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 3g4s_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 0.000 175.848 175.800 0.080 0.000 0.967 10 F CA 0.000 58.058 58.000 0.096 0.000 1.383 10 F CB 0.000 39.061 39.000 0.101 0.000 1.145 11 H N 1.825 120.393 119.070 -0.838 0.000 2.421 11 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 11 H C 1.591 176.755 175.328 -0.273 0.000 1.087 11 H CA 1.923 57.566 56.048 -0.675 0.000 1.330 11 H CB -0.677 28.644 29.762 -0.736 0.000 1.388 11 H HN 0.714 nan 8.280 nan 0.000 0.526 12 E N 0.295 120.067 120.200 -0.714 0.000 2.072 12 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 12 E C 1.079 177.565 176.600 -0.192 0.000 0.985 12 E CA 0.612 56.760 56.400 -0.420 0.000 0.801 12 E CB 0.187 29.640 29.700 -0.412 0.000 0.750 12 E HN 0.243 nan 8.360 nan 0.000 0.452 13 M N 0.404 119.925 119.600 -0.131 0.000 2.631 13 M HA 0.134 4.614 4.480 -0.000 0.000 0.241 13 M C 0.841 177.149 176.300 0.015 0.000 1.255 13 M CA 0.490 55.773 55.300 -0.028 0.000 0.983 13 M CB 0.262 32.872 32.600 0.017 0.000 1.580 13 M HN 0.044 nan 8.290 nan 0.000 0.464 14 R N 0.143 120.607 120.500 -0.060 0.000 2.635 14 R HA 0.125 4.465 4.340 -0.000 0.000 0.241 14 R C 0.058 176.272 176.300 -0.144 0.000 0.941 14 R CA 0.151 56.202 56.100 -0.081 0.000 1.014 14 R CB 0.813 31.080 30.300 -0.055 0.000 1.517 14 R HN 0.541 nan 8.270 nan 0.000 0.594 15 E N 3.399 123.515 120.200 -0.141 0.000 2.299 15 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 15 E C -2.395 174.052 176.600 -0.254 0.000 1.043 15 E CA -1.889 54.416 56.400 -0.158 0.000 0.895 15 E CB 0.519 30.176 29.700 -0.073 0.000 1.011 15 E HN -0.135 nan 8.360 nan 0.000 0.432 16 P HA -0.004 nan 4.420 nan 0.000 0.271 16 P C -0.823 176.042 177.300 -0.726 0.000 1.238 16 P CA -0.061 62.628 63.100 -0.684 0.000 0.794 16 P CB 0.430 31.537 31.700 -0.989 0.000 0.959 17 R N -0.775 119.450 120.500 -0.459 0.000 2.712 17 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 17 R C -1.290 175.015 176.300 0.008 0.000 1.032 17 R CA -0.968 55.072 56.100 -0.100 0.000 0.874 17 R CB 0.425 30.724 30.300 -0.002 0.000 1.256 17 R HN 0.141 nan 8.270 nan 0.000 0.468 18 I N 1.637 122.295 120.570 0.147 0.000 2.416 18 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 18 I C 1.148 177.310 176.117 0.075 0.000 1.051 18 I CA 0.083 61.468 61.300 0.142 0.000 1.375 18 I CB 1.306 39.420 38.000 0.191 0.000 1.407 18 I HN 0.786 nan 8.210 nan 0.000 0.516 19 E N 5.972 126.198 120.200 0.044 0.000 2.121 19 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 19 E C -0.106 176.518 176.600 0.039 0.000 0.940 19 E CA 0.442 56.861 56.400 0.033 0.000 0.884 19 E CB 0.623 30.325 29.700 0.003 0.000 0.874 19 E HN 0.633 nan 8.360 nan 0.000 0.471 20 K N 0.350 120.766 120.400 0.027 0.000 2.581 20 K HA 0.414 4.734 4.320 -0.000 0.000 0.249 20 K C -1.221 175.375 176.600 -0.007 0.000 0.966 20 K CA -0.603 55.691 56.287 0.011 0.000 0.811 20 K CB 2.268 34.773 32.500 0.008 0.000 1.223 20 K HN -0.179 nan 8.250 nan 0.000 0.438 21 V N 3.184 123.090 119.914 -0.013 0.000 2.333 21 V HA 0.213 4.333 4.120 -0.000 0.000 0.274 21 V C -0.276 175.759 176.094 -0.098 0.000 1.028 21 V CA -0.785 61.495 62.300 -0.033 0.000 0.851 21 V CB 1.273 33.122 31.823 0.042 0.000 1.000 21 V HN 0.587 nan 8.190 nan 0.000 0.456 22 V N 6.311 126.159 119.914 -0.110 0.000 2.350 22 V HA 0.406 4.526 4.120 -0.000 0.000 0.276 22 V C 0.031 176.043 176.094 -0.136 0.000 1.028 22 V CA -0.614 61.616 62.300 -0.117 0.000 0.860 22 V CB 1.582 33.349 31.823 -0.093 0.000 0.990 22 V HN 0.704 nan 8.190 nan 0.000 0.453 23 V N 2.207 122.031 119.914 -0.149 0.000 2.398 23 V HA 0.611 4.731 4.120 -0.000 0.000 0.286 23 V C -0.285 175.782 176.094 -0.045 0.000 1.026 23 V CA -0.414 61.803 62.300 -0.137 0.000 0.868 23 V CB 1.316 33.005 31.823 -0.223 0.000 0.982 23 V HN 0.969 nan 8.190 nan 0.000 0.443 24 H N 5.855 124.846 119.070 -0.131 0.000 2.600 24 H HA 0.627 5.183 4.556 -0.000 0.000 0.357 24 H C -1.671 173.604 175.328 -0.087 0.000 1.106 24 H CA -1.185 54.801 56.048 -0.103 0.000 1.193 24 H CB 2.252 31.958 29.762 -0.095 0.000 1.594 24 H HN 0.722 nan 8.280 nan 0.000 0.526 25 M N 4.182 123.339 119.600 -0.739 0.000 2.007 25 M HA 0.244 4.724 4.480 -0.000 0.000 0.285 25 M C -0.282 175.625 176.300 -0.655 0.000 0.893 25 M CA -0.588 54.375 55.300 -0.563 0.000 0.925 25 M CB 1.720 34.153 32.600 -0.278 0.000 1.568 25 M HN 0.741 nan 8.290 nan 0.000 0.414 26 G N 3.368 111.789 108.800 -0.633 0.000 2.428 26 G HA2 0.558 4.518 3.960 -0.000 0.000 0.320 26 G HA3 0.558 4.518 3.960 -0.000 0.000 0.320 26 G C 0.304 175.118 174.900 -0.143 0.000 1.098 26 G CA -0.367 44.572 45.100 -0.268 0.000 0.984 26 G HN 0.762 nan 8.290 nan 0.000 0.444 27 I N 1.805 122.276 120.570 -0.165 0.000 2.834 27 I HA 0.327 4.497 4.170 -0.000 0.000 0.239 27 I C 2.146 178.171 176.117 -0.154 0.000 1.073 27 I CA 0.692 61.861 61.300 -0.219 0.000 1.459 27 I CB 0.045 37.816 38.000 -0.382 0.000 1.288 27 I HN 0.608 nan 8.210 nan 0.000 0.455 28 G N 0.206 108.919 108.800 -0.145 0.000 2.255 28 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.196 28 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.196 28 G C 0.179 175.098 174.900 0.032 0.000 0.998 28 G CA 0.145 45.233 45.100 -0.020 0.000 0.656 28 G HN 0.715 nan 8.290 nan 0.000 0.490 36 N N 1.486 120.150 118.700 -0.060 0.000 2.415 36 N HA 0.128 4.868 4.740 -0.000 0.000 0.176 36 N C 1.492 176.971 175.510 -0.053 0.000 1.042 36 N CA 1.134 54.156 53.050 -0.046 0.000 0.902 36 N CB -0.140 38.326 38.487 -0.036 0.000 0.986 36 N HN 0.593 nan 8.380 nan 0.000 0.447 37 A N 1.140 123.916 122.820 -0.073 0.000 2.259 37 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 37 A C 1.954 179.495 177.584 -0.070 0.000 1.178 37 A CA 0.673 52.663 52.037 -0.079 0.000 0.734 37 A CB -0.534 18.399 19.000 -0.112 0.000 0.774 37 A HN 0.366 nan 8.150 nan 0.000 0.481 38 E N -0.096 120.069 120.200 -0.060 0.000 2.152 38 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 38 E C 0.972 177.547 176.600 -0.043 0.000 0.983 38 E CA 0.903 57.272 56.400 -0.052 0.000 0.818 38 E CB -0.037 29.636 29.700 -0.045 0.000 0.758 38 E HN 0.621 nan 8.360 nan 0.000 0.467 39 D N 0.955 121.334 120.400 -0.036 0.000 2.097 39 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 39 D C 2.122 178.408 176.300 -0.023 0.000 0.984 39 D CA 1.145 55.130 54.000 -0.026 0.000 0.826 39 D CB -0.180 40.608 40.800 -0.021 0.000 0.973 39 D HN 0.344 nan 8.370 nan 0.000 0.460 40 I N -1.265 119.291 120.570 -0.024 0.000 2.916 40 I HA -0.082 4.088 4.170 -0.000 0.000 0.267 40 I C 2.084 178.194 176.117 -0.012 0.000 1.263 40 I CA 0.691 61.983 61.300 -0.013 0.000 1.471 40 I CB -0.291 37.702 38.000 -0.011 0.000 1.089 40 I HN -0.093 nan 8.210 nan 0.000 0.468 41 L N 1.152 122.355 121.223 -0.033 0.000 2.354 41 L HA 0.224 4.564 4.340 -0.000 0.000 0.212 41 L C 2.519 179.357 176.870 -0.052 0.000 1.091 41 L CA 0.768 55.576 54.840 -0.052 0.000 0.828 41 L CB -0.300 41.708 42.059 -0.085 0.000 0.973 41 L HN 0.360 nan 8.230 nan 0.000 0.461 42 G N -0.664 108.113 108.800 -0.038 0.000 2.744 42 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.211 42 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.211 42 G C 1.308 176.200 174.900 -0.014 0.000 1.143 42 G CA 0.120 45.202 45.100 -0.032 0.000 0.788 42 G HN 0.348 nan 8.290 nan 0.000 0.534 43 E N -0.512 119.685 120.200 -0.004 0.000 2.099 43 E HA 0.188 4.538 4.350 -0.000 0.000 0.191 43 E C 2.090 178.712 176.600 0.036 0.000 0.962 43 E CA -0.046 56.362 56.400 0.012 0.000 0.826 43 E CB 0.132 29.839 29.700 0.012 0.000 0.788 43 E HN 0.381 nan 8.360 nan 0.000 0.461 44 I N 1.259 121.864 120.570 0.058 0.000 2.584 44 I HA -0.153 4.017 4.170 -0.000 0.000 0.255 44 I C 2.290 178.517 176.117 0.183 0.000 1.145 44 I CA 1.100 62.482 61.300 0.137 0.000 1.462 44 I CB 0.079 38.203 38.000 0.207 0.000 1.102 44 I HN 0.208 nan 8.210 nan 0.000 0.433 45 T N -2.180 112.396 114.554 0.038 0.000 3.266 45 T HA 0.288 4.638 4.350 -0.000 0.000 0.215 45 T C 1.284 175.980 174.700 -0.007 0.000 0.957 45 T CA 0.645 62.709 62.100 -0.059 0.000 1.730 45 T CB -0.218 68.476 68.868 -0.289 0.000 1.427 45 T HN 0.303 nan 8.240 nan 0.000 0.445 46 G N 1.027 109.803 108.800 -0.040 0.000 3.698 46 G HA2 0.254 4.214 3.960 -0.000 0.000 0.222 46 G HA3 0.254 4.214 3.960 -0.000 0.000 0.222 46 G C -0.361 174.522 174.900 -0.029 0.000 0.908 46 G CA 0.059 45.148 45.100 -0.018 0.000 1.077 46 G HN 1.001 nan 8.290 nan 0.000 0.709 47 Q N -0.862 118.910 119.800 -0.047 0.000 2.693 47 Q HA 0.780 5.120 4.340 -0.000 0.000 0.306 47 Q C -0.560 175.413 176.000 -0.046 0.000 0.969 47 Q CA -1.323 54.454 55.803 -0.043 0.000 0.757 47 Q CB 0.962 29.671 28.738 -0.048 0.000 1.494 47 Q HN 0.106 nan 8.270 nan 0.000 0.459 48 M N 2.553 122.130 119.600 -0.039 0.000 2.200 48 M HA 0.364 4.844 4.480 -0.000 0.000 0.355 48 M C -2.075 174.198 176.300 -0.045 0.000 1.283 48 M CA -1.478 53.800 55.300 -0.037 0.000 1.124 48 M CB 0.504 33.087 32.600 -0.028 0.000 1.625 48 M HN 0.462 nan 8.290 nan 0.000 0.463 49 P HA 0.439 nan 4.420 nan 0.000 0.281 49 P C -1.342 175.934 177.300 -0.040 0.000 1.264 49 P CA -0.530 62.540 63.100 -0.051 0.000 0.824 49 P CB 1.104 32.770 31.700 -0.057 0.000 1.092 50 V N -0.968 118.924 119.914 -0.037 0.000 2.735 50 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 50 V C 0.231 176.312 176.094 -0.021 0.000 1.061 50 V CA -1.189 61.095 62.300 -0.027 0.000 0.913 50 V CB 1.966 33.774 31.823 -0.025 0.000 1.005 50 V HN 0.378 nan 8.190 nan 0.000 0.428 51 R N 1.735 122.223 120.500 -0.021 0.000 2.582 51 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 51 R C -0.228 176.068 176.300 -0.005 0.000 1.078 51 R CA -0.145 55.944 56.100 -0.017 0.000 1.127 51 R CB 0.993 31.279 30.300 -0.023 0.000 1.038 51 R HN 0.923 nan 8.270 nan 0.000 0.500 52 T N 2.044 116.602 114.554 0.006 0.000 2.792 52 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 52 T C 0.183 174.885 174.700 0.003 0.000 0.990 52 T CA -0.913 61.196 62.100 0.015 0.000 0.960 52 T CB 2.015 70.921 68.868 0.063 0.000 0.939 52 T HN 0.229 nan 8.240 nan 0.000 0.439 53 K N 1.218 121.612 120.400 -0.008 0.000 2.646 53 K HA 0.898 5.218 4.320 -0.000 0.000 0.270 53 K C -0.024 176.568 176.600 -0.014 0.000 1.026 53 K CA -0.847 55.431 56.287 -0.015 0.000 1.043 53 K CB 0.782 33.271 32.500 -0.019 0.000 1.383 53 K HN 0.741 nan 8.250 nan 0.000 0.513 54 A N 0.099 122.909 122.820 -0.017 0.000 2.588 54 A HA 0.594 4.914 4.320 -0.000 0.000 0.290 54 A C -1.630 175.945 177.584 -0.016 0.000 1.136 54 A CA -0.792 51.236 52.037 -0.015 0.000 0.681 54 A CB 1.305 20.298 19.000 -0.012 0.000 1.282 54 A HN 0.529 nan 8.150 nan 0.000 0.421 55 K N 0.255 120.647 120.400 -0.013 0.000 2.385 55 K HA 0.780 5.100 4.320 -0.000 0.000 0.248 55 K C -1.115 175.481 176.600 -0.007 0.000 0.955 55 K CA -0.784 55.497 56.287 -0.011 0.000 0.816 55 K CB 1.967 34.461 32.500 -0.011 0.000 1.250 55 K HN 0.781 nan 8.250 nan 0.000 0.434 56 R N -0.127 120.369 120.500 -0.006 0.000 1.041 56 R HA -0.117 4.223 4.340 -0.000 0.000 0.426 56 R C -1.059 175.241 176.300 0.000 0.000 1.363 56 R CA 0.317 56.416 56.100 -0.001 0.000 1.277 56 R CB -0.981 29.320 30.300 0.001 0.000 3.597 56 R HN 0.689 nan 8.270 nan 0.000 0.505 57 T N 3.340 117.896 114.554 0.004 0.000 2.752 57 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 57 T C 0.131 174.841 174.700 0.016 0.000 0.923 57 T CA -0.429 61.676 62.100 0.009 0.000 1.112 57 T CB 0.563 69.438 68.868 0.012 0.000 0.884 57 T HN 0.291 nan 8.240 nan 0.000 0.525 58 V N 2.630 122.556 119.914 0.021 0.000 2.555 58 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 58 V C 1.412 177.535 176.094 0.048 0.000 1.038 58 V CA -0.961 61.357 62.300 0.030 0.000 0.887 58 V CB 1.719 33.559 31.823 0.029 0.000 0.991 58 V HN 0.913 nan 8.190 nan 0.000 0.434 59 G N 1.869 110.698 108.800 0.050 0.000 2.625 59 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 59 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 59 G C 0.637 175.589 174.900 0.086 0.000 1.132 59 G CA 0.448 45.586 45.100 0.063 0.000 0.782 59 G HN 0.932 nan 8.290 nan 0.000 0.538 60 E N -0.392 119.860 120.200 0.088 0.000 2.422 60 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 60 E C -0.054 176.661 176.600 0.192 0.000 1.466 60 E CA -1.147 55.317 56.400 0.107 0.000 1.767 60 E CB -0.901 28.845 29.700 0.076 0.000 1.471 60 E HN 0.275 nan 8.360 nan 0.000 0.446 61 F N 1.552 121.503 119.950 0.002 0.000 2.969 61 F HA -0.244 4.283 4.527 -0.000 0.000 0.273 61 F C -0.717 175.093 175.800 0.016 0.000 0.986 61 F CA 0.284 58.286 58.000 0.003 0.000 0.926 61 F CB -0.287 38.707 39.000 -0.010 0.000 0.887 61 F HN 0.309 nan 8.300 nan 0.000 0.816 62 D N 1.791 122.204 120.400 0.022 0.000 3.060 62 D HA 0.221 4.861 4.640 -0.000 0.000 0.326 62 D C 0.806 177.088 176.300 -0.030 0.000 1.253 62 D CA 0.157 54.126 54.000 -0.052 0.000 0.737 62 D CB -0.188 40.612 40.800 0.000 0.000 1.260 62 D HN 0.477 nan 8.370 nan 0.000 0.542 63 I N -2.363 118.183 120.570 -0.041 0.000 2.731 63 I HA 0.309 4.479 4.170 -0.000 0.000 0.260 63 I C 1.223 177.321 176.117 -0.030 0.000 1.138 63 I CA -0.174 61.120 61.300 -0.010 0.000 1.461 63 I CB 0.107 38.124 38.000 0.028 0.000 1.128 63 I HN -0.184 nan 8.210 nan 0.000 0.438 64 R N 2.228 122.688 120.500 -0.065 0.000 2.537 64 R HA -0.009 4.331 4.340 -0.000 0.000 0.280 64 R C 1.093 177.365 176.300 -0.047 0.000 1.058 64 R CA 0.316 56.381 56.100 -0.059 0.000 1.057 64 R CB 0.741 30.987 30.300 -0.090 0.000 0.973 64 R HN 0.402 nan 8.270 nan 0.000 0.438 65 E N 2.371 122.551 120.200 -0.033 0.000 2.024 65 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 65 E C 0.388 176.971 176.600 -0.028 0.000 0.974 65 E CA 0.647 57.031 56.400 -0.026 0.000 0.810 65 E CB -0.047 29.642 29.700 -0.018 0.000 0.775 65 E HN 0.785 nan 8.360 nan 0.000 0.453 66 G N 2.284 111.068 108.800 -0.027 0.000 2.865 66 G HA2 0.153 4.113 3.960 -0.000 0.000 0.292 66 G HA3 0.153 4.113 3.960 -0.000 0.000 0.292 66 G C -1.148 173.732 174.900 -0.033 0.000 0.800 66 G CA -0.122 44.962 45.100 -0.026 0.000 1.838 66 G HN 0.290 nan 8.290 nan 0.000 0.535 67 D N 1.199 121.577 120.400 -0.038 0.000 2.947 67 D HA 0.299 4.939 4.640 -0.000 0.000 0.224 67 D C -3.271 173.004 176.300 -0.042 0.000 1.230 67 D CA -2.168 51.804 54.000 -0.046 0.000 0.871 67 D CB 1.726 42.485 40.800 -0.068 0.000 1.671 67 D HN -0.077 nan 8.370 nan 0.000 0.507 68 P HA 0.268 nan 4.420 nan 0.000 0.264 68 P C 0.227 177.500 177.300 -0.045 0.000 1.229 68 P CA 0.039 63.117 63.100 -0.037 0.000 0.780 68 P CB 0.643 32.321 31.700 -0.037 0.000 0.808 69 I N 1.674 122.223 120.570 -0.035 0.000 3.194 69 I HA 0.220 4.390 4.170 -0.000 0.000 0.271 69 I C 1.401 177.492 176.117 -0.043 0.000 1.150 69 I CA 0.651 61.929 61.300 -0.037 0.000 1.440 69 I CB 0.063 38.053 38.000 -0.016 0.000 1.276 69 I HN 0.384 nan 8.210 nan 0.000 0.457 70 G N 0.035 108.829 108.800 -0.010 0.000 3.175 70 G HA2 0.820 4.780 3.960 -0.000 0.000 0.255 70 G HA3 0.820 4.780 3.960 -0.000 0.000 0.255 70 G C -1.619 173.261 174.900 -0.033 0.000 1.352 70 G CA -0.224 44.862 45.100 -0.023 0.000 1.037 70 G HN 0.244 nan 8.290 nan 0.000 0.556 71 A N -0.339 122.449 122.820 -0.054 0.000 2.532 71 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 71 A C -0.706 176.869 177.584 -0.014 0.000 1.058 71 A CA -0.480 51.533 52.037 -0.040 0.000 0.729 71 A CB 1.523 20.476 19.000 -0.078 0.000 1.285 71 A HN 1.209 nan 8.150 nan 0.000 0.396 72 K N -0.025 120.382 120.400 0.012 0.000 2.522 72 K HA 0.906 5.226 4.320 -0.000 0.000 0.275 72 K C -1.707 174.867 176.600 -0.043 0.000 1.006 72 K CA -0.906 55.387 56.287 0.010 0.000 0.890 72 K CB 2.279 34.825 32.500 0.077 0.000 1.475 72 K HN 0.796 nan 8.250 nan 0.000 0.441 73 V N 0.912 120.781 119.914 -0.074 0.000 2.932 73 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 73 V C -1.522 174.505 176.094 -0.112 0.000 1.147 73 V CA -0.320 61.920 62.300 -0.100 0.000 0.951 73 V CB 2.615 34.356 31.823 -0.136 0.000 1.031 73 V HN 1.004 nan 8.190 nan 0.000 0.426 74 T N 3.875 118.376 114.554 -0.089 0.000 2.770 74 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 74 T C -0.793 173.861 174.700 -0.075 0.000 0.988 74 T CA -0.515 61.539 62.100 -0.076 0.000 0.957 74 T CB 0.981 69.822 68.868 -0.046 0.000 0.930 74 T HN 0.383 nan 8.240 nan 0.000 0.443 75 L N 3.103 124.277 121.223 -0.082 0.000 2.272 75 L HA 0.635 4.975 4.340 -0.000 0.000 0.289 75 L C 0.388 177.251 176.870 -0.011 0.000 1.032 75 L CA -0.884 53.920 54.840 -0.060 0.000 0.810 75 L CB 1.292 43.296 42.059 -0.092 0.000 1.205 75 L HN 0.472 nan 8.230 nan 0.000 0.422 76 R N 1.574 122.074 120.500 0.000 0.000 2.604 76 R HA 0.461 4.801 4.340 -0.000 0.000 0.287 76 R C -0.254 176.065 176.300 0.031 0.000 0.970 76 R CA -0.292 55.820 56.100 0.020 0.000 0.946 76 R CB 1.155 31.465 30.300 0.016 0.000 1.127 76 R HN 0.664 nan 8.270 nan 0.000 0.473 77 D N 0.324 120.750 120.400 0.043 0.000 3.996 77 D HA -0.303 4.337 4.640 -0.000 0.000 0.140 77 D C 0.748 177.084 176.300 0.059 0.000 0.829 77 D CA 2.033 56.063 54.000 0.050 0.000 1.111 77 D CB -0.446 40.377 40.800 0.039 0.000 0.516 77 D HN 0.751 nan 8.370 nan 0.000 0.517 78 E N -0.468 119.763 120.200 0.051 0.000 2.106 78 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 78 E C 2.025 178.662 176.600 0.063 0.000 0.984 78 E CA 0.953 57.385 56.400 0.055 0.000 0.806 78 E CB -0.142 29.583 29.700 0.043 0.000 0.750 78 E HN 0.403 nan 8.360 nan 0.000 0.458 79 M N 0.031 119.663 119.600 0.052 0.000 2.700 79 M HA -0.033 4.447 4.480 -0.000 0.000 0.249 79 M C 1.974 178.325 176.300 0.085 0.000 1.082 79 M CA 0.404 55.738 55.300 0.056 0.000 1.077 79 M CB 0.055 32.667 32.600 0.020 0.000 1.477 79 M HN 0.097 nan 8.290 nan 0.000 0.529 80 A N 0.270 123.148 122.820 0.096 0.000 1.924 80 A HA -0.002 4.318 4.320 -0.000 0.000 0.211 80 A C 1.889 179.586 177.584 0.189 0.000 1.198 80 A CA 0.554 52.672 52.037 0.136 0.000 0.657 80 A CB -0.119 18.942 19.000 0.101 0.000 0.852 80 A HN 0.406 nan 8.150 nan 0.000 0.454 81 E N 0.155 120.440 120.200 0.142 0.000 2.107 81 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 81 E C 1.736 178.398 176.600 0.104 0.000 0.982 81 E CA 1.052 57.527 56.400 0.125 0.000 0.809 81 E CB -0.123 29.638 29.700 0.101 0.000 0.756 81 E HN 0.675 nan 8.360 nan 0.000 0.459 82 E N 0.040 120.304 120.200 0.107 0.000 2.204 82 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 82 E C 1.621 178.288 176.600 0.112 0.000 0.989 82 E CA 0.526 56.976 56.400 0.083 0.000 0.824 82 E CB -0.022 29.724 29.700 0.078 0.000 0.756 82 E HN 0.173 nan 8.360 nan 0.000 0.477 83 F N 0.724 120.687 119.950 0.023 0.000 2.270 83 F HA 0.018 4.545 4.527 -0.000 0.000 0.295 83 F C 1.711 177.541 175.800 0.050 0.000 1.087 83 F CA 0.774 58.790 58.000 0.027 0.000 1.365 83 F CB 0.082 39.094 39.000 0.021 0.000 1.056 83 F HN -0.109 nan 8.300 nan 0.000 0.506 84 L N -0.013 121.228 121.223 0.030 0.000 2.376 84 L HA -0.145 4.194 4.340 -0.000 0.000 0.219 84 L C 2.216 179.047 176.870 -0.065 0.000 1.133 84 L CA 0.800 55.635 54.840 -0.009 0.000 0.816 84 L CB -0.598 41.549 42.059 0.146 0.000 0.933 84 L HN 0.239 nan 8.230 nan 0.000 0.449 85 Q N -0.580 119.171 119.800 -0.081 0.000 2.224 85 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 85 Q C 1.937 177.850 176.000 -0.145 0.000 0.970 85 Q CA 1.908 57.639 55.803 -0.120 0.000 0.865 85 Q CB 0.085 28.747 28.738 -0.126 0.000 0.922 85 Q HN 0.610 nan 8.270 nan 0.000 0.445 86 T N -4.073 110.372 114.554 -0.183 0.000 3.001 86 T HA 0.360 4.710 4.350 -0.000 0.000 0.251 86 T C 1.623 176.188 174.700 -0.224 0.000 1.040 86 T CA 0.327 62.314 62.100 -0.188 0.000 0.985 86 T CB 0.457 69.219 68.868 -0.178 0.000 1.011 86 T HN 0.147 nan 8.240 nan 0.000 0.509 87 A N 1.403 124.042 122.820 -0.302 0.000 1.956 87 A HA 0.467 4.787 4.320 -0.000 0.000 0.212 87 A C 2.160 179.776 177.584 0.054 0.000 1.188 87 A CA 0.285 52.206 52.037 -0.192 0.000 0.675 87 A CB -0.565 18.197 19.000 -0.397 0.000 0.845 87 A HN 0.437 nan 8.150 nan 0.000 0.455 88 L N -0.509 120.704 121.223 -0.016 0.000 2.109 88 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 88 L C -0.952 175.864 176.870 -0.090 0.000 1.086 88 L CA 0.802 55.590 54.840 -0.088 0.000 0.760 88 L CB -1.148 40.880 42.059 -0.052 0.000 0.910 88 L HN 0.210 nan 8.230 nan 0.000 0.437 89 P HA 0.014 nan 4.420 nan 0.000 0.258 89 P C 0.953 178.234 177.300 -0.032 0.000 1.403 89 P CA 0.830 63.902 63.100 -0.047 0.000 0.826 89 P CB 0.125 31.796 31.700 -0.048 0.000 1.414 90 L N -2.117 119.094 121.223 -0.020 0.000 2.433 90 L HA 0.319 4.659 4.340 -0.000 0.000 0.200 90 L C 1.146 178.031 176.870 0.025 0.000 1.059 90 L CA 0.007 54.857 54.840 0.016 0.000 0.835 90 L CB -0.519 41.573 42.059 0.055 0.000 1.076 90 L HN -0.149 nan 8.230 nan 0.000 0.481 91 A N 0.541 123.366 122.820 0.008 0.000 2.304 91 A HA 0.366 4.686 4.320 -0.000 0.000 0.301 91 A C -0.384 177.169 177.584 -0.052 0.000 1.132 91 A CA -0.332 51.708 52.037 0.005 0.000 0.819 91 A CB 0.243 19.264 19.000 0.034 0.000 1.094 91 A HN 0.232 nan 8.150 nan 0.000 0.492 92 E N 2.047 122.239 120.200 -0.013 0.000 1.941 92 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 92 E C -0.950 175.640 176.600 -0.017 0.000 1.113 92 E CA -0.074 56.316 56.400 -0.016 0.000 0.878 92 E CB 0.428 30.131 29.700 0.004 0.000 1.070 92 E HN 0.523 nan 8.360 nan 0.000 0.399 93 L N 2.755 123.950 121.223 -0.046 0.000 2.455 93 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 93 L C 0.563 177.447 176.870 0.024 0.000 1.174 93 L CA -0.091 54.731 54.840 -0.029 0.000 0.869 93 L CB 0.437 42.452 42.059 -0.073 0.000 1.130 93 L HN 0.538 nan 8.230 nan 0.000 0.474 94 A N 2.714 125.578 122.820 0.073 0.000 2.637 94 A HA 0.674 4.994 4.320 -0.000 0.000 0.258 94 A C 0.777 178.456 177.584 0.158 0.000 1.250 94 A CA -0.255 51.837 52.037 0.091 0.000 0.931 94 A CB 0.921 19.970 19.000 0.082 0.000 1.488 94 A HN 0.699 nan 8.150 nan 0.000 0.464 95 T N 0.186 114.814 114.554 0.123 0.000 3.046 95 T HA 0.014 4.364 4.350 -0.000 0.000 0.242 95 T C 1.624 176.431 174.700 0.179 0.000 1.018 95 T CA 1.211 63.380 62.100 0.114 0.000 1.131 95 T CB -0.257 68.630 68.868 0.032 0.000 0.904 95 T HN 0.840 nan 8.240 nan 0.000 0.459 96 S N 1.322 117.105 115.700 0.139 0.000 2.754 96 S HA 0.154 4.623 4.470 -0.000 0.000 0.223 96 S C 1.140 175.829 174.600 0.148 0.000 0.951 96 S CA -0.085 58.193 58.200 0.130 0.000 0.954 96 S CB -0.269 62.980 63.200 0.082 0.000 0.780 96 S HN 0.323 nan 8.310 nan 0.000 0.509 97 Q N 0.243 120.165 119.800 0.202 0.000 2.189 97 Q HA 0.364 4.704 4.340 -0.000 0.000 0.221 97 Q C -1.260 174.746 176.000 0.011 0.000 0.848 97 Q CA -0.082 55.787 55.803 0.111 0.000 1.007 97 Q CB 0.290 29.072 28.738 0.073 0.000 1.116 97 Q HN 0.565 nan 8.270 nan 0.000 0.481 98 F N -0.225 119.783 119.950 0.097 0.000 2.522 98 F HA 0.271 4.798 4.527 -0.000 0.000 0.324 98 F C 0.413 176.266 175.800 0.087 0.000 1.077 98 F CA -1.118 56.947 58.000 0.108 0.000 0.944 98 F CB 1.481 40.517 39.000 0.059 0.000 1.175 98 F HN -0.140 nan 8.300 nan 0.000 0.468 99 D N 0.721 121.282 120.400 0.269 0.000 2.348 99 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 99 D C 0.445 176.849 176.300 0.173 0.000 1.110 99 D CA -0.139 53.965 54.000 0.173 0.000 0.967 99 D CB 1.240 42.116 40.800 0.127 0.000 1.139 99 D HN 0.479 nan 8.370 nan 0.000 0.466 100 D N -0.282 120.186 120.400 0.114 0.000 2.264 100 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 100 D C 1.167 177.516 176.300 0.082 0.000 0.966 100 D CA 1.140 55.192 54.000 0.088 0.000 0.864 100 D CB 0.102 40.942 40.800 0.065 0.000 0.933 100 D HN 0.327 nan 8.370 nan 0.000 0.499 101 T N -1.133 113.476 114.554 0.091 0.000 3.107 101 T HA 0.324 4.674 4.350 -0.000 0.000 0.249 101 T C 1.232 175.984 174.700 0.087 0.000 1.096 101 T CA 0.462 62.608 62.100 0.076 0.000 1.012 101 T CB 0.499 69.410 68.868 0.072 0.000 0.977 101 T HN 0.253 nan 8.240 nan 0.000 0.527 102 G N 2.025 110.917 108.800 0.154 0.000 2.414 102 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.256 102 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.256 102 G C -0.494 174.604 174.900 0.331 0.000 1.128 102 G CA -0.676 44.565 45.100 0.236 0.000 0.944 102 G HN 0.553 nan 8.290 nan 0.000 0.500 103 N N -0.917 117.983 118.700 0.334 0.000 2.262 103 N HA 0.841 5.581 4.740 -0.000 0.000 0.295 103 N C -0.422 175.192 175.510 0.173 0.000 1.161 103 N CA -0.996 52.220 53.050 0.276 0.000 0.767 103 N CB 1.813 40.366 38.487 0.110 0.000 1.499 103 N HN 0.439 nan 8.380 nan 0.000 0.476 104 F N -1.371 118.435 119.950 -0.241 0.000 2.603 104 F HA 0.791 5.318 4.527 -0.000 0.000 0.317 104 F C -0.543 175.198 175.800 -0.098 0.000 1.066 104 F CA -0.983 56.770 58.000 -0.412 0.000 0.941 104 F CB 1.954 40.371 39.000 -0.972 0.000 1.291 104 F HN 0.258 nan 8.300 nan 0.000 0.472 105 S N 2.366 118.039 115.700 -0.046 0.000 2.614 105 S HA 0.720 5.190 4.470 -0.000 0.000 0.288 105 S C -1.449 173.238 174.600 0.146 0.000 1.137 105 S CA -0.592 57.578 58.200 -0.050 0.000 0.992 105 S CB 0.733 63.888 63.200 -0.075 0.000 1.026 105 S HN 0.714 nan 8.310 nan 0.000 0.486 106 F N 2.121 122.027 119.950 -0.073 0.000 2.507 106 F HA 0.990 5.517 4.527 -0.000 0.000 0.325 106 F C 0.220 176.022 175.800 0.004 0.000 1.116 106 F CA -0.657 57.343 58.000 -0.001 0.000 0.930 106 F CB 1.263 40.294 39.000 0.052 0.000 1.146 106 F HN 0.774 nan 8.300 nan 0.000 0.447 129 D N 3.554 123.904 120.400 -0.083 0.000 2.498 129 D HA 0.674 5.314 4.640 -0.000 0.000 0.247 129 D C -1.119 175.069 176.300 -0.188 0.000 1.070 129 D CA -0.214 53.725 54.000 -0.103 0.000 0.842 129 D CB 3.101 43.901 40.800 -0.000 0.000 1.361 129 D HN 0.166 nan 8.370 nan 0.000 0.484 130 V N 1.703 121.387 119.914 -0.383 0.000 2.525 130 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 130 V C -0.263 175.472 176.094 -0.598 0.000 1.034 130 V CA -0.484 61.497 62.300 -0.531 0.000 0.863 130 V CB 2.047 33.352 31.823 -0.862 0.000 0.999 130 V HN 0.546 nan 8.190 nan 0.000 0.423 131 T N 3.910 118.248 114.554 -0.360 0.000 2.848 131 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 131 T C -0.561 173.975 174.700 -0.274 0.000 0.995 131 T CA -0.532 61.373 62.100 -0.325 0.000 0.970 131 T CB 1.951 70.692 68.868 -0.212 0.000 0.976 131 T HN 0.337 nan 8.240 nan 0.000 0.441 132 V N 3.299 122.976 119.914 -0.396 0.000 2.513 132 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 132 V C 0.092 176.104 176.094 -0.137 0.000 1.035 132 V CA -0.978 61.185 62.300 -0.228 0.000 0.889 132 V CB 1.835 33.545 31.823 -0.188 0.000 0.988 132 V HN 0.861 nan 8.190 nan 0.000 0.440 133 N N 4.569 123.251 118.700 -0.031 0.000 2.707 133 N HA 0.413 5.153 4.740 -0.000 0.000 0.235 133 N C -0.947 174.567 175.510 0.008 0.000 1.028 133 N CA -0.330 52.713 53.050 -0.012 0.000 0.906 133 N CB 0.799 39.269 38.487 -0.029 0.000 1.131 133 N HN 0.578 nan 8.380 nan 0.000 0.509 134 L N 2.100 123.368 121.223 0.074 0.000 2.371 134 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 134 L C 0.259 177.061 176.870 -0.114 0.000 1.124 134 L CA -0.330 54.540 54.840 0.049 0.000 0.816 134 L CB 1.387 43.554 42.059 0.180 0.000 1.129 134 L HN 0.066 nan 8.230 nan 0.000 0.448 135 V N 2.391 122.185 119.914 -0.201 0.000 3.264 135 V HA 0.398 4.518 4.120 -0.000 0.000 0.294 135 V C -0.725 175.219 176.094 -0.250 0.000 1.429 135 V CA -0.832 61.289 62.300 -0.298 0.000 1.053 135 V CB 2.772 34.257 31.823 -0.563 0.000 1.128 135 V HN 0.714 nan 8.190 nan 0.000 0.452 136 R N 2.893 123.264 120.500 -0.214 0.000 2.641 136 R HA 0.245 4.585 4.340 -0.000 0.000 0.269 136 R C -1.989 174.296 176.300 -0.025 0.000 1.074 136 R CA -1.308 54.700 56.100 -0.153 0.000 1.133 136 R CB 0.266 30.435 30.300 -0.217 0.000 1.029 136 R HN 0.482 nan 8.270 nan 0.000 0.488 137 P HA -0.073 nan 4.420 nan 0.000 0.247 137 P C -0.009 177.351 177.300 0.101 0.000 1.215 137 P CA 0.960 64.085 63.100 0.042 0.000 0.752 137 P CB 0.084 31.796 31.700 0.020 0.000 0.927 138 G N -1.524 107.378 108.800 0.170 0.000 4.184 138 G HA2 0.082 4.042 3.960 -0.000 0.000 0.282 138 G HA3 0.082 4.042 3.960 -0.000 0.000 0.282 138 G C -0.687 174.354 174.900 0.236 0.000 1.223 138 G CA -0.025 45.174 45.100 0.166 0.000 0.773 138 G HN 0.021 nan 8.290 nan 0.000 0.519 139 Y N 0.614 120.940 120.300 0.044 0.000 2.531 139 Y HA 0.271 4.821 4.550 -0.000 0.000 0.249 139 Y C 2.210 178.123 175.900 0.021 0.000 1.168 139 Y CA -0.500 57.622 58.100 0.036 0.000 1.226 139 Y CB 0.404 38.882 38.460 0.029 0.000 1.177 139 Y HN 0.431 nan 8.280 nan 0.000 0.527 140 R N -0.788 119.749 120.500 0.061 0.000 2.115 140 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 140 R C 1.472 177.733 176.300 -0.064 0.000 1.100 140 R CA 1.488 57.585 56.100 -0.005 0.000 0.980 140 R CB -0.230 30.080 30.300 0.017 0.000 0.875 140 R HN 0.212 nan 8.270 nan 0.000 0.445 141 V N 1.085 120.964 119.914 -0.058 0.000 2.380 141 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 141 V C 2.358 178.379 176.094 -0.122 0.000 1.063 141 V CA 2.073 64.330 62.300 -0.071 0.000 1.055 141 V CB -0.672 31.123 31.823 -0.047 0.000 0.657 141 V HN 0.558 nan 8.190 nan 0.000 0.455 142 A N -1.392 121.292 122.820 -0.227 0.000 2.081 142 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 142 A C 2.070 179.493 177.584 -0.267 0.000 1.158 142 A CA 0.587 52.452 52.037 -0.288 0.000 0.724 142 A CB -0.056 18.659 19.000 -0.475 0.000 0.826 142 A HN 0.368 nan 8.150 nan 0.000 0.463 143 K N 0.294 120.540 120.400 -0.257 0.000 2.353 143 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 143 K C 0.928 177.477 176.600 -0.086 0.000 1.031 143 K CA 0.056 56.248 56.287 -0.159 0.000 1.079 143 K CB 0.233 32.653 32.500 -0.133 0.000 0.857 143 K HN 0.778 nan 8.250 nan 0.000 0.535 144 R N 0.144 120.597 120.500 -0.078 0.000 2.584 144 R HA 0.215 4.555 4.340 -0.000 0.000 0.253 144 R C 0.284 176.558 176.300 -0.043 0.000 1.251 144 R CA -0.390 55.681 56.100 -0.048 0.000 1.129 144 R CB 0.494 30.770 30.300 -0.039 0.000 1.239 144 R HN -0.249 nan 8.270 nan 0.000 0.595 145 D N -0.248 120.133 120.400 -0.032 0.000 2.943 145 D HA 0.036 4.676 4.640 -0.000 0.000 0.282 145 D C -0.289 175.995 176.300 -0.025 0.000 1.148 145 D CA 0.514 54.498 54.000 -0.027 0.000 1.006 145 D CB 0.306 41.093 40.800 -0.021 0.000 1.168 145 D HN 0.357 nan 8.370 nan 0.000 0.450 146 K N 1.699 122.086 120.400 -0.022 0.000 2.395 146 K HA 0.337 4.657 4.320 -0.000 0.000 0.283 146 K C 0.156 176.743 176.600 -0.022 0.000 1.068 146 K CA 0.235 56.510 56.287 -0.019 0.000 1.039 146 K CB 0.579 33.069 32.500 -0.015 0.000 0.924 146 K HN 0.174 nan 8.250 nan 0.000 0.468 147 A N 2.182 124.989 122.820 -0.021 0.000 2.519 147 A HA -0.185 4.135 4.320 -0.000 0.000 0.297 147 A C 0.502 178.069 177.584 -0.029 0.000 1.472 147 A CA 0.647 52.671 52.037 -0.022 0.000 0.739 147 A CB -2.287 16.701 19.000 -0.019 0.000 1.096 147 A HN 0.808 nan 8.150 nan 0.000 0.414 148 S N -0.813 114.867 115.700 -0.033 0.000 2.585 148 S HA 0.764 5.234 4.470 -0.000 0.000 0.273 148 S C 0.073 174.648 174.600 -0.041 0.000 1.339 148 S CA 0.178 58.351 58.200 -0.044 0.000 1.028 148 S CB 1.587 64.756 63.200 -0.052 0.000 0.906 148 S HN 1.176 nan 8.310 nan 0.000 0.528 149 R N -0.029 120.442 120.500 -0.050 0.000 2.710 149 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 149 R C -0.984 175.287 176.300 -0.048 0.000 1.021 149 R CA -0.290 55.787 56.100 -0.039 0.000 0.889 149 R CB 2.183 32.464 30.300 -0.032 0.000 1.243 149 R HN 0.787 nan 8.270 nan 0.000 0.464 150 S N 2.067 117.750 115.700 -0.030 0.000 2.585 150 S HA 0.480 4.950 4.470 -0.000 0.000 0.277 150 S C -0.061 174.545 174.600 0.009 0.000 1.241 150 S CA -0.649 57.538 58.200 -0.021 0.000 1.041 150 S CB 0.436 63.634 63.200 -0.003 0.000 0.987 150 S HN 0.396 nan 8.310 nan 0.000 0.512 151 I N 5.181 125.778 120.570 0.044 0.000 2.517 151 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 151 I C -1.867 174.316 176.117 0.108 0.000 1.106 151 I CA -2.114 59.252 61.300 0.110 0.000 1.402 151 I CB -0.264 37.873 38.000 0.228 0.000 1.399 151 I HN 0.450 nan 8.210 nan 0.000 0.535 152 P HA 0.025 nan 4.420 nan 0.000 0.269 152 P C 1.139 178.499 177.300 0.100 0.000 1.217 152 P CA 0.047 63.198 63.100 0.084 0.000 0.783 152 P CB 0.398 32.142 31.700 0.073 0.000 0.898 153 T N -1.732 112.866 114.554 0.073 0.000 3.007 153 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 153 T C 0.974 175.713 174.700 0.064 0.000 1.107 153 T CA 1.055 63.193 62.100 0.063 0.000 1.118 153 T CB -0.442 68.454 68.868 0.046 0.000 0.889 153 T HN 0.250 nan 8.240 nan 0.000 0.506 154 K N -0.173 120.276 120.400 0.082 0.000 2.361 154 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 154 K C 1.672 178.346 176.600 0.124 0.000 1.039 154 K CA 0.555 56.894 56.287 0.086 0.000 1.001 154 K CB -0.067 32.483 32.500 0.083 0.000 0.795 154 K HN 0.501 nan 8.250 nan 0.000 0.495 155 H N -0.204 118.888 119.070 0.036 0.000 2.893 155 H HA 0.291 4.847 4.556 -0.000 0.000 0.270 155 H C -0.142 175.209 175.328 0.038 0.000 1.095 155 H CA -0.289 55.782 56.048 0.038 0.000 1.186 155 H CB 0.554 30.342 29.762 0.044 0.000 1.562 155 H HN -0.187 nan 8.280 nan 0.000 0.536 156 R N 0.858 121.389 120.500 0.051 0.000 2.582 156 R HA 0.095 4.435 4.340 -0.000 0.000 0.271 156 R C -0.563 175.710 176.300 -0.045 0.000 1.078 156 R CA -0.785 55.331 56.100 0.026 0.000 1.127 156 R CB 0.599 30.935 30.300 0.061 0.000 1.038 156 R HN 0.183 nan 8.270 nan 0.000 0.500 157 L N 2.979 124.168 121.223 -0.056 0.000 2.410 157 L HA 0.079 4.419 4.340 -0.000 0.000 0.273 157 L C -0.489 176.365 176.870 -0.026 0.000 1.144 157 L CA 0.240 55.037 54.840 -0.071 0.000 0.863 157 L CB 0.106 42.114 42.059 -0.084 0.000 1.140 157 L HN 0.462 nan 8.230 nan 0.000 0.463 158 N N 6.271 124.948 118.700 -0.038 0.000 2.529 158 N HA 0.309 5.049 4.740 -0.000 0.000 0.278 158 N C -1.943 173.546 175.510 -0.034 0.000 1.146 158 N CA -1.018 52.016 53.050 -0.026 0.000 0.980 158 N CB 0.512 38.977 38.487 -0.036 0.000 1.124 158 N HN 0.418 nan 8.380 nan 0.000 0.458 159 P HA -0.195 nan 4.420 nan 0.000 0.215 159 P C 0.632 177.796 177.300 -0.226 0.000 1.153 159 P CA 1.348 64.406 63.100 -0.070 0.000 0.853 159 P CB 0.206 31.890 31.700 -0.025 0.000 0.788 160 A N -0.826 121.896 122.820 -0.164 0.000 1.970 160 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 160 A C 2.209 179.699 177.584 -0.155 0.000 1.170 160 A CA 1.487 53.415 52.037 -0.181 0.000 0.645 160 A CB -1.277 17.655 19.000 -0.113 0.000 0.816 160 A HN 0.092 nan 8.150 nan 0.000 0.447 161 D N -0.164 120.173 120.400 -0.105 0.000 2.312 161 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 161 D C 1.920 178.188 176.300 -0.054 0.000 0.964 161 D CA 0.997 54.955 54.000 -0.070 0.000 0.877 161 D CB 0.138 40.901 40.800 -0.062 0.000 0.924 161 D HN 0.377 nan 8.370 nan 0.000 0.515 162 A N -0.009 122.757 122.820 -0.089 0.000 1.935 162 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 162 A C 2.430 179.958 177.584 -0.093 0.000 1.178 162 A CA 0.483 52.505 52.037 -0.024 0.000 0.640 162 A CB -0.358 18.663 19.000 0.034 0.000 0.825 162 A HN 0.141 nan 8.150 nan 0.000 0.447 163 V N 0.077 119.781 119.914 -0.350 0.000 2.358 163 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 163 V C 3.001 178.985 176.094 -0.182 0.000 1.047 163 V CA 1.826 63.876 62.300 -0.417 0.000 1.035 163 V CB -1.100 30.401 31.823 -0.537 0.000 0.658 163 V HN 0.570 nan 8.190 nan 0.000 0.452 164 A N -0.731 122.021 122.820 -0.113 0.000 2.015 164 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 164 A C 2.065 179.654 177.584 0.009 0.000 1.163 164 A CA 1.692 53.696 52.037 -0.054 0.000 0.646 164 A CB -0.601 18.377 19.000 -0.037 0.000 0.806 164 A HN 0.531 nan 8.150 nan 0.000 0.448 165 F N 0.611 120.504 119.950 -0.094 0.000 2.163 165 F HA -0.019 4.508 4.527 -0.000 0.000 0.297 165 F C 1.813 177.586 175.800 -0.046 0.000 1.094 165 F CA 1.402 59.368 58.000 -0.057 0.000 1.290 165 F CB -0.170 38.810 39.000 -0.034 0.000 1.017 165 F HN 0.168 nan 8.300 nan 0.000 0.483 166 I N -0.093 120.395 120.570 -0.136 0.000 2.406 166 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 166 I C 2.357 178.356 176.117 -0.195 0.000 1.122 166 I CA 1.230 62.406 61.300 -0.207 0.000 1.431 166 I CB -0.697 37.220 38.000 -0.138 0.000 1.087 166 I HN 0.172 nan 8.210 nan 0.000 0.424 167 E N 0.748 120.854 120.200 -0.158 0.000 2.204 167 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 167 E C 2.151 178.658 176.600 -0.156 0.000 0.990 167 E CA 1.164 57.482 56.400 -0.137 0.000 0.821 167 E CB 0.067 29.697 29.700 -0.116 0.000 0.750 167 E HN 0.319 nan 8.360 nan 0.000 0.477 168 S N -0.517 115.067 115.700 -0.192 0.000 2.522 168 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 168 S C 0.156 174.593 174.600 -0.272 0.000 0.986 168 S CA 0.656 58.729 58.200 -0.212 0.000 0.929 168 S CB 0.144 63.229 63.200 -0.192 0.000 0.769 168 S HN 0.134 nan 8.310 nan 0.000 0.529 169 T N 1.317 115.709 114.554 -0.271 0.000 3.064 169 T HA 0.406 4.756 4.350 -0.000 0.000 0.367 169 T C -0.746 173.925 174.700 -0.048 0.000 1.202 169 T CA -0.520 61.446 62.100 -0.223 0.000 1.133 169 T CB 0.083 68.832 68.868 -0.199 0.000 1.074 169 T HN 0.322 nan 8.240 nan 0.000 0.519 170 Y N 0.823 121.062 120.300 -0.103 0.000 4.753 170 Y HA -0.318 4.232 4.550 -0.000 0.000 0.232 170 Y C 0.562 176.416 175.900 -0.078 0.000 1.029 170 Y CA 1.220 59.272 58.100 -0.080 0.000 1.996 170 Y CB -1.990 36.430 38.460 -0.067 0.000 1.602 170 Y HN 0.847 nan 8.280 nan 0.000 0.621 171 D N -3.049 117.351 120.400 0.000 0.000 2.692 171 D HA 0.662 5.302 4.640 -0.000 0.000 0.303 171 D C -0.706 175.559 176.300 -0.058 0.000 1.278 171 D CA -0.716 53.270 54.000 -0.024 0.000 0.852 171 D CB 1.185 41.967 40.800 -0.030 0.000 1.375 171 D HN -0.093 nan 8.370 nan 0.000 0.453 172 V N -0.790 119.091 119.914 -0.055 0.000 3.302 172 V HA 0.581 4.701 4.120 -0.000 0.000 0.316 172 V C 0.674 176.728 176.094 -0.066 0.000 1.111 172 V CA -0.489 61.776 62.300 -0.059 0.000 1.029 172 V CB 1.000 32.796 31.823 -0.045 0.000 1.170 172 V HN 0.897 nan 8.190 nan 0.000 0.452 173 E N -0.294 119.869 120.200 -0.063 0.000 3.617 173 E HA 0.593 4.943 4.350 -0.000 0.000 0.351 173 E C -0.137 176.441 176.600 -0.036 0.000 0.551 173 E CA -0.556 55.808 56.400 -0.061 0.000 2.098 173 E CB -0.130 29.519 29.700 -0.085 0.000 2.118 173 E HN 0.314 nan 8.360 nan 0.000 0.450 174 V N 0.000 119.894 119.914 -0.034 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 174 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556