52 G CA 1.131 46.356 45.100 0.209 0.000 0.769 52 G HN 0.344 nan 8.290 nan 0.000 0.547 53 E N 0.218 120.499 120.200 0.136 0.000 2.076 53 E HA -0.021 4.326 4.350 -0.005 0.000 0.190 53 E C 2.419 179.079 176.600 0.100 0.000 0.979 53 E CA 0.657 57.115 56.400 0.097 0.000 0.807 53 E CB -0.037 29.712 29.700 0.081 0.000 0.761 53 E HN 0.511 nan 8.360 nan 0.000 0.454 54 E N 0.713 121.004 120.200 0.151 0.000 2.106 54 E HA -0.139 4.209 4.350 -0.005 0.000 0.192 54 E C 2.217 178.879 176.600 0.104 0.000 0.984 54 E CA 0.659 57.121 56.400 0.103 0.000 0.806 54 E CB -0.004 29.807 29.700 0.185 0.000 0.750 54 E HN 0.028 nan 8.360 nan 0.000 0.458 55 V N 1.387 121.402 119.914 0.168 0.000 2.407 55 V HA -0.232 3.885 4.120 -0.005 0.000 0.248 55 V C 2.030 178.196 176.094 0.119 0.000 1.055 55 V CA 1.443 63.850 62.300 0.179 0.000 1.049 55 V CB -0.193 31.690 31.823 0.100 0.000 0.662 55 V HN 0.247 nan 8.190 nan 0.000 0.455 56 L N -0.522 120.744 121.223 0.072 0.000 2.093 56 L HA -0.177 4.161 4.340 -0.005 0.000 0.208 56 L C 2.587 179.462 176.870 0.009 0.000 1.085 56 L CA 1.770 56.634 54.840 0.041 0.000 0.755 56 L CB -0.628 41.453 42.059 0.037 0.000 0.904 56 L HN 0.374 nan 8.230 nan 0.000 0.435 57 Q N -0.477 119.300 119.800 -0.040 0.000 2.124 57 Q HA -0.211 4.126 4.340 -0.005 0.000 0.202 57 Q C 2.200 178.123 176.000 -0.127 0.000 0.977 57 Q CA 1.650 57.387 55.803 -0.109 0.000 0.850 57 Q CB -0.119 28.513 28.738 -0.177 0.000 0.901 57 Q HN 0.469 nan 8.270 nan 0.000 0.429 58 H N -0.266 118.820 119.070 0.026 0.000 2.353 58 H HA -0.080 4.473 4.556 -0.005 0.000 0.300 58 H C 2.057 177.381 175.328 -0.007 0.000 1.090 58 H CA 1.581 57.635 56.048 0.009 0.000 1.327 58 H CB -0.183 29.594 29.762 0.025 0.000 1.383 58 H HN 0.281 nan 8.280 nan 0.000 0.508 59 L N 0.190 121.474 121.223 0.102 0.000 2.046 59 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 59 L C 2.886 179.763 176.870 0.013 0.000 1.077 59 L CA 1.071 55.932 54.840 0.035 0.000 0.747 59 L CB -0.352 41.713 42.059 0.010 0.000 0.896 59 L HN 0.129 nan 8.230 nan 0.000 0.432 60 R N 0.166 120.670 120.500 0.006 0.000 2.091 60 R HA -0.185 4.153 4.340 -0.005 0.000 0.238 60 R C 1.339 177.636 176.300 -0.004 0.000 1.136 60 R CA 1.778 57.874 56.100 -0.006 0.000 0.959 60 R CB -0.079 30.212 30.300 -0.014 0.000 0.856 60 R HN 0.335 nan 8.270 nan 0.000 0.437 61 D N -1.648 118.755 120.400 0.004 0.000 2.349 61 D HA 0.085 4.722 4.640 -0.005 0.000 0.224 61 D C 0.899 177.207 176.300 0.013 0.000 1.029 61 D CA 1.068 55.073 54.000 0.008 0.000 0.879 61 D CB 0.864 41.672 40.800 0.013 0.000 0.906 61 D HN 0.573 nan 8.370 nan 0.000 0.528 62 G N 0.002 108.810 108.800 0.013 0.000 2.201 62 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.212 62 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.212 62 G C 0.487 175.398 174.900 0.018 0.000 0.994 62 G CA -0.077 45.029 45.100 0.009 0.000 0.644 62 G HN 0.264 nan 8.290 nan 0.000 0.508 63 S N 1.433 117.152 115.700 0.031 0.000 2.562 63 S HA 0.349 4.816 4.470 -0.005 0.000 0.281 63 S C 0.448 175.077 174.600 0.048 0.000 1.333 63 S CA -0.410 57.813 58.200 0.038 0.000 1.052 63 S CB 0.621 63.840 63.200 0.033 0.000 0.884 63 S HN 0.435 nan 8.310 nan 0.000 0.506 64 H N 3.664 122.719 119.070 -0.025 0.000 2.790 64 H HA 0.069 4.622 4.556 -0.005 0.000 0.358 64 H C -1.825 173.488 175.328 -0.024 0.000 1.103 64 H CA -1.415 54.617 56.048 -0.027 0.000 1.426 64 H CB 0.721 30.465 29.762 -0.031 0.000 1.424 64 H HN 0.308 nan 8.280 nan 0.000 0.599 65 P HA -0.224 nan 4.420 nan 0.000 0.217 65 P C 1.342 178.691 177.300 0.081 0.000 1.158 65 P CA 1.961 64.989 63.100 -0.121 0.000 0.887 65 P CB 0.092 31.643 31.700 -0.248 0.000 0.792 66 E N -0.596 119.809 120.200 0.341 0.000 2.085 66 E HA -0.229 4.118 4.350 -0.005 0.000 0.194 66 E C 1.429 178.080 176.600 0.085 0.000 0.994 66 E CA 1.434 57.948 56.400 0.191 0.000 0.801 66 E CB -0.335 29.451 29.700 0.144 0.000 0.743 66 E HN 0.211 nan 8.360 nan 0.000 0.453 67 D N 0.129 120.584 120.400 0.091 0.000 2.123 67 D HA -0.101 4.536 4.640 -0.005 0.000 0.200 67 D C 1.880 178.157 176.300 -0.038 0.000 0.976 67 D CA 1.133 55.137 54.000 0.006 0.000 0.831 67 D CB -0.285 40.512 40.800 -0.004 0.000 0.974 67 D HN 0.281 nan 8.370 nan 0.000 0.469 68 A N 1.126 123.933 122.820 -0.022 0.000 1.865 68 A HA -0.169 4.149 4.320 -0.005 0.000 0.217 68 A C 2.596 180.126 177.584 -0.090 0.000 1.191 68 A CA 1.535 53.541 52.037 -0.051 0.000 0.623 68 A CB -0.937 18.084 19.000 0.036 0.000 0.826 68 A HN 0.129 nan 8.150 nan 0.000 0.444 69 V N 0.912 120.785 119.914 -0.068 0.000 2.261 69 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 69 V C 2.330 178.291 176.094 -0.222 0.000 1.047 69 V CA 2.314 64.535 62.300 -0.132 0.000 1.015 69 V CB -1.147 30.652 31.823 -0.040 0.000 0.642 69 V HN 0.580 nan 8.190 nan 0.000 0.446 70 N N -0.290 118.333 118.700 -0.127 0.000 2.104 70 N HA -0.208 4.529 4.740 -0.005 0.000 0.190 70 N C 1.788 177.178 175.510 -0.200 0.000 1.024 70 N CA 1.900 54.864 53.050 -0.145 0.000 0.853 70 N CB -0.609 37.846 38.487 -0.054 0.000 1.008 70 N HN 0.732 nan 8.380 nan 0.000 0.424 71 H N 0.507 119.415 119.070 -0.271 0.000 2.326 71 H HA 0.067 4.620 4.556 -0.004 0.000 0.301 71 H C 1.857 176.991 175.328 -0.324 0.000 1.081 71 H CA 1.415 57.282 56.048 -0.302 0.000 1.334 71 H CB -0.354 29.159 29.762 -0.415 0.000 1.385 71 H HN -0.066 nan 8.280 nan 0.000 0.504 72 V N 0.409 120.030 119.914 -0.489 0.000 2.287 72 V HA -0.298 3.820 4.120 -0.005 0.000 0.248 72 V C 2.740 178.396 176.094 -0.731 0.000 1.053 72 V CA 2.438 64.413 62.300 -0.542 0.000 1.027 72 V CB -1.064 30.497 31.823 -0.436 0.000 0.646 72 V HN 0.830 nan 8.190 nan 0.000 0.447 73 T N -1.148 112.859 114.554 -0.912 0.000 2.812 73 T HA -0.156 4.191 4.350 -0.005 0.000 0.264 73 T C 2.001 176.365 174.700 -0.560 0.000 1.042 73 T CA 1.567 63.020 62.100 -1.079 0.000 1.140 73 T CB -0.623 67.282 68.868 -1.605 0.000 0.870 73 T HN 0.603 nan 8.240 nan 0.000 0.445 74 S N 1.553 116.986 115.700 -0.445 0.000 2.419 74 S HA -0.146 4.321 4.470 -0.005 0.000 0.233 74 S C 2.147 176.642 174.600 -0.174 0.000 1.016 74 S CA 0.784 58.836 58.200 -0.246 0.000 0.974 74 S CB -0.724 62.372 63.200 -0.174 0.000 0.786 74 S HN 0.636 nan 8.310 nan 0.000 0.492 75 Q N 0.735 120.394 119.800 -0.236 0.000 2.369 75 Q HA 0.081 4.418 4.340 -0.005 0.000 0.206 75 Q C -0.107 175.871 176.000 -0.036 0.000 0.963 75 Q CA 0.635 56.343 55.803 -0.158 0.000 0.894 75 Q CB -0.008 28.580 28.738 -0.249 0.000 0.965 75 Q HN 0.525 nan 8.270 nan 0.000 0.475 76 D N -0.389 120.030 120.400 0.030 0.000 2.373 76 D HA 0.036 4.673 4.640 -0.005 0.000 0.227 76 D C 0.714 177.090 176.300 0.126 0.000 1.091 76 D CA -0.142 53.953 54.000 0.159 0.000 0.840 76 D CB 1.331 42.410 40.800 0.465 0.000 1.060 76 D HN 0.026 nan 8.370 nan 0.000 0.502 77 S N 1.848 117.598 115.700 0.084 0.000 2.442 77 S HA -0.054 4.413 4.470 -0.005 0.000 0.236 77 S C 1.640 176.311 174.600 0.118 0.000 1.007 77 S CA 0.732 58.980 58.200 0.080 0.000 0.965 77 S CB 0.009 63.238 63.200 0.049 0.000 0.773 77 S HN 0.441 nan 8.310 nan 0.000 0.504 78 G N 1.864 110.739 108.800 0.126 0.000 3.284 78 G HA2 0.150 4.107 3.960 -0.005 0.000 0.236 78 G HA3 0.150 4.107 3.960 -0.005 0.000 0.236 78 G C 1.278 176.330 174.900 0.253 0.000 1.158 78 G CA -0.090 45.104 45.100 0.156 0.000 0.774 78 G HN 0.667 nan 8.290 nan 0.000 0.545 79 R N 0.144 120.828 120.500 0.307 0.000 2.154 79 R HA -0.079 4.258 4.340 -0.005 0.000 0.248 79 R C 2.325 178.949 176.300 0.540 0.000 1.155 79 R CA 1.617 58.008 56.100 0.485 0.000 0.979 79 R CB -0.621 29.854 30.300 0.291 0.000 0.869 79 R HN 0.126 nan 8.270 nan 0.000 0.452 80 A N 0.602 123.650 122.820 0.381 0.000 2.076 80 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 80 A C 1.081 178.666 177.584 0.001 0.000 1.160 80 A CA 0.921 53.075 52.037 0.194 0.000 0.653 80 A CB -0.577 18.448 19.000 0.042 0.000 0.801 80 A HN 0.564 nan 8.150 nan 0.000 0.455 81 Y N -0.053 120.314 120.300 0.112 0.000 2.493 81 Y HA 0.206 4.753 4.550 -0.004 0.000 0.275 81 Y C 0.985 176.883 175.900 -0.002 0.000 1.183 81 Y CA 0.001 58.118 58.100 0.028 0.000 1.258 81 Y CB 0.114 38.560 38.460 -0.022 0.000 1.108 81 Y HN 0.410 nan 8.280 nan 0.000 0.521 82 R N -0.693 119.917 120.500 0.183 0.000 2.810 82 R HA 0.593 4.930 4.340 -0.005 0.000 0.266 82 R C -1.509 175.038 176.300 0.412 0.000 1.061 82 R CA -1.200 54.971 56.100 0.119 0.000 0.943 82 R CB 1.701 31.813 30.300 -0.313 0.000 1.237 82 R HN -0.016 nan 8.270 nan 0.000 0.459 83 Q N 0.927 120.991 119.800 0.440 0.000 2.309 83 Q HA 0.558 4.895 4.340 -0.005 0.000 0.273 83 Q C -2.121 174.187 176.000 0.513 0.000 1.040 83 Q CA -0.971 55.106 55.803 0.457 0.000 0.834 83 Q CB 2.454 31.313 28.738 0.203 0.000 1.345 83 Q HN 0.518 nan 8.270 nan 0.000 0.414 84 L N 2.459 123.964 121.223 0.469 0.000 2.455 84 L HA 0.950 5.287 4.340 -0.005 0.000 0.264 84 L C -1.971 175.023 176.870 0.206 0.000 0.968 84 L CA -0.163 54.884 54.840 0.345 0.000 0.827 84 L CB 2.251 44.472 42.059 0.271 0.000 1.317 84 L HN 0.725 nan 8.230 nan 0.000 0.407 85 A N 3.396 126.311 122.820 0.159 0.000 2.386 85 A HA 1.045 5.362 4.320 -0.005 0.000 0.311 85 A C -1.025 176.607 177.584 0.081 0.000 1.068 85 A CA 0.157 52.257 52.037 0.106 0.000 0.743 85 A CB 1.629 20.688 19.000 0.098 0.000 1.258 85 A HN 1.321 nan 8.150 nan 0.000 0.429 89 L N -0.392 120.741 121.223 -0.150 0.000 2.551 89 L HA 0.152 4.489 4.340 -0.005 0.000 0.228 89 L C 1.471 178.108 176.870 -0.390 0.000 1.153 89 L CA 0.580 55.318 54.840 -0.170 0.000 0.851 89 L CB -0.442 41.556 42.059 -0.101 0.000 0.959 89 L HN 0.296 nan 8.230 nan 0.000 0.451 90 L N -1.218 119.762 121.223 -0.404 0.000 2.616 90 L HA 0.322 4.659 4.340 -0.005 0.000 0.229 90 L C 1.495 178.041 176.870 -0.541 0.000 1.110 90 L CA 0.512 55.058 54.840 -0.490 0.000 0.884 90 L CB 0.136 42.054 42.059 -0.236 0.000 1.115 90 L HN 0.334 nan 8.230 nan 0.000 0.481 91 G N -0.130 108.406 108.800 -0.440 0.000 2.176 91 G HA2 -0.237 3.721 3.960 -0.005 0.000 0.232 91 G HA3 -0.237 3.721 3.960 -0.005 0.000 0.232 91 G C 0.107 174.884 174.900 -0.204 0.000 0.986 91 G CA -0.370 44.579 45.100 -0.251 0.000 0.643 91 G HN 0.319 nan 8.290 nan 0.000 0.522 92 N N 1.164 119.741 118.700 -0.205 0.000 2.479 92 N HA 0.588 5.325 4.740 -0.005 0.000 0.257 92 N C 0.291 175.680 175.510 -0.202 0.000 1.232 92 N CA 1.115 54.052 53.050 -0.187 0.000 0.920 92 N CB 1.456 39.800 38.487 -0.238 0.000 1.105 92 N HN 1.161 nan 8.380 nan 0.000 0.444 93 A N -0.101 122.635 122.820 -0.140 0.000 2.594 93 A HA 0.857 5.174 4.320 -0.005 0.000 0.295 93 A C -1.426 176.143 177.584 -0.025 0.000 1.071 93 A CA -0.529 51.449 52.037 -0.100 0.000 0.685 93 A CB 1.531 20.465 19.000 -0.111 0.000 1.285 93 A HN 0.744 nan 8.150 nan 0.000 0.405 94 A N -0.344 122.474 122.820 -0.002 0.000 2.606 94 A HA 1.035 5.352 4.320 -0.005 0.000 0.293 94 A C -0.533 177.082 177.584 0.051 0.000 1.082 94 A CA 0.001 52.062 52.037 0.041 0.000 0.685 94 A CB 1.238 20.278 19.000 0.066 0.000 1.284 94 A HN 2.659 nan 8.150 nan 0.000 0.408 95 A N -0.006 122.856 122.820 0.071 0.000 2.539 95 A HA 0.834 5.151 4.320 -0.005 0.000 0.296 95 A C -1.514 176.158 177.584 0.146 0.000 1.073 95 A CA -0.405 51.691 52.037 0.099 0.000 0.700 95 A CB 1.131 20.177 19.000 0.077 0.000 1.296 95 A HN 1.900 nan 8.150 nan 0.000 0.405 96 F N 0.999 120.958 119.950 0.013 0.000 2.529 96 F HA 0.709 5.232 4.527 -0.006 0.000 0.320 96 F C -0.459 175.384 175.800 0.072 0.000 1.118 96 F CA -0.038 57.971 58.000 0.014 0.000 0.915 96 F CB 2.360 41.330 39.000 -0.051 0.000 1.161 96 F HN 0.420 nan 8.300 nan 0.000 0.445 97 T N 5.018 119.113 114.554 -0.764 0.000 2.864 97 T HA 0.492 4.839 4.350 -0.005 0.000 0.299 97 T C 0.163 174.396 174.700 -0.778 0.000 1.011 97 T CA -0.580 61.214 62.100 -0.510 0.000 0.975 97 T CB 1.081 69.810 68.868 -0.231 0.000 0.962 97 T HN 0.935 nan 8.240 nan 0.000 0.448 98 G N 1.235 109.773 108.800 -0.437 0.000 2.544 98 G HA2 0.314 4.271 3.960 -0.005 0.000 0.242 98 G HA3 0.314 4.271 3.960 -0.005 0.000 0.242 98 G C 1.148 175.950 174.900 -0.163 0.000 1.247 98 G CA -0.304 44.695 45.100 -0.168 0.000 0.840 98 G HN 0.751 nan 8.290 nan 0.000 0.578 99 S N 0.085 115.709 115.700 -0.126 0.000 2.481 99 S HA -0.019 4.449 4.470 -0.005 0.000 0.231 99 S C 1.264 175.760 174.600 -0.172 0.000 0.996 99 S CA 0.878 58.999 58.200 -0.131 0.000 0.942 99 S CB 0.160 63.309 63.200 -0.085 0.000 0.768 99 S HN 0.552 nan 8.310 nan 0.000 0.520 100 E N 1.593 121.626 120.200 -0.278 0.000 2.474 100 E HA 0.228 4.575 4.350 -0.005 0.000 0.195 100 E C -0.227 176.189 176.600 -0.307 0.000 1.039 100 E CA -0.156 55.984 56.400 -0.434 0.000 0.881 100 E CB -0.149 28.914 29.700 -1.061 0.000 0.970 100 E HN 0.585 nan 8.360 nan 0.000 0.486 101 N N 2.021 120.613 118.700 -0.180 0.000 2.415 101 N HA -0.001 4.736 4.740 -0.005 0.000 0.248 101 N C 0.285 175.750 175.510 -0.074 0.000 1.271 101 N CA 0.276 53.272 53.050 -0.090 0.000 0.913 101 N CB 0.624 39.080 38.487 -0.051 0.000 1.129 101 N HN 0.091 nan 8.380 nan 0.000 0.444 102 Q N 0.790 120.563 119.800 -0.045 0.000 2.337 102 Q HA 0.096 4.433 4.340 -0.005 0.000 0.270 102 Q C -0.528 175.457 176.000 -0.026 0.000 1.002 102 Q CA -0.046 55.738 55.803 -0.032 0.000 0.888 102 Q CB 0.629 29.355 28.738 -0.019 0.000 1.222 102 Q HN 0.365 nan 8.270 nan 0.000 0.400 103 D N 1.636 122.022 120.400 -0.024 0.000 2.357 103 D HA 0.156 4.794 4.640 -0.005 0.000 0.242 103 D C 0.085 176.383 176.300 -0.004 0.000 1.153 103 D CA 0.041 54.031 54.000 -0.017 0.000 0.918 103 D CB 0.818 41.607 40.800 -0.018 0.000 1.181 103 D HN 0.355 nan 8.370 nan 0.000 0.435 104 I N 0.981 121.553 120.570 0.004 0.000 2.581 104 I HA 0.149 4.316 4.170 -0.005 0.000 0.288 104 I C 0.667 176.787 176.117 0.005 0.000 1.047 104 I CA -0.124 61.177 61.300 0.001 0.000 1.374 104 I CB 0.590 38.593 38.000 0.004 0.000 1.423 104 I HN 0.208 nan 8.210 nan 0.000 0.549 105 K N 3.639 124.035 120.400 -0.006 0.000 2.502 105 K HA 0.810 5.127 4.320 -0.005 0.000 0.257 105 K C -0.378 176.213 176.600 -0.014 0.000 0.938 105 K CA -0.879 55.404 56.287 -0.007 0.000 0.819 105 K CB 2.662 35.145 32.500 -0.027 0.000 1.333 105 K HN 0.696 nan 8.250 nan 0.000 0.434 106 G N 0.798 109.594 108.800 -0.007 0.000 3.686 106 G HA2 0.187 4.144 3.960 -0.005 0.000 0.132 106 G HA3 0.187 4.144 3.960 -0.005 0.000 0.132 106 G C -0.826 174.084 174.900 0.016 0.000 1.319 106 G CA 0.279 45.373 45.100 -0.010 0.000 1.060 106 G HN 0.945 nan 8.290 nan 0.000 0.487 107 S N -0.939 114.769 115.700 0.014 0.000 2.579 107 S HA 0.762 5.230 4.470 -0.005 0.000 0.272 107 S C -1.649 172.975 174.600 0.040 0.000 1.141 107 S CA -0.612 57.610 58.200 0.036 0.000 0.843 107 S CB 2.341 65.566 63.200 0.041 0.000 1.122 107 S HN 0.960 nan 8.310 nan 0.000 0.468 108 V N 2.067 122.018 119.914 0.062 0.000 2.623 108 V HA 0.669 4.787 4.120 -0.005 0.000 0.304 108 V C 0.136 176.308 176.094 0.130 0.000 1.054 108 V CA -0.309 62.038 62.300 0.078 0.000 0.882 108 V CB 1.776 33.638 31.823 0.065 0.000 1.002 108 V HN 1.198 nan 8.190 nan 0.000 0.424 109 T N 2.224 116.846 114.554 0.114 0.000 2.928 109 T HA 0.867 5.215 4.350 -0.005 0.000 0.284 109 T C -0.590 174.230 174.700 0.201 0.000 1.008 109 T CA -0.408 61.756 62.100 0.105 0.000 1.057 109 T CB 1.574 70.452 68.868 0.018 0.000 1.018 109 T HN 0.672 nan 8.240 nan 0.000 0.493 110 F N -0.665 119.282 119.950 -0.006 0.000 2.706 110 F HA 0.813 5.337 4.527 -0.005 0.000 0.328 110 F C 1.272 177.085 175.800 0.021 0.000 1.123 110 F CA -1.375 56.632 58.000 0.011 0.000 0.978 110 F CB 0.670 39.677 39.000 0.013 0.000 1.404 110 F HN 0.619 nan 8.300 nan 0.000 0.497 111 A N -0.010 122.847 122.820 0.063 0.000 2.125 111 A HA 0.074 4.391 4.320 -0.005 0.000 0.219 111 A C 1.202 178.692 177.584 -0.157 0.000 1.156 111 A CA 1.658 53.682 52.037 -0.022 0.000 0.671 111 A CB -1.094 17.969 19.000 0.105 0.000 0.794 111 A HN 0.615 nan 8.150 nan 0.000 0.459 112 S N -1.563 113.880 115.700 -0.428 0.000 2.855 112 S HA 0.536 5.004 4.470 -0.005 0.000 0.249 112 S C 0.401 174.569 174.600 -0.719 0.000 1.033 112 S CA 0.140 58.149 58.200 -0.318 0.000 1.038 112 S CB 0.540 63.818 63.200 0.130 0.000 0.960 112 S HN 1.109 nan 8.310 nan 0.000 0.548 113 G N 1.077 109.083 108.800 -1.322 0.000 2.360 113 G HA2 0.492 4.449 3.960 -0.005 0.000 0.276 113 G HA3 0.492 4.449 3.960 -0.005 0.000 0.276 113 G C -2.271 172.211 174.900 -0.697 0.000 1.256 113 G CA -0.598 43.951 45.100 -0.919 0.000 0.890 113 G HN 0.270 nan 8.290 nan 0.000 0.486 114 I N -0.280 120.204 120.570 -0.145 0.000 2.775 114 I HA 0.695 4.863 4.170 -0.005 0.000 0.295 114 I C -0.685 175.531 176.117 0.166 0.000 1.287 114 I CA -0.955 60.382 61.300 0.062 0.000 1.029 114 I CB 1.948 39.949 38.000 0.002 0.000 1.282 114 I HN 1.231 nan 8.210 nan 0.000 0.426 115 A N 4.570 127.494 122.820 0.174 0.000 2.337 115 A HA 0.922 5.240 4.320 -0.005 0.000 0.329 115 A C -0.778 176.865 177.584 0.100 0.000 1.146 115 A CA -0.146 51.964 52.037 0.121 0.000 0.800 115 A CB 1.448 20.495 19.000 0.079 0.000 1.220 115 A HN 0.814 nan 8.150 nan 0.000 0.472 116 S N 0.242 116.007 115.700 0.108 0.000 2.579 116 S HA 0.939 5.406 4.470 -0.005 0.000 0.272 116 S C -0.356 174.319 174.600 0.125 0.000 1.141 116 S CA -0.141 58.119 58.200 0.100 0.000 0.843 116 S CB 1.505 64.763 63.200 0.096 0.000 1.122 116 S HN 2.293 nan 8.310 nan 0.000 0.468 117 G N 0.568 109.430 108.800 0.105 0.000 2.523 117 G HA2 0.657 4.614 3.960 -0.005 0.000 0.291 117 G HA3 0.657 4.614 3.960 -0.005 0.000 0.291 117 G C -1.783 173.161 174.900 0.074 0.000 1.450 117 G CA -0.492 44.681 45.100 0.122 0.000 0.790 117 G HN 1.302 nan 8.290 nan 0.000 0.496 121 G N -0.681 108.149 108.800 0.050 0.000 2.511 121 G HA2 0.026 3.983 3.960 -0.005 0.000 0.217 121 G HA3 0.026 3.983 3.960 -0.005 0.000 0.217 121 G C 0.017 174.927 174.900 0.016 0.000 1.133 121 G CA 0.693 45.811 45.100 0.030 0.000 0.792 121 G HN 0.578 nan 8.290 nan 0.000 0.539 122 D N -1.915 118.492 120.400 0.012 0.000 2.609 122 D HA 0.137 4.774 4.640 -0.005 0.000 0.239 122 D C 0.017 176.314 176.300 -0.004 0.000 1.229 122 D CA -0.669 53.331 54.000 0.000 0.000 0.808 122 D CB 0.864 41.660 40.800 -0.007 0.000 1.448 122 D HN -0.173 nan 8.370 nan 0.000 0.433 123 N N -0.256 118.440 118.700 -0.007 0.000 2.521 123 N HA -0.075 4.662 4.740 -0.005 0.000 0.188 123 N C 1.284 176.784 175.510 -0.017 0.000 1.146 123 N CA 0.458 53.502 53.050 -0.009 0.000 0.893 123 N CB 0.341 38.823 38.487 -0.008 0.000 0.975 123 N HN 0.327 nan 8.380 nan 0.000 0.451 124 S N -0.880 114.806 115.700 -0.023 0.000 2.524 124 S HA 0.076 4.543 4.470 -0.005 0.000 0.216 124 S C 1.989 176.555 174.600 -0.057 0.000 0.987 124 S CA -0.141 58.038 58.200 -0.035 0.000 0.909 124 S CB -0.159 63.021 63.200 -0.034 0.000 0.781 124 S HN -0.075 nan 8.310 nan 0.000 0.521 125 V N 2.553 122.430 119.914 -0.062 0.000 2.255 125 V HA -0.152 3.965 4.120 -0.005 0.000 0.247 125 V C 2.539 178.549 176.094 -0.140 0.000 1.051 125 V CA 1.975 64.206 62.300 -0.115 0.000 1.018 125 V CB -0.858 30.907 31.823 -0.096 0.000 0.641 125 V HN 0.477 nan 8.190 nan 0.000 0.445 126 L N 0.281 121.456 121.223 -0.081 0.000 2.056 126 L HA -0.054 4.283 4.340 -0.005 0.000 0.207 126 L C 2.687 179.515 176.870 -0.069 0.000 1.078 126 L CA 1.667 56.469 54.840 -0.064 0.000 0.749 126 L CB -1.211 40.842 42.059 -0.010 0.000 0.901 126 L HN 0.481 nan 8.230 nan 0.000 0.433 127 G N -0.016 108.751 108.800 -0.054 0.000 2.440 127 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.218 127 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.218 127 G C 0.990 175.843 174.900 -0.079 0.000 1.154 127 G CA 0.625 45.694 45.100 -0.052 0.000 0.767 127 G HN 0.449 nan 8.290 nan 0.000 0.552 131 E N 2.099 122.206 120.200 -0.154 0.000 2.085 131 E HA 0.049 4.396 4.350 -0.005 0.000 0.194 131 E C 2.491 179.038 176.600 -0.088 0.000 0.994 131 E CA 1.413 57.755 56.400 -0.098 0.000 0.801 131 E CB -0.277 29.382 29.700 -0.069 0.000 0.743 131 E HN 0.696 nan 8.360 nan 0.000 0.453 132 A N 0.788 123.552 122.820 -0.093 0.000 1.933 132 A HA -0.183 4.134 4.320 -0.005 0.000 0.218 132 A C 1.961 179.493 177.584 -0.085 0.000 1.175 132 A CA 1.026 53.011 52.037 -0.086 0.000 0.628 132 A CB -0.679 18.267 19.000 -0.089 0.000 0.814 132 A HN 0.330 nan 8.150 nan 0.000 0.444 133 F N 0.441 120.250 119.950 -0.235 0.000 2.113 133 F HA -0.147 4.377 4.527 -0.005 0.000 0.297 133 F C 2.274 177.968 175.800 -0.176 0.000 1.103 133 F CA 2.013 59.872 58.000 -0.235 0.000 1.248 133 F CB -0.157 38.616 39.000 -0.378 0.000 0.999 133 F HN 0.034 nan 8.300 nan 0.000 0.475 134 V N 0.331 120.270 119.914 0.042 0.000 2.343 134 V HA -0.296 3.821 4.120 -0.005 0.000 0.247 134 V C 2.556 178.642 176.094 -0.014 0.000 1.051 134 V CA 1.909 64.251 62.300 0.070 0.000 1.036 134 V CB -1.355 30.494 31.823 0.043 0.000 0.654 134 V HN 0.475 nan 8.190 nan 0.000 0.451 135 A N -1.001 121.788 122.820 -0.051 0.000 2.123 135 A HA 0.041 4.358 4.320 -0.005 0.000 0.214 135 A C 1.585 179.120 177.584 -0.082 0.000 1.152 135 A CA 0.783 52.789 52.037 -0.053 0.000 0.728 135 A CB -0.233 18.740 19.000 -0.046 0.000 0.814 135 A HN 0.431 nan 8.150 nan 0.000 0.464 136 S N 1.041 116.660 115.700 -0.135 0.000 2.560 136 S HA 0.144 4.611 4.470 -0.005 0.000 0.284 136 S C 0.688 175.209 174.600 -0.131 0.000 1.327 136 S CA 0.174 58.283 58.200 -0.152 0.000 1.055 136 S CB 0.354 63.415 63.200 -0.231 0.000 0.868 136 S HN 0.527 nan 8.310 nan 0.000 0.506 137 D N 4.185 124.527 120.400 -0.096 0.000 2.336 137 D HA 0.126 4.763 4.640 -0.005 0.000 0.228 137 D C 0.407 176.665 176.300 -0.070 0.000 1.120 137 D CA 0.019 53.977 54.000 -0.070 0.000 0.839 137 D CB -0.281 40.491 40.800 -0.047 0.000 0.932 137 D HN 0.379 nan 8.370 nan 0.000 0.509 138 L N 0.298 121.460 121.223 -0.101 0.000 2.397 138 L HA 0.371 4.708 4.340 -0.005 0.000 0.266 138 L C 1.097 177.924 176.870 -0.072 0.000 1.040 138 L CA -1.132 53.659 54.840 -0.082 0.000 0.800 138 L CB 1.029 43.028 42.059 -0.100 0.000 1.324 138 L HN -0.092 nan 8.230 nan 0.000 0.469 139 T N -2.961 111.575 114.554 -0.029 0.000 2.855 139 T HA -0.018 4.330 4.350 -0.005 0.000 0.314 139 T C 0.917 175.628 174.700 0.019 0.000 1.077 139 T CA -0.128 61.986 62.100 0.023 0.000 1.095 139 T CB 0.386 69.296 68.868 0.071 0.000 0.987 139 T HN 0.434 nan 8.240 nan 0.000 0.546 140 F N 1.894 121.808 119.950 -0.060 0.000 2.063 140 F HA -0.121 4.403 4.527 -0.004 0.000 0.298 140 F C 2.180 177.964 175.800 -0.026 0.000 1.109 140 F CA 2.144 60.124 58.000 -0.033 0.000 1.212 140 F CB -0.735 38.291 39.000 0.044 0.000 0.973 140 F HN 0.750 nan 8.300 nan 0.000 0.480 141 E N -0.099 120.043 120.200 -0.097 0.000 2.077 141 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 141 E C 2.235 178.576 176.600 -0.432 0.000 0.989 141 E CA 1.266 57.473 56.400 -0.321 0.000 0.800 141 E CB -0.233 29.315 29.700 -0.253 0.000 0.746 141 E HN 0.273 nan 8.360 nan 0.000 0.452 142 R N 0.360 120.666 120.500 -0.323 0.000 2.189 142 R HA 0.058 4.395 4.340 -0.005 0.000 0.218 142 R C 2.090 178.244 176.300 -0.243 0.000 1.074 142 R CA 0.679 56.612 56.100 -0.278 0.000 0.991 142 R CB -0.143 30.066 30.300 -0.151 0.000 0.883 142 R HN 0.186 nan 8.270 nan 0.000 0.457 143 R N 0.373 120.696 120.500 -0.295 0.000 2.090 143 R HA 0.020 4.357 4.340 -0.005 0.000 0.228 143 R C 2.399 178.593 176.300 -0.178 0.000 1.110 143 R CA 0.837 56.704 56.100 -0.389 0.000 0.973 143 R CB -0.326 29.462 30.300 -0.854 0.000 0.869 143 R HN 0.125 nan 8.270 nan 0.000 0.440 144 L N 0.626 121.765 121.223 -0.139 0.000 2.046 144 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 144 L C 2.342 179.174 176.870 -0.064 0.000 1.077 144 L CA 1.312 56.131 54.840 -0.033 0.000 0.747 144 L CB -0.457 41.495 42.059 -0.178 0.000 0.896 144 L HN 0.200 nan 8.230 nan 0.000 0.432 145 L N -0.493 120.642 121.223 -0.146 0.000 2.046 145 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 145 L C 2.899 179.722 176.870 -0.079 0.000 1.077 145 L CA 1.164 55.934 54.840 -0.116 0.000 0.747 145 L CB -0.764 41.191 42.059 -0.173 0.000 0.896 145 L HN 0.244 nan 8.230 nan 0.000 0.432 146 A N 0.078 122.838 122.820 -0.100 0.000 1.940 146 A HA -0.225 4.092 4.320 -0.005 0.000 0.219 146 A C 2.523 180.066 177.584 -0.069 0.000 1.176 146 A CA 1.885 53.869 52.037 -0.088 0.000 0.631 146 A CB -0.692 18.237 19.000 -0.118 0.000 0.814 146 A HN 0.431 nan 8.150 nan 0.000 0.446 147 A N -0.269 122.529 122.820 -0.037 0.000 1.902 147 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 147 A C 2.175 179.713 177.584 -0.077 0.000 1.181 147 A CA 1.450 53.465 52.037 -0.036 0.000 0.623 147 A CB -0.581 18.441 19.000 0.037 0.000 0.818 147 A HN 0.477 nan 8.150 nan 0.000 0.443 148 L N -0.644 120.572 121.223 -0.012 0.000 2.017 148 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 148 L C 2.521 179.387 176.870 -0.007 0.000 1.073 148 L CA 1.407 56.284 54.840 0.062 0.000 0.745 148 L CB -0.604 41.538 42.059 0.138 0.000 0.894 148 L HN 0.374 nan 8.230 nan 0.000 0.432 149 I N 0.016 120.571 120.570 -0.025 0.000 2.163 149 I HA -0.309 3.858 4.170 -0.005 0.000 0.243 149 I C 2.796 178.865 176.117 -0.079 0.000 1.085 149 I CA 1.340 62.618 61.300 -0.036 0.000 1.347 149 I CB -0.456 37.520 38.000 -0.041 0.000 1.044 149 I HN 0.210 nan 8.210 nan 0.000 0.408 150 A N 0.535 123.288 122.820 -0.113 0.000 1.930 150 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 150 A C 2.531 179.987 177.584 -0.213 0.000 1.175 150 A CA 1.704 53.660 52.037 -0.136 0.000 0.627 150 A CB -0.783 18.141 19.000 -0.126 0.000 0.815 150 A HN 0.430 nan 8.150 nan 0.000 0.443 151 A N -0.294 122.307 122.820 -0.366 0.000 1.877 151 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 151 A C 2.039 179.326 177.584 -0.495 0.000 1.186 151 A CA 1.777 53.407 52.037 -0.678 0.000 0.620 151 A CB -0.568 17.495 19.000 -1.561 0.000 0.822 151 A HN 0.658 nan 8.150 nan 0.000 0.443 152 E N -0.563 119.490 120.200 -0.245 0.000 2.085 152 E HA -0.150 4.198 4.350 -0.005 0.000 0.194 152 E C 1.963 178.561 176.600 -0.003 0.000 0.994 152 E CA 1.121 57.551 56.400 0.050 0.000 0.801 152 E CB -0.400 29.377 29.700 0.128 0.000 0.743 152 E HN 0.522 nan 8.360 nan 0.000 0.453 153 G N 0.588 109.359 108.800 -0.049 0.000 2.534 153 G HA2 0.034 3.991 3.960 -0.005 0.000 0.217 153 G HA3 0.034 3.991 3.960 -0.005 0.000 0.217 153 G C 0.654 175.527 174.900 -0.045 0.000 1.128 153 G CA 0.474 45.551 45.100 -0.038 0.000 0.784 153 G HN 0.420 nan 8.290 nan 0.000 0.542 161 L N 0.165 121.392 121.223 0.008 0.000 2.334 161 L HA 0.588 4.925 4.340 -0.005 0.000 0.273 161 L C 0.628 177.488 176.870 -0.016 0.000 1.013 161 L CA -0.864 53.961 54.840 -0.025 0.000 0.816 161 L CB 2.107 44.145 42.059 -0.035 0.000 1.278 161 L HN 0.486 nan 8.230 nan 0.000 0.431 162 L N 0.469 121.685 121.223 -0.012 0.000 2.840 162 L HA 0.236 4.573 4.340 -0.005 0.000 0.249 162 L C 0.329 177.204 176.870 0.008 0.000 1.119 162 L CA 0.157 54.994 54.840 -0.005 0.000 0.930 162 L CB 0.858 42.987 42.059 0.117 0.000 1.295 162 L HN 0.721 nan 8.230 nan 0.000 0.534 163 S N -0.385 115.324 115.700 0.015 0.000 2.588 163 S HA 0.889 5.356 4.470 -0.005 0.000 0.275 163 S C -0.782 173.817 174.600 -0.001 0.000 1.130 163 S CA -0.370 57.851 58.200 0.034 0.000 0.855 163 S CB 3.050 66.304 63.200 0.090 0.000 1.116 163 S HN 0.062 nan 8.310 nan 0.000 0.472 164 A N 0.355 123.183 122.820 0.014 0.000 2.606 164 A HA 1.044 5.361 4.320 -0.005 0.000 0.293 164 A C -0.539 177.063 177.584 0.031 0.000 1.082 164 A CA -0.427 51.615 52.037 0.009 0.000 0.685 164 A CB 1.008 20.010 19.000 0.003 0.000 1.284 164 A HN 2.269 nan 8.150 nan 0.000 0.408 168 V N 5.779 125.794 119.914 0.168 0.000 2.638 168 V HA 0.648 4.766 4.120 -0.005 0.000 0.306 168 V C -0.515 175.704 176.094 0.208 0.000 1.052 168 V CA -0.510 61.928 62.300 0.231 0.000 0.885 168 V CB 1.988 33.979 31.823 0.280 0.000 0.999 168 V HN 0.674 nan 8.190 nan 0.000 0.424 169 L N 4.465 125.816 121.223 0.213 0.000 2.362 169 L HA 0.750 5.087 4.340 -0.005 0.000 0.271 169 L C -0.779 176.215 176.870 0.205 0.000 1.002 169 L CA -0.593 54.349 54.840 0.170 0.000 0.818 169 L CB 2.141 44.271 42.059 0.119 0.000 1.298 169 L HN 0.701 nan 8.230 nan 0.000 0.420 170 H N 3.222 122.328 119.070 0.060 0.000 3.085 170 H HA 0.211 4.764 4.556 -0.005 0.000 0.356 170 H C -2.514 172.826 175.328 0.020 0.000 1.178 170 H CA -1.178 54.890 56.048 0.033 0.000 1.214 170 H CB 3.455 33.234 29.762 0.029 0.000 1.881 170 H HN 0.270 nan 8.280 nan 0.000 0.538 171 P HA -0.075 nan 4.420 nan 0.000 0.222 171 P C 0.301 177.625 177.300 0.039 0.000 1.147 171 P CA 1.035 64.060 63.100 -0.124 0.000 0.790 171 P CB 0.501 32.077 31.700 -0.205 0.000 0.780 172 D N -0.684 119.878 120.400 0.271 0.000 2.340 172 D HA 0.106 4.743 4.640 -0.005 0.000 0.217 172 D C 0.685 177.065 176.300 0.134 0.000 1.081 172 D CA 0.289 54.412 54.000 0.205 0.000 0.842 172 D CB 0.408 41.345 40.800 0.229 0.000 0.934 172 D HN 0.295 nan 8.370 nan 0.000 0.511 173 R N 0.760 121.353 120.500 0.155 0.000 2.744 173 R HA 0.447 4.785 4.340 -0.005 0.000 0.279 173 R C -2.665 173.664 176.300 0.048 0.000 0.977 173 R CA -1.682 54.460 56.100 0.069 0.000 0.906 173 R CB 2.081 32.429 30.300 0.081 0.000 1.197 173 R HN -0.129 nan 8.270 nan 0.000 0.463 174 P HA 0.206 nan 4.420 nan 0.000 0.274 174 P C -2.525 174.809 177.300 0.056 0.000 1.246 174 P CA -1.627 61.474 63.100 0.002 0.000 0.795 174 P CB -0.207 31.456 31.700 -0.062 0.000 1.006 175 P HA 0.059 nan 4.420 nan 0.000 0.266 175 P C -0.614 176.759 177.300 0.121 0.000 1.195 175 P CA 0.248 63.406 63.100 0.097 0.000 0.768 175 P CB 0.214 31.965 31.700 0.084 0.000 0.838 176 V N 3.213 123.214 119.914 0.145 0.000 2.311 176 V HA 0.314 4.431 4.120 -0.005 0.000 0.275 176 V C 0.400 176.586 176.094 0.153 0.000 1.022 176 V CA -0.021 62.382 62.300 0.171 0.000 0.830 176 V CB 0.960 32.907 31.823 0.207 0.000 1.012 176 V HN 0.577 nan 8.190 nan 0.000 0.452 177 T N 7.427 122.065 114.554 0.140 0.000 2.833 177 T HA 0.673 5.020 4.350 -0.005 0.000 0.297 177 T C -0.959 173.804 174.700 0.106 0.000 1.015 177 T CA -0.312 61.855 62.100 0.112 0.000 0.963 177 T CB 0.183 69.105 68.868 0.091 0.000 0.955 177 T HN 0.411 nan 8.240 nan 0.000 0.449 178 L N 5.306 126.589 121.223 0.099 0.000 2.376 178 L HA 0.669 5.006 4.340 -0.005 0.000 0.275 178 L C 0.123 177.033 176.870 0.066 0.000 0.987 178 L CA -0.887 54.005 54.840 0.086 0.000 0.828 178 L CB 2.012 44.141 42.059 0.116 0.000 1.249 178 L HN 0.466 nan 8.230 nan 0.000 0.409 179 R N 3.955 124.486 120.500 0.052 0.000 2.532 179 R HA 0.595 4.933 4.340 -0.005 0.000 0.297 179 R C -1.171 175.156 176.300 0.045 0.000 0.984 179 R CA -0.821 55.307 56.100 0.047 0.000 0.884 179 R CB 2.647 32.972 30.300 0.042 0.000 1.182 179 R HN 0.398 nan 8.270 nan 0.000 0.442 180 I N 3.393 123.991 120.570 0.047 0.000 2.337 180 I HA 0.127 4.294 4.170 -0.005 0.000 0.285 180 I C 0.182 176.345 176.117 0.077 0.000 1.041 180 I CA -0.304 61.029 61.300 0.055 0.000 1.199 180 I CB 1.150 39.170 38.000 0.034 0.000 1.370 180 I HN 0.581 nan 8.210 nan 0.000 0.470 181 D N 4.164 124.623 120.400 0.098 0.000 2.323 181 D HA -0.060 4.577 4.640 -0.005 0.000 0.209 181 D C -0.169 176.259 176.300 0.214 0.000 0.973 181 D CA 1.318 55.394 54.000 0.125 0.000 0.874 181 D CB 0.315 41.173 40.800 0.096 0.000 0.930 181 D HN 0.480 nan 8.370 nan 0.000 0.521 182 Y N 0.061 120.396 120.300 0.059 0.000 2.390 182 Y HA 0.312 4.862 4.550 -0.001 0.000 0.324 182 Y C -1.768 174.189 175.900 0.096 0.000 1.151 182 Y CA -0.905 57.231 58.100 0.060 0.000 1.053 182 Y CB 0.982 39.459 38.460 0.029 0.000 1.277 182 Y HN -0.137 nan 8.280 nan 0.000 0.432 183 H N 7.814 126.466 119.070 -0.696 0.000 2.865 183 H HA 0.366 4.920 4.556 -0.004 0.000 0.362 183 H C -2.502 172.323 175.328 -0.837 0.000 1.114 183 H CA -2.168 53.477 56.048 -0.672 0.000 1.208 183 H CB 3.436 33.034 29.762 -0.274 0.000 1.727 183 H HN 0.465 nan 8.280 nan 0.000 0.534 184 P HA -0.075 nan 4.420 nan 0.000 0.221 184 P C 0.096 177.337 177.300 -0.098 0.000 1.150 184 P CA 1.501 64.347 63.100 -0.424 0.000 0.800 184 P CB 0.710 32.260 31.700 -0.249 0.000 0.787 185 D N -4.324 116.140 120.400 0.107 0.000 2.345 185 D HA 0.043 4.680 4.640 -0.005 0.000 0.290 185 D C 0.467 176.823 176.300 0.093 0.000 1.107 185 D CA -0.179 53.884 54.000 0.105 0.000 0.836 185 D CB -0.674 40.173 40.800 0.079 0.000 1.406 185 D HN -0.122 nan 8.370 nan 0.000 0.532 186 N N 0.373 119.133 118.700 0.100 0.000 2.666 186 N HA 0.179 4.916 4.740 -0.005 0.000 0.253 186 N C -2.177 173.084 175.510 -0.415 0.000 1.621 186 N CA -1.413 51.527 53.050 -0.183 0.000 0.785 186 N CB 1.239 39.608 38.487 -0.198 0.000 1.332 186 N HN -0.147 nan 8.380 nan 0.000 0.514 187 P HA -0.069 nan 4.420 nan 0.000 0.218 187 P C 1.520 178.746 177.300 -0.124 0.000 1.149 187 P CA 0.786 63.792 63.100 -0.156 0.000 0.817 187 P CB 0.797 32.468 31.700 -0.047 0.000 0.785 188 I N 0.014 120.535 120.570 -0.083 0.000 2.252 188 I HA -0.132 4.035 4.170 -0.005 0.000 0.245 188 I C 2.758 178.832 176.117 -0.072 0.000 1.102 188 I CA 1.639 62.914 61.300 -0.043 0.000 1.385 188 I CB -1.290 36.713 38.000 0.005 0.000 1.064 188 I HN -0.014 nan 8.210 nan 0.000 0.414 189 G N 0.703 109.434 108.800 -0.116 0.000 2.446 189 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.217 189 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.217 189 G C 1.865 176.687 174.900 -0.130 0.000 1.168 189 G CA 0.910 45.938 45.100 -0.120 0.000 0.771 189 G HN 0.492 nan 8.290 nan 0.000 0.551 190 A N 0.176 122.866 122.820 -0.218 0.000 1.933 190 A HA 0.057 4.374 4.320 -0.005 0.000 0.218 190 A C 2.356 179.908 177.584 -0.054 0.000 1.175 190 A CA 1.708 53.655 52.037 -0.149 0.000 0.628 190 A CB -0.381 18.506 19.000 -0.188 0.000 0.814 190 A HN 0.438 nan 8.150 nan 0.000 0.444 191 L N 0.091 121.288 121.223 -0.043 0.000 2.056 191 L HA -0.117 4.220 4.340 -0.005 0.000 0.207 191 L C 2.177 179.072 176.870 0.041 0.000 1.078 191 L CA 2.273 57.117 54.840 0.007 0.000 0.749 191 L CB -0.638 41.424 42.059 0.005 0.000 0.901 191 L HN 0.514 nan 8.230 nan 0.000 0.433 192 E N -0.839 119.371 120.200 0.018 0.000 2.085 192 E HA -0.327 4.021 4.350 -0.005 0.000 0.194 192 E C 2.044 178.691 176.600 0.080 0.000 0.994 192 E CA 1.441 57.873 56.400 0.054 0.000 0.801 192 E CB -0.219 29.488 29.700 0.012 0.000 0.743 192 E HN 0.677 nan 8.360 nan 0.000 0.453 193 Q N 0.909 120.724 119.800 0.026 0.000 2.061 193 Q HA -0.228 4.109 4.340 -0.005 0.000 0.204 193 Q C 2.322 178.328 176.000 0.011 0.000 0.984 193 Q CA 1.350 57.160 55.803 0.012 0.000 0.846 193 Q CB -0.133 28.598 28.738 -0.011 0.000 0.902 193 Q HN 0.244 nan 8.270 nan 0.000 0.421 194 L N 0.134 121.367 121.223 0.017 0.000 2.046 194 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 194 L C 2.246 179.120 176.870 0.008 0.000 1.077 194 L CA 1.965 56.803 54.840 -0.004 0.000 0.747 194 L CB -1.087 40.978 42.059 0.011 0.000 0.896 194 L HN 0.409 nan 8.230 nan 0.000 0.432 195 Y N 0.305 120.589 120.300 -0.026 0.000 2.165 195 Y HA -0.333 4.214 4.550 -0.005 0.000 0.286 195 Y C 2.815 178.713 175.900 -0.003 0.000 1.155 195 Y CA 2.398 60.494 58.100 -0.006 0.000 1.164 195 Y CB -0.372 38.089 38.460 0.000 0.000 0.978 195 Y HN 0.483 nan 8.280 nan 0.000 0.513 196 Q N 0.326 120.112 119.800 -0.022 0.000 2.050 196 Q HA -0.222 4.116 4.340 -0.005 0.000 0.202 196 Q C 2.115 178.035 176.000 -0.133 0.000 0.980 196 Q CA 2.108 57.859 55.803 -0.085 0.000 0.840 196 Q CB -0.109 28.632 28.738 0.006 0.000 0.898 196 Q HN 0.468 nan 8.270 nan 0.000 0.424 197 K N -0.250 120.081 120.400 -0.114 0.000 2.097 197 K HA -0.107 4.210 4.320 -0.005 0.000 0.206 197 K C 1.884 178.368 176.600 -0.194 0.000 1.049 197 K CA 1.104 57.310 56.287 -0.135 0.000 0.933 197 K CB -0.103 32.309 32.500 -0.147 0.000 0.717 197 K HN 0.233 nan 8.250 nan 0.000 0.442 198 A N 1.217 123.889 122.820 -0.248 0.000 2.206 198 A HA -0.048 4.270 4.320 -0.005 0.000 0.211 198 A C 1.701 179.292 177.584 0.011 0.000 1.158 198 A CA 1.316 53.223 52.037 -0.217 0.000 0.761 198 A CB -0.291 18.615 19.000 -0.156 0.000 0.801 198 A HN 0.411 nan 8.150 nan 0.000 0.473 199 T N -3.335 111.121 114.554 -0.163 0.000 3.091 199 T HA 0.294 4.641 4.350 -0.005 0.000 0.277 199 T C 0.399 175.066 174.700 -0.055 0.000 0.996 199 T CA 0.499 62.506 62.100 -0.155 0.000 0.897 199 T CB -0.381 68.227 68.868 -0.433 0.000 1.109 199 T HN 0.437 nan 8.240 nan 0.000 0.534 200 T N -1.917 112.633 114.554 -0.007 0.000 2.916 200 T HA 0.745 5.092 4.350 -0.005 0.000 0.292 200 T C 0.726 175.466 174.700 0.067 0.000 1.064 200 T CA -0.159 61.951 62.100 0.017 0.000 1.011 200 T CB 1.448 70.311 68.868 -0.009 0.000 1.152 200 T HN 1.089 nan 8.240 nan 0.000 0.510 201 G N 1.459 110.291 108.800 0.054 0.000 2.601 201 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.252 201 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.252 201 G C 0.285 175.241 174.900 0.093 0.000 1.294 201 G CA 0.478 45.616 45.100 0.063 0.000 0.912 201 G HN 0.790 nan 8.290 nan 0.000 0.574 202 D N -1.049 119.406 120.400 0.091 0.000 2.178 202 D HA -0.075 4.563 4.640 -0.005 0.000 0.201 202 D C 1.864 178.264 176.300 0.166 0.000 0.980 202 D CA 1.983 56.044 54.000 0.100 0.000 0.842 202 D CB -0.194 40.643 40.800 0.061 0.000 0.948 202 D HN 0.460 nan 8.370 nan 0.000 0.472 203 Y N 1.706 122.047 120.300 0.068 0.000 2.114 203 Y HA -0.220 4.328 4.550 -0.004 0.000 0.284 203 Y C 2.376 178.422 175.900 0.244 0.000 1.143 203 Y CA 2.028 60.214 58.100 0.143 0.000 1.135 203 Y CB -0.323 38.175 38.460 0.063 0.000 0.980 203 Y HN -0.043 nan 8.280 nan 0.000 0.499 204 A N -0.253 122.734 122.820 0.278 0.000 1.940 204 A HA -0.250 4.067 4.320 -0.005 0.000 0.219 204 A C 1.933 179.546 177.584 0.049 0.000 1.176 204 A CA 2.107 54.229 52.037 0.142 0.000 0.631 204 A CB -1.101 17.964 19.000 0.108 0.000 0.814 204 A HN 0.619 nan 8.150 nan 0.000 0.446 205 D N -1.701 118.746 120.400 0.078 0.000 2.117 205 D HA -0.201 4.436 4.640 -0.005 0.000 0.197 205 D C 1.649 177.978 176.300 0.049 0.000 0.987 205 D CA 1.602 55.633 54.000 0.053 0.000 0.829 205 D CB -0.331 40.511 40.800 0.070 0.000 0.961 205 D HN 0.651 nan 8.370 nan 0.000 0.460 206 W N 1.163 122.386 121.300 -0.128 0.000 2.381 206 W HA 0.020 4.678 4.660 -0.005 0.000 0.301 206 W C 2.101 178.499 176.519 -0.202 0.000 1.205 206 W CA 1.993 59.242 57.345 -0.159 0.000 1.285 206 W CB -0.505 28.844 29.460 -0.185 0.000 1.133 206 W HN 0.000 nan 8.180 nan 0.000 0.521 207 A N 1.590 124.151 122.820 -0.432 0.000 2.070 207 A HA -0.185 4.132 4.320 -0.005 0.000 0.220 207 A C 1.964 179.260 177.584 -0.479 0.000 1.159 207 A CA 1.674 53.275 52.037 -0.726 0.000 0.656 207 A CB -0.923 17.832 19.000 -0.410 0.000 0.800 207 A HN 0.600 nan 8.150 nan 0.000 0.453 208 R N -0.709 119.612 120.500 -0.299 0.000 2.313 208 R HA 0.086 4.423 4.340 -0.005 0.000 0.199 208 R C 0.719 176.889 176.300 -0.217 0.000 0.958 208 R CA 0.884 56.863 56.100 -0.202 0.000 1.047 208 R CB -0.177 30.056 30.300 -0.112 0.000 0.955 208 R HN 0.537 nan 8.270 nan 0.000 0.481 209 Q N 1.247 120.853 119.800 -0.324 0.000 2.172 209 Q HA 0.175 4.512 4.340 -0.005 0.000 0.217 209 Q C -0.316 175.496 176.000 -0.312 0.000 0.832 209 Q CA -0.329 55.318 55.803 -0.261 0.000 1.010 209 Q CB 1.775 30.390 28.738 -0.205 0.000 1.133 209 Q HN 0.298 nan 8.270 nan 0.000 0.489 210 V N -3.233 116.452 119.914 -0.381 0.000 2.919 210 V HA 0.671 4.789 4.120 -0.005 0.000 0.316 210 V C -2.837 173.139 176.094 -0.196 0.000 1.077 210 V CA -3.189 58.913 62.300 -0.330 0.000 0.977 210 V CB 1.548 33.067 31.823 -0.506 0.000 1.039 210 V HN -0.125 nan 8.190 nan 0.000 0.441 211 P HA 0.214 nan 4.420 nan 0.000 0.263 211 P C -0.397 176.860 177.300 -0.072 0.000 1.175 211 P CA 0.542 63.594 63.100 -0.080 0.000 0.761 211 P CB 0.489 32.157 31.700 -0.053 0.000 0.794 212 V N 1.268 121.152 119.914 -0.049 0.000 3.160 212 V HA 0.354 4.471 4.120 -0.005 0.000 0.310 212 V C 0.961 177.045 176.094 -0.016 0.000 1.181 212 V CA -0.853 61.431 62.300 -0.028 0.000 1.047 212 V CB 1.402 33.215 31.823 -0.018 0.000 1.068 212 V HN 0.276 nan 8.190 nan 0.000 0.441 213 L N 2.244 123.462 121.223 -0.008 0.000 2.079 213 L HA -0.065 4.273 4.340 -0.005 0.000 0.210 213 L C 2.407 179.268 176.870 -0.015 0.000 1.081 213 L CA 2.912 57.745 54.840 -0.013 0.000 0.752 213 L CB -0.362 41.687 42.059 -0.018 0.000 0.896 213 L HN 1.087 nan 8.230 nan 0.000 0.433 214 S N -2.631 113.062 115.700 -0.011 0.000 2.593 214 S HA 0.052 4.519 4.470 -0.005 0.000 0.217 214 S C 0.530 175.123 174.600 -0.011 0.000 0.966 214 S CA 0.285 58.478 58.200 -0.010 0.000 0.914 214 S CB -0.133 63.065 63.200 -0.003 0.000 0.776 214 S HN 0.510 nan 8.310 nan 0.000 0.523 215 D N 0.477 120.867 120.400 -0.015 0.000 2.934 215 D HA 0.266 4.903 4.640 -0.005 0.000 0.249 215 D C 0.361 176.645 176.300 -0.026 0.000 1.293 215 D CA -0.264 53.724 54.000 -0.021 0.000 0.812 215 D CB 0.389 41.174 40.800 -0.024 0.000 1.439 215 D HN 0.035 nan 8.370 nan 0.000 0.555 216 K N 0.042 120.430 120.400 -0.021 0.000 2.362 216 K HA -0.009 4.308 4.320 -0.005 0.000 0.200 216 K C 0.703 177.289 176.600 -0.023 0.000 1.046 216 K CA 0.797 57.071 56.287 -0.021 0.000 0.952 216 K CB 0.526 33.018 32.500 -0.015 0.000 0.753 216 K HN 0.364 nan 8.250 nan 0.000 0.466 217 E N 0.655 120.841 120.200 -0.022 0.000 2.476 217 E HA 0.028 4.376 4.350 -0.005 0.000 0.196 217 E C -0.083 176.500 176.600 -0.027 0.000 1.029 217 E CA -0.315 56.073 56.400 -0.021 0.000 0.896 217 E CB 0.458 30.149 29.700 -0.015 0.000 1.012 217 E HN 0.121 nan 8.360 nan 0.000 0.475 218 R N 2.105 122.582 120.500 -0.038 0.000 2.566 218 R HA 0.018 4.356 4.340 -0.005 0.000 0.273 218 R C 0.066 176.334 176.300 -0.053 0.000 0.981 218 R CA 0.433 56.503 56.100 -0.050 0.000 1.091 218 R CB 0.209 30.467 30.300 -0.070 0.000 0.924 218 R HN 0.139 nan 8.270 nan 0.000 0.411 219 I N 0.607 121.150 120.570 -0.046 0.000 3.294 219 I HA 0.387 4.554 4.170 -0.005 0.000 0.311 219 I C -0.497 175.594 176.117 -0.044 0.000 1.111 219 I CA -1.438 59.839 61.300 -0.038 0.000 0.976 219 I CB 1.177 39.167 38.000 -0.017 0.000 1.260 219 I HN 0.380 nan 8.210 nan 0.000 0.474 220 L N 2.049 123.257 121.223 -0.024 0.000 2.483 220 L HA 0.104 4.441 4.340 -0.005 0.000 0.276 220 L C 0.278 177.142 176.870 -0.011 0.000 1.213 220 L CA 0.023 54.855 54.840 -0.013 0.000 0.843 220 L CB -0.257 41.819 42.059 0.029 0.000 1.107 220 L HN 0.608 nan 8.230 nan 0.000 0.487 221 D N 0.000 120.393 120.400 -0.011 0.000 6.856 221 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 221 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 221 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 221 D HN 0.000 nan 8.370 nan 0.000 0.683