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 2qmc_1_C DATA FIRST_RESID 32 DATA SEQUENCE IKNTKVGLAL SSHPLASEIG QKVLEEGGNA IDAAVAIGFA LAVVHPAAGN DATA SEQUENCE IGGGGFAVIH LANGENVALD FREKAPLKAT KNMFLDKQGN VVPKLSEDGY DATA SEQUENCE LAAGVPGTVA GMEAMLKKYG TKKLSQLIDP AIKLAENGYA ISQRQAETLK DATA SEQUENCE EARERFLKYS SSKKYFFKKG HLDYQEGDLF VQKDLAKTLN QIKTLGAKGF DATA SEQUENCE YQGQVAELIE KDMKKNGGII TKEDLASYNV KWRKPVVGSY RGYKIISMSP DATA SEQUENCE PSSGGTHLIQ ILNVMENADL SALGYGASKN IHIAAEAMRQ AYADRSVYMG DATA SEQUENCE DADFVSVPVD KLINKAYAKK IFDTIQPDTV TPSSQIKPGM GQLHEGSN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.117 176.117 0.001 0.000 1.063 32 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 32 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 33 K N 4.432 124.834 120.400 0.003 0.000 2.532 33 K HA 0.741 5.000 4.320 -0.102 0.000 0.265 33 K C -1.594 175.010 176.600 0.006 0.000 0.948 33 K CA -0.947 55.342 56.287 0.004 0.000 0.842 33 K CB 3.277 35.779 32.500 0.003 0.000 1.392 33 K HN 0.450 nan 8.250 nan 0.000 0.436 34 N N 0.439 119.144 118.700 0.008 0.000 2.504 34 N HA 0.188 4.867 4.740 -0.102 0.000 0.268 34 N C -1.206 174.310 175.510 0.010 0.000 1.184 34 N CA -0.370 52.686 53.050 0.010 0.000 0.875 34 N CB 2.453 40.946 38.487 0.011 0.000 1.630 34 N HN 0.833 nan 8.380 nan 0.000 0.486 35 T N -1.184 113.376 114.554 0.010 0.000 3.170 35 T HA 0.292 4.581 4.350 -0.102 0.000 0.288 35 T C 0.907 175.614 174.700 0.012 0.000 0.992 35 T CA -0.129 61.977 62.100 0.011 0.000 0.909 35 T CB 0.586 69.459 68.868 0.009 0.000 1.133 35 T HN 0.533 nan 8.240 nan 0.000 0.530 36 K N 1.196 121.603 120.400 0.012 0.000 2.410 36 K HA 0.278 4.537 4.320 -0.102 0.000 0.204 36 K C 1.484 178.093 176.600 0.015 0.000 1.268 36 K CA 0.917 57.211 56.287 0.013 0.000 0.896 36 K CB 0.801 33.308 32.500 0.011 0.000 1.401 36 K HN 0.178 nan 8.250 nan 0.000 0.479 37 V N -2.477 117.446 119.914 0.016 0.000 3.502 37 V HA 0.507 4.566 4.120 -0.102 0.000 0.288 37 V C 0.562 176.669 176.094 0.021 0.000 1.461 37 V CA 0.216 62.526 62.300 0.018 0.000 1.029 37 V CB 0.033 31.867 31.823 0.018 0.000 0.843 37 V HN 0.489 nan 8.190 nan 0.000 0.438 38 G N 0.832 109.644 108.800 0.019 0.000 2.512 38 G HA2 -0.084 3.815 3.960 -0.102 0.000 0.210 38 G HA3 -0.084 3.815 3.960 -0.102 0.000 0.210 38 G C -1.048 173.864 174.900 0.019 0.000 1.295 38 G CA -0.177 44.935 45.100 0.021 0.000 0.934 38 G HN 0.554 nan 8.290 nan 0.000 0.554 39 L N -0.040 121.196 121.223 0.021 0.000 2.409 39 L HA 0.767 5.045 4.340 -0.102 0.000 0.262 39 L C 0.146 177.031 176.870 0.023 0.000 0.992 39 L CA -0.573 54.278 54.840 0.020 0.000 0.817 39 L CB 2.372 44.441 42.059 0.016 0.000 1.350 39 L HN 1.563 nan 8.230 nan 0.000 0.411 40 A N 4.116 126.949 122.820 0.023 0.000 2.410 40 A HA 0.766 5.025 4.320 -0.102 0.000 0.289 40 A C -1.176 176.422 177.584 0.024 0.000 1.200 40 A CA -0.309 51.744 52.037 0.027 0.000 0.751 40 A CB 0.642 19.659 19.000 0.028 0.000 1.161 40 A HN 0.571 nan 8.150 nan 0.000 0.459 41 L N 2.559 123.797 121.223 0.025 0.000 2.341 41 L HA 0.754 5.033 4.340 -0.102 0.000 0.278 41 L C 0.415 177.301 176.870 0.027 0.000 1.005 41 L CA -0.448 54.405 54.840 0.021 0.000 0.818 41 L CB 2.175 44.243 42.059 0.015 0.000 1.259 41 L HN 0.840 nan 8.230 nan 0.000 0.418 42 S N 0.263 115.980 115.700 0.028 0.000 2.720 42 S HA 0.380 4.788 4.470 -0.102 0.000 0.287 42 S C 0.274 174.889 174.600 0.025 0.000 1.168 42 S CA -0.584 57.638 58.200 0.038 0.000 0.832 42 S CB 1.792 65.023 63.200 0.052 0.000 1.166 42 S HN 0.384 nan 8.310 nan 0.000 0.493 43 S N 0.464 116.181 115.700 0.029 0.000 2.603 43 S HA 0.167 4.576 4.470 -0.102 0.000 0.220 43 S C 0.009 174.556 174.600 -0.088 0.000 0.967 43 S CA 0.140 58.321 58.200 -0.032 0.000 0.920 43 S CB -0.569 62.612 63.200 -0.032 0.000 0.773 43 S HN 0.684 nan 8.310 nan 0.000 0.529 44 H N 1.127 120.126 119.070 -0.118 0.000 2.744 44 H HA 0.254 4.748 4.556 -0.103 0.000 0.339 44 H C -2.391 172.892 175.328 -0.075 0.000 1.004 44 H CA -1.886 54.085 56.048 -0.129 0.000 1.257 44 H CB 2.221 31.889 29.762 -0.156 0.000 1.552 44 H HN -0.094 nan 8.280 nan 0.000 0.522 45 P HA -0.130 nan 4.420 nan 0.000 0.218 45 P C 1.612 178.987 177.300 0.126 0.000 1.148 45 P CA 0.737 63.858 63.100 0.035 0.000 0.822 45 P CB 0.743 32.416 31.700 -0.044 0.000 0.784 46 L N -0.594 120.805 121.223 0.292 0.000 2.056 46 L HA -0.118 4.161 4.340 -0.102 0.000 0.207 46 L C 2.794 179.684 176.870 0.033 0.000 1.078 46 L CA 1.598 56.509 54.840 0.118 0.000 0.749 46 L CB -1.186 40.887 42.059 0.023 0.000 0.901 46 L HN -0.047 nan 8.230 nan 0.000 0.433 47 A N -0.641 122.194 122.820 0.025 0.000 1.898 47 A HA -0.166 4.093 4.320 -0.102 0.000 0.216 47 A C 2.505 180.105 177.584 0.025 0.000 1.181 47 A CA 1.912 53.947 52.037 -0.004 0.000 0.620 47 A CB -0.541 18.453 19.000 -0.010 0.000 0.819 47 A HN 0.357 nan 8.150 nan 0.000 0.442 48 S N -0.633 115.093 115.700 0.044 0.000 2.368 48 S HA -0.194 4.215 4.470 -0.102 0.000 0.225 48 S C 1.940 176.556 174.600 0.027 0.000 1.030 48 S CA 1.494 59.714 58.200 0.033 0.000 0.999 48 S CB -0.288 62.930 63.200 0.030 0.000 0.844 48 S HN 0.757 nan 8.310 nan 0.000 0.459 49 E N 0.911 121.128 120.200 0.029 0.000 2.085 49 E HA -0.164 4.125 4.350 -0.102 0.000 0.194 49 E C 1.918 178.530 176.600 0.020 0.000 0.994 49 E CA 1.187 57.601 56.400 0.023 0.000 0.801 49 E CB -0.224 29.491 29.700 0.025 0.000 0.743 49 E HN 0.487 nan 8.360 nan 0.000 0.453 50 I N 0.486 121.067 120.570 0.017 0.000 2.163 50 I HA -0.226 3.882 4.170 -0.102 0.000 0.243 50 I C 2.515 178.645 176.117 0.022 0.000 1.085 50 I CA 1.366 62.676 61.300 0.016 0.000 1.347 50 I CB -0.535 37.472 38.000 0.010 0.000 1.044 50 I HN 0.283 nan 8.210 nan 0.000 0.408 51 G N -0.438 108.377 108.800 0.026 0.000 2.408 51 G HA2 -0.306 3.592 3.960 -0.102 0.000 0.217 51 G HA3 -0.306 3.592 3.960 -0.102 0.000 0.217 51 G C 1.555 176.471 174.900 0.027 0.000 1.150 51 G CA 0.634 45.752 45.100 0.030 0.000 0.776 51 G HN 0.282 nan 8.290 nan 0.000 0.542 52 Q N 0.327 120.141 119.800 0.024 0.000 2.124 52 Q HA -0.015 4.263 4.340 -0.102 0.000 0.202 52 Q C 2.460 178.472 176.000 0.020 0.000 0.977 52 Q CA 1.476 57.292 55.803 0.021 0.000 0.850 52 Q CB -0.167 28.582 28.738 0.019 0.000 0.901 52 Q HN 0.312 nan 8.270 nan 0.000 0.429 53 K N -0.915 119.496 120.400 0.019 0.000 2.063 53 K HA -0.084 4.175 4.320 -0.102 0.000 0.208 53 K C 1.879 178.490 176.600 0.018 0.000 1.048 53 K CA 1.277 57.574 56.287 0.017 0.000 0.928 53 K CB -0.573 31.935 32.500 0.015 0.000 0.713 53 K HN 0.079 nan 8.250 nan 0.000 0.442 54 V N 1.028 120.955 119.914 0.022 0.000 2.392 54 V HA -0.236 3.823 4.120 -0.102 0.000 0.249 54 V C 2.080 178.189 176.094 0.025 0.000 1.059 54 V CA 1.599 63.914 62.300 0.024 0.000 1.051 54 V CB -0.428 31.414 31.823 0.031 0.000 0.658 54 V HN 0.258 nan 8.190 nan 0.000 0.455 55 L N -0.522 120.716 121.223 0.025 0.000 2.093 55 L HA -0.177 4.101 4.340 -0.102 0.000 0.208 55 L C 2.521 179.403 176.870 0.020 0.000 1.085 55 L CA 1.571 56.426 54.840 0.024 0.000 0.755 55 L CB -0.609 41.465 42.059 0.024 0.000 0.904 55 L HN 0.362 nan 8.230 nan 0.000 0.435 56 E N 0.246 120.457 120.200 0.018 0.000 2.110 56 E HA -0.211 4.078 4.350 -0.102 0.000 0.193 56 E C 1.738 178.346 176.600 0.014 0.000 0.988 56 E CA 1.122 57.531 56.400 0.015 0.000 0.804 56 E CB 0.057 29.766 29.700 0.014 0.000 0.745 56 E HN 0.525 nan 8.360 nan 0.000 0.458 57 E N -1.028 119.181 120.200 0.015 0.000 2.489 57 E HA 0.078 4.367 4.350 -0.102 0.000 0.193 57 E C 0.867 177.476 176.600 0.015 0.000 1.057 57 E CA 0.342 56.750 56.400 0.013 0.000 0.866 57 E CB 0.739 30.446 29.700 0.012 0.000 0.916 57 E HN 0.346 nan 8.360 nan 0.000 0.500 58 G N 1.038 109.848 108.800 0.017 0.000 2.184 58 G HA2 -0.194 3.705 3.960 -0.102 0.000 0.206 58 G HA3 -0.194 3.705 3.960 -0.102 0.000 0.206 58 G C 0.510 175.423 174.900 0.022 0.000 0.995 58 G CA -0.460 44.651 45.100 0.018 0.000 0.651 58 G HN 0.456 nan 8.290 nan 0.000 0.511 59 G N 0.299 109.114 108.800 0.025 0.000 2.636 59 G HA2 0.509 4.407 3.960 -0.102 0.000 0.246 59 G HA3 0.509 4.407 3.960 -0.102 0.000 0.246 59 G C 0.377 175.298 174.900 0.035 0.000 1.216 59 G CA 0.500 45.619 45.100 0.032 0.000 0.854 59 G HN 0.989 nan 8.290 nan 0.000 0.572 60 N N -0.813 117.912 118.700 0.043 0.000 2.491 60 N HA 0.463 5.141 4.740 -0.102 0.000 0.279 60 N C 1.291 176.831 175.510 0.049 0.000 1.236 60 N CA -0.068 53.009 53.050 0.044 0.000 0.982 60 N CB 0.906 39.422 38.487 0.048 0.000 1.194 60 N HN 0.445 nan 8.380 nan 0.000 0.582 61 A N -0.143 122.706 122.820 0.048 0.000 1.978 61 A HA -0.108 4.150 4.320 -0.102 0.000 0.220 61 A C 1.962 179.583 177.584 0.062 0.000 1.170 61 A CA 1.287 53.355 52.037 0.050 0.000 0.636 61 A CB -1.018 18.011 19.000 0.047 0.000 0.810 61 A HN 0.625 nan 8.150 nan 0.000 0.448 62 I N 0.326 120.942 120.570 0.076 0.000 2.252 62 I HA -0.191 3.917 4.170 -0.102 0.000 0.245 62 I C 1.909 178.080 176.117 0.090 0.000 1.102 62 I CA 1.491 62.853 61.300 0.103 0.000 1.385 62 I CB -0.402 37.694 38.000 0.159 0.000 1.064 62 I HN 0.233 nan 8.210 nan 0.000 0.414 63 D N 0.912 121.360 120.400 0.080 0.000 2.092 63 D HA -0.213 4.366 4.640 -0.102 0.000 0.193 63 D C 2.310 178.648 176.300 0.064 0.000 0.994 63 D CA 1.871 55.913 54.000 0.070 0.000 0.828 63 D CB -0.381 40.453 40.800 0.057 0.000 0.963 63 D HN 0.370 nan 8.370 nan 0.000 0.450 64 A N 1.228 124.081 122.820 0.055 0.000 1.902 64 A HA -0.073 4.185 4.320 -0.102 0.000 0.217 64 A C 2.357 179.969 177.584 0.048 0.000 1.181 64 A CA 2.366 54.432 52.037 0.048 0.000 0.623 64 A CB -0.731 18.294 19.000 0.041 0.000 0.818 64 A HN 0.250 nan 8.150 nan 0.000 0.443 65 A N -0.597 122.253 122.820 0.049 0.000 1.940 65 A HA -0.035 4.224 4.320 -0.102 0.000 0.219 65 A C 2.231 179.824 177.584 0.014 0.000 1.176 65 A CA 1.897 53.957 52.037 0.038 0.000 0.631 65 A CB -0.873 18.158 19.000 0.052 0.000 0.814 65 A HN 0.398 nan 8.150 nan 0.000 0.446 66 V N -0.366 119.569 119.914 0.035 0.000 2.307 66 V HA -0.205 3.854 4.120 -0.102 0.000 0.245 66 V C 3.053 179.223 176.094 0.127 0.000 1.045 66 V CA 1.841 64.169 62.300 0.046 0.000 1.024 66 V CB -1.181 30.708 31.823 0.109 0.000 0.651 66 V HN 0.618 nan 8.190 nan 0.000 0.449 67 A N -0.042 122.852 122.820 0.124 0.000 1.902 67 A HA -0.181 4.077 4.320 -0.102 0.000 0.217 67 A C 2.181 179.825 177.584 0.101 0.000 1.181 67 A CA 1.933 54.051 52.037 0.135 0.000 0.623 67 A CB -0.550 18.496 19.000 0.076 0.000 0.818 67 A HN 0.506 nan 8.150 nan 0.000 0.443 68 I N -0.340 120.259 120.570 0.049 0.000 2.179 68 I HA -0.211 3.898 4.170 -0.102 0.000 0.242 68 I C 2.742 178.850 176.117 -0.015 0.000 1.088 68 I CA 1.109 62.422 61.300 0.021 0.000 1.357 68 I CB -0.766 37.246 38.000 0.020 0.000 1.051 68 I HN 0.403 nan 8.210 nan 0.000 0.409 69 G N 0.827 109.579 108.800 -0.081 0.000 2.469 69 G HA2 -0.273 3.626 3.960 -0.102 0.000 0.219 69 G HA3 -0.273 3.626 3.960 -0.102 0.000 0.219 69 G C 1.469 176.198 174.900 -0.285 0.000 1.150 69 G CA 0.865 45.828 45.100 -0.228 0.000 0.763 69 G HN 0.245 nan 8.290 nan 0.000 0.561 70 F N 1.357 121.266 119.950 -0.068 0.000 2.234 70 F HA 0.260 4.726 4.527 -0.101 0.000 0.296 70 F C 2.954 178.710 175.800 -0.073 0.000 1.089 70 F CA 0.543 58.497 58.000 -0.076 0.000 1.343 70 F CB -0.423 38.533 39.000 -0.073 0.000 1.040 70 F HN 0.231 nan 8.300 nan 0.000 0.498 71 A N 0.248 123.127 122.820 0.098 0.000 1.902 71 A HA -0.134 4.124 4.320 -0.102 0.000 0.217 71 A C 2.213 179.757 177.584 -0.067 0.000 1.181 71 A CA 1.409 53.444 52.037 -0.004 0.000 0.623 71 A CB -1.098 17.889 19.000 -0.022 0.000 0.818 71 A HN 0.381 nan 8.150 nan 0.000 0.443 72 L N -0.814 120.385 121.223 -0.039 0.000 2.141 72 L HA -0.155 4.124 4.340 -0.102 0.000 0.209 72 L C 2.983 179.845 176.870 -0.014 0.000 1.094 72 L CA 0.786 55.615 54.840 -0.019 0.000 0.763 72 L CB -0.473 41.603 42.059 0.027 0.000 0.908 72 L HN 0.439 nan 8.230 nan 0.000 0.437 73 A N -0.537 122.269 122.820 -0.023 0.000 2.076 73 A HA -0.112 4.147 4.320 -0.102 0.000 0.220 73 A C 2.203 179.804 177.584 0.029 0.000 1.160 73 A CA 1.702 53.736 52.037 -0.005 0.000 0.653 73 A CB -0.415 18.587 19.000 0.002 0.000 0.801 73 A HN 0.250 nan 8.150 nan 0.000 0.455 74 V N -0.698 119.216 119.914 -0.001 0.000 2.521 74 V HA -0.086 3.973 4.120 -0.102 0.000 0.239 74 V C 2.407 178.490 176.094 -0.019 0.000 1.053 74 V CA 1.449 63.755 62.300 0.010 0.000 1.073 74 V CB -0.153 31.649 31.823 -0.036 0.000 0.746 74 V HN 0.501 nan 8.190 nan 0.000 0.476 75 V N -2.149 117.573 119.914 -0.318 0.000 3.406 75 V HA 0.152 4.211 4.120 -0.102 0.000 0.263 75 V C 1.128 177.084 176.094 -0.231 0.000 1.172 75 V CA 1.207 63.030 62.300 -0.795 0.000 1.140 75 V CB -0.621 30.384 31.823 -1.363 0.000 0.784 75 V HN 0.639 nan 8.190 nan 0.000 0.467 76 H N 1.462 120.474 119.070 -0.097 0.000 2.511 76 H HA 0.442 4.936 4.556 -0.104 0.000 0.228 76 H C -2.241 173.129 175.328 0.070 0.000 1.424 76 H CA -2.335 53.738 56.048 0.041 0.000 1.321 76 H CB 1.175 30.957 29.762 0.035 0.000 1.720 76 H HN 0.222 nan 8.280 nan 0.000 0.512 77 P HA -0.042 nan 4.420 nan 0.000 0.230 77 P C 1.225 178.505 177.300 -0.034 0.000 1.158 77 P CA 0.928 64.097 63.100 0.115 0.000 0.769 77 P CB 0.218 32.112 31.700 0.324 0.000 0.807 78 A N -0.051 122.723 122.820 -0.076 0.000 2.019 78 A HA 0.132 4.390 4.320 -0.102 0.000 0.219 78 A C 2.089 179.530 177.584 -0.239 0.000 1.164 78 A CA 2.078 54.035 52.037 -0.134 0.000 0.644 78 A CB -0.708 18.264 19.000 -0.047 0.000 0.805 78 A HN 0.318 nan 8.150 nan 0.000 0.449 79 A N -2.008 120.559 122.820 -0.421 0.000 1.704 79 A HA 0.513 4.772 4.320 -0.102 0.000 0.211 79 A C 1.409 178.832 177.584 -0.267 0.000 1.792 79 A CA 0.740 52.563 52.037 -0.356 0.000 1.264 79 A CB -0.824 17.930 19.000 -0.409 0.000 1.235 79 A HN 1.022 nan 8.150 nan 0.000 0.440 80 G N 1.050 109.664 108.800 -0.311 0.000 2.432 80 G HA2 0.411 4.309 3.960 -0.102 0.000 0.239 80 G HA3 0.411 4.309 3.960 -0.102 0.000 0.239 80 G C -0.347 174.497 174.900 -0.093 0.000 1.291 80 G CA 0.660 45.689 45.100 -0.119 0.000 0.863 80 G HN 1.143 nan 8.290 nan 0.000 0.560 81 N N -0.914 117.733 118.700 -0.089 0.000 2.961 81 N HA 0.323 5.002 4.740 -0.102 0.000 0.245 81 N C 0.144 175.579 175.510 -0.124 0.000 1.404 81 N CA -0.655 52.346 53.050 -0.082 0.000 0.880 81 N CB 1.133 39.566 38.487 -0.089 0.000 1.461 81 N HN 0.508 nan 8.380 nan 0.000 0.510 82 I N -4.441 116.066 120.570 -0.105 0.000 4.181 82 I HA 0.525 4.633 4.170 -0.102 0.000 0.331 82 I C 0.931 176.925 176.117 -0.205 0.000 1.312 82 I CA -0.213 60.962 61.300 -0.209 0.000 1.146 82 I CB 0.590 38.493 38.000 -0.162 0.000 1.074 82 I HN 0.631 nan 8.210 nan 0.000 0.402 83 G N 1.308 110.072 108.800 -0.061 0.000 3.233 83 G HA2 0.537 4.435 3.960 -0.102 0.000 0.227 83 G HA3 0.537 4.435 3.960 -0.102 0.000 0.227 83 G C 0.464 175.339 174.900 -0.041 0.000 1.175 83 G CA 0.426 45.530 45.100 0.007 0.000 0.781 83 G HN 0.534 nan 8.290 nan 0.000 0.542 84 G N -1.018 107.728 108.800 -0.089 0.000 3.302 84 G HA2 0.712 4.610 3.960 -0.102 0.000 0.170 84 G HA3 0.712 4.610 3.960 -0.102 0.000 0.170 84 G C -0.115 174.725 174.900 -0.101 0.000 1.119 84 G CA -0.061 44.985 45.100 -0.089 0.000 0.826 84 G HN 0.772 nan 8.290 nan 0.000 0.646 85 G N -2.947 105.786 108.800 -0.112 0.000 2.488 85 G HA2 0.721 4.620 3.960 -0.102 0.000 0.301 85 G HA3 0.721 4.620 3.960 -0.102 0.000 0.301 85 G C -0.527 174.141 174.900 -0.385 0.000 1.339 85 G CA 0.416 45.436 45.100 -0.133 0.000 0.803 85 G HN 1.878 nan 8.290 nan 0.000 0.482 86 G N -1.986 106.188 108.800 -1.042 0.000 2.335 86 G HA2 0.616 4.515 3.960 -0.102 0.000 0.291 86 G HA3 0.616 4.515 3.960 -0.102 0.000 0.291 86 G C -2.137 171.327 174.900 -2.393 0.000 1.261 86 G CA -0.578 43.648 45.100 -1.457 0.000 0.871 86 G HN 0.896 nan 8.290 nan 0.000 0.491 87 F N 0.083 119.433 119.950 -1.000 0.000 2.588 87 F HA 0.814 5.280 4.527 -0.102 0.000 0.310 87 F C 0.372 176.077 175.800 -0.158 0.000 1.082 87 F CA -0.573 57.084 58.000 -0.573 0.000 0.929 87 F CB 2.627 41.459 39.000 -0.280 0.000 1.254 87 F HN 0.788 nan 8.300 nan 0.000 0.455 88 A N 1.780 124.752 122.820 0.254 0.000 2.330 88 A HA 0.818 5.076 4.320 -0.102 0.000 0.313 88 A C -1.536 176.157 177.584 0.182 0.000 1.124 88 A CA -0.731 51.454 52.037 0.247 0.000 0.774 88 A CB 1.201 20.378 19.000 0.295 0.000 1.198 88 A HN 0.544 nan 8.150 nan 0.000 0.465 89 V N 3.873 123.868 119.914 0.135 0.000 2.398 89 V HA 0.481 4.540 4.120 -0.102 0.000 0.286 89 V C -0.376 175.781 176.094 0.106 0.000 1.026 89 V CA -0.147 62.216 62.300 0.106 0.000 0.868 89 V CB 1.208 33.069 31.823 0.062 0.000 0.982 89 V HN 0.738 nan 8.190 nan 0.000 0.443 90 I N 4.147 124.778 120.570 0.103 0.000 2.466 90 I HA 0.418 4.527 4.170 -0.102 0.000 0.289 90 I C -0.824 175.322 176.117 0.048 0.000 1.026 90 I CA -0.647 60.688 61.300 0.059 0.000 1.078 90 I CB 1.945 39.949 38.000 0.006 0.000 1.249 90 I HN 0.696 nan 8.210 nan 0.000 0.429 91 H N 6.448 125.495 119.070 -0.038 0.000 2.476 91 H HA 0.650 5.157 4.556 -0.083 0.000 0.328 91 H C -1.410 173.873 175.328 -0.075 0.000 1.073 91 H CA -0.315 55.706 56.048 -0.045 0.000 1.229 91 H CB 1.146 30.899 29.762 -0.015 0.000 1.432 91 H HN 0.447 nan 8.280 nan 0.000 0.477 92 L N 4.278 125.132 121.223 -0.615 0.000 2.375 92 L HA 0.425 4.704 4.340 -0.102 0.000 0.268 92 L C 1.429 178.038 176.870 -0.436 0.000 1.058 92 L CA -0.382 54.203 54.840 -0.425 0.000 0.803 92 L CB 1.441 43.293 42.059 -0.344 0.000 1.212 92 L HN 0.865 nan 8.230 nan 0.000 0.451 93 A N 1.550 124.255 122.820 -0.192 0.000 2.024 93 A HA -0.197 4.062 4.320 -0.102 0.000 0.220 93 A C 1.661 179.188 177.584 -0.095 0.000 1.164 93 A CA 1.951 53.931 52.037 -0.094 0.000 0.643 93 A CB -0.763 18.216 19.000 -0.034 0.000 0.806 93 A HN 0.938 nan 8.150 nan 0.000 0.451 94 N N -1.156 117.473 118.700 -0.118 0.000 2.521 94 N HA 0.217 4.895 4.740 -0.102 0.000 0.188 94 N C 1.026 176.481 175.510 -0.093 0.000 1.146 94 N CA 1.368 54.370 53.050 -0.080 0.000 0.893 94 N CB -0.326 38.127 38.487 -0.057 0.000 0.975 94 N HN 0.811 nan 8.380 nan 0.000 0.451 95 G N -0.802 107.888 108.800 -0.184 0.000 2.194 95 G HA2 -0.254 3.645 3.960 -0.102 0.000 0.236 95 G HA3 -0.254 3.645 3.960 -0.102 0.000 0.236 95 G C -0.360 174.449 174.900 -0.152 0.000 0.987 95 G CA -0.009 45.012 45.100 -0.132 0.000 0.635 95 G HN 0.473 nan 8.290 nan 0.000 0.520 96 E N 1.044 121.130 120.200 -0.191 0.000 2.343 96 E HA 0.395 4.684 4.350 -0.102 0.000 0.269 96 E C -0.309 176.213 176.600 -0.131 0.000 1.047 96 E CA -0.437 55.896 56.400 -0.112 0.000 0.874 96 E CB 0.527 30.178 29.700 -0.082 0.000 1.033 96 E HN 0.360 nan 8.360 nan 0.000 0.409 97 N N 1.226 119.914 118.700 -0.020 0.000 2.314 97 N HA 0.417 5.096 4.740 -0.102 0.000 0.304 97 N C -0.802 174.735 175.510 0.044 0.000 1.073 97 N CA -0.435 52.632 53.050 0.028 0.000 0.822 97 N CB 2.207 40.746 38.487 0.087 0.000 1.280 97 N HN 0.263 nan 8.380 nan 0.000 0.489 98 V N -2.346 117.611 119.914 0.072 0.000 3.087 98 V HA 0.967 5.025 4.120 -0.102 0.000 0.306 98 V C -1.007 175.221 176.094 0.223 0.000 1.187 98 V CA -1.098 61.307 62.300 0.175 0.000 0.999 98 V CB 1.515 33.483 31.823 0.242 0.000 1.049 98 V HN 0.751 nan 8.190 nan 0.000 0.431 99 A N 3.003 125.984 122.820 0.268 0.000 2.355 99 A HA 0.893 5.152 4.320 -0.102 0.000 0.317 99 A C -1.210 176.501 177.584 0.211 0.000 1.094 99 A CA -0.656 51.501 52.037 0.200 0.000 0.764 99 A CB 1.554 20.613 19.000 0.099 0.000 1.230 99 A HN 1.517 nan 8.150 nan 0.000 0.448 100 L N 2.182 123.464 121.223 0.099 0.000 2.287 100 L HA 0.525 4.803 4.340 -0.102 0.000 0.287 100 L C -0.703 176.192 176.870 0.041 0.000 1.022 100 L CA -0.198 54.535 54.840 -0.179 0.000 0.814 100 L CB 1.387 43.238 42.059 -0.345 0.000 1.217 100 L HN 0.681 nan 8.230 nan 0.000 0.420 101 D N 4.662 125.059 120.400 -0.004 0.000 2.396 101 D HA 0.189 4.768 4.640 -0.102 0.000 0.225 101 D C -0.473 175.837 176.300 0.016 0.000 1.121 101 D CA -0.340 53.720 54.000 0.099 0.000 0.853 101 D CB 0.307 41.196 40.800 0.148 0.000 1.043 101 D HN 0.365 nan 8.370 nan 0.000 0.500 102 F N 2.102 121.948 119.950 -0.174 0.000 2.881 102 F HA 0.483 4.947 4.527 -0.104 0.000 0.343 102 F C 0.226 175.930 175.800 -0.159 0.000 1.233 102 F CA -1.340 56.603 58.000 -0.096 0.000 1.262 102 F CB -0.187 38.737 39.000 -0.126 0.000 0.980 102 F HN 0.022 nan 8.300 nan 0.000 0.506 103 R N 1.986 122.288 120.500 -0.330 0.000 2.594 103 R HA 0.226 4.505 4.340 -0.102 0.000 0.272 103 R C -0.151 176.172 176.300 0.039 0.000 1.074 103 R CA -0.086 55.812 56.100 -0.338 0.000 1.105 103 R CB 0.334 30.466 30.300 -0.280 0.000 1.008 103 R HN 0.432 nan 8.270 nan 0.000 0.472 104 E N 2.146 122.350 120.200 0.007 0.000 2.418 104 E HA 0.063 4.352 4.350 -0.102 0.000 0.261 104 E C -0.467 176.228 176.600 0.160 0.000 1.070 104 E CA 0.593 57.071 56.400 0.129 0.000 0.931 104 E CB 0.467 30.191 29.700 0.040 0.000 0.954 104 E HN 0.368 nan 8.360 nan 0.000 0.439 105 K N 0.972 121.509 120.400 0.230 0.000 2.164 105 K HA 0.567 4.826 4.320 -0.102 0.000 0.258 105 K C -0.643 176.009 176.600 0.086 0.000 0.951 105 K CA -0.934 55.428 56.287 0.124 0.000 0.844 105 K CB 1.802 34.380 32.500 0.131 0.000 1.099 105 K HN 0.566 nan 8.250 nan 0.000 0.435 106 A N 3.895 126.726 122.820 0.018 0.000 2.511 106 A HA 0.190 4.448 4.320 -0.102 0.000 0.242 106 A C -2.138 175.469 177.584 0.038 0.000 1.069 106 A CA -0.834 51.215 52.037 0.020 0.000 0.763 106 A CB -0.593 18.387 19.000 -0.034 0.000 1.001 106 A HN 0.419 nan 8.150 nan 0.000 0.498 107 P HA 0.035 nan 4.420 nan 0.000 0.269 107 P C 0.902 178.226 177.300 0.041 0.000 1.211 107 P CA -0.197 62.938 63.100 0.060 0.000 0.781 107 P CB 0.330 32.061 31.700 0.052 0.000 0.877 108 L N 0.745 121.998 121.223 0.052 0.000 2.189 108 L HA -0.198 4.081 4.340 -0.102 0.000 0.214 108 L C 1.694 178.580 176.870 0.028 0.000 1.097 108 L CA 1.751 56.618 54.840 0.045 0.000 0.764 108 L CB -0.583 41.506 42.059 0.049 0.000 0.900 108 L HN 0.419 nan 8.230 nan 0.000 0.436 109 K N -0.325 120.085 120.400 0.017 0.000 2.372 109 K HA 0.279 4.538 4.320 -0.102 0.000 0.200 109 K C 0.558 177.144 176.600 -0.024 0.000 1.022 109 K CA -0.204 56.083 56.287 0.000 0.000 1.125 109 K CB 0.569 33.069 32.500 0.000 0.000 0.855 109 K HN 0.151 nan 8.250 nan 0.000 0.524 110 A N 1.903 124.707 122.820 -0.026 0.000 2.445 110 A HA 0.222 4.480 4.320 -0.102 0.000 0.242 110 A C 0.481 178.027 177.584 -0.063 0.000 1.075 110 A CA 0.201 52.201 52.037 -0.062 0.000 0.777 110 A CB 0.147 19.120 19.000 -0.044 0.000 1.013 110 A HN 0.268 nan 8.150 nan 0.000 0.493 111 T N -1.169 113.327 114.554 -0.097 0.000 2.896 111 T HA 0.429 4.718 4.350 -0.102 0.000 0.297 111 T C 0.769 175.427 174.700 -0.070 0.000 1.108 111 T CA -0.460 61.599 62.100 -0.069 0.000 1.004 111 T CB 1.578 70.408 68.868 -0.063 0.000 1.159 111 T HN 0.668 nan 8.240 nan 0.000 0.499 112 K N 0.664 121.044 120.400 -0.032 0.000 2.059 112 K HA -0.158 4.101 4.320 -0.102 0.000 0.212 112 K C 0.785 177.383 176.600 -0.003 0.000 1.050 112 K CA 1.833 58.115 56.287 -0.008 0.000 0.927 112 K CB -0.175 32.327 32.500 0.003 0.000 0.714 112 K HN 0.552 nan 8.250 nan 0.000 0.447 113 N N 0.811 119.497 118.700 -0.023 0.000 2.279 113 N HA 0.031 4.710 4.740 -0.102 0.000 0.226 113 N C 1.071 176.543 175.510 -0.063 0.000 1.126 113 N CA 0.170 53.213 53.050 -0.012 0.000 0.846 113 N CB 0.398 38.884 38.487 -0.002 0.000 1.050 113 N HN 0.449 nan 8.380 nan 0.000 0.502 114 M N -1.982 117.511 119.600 -0.179 0.000 2.346 114 M HA 0.006 4.424 4.480 -0.102 0.000 0.263 114 M C 0.097 176.144 176.300 -0.422 0.000 1.064 114 M CA 1.565 56.651 55.300 -0.356 0.000 1.083 114 M CB -0.477 31.789 32.600 -0.556 0.000 1.399 114 M HN -0.138 nan 8.290 nan 0.000 0.435 115 F N 1.397 121.353 119.950 0.011 0.000 2.641 115 F HA 0.494 4.959 4.527 -0.102 0.000 0.302 115 F C 0.250 176.057 175.800 0.011 0.000 1.098 115 F CA -0.459 57.549 58.000 0.013 0.000 1.318 115 F CB -0.022 38.984 39.000 0.010 0.000 1.035 115 F HN 0.013 nan 8.300 nan 0.000 0.551 116 L N 0.170 121.462 121.223 0.115 0.000 2.334 116 L HA 0.410 4.688 4.340 -0.102 0.000 0.272 116 L C -0.060 176.840 176.870 0.049 0.000 1.020 116 L CA -1.254 53.634 54.840 0.079 0.000 0.812 116 L CB 1.066 43.158 42.059 0.056 0.000 1.264 116 L HN -0.005 nan 8.230 nan 0.000 0.439 117 D N 0.044 120.470 120.400 0.044 0.000 2.478 117 D HA 0.088 4.667 4.640 -0.102 0.000 0.269 117 D C 0.662 176.975 176.300 0.021 0.000 1.232 117 D CA -0.660 53.359 54.000 0.031 0.000 1.059 117 D CB 0.576 41.395 40.800 0.031 0.000 1.104 117 D HN 0.567 nan 8.370 nan 0.000 0.566 118 K N -1.204 119.206 120.400 0.017 0.000 2.362 118 K HA -0.133 4.125 4.320 -0.102 0.000 0.200 118 K C 1.411 178.019 176.600 0.012 0.000 1.046 118 K CA 1.026 57.321 56.287 0.012 0.000 0.952 118 K CB -0.260 32.246 32.500 0.010 0.000 0.753 118 K HN 0.386 nan 8.250 nan 0.000 0.466 119 Q N 0.254 120.063 119.800 0.015 0.000 2.425 119 Q HA 0.086 4.365 4.340 -0.102 0.000 0.204 119 Q C 0.564 176.574 176.000 0.015 0.000 0.933 119 Q CA 0.470 56.281 55.803 0.014 0.000 0.939 119 Q CB 0.604 29.350 28.738 0.013 0.000 1.044 119 Q HN 0.676 nan 8.270 nan 0.000 0.513 120 G N 1.439 110.250 108.800 0.019 0.000 2.132 120 G HA2 -0.183 3.715 3.960 -0.102 0.000 0.234 120 G HA3 -0.183 3.715 3.960 -0.102 0.000 0.234 120 G C -0.227 174.689 174.900 0.027 0.000 0.989 120 G CA -0.240 44.873 45.100 0.022 0.000 0.676 120 G HN 0.195 nan 8.290 nan 0.000 0.522 121 N N -0.245 118.472 118.700 0.028 0.000 2.456 121 N HA 0.509 5.188 4.740 -0.102 0.000 0.296 121 N C 0.595 176.131 175.510 0.042 0.000 1.102 121 N CA -0.454 52.614 53.050 0.030 0.000 0.924 121 N CB 1.889 40.390 38.487 0.023 0.000 1.186 121 N HN 0.048 nan 8.380 nan 0.000 0.492 122 V N 1.534 121.474 119.914 0.043 0.000 2.617 122 V HA -0.046 4.013 4.120 -0.102 0.000 0.304 122 V C 0.409 176.537 176.094 0.057 0.000 1.040 122 V CA -0.054 62.281 62.300 0.057 0.000 1.149 122 V CB 0.482 32.326 31.823 0.034 0.000 0.914 122 V HN 0.274 nan 8.190 nan 0.000 0.487 123 V N 8.679 128.644 119.914 0.086 0.000 2.405 123 V HA 0.173 4.232 4.120 -0.102 0.000 0.264 123 V C -1.918 174.214 176.094 0.063 0.000 1.048 123 V CA -1.471 60.876 62.300 0.079 0.000 0.966 123 V CB 0.784 32.671 31.823 0.107 0.000 1.015 123 V HN 0.816 nan 8.190 nan 0.000 0.477 124 P HA 0.083 nan 4.420 nan 0.000 0.262 124 P C 0.499 177.814 177.300 0.025 0.000 1.182 124 P CA 0.125 63.237 63.100 0.021 0.000 0.761 124 P CB 0.261 31.971 31.700 0.016 0.000 0.795 125 K N 0.506 120.906 120.400 0.000 0.000 3.529 125 K HA -0.200 4.058 4.320 -0.102 0.000 0.313 125 K C 0.981 177.593 176.600 0.019 0.000 1.316 125 K CA 0.632 56.919 56.287 -0.000 0.000 0.988 125 K CB -2.035 30.477 32.500 0.021 0.000 1.252 125 K HN 0.331 nan 8.250 nan 0.000 0.438 126 L N 1.541 122.794 121.223 0.051 0.000 2.131 126 L HA -0.052 4.227 4.340 -0.102 0.000 0.210 126 L C 2.118 179.010 176.870 0.036 0.000 1.092 126 L CA 2.606 57.536 54.840 0.150 0.000 0.759 126 L CB -0.442 41.798 42.059 0.301 0.000 0.903 126 L HN 0.368 nan 8.230 nan 0.000 0.435 127 S N -2.728 112.767 115.700 -0.342 0.000 2.593 127 S HA 0.055 4.464 4.470 -0.102 0.000 0.217 127 S C 1.414 175.801 174.600 -0.355 0.000 0.966 127 S CA 0.450 58.160 58.200 -0.817 0.000 0.914 127 S CB -0.134 62.388 63.200 -1.130 0.000 0.776 127 S HN 0.630 nan 8.310 nan 0.000 0.523 128 E N 0.316 120.410 120.200 -0.176 0.000 2.367 128 E HA 0.176 4.465 4.350 -0.102 0.000 0.204 128 E C -0.756 175.811 176.600 -0.054 0.000 0.840 128 E CA 0.047 56.380 56.400 -0.111 0.000 1.051 128 E CB 0.314 29.960 29.700 -0.090 0.000 1.051 128 E HN 0.394 nan 8.360 nan 0.000 0.509 129 D N 0.228 120.631 120.400 0.006 0.000 2.375 129 D HA 0.489 5.067 4.640 -0.102 0.000 0.247 129 D C 0.350 176.719 176.300 0.115 0.000 1.061 129 D CA 0.424 54.472 54.000 0.081 0.000 0.834 129 D CB 1.756 42.656 40.800 0.167 0.000 1.247 129 D HN 0.242 nan 8.370 nan 0.000 0.489 130 G N 0.689 109.452 108.800 -0.062 0.000 2.582 130 G HA2 -0.269 3.630 3.960 -0.102 0.000 0.222 130 G HA3 -0.269 3.630 3.960 -0.102 0.000 0.222 130 G C 0.016 174.803 174.900 -0.188 0.000 1.311 130 G CA -0.536 44.437 45.100 -0.211 0.000 0.915 130 G HN 0.390 nan 8.290 nan 0.000 0.528 131 Y N -0.535 119.714 120.300 -0.084 0.000 2.420 131 Y HA 0.244 4.733 4.550 -0.102 0.000 0.292 131 Y C 2.831 178.750 175.900 0.031 0.000 1.119 131 Y CA 1.313 59.390 58.100 -0.039 0.000 1.229 131 Y CB -0.167 38.282 38.460 -0.017 0.000 1.026 131 Y HN 0.372 nan 8.280 nan 0.000 0.554 132 L N -0.177 121.183 121.223 0.228 0.000 2.376 132 L HA 0.060 4.338 4.340 -0.102 0.000 0.219 132 L C 2.178 179.225 176.870 0.294 0.000 1.133 132 L CA 1.150 56.123 54.840 0.221 0.000 0.816 132 L CB -0.678 41.511 42.059 0.217 0.000 0.933 132 L HN 0.128 nan 8.230 nan 0.000 0.449 133 A N -0.640 122.296 122.820 0.195 0.000 2.168 133 A HA 0.336 4.594 4.320 -0.102 0.000 0.215 133 A C 1.341 178.966 177.584 0.068 0.000 1.152 133 A CA 0.654 52.753 52.037 0.102 0.000 0.716 133 A CB -0.802 18.188 19.000 -0.017 0.000 0.794 133 A HN 0.370 nan 8.150 nan 0.000 0.465 134 A N 0.071 122.932 122.820 0.067 0.000 2.328 134 A HA 0.578 4.836 4.320 -0.102 0.000 0.284 134 A C 0.742 178.370 177.584 0.074 0.000 1.160 134 A CA 0.114 52.172 52.037 0.034 0.000 0.818 134 A CB 0.124 19.124 19.000 -0.001 0.000 1.087 134 A HN 0.652 nan 8.150 nan 0.000 0.504 135 G N 0.164 108.999 108.800 0.058 0.000 2.528 135 G HA2 0.472 4.371 3.960 -0.102 0.000 0.289 135 G HA3 0.472 4.371 3.960 -0.102 0.000 0.289 135 G C -0.258 174.695 174.900 0.089 0.000 1.192 135 G CA -0.522 44.624 45.100 0.077 0.000 0.921 135 G HN 0.789 nan 8.290 nan 0.000 0.512 136 V N 2.441 122.437 119.914 0.136 0.000 2.450 136 V HA 0.098 4.157 4.120 -0.102 0.000 0.281 136 V C -1.725 174.426 176.094 0.095 0.000 1.019 136 V CA -0.790 61.616 62.300 0.177 0.000 1.062 136 V CB 0.897 32.898 31.823 0.296 0.000 0.979 136 V HN 0.485 nan 8.190 nan 0.000 0.477 137 P HA 0.102 nan 4.420 nan 0.000 0.265 137 P C 0.825 177.889 177.300 -0.394 0.000 1.193 137 P CA 0.470 63.525 63.100 -0.076 0.000 0.765 137 P CB 0.783 32.506 31.700 0.039 0.000 0.823 138 G N 1.525 110.075 108.800 -0.417 0.000 2.850 138 G HA2 -0.061 3.837 3.960 -0.102 0.000 0.211 138 G HA3 -0.061 3.837 3.960 -0.102 0.000 0.211 138 G C 1.239 176.041 174.900 -0.164 0.000 1.124 138 G CA 0.194 44.965 45.100 -0.548 0.000 0.769 138 G HN 0.344 nan 8.290 nan 0.000 0.535 139 T N 1.448 115.912 114.554 -0.149 0.000 2.665 139 T HA -0.175 4.113 4.350 -0.102 0.000 0.268 139 T C 2.552 176.965 174.700 -0.478 0.000 1.035 139 T CA 1.693 63.638 62.100 -0.259 0.000 1.151 139 T CB -0.243 68.468 68.868 -0.262 0.000 0.862 139 T HN 0.050 nan 8.240 nan 0.000 0.438 140 V N 1.481 121.121 119.914 -0.456 0.000 2.358 140 V HA -0.132 3.926 4.120 -0.102 0.000 0.246 140 V C 2.844 178.895 176.094 -0.072 0.000 1.047 140 V CA 1.622 63.739 62.300 -0.305 0.000 1.035 140 V CB -1.173 30.358 31.823 -0.487 0.000 0.658 140 V HN 0.537 nan 8.190 nan 0.000 0.452 141 A N 0.540 123.386 122.820 0.044 0.000 1.933 141 A HA -0.057 4.201 4.320 -0.102 0.000 0.218 141 A C 2.399 179.923 177.584 -0.101 0.000 1.175 141 A CA 1.844 53.890 52.037 0.014 0.000 0.628 141 A CB -1.112 17.861 19.000 -0.044 0.000 0.814 141 A HN 0.521 nan 8.150 nan 0.000 0.444 142 G N -0.802 107.817 108.800 -0.302 0.000 2.402 142 G HA2 -0.176 3.722 3.960 -0.102 0.000 0.216 142 G HA3 -0.176 3.722 3.960 -0.102 0.000 0.216 142 G C 1.513 176.051 174.900 -0.603 0.000 1.162 142 G CA 1.213 45.927 45.100 -0.643 0.000 0.777 142 G HN 0.322 nan 8.290 nan 0.000 0.539 143 M N 0.565 119.813 119.600 -0.588 0.000 2.080 143 M HA -0.047 4.372 4.480 -0.102 0.000 0.260 143 M C 2.251 178.503 176.300 -0.081 0.000 1.068 143 M CA 1.354 56.444 55.300 -0.350 0.000 1.109 143 M CB -1.181 31.162 32.600 -0.429 0.000 1.342 143 M HN 0.453 nan 8.290 nan 0.000 0.405 144 E N 0.008 120.199 120.200 -0.016 0.000 2.072 144 E HA -0.127 4.161 4.350 -0.102 0.000 0.191 144 E C 2.012 178.657 176.600 0.076 0.000 0.985 144 E CA 1.251 57.689 56.400 0.063 0.000 0.801 144 E CB 0.086 29.837 29.700 0.086 0.000 0.750 144 E HN 0.426 nan 8.360 nan 0.000 0.452 145 A N 1.675 124.533 122.820 0.063 0.000 1.877 145 A HA -0.233 4.026 4.320 -0.102 0.000 0.216 145 A C 2.303 180.103 177.584 0.360 0.000 1.186 145 A CA 2.227 54.378 52.037 0.191 0.000 0.620 145 A CB -0.785 18.283 19.000 0.114 0.000 0.822 145 A HN 0.542 nan 8.150 nan 0.000 0.443 146 M N -1.684 118.080 119.600 0.273 0.000 2.175 146 M HA 0.007 4.425 4.480 -0.102 0.000 0.264 146 M C 2.026 178.498 176.300 0.287 0.000 1.063 146 M CA 1.868 57.431 55.300 0.438 0.000 1.119 146 M CB -0.586 32.213 32.600 0.331 0.000 1.377 146 M HN 0.206 nan 8.290 nan 0.000 0.415 147 L N 1.067 122.390 121.223 0.166 0.000 2.012 147 L HA -0.137 4.142 4.340 -0.102 0.000 0.210 147 L C 2.470 179.393 176.870 0.088 0.000 1.073 147 L CA 1.981 56.894 54.840 0.122 0.000 0.748 147 L CB -0.648 41.469 42.059 0.097 0.000 0.891 147 L HN 0.302 nan 8.230 nan 0.000 0.431 148 K N -0.660 119.786 120.400 0.077 0.000 2.032 148 K HA -0.256 4.003 4.320 -0.102 0.000 0.209 148 K C 2.262 178.827 176.600 -0.057 0.000 1.048 148 K CA 1.919 58.221 56.287 0.025 0.000 0.927 148 K CB -0.208 32.316 32.500 0.039 0.000 0.712 148 K HN 0.296 nan 8.250 nan 0.000 0.441 149 K N -0.612 119.718 120.400 -0.117 0.000 2.116 149 K HA -0.092 4.167 4.320 -0.102 0.000 0.203 149 K C 0.933 177.181 176.600 -0.586 0.000 1.052 149 K CA 1.206 57.200 56.287 -0.487 0.000 0.952 149 K CB 0.279 32.250 32.500 -0.881 0.000 0.729 149 K HN 0.112 nan 8.250 nan 0.000 0.446 150 Y N -1.264 119.042 120.300 0.011 0.000 2.540 150 Y HA 0.305 4.797 4.550 -0.097 0.000 0.257 150 Y C 0.839 176.756 175.900 0.028 0.000 1.090 150 Y CA -0.366 57.739 58.100 0.008 0.000 1.242 150 Y CB 0.604 39.084 38.460 0.032 0.000 1.325 150 Y HN -0.030 nan 8.280 nan 0.000 0.544 151 G N 0.050 108.946 108.800 0.160 0.000 2.580 151 G HA2 0.381 4.279 3.960 -0.102 0.000 0.278 151 G HA3 0.381 4.279 3.960 -0.102 0.000 0.278 151 G C 0.868 175.812 174.900 0.073 0.000 1.212 151 G CA 0.396 45.564 45.100 0.114 0.000 0.939 151 G HN 0.196 nan 8.290 nan 0.000 0.513 152 T N -3.355 111.234 114.554 0.058 0.000 2.986 152 T HA 0.321 4.610 4.350 -0.102 0.000 0.264 152 T C 0.709 175.427 174.700 0.031 0.000 0.964 152 T CA 0.032 62.156 62.100 0.039 0.000 0.895 152 T CB 0.249 69.138 68.868 0.036 0.000 1.163 152 T HN 0.359 nan 8.240 nan 0.000 0.517 153 K N 1.119 121.540 120.400 0.035 0.000 2.168 153 K HA 0.740 4.999 4.320 -0.102 0.000 0.239 153 K C -0.207 176.407 176.600 0.024 0.000 0.999 153 K CA -0.795 55.508 56.287 0.026 0.000 0.900 153 K CB 1.157 33.673 32.500 0.027 0.000 1.111 153 K HN 0.226 nan 8.250 nan 0.000 0.452 154 K N 1.290 121.698 120.400 0.014 0.000 2.172 154 K HA 0.113 4.372 4.320 -0.102 0.000 0.276 154 K C 0.681 177.281 176.600 0.000 0.000 1.013 154 K CA -0.377 55.914 56.287 0.007 0.000 0.913 154 K CB 0.564 33.063 32.500 -0.001 0.000 1.055 154 K HN 0.607 nan 8.250 nan 0.000 0.461 155 L N 1.986 123.209 121.223 -0.001 0.000 2.089 155 L HA -0.178 4.101 4.340 -0.102 0.000 0.213 155 L C 2.385 179.210 176.870 -0.076 0.000 1.079 155 L CA 2.617 57.442 54.840 -0.026 0.000 0.758 155 L CB -0.674 41.371 42.059 -0.022 0.000 0.891 155 L HN 0.814 nan 8.230 nan 0.000 0.433 156 S N -1.199 114.465 115.700 -0.060 0.000 2.387 156 S HA -0.255 4.153 4.470 -0.102 0.000 0.230 156 S C 1.854 176.416 174.600 -0.063 0.000 1.035 156 S CA 1.550 59.709 58.200 -0.069 0.000 1.014 156 S CB -0.120 63.053 63.200 -0.045 0.000 0.836 156 S HN 0.581 nan 8.310 nan 0.000 0.466 157 Q N 0.458 120.234 119.800 -0.040 0.000 2.137 157 Q HA 0.202 4.481 4.340 -0.102 0.000 0.198 157 Q C 1.994 177.977 176.000 -0.029 0.000 0.960 157 Q CA 0.867 56.653 55.803 -0.028 0.000 0.847 157 Q CB -0.163 28.568 28.738 -0.011 0.000 0.915 157 Q HN 0.459 nan 8.270 nan 0.000 0.448 158 L N -0.546 120.661 121.223 -0.026 0.000 2.313 158 L HA 0.054 4.333 4.340 -0.102 0.000 0.214 158 L C 1.943 178.793 176.870 -0.034 0.000 1.119 158 L CA 0.537 55.377 54.840 -0.001 0.000 0.809 158 L CB -0.027 42.058 42.059 0.043 0.000 0.933 158 L HN 0.225 nan 8.230 nan 0.000 0.449 159 I N -0.772 119.717 120.570 -0.135 0.000 3.427 159 I HA -0.128 3.981 4.170 -0.102 0.000 0.288 159 I C 1.719 177.742 176.117 -0.157 0.000 1.249 159 I CA 0.421 61.567 61.300 -0.256 0.000 1.421 159 I CB 0.079 37.767 38.000 -0.520 0.000 1.086 159 I HN 0.174 nan 8.210 nan 0.000 0.448 160 D N 1.784 122.123 120.400 -0.102 0.000 2.116 160 D HA -0.173 4.405 4.640 -0.102 0.000 0.193 160 D C -0.574 175.694 176.300 -0.052 0.000 0.998 160 D CA 1.648 55.605 54.000 -0.072 0.000 0.836 160 D CB -1.661 39.109 40.800 -0.050 0.000 0.951 160 D HN 0.303 nan 8.370 nan 0.000 0.449 161 P HA -0.091 nan 4.420 nan 0.000 0.216 161 P C 1.253 178.535 177.300 -0.029 0.000 1.150 161 P CA 1.873 64.959 63.100 -0.024 0.000 0.837 161 P CB -0.082 31.612 31.700 -0.011 0.000 0.786 162 A N -0.435 122.368 122.820 -0.028 0.000 1.883 162 A HA -0.201 4.058 4.320 -0.102 0.000 0.217 162 A C 2.226 179.786 177.584 -0.041 0.000 1.186 162 A CA 1.675 53.698 52.037 -0.023 0.000 0.624 162 A CB -1.690 17.323 19.000 0.021 0.000 0.822 162 A HN 0.115 nan 8.150 nan 0.000 0.444 163 I N -0.660 119.873 120.570 -0.062 0.000 2.208 163 I HA -0.285 3.824 4.170 -0.102 0.000 0.245 163 I C 2.556 178.645 176.117 -0.047 0.000 1.097 163 I CA 1.849 63.110 61.300 -0.065 0.000 1.363 163 I CB -0.264 37.688 38.000 -0.079 0.000 1.051 163 I HN 0.354 nan 8.210 nan 0.000 0.413 164 K N 1.136 121.513 120.400 -0.038 0.000 2.032 164 K HA -0.178 4.081 4.320 -0.102 0.000 0.209 164 K C 2.183 178.776 176.600 -0.011 0.000 1.048 164 K CA 1.474 57.747 56.287 -0.024 0.000 0.927 164 K CB -0.111 32.379 32.500 -0.017 0.000 0.712 164 K HN 0.244 nan 8.250 nan 0.000 0.441 165 L N 0.183 121.401 121.223 -0.009 0.000 2.083 165 L HA -0.181 4.098 4.340 -0.102 0.000 0.209 165 L C 2.535 179.429 176.870 0.041 0.000 1.083 165 L CA 1.195 56.049 54.840 0.023 0.000 0.752 165 L CB -0.453 41.589 42.059 -0.029 0.000 0.899 165 L HN 0.277 nan 8.230 nan 0.000 0.433 166 A N -0.192 122.619 122.820 -0.015 0.000 1.873 166 A HA -0.201 4.058 4.320 -0.102 0.000 0.215 166 A C 2.197 179.726 177.584 -0.091 0.000 1.186 166 A CA 1.583 53.581 52.037 -0.064 0.000 0.616 166 A CB -0.374 18.578 19.000 -0.081 0.000 0.823 166 A HN 0.436 nan 8.150 nan 0.000 0.442 167 E N -0.436 119.726 120.200 -0.063 0.000 2.072 167 E HA -0.136 4.152 4.350 -0.102 0.000 0.190 167 E C 1.571 178.141 176.600 -0.051 0.000 0.982 167 E CA 1.387 57.751 56.400 -0.062 0.000 0.803 167 E CB -0.214 29.458 29.700 -0.046 0.000 0.755 167 E HN 0.772 nan 8.360 nan 0.000 0.453 168 N N -0.505 118.178 118.700 -0.028 0.000 2.388 168 N HA 0.115 4.793 4.740 -0.102 0.000 0.176 168 N C 0.438 175.945 175.510 -0.005 0.000 1.062 168 N CA 0.248 53.291 53.050 -0.012 0.000 0.895 168 N CB 1.136 39.626 38.487 0.005 0.000 1.018 168 N HN 0.105 nan 8.380 nan 0.000 0.456 169 G N 0.522 109.326 108.800 0.006 0.000 2.710 169 G HA2 -0.148 3.750 3.960 -0.102 0.000 0.668 169 G HA3 -0.148 3.750 3.960 -0.102 0.000 0.668 169 G C -1.401 173.591 174.900 0.153 0.000 1.320 169 G CA -0.381 44.720 45.100 0.002 0.000 0.860 169 G HN 0.311 nan 8.290 nan 0.000 0.538 170 Y N -3.106 117.215 120.300 0.036 0.000 2.638 170 Y HA 0.845 5.335 4.550 -0.101 0.000 0.335 170 Y C 0.073 176.042 175.900 0.116 0.000 1.155 170 Y CA -1.044 57.100 58.100 0.074 0.000 1.046 170 Y CB 0.823 39.325 38.460 0.070 0.000 1.303 170 Y HN 1.925 nan 8.280 nan 0.000 0.460 171 A N 2.974 125.925 122.820 0.219 0.000 2.409 171 A HA 0.512 4.771 4.320 -0.102 0.000 0.262 171 A C -0.219 177.460 177.584 0.158 0.000 1.113 171 A CA -0.546 51.568 52.037 0.129 0.000 0.790 171 A CB -0.220 18.860 19.000 0.134 0.000 1.046 171 A HN 0.588 nan 8.150 nan 0.000 0.496 172 I N 2.981 123.576 120.570 0.042 0.000 2.618 172 I HA 0.021 4.129 4.170 -0.102 0.000 0.284 172 I C 1.307 177.487 176.117 0.106 0.000 1.146 172 I CA 0.686 62.017 61.300 0.052 0.000 1.425 172 I CB 0.277 38.269 38.000 -0.012 0.000 1.383 172 I HN 0.822 nan 8.210 nan 0.000 0.562 173 S N 5.535 121.312 115.700 0.128 0.000 2.645 173 S HA 0.137 4.545 4.470 -0.102 0.000 0.266 173 S C 0.902 175.539 174.600 0.060 0.000 1.258 173 S CA -0.502 57.747 58.200 0.081 0.000 0.990 173 S CB 1.657 64.887 63.200 0.051 0.000 0.967 173 S HN 0.692 nan 8.310 nan 0.000 0.556 174 Q N 0.371 120.195 119.800 0.040 0.000 2.061 174 Q HA -0.242 4.036 4.340 -0.102 0.000 0.204 174 Q C 2.194 178.217 176.000 0.039 0.000 0.984 174 Q CA 1.746 57.571 55.803 0.037 0.000 0.846 174 Q CB -0.188 28.564 28.738 0.023 0.000 0.902 174 Q HN 0.764 nan 8.270 nan 0.000 0.421 175 R N 0.421 120.939 120.500 0.030 0.000 2.075 175 R HA -0.109 4.170 4.340 -0.102 0.000 0.232 175 R C 2.138 178.471 176.300 0.056 0.000 1.126 175 R CA 2.064 58.184 56.100 0.033 0.000 0.963 175 R CB -0.298 30.011 30.300 0.014 0.000 0.858 175 R HN 0.411 nan 8.270 nan 0.000 0.435 176 Q N -0.600 119.243 119.800 0.071 0.000 2.084 176 Q HA -0.089 4.189 4.340 -0.102 0.000 0.202 176 Q C 2.089 178.137 176.000 0.079 0.000 0.978 176 Q CA 1.684 57.542 55.803 0.091 0.000 0.844 176 Q CB -0.236 28.571 28.738 0.115 0.000 0.898 176 Q HN 0.464 nan 8.270 nan 0.000 0.426 177 A N 1.338 124.204 122.820 0.078 0.000 1.908 177 A HA -0.277 3.982 4.320 -0.102 0.000 0.218 177 A C 1.835 179.474 177.584 0.092 0.000 1.181 177 A CA 1.790 53.883 52.037 0.095 0.000 0.627 177 A CB -0.489 18.564 19.000 0.088 0.000 0.818 177 A HN 0.363 nan 8.150 nan 0.000 0.445 178 E N -0.789 119.453 120.200 0.070 0.000 2.051 178 E HA -0.165 4.123 4.350 -0.102 0.000 0.192 178 E C 2.344 178.977 176.600 0.056 0.000 0.991 178 E CA 1.905 58.339 56.400 0.057 0.000 0.799 178 E CB -0.359 29.365 29.700 0.041 0.000 0.748 178 E HN 0.861 nan 8.360 nan 0.000 0.449 179 T N -0.192 114.397 114.554 0.058 0.000 2.821 179 T HA -0.110 4.178 4.350 -0.102 0.000 0.267 179 T C 2.024 176.755 174.700 0.052 0.000 1.046 179 T CA 0.730 62.856 62.100 0.044 0.000 1.139 179 T CB -0.418 68.481 68.868 0.051 0.000 0.871 179 T HN 0.029 nan 8.240 nan 0.000 0.454 180 L N 0.814 122.103 121.223 0.110 0.000 2.017 180 L HA -0.052 4.226 4.340 -0.102 0.000 0.208 180 L C 3.043 180.042 176.870 0.216 0.000 1.073 180 L CA 1.822 56.788 54.840 0.210 0.000 0.745 180 L CB -0.536 41.663 42.059 0.233 0.000 0.894 180 L HN 0.284 nan 8.230 nan 0.000 0.432 181 K N 0.437 120.938 120.400 0.167 0.000 2.063 181 K HA -0.228 4.031 4.320 -0.102 0.000 0.208 181 K C 1.924 178.572 176.600 0.081 0.000 1.048 181 K CA 1.637 58.013 56.287 0.148 0.000 0.928 181 K CB 0.024 32.588 32.500 0.107 0.000 0.713 181 K HN 0.299 nan 8.250 nan 0.000 0.442 182 E N -0.409 119.810 120.200 0.031 0.000 2.153 182 E HA -0.144 4.144 4.350 -0.102 0.000 0.194 182 E C 1.599 178.149 176.600 -0.084 0.000 0.988 182 E CA 1.056 57.445 56.400 -0.018 0.000 0.811 182 E CB -0.005 29.680 29.700 -0.024 0.000 0.746 182 E HN 0.432 nan 8.360 nan 0.000 0.466 183 A N 0.866 123.589 122.820 -0.161 0.000 2.238 183 A HA -0.014 4.244 4.320 -0.102 0.000 0.208 183 A C 1.839 179.162 177.584 -0.434 0.000 1.177 183 A CA 0.179 51.952 52.037 -0.440 0.000 0.804 183 A CB -0.241 18.260 19.000 -0.832 0.000 0.823 183 A HN 0.060 nan 8.150 nan 0.000 0.482 184 R N 0.557 121.038 120.500 -0.031 0.000 2.112 184 R HA -0.206 4.073 4.340 -0.102 0.000 0.242 184 R C 1.455 177.880 176.300 0.208 0.000 1.137 184 R CA 2.048 58.322 56.100 0.290 0.000 0.944 184 R CB -0.201 30.273 30.300 0.291 0.000 0.857 184 R HN 0.468 nan 8.270 nan 0.000 0.435 185 E N 0.259 120.491 120.200 0.052 0.000 2.265 185 E HA -0.178 4.110 4.350 -0.102 0.000 0.196 185 E C 2.059 178.656 176.600 -0.005 0.000 0.996 185 E CA 1.051 57.465 56.400 0.023 0.000 0.832 185 E CB -0.163 29.530 29.700 -0.011 0.000 0.756 185 E HN 0.485 nan 8.360 nan 0.000 0.491 186 R N -0.348 120.107 120.500 -0.075 0.000 2.075 186 R HA 0.022 4.301 4.340 -0.102 0.000 0.226 186 R C 2.285 178.632 176.300 0.078 0.000 1.114 186 R CA 0.761 56.822 56.100 -0.064 0.000 0.972 186 R CB -0.273 29.918 30.300 -0.181 0.000 0.869 186 R HN 0.096 nan 8.270 nan 0.000 0.437 187 F N 1.396 121.418 119.950 0.119 0.000 2.134 187 F HA -0.122 4.343 4.527 -0.103 0.000 0.299 187 F C 2.123 178.025 175.800 0.170 0.000 1.097 187 F CA 0.933 59.017 58.000 0.139 0.000 1.264 187 F CB -0.764 38.212 39.000 -0.039 0.000 1.001 187 F HN -0.064 nan 8.300 nan 0.000 0.479 188 L N -0.296 121.143 121.223 0.359 0.000 2.349 188 L HA -0.223 4.056 4.340 -0.102 0.000 0.220 188 L C 2.128 178.981 176.870 -0.029 0.000 1.130 188 L CA 1.178 56.117 54.840 0.166 0.000 0.791 188 L CB -0.587 41.516 42.059 0.074 0.000 0.918 188 L HN 0.126 nan 8.230 nan 0.000 0.444 189 K N -0.872 119.420 120.400 -0.179 0.000 2.288 189 K HA -0.044 4.214 4.320 -0.102 0.000 0.201 189 K C -0.519 175.687 176.600 -0.656 0.000 1.048 189 K CA 0.660 56.630 56.287 -0.527 0.000 0.956 189 K CB 0.168 32.142 32.500 -0.877 0.000 0.746 189 K HN 0.135 nan 8.250 nan 0.000 0.461 190 Y N -0.018 120.379 120.300 0.162 0.000 2.326 190 Y HA 0.069 4.558 4.550 -0.102 0.000 0.331 190 Y C 1.288 177.280 175.900 0.154 0.000 0.962 190 Y CA -1.197 57.015 58.100 0.188 0.000 1.167 190 Y CB 1.630 40.229 38.460 0.231 0.000 1.148 190 Y HN -0.055 nan 8.280 nan 0.000 0.463 191 S N 0.544 116.384 115.700 0.233 0.000 2.374 191 S HA -0.267 4.141 4.470 -0.102 0.000 0.227 191 S C 2.019 176.685 174.600 0.110 0.000 1.037 191 S CA 1.833 60.123 58.200 0.150 0.000 1.024 191 S CB -0.731 62.535 63.200 0.109 0.000 0.861 191 S HN 0.743 nan 8.310 nan 0.000 0.456 192 S N 2.148 117.934 115.700 0.143 0.000 2.359 192 S HA -0.115 4.294 4.470 -0.102 0.000 0.224 192 S C 2.067 176.647 174.600 -0.034 0.000 1.035 192 S CA 1.434 59.636 58.200 0.003 0.000 1.018 192 S CB -1.252 62.058 63.200 0.184 0.000 0.876 192 S HN 0.549 nan 8.310 nan 0.000 0.448 193 S N 2.051 117.883 115.700 0.220 0.000 2.402 193 S HA 0.013 4.421 4.470 -0.102 0.000 0.229 193 S C 1.857 176.500 174.600 0.072 0.000 1.021 193 S CA 1.119 59.473 58.200 0.256 0.000 0.974 193 S CB -0.298 63.119 63.200 0.362 0.000 0.800 193 S HN 0.570 nan 8.310 nan 0.000 0.484 194 K N 1.179 121.672 120.400 0.154 0.000 2.148 194 K HA -0.078 4.180 4.320 -0.102 0.000 0.204 194 K C 2.181 178.963 176.600 0.303 0.000 1.050 194 K CA 0.973 57.443 56.287 0.305 0.000 0.942 194 K CB -0.072 32.570 32.500 0.237 0.000 0.724 194 K HN 0.267 nan 8.250 nan 0.000 0.446 195 K N 0.151 120.587 120.400 0.060 0.000 2.031 195 K HA -0.141 4.117 4.320 -0.102 0.000 0.205 195 K C 1.710 178.268 176.600 -0.070 0.000 1.049 195 K CA 1.330 57.575 56.287 -0.068 0.000 0.939 195 K CB -0.033 32.273 32.500 -0.323 0.000 0.717 195 K HN 0.023 nan 8.250 nan 0.000 0.438 196 Y N -0.816 119.426 120.300 -0.096 0.000 2.286 196 Y HA 0.019 4.508 4.550 -0.102 0.000 0.293 196 Y C 1.321 176.897 175.900 -0.540 0.000 1.124 196 Y CA 0.702 58.569 58.100 -0.388 0.000 1.178 196 Y CB 0.046 38.114 38.460 -0.652 0.000 1.010 196 Y HN 0.019 nan 8.280 nan 0.000 0.536 197 F N -2.364 117.529 119.950 -0.095 0.000 2.661 197 F HA 0.281 4.746 4.527 -0.102 0.000 0.306 197 F C -0.472 175.154 175.800 -0.290 0.000 1.094 197 F CA -0.598 57.180 58.000 -0.370 0.000 1.254 197 F CB 0.061 38.345 39.000 -1.193 0.000 1.040 197 F HN -0.287 nan 8.300 nan 0.000 0.562 198 F N 0.230 120.363 119.950 0.305 0.000 2.579 198 F HA 0.493 4.959 4.527 -0.102 0.000 0.324 198 F C 0.377 176.158 175.800 -0.032 0.000 1.058 198 F CA -1.963 56.126 58.000 0.148 0.000 0.944 198 F CB 1.042 40.144 39.000 0.170 0.000 1.245 198 F HN -0.367 nan 8.300 nan 0.000 0.477 199 K N 0.361 120.669 120.400 -0.153 0.000 2.107 199 K HA 0.224 4.482 4.320 -0.102 0.000 0.251 199 K C -0.206 176.370 176.600 -0.040 0.000 1.012 199 K CA -0.994 55.169 56.287 -0.206 0.000 0.920 199 K CB 0.763 33.040 32.500 -0.372 0.000 1.033 199 K HN 0.490 nan 8.250 nan 0.000 0.478 200 K N 0.427 120.798 120.400 -0.048 0.000 2.543 200 K HA -0.170 4.089 4.320 -0.102 0.000 0.279 200 K C 0.590 177.124 176.600 -0.111 0.000 1.001 200 K CA 1.421 57.666 56.287 -0.069 0.000 1.088 200 K CB -0.226 32.239 32.500 -0.058 0.000 0.863 200 K HN 0.847 nan 8.250 nan 0.000 0.488 201 G N 3.667 112.350 108.800 -0.196 0.000 2.141 201 G HA2 -0.267 3.631 3.960 -0.102 0.000 0.231 201 G HA3 -0.267 3.631 3.960 -0.102 0.000 0.231 201 G C -0.139 174.637 174.900 -0.207 0.000 0.984 201 G CA 0.248 45.217 45.100 -0.218 0.000 0.660 201 G HN 1.111 nan 8.290 nan 0.000 0.525 202 H N -1.414 117.601 119.070 -0.092 0.000 2.756 202 H HA -0.138 4.356 4.556 -0.102 0.000 0.315 202 H C 0.672 175.723 175.328 -0.462 0.000 1.210 202 H CA 0.480 56.360 56.048 -0.279 0.000 1.150 202 H CB -1.413 28.135 29.762 -0.357 0.000 1.463 202 H HN 0.594 nan 8.280 nan 0.000 0.427 203 L N 0.877 122.032 121.223 -0.113 0.000 2.325 203 L HA 0.263 4.542 4.340 -0.102 0.000 0.279 203 L C 0.708 177.586 176.870 0.013 0.000 1.054 203 L CA -0.781 53.995 54.840 -0.106 0.000 0.804 203 L CB 0.848 42.852 42.059 -0.092 0.000 1.200 203 L HN 0.169 nan 8.230 nan 0.000 0.436 204 D N 1.203 121.640 120.400 0.062 0.000 2.424 204 D HA 0.072 4.650 4.640 -0.102 0.000 0.244 204 D C -0.340 176.021 176.300 0.101 0.000 1.134 204 D CA 0.264 54.400 54.000 0.226 0.000 0.881 204 D CB 0.536 41.448 40.800 0.186 0.000 1.191 204 D HN 0.150 nan 8.370 nan 0.000 0.445 205 Y N 1.518 121.920 120.300 0.169 0.000 2.597 205 Y HA -0.011 4.478 4.550 -0.102 0.000 0.336 205 Y C 1.254 177.187 175.900 0.055 0.000 1.216 205 Y CA 0.442 58.583 58.100 0.070 0.000 1.463 205 Y CB 0.507 38.944 38.460 -0.039 0.000 1.303 205 Y HN 0.073 nan 8.280 nan 0.000 0.576 206 Q N 1.860 121.777 119.800 0.196 0.000 2.297 206 Q HA 0.181 4.460 4.340 -0.102 0.000 0.268 206 Q C -0.542 175.531 176.000 0.121 0.000 1.045 206 Q CA -1.038 54.841 55.803 0.127 0.000 0.861 206 Q CB 1.608 30.395 28.738 0.081 0.000 1.344 206 Q HN 0.682 nan 8.270 nan 0.000 0.452 207 E N -0.140 120.114 120.200 0.089 0.000 2.608 207 E HA 0.063 4.351 4.350 -0.102 0.000 0.259 207 E C 0.501 177.146 176.600 0.075 0.000 0.951 207 E CA 1.260 57.705 56.400 0.076 0.000 0.945 207 E CB 0.018 29.753 29.700 0.058 0.000 0.916 207 E HN 0.801 nan 8.360 nan 0.000 0.477 208 G N 4.199 113.045 108.800 0.078 0.000 2.268 208 G HA2 -0.245 3.654 3.960 -0.102 0.000 0.240 208 G HA3 -0.245 3.654 3.960 -0.102 0.000 0.240 208 G C -0.093 174.858 174.900 0.085 0.000 1.010 208 G CA 0.141 45.286 45.100 0.075 0.000 0.618 208 G HN 0.664 nan 8.290 nan 0.000 0.516 209 D N 0.664 121.131 120.400 0.112 0.000 2.472 209 D HA 0.364 4.943 4.640 -0.102 0.000 0.237 209 D C 0.665 177.040 176.300 0.125 0.000 1.141 209 D CA -0.175 53.918 54.000 0.156 0.000 0.875 209 D CB 1.122 42.096 40.800 0.291 0.000 1.192 209 D HN 0.344 nan 8.370 nan 0.000 0.450 210 L N 3.317 124.614 121.223 0.123 0.000 2.360 210 L HA 0.259 4.538 4.340 -0.102 0.000 0.276 210 L C -1.013 175.912 176.870 0.091 0.000 1.121 210 L CA -0.118 54.761 54.840 0.065 0.000 0.845 210 L CB 0.145 42.237 42.059 0.055 0.000 1.143 210 L HN 0.163 nan 8.230 nan 0.000 0.452 211 F N 6.216 125.959 119.950 -0.345 0.000 2.375 211 F HA 0.578 5.043 4.527 -0.103 0.000 0.361 211 F C -0.876 174.686 175.800 -0.396 0.000 1.117 211 F CA -0.791 56.889 58.000 -0.533 0.000 1.037 211 F CB 1.196 39.631 39.000 -0.942 0.000 1.192 211 F HN 0.182 nan 8.300 nan 0.000 0.452 212 V N 6.165 125.735 119.914 -0.574 0.000 2.495 212 V HA 0.425 4.484 4.120 -0.102 0.000 0.298 212 V C -0.771 174.940 176.094 -0.639 0.000 1.031 212 V CA -0.614 61.414 62.300 -0.453 0.000 0.871 212 V CB 1.880 33.586 31.823 -0.194 0.000 0.988 212 V HN 0.633 nan 8.190 nan 0.000 0.432 213 Q N 3.559 123.047 119.800 -0.519 0.000 2.932 213 Q HA 0.354 4.633 4.340 -0.102 0.000 0.248 213 Q C 0.332 176.168 176.000 -0.273 0.000 0.982 213 Q CA -0.362 55.151 55.803 -0.483 0.000 0.730 213 Q CB 1.542 29.953 28.738 -0.546 0.000 1.249 213 Q HN 0.617 nan 8.270 nan 0.000 0.476 214 K N 0.453 120.739 120.400 -0.190 0.000 2.062 214 K HA -0.112 4.146 4.320 -0.102 0.000 0.205 214 K C 0.786 177.326 176.600 -0.100 0.000 1.051 214 K CA 1.098 57.316 56.287 -0.115 0.000 0.941 214 K CB 0.327 32.785 32.500 -0.070 0.000 0.719 214 K HN 0.358 nan 8.250 nan 0.000 0.440 215 D N 1.099 121.440 120.400 -0.097 0.000 2.123 215 D HA -0.172 4.407 4.640 -0.102 0.000 0.196 215 D C 1.744 177.959 176.300 -0.142 0.000 0.992 215 D CA 0.795 54.744 54.000 -0.085 0.000 0.833 215 D CB -0.161 40.626 40.800 -0.023 0.000 0.954 215 D HN -0.006 nan 8.370 nan 0.000 0.455 216 L N 0.731 121.819 121.223 -0.224 0.000 2.046 216 L HA -0.085 4.193 4.340 -0.102 0.000 0.208 216 L C 2.081 178.891 176.870 -0.101 0.000 1.077 216 L CA 1.797 56.536 54.840 -0.169 0.000 0.747 216 L CB -0.815 41.126 42.059 -0.198 0.000 0.896 216 L HN -0.004 nan 8.230 nan 0.000 0.432 217 A N -0.704 122.051 122.820 -0.107 0.000 1.908 217 A HA -0.289 3.969 4.320 -0.102 0.000 0.218 217 A C 2.441 179.986 177.584 -0.065 0.000 1.181 217 A CA 2.063 54.052 52.037 -0.081 0.000 0.627 217 A CB -0.613 18.338 19.000 -0.082 0.000 0.818 217 A HN 0.504 nan 8.150 nan 0.000 0.445 218 K N -0.979 119.385 120.400 -0.060 0.000 2.002 218 K HA -0.135 4.124 4.320 -0.102 0.000 0.209 218 K C 2.110 178.688 176.600 -0.037 0.000 1.048 218 K CA 1.971 58.232 56.287 -0.044 0.000 0.930 218 K CB -0.381 32.099 32.500 -0.035 0.000 0.714 218 K HN 0.451 nan 8.250 nan 0.000 0.438 219 T N 1.718 116.252 114.554 -0.033 0.000 2.684 219 T HA -0.147 4.142 4.350 -0.102 0.000 0.267 219 T C 1.767 176.470 174.700 0.005 0.000 1.036 219 T CA 1.526 63.623 62.100 -0.004 0.000 1.148 219 T CB -0.209 68.669 68.868 0.017 0.000 0.863 219 T HN 0.147 nan 8.240 nan 0.000 0.436 220 L N 1.137 122.346 121.223 -0.023 0.000 2.083 220 L HA -0.122 4.157 4.340 -0.102 0.000 0.209 220 L C 2.676 179.484 176.870 -0.103 0.000 1.083 220 L CA 0.987 55.784 54.840 -0.072 0.000 0.752 220 L CB -0.620 41.386 42.059 -0.089 0.000 0.899 220 L HN 0.242 nan 8.230 nan 0.000 0.433 221 N N -0.357 118.297 118.700 -0.075 0.000 2.149 221 N HA -0.192 4.487 4.740 -0.102 0.000 0.188 221 N C 1.884 177.362 175.510 -0.054 0.000 1.019 221 N CA 1.115 54.123 53.050 -0.069 0.000 0.857 221 N CB -0.078 38.377 38.487 -0.052 0.000 0.997 221 N HN 0.457 nan 8.380 nan 0.000 0.426 222 Q N 0.499 120.279 119.800 -0.034 0.000 2.079 222 Q HA -0.033 4.245 4.340 -0.102 0.000 0.200 222 Q C 2.252 178.248 176.000 -0.008 0.000 0.974 222 Q CA 0.802 56.596 55.803 -0.015 0.000 0.840 222 Q CB -0.123 28.613 28.738 -0.003 0.000 0.898 222 Q HN 0.480 nan 8.270 nan 0.000 0.430 223 I N 0.872 121.432 120.570 -0.016 0.000 2.315 223 I HA -0.255 3.854 4.170 -0.102 0.000 0.248 223 I C 2.572 178.637 176.117 -0.088 0.000 1.117 223 I CA 0.978 62.261 61.300 -0.027 0.000 1.404 223 I CB -0.288 37.683 38.000 -0.048 0.000 1.071 223 I HN 0.137 nan 8.210 nan 0.000 0.419 224 K N 0.918 121.241 120.400 -0.130 0.000 2.032 224 K HA -0.200 4.059 4.320 -0.102 0.000 0.209 224 K C 2.016 178.575 176.600 -0.069 0.000 1.048 224 K CA 2.193 58.403 56.287 -0.128 0.000 0.927 224 K CB -0.125 32.300 32.500 -0.126 0.000 0.712 224 K HN 0.244 nan 8.250 nan 0.000 0.441 225 T N 0.951 115.478 114.554 -0.046 0.000 2.812 225 T HA -0.012 4.276 4.350 -0.102 0.000 0.264 225 T C 1.569 176.264 174.700 -0.008 0.000 1.042 225 T CA 1.185 63.270 62.100 -0.025 0.000 1.140 225 T CB 0.070 68.927 68.868 -0.019 0.000 0.870 225 T HN 0.192 nan 8.240 nan 0.000 0.445 226 L N -0.162 121.063 121.223 0.003 0.000 2.766 226 L HA 0.410 4.689 4.340 -0.102 0.000 0.242 226 L C 1.490 178.387 176.870 0.044 0.000 1.136 226 L CA -0.196 54.659 54.840 0.025 0.000 0.933 226 L CB -0.229 41.850 42.059 0.035 0.000 1.241 226 L HN 0.456 nan 8.230 nan 0.000 0.522 227 G N 0.984 109.805 108.800 0.034 0.000 2.562 227 G HA2 -0.352 3.547 3.960 -0.102 0.000 0.250 227 G HA3 -0.352 3.547 3.960 -0.102 0.000 0.250 227 G C 0.853 175.824 174.900 0.118 0.000 1.269 227 G CA 0.220 45.356 45.100 0.059 0.000 0.919 227 G HN 0.204 nan 8.290 nan 0.000 0.574 228 A N -0.456 122.464 122.820 0.166 0.000 1.940 228 A HA -0.032 4.226 4.320 -0.102 0.000 0.219 228 A C 2.244 180.051 177.584 0.372 0.000 1.176 228 A CA 2.527 54.741 52.037 0.294 0.000 0.631 228 A CB -0.531 18.635 19.000 0.276 0.000 0.814 228 A HN 0.767 nan 8.150 nan 0.000 0.446 229 K N -0.770 119.774 120.400 0.240 0.000 2.218 229 K HA -0.141 4.118 4.320 -0.102 0.000 0.205 229 K C 1.862 178.563 176.600 0.167 0.000 1.046 229 K CA 0.944 57.354 56.287 0.205 0.000 0.933 229 K CB -0.419 32.156 32.500 0.125 0.000 0.728 229 K HN 0.509 nan 8.250 nan 0.000 0.454 230 G N 0.021 108.908 108.800 0.144 0.000 2.509 230 G HA2 -0.207 3.691 3.960 -0.102 0.000 0.218 230 G HA3 -0.207 3.691 3.960 -0.102 0.000 0.218 230 G C 1.137 176.098 174.900 0.103 0.000 1.124 230 G CA 0.168 45.325 45.100 0.095 0.000 0.776 230 G HN 0.268 nan 8.290 nan 0.000 0.547 231 F N -0.968 118.951 119.950 -0.052 0.000 2.514 231 F HA 0.327 4.794 4.527 -0.101 0.000 0.281 231 F C 1.879 177.509 175.800 -0.283 0.000 1.060 231 F CA 0.088 57.950 58.000 -0.230 0.000 1.397 231 F CB 0.482 39.234 39.000 -0.413 0.000 1.129 231 F HN 0.084 nan 8.300 nan 0.000 0.620 232 Y N 0.550 120.979 120.300 0.215 0.000 2.511 232 Y HA 0.268 4.756 4.550 -0.103 0.000 0.279 232 Y C 0.505 176.435 175.900 0.050 0.000 1.157 232 Y CA 0.140 58.323 58.100 0.138 0.000 1.300 232 Y CB -0.085 38.504 38.460 0.215 0.000 1.052 232 Y HN 0.055 nan 8.280 nan 0.000 0.529 233 Q N -1.683 118.201 119.800 0.139 0.000 2.605 233 Q HA 0.542 4.821 4.340 -0.102 0.000 0.296 233 Q C 0.393 176.406 176.000 0.021 0.000 1.056 233 Q CA -0.470 55.381 55.803 0.079 0.000 0.778 233 Q CB 2.482 31.278 28.738 0.096 0.000 1.497 233 Q HN 0.231 nan 8.270 nan 0.000 0.443 234 G N 0.391 109.200 108.800 0.015 0.000 2.552 234 G HA2 -0.374 3.525 3.960 -0.102 0.000 0.265 234 G HA3 -0.374 3.525 3.960 -0.102 0.000 0.265 234 G C 0.472 175.358 174.900 -0.024 0.000 1.234 234 G CA 0.645 45.745 45.100 0.000 0.000 0.944 234 G HN 0.666 nan 8.290 nan 0.000 0.568 235 Q N -0.759 119.025 119.800 -0.026 0.000 2.096 235 Q HA -0.051 4.228 4.340 -0.102 0.000 0.204 235 Q C 2.962 178.923 176.000 -0.064 0.000 0.982 235 Q CA 2.131 57.913 55.803 -0.035 0.000 0.850 235 Q CB -0.253 28.469 28.738 -0.025 0.000 0.901 235 Q HN 0.500 nan 8.270 nan 0.000 0.422 236 V N 0.969 120.826 119.914 -0.096 0.000 2.358 236 V HA -0.248 3.811 4.120 -0.102 0.000 0.246 236 V C 2.278 178.232 176.094 -0.235 0.000 1.047 236 V CA 1.703 63.897 62.300 -0.177 0.000 1.035 236 V CB -0.994 30.682 31.823 -0.245 0.000 0.658 236 V HN 0.384 nan 8.190 nan 0.000 0.452 237 A N -0.345 122.357 122.820 -0.197 0.000 1.933 237 A HA -0.194 4.065 4.320 -0.102 0.000 0.218 237 A C 2.207 179.732 177.584 -0.098 0.000 1.175 237 A CA 1.565 53.502 52.037 -0.167 0.000 0.628 237 A CB -0.389 18.566 19.000 -0.075 0.000 0.814 237 A HN 0.526 nan 8.150 nan 0.000 0.444 238 E N 0.110 120.270 120.200 -0.067 0.000 2.085 238 E HA -0.176 4.112 4.350 -0.102 0.000 0.194 238 E C 2.051 178.626 176.600 -0.041 0.000 0.994 238 E CA 1.109 57.485 56.400 -0.040 0.000 0.801 238 E CB -0.459 29.225 29.700 -0.027 0.000 0.743 238 E HN 0.686 nan 8.360 nan 0.000 0.453 239 L N 0.474 121.662 121.223 -0.057 0.000 2.046 239 L HA -0.162 4.116 4.340 -0.102 0.000 0.208 239 L C 2.561 179.412 176.870 -0.032 0.000 1.077 239 L CA 0.827 55.644 54.840 -0.038 0.000 0.747 239 L CB -0.365 41.669 42.059 -0.042 0.000 0.896 239 L HN 0.088 nan 8.230 nan 0.000 0.432 240 I N -0.342 120.180 120.570 -0.081 0.000 2.179 240 I HA -0.308 3.801 4.170 -0.102 0.000 0.242 240 I C 2.646 178.759 176.117 -0.007 0.000 1.088 240 I CA 1.507 62.770 61.300 -0.060 0.000 1.357 240 I CB -0.318 37.586 38.000 -0.160 0.000 1.051 240 I HN 0.328 nan 8.210 nan 0.000 0.409 241 E N 1.556 121.744 120.200 -0.020 0.000 2.077 241 E HA -0.305 3.983 4.350 -0.102 0.000 0.193 241 E C 2.250 178.848 176.600 -0.004 0.000 0.989 241 E CA 1.492 57.891 56.400 -0.002 0.000 0.800 241 E CB -0.010 29.689 29.700 -0.003 0.000 0.746 241 E HN 0.315 nan 8.360 nan 0.000 0.452 242 K N 0.337 120.731 120.400 -0.010 0.000 2.009 242 K HA -0.229 4.030 4.320 -0.102 0.000 0.210 242 K C 1.899 178.483 176.600 -0.027 0.000 1.049 242 K CA 2.032 58.310 56.287 -0.015 0.000 0.929 242 K CB -0.175 32.320 32.500 -0.009 0.000 0.714 242 K HN 0.040 nan 8.250 nan 0.000 0.440 243 D N -0.113 120.285 120.400 -0.004 0.000 2.178 243 D HA -0.099 4.479 4.640 -0.102 0.000 0.202 243 D C 1.972 178.173 176.300 -0.165 0.000 0.974 243 D CA 0.862 54.846 54.000 -0.027 0.000 0.841 243 D CB 0.126 41.004 40.800 0.130 0.000 0.953 243 D HN 0.184 nan 8.370 nan 0.000 0.478 244 M N 0.166 119.751 119.600 -0.026 0.000 2.065 244 M HA -0.148 4.270 4.480 -0.102 0.000 0.259 244 M C 2.073 178.310 176.300 -0.105 0.000 1.069 244 M CA 1.377 56.661 55.300 -0.027 0.000 1.110 244 M CB -0.666 31.976 32.600 0.070 0.000 1.328 244 M HN 0.005 nan 8.290 nan 0.000 0.405 245 K N -0.059 120.301 120.400 -0.067 0.000 2.147 245 K HA -0.168 4.091 4.320 -0.102 0.000 0.205 245 K C 2.033 178.580 176.600 -0.088 0.000 1.049 245 K CA 1.085 57.338 56.287 -0.058 0.000 0.936 245 K CB -0.110 32.371 32.500 -0.032 0.000 0.722 245 K HN 0.222 nan 8.250 nan 0.000 0.446 246 K N 0.607 120.931 120.400 -0.126 0.000 2.217 246 K HA -0.041 4.217 4.320 -0.102 0.000 0.202 246 K C 0.766 177.255 176.600 -0.186 0.000 1.051 246 K CA 1.028 57.236 56.287 -0.131 0.000 0.952 246 K CB 0.296 32.723 32.500 -0.121 0.000 0.736 246 K HN 0.065 nan 8.250 nan 0.000 0.453 247 N N -0.531 117.967 118.700 -0.338 0.000 2.291 247 N HA 0.093 4.771 4.740 -0.102 0.000 0.244 247 N C -0.235 175.159 175.510 -0.194 0.000 1.216 247 N CA 0.651 53.462 53.050 -0.397 0.000 0.879 247 N CB 1.653 39.496 38.487 -1.073 0.000 1.167 247 N HN 0.336 nan 8.380 nan 0.000 0.515 248 G N 0.631 109.371 108.800 -0.100 0.000 2.160 248 G HA2 -0.229 3.669 3.960 -0.102 0.000 0.251 248 G HA3 -0.229 3.669 3.960 -0.102 0.000 0.251 248 G C 0.465 175.391 174.900 0.043 0.000 1.008 248 G CA 0.167 45.264 45.100 -0.006 0.000 0.724 248 G HN 0.513 nan 8.290 nan 0.000 0.514 249 G N -0.682 108.143 108.800 0.042 0.000 2.504 249 G HA2 0.675 4.574 3.960 -0.102 0.000 0.288 249 G HA3 0.675 4.574 3.960 -0.102 0.000 0.288 249 G C 1.061 175.996 174.900 0.058 0.000 1.182 249 G CA -0.356 44.811 45.100 0.112 0.000 0.894 249 G HN 1.128 nan 8.290 nan 0.000 0.521 250 I N -1.869 118.738 120.570 0.062 0.000 4.154 250 I HA 0.441 4.549 4.170 -0.102 0.000 0.334 250 I C 0.148 176.293 176.117 0.047 0.000 1.371 250 I CA -0.373 60.949 61.300 0.037 0.000 1.110 250 I CB 0.187 38.195 38.000 0.014 0.000 1.085 250 I HN 0.101 nan 8.210 nan 0.000 0.398 251 I N 3.438 124.048 120.570 0.067 0.000 2.496 251 I HA 0.166 4.275 4.170 -0.102 0.000 0.285 251 I C 0.845 176.996 176.117 0.056 0.000 1.080 251 I CA 0.296 61.639 61.300 0.072 0.000 1.404 251 I CB 1.063 39.116 38.000 0.088 0.000 1.403 251 I HN 0.374 nan 8.210 nan 0.000 0.539 252 T N 1.683 116.270 114.554 0.055 0.000 2.773 252 T HA 0.377 4.665 4.350 -0.102 0.000 0.278 252 T C 0.789 175.518 174.700 0.049 0.000 1.011 252 T CA -0.927 61.198 62.100 0.041 0.000 1.014 252 T CB 1.514 70.402 68.868 0.033 0.000 1.293 252 T HN 0.471 nan 8.240 nan 0.000 0.554 253 K N 0.092 120.515 120.400 0.037 0.000 2.209 253 K HA -0.112 4.147 4.320 -0.102 0.000 0.204 253 K C 2.137 178.780 176.600 0.071 0.000 1.048 253 K CA 1.407 57.722 56.287 0.046 0.000 0.940 253 K CB -0.117 32.402 32.500 0.031 0.000 0.729 253 K HN 0.708 nan 8.250 nan 0.000 0.451 254 E N 1.233 121.470 120.200 0.062 0.000 2.077 254 E HA -0.206 4.083 4.350 -0.102 0.000 0.193 254 E C 1.100 177.755 176.600 0.091 0.000 0.989 254 E CA 1.705 58.145 56.400 0.067 0.000 0.800 254 E CB 0.112 29.843 29.700 0.052 0.000 0.746 254 E HN 0.273 nan 8.360 nan 0.000 0.452 255 D N 0.396 120.856 120.400 0.100 0.000 2.123 255 D HA -0.178 4.400 4.640 -0.102 0.000 0.196 255 D C 2.006 178.427 176.300 0.202 0.000 0.992 255 D CA 1.059 55.139 54.000 0.134 0.000 0.833 255 D CB -0.111 40.766 40.800 0.129 0.000 0.954 255 D HN 0.185 nan 8.370 nan 0.000 0.455 256 L N 0.557 121.910 121.223 0.217 0.000 2.017 256 L HA -0.144 4.134 4.340 -0.102 0.000 0.208 256 L C 2.498 179.560 176.870 0.320 0.000 1.073 256 L CA 1.144 56.197 54.840 0.356 0.000 0.745 256 L CB -0.528 41.698 42.059 0.277 0.000 0.894 256 L HN 0.046 nan 8.230 nan 0.000 0.432 257 A N -0.947 121.990 122.820 0.196 0.000 1.978 257 A HA -0.178 4.080 4.320 -0.102 0.000 0.220 257 A C 2.411 180.049 177.584 0.091 0.000 1.170 257 A CA 2.095 54.212 52.037 0.133 0.000 0.636 257 A CB -0.462 18.595 19.000 0.094 0.000 0.810 257 A HN 0.390 nan 8.150 nan 0.000 0.448 258 S N -2.183 113.577 115.700 0.099 0.000 2.528 258 S HA 0.114 4.522 4.470 -0.102 0.000 0.219 258 S C 0.403 175.016 174.600 0.022 0.000 0.985 258 S CA -0.451 57.782 58.200 0.055 0.000 0.914 258 S CB -0.306 62.930 63.200 0.061 0.000 0.776 258 S HN 0.582 nan 8.310 nan 0.000 0.526 259 Y N 4.958 125.246 120.300 -0.020 0.000 2.717 259 Y HA 0.140 4.628 4.550 -0.104 0.000 0.330 259 Y C 0.079 175.895 175.900 -0.140 0.000 1.217 259 Y CA -0.291 57.765 58.100 -0.074 0.000 1.506 259 Y CB 0.250 38.644 38.460 -0.109 0.000 1.268 259 Y HN 0.244 nan 8.280 nan 0.000 0.561 260 N N 5.151 123.234 118.700 -1.028 0.000 2.260 260 N HA 0.395 5.074 4.740 -0.102 0.000 0.293 260 N C -1.109 173.994 175.510 -0.677 0.000 1.058 260 N CA -0.681 52.014 53.050 -0.591 0.000 0.824 260 N CB 1.259 39.569 38.487 -0.296 0.000 1.551 260 N HN 0.485 nan 8.380 nan 0.000 0.475 261 V N -0.849 118.929 119.914 -0.227 0.000 3.133 261 V HA 0.561 4.620 4.120 -0.102 0.000 0.305 261 V C 0.000 176.003 176.094 -0.152 0.000 1.084 261 V CA -0.300 61.925 62.300 -0.125 0.000 1.089 261 V CB 0.302 32.063 31.823 -0.104 0.000 1.073 261 V HN 0.640 nan 8.190 nan 0.000 0.477 262 K N 2.201 122.509 120.400 -0.154 0.000 2.443 262 K HA 0.390 4.648 4.320 -0.102 0.000 0.252 262 K C -1.752 174.769 176.600 -0.133 0.000 0.933 262 K CA -0.218 56.023 56.287 -0.075 0.000 0.792 262 K CB 2.043 34.543 32.500 0.000 0.000 1.185 262 K HN 0.807 nan 8.250 nan 0.000 0.425 263 W N 3.192 124.541 121.300 0.081 0.000 2.311 263 W HA 0.294 4.890 4.660 -0.106 0.000 0.310 263 W C 0.511 177.075 176.519 0.076 0.000 1.274 263 W CA -0.350 57.053 57.345 0.098 0.000 1.215 263 W CB 0.738 30.253 29.460 0.090 0.000 1.227 263 W HN 0.304 nan 8.180 nan 0.000 0.523 264 R N 1.824 122.493 120.500 0.282 0.000 2.888 264 R HA 0.480 4.758 4.340 -0.102 0.000 0.264 264 R C -0.678 175.716 176.300 0.158 0.000 1.045 264 R CA -1.462 54.740 56.100 0.171 0.000 0.962 264 R CB 1.720 32.078 30.300 0.096 0.000 1.210 264 R HN 0.271 nan 8.270 nan 0.000 0.479 265 K N 2.638 123.097 120.400 0.098 0.000 2.322 265 K HA 0.201 4.460 4.320 -0.102 0.000 0.283 265 K C -2.075 174.552 176.600 0.045 0.000 1.042 265 K CA -1.452 54.879 56.287 0.073 0.000 0.958 265 K CB 0.487 33.015 32.500 0.046 0.000 0.984 265 K HN 0.302 nan 8.250 nan 0.000 0.473 266 P HA -0.024 nan 4.420 nan 0.000 0.272 266 P C -0.332 176.962 177.300 -0.010 0.000 1.240 266 P CA -0.462 62.644 63.100 0.010 0.000 0.791 266 P CB 0.505 32.221 31.700 0.027 0.000 0.978 267 V N -0.752 119.138 119.914 -0.040 0.000 2.583 267 V HA 0.449 4.507 4.120 -0.102 0.000 0.287 267 V C 0.026 176.106 176.094 -0.024 0.000 1.051 267 V CA -0.433 61.842 62.300 -0.042 0.000 1.010 267 V CB 0.999 32.777 31.823 -0.074 0.000 0.988 267 V HN 0.244 nan 8.190 nan 0.000 0.478 268 V N 3.889 123.796 119.914 -0.011 0.000 2.735 268 V HA 0.996 5.054 4.120 -0.102 0.000 0.310 268 V C 0.627 176.725 176.094 0.007 0.000 1.061 268 V CA 0.496 62.799 62.300 0.004 0.000 0.913 268 V CB 1.600 33.433 31.823 0.016 0.000 1.005 268 V HN 1.408 nan 8.190 nan 0.000 0.428 269 G N 1.990 110.801 108.800 0.019 0.000 2.782 269 G HA2 0.783 4.682 3.960 -0.102 0.000 0.304 269 G HA3 0.783 4.682 3.960 -0.102 0.000 0.304 269 G C -1.014 173.920 174.900 0.056 0.000 1.315 269 G CA 0.048 45.166 45.100 0.031 0.000 0.791 269 G HN 1.052 nan 8.290 nan 0.000 0.519 270 S N -1.716 114.032 115.700 0.079 0.000 2.569 270 S HA 0.735 5.143 4.470 -0.102 0.000 0.280 270 S C -1.857 172.865 174.600 0.203 0.000 1.111 270 S CA -0.742 57.527 58.200 0.116 0.000 0.887 270 S CB 2.286 65.527 63.200 0.068 0.000 1.095 270 S HN 1.336 nan 8.310 nan 0.000 0.476 271 Y N 1.883 122.225 120.300 0.069 0.000 2.315 271 Y HA 0.464 4.935 4.550 -0.132 0.000 0.324 271 Y C 0.189 176.173 175.900 0.139 0.000 1.062 271 Y CA -0.630 57.510 58.100 0.066 0.000 1.159 271 Y CB 1.108 39.591 38.460 0.037 0.000 1.145 271 Y HN 0.991 nan 8.280 nan 0.000 0.442 272 R N 4.091 124.446 120.500 -0.242 0.000 3.405 272 R HA -0.246 4.033 4.340 -0.102 0.000 0.258 272 R C 1.007 177.312 176.300 0.009 0.000 1.030 272 R CA 1.199 57.189 56.100 -0.184 0.000 0.691 272 R CB -1.837 28.254 30.300 -0.348 0.000 1.093 272 R HN 1.463 nan 8.270 nan 0.000 0.448 273 G N -1.869 106.919 108.800 -0.021 0.000 2.195 273 G HA2 -0.361 3.538 3.960 -0.102 0.000 0.246 273 G HA3 -0.361 3.538 3.960 -0.102 0.000 0.246 273 G C -0.100 174.685 174.900 -0.192 0.000 0.984 273 G CA 0.311 45.338 45.100 -0.123 0.000 0.633 273 G HN 0.372 nan 8.290 nan 0.000 0.525 274 Y N 0.846 121.144 120.300 -0.003 0.000 2.310 274 Y HA 0.587 5.144 4.550 0.011 0.000 0.326 274 Y C 0.779 176.697 175.900 0.030 0.000 1.151 274 Y CA -0.486 57.626 58.100 0.019 0.000 1.195 274 Y CB 1.203 39.692 38.460 0.048 0.000 1.210 274 Y HN 0.106 nan 8.280 nan 0.000 0.483 275 K N 3.874 124.354 120.400 0.133 0.000 2.258 275 K HA 0.375 4.634 4.320 -0.102 0.000 0.284 275 K C -1.230 175.422 176.600 0.087 0.000 1.051 275 K CA -0.432 55.905 56.287 0.084 0.000 0.923 275 K CB 0.381 32.902 32.500 0.035 0.000 1.046 275 K HN 0.520 nan 8.250 nan 0.000 0.474 276 I N 6.540 127.152 120.570 0.071 0.000 2.336 276 I HA 0.304 4.413 4.170 -0.102 0.000 0.292 276 I C -0.096 176.034 176.117 0.021 0.000 0.991 276 I CA -0.703 60.622 61.300 0.042 0.000 1.227 276 I CB 1.021 39.039 38.000 0.030 0.000 1.366 276 I HN 0.559 nan 8.210 nan 0.000 0.466 277 I N 5.059 125.637 120.570 0.012 0.000 2.418 277 I HA 0.449 4.558 4.170 -0.102 0.000 0.287 277 I C 0.243 176.358 176.117 -0.003 0.000 1.008 277 I CA -0.024 61.284 61.300 0.013 0.000 1.104 277 I CB 1.865 39.886 38.000 0.035 0.000 1.264 277 I HN 0.558 nan 8.210 nan 0.000 0.438 278 S N 4.957 120.644 115.700 -0.022 0.000 2.776 278 S HA 0.641 5.049 4.470 -0.102 0.000 0.292 278 S C -0.995 173.553 174.600 -0.085 0.000 1.187 278 S CA -0.673 57.498 58.200 -0.049 0.000 0.834 278 S CB 1.563 64.726 63.200 -0.063 0.000 1.199 278 S HN 0.480 nan 8.310 nan 0.000 0.514 279 M N 3.123 122.636 119.600 -0.146 0.000 2.188 279 M HA 0.403 4.821 4.480 -0.102 0.000 0.354 279 M C 0.108 176.243 176.300 -0.275 0.000 1.342 279 M CA -0.055 55.093 55.300 -0.255 0.000 1.117 279 M CB 0.397 32.722 32.600 -0.457 0.000 1.670 279 M HN 0.626 nan 8.290 nan 0.000 0.466 280 S N 5.314 120.876 115.700 -0.229 0.000 2.655 280 S HA 0.666 5.074 4.470 -0.102 0.000 0.265 280 S C -2.589 171.873 174.600 -0.230 0.000 1.240 280 S CA -1.272 56.816 58.200 -0.186 0.000 0.986 280 S CB -0.259 62.881 63.200 -0.101 0.000 0.985 280 S HN 0.569 nan 8.310 nan 0.000 0.562 281 P HA 0.107 nan 4.420 nan 0.000 0.264 281 P C -1.859 175.403 177.300 -0.063 0.000 1.179 281 P CA -0.838 62.199 63.100 -0.106 0.000 0.763 281 P CB -0.018 31.653 31.700 -0.047 0.000 0.806 282 P HA 0.018 nan 4.420 nan 0.000 0.255 282 P C 0.038 177.319 177.300 -0.031 0.000 1.301 282 P CA 0.516 63.635 63.100 0.032 0.000 0.817 282 P CB 0.383 32.166 31.700 0.139 0.000 1.259 283 S N 0.418 115.935 115.700 -0.305 0.000 2.562 283 S HA 0.276 4.685 4.470 -0.102 0.000 0.275 283 S C 1.433 175.900 174.600 -0.222 0.000 1.281 283 S CA -0.266 57.733 58.200 -0.334 0.000 1.045 283 S CB 0.657 63.438 63.200 -0.697 0.000 0.962 283 S HN 0.156 nan 8.310 nan 0.000 0.503 284 S N 3.393 119.011 115.700 -0.136 0.000 2.528 284 S HA 0.122 4.531 4.470 -0.102 0.000 0.219 284 S C 1.864 176.353 174.600 -0.186 0.000 0.985 284 S CA 0.431 58.539 58.200 -0.153 0.000 0.914 284 S CB -0.487 62.728 63.200 0.025 0.000 0.776 284 S HN 0.820 nan 8.310 nan 0.000 0.526 285 G N 2.137 110.849 108.800 -0.146 0.000 2.480 285 G HA2 -0.015 3.883 3.960 -0.102 0.000 0.216 285 G HA3 -0.015 3.883 3.960 -0.102 0.000 0.216 285 G C 1.434 176.257 174.900 -0.130 0.000 1.200 285 G CA 0.698 45.733 45.100 -0.108 0.000 0.782 285 G HN 0.627 nan 8.290 nan 0.000 0.554 286 G N -0.113 108.584 108.800 -0.171 0.000 2.418 286 G HA2 -0.137 3.762 3.960 -0.102 0.000 0.217 286 G HA3 -0.137 3.762 3.960 -0.102 0.000 0.217 286 G C 1.865 176.676 174.900 -0.149 0.000 1.158 286 G CA 1.807 46.821 45.100 -0.143 0.000 0.771 286 G HN 0.404 nan 8.290 nan 0.000 0.545 287 T N 0.343 114.762 114.554 -0.226 0.000 2.674 287 T HA -0.088 4.200 4.350 -0.102 0.000 0.265 287 T C 2.149 176.701 174.700 -0.246 0.000 1.039 287 T CA 1.361 63.299 62.100 -0.269 0.000 1.150 287 T CB -0.343 68.286 68.868 -0.400 0.000 0.864 287 T HN 0.349 nan 8.240 nan 0.000 0.427 288 H N 0.523 119.525 119.070 -0.113 0.000 2.428 288 H HA 0.138 4.632 4.556 -0.104 0.000 0.296 288 H C 2.307 177.565 175.328 -0.117 0.000 1.062 288 H CA 0.634 56.600 56.048 -0.136 0.000 1.350 288 H CB -0.702 28.911 29.762 -0.249 0.000 1.403 288 H HN 0.239 nan 8.280 nan 0.000 0.533 289 L N 0.575 121.790 121.223 -0.014 0.000 1.989 289 L HA -0.160 4.118 4.340 -0.102 0.000 0.211 289 L C 2.266 179.096 176.870 -0.066 0.000 1.071 289 L CA 1.356 56.169 54.840 -0.046 0.000 0.749 289 L CB -0.413 41.610 42.059 -0.059 0.000 0.890 289 L HN 0.073 nan 8.230 nan 0.000 0.431 290 I N -0.652 119.883 120.570 -0.059 0.000 2.226 290 I HA -0.324 3.785 4.170 -0.102 0.000 0.245 290 I C 2.651 178.755 176.117 -0.022 0.000 1.100 290 I CA 1.633 62.906 61.300 -0.045 0.000 1.374 290 I CB -0.392 37.587 38.000 -0.034 0.000 1.057 290 I HN 0.498 nan 8.210 nan 0.000 0.413 291 Q N 1.388 121.187 119.800 -0.001 0.000 2.061 291 Q HA -0.230 4.048 4.340 -0.102 0.000 0.204 291 Q C 2.354 178.354 176.000 0.001 0.000 0.984 291 Q CA 1.958 57.779 55.803 0.030 0.000 0.846 291 Q CB -0.086 28.710 28.738 0.097 0.000 0.902 291 Q HN 0.508 nan 8.270 nan 0.000 0.421 292 I N 0.617 121.180 120.570 -0.010 0.000 2.179 292 I HA -0.311 3.797 4.170 -0.102 0.000 0.242 292 I C 2.298 178.377 176.117 -0.064 0.000 1.088 292 I CA 0.928 62.210 61.300 -0.029 0.000 1.357 292 I CB -0.243 37.743 38.000 -0.022 0.000 1.051 292 I HN 0.267 nan 8.210 nan 0.000 0.409 293 L N 0.420 121.562 121.223 -0.135 0.000 2.083 293 L HA -0.221 4.057 4.340 -0.102 0.000 0.209 293 L C 2.312 179.177 176.870 -0.009 0.000 1.083 293 L CA 1.127 55.803 54.840 -0.273 0.000 0.752 293 L CB -0.809 40.919 42.059 -0.552 0.000 0.899 293 L HN 0.316 nan 8.230 nan 0.000 0.433 294 N N -0.114 118.600 118.700 0.023 0.000 2.104 294 N HA -0.160 4.519 4.740 -0.102 0.000 0.190 294 N C 1.878 177.403 175.510 0.025 0.000 1.024 294 N CA 1.377 54.462 53.050 0.058 0.000 0.853 294 N CB -0.534 37.972 38.487 0.031 0.000 1.008 294 N HN 0.115 nan 8.380 nan 0.000 0.424 295 V N 1.513 121.432 119.914 0.008 0.000 2.261 295 V HA -0.209 3.849 4.120 -0.102 0.000 0.246 295 V C 2.297 178.402 176.094 0.018 0.000 1.047 295 V CA 1.519 63.831 62.300 0.021 0.000 1.015 295 V CB -0.513 31.333 31.823 0.038 0.000 0.642 295 V HN 0.258 nan 8.190 nan 0.000 0.446 296 M N -0.397 119.238 119.600 0.059 0.000 2.267 296 M HA -0.230 4.189 4.480 -0.102 0.000 0.263 296 M C 2.152 178.511 176.300 0.098 0.000 1.063 296 M CA 1.708 57.067 55.300 0.098 0.000 1.090 296 M CB -0.511 32.153 32.600 0.107 0.000 1.392 296 M HN 0.382 nan 8.290 nan 0.000 0.422 297 E N 0.493 120.777 120.200 0.141 0.000 2.265 297 E HA -0.172 4.116 4.350 -0.102 0.000 0.196 297 E C 1.291 177.777 176.600 -0.190 0.000 0.996 297 E CA 0.739 57.154 56.400 0.024 0.000 0.832 297 E CB 0.062 29.794 29.700 0.054 0.000 0.756 297 E HN 0.537 nan 8.360 nan 0.000 0.491 298 N N -0.013 118.452 118.700 -0.391 0.000 2.494 298 N HA -0.011 4.667 4.740 -0.102 0.000 0.182 298 N C -0.090 174.998 175.510 -0.703 0.000 1.076 298 N CA 0.485 53.078 53.050 -0.762 0.000 0.908 298 N CB 0.490 38.072 38.487 -1.509 0.000 0.967 298 N HN 0.040 nan 8.380 nan 0.000 0.449 299 A N 0.530 123.140 122.820 -0.348 0.000 2.320 299 A HA 0.274 4.533 4.320 -0.102 0.000 0.334 299 A C -0.607 176.955 177.584 -0.036 0.000 1.147 299 A CA -0.572 51.431 52.037 -0.057 0.000 0.820 299 A CB 1.145 20.221 19.000 0.127 0.000 1.218 299 A HN -0.050 nan 8.150 nan 0.000 0.482 300 D N 2.374 122.773 120.400 -0.001 0.000 2.494 300 D HA 0.271 4.850 4.640 -0.102 0.000 0.217 300 D C 0.901 177.215 176.300 0.024 0.000 1.153 300 D CA -0.116 53.882 54.000 -0.004 0.000 0.954 300 D CB -0.184 40.614 40.800 -0.003 0.000 1.034 300 D HN 0.422 nan 8.370 nan 0.000 0.518 301 L N 1.975 123.218 121.223 0.034 0.000 2.131 301 L HA -0.158 4.120 4.340 -0.102 0.000 0.210 301 L C 2.453 179.350 176.870 0.045 0.000 1.092 301 L CA 1.126 55.998 54.840 0.054 0.000 0.759 301 L CB -0.615 41.494 42.059 0.082 0.000 0.903 301 L HN 0.375 nan 8.230 nan 0.000 0.435 302 S N 0.464 116.185 115.700 0.034 0.000 2.419 302 S HA -0.192 4.217 4.470 -0.102 0.000 0.235 302 S C 2.185 176.804 174.600 0.030 0.000 1.019 302 S CA 0.883 59.103 58.200 0.033 0.000 0.982 302 S CB -0.329 62.883 63.200 0.020 0.000 0.789 302 S HN 0.362 nan 8.310 nan 0.000 0.490 303 A N 1.827 124.662 122.820 0.025 0.000 1.883 303 A HA 0.093 4.352 4.320 -0.102 0.000 0.217 303 A C 2.299 179.898 177.584 0.026 0.000 1.186 303 A CA 1.665 53.716 52.037 0.023 0.000 0.624 303 A CB -0.711 18.302 19.000 0.022 0.000 0.822 303 A HN 0.595 nan 8.150 nan 0.000 0.444 304 L N -1.983 119.257 121.223 0.028 0.000 2.513 304 L HA 0.333 4.611 4.340 -0.102 0.000 0.222 304 L C 1.288 178.175 176.870 0.028 0.000 1.096 304 L CA 0.300 55.154 54.840 0.024 0.000 0.857 304 L CB -0.414 41.656 42.059 0.019 0.000 1.026 304 L HN 0.678 nan 8.230 nan 0.000 0.469 305 G N -0.323 108.502 108.800 0.041 0.000 2.796 305 G HA2 -0.354 3.545 3.960 -0.102 0.000 0.571 305 G HA3 -0.354 3.545 3.960 -0.102 0.000 0.571 305 G C -0.613 174.331 174.900 0.073 0.000 1.370 305 G CA -0.361 44.780 45.100 0.069 0.000 0.856 305 G HN 0.097 nan 8.290 nan 0.000 0.538 306 Y N 1.329 121.639 120.300 0.017 0.000 2.810 306 Y HA 0.307 4.795 4.550 -0.104 0.000 0.332 306 Y C 1.725 177.635 175.900 0.016 0.000 1.243 306 Y CA 2.041 60.150 58.100 0.016 0.000 1.537 306 Y CB 0.377 38.843 38.460 0.010 0.000 1.265 306 Y HN 2.517 nan 8.280 nan 0.000 0.572 307 G N 3.124 111.352 108.800 -0.953 0.000 2.179 307 G HA2 -0.240 3.659 3.960 -0.102 0.000 0.260 307 G HA3 -0.240 3.659 3.960 -0.102 0.000 0.260 307 G C 0.213 174.932 174.900 -0.301 0.000 0.977 307 G CA 0.018 44.640 45.100 -0.797 0.000 0.641 307 G HN 1.378 nan 8.290 nan 0.000 0.533 308 A N 0.674 123.383 122.820 -0.185 0.000 2.488 308 A HA 0.661 4.920 4.320 -0.102 0.000 0.249 308 A C 1.807 179.349 177.584 -0.070 0.000 1.083 308 A CA 1.237 53.222 52.037 -0.086 0.000 0.768 308 A CB 0.323 19.299 19.000 -0.039 0.000 1.017 308 A HN 1.714 nan 8.150 nan 0.000 0.496 309 S N 2.683 118.354 115.700 -0.048 0.000 2.383 309 S HA -0.220 4.188 4.470 -0.102 0.000 0.229 309 S C 1.579 176.185 174.600 0.010 0.000 1.030 309 S CA 1.637 59.819 58.200 -0.029 0.000 1.002 309 S CB -0.368 62.810 63.200 -0.036 0.000 0.829 309 S HN 0.761 nan 8.310 nan 0.000 0.467 310 K N 1.210 121.619 120.400 0.014 0.000 2.097 310 K HA -0.038 4.221 4.320 -0.102 0.000 0.206 310 K C 1.896 178.553 176.600 0.096 0.000 1.049 310 K CA 1.454 57.778 56.287 0.061 0.000 0.933 310 K CB -0.303 32.224 32.500 0.045 0.000 0.717 310 K HN 0.353 nan 8.250 nan 0.000 0.442 311 N N 1.012 119.740 118.700 0.047 0.000 2.171 311 N HA -0.049 4.629 4.740 -0.102 0.000 0.184 311 N C 1.815 177.344 175.510 0.032 0.000 1.021 311 N CA 0.908 53.982 53.050 0.041 0.000 0.854 311 N CB -0.174 38.317 38.487 0.007 0.000 0.994 311 N HN 0.121 nan 8.380 nan 0.000 0.426 312 I N 0.635 121.209 120.570 0.006 0.000 2.208 312 I HA -0.309 3.799 4.170 -0.102 0.000 0.245 312 I C 2.404 178.554 176.117 0.054 0.000 1.097 312 I CA 1.226 62.528 61.300 0.003 0.000 1.363 312 I CB -0.383 37.600 38.000 -0.028 0.000 1.051 312 I HN 0.359 nan 8.210 nan 0.000 0.413 313 H N 1.358 120.417 119.070 -0.019 0.000 2.321 313 H HA -0.162 4.332 4.556 -0.102 0.000 0.300 313 H C 2.362 177.691 175.328 0.001 0.000 1.087 313 H CA 1.669 57.709 56.048 -0.014 0.000 1.319 313 H CB 0.279 30.029 29.762 -0.021 0.000 1.379 313 H HN 0.124 nan 8.280 nan 0.000 0.501 314 I N 1.607 122.115 120.570 -0.102 0.000 2.163 314 I HA -0.224 3.885 4.170 -0.102 0.000 0.243 314 I C 3.039 179.117 176.117 -0.065 0.000 1.085 314 I CA 1.274 62.508 61.300 -0.111 0.000 1.347 314 I CB -1.721 36.333 38.000 0.089 0.000 1.044 314 I HN 0.309 nan 8.210 nan 0.000 0.408 315 A N 0.822 123.632 122.820 -0.016 0.000 1.877 315 A HA -0.122 4.136 4.320 -0.102 0.000 0.216 315 A C 2.558 180.129 177.584 -0.021 0.000 1.186 315 A CA 2.211 54.244 52.037 -0.007 0.000 0.620 315 A CB -0.889 18.113 19.000 0.003 0.000 0.822 315 A HN 0.424 nan 8.150 nan 0.000 0.443 316 A N -0.628 122.174 122.820 -0.031 0.000 1.930 316 A HA -0.106 4.153 4.320 -0.102 0.000 0.217 316 A C 1.912 179.470 177.584 -0.044 0.000 1.175 316 A CA 1.646 53.669 52.037 -0.024 0.000 0.627 316 A CB -0.370 18.627 19.000 -0.006 0.000 0.815 316 A HN 0.441 nan 8.150 nan 0.000 0.443 317 E N 0.105 120.238 120.200 -0.112 0.000 2.150 317 E HA -0.068 4.221 4.350 -0.102 0.000 0.193 317 E C 2.296 178.854 176.600 -0.071 0.000 0.985 317 E CA 1.113 57.441 56.400 -0.120 0.000 0.814 317 E CB -0.642 28.909 29.700 -0.250 0.000 0.752 317 E HN 0.571 nan 8.360 nan 0.000 0.466 318 A N 1.166 123.952 122.820 -0.057 0.000 1.877 318 A HA -0.179 4.079 4.320 -0.102 0.000 0.216 318 A C 2.321 179.908 177.584 0.005 0.000 1.186 318 A CA 1.725 53.747 52.037 -0.025 0.000 0.620 318 A CB -0.553 18.443 19.000 -0.007 0.000 0.822 318 A HN 0.170 nan 8.150 nan 0.000 0.443 319 M N -1.308 118.314 119.600 0.036 0.000 2.080 319 M HA -0.195 4.223 4.480 -0.102 0.000 0.260 319 M C 2.411 178.812 176.300 0.168 0.000 1.068 319 M CA 2.049 57.427 55.300 0.131 0.000 1.109 319 M CB -0.364 32.309 32.600 0.120 0.000 1.342 319 M HN 0.478 nan 8.290 nan 0.000 0.405 320 R N 0.233 120.773 120.500 0.066 0.000 2.083 320 R HA -0.253 4.026 4.340 -0.102 0.000 0.237 320 R C 2.244 178.580 176.300 0.060 0.000 1.137 320 R CA 2.197 58.327 56.100 0.049 0.000 0.951 320 R CB -0.250 30.053 30.300 0.006 0.000 0.851 320 R HN 0.284 nan 8.270 nan 0.000 0.434 321 Q N 0.136 119.952 119.800 0.028 0.000 2.084 321 Q HA -0.071 4.208 4.340 -0.102 0.000 0.202 321 Q C 1.806 177.820 176.000 0.024 0.000 0.978 321 Q CA 2.103 57.920 55.803 0.024 0.000 0.844 321 Q CB -0.285 28.442 28.738 -0.018 0.000 0.898 321 Q HN 0.435 nan 8.270 nan 0.000 0.426 322 A N -0.696 122.115 122.820 -0.014 0.000 1.883 322 A HA -0.191 4.067 4.320 -0.102 0.000 0.217 322 A C 1.876 179.221 177.584 -0.399 0.000 1.186 322 A CA 1.625 53.562 52.037 -0.165 0.000 0.624 322 A CB -1.050 17.836 19.000 -0.190 0.000 0.822 322 A HN 0.566 nan 8.150 nan 0.000 0.444 323 Y N -0.204 119.953 120.300 -0.238 0.000 2.314 323 Y HA -0.001 4.487 4.550 -0.105 0.000 0.293 323 Y C 2.850 178.683 175.900 -0.112 0.000 1.129 323 Y CA 0.721 58.694 58.100 -0.212 0.000 1.201 323 Y CB -0.373 38.009 38.460 -0.130 0.000 0.999 323 Y HN 0.343 nan 8.280 nan 0.000 0.541 324 A N 0.277 123.147 122.820 0.083 0.000 1.877 324 A HA -0.214 4.044 4.320 -0.102 0.000 0.216 324 A C 1.880 179.513 177.584 0.081 0.000 1.186 324 A CA 2.129 54.208 52.037 0.070 0.000 0.620 324 A CB -0.740 18.304 19.000 0.073 0.000 0.822 324 A HN 0.333 nan 8.150 nan 0.000 0.443 325 D N -0.795 119.666 120.400 0.102 0.000 2.123 325 D HA -0.170 4.408 4.640 -0.102 0.000 0.196 325 D C 2.031 178.465 176.300 0.223 0.000 0.992 325 D CA 1.316 55.460 54.000 0.241 0.000 0.833 325 D CB -0.410 40.545 40.800 0.258 0.000 0.954 325 D HN 0.500 nan 8.370 nan 0.000 0.455 326 R N 0.755 121.270 120.500 0.026 0.000 2.119 326 R HA -0.184 4.095 4.340 -0.102 0.000 0.246 326 R C 2.169 178.514 176.300 0.075 0.000 1.146 326 R CA 1.962 58.107 56.100 0.075 0.000 0.962 326 R CB -0.203 29.986 30.300 -0.184 0.000 0.863 326 R HN 0.260 nan 8.270 nan 0.000 0.442 327 S N -1.050 114.671 115.700 0.035 0.000 2.442 327 S HA -0.055 4.354 4.470 -0.102 0.000 0.236 327 S C 1.730 176.300 174.600 -0.050 0.000 1.007 327 S CA 1.238 59.443 58.200 0.009 0.000 0.965 327 S CB 0.247 63.454 63.200 0.012 0.000 0.773 327 S HN 0.198 nan 8.310 nan 0.000 0.504 328 V N -0.956 118.890 119.914 -0.114 0.000 3.013 328 V HA 0.251 4.310 4.120 -0.102 0.000 0.238 328 V C 1.349 177.202 176.094 -0.402 0.000 1.161 328 V CA 0.510 62.598 62.300 -0.353 0.000 1.170 328 V CB -0.461 30.959 31.823 -0.672 0.000 0.917 328 V HN 0.474 nan 8.190 nan 0.000 0.478 329 Y N -1.343 118.969 120.300 0.019 0.000 2.458 329 Y HA 0.413 4.902 4.550 -0.103 0.000 0.256 329 Y C 0.930 176.838 175.900 0.013 0.000 1.159 329 Y CA -0.048 58.056 58.100 0.006 0.000 1.261 329 Y CB 0.374 38.828 38.460 -0.011 0.000 1.119 329 Y HN 0.099 nan 8.280 nan 0.000 0.524 330 M N 0.189 119.864 119.600 0.126 0.000 2.336 330 M HA 0.610 5.029 4.480 -0.102 0.000 0.342 330 M C 0.301 176.633 176.300 0.053 0.000 1.128 330 M CA -0.120 55.232 55.300 0.088 0.000 1.016 330 M CB 1.421 34.090 32.600 0.114 0.000 1.665 330 M HN 0.291 nan 8.290 nan 0.000 0.445 331 G N 1.413 110.239 108.800 0.044 0.000 2.428 331 G HA2 0.162 4.061 3.960 -0.102 0.000 0.304 331 G HA3 0.162 4.061 3.960 -0.102 0.000 0.304 331 G C -1.769 173.162 174.900 0.051 0.000 1.303 331 G CA -0.634 44.491 45.100 0.042 0.000 0.825 331 G HN 0.492 nan 8.290 nan 0.000 0.484 332 D N 0.793 121.233 120.400 0.067 0.000 2.349 332 D HA 0.394 4.973 4.640 -0.102 0.000 0.266 332 D C 1.542 177.941 176.300 0.164 0.000 1.293 332 D CA 0.570 54.640 54.000 0.116 0.000 0.926 332 D CB 1.198 42.069 40.800 0.119 0.000 1.090 332 D HN 0.631 nan 8.370 nan 0.000 0.502 333 A N 4.232 127.117 122.820 0.108 0.000 2.125 333 A HA -0.174 4.085 4.320 -0.102 0.000 0.219 333 A C 1.633 179.266 177.584 0.082 0.000 1.156 333 A CA 0.927 53.011 52.037 0.080 0.000 0.671 333 A CB -0.039 18.982 19.000 0.036 0.000 0.794 333 A HN 0.527 nan 8.150 nan 0.000 0.459 334 D N -1.438 119.039 120.400 0.128 0.000 2.264 334 D HA -0.041 4.537 4.640 -0.102 0.000 0.208 334 D C 0.873 177.079 176.300 -0.158 0.000 0.966 334 D CA 1.056 55.064 54.000 0.015 0.000 0.864 334 D CB -0.146 40.693 40.800 0.066 0.000 0.933 334 D HN 0.572 nan 8.370 nan 0.000 0.499 335 F N -0.719 119.236 119.950 0.009 0.000 2.711 335 F HA 0.125 4.590 4.527 -0.103 0.000 0.296 335 F C 0.745 176.552 175.800 0.011 0.000 1.096 335 F CA -0.248 57.758 58.000 0.010 0.000 1.280 335 F CB 0.736 39.744 39.000 0.013 0.000 1.060 335 F HN -0.261 nan 8.300 nan 0.000 0.608 336 V N -2.962 117.061 119.914 0.182 0.000 3.040 336 V HA 0.620 4.678 4.120 -0.102 0.000 0.312 336 V C -0.103 176.034 176.094 0.072 0.000 1.115 336 V CA -1.196 61.169 62.300 0.108 0.000 0.998 336 V CB 1.407 33.289 31.823 0.099 0.000 1.042 336 V HN -0.103 nan 8.190 nan 0.000 0.433 337 S N 1.544 117.279 115.700 0.057 0.000 2.488 337 S HA 0.560 4.968 4.470 -0.102 0.000 0.278 337 S C -0.243 174.394 174.600 0.061 0.000 1.259 337 S CA -0.299 57.929 58.200 0.047 0.000 1.061 337 S CB 0.750 63.977 63.200 0.044 0.000 0.910 337 S HN 0.792 nan 8.310 nan 0.000 0.491 338 V N 6.574 126.513 119.914 0.041 0.000 2.443 338 V HA 0.335 4.393 4.120 -0.102 0.000 0.293 338 V C -2.013 174.080 176.094 -0.001 0.000 1.021 338 V CA -1.637 60.687 62.300 0.040 0.000 0.848 338 V CB 1.679 33.517 31.823 0.025 0.000 0.998 338 V HN 0.685 nan 8.190 nan 0.000 0.424 339 P HA 0.172 nan 4.420 nan 0.000 0.220 339 P C 1.014 178.248 177.300 -0.110 0.000 1.806 339 P CA 0.010 63.054 63.100 -0.094 0.000 0.976 339 P CB 0.842 32.425 31.700 -0.194 0.000 1.952 340 V N 0.927 120.793 119.914 -0.079 0.000 2.255 340 V HA -0.249 3.810 4.120 -0.102 0.000 0.247 340 V C 2.037 178.082 176.094 -0.080 0.000 1.051 340 V CA 2.171 64.419 62.300 -0.087 0.000 1.018 340 V CB -0.715 31.064 31.823 -0.074 0.000 0.641 340 V HN 0.278 nan 8.190 nan 0.000 0.445 341 D N -0.304 120.055 120.400 -0.068 0.000 2.178 341 D HA -0.141 4.438 4.640 -0.102 0.000 0.201 341 D C 2.244 178.506 176.300 -0.064 0.000 0.980 341 D CA 1.129 55.097 54.000 -0.054 0.000 0.842 341 D CB -0.169 40.605 40.800 -0.043 0.000 0.948 341 D HN 0.452 nan 8.370 nan 0.000 0.472 342 K N 0.086 120.419 120.400 -0.112 0.000 2.103 342 K HA 0.034 4.293 4.320 -0.102 0.000 0.204 342 K C 2.245 178.749 176.600 -0.161 0.000 1.052 342 K CA 0.369 56.554 56.287 -0.170 0.000 0.945 342 K CB -0.001 32.332 32.500 -0.278 0.000 0.722 342 K HN 0.097 nan 8.250 nan 0.000 0.443 343 L N 1.056 122.200 121.223 -0.133 0.000 2.201 343 L HA -0.085 4.193 4.340 -0.102 0.000 0.212 343 L C 2.103 179.041 176.870 0.112 0.000 1.105 343 L CA 0.893 55.736 54.840 0.005 0.000 0.775 343 L CB -0.252 41.785 42.059 -0.038 0.000 0.913 343 L HN 0.282 nan 8.230 nan 0.000 0.440 344 I N -4.345 116.244 120.570 0.032 0.000 3.956 344 I HA 0.134 4.243 4.170 -0.102 0.000 0.333 344 I C 0.730 176.877 176.117 0.050 0.000 1.302 344 I CA -0.297 61.023 61.300 0.034 0.000 1.122 344 I CB -0.220 37.775 38.000 -0.009 0.000 1.013 344 I HN 0.060 nan 8.210 nan 0.000 0.405 345 N N 3.159 121.900 118.700 0.068 0.000 2.468 345 N HA 0.020 4.699 4.740 -0.102 0.000 0.265 345 N C 0.676 176.241 175.510 0.092 0.000 1.199 345 N CA 0.457 53.547 53.050 0.067 0.000 0.928 345 N CB 1.058 39.577 38.487 0.054 0.000 1.059 345 N HN 0.294 nan 8.380 nan 0.000 0.467 346 K N 2.593 123.027 120.400 0.056 0.000 2.209 346 K HA -0.112 4.147 4.320 -0.102 0.000 0.204 346 K C 1.538 178.166 176.600 0.047 0.000 1.048 346 K CA 1.288 57.600 56.287 0.042 0.000 0.940 346 K CB 0.045 32.559 32.500 0.023 0.000 0.729 346 K HN 0.622 nan 8.250 nan 0.000 0.451 347 A N 0.603 123.462 122.820 0.065 0.000 1.930 347 A HA -0.189 4.069 4.320 -0.102 0.000 0.217 347 A C 1.990 179.646 177.584 0.120 0.000 1.175 347 A CA 1.080 53.161 52.037 0.073 0.000 0.627 347 A CB -0.572 18.467 19.000 0.065 0.000 0.815 347 A HN 0.388 nan 8.150 nan 0.000 0.443 348 Y N 0.769 121.070 120.300 0.002 0.000 2.200 348 Y HA -0.028 4.460 4.550 -0.103 0.000 0.290 348 Y C 2.607 178.519 175.900 0.021 0.000 1.137 348 Y CA 0.896 58.997 58.100 0.001 0.000 1.163 348 Y CB -0.765 37.681 38.460 -0.023 0.000 0.988 348 Y HN 0.292 nan 8.280 nan 0.000 0.518 349 A N 0.302 123.074 122.820 -0.080 0.000 1.940 349 A HA -0.233 4.026 4.320 -0.102 0.000 0.219 349 A C 2.203 179.753 177.584 -0.057 0.000 1.176 349 A CA 2.097 54.053 52.037 -0.135 0.000 0.631 349 A CB -0.703 18.274 19.000 -0.038 0.000 0.814 349 A HN 0.414 nan 8.150 nan 0.000 0.446 350 K N 0.394 120.792 120.400 -0.002 0.000 2.057 350 K HA -0.096 4.162 4.320 -0.102 0.000 0.206 350 K C 1.815 178.463 176.600 0.079 0.000 1.050 350 K CA 1.981 58.301 56.287 0.055 0.000 0.935 350 K CB -0.307 32.218 32.500 0.041 0.000 0.715 350 K HN 0.480 nan 8.250 nan 0.000 0.439 351 K N 0.145 120.560 120.400 0.026 0.000 2.063 351 K HA -0.087 4.171 4.320 -0.102 0.000 0.208 351 K C 2.126 178.705 176.600 -0.036 0.000 1.048 351 K CA 1.808 58.106 56.287 0.018 0.000 0.928 351 K CB -0.282 32.253 32.500 0.057 0.000 0.713 351 K HN 0.165 nan 8.250 nan 0.000 0.442 352 I N 0.238 120.722 120.570 -0.143 0.000 2.179 352 I HA -0.278 3.830 4.170 -0.102 0.000 0.242 352 I C 2.250 178.347 176.117 -0.034 0.000 1.088 352 I CA 1.144 62.355 61.300 -0.148 0.000 1.357 352 I CB -0.267 37.576 38.000 -0.262 0.000 1.051 352 I HN 0.068 nan 8.210 nan 0.000 0.409 353 F N 2.216 122.100 119.950 -0.111 0.000 2.126 353 F HA -0.280 4.187 4.527 -0.100 0.000 0.299 353 F C 2.097 177.867 175.800 -0.050 0.000 1.096 353 F CA 1.839 59.795 58.000 -0.074 0.000 1.255 353 F CB -0.351 38.618 39.000 -0.052 0.000 0.997 353 F HN 0.101 nan 8.300 nan 0.000 0.479 354 D N -0.470 119.927 120.400 -0.005 0.000 2.218 354 D HA -0.145 4.433 4.640 -0.102 0.000 0.204 354 D C 2.372 178.597 176.300 -0.124 0.000 0.976 354 D CA 1.825 55.776 54.000 -0.082 0.000 0.853 354 D CB -0.738 40.077 40.800 0.025 0.000 0.939 354 D HN 0.466 nan 8.370 nan 0.000 0.481 355 T N -1.526 112.966 114.554 -0.102 0.000 3.085 355 T HA 0.035 4.323 4.350 -0.102 0.000 0.263 355 T C 1.178 175.810 174.700 -0.114 0.000 1.127 355 T CA -0.092 61.959 62.100 -0.082 0.000 1.103 355 T CB -0.253 68.585 68.868 -0.050 0.000 0.921 355 T HN 0.038 nan 8.240 nan 0.000 0.510 356 I N 3.127 123.577 120.570 -0.200 0.000 2.421 356 I HA 0.116 4.224 4.170 -0.102 0.000 0.291 356 I C 0.076 176.103 176.117 -0.151 0.000 1.089 356 I CA -0.481 60.692 61.300 -0.212 0.000 1.354 356 I CB 0.429 38.220 38.000 -0.349 0.000 1.413 356 I HN 0.149 nan 8.210 nan 0.000 0.513 357 Q N 8.113 127.890 119.800 -0.039 0.000 2.304 357 Q HA 0.285 4.563 4.340 -0.102 0.000 0.260 357 Q C -2.209 173.830 176.000 0.065 0.000 0.965 357 Q CA -2.069 53.730 55.803 -0.007 0.000 0.898 357 Q CB 0.332 29.071 28.738 0.002 0.000 1.196 357 Q HN 0.304 nan 8.270 nan 0.000 0.402 358 P HA -0.071 nan 4.420 nan 0.000 0.265 358 P C -0.021 177.240 177.300 -0.065 0.000 1.193 358 P CA 0.348 63.455 63.100 0.011 0.000 0.765 358 P CB 0.344 32.032 31.700 -0.020 0.000 0.823 359 D N -0.650 119.631 120.400 -0.200 0.000 2.955 359 D HA -0.194 4.385 4.640 -0.102 0.000 0.226 359 D C -0.557 175.584 176.300 -0.266 0.000 1.178 359 D CA 1.936 55.765 54.000 -0.286 0.000 0.808 359 D CB -1.105 39.608 40.800 -0.144 0.000 1.099 359 D HN 0.449 nan 8.370 nan 0.000 0.421 360 T N -1.566 112.843 114.554 -0.241 0.000 3.041 360 T HA 0.536 4.825 4.350 -0.102 0.000 0.321 360 T C -0.324 174.415 174.700 0.064 0.000 1.184 360 T CA -0.249 61.798 62.100 -0.089 0.000 1.050 360 T CB 1.219 70.062 68.868 -0.042 0.000 1.159 360 T HN 0.489 nan 8.240 nan 0.000 0.469 361 V N 2.704 122.653 119.914 0.059 0.000 3.083 361 V HA 0.775 4.834 4.120 -0.102 0.000 0.306 361 V C 0.153 176.280 176.094 0.054 0.000 1.077 361 V CA -0.308 62.057 62.300 0.108 0.000 1.073 361 V CB 1.197 33.061 31.823 0.067 0.000 1.081 361 V HN 0.930 nan 8.190 nan 0.000 0.474 362 T N 4.622 119.200 114.554 0.039 0.000 2.801 362 T HA 0.463 4.752 4.350 -0.102 0.000 0.306 362 T C -2.547 172.161 174.700 0.013 0.000 1.020 362 T CA -0.794 61.317 62.100 0.018 0.000 0.948 362 T CB 1.007 69.880 68.868 0.007 0.000 0.962 362 T HN 0.720 nan 8.240 nan 0.000 0.465 363 P HA 0.135 nan 4.420 nan 0.000 0.267 363 P C 0.764 178.068 177.300 0.006 0.000 1.200 363 P CA -0.001 63.102 63.100 0.006 0.000 0.772 363 P CB 0.523 32.225 31.700 0.003 0.000 0.855 364 S N 1.346 117.048 115.700 0.003 0.000 2.402 364 S HA -0.191 4.217 4.470 -0.102 0.000 0.233 364 S C 1.894 176.500 174.600 0.010 0.000 1.030 364 S CA 1.899 60.102 58.200 0.005 0.000 1.003 364 S CB -0.930 62.269 63.200 -0.003 0.000 0.813 364 S HN 0.718 nan 8.310 nan 0.000 0.477 365 S N 1.063 116.767 115.700 0.007 0.000 2.440 365 S HA -0.125 4.283 4.470 -0.102 0.000 0.238 365 S C 1.519 176.128 174.600 0.015 0.000 1.010 365 S CA 0.810 59.016 58.200 0.009 0.000 0.972 365 S CB -0.260 62.943 63.200 0.006 0.000 0.774 365 S HN 0.401 nan 8.310 nan 0.000 0.501 366 Q N 0.125 119.935 119.800 0.016 0.000 2.319 366 Q HA 0.385 4.663 4.340 -0.102 0.000 0.209 366 Q C 0.158 176.175 176.000 0.027 0.000 0.884 366 Q CA -0.032 55.782 55.803 0.020 0.000 0.938 366 Q CB 0.155 28.902 28.738 0.015 0.000 1.098 366 Q HN 0.505 nan 8.270 nan 0.000 0.517 367 I N 2.381 122.969 120.570 0.029 0.000 2.496 367 I HA 0.069 4.177 4.170 -0.102 0.000 0.285 367 I C 0.304 176.454 176.117 0.054 0.000 1.080 367 I CA -0.085 61.238 61.300 0.039 0.000 1.404 367 I CB 0.560 38.581 38.000 0.036 0.000 1.403 367 I HN -0.281 nan 8.210 nan 0.000 0.539 368 K N 7.518 127.961 120.400 0.072 0.000 2.293 368 K HA 0.416 4.675 4.320 -0.102 0.000 0.267 368 K C -2.457 174.218 176.600 0.125 0.000 1.010 368 K CA -2.134 54.211 56.287 0.095 0.000 0.875 368 K CB 1.092 33.658 32.500 0.111 0.000 1.106 368 K HN 0.188 nan 8.250 nan 0.000 0.450 369 P HA -0.042 nan 4.420 nan 0.000 0.261 369 P C 0.862 178.339 177.300 0.296 0.000 1.183 369 P CA 1.017 64.239 63.100 0.204 0.000 0.761 369 P CB 0.437 32.218 31.700 0.135 0.000 0.785 370 G N 3.692 112.659 108.800 0.278 0.000 2.225 370 G HA2 -0.367 3.532 3.960 -0.102 0.000 0.254 370 G HA3 -0.367 3.532 3.960 -0.102 0.000 0.254 370 G C 0.677 175.657 174.900 0.132 0.000 0.988 370 G CA 0.199 45.339 45.100 0.067 0.000 0.625 370 G HN 0.543 nan 8.290 nan 0.000 0.527 371 M N -1.476 118.236 119.600 0.187 0.000 2.503 371 M HA -0.241 4.177 4.480 -0.102 0.000 0.199 371 M C 1.689 178.095 176.300 0.176 0.000 0.466 371 M CA 1.394 56.806 55.300 0.187 0.000 0.510 371 M CB -1.879 30.862 32.600 0.235 0.000 1.858 371 M HN 2.247 nan 8.290 nan 0.000 0.799 372 G N -0.673 108.241 108.800 0.190 0.000 2.168 372 G HA2 -0.303 3.595 3.960 -0.102 0.000 0.263 372 G HA3 -0.303 3.595 3.960 -0.102 0.000 0.263 372 G C 0.536 175.578 174.900 0.236 0.000 0.977 372 G CA 0.846 46.129 45.100 0.305 0.000 0.659 372 G HN 0.579 nan 8.290 nan 0.000 0.533 373 Q N -0.863 118.968 119.800 0.053 0.000 2.378 373 Q HA 0.353 4.631 4.340 -0.102 0.000 0.216 373 Q C 2.341 178.205 176.000 -0.227 0.000 0.892 373 Q CA 0.329 56.103 55.803 -0.049 0.000 0.931 373 Q CB 0.374 29.086 28.738 -0.044 0.000 1.086 373 Q HN 0.633 nan 8.270 nan 0.000 0.528 374 L N 1.075 122.067 121.223 -0.384 0.000 2.818 374 L HA 0.188 4.466 4.340 -0.102 0.000 0.243 374 L C -0.026 176.645 176.870 -0.333 0.000 1.185 374 L CA -0.169 54.357 54.840 -0.524 0.000 0.988 374 L CB 0.100 41.532 42.059 -1.044 0.000 1.292 374 L HN 0.042 nan 8.230 nan 0.000 0.519 375 H N 2.152 121.197 119.070 -0.042 0.000 2.742 375 H HA 0.110 4.605 4.556 -0.102 0.000 0.302 375 H C 0.116 175.442 175.328 -0.003 0.000 1.069 375 H CA -0.074 55.986 56.048 0.020 0.000 1.446 375 H CB 0.657 30.437 29.762 0.030 0.000 1.462 375 H HN 0.342 nan 8.280 nan 0.000 0.499 376 E N 2.958 123.224 120.200 0.110 0.000 2.026 376 E HA 0.396 4.684 4.350 -0.102 0.000 0.253 376 E C 0.881 177.525 176.600 0.073 0.000 1.056 376 E CA -0.507 55.932 56.400 0.065 0.000 0.927 376 E CB 0.389 30.111 29.700 0.036 0.000 1.172 376 E HN 0.830 nan 8.360 nan 0.000 0.445 377 G N 2.984 111.826 108.800 0.070 0.000 2.547 377 G HA2 -0.423 3.476 3.960 -0.102 0.000 0.271 377 G HA3 -0.423 3.476 3.960 -0.102 0.000 0.271 377 G C 0.770 175.706 174.900 0.059 0.000 1.209 377 G CA 0.250 45.379 45.100 0.048 0.000 0.959 377 G HN 0.876 nan 8.290 nan 0.000 0.563 378 S N 0.895 116.620 115.700 0.041 0.000 2.634 378 S HA 0.222 4.630 4.470 -0.102 0.000 0.221 378 S C 0.899 175.536 174.600 0.063 0.000 0.952 378 S CA 0.690 58.913 58.200 0.040 0.000 0.930 378 S CB -0.140 63.070 63.200 0.017 0.000 0.780 378 S HN 0.672 nan 8.310 nan 0.000 0.498 379 N N 0.000 118.745 118.700 0.075 0.000 1.763 379 N HA 0.000 4.679 4.740 -0.102 0.000 0.220 379 N CA 0.000 53.093 53.050 0.072 0.000 0.885 379 N CB 0.000 38.526 38.487 0.065 0.000 1.341 379 N HN 0.000 nan 8.380 nan 0.000 0.667