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 1qjz_1_A DATA FIRST_RESID 10 DATA SEQUENCE KQASIPAPGS ILSQPNTEQS PAIVLPFQFE ATTFGTAETA AQVSLQTADP DATA SEQUENCE ITKLTAPYRH AQIVECKAIL TPTDLAVSNP LTVYLAWVPA NSPATPTQIL DATA SEQUENCE RVYGGQSFVL GGAISAAKTI EVPLNLDSVN RMLKDSVTYT DTPKLLAYSR DATA SEQUENCE APTNPSKIPT ASIQISGRIR LSKPMLIAN 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.601 176.600 0.002 0.000 0.988 10 K CA 0.000 56.288 56.287 0.002 0.000 0.838 10 K CB 0.000 32.501 32.500 0.002 0.000 1.064 11 Q N 1.446 121.248 119.800 0.002 0.000 1.638 11 Q HA 0.213 4.553 4.340 0.000 0.000 0.436 11 Q C 0.235 176.237 176.000 0.003 0.000 0.941 11 Q CA 1.437 57.241 55.803 0.002 0.000 0.899 11 Q CB 0.136 28.876 28.738 0.002 0.000 0.930 11 Q HN 0.309 nan 8.270 nan 0.000 0.401 12 A N 0.085 122.906 122.820 0.003 0.000 3.249 12 A HA 0.448 4.768 4.320 0.000 0.000 0.297 12 A C -0.695 176.891 177.584 0.004 0.000 1.302 12 A CA -0.116 51.923 52.037 0.004 0.000 1.074 12 A CB 0.373 19.375 19.000 0.004 0.000 1.132 12 A HN 0.238 nan 8.150 nan 0.000 0.575 13 S N 0.830 116.532 115.700 0.003 0.000 2.640 13 S HA 0.244 4.714 4.470 0.000 0.000 0.163 13 S C -0.674 173.928 174.600 0.003 0.000 0.936 13 S CA -0.272 57.931 58.200 0.004 0.000 1.081 13 S CB -0.102 63.100 63.200 0.003 0.000 1.720 13 S HN 0.437 nan 8.310 nan 0.000 0.488 14 I N 3.170 123.741 120.570 0.003 0.000 2.926 14 I HA 0.302 4.472 4.170 0.000 0.000 0.295 14 I C -2.553 173.565 176.117 0.003 0.000 1.463 14 I CA -1.339 59.963 61.300 0.003 0.000 0.892 14 I CB 0.350 38.351 38.000 0.003 0.000 1.874 14 I HN 0.187 nan 8.210 nan 0.000 0.620 15 P HA 0.573 nan 4.420 nan 0.000 0.303 15 P C 0.902 178.205 177.300 0.004 0.000 1.370 15 P CA -0.313 62.789 63.100 0.004 0.000 0.854 15 P CB 2.063 33.765 31.700 0.003 0.000 0.946 16 A N 6.340 129.162 122.820 0.004 0.000 1.865 16 A HA -0.238 4.082 4.320 0.000 0.000 0.244 16 A C -0.536 177.051 177.584 0.006 0.000 1.984 16 A CA 2.267 54.306 52.037 0.005 0.000 0.785 16 A CB -2.727 16.276 19.000 0.005 0.000 0.849 16 A HN 0.600 nan 8.150 nan 0.000 0.501 17 P HA 0.460 nan 4.420 nan 0.000 0.311 17 P C 0.795 178.099 177.300 0.007 0.000 1.395 17 P CA 1.035 64.139 63.100 0.007 0.000 0.860 17 P CB -0.345 31.359 31.700 0.007 0.000 2.148 18 G N -1.468 107.336 108.800 0.007 0.000 2.247 18 G HA2 -0.083 3.877 3.960 0.000 0.000 0.111 18 G HA3 -0.083 3.877 3.960 0.000 0.000 0.111 18 G C -0.345 174.560 174.900 0.008 0.000 1.045 18 G CA -0.307 44.797 45.100 0.007 0.000 0.715 18 G HN 0.419 nan 8.290 nan 0.000 0.485 19 S N 0.393 116.098 115.700 0.009 0.000 2.411 19 S HA 0.576 5.046 4.470 0.000 0.000 0.294 19 S C 0.704 175.310 174.600 0.010 0.000 1.115 19 S CA -0.167 58.040 58.200 0.011 0.000 1.071 19 S CB 0.488 63.696 63.200 0.013 0.000 0.967 19 S HN 0.408 nan 8.310 nan 0.000 0.488 20 I N 4.592 125.167 120.570 0.010 0.000 2.976 20 I HA 0.199 4.369 4.170 0.000 0.000 0.328 20 I C -0.144 175.979 176.117 0.009 0.000 1.396 20 I CA -0.361 60.944 61.300 0.008 0.000 0.869 20 I CB 0.005 38.008 38.000 0.005 0.000 2.156 20 I HN 0.419 nan 8.210 nan 0.000 0.595 21 L N 0.141 121.373 121.223 0.014 0.000 2.474 21 L HA 0.421 4.761 4.340 0.000 0.000 0.259 21 L C 1.016 177.895 176.870 0.016 0.000 1.232 21 L CA -0.322 54.530 54.840 0.019 0.000 0.821 21 L CB -0.047 42.029 42.059 0.029 0.000 1.108 21 L HN 0.394 nan 8.230 nan 0.000 0.495 22 S N -0.633 115.081 115.700 0.023 0.000 2.690 22 S HA 0.476 4.946 4.470 0.000 0.000 0.285 22 S C -0.403 174.206 174.600 0.016 0.000 1.135 22 S CA -0.691 57.519 58.200 0.018 0.000 1.020 22 S CB 1.482 64.695 63.200 0.021 0.000 1.159 22 S HN 0.747 nan 8.310 nan 0.000 0.534 23 Q N 0.445 120.246 119.800 0.002 0.000 3.429 23 Q HA 0.235 4.575 4.340 0.000 0.000 0.190 23 Q C -2.446 173.530 176.000 -0.040 0.000 0.807 23 Q CA -1.001 54.786 55.803 -0.026 0.000 0.854 23 Q CB 1.154 29.877 28.738 -0.024 0.000 1.481 23 Q HN 0.645 nan 8.270 nan 0.000 0.463 24 P HA 0.147 nan 4.420 nan 0.000 0.220 24 P C 0.275 177.528 177.300 -0.078 0.000 1.154 24 P CA 0.667 63.733 63.100 -0.057 0.000 0.830 24 P CB 0.610 32.288 31.700 -0.036 0.000 0.803 25 N N -2.370 116.258 118.700 -0.121 0.000 1.863 25 N HA 0.022 4.762 4.740 0.000 0.000 0.226 25 N C -0.742 174.701 175.510 -0.111 0.000 1.421 25 N CA 0.375 53.374 53.050 -0.084 0.000 0.746 25 N CB 1.439 39.897 38.487 -0.049 0.000 1.059 25 N HN 0.130 nan 8.380 nan 0.000 0.518 26 T N 0.273 114.701 114.554 -0.209 0.000 3.548 26 T HA 0.100 4.450 4.350 0.000 0.000 0.329 26 T C -1.445 173.143 174.700 -0.187 0.000 0.960 26 T CA -0.398 61.585 62.100 -0.195 0.000 1.041 26 T CB 1.179 69.907 68.868 -0.234 0.000 1.065 26 T HN -0.141 nan 8.240 nan 0.000 0.459 27 E N 3.214 123.366 120.200 -0.080 0.000 2.491 27 E HA 0.159 4.509 4.350 0.000 0.000 0.250 27 E C -0.223 176.381 176.600 0.006 0.000 1.061 27 E CA 0.697 57.079 56.400 -0.030 0.000 0.942 27 E CB 0.835 30.528 29.700 -0.012 0.000 0.957 27 E HN 0.648 nan 8.360 nan 0.000 0.480 28 Q N 0.852 120.685 119.800 0.057 0.000 2.615 28 Q HA 0.289 4.629 4.340 0.000 0.000 0.298 28 Q C -0.810 175.252 176.000 0.103 0.000 1.023 28 Q CA -0.624 55.250 55.803 0.120 0.000 0.768 28 Q CB 1.454 30.357 28.738 0.276 0.000 1.500 28 Q HN 0.501 nan 8.270 nan 0.000 0.441 29 S N 0.747 116.502 115.700 0.092 0.000 2.537 29 S HA 0.119 4.589 4.470 0.000 0.000 0.280 29 S C -2.327 172.304 174.600 0.051 0.000 1.335 29 S CA -0.679 57.559 58.200 0.063 0.000 1.025 29 S CB -0.576 62.661 63.200 0.063 0.000 0.836 29 S HN 0.425 nan 8.310 nan 0.000 0.523 30 P HA 0.243 nan 4.420 nan 0.000 0.259 30 P C -0.427 176.872 177.300 -0.003 0.000 1.211 30 P CA 0.274 63.385 63.100 0.017 0.000 0.810 30 P CB -0.290 31.419 31.700 0.014 0.000 0.815 31 A N 4.999 127.807 122.820 -0.020 0.000 2.425 31 A HA 0.296 4.616 4.320 0.000 0.000 0.249 31 A C 0.235 177.773 177.584 -0.075 0.000 1.084 31 A CA -0.303 51.682 52.037 -0.087 0.000 0.781 31 A CB -0.220 18.717 19.000 -0.105 0.000 1.019 31 A HN 0.488 nan 8.150 nan 0.000 0.490 32 I N 2.460 122.967 120.570 -0.105 0.000 2.331 32 I HA 0.153 4.323 4.170 0.000 0.000 0.292 32 I C -0.212 175.866 176.117 -0.064 0.000 0.998 32 I CA -0.608 60.656 61.300 -0.060 0.000 1.267 32 I CB 1.717 39.699 38.000 -0.030 0.000 1.386 32 I HN 0.367 nan 8.210 nan 0.000 0.476 33 V N 7.865 127.758 119.914 -0.034 0.000 2.393 33 V HA 0.032 4.152 4.120 0.000 0.000 0.257 33 V C 0.330 176.425 176.094 0.002 0.000 1.040 33 V CA 0.080 62.369 62.300 -0.020 0.000 1.097 33 V CB -0.795 31.016 31.823 -0.020 0.000 1.101 33 V HN 0.454 nan 8.190 nan 0.000 0.479 34 L N 8.768 130.007 121.223 0.027 0.000 2.259 34 L HA 0.414 4.754 4.340 0.000 0.000 0.288 34 L C -1.777 175.184 176.870 0.152 0.000 1.051 34 L CA -1.597 53.289 54.840 0.077 0.000 0.824 34 L CB 1.749 43.858 42.059 0.084 0.000 1.206 34 L HN 0.425 nan 8.230 nan 0.000 0.429 35 P HA 0.353 nan 4.420 nan 0.000 0.275 35 P C -1.091 176.289 177.300 0.135 0.000 1.266 35 P CA -0.126 62.949 63.100 -0.040 0.000 0.793 35 P CB 0.923 32.571 31.700 -0.087 0.000 1.074 36 F N -3.653 116.348 119.950 0.084 0.000 2.719 36 F HA 0.583 5.110 4.527 0.000 0.000 0.309 36 F C -1.340 174.559 175.800 0.165 0.000 1.138 36 F CA -0.986 57.101 58.000 0.145 0.000 0.943 36 F CB 1.275 40.400 39.000 0.207 0.000 1.304 36 F HN 0.152 nan 8.300 nan 0.000 0.445 37 Q N 2.490 122.550 119.800 0.434 0.000 2.281 37 Q HA 0.623 4.963 4.340 0.000 0.000 0.263 37 Q C -1.850 174.399 176.000 0.415 0.000 0.989 37 Q CA -0.578 55.391 55.803 0.276 0.000 0.852 37 Q CB 3.388 32.193 28.738 0.112 0.000 1.337 37 Q HN 0.846 nan 8.270 nan 0.000 0.418 38 F N -2.355 117.687 119.950 0.153 0.000 2.799 38 F HA 0.628 5.155 4.527 0.000 0.000 0.316 38 F C -1.190 174.669 175.800 0.098 0.000 1.155 38 F CA -0.975 57.091 58.000 0.110 0.000 0.916 38 F CB 0.784 39.848 39.000 0.106 0.000 1.294 38 F HN 0.320 nan 8.300 nan 0.000 0.447 39 E N 0.521 120.831 120.200 0.184 0.000 2.121 39 E HA 0.674 5.024 4.350 0.000 0.000 0.255 39 E C 0.439 177.159 176.600 0.200 0.000 0.906 39 E CA -0.449 55.991 56.400 0.067 0.000 0.745 39 E CB 0.814 30.551 29.700 0.060 0.000 1.155 39 E HN 1.386 nan 8.360 nan 0.000 0.424 40 A N 1.894 124.833 122.820 0.199 0.000 1.986 40 A HA 0.108 4.428 4.320 0.000 0.000 0.220 40 A C 1.293 178.963 177.584 0.143 0.000 1.171 40 A CA 1.959 54.169 52.037 0.288 0.000 0.640 40 A CB 0.208 19.372 19.000 0.273 0.000 0.811 40 A HN 0.675 nan 8.150 nan 0.000 0.451 41 T N -1.370 113.231 114.554 0.078 0.000 2.982 41 T HA 0.514 4.864 4.350 0.000 0.000 0.321 41 T C -0.432 174.286 174.700 0.030 0.000 1.229 41 T CA -0.107 62.023 62.100 0.050 0.000 1.044 41 T CB 1.777 70.666 68.868 0.035 0.000 1.184 41 T HN 0.483 nan 8.240 nan 0.000 0.477 42 T N -1.971 112.599 114.554 0.027 0.000 2.927 42 T HA 0.922 5.272 4.350 0.000 0.000 0.286 42 T C -0.756 173.949 174.700 0.009 0.000 1.040 42 T CA -0.990 61.121 62.100 0.018 0.000 1.010 42 T CB 1.503 70.383 68.868 0.021 0.000 1.177 42 T HN 1.006 nan 8.240 nan 0.000 0.546 43 F N -1.233 118.719 119.950 0.004 0.000 2.607 43 F HA 0.837 5.364 4.527 0.000 0.000 0.322 43 F C 0.494 176.290 175.800 -0.008 0.000 1.176 43 F CA -0.536 57.460 58.000 -0.007 0.000 0.977 43 F CB 1.334 40.329 39.000 -0.008 0.000 1.242 43 F HN 1.201 nan 8.300 nan 0.000 0.465 44 G N 0.172 108.964 108.800 -0.014 0.000 4.120 44 G HA2 0.394 4.354 3.960 0.000 0.000 0.195 44 G HA3 0.394 4.354 3.960 0.000 0.000 0.195 44 G C 0.682 175.571 174.900 -0.017 0.000 1.420 44 G CA 1.037 46.130 45.100 -0.012 0.000 0.981 44 G HN 1.727 nan 8.290 nan 0.000 0.496 45 T N -1.228 113.317 114.554 -0.015 0.000 3.316 45 T HA 0.754 5.104 4.350 0.000 0.000 0.253 45 T C -0.095 174.594 174.700 -0.019 0.000 0.995 45 T CA 0.628 62.718 62.100 -0.016 0.000 1.031 45 T CB 0.485 69.348 68.868 -0.009 0.000 1.125 45 T HN 1.517 nan 8.240 nan 0.000 0.539 46 A N 0.511 123.314 122.820 -0.029 0.000 2.583 46 A HA 0.599 4.919 4.320 0.000 0.000 0.292 46 A C -0.722 176.828 177.584 -0.056 0.000 1.045 46 A CA -0.969 51.049 52.037 -0.032 0.000 0.672 46 A CB 0.739 19.728 19.000 -0.019 0.000 1.283 46 A HN 0.380 nan 8.150 nan 0.000 0.419 47 E N 1.532 121.698 120.200 -0.057 0.000 1.800 47 E HA 0.358 4.708 4.350 0.000 0.000 0.262 47 E C 0.780 177.326 176.600 -0.090 0.000 1.219 47 E CA 0.561 56.906 56.400 -0.093 0.000 1.051 47 E CB -0.461 29.212 29.700 -0.044 0.000 1.074 47 E HN 0.954 nan 8.360 nan 0.000 0.433 48 T N 2.279 116.753 114.554 -0.133 0.000 2.871 48 T HA 0.307 4.657 4.350 0.000 0.000 0.296 48 T C 0.353 175.033 174.700 -0.033 0.000 0.998 48 T CA 0.497 62.548 62.100 -0.082 0.000 1.162 48 T CB 0.245 69.063 68.868 -0.084 0.000 0.947 48 T HN 0.443 nan 8.240 nan 0.000 0.536 49 A N 2.351 125.201 122.820 0.050 0.000 2.778 49 A HA 0.644 4.964 4.320 0.000 0.000 0.249 49 A C -0.033 177.590 177.584 0.065 0.000 1.317 49 A CA 0.202 52.316 52.037 0.128 0.000 1.170 49 A CB -0.345 18.775 19.000 0.199 0.000 1.341 49 A HN 1.881 nan 8.150 nan 0.000 0.785 50 A N -0.037 122.810 122.820 0.045 0.000 2.350 50 A HA 0.888 5.208 4.320 0.000 0.000 0.324 50 A C -0.031 177.565 177.584 0.020 0.000 1.118 50 A CA 0.199 52.254 52.037 0.031 0.000 0.783 50 A CB 1.226 20.243 19.000 0.029 0.000 1.236 50 A HN 1.810 nan 8.150 nan 0.000 0.457 51 Q N 1.090 120.902 119.800 0.020 0.000 2.506 51 Q HA 0.573 4.913 4.340 0.000 0.000 0.242 51 Q C -0.347 175.672 176.000 0.031 0.000 1.060 51 Q CA -0.386 55.426 55.803 0.015 0.000 0.826 51 Q CB 0.258 29.005 28.738 0.016 0.000 1.169 51 Q HN 2.038 nan 8.270 nan 0.000 0.521 52 V N -0.391 119.542 119.914 0.032 0.000 2.644 52 V HA 0.914 5.034 4.120 0.000 0.000 0.295 52 V C 0.423 176.573 176.094 0.093 0.000 1.053 52 V CA -0.303 62.037 62.300 0.068 0.000 0.987 52 V CB 1.646 33.521 31.823 0.087 0.000 1.006 52 V HN 0.792 nan 8.190 nan 0.000 0.472 53 S N 3.709 119.484 115.700 0.124 0.000 2.537 53 S HA 0.490 4.960 4.470 0.000 0.000 0.301 53 S C -0.024 174.696 174.600 0.200 0.000 1.092 53 S CA -0.833 57.463 58.200 0.160 0.000 1.048 53 S CB 1.598 64.871 63.200 0.123 0.000 1.053 53 S HN 0.892 nan 8.310 nan 0.000 0.501 54 L N 3.631 125.004 121.223 0.250 0.000 2.922 54 L HA 0.242 4.582 4.340 0.000 0.000 0.244 54 L C 0.980 177.925 176.870 0.124 0.000 1.324 54 L CA 0.852 55.833 54.840 0.236 0.000 1.172 54 L CB -0.961 41.256 42.059 0.264 0.000 1.545 54 L HN 0.978 nan 8.230 nan 0.000 0.438 55 Q N -1.332 118.528 119.800 0.100 0.000 2.451 55 Q HA -0.046 4.294 4.340 0.000 0.000 0.216 55 Q C 1.383 177.402 176.000 0.033 0.000 0.746 55 Q CA 0.871 56.706 55.803 0.052 0.000 0.940 55 Q CB 0.585 29.362 28.738 0.066 0.000 1.311 55 Q HN 0.492 nan 8.270 nan 0.000 0.481 56 T N -0.897 113.687 114.554 0.049 0.000 3.081 56 T HA 0.441 4.791 4.350 0.000 0.000 0.255 56 T C 0.812 175.516 174.700 0.007 0.000 1.113 56 T CA 0.416 62.533 62.100 0.028 0.000 1.082 56 T CB 0.088 68.980 68.868 0.040 0.000 0.939 56 T HN 0.365 nan 8.240 nan 0.000 0.506 57 A N 2.186 125.019 122.820 0.022 0.000 2.567 57 A HA 0.103 4.423 4.320 0.000 0.000 0.240 57 A C 1.373 178.862 177.584 -0.158 0.000 1.053 57 A CA -0.124 51.898 52.037 -0.025 0.000 0.755 57 A CB -0.119 18.924 19.000 0.072 0.000 0.978 57 A HN 0.277 nan 8.150 nan 0.000 0.507 58 D N 2.945 123.239 120.400 -0.177 0.000 2.116 58 D HA -0.122 4.518 4.640 0.000 0.000 0.193 58 D C -0.571 175.560 176.300 -0.281 0.000 0.998 58 D CA 2.033 55.923 54.000 -0.184 0.000 0.836 58 D CB -1.181 39.534 40.800 -0.142 0.000 0.951 58 D HN 0.430 nan 8.370 nan 0.000 0.449 59 P HA -0.121 nan 4.420 nan 0.000 0.213 59 P C 1.832 178.888 177.300 -0.407 0.000 1.170 59 P CA 1.000 63.766 63.100 -0.557 0.000 0.902 59 P CB -0.084 30.902 31.700 -1.190 0.000 0.789 60 I N -1.318 118.971 120.570 -0.469 0.000 2.127 60 I HA -0.262 3.908 4.170 0.000 0.000 0.241 60 I C 2.563 178.560 176.117 -0.199 0.000 1.075 60 I CA 2.318 63.402 61.300 -0.359 0.000 1.334 60 I CB -1.839 35.968 38.000 -0.322 0.000 1.040 60 I HN 0.025 nan 8.210 nan 0.000 0.405 61 T N -0.182 114.277 114.554 -0.157 0.000 3.051 61 T HA -0.147 4.203 4.350 0.000 0.000 0.269 61 T C 1.845 176.500 174.700 -0.076 0.000 1.127 61 T CA 1.202 63.249 62.100 -0.088 0.000 1.107 61 T CB -0.341 68.486 68.868 -0.069 0.000 0.898 61 T HN 0.156 nan 8.240 nan 0.000 0.517 62 K N -0.576 119.760 120.400 -0.106 0.000 2.417 62 K HA 0.406 4.726 4.320 0.000 0.000 0.196 62 K C 1.044 177.618 176.600 -0.045 0.000 1.023 62 K CA -0.016 56.225 56.287 -0.077 0.000 1.122 62 K CB 0.305 32.745 32.500 -0.099 0.000 0.850 62 K HN 0.330 nan 8.250 nan 0.000 0.521 63 L N -1.209 119.994 121.223 -0.033 0.000 3.076 63 L HA 0.071 4.411 4.340 0.000 0.000 0.271 63 L C 1.301 178.233 176.870 0.105 0.000 1.152 63 L CA 0.547 55.405 54.840 0.031 0.000 0.996 63 L CB 0.777 42.848 42.059 0.020 0.000 1.453 63 L HN 0.049 nan 8.230 nan 0.000 0.571 64 T N -3.812 110.776 114.554 0.056 0.000 3.040 64 T HA 0.309 4.659 4.350 0.000 0.000 0.250 64 T C 1.641 176.411 174.700 0.117 0.000 1.058 64 T CA 0.483 62.648 62.100 0.108 0.000 0.988 64 T CB 0.176 69.055 68.868 0.017 0.000 0.993 64 T HN 0.131 nan 8.240 nan 0.000 0.519 65 A N 3.055 125.904 122.820 0.049 0.000 1.873 65 A HA 0.169 4.489 4.320 0.000 0.000 0.215 65 A C 0.104 177.666 177.584 -0.037 0.000 1.186 65 A CA 0.855 52.896 52.037 0.006 0.000 0.616 65 A CB -1.575 17.413 19.000 -0.020 0.000 0.823 65 A HN 0.451 nan 8.150 nan 0.000 0.442 66 P HA -0.068 nan 4.420 nan 0.000 0.226 66 P C -0.340 176.655 177.300 -0.507 0.000 1.146 66 P CA 1.020 63.916 63.100 -0.340 0.000 0.773 66 P CB -0.111 31.299 31.700 -0.482 0.000 0.772 67 Y N -3.189 117.085 120.300 -0.043 0.000 2.730 67 Y HA 0.667 5.217 4.550 0.000 0.000 0.325 67 Y C 2.077 177.953 175.900 -0.040 0.000 1.132 67 Y CA -0.846 57.218 58.100 -0.059 0.000 1.206 67 Y CB 0.295 38.689 38.460 -0.111 0.000 1.390 67 Y HN -0.518 nan 8.280 nan 0.000 0.555 68 R N -0.077 120.514 120.500 0.152 0.000 2.140 68 R HA 0.191 4.531 4.340 0.000 0.000 0.200 68 R C -0.038 176.349 176.300 0.145 0.000 1.069 68 R CA 1.436 57.609 56.100 0.122 0.000 1.088 68 R CB -0.865 29.514 30.300 0.132 0.000 1.012 68 R HN 0.872 nan 8.270 nan 0.000 0.500 69 H N -2.178 116.945 119.070 0.088 0.000 2.679 69 H HA 0.837 5.393 4.556 0.000 0.000 0.367 69 H C -0.834 174.495 175.328 0.001 0.000 1.162 69 H CA -0.894 55.181 56.048 0.045 0.000 1.181 69 H CB 1.945 31.729 29.762 0.037 0.000 1.693 69 H HN 0.473 nan 8.280 nan 0.000 0.538 70 A N 1.440 124.311 122.820 0.084 0.000 2.589 70 A HA 0.750 5.070 4.320 0.000 0.000 0.296 70 A C -1.460 176.149 177.584 0.042 0.000 1.062 70 A CA -0.200 51.826 52.037 -0.019 0.000 0.686 70 A CB 1.133 20.086 19.000 -0.079 0.000 1.282 70 A HN 1.232 nan 8.150 nan 0.000 0.404 71 Q N 0.924 120.737 119.800 0.021 0.000 2.290 71 Q HA 0.655 4.995 4.340 0.000 0.000 0.269 71 Q C -0.703 175.295 176.000 -0.002 0.000 1.016 71 Q CA -0.355 55.445 55.803 -0.005 0.000 0.754 71 Q CB 1.382 30.119 28.738 -0.002 0.000 1.247 71 Q HN 1.867 nan 8.270 nan 0.000 0.451 72 I N 2.926 123.496 120.570 -0.000 0.000 2.664 72 I HA 0.114 4.284 4.170 0.000 0.000 0.284 72 I C 0.595 176.710 176.117 -0.003 0.000 1.154 72 I CA 0.518 61.839 61.300 0.036 0.000 1.402 72 I CB 1.055 39.083 38.000 0.046 0.000 1.395 72 I HN 0.509 nan 8.210 nan 0.000 0.545 73 V N 5.913 125.828 119.914 0.002 0.000 3.506 73 V HA 0.230 4.350 4.120 0.000 0.000 0.263 73 V C 0.604 176.670 176.094 -0.047 0.000 1.203 73 V CA 0.366 62.651 62.300 -0.026 0.000 1.133 73 V CB -1.109 30.700 31.823 -0.023 0.000 0.802 73 V HN 0.842 nan 8.190 nan 0.000 0.459 74 E N -1.019 119.151 120.200 -0.051 0.000 2.422 74 E HA 0.456 4.806 4.350 0.000 0.000 0.289 74 E C -2.084 174.454 176.600 -0.103 0.000 0.985 74 E CA -0.378 55.968 56.400 -0.090 0.000 0.812 74 E CB 2.186 31.827 29.700 -0.098 0.000 1.226 74 E HN 0.161 nan 8.360 nan 0.000 0.419 75 C N 3.945 123.164 119.300 -0.135 0.000 2.994 75 C HA 0.769 5.229 4.460 0.000 0.000 0.305 75 C C -1.283 173.644 174.990 -0.105 0.000 1.251 75 C CA -0.252 58.696 59.018 -0.118 0.000 1.478 75 C CB 1.281 28.916 27.740 -0.175 0.000 1.922 75 C HN 0.882 nan 8.230 nan 0.000 0.472 76 K N 1.410 121.829 120.400 0.032 0.000 2.305 76 K HA 0.853 5.173 4.320 0.000 0.000 0.268 76 K C -1.632 175.146 176.600 0.297 0.000 1.034 76 K CA -0.545 55.827 56.287 0.141 0.000 0.879 76 K CB 2.175 34.695 32.500 0.033 0.000 1.506 76 K HN 0.914 nan 8.250 nan 0.000 0.425 77 A N 1.730 124.688 122.820 0.229 0.000 2.522 77 A HA 0.426 4.746 4.320 0.000 0.000 0.290 77 A C -1.078 176.536 177.584 0.051 0.000 1.047 77 A CA -0.677 51.441 52.037 0.135 0.000 0.935 77 A CB -0.060 19.013 19.000 0.123 0.000 1.451 77 A HN 0.629 nan 8.150 nan 0.000 0.398 78 I N -0.433 120.136 120.570 -0.001 0.000 2.750 78 I HA 0.861 5.031 4.170 0.000 0.000 0.308 78 I C -0.893 175.199 176.117 -0.041 0.000 1.016 78 I CA -1.273 60.006 61.300 -0.036 0.000 1.098 78 I CB 1.855 39.826 38.000 -0.047 0.000 1.279 78 I HN 0.402 nan 8.210 nan 0.000 0.454 79 L N 3.445 124.629 121.223 -0.065 0.000 2.319 79 L HA 0.485 4.825 4.340 0.000 0.000 0.281 79 L C -0.320 176.517 176.870 -0.055 0.000 1.005 79 L CA -0.530 54.283 54.840 -0.044 0.000 0.828 79 L CB 1.830 43.876 42.059 -0.022 0.000 1.227 79 L HN 0.748 nan 8.230 nan 0.000 0.415 80 T N 0.113 114.647 114.554 -0.034 0.000 2.929 80 T HA 0.421 4.771 4.350 0.000 0.000 0.331 80 T C -2.577 172.111 174.700 -0.021 0.000 1.120 80 T CA -2.231 59.850 62.100 -0.032 0.000 0.973 80 T CB 0.581 69.435 68.868 -0.023 0.000 1.036 80 T HN 0.169 nan 8.240 nan 0.000 0.502 81 P HA 0.146 nan 4.420 nan 0.000 0.265 81 P C 1.035 178.328 177.300 -0.012 0.000 1.222 81 P CA 0.009 63.100 63.100 -0.014 0.000 0.767 81 P CB 0.248 31.938 31.700 -0.017 0.000 0.801 82 T N -0.324 114.226 114.554 -0.006 0.000 2.619 82 T HA -0.051 4.299 4.350 0.000 0.000 0.330 82 T C 1.182 175.879 174.700 -0.005 0.000 1.037 82 T CA -0.050 62.047 62.100 -0.005 0.000 1.005 82 T CB 0.208 69.075 68.868 -0.001 0.000 1.084 82 T HN 0.246 nan 8.240 nan 0.000 0.521 83 D N -0.600 119.798 120.400 -0.004 0.000 2.228 83 D HA -0.078 4.562 4.640 0.000 0.000 0.203 83 D C 1.033 177.331 176.300 -0.004 0.000 0.988 83 D CA 0.628 54.625 54.000 -0.004 0.000 0.864 83 D CB -0.272 40.527 40.800 -0.003 0.000 0.928 83 D HN 0.277 nan 8.370 nan 0.000 0.469 84 L N -0.488 120.733 121.223 -0.003 0.000 2.739 84 L HA 0.342 4.682 4.340 0.000 0.000 0.175 84 L C 2.098 178.966 176.870 -0.004 0.000 1.140 84 L CA 0.666 55.504 54.840 -0.003 0.000 1.033 84 L CB -1.239 40.819 42.059 -0.002 0.000 1.834 84 L HN 0.161 nan 8.230 nan 0.000 0.498 85 A N -1.656 121.162 122.820 -0.003 0.000 4.029 85 A HA -0.215 4.105 4.320 0.000 0.000 0.268 85 A C 1.677 179.260 177.584 -0.002 0.000 0.943 85 A CA 1.424 53.460 52.037 -0.002 0.000 1.137 85 A CB -2.116 16.883 19.000 -0.002 0.000 1.074 85 A HN 0.395 nan 8.150 nan 0.000 0.854 86 V N -0.648 119.264 119.914 -0.003 0.000 2.379 86 V HA -0.135 3.985 4.120 0.000 0.000 0.245 86 V C 2.314 178.406 176.094 -0.002 0.000 1.044 86 V CA 2.626 64.924 62.300 -0.003 0.000 1.036 86 V CB -0.274 31.547 31.823 -0.004 0.000 0.664 86 V HN 0.698 nan 8.190 nan 0.000 0.453 87 S N -0.953 114.746 115.700 -0.002 0.000 2.502 87 S HA 0.156 4.626 4.470 0.000 0.000 0.215 87 S C 0.808 175.407 174.600 -0.002 0.000 1.009 87 S CA -0.041 58.157 58.200 -0.002 0.000 0.908 87 S CB -0.029 63.169 63.200 -0.002 0.000 0.801 87 S HN 0.641 nan 8.310 nan 0.000 0.505 88 N N 2.156 120.855 118.700 -0.002 0.000 2.791 88 N HA 0.235 4.975 4.740 0.000 0.000 0.265 88 N C -2.998 172.511 175.510 -0.002 0.000 1.580 88 N CA -1.346 51.703 53.050 -0.003 0.000 0.809 88 N CB 1.730 40.215 38.487 -0.004 0.000 1.178 88 N HN 0.178 nan 8.380 nan 0.000 0.499 89 P HA 0.071 nan 4.420 nan 0.000 0.271 89 P C -0.860 176.441 177.300 0.001 0.000 1.238 89 P CA -0.262 62.839 63.100 0.001 0.000 0.794 89 P CB 1.164 32.866 31.700 0.003 0.000 0.959 90 L N -0.028 121.198 121.223 0.005 0.000 2.592 90 L HA 0.341 4.681 4.340 0.000 0.000 0.258 90 L C -0.956 175.922 176.870 0.014 0.000 0.926 90 L CA -0.098 54.745 54.840 0.005 0.000 0.885 90 L CB 1.677 43.734 42.059 -0.003 0.000 1.380 90 L HN 0.365 nan 8.230 nan 0.000 0.415 91 T N 2.296 116.863 114.554 0.023 0.000 2.729 91 T HA 0.586 4.936 4.350 0.000 0.000 0.296 91 T C -0.102 174.619 174.700 0.036 0.000 0.928 91 T CA -0.562 61.532 62.100 -0.010 0.000 1.045 91 T CB 0.751 69.606 68.868 -0.021 0.000 0.902 91 T HN 0.385 nan 8.240 nan 0.000 0.500 92 V N 4.337 124.246 119.914 -0.009 0.000 2.383 92 V HA 0.321 4.441 4.120 0.000 0.000 0.275 92 V C -0.721 175.340 176.094 -0.056 0.000 1.036 92 V CA -0.960 61.383 62.300 0.072 0.000 0.889 92 V CB -0.102 31.788 31.823 0.111 0.000 0.985 92 V HN 0.747 nan 8.190 nan 0.000 0.459 93 Y N 5.216 125.497 120.300 -0.032 0.000 2.342 93 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 93 Y C 0.098 175.952 175.900 -0.077 0.000 1.067 93 Y CA -0.766 57.289 58.100 -0.074 0.000 1.128 93 Y CB 1.313 39.792 38.460 0.031 0.000 1.200 93 Y HN 0.435 nan 8.280 nan 0.000 0.464 94 L N 2.282 123.492 121.223 -0.022 0.000 2.376 94 L HA 0.990 5.330 4.340 0.000 0.000 0.258 94 L C -0.930 175.878 176.870 -0.103 0.000 1.013 94 L CA -1.204 53.594 54.840 -0.071 0.000 0.822 94 L CB 2.441 44.476 42.059 -0.040 0.000 1.388 94 L HN 0.722 nan 8.230 nan 0.000 0.413 95 A N 0.957 123.664 122.820 -0.188 0.000 2.585 95 A HA 0.487 4.807 4.320 0.000 0.000 0.299 95 A C -2.470 175.002 177.584 -0.187 0.000 1.047 95 A CA -0.547 51.419 52.037 -0.120 0.000 0.723 95 A CB 0.510 19.489 19.000 -0.035 0.000 1.275 95 A HN 0.649 nan 8.150 nan 0.000 0.408 96 W N 1.182 122.506 121.300 0.039 0.000 2.469 96 W HA 0.643 5.304 4.660 0.000 0.000 0.320 96 W C -0.038 176.515 176.519 0.057 0.000 1.086 96 W CA -0.299 57.074 57.345 0.047 0.000 1.211 96 W CB 2.059 31.546 29.460 0.045 0.000 1.298 96 W HN 0.745 nan 8.180 nan 0.000 0.525 97 V N 5.750 125.904 119.914 0.400 0.000 3.036 97 V HA 0.320 4.440 4.120 0.000 0.000 0.288 97 V C -2.187 174.040 176.094 0.223 0.000 1.407 97 V CA -2.153 60.294 62.300 0.245 0.000 0.983 97 V CB 2.444 34.360 31.823 0.156 0.000 1.128 97 V HN 0.299 nan 8.190 nan 0.000 0.439 98 P HA 0.131 nan 4.420 nan 0.000 0.272 98 P C 0.607 177.980 177.300 0.122 0.000 1.248 98 P CA 0.712 63.892 63.100 0.134 0.000 0.799 98 P CB 0.701 32.461 31.700 0.101 0.000 0.997 99 A N 0.265 123.152 122.820 0.110 0.000 1.978 99 A HA -0.177 4.143 4.320 0.000 0.000 0.220 99 A C 1.488 179.116 177.584 0.073 0.000 1.170 99 A CA 1.535 53.628 52.037 0.093 0.000 0.636 99 A CB -1.158 17.895 19.000 0.089 0.000 0.810 99 A HN 0.594 nan 8.150 nan 0.000 0.448 100 N N -0.386 118.357 118.700 0.071 0.000 2.332 100 N HA 0.283 5.023 4.740 0.000 0.000 0.285 100 N C -0.242 175.300 175.510 0.053 0.000 1.292 100 N CA 0.897 53.980 53.050 0.055 0.000 0.947 100 N CB 0.167 38.685 38.487 0.052 0.000 1.084 100 N HN 0.358 nan 8.380 nan 0.000 0.529 101 S N -1.374 114.351 115.700 0.042 0.000 3.088 101 S HA -0.066 4.404 4.470 0.000 0.000 0.857 101 S C -2.411 172.207 174.600 0.030 0.000 1.010 101 S CA -0.002 58.221 58.200 0.038 0.000 1.289 101 S CB -0.921 62.309 63.200 0.050 0.000 0.917 101 S HN 0.686 nan 8.310 nan 0.000 0.254 102 P HA 0.222 nan 4.420 nan 0.000 0.263 102 P C 0.271 177.574 177.300 0.005 0.000 1.386 102 P CA 0.500 63.606 63.100 0.010 0.000 0.797 102 P CB -0.587 31.116 31.700 0.004 0.000 1.381 103 A N 1.176 124.005 122.820 0.015 0.000 2.535 103 A HA 0.263 4.583 4.320 0.000 0.000 0.290 103 A C 0.958 178.538 177.584 -0.008 0.000 1.270 103 A CA 0.110 52.153 52.037 0.009 0.000 0.937 103 A CB -0.943 18.076 19.000 0.031 0.000 1.096 103 A HN 0.369 nan 8.150 nan 0.000 0.534 104 T N 0.836 115.372 114.554 -0.031 0.000 2.918 104 T HA 0.489 4.839 4.350 0.000 0.000 0.283 104 T C -1.811 172.837 174.700 -0.085 0.000 1.001 104 T CA -1.778 60.291 62.100 -0.051 0.000 1.041 104 T CB 1.035 69.865 68.868 -0.064 0.000 1.028 104 T HN 0.217 nan 8.240 nan 0.000 0.511 105 P HA -0.123 nan 4.420 nan 0.000 0.216 105 P C 1.574 178.686 177.300 -0.313 0.000 1.150 105 P CA 1.339 64.357 63.100 -0.137 0.000 0.843 105 P CB -0.354 31.302 31.700 -0.074 0.000 0.787 106 T N -3.546 110.793 114.554 -0.358 0.000 2.951 106 T HA -0.102 4.248 4.350 0.000 0.000 0.268 106 T C 2.125 176.660 174.700 -0.274 0.000 1.073 106 T CA 1.433 63.259 62.100 -0.458 0.000 1.134 106 T CB -1.350 67.305 68.868 -0.355 0.000 0.884 106 T HN 0.197 nan 8.240 nan 0.000 0.479 107 Q N 0.499 120.198 119.800 -0.168 0.000 2.482 107 Q HA 0.408 4.748 4.340 0.000 0.000 0.209 107 Q C 1.066 177.025 176.000 -0.067 0.000 0.961 107 Q CA 0.122 55.867 55.803 -0.095 0.000 0.945 107 Q CB -1.052 27.651 28.738 -0.058 0.000 1.012 107 Q HN 0.779 nan 8.270 nan 0.000 0.515 108 I N -0.353 120.164 120.570 -0.090 0.000 3.094 108 I HA -0.005 4.165 4.170 0.000 0.000 0.291 108 I C 1.274 177.401 176.117 0.017 0.000 1.250 108 I CA 1.035 62.321 61.300 -0.022 0.000 1.401 108 I CB 0.478 38.484 38.000 0.009 0.000 1.343 108 I HN 0.578 nan 8.210 nan 0.000 0.599 109 L N 2.044 123.288 121.223 0.034 0.000 4.423 109 L HA -0.384 3.956 4.340 0.000 0.000 0.380 109 L C 1.743 178.625 176.870 0.020 0.000 0.737 109 L CA 1.567 56.421 54.840 0.025 0.000 2.597 109 L CB -1.261 40.833 42.059 0.059 0.000 0.969 109 L HN 0.670 nan 8.230 nan 0.000 0.664 110 R N -0.080 120.430 120.500 0.018 0.000 2.275 110 R HA 0.190 4.530 4.340 0.000 0.000 0.199 110 R C 0.157 176.484 176.300 0.046 0.000 0.989 110 R CA 0.343 56.457 56.100 0.023 0.000 1.016 110 R CB 0.376 30.679 30.300 0.005 0.000 0.918 110 R HN 0.148 nan 8.270 nan 0.000 0.473 111 V N 0.520 120.466 119.914 0.052 0.000 2.547 111 V HA 0.101 4.221 4.120 0.000 0.000 0.299 111 V C -0.328 175.844 176.094 0.131 0.000 1.040 111 V CA -1.203 61.151 62.300 0.090 0.000 0.913 111 V CB 1.252 33.119 31.823 0.073 0.000 0.992 111 V HN 0.035 nan 8.190 nan 0.000 0.449 112 Y N 3.046 123.367 120.300 0.035 0.000 2.895 112 Y HA 0.328 4.878 4.550 0.000 0.000 0.334 112 Y C 1.320 177.258 175.900 0.063 0.000 1.261 112 Y CA 1.639 59.765 58.100 0.044 0.000 1.560 112 Y CB 0.304 38.791 38.460 0.046 0.000 1.253 112 Y HN 0.998 nan 8.280 nan 0.000 0.582 113 G N 3.015 111.598 108.800 -0.361 0.000 2.141 113 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 113 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 113 G C 0.447 175.291 174.900 -0.093 0.000 0.984 113 G CA -0.134 44.845 45.100 -0.203 0.000 0.660 113 G HN 1.273 nan 8.290 nan 0.000 0.525 114 G N -0.087 108.657 108.800 -0.094 0.000 2.334 114 G HA2 0.478 4.438 3.960 0.000 0.000 0.261 114 G HA3 0.478 4.438 3.960 0.000 0.000 0.261 114 G C 0.073 174.894 174.900 -0.131 0.000 1.257 114 G CA 0.204 45.260 45.100 -0.073 0.000 0.935 114 G HN 0.313 nan 8.290 nan 0.000 0.480 115 Q N 0.309 119.996 119.800 -0.189 0.000 2.359 115 Q HA 0.755 5.095 4.340 0.000 0.000 0.275 115 Q C -0.605 174.977 176.000 -0.697 0.000 1.082 115 Q CA -0.766 54.791 55.803 -0.409 0.000 0.849 115 Q CB 2.345 30.902 28.738 -0.302 0.000 1.377 115 Q HN 0.443 nan 8.270 nan 0.000 0.452 116 S N 0.947 115.924 115.700 -1.205 0.000 2.511 116 S HA 0.523 4.993 4.470 0.000 0.000 0.283 116 S C -1.559 172.419 174.600 -1.036 0.000 1.078 116 S CA -0.552 56.965 58.200 -1.137 0.000 0.994 116 S CB 0.101 62.815 63.200 -0.809 0.000 1.171 116 S HN 0.426 nan 8.310 nan 0.000 0.444 117 F N 1.292 121.107 119.950 -0.225 0.000 2.679 117 F HA 0.897 5.424 4.527 0.000 0.000 0.341 117 F C 0.223 175.943 175.800 -0.133 0.000 1.095 117 F CA -1.175 56.738 58.000 -0.145 0.000 1.004 117 F CB 0.618 39.558 39.000 -0.099 0.000 1.388 117 F HN 0.265 nan 8.300 nan 0.000 0.505 118 V N -0.049 119.941 119.914 0.127 0.000 3.229 118 V HA 0.724 4.844 4.120 0.000 0.000 0.310 118 V C -0.632 175.492 176.094 0.049 0.000 1.206 118 V CA -1.220 61.111 62.300 0.050 0.000 1.051 118 V CB 1.980 33.815 31.823 0.020 0.000 1.183 118 V HN 0.635 nan 8.190 nan 0.000 0.466 119 L N -0.147 121.090 121.223 0.023 0.000 2.350 119 L HA 0.940 5.280 4.340 0.000 0.000 0.260 119 L C 0.689 177.561 176.870 0.003 0.000 1.015 119 L CA 0.119 54.966 54.840 0.010 0.000 0.821 119 L CB 1.622 43.686 42.059 0.009 0.000 1.370 119 L HN 1.128 nan 8.230 nan 0.000 0.416 120 G N 0.893 109.691 108.800 -0.003 0.000 2.662 120 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 120 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 120 G C 0.670 175.567 174.900 -0.005 0.000 1.212 120 G CA 0.041 45.138 45.100 -0.004 0.000 0.968 120 G HN 1.064 nan 8.290 nan 0.000 0.576 121 G N 1.149 109.947 108.800 -0.003 0.000 2.625 121 G HA2 0.469 4.429 3.960 0.000 0.000 0.214 121 G HA3 0.469 4.429 3.960 0.000 0.000 0.214 121 G C 0.840 175.738 174.900 -0.003 0.000 1.132 121 G CA 1.791 46.889 45.100 -0.004 0.000 0.782 121 G HN 1.899 nan 8.290 nan 0.000 0.538 122 A N 1.406 124.226 122.820 -0.001 0.000 2.260 122 A HA 0.541 4.861 4.320 0.000 0.000 0.312 122 A C 0.531 178.114 177.584 -0.001 0.000 1.321 122 A CA -0.798 51.241 52.037 0.003 0.000 0.928 122 A CB 0.127 19.133 19.000 0.011 0.000 1.158 122 A HN 0.241 nan 8.150 nan 0.000 0.542 123 I N 2.686 123.251 120.570 -0.008 0.000 2.815 123 I HA -0.206 3.964 4.170 0.000 0.000 0.154 123 I C 0.542 176.634 176.117 -0.042 0.000 0.904 123 I CA 1.801 63.087 61.300 -0.023 0.000 2.718 123 I CB -2.081 35.906 38.000 -0.022 0.000 0.629 123 I HN 0.797 nan 8.210 nan 0.000 0.355 124 S N 3.274 118.944 115.700 -0.049 0.000 2.666 124 S HA 0.753 5.223 4.470 0.000 0.000 0.165 124 S C -0.276 174.290 174.600 -0.057 0.000 0.865 124 S CA -0.103 58.056 58.200 -0.069 0.000 1.038 124 S CB 1.117 64.291 63.200 -0.044 0.000 1.507 124 S HN 1.204 nan 8.310 nan 0.000 0.422 125 A N 2.427 125.208 122.820 -0.065 0.000 1.950 125 A HA 0.904 5.224 4.320 0.000 0.000 0.132 125 A C 0.541 178.092 177.584 -0.054 0.000 1.544 125 A CA 0.247 52.254 52.037 -0.050 0.000 2.723 125 A CB -0.718 18.261 19.000 -0.036 0.000 2.842 125 A HN 1.975 nan 8.150 nan 0.000 1.249 126 A N -0.248 122.544 122.820 -0.047 0.000 2.406 126 A HA 0.530 4.850 4.320 0.000 0.000 0.243 126 A C 0.895 178.446 177.584 -0.056 0.000 1.082 126 A CA 1.105 53.116 52.037 -0.044 0.000 0.786 126 A CB -0.145 18.834 19.000 -0.035 0.000 1.029 126 A HN 0.980 nan 8.150 nan 0.000 0.495 127 K N -1.245 119.124 120.400 -0.052 0.000 3.606 127 K HA -0.248 4.072 4.320 0.000 0.000 0.279 127 K C 0.533 177.087 176.600 -0.077 0.000 1.137 127 K CA 1.910 58.162 56.287 -0.059 0.000 1.058 127 K CB -2.339 30.126 32.500 -0.059 0.000 1.343 127 K HN 2.356 nan 8.250 nan 0.000 0.462 128 T N -2.440 112.060 114.554 -0.089 0.000 0.541 128 T HA -0.246 4.104 4.350 0.000 0.000 0.774 128 T C 0.747 175.344 174.700 -0.172 0.000 0.992 128 T CA 0.951 62.982 62.100 -0.115 0.000 4.077 128 T CB -0.738 68.078 68.868 -0.088 0.000 2.303 128 T HN 0.060 nan 8.240 nan 0.000 0.398 129 I N 1.299 121.732 120.570 -0.229 0.000 2.277 129 I HA 0.224 4.394 4.170 0.000 0.000 0.243 129 I C 1.710 177.701 176.117 -0.211 0.000 1.094 129 I CA 1.771 62.851 61.300 -0.367 0.000 1.393 129 I CB -0.824 36.858 38.000 -0.530 0.000 1.078 129 I HN 1.003 nan 8.210 nan 0.000 0.417 130 E N 0.868 120.998 120.200 -0.117 0.000 4.156 130 E HA -0.165 4.185 4.350 0.000 0.000 0.158 130 E C -1.204 175.398 176.600 0.003 0.000 1.861 130 E CA -0.152 56.220 56.400 -0.046 0.000 0.926 130 E CB -0.264 29.406 29.700 -0.050 0.000 1.062 130 E HN 0.095 nan 8.360 nan 0.000 0.347 131 V N 6.024 125.980 119.914 0.071 0.000 2.266 131 V HA 0.301 4.421 4.120 0.000 0.000 0.271 131 V C -1.610 174.634 176.094 0.250 0.000 1.032 131 V CA -1.123 61.274 62.300 0.162 0.000 0.806 131 V CB 1.226 33.170 31.823 0.202 0.000 1.052 131 V HN 0.379 nan 8.190 nan 0.000 0.449 132 P HA 0.193 nan 4.420 nan 0.000 0.273 132 P C -0.792 176.517 177.300 0.015 0.000 1.250 132 P CA -0.402 62.740 63.100 0.071 0.000 0.793 132 P CB 1.392 33.097 31.700 0.008 0.000 1.011 133 L N 1.367 122.421 121.223 -0.283 0.000 2.325 133 L HA 0.483 4.823 4.340 0.000 0.000 0.281 133 L C -0.409 176.253 176.870 -0.346 0.000 1.004 133 L CA -0.720 53.707 54.840 -0.687 0.000 0.823 133 L CB 0.640 41.795 42.059 -1.506 0.000 1.236 133 L HN 0.177 nan 8.230 nan 0.000 0.415 134 N N 4.434 123.018 118.700 -0.192 0.000 2.420 134 N HA 0.139 4.879 4.740 0.000 0.000 0.262 134 N C 0.849 176.296 175.510 -0.105 0.000 1.144 134 N CA 0.074 53.071 53.050 -0.088 0.000 0.952 134 N CB 0.793 39.287 38.487 0.012 0.000 1.081 134 N HN 0.824 nan 8.380 nan 0.000 0.480 135 L N 2.158 123.321 121.223 -0.100 0.000 2.362 135 L HA -0.063 4.277 4.340 0.000 0.000 0.219 135 L C 0.672 177.514 176.870 -0.047 0.000 1.134 135 L CA 0.858 55.645 54.840 -0.088 0.000 0.807 135 L CB -0.123 41.889 42.059 -0.077 0.000 0.927 135 L HN 0.398 nan 8.230 nan 0.000 0.447 136 D N -1.041 119.344 120.400 -0.024 0.000 2.336 136 D HA -0.024 4.616 4.640 0.000 0.000 0.229 136 D C 1.453 177.762 176.300 0.014 0.000 1.061 136 D CA 0.307 54.304 54.000 -0.003 0.000 0.875 136 D CB 0.288 41.091 40.800 0.005 0.000 0.904 136 D HN 0.151 nan 8.370 nan 0.000 0.525 137 S N -1.003 114.707 115.700 0.015 0.000 2.578 137 S HA 0.192 4.662 4.470 0.000 0.000 0.228 137 S C 0.674 175.301 174.600 0.044 0.000 1.022 137 S CA -0.348 57.881 58.200 0.048 0.000 0.967 137 S CB 0.803 64.057 63.200 0.091 0.000 0.914 137 S HN 0.194 nan 8.310 nan 0.000 0.515 138 V N -0.919 119.002 119.914 0.011 0.000 3.554 138 V HA 0.594 4.714 4.120 0.000 0.000 0.309 138 V C -1.285 174.804 176.094 -0.007 0.000 1.435 138 V CA -1.133 61.176 62.300 0.015 0.000 0.978 138 V CB 1.284 33.109 31.823 0.003 0.000 1.144 138 V HN 0.138 nan 8.190 nan 0.000 0.479 139 N N -0.761 117.925 118.700 -0.023 0.000 2.269 139 N HA 0.453 5.193 4.740 0.000 0.000 0.304 139 N C 0.403 175.847 175.510 -0.110 0.000 1.072 139 N CA -0.703 52.305 53.050 -0.070 0.000 0.802 139 N CB 2.721 41.162 38.487 -0.076 0.000 1.348 139 N HN 0.574 nan 8.380 nan 0.000 0.484 140 R N 1.223 121.643 120.500 -0.134 0.000 2.093 140 R HA 0.139 4.479 4.340 0.000 0.000 0.224 140 R C 0.410 176.620 176.300 -0.150 0.000 1.101 140 R CA 0.609 56.639 56.100 -0.117 0.000 0.979 140 R CB -0.057 30.187 30.300 -0.094 0.000 0.877 140 R HN 0.494 nan 8.270 nan 0.000 0.441 141 M N 2.410 121.839 119.600 -0.285 0.000 2.921 141 M HA -0.065 4.415 4.480 0.000 0.000 0.319 141 M C 1.126 177.293 176.300 -0.222 0.000 1.710 141 M CA 0.003 55.093 55.300 -0.350 0.000 1.471 141 M CB -0.162 31.909 32.600 -0.882 0.000 1.832 141 M HN 0.129 nan 8.290 nan 0.000 0.467 142 L N 1.817 122.987 121.223 -0.088 0.000 2.141 142 L HA 0.006 4.346 4.340 0.000 0.000 0.209 142 L C 0.838 177.713 176.870 0.007 0.000 1.094 142 L CA 1.560 56.381 54.840 -0.032 0.000 0.763 142 L CB -0.142 41.903 42.059 -0.024 0.000 0.908 142 L HN 0.631 nan 8.230 nan 0.000 0.437 143 K N -0.406 120.010 120.400 0.026 0.000 2.570 143 K HA 0.257 4.577 4.320 0.000 0.000 0.256 143 K C -1.773 174.908 176.600 0.134 0.000 0.939 143 K CA -0.454 55.884 56.287 0.084 0.000 0.833 143 K CB 1.934 34.472 32.500 0.063 0.000 1.318 143 K HN -0.147 nan 8.250 nan 0.000 0.433 144 D N -0.164 120.353 120.400 0.195 0.000 2.759 144 D HA 0.262 4.902 4.640 0.000 0.000 0.321 144 D C 0.590 176.998 176.300 0.180 0.000 1.267 144 D CA -0.211 53.925 54.000 0.227 0.000 0.933 144 D CB 1.736 42.733 40.800 0.329 0.000 1.431 144 D HN 0.342 nan 8.370 nan 0.000 0.504 145 S N -1.072 114.716 115.700 0.147 0.000 2.442 145 S HA 0.033 4.503 4.470 0.000 0.000 0.236 145 S C 1.132 175.764 174.600 0.054 0.000 1.007 145 S CA 0.476 58.728 58.200 0.087 0.000 0.965 145 S CB -0.398 62.841 63.200 0.065 0.000 0.773 145 S HN 0.319 nan 8.310 nan 0.000 0.504 146 V N 0.915 120.862 119.914 0.056 0.000 3.267 146 V HA 0.487 4.607 4.120 0.000 0.000 0.317 146 V C 0.017 176.077 176.094 -0.056 0.000 1.131 146 V CA -1.070 61.186 62.300 -0.073 0.000 1.031 146 V CB 1.181 32.842 31.823 -0.271 0.000 1.159 146 V HN 0.194 nan 8.190 nan 0.000 0.454 147 T N 0.556 115.019 114.554 -0.151 0.000 2.874 147 T HA 0.545 4.895 4.350 0.000 0.000 0.321 147 T C -0.920 173.708 174.700 -0.120 0.000 1.075 147 T CA -0.070 61.997 62.100 -0.055 0.000 0.966 147 T CB -0.310 68.541 68.868 -0.028 0.000 1.001 147 T HN 0.394 nan 8.240 nan 0.000 0.476 148 Y N 1.922 122.235 120.300 0.022 0.000 2.304 148 Y HA 0.345 4.895 4.550 0.000 0.000 0.328 148 Y C 2.012 177.928 175.900 0.027 0.000 1.123 148 Y CA -0.582 57.531 58.100 0.023 0.000 1.218 148 Y CB 1.117 39.591 38.460 0.024 0.000 1.207 148 Y HN 0.717 nan 8.280 nan 0.000 0.495 149 T N -3.744 110.903 114.554 0.154 0.000 3.001 149 T HA -0.038 4.312 4.350 0.000 0.000 0.251 149 T C 0.497 175.265 174.700 0.113 0.000 1.040 149 T CA 0.177 62.341 62.100 0.106 0.000 0.985 149 T CB -0.053 68.852 68.868 0.062 0.000 1.011 149 T HN 0.640 nan 8.240 nan 0.000 0.509 150 D N 3.030 123.513 120.400 0.139 0.000 2.690 150 D HA 0.055 4.695 4.640 0.000 0.000 0.236 150 D C 0.579 176.937 176.300 0.097 0.000 1.218 150 D CA -0.275 53.791 54.000 0.111 0.000 0.829 150 D CB -0.632 40.233 40.800 0.108 0.000 1.009 150 D HN 0.501 nan 8.370 nan 0.000 0.482 151 T N -2.488 112.128 114.554 0.104 0.000 2.904 151 T HA 0.394 4.744 4.350 0.000 0.000 0.290 151 T C -2.547 172.214 174.700 0.102 0.000 1.018 151 T CA -1.660 60.489 62.100 0.081 0.000 1.075 151 T CB 1.338 70.260 68.868 0.090 0.000 0.986 151 T HN -0.175 nan 8.240 nan 0.000 0.523 152 P HA 0.410 nan 4.420 nan 0.000 0.269 152 P C -0.623 176.860 177.300 0.305 0.000 1.211 152 P CA 0.153 63.349 63.100 0.159 0.000 0.781 152 P CB 0.056 31.762 31.700 0.009 0.000 0.877 153 K N 0.979 121.680 120.400 0.501 0.000 2.582 153 K HA 0.450 4.770 4.320 0.000 0.000 0.259 153 K C -1.689 175.044 176.600 0.221 0.000 0.973 153 K CA -0.629 55.872 56.287 0.357 0.000 0.880 153 K CB 0.340 32.956 32.500 0.194 0.000 1.310 153 K HN 0.477 nan 8.250 nan 0.000 0.443 154 L N 2.006 123.150 121.223 -0.132 0.000 2.399 154 L HA 0.812 5.152 4.340 0.000 0.000 0.265 154 L C -0.648 176.067 176.870 -0.257 0.000 1.089 154 L CA -0.838 53.644 54.840 -0.596 0.000 0.802 154 L CB 1.140 42.612 42.059 -0.977 0.000 1.180 154 L HN 0.648 nan 8.230 nan 0.000 0.454 155 L N 3.255 124.328 121.223 -0.250 0.000 2.341 155 L HA 0.885 5.225 4.340 0.000 0.000 0.267 155 L C -0.489 176.334 176.870 -0.077 0.000 1.009 155 L CA -0.628 54.146 54.840 -0.109 0.000 0.819 155 L CB 1.174 43.194 42.059 -0.066 0.000 1.323 155 L HN 0.798 nan 8.230 nan 0.000 0.425 156 A N 2.015 124.834 122.820 -0.003 0.000 2.549 156 A HA 0.774 5.094 4.320 0.000 0.000 0.297 156 A C -2.170 175.502 177.584 0.147 0.000 1.061 156 A CA -0.412 51.660 52.037 0.058 0.000 0.690 156 A CB 2.173 21.186 19.000 0.021 0.000 1.287 156 A HN 0.616 nan 8.150 nan 0.000 0.402 157 Y N 0.680 120.991 120.300 0.018 0.000 2.592 157 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 157 Y C 0.546 176.488 175.900 0.071 0.000 1.136 157 Y CA 0.093 58.154 58.100 -0.065 0.000 1.042 157 Y CB 2.164 40.437 38.460 -0.312 0.000 1.325 157 Y HN 1.258 nan 8.280 nan 0.000 0.457 158 S N 3.111 118.366 115.700 -0.741 0.000 2.364 158 S HA 0.151 4.621 4.470 0.000 0.000 0.274 158 S C 1.157 175.408 174.600 -0.581 0.000 1.016 158 S CA 0.583 58.549 58.200 -0.389 0.000 1.332 158 S CB 0.019 63.133 63.200 -0.144 0.000 1.056 158 S HN 1.048 nan 8.310 nan 0.000 0.525 159 R N 2.012 121.994 120.500 -0.864 0.000 2.248 159 R HA -0.273 4.067 4.340 0.000 0.000 0.154 159 R C 0.453 176.621 176.300 -0.220 0.000 0.881 159 R CA 2.075 57.874 56.100 -0.501 0.000 1.877 159 R CB -2.475 27.614 30.300 -0.352 0.000 0.832 159 R HN 2.134 nan 8.270 nan 0.000 0.665 160 A N 1.154 123.873 122.820 -0.168 0.000 1.554 160 A HA -0.103 4.217 4.320 0.000 0.000 0.210 160 A C -1.365 176.184 177.584 -0.057 0.000 1.250 160 A CA 0.561 52.545 52.037 -0.088 0.000 0.617 160 A CB -0.764 18.190 19.000 -0.078 0.000 1.224 160 A HN 0.568 nan 8.150 nan 0.000 0.190 161 P HA 0.115 nan 4.420 nan 0.000 0.285 161 P C 0.600 177.890 177.300 -0.017 0.000 1.372 161 P CA 0.995 64.083 63.100 -0.021 0.000 0.764 161 P CB -0.114 31.579 31.700 -0.011 0.000 1.744 162 T N 1.307 115.855 114.554 -0.010 0.000 3.766 162 T HA 0.258 4.608 4.350 0.000 0.000 0.327 162 T C -0.085 174.610 174.700 -0.008 0.000 1.595 162 T CA -0.103 61.992 62.100 -0.008 0.000 1.204 162 T CB -1.438 67.427 68.868 -0.005 0.000 1.245 162 T HN 0.164 nan 8.240 nan 0.000 0.875 163 N N 3.131 121.825 118.700 -0.011 0.000 2.813 163 N HA 0.248 4.988 4.740 0.000 0.000 0.282 163 N C -2.488 173.017 175.510 -0.009 0.000 1.748 163 N CA -1.736 51.308 53.050 -0.010 0.000 0.860 163 N CB 1.302 39.781 38.487 -0.012 0.000 1.204 163 N HN 0.264 nan 8.380 nan 0.000 0.490 164 P HA 0.150 nan 4.420 nan 0.000 0.228 164 P C -0.133 177.165 177.300 -0.004 0.000 1.764 164 P CA -0.045 63.051 63.100 -0.006 0.000 0.929 164 P CB -0.302 31.395 31.700 -0.005 0.000 1.675 165 S N -0.678 115.019 115.700 -0.004 0.000 2.701 165 S HA 0.029 4.499 4.470 0.000 0.000 0.220 165 S C 1.301 175.900 174.600 -0.002 0.000 0.954 165 S CA -0.137 58.061 58.200 -0.003 0.000 0.936 165 S CB -0.437 62.761 63.200 -0.003 0.000 0.777 165 S HN 0.253 nan 8.310 nan 0.000 0.518 166 K N 0.409 120.808 120.400 -0.002 0.000 11.208 166 K HA -0.338 3.982 4.320 0.000 0.000 0.528 166 K C 0.372 176.972 176.600 0.000 0.000 0.393 166 K CA 1.567 57.853 56.287 -0.001 0.000 1.921 166 K CB -1.875 30.625 32.500 0.000 0.000 0.787 166 K HN 0.483 nan 8.250 nan 0.000 1.252 167 I N 4.333 124.903 120.570 0.001 0.000 2.906 167 I HA -0.029 4.141 4.170 0.000 0.000 0.302 167 I C -1.927 174.191 176.117 0.001 0.000 1.220 167 I CA -1.000 60.301 61.300 0.002 0.000 1.441 167 I CB 0.542 38.543 38.000 0.002 0.000 1.336 167 I HN 0.240 nan 8.210 nan 0.000 0.565 168 P HA 0.019 nan 4.420 nan 0.000 0.269 168 P C 0.104 177.404 177.300 0.001 0.000 1.215 168 P CA -0.070 63.031 63.100 0.002 0.000 0.780 168 P CB 0.510 32.214 31.700 0.006 0.000 0.898 169 T N -1.892 112.662 114.554 -0.001 0.000 3.044 169 T HA 0.471 4.821 4.350 0.000 0.000 0.250 169 T C 0.732 175.432 174.700 0.001 0.000 1.081 169 T CA 0.425 62.525 62.100 -0.001 0.000 1.040 169 T CB 0.047 68.913 68.868 -0.002 0.000 0.962 169 T HN 0.557 nan 8.240 nan 0.000 0.506 170 A N 0.211 123.033 122.820 0.003 0.000 2.973 170 A HA 0.893 5.213 4.320 0.000 0.000 0.267 170 A C 0.590 178.177 177.584 0.005 0.000 1.210 170 A CA -0.048 51.992 52.037 0.004 0.000 0.749 170 A CB 0.732 19.738 19.000 0.010 0.000 1.373 170 A HN 0.131 nan 8.150 nan 0.000 0.585 171 S N -1.842 113.861 115.700 0.004 0.000 3.369 171 S HA 0.255 4.725 4.470 0.000 0.000 0.251 171 S C -0.408 174.193 174.600 0.002 0.000 1.093 171 S CA 0.424 58.628 58.200 0.007 0.000 0.952 171 S CB -0.297 62.906 63.200 0.005 0.000 0.965 171 S HN 1.122 nan 8.310 nan 0.000 0.436 172 I N 2.844 123.409 120.570 -0.008 0.000 7.772 172 I HA -0.243 3.927 4.170 0.000 0.000 0.126 172 I C -1.135 174.953 176.117 -0.048 0.000 1.801 172 I CA 0.158 61.444 61.300 -0.022 0.000 2.133 172 I CB -1.230 36.761 38.000 -0.016 0.000 3.629 172 I HN 0.279 nan 8.210 nan 0.000 0.198 173 Q N 5.696 125.458 119.800 -0.063 0.000 2.282 173 Q HA 0.786 5.126 4.340 0.000 0.000 0.260 173 Q C -0.055 175.856 176.000 -0.149 0.000 0.964 173 Q CA -0.640 55.090 55.803 -0.122 0.000 0.880 173 Q CB 2.273 30.967 28.738 -0.073 0.000 1.286 173 Q HN 0.570 nan 8.270 nan 0.000 0.445 174 I N -0.559 119.827 120.570 -0.306 0.000 2.330 174 I HA 0.505 4.675 4.170 0.000 0.000 0.286 174 I C -0.374 175.664 176.117 -0.132 0.000 1.025 174 I CA -0.503 60.708 61.300 -0.148 0.000 1.197 174 I CB 0.952 38.914 38.000 -0.063 0.000 1.358 174 I HN 0.392 nan 8.210 nan 0.000 0.467 175 S N 4.304 119.973 115.700 -0.051 0.000 2.590 175 S HA 0.983 5.453 4.470 0.000 0.000 0.282 175 S C 0.439 174.812 174.600 -0.379 0.000 1.136 175 S CA -0.215 57.889 58.200 -0.160 0.000 1.030 175 S CB 1.389 64.497 63.200 -0.154 0.000 1.195 175 S HN 1.186 nan 8.310 nan 0.000 0.506 176 G N -1.181 107.211 108.800 -0.680 0.000 2.371 176 G HA2 0.469 4.429 3.960 0.000 0.000 0.663 176 G HA3 0.469 4.429 3.960 0.000 0.000 0.663 176 G C -0.967 173.310 174.900 -1.038 0.000 1.311 176 G CA -0.388 44.312 45.100 -0.667 0.000 0.985 176 G HN 0.946 nan 8.290 nan 0.000 0.566 177 R N -1.177 119.051 120.500 -0.453 0.000 2.892 177 R HA 1.013 5.353 4.340 0.000 0.000 0.265 177 R C -0.349 176.012 176.300 0.102 0.000 1.025 177 R CA -0.134 55.850 56.100 -0.193 0.000 0.982 177 R CB 1.800 32.032 30.300 -0.114 0.000 1.185 177 R HN 2.171 nan 8.270 nan 0.000 0.484 178 I N -0.592 120.088 120.570 0.185 0.000 2.743 178 I HA 0.724 4.894 4.170 0.000 0.000 0.292 178 I C -0.214 175.922 176.117 0.032 0.000 1.343 178 I CA -0.831 60.556 61.300 0.145 0.000 1.038 178 I CB 2.029 40.166 38.000 0.229 0.000 1.311 178 I HN 1.112 nan 8.210 nan 0.000 0.426 179 R N 5.855 126.341 120.500 -0.023 0.000 2.428 179 R HA 0.846 5.186 4.340 0.000 0.000 0.294 179 R C -1.711 174.472 176.300 -0.194 0.000 1.000 179 R CA -0.265 55.779 56.100 -0.094 0.000 0.960 179 R CB 0.918 31.186 30.300 -0.054 0.000 1.076 179 R HN 0.537 nan 8.270 nan 0.000 0.475 180 L N -0.408 120.582 121.223 -0.389 0.000 2.464 180 L HA 0.831 5.171 4.340 0.000 0.000 0.266 180 L C 0.158 176.534 176.870 -0.824 0.000 0.965 180 L CA -0.912 53.523 54.840 -0.675 0.000 0.833 180 L CB 1.669 43.191 42.059 -0.895 0.000 1.296 180 L HN 0.643 nan 8.230 nan 0.000 0.405 181 S N 0.786 116.018 115.700 -0.781 0.000 2.851 181 S HA 0.901 5.371 4.470 0.000 0.000 0.317 181 S C -0.629 173.895 174.600 -0.126 0.000 1.144 181 S CA 0.123 58.110 58.200 -0.354 0.000 0.862 181 S CB 1.429 64.572 63.200 -0.096 0.000 1.259 181 S HN 1.556 nan 8.310 nan 0.000 0.564 182 K N 0.370 120.829 120.400 0.099 0.000 6.236 182 K HA -0.080 4.240 4.320 0.000 0.000 0.607 182 K C -2.938 173.758 176.600 0.159 0.000 1.570 182 K CA 0.813 57.192 56.287 0.152 0.000 1.551 182 K CB -3.064 29.569 32.500 0.221 0.000 1.812 182 K HN 0.507 nan 8.250 nan 0.000 0.338 183 P HA 0.279 nan 4.420 nan 0.000 0.270 183 P C 0.808 178.098 177.300 -0.017 0.000 1.221 183 P CA 0.053 63.151 63.100 -0.004 0.000 0.788 183 P CB 0.405 32.093 31.700 -0.021 0.000 0.904 184 M N 1.656 121.203 119.600 -0.088 0.000 2.289 184 M HA 0.216 4.696 4.480 0.000 0.000 0.335 184 M C -0.584 175.679 176.300 -0.062 0.000 0.961 184 M CA 0.095 55.364 55.300 -0.052 0.000 1.018 184 M CB -0.571 31.999 32.600 -0.051 0.000 1.678 184 M HN 0.141 nan 8.290 nan 0.000 0.589 185 L N -1.298 119.875 121.223 -0.083 0.000 3.889 185 L HA -0.218 4.122 4.340 0.000 0.000 0.559 185 L C 0.454 177.288 176.870 -0.061 0.000 1.138 185 L CA 0.834 55.633 54.840 -0.068 0.000 0.801 185 L CB -2.952 39.082 42.059 -0.041 0.000 1.241 185 L HN 0.226 nan 8.230 nan 0.000 0.787 186 I N 1.243 121.766 120.570 -0.078 0.000 2.590 186 I HA 0.595 4.765 4.170 0.000 0.000 0.167 186 I C 2.217 178.306 176.117 -0.047 0.000 1.434 186 I CA 0.961 62.224 61.300 -0.061 0.000 0.559 186 I CB -0.979 36.977 38.000 -0.074 0.000 1.902 186 I HN 0.832 nan 8.210 nan 0.000 1.069 187 A N -0.163 122.632 122.820 -0.041 0.000 1.892 187 A HA -0.072 4.248 4.320 0.000 0.000 0.218 187 A C 1.327 178.892 177.584 -0.032 0.000 1.188 187 A CA 2.238 54.256 52.037 -0.032 0.000 0.631 187 A CB -1.014 17.969 19.000 -0.028 0.000 0.822 187 A HN 0.944 nan 8.150 nan 0.000 0.447 188 N N 0.000 118.676 118.700 -0.039 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 188 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667