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 1gz6_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGGGLG RAYALAFAER GALVVVNDLG GDFKGVGKGS DATA SEQUENCE SAADKVVEEI RRRGGKAVAN YDSVEAGEKL VKTALDTFGR IDVVVNNAGI DATA SEQUENCE LRDRSFSRIS DEDWDIIQRV HLRGSFQVTR AAWDHXKKQN YGRIIXTASA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANTLVIEG RKNNIHCNTI APNAGSRXTE DATA SEQUENCE TVXPEDLVEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRKRNQ PXTPEAVRDN WVKICDFSNA SKPKSIQEST GGIIEVLHKI DATA SEQUENCE DS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.558 174.600 -0.071 0.000 1.055 3 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 4 P HA 0.325 nan 4.420 nan 0.000 0.271 4 P C -0.889 176.354 177.300 -0.097 0.000 1.216 4 P CA -0.368 62.690 63.100 -0.069 0.000 0.771 4 P CB 0.204 31.884 31.700 -0.034 0.000 0.864 5 L N 3.866 124.993 121.223 -0.160 0.000 2.433 5 L HA 0.237 4.577 4.340 0.000 0.000 0.275 5 L C 1.239 178.044 176.870 -0.108 0.000 1.128 5 L CA -0.092 54.556 54.840 -0.321 0.000 0.875 5 L CB -0.061 41.740 42.059 -0.431 0.000 1.171 5 L HN 0.274 nan 8.230 nan 0.000 0.463 6 R N 3.002 123.468 120.500 -0.057 0.000 2.919 6 R HA 0.492 4.832 4.340 0.000 0.000 0.260 6 R C -0.769 175.377 176.300 -0.256 0.000 1.067 6 R CA -0.704 55.395 56.100 -0.001 0.000 1.003 6 R CB 1.370 31.696 30.300 0.042 0.000 1.192 6 R HN 0.359 nan 8.270 nan 0.000 0.488 7 F N 0.007 120.035 119.950 0.131 0.000 2.810 7 F HA 0.209 4.736 4.527 0.000 0.000 0.353 7 F C -0.110 175.687 175.800 -0.005 0.000 1.227 7 F CA -0.608 57.438 58.000 0.076 0.000 1.210 7 F CB 0.672 39.768 39.000 0.160 0.000 1.039 7 F HN 0.151 nan 8.300 nan 0.000 0.509 8 D N 0.994 121.440 120.400 0.076 0.000 2.450 8 D HA 0.238 4.878 4.640 0.000 0.000 0.247 8 D C 1.339 177.621 176.300 -0.029 0.000 1.162 8 D CA 1.431 55.443 54.000 0.020 0.000 0.879 8 D CB 1.223 42.024 40.800 0.001 0.000 1.163 8 D HN 0.617 nan 8.370 nan 0.000 0.472 9 G N 2.547 111.320 108.800 -0.045 0.000 2.143 9 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 9 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 9 G C 0.299 175.146 174.900 -0.088 0.000 0.981 9 G CA -0.201 44.855 45.100 -0.073 0.000 0.665 9 G HN 0.426 nan 8.290 nan 0.000 0.528 10 R N -0.252 120.213 120.500 -0.059 0.000 2.474 10 R HA 0.621 4.961 4.340 0.000 0.000 0.295 10 R C -0.264 175.969 176.300 -0.111 0.000 0.980 10 R CA -0.707 55.364 56.100 -0.048 0.000 0.934 10 R CB 1.896 32.248 30.300 0.087 0.000 1.101 10 R HN 0.137 nan 8.270 nan 0.000 0.469 11 V N 3.507 123.348 119.914 -0.121 0.000 2.370 11 V HA 0.297 4.417 4.120 0.000 0.000 0.283 11 V C -0.104 175.882 176.094 -0.179 0.000 1.023 11 V CA -0.693 61.502 62.300 -0.174 0.000 0.857 11 V CB 1.826 33.603 31.823 -0.077 0.000 0.985 11 V HN 0.382 nan 8.190 nan 0.000 0.443 12 V N 6.551 126.303 119.914 -0.271 0.000 2.409 12 V HA 0.461 4.581 4.120 0.000 0.000 0.291 12 V C -0.387 175.545 176.094 -0.270 0.000 1.020 12 V CA -0.637 61.426 62.300 -0.394 0.000 0.848 12 V CB 1.696 33.016 31.823 -0.839 0.000 0.990 12 V HN 0.677 nan 8.190 nan 0.000 0.430 13 L N 7.044 128.143 121.223 -0.207 0.000 2.287 13 L HA 0.718 5.058 4.340 0.000 0.000 0.287 13 L C -0.583 176.220 176.870 -0.112 0.000 1.022 13 L CA 0.135 54.906 54.840 -0.115 0.000 0.814 13 L CB 1.618 43.636 42.059 -0.069 0.000 1.217 13 L HN 0.430 nan 8.230 nan 0.000 0.420 14 V N 4.049 123.928 119.914 -0.058 0.000 2.350 14 V HA 0.423 4.543 4.120 0.000 0.000 0.285 14 V C 0.308 176.424 176.094 0.037 0.000 1.014 14 V CA -0.360 61.949 62.300 0.015 0.000 0.831 14 V CB 1.548 33.428 31.823 0.096 0.000 1.000 14 V HN 0.892 nan 8.190 nan 0.000 0.433 15 T N 1.128 115.709 114.554 0.045 0.000 2.907 15 T HA 0.514 4.864 4.350 0.000 0.000 0.298 15 T C 1.082 175.819 174.700 0.060 0.000 1.017 15 T CA 0.468 62.590 62.100 0.037 0.000 1.118 15 T CB 1.280 70.165 68.868 0.027 0.000 0.948 15 T HN 1.929 nan 8.240 nan 0.000 0.531 16 G N 1.588 110.414 108.800 0.044 0.000 2.249 16 G HA2 -0.071 3.890 3.960 0.000 0.000 0.273 16 G HA3 -0.071 3.890 3.960 0.000 0.000 0.273 16 G C 0.664 175.596 174.900 0.052 0.000 1.036 16 G CA -0.019 45.110 45.100 0.048 0.000 0.824 16 G HN 1.612 nan 8.290 nan 0.000 0.504 17 A N -0.295 122.556 122.820 0.051 0.000 2.327 17 A HA 0.585 4.905 4.320 0.000 0.000 0.228 17 A C 2.212 179.814 177.584 0.029 0.000 1.275 17 A CA 1.529 53.595 52.037 0.048 0.000 0.875 17 A CB -0.162 18.875 19.000 0.063 0.000 0.925 17 A HN 1.441 nan 8.150 nan 0.000 0.493 18 G N -0.891 107.928 108.800 0.032 0.000 2.572 18 G HA2 0.402 4.362 3.960 0.000 0.000 0.216 18 G HA3 0.402 4.362 3.960 0.000 0.000 0.216 18 G C 0.657 175.568 174.900 0.018 0.000 1.133 18 G CA 0.808 45.928 45.100 0.033 0.000 0.791 18 G HN 0.954 nan 8.290 nan 0.000 0.538 19 G N -2.925 105.876 108.800 0.001 0.000 2.606 19 G HA2 0.580 4.541 3.960 0.000 0.000 0.300 19 G HA3 0.580 4.541 3.960 0.000 0.000 0.300 19 G C 0.544 175.411 174.900 -0.054 0.000 1.360 19 G CA 0.283 45.371 45.100 -0.018 0.000 0.783 19 G HN 1.176 nan 8.290 nan 0.000 0.484 20 G N -0.648 108.109 108.800 -0.071 0.000 2.672 20 G HA2 -0.289 3.671 3.960 0.000 0.000 0.324 20 G HA3 -0.289 3.671 3.960 0.000 0.000 0.324 20 G C 1.429 176.211 174.900 -0.197 0.000 1.286 20 G CA 1.140 46.175 45.100 -0.108 0.000 1.004 20 G HN 1.277 nan 8.290 nan 0.000 0.548 21 L N 1.278 122.349 121.223 -0.254 0.000 2.027 21 L HA 0.091 4.431 4.340 0.000 0.000 0.206 21 L C 3.396 179.713 176.870 -0.922 0.000 1.074 21 L CA 1.865 56.355 54.840 -0.583 0.000 0.745 21 L CB -1.027 40.784 42.059 -0.413 0.000 0.898 21 L HN 0.733 nan 8.230 nan 0.000 0.433 22 G N -0.050 108.521 108.800 -0.381 0.000 2.476 22 G HA2 -0.341 3.620 3.960 0.000 0.000 0.218 22 G HA3 -0.341 3.620 3.960 0.000 0.000 0.218 22 G C 1.707 176.566 174.900 -0.069 0.000 1.164 22 G CA 1.068 46.116 45.100 -0.087 0.000 0.768 22 G HN 0.305 nan 8.290 nan 0.000 0.560 23 R N 0.657 121.097 120.500 -0.100 0.000 2.083 23 R HA 0.024 4.365 4.340 0.000 0.000 0.237 23 R C 2.815 179.081 176.300 -0.057 0.000 1.137 23 R CA 1.668 57.740 56.100 -0.048 0.000 0.951 23 R CB -0.484 29.786 30.300 -0.049 0.000 0.851 23 R HN 0.276 nan 8.270 nan 0.000 0.434 24 A N 0.225 122.947 122.820 -0.164 0.000 1.933 24 A HA -0.158 4.162 4.320 0.000 0.000 0.218 24 A C 1.998 179.585 177.584 0.004 0.000 1.175 24 A CA 1.277 53.241 52.037 -0.122 0.000 0.628 24 A CB -0.838 18.042 19.000 -0.199 0.000 0.814 24 A HN 0.578 nan 8.150 nan 0.000 0.444 25 Y N -0.324 120.002 120.300 0.043 0.000 2.145 25 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 25 Y C 3.016 179.043 175.900 0.212 0.000 1.145 25 Y CA 0.490 58.643 58.100 0.089 0.000 1.148 25 Y CB -0.372 38.206 38.460 0.197 0.000 0.981 25 Y HN 0.357 nan 8.280 nan 0.000 0.507 26 A N 0.594 123.615 122.820 0.335 0.000 1.883 26 A HA -0.176 4.144 4.320 0.000 0.000 0.217 26 A C 2.213 179.898 177.584 0.168 0.000 1.186 26 A CA 1.552 53.732 52.037 0.238 0.000 0.624 26 A CB -1.107 17.969 19.000 0.126 0.000 0.822 26 A HN 0.476 nan 8.150 nan 0.000 0.444 27 L N -0.930 120.356 121.223 0.104 0.000 2.046 27 L HA -0.206 4.134 4.340 0.000 0.000 0.208 27 L C 3.112 180.016 176.870 0.056 0.000 1.077 27 L CA 1.072 55.950 54.840 0.063 0.000 0.747 27 L CB -0.542 41.536 42.059 0.031 0.000 0.896 27 L HN 0.465 nan 8.230 nan 0.000 0.432 28 A N -0.211 122.631 122.820 0.036 0.000 1.873 28 A HA -0.193 4.127 4.320 0.000 0.000 0.215 28 A C 2.020 179.566 177.584 -0.064 0.000 1.186 28 A CA 1.358 53.371 52.037 -0.039 0.000 0.616 28 A CB -0.773 18.160 19.000 -0.112 0.000 0.823 28 A HN 0.255 nan 8.150 nan 0.000 0.442 29 F N 0.297 120.194 119.950 -0.088 0.000 2.102 29 F HA -0.130 4.398 4.527 0.000 0.000 0.298 29 F C 2.837 178.570 175.800 -0.111 0.000 1.105 29 F CA 1.219 59.075 58.000 -0.240 0.000 1.239 29 F CB -0.649 38.158 39.000 -0.322 0.000 0.991 29 F HN 0.251 nan 8.300 nan 0.000 0.474 30 A N -0.699 122.209 122.820 0.147 0.000 1.972 30 A HA -0.198 4.122 4.320 0.000 0.000 0.219 30 A C 2.219 179.848 177.584 0.074 0.000 1.169 30 A CA 1.676 53.759 52.037 0.078 0.000 0.635 30 A CB -0.652 18.381 19.000 0.055 0.000 0.810 30 A HN 0.338 nan 8.150 nan 0.000 0.446 31 E N 0.141 120.386 120.200 0.074 0.000 2.274 31 E HA -0.122 4.228 4.350 0.000 0.000 0.194 31 E C 0.865 177.520 176.600 0.091 0.000 0.996 31 E CA 0.513 56.952 56.400 0.065 0.000 0.840 31 E CB -0.065 29.664 29.700 0.048 0.000 0.772 31 E HN 0.398 nan 8.360 nan 0.000 0.491 32 R N -0.669 119.918 120.500 0.145 0.000 2.480 32 R HA 0.187 4.527 4.340 0.000 0.000 0.277 32 R C 1.116 177.568 176.300 0.253 0.000 1.008 32 R CA 0.481 56.718 56.100 0.228 0.000 1.090 32 R CB 0.245 30.790 30.300 0.408 0.000 1.234 32 R HN 0.268 nan 8.270 nan 0.000 0.549 33 G N 0.149 109.044 108.800 0.158 0.000 2.213 33 G HA2 -0.298 3.662 3.960 0.000 0.000 0.236 33 G HA3 -0.298 3.662 3.960 0.000 0.000 0.236 33 G C 0.398 175.350 174.900 0.087 0.000 0.991 33 G CA -0.008 45.160 45.100 0.115 0.000 0.629 33 G HN 0.580 nan 8.290 nan 0.000 0.517 34 A N 0.402 123.297 122.820 0.125 0.000 2.445 34 A HA 0.657 4.977 4.320 0.000 0.000 0.242 34 A C 0.550 178.048 177.584 -0.144 0.000 1.075 34 A CA 0.136 52.182 52.037 0.015 0.000 0.777 34 A CB 0.283 19.278 19.000 -0.009 0.000 1.013 34 A HN 0.885 nan 8.150 nan 0.000 0.493 35 L N 2.920 123.955 121.223 -0.313 0.000 2.261 35 L HA 0.327 4.667 4.340 0.000 0.000 0.289 35 L C -0.694 175.868 176.870 -0.513 0.000 1.059 35 L CA -0.461 53.982 54.840 -0.661 0.000 0.816 35 L CB 0.923 42.275 42.059 -1.180 0.000 1.191 35 L HN 0.413 nan 8.230 nan 0.000 0.431 36 V N 4.655 124.401 119.914 -0.280 0.000 2.398 36 V HA 0.305 4.425 4.120 0.000 0.000 0.286 36 V C 0.160 176.294 176.094 0.067 0.000 1.026 36 V CA -0.679 61.555 62.300 -0.110 0.000 0.868 36 V CB 2.109 33.896 31.823 -0.061 0.000 0.982 36 V HN 0.353 nan 8.190 nan 0.000 0.443 37 V N 5.973 125.924 119.914 0.061 0.000 2.348 37 V HA 0.296 4.416 4.120 0.000 0.000 0.270 37 V C 0.085 176.179 176.094 -0.000 0.000 1.037 37 V CA -0.426 61.919 62.300 0.074 0.000 0.872 37 V CB 1.652 33.505 31.823 0.050 0.000 1.002 37 V HN 0.718 nan 8.190 nan 0.000 0.464 38 V N 5.991 125.901 119.914 -0.007 0.000 2.333 38 V HA 0.533 4.653 4.120 0.000 0.000 0.274 38 V C -0.034 176.034 176.094 -0.044 0.000 1.028 38 V CA -0.307 61.987 62.300 -0.010 0.000 0.851 38 V CB 1.254 33.084 31.823 0.012 0.000 1.000 38 V HN 0.901 nan 8.190 nan 0.000 0.456 39 N N 4.809 123.492 118.700 -0.027 0.000 2.456 39 N HA 0.436 5.176 4.740 0.000 0.000 0.296 39 N C -1.591 173.923 175.510 0.006 0.000 1.102 39 N CA -0.320 52.709 53.050 -0.036 0.000 0.924 39 N CB 2.155 40.624 38.487 -0.030 0.000 1.186 39 N HN 0.921 nan 8.380 nan 0.000 0.492 40 D N 3.440 123.854 120.400 0.024 0.000 2.746 40 D HA 0.040 4.680 4.640 0.000 0.000 0.211 40 D C 0.462 176.818 176.300 0.092 0.000 1.242 40 D CA -0.469 53.565 54.000 0.057 0.000 0.790 40 D CB 1.397 42.235 40.800 0.064 0.000 1.744 40 D HN 0.427 nan 8.370 nan 0.000 0.520 41 L N 2.554 123.820 121.223 0.071 0.000 2.376 41 L HA 0.097 4.437 4.340 0.000 0.000 0.219 41 L C 1.342 178.254 176.870 0.071 0.000 1.133 41 L CA 2.172 57.056 54.840 0.073 0.000 0.816 41 L CB -0.424 41.661 42.059 0.044 0.000 0.933 41 L HN 0.909 nan 8.230 nan 0.000 0.449 42 G N -0.105 108.737 108.800 0.069 0.000 2.160 42 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 42 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 42 G C 0.569 175.491 174.900 0.037 0.000 1.008 42 G CA 0.343 45.476 45.100 0.055 0.000 0.724 42 G HN 0.657 nan 8.290 nan 0.000 0.514 43 G N -0.534 108.287 108.800 0.036 0.000 2.583 43 G HA2 0.614 4.574 3.960 0.000 0.000 0.280 43 G HA3 0.614 4.574 3.960 0.000 0.000 0.280 43 G C 0.128 175.048 174.900 0.034 0.000 1.376 43 G CA 0.350 45.464 45.100 0.023 0.000 1.043 43 G HN 0.605 nan 8.290 nan 0.000 0.538 44 D N -1.945 118.462 120.400 0.011 0.000 2.466 44 D HA 0.197 4.837 4.640 0.000 0.000 0.262 44 D C 0.892 177.219 176.300 0.045 0.000 1.177 44 D CA -0.914 53.096 54.000 0.016 0.000 1.035 44 D CB 0.850 41.604 40.800 -0.077 0.000 1.105 44 D HN 0.324 nan 8.370 nan 0.000 0.551 45 F N -1.564 118.397 119.950 0.019 0.000 2.816 45 F HA 0.327 4.854 4.527 0.000 0.000 0.302 45 F C 1.281 177.101 175.800 0.032 0.000 1.178 45 F CA -0.142 57.873 58.000 0.026 0.000 1.421 45 F CB -0.105 38.911 39.000 0.026 0.000 1.114 45 F HN 0.117 nan 8.300 nan 0.000 0.573 46 K N 0.367 120.554 120.400 -0.355 0.000 2.358 46 K HA 0.357 4.678 4.320 0.000 0.000 0.200 46 K C 1.229 177.771 176.600 -0.097 0.000 1.030 46 K CA 0.435 56.560 56.287 -0.271 0.000 1.097 46 K CB 0.552 32.811 32.500 -0.401 0.000 0.862 46 K HN 0.433 nan 8.250 nan 0.000 0.534 47 G N 1.138 109.903 108.800 -0.058 0.000 2.144 47 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 47 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 47 G C -0.202 174.680 174.900 -0.029 0.000 0.988 47 G CA -0.265 44.821 45.100 -0.023 0.000 0.659 47 G HN 0.075 nan 8.290 nan 0.000 0.522 48 V N 0.418 120.302 119.914 -0.049 0.000 2.448 48 V HA 0.924 5.044 4.120 0.000 0.000 0.295 48 V C 0.795 176.872 176.094 -0.028 0.000 1.025 48 V CA 0.603 62.880 62.300 -0.039 0.000 0.859 48 V CB 1.017 32.809 31.823 -0.053 0.000 0.988 48 V HN 1.968 nan 8.190 nan 0.000 0.431 49 G N 3.867 112.658 108.800 -0.015 0.000 2.381 49 G HA2 0.285 4.245 3.960 0.000 0.000 0.672 49 G HA3 0.285 4.245 3.960 0.000 0.000 0.672 49 G C -1.237 173.664 174.900 0.001 0.000 1.324 49 G CA -0.333 44.762 45.100 -0.008 0.000 0.975 49 G HN 0.945 nan 8.290 nan 0.000 0.593 50 K N -0.481 119.920 120.400 0.002 0.000 2.622 50 K HA 0.600 4.920 4.320 0.000 0.000 0.263 50 K C -0.656 175.941 176.600 -0.006 0.000 0.947 50 K CA -0.029 56.262 56.287 0.006 0.000 0.885 50 K CB 1.286 33.787 32.500 0.002 0.000 1.362 50 K HN 2.298 nan 8.250 nan 0.000 0.413 51 G N 0.934 109.733 108.800 -0.003 0.000 2.702 51 G HA2 0.328 4.288 3.960 0.000 0.000 0.296 51 G HA3 0.328 4.288 3.960 0.000 0.000 0.296 51 G C -0.307 174.574 174.900 -0.033 0.000 1.463 51 G CA -0.566 44.517 45.100 -0.028 0.000 0.890 51 G HN 0.391 nan 8.290 nan 0.000 0.534 52 S N -0.016 115.608 115.700 -0.127 0.000 2.478 52 S HA -0.025 4.445 4.470 0.000 0.000 0.222 52 S C 2.646 177.253 174.600 0.011 0.000 1.008 52 S CA 1.044 59.122 58.200 -0.204 0.000 0.928 52 S CB 0.158 62.973 63.200 -0.641 0.000 0.781 52 S HN 1.090 nan 8.310 nan 0.000 0.518 53 S N 2.606 118.305 115.700 -0.002 0.000 2.399 53 S HA -0.054 4.416 4.470 0.000 0.000 0.231 53 S C 2.013 176.651 174.600 0.063 0.000 1.022 53 S CA 0.947 59.166 58.200 0.032 0.000 0.983 53 S CB -0.462 62.745 63.200 0.011 0.000 0.803 53 S HN 0.461 nan 8.310 nan 0.000 0.480 54 A N 2.374 125.235 122.820 0.068 0.000 1.851 54 A HA 0.167 4.487 4.320 0.000 0.000 0.216 54 A C 2.651 180.286 177.584 0.084 0.000 1.195 54 A CA 2.247 54.325 52.037 0.068 0.000 0.622 54 A CB -1.707 17.334 19.000 0.068 0.000 0.831 54 A HN 1.032 nan 8.150 nan 0.000 0.444 55 A N -0.536 122.361 122.820 0.129 0.000 1.898 55 A HA -0.154 4.166 4.320 0.000 0.000 0.216 55 A C 1.784 179.439 177.584 0.118 0.000 1.181 55 A CA 1.838 53.944 52.037 0.115 0.000 0.620 55 A CB -0.626 18.444 19.000 0.116 0.000 0.819 55 A HN 0.485 nan 8.150 nan 0.000 0.442 56 D N -0.088 120.419 120.400 0.179 0.000 2.144 56 D HA -0.127 4.513 4.640 0.000 0.000 0.199 56 D C 1.887 178.235 176.300 0.081 0.000 0.984 56 D CA 1.336 55.421 54.000 0.142 0.000 0.834 56 D CB -0.221 40.665 40.800 0.143 0.000 0.955 56 D HN 0.506 nan 8.370 nan 0.000 0.465 57 K N 0.247 120.687 120.400 0.066 0.000 2.097 57 K HA -0.056 4.264 4.320 0.000 0.000 0.205 57 K C 2.180 178.804 176.600 0.040 0.000 1.050 57 K CA 0.539 56.853 56.287 0.045 0.000 0.938 57 K CB 0.053 32.574 32.500 0.036 0.000 0.718 57 K HN -0.004 nan 8.250 nan 0.000 0.442 58 V N 0.859 120.798 119.914 0.042 0.000 2.358 58 V HA -0.188 3.932 4.120 0.000 0.000 0.246 58 V C 2.182 178.299 176.094 0.038 0.000 1.047 58 V CA 1.351 63.672 62.300 0.035 0.000 1.035 58 V CB -0.281 31.563 31.823 0.034 0.000 0.658 58 V HN 0.068 nan 8.190 nan 0.000 0.452 59 V N -0.289 119.651 119.914 0.043 0.000 2.594 59 V HA -0.184 3.936 4.120 0.000 0.000 0.253 59 V C 2.616 178.736 176.094 0.044 0.000 1.069 59 V CA 1.741 64.068 62.300 0.045 0.000 1.082 59 V CB -0.493 31.357 31.823 0.045 0.000 0.680 59 V HN 0.510 nan 8.190 nan 0.000 0.469 60 E N 0.216 120.441 120.200 0.042 0.000 2.076 60 E HA -0.137 4.213 4.350 0.000 0.000 0.190 60 E C 2.261 178.879 176.600 0.031 0.000 0.979 60 E CA 0.963 57.385 56.400 0.037 0.000 0.807 60 E CB -0.017 29.703 29.700 0.035 0.000 0.761 60 E HN 0.690 nan 8.360 nan 0.000 0.454 61 E N 0.291 120.508 120.200 0.029 0.000 2.110 61 E HA -0.139 4.212 4.350 0.000 0.000 0.193 61 E C 2.301 178.917 176.600 0.027 0.000 0.988 61 E CA 0.772 57.187 56.400 0.024 0.000 0.804 61 E CB -0.072 29.641 29.700 0.020 0.000 0.745 61 E HN 0.264 nan 8.360 nan 0.000 0.458 62 I N 0.833 121.422 120.570 0.032 0.000 2.179 62 I HA -0.278 3.892 4.170 0.000 0.000 0.242 62 I C 2.807 178.944 176.117 0.033 0.000 1.088 62 I CA 0.988 62.308 61.300 0.034 0.000 1.357 62 I CB -0.259 37.765 38.000 0.040 0.000 1.051 62 I HN 0.052 nan 8.210 nan 0.000 0.409 63 R N 1.245 121.766 120.500 0.035 0.000 2.096 63 R HA -0.201 4.139 4.340 0.000 0.000 0.240 63 R C 2.412 178.729 176.300 0.028 0.000 1.139 63 R CA 1.695 57.816 56.100 0.034 0.000 0.952 63 R CB -0.188 30.134 30.300 0.036 0.000 0.854 63 R HN 0.309 nan 8.270 nan 0.000 0.436 64 R N -0.228 120.287 120.500 0.026 0.000 2.152 64 R HA -0.067 4.273 4.340 0.000 0.000 0.232 64 R C 2.051 178.364 176.300 0.020 0.000 1.117 64 R CA 1.233 57.346 56.100 0.021 0.000 0.981 64 R CB -0.109 30.203 30.300 0.019 0.000 0.870 64 R HN 0.244 nan 8.270 nan 0.000 0.451 65 R N -0.379 120.134 120.500 0.022 0.000 2.310 65 R HA 0.070 4.410 4.340 0.000 0.000 0.202 65 R C 0.749 177.063 176.300 0.024 0.000 0.933 65 R CA 0.553 56.666 56.100 0.022 0.000 1.054 65 R CB 0.604 30.918 30.300 0.023 0.000 0.985 65 R HN 0.384 nan 8.270 nan 0.000 0.489 66 G N 0.111 108.926 108.800 0.024 0.000 2.141 66 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 66 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 66 G C 0.263 175.179 174.900 0.026 0.000 0.982 66 G CA -0.163 44.952 45.100 0.024 0.000 0.662 66 G HN 0.552 nan 8.290 nan 0.000 0.527 67 G N -0.915 107.902 108.800 0.028 0.000 2.705 67 G HA2 0.711 4.672 3.960 0.000 0.000 0.299 67 G HA3 0.711 4.672 3.960 0.000 0.000 0.299 67 G C -0.638 174.278 174.900 0.027 0.000 1.315 67 G CA -0.216 44.899 45.100 0.026 0.000 1.045 67 G HN 0.591 nan 8.290 nan 0.000 0.517 68 K N -0.831 119.578 120.400 0.014 0.000 2.426 68 K HA 0.739 5.059 4.320 0.000 0.000 0.254 68 K C -0.718 175.908 176.600 0.044 0.000 0.936 68 K CA -0.342 55.967 56.287 0.036 0.000 0.801 68 K CB 1.355 33.870 32.500 0.026 0.000 1.139 68 K HN 0.896 nan 8.250 nan 0.000 0.424 69 A N 2.361 125.255 122.820 0.122 0.000 2.594 69 A HA 0.805 5.125 4.320 0.000 0.000 0.291 69 A C -1.636 176.062 177.584 0.191 0.000 1.105 69 A CA -0.622 51.512 52.037 0.162 0.000 0.694 69 A CB 1.814 20.860 19.000 0.078 0.000 1.291 69 A HN 0.574 nan 8.150 nan 0.000 0.410 70 V N -0.220 119.794 119.914 0.167 0.000 3.007 70 V HA 0.832 4.953 4.120 0.000 0.000 0.311 70 V C -0.028 176.035 176.094 -0.052 0.000 1.120 70 V CA 0.086 62.400 62.300 0.023 0.000 0.980 70 V CB 1.914 33.674 31.823 -0.104 0.000 1.033 70 V HN 2.019 nan 8.190 nan 0.000 0.429 71 A N 4.141 126.872 122.820 -0.149 0.000 2.282 71 A HA 0.781 5.102 4.320 0.000 0.000 0.319 71 A C -0.463 176.813 177.584 -0.513 0.000 1.121 71 A CA -0.658 51.198 52.037 -0.301 0.000 0.836 71 A CB 0.979 19.774 19.000 -0.342 0.000 1.146 71 A HN 0.893 nan 8.150 nan 0.000 0.494 72 N N 0.374 118.759 118.700 -0.525 0.000 2.310 72 N HA 0.321 5.061 4.740 0.000 0.000 0.292 72 N C -1.494 173.751 175.510 -0.442 0.000 1.049 72 N CA -0.278 52.487 53.050 -0.475 0.000 0.849 72 N CB 1.240 39.602 38.487 -0.209 0.000 1.532 72 N HN 0.483 nan 8.380 nan 0.000 0.479 73 Y N 0.359 120.656 120.300 -0.005 0.000 2.485 73 Y HA 0.314 4.864 4.550 0.000 0.000 0.260 73 Y C 0.188 176.087 175.900 -0.003 0.000 1.173 73 Y CA -0.596 57.502 58.100 -0.002 0.000 1.252 73 Y CB 0.196 38.654 38.460 -0.004 0.000 1.123 73 Y HN 0.310 nan 8.280 nan 0.000 0.524 74 D N -0.000 120.451 120.400 0.085 0.000 2.329 74 D HA 0.059 4.699 4.640 0.000 0.000 0.246 74 D C 0.094 176.417 176.300 0.038 0.000 1.111 74 D CA -0.065 53.970 54.000 0.057 0.000 0.941 74 D CB 1.655 42.470 40.800 0.025 0.000 1.169 74 D HN 0.017 nan 8.370 nan 0.000 0.441 75 S N -0.048 115.671 115.700 0.031 0.000 2.565 75 S HA 0.068 4.538 4.470 0.000 0.000 0.276 75 S C 1.557 176.163 174.600 0.010 0.000 1.326 75 S CA -0.888 57.324 58.200 0.020 0.000 1.045 75 S CB 0.884 64.095 63.200 0.018 0.000 0.918 75 S HN 0.302 nan 8.310 nan 0.000 0.505 76 V N 2.800 122.715 119.914 0.003 0.000 2.828 76 V HA -0.110 4.010 4.120 0.000 0.000 0.260 76 V C 1.835 177.931 176.094 0.002 0.000 1.101 76 V CA 1.893 64.192 62.300 -0.002 0.000 1.123 76 V CB -1.322 30.498 31.823 -0.005 0.000 0.704 76 V HN 0.913 nan 8.190 nan 0.000 0.493 77 E N 1.649 121.854 120.200 0.008 0.000 2.265 77 E HA 0.053 4.403 4.350 0.000 0.000 0.196 77 E C 1.622 178.230 176.600 0.013 0.000 0.996 77 E CA 1.077 57.487 56.400 0.018 0.000 0.832 77 E CB -0.167 29.546 29.700 0.021 0.000 0.756 77 E HN 0.733 nan 8.360 nan 0.000 0.491 78 A N 0.740 123.563 122.820 0.006 0.000 3.003 78 A HA 0.389 4.710 4.320 0.000 0.000 0.301 78 A C 1.566 179.143 177.584 -0.012 0.000 1.280 78 A CA 0.195 52.232 52.037 0.001 0.000 0.973 78 A CB -0.262 18.742 19.000 0.007 0.000 1.110 78 A HN 0.247 nan 8.150 nan 0.000 0.590 79 G N 0.681 109.468 108.800 -0.023 0.000 2.624 79 G HA2 -0.395 3.565 3.960 0.000 0.000 0.221 79 G HA3 -0.395 3.565 3.960 0.000 0.000 0.221 79 G C 1.303 176.179 174.900 -0.039 0.000 1.169 79 G CA 1.586 46.663 45.100 -0.038 0.000 0.771 79 G HN 0.616 nan 8.290 nan 0.000 0.598 80 E N 0.675 120.850 120.200 -0.041 0.000 2.171 80 E HA -0.139 4.211 4.350 0.000 0.000 0.197 80 E C 2.423 179.012 176.600 -0.019 0.000 0.997 80 E CA 1.475 57.859 56.400 -0.027 0.000 0.810 80 E CB -0.159 29.528 29.700 -0.023 0.000 0.738 80 E HN 0.553 nan 8.360 nan 0.000 0.467 81 K N -0.612 119.776 120.400 -0.020 0.000 2.217 81 K HA -0.088 4.232 4.320 0.000 0.000 0.202 81 K C 1.883 178.462 176.600 -0.037 0.000 1.051 81 K CA 0.860 57.134 56.287 -0.023 0.000 0.952 81 K CB -0.021 32.471 32.500 -0.013 0.000 0.736 81 K HN 0.127 nan 8.250 nan 0.000 0.453 82 L N 0.413 121.614 121.223 -0.036 0.000 2.056 82 L HA -0.144 4.196 4.340 0.000 0.000 0.207 82 L C 2.233 179.072 176.870 -0.050 0.000 1.078 82 L CA 1.220 56.032 54.840 -0.046 0.000 0.749 82 L CB -0.619 41.419 42.059 -0.036 0.000 0.901 82 L HN -0.099 nan 8.230 nan 0.000 0.433 83 V N -0.369 119.520 119.914 -0.042 0.000 2.427 83 V HA -0.286 3.834 4.120 0.000 0.000 0.248 83 V C 2.603 178.648 176.094 -0.081 0.000 1.051 83 V CA 1.655 63.923 62.300 -0.053 0.000 1.048 83 V CB -0.516 31.295 31.823 -0.020 0.000 0.666 83 V HN 0.461 nan 8.190 nan 0.000 0.456 84 K N -0.193 120.171 120.400 -0.060 0.000 2.057 84 K HA -0.193 4.127 4.320 0.000 0.000 0.207 84 K C 2.163 178.709 176.600 -0.091 0.000 1.049 84 K CA 1.943 58.191 56.287 -0.065 0.000 0.931 84 K CB -0.275 32.201 32.500 -0.040 0.000 0.714 84 K HN 0.474 nan 8.250 nan 0.000 0.440 85 T N 0.615 115.113 114.554 -0.094 0.000 2.746 85 T HA -0.144 4.207 4.350 0.000 0.000 0.267 85 T C 1.788 176.397 174.700 -0.152 0.000 1.039 85 T CA 1.322 63.344 62.100 -0.129 0.000 1.142 85 T CB -0.271 68.520 68.868 -0.130 0.000 0.866 85 T HN 0.424 nan 8.240 nan 0.000 0.444 86 A N 1.439 124.202 122.820 -0.094 0.000 1.877 86 A HA 0.013 4.333 4.320 0.000 0.000 0.216 86 A C 2.257 179.799 177.584 -0.070 0.000 1.186 86 A CA 1.024 53.042 52.037 -0.031 0.000 0.620 86 A CB -0.674 18.316 19.000 -0.017 0.000 0.822 86 A HN 0.349 nan 8.150 nan 0.000 0.443 87 L N -0.023 121.124 121.223 -0.127 0.000 2.056 87 L HA -0.137 4.203 4.340 0.000 0.000 0.207 87 L C 1.812 178.616 176.870 -0.111 0.000 1.078 87 L CA 1.940 56.697 54.840 -0.140 0.000 0.749 87 L CB -1.446 40.501 42.059 -0.188 0.000 0.901 87 L HN 0.380 nan 8.230 nan 0.000 0.433 88 D N -1.046 119.278 120.400 -0.127 0.000 2.183 88 D HA -0.093 4.547 4.640 0.000 0.000 0.203 88 D C 2.062 178.246 176.300 -0.192 0.000 0.969 88 D CA 1.259 55.182 54.000 -0.128 0.000 0.842 88 D CB 0.123 40.854 40.800 -0.115 0.000 0.957 88 D HN 0.281 nan 8.370 nan 0.000 0.484 89 T N -0.468 113.892 114.554 -0.324 0.000 2.939 89 T HA 0.031 4.381 4.350 0.000 0.000 0.254 89 T C 1.322 175.653 174.700 -0.615 0.000 1.041 89 T CA 0.589 62.336 62.100 -0.589 0.000 1.142 89 T CB 0.001 68.252 68.868 -1.027 0.000 0.874 89 T HN 0.047 nan 8.240 nan 0.000 0.452 90 F N 0.088 120.002 119.950 -0.059 0.000 2.680 90 F HA 0.492 5.019 4.527 0.000 0.000 0.290 90 F C 2.023 177.788 175.800 -0.057 0.000 1.114 90 F CA -0.141 57.826 58.000 -0.055 0.000 1.333 90 F CB -0.139 38.825 39.000 -0.060 0.000 1.091 90 F HN 0.303 nan 8.300 nan 0.000 0.606 91 G N 1.085 109.925 108.800 0.066 0.000 2.176 91 G HA2 -0.230 3.731 3.960 0.000 0.000 0.232 91 G HA3 -0.230 3.731 3.960 0.000 0.000 0.232 91 G C 0.343 175.237 174.900 -0.011 0.000 0.986 91 G CA 0.095 45.203 45.100 0.013 0.000 0.643 91 G HN 0.591 nan 8.290 nan 0.000 0.522 92 R N -1.758 118.739 120.500 -0.006 0.000 2.762 92 R HA 0.843 5.183 4.340 0.000 0.000 0.271 92 R C -1.733 174.536 176.300 -0.052 0.000 1.038 92 R CA -1.078 54.997 56.100 -0.042 0.000 0.906 92 R CB 0.936 31.227 30.300 -0.015 0.000 1.259 92 R HN 0.852 nan 8.270 nan 0.000 0.457 93 I N 0.920 121.459 120.570 -0.052 0.000 2.599 93 I HA 0.317 4.487 4.170 0.000 0.000 0.285 93 I C -1.415 174.700 176.117 -0.003 0.000 1.168 93 I CA -0.342 60.933 61.300 -0.042 0.000 1.060 93 I CB 2.105 40.062 38.000 -0.072 0.000 1.249 93 I HN 0.827 nan 8.210 nan 0.000 0.442 94 D N 4.547 124.949 120.400 0.002 0.000 2.338 94 D HA 0.200 4.840 4.640 0.000 0.000 0.224 94 D C 0.118 176.448 176.300 0.050 0.000 0.967 94 D CA 0.961 55.014 54.000 0.089 0.000 0.896 94 D CB 0.690 41.561 40.800 0.119 0.000 1.028 94 D HN 0.274 nan 8.370 nan 0.000 0.493 95 V N -0.120 119.769 119.914 -0.042 0.000 2.789 95 V HA 0.615 4.735 4.120 0.000 0.000 0.311 95 V C -1.419 174.598 176.094 -0.129 0.000 1.073 95 V CA -0.761 61.485 62.300 -0.091 0.000 0.921 95 V CB 2.293 34.044 31.823 -0.119 0.000 1.009 95 V HN -0.191 nan 8.190 nan 0.000 0.426 96 V N 6.206 126.072 119.914 -0.080 0.000 2.376 96 V HA 0.471 4.591 4.120 0.000 0.000 0.287 96 V C -0.237 175.829 176.094 -0.047 0.000 1.015 96 V CA -0.477 61.788 62.300 -0.058 0.000 0.834 96 V CB 1.647 33.469 31.823 -0.003 0.000 1.001 96 V HN 0.781 nan 8.190 nan 0.000 0.428 97 V N 5.241 125.118 119.914 -0.062 0.000 2.311 97 V HA 0.349 4.469 4.120 0.000 0.000 0.275 97 V C 0.244 176.355 176.094 0.028 0.000 1.022 97 V CA -0.714 61.569 62.300 -0.028 0.000 0.830 97 V CB 1.165 32.959 31.823 -0.050 0.000 1.012 97 V HN 0.796 nan 8.190 nan 0.000 0.452 98 N N 4.996 123.722 118.700 0.042 0.000 2.415 98 N HA 0.122 4.862 4.740 0.000 0.000 0.250 98 N C 0.704 176.274 175.510 0.099 0.000 1.127 98 N CA 0.064 53.151 53.050 0.062 0.000 0.945 98 N CB 0.822 39.345 38.487 0.059 0.000 1.196 98 N HN 0.726 nan 8.380 nan 0.000 0.499 99 N N 1.364 120.136 118.700 0.121 0.000 2.239 99 N HA -0.001 4.739 4.740 0.000 0.000 0.208 99 N C -0.109 175.471 175.510 0.117 0.000 1.200 99 N CA -0.204 52.948 53.050 0.170 0.000 0.895 99 N CB 0.589 39.246 38.487 0.283 0.000 1.085 99 N HN 0.344 nan 8.380 nan 0.000 0.500 100 A N 0.715 123.572 122.820 0.062 0.000 2.567 100 A HA 0.500 4.820 4.320 0.000 0.000 0.240 100 A C 0.564 178.097 177.584 -0.086 0.000 1.053 100 A CA 0.795 52.836 52.037 0.006 0.000 0.755 100 A CB -0.231 18.761 19.000 -0.013 0.000 0.978 100 A HN 0.408 nan 8.150 nan 0.000 0.507 101 G N 0.543 109.288 108.800 -0.091 0.000 2.601 101 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 101 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 101 G C -0.867 174.027 174.900 -0.011 0.000 1.456 101 G CA -0.072 44.866 45.100 -0.269 0.000 0.804 101 G HN 1.548 nan 8.290 nan 0.000 0.499 102 I N -2.406 118.212 120.570 0.080 0.000 3.279 102 I HA 0.818 4.988 4.170 0.000 0.000 0.315 102 I C -1.358 175.006 176.117 0.411 0.000 1.187 102 I CA -1.444 60.000 61.300 0.241 0.000 0.953 102 I CB 2.255 40.325 38.000 0.116 0.000 1.279 102 I HN 0.426 nan 8.210 nan 0.000 0.465 103 L N 1.771 123.187 121.223 0.322 0.000 2.341 103 L HA 0.698 5.038 4.340 0.000 0.000 0.267 103 L C -0.381 176.580 176.870 0.152 0.000 1.009 103 L CA -0.812 54.169 54.840 0.235 0.000 0.819 103 L CB 1.894 44.078 42.059 0.209 0.000 1.323 103 L HN 0.581 nan 8.230 nan 0.000 0.425 104 R N 1.232 121.801 120.500 0.116 0.000 2.640 104 R HA 0.189 4.529 4.340 0.000 0.000 0.240 104 R C -1.517 174.828 176.300 0.075 0.000 1.519 104 R CA -0.669 55.479 56.100 0.080 0.000 1.570 104 R CB 0.585 30.934 30.300 0.082 0.000 1.446 104 R HN 0.550 nan 8.270 nan 0.000 0.738 105 D N 1.542 121.980 120.400 0.063 0.000 2.390 105 D HA 0.294 4.934 4.640 0.000 0.000 0.249 105 D C 0.151 176.488 176.300 0.061 0.000 1.144 105 D CA 0.291 54.325 54.000 0.055 0.000 0.880 105 D CB 1.227 42.057 40.800 0.050 0.000 1.182 105 D HN 0.033 nan 8.370 nan 0.000 0.451 106 R N -0.081 120.450 120.500 0.051 0.000 2.664 106 R HA 0.241 4.581 4.340 0.000 0.000 0.266 106 R C -0.673 175.627 176.300 -0.000 0.000 1.046 106 R CA -0.720 55.406 56.100 0.043 0.000 0.885 106 R CB 1.201 31.526 30.300 0.041 0.000 1.254 106 R HN 0.422 nan 8.270 nan 0.000 0.465 107 S N 1.110 116.805 115.700 -0.008 0.000 2.573 107 S HA 0.034 4.504 4.470 0.000 0.000 0.277 107 S C 1.060 175.669 174.600 0.015 0.000 1.346 107 S CA -0.431 57.716 58.200 -0.087 0.000 1.034 107 S CB 0.302 63.518 63.200 0.027 0.000 0.879 107 S HN 0.535 nan 8.310 nan 0.000 0.528 108 F N 2.982 122.855 119.950 -0.129 0.000 2.063 108 F HA -0.207 4.320 4.527 0.000 0.000 0.298 108 F C 2.692 178.483 175.800 -0.015 0.000 1.105 108 F CA 2.415 60.387 58.000 -0.047 0.000 1.215 108 F CB -1.154 37.819 39.000 -0.046 0.000 0.972 108 F HN 0.682 nan 8.300 nan 0.000 0.483 109 S N -0.299 115.365 115.700 -0.060 0.000 2.400 109 S HA -0.187 4.283 4.470 0.000 0.000 0.232 109 S C 1.747 176.256 174.600 -0.151 0.000 1.025 109 S CA 1.317 59.428 58.200 -0.149 0.000 0.993 109 S CB -0.319 62.874 63.200 -0.011 0.000 0.808 109 S HN 0.392 nan 8.310 nan 0.000 0.478 110 R N 0.210 120.660 120.500 -0.082 0.000 2.334 110 R HA 0.281 4.621 4.340 0.000 0.000 0.220 110 R C -0.244 176.027 176.300 -0.048 0.000 0.917 110 R CA 0.022 56.092 56.100 -0.050 0.000 1.073 110 R CB 0.024 30.323 30.300 -0.001 0.000 1.056 110 R HN 0.353 nan 8.270 nan 0.000 0.506 111 I N 2.546 123.061 120.570 -0.091 0.000 2.379 111 I HA -0.027 4.143 4.170 0.000 0.000 0.290 111 I C 0.879 176.973 176.117 -0.038 0.000 1.063 111 I CA -0.065 61.221 61.300 -0.024 0.000 1.351 111 I CB 0.884 38.899 38.000 0.025 0.000 1.410 111 I HN 0.131 nan 8.210 nan 0.000 0.505 112 S N 3.672 119.378 115.700 0.010 0.000 2.645 112 S HA 0.155 4.625 4.470 0.000 0.000 0.266 112 S C 0.807 175.437 174.600 0.050 0.000 1.258 112 S CA -0.741 57.462 58.200 0.005 0.000 0.990 112 S CB 1.369 64.577 63.200 0.013 0.000 0.967 112 S HN 0.550 nan 8.310 nan 0.000 0.556 113 D N 0.729 121.146 120.400 0.027 0.000 2.149 113 D HA -0.118 4.522 4.640 0.000 0.000 0.198 113 D C 1.712 178.092 176.300 0.132 0.000 0.990 113 D CA 1.655 55.693 54.000 0.063 0.000 0.839 113 D CB -0.295 40.517 40.800 0.021 0.000 0.948 113 D HN 0.789 nan 8.370 nan 0.000 0.460 114 E N 0.886 121.141 120.200 0.091 0.000 2.152 114 E HA -0.122 4.228 4.350 0.000 0.000 0.192 114 E C 1.304 177.969 176.600 0.108 0.000 0.983 114 E CA 0.923 57.377 56.400 0.090 0.000 0.818 114 E CB -0.104 29.628 29.700 0.053 0.000 0.758 114 E HN 0.080 nan 8.360 nan 0.000 0.467 115 D N -0.328 120.140 120.400 0.115 0.000 2.144 115 D HA -0.169 4.472 4.640 0.000 0.000 0.199 115 D C 1.490 177.891 176.300 0.169 0.000 0.984 115 D CA 0.840 54.912 54.000 0.119 0.000 0.834 115 D CB -0.413 40.452 40.800 0.108 0.000 0.955 115 D HN 0.377 nan 8.370 nan 0.000 0.465 116 W N 1.842 123.159 121.300 0.029 0.000 2.444 116 W HA -0.118 4.542 4.660 0.000 0.000 0.308 116 W C 1.253 177.804 176.519 0.054 0.000 1.183 116 W CA 0.911 58.282 57.345 0.043 0.000 1.340 116 W CB -0.092 29.381 29.460 0.022 0.000 1.138 116 W HN -0.108 nan 8.180 nan 0.000 0.510 117 D N 0.890 121.461 120.400 0.284 0.000 2.144 117 D HA -0.219 4.421 4.640 0.000 0.000 0.199 117 D C 2.084 178.412 176.300 0.047 0.000 0.984 117 D CA 1.736 55.836 54.000 0.167 0.000 0.834 117 D CB -0.577 40.330 40.800 0.179 0.000 0.955 117 D HN 0.267 nan 8.370 nan 0.000 0.465 118 I N 0.584 121.184 120.570 0.051 0.000 2.315 118 I HA -0.215 3.955 4.170 0.000 0.000 0.248 118 I C 1.933 178.064 176.117 0.024 0.000 1.117 118 I CA 0.662 61.983 61.300 0.035 0.000 1.404 118 I CB 0.179 38.203 38.000 0.040 0.000 1.071 118 I HN -0.131 nan 8.210 nan 0.000 0.419 119 I N 0.694 121.268 120.570 0.007 0.000 2.226 119 I HA -0.247 3.923 4.170 0.000 0.000 0.245 119 I C 2.517 178.642 176.117 0.014 0.000 1.100 119 I CA 1.339 62.678 61.300 0.066 0.000 1.374 119 I CB -1.446 36.548 38.000 -0.011 0.000 1.057 119 I HN 0.375 nan 8.210 nan 0.000 0.413 120 Q N 0.466 120.173 119.800 -0.156 0.000 2.084 120 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 120 Q C 2.336 178.328 176.000 -0.014 0.000 0.978 120 Q CA 1.237 56.959 55.803 -0.135 0.000 0.844 120 Q CB -0.455 28.171 28.738 -0.186 0.000 0.898 120 Q HN 0.507 nan 8.270 nan 0.000 0.426 121 R N -0.070 120.432 120.500 0.005 0.000 2.083 121 R HA -0.099 4.241 4.340 0.000 0.000 0.237 121 R C 2.389 178.702 176.300 0.021 0.000 1.137 121 R CA 1.501 57.618 56.100 0.029 0.000 0.951 121 R CB -0.316 30.003 30.300 0.031 0.000 0.851 121 R HN 0.095 nan 8.270 nan 0.000 0.434 122 V N -0.054 119.855 119.914 -0.008 0.000 2.346 122 V HA -0.179 3.942 4.120 0.000 0.000 0.244 122 V C 2.160 178.192 176.094 -0.104 0.000 1.037 122 V CA 1.511 63.768 62.300 -0.072 0.000 1.029 122 V CB -0.552 31.187 31.823 -0.141 0.000 0.663 122 V HN 0.347 nan 8.190 nan 0.000 0.454 123 H N -0.956 118.105 119.070 -0.015 0.000 2.276 123 H HA -0.003 4.553 4.556 0.000 0.000 0.307 123 H C 2.100 177.414 175.328 -0.023 0.000 1.061 123 H CA 1.937 57.964 56.048 -0.035 0.000 1.336 123 H CB -0.113 29.587 29.762 -0.104 0.000 1.396 123 H HN 0.250 nan 8.280 nan 0.000 0.503 124 L N 0.856 122.144 121.223 0.108 0.000 2.034 124 L HA 0.005 4.345 4.340 0.000 0.000 0.203 124 L C 2.694 179.625 176.870 0.103 0.000 1.074 124 L CA 1.423 56.300 54.840 0.062 0.000 0.748 124 L CB -0.601 41.458 42.059 -0.000 0.000 0.905 124 L HN -0.018 nan 8.230 nan 0.000 0.439 125 R N -0.801 119.759 120.500 0.100 0.000 2.081 125 R HA -0.116 4.224 4.340 0.000 0.000 0.235 125 R C 2.104 178.521 176.300 0.194 0.000 1.131 125 R CA 1.372 57.580 56.100 0.180 0.000 0.960 125 R CB -0.699 29.677 30.300 0.126 0.000 0.856 125 R HN 0.557 nan 8.270 nan 0.000 0.436 126 G N -0.642 108.219 108.800 0.101 0.000 2.421 126 G HA2 -0.235 3.726 3.960 0.000 0.000 0.216 126 G HA3 -0.235 3.726 3.960 0.000 0.000 0.216 126 G C 1.415 176.349 174.900 0.056 0.000 1.171 126 G CA 0.893 46.027 45.100 0.057 0.000 0.775 126 G HN 0.329 nan 8.290 nan 0.000 0.543 127 S N 0.414 116.163 115.700 0.081 0.000 2.368 127 S HA -0.104 4.366 4.470 0.000 0.000 0.225 127 S C 1.892 176.548 174.600 0.094 0.000 1.030 127 S CA 1.212 59.458 58.200 0.077 0.000 0.999 127 S CB -0.377 62.874 63.200 0.086 0.000 0.844 127 S HN 0.453 nan 8.310 nan 0.000 0.459 128 F N 2.491 122.436 119.950 -0.009 0.000 2.102 128 F HA -0.157 4.370 4.527 0.000 0.000 0.298 128 F C 2.254 178.045 175.800 -0.014 0.000 1.105 128 F CA 1.583 59.567 58.000 -0.026 0.000 1.239 128 F CB -0.772 38.209 39.000 -0.032 0.000 0.991 128 F HN 0.168 nan 8.300 nan 0.000 0.474 129 Q N 0.044 119.644 119.800 -0.334 0.000 2.020 129 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 129 Q C 2.384 178.231 176.000 -0.254 0.000 0.982 129 Q CA 2.100 57.648 55.803 -0.425 0.000 0.838 129 Q CB -0.601 28.045 28.738 -0.154 0.000 0.899 129 Q HN 0.383 nan 8.270 nan 0.000 0.423 130 V N 0.661 120.505 119.914 -0.116 0.000 2.287 130 V HA -0.289 3.831 4.120 0.000 0.000 0.248 130 V C 2.224 178.293 176.094 -0.042 0.000 1.053 130 V CA 2.281 64.545 62.300 -0.059 0.000 1.027 130 V CB -0.890 30.921 31.823 -0.019 0.000 0.646 130 V HN 0.461 nan 8.190 nan 0.000 0.447 131 T N -0.455 114.077 114.554 -0.036 0.000 2.777 131 T HA -0.215 4.135 4.350 0.000 0.000 0.266 131 T C 2.033 176.754 174.700 0.035 0.000 1.040 131 T CA 1.688 63.810 62.100 0.037 0.000 1.141 131 T CB -0.289 68.614 68.868 0.059 0.000 0.868 131 T HN 0.407 nan 8.240 nan 0.000 0.444 132 R N 1.087 121.488 120.500 -0.164 0.000 2.096 132 R HA -0.028 4.312 4.340 0.000 0.000 0.235 132 R C 2.473 178.754 176.300 -0.032 0.000 1.127 132 R CA 1.379 57.369 56.100 -0.184 0.000 0.968 132 R CB -0.403 29.571 30.300 -0.544 0.000 0.861 132 R HN 0.372 nan 8.270 nan 0.000 0.440 133 A N 0.151 122.939 122.820 -0.053 0.000 2.067 133 A HA 0.009 4.329 4.320 0.000 0.000 0.219 133 A C 2.070 179.741 177.584 0.145 0.000 1.158 133 A CA 1.426 53.480 52.037 0.028 0.000 0.661 133 A CB -0.299 18.700 19.000 -0.002 0.000 0.801 133 A HN 0.516 nan 8.150 nan 0.000 0.452 134 A N -2.147 120.767 122.820 0.156 0.000 2.169 134 A HA 0.110 4.430 4.320 0.000 0.000 0.210 134 A C 1.792 179.510 177.584 0.224 0.000 1.168 134 A CA 0.258 52.416 52.037 0.202 0.000 0.813 134 A CB -0.642 18.428 19.000 0.116 0.000 0.861 134 A HN 0.754 nan 8.150 nan 0.000 0.481 135 W N 1.489 122.796 121.300 0.012 0.000 2.301 135 W HA -0.241 4.419 4.660 -0.000 0.000 0.325 135 W C 0.904 177.410 176.519 -0.022 0.000 1.250 135 W CA 2.288 59.630 57.345 -0.007 0.000 1.261 135 W CB -0.175 29.274 29.460 -0.017 0.000 1.157 135 W HN 0.394 nan 8.180 nan 0.000 0.473 136 D N -1.196 119.241 120.400 0.061 0.000 2.218 136 D HA -0.077 4.563 4.640 0.000 0.000 0.204 136 D C 0.564 176.740 176.300 -0.207 0.000 0.976 136 D CA 1.177 55.108 54.000 -0.115 0.000 0.853 136 D CB -0.607 40.118 40.800 -0.125 0.000 0.939 136 D HN 0.223 nan 8.370 nan 0.000 0.481 140 K N 2.083 122.418 120.400 -0.107 0.000 2.097 140 K HA -0.072 4.248 4.320 0.000 0.000 0.205 140 K C 1.572 178.151 176.600 -0.036 0.000 1.050 140 K CA 1.579 57.831 56.287 -0.059 0.000 0.938 140 K CB 0.169 32.643 32.500 -0.043 0.000 0.718 140 K HN 0.133 nan 8.250 nan 0.000 0.442 141 Q N 0.220 120.004 119.800 -0.026 0.000 2.378 141 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 141 Q C -0.103 175.897 176.000 -0.000 0.000 0.954 141 Q CA 0.181 55.982 55.803 -0.004 0.000 0.901 141 Q CB 0.194 28.948 28.738 0.027 0.000 0.981 141 Q HN 0.295 nan 8.270 nan 0.000 0.483 142 N N -0.286 118.392 118.700 -0.037 0.000 2.727 142 N HA -0.239 4.502 4.740 0.000 0.000 0.249 142 N C -1.549 173.971 175.510 0.017 0.000 1.048 142 N CA 1.129 54.155 53.050 -0.041 0.000 0.714 142 N CB -1.004 37.469 38.487 -0.024 0.000 0.959 142 N HN 0.381 nan 8.380 nan 0.000 0.544 143 Y N -1.379 118.820 120.300 -0.168 0.000 2.521 143 Y HA 0.538 5.088 4.550 0.000 0.000 0.326 143 Y C -0.332 175.446 175.900 -0.204 0.000 1.176 143 Y CA 0.020 58.007 58.100 -0.189 0.000 1.079 143 Y CB 1.433 39.798 38.460 -0.158 0.000 1.341 143 Y HN 0.117 nan 8.280 nan 0.000 0.456 144 G N 4.624 112.884 108.800 -0.900 0.000 2.596 144 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 144 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 144 G C -2.474 172.059 174.900 -0.612 0.000 1.513 144 G CA -1.172 43.600 45.100 -0.546 0.000 0.851 144 G HN 0.446 nan 8.290 nan 0.000 0.548 145 R N 0.819 121.128 120.500 -0.319 0.000 2.514 145 R HA 0.555 4.895 4.340 0.000 0.000 0.296 145 R C -0.997 175.265 176.300 -0.063 0.000 1.012 145 R CA -0.638 55.349 56.100 -0.189 0.000 0.897 145 R CB 1.814 32.043 30.300 -0.118 0.000 1.184 145 R HN 0.533 nan 8.270 nan 0.000 0.440 146 I N 4.015 124.581 120.570 -0.007 0.000 2.509 146 I HA 0.487 4.657 4.170 0.000 0.000 0.293 146 I C 0.053 176.194 176.117 0.041 0.000 1.020 146 I CA -0.832 60.489 61.300 0.035 0.000 1.088 146 I CB 1.836 39.895 38.000 0.098 0.000 1.267 146 I HN 0.253 nan 8.210 nan 0.000 0.430 150 A N 2.596 125.428 122.820 0.021 0.000 3.538 150 A HA 1.046 5.367 4.320 0.000 0.000 0.174 150 A C 0.327 177.899 177.584 -0.021 0.000 1.733 150 A CA -0.052 51.956 52.037 -0.048 0.000 0.888 150 A CB 0.592 19.562 19.000 -0.050 0.000 1.804 150 A HN 1.733 nan 8.150 nan 0.000 0.626 151 S N -4.070 111.615 115.700 -0.024 0.000 2.595 151 S HA 0.539 5.009 4.470 0.000 0.000 0.270 151 S C 0.405 175.040 174.600 0.059 0.000 1.145 151 S CA 0.315 58.554 58.200 0.065 0.000 0.825 151 S CB 0.754 64.046 63.200 0.153 0.000 1.107 151 S HN 2.007 nan 8.310 nan 0.000 0.461 152 A N 1.809 124.714 122.820 0.141 0.000 1.933 152 A HA 0.021 4.341 4.320 0.000 0.000 0.218 152 A C 2.364 180.069 177.584 0.202 0.000 1.175 152 A CA 2.359 54.516 52.037 0.201 0.000 0.628 152 A CB -1.548 17.646 19.000 0.324 0.000 0.814 152 A HN 1.785 nan 8.150 nan 0.000 0.444 153 S N -0.473 115.351 115.700 0.206 0.000 2.399 153 S HA 0.013 4.483 4.470 0.000 0.000 0.231 153 S C 1.963 176.638 174.600 0.125 0.000 1.022 153 S CA 1.386 59.709 58.200 0.205 0.000 0.983 153 S CB -0.953 62.405 63.200 0.264 0.000 0.803 153 S HN 0.637 nan 8.310 nan 0.000 0.480 154 G N 1.542 110.372 108.800 0.049 0.000 2.403 154 G HA2 0.075 4.035 3.960 0.000 0.000 0.216 154 G HA3 0.075 4.035 3.960 0.000 0.000 0.216 154 G C 1.406 176.258 174.900 -0.079 0.000 1.154 154 G CA 0.742 45.822 45.100 -0.033 0.000 0.784 154 G HN 0.579 nan 8.290 nan 0.000 0.538 155 I N -1.034 119.423 120.570 -0.189 0.000 2.353 155 I HA -0.035 4.135 4.170 0.000 0.000 0.248 155 I C 1.964 177.810 176.117 -0.453 0.000 1.119 155 I CA 0.877 61.925 61.300 -0.420 0.000 1.417 155 I CB -0.016 37.530 38.000 -0.757 0.000 1.078 155 I HN 0.133 nan 8.210 nan 0.000 0.421 156 Y N 0.552 120.869 120.300 0.028 0.000 2.462 156 Y HA 0.462 5.012 4.550 0.000 0.000 0.253 156 Y C 1.225 177.155 175.900 0.051 0.000 1.095 156 Y CA 0.062 58.183 58.100 0.035 0.000 1.283 156 Y CB -0.060 38.418 38.460 0.029 0.000 1.138 156 Y HN 0.129 nan 8.280 nan 0.000 0.522 157 G N 1.375 110.278 108.800 0.171 0.000 2.690 157 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 157 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 157 G C -1.287 173.709 174.900 0.160 0.000 1.277 157 G CA -0.536 44.646 45.100 0.136 0.000 0.799 157 G HN 0.358 nan 8.290 nan 0.000 0.613 158 N N -1.094 117.689 118.700 0.138 0.000 2.554 158 N HA 0.499 5.239 4.740 0.000 0.000 0.271 158 N C -0.603 174.995 175.510 0.147 0.000 1.081 158 N CA -0.602 52.541 53.050 0.155 0.000 0.994 158 N CB 1.060 39.637 38.487 0.150 0.000 1.641 158 N HN 1.000 nan 8.380 nan 0.000 0.511 159 F N 3.775 123.765 119.950 0.067 0.000 2.623 159 F HA 0.272 4.799 4.527 0.000 0.000 0.386 159 F C 1.658 177.502 175.800 0.073 0.000 1.068 159 F CA 2.128 60.168 58.000 0.067 0.000 1.265 159 F CB 0.141 39.172 39.000 0.052 0.000 1.026 159 F HN 0.774 nan 8.300 nan 0.000 0.568 160 G N 4.528 112.937 108.800 -0.651 0.000 2.148 160 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 160 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 160 G C 0.314 175.184 174.900 -0.049 0.000 0.981 160 G CA 0.438 45.357 45.100 -0.301 0.000 0.670 160 G HN 0.710 nan 8.290 nan 0.000 0.528 161 Q N -1.121 118.677 119.800 -0.003 0.000 2.106 161 Q HA 0.594 4.934 4.340 0.000 0.000 0.273 161 Q C 1.915 178.000 176.000 0.142 0.000 0.853 161 Q CA 0.281 56.133 55.803 0.081 0.000 1.118 161 Q CB 0.893 29.680 28.738 0.081 0.000 1.240 161 Q HN 0.593 nan 8.270 nan 0.000 0.445 162 A N 2.012 124.930 122.820 0.163 0.000 1.948 162 A HA -0.277 4.043 4.320 0.000 0.000 0.220 162 A C 1.941 179.682 177.584 0.262 0.000 1.177 162 A CA 2.227 54.407 52.037 0.238 0.000 0.636 162 A CB -0.380 18.854 19.000 0.390 0.000 0.815 162 A HN 0.561 nan 8.150 nan 0.000 0.449 163 N N -1.249 117.584 118.700 0.222 0.000 2.106 163 N HA -0.204 4.536 4.740 0.000 0.000 0.188 163 N C 1.695 177.087 175.510 -0.197 0.000 1.029 163 N CA 1.899 54.872 53.050 -0.129 0.000 0.848 163 N CB -0.985 37.471 38.487 -0.053 0.000 1.007 163 N HN 0.557 nan 8.380 nan 0.000 0.423 164 Y N 1.958 122.166 120.300 -0.154 0.000 2.145 164 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 164 Y C 2.831 178.621 175.900 -0.184 0.000 1.145 164 Y CA 2.395 60.378 58.100 -0.194 0.000 1.148 164 Y CB -0.469 37.930 38.460 -0.101 0.000 0.981 164 Y HN 0.275 nan 8.280 nan 0.000 0.507 165 S N 0.090 115.834 115.700 0.073 0.000 2.383 165 S HA -0.171 4.299 4.470 0.000 0.000 0.227 165 S C 2.183 176.737 174.600 -0.078 0.000 1.026 165 S CA 0.936 59.138 58.200 0.004 0.000 0.981 165 S CB -0.967 62.287 63.200 0.090 0.000 0.818 165 S HN 0.495 nan 8.310 nan 0.000 0.472 166 A N 1.901 124.682 122.820 -0.065 0.000 1.930 166 A HA 0.392 4.712 4.320 0.000 0.000 0.217 166 A C 2.534 180.030 177.584 -0.148 0.000 1.175 166 A CA 1.580 53.587 52.037 -0.050 0.000 0.627 166 A CB -1.413 17.617 19.000 0.050 0.000 0.815 166 A HN 0.881 nan 8.150 nan 0.000 0.443 167 A N -0.245 122.407 122.820 -0.280 0.000 1.898 167 A HA -0.103 4.217 4.320 0.000 0.000 0.216 167 A C 2.087 179.506 177.584 -0.276 0.000 1.181 167 A CA 1.713 53.576 52.037 -0.290 0.000 0.620 167 A CB -0.314 18.459 19.000 -0.378 0.000 0.819 167 A HN 0.313 nan 8.150 nan 0.000 0.442 168 K N -0.070 120.097 120.400 -0.389 0.000 2.026 168 K HA 0.013 4.333 4.320 0.000 0.000 0.208 168 K C 1.856 178.358 176.600 -0.164 0.000 1.048 168 K CA 0.930 57.020 56.287 -0.329 0.000 0.929 168 K CB -0.768 31.471 32.500 -0.436 0.000 0.713 168 K HN 0.496 nan 8.250 nan 0.000 0.439 169 L N 0.321 121.473 121.223 -0.119 0.000 2.291 169 L HA -0.065 4.275 4.340 0.000 0.000 0.214 169 L C 2.179 179.028 176.870 -0.035 0.000 1.120 169 L CA 1.041 55.847 54.840 -0.056 0.000 0.799 169 L CB -0.672 41.378 42.059 -0.015 0.000 0.925 169 L HN 0.274 nan 8.230 nan 0.000 0.446 170 G N -0.034 108.733 108.800 -0.055 0.000 2.432 170 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 170 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 170 G C 1.599 176.479 174.900 -0.033 0.000 1.135 170 G CA 0.324 45.401 45.100 -0.039 0.000 0.767 170 G HN 0.271 nan 8.290 nan 0.000 0.550 171 L N -0.413 120.784 121.223 -0.043 0.000 2.141 171 L HA 0.013 4.353 4.340 0.000 0.000 0.209 171 L C 2.626 179.493 176.870 -0.005 0.000 1.094 171 L CA 0.301 55.131 54.840 -0.017 0.000 0.763 171 L CB -0.246 41.801 42.059 -0.019 0.000 0.908 171 L HN 0.232 nan 8.230 nan 0.000 0.437 172 L N -0.066 121.149 121.223 -0.012 0.000 2.093 172 L HA -0.019 4.322 4.340 0.000 0.000 0.208 172 L C 2.275 179.156 176.870 0.018 0.000 1.085 172 L CA 1.952 56.792 54.840 0.001 0.000 0.755 172 L CB -0.979 41.075 42.059 -0.008 0.000 0.904 172 L HN 0.099 nan 8.230 nan 0.000 0.435 173 G N -0.670 108.139 108.800 0.015 0.000 2.448 173 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 173 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 173 G C 1.507 176.405 174.900 -0.003 0.000 1.135 173 G CA 0.792 45.901 45.100 0.015 0.000 0.784 173 G HN 0.413 nan 8.290 nan 0.000 0.543 174 L N 1.335 122.553 121.223 -0.009 0.000 2.044 174 L HA 0.283 4.623 4.340 0.000 0.000 0.205 174 L C 2.913 179.779 176.870 -0.008 0.000 1.075 174 L CA 2.162 56.992 54.840 -0.018 0.000 0.747 174 L CB -0.811 41.247 42.059 -0.003 0.000 0.903 174 L HN 0.169 nan 8.230 nan 0.000 0.435 175 A N -0.284 122.543 122.820 0.013 0.000 1.933 175 A HA -0.195 4.125 4.320 0.000 0.000 0.218 175 A C 2.052 179.654 177.584 0.031 0.000 1.175 175 A CA 1.614 53.669 52.037 0.030 0.000 0.628 175 A CB -0.835 18.188 19.000 0.038 0.000 0.814 175 A HN 0.618 nan 8.150 nan 0.000 0.444 176 N N -0.058 118.657 118.700 0.026 0.000 2.061 176 N HA -0.128 4.612 4.740 0.000 0.000 0.193 176 N C 1.719 177.244 175.510 0.025 0.000 1.030 176 N CA 2.097 55.166 53.050 0.032 0.000 0.856 176 N CB -0.804 37.706 38.487 0.038 0.000 1.023 176 N HN 0.492 nan 8.380 nan 0.000 0.424 177 T N 1.829 116.386 114.554 0.005 0.000 2.770 177 T HA 0.101 4.451 4.350 0.000 0.000 0.263 177 T C 2.095 176.795 174.700 -0.001 0.000 1.039 177 T CA 0.368 62.464 62.100 -0.008 0.000 1.142 177 T CB -0.167 68.675 68.868 -0.042 0.000 0.868 177 T HN 0.123 nan 8.240 nan 0.000 0.435 178 L N 1.083 122.292 121.223 -0.022 0.000 2.127 178 L HA -0.104 4.236 4.340 0.000 0.000 0.211 178 L C 2.562 179.545 176.870 0.188 0.000 1.089 178 L CA 0.809 55.652 54.840 0.006 0.000 0.757 178 L CB -0.816 41.237 42.059 -0.009 0.000 0.899 178 L HN 0.166 nan 8.230 nan 0.000 0.434 179 V N 0.174 120.161 119.914 0.121 0.000 2.407 179 V HA -0.277 3.843 4.120 0.000 0.000 0.248 179 V C 2.257 178.418 176.094 0.112 0.000 1.055 179 V CA 1.794 64.163 62.300 0.116 0.000 1.049 179 V CB -0.237 31.625 31.823 0.065 0.000 0.662 179 V HN 0.329 nan 8.190 nan 0.000 0.455 180 I N -0.446 120.180 120.570 0.092 0.000 2.277 180 I HA -0.153 4.017 4.170 0.000 0.000 0.243 180 I C 2.465 178.653 176.117 0.120 0.000 1.094 180 I CA 1.372 62.721 61.300 0.081 0.000 1.393 180 I CB -0.368 37.663 38.000 0.052 0.000 1.078 180 I HN 0.291 nan 8.210 nan 0.000 0.417 181 E N 0.674 120.968 120.200 0.158 0.000 2.204 181 E HA -0.104 4.246 4.350 0.000 0.000 0.194 181 E C 2.061 178.892 176.600 0.385 0.000 0.989 181 E CA 0.987 57.532 56.400 0.242 0.000 0.824 181 E CB -0.137 29.690 29.700 0.211 0.000 0.756 181 E HN 0.564 nan 8.360 nan 0.000 0.477 182 G N 0.717 109.769 108.800 0.421 0.000 3.042 182 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 182 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 182 G C 1.286 176.228 174.900 0.070 0.000 1.166 182 G CA -0.344 44.894 45.100 0.229 0.000 0.767 182 G HN 0.022 nan 8.290 nan 0.000 0.546 183 R N 0.744 121.305 120.500 0.102 0.000 2.097 183 R HA -0.105 4.235 4.340 0.000 0.000 0.236 183 R C 2.304 178.626 176.300 0.038 0.000 1.135 183 R CA 1.818 57.959 56.100 0.068 0.000 0.934 183 R CB -0.243 30.094 30.300 0.061 0.000 0.846 183 R HN 0.259 nan 8.270 nan 0.000 0.431 184 K N -0.091 120.328 120.400 0.031 0.000 2.280 184 K HA -0.115 4.205 4.320 0.000 0.000 0.202 184 K C 0.512 177.103 176.600 -0.014 0.000 1.047 184 K CA 1.699 57.994 56.287 0.013 0.000 0.942 184 K CB 0.045 32.556 32.500 0.018 0.000 0.739 184 K HN 0.302 nan 8.250 nan 0.000 0.457 185 N N 0.716 119.387 118.700 -0.048 0.000 2.214 185 N HA 0.076 4.816 4.740 0.000 0.000 0.214 185 N C -0.998 174.434 175.510 -0.130 0.000 1.132 185 N CA -0.126 52.864 53.050 -0.100 0.000 0.856 185 N CB 0.678 39.059 38.487 -0.176 0.000 1.020 185 N HN 0.102 nan 8.380 nan 0.000 0.509 186 N N 0.578 119.224 118.700 -0.090 0.000 2.754 186 N HA -0.188 4.552 4.740 0.000 0.000 0.248 186 N C -1.024 174.269 175.510 -0.362 0.000 1.093 186 N CA 0.753 53.714 53.050 -0.149 0.000 0.699 186 N CB -1.302 37.102 38.487 -0.138 0.000 1.016 186 N HN 0.417 nan 8.380 nan 0.000 0.552 187 I N 1.410 121.838 120.570 -0.237 0.000 2.306 187 I HA 0.143 4.313 4.170 0.000 0.000 0.288 187 I C 0.712 176.813 176.117 -0.027 0.000 1.036 187 I CA -0.416 60.708 61.300 -0.293 0.000 1.221 187 I CB 0.424 38.182 38.000 -0.403 0.000 1.385 187 I HN 0.013 nan 8.210 nan 0.000 0.472 188 H N 4.570 123.532 119.070 -0.180 0.000 2.481 188 H HA 0.395 4.951 4.556 0.000 0.000 0.339 188 H C -0.666 174.641 175.328 -0.034 0.000 1.131 188 H CA -0.739 55.251 56.048 -0.096 0.000 1.301 188 H CB 2.263 31.943 29.762 -0.137 0.000 1.476 188 H HN 0.506 nan 8.280 nan 0.000 0.529 189 C N 4.401 123.787 119.300 0.143 0.000 2.446 189 C HA 0.373 4.833 4.460 0.000 0.000 0.329 189 C C -1.061 173.984 174.990 0.092 0.000 1.166 189 C CA -0.594 58.492 59.018 0.114 0.000 1.341 189 C CB -0.274 27.548 27.740 0.138 0.000 1.970 189 C HN 0.825 nan 8.230 nan 0.000 0.452 190 N N 2.855 121.610 118.700 0.092 0.000 2.312 190 N HA 0.611 5.351 4.740 0.000 0.000 0.296 190 N C -1.059 174.520 175.510 0.115 0.000 1.193 190 N CA -0.271 52.854 53.050 0.125 0.000 0.773 190 N CB 2.563 41.155 38.487 0.175 0.000 1.435 190 N HN 0.653 nan 8.380 nan 0.000 0.484 191 T N 1.063 115.694 114.554 0.129 0.000 2.863 191 T HA 0.668 5.018 4.350 0.000 0.000 0.285 191 T C 0.135 174.926 174.700 0.152 0.000 1.009 191 T CA -0.593 61.564 62.100 0.095 0.000 0.989 191 T CB 1.178 70.063 68.868 0.029 0.000 1.004 191 T HN 0.478 nan 8.240 nan 0.000 0.455 192 I N -1.065 119.582 120.570 0.128 0.000 2.892 192 I HA 0.959 5.129 4.170 0.000 0.000 0.306 192 I C -0.890 175.299 176.117 0.121 0.000 1.078 192 I CA -1.588 59.808 61.300 0.160 0.000 1.032 192 I CB 2.161 40.257 38.000 0.159 0.000 1.229 192 I HN 0.663 nan 8.210 nan 0.000 0.435 193 A N 5.074 127.977 122.820 0.139 0.000 2.763 193 A HA 0.685 5.005 4.320 0.000 0.000 0.325 193 A C -2.755 174.936 177.584 0.178 0.000 1.209 193 A CA -1.391 50.724 52.037 0.131 0.000 0.764 193 A CB 0.067 19.127 19.000 0.100 0.000 1.120 193 A HN 0.610 nan 8.150 nan 0.000 0.463 194 P HA 0.252 nan 4.420 nan 0.000 0.276 194 P C -0.978 176.427 177.300 0.175 0.000 1.252 194 P CA -0.480 62.735 63.100 0.193 0.000 0.802 194 P CB 1.205 33.028 31.700 0.204 0.000 1.035 195 N N 0.152 118.954 118.700 0.171 0.000 2.577 195 N HA 0.511 5.251 4.740 0.000 0.000 0.275 195 N C -1.559 174.020 175.510 0.117 0.000 1.091 195 N CA -0.175 52.959 53.050 0.139 0.000 0.843 195 N CB 1.708 40.285 38.487 0.151 0.000 1.295 195 N HN 0.510 nan 8.380 nan 0.000 0.530 196 A N 1.019 123.881 122.820 0.071 0.000 2.549 196 A HA 0.721 5.041 4.320 0.000 0.000 0.297 196 A C -0.093 177.484 177.584 -0.010 0.000 1.061 196 A CA -0.712 51.340 52.037 0.025 0.000 0.690 196 A CB 1.217 20.216 19.000 -0.001 0.000 1.287 196 A HN 0.415 nan 8.150 nan 0.000 0.402 197 G N 1.063 109.842 108.800 -0.034 0.000 2.364 197 G HA2 0.545 4.505 3.960 0.000 0.000 0.267 197 G HA3 0.545 4.505 3.960 0.000 0.000 0.267 197 G C 0.185 175.042 174.900 -0.071 0.000 1.233 197 G CA 0.734 45.804 45.100 -0.049 0.000 0.885 197 G HN 1.821 nan 8.290 nan 0.000 0.490 198 S N 1.685 117.334 115.700 -0.086 0.000 2.656 198 S HA 0.657 5.127 4.470 0.000 0.000 0.273 198 S C 0.180 174.682 174.600 -0.162 0.000 1.168 198 S CA -1.109 57.028 58.200 -0.105 0.000 0.817 198 S CB 1.386 64.529 63.200 -0.094 0.000 1.146 198 S HN 1.085 nan 8.310 nan 0.000 0.475 202 E N 0.876 120.984 120.200 -0.152 0.000 2.070 202 E HA -0.132 4.218 4.350 0.000 0.000 0.197 202 E C 1.577 178.144 176.600 -0.055 0.000 1.004 202 E CA 1.989 58.333 56.400 -0.093 0.000 0.805 202 E CB -0.204 29.441 29.700 -0.092 0.000 0.744 202 E HN 0.378 nan 8.360 nan 0.000 0.451 203 T N 0.876 115.398 114.554 -0.054 0.000 2.977 203 T HA -0.062 4.288 4.350 0.000 0.000 0.271 203 T C 0.899 175.594 174.700 -0.008 0.000 1.105 203 T CA 0.934 63.028 62.100 -0.009 0.000 1.116 203 T CB -0.228 68.655 68.868 0.025 0.000 0.878 203 T HN 0.100 nan 8.240 nan 0.000 0.509 207 E N 1.520 121.714 120.200 -0.010 0.000 2.108 207 E HA -0.269 4.082 4.350 0.000 0.000 0.203 207 E C 0.887 177.481 176.600 -0.010 0.000 1.022 207 E CA 2.297 58.690 56.400 -0.012 0.000 0.823 207 E CB 0.175 29.869 29.700 -0.009 0.000 0.744 207 E HN 0.623 nan 8.360 nan 0.000 0.456 208 D N 0.246 120.643 120.400 -0.006 0.000 2.219 208 D HA -0.181 4.459 4.640 0.000 0.000 0.205 208 D C 2.215 178.516 176.300 0.002 0.000 0.970 208 D CA 0.526 54.525 54.000 -0.002 0.000 0.851 208 D CB -0.366 40.434 40.800 0.001 0.000 0.943 208 D HN 0.234 nan 8.370 nan 0.000 0.488 209 L N 1.022 122.245 121.223 0.001 0.000 2.156 209 L HA -0.053 4.287 4.340 0.000 0.000 0.208 209 L C 2.403 179.275 176.870 0.003 0.000 1.095 209 L CA 0.917 55.761 54.840 0.007 0.000 0.770 209 L CB -0.459 41.602 42.059 0.004 0.000 0.914 209 L HN -0.134 nan 8.230 nan 0.000 0.439 210 V N 0.042 119.950 119.914 -0.010 0.000 2.233 210 V HA -0.321 3.800 4.120 0.000 0.000 0.247 210 V C 2.463 178.540 176.094 -0.028 0.000 1.050 210 V CA 2.219 64.505 62.300 -0.024 0.000 1.010 210 V CB -0.556 31.246 31.823 -0.035 0.000 0.637 210 V HN 0.509 nan 8.190 nan 0.000 0.444 211 E N -0.001 120.185 120.200 -0.023 0.000 2.204 211 E HA -0.162 4.188 4.350 0.000 0.000 0.195 211 E C 2.139 178.724 176.600 -0.024 0.000 0.990 211 E CA 1.197 57.581 56.400 -0.028 0.000 0.821 211 E CB -0.261 29.428 29.700 -0.018 0.000 0.750 211 E HN 0.624 nan 8.360 nan 0.000 0.477 212 A N 0.905 123.728 122.820 0.005 0.000 2.021 212 A HA 0.040 4.360 4.320 0.000 0.000 0.216 212 A C 1.398 179.032 177.584 0.082 0.000 1.163 212 A CA 0.195 52.260 52.037 0.047 0.000 0.676 212 A CB 0.028 19.067 19.000 0.064 0.000 0.818 212 A HN 0.089 nan 8.150 nan 0.000 0.453 213 L N 1.959 123.209 121.223 0.044 0.000 2.399 213 L HA 0.123 4.463 4.340 0.000 0.000 0.257 213 L C -0.400 176.409 176.870 -0.102 0.000 1.236 213 L CA -0.318 54.564 54.840 0.070 0.000 1.144 213 L CB -0.035 42.069 42.059 0.074 0.000 1.379 213 L HN 0.263 nan 8.230 nan 0.000 0.414 214 K N 2.392 122.540 120.400 -0.419 0.000 2.436 214 K HA 0.053 4.373 4.320 0.000 0.000 0.275 214 K C -1.528 174.823 176.600 -0.415 0.000 0.999 214 K CA -1.365 54.575 56.287 -0.579 0.000 0.980 214 K CB 0.587 32.502 32.500 -0.975 0.000 0.919 214 K HN 0.073 nan 8.250 nan 0.000 0.484 215 P HA -0.188 nan 4.420 nan 0.000 0.220 215 P C 0.472 177.685 177.300 -0.145 0.000 1.148 215 P CA 1.041 64.037 63.100 -0.174 0.000 0.803 215 P CB 0.204 31.787 31.700 -0.195 0.000 0.782 216 E N -1.568 118.507 120.200 -0.208 0.000 2.409 216 E HA -0.167 4.183 4.350 0.000 0.000 0.198 216 E C 0.869 177.513 176.600 0.073 0.000 1.024 216 E CA 1.092 57.435 56.400 -0.094 0.000 0.861 216 E CB -0.974 28.661 29.700 -0.108 0.000 0.788 216 E HN 0.391 nan 8.360 nan 0.000 0.521 217 Y N 0.511 120.831 120.300 0.033 0.000 2.523 217 Y HA 0.070 4.621 4.550 0.000 0.000 0.279 217 Y C 2.234 178.176 175.900 0.070 0.000 1.139 217 Y CA 0.036 58.164 58.100 0.048 0.000 1.296 217 Y CB -0.139 38.356 38.460 0.057 0.000 1.045 217 Y HN 0.095 nan 8.280 nan 0.000 0.538 218 V N -1.508 118.538 119.914 0.220 0.000 3.379 218 V HA 0.289 4.409 4.120 0.000 0.000 0.249 218 V C 2.124 178.367 176.094 0.248 0.000 1.184 218 V CA 1.053 63.487 62.300 0.222 0.000 1.106 218 V CB -0.281 31.688 31.823 0.243 0.000 0.826 218 V HN 0.096 nan 8.190 nan 0.000 0.465 219 A N 1.347 124.323 122.820 0.261 0.000 1.903 219 A HA -0.116 4.204 4.320 0.000 0.000 0.219 219 A C 0.545 178.175 177.584 0.076 0.000 1.191 219 A CA 2.538 54.739 52.037 0.273 0.000 0.638 219 A CB -2.149 16.956 19.000 0.174 0.000 0.823 219 A HN 0.609 nan 8.150 nan 0.000 0.451 220 P HA -0.169 nan 4.420 nan 0.000 0.216 220 P C 1.649 178.972 177.300 0.038 0.000 1.150 220 P CA 1.182 64.299 63.100 0.029 0.000 0.843 220 P CB -0.076 31.644 31.700 0.033 0.000 0.787 221 L N -0.820 120.425 121.223 0.037 0.000 2.027 221 L HA -0.105 4.235 4.340 0.000 0.000 0.206 221 L C 2.159 179.029 176.870 -0.001 0.000 1.074 221 L CA 1.762 56.611 54.840 0.015 0.000 0.745 221 L CB -1.150 40.891 42.059 -0.031 0.000 0.898 221 L HN -0.202 nan 8.230 nan 0.000 0.433 222 V N -0.402 119.480 119.914 -0.052 0.000 2.332 222 V HA -0.295 3.825 4.120 0.000 0.000 0.248 222 V C 2.576 178.617 176.094 -0.088 0.000 1.055 222 V CA 1.765 63.980 62.300 -0.143 0.000 1.038 222 V CB -0.608 30.957 31.823 -0.430 0.000 0.651 222 V HN 0.381 nan 8.190 nan 0.000 0.450 223 L N -0.831 120.294 121.223 -0.163 0.000 2.046 223 L HA -0.186 4.154 4.340 0.000 0.000 0.208 223 L C 2.172 179.233 176.870 0.319 0.000 1.077 223 L CA 2.077 56.847 54.840 -0.117 0.000 0.747 223 L CB -0.864 41.081 42.059 -0.190 0.000 0.896 223 L HN 0.568 nan 8.230 nan 0.000 0.432 224 W N -0.076 121.248 121.300 0.041 0.000 2.379 224 W HA -0.204 4.456 4.660 0.000 0.000 0.307 224 W C 1.895 178.473 176.519 0.098 0.000 1.200 224 W CA 0.996 58.370 57.345 0.047 0.000 1.297 224 W CB -0.067 29.355 29.460 -0.064 0.000 1.140 224 W HN 0.088 nan 8.180 nan 0.000 0.507 225 L N 0.659 121.767 121.223 -0.192 0.000 2.456 225 L HA -0.195 4.145 4.340 0.000 0.000 0.224 225 L C 1.854 178.668 176.870 -0.093 0.000 1.148 225 L CA 0.655 55.319 54.840 -0.293 0.000 0.825 225 L CB -0.569 41.384 42.059 -0.177 0.000 0.937 225 L HN 0.038 nan 8.230 nan 0.000 0.450 226 C N -2.121 117.243 119.300 0.108 0.000 3.038 226 C HA 0.149 4.609 4.460 0.000 0.000 0.279 226 C C 1.157 176.403 174.990 0.426 0.000 1.276 226 C CA -0.667 58.503 59.018 0.253 0.000 1.697 226 C CB -1.176 26.805 27.740 0.401 0.000 2.032 226 C HN 0.331 nan 8.230 nan 0.000 0.636 227 H N 1.932 121.122 119.070 0.199 0.000 2.562 227 H HA 0.065 4.622 4.556 0.000 0.000 0.352 227 H C 1.251 176.582 175.328 0.006 0.000 1.125 227 H CA 0.737 56.819 56.048 0.056 0.000 1.379 227 H CB 0.924 30.669 29.762 -0.028 0.000 1.464 227 H HN 0.537 nan 8.280 nan 0.000 0.563 228 E N 1.534 121.409 120.200 -0.541 0.000 2.160 228 E HA -0.186 4.165 4.350 0.000 0.000 0.195 228 E C 1.361 177.949 176.600 -0.020 0.000 0.991 228 E CA 1.609 57.932 56.400 -0.129 0.000 0.810 228 E CB -0.026 29.501 29.700 -0.288 0.000 0.742 228 E HN 0.512 nan 8.360 nan 0.000 0.466 229 S N -0.146 115.622 115.700 0.113 0.000 2.603 229 S HA 0.023 4.493 4.470 0.000 0.000 0.220 229 S C 0.926 175.588 174.600 0.103 0.000 0.967 229 S CA -0.078 58.261 58.200 0.231 0.000 0.920 229 S CB -0.504 62.938 63.200 0.403 0.000 0.773 229 S HN 0.430 nan 8.310 nan 0.000 0.529 230 C N 2.106 121.285 119.300 -0.201 0.000 2.536 230 C HA 0.422 4.882 4.460 0.000 0.000 0.396 230 C C 1.203 176.109 174.990 -0.141 0.000 1.279 230 C CA -0.324 58.315 59.018 -0.632 0.000 2.148 230 C CB 0.280 27.309 27.740 -1.185 0.000 2.584 230 C HN 0.659 nan 8.230 nan 0.000 0.579 231 E N 0.980 121.114 120.200 -0.110 0.000 2.526 231 E HA 0.064 4.414 4.350 0.000 0.000 0.208 231 E C -0.151 176.285 176.600 -0.274 0.000 0.997 231 E CA -0.108 56.238 56.400 -0.091 0.000 0.961 231 E CB 0.350 30.045 29.700 -0.009 0.000 1.030 231 E HN 0.704 nan 8.360 nan 0.000 0.483 232 E N 2.197 122.273 120.200 -0.208 0.000 2.415 232 E HA 0.026 4.377 4.350 0.000 0.000 0.263 232 E C -0.702 175.751 176.600 -0.245 0.000 0.995 232 E CA 0.255 56.574 56.400 -0.134 0.000 0.915 232 E CB 0.290 29.972 29.700 -0.030 0.000 0.951 232 E HN -0.055 nan 8.360 nan 0.000 0.449 233 N N 2.700 121.290 118.700 -0.185 0.000 2.478 233 N HA 0.396 5.136 4.740 0.000 0.000 0.291 233 N C -0.534 174.949 175.510 -0.044 0.000 1.090 233 N CA 0.352 53.299 53.050 -0.172 0.000 0.911 233 N CB 1.526 39.817 38.487 -0.327 0.000 1.546 233 N HN 0.597 nan 8.380 nan 0.000 0.500 234 G N 1.422 110.229 108.800 0.011 0.000 2.137 234 G HA2 -0.129 3.831 3.960 0.000 0.000 0.237 234 G HA3 -0.129 3.831 3.960 0.000 0.000 0.237 234 G C 0.410 175.295 174.900 -0.025 0.000 1.002 234 G CA 0.028 45.134 45.100 0.010 0.000 0.702 234 G HN 0.869 nan 8.290 nan 0.000 0.515 235 G N -1.013 107.792 108.800 0.010 0.000 2.476 235 G HA2 0.720 4.680 3.960 0.000 0.000 0.286 235 G HA3 0.720 4.680 3.960 0.000 0.000 0.286 235 G C -0.533 174.150 174.900 -0.362 0.000 1.177 235 G CA -0.381 44.590 45.100 -0.216 0.000 0.870 235 G HN 1.144 nan 8.290 nan 0.000 0.528 236 L N 0.540 121.325 121.223 -0.730 0.000 2.349 236 L HA 0.779 5.119 4.340 0.000 0.000 0.278 236 L C -1.612 174.800 176.870 -0.763 0.000 0.996 236 L CA -0.926 53.620 54.840 -0.490 0.000 0.825 236 L CB 1.039 42.898 42.059 -0.334 0.000 1.243 236 L HN 0.354 nan 8.230 nan 0.000 0.412 237 F N 2.297 122.225 119.950 -0.037 0.000 2.551 237 F HA 0.569 5.096 4.527 0.000 0.000 0.316 237 F C 0.159 175.963 175.800 0.007 0.000 1.089 237 F CA -0.661 57.317 58.000 -0.036 0.000 0.915 237 F CB 1.899 40.872 39.000 -0.045 0.000 1.186 237 F HN 0.385 nan 8.300 nan 0.000 0.456 238 E N 1.524 121.840 120.200 0.194 0.000 2.191 238 E HA 0.600 4.950 4.350 0.000 0.000 0.278 238 E C -1.362 175.388 176.600 0.250 0.000 0.972 238 E CA -0.846 55.712 56.400 0.263 0.000 0.804 238 E CB 2.819 32.761 29.700 0.402 0.000 1.110 238 E HN 0.413 nan 8.360 nan 0.000 0.394 239 V N 1.572 121.655 119.914 0.281 0.000 2.777 239 V HA 0.856 4.976 4.120 0.000 0.000 0.306 239 V C -0.950 175.326 176.094 0.303 0.000 1.112 239 V CA -0.045 62.404 62.300 0.248 0.000 0.917 239 V CB 1.716 33.630 31.823 0.153 0.000 1.018 239 V HN 0.777 nan 8.190 nan 0.000 0.426 240 G N 3.647 112.663 108.800 0.360 0.000 2.519 240 G HA2 0.663 4.623 3.960 0.000 0.000 0.292 240 G HA3 0.663 4.623 3.960 0.000 0.000 0.292 240 G C 0.262 175.343 174.900 0.301 0.000 1.507 240 G CA 0.214 45.500 45.100 0.310 0.000 0.806 240 G HN 2.152 nan 8.290 nan 0.000 0.523 241 A N -1.055 121.950 122.820 0.309 0.000 3.408 241 A HA 0.269 4.589 4.320 0.000 0.000 0.269 241 A C 2.460 179.942 177.584 -0.170 0.000 1.124 241 A CA 2.911 55.053 52.037 0.175 0.000 0.999 241 A CB -1.371 17.694 19.000 0.108 0.000 1.067 241 A HN 3.104 nan 8.150 nan 0.000 0.815 242 G N -4.250 104.531 108.800 -0.031 0.000 2.205 242 G HA2 -0.084 3.876 3.960 0.000 0.000 0.180 242 G HA3 -0.084 3.876 3.960 0.000 0.000 0.180 242 G C -0.154 174.791 174.900 0.075 0.000 1.004 242 G CA 0.442 45.477 45.100 -0.108 0.000 0.670 242 G HN 2.046 nan 8.290 nan 0.000 0.496 243 W N 1.030 122.311 121.300 -0.032 0.000 2.627 243 W HA 0.796 5.456 4.660 0.000 0.000 0.339 243 W C -0.582 175.959 176.519 0.037 0.000 1.058 243 W CA -1.122 56.221 57.345 -0.003 0.000 1.223 243 W CB 0.906 30.367 29.460 0.002 0.000 1.389 243 W HN 0.092 nan 8.180 nan 0.000 0.541 244 I N 5.100 125.077 120.570 -0.989 0.000 2.619 244 I HA 0.692 4.862 4.170 0.000 0.000 0.292 244 I C 0.201 175.391 176.117 -1.546 0.000 1.100 244 I CA -1.008 59.705 61.300 -0.978 0.000 1.043 244 I CB 2.036 39.782 38.000 -0.425 0.000 1.239 244 I HN 0.633 nan 8.210 nan 0.000 0.420 245 G N 3.712 111.777 108.800 -1.225 0.000 2.660 245 G HA2 0.596 4.556 3.960 0.000 0.000 0.294 245 G HA3 0.596 4.556 3.960 0.000 0.000 0.294 245 G C -1.915 172.928 174.900 -0.095 0.000 1.369 245 G CA -0.585 44.136 45.100 -0.631 0.000 0.912 245 G HN 0.515 nan 8.290 nan 0.000 0.479 246 K N 0.463 120.846 120.400 -0.029 0.000 2.259 246 K HA 0.692 5.012 4.320 0.000 0.000 0.252 246 K C -1.244 175.259 176.600 -0.162 0.000 0.936 246 K CA -0.707 55.490 56.287 -0.151 0.000 0.810 246 K CB 1.548 33.975 32.500 -0.121 0.000 1.143 246 K HN 0.226 nan 8.250 nan 0.000 0.427 247 L N 3.580 124.638 121.223 -0.274 0.000 2.330 247 L HA 0.645 4.985 4.340 0.000 0.000 0.271 247 L C -0.309 176.377 176.870 -0.306 0.000 1.013 247 L CA -0.438 54.252 54.840 -0.249 0.000 0.816 247 L CB 1.707 43.599 42.059 -0.277 0.000 1.287 247 L HN 0.766 nan 8.230 nan 0.000 0.435 248 R N 0.055 120.383 120.500 -0.285 0.000 2.716 248 R HA 0.478 4.818 4.340 0.000 0.000 0.271 248 R C -1.964 174.197 176.300 -0.232 0.000 1.028 248 R CA -0.960 54.986 56.100 -0.257 0.000 0.883 248 R CB 0.709 30.944 30.300 -0.108 0.000 1.250 248 R HN 0.416 nan 8.270 nan 0.000 0.465 249 W N 0.944 122.227 121.300 -0.029 0.000 2.237 249 W HA 0.349 5.009 4.660 0.000 0.000 0.335 249 W C 0.267 176.799 176.519 0.022 0.000 1.230 249 W CA 0.086 57.429 57.345 -0.003 0.000 1.253 249 W CB 1.033 30.496 29.460 0.004 0.000 1.129 249 W HN 0.587 nan 8.180 nan 0.000 0.590 250 E N 2.547 122.978 120.200 0.385 0.000 2.292 250 E HA 0.454 4.804 4.350 0.000 0.000 0.272 250 E C -1.309 175.518 176.600 0.378 0.000 0.881 250 E CA -0.970 55.602 56.400 0.286 0.000 0.754 250 E CB 1.605 31.425 29.700 0.200 0.000 1.201 250 E HN 0.486 nan 8.360 nan 0.000 0.425 251 R N 2.108 122.764 120.500 0.259 0.000 2.621 251 R HA 0.328 4.668 4.340 0.000 0.000 0.292 251 R C -0.682 175.615 176.300 -0.005 0.000 0.969 251 R CA -0.440 55.745 56.100 0.143 0.000 0.887 251 R CB 1.608 31.929 30.300 0.035 0.000 1.180 251 R HN 0.757 nan 8.270 nan 0.000 0.450 252 T N 1.084 115.466 114.554 -0.288 0.000 2.926 252 T HA 0.093 4.443 4.350 0.000 0.000 0.307 252 T C 1.713 176.288 174.700 -0.209 0.000 1.059 252 T CA -0.510 61.341 62.100 -0.414 0.000 1.122 252 T CB 0.608 69.063 68.868 -0.689 0.000 0.972 252 T HN 0.577 nan 8.240 nan 0.000 0.545 253 L N 2.261 123.390 121.223 -0.156 0.000 2.127 253 L HA 0.139 4.479 4.340 0.000 0.000 0.211 253 L C 2.008 178.809 176.870 -0.115 0.000 1.089 253 L CA 1.342 56.123 54.840 -0.098 0.000 0.757 253 L CB -1.496 40.522 42.059 -0.069 0.000 0.899 253 L HN 1.265 nan 8.230 nan 0.000 0.434 254 G N -0.687 108.014 108.800 -0.165 0.000 2.584 254 G HA2 -0.034 3.926 3.960 0.000 0.000 0.229 254 G HA3 -0.034 3.926 3.960 0.000 0.000 0.229 254 G C -0.579 174.257 174.900 -0.106 0.000 1.320 254 G CA -0.291 44.714 45.100 -0.158 0.000 0.891 254 G HN 0.721 nan 8.290 nan 0.000 0.573 255 A N -1.213 121.560 122.820 -0.078 0.000 2.547 255 A HA 0.727 5.047 4.320 0.000 0.000 0.297 255 A C -0.502 177.071 177.584 -0.019 0.000 1.056 255 A CA -0.295 51.717 52.037 -0.042 0.000 0.688 255 A CB 1.222 20.203 19.000 -0.031 0.000 1.282 255 A HN 1.327 nan 8.150 nan 0.000 0.400 256 I N 3.312 123.876 120.570 -0.010 0.000 2.291 256 I HA 0.198 4.368 4.170 0.000 0.000 0.292 256 I C 1.214 177.335 176.117 0.006 0.000 1.064 256 I CA -0.293 61.007 61.300 -0.001 0.000 1.269 256 I CB 1.552 39.552 38.000 -0.000 0.000 1.418 256 I HN 0.591 nan 8.210 nan 0.000 0.485 257 V N 2.783 122.706 119.914 0.014 0.000 3.608 257 V HA 0.225 4.346 4.120 0.000 0.000 0.269 257 V C 0.948 177.051 176.094 0.015 0.000 1.245 257 V CA 0.032 62.345 62.300 0.022 0.000 1.138 257 V CB -0.476 31.370 31.823 0.039 0.000 0.841 257 V HN 0.718 nan 8.190 nan 0.000 0.451 258 R N 1.390 121.896 120.500 0.010 0.000 2.474 258 R HA 0.580 4.920 4.340 0.000 0.000 0.295 258 R C -0.510 175.791 176.300 0.001 0.000 0.980 258 R CA -0.555 55.548 56.100 0.005 0.000 0.934 258 R CB 1.161 31.464 30.300 0.004 0.000 1.101 258 R HN 0.393 nan 8.270 nan 0.000 0.469 259 K N 2.232 122.632 120.400 -0.001 0.000 2.328 259 K HA 0.294 4.614 4.320 0.000 0.000 0.246 259 K C -0.730 175.866 176.600 -0.007 0.000 0.955 259 K CA -1.075 55.209 56.287 -0.004 0.000 0.817 259 K CB 1.931 34.429 32.500 -0.003 0.000 1.208 259 K HN 0.464 nan 8.250 nan 0.000 0.432 260 R N 1.965 122.458 120.500 -0.011 0.000 2.494 260 R HA -0.124 4.216 4.340 0.000 0.000 0.291 260 R C -0.662 175.631 176.300 -0.011 0.000 0.953 260 R CA 0.810 56.902 56.100 -0.014 0.000 1.098 260 R CB -0.428 29.860 30.300 -0.020 0.000 0.911 260 R HN 0.722 nan 8.270 nan 0.000 0.407 261 N N 3.561 122.255 118.700 -0.010 0.000 2.637 261 N HA -0.235 4.505 4.740 0.000 0.000 0.287 261 N C -1.255 174.251 175.510 -0.007 0.000 1.130 261 N CA 0.434 53.479 53.050 -0.008 0.000 0.764 261 N CB -0.161 38.320 38.487 -0.009 0.000 0.935 261 N HN 0.563 nan 8.380 nan 0.000 0.558 262 Q N 0.262 120.059 119.800 -0.006 0.000 2.686 262 Q HA 0.145 4.485 4.340 0.000 0.000 0.222 262 Q C -2.135 173.863 176.000 -0.004 0.000 0.777 262 Q CA -0.841 54.959 55.803 -0.004 0.000 1.018 262 Q CB 1.380 30.115 28.738 -0.004 0.000 1.563 262 Q HN 0.317 nan 8.270 nan 0.000 0.479 266 P HA 0.043 nan 4.420 nan 0.000 0.217 266 P C 1.167 178.439 177.300 -0.045 0.000 1.150 266 P CA 1.048 64.124 63.100 -0.040 0.000 0.832 266 P CB 0.090 31.761 31.700 -0.049 0.000 0.787 267 E N -0.291 119.890 120.200 -0.032 0.000 2.110 267 E HA -0.111 4.239 4.350 0.000 0.000 0.193 267 E C 2.094 178.689 176.600 -0.009 0.000 0.988 267 E CA 1.389 57.772 56.400 -0.027 0.000 0.804 267 E CB -1.095 28.594 29.700 -0.019 0.000 0.745 267 E HN 0.156 nan 8.360 nan 0.000 0.458 268 A N 0.373 123.193 122.820 0.001 0.000 1.930 268 A HA -0.130 4.190 4.320 0.000 0.000 0.217 268 A C 2.429 180.040 177.584 0.044 0.000 1.175 268 A CA 1.232 53.281 52.037 0.020 0.000 0.627 268 A CB -0.613 18.397 19.000 0.017 0.000 0.815 268 A HN 0.151 nan 8.150 nan 0.000 0.443 269 V N 0.255 120.192 119.914 0.038 0.000 2.295 269 V HA -0.264 3.856 4.120 0.000 0.000 0.246 269 V C 2.661 178.823 176.094 0.112 0.000 1.049 269 V CA 2.276 64.630 62.300 0.089 0.000 1.024 269 V CB -0.817 31.032 31.823 0.043 0.000 0.648 269 V HN 0.689 nan 8.190 nan 0.000 0.447 270 R N 0.169 120.655 120.500 -0.022 0.000 2.105 270 R HA -0.212 4.128 4.340 0.000 0.000 0.239 270 R C 1.882 178.226 176.300 0.074 0.000 1.135 270 R CA 2.139 58.201 56.100 -0.063 0.000 0.967 270 R CB -0.388 29.844 30.300 -0.113 0.000 0.861 270 R HN 0.497 nan 8.270 nan 0.000 0.442 271 D N 0.061 120.500 120.400 0.065 0.000 2.264 271 D HA -0.081 4.559 4.640 0.000 0.000 0.208 271 D C 0.652 177.015 176.300 0.106 0.000 0.966 271 D CA 0.874 54.917 54.000 0.073 0.000 0.864 271 D CB -0.112 40.713 40.800 0.042 0.000 0.933 271 D HN 0.269 nan 8.370 nan 0.000 0.499 272 N N -0.400 118.388 118.700 0.146 0.000 2.238 272 N HA -0.006 4.734 4.740 0.000 0.000 0.222 272 N C 1.150 176.775 175.510 0.191 0.000 1.133 272 N CA -0.276 52.852 53.050 0.130 0.000 0.854 272 N CB 0.387 38.928 38.487 0.090 0.000 1.041 272 N HN 0.339 nan 8.380 nan 0.000 0.510 273 W N 1.173 122.464 121.300 -0.015 0.000 2.335 273 W HA -0.193 4.467 4.660 0.000 0.000 0.311 273 W C 1.528 178.038 176.519 -0.016 0.000 1.213 273 W CA 1.015 58.352 57.345 -0.014 0.000 1.274 273 W CB 0.141 29.598 29.460 -0.005 0.000 1.148 273 W HN -0.140 nan 8.180 nan 0.000 0.498 274 V N 0.935 120.881 119.914 0.053 0.000 2.324 274 V HA -0.361 3.759 4.120 0.000 0.000 0.250 274 V C 2.336 178.354 176.094 -0.127 0.000 1.060 274 V CA 2.399 64.670 62.300 -0.049 0.000 1.042 274 V CB -0.951 30.882 31.823 0.016 0.000 0.650 274 V HN 0.151 nan 8.190 nan 0.000 0.450 275 K N -0.131 120.213 120.400 -0.093 0.000 2.025 275 K HA -0.125 4.195 4.320 0.000 0.000 0.207 275 K C 2.105 178.577 176.600 -0.212 0.000 1.049 275 K CA 1.652 57.870 56.287 -0.116 0.000 0.933 275 K CB -0.241 32.222 32.500 -0.062 0.000 0.714 275 K HN 0.410 nan 8.250 nan 0.000 0.438 276 I N 0.792 121.203 120.570 -0.264 0.000 2.264 276 I HA -0.330 3.840 4.170 0.000 0.000 0.248 276 I C 1.720 177.506 176.117 -0.552 0.000 1.111 276 I CA 0.908 61.975 61.300 -0.387 0.000 1.382 276 I CB -0.140 37.593 38.000 -0.447 0.000 1.060 276 I HN 0.313 nan 8.210 nan 0.000 0.418 277 C N 0.021 118.954 119.300 -0.612 0.000 2.754 277 C HA 0.140 4.600 4.460 0.000 0.000 0.276 277 C C 0.856 175.610 174.990 -0.392 0.000 1.264 277 C CA -0.724 57.959 59.018 -0.558 0.000 1.700 277 C CB -1.471 25.931 27.740 -0.564 0.000 1.885 277 C HN 0.351 nan 8.230 nan 0.000 0.607 278 D N -0.049 120.152 120.400 -0.332 0.000 2.317 278 D HA 0.173 4.813 4.640 0.000 0.000 0.252 278 D C 0.174 176.330 176.300 -0.239 0.000 1.174 278 D CA -0.435 53.459 54.000 -0.176 0.000 0.866 278 D CB 0.289 41.023 40.800 -0.110 0.000 1.127 278 D HN 0.325 nan 8.370 nan 0.000 0.467 279 F N 1.385 121.309 119.950 -0.044 0.000 2.732 279 F HA 0.133 4.660 4.527 0.000 0.000 0.303 279 F C 1.273 177.065 175.800 -0.013 0.000 1.110 279 F CA -0.234 57.751 58.000 -0.024 0.000 1.355 279 F CB 0.138 39.132 39.000 -0.009 0.000 1.081 279 F HN 0.147 nan 8.300 nan 0.000 0.565 280 S N 1.722 117.482 115.700 0.100 0.000 2.544 280 S HA -0.062 4.408 4.470 0.000 0.000 0.290 280 S C 0.723 175.351 174.600 0.047 0.000 1.276 280 S CA -0.092 58.147 58.200 0.066 0.000 1.075 280 S CB -0.135 63.084 63.200 0.032 0.000 0.849 280 S HN 0.450 nan 8.310 nan 0.000 0.494 281 N N -0.282 118.450 118.700 0.053 0.000 2.714 281 N HA -0.196 4.544 4.740 0.000 0.000 0.250 281 N C 0.168 175.706 175.510 0.046 0.000 1.117 281 N CA 0.843 53.917 53.050 0.041 0.000 0.719 281 N CB -1.519 36.980 38.487 0.020 0.000 1.081 281 N HN 0.822 nan 8.380 nan 0.000 0.557 282 A N 0.561 123.433 122.820 0.086 0.000 2.547 282 A HA 0.362 4.682 4.320 0.000 0.000 0.233 282 A C 1.071 178.705 177.584 0.083 0.000 1.067 282 A CA 0.651 52.748 52.037 0.101 0.000 0.763 282 A CB 0.302 19.468 19.000 0.276 0.000 1.007 282 A HN 0.532 nan 8.150 nan 0.000 0.506 283 S N 0.171 115.911 115.700 0.066 0.000 2.730 283 S HA 0.693 5.163 4.470 0.000 0.000 0.284 283 S C -0.559 174.092 174.600 0.085 0.000 1.153 283 S CA -0.747 57.487 58.200 0.057 0.000 0.995 283 S CB 1.055 64.273 63.200 0.030 0.000 1.058 283 S HN 0.439 nan 8.310 nan 0.000 0.552 284 K N 2.382 122.825 120.400 0.071 0.000 2.533 284 K HA 0.438 4.758 4.320 0.000 0.000 0.207 284 K C -2.530 174.116 176.600 0.076 0.000 1.052 284 K CA -2.026 54.313 56.287 0.087 0.000 1.030 284 K CB 0.546 33.087 32.500 0.067 0.000 1.522 284 K HN 0.529 nan 8.250 nan 0.000 0.543 285 P HA 0.005 nan 4.420 nan 0.000 0.268 285 P C -0.367 176.975 177.300 0.069 0.000 1.205 285 P CA -0.030 63.102 63.100 0.053 0.000 0.771 285 P CB 1.096 32.812 31.700 0.027 0.000 0.858 286 K N 0.438 120.865 120.400 0.045 0.000 2.502 286 K HA 0.235 4.555 4.320 0.000 0.000 0.211 286 K C 0.368 176.988 176.600 0.034 0.000 1.259 286 K CA -0.335 55.982 56.287 0.049 0.000 0.983 286 K CB 0.437 32.959 32.500 0.037 0.000 1.054 286 K HN 0.448 nan 8.250 nan 0.000 0.572 287 S N -0.432 115.279 115.700 0.018 0.000 2.564 287 S HA 0.346 4.816 4.470 0.000 0.000 0.274 287 S C 0.528 175.125 174.600 -0.004 0.000 1.124 287 S CA -1.028 57.177 58.200 0.009 0.000 0.869 287 S CB 1.560 64.766 63.200 0.009 0.000 1.105 287 S HN 0.194 nan 8.310 nan 0.000 0.472 288 I N 1.167 121.733 120.570 -0.007 0.000 2.315 288 I HA -0.167 4.003 4.170 0.000 0.000 0.248 288 I C 2.129 178.239 176.117 -0.013 0.000 1.117 288 I CA 1.555 62.845 61.300 -0.016 0.000 1.404 288 I CB -0.125 37.866 38.000 -0.016 0.000 1.071 288 I HN 0.790 nan 8.210 nan 0.000 0.419 289 Q N 0.561 120.357 119.800 -0.007 0.000 2.096 289 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 289 Q C 2.017 178.012 176.000 -0.009 0.000 0.982 289 Q CA 2.066 57.865 55.803 -0.006 0.000 0.850 289 Q CB -0.336 28.401 28.738 -0.002 0.000 0.901 289 Q HN 0.591 nan 8.270 nan 0.000 0.422 290 E N -0.610 119.586 120.200 -0.008 0.000 2.152 290 E HA -0.133 4.218 4.350 0.000 0.000 0.192 290 E C 1.833 178.424 176.600 -0.015 0.000 0.983 290 E CA 0.935 57.329 56.400 -0.009 0.000 0.818 290 E CB -0.028 29.670 29.700 -0.004 0.000 0.758 290 E HN 0.246 nan 8.360 nan 0.000 0.467 291 S N -0.843 114.846 115.700 -0.019 0.000 2.371 291 S HA -0.098 4.372 4.470 0.000 0.000 0.224 291 S C 1.914 176.500 174.600 -0.024 0.000 1.029 291 S CA 1.618 59.801 58.200 -0.028 0.000 0.978 291 S CB -0.233 62.944 63.200 -0.039 0.000 0.833 291 S HN 0.331 nan 8.310 nan 0.000 0.466 292 T N 0.753 115.295 114.554 -0.020 0.000 2.857 292 T HA 0.044 4.394 4.350 0.000 0.000 0.266 292 T C 1.867 176.558 174.700 -0.014 0.000 1.048 292 T CA 1.165 63.255 62.100 -0.016 0.000 1.139 292 T CB -0.840 68.020 68.868 -0.014 0.000 0.874 292 T HN 0.536 nan 8.240 nan 0.000 0.455 293 G N 0.940 109.731 108.800 -0.015 0.000 2.422 293 G HA2 -0.058 3.902 3.960 0.000 0.000 0.218 293 G HA3 -0.058 3.902 3.960 0.000 0.000 0.218 293 G C 1.684 176.573 174.900 -0.018 0.000 1.146 293 G CA 0.954 46.044 45.100 -0.017 0.000 0.769 293 G HN 0.554 nan 8.290 nan 0.000 0.547 294 G N 1.107 109.897 108.800 -0.018 0.000 2.404 294 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 294 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 294 G C 1.645 176.538 174.900 -0.012 0.000 1.174 294 G CA 0.804 45.894 45.100 -0.017 0.000 0.780 294 G HN 0.288 nan 8.290 nan 0.000 0.537 295 I N 1.113 121.675 120.570 -0.012 0.000 2.286 295 I HA -0.077 4.093 4.170 0.000 0.000 0.248 295 I C 2.741 178.860 176.117 0.003 0.000 1.115 295 I CA 0.802 62.098 61.300 -0.007 0.000 1.392 295 I CB -0.847 37.147 38.000 -0.011 0.000 1.065 295 I HN 0.184 nan 8.210 nan 0.000 0.418 296 I N 0.438 121.009 120.570 0.002 0.000 2.394 296 I HA -0.268 3.902 4.170 0.000 0.000 0.251 296 I C 2.496 178.628 176.117 0.025 0.000 1.136 296 I CA 1.109 62.416 61.300 0.011 0.000 1.425 296 I CB -0.219 37.782 38.000 0.002 0.000 1.079 296 I HN 0.303 nan 8.210 nan 0.000 0.425 297 E N 0.699 120.905 120.200 0.010 0.000 2.208 297 E HA -0.139 4.211 4.350 0.000 0.000 0.193 297 E C 2.245 178.882 176.600 0.061 0.000 0.988 297 E CA 0.716 57.124 56.400 0.014 0.000 0.828 297 E CB 0.305 29.991 29.700 -0.023 0.000 0.763 297 E HN 0.251 nan 8.360 nan 0.000 0.478 298 V N 1.352 121.288 119.914 0.038 0.000 2.358 298 V HA -0.257 3.863 4.120 0.000 0.000 0.246 298 V C 2.404 178.526 176.094 0.048 0.000 1.047 298 V CA 1.335 63.657 62.300 0.036 0.000 1.035 298 V CB -0.388 31.443 31.823 0.014 0.000 0.658 298 V HN 0.359 nan 8.190 nan 0.000 0.452 299 L N -0.404 120.848 121.223 0.048 0.000 2.012 299 L HA -0.245 4.095 4.340 0.000 0.000 0.210 299 L C 2.680 179.587 176.870 0.061 0.000 1.073 299 L CA 2.238 57.104 54.840 0.043 0.000 0.748 299 L CB -1.019 41.063 42.059 0.038 0.000 0.891 299 L HN 0.501 nan 8.230 nan 0.000 0.431 300 H N 1.374 120.440 119.070 -0.006 0.000 2.290 300 H HA -0.186 4.370 4.556 0.000 0.000 0.298 300 H C 2.118 177.443 175.328 -0.005 0.000 1.087 300 H CA 1.955 58.000 56.048 -0.005 0.000 1.291 300 H CB 0.074 29.833 29.762 -0.005 0.000 1.369 300 H HN 0.270 nan 8.280 nan 0.000 0.492 301 K N 0.058 120.564 120.400 0.176 0.000 2.103 301 K HA -0.112 4.208 4.320 0.000 0.000 0.207 301 K C 2.546 179.132 176.600 -0.023 0.000 1.048 301 K CA 1.606 57.945 56.287 0.086 0.000 0.930 301 K CB 0.051 32.612 32.500 0.102 0.000 0.716 301 K HN 0.327 nan 8.250 nan 0.000 0.444 302 I N 1.228 121.788 120.570 -0.016 0.000 2.286 302 I HA -0.198 3.973 4.170 0.000 0.000 0.245 302 I C 0.738 176.822 176.117 -0.055 0.000 1.104 302 I CA 1.074 62.358 61.300 -0.027 0.000 1.397 302 I CB -0.054 37.940 38.000 -0.011 0.000 1.072 302 I HN 0.092 nan 8.210 nan 0.000 0.417 303 D N 1.733 122.084 120.400 -0.082 0.000 2.706 303 D HA 0.358 4.998 4.640 0.000 0.000 0.236 303 D C 0.382 176.583 176.300 -0.164 0.000 1.231 303 D CA 0.391 54.334 54.000 -0.095 0.000 0.828 303 D CB 0.349 41.106 40.800 -0.072 0.000 1.015 303 D HN 0.408 nan 8.370 nan 0.000 0.484 304 S N 0.000 115.589 115.700 -0.185 0.000 2.498 304 S HA 0.000 4.470 4.470 0.000 0.000 0.327 304 S CA 0.000 nan 58.200 nan 0.000 1.107 304 S CB 0.000 nan 63.200 nan 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517