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 3on2_1_C DATA FIRST_RESID 5 DATA SEQUENCE EQPYHHGSLR RVLLARAEST LEKDGVDGLS LRQLAREAGV SHAAPSKHFR DATA SEQUENCE DRQALLDALA ESGFLRLTAA LERAVEEAES HARARFAALA GAYVSFALAH DATA SEQUENCE RELLALXYGN KHAPGAASQV VEAGHASXDL TVRIVTEAQA AGDIGPGDAS DATA SEQUENCE RIALVAFATF HGIATLAAGG XLDGAPVDEV VTAASDTFWR GLAQ 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.632 176.600 0.053 0.000 1.382 5 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 5 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 6 Q N 4.130 124.003 119.800 0.122 0.000 2.294 6 Q HA 0.218 4.558 4.340 -0.000 0.000 0.257 6 Q C -1.581 174.506 176.000 0.144 0.000 0.955 6 Q CA -1.839 54.045 55.803 0.135 0.000 0.936 6 Q CB 1.254 30.090 28.738 0.164 0.000 1.188 6 Q HN 0.324 nan 8.270 nan 0.000 0.420 7 P HA -0.209 nan 4.420 nan 0.000 0.216 7 P C -0.060 176.892 177.300 -0.579 0.000 1.150 7 P CA 1.728 64.650 63.100 -0.297 0.000 0.843 7 P CB 0.101 31.463 31.700 -0.563 0.000 0.787 8 Y N -2.488 117.782 120.300 -0.050 0.000 2.658 8 Y HA 0.229 4.779 4.550 -0.000 0.000 0.276 8 Y C 1.326 177.027 175.900 -0.332 0.000 1.167 8 Y CA -0.113 57.860 58.100 -0.212 0.000 1.230 8 Y CB -0.378 37.973 38.460 -0.181 0.000 1.144 8 Y HN 0.106 nan 8.280 nan 0.000 0.529 9 H N 0.946 119.981 119.070 -0.058 0.000 2.676 9 H HA 0.191 4.747 4.556 -0.000 0.000 0.238 9 H C -0.416 174.931 175.328 0.031 0.000 1.276 9 H CA -0.021 56.026 56.048 -0.002 0.000 0.983 9 H CB 0.101 29.894 29.762 0.053 0.000 2.000 9 H HN 0.429 nan 8.280 nan 0.000 0.584 10 H N -2.122 116.991 119.070 0.073 0.000 2.895 10 H HA 0.529 5.085 4.556 -0.000 0.000 0.373 10 H C -0.116 175.221 175.328 0.016 0.000 1.174 10 H CA -1.000 55.073 56.048 0.042 0.000 1.144 10 H CB 1.452 31.225 29.762 0.018 0.000 1.793 10 H HN 0.213 nan 8.280 nan 0.000 0.551 11 G N 0.623 109.522 108.800 0.165 0.000 2.616 11 G HA2 0.270 4.230 3.960 -0.000 0.000 0.268 11 G HA3 0.270 4.230 3.960 -0.000 0.000 0.268 11 G C -0.012 174.947 174.900 0.099 0.000 1.213 11 G CA -0.159 44.991 45.100 0.084 0.000 0.926 11 G HN 0.793 nan 8.290 nan 0.000 0.523 12 S N -0.277 115.438 115.700 0.026 0.000 2.562 12 S HA 0.080 4.550 4.470 -0.000 0.000 0.281 12 S C 1.539 176.118 174.600 -0.035 0.000 1.333 12 S CA -0.670 57.521 58.200 -0.015 0.000 1.052 12 S CB 1.092 64.243 63.200 -0.083 0.000 0.884 12 S HN 0.463 nan 8.310 nan 0.000 0.506 13 L N 1.562 122.753 121.223 -0.053 0.000 2.043 13 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 13 L C 3.093 179.888 176.870 -0.124 0.000 1.075 13 L CA 1.857 56.665 54.840 -0.053 0.000 0.752 13 L CB -0.405 41.646 42.059 -0.012 0.000 0.891 13 L HN 0.884 nan 8.230 nan 0.000 0.432 14 R N 0.282 120.538 120.500 -0.407 0.000 2.083 14 R HA -0.270 4.070 4.340 -0.000 0.000 0.237 14 R C 2.431 178.681 176.300 -0.084 0.000 1.137 14 R CA 2.120 57.911 56.100 -0.515 0.000 0.951 14 R CB -0.169 29.553 30.300 -0.963 0.000 0.851 14 R HN 0.240 nan 8.270 nan 0.000 0.434 15 R N 0.285 120.736 120.500 -0.082 0.000 2.066 15 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 15 R C 2.005 178.322 176.300 0.029 0.000 1.131 15 R CA 2.028 58.124 56.100 -0.006 0.000 0.955 15 R CB -0.965 29.326 30.300 -0.014 0.000 0.851 15 R HN 0.121 nan 8.270 nan 0.000 0.432 16 V N 1.323 121.252 119.914 0.025 0.000 2.255 16 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 16 V C 2.496 178.625 176.094 0.059 0.000 1.051 16 V CA 2.179 64.502 62.300 0.038 0.000 1.018 16 V CB -0.577 31.266 31.823 0.033 0.000 0.641 16 V HN 0.327 nan 8.190 nan 0.000 0.445 17 L N -0.913 120.370 121.223 0.100 0.000 2.046 17 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 17 L C 2.442 179.377 176.870 0.108 0.000 1.077 17 L CA 1.485 56.409 54.840 0.140 0.000 0.747 17 L CB -0.536 41.691 42.059 0.280 0.000 0.896 17 L HN 0.302 nan 8.230 nan 0.000 0.432 18 L N -0.499 120.807 121.223 0.139 0.000 2.083 18 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 18 L C 2.851 179.740 176.870 0.031 0.000 1.083 18 L CA 1.182 56.066 54.840 0.073 0.000 0.752 18 L CB -0.634 41.492 42.059 0.111 0.000 0.899 18 L HN 0.258 nan 8.230 nan 0.000 0.433 19 A N 0.035 122.876 122.820 0.036 0.000 1.873 19 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 19 A C 2.360 179.951 177.584 0.011 0.000 1.186 19 A CA 1.401 53.450 52.037 0.020 0.000 0.616 19 A CB -0.419 18.594 19.000 0.022 0.000 0.823 19 A HN 0.299 nan 8.150 nan 0.000 0.442 20 R N -0.474 120.035 120.500 0.016 0.000 2.081 20 R HA -0.061 4.278 4.340 -0.000 0.000 0.235 20 R C 2.511 178.809 176.300 -0.004 0.000 1.131 20 R CA 1.197 57.302 56.100 0.008 0.000 0.960 20 R CB -0.509 29.800 30.300 0.015 0.000 0.856 20 R HN 0.506 nan 8.270 nan 0.000 0.436 21 A N 1.234 124.048 122.820 -0.010 0.000 1.892 21 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 21 A C 2.072 179.636 177.584 -0.033 0.000 1.188 21 A CA 1.887 53.904 52.037 -0.033 0.000 0.631 21 A CB -0.546 18.413 19.000 -0.068 0.000 0.822 21 A HN 0.468 nan 8.150 nan 0.000 0.447 22 E N -0.588 119.597 120.200 -0.026 0.000 2.077 22 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 22 E C 2.188 178.776 176.600 -0.021 0.000 0.989 22 E CA 1.275 57.660 56.400 -0.026 0.000 0.800 22 E CB -0.224 29.464 29.700 -0.020 0.000 0.746 22 E HN 0.538 nan 8.360 nan 0.000 0.452 23 S N -0.714 114.977 115.700 -0.015 0.000 2.359 23 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 23 S C 2.002 176.591 174.600 -0.019 0.000 1.035 23 S CA 2.016 60.207 58.200 -0.016 0.000 1.018 23 S CB -0.609 62.585 63.200 -0.010 0.000 0.876 23 S HN 0.431 nan 8.310 nan 0.000 0.448 24 T N 2.829 117.372 114.554 -0.018 0.000 2.746 24 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 24 T C 1.734 176.421 174.700 -0.022 0.000 1.039 24 T CA 1.258 63.347 62.100 -0.018 0.000 1.142 24 T CB -0.487 68.370 68.868 -0.017 0.000 0.866 24 T HN 0.313 nan 8.240 nan 0.000 0.444 25 L N 0.986 122.193 121.223 -0.027 0.000 1.990 25 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 25 L C 2.717 179.571 176.870 -0.028 0.000 1.072 25 L CA 1.721 56.544 54.840 -0.029 0.000 0.755 25 L CB -0.329 41.709 42.059 -0.035 0.000 0.889 25 L HN 0.222 nan 8.230 nan 0.000 0.432 26 E N -0.261 119.921 120.200 -0.030 0.000 2.150 26 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 26 E C 1.978 178.558 176.600 -0.033 0.000 0.985 26 E CA 1.121 57.499 56.400 -0.036 0.000 0.814 26 E CB 0.013 29.687 29.700 -0.043 0.000 0.752 26 E HN 0.477 nan 8.360 nan 0.000 0.466 27 K N 0.289 120.672 120.400 -0.028 0.000 2.128 27 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 27 K C 0.934 177.522 176.600 -0.020 0.000 1.050 27 K CA 1.063 57.336 56.287 -0.024 0.000 0.966 27 K CB 0.413 32.900 32.500 -0.021 0.000 0.759 27 K HN -0.130 nan 8.250 nan 0.000 0.454 28 D N -0.060 120.329 120.400 -0.018 0.000 2.398 28 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 28 D C 0.296 176.589 176.300 -0.013 0.000 1.094 28 D CA 0.705 54.696 54.000 -0.014 0.000 0.839 28 D CB 0.944 41.736 40.800 -0.013 0.000 0.963 28 D HN 0.426 nan 8.370 nan 0.000 0.506 29 G N 0.924 109.715 108.800 -0.015 0.000 2.846 29 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.660 29 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.660 29 G C 0.893 175.785 174.900 -0.012 0.000 1.464 29 G CA -0.247 44.846 45.100 -0.012 0.000 0.891 29 G HN 0.180 nan 8.290 nan 0.000 0.552 30 V N 0.062 119.970 119.914 -0.010 0.000 2.469 30 V HA -0.124 3.996 4.120 -0.000 0.000 0.251 30 V C 2.380 178.468 176.094 -0.010 0.000 1.064 30 V CA 3.144 65.437 62.300 -0.011 0.000 1.066 30 V CB -0.504 31.317 31.823 -0.004 0.000 0.667 30 V HN 0.727 nan 8.190 nan 0.000 0.461 31 D N 0.368 120.765 120.400 -0.005 0.000 2.269 31 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 31 D C 2.056 178.353 176.300 -0.006 0.000 0.963 31 D CA 1.275 55.273 54.000 -0.004 0.000 0.864 31 D CB -0.496 40.304 40.800 -0.000 0.000 0.936 31 D HN 0.575 nan 8.370 nan 0.000 0.505 32 G N 0.079 108.874 108.800 -0.009 0.000 2.534 32 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 32 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 32 G C 0.724 175.616 174.900 -0.013 0.000 1.128 32 G CA -0.089 45.005 45.100 -0.010 0.000 0.784 32 G HN 0.216 nan 8.290 nan 0.000 0.542 33 L N 1.655 122.867 121.223 -0.018 0.000 2.313 33 L HA 0.409 4.749 4.340 -0.000 0.000 0.282 33 L C 0.071 176.928 176.870 -0.022 0.000 1.092 33 L CA -0.287 54.538 54.840 -0.025 0.000 0.831 33 L CB 1.520 43.556 42.059 -0.038 0.000 1.159 33 L HN 0.084 nan 8.230 nan 0.000 0.442 34 S N 3.038 118.727 115.700 -0.018 0.000 2.672 34 S HA 0.250 4.720 4.470 -0.000 0.000 0.291 34 S C 0.357 174.952 174.600 -0.008 0.000 1.145 34 S CA -0.761 57.433 58.200 -0.011 0.000 1.013 34 S CB 1.480 64.678 63.200 -0.002 0.000 1.017 34 S HN 0.557 nan 8.310 nan 0.000 0.487 35 L N 6.229 127.447 121.223 -0.009 0.000 2.017 35 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 35 L C 2.356 179.246 176.870 0.034 0.000 1.073 35 L CA 1.905 56.750 54.840 0.008 0.000 0.745 35 L CB -0.670 41.398 42.059 0.015 0.000 0.894 35 L HN 0.821 nan 8.230 nan 0.000 0.432 36 R N -0.795 119.722 120.500 0.029 0.000 2.083 36 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 36 R C 2.402 178.718 176.300 0.027 0.000 1.137 36 R CA 1.966 58.085 56.100 0.032 0.000 0.951 36 R CB -0.547 29.769 30.300 0.027 0.000 0.851 36 R HN 0.600 nan 8.270 nan 0.000 0.434 37 Q N 0.766 120.576 119.800 0.018 0.000 2.050 37 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 37 Q C 2.060 178.070 176.000 0.016 0.000 0.980 37 Q CA 1.448 57.260 55.803 0.014 0.000 0.840 37 Q CB -0.036 28.706 28.738 0.007 0.000 0.898 37 Q HN 0.350 nan 8.270 nan 0.000 0.424 38 L N 0.366 121.599 121.223 0.017 0.000 2.083 38 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 38 L C 2.617 179.508 176.870 0.034 0.000 1.083 38 L CA 1.075 55.928 54.840 0.021 0.000 0.752 38 L CB -0.631 41.440 42.059 0.020 0.000 0.899 38 L HN 0.287 nan 8.230 nan 0.000 0.433 39 A N 0.111 122.958 122.820 0.045 0.000 1.865 39 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 39 A C 2.434 180.037 177.584 0.031 0.000 1.191 39 A CA 2.041 54.107 52.037 0.049 0.000 0.623 39 A CB -0.634 18.401 19.000 0.058 0.000 0.826 39 A HN 0.338 nan 8.150 nan 0.000 0.444 40 R N -0.308 120.208 120.500 0.026 0.000 2.091 40 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 40 R C 2.070 178.378 176.300 0.014 0.000 1.136 40 R CA 1.851 57.963 56.100 0.020 0.000 0.959 40 R CB -0.261 30.051 30.300 0.019 0.000 0.856 40 R HN 0.711 nan 8.270 nan 0.000 0.437 41 E N -0.587 119.621 120.200 0.013 0.000 2.110 41 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 41 E C 1.549 178.154 176.600 0.008 0.000 0.988 41 E CA 1.125 57.530 56.400 0.009 0.000 0.804 41 E CB -0.002 29.703 29.700 0.009 0.000 0.745 41 E HN 0.430 nan 8.360 nan 0.000 0.458 42 A N -0.058 122.769 122.820 0.012 0.000 2.238 42 A HA 0.248 4.568 4.320 -0.000 0.000 0.208 42 A C 1.633 179.214 177.584 -0.006 0.000 1.177 42 A CA 0.813 52.855 52.037 0.007 0.000 0.804 42 A CB -0.252 18.759 19.000 0.018 0.000 0.823 42 A HN 0.336 nan 8.150 nan 0.000 0.482 43 G N -1.247 107.551 108.800 -0.004 0.000 2.141 43 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.231 43 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.231 43 G C 0.419 175.311 174.900 -0.014 0.000 0.984 43 G CA 0.355 45.448 45.100 -0.012 0.000 0.660 43 G HN 1.701 nan 8.290 nan 0.000 0.525 44 V N 1.191 121.102 119.914 -0.005 0.000 2.555 44 V HA 0.780 4.900 4.120 -0.000 0.000 0.286 44 V C 0.441 176.542 176.094 0.011 0.000 1.044 44 V CA 0.924 63.222 62.300 -0.003 0.000 1.026 44 V CB 1.368 33.194 31.823 0.004 0.000 0.981 44 V HN 1.511 nan 8.190 nan 0.000 0.480 45 S N 4.144 119.850 115.700 0.011 0.000 2.740 45 S HA 0.411 4.881 4.470 -0.000 0.000 0.300 45 S C 0.864 175.497 174.600 0.055 0.000 1.147 45 S CA -0.378 57.845 58.200 0.039 0.000 0.871 45 S CB 1.187 64.407 63.200 0.034 0.000 1.173 45 S HN 0.866 nan 8.310 nan 0.000 0.510 46 H N 0.255 119.322 119.070 -0.005 0.000 2.457 46 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 46 H C 2.133 177.458 175.328 -0.006 0.000 1.092 46 H CA 1.761 57.807 56.048 -0.004 0.000 1.309 46 H CB -0.303 29.457 29.762 -0.003 0.000 1.382 46 H HN 0.747 nan 8.280 nan 0.000 0.535 47 A N 1.029 123.878 122.820 0.048 0.000 1.835 47 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 47 A C 1.453 179.016 177.584 -0.035 0.000 1.199 47 A CA 1.438 53.478 52.037 0.006 0.000 0.615 47 A CB -0.505 18.503 19.000 0.013 0.000 0.838 47 A HN 0.386 nan 8.150 nan 0.000 0.444 48 A N -0.441 122.359 122.820 -0.034 0.000 2.399 48 A HA 0.608 4.928 4.320 -0.000 0.000 0.327 48 A C -2.040 175.518 177.584 -0.044 0.000 1.367 48 A CA -1.204 50.807 52.037 -0.044 0.000 0.842 48 A CB 0.657 19.632 19.000 -0.041 0.000 1.142 48 A HN 0.271 nan 8.150 nan 0.000 0.495 49 P HA 0.071 nan 4.420 nan 0.000 0.261 49 P C 0.497 177.780 177.300 -0.028 0.000 1.268 49 P CA 0.159 63.226 63.100 -0.055 0.000 0.833 49 P CB 0.276 31.908 31.700 -0.114 0.000 1.231 50 S N 1.797 117.484 115.700 -0.023 0.000 2.537 50 S HA 0.080 4.550 4.470 -0.000 0.000 0.286 50 S C 1.037 175.651 174.600 0.023 0.000 1.299 50 S CA -0.232 57.965 58.200 -0.006 0.000 1.067 50 S CB 0.062 63.258 63.200 -0.007 0.000 0.864 50 S HN 0.231 nan 8.310 nan 0.000 0.494 51 K N 3.730 124.158 120.400 0.047 0.000 2.564 51 K HA 0.188 4.508 4.320 -0.000 0.000 0.205 51 K C 0.703 177.402 176.600 0.164 0.000 1.053 51 K CA 0.019 56.368 56.287 0.105 0.000 1.072 51 K CB -0.179 32.391 32.500 0.116 0.000 0.822 51 K HN 0.895 nan 8.250 nan 0.000 0.497 52 H N 0.477 119.515 119.070 -0.055 0.000 4.955 52 H HA -0.292 4.264 4.556 -0.000 0.000 0.059 52 H C -0.763 174.427 175.328 -0.231 0.000 0.580 52 H CA 2.213 58.137 56.048 -0.206 0.000 0.969 52 H CB -1.415 28.110 29.762 -0.396 0.000 0.469 52 H HN 0.256 nan 8.280 nan 0.000 0.792 53 F N 2.428 122.370 119.950 -0.012 0.000 2.538 53 F HA 0.189 4.716 4.527 -0.000 0.000 0.371 53 F C 2.126 177.883 175.800 -0.071 0.000 1.087 53 F CA 0.901 58.870 58.000 -0.052 0.000 1.250 53 F CB 0.375 39.417 39.000 0.070 0.000 1.110 53 F HN 0.279 nan 8.300 nan 0.000 0.570 54 R N 0.712 121.260 120.500 0.080 0.000 2.091 54 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 54 R C -0.482 175.858 176.300 0.065 0.000 1.136 54 R CA 2.004 58.125 56.100 0.034 0.000 0.959 54 R CB -0.121 30.189 30.300 0.018 0.000 0.856 54 R HN 0.939 nan 8.270 nan 0.000 0.437 55 D N -4.107 116.353 120.400 0.100 0.000 2.713 55 D HA 0.033 4.673 4.640 -0.000 0.000 0.306 55 D C -0.021 176.308 176.300 0.048 0.000 1.299 55 D CA -0.786 53.253 54.000 0.065 0.000 0.823 55 D CB 0.359 41.183 40.800 0.039 0.000 1.353 55 D HN -0.124 nan 8.370 nan 0.000 0.447 56 R N -0.597 119.911 120.500 0.013 0.000 2.096 56 R HA -0.273 4.067 4.340 -0.000 0.000 0.240 56 R C 1.745 178.019 176.300 -0.044 0.000 1.139 56 R CA 2.134 58.218 56.100 -0.027 0.000 0.952 56 R CB -0.273 30.017 30.300 -0.016 0.000 0.854 56 R HN 0.478 nan 8.270 nan 0.000 0.436 57 Q N 0.281 120.074 119.800 -0.011 0.000 2.135 57 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 57 Q C 1.863 177.861 176.000 -0.003 0.000 0.981 57 Q CA 2.205 58.005 55.803 -0.005 0.000 0.856 57 Q CB -0.343 28.402 28.738 0.013 0.000 0.902 57 Q HN 0.503 nan 8.270 nan 0.000 0.425 58 A N -0.114 122.724 122.820 0.029 0.000 1.933 58 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 58 A C 1.979 179.547 177.584 -0.027 0.000 1.175 58 A CA 1.428 53.525 52.037 0.100 0.000 0.628 58 A CB -0.795 18.344 19.000 0.232 0.000 0.814 58 A HN 0.472 nan 8.150 nan 0.000 0.444 59 L N -0.088 120.943 121.223 -0.320 0.000 2.017 59 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 59 L C 2.270 178.928 176.870 -0.353 0.000 1.073 59 L CA 1.780 56.157 54.840 -0.772 0.000 0.745 59 L CB -0.540 41.091 42.059 -0.713 0.000 0.894 59 L HN 0.398 nan 8.230 nan 0.000 0.432 60 L N -0.552 120.562 121.223 -0.182 0.000 2.046 60 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 60 L C 2.273 179.117 176.870 -0.043 0.000 1.077 60 L CA 1.335 56.119 54.840 -0.093 0.000 0.747 60 L CB -0.983 41.047 42.059 -0.048 0.000 0.896 60 L HN 0.289 nan 8.230 nan 0.000 0.432 61 D N 0.348 120.740 120.400 -0.015 0.000 2.144 61 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 61 D C 2.242 178.576 176.300 0.056 0.000 0.984 61 D CA 1.526 55.548 54.000 0.037 0.000 0.834 61 D CB -0.056 40.777 40.800 0.055 0.000 0.955 61 D HN 0.322 nan 8.370 nan 0.000 0.465 62 A N 0.395 123.244 122.820 0.049 0.000 1.930 62 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 62 A C 2.350 179.965 177.584 0.051 0.000 1.175 62 A CA 0.692 52.792 52.037 0.105 0.000 0.627 62 A CB -0.655 18.493 19.000 0.247 0.000 0.815 62 A HN 0.184 nan 8.150 nan 0.000 0.443 63 L N -0.835 120.377 121.223 -0.019 0.000 2.056 63 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 63 L C 3.114 179.973 176.870 -0.018 0.000 1.078 63 L CA 1.064 55.886 54.840 -0.030 0.000 0.749 63 L CB -0.446 41.572 42.059 -0.068 0.000 0.901 63 L HN 0.439 nan 8.230 nan 0.000 0.433 64 A N -0.494 122.329 122.820 0.004 0.000 1.902 64 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 64 A C 2.262 179.920 177.584 0.123 0.000 1.181 64 A CA 1.895 53.947 52.037 0.025 0.000 0.623 64 A CB -0.548 18.513 19.000 0.101 0.000 0.818 64 A HN 0.479 nan 8.150 nan 0.000 0.443 65 E N -0.275 120.019 120.200 0.155 0.000 2.051 65 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 65 E C 2.242 178.928 176.600 0.144 0.000 0.991 65 E CA 1.358 57.874 56.400 0.193 0.000 0.799 65 E CB -0.198 29.579 29.700 0.129 0.000 0.748 65 E HN 0.557 nan 8.360 nan 0.000 0.449 66 S N -0.386 115.363 115.700 0.082 0.000 2.359 66 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 66 S C 2.039 176.651 174.600 0.020 0.000 1.035 66 S CA 1.750 59.980 58.200 0.049 0.000 1.018 66 S CB -0.706 62.515 63.200 0.034 0.000 0.876 66 S HN 0.462 nan 8.310 nan 0.000 0.448 67 G N -0.013 108.768 108.800 -0.033 0.000 2.421 67 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.216 67 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.216 67 G C 1.167 175.980 174.900 -0.145 0.000 1.171 67 G CA 0.893 45.936 45.100 -0.095 0.000 0.775 67 G HN 0.554 nan 8.290 nan 0.000 0.543 68 F N 0.802 120.731 119.950 -0.034 0.000 2.134 68 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 68 F C 2.669 178.415 175.800 -0.090 0.000 1.097 68 F CA 0.762 58.718 58.000 -0.072 0.000 1.264 68 F CB -0.491 38.490 39.000 -0.031 0.000 1.001 68 F HN 0.017 nan 8.300 nan 0.000 0.479 69 L N -0.679 120.622 121.223 0.130 0.000 2.083 69 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 69 L C 2.443 179.316 176.870 0.006 0.000 1.083 69 L CA 1.366 56.241 54.840 0.058 0.000 0.752 69 L CB -0.562 41.530 42.059 0.055 0.000 0.899 69 L HN 0.026 nan 8.230 nan 0.000 0.433 70 R N -0.611 119.885 120.500 -0.006 0.000 2.119 70 R HA -0.101 4.239 4.340 -0.000 0.000 0.222 70 R C 2.134 178.352 176.300 -0.137 0.000 1.088 70 R CA 0.731 56.833 56.100 0.004 0.000 0.984 70 R CB -0.256 30.095 30.300 0.085 0.000 0.884 70 R HN 0.156 nan 8.270 nan 0.000 0.447 71 L N 0.427 121.383 121.223 -0.444 0.000 2.056 71 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 71 L C 1.749 178.414 176.870 -0.342 0.000 1.078 71 L CA 1.973 56.282 54.840 -0.885 0.000 0.749 71 L CB -0.714 40.779 42.059 -0.943 0.000 0.901 71 L HN 0.039 nan 8.230 nan 0.000 0.433 72 T N 0.113 114.571 114.554 -0.161 0.000 2.746 72 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 72 T C 1.918 176.580 174.700 -0.063 0.000 1.039 72 T CA 1.430 63.481 62.100 -0.081 0.000 1.142 72 T CB -0.562 68.284 68.868 -0.036 0.000 0.866 72 T HN 0.545 nan 8.240 nan 0.000 0.444 73 A N 1.396 124.186 122.820 -0.049 0.000 1.902 73 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 73 A C 2.640 180.219 177.584 -0.007 0.000 1.181 73 A CA 1.880 53.907 52.037 -0.017 0.000 0.623 73 A CB -1.087 17.916 19.000 0.004 0.000 0.818 73 A HN 0.513 nan 8.150 nan 0.000 0.443 74 A N -0.257 122.553 122.820 -0.017 0.000 1.902 74 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 74 A C 2.172 179.759 177.584 0.005 0.000 1.181 74 A CA 1.481 53.533 52.037 0.025 0.000 0.623 74 A CB -0.583 18.469 19.000 0.086 0.000 0.818 74 A HN 0.476 nan 8.150 nan 0.000 0.443 75 L N -0.863 120.340 121.223 -0.033 0.000 2.056 75 L HA -0.198 4.141 4.340 -0.000 0.000 0.207 75 L C 2.613 179.473 176.870 -0.016 0.000 1.078 75 L CA 1.641 56.468 54.840 -0.021 0.000 0.749 75 L CB -0.651 41.384 42.059 -0.039 0.000 0.901 75 L HN 0.475 nan 8.230 nan 0.000 0.433 76 E N 0.001 120.190 120.200 -0.018 0.000 2.051 76 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 76 E C 2.351 178.950 176.600 -0.001 0.000 0.991 76 E CA 1.004 57.397 56.400 -0.011 0.000 0.799 76 E CB -0.031 29.662 29.700 -0.010 0.000 0.748 76 E HN 0.391 nan 8.360 nan 0.000 0.449 77 R N 0.438 120.941 120.500 0.005 0.000 2.091 77 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 77 R C 2.390 178.695 176.300 0.009 0.000 1.136 77 R CA 1.127 57.233 56.100 0.011 0.000 0.959 77 R CB -0.345 29.968 30.300 0.021 0.000 0.856 77 R HN 0.116 nan 8.270 nan 0.000 0.437 78 A N 0.766 123.591 122.820 0.009 0.000 1.902 78 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 78 A C 2.383 179.963 177.584 -0.006 0.000 1.181 78 A CA 1.415 53.454 52.037 0.004 0.000 0.623 78 A CB -0.563 18.441 19.000 0.005 0.000 0.818 78 A HN 0.116 nan 8.150 nan 0.000 0.443 79 V N 0.498 120.408 119.914 -0.006 0.000 2.287 79 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 79 V C 2.292 178.383 176.094 -0.006 0.000 1.053 79 V CA 2.319 64.615 62.300 -0.006 0.000 1.027 79 V CB -0.870 30.953 31.823 -0.001 0.000 0.646 79 V HN 0.672 nan 8.190 nan 0.000 0.447 80 E N -0.435 119.765 120.200 -0.001 0.000 2.418 80 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 80 E C 2.091 178.691 176.600 -0.000 0.000 1.026 80 E CA 0.782 57.183 56.400 0.001 0.000 0.862 80 E CB 0.014 29.716 29.700 0.004 0.000 0.799 80 E HN 0.732 nan 8.360 nan 0.000 0.518 81 E N 1.265 121.463 120.200 -0.002 0.000 2.170 81 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 81 E C 0.546 177.140 176.600 -0.011 0.000 0.981 81 E CA 0.164 56.562 56.400 -0.003 0.000 0.830 81 E CB 0.233 29.933 29.700 -0.001 0.000 0.775 81 E HN 0.111 nan 8.360 nan 0.000 0.470 82 A N 1.369 124.176 122.820 -0.022 0.000 2.332 82 A HA 0.159 4.479 4.320 -0.000 0.000 0.258 82 A C -0.230 177.327 177.584 -0.045 0.000 1.087 82 A CA -0.395 51.616 52.037 -0.043 0.000 0.802 82 A CB 0.344 19.304 19.000 -0.067 0.000 1.042 82 A HN 0.281 nan 8.150 nan 0.000 0.489 83 E N 0.420 120.585 120.200 -0.058 0.000 2.492 83 E HA -0.004 4.346 4.350 -0.000 0.000 0.266 83 E C 0.823 177.377 176.600 -0.076 0.000 1.047 83 E CA 0.320 56.700 56.400 -0.033 0.000 0.968 83 E CB 0.348 30.059 29.700 0.018 0.000 0.960 83 E HN 0.632 nan 8.360 nan 0.000 0.452 84 S N 0.718 116.426 115.700 0.013 0.000 2.399 84 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 84 S C 0.403 175.011 174.600 0.012 0.000 1.022 84 S CA 0.998 59.211 58.200 0.021 0.000 0.983 84 S CB -0.363 62.873 63.200 0.061 0.000 0.803 84 S HN 0.524 nan 8.310 nan 0.000 0.480 85 H N -1.134 117.920 119.070 -0.027 0.000 2.607 85 H HA 0.632 5.188 4.556 -0.000 0.000 0.367 85 H C 1.237 176.517 175.328 -0.079 0.000 1.181 85 H CA 0.030 56.052 56.048 -0.043 0.000 1.402 85 H CB 0.611 30.334 29.762 -0.065 0.000 1.474 85 H HN -0.030 nan 8.280 nan 0.000 0.596 86 A N 2.373 125.174 122.820 -0.033 0.000 1.908 86 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 86 A C 2.418 179.670 177.584 -0.553 0.000 1.181 86 A CA 1.753 53.716 52.037 -0.123 0.000 0.627 86 A CB -0.837 18.174 19.000 0.018 0.000 0.818 86 A HN 0.896 nan 8.150 nan 0.000 0.445 87 R N -0.406 119.547 120.500 -0.912 0.000 2.083 87 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 87 R C 2.274 178.161 176.300 -0.688 0.000 1.137 87 R CA 1.586 56.836 56.100 -1.417 0.000 0.951 87 R CB -0.421 28.969 30.300 -1.517 0.000 0.851 87 R HN 0.435 nan 8.270 nan 0.000 0.434 88 A N 0.625 123.009 122.820 -0.727 0.000 1.930 88 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 88 A C 2.189 179.627 177.584 -0.243 0.000 1.175 88 A CA 1.375 53.113 52.037 -0.497 0.000 0.627 88 A CB -0.460 18.128 19.000 -0.686 0.000 0.815 88 A HN 0.352 nan 8.150 nan 0.000 0.443 89 R N -1.541 118.848 120.500 -0.185 0.000 2.073 89 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 89 R C 1.762 178.162 176.300 0.167 0.000 1.134 89 R CA 1.845 57.958 56.100 0.021 0.000 0.952 89 R CB -0.444 29.922 30.300 0.110 0.000 0.850 89 R HN 0.467 nan 8.270 nan 0.000 0.433 90 F N 0.115 120.025 119.950 -0.067 0.000 2.102 90 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 90 F C 2.403 178.176 175.800 -0.044 0.000 1.105 90 F CA 1.136 59.157 58.000 0.036 0.000 1.239 90 F CB -1.061 38.067 39.000 0.213 0.000 0.991 90 F HN 0.133 nan 8.300 nan 0.000 0.474 91 A N -0.269 122.615 122.820 0.108 0.000 1.933 91 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 91 A C 2.421 179.968 177.584 -0.061 0.000 1.175 91 A CA 1.729 53.764 52.037 -0.005 0.000 0.628 91 A CB -1.196 17.783 19.000 -0.035 0.000 0.814 91 A HN 0.294 nan 8.150 nan 0.000 0.444 92 A N -0.358 122.436 122.820 -0.044 0.000 1.929 92 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 92 A C 2.142 179.696 177.584 -0.049 0.000 1.176 92 A CA 1.253 53.264 52.037 -0.044 0.000 0.628 92 A CB -0.525 18.453 19.000 -0.036 0.000 0.816 92 A HN 0.448 nan 8.150 nan 0.000 0.444 93 L N -0.641 120.548 121.223 -0.057 0.000 2.017 93 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 93 L C 3.127 179.924 176.870 -0.121 0.000 1.073 93 L CA 1.186 55.983 54.840 -0.071 0.000 0.745 93 L CB -0.552 41.453 42.059 -0.092 0.000 0.894 93 L HN 0.440 nan 8.230 nan 0.000 0.432 94 A N 0.203 122.833 122.820 -0.316 0.000 1.877 94 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 94 A C 2.401 179.815 177.584 -0.282 0.000 1.186 94 A CA 1.813 53.440 52.037 -0.682 0.000 0.620 94 A CB -1.341 16.759 19.000 -1.500 0.000 0.822 94 A HN 0.451 nan 8.150 nan 0.000 0.443 95 G N -0.606 108.095 108.800 -0.165 0.000 2.418 95 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.217 95 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.217 95 G C 1.746 176.658 174.900 0.020 0.000 1.158 95 G CA 1.519 46.596 45.100 -0.040 0.000 0.771 95 G HN 0.816 nan 8.290 nan 0.000 0.545 96 A N -0.185 122.651 122.820 0.026 0.000 1.898 96 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 96 A C 2.185 179.843 177.584 0.123 0.000 1.181 96 A CA 1.654 53.733 52.037 0.071 0.000 0.620 96 A CB -0.668 18.365 19.000 0.055 0.000 0.819 96 A HN 0.455 nan 8.150 nan 0.000 0.442 97 Y N 0.919 121.248 120.300 0.049 0.000 2.097 97 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 97 Y C 2.374 178.405 175.900 0.219 0.000 1.152 97 Y CA 2.210 60.388 58.100 0.130 0.000 1.136 97 Y CB -0.492 38.046 38.460 0.130 0.000 0.975 97 Y HN 0.069 nan 8.280 nan 0.000 0.498 98 V N -0.585 119.418 119.914 0.149 0.000 2.295 98 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 98 V C 2.421 178.524 176.094 0.015 0.000 1.049 98 V CA 2.121 64.481 62.300 0.099 0.000 1.024 98 V CB -1.105 30.836 31.823 0.197 0.000 0.648 98 V HN 0.416 nan 8.190 nan 0.000 0.447 99 S N -0.260 115.461 115.700 0.036 0.000 2.370 99 S HA -0.220 4.249 4.470 -0.000 0.000 0.226 99 S C 1.780 176.387 174.600 0.011 0.000 1.033 99 S CA 2.001 60.210 58.200 0.016 0.000 1.011 99 S CB -0.534 62.684 63.200 0.031 0.000 0.852 99 S HN 0.593 nan 8.310 nan 0.000 0.457 100 F N 2.411 122.313 119.950 -0.080 0.000 2.095 100 F HA -0.160 4.367 4.527 0.000 0.000 0.298 100 F C 2.401 178.166 175.800 -0.058 0.000 1.104 100 F CA 1.208 59.199 58.000 -0.015 0.000 1.232 100 F CB -0.620 38.347 39.000 -0.056 0.000 0.987 100 F HN 0.186 nan 8.300 nan 0.000 0.475 101 A N 0.435 123.251 122.820 -0.007 0.000 1.908 101 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 101 A C 2.212 179.743 177.584 -0.090 0.000 1.181 101 A CA 1.930 53.931 52.037 -0.060 0.000 0.627 101 A CB -1.161 17.756 19.000 -0.139 0.000 0.818 101 A HN 0.514 nan 8.150 nan 0.000 0.445 102 L N -1.349 119.812 121.223 -0.104 0.000 2.240 102 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 102 L C 2.779 179.525 176.870 -0.206 0.000 1.106 102 L CA 0.732 55.502 54.840 -0.116 0.000 0.793 102 L CB -0.324 41.691 42.059 -0.074 0.000 0.927 102 L HN 0.417 nan 8.230 nan 0.000 0.446 103 A N -1.690 120.929 122.820 -0.336 0.000 2.169 103 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 103 A C 0.854 177.930 177.584 -0.847 0.000 1.153 103 A CA 0.585 52.273 52.037 -0.580 0.000 0.756 103 A CB -0.191 18.389 19.000 -0.701 0.000 0.813 103 A HN 0.424 nan 8.150 nan 0.000 0.471 104 H N -0.878 117.965 119.070 -0.379 0.000 2.616 104 H HA 0.248 4.804 4.556 -0.000 0.000 0.229 104 H C 0.628 175.809 175.328 -0.245 0.000 1.418 104 H CA -0.360 55.455 56.048 -0.388 0.000 1.248 104 H CB 0.163 29.499 29.762 -0.710 0.000 1.822 104 H HN 0.459 nan 8.280 nan 0.000 0.522 105 R N 0.378 120.818 120.500 -0.100 0.000 2.073 105 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 105 R C 1.404 177.685 176.300 -0.033 0.000 1.134 105 R CA 1.032 57.100 56.100 -0.053 0.000 0.952 105 R CB 0.340 30.610 30.300 -0.051 0.000 0.850 105 R HN 0.287 nan 8.270 nan 0.000 0.433 106 E N 0.861 121.038 120.200 -0.039 0.000 2.152 106 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 106 E C 2.055 178.628 176.600 -0.045 0.000 0.983 106 E CA 0.578 56.960 56.400 -0.030 0.000 0.818 106 E CB -0.159 29.524 29.700 -0.029 0.000 0.758 106 E HN 0.131 nan 8.360 nan 0.000 0.467 107 L N 1.019 122.206 121.223 -0.060 0.000 2.046 107 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 107 L C 2.309 179.091 176.870 -0.147 0.000 1.077 107 L CA 1.250 56.034 54.840 -0.094 0.000 0.747 107 L CB -0.629 41.369 42.059 -0.103 0.000 0.896 107 L HN 0.072 nan 8.230 nan 0.000 0.432 108 L N -0.299 120.843 121.223 -0.134 0.000 2.046 108 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 108 L C 2.548 179.268 176.870 -0.251 0.000 1.077 108 L CA 2.004 56.694 54.840 -0.249 0.000 0.747 108 L CB -0.941 41.057 42.059 -0.102 0.000 0.896 108 L HN 0.318 nan 8.230 nan 0.000 0.432 109 A N -0.669 122.121 122.820 -0.050 0.000 1.908 109 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 109 A C 1.415 179.022 177.584 0.037 0.000 1.181 109 A CA 1.348 53.417 52.037 0.054 0.000 0.627 109 A CB -0.955 18.082 19.000 0.062 0.000 0.818 109 A HN 0.357 nan 8.150 nan 0.000 0.445 113 G N 1.080 110.083 108.800 0.339 0.000 2.421 113 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 113 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 113 G C 1.599 176.620 174.900 0.202 0.000 1.171 113 G CA 1.351 46.592 45.100 0.234 0.000 0.775 113 G HN 0.380 nan 8.290 nan 0.000 0.543 114 N N 0.894 119.701 118.700 0.179 0.000 2.106 114 N HA -0.104 4.635 4.740 -0.000 0.000 0.188 114 N C 2.132 177.716 175.510 0.124 0.000 1.029 114 N CA 1.541 54.671 53.050 0.133 0.000 0.848 114 N CB -0.324 38.233 38.487 0.117 0.000 1.007 114 N HN 0.350 nan 8.380 nan 0.000 0.423 115 K N -0.422 120.080 120.400 0.170 0.000 2.103 115 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 115 K C 0.920 177.374 176.600 -0.243 0.000 1.048 115 K CA 1.531 57.799 56.287 -0.032 0.000 0.930 115 K CB -0.105 32.379 32.500 -0.027 0.000 0.716 115 K HN 0.400 nan 8.250 nan 0.000 0.444 116 H N -0.981 118.168 119.070 0.133 0.000 2.586 116 H HA 0.308 4.864 4.556 -0.000 0.000 0.273 116 H C -0.142 175.226 175.328 0.066 0.000 0.997 116 H CA -0.037 56.062 56.048 0.086 0.000 1.177 116 H CB 0.778 30.593 29.762 0.088 0.000 1.471 116 H HN 0.200 nan 8.280 nan 0.000 0.538 117 A N 1.584 124.480 122.820 0.126 0.000 2.351 117 A HA 0.288 4.608 4.320 -0.000 0.000 0.257 117 A C -1.989 175.630 177.584 0.059 0.000 1.087 117 A CA -1.355 50.736 52.037 0.090 0.000 0.798 117 A CB 0.025 19.071 19.000 0.076 0.000 1.033 117 A HN 0.060 nan 8.150 nan 0.000 0.488 118 P HA 0.155 nan 4.420 nan 0.000 0.260 118 P C 0.915 178.229 177.300 0.024 0.000 1.172 118 P CA 2.116 65.236 63.100 0.034 0.000 0.760 118 P CB 0.233 31.952 31.700 0.031 0.000 0.773 119 G N 2.450 111.259 108.800 0.015 0.000 2.198 119 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 119 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 119 G C 0.502 175.405 174.900 0.006 0.000 1.025 119 G CA -0.054 45.051 45.100 0.008 0.000 0.769 119 G HN 0.862 nan 8.290 nan 0.000 0.507 120 A N -0.221 122.601 122.820 0.002 0.000 2.561 120 A HA 0.618 4.938 4.320 -0.000 0.000 0.234 120 A C 1.282 178.860 177.584 -0.009 0.000 1.055 120 A CA 1.022 53.058 52.037 -0.002 0.000 0.756 120 A CB 0.204 19.191 19.000 -0.023 0.000 0.986 120 A HN 2.218 nan 8.150 nan 0.000 0.505 121 A N 2.319 125.141 122.820 0.004 0.000 2.511 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.242 121 A C 1.615 179.191 177.584 -0.014 0.000 1.069 121 A CA 0.361 52.400 52.037 0.004 0.000 0.763 121 A CB -0.204 18.810 19.000 0.024 0.000 1.001 121 A HN 2.006 nan 8.150 nan 0.000 0.498 122 S N 1.608 117.296 115.700 -0.019 0.000 2.383 122 S HA -0.282 4.188 4.470 -0.000 0.000 0.229 122 S C 1.759 176.336 174.600 -0.039 0.000 1.030 122 S CA 1.480 59.658 58.200 -0.038 0.000 1.002 122 S CB -0.433 62.748 63.200 -0.033 0.000 0.829 122 S HN 0.914 nan 8.310 nan 0.000 0.467 123 Q N 1.428 121.221 119.800 -0.012 0.000 2.170 123 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 123 Q C 2.169 178.167 176.000 -0.003 0.000 0.976 123 Q CA 1.599 57.401 55.803 -0.002 0.000 0.858 123 Q CB -1.057 27.696 28.738 0.025 0.000 0.907 123 Q HN 0.541 nan 8.270 nan 0.000 0.433 124 V N 1.237 121.153 119.914 0.004 0.000 2.323 124 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 124 V C 2.675 178.687 176.094 -0.137 0.000 1.041 124 V CA 1.383 63.693 62.300 0.016 0.000 1.025 124 V CB -0.471 31.397 31.823 0.075 0.000 0.656 124 V HN 0.154 nan 8.190 nan 0.000 0.451 125 V N -0.053 119.776 119.914 -0.142 0.000 2.287 125 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 125 V C 2.428 178.394 176.094 -0.213 0.000 1.053 125 V CA 2.451 64.622 62.300 -0.214 0.000 1.027 125 V CB -0.600 31.125 31.823 -0.163 0.000 0.646 125 V HN 0.615 nan 8.190 nan 0.000 0.447 126 E N -0.052 120.063 120.200 -0.141 0.000 2.038 126 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 126 E C 2.289 178.839 176.600 -0.083 0.000 1.000 126 E CA 1.552 57.896 56.400 -0.093 0.000 0.803 126 E CB -0.350 29.315 29.700 -0.058 0.000 0.750 126 E HN 0.568 nan 8.360 nan 0.000 0.448 127 A N 0.494 123.251 122.820 -0.104 0.000 1.908 127 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 127 A C 2.405 179.833 177.584 -0.261 0.000 1.181 127 A CA 1.871 53.858 52.037 -0.083 0.000 0.627 127 A CB -1.305 17.719 19.000 0.039 0.000 0.818 127 A HN 0.459 nan 8.150 nan 0.000 0.445 128 G N -1.605 106.769 108.800 -0.710 0.000 2.440 128 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 128 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 128 G C 1.579 176.219 174.900 -0.433 0.000 1.154 128 G CA 1.187 45.577 45.100 -1.183 0.000 0.767 128 G HN 0.765 nan 8.290 nan 0.000 0.552 129 H N 0.911 119.773 119.070 -0.347 0.000 2.387 129 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 129 H C 2.783 178.016 175.328 -0.158 0.000 1.099 129 H CA 1.181 57.104 56.048 -0.208 0.000 1.315 129 H CB 0.058 29.726 29.762 -0.157 0.000 1.380 129 H HN 0.345 nan 8.280 nan 0.000 0.513 130 A N 0.741 123.485 122.820 -0.128 0.000 1.933 130 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 130 A C 1.789 179.286 177.584 -0.144 0.000 1.175 130 A CA 0.968 52.928 52.037 -0.129 0.000 0.628 130 A CB -0.403 18.563 19.000 -0.056 0.000 0.814 130 A HN 0.376 nan 8.150 nan 0.000 0.444 134 L N 1.821 122.962 121.223 -0.137 0.000 2.012 134 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 134 L C 1.941 178.758 176.870 -0.089 0.000 1.073 134 L CA 2.480 57.264 54.840 -0.092 0.000 0.748 134 L CB -1.143 40.866 42.059 -0.082 0.000 0.891 134 L HN 0.029 nan 8.230 nan 0.000 0.431 135 T N -0.749 113.733 114.554 -0.120 0.000 2.674 135 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 135 T C 1.988 176.623 174.700 -0.108 0.000 1.039 135 T CA 1.808 63.829 62.100 -0.132 0.000 1.150 135 T CB -0.606 68.165 68.868 -0.161 0.000 0.864 135 T HN 0.237 nan 8.240 nan 0.000 0.427 136 V N 1.526 121.383 119.914 -0.096 0.000 2.332 136 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 136 V C 2.634 178.713 176.094 -0.025 0.000 1.055 136 V CA 1.819 64.086 62.300 -0.056 0.000 1.038 136 V CB -0.667 31.116 31.823 -0.067 0.000 0.651 136 V HN 0.369 nan 8.190 nan 0.000 0.450 137 R N -0.121 120.358 120.500 -0.034 0.000 2.081 137 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 137 R C 2.287 178.606 176.300 0.031 0.000 1.131 137 R CA 1.717 57.814 56.100 -0.004 0.000 0.960 137 R CB -0.182 30.109 30.300 -0.015 0.000 0.856 137 R HN 0.388 nan 8.270 nan 0.000 0.436 138 I N 0.614 121.199 120.570 0.025 0.000 2.226 138 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 138 I C 2.381 178.614 176.117 0.194 0.000 1.100 138 I CA 1.116 62.470 61.300 0.090 0.000 1.374 138 I CB -0.850 37.171 38.000 0.036 0.000 1.057 138 I HN 0.092 nan 8.210 nan 0.000 0.413 139 V N 0.828 120.806 119.914 0.106 0.000 2.343 139 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 139 V C 2.586 178.799 176.094 0.199 0.000 1.051 139 V CA 2.261 64.692 62.300 0.218 0.000 1.036 139 V CB -1.034 30.848 31.823 0.098 0.000 0.654 139 V HN 0.432 nan 8.190 nan 0.000 0.451 140 T N -0.339 114.282 114.554 0.112 0.000 2.746 140 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 140 T C 1.798 176.552 174.700 0.090 0.000 1.039 140 T CA 1.705 63.855 62.100 0.082 0.000 1.142 140 T CB -0.259 68.638 68.868 0.048 0.000 0.866 140 T HN 0.595 nan 8.240 nan 0.000 0.444 141 E N 1.074 121.336 120.200 0.103 0.000 2.118 141 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 141 E C 2.542 179.218 176.600 0.127 0.000 0.992 141 E CA 0.997 57.458 56.400 0.103 0.000 0.804 141 E CB -0.230 29.530 29.700 0.099 0.000 0.741 141 E HN 0.489 nan 8.360 nan 0.000 0.458 142 A N 1.186 124.121 122.820 0.193 0.000 1.933 142 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 142 A C 2.039 179.687 177.584 0.106 0.000 1.175 142 A CA 1.398 53.547 52.037 0.186 0.000 0.628 142 A CB -0.372 18.806 19.000 0.297 0.000 0.814 142 A HN 0.186 nan 8.150 nan 0.000 0.444 143 Q N -0.756 119.102 119.800 0.098 0.000 2.123 143 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 143 Q C 2.403 178.425 176.000 0.037 0.000 0.966 143 Q CA 1.123 56.953 55.803 0.046 0.000 0.845 143 Q CB -0.339 28.425 28.738 0.043 0.000 0.907 143 Q HN 0.680 nan 8.270 nan 0.000 0.439 144 A N 1.232 124.082 122.820 0.049 0.000 1.898 144 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 144 A C 2.251 179.857 177.584 0.037 0.000 1.181 144 A CA 1.484 53.544 52.037 0.039 0.000 0.620 144 A CB -0.652 18.373 19.000 0.042 0.000 0.819 144 A HN 0.371 nan 8.150 nan 0.000 0.442 145 A N -1.683 121.167 122.820 0.050 0.000 2.172 145 A HA 0.352 4.672 4.320 -0.000 0.000 0.216 145 A C 1.893 179.498 177.584 0.036 0.000 1.154 145 A CA 1.396 53.462 52.037 0.049 0.000 0.701 145 A CB -1.059 17.982 19.000 0.069 0.000 0.789 145 A HN 1.965 nan 8.150 nan 0.000 0.465 146 G N -0.861 107.955 108.800 0.025 0.000 2.147 146 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 146 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 146 G C 0.300 175.198 174.900 -0.003 0.000 1.005 146 G CA 0.710 45.812 45.100 0.004 0.000 0.713 146 G HN 0.440 nan 8.290 nan 0.000 0.515 147 D N -0.278 120.131 120.400 0.016 0.000 2.213 147 D HA 0.203 4.843 4.640 -0.000 0.000 0.205 147 D C 1.754 177.961 176.300 -0.154 0.000 0.961 147 D CA 1.377 55.398 54.000 0.035 0.000 0.853 147 D CB 0.226 41.135 40.800 0.182 0.000 0.967 147 D HN 0.872 nan 8.370 nan 0.000 0.496 148 I N -3.452 117.002 120.570 -0.193 0.000 3.108 148 I HA 0.664 4.834 4.170 -0.000 0.000 0.312 148 I C 0.624 176.634 176.117 -0.178 0.000 1.095 148 I CA -1.459 59.646 61.300 -0.325 0.000 1.000 148 I CB 1.666 39.430 38.000 -0.394 0.000 1.229 148 I HN -0.165 nan 8.210 nan 0.000 0.454 149 G N 1.265 109.952 108.800 -0.187 0.000 2.651 149 G HA2 0.541 4.501 3.960 -0.000 0.000 0.260 149 G HA3 0.541 4.501 3.960 -0.000 0.000 0.260 149 G C -2.664 172.192 174.900 -0.074 0.000 1.216 149 G CA -1.005 44.025 45.100 -0.117 0.000 0.913 149 G HN 0.547 nan 8.290 nan 0.000 0.535 150 P HA 0.538 nan 4.420 nan 0.000 0.274 150 P C 0.335 177.621 177.300 -0.024 0.000 1.246 150 P CA 0.328 63.411 63.100 -0.027 0.000 0.795 150 P CB 1.320 33.007 31.700 -0.022 0.000 1.006 151 G N -0.112 108.683 108.800 -0.009 0.000 2.359 151 G HA2 0.118 4.078 3.960 -0.000 0.000 0.314 151 G HA3 0.118 4.078 3.960 -0.000 0.000 0.314 151 G C -1.683 173.224 174.900 0.010 0.000 1.364 151 G CA -0.792 44.307 45.100 -0.002 0.000 0.978 151 G HN 0.558 nan 8.290 nan 0.000 0.615 152 D N 0.730 121.139 120.400 0.015 0.000 2.349 152 D HA 0.461 5.101 4.640 -0.000 0.000 0.266 152 D C 1.563 177.882 176.300 0.032 0.000 1.293 152 D CA 0.760 54.773 54.000 0.021 0.000 0.926 152 D CB 1.093 41.905 40.800 0.020 0.000 1.090 152 D HN 0.866 nan 8.370 nan 0.000 0.502 153 A N 3.334 126.174 122.820 0.033 0.000 2.024 153 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 153 A C 2.275 179.881 177.584 0.037 0.000 1.164 153 A CA 1.403 53.466 52.037 0.043 0.000 0.643 153 A CB -0.151 18.873 19.000 0.041 0.000 0.806 153 A HN 0.567 nan 8.150 nan 0.000 0.451 154 S N -0.604 115.112 115.700 0.026 0.000 2.383 154 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 154 S C 2.124 176.745 174.600 0.036 0.000 1.026 154 S CA 0.919 59.131 58.200 0.019 0.000 0.981 154 S CB -0.231 62.978 63.200 0.015 0.000 0.818 154 S HN 0.518 nan 8.310 nan 0.000 0.472 155 R N 0.979 121.505 120.500 0.044 0.000 2.090 155 R HA 0.168 4.508 4.340 -0.000 0.000 0.228 155 R C 2.143 178.498 176.300 0.092 0.000 1.110 155 R CA 0.720 56.853 56.100 0.056 0.000 0.973 155 R CB -0.913 29.414 30.300 0.045 0.000 0.869 155 R HN 0.440 nan 8.270 nan 0.000 0.440 156 I N 0.733 121.368 120.570 0.108 0.000 2.179 156 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 156 I C 2.492 178.756 176.117 0.246 0.000 1.088 156 I CA 1.535 62.950 61.300 0.193 0.000 1.357 156 I CB -0.449 37.640 38.000 0.149 0.000 1.051 156 I HN 0.085 nan 8.210 nan 0.000 0.409 157 A N 0.423 123.318 122.820 0.126 0.000 1.933 157 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 157 A C 2.239 179.864 177.584 0.069 0.000 1.175 157 A CA 1.495 53.569 52.037 0.062 0.000 0.628 157 A CB -0.765 18.226 19.000 -0.014 0.000 0.814 157 A HN 0.387 nan 8.150 nan 0.000 0.444 158 L N -0.114 121.157 121.223 0.080 0.000 2.046 158 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 158 L C 2.405 179.315 176.870 0.068 0.000 1.077 158 L CA 1.814 56.714 54.840 0.100 0.000 0.747 158 L CB -0.492 41.610 42.059 0.072 0.000 0.896 158 L HN 0.159 nan 8.230 nan 0.000 0.432 159 V N -0.011 119.945 119.914 0.070 0.000 2.343 159 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 159 V C 2.788 178.796 176.094 -0.144 0.000 1.051 159 V CA 1.603 63.919 62.300 0.027 0.000 1.036 159 V CB -1.387 30.538 31.823 0.170 0.000 0.654 159 V HN 0.607 nan 8.190 nan 0.000 0.451 160 A N -0.176 122.522 122.820 -0.204 0.000 1.883 160 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 160 A C 2.139 179.683 177.584 -0.068 0.000 1.186 160 A CA 2.162 53.944 52.037 -0.425 0.000 0.624 160 A CB -0.757 18.077 19.000 -0.278 0.000 0.822 160 A HN 0.514 nan 8.150 nan 0.000 0.444 161 F N 1.189 121.038 119.950 -0.169 0.000 2.134 161 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 161 F C 2.507 178.216 175.800 -0.151 0.000 1.097 161 F CA 0.911 58.795 58.000 -0.193 0.000 1.264 161 F CB -0.918 37.958 39.000 -0.206 0.000 1.001 161 F HN 0.261 nan 8.300 nan 0.000 0.479 162 A N -0.220 122.436 122.820 -0.273 0.000 1.865 162 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 162 A C 2.250 179.658 177.584 -0.293 0.000 1.191 162 A CA 2.568 54.401 52.037 -0.339 0.000 0.623 162 A CB -1.514 17.357 19.000 -0.216 0.000 0.826 162 A HN 0.444 nan 8.150 nan 0.000 0.444 163 T N -0.343 113.995 114.554 -0.360 0.000 2.635 163 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 163 T C 1.493 175.847 174.700 -0.578 0.000 1.040 163 T CA 1.978 63.746 62.100 -0.554 0.000 1.156 163 T CB -0.465 67.864 68.868 -0.900 0.000 0.863 163 T HN 0.431 nan 8.240 nan 0.000 0.430 164 F N -0.097 119.807 119.950 -0.077 0.000 2.416 164 F HA 0.161 4.688 4.527 -0.000 0.000 0.296 164 F C 2.337 178.258 175.800 0.203 0.000 1.099 164 F CA 0.358 58.394 58.000 0.061 0.000 1.427 164 F CB -0.649 38.407 39.000 0.094 0.000 1.079 164 F HN 0.213 nan 8.300 nan 0.000 0.536 165 H N 0.043 119.168 119.070 0.090 0.000 2.389 165 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 165 H C 2.446 177.794 175.328 0.033 0.000 1.081 165 H CA 1.463 57.589 56.048 0.130 0.000 1.345 165 H CB -0.586 29.001 29.762 -0.293 0.000 1.393 165 H HN 0.194 nan 8.280 nan 0.000 0.520 166 G N 0.572 109.306 108.800 -0.110 0.000 2.446 166 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 166 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 166 G C 1.794 176.632 174.900 -0.103 0.000 1.168 166 G CA 1.096 46.110 45.100 -0.143 0.000 0.771 166 G HN 0.460 nan 8.290 nan 0.000 0.551 167 I N 1.425 121.964 120.570 -0.052 0.000 2.163 167 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 167 I C 3.318 179.453 176.117 0.030 0.000 1.085 167 I CA 1.043 62.351 61.300 0.012 0.000 1.347 167 I CB -0.290 37.765 38.000 0.091 0.000 1.044 167 I HN 0.257 nan 8.210 nan 0.000 0.408 168 A N 0.414 123.274 122.820 0.068 0.000 1.902 168 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 168 A C 2.383 179.930 177.584 -0.061 0.000 1.181 168 A CA 2.477 54.537 52.037 0.038 0.000 0.623 168 A CB -1.084 17.990 19.000 0.123 0.000 0.818 168 A HN 0.399 nan 8.150 nan 0.000 0.443 169 T N 0.192 114.646 114.554 -0.167 0.000 2.708 169 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 169 T C 1.754 176.406 174.700 -0.080 0.000 1.037 169 T CA 1.513 63.514 62.100 -0.165 0.000 1.146 169 T CB -0.326 68.396 68.868 -0.243 0.000 0.865 169 T HN 0.209 nan 8.240 nan 0.000 0.435 170 L N 1.223 122.407 121.223 -0.066 0.000 2.017 170 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 170 L C 2.816 179.671 176.870 -0.024 0.000 1.073 170 L CA 1.748 56.565 54.840 -0.039 0.000 0.745 170 L CB -1.247 40.792 42.059 -0.033 0.000 0.894 170 L HN 0.251 nan 8.230 nan 0.000 0.432 171 A N -0.959 121.851 122.820 -0.017 0.000 1.902 171 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 171 A C 2.449 180.023 177.584 -0.017 0.000 1.181 171 A CA 1.649 53.680 52.037 -0.009 0.000 0.623 171 A CB -0.896 18.106 19.000 0.003 0.000 0.818 171 A HN 0.392 nan 8.150 nan 0.000 0.443 172 A N -0.725 122.082 122.820 -0.023 0.000 1.972 172 A HA 0.167 4.486 4.320 -0.000 0.000 0.219 172 A C 2.148 179.720 177.584 -0.020 0.000 1.169 172 A CA 1.674 53.697 52.037 -0.024 0.000 0.635 172 A CB -0.938 18.048 19.000 -0.023 0.000 0.810 172 A HN 0.777 nan 8.150 nan 0.000 0.446 173 G N -1.480 107.307 108.800 -0.021 0.000 3.042 173 G HA2 0.447 4.407 3.960 -0.000 0.000 0.212 173 G HA3 0.447 4.407 3.960 -0.000 0.000 0.212 173 G C 0.940 175.831 174.900 -0.014 0.000 1.166 173 G CA 0.585 45.675 45.100 -0.017 0.000 0.767 173 G HN 1.519 nan 8.290 nan 0.000 0.546 177 D N 2.030 122.429 120.400 -0.001 0.000 2.697 177 D HA -0.163 4.477 4.640 -0.000 0.000 0.235 177 D C 1.294 177.596 176.300 0.002 0.000 1.167 177 D CA 1.791 55.791 54.000 -0.000 0.000 0.656 177 D CB -0.835 39.965 40.800 -0.000 0.000 1.025 177 D HN 0.753 nan 8.370 nan 0.000 0.419 178 G N -1.395 107.406 108.800 0.002 0.000 2.205 178 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.261 178 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.261 178 G C 0.543 175.447 174.900 0.007 0.000 0.980 178 G CA 0.619 45.721 45.100 0.004 0.000 0.632 178 G HN 1.485 nan 8.290 nan 0.000 0.533 179 A N 1.135 123.960 122.820 0.009 0.000 2.454 179 A HA 0.630 4.950 4.320 -0.000 0.000 0.260 179 A C -1.581 176.013 177.584 0.017 0.000 1.106 179 A CA -0.676 51.370 52.037 0.015 0.000 0.780 179 A CB 0.185 19.195 19.000 0.017 0.000 1.044 179 A HN 0.185 nan 8.150 nan 0.000 0.498 180 P HA 0.043 nan 4.420 nan 0.000 0.267 180 P C 1.194 178.513 177.300 0.030 0.000 1.209 180 P CA -0.200 62.913 63.100 0.021 0.000 0.763 180 P CB 0.948 32.660 31.700 0.021 0.000 0.816 181 V N 3.389 123.320 119.914 0.030 0.000 2.278 181 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 181 V C 1.451 177.582 176.094 0.062 0.000 1.062 181 V CA 2.407 64.734 62.300 0.045 0.000 1.038 181 V CB -0.730 31.116 31.823 0.038 0.000 0.646 181 V HN 0.503 nan 8.190 nan 0.000 0.447 182 D N -0.210 120.219 120.400 0.049 0.000 2.116 182 D HA -0.197 4.442 4.640 -0.000 0.000 0.193 182 D C 2.232 178.571 176.300 0.065 0.000 0.998 182 D CA 2.002 56.034 54.000 0.053 0.000 0.836 182 D CB -0.271 40.550 40.800 0.035 0.000 0.951 182 D HN 0.682 nan 8.370 nan 0.000 0.449 183 E N -0.173 120.061 120.200 0.056 0.000 2.150 183 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 183 E C 2.202 178.848 176.600 0.076 0.000 0.985 183 E CA 0.406 56.841 56.400 0.059 0.000 0.814 183 E CB 0.230 29.956 29.700 0.044 0.000 0.752 183 E HN 0.134 nan 8.360 nan 0.000 0.466 184 V N 0.765 120.726 119.914 0.078 0.000 2.379 184 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 184 V C 2.319 178.498 176.094 0.142 0.000 1.044 184 V CA 1.027 63.379 62.300 0.086 0.000 1.036 184 V CB -0.226 31.635 31.823 0.063 0.000 0.664 184 V HN 0.111 nan 8.190 nan 0.000 0.453 185 V N 0.106 120.130 119.914 0.183 0.000 2.287 185 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 185 V C 2.611 178.880 176.094 0.290 0.000 1.053 185 V CA 2.752 65.237 62.300 0.309 0.000 1.027 185 V CB -1.041 30.915 31.823 0.221 0.000 0.646 185 V HN 0.599 nan 8.190 nan 0.000 0.447 186 T N 0.323 114.981 114.554 0.173 0.000 2.684 186 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 186 T C 2.070 176.872 174.700 0.170 0.000 1.036 186 T CA 1.733 63.921 62.100 0.146 0.000 1.148 186 T CB -0.494 68.430 68.868 0.093 0.000 0.863 186 T HN 0.580 nan 8.240 nan 0.000 0.436 187 A N 1.502 124.409 122.820 0.146 0.000 1.883 187 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 187 A C 2.652 180.339 177.584 0.171 0.000 1.186 187 A CA 2.050 54.167 52.037 0.134 0.000 0.624 187 A CB -1.193 17.865 19.000 0.096 0.000 0.822 187 A HN 0.522 nan 8.150 nan 0.000 0.444 188 A N -0.723 122.210 122.820 0.188 0.000 1.902 188 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 188 A C 2.454 180.263 177.584 0.374 0.000 1.181 188 A CA 2.092 54.234 52.037 0.175 0.000 0.623 188 A CB -0.888 18.109 19.000 -0.005 0.000 0.818 188 A HN 0.460 nan 8.150 nan 0.000 0.443 189 S N 0.166 116.178 115.700 0.520 0.000 2.356 189 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 189 S C 1.652 176.535 174.600 0.471 0.000 1.032 189 S CA 1.468 60.004 58.200 0.560 0.000 1.005 189 S CB -0.438 62.967 63.200 0.341 0.000 0.867 189 S HN 0.607 nan 8.310 nan 0.000 0.449 190 D N 1.054 121.649 120.400 0.325 0.000 2.117 190 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 190 D C 2.123 178.607 176.300 0.308 0.000 0.987 190 D CA 1.290 55.461 54.000 0.285 0.000 0.829 190 D CB -0.763 40.150 40.800 0.187 0.000 0.961 190 D HN 0.318 nan 8.370 nan 0.000 0.460 191 T N 0.560 115.275 114.554 0.269 0.000 2.777 191 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 191 T C 1.699 176.563 174.700 0.274 0.000 1.040 191 T CA 0.573 62.806 62.100 0.221 0.000 1.141 191 T CB -0.451 68.519 68.868 0.170 0.000 0.868 191 T HN 0.068 nan 8.240 nan 0.000 0.444 192 F N 1.098 121.171 119.950 0.205 0.000 2.069 192 F HA -0.106 4.421 4.527 0.000 0.000 0.298 192 F C 2.251 178.204 175.800 0.256 0.000 1.113 192 F CA 1.106 59.242 58.000 0.228 0.000 1.214 192 F CB -0.518 38.676 39.000 0.324 0.000 0.978 192 F HN 0.289 nan 8.300 nan 0.000 0.474 193 W N 1.697 123.103 121.300 0.177 0.000 2.335 193 W HA -0.250 4.410 4.660 -0.000 0.000 0.311 193 W C 2.369 178.854 176.519 -0.056 0.000 1.213 193 W CA 2.131 59.482 57.345 0.009 0.000 1.274 193 W CB -0.563 28.934 29.460 0.061 0.000 1.148 193 W HN 0.041 nan 8.180 nan 0.000 0.498 194 R N -0.390 120.136 120.500 0.043 0.000 2.096 194 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 194 R C 2.528 178.734 176.300 -0.157 0.000 1.127 194 R CA 1.461 57.527 56.100 -0.057 0.000 0.968 194 R CB -1.087 29.256 30.300 0.071 0.000 0.861 194 R HN 0.226 nan 8.270 nan 0.000 0.440 195 G N 0.169 108.895 108.800 -0.123 0.000 2.534 195 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 195 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 195 G C 1.281 176.038 174.900 -0.238 0.000 1.128 195 G CA 0.213 45.233 45.100 -0.133 0.000 0.784 195 G HN 0.144 nan 8.290 nan 0.000 0.542 196 L N -0.036 120.946 121.223 -0.400 0.000 2.425 196 L HA 0.323 4.663 4.340 -0.000 0.000 0.215 196 L C 1.909 178.503 176.870 -0.460 0.000 1.065 196 L CA 0.095 54.672 54.840 -0.440 0.000 0.842 196 L CB 0.168 41.889 42.059 -0.564 0.000 1.033 196 L HN 0.137 nan 8.230 nan 0.000 0.474 197 A N 1.248 123.700 122.820 -0.613 0.000 2.899 197 A HA 0.234 4.554 4.320 -0.000 0.000 0.287 197 A C 0.063 177.464 177.584 -0.307 0.000 1.715 197 A CA 0.034 51.727 52.037 -0.573 0.000 1.393 197 A CB -0.444 18.119 19.000 -0.727 0.000 1.070 197 A HN 0.188 nan 8.150 nan 0.000 0.587 198 Q N 0.000 119.659 119.800 -0.236 0.000 2.315 198 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 198 Q CA 0.000 55.712 55.803 -0.151 0.000 1.022 198 Q CB 0.000 28.658 28.738 -0.133 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481