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 1rrp_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.891 176.000 -0.181 0.000 1.003 8 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 8 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 9 V N 4.922 124.690 119.914 -0.242 0.000 2.357 9 V HA 0.628 4.749 4.120 0.002 0.000 0.284 9 V C -0.513 175.234 176.094 -0.579 0.000 1.018 9 V CA -0.277 61.784 62.300 -0.399 0.000 0.841 9 V CB 1.500 33.119 31.823 -0.341 0.000 0.991 9 V HN 0.775 nan 8.190 nan 0.000 0.437 10 Q N 3.800 123.162 119.800 -0.730 0.000 2.389 10 Q HA 0.739 5.080 4.340 0.002 0.000 0.277 10 Q C -1.817 173.688 176.000 -0.824 0.000 1.082 10 Q CA -0.586 54.829 55.803 -0.647 0.000 0.810 10 Q CB 3.233 31.802 28.738 -0.282 0.000 1.374 10 Q HN 0.615 nan 8.270 nan 0.000 0.422 11 F N 0.351 120.294 119.950 -0.013 0.000 2.578 11 F HA 0.407 4.935 4.527 0.002 0.000 0.311 11 F C -0.270 175.685 175.800 0.259 0.000 1.094 11 F CA -0.950 57.123 58.000 0.122 0.000 0.923 11 F CB 1.679 40.779 39.000 0.167 0.000 1.230 11 F HN 0.230 nan 8.300 nan 0.000 0.450 12 K N 2.627 123.280 120.400 0.422 0.000 2.285 12 K HA 0.586 4.907 4.320 0.002 0.000 0.286 12 K C -1.602 175.185 176.600 0.312 0.000 1.072 12 K CA -0.480 56.008 56.287 0.337 0.000 0.913 12 K CB 0.683 33.274 32.500 0.152 0.000 1.067 12 K HN 0.648 nan 8.250 nan 0.000 0.479 13 L N 6.330 127.774 121.223 0.369 0.000 2.319 13 L HA 0.319 4.660 4.340 0.002 0.000 0.281 13 L C -1.228 175.773 176.870 0.218 0.000 1.005 13 L CA -0.685 54.303 54.840 0.247 0.000 0.828 13 L CB 1.722 43.915 42.059 0.223 0.000 1.227 13 L HN 0.423 nan 8.230 nan 0.000 0.415 14 V N 3.504 123.461 119.914 0.071 0.000 2.333 14 V HA 0.485 4.606 4.120 0.002 0.000 0.274 14 V C -0.291 175.802 176.094 -0.002 0.000 1.028 14 V CA -0.782 61.546 62.300 0.046 0.000 0.851 14 V CB 1.147 32.889 31.823 -0.136 0.000 1.000 14 V HN 0.652 nan 8.190 nan 0.000 0.456 15 L N 7.553 128.806 121.223 0.050 0.000 2.255 15 L HA 0.726 5.068 4.340 0.002 0.000 0.289 15 L C 0.004 176.824 176.870 -0.083 0.000 1.046 15 L CA 0.123 54.951 54.840 -0.020 0.000 0.816 15 L CB 1.196 43.276 42.059 0.036 0.000 1.197 15 L HN 0.812 nan 8.230 nan 0.000 0.427 16 V N 2.622 122.401 119.914 -0.225 0.000 2.960 16 V HA 1.129 5.250 4.120 0.002 0.000 0.315 16 V C -0.119 175.441 176.094 -0.890 0.000 1.087 16 V CA 0.093 62.115 62.300 -0.462 0.000 0.982 16 V CB 1.413 33.024 31.823 -0.353 0.000 1.039 16 V HN 1.190 nan 8.190 nan 0.000 0.437 17 G N 1.397 109.273 108.800 -1.541 0.000 2.318 17 G HA2 0.268 4.229 3.960 0.002 0.000 0.302 17 G HA3 0.268 4.229 3.960 0.002 0.000 0.302 17 G C -1.515 173.213 174.900 -0.286 0.000 1.633 17 G CA -0.667 43.680 45.100 -1.255 0.000 0.965 17 G HN 1.015 nan 8.290 nan 0.000 0.698 18 D N 0.485 121.068 120.400 0.305 0.000 2.658 18 D HA 0.394 5.035 4.640 0.002 0.000 0.230 18 D C 1.471 177.899 176.300 0.214 0.000 1.118 18 D CA 1.587 55.836 54.000 0.415 0.000 0.848 18 D CB 0.588 41.602 40.800 0.357 0.000 1.160 18 D HN 0.844 nan 8.370 nan 0.000 0.497 19 G N 1.077 110.030 108.800 0.256 0.000 2.568 19 G HA2 0.326 4.287 3.960 0.002 0.000 0.231 19 G HA3 0.326 4.287 3.960 0.002 0.000 0.231 19 G C 1.254 176.213 174.900 0.099 0.000 1.261 19 G CA -0.067 45.165 45.100 0.219 0.000 0.855 19 G HN 0.900 nan 8.290 nan 0.000 0.576 20 G N 0.078 108.767 108.800 -0.186 0.000 2.253 20 G HA2 -0.305 3.656 3.960 0.002 0.000 0.251 20 G HA3 -0.305 3.656 3.960 0.002 0.000 0.251 20 G C 1.526 176.307 174.900 -0.198 0.000 0.998 20 G CA 1.248 46.113 45.100 -0.392 0.000 0.621 20 G HN 1.843 nan 8.290 nan 0.000 0.524 21 T N -1.128 113.373 114.554 -0.089 0.000 3.051 21 T HA 0.347 4.698 4.350 0.002 0.000 0.269 21 T C 2.547 177.189 174.700 -0.096 0.000 1.127 21 T CA 1.859 63.928 62.100 -0.053 0.000 1.107 21 T CB -0.130 68.722 68.868 -0.028 0.000 0.898 21 T HN 2.349 nan 8.240 nan 0.000 0.517 22 G N 1.393 110.117 108.800 -0.127 0.000 2.159 22 G HA2 -0.278 3.683 3.960 0.002 0.000 0.227 22 G HA3 -0.278 3.683 3.960 0.002 0.000 0.227 22 G C 0.810 175.687 174.900 -0.037 0.000 0.986 22 G CA 0.294 45.339 45.100 -0.092 0.000 0.651 22 G HN 0.525 nan 8.290 nan 0.000 0.523 23 K N -0.202 120.163 120.400 -0.057 0.000 2.052 23 K HA -0.187 4.134 4.320 0.002 0.000 0.215 23 K C 2.513 179.153 176.600 0.067 0.000 1.053 23 K CA 2.201 58.485 56.287 -0.005 0.000 0.934 23 K CB -0.486 31.987 32.500 -0.046 0.000 0.717 23 K HN 0.411 nan 8.250 nan 0.000 0.450 24 T N 0.652 115.214 114.554 0.013 0.000 2.701 24 T HA -0.099 4.252 4.350 0.002 0.000 0.263 24 T C 2.007 176.697 174.700 -0.015 0.000 1.040 24 T CA 1.796 63.891 62.100 -0.007 0.000 1.147 24 T CB -0.452 68.415 68.868 -0.003 0.000 0.865 24 T HN 0.290 nan 8.240 nan 0.000 0.426 25 T N 2.250 116.791 114.554 -0.022 0.000 2.778 25 T HA -0.115 4.236 4.350 0.002 0.000 0.269 25 T C 1.505 176.281 174.700 0.127 0.000 1.050 25 T CA 1.058 63.138 62.100 -0.034 0.000 1.137 25 T CB -0.514 68.270 68.868 -0.141 0.000 0.860 25 T HN 0.312 nan 8.240 nan 0.000 0.468 26 F N 2.239 122.184 119.950 -0.009 0.000 2.031 26 F HA -0.133 4.395 4.527 0.002 0.000 0.295 26 F C 2.288 178.091 175.800 0.006 0.000 1.133 26 F CA 0.855 58.879 58.000 0.040 0.000 1.188 26 F CB -0.987 37.987 39.000 -0.042 0.000 0.974 26 F HN -0.053 nan 8.300 nan 0.000 0.473 27 V N 1.067 120.876 119.914 -0.174 0.000 2.295 27 V HA -0.305 3.816 4.120 0.002 0.000 0.246 27 V C 2.352 178.289 176.094 -0.262 0.000 1.049 27 V CA 2.229 64.315 62.300 -0.357 0.000 1.024 27 V CB -0.842 30.823 31.823 -0.263 0.000 0.648 27 V HN 0.277 nan 8.190 nan 0.000 0.447 28 K N -0.180 120.096 120.400 -0.207 0.000 2.519 28 K HA -0.161 4.160 4.320 0.002 0.000 0.196 28 K C 2.180 178.754 176.600 -0.043 0.000 1.041 28 K CA 0.916 57.102 56.287 -0.169 0.000 0.954 28 K CB -0.126 32.291 32.500 -0.138 0.000 0.774 28 K HN 0.448 nan 8.250 nan 0.000 0.480 29 R N -0.197 120.327 120.500 0.041 0.000 2.128 29 R HA -0.021 4.320 4.340 0.002 0.000 0.211 29 R C 1.432 177.800 176.300 0.113 0.000 1.067 29 R CA 0.721 56.915 56.100 0.157 0.000 1.010 29 R CB -0.038 30.468 30.300 0.343 0.000 0.922 29 R HN 0.102 nan 8.270 nan 0.000 0.457 30 H N -0.216 118.745 119.070 -0.183 0.000 2.561 30 H HA -0.007 4.550 4.556 0.002 0.000 0.278 30 H C 1.145 176.330 175.328 -0.238 0.000 1.014 30 H CA 1.047 56.922 56.048 -0.288 0.000 1.211 30 H CB 0.428 29.929 29.762 -0.435 0.000 1.365 30 H HN 0.178 nan 8.280 nan 0.000 0.594 31 L N -1.488 119.691 121.223 -0.073 0.000 2.388 31 L HA 0.128 4.470 4.340 0.002 0.000 0.209 31 L C 1.442 178.275 176.870 -0.061 0.000 1.061 31 L CA 1.193 55.971 54.840 -0.104 0.000 0.834 31 L CB 0.407 42.383 42.059 -0.138 0.000 1.029 31 L HN 0.012 nan 8.230 nan 0.000 0.473 32 T N -1.497 113.041 114.554 -0.028 0.000 2.958 32 T HA 0.343 4.694 4.350 0.002 0.000 0.256 32 T C 1.072 175.788 174.700 0.027 0.000 0.983 32 T CA 0.318 62.416 62.100 -0.003 0.000 0.924 32 T CB 0.653 69.522 68.868 0.002 0.000 1.136 32 T HN 0.369 nan 8.240 nan 0.000 0.506 33 G N 3.106 111.937 108.800 0.052 0.000 2.148 33 G HA2 -0.252 3.709 3.960 0.002 0.000 0.254 33 G HA3 -0.252 3.709 3.960 0.002 0.000 0.254 33 G C -0.114 174.860 174.900 0.123 0.000 0.981 33 G CA 0.501 45.658 45.100 0.095 0.000 0.670 33 G HN 0.689 nan 8.290 nan 0.000 0.528 34 E N -1.047 119.221 120.200 0.114 0.000 2.250 34 E HA 0.722 5.073 4.350 0.002 0.000 0.269 34 E C -0.795 175.933 176.600 0.214 0.000 1.018 34 E CA -1.272 55.208 56.400 0.133 0.000 0.873 34 E CB 1.437 31.181 29.700 0.074 0.000 1.134 34 E HN 0.360 nan 8.360 nan 0.000 0.403 35 F N 1.535 121.519 119.950 0.057 0.000 2.434 35 F HA 0.258 4.786 4.527 0.002 0.000 0.355 35 F C -0.743 175.088 175.800 0.052 0.000 1.115 35 F CA -1.127 56.912 58.000 0.065 0.000 1.010 35 F CB 1.589 40.627 39.000 0.064 0.000 1.234 35 F HN 0.515 nan 8.300 nan 0.000 0.439 36 E N 5.302 125.221 120.200 -0.468 0.000 2.104 36 E HA 0.140 4.491 4.350 0.002 0.000 0.278 36 E C 0.558 176.858 176.600 -0.500 0.000 1.127 36 E CA 0.315 56.510 56.400 -0.342 0.000 0.897 36 E CB 0.737 30.304 29.700 -0.223 0.000 1.043 36 E HN 0.698 nan 8.360 nan 0.000 0.410 37 K N 3.688 123.969 120.400 -0.199 0.000 2.155 37 K HA -0.054 4.267 4.320 0.002 0.000 0.203 37 K C 0.462 177.036 176.600 -0.044 0.000 1.052 37 K CA 0.909 57.156 56.287 -0.066 0.000 0.948 37 K CB -0.097 32.459 32.500 0.093 0.000 0.728 37 K HN 0.431 nan 8.250 nan 0.000 0.448 38 K N 0.796 121.182 120.400 -0.023 0.000 2.118 38 K HA 0.076 4.397 4.320 0.002 0.000 0.264 38 K C -0.695 175.958 176.600 0.088 0.000 1.000 38 K CA -0.729 55.583 56.287 0.041 0.000 0.929 38 K CB 0.713 33.242 32.500 0.049 0.000 1.021 38 K HN -0.221 nan 8.250 nan 0.000 0.463 39 Y N 2.151 122.443 120.300 -0.013 0.000 2.350 39 Y HA 0.280 4.832 4.550 0.002 0.000 0.340 39 Y C -1.080 174.825 175.900 0.008 0.000 1.006 39 Y CA -1.425 56.673 58.100 -0.003 0.000 1.166 39 Y CB 0.801 39.271 38.460 0.017 0.000 1.168 39 Y HN 0.334 nan 8.280 nan 0.000 0.502 40 V N 6.709 126.917 119.914 0.491 0.000 2.538 40 V HA 0.387 4.508 4.120 0.002 0.000 0.265 40 V C 0.105 176.323 176.094 0.206 0.000 0.977 40 V CA -1.093 61.307 62.300 0.166 0.000 0.852 40 V CB 0.530 32.414 31.823 0.102 0.000 1.058 40 V HN 1.022 nan 8.190 nan 0.000 0.462 41 A N 3.025 125.889 122.820 0.074 0.000 2.608 41 A HA 0.247 4.568 4.320 0.002 0.000 0.239 41 A C 0.813 178.481 177.584 0.139 0.000 1.018 41 A CA 0.817 52.968 52.037 0.189 0.000 0.766 41 A CB -0.137 18.883 19.000 0.033 0.000 0.928 41 A HN 0.718 nan 8.150 nan 0.000 0.512 42 T N 4.643 119.276 114.554 0.131 0.000 2.761 42 T HA 0.348 4.699 4.350 0.002 0.000 0.296 42 T C 0.316 174.963 174.700 -0.089 0.000 0.934 42 T CA -0.371 61.744 62.100 0.025 0.000 1.091 42 T CB 0.243 69.117 68.868 0.009 0.000 0.896 42 T HN 0.376 nan 8.240 nan 0.000 0.515 43 L N 3.524 124.697 121.223 -0.084 0.000 2.395 43 L HA 0.298 4.639 4.340 0.002 0.000 0.268 43 L C 1.365 178.008 176.870 -0.378 0.000 1.223 43 L CA 0.156 54.919 54.840 -0.128 0.000 1.093 43 L CB -1.421 40.688 42.059 0.085 0.000 1.349 43 L HN 1.044 nan 8.230 nan 0.000 0.427 44 G N 2.353 110.541 108.800 -1.019 0.000 2.330 44 G HA2 -0.140 3.821 3.960 0.002 0.000 0.239 44 G HA3 -0.140 3.821 3.960 0.002 0.000 0.239 44 G C 0.097 174.818 174.900 -0.297 0.000 0.818 44 G CA 0.295 45.054 45.100 -0.568 0.000 1.189 44 G HN 0.750 nan 8.290 nan 0.000 0.337 45 V N 0.270 119.968 119.914 -0.359 0.000 3.772 45 V HA -0.136 3.985 4.120 0.002 0.000 0.537 45 V C 0.313 176.201 176.094 -0.343 0.000 0.682 45 V CA 2.049 64.082 62.300 -0.446 0.000 2.099 45 V CB 0.412 31.626 31.823 -1.015 0.000 2.496 45 V HN 1.584 nan 8.190 nan 0.000 0.519 46 E N 4.061 124.101 120.200 -0.267 0.000 2.321 46 E HA 0.708 5.059 4.350 0.002 0.000 0.278 46 E C -1.498 174.865 176.600 -0.395 0.000 0.902 46 E CA -0.673 55.536 56.400 -0.318 0.000 0.758 46 E CB 2.267 31.869 29.700 -0.164 0.000 1.213 46 E HN 0.651 nan 8.360 nan 0.000 0.426 47 V N 4.850 124.390 119.914 -0.624 0.000 2.448 47 V HA 0.465 4.586 4.120 0.002 0.000 0.295 47 V C -0.746 174.998 176.094 -0.584 0.000 1.025 47 V CA -0.481 61.465 62.300 -0.590 0.000 0.859 47 V CB 1.523 32.821 31.823 -0.875 0.000 0.988 47 V HN 0.639 nan 8.190 nan 0.000 0.431 48 H N 5.311 124.263 119.070 -0.197 0.000 2.851 48 H HA 0.508 5.065 4.556 0.002 0.000 0.372 48 H C -2.799 172.454 175.328 -0.125 0.000 1.158 48 H CA -1.968 53.989 56.048 -0.151 0.000 1.159 48 H CB 2.901 32.587 29.762 -0.126 0.000 1.757 48 H HN 0.380 nan 8.280 nan 0.000 0.546 49 P HA 0.362 nan 4.420 nan 0.000 0.293 49 P C -0.784 176.429 177.300 -0.146 0.000 1.291 49 P CA -0.645 62.420 63.100 -0.058 0.000 0.867 49 P CB 2.012 33.660 31.700 -0.087 0.000 1.074 50 L N 2.576 123.671 121.223 -0.214 0.000 2.385 50 L HA 0.527 4.869 4.340 0.002 0.000 0.273 50 L C 0.116 176.562 176.870 -0.706 0.000 0.990 50 L CA -1.208 53.334 54.840 -0.497 0.000 0.821 50 L CB 2.311 43.984 42.059 -0.642 0.000 1.279 50 L HN 0.201 nan 8.230 nan 0.000 0.412 51 V N -0.606 118.792 119.914 -0.859 0.000 2.459 51 V HA 0.639 4.760 4.120 0.002 0.000 0.295 51 V C -0.984 174.431 176.094 -1.131 0.000 1.029 51 V CA -0.509 61.276 62.300 -0.858 0.000 0.874 51 V CB 1.574 33.048 31.823 -0.582 0.000 0.985 51 V HN 0.433 nan 8.190 nan 0.000 0.438 52 F N 2.762 122.351 119.950 -0.602 0.000 2.507 52 F HA 0.594 5.122 4.527 0.002 0.000 0.328 52 F C 0.146 175.527 175.800 -0.699 0.000 1.136 52 F CA -0.812 56.745 58.000 -0.739 0.000 0.930 52 F CB 1.410 39.809 39.000 -1.002 0.000 1.166 52 F HN 0.642 nan 8.300 nan 0.000 0.436 53 H N 0.240 119.229 119.070 -0.134 0.000 2.668 53 H HA 0.489 5.046 4.556 0.002 0.000 0.303 53 H C 0.524 175.813 175.328 -0.066 0.000 1.074 53 H CA -0.365 55.627 56.048 -0.093 0.000 1.406 53 H CB 0.887 30.616 29.762 -0.054 0.000 1.442 53 H HN 0.643 nan 8.280 nan 0.000 0.482 54 T N -0.391 114.202 114.554 0.065 0.000 2.927 54 T HA 0.101 4.452 4.350 0.002 0.000 0.286 54 T C 1.381 176.142 174.700 0.102 0.000 1.040 54 T CA -0.878 61.291 62.100 0.114 0.000 1.010 54 T CB 1.145 70.087 68.868 0.122 0.000 1.177 54 T HN 0.666 nan 8.240 nan 0.000 0.546 55 N N 0.769 119.533 118.700 0.107 0.000 2.309 55 N HA -0.107 4.634 4.740 0.002 0.000 0.182 55 N C 1.102 176.645 175.510 0.056 0.000 1.018 55 N CA 0.801 53.895 53.050 0.074 0.000 0.876 55 N CB -0.472 38.057 38.487 0.070 0.000 0.972 55 N HN 0.654 nan 8.380 nan 0.000 0.434 56 R N 0.425 120.961 120.500 0.059 0.000 2.568 56 R HA 0.347 4.688 4.340 0.002 0.000 0.288 56 R C 0.358 176.676 176.300 0.030 0.000 1.077 56 R CA 0.289 56.414 56.100 0.042 0.000 1.102 56 R CB -0.041 30.286 30.300 0.045 0.000 1.278 56 R HN 0.401 nan 8.270 nan 0.000 0.560 57 G N 1.808 110.627 108.800 0.033 0.000 2.566 57 G HA2 -0.171 3.790 3.960 0.002 0.000 0.599 57 G HA3 -0.171 3.790 3.960 0.002 0.000 0.599 57 G C -3.082 171.825 174.900 0.012 0.000 1.292 57 G CA -1.136 43.976 45.100 0.019 0.000 0.922 57 G HN 0.034 nan 8.290 nan 0.000 0.514 58 P HA 0.714 nan 4.420 nan 0.000 0.285 58 P C -0.251 176.952 177.300 -0.161 0.000 1.269 58 P CA -0.636 62.408 63.100 -0.093 0.000 0.844 58 P CB 1.567 33.233 31.700 -0.056 0.000 1.094 59 I N -2.277 118.147 120.570 -0.244 0.000 2.730 59 I HA 0.622 4.793 4.170 0.002 0.000 0.298 59 I C -0.819 175.066 176.117 -0.386 0.000 1.089 59 I CA -1.299 59.830 61.300 -0.285 0.000 1.041 59 I CB 3.026 40.906 38.000 -0.200 0.000 1.235 59 I HN 0.175 nan 8.210 nan 0.000 0.423 60 K N 3.996 124.152 120.400 -0.406 0.000 2.244 60 K HA 0.544 4.865 4.320 0.002 0.000 0.260 60 K C -1.998 174.426 176.600 -0.294 0.000 0.951 60 K CA -0.545 55.534 56.287 -0.348 0.000 0.826 60 K CB 1.545 33.889 32.500 -0.260 0.000 1.108 60 K HN 0.534 nan 8.250 nan 0.000 0.433 61 F N 3.016 122.900 119.950 -0.110 0.000 2.388 61 F HA 0.307 4.835 4.527 0.002 0.000 0.358 61 F C 0.149 175.967 175.800 0.030 0.000 1.122 61 F CA -0.952 57.084 58.000 0.060 0.000 1.056 61 F CB 1.195 40.253 39.000 0.097 0.000 1.155 61 F HN 0.386 nan 8.300 nan 0.000 0.461 62 N N 3.801 122.709 118.700 0.345 0.000 2.437 62 N HA 0.219 4.960 4.740 0.002 0.000 0.243 62 N C -0.865 174.860 175.510 0.358 0.000 1.041 62 N CA -0.085 53.114 53.050 0.249 0.000 0.940 62 N CB 1.581 40.219 38.487 0.252 0.000 1.133 62 N HN 0.164 nan 8.380 nan 0.000 0.506 63 V N 2.696 122.751 119.914 0.235 0.000 2.364 63 V HA 0.209 4.330 4.120 0.002 0.000 0.272 63 V C -0.282 175.937 176.094 0.208 0.000 1.036 63 V CA -0.783 61.674 62.300 0.261 0.000 0.880 63 V CB 0.465 32.394 31.823 0.176 0.000 0.991 63 V HN 0.540 nan 8.190 nan 0.000 0.460 64 W N 3.037 124.374 121.300 0.061 0.000 2.085 64 W HA 0.336 4.996 4.660 0.001 0.000 0.392 64 W C 0.496 177.014 176.519 -0.002 0.000 0.862 64 W CA -0.964 56.385 57.345 0.007 0.000 1.542 64 W CB 0.132 29.600 29.460 0.014 0.000 1.672 64 W HN 0.587 nan 8.180 nan 0.000 0.309 65 D N 2.506 122.992 120.400 0.143 0.000 2.398 65 D HA 0.007 4.648 4.640 0.002 0.000 0.250 65 D C 0.856 177.178 176.300 0.037 0.000 1.287 65 D CA 0.299 54.360 54.000 0.101 0.000 0.992 65 D CB 0.435 41.312 40.800 0.129 0.000 1.071 65 D HN 0.215 nan 8.370 nan 0.000 0.514 66 T N 0.430 115.022 114.554 0.064 0.000 2.732 66 T HA 0.632 4.983 4.350 0.002 0.000 0.287 66 T C 0.607 175.321 174.700 0.024 0.000 0.993 66 T CA -0.757 61.374 62.100 0.052 0.000 0.966 66 T CB 1.155 70.177 68.868 0.257 0.000 1.047 66 T HN 0.327 nan 8.240 nan 0.000 0.527 67 A N -0.438 122.387 122.820 0.008 0.000 2.257 67 A HA 0.705 5.026 4.320 0.002 0.000 0.289 67 A C 1.333 179.031 177.584 0.190 0.000 1.095 67 A CA -0.263 51.755 52.037 -0.033 0.000 0.836 67 A CB 0.175 18.879 19.000 -0.494 0.000 1.111 67 A HN 1.145 nan 8.150 nan 0.000 0.497 68 G N -1.374 107.587 108.800 0.269 0.000 2.780 68 G HA2 0.176 4.137 3.960 0.002 0.000 0.198 68 G HA3 0.176 4.137 3.960 0.002 0.000 0.198 68 G C 0.275 175.452 174.900 0.462 0.000 1.067 68 G CA -0.167 45.173 45.100 0.401 0.000 0.765 68 G HN 0.732 nan 8.290 nan 0.000 0.581 69 Q N 1.283 121.344 119.800 0.435 0.000 2.262 69 Q HA 0.100 4.441 4.340 0.002 0.000 0.298 69 Q C 0.656 176.878 176.000 0.371 0.000 1.083 69 Q CA 0.040 56.068 55.803 0.375 0.000 0.962 69 Q CB 0.895 29.852 28.738 0.365 0.000 1.104 69 Q HN 0.369 nan 8.270 nan 0.000 0.376 70 E N 2.586 122.912 120.200 0.209 0.000 2.273 70 E HA -0.267 4.084 4.350 0.002 0.000 0.198 70 E C 1.281 177.922 176.600 0.068 0.000 1.002 70 E CA 1.531 58.003 56.400 0.120 0.000 0.828 70 E CB -0.278 29.439 29.700 0.028 0.000 0.747 70 E HN 0.627 nan 8.360 nan 0.000 0.491 71 K N 0.103 120.500 120.400 -0.004 0.000 2.520 71 K HA -0.152 4.169 4.320 0.002 0.000 0.197 71 K C 0.682 177.064 176.600 -0.364 0.000 1.044 71 K CA 1.216 57.373 56.287 -0.217 0.000 0.938 71 K CB -0.266 32.028 32.500 -0.343 0.000 0.767 71 K HN 0.162 nan 8.250 nan 0.000 0.481 72 F N 0.462 120.455 119.950 0.072 0.000 2.704 72 F HA 0.325 4.853 4.527 0.001 0.000 0.304 72 F C 2.301 178.120 175.800 0.032 0.000 1.094 72 F CA -0.116 57.931 58.000 0.079 0.000 1.275 72 F CB 0.162 39.259 39.000 0.162 0.000 1.073 72 F HN 0.116 nan 8.300 nan 0.000 0.586 73 G N 0.941 109.834 108.800 0.154 0.000 2.785 73 G HA2 -0.363 3.598 3.960 0.002 0.000 0.225 73 G HA3 -0.363 3.598 3.960 0.002 0.000 0.225 73 G C 1.908 176.797 174.900 -0.018 0.000 1.093 73 G CA 1.408 46.535 45.100 0.046 0.000 0.740 73 G HN 0.506 nan 8.290 nan 0.000 0.629 74 G N 1.382 110.172 108.800 -0.017 0.000 2.679 74 G HA2 -0.107 3.855 3.960 0.002 0.000 0.214 74 G HA3 -0.107 3.855 3.960 0.002 0.000 0.214 74 G C 1.811 176.632 174.900 -0.130 0.000 1.315 74 G CA 1.235 46.297 45.100 -0.063 0.000 0.836 74 G HN 0.708 nan 8.290 nan 0.000 0.580 75 L N 0.595 121.741 121.223 -0.128 0.000 2.151 75 L HA -0.111 4.230 4.340 0.002 0.000 0.215 75 L C 2.122 178.566 176.870 -0.710 0.000 1.084 75 L CA 1.733 56.378 54.840 -0.325 0.000 0.764 75 L CB -0.913 41.011 42.059 -0.225 0.000 0.891 75 L HN 0.312 nan 8.230 nan 0.000 0.435 76 R N 0.278 120.460 120.500 -0.530 0.000 4.559 76 R HA 0.065 4.406 4.340 0.002 0.000 0.177 76 R C -0.436 175.419 176.300 -0.741 0.000 1.875 76 R CA 0.541 56.325 56.100 -0.527 0.000 1.509 76 R CB -0.382 29.934 30.300 0.026 0.000 1.395 76 R HN 0.339 nan 8.270 nan 0.000 0.830 77 D N -0.334 119.705 120.400 -0.601 0.000 2.186 77 D HA 0.087 4.728 4.640 0.002 0.000 0.316 77 D C 1.663 177.835 176.300 -0.214 0.000 1.071 77 D CA 0.407 54.124 54.000 -0.472 0.000 0.869 77 D CB 0.424 41.048 40.800 -0.292 0.000 1.623 77 D HN 0.412 nan 8.370 nan 0.000 0.531 78 G N -0.160 108.510 108.800 -0.217 0.000 2.494 78 G HA2 -0.159 3.802 3.960 0.002 0.000 0.216 78 G HA3 -0.159 3.802 3.960 0.002 0.000 0.216 78 G C 0.889 175.851 174.900 0.103 0.000 1.140 78 G CA 0.398 45.472 45.100 -0.044 0.000 0.801 78 G HN 0.148 nan 8.290 nan 0.000 0.536 79 Y N 0.218 120.551 120.300 0.055 0.000 2.224 79 Y HA -0.018 4.533 4.550 0.002 0.000 0.289 79 Y C 2.467 178.312 175.900 -0.091 0.000 1.146 79 Y CA -0.215 57.920 58.100 0.058 0.000 1.182 79 Y CB -0.898 37.757 38.460 0.324 0.000 0.983 79 Y HN 0.222 nan 8.280 nan 0.000 0.524 80 Y N 0.489 120.772 120.300 -0.027 0.000 2.373 80 Y HA -0.016 4.535 4.550 0.002 0.000 0.293 80 Y C 1.375 177.192 175.900 -0.138 0.000 1.129 80 Y CA -0.810 57.239 58.100 -0.085 0.000 1.226 80 Y CB -1.285 37.172 38.460 -0.006 0.000 1.000 80 Y HN 0.045 nan 8.280 nan 0.000 0.549 81 I N -0.032 120.559 120.570 0.035 0.000 2.880 81 I HA -0.152 4.019 4.170 0.002 0.000 0.296 81 I C 0.707 176.782 176.117 -0.071 0.000 1.220 81 I CA -0.004 61.290 61.300 -0.010 0.000 1.435 81 I CB 0.210 38.206 38.000 -0.008 0.000 1.339 81 I HN 0.326 nan 8.210 nan 0.000 0.583 82 Q N 2.050 121.834 119.800 -0.027 0.000 2.437 82 Q HA -0.251 4.090 4.340 0.002 0.000 0.274 82 Q C 0.180 176.151 176.000 -0.049 0.000 1.165 82 Q CA 0.654 56.444 55.803 -0.022 0.000 0.925 82 Q CB -1.595 27.142 28.738 -0.003 0.000 1.327 82 Q HN 0.914 nan 8.270 nan 0.000 0.505 83 A N 0.222 122.994 122.820 -0.079 0.000 2.322 83 A HA 0.305 4.627 4.320 0.002 0.000 0.269 83 A C 0.781 178.365 177.584 -0.000 0.000 1.094 83 A CA -0.174 51.808 52.037 -0.092 0.000 0.807 83 A CB 0.659 19.564 19.000 -0.158 0.000 1.047 83 A HN 0.388 nan 8.150 nan 0.000 0.487 84 Q N -0.656 119.182 119.800 0.063 0.000 2.281 84 Q HA 0.242 4.583 4.340 0.002 0.000 0.215 84 Q C -0.304 175.738 176.000 0.071 0.000 0.867 84 Q CA 0.499 56.358 55.803 0.093 0.000 0.940 84 Q CB 0.480 29.328 28.738 0.185 0.000 1.111 84 Q HN 0.952 nan 8.270 nan 0.000 0.513 85 C N -2.840 116.501 119.300 0.069 0.000 3.249 85 C HA 0.884 5.345 4.460 0.002 0.000 0.358 85 C C -1.358 173.652 174.990 0.033 0.000 1.187 85 C CA -1.269 57.786 59.018 0.061 0.000 1.170 85 C CB 0.762 28.554 27.740 0.088 0.000 1.478 85 C HN 0.176 nan 8.230 nan 0.000 0.508 86 A N 1.374 124.203 122.820 0.015 0.000 2.539 86 A HA 0.908 5.230 4.320 0.002 0.000 0.296 86 A C -1.329 176.236 177.584 -0.032 0.000 1.073 86 A CA -0.635 51.383 52.037 -0.031 0.000 0.700 86 A CB 1.168 20.111 19.000 -0.095 0.000 1.296 86 A HN 1.120 nan 8.150 nan 0.000 0.405 87 I N 2.222 122.746 120.570 -0.077 0.000 2.359 87 I HA 0.302 4.473 4.170 0.002 0.000 0.284 87 I C -0.769 175.265 176.117 -0.139 0.000 1.018 87 I CA -0.172 61.056 61.300 -0.118 0.000 1.173 87 I CB 1.094 38.992 38.000 -0.169 0.000 1.326 87 I HN 0.471 nan 8.210 nan 0.000 0.462 88 I N 6.927 127.434 120.570 -0.106 0.000 2.325 88 I HA 0.336 4.507 4.170 0.002 0.000 0.291 88 I C -0.004 176.008 176.117 -0.176 0.000 1.019 88 I CA 0.001 61.218 61.300 -0.138 0.000 1.302 88 I CB 1.201 39.205 38.000 0.007 0.000 1.401 88 I HN 0.553 nan 8.210 nan 0.000 0.485 89 M N 8.184 127.629 119.600 -0.258 0.000 2.465 89 M HA 0.562 5.043 4.480 0.002 0.000 0.316 89 M C -1.555 174.667 176.300 -0.130 0.000 1.121 89 M CA -0.618 54.522 55.300 -0.267 0.000 0.934 89 M CB 2.033 34.437 32.600 -0.326 0.000 1.692 89 M HN 0.501 nan 8.290 nan 0.000 0.444 90 F N 1.005 120.893 119.950 -0.103 0.000 2.620 90 F HA 0.497 5.025 4.527 0.002 0.000 0.320 90 F C 0.226 176.020 175.800 -0.011 0.000 1.069 90 F CA -1.111 56.865 58.000 -0.039 0.000 0.953 90 F CB 0.578 39.570 39.000 -0.014 0.000 1.322 90 F HN 0.589 nan 8.300 nan 0.000 0.479 91 D N 0.367 121.012 120.400 0.409 0.000 2.224 91 D HA -0.098 4.543 4.640 0.002 0.000 0.205 91 D C 1.875 178.358 176.300 0.306 0.000 0.965 91 D CA 1.693 55.840 54.000 0.244 0.000 0.852 91 D CB 0.455 41.352 40.800 0.161 0.000 0.947 91 D HN 0.591 nan 8.370 nan 0.000 0.494 92 V N -0.130 120.150 119.914 0.610 0.000 0.595 92 V HA -0.363 3.758 4.120 0.002 0.000 0.063 92 V C 1.694 177.907 176.094 0.198 0.000 2.679 92 V CA 2.456 65.037 62.300 0.467 0.000 3.697 92 V CB -1.190 30.842 31.823 0.347 0.000 1.169 92 V HN 0.286 nan 8.190 nan 0.000 1.121 93 T N -1.606 113.036 114.554 0.146 0.000 3.086 93 T HA 0.242 4.593 4.350 0.002 0.000 0.250 93 T C 0.569 175.315 174.700 0.076 0.000 1.074 93 T CA 1.253 63.403 62.100 0.083 0.000 0.988 93 T CB -0.024 68.881 68.868 0.062 0.000 0.988 93 T HN 0.644 nan 8.240 nan 0.000 0.530 94 S N 0.601 116.362 115.700 0.102 0.000 2.386 94 S HA 0.289 4.760 4.470 0.002 0.000 0.152 94 S C 0.977 175.619 174.600 0.070 0.000 1.511 94 S CA -0.777 57.471 58.200 0.080 0.000 1.246 94 S CB -0.030 63.225 63.200 0.091 0.000 1.338 94 S HN 0.252 nan 8.310 nan 0.000 0.409 95 R N 0.921 121.435 120.500 0.025 0.000 2.246 95 R HA -0.196 4.145 4.340 0.002 0.000 0.266 95 R C 1.912 178.211 176.300 -0.001 0.000 1.163 95 R CA 2.138 58.222 56.100 -0.026 0.000 0.992 95 R CB -1.720 28.544 30.300 -0.061 0.000 0.895 95 R HN 0.479 nan 8.270 nan 0.000 0.465 96 V N 1.089 121.018 119.914 0.024 0.000 2.231 96 V HA -0.361 3.760 4.120 0.002 0.000 0.250 96 V C 2.581 178.709 176.094 0.056 0.000 1.058 96 V CA 2.589 64.912 62.300 0.037 0.000 1.022 96 V CB -1.430 30.425 31.823 0.053 0.000 0.640 96 V HN 0.726 nan 8.190 nan 0.000 0.445 97 T N -1.239 113.369 114.554 0.090 0.000 2.592 97 T HA -0.425 3.927 4.350 0.002 0.000 0.267 97 T C 1.817 176.538 174.700 0.035 0.000 1.060 97 T CA 2.510 64.694 62.100 0.139 0.000 1.167 97 T CB -0.944 68.053 68.868 0.216 0.000 0.863 97 T HN 0.475 nan 8.240 nan 0.000 0.431 98 Y N 2.469 122.576 120.300 -0.321 0.000 2.151 98 Y HA -0.126 4.425 4.550 0.002 0.000 0.284 98 Y C 2.687 178.388 175.900 -0.333 0.000 1.166 98 Y CA 1.874 59.574 58.100 -0.666 0.000 1.163 98 Y CB -0.563 37.356 38.460 -0.901 0.000 0.974 98 Y HN 0.253 nan 8.280 nan 0.000 0.511 99 K N -0.089 120.360 120.400 0.082 0.000 2.044 99 K HA -0.259 4.063 4.320 0.002 0.000 0.210 99 K C 1.621 178.189 176.600 -0.053 0.000 1.049 99 K CA 2.100 58.413 56.287 0.044 0.000 0.927 99 K CB -0.231 32.277 32.500 0.013 0.000 0.713 99 K HN 0.408 nan 8.250 nan 0.000 0.443 100 N N 0.016 118.698 118.700 -0.030 0.000 2.309 100 N HA -0.108 4.633 4.740 0.002 0.000 0.182 100 N C 1.514 176.998 175.510 -0.044 0.000 1.018 100 N CA 0.745 53.769 53.050 -0.045 0.000 0.876 100 N CB -0.127 38.380 38.487 0.034 0.000 0.972 100 N HN -0.070 nan 8.380 nan 0.000 0.434 101 V N 1.778 121.655 119.914 -0.062 0.000 2.233 101 V HA -0.298 3.824 4.120 0.002 0.000 0.256 101 V C -0.634 175.286 176.094 -0.289 0.000 1.069 101 V CA 2.252 64.483 62.300 -0.115 0.000 1.054 101 V CB -1.516 29.991 31.823 -0.526 0.000 0.664 101 V HN 0.287 nan 8.190 nan 0.000 0.453 102 P HA -0.138 nan 4.420 nan 0.000 0.218 102 P C 1.281 178.515 177.300 -0.111 0.000 1.146 102 P CA 1.529 64.232 63.100 -0.662 0.000 0.820 102 P CB -0.175 31.223 31.700 -0.502 0.000 0.778 103 N N -1.444 117.182 118.700 -0.125 0.000 2.039 103 N HA -0.159 4.582 4.740 0.002 0.000 0.193 103 N C 1.682 177.177 175.510 -0.025 0.000 1.044 103 N CA 1.352 54.319 53.050 -0.139 0.000 0.847 103 N CB -1.014 37.264 38.487 -0.349 0.000 1.030 103 N HN 0.304 nan 8.380 nan 0.000 0.422 104 W N 1.106 122.438 121.300 0.053 0.000 2.317 104 W HA -0.188 4.473 4.660 0.001 0.000 0.318 104 W C 2.514 179.118 176.519 0.141 0.000 1.227 104 W CA 1.415 58.828 57.345 0.113 0.000 1.269 104 W CB -1.139 28.382 29.460 0.102 0.000 1.155 104 W HN 0.380 nan 8.180 nan 0.000 0.484 105 H N 0.577 119.852 119.070 0.343 0.000 2.437 105 H HA -0.241 4.316 4.556 0.002 0.000 0.296 105 H C 2.298 177.774 175.328 0.248 0.000 1.121 105 H CA 2.558 58.794 56.048 0.314 0.000 1.255 105 H CB -0.200 29.864 29.762 0.503 0.000 1.366 105 H HN 0.085 nan 8.280 nan 0.000 0.512 106 R N -0.095 120.505 120.500 0.166 0.000 2.055 106 R HA -0.103 4.238 4.340 0.002 0.000 0.226 106 R C 1.579 177.925 176.300 0.076 0.000 1.135 106 R CA 1.588 57.733 56.100 0.075 0.000 0.959 106 R CB -0.087 30.272 30.300 0.099 0.000 0.854 106 R HN 0.332 nan 8.270 nan 0.000 0.431 107 D N 0.923 121.413 120.400 0.150 0.000 2.172 107 D HA -0.197 4.444 4.640 0.002 0.000 0.196 107 D C 1.933 178.442 176.300 0.348 0.000 0.999 107 D CA 1.219 55.359 54.000 0.235 0.000 0.856 107 D CB -0.138 40.869 40.800 0.345 0.000 0.934 107 D HN 0.277 nan 8.370 nan 0.000 0.453 108 L N 0.274 121.649 121.223 0.254 0.000 1.973 108 L HA -0.116 4.225 4.340 0.002 0.000 0.208 108 L C 2.353 179.247 176.870 0.039 0.000 1.073 108 L CA 0.930 55.825 54.840 0.092 0.000 0.746 108 L CB -0.704 41.330 42.059 -0.041 0.000 0.891 108 L HN 0.020 nan 8.230 nan 0.000 0.433 109 V N -2.472 117.402 119.914 -0.067 0.000 3.440 109 V HA -0.140 3.982 4.120 0.002 0.000 0.274 109 V C 2.261 178.356 176.094 0.001 0.000 1.207 109 V CA 1.056 63.315 62.300 -0.069 0.000 1.183 109 V CB -1.061 30.661 31.823 -0.169 0.000 0.837 109 V HN 0.409 nan 8.190 nan 0.000 0.532 110 R N 0.937 121.465 120.500 0.047 0.000 2.048 110 R HA 0.009 4.351 4.340 0.002 0.000 0.221 110 R C 2.326 178.660 176.300 0.058 0.000 1.174 110 R CA 1.771 57.902 56.100 0.053 0.000 0.971 110 R CB -0.133 30.206 30.300 0.065 0.000 0.863 110 R HN 0.625 nan 8.270 nan 0.000 0.439 111 V N -0.509 119.464 119.914 0.099 0.000 2.488 111 V HA 0.002 4.123 4.120 0.002 0.000 0.246 111 V C 1.100 177.234 176.094 0.067 0.000 1.046 111 V CA 0.709 63.063 62.300 0.089 0.000 1.053 111 V CB -0.651 31.260 31.823 0.146 0.000 0.679 111 V HN 0.443 nan 8.190 nan 0.000 0.458 112 C N 2.213 121.550 119.300 0.063 0.000 2.801 112 C HA 0.685 5.146 4.460 0.002 0.000 0.296 112 C C 0.289 175.290 174.990 0.018 0.000 1.054 112 C CA -1.186 57.852 59.018 0.033 0.000 1.442 112 C CB -0.240 27.513 27.740 0.022 0.000 1.860 112 C HN 0.698 nan 8.230 nan 0.000 0.459 113 E N 2.912 123.122 120.200 0.018 0.000 2.494 113 E HA -0.044 4.308 4.350 0.002 0.000 0.262 113 E C 0.829 177.439 176.600 0.017 0.000 1.294 113 E CA 1.152 57.559 56.400 0.012 0.000 1.062 113 E CB 0.140 29.851 29.700 0.019 0.000 0.982 113 E HN 0.971 nan 8.360 nan 0.000 0.495 114 N N 0.024 118.739 118.700 0.025 0.000 1.073 114 N HA -0.368 4.373 4.740 0.002 0.000 0.127 114 N C 0.106 175.645 175.510 0.047 0.000 0.605 114 N CA 1.967 55.043 53.050 0.043 0.000 0.860 114 N CB -1.210 37.301 38.487 0.040 0.000 1.302 114 N HN 0.869 nan 8.380 nan 0.000 0.586 115 I N -2.629 117.969 120.570 0.048 0.000 8.811 115 I HA -0.174 3.997 4.170 0.002 0.000 0.126 115 I C -2.352 173.817 176.117 0.088 0.000 1.861 115 I CA 0.139 61.468 61.300 0.048 0.000 2.041 115 I CB -0.731 37.288 38.000 0.031 0.000 3.897 115 I HN 0.716 nan 8.210 nan 0.000 0.170 116 P HA 0.305 nan 4.420 nan 0.000 0.265 116 P C -0.834 176.610 177.300 0.240 0.000 1.193 116 P CA 0.521 63.742 63.100 0.202 0.000 0.765 116 P CB 0.543 32.288 31.700 0.074 0.000 0.823 117 I N 2.241 123.001 120.570 0.317 0.000 2.607 117 I HA 0.320 4.491 4.170 0.002 0.000 0.290 117 I C -0.299 175.889 176.117 0.118 0.000 1.129 117 I CA -1.223 60.191 61.300 0.190 0.000 1.042 117 I CB 2.549 40.646 38.000 0.162 0.000 1.242 117 I HN 0.005 nan 8.210 nan 0.000 0.421 118 V N 5.756 125.698 119.914 0.047 0.000 2.513 118 V HA 0.442 4.563 4.120 0.002 0.000 0.299 118 V C -0.586 175.472 176.094 -0.060 0.000 1.035 118 V CA -0.718 61.537 62.300 -0.074 0.000 0.889 118 V CB 2.265 34.063 31.823 -0.042 0.000 0.988 118 V HN 0.419 nan 8.190 nan 0.000 0.440 119 L N 5.570 126.765 121.223 -0.047 0.000 2.296 119 L HA 0.659 5.000 4.340 0.002 0.000 0.286 119 L C -0.598 176.223 176.870 -0.081 0.000 1.023 119 L CA 0.061 54.931 54.840 0.049 0.000 0.812 119 L CB 0.922 43.135 42.059 0.255 0.000 1.223 119 L HN 0.759 nan 8.230 nan 0.000 0.421 120 C N 3.521 122.668 119.300 -0.255 0.000 2.369 120 C HA 0.746 5.207 4.460 0.002 0.000 0.322 120 C C 0.719 175.268 174.990 -0.735 0.000 1.258 120 C CA -0.870 57.853 59.018 -0.491 0.000 1.487 120 C CB 0.996 28.418 27.740 -0.529 0.000 2.165 120 C HN 0.992 nan 8.230 nan 0.000 0.483 121 G N 2.875 111.275 108.800 -0.667 0.000 2.741 121 G HA2 0.340 4.301 3.960 0.002 0.000 0.336 121 G HA3 0.340 4.301 3.960 0.002 0.000 0.336 121 G C -0.296 174.352 174.900 -0.420 0.000 1.022 121 G CA -0.021 44.574 45.100 -0.841 0.000 1.193 121 G HN 0.769 nan 8.290 nan 0.000 0.455 122 N N 1.341 119.800 118.700 -0.401 0.000 2.381 122 N HA 0.210 4.951 4.740 0.002 0.000 0.254 122 N C 1.051 176.491 175.510 -0.117 0.000 1.264 122 N CA -0.215 52.689 53.050 -0.243 0.000 0.942 122 N CB 0.395 38.735 38.487 -0.245 0.000 1.190 122 N HN 0.470 nan 8.380 nan 0.000 0.495 123 K N -1.364 118.995 120.400 -0.067 0.000 3.512 123 K HA -0.145 4.176 4.320 0.002 0.000 0.309 123 K C 0.776 177.341 176.600 -0.058 0.000 1.350 123 K CA 0.861 57.133 56.287 -0.024 0.000 0.960 123 K CB -2.528 29.978 32.500 0.010 0.000 1.290 123 K HN 0.489 nan 8.250 nan 0.000 0.454 124 V N -0.022 119.820 119.914 -0.119 0.000 3.398 124 V HA -0.198 3.923 4.120 0.002 0.000 0.275 124 V C 1.838 177.821 176.094 -0.185 0.000 1.207 124 V CA 2.164 64.365 62.300 -0.165 0.000 1.189 124 V CB -0.549 31.100 31.823 -0.291 0.000 0.838 124 V HN 0.364 nan 8.190 nan 0.000 0.546 125 D N 0.436 120.756 120.400 -0.133 0.000 2.305 125 D HA 0.013 4.654 4.640 0.002 0.000 0.206 125 D C 0.888 177.145 176.300 -0.072 0.000 0.974 125 D CA 0.029 53.961 54.000 -0.114 0.000 0.871 125 D CB 0.023 40.762 40.800 -0.102 0.000 0.947 125 D HN 0.577 nan 8.370 nan 0.000 0.516 126 I N 1.732 122.274 120.570 -0.046 0.000 2.496 126 I HA -0.015 4.156 4.170 0.002 0.000 0.285 126 I C 1.478 177.581 176.117 -0.024 0.000 1.080 126 I CA -0.732 60.554 61.300 -0.022 0.000 1.404 126 I CB 1.267 39.267 38.000 0.001 0.000 1.403 126 I HN -0.268 nan 8.210 nan 0.000 0.539 127 K N 4.051 124.440 120.400 -0.018 0.000 1.991 127 K HA -0.158 4.163 4.320 0.002 0.000 0.212 127 K C 0.463 177.057 176.600 -0.010 0.000 1.049 127 K CA 1.582 57.859 56.287 -0.016 0.000 0.932 127 K CB -0.612 31.881 32.500 -0.012 0.000 0.717 127 K HN 0.607 nan 8.250 nan 0.000 0.441 128 D N 1.794 122.193 120.400 -0.003 0.000 2.817 128 D HA -0.028 4.613 4.640 0.002 0.000 0.226 128 D C 0.294 176.597 176.300 0.004 0.000 1.080 128 D CA 0.182 54.183 54.000 0.001 0.000 1.114 128 D CB -0.606 40.197 40.800 0.006 0.000 1.159 128 D HN 0.062 nan 8.370 nan 0.000 0.449 129 R N 1.328 121.828 120.500 -0.000 0.000 2.623 129 R HA -0.000 4.341 4.340 0.002 0.000 0.271 129 R C 0.749 177.052 176.300 0.005 0.000 1.043 129 R CA 0.256 56.360 56.100 0.006 0.000 1.083 129 R CB 0.583 30.883 30.300 -0.000 0.000 0.974 129 R HN -0.035 nan 8.270 nan 0.000 0.436 130 K N 2.685 123.093 120.400 0.014 0.000 2.380 130 K HA 0.100 4.421 4.320 0.002 0.000 0.200 130 K C 0.219 176.804 176.600 -0.025 0.000 1.201 130 K CA 0.401 56.686 56.287 -0.004 0.000 0.916 130 K CB 0.342 32.844 32.500 0.003 0.000 1.187 130 K HN 0.357 nan 8.250 nan 0.000 0.498 131 V N 5.007 124.918 119.914 -0.004 0.000 2.229 131 V HA 0.065 4.187 4.120 0.002 0.000 0.245 131 V C 0.460 176.534 176.094 -0.033 0.000 1.243 131 V CA -0.384 61.882 62.300 -0.057 0.000 1.176 131 V CB -0.488 31.335 31.823 0.000 0.000 1.323 131 V HN 0.081 nan 8.190 nan 0.000 0.499 132 K N 2.273 122.635 120.400 -0.065 0.000 2.508 132 K HA 0.068 4.390 4.320 0.002 0.000 0.273 132 K C 1.547 178.124 176.600 -0.039 0.000 0.964 132 K CA 0.675 56.936 56.287 -0.044 0.000 0.948 132 K CB 0.529 32.996 32.500 -0.055 0.000 0.917 132 K HN 0.522 nan 8.250 nan 0.000 0.512 133 A N 3.757 126.571 122.820 -0.010 0.000 1.849 133 A HA -0.258 4.064 4.320 0.002 0.000 0.217 133 A C 1.775 179.348 177.584 -0.019 0.000 1.202 133 A CA 2.533 54.573 52.037 0.004 0.000 0.629 133 A CB -0.585 18.428 19.000 0.022 0.000 0.834 133 A HN 0.812 nan 8.150 nan 0.000 0.447 134 K N -0.092 120.295 120.400 -0.022 0.000 2.442 134 K HA -0.058 4.263 4.320 0.002 0.000 0.199 134 K C 1.723 178.287 176.600 -0.061 0.000 1.044 134 K CA 1.558 57.830 56.287 -0.026 0.000 0.941 134 K CB -0.327 32.157 32.500 -0.026 0.000 0.759 134 K HN 0.301 nan 8.250 nan 0.000 0.472 135 S N 1.148 116.781 115.700 -0.111 0.000 2.371 135 S HA 0.040 4.511 4.470 0.002 0.000 0.224 135 S C 0.885 175.334 174.600 -0.251 0.000 1.029 135 S CA 0.252 58.319 58.200 -0.222 0.000 0.978 135 S CB -0.144 62.864 63.200 -0.320 0.000 0.833 135 S HN 0.227 nan 8.310 nan 0.000 0.466 136 I N 2.622 123.111 120.570 -0.134 0.000 2.741 136 I HA 0.013 4.184 4.170 0.002 0.000 0.288 136 I C 0.758 177.025 176.117 0.251 0.000 1.192 136 I CA 0.655 62.016 61.300 0.101 0.000 1.426 136 I CB -0.038 37.891 38.000 -0.119 0.000 1.367 136 I HN 0.056 nan 8.210 nan 0.000 0.563 137 V N 5.726 125.864 119.914 0.374 0.000 3.110 137 V HA -0.086 4.035 4.120 0.002 0.000 0.233 137 V C 1.354 177.488 176.094 0.067 0.000 1.550 137 V CA -0.024 62.356 62.300 0.134 0.000 1.186 137 V CB -0.442 31.421 31.823 0.068 0.000 1.052 137 V HN 0.588 nan 8.190 nan 0.000 0.452 138 F N 3.277 123.299 119.950 0.121 0.000 2.085 138 F HA -0.316 4.212 4.527 0.002 0.000 0.299 138 F C 2.756 178.501 175.800 -0.091 0.000 1.096 138 F CA 2.778 60.764 58.000 -0.023 0.000 1.227 138 F CB -0.431 38.513 39.000 -0.093 0.000 0.983 138 F HN 0.560 nan 8.300 nan 0.000 0.482 139 H N -0.060 118.954 119.070 -0.093 0.000 2.422 139 H HA -0.133 4.424 4.556 0.002 0.000 0.298 139 H C 2.161 177.353 175.328 -0.228 0.000 1.098 139 H CA 1.817 57.752 56.048 -0.187 0.000 1.315 139 H CB -1.010 28.709 29.762 -0.072 0.000 1.382 139 H HN 0.337 nan 8.280 nan 0.000 0.523 140 R N 1.111 121.079 120.500 -0.887 0.000 2.062 140 R HA -0.035 4.306 4.340 0.002 0.000 0.226 140 R C 2.648 178.728 176.300 -0.367 0.000 1.125 140 R CA 1.490 57.237 56.100 -0.590 0.000 0.966 140 R CB -0.104 29.859 30.300 -0.561 0.000 0.861 140 R HN 0.514 nan 8.270 nan 0.000 0.433 141 K N 0.480 120.669 120.400 -0.352 0.000 2.283 141 K HA -0.055 4.266 4.320 0.002 0.000 0.202 141 K C 1.446 177.819 176.600 -0.379 0.000 1.048 141 K CA 1.299 57.417 56.287 -0.282 0.000 0.948 141 K CB 0.145 32.531 32.500 -0.190 0.000 0.742 141 K HN -0.140 nan 8.250 nan 0.000 0.458 142 K N 0.926 120.960 120.400 -0.609 0.000 2.358 142 K HA 0.147 4.468 4.320 0.002 0.000 0.200 142 K C -0.623 175.755 176.600 -0.369 0.000 1.030 142 K CA -0.073 55.807 56.287 -0.679 0.000 1.097 142 K CB 0.329 31.933 32.500 -1.493 0.000 0.862 142 K HN 0.243 nan 8.250 nan 0.000 0.534 143 N N 1.078 119.611 118.700 -0.280 0.000 2.708 143 N HA -0.211 4.530 4.740 0.002 0.000 0.255 143 N C -1.261 174.187 175.510 -0.103 0.000 1.046 143 N CA 0.763 53.725 53.050 -0.146 0.000 0.715 143 N CB -1.429 37.016 38.487 -0.071 0.000 0.895 143 N HN 0.171 nan 8.380 nan 0.000 0.545 144 L N 0.332 121.469 121.223 -0.144 0.000 2.385 144 L HA 0.314 4.655 4.340 0.002 0.000 0.273 144 L C 0.638 177.387 176.870 -0.203 0.000 0.990 144 L CA -0.925 53.842 54.840 -0.122 0.000 0.821 144 L CB 1.970 43.986 42.059 -0.072 0.000 1.279 144 L HN 0.022 nan 8.230 nan 0.000 0.412 145 Q N 2.389 121.872 119.800 -0.528 0.000 2.274 145 Q HA 0.063 4.404 4.340 0.002 0.000 0.280 145 Q C -1.503 174.170 176.000 -0.545 0.000 1.047 145 Q CA 0.763 56.059 55.803 -0.845 0.000 0.907 145 Q CB 0.374 27.885 28.738 -2.046 0.000 1.171 145 Q HN 0.382 nan 8.270 nan 0.000 0.381 146 Y N 4.178 124.086 120.300 -0.653 0.000 2.524 146 Y HA 0.632 5.183 4.550 0.002 0.000 0.344 146 Y C -1.743 173.741 175.900 -0.695 0.000 1.012 146 Y CA -0.976 56.807 58.100 -0.528 0.000 1.068 146 Y CB 1.286 39.409 38.460 -0.562 0.000 1.249 146 Y HN 0.685 nan 8.280 nan 0.000 0.468 147 Y N 1.631 121.015 120.300 -1.526 0.000 2.558 147 Y HA 0.262 4.813 4.550 0.002 0.000 0.333 147 Y C -1.106 174.109 175.900 -1.142 0.000 1.125 147 Y CA -1.371 56.122 58.100 -1.011 0.000 1.039 147 Y CB 1.498 39.654 38.460 -0.507 0.000 1.331 147 Y HN 0.532 nan 8.280 nan 0.000 0.456 148 D N 2.399 122.587 120.400 -0.354 0.000 2.304 148 D HA 0.524 5.165 4.640 0.002 0.000 0.250 148 D C -0.441 175.827 176.300 -0.053 0.000 1.107 148 D CA 0.265 54.150 54.000 -0.193 0.000 0.885 148 D CB 0.751 41.512 40.800 -0.065 0.000 1.192 148 D HN 0.217 nan 8.370 nan 0.000 0.436 149 I N 0.041 120.522 120.570 -0.148 0.000 3.206 149 I HA 0.516 4.687 4.170 0.002 0.000 0.313 149 I C -0.130 175.954 176.117 -0.055 0.000 1.103 149 I CA -0.895 60.378 61.300 -0.045 0.000 0.985 149 I CB 1.519 39.375 38.000 -0.240 0.000 1.240 149 I HN 0.290 nan 8.210 nan 0.000 0.464 150 S N 0.604 116.337 115.700 0.055 0.000 2.769 150 S HA 0.402 4.873 4.470 0.002 0.000 0.150 150 S C 0.545 175.230 174.600 0.141 0.000 1.034 150 S CA 0.111 58.333 58.200 0.036 0.000 1.096 150 S CB 0.060 63.237 63.200 -0.038 0.000 1.567 150 S HN 0.789 nan 8.310 nan 0.000 0.435 151 A N 2.648 125.629 122.820 0.267 0.000 2.255 151 A HA -0.119 4.202 4.320 0.002 0.000 0.218 151 A C 1.861 179.677 177.584 0.386 0.000 1.175 151 A CA 1.864 54.188 52.037 0.477 0.000 0.682 151 A CB -0.354 18.972 19.000 0.543 0.000 0.784 151 A HN 0.698 nan 8.150 nan 0.000 0.482 152 K N -0.491 119.946 120.400 0.061 0.000 2.334 152 K HA 0.016 4.337 4.320 0.002 0.000 0.195 152 K C 1.355 177.751 176.600 -0.339 0.000 1.045 152 K CA 1.034 56.983 56.287 -0.563 0.000 1.004 152 K CB 0.148 32.212 32.500 -0.727 0.000 0.837 152 K HN 0.538 nan 8.250 nan 0.000 0.510 153 S N -0.438 115.169 115.700 -0.155 0.000 2.730 153 S HA 0.162 4.633 4.470 0.002 0.000 0.244 153 S C 0.114 174.597 174.600 -0.196 0.000 1.022 153 S CA -0.419 57.698 58.200 -0.138 0.000 1.014 153 S CB 0.051 63.206 63.200 -0.074 0.000 0.963 153 S HN 0.312 nan 8.310 nan 0.000 0.540 154 N N 0.113 118.648 118.700 -0.275 0.000 2.895 154 N HA -0.256 4.485 4.740 0.002 0.000 0.237 154 N C -0.158 174.891 175.510 -0.768 0.000 0.934 154 N CA 1.293 53.766 53.050 -0.961 0.000 0.984 154 N CB -1.823 35.931 38.487 -1.221 0.000 1.089 154 N HN 0.711 nan 8.380 nan 0.000 0.604 155 Y N 2.970 123.047 120.300 -0.372 0.000 2.887 155 Y HA -0.170 4.381 4.550 0.002 0.000 0.350 155 Y C 1.276 177.100 175.900 -0.128 0.000 1.294 155 Y CA 1.390 59.360 58.100 -0.216 0.000 1.622 155 Y CB -0.823 37.557 38.460 -0.133 0.000 1.201 155 Y HN 0.198 nan 8.280 nan 0.000 0.546 156 N N 3.150 121.664 118.700 -0.310 0.000 2.809 156 N HA -0.324 4.417 4.740 0.002 0.000 0.244 156 N C 0.663 176.272 175.510 0.165 0.000 1.018 156 N CA 0.685 53.656 53.050 -0.133 0.000 0.917 156 N CB -1.046 37.390 38.487 -0.085 0.000 1.130 156 N HN 0.672 nan 8.380 nan 0.000 0.591 157 F N 1.323 121.358 119.950 0.142 0.000 2.605 157 F HA -0.018 4.510 4.527 0.002 0.000 0.296 157 F C 1.441 177.562 175.800 0.534 0.000 1.146 157 F CA 1.158 59.420 58.000 0.438 0.000 1.478 157 F CB -0.668 38.757 39.000 0.709 0.000 1.107 157 F HN 0.086 nan 8.300 nan 0.000 0.600 158 E N 0.707 121.267 120.200 0.600 0.000 2.330 158 E HA 0.045 4.396 4.350 0.002 0.000 0.200 158 E C 1.789 178.391 176.600 0.004 0.000 0.922 158 E CA 0.238 56.822 56.400 0.307 0.000 0.935 158 E CB -0.403 29.402 29.700 0.175 0.000 0.917 158 E HN 0.225 nan 8.360 nan 0.000 0.491 159 K N 0.992 121.261 120.400 -0.219 0.000 2.127 159 K HA -0.137 4.184 4.320 0.002 0.000 0.208 159 K C -0.809 175.436 176.600 -0.591 0.000 1.047 159 K CA 1.784 57.726 56.287 -0.575 0.000 0.927 159 K CB -1.283 30.575 32.500 -1.070 0.000 0.716 159 K HN 0.189 nan 8.250 nan 0.000 0.450 160 P HA -0.148 nan 4.420 nan 0.000 0.214 160 P C 1.183 178.380 177.300 -0.172 0.000 1.163 160 P CA 1.347 64.237 63.100 -0.350 0.000 0.883 160 P CB -0.082 31.340 31.700 -0.463 0.000 0.788 161 F N -1.049 118.892 119.950 -0.016 0.000 2.102 161 F HA -0.123 4.405 4.527 0.002 0.000 0.298 161 F C 2.288 178.236 175.800 0.246 0.000 1.105 161 F CA 0.893 58.921 58.000 0.046 0.000 1.239 161 F CB -1.701 37.330 39.000 0.052 0.000 0.991 161 F HN -0.160 nan 8.300 nan 0.000 0.474 162 L N -0.306 121.007 121.223 0.150 0.000 1.990 162 L HA -0.247 4.094 4.340 0.002 0.000 0.213 162 L C 2.154 179.037 176.870 0.021 0.000 1.072 162 L CA 1.799 56.469 54.840 -0.283 0.000 0.755 162 L CB -1.473 40.027 42.059 -0.931 0.000 0.889 162 L HN 0.358 nan 8.230 nan 0.000 0.432 163 W N 0.073 121.326 121.300 -0.078 0.000 2.302 163 W HA -0.287 4.374 4.660 0.002 0.000 0.320 163 W C 2.400 178.961 176.519 0.069 0.000 1.241 163 W CA 2.697 60.061 57.345 0.031 0.000 1.264 163 W CB -0.511 29.033 29.460 0.139 0.000 1.154 163 W HN 0.207 nan 8.180 nan 0.000 0.483 164 L N 0.220 121.528 121.223 0.141 0.000 1.994 164 L HA -0.223 4.118 4.340 0.002 0.000 0.208 164 L C 2.827 179.673 176.870 -0.039 0.000 1.071 164 L CA 1.668 56.505 54.840 -0.004 0.000 0.745 164 L CB -1.675 40.503 42.059 0.198 0.000 0.892 164 L HN 0.103 nan 8.230 nan 0.000 0.431 165 A N 0.517 123.484 122.820 0.245 0.000 1.882 165 A HA -0.336 3.985 4.320 0.002 0.000 0.220 165 A C 2.332 179.901 177.584 -0.025 0.000 1.253 165 A CA 2.596 54.746 52.037 0.188 0.000 0.664 165 A CB -0.887 18.377 19.000 0.441 0.000 0.838 165 A HN 0.399 nan 8.150 nan 0.000 0.460 166 R N -0.829 119.641 120.500 -0.049 0.000 2.133 166 R HA -0.207 4.134 4.340 0.002 0.000 0.245 166 R C 2.213 178.385 176.300 -0.214 0.000 1.137 166 R CA 1.691 57.716 56.100 -0.124 0.000 0.947 166 R CB -0.538 29.655 30.300 -0.178 0.000 0.865 166 R HN 0.416 nan 8.270 nan 0.000 0.437 167 K N 0.666 120.836 120.400 -0.384 0.000 2.032 167 K HA -0.111 4.211 4.320 0.002 0.000 0.209 167 K C 2.203 178.651 176.600 -0.253 0.000 1.048 167 K CA 1.043 57.098 56.287 -0.386 0.000 0.927 167 K CB -0.456 31.684 32.500 -0.600 0.000 0.712 167 K HN 0.158 nan 8.250 nan 0.000 0.441 168 L N 1.047 122.092 121.223 -0.297 0.000 1.970 168 L HA -0.186 4.155 4.340 0.002 0.000 0.212 168 L C 2.507 179.301 176.870 -0.127 0.000 1.071 168 L CA 1.506 56.141 54.840 -0.342 0.000 0.751 168 L CB -1.098 40.379 42.059 -0.971 0.000 0.889 168 L HN 0.094 nan 8.230 nan 0.000 0.432 169 I N -0.545 119.991 120.570 -0.057 0.000 2.090 169 I HA -0.165 4.006 4.170 0.002 0.000 0.236 169 I C 1.850 177.973 176.117 0.010 0.000 1.064 169 I CA 1.992 63.322 61.300 0.050 0.000 1.324 169 I CB -1.229 36.814 38.000 0.072 0.000 1.044 169 I HN 0.511 nan 8.210 nan 0.000 0.399 170 G N 0.050 108.836 108.800 -0.023 0.000 2.559 170 G HA2 -0.163 3.798 3.960 0.002 0.000 0.202 170 G HA3 -0.163 3.798 3.960 0.002 0.000 0.202 170 G C -0.054 174.833 174.900 -0.020 0.000 0.992 170 G CA 0.072 45.157 45.100 -0.026 0.000 0.764 170 G HN 0.370 nan 8.290 nan 0.000 0.525 171 D N 1.249 121.643 120.400 -0.011 0.000 2.479 171 D HA 0.560 5.201 4.640 0.002 0.000 0.218 171 D C -0.781 175.511 176.300 -0.012 0.000 1.131 171 D CA -2.168 51.832 54.000 -0.001 0.000 0.916 171 D CB 1.370 42.183 40.800 0.021 0.000 1.022 171 D HN 0.046 nan 8.370 nan 0.000 0.515 172 P HA -0.111 nan 4.420 nan 0.000 0.221 172 P C -0.081 177.215 177.300 -0.007 0.000 1.141 172 P CA 1.009 64.092 63.100 -0.028 0.000 0.794 172 P CB 0.224 31.915 31.700 -0.014 0.000 0.764 173 N N -2.082 116.622 118.700 0.005 0.000 2.205 173 N HA 0.104 4.845 4.740 0.002 0.000 0.201 173 N C 0.428 175.955 175.510 0.029 0.000 1.128 173 N CA -0.255 52.804 53.050 0.016 0.000 0.867 173 N CB -0.161 38.337 38.487 0.018 0.000 0.996 173 N HN 0.116 nan 8.380 nan 0.000 0.503 174 L N 1.864 123.110 121.223 0.038 0.000 2.554 174 L HA -0.034 4.307 4.340 0.002 0.000 0.293 174 L C 0.155 177.082 176.870 0.094 0.000 1.252 174 L CA 0.550 55.437 54.840 0.079 0.000 0.862 174 L CB 0.386 42.505 42.059 0.099 0.000 1.113 174 L HN 0.369 nan 8.230 nan 0.000 0.510 175 E N 3.109 123.401 120.200 0.153 0.000 2.366 175 E HA 0.355 4.706 4.350 0.002 0.000 0.278 175 E C -1.543 175.275 176.600 0.363 0.000 0.923 175 E CA -0.965 55.534 56.400 0.165 0.000 0.761 175 E CB 1.034 30.783 29.700 0.081 0.000 1.231 175 E HN 0.224 nan 8.360 nan 0.000 0.443 176 F N 1.353 121.323 119.950 0.032 0.000 2.429 176 F HA 0.358 4.886 4.527 0.002 0.000 0.348 176 F C 0.467 176.300 175.800 0.056 0.000 1.109 176 F CA -1.109 56.919 58.000 0.048 0.000 1.232 176 F CB 1.508 40.511 39.000 0.005 0.000 1.157 176 F HN 0.401 nan 8.300 nan 0.000 0.564 177 V N 0.575 120.635 119.914 0.243 0.000 2.555 177 V HA 0.770 4.891 4.120 0.002 0.000 0.283 177 V C 0.106 176.264 176.094 0.106 0.000 1.020 177 V CA -0.905 61.484 62.300 0.149 0.000 0.883 177 V CB 0.112 32.002 31.823 0.111 0.000 1.030 177 V HN 1.304 nan 8.190 nan 0.000 0.448 178 A N 4.587 127.463 122.820 0.093 0.000 5.778 178 A HA -0.102 4.219 4.320 0.002 0.000 0.313 178 A C 0.235 177.827 177.584 0.013 0.000 1.849 178 A CA 2.096 54.162 52.037 0.048 0.000 0.746 178 A CB -0.842 18.165 19.000 0.012 0.000 1.308 178 A HN 2.562 nan 8.150 nan 0.000 0.397 179 M N -1.419 118.120 119.600 -0.101 0.000 2.319 179 M HA 0.481 4.962 4.480 0.002 0.000 0.265 179 M C -3.027 173.092 176.300 -0.302 0.000 1.038 179 M CA -1.189 53.897 55.300 -0.355 0.000 0.946 179 M CB 1.602 34.016 32.600 -0.311 0.000 1.984 179 M HN 0.475 nan 8.290 nan 0.000 0.482 180 P HA 0.072 nan 4.420 nan 0.000 0.256 180 P C -0.526 176.678 177.300 -0.161 0.000 1.173 180 P CA 0.388 63.369 63.100 -0.198 0.000 0.768 180 P CB 0.448 32.037 31.700 -0.185 0.000 0.758 181 A N 4.893 127.652 122.820 -0.102 0.000 3.135 181 A HA 0.175 4.496 4.320 0.002 0.000 0.253 181 A C 0.332 177.883 177.584 -0.056 0.000 1.638 181 A CA -0.374 51.619 52.037 -0.073 0.000 1.295 181 A CB -1.084 17.885 19.000 -0.052 0.000 1.106 181 A HN 0.410 nan 8.150 nan 0.000 0.648 182 L N 0.296 121.483 121.223 -0.061 0.000 2.586 182 L HA -0.002 4.339 4.340 0.002 0.000 0.307 182 L C 1.227 178.077 176.870 -0.034 0.000 1.274 182 L CA 0.956 55.769 54.840 -0.045 0.000 0.857 182 L CB -0.224 41.809 42.059 -0.043 0.000 1.099 182 L HN 0.579 nan 8.230 nan 0.000 0.525 183 A N 4.515 127.319 122.820 -0.028 0.000 2.488 183 A HA 0.506 4.827 4.320 0.002 0.000 0.249 183 A C -1.611 175.960 177.584 -0.021 0.000 1.083 183 A CA -0.908 51.116 52.037 -0.023 0.000 0.768 183 A CB -0.886 18.102 19.000 -0.020 0.000 1.017 183 A HN 0.689 nan 8.150 nan 0.000 0.496 184 P HA 0.528 nan 4.420 nan 0.000 0.289 184 P C -2.652 174.639 177.300 -0.015 0.000 1.299 184 P CA -1.065 62.025 63.100 -0.017 0.000 0.766 184 P CB -0.650 31.041 31.700 -0.016 0.000 1.226 185 P HA 0.387 nan 4.420 nan 0.000 0.279 185 P C -1.215 176.078 177.300 -0.011 0.000 1.252 185 P CA -0.278 62.815 63.100 -0.013 0.000 0.811 185 P CB 0.402 32.095 31.700 -0.013 0.000 1.035 186 E N 0.436 120.630 120.200 -0.010 0.000 2.141 186 E HA 0.317 4.668 4.350 0.002 0.000 0.259 186 E C -0.006 176.589 176.600 -0.008 0.000 0.883 186 E CA -0.811 55.583 56.400 -0.009 0.000 0.744 186 E CB 0.693 30.387 29.700 -0.009 0.000 1.150 186 E HN 0.210 nan 8.360 nan 0.000 0.420 187 V N 0.000 119.909 119.914 -0.008 0.000 2.409 187 V HA 0.000 4.121 4.120 0.002 0.000 0.244 187 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 187 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556