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 1vs8_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 2.149 122.345 120.200 -0.005 0.000 2.004 2 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 2 E C 0.549 177.146 176.600 -0.006 0.000 0.985 2 E CA 1.413 57.809 56.400 -0.006 0.000 0.832 2 E CB 0.182 29.880 29.700 -0.003 0.000 0.787 2 E HN 0.608 nan 8.360 nan 0.000 0.466 3 L N 0.438 121.659 121.223 -0.004 0.000 3.898 3 L HA -0.235 4.105 4.340 -0.000 0.000 0.407 3 L C 1.277 178.144 176.870 -0.005 0.000 1.207 3 L CA -0.326 54.511 54.840 -0.004 0.000 0.931 3 L CB -1.937 40.120 42.059 -0.004 0.000 2.014 3 L HN 0.173 nan 8.230 nan 0.000 0.858 4 V N 0.721 120.631 119.914 -0.006 0.000 2.221 4 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 4 V C 1.675 177.765 176.094 -0.007 0.000 1.043 4 V CA 2.229 64.525 62.300 -0.007 0.000 0.996 4 V CB 0.024 31.843 31.823 -0.006 0.000 0.636 4 V HN 0.412 nan 8.190 nan 0.000 0.454 5 L N -0.476 120.743 121.223 -0.007 0.000 2.416 5 L HA 0.375 4.715 4.340 -0.000 0.000 0.212 5 L C 0.948 177.812 176.870 -0.010 0.000 1.200 5 L CA 0.683 55.518 54.840 -0.009 0.000 0.841 5 L CB -0.614 41.440 42.059 -0.009 0.000 1.299 5 L HN 0.410 nan 8.230 nan 0.000 0.538 6 K N -2.022 118.370 120.400 -0.013 0.000 2.769 6 K HA 0.299 4.619 4.320 -0.000 0.000 0.313 6 K C -0.874 175.715 176.600 -0.019 0.000 0.981 6 K CA -0.038 56.240 56.287 -0.015 0.000 1.048 6 K CB 0.938 33.428 32.500 -0.016 0.000 3.495 6 K HN 0.821 nan 8.250 nan 0.000 1.181 7 D N -0.083 120.302 120.400 -0.025 0.000 4.301 7 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 7 D C -0.977 175.297 176.300 -0.042 0.000 1.450 7 D CA 0.284 54.264 54.000 -0.033 0.000 0.805 7 D CB 0.788 41.567 40.800 -0.036 0.000 1.354 7 D HN 0.510 nan 8.370 nan 0.000 0.861 8 A N 0.442 123.240 122.820 -0.036 0.000 3.972 8 A HA 0.447 4.767 4.320 -0.000 0.000 0.166 8 A C 0.227 177.792 177.584 -0.031 0.000 0.722 8 A CA -0.138 51.875 52.037 -0.039 0.000 1.045 8 A CB 0.351 19.329 19.000 -0.036 0.000 1.949 8 A HN -0.018 nan 8.150 nan 0.000 0.853 9 Q N -0.195 119.589 119.800 -0.027 0.000 2.281 9 Q HA 0.442 4.782 4.340 -0.000 0.000 0.215 9 Q C 0.353 176.342 176.000 -0.017 0.000 0.867 9 Q CA 1.061 56.851 55.803 -0.022 0.000 0.940 9 Q CB 0.548 29.274 28.738 -0.021 0.000 1.111 9 Q HN 0.429 nan 8.270 nan 0.000 0.513 10 S N 0.090 115.780 115.700 -0.017 0.000 2.112 10 S HA 0.659 5.129 4.470 -0.000 0.000 0.151 10 S C 0.262 174.854 174.600 -0.014 0.000 1.723 10 S CA -0.123 58.069 58.200 -0.014 0.000 1.263 10 S CB 0.098 63.291 63.200 -0.012 0.000 1.194 10 S HN 0.418 nan 8.310 nan 0.000 0.419 11 A N 3.043 125.854 122.820 -0.014 0.000 2.264 11 A HA 0.276 4.596 4.320 -0.000 0.000 0.207 11 A C 0.873 178.451 177.584 -0.011 0.000 1.196 11 A CA 0.269 52.298 52.037 -0.013 0.000 0.778 11 A CB -0.499 18.493 19.000 -0.013 0.000 0.779 11 A HN 0.742 nan 8.150 nan 0.000 0.483 12 L N -1.546 119.671 121.223 -0.010 0.000 2.425 12 L HA 0.253 4.593 4.340 -0.000 0.000 0.225 12 L C 0.825 177.691 176.870 -0.008 0.000 1.222 12 L CA -0.207 54.627 54.840 -0.009 0.000 0.832 12 L CB -0.660 41.394 42.059 -0.008 0.000 1.238 12 L HN 0.254 nan 8.230 nan 0.000 0.533 13 T N -0.973 113.577 114.554 -0.007 0.000 0.543 13 T HA -0.050 4.300 4.350 -0.000 0.000 0.774 13 T C -0.514 174.182 174.700 -0.007 0.000 0.992 13 T CA 0.074 62.170 62.100 -0.007 0.000 4.075 13 T CB -0.444 68.420 68.868 -0.006 0.000 2.302 13 T HN 0.476 nan 8.240 nan 0.000 0.398 14 V N 2.201 122.111 119.914 -0.007 0.000 3.103 14 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 14 V C 0.423 176.514 176.094 -0.006 0.000 1.322 14 V CA -0.672 61.624 62.300 -0.007 0.000 1.063 14 V CB 2.535 34.353 31.823 -0.008 0.000 1.090 14 V HN 0.922 nan 8.190 nan 0.000 0.462 15 S N -0.822 114.874 115.700 -0.007 0.000 2.911 15 S HA 0.113 4.583 4.470 -0.000 0.000 0.261 15 S C 0.195 174.790 174.600 -0.008 0.000 1.021 15 S CA -0.455 57.742 58.200 -0.006 0.000 1.222 15 S CB 0.048 63.247 63.200 -0.003 0.000 1.171 15 S HN 0.938 nan 8.310 nan 0.000 0.669 16 E N 1.831 122.025 120.200 -0.010 0.000 2.558 16 E HA 0.220 4.570 4.350 -0.000 0.000 0.255 16 E C 0.306 176.894 176.600 -0.020 0.000 0.968 16 E CA 0.657 57.049 56.400 -0.014 0.000 0.939 16 E CB 0.521 30.212 29.700 -0.015 0.000 0.921 16 E HN 0.159 nan 8.360 nan 0.000 0.477 17 T N 1.477 116.018 114.554 -0.023 0.000 2.517 17 T HA 0.123 4.473 4.350 -0.000 0.000 0.214 17 T C -0.160 174.520 174.700 -0.032 0.000 1.431 17 T CA 1.702 63.781 62.100 -0.034 0.000 1.073 17 T CB -0.475 68.380 68.868 -0.023 0.000 2.163 17 T HN 1.334 nan 8.240 nan 0.000 0.412 18 T N 0.506 115.055 114.554 -0.009 0.000 0.542 18 T HA -0.221 4.129 4.350 -0.000 0.000 0.774 18 T C 0.129 174.850 174.700 0.034 0.000 0.992 18 T CA 1.402 63.523 62.100 0.034 0.000 4.076 18 T CB -1.658 67.233 68.868 0.038 0.000 2.303 18 T HN 0.923 nan 8.240 nan 0.000 0.398 19 F N 1.857 121.798 119.950 -0.016 0.000 2.735 19 F HA 0.506 5.033 4.527 -0.000 0.000 0.308 19 F C 1.620 177.409 175.800 -0.019 0.000 1.112 19 F CA -0.173 57.819 58.000 -0.014 0.000 1.235 19 F CB 0.154 39.146 39.000 -0.012 0.000 1.027 19 F HN 1.000 nan 8.300 nan 0.000 0.528 20 G N 2.445 111.334 108.800 0.147 0.000 2.404 20 G HA2 0.045 4.005 3.960 -0.000 0.000 0.289 20 G HA3 0.045 4.005 3.960 -0.000 0.000 0.289 20 G C 0.349 175.294 174.900 0.075 0.000 1.074 20 G CA -0.353 44.799 45.100 0.086 0.000 1.210 20 G HN 0.339 nan 8.290 nan 0.000 0.434 21 R N 2.550 123.117 120.500 0.111 0.000 2.756 21 R HA -0.039 4.301 4.340 -0.000 0.000 0.264 21 R C 1.829 178.171 176.300 0.070 0.000 1.026 21 R CA 0.313 56.473 56.100 0.099 0.000 1.121 21 R CB 0.504 30.877 30.300 0.122 0.000 0.999 21 R HN 0.734 nan 8.270 nan 0.000 0.449 22 D N 3.022 123.471 120.400 0.082 0.000 2.191 22 D HA -0.277 4.363 4.640 -0.000 0.000 0.190 22 D C 0.602 176.996 176.300 0.157 0.000 1.007 22 D CA 1.561 55.618 54.000 0.096 0.000 0.865 22 D CB -0.342 40.515 40.800 0.094 0.000 0.929 22 D HN 0.300 nan 8.370 nan 0.000 0.447 23 F N 0.972 120.932 119.950 0.017 0.000 2.541 23 F HA 0.325 4.852 4.527 -0.000 0.000 0.331 23 F C 0.034 175.844 175.800 0.016 0.000 1.057 23 F CA -1.670 56.338 58.000 0.013 0.000 0.975 23 F CB 1.194 40.201 39.000 0.012 0.000 1.246 23 F HN -0.262 nan 8.300 nan 0.000 0.484 24 N N 3.132 121.001 118.700 -1.385 0.000 2.543 24 N HA -0.048 4.692 4.740 -0.000 0.000 0.289 24 N C 0.588 175.674 175.510 -0.707 0.000 1.223 24 N CA 0.032 52.512 53.050 -0.949 0.000 1.080 24 N CB 0.229 38.169 38.487 -0.911 0.000 1.450 24 N HN 0.683 nan 8.380 nan 0.000 0.501 25 E N 3.536 123.588 120.200 -0.247 0.000 2.065 25 E HA 0.137 4.487 4.350 -0.000 0.000 0.191 25 E C 0.321 176.900 176.600 -0.035 0.000 0.960 25 E CA 0.293 56.677 56.400 -0.027 0.000 0.824 25 E CB -0.282 29.459 29.700 0.069 0.000 0.793 25 E HN 0.525 nan 8.360 nan 0.000 0.459 26 A N 0.950 123.742 122.820 -0.047 0.000 2.615 26 A HA 0.002 4.322 4.320 -0.000 0.000 0.230 26 A C 0.195 177.756 177.584 -0.037 0.000 1.062 26 A CA 0.158 52.168 52.037 -0.044 0.000 0.758 26 A CB -0.220 18.745 19.000 -0.058 0.000 0.995 26 A HN 0.453 nan 8.150 nan 0.000 0.511 27 L N 3.912 125.125 121.223 -0.017 0.000 2.400 27 L HA 0.158 4.498 4.340 -0.000 0.000 0.262 27 L C 1.220 178.102 176.870 0.020 0.000 1.309 27 L CA 0.628 55.475 54.840 0.012 0.000 1.186 27 L CB -0.137 41.928 42.059 0.010 0.000 1.375 27 L HN 0.572 nan 8.230 nan 0.000 0.433 28 V N 3.379 123.292 119.914 -0.002 0.000 2.913 28 V HA -0.222 3.898 4.120 -0.000 0.000 0.260 28 V C 2.323 178.440 176.094 0.038 0.000 1.098 28 V CA 1.482 63.771 62.300 -0.019 0.000 1.121 28 V CB -0.722 31.057 31.823 -0.074 0.000 0.714 28 V HN 0.980 nan 8.190 nan 0.000 0.487 29 H N 0.271 119.324 119.070 -0.029 0.000 2.319 29 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 29 H C 2.223 177.552 175.328 0.003 0.000 1.097 29 H CA 2.548 58.589 56.048 -0.013 0.000 1.285 29 H CB -0.178 29.579 29.762 -0.008 0.000 1.368 29 H HN 0.553 nan 8.280 nan 0.000 0.495 30 Q N -0.194 119.728 119.800 0.203 0.000 1.900 30 Q HA -0.154 4.186 4.340 -0.000 0.000 0.219 30 Q C 2.561 178.643 176.000 0.137 0.000 1.012 30 Q CA 2.205 58.085 55.803 0.128 0.000 0.876 30 Q CB -0.554 28.221 28.738 0.062 0.000 0.952 30 Q HN 0.305 nan 8.270 nan 0.000 0.419 31 V N 0.745 120.727 119.914 0.113 0.000 2.277 31 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 31 V C 2.463 178.645 176.094 0.146 0.000 1.067 31 V CA 1.975 64.363 62.300 0.147 0.000 1.047 31 V CB -0.850 31.035 31.823 0.103 0.000 0.649 31 V HN 0.218 nan 8.190 nan 0.000 0.447 32 V N -0.911 119.054 119.914 0.084 0.000 2.332 32 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 32 V C 2.368 178.527 176.094 0.108 0.000 1.055 32 V CA 2.061 64.390 62.300 0.049 0.000 1.038 32 V CB -0.416 31.381 31.823 -0.044 0.000 0.651 32 V HN 0.424 nan 8.190 nan 0.000 0.450 33 V N -0.145 119.855 119.914 0.145 0.000 2.453 33 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 33 V C 2.624 178.799 176.094 0.135 0.000 1.048 33 V CA 1.810 64.203 62.300 0.155 0.000 1.049 33 V CB -0.535 31.430 31.823 0.237 0.000 0.672 33 V HN 0.553 nan 8.190 nan 0.000 0.457 34 A N -1.348 121.557 122.820 0.142 0.000 1.933 34 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 34 A C 2.088 179.750 177.584 0.129 0.000 1.175 34 A CA 1.993 54.100 52.037 0.117 0.000 0.628 34 A CB -0.727 18.343 19.000 0.117 0.000 0.814 34 A HN 0.626 nan 8.150 nan 0.000 0.444 35 Y N 0.358 120.687 120.300 0.049 0.000 2.089 35 Y HA -0.122 4.428 4.550 -0.000 0.000 0.282 35 Y C 2.726 178.640 175.900 0.022 0.000 1.139 35 Y CA 1.647 59.770 58.100 0.039 0.000 1.123 35 Y CB -0.534 37.958 38.460 0.052 0.000 0.980 35 Y HN 0.288 nan 8.280 nan 0.000 0.493 36 A N -0.240 122.674 122.820 0.156 0.000 2.119 36 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 36 A C 1.725 179.318 177.584 0.015 0.000 1.153 36 A CA 0.870 52.943 52.037 0.060 0.000 0.692 36 A CB -1.082 17.972 19.000 0.089 0.000 0.799 36 A HN 0.427 nan 8.150 nan 0.000 0.458 37 A N -0.507 122.330 122.820 0.029 0.000 3.117 37 A HA 0.521 4.841 4.320 -0.000 0.000 0.255 37 A C 1.112 178.697 177.584 0.001 0.000 1.583 37 A CA 0.523 52.573 52.037 0.022 0.000 1.234 37 A CB -1.015 18.008 19.000 0.038 0.000 1.076 37 A HN 0.823 nan 8.150 nan 0.000 0.653 38 G N -1.351 107.429 108.800 -0.032 0.000 2.593 38 G HA2 0.267 4.227 3.960 -0.000 0.000 0.189 38 G HA3 0.267 4.227 3.960 -0.000 0.000 0.189 38 G C 1.189 176.050 174.900 -0.064 0.000 1.560 38 G CA 0.641 45.711 45.100 -0.050 0.000 0.648 38 G HN 0.768 nan 8.290 nan 0.000 1.097 39 A N 1.011 123.779 122.820 -0.088 0.000 2.259 39 A HA 0.162 4.482 4.320 -0.000 0.000 0.212 39 A C 2.180 179.739 177.584 -0.041 0.000 1.178 39 A CA 1.417 53.407 52.037 -0.078 0.000 0.734 39 A CB -0.340 18.607 19.000 -0.087 0.000 0.774 39 A HN 0.406 nan 8.150 nan 0.000 0.481 40 R N -0.741 119.745 120.500 -0.022 0.000 2.064 40 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 40 R C 0.056 176.346 176.300 -0.016 0.000 1.144 40 R CA 0.888 56.986 56.100 -0.003 0.000 0.932 40 R CB -0.383 29.934 30.300 0.029 0.000 0.833 40 R HN 0.632 nan 8.270 nan 0.000 0.429 41 Q N -1.558 118.228 119.800 -0.023 0.000 3.217 41 Q HA -0.116 4.224 4.340 -0.000 0.000 0.025 41 Q C -0.333 175.615 176.000 -0.087 0.000 1.708 41 Q CA 0.430 56.201 55.803 -0.053 0.000 0.234 41 Q CB -0.798 27.910 28.738 -0.050 0.000 0.989 41 Q HN 0.603 nan 8.270 nan 0.000 0.321 42 G N 0.197 108.915 108.800 -0.136 0.000 2.378 42 G HA2 0.401 4.361 3.960 -0.000 0.000 0.255 42 G HA3 0.401 4.361 3.960 -0.000 0.000 0.255 42 G C 0.689 175.531 174.900 -0.097 0.000 1.270 42 G CA 0.716 45.713 45.100 -0.173 0.000 0.876 42 G HN 0.776 nan 8.290 nan 0.000 0.521 43 T N -1.302 113.205 114.554 -0.079 0.000 3.351 43 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 43 T C 0.772 175.456 174.700 -0.027 0.000 0.841 43 T CA -0.499 61.574 62.100 -0.044 0.000 0.827 43 T CB -0.229 68.620 68.868 -0.032 0.000 1.230 43 T HN 0.855 nan 8.240 nan 0.000 0.696 44 R N 2.368 122.855 120.500 -0.021 0.000 2.583 44 R HA 0.636 4.976 4.340 -0.000 0.000 0.274 44 R C 1.426 177.727 176.300 0.003 0.000 0.998 44 R CA 0.280 56.381 56.100 0.002 0.000 1.081 44 R CB 0.197 30.512 30.300 0.025 0.000 0.940 44 R HN 0.220 nan 8.270 nan 0.000 0.413 45 A N 2.965 125.791 122.820 0.009 0.000 1.873 45 A HA -0.272 4.048 4.320 -0.000 0.000 0.211 45 A C 0.650 178.244 177.584 0.016 0.000 1.218 45 A CA 1.769 53.812 52.037 0.010 0.000 0.659 45 A CB -0.645 18.362 19.000 0.013 0.000 0.853 45 A HN 0.983 nan 8.150 nan 0.000 0.466 46 Q N -3.488 116.327 119.800 0.025 0.000 3.203 46 Q HA -0.141 4.199 4.340 -0.000 0.000 0.033 46 Q C -0.591 175.425 176.000 0.027 0.000 1.693 46 Q CA 1.493 57.316 55.803 0.033 0.000 0.254 46 Q CB -0.629 28.133 28.738 0.040 0.000 0.583 46 Q HN 0.643 nan 8.270 nan 0.000 0.322 47 K N 1.767 122.185 120.400 0.029 0.000 2.589 47 K HA 0.306 4.626 4.320 -0.000 0.000 0.198 47 K C -0.793 175.818 176.600 0.020 0.000 1.114 47 K CA 0.519 56.818 56.287 0.020 0.000 1.070 47 K CB 0.802 33.312 32.500 0.017 0.000 0.860 47 K HN 0.634 nan 8.250 nan 0.000 0.536 48 T N 3.808 118.382 114.554 0.033 0.000 2.758 48 T HA 0.008 4.358 4.350 -0.000 0.000 0.249 48 T C -0.705 174.007 174.700 0.019 0.000 1.011 48 T CA 0.461 62.581 62.100 0.035 0.000 1.301 48 T CB -0.501 68.417 68.868 0.082 0.000 0.992 48 T HN 0.309 nan 8.240 nan 0.000 0.549 49 R N 0.769 121.266 120.500 -0.004 0.000 3.283 49 R HA 0.274 4.614 4.340 -0.000 0.000 0.306 49 R C -0.020 176.264 176.300 -0.027 0.000 0.914 49 R CA -0.667 55.426 56.100 -0.013 0.000 0.987 49 R CB -0.547 29.752 30.300 -0.002 0.000 1.407 49 R HN 0.302 nan 8.270 nan 0.000 0.382 50 A N 2.214 125.005 122.820 -0.047 0.000 2.276 50 A HA -0.136 4.184 4.320 -0.000 0.000 0.205 50 A C 1.524 179.076 177.584 -0.052 0.000 1.234 50 A CA 1.239 53.240 52.037 -0.061 0.000 0.797 50 A CB -0.241 18.704 19.000 -0.091 0.000 0.769 50 A HN 0.793 nan 8.150 nan 0.000 0.491 51 E N -0.616 119.563 120.200 -0.036 0.000 2.330 51 E HA -0.021 4.329 4.350 -0.000 0.000 0.200 51 E C 1.352 177.939 176.600 -0.021 0.000 0.922 51 E CA 1.177 57.558 56.400 -0.030 0.000 0.935 51 E CB -0.915 28.770 29.700 -0.025 0.000 0.917 51 E HN 0.650 nan 8.360 nan 0.000 0.491 52 V N 0.043 119.948 119.914 -0.015 0.000 3.646 52 V HA 0.177 4.297 4.120 -0.000 0.000 0.277 52 V C 1.292 177.382 176.094 -0.006 0.000 1.274 52 V CA 0.875 63.169 62.300 -0.009 0.000 1.164 52 V CB -0.576 31.245 31.823 -0.004 0.000 0.926 52 V HN 0.040 nan 8.190 nan 0.000 0.442 53 T N 1.236 115.784 114.554 -0.009 0.000 3.113 53 T HA 0.325 4.675 4.350 -0.000 0.000 0.256 53 T C 1.201 175.900 174.700 -0.002 0.000 1.131 53 T CA 0.740 62.839 62.100 -0.002 0.000 1.074 53 T CB -0.481 68.387 68.868 -0.000 0.000 0.944 53 T HN 1.395 nan 8.240 nan 0.000 0.516 54 G N 1.072 109.868 108.800 -0.008 0.000 2.920 54 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.210 54 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.210 54 G C 0.050 174.945 174.900 -0.007 0.000 0.806 54 G CA 0.057 45.152 45.100 -0.008 0.000 0.853 54 G HN 0.401 nan 8.290 nan 0.000 0.333 55 S N 0.703 116.394 115.700 -0.015 0.000 4.019 55 S HA 0.904 5.374 4.470 -0.000 0.000 0.199 55 S C 1.436 176.024 174.600 -0.021 0.000 1.177 55 S CA 0.671 58.862 58.200 -0.015 0.000 1.478 55 S CB 0.842 64.028 63.200 -0.023 0.000 1.580 55 S HN 1.943 nan 8.310 nan 0.000 0.766 56 G N 0.214 108.996 108.800 -0.031 0.000 4.103 56 G HA2 0.502 4.462 3.960 -0.000 0.000 0.123 56 G HA3 0.502 4.462 3.960 -0.000 0.000 0.123 56 G C -0.660 174.215 174.900 -0.041 0.000 1.189 56 G CA 0.135 45.216 45.100 -0.032 0.000 1.111 56 G HN 0.454 nan 8.290 nan 0.000 0.399 57 K N -1.435 118.937 120.400 -0.047 0.000 2.652 57 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 57 K C -1.091 175.473 176.600 -0.060 0.000 0.934 57 K CA -0.951 55.304 56.287 -0.055 0.000 0.719 57 K CB 0.600 33.075 32.500 -0.041 0.000 1.387 57 K HN 0.087 nan 8.250 nan 0.000 0.338 58 K N 1.673 122.043 120.400 -0.049 0.000 2.526 58 K HA -0.132 4.188 4.320 -0.000 0.000 0.267 58 K C -2.113 174.458 176.600 -0.049 0.000 1.009 58 K CA 0.457 56.725 56.287 -0.032 0.000 1.120 58 K CB -0.026 32.467 32.500 -0.011 0.000 0.797 58 K HN 0.287 nan 8.250 nan 0.000 0.476 59 P HA 0.112 nan 4.420 nan 0.000 0.210 59 P C -0.084 176.991 177.300 -0.375 0.000 1.130 59 P CA 0.553 63.547 63.100 -0.177 0.000 0.905 59 P CB 0.189 31.937 31.700 0.081 0.000 0.774 60 W N -0.389 120.959 121.300 0.080 0.000 2.987 60 W HA 0.572 5.232 4.660 -0.000 0.000 0.585 60 W C 0.070 176.611 176.519 0.037 0.000 1.338 60 W CA -0.461 56.920 57.345 0.060 0.000 0.939 60 W CB -0.159 29.344 29.460 0.073 0.000 3.083 60 W HN -0.543 nan 8.180 nan 0.000 0.720 61 R N 0.791 121.495 120.500 0.341 0.000 2.637 61 R HA 0.230 4.570 4.340 -0.000 0.000 0.291 61 R C 0.937 177.318 176.300 0.136 0.000 0.963 61 R CA -0.693 55.513 56.100 0.177 0.000 0.901 61 R CB 1.772 32.154 30.300 0.138 0.000 1.160 61 R HN 0.296 nan 8.270 nan 0.000 0.457 62 Q N 1.824 121.678 119.800 0.089 0.000 2.133 62 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 62 Q C -0.178 175.848 176.000 0.045 0.000 0.991 62 Q CA 1.959 57.798 55.803 0.060 0.000 0.867 62 Q CB 0.295 29.057 28.738 0.040 0.000 0.911 62 Q HN 0.481 nan 8.270 nan 0.000 0.417 63 K N -4.338 116.089 120.400 0.045 0.000 1.728 63 K HA 0.565 4.885 4.320 -0.000 0.000 0.279 63 K C 0.914 177.538 176.600 0.040 0.000 0.920 63 K CA -0.507 55.798 56.287 0.030 0.000 0.809 63 K CB -0.074 32.439 32.500 0.021 0.000 2.860 63 K HN 0.065 nan 8.250 nan 0.000 1.027 64 G N 0.303 109.121 108.800 0.030 0.000 4.754 64 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.222 64 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.222 64 G C 0.461 175.380 174.900 0.031 0.000 1.377 64 G CA 1.089 46.211 45.100 0.036 0.000 0.942 64 G HN 0.810 nan 8.290 nan 0.000 0.671 65 T N -1.517 113.059 114.554 0.038 0.000 2.762 65 T HA 0.754 5.104 4.350 -0.000 0.000 0.272 65 T C 1.348 176.027 174.700 -0.035 0.000 0.982 65 T CA 0.470 62.581 62.100 0.018 0.000 1.013 65 T CB 1.386 70.290 68.868 0.060 0.000 1.309 65 T HN 1.636 nan 8.240 nan 0.000 0.572 66 G N -0.309 108.446 108.800 -0.075 0.000 2.467 66 G HA2 0.464 4.424 3.960 -0.000 0.000 0.243 66 G HA3 0.464 4.424 3.960 -0.000 0.000 0.243 66 G C -0.682 174.064 174.900 -0.257 0.000 1.521 66 G CA -0.443 44.575 45.100 -0.137 0.000 1.055 66 G HN 1.002 nan 8.290 nan 0.000 0.553 67 R N -2.696 117.597 120.500 -0.344 0.000 1.070 67 R HA 0.036 4.376 4.340 -0.000 0.000 0.423 67 R C 0.161 176.271 176.300 -0.317 0.000 1.363 67 R CA 0.598 56.391 56.100 -0.512 0.000 1.323 67 R CB -1.493 28.109 30.300 -1.163 0.000 3.683 67 R HN 1.289 nan 8.270 nan 0.000 0.499 68 A N 3.621 126.304 122.820 -0.229 0.000 2.351 68 A HA 0.486 4.806 4.320 -0.000 0.000 0.257 68 A C 0.058 177.613 177.584 -0.048 0.000 1.087 68 A CA -0.238 51.741 52.037 -0.095 0.000 0.798 68 A CB 0.373 19.353 19.000 -0.032 0.000 1.033 68 A HN 0.525 nan 8.150 nan 0.000 0.488 69 R N 0.575 121.075 120.500 -0.000 0.000 2.619 69 R HA 0.197 4.537 4.340 -0.000 0.000 0.268 69 R C 0.240 176.603 176.300 0.104 0.000 0.990 69 R CA 1.103 57.230 56.100 0.045 0.000 1.092 69 R CB 0.024 30.342 30.300 0.031 0.000 0.935 69 R HN 0.874 nan 8.270 nan 0.000 0.415 70 S N -0.069 115.722 115.700 0.151 0.000 2.569 70 S HA 0.764 5.234 4.470 -0.000 0.000 0.280 70 S C -0.487 174.127 174.600 0.023 0.000 1.111 70 S CA -0.708 57.591 58.200 0.164 0.000 0.887 70 S CB 2.529 66.015 63.200 0.477 0.000 1.095 70 S HN 0.752 nan 8.310 nan 0.000 0.476 71 G N 0.327 109.039 108.800 -0.147 0.000 2.618 71 G HA2 0.592 4.552 3.960 -0.000 0.000 0.280 71 G HA3 0.592 4.552 3.960 -0.000 0.000 0.280 71 G C -0.366 174.353 174.900 -0.302 0.000 1.458 71 G CA 0.072 45.072 45.100 -0.167 0.000 1.224 71 G HN 2.094 nan 8.290 nan 0.000 0.576 72 S N 1.436 116.982 115.700 -0.257 0.000 3.282 72 S HA -0.194 4.276 4.470 -0.000 0.000 0.856 72 S C 0.898 175.210 174.600 -0.480 0.000 1.110 72 S CA 0.119 58.155 58.200 -0.274 0.000 1.106 72 S CB -0.410 62.660 63.200 -0.216 0.000 0.770 72 S HN 1.052 nan 8.310 nan 0.000 0.262 73 I N 3.740 124.140 120.570 -0.284 0.000 3.564 73 I HA 0.041 4.211 4.170 -0.000 0.000 0.294 73 I C 1.823 177.875 176.117 -0.108 0.000 1.289 73 I CA 1.008 62.204 61.300 -0.172 0.000 1.325 73 I CB -1.204 36.856 38.000 0.099 0.000 1.039 73 I HN 0.579 nan 8.210 nan 0.000 0.474 74 K N 0.401 120.690 120.400 -0.184 0.000 2.410 74 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 74 K C 0.891 177.390 176.600 -0.168 0.000 1.023 74 K CA -0.103 56.118 56.287 -0.110 0.000 1.149 74 K CB 0.239 32.687 32.500 -0.086 0.000 0.859 74 K HN -0.028 nan 8.250 nan 0.000 0.514 75 S N 2.155 117.636 115.700 -0.365 0.000 2.546 75 S HA 0.034 4.504 4.470 -0.000 0.000 0.290 75 S C -1.696 172.829 174.600 -0.124 0.000 1.262 75 S CA -1.331 56.645 58.200 -0.374 0.000 1.083 75 S CB 0.558 63.265 63.200 -0.822 0.000 0.859 75 S HN 0.023 nan 8.310 nan 0.000 0.495 76 P HA -0.105 nan 4.420 nan 0.000 0.218 76 P C 0.974 178.304 177.300 0.049 0.000 1.146 76 P CA 0.871 63.951 63.100 -0.033 0.000 0.813 76 P CB 0.065 31.703 31.700 -0.103 0.000 0.778 77 I N -2.845 117.784 120.570 0.099 0.000 3.749 77 I HA 0.057 4.227 4.170 -0.000 0.000 0.314 77 I C -0.513 175.876 176.117 0.453 0.000 1.267 77 I CA 0.009 61.437 61.300 0.214 0.000 1.169 77 I CB -0.028 38.094 38.000 0.204 0.000 1.009 77 I HN -0.150 nan 8.210 nan 0.000 0.444 78 W N 1.066 122.365 121.300 -0.001 0.000 2.819 78 W HA 0.473 5.133 4.660 -0.000 0.000 0.337 78 W C -0.052 176.472 176.519 0.007 0.000 1.077 78 W CA -0.941 56.411 57.345 0.011 0.000 1.226 78 W CB 0.687 30.160 29.460 0.022 0.000 1.419 78 W HN -0.226 nan 8.180 nan 0.000 0.502 79 R N 1.389 121.999 120.500 0.183 0.000 2.738 79 R HA 0.171 4.511 4.340 -0.000 0.000 0.268 79 R C 1.054 177.437 176.300 0.137 0.000 1.062 79 R CA 0.957 57.124 56.100 0.112 0.000 1.158 79 R CB 0.290 30.620 30.300 0.049 0.000 1.046 79 R HN 0.818 nan 8.270 nan 0.000 0.493 80 S N -2.477 113.279 115.700 0.093 0.000 3.380 80 S HA -0.168 4.302 4.470 -0.000 0.000 0.300 80 S C 0.371 175.027 174.600 0.094 0.000 1.255 80 S CA 1.020 59.270 58.200 0.083 0.000 0.963 80 S CB -1.885 61.365 63.200 0.084 0.000 1.106 80 S HN 0.989 nan 8.310 nan 0.000 0.629 81 G N -0.104 108.759 108.800 0.104 0.000 2.788 81 G HA2 0.751 4.711 3.960 -0.000 0.000 0.293 81 G HA3 0.751 4.711 3.960 -0.000 0.000 0.293 81 G C 0.377 175.296 174.900 0.032 0.000 1.305 81 G CA -0.264 44.879 45.100 0.072 0.000 1.005 81 G HN 1.257 nan 8.290 nan 0.000 0.496 82 G N -1.556 107.241 108.800 -0.006 0.000 2.464 82 G HA2 0.356 4.316 3.960 -0.000 0.000 0.231 82 G HA3 0.356 4.316 3.960 -0.000 0.000 0.231 82 G C 1.233 176.125 174.900 -0.012 0.000 1.267 82 G CA 0.488 45.577 45.100 -0.018 0.000 0.863 82 G HN 1.369 nan 8.290 nan 0.000 0.559 83 V N -0.689 119.221 119.914 -0.007 0.000 2.825 83 V HA 0.254 4.374 4.120 -0.000 0.000 0.246 83 V C 1.191 177.268 176.094 -0.029 0.000 1.068 83 V CA 0.943 63.244 62.300 0.001 0.000 1.088 83 V CB -1.229 30.609 31.823 0.024 0.000 0.733 83 V HN 1.333 nan 8.190 nan 0.000 0.468 84 T N 0.561 115.083 114.554 -0.053 0.000 0.542 84 T HA -0.176 4.174 4.350 -0.000 0.000 0.774 84 T C -0.490 174.209 174.700 -0.002 0.000 0.992 84 T CA 0.405 62.419 62.100 -0.142 0.000 4.076 84 T CB -1.230 67.422 68.868 -0.359 0.000 2.303 84 T HN 1.198 nan 8.240 nan 0.000 0.398 85 F N 0.343 120.299 119.950 0.010 0.000 2.092 85 F HA 0.013 4.540 4.527 -0.000 0.000 0.464 85 F C 0.867 176.676 175.800 0.015 0.000 1.227 85 F CA 0.782 58.789 58.000 0.011 0.000 1.492 85 F CB -1.204 37.802 39.000 0.010 0.000 2.390 85 F HN 1.701 nan 8.300 nan 0.000 0.725 86 A N 1.259 124.200 122.820 0.202 0.000 3.666 86 A HA 0.683 5.003 4.320 -0.000 0.000 0.118 86 A C -1.273 176.364 177.584 0.088 0.000 1.291 86 A CA -0.113 51.990 52.037 0.111 0.000 1.202 86 A CB -0.959 18.104 19.000 0.105 0.000 0.953 86 A HN 2.597 nan 8.150 nan 0.000 0.454 87 A N -0.838 122.038 122.820 0.093 0.000 2.590 87 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 87 A C -0.307 177.324 177.584 0.079 0.000 1.046 87 A CA 0.136 52.231 52.037 0.097 0.000 0.684 87 A CB 0.441 19.526 19.000 0.141 0.000 1.279 87 A HN 1.164 nan 8.150 nan 0.000 0.415 88 R N 1.197 121.729 120.500 0.053 0.000 2.828 88 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 88 R C -1.576 174.708 176.300 -0.027 0.000 1.244 88 R CA -0.946 55.163 56.100 0.015 0.000 1.143 88 R CB -0.280 30.023 30.300 0.005 0.000 1.128 88 R HN 0.458 nan 8.270 nan 0.000 0.587 89 P HA -0.202 nan 4.420 nan 0.000 0.208 89 P C -0.550 176.556 177.300 -0.323 0.000 1.180 89 P CA 1.123 64.137 63.100 -0.145 0.000 0.935 89 P CB 0.140 31.778 31.700 -0.104 0.000 0.785 90 Q N -1.928 117.728 119.800 -0.239 0.000 3.246 90 Q HA -0.193 4.147 4.340 -0.000 0.000 0.025 90 Q C 0.738 176.501 176.000 -0.394 0.000 1.717 90 Q CA 0.806 56.450 55.803 -0.264 0.000 0.236 90 Q CB -1.116 27.533 28.738 -0.149 0.000 0.610 90 Q HN 0.306 nan 8.270 nan 0.000 0.322 91 D N 1.182 121.494 120.400 -0.146 0.000 2.349 91 D HA -0.212 4.428 4.640 -0.000 0.000 0.215 91 D C 0.213 176.516 176.300 0.005 0.000 1.075 91 D CA 2.503 56.466 54.000 -0.062 0.000 0.934 91 D CB 0.007 40.814 40.800 0.013 0.000 1.234 91 D HN 0.795 nan 8.370 nan 0.000 0.492 92 H N -1.543 117.517 119.070 -0.016 0.000 3.007 92 H HA -0.100 4.456 4.556 -0.000 0.000 0.267 92 H C -0.397 174.921 175.328 -0.017 0.000 1.266 92 H CA 0.124 56.163 56.048 -0.015 0.000 1.116 92 H CB -1.808 27.946 29.762 -0.013 0.000 1.282 92 H HN 0.238 nan 8.280 nan 0.000 0.372 93 S N -0.104 115.649 115.700 0.089 0.000 2.599 93 S HA 0.669 5.139 4.470 -0.000 0.000 0.294 93 S C -0.210 174.402 174.600 0.021 0.000 1.094 93 S CA -1.048 57.173 58.200 0.036 0.000 0.931 93 S CB 3.496 66.700 63.200 0.007 0.000 1.093 93 S HN 0.342 nan 8.310 nan 0.000 0.488 94 Q N 0.528 120.336 119.800 0.013 0.000 2.427 94 Q HA 0.586 4.926 4.340 -0.000 0.000 0.232 94 Q C -0.659 175.343 176.000 0.005 0.000 1.018 94 Q CA -1.173 54.636 55.803 0.010 0.000 0.965 94 Q CB 1.035 29.783 28.738 0.016 0.000 1.232 94 Q HN 0.817 nan 8.270 nan 0.000 0.510 95 K N -1.470 118.934 120.400 0.006 0.000 2.306 95 K HA 0.763 5.083 4.320 -0.000 0.000 0.236 95 K C -1.275 175.334 176.600 0.015 0.000 1.013 95 K CA -0.838 55.449 56.287 0.001 0.000 0.857 95 K CB 1.597 34.095 32.500 -0.004 0.000 1.214 95 K HN 0.271 nan 8.250 nan 0.000 0.449 96 V N 1.888 121.809 119.914 0.012 0.000 2.524 96 V HA 0.182 4.302 4.120 -0.000 0.000 0.297 96 V C -1.323 174.794 176.094 0.037 0.000 1.035 96 V CA -1.171 61.155 62.300 0.042 0.000 0.867 96 V CB 1.393 33.265 31.823 0.082 0.000 1.004 96 V HN 0.852 nan 8.190 nan 0.000 0.426 97 N N 3.823 122.549 118.700 0.043 0.000 2.357 97 N HA 0.044 4.784 4.740 -0.000 0.000 0.257 97 N C 1.094 176.642 175.510 0.063 0.000 1.250 97 N CA 0.042 53.114 53.050 0.037 0.000 0.862 97 N CB 0.486 38.989 38.487 0.028 0.000 1.066 97 N HN 0.575 nan 8.380 nan 0.000 0.468 98 K N 1.299 121.728 120.400 0.048 0.000 2.144 98 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 98 K C 1.518 178.179 176.600 0.102 0.000 1.047 98 K CA 1.180 57.509 56.287 0.070 0.000 0.927 98 K CB -0.020 32.506 32.500 0.043 0.000 0.716 98 K HN 0.374 nan 8.250 nan 0.000 0.454 99 K N 1.124 121.562 120.400 0.064 0.000 2.021 99 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 99 K C 2.076 178.706 176.600 0.050 0.000 1.047 99 K CA 1.201 57.515 56.287 0.045 0.000 0.943 99 K CB -0.256 32.251 32.500 0.012 0.000 0.725 99 K HN -0.007 nan 8.250 nan 0.000 0.439 100 M N 0.062 119.692 119.600 0.050 0.000 2.116 100 M HA -0.265 4.215 4.480 -0.000 0.000 0.255 100 M C 1.947 178.296 176.300 0.082 0.000 1.075 100 M CA 1.736 57.065 55.300 0.048 0.000 1.087 100 M CB -0.563 32.071 32.600 0.056 0.000 1.340 100 M HN 0.240 nan 8.290 nan 0.000 0.402 101 Y N -0.066 120.234 120.300 0.001 0.000 2.092 101 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 101 Y C 2.400 178.299 175.900 -0.002 0.000 1.126 101 Y CA 2.050 60.153 58.100 0.006 0.000 1.111 101 Y CB -0.499 37.972 38.460 0.019 0.000 0.987 101 Y HN 0.057 nan 8.280 nan 0.000 0.489 102 R N -0.300 120.201 120.500 0.002 0.000 2.117 102 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 102 R C 2.433 178.670 176.300 -0.106 0.000 1.143 102 R CA 1.429 57.478 56.100 -0.086 0.000 0.968 102 R CB -1.073 29.241 30.300 0.024 0.000 0.863 102 R HN 0.553 nan 8.270 nan 0.000 0.444 103 G N -0.756 108.006 108.800 -0.064 0.000 2.586 103 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 103 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 103 G C 1.165 176.008 174.900 -0.094 0.000 1.128 103 G CA 0.734 45.792 45.100 -0.070 0.000 0.774 103 G HN 0.431 nan 8.290 nan 0.000 0.543 104 A N 0.311 123.044 122.820 -0.146 0.000 1.920 104 A HA 0.338 4.658 4.320 -0.000 0.000 0.209 104 A C 2.188 179.658 177.584 -0.189 0.000 1.229 104 A CA 0.387 52.326 52.037 -0.164 0.000 0.671 104 A CB -0.154 18.732 19.000 -0.190 0.000 0.886 104 A HN 0.187 nan 8.150 nan 0.000 0.461 105 L N 1.085 122.151 121.223 -0.262 0.000 2.079 105 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 105 L C 2.440 179.237 176.870 -0.121 0.000 1.081 105 L CA 2.521 57.233 54.840 -0.214 0.000 0.752 105 L CB -1.529 40.384 42.059 -0.243 0.000 0.896 105 L HN 0.690 nan 8.230 nan 0.000 0.433 106 K N -0.452 119.894 120.400 -0.091 0.000 2.160 106 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 106 K C 1.691 178.269 176.600 -0.036 0.000 1.047 106 K CA 1.649 57.913 56.287 -0.037 0.000 0.930 106 K CB -0.709 31.794 32.500 0.005 0.000 0.720 106 K HN 0.058 nan 8.250 nan 0.000 0.450 107 S N 0.575 116.237 115.700 -0.063 0.000 2.677 107 S HA 0.224 4.694 4.470 -0.000 0.000 0.246 107 S C 1.165 175.709 174.600 -0.094 0.000 1.005 107 S CA -0.496 57.659 58.200 -0.074 0.000 1.062 107 S CB -0.879 62.265 63.200 -0.094 0.000 0.778 107 S HN 0.432 nan 8.310 nan 0.000 0.461 108 I N -0.796 119.726 120.570 -0.080 0.000 2.076 108 I HA 0.016 4.186 4.170 -0.000 0.000 0.237 108 I C 1.067 177.145 176.117 -0.064 0.000 1.059 108 I CA 1.036 62.290 61.300 -0.076 0.000 1.317 108 I CB -0.427 37.537 38.000 -0.060 0.000 1.037 108 I HN 0.254 nan 8.210 nan 0.000 0.398 109 L N 2.023 123.219 121.223 -0.045 0.000 2.312 109 L HA 0.190 4.530 4.340 -0.000 0.000 0.287 109 L C 0.336 177.184 176.870 -0.037 0.000 1.091 109 L CA 0.409 55.231 54.840 -0.029 0.000 0.846 109 L CB 0.452 42.504 42.059 -0.012 0.000 1.219 109 L HN 0.659 nan 8.230 nan 0.000 0.439 110 S N 0.014 115.679 115.700 -0.058 0.000 1.913 110 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 110 S C 1.009 175.525 174.600 -0.140 0.000 0.854 110 S CA 0.061 58.208 58.200 -0.088 0.000 1.513 110 S CB -0.092 63.005 63.200 -0.172 0.000 1.020 110 S HN 0.588 nan 8.310 nan 0.000 0.455 111 E N 2.252 122.362 120.200 -0.149 0.000 1.997 111 E HA 0.033 4.383 4.350 -0.000 0.000 0.201 111 E C 1.501 178.194 176.600 0.155 0.000 1.011 111 E CA 2.009 58.355 56.400 -0.091 0.000 0.847 111 E CB -0.292 29.372 29.700 -0.059 0.000 0.787 111 E HN 0.595 nan 8.360 nan 0.000 0.472 112 L N -0.374 120.909 121.223 0.100 0.000 2.567 112 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 112 L C 1.342 178.272 176.870 0.101 0.000 1.119 112 L CA 0.121 55.029 54.840 0.114 0.000 0.871 112 L CB 0.461 42.561 42.059 0.067 0.000 1.036 112 L HN 0.235 nan 8.230 nan 0.000 0.459 113 V N -0.010 119.957 119.914 0.088 0.000 0.524 113 V HA -0.462 3.658 4.120 -0.000 0.000 0.092 113 V C 1.721 177.841 176.094 0.044 0.000 2.204 113 V CA 2.536 64.878 62.300 0.070 0.000 3.556 113 V CB -0.976 30.901 31.823 0.091 0.000 0.846 113 V HN 0.794 nan 8.190 nan 0.000 0.884 114 R N 1.636 122.161 120.500 0.043 0.000 2.823 114 R HA 0.279 4.619 4.340 -0.000 0.000 0.250 114 R C 0.869 177.185 176.300 0.028 0.000 1.332 114 R CA 0.727 56.845 56.100 0.030 0.000 1.259 114 R CB 0.062 30.378 30.300 0.026 0.000 1.225 114 R HN 0.699 nan 8.270 nan 0.000 0.545 115 Q N 1.408 121.226 119.800 0.029 0.000 2.604 115 Q HA -0.038 4.302 4.340 -0.000 0.000 0.223 115 Q C -0.808 175.206 176.000 0.024 0.000 1.169 115 Q CA 0.857 56.676 55.803 0.027 0.000 1.059 115 Q CB 0.360 29.111 28.738 0.023 0.000 2.962 115 Q HN 0.359 nan 8.270 nan 0.000 0.553 116 D N -0.509 119.907 120.400 0.026 0.000 2.469 116 D HA 0.300 4.940 4.640 -0.000 0.000 0.251 116 D C -1.448 174.866 176.300 0.023 0.000 1.173 116 D CA -0.521 53.494 54.000 0.024 0.000 0.882 116 D CB 0.504 41.323 40.800 0.032 0.000 1.129 116 D HN 0.432 nan 8.370 nan 0.000 0.549 117 R N 4.659 125.168 120.500 0.015 0.000 2.638 117 R HA 0.251 4.591 4.340 -0.000 0.000 0.261 117 R C -0.606 175.697 176.300 0.005 0.000 1.515 117 R CA -0.514 55.593 56.100 0.011 0.000 1.623 117 R CB -0.853 29.451 30.300 0.007 0.000 1.347 117 R HN 0.326 nan 8.270 nan 0.000 0.705 118 L N 1.118 122.344 121.223 0.004 0.000 2.464 118 L HA 0.431 4.771 4.340 -0.000 0.000 0.264 118 L C 0.328 177.195 176.870 -0.006 0.000 1.199 118 L CA -0.640 54.198 54.840 -0.003 0.000 0.818 118 L CB 0.361 42.416 42.059 -0.006 0.000 1.102 118 L HN 0.090 nan 8.230 nan 0.000 0.473 119 I N 2.482 123.046 120.570 -0.011 0.000 2.382 119 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 119 I C 0.278 176.384 176.117 -0.019 0.000 1.007 119 I CA -0.240 61.053 61.300 -0.012 0.000 1.142 119 I CB 1.059 39.053 38.000 -0.011 0.000 1.289 119 I HN 0.365 nan 8.210 nan 0.000 0.453 120 V N 6.358 126.260 119.914 -0.020 0.000 4.781 120 V HA 0.552 4.672 4.120 -0.000 0.000 0.288 120 V C -0.177 175.906 176.094 -0.019 0.000 1.442 120 V CA -0.680 61.604 62.300 -0.027 0.000 0.846 120 V CB 2.369 34.174 31.823 -0.031 0.000 1.330 120 V HN 0.350 nan 8.190 nan 0.000 0.450 121 V N 0.828 120.734 119.914 -0.013 0.000 2.538 121 V HA 0.416 4.536 4.120 -0.000 0.000 0.265 121 V C 0.072 176.177 176.094 0.018 0.000 0.977 121 V CA -0.024 62.276 62.300 -0.001 0.000 0.852 121 V CB 0.282 32.105 31.823 0.000 0.000 1.058 121 V HN 0.907 nan 8.190 nan 0.000 0.462 122 E N 2.810 123.006 120.200 -0.007 0.000 3.521 122 E HA -0.292 4.058 4.350 -0.000 0.000 0.371 122 E C 0.790 177.403 176.600 0.022 0.000 1.564 122 E CA 2.402 58.783 56.400 -0.032 0.000 1.834 122 E CB -0.172 29.504 29.700 -0.040 0.000 1.742 122 E HN 0.703 nan 8.360 nan 0.000 0.445 123 K N -0.617 119.789 120.400 0.010 0.000 2.772 123 K HA 0.608 4.928 4.320 -0.000 0.000 0.312 123 K C -0.042 176.725 176.600 0.279 0.000 0.981 123 K CA 0.236 56.559 56.287 0.059 0.000 1.289 123 K CB 0.284 32.688 32.500 -0.160 0.000 1.516 123 K HN 0.474 nan 8.250 nan 0.000 0.674 124 F N -2.289 117.632 119.950 -0.048 0.000 2.704 124 F HA 0.171 4.698 4.527 -0.000 0.000 0.312 124 F C 0.233 176.019 175.800 -0.024 0.000 1.108 124 F CA -0.587 57.393 58.000 -0.033 0.000 1.005 124 F CB 0.238 39.220 39.000 -0.030 0.000 1.277 124 F HN 0.687 nan 8.300 nan 0.000 0.445 125 S N -0.009 115.734 115.700 0.072 0.000 4.157 125 S HA -0.380 4.090 4.470 -0.000 0.000 0.538 125 S C 0.483 175.025 174.600 -0.096 0.000 1.717 125 S CA 0.875 59.079 58.200 0.006 0.000 4.089 125 S CB -2.060 61.182 63.200 0.071 0.000 1.082 125 S HN 2.419 nan 8.310 nan 0.000 0.457 126 V N 5.071 124.891 119.914 -0.157 0.000 2.725 126 V HA 0.065 4.185 4.120 -0.000 0.000 0.283 126 V C 1.458 177.451 176.094 -0.169 0.000 0.977 126 V CA 1.546 63.748 62.300 -0.162 0.000 1.184 126 V CB -0.769 30.933 31.823 -0.200 0.000 0.863 126 V HN 0.808 nan 8.190 nan 0.000 0.459 127 E N 5.509 125.650 120.200 -0.099 0.000 2.451 127 E HA 0.461 4.811 4.350 -0.000 0.000 0.194 127 E C 0.435 177.004 176.600 -0.053 0.000 1.027 127 E CA 0.162 56.516 56.400 -0.077 0.000 0.914 127 E CB 0.575 30.246 29.700 -0.048 0.000 1.054 127 E HN 0.796 nan 8.360 nan 0.000 0.461 128 A N 3.262 126.047 122.820 -0.057 0.000 2.309 128 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 128 A C -2.224 175.343 177.584 -0.029 0.000 1.165 128 A CA -1.759 50.257 52.037 -0.036 0.000 0.821 128 A CB 0.162 19.142 19.000 -0.033 0.000 1.102 128 A HN 0.082 nan 8.150 nan 0.000 0.500 129 P HA 0.313 nan 4.420 nan 0.000 0.274 129 P C -0.694 176.606 177.300 -0.000 0.000 1.291 129 P CA 0.198 63.302 63.100 0.006 0.000 0.815 129 P CB 0.366 32.074 31.700 0.013 0.000 0.897 130 K N 1.521 121.921 120.400 -0.000 0.000 2.931 130 K HA 0.311 4.631 4.320 -0.000 0.000 0.292 130 K C -1.295 175.304 176.600 -0.002 0.000 1.077 130 K CA -0.587 55.699 56.287 -0.003 0.000 0.829 130 K CB 0.870 33.364 32.500 -0.010 0.000 1.488 130 K HN 0.151 nan 8.250 nan 0.000 0.358 131 T N 2.574 117.129 114.554 0.001 0.000 2.795 131 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 131 T C -0.702 173.998 174.700 -0.001 0.000 0.980 131 T CA -0.621 61.482 62.100 0.005 0.000 1.012 131 T CB 0.954 69.829 68.868 0.011 0.000 0.936 131 T HN 0.514 nan 8.240 nan 0.000 0.457 132 K N 2.021 122.420 120.400 -0.001 0.000 2.092 132 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 132 K C -0.362 176.250 176.600 0.020 0.000 0.988 132 K CA -0.965 55.324 56.287 0.004 0.000 0.837 132 K CB 0.699 33.193 32.500 -0.009 0.000 1.493 132 K HN 0.320 nan 8.250 nan 0.000 0.449 133 L N 3.342 124.585 121.223 0.033 0.000 2.955 133 L HA 0.095 4.435 4.340 -0.000 0.000 0.238 133 L C 1.246 178.166 176.870 0.082 0.000 1.359 133 L CA -0.359 54.510 54.840 0.047 0.000 1.214 133 L CB -0.337 41.748 42.059 0.044 0.000 1.600 133 L HN 0.489 nan 8.230 nan 0.000 0.442 134 L N -1.820 119.453 121.223 0.083 0.000 2.353 134 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 134 L C 2.226 179.172 176.870 0.127 0.000 1.133 134 L CA 1.360 56.287 54.840 0.146 0.000 0.798 134 L CB -2.024 40.083 42.059 0.079 0.000 0.922 134 L HN 0.410 nan 8.230 nan 0.000 0.445 135 A N 0.100 122.963 122.820 0.072 0.000 2.234 135 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 135 A C 2.295 179.902 177.584 0.037 0.000 1.167 135 A CA 1.134 53.199 52.037 0.046 0.000 0.698 135 A CB -0.473 18.545 19.000 0.029 0.000 0.779 135 A HN 0.622 nan 8.150 nan 0.000 0.475 136 Q N -0.416 119.414 119.800 0.050 0.000 2.079 136 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 136 Q C 1.623 177.609 176.000 -0.024 0.000 0.974 136 Q CA 1.147 56.959 55.803 0.014 0.000 0.840 136 Q CB -0.126 28.622 28.738 0.018 0.000 0.898 136 Q HN 0.423 nan 8.270 nan 0.000 0.430 137 K N 0.427 120.809 120.400 -0.030 0.000 2.281 137 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 137 K C 1.576 178.150 176.600 -0.043 0.000 1.046 137 K CA 1.066 57.304 56.287 -0.082 0.000 0.938 137 K CB 0.126 32.588 32.500 -0.064 0.000 0.737 137 K HN 0.309 nan 8.250 nan 0.000 0.458 138 L N -0.572 120.642 121.223 -0.015 0.000 3.039 138 L HA 0.148 4.488 4.340 -0.000 0.000 0.269 138 L C 1.563 178.429 176.870 -0.006 0.000 1.169 138 L CA -0.258 54.576 54.840 -0.010 0.000 0.986 138 L CB -0.050 42.008 42.059 -0.002 0.000 1.377 138 L HN -0.064 nan 8.230 nan 0.000 0.575 139 K N 0.024 120.422 120.400 -0.004 0.000 2.366 139 K HA -0.192 4.128 4.320 -0.000 0.000 0.202 139 K C 0.549 177.147 176.600 -0.003 0.000 1.045 139 K CA 1.775 58.062 56.287 -0.000 0.000 0.934 139 K CB -0.312 32.188 32.500 0.000 0.000 0.746 139 K HN 0.273 nan 8.250 nan 0.000 0.470 140 D N -0.370 120.025 120.400 -0.008 0.000 2.328 140 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 140 D C 0.984 177.283 176.300 -0.003 0.000 1.066 140 D CA 0.551 54.547 54.000 -0.007 0.000 0.861 140 D CB 0.429 41.221 40.800 -0.013 0.000 0.912 140 D HN 0.338 nan 8.370 nan 0.000 0.521 141 M N -0.100 119.501 119.600 0.001 0.000 2.875 141 M HA 0.385 4.865 4.480 -0.000 0.000 0.174 141 M C -1.113 175.193 176.300 0.010 0.000 2.056 141 M CA 0.374 55.677 55.300 0.006 0.000 1.413 141 M CB 0.673 33.277 32.600 0.006 0.000 1.229 141 M HN -0.237 nan 8.290 nan 0.000 0.612 142 A N 1.021 123.849 122.820 0.014 0.000 2.741 142 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 142 A C -0.909 176.687 177.584 0.021 0.000 1.153 142 A CA -0.528 51.521 52.037 0.019 0.000 0.816 142 A CB 0.085 19.099 19.000 0.024 0.000 1.396 142 A HN 0.487 nan 8.150 nan 0.000 0.407 143 L N 0.105 121.338 121.223 0.016 0.000 2.717 143 L HA 0.283 4.623 4.340 -0.000 0.000 0.239 143 L C 1.088 177.967 176.870 0.016 0.000 1.086 143 L CA 0.877 55.724 54.840 0.013 0.000 0.897 143 L CB -1.157 40.906 42.059 0.007 0.000 1.214 143 L HN 0.743 nan 8.230 nan 0.000 0.508 144 E N 0.521 120.731 120.200 0.018 0.000 2.437 144 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 144 E C 0.088 176.703 176.600 0.025 0.000 1.029 144 E CA -0.019 56.392 56.400 0.019 0.000 0.948 144 E CB 0.469 30.177 29.700 0.013 0.000 1.082 144 E HN 0.384 nan 8.360 nan 0.000 0.456 145 D N -0.542 119.877 120.400 0.031 0.000 2.097 145 D HA 0.048 4.688 4.640 -0.000 0.000 0.325 145 D C 0.020 176.351 176.300 0.051 0.000 1.087 145 D CA 0.293 54.316 54.000 0.037 0.000 0.917 145 D CB 1.294 42.112 40.800 0.031 0.000 1.784 145 D HN -0.094 nan 8.370 nan 0.000 0.532 146 V N 3.353 123.301 119.914 0.056 0.000 2.357 146 V HA 0.097 4.217 4.120 -0.000 0.000 0.281 146 V C 1.209 177.356 176.094 0.088 0.000 1.015 146 V CA -0.401 61.950 62.300 0.084 0.000 0.827 146 V CB 1.589 33.459 31.823 0.079 0.000 1.018 146 V HN 0.002 nan 8.190 nan 0.000 0.432 147 L N 5.197 126.491 121.223 0.119 0.000 2.325 147 L HA -0.223 4.117 4.340 -0.000 0.000 0.221 147 L C 1.076 177.865 176.870 -0.135 0.000 1.091 147 L CA 1.825 56.693 54.840 0.046 0.000 0.813 147 L CB -1.663 40.520 42.059 0.207 0.000 0.893 147 L HN 0.954 nan 8.230 nan 0.000 0.446 148 I N -2.486 118.048 120.570 -0.060 0.000 8.975 148 I HA -0.261 3.909 4.170 -0.000 0.000 0.126 148 I C 0.384 176.257 176.117 -0.406 0.000 1.857 148 I CA 0.248 61.480 61.300 -0.114 0.000 2.051 148 I CB -0.657 37.297 38.000 -0.077 0.000 3.917 148 I HN 0.257 nan 8.210 nan 0.000 0.173 149 I N 3.693 124.148 120.570 -0.192 0.000 2.886 149 I HA 0.159 4.329 4.170 -0.000 0.000 0.293 149 I C 1.498 177.487 176.117 -0.214 0.000 1.157 149 I CA 0.522 61.701 61.300 -0.201 0.000 1.472 149 I CB -0.514 37.546 38.000 0.101 0.000 1.492 149 I HN 0.838 nan 8.210 nan 0.000 0.652 150 T N 1.524 115.827 114.554 -0.419 0.000 3.113 150 T HA 0.121 4.471 4.350 -0.000 0.000 0.256 150 T C 1.704 176.474 174.700 0.116 0.000 1.131 150 T CA 0.318 62.357 62.100 -0.102 0.000 1.074 150 T CB 0.026 68.791 68.868 -0.171 0.000 0.944 150 T HN 0.727 nan 8.240 nan 0.000 0.516 151 G N 1.994 110.846 108.800 0.086 0.000 2.701 151 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 151 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 151 G C 0.543 175.642 174.900 0.331 0.000 1.297 151 G CA 1.008 46.216 45.100 0.180 0.000 0.807 151 G HN 0.597 nan 8.290 nan 0.000 0.608 152 E N -1.315 119.039 120.200 0.256 0.000 3.675 152 E HA -0.224 4.126 4.350 -0.000 0.000 0.252 152 E C 0.011 176.800 176.600 0.315 0.000 1.502 152 E CA 1.312 57.849 56.400 0.229 0.000 2.293 152 E CB -0.969 28.779 29.700 0.081 0.000 2.078 152 E HN 0.798 nan 8.360 nan 0.000 0.461 153 L N 1.710 123.086 121.223 0.255 0.000 3.580 153 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 153 L C -1.040 175.892 176.870 0.105 0.000 1.011 153 L CA 0.736 55.743 54.840 0.278 0.000 1.046 153 L CB 1.320 43.481 42.059 0.170 0.000 1.522 153 L HN 0.951 nan 8.230 nan 0.000 0.413 154 D N 1.217 121.700 120.400 0.138 0.000 2.319 154 D HA 0.022 4.662 4.640 -0.000 0.000 0.406 154 D C 0.401 176.741 176.300 0.067 0.000 1.087 154 D CA 0.767 54.791 54.000 0.040 0.000 0.945 154 D CB 0.547 41.314 40.800 -0.054 0.000 1.430 154 D HN 0.692 nan 8.370 nan 0.000 0.487 155 E N -0.451 119.816 120.200 0.112 0.000 3.680 155 E HA -0.236 4.114 4.350 -0.000 0.000 0.309 155 E C 0.549 177.189 176.600 0.067 0.000 0.793 155 E CA 1.440 57.889 56.400 0.081 0.000 1.083 155 E CB -1.073 28.659 29.700 0.054 0.000 1.548 155 E HN 0.415 nan 8.360 nan 0.000 0.456 156 N N 0.091 118.835 118.700 0.074 0.000 2.677 156 N HA 0.229 4.969 4.740 -0.000 0.000 0.256 156 N C 0.339 175.893 175.510 0.073 0.000 1.441 156 N CA 0.229 53.309 53.050 0.050 0.000 0.902 156 N CB 0.024 38.523 38.487 0.020 0.000 1.540 156 N HN 0.089 nan 8.380 nan 0.000 0.382 157 L N 0.502 121.752 121.223 0.046 0.000 3.163 157 L HA 0.309 4.649 4.340 -0.000 0.000 0.261 157 L C 0.096 177.053 176.870 0.145 0.000 1.313 157 L CA 0.370 55.243 54.840 0.054 0.000 1.111 157 L CB -1.205 40.852 42.059 -0.003 0.000 1.511 157 L HN 0.208 nan 8.230 nan 0.000 0.419 158 F N 0.925 120.862 119.950 -0.022 0.000 2.461 158 F HA 0.277 4.804 4.527 -0.000 0.000 0.321 158 F C 0.584 176.374 175.800 -0.016 0.000 1.203 158 F CA -0.648 57.340 58.000 -0.020 0.000 1.238 158 F CB 0.662 39.655 39.000 -0.012 0.000 1.528 158 F HN 0.236 nan 8.300 nan 0.000 0.554 159 L N 1.678 122.989 121.223 0.146 0.000 2.624 159 L HA 0.208 4.548 4.340 -0.000 0.000 0.222 159 L C 2.521 179.395 176.870 0.007 0.000 1.046 159 L CA 1.097 55.935 54.840 -0.002 0.000 0.872 159 L CB -0.976 41.089 42.059 0.009 0.000 1.190 159 L HN 0.470 nan 8.230 nan 0.000 0.487 160 A N 1.063 123.936 122.820 0.088 0.000 1.954 160 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 160 A C 1.386 179.006 177.584 0.059 0.000 1.199 160 A CA 1.699 53.781 52.037 0.075 0.000 0.657 160 A CB -0.793 18.264 19.000 0.095 0.000 0.823 160 A HN 0.368 nan 8.150 nan 0.000 0.463 161 A N -0.986 121.882 122.820 0.079 0.000 2.404 161 A HA 0.584 4.904 4.320 -0.000 0.000 0.273 161 A C 0.423 177.952 177.584 -0.091 0.000 1.144 161 A CA 0.152 52.197 52.037 0.012 0.000 0.806 161 A CB 0.056 19.096 19.000 0.066 0.000 1.080 161 A HN 0.727 nan 8.150 nan 0.000 0.509 162 R N 2.129 122.602 120.500 -0.045 0.000 4.163 162 R HA 0.118 4.458 4.340 -0.000 0.000 0.311 162 R C -1.862 174.432 176.300 -0.009 0.000 0.807 162 R CA -0.134 55.940 56.100 -0.043 0.000 1.161 162 R CB -1.009 29.258 30.300 -0.055 0.000 1.397 162 R HN 0.884 nan 8.270 nan 0.000 0.494 163 N N 2.934 121.636 118.700 0.004 0.000 3.167 163 N HA 0.577 5.317 4.740 -0.000 0.000 0.323 163 N C -0.305 175.224 175.510 0.030 0.000 1.478 163 N CA -0.617 52.450 53.050 0.028 0.000 0.753 163 N CB 1.113 39.624 38.487 0.041 0.000 1.721 163 N HN 0.324 nan 8.380 nan 0.000 0.618 164 L N -1.504 119.746 121.223 0.046 0.000 2.877 164 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 164 L C 0.358 177.230 176.870 0.003 0.000 1.027 164 L CA 0.729 55.575 54.840 0.010 0.000 1.135 164 L CB -0.516 41.528 42.059 -0.025 0.000 2.080 164 L HN 0.629 nan 8.230 nan 0.000 0.560 165 H N 1.562 120.644 119.070 0.020 0.000 2.563 165 H HA 0.069 4.625 4.556 -0.000 0.000 0.272 165 H C 1.109 176.454 175.328 0.028 0.000 1.005 165 H CA 1.377 57.438 56.048 0.021 0.000 1.171 165 H CB 0.933 30.704 29.762 0.016 0.000 1.351 165 H HN 0.470 nan 8.280 nan 0.000 0.602 166 K N -1.366 119.113 120.400 0.131 0.000 2.023 166 K HA 0.071 4.391 4.320 -0.000 0.000 0.310 166 K C 0.118 176.775 176.600 0.095 0.000 1.445 166 K CA 0.140 56.490 56.287 0.105 0.000 0.732 166 K CB 0.188 32.742 32.500 0.090 0.000 3.390 166 K HN -0.110 nan 8.250 nan 0.000 1.134 167 V N 1.605 121.556 119.914 0.063 0.000 4.129 167 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 167 V C 0.420 176.526 176.094 0.021 0.000 1.086 167 V CA 0.684 63.002 62.300 0.030 0.000 0.790 167 V CB 0.533 32.299 31.823 -0.095 0.000 1.195 167 V HN 0.984 nan 8.190 nan 0.000 0.397 168 D N -2.182 118.201 120.400 -0.027 0.000 5.084 168 D HA 0.074 4.714 4.640 -0.000 0.000 0.336 168 D C 0.364 176.623 176.300 -0.068 0.000 1.840 168 D CA 0.511 54.496 54.000 -0.024 0.000 0.994 168 D CB 1.227 42.033 40.800 0.009 0.000 1.589 168 D HN 0.404 nan 8.370 nan 0.000 0.701 169 V N -0.431 119.427 119.914 -0.092 0.000 4.255 169 V HA 0.364 4.484 4.120 -0.000 0.000 0.186 169 V C -0.452 175.567 176.094 -0.126 0.000 1.068 169 V CA 1.013 63.188 62.300 -0.208 0.000 1.418 169 V CB -0.375 31.243 31.823 -0.341 0.000 1.876 169 V HN 0.659 nan 8.190 nan 0.000 0.469 170 R N 1.854 122.293 120.500 -0.101 0.000 3.527 170 R HA -0.115 4.225 4.340 -0.000 0.000 0.288 170 R C -0.554 175.752 176.300 0.009 0.000 1.146 170 R CA 0.801 56.902 56.100 0.001 0.000 0.778 170 R CB -3.089 27.280 30.300 0.116 0.000 1.289 170 R HN 1.032 nan 8.270 nan 0.000 0.454 171 D N -0.940 119.401 120.400 -0.099 0.000 2.443 171 D HA 0.457 5.097 4.640 -0.000 0.000 0.239 171 D C 1.048 177.391 176.300 0.072 0.000 1.136 171 D CA 0.213 54.223 54.000 0.016 0.000 0.879 171 D CB 0.919 41.653 40.800 -0.110 0.000 1.195 171 D HN 0.259 nan 8.370 nan 0.000 0.443 172 A N 1.071 123.966 122.820 0.125 0.000 1.459 172 A HA 0.276 4.596 4.320 -0.000 0.000 0.204 172 A C 1.377 179.022 177.584 0.102 0.000 1.955 172 A CA 0.497 52.594 52.037 0.100 0.000 1.576 172 A CB -0.205 18.853 19.000 0.096 0.000 1.510 172 A HN 0.840 nan 8.150 nan 0.000 0.301 173 T N -1.164 113.457 114.554 0.112 0.000 6.445 173 T HA -0.159 4.191 4.350 -0.000 0.000 0.280 173 T C 0.768 175.516 174.700 0.081 0.000 2.174 173 T CA 1.943 64.097 62.100 0.090 0.000 3.648 173 T CB -1.713 67.200 68.868 0.075 0.000 1.091 173 T HN 1.989 nan 8.240 nan 0.000 1.002 174 G N 2.396 111.249 108.800 0.089 0.000 2.391 174 G HA2 0.519 4.479 3.960 -0.000 0.000 0.305 174 G HA3 0.519 4.479 3.960 -0.000 0.000 0.305 174 G C 0.279 175.236 174.900 0.094 0.000 1.072 174 G CA -0.560 44.596 45.100 0.093 0.000 1.016 174 G HN 0.583 nan 8.290 nan 0.000 0.418 175 I N 1.864 122.480 120.570 0.077 0.000 2.948 175 I HA -0.029 4.141 4.170 -0.000 0.000 0.303 175 I C 0.165 176.306 176.117 0.040 0.000 1.224 175 I CA 0.317 61.646 61.300 0.048 0.000 1.442 175 I CB 0.644 38.654 38.000 0.017 0.000 1.328 175 I HN 0.443 nan 8.210 nan 0.000 0.578 176 D N 7.809 128.195 120.400 -0.023 0.000 2.757 176 D HA 0.376 5.016 4.640 -0.000 0.000 0.249 176 D C -1.796 174.365 176.300 -0.233 0.000 1.168 176 D CA -1.828 52.087 54.000 -0.141 0.000 0.870 176 D CB 2.427 43.139 40.800 -0.147 0.000 1.411 176 D HN 0.161 nan 8.370 nan 0.000 0.525 177 P HA -0.147 nan 4.420 nan 0.000 0.219 177 P C 1.180 178.318 177.300 -0.271 0.000 1.146 177 P CA 0.564 63.501 63.100 -0.271 0.000 0.808 177 P CB 0.568 32.125 31.700 -0.239 0.000 0.779 178 V N 1.195 120.875 119.914 -0.390 0.000 2.331 178 V HA -0.123 3.997 4.120 -0.000 0.000 0.242 178 V C 2.808 178.754 176.094 -0.247 0.000 1.034 178 V CA 2.273 64.407 62.300 -0.276 0.000 1.027 178 V CB -1.372 30.312 31.823 -0.231 0.000 0.667 178 V HN 0.253 nan 8.190 nan 0.000 0.457 179 S N -0.377 115.183 115.700 -0.235 0.000 2.547 179 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 179 S C 1.820 176.329 174.600 -0.152 0.000 0.980 179 S CA 1.064 59.118 58.200 -0.244 0.000 0.941 179 S CB -0.467 62.718 63.200 -0.025 0.000 0.763 179 S HN 0.484 nan 8.310 nan 0.000 0.532 180 L N 0.257 121.407 121.223 -0.121 0.000 2.127 180 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 180 L C 2.312 179.136 176.870 -0.077 0.000 1.080 180 L CA 0.682 55.486 54.840 -0.061 0.000 0.768 180 L CB -0.263 41.746 42.059 -0.083 0.000 0.924 180 L HN 0.300 nan 8.230 nan 0.000 0.444 181 I N -0.162 120.331 120.570 -0.128 0.000 2.333 181 I HA -0.142 4.028 4.170 -0.000 0.000 0.246 181 I C 2.788 178.822 176.117 -0.138 0.000 1.106 181 I CA 1.245 62.476 61.300 -0.116 0.000 1.411 181 I CB -1.535 36.389 38.000 -0.125 0.000 1.082 181 I HN 0.136 nan 8.210 nan 0.000 0.420 182 A N 1.615 124.283 122.820 -0.254 0.000 1.849 182 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 182 A C 0.934 178.352 177.584 -0.278 0.000 1.202 182 A CA 1.349 53.155 52.037 -0.384 0.000 0.629 182 A CB -1.136 17.415 19.000 -0.750 0.000 0.834 182 A HN 0.293 nan 8.150 nan 0.000 0.447 183 F N 1.467 121.416 119.950 -0.002 0.000 2.567 183 F HA 0.169 4.696 4.527 -0.000 0.000 0.352 183 F C 1.404 177.204 175.800 0.001 0.000 1.229 183 F CA -1.172 56.832 58.000 0.006 0.000 1.228 183 F CB -0.210 38.799 39.000 0.015 0.000 1.568 183 F HN 0.475 nan 8.300 nan 0.000 0.634 184 D N 1.167 121.650 120.400 0.137 0.000 2.271 184 D HA -0.227 4.413 4.640 -0.000 0.000 0.207 184 D C 0.422 176.775 176.300 0.089 0.000 0.983 184 D CA 0.954 55.002 54.000 0.079 0.000 0.878 184 D CB 0.220 41.053 40.800 0.055 0.000 0.920 184 D HN 0.148 nan 8.370 nan 0.000 0.479 185 K N 0.356 120.828 120.400 0.121 0.000 2.284 185 K HA 0.332 4.652 4.320 -0.000 0.000 0.287 185 K C -1.098 175.554 176.600 0.087 0.000 1.081 185 K CA -0.387 55.950 56.287 0.082 0.000 0.910 185 K CB 1.412 33.950 32.500 0.063 0.000 1.088 185 K HN -0.135 nan 8.250 nan 0.000 0.478 186 V N 5.387 125.337 119.914 0.060 0.000 2.483 186 V HA 0.264 4.384 4.120 -0.000 0.000 0.297 186 V C 0.533 176.644 176.094 0.027 0.000 1.027 186 V CA -0.634 61.699 62.300 0.054 0.000 0.855 186 V CB 1.313 33.169 31.823 0.056 0.000 0.995 186 V HN 0.609 nan 8.190 nan 0.000 0.424 187 V N 2.189 122.114 119.914 0.018 0.000 3.054 187 V HA 0.241 4.361 4.120 -0.000 0.000 0.227 187 V C 1.522 177.618 176.094 0.002 0.000 1.252 187 V CA 0.765 63.068 62.300 0.004 0.000 1.279 187 V CB 0.005 31.825 31.823 -0.005 0.000 1.118 187 V HN 0.720 nan 8.190 nan 0.000 0.504 188 M N 1.225 120.826 119.600 0.001 0.000 7.318 188 M HA -0.364 4.116 4.480 -0.000 0.000 0.301 188 M C 0.953 177.244 176.300 -0.014 0.000 0.480 188 M CA 3.258 58.557 55.300 -0.002 0.000 1.311 188 M CB -2.444 30.168 32.600 0.020 0.000 0.422 188 M HN 1.328 nan 8.290 nan 0.000 0.639 189 T N -0.212 114.340 114.554 -0.004 0.000 3.704 189 T HA -0.057 4.293 4.350 -0.000 0.000 0.388 189 T C 0.524 175.216 174.700 -0.013 0.000 0.763 189 T CA 1.366 63.462 62.100 -0.007 0.000 2.005 189 T CB -2.133 66.729 68.868 -0.009 0.000 1.752 189 T HN 1.290 nan 8.240 nan 0.000 0.747 190 A N 0.874 123.687 122.820 -0.011 0.000 2.247 190 A HA 0.179 4.499 4.320 -0.000 0.000 0.205 190 A C 1.566 179.144 177.584 -0.010 0.000 1.261 190 A CA 1.129 53.156 52.037 -0.017 0.000 0.853 190 A CB -0.294 18.703 19.000 -0.006 0.000 0.793 190 A HN 0.846 nan 8.150 nan 0.000 0.487 191 D N -1.961 118.435 120.400 -0.006 0.000 3.587 191 D HA -0.362 4.278 4.640 -0.000 0.000 0.199 191 D C 1.500 177.801 176.300 0.001 0.000 1.393 191 D CA 2.273 56.271 54.000 -0.003 0.000 2.278 191 D CB -1.735 39.063 40.800 -0.003 0.000 1.271 191 D HN 0.708 nan 8.370 nan 0.000 0.427 192 A N 1.303 124.126 122.820 0.004 0.000 1.833 192 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 192 A C 2.485 180.075 177.584 0.011 0.000 1.275 192 A CA 3.031 55.073 52.037 0.008 0.000 0.602 192 A CB -1.117 17.889 19.000 0.011 0.000 0.929 192 A HN 0.704 nan 8.150 nan 0.000 0.462 193 V N -0.059 119.864 119.914 0.015 0.000 2.982 193 V HA -0.246 3.874 4.120 -0.000 0.000 0.265 193 V C 2.037 178.139 176.094 0.014 0.000 1.122 193 V CA 2.418 64.729 62.300 0.018 0.000 1.143 193 V CB -1.699 30.140 31.823 0.026 0.000 0.726 193 V HN 0.758 nan 8.190 nan 0.000 0.507 194 K N 0.611 121.016 120.400 0.009 0.000 2.360 194 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 194 K C 1.261 177.864 176.600 0.005 0.000 1.046 194 K CA 0.860 57.150 56.287 0.005 0.000 0.940 194 K CB -0.305 32.196 32.500 0.001 0.000 0.748 194 K HN 0.689 nan 8.250 nan 0.000 0.465 195 Q N 0.636 120.440 119.800 0.007 0.000 2.861 195 Q HA -0.088 4.252 4.340 -0.000 0.000 0.240 195 Q C 1.461 177.465 176.000 0.006 0.000 1.162 195 Q CA 0.309 56.115 55.803 0.006 0.000 1.078 195 Q CB 0.473 29.216 28.738 0.009 0.000 1.349 195 Q HN 0.058 nan 8.270 nan 0.000 0.595 196 V N 0.090 120.007 119.914 0.005 0.000 2.439 196 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 196 V C 1.150 177.247 176.094 0.005 0.000 1.074 196 V CA 2.398 64.700 62.300 0.004 0.000 1.076 196 V CB -0.727 31.099 31.823 0.005 0.000 0.664 196 V HN 0.681 nan 8.190 nan 0.000 0.461 197 E N -1.710 118.495 120.200 0.009 0.000 3.161 197 E HA 0.301 4.651 4.350 -0.000 0.000 0.197 197 E C 0.711 177.321 176.600 0.015 0.000 1.204 197 E CA -0.194 56.213 56.400 0.011 0.000 1.180 197 E CB 0.709 30.419 29.700 0.017 0.000 2.346 197 E HN 0.488 nan 8.360 nan 0.000 0.537 198 E N -0.698 119.514 120.200 0.020 0.000 2.378 198 E HA 0.314 4.664 4.350 -0.000 0.000 0.173 198 E C -0.024 176.589 176.600 0.022 0.000 0.853 198 E CA -0.505 55.910 56.400 0.024 0.000 0.866 198 E CB 1.425 31.145 29.700 0.033 0.000 2.077 198 E HN -0.066 nan 8.360 nan 0.000 0.408 199 M N 0.023 119.638 119.600 0.024 0.000 2.319 199 M HA 0.444 4.924 4.480 -0.000 0.000 0.213 199 M C -1.308 175.006 176.300 0.023 0.000 1.322 199 M CA 0.167 55.479 55.300 0.021 0.000 1.877 199 M CB 0.794 33.406 32.600 0.021 0.000 1.118 199 M HN 0.297 nan 8.290 nan 0.000 0.907 200 L N 1.094 122.331 121.223 0.024 0.000 2.404 200 L HA 0.683 5.023 4.340 -0.000 0.000 0.272 200 L C -0.750 176.135 176.870 0.026 0.000 0.980 200 L CA -1.084 53.770 54.840 0.024 0.000 0.836 200 L CB 1.402 43.473 42.059 0.019 0.000 1.238 200 L HN 0.680 nan 8.230 nan 0.000 0.408 201 A N 0.000 122.838 122.820 0.029 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.056 52.037 0.031 0.000 0.836 201 A CB 0.000 19.022 19.000 0.036 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486