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 1a2l_1_A DATA FIRST_RESID 3 DATA SEQUENCE YEDGKQYTTL EKPVAGAPQV LEFFSFFCPH CYQFEEVLHI SDNVKKKLPE DATA SEQUENCE GVKMTKYHVN FMGGDLGKDL TQAWAVAMAL GVEDKVTVPL FEGVQKTQTI DATA SEQUENCE RSASDIRDVF INAGIKGEEY DAAWNSFVVK SLVAQQEKAA ADVQLRGVPA DATA SEQUENCE MFVNGKYQLN PQGMDTSNMD VFVQQYADTV KYLSEK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.980 175.900 0.133 0.000 1.272 3 Y CA 0.000 58.156 58.100 0.094 0.000 1.940 3 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 4 E N 1.404 121.703 120.200 0.165 0.000 2.263 4 E HA 0.418 4.768 4.350 -0.000 0.000 0.264 4 E C -1.411 174.990 176.600 -0.330 0.000 0.923 4 E CA -0.996 55.398 56.400 -0.011 0.000 0.802 4 E CB 1.713 31.387 29.700 -0.043 0.000 1.228 4 E HN 0.615 nan 8.360 nan 0.000 0.417 5 D N 0.757 120.898 120.400 -0.431 0.000 2.348 5 D HA 0.347 4.987 4.640 -0.000 0.000 0.253 5 D C 0.592 176.677 176.300 -0.358 0.000 1.161 5 D CA 1.645 55.249 54.000 -0.660 0.000 0.876 5 D CB 0.613 41.189 40.800 -0.374 0.000 1.160 5 D HN 0.650 nan 8.370 nan 0.000 0.459 6 G N 2.015 110.605 108.800 -0.350 0.000 2.213 6 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 6 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 6 G C 0.997 175.823 174.900 -0.123 0.000 0.992 6 G CA 0.752 45.749 45.100 -0.172 0.000 0.632 6 G HN 0.799 nan 8.290 nan 0.000 0.511 7 K N -0.697 119.618 120.400 -0.143 0.000 2.323 7 K HA 0.514 4.834 4.320 -0.000 0.000 0.232 7 K C 2.052 178.647 176.600 -0.008 0.000 1.068 7 K CA 1.663 57.915 56.287 -0.058 0.000 0.892 7 K CB -0.665 31.809 32.500 -0.043 0.000 1.207 7 K HN 0.328 nan 8.250 nan 0.000 0.456 8 Q N -0.734 119.091 119.800 0.042 0.000 2.398 8 Q HA 0.217 4.557 4.340 -0.000 0.000 0.204 8 Q C -0.097 176.005 176.000 0.169 0.000 0.932 8 Q CA 0.670 56.552 55.803 0.132 0.000 0.916 8 Q CB 0.182 29.070 28.738 0.251 0.000 1.024 8 Q HN 0.787 nan 8.270 nan 0.000 0.504 9 Y N -3.716 116.562 120.300 -0.036 0.000 2.750 9 Y HA 0.680 5.230 4.550 -0.000 0.000 0.335 9 Y C -0.902 174.990 175.900 -0.014 0.000 1.252 9 Y CA -1.325 56.744 58.100 -0.052 0.000 1.064 9 Y CB 0.554 38.960 38.460 -0.090 0.000 1.321 9 Y HN -0.119 nan 8.280 nan 0.000 0.451 10 T N -1.538 113.056 114.554 0.066 0.000 2.864 10 T HA 0.799 5.149 4.350 -0.000 0.000 0.289 10 T C -1.049 173.807 174.700 0.260 0.000 1.082 10 T CA -0.885 61.219 62.100 0.006 0.000 1.009 10 T CB 1.684 70.570 68.868 0.031 0.000 1.234 10 T HN 0.789 nan 8.240 nan 0.000 0.526 11 T N 1.498 116.179 114.554 0.212 0.000 2.863 11 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 11 T C -0.241 174.574 174.700 0.191 0.000 1.009 11 T CA -0.719 61.575 62.100 0.322 0.000 0.989 11 T CB 0.920 69.991 68.868 0.339 0.000 1.004 11 T HN 0.529 nan 8.240 nan 0.000 0.455 12 L N 2.539 123.866 121.223 0.173 0.000 2.349 12 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 12 L C 1.574 178.490 176.870 0.077 0.000 1.115 12 L CA -0.324 54.587 54.840 0.119 0.000 0.820 12 L CB 0.705 42.832 42.059 0.112 0.000 1.135 12 L HN 0.793 nan 8.230 nan 0.000 0.445 13 E N 1.564 121.800 120.200 0.059 0.000 2.478 13 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 13 E C 0.325 176.942 176.600 0.028 0.000 1.046 13 E CA 0.519 56.943 56.400 0.041 0.000 0.870 13 E CB 0.080 29.799 29.700 0.033 0.000 0.818 13 E HN 0.548 nan 8.360 nan 0.000 0.527 14 K N 2.230 122.645 120.400 0.025 0.000 2.803 14 K HA 0.232 4.552 4.320 -0.000 0.000 0.229 14 K C -2.869 173.732 176.600 0.002 0.000 1.084 14 K CA -1.435 54.858 56.287 0.010 0.000 1.063 14 K CB 0.125 32.629 32.500 0.006 0.000 1.254 14 K HN -0.092 nan 8.250 nan 0.000 0.551 15 P HA 0.291 nan 4.420 nan 0.000 0.270 15 P C -0.268 177.014 177.300 -0.031 0.000 1.223 15 P CA -0.270 62.813 63.100 -0.029 0.000 0.785 15 P CB 1.190 32.858 31.700 -0.053 0.000 0.923 16 V N 1.725 121.614 119.914 -0.040 0.000 2.350 16 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 16 V C 0.828 176.908 176.094 -0.024 0.000 1.028 16 V CA -0.748 61.533 62.300 -0.032 0.000 0.860 16 V CB 0.517 32.314 31.823 -0.044 0.000 0.990 16 V HN 0.771 nan 8.190 nan 0.000 0.453 17 A N 3.862 126.674 122.820 -0.015 0.000 2.388 17 A HA 0.603 4.923 4.320 -0.000 0.000 0.257 17 A C 1.459 179.043 177.584 0.000 0.000 1.095 17 A CA 0.485 52.517 52.037 -0.009 0.000 0.791 17 A CB 0.082 19.079 19.000 -0.006 0.000 1.029 17 A HN 2.081 nan 8.150 nan 0.000 0.489 18 G N 0.295 109.096 108.800 0.002 0.000 2.184 18 G HA2 0.103 4.063 3.960 -0.000 0.000 0.264 18 G HA3 0.103 4.063 3.960 -0.000 0.000 0.264 18 G C 0.643 175.555 174.900 0.019 0.000 0.975 18 G CA 0.621 45.727 45.100 0.011 0.000 0.642 18 G HN 2.143 nan 8.290 nan 0.000 0.536 19 A N 0.443 123.271 122.820 0.013 0.000 2.386 19 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 19 A C -0.766 176.825 177.584 0.012 0.000 1.082 19 A CA -0.399 51.650 52.037 0.019 0.000 0.789 19 A CB 0.073 19.075 19.000 0.004 0.000 1.025 19 A HN 0.254 nan 8.150 nan 0.000 0.490 20 P HA 0.066 nan 4.420 nan 0.000 0.271 20 P C 0.543 177.840 177.300 -0.005 0.000 1.238 20 P CA -0.111 62.981 63.100 -0.013 0.000 0.794 20 P CB 0.387 32.046 31.700 -0.069 0.000 0.959 21 Q N -0.569 119.228 119.800 -0.004 0.000 2.046 21 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 21 Q C -0.114 175.898 176.000 0.021 0.000 0.975 21 Q CA 1.045 56.852 55.803 0.006 0.000 0.836 21 Q CB -0.029 28.710 28.738 0.002 0.000 0.896 21 Q HN 0.177 nan 8.270 nan 0.000 0.428 22 V N 1.471 121.391 119.914 0.010 0.000 2.419 22 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 22 V C -1.025 175.063 176.094 -0.010 0.000 1.017 22 V CA -0.355 61.963 62.300 0.031 0.000 0.844 22 V CB 1.737 33.578 31.823 0.029 0.000 1.011 22 V HN 0.195 nan 8.190 nan 0.000 0.429 23 L N 4.258 125.489 121.223 0.014 0.000 2.305 23 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 23 L C -0.045 176.799 176.870 -0.043 0.000 1.013 23 L CA -0.158 54.599 54.840 -0.138 0.000 0.819 23 L CB 1.754 43.692 42.059 -0.201 0.000 1.227 23 L HN 0.712 nan 8.230 nan 0.000 0.417 24 E N 3.553 123.662 120.200 -0.152 0.000 2.207 24 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 24 E C -1.793 174.741 176.600 -0.110 0.000 0.927 24 E CA -0.669 55.739 56.400 0.014 0.000 0.799 24 E CB 1.765 31.522 29.700 0.095 0.000 1.172 24 E HN 0.383 nan 8.360 nan 0.000 0.404 25 F N 3.975 124.073 119.950 0.247 0.000 2.493 25 F HA 0.424 4.951 4.527 -0.000 0.000 0.329 25 F C -0.336 175.586 175.800 0.203 0.000 1.126 25 F CA -0.630 57.518 58.000 0.247 0.000 0.937 25 F CB 1.011 40.157 39.000 0.243 0.000 1.146 25 F HN 0.397 nan 8.300 nan 0.000 0.442 26 F N 0.143 120.115 119.950 0.036 0.000 2.894 26 F HA 0.872 5.399 4.527 -0.000 0.000 0.332 26 F C -0.982 174.604 175.800 -0.358 0.000 1.192 26 F CA -1.826 56.098 58.000 -0.127 0.000 0.980 26 F CB 1.627 40.537 39.000 -0.149 0.000 1.448 26 F HN 0.250 nan 8.300 nan 0.000 0.514 27 S N -0.155 115.255 115.700 -0.483 0.000 2.605 27 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 27 S C -0.564 173.934 174.600 -0.171 0.000 1.166 27 S CA -0.614 57.157 58.200 -0.715 0.000 0.975 27 S CB 0.152 63.081 63.200 -0.452 0.000 1.111 27 S HN 0.593 nan 8.310 nan 0.000 0.465 28 F N 3.088 123.021 119.950 -0.029 0.000 2.583 28 F HA 0.115 4.642 4.527 -0.000 0.000 0.297 28 F C 1.110 176.779 175.800 -0.218 0.000 1.131 28 F CA 0.854 58.654 58.000 -0.333 0.000 1.467 28 F CB -0.293 38.358 39.000 -0.583 0.000 1.097 28 F HN 0.596 nan 8.300 nan 0.000 0.586 29 F N -1.865 118.217 119.950 0.220 0.000 2.582 29 F HA 0.149 4.676 4.527 -0.000 0.000 0.290 29 F C 1.558 177.438 175.800 0.133 0.000 1.115 29 F CA -0.552 57.541 58.000 0.155 0.000 1.445 29 F CB -0.669 38.374 39.000 0.072 0.000 1.126 29 F HN -0.234 nan 8.300 nan 0.000 0.574 30 C N 3.585 123.058 119.300 0.289 0.000 2.629 30 C HA 0.148 4.608 4.460 -0.000 0.000 0.410 30 C C -0.817 174.285 174.990 0.186 0.000 1.339 30 C CA -1.492 57.637 59.018 0.184 0.000 1.810 30 C CB 0.479 28.314 27.740 0.159 0.000 2.549 30 C HN 0.154 nan 8.230 nan 0.000 0.589 31 P HA -0.093 nan 4.420 nan 0.000 0.215 31 P C 0.935 178.280 177.300 0.075 0.000 1.157 31 P CA 1.728 64.826 63.100 -0.003 0.000 0.863 31 P CB -0.073 31.526 31.700 -0.168 0.000 0.787 32 H N -1.516 117.643 119.070 0.149 0.000 2.319 32 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 32 H C 1.964 177.392 175.328 0.166 0.000 1.092 32 H CA 1.269 57.398 56.048 0.135 0.000 1.302 32 H CB -1.096 28.723 29.762 0.095 0.000 1.373 32 H HN 0.141 nan 8.280 nan 0.000 0.497 33 C N 0.317 119.786 119.300 0.282 0.000 2.411 33 C HA -0.181 4.279 4.460 -0.000 0.000 0.279 33 C C 2.482 177.535 174.990 0.106 0.000 1.288 33 C CA 0.763 59.934 59.018 0.256 0.000 1.764 33 C CB -1.099 26.853 27.740 0.354 0.000 1.974 33 C HN 0.565 nan 8.230 nan 0.000 0.498 34 Y N 1.450 121.740 120.300 -0.018 0.000 2.114 34 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 34 Y C 2.683 178.408 175.900 -0.292 0.000 1.143 34 Y CA 1.875 59.792 58.100 -0.304 0.000 1.135 34 Y CB -0.537 37.881 38.460 -0.070 0.000 0.980 34 Y HN 0.327 nan 8.280 nan 0.000 0.499 35 Q N -1.229 118.658 119.800 0.145 0.000 2.224 35 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 35 Q C 2.031 178.009 176.000 -0.037 0.000 0.970 35 Q CA 1.065 56.900 55.803 0.053 0.000 0.865 35 Q CB -0.301 28.515 28.738 0.130 0.000 0.922 35 Q HN 0.543 nan 8.270 nan 0.000 0.445 36 F N 1.115 120.988 119.950 -0.129 0.000 2.333 36 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 36 F C 1.484 177.128 175.800 -0.260 0.000 1.083 36 F CA 1.365 59.280 58.000 -0.142 0.000 1.395 36 F CB 0.373 39.328 39.000 -0.075 0.000 1.056 36 F HN 0.056 nan 8.300 nan 0.000 0.529 37 E N -1.716 118.278 120.200 -0.343 0.000 3.203 37 E HA -0.030 4.320 4.350 -0.000 0.000 0.200 37 E C 1.895 178.052 176.600 -0.738 0.000 1.089 37 E CA 0.086 56.197 56.400 -0.481 0.000 1.430 37 E CB -0.020 29.454 29.700 -0.377 0.000 1.328 37 E HN 0.041 nan 8.360 nan 0.000 0.580 38 E N 1.015 120.699 120.200 -0.859 0.000 2.118 38 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 38 E C 2.117 178.255 176.600 -0.771 0.000 0.992 38 E CA 1.080 56.980 56.400 -0.834 0.000 0.804 38 E CB 0.106 29.100 29.700 -1.176 0.000 0.741 38 E HN 0.091 nan 8.360 nan 0.000 0.458 39 V N 0.064 119.627 119.914 -0.585 0.000 2.484 39 V HA -0.089 4.031 4.120 -0.000 0.000 0.236 39 V C 2.172 178.055 176.094 -0.352 0.000 1.062 39 V CA 0.628 62.730 62.300 -0.332 0.000 1.081 39 V CB -0.318 31.458 31.823 -0.078 0.000 0.751 39 V HN 0.084 nan 8.190 nan 0.000 0.484 40 L N -0.538 120.506 121.223 -0.298 0.000 2.240 40 L HA 0.145 4.485 4.340 -0.000 0.000 0.211 40 L C 0.877 177.645 176.870 -0.170 0.000 1.106 40 L CA 1.009 55.741 54.840 -0.179 0.000 0.793 40 L CB -0.903 41.073 42.059 -0.138 0.000 0.927 40 L HN 0.464 nan 8.230 nan 0.000 0.446 41 H N -1.144 117.777 119.070 -0.249 0.000 2.748 41 H HA -0.151 4.405 4.556 -0.000 0.000 0.322 41 H C 1.269 176.393 175.328 -0.339 0.000 1.208 41 H CA 0.408 56.300 56.048 -0.260 0.000 1.151 41 H CB -1.173 28.483 29.762 -0.176 0.000 1.505 41 H HN 0.184 nan 8.280 nan 0.000 0.429 42 I N -0.593 119.677 120.570 -0.501 0.000 2.353 42 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 42 I C 2.270 178.118 176.117 -0.449 0.000 1.119 42 I CA 1.036 61.918 61.300 -0.697 0.000 1.417 42 I CB -0.754 36.289 38.000 -1.594 0.000 1.078 42 I HN 0.187 nan 8.210 nan 0.000 0.421 43 S N 0.809 116.315 115.700 -0.324 0.000 2.356 43 S HA -0.167 4.302 4.470 -0.000 0.000 0.223 43 S C 1.619 176.168 174.600 -0.086 0.000 1.032 43 S CA 1.331 59.453 58.200 -0.131 0.000 1.005 43 S CB -0.246 62.914 63.200 -0.067 0.000 0.867 43 S HN 0.467 nan 8.310 nan 0.000 0.449 44 D N 1.467 121.820 120.400 -0.079 0.000 2.117 44 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 44 D C 1.695 177.953 176.300 -0.070 0.000 0.987 44 D CA 0.792 54.756 54.000 -0.060 0.000 0.829 44 D CB -0.455 40.309 40.800 -0.060 0.000 0.961 44 D HN 0.317 nan 8.370 nan 0.000 0.460 45 N N 0.814 119.459 118.700 -0.091 0.000 2.149 45 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 45 N C 2.098 177.569 175.510 -0.066 0.000 1.019 45 N CA 0.531 53.530 53.050 -0.085 0.000 0.857 45 N CB -0.055 38.366 38.487 -0.110 0.000 0.997 45 N HN 0.075 nan 8.380 nan 0.000 0.426 46 V N 2.101 121.975 119.914 -0.066 0.000 2.261 46 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 46 V C 2.809 178.889 176.094 -0.022 0.000 1.047 46 V CA 2.494 64.778 62.300 -0.027 0.000 1.015 46 V CB -0.836 30.989 31.823 0.003 0.000 0.642 46 V HN 0.456 nan 8.190 nan 0.000 0.446 47 K N -0.005 120.380 120.400 -0.025 0.000 2.280 47 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 47 K C 2.007 178.592 176.600 -0.024 0.000 1.047 47 K CA 1.667 57.943 56.287 -0.020 0.000 0.942 47 K CB -0.617 31.872 32.500 -0.017 0.000 0.739 47 K HN 0.580 nan 8.250 nan 0.000 0.457 48 K N -0.204 120.178 120.400 -0.031 0.000 2.217 48 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 48 K C 1.573 178.157 176.600 -0.027 0.000 1.051 48 K CA 1.199 57.467 56.287 -0.031 0.000 0.952 48 K CB 0.188 32.665 32.500 -0.038 0.000 0.736 48 K HN 0.329 nan 8.250 nan 0.000 0.453 49 K N 0.344 120.727 120.400 -0.027 0.000 2.358 49 K HA 0.199 4.519 4.320 -0.000 0.000 0.200 49 K C -0.070 176.513 176.600 -0.028 0.000 1.030 49 K CA -0.174 56.097 56.287 -0.026 0.000 1.097 49 K CB 0.551 33.034 32.500 -0.028 0.000 0.862 49 K HN 0.011 nan 8.250 nan 0.000 0.534 50 L N 3.145 124.354 121.223 -0.024 0.000 2.410 50 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 50 L C -2.033 174.825 176.870 -0.021 0.000 1.152 50 L CA -1.758 53.068 54.840 -0.023 0.000 0.855 50 L CB 0.087 42.137 42.059 -0.016 0.000 1.129 50 L HN -0.140 nan 8.230 nan 0.000 0.463 51 P HA 0.084 nan 4.420 nan 0.000 0.269 51 P C -0.290 177.002 177.300 -0.014 0.000 1.217 51 P CA -0.201 62.887 63.100 -0.019 0.000 0.783 51 P CB 0.395 32.081 31.700 -0.022 0.000 0.898 52 E N 0.582 120.775 120.200 -0.012 0.000 2.415 52 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 52 E C 1.333 177.929 176.600 -0.007 0.000 0.995 52 E CA 0.165 56.560 56.400 -0.009 0.000 0.915 52 E CB -0.898 28.797 29.700 -0.008 0.000 0.951 52 E HN 0.876 nan 8.360 nan 0.000 0.449 53 G N 0.759 109.555 108.800 -0.006 0.000 2.241 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 53 G C 0.558 175.456 174.900 -0.004 0.000 0.998 53 G CA 0.144 45.241 45.100 -0.004 0.000 0.621 53 G HN 1.402 nan 8.290 nan 0.000 0.519 54 V N 1.641 121.551 119.914 -0.006 0.000 2.406 54 V HA 0.709 4.829 4.120 -0.000 0.000 0.272 54 V C 0.652 176.743 176.094 -0.005 0.000 1.043 54 V CA 0.551 62.848 62.300 -0.006 0.000 0.915 54 V CB 0.791 32.609 31.823 -0.008 0.000 0.988 54 V HN 0.865 nan 8.190 nan 0.000 0.466 55 K N 4.514 124.912 120.400 -0.004 0.000 2.295 55 K HA 0.902 5.222 4.320 -0.000 0.000 0.239 55 K C -0.611 175.986 176.600 -0.005 0.000 0.991 55 K CA -0.839 55.447 56.287 -0.003 0.000 0.845 55 K CB 2.045 34.544 32.500 -0.002 0.000 1.197 55 K HN 0.740 nan 8.250 nan 0.000 0.441 56 M N 0.873 120.471 119.600 -0.003 0.000 2.598 56 M HA 0.619 5.099 4.480 -0.000 0.000 0.317 56 M C -0.985 175.303 176.300 -0.020 0.000 1.201 56 M CA -0.362 54.934 55.300 -0.007 0.000 0.971 56 M CB 2.267 34.872 32.600 0.009 0.000 1.657 56 M HN 0.689 nan 8.290 nan 0.000 0.470 57 T N 3.029 117.543 114.554 -0.066 0.000 2.916 57 T HA 0.481 4.831 4.350 -0.000 0.000 0.298 57 T C -1.345 173.258 174.700 -0.163 0.000 1.031 57 T CA -0.898 61.128 62.100 -0.123 0.000 0.993 57 T CB 1.624 70.333 68.868 -0.265 0.000 1.045 57 T HN 0.561 nan 8.240 nan 0.000 0.454 58 K N 2.165 122.595 120.400 0.049 0.000 2.376 58 K HA 0.550 4.869 4.320 -0.000 0.000 0.257 58 K C -1.499 175.523 176.600 0.704 0.000 0.939 58 K CA -0.915 55.514 56.287 0.237 0.000 0.809 58 K CB 1.673 34.345 32.500 0.286 0.000 1.121 58 K HN 0.441 nan 8.250 nan 0.000 0.425 59 Y N 1.096 121.611 120.300 0.359 0.000 2.393 59 Y HA 0.224 4.774 4.550 0.000 0.000 0.341 59 Y C 0.336 176.314 175.900 0.131 0.000 0.988 59 Y CA -1.156 57.156 58.100 0.354 0.000 1.078 59 Y CB 1.111 39.602 38.460 0.051 0.000 1.203 59 Y HN 0.494 nan 8.280 nan 0.000 0.453 60 H N 3.146 122.231 119.070 0.026 0.000 2.548 60 H HA 0.497 5.053 4.556 -0.000 0.000 0.331 60 H C -0.634 174.583 175.328 -0.184 0.000 1.093 60 H CA -0.386 55.288 56.048 -0.623 0.000 1.367 60 H CB 1.528 30.900 29.762 -0.650 0.000 1.455 60 H HN 0.584 nan 8.280 nan 0.000 0.519 61 V N 3.007 122.521 119.914 -0.666 0.000 2.863 61 V HA 0.235 4.355 4.120 -0.000 0.000 0.307 61 V C 0.473 176.313 176.094 -0.423 0.000 1.061 61 V CA -0.774 61.292 62.300 -0.391 0.000 1.024 61 V CB 1.623 33.159 31.823 -0.478 0.000 1.049 61 V HN 0.906 nan 8.190 nan 0.000 0.471 62 N N 1.138 119.714 118.700 -0.206 0.000 2.235 62 N HA 0.124 4.864 4.740 -0.000 0.000 0.231 62 N C 0.257 175.735 175.510 -0.054 0.000 1.177 62 N CA -0.132 52.874 53.050 -0.073 0.000 0.874 62 N CB -0.164 38.349 38.487 0.044 0.000 1.097 62 N HN 0.810 nan 8.380 nan 0.000 0.518 63 F N -1.471 118.467 119.950 -0.021 0.000 2.732 63 F HA 0.554 5.080 4.527 -0.000 0.000 0.303 63 F C 0.282 176.044 175.800 -0.062 0.000 1.110 63 F CA -0.930 57.048 58.000 -0.037 0.000 1.355 63 F CB 0.011 38.988 39.000 -0.039 0.000 1.081 63 F HN -0.093 nan 8.300 nan 0.000 0.565 64 M N 0.590 120.065 119.600 -0.208 0.000 2.393 64 M HA 0.545 5.025 4.480 -0.000 0.000 0.299 64 M C 0.680 176.627 176.300 -0.588 0.000 1.103 64 M CA -0.013 55.139 55.300 -0.246 0.000 0.910 64 M CB 2.132 34.609 32.600 -0.205 0.000 1.659 64 M HN 0.316 nan 8.290 nan 0.000 0.445 65 G N 2.164 110.461 108.800 -0.839 0.000 2.157 65 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.248 65 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.248 65 G C 0.515 175.130 174.900 -0.474 0.000 0.979 65 G CA 0.223 44.549 45.100 -1.289 0.000 0.650 65 G HN 1.665 nan 8.290 nan 0.000 0.529 66 G N 0.105 108.756 108.800 -0.248 0.000 2.552 66 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.265 66 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.265 66 G C 0.588 175.474 174.900 -0.024 0.000 1.234 66 G CA 0.886 45.929 45.100 -0.094 0.000 0.944 66 G HN 0.739 nan 8.290 nan 0.000 0.568 67 D N 0.044 120.452 120.400 0.013 0.000 2.218 67 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 67 D C 2.511 178.872 176.300 0.101 0.000 0.976 67 D CA 1.027 55.058 54.000 0.053 0.000 0.853 67 D CB -0.125 40.704 40.800 0.049 0.000 0.939 67 D HN 0.338 nan 8.370 nan 0.000 0.481 68 L N 0.433 121.727 121.223 0.119 0.000 2.083 68 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 68 L C 2.202 179.263 176.870 0.318 0.000 1.083 68 L CA 1.436 56.403 54.840 0.212 0.000 0.752 68 L CB -0.424 41.798 42.059 0.271 0.000 0.899 68 L HN 0.104 nan 8.230 nan 0.000 0.433 69 G N -0.827 108.170 108.800 0.328 0.000 2.408 69 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 69 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 69 G C 1.659 176.727 174.900 0.279 0.000 1.150 69 G CA 0.190 45.576 45.100 0.478 0.000 0.776 69 G HN 0.124 nan 8.290 nan 0.000 0.542 70 K N 0.800 121.300 120.400 0.166 0.000 2.209 70 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 70 K C 1.566 178.238 176.600 0.122 0.000 1.048 70 K CA 1.189 57.544 56.287 0.115 0.000 0.940 70 K CB -0.171 32.372 32.500 0.072 0.000 0.729 70 K HN 0.212 nan 8.250 nan 0.000 0.451 71 D N 0.382 120.888 120.400 0.176 0.000 2.216 71 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 71 D C 2.023 178.463 176.300 0.233 0.000 0.960 71 D CA 0.387 54.536 54.000 0.249 0.000 0.861 71 D CB 0.081 41.056 40.800 0.292 0.000 0.985 71 D HN 0.161 nan 8.370 nan 0.000 0.493 72 L N 0.913 122.225 121.223 0.148 0.000 2.141 72 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 72 L C 2.374 179.231 176.870 -0.021 0.000 1.094 72 L CA 0.997 55.829 54.840 -0.013 0.000 0.763 72 L CB -0.359 41.565 42.059 -0.225 0.000 0.908 72 L HN 0.013 nan 8.230 nan 0.000 0.437 73 T N -1.446 113.166 114.554 0.096 0.000 2.821 73 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 73 T C 1.799 176.594 174.700 0.159 0.000 1.046 73 T CA 1.232 63.460 62.100 0.213 0.000 1.139 73 T CB -0.059 68.944 68.868 0.224 0.000 0.871 73 T HN 0.356 nan 8.240 nan 0.000 0.454 74 Q N 0.243 120.069 119.800 0.043 0.000 2.187 74 Q HA 0.089 4.429 4.340 -0.000 0.000 0.199 74 Q C 2.419 178.399 176.000 -0.033 0.000 0.957 74 Q CA 0.936 56.644 55.803 -0.159 0.000 0.857 74 Q CB -0.168 28.257 28.738 -0.522 0.000 0.929 74 Q HN 0.530 nan 8.270 nan 0.000 0.453 75 A N 0.397 123.357 122.820 0.233 0.000 1.968 75 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 75 A C 1.738 179.604 177.584 0.470 0.000 1.169 75 A CA 0.719 52.955 52.037 0.333 0.000 0.638 75 A CB -1.088 18.090 19.000 0.295 0.000 0.812 75 A HN 0.784 nan 8.150 nan 0.000 0.446 76 W N 0.511 121.943 121.300 0.220 0.000 2.436 76 W HA -0.072 4.588 4.660 -0.000 0.000 0.284 76 W C 2.116 178.770 176.519 0.225 0.000 1.225 76 W CA 1.042 58.563 57.345 0.293 0.000 1.271 76 W CB 0.068 29.693 29.460 0.274 0.000 1.114 76 W HN 0.430 nan 8.180 nan 0.000 0.559 77 A N 0.094 122.974 122.820 0.100 0.000 1.930 77 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 77 A C 1.948 179.487 177.584 -0.075 0.000 1.175 77 A CA 1.734 53.727 52.037 -0.073 0.000 0.627 77 A CB -1.030 17.913 19.000 -0.096 0.000 0.815 77 A HN 0.110 nan 8.150 nan 0.000 0.443 78 V N -0.038 119.879 119.914 0.005 0.000 2.343 78 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 78 V C 3.040 179.228 176.094 0.157 0.000 1.051 78 V CA 1.830 64.155 62.300 0.042 0.000 1.036 78 V CB -1.228 30.584 31.823 -0.019 0.000 0.654 78 V HN 0.604 nan 8.190 nan 0.000 0.451 79 A N -0.381 122.579 122.820 0.234 0.000 1.883 79 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 79 A C 2.251 179.736 177.584 -0.164 0.000 1.186 79 A CA 2.313 54.392 52.037 0.070 0.000 0.624 79 A CB -0.468 18.497 19.000 -0.058 0.000 0.822 79 A HN 0.494 nan 8.150 nan 0.000 0.444 80 M N -0.761 118.649 119.600 -0.316 0.000 2.175 80 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 80 M C 2.548 178.781 176.300 -0.113 0.000 1.063 80 M CA 1.187 56.332 55.300 -0.258 0.000 1.119 80 M CB -0.435 31.994 32.600 -0.284 0.000 1.377 80 M HN 0.493 nan 8.290 nan 0.000 0.415 81 A N 0.802 123.574 122.820 -0.080 0.000 1.858 81 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 81 A C 1.989 179.566 177.584 -0.013 0.000 1.190 81 A CA 1.459 53.474 52.037 -0.038 0.000 0.617 81 A CB -0.916 18.063 19.000 -0.035 0.000 0.827 81 A HN 0.489 nan 8.150 nan 0.000 0.443 82 L N -0.973 120.256 121.223 0.011 0.000 2.554 82 L HA 0.187 4.527 4.340 -0.000 0.000 0.226 82 L C 1.437 178.311 176.870 0.008 0.000 1.137 82 L CA 0.381 55.239 54.840 0.031 0.000 0.863 82 L CB -0.546 41.564 42.059 0.084 0.000 0.985 82 L HN 0.596 nan 8.230 nan 0.000 0.451 83 G N 1.288 110.074 108.800 -0.023 0.000 2.324 83 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 83 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 83 G C 0.349 175.230 174.900 -0.032 0.000 1.079 83 G CA 0.350 45.428 45.100 -0.036 0.000 1.026 83 G HN 0.359 nan 8.290 nan 0.000 0.506 84 V N -3.367 116.518 119.914 -0.049 0.000 2.909 84 V HA 0.501 4.621 4.120 -0.000 0.000 0.362 84 V C 1.446 177.504 176.094 -0.060 0.000 1.356 84 V CA 0.632 62.903 62.300 -0.048 0.000 1.195 84 V CB 0.358 32.151 31.823 -0.050 0.000 1.256 84 V HN 0.237 nan 8.190 nan 0.000 0.567 85 E N 0.992 121.151 120.200 -0.068 0.000 2.049 85 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 85 E C 1.607 178.301 176.600 0.157 0.000 1.007 85 E CA 2.190 58.598 56.400 0.014 0.000 0.809 85 E CB -0.189 29.509 29.700 -0.004 0.000 0.749 85 E HN 0.622 nan 8.360 nan 0.000 0.450 86 D N -0.121 120.332 120.400 0.088 0.000 2.378 86 D HA -0.089 4.551 4.640 -0.000 0.000 0.222 86 D C 1.096 177.426 176.300 0.049 0.000 0.980 86 D CA 0.718 54.766 54.000 0.079 0.000 0.907 86 D CB 0.112 40.939 40.800 0.045 0.000 0.899 86 D HN 0.210 nan 8.370 nan 0.000 0.527 87 K N -0.149 120.261 120.400 0.016 0.000 2.354 87 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 87 K C 1.863 178.426 176.600 -0.062 0.000 1.045 87 K CA 0.195 56.466 56.287 -0.026 0.000 1.026 87 K CB 1.078 33.545 32.500 -0.055 0.000 0.866 87 K HN 0.041 nan 8.250 nan 0.000 0.530 88 V N -3.547 116.334 119.914 -0.055 0.000 3.572 88 V HA 0.075 4.195 4.120 -0.000 0.000 0.260 88 V C 1.722 177.856 176.094 0.067 0.000 1.324 88 V CA 0.209 62.440 62.300 -0.114 0.000 1.068 88 V CB 0.201 31.764 31.823 -0.433 0.000 0.837 88 V HN -0.050 nan 8.190 nan 0.000 0.450 89 T N 2.316 117.014 114.554 0.241 0.000 2.597 89 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 89 T C 1.949 176.863 174.700 0.357 0.000 1.053 89 T CA 2.643 64.961 62.100 0.363 0.000 1.165 89 T CB -0.489 68.567 68.868 0.313 0.000 0.863 89 T HN 0.379 nan 8.240 nan 0.000 0.427 90 V N 3.087 123.141 119.914 0.232 0.000 2.233 90 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 90 V C -0.153 176.040 176.094 0.164 0.000 1.050 90 V CA 2.060 64.476 62.300 0.193 0.000 1.010 90 V CB -1.887 29.996 31.823 0.100 0.000 0.637 90 V HN 0.457 nan 8.190 nan 0.000 0.444 91 P HA -0.138 nan 4.420 nan 0.000 0.220 91 P C 1.839 179.136 177.300 -0.005 0.000 1.148 91 P CA 1.499 64.621 63.100 0.036 0.000 0.803 91 P CB -0.005 31.691 31.700 -0.006 0.000 0.782 92 L N -2.478 118.692 121.223 -0.088 0.000 2.131 92 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 92 L C 2.681 179.416 176.870 -0.226 0.000 1.087 92 L CA 1.066 55.684 54.840 -0.369 0.000 0.767 92 L CB -0.876 40.607 42.059 -0.960 0.000 0.917 92 L HN -0.153 nan 8.230 nan 0.000 0.441 93 F N 0.829 120.840 119.950 0.102 0.000 2.134 93 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 93 F C 2.686 178.638 175.800 0.253 0.000 1.097 93 F CA 1.244 59.419 58.000 0.292 0.000 1.264 93 F CB -0.175 38.923 39.000 0.162 0.000 1.001 93 F HN 0.063 nan 8.300 nan 0.000 0.479 94 E N -0.409 120.011 120.200 0.367 0.000 2.028 94 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 94 E C 2.635 179.334 176.600 0.164 0.000 0.984 94 E CA 1.185 57.756 56.400 0.285 0.000 0.800 94 E CB -1.314 28.498 29.700 0.188 0.000 0.758 94 E HN 0.382 nan 8.360 nan 0.000 0.448 95 G N 1.123 109.972 108.800 0.082 0.000 2.462 95 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 95 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 95 G C 1.750 176.659 174.900 0.014 0.000 1.121 95 G CA 1.048 46.163 45.100 0.025 0.000 0.758 95 G HN 0.172 nan 8.290 nan 0.000 0.559 96 V N -0.392 119.529 119.914 0.012 0.000 2.374 96 V HA -0.054 4.066 4.120 -0.000 0.000 0.241 96 V C 2.666 178.805 176.094 0.075 0.000 1.034 96 V CA 1.724 64.018 62.300 -0.010 0.000 1.037 96 V CB -0.288 31.438 31.823 -0.161 0.000 0.682 96 V HN 0.341 nan 8.190 nan 0.000 0.463 97 Q N 0.046 119.935 119.800 0.150 0.000 2.226 97 Q HA 0.035 4.375 4.340 -0.000 0.000 0.199 97 Q C 2.323 178.346 176.000 0.037 0.000 0.945 97 Q CA 1.246 57.119 55.803 0.116 0.000 0.861 97 Q CB -0.082 28.751 28.738 0.159 0.000 0.953 97 Q HN 0.666 nan 8.270 nan 0.000 0.490 98 K N 1.142 121.593 120.400 0.085 0.000 2.015 98 K HA -0.074 4.246 4.320 -0.000 0.000 0.215 98 K C 2.104 178.728 176.600 0.040 0.000 1.027 98 K CA 1.695 58.008 56.287 0.043 0.000 0.960 98 K CB -1.873 30.703 32.500 0.127 0.000 0.798 98 K HN 0.370 nan 8.250 nan 0.000 0.447 99 T N -1.434 113.154 114.554 0.057 0.000 2.881 99 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 99 T C 0.773 175.492 174.700 0.032 0.000 1.068 99 T CA 1.404 63.527 62.100 0.038 0.000 1.131 99 T CB -0.415 68.475 68.868 0.038 0.000 0.871 99 T HN 0.595 nan 8.240 nan 0.000 0.479 100 Q N 0.708 120.532 119.800 0.039 0.000 2.470 100 Q HA -0.182 4.158 4.340 -0.000 0.000 0.294 100 Q C 1.026 177.042 176.000 0.026 0.000 1.356 100 Q CA 0.775 56.600 55.803 0.037 0.000 0.805 100 Q CB -2.370 26.390 28.738 0.037 0.000 1.157 100 Q HN 0.915 nan 8.270 nan 0.000 0.431 101 T N -3.382 111.183 114.554 0.018 0.000 3.010 101 T HA 0.171 4.521 4.350 -0.000 0.000 0.252 101 T C 0.892 175.590 174.700 -0.003 0.000 1.047 101 T CA 0.110 62.214 62.100 0.006 0.000 1.140 101 T CB 0.177 69.045 68.868 0.001 0.000 0.885 101 T HN 0.362 nan 8.240 nan 0.000 0.464 102 I N 2.573 123.136 120.570 -0.011 0.000 2.494 102 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 102 I C 1.227 177.347 176.117 0.006 0.000 1.106 102 I CA -0.026 61.258 61.300 -0.027 0.000 1.369 102 I CB 0.506 38.463 38.000 -0.072 0.000 1.410 102 I HN 0.201 nan 8.210 nan 0.000 0.523 103 R N 3.398 123.905 120.500 0.011 0.000 2.521 103 R HA 0.194 4.534 4.340 -0.000 0.000 0.289 103 R C -0.126 176.198 176.300 0.040 0.000 0.936 103 R CA -0.026 56.097 56.100 0.039 0.000 1.089 103 R CB 0.696 31.013 30.300 0.029 0.000 1.348 103 R HN 0.751 nan 8.270 nan 0.000 0.536 104 S N -2.020 113.688 115.700 0.013 0.000 2.636 104 S HA 0.486 4.956 4.470 -0.000 0.000 0.268 104 S C 0.508 175.091 174.600 -0.029 0.000 1.159 104 S CA -0.423 57.782 58.200 0.008 0.000 0.815 104 S CB 1.257 64.454 63.200 -0.006 0.000 1.130 104 S HN -0.044 nan 8.310 nan 0.000 0.471 105 A N 1.667 124.465 122.820 -0.036 0.000 1.940 105 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 105 A C 2.369 179.832 177.584 -0.203 0.000 1.176 105 A CA 2.609 54.577 52.037 -0.115 0.000 0.631 105 A CB -1.707 17.216 19.000 -0.128 0.000 0.814 105 A HN 1.694 nan 8.150 nan 0.000 0.446 106 S N 0.246 115.852 115.700 -0.158 0.000 2.370 106 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 106 S C 1.477 175.978 174.600 -0.165 0.000 1.033 106 S CA 1.505 59.602 58.200 -0.171 0.000 1.011 106 S CB -0.585 62.546 63.200 -0.114 0.000 0.852 106 S HN 0.583 nan 8.310 nan 0.000 0.457 107 D N 1.715 122.045 120.400 -0.117 0.000 2.144 107 D HA 0.035 4.675 4.640 -0.000 0.000 0.200 107 D C 2.016 178.249 176.300 -0.111 0.000 0.978 107 D CA 1.228 55.171 54.000 -0.095 0.000 0.833 107 D CB -0.273 40.492 40.800 -0.059 0.000 0.961 107 D HN 0.482 nan 8.370 nan 0.000 0.470 108 I N 0.808 121.301 120.570 -0.128 0.000 2.226 108 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 108 I C 2.693 178.692 176.117 -0.197 0.000 1.100 108 I CA 0.730 61.967 61.300 -0.105 0.000 1.374 108 I CB -0.244 37.698 38.000 -0.098 0.000 1.057 108 I HN -0.107 nan 8.210 nan 0.000 0.413 109 R N 1.205 121.444 120.500 -0.436 0.000 2.091 109 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 109 R C 1.824 177.852 176.300 -0.454 0.000 1.136 109 R CA 2.056 57.665 56.100 -0.819 0.000 0.959 109 R CB -0.212 29.636 30.300 -0.754 0.000 0.856 109 R HN 0.345 nan 8.270 nan 0.000 0.437 110 D N -0.195 120.057 120.400 -0.247 0.000 2.144 110 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 110 D C 1.945 178.205 176.300 -0.067 0.000 0.984 110 D CA 1.178 55.094 54.000 -0.140 0.000 0.834 110 D CB -0.101 40.638 40.800 -0.103 0.000 0.955 110 D HN 0.136 nan 8.370 nan 0.000 0.465 111 V N 0.845 120.747 119.914 -0.020 0.000 2.295 111 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 111 V C 2.223 178.352 176.094 0.058 0.000 1.049 111 V CA 1.298 63.614 62.300 0.025 0.000 1.024 111 V CB -0.597 31.253 31.823 0.045 0.000 0.648 111 V HN 0.030 nan 8.190 nan 0.000 0.447 112 F N -0.182 119.684 119.950 -0.141 0.000 2.171 112 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 112 F C 2.179 177.933 175.800 -0.077 0.000 1.090 112 F CA 1.356 59.310 58.000 -0.077 0.000 1.293 112 F CB -0.615 38.342 39.000 -0.072 0.000 1.013 112 F HN 0.074 nan 8.300 nan 0.000 0.486 113 I N -0.281 120.317 120.570 0.046 0.000 2.202 113 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 113 I C 2.134 178.250 176.117 -0.001 0.000 1.091 113 I CA 1.187 62.488 61.300 0.001 0.000 1.368 113 I CB -0.539 37.426 38.000 -0.058 0.000 1.058 113 I HN 0.132 nan 8.210 nan 0.000 0.410 114 N N 1.079 119.771 118.700 -0.013 0.000 2.289 114 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 114 N C 1.832 177.332 175.510 -0.017 0.000 1.016 114 N CA 1.419 54.459 53.050 -0.016 0.000 0.872 114 N CB -0.055 38.419 38.487 -0.021 0.000 0.973 114 N HN 0.363 nan 8.380 nan 0.000 0.433 115 A N -0.028 122.777 122.820 -0.025 0.000 1.929 115 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 115 A C 1.747 179.320 177.584 -0.017 0.000 1.176 115 A CA 1.904 53.917 52.037 -0.040 0.000 0.628 115 A CB -0.147 18.793 19.000 -0.099 0.000 0.816 115 A HN 0.375 nan 8.150 nan 0.000 0.444 116 G N -2.101 106.701 108.800 0.003 0.000 3.254 116 G HA2 0.016 3.976 3.960 -0.000 0.000 0.219 116 G HA3 0.016 3.976 3.960 -0.000 0.000 0.219 116 G C 0.075 174.999 174.900 0.040 0.000 0.964 116 G CA -0.126 44.983 45.100 0.016 0.000 0.823 116 G HN 0.283 nan 8.290 nan 0.000 0.579 117 I N 2.293 122.905 120.570 0.071 0.000 2.441 117 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 117 I C 0.682 176.863 176.117 0.107 0.000 1.049 117 I CA -0.339 61.035 61.300 0.123 0.000 1.381 117 I CB 1.046 39.191 38.000 0.241 0.000 1.409 117 I HN -0.075 nan 8.210 nan 0.000 0.523 118 K N 3.839 124.297 120.400 0.098 0.000 2.258 118 K HA 0.150 4.470 4.320 -0.000 0.000 0.264 118 K C 1.238 177.897 176.600 0.097 0.000 1.007 118 K CA 0.023 56.354 56.287 0.074 0.000 0.941 118 K CB 0.771 33.307 32.500 0.060 0.000 0.966 118 K HN 0.837 nan 8.250 nan 0.000 0.480 119 G N 1.526 110.358 108.800 0.054 0.000 2.421 119 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.216 119 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.216 119 G C 1.632 176.592 174.900 0.101 0.000 1.171 119 G CA 1.273 46.403 45.100 0.050 0.000 0.775 119 G HN 0.763 nan 8.290 nan 0.000 0.543 120 E N 0.649 120.892 120.200 0.072 0.000 2.110 120 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 120 E C 2.131 178.784 176.600 0.088 0.000 0.988 120 E CA 1.622 58.064 56.400 0.069 0.000 0.804 120 E CB -0.653 29.075 29.700 0.047 0.000 0.745 120 E HN 0.712 nan 8.360 nan 0.000 0.458 121 E N -1.650 118.610 120.200 0.101 0.000 2.106 121 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 121 E C 1.976 178.657 176.600 0.136 0.000 0.984 121 E CA 1.108 57.571 56.400 0.105 0.000 0.806 121 E CB -0.262 29.501 29.700 0.106 0.000 0.750 121 E HN 0.709 nan 8.360 nan 0.000 0.458 122 Y N 1.788 122.116 120.300 0.047 0.000 2.133 122 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 122 Y C 1.888 177.819 175.900 0.051 0.000 1.134 122 Y CA 2.080 60.203 58.100 0.038 0.000 1.133 122 Y CB -0.125 38.321 38.460 -0.024 0.000 0.987 122 Y HN 0.043 nan 8.280 nan 0.000 0.502 123 D N 0.352 120.851 120.400 0.165 0.000 2.123 123 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 123 D C 2.247 178.593 176.300 0.076 0.000 0.992 123 D CA 1.476 55.533 54.000 0.096 0.000 0.833 123 D CB -0.588 40.266 40.800 0.090 0.000 0.954 123 D HN 0.511 nan 8.370 nan 0.000 0.455 124 A N 1.299 124.154 122.820 0.058 0.000 1.877 124 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 124 A C 2.371 179.967 177.584 0.019 0.000 1.186 124 A CA 2.355 54.418 52.037 0.044 0.000 0.620 124 A CB -0.727 18.299 19.000 0.043 0.000 0.822 124 A HN 0.252 nan 8.150 nan 0.000 0.443 125 A N -1.468 121.347 122.820 -0.008 0.000 1.898 125 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 125 A C 2.101 179.630 177.584 -0.091 0.000 1.181 125 A CA 1.296 53.304 52.037 -0.048 0.000 0.620 125 A CB -0.982 17.983 19.000 -0.057 0.000 0.819 125 A HN 0.851 nan 8.150 nan 0.000 0.442 126 W N 1.188 122.272 121.300 -0.360 0.000 2.331 126 W HA -0.164 4.496 4.660 -0.000 0.000 0.291 126 W C 0.771 177.155 176.519 -0.226 0.000 1.214 126 W CA 1.877 58.993 57.345 -0.381 0.000 1.228 126 W CB -0.159 29.023 29.460 -0.462 0.000 1.135 126 W HN 0.442 nan 8.180 nan 0.000 0.537 127 N N 0.479 119.144 118.700 -0.058 0.000 2.205 127 N HA -0.048 4.692 4.740 -0.000 0.000 0.201 127 N C 0.518 175.930 175.510 -0.164 0.000 1.128 127 N CA 0.524 53.496 53.050 -0.131 0.000 0.867 127 N CB 0.445 38.930 38.487 -0.005 0.000 0.996 127 N HN -0.069 nan 8.380 nan 0.000 0.503 128 S N -0.320 115.308 115.700 -0.120 0.000 2.600 128 S HA 0.199 4.669 4.470 -0.000 0.000 0.265 128 S C 0.979 175.513 174.600 -0.110 0.000 1.325 128 S CA -0.472 57.700 58.200 -0.048 0.000 1.002 128 S CB 0.449 63.650 63.200 0.001 0.000 0.921 128 S HN 0.013 nan 8.310 nan 0.000 0.554 129 F N 0.435 120.343 119.950 -0.071 0.000 2.325 129 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 129 F C 2.374 178.129 175.800 -0.075 0.000 1.090 129 F CA 0.608 58.566 58.000 -0.071 0.000 1.392 129 F CB -0.458 38.512 39.000 -0.050 0.000 1.053 129 F HN 0.398 nan 8.300 nan 0.000 0.521 130 V N -1.016 118.957 119.914 0.098 0.000 2.407 130 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 130 V C 2.235 178.305 176.094 -0.040 0.000 1.055 130 V CA 1.428 63.744 62.300 0.027 0.000 1.049 130 V CB -0.748 31.083 31.823 0.013 0.000 0.662 130 V HN 0.144 nan 8.190 nan 0.000 0.455 131 V N 0.231 120.090 119.914 -0.090 0.000 2.427 131 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 131 V C 2.944 178.925 176.094 -0.188 0.000 1.051 131 V CA 2.392 64.595 62.300 -0.161 0.000 1.048 131 V CB -1.001 30.679 31.823 -0.238 0.000 0.666 131 V HN 0.681 nan 8.190 nan 0.000 0.456 132 K N -0.213 120.067 120.400 -0.200 0.000 2.026 132 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 132 K C 2.267 178.795 176.600 -0.119 0.000 1.048 132 K CA 2.047 58.210 56.287 -0.207 0.000 0.929 132 K CB -1.274 31.055 32.500 -0.286 0.000 0.713 132 K HN 0.532 nan 8.250 nan 0.000 0.439 133 S N 0.753 116.418 115.700 -0.057 0.000 2.370 133 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 133 S C 2.057 176.616 174.600 -0.069 0.000 1.033 133 S CA 1.409 59.591 58.200 -0.030 0.000 1.011 133 S CB -0.246 62.958 63.200 0.006 0.000 0.852 133 S HN 0.354 nan 8.310 nan 0.000 0.457 134 L N 1.162 122.329 121.223 -0.094 0.000 2.056 134 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 134 L C 2.362 179.136 176.870 -0.160 0.000 1.078 134 L CA 1.186 55.945 54.840 -0.134 0.000 0.749 134 L CB -1.065 40.919 42.059 -0.125 0.000 0.901 134 L HN 0.154 nan 8.230 nan 0.000 0.433 135 V N -0.394 119.436 119.914 -0.139 0.000 2.343 135 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 135 V C 2.650 178.686 176.094 -0.097 0.000 1.051 135 V CA 1.704 63.932 62.300 -0.119 0.000 1.036 135 V CB -1.240 30.495 31.823 -0.147 0.000 0.654 135 V HN 0.490 nan 8.190 nan 0.000 0.451 136 A N -1.253 121.513 122.820 -0.091 0.000 1.929 136 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 136 A C 2.226 179.774 177.584 -0.061 0.000 1.176 136 A CA 1.655 53.655 52.037 -0.061 0.000 0.628 136 A CB -0.443 18.529 19.000 -0.048 0.000 0.816 136 A HN 0.569 nan 8.150 nan 0.000 0.444 137 Q N -0.606 119.137 119.800 -0.095 0.000 2.084 137 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 137 Q C 2.290 178.183 176.000 -0.179 0.000 0.978 137 Q CA 1.793 57.531 55.803 -0.109 0.000 0.844 137 Q CB -0.117 28.541 28.738 -0.134 0.000 0.898 137 Q HN 0.793 nan 8.270 nan 0.000 0.426 138 Q N -0.099 119.513 119.800 -0.314 0.000 2.079 138 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 138 Q C 1.865 177.881 176.000 0.026 0.000 0.974 138 Q CA 1.262 56.867 55.803 -0.330 0.000 0.840 138 Q CB 0.034 28.602 28.738 -0.283 0.000 0.898 138 Q HN 0.433 nan 8.270 nan 0.000 0.430 139 E N 0.586 120.792 120.200 0.009 0.000 2.106 139 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 139 E C 2.011 178.645 176.600 0.056 0.000 0.984 139 E CA 0.509 56.939 56.400 0.049 0.000 0.806 139 E CB 0.066 29.777 29.700 0.019 0.000 0.750 139 E HN 0.102 nan 8.360 nan 0.000 0.458 140 K N 0.981 121.404 120.400 0.038 0.000 2.025 140 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 140 K C 2.103 178.752 176.600 0.082 0.000 1.049 140 K CA 1.127 57.439 56.287 0.042 0.000 0.933 140 K CB -0.168 32.348 32.500 0.026 0.000 0.714 140 K HN 0.064 nan 8.250 nan 0.000 0.438 141 A N 1.121 124.035 122.820 0.156 0.000 1.902 141 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 141 A C 2.376 180.126 177.584 0.277 0.000 1.181 141 A CA 2.219 54.422 52.037 0.278 0.000 0.623 141 A CB -0.724 18.577 19.000 0.502 0.000 0.818 141 A HN 0.408 nan 8.150 nan 0.000 0.443 142 A N -0.126 122.850 122.820 0.260 0.000 1.883 142 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 142 A C 2.519 180.025 177.584 -0.131 0.000 1.186 142 A CA 2.369 54.347 52.037 -0.098 0.000 0.624 142 A CB -1.096 17.896 19.000 -0.012 0.000 0.822 142 A HN 1.143 nan 8.150 nan 0.000 0.444 143 A N -0.411 122.390 122.820 -0.033 0.000 1.969 143 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 143 A C 1.692 179.247 177.584 -0.049 0.000 1.169 143 A CA 1.797 53.810 52.037 -0.040 0.000 0.635 143 A CB -0.552 18.441 19.000 -0.012 0.000 0.810 143 A HN 0.452 nan 8.150 nan 0.000 0.445 144 D N -0.280 120.099 120.400 -0.035 0.000 2.144 144 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 144 D C 1.836 178.082 176.300 -0.090 0.000 0.984 144 D CA 1.828 55.803 54.000 -0.042 0.000 0.834 144 D CB -0.214 40.578 40.800 -0.012 0.000 0.955 144 D HN 0.478 nan 8.370 nan 0.000 0.465 145 V N -3.648 116.164 119.914 -0.170 0.000 3.514 145 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 145 V C 0.940 176.966 176.094 -0.113 0.000 1.346 145 V CA 0.759 62.910 62.300 -0.248 0.000 1.156 145 V CB -0.911 30.477 31.823 -0.725 0.000 1.029 145 V HN 0.238 nan 8.190 nan 0.000 0.428 146 Q N -0.794 118.953 119.800 -0.087 0.000 2.453 146 Q HA -0.242 4.098 4.340 -0.000 0.000 0.294 146 Q C 0.031 176.001 176.000 -0.050 0.000 1.295 146 Q CA 1.424 57.195 55.803 -0.053 0.000 0.853 146 Q CB -2.937 25.789 28.738 -0.019 0.000 1.193 146 Q HN 1.227 nan 8.270 nan 0.000 0.461 147 L N 0.413 121.573 121.223 -0.105 0.000 2.513 147 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 147 L C 1.384 178.182 176.870 -0.119 0.000 1.187 147 L CA 0.485 55.265 54.840 -0.099 0.000 0.895 147 L CB 0.863 42.751 42.059 -0.285 0.000 1.147 147 L HN 0.468 nan 8.230 nan 0.000 0.483 148 R N 3.577 124.020 120.500 -0.095 0.000 2.142 148 R HA 0.447 4.787 4.340 -0.000 0.000 0.204 148 R C 0.416 176.569 176.300 -0.245 0.000 1.059 148 R CA 0.599 56.594 56.100 -0.175 0.000 1.055 148 R CB -0.003 30.235 30.300 -0.105 0.000 0.976 148 R HN 0.755 nan 8.270 nan 0.000 0.483 149 G N 0.349 109.109 108.800 -0.067 0.000 2.704 149 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 149 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 149 G C -1.060 173.948 174.900 0.179 0.000 1.421 149 G CA -0.414 44.727 45.100 0.069 0.000 0.870 149 G HN 0.008 nan 8.290 nan 0.000 0.492 150 V N -1.296 118.790 119.914 0.287 0.000 2.881 150 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 150 V C -2.118 174.062 176.094 0.144 0.000 1.070 150 V CA -2.155 60.258 62.300 0.188 0.000 0.976 150 V CB 1.809 33.731 31.823 0.166 0.000 1.038 150 V HN 0.724 nan 8.190 nan 0.000 0.446 151 P HA 0.688 nan 4.420 nan 0.000 0.275 151 P C -0.644 176.591 177.300 -0.109 0.000 1.266 151 P CA -0.230 62.786 63.100 -0.139 0.000 0.793 151 P CB 1.479 32.806 31.700 -0.622 0.000 1.074 152 A N 0.210 122.997 122.820 -0.055 0.000 2.585 152 A HA 0.577 4.897 4.320 -0.000 0.000 0.299 152 A C -1.314 176.339 177.584 0.114 0.000 1.047 152 A CA -0.548 51.493 52.037 0.007 0.000 0.723 152 A CB 0.907 19.939 19.000 0.054 0.000 1.275 152 A HN 0.543 nan 8.150 nan 0.000 0.408 153 M N 1.479 121.076 119.600 -0.006 0.000 2.530 153 M HA 0.834 5.314 4.480 -0.000 0.000 0.307 153 M C -1.962 174.243 176.300 -0.159 0.000 1.161 153 M CA -0.528 54.834 55.300 0.103 0.000 0.903 153 M CB 1.606 34.368 32.600 0.270 0.000 1.711 153 M HN 0.661 nan 8.290 nan 0.000 0.451 154 F N 2.056 122.114 119.950 0.181 0.000 2.551 154 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 154 F C -0.661 175.194 175.800 0.092 0.000 1.089 154 F CA -0.837 57.254 58.000 0.151 0.000 0.915 154 F CB 1.980 41.088 39.000 0.179 0.000 1.186 154 F HN 0.118 nan 8.300 nan 0.000 0.456 155 V N 2.823 122.895 119.914 0.264 0.000 2.448 155 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 155 V C -0.085 176.068 176.094 0.100 0.000 1.025 155 V CA -1.153 61.240 62.300 0.155 0.000 0.859 155 V CB 1.416 33.315 31.823 0.127 0.000 0.988 155 V HN 0.868 nan 8.190 nan 0.000 0.431 156 N N 3.286 122.015 118.700 0.049 0.000 2.681 156 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 156 N C 1.153 176.635 175.510 -0.046 0.000 1.133 156 N CA 1.451 54.493 53.050 -0.012 0.000 0.732 156 N CB -0.975 37.487 38.487 -0.042 0.000 1.107 156 N HN 1.602 nan 8.380 nan 0.000 0.559 157 G N -1.677 107.129 108.800 0.009 0.000 2.305 157 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.287 157 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.287 157 G C 0.755 175.618 174.900 -0.061 0.000 1.036 157 G CA 1.952 47.046 45.100 -0.011 0.000 0.887 157 G HN 1.079 nan 8.290 nan 0.000 0.505 158 K N -2.224 118.109 120.400 -0.111 0.000 2.705 158 K HA 0.530 4.850 4.320 -0.000 0.000 0.197 158 K C 0.252 176.747 176.600 -0.174 0.000 1.624 158 K CA 0.886 57.017 56.287 -0.260 0.000 1.197 158 K CB 0.602 32.752 32.500 -0.582 0.000 1.603 158 K HN 0.594 nan 8.250 nan 0.000 0.597 159 Y N 1.465 121.878 120.300 0.187 0.000 2.352 159 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 159 Y C 0.207 176.233 175.900 0.210 0.000 0.992 159 Y CA -1.693 56.526 58.100 0.199 0.000 1.100 159 Y CB 1.980 40.482 38.460 0.071 0.000 1.192 159 Y HN 0.335 nan 8.280 nan 0.000 0.458 160 Q N 3.261 123.262 119.800 0.335 0.000 2.316 160 Q HA 0.429 4.769 4.340 -0.000 0.000 0.264 160 Q C -1.300 174.702 176.000 0.003 0.000 0.987 160 Q CA -0.853 54.958 55.803 0.013 0.000 0.852 160 Q CB 1.206 29.924 28.738 -0.034 0.000 1.287 160 Q HN 0.614 nan 8.270 nan 0.000 0.448 161 L N 3.568 124.714 121.223 -0.130 0.000 2.453 161 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 161 L C -0.095 176.737 176.870 -0.064 0.000 1.182 161 L CA 0.473 55.238 54.840 -0.125 0.000 0.858 161 L CB 0.370 42.292 42.059 -0.227 0.000 1.120 161 L HN 0.715 nan 8.230 nan 0.000 0.474 162 N N 5.633 124.316 118.700 -0.028 0.000 2.626 162 N HA 0.293 5.033 4.740 -0.000 0.000 0.242 162 N C -1.700 173.864 175.510 0.091 0.000 1.005 162 N CA -1.707 51.361 53.050 0.031 0.000 0.905 162 N CB 1.507 40.011 38.487 0.027 0.000 1.128 162 N HN 0.243 nan 8.380 nan 0.000 0.512 163 P HA -0.193 nan 4.420 nan 0.000 0.213 163 P C 0.997 178.489 177.300 0.320 0.000 1.170 163 P CA 1.263 64.635 63.100 0.453 0.000 0.893 163 P CB 0.239 32.275 31.700 0.561 0.000 0.784 164 Q N 0.849 120.734 119.800 0.141 0.000 2.439 164 Q HA -0.048 4.292 4.340 -0.000 0.000 0.211 164 Q C 1.765 177.803 176.000 0.063 0.000 0.978 164 Q CA 2.083 57.917 55.803 0.052 0.000 0.897 164 Q CB -1.699 27.042 28.738 0.006 0.000 0.956 164 Q HN 0.250 nan 8.270 nan 0.000 0.483 165 G N 0.342 109.194 108.800 0.086 0.000 3.181 165 G HA2 0.313 4.273 3.960 -0.000 0.000 0.219 165 G HA3 0.313 4.273 3.960 -0.000 0.000 0.219 165 G C 0.225 175.180 174.900 0.092 0.000 1.182 165 G CA -0.342 44.795 45.100 0.062 0.000 0.791 165 G HN 0.231 nan 8.290 nan 0.000 0.537 166 M N -0.267 119.430 119.600 0.161 0.000 2.716 166 M HA 0.396 4.876 4.480 -0.000 0.000 0.307 166 M C 0.043 176.472 176.300 0.215 0.000 1.223 166 M CA -0.644 54.782 55.300 0.210 0.000 0.871 166 M CB 1.647 34.444 32.600 0.327 0.000 1.739 166 M HN 0.087 nan 8.290 nan 0.000 0.475 167 D N 0.416 120.936 120.400 0.200 0.000 2.487 167 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 167 D C 0.563 176.983 176.300 0.201 0.000 1.154 167 D CA 0.162 54.257 54.000 0.157 0.000 0.876 167 D CB -0.097 40.778 40.800 0.125 0.000 1.161 167 D HN 0.766 nan 8.370 nan 0.000 0.478 168 T N -2.192 112.400 114.554 0.063 0.000 3.339 168 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 168 T C 1.800 176.487 174.700 -0.023 0.000 1.012 168 T CA 0.565 62.638 62.100 -0.045 0.000 0.937 168 T CB 0.385 69.131 68.868 -0.204 0.000 1.164 168 T HN 0.621 nan 8.240 nan 0.000 0.509 169 S N 2.452 118.165 115.700 0.023 0.000 2.311 169 S HA 0.137 4.607 4.470 -0.000 0.000 0.209 169 S C 1.110 175.725 174.600 0.025 0.000 1.029 169 S CA 0.308 58.517 58.200 0.016 0.000 0.968 169 S CB -0.229 62.985 63.200 0.023 0.000 0.946 169 S HN 0.484 nan 8.310 nan 0.000 0.450 170 N N 0.838 119.566 118.700 0.046 0.000 2.422 170 N HA 0.215 4.955 4.740 -0.000 0.000 0.264 170 N C 0.656 176.215 175.510 0.082 0.000 1.063 170 N CA -0.207 52.873 53.050 0.051 0.000 0.959 170 N CB 1.184 39.699 38.487 0.048 0.000 1.087 170 N HN 0.249 nan 8.380 nan 0.000 0.483 171 M N 3.403 123.044 119.600 0.069 0.000 2.149 171 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 171 M C 0.676 177.052 176.300 0.128 0.000 1.064 171 M CA 1.770 57.130 55.300 0.101 0.000 1.102 171 M CB -0.231 32.407 32.600 0.063 0.000 1.369 171 M HN 0.521 nan 8.290 nan 0.000 0.408 172 D N -0.650 119.799 120.400 0.082 0.000 2.310 172 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 172 D C 1.966 178.305 176.300 0.066 0.000 0.965 172 D CA 1.330 55.367 54.000 0.062 0.000 0.879 172 D CB -0.210 40.613 40.800 0.039 0.000 0.921 172 D HN 0.437 nan 8.370 nan 0.000 0.510 173 V N -0.107 119.864 119.914 0.095 0.000 2.575 173 V HA -0.009 4.111 4.120 -0.000 0.000 0.242 173 V C 2.003 178.174 176.094 0.128 0.000 1.045 173 V CA 0.837 63.192 62.300 0.092 0.000 1.065 173 V CB -0.773 31.102 31.823 0.087 0.000 0.717 173 V HN 0.052 nan 8.190 nan 0.000 0.467 174 F N 1.116 121.093 119.950 0.044 0.000 2.120 174 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 174 F C 2.208 178.062 175.800 0.090 0.000 1.095 174 F CA 2.511 60.555 58.000 0.074 0.000 1.249 174 F CB -0.468 38.573 39.000 0.067 0.000 0.995 174 F HN 0.051 nan 8.300 nan 0.000 0.480 175 V N 0.711 120.571 119.914 -0.091 0.000 2.287 175 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 175 V C 2.520 178.517 176.094 -0.163 0.000 1.053 175 V CA 2.167 64.335 62.300 -0.220 0.000 1.027 175 V CB -0.924 30.846 31.823 -0.088 0.000 0.646 175 V HN 0.371 nan 8.190 nan 0.000 0.447 176 Q N 0.020 119.779 119.800 -0.068 0.000 2.079 176 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 176 Q C 2.534 178.524 176.000 -0.016 0.000 0.974 176 Q CA 2.370 58.154 55.803 -0.032 0.000 0.840 176 Q CB -0.885 27.851 28.738 -0.003 0.000 0.898 176 Q HN 0.844 nan 8.270 nan 0.000 0.430 177 Q N 0.204 119.995 119.800 -0.015 0.000 2.124 177 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 177 Q C 1.876 177.876 176.000 -0.001 0.000 0.977 177 Q CA 1.671 57.488 55.803 0.024 0.000 0.850 177 Q CB -1.118 27.649 28.738 0.048 0.000 0.901 177 Q HN 0.519 nan 8.270 nan 0.000 0.429 178 Y N 0.739 120.880 120.300 -0.264 0.000 2.114 178 Y HA 0.012 4.562 4.550 -0.000 0.000 0.284 178 Y C 2.820 178.622 175.900 -0.164 0.000 1.143 178 Y CA 1.641 59.577 58.100 -0.273 0.000 1.135 178 Y CB -0.622 37.535 38.460 -0.504 0.000 0.980 178 Y HN 0.388 nan 8.280 nan 0.000 0.499 179 A N -0.165 122.712 122.820 0.094 0.000 1.940 179 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 179 A C 1.973 179.543 177.584 -0.024 0.000 1.176 179 A CA 2.095 54.152 52.037 0.035 0.000 0.631 179 A CB -0.780 18.210 19.000 -0.016 0.000 0.814 179 A HN 0.544 nan 8.150 nan 0.000 0.446 180 D N -0.792 119.595 120.400 -0.021 0.000 2.117 180 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 180 D C 1.988 178.159 176.300 -0.215 0.000 0.982 180 D CA 1.761 55.739 54.000 -0.037 0.000 0.828 180 D CB -0.486 40.372 40.800 0.096 0.000 0.967 180 D HN 0.397 nan 8.370 nan 0.000 0.464 181 T N 0.848 115.276 114.554 -0.209 0.000 2.746 181 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 181 T C 2.291 176.734 174.700 -0.429 0.000 1.039 181 T CA 0.748 62.583 62.100 -0.442 0.000 1.142 181 T CB -0.250 68.477 68.868 -0.234 0.000 0.866 181 T HN -0.027 nan 8.240 nan 0.000 0.444 182 V N 1.816 121.577 119.914 -0.255 0.000 2.295 182 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 182 V C 3.063 179.053 176.094 -0.175 0.000 1.049 182 V CA 2.242 64.441 62.300 -0.169 0.000 1.024 182 V CB -1.222 30.580 31.823 -0.035 0.000 0.648 182 V HN 0.610 nan 8.190 nan 0.000 0.447 183 K N -1.015 119.285 120.400 -0.166 0.000 2.152 183 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 183 K C 2.172 178.649 176.600 -0.205 0.000 1.048 183 K CA 2.280 58.481 56.287 -0.144 0.000 0.933 183 K CB -1.747 30.690 32.500 -0.105 0.000 0.721 183 K HN 0.796 nan 8.250 nan 0.000 0.447 184 Y N 0.271 120.353 120.300 -0.364 0.000 2.243 184 Y HA 0.317 4.867 4.550 -0.000 0.000 0.293 184 Y C 2.499 178.176 175.900 -0.371 0.000 1.124 184 Y CA 1.339 59.171 58.100 -0.447 0.000 1.159 184 Y CB -0.404 37.491 38.460 -0.942 0.000 1.008 184 Y HN 0.176 nan 8.280 nan 0.000 0.527 185 L N -0.203 120.776 121.223 -0.406 0.000 2.217 185 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 185 L C 2.566 179.372 176.870 -0.106 0.000 1.107 185 L CA 1.364 56.008 54.840 -0.326 0.000 0.783 185 L CB -0.345 41.488 42.059 -0.377 0.000 0.919 185 L HN 0.437 nan 8.230 nan 0.000 0.442 186 S N -0.358 115.280 115.700 -0.102 0.000 2.406 186 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 186 S C 1.625 176.204 174.600 -0.036 0.000 1.020 186 S CA 0.858 59.032 58.200 -0.042 0.000 0.965 186 S CB -0.090 63.083 63.200 -0.045 0.000 0.798 186 S HN 0.439 nan 8.310 nan 0.000 0.488 187 E N 0.851 121.012 120.200 -0.065 0.000 2.516 187 E HA 0.037 4.387 4.350 -0.000 0.000 0.199 187 E C 0.511 177.095 176.600 -0.026 0.000 1.069 187 E CA 0.443 56.815 56.400 -0.047 0.000 0.876 187 E CB 0.185 29.848 29.700 -0.062 0.000 0.843 187 E HN 0.427 nan 8.360 nan 0.000 0.530 188 K N 0.000 120.392 120.400 -0.013 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.306 56.287 0.032 0.000 0.838 188 K CB 0.000 32.550 32.500 0.083 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543