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 3nm4_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKIGILGAMR EEITPILELF GVDFEEIPLG GNVFHKGVYH NKEIIVAYSK DATA SEQUENCE IGKVHSTLTT TSMILAFGVQ KVLFSGVAGS LVKDLKINDL LVATQLVQHD DATA SEQUENCE VDLSAFDHPL GFIPESAIFI ETSGSLNALA KKIANEQHIA LKEGVIASGD DATA SEQUENCE QFVHSKERKE FLVSEFKASA VEMEGASVAF VCQKFGVPCC VLRSISDNAD DATA SEQUENCE EKAGMSFDEF LEKSAHTSAK FLKSMVDEL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.020 176.000 0.034 0.000 1.003 2 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 2 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 3 K N 0.961 121.381 120.400 0.033 0.000 2.426 3 K HA 0.651 4.966 4.320 -0.008 0.000 0.254 3 K C -1.155 175.466 176.600 0.034 0.000 0.936 3 K CA -0.450 55.857 56.287 0.034 0.000 0.801 3 K CB 1.856 34.377 32.500 0.035 0.000 1.139 3 K HN 0.437 nan 8.250 nan 0.000 0.424 4 I N 1.573 122.160 120.570 0.029 0.000 2.436 4 I HA 0.312 4.477 4.170 -0.008 0.000 0.289 4 I C 0.356 176.481 176.117 0.013 0.000 1.010 4 I CA -0.844 60.474 61.300 0.029 0.000 1.098 4 I CB 2.100 40.120 38.000 0.033 0.000 1.266 4 I HN 0.660 nan 8.210 nan 0.000 0.434 5 G N 6.859 115.677 108.800 0.030 0.000 2.356 5 G HA2 0.725 4.680 3.960 -0.008 0.000 0.298 5 G HA3 0.725 4.680 3.960 -0.008 0.000 0.298 5 G C -0.715 174.204 174.900 0.031 0.000 1.145 5 G CA -0.350 44.767 45.100 0.028 0.000 0.850 5 G HN 0.505 nan 8.290 nan 0.000 0.487 6 I N 1.978 122.548 120.570 0.001 0.000 2.447 6 I HA 0.305 4.470 4.170 -0.008 0.000 0.287 6 I C -0.967 175.120 176.117 -0.050 0.000 1.023 6 I CA -0.693 60.599 61.300 -0.014 0.000 1.083 6 I CB 2.023 40.001 38.000 -0.037 0.000 1.245 6 I HN 0.227 nan 8.210 nan 0.000 0.434 7 L N 5.839 127.009 121.223 -0.088 0.000 2.362 7 L HA 0.937 5.272 4.340 -0.008 0.000 0.271 7 L C -0.084 176.432 176.870 -0.590 0.000 1.002 7 L CA 0.065 54.808 54.840 -0.161 0.000 0.818 7 L CB 1.943 44.056 42.059 0.089 0.000 1.298 7 L HN 0.609 nan 8.230 nan 0.000 0.420 8 G N 1.461 109.997 108.800 -0.440 0.000 2.714 8 G HA2 0.625 4.580 3.960 -0.008 0.000 0.292 8 G HA3 0.625 4.580 3.960 -0.008 0.000 0.292 8 G C -0.295 174.556 174.900 -0.083 0.000 1.308 8 G CA -0.059 44.704 45.100 -0.562 0.000 0.964 8 G HN 0.868 nan 8.290 nan 0.000 0.484 9 A N -0.757 122.138 122.820 0.126 0.000 2.014 9 A HA 0.545 4.860 4.320 -0.008 0.000 0.210 9 A C 1.014 178.719 177.584 0.201 0.000 1.188 9 A CA 0.696 52.904 52.037 0.285 0.000 0.731 9 A CB -0.060 19.165 19.000 0.374 0.000 0.858 9 A HN 0.509 nan 8.150 nan 0.000 0.464 10 M N -2.247 117.371 119.600 0.030 0.000 2.662 10 M HA 0.388 4.863 4.480 -0.008 0.000 0.310 10 M C 0.927 176.846 176.300 -0.634 0.000 1.204 10 M CA -0.694 54.455 55.300 -0.252 0.000 0.891 10 M CB 2.059 34.602 32.600 -0.094 0.000 1.732 10 M HN 0.247 nan 8.290 nan 0.000 0.467 11 R N 0.814 120.588 120.500 -1.210 0.000 2.103 11 R HA -0.190 4.146 4.340 -0.008 0.000 0.242 11 R C 1.181 177.252 176.300 -0.381 0.000 1.142 11 R CA 2.256 57.801 56.100 -0.925 0.000 0.960 11 R CB 0.092 29.973 30.300 -0.699 0.000 0.858 11 R HN 0.678 nan 8.270 nan 0.000 0.439 12 E N 0.185 120.218 120.200 -0.278 0.000 2.265 12 E HA -0.170 4.175 4.350 -0.008 0.000 0.196 12 E C 1.552 178.072 176.600 -0.133 0.000 0.996 12 E CA 1.394 57.695 56.400 -0.165 0.000 0.832 12 E CB 0.077 29.698 29.700 -0.131 0.000 0.756 12 E HN 0.515 nan 8.360 nan 0.000 0.491 13 E N -0.331 119.783 120.200 -0.142 0.000 2.299 13 E HA -0.025 4.320 4.350 -0.008 0.000 0.193 13 E C 1.874 178.398 176.600 -0.127 0.000 0.998 13 E CA 0.788 57.122 56.400 -0.111 0.000 0.851 13 E CB 0.071 29.715 29.700 -0.093 0.000 0.795 13 E HN 0.485 nan 8.360 nan 0.000 0.492 14 I N -3.104 117.380 120.570 -0.143 0.000 3.854 14 I HA 0.132 4.297 4.170 -0.008 0.000 0.312 14 I C 1.807 177.831 176.117 -0.156 0.000 1.273 14 I CA 0.134 61.347 61.300 -0.144 0.000 1.298 14 I CB 0.206 38.126 38.000 -0.133 0.000 1.071 14 I HN -0.210 nan 8.210 nan 0.000 0.428 15 T N 3.160 117.628 114.554 -0.143 0.000 2.635 15 T HA -0.061 4.284 4.350 -0.008 0.000 0.267 15 T C -0.383 174.271 174.700 -0.077 0.000 1.040 15 T CA 2.383 64.410 62.100 -0.121 0.000 1.156 15 T CB -1.327 67.483 68.868 -0.097 0.000 0.863 15 T HN 0.392 nan 8.240 nan 0.000 0.430 16 P HA 0.055 nan 4.420 nan 0.000 0.220 16 P C 1.512 178.788 177.300 -0.041 0.000 1.148 16 P CA 0.905 64.001 63.100 -0.007 0.000 0.803 16 P CB -0.253 31.463 31.700 0.028 0.000 0.782 17 I N -0.627 119.911 120.570 -0.054 0.000 2.179 17 I HA -0.220 3.945 4.170 -0.008 0.000 0.242 17 I C 2.572 178.751 176.117 0.104 0.000 1.088 17 I CA 1.303 62.609 61.300 0.009 0.000 1.357 17 I CB -0.705 37.304 38.000 0.015 0.000 1.051 17 I HN -0.156 nan 8.210 nan 0.000 0.409 18 L N 0.236 121.432 121.223 -0.045 0.000 2.083 18 L HA -0.205 4.130 4.340 -0.008 0.000 0.209 18 L C 2.482 179.440 176.870 0.147 0.000 1.083 18 L CA 1.450 56.251 54.840 -0.064 0.000 0.752 18 L CB -0.610 41.236 42.059 -0.356 0.000 0.899 18 L HN 0.277 nan 8.230 nan 0.000 0.433 19 E N 0.180 120.415 120.200 0.058 0.000 2.072 19 E HA -0.187 4.158 4.350 -0.008 0.000 0.191 19 E C 2.364 178.999 176.600 0.058 0.000 0.985 19 E CA 0.955 57.395 56.400 0.067 0.000 0.801 19 E CB -0.110 29.610 29.700 0.034 0.000 0.750 19 E HN 0.435 nan 8.360 nan 0.000 0.452 20 L N -0.069 121.146 121.223 -0.013 0.000 2.083 20 L HA -0.163 4.172 4.340 -0.008 0.000 0.209 20 L C 2.226 178.982 176.870 -0.190 0.000 1.083 20 L CA 0.970 55.728 54.840 -0.138 0.000 0.752 20 L CB -0.290 41.593 42.059 -0.293 0.000 0.899 20 L HN 0.101 nan 8.230 nan 0.000 0.433 21 F N 0.142 120.066 119.950 -0.044 0.000 2.186 21 F HA -0.004 4.520 4.527 -0.006 0.000 0.299 21 F C 2.040 177.871 175.800 0.051 0.000 1.090 21 F CA 1.116 59.044 58.000 -0.120 0.000 1.307 21 F CB -0.828 38.096 39.000 -0.127 0.000 1.019 21 F HN 0.203 nan 8.300 nan 0.000 0.489 22 G N 0.595 109.551 108.800 0.260 0.000 2.203 22 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.263 22 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.263 22 G C 0.204 175.180 174.900 0.128 0.000 1.012 22 G CA 0.361 45.569 45.100 0.179 0.000 0.749 22 G HN 0.579 nan 8.290 nan 0.000 0.512 23 V N -3.781 116.168 119.914 0.058 0.000 3.193 23 V HA 0.820 4.935 4.120 -0.008 0.000 0.320 23 V C 0.219 176.147 176.094 -0.276 0.000 1.112 23 V CA -1.453 60.767 62.300 -0.133 0.000 1.026 23 V CB 1.647 33.343 31.823 -0.213 0.000 1.128 23 V HN 0.028 nan 8.190 nan 0.000 0.452 24 D N 1.034 121.291 120.400 -0.239 0.000 2.382 24 D HA 0.439 5.074 4.640 -0.008 0.000 0.245 24 D C -0.901 175.192 176.300 -0.344 0.000 1.120 24 D CA 0.751 54.657 54.000 -0.156 0.000 0.890 24 D CB 0.741 41.501 40.800 -0.067 0.000 1.201 24 D HN 0.489 nan 8.370 nan 0.000 0.433 25 F N 0.556 120.546 119.950 0.067 0.000 2.507 25 F HA 0.187 4.710 4.527 -0.008 0.000 0.325 25 F C 0.819 176.668 175.800 0.081 0.000 1.116 25 F CA -0.947 57.103 58.000 0.084 0.000 0.930 25 F CB 1.571 40.654 39.000 0.139 0.000 1.146 25 F HN 0.136 nan 8.300 nan 0.000 0.447 26 E N 3.006 123.345 120.200 0.232 0.000 2.229 26 E HA 0.174 4.520 4.350 -0.008 0.000 0.283 26 E C -0.910 175.764 176.600 0.123 0.000 1.030 26 E CA -0.388 56.100 56.400 0.147 0.000 0.836 26 E CB 0.732 30.495 29.700 0.105 0.000 1.068 26 E HN 0.632 nan 8.360 nan 0.000 0.401 27 E N 4.456 124.689 120.200 0.055 0.000 2.200 27 E HA 0.305 4.650 4.350 -0.008 0.000 0.283 27 E C -0.533 176.063 176.600 -0.007 0.000 1.015 27 E CA -0.231 56.127 56.400 -0.071 0.000 0.819 27 E CB 1.208 30.843 29.700 -0.107 0.000 1.081 27 E HN 0.441 nan 8.360 nan 0.000 0.397 28 I N 5.330 125.914 120.570 0.022 0.000 2.439 28 I HA 0.279 4.444 4.170 -0.008 0.000 0.285 28 I C -2.440 173.797 176.117 0.201 0.000 1.021 28 I CA -2.486 58.902 61.300 0.147 0.000 1.091 28 I CB 1.789 39.965 38.000 0.292 0.000 1.242 28 I HN 0.229 nan 8.210 nan 0.000 0.439 29 P HA 0.491 nan 4.420 nan 0.000 0.284 29 P C -1.150 176.270 177.300 0.200 0.000 1.253 29 P CA -0.538 62.635 63.100 0.122 0.000 0.800 29 P CB 1.340 33.069 31.700 0.050 0.000 0.961 30 L N 1.749 123.129 121.223 0.262 0.000 2.705 30 L HA 0.533 4.868 4.340 -0.008 0.000 0.260 30 L C 0.508 177.525 176.870 0.245 0.000 0.921 30 L CA 0.489 55.477 54.840 0.247 0.000 0.948 30 L CB 1.176 43.404 42.059 0.281 0.000 1.427 30 L HN 0.599 nan 8.230 nan 0.000 0.432 31 G N 2.931 111.816 108.800 0.141 0.000 2.258 31 G HA2 0.096 4.052 3.960 -0.008 0.000 0.274 31 G HA3 0.096 4.052 3.960 -0.008 0.000 0.274 31 G C 1.175 176.130 174.900 0.093 0.000 1.021 31 G CA 1.078 46.250 45.100 0.119 0.000 0.798 31 G HN 2.385 nan 8.290 nan 0.000 0.507 32 G N -2.013 106.820 108.800 0.056 0.000 2.176 32 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.253 32 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.253 32 G C 0.076 174.926 174.900 -0.083 0.000 0.979 32 G CA 0.670 45.773 45.100 0.006 0.000 0.641 32 G HN 1.152 nan 8.290 nan 0.000 0.530 33 N N -1.321 117.317 118.700 -0.103 0.000 2.404 33 N HA 0.659 5.394 4.740 -0.008 0.000 0.297 33 N C -0.686 174.606 175.510 -0.364 0.000 1.163 33 N CA -0.707 52.128 53.050 -0.359 0.000 0.864 33 N CB 2.515 40.654 38.487 -0.578 0.000 1.247 33 N HN 0.050 nan 8.380 nan 0.000 0.510 34 V N 2.124 121.707 119.914 -0.552 0.000 2.409 34 V HA 0.421 4.536 4.120 -0.008 0.000 0.291 34 V C -1.048 174.627 176.094 -0.699 0.000 1.020 34 V CA -0.562 61.468 62.300 -0.450 0.000 0.848 34 V CB 0.304 31.909 31.823 -0.363 0.000 0.990 34 V HN 0.512 nan 8.190 nan 0.000 0.430 35 F N 3.002 122.754 119.950 -0.329 0.000 2.420 35 F HA 0.509 5.033 4.527 -0.006 0.000 0.342 35 F C 0.440 175.985 175.800 -0.424 0.000 1.113 35 F CA -0.459 57.298 58.000 -0.405 0.000 1.059 35 F CB 1.003 39.596 39.000 -0.679 0.000 1.128 35 F HN 0.501 nan 8.300 nan 0.000 0.475 36 H N 1.862 120.879 119.070 -0.088 0.000 2.597 36 H HA 0.276 4.827 4.556 -0.008 0.000 0.303 36 H C -0.388 175.018 175.328 0.129 0.000 1.057 36 H CA -0.725 55.296 56.048 -0.046 0.000 1.261 36 H CB 0.998 30.532 29.762 -0.380 0.000 1.397 36 H HN 0.411 nan 8.280 nan 0.000 0.461 37 K N 3.280 123.864 120.400 0.307 0.000 2.265 37 K HA 0.597 4.912 4.320 -0.008 0.000 0.267 37 K C -0.432 176.320 176.600 0.253 0.000 0.994 37 K CA -0.674 55.756 56.287 0.239 0.000 0.860 37 K CB 0.859 33.450 32.500 0.152 0.000 1.099 37 K HN 0.786 nan 8.250 nan 0.000 0.448 38 G N 1.549 110.434 108.800 0.141 0.000 2.680 38 G HA2 0.522 4.477 3.960 -0.008 0.000 0.290 38 G HA3 0.522 4.477 3.960 -0.008 0.000 0.290 38 G C -1.560 173.274 174.900 -0.111 0.000 1.355 38 G CA -0.607 44.376 45.100 -0.195 0.000 0.903 38 G HN 0.403 nan 8.290 nan 0.000 0.474 39 V N 0.530 120.365 119.914 -0.131 0.000 2.417 39 V HA 0.522 4.637 4.120 -0.008 0.000 0.291 39 V C -1.350 174.750 176.094 0.010 0.000 1.024 39 V CA -0.631 61.642 62.300 -0.044 0.000 0.861 39 V CB 1.285 33.079 31.823 -0.049 0.000 0.985 39 V HN 0.684 nan 8.190 nan 0.000 0.436 40 Y N 3.908 124.169 120.300 -0.066 0.000 2.333 40 Y HA 0.492 5.037 4.550 -0.009 0.000 0.324 40 Y C 0.177 176.152 175.900 0.126 0.000 1.033 40 Y CA -0.902 57.213 58.100 0.024 0.000 1.224 40 Y CB 0.514 39.031 38.460 0.095 0.000 1.120 40 Y HN 0.909 nan 8.280 nan 0.000 0.457 41 H N 4.737 123.588 119.070 -0.366 0.000 2.592 41 H HA -0.236 4.316 4.556 -0.008 0.000 0.323 41 H C 0.631 175.885 175.328 -0.122 0.000 1.117 41 H CA 1.161 57.032 56.048 -0.297 0.000 1.120 41 H CB -0.963 28.532 29.762 -0.445 0.000 1.561 41 H HN 0.810 nan 8.280 nan 0.000 0.409 42 N N -1.060 117.630 118.700 -0.016 0.000 2.753 42 N HA -0.204 4.531 4.740 -0.008 0.000 0.251 42 N C -0.543 174.988 175.510 0.036 0.000 1.097 42 N CA 1.669 54.724 53.050 0.007 0.000 0.786 42 N CB -0.246 38.247 38.487 0.010 0.000 1.137 42 N HN 0.627 nan 8.380 nan 0.000 0.566 43 K N 0.936 121.375 120.400 0.066 0.000 2.270 43 K HA 0.300 4.615 4.320 -0.008 0.000 0.255 43 K C -0.090 176.548 176.600 0.064 0.000 0.936 43 K CA -0.489 55.846 56.287 0.080 0.000 0.809 43 K CB 2.203 34.782 32.500 0.132 0.000 1.131 43 K HN 0.088 nan 8.250 nan 0.000 0.427 44 E N 4.382 124.607 120.200 0.042 0.000 2.200 44 E HA 0.216 4.561 4.350 -0.008 0.000 0.283 44 E C -0.758 175.854 176.600 0.019 0.000 1.015 44 E CA -0.590 55.828 56.400 0.030 0.000 0.819 44 E CB 0.591 30.311 29.700 0.033 0.000 1.081 44 E HN 0.481 nan 8.360 nan 0.000 0.397 45 I N 2.102 122.671 120.570 -0.002 0.000 2.441 45 I HA 0.486 4.651 4.170 -0.008 0.000 0.295 45 I C -0.783 175.342 176.117 0.015 0.000 0.994 45 I CA -1.067 60.204 61.300 -0.048 0.000 1.144 45 I CB 1.463 39.321 38.000 -0.236 0.000 1.314 45 I HN 0.322 nan 8.210 nan 0.000 0.445 46 I N 6.672 127.228 120.570 -0.023 0.000 2.410 46 I HA 0.443 4.608 4.170 -0.008 0.000 0.286 46 I C -0.288 175.800 176.117 -0.047 0.000 1.009 46 I CA -0.661 60.611 61.300 -0.047 0.000 1.111 46 I CB 1.661 39.574 38.000 -0.146 0.000 1.262 46 I HN 0.404 nan 8.210 nan 0.000 0.443 47 V N 5.182 125.066 119.914 -0.050 0.000 2.555 47 V HA 0.935 5.050 4.120 -0.008 0.000 0.302 47 V C 0.125 176.186 176.094 -0.055 0.000 1.038 47 V CA -0.494 61.745 62.300 -0.102 0.000 0.887 47 V CB 1.818 33.478 31.823 -0.273 0.000 0.991 47 V HN 0.905 nan 8.190 nan 0.000 0.434 48 A N 3.749 126.512 122.820 -0.095 0.000 2.612 48 A HA 0.851 5.166 4.320 -0.008 0.000 0.293 48 A C -1.505 176.011 177.584 -0.112 0.000 1.075 48 A CA -0.669 51.249 52.037 -0.198 0.000 0.680 48 A CB 1.635 20.299 19.000 -0.559 0.000 1.279 48 A HN 1.195 nan 8.150 nan 0.000 0.411 49 Y N 0.176 120.361 120.300 -0.192 0.000 2.387 49 Y HA 0.595 5.141 4.550 -0.008 0.000 0.336 49 Y C 1.052 176.867 175.900 -0.142 0.000 1.067 49 Y CA -0.114 57.898 58.100 -0.147 0.000 1.114 49 Y CB 1.613 40.001 38.460 -0.121 0.000 1.208 49 Y HN 0.653 nan 8.280 nan 0.000 0.458 50 S N 1.283 117.014 115.700 0.053 0.000 2.446 50 S HA 0.181 4.646 4.470 -0.008 0.000 0.225 50 S C -0.145 174.382 174.600 -0.121 0.000 1.016 50 S CA 0.447 58.635 58.200 -0.019 0.000 0.943 50 S CB -0.500 62.789 63.200 0.147 0.000 0.786 50 S HN 0.796 nan 8.310 nan 0.000 0.508 51 K N -0.451 119.972 120.400 0.038 0.000 6.247 51 K HA -0.084 4.231 4.320 -0.008 0.000 0.784 51 K C -1.054 175.560 176.600 0.023 0.000 2.569 51 K CA 0.417 56.630 56.287 -0.125 0.000 1.719 51 K CB -0.996 31.014 32.500 -0.817 0.000 2.440 51 K HN 0.329 nan 8.250 nan 0.000 0.270 52 I N 1.415 122.067 120.570 0.136 0.000 2.575 52 I HA 0.374 4.539 4.170 -0.008 0.000 0.285 52 I C 1.109 177.412 176.117 0.311 0.000 1.085 52 I CA 1.376 62.814 61.300 0.229 0.000 1.403 52 I CB 0.767 38.868 38.000 0.169 0.000 1.409 52 I HN 0.849 nan 8.210 nan 0.000 0.557 53 G N 5.056 113.979 108.800 0.204 0.000 2.541 53 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.686 53 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.686 53 G C 0.193 175.148 174.900 0.091 0.000 1.286 53 G CA -0.071 45.103 45.100 0.125 0.000 0.894 53 G HN 0.804 nan 8.290 nan 0.000 0.575 54 K N -0.964 119.445 120.400 0.015 0.000 2.116 54 K HA 0.192 4.508 4.320 -0.008 0.000 0.203 54 K C 2.210 178.814 176.600 0.006 0.000 1.052 54 K CA 1.782 58.063 56.287 -0.010 0.000 0.952 54 K CB -0.214 32.243 32.500 -0.072 0.000 0.729 54 K HN 0.401 nan 8.250 nan 0.000 0.446 55 V N 2.043 121.939 119.914 -0.030 0.000 2.307 55 V HA -0.229 3.886 4.120 -0.008 0.000 0.245 55 V C 2.176 178.286 176.094 0.026 0.000 1.045 55 V CA 2.036 64.312 62.300 -0.040 0.000 1.024 55 V CB -0.786 30.967 31.823 -0.116 0.000 0.651 55 V HN 0.418 nan 8.190 nan 0.000 0.449 56 H N 0.615 119.713 119.070 0.047 0.000 2.289 56 H HA -0.172 4.379 4.556 -0.008 0.000 0.296 56 H C 2.546 177.924 175.328 0.084 0.000 1.091 56 H CA 1.920 58.005 56.048 0.062 0.000 1.274 56 H CB -0.063 29.741 29.762 0.069 0.000 1.364 56 H HN 0.585 nan 8.280 nan 0.000 0.490 57 S N -0.475 115.364 115.700 0.233 0.000 2.402 57 S HA -0.138 4.327 4.470 -0.008 0.000 0.229 57 S C 2.087 176.791 174.600 0.173 0.000 1.021 57 S CA 1.409 59.728 58.200 0.198 0.000 0.974 57 S CB -0.414 62.886 63.200 0.168 0.000 0.800 57 S HN 0.295 nan 8.310 nan 0.000 0.484 58 T N 2.930 117.568 114.554 0.140 0.000 2.708 58 T HA 0.056 4.401 4.350 -0.008 0.000 0.266 58 T C 1.685 176.486 174.700 0.168 0.000 1.037 58 T CA 1.335 63.524 62.100 0.147 0.000 1.146 58 T CB -0.591 68.341 68.868 0.106 0.000 0.865 58 T HN 0.374 nan 8.240 nan 0.000 0.435 59 L N 0.662 121.977 121.223 0.154 0.000 1.989 59 L HA -0.179 4.156 4.340 -0.008 0.000 0.211 59 L C 2.567 179.556 176.870 0.197 0.000 1.071 59 L CA 1.653 56.590 54.840 0.161 0.000 0.749 59 L CB -0.750 41.398 42.059 0.147 0.000 0.890 59 L HN 0.269 nan 8.230 nan 0.000 0.431 60 T N -1.088 113.591 114.554 0.209 0.000 2.788 60 T HA -0.166 4.179 4.350 -0.008 0.000 0.268 60 T C 1.715 176.582 174.700 0.279 0.000 1.044 60 T CA 1.819 64.074 62.100 0.258 0.000 1.139 60 T CB -0.422 68.543 68.868 0.161 0.000 0.867 60 T HN 0.457 nan 8.240 nan 0.000 0.454 61 T N 1.949 116.640 114.554 0.230 0.000 2.746 61 T HA -0.108 4.237 4.350 -0.008 0.000 0.267 61 T C 2.306 177.113 174.700 0.179 0.000 1.039 61 T CA 1.602 63.829 62.100 0.212 0.000 1.142 61 T CB -0.722 68.273 68.868 0.212 0.000 0.866 61 T HN 0.406 nan 8.240 nan 0.000 0.444 62 T N 1.952 116.623 114.554 0.194 0.000 2.720 62 T HA -0.100 4.245 4.350 -0.008 0.000 0.268 62 T C 2.421 177.146 174.700 0.040 0.000 1.037 62 T CA 1.405 63.596 62.100 0.151 0.000 1.144 62 T CB -0.427 68.575 68.868 0.222 0.000 0.864 62 T HN 0.302 nan 8.240 nan 0.000 0.444 63 S N 1.109 116.877 115.700 0.114 0.000 2.368 63 S HA -0.009 4.456 4.470 -0.008 0.000 0.225 63 S C 2.130 176.751 174.600 0.036 0.000 1.030 63 S CA 1.071 59.314 58.200 0.072 0.000 0.999 63 S CB -0.375 62.955 63.200 0.217 0.000 0.844 63 S HN 0.413 nan 8.310 nan 0.000 0.459 64 M N 0.452 120.112 119.600 0.100 0.000 2.108 64 M HA -0.117 4.359 4.480 -0.008 0.000 0.261 64 M C 1.969 178.292 176.300 0.038 0.000 1.066 64 M CA 1.566 56.915 55.300 0.081 0.000 1.107 64 M CB -0.612 32.058 32.600 0.118 0.000 1.356 64 M HN 0.302 nan 8.290 nan 0.000 0.406 65 I N -0.232 120.304 120.570 -0.057 0.000 2.193 65 I HA -0.260 3.905 4.170 -0.008 0.000 0.240 65 I C 2.216 178.173 176.117 -0.266 0.000 1.084 65 I CA 1.086 62.272 61.300 -0.189 0.000 1.365 65 I CB -0.224 37.565 38.000 -0.352 0.000 1.064 65 I HN 0.249 nan 8.210 nan 0.000 0.410 66 L N 0.179 121.213 121.223 -0.314 0.000 2.095 66 L HA -0.039 4.296 4.340 -0.008 0.000 0.204 66 L C 2.649 179.376 176.870 -0.238 0.000 1.080 66 L CA 1.144 55.811 54.840 -0.289 0.000 0.759 66 L CB -0.541 41.363 42.059 -0.257 0.000 0.914 66 L HN 0.201 nan 8.230 nan 0.000 0.439 67 A N -0.994 121.667 122.820 -0.265 0.000 1.984 67 A HA 0.019 4.334 4.320 -0.008 0.000 0.214 67 A C 1.654 178.828 177.584 -0.683 0.000 1.173 67 A CA 0.803 52.550 52.037 -0.483 0.000 0.673 67 A CB -0.211 18.418 19.000 -0.617 0.000 0.830 67 A HN 0.350 nan 8.150 nan 0.000 0.453 68 F N -1.140 118.661 119.950 -0.248 0.000 2.706 68 F HA 0.367 4.889 4.527 -0.008 0.000 0.308 68 F C 1.695 177.413 175.800 -0.136 0.000 1.095 68 F CA 0.404 58.284 58.000 -0.201 0.000 1.244 68 F CB 0.411 39.264 39.000 -0.244 0.000 1.063 68 F HN 0.291 nan 8.300 nan 0.000 0.582 69 G N 1.874 110.664 108.800 -0.016 0.000 2.221 69 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.265 69 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.265 69 G C 0.213 175.113 174.900 -0.001 0.000 1.041 69 G CA 0.137 45.215 45.100 -0.036 0.000 0.807 69 G HN 0.472 nan 8.290 nan 0.000 0.502 70 V N -2.810 117.116 119.914 0.019 0.000 2.872 70 V HA 0.461 4.576 4.120 -0.008 0.000 0.307 70 V C 1.069 177.173 176.094 0.016 0.000 1.072 70 V CA 0.968 63.283 62.300 0.026 0.000 1.148 70 V CB 1.164 33.008 31.823 0.036 0.000 0.954 70 V HN 0.397 nan 8.190 nan 0.000 0.490 71 Q N 2.114 121.930 119.800 0.026 0.000 2.319 71 Q HA 0.371 4.707 4.340 -0.008 0.000 0.209 71 Q C -0.053 175.972 176.000 0.042 0.000 0.884 71 Q CA 0.425 56.245 55.803 0.029 0.000 0.938 71 Q CB 0.553 29.306 28.738 0.026 0.000 1.098 71 Q HN 0.839 nan 8.270 nan 0.000 0.517 72 K N -0.181 120.249 120.400 0.049 0.000 2.551 72 K HA 0.568 4.883 4.320 -0.008 0.000 0.269 72 K C -1.581 175.062 176.600 0.072 0.000 0.949 72 K CA -0.720 55.604 56.287 0.062 0.000 0.849 72 K CB 2.941 35.479 32.500 0.063 0.000 1.411 72 K HN -0.269 nan 8.250 nan 0.000 0.432 73 V N 2.895 122.863 119.914 0.091 0.000 2.483 73 V HA 0.378 4.493 4.120 -0.008 0.000 0.297 73 V C -1.030 175.143 176.094 0.133 0.000 1.027 73 V CA -0.912 61.455 62.300 0.112 0.000 0.855 73 V CB 1.591 33.496 31.823 0.136 0.000 0.995 73 V HN 0.500 nan 8.190 nan 0.000 0.424 74 L N 5.042 126.342 121.223 0.128 0.000 2.305 74 L HA 0.538 4.873 4.340 -0.008 0.000 0.284 74 L C -0.679 176.291 176.870 0.167 0.000 1.013 74 L CA -0.063 54.866 54.840 0.148 0.000 0.819 74 L CB 1.355 43.486 42.059 0.121 0.000 1.227 74 L HN 0.639 nan 8.230 nan 0.000 0.417 75 F N 2.745 122.745 119.950 0.084 0.000 2.427 75 F HA 0.490 5.012 4.527 -0.008 0.000 0.346 75 F C 0.221 176.068 175.800 0.079 0.000 1.120 75 F CA -0.090 57.958 58.000 0.080 0.000 1.033 75 F CB 1.713 40.761 39.000 0.081 0.000 1.126 75 F HN 0.465 nan 8.300 nan 0.000 0.462 76 S N 4.141 119.607 115.700 -0.390 0.000 2.521 76 S HA 0.935 5.401 4.470 -0.008 0.000 0.295 76 S C -0.401 174.077 174.600 -0.203 0.000 1.098 76 S CA 0.233 58.362 58.200 -0.119 0.000 0.999 76 S CB 1.251 64.392 63.200 -0.098 0.000 1.034 76 S HN 1.288 nan 8.310 nan 0.000 0.483 77 G N 1.586 110.440 108.800 0.090 0.000 2.335 77 G HA2 0.472 4.427 3.960 -0.008 0.000 0.291 77 G HA3 0.472 4.427 3.960 -0.008 0.000 0.291 77 G C -0.986 174.017 174.900 0.173 0.000 1.261 77 G CA 0.098 45.281 45.100 0.137 0.000 0.871 77 G HN 1.653 nan 8.290 nan 0.000 0.491 78 V N -2.447 117.589 119.914 0.203 0.000 3.019 78 V HA 1.045 5.160 4.120 -0.008 0.000 0.317 78 V C 0.205 176.435 176.094 0.227 0.000 1.094 78 V CA 0.049 62.455 62.300 0.177 0.000 1.000 78 V CB 1.174 33.071 31.823 0.123 0.000 1.060 78 V HN 2.590 nan 8.190 nan 0.000 0.443 79 A N 1.108 124.036 122.820 0.180 0.000 2.602 79 A HA 0.933 5.248 4.320 -0.008 0.000 0.290 79 A C -0.156 177.494 177.584 0.110 0.000 1.114 79 A CA -0.348 51.774 52.037 0.142 0.000 0.683 79 A CB 1.198 20.249 19.000 0.084 0.000 1.281 79 A HN 2.040 nan 8.150 nan 0.000 0.416 80 G N 0.141 108.961 108.800 0.033 0.000 2.332 80 G HA2 0.512 4.467 3.960 -0.008 0.000 0.310 80 G HA3 0.512 4.467 3.960 -0.008 0.000 0.310 80 G C 0.060 174.956 174.900 -0.007 0.000 1.123 80 G CA 0.414 45.516 45.100 0.005 0.000 0.873 80 G HN 1.136 nan 8.290 nan 0.000 0.460 81 S N 1.223 116.925 115.700 0.003 0.000 2.565 81 S HA 0.291 4.756 4.470 -0.008 0.000 0.274 81 S C 1.030 175.623 174.600 -0.012 0.000 1.309 81 S CA -0.690 57.505 58.200 -0.007 0.000 1.043 81 S CB 0.601 63.795 63.200 -0.011 0.000 0.939 81 S HN 0.431 nan 8.310 nan 0.000 0.504 82 L N 4.440 125.655 121.223 -0.014 0.000 2.766 82 L HA 0.331 4.666 4.340 -0.008 0.000 0.242 82 L C -0.355 176.509 176.870 -0.010 0.000 1.136 82 L CA -0.306 54.526 54.840 -0.014 0.000 0.933 82 L CB 0.692 42.741 42.059 -0.016 0.000 1.241 82 L HN 0.586 nan 8.230 nan 0.000 0.522 83 V N -4.983 114.925 119.914 -0.011 0.000 2.925 83 V HA 0.388 4.503 4.120 -0.008 0.000 0.311 83 V C 0.652 176.739 176.094 -0.013 0.000 1.104 83 V CA -0.999 61.294 62.300 -0.011 0.000 0.954 83 V CB 2.086 33.902 31.823 -0.012 0.000 1.022 83 V HN 0.055 nan 8.190 nan 0.000 0.427 84 K N 1.067 121.460 120.400 -0.011 0.000 2.209 84 K HA -0.103 4.212 4.320 -0.008 0.000 0.204 84 K C 1.288 177.878 176.600 -0.016 0.000 1.048 84 K CA 1.795 58.075 56.287 -0.012 0.000 0.940 84 K CB -0.061 32.433 32.500 -0.009 0.000 0.729 84 K HN 0.992 nan 8.250 nan 0.000 0.451 85 D N 0.382 120.772 120.400 -0.016 0.000 2.349 85 D HA -0.083 4.552 4.640 -0.008 0.000 0.224 85 D C 0.375 176.660 176.300 -0.024 0.000 1.029 85 D CA 0.267 54.256 54.000 -0.019 0.000 0.879 85 D CB 0.040 40.830 40.800 -0.017 0.000 0.906 85 D HN 0.107 nan 8.370 nan 0.000 0.528 86 L N 1.448 122.655 121.223 -0.026 0.000 2.283 86 L HA 0.249 4.584 4.340 -0.008 0.000 0.281 86 L C 0.216 177.062 176.870 -0.039 0.000 1.033 86 L CA -0.577 54.244 54.840 -0.032 0.000 0.848 86 L CB 1.057 43.100 42.059 -0.027 0.000 1.226 86 L HN -0.266 nan 8.230 nan 0.000 0.429 87 K N 2.951 123.321 120.400 -0.051 0.000 2.132 87 K HA 0.461 4.776 4.320 -0.008 0.000 0.241 87 K C 0.002 176.540 176.600 -0.104 0.000 1.000 87 K CA -1.036 55.208 56.287 -0.071 0.000 0.911 87 K CB 1.684 34.142 32.500 -0.069 0.000 1.093 87 K HN 0.272 nan 8.250 nan 0.000 0.460 88 I N 2.716 123.185 120.570 -0.168 0.000 2.906 88 I HA -0.216 3.949 4.170 -0.008 0.000 0.302 88 I C 1.574 177.558 176.117 -0.222 0.000 1.220 88 I CA 1.089 62.224 61.300 -0.274 0.000 1.441 88 I CB -0.950 36.692 38.000 -0.596 0.000 1.336 88 I HN 0.836 nan 8.210 nan 0.000 0.565 89 N N 2.079 120.682 118.700 -0.161 0.000 2.962 89 N HA -0.163 4.572 4.740 -0.008 0.000 0.206 89 N C -0.014 175.462 175.510 -0.056 0.000 0.907 89 N CA 0.731 53.731 53.050 -0.084 0.000 1.029 89 N CB -0.378 38.065 38.487 -0.072 0.000 1.009 89 N HN 0.662 nan 8.380 nan 0.000 0.587 90 D N 1.417 121.777 120.400 -0.066 0.000 2.399 90 D HA 0.279 4.914 4.640 -0.008 0.000 0.241 90 D C 0.433 176.692 176.300 -0.068 0.000 1.133 90 D CA 0.299 54.262 54.000 -0.061 0.000 0.890 90 D CB 0.762 41.528 40.800 -0.057 0.000 1.201 90 D HN 0.217 nan 8.370 nan 0.000 0.432 91 L N 1.686 122.849 121.223 -0.100 0.000 2.322 91 L HA 0.493 4.828 4.340 -0.008 0.000 0.279 91 L C -0.427 176.360 176.870 -0.138 0.000 1.036 91 L CA -0.910 53.841 54.840 -0.148 0.000 0.807 91 L CB 1.199 43.086 42.059 -0.286 0.000 1.226 91 L HN 0.161 nan 8.230 nan 0.000 0.433 92 L N 3.380 124.534 121.223 -0.114 0.000 2.431 92 L HA 0.632 4.967 4.340 -0.008 0.000 0.266 92 L C -1.305 175.523 176.870 -0.071 0.000 0.978 92 L CA -0.413 54.379 54.840 -0.081 0.000 0.822 92 L CB 2.135 44.171 42.059 -0.038 0.000 1.310 92 L HN 0.287 nan 8.230 nan 0.000 0.409 93 V N 4.967 124.844 119.914 -0.061 0.000 2.398 93 V HA 0.855 4.970 4.120 -0.008 0.000 0.286 93 V C 0.149 176.245 176.094 0.004 0.000 1.026 93 V CA -0.048 62.241 62.300 -0.018 0.000 0.868 93 V CB 1.500 33.317 31.823 -0.010 0.000 0.982 93 V HN 1.085 nan 8.190 nan 0.000 0.443 94 A N 4.166 127.000 122.820 0.023 0.000 2.347 94 A HA 0.501 4.816 4.320 -0.008 0.000 0.287 94 A C 1.135 178.737 177.584 0.029 0.000 1.199 94 A CA 0.294 52.345 52.037 0.024 0.000 0.851 94 A CB 0.492 19.507 19.000 0.024 0.000 1.118 94 A HN 1.211 nan 8.150 nan 0.000 0.525 95 T N 0.341 114.908 114.554 0.021 0.000 3.035 95 T HA 0.170 4.515 4.350 -0.008 0.000 0.259 95 T C 0.621 175.338 174.700 0.028 0.000 1.078 95 T CA 0.774 62.886 62.100 0.020 0.000 1.132 95 T CB -0.059 68.811 68.868 0.002 0.000 0.900 95 T HN 0.679 nan 8.240 nan 0.000 0.480 96 Q N -0.063 119.761 119.800 0.040 0.000 2.416 96 Q HA 0.726 5.061 4.340 -0.008 0.000 0.281 96 Q C -1.983 174.100 176.000 0.138 0.000 1.067 96 Q CA -0.932 54.927 55.803 0.093 0.000 0.809 96 Q CB 2.617 31.388 28.738 0.056 0.000 1.418 96 Q HN 0.175 nan 8.270 nan 0.000 0.411 97 L N 0.482 121.805 121.223 0.166 0.000 2.393 97 L HA 0.808 5.143 4.340 -0.008 0.000 0.260 97 L C -1.179 175.710 176.870 0.032 0.000 1.002 97 L CA -0.831 54.064 54.840 0.091 0.000 0.818 97 L CB 2.183 44.255 42.059 0.021 0.000 1.369 97 L HN 0.413 nan 8.230 nan 0.000 0.412 98 V N 0.855 120.691 119.914 -0.130 0.000 3.007 98 V HA 0.474 4.589 4.120 -0.008 0.000 0.311 98 V C -1.142 174.724 176.094 -0.379 0.000 1.120 98 V CA -0.408 61.655 62.300 -0.395 0.000 0.980 98 V CB 2.453 33.776 31.823 -0.835 0.000 1.033 98 V HN 0.817 nan 8.190 nan 0.000 0.429 99 Q N 3.529 123.089 119.800 -0.400 0.000 2.441 99 Q HA 0.216 4.551 4.340 -0.008 0.000 0.234 99 Q C 0.487 176.250 176.000 -0.395 0.000 1.078 99 Q CA -0.122 55.465 55.803 -0.360 0.000 0.907 99 Q CB 0.468 29.021 28.738 -0.309 0.000 1.269 99 Q HN 0.989 nan 8.270 nan 0.000 0.502 100 H N 0.714 119.596 119.070 -0.313 0.000 2.546 100 H HA -0.070 4.481 4.556 -0.008 0.000 0.277 100 H C 0.603 176.015 175.328 0.141 0.000 1.004 100 H CA 1.249 57.176 56.048 -0.202 0.000 1.231 100 H CB 0.242 29.986 29.762 -0.030 0.000 1.382 100 H HN 0.514 nan 8.280 nan 0.000 0.580 101 D N 0.408 120.689 120.400 -0.198 0.000 2.369 101 D HA 0.037 4.672 4.640 -0.008 0.000 0.211 101 D C 0.044 176.331 176.300 -0.021 0.000 1.077 101 D CA -0.300 53.669 54.000 -0.050 0.000 0.842 101 D CB -0.438 40.254 40.800 -0.180 0.000 0.947 101 D HN 0.241 nan 8.370 nan 0.000 0.509 102 V N 1.404 121.298 119.914 -0.033 0.000 2.508 102 V HA 0.224 4.339 4.120 -0.008 0.000 0.281 102 V C -0.216 175.926 176.094 0.079 0.000 1.041 102 V CA 0.044 62.331 62.300 -0.021 0.000 1.016 102 V CB 1.113 32.883 31.823 -0.090 0.000 0.984 102 V HN 0.122 nan 8.190 nan 0.000 0.478 103 D N 5.074 125.521 120.400 0.078 0.000 2.330 103 D HA 0.279 4.914 4.640 -0.008 0.000 0.249 103 D C -0.230 176.164 176.300 0.156 0.000 1.306 103 D CA -0.324 53.752 54.000 0.126 0.000 0.956 103 D CB 1.091 41.947 40.800 0.093 0.000 1.261 103 D HN 0.411 nan 8.370 nan 0.000 0.544 104 L N 2.643 124.000 121.223 0.223 0.000 3.062 104 L HA 0.123 4.458 4.340 -0.008 0.000 0.255 104 L C 1.944 179.043 176.870 0.382 0.000 1.274 104 L CA -0.127 54.927 54.840 0.358 0.000 1.047 104 L CB 0.226 42.513 42.059 0.381 0.000 1.402 104 L HN 0.269 nan 8.230 nan 0.000 0.550 105 S N -0.253 115.587 115.700 0.233 0.000 2.419 105 S HA -0.192 4.273 4.470 -0.008 0.000 0.233 105 S C 2.119 176.768 174.600 0.081 0.000 1.016 105 S CA 0.899 59.192 58.200 0.154 0.000 0.974 105 S CB -0.077 63.183 63.200 0.101 0.000 0.786 105 S HN 0.439 nan 8.310 nan 0.000 0.492 106 A N 0.739 123.589 122.820 0.049 0.000 2.076 106 A HA 0.139 4.454 4.320 -0.008 0.000 0.220 106 A C 1.471 178.877 177.584 -0.297 0.000 1.160 106 A CA 0.977 52.923 52.037 -0.152 0.000 0.653 106 A CB -0.851 17.994 19.000 -0.257 0.000 0.801 106 A HN 0.621 nan 8.150 nan 0.000 0.455 107 F N -1.008 118.941 119.950 -0.001 0.000 2.660 107 F HA 0.212 4.735 4.527 -0.008 0.000 0.302 107 F C 0.727 176.387 175.800 -0.233 0.000 1.103 107 F CA 0.189 58.138 58.000 -0.086 0.000 1.340 107 F CB 0.132 39.116 39.000 -0.027 0.000 1.048 107 F HN 0.255 nan 8.300 nan 0.000 0.551 108 D N 0.240 120.634 120.400 -0.011 0.000 2.870 108 D HA -0.233 4.402 4.640 -0.008 0.000 0.228 108 D C -0.249 176.006 176.300 -0.074 0.000 1.147 108 D CA 0.479 54.450 54.000 -0.048 0.000 0.757 108 D CB -1.352 39.404 40.800 -0.074 0.000 1.091 108 D HN 0.255 nan 8.370 nan 0.000 0.429 109 H N -0.461 118.697 119.070 0.147 0.000 2.482 109 H HA 0.440 4.992 4.556 -0.008 0.000 0.344 109 H C -1.734 173.658 175.328 0.105 0.000 1.151 109 H CA -1.279 54.844 56.048 0.126 0.000 1.300 109 H CB 0.604 30.535 29.762 0.282 0.000 1.494 109 H HN 0.131 nan 8.280 nan 0.000 0.542 110 P HA 0.040 nan 4.420 nan 0.000 0.269 110 P C 0.205 177.648 177.300 0.239 0.000 1.215 110 P CA -0.304 62.887 63.100 0.152 0.000 0.780 110 P CB 0.784 32.532 31.700 0.081 0.000 0.898 111 L N 0.969 122.323 121.223 0.217 0.000 2.485 111 L HA 0.203 4.538 4.340 -0.008 0.000 0.275 111 L C 1.855 178.963 176.870 0.396 0.000 1.207 111 L CA 1.081 56.103 54.840 0.304 0.000 0.855 111 L CB -0.783 41.480 42.059 0.340 0.000 1.114 111 L HN 0.857 nan 8.230 nan 0.000 0.485 112 G N 2.475 111.466 108.800 0.318 0.000 2.225 112 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.254 112 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.254 112 G C -0.127 174.798 174.900 0.042 0.000 0.988 112 G CA -0.105 45.067 45.100 0.120 0.000 0.625 112 G HN 0.475 nan 8.290 nan 0.000 0.527 113 F N 2.049 121.986 119.950 -0.022 0.000 2.404 113 F HA 0.763 5.285 4.527 -0.008 0.000 0.339 113 F C 0.168 175.865 175.800 -0.171 0.000 1.105 113 F CA -1.252 56.694 58.000 -0.090 0.000 1.087 113 F CB 0.662 39.633 39.000 -0.050 0.000 1.143 113 F HN 0.059 nan 8.300 nan 0.000 0.491 114 I N 7.055 126.973 120.570 -1.087 0.000 2.545 114 I HA 0.332 4.497 4.170 -0.008 0.000 0.292 114 I C -2.355 172.938 176.117 -1.373 0.000 1.040 114 I CA -2.437 58.284 61.300 -0.966 0.000 1.068 114 I CB 2.068 39.724 38.000 -0.573 0.000 1.251 114 I HN 0.426 nan 8.210 nan 0.000 0.424 115 P HA -0.020 nan 4.420 nan 0.000 0.264 115 P C -0.168 176.935 177.300 -0.328 0.000 1.179 115 P CA 0.567 63.395 63.100 -0.452 0.000 0.763 115 P CB 0.267 31.847 31.700 -0.200 0.000 0.806 116 E N -1.996 118.114 120.200 -0.150 0.000 3.801 116 E HA -0.198 4.147 4.350 -0.008 0.000 0.319 116 E C 0.320 176.876 176.600 -0.074 0.000 0.784 116 E CA 0.840 57.196 56.400 -0.073 0.000 1.183 116 E CB -1.561 28.102 29.700 -0.061 0.000 1.601 116 E HN 0.470 nan 8.360 nan 0.000 0.441 117 S N -1.334 114.248 115.700 -0.198 0.000 3.081 117 S HA 0.897 5.362 4.470 -0.008 0.000 0.316 117 S C -1.452 173.122 174.600 -0.043 0.000 1.089 117 S CA 0.052 58.188 58.200 -0.107 0.000 0.897 117 S CB 2.038 65.129 63.200 -0.183 0.000 1.358 117 S HN 0.471 nan 8.310 nan 0.000 0.678 118 A N 0.092 122.916 122.820 0.007 0.000 2.594 118 A HA 0.686 5.001 4.320 -0.008 0.000 0.291 118 A C 0.459 178.105 177.584 0.104 0.000 1.105 118 A CA -0.644 51.504 52.037 0.184 0.000 0.694 118 A CB 0.199 19.314 19.000 0.190 0.000 1.291 118 A HN 0.694 nan 8.150 nan 0.000 0.410 119 I N -0.495 120.179 120.570 0.174 0.000 2.179 119 I HA -0.098 4.067 4.170 -0.008 0.000 0.242 119 I C -0.051 175.866 176.117 -0.333 0.000 1.088 119 I CA 1.445 62.689 61.300 -0.093 0.000 1.357 119 I CB -0.163 37.764 38.000 -0.121 0.000 1.051 119 I HN 0.500 nan 8.210 nan 0.000 0.409 120 F N 0.523 120.522 119.950 0.082 0.000 2.436 120 F HA 0.464 4.986 4.527 -0.008 0.000 0.340 120 F C -0.221 175.609 175.800 0.050 0.000 1.113 120 F CA -0.821 57.206 58.000 0.045 0.000 1.022 120 F CB 1.132 40.165 39.000 0.054 0.000 1.128 120 F HN -0.268 nan 8.300 nan 0.000 0.466 121 I N 2.211 122.906 120.570 0.207 0.000 2.412 121 I HA 0.292 4.457 4.170 -0.008 0.000 0.296 121 I C -0.116 176.080 176.117 0.133 0.000 0.987 121 I CA -0.559 60.834 61.300 0.155 0.000 1.180 121 I CB 1.314 39.400 38.000 0.143 0.000 1.340 121 I HN 0.553 nan 8.210 nan 0.000 0.455 122 E N 3.072 123.331 120.200 0.098 0.000 2.250 122 E HA 0.568 4.913 4.350 -0.008 0.000 0.269 122 E C -0.298 176.336 176.600 0.057 0.000 1.018 122 E CA -0.593 55.850 56.400 0.071 0.000 0.873 122 E CB 1.361 31.093 29.700 0.054 0.000 1.134 122 E HN 0.727 nan 8.360 nan 0.000 0.403 123 T N -1.809 112.776 114.554 0.051 0.000 2.844 123 T HA 0.275 4.620 4.350 -0.008 0.000 0.274 123 T C 0.320 175.048 174.700 0.046 0.000 0.991 123 T CA -0.950 61.181 62.100 0.052 0.000 0.983 123 T CB 1.282 70.184 68.868 0.057 0.000 1.310 123 T HN 0.270 nan 8.240 nan 0.000 0.596 124 S N -0.245 115.486 115.700 0.052 0.000 2.465 124 S HA 0.334 4.799 4.470 -0.008 0.000 0.280 124 S C 1.681 176.307 174.600 0.044 0.000 1.232 124 S CA -0.203 58.026 58.200 0.048 0.000 1.066 124 S CB -0.441 62.793 63.200 0.056 0.000 0.929 124 S HN 0.922 nan 8.310 nan 0.000 0.494 125 G N 3.895 112.716 108.800 0.035 0.000 2.440 125 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.218 125 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.218 125 G C 1.754 176.674 174.900 0.034 0.000 1.154 125 G CA 1.123 46.242 45.100 0.031 0.000 0.767 125 G HN 0.939 nan 8.290 nan 0.000 0.552 126 S N 0.508 116.229 115.700 0.035 0.000 2.355 126 S HA 0.039 4.504 4.470 -0.008 0.000 0.222 126 S C 2.377 177.004 174.600 0.045 0.000 1.031 126 S CA 1.115 59.337 58.200 0.036 0.000 0.993 126 S CB -0.440 62.780 63.200 0.033 0.000 0.859 126 S HN 0.275 nan 8.310 nan 0.000 0.453 127 L N 1.653 122.909 121.223 0.054 0.000 2.093 127 L HA -0.050 4.285 4.340 -0.008 0.000 0.208 127 L C 2.527 179.445 176.870 0.080 0.000 1.085 127 L CA 1.105 55.986 54.840 0.069 0.000 0.755 127 L CB -0.780 41.326 42.059 0.078 0.000 0.904 127 L HN 0.302 nan 8.230 nan 0.000 0.435 128 N N 0.490 119.232 118.700 0.070 0.000 2.166 128 N HA -0.150 4.585 4.740 -0.008 0.000 0.186 128 N C 1.881 177.431 175.510 0.065 0.000 1.019 128 N CA 1.527 54.619 53.050 0.069 0.000 0.856 128 N CB -0.330 38.187 38.487 0.050 0.000 0.993 128 N HN 0.305 nan 8.380 nan 0.000 0.426 129 A N 0.943 123.794 122.820 0.051 0.000 1.933 129 A HA -0.074 4.241 4.320 -0.008 0.000 0.218 129 A C 2.207 179.822 177.584 0.052 0.000 1.175 129 A CA 0.918 52.981 52.037 0.043 0.000 0.628 129 A CB -0.649 18.370 19.000 0.031 0.000 0.814 129 A HN 0.245 nan 8.150 nan 0.000 0.444 130 L N -0.103 121.153 121.223 0.056 0.000 2.017 130 L HA -0.052 4.283 4.340 -0.008 0.000 0.208 130 L C 2.627 179.548 176.870 0.086 0.000 1.073 130 L CA 2.287 57.159 54.840 0.052 0.000 0.745 130 L CB -0.944 41.141 42.059 0.043 0.000 0.894 130 L HN 0.328 nan 8.230 nan 0.000 0.432 131 A N -0.635 122.273 122.820 0.147 0.000 1.908 131 A HA -0.228 4.087 4.320 -0.008 0.000 0.218 131 A C 2.361 180.109 177.584 0.274 0.000 1.181 131 A CA 1.905 54.125 52.037 0.306 0.000 0.627 131 A CB -0.617 18.572 19.000 0.315 0.000 0.818 131 A HN 0.405 nan 8.150 nan 0.000 0.445 132 K N -0.190 120.293 120.400 0.139 0.000 2.057 132 K HA -0.134 4.181 4.320 -0.008 0.000 0.207 132 K C 2.076 178.723 176.600 0.078 0.000 1.049 132 K CA 1.785 58.126 56.287 0.090 0.000 0.931 132 K CB -0.307 32.221 32.500 0.047 0.000 0.714 132 K HN 0.605 nan 8.250 nan 0.000 0.440 133 K N 0.827 121.264 120.400 0.061 0.000 2.026 133 K HA -0.068 4.247 4.320 -0.008 0.000 0.208 133 K C 2.183 178.799 176.600 0.027 0.000 1.048 133 K CA 1.195 57.500 56.287 0.029 0.000 0.929 133 K CB -0.152 32.358 32.500 0.017 0.000 0.713 133 K HN 0.001 nan 8.250 nan 0.000 0.439 134 I N 0.978 121.574 120.570 0.042 0.000 2.163 134 I HA -0.299 3.866 4.170 -0.008 0.000 0.243 134 I C 2.483 178.653 176.117 0.088 0.000 1.085 134 I CA 1.312 62.615 61.300 0.004 0.000 1.347 134 I CB -0.429 37.489 38.000 -0.137 0.000 1.044 134 I HN 0.324 nan 8.210 nan 0.000 0.408 135 A N 0.782 123.745 122.820 0.238 0.000 1.883 135 A HA -0.292 4.023 4.320 -0.008 0.000 0.217 135 A C 2.058 179.678 177.584 0.060 0.000 1.186 135 A CA 2.476 54.652 52.037 0.232 0.000 0.624 135 A CB -0.942 18.164 19.000 0.176 0.000 0.822 135 A HN 0.494 nan 8.150 nan 0.000 0.444 136 N N -0.143 118.563 118.700 0.010 0.000 2.084 136 N HA -0.173 4.562 4.740 -0.008 0.000 0.190 136 N C 1.636 177.031 175.510 -0.191 0.000 1.030 136 N CA 2.007 55.013 53.050 -0.073 0.000 0.849 136 N CB -0.299 38.159 38.487 -0.049 0.000 1.012 136 N HN 0.633 nan 8.380 nan 0.000 0.423 137 E N -0.875 119.248 120.200 -0.129 0.000 2.153 137 E HA -0.115 4.230 4.350 -0.008 0.000 0.194 137 E C 1.045 177.542 176.600 -0.171 0.000 0.988 137 E CA 0.757 57.064 56.400 -0.155 0.000 0.811 137 E CB 0.050 29.709 29.700 -0.068 0.000 0.746 137 E HN 0.434 nan 8.360 nan 0.000 0.466 138 Q N -0.189 119.563 119.800 -0.080 0.000 2.280 138 Q HA 0.038 4.373 4.340 -0.008 0.000 0.201 138 Q C -0.531 175.547 176.000 0.130 0.000 0.890 138 Q CA 0.044 55.872 55.803 0.042 0.000 0.947 138 Q CB 0.316 29.092 28.738 0.064 0.000 1.081 138 Q HN 0.412 nan 8.270 nan 0.000 0.502 139 H N -0.578 118.520 119.070 0.046 0.000 2.770 139 H HA -0.184 4.367 4.556 -0.008 0.000 0.309 139 H C -0.322 175.032 175.328 0.044 0.000 1.206 139 H CA 0.575 56.646 56.048 0.038 0.000 1.147 139 H CB -2.089 27.689 29.762 0.027 0.000 1.422 139 H HN 0.264 nan 8.280 nan 0.000 0.420 140 I N 0.436 121.076 120.570 0.116 0.000 2.377 140 I HA 0.435 4.600 4.170 -0.008 0.000 0.293 140 I C 0.936 177.079 176.117 0.044 0.000 0.987 140 I CA -0.535 60.823 61.300 0.097 0.000 1.185 140 I CB 1.686 39.779 38.000 0.154 0.000 1.341 140 I HN 0.280 nan 8.210 nan 0.000 0.455 141 A N 6.977 129.806 122.820 0.016 0.000 2.450 141 A HA 0.501 4.816 4.320 -0.008 0.000 0.255 141 A C -0.735 176.811 177.584 -0.064 0.000 1.096 141 A CA 0.025 52.054 52.037 -0.014 0.000 0.778 141 A CB 0.264 19.255 19.000 -0.014 0.000 1.031 141 A HN 0.584 nan 8.150 nan 0.000 0.494 142 L N 2.506 123.686 121.223 -0.071 0.000 2.491 142 L HA 0.459 4.794 4.340 -0.008 0.000 0.267 142 L C -0.280 176.541 176.870 -0.082 0.000 0.971 142 L CA -0.288 54.476 54.840 -0.127 0.000 0.857 142 L CB 1.472 43.429 42.059 -0.170 0.000 1.226 142 L HN 0.755 nan 8.230 nan 0.000 0.408 143 K N 3.302 123.655 120.400 -0.078 0.000 2.154 143 K HA 0.475 4.790 4.320 -0.008 0.000 0.264 143 K C -0.823 175.748 176.600 -0.047 0.000 1.008 143 K CA -0.300 55.956 56.287 -0.051 0.000 0.937 143 K CB 0.805 33.280 32.500 -0.042 0.000 1.002 143 K HN 0.714 nan 8.250 nan 0.000 0.469 144 E N 0.857 121.038 120.200 -0.031 0.000 2.199 144 E HA 0.578 4.923 4.350 -0.008 0.000 0.269 144 E C -0.431 176.158 176.600 -0.019 0.000 0.899 144 E CA -0.991 55.396 56.400 -0.022 0.000 0.772 144 E CB 2.030 31.721 29.700 -0.015 0.000 1.155 144 E HN 0.802 nan 8.360 nan 0.000 0.408 145 G N 0.432 109.224 108.800 -0.013 0.000 2.341 145 G HA2 0.270 4.225 3.960 -0.008 0.000 0.299 145 G HA3 0.270 4.225 3.960 -0.008 0.000 0.299 145 G C -1.457 173.445 174.900 0.004 0.000 1.274 145 G CA -0.752 44.342 45.100 -0.011 0.000 0.853 145 G HN 0.332 nan 8.290 nan 0.000 0.493 146 V N 0.981 120.904 119.914 0.016 0.000 2.498 146 V HA 0.468 4.583 4.120 -0.008 0.000 0.279 146 V C 0.240 176.368 176.094 0.055 0.000 1.048 146 V CA -0.246 62.088 62.300 0.056 0.000 0.967 146 V CB 1.072 32.955 31.823 0.101 0.000 0.988 146 V HN 0.492 nan 8.190 nan 0.000 0.473 147 I N 3.992 124.594 120.570 0.052 0.000 2.377 147 I HA 0.624 4.790 4.170 -0.008 0.000 0.293 147 I C 0.395 176.525 176.117 0.021 0.000 0.987 147 I CA -0.464 60.853 61.300 0.029 0.000 1.185 147 I CB 1.764 39.769 38.000 0.008 0.000 1.341 147 I HN 0.667 nan 8.210 nan 0.000 0.455 148 A N 4.868 127.700 122.820 0.021 0.000 2.292 148 A HA 0.745 5.060 4.320 -0.008 0.000 0.319 148 A C -0.394 177.262 177.584 0.119 0.000 1.206 148 A CA -0.312 51.742 52.037 0.029 0.000 0.835 148 A CB 0.774 19.796 19.000 0.038 0.000 1.164 148 A HN 0.655 nan 8.150 nan 0.000 0.505 149 S N 0.238 115.970 115.700 0.053 0.000 2.513 149 S HA 0.895 5.361 4.470 -0.008 0.000 0.299 149 S C 0.084 174.522 174.600 -0.272 0.000 1.087 149 S CA -0.091 58.094 58.200 -0.026 0.000 1.012 149 S CB 1.942 65.080 63.200 -0.102 0.000 1.044 149 S HN 1.515 nan 8.310 nan 0.000 0.485 150 G N 0.383 109.021 108.800 -0.269 0.000 2.623 150 G HA2 0.478 4.434 3.960 -0.008 0.000 0.290 150 G HA3 0.478 4.434 3.960 -0.008 0.000 0.290 150 G C -1.409 173.404 174.900 -0.145 0.000 1.437 150 G CA -0.625 44.181 45.100 -0.490 0.000 0.798 150 G HN 0.488 nan 8.290 nan 0.000 0.488 151 D N -0.013 120.318 120.400 -0.115 0.000 2.370 151 D HA 0.231 4.867 4.640 -0.008 0.000 0.230 151 D C 0.157 176.482 176.300 0.042 0.000 1.143 151 D CA 0.483 54.472 54.000 -0.019 0.000 0.834 151 D CB 0.715 41.494 40.800 -0.036 0.000 0.944 151 D HN 0.245 nan 8.370 nan 0.000 0.504 152 Q N -0.255 119.597 119.800 0.085 0.000 2.353 152 Q HA 0.372 4.707 4.340 -0.008 0.000 0.268 152 Q C -0.820 175.296 176.000 0.193 0.000 1.045 152 Q CA -0.675 55.217 55.803 0.149 0.000 0.811 152 Q CB 1.868 30.704 28.738 0.163 0.000 1.305 152 Q HN 0.035 nan 8.270 nan 0.000 0.447 153 F N 2.580 122.565 119.950 0.059 0.000 2.466 153 F HA 0.319 4.841 4.527 -0.008 0.000 0.363 153 F C -0.420 175.463 175.800 0.139 0.000 1.109 153 F CA -0.557 57.465 58.000 0.037 0.000 1.161 153 F CB 0.503 39.444 39.000 -0.097 0.000 1.117 153 F HN 0.305 nan 8.300 nan 0.000 0.539 154 V N 6.849 126.644 119.914 -0.198 0.000 2.555 154 V HA 0.072 4.187 4.120 -0.008 0.000 0.286 154 V C -0.073 176.081 176.094 0.100 0.000 1.044 154 V CA 0.107 62.398 62.300 -0.015 0.000 1.026 154 V CB 0.560 32.309 31.823 -0.125 0.000 0.981 154 V HN 0.886 nan 8.190 nan 0.000 0.480 155 H N 0.920 120.011 119.070 0.034 0.000 3.186 155 H HA 0.565 5.117 4.556 -0.008 0.000 0.219 155 H C -0.359 175.006 175.328 0.062 0.000 1.393 155 H CA -0.003 56.101 56.048 0.093 0.000 1.183 155 H CB 0.270 30.150 29.762 0.196 0.000 2.346 155 H HN 0.595 nan 8.280 nan 0.000 0.535 156 S N -0.392 115.256 115.700 -0.086 0.000 2.533 156 S HA 0.194 4.659 4.470 -0.008 0.000 0.271 156 S C 0.485 175.061 174.600 -0.040 0.000 1.143 156 S CA -0.904 57.233 58.200 -0.106 0.000 0.891 156 S CB 2.596 65.686 63.200 -0.183 0.000 1.105 156 S HN 0.397 nan 8.310 nan 0.000 0.468 157 K N 1.594 121.981 120.400 -0.022 0.000 2.103 157 K HA -0.167 4.148 4.320 -0.008 0.000 0.207 157 K C 1.784 178.384 176.600 0.001 0.000 1.048 157 K CA 1.923 58.207 56.287 -0.004 0.000 0.930 157 K CB -0.276 32.224 32.500 0.000 0.000 0.716 157 K HN 0.817 nan 8.250 nan 0.000 0.444 158 E N 0.187 120.382 120.200 -0.008 0.000 2.051 158 E HA -0.260 4.085 4.350 -0.008 0.000 0.192 158 E C 2.122 178.743 176.600 0.035 0.000 0.991 158 E CA 1.169 57.572 56.400 0.005 0.000 0.799 158 E CB -0.002 29.689 29.700 -0.016 0.000 0.748 158 E HN 0.113 nan 8.360 nan 0.000 0.449 159 R N 0.972 121.481 120.500 0.015 0.000 2.092 159 R HA -0.055 4.280 4.340 -0.008 0.000 0.231 159 R C 2.015 178.369 176.300 0.090 0.000 1.119 159 R CA 1.613 57.748 56.100 0.058 0.000 0.970 159 R CB -0.044 30.258 30.300 0.003 0.000 0.864 159 R HN 0.074 nan 8.270 nan 0.000 0.440 160 K N 0.173 120.590 120.400 0.028 0.000 2.032 160 K HA -0.169 4.146 4.320 -0.008 0.000 0.209 160 K C 2.007 178.623 176.600 0.027 0.000 1.048 160 K CA 2.001 58.295 56.287 0.011 0.000 0.927 160 K CB -0.126 32.373 32.500 -0.002 0.000 0.712 160 K HN 0.332 nan 8.250 nan 0.000 0.441 161 E N 0.122 120.348 120.200 0.043 0.000 2.077 161 E HA -0.204 4.141 4.350 -0.008 0.000 0.193 161 E C 1.848 178.479 176.600 0.051 0.000 0.989 161 E CA 1.116 57.538 56.400 0.036 0.000 0.800 161 E CB -0.191 29.531 29.700 0.037 0.000 0.746 161 E HN 0.262 nan 8.360 nan 0.000 0.452 162 F N 1.562 121.491 119.950 -0.035 0.000 2.102 162 F HA -0.185 4.337 4.527 -0.008 0.000 0.298 162 F C 1.845 177.627 175.800 -0.030 0.000 1.105 162 F CA 1.327 59.302 58.000 -0.041 0.000 1.239 162 F CB -0.180 38.803 39.000 -0.027 0.000 0.991 162 F HN -0.096 nan 8.300 nan 0.000 0.474 163 L N -0.531 120.609 121.223 -0.138 0.000 2.083 163 L HA -0.202 4.133 4.340 -0.008 0.000 0.209 163 L C 2.388 179.181 176.870 -0.128 0.000 1.083 163 L CA 0.994 55.734 54.840 -0.165 0.000 0.752 163 L CB -0.872 41.164 42.059 -0.040 0.000 0.899 163 L HN 0.068 nan 8.230 nan 0.000 0.433 164 V N -1.139 118.719 119.914 -0.093 0.000 2.323 164 V HA -0.258 3.857 4.120 -0.008 0.000 0.244 164 V C 2.677 178.707 176.094 -0.105 0.000 1.041 164 V CA 1.987 64.250 62.300 -0.061 0.000 1.025 164 V CB -0.167 31.635 31.823 -0.036 0.000 0.656 164 V HN 0.458 nan 8.190 nan 0.000 0.451 165 S N -0.417 115.190 115.700 -0.154 0.000 2.368 165 S HA -0.227 4.238 4.470 -0.008 0.000 0.224 165 S C 2.032 176.471 174.600 -0.269 0.000 1.029 165 S CA 2.016 60.119 58.200 -0.161 0.000 0.988 165 S CB -0.123 63.007 63.200 -0.116 0.000 0.838 165 S HN 0.645 nan 8.310 nan 0.000 0.462 166 E N -0.321 119.555 120.200 -0.541 0.000 2.076 166 E HA 0.074 4.419 4.350 -0.008 0.000 0.190 166 E C 0.864 177.014 176.600 -0.749 0.000 0.979 166 E CA 1.249 57.139 56.400 -0.849 0.000 0.807 166 E CB -0.153 28.555 29.700 -1.652 0.000 0.761 166 E HN 0.630 nan 8.360 nan 0.000 0.454 167 F N -0.007 119.853 119.950 -0.151 0.000 2.746 167 F HA 0.354 4.876 4.527 -0.008 0.000 0.320 167 F C 0.118 175.995 175.800 0.129 0.000 1.097 167 F CA -0.358 57.685 58.000 0.072 0.000 1.195 167 F CB 0.709 39.709 39.000 0.002 0.000 1.056 167 F HN -0.246 nan 8.300 nan 0.000 0.562 168 K N 0.221 120.698 120.400 0.128 0.000 3.035 168 K HA -0.198 4.117 4.320 -0.008 0.000 0.262 168 K C 0.215 176.869 176.600 0.090 0.000 1.024 168 K CA 0.749 57.077 56.287 0.069 0.000 0.748 168 K CB -2.191 30.329 32.500 0.033 0.000 1.247 168 K HN 0.298 nan 8.250 nan 0.000 0.482 169 A N 0.187 123.078 122.820 0.117 0.000 2.425 169 A HA 0.380 4.695 4.320 -0.008 0.000 0.249 169 A C 1.319 178.924 177.584 0.034 0.000 1.084 169 A CA 0.304 52.395 52.037 0.089 0.000 0.781 169 A CB 0.485 19.536 19.000 0.086 0.000 1.019 169 A HN 0.234 nan 8.150 nan 0.000 0.490 170 S N 0.169 115.883 115.700 0.023 0.000 2.497 170 S HA 0.473 4.938 4.470 -0.008 0.000 0.218 170 S C 0.670 175.269 174.600 -0.002 0.000 1.023 170 S CA 0.650 58.853 58.200 0.004 0.000 0.913 170 S CB 0.113 63.312 63.200 -0.001 0.000 0.800 170 S HN 1.295 nan 8.310 nan 0.000 0.505 171 A N 0.354 123.175 122.820 0.002 0.000 2.609 171 A HA 0.794 5.109 4.320 -0.008 0.000 0.291 171 A C -1.609 175.969 177.584 -0.010 0.000 1.096 171 A CA -0.548 51.485 52.037 -0.006 0.000 0.684 171 A CB 1.426 20.427 19.000 0.001 0.000 1.282 171 A HN 0.185 nan 8.150 nan 0.000 0.412 172 V N 0.601 120.499 119.914 -0.027 0.000 2.841 172 V HA 0.859 4.974 4.120 -0.008 0.000 0.310 172 V C -0.963 175.111 176.094 -0.035 0.000 1.090 172 V CA 0.005 62.283 62.300 -0.036 0.000 0.930 172 V CB 1.892 33.654 31.823 -0.101 0.000 1.014 172 V HN 1.393 nan 8.190 nan 0.000 0.425 173 E N 5.129 125.333 120.200 0.007 0.000 2.269 173 E HA 0.499 4.844 4.350 -0.008 0.000 0.243 173 E C -0.636 175.988 176.600 0.039 0.000 1.114 173 E CA -0.662 55.751 56.400 0.021 0.000 0.896 173 E CB 1.181 30.914 29.700 0.054 0.000 1.811 173 E HN 0.413 nan 8.360 nan 0.000 0.472 174 M N -0.518 119.112 119.600 0.050 0.000 2.340 174 M HA 0.371 4.846 4.480 -0.008 0.000 0.345 174 M C -0.256 176.046 176.300 0.003 0.000 1.008 174 M CA 0.240 55.565 55.300 0.041 0.000 0.987 174 M CB 0.634 33.296 32.600 0.104 0.000 1.598 174 M HN 0.497 nan 8.290 nan 0.000 0.569 175 E N -0.413 119.748 120.200 -0.064 0.000 2.617 175 E HA 0.194 4.539 4.350 -0.008 0.000 0.208 175 E C 1.753 178.195 176.600 -0.265 0.000 0.888 175 E CA 0.441 56.766 56.400 -0.125 0.000 1.485 175 E CB 0.009 29.655 29.700 -0.089 0.000 1.482 175 E HN 0.329 nan 8.360 nan 0.000 0.813 176 G N 1.381 109.988 108.800 -0.323 0.000 2.459 176 G HA2 -0.290 3.666 3.960 -0.008 0.000 0.217 176 G HA3 -0.290 3.666 3.960 -0.008 0.000 0.217 176 G C 1.633 176.437 174.900 -0.160 0.000 1.183 176 G CA 1.234 46.136 45.100 -0.331 0.000 0.776 176 G HN 0.351 nan 8.290 nan 0.000 0.552 177 A N 1.068 123.822 122.820 -0.110 0.000 1.933 177 A HA -0.006 4.309 4.320 -0.008 0.000 0.218 177 A C 2.739 180.315 177.584 -0.014 0.000 1.175 177 A CA 2.522 54.522 52.037 -0.063 0.000 0.628 177 A CB -0.627 18.306 19.000 -0.111 0.000 0.814 177 A HN 0.643 nan 8.150 nan 0.000 0.444 178 S N -0.301 115.375 115.700 -0.040 0.000 2.383 178 S HA -0.098 4.367 4.470 -0.008 0.000 0.227 178 S C 1.736 176.403 174.600 0.111 0.000 1.026 178 S CA 1.250 59.464 58.200 0.024 0.000 0.981 178 S CB -0.888 62.305 63.200 -0.012 0.000 0.818 178 S HN 0.235 nan 8.310 nan 0.000 0.472 179 V N 2.662 122.605 119.914 0.048 0.000 2.295 179 V HA -0.128 3.987 4.120 -0.008 0.000 0.246 179 V C 3.079 179.238 176.094 0.108 0.000 1.049 179 V CA 1.736 64.089 62.300 0.089 0.000 1.024 179 V CB -1.435 30.411 31.823 0.039 0.000 0.648 179 V HN 0.643 nan 8.190 nan 0.000 0.447 180 A N -0.683 122.182 122.820 0.075 0.000 1.930 180 A HA -0.213 4.102 4.320 -0.008 0.000 0.217 180 A C 2.099 179.745 177.584 0.102 0.000 1.175 180 A CA 1.860 53.946 52.037 0.082 0.000 0.627 180 A CB -0.671 18.366 19.000 0.061 0.000 0.815 180 A HN 0.534 nan 8.150 nan 0.000 0.443 181 F N 0.729 120.672 119.950 -0.011 0.000 2.075 181 F HA -0.163 4.360 4.527 -0.008 0.000 0.297 181 F C 2.234 178.023 175.800 -0.017 0.000 1.113 181 F CA 2.071 60.054 58.000 -0.028 0.000 1.218 181 F CB -0.361 38.605 39.000 -0.057 0.000 0.984 181 F HN 0.027 nan 8.300 nan 0.000 0.472 182 V N -0.331 119.643 119.914 0.100 0.000 2.287 182 V HA -0.382 3.733 4.120 -0.008 0.000 0.248 182 V C 2.668 178.789 176.094 0.045 0.000 1.053 182 V CA 1.936 64.264 62.300 0.047 0.000 1.027 182 V CB -1.158 30.805 31.823 0.233 0.000 0.646 182 V HN 0.607 nan 8.190 nan 0.000 0.447 183 C N -0.691 118.664 119.300 0.092 0.000 2.413 183 C HA -0.238 4.217 4.460 -0.008 0.000 0.276 183 C C 2.851 177.852 174.990 0.019 0.000 1.236 183 C CA 1.628 60.711 59.018 0.107 0.000 1.735 183 C CB -1.059 26.741 27.740 0.099 0.000 2.031 183 C HN 0.677 nan 8.230 nan 0.000 0.474 184 Q N 0.682 120.430 119.800 -0.086 0.000 2.096 184 Q HA -0.204 4.131 4.340 -0.008 0.000 0.204 184 Q C 1.980 177.839 176.000 -0.234 0.000 0.982 184 Q CA 1.478 57.196 55.803 -0.142 0.000 0.850 184 Q CB 0.001 28.636 28.738 -0.171 0.000 0.901 184 Q HN 0.476 nan 8.270 nan 0.000 0.422 185 K N -0.314 119.826 120.400 -0.433 0.000 2.283 185 K HA -0.097 4.218 4.320 -0.008 0.000 0.202 185 K C 1.125 177.428 176.600 -0.495 0.000 1.048 185 K CA 0.876 56.827 56.287 -0.561 0.000 0.948 185 K CB 0.002 32.009 32.500 -0.821 0.000 0.742 185 K HN 0.262 nan 8.250 nan 0.000 0.458 186 F N -0.159 119.724 119.950 -0.111 0.000 2.678 186 F HA 0.258 4.781 4.527 -0.006 0.000 0.305 186 F C 1.175 176.949 175.800 -0.043 0.000 1.090 186 F CA -0.040 57.924 58.000 -0.061 0.000 1.272 186 F CB 0.184 39.162 39.000 -0.036 0.000 1.060 186 F HN 0.148 nan 8.300 nan 0.000 0.576 187 G N 1.190 110.038 108.800 0.080 0.000 2.198 187 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.260 187 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.260 187 G C -0.220 174.720 174.900 0.068 0.000 1.025 187 G CA 0.211 45.343 45.100 0.053 0.000 0.769 187 G HN 0.157 nan 8.290 nan 0.000 0.507 188 V N 1.209 121.176 119.914 0.088 0.000 2.370 188 V HA 0.426 4.541 4.120 -0.008 0.000 0.283 188 V C -1.560 174.574 176.094 0.068 0.000 1.023 188 V CA -1.759 60.588 62.300 0.080 0.000 0.857 188 V CB 1.772 33.654 31.823 0.099 0.000 0.985 188 V HN 0.120 nan 8.190 nan 0.000 0.443 189 P HA 0.095 nan 4.420 nan 0.000 0.265 189 P C -0.642 176.703 177.300 0.074 0.000 1.193 189 P CA 0.090 63.226 63.100 0.059 0.000 0.765 189 P CB 0.369 32.102 31.700 0.055 0.000 0.823 190 C N 4.751 124.097 119.300 0.077 0.000 2.547 190 C HA 0.673 5.128 4.460 -0.008 0.000 0.313 190 C C -0.578 174.471 174.990 0.098 0.000 1.191 190 C CA -0.420 58.655 59.018 0.096 0.000 1.474 190 C CB 0.221 28.018 27.740 0.095 0.000 2.081 190 C HN 0.769 nan 8.230 nan 0.000 0.476 191 C N 6.028 125.401 119.300 0.122 0.000 2.441 191 C HA 0.817 5.272 4.460 -0.008 0.000 0.318 191 C C -0.745 174.343 174.990 0.162 0.000 1.222 191 C CA -0.198 58.896 59.018 0.126 0.000 1.474 191 C CB 0.474 28.292 27.740 0.131 0.000 2.125 191 C HN 0.799 nan 8.230 nan 0.000 0.479 192 V N 7.746 127.742 119.914 0.137 0.000 2.357 192 V HA 0.455 4.570 4.120 -0.008 0.000 0.284 192 V C -0.210 175.975 176.094 0.151 0.000 1.018 192 V CA -0.210 62.189 62.300 0.164 0.000 0.841 192 V CB 1.192 33.045 31.823 0.051 0.000 0.991 192 V HN 0.761 nan 8.190 nan 0.000 0.437 193 L N 6.332 127.683 121.223 0.213 0.000 2.329 193 L HA 0.752 5.088 4.340 -0.008 0.000 0.279 193 L C -0.093 176.873 176.870 0.160 0.000 1.014 193 L CA -0.620 54.302 54.840 0.137 0.000 0.814 193 L CB 1.680 43.822 42.059 0.140 0.000 1.257 193 L HN 0.464 nan 8.230 nan 0.000 0.424 194 R N 1.403 121.952 120.500 0.081 0.000 2.673 194 R HA 0.501 4.836 4.340 -0.008 0.000 0.281 194 R C -1.120 175.198 176.300 0.029 0.000 0.991 194 R CA -0.717 55.439 56.100 0.092 0.000 0.896 194 R CB 2.250 32.608 30.300 0.097 0.000 1.201 194 R HN 0.555 nan 8.270 nan 0.000 0.457 195 S N 2.637 118.360 115.700 0.039 0.000 2.472 195 S HA 0.460 4.925 4.470 -0.008 0.000 0.303 195 S C 0.117 174.732 174.600 0.024 0.000 1.099 195 S CA -0.752 57.453 58.200 0.009 0.000 1.077 195 S CB 0.526 63.731 63.200 0.009 0.000 1.031 195 S HN 0.372 nan 8.310 nan 0.000 0.487 196 I N 4.810 125.379 120.570 -0.002 0.000 2.598 196 I HA 0.103 4.268 4.170 -0.008 0.000 0.284 196 I C 1.509 177.627 176.117 0.002 0.000 1.140 196 I CA 0.434 61.736 61.300 0.005 0.000 1.420 196 I CB 0.741 38.724 38.000 -0.029 0.000 1.387 196 I HN 0.878 nan 8.210 nan 0.000 0.553 197 S N 3.328 119.073 115.700 0.076 0.000 2.526 197 S HA 0.223 4.688 4.470 -0.008 0.000 0.220 197 S C 0.015 174.730 174.600 0.191 0.000 1.017 197 S CA -0.264 58.008 58.200 0.120 0.000 0.930 197 S CB 0.133 63.413 63.200 0.132 0.000 0.856 197 S HN 0.784 nan 8.310 nan 0.000 0.497 198 D N -0.469 120.031 120.400 0.167 0.000 2.725 198 D HA 0.293 4.928 4.640 -0.008 0.000 0.292 198 D C -1.081 175.284 176.300 0.108 0.000 1.288 198 D CA -0.938 53.177 54.000 0.193 0.000 0.784 198 D CB -0.035 40.974 40.800 0.348 0.000 1.308 198 D HN -0.053 nan 8.370 nan 0.000 0.429 199 N N -0.470 118.291 118.700 0.102 0.000 2.238 199 N HA 0.433 5.168 4.740 -0.008 0.000 0.222 199 N C 0.078 175.617 175.510 0.048 0.000 1.133 199 N CA 0.187 53.270 53.050 0.056 0.000 0.854 199 N CB 0.912 39.428 38.487 0.047 0.000 1.041 199 N HN 0.641 nan 8.380 nan 0.000 0.510 200 A N 0.935 123.790 122.820 0.058 0.000 2.826 200 A HA -0.244 4.071 4.320 -0.008 0.000 0.274 200 A C 0.121 177.738 177.584 0.055 0.000 1.443 200 A CA 1.608 53.647 52.037 0.003 0.000 0.833 200 A CB -2.110 16.847 19.000 -0.070 0.000 1.023 200 A HN 0.629 nan 8.150 nan 0.000 0.600 201 D N -2.221 118.242 120.400 0.105 0.000 2.668 201 D HA 0.538 5.173 4.640 -0.008 0.000 0.249 201 D C 0.780 177.170 176.300 0.151 0.000 1.150 201 D CA -0.022 54.034 54.000 0.094 0.000 1.090 201 D CB -0.316 40.525 40.800 0.068 0.000 1.244 201 D HN -0.017 nan 8.370 nan 0.000 0.636 202 E N -0.719 119.547 120.200 0.110 0.000 2.204 202 E HA -0.075 4.270 4.350 -0.008 0.000 0.195 202 E C 0.938 177.639 176.600 0.168 0.000 0.990 202 E CA 1.220 57.701 56.400 0.134 0.000 0.821 202 E CB -0.173 29.574 29.700 0.079 0.000 0.750 202 E HN 0.376 nan 8.360 nan 0.000 0.477 203 K N -0.299 120.191 120.400 0.149 0.000 2.397 203 K HA 0.316 4.631 4.320 -0.008 0.000 0.202 203 K C 1.418 178.130 176.600 0.186 0.000 1.022 203 K CA 0.296 56.669 56.287 0.145 0.000 1.141 203 K CB 0.736 33.308 32.500 0.119 0.000 0.857 203 K HN 0.047 nan 8.250 nan 0.000 0.514 204 A N 1.196 124.163 122.820 0.244 0.000 1.933 204 A HA -0.108 4.207 4.320 -0.008 0.000 0.218 204 A C 2.261 180.044 177.584 0.332 0.000 1.175 204 A CA 1.972 54.213 52.037 0.339 0.000 0.628 204 A CB -0.935 18.337 19.000 0.454 0.000 0.814 204 A HN 0.425 nan 8.150 nan 0.000 0.444 205 G N -0.616 108.286 108.800 0.170 0.000 2.418 205 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.217 205 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.217 205 G C 1.648 176.603 174.900 0.091 0.000 1.158 205 G CA 1.215 46.304 45.100 -0.019 0.000 0.771 205 G HN 0.473 nan 8.290 nan 0.000 0.545 206 M N 0.610 120.273 119.600 0.106 0.000 2.132 206 M HA -0.044 4.431 4.480 -0.008 0.000 0.263 206 M C 2.849 179.234 176.300 0.142 0.000 1.065 206 M CA 1.461 56.819 55.300 0.096 0.000 1.122 206 M CB -0.362 32.285 32.600 0.078 0.000 1.365 206 M HN 0.348 nan 8.290 nan 0.000 0.411 207 S N 0.397 116.231 115.700 0.223 0.000 2.356 207 S HA -0.167 4.298 4.470 -0.008 0.000 0.223 207 S C 1.781 176.601 174.600 0.367 0.000 1.032 207 S CA 1.177 59.574 58.200 0.329 0.000 1.005 207 S CB -0.397 63.008 63.200 0.341 0.000 0.867 207 S HN 0.460 nan 8.310 nan 0.000 0.449 208 F N 2.307 122.374 119.950 0.195 0.000 2.095 208 F HA -0.157 4.365 4.527 -0.008 0.000 0.298 208 F C 1.963 177.801 175.800 0.064 0.000 1.104 208 F CA 2.204 60.300 58.000 0.160 0.000 1.232 208 F CB -0.469 38.601 39.000 0.117 0.000 0.987 208 F HN 0.217 nan 8.300 nan 0.000 0.475 209 D N 0.140 120.683 120.400 0.238 0.000 2.144 209 D HA -0.215 4.421 4.640 -0.008 0.000 0.199 209 D C 2.128 178.368 176.300 -0.101 0.000 0.984 209 D CA 1.569 55.609 54.000 0.068 0.000 0.834 209 D CB -0.400 40.437 40.800 0.061 0.000 0.955 209 D HN 0.576 nan 8.370 nan 0.000 0.465 210 E N -0.975 119.134 120.200 -0.151 0.000 2.072 210 E HA -0.109 4.236 4.350 -0.008 0.000 0.190 210 E C 1.083 177.358 176.600 -0.541 0.000 0.982 210 E CA 0.706 56.859 56.400 -0.411 0.000 0.803 210 E CB 0.029 29.356 29.700 -0.622 0.000 0.755 210 E HN 0.190 nan 8.360 nan 0.000 0.453 211 F N -0.105 119.793 119.950 -0.088 0.000 2.678 211 F HA 0.137 4.659 4.527 -0.008 0.000 0.305 211 F C 1.491 177.180 175.800 -0.185 0.000 1.090 211 F CA -0.300 57.640 58.000 -0.100 0.000 1.272 211 F CB 0.148 39.119 39.000 -0.048 0.000 1.060 211 F HN 0.082 nan 8.300 nan 0.000 0.576 212 L N 0.911 121.999 121.223 -0.225 0.000 1.997 212 L HA -0.242 4.093 4.340 -0.008 0.000 0.216 212 L C 2.362 179.130 176.870 -0.171 0.000 1.074 212 L CA 2.127 56.736 54.840 -0.385 0.000 0.763 212 L CB -0.788 40.884 42.059 -0.645 0.000 0.890 212 L HN 0.288 nan 8.230 nan 0.000 0.434 213 E N -0.607 119.518 120.200 -0.124 0.000 2.031 213 E HA -0.312 4.033 4.350 -0.008 0.000 0.193 213 E C 2.312 178.910 176.600 -0.002 0.000 0.994 213 E CA 1.674 58.033 56.400 -0.069 0.000 0.800 213 E CB -0.183 29.471 29.700 -0.077 0.000 0.752 213 E HN 0.562 nan 8.360 nan 0.000 0.447 214 K N -0.064 120.352 120.400 0.026 0.000 2.025 214 K HA -0.088 4.227 4.320 -0.008 0.000 0.207 214 K C 2.282 178.947 176.600 0.107 0.000 1.049 214 K CA 1.591 57.926 56.287 0.080 0.000 0.933 214 K CB -0.040 32.534 32.500 0.124 0.000 0.714 214 K HN -0.019 nan 8.250 nan 0.000 0.438 215 S N 0.633 116.381 115.700 0.081 0.000 2.368 215 S HA -0.130 4.335 4.470 -0.008 0.000 0.225 215 S C 2.013 176.636 174.600 0.039 0.000 1.030 215 S CA 1.132 59.363 58.200 0.052 0.000 0.999 215 S CB -0.281 62.938 63.200 0.032 0.000 0.844 215 S HN 0.527 nan 8.310 nan 0.000 0.459 216 A N 1.509 124.339 122.820 0.018 0.000 1.908 216 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 216 A C 1.988 179.587 177.584 0.024 0.000 1.181 216 A CA 1.749 53.788 52.037 0.004 0.000 0.627 216 A CB -1.011 17.971 19.000 -0.030 0.000 0.818 216 A HN 0.680 nan 8.150 nan 0.000 0.445 217 H N -0.235 118.820 119.070 -0.025 0.000 2.353 217 H HA -0.101 4.450 4.556 -0.008 0.000 0.300 217 H C 2.019 177.348 175.328 0.002 0.000 1.090 217 H CA 2.007 58.044 56.048 -0.019 0.000 1.327 217 H CB -0.155 29.597 29.762 -0.018 0.000 1.383 217 H HN 0.426 nan 8.280 nan 0.000 0.508 218 T N -0.318 114.273 114.554 0.061 0.000 2.684 218 T HA -0.181 4.164 4.350 -0.008 0.000 0.267 218 T C 2.261 176.959 174.700 -0.004 0.000 1.036 218 T CA 1.681 63.799 62.100 0.030 0.000 1.148 218 T CB -0.435 68.471 68.868 0.063 0.000 0.863 218 T HN 0.293 nan 8.240 nan 0.000 0.436 219 S N 0.683 116.384 115.700 0.002 0.000 2.368 219 S HA -0.026 4.439 4.470 -0.008 0.000 0.224 219 S C 2.381 176.993 174.600 0.019 0.000 1.029 219 S CA 1.243 59.459 58.200 0.028 0.000 0.988 219 S CB -0.506 62.713 63.200 0.031 0.000 0.838 219 S HN 0.509 nan 8.310 nan 0.000 0.462 220 A N 1.084 123.863 122.820 -0.068 0.000 1.902 220 A HA -0.075 4.240 4.320 -0.008 0.000 0.217 220 A C 2.133 179.619 177.584 -0.163 0.000 1.181 220 A CA 1.818 53.789 52.037 -0.110 0.000 0.623 220 A CB -0.634 18.278 19.000 -0.147 0.000 0.818 220 A HN 0.604 nan 8.150 nan 0.000 0.443 221 K N -1.773 118.477 120.400 -0.250 0.000 2.097 221 K HA -0.102 4.213 4.320 -0.008 0.000 0.205 221 K C 1.732 178.265 176.600 -0.111 0.000 1.050 221 K CA 1.404 57.541 56.287 -0.249 0.000 0.938 221 K CB -0.277 32.039 32.500 -0.307 0.000 0.718 221 K HN 0.423 nan 8.250 nan 0.000 0.442 222 F N 1.320 121.192 119.950 -0.130 0.000 2.146 222 F HA -0.148 4.375 4.527 -0.008 0.000 0.298 222 F C 1.896 177.662 175.800 -0.057 0.000 1.096 222 F CA 1.113 59.070 58.000 -0.072 0.000 1.275 222 F CB -0.132 38.844 39.000 -0.039 0.000 1.008 222 F HN -0.007 nan 8.300 nan 0.000 0.480 223 L N 0.485 121.776 121.223 0.112 0.000 2.042 223 L HA -0.257 4.079 4.340 -0.008 0.000 0.210 223 L C 2.461 179.303 176.870 -0.047 0.000 1.076 223 L CA 1.964 56.843 54.840 0.065 0.000 0.749 223 L CB -0.524 41.586 42.059 0.085 0.000 0.893 223 L HN 0.122 nan 8.230 nan 0.000 0.432 224 K N 0.351 120.651 120.400 -0.166 0.000 2.063 224 K HA -0.200 4.115 4.320 -0.008 0.000 0.208 224 K C 2.178 178.633 176.600 -0.242 0.000 1.048 224 K CA 2.050 58.135 56.287 -0.337 0.000 0.928 224 K CB -0.552 31.621 32.500 -0.544 0.000 0.713 224 K HN 0.566 nan 8.250 nan 0.000 0.442 225 S N -0.030 115.505 115.700 -0.275 0.000 2.399 225 S HA -0.182 4.283 4.470 -0.008 0.000 0.231 225 S C 2.075 176.525 174.600 -0.250 0.000 1.022 225 S CA 1.436 59.463 58.200 -0.288 0.000 0.983 225 S CB -0.400 62.550 63.200 -0.417 0.000 0.803 225 S HN 0.373 nan 8.310 nan 0.000 0.480 226 M N 0.906 120.354 119.600 -0.252 0.000 2.099 226 M HA -0.012 4.464 4.480 -0.008 0.000 0.262 226 M C 2.287 178.580 176.300 -0.012 0.000 1.067 226 M CA 1.285 56.510 55.300 -0.125 0.000 1.124 226 M CB -0.620 31.950 32.600 -0.050 0.000 1.353 226 M HN 0.232 nan 8.290 nan 0.000 0.410 227 V N 0.407 120.351 119.914 0.050 0.000 2.490 227 V HA -0.254 3.861 4.120 -0.008 0.000 0.250 227 V C 1.531 177.724 176.094 0.165 0.000 1.061 227 V CA 1.663 64.058 62.300 0.159 0.000 1.064 227 V CB -0.770 31.249 31.823 0.326 0.000 0.670 227 V HN 0.396 nan 8.190 nan 0.000 0.461 228 D N -0.192 120.264 120.400 0.092 0.000 2.310 228 D HA -0.089 4.546 4.640 -0.008 0.000 0.212 228 D C 1.984 178.282 176.300 -0.004 0.000 0.965 228 D CA 0.707 54.743 54.000 0.061 0.000 0.879 228 D CB 0.032 40.827 40.800 -0.009 0.000 0.921 228 D HN 0.443 nan 8.370 nan 0.000 0.510 229 E N -0.282 119.913 120.200 -0.008 0.000 2.474 229 E HA 0.139 4.485 4.350 -0.008 0.000 0.195 229 E C 0.972 177.576 176.600 0.007 0.000 1.039 229 E CA -0.100 56.289 56.400 -0.017 0.000 0.881 229 E CB 0.861 30.540 29.700 -0.035 0.000 0.970 229 E HN 0.318 nan 8.360 nan 0.000 0.486 230 L N 0.000 121.244 121.223 0.035 0.000 2.949 230 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 230 L CA 0.000 54.867 54.840 0.045 0.000 0.813 230 L CB 0.000 42.100 42.059 0.068 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502