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 3cc7_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 0.000 175.910 175.800 0.183 0.000 0.967 10 F CA 0.000 58.105 58.000 0.175 0.000 1.383 10 F CB 0.000 39.082 39.000 0.136 0.000 1.145 11 H N 1.947 120.213 119.070 -1.339 0.000 2.426 11 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 11 H C 1.610 176.718 175.328 -0.367 0.000 1.107 11 H CA 2.023 57.511 56.048 -0.933 0.000 1.298 11 H CB -0.870 28.263 29.762 -1.049 0.000 1.377 11 H HN 0.753 nan 8.280 nan 0.000 0.519 12 E N 0.442 120.144 120.200 -0.831 0.000 2.028 12 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 12 E C 1.278 177.743 176.600 -0.226 0.000 0.988 12 E CA 0.832 56.913 56.400 -0.532 0.000 0.799 12 E CB 0.150 29.556 29.700 -0.491 0.000 0.755 12 E HN 0.247 nan 8.360 nan 0.000 0.447 13 M N 0.611 120.136 119.600 -0.126 0.000 2.654 13 M HA 0.095 4.575 4.480 -0.000 0.000 0.217 13 M C 0.855 177.178 176.300 0.038 0.000 1.183 13 M CA 0.668 55.962 55.300 -0.010 0.000 0.991 13 M CB 0.000 32.628 32.600 0.045 0.000 1.749 13 M HN 0.068 nan 8.290 nan 0.000 0.475 14 R N 0.320 120.787 120.500 -0.056 0.000 2.612 14 R HA 0.129 4.469 4.340 -0.000 0.000 0.260 14 R C 0.036 176.253 176.300 -0.138 0.000 0.943 14 R CA 0.143 56.192 56.100 -0.084 0.000 1.036 14 R CB 0.791 31.070 30.300 -0.035 0.000 1.520 14 R HN 0.564 nan 8.270 nan 0.000 0.563 15 E N 3.279 123.396 120.200 -0.139 0.000 2.299 15 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 15 E C -2.386 174.087 176.600 -0.213 0.000 1.043 15 E CA -2.006 54.314 56.400 -0.133 0.000 0.895 15 E CB 0.415 30.065 29.700 -0.085 0.000 1.011 15 E HN -0.172 nan 8.360 nan 0.000 0.432 16 P HA -0.094 nan 4.420 nan 0.000 0.269 16 P C -0.742 176.054 177.300 -0.840 0.000 1.205 16 P CA 0.350 63.077 63.100 -0.622 0.000 0.780 16 P CB 0.399 31.607 31.700 -0.820 0.000 0.858 17 R N 0.723 120.843 120.500 -0.635 0.000 2.734 17 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 17 R C -1.191 174.989 176.300 -0.200 0.000 1.021 17 R CA -0.986 54.901 56.100 -0.355 0.000 0.893 17 R CB 0.776 30.991 30.300 -0.140 0.000 1.244 17 R HN 0.178 nan 8.270 nan 0.000 0.464 18 I N 2.338 122.908 120.570 0.001 0.000 2.396 18 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 18 I C 1.226 177.337 176.117 -0.010 0.000 1.056 18 I CA -0.099 61.228 61.300 0.045 0.000 1.365 18 I CB 1.327 39.406 38.000 0.132 0.000 1.407 18 I HN 0.769 nan 8.210 nan 0.000 0.509 19 E N 6.621 126.789 120.200 -0.053 0.000 2.060 19 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 19 E C 0.085 176.668 176.600 -0.029 0.000 0.974 19 E CA 1.076 57.440 56.400 -0.060 0.000 0.808 19 E CB 0.479 30.093 29.700 -0.145 0.000 0.768 19 E HN 0.720 nan 8.360 nan 0.000 0.453 20 K N -2.094 118.281 120.400 -0.041 0.000 2.625 20 K HA 0.371 4.691 4.320 -0.000 0.000 0.284 20 K C -1.432 175.126 176.600 -0.071 0.000 0.984 20 K CA -0.692 55.567 56.287 -0.046 0.000 0.865 20 K CB 1.455 33.926 32.500 -0.049 0.000 1.468 20 K HN -0.196 nan 8.250 nan 0.000 0.407 21 V N 1.887 121.749 119.914 -0.086 0.000 2.380 21 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 21 V C -0.877 175.109 176.094 -0.180 0.000 1.015 21 V CA -0.787 61.440 62.300 -0.122 0.000 0.834 21 V CB 1.598 33.386 31.823 -0.059 0.000 1.009 21 V HN 0.577 nan 8.190 nan 0.000 0.428 22 V N 6.038 125.842 119.914 -0.184 0.000 2.333 22 V HA 0.359 4.479 4.120 -0.000 0.000 0.274 22 V C 0.120 176.103 176.094 -0.186 0.000 1.028 22 V CA -0.642 61.553 62.300 -0.175 0.000 0.851 22 V CB 1.596 33.334 31.823 -0.142 0.000 1.000 22 V HN 0.697 nan 8.190 nan 0.000 0.456 23 V N 3.113 122.899 119.914 -0.214 0.000 2.364 23 V HA 0.651 4.771 4.120 -0.000 0.000 0.272 23 V C -0.200 175.855 176.094 -0.064 0.000 1.036 23 V CA -0.200 61.992 62.300 -0.181 0.000 0.880 23 V CB 0.994 32.641 31.823 -0.294 0.000 0.991 23 V HN 0.996 nan 8.190 nan 0.000 0.460 24 H N 5.708 124.690 119.070 -0.145 0.000 2.895 24 H HA 0.663 5.219 4.556 -0.000 0.000 0.373 24 H C -1.873 173.399 175.328 -0.092 0.000 1.174 24 H CA -1.515 54.466 56.048 -0.112 0.000 1.144 24 H CB 2.407 32.103 29.762 -0.108 0.000 1.793 24 H HN 0.708 nan 8.280 nan 0.000 0.551 25 M N 2.952 122.061 119.600 -0.818 0.000 2.093 25 M HA 0.265 4.745 4.480 -0.000 0.000 0.297 25 M C 0.321 176.164 176.300 -0.762 0.000 0.938 25 M CA -0.743 54.140 55.300 -0.695 0.000 0.920 25 M CB 2.089 34.508 32.600 -0.302 0.000 1.517 25 M HN 0.827 nan 8.290 nan 0.000 0.427 26 G N 3.876 112.256 108.800 -0.699 0.000 3.209 26 G HA2 0.357 4.317 3.960 -0.000 0.000 0.274 26 G HA3 0.357 4.317 3.960 -0.000 0.000 0.274 26 G C 0.740 175.543 174.900 -0.162 0.000 0.850 26 G CA -0.283 44.697 45.100 -0.201 0.000 1.907 26 G HN 0.796 nan 8.290 nan 0.000 0.591 27 I N 1.081 121.530 120.570 -0.202 0.000 2.036 27 I HA -0.013 4.157 4.170 -0.000 0.000 0.231 27 I C 2.266 178.174 176.117 -0.347 0.000 1.044 27 I CA 1.954 63.092 61.300 -0.271 0.000 1.315 27 I CB -0.050 37.769 38.000 -0.302 0.000 1.051 27 I HN 0.508 nan 8.210 nan 0.000 0.391 28 G N -0.700 107.878 108.800 -0.369 0.000 2.370 28 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.174 28 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.174 28 G C 0.006 174.770 174.900 -0.227 0.000 1.002 28 G CA 0.008 44.943 45.100 -0.275 0.000 0.730 28 G HN 0.777 nan 8.290 nan 0.000 0.497 36 N N 1.808 120.518 118.700 0.015 0.000 2.609 36 N HA 0.097 4.837 4.740 -0.000 0.000 0.190 36 N C 1.062 176.574 175.510 0.003 0.000 1.157 36 N CA 1.246 54.303 53.050 0.012 0.000 0.918 36 N CB 0.119 38.619 38.487 0.021 0.000 0.978 36 N HN 0.688 nan 8.380 nan 0.000 0.448 37 A N 0.565 123.381 122.820 -0.006 0.000 2.308 37 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 37 A C 1.862 179.432 177.584 -0.023 0.000 1.216 37 A CA -0.250 51.776 52.037 -0.018 0.000 0.864 37 A CB -0.040 18.940 19.000 -0.034 0.000 0.902 37 A HN 0.201 nan 8.150 nan 0.000 0.499 38 E N 0.591 120.779 120.200 -0.020 0.000 2.110 38 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 38 E C 0.856 177.447 176.600 -0.015 0.000 0.988 38 E CA 1.179 57.566 56.400 -0.021 0.000 0.804 38 E CB -0.084 29.606 29.700 -0.017 0.000 0.745 38 E HN 0.539 nan 8.360 nan 0.000 0.458 39 D N 0.987 121.382 120.400 -0.008 0.000 2.123 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 39 D C 2.201 178.501 176.300 0.001 0.000 0.992 39 D CA 1.307 55.305 54.000 -0.003 0.000 0.833 39 D CB -0.313 40.487 40.800 0.000 0.000 0.954 39 D HN 0.375 nan 8.370 nan 0.000 0.455 40 I N -1.382 119.188 120.570 0.001 0.000 2.226 40 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 40 I C 2.424 178.551 176.117 0.017 0.000 1.100 40 I CA 1.079 62.385 61.300 0.010 0.000 1.374 40 I CB -0.622 37.383 38.000 0.008 0.000 1.057 40 I HN -0.082 nan 8.210 nan 0.000 0.413 41 L N 1.566 122.789 121.223 -0.001 0.000 2.093 41 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 41 L C 2.875 179.738 176.870 -0.011 0.000 1.085 41 L CA 1.463 56.297 54.840 -0.010 0.000 0.755 41 L CB -1.010 41.023 42.059 -0.044 0.000 0.904 41 L HN 0.424 nan 8.230 nan 0.000 0.435 42 G N -0.279 108.515 108.800 -0.010 0.000 2.418 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 42 G C 1.413 176.319 174.900 0.010 0.000 1.158 42 G CA 0.565 45.660 45.100 -0.009 0.000 0.771 42 G HN 0.408 nan 8.290 nan 0.000 0.545 43 E N -0.305 119.908 120.200 0.021 0.000 2.107 43 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 43 E C 2.330 178.967 176.600 0.061 0.000 0.982 43 E CA 0.364 56.784 56.400 0.033 0.000 0.809 43 E CB -0.057 29.659 29.700 0.027 0.000 0.756 43 E HN 0.468 nan 8.360 nan 0.000 0.459 44 I N 1.164 121.787 120.570 0.088 0.000 2.353 44 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 44 I C 2.402 178.689 176.117 0.283 0.000 1.119 44 I CA 1.516 62.920 61.300 0.173 0.000 1.417 44 I CB 0.001 38.131 38.000 0.217 0.000 1.078 44 I HN 0.221 nan 8.210 nan 0.000 0.421 45 T N -3.077 111.566 114.554 0.148 0.000 2.925 45 T HA 0.309 4.659 4.350 -0.000 0.000 0.245 45 T C 1.521 176.251 174.700 0.051 0.000 1.025 45 T CA 0.847 62.978 62.100 0.053 0.000 1.149 45 T CB 0.526 69.266 68.868 -0.215 0.000 0.866 45 T HN 0.435 nan 8.240 nan 0.000 0.437 46 G N 1.252 110.063 108.800 0.019 0.000 2.699 46 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.198 46 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.198 46 G C 0.205 175.102 174.900 -0.006 0.000 1.033 46 G CA 0.111 45.220 45.100 0.016 0.000 0.728 46 G HN 0.952 nan 8.290 nan 0.000 0.484 47 Q N 0.227 120.011 119.800 -0.027 0.000 2.364 47 Q HA 0.800 5.140 4.340 -0.000 0.000 0.204 47 Q C 0.346 176.326 176.000 -0.033 0.000 1.002 47 Q CA -0.959 54.826 55.803 -0.030 0.000 1.012 47 Q CB 1.058 29.773 28.738 -0.039 0.000 1.188 47 Q HN 0.340 nan 8.270 nan 0.000 0.522 48 M N 2.399 121.980 119.600 -0.031 0.000 2.144 48 M HA 0.395 4.875 4.480 -0.000 0.000 0.356 48 M C -2.292 173.986 176.300 -0.037 0.000 1.217 48 M CA -1.931 53.352 55.300 -0.029 0.000 1.087 48 M CB 1.261 33.848 32.600 -0.021 0.000 1.609 48 M HN 0.578 nan 8.290 nan 0.000 0.467 49 P HA 0.405 nan 4.420 nan 0.000 0.278 49 P C -1.525 175.756 177.300 -0.030 0.000 1.266 49 P CA -0.460 62.616 63.100 -0.040 0.000 0.807 49 P CB 1.066 32.742 31.700 -0.040 0.000 1.094 50 V N -1.999 117.898 119.914 -0.028 0.000 2.735 50 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 50 V C 0.290 176.375 176.094 -0.016 0.000 1.061 50 V CA -1.262 61.025 62.300 -0.022 0.000 0.913 50 V CB 1.809 33.617 31.823 -0.025 0.000 1.005 50 V HN 0.371 nan 8.190 nan 0.000 0.428 51 R N 1.646 122.137 120.500 -0.015 0.000 2.774 51 R HA 0.514 4.854 4.340 -0.000 0.000 0.269 51 R C -0.100 176.196 176.300 -0.008 0.000 1.068 51 R CA 0.006 56.099 56.100 -0.011 0.000 1.180 51 R CB 0.287 30.579 30.300 -0.014 0.000 1.077 51 R HN 0.959 nan 8.270 nan 0.000 0.513 52 T N 1.323 115.875 114.554 -0.002 0.000 2.906 52 T HA 0.366 4.716 4.350 -0.000 0.000 0.302 52 T C -0.017 174.677 174.700 -0.011 0.000 1.002 52 T CA -0.936 61.163 62.100 -0.002 0.000 0.988 52 T CB 1.686 70.571 68.868 0.028 0.000 0.972 52 T HN 0.210 nan 8.240 nan 0.000 0.447 53 K N 1.528 121.917 120.400 -0.018 0.000 2.155 53 K HA 0.835 5.155 4.320 -0.000 0.000 0.237 53 K C 0.088 176.674 176.600 -0.023 0.000 1.040 53 K CA -0.842 55.432 56.287 -0.021 0.000 0.912 53 K CB 0.746 33.233 32.500 -0.022 0.000 1.137 53 K HN 0.694 nan 8.250 nan 0.000 0.498 54 A N 0.672 123.478 122.820 -0.024 0.000 2.485 54 A HA 0.605 4.925 4.320 -0.000 0.000 0.292 54 A C -1.309 176.262 177.584 -0.022 0.000 1.147 54 A CA -0.781 51.242 52.037 -0.023 0.000 0.750 54 A CB 1.327 20.313 19.000 -0.023 0.000 1.331 54 A HN 0.586 nan 8.150 nan 0.000 0.419 55 K N 0.369 120.757 120.400 -0.019 0.000 2.385 55 K HA 0.734 5.054 4.320 -0.000 0.000 0.248 55 K C -1.274 175.318 176.600 -0.013 0.000 0.955 55 K CA -0.794 55.483 56.287 -0.017 0.000 0.816 55 K CB 2.041 34.531 32.500 -0.016 0.000 1.250 55 K HN 0.777 nan 8.250 nan 0.000 0.434 56 R N 0.014 120.508 120.500 -0.011 0.000 1.094 56 R HA -0.107 4.233 4.340 -0.000 0.000 0.425 56 R C -0.991 175.305 176.300 -0.006 0.000 1.354 56 R CA 0.213 56.309 56.100 -0.007 0.000 1.170 56 R CB -1.193 29.104 30.300 -0.004 0.000 3.409 56 R HN 0.707 nan 8.270 nan 0.000 0.505 57 T N 2.969 117.522 114.554 -0.002 0.000 2.916 57 T HA 0.372 4.722 4.350 -0.000 0.000 0.303 57 T C 0.376 175.081 174.700 0.008 0.000 1.025 57 T CA -0.403 61.698 62.100 0.001 0.000 1.142 57 T CB 0.840 69.712 68.868 0.006 0.000 0.947 57 T HN 0.296 nan 8.240 nan 0.000 0.544 58 V N 2.110 122.031 119.914 0.012 0.000 2.715 58 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 58 V C 1.446 177.567 176.094 0.045 0.000 1.054 58 V CA -0.846 61.468 62.300 0.023 0.000 0.928 58 V CB 1.738 33.573 31.823 0.020 0.000 1.007 58 V HN 0.992 nan 8.190 nan 0.000 0.437 59 G N 1.403 110.232 108.800 0.048 0.000 2.509 59 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 59 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 59 G C 0.614 175.568 174.900 0.091 0.000 1.124 59 G CA 0.458 45.596 45.100 0.063 0.000 0.776 59 G HN 0.914 nan 8.290 nan 0.000 0.547 60 E N -0.136 120.118 120.200 0.090 0.000 2.346 60 E HA 0.188 4.538 4.350 -0.000 0.000 0.317 60 E C -0.079 176.637 176.600 0.194 0.000 1.404 60 E CA -1.172 55.301 56.400 0.120 0.000 1.534 60 E CB -1.007 28.747 29.700 0.089 0.000 1.309 60 E HN 0.294 nan 8.360 nan 0.000 0.499 61 F N 1.849 121.812 119.950 0.021 0.000 2.925 61 F HA -0.270 4.257 4.527 -0.000 0.000 0.239 61 F C -0.662 175.154 175.800 0.027 0.000 1.009 61 F CA 0.456 58.467 58.000 0.019 0.000 0.847 61 F CB -0.163 38.845 39.000 0.014 0.000 0.719 61 F HN 0.381 nan 8.300 nan 0.000 0.826 62 D N 2.175 122.557 120.400 -0.031 0.000 2.613 62 D HA 0.193 4.833 4.640 -0.000 0.000 0.312 62 D C 1.028 177.284 176.300 -0.074 0.000 1.202 62 D CA 0.024 53.956 54.000 -0.114 0.000 0.825 62 D CB -0.135 40.642 40.800 -0.040 0.000 1.113 62 D HN 0.522 nan 8.370 nan 0.000 0.502 63 I N -1.504 119.006 120.570 -0.099 0.000 2.400 63 I HA 0.197 4.367 4.170 -0.000 0.000 0.248 63 I C 1.311 177.396 176.117 -0.053 0.000 1.109 63 I CA -0.038 61.239 61.300 -0.039 0.000 1.425 63 I CB -0.017 37.984 38.000 0.001 0.000 1.094 63 I HN -0.132 nan 8.210 nan 0.000 0.425 64 R N 2.820 123.266 120.500 -0.091 0.000 2.446 64 R HA -0.046 4.294 4.340 -0.000 0.000 0.325 64 R C 1.204 177.470 176.300 -0.056 0.000 0.997 64 R CA 0.240 56.297 56.100 -0.071 0.000 1.010 64 R CB 0.450 30.694 30.300 -0.093 0.000 0.946 64 R HN 0.479 nan 8.270 nan 0.000 0.422 65 E N 3.136 123.313 120.200 -0.037 0.000 1.999 65 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 65 E C 0.357 176.939 176.600 -0.030 0.000 0.995 65 E CA 1.080 57.462 56.400 -0.029 0.000 0.825 65 E CB -0.185 29.503 29.700 -0.021 0.000 0.777 65 E HN 0.776 nan 8.360 nan 0.000 0.459 66 G N 2.136 110.920 108.800 -0.027 0.000 2.605 66 G HA2 0.173 4.133 3.960 -0.000 0.000 0.301 66 G HA3 0.173 4.133 3.960 -0.000 0.000 0.301 66 G C -1.078 173.805 174.900 -0.028 0.000 0.881 66 G CA 0.155 45.240 45.100 -0.025 0.000 1.553 66 G HN 0.405 nan 8.290 nan 0.000 0.483 67 D N 1.326 121.708 120.400 -0.031 0.000 2.706 67 D HA 0.297 4.937 4.640 -0.000 0.000 0.225 67 D C -3.291 172.992 176.300 -0.029 0.000 1.241 67 D CA -1.911 52.069 54.000 -0.032 0.000 0.784 67 D CB 0.921 41.694 40.800 -0.046 0.000 1.521 67 D HN 0.020 nan 8.370 nan 0.000 0.461 68 P HA 0.229 nan 4.420 nan 0.000 0.265 68 P C 0.175 177.460 177.300 -0.026 0.000 1.187 68 P CA 0.120 63.208 63.100 -0.020 0.000 0.766 68 P CB 0.756 32.447 31.700 -0.013 0.000 0.820 69 I N 0.324 120.874 120.570 -0.033 0.000 5.061 69 I HA 0.267 4.437 4.170 -0.000 0.000 0.336 69 I C 0.974 177.045 176.117 -0.075 0.000 1.247 69 I CA 0.256 61.522 61.300 -0.057 0.000 1.418 69 I CB 0.941 38.916 38.000 -0.041 0.000 1.467 69 I HN 0.528 nan 8.210 nan 0.000 0.510 70 G N 0.879 109.657 108.800 -0.037 0.000 2.578 70 G HA2 0.778 4.738 3.960 -0.000 0.000 0.302 70 G HA3 0.778 4.738 3.960 -0.000 0.000 0.302 70 G C -1.984 172.911 174.900 -0.009 0.000 1.243 70 G CA 0.231 45.305 45.100 -0.044 0.000 0.843 70 G HN 0.195 nan 8.290 nan 0.000 0.486 71 A N -0.783 122.039 122.820 0.003 0.000 2.602 71 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 71 A C -0.969 176.651 177.584 0.060 0.000 1.114 71 A CA 0.059 52.105 52.037 0.015 0.000 0.683 71 A CB 2.009 20.994 19.000 -0.025 0.000 1.281 71 A HN 1.533 nan 8.150 nan 0.000 0.416 72 K N -0.788 119.628 120.400 0.027 0.000 2.555 72 K HA 0.784 5.104 4.320 -0.000 0.000 0.279 72 K C -1.947 174.626 176.600 -0.044 0.000 0.986 72 K CA -0.831 55.468 56.287 0.019 0.000 0.880 72 K CB 2.095 34.607 32.500 0.019 0.000 1.474 72 K HN 0.704 nan 8.250 nan 0.000 0.433 73 V N 1.272 121.135 119.914 -0.084 0.000 2.532 73 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 73 V C -0.716 175.293 176.094 -0.143 0.000 1.036 73 V CA -0.700 61.530 62.300 -0.117 0.000 0.876 73 V CB 1.591 33.320 31.823 -0.157 0.000 1.012 73 V HN 0.940 nan 8.190 nan 0.000 0.432 74 T N 3.772 118.260 114.554 -0.110 0.000 2.747 74 T HA 0.699 5.049 4.350 -0.000 0.000 0.301 74 T C -0.382 174.255 174.700 -0.105 0.000 0.952 74 T CA -0.361 61.676 62.100 -0.106 0.000 0.983 74 T CB 0.280 69.103 68.868 -0.074 0.000 0.930 74 T HN 0.370 nan 8.240 nan 0.000 0.494 75 L N 3.831 124.976 121.223 -0.131 0.000 2.334 75 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 75 L C 0.799 177.635 176.870 -0.056 0.000 1.075 75 L CA -0.832 53.944 54.840 -0.107 0.000 0.804 75 L CB 1.134 43.098 42.059 -0.157 0.000 1.174 75 L HN 0.569 nan 8.230 nan 0.000 0.438 76 R N 2.044 122.526 120.500 -0.030 0.000 2.673 76 R HA 0.389 4.729 4.340 -0.000 0.000 0.281 76 R C -0.882 175.422 176.300 0.007 0.000 0.991 76 R CA -0.780 55.315 56.100 -0.008 0.000 0.896 76 R CB 2.107 32.403 30.300 -0.007 0.000 1.201 76 R HN 0.755 nan 8.270 nan 0.000 0.457 77 D N 0.858 121.270 120.400 0.020 0.000 3.775 77 D HA -0.255 4.385 4.640 -0.000 0.000 0.161 77 D C 0.757 177.079 176.300 0.036 0.000 1.031 77 D CA 1.486 55.503 54.000 0.028 0.000 1.081 77 D CB -0.163 40.649 40.800 0.020 0.000 0.557 77 D HN 0.712 nan 8.370 nan 0.000 0.607 78 E N 0.012 120.231 120.200 0.032 0.000 2.058 78 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 78 E C 2.185 178.812 176.600 0.046 0.000 0.997 78 E CA 1.449 57.870 56.400 0.035 0.000 0.801 78 E CB -0.168 29.548 29.700 0.027 0.000 0.746 78 E HN 0.339 nan 8.360 nan 0.000 0.450 79 M N 0.157 119.779 119.600 0.036 0.000 2.192 79 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 79 M C 2.319 178.659 176.300 0.066 0.000 1.071 79 M CA 1.335 56.658 55.300 0.039 0.000 1.082 79 M CB -1.017 31.585 32.600 0.004 0.000 1.373 79 M HN 0.124 nan 8.290 nan 0.000 0.408 80 A N -0.080 122.776 122.820 0.059 0.000 1.874 80 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 80 A C 2.103 179.781 177.584 0.158 0.000 1.189 80 A CA 1.132 53.223 52.037 0.090 0.000 0.615 80 A CB -0.453 18.580 19.000 0.055 0.000 0.830 80 A HN 0.520 nan 8.150 nan 0.000 0.443 81 E N 0.061 120.327 120.200 0.111 0.000 2.028 81 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 81 E C 1.894 178.538 176.600 0.073 0.000 0.988 81 E CA 1.299 57.752 56.400 0.089 0.000 0.799 81 E CB -0.249 29.484 29.700 0.055 0.000 0.755 81 E HN 0.683 nan 8.360 nan 0.000 0.447 82 E N -0.047 120.197 120.200 0.073 0.000 2.267 82 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 82 E C 1.696 178.350 176.600 0.089 0.000 0.998 82 E CA 0.742 57.175 56.400 0.055 0.000 0.830 82 E CB -0.102 29.631 29.700 0.056 0.000 0.751 82 E HN 0.213 nan 8.360 nan 0.000 0.491 83 F N 0.599 120.551 119.950 0.004 0.000 2.262 83 F HA 0.035 4.562 4.527 -0.000 0.000 0.292 83 F C 1.806 177.627 175.800 0.035 0.000 1.081 83 F CA 0.644 58.653 58.000 0.015 0.000 1.355 83 F CB 0.080 39.087 39.000 0.012 0.000 1.069 83 F HN -0.125 nan 8.300 nan 0.000 0.506 84 L N 0.153 121.459 121.223 0.138 0.000 2.201 84 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 84 L C 2.248 179.089 176.870 -0.048 0.000 1.105 84 L CA 1.112 55.999 54.840 0.078 0.000 0.775 84 L CB -0.714 41.449 42.059 0.173 0.000 0.913 84 L HN 0.250 nan 8.230 nan 0.000 0.440 85 Q N -0.673 119.077 119.800 -0.082 0.000 2.364 85 Q HA -0.158 4.182 4.340 -0.000 0.000 0.209 85 Q C 1.811 177.727 176.000 -0.140 0.000 0.977 85 Q CA 1.881 57.602 55.803 -0.137 0.000 0.885 85 Q CB 0.003 28.653 28.738 -0.146 0.000 0.941 85 Q HN 0.644 nan 8.270 nan 0.000 0.464 86 T N -4.523 109.922 114.554 -0.182 0.000 2.959 86 T HA 0.380 4.730 4.350 -0.000 0.000 0.254 86 T C 1.682 176.242 174.700 -0.233 0.000 1.003 86 T CA 0.262 62.246 62.100 -0.193 0.000 0.950 86 T CB 0.346 69.094 68.868 -0.200 0.000 1.090 86 T HN 0.152 nan 8.240 nan 0.000 0.503 87 A N 1.797 124.425 122.820 -0.320 0.000 1.878 87 A HA 0.402 4.722 4.320 -0.000 0.000 0.213 87 A C 2.212 179.807 177.584 0.019 0.000 1.192 87 A CA 0.528 52.443 52.037 -0.203 0.000 0.619 87 A CB -0.811 17.991 19.000 -0.329 0.000 0.837 87 A HN 0.408 nan 8.150 nan 0.000 0.446 88 L N -0.274 120.940 121.223 -0.015 0.000 2.012 88 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 88 L C -0.439 176.339 176.870 -0.153 0.000 1.073 88 L CA 1.673 56.431 54.840 -0.135 0.000 0.748 88 L CB -1.525 40.499 42.059 -0.057 0.000 0.891 88 L HN 0.238 nan 8.230 nan 0.000 0.431 89 P HA -0.186 nan 4.420 nan 0.000 0.216 89 P C 1.741 179.005 177.300 -0.061 0.000 1.150 89 P CA 1.315 64.376 63.100 -0.066 0.000 0.837 89 P CB 0.008 31.678 31.700 -0.050 0.000 0.786 90 L N -2.405 118.791 121.223 -0.046 0.000 2.549 90 L HA -0.000 4.340 4.340 -0.000 0.000 0.229 90 L C 1.103 177.973 176.870 0.001 0.000 1.158 90 L CA -0.008 54.827 54.840 -0.008 0.000 0.842 90 L CB -0.752 41.322 42.059 0.024 0.000 0.952 90 L HN -0.043 nan 8.230 nan 0.000 0.452 91 A N -0.035 122.736 122.820 -0.082 0.000 2.356 91 A HA 0.547 4.867 4.320 -0.000 0.000 0.323 91 A C -0.393 177.114 177.584 -0.128 0.000 1.119 91 A CA -0.521 51.445 52.037 -0.118 0.000 0.790 91 A CB 0.903 19.666 19.000 -0.396 0.000 1.273 91 A HN 0.190 nan 8.150 nan 0.000 0.452 92 E N 1.878 122.037 120.200 -0.068 0.000 2.267 92 E HA 0.316 4.666 4.350 -0.000 0.000 0.241 92 E C -0.989 175.587 176.600 -0.040 0.000 0.950 92 E CA -0.212 56.159 56.400 -0.048 0.000 0.776 92 E CB 0.740 30.433 29.700 -0.013 0.000 1.207 92 E HN 0.550 nan 8.360 nan 0.000 0.436 93 L N 2.103 123.278 121.223 -0.080 0.000 2.525 93 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 93 L C 0.548 177.437 176.870 0.033 0.000 1.218 93 L CA 0.106 54.923 54.840 -0.038 0.000 0.878 93 L CB 0.270 42.274 42.059 -0.093 0.000 1.127 93 L HN 0.470 nan 8.230 nan 0.000 0.492 94 A N 2.572 125.452 122.820 0.099 0.000 2.392 94 A HA 0.636 4.956 4.320 -0.000 0.000 0.283 94 A C 0.759 178.459 177.584 0.194 0.000 1.197 94 A CA -0.338 51.765 52.037 0.109 0.000 0.895 94 A CB 1.096 20.153 19.000 0.094 0.000 1.400 94 A HN 0.710 nan 8.150 nan 0.000 0.461 95 T N 0.464 115.094 114.554 0.126 0.000 2.814 95 T HA -0.061 4.289 4.350 -0.000 0.000 0.254 95 T C 2.172 176.998 174.700 0.210 0.000 1.037 95 T CA 1.880 64.047 62.100 0.111 0.000 1.143 95 T CB -0.508 68.371 68.868 0.018 0.000 0.866 95 T HN 0.961 nan 8.240 nan 0.000 0.431 96 S N 2.125 117.916 115.700 0.151 0.000 2.440 96 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 96 S C 1.781 176.491 174.600 0.184 0.000 1.010 96 S CA 0.858 59.144 58.200 0.144 0.000 0.972 96 S CB -0.683 62.574 63.200 0.095 0.000 0.774 96 S HN 0.505 nan 8.310 nan 0.000 0.501 97 Q N -0.011 119.923 119.800 0.223 0.000 2.557 97 Q HA 0.191 4.531 4.340 -0.000 0.000 0.217 97 Q C -0.857 175.204 176.000 0.101 0.000 0.978 97 Q CA 0.284 56.185 55.803 0.164 0.000 0.950 97 Q CB -0.150 28.675 28.738 0.145 0.000 0.991 97 Q HN 0.586 nan 8.270 nan 0.000 0.533 98 F N 0.446 120.466 119.950 0.117 0.000 2.443 98 F HA 0.185 4.712 4.527 -0.000 0.000 0.335 98 F C 0.602 176.464 175.800 0.102 0.000 1.104 98 F CA -1.406 56.673 58.000 0.132 0.000 1.013 98 F CB 1.067 40.113 39.000 0.076 0.000 1.136 98 F HN -0.155 nan 8.300 nan 0.000 0.470 99 D N 1.600 122.138 120.400 0.231 0.000 2.357 99 D HA 0.008 4.648 4.640 -0.000 0.000 0.242 99 D C 0.514 176.910 176.300 0.160 0.000 1.153 99 D CA 0.167 54.256 54.000 0.150 0.000 0.918 99 D CB 1.109 41.969 40.800 0.100 0.000 1.181 99 D HN 0.613 nan 8.370 nan 0.000 0.435 100 D N -0.043 120.420 120.400 0.106 0.000 2.219 100 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 100 D C 1.562 177.912 176.300 0.082 0.000 0.970 100 D CA 1.141 55.193 54.000 0.087 0.000 0.851 100 D CB 0.251 41.088 40.800 0.062 0.000 0.943 100 D HN 0.342 nan 8.370 nan 0.000 0.488 101 T N -1.218 113.385 114.554 0.082 0.000 2.851 101 T HA 0.159 4.509 4.350 -0.000 0.000 0.262 101 T C 1.707 176.456 174.700 0.081 0.000 1.043 101 T CA 1.171 63.311 62.100 0.067 0.000 1.140 101 T CB 0.101 69.000 68.868 0.050 0.000 0.872 101 T HN 0.336 nan 8.240 nan 0.000 0.446 102 G N 1.156 110.039 108.800 0.138 0.000 2.215 102 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.187 102 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.187 102 G C -0.384 174.678 174.900 0.271 0.000 1.039 102 G CA -0.731 44.495 45.100 0.210 0.000 0.771 102 G HN 0.482 nan 8.290 nan 0.000 0.507 103 N N -0.393 118.426 118.700 0.199 0.000 2.485 103 N HA 0.878 5.618 4.740 -0.000 0.000 0.280 103 N C -0.588 174.989 175.510 0.111 0.000 1.205 103 N CA -0.598 52.532 53.050 0.134 0.000 0.959 103 N CB 1.243 39.732 38.487 0.004 0.000 1.206 103 N HN 0.486 nan 8.380 nan 0.000 0.545 104 F N -2.492 117.321 119.950 -0.228 0.000 2.650 104 F HA 0.660 5.187 4.527 -0.000 0.000 0.310 104 F C -0.998 174.721 175.800 -0.135 0.000 1.112 104 F CA -0.927 56.848 58.000 -0.375 0.000 0.986 104 F CB 1.405 39.799 39.000 -1.010 0.000 1.285 104 F HN 0.316 nan 8.300 nan 0.000 0.440 105 S N 3.023 118.691 115.700 -0.053 0.000 2.542 105 S HA 0.911 5.381 4.470 -0.000 0.000 0.293 105 S C -1.226 173.458 174.600 0.141 0.000 1.089 105 S CA -0.525 57.616 58.200 -0.099 0.000 0.961 105 S CB 1.210 64.341 63.200 -0.114 0.000 1.062 105 S HN 0.959 nan 8.310 nan 0.000 0.483 106 F N 0.798 120.745 119.950 -0.006 0.000 2.711 106 F HA 0.888 5.415 4.527 -0.000 0.000 0.313 106 F C 0.135 175.957 175.800 0.037 0.000 1.141 106 F CA -0.178 57.850 58.000 0.046 0.000 0.941 106 F CB 0.578 39.640 39.000 0.104 0.000 1.349 106 F HN 1.087 nan 8.300 nan 0.000 0.464 129 D N 3.746 124.085 120.400 -0.103 0.000 2.255 129 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 129 D C -0.487 175.690 176.300 -0.205 0.000 1.078 129 D CA -0.032 53.898 54.000 -0.117 0.000 0.896 129 D CB 2.769 43.576 40.800 0.011 0.000 1.194 129 D HN 0.157 nan 8.370 nan 0.000 0.429 130 V N 2.413 122.063 119.914 -0.441 0.000 2.419 130 V HA 0.220 4.340 4.120 -0.000 0.000 0.287 130 V C -0.029 175.662 176.094 -0.672 0.000 1.017 130 V CA -0.611 61.347 62.300 -0.570 0.000 0.844 130 V CB 1.696 33.025 31.823 -0.823 0.000 1.011 130 V HN 0.480 nan 8.190 nan 0.000 0.429 131 T N 4.060 118.370 114.554 -0.406 0.000 2.824 131 T HA 0.650 4.999 4.350 -0.000 0.000 0.280 131 T C -0.273 174.198 174.700 -0.381 0.000 0.995 131 T CA -0.501 61.366 62.100 -0.388 0.000 1.009 131 T CB 1.976 70.690 68.868 -0.257 0.000 0.955 131 T HN 0.305 nan 8.240 nan 0.000 0.452 132 V N 3.761 123.347 119.914 -0.547 0.000 2.407 132 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 132 V C 0.193 176.120 176.094 -0.279 0.000 1.018 132 V CA -1.037 61.003 62.300 -0.434 0.000 0.842 132 V CB 1.316 32.764 31.823 -0.625 0.000 0.996 132 V HN 0.877 nan 8.190 nan 0.000 0.426 133 N N 5.413 124.021 118.700 -0.152 0.000 2.408 133 N HA 0.488 5.228 4.740 -0.000 0.000 0.257 133 N C -1.154 174.305 175.510 -0.084 0.000 1.064 133 N CA -0.410 52.572 53.050 -0.112 0.000 0.952 133 N CB 0.799 39.220 38.487 -0.110 0.000 1.093 133 N HN 0.576 nan 8.380 nan 0.000 0.490 134 L N 3.311 124.499 121.223 -0.059 0.000 2.334 134 L HA 0.720 5.060 4.340 -0.000 0.000 0.273 134 L C -0.305 176.451 176.870 -0.190 0.000 1.013 134 L CA -0.780 54.019 54.840 -0.069 0.000 0.816 134 L CB 1.931 44.033 42.059 0.072 0.000 1.278 134 L HN 0.268 nan 8.230 nan 0.000 0.431 135 V N 2.225 121.985 119.914 -0.258 0.000 3.278 135 V HA 0.382 4.502 4.120 -0.000 0.000 0.288 135 V C -1.003 174.942 176.094 -0.247 0.000 1.514 135 V CA -0.718 61.398 62.300 -0.306 0.000 1.051 135 V CB 2.862 34.326 31.823 -0.597 0.000 1.163 135 V HN 0.740 nan 8.190 nan 0.000 0.458 136 R N 3.029 123.417 120.500 -0.186 0.000 2.637 136 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 136 R C -1.831 174.472 176.300 0.005 0.000 1.089 136 R CA -1.040 54.973 56.100 -0.145 0.000 1.177 136 R CB 0.276 30.394 30.300 -0.303 0.000 1.091 136 R HN 0.536 nan 8.270 nan 0.000 0.540 137 P HA -0.240 nan 4.420 nan 0.000 0.208 137 P C 0.629 178.006 177.300 0.129 0.000 0.999 137 P CA 1.521 64.663 63.100 0.069 0.000 0.988 137 P CB -0.206 31.530 31.700 0.059 0.000 0.745 138 G N -1.826 107.069 108.800 0.160 0.000 3.180 138 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.246 138 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.246 138 G C 0.512 175.504 174.900 0.153 0.000 0.939 138 G CA -0.115 45.052 45.100 0.111 0.000 1.920 138 G HN 0.239 nan 8.290 nan 0.000 0.612 139 Y N 0.697 121.022 120.300 0.042 0.000 2.457 139 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 139 Y C 2.548 178.456 175.900 0.012 0.000 1.125 139 Y CA 0.541 58.662 58.100 0.034 0.000 1.254 139 Y CB 0.031 38.505 38.460 0.023 0.000 1.012 139 Y HN 0.402 nan 8.280 nan 0.000 0.555 140 R N -0.310 120.187 120.500 -0.005 0.000 2.139 140 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 140 R C 1.716 177.935 176.300 -0.136 0.000 1.145 140 R CA 1.705 57.758 56.100 -0.078 0.000 0.976 140 R CB -0.506 29.783 30.300 -0.017 0.000 0.866 140 R HN 0.294 nan 8.270 nan 0.000 0.449 141 V N 0.910 120.754 119.914 -0.116 0.000 2.380 141 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 141 V C 2.316 178.319 176.094 -0.152 0.000 1.063 141 V CA 2.105 64.339 62.300 -0.110 0.000 1.055 141 V CB -0.676 31.096 31.823 -0.084 0.000 0.657 141 V HN 0.589 nan 8.190 nan 0.000 0.455 142 A N -1.757 120.907 122.820 -0.261 0.000 2.238 142 A HA 0.088 4.408 4.320 -0.000 0.000 0.210 142 A C 2.047 179.462 177.584 -0.283 0.000 1.179 142 A CA 0.350 52.222 52.037 -0.275 0.000 0.827 142 A CB -0.022 18.773 19.000 -0.342 0.000 0.856 142 A HN 0.347 nan 8.150 nan 0.000 0.488 143 K N 0.351 120.572 120.400 -0.299 0.000 2.354 143 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 143 K C 0.897 177.430 176.600 -0.112 0.000 1.045 143 K CA 0.134 56.301 56.287 -0.200 0.000 1.026 143 K CB 0.166 32.549 32.500 -0.195 0.000 0.866 143 K HN 0.773 nan 8.250 nan 0.000 0.530 144 R N 0.764 121.203 120.500 -0.102 0.000 2.652 144 R HA 0.148 4.488 4.340 -0.000 0.000 0.271 144 R C 0.005 176.272 176.300 -0.056 0.000 1.129 144 R CA -0.169 55.892 56.100 -0.065 0.000 1.200 144 R CB 0.370 30.636 30.300 -0.057 0.000 1.146 144 R HN -0.283 nan 8.270 nan 0.000 0.581 145 D N 0.231 120.606 120.400 -0.041 0.000 2.232 145 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 145 D C -0.187 176.094 176.300 -0.033 0.000 0.982 145 D CA 1.181 55.160 54.000 -0.035 0.000 0.892 145 D CB -0.025 40.759 40.800 -0.027 0.000 1.040 145 D HN 0.412 nan 8.370 nan 0.000 0.463 146 K N 0.970 121.352 120.400 -0.029 0.000 2.379 146 K HA 0.446 4.766 4.320 -0.000 0.000 0.284 146 K C 0.394 176.976 176.600 -0.030 0.000 1.044 146 K CA 0.333 56.605 56.287 -0.026 0.000 0.974 146 K CB 0.897 33.384 32.500 -0.022 0.000 0.962 146 K HN 0.135 nan 8.250 nan 0.000 0.474 147 A N 1.839 124.643 122.820 -0.028 0.000 2.783 147 A HA -0.215 4.105 4.320 -0.000 0.000 0.292 147 A C 0.554 178.116 177.584 -0.037 0.000 1.495 147 A CA 0.887 52.907 52.037 -0.029 0.000 0.787 147 A CB -2.536 16.448 19.000 -0.026 0.000 1.017 147 A HN 0.858 nan 8.150 nan 0.000 0.516 148 S N -1.361 114.313 115.700 -0.042 0.000 2.573 148 S HA 0.603 5.073 4.470 -0.000 0.000 0.277 148 S C 0.082 174.651 174.600 -0.052 0.000 1.346 148 S CA 0.354 58.520 58.200 -0.056 0.000 1.034 148 S CB 1.252 64.415 63.200 -0.063 0.000 0.879 148 S HN 0.985 nan 8.310 nan 0.000 0.528 149 R N 0.312 120.774 120.500 -0.062 0.000 2.668 149 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 149 R C -0.837 175.429 176.300 -0.056 0.000 1.019 149 R CA -0.291 55.779 56.100 -0.049 0.000 0.894 149 R CB 2.118 32.392 30.300 -0.043 0.000 1.228 149 R HN 0.805 nan 8.270 nan 0.000 0.460 150 S N 3.379 119.058 115.700 -0.035 0.000 2.548 150 S HA 0.330 4.800 4.470 -0.000 0.000 0.277 150 S C 0.252 174.852 174.600 -0.001 0.000 1.315 150 S CA -0.581 57.605 58.200 -0.023 0.000 1.050 150 S CB 0.211 63.409 63.200 -0.004 0.000 0.918 150 S HN 0.394 nan 8.310 nan 0.000 0.497 151 I N 6.491 127.076 120.570 0.025 0.000 2.668 151 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 151 I C -1.864 174.306 176.117 0.089 0.000 1.168 151 I CA -2.112 59.235 61.300 0.079 0.000 1.424 151 I CB -0.446 37.667 38.000 0.187 0.000 1.377 151 I HN 0.462 nan 8.210 nan 0.000 0.560 152 P HA 0.031 nan 4.420 nan 0.000 0.266 152 P C 1.161 178.523 177.300 0.103 0.000 1.195 152 P CA 0.078 63.224 63.100 0.076 0.000 0.768 152 P CB 0.406 32.144 31.700 0.063 0.000 0.838 153 T N 0.538 115.137 114.554 0.076 0.000 2.737 153 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 153 T C 1.253 175.999 174.700 0.076 0.000 1.040 153 T CA 1.413 63.555 62.100 0.070 0.000 1.142 153 T CB -0.578 68.320 68.868 0.050 0.000 0.861 153 T HN 0.252 nan 8.240 nan 0.000 0.456 154 K N 0.412 120.864 120.400 0.086 0.000 2.147 154 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 154 K C 2.104 178.774 176.600 0.116 0.000 1.049 154 K CA 1.291 57.631 56.287 0.089 0.000 0.936 154 K CB -0.504 32.051 32.500 0.091 0.000 0.722 154 K HN 0.571 nan 8.250 nan 0.000 0.446 155 H N 0.059 119.154 119.070 0.041 0.000 2.575 155 H HA 0.220 4.776 4.556 -0.000 0.000 0.267 155 H C -0.190 175.164 175.328 0.044 0.000 0.966 155 H CA -0.118 55.956 56.048 0.043 0.000 1.165 155 H CB 0.450 30.240 29.762 0.048 0.000 1.433 155 H HN -0.130 nan 8.280 nan 0.000 0.544 156 R N 0.960 121.510 120.500 0.083 0.000 2.543 156 R HA 0.060 4.400 4.340 -0.000 0.000 0.277 156 R C -0.127 176.163 176.300 -0.017 0.000 1.074 156 R CA -0.511 55.618 56.100 0.049 0.000 1.076 156 R CB 0.733 31.074 30.300 0.068 0.000 0.993 156 R HN 0.187 nan 8.270 nan 0.000 0.459 157 L N 2.429 123.629 121.223 -0.038 0.000 2.473 157 L HA 0.023 4.363 4.340 -0.000 0.000 0.265 157 L C -0.205 176.666 176.870 0.001 0.000 1.243 157 L CA 0.674 55.487 54.840 -0.045 0.000 0.822 157 L CB 0.351 42.377 42.059 -0.055 0.000 1.101 157 L HN 0.589 nan 8.230 nan 0.000 0.507 158 N N 0.905 119.611 118.700 0.009 0.000 2.312 158 N HA 0.491 5.231 4.740 -0.000 0.000 0.296 158 N C -2.286 173.249 175.510 0.042 0.000 1.193 158 N CA -1.136 51.928 53.050 0.024 0.000 0.773 158 N CB 1.273 39.763 38.487 0.005 0.000 1.435 158 N HN 0.270 nan 8.380 nan 0.000 0.484 159 P HA -0.130 nan 4.420 nan 0.000 0.215 159 P C 0.716 177.939 177.300 -0.129 0.000 1.157 159 P CA 1.478 64.594 63.100 0.028 0.000 0.863 159 P CB 0.170 31.888 31.700 0.030 0.000 0.787 160 A N -0.039 122.722 122.820 -0.099 0.000 1.858 160 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 160 A C 1.946 179.477 177.584 -0.089 0.000 1.190 160 A CA 2.394 54.359 52.037 -0.120 0.000 0.617 160 A CB -1.737 17.221 19.000 -0.069 0.000 0.827 160 A HN 0.110 nan 8.150 nan 0.000 0.443 161 D N -0.446 119.933 120.400 -0.035 0.000 2.263 161 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 161 D C 2.038 178.362 176.300 0.040 0.000 0.971 161 D CA 1.176 55.175 54.000 -0.001 0.000 0.867 161 D CB -0.049 40.748 40.800 -0.004 0.000 0.929 161 D HN 0.476 nan 8.370 nan 0.000 0.492 162 A N -0.120 122.724 122.820 0.040 0.000 1.855 162 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 162 A C 2.337 179.982 177.584 0.102 0.000 1.195 162 A CA 0.711 52.841 52.037 0.156 0.000 0.610 162 A CB -0.689 18.483 19.000 0.286 0.000 0.837 162 A HN 0.108 nan 8.150 nan 0.000 0.444 163 V N 0.396 120.188 119.914 -0.202 0.000 2.282 163 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 163 V C 3.060 179.083 176.094 -0.119 0.000 1.057 163 V CA 2.129 64.228 62.300 -0.336 0.000 1.032 163 V CB -1.474 30.043 31.823 -0.510 0.000 0.645 163 V HN 0.616 nan 8.190 nan 0.000 0.447 164 A N -0.074 122.708 122.820 -0.062 0.000 1.859 164 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 164 A C 2.136 179.746 177.584 0.043 0.000 1.198 164 A CA 2.352 54.382 52.037 -0.011 0.000 0.629 164 A CB -0.857 18.149 19.000 0.011 0.000 0.830 164 A HN 0.554 nan 8.150 nan 0.000 0.446 165 F N 0.776 120.714 119.950 -0.020 0.000 2.095 165 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 165 F C 1.967 177.784 175.800 0.028 0.000 1.104 165 F CA 1.947 59.953 58.000 0.010 0.000 1.232 165 F CB -0.347 38.669 39.000 0.025 0.000 0.987 165 F HN 0.211 nan 8.300 nan 0.000 0.475 166 I N 0.331 120.867 120.570 -0.058 0.000 2.142 166 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 166 I C 2.491 178.510 176.117 -0.162 0.000 1.078 166 I CA 1.905 63.117 61.300 -0.146 0.000 1.343 166 I CB -0.861 37.149 38.000 0.016 0.000 1.046 166 I HN 0.203 nan 8.210 nan 0.000 0.405 167 E N 0.548 120.681 120.200 -0.111 0.000 2.171 167 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 167 E C 1.788 178.326 176.600 -0.103 0.000 0.997 167 E CA 1.200 57.540 56.400 -0.100 0.000 0.810 167 E CB -0.004 29.637 29.700 -0.098 0.000 0.738 167 E HN 0.267 nan 8.360 nan 0.000 0.467 168 S N -0.254 115.368 115.700 -0.129 0.000 2.906 168 S HA 0.017 4.487 4.470 -0.000 0.000 0.234 168 S C -0.542 173.982 174.600 -0.127 0.000 0.973 168 S CA 0.267 58.394 58.200 -0.122 0.000 1.036 168 S CB -0.096 63.042 63.200 -0.104 0.000 0.798 168 S HN 0.131 nan 8.310 nan 0.000 0.498 169 T N 1.948 116.452 114.554 -0.084 0.000 3.477 169 T HA 0.236 4.586 4.350 -0.000 0.000 0.277 169 T C -1.485 173.386 174.700 0.285 0.000 1.090 169 T CA -0.497 61.655 62.100 0.087 0.000 1.635 169 T CB -0.211 68.596 68.868 -0.103 0.000 0.817 169 T HN 0.265 nan 8.240 nan 0.000 0.609 170 Y N 1.052 121.294 120.300 -0.096 0.000 3.038 170 Y HA -0.169 4.381 4.550 -0.000 0.000 0.176 170 Y C 0.398 176.250 175.900 -0.079 0.000 1.628 170 Y CA 0.563 58.618 58.100 -0.076 0.000 1.020 170 Y CB -2.197 36.225 38.460 -0.063 0.000 1.423 170 Y HN 0.940 nan 8.280 nan 0.000 0.418 171 D N -3.301 117.109 120.400 0.017 0.000 2.871 171 D HA 0.697 5.337 4.640 -0.000 0.000 0.330 171 D C -1.505 174.764 176.300 -0.051 0.000 1.364 171 D CA -0.937 53.049 54.000 -0.022 0.000 0.759 171 D CB 1.049 41.826 40.800 -0.038 0.000 1.325 171 D HN 0.031 nan 8.370 nan 0.000 0.452 172 V N -0.159 119.721 119.914 -0.058 0.000 2.962 172 V HA 0.576 4.696 4.120 -0.000 0.000 0.313 172 V C 0.202 176.257 176.094 -0.065 0.000 1.099 172 V CA -0.765 61.499 62.300 -0.060 0.000 0.971 172 V CB 1.392 33.185 31.823 -0.050 0.000 1.028 172 V HN 0.847 nan 8.190 nan 0.000 0.430 173 E N 1.948 122.105 120.200 -0.071 0.000 4.111 173 E HA 0.689 5.039 4.350 -0.000 0.000 0.312 173 E C -0.280 176.290 176.600 -0.050 0.000 1.208 173 E CA -0.617 55.737 56.400 -0.077 0.000 1.785 173 E CB 0.603 30.232 29.700 -0.119 0.000 1.660 173 E HN 0.397 nan 8.360 nan 0.000 0.734 174 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 -0.028 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556