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 3bl6_1_A DATA FIRST_RESID -1 DATA SEQUENCE AMMIGIIGAM EEEVTILKNK LTQLSEISVA HVKFYTGILK DREVVITQSG DATA SEQUENCE IGKVNAAIST TLLINKFKPD VIINTGSAGA LDESLNVGDV LISDDVKYHD DATA SEQUENCE ADATAFGYEY GQIPQMPVAF QSSKPLIEKV SQVVQQQQLT AKVGLIVSGD DATA SEQUENCE SFIGSVEQRQ KIKKAFPNAM AVEMEATAIA QTCYQFNVPF VVVRAVSDLA DATA SEQUENCE NGEAEMSFEA FLEKAAVSSS QTVEALVSQL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.591 177.584 0.011 0.000 1.274 -1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 -1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 0 M N 0.375 119.982 119.600 0.012 0.000 2.238 0 M HA 0.821 5.301 4.480 0.000 0.000 0.278 0 M C -1.696 174.612 176.300 0.014 0.000 1.040 0 M CA -0.327 54.980 55.300 0.013 0.000 0.969 0 M CB 1.777 34.383 32.600 0.010 0.000 1.694 0 M HN 0.561 nan 8.290 nan 0.000 0.472 1 M N 6.302 125.913 119.600 0.018 0.000 2.259 1 M HA 0.684 5.164 4.480 0.000 0.000 0.304 1 M C -2.263 174.048 176.300 0.019 0.000 1.019 1 M CA -0.344 54.967 55.300 0.018 0.000 0.922 1 M CB 1.463 34.081 32.600 0.030 0.000 1.600 1 M HN 0.693 nan 8.290 nan 0.000 0.433 2 I N 4.474 125.051 120.570 0.011 0.000 2.355 2 I HA 0.602 4.772 4.170 0.000 0.000 0.288 2 I C 0.548 176.673 176.117 0.012 0.000 0.999 2 I CA -0.633 60.676 61.300 0.016 0.000 1.163 2 I CB 1.819 39.827 38.000 0.014 0.000 1.316 2 I HN 0.878 nan 8.210 nan 0.000 0.454 3 G N 7.141 115.958 108.800 0.028 0.000 2.356 3 G HA2 0.715 4.675 3.960 0.000 0.000 0.298 3 G HA3 0.715 4.675 3.960 0.000 0.000 0.298 3 G C -0.590 174.336 174.900 0.044 0.000 1.145 3 G CA -0.344 44.777 45.100 0.034 0.000 0.850 3 G HN 0.517 nan 8.290 nan 0.000 0.487 4 I N 2.221 122.817 120.570 0.042 0.000 2.447 4 I HA 0.360 4.530 4.170 0.000 0.000 0.287 4 I C -0.546 175.601 176.117 0.050 0.000 1.023 4 I CA -0.517 60.810 61.300 0.046 0.000 1.083 4 I CB 2.063 40.085 38.000 0.036 0.000 1.245 4 I HN 0.213 nan 8.210 nan 0.000 0.434 5 I N 5.137 125.736 120.570 0.048 0.000 2.406 5 I HA 0.711 4.881 4.170 0.000 0.000 0.290 5 I C 0.278 176.417 176.117 0.036 0.000 0.999 5 I CA -0.389 60.933 61.300 0.037 0.000 1.124 5 I CB 2.021 40.040 38.000 0.032 0.000 1.289 5 I HN 0.651 nan 8.210 nan 0.000 0.441 6 G N 2.760 111.578 108.800 0.031 0.000 2.660 6 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 6 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 6 G C 0.117 175.036 174.900 0.032 0.000 1.369 6 G CA -0.130 44.992 45.100 0.038 0.000 0.912 6 G HN 0.670 nan 8.290 nan 0.000 0.479 7 A N 0.541 123.389 122.820 0.046 0.000 1.898 7 A HA 0.427 4.747 4.320 0.000 0.000 0.214 7 A C 1.168 178.777 177.584 0.042 0.000 1.183 7 A CA 0.857 52.919 52.037 0.042 0.000 0.622 7 A CB -0.177 18.861 19.000 0.063 0.000 0.824 7 A HN 0.551 nan 8.150 nan 0.000 0.444 8 M N -1.383 118.253 119.600 0.059 0.000 2.528 8 M HA 0.254 4.734 4.480 0.000 0.000 0.321 8 M C 0.801 177.128 176.300 0.045 0.000 1.153 8 M CA -0.334 55.002 55.300 0.060 0.000 0.951 8 M CB 2.081 34.738 32.600 0.096 0.000 1.705 8 M HN 0.458 nan 8.290 nan 0.000 0.451 9 E N 1.310 121.534 120.200 0.039 0.000 2.097 9 E HA -0.259 4.091 4.350 0.000 0.000 0.196 9 E C 1.003 177.608 176.600 0.008 0.000 1.000 9 E CA 2.218 58.635 56.400 0.028 0.000 0.804 9 E CB 0.288 30.003 29.700 0.025 0.000 0.740 9 E HN 0.714 nan 8.360 nan 0.000 0.454 10 E N 0.376 120.582 120.200 0.010 0.000 2.204 10 E HA -0.176 4.174 4.350 0.000 0.000 0.195 10 E C 1.683 178.278 176.600 -0.007 0.000 0.990 10 E CA 1.372 57.768 56.400 -0.007 0.000 0.821 10 E CB 0.013 29.705 29.700 -0.014 0.000 0.750 10 E HN 0.422 nan 8.360 nan 0.000 0.477 11 E N -0.305 119.902 120.200 0.012 0.000 2.371 11 E HA -0.052 4.298 4.350 0.000 0.000 0.194 11 E C 1.567 178.173 176.600 0.009 0.000 1.012 11 E CA 0.938 57.348 56.400 0.016 0.000 0.860 11 E CB 0.471 30.197 29.700 0.042 0.000 0.811 11 E HN 0.302 nan 8.360 nan 0.000 0.502 12 V N -3.346 116.570 119.914 0.003 0.000 3.604 12 V HA 0.127 4.248 4.120 0.000 0.000 0.277 12 V C 1.945 178.003 176.094 -0.059 0.000 1.399 12 V CA 0.587 62.882 62.300 -0.009 0.000 1.034 12 V CB 0.465 32.304 31.823 0.026 0.000 0.824 12 V HN 0.041 nan 8.190 nan 0.000 0.439 13 T N 0.974 115.489 114.554 -0.065 0.000 2.788 13 T HA -0.088 4.262 4.350 0.000 0.000 0.268 13 T C 1.717 176.362 174.700 -0.092 0.000 1.044 13 T CA 2.446 64.486 62.100 -0.101 0.000 1.139 13 T CB -0.489 68.334 68.868 -0.075 0.000 0.867 13 T HN 0.552 nan 8.240 nan 0.000 0.454 14 I N 0.528 121.062 120.570 -0.061 0.000 2.179 14 I HA -0.142 4.028 4.170 0.000 0.000 0.242 14 I C 2.355 178.439 176.117 -0.055 0.000 1.088 14 I CA 1.294 62.564 61.300 -0.050 0.000 1.357 14 I CB -0.334 37.646 38.000 -0.032 0.000 1.051 14 I HN 0.262 nan 8.210 nan 0.000 0.409 15 L N 0.430 121.623 121.223 -0.051 0.000 2.093 15 L HA -0.183 4.157 4.340 0.000 0.000 0.208 15 L C 2.662 179.489 176.870 -0.072 0.000 1.085 15 L CA 1.058 55.871 54.840 -0.045 0.000 0.755 15 L CB -0.660 41.384 42.059 -0.026 0.000 0.904 15 L HN 0.241 nan 8.230 nan 0.000 0.435 16 K N 0.645 120.970 120.400 -0.124 0.000 2.057 16 K HA -0.178 4.142 4.320 0.000 0.000 0.207 16 K C 1.509 178.008 176.600 -0.168 0.000 1.049 16 K CA 1.364 57.524 56.287 -0.211 0.000 0.931 16 K CB -0.106 32.128 32.500 -0.443 0.000 0.714 16 K HN 0.354 nan 8.250 nan 0.000 0.440 17 N N 1.091 119.711 118.700 -0.134 0.000 2.571 17 N HA -0.050 4.690 4.740 0.000 0.000 0.189 17 N C 0.750 176.222 175.510 -0.063 0.000 1.154 17 N CA 0.601 53.594 53.050 -0.095 0.000 0.907 17 N CB 0.258 38.696 38.487 -0.081 0.000 0.977 17 N HN 0.301 nan 8.380 nan 0.000 0.449 18 K N 0.098 120.464 120.400 -0.056 0.000 2.358 18 K HA 0.221 4.542 4.320 0.000 0.000 0.197 18 K C 0.401 176.983 176.600 -0.030 0.000 1.025 18 K CA -0.067 56.198 56.287 -0.037 0.000 1.104 18 K CB 0.803 33.285 32.500 -0.030 0.000 0.855 18 K HN 0.053 nan 8.250 nan 0.000 0.531 19 L N 2.067 123.268 121.223 -0.036 0.000 2.417 19 L HA 0.108 4.448 4.340 0.000 0.000 0.268 19 L C 0.746 177.607 176.870 -0.015 0.000 1.158 19 L CA -0.131 54.696 54.840 -0.022 0.000 0.819 19 L CB 0.747 42.795 42.059 -0.018 0.000 1.112 19 L HN 0.114 nan 8.230 nan 0.000 0.458 20 T N -1.533 113.017 114.554 -0.007 0.000 2.942 20 T HA 0.366 4.716 4.350 0.000 0.000 0.289 20 T C -0.105 174.597 174.700 0.004 0.000 1.044 20 T CA -0.750 61.349 62.100 -0.003 0.000 1.023 20 T CB 1.715 70.581 68.868 -0.003 0.000 1.123 20 T HN 0.660 nan 8.240 nan 0.000 0.512 21 Q N -0.815 118.990 119.800 0.008 0.000 2.494 21 Q HA -0.171 4.169 4.340 0.000 0.000 0.272 21 Q C -0.372 175.641 176.000 0.022 0.000 1.145 21 Q CA 0.082 55.893 55.803 0.013 0.000 0.943 21 Q CB -1.779 26.965 28.738 0.010 0.000 1.338 21 Q HN 0.706 nan 8.270 nan 0.000 0.492 22 L N 0.532 121.770 121.223 0.026 0.000 2.499 22 L HA 0.226 4.566 4.340 0.000 0.000 0.273 22 L C -0.276 176.633 176.870 0.065 0.000 1.195 22 L CA 1.090 55.959 54.840 0.048 0.000 0.882 22 L CB 1.172 43.255 42.059 0.041 0.000 1.133 22 L HN 0.094 nan 8.230 nan 0.000 0.483 23 S N 3.849 119.601 115.700 0.086 0.000 2.541 23 S HA 0.445 4.915 4.470 0.000 0.000 0.280 23 S C -1.106 173.565 174.600 0.118 0.000 1.112 23 S CA -0.714 57.538 58.200 0.087 0.000 0.925 23 S CB 1.663 64.900 63.200 0.061 0.000 1.067 23 S HN 0.712 nan 8.310 nan 0.000 0.479 24 E N 2.565 122.830 120.200 0.107 0.000 2.171 24 E HA 0.519 4.869 4.350 0.000 0.000 0.271 24 E C -1.252 175.363 176.600 0.026 0.000 0.916 24 E CA -0.586 55.842 56.400 0.046 0.000 0.774 24 E CB 0.592 30.350 29.700 0.097 0.000 1.128 24 E HN 0.377 nan 8.360 nan 0.000 0.403 25 I N 2.445 123.030 120.570 0.025 0.000 2.608 25 I HA 0.324 4.494 4.170 0.000 0.000 0.295 25 I C -0.447 175.767 176.117 0.161 0.000 1.049 25 I CA -0.776 60.601 61.300 0.128 0.000 1.063 25 I CB 1.776 39.916 38.000 0.234 0.000 1.248 25 I HN 0.396 nan 8.210 nan 0.000 0.424 26 S N 3.994 119.773 115.700 0.132 0.000 2.532 26 S HA 0.771 5.241 4.470 0.000 0.000 0.299 26 S C -0.663 174.018 174.600 0.135 0.000 1.105 26 S CA -0.536 57.723 58.200 0.098 0.000 1.018 26 S CB 2.376 65.588 63.200 0.020 0.000 1.021 26 S HN 0.315 nan 8.310 nan 0.000 0.483 27 V N 2.474 122.489 119.914 0.167 0.000 2.668 27 V HA 0.761 4.881 4.120 0.000 0.000 0.304 27 V C 0.523 176.670 176.094 0.089 0.000 1.071 27 V CA 0.214 62.602 62.300 0.146 0.000 0.894 27 V CB 0.775 32.735 31.823 0.229 0.000 1.008 27 V HN 1.297 nan 8.190 nan 0.000 0.425 28 A N 3.850 126.698 122.820 0.046 0.000 5.277 28 A HA -0.306 4.014 4.320 0.000 0.000 0.304 28 A C 1.320 178.902 177.584 -0.003 0.000 1.976 28 A CA 2.527 54.577 52.037 0.021 0.000 0.715 28 A CB -1.636 17.379 19.000 0.024 0.000 1.275 28 A HN 2.426 nan 8.150 nan 0.000 0.367 29 H N -1.206 117.850 119.070 -0.023 0.000 2.652 29 H HA 0.584 5.140 4.556 0.000 0.000 0.274 29 H C 0.640 175.911 175.328 -0.095 0.000 1.021 29 H CA 1.175 57.197 56.048 -0.044 0.000 1.187 29 H CB -0.262 29.480 29.762 -0.034 0.000 1.505 29 H HN 1.198 nan 8.280 nan 0.000 0.530 30 V N 1.595 121.429 119.914 -0.133 0.000 2.583 30 V HA 0.562 4.682 4.120 0.000 0.000 0.287 30 V C 0.626 176.454 176.094 -0.445 0.000 1.051 30 V CA -0.080 62.025 62.300 -0.326 0.000 1.010 30 V CB 0.537 32.108 31.823 -0.420 0.000 0.988 30 V HN 0.846 nan 8.190 nan 0.000 0.478 31 K N 4.316 124.389 120.400 -0.545 0.000 2.274 31 K HA 0.763 5.083 4.320 0.000 0.000 0.262 31 K C -1.147 174.963 176.600 -0.817 0.000 0.961 31 K CA -0.448 55.513 56.287 -0.545 0.000 0.833 31 K CB 1.105 33.374 32.500 -0.384 0.000 1.102 31 K HN 0.486 nan 8.250 nan 0.000 0.436 32 F N 0.797 120.483 119.950 -0.440 0.000 2.508 32 F HA 0.608 5.135 4.527 0.000 0.000 0.325 32 F C -0.550 174.877 175.800 -0.621 0.000 1.090 32 F CA -0.993 56.765 58.000 -0.402 0.000 0.945 32 F CB 2.059 40.953 39.000 -0.176 0.000 1.156 32 F HN 0.496 nan 8.300 nan 0.000 0.463 33 Y N 0.507 120.838 120.300 0.053 0.000 2.363 33 Y HA 0.407 4.957 4.550 0.000 0.000 0.325 33 Y C 0.235 176.091 175.900 -0.074 0.000 0.984 33 Y CA -1.353 56.744 58.100 -0.005 0.000 1.248 33 Y CB 1.567 40.018 38.460 -0.016 0.000 1.116 33 Y HN 0.596 nan 8.280 nan 0.000 0.470 34 T N -0.193 114.369 114.554 0.014 0.000 2.922 34 T HA 0.936 5.286 4.350 0.000 0.000 0.285 34 T C 0.412 175.111 174.700 -0.002 0.000 1.005 34 T CA -0.021 62.033 62.100 -0.076 0.000 1.061 34 T CB 1.855 70.651 68.868 -0.119 0.000 1.007 34 T HN 0.983 nan 8.240 nan 0.000 0.502 35 G N 1.172 109.962 108.800 -0.017 0.000 2.336 35 G HA2 0.416 4.376 3.960 0.000 0.000 0.286 35 G HA3 0.416 4.376 3.960 0.000 0.000 0.286 35 G C -1.998 172.898 174.900 -0.006 0.000 1.269 35 G CA -0.867 44.232 45.100 -0.000 0.000 0.873 35 G HN 0.764 nan 8.290 nan 0.000 0.494 36 I N 0.545 121.114 120.570 -0.003 0.000 2.474 36 I HA 0.692 4.862 4.170 0.000 0.000 0.294 36 I C -0.915 175.199 176.117 -0.005 0.000 1.005 36 I CA -0.819 60.479 61.300 -0.004 0.000 1.113 36 I CB 1.275 39.274 38.000 -0.001 0.000 1.289 36 I HN 0.511 nan 8.210 nan 0.000 0.436 37 L N 7.410 128.630 121.223 -0.005 0.000 2.406 37 L HA 0.467 4.807 4.340 0.000 0.000 0.272 37 L C -0.151 176.717 176.870 -0.004 0.000 0.980 37 L CA -0.312 54.525 54.840 -0.006 0.000 0.831 37 L CB 0.883 42.938 42.059 -0.006 0.000 1.253 37 L HN 0.478 nan 8.230 nan 0.000 0.406 38 K N 3.856 124.253 120.400 -0.005 0.000 3.148 38 K HA -0.232 4.088 4.320 0.000 0.000 0.267 38 K C -0.188 176.411 176.600 -0.002 0.000 0.996 38 K CA 1.068 57.353 56.287 -0.003 0.000 0.737 38 K CB -1.608 30.890 32.500 -0.003 0.000 1.308 38 K HN 0.915 nan 8.250 nan 0.000 0.470 39 D N -1.862 118.537 120.400 -0.002 0.000 2.945 39 D HA -0.191 4.449 4.640 0.000 0.000 0.225 39 D C -0.210 176.090 176.300 0.000 0.000 1.158 39 D CA 1.361 55.361 54.000 -0.001 0.000 0.805 39 D CB -0.471 40.329 40.800 -0.000 0.000 1.098 39 D HN 0.430 nan 8.370 nan 0.000 0.426 40 R N 0.089 120.589 120.500 -0.000 0.000 2.686 40 R HA 0.415 4.755 4.340 0.000 0.000 0.283 40 R C -0.128 176.171 176.300 -0.001 0.000 0.978 40 R CA -0.558 55.543 56.100 0.001 0.000 0.897 40 R CB 1.474 31.775 30.300 0.001 0.000 1.192 40 R HN -0.041 nan 8.270 nan 0.000 0.457 41 E N 1.754 121.954 120.200 -0.001 0.000 2.316 41 E HA 0.336 4.686 4.350 0.000 0.000 0.275 41 E C -0.430 176.163 176.600 -0.011 0.000 1.029 41 E CA -0.335 56.062 56.400 -0.005 0.000 0.871 41 E CB 1.100 30.799 29.700 -0.000 0.000 1.022 41 E HN 0.374 nan 8.360 nan 0.000 0.418 42 V N -0.423 119.476 119.914 -0.024 0.000 3.159 42 V HA 0.649 4.769 4.120 0.000 0.000 0.308 42 V C -0.898 175.150 176.094 -0.077 0.000 1.190 42 V CA -0.929 61.352 62.300 -0.032 0.000 1.037 42 V CB 2.210 34.025 31.823 -0.013 0.000 1.060 42 V HN 0.309 nan 8.190 nan 0.000 0.437 43 V N 3.399 123.254 119.914 -0.098 0.000 2.488 43 V HA 0.509 4.629 4.120 0.000 0.000 0.293 43 V C -0.305 175.766 176.094 -0.038 0.000 1.027 43 V CA -0.219 61.972 62.300 -0.181 0.000 0.862 43 V CB 1.369 32.907 31.823 -0.476 0.000 1.008 43 V HN 0.814 nan 8.190 nan 0.000 0.428 44 I N 3.912 124.505 120.570 0.038 0.000 2.365 44 I HA 0.471 4.641 4.170 0.000 0.000 0.291 44 I C 0.238 176.430 176.117 0.125 0.000 1.004 44 I CA 0.179 61.541 61.300 0.103 0.000 1.311 44 I CB 1.686 39.771 38.000 0.141 0.000 1.401 44 I HN 0.526 nan 8.210 nan 0.000 0.491 45 T N 5.526 120.119 114.554 0.066 0.000 2.812 45 T HA 0.242 4.592 4.350 0.000 0.000 0.282 45 T C -0.539 174.126 174.700 -0.059 0.000 0.990 45 T CA -0.593 61.470 62.100 -0.061 0.000 0.960 45 T CB 1.494 70.346 68.868 -0.028 0.000 0.948 45 T HN 0.523 nan 8.240 nan 0.000 0.438 46 Q N 2.169 121.898 119.800 -0.118 0.000 2.360 46 Q HA 0.333 4.674 4.340 0.000 0.000 0.254 46 Q C 0.943 176.870 176.000 -0.122 0.000 0.975 46 Q CA -0.468 55.303 55.803 -0.054 0.000 0.912 46 Q CB 0.617 29.359 28.738 0.006 0.000 1.212 46 Q HN 0.828 nan 8.270 nan 0.000 0.452 47 S N 2.497 118.153 115.700 -0.072 0.000 2.458 47 S HA 0.323 4.793 4.470 0.000 0.000 0.223 47 S C 0.882 175.454 174.600 -0.047 0.000 1.019 47 S CA 0.343 58.500 58.200 -0.072 0.000 0.937 47 S CB 0.064 63.242 63.200 -0.036 0.000 0.788 47 S HN 0.996 nan 8.310 nan 0.000 0.511 48 G N 0.653 109.439 108.800 -0.023 0.000 2.712 48 G HA2 -0.058 3.902 3.960 0.000 0.000 0.683 48 G HA3 -0.058 3.902 3.960 0.000 0.000 0.683 48 G C -0.767 174.136 174.900 0.005 0.000 1.320 48 G CA -0.529 44.565 45.100 -0.011 0.000 0.847 48 G HN 0.493 nan 8.290 nan 0.000 0.553 49 I N 1.494 122.070 120.570 0.010 0.000 2.488 49 I HA 0.638 4.808 4.170 0.000 0.000 0.299 49 I C 1.128 177.254 176.117 0.014 0.000 0.984 49 I CA 0.615 61.927 61.300 0.020 0.000 1.250 49 I CB 1.297 39.308 38.000 0.019 0.000 1.389 49 I HN 2.186 nan 8.210 nan 0.000 0.488 50 G N 4.110 112.924 108.800 0.023 0.000 2.707 50 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 50 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 50 G C 0.153 175.059 174.900 0.010 0.000 1.315 50 G CA -0.431 44.679 45.100 0.016 0.000 0.832 50 G HN 0.666 nan 8.290 nan 0.000 0.573 51 K N -0.486 119.914 120.400 0.001 0.000 2.009 51 K HA -0.072 4.248 4.320 0.000 0.000 0.210 51 K C 2.650 179.244 176.600 -0.008 0.000 1.049 51 K CA 1.922 58.209 56.287 -0.000 0.000 0.929 51 K CB -0.330 32.142 32.500 -0.047 0.000 0.714 51 K HN 0.342 nan 8.250 nan 0.000 0.440 52 V N 2.224 122.126 119.914 -0.019 0.000 2.358 52 V HA -0.213 3.907 4.120 0.000 0.000 0.246 52 V C 1.873 177.963 176.094 -0.006 0.000 1.047 52 V CA 1.605 63.896 62.300 -0.015 0.000 1.035 52 V CB -0.541 31.270 31.823 -0.019 0.000 0.658 52 V HN 0.322 nan 8.190 nan 0.000 0.452 53 N N 0.650 119.346 118.700 -0.007 0.000 2.120 53 N HA -0.122 4.618 4.740 0.000 0.000 0.188 53 N C 1.890 177.395 175.510 -0.009 0.000 1.024 53 N CA 1.680 54.724 53.050 -0.009 0.000 0.852 53 N CB -0.453 38.028 38.487 -0.011 0.000 1.003 53 N HN 0.491 nan 8.380 nan 0.000 0.424 54 A N 0.890 123.707 122.820 -0.005 0.000 1.902 54 A HA 0.039 4.359 4.320 0.000 0.000 0.217 54 A C 2.366 179.947 177.584 -0.005 0.000 1.181 54 A CA 1.882 53.915 52.037 -0.006 0.000 0.623 54 A CB -0.780 18.217 19.000 -0.005 0.000 0.818 54 A HN 0.315 nan 8.150 nan 0.000 0.443 55 A N 0.014 122.834 122.820 0.001 0.000 1.877 55 A HA -0.064 4.256 4.320 0.000 0.000 0.216 55 A C 2.124 179.726 177.584 0.029 0.000 1.186 55 A CA 1.483 53.528 52.037 0.013 0.000 0.620 55 A CB -0.619 18.390 19.000 0.016 0.000 0.822 55 A HN 0.493 nan 8.150 nan 0.000 0.443 56 I N -0.207 120.377 120.570 0.024 0.000 2.127 56 I HA -0.262 3.908 4.170 0.000 0.000 0.241 56 I C 2.755 178.900 176.117 0.046 0.000 1.075 56 I CA 1.645 62.965 61.300 0.034 0.000 1.334 56 I CB -0.452 37.560 38.000 0.020 0.000 1.040 56 I HN 0.237 nan 8.210 nan 0.000 0.405 57 S N 0.197 115.912 115.700 0.026 0.000 2.370 57 S HA -0.189 4.281 4.470 0.000 0.000 0.226 57 S C 2.040 176.691 174.600 0.086 0.000 1.033 57 S CA 2.082 60.303 58.200 0.036 0.000 1.011 57 S CB -0.470 62.710 63.200 -0.033 0.000 0.852 57 S HN 0.489 nan 8.310 nan 0.000 0.457 58 T N 1.783 116.359 114.554 0.036 0.000 2.821 58 T HA -0.073 4.277 4.350 0.000 0.000 0.267 58 T C 2.060 176.728 174.700 -0.053 0.000 1.046 58 T CA 1.614 63.720 62.100 0.010 0.000 1.139 58 T CB -0.676 68.181 68.868 -0.019 0.000 0.871 58 T HN 0.417 nan 8.240 nan 0.000 0.454 59 T N 2.916 117.451 114.554 -0.032 0.000 2.643 59 T HA -0.009 4.341 4.350 0.000 0.000 0.264 59 T C 2.024 176.645 174.700 -0.131 0.000 1.045 59 T CA 1.110 63.150 62.100 -0.100 0.000 1.155 59 T CB -0.612 68.303 68.868 0.079 0.000 0.863 59 T HN 0.278 nan 8.240 nan 0.000 0.420 60 L N 0.646 121.876 121.223 0.012 0.000 2.012 60 L HA -0.103 4.237 4.340 0.000 0.000 0.210 60 L C 2.544 179.409 176.870 -0.007 0.000 1.073 60 L CA 0.974 55.827 54.840 0.023 0.000 0.748 60 L CB -0.913 41.281 42.059 0.226 0.000 0.891 60 L HN 0.198 nan 8.230 nan 0.000 0.431 61 L N 0.312 121.643 121.223 0.180 0.000 2.012 61 L HA -0.217 4.124 4.340 0.000 0.000 0.210 61 L C 2.368 179.264 176.870 0.043 0.000 1.073 61 L CA 1.826 56.817 54.840 0.251 0.000 0.748 61 L CB -0.398 41.844 42.059 0.306 0.000 0.891 61 L HN 0.094 nan 8.230 nan 0.000 0.431 62 I N -0.345 120.142 120.570 -0.139 0.000 2.252 62 I HA -0.256 3.914 4.170 0.000 0.000 0.245 62 I C 2.183 178.128 176.117 -0.286 0.000 1.102 62 I CA 1.612 62.749 61.300 -0.271 0.000 1.385 62 I CB -0.443 37.185 38.000 -0.619 0.000 1.064 62 I HN 0.420 nan 8.210 nan 0.000 0.414 63 N N 0.817 119.322 118.700 -0.325 0.000 2.354 63 N HA -0.106 4.634 4.740 0.000 0.000 0.179 63 N C 1.672 177.019 175.510 -0.272 0.000 1.021 63 N CA 1.183 54.086 53.050 -0.245 0.000 0.887 63 N CB 0.153 38.539 38.487 -0.169 0.000 0.974 63 N HN 0.205 nan 8.380 nan 0.000 0.437 64 K N -1.393 118.746 120.400 -0.436 0.000 2.166 64 K HA 0.098 4.419 4.320 0.000 0.000 0.201 64 K C 0.418 176.465 176.600 -0.921 0.000 1.052 64 K CA 0.771 56.590 56.287 -0.780 0.000 0.969 64 K CB 0.157 31.901 32.500 -1.261 0.000 0.761 64 K HN 0.159 nan 8.250 nan 0.000 0.459 65 F N 1.106 120.932 119.950 -0.208 0.000 2.682 65 F HA 0.216 4.743 4.527 0.000 0.000 0.308 65 F C -0.217 175.522 175.800 -0.101 0.000 1.093 65 F CA -0.473 57.435 58.000 -0.153 0.000 1.244 65 F CB 0.444 39.346 39.000 -0.163 0.000 1.052 65 F HN -0.266 nan 8.300 nan 0.000 0.573 66 K N 0.604 121.005 120.400 0.002 0.000 3.451 66 K HA -0.172 4.148 4.320 0.000 0.000 0.273 66 K C -2.644 173.975 176.600 0.032 0.000 0.944 66 K CA 0.189 56.475 56.287 -0.002 0.000 0.734 66 K CB -2.211 30.285 32.500 -0.007 0.000 1.437 66 K HN 0.261 nan 8.250 nan 0.000 0.454 67 P HA 0.127 nan 4.420 nan 0.000 0.274 67 P C 0.270 177.591 177.300 0.033 0.000 1.231 67 P CA -0.118 63.007 63.100 0.043 0.000 0.790 67 P CB 0.793 32.521 31.700 0.047 0.000 0.951 68 D N -0.009 120.411 120.400 0.033 0.000 2.271 68 D HA 0.044 4.684 4.640 0.000 0.000 0.206 68 D C 0.736 177.060 176.300 0.040 0.000 0.967 68 D CA 1.109 55.129 54.000 0.033 0.000 0.867 68 D CB 0.548 41.363 40.800 0.025 0.000 0.960 68 D HN 0.306 nan 8.370 nan 0.000 0.509 69 V N -1.741 118.199 119.914 0.044 0.000 3.087 69 V HA 0.570 4.690 4.120 0.000 0.000 0.306 69 V C -1.038 175.096 176.094 0.068 0.000 1.187 69 V CA -1.074 61.259 62.300 0.056 0.000 0.999 69 V CB 2.753 34.599 31.823 0.039 0.000 1.049 69 V HN -0.175 nan 8.190 nan 0.000 0.431 70 I N 3.038 123.669 120.570 0.102 0.000 2.498 70 I HA 0.575 4.745 4.170 0.000 0.000 0.290 70 I C -0.957 175.240 176.117 0.134 0.000 1.032 70 I CA -0.581 60.785 61.300 0.110 0.000 1.073 70 I CB 2.197 40.267 38.000 0.117 0.000 1.251 70 I HN 0.554 nan 8.210 nan 0.000 0.426 71 I N 5.742 126.371 120.570 0.099 0.000 2.406 71 I HA 0.298 4.468 4.170 0.000 0.000 0.290 71 I C -0.273 175.900 176.117 0.093 0.000 0.999 71 I CA -0.457 60.901 61.300 0.098 0.000 1.124 71 I CB 1.708 39.744 38.000 0.061 0.000 1.289 71 I HN 0.576 nan 8.210 nan 0.000 0.441 72 N N 4.408 123.176 118.700 0.112 0.000 2.425 72 N HA 0.343 5.083 4.740 0.000 0.000 0.268 72 N C -0.868 174.686 175.510 0.074 0.000 0.991 72 N CA -0.022 53.079 53.050 0.085 0.000 0.931 72 N CB 1.531 40.069 38.487 0.086 0.000 1.130 72 N HN 0.588 nan 8.380 nan 0.000 0.493 73 T N 1.702 116.291 114.554 0.059 0.000 2.841 73 T HA 0.850 5.200 4.350 0.000 0.000 0.276 73 T C 0.035 174.769 174.700 0.057 0.000 1.003 73 T CA 0.472 62.604 62.100 0.053 0.000 0.995 73 T CB 1.304 70.196 68.868 0.041 0.000 1.260 73 T HN 0.839 nan 8.240 nan 0.000 0.581 74 G N 1.028 109.863 108.800 0.057 0.000 2.293 74 G HA2 0.292 4.252 3.960 0.000 0.000 0.282 74 G HA3 0.292 4.252 3.960 0.000 0.000 0.282 74 G C -0.375 174.575 174.900 0.082 0.000 1.299 74 G CA 0.136 45.279 45.100 0.073 0.000 1.018 74 G HN 1.479 nan 8.290 nan 0.000 0.478 75 S N -0.713 115.062 115.700 0.125 0.000 2.767 75 S HA 1.057 5.527 4.470 0.000 0.000 0.300 75 S C 0.132 174.827 174.600 0.158 0.000 1.123 75 S CA 0.732 59.017 58.200 0.141 0.000 0.992 75 S CB 1.834 65.146 63.200 0.186 0.000 1.138 75 S HN 2.685 nan 8.310 nan 0.000 0.550 76 A N -0.548 122.362 122.820 0.150 0.000 2.586 76 A HA 0.732 5.052 4.320 0.000 0.000 0.291 76 A C -0.286 177.349 177.584 0.086 0.000 1.062 76 A CA -0.492 51.611 52.037 0.110 0.000 0.666 76 A CB 0.444 19.484 19.000 0.067 0.000 1.281 76 A HN 1.577 nan 8.150 nan 0.000 0.421 77 G N 0.097 108.910 108.800 0.021 0.000 2.332 77 G HA2 0.695 4.655 3.960 0.000 0.000 0.310 77 G HA3 0.695 4.655 3.960 0.000 0.000 0.310 77 G C 0.171 175.057 174.900 -0.023 0.000 1.123 77 G CA 0.347 45.436 45.100 -0.017 0.000 0.873 77 G HN 1.780 nan 8.290 nan 0.000 0.460 78 A N 2.110 124.921 122.820 -0.015 0.000 2.401 78 A HA 0.548 4.868 4.320 0.000 0.000 0.259 78 A C 0.936 178.505 177.584 -0.026 0.000 1.103 78 A CA -0.419 51.608 52.037 -0.018 0.000 0.789 78 A CB 0.528 19.517 19.000 -0.019 0.000 1.035 78 A HN 0.701 nan 8.150 nan 0.000 0.491 79 L N 0.851 122.062 121.223 -0.021 0.000 2.642 79 L HA 0.152 4.492 4.340 0.000 0.000 0.233 79 L C 0.443 177.308 176.870 -0.007 0.000 1.077 79 L CA 0.003 54.832 54.840 -0.018 0.000 0.879 79 L CB 0.155 42.205 42.059 -0.015 0.000 1.151 79 L HN 0.673 nan 8.230 nan 0.000 0.495 80 D N 1.516 121.913 120.400 -0.005 0.000 2.325 80 D HA -0.023 4.617 4.640 0.000 0.000 0.251 80 D C 1.078 177.373 176.300 -0.008 0.000 1.196 80 D CA -0.016 53.983 54.000 -0.002 0.000 0.866 80 D CB 1.236 42.036 40.800 0.000 0.000 1.101 80 D HN 0.176 nan 8.370 nan 0.000 0.476 81 E N 1.962 122.158 120.200 -0.007 0.000 2.331 81 E HA -0.188 4.162 4.350 0.000 0.000 0.199 81 E C 1.314 177.907 176.600 -0.012 0.000 1.008 81 E CA 0.594 56.988 56.400 -0.010 0.000 0.843 81 E CB -0.495 29.201 29.700 -0.007 0.000 0.761 81 E HN 0.418 nan 8.360 nan 0.000 0.507 82 S N 0.209 115.902 115.700 -0.011 0.000 2.562 82 S HA 0.088 4.558 4.470 0.000 0.000 0.221 82 S C 1.080 175.669 174.600 -0.020 0.000 0.975 82 S CA -0.336 57.856 58.200 -0.013 0.000 0.918 82 S CB -0.344 62.850 63.200 -0.009 0.000 0.772 82 S HN 0.110 nan 8.310 nan 0.000 0.531 83 L N 2.497 123.707 121.223 -0.022 0.000 2.395 83 L HA 0.457 4.797 4.340 0.000 0.000 0.269 83 L C 0.003 176.845 176.870 -0.047 0.000 1.133 83 L CA -0.576 54.246 54.840 -0.030 0.000 0.812 83 L CB 0.507 42.552 42.059 -0.024 0.000 1.125 83 L HN 0.231 nan 8.230 nan 0.000 0.452 84 N N 0.292 118.954 118.700 -0.063 0.000 2.328 84 N HA 0.362 5.102 4.740 0.000 0.000 0.299 84 N C -0.852 174.573 175.510 -0.141 0.000 1.179 84 N CA -0.573 52.415 53.050 -0.103 0.000 0.793 84 N CB 2.345 40.772 38.487 -0.100 0.000 1.366 84 N HN 0.312 nan 8.380 nan 0.000 0.493 85 V N -1.351 118.414 119.914 -0.248 0.000 2.694 85 V HA 0.388 4.508 4.120 0.000 0.000 0.306 85 V C 1.373 177.333 176.094 -0.224 0.000 1.054 85 V CA 0.668 62.776 62.300 -0.320 0.000 1.161 85 V CB -0.079 31.268 31.823 -0.793 0.000 0.916 85 V HN 1.028 nan 8.190 nan 0.000 0.490 86 G N 2.598 111.326 108.800 -0.120 0.000 2.234 86 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 86 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 86 G C -0.084 174.792 174.900 -0.039 0.000 0.997 86 G CA 0.160 45.225 45.100 -0.059 0.000 0.623 86 G HN 0.897 nan 8.290 nan 0.000 0.514 87 D N 0.838 121.209 120.400 -0.048 0.000 2.414 87 D HA 0.425 5.065 4.640 0.000 0.000 0.242 87 D C 0.863 177.155 176.300 -0.013 0.000 1.129 87 D CA 0.042 54.024 54.000 -0.029 0.000 0.885 87 D CB 1.599 42.379 40.800 -0.032 0.000 1.198 87 D HN 0.211 nan 8.370 nan 0.000 0.437 88 V N 3.134 123.044 119.914 -0.007 0.000 2.649 88 V HA 0.221 4.341 4.120 0.000 0.000 0.292 88 V C 0.427 176.524 176.094 0.006 0.000 1.055 88 V CA -0.459 61.842 62.300 0.003 0.000 1.023 88 V CB 0.826 32.651 31.823 0.003 0.000 0.992 88 V HN 0.283 nan 8.190 nan 0.000 0.480 89 L N 6.076 127.308 121.223 0.014 0.000 2.325 89 L HA 0.602 4.942 4.340 0.000 0.000 0.281 89 L C -0.606 176.279 176.870 0.025 0.000 1.004 89 L CA -0.194 54.657 54.840 0.019 0.000 0.823 89 L CB 1.569 43.642 42.059 0.025 0.000 1.236 89 L HN 0.456 nan 8.230 nan 0.000 0.415 90 I N 2.306 122.888 120.570 0.019 0.000 2.378 90 I HA 0.252 4.422 4.170 0.000 0.000 0.291 90 I C 0.355 176.486 176.117 0.023 0.000 0.992 90 I CA -0.437 60.874 61.300 0.019 0.000 1.154 90 I CB 2.150 40.153 38.000 0.006 0.000 1.315 90 I HN 0.622 nan 8.210 nan 0.000 0.448 91 S N 2.883 118.605 115.700 0.036 0.000 2.528 91 S HA 0.146 4.616 4.470 0.000 0.000 0.277 91 S C 0.157 174.763 174.600 0.010 0.000 1.297 91 S CA -0.500 57.731 58.200 0.051 0.000 1.052 91 S CB 1.915 65.194 63.200 0.131 0.000 0.917 91 S HN 0.669 nan 8.310 nan 0.000 0.492 92 D N 1.327 121.739 120.400 0.021 0.000 2.725 92 D HA 0.073 4.714 4.640 0.000 0.000 0.269 92 D C -0.104 176.214 176.300 0.030 0.000 1.018 92 D CA 0.858 54.862 54.000 0.006 0.000 0.956 92 D CB 0.233 41.041 40.800 0.013 0.000 1.141 92 D HN 0.811 nan 8.370 nan 0.000 0.478 93 D N -0.137 120.298 120.400 0.058 0.000 2.493 93 D HA 0.431 5.071 4.640 0.000 0.000 0.239 93 D C -0.206 176.156 176.300 0.104 0.000 1.049 93 D CA -1.004 53.053 54.000 0.094 0.000 1.008 93 D CB 2.041 42.877 40.800 0.059 0.000 1.398 93 D HN -0.019 nan 8.370 nan 0.000 0.513 94 V N -3.490 116.498 119.914 0.123 0.000 2.925 94 V HA 0.854 4.974 4.120 0.000 0.000 0.311 94 V C -0.944 175.120 176.094 -0.050 0.000 1.104 94 V CA -0.840 61.486 62.300 0.043 0.000 0.954 94 V CB 1.783 33.648 31.823 0.070 0.000 1.022 94 V HN 0.674 nan 8.190 nan 0.000 0.427 95 K N 2.162 122.460 120.400 -0.170 0.000 2.536 95 K HA 0.618 4.938 4.320 0.000 0.000 0.269 95 K C -1.962 174.439 176.600 -0.332 0.000 0.965 95 K CA -0.739 55.397 56.287 -0.253 0.000 0.860 95 K CB 2.409 34.808 32.500 -0.169 0.000 1.423 95 K HN 0.678 nan 8.250 nan 0.000 0.438 96 Y N 1.418 121.640 120.300 -0.131 0.000 2.319 96 Y HA 0.080 4.630 4.550 0.000 0.000 0.328 96 Y C 1.426 177.185 175.900 -0.236 0.000 1.133 96 Y CA -0.040 57.941 58.100 -0.199 0.000 1.265 96 Y CB 0.531 38.894 38.460 -0.161 0.000 1.218 96 Y HN 0.744 nan 8.280 nan 0.000 0.508 97 H N -1.623 117.446 119.070 -0.002 0.000 2.575 97 H HA 0.136 4.692 4.556 0.000 0.000 0.267 97 H C 0.212 175.729 175.328 0.316 0.000 0.966 97 H CA 0.554 56.674 56.048 0.121 0.000 1.165 97 H CB 0.155 29.923 29.762 0.010 0.000 1.433 97 H HN 0.533 nan 8.280 nan 0.000 0.544 98 D N 0.381 120.692 120.400 -0.148 0.000 2.440 98 D HA 0.242 4.882 4.640 0.000 0.000 0.216 98 D C 0.261 176.487 176.300 -0.123 0.000 1.150 98 D CA -0.207 53.768 54.000 -0.041 0.000 0.832 98 D CB -0.171 40.532 40.800 -0.163 0.000 0.992 98 D HN 0.397 nan 8.370 nan 0.000 0.502 99 A N 0.603 123.288 122.820 -0.224 0.000 2.260 99 A HA 0.448 4.768 4.320 0.000 0.000 0.312 99 A C -0.803 176.564 177.584 -0.362 0.000 1.321 99 A CA -0.593 51.294 52.037 -0.251 0.000 0.928 99 A CB 0.633 19.511 19.000 -0.204 0.000 1.158 99 A HN 0.042 nan 8.150 nan 0.000 0.542 100 D N 2.798 123.087 120.400 -0.186 0.000 2.446 100 D HA 0.527 5.167 4.640 0.000 0.000 0.251 100 D C 0.117 176.440 176.300 0.039 0.000 1.137 100 D CA 0.127 54.075 54.000 -0.087 0.000 0.890 100 D CB 1.188 42.062 40.800 0.124 0.000 1.071 100 D HN 0.411 nan 8.370 nan 0.000 0.528 101 A N 2.758 125.631 122.820 0.087 0.000 2.637 101 A HA 0.166 4.486 4.320 0.000 0.000 0.293 101 A C 1.550 179.330 177.584 0.326 0.000 1.216 101 A CA 0.066 52.248 52.037 0.242 0.000 0.956 101 A CB -0.333 18.820 19.000 0.256 0.000 1.174 101 A HN 0.475 nan 8.150 nan 0.000 0.525 102 T N -2.949 111.729 114.554 0.206 0.000 2.977 102 T HA -0.047 4.303 4.350 0.000 0.000 0.271 102 T C 1.775 176.525 174.700 0.084 0.000 1.105 102 T CA 1.386 63.593 62.100 0.177 0.000 1.116 102 T CB -0.344 68.627 68.868 0.171 0.000 0.878 102 T HN 0.595 nan 8.240 nan 0.000 0.509 103 A N 0.879 123.698 122.820 -0.001 0.000 2.024 103 A HA 0.124 4.444 4.320 0.000 0.000 0.220 103 A C 1.653 179.087 177.584 -0.251 0.000 1.164 103 A CA 0.942 52.871 52.037 -0.181 0.000 0.643 103 A CB -0.938 17.855 19.000 -0.345 0.000 0.806 103 A HN 0.574 nan 8.150 nan 0.000 0.451 104 F N -1.207 118.769 119.950 0.042 0.000 2.765 104 F HA 0.368 4.895 4.527 0.000 0.000 0.302 104 F C 1.836 177.497 175.800 -0.232 0.000 1.111 104 F CA 0.465 58.430 58.000 -0.058 0.000 1.359 104 F CB 0.171 39.183 39.000 0.020 0.000 1.097 104 F HN 0.353 nan 8.300 nan 0.000 0.577 105 G N -1.146 107.651 108.800 -0.006 0.000 2.176 105 G HA2 -0.288 3.672 3.960 0.000 0.000 0.232 105 G HA3 -0.288 3.672 3.960 0.000 0.000 0.232 105 G C 0.075 174.919 174.900 -0.093 0.000 0.986 105 G CA -0.561 44.491 45.100 -0.079 0.000 0.643 105 G HN 0.224 nan 8.290 nan 0.000 0.522 106 Y N 1.498 121.864 120.300 0.111 0.000 2.357 106 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 106 Y C 1.177 177.119 175.900 0.071 0.000 1.260 106 Y CA -0.520 57.627 58.100 0.078 0.000 1.425 106 Y CB 0.465 38.973 38.460 0.081 0.000 1.326 106 Y HN 0.079 nan 8.280 nan 0.000 0.580 107 E N 0.721 121.064 120.200 0.239 0.000 2.383 107 E HA -0.071 4.280 4.350 0.000 0.000 0.264 107 E C -0.930 175.779 176.600 0.183 0.000 1.050 107 E CA -0.343 56.158 56.400 0.169 0.000 0.896 107 E CB 0.317 30.093 29.700 0.127 0.000 0.982 107 E HN 0.567 nan 8.360 nan 0.000 0.424 108 Y N 0.631 120.981 120.300 0.083 0.000 2.712 108 Y HA 0.142 4.692 4.550 0.000 0.000 0.333 108 Y C 1.458 177.474 175.900 0.195 0.000 1.225 108 Y CA 1.898 60.056 58.100 0.098 0.000 1.499 108 Y CB 0.280 38.744 38.460 0.006 0.000 1.288 108 Y HN 0.720 nan 8.280 nan 0.000 0.575 109 G N 3.634 112.153 108.800 -0.468 0.000 2.217 109 G HA2 -0.309 3.652 3.960 0.000 0.000 0.246 109 G HA3 -0.309 3.652 3.960 0.000 0.000 0.246 109 G C 0.152 175.065 174.900 0.022 0.000 0.990 109 G CA 0.199 45.242 45.100 -0.095 0.000 0.627 109 G HN 0.788 nan 8.290 nan 0.000 0.522 110 Q N 1.052 120.849 119.800 -0.005 0.000 2.279 110 Q HA 0.547 4.888 4.340 0.000 0.000 0.256 110 Q C 0.326 176.258 176.000 -0.114 0.000 0.937 110 Q CA -0.876 54.912 55.803 -0.026 0.000 0.933 110 Q CB 0.389 29.131 28.738 0.006 0.000 1.189 110 Q HN 0.231 nan 8.270 nan 0.000 0.417 111 I N 6.440 126.955 120.570 -0.092 0.000 2.496 111 I HA 0.176 4.346 4.170 0.000 0.000 0.285 111 I C -2.000 173.863 176.117 -0.424 0.000 1.080 111 I CA -2.353 58.840 61.300 -0.179 0.000 1.404 111 I CB 0.442 38.421 38.000 -0.034 0.000 1.403 111 I HN 0.569 nan 8.210 nan 0.000 0.539 112 P HA -0.053 nan 4.420 nan 0.000 0.260 112 P C 0.090 177.104 177.300 -0.477 0.000 1.172 112 P CA 0.539 63.028 63.100 -1.019 0.000 0.760 112 P CB 0.264 31.631 31.700 -0.556 0.000 0.773 113 Q N -1.029 118.563 119.800 -0.347 0.000 2.374 113 Q HA -0.180 4.160 4.340 0.000 0.000 0.218 113 Q C 0.060 176.027 176.000 -0.055 0.000 0.691 113 Q CA 1.372 57.140 55.803 -0.058 0.000 1.340 113 Q CB -1.614 27.110 28.738 -0.024 0.000 1.498 113 Q HN 0.518 nan 8.270 nan 0.000 0.739 114 M N -0.120 119.407 119.600 -0.122 0.000 2.649 114 M HA 0.518 4.998 4.480 0.000 0.000 0.294 114 M C -1.978 174.203 176.300 -0.199 0.000 1.206 114 M CA -2.216 53.014 55.300 -0.116 0.000 0.928 114 M CB -0.279 32.298 32.600 -0.039 0.000 1.571 114 M HN -0.315 nan 8.290 nan 0.000 0.501 115 P HA 0.115 nan 4.420 nan 0.000 0.272 115 P C 0.949 177.975 177.300 -0.456 0.000 1.223 115 P CA -0.281 62.552 63.100 -0.445 0.000 0.784 115 P CB 0.528 31.798 31.700 -0.716 0.000 0.923 116 V N 0.599 120.345 119.914 -0.281 0.000 2.407 116 V HA -0.100 4.020 4.120 0.000 0.000 0.248 116 V C 1.064 176.981 176.094 -0.295 0.000 1.055 116 V CA 2.417 64.605 62.300 -0.188 0.000 1.049 116 V CB -1.022 30.765 31.823 -0.060 0.000 0.662 116 V HN 0.715 nan 8.190 nan 0.000 0.455 117 A N -1.548 121.012 122.820 -0.434 0.000 2.527 117 A HA 0.796 5.117 4.320 0.000 0.000 0.293 117 A C -1.470 175.686 177.584 -0.714 0.000 1.117 117 A CA -0.506 51.272 52.037 -0.433 0.000 0.723 117 A CB 1.291 20.203 19.000 -0.145 0.000 1.313 117 A HN 0.099 nan 8.150 nan 0.000 0.411 118 F N 0.379 120.298 119.950 -0.052 0.000 2.492 118 F HA 0.548 5.075 4.527 0.000 0.000 0.327 118 F C 0.352 176.277 175.800 0.208 0.000 1.079 118 F CA -0.482 57.551 58.000 0.055 0.000 0.967 118 F CB 1.978 40.978 39.000 -0.001 0.000 1.169 118 F HN 0.355 nan 8.300 nan 0.000 0.472 119 Q N 1.674 121.729 119.800 0.424 0.000 2.325 119 Q HA 0.374 4.714 4.340 0.000 0.000 0.262 119 Q C -0.540 175.473 176.000 0.022 0.000 0.968 119 Q CA -0.541 55.390 55.803 0.213 0.000 0.877 119 Q CB 1.959 30.769 28.738 0.119 0.000 1.253 119 Q HN 0.662 nan 8.270 nan 0.000 0.448 120 S N 1.152 116.676 115.700 -0.294 0.000 2.573 120 S HA 0.032 4.502 4.470 0.000 0.000 0.277 120 S C 0.467 174.812 174.600 -0.426 0.000 1.346 120 S CA -0.233 57.448 58.200 -0.865 0.000 1.034 120 S CB 0.630 63.467 63.200 -0.605 0.000 0.879 120 S HN 0.570 nan 8.310 nan 0.000 0.528 121 S N 1.177 116.619 115.700 -0.430 0.000 2.509 121 S HA 0.040 4.511 4.470 0.000 0.000 0.287 121 S C 1.206 175.726 174.600 -0.133 0.000 1.248 121 S CA -0.343 57.743 58.200 -0.190 0.000 1.089 121 S CB 0.040 63.156 63.200 -0.140 0.000 0.900 121 S HN 0.635 nan 8.310 nan 0.000 0.496 122 K N 5.075 125.426 120.400 -0.081 0.000 2.103 122 K HA -0.077 4.243 4.320 0.000 0.000 0.207 122 K C -0.957 175.616 176.600 -0.046 0.000 1.048 122 K CA 1.533 57.786 56.287 -0.056 0.000 0.930 122 K CB -0.844 31.637 32.500 -0.032 0.000 0.716 122 K HN 0.501 nan 8.250 nan 0.000 0.444 123 P HA -0.121 nan 4.420 nan 0.000 0.220 123 P C 1.077 178.357 177.300 -0.034 0.000 1.148 123 P CA 1.037 64.120 63.100 -0.029 0.000 0.803 123 P CB 0.119 31.807 31.700 -0.021 0.000 0.782 124 L N -1.643 119.549 121.223 -0.052 0.000 2.131 124 L HA -0.072 4.268 4.340 0.000 0.000 0.206 124 L C 2.312 179.153 176.870 -0.050 0.000 1.087 124 L CA 1.019 55.828 54.840 -0.051 0.000 0.767 124 L CB -0.648 41.367 42.059 -0.074 0.000 0.917 124 L HN -0.068 nan 8.230 nan 0.000 0.441 125 I N 0.591 121.123 120.570 -0.063 0.000 2.179 125 I HA -0.286 3.884 4.170 0.000 0.000 0.242 125 I C 3.145 179.244 176.117 -0.030 0.000 1.088 125 I CA 1.733 63.004 61.300 -0.049 0.000 1.357 125 I CB -0.726 37.242 38.000 -0.053 0.000 1.051 125 I HN 0.345 nan 8.210 nan 0.000 0.409 126 E N 1.322 121.506 120.200 -0.027 0.000 2.077 126 E HA -0.305 4.045 4.350 0.000 0.000 0.193 126 E C 2.071 178.662 176.600 -0.014 0.000 0.989 126 E CA 1.833 58.222 56.400 -0.018 0.000 0.800 126 E CB -0.515 29.175 29.700 -0.016 0.000 0.746 126 E HN 0.339 nan 8.360 nan 0.000 0.452 127 K N -0.035 120.356 120.400 -0.016 0.000 2.025 127 K HA 0.001 4.321 4.320 0.000 0.000 0.207 127 K C 2.088 178.683 176.600 -0.009 0.000 1.049 127 K CA 1.328 57.608 56.287 -0.011 0.000 0.933 127 K CB -0.681 31.812 32.500 -0.011 0.000 0.714 127 K HN 0.263 nan 8.250 nan 0.000 0.438 128 V N 0.208 120.116 119.914 -0.011 0.000 2.809 128 V HA -0.134 3.986 4.120 0.000 0.000 0.256 128 V C 1.628 177.718 176.094 -0.006 0.000 1.080 128 V CA 1.849 64.145 62.300 -0.007 0.000 1.102 128 V CB -0.266 31.554 31.823 -0.006 0.000 0.705 128 V HN 0.363 nan 8.190 nan 0.000 0.475 129 S N -0.291 115.404 115.700 -0.008 0.000 2.383 129 S HA -0.205 4.265 4.470 0.000 0.000 0.227 129 S C 1.806 176.403 174.600 -0.005 0.000 1.026 129 S CA 1.722 59.918 58.200 -0.007 0.000 0.981 129 S CB -0.174 63.021 63.200 -0.008 0.000 0.818 129 S HN 0.748 nan 8.310 nan 0.000 0.472 130 Q N 0.313 120.109 119.800 -0.005 0.000 2.083 130 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 130 Q C 2.291 178.289 176.000 -0.004 0.000 0.969 130 Q CA 1.174 56.975 55.803 -0.004 0.000 0.838 130 Q CB -0.355 28.380 28.738 -0.004 0.000 0.900 130 Q HN 0.343 nan 8.270 nan 0.000 0.436 131 V N 1.275 121.187 119.914 -0.003 0.000 2.255 131 V HA -0.259 3.861 4.120 0.000 0.000 0.247 131 V C 2.473 178.566 176.094 -0.002 0.000 1.051 131 V CA 2.008 64.307 62.300 -0.002 0.000 1.018 131 V CB -0.821 31.001 31.823 -0.002 0.000 0.641 131 V HN 0.389 nan 8.190 nan 0.000 0.445 132 V N -1.454 118.458 119.914 -0.002 0.000 2.490 132 V HA -0.332 3.789 4.120 0.000 0.000 0.250 132 V C 2.234 178.327 176.094 -0.003 0.000 1.061 132 V CA 2.405 64.704 62.300 -0.002 0.000 1.064 132 V CB -0.973 30.849 31.823 -0.002 0.000 0.670 132 V HN 0.608 nan 8.190 nan 0.000 0.461 133 Q N 0.051 119.850 119.800 -0.003 0.000 2.046 133 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 133 Q C 2.445 178.444 176.000 -0.003 0.000 0.975 133 Q CA 1.983 57.784 55.803 -0.003 0.000 0.836 133 Q CB -0.198 28.538 28.738 -0.003 0.000 0.896 133 Q HN 0.768 nan 8.270 nan 0.000 0.428 134 Q N -0.610 119.188 119.800 -0.003 0.000 2.364 134 Q HA -0.117 4.223 4.340 0.000 0.000 0.207 134 Q C 1.601 177.599 176.000 -0.002 0.000 0.970 134 Q CA 0.625 56.426 55.803 -0.002 0.000 0.888 134 Q CB 0.269 29.006 28.738 -0.002 0.000 0.951 134 Q HN 0.392 nan 8.270 nan 0.000 0.469 135 Q N -0.147 119.652 119.800 -0.002 0.000 2.392 135 Q HA 0.005 4.345 4.340 0.000 0.000 0.203 135 Q C -0.040 175.959 176.000 -0.003 0.000 0.917 135 Q CA 0.213 56.015 55.803 -0.002 0.000 0.939 135 Q CB 0.667 29.403 28.738 -0.002 0.000 1.063 135 Q HN 0.261 nan 8.270 nan 0.000 0.516 136 Q N 0.003 119.801 119.800 -0.003 0.000 2.451 136 Q HA -0.193 4.148 4.340 0.000 0.000 0.305 136 Q C -0.836 175.162 176.000 -0.004 0.000 1.345 136 Q CA 0.729 56.530 55.803 -0.003 0.000 0.854 136 Q CB -2.171 26.565 28.738 -0.003 0.000 1.162 136 Q HN 0.372 nan 8.270 nan 0.000 0.440 137 L N 0.521 121.741 121.223 -0.004 0.000 2.313 137 L HA 0.330 4.670 4.340 0.000 0.000 0.283 137 L C 0.749 177.615 176.870 -0.007 0.000 1.013 137 L CA -0.606 54.231 54.840 -0.005 0.000 0.816 137 L CB 1.686 43.742 42.059 -0.004 0.000 1.236 137 L HN -0.096 nan 8.230 nan 0.000 0.419 138 T N 2.919 117.467 114.554 -0.010 0.000 2.908 138 T HA 0.394 4.745 4.350 0.000 0.000 0.301 138 T C 0.205 174.899 174.700 -0.010 0.000 1.019 138 T CA -0.004 62.089 62.100 -0.011 0.000 1.152 138 T CB 0.692 69.550 68.868 -0.017 0.000 0.966 138 T HN 0.727 nan 8.240 nan 0.000 0.540 139 A N 3.324 126.139 122.820 -0.007 0.000 2.602 139 A HA 0.859 5.180 4.320 0.000 0.000 0.290 139 A C -0.931 176.651 177.584 -0.003 0.000 1.114 139 A CA -0.929 51.105 52.037 -0.005 0.000 0.683 139 A CB 1.841 20.840 19.000 -0.002 0.000 1.281 139 A HN 0.683 nan 8.150 nan 0.000 0.416 140 K N 0.220 120.619 120.400 -0.000 0.000 2.542 140 K HA 0.595 4.915 4.320 0.000 0.000 0.259 140 K C -1.934 174.669 176.600 0.005 0.000 0.932 140 K CA -0.485 55.803 56.287 0.001 0.000 0.820 140 K CB 2.289 34.789 32.500 0.000 0.000 1.345 140 K HN 0.555 nan 8.250 nan 0.000 0.432 141 V N 2.423 122.340 119.914 0.004 0.000 2.472 141 V HA 0.866 4.986 4.120 0.000 0.000 0.290 141 V C 0.495 176.596 176.094 0.011 0.000 1.037 141 V CA 0.162 62.466 62.300 0.006 0.000 0.908 141 V CB 1.117 32.941 31.823 0.001 0.000 0.985 141 V HN 0.994 nan 8.190 nan 0.000 0.454 142 G N 2.944 111.754 108.800 0.016 0.000 2.342 142 G HA2 0.428 4.388 3.960 0.000 0.000 0.297 142 G HA3 0.428 4.388 3.960 0.000 0.000 0.297 142 G C -1.699 173.218 174.900 0.029 0.000 1.313 142 G CA -0.971 44.142 45.100 0.021 0.000 0.830 142 G HN 0.724 nan 8.290 nan 0.000 0.506 143 L N 0.700 121.943 121.223 0.032 0.000 2.410 143 L HA 0.643 4.983 4.340 0.000 0.000 0.273 143 L C -0.160 176.720 176.870 0.017 0.000 1.144 143 L CA -0.029 54.830 54.840 0.032 0.000 0.863 143 L CB -0.062 42.024 42.059 0.045 0.000 1.140 143 L HN 0.354 nan 8.230 nan 0.000 0.463 144 I N 6.125 126.703 120.570 0.014 0.000 2.404 144 I HA 0.412 4.582 4.170 0.000 0.000 0.293 144 I C -0.420 175.670 176.117 -0.044 0.000 0.992 144 I CA -1.008 60.292 61.300 0.000 0.000 1.149 144 I CB 1.842 39.861 38.000 0.031 0.000 1.315 144 I HN 0.522 nan 8.210 nan 0.000 0.446 145 V N 2.107 121.984 119.914 -0.062 0.000 2.667 145 V HA 0.728 4.848 4.120 0.000 0.000 0.308 145 V C -0.137 175.996 176.094 0.063 0.000 1.048 145 V CA -0.265 61.980 62.300 -0.092 0.000 0.928 145 V CB 1.597 33.278 31.823 -0.238 0.000 1.004 145 V HN 0.720 nan 8.190 nan 0.000 0.444 146 S N 1.781 117.511 115.700 0.050 0.000 2.600 146 S HA 1.008 5.478 4.470 0.000 0.000 0.300 146 S C 0.115 174.681 174.600 -0.057 0.000 1.087 146 S CA -0.109 58.145 58.200 0.090 0.000 0.965 146 S CB 1.795 65.035 63.200 0.067 0.000 1.089 146 S HN 1.587 nan 8.310 nan 0.000 0.496 147 G N -0.150 108.612 108.800 -0.063 0.000 2.600 147 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 147 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 147 G C -1.682 173.195 174.900 -0.039 0.000 1.408 147 G CA -0.564 44.386 45.100 -0.250 0.000 0.782 147 G HN 0.500 nan 8.290 nan 0.000 0.482 148 D N 0.308 120.677 120.400 -0.052 0.000 2.587 148 D HA 0.420 5.061 4.640 0.000 0.000 0.233 148 D C 0.130 176.455 176.300 0.042 0.000 1.213 148 D CA 0.267 54.264 54.000 -0.005 0.000 0.827 148 D CB 0.528 41.306 40.800 -0.037 0.000 1.006 148 D HN 0.180 nan 8.370 nan 0.000 0.490 149 S N -0.180 115.574 115.700 0.091 0.000 2.570 149 S HA 0.421 4.891 4.470 0.000 0.000 0.286 149 S C -0.845 173.849 174.600 0.156 0.000 1.099 149 S CA -0.744 57.532 58.200 0.127 0.000 0.913 149 S CB 1.851 65.134 63.200 0.138 0.000 1.085 149 S HN 0.134 nan 8.310 nan 0.000 0.480 150 F N 3.516 123.473 119.950 0.011 0.000 2.411 150 F HA 0.495 5.022 4.527 0.000 0.000 0.350 150 F C -0.439 175.361 175.800 0.001 0.000 1.114 150 F CA -0.921 57.067 58.000 -0.020 0.000 1.135 150 F CB 0.382 39.332 39.000 -0.083 0.000 1.120 150 F HN 0.335 nan 8.300 nan 0.000 0.495 151 I N 6.518 126.729 120.570 -0.600 0.000 2.278 151 I HA 0.216 4.386 4.170 0.000 0.000 0.296 151 I C 0.943 176.758 176.117 -0.504 0.000 1.121 151 I CA -0.100 60.961 61.300 -0.398 0.000 1.267 151 I CB -0.059 37.744 38.000 -0.328 0.000 1.447 151 I HN 0.855 nan 8.210 nan 0.000 0.509 152 G N 4.207 112.926 108.800 -0.135 0.000 4.432 152 G HA2 0.395 4.355 3.960 0.000 0.000 0.294 152 G HA3 0.395 4.355 3.960 0.000 0.000 0.294 152 G C -0.075 174.868 174.900 0.071 0.000 1.141 152 G CA -0.095 45.044 45.100 0.066 0.000 0.895 152 G HN 0.606 nan 8.290 nan 0.000 0.548 153 S N -1.701 114.007 115.700 0.012 0.000 2.547 153 S HA 0.351 4.821 4.470 0.000 0.000 0.270 153 S C 0.559 175.157 174.600 -0.002 0.000 1.150 153 S CA -0.454 57.759 58.200 0.021 0.000 0.850 153 S CB 1.706 64.924 63.200 0.030 0.000 1.118 153 S HN 0.040 nan 8.310 nan 0.000 0.461 154 V N 1.591 121.508 119.914 0.004 0.000 2.490 154 V HA -0.126 3.994 4.120 0.000 0.000 0.250 154 V C 2.698 178.788 176.094 -0.007 0.000 1.061 154 V CA 2.360 64.658 62.300 -0.003 0.000 1.064 154 V CB -1.018 30.807 31.823 0.003 0.000 0.670 154 V HN 1.046 nan 8.190 nan 0.000 0.461 155 E N 0.145 120.345 120.200 0.000 0.000 2.051 155 E HA -0.295 4.055 4.350 0.000 0.000 0.192 155 E C 2.272 178.870 176.600 -0.003 0.000 0.991 155 E CA 1.703 58.104 56.400 0.001 0.000 0.799 155 E CB -0.126 29.579 29.700 0.008 0.000 0.748 155 E HN 0.681 nan 8.360 nan 0.000 0.449 156 Q N -0.055 119.742 119.800 -0.006 0.000 2.124 156 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 156 Q C 2.326 178.298 176.000 -0.048 0.000 0.977 156 Q CA 1.438 57.231 55.803 -0.017 0.000 0.850 156 Q CB -0.141 28.582 28.738 -0.025 0.000 0.901 156 Q HN 0.179 nan 8.270 nan 0.000 0.429 157 R N 0.220 120.690 120.500 -0.051 0.000 2.075 157 R HA -0.134 4.206 4.340 0.000 0.000 0.232 157 R C 2.185 178.464 176.300 -0.035 0.000 1.126 157 R CA 1.063 57.126 56.100 -0.062 0.000 0.963 157 R CB 0.165 30.433 30.300 -0.053 0.000 0.858 157 R HN 0.192 nan 8.270 nan 0.000 0.435 158 Q N 0.677 120.464 119.800 -0.021 0.000 2.124 158 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 158 Q C 1.851 177.844 176.000 -0.012 0.000 0.977 158 Q CA 1.433 57.227 55.803 -0.014 0.000 0.850 158 Q CB -0.114 28.617 28.738 -0.013 0.000 0.901 158 Q HN 0.331 nan 8.270 nan 0.000 0.429 159 K N 0.526 120.921 120.400 -0.009 0.000 2.057 159 K HA -0.106 4.214 4.320 0.000 0.000 0.207 159 K C 2.085 178.702 176.600 0.029 0.000 1.049 159 K CA 0.957 57.243 56.287 -0.002 0.000 0.931 159 K CB -0.084 32.427 32.500 0.019 0.000 0.714 159 K HN 0.112 nan 8.250 nan 0.000 0.440 160 I N 1.073 121.668 120.570 0.041 0.000 2.202 160 I HA -0.270 3.900 4.170 0.000 0.000 0.242 160 I C 2.258 178.474 176.117 0.166 0.000 1.091 160 I CA 1.289 62.668 61.300 0.132 0.000 1.368 160 I CB -0.243 37.725 38.000 -0.053 0.000 1.058 160 I HN 0.150 nan 8.210 nan 0.000 0.410 161 K N 1.200 121.640 120.400 0.066 0.000 2.063 161 K HA -0.231 4.089 4.320 0.000 0.000 0.208 161 K C 2.528 179.146 176.600 0.031 0.000 1.048 161 K CA 2.020 58.341 56.287 0.056 0.000 0.928 161 K CB -0.359 32.152 32.500 0.019 0.000 0.713 161 K HN 0.350 nan 8.250 nan 0.000 0.442 162 K N 0.931 121.326 120.400 -0.008 0.000 2.097 162 K HA 0.018 4.338 4.320 0.000 0.000 0.205 162 K C 2.090 178.615 176.600 -0.124 0.000 1.050 162 K CA 1.480 57.733 56.287 -0.058 0.000 0.938 162 K CB -0.772 31.686 32.500 -0.071 0.000 0.718 162 K HN 0.302 nan 8.250 nan 0.000 0.442 163 A N -0.773 121.949 122.820 -0.164 0.000 1.975 163 A HA 0.428 4.748 4.320 0.000 0.000 0.215 163 A C 0.512 177.661 177.584 -0.727 0.000 1.170 163 A CA 0.625 52.385 52.037 -0.460 0.000 0.656 163 A CB 0.114 18.800 19.000 -0.523 0.000 0.821 163 A HN 0.454 nan 8.150 nan 0.000 0.449 164 F N -1.334 118.640 119.950 0.039 0.000 2.769 164 F HA 0.357 4.884 4.527 0.000 0.000 0.358 164 F C -2.165 173.649 175.800 0.023 0.000 1.285 164 F CA -1.887 56.143 58.000 0.051 0.000 1.199 164 F CB 1.336 40.384 39.000 0.080 0.000 1.558 164 F HN -0.015 nan 8.300 nan 0.000 0.583 165 P HA -0.194 nan 4.420 nan 0.000 0.217 165 P C 0.754 178.099 177.300 0.076 0.000 1.148 165 P CA 1.686 64.823 63.100 0.062 0.000 0.828 165 P CB 0.068 31.781 31.700 0.022 0.000 0.783 166 N N -1.621 117.139 118.700 0.100 0.000 2.336 166 N HA 0.190 4.930 4.740 0.000 0.000 0.189 166 N C 0.338 175.900 175.510 0.086 0.000 1.113 166 N CA -0.253 52.846 53.050 0.081 0.000 0.858 166 N CB -0.107 38.423 38.487 0.073 0.000 0.970 166 N HN -0.077 nan 8.380 nan 0.000 0.471 167 A N 0.811 123.703 122.820 0.119 0.000 2.546 167 A HA 0.060 4.381 4.320 0.000 0.000 0.243 167 A C 1.043 178.651 177.584 0.040 0.000 1.063 167 A CA -0.254 51.830 52.037 0.077 0.000 0.757 167 A CB 0.166 19.217 19.000 0.084 0.000 0.991 167 A HN 0.543 nan 8.150 nan 0.000 0.503 168 M N 2.175 121.789 119.600 0.023 0.000 2.466 168 M HA 0.396 4.876 4.480 0.000 0.000 0.265 168 M C 0.527 176.829 176.300 0.003 0.000 1.122 168 M CA 1.467 56.776 55.300 0.014 0.000 1.157 168 M CB 0.113 32.722 32.600 0.015 0.000 1.352 168 M HN 0.867 nan 8.290 nan 0.000 0.464 169 A N -0.230 122.589 122.820 -0.002 0.000 2.599 169 A HA 0.675 4.995 4.320 0.000 0.000 0.290 169 A C -1.696 175.877 177.584 -0.018 0.000 1.101 169 A CA -0.615 51.417 52.037 -0.009 0.000 0.674 169 A CB 1.628 20.632 19.000 0.007 0.000 1.277 169 A HN 0.125 nan 8.150 nan 0.000 0.419 170 V N 0.690 120.588 119.914 -0.027 0.000 2.760 170 V HA 0.859 4.979 4.120 0.000 0.000 0.309 170 V C -1.258 174.838 176.094 0.003 0.000 1.077 170 V CA -0.007 62.279 62.300 -0.023 0.000 0.910 170 V CB 1.864 33.623 31.823 -0.106 0.000 1.008 170 V HN 1.501 nan 8.190 nan 0.000 0.424 171 E N 4.964 125.196 120.200 0.052 0.000 2.394 171 E HA 0.459 4.809 4.350 0.000 0.000 0.266 171 E C -0.296 176.360 176.600 0.093 0.000 1.065 171 E CA -0.626 55.815 56.400 0.069 0.000 0.885 171 E CB 1.081 30.828 29.700 0.079 0.000 1.659 171 E HN 0.411 nan 8.360 nan 0.000 0.462 172 M N -0.405 119.250 119.600 0.091 0.000 2.492 172 M HA 0.251 4.731 4.480 0.000 0.000 0.255 172 M C 0.394 176.733 176.300 0.065 0.000 1.139 172 M CA 0.767 56.116 55.300 0.082 0.000 1.096 172 M CB 0.204 32.855 32.600 0.084 0.000 1.360 172 M HN 0.510 nan 8.290 nan 0.000 0.480 173 E N 0.410 120.641 120.200 0.053 0.000 2.399 173 E HA 0.255 4.605 4.350 0.000 0.000 0.205 173 E C 1.956 178.552 176.600 -0.008 0.000 0.906 173 E CA 0.590 57.008 56.400 0.030 0.000 0.998 173 E CB -0.116 29.599 29.700 0.025 0.000 1.002 173 E HN 0.308 nan 8.360 nan 0.000 0.501 174 A N 0.855 123.669 122.820 -0.011 0.000 1.896 174 A HA -0.307 4.014 4.320 0.000 0.000 0.220 174 A C 2.273 179.753 177.584 -0.174 0.000 1.206 174 A CA 2.601 54.602 52.037 -0.059 0.000 0.647 174 A CB -1.351 17.649 19.000 -0.000 0.000 0.828 174 A HN 0.283 nan 8.150 nan 0.000 0.455 175 T N -0.083 114.367 114.554 -0.174 0.000 2.867 175 T HA 0.090 4.440 4.350 0.000 0.000 0.268 175 T C 2.146 176.635 174.700 -0.352 0.000 1.057 175 T CA 1.404 63.287 62.100 -0.362 0.000 1.136 175 T CB -0.398 68.073 68.868 -0.662 0.000 0.874 175 T HN 0.651 nan 8.240 nan 0.000 0.466 176 A N 1.286 124.060 122.820 -0.076 0.000 1.898 176 A HA 0.026 4.346 4.320 0.000 0.000 0.216 176 A C 2.259 179.748 177.584 -0.158 0.000 1.181 176 A CA 1.040 53.077 52.037 -0.001 0.000 0.620 176 A CB -0.702 18.334 19.000 0.060 0.000 0.819 176 A HN 0.508 nan 8.150 nan 0.000 0.442 177 I N -0.202 120.254 120.570 -0.191 0.000 2.226 177 I HA -0.275 3.896 4.170 0.000 0.000 0.245 177 I C 2.961 178.813 176.117 -0.441 0.000 1.100 177 I CA 1.068 62.228 61.300 -0.232 0.000 1.374 177 I CB -0.347 37.544 38.000 -0.183 0.000 1.057 177 I HN 0.354 nan 8.210 nan 0.000 0.413 178 A N 0.064 122.459 122.820 -0.708 0.000 1.902 178 A HA -0.285 4.035 4.320 0.000 0.000 0.217 178 A C 2.328 179.364 177.584 -0.913 0.000 1.181 178 A CA 1.834 53.202 52.037 -1.114 0.000 0.623 178 A CB -0.710 17.598 19.000 -1.152 0.000 0.818 178 A HN 0.516 nan 8.150 nan 0.000 0.443 179 Q N -0.770 118.399 119.800 -1.051 0.000 2.124 179 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 179 Q C 1.953 177.735 176.000 -0.362 0.000 0.977 179 Q CA 2.029 57.154 55.803 -1.130 0.000 0.850 179 Q CB -0.246 28.097 28.738 -0.658 0.000 0.901 179 Q HN 0.609 nan 8.270 nan 0.000 0.429 180 T N -0.246 114.184 114.554 -0.205 0.000 2.777 180 T HA -0.144 4.206 4.350 0.000 0.000 0.266 180 T C 1.903 176.695 174.700 0.153 0.000 1.040 180 T CA 1.232 63.356 62.100 0.040 0.000 1.141 180 T CB -0.403 68.492 68.868 0.046 0.000 0.868 180 T HN 0.403 nan 8.240 nan 0.000 0.444 181 C N 0.578 119.882 119.300 0.008 0.000 2.435 181 C HA -0.013 4.447 4.460 0.000 0.000 0.279 181 C C 2.381 177.469 174.990 0.163 0.000 1.321 181 C CA -0.064 59.016 59.018 0.104 0.000 1.752 181 C CB -1.273 26.509 27.740 0.069 0.000 1.959 181 C HN 0.646 nan 8.230 nan 0.000 0.500 182 Y N 1.685 121.974 120.300 -0.019 0.000 2.163 182 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 182 Y C 2.580 178.514 175.900 0.056 0.000 1.136 182 Y CA 1.710 59.853 58.100 0.071 0.000 1.147 182 Y CB -0.456 38.070 38.460 0.110 0.000 0.987 182 Y HN 0.252 nan 8.280 nan 0.000 0.509 183 Q N -0.553 119.306 119.800 0.098 0.000 2.170 183 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 183 Q C 1.663 177.483 176.000 -0.300 0.000 0.976 183 Q CA 1.571 57.307 55.803 -0.112 0.000 0.858 183 Q CB -0.443 28.223 28.738 -0.121 0.000 0.907 183 Q HN 0.601 nan 8.270 nan 0.000 0.433 184 F N 0.015 119.931 119.950 -0.056 0.000 2.695 184 F HA 0.188 4.715 4.527 0.000 0.000 0.303 184 F C 0.544 176.311 175.800 -0.055 0.000 1.091 184 F CA -0.306 57.665 58.000 -0.047 0.000 1.300 184 F CB -0.105 38.883 39.000 -0.019 0.000 1.071 184 F HN 0.113 nan 8.300 nan 0.000 0.578 185 N N 1.364 120.092 118.700 0.048 0.000 2.696 185 N HA -0.174 4.566 4.740 0.000 0.000 0.256 185 N C -1.339 174.225 175.510 0.089 0.000 1.031 185 N CA -0.303 52.756 53.050 0.015 0.000 0.730 185 N CB -0.506 37.957 38.487 -0.041 0.000 0.894 185 N HN -0.036 nan 8.380 nan 0.000 0.544 186 V N 1.662 121.658 119.914 0.137 0.000 2.495 186 V HA 0.477 4.597 4.120 0.000 0.000 0.298 186 V C -1.934 174.264 176.094 0.174 0.000 1.031 186 V CA -1.294 61.083 62.300 0.129 0.000 0.871 186 V CB 1.792 33.682 31.823 0.112 0.000 0.988 186 V HN 0.149 nan 8.190 nan 0.000 0.432 187 P HA 0.328 nan 4.420 nan 0.000 0.271 187 P C -0.998 176.408 177.300 0.175 0.000 1.216 187 P CA 0.096 63.268 63.100 0.121 0.000 0.776 187 P CB 0.289 32.015 31.700 0.043 0.000 0.881 188 F N 1.663 121.640 119.950 0.044 0.000 2.650 188 F HA 0.864 5.391 4.527 0.000 0.000 0.320 188 F C -1.709 174.111 175.800 0.034 0.000 1.091 188 F CA -1.436 56.584 58.000 0.035 0.000 0.962 188 F CB 1.127 40.145 39.000 0.031 0.000 1.363 188 F HN 0.242 nan 8.300 nan 0.000 0.482 189 V N 1.613 121.524 119.914 -0.005 0.000 3.000 189 V HA 0.652 4.772 4.120 0.000 0.000 0.300 189 V C -1.858 174.346 176.094 0.183 0.000 1.251 189 V CA -0.695 61.557 62.300 -0.080 0.000 0.972 189 V CB 2.346 34.112 31.823 -0.095 0.000 1.065 189 V HN 0.901 nan 8.190 nan 0.000 0.431 190 V N 6.009 126.028 119.914 0.175 0.000 2.427 190 V HA 0.593 4.713 4.120 0.000 0.000 0.286 190 V C -0.375 175.769 176.094 0.084 0.000 1.034 190 V CA -0.410 61.985 62.300 0.159 0.000 0.893 190 V CB 1.708 33.635 31.823 0.172 0.000 0.982 190 V HN 0.647 nan 8.190 nan 0.000 0.452 191 V N 6.334 126.290 119.914 0.069 0.000 2.380 191 V HA 0.476 4.596 4.120 0.000 0.000 0.268 191 V C 0.128 176.250 176.094 0.045 0.000 1.008 191 V CA -0.526 61.801 62.300 0.046 0.000 0.823 191 V CB 0.772 32.616 31.823 0.035 0.000 1.053 191 V HN 0.860 nan 8.190 nan 0.000 0.446 192 R N 1.857 122.385 120.500 0.046 0.000 2.981 192 R HA 0.979 5.319 4.340 0.000 0.000 0.228 192 R C -0.449 175.872 176.300 0.035 0.000 1.421 192 R CA -0.554 55.574 56.100 0.047 0.000 1.073 192 R CB 1.911 32.246 30.300 0.059 0.000 1.568 192 R HN 0.644 nan 8.270 nan 0.000 0.514 193 A N 0.172 123.014 122.820 0.038 0.000 2.572 193 A HA 0.472 4.792 4.320 0.000 0.000 0.295 193 A C -1.088 176.514 177.584 0.031 0.000 1.072 193 A CA -0.671 51.380 52.037 0.024 0.000 0.691 193 A CB 1.507 20.517 19.000 0.016 0.000 1.291 193 A HN 0.325 nan 8.150 nan 0.000 0.404 194 V N 2.386 122.306 119.914 0.011 0.000 2.529 194 V HA 0.254 4.375 4.120 0.000 0.000 0.292 194 V C 1.339 177.443 176.094 0.016 0.000 1.028 194 V CA 1.195 63.501 62.300 0.010 0.000 1.074 194 V CB 0.739 32.545 31.823 -0.028 0.000 0.958 194 V HN 1.185 nan 8.190 nan 0.000 0.481 195 S N 1.840 117.587 115.700 0.078 0.000 2.520 195 S HA 0.263 4.733 4.470 0.000 0.000 0.219 195 S C 0.103 174.820 174.600 0.196 0.000 1.028 195 S CA 0.137 58.414 58.200 0.127 0.000 0.921 195 S CB 0.078 63.353 63.200 0.125 0.000 0.844 195 S HN 0.946 nan 8.310 nan 0.000 0.495 196 D N -0.559 119.932 120.400 0.151 0.000 2.725 196 D HA 0.313 4.954 4.640 0.000 0.000 0.292 196 D C -0.346 175.992 176.300 0.063 0.000 1.288 196 D CA -0.942 53.152 54.000 0.156 0.000 0.784 196 D CB 0.151 41.122 40.800 0.284 0.000 1.308 196 D HN -0.003 nan 8.370 nan 0.000 0.429 197 L N 0.345 121.597 121.223 0.048 0.000 2.741 197 L HA 0.556 4.896 4.340 0.000 0.000 0.237 197 L C 0.687 177.547 176.870 -0.017 0.000 1.178 197 L CA 0.004 54.848 54.840 0.007 0.000 0.973 197 L CB -0.412 41.651 42.059 0.006 0.000 1.255 197 L HN 0.820 nan 8.230 nan 0.000 0.498 198 A N 1.951 124.746 122.820 -0.040 0.000 2.560 198 A HA -0.237 4.083 4.320 0.000 0.000 0.299 198 A C 0.240 177.780 177.584 -0.072 0.000 1.484 198 A CA 1.150 53.111 52.037 -0.128 0.000 0.749 198 A CB -2.136 16.772 19.000 -0.153 0.000 1.072 198 A HN 0.824 nan 8.150 nan 0.000 0.426 199 N N -1.924 116.769 118.700 -0.012 0.000 3.229 199 N HA 0.624 5.364 4.740 0.000 0.000 0.315 199 N C 1.122 176.660 175.510 0.048 0.000 1.520 199 N CA -0.189 52.867 53.050 0.010 0.000 0.769 199 N CB -0.089 38.409 38.487 0.018 0.000 1.766 199 N HN 0.597 nan 8.380 nan 0.000 0.618 200 G N -1.219 107.610 108.800 0.048 0.000 2.564 200 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 200 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 200 G C 0.349 175.299 174.900 0.085 0.000 1.120 200 G CA 0.655 45.792 45.100 0.063 0.000 0.752 200 G HN 0.685 nan 8.290 nan 0.000 0.558 201 E N -0.605 119.653 120.200 0.098 0.000 2.562 201 E HA 0.331 4.681 4.350 0.000 0.000 0.214 201 E C 2.416 179.121 176.600 0.175 0.000 0.979 201 E CA 0.180 56.651 56.400 0.119 0.000 1.002 201 E CB 0.499 30.263 29.700 0.107 0.000 1.048 201 E HN 0.307 nan 8.360 nan 0.000 0.488 202 A N 2.053 124.991 122.820 0.197 0.000 1.903 202 A HA -0.280 4.040 4.320 0.000 0.000 0.219 202 A C 2.175 180.039 177.584 0.466 0.000 1.191 202 A CA 1.685 53.902 52.037 0.301 0.000 0.638 202 A CB -0.317 18.804 19.000 0.201 0.000 0.823 202 A HN 0.171 nan 8.150 nan 0.000 0.451 203 E N -0.211 120.224 120.200 0.391 0.000 2.077 203 E HA -0.189 4.161 4.350 0.000 0.000 0.193 203 E C 2.059 178.766 176.600 0.179 0.000 0.989 203 E CA 1.664 58.163 56.400 0.165 0.000 0.800 203 E CB -0.278 29.426 29.700 0.007 0.000 0.746 203 E HN 0.716 nan 8.360 nan 0.000 0.452 204 M N -0.234 119.463 119.600 0.162 0.000 2.156 204 M HA -0.111 4.369 4.480 0.000 0.000 0.264 204 M C 2.640 179.035 176.300 0.157 0.000 1.067 204 M CA 1.329 56.703 55.300 0.123 0.000 1.131 204 M CB -0.291 32.363 32.600 0.091 0.000 1.368 204 M HN -0.008 nan 8.290 nan 0.000 0.416 205 S N 0.396 116.238 115.700 0.238 0.000 2.368 205 S HA -0.182 4.288 4.470 0.000 0.000 0.225 205 S C 1.788 176.598 174.600 0.351 0.000 1.030 205 S CA 1.276 59.676 58.200 0.334 0.000 0.999 205 S CB -0.400 63.009 63.200 0.348 0.000 0.844 205 S HN 0.463 nan 8.310 nan 0.000 0.459 206 F N 2.152 122.232 119.950 0.216 0.000 2.095 206 F HA -0.107 4.420 4.527 0.000 0.000 0.298 206 F C 2.250 178.100 175.800 0.084 0.000 1.104 206 F CA 2.231 60.343 58.000 0.186 0.000 1.232 206 F CB -0.467 38.646 39.000 0.189 0.000 0.987 206 F HN 0.307 nan 8.300 nan 0.000 0.475 207 E N 0.065 120.370 120.200 0.175 0.000 2.110 207 E HA -0.198 4.152 4.350 0.000 0.000 0.193 207 E C 2.347 178.859 176.600 -0.148 0.000 0.988 207 E CA 0.963 57.369 56.400 0.011 0.000 0.804 207 E CB -0.407 29.326 29.700 0.055 0.000 0.745 207 E HN 0.530 nan 8.360 nan 0.000 0.458 208 A N 0.486 123.187 122.820 -0.198 0.000 1.898 208 A HA -0.098 4.222 4.320 0.000 0.000 0.216 208 A C 1.403 178.557 177.584 -0.717 0.000 1.181 208 A CA 1.059 52.793 52.037 -0.504 0.000 0.620 208 A CB -0.261 18.317 19.000 -0.703 0.000 0.819 208 A HN 0.184 nan 8.150 nan 0.000 0.442 209 F N -1.133 118.766 119.950 -0.085 0.000 2.668 209 F HA 0.258 4.785 4.527 0.000 0.000 0.301 209 F C 1.348 177.041 175.800 -0.179 0.000 1.106 209 F CA -0.569 57.371 58.000 -0.100 0.000 1.289 209 F CB 0.126 39.096 39.000 -0.050 0.000 1.006 209 F HN 0.179 nan 8.300 nan 0.000 0.535 210 L N 0.759 121.854 121.223 -0.213 0.000 2.012 210 L HA -0.174 4.166 4.340 0.000 0.000 0.210 210 L C 1.996 178.778 176.870 -0.146 0.000 1.073 210 L CA 2.149 56.789 54.840 -0.333 0.000 0.748 210 L CB -0.508 41.246 42.059 -0.507 0.000 0.891 210 L HN 0.035 nan 8.230 nan 0.000 0.431 211 E N -0.179 119.958 120.200 -0.104 0.000 2.077 211 E HA -0.234 4.116 4.350 0.000 0.000 0.193 211 E C 2.184 178.777 176.600 -0.011 0.000 0.989 211 E CA 1.524 57.891 56.400 -0.055 0.000 0.800 211 E CB -0.328 29.339 29.700 -0.055 0.000 0.746 211 E HN 0.504 nan 8.360 nan 0.000 0.452 212 K N 0.510 120.933 120.400 0.037 0.000 2.026 212 K HA -0.117 4.203 4.320 0.000 0.000 0.208 212 K C 2.107 178.732 176.600 0.041 0.000 1.048 212 K CA 1.340 57.672 56.287 0.074 0.000 0.929 212 K CB -0.177 32.438 32.500 0.191 0.000 0.713 212 K HN 0.148 nan 8.250 nan 0.000 0.439 213 A N 1.066 123.907 122.820 0.036 0.000 1.933 213 A HA -0.099 4.221 4.320 0.000 0.000 0.218 213 A C 2.324 179.911 177.584 0.006 0.000 1.175 213 A CA 1.863 53.910 52.037 0.016 0.000 0.628 213 A CB -0.772 18.235 19.000 0.012 0.000 0.814 213 A HN 0.510 nan 8.150 nan 0.000 0.444 214 A N -0.635 122.181 122.820 -0.008 0.000 1.933 214 A HA 0.020 4.340 4.320 0.000 0.000 0.218 214 A C 2.220 179.802 177.584 -0.004 0.000 1.175 214 A CA 1.758 53.790 52.037 -0.008 0.000 0.628 214 A CB -0.794 18.194 19.000 -0.021 0.000 0.814 214 A HN 0.367 nan 8.150 nan 0.000 0.444 215 V N 0.803 120.715 119.914 -0.002 0.000 2.307 215 V HA -0.224 3.896 4.120 0.000 0.000 0.245 215 V C 3.020 179.115 176.094 0.001 0.000 1.045 215 V CA 2.380 64.679 62.300 -0.001 0.000 1.024 215 V CB -0.838 30.986 31.823 0.002 0.000 0.651 215 V HN 0.803 nan 8.190 nan 0.000 0.449 216 S N 1.035 116.738 115.700 0.005 0.000 2.368 216 S HA -0.178 4.293 4.470 0.000 0.000 0.224 216 S C 2.146 176.749 174.600 0.005 0.000 1.029 216 S CA 1.480 59.682 58.200 0.003 0.000 0.988 216 S CB -0.685 62.516 63.200 0.002 0.000 0.838 216 S HN 0.704 nan 8.310 nan 0.000 0.462 217 S N 2.026 117.732 115.700 0.009 0.000 2.368 217 S HA -0.044 4.426 4.470 0.000 0.000 0.224 217 S C 2.036 176.642 174.600 0.011 0.000 1.029 217 S CA 1.182 59.390 58.200 0.013 0.000 0.988 217 S CB -1.038 62.174 63.200 0.021 0.000 0.838 217 S HN 0.472 nan 8.310 nan 0.000 0.462 218 S N 1.709 117.412 115.700 0.006 0.000 2.368 218 S HA -0.145 4.325 4.470 0.000 0.000 0.225 218 S C 2.080 176.680 174.600 0.000 0.000 1.030 218 S CA 1.320 59.521 58.200 0.002 0.000 0.999 218 S CB -0.526 62.671 63.200 -0.005 0.000 0.844 218 S HN 0.719 nan 8.310 nan 0.000 0.459 219 Q N 0.622 120.422 119.800 -0.001 0.000 2.096 219 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 219 Q C 1.827 177.827 176.000 0.000 0.000 0.982 219 Q CA 1.792 57.594 55.803 -0.001 0.000 0.850 219 Q CB -0.291 28.446 28.738 -0.001 0.000 0.901 219 Q HN 0.485 nan 8.270 nan 0.000 0.422 220 T N 0.156 114.712 114.554 0.003 0.000 2.777 220 T HA -0.089 4.261 4.350 0.000 0.000 0.266 220 T C 1.892 176.595 174.700 0.005 0.000 1.040 220 T CA 1.288 63.390 62.100 0.004 0.000 1.141 220 T CB -0.222 68.650 68.868 0.006 0.000 0.868 220 T HN 0.107 nan 8.240 nan 0.000 0.444 221 V N 1.556 121.475 119.914 0.008 0.000 2.295 221 V HA -0.189 3.931 4.120 0.000 0.000 0.246 221 V C 2.575 178.673 176.094 0.006 0.000 1.049 221 V CA 1.901 64.207 62.300 0.010 0.000 1.024 221 V CB -0.580 31.251 31.823 0.014 0.000 0.648 221 V HN 0.553 nan 8.190 nan 0.000 0.447 222 E N 0.220 120.421 120.200 0.002 0.000 2.085 222 E HA -0.251 4.099 4.350 0.000 0.000 0.194 222 E C 2.211 178.811 176.600 -0.000 0.000 0.994 222 E CA 1.521 57.920 56.400 -0.001 0.000 0.801 222 E CB -0.206 29.491 29.700 -0.004 0.000 0.743 222 E HN 0.568 nan 8.360 nan 0.000 0.453 223 A N 0.924 123.744 122.820 -0.000 0.000 1.930 223 A HA -0.131 4.189 4.320 0.000 0.000 0.217 223 A C 2.097 179.681 177.584 0.000 0.000 1.175 223 A CA 1.127 53.163 52.037 -0.001 0.000 0.627 223 A CB -0.521 18.478 19.000 -0.001 0.000 0.815 223 A HN 0.380 nan 8.150 nan 0.000 0.443 224 L N -0.073 121.151 121.223 0.002 0.000 2.027 224 L HA -0.080 4.260 4.340 0.000 0.000 0.206 224 L C 2.320 179.192 176.870 0.003 0.000 1.074 224 L CA 1.905 56.746 54.840 0.002 0.000 0.745 224 L CB -0.664 41.397 42.059 0.004 0.000 0.898 224 L HN 0.122 nan 8.230 nan 0.000 0.433 225 V N 0.244 120.161 119.914 0.004 0.000 2.324 225 V HA -0.313 3.807 4.120 0.000 0.000 0.250 225 V C 2.819 178.914 176.094 0.002 0.000 1.060 225 V CA 1.924 64.226 62.300 0.004 0.000 1.042 225 V CB -1.139 30.686 31.823 0.004 0.000 0.650 225 V HN 0.797 nan 8.190 nan 0.000 0.450 226 S N -0.378 115.323 115.700 0.001 0.000 2.469 226 S HA -0.197 4.273 4.470 0.000 0.000 0.238 226 S C 1.586 176.186 174.600 0.000 0.000 0.998 226 S CA 1.012 59.212 58.200 -0.000 0.000 0.957 226 S CB -0.264 62.935 63.200 -0.001 0.000 0.764 226 S HN 0.678 nan 8.310 nan 0.000 0.514 227 Q N 0.378 120.178 119.800 0.000 0.000 2.247 227 Q HA 0.453 4.793 4.340 0.000 0.000 0.204 227 Q C 0.315 176.315 176.000 0.000 0.000 0.872 227 Q CA 0.009 55.811 55.803 -0.000 0.000 0.951 227 Q CB 0.243 28.981 28.738 -0.001 0.000 1.099 227 Q HN 0.556 nan 8.270 nan 0.000 0.501 228 L N 0.000 121.224 121.223 0.001 0.000 2.949 228 L HA 0.000 4.340 4.340 0.000 0.000 0.249 228 L CA 0.000 54.841 54.840 0.002 0.000 0.813 228 L CB 0.000 42.062 42.059 0.004 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502