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 3ccl_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.872 175.800 0.120 0.000 0.967 10 F CA 0.000 58.083 58.000 0.138 0.000 1.383 10 F CB 0.000 39.086 39.000 0.143 0.000 1.145 11 H N 1.901 120.271 119.070 -1.166 0.000 2.387 11 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 11 H C 1.637 176.770 175.328 -0.325 0.000 1.099 11 H CA 1.921 57.489 56.048 -0.799 0.000 1.315 11 H CB -0.791 28.373 29.762 -0.997 0.000 1.380 11 H HN 0.738 nan 8.280 nan 0.000 0.513 12 E N 0.615 120.290 120.200 -0.875 0.000 2.028 12 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 12 E C 1.259 177.725 176.600 -0.224 0.000 0.988 12 E CA 0.842 56.931 56.400 -0.518 0.000 0.799 12 E CB 0.140 29.532 29.700 -0.513 0.000 0.755 12 E HN 0.239 nan 8.360 nan 0.000 0.447 13 M N 0.672 120.185 119.600 -0.145 0.000 2.726 13 M HA 0.089 4.569 4.480 -0.000 0.000 0.211 13 M C 0.818 177.131 176.300 0.021 0.000 1.190 13 M CA 0.675 55.960 55.300 -0.025 0.000 1.000 13 M CB -0.020 32.596 32.600 0.027 0.000 1.790 13 M HN 0.077 nan 8.290 nan 0.000 0.467 14 R N 0.297 120.763 120.500 -0.056 0.000 2.635 14 R HA 0.128 4.468 4.340 -0.000 0.000 0.241 14 R C 0.024 176.250 176.300 -0.122 0.000 0.941 14 R CA 0.159 56.213 56.100 -0.076 0.000 1.014 14 R CB 0.716 30.999 30.300 -0.029 0.000 1.517 14 R HN 0.556 nan 8.270 nan 0.000 0.594 15 E N 3.520 123.654 120.200 -0.112 0.000 2.299 15 E HA 0.223 4.573 4.350 -0.000 0.000 0.272 15 E C -2.363 174.123 176.600 -0.190 0.000 1.043 15 E CA -1.984 54.355 56.400 -0.101 0.000 0.895 15 E CB 0.284 29.967 29.700 -0.029 0.000 1.011 15 E HN -0.142 nan 8.360 nan 0.000 0.432 16 P HA -0.089 nan 4.420 nan 0.000 0.270 16 P C -0.579 176.258 177.300 -0.772 0.000 1.216 16 P CA 0.299 63.017 63.100 -0.636 0.000 0.788 16 P CB 0.418 31.562 31.700 -0.926 0.000 0.883 17 R N 0.160 120.315 120.500 -0.574 0.000 2.733 17 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 17 R C -1.326 174.880 176.300 -0.158 0.000 1.029 17 R CA -0.970 54.968 56.100 -0.271 0.000 0.888 17 R CB 0.667 30.906 30.300 -0.101 0.000 1.251 17 R HN 0.171 nan 8.270 nan 0.000 0.464 18 I N 2.107 122.683 120.570 0.009 0.000 2.312 18 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 18 I C 1.187 177.293 176.117 -0.017 0.000 1.031 18 I CA -0.331 60.986 61.300 0.028 0.000 1.293 18 I CB 1.540 39.602 38.000 0.105 0.000 1.403 18 I HN 0.744 nan 8.210 nan 0.000 0.484 19 E N 6.481 126.643 120.200 -0.064 0.000 2.033 19 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 19 E C 0.157 176.738 176.600 -0.031 0.000 0.979 19 E CA 1.157 57.519 56.400 -0.062 0.000 0.802 19 E CB 0.444 30.061 29.700 -0.140 0.000 0.763 19 E HN 0.709 nan 8.360 nan 0.000 0.449 20 K N -2.017 118.356 120.400 -0.047 0.000 2.625 20 K HA 0.399 4.719 4.320 -0.000 0.000 0.284 20 K C -1.376 175.177 176.600 -0.079 0.000 0.984 20 K CA -0.698 55.558 56.287 -0.052 0.000 0.865 20 K CB 1.621 34.090 32.500 -0.051 0.000 1.468 20 K HN -0.202 nan 8.250 nan 0.000 0.407 21 V N 1.888 121.745 119.914 -0.094 0.000 2.380 21 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 21 V C -0.885 175.094 176.094 -0.192 0.000 1.015 21 V CA -0.786 61.434 62.300 -0.134 0.000 0.834 21 V CB 1.581 33.360 31.823 -0.073 0.000 1.009 21 V HN 0.578 nan 8.190 nan 0.000 0.428 22 V N 6.061 125.858 119.914 -0.195 0.000 2.333 22 V HA 0.370 4.490 4.120 -0.000 0.000 0.274 22 V C 0.107 176.086 176.094 -0.192 0.000 1.028 22 V CA -0.655 61.535 62.300 -0.183 0.000 0.851 22 V CB 1.614 33.349 31.823 -0.147 0.000 1.000 22 V HN 0.695 nan 8.190 nan 0.000 0.456 23 V N 2.995 122.781 119.914 -0.214 0.000 2.383 23 V HA 0.663 4.783 4.120 -0.000 0.000 0.275 23 V C -0.218 175.842 176.094 -0.056 0.000 1.036 23 V CA -0.198 61.998 62.300 -0.174 0.000 0.889 23 V CB 1.096 32.752 31.823 -0.279 0.000 0.985 23 V HN 1.000 nan 8.190 nan 0.000 0.459 24 H N 5.697 124.685 119.070 -0.135 0.000 2.930 24 H HA 0.624 5.180 4.556 -0.000 0.000 0.371 24 H C -1.902 173.379 175.328 -0.079 0.000 1.169 24 H CA -1.465 54.521 56.048 -0.103 0.000 1.157 24 H CB 2.382 32.082 29.762 -0.103 0.000 1.789 24 H HN 0.719 nan 8.280 nan 0.000 0.547 25 M N 3.313 122.452 119.600 -0.767 0.000 2.018 25 M HA 0.260 4.739 4.480 -0.000 0.000 0.311 25 M C 0.231 176.129 176.300 -0.669 0.000 0.928 25 M CA -0.712 54.195 55.300 -0.655 0.000 0.911 25 M CB 1.869 34.304 32.600 -0.275 0.000 1.447 25 M HN 0.809 nan 8.290 nan 0.000 0.407 26 G N 3.849 112.232 108.800 -0.695 0.000 2.639 26 G HA2 0.398 4.358 3.960 -0.000 0.000 0.312 26 G HA3 0.398 4.358 3.960 -0.000 0.000 0.312 26 G C 0.580 175.393 174.900 -0.146 0.000 0.911 26 G CA -0.297 44.702 45.100 -0.169 0.000 1.410 26 G HN 0.768 nan 8.290 nan 0.000 0.469 27 I N 1.604 122.072 120.570 -0.168 0.000 2.330 27 I HA 0.195 4.365 4.170 -0.000 0.000 0.229 27 I C 2.122 178.035 176.117 -0.339 0.000 1.063 27 I CA 1.354 62.510 61.300 -0.241 0.000 1.367 27 I CB 0.005 37.856 38.000 -0.248 0.000 1.158 27 I HN 0.551 nan 8.210 nan 0.000 0.411 28 G N -0.417 108.154 108.800 -0.381 0.000 2.559 28 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.202 28 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.202 28 G C -0.071 174.668 174.900 -0.268 0.000 0.992 28 G CA -0.009 44.903 45.100 -0.312 0.000 0.764 28 G HN 0.751 nan 8.290 nan 0.000 0.525 36 N N 1.799 120.514 118.700 0.025 0.000 2.519 36 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 36 N C 1.383 176.898 175.510 0.008 0.000 1.062 36 N CA 1.382 54.442 53.050 0.018 0.000 0.910 36 N CB -0.106 38.396 38.487 0.024 0.000 0.958 36 N HN 0.695 nan 8.380 nan 0.000 0.445 37 A N 1.162 123.983 122.820 0.001 0.000 2.167 37 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 37 A C 1.989 179.563 177.584 -0.017 0.000 1.151 37 A CA 0.366 52.395 52.037 -0.012 0.000 0.735 37 A CB -0.322 18.660 19.000 -0.030 0.000 0.802 37 A HN 0.314 nan 8.150 nan 0.000 0.467 38 E N 0.351 120.543 120.200 -0.014 0.000 2.110 38 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 38 E C 1.005 177.599 176.600 -0.011 0.000 0.988 38 E CA 1.135 57.526 56.400 -0.015 0.000 0.804 38 E CB -0.142 29.551 29.700 -0.012 0.000 0.745 38 E HN 0.564 nan 8.360 nan 0.000 0.458 39 D N 0.900 121.297 120.400 -0.004 0.000 2.149 39 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 39 D C 2.191 178.493 176.300 0.003 0.000 0.990 39 D CA 1.178 55.178 54.000 -0.000 0.000 0.839 39 D CB -0.187 40.615 40.800 0.003 0.000 0.948 39 D HN 0.390 nan 8.370 nan 0.000 0.460 40 I N -1.797 118.775 120.570 0.003 0.000 2.353 40 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 40 I C 2.382 178.507 176.117 0.014 0.000 1.119 40 I CA 0.720 62.027 61.300 0.011 0.000 1.417 40 I CB -0.494 37.513 38.000 0.012 0.000 1.078 40 I HN -0.115 nan 8.210 nan 0.000 0.421 41 L N 1.711 122.933 121.223 -0.002 0.000 2.093 41 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 41 L C 2.857 179.718 176.870 -0.015 0.000 1.085 41 L CA 1.571 56.403 54.840 -0.014 0.000 0.755 41 L CB -1.022 41.012 42.059 -0.041 0.000 0.904 41 L HN 0.430 nan 8.230 nan 0.000 0.435 42 G N -0.290 108.503 108.800 -0.012 0.000 2.446 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 42 G C 1.405 176.309 174.900 0.006 0.000 1.168 42 G CA 0.639 45.733 45.100 -0.010 0.000 0.771 42 G HN 0.422 nan 8.290 nan 0.000 0.551 43 E N -0.356 119.854 120.200 0.017 0.000 2.152 43 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 43 E C 2.317 178.949 176.600 0.053 0.000 0.983 43 E CA 0.259 56.676 56.400 0.029 0.000 0.818 43 E CB -0.014 29.701 29.700 0.026 0.000 0.758 43 E HN 0.494 nan 8.360 nan 0.000 0.467 44 I N 1.181 121.794 120.570 0.072 0.000 2.500 44 I HA -0.191 3.978 4.170 -0.000 0.000 0.252 44 I C 2.367 178.612 176.117 0.214 0.000 1.142 44 I CA 1.449 62.834 61.300 0.142 0.000 1.451 44 I CB 0.030 38.135 38.000 0.176 0.000 1.093 44 I HN 0.186 nan 8.210 nan 0.000 0.430 45 T N -2.979 111.629 114.554 0.091 0.000 2.953 45 T HA 0.288 4.638 4.350 -0.000 0.000 0.247 45 T C 1.547 176.266 174.700 0.032 0.000 1.029 45 T CA 0.817 62.923 62.100 0.011 0.000 1.144 45 T CB 0.466 69.221 68.868 -0.187 0.000 0.870 45 T HN 0.440 nan 8.240 nan 0.000 0.446 46 G N 1.267 110.075 108.800 0.013 0.000 2.380 46 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.197 46 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.197 46 G C -0.008 174.889 174.900 -0.005 0.000 1.001 46 G CA 0.052 45.161 45.100 0.014 0.000 0.668 46 G HN 0.992 nan 8.290 nan 0.000 0.483 47 Q N 0.082 119.867 119.800 -0.025 0.000 2.416 47 Q HA 0.801 5.141 4.340 -0.000 0.000 0.279 47 Q C 0.233 176.213 176.000 -0.032 0.000 1.101 47 Q CA -1.159 54.627 55.803 -0.028 0.000 0.830 47 Q CB 1.604 30.320 28.738 -0.036 0.000 1.402 47 Q HN 0.274 nan 8.270 nan 0.000 0.445 48 M N 2.734 122.319 119.600 -0.026 0.000 2.239 48 M HA 0.237 4.717 4.480 -0.000 0.000 0.348 48 M C -2.105 174.175 176.300 -0.033 0.000 1.239 48 M CA -1.223 54.062 55.300 -0.025 0.000 1.114 48 M CB 0.752 33.341 32.600 -0.019 0.000 1.641 48 M HN 0.635 nan 8.290 nan 0.000 0.453 49 P HA 0.481 nan 4.420 nan 0.000 0.284 49 P C -1.655 175.628 177.300 -0.028 0.000 1.287 49 P CA -0.512 62.566 63.100 -0.036 0.000 0.824 49 P CB 1.155 32.833 31.700 -0.036 0.000 1.180 50 V N -2.247 117.651 119.914 -0.026 0.000 2.876 50 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 50 V C 0.309 176.395 176.094 -0.014 0.000 1.085 50 V CA -1.221 61.066 62.300 -0.021 0.000 0.945 50 V CB 1.815 33.623 31.823 -0.024 0.000 1.017 50 V HN 0.385 nan 8.190 nan 0.000 0.428 51 R N 1.075 121.568 120.500 -0.012 0.000 2.774 51 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 51 R C -0.169 176.128 176.300 -0.006 0.000 1.068 51 R CA -0.087 56.008 56.100 -0.008 0.000 1.180 51 R CB 0.611 30.905 30.300 -0.010 0.000 1.077 51 R HN 0.898 nan 8.270 nan 0.000 0.513 52 T N 2.087 116.641 114.554 0.000 0.000 2.841 52 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 52 T C 0.087 174.782 174.700 -0.009 0.000 0.991 52 T CA -0.702 61.398 62.100 0.001 0.000 0.966 52 T CB 2.103 70.992 68.868 0.034 0.000 0.962 52 T HN 0.274 nan 8.240 nan 0.000 0.438 53 K N 1.275 121.665 120.400 -0.017 0.000 2.651 53 K HA 0.938 5.258 4.320 -0.000 0.000 0.283 53 K C -0.279 176.306 176.600 -0.025 0.000 1.018 53 K CA -0.983 55.290 56.287 -0.022 0.000 1.127 53 K CB 0.819 33.304 32.500 -0.024 0.000 1.501 53 K HN 0.646 nan 8.250 nan 0.000 0.608 54 A N 0.173 122.976 122.820 -0.028 0.000 2.586 54 A HA 0.572 4.892 4.320 -0.000 0.000 0.290 54 A C -1.746 175.822 177.584 -0.027 0.000 1.086 54 A CA -0.774 51.246 52.037 -0.028 0.000 0.665 54 A CB 1.429 20.412 19.000 -0.028 0.000 1.279 54 A HN 0.505 nan 8.150 nan 0.000 0.423 55 K N 0.362 120.747 120.400 -0.024 0.000 2.477 55 K HA 0.781 5.101 4.320 -0.000 0.000 0.255 55 K C -1.271 175.318 176.600 -0.019 0.000 0.952 55 K CA -0.834 55.440 56.287 -0.022 0.000 0.826 55 K CB 2.232 34.720 32.500 -0.020 0.000 1.331 55 K HN 0.815 nan 8.250 nan 0.000 0.437 56 R N 0.080 120.570 120.500 -0.017 0.000 1.050 56 R HA -0.100 4.240 4.340 -0.000 0.000 0.427 56 R C -1.062 175.230 176.300 -0.013 0.000 1.355 56 R CA 0.178 56.271 56.100 -0.012 0.000 1.110 56 R CB -1.155 29.140 30.300 -0.009 0.000 3.300 56 R HN 0.721 nan 8.270 nan 0.000 0.509 57 T N 3.147 117.695 114.554 -0.010 0.000 2.888 57 T HA 0.342 4.692 4.350 -0.000 0.000 0.301 57 T C 0.342 175.043 174.700 0.002 0.000 1.001 57 T CA -0.324 61.771 62.100 -0.008 0.000 1.147 57 T CB 0.767 69.633 68.868 -0.003 0.000 0.931 57 T HN 0.279 nan 8.240 nan 0.000 0.541 58 V N 2.604 122.520 119.914 0.004 0.000 2.680 58 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 58 V C 1.437 177.558 176.094 0.046 0.000 1.052 58 V CA -0.822 61.490 62.300 0.021 0.000 0.908 58 V CB 1.798 33.631 31.823 0.018 0.000 1.001 58 V HN 1.000 nan 8.190 nan 0.000 0.431 59 G N 1.856 110.687 108.800 0.052 0.000 2.509 59 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 59 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 59 G C 0.690 175.651 174.900 0.102 0.000 1.124 59 G CA 0.601 45.744 45.100 0.071 0.000 0.776 59 G HN 0.925 nan 8.290 nan 0.000 0.547 60 E N -0.569 119.690 120.200 0.099 0.000 2.422 60 E HA 0.229 4.579 4.350 -0.000 0.000 0.267 60 E C -0.075 176.659 176.600 0.223 0.000 1.466 60 E CA -1.128 55.349 56.400 0.129 0.000 1.767 60 E CB -0.951 28.803 29.700 0.091 0.000 1.471 60 E HN 0.261 nan 8.360 nan 0.000 0.446 61 F N 1.521 121.487 119.950 0.026 0.000 2.905 61 F HA -0.214 4.313 4.527 -0.000 0.000 0.291 61 F C -1.145 174.675 175.800 0.032 0.000 1.002 61 F CA 0.175 58.192 58.000 0.028 0.000 0.978 61 F CB -0.471 38.548 39.000 0.032 0.000 1.036 61 F HN 0.289 nan 8.300 nan 0.000 0.820 62 D N 2.514 122.872 120.400 -0.069 0.000 2.772 62 D HA 0.253 4.893 4.640 -0.000 0.000 0.326 62 D C 1.196 177.429 176.300 -0.113 0.000 1.207 62 D CA 0.041 53.959 54.000 -0.136 0.000 0.777 62 D CB -0.119 40.651 40.800 -0.051 0.000 1.169 62 D HN 0.531 nan 8.370 nan 0.000 0.506 63 I N -2.598 117.873 120.570 -0.165 0.000 2.716 63 I HA 0.150 4.320 4.170 -0.000 0.000 0.259 63 I C 1.173 177.235 176.117 -0.091 0.000 1.172 63 I CA 0.184 61.430 61.300 -0.089 0.000 1.478 63 I CB 0.217 38.183 38.000 -0.056 0.000 1.104 63 I HN -0.200 nan 8.210 nan 0.000 0.439 64 R N 2.824 123.243 120.500 -0.135 0.000 2.248 64 R HA 0.048 4.388 4.340 -0.000 0.000 0.337 64 R C 1.181 177.435 176.300 -0.076 0.000 1.085 64 R CA 0.020 56.060 56.100 -0.100 0.000 0.934 64 R CB 0.592 30.820 30.300 -0.121 0.000 1.034 64 R HN 0.392 nan 8.270 nan 0.000 0.465 65 E N 3.098 123.267 120.200 -0.052 0.000 1.997 65 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 65 E C 0.255 176.831 176.600 -0.039 0.000 1.011 65 E CA 1.336 57.712 56.400 -0.041 0.000 0.847 65 E CB -0.175 29.506 29.700 -0.030 0.000 0.787 65 E HN 0.750 nan 8.360 nan 0.000 0.472 66 G N 1.825 110.605 108.800 -0.035 0.000 2.519 66 G HA2 0.239 4.199 3.960 -0.000 0.000 0.306 66 G HA3 0.239 4.199 3.960 -0.000 0.000 0.306 66 G C -1.141 173.739 174.900 -0.034 0.000 0.965 66 G CA 0.076 45.157 45.100 -0.031 0.000 1.291 66 G HN 0.414 nan 8.290 nan 0.000 0.450 67 D N 1.587 121.966 120.400 -0.036 0.000 2.706 67 D HA 0.271 4.911 4.640 -0.000 0.000 0.225 67 D C -3.295 172.987 176.300 -0.029 0.000 1.241 67 D CA -1.856 52.123 54.000 -0.035 0.000 0.784 67 D CB 0.943 41.712 40.800 -0.051 0.000 1.521 67 D HN 0.049 nan 8.370 nan 0.000 0.461 68 P HA 0.205 nan 4.420 nan 0.000 0.262 68 P C 0.169 177.458 177.300 -0.018 0.000 1.182 68 P CA 0.200 63.292 63.100 -0.014 0.000 0.761 68 P CB 0.698 32.395 31.700 -0.005 0.000 0.795 69 I N 0.845 121.400 120.570 -0.024 0.000 4.866 69 I HA 0.263 4.433 4.170 -0.000 0.000 0.325 69 I C 1.063 177.147 176.117 -0.056 0.000 1.240 69 I CA 0.297 61.570 61.300 -0.046 0.000 1.355 69 I CB 0.863 38.840 38.000 -0.037 0.000 1.395 69 I HN 0.495 nan 8.210 nan 0.000 0.479 70 G N 0.676 109.464 108.800 -0.020 0.000 2.731 70 G HA2 0.805 4.765 3.960 -0.000 0.000 0.309 70 G HA3 0.805 4.765 3.960 -0.000 0.000 0.309 70 G C -1.887 173.016 174.900 0.004 0.000 1.273 70 G CA 0.200 45.287 45.100 -0.021 0.000 0.798 70 G HN 0.217 nan 8.290 nan 0.000 0.509 71 A N -0.879 121.952 122.820 0.018 0.000 2.581 71 A HA 0.939 5.259 4.320 -0.000 0.000 0.290 71 A C -0.979 176.642 177.584 0.061 0.000 1.119 71 A CA 0.077 52.127 52.037 0.020 0.000 0.670 71 A CB 1.982 20.971 19.000 -0.019 0.000 1.280 71 A HN 1.552 nan 8.150 nan 0.000 0.425 72 K N -1.060 119.354 120.400 0.024 0.000 2.615 72 K HA 0.764 5.084 4.320 -0.000 0.000 0.291 72 K C -1.989 174.585 176.600 -0.043 0.000 1.017 72 K CA -0.844 55.452 56.287 0.016 0.000 0.882 72 K CB 1.804 34.320 32.500 0.027 0.000 1.522 72 K HN 0.830 nan 8.250 nan 0.000 0.412 73 V N 1.120 120.985 119.914 -0.081 0.000 2.655 73 V HA 0.343 4.463 4.120 -0.000 0.000 0.301 73 V C -0.879 175.131 176.094 -0.139 0.000 1.082 73 V CA -0.639 61.593 62.300 -0.112 0.000 0.899 73 V CB 1.810 33.544 31.823 -0.148 0.000 1.014 73 V HN 0.936 nan 8.190 nan 0.000 0.429 74 T N 3.594 118.082 114.554 -0.109 0.000 2.738 74 T HA 0.734 5.084 4.350 -0.000 0.000 0.298 74 T C -0.485 174.151 174.700 -0.106 0.000 0.962 74 T CA -0.408 61.627 62.100 -0.107 0.000 0.972 74 T CB 0.468 69.291 68.868 -0.075 0.000 0.928 74 T HN 0.379 nan 8.240 nan 0.000 0.474 75 L N 3.842 124.985 121.223 -0.132 0.000 2.307 75 L HA 0.632 4.972 4.340 -0.000 0.000 0.282 75 L C 0.705 177.540 176.870 -0.058 0.000 1.051 75 L CA -0.859 53.916 54.840 -0.108 0.000 0.804 75 L CB 1.289 43.250 42.059 -0.163 0.000 1.197 75 L HN 0.570 nan 8.230 nan 0.000 0.431 76 R N 2.164 122.645 120.500 -0.031 0.000 2.725 76 R HA 0.407 4.747 4.340 -0.000 0.000 0.277 76 R C -0.887 175.416 176.300 0.005 0.000 0.987 76 R CA -0.801 55.293 56.100 -0.010 0.000 0.901 76 R CB 2.065 32.360 30.300 -0.009 0.000 1.207 76 R HN 0.721 nan 8.270 nan 0.000 0.463 77 D N 0.930 121.341 120.400 0.017 0.000 3.497 77 D HA -0.257 4.383 4.640 -0.000 0.000 0.178 77 D C 0.859 177.178 176.300 0.031 0.000 1.185 77 D CA 1.567 55.581 54.000 0.024 0.000 1.091 77 D CB -0.192 40.619 40.800 0.017 0.000 0.574 77 D HN 0.725 nan 8.370 nan 0.000 0.650 78 E N 0.063 120.279 120.200 0.026 0.000 2.070 78 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 78 E C 2.174 178.798 176.600 0.041 0.000 1.004 78 E CA 1.572 57.990 56.400 0.030 0.000 0.805 78 E CB -0.179 29.535 29.700 0.022 0.000 0.744 78 E HN 0.352 nan 8.360 nan 0.000 0.451 79 M N 0.182 119.802 119.600 0.033 0.000 2.195 79 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 79 M C 2.304 178.643 176.300 0.065 0.000 1.066 79 M CA 1.331 56.653 55.300 0.037 0.000 1.089 79 M CB -0.937 31.665 32.600 0.004 0.000 1.377 79 M HN 0.152 nan 8.290 nan 0.000 0.411 80 A N 0.005 122.860 122.820 0.058 0.000 1.861 80 A HA -0.086 4.234 4.320 -0.000 0.000 0.212 80 A C 2.080 179.758 177.584 0.155 0.000 1.199 80 A CA 1.064 53.155 52.037 0.091 0.000 0.613 80 A CB -0.489 18.542 19.000 0.051 0.000 0.846 80 A HN 0.498 nan 8.150 nan 0.000 0.446 81 E N 0.060 120.319 120.200 0.099 0.000 2.051 81 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 81 E C 1.917 178.551 176.600 0.058 0.000 0.991 81 E CA 1.380 57.822 56.400 0.070 0.000 0.799 81 E CB -0.232 29.487 29.700 0.032 0.000 0.748 81 E HN 0.691 nan 8.360 nan 0.000 0.449 82 E N -0.086 120.154 120.200 0.066 0.000 2.209 82 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 82 E C 1.707 178.359 176.600 0.086 0.000 0.993 82 E CA 0.792 57.224 56.400 0.054 0.000 0.819 82 E CB -0.100 29.634 29.700 0.057 0.000 0.745 82 E HN 0.224 nan 8.360 nan 0.000 0.477 83 F N 0.612 120.563 119.950 0.002 0.000 2.219 83 F HA 0.020 4.547 4.527 -0.000 0.000 0.294 83 F C 1.777 177.595 175.800 0.029 0.000 1.086 83 F CA 0.702 58.710 58.000 0.013 0.000 1.330 83 F CB 0.032 39.037 39.000 0.008 0.000 1.047 83 F HN -0.120 nan 8.300 nan 0.000 0.495 84 L N 0.223 121.494 121.223 0.080 0.000 2.131 84 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 84 L C 2.386 179.207 176.870 -0.081 0.000 1.092 84 L CA 1.238 56.088 54.840 0.016 0.000 0.759 84 L CB -0.742 41.403 42.059 0.143 0.000 0.903 84 L HN 0.266 nan 8.230 nan 0.000 0.435 85 Q N -0.623 119.120 119.800 -0.095 0.000 2.170 85 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 85 Q C 1.849 177.780 176.000 -0.115 0.000 0.976 85 Q CA 2.016 57.748 55.803 -0.118 0.000 0.858 85 Q CB -0.071 28.596 28.738 -0.119 0.000 0.907 85 Q HN 0.619 nan 8.270 nan 0.000 0.433 86 T N -4.059 110.391 114.554 -0.173 0.000 3.054 86 T HA 0.448 4.798 4.350 -0.000 0.000 0.255 86 T C 1.423 175.969 174.700 -0.256 0.000 1.035 86 T CA 0.265 62.257 62.100 -0.180 0.000 0.941 86 T CB 0.631 69.402 68.868 -0.161 0.000 1.026 86 T HN 0.173 nan 8.240 nan 0.000 0.533 87 A N 1.501 124.109 122.820 -0.353 0.000 1.942 87 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 87 A C 2.105 179.658 177.584 -0.052 0.000 1.214 87 A CA 0.158 52.012 52.037 -0.305 0.000 0.686 87 A CB -0.597 18.049 19.000 -0.590 0.000 0.871 87 A HN 0.405 nan 8.150 nan 0.000 0.460 88 L N -0.120 121.082 121.223 -0.035 0.000 2.042 88 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 88 L C -0.546 176.247 176.870 -0.128 0.000 1.076 88 L CA 1.558 56.356 54.840 -0.070 0.000 0.749 88 L CB -1.466 40.595 42.059 0.003 0.000 0.893 88 L HN 0.231 nan 8.230 nan 0.000 0.432 89 P HA -0.169 nan 4.420 nan 0.000 0.218 89 P C 1.760 179.014 177.300 -0.077 0.000 1.148 89 P CA 1.261 64.321 63.100 -0.066 0.000 0.822 89 P CB 0.046 31.721 31.700 -0.043 0.000 0.784 90 L N -2.376 118.800 121.223 -0.078 0.000 2.376 90 L HA 0.021 4.360 4.340 -0.000 0.000 0.219 90 L C 1.239 178.062 176.870 -0.077 0.000 1.133 90 L CA -0.021 54.790 54.840 -0.049 0.000 0.816 90 L CB -0.672 41.385 42.059 -0.003 0.000 0.933 90 L HN -0.064 nan 8.230 nan 0.000 0.449 91 A N 0.101 122.797 122.820 -0.208 0.000 2.294 91 A HA 0.472 4.792 4.320 -0.000 0.000 0.330 91 A C -0.189 177.264 177.584 -0.218 0.000 1.133 91 A CA -0.446 51.402 52.037 -0.315 0.000 0.836 91 A CB 0.609 19.030 19.000 -0.965 0.000 1.190 91 A HN 0.210 nan 8.150 nan 0.000 0.492 92 E N 1.691 121.803 120.200 -0.147 0.000 2.751 92 E HA 0.298 4.648 4.350 -0.000 0.000 0.219 92 E C -0.971 175.593 176.600 -0.061 0.000 1.060 92 E CA -0.211 56.140 56.400 -0.081 0.000 0.893 92 E CB 0.616 30.296 29.700 -0.034 0.000 1.300 92 E HN 0.560 nan 8.360 nan 0.000 0.433 93 L N 1.744 122.914 121.223 -0.090 0.000 2.543 93 L HA 0.109 4.449 4.340 -0.000 0.000 0.285 93 L C 0.514 177.412 176.870 0.047 0.000 1.236 93 L CA 0.322 55.149 54.840 -0.022 0.000 0.871 93 L CB 0.149 42.182 42.059 -0.044 0.000 1.121 93 L HN 0.432 nan 8.230 nan 0.000 0.501 94 A N 2.110 125.006 122.820 0.126 0.000 2.483 94 A HA 0.618 4.938 4.320 -0.000 0.000 0.286 94 A C 0.612 178.320 177.584 0.205 0.000 1.207 94 A CA -0.366 51.746 52.037 0.125 0.000 0.764 94 A CB 1.273 20.337 19.000 0.106 0.000 1.341 94 A HN 0.702 nan 8.150 nan 0.000 0.428 95 T N 0.538 115.159 114.554 0.112 0.000 2.809 95 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 95 T C 2.215 177.022 174.700 0.178 0.000 1.039 95 T CA 2.038 64.179 62.100 0.068 0.000 1.141 95 T CB -0.417 68.448 68.868 -0.005 0.000 0.869 95 T HN 0.986 nan 8.240 nan 0.000 0.437 96 S N 2.174 117.962 115.700 0.148 0.000 2.399 96 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 96 S C 1.821 176.541 174.600 0.201 0.000 1.022 96 S CA 0.803 59.090 58.200 0.146 0.000 0.983 96 S CB -0.668 62.591 63.200 0.099 0.000 0.803 96 S HN 0.497 nan 8.310 nan 0.000 0.480 97 Q N 0.236 120.182 119.800 0.242 0.000 2.594 97 Q HA 0.162 4.502 4.340 -0.000 0.000 0.219 97 Q C -0.941 175.149 176.000 0.151 0.000 0.980 97 Q CA 0.294 56.216 55.803 0.199 0.000 0.962 97 Q CB -0.269 28.578 28.738 0.182 0.000 0.987 97 Q HN 0.570 nan 8.270 nan 0.000 0.553 98 F N 0.242 120.263 119.950 0.117 0.000 2.443 98 F HA 0.201 4.728 4.527 -0.000 0.000 0.335 98 F C 0.546 176.408 175.800 0.104 0.000 1.104 98 F CA -1.447 56.632 58.000 0.131 0.000 1.013 98 F CB 1.145 40.187 39.000 0.069 0.000 1.136 98 F HN -0.160 nan 8.300 nan 0.000 0.470 99 D N 1.555 122.091 120.400 0.226 0.000 2.344 99 D HA 0.038 4.678 4.640 -0.000 0.000 0.244 99 D C 0.420 176.815 176.300 0.159 0.000 1.134 99 D CA 0.060 54.148 54.000 0.146 0.000 0.930 99 D CB 1.250 42.104 40.800 0.090 0.000 1.175 99 D HN 0.581 nan 8.370 nan 0.000 0.437 100 D N 0.205 120.669 120.400 0.106 0.000 2.310 100 D HA -0.072 4.568 4.640 -0.000 0.000 0.212 100 D C 1.161 177.508 176.300 0.078 0.000 0.965 100 D CA 1.001 55.053 54.000 0.087 0.000 0.879 100 D CB 0.201 41.038 40.800 0.062 0.000 0.921 100 D HN 0.301 nan 8.370 nan 0.000 0.510 101 T N -1.024 113.577 114.554 0.078 0.000 3.107 101 T HA 0.302 4.652 4.350 -0.000 0.000 0.249 101 T C 1.484 176.225 174.700 0.068 0.000 1.096 101 T CA 0.445 62.580 62.100 0.057 0.000 1.012 101 T CB 0.510 69.401 68.868 0.039 0.000 0.977 101 T HN 0.285 nan 8.240 nan 0.000 0.527 102 G N 1.929 110.810 108.800 0.135 0.000 2.142 102 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 102 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 102 G C -0.287 174.766 174.900 0.255 0.000 1.015 102 G CA -0.471 44.753 45.100 0.206 0.000 0.716 102 G HN 0.554 nan 8.290 nan 0.000 0.508 103 N N -0.717 118.104 118.700 0.201 0.000 2.471 103 N HA 0.891 5.631 4.740 -0.000 0.000 0.288 103 N C -0.447 175.139 175.510 0.126 0.000 1.220 103 N CA -0.493 52.640 53.050 0.138 0.000 0.893 103 N CB 1.352 39.844 38.487 0.008 0.000 1.256 103 N HN 0.580 nan 8.380 nan 0.000 0.534 104 F N -2.480 117.326 119.950 -0.239 0.000 2.665 104 F HA 0.699 5.226 4.527 -0.000 0.000 0.308 104 F C -1.011 174.683 175.800 -0.176 0.000 1.112 104 F CA -0.927 56.858 58.000 -0.359 0.000 0.972 104 F CB 1.476 39.924 39.000 -0.920 0.000 1.295 104 F HN 0.346 nan 8.300 nan 0.000 0.440 105 S N 2.454 118.098 115.700 -0.092 0.000 2.548 105 S HA 0.907 5.377 4.470 -0.000 0.000 0.286 105 S C -1.405 173.235 174.600 0.067 0.000 1.098 105 S CA -0.603 57.487 58.200 -0.182 0.000 0.930 105 S CB 1.334 64.441 63.200 -0.155 0.000 1.070 105 S HN 1.024 nan 8.310 nan 0.000 0.480 106 F N 0.650 120.595 119.950 -0.008 0.000 2.654 106 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 106 F C 0.096 175.918 175.800 0.036 0.000 1.108 106 F CA -0.103 57.922 58.000 0.042 0.000 0.957 106 F CB 0.847 39.903 39.000 0.092 0.000 1.309 106 F HN 1.100 nan 8.300 nan 0.000 0.446 129 D N 3.554 123.912 120.400 -0.069 0.000 2.229 129 D HA 0.602 5.242 4.640 -0.000 0.000 0.249 129 D C -0.664 175.530 176.300 -0.176 0.000 1.027 129 D CA -0.275 53.672 54.000 -0.087 0.000 0.923 129 D CB 3.010 43.811 40.800 0.002 0.000 1.174 129 D HN 0.179 nan 8.370 nan 0.000 0.443 130 V N 1.440 121.101 119.914 -0.422 0.000 2.525 130 V HA 0.303 4.423 4.120 -0.000 0.000 0.299 130 V C -0.176 175.492 176.094 -0.710 0.000 1.034 130 V CA -0.542 61.438 62.300 -0.533 0.000 0.863 130 V CB 1.992 33.448 31.823 -0.612 0.000 0.999 130 V HN 0.534 nan 8.190 nan 0.000 0.423 131 T N 4.060 118.339 114.554 -0.459 0.000 2.841 131 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 131 T C -0.495 173.949 174.700 -0.427 0.000 1.000 131 T CA -0.502 61.318 62.100 -0.467 0.000 0.977 131 T CB 1.931 70.613 68.868 -0.309 0.000 0.979 131 T HN 0.337 nan 8.240 nan 0.000 0.446 132 V N 3.800 123.357 119.914 -0.596 0.000 2.384 132 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 132 V C 0.191 176.127 176.094 -0.263 0.000 1.020 132 V CA -1.000 61.050 62.300 -0.416 0.000 0.850 132 V CB 1.439 32.958 31.823 -0.506 0.000 0.987 132 V HN 0.855 nan 8.190 nan 0.000 0.436 133 N N 5.343 123.955 118.700 -0.147 0.000 2.439 133 N HA 0.497 5.237 4.740 -0.000 0.000 0.249 133 N C -1.192 174.261 175.510 -0.095 0.000 1.003 133 N CA -0.439 52.542 53.050 -0.114 0.000 0.942 133 N CB 0.918 39.337 38.487 -0.113 0.000 1.115 133 N HN 0.580 nan 8.380 nan 0.000 0.505 134 L N 3.106 124.285 121.223 -0.073 0.000 2.331 134 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 134 L C -0.239 176.501 176.870 -0.217 0.000 1.022 134 L CA -0.765 54.014 54.840 -0.101 0.000 0.812 134 L CB 1.901 43.966 42.059 0.009 0.000 1.257 134 L HN 0.237 nan 8.230 nan 0.000 0.435 135 V N 2.364 122.108 119.914 -0.283 0.000 3.236 135 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 135 V C -1.147 174.789 176.094 -0.262 0.000 1.491 135 V CA -0.710 61.392 62.300 -0.331 0.000 1.037 135 V CB 2.917 34.358 31.823 -0.636 0.000 1.160 135 V HN 0.738 nan 8.190 nan 0.000 0.453 136 R N 4.060 124.437 120.500 -0.205 0.000 2.390 136 R HA 0.353 4.693 4.340 -0.000 0.000 0.291 136 R C -1.724 174.587 176.300 0.018 0.000 1.070 136 R CA -1.131 54.873 56.100 -0.159 0.000 1.014 136 R CB 0.839 30.926 30.300 -0.355 0.000 1.007 136 R HN 0.548 nan 8.270 nan 0.000 0.466 137 P HA -0.299 nan 4.420 nan 0.000 0.223 137 P C 0.639 178.015 177.300 0.128 0.000 0.913 137 P CA 1.864 65.005 63.100 0.068 0.000 1.058 137 P CB -0.080 31.653 31.700 0.055 0.000 0.714 138 G N -2.405 106.499 108.800 0.174 0.000 3.284 138 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.251 138 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.251 138 G C 0.488 175.490 174.900 0.171 0.000 0.913 138 G CA -0.197 44.977 45.100 0.122 0.000 1.947 138 G HN 0.241 nan 8.290 nan 0.000 0.635 139 Y N 0.892 121.218 120.300 0.043 0.000 2.420 139 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 139 Y C 2.571 178.478 175.900 0.011 0.000 1.119 139 Y CA 0.541 58.661 58.100 0.033 0.000 1.229 139 Y CB 0.028 38.500 38.460 0.019 0.000 1.026 139 Y HN 0.398 nan 8.280 nan 0.000 0.554 140 R N -0.201 120.305 120.500 0.011 0.000 2.185 140 R HA -0.164 4.176 4.340 -0.000 0.000 0.247 140 R C 1.666 177.890 176.300 -0.126 0.000 1.159 140 R CA 1.747 57.804 56.100 -0.071 0.000 0.988 140 R CB -0.492 29.801 30.300 -0.013 0.000 0.871 140 R HN 0.297 nan 8.270 nan 0.000 0.458 141 V N 0.663 120.515 119.914 -0.104 0.000 2.380 141 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 141 V C 2.256 178.264 176.094 -0.143 0.000 1.063 141 V CA 2.033 64.273 62.300 -0.100 0.000 1.055 141 V CB -0.663 31.115 31.823 -0.074 0.000 0.657 141 V HN 0.568 nan 8.190 nan 0.000 0.455 142 A N -1.706 120.967 122.820 -0.245 0.000 2.308 142 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 142 A C 1.968 179.377 177.584 -0.293 0.000 1.216 142 A CA 0.215 52.092 52.037 -0.266 0.000 0.864 142 A CB 0.019 18.833 19.000 -0.311 0.000 0.902 142 A HN 0.330 nan 8.150 nan 0.000 0.499 143 K N 0.314 120.532 120.400 -0.303 0.000 2.360 143 K HA 0.094 4.414 4.320 -0.000 0.000 0.196 143 K C 0.901 177.430 176.600 -0.119 0.000 1.049 143 K CA 0.102 56.260 56.287 -0.215 0.000 1.049 143 K CB 0.282 32.648 32.500 -0.223 0.000 0.881 143 K HN 0.776 nan 8.250 nan 0.000 0.542 144 R N 0.626 121.063 120.500 -0.105 0.000 2.652 144 R HA 0.176 4.516 4.340 -0.000 0.000 0.272 144 R C -0.006 176.259 176.300 -0.058 0.000 1.162 144 R CA -0.173 55.887 56.100 -0.068 0.000 1.199 144 R CB 0.349 30.614 30.300 -0.057 0.000 1.166 144 R HN -0.293 nan 8.270 nan 0.000 0.597 145 D N -0.135 120.239 120.400 -0.043 0.000 2.290 145 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 145 D C -0.219 176.060 176.300 -0.034 0.000 0.967 145 D CA 1.048 55.025 54.000 -0.037 0.000 0.893 145 D CB 0.075 40.857 40.800 -0.029 0.000 1.037 145 D HN 0.395 nan 8.370 nan 0.000 0.477 146 K N 1.065 121.447 120.400 -0.031 0.000 2.339 146 K HA 0.489 4.809 4.320 -0.000 0.000 0.286 146 K C 0.401 176.982 176.600 -0.031 0.000 1.050 146 K CA 0.168 56.439 56.287 -0.027 0.000 0.956 146 K CB 1.115 33.602 32.500 -0.023 0.000 0.990 146 K HN 0.064 nan 8.250 nan 0.000 0.475 147 A N 1.807 124.610 122.820 -0.028 0.000 2.748 147 A HA -0.211 4.109 4.320 -0.000 0.000 0.297 147 A C 0.531 178.093 177.584 -0.037 0.000 1.508 147 A CA 0.894 52.913 52.037 -0.029 0.000 0.799 147 A CB -2.501 16.483 19.000 -0.026 0.000 1.011 147 A HN 0.850 nan 8.150 nan 0.000 0.500 148 S N -1.364 114.311 115.700 -0.043 0.000 2.573 148 S HA 0.638 5.108 4.470 -0.000 0.000 0.277 148 S C 0.071 174.640 174.600 -0.051 0.000 1.346 148 S CA 0.239 58.405 58.200 -0.056 0.000 1.034 148 S CB 1.339 64.501 63.200 -0.064 0.000 0.879 148 S HN 0.926 nan 8.310 nan 0.000 0.528 149 R N 0.292 120.756 120.500 -0.060 0.000 2.668 149 R HA 0.546 4.886 4.340 -0.000 0.000 0.272 149 R C -0.796 175.474 176.300 -0.051 0.000 1.019 149 R CA -0.314 55.758 56.100 -0.047 0.000 0.894 149 R CB 2.151 32.426 30.300 -0.040 0.000 1.228 149 R HN 0.794 nan 8.270 nan 0.000 0.460 150 S N 2.893 118.574 115.700 -0.032 0.000 2.565 150 S HA 0.363 4.833 4.470 -0.000 0.000 0.276 150 S C 0.184 174.786 174.600 0.004 0.000 1.326 150 S CA -0.577 57.612 58.200 -0.018 0.000 1.045 150 S CB 0.259 63.458 63.200 -0.002 0.000 0.918 150 S HN 0.378 nan 8.310 nan 0.000 0.505 151 I N 6.079 126.670 120.570 0.035 0.000 2.598 151 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 151 I C -1.839 174.330 176.117 0.087 0.000 1.140 151 I CA -2.167 59.183 61.300 0.084 0.000 1.420 151 I CB -0.332 37.781 38.000 0.187 0.000 1.387 151 I HN 0.458 nan 8.210 nan 0.000 0.553 152 P HA 0.051 nan 4.420 nan 0.000 0.267 152 P C 1.039 178.399 177.300 0.099 0.000 1.200 152 P CA 0.030 63.174 63.100 0.074 0.000 0.772 152 P CB 0.378 32.115 31.700 0.062 0.000 0.855 153 T N -0.445 114.152 114.554 0.072 0.000 2.929 153 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 153 T C 1.077 175.819 174.700 0.070 0.000 1.085 153 T CA 1.156 63.295 62.100 0.065 0.000 1.125 153 T CB -0.445 68.451 68.868 0.047 0.000 0.874 153 T HN 0.268 nan 8.240 nan 0.000 0.494 154 K N 0.249 120.699 120.400 0.083 0.000 2.366 154 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 154 K C 1.807 178.478 176.600 0.119 0.000 1.044 154 K CA 0.726 57.064 56.287 0.086 0.000 0.973 154 K CB -0.265 32.285 32.500 0.083 0.000 0.767 154 K HN 0.541 nan 8.250 nan 0.000 0.475 155 H N -0.090 119.001 119.070 0.034 0.000 2.705 155 H HA 0.285 4.841 4.556 -0.000 0.000 0.269 155 H C -0.292 175.056 175.328 0.033 0.000 0.998 155 H CA -0.196 55.873 56.048 0.035 0.000 1.193 155 H CB 0.533 30.319 29.762 0.040 0.000 1.485 155 H HN -0.134 nan 8.280 nan 0.000 0.521 156 R N 0.956 121.494 120.500 0.062 0.000 2.490 156 R HA 0.117 4.457 4.340 -0.000 0.000 0.280 156 R C -0.518 175.761 176.300 -0.035 0.000 1.077 156 R CA -0.750 55.365 56.100 0.025 0.000 1.065 156 R CB 1.024 31.359 30.300 0.058 0.000 1.003 156 R HN 0.133 nan 8.270 nan 0.000 0.470 157 L N 2.764 123.950 121.223 -0.062 0.000 2.483 157 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 157 L C -0.409 176.456 176.870 -0.009 0.000 1.220 157 L CA 0.648 55.450 54.840 -0.062 0.000 0.833 157 L CB 0.429 42.438 42.059 -0.082 0.000 1.102 157 L HN 0.564 nan 8.230 nan 0.000 0.490 158 N N 3.564 122.263 118.700 -0.001 0.000 2.404 158 N HA 0.503 5.243 4.740 -0.000 0.000 0.297 158 N C -2.203 173.329 175.510 0.037 0.000 1.163 158 N CA -1.263 51.798 53.050 0.019 0.000 0.864 158 N CB 0.826 39.316 38.487 0.005 0.000 1.247 158 N HN 0.323 nan 8.380 nan 0.000 0.510 159 P HA -0.189 nan 4.420 nan 0.000 0.215 159 P C 0.745 177.988 177.300 -0.096 0.000 1.157 159 P CA 1.584 64.707 63.100 0.038 0.000 0.868 159 P CB 0.135 31.854 31.700 0.031 0.000 0.788 160 A N -0.073 122.698 122.820 -0.080 0.000 1.858 160 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 160 A C 1.951 179.495 177.584 -0.067 0.000 1.190 160 A CA 2.415 54.392 52.037 -0.100 0.000 0.617 160 A CB -1.724 17.241 19.000 -0.059 0.000 0.827 160 A HN 0.114 nan 8.150 nan 0.000 0.443 161 D N -0.370 120.016 120.400 -0.022 0.000 2.263 161 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 161 D C 2.035 178.364 176.300 0.048 0.000 0.971 161 D CA 1.236 55.240 54.000 0.007 0.000 0.867 161 D CB -0.068 40.729 40.800 -0.006 0.000 0.929 161 D HN 0.479 nan 8.370 nan 0.000 0.492 162 A N -0.088 122.762 122.820 0.051 0.000 1.855 162 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 162 A C 2.359 180.023 177.584 0.133 0.000 1.195 162 A CA 0.723 52.855 52.037 0.158 0.000 0.610 162 A CB -0.750 18.410 19.000 0.267 0.000 0.837 162 A HN 0.097 nan 8.150 nan 0.000 0.444 163 V N 0.430 120.261 119.914 -0.139 0.000 2.250 163 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 163 V C 3.068 179.108 176.094 -0.091 0.000 1.060 163 V CA 2.298 64.416 62.300 -0.303 0.000 1.030 163 V CB -1.504 30.025 31.823 -0.490 0.000 0.643 163 V HN 0.630 nan 8.190 nan 0.000 0.445 164 A N -0.226 122.569 122.820 -0.042 0.000 1.859 164 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 164 A C 2.133 179.753 177.584 0.060 0.000 1.198 164 A CA 2.388 54.428 52.037 0.005 0.000 0.629 164 A CB -0.920 18.094 19.000 0.022 0.000 0.830 164 A HN 0.556 nan 8.150 nan 0.000 0.446 165 F N 0.734 120.678 119.950 -0.010 0.000 2.091 165 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 165 F C 1.979 177.800 175.800 0.034 0.000 1.103 165 F CA 2.070 60.079 58.000 0.016 0.000 1.228 165 F CB -0.298 38.718 39.000 0.027 0.000 0.984 165 F HN 0.222 nan 8.300 nan 0.000 0.477 166 I N 0.207 120.812 120.570 0.059 0.000 2.163 166 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 166 I C 2.493 178.556 176.117 -0.090 0.000 1.081 166 I CA 1.874 63.157 61.300 -0.028 0.000 1.353 166 I CB -0.802 37.259 38.000 0.101 0.000 1.054 166 I HN 0.209 nan 8.210 nan 0.000 0.407 167 E N 0.554 120.719 120.200 -0.059 0.000 2.160 167 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 167 E C 1.865 178.428 176.600 -0.061 0.000 0.991 167 E CA 1.205 57.570 56.400 -0.059 0.000 0.810 167 E CB 0.000 29.661 29.700 -0.066 0.000 0.742 167 E HN 0.260 nan 8.360 nan 0.000 0.466 168 S N -0.273 115.372 115.700 -0.091 0.000 2.851 168 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 168 S C -0.470 174.079 174.600 -0.085 0.000 0.958 168 S CA 0.390 58.538 58.200 -0.087 0.000 0.990 168 S CB -0.116 63.029 63.200 -0.091 0.000 0.790 168 S HN 0.136 nan 8.310 nan 0.000 0.509 169 T N 1.982 116.508 114.554 -0.046 0.000 3.298 169 T HA 0.267 4.617 4.350 -0.000 0.000 0.318 169 T C -1.454 173.406 174.700 0.267 0.000 1.165 169 T CA -0.481 61.667 62.100 0.080 0.000 1.557 169 T CB -0.038 68.731 68.868 -0.164 0.000 0.898 169 T HN 0.239 nan 8.240 nan 0.000 0.585 170 Y N 0.874 121.125 120.300 -0.082 0.000 3.380 170 Y HA -0.177 4.373 4.550 -0.000 0.000 0.211 170 Y C 0.376 176.240 175.900 -0.061 0.000 1.394 170 Y CA 0.517 58.580 58.100 -0.063 0.000 1.479 170 Y CB -2.468 35.960 38.460 -0.053 0.000 1.483 170 Y HN 0.929 nan 8.280 nan 0.000 0.566 171 D N -3.569 116.858 120.400 0.046 0.000 2.893 171 D HA 0.690 5.330 4.640 -0.000 0.000 0.346 171 D C -1.248 175.036 176.300 -0.027 0.000 1.402 171 D CA -0.756 53.245 54.000 0.001 0.000 0.815 171 D CB 1.014 41.812 40.800 -0.003 0.000 1.403 171 D HN -0.016 nan 8.370 nan 0.000 0.484 172 V N -0.473 119.419 119.914 -0.037 0.000 3.001 172 V HA 0.624 4.744 4.120 -0.000 0.000 0.314 172 V C 0.236 176.301 176.094 -0.049 0.000 1.099 172 V CA -0.841 61.432 62.300 -0.044 0.000 0.989 172 V CB 1.389 33.188 31.823 -0.041 0.000 1.040 172 V HN 0.855 nan 8.190 nan 0.000 0.434 173 E N 1.205 121.370 120.200 -0.058 0.000 3.837 173 E HA 0.669 5.019 4.350 -0.000 0.000 0.280 173 E C -0.308 176.264 176.600 -0.047 0.000 1.282 173 E CA -0.656 55.703 56.400 -0.068 0.000 1.431 173 E CB 0.697 30.331 29.700 -0.110 0.000 1.509 173 E HN 0.393 nan 8.360 nan 0.000 0.728 174 V N 0.000 119.882 119.914 -0.053 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.283 62.300 -0.027 0.000 1.235 174 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556