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 3nc1_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GLEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMP 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.916 176.000 -0.140 0.000 1.003 8 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 8 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 9 V N 2.142 121.944 119.914 -0.188 0.000 2.435 9 V HA 0.457 4.577 4.120 0.000 0.000 0.290 9 V C -0.384 175.410 176.094 -0.501 0.000 1.030 9 V CA -0.393 61.706 62.300 -0.336 0.000 0.881 9 V CB 1.413 33.045 31.823 -0.319 0.000 0.983 9 V HN 0.600 nan 8.190 nan 0.000 0.445 10 Q N 3.632 123.061 119.800 -0.618 0.000 2.394 10 Q HA 0.781 5.121 4.340 0.000 0.000 0.273 10 Q C -1.899 173.656 176.000 -0.741 0.000 1.089 10 Q CA -0.725 54.737 55.803 -0.569 0.000 0.812 10 Q CB 2.591 31.168 28.738 -0.268 0.000 1.353 10 Q HN 0.460 nan 8.270 nan 0.000 0.438 11 F N 0.364 120.214 119.950 -0.166 0.000 2.563 11 F HA 0.415 4.942 4.527 0.000 0.000 0.316 11 F C -0.024 175.829 175.800 0.088 0.000 1.076 11 F CA -1.067 56.899 58.000 -0.057 0.000 0.921 11 F CB 2.177 41.119 39.000 -0.097 0.000 1.209 11 F HN 0.506 nan 8.300 nan 0.000 0.462 12 K N 3.641 124.227 120.400 0.309 0.000 2.262 12 K HA 0.374 4.694 4.320 0.000 0.000 0.288 12 K C -1.053 175.713 176.600 0.278 0.000 1.090 12 K CA -0.213 56.230 56.287 0.261 0.000 0.918 12 K CB 0.158 32.700 32.500 0.070 0.000 1.139 12 K HN 0.746 nan 8.250 nan 0.000 0.462 13 L N 5.292 126.761 121.223 0.411 0.000 2.305 13 L HA 0.289 4.629 4.340 0.000 0.000 0.281 13 L C -0.975 176.056 176.870 0.269 0.000 1.085 13 L CA -0.756 54.298 54.840 0.356 0.000 0.813 13 L CB 1.221 43.551 42.059 0.451 0.000 1.157 13 L HN 0.349 nan 8.230 nan 0.000 0.436 14 V N 6.461 126.465 119.914 0.151 0.000 2.328 14 V HA 0.230 4.350 4.120 0.000 0.000 0.278 14 V C -0.195 175.942 176.094 0.072 0.000 1.021 14 V CA -0.549 61.838 62.300 0.145 0.000 0.838 14 V CB 1.348 33.212 31.823 0.068 0.000 0.999 14 V HN 0.505 nan 8.190 nan 0.000 0.447 15 L N 8.860 130.143 121.223 0.100 0.000 2.255 15 L HA 0.740 5.080 4.340 0.000 0.000 0.289 15 L C -0.120 176.724 176.870 -0.044 0.000 1.046 15 L CA 0.215 55.053 54.840 -0.004 0.000 0.816 15 L CB 1.139 43.207 42.059 0.016 0.000 1.197 15 L HN 0.540 nan 8.230 nan 0.000 0.427 16 V N 2.314 122.123 119.914 -0.175 0.000 3.164 16 V HA 1.146 5.266 4.120 0.000 0.000 0.313 16 V C 0.019 175.685 176.094 -0.713 0.000 1.188 16 V CA -0.109 61.949 62.300 -0.403 0.000 1.058 16 V CB 1.246 32.892 31.823 -0.295 0.000 1.110 16 V HN 1.233 nan 8.190 nan 0.000 0.453 17 G N 0.095 107.988 108.800 -1.513 0.000 2.347 17 G HA2 0.281 4.241 3.960 0.000 0.000 0.321 17 G HA3 0.281 4.241 3.960 0.000 0.000 0.321 17 G C -1.484 172.884 174.900 -0.887 0.000 1.412 17 G CA -0.397 43.911 45.100 -1.320 0.000 0.990 17 G HN 1.032 nan 8.290 nan 0.000 0.637 18 D N -0.459 119.831 120.400 -0.184 0.000 2.346 18 D HA 0.447 5.087 4.640 0.000 0.000 0.236 18 D C 1.324 177.701 176.300 0.129 0.000 1.259 18 D CA 1.425 55.580 54.000 0.259 0.000 0.898 18 D CB 0.353 41.321 40.800 0.280 0.000 1.178 18 D HN 0.750 nan 8.370 nan 0.000 0.457 19 G N -1.758 107.174 108.800 0.219 0.000 2.539 19 G HA2 0.436 4.396 3.960 0.000 0.000 0.258 19 G HA3 0.436 4.396 3.960 0.000 0.000 0.258 19 G C 0.945 175.874 174.900 0.047 0.000 1.202 19 G CA -0.192 45.032 45.100 0.207 0.000 0.851 19 G HN 0.783 nan 8.290 nan 0.000 0.556 20 G N -0.029 108.630 108.800 -0.235 0.000 2.186 20 G HA2 -0.342 3.618 3.960 0.000 0.000 0.266 20 G HA3 -0.342 3.618 3.960 0.000 0.000 0.266 20 G C 1.324 176.025 174.900 -0.332 0.000 0.982 20 G CA 1.372 46.031 45.100 -0.735 0.000 0.670 20 G HN 0.915 nan 8.290 nan 0.000 0.533 21 T N -0.508 113.943 114.554 -0.173 0.000 2.777 21 T HA 0.297 4.647 4.350 0.000 0.000 0.266 21 T C 2.144 176.774 174.700 -0.116 0.000 1.040 21 T CA 2.662 64.696 62.100 -0.110 0.000 1.141 21 T CB -0.297 68.513 68.868 -0.096 0.000 0.868 21 T HN 2.000 nan 8.240 nan 0.000 0.444 22 G N 0.454 109.187 108.800 -0.113 0.000 2.155 22 G HA2 -0.140 3.820 3.960 0.000 0.000 0.130 22 G HA3 -0.140 3.820 3.960 0.000 0.000 0.130 22 G C 0.791 175.711 174.900 0.034 0.000 1.027 22 G CA 0.301 45.381 45.100 -0.034 0.000 0.705 22 G HN 0.404 nan 8.290 nan 0.000 0.496 23 K N -0.061 120.333 120.400 -0.010 0.000 2.032 23 K HA -0.089 4.231 4.320 0.000 0.000 0.209 23 K C 2.452 179.137 176.600 0.143 0.000 1.048 23 K CA 1.975 58.278 56.287 0.027 0.000 0.927 23 K CB -0.259 32.220 32.500 -0.036 0.000 0.712 23 K HN 0.331 nan 8.250 nan 0.000 0.441 24 T N 0.543 115.168 114.554 0.118 0.000 2.851 24 T HA -0.071 4.279 4.350 0.000 0.000 0.262 24 T C 1.947 176.752 174.700 0.175 0.000 1.043 24 T CA 1.428 63.618 62.100 0.151 0.000 1.140 24 T CB -0.310 68.637 68.868 0.131 0.000 0.872 24 T HN 0.225 nan 8.240 nan 0.000 0.446 25 T N 1.971 116.610 114.554 0.141 0.000 2.778 25 T HA -0.097 4.253 4.350 0.000 0.000 0.269 25 T C 1.472 176.335 174.700 0.272 0.000 1.050 25 T CA 1.019 63.202 62.100 0.138 0.000 1.137 25 T CB -0.452 68.466 68.868 0.083 0.000 0.860 25 T HN 0.333 nan 8.240 nan 0.000 0.468 26 F N 1.558 121.610 119.950 0.170 0.000 2.098 26 F HA -0.056 4.471 4.527 0.000 0.000 0.294 26 F C 2.297 178.285 175.800 0.314 0.000 1.107 26 F CA 0.726 58.876 58.000 0.250 0.000 1.234 26 F CB -0.668 38.436 39.000 0.174 0.000 1.002 26 F HN -0.105 nan 8.300 nan 0.000 0.472 27 V N 1.031 121.118 119.914 0.289 0.000 2.332 27 V HA -0.317 3.803 4.120 0.000 0.000 0.248 27 V C 2.519 178.707 176.094 0.157 0.000 1.055 27 V CA 1.910 64.328 62.300 0.196 0.000 1.038 27 V CB -0.728 31.231 31.823 0.226 0.000 0.651 27 V HN 0.234 nan 8.190 nan 0.000 0.450 28 K N -0.046 120.451 120.400 0.162 0.000 2.097 28 K HA -0.131 4.189 4.320 0.000 0.000 0.206 28 K C 2.225 178.881 176.600 0.093 0.000 1.049 28 K CA 1.209 57.560 56.287 0.107 0.000 0.933 28 K CB -0.464 32.083 32.500 0.079 0.000 0.717 28 K HN 0.342 nan 8.250 nan 0.000 0.442 29 R N -0.061 120.512 120.500 0.121 0.000 2.115 29 R HA -0.094 4.246 4.340 0.000 0.000 0.230 29 R C 1.906 178.291 176.300 0.141 0.000 1.111 29 R CA 1.209 57.384 56.100 0.126 0.000 0.976 29 R CB -0.115 30.299 30.300 0.191 0.000 0.870 29 R HN 0.379 nan 8.270 nan 0.000 0.445 30 H N -0.950 118.163 119.070 0.073 0.000 2.448 30 H HA -0.037 4.519 4.556 0.000 0.000 0.292 30 H C 1.573 176.880 175.328 -0.036 0.000 1.035 30 H CA 0.758 56.804 56.048 -0.003 0.000 1.349 30 H CB 0.324 29.894 29.762 -0.320 0.000 1.425 30 H HN 0.017 nan 8.280 nan 0.000 0.539 31 L N 0.089 121.358 121.223 0.076 0.000 2.095 31 L HA -0.025 4.315 4.340 0.000 0.000 0.204 31 L C 1.717 178.586 176.870 -0.002 0.000 1.080 31 L CA 1.958 56.804 54.840 0.011 0.000 0.759 31 L CB -0.067 42.005 42.059 0.022 0.000 0.914 31 L HN 0.388 nan 8.230 nan 0.000 0.439 32 T N -5.889 108.672 114.554 0.013 0.000 3.192 32 T HA 0.367 4.717 4.350 0.000 0.000 0.295 32 T C 1.224 175.927 174.700 0.006 0.000 0.947 32 T CA 0.216 62.315 62.100 -0.001 0.000 0.916 32 T CB 0.233 69.093 68.868 -0.014 0.000 1.169 32 T HN 0.411 nan 8.240 nan 0.000 0.540 33 G N 1.798 110.609 108.800 0.018 0.000 2.175 33 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 33 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 33 G C -0.158 174.747 174.900 0.008 0.000 0.979 33 G CA 0.290 45.385 45.100 -0.008 0.000 0.663 33 G HN 0.624 nan 8.290 nan 0.000 0.533 34 E N -0.692 119.530 120.200 0.036 0.000 2.313 34 E HA 0.519 4.869 4.350 0.000 0.000 0.272 34 E C -0.580 176.098 176.600 0.131 0.000 1.038 34 E CA -0.772 55.664 56.400 0.060 0.000 0.863 34 E CB 1.293 31.009 29.700 0.026 0.000 1.060 34 E HN 0.230 nan 8.360 nan 0.000 0.402 35 F N 2.178 122.123 119.950 -0.007 0.000 2.361 35 F HA 0.210 4.738 4.527 0.000 0.000 0.364 35 F C 0.119 175.932 175.800 0.022 0.000 1.117 35 F CA -1.071 56.935 58.000 0.011 0.000 1.071 35 F CB 0.990 39.989 39.000 -0.002 0.000 1.188 35 F HN 0.202 nan 8.300 nan 0.000 0.464 36 E N 5.122 124.985 120.200 -0.560 0.000 2.257 36 E HA 0.160 4.510 4.350 0.000 0.000 0.278 36 E C 0.202 176.253 176.600 -0.915 0.000 1.049 36 E CA 0.228 56.316 56.400 -0.520 0.000 0.876 36 E CB 0.845 30.398 29.700 -0.246 0.000 1.035 36 E HN 0.727 nan 8.360 nan 0.000 0.419 37 K N 3.748 123.804 120.400 -0.572 0.000 2.356 37 K HA 0.064 4.384 4.320 0.000 0.000 0.195 37 K C 0.356 176.863 176.600 -0.154 0.000 1.037 37 K CA 0.368 56.425 56.287 -0.383 0.000 1.014 37 K CB 0.110 32.550 32.500 -0.099 0.000 0.815 37 K HN 0.390 nan 8.250 nan 0.000 0.507 38 K N 0.304 120.636 120.400 -0.113 0.000 2.139 38 K HA 0.172 4.492 4.320 0.000 0.000 0.243 38 K C -1.084 175.562 176.600 0.078 0.000 0.983 38 K CA -0.873 55.412 56.287 -0.002 0.000 0.890 38 K CB 1.003 33.502 32.500 -0.002 0.000 1.090 38 K HN -0.262 nan 8.250 nan 0.000 0.445 39 Y N 1.529 121.809 120.300 -0.033 0.000 2.342 39 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 39 Y C -1.383 174.509 175.900 -0.014 0.000 0.965 39 Y CA -1.572 56.520 58.100 -0.014 0.000 1.159 39 Y CB 0.968 39.436 38.460 0.014 0.000 1.157 39 Y HN 0.339 nan 8.280 nan 0.000 0.486 40 V N 6.568 126.610 119.914 0.213 0.000 2.380 40 V HA 0.423 4.543 4.120 0.000 0.000 0.268 40 V C 0.189 176.271 176.094 -0.021 0.000 1.008 40 V CA -1.092 61.175 62.300 -0.055 0.000 0.823 40 V CB 0.563 32.367 31.823 -0.032 0.000 1.053 40 V HN 0.992 nan 8.190 nan 0.000 0.446 41 A N 3.589 126.280 122.820 -0.215 0.000 2.572 41 A HA 0.297 4.618 4.320 0.000 0.000 0.256 41 A C 1.092 178.628 177.584 -0.079 0.000 1.041 41 A CA 0.723 52.760 52.037 -0.001 0.000 0.790 41 A CB -0.338 18.602 19.000 -0.099 0.000 0.947 41 A HN 1.021 nan 8.150 nan 0.000 0.518 42 T N 2.006 116.591 114.554 0.051 0.000 2.928 42 T HA 0.420 4.771 4.350 0.000 0.000 0.305 42 T C 0.038 174.733 174.700 -0.009 0.000 1.035 42 T CA -0.342 61.766 62.100 0.012 0.000 1.145 42 T CB 0.157 69.064 68.868 0.066 0.000 0.963 42 T HN 0.387 nan 8.240 nan 0.000 0.545 43 L N 3.660 124.851 121.223 -0.053 0.000 2.292 43 L HA 0.518 4.858 4.340 0.000 0.000 0.284 43 L C 1.736 178.657 176.870 0.085 0.000 1.065 43 L CA 0.197 55.031 54.840 -0.009 0.000 0.806 43 L CB 0.564 42.581 42.059 -0.069 0.000 1.175 43 L HN 1.112 nan 8.230 nan 0.000 0.431 44 G N 3.047 111.968 108.800 0.201 0.000 4.011 44 G HA2 -0.338 3.622 3.960 0.000 0.000 0.348 44 G HA3 -0.338 3.622 3.960 0.000 0.000 0.348 44 G C 0.046 175.030 174.900 0.140 0.000 1.310 44 G CA 0.620 45.883 45.100 0.271 0.000 1.056 44 G HN 0.782 nan 8.290 nan 0.000 0.728 45 V N 1.102 120.948 119.914 -0.113 0.000 2.739 45 V HA 0.591 4.711 4.120 0.000 0.000 0.293 45 V C -1.268 174.673 176.094 -0.255 0.000 1.199 45 V CA -0.252 61.882 62.300 -0.277 0.000 0.931 45 V CB 1.630 32.991 31.823 -0.769 0.000 1.052 45 V HN 0.677 nan 8.190 nan 0.000 0.441 46 E N 4.341 124.436 120.200 -0.176 0.000 2.156 46 E HA 0.513 4.863 4.350 0.000 0.000 0.279 46 E C -1.006 175.381 176.600 -0.355 0.000 0.965 46 E CA -0.474 55.843 56.400 -0.137 0.000 0.789 46 E CB 2.510 32.288 29.700 0.129 0.000 1.098 46 E HN 0.533 nan 8.360 nan 0.000 0.397 47 V N 5.778 125.481 119.914 -0.351 0.000 2.334 47 V HA 0.285 4.405 4.120 0.000 0.000 0.281 47 V C -1.314 174.710 176.094 -0.117 0.000 1.016 47 V CA -0.404 61.604 62.300 -0.487 0.000 0.832 47 V CB 0.386 31.653 31.823 -0.927 0.000 0.999 47 V HN 0.700 nan 8.190 nan 0.000 0.439 48 H N 7.262 126.251 119.070 -0.135 0.000 2.495 48 H HA 0.579 5.135 4.556 0.000 0.000 0.348 48 H C -2.660 172.636 175.328 -0.053 0.000 1.113 48 H CA -2.806 53.189 56.048 -0.088 0.000 1.195 48 H CB 1.994 31.720 29.762 -0.060 0.000 1.521 48 H HN 0.451 nan 8.280 nan 0.000 0.509 49 P HA 0.110 nan 4.420 nan 0.000 0.287 49 P C -0.695 176.562 177.300 -0.071 0.000 1.281 49 P CA -0.188 62.910 63.100 -0.004 0.000 0.781 49 P CB 1.264 32.942 31.700 -0.036 0.000 0.903 50 L N 4.397 125.549 121.223 -0.119 0.000 2.305 50 L HA 0.438 4.778 4.340 0.000 0.000 0.284 50 L C 0.206 176.713 176.870 -0.605 0.000 1.013 50 L CA -1.081 53.530 54.840 -0.382 0.000 0.819 50 L CB 2.042 43.825 42.059 -0.461 0.000 1.227 50 L HN 0.210 nan 8.230 nan 0.000 0.417 51 V N 0.480 119.957 119.914 -0.728 0.000 2.378 51 V HA 0.598 4.718 4.120 0.000 0.000 0.288 51 V C -0.678 174.873 176.094 -0.904 0.000 1.016 51 V CA -0.558 61.318 62.300 -0.708 0.000 0.840 51 V CB 0.941 32.488 31.823 -0.461 0.000 0.994 51 V HN 0.435 nan 8.190 nan 0.000 0.431 52 F N 3.447 123.177 119.950 -0.366 0.000 2.492 52 F HA 0.677 5.204 4.527 0.000 0.000 0.327 52 F C 0.709 176.276 175.800 -0.389 0.000 1.079 52 F CA -0.771 56.956 58.000 -0.455 0.000 0.967 52 F CB 1.481 39.936 39.000 -0.908 0.000 1.169 52 F HN 0.567 nan 8.300 nan 0.000 0.472 53 H N -0.151 118.930 119.070 0.019 0.000 2.479 53 H HA 0.538 5.095 4.556 0.000 0.000 0.335 53 H C -0.151 175.292 175.328 0.192 0.000 1.142 53 H CA -0.828 55.271 56.048 0.084 0.000 1.234 53 H CB 1.982 31.776 29.762 0.052 0.000 1.503 53 H HN 0.726 nan 8.280 nan 0.000 0.510 54 T N -1.514 113.256 114.554 0.361 0.000 2.870 54 T HA 0.021 4.371 4.350 0.000 0.000 0.277 54 T C 1.311 176.147 174.700 0.226 0.000 1.000 54 T CA -0.891 61.432 62.100 0.371 0.000 0.982 54 T CB 0.859 69.941 68.868 0.357 0.000 1.249 54 T HN 0.695 nan 8.240 nan 0.000 0.589 55 N N 0.159 118.962 118.700 0.171 0.000 2.520 55 N HA -0.106 4.634 4.740 0.000 0.000 0.185 55 N C 0.895 176.460 175.510 0.092 0.000 1.068 55 N CA 0.582 53.698 53.050 0.110 0.000 0.911 55 N CB -0.404 38.130 38.487 0.078 0.000 0.961 55 N HN 0.653 nan 8.380 nan 0.000 0.446 56 R N -0.111 120.454 120.500 0.107 0.000 2.700 56 R HA 0.409 4.749 4.340 0.000 0.000 0.377 56 R C 0.078 176.435 176.300 0.095 0.000 1.130 56 R CA 0.155 56.306 56.100 0.085 0.000 1.055 56 R CB 0.628 30.971 30.300 0.073 0.000 1.387 56 R HN 0.284 nan 8.270 nan 0.000 0.580 57 G N 2.095 110.965 108.800 0.116 0.000 2.570 57 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 57 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 57 G C -3.132 171.860 174.900 0.152 0.000 1.257 57 G CA -1.263 43.908 45.100 0.118 0.000 0.846 57 G HN -0.056 nan 8.290 nan 0.000 0.627 58 P HA 0.605 nan 4.420 nan 0.000 0.279 58 P C -0.557 176.722 177.300 -0.035 0.000 1.239 58 P CA -0.347 62.773 63.100 0.034 0.000 0.789 58 P CB 1.773 33.453 31.700 -0.033 0.000 0.933 59 I N 1.888 122.429 120.570 -0.049 0.000 2.648 59 I HA 0.491 4.661 4.170 0.000 0.000 0.304 59 I C -0.304 175.699 176.117 -0.190 0.000 1.009 59 I CA -1.227 60.035 61.300 -0.065 0.000 1.114 59 I CB 1.794 39.858 38.000 0.106 0.000 1.293 59 I HN 0.229 nan 8.210 nan 0.000 0.449 60 K N 5.867 126.099 120.400 -0.279 0.000 2.502 60 K HA 0.423 4.743 4.320 0.000 0.000 0.254 60 K C -1.956 174.492 176.600 -0.254 0.000 0.947 60 K CA -0.380 55.753 56.287 -0.256 0.000 0.834 60 K CB 0.715 33.083 32.500 -0.219 0.000 1.112 60 K HN 0.424 nan 8.250 nan 0.000 0.427 61 F N 3.185 123.128 119.950 -0.012 0.000 2.313 61 F HA 0.278 4.805 4.527 0.000 0.000 0.369 61 F C 0.103 175.957 175.800 0.090 0.000 1.109 61 F CA -0.734 57.347 58.000 0.134 0.000 1.132 61 F CB 0.865 40.021 39.000 0.259 0.000 1.291 61 F HN 0.492 nan 8.300 nan 0.000 0.496 62 N N 2.517 121.372 118.700 0.259 0.000 2.498 62 N HA 0.135 4.875 4.740 0.000 0.000 0.277 62 N C -0.692 175.034 175.510 0.359 0.000 1.208 62 N CA -0.084 53.108 53.050 0.236 0.000 1.029 62 N CB 0.395 39.023 38.487 0.234 0.000 1.403 62 N HN 0.201 nan 8.380 nan 0.000 0.500 63 V N 2.190 122.253 119.914 0.249 0.000 2.521 63 V HA -0.024 4.096 4.120 0.000 0.000 0.286 63 V C 0.044 176.223 176.094 0.141 0.000 1.034 63 V CA -0.130 62.318 62.300 0.245 0.000 1.045 63 V CB 0.212 32.127 31.823 0.153 0.000 0.974 63 V HN 0.671 nan 8.190 nan 0.000 0.480 64 W N 3.255 124.562 121.300 0.011 0.000 1.818 64 W HA 0.327 4.987 4.660 0.000 0.000 0.334 64 W C 0.447 176.939 176.519 -0.047 0.000 0.753 64 W CA -1.235 56.092 57.345 -0.029 0.000 1.826 64 W CB 0.032 29.519 29.460 0.045 0.000 2.001 64 W HN 0.634 nan 8.180 nan 0.000 0.324 65 D N 1.809 122.195 120.400 -0.022 0.000 2.426 65 D HA -0.004 4.637 4.640 0.000 0.000 0.261 65 D C 0.791 177.104 176.300 0.022 0.000 1.245 65 D CA 0.698 54.681 54.000 -0.028 0.000 0.917 65 D CB 0.807 41.520 40.800 -0.145 0.000 1.123 65 D HN 0.192 nan 8.370 nan 0.000 0.508 66 T N 0.786 115.406 114.554 0.110 0.000 2.884 66 T HA 0.722 5.072 4.350 0.000 0.000 0.277 66 T C 0.147 174.960 174.700 0.189 0.000 0.976 66 T CA -0.869 61.350 62.100 0.198 0.000 0.956 66 T CB 1.323 70.425 68.868 0.391 0.000 1.113 66 T HN 0.421 nan 8.240 nan 0.000 0.554 67 A N -0.254 122.743 122.820 0.296 0.000 2.309 67 A HA 0.674 4.994 4.320 0.000 0.000 0.298 67 A C 1.252 179.078 177.584 0.402 0.000 1.165 67 A CA -0.262 51.964 52.037 0.316 0.000 0.821 67 A CB 0.388 19.602 19.000 0.358 0.000 1.102 67 A HN 1.116 nan 8.150 nan 0.000 0.500 68 G N 1.349 110.368 108.800 0.364 0.000 2.559 68 G HA2 0.219 4.179 3.960 0.000 0.000 0.209 68 G HA3 0.219 4.179 3.960 0.000 0.000 0.209 68 G C 0.578 175.767 174.900 0.480 0.000 1.151 68 G CA -0.270 45.107 45.100 0.462 0.000 0.824 68 G HN 0.611 nan 8.290 nan 0.000 0.543 69 L N 1.732 123.194 121.223 0.399 0.000 2.559 69 L HA 0.028 4.368 4.340 0.000 0.000 0.274 69 L C 1.852 178.831 176.870 0.182 0.000 1.205 69 L CA -0.316 54.701 54.840 0.294 0.000 0.907 69 L CB 0.842 43.111 42.059 0.352 0.000 1.153 69 L HN 0.226 nan 8.230 nan 0.000 0.490 70 E N 3.539 123.788 120.200 0.081 0.000 2.130 70 E HA -0.218 4.133 4.350 0.000 0.000 0.196 70 E C 1.677 178.234 176.600 -0.072 0.000 0.998 70 E CA 1.591 57.995 56.400 0.006 0.000 0.806 70 E CB 0.235 29.917 29.700 -0.030 0.000 0.738 70 E HN 0.571 nan 8.360 nan 0.000 0.459 71 K N -0.711 119.555 120.400 -0.224 0.000 2.057 71 K HA -0.134 4.186 4.320 0.000 0.000 0.207 71 K C 1.420 177.781 176.600 -0.399 0.000 1.049 71 K CA 1.330 57.351 56.287 -0.443 0.000 0.931 71 K CB -0.150 31.852 32.500 -0.829 0.000 0.714 71 K HN 0.105 nan 8.250 nan 0.000 0.440 72 F N -0.158 119.845 119.950 0.089 0.000 2.668 72 F HA 0.229 4.756 4.527 0.000 0.000 0.297 72 F C 1.742 177.625 175.800 0.139 0.000 1.124 72 F CA -0.398 57.663 58.000 0.101 0.000 1.353 72 F CB -0.420 38.641 39.000 0.101 0.000 0.992 72 F HN 0.013 nan 8.300 nan 0.000 0.524 73 G N 0.819 109.747 108.800 0.213 0.000 2.553 73 G HA2 0.072 4.032 3.960 0.000 0.000 0.218 73 G HA3 0.072 4.032 3.960 0.000 0.000 0.218 73 G C 1.528 176.559 174.900 0.220 0.000 1.195 73 G CA 1.129 46.351 45.100 0.203 0.000 0.779 73 G HN 0.745 nan 8.290 nan 0.000 0.577 74 G N -0.384 108.509 108.800 0.156 0.000 2.552 74 G HA2 -0.241 3.720 3.960 0.000 0.000 0.267 74 G HA3 -0.241 3.720 3.960 0.000 0.000 0.267 74 G C 0.402 175.285 174.900 -0.029 0.000 1.174 74 G CA 0.090 45.281 45.100 0.152 0.000 0.955 74 G HN 0.915 nan 8.290 nan 0.000 0.546 75 L N 1.851 122.928 121.223 -0.243 0.000 3.029 75 L HA 0.376 4.716 4.340 0.000 0.000 0.231 75 L C 1.935 178.282 176.870 -0.873 0.000 1.327 75 L CA -0.517 54.007 54.840 -0.526 0.000 1.166 75 L CB 0.251 42.025 42.059 -0.475 0.000 1.532 75 L HN 0.492 nan 8.230 nan 0.000 0.473 76 R N 1.621 121.821 120.500 -0.501 0.000 2.602 76 R HA -0.291 4.049 4.340 0.000 0.000 0.188 76 R C 1.763 177.612 176.300 -0.752 0.000 0.919 76 R CA 2.541 58.392 56.100 -0.415 0.000 0.669 76 R CB -0.874 29.296 30.300 -0.217 0.000 0.785 76 R HN 0.621 nan 8.270 nan 0.000 0.392 77 D N -0.540 119.489 120.400 -0.619 0.000 2.378 77 D HA -0.051 4.589 4.640 0.000 0.000 0.222 77 D C 1.604 177.573 176.300 -0.551 0.000 0.980 77 D CA 1.304 54.869 54.000 -0.724 0.000 0.907 77 D CB -0.654 40.003 40.800 -0.239 0.000 0.899 77 D HN 0.543 nan 8.370 nan 0.000 0.527 78 G N -0.177 108.315 108.800 -0.512 0.000 2.448 78 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 78 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 78 G C 0.985 175.784 174.900 -0.169 0.000 1.135 78 G CA 0.154 45.069 45.100 -0.308 0.000 0.784 78 G HN 0.209 nan 8.290 nan 0.000 0.543 79 Y N -0.252 119.940 120.300 -0.179 0.000 2.457 79 Y HA 0.118 4.669 4.550 0.000 0.000 0.292 79 Y C 2.118 177.956 175.900 -0.103 0.000 1.125 79 Y CA -0.671 57.393 58.100 -0.059 0.000 1.254 79 Y CB -0.484 38.084 38.460 0.180 0.000 1.012 79 Y HN 0.228 nan 8.280 nan 0.000 0.555 80 Y N -0.277 120.040 120.300 0.029 0.000 2.516 80 Y HA 0.057 4.607 4.550 0.000 0.000 0.291 80 Y C 1.186 177.024 175.900 -0.105 0.000 1.131 80 Y CA -0.875 57.203 58.100 -0.036 0.000 1.281 80 Y CB -0.912 37.557 38.460 0.016 0.000 1.013 80 Y HN -0.054 nan 8.280 nan 0.000 0.554 81 I N 1.611 122.196 120.570 0.025 0.000 2.710 81 I HA -0.150 4.020 4.170 0.000 0.000 0.286 81 I C 0.567 176.634 176.117 -0.083 0.000 1.181 81 I CA 0.621 61.910 61.300 -0.018 0.000 1.430 81 I CB 0.266 38.254 38.000 -0.019 0.000 1.367 81 I HN 0.316 nan 8.210 nan 0.000 0.577 82 Q N 2.355 122.131 119.800 -0.041 0.000 2.493 82 Q HA -0.178 4.162 4.340 0.000 0.000 0.278 82 Q C -0.453 175.513 176.000 -0.056 0.000 1.198 82 Q CA 0.428 56.207 55.803 -0.039 0.000 0.880 82 Q CB -1.332 27.382 28.738 -0.040 0.000 1.260 82 Q HN 0.775 nan 8.270 nan 0.000 0.470 83 A N 0.027 122.822 122.820 -0.042 0.000 2.305 83 A HA 0.505 4.826 4.320 0.000 0.000 0.322 83 A C 0.595 178.202 177.584 0.039 0.000 1.187 83 A CA -0.409 51.614 52.037 -0.024 0.000 0.825 83 A CB 1.161 20.137 19.000 -0.040 0.000 1.164 83 A HN 0.212 nan 8.150 nan 0.000 0.498 84 Q N 0.208 120.065 119.800 0.093 0.000 2.204 84 Q HA 0.108 4.448 4.340 0.000 0.000 0.198 84 Q C 0.787 176.816 176.000 0.048 0.000 0.946 84 Q CA 1.663 57.520 55.803 0.090 0.000 0.859 84 Q CB 0.058 28.904 28.738 0.180 0.000 0.946 84 Q HN 0.967 nan 8.270 nan 0.000 0.474 85 C N -3.320 116.036 119.300 0.094 0.000 3.301 85 C HA 0.999 5.459 4.460 0.000 0.000 0.367 85 C C -0.827 174.208 174.990 0.075 0.000 1.980 85 C CA -0.724 58.352 59.018 0.095 0.000 1.349 85 C CB 1.251 29.085 27.740 0.156 0.000 2.412 85 C HN 0.264 nan 8.230 nan 0.000 0.451 86 A N -0.179 122.673 122.820 0.054 0.000 2.597 86 A HA 0.828 5.148 4.320 0.000 0.000 0.292 86 A C -1.663 175.891 177.584 -0.050 0.000 1.057 86 A CA -0.437 51.597 52.037 -0.005 0.000 0.674 86 A CB 0.681 19.653 19.000 -0.048 0.000 1.278 86 A HN 1.048 nan 8.150 nan 0.000 0.416 87 I N 0.921 121.433 120.570 -0.097 0.000 2.647 87 I HA 0.518 4.688 4.170 0.000 0.000 0.295 87 I C -1.028 174.992 176.117 -0.161 0.000 1.078 87 I CA -0.505 60.697 61.300 -0.163 0.000 1.048 87 I CB 2.128 39.981 38.000 -0.246 0.000 1.239 87 I HN 0.521 nan 8.210 nan 0.000 0.421 88 I N 5.770 126.247 120.570 -0.155 0.000 2.465 88 I HA 0.504 4.674 4.170 0.000 0.000 0.291 88 I C -0.657 175.362 176.117 -0.163 0.000 1.014 88 I CA -0.482 60.730 61.300 -0.147 0.000 1.093 88 I CB 2.125 40.102 38.000 -0.038 0.000 1.267 88 I HN 0.491 nan 8.210 nan 0.000 0.431 89 M N 7.364 126.838 119.600 -0.211 0.000 2.464 89 M HA 0.606 5.086 4.480 0.000 0.000 0.308 89 M C -1.670 174.580 176.300 -0.084 0.000 1.127 89 M CA -0.528 54.637 55.300 -0.225 0.000 0.913 89 M CB 2.249 34.660 32.600 -0.315 0.000 1.689 89 M HN 0.553 nan 8.290 nan 0.000 0.445 90 F N 0.044 119.896 119.950 -0.164 0.000 2.675 90 F HA 0.735 5.262 4.527 0.000 0.000 0.324 90 F C -1.306 174.467 175.800 -0.044 0.000 1.106 90 F CA -1.060 56.886 58.000 -0.091 0.000 0.970 90 F CB 0.911 39.869 39.000 -0.070 0.000 1.385 90 F HN 0.362 nan 8.300 nan 0.000 0.489 91 D N 1.080 121.578 120.400 0.164 0.000 2.303 91 D HA 0.267 4.907 4.640 0.000 0.000 0.236 91 D C 0.802 177.212 176.300 0.183 0.000 1.068 91 D CA -0.443 53.590 54.000 0.056 0.000 0.830 91 D CB 2.166 42.999 40.800 0.054 0.000 1.109 91 D HN 0.639 nan 8.370 nan 0.000 0.496 92 V N 1.982 121.943 119.914 0.079 0.000 3.444 92 V HA -0.013 4.107 4.120 0.000 0.000 0.271 92 V C 1.303 177.464 176.094 0.111 0.000 1.188 92 V CA 1.637 64.031 62.300 0.156 0.000 1.168 92 V CB -1.171 30.697 31.823 0.076 0.000 0.810 92 V HN 0.647 nan 8.190 nan 0.000 0.500 93 T N -4.110 110.495 114.554 0.086 0.000 3.044 93 T HA 0.279 4.629 4.350 0.000 0.000 0.260 93 T C 0.762 175.505 174.700 0.073 0.000 1.019 93 T CA 0.578 62.716 62.100 0.064 0.000 0.921 93 T CB 0.244 69.138 68.868 0.043 0.000 1.053 93 T HN 0.456 nan 8.240 nan 0.000 0.533 94 S N 0.607 116.369 115.700 0.103 0.000 2.745 94 S HA 0.407 4.877 4.470 0.000 0.000 0.283 94 S C 0.921 175.595 174.600 0.124 0.000 1.170 94 S CA -0.854 57.406 58.200 0.099 0.000 1.119 94 S CB 0.693 63.950 63.200 0.096 0.000 1.035 94 S HN 0.326 nan 8.310 nan 0.000 0.483 95 R N 2.336 122.884 120.500 0.080 0.000 2.211 95 R HA -0.094 4.246 4.340 0.000 0.000 0.240 95 R C 1.665 178.005 176.300 0.068 0.000 1.144 95 R CA 1.566 57.696 56.100 0.050 0.000 0.992 95 R CB -0.436 29.861 30.300 -0.005 0.000 0.869 95 R HN 0.550 nan 8.270 nan 0.000 0.462 96 V N 0.622 120.586 119.914 0.083 0.000 2.307 96 V HA -0.243 3.877 4.120 0.000 0.000 0.245 96 V C 2.618 178.789 176.094 0.128 0.000 1.045 96 V CA 2.275 64.627 62.300 0.088 0.000 1.024 96 V CB -1.009 30.863 31.823 0.082 0.000 0.651 96 V HN 0.513 nan 8.190 nan 0.000 0.449 97 T N -1.717 112.935 114.554 0.163 0.000 2.778 97 T HA -0.347 4.003 4.350 0.000 0.000 0.269 97 T C 1.803 176.619 174.700 0.193 0.000 1.050 97 T CA 2.257 64.480 62.100 0.204 0.000 1.137 97 T CB -0.699 68.307 68.868 0.229 0.000 0.860 97 T HN 0.612 nan 8.240 nan 0.000 0.468 98 Y N 1.799 122.080 120.300 -0.031 0.000 2.206 98 Y HA 0.112 4.662 4.550 0.000 0.000 0.292 98 Y C 2.717 178.458 175.900 -0.266 0.000 1.123 98 Y CA 1.203 59.083 58.100 -0.367 0.000 1.142 98 Y CB -0.076 38.083 38.460 -0.502 0.000 1.006 98 Y HN 0.078 nan 8.280 nan 0.000 0.518 99 K N 0.402 120.923 120.400 0.201 0.000 2.218 99 K HA -0.215 4.105 4.320 0.000 0.000 0.205 99 K C 0.903 177.521 176.600 0.031 0.000 1.046 99 K CA 1.737 58.089 56.287 0.108 0.000 0.933 99 K CB -0.206 32.320 32.500 0.043 0.000 0.728 99 K HN 0.421 nan 8.250 nan 0.000 0.454 100 N N 0.305 119.029 118.700 0.040 0.000 2.280 100 N HA -0.029 4.712 4.740 0.000 0.000 0.192 100 N C 1.296 176.834 175.510 0.047 0.000 1.109 100 N CA 0.171 53.245 53.050 0.041 0.000 0.855 100 N CB 0.630 39.185 38.487 0.114 0.000 0.974 100 N HN -0.009 nan 8.380 nan 0.000 0.482 101 V N 2.156 121.991 119.914 -0.131 0.000 2.332 101 V HA -0.158 3.962 4.120 0.000 0.000 0.248 101 V C -0.632 175.233 176.094 -0.381 0.000 1.055 101 V CA 1.788 63.917 62.300 -0.285 0.000 1.038 101 V CB -1.367 30.014 31.823 -0.737 0.000 0.651 101 V HN 0.164 nan 8.190 nan 0.000 0.450 102 P HA -0.110 nan 4.420 nan 0.000 0.217 102 P C 1.220 178.543 177.300 0.037 0.000 1.148 102 P CA 1.351 64.261 63.100 -0.316 0.000 0.828 102 P CB -0.117 31.507 31.700 -0.127 0.000 0.783 103 N N -1.552 117.136 118.700 -0.020 0.000 2.092 103 N HA -0.130 4.610 4.740 0.000 0.000 0.189 103 N C 1.693 177.196 175.510 -0.012 0.000 1.040 103 N CA 1.155 54.177 53.050 -0.046 0.000 0.845 103 N CB -1.142 37.248 38.487 -0.162 0.000 1.017 103 N HN 0.261 nan 8.380 nan 0.000 0.426 104 W N 1.178 122.490 121.300 0.019 0.000 2.321 104 W HA -0.204 4.457 4.660 0.000 0.000 0.306 104 W C 2.606 179.150 176.519 0.041 0.000 1.217 104 W CA 1.616 58.987 57.345 0.043 0.000 1.257 104 W CB -0.666 28.807 29.460 0.022 0.000 1.145 104 W HN 0.385 nan 8.180 nan 0.000 0.509 105 H N 0.283 119.470 119.070 0.195 0.000 2.293 105 H HA -0.172 4.384 4.556 0.000 0.000 0.300 105 H C 2.422 177.827 175.328 0.130 0.000 1.082 105 H CA 2.594 58.737 56.048 0.159 0.000 1.308 105 H CB -0.443 29.468 29.762 0.249 0.000 1.375 105 H HN -0.028 nan 8.280 nan 0.000 0.495 106 R N 0.510 121.029 120.500 0.032 0.000 2.171 106 R HA -0.198 4.143 4.340 0.000 0.000 0.232 106 R C 1.746 178.009 176.300 -0.060 0.000 1.116 106 R CA 2.494 58.567 56.100 -0.044 0.000 0.901 106 R CB -0.626 29.699 30.300 0.042 0.000 0.850 106 R HN 0.556 nan 8.270 nan 0.000 0.431 107 D N 0.486 120.896 120.400 0.018 0.000 2.228 107 D HA -0.181 4.459 4.640 0.000 0.000 0.203 107 D C 1.922 178.320 176.300 0.162 0.000 0.988 107 D CA 1.090 55.142 54.000 0.088 0.000 0.864 107 D CB -0.068 40.805 40.800 0.122 0.000 0.928 107 D HN 0.237 nan 8.370 nan 0.000 0.469 108 L N 1.209 122.460 121.223 0.047 0.000 2.044 108 L HA -0.119 4.222 4.340 0.000 0.000 0.205 108 L C 2.382 179.196 176.870 -0.093 0.000 1.075 108 L CA 1.265 56.030 54.840 -0.126 0.000 0.747 108 L CB -0.593 41.296 42.059 -0.283 0.000 0.903 108 L HN -0.021 nan 8.230 nan 0.000 0.435 109 V N -3.125 116.683 119.914 -0.177 0.000 3.380 109 V HA -0.029 4.091 4.120 0.000 0.000 0.268 109 V C 2.393 178.447 176.094 -0.066 0.000 1.168 109 V CA 1.093 63.303 62.300 -0.150 0.000 1.156 109 V CB -1.021 30.635 31.823 -0.279 0.000 0.785 109 V HN 0.419 nan 8.190 nan 0.000 0.487 110 R N -0.072 120.407 120.500 -0.036 0.000 2.127 110 R HA 0.110 4.451 4.340 0.000 0.000 0.217 110 R C 2.134 178.448 176.300 0.025 0.000 1.074 110 R CA 1.193 57.292 56.100 -0.001 0.000 0.991 110 R CB -0.142 30.162 30.300 0.006 0.000 0.895 110 R HN 0.528 nan 8.270 nan 0.000 0.450 111 V N 0.224 120.174 119.914 0.061 0.000 2.278 111 V HA -0.110 4.010 4.120 0.000 0.000 0.238 111 V C 0.969 177.092 176.094 0.048 0.000 1.039 111 V CA 0.928 63.275 62.300 0.077 0.000 1.017 111 V CB 0.092 32.020 31.823 0.175 0.000 0.657 111 V HN 0.274 nan 8.190 nan 0.000 0.462 112 C N 1.652 120.975 119.300 0.039 0.000 2.176 112 C HA 0.331 4.791 4.460 0.000 0.000 0.329 112 C C 1.477 176.468 174.990 0.002 0.000 1.113 112 C CA -0.644 58.384 59.018 0.017 0.000 1.562 112 C CB -0.922 26.825 27.740 0.011 0.000 2.040 112 C HN 0.561 nan 8.230 nan 0.000 0.460 113 E N 1.266 121.470 120.200 0.006 0.000 2.511 113 E HA -0.028 4.323 4.350 0.000 0.000 0.196 113 E C 0.617 177.225 176.600 0.015 0.000 1.066 113 E CA 0.386 56.788 56.400 0.004 0.000 0.871 113 E CB 0.156 29.860 29.700 0.007 0.000 0.863 113 E HN 0.669 nan 8.360 nan 0.000 0.520 114 N N 1.169 119.881 118.700 0.019 0.000 2.793 114 N HA 0.147 4.887 4.740 0.000 0.000 0.251 114 N C -1.536 173.992 175.510 0.030 0.000 1.308 114 N CA -0.112 52.955 53.050 0.028 0.000 0.781 114 N CB 0.621 39.122 38.487 0.024 0.000 1.439 114 N HN 0.045 nan 8.380 nan 0.000 0.562 115 I N -0.897 119.698 120.570 0.042 0.000 2.827 115 I HA 0.615 4.786 4.170 0.000 0.000 0.298 115 I C -2.841 173.327 176.117 0.085 0.000 1.235 115 I CA -2.403 58.925 61.300 0.046 0.000 1.021 115 I CB 2.138 40.159 38.000 0.034 0.000 1.259 115 I HN 0.041 nan 8.210 nan 0.000 0.427 116 P HA 0.316 nan 4.420 nan 0.000 0.262 116 P C -0.923 176.518 177.300 0.236 0.000 1.199 116 P CA 0.535 63.768 63.100 0.221 0.000 0.763 116 P CB 0.268 32.069 31.700 0.169 0.000 0.790 117 I N 3.288 123.990 120.570 0.219 0.000 2.465 117 I HA 0.328 4.498 4.170 0.000 0.000 0.291 117 I C -0.178 175.889 176.117 -0.084 0.000 1.014 117 I CA -1.117 60.231 61.300 0.079 0.000 1.093 117 I CB 2.197 40.247 38.000 0.084 0.000 1.267 117 I HN -0.024 nan 8.210 nan 0.000 0.431 118 V N 6.164 125.989 119.914 -0.147 0.000 2.630 118 V HA 0.462 4.582 4.120 0.000 0.000 0.305 118 V C -0.534 175.434 176.094 -0.211 0.000 1.046 118 V CA -0.763 61.357 62.300 -0.300 0.000 0.934 118 V CB 2.284 33.930 31.823 -0.296 0.000 1.003 118 V HN 0.431 nan 8.190 nan 0.000 0.451 119 L N 4.248 125.338 121.223 -0.221 0.000 2.349 119 L HA 0.701 5.041 4.340 0.000 0.000 0.278 119 L C -0.651 176.078 176.870 -0.235 0.000 0.996 119 L CA 0.168 54.949 54.840 -0.098 0.000 0.825 119 L CB 1.065 43.170 42.059 0.076 0.000 1.243 119 L HN 0.790 nan 8.230 nan 0.000 0.412 120 C N 2.881 121.999 119.300 -0.303 0.000 2.493 120 C HA 0.900 5.360 4.460 0.000 0.000 0.326 120 C C 0.613 175.143 174.990 -0.766 0.000 1.200 120 C CA -0.711 57.984 59.018 -0.538 0.000 1.739 120 C CB 1.319 28.733 27.740 -0.543 0.000 2.300 120 C HN 0.992 nan 8.230 nan 0.000 0.500 121 G N 2.297 110.609 108.800 -0.813 0.000 2.660 121 G HA2 0.425 4.385 3.960 0.000 0.000 0.305 121 G HA3 0.425 4.385 3.960 0.000 0.000 0.305 121 G C -0.787 173.804 174.900 -0.515 0.000 1.329 121 G CA -0.064 44.432 45.100 -1.007 0.000 1.000 121 G HN 0.681 nan 8.290 nan 0.000 0.514 122 N N 1.169 119.603 118.700 -0.444 0.000 2.463 122 N HA 0.332 5.072 4.740 0.000 0.000 0.270 122 N C 0.534 175.966 175.510 -0.130 0.000 1.205 122 N CA -0.382 52.530 53.050 -0.230 0.000 0.974 122 N CB 0.742 39.118 38.487 -0.185 0.000 1.197 122 N HN 0.444 nan 8.380 nan 0.000 0.504 123 K N -0.689 119.677 120.400 -0.056 0.000 3.251 123 K HA -0.122 4.198 4.320 0.000 0.000 0.282 123 K C 0.654 177.223 176.600 -0.052 0.000 1.201 123 K CA 0.787 57.057 56.287 -0.028 0.000 0.827 123 K CB -2.263 30.233 32.500 -0.008 0.000 1.286 123 K HN 0.390 nan 8.250 nan 0.000 0.503 124 V N -1.576 118.284 119.914 -0.090 0.000 3.444 124 V HA -0.136 3.984 4.120 0.000 0.000 0.271 124 V C 1.733 177.745 176.094 -0.137 0.000 1.188 124 V CA 1.687 63.908 62.300 -0.132 0.000 1.168 124 V CB -0.304 31.380 31.823 -0.232 0.000 0.810 124 V HN 0.449 nan 8.190 nan 0.000 0.500 125 D N 0.730 121.075 120.400 -0.091 0.000 2.289 125 D HA -0.008 4.632 4.640 0.000 0.000 0.207 125 D C 0.916 177.187 176.300 -0.050 0.000 0.966 125 D CA 0.063 54.019 54.000 -0.073 0.000 0.868 125 D CB -0.024 40.739 40.800 -0.060 0.000 0.943 125 D HN 0.539 nan 8.370 nan 0.000 0.514 126 I N 1.719 122.267 120.570 -0.036 0.000 2.505 126 I HA -0.038 4.133 4.170 0.000 0.000 0.287 126 I C 1.479 177.585 176.117 -0.017 0.000 1.104 126 I CA -0.475 60.815 61.300 -0.017 0.000 1.387 126 I CB 1.085 39.085 38.000 -0.001 0.000 1.404 126 I HN -0.262 nan 8.210 nan 0.000 0.528 127 K N 3.766 124.158 120.400 -0.013 0.000 2.052 127 K HA -0.237 4.083 4.320 0.000 0.000 0.215 127 K C 0.808 177.405 176.600 -0.006 0.000 1.053 127 K CA 1.598 57.879 56.287 -0.011 0.000 0.934 127 K CB -0.258 32.239 32.500 -0.005 0.000 0.717 127 K HN 0.545 nan 8.250 nan 0.000 0.450 128 D N 0.769 121.170 120.400 0.001 0.000 2.688 128 D HA -0.020 4.620 4.640 0.000 0.000 0.228 128 D C -0.571 175.735 176.300 0.009 0.000 1.116 128 D CA -0.038 53.965 54.000 0.006 0.000 1.023 128 D CB -0.343 40.463 40.800 0.010 0.000 1.100 128 D HN 0.030 nan 8.370 nan 0.000 0.487 129 R N 1.794 122.297 120.500 0.006 0.000 2.538 129 R HA -0.016 4.325 4.340 0.000 0.000 0.282 129 R C 0.784 177.097 176.300 0.022 0.000 1.009 129 R CA 0.123 56.231 56.100 0.014 0.000 1.063 129 R CB 0.614 30.920 30.300 0.009 0.000 0.945 129 R HN 0.130 nan 8.270 nan 0.000 0.414 130 K N 2.759 123.181 120.400 0.036 0.000 2.240 130 K HA 0.076 4.396 4.320 0.000 0.000 0.202 130 K C 0.480 177.099 176.600 0.032 0.000 1.053 130 K CA 0.620 56.926 56.287 0.032 0.000 0.973 130 K CB 0.285 32.808 32.500 0.039 0.000 0.924 130 K HN 0.369 nan 8.250 nan 0.000 0.477 131 V N 4.972 124.928 119.914 0.071 0.000 2.149 131 V HA 0.049 4.170 4.120 0.000 0.000 0.245 131 V C 0.231 176.366 176.094 0.069 0.000 1.349 131 V CA -0.439 61.905 62.300 0.074 0.000 1.289 131 V CB -0.596 31.360 31.823 0.223 0.000 1.401 131 V HN 0.059 nan 8.190 nan 0.000 0.501 132 K N 2.852 123.261 120.400 0.016 0.000 2.504 132 K HA 0.046 4.366 4.320 0.000 0.000 0.278 132 K C 1.514 178.130 176.600 0.027 0.000 1.025 132 K CA 0.601 56.897 56.287 0.015 0.000 1.093 132 K CB 0.601 33.096 32.500 -0.008 0.000 0.873 132 K HN 0.606 nan 8.250 nan 0.000 0.483 133 A N 4.724 127.573 122.820 0.049 0.000 2.032 133 A HA -0.220 4.100 4.320 0.000 0.000 0.221 133 A C 1.512 179.111 177.584 0.026 0.000 1.165 133 A CA 1.802 53.878 52.037 0.065 0.000 0.645 133 A CB -0.396 18.649 19.000 0.075 0.000 0.807 133 A HN 0.762 nan 8.150 nan 0.000 0.453 134 K N -0.732 119.672 120.400 0.007 0.000 2.591 134 K HA 0.157 4.477 4.320 0.000 0.000 0.197 134 K C 0.744 177.326 176.600 -0.031 0.000 1.026 134 K CA 1.042 57.323 56.287 -0.009 0.000 1.127 134 K CB -0.079 32.415 32.500 -0.009 0.000 0.871 134 K HN 0.188 nan 8.250 nan 0.000 0.507 135 S N 0.684 116.358 115.700 -0.044 0.000 2.900 135 S HA 0.307 4.777 4.470 0.000 0.000 0.253 135 S C -0.085 174.459 174.600 -0.093 0.000 1.029 135 S CA -0.731 57.413 58.200 -0.092 0.000 1.096 135 S CB 0.225 63.337 63.200 -0.146 0.000 1.067 135 S HN 0.304 nan 8.310 nan 0.000 0.610 136 I N 3.142 123.710 120.570 -0.003 0.000 2.276 136 I HA 0.246 4.417 4.170 0.000 0.000 0.290 136 I C 0.470 176.650 176.117 0.106 0.000 1.109 136 I CA -0.313 61.060 61.300 0.121 0.000 1.229 136 I CB 1.188 39.171 38.000 -0.027 0.000 1.452 136 I HN 0.183 nan 8.210 nan 0.000 0.497 137 V N 1.624 121.623 119.914 0.141 0.000 3.111 137 V HA 0.149 4.269 4.120 0.000 0.000 0.343 137 V C 1.001 177.088 176.094 -0.012 0.000 1.417 137 V CA -0.154 62.132 62.300 -0.023 0.000 1.142 137 V CB -0.367 31.416 31.823 -0.066 0.000 1.114 137 V HN 0.576 nan 8.190 nan 0.000 0.520 138 F N 3.034 123.004 119.950 0.034 0.000 2.146 138 F HA -0.054 4.473 4.527 0.000 0.000 0.298 138 F C 2.532 178.278 175.800 -0.091 0.000 1.096 138 F CA 2.312 60.292 58.000 -0.032 0.000 1.275 138 F CB -0.091 38.866 39.000 -0.072 0.000 1.008 138 F HN 0.519 nan 8.300 nan 0.000 0.480 139 H N -0.003 118.962 119.070 -0.176 0.000 2.546 139 H HA 0.039 4.595 4.556 0.000 0.000 0.277 139 H C 1.961 177.134 175.328 -0.258 0.000 1.004 139 H CA 0.733 56.630 56.048 -0.252 0.000 1.231 139 H CB -0.766 28.947 29.762 -0.080 0.000 1.382 139 H HN 0.314 nan 8.280 nan 0.000 0.580 140 R N 1.386 121.501 120.500 -0.641 0.000 2.127 140 R HA -0.095 4.245 4.340 0.000 0.000 0.228 140 R C 2.135 178.256 176.300 -0.299 0.000 1.125 140 R CA 1.776 57.601 56.100 -0.458 0.000 0.904 140 R CB -0.146 29.929 30.300 -0.374 0.000 0.831 140 R HN 0.371 nan 8.270 nan 0.000 0.431 141 K N 0.586 120.807 120.400 -0.299 0.000 2.439 141 K HA -0.012 4.308 4.320 0.000 0.000 0.197 141 K C 1.298 177.751 176.600 -0.245 0.000 1.041 141 K CA 0.538 56.687 56.287 -0.230 0.000 0.970 141 K CB 0.210 32.591 32.500 -0.199 0.000 0.773 141 K HN 0.011 nan 8.250 nan 0.000 0.479 142 K N 0.890 121.077 120.400 -0.356 0.000 2.387 142 K HA 0.072 4.392 4.320 0.000 0.000 0.198 142 K C -0.245 176.260 176.600 -0.158 0.000 1.022 142 K CA -0.031 56.061 56.287 -0.325 0.000 1.128 142 K CB -0.000 32.099 32.500 -0.667 0.000 0.853 142 K HN 0.076 nan 8.250 nan 0.000 0.523 143 N N 1.267 119.893 118.700 -0.124 0.000 2.705 143 N HA -0.212 4.528 4.740 0.000 0.000 0.255 143 N C -0.615 174.901 175.510 0.010 0.000 1.008 143 N CA 0.767 53.794 53.050 -0.037 0.000 0.742 143 N CB -1.643 36.843 38.487 -0.002 0.000 0.906 143 N HN 0.273 nan 8.380 nan 0.000 0.541 144 L N -0.789 120.430 121.223 -0.005 0.000 2.298 144 L HA 0.543 4.883 4.340 0.000 0.000 0.268 144 L C 0.668 177.519 176.870 -0.031 0.000 1.010 144 L CA -0.992 53.851 54.840 0.005 0.000 0.812 144 L CB 1.180 43.251 42.059 0.020 0.000 1.331 144 L HN 0.045 nan 8.230 nan 0.000 0.450 145 Q N 0.301 119.924 119.800 -0.296 0.000 2.306 145 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 145 Q C -1.775 173.917 176.000 -0.513 0.000 1.022 145 Q CA -0.348 55.125 55.803 -0.549 0.000 0.853 145 Q CB 1.776 29.634 28.738 -1.467 0.000 1.327 145 Q HN 0.378 nan 8.270 nan 0.000 0.449 146 Y N 2.672 122.543 120.300 -0.716 0.000 2.477 146 Y HA 0.625 5.176 4.550 0.000 0.000 0.347 146 Y C -1.880 173.586 175.900 -0.722 0.000 0.981 146 Y CA -0.651 57.035 58.100 -0.691 0.000 1.033 146 Y CB 1.312 39.187 38.460 -0.975 0.000 1.245 146 Y HN 0.756 nan 8.280 nan 0.000 0.455 147 Y N 1.611 121.220 120.300 -1.151 0.000 2.705 147 Y HA 0.375 4.925 4.550 0.000 0.000 0.332 147 Y C -0.826 174.455 175.900 -1.032 0.000 1.157 147 Y CA -1.156 56.469 58.100 -0.791 0.000 1.091 147 Y CB 1.611 39.800 38.460 -0.450 0.000 1.301 147 Y HN 0.512 nan 8.280 nan 0.000 0.488 148 D N 1.495 121.788 120.400 -0.178 0.000 2.607 148 D HA 0.266 4.906 4.640 0.000 0.000 0.318 148 D C -0.571 175.737 176.300 0.012 0.000 1.212 148 D CA -0.137 53.786 54.000 -0.128 0.000 0.861 148 D CB -0.134 40.680 40.800 0.024 0.000 1.064 148 D HN 0.472 nan 8.370 nan 0.000 0.500 149 I N -1.895 118.628 120.570 -0.079 0.000 3.138 149 I HA 0.498 4.668 4.170 0.000 0.000 0.288 149 I C 0.103 176.248 176.117 0.047 0.000 1.148 149 I CA -0.384 60.943 61.300 0.046 0.000 1.315 149 I CB 1.351 39.311 38.000 -0.068 0.000 1.426 149 I HN 0.032 nan 8.210 nan 0.000 0.615 150 S N 2.319 118.127 115.700 0.179 0.000 2.571 150 S HA 0.584 5.055 4.470 0.000 0.000 0.238 150 S C 0.444 175.180 174.600 0.226 0.000 1.153 150 S CA -0.122 58.158 58.200 0.133 0.000 1.141 150 S CB 1.061 64.312 63.200 0.084 0.000 1.133 150 S HN 0.948 nan 8.310 nan 0.000 0.464 151 A N 4.275 127.271 122.820 0.293 0.000 2.131 151 A HA -0.056 4.265 4.320 0.000 0.000 0.220 151 A C 1.931 179.635 177.584 0.201 0.000 1.158 151 A CA 1.652 53.950 52.037 0.435 0.000 0.665 151 A CB -0.264 19.045 19.000 0.514 0.000 0.795 151 A HN 0.752 nan 8.150 nan 0.000 0.460 152 K N -1.266 119.114 120.400 -0.033 0.000 2.202 152 K HA 0.080 4.400 4.320 0.000 0.000 0.201 152 K C 1.691 178.096 176.600 -0.325 0.000 1.051 152 K CA 1.069 57.070 56.287 -0.478 0.000 0.977 152 K CB 0.154 32.253 32.500 -0.669 0.000 0.792 152 K HN 0.386 nan 8.250 nan 0.000 0.469 153 S N 0.490 116.100 115.700 -0.150 0.000 2.492 153 S HA 0.087 4.557 4.470 0.000 0.000 0.218 153 S C -0.128 174.417 174.600 -0.091 0.000 1.016 153 S CA 0.322 58.458 58.200 -0.106 0.000 0.916 153 S CB 0.132 63.318 63.200 -0.024 0.000 0.791 153 S HN 0.455 nan 8.310 nan 0.000 0.513 154 N N -0.808 117.874 118.700 -0.030 0.000 2.952 154 N HA -0.188 4.552 4.740 0.000 0.000 0.245 154 N C -0.504 175.100 175.510 0.157 0.000 1.029 154 N CA 0.305 53.336 53.050 -0.032 0.000 0.870 154 N CB -1.956 36.259 38.487 -0.453 0.000 1.121 154 N HN 0.538 nan 8.380 nan 0.000 0.559 155 Y N 2.088 122.426 120.300 0.062 0.000 2.729 155 Y HA -0.006 4.545 4.550 0.000 0.000 0.331 155 Y C 0.780 176.740 175.900 0.099 0.000 1.208 155 Y CA 1.002 59.138 58.100 0.060 0.000 1.521 155 Y CB -0.168 38.309 38.460 0.029 0.000 1.233 155 Y HN 0.262 nan 8.280 nan 0.000 0.539 156 N N 4.409 123.052 118.700 -0.095 0.000 2.725 156 N HA -0.356 4.384 4.740 0.000 0.000 0.251 156 N C 0.521 176.107 175.510 0.127 0.000 1.031 156 N CA 0.639 53.668 53.050 -0.035 0.000 0.720 156 N CB -1.224 37.259 38.487 -0.006 0.000 0.930 156 N HN 0.767 nan 8.380 nan 0.000 0.543 157 F N 0.817 120.800 119.950 0.055 0.000 2.043 157 F HA -0.255 4.273 4.527 0.000 0.000 0.297 157 F C 2.122 178.134 175.800 0.354 0.000 1.121 157 F CA 1.717 59.834 58.000 0.195 0.000 1.199 157 F CB 0.183 39.204 39.000 0.035 0.000 0.968 157 F HN 0.246 nan 8.300 nan 0.000 0.478 158 E N -0.614 119.708 120.200 0.203 0.000 2.452 158 E HA -0.065 4.286 4.350 0.000 0.000 0.197 158 E C 1.767 178.382 176.600 0.025 0.000 1.022 158 E CA -0.043 56.437 56.400 0.133 0.000 0.890 158 E CB 0.024 29.841 29.700 0.194 0.000 0.918 158 E HN 0.423 nan 8.360 nan 0.000 0.496 159 K N 0.949 121.242 120.400 -0.179 0.000 2.113 159 K HA -0.145 4.175 4.320 0.000 0.000 0.208 159 K C -0.837 175.362 176.600 -0.668 0.000 1.047 159 K CA 1.383 57.349 56.287 -0.535 0.000 0.928 159 K CB -0.620 31.313 32.500 -0.946 0.000 0.716 159 K HN 0.067 nan 8.250 nan 0.000 0.446 160 P HA -0.122 nan 4.420 nan 0.000 0.217 160 P C 0.856 177.963 177.300 -0.322 0.000 1.150 160 P CA 1.244 64.084 63.100 -0.433 0.000 0.832 160 P CB 0.052 31.428 31.700 -0.540 0.000 0.787 161 F N -1.297 118.533 119.950 -0.201 0.000 2.149 161 F HA 0.012 4.539 4.527 0.000 0.000 0.294 161 F C 2.425 178.248 175.800 0.038 0.000 1.095 161 F CA 0.743 58.613 58.000 -0.217 0.000 1.276 161 F CB -1.315 37.392 39.000 -0.489 0.000 1.023 161 F HN -0.239 nan 8.300 nan 0.000 0.480 162 L N -1.069 120.238 121.223 0.140 0.000 2.013 162 L HA -0.289 4.051 4.340 0.000 0.000 0.212 162 L C 2.399 179.241 176.870 -0.047 0.000 1.073 162 L CA 1.885 56.538 54.840 -0.312 0.000 0.753 162 L CB -0.414 41.320 42.059 -0.543 0.000 0.890 162 L HN 0.413 nan 8.230 nan 0.000 0.432 163 W N 0.204 121.446 121.300 -0.097 0.000 2.358 163 W HA -0.243 4.417 4.660 0.000 0.000 0.303 163 W C 2.292 178.826 176.519 0.024 0.000 1.208 163 W CA 1.652 59.000 57.345 0.005 0.000 1.274 163 W CB -0.128 29.413 29.460 0.135 0.000 1.138 163 W HN 0.054 nan 8.180 nan 0.000 0.515 164 L N 0.214 121.650 121.223 0.356 0.000 2.141 164 L HA -0.150 4.191 4.340 0.000 0.000 0.209 164 L C 2.690 179.672 176.870 0.187 0.000 1.094 164 L CA 1.064 56.059 54.840 0.257 0.000 0.763 164 L CB -1.244 40.971 42.059 0.260 0.000 0.908 164 L HN 0.090 nan 8.230 nan 0.000 0.437 165 A N 0.462 123.465 122.820 0.305 0.000 1.908 165 A HA -0.236 4.084 4.320 0.000 0.000 0.218 165 A C 2.368 179.986 177.584 0.057 0.000 1.181 165 A CA 1.694 53.925 52.037 0.323 0.000 0.627 165 A CB -0.409 18.838 19.000 0.412 0.000 0.818 165 A HN 0.345 nan 8.150 nan 0.000 0.445 166 R N -0.980 119.468 120.500 -0.087 0.000 2.057 166 R HA -0.058 4.283 4.340 0.000 0.000 0.229 166 R C 2.215 178.370 176.300 -0.242 0.000 1.136 166 R CA 1.454 57.449 56.100 -0.175 0.000 0.952 166 R CB -0.296 29.849 30.300 -0.258 0.000 0.848 166 R HN 0.317 nan 8.270 nan 0.000 0.430 167 K N 0.863 121.023 120.400 -0.400 0.000 2.360 167 K HA -0.079 4.241 4.320 0.000 0.000 0.201 167 K C 1.585 178.036 176.600 -0.249 0.000 1.046 167 K CA 1.143 57.184 56.287 -0.411 0.000 0.940 167 K CB 0.005 32.123 32.500 -0.635 0.000 0.748 167 K HN 0.154 nan 8.250 nan 0.000 0.465 168 L N -0.863 120.218 121.223 -0.237 0.000 2.286 168 L HA 0.046 4.387 4.340 0.000 0.000 0.203 168 L C 1.702 178.463 176.870 -0.181 0.000 1.068 168 L CA 0.057 54.709 54.840 -0.313 0.000 0.811 168 L CB -0.165 41.481 42.059 -0.687 0.000 0.989 168 L HN 0.052 nan 8.230 nan 0.000 0.467 169 I N 0.095 120.611 120.570 -0.090 0.000 2.406 169 I HA 0.007 4.177 4.170 0.000 0.000 0.249 169 I C 1.689 177.796 176.117 -0.017 0.000 1.122 169 I CA 1.562 62.867 61.300 0.008 0.000 1.431 169 I CB -1.219 36.812 38.000 0.052 0.000 1.087 169 I HN 0.458 nan 8.210 nan 0.000 0.424 170 G N 1.268 110.033 108.800 -0.058 0.000 2.148 170 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 170 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 170 G C -0.032 174.838 174.900 -0.050 0.000 0.993 170 G CA 0.201 45.266 45.100 -0.058 0.000 0.661 170 G HN 0.402 nan 8.290 nan 0.000 0.518 171 D N 0.488 120.858 120.400 -0.050 0.000 2.472 171 D HA 0.578 5.219 4.640 0.000 0.000 0.234 171 D C -1.498 174.763 176.300 -0.065 0.000 1.088 171 D CA -2.234 51.742 54.000 -0.040 0.000 0.882 171 D CB 1.353 42.146 40.800 -0.012 0.000 1.037 171 D HN 0.040 nan 8.370 nan 0.000 0.520 172 P HA 0.095 nan 4.420 nan 0.000 0.259 172 P C -0.085 177.179 177.300 -0.061 0.000 1.307 172 P CA 0.485 63.533 63.100 -0.087 0.000 0.768 172 P CB -0.190 31.466 31.700 -0.072 0.000 1.199 173 N N -1.526 117.145 118.700 -0.048 0.000 2.197 173 N HA 0.099 4.839 4.740 0.000 0.000 0.228 173 N C -0.178 175.312 175.510 -0.034 0.000 1.212 173 N CA -0.362 52.668 53.050 -0.033 0.000 0.883 173 N CB 0.218 38.696 38.487 -0.016 0.000 1.107 173 N HN -0.054 nan 8.380 nan 0.000 0.519 174 L N 1.890 123.083 121.223 -0.050 0.000 2.456 174 L HA 0.228 4.568 4.340 0.000 0.000 0.272 174 L C -0.436 176.373 176.870 -0.102 0.000 1.189 174 L CA 0.821 55.635 54.840 -0.043 0.000 0.846 174 L CB 0.552 42.590 42.059 -0.035 0.000 1.111 174 L HN 0.073 nan 8.230 nan 0.000 0.475 175 E N 3.873 124.043 120.200 -0.051 0.000 2.308 175 E HA 0.299 4.649 4.350 0.000 0.000 0.275 175 E C -1.309 175.355 176.600 0.106 0.000 0.890 175 E CA -0.536 55.821 56.400 -0.072 0.000 0.754 175 E CB 1.568 31.265 29.700 -0.005 0.000 1.207 175 E HN 0.186 nan 8.360 nan 0.000 0.426 176 F N 1.248 121.234 119.950 0.059 0.000 2.399 176 F HA 0.133 4.660 4.527 0.000 0.000 0.342 176 F C 1.576 177.419 175.800 0.071 0.000 1.106 176 F CA -0.660 57.388 58.000 0.080 0.000 1.196 176 F CB 0.633 39.662 39.000 0.049 0.000 1.163 176 F HN 0.272 nan 8.300 nan 0.000 0.547 177 V N -0.697 119.387 119.914 0.283 0.000 3.159 177 V HA 0.576 4.696 4.120 0.000 0.000 0.234 177 V C 0.965 177.127 176.094 0.112 0.000 1.313 177 V CA 0.124 62.519 62.300 0.158 0.000 1.271 177 V CB -0.346 31.549 31.823 0.119 0.000 1.053 177 V HN 1.207 nan 8.190 nan 0.000 0.476 178 A N -0.577 122.306 122.820 0.105 0.000 3.756 178 A HA 0.114 4.435 4.320 0.000 0.000 0.209 178 A C 1.018 178.592 177.584 -0.017 0.000 1.296 178 A CA 1.330 53.399 52.037 0.054 0.000 1.253 178 A CB -2.467 16.566 19.000 0.054 0.000 1.064 178 A HN 2.026 nan 8.150 nan 0.000 0.818 179 M N -0.500 119.075 119.600 -0.041 0.000 2.154 179 M HA 0.445 4.926 4.480 0.000 0.000 0.269 179 M C -0.232 175.951 176.300 -0.195 0.000 1.109 179 M CA 1.004 56.244 55.300 -0.100 0.000 1.071 179 M CB -1.932 30.611 32.600 -0.094 0.000 1.319 179 M HN 0.634 nan 8.290 nan 0.000 0.402 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.004 63.100 -0.160 0.000 0.800 180 P CB 0.000 31.636 31.700 -0.106 0.000 0.726