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 2fno_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXEDGXNT FDLYYWPVPF RGQLIRGILA HCGCSWDEHD VDAIEGLXDC DATA SEQUENCE GAEKQPVAFX GPPVLIDRER NFAISQXPAI AIYLGERLDI LPATVEGRTL DATA SEQUENCE SAKIVNDAND VLDELTLNGG REXWTPEKWQ EFVPRLQKWI RIFADTGARN DATA SEQUENCE GLSAASGFXL GTEKIGVADI VTAILWTTVA DRFPAIKGII EDTSPIIWGL DATA SEQUENCE SRRVVATAPL AALNSKSFEE YGNAYCGGEI EKSLRKVAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.450 175.328 0.204 0.000 0.993 -2 H CA 0.000 56.149 56.048 0.168 0.000 1.023 -2 H CB 0.000 29.837 29.762 0.124 0.000 1.292 -1 H N 0.721 119.741 119.070 -0.084 0.000 3.108 -1 H HA 0.480 5.040 4.556 0.007 0.000 0.329 -1 H C -1.249 173.872 175.328 -0.344 0.000 0.978 -1 H CA -0.132 55.853 56.048 -0.105 0.000 1.413 -1 H CB 0.967 30.692 29.762 -0.061 0.000 1.670 -1 H HN 0.778 nan 8.280 nan 0.000 0.512 3 D N 1.026 121.408 120.400 -0.029 0.000 2.349 3 D HA 0.208 4.852 4.640 0.007 0.000 0.214 3 D C 0.991 177.268 176.300 -0.039 0.000 1.063 3 D CA 0.816 54.799 54.000 -0.028 0.000 0.847 3 D CB 0.605 41.394 40.800 -0.018 0.000 0.933 3 D HN 0.255 nan 8.370 nan 0.000 0.513 7 T N 0.155 114.646 114.554 -0.104 0.000 2.720 7 T HA 0.014 4.368 4.350 0.007 0.000 0.268 7 T C 0.443 174.899 174.700 -0.407 0.000 1.037 7 T CA 1.540 63.449 62.100 -0.318 0.000 1.144 7 T CB -0.199 68.366 68.868 -0.505 0.000 0.864 7 T HN 0.370 nan 8.240 nan 0.000 0.444 8 F N 1.005 121.039 119.950 0.141 0.000 2.458 8 F HA 0.563 5.097 4.527 0.012 0.000 0.330 8 F C 0.026 175.940 175.800 0.190 0.000 1.082 8 F CA -2.103 55.994 58.000 0.161 0.000 0.995 8 F CB 1.051 40.142 39.000 0.153 0.000 1.170 8 F HN -0.174 nan 8.300 nan 0.000 0.478 9 D N 2.700 123.317 120.400 0.361 0.000 2.505 9 D HA 0.374 5.019 4.640 0.007 0.000 0.250 9 D C -1.791 174.661 176.300 0.254 0.000 1.164 9 D CA -0.358 53.810 54.000 0.280 0.000 0.870 9 D CB 1.495 42.445 40.800 0.249 0.000 1.160 9 D HN 0.388 nan 8.370 nan 0.000 0.549 10 L N 4.743 126.105 121.223 0.232 0.000 2.322 10 L HA 0.518 4.863 4.340 0.007 0.000 0.281 10 L C -1.725 175.219 176.870 0.122 0.000 1.014 10 L CA -0.591 54.346 54.840 0.162 0.000 0.815 10 L CB 1.126 43.241 42.059 0.094 0.000 1.247 10 L HN 0.274 nan 8.230 nan 0.000 0.421 11 Y N 5.925 126.251 120.300 0.044 0.000 2.417 11 Y HA 0.552 5.105 4.550 0.005 0.000 0.336 11 Y C -0.932 174.915 175.900 -0.089 0.000 0.961 11 Y CA -0.092 57.983 58.100 -0.042 0.000 1.215 11 Y CB 0.932 39.245 38.460 -0.246 0.000 1.120 11 Y HN 0.579 nan 8.280 nan 0.000 0.499 12 Y N 1.569 121.812 120.300 -0.095 0.000 2.558 12 Y HA 0.363 4.920 4.550 0.012 0.000 0.333 12 Y C -1.286 174.525 175.900 -0.149 0.000 1.125 12 Y CA -2.079 55.877 58.100 -0.240 0.000 1.039 12 Y CB 1.086 39.470 38.460 -0.127 0.000 1.331 12 Y HN 0.594 nan 8.280 nan 0.000 0.456 13 W N 5.930 126.648 121.300 -0.968 0.000 2.274 13 W HA 0.191 4.855 4.660 0.007 0.000 0.345 13 W C -1.816 174.524 176.519 -0.300 0.000 1.265 13 W CA -1.157 55.854 57.345 -0.556 0.000 1.293 13 W CB 0.095 29.175 29.460 -0.633 0.000 1.175 13 W HN 0.403 nan 8.180 nan 0.000 0.577 14 P HA 0.043 nan 4.420 nan 0.000 0.225 14 P C -0.692 176.205 177.300 -0.672 0.000 1.768 14 P CA 0.324 63.319 63.100 -0.174 0.000 0.943 14 P CB -0.482 31.298 31.700 0.133 0.000 1.936 15 V N -2.637 116.909 119.914 -0.613 0.000 2.925 15 V HA 0.608 4.733 4.120 0.007 0.000 0.311 15 V C -2.742 173.187 176.094 -0.276 0.000 1.104 15 V CA -2.840 59.166 62.300 -0.491 0.000 0.954 15 V CB 2.243 33.976 31.823 -0.150 0.000 1.022 15 V HN -0.154 nan 8.190 nan 0.000 0.427 16 P HA 0.241 nan 4.420 nan 0.000 0.218 16 P C -0.547 176.816 177.300 0.105 0.000 1.793 16 P CA 0.231 63.386 63.100 0.092 0.000 0.941 16 P CB -0.079 31.720 31.700 0.165 0.000 1.919 17 F N 1.680 121.579 119.950 -0.085 0.000 2.562 17 F HA 0.403 4.941 4.527 0.018 0.000 0.166 17 F C 2.346 178.004 175.800 -0.236 0.000 1.393 17 F CA -0.495 57.384 58.000 -0.201 0.000 1.127 17 F CB -0.080 38.845 39.000 -0.125 0.000 1.844 17 F HN -0.210 nan 8.300 nan 0.000 0.372 18 R N -0.059 120.052 120.500 -0.647 0.000 2.092 18 R HA -0.003 4.341 4.340 0.007 0.000 0.231 18 R C 1.942 177.751 176.300 -0.818 0.000 1.119 18 R CA 1.398 57.035 56.100 -0.772 0.000 0.970 18 R CB -1.001 28.997 30.300 -0.504 0.000 0.864 18 R HN 0.689 nan 8.270 nan 0.000 0.440 19 G N -0.313 107.599 108.800 -1.479 0.000 2.598 19 G HA2 -0.232 3.732 3.960 0.007 0.000 0.215 19 G HA3 -0.232 3.732 3.960 0.007 0.000 0.215 19 G C 1.194 175.798 174.900 -0.493 0.000 1.131 19 G CA 0.047 44.508 45.100 -1.064 0.000 0.785 19 G HN 0.292 nan 8.290 nan 0.000 0.539 20 Q N -0.259 119.332 119.800 -0.348 0.000 2.234 20 Q HA -0.025 4.319 4.340 0.007 0.000 0.206 20 Q C 2.202 178.094 176.000 -0.180 0.000 0.980 20 Q CA 0.935 56.652 55.803 -0.144 0.000 0.869 20 Q CB -0.246 28.461 28.738 -0.051 0.000 0.912 20 Q HN 0.396 nan 8.270 nan 0.000 0.436 21 L N -0.544 120.524 121.223 -0.257 0.000 2.156 21 L HA -0.102 4.242 4.340 0.007 0.000 0.208 21 L C 1.843 178.567 176.870 -0.243 0.000 1.095 21 L CA 1.006 55.709 54.840 -0.229 0.000 0.770 21 L CB -0.502 41.406 42.059 -0.251 0.000 0.914 21 L HN 0.291 nan 8.230 nan 0.000 0.439 22 I N -0.721 119.671 120.570 -0.298 0.000 2.286 22 I HA -0.168 4.006 4.170 0.007 0.000 0.245 22 I C 2.534 178.390 176.117 -0.435 0.000 1.104 22 I CA 1.052 62.148 61.300 -0.340 0.000 1.397 22 I CB -1.014 36.776 38.000 -0.349 0.000 1.072 22 I HN 0.281 nan 8.210 nan 0.000 0.417 23 R N 0.693 120.950 120.500 -0.404 0.000 2.105 23 R HA -0.133 4.212 4.340 0.007 0.000 0.239 23 R C 2.395 178.516 176.300 -0.297 0.000 1.135 23 R CA 1.452 57.275 56.100 -0.463 0.000 0.967 23 R CB -0.740 29.531 30.300 -0.048 0.000 0.861 23 R HN 0.448 nan 8.270 nan 0.000 0.442 24 G N 1.268 109.966 108.800 -0.170 0.000 2.418 24 G HA2 -0.229 3.736 3.960 0.007 0.000 0.217 24 G HA3 -0.229 3.736 3.960 0.007 0.000 0.217 24 G C 1.453 176.294 174.900 -0.099 0.000 1.158 24 G CA 0.626 45.674 45.100 -0.088 0.000 0.771 24 G HN 0.161 nan 8.290 nan 0.000 0.545 25 I N 0.359 120.822 120.570 -0.180 0.000 2.179 25 I HA -0.146 4.028 4.170 0.007 0.000 0.242 25 I C 2.744 178.759 176.117 -0.171 0.000 1.088 25 I CA 0.728 61.930 61.300 -0.163 0.000 1.357 25 I CB -0.254 37.618 38.000 -0.212 0.000 1.051 25 I HN 0.124 nan 8.210 nan 0.000 0.409 26 L N 0.476 121.487 121.223 -0.352 0.000 2.012 26 L HA -0.236 4.108 4.340 0.007 0.000 0.210 26 L C 2.827 179.657 176.870 -0.066 0.000 1.073 26 L CA 1.542 56.156 54.840 -0.377 0.000 0.748 26 L CB -0.783 40.716 42.059 -0.933 0.000 0.891 26 L HN 0.261 nan 8.230 nan 0.000 0.431 27 A N -0.673 122.146 122.820 -0.001 0.000 1.873 27 A HA -0.283 4.042 4.320 0.007 0.000 0.215 27 A C 2.128 179.784 177.584 0.120 0.000 1.186 27 A CA 1.818 53.983 52.037 0.214 0.000 0.616 27 A CB -0.874 18.275 19.000 0.250 0.000 0.823 27 A HN 0.542 nan 8.150 nan 0.000 0.442 28 H N -0.399 118.670 119.070 -0.002 0.000 2.319 28 H HA -0.180 4.381 4.556 0.009 0.000 0.297 28 H C 1.577 176.895 175.328 -0.017 0.000 1.097 28 H CA 2.311 58.347 56.048 -0.019 0.000 1.285 28 H CB -0.560 29.167 29.762 -0.058 0.000 1.368 28 H HN 0.410 nan 8.280 nan 0.000 0.495 29 C N 0.537 119.797 119.300 -0.067 0.000 2.573 29 C HA 0.352 4.817 4.460 0.007 0.000 0.273 29 C C 1.751 176.710 174.990 -0.051 0.000 1.346 29 C CA 0.613 59.570 59.018 -0.102 0.000 1.702 29 C CB -1.098 26.627 27.740 -0.026 0.000 1.751 29 C HN 0.939 nan 8.230 nan 0.000 0.583 30 G N 0.065 108.860 108.800 -0.008 0.000 2.147 30 G HA2 -0.247 3.718 3.960 0.007 0.000 0.244 30 G HA3 -0.247 3.718 3.960 0.007 0.000 0.244 30 G C 0.040 175.001 174.900 0.102 0.000 1.005 30 G CA 0.081 45.204 45.100 0.037 0.000 0.713 30 G HN 0.566 nan 8.290 nan 0.000 0.515 31 C N 0.156 119.560 119.300 0.174 0.000 2.520 31 C HA 0.866 5.330 4.460 0.007 0.000 0.376 31 C C 1.157 176.373 174.990 0.377 0.000 1.268 31 C CA 0.491 59.669 59.018 0.267 0.000 2.414 31 C CB 0.946 28.885 27.740 0.332 0.000 2.521 31 C HN 1.155 nan 8.230 nan 0.000 0.618 32 S N 0.329 116.194 115.700 0.275 0.000 2.532 32 S HA 0.867 5.341 4.470 0.007 0.000 0.301 32 S C -0.916 173.929 174.600 0.407 0.000 1.083 32 S CA -0.608 57.704 58.200 0.188 0.000 1.025 32 S CB 0.808 64.008 63.200 -0.000 0.000 1.056 32 S HN 1.036 nan 8.310 nan 0.000 0.494 33 W N 1.151 122.499 121.300 0.081 0.000 3.213 33 W HA 0.664 5.336 4.660 0.020 0.000 0.318 33 W C -1.717 174.818 176.519 0.027 0.000 1.248 33 W CA -0.905 56.499 57.345 0.099 0.000 1.187 33 W CB 0.435 29.970 29.460 0.125 0.000 1.403 33 W HN 0.371 nan 8.180 nan 0.000 0.556 34 D N 2.281 122.767 120.400 0.144 0.000 2.264 34 D HA 0.290 4.934 4.640 0.007 0.000 0.249 34 D C 0.019 176.285 176.300 -0.056 0.000 1.070 34 D CA -0.066 53.891 54.000 -0.071 0.000 0.912 34 D CB 1.313 42.049 40.800 -0.107 0.000 1.193 34 D HN 0.357 nan 8.370 nan 0.000 0.427 35 E N 0.457 120.503 120.200 -0.256 0.000 2.339 35 E HA 0.418 4.772 4.350 0.007 0.000 0.262 35 E C -0.376 175.863 176.600 -0.601 0.000 0.934 35 E CA -0.716 55.556 56.400 -0.213 0.000 0.802 35 E CB 2.016 31.712 29.700 -0.006 0.000 1.275 35 E HN 0.435 nan 8.360 nan 0.000 0.427 36 H N 0.365 119.345 119.070 -0.150 0.000 2.895 36 H HA 0.152 4.712 4.556 0.006 0.000 0.373 36 H C -0.663 174.655 175.328 -0.016 0.000 1.174 36 H CA -0.698 55.260 56.048 -0.151 0.000 1.144 36 H CB 2.004 31.545 29.762 -0.369 0.000 1.793 36 H HN 0.582 nan 8.280 nan 0.000 0.551 37 D N 0.114 120.599 120.400 0.142 0.000 2.411 37 D HA 0.019 4.664 4.640 0.007 0.000 0.251 37 D C 1.175 177.587 176.300 0.186 0.000 1.201 37 D CA -0.617 53.468 54.000 0.142 0.000 0.996 37 D CB 0.930 41.796 40.800 0.111 0.000 1.101 37 D HN 0.134 nan 8.370 nan 0.000 0.504 38 V N 0.788 120.828 119.914 0.209 0.000 2.332 38 V HA -0.260 3.865 4.120 0.007 0.000 0.248 38 V C 1.792 178.042 176.094 0.259 0.000 1.055 38 V CA 2.310 64.794 62.300 0.306 0.000 1.038 38 V CB -0.674 31.291 31.823 0.236 0.000 0.651 38 V HN 0.555 nan 8.190 nan 0.000 0.450 39 D N 0.359 120.863 120.400 0.173 0.000 2.123 39 D HA -0.142 4.502 4.640 0.007 0.000 0.196 39 D C 2.220 178.606 176.300 0.143 0.000 0.992 39 D CA 1.704 55.787 54.000 0.139 0.000 0.833 39 D CB -0.399 40.462 40.800 0.101 0.000 0.954 39 D HN 0.458 nan 8.370 nan 0.000 0.455 40 A N 0.471 123.389 122.820 0.163 0.000 1.933 40 A HA -0.127 4.198 4.320 0.007 0.000 0.218 40 A C 2.367 180.059 177.584 0.180 0.000 1.175 40 A CA 0.910 53.057 52.037 0.183 0.000 0.628 40 A CB -0.640 18.510 19.000 0.251 0.000 0.814 40 A HN 0.204 nan 8.150 nan 0.000 0.444 41 I N -0.594 120.079 120.570 0.173 0.000 2.202 41 I HA -0.228 3.946 4.170 0.007 0.000 0.242 41 I C 2.467 178.619 176.117 0.058 0.000 1.091 41 I CA 1.500 62.824 61.300 0.040 0.000 1.368 41 I CB -0.452 37.369 38.000 -0.299 0.000 1.058 41 I HN 0.380 nan 8.210 nan 0.000 0.410 42 E N 0.916 121.229 120.200 0.188 0.000 2.077 42 E HA -0.174 4.180 4.350 0.007 0.000 0.193 42 E C 2.329 178.984 176.600 0.092 0.000 0.989 42 E CA 1.196 57.712 56.400 0.193 0.000 0.800 42 E CB -0.368 29.455 29.700 0.205 0.000 0.746 42 E HN 0.603 nan 8.360 nan 0.000 0.452 43 G N 1.529 110.373 108.800 0.074 0.000 2.446 43 G HA2 -0.217 3.747 3.960 0.007 0.000 0.217 43 G HA3 -0.217 3.747 3.960 0.007 0.000 0.217 43 G C 0.882 175.780 174.900 -0.004 0.000 1.168 43 G CA 0.309 45.429 45.100 0.034 0.000 0.771 43 G HN 0.055 nan 8.290 nan 0.000 0.551 47 C N 0.807 120.064 119.300 -0.071 0.000 2.562 47 C HA 0.641 5.106 4.460 0.007 0.000 0.266 47 C C 1.270 176.224 174.990 -0.060 0.000 1.382 47 C CA 0.475 59.461 59.018 -0.053 0.000 1.742 47 C CB -0.931 26.782 27.740 -0.046 0.000 1.812 47 C HN 0.458 nan 8.230 nan 0.000 0.559 48 G N -0.329 108.420 108.800 -0.084 0.000 2.788 48 G HA2 0.379 4.343 3.960 0.007 0.000 0.686 48 G HA3 0.379 4.343 3.960 0.007 0.000 0.686 48 G C 0.519 175.368 174.900 -0.085 0.000 1.147 48 G CA -0.333 44.720 45.100 -0.079 0.000 0.755 48 G HN 1.219 nan 8.290 nan 0.000 0.634 49 A N 0.993 123.761 122.820 -0.087 0.000 1.908 49 A HA -0.036 4.288 4.320 0.007 0.000 0.218 49 A C 2.279 179.831 177.584 -0.052 0.000 1.181 49 A CA 2.402 54.389 52.037 -0.083 0.000 0.627 49 A CB -0.338 18.619 19.000 -0.072 0.000 0.818 49 A HN 1.594 nan 8.150 nan 0.000 0.445 50 E N -0.050 120.124 120.200 -0.042 0.000 2.268 50 E HA -0.173 4.181 4.350 0.007 0.000 0.195 50 E C 0.935 177.518 176.600 -0.028 0.000 0.995 50 E CA 1.187 57.569 56.400 -0.030 0.000 0.836 50 E CB -0.247 29.438 29.700 -0.025 0.000 0.763 50 E HN 0.464 nan 8.360 nan 0.000 0.491 51 K N 0.676 121.056 120.400 -0.034 0.000 2.367 51 K HA 0.175 4.500 4.320 0.007 0.000 0.194 51 K C 0.595 177.175 176.600 -0.034 0.000 1.027 51 K CA 0.039 56.307 56.287 -0.031 0.000 1.075 51 K CB 0.501 32.982 32.500 -0.031 0.000 0.845 51 K HN 0.293 nan 8.250 nan 0.000 0.529 52 Q N 1.366 121.149 119.800 -0.028 0.000 2.354 52 Q HA 0.065 4.409 4.340 0.007 0.000 0.244 52 Q C -1.454 174.532 176.000 -0.023 0.000 0.969 52 Q CA -1.542 54.263 55.803 0.004 0.000 0.885 52 Q CB 0.483 29.271 28.738 0.083 0.000 1.241 52 Q HN -0.090 nan 8.270 nan 0.000 0.461 53 P HA -0.110 nan 4.420 nan 0.000 0.217 53 P C 0.162 177.398 177.300 -0.107 0.000 1.150 53 P CA 1.086 64.130 63.100 -0.094 0.000 0.832 53 P CB 0.350 31.966 31.700 -0.140 0.000 0.787 54 V N -1.265 118.596 119.914 -0.088 0.000 2.888 54 V HA 0.681 4.806 4.120 0.007 0.000 0.309 54 V C -1.163 174.974 176.094 0.071 0.000 1.114 54 V CA -1.237 61.022 62.300 -0.068 0.000 0.940 54 V CB 1.901 33.619 31.823 -0.175 0.000 1.021 54 V HN 0.177 nan 8.190 nan 0.000 0.426 55 A N 6.103 128.946 122.820 0.039 0.000 2.524 55 A HA 0.616 4.941 4.320 0.007 0.000 0.250 55 A C -0.505 177.152 177.584 0.121 0.000 1.078 55 A CA 0.673 52.733 52.037 0.037 0.000 0.761 55 A CB -0.591 18.395 19.000 -0.023 0.000 1.012 55 A HN 1.665 nan 8.150 nan 0.000 0.500 59 P HA 0.402 nan 4.420 nan 0.000 0.274 59 P C -2.586 174.829 177.300 0.191 0.000 1.256 59 P CA -1.210 61.891 63.100 0.002 0.000 0.795 59 P CB 0.710 32.226 31.700 -0.307 0.000 1.038 60 P HA 0.109 nan 4.420 nan 0.000 0.271 60 P C -0.756 176.424 177.300 -0.200 0.000 1.218 60 P CA 0.060 63.160 63.100 -0.000 0.000 0.780 60 P CB 0.566 32.180 31.700 -0.143 0.000 0.901 61 V N 3.564 123.317 119.914 -0.268 0.000 2.540 61 V HA 0.370 4.494 4.120 0.007 0.000 0.302 61 V C 0.027 176.039 176.094 -0.137 0.000 1.035 61 V CA -0.729 61.344 62.300 -0.377 0.000 0.873 61 V CB 1.642 32.984 31.823 -0.802 0.000 0.992 61 V HN 0.433 nan 8.190 nan 0.000 0.428 62 L N 6.124 127.263 121.223 -0.139 0.000 2.333 62 L HA 0.699 5.044 4.340 0.007 0.000 0.280 62 L C -0.765 176.092 176.870 -0.021 0.000 1.004 62 L CA 0.048 54.870 54.840 -0.030 0.000 0.820 62 L CB 1.412 43.444 42.059 -0.046 0.000 1.247 62 L HN 0.571 nan 8.230 nan 0.000 0.416 63 I N 4.149 124.780 120.570 0.101 0.000 2.354 63 I HA 0.311 4.486 4.170 0.007 0.000 0.292 63 I C -0.748 175.512 176.117 0.238 0.000 0.989 63 I CA -0.512 60.848 61.300 0.101 0.000 1.188 63 I CB 1.584 39.647 38.000 0.105 0.000 1.342 63 I HN 0.536 nan 8.210 nan 0.000 0.457 64 D N 6.432 126.979 120.400 0.244 0.000 2.467 64 D HA 0.214 4.859 4.640 0.007 0.000 0.220 64 D C 1.028 177.390 176.300 0.104 0.000 1.103 64 D CA -0.302 53.858 54.000 0.267 0.000 0.886 64 D CB 0.816 41.919 40.800 0.504 0.000 1.025 64 D HN 0.415 nan 8.370 nan 0.000 0.514 65 R N 2.181 122.679 120.500 -0.004 0.000 2.148 65 R HA -0.089 4.256 4.340 0.007 0.000 0.227 65 R C 1.672 177.970 176.300 -0.004 0.000 1.103 65 R CA 0.764 56.867 56.100 0.006 0.000 0.983 65 R CB 0.237 30.531 30.300 -0.010 0.000 0.874 65 R HN 0.502 nan 8.270 nan 0.000 0.451 66 E N 0.661 120.833 120.200 -0.047 0.000 2.150 66 E HA -0.133 4.222 4.350 0.007 0.000 0.193 66 E C 1.328 177.952 176.600 0.039 0.000 0.985 66 E CA 0.885 57.275 56.400 -0.016 0.000 0.814 66 E CB 0.334 30.010 29.700 -0.040 0.000 0.752 66 E HN 0.083 nan 8.360 nan 0.000 0.466 67 R N 0.235 120.788 120.500 0.088 0.000 2.397 67 R HA 0.081 4.425 4.340 0.007 0.000 0.241 67 R C 0.269 176.658 176.300 0.149 0.000 0.914 67 R CA 0.138 56.311 56.100 0.123 0.000 1.071 67 R CB -0.421 29.988 30.300 0.182 0.000 1.116 67 R HN 0.116 nan 8.270 nan 0.000 0.524 68 N N 0.900 119.678 118.700 0.130 0.000 2.705 68 N HA -0.258 4.487 4.740 0.007 0.000 0.255 68 N C -1.569 174.057 175.510 0.192 0.000 1.008 68 N CA 0.443 53.567 53.050 0.123 0.000 0.742 68 N CB -1.140 37.398 38.487 0.085 0.000 0.906 68 N HN 0.237 nan 8.380 nan 0.000 0.541 69 F N -0.092 119.866 119.950 0.013 0.000 2.569 69 F HA 0.735 5.257 4.527 -0.009 0.000 0.312 69 F C -0.685 175.076 175.800 -0.066 0.000 1.109 69 F CA -0.366 57.614 58.000 -0.033 0.000 0.919 69 F CB 1.493 40.467 39.000 -0.044 0.000 1.211 69 F HN 0.187 nan 8.300 nan 0.000 0.446 70 A N 5.775 128.087 122.820 -0.846 0.000 2.365 70 A HA 0.867 5.191 4.320 0.007 0.000 0.318 70 A C -1.975 175.023 177.584 -0.977 0.000 1.091 70 A CA -0.626 51.010 52.037 -0.669 0.000 0.763 70 A CB 1.357 20.136 19.000 -0.369 0.000 1.248 70 A HN 0.809 nan 8.150 nan 0.000 0.442 71 I N 1.263 121.455 120.570 -0.630 0.000 2.692 71 I HA 0.608 4.783 4.170 0.007 0.000 0.293 71 I C -0.016 175.919 176.117 -0.303 0.000 1.200 71 I CA 0.220 61.227 61.300 -0.489 0.000 1.036 71 I CB 2.300 40.020 38.000 -0.467 0.000 1.258 71 I HN 0.855 nan 8.210 nan 0.000 0.421 72 S N 5.411 120.981 115.700 -0.217 0.000 2.806 72 S HA 0.860 5.335 4.470 0.007 0.000 0.315 72 S C -0.726 173.821 174.600 -0.088 0.000 1.127 72 S CA -0.386 57.712 58.200 -0.170 0.000 0.918 72 S CB 1.726 64.856 63.200 -0.117 0.000 1.240 72 S HN 0.831 nan 8.310 nan 0.000 0.552 76 A N 0.356 123.168 122.820 -0.013 0.000 1.898 76 A HA -0.043 4.281 4.320 0.007 0.000 0.216 76 A C 2.067 179.680 177.584 0.048 0.000 1.181 76 A CA 1.718 53.768 52.037 0.021 0.000 0.620 76 A CB -0.899 18.112 19.000 0.018 0.000 0.819 76 A HN 0.248 nan 8.150 nan 0.000 0.442 77 I N -0.105 120.464 120.570 -0.002 0.000 2.226 77 I HA -0.287 3.887 4.170 0.007 0.000 0.245 77 I C 2.962 179.092 176.117 0.022 0.000 1.100 77 I CA 1.088 62.395 61.300 0.012 0.000 1.374 77 I CB -0.420 37.531 38.000 -0.082 0.000 1.057 77 I HN 0.349 nan 8.210 nan 0.000 0.413 78 A N 1.145 123.939 122.820 -0.044 0.000 1.902 78 A HA -0.167 4.158 4.320 0.007 0.000 0.217 78 A C 2.240 179.798 177.584 -0.043 0.000 1.181 78 A CA 1.503 53.495 52.037 -0.076 0.000 0.623 78 A CB -0.545 18.396 19.000 -0.097 0.000 0.818 78 A HN 0.314 nan 8.150 nan 0.000 0.443 79 I N -1.759 118.810 120.570 -0.001 0.000 2.406 79 I HA -0.143 4.031 4.170 0.007 0.000 0.249 79 I C 2.319 178.453 176.117 0.027 0.000 1.122 79 I CA 1.040 62.341 61.300 0.003 0.000 1.431 79 I CB -1.578 36.430 38.000 0.013 0.000 1.087 79 I HN 0.550 nan 8.210 nan 0.000 0.424 80 Y N 2.052 122.339 120.300 -0.022 0.000 2.081 80 Y HA -0.248 4.296 4.550 -0.010 0.000 0.280 80 Y C 2.492 178.379 175.900 -0.021 0.000 1.163 80 Y CA 1.850 59.952 58.100 0.003 0.000 1.135 80 Y CB -0.514 37.993 38.460 0.077 0.000 0.970 80 Y HN 0.027 nan 8.280 nan 0.000 0.498 81 L N -0.507 120.643 121.223 -0.121 0.000 2.131 81 L HA -0.148 4.196 4.340 0.007 0.000 0.210 81 L C 2.707 179.447 176.870 -0.217 0.000 1.092 81 L CA 1.146 55.837 54.840 -0.247 0.000 0.759 81 L CB -1.175 40.748 42.059 -0.226 0.000 0.903 81 L HN 0.444 nan 8.230 nan 0.000 0.435 82 G N -0.445 108.263 108.800 -0.153 0.000 2.422 82 G HA2 -0.223 3.741 3.960 0.007 0.000 0.218 82 G HA3 -0.223 3.741 3.960 0.007 0.000 0.218 82 G C 1.442 176.262 174.900 -0.132 0.000 1.146 82 G CA 0.501 45.526 45.100 -0.125 0.000 0.769 82 G HN 0.402 nan 8.290 nan 0.000 0.547 83 E N -0.134 119.970 120.200 -0.161 0.000 2.046 83 E HA -0.080 4.274 4.350 0.007 0.000 0.190 83 E C 2.595 179.077 176.600 -0.197 0.000 0.982 83 E CA 0.738 57.041 56.400 -0.160 0.000 0.800 83 E CB -0.090 29.515 29.700 -0.160 0.000 0.756 83 E HN 0.235 nan 8.360 nan 0.000 0.449 84 R N 1.075 121.384 120.500 -0.318 0.000 2.105 84 R HA -0.098 4.246 4.340 0.007 0.000 0.239 84 R C 1.772 177.987 176.300 -0.142 0.000 1.135 84 R CA 1.244 57.178 56.100 -0.278 0.000 0.967 84 R CB -0.150 29.886 30.300 -0.439 0.000 0.861 84 R HN 0.134 nan 8.270 nan 0.000 0.442 85 L N -0.379 120.765 121.223 -0.132 0.000 2.667 85 L HA 0.217 4.561 4.340 0.007 0.000 0.232 85 L C -0.031 176.796 176.870 -0.073 0.000 1.138 85 L CA -0.012 54.779 54.840 -0.082 0.000 0.921 85 L CB 0.126 42.140 42.059 -0.074 0.000 1.180 85 L HN 0.211 nan 8.230 nan 0.000 0.487 86 D N 1.657 122.008 120.400 -0.083 0.000 2.746 86 D HA -0.205 4.439 4.640 0.007 0.000 0.236 86 D C 0.229 176.496 176.300 -0.054 0.000 1.129 86 D CA 0.769 54.729 54.000 -0.066 0.000 0.691 86 D CB -0.886 39.879 40.800 -0.059 0.000 1.077 86 D HN 0.583 nan 8.370 nan 0.000 0.432 87 I N -2.255 118.278 120.570 -0.061 0.000 3.176 87 I HA 0.374 4.549 4.170 0.007 0.000 0.339 87 I C -0.309 175.763 176.117 -0.075 0.000 1.505 87 I CA -0.719 60.545 61.300 -0.060 0.000 0.969 87 I CB 0.194 38.171 38.000 -0.040 0.000 1.636 87 I HN -0.080 nan 8.210 nan 0.000 0.523 88 L N 1.103 122.288 121.223 -0.064 0.000 2.323 88 L HA 0.726 5.071 4.340 0.007 0.000 0.265 88 L C -2.106 174.739 176.870 -0.042 0.000 1.012 88 L CA -1.879 52.928 54.840 -0.055 0.000 0.820 88 L CB 1.929 43.956 42.059 -0.053 0.000 1.334 88 L HN 0.028 nan 8.230 nan 0.000 0.427 89 P HA 0.092 nan 4.420 nan 0.000 0.271 89 P C -0.232 177.056 177.300 -0.019 0.000 1.233 89 P CA -0.300 62.788 63.100 -0.019 0.000 0.789 89 P CB 0.667 32.361 31.700 -0.009 0.000 0.951 90 A N 0.113 122.925 122.820 -0.013 0.000 2.238 90 A HA 0.143 4.468 4.320 0.007 0.000 0.208 90 A C 0.818 178.396 177.584 -0.011 0.000 1.177 90 A CA 0.748 52.776 52.037 -0.013 0.000 0.804 90 A CB -0.948 18.046 19.000 -0.010 0.000 0.823 90 A HN 0.638 nan 8.150 nan 0.000 0.482 91 T N -4.682 109.867 114.554 -0.008 0.000 2.918 91 T HA 0.421 4.775 4.350 0.007 0.000 0.286 91 T C 0.953 175.649 174.700 -0.007 0.000 1.026 91 T CA 0.049 62.145 62.100 -0.006 0.000 1.031 91 T CB 1.508 70.374 68.868 -0.003 0.000 1.046 91 T HN 0.264 nan 8.240 nan 0.000 0.479 92 V N 1.256 121.166 119.914 -0.006 0.000 2.392 92 V HA -0.154 3.970 4.120 0.007 0.000 0.249 92 V C 2.306 178.397 176.094 -0.005 0.000 1.059 92 V CA 2.280 64.576 62.300 -0.006 0.000 1.051 92 V CB -0.888 30.932 31.823 -0.004 0.000 0.658 92 V HN 0.991 nan 8.190 nan 0.000 0.455 93 E N 0.484 120.682 120.200 -0.004 0.000 2.051 93 E HA -0.088 4.266 4.350 0.007 0.000 0.192 93 E C 2.175 178.773 176.600 -0.004 0.000 0.991 93 E CA 1.583 57.981 56.400 -0.003 0.000 0.799 93 E CB -0.862 28.838 29.700 -0.001 0.000 0.748 93 E HN 0.676 nan 8.360 nan 0.000 0.449 94 G N 0.238 109.036 108.800 -0.004 0.000 2.394 94 G HA2 -0.241 3.724 3.960 0.007 0.000 0.215 94 G HA3 -0.241 3.724 3.960 0.007 0.000 0.215 94 G C 1.490 176.384 174.900 -0.010 0.000 1.165 94 G CA 0.426 45.523 45.100 -0.004 0.000 0.784 94 G HN 0.077 nan 8.290 nan 0.000 0.535 95 R N -0.165 120.327 120.500 -0.012 0.000 2.081 95 R HA -0.048 4.296 4.340 0.007 0.000 0.235 95 R C 2.801 179.093 176.300 -0.013 0.000 1.131 95 R CA 1.728 57.819 56.100 -0.016 0.000 0.960 95 R CB -0.538 29.753 30.300 -0.016 0.000 0.856 95 R HN 0.289 nan 8.270 nan 0.000 0.436 96 T N 1.512 116.061 114.554 -0.010 0.000 2.737 96 T HA -0.044 4.310 4.350 0.007 0.000 0.265 96 T C 1.898 176.591 174.700 -0.012 0.000 1.038 96 T CA 0.892 62.987 62.100 -0.008 0.000 1.144 96 T CB -0.126 68.739 68.868 -0.005 0.000 0.866 96 T HN 0.115 nan 8.240 nan 0.000 0.434 97 L N 0.996 122.211 121.223 -0.013 0.000 2.079 97 L HA -0.124 4.221 4.340 0.007 0.000 0.210 97 L C 2.847 179.702 176.870 -0.026 0.000 1.081 97 L CA 0.968 55.797 54.840 -0.019 0.000 0.752 97 L CB -0.659 41.393 42.059 -0.013 0.000 0.896 97 L HN 0.239 nan 8.230 nan 0.000 0.433 98 S N -0.096 115.591 115.700 -0.021 0.000 2.368 98 S HA -0.183 4.291 4.470 0.007 0.000 0.225 98 S C 2.226 176.808 174.600 -0.030 0.000 1.030 98 S CA 1.203 59.388 58.200 -0.026 0.000 0.999 98 S CB -0.314 62.870 63.200 -0.027 0.000 0.844 98 S HN 0.514 nan 8.310 nan 0.000 0.459 99 A N 1.942 124.747 122.820 -0.024 0.000 1.883 99 A HA -0.183 4.142 4.320 0.007 0.000 0.217 99 A C 2.030 179.599 177.584 -0.025 0.000 1.186 99 A CA 1.912 53.937 52.037 -0.020 0.000 0.624 99 A CB -0.635 18.359 19.000 -0.009 0.000 0.822 99 A HN 0.471 nan 8.150 nan 0.000 0.444 100 K N -0.285 120.100 120.400 -0.026 0.000 2.020 100 K HA -0.190 4.134 4.320 0.007 0.000 0.212 100 K C 1.881 178.440 176.600 -0.068 0.000 1.050 100 K CA 2.041 58.309 56.287 -0.032 0.000 0.929 100 K CB -0.398 32.083 32.500 -0.033 0.000 0.714 100 K HN 0.503 nan 8.250 nan 0.000 0.443 101 I N 1.284 121.796 120.570 -0.098 0.000 2.226 101 I HA -0.280 3.895 4.170 0.007 0.000 0.245 101 I C 2.361 178.430 176.117 -0.080 0.000 1.100 101 I CA 1.327 62.528 61.300 -0.166 0.000 1.374 101 I CB -0.395 37.540 38.000 -0.107 0.000 1.057 101 I HN 0.151 nan 8.210 nan 0.000 0.413 102 V N -1.154 118.733 119.914 -0.045 0.000 2.407 102 V HA -0.220 3.904 4.120 0.007 0.000 0.248 102 V C 2.073 178.133 176.094 -0.057 0.000 1.055 102 V CA 1.990 64.262 62.300 -0.047 0.000 1.049 102 V CB -0.956 30.832 31.823 -0.057 0.000 0.662 102 V HN 0.424 nan 8.190 nan 0.000 0.455 103 N N 0.735 119.410 118.700 -0.042 0.000 2.188 103 N HA -0.156 4.589 4.740 0.007 0.000 0.184 103 N C 1.584 177.076 175.510 -0.031 0.000 1.018 103 N CA 1.834 54.868 53.050 -0.027 0.000 0.858 103 N CB -0.333 38.156 38.487 0.003 0.000 0.989 103 N HN 0.570 nan 8.380 nan 0.000 0.426 104 D N 1.343 121.724 120.400 -0.030 0.000 2.104 104 D HA -0.094 4.550 4.640 0.007 0.000 0.194 104 D C 1.915 178.110 176.300 -0.176 0.000 0.994 104 D CA 1.071 55.036 54.000 -0.059 0.000 0.830 104 D CB -0.391 40.352 40.800 -0.095 0.000 0.959 104 D HN 0.191 nan 8.370 nan 0.000 0.452 105 A N 0.983 123.806 122.820 0.005 0.000 1.892 105 A HA -0.288 4.036 4.320 0.007 0.000 0.218 105 A C 2.079 179.514 177.584 -0.249 0.000 1.188 105 A CA 2.170 54.142 52.037 -0.107 0.000 0.631 105 A CB -0.965 17.986 19.000 -0.083 0.000 0.822 105 A HN 0.215 nan 8.150 nan 0.000 0.447 106 N N 0.105 118.693 118.700 -0.186 0.000 2.094 106 N HA -0.166 4.578 4.740 0.007 0.000 0.191 106 N C 1.152 176.564 175.510 -0.163 0.000 1.023 106 N CA 1.910 54.852 53.050 -0.180 0.000 0.857 106 N CB -0.318 38.102 38.487 -0.112 0.000 1.013 106 N HN 0.454 nan 8.380 nan 0.000 0.426 107 D N -0.823 119.477 120.400 -0.167 0.000 2.144 107 D HA -0.072 4.573 4.640 0.007 0.000 0.200 107 D C 2.006 178.156 176.300 -0.249 0.000 0.978 107 D CA 0.599 54.517 54.000 -0.135 0.000 0.833 107 D CB -0.348 40.432 40.800 -0.034 0.000 0.961 107 D HN 0.084 nan 8.370 nan 0.000 0.470 108 V N 0.940 120.530 119.914 -0.540 0.000 2.343 108 V HA -0.202 3.922 4.120 0.007 0.000 0.247 108 V C 2.571 178.579 176.094 -0.143 0.000 1.051 108 V CA 1.071 63.070 62.300 -0.502 0.000 1.036 108 V CB -0.439 30.976 31.823 -0.680 0.000 0.654 108 V HN 0.203 nan 8.190 nan 0.000 0.451 109 L N -0.370 120.745 121.223 -0.180 0.000 2.046 109 L HA -0.195 4.149 4.340 0.007 0.000 0.208 109 L C 2.412 179.384 176.870 0.170 0.000 1.077 109 L CA 1.675 56.475 54.840 -0.068 0.000 0.747 109 L CB -0.776 41.015 42.059 -0.447 0.000 0.896 109 L HN 0.346 nan 8.230 nan 0.000 0.432 110 D N -0.002 120.448 120.400 0.083 0.000 2.117 110 D HA -0.178 4.466 4.640 0.007 0.000 0.197 110 D C 2.098 178.478 176.300 0.133 0.000 0.987 110 D CA 1.245 55.323 54.000 0.131 0.000 0.829 110 D CB -0.027 40.823 40.800 0.084 0.000 0.961 110 D HN 0.450 nan 8.370 nan 0.000 0.460 111 E N 0.368 120.658 120.200 0.150 0.000 2.106 111 E HA -0.082 4.272 4.350 0.007 0.000 0.192 111 E C 2.405 179.071 176.600 0.110 0.000 0.984 111 E CA 0.244 56.742 56.400 0.163 0.000 0.806 111 E CB -0.041 29.899 29.700 0.402 0.000 0.750 111 E HN 0.269 nan 8.360 nan 0.000 0.458 112 L N 0.670 122.048 121.223 0.258 0.000 2.191 112 L HA -0.123 4.222 4.340 0.007 0.000 0.212 112 L C 2.256 179.407 176.870 0.468 0.000 1.103 112 L CA 1.444 56.512 54.840 0.381 0.000 0.769 112 L CB -0.310 41.988 42.059 0.399 0.000 0.908 112 L HN 0.247 nan 8.230 nan 0.000 0.438 113 T N -4.160 110.567 114.554 0.288 0.000 3.174 113 T HA 0.305 4.659 4.350 0.007 0.000 0.269 113 T C 0.715 175.392 174.700 -0.038 0.000 1.017 113 T CA -0.464 61.734 62.100 0.162 0.000 0.899 113 T CB -0.024 68.899 68.868 0.092 0.000 1.077 113 T HN 0.147 nan 8.240 nan 0.000 0.552 114 L N 1.750 122.882 121.223 -0.151 0.000 3.739 114 L HA -0.268 4.077 4.340 0.007 0.000 0.442 114 L C -0.034 176.758 176.870 -0.131 0.000 1.241 114 L CA 0.329 54.997 54.840 -0.287 0.000 0.819 114 L CB -2.303 39.430 42.059 -0.545 0.000 1.679 114 L HN 0.549 nan 8.230 nan 0.000 0.889 115 N N -1.523 117.157 118.700 -0.033 0.000 2.708 115 N HA -0.229 4.515 4.740 0.007 0.000 0.251 115 N C 1.117 176.629 175.510 0.004 0.000 1.123 115 N CA 1.461 54.515 53.050 0.007 0.000 0.739 115 N CB -1.234 37.250 38.487 -0.005 0.000 1.113 115 N HN 0.975 nan 8.380 nan 0.000 0.561 116 G N -1.071 107.722 108.800 -0.011 0.000 2.258 116 G HA2 -0.235 3.730 3.960 0.007 0.000 0.274 116 G HA3 -0.235 3.730 3.960 0.007 0.000 0.274 116 G C 0.727 175.599 174.900 -0.046 0.000 1.021 116 G CA 1.406 46.489 45.100 -0.027 0.000 0.798 116 G HN 0.892 nan 8.290 nan 0.000 0.507 117 G N -1.506 107.258 108.800 -0.060 0.000 2.940 117 G HA2 0.464 4.429 3.960 0.007 0.000 0.164 117 G HA3 0.464 4.429 3.960 0.007 0.000 0.164 117 G C 0.818 175.675 174.900 -0.073 0.000 1.326 117 G CA 0.512 45.576 45.100 -0.059 0.000 1.020 117 G HN 0.479 nan 8.290 nan 0.000 0.586 118 R N -0.473 119.987 120.500 -0.066 0.000 2.275 118 R HA 0.237 4.582 4.340 0.007 0.000 0.199 118 R C 1.289 177.540 176.300 -0.081 0.000 0.989 118 R CA 0.557 56.618 56.100 -0.065 0.000 1.016 118 R CB -0.566 29.704 30.300 -0.049 0.000 0.918 118 R HN 0.677 nan 8.270 nan 0.000 0.473 122 T N -1.475 113.310 114.554 0.385 0.000 2.926 122 T HA 0.531 4.885 4.350 0.007 0.000 0.289 122 T C -2.398 172.485 174.700 0.305 0.000 1.054 122 T CA -2.027 60.228 62.100 0.257 0.000 1.015 122 T CB 2.400 71.374 68.868 0.178 0.000 1.167 122 T HN 0.037 nan 8.240 nan 0.000 0.526 123 P HA -0.034 nan 4.420 nan 0.000 0.218 123 P C 1.031 178.491 177.300 0.267 0.000 1.148 123 P CA 1.038 64.270 63.100 0.219 0.000 0.822 123 P CB 0.104 31.887 31.700 0.139 0.000 0.784 124 E N -0.076 120.256 120.200 0.220 0.000 2.047 124 E HA -0.126 4.228 4.350 0.007 0.000 0.191 124 E C 1.882 178.629 176.600 0.246 0.000 0.987 124 E CA 1.202 57.717 56.400 0.192 0.000 0.799 124 E CB -0.618 29.164 29.700 0.137 0.000 0.752 124 E HN 0.236 nan 8.360 nan 0.000 0.449 125 K N -0.018 120.570 120.400 0.312 0.000 2.103 125 K HA -0.161 4.163 4.320 0.007 0.000 0.207 125 K C 1.971 178.927 176.600 0.595 0.000 1.048 125 K CA 1.190 57.715 56.287 0.396 0.000 0.930 125 K CB -0.273 32.456 32.500 0.382 0.000 0.716 125 K HN 0.310 nan 8.250 nan 0.000 0.444 126 W N 1.949 123.488 121.300 0.399 0.000 2.355 126 W HA -0.317 4.346 4.660 0.005 0.000 0.309 126 W C 2.361 178.992 176.519 0.187 0.000 1.206 126 W CA 2.386 59.845 57.345 0.189 0.000 1.284 126 W CB -0.229 29.200 29.460 -0.051 0.000 1.145 126 W HN 0.222 nan 8.180 nan 0.000 0.502 127 Q N 0.774 120.661 119.800 0.145 0.000 2.124 127 Q HA -0.282 4.063 4.340 0.007 0.000 0.202 127 Q C 1.827 177.810 176.000 -0.029 0.000 0.977 127 Q CA 2.063 57.869 55.803 0.006 0.000 0.850 127 Q CB -1.183 27.610 28.738 0.092 0.000 0.901 127 Q HN 0.673 nan 8.270 nan 0.000 0.429 128 E N -1.421 118.822 120.200 0.073 0.000 2.110 128 E HA -0.112 4.243 4.350 0.007 0.000 0.193 128 E C 1.727 178.371 176.600 0.074 0.000 0.988 128 E CA 1.150 57.598 56.400 0.080 0.000 0.804 128 E CB -0.176 29.607 29.700 0.138 0.000 0.745 128 E HN 0.697 nan 8.360 nan 0.000 0.458 129 F N 0.482 120.380 119.950 -0.087 0.000 2.259 129 F HA -0.107 4.423 4.527 0.004 0.000 0.298 129 F C 1.896 177.513 175.800 -0.305 0.000 1.088 129 F CA 0.659 58.583 58.000 -0.127 0.000 1.358 129 F CB -0.238 38.749 39.000 -0.021 0.000 1.040 129 F HN -0.149 nan 8.300 nan 0.000 0.505 130 V N 2.470 122.020 119.914 -0.607 0.000 2.250 130 V HA -0.303 3.821 4.120 0.007 0.000 0.250 130 V C -0.248 175.588 176.094 -0.431 0.000 1.060 130 V CA 2.674 64.599 62.300 -0.624 0.000 1.030 130 V CB -2.088 29.464 31.823 -0.451 0.000 0.643 130 V HN 0.246 nan 8.190 nan 0.000 0.445 131 P HA -0.178 nan 4.420 nan 0.000 0.218 131 P C 1.630 178.789 177.300 -0.236 0.000 1.148 131 P CA 1.532 64.507 63.100 -0.208 0.000 0.822 131 P CB -0.118 31.501 31.700 -0.135 0.000 0.784 132 R N -0.513 119.804 120.500 -0.305 0.000 2.073 132 R HA -0.062 4.283 4.340 0.007 0.000 0.229 132 R C 2.275 178.399 176.300 -0.294 0.000 1.120 132 R CA 0.710 56.642 56.100 -0.280 0.000 0.967 132 R CB -0.896 29.304 30.300 -0.167 0.000 0.862 132 R HN 0.034 nan 8.270 nan 0.000 0.436 133 L N 1.575 122.428 121.223 -0.618 0.000 2.042 133 L HA -0.211 4.133 4.340 0.007 0.000 0.210 133 L C 2.056 178.879 176.870 -0.078 0.000 1.076 133 L CA 1.829 56.475 54.840 -0.322 0.000 0.749 133 L CB -0.418 41.286 42.059 -0.591 0.000 0.893 133 L HN 0.247 nan 8.230 nan 0.000 0.432 134 Q N -0.643 119.052 119.800 -0.176 0.000 2.096 134 Q HA -0.284 4.060 4.340 0.007 0.000 0.204 134 Q C 2.287 178.252 176.000 -0.059 0.000 0.982 134 Q CA 1.996 57.728 55.803 -0.118 0.000 0.850 134 Q CB -0.283 28.376 28.738 -0.132 0.000 0.901 134 Q HN 0.524 nan 8.270 nan 0.000 0.422 135 K N 0.236 120.587 120.400 -0.083 0.000 2.057 135 K HA -0.194 4.130 4.320 0.007 0.000 0.207 135 K C 1.658 178.271 176.600 0.022 0.000 1.049 135 K CA 1.332 57.568 56.287 -0.085 0.000 0.931 135 K CB -0.156 32.234 32.500 -0.184 0.000 0.714 135 K HN 0.254 nan 8.250 nan 0.000 0.440 136 W N 1.030 122.386 121.300 0.093 0.000 2.335 136 W HA -0.148 4.513 4.660 0.002 0.000 0.311 136 W C 1.946 178.685 176.519 0.367 0.000 1.213 136 W CA 0.793 58.308 57.345 0.285 0.000 1.274 136 W CB -0.143 29.552 29.460 0.393 0.000 1.148 136 W HN 0.050 nan 8.180 nan 0.000 0.498 137 I N 0.110 120.883 120.570 0.339 0.000 2.208 137 I HA -0.341 3.833 4.170 0.007 0.000 0.245 137 I C 2.296 178.486 176.117 0.122 0.000 1.097 137 I CA 1.480 62.757 61.300 -0.037 0.000 1.363 137 I CB -0.566 37.209 38.000 -0.374 0.000 1.051 137 I HN -0.036 nan 8.210 nan 0.000 0.413 138 R N 0.274 120.838 120.500 0.106 0.000 2.189 138 R HA -0.035 4.310 4.340 0.007 0.000 0.223 138 R C 2.238 178.625 176.300 0.144 0.000 1.092 138 R CA 0.981 57.132 56.100 0.085 0.000 0.989 138 R CB -0.195 30.118 30.300 0.021 0.000 0.876 138 R HN 0.389 nan 8.270 nan 0.000 0.457 139 I N -0.195 120.516 120.570 0.235 0.000 2.233 139 I HA -0.240 3.935 4.170 0.007 0.000 0.243 139 I C 1.552 177.795 176.117 0.211 0.000 1.093 139 I CA 1.278 62.697 61.300 0.197 0.000 1.380 139 I CB -0.154 37.981 38.000 0.224 0.000 1.067 139 I HN 0.019 nan 8.210 nan 0.000 0.413 140 F N 0.968 121.065 119.950 0.246 0.000 2.095 140 F HA -0.253 4.280 4.527 0.011 0.000 0.298 140 F C 2.638 178.516 175.800 0.130 0.000 1.104 140 F CA 1.583 59.719 58.000 0.226 0.000 1.232 140 F CB -1.017 38.196 39.000 0.355 0.000 0.987 140 F HN 0.007 nan 8.300 nan 0.000 0.475 141 A N -0.392 122.593 122.820 0.275 0.000 1.933 141 A HA -0.267 4.057 4.320 0.007 0.000 0.218 141 A C 1.845 179.494 177.584 0.109 0.000 1.175 141 A CA 2.140 54.266 52.037 0.149 0.000 0.628 141 A CB -1.140 17.906 19.000 0.077 0.000 0.814 141 A HN 0.421 nan 8.150 nan 0.000 0.444 142 D N -1.204 119.254 120.400 0.097 0.000 2.117 142 D HA -0.114 4.530 4.640 0.007 0.000 0.197 142 D C 1.942 178.273 176.300 0.052 0.000 0.987 142 D CA 1.948 55.983 54.000 0.058 0.000 0.829 142 D CB -0.087 40.737 40.800 0.040 0.000 0.961 142 D HN 0.351 nan 8.370 nan 0.000 0.460 143 T N -0.951 113.637 114.554 0.057 0.000 2.746 143 T HA -0.070 4.284 4.350 0.007 0.000 0.267 143 T C 1.891 176.624 174.700 0.056 0.000 1.039 143 T CA 1.325 63.449 62.100 0.040 0.000 1.142 143 T CB -0.920 67.959 68.868 0.018 0.000 0.866 143 T HN 0.333 nan 8.240 nan 0.000 0.444 144 G N 1.410 110.262 108.800 0.086 0.000 2.529 144 G HA2 -0.186 3.778 3.960 0.007 0.000 0.219 144 G HA3 -0.186 3.778 3.960 0.007 0.000 0.219 144 G C 1.845 176.779 174.900 0.056 0.000 1.177 144 G CA 1.130 46.281 45.100 0.084 0.000 0.773 144 G HN 0.597 nan 8.290 nan 0.000 0.573 145 A N 0.657 123.507 122.820 0.050 0.000 1.933 145 A HA -0.032 4.292 4.320 0.007 0.000 0.218 145 A C 2.428 180.028 177.584 0.026 0.000 1.175 145 A CA 1.618 53.675 52.037 0.034 0.000 0.628 145 A CB -0.372 18.646 19.000 0.030 0.000 0.814 145 A HN 0.397 nan 8.150 nan 0.000 0.444 146 R N -0.179 120.337 120.500 0.026 0.000 2.237 146 R HA -0.018 4.327 4.340 0.007 0.000 0.219 146 R C 0.351 176.663 176.300 0.021 0.000 1.080 146 R CA 1.058 57.170 56.100 0.020 0.000 0.995 146 R CB -0.209 30.101 30.300 0.017 0.000 0.875 146 R HN 0.479 nan 8.270 nan 0.000 0.462 147 N N -0.171 118.546 118.700 0.028 0.000 2.238 147 N HA 0.061 4.805 4.740 0.007 0.000 0.222 147 N C 0.452 175.977 175.510 0.025 0.000 1.133 147 N CA 0.631 53.699 53.050 0.030 0.000 0.854 147 N CB 1.599 40.112 38.487 0.043 0.000 1.041 147 N HN 0.344 nan 8.380 nan 0.000 0.510 148 G N 1.202 110.013 108.800 0.018 0.000 2.143 148 G HA2 -0.267 3.697 3.960 0.007 0.000 0.249 148 G HA3 -0.267 3.697 3.960 0.007 0.000 0.249 148 G C -0.006 174.893 174.900 -0.001 0.000 0.981 148 G CA -0.126 44.979 45.100 0.007 0.000 0.665 148 G HN 0.326 nan 8.290 nan 0.000 0.528 149 L N 2.027 123.255 121.223 0.009 0.000 2.453 149 L HA 0.648 4.993 4.340 0.007 0.000 0.272 149 L C 0.758 177.628 176.870 -0.000 0.000 1.182 149 L CA 0.714 55.553 54.840 -0.001 0.000 0.858 149 L CB 1.133 43.211 42.059 0.030 0.000 1.120 149 L HN 0.816 nan 8.230 nan 0.000 0.474 150 S N 3.328 119.018 115.700 -0.017 0.000 2.671 150 S HA 0.771 5.246 4.470 0.007 0.000 0.299 150 S C 0.883 175.490 174.600 0.011 0.000 1.116 150 S CA -0.291 57.911 58.200 0.002 0.000 0.912 150 S CB 1.281 64.477 63.200 -0.006 0.000 1.130 150 S HN 0.927 nan 8.310 nan 0.000 0.501 151 A N 1.081 123.932 122.820 0.052 0.000 1.948 151 A HA 0.134 4.458 4.320 0.007 0.000 0.220 151 A C 2.140 179.748 177.584 0.040 0.000 1.177 151 A CA 2.178 54.273 52.037 0.097 0.000 0.636 151 A CB -1.488 17.631 19.000 0.198 0.000 0.815 151 A HN 1.506 nan 8.150 nan 0.000 0.449 152 A N -1.584 121.246 122.820 0.017 0.000 2.169 152 A HA 0.481 4.805 4.320 0.007 0.000 0.210 152 A C 1.015 178.560 177.584 -0.066 0.000 1.168 152 A CA 1.207 53.239 52.037 -0.008 0.000 0.813 152 A CB -0.197 18.811 19.000 0.014 0.000 0.861 152 A HN 1.343 nan 8.150 nan 0.000 0.481 153 S N -2.864 112.774 115.700 -0.102 0.000 2.587 153 S HA 0.611 5.085 4.470 0.007 0.000 0.269 153 S C -0.218 174.231 174.600 -0.253 0.000 1.154 153 S CA 0.372 58.457 58.200 -0.191 0.000 0.824 153 S CB 0.749 63.866 63.200 -0.139 0.000 1.118 153 S HN 2.147 nan 8.310 nan 0.000 0.462 154 G N 0.349 108.876 108.800 -0.455 0.000 2.662 154 G HA2 0.261 4.226 3.960 0.007 0.000 0.686 154 G HA3 0.261 4.226 3.960 0.007 0.000 0.686 154 G C -1.230 173.254 174.900 -0.693 0.000 1.271 154 G CA -0.444 44.376 45.100 -0.468 0.000 0.816 154 G HN 1.114 nan 8.290 nan 0.000 0.608 158 G N 1.306 110.169 108.800 0.104 0.000 2.179 158 G HA2 -0.312 3.652 3.960 0.007 0.000 0.257 158 G HA3 -0.312 3.652 3.960 0.007 0.000 0.257 158 G C 0.386 175.352 174.900 0.110 0.000 1.010 158 G CA 0.802 45.955 45.100 0.088 0.000 0.736 158 G HN 0.473 nan 8.290 nan 0.000 0.513 159 T N -3.554 111.096 114.554 0.160 0.000 2.847 159 T HA 0.590 4.944 4.350 0.007 0.000 0.279 159 T C 1.052 175.882 174.700 0.217 0.000 0.984 159 T CA 0.466 62.648 62.100 0.135 0.000 0.988 159 T CB 1.682 70.593 68.868 0.072 0.000 1.040 159 T HN 0.158 nan 8.240 nan 0.000 0.528 160 E N 0.397 120.679 120.200 0.137 0.000 2.106 160 E HA 0.040 4.395 4.350 0.007 0.000 0.192 160 E C 0.576 177.299 176.600 0.205 0.000 0.984 160 E CA 1.111 57.605 56.400 0.157 0.000 0.806 160 E CB -0.178 29.570 29.700 0.081 0.000 0.750 160 E HN 0.638 nan 8.360 nan 0.000 0.458 161 K N -0.931 119.470 120.400 0.002 0.000 2.400 161 K HA 0.491 4.816 4.320 0.007 0.000 0.246 161 K C -0.168 175.941 176.600 -0.818 0.000 0.995 161 K CA -0.893 55.212 56.287 -0.303 0.000 0.840 161 K CB 2.067 34.481 32.500 -0.143 0.000 1.293 161 K HN 0.010 nan 8.250 nan 0.000 0.445 162 I N 1.947 121.784 120.570 -1.221 0.000 2.906 162 I HA -0.119 4.056 4.170 0.007 0.000 0.302 162 I C 0.843 176.668 176.117 -0.487 0.000 1.220 162 I CA 0.711 61.444 61.300 -0.946 0.000 1.441 162 I CB 0.039 37.614 38.000 -0.707 0.000 1.336 162 I HN 0.708 nan 8.210 nan 0.000 0.565 163 G N 4.146 112.734 108.800 -0.354 0.000 3.013 163 G HA2 0.441 4.406 3.960 0.007 0.000 0.278 163 G HA3 0.441 4.406 3.960 0.007 0.000 0.278 163 G C 0.671 175.452 174.900 -0.197 0.000 1.353 163 G CA -0.569 44.401 45.100 -0.216 0.000 1.043 163 G HN 0.365 nan 8.290 nan 0.000 0.523 164 V N 0.918 120.750 119.914 -0.138 0.000 2.324 164 V HA -0.237 3.887 4.120 0.007 0.000 0.250 164 V C 3.304 179.346 176.094 -0.086 0.000 1.060 164 V CA 2.921 65.149 62.300 -0.120 0.000 1.042 164 V CB -1.007 30.760 31.823 -0.093 0.000 0.650 164 V HN 0.832 nan 8.190 nan 0.000 0.450 165 A N -0.187 122.603 122.820 -0.051 0.000 1.908 165 A HA -0.273 4.051 4.320 0.007 0.000 0.218 165 A C 2.034 179.642 177.584 0.040 0.000 1.181 165 A CA 2.098 54.139 52.037 0.006 0.000 0.627 165 A CB -0.593 18.421 19.000 0.024 0.000 0.818 165 A HN 0.621 nan 8.150 nan 0.000 0.445 166 D N -0.016 120.385 120.400 0.002 0.000 2.097 166 D HA -0.116 4.528 4.640 0.007 0.000 0.197 166 D C 1.959 178.247 176.300 -0.019 0.000 0.984 166 D CA 1.458 55.473 54.000 0.026 0.000 0.826 166 D CB -0.333 40.460 40.800 -0.011 0.000 0.973 166 D HN 0.534 nan 8.370 nan 0.000 0.460 167 I N 1.025 121.529 120.570 -0.111 0.000 2.163 167 I HA -0.238 3.936 4.170 0.007 0.000 0.243 167 I C 2.599 178.668 176.117 -0.080 0.000 1.085 167 I CA 0.798 62.024 61.300 -0.124 0.000 1.347 167 I CB -0.249 37.638 38.000 -0.188 0.000 1.044 167 I HN -0.130 nan 8.210 nan 0.000 0.408 168 V N 0.217 120.089 119.914 -0.069 0.000 2.379 168 V HA -0.239 3.885 4.120 0.007 0.000 0.245 168 V C 2.499 178.552 176.094 -0.068 0.000 1.044 168 V CA 2.321 64.573 62.300 -0.080 0.000 1.036 168 V CB -0.835 30.949 31.823 -0.064 0.000 0.664 168 V HN 0.456 nan 8.190 nan 0.000 0.453 169 T N 0.626 115.207 114.554 0.045 0.000 2.652 169 T HA -0.221 4.133 4.350 0.007 0.000 0.267 169 T C 2.064 176.782 174.700 0.029 0.000 1.039 169 T CA 1.895 64.049 62.100 0.089 0.000 1.153 169 T CB -0.463 68.597 68.868 0.320 0.000 0.863 169 T HN 0.570 nan 8.240 nan 0.000 0.428 170 A N 1.328 124.182 122.820 0.056 0.000 1.902 170 A HA -0.033 4.292 4.320 0.007 0.000 0.217 170 A C 2.233 179.831 177.584 0.023 0.000 1.181 170 A CA 1.141 53.214 52.037 0.061 0.000 0.623 170 A CB -0.574 18.447 19.000 0.035 0.000 0.818 170 A HN 0.404 nan 8.150 nan 0.000 0.443 171 I N -0.531 120.019 120.570 -0.034 0.000 2.286 171 I HA -0.152 4.023 4.170 0.007 0.000 0.245 171 I C 2.430 178.500 176.117 -0.079 0.000 1.104 171 I CA 1.043 62.319 61.300 -0.041 0.000 1.397 171 I CB -1.383 36.578 38.000 -0.066 0.000 1.072 171 I HN 0.391 nan 8.210 nan 0.000 0.417 172 L N 0.639 121.729 121.223 -0.221 0.000 1.971 172 L HA -0.196 4.148 4.340 0.007 0.000 0.215 172 L C 2.400 179.079 176.870 -0.317 0.000 1.072 172 L CA 2.208 56.799 54.840 -0.415 0.000 0.758 172 L CB -0.837 40.725 42.059 -0.829 0.000 0.889 172 L HN 0.202 nan 8.230 nan 0.000 0.433 173 W N -0.508 120.750 121.300 -0.069 0.000 2.443 173 W HA -0.111 4.557 4.660 0.013 0.000 0.296 173 W C 2.767 179.304 176.519 0.029 0.000 1.202 173 W CA 1.288 58.607 57.345 -0.043 0.000 1.312 173 W CB -0.819 28.587 29.460 -0.089 0.000 1.120 173 W HN 0.337 nan 8.180 nan 0.000 0.536 174 T N -2.860 111.835 114.554 0.235 0.000 2.746 174 T HA -0.188 4.167 4.350 0.007 0.000 0.267 174 T C 1.540 176.346 174.700 0.178 0.000 1.039 174 T CA 1.920 64.127 62.100 0.179 0.000 1.142 174 T CB -1.053 67.884 68.868 0.115 0.000 0.866 174 T HN -0.035 nan 8.240 nan 0.000 0.444 175 T N 1.422 116.073 114.554 0.161 0.000 2.708 175 T HA -0.043 4.312 4.350 0.007 0.000 0.266 175 T C 2.042 176.870 174.700 0.214 0.000 1.037 175 T CA 1.267 63.483 62.100 0.194 0.000 1.146 175 T CB -0.738 68.272 68.868 0.236 0.000 0.865 175 T HN 0.248 nan 8.240 nan 0.000 0.435 176 V N 1.259 121.281 119.914 0.181 0.000 2.379 176 V HA -0.017 4.107 4.120 0.007 0.000 0.245 176 V C 2.678 178.896 176.094 0.206 0.000 1.044 176 V CA 1.722 64.040 62.300 0.030 0.000 1.036 176 V CB -1.011 30.793 31.823 -0.033 0.000 0.664 176 V HN 0.505 nan 8.190 nan 0.000 0.453 177 A N -0.220 122.737 122.820 0.229 0.000 1.892 177 A HA -0.285 4.039 4.320 0.007 0.000 0.218 177 A C 1.920 179.613 177.584 0.182 0.000 1.188 177 A CA 2.277 54.446 52.037 0.221 0.000 0.631 177 A CB -0.882 18.258 19.000 0.233 0.000 0.822 177 A HN 0.608 nan 8.150 nan 0.000 0.447 178 D N -1.038 119.474 120.400 0.186 0.000 2.310 178 D HA -0.058 4.586 4.640 0.007 0.000 0.212 178 D C 1.978 178.355 176.300 0.129 0.000 0.965 178 D CA 0.947 55.064 54.000 0.194 0.000 0.879 178 D CB -0.140 40.846 40.800 0.311 0.000 0.921 178 D HN 0.513 nan 8.370 nan 0.000 0.510 179 R N -1.300 119.216 120.500 0.025 0.000 2.307 179 R HA 0.193 4.538 4.340 0.007 0.000 0.200 179 R C -0.161 175.715 176.300 -0.706 0.000 0.893 179 R CA 0.069 55.988 56.100 -0.302 0.000 1.042 179 R CB 0.709 30.769 30.300 -0.401 0.000 1.059 179 R HN -0.006 nan 8.270 nan 0.000 0.530 180 F N 0.067 119.989 119.950 -0.046 0.000 2.771 180 F HA 0.343 4.875 4.527 0.007 0.000 0.365 180 F C -1.957 173.823 175.800 -0.033 0.000 1.169 180 F CA -2.566 55.384 58.000 -0.084 0.000 1.093 180 F CB 2.038 40.940 39.000 -0.163 0.000 1.363 180 F HN -0.250 nan 8.300 nan 0.000 0.496 181 P HA -0.219 nan 4.420 nan 0.000 0.218 181 P C 1.586 178.941 177.300 0.092 0.000 1.148 181 P CA 1.659 64.802 63.100 0.071 0.000 0.822 181 P CB 0.292 32.010 31.700 0.029 0.000 0.784 182 A N -0.700 122.178 122.820 0.097 0.000 1.933 182 A HA -0.178 4.147 4.320 0.007 0.000 0.218 182 A C 2.204 179.899 177.584 0.185 0.000 1.175 182 A CA 1.462 53.577 52.037 0.130 0.000 0.628 182 A CB -1.513 17.567 19.000 0.132 0.000 0.814 182 A HN 0.139 nan 8.150 nan 0.000 0.444 183 I N -0.827 119.870 120.570 0.211 0.000 2.286 183 I HA -0.201 3.973 4.170 0.007 0.000 0.245 183 I C 2.490 178.712 176.117 0.175 0.000 1.104 183 I CA 1.510 62.953 61.300 0.238 0.000 1.397 183 I CB -0.293 37.861 38.000 0.257 0.000 1.072 183 I HN 0.383 nan 8.210 nan 0.000 0.417 184 K N 1.447 121.947 120.400 0.168 0.000 2.059 184 K HA -0.219 4.105 4.320 0.007 0.000 0.212 184 K C 2.073 178.727 176.600 0.089 0.000 1.050 184 K CA 2.012 58.386 56.287 0.145 0.000 0.927 184 K CB -0.456 32.127 32.500 0.140 0.000 0.714 184 K HN 0.386 nan 8.250 nan 0.000 0.447 185 G N 1.036 109.877 108.800 0.068 0.000 2.408 185 G HA2 -0.192 3.772 3.960 0.007 0.000 0.217 185 G HA3 -0.192 3.772 3.960 0.007 0.000 0.217 185 G C 1.506 176.407 174.900 0.002 0.000 1.150 185 G CA 0.860 45.973 45.100 0.023 0.000 0.776 185 G HN 0.301 nan 8.290 nan 0.000 0.542 186 I N 0.413 120.999 120.570 0.028 0.000 2.252 186 I HA -0.115 4.060 4.170 0.007 0.000 0.245 186 I C 2.594 178.672 176.117 -0.064 0.000 1.102 186 I CA 0.732 62.025 61.300 -0.012 0.000 1.385 186 I CB -0.160 37.847 38.000 0.012 0.000 1.064 186 I HN 0.146 nan 8.210 nan 0.000 0.414 187 I N 0.589 121.125 120.570 -0.056 0.000 2.142 187 I HA -0.269 3.905 4.170 0.007 0.000 0.240 187 I C 2.454 178.522 176.117 -0.080 0.000 1.078 187 I CA 1.542 62.769 61.300 -0.121 0.000 1.343 187 I CB -0.460 37.499 38.000 -0.069 0.000 1.046 187 I HN 0.188 nan 8.210 nan 0.000 0.405 188 E N 0.745 120.905 120.200 -0.066 0.000 2.085 188 E HA -0.249 4.105 4.350 0.007 0.000 0.194 188 E C 1.588 178.081 176.600 -0.177 0.000 0.994 188 E CA 1.547 57.827 56.400 -0.200 0.000 0.801 188 E CB -0.117 29.429 29.700 -0.258 0.000 0.743 188 E HN 0.498 nan 8.360 nan 0.000 0.453 189 D N -0.660 119.668 120.400 -0.120 0.000 2.249 189 D HA -0.036 4.609 4.640 0.007 0.000 0.205 189 D C 1.747 177.991 176.300 -0.093 0.000 0.962 189 D CA 0.951 54.889 54.000 -0.103 0.000 0.860 189 D CB -0.069 40.685 40.800 -0.076 0.000 0.955 189 D HN 0.074 nan 8.370 nan 0.000 0.505 190 T N -0.882 113.613 114.554 -0.098 0.000 2.901 190 T HA 0.024 4.378 4.350 0.007 0.000 0.252 190 T C 0.997 175.647 174.700 -0.084 0.000 1.035 190 T CA 0.504 62.547 62.100 -0.095 0.000 1.142 190 T CB 0.263 69.060 68.868 -0.119 0.000 0.869 190 T HN -0.050 nan 8.240 nan 0.000 0.442 191 S N 1.041 116.687 115.700 -0.090 0.000 2.383 191 S HA 0.367 4.841 4.470 0.007 0.000 0.196 191 S C -2.416 172.187 174.600 0.004 0.000 1.364 191 S CA -1.370 56.800 58.200 -0.050 0.000 1.212 191 S CB 1.060 64.223 63.200 -0.063 0.000 1.171 191 S HN -0.094 nan 8.310 nan 0.000 0.456 192 P HA -0.158 nan 4.420 nan 0.000 0.217 192 P C 1.536 178.961 177.300 0.208 0.000 1.148 192 P CA 1.131 64.275 63.100 0.072 0.000 0.834 192 P CB -0.159 31.535 31.700 -0.010 0.000 0.783 193 I N -4.647 115.991 120.570 0.115 0.000 2.286 193 I HA -0.136 4.038 4.170 0.007 0.000 0.245 193 I C 1.822 178.004 176.117 0.108 0.000 1.104 193 I CA 1.553 62.917 61.300 0.106 0.000 1.397 193 I CB -0.695 37.343 38.000 0.063 0.000 1.072 193 I HN -0.205 nan 8.210 nan 0.000 0.417 194 I N 0.690 121.310 120.570 0.083 0.000 2.286 194 I HA -0.181 3.993 4.170 0.007 0.000 0.245 194 I C 2.491 178.655 176.117 0.078 0.000 1.104 194 I CA 1.332 62.662 61.300 0.051 0.000 1.397 194 I CB -1.274 36.677 38.000 -0.082 0.000 1.072 194 I HN 0.591 nan 8.210 nan 0.000 0.417 195 W N 2.273 123.530 121.300 -0.073 0.000 2.317 195 W HA -0.217 4.447 4.660 0.007 0.000 0.318 195 W C 2.495 179.020 176.519 0.011 0.000 1.227 195 W CA 2.512 59.838 57.345 -0.031 0.000 1.269 195 W CB -0.824 28.613 29.460 -0.038 0.000 1.155 195 W HN 0.128 nan 8.180 nan 0.000 0.484 196 G N 0.757 109.617 108.800 0.100 0.000 2.421 196 G HA2 -0.316 3.649 3.960 0.007 0.000 0.216 196 G HA3 -0.316 3.649 3.960 0.007 0.000 0.216 196 G C 1.378 176.158 174.900 -0.199 0.000 1.171 196 G CA 1.195 46.172 45.100 -0.205 0.000 0.775 196 G HN 0.382 nan 8.290 nan 0.000 0.543 197 L N 1.282 122.472 121.223 -0.055 0.000 2.012 197 L HA -0.056 4.289 4.340 0.007 0.000 0.210 197 L C 2.857 179.716 176.870 -0.017 0.000 1.073 197 L CA 2.627 57.460 54.840 -0.011 0.000 0.748 197 L CB -0.791 41.306 42.059 0.063 0.000 0.891 197 L HN 0.177 nan 8.230 nan 0.000 0.431 198 S N -0.501 115.179 115.700 -0.035 0.000 2.368 198 S HA -0.093 4.382 4.470 0.007 0.000 0.224 198 S C 1.971 176.512 174.600 -0.098 0.000 1.029 198 S CA 0.901 59.095 58.200 -0.010 0.000 0.988 198 S CB -0.291 62.946 63.200 0.061 0.000 0.838 198 S HN 0.409 nan 8.310 nan 0.000 0.462 199 R N 1.301 121.632 120.500 -0.282 0.000 2.115 199 R HA 0.152 4.496 4.340 0.007 0.000 0.226 199 R C 2.318 178.497 176.300 -0.201 0.000 1.100 199 R CA 0.794 56.695 56.100 -0.332 0.000 0.980 199 R CB -0.467 29.401 30.300 -0.719 0.000 0.875 199 R HN 0.417 nan 8.270 nan 0.000 0.445 200 R N 0.042 120.440 120.500 -0.170 0.000 2.081 200 R HA -0.047 4.298 4.340 0.007 0.000 0.235 200 R C 2.320 178.631 176.300 0.018 0.000 1.131 200 R CA 1.286 57.349 56.100 -0.062 0.000 0.960 200 R CB -0.433 29.841 30.300 -0.042 0.000 0.856 200 R HN -0.021 nan 8.270 nan 0.000 0.436 201 V N 1.082 121.019 119.914 0.038 0.000 2.295 201 V HA -0.199 3.926 4.120 0.007 0.000 0.246 201 V C 2.368 178.488 176.094 0.043 0.000 1.049 201 V CA 1.924 64.263 62.300 0.065 0.000 1.024 201 V CB -0.376 31.481 31.823 0.056 0.000 0.648 201 V HN 0.317 nan 8.190 nan 0.000 0.447 202 V N -1.264 118.663 119.914 0.021 0.000 3.217 202 V HA 0.111 4.235 4.120 0.007 0.000 0.264 202 V C 2.263 178.379 176.094 0.037 0.000 1.135 202 V CA 1.391 63.712 62.300 0.034 0.000 1.142 202 V CB -0.931 30.913 31.823 0.035 0.000 0.754 202 V HN 0.352 nan 8.190 nan 0.000 0.484 203 A N 1.456 124.288 122.820 0.021 0.000 2.067 203 A HA 0.038 4.362 4.320 0.007 0.000 0.219 203 A C 1.631 179.242 177.584 0.045 0.000 1.158 203 A CA 1.216 53.269 52.037 0.026 0.000 0.661 203 A CB -1.133 17.870 19.000 0.005 0.000 0.801 203 A HN 0.831 nan 8.150 nan 0.000 0.452 204 T N -2.637 111.954 114.554 0.062 0.000 2.932 204 T HA 0.417 4.772 4.350 0.007 0.000 0.312 204 T C 1.283 176.023 174.700 0.066 0.000 1.071 204 T CA 0.022 62.166 62.100 0.074 0.000 1.128 204 T CB 1.209 70.143 68.868 0.109 0.000 0.984 204 T HN 0.632 nan 8.240 nan 0.000 0.549 205 A N 4.197 127.049 122.820 0.053 0.000 1.884 205 A HA -0.033 4.292 4.320 0.007 0.000 0.219 205 A C 0.024 177.639 177.584 0.052 0.000 1.197 205 A CA 1.605 53.669 52.037 0.044 0.000 0.637 205 A CB -2.097 16.921 19.000 0.031 0.000 0.827 205 A HN 0.766 nan 8.150 nan 0.000 0.450 206 P HA -0.104 nan 4.420 nan 0.000 0.216 206 P C 1.329 178.683 177.300 0.091 0.000 1.150 206 P CA 0.909 64.049 63.100 0.067 0.000 0.837 206 P CB -0.088 31.643 31.700 0.051 0.000 0.786 207 L N -1.787 119.493 121.223 0.095 0.000 2.270 207 L HA 0.059 4.403 4.340 0.007 0.000 0.210 207 L C 2.392 179.311 176.870 0.082 0.000 1.104 207 L CA 0.874 55.769 54.840 0.091 0.000 0.804 207 L CB -0.938 41.172 42.059 0.084 0.000 0.937 207 L HN -0.075 nan 8.230 nan 0.000 0.450 208 A N 0.502 123.367 122.820 0.075 0.000 1.898 208 A HA -0.123 4.201 4.320 0.007 0.000 0.216 208 A C 2.534 180.164 177.584 0.078 0.000 1.181 208 A CA 1.658 53.740 52.037 0.074 0.000 0.620 208 A CB -0.526 18.511 19.000 0.061 0.000 0.819 208 A HN 0.359 nan 8.150 nan 0.000 0.442 209 A N -0.521 122.339 122.820 0.068 0.000 1.898 209 A HA 0.005 4.329 4.320 0.007 0.000 0.216 209 A C 2.118 179.742 177.584 0.067 0.000 1.181 209 A CA 1.643 53.716 52.037 0.059 0.000 0.620 209 A CB -0.597 18.431 19.000 0.047 0.000 0.819 209 A HN 0.674 nan 8.150 nan 0.000 0.442 210 L N 0.673 121.948 121.223 0.087 0.000 2.046 210 L HA -0.180 4.165 4.340 0.007 0.000 0.208 210 L C 2.022 178.940 176.870 0.079 0.000 1.077 210 L CA 2.632 57.533 54.840 0.102 0.000 0.747 210 L CB -0.844 41.300 42.059 0.142 0.000 0.896 210 L HN 0.511 nan 8.230 nan 0.000 0.432 211 N N -1.090 117.663 118.700 0.087 0.000 2.084 211 N HA -0.190 4.554 4.740 0.007 0.000 0.190 211 N C 1.835 177.441 175.510 0.160 0.000 1.030 211 N CA 1.868 54.974 53.050 0.094 0.000 0.849 211 N CB -0.252 38.320 38.487 0.142 0.000 1.012 211 N HN 0.406 nan 8.380 nan 0.000 0.423 212 S N -0.665 115.136 115.700 0.169 0.000 2.368 212 S HA -0.148 4.327 4.470 0.007 0.000 0.224 212 S C 1.920 176.590 174.600 0.117 0.000 1.029 212 S CA 1.207 59.519 58.200 0.186 0.000 0.988 212 S CB -0.359 62.907 63.200 0.109 0.000 0.838 212 S HN 0.461 nan 8.310 nan 0.000 0.462 213 K N 1.509 121.934 120.400 0.041 0.000 2.147 213 K HA 0.054 4.378 4.320 0.007 0.000 0.205 213 K C 2.218 178.735 176.600 -0.138 0.000 1.049 213 K CA 1.512 57.777 56.287 -0.036 0.000 0.936 213 K CB -0.881 31.593 32.500 -0.043 0.000 0.722 213 K HN 0.447 nan 8.250 nan 0.000 0.446 214 S N -0.092 115.526 115.700 -0.136 0.000 2.387 214 S HA 0.098 4.572 4.470 0.007 0.000 0.226 214 S C 1.564 176.026 174.600 -0.230 0.000 1.026 214 S CA 1.289 59.293 58.200 -0.326 0.000 0.972 214 S CB -0.422 62.737 63.200 -0.068 0.000 0.814 214 S HN 0.501 nan 8.310 nan 0.000 0.477 215 F N 2.563 122.499 119.950 -0.024 0.000 2.134 215 F HA -0.103 4.430 4.527 0.010 0.000 0.299 215 F C 2.517 178.300 175.800 -0.029 0.000 1.097 215 F CA 1.184 59.193 58.000 0.015 0.000 1.264 215 F CB -0.592 38.424 39.000 0.027 0.000 1.001 215 F HN 0.364 nan 8.300 nan 0.000 0.479 216 E N -0.183 120.086 120.200 0.114 0.000 2.152 216 E HA -0.219 4.135 4.350 0.007 0.000 0.192 216 E C 1.888 178.470 176.600 -0.031 0.000 0.983 216 E CA 1.367 57.789 56.400 0.036 0.000 0.818 216 E CB -0.630 29.079 29.700 0.015 0.000 0.758 216 E HN 0.570 nan 8.360 nan 0.000 0.467 217 E N -0.114 119.983 120.200 -0.171 0.000 2.122 217 E HA -0.095 4.259 4.350 0.007 0.000 0.190 217 E C 0.824 177.395 176.600 -0.047 0.000 0.977 217 E CA 0.654 56.919 56.400 -0.225 0.000 0.820 217 E CB 0.173 29.563 29.700 -0.516 0.000 0.770 217 E HN 0.300 nan 8.360 nan 0.000 0.462 218 Y N -0.519 119.833 120.300 0.086 0.000 2.467 218 Y HA 0.366 4.920 4.550 0.007 0.000 0.250 218 Y C 1.242 177.203 175.900 0.100 0.000 1.155 218 Y CA 0.071 58.220 58.100 0.083 0.000 1.249 218 Y CB 0.370 38.871 38.460 0.068 0.000 1.146 218 Y HN 0.172 nan 8.280 nan 0.000 0.524 219 G N 2.280 111.226 108.800 0.243 0.000 2.574 219 G HA2 -0.436 3.528 3.960 0.007 0.000 0.286 219 G HA3 -0.436 3.528 3.960 0.007 0.000 0.286 219 G C 0.908 176.001 174.900 0.321 0.000 1.212 219 G CA 0.598 45.837 45.100 0.231 0.000 0.979 219 G HN 0.459 nan 8.290 nan 0.000 0.557 220 N N 1.654 120.495 118.700 0.235 0.000 2.322 220 N HA 0.486 5.230 4.740 0.007 0.000 0.194 220 N C 0.920 176.535 175.510 0.174 0.000 1.126 220 N CA 1.300 54.495 53.050 0.242 0.000 0.845 220 N CB -0.403 38.152 38.487 0.115 0.000 0.976 220 N HN 1.420 nan 8.380 nan 0.000 0.475 221 A N 0.131 123.056 122.820 0.174 0.000 2.520 221 A HA 0.161 4.485 4.320 0.007 0.000 0.235 221 A C 0.303 178.014 177.584 0.211 0.000 1.065 221 A CA -0.134 51.992 52.037 0.149 0.000 0.764 221 A CB 0.098 19.158 19.000 0.101 0.000 1.002 221 A HN 0.449 nan 8.150 nan 0.000 0.502 222 Y N 1.298 121.647 120.300 0.081 0.000 2.808 222 Y HA 0.094 4.649 4.550 0.007 0.000 0.244 222 Y C 2.180 178.108 175.900 0.046 0.000 1.033 222 Y CA 1.340 59.530 58.100 0.149 0.000 1.415 222 Y CB -0.104 38.559 38.460 0.339 0.000 1.420 222 Y HN 0.800 nan 8.280 nan 0.000 0.484 223 C N -0.371 118.770 119.300 -0.265 0.000 3.188 223 C HA 0.654 5.118 4.460 0.007 0.000 0.315 223 C C 2.073 176.837 174.990 -0.377 0.000 1.285 223 C CA 0.272 58.896 59.018 -0.657 0.000 1.729 223 C CB -0.256 26.751 27.740 -1.222 0.000 2.257 223 C HN 0.572 nan 8.230 nan 0.000 0.645 224 G N 1.178 109.855 108.800 -0.205 0.000 2.632 224 G HA2 0.463 4.428 3.960 0.007 0.000 0.220 224 G HA3 0.463 4.428 3.960 0.007 0.000 0.220 224 G C 1.030 175.848 174.900 -0.136 0.000 1.439 224 G CA 1.042 46.078 45.100 -0.107 0.000 0.934 224 G HN 1.618 nan 8.290 nan 0.000 0.536 225 G N -0.503 108.224 108.800 -0.122 0.000 2.697 225 G HA2 -0.225 3.739 3.960 0.007 0.000 0.240 225 G HA3 -0.225 3.739 3.960 0.007 0.000 0.240 225 G C 0.733 175.596 174.900 -0.062 0.000 1.346 225 G CA 0.478 45.508 45.100 -0.116 0.000 0.887 225 G HN 0.368 nan 8.290 nan 0.000 0.569 226 E N -0.832 119.333 120.200 -0.057 0.000 2.150 226 E HA -0.081 4.274 4.350 0.007 0.000 0.193 226 E C 2.586 179.186 176.600 -0.000 0.000 0.985 226 E CA 1.219 57.604 56.400 -0.025 0.000 0.814 226 E CB -0.149 29.533 29.700 -0.029 0.000 0.752 226 E HN 0.530 nan 8.360 nan 0.000 0.466 227 I N 1.789 122.347 120.570 -0.019 0.000 2.286 227 I HA -0.247 3.927 4.170 0.007 0.000 0.248 227 I C 2.256 178.429 176.117 0.094 0.000 1.115 227 I CA 1.545 62.856 61.300 0.019 0.000 1.392 227 I CB -0.287 37.693 38.000 -0.034 0.000 1.065 227 I HN 0.081 nan 8.210 nan 0.000 0.418 228 E N 0.516 120.756 120.200 0.066 0.000 2.085 228 E HA -0.282 4.073 4.350 0.007 0.000 0.194 228 E C 2.179 178.875 176.600 0.159 0.000 0.994 228 E CA 1.500 57.991 56.400 0.151 0.000 0.801 228 E CB -0.108 29.676 29.700 0.139 0.000 0.743 228 E HN 0.502 nan 8.360 nan 0.000 0.453 229 K N 0.250 120.707 120.400 0.094 0.000 2.074 229 K HA -0.168 4.156 4.320 0.007 0.000 0.209 229 K C 2.524 179.174 176.600 0.083 0.000 1.048 229 K CA 1.692 58.024 56.287 0.076 0.000 0.926 229 K CB -0.256 32.269 32.500 0.042 0.000 0.713 229 K HN 0.208 nan 8.250 nan 0.000 0.444 230 S N 1.293 117.057 115.700 0.107 0.000 2.387 230 S HA -0.109 4.366 4.470 0.007 0.000 0.226 230 S C 2.052 176.721 174.600 0.116 0.000 1.026 230 S CA 0.617 58.900 58.200 0.139 0.000 0.972 230 S CB -0.360 62.950 63.200 0.183 0.000 0.814 230 S HN 0.168 nan 8.310 nan 0.000 0.477 231 L N 2.121 123.411 121.223 0.112 0.000 2.042 231 L HA 0.049 4.393 4.340 0.007 0.000 0.210 231 L C 2.742 179.485 176.870 -0.213 0.000 1.076 231 L CA 1.626 56.300 54.840 -0.277 0.000 0.749 231 L CB -0.759 41.103 42.059 -0.327 0.000 0.893 231 L HN 0.216 nan 8.230 nan 0.000 0.432 232 R N -0.224 120.352 120.500 0.127 0.000 2.105 232 R HA -0.182 4.162 4.340 0.007 0.000 0.239 232 R C 2.258 178.554 176.300 -0.007 0.000 1.135 232 R CA 1.583 57.785 56.100 0.170 0.000 0.967 232 R CB -0.355 30.020 30.300 0.125 0.000 0.861 232 R HN 0.464 nan 8.270 nan 0.000 0.442 233 K N 0.196 120.576 120.400 -0.034 0.000 2.097 233 K HA -0.101 4.223 4.320 0.007 0.000 0.206 233 K C 2.035 178.558 176.600 -0.128 0.000 1.049 233 K CA 1.654 57.911 56.287 -0.049 0.000 0.933 233 K CB 0.027 32.523 32.500 -0.006 0.000 0.717 233 K HN 0.178 nan 8.250 nan 0.000 0.442 234 V N -3.724 116.025 119.914 -0.275 0.000 3.307 234 V HA 0.286 4.410 4.120 0.007 0.000 0.253 234 V C 1.240 176.847 176.094 -0.812 0.000 1.149 234 V CA 0.863 62.882 62.300 -0.469 0.000 1.112 234 V CB 0.623 32.125 31.823 -0.535 0.000 0.777 234 V HN 0.100 nan 8.190 nan 0.000 0.464 235 A N -0.116 122.239 122.820 -0.775 0.000 2.606 235 A HA 0.661 4.985 4.320 0.007 0.000 0.290 235 A C 0.899 178.384 177.584 -0.165 0.000 1.174 235 A CA 0.066 51.656 52.037 -0.745 0.000 0.958 235 A CB 0.016 18.311 19.000 -1.174 0.000 1.194 235 A HN 0.438 nan 8.150 nan 0.000 0.526 236 S N 0.000 115.639 115.700 -0.102 0.000 2.498 236 S HA 0.000 4.474 4.470 0.007 0.000 0.327 236 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 236 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517