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 1laj_1_C DATA FIRST_RESID 34 DATA SEQUENCE ALTQQVNRLA NIASSSAPSL QHPTFIASKK cRAGYTYTSL DVRPTRTEKD DATA SEQUENCE KSFGQRLIIP VPVSEYPKKK VScVQVRLNP SPKFNSTIWV SLRRLDETTL DATA SEQUENCE LTSENVFKLF TDGLAVLIYQ HVPTGIQPNN KITFDMSNVG AEIGDMGKYA DATA SEQUENCE LIVYSKDDVL EADEMVIHID IEHQRIPSAS TLPV 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.582 177.584 -0.004 0.000 1.274 34 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 34 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 35 L N 1.569 122.789 121.223 -0.004 0.000 2.324 35 L HA 0.524 4.864 4.340 0.000 0.000 0.274 35 L C 0.111 176.979 176.870 -0.005 0.000 1.012 35 L CA -0.011 54.826 54.840 -0.004 0.000 0.859 35 L CB 1.846 43.903 42.059 -0.004 0.000 1.224 35 L HN 0.679 nan 8.230 nan 0.000 0.429 36 T N 2.217 116.768 114.554 -0.005 0.000 3.400 36 T HA 0.268 4.618 4.350 0.000 0.000 0.362 36 T C 0.580 175.276 174.700 -0.006 0.000 1.823 36 T CA -0.172 61.925 62.100 -0.006 0.000 1.374 36 T CB 0.096 68.961 68.868 -0.006 0.000 1.130 36 T HN 0.604 nan 8.240 nan 0.000 0.744 37 Q N 0.094 119.890 119.800 -0.006 0.000 2.113 37 Q HA 0.221 4.561 4.340 0.000 0.000 0.225 37 Q C 1.253 177.249 176.000 -0.007 0.000 0.786 37 Q CA -0.092 55.707 55.803 -0.007 0.000 0.989 37 Q CB 0.706 29.440 28.738 -0.007 0.000 1.174 37 Q HN 0.314 nan 8.270 nan 0.000 0.470 38 Q N -0.238 119.558 119.800 -0.006 0.000 2.404 38 Q HA 0.070 4.410 4.340 0.000 0.000 0.262 38 Q C 1.925 177.921 176.000 -0.006 0.000 0.846 38 Q CA 0.640 56.440 55.803 -0.006 0.000 0.978 38 Q CB 0.569 29.303 28.738 -0.006 0.000 1.156 38 Q HN 0.183 nan 8.270 nan 0.000 0.548 39 V N 0.413 120.324 119.914 -0.006 0.000 2.233 39 V HA -0.320 3.800 4.120 0.000 0.000 0.247 39 V C 1.631 177.722 176.094 -0.006 0.000 1.050 39 V CA 2.321 64.618 62.300 -0.005 0.000 1.010 39 V CB -1.053 30.767 31.823 -0.005 0.000 0.637 39 V HN 0.276 nan 8.190 nan 0.000 0.444 40 N N 0.376 119.072 118.700 -0.007 0.000 2.060 40 N HA -0.267 4.473 4.740 0.000 0.000 0.195 40 N C 2.048 177.554 175.510 -0.008 0.000 1.028 40 N CA 2.170 55.216 53.050 -0.007 0.000 0.861 40 N CB -0.299 38.183 38.487 -0.009 0.000 1.029 40 N HN 0.550 nan 8.380 nan 0.000 0.428 41 R N 0.548 121.044 120.500 -0.008 0.000 2.070 41 R HA -0.067 4.273 4.340 0.000 0.000 0.233 41 R C 1.809 178.105 176.300 -0.007 0.000 1.137 41 R CA 1.119 57.214 56.100 -0.008 0.000 0.945 41 R CB -0.368 29.927 30.300 -0.008 0.000 0.845 41 R HN 0.129 nan 8.270 nan 0.000 0.430 42 L N 0.709 121.929 121.223 -0.006 0.000 2.042 42 L HA -0.105 4.235 4.340 0.000 0.000 0.210 42 L C 2.555 179.423 176.870 -0.004 0.000 1.076 42 L CA 2.111 56.948 54.840 -0.005 0.000 0.749 42 L CB -1.635 40.421 42.059 -0.005 0.000 0.893 42 L HN 0.464 nan 8.230 nan 0.000 0.432 43 A N 0.675 123.493 122.820 -0.004 0.000 1.883 43 A HA -0.290 4.030 4.320 0.000 0.000 0.217 43 A C 2.084 179.666 177.584 -0.004 0.000 1.186 43 A CA 2.125 54.160 52.037 -0.004 0.000 0.624 43 A CB -0.941 18.056 19.000 -0.005 0.000 0.822 43 A HN 0.629 nan 8.150 nan 0.000 0.444 44 N N -0.738 117.959 118.700 -0.005 0.000 2.244 44 N HA -0.109 4.631 4.740 0.000 0.000 0.183 44 N C 1.509 177.017 175.510 -0.003 0.000 1.016 44 N CA 1.464 54.511 53.050 -0.005 0.000 0.866 44 N CB -0.171 38.312 38.487 -0.007 0.000 0.980 44 N HN 0.326 nan 8.380 nan 0.000 0.430 45 I N 1.069 121.637 120.570 -0.004 0.000 2.252 45 I HA -0.091 4.079 4.170 0.000 0.000 0.245 45 I C 2.468 178.585 176.117 -0.001 0.000 1.102 45 I CA 1.076 62.374 61.300 -0.003 0.000 1.385 45 I CB -1.618 36.379 38.000 -0.005 0.000 1.064 45 I HN 0.337 nan 8.210 nan 0.000 0.414 46 A N -0.013 122.807 122.820 -0.001 0.000 1.883 46 A HA -0.227 4.093 4.320 0.000 0.000 0.217 46 A C 2.570 180.156 177.584 0.004 0.000 1.186 46 A CA 2.236 54.273 52.037 0.001 0.000 0.624 46 A CB -0.872 18.128 19.000 0.000 0.000 0.822 46 A HN 0.405 nan 8.150 nan 0.000 0.444 47 S N -0.270 115.432 115.700 0.004 0.000 2.472 47 S HA -0.198 4.272 4.470 0.000 0.000 0.213 47 S C 2.392 176.999 174.600 0.012 0.000 1.064 47 S CA 2.514 60.718 58.200 0.007 0.000 1.144 47 S CB -0.711 62.491 63.200 0.004 0.000 1.085 47 S HN 1.089 nan 8.310 nan 0.000 0.405 48 S N 0.501 116.208 115.700 0.011 0.000 2.455 48 S HA -0.145 4.325 4.470 0.000 0.000 0.252 48 S C 1.065 175.678 174.600 0.022 0.000 1.075 48 S CA 1.739 59.949 58.200 0.017 0.000 1.038 48 S CB -0.712 62.493 63.200 0.009 0.000 0.835 48 S HN 0.332 nan 8.310 nan 0.000 0.482 49 S N 1.880 117.590 115.700 0.016 0.000 3.208 49 S HA 0.755 5.225 4.470 0.000 0.000 0.195 49 S C -0.199 174.412 174.600 0.018 0.000 1.394 49 S CA -0.004 58.206 58.200 0.016 0.000 1.127 49 S CB 0.234 63.439 63.200 0.009 0.000 1.282 49 S HN 0.843 nan 8.310 nan 0.000 0.513 50 A N 2.536 125.372 122.820 0.027 0.000 2.517 50 A HA 0.710 5.030 4.320 0.000 0.000 0.297 50 A C -2.907 174.700 177.584 0.039 0.000 1.050 50 A CA -1.335 50.718 52.037 0.027 0.000 0.694 50 A CB 1.061 20.074 19.000 0.021 0.000 1.277 50 A HN 0.235 nan 8.150 nan 0.000 0.400 51 P HA 0.301 nan 4.420 nan 0.000 0.208 51 P C 0.520 177.845 177.300 0.042 0.000 1.837 51 P CA 0.022 63.149 63.100 0.045 0.000 0.953 51 P CB 0.383 32.103 31.700 0.034 0.000 1.870 52 S N 0.663 116.389 115.700 0.042 0.000 2.138 52 S HA 0.063 4.533 4.470 0.000 0.000 0.186 52 S C 0.559 175.178 174.600 0.033 0.000 1.409 52 S CA 0.507 58.725 58.200 0.031 0.000 2.447 52 S CB -0.418 62.796 63.200 0.023 0.000 0.289 52 S HN 0.396 nan 8.310 nan 0.000 0.349 53 L N 0.824 122.062 121.223 0.025 0.000 2.371 53 L HA 0.512 4.852 4.340 0.000 0.000 0.262 53 L C -1.168 175.711 176.870 0.014 0.000 1.006 53 L CA -0.231 54.623 54.840 0.023 0.000 0.818 53 L CB 1.556 43.621 42.059 0.010 0.000 1.354 53 L HN 0.460 nan 8.230 nan 0.000 0.415 54 Q N 4.638 124.455 119.800 0.028 0.000 2.407 54 Q HA -0.166 4.174 4.340 0.000 0.000 0.323 54 Q C -1.413 174.630 176.000 0.072 0.000 1.421 54 Q CA 1.243 57.056 55.803 0.017 0.000 0.799 54 Q CB -1.403 27.308 28.738 -0.044 0.000 1.073 54 Q HN 1.036 nan 8.270 nan 0.000 0.345 55 H N -0.518 118.569 119.070 0.028 0.000 2.930 55 H HA 0.147 4.703 4.556 0.000 0.000 0.278 55 H C -2.020 173.324 175.328 0.027 0.000 1.185 55 H CA -0.577 55.498 56.048 0.045 0.000 1.662 55 H CB 0.954 30.756 29.762 0.068 0.000 2.032 55 H HN 0.341 nan 8.280 nan 0.000 0.496 56 P HA 0.127 nan 4.420 nan 0.000 0.329 56 P C 0.036 177.290 177.300 -0.077 0.000 1.319 56 P CA -0.376 62.669 63.100 -0.092 0.000 0.742 56 P CB 0.207 31.743 31.700 -0.274 0.000 1.564 57 T N -0.663 113.834 114.554 -0.096 0.000 3.624 57 T HA 0.239 4.589 4.350 0.000 0.000 0.231 57 T C -0.219 174.554 174.700 0.122 0.000 0.865 57 T CA 0.046 62.151 62.100 0.009 0.000 0.926 57 T CB -1.188 67.697 68.868 0.027 0.000 1.189 57 T HN 0.089 nan 8.240 nan 0.000 0.640 58 F N 2.636 122.511 119.950 -0.126 0.000 2.411 58 F HA 0.514 5.041 4.527 0.000 0.000 0.352 58 F C 0.885 176.567 175.800 -0.196 0.000 1.123 58 F CA -3.151 54.739 58.000 -0.183 0.000 1.044 58 F CB 0.493 39.286 39.000 -0.345 0.000 1.135 58 F HN 0.169 nan 8.300 nan 0.000 0.461 59 I N 1.767 122.381 120.570 0.073 0.000 3.434 59 I HA 0.347 4.517 4.170 0.000 0.000 0.212 59 I C 0.788 176.915 176.117 0.017 0.000 1.348 59 I CA -0.589 60.731 61.300 0.033 0.000 0.948 59 I CB -0.248 37.765 38.000 0.022 0.000 1.607 59 I HN 0.520 nan 8.210 nan 0.000 0.907 60 A N 0.745 123.592 122.820 0.045 0.000 2.621 60 A HA 0.767 5.087 4.320 0.000 0.000 0.267 60 A C 0.056 177.648 177.584 0.014 0.000 1.506 60 A CA -0.033 52.048 52.037 0.073 0.000 0.873 60 A CB 0.901 19.942 19.000 0.067 0.000 1.577 60 A HN 0.790 nan 8.150 nan 0.000 0.536 61 S N -2.297 113.408 115.700 0.009 0.000 2.614 61 S HA 0.491 4.961 4.470 0.000 0.000 0.280 61 S C -1.070 173.511 174.600 -0.032 0.000 1.111 61 S CA -0.676 57.506 58.200 -0.030 0.000 0.847 61 S CB 0.983 64.147 63.200 -0.061 0.000 1.079 61 S HN 0.723 nan 8.310 nan 0.000 0.452 62 K N 1.216 121.588 120.400 -0.046 0.000 1.761 62 K HA 0.622 4.942 4.320 0.000 0.000 0.275 62 K C -1.073 175.491 176.600 -0.061 0.000 0.950 62 K CA -0.527 55.734 56.287 -0.043 0.000 0.951 62 K CB 0.721 33.202 32.500 -0.031 0.000 2.864 62 K HN 0.766 nan 8.250 nan 0.000 1.032 63 K N -0.099 120.273 120.400 -0.046 0.000 2.523 63 K HA 0.379 4.699 4.320 0.000 0.000 0.257 63 K C -0.582 176.001 176.600 -0.029 0.000 0.932 63 K CA -0.661 55.601 56.287 -0.043 0.000 0.812 63 K CB 1.491 33.975 32.500 -0.028 0.000 1.326 63 K HN 0.443 nan 8.250 nan 0.000 0.433 64 c N 1.452 120.045 118.600 -0.011 0.000 2.511 64 c HA 0.337 4.907 4.570 0.000 0.000 0.308 64 c C 0.012 174.051 174.090 -0.085 0.000 2.522 64 c CA -0.573 55.746 56.329 -0.016 0.000 1.834 64 c CB -0.093 42.446 42.510 0.048 0.000 1.945 64 c HN 0.898 nan 8.230 nan 0.000 0.472 65 R N 1.352 121.737 120.500 -0.191 0.000 3.236 65 R HA 0.153 4.493 4.340 0.000 0.000 0.350 65 R C 0.292 176.347 176.300 -0.409 0.000 0.770 65 R CA 0.224 56.087 56.100 -0.394 0.000 1.049 65 R CB -1.050 28.814 30.300 -0.726 0.000 0.909 65 R HN 0.682 nan 8.270 nan 0.000 0.381 66 A N 2.193 124.897 122.820 -0.193 0.000 2.475 66 A HA 0.364 4.684 4.320 0.000 0.000 0.239 66 A C 1.532 179.058 177.584 -0.097 0.000 1.087 66 A CA 0.555 52.537 52.037 -0.091 0.000 0.779 66 A CB -0.055 18.913 19.000 -0.052 0.000 1.036 66 A HN 0.955 nan 8.150 nan 0.000 0.506 67 G N -2.011 106.795 108.800 0.010 0.000 2.141 67 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 67 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 67 G C -0.192 174.836 174.900 0.213 0.000 0.982 67 G CA 0.595 45.728 45.100 0.056 0.000 0.662 67 G HN 0.848 nan 8.290 nan 0.000 0.527 68 Y N -0.417 119.864 120.300 -0.032 0.000 2.598 68 Y HA 0.845 5.395 4.550 0.000 0.000 0.340 68 Y C 0.584 176.429 175.900 -0.091 0.000 1.038 68 Y CA -0.825 57.233 58.100 -0.069 0.000 1.100 68 Y CB 1.997 40.427 38.460 -0.050 0.000 1.281 68 Y HN 0.190 nan 8.280 nan 0.000 0.488 69 T N 1.150 115.635 114.554 -0.115 0.000 2.888 69 T HA 0.720 5.070 4.350 0.000 0.000 0.288 69 T C -1.434 173.089 174.700 -0.295 0.000 1.063 69 T CA -0.288 61.719 62.100 -0.156 0.000 1.010 69 T CB 0.965 69.688 68.868 -0.243 0.000 1.214 69 T HN 0.520 nan 8.240 nan 0.000 0.533 70 Y N -1.061 119.092 120.300 -0.245 0.000 2.790 70 Y HA 0.864 5.414 4.550 -0.000 0.000 0.323 70 Y C -0.877 175.035 175.900 0.020 0.000 1.230 70 Y CA -1.001 57.011 58.100 -0.146 0.000 1.121 70 Y CB 1.239 39.679 38.460 -0.033 0.000 1.328 70 Y HN 0.558 nan 8.280 nan 0.000 0.514 71 T N 1.078 115.753 114.554 0.202 0.000 3.032 71 T HA 0.412 4.762 4.350 0.000 0.000 0.312 71 T C -1.139 173.690 174.700 0.216 0.000 1.078 71 T CA -0.841 61.313 62.100 0.091 0.000 1.028 71 T CB 1.471 70.412 68.868 0.121 0.000 1.091 71 T HN 0.846 nan 8.240 nan 0.000 0.457 72 S N 2.493 118.296 115.700 0.170 0.000 2.713 72 S HA 0.892 5.362 4.470 0.000 0.000 0.283 72 S C -0.856 173.809 174.600 0.109 0.000 1.161 72 S CA -0.687 57.626 58.200 0.189 0.000 0.999 72 S CB 0.414 63.754 63.200 0.234 0.000 1.039 72 S HN 0.579 nan 8.310 nan 0.000 0.548 73 L N 1.946 123.222 121.223 0.087 0.000 2.409 73 L HA 0.519 4.859 4.340 0.000 0.000 0.262 73 L C -1.460 175.388 176.870 -0.036 0.000 0.992 73 L CA -0.988 53.868 54.840 0.028 0.000 0.817 73 L CB 2.395 44.462 42.059 0.013 0.000 1.350 73 L HN 0.601 nan 8.230 nan 0.000 0.411 74 D N 1.510 121.864 120.400 -0.076 0.000 2.168 74 D HA 0.522 5.162 4.640 0.000 0.000 0.246 74 D C -0.588 175.637 176.300 -0.125 0.000 1.050 74 D CA -0.027 53.854 54.000 -0.198 0.000 0.857 74 D CB 2.425 43.138 40.800 -0.145 0.000 1.169 74 D HN 0.143 nan 8.370 nan 0.000 0.453 75 V N 1.671 121.493 119.914 -0.154 0.000 2.564 75 V HA 0.289 4.409 4.120 0.000 0.000 0.259 75 V C 0.017 176.097 176.094 -0.023 0.000 0.936 75 V CA -1.015 61.270 62.300 -0.026 0.000 0.867 75 V CB 0.116 31.966 31.823 0.045 0.000 1.076 75 V HN 0.330 nan 8.190 nan 0.000 0.476 76 R N 3.714 124.185 120.500 -0.048 0.000 2.370 76 R HA 0.360 4.700 4.340 0.000 0.000 0.309 76 R C -2.243 173.977 176.300 -0.135 0.000 1.059 76 R CA -1.080 54.971 56.100 -0.083 0.000 0.981 76 R CB 1.042 31.300 30.300 -0.069 0.000 0.972 76 R HN 0.404 nan 8.270 nan 0.000 0.437 77 P HA 0.058 nan 4.420 nan 0.000 0.289 77 P C -0.201 176.681 177.300 -0.697 0.000 1.299 77 P CA -0.319 62.240 63.100 -0.901 0.000 0.766 77 P CB 0.569 31.794 31.700 -0.791 0.000 1.226 78 T N -3.180 110.818 114.554 -0.927 0.000 2.945 78 T HA 0.353 4.703 4.350 0.000 0.000 0.286 78 T C 0.380 174.917 174.700 -0.272 0.000 1.025 78 T CA -1.043 60.827 62.100 -0.383 0.000 1.039 78 T CB 0.735 69.489 68.868 -0.190 0.000 1.068 78 T HN 0.230 nan 8.240 nan 0.000 0.497 79 R N 1.981 122.400 120.500 -0.134 0.000 2.637 79 R HA 0.084 4.424 4.340 0.000 0.000 0.331 79 R C -0.341 175.927 176.300 -0.053 0.000 1.166 79 R CA 0.230 56.282 56.100 -0.079 0.000 0.993 79 R CB -0.687 29.587 30.300 -0.043 0.000 1.012 79 R HN 0.623 nan 8.270 nan 0.000 0.461 80 T N 3.136 117.656 114.554 -0.057 0.000 2.743 80 T HA 0.058 4.408 4.350 0.000 0.000 0.293 80 T C 0.216 174.921 174.700 0.008 0.000 0.945 80 T CA -0.514 61.589 62.100 0.005 0.000 1.030 80 T CB 1.174 70.073 68.868 0.051 0.000 0.912 80 T HN 0.461 nan 8.240 nan 0.000 0.483 81 E N 2.451 122.663 120.200 0.019 0.000 2.617 81 E HA -0.030 4.320 4.350 0.000 0.000 0.269 81 E C 0.499 177.089 176.600 -0.016 0.000 1.384 81 E CA 0.362 56.767 56.400 0.008 0.000 1.195 81 E CB 0.420 30.134 29.700 0.024 0.000 0.975 81 E HN 0.296 nan 8.360 nan 0.000 0.516 82 K N 1.357 121.744 120.400 -0.022 0.000 2.143 82 K HA 0.025 4.345 4.320 0.000 0.000 0.272 82 K C -0.250 176.325 176.600 -0.042 0.000 1.001 82 K CA 0.417 56.668 56.287 -0.060 0.000 0.915 82 K CB 0.743 33.222 32.500 -0.036 0.000 1.047 82 K HN 0.666 nan 8.250 nan 0.000 0.458 83 D N 1.240 121.556 120.400 -0.139 0.000 2.978 83 D HA -0.164 4.476 4.640 0.000 0.000 0.205 83 D C -0.723 175.742 176.300 0.275 0.000 1.093 83 D CA 1.199 55.256 54.000 0.094 0.000 1.006 83 D CB 0.090 41.008 40.800 0.196 0.000 1.116 83 D HN 0.364 nan 8.370 nan 0.000 0.419 84 K N 0.232 120.678 120.400 0.077 0.000 2.095 84 K HA 0.578 4.898 4.320 0.000 0.000 0.252 84 K C -0.428 176.312 176.600 0.234 0.000 0.977 84 K CA -0.386 56.003 56.287 0.170 0.000 0.900 84 K CB 1.669 34.230 32.500 0.102 0.000 1.060 84 K HN 0.069 nan 8.250 nan 0.000 0.449 85 S N 1.316 117.198 115.700 0.304 0.000 2.532 85 S HA 0.648 5.118 4.470 0.000 0.000 0.301 85 S C -1.047 173.728 174.600 0.292 0.000 1.083 85 S CA -0.883 57.526 58.200 0.348 0.000 1.025 85 S CB 1.035 64.456 63.200 0.368 0.000 1.056 85 S HN 0.456 nan 8.310 nan 0.000 0.494 86 F N 0.848 120.875 119.950 0.129 0.000 2.546 86 F HA 0.844 5.371 4.527 -0.000 0.000 0.320 86 F C -0.026 175.818 175.800 0.073 0.000 1.076 86 F CA -0.127 57.922 58.000 0.081 0.000 0.928 86 F CB 1.562 40.600 39.000 0.064 0.000 1.189 86 F HN 0.871 nan 8.300 nan 0.000 0.465 87 G N 3.145 111.365 108.800 -0.967 0.000 2.704 87 G HA2 0.513 4.473 3.960 0.000 0.000 0.293 87 G HA3 0.513 4.473 3.960 0.000 0.000 0.293 87 G C -2.478 171.874 174.900 -0.914 0.000 1.421 87 G CA -0.749 43.883 45.100 -0.780 0.000 0.870 87 G HN 0.757 nan 8.290 nan 0.000 0.492 88 Q N -0.137 119.347 119.800 -0.527 0.000 2.315 88 Q HA 0.612 4.952 4.340 0.000 0.000 0.273 88 Q C -0.201 175.703 176.000 -0.160 0.000 1.053 88 Q CA -0.672 54.943 55.803 -0.314 0.000 0.817 88 Q CB 2.024 30.634 28.738 -0.213 0.000 1.326 88 Q HN 0.587 nan 8.270 nan 0.000 0.423 89 R N 1.666 122.102 120.500 -0.106 0.000 2.649 89 R HA 0.421 4.761 4.340 0.000 0.000 0.270 89 R C -0.395 175.880 176.300 -0.041 0.000 1.105 89 R CA -0.321 55.742 56.100 -0.062 0.000 1.193 89 R CB 0.581 30.852 30.300 -0.049 0.000 1.120 89 R HN 0.641 nan 8.270 nan 0.000 0.561 90 L N 4.383 125.596 121.223 -0.016 0.000 2.295 90 L HA 0.211 4.551 4.340 0.000 0.000 0.288 90 L C -0.634 176.229 176.870 -0.012 0.000 1.079 90 L CA -0.310 54.526 54.840 -0.007 0.000 0.830 90 L CB 0.336 42.412 42.059 0.028 0.000 1.200 90 L HN 0.501 nan 8.230 nan 0.000 0.438 91 I N 3.683 124.245 120.570 -0.014 0.000 2.377 91 I HA 0.282 4.452 4.170 0.000 0.000 0.282 91 I C 0.342 176.451 176.117 -0.012 0.000 1.091 91 I CA -0.659 60.633 61.300 -0.015 0.000 1.207 91 I CB -0.103 37.889 38.000 -0.013 0.000 1.429 91 I HN 0.269 nan 8.210 nan 0.000 0.491 92 I N 5.966 126.526 120.570 -0.017 0.000 3.141 92 I HA 0.074 4.244 4.170 0.000 0.000 0.295 92 I C -1.682 174.426 176.117 -0.015 0.000 1.252 92 I CA -0.856 60.431 61.300 -0.021 0.000 1.406 92 I CB -0.585 37.394 38.000 -0.034 0.000 1.333 92 I HN 0.433 nan 8.210 nan 0.000 0.594 93 P HA 0.136 nan 4.420 nan 0.000 0.282 93 P C 0.857 178.156 177.300 -0.001 0.000 1.259 93 P CA -0.560 62.536 63.100 -0.005 0.000 0.826 93 P CB 1.555 33.253 31.700 -0.003 0.000 1.064 94 V N -1.100 118.816 119.914 0.003 0.000 2.370 94 V HA -0.159 3.961 4.120 0.000 0.000 0.252 94 V C -0.774 175.335 176.094 0.025 0.000 1.068 94 V CA 1.969 64.274 62.300 0.009 0.000 1.061 94 V CB -2.982 28.845 31.823 0.007 0.000 0.656 94 V HN 0.450 nan 8.190 nan 0.000 0.455 95 P HA 0.148 nan 4.420 nan 0.000 0.226 95 P C 1.779 179.132 177.300 0.088 0.000 1.161 95 P CA 0.870 64.002 63.100 0.053 0.000 0.804 95 P CB 0.198 31.913 31.700 0.025 0.000 0.829 96 V N 0.628 120.567 119.914 0.041 0.000 2.575 96 V HA -0.109 4.011 4.120 0.000 0.000 0.242 96 V C 2.527 178.667 176.094 0.076 0.000 1.045 96 V CA 1.747 64.062 62.300 0.026 0.000 1.065 96 V CB -1.582 30.186 31.823 -0.091 0.000 0.717 96 V HN 0.198 nan 8.190 nan 0.000 0.467 97 S N 0.660 116.375 115.700 0.025 0.000 2.461 97 S HA -0.285 4.185 4.470 0.000 0.000 0.249 97 S C 1.574 176.187 174.600 0.021 0.000 1.012 97 S CA 1.891 60.095 58.200 0.007 0.000 0.982 97 S CB -0.475 62.721 63.200 -0.007 0.000 0.764 97 S HN 0.551 nan 8.310 nan 0.000 0.506 98 E N 0.134 120.379 120.200 0.075 0.000 2.502 98 E HA 0.165 4.515 4.350 0.000 0.000 0.194 98 E C -0.572 175.889 176.600 -0.232 0.000 1.062 98 E CA 0.303 56.677 56.400 -0.042 0.000 0.867 98 E CB -0.086 29.591 29.700 -0.039 0.000 0.888 98 E HN 0.808 nan 8.360 nan 0.000 0.510 99 Y N -0.212 120.054 120.300 -0.057 0.000 2.516 99 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 99 Y C -2.096 173.765 175.900 -0.065 0.000 0.912 99 Y CA -2.953 55.115 58.100 -0.055 0.000 1.167 99 Y CB 0.271 38.698 38.460 -0.055 0.000 1.195 99 Y HN -0.008 nan 8.280 nan 0.000 0.610 100 P HA -0.098 nan 4.420 nan 0.000 0.273 100 P C 0.131 177.439 177.300 0.014 0.000 1.252 100 P CA 0.435 63.533 63.100 -0.003 0.000 0.809 100 P CB 0.691 32.373 31.700 -0.030 0.000 1.017 101 K N -4.363 116.039 120.400 0.002 0.000 3.446 101 K HA -0.137 4.183 4.320 0.000 0.000 0.312 101 K C -0.072 176.544 176.600 0.028 0.000 1.329 101 K CA 0.950 57.246 56.287 0.014 0.000 0.935 101 K CB -1.641 30.869 32.500 0.016 0.000 1.281 101 K HN 0.436 nan 8.250 nan 0.000 0.457 102 K N 2.294 122.703 120.400 0.015 0.000 2.264 102 K HA 0.218 4.538 4.320 0.000 0.000 0.277 102 K C 0.144 176.731 176.600 -0.022 0.000 1.067 102 K CA -0.580 55.705 56.287 -0.003 0.000 0.900 102 K CB 1.504 33.981 32.500 -0.039 0.000 1.124 102 K HN -0.007 nan 8.250 nan 0.000 0.469 103 K N 1.847 122.247 120.400 0.001 0.000 2.436 103 K HA 0.115 4.435 4.320 0.000 0.000 0.275 103 K C -0.711 175.892 176.600 0.005 0.000 0.999 103 K CA -0.040 56.266 56.287 0.032 0.000 0.980 103 K CB 0.514 33.074 32.500 0.099 0.000 0.919 103 K HN 0.221 nan 8.250 nan 0.000 0.484 104 V N 4.216 124.178 119.914 0.080 0.000 2.513 104 V HA 0.247 4.367 4.120 0.000 0.000 0.299 104 V C 0.888 177.103 176.094 0.202 0.000 1.035 104 V CA -0.163 62.210 62.300 0.122 0.000 0.889 104 V CB 1.356 33.249 31.823 0.117 0.000 0.988 104 V HN 0.996 nan 8.190 nan 0.000 0.440 105 S N 2.224 118.095 115.700 0.285 0.000 2.357 105 S HA 0.098 4.568 4.470 0.000 0.000 0.209 105 S C 0.774 175.474 174.600 0.168 0.000 1.023 105 S CA 0.580 58.944 58.200 0.273 0.000 0.933 105 S CB 0.086 63.495 63.200 0.347 0.000 0.897 105 S HN 0.910 nan 8.310 nan 0.000 0.529 106 c N -0.246 118.446 118.600 0.153 0.000 3.235 106 c HA 0.956 5.526 4.570 0.000 0.000 0.351 106 c C -0.785 173.359 174.090 0.090 0.000 1.520 106 c CA -0.977 55.419 56.329 0.111 0.000 1.474 106 c CB 1.111 43.674 42.510 0.088 0.000 2.019 106 c HN 0.348 nan 8.230 nan 0.000 0.446 107 V N 1.805 121.761 119.914 0.070 0.000 2.614 107 V HA 0.371 4.491 4.120 0.000 0.000 0.281 107 V C -0.496 175.613 176.094 0.024 0.000 1.031 107 V CA 0.067 62.375 62.300 0.012 0.000 0.899 107 V CB 0.986 32.751 31.823 -0.096 0.000 1.037 107 V HN 0.984 nan 8.190 nan 0.000 0.456 108 Q N 3.058 122.866 119.800 0.013 0.000 2.260 108 Q HA 0.711 5.051 4.340 0.000 0.000 0.238 108 Q C -1.227 174.767 176.000 -0.010 0.000 0.948 108 Q CA -0.412 55.400 55.803 0.015 0.000 0.895 108 Q CB 2.116 30.831 28.738 -0.039 0.000 1.218 108 Q HN 0.590 nan 8.270 nan 0.000 0.470 109 V N 3.128 123.042 119.914 0.001 0.000 2.439 109 V HA 0.366 4.486 4.120 0.000 0.000 0.277 109 V C -0.666 175.392 176.094 -0.059 0.000 1.008 109 V CA -0.901 61.388 62.300 -0.017 0.000 0.846 109 V CB 0.705 32.529 31.823 0.001 0.000 1.031 109 V HN 0.789 nan 8.190 nan 0.000 0.441 110 R N 4.475 124.920 120.500 -0.092 0.000 2.500 110 R HA 0.882 5.222 4.340 0.000 0.000 0.275 110 R C -0.798 175.414 176.300 -0.147 0.000 1.051 110 R CA -0.764 55.210 56.100 -0.210 0.000 1.088 110 R CB 1.151 31.276 30.300 -0.292 0.000 1.063 110 R HN 0.647 nan 8.270 nan 0.000 0.511 111 L N 0.196 121.270 121.223 -0.249 0.000 2.471 111 L HA 0.470 4.810 4.340 0.000 0.000 0.263 111 L C -1.097 175.727 176.870 -0.076 0.000 0.985 111 L CA -1.066 53.682 54.840 -0.154 0.000 0.868 111 L CB 1.563 43.453 42.059 -0.281 0.000 1.203 111 L HN 0.564 nan 8.230 nan 0.000 0.429 112 N N 4.555 123.329 118.700 0.124 0.000 2.406 112 N HA 0.335 5.075 4.740 0.000 0.000 0.251 112 N C -2.535 173.052 175.510 0.127 0.000 1.069 112 N CA -1.114 52.117 53.050 0.301 0.000 0.947 112 N CB 1.365 40.014 38.487 0.269 0.000 1.111 112 N HN 0.423 nan 8.380 nan 0.000 0.497 113 P HA 0.119 nan 4.420 nan 0.000 0.282 113 P C -0.132 177.228 177.300 0.099 0.000 1.259 113 P CA -0.474 62.639 63.100 0.023 0.000 0.826 113 P CB 1.106 32.844 31.700 0.064 0.000 1.064 114 S N 1.450 117.213 115.700 0.105 0.000 2.652 114 S HA 0.372 4.842 4.470 0.000 0.000 0.270 114 S C -1.637 173.038 174.600 0.126 0.000 1.243 114 S CA -1.275 56.983 58.200 0.095 0.000 0.999 114 S CB 0.107 63.350 63.200 0.070 0.000 0.973 114 S HN 0.189 nan 8.310 nan 0.000 0.544 115 P HA 0.005 nan 4.420 nan 0.000 0.218 115 P C 0.490 177.805 177.300 0.025 0.000 1.148 115 P CA 1.167 64.298 63.100 0.051 0.000 0.822 115 P CB -0.002 31.713 31.700 0.025 0.000 0.784 116 K N -1.475 118.948 120.400 0.039 0.000 2.589 116 K HA 0.017 4.337 4.320 0.000 0.000 0.192 116 K C 0.306 176.935 176.600 0.048 0.000 1.029 116 K CA -0.119 56.175 56.287 0.013 0.000 1.031 116 K CB -0.826 31.686 32.500 0.020 0.000 0.821 116 K HN 0.077 nan 8.250 nan 0.000 0.502 117 F N 2.520 122.425 119.950 -0.074 0.000 2.490 117 F HA 0.035 4.562 4.527 0.000 0.000 0.357 117 F C 1.017 176.701 175.800 -0.194 0.000 1.166 117 F CA -0.907 57.060 58.000 -0.055 0.000 1.116 117 F CB -0.312 38.716 39.000 0.046 0.000 1.171 117 F HN 0.162 nan 8.300 nan 0.000 0.576 118 N N 2.447 120.892 118.700 -0.424 0.000 2.508 118 N HA -0.049 4.691 4.740 0.000 0.000 0.186 118 N C 0.464 175.647 175.510 -0.545 0.000 1.034 118 N CA 0.429 53.148 53.050 -0.553 0.000 0.885 118 N CB -0.428 37.907 38.487 -0.252 0.000 1.135 118 N HN 0.450 nan 8.380 nan 0.000 0.435 119 S N 0.690 116.201 115.700 -0.314 0.000 2.641 119 S HA 0.223 4.693 4.470 0.000 0.000 0.251 119 S C 0.561 175.077 174.600 -0.141 0.000 1.332 119 S CA 0.152 58.281 58.200 -0.119 0.000 0.968 119 S CB 0.327 63.586 63.200 0.098 0.000 0.987 119 S HN 0.633 nan 8.310 nan 0.000 0.587 120 T N -1.451 113.166 114.554 0.105 0.000 2.952 120 T HA 0.664 5.014 4.350 0.000 0.000 0.305 120 T C -0.691 174.163 174.700 0.257 0.000 1.064 120 T CA -0.902 61.335 62.100 0.228 0.000 1.008 120 T CB 1.220 70.147 68.868 0.097 0.000 1.078 120 T HN 0.902 nan 8.240 nan 0.000 0.459 121 I N -0.746 120.054 120.570 0.382 0.000 3.095 121 I HA 0.762 4.932 4.170 0.000 0.000 0.310 121 I C -2.183 174.255 176.117 0.536 0.000 1.196 121 I CA -1.356 60.155 61.300 0.352 0.000 0.985 121 I CB 1.825 40.007 38.000 0.304 0.000 1.250 121 I HN 0.767 nan 8.210 nan 0.000 0.446 122 W N 3.743 125.165 121.300 0.203 0.000 2.496 122 W HA 0.756 5.416 4.660 0.000 0.000 0.327 122 W C -0.150 176.555 176.519 0.310 0.000 1.086 122 W CA -0.858 56.562 57.345 0.125 0.000 1.222 122 W CB 1.489 30.861 29.460 -0.147 0.000 1.304 122 W HN 0.525 nan 8.180 nan 0.000 0.547 123 V N 1.539 121.731 119.914 0.464 0.000 3.120 123 V HA 0.873 4.993 4.120 0.000 0.000 0.303 123 V C -0.819 175.543 176.094 0.446 0.000 1.238 123 V CA -0.348 62.231 62.300 0.465 0.000 1.008 123 V CB 1.815 33.819 31.823 0.302 0.000 1.064 123 V HN 0.592 nan 8.190 nan 0.000 0.434 124 S N 3.016 118.975 115.700 0.432 0.000 3.047 124 S HA 0.903 5.373 4.470 0.000 0.000 0.308 124 S C -1.886 172.859 174.600 0.242 0.000 1.245 124 S CA 0.143 58.616 58.200 0.455 0.000 1.109 124 S CB 1.109 64.611 63.200 0.503 0.000 1.417 124 S HN 2.528 nan 8.310 nan 0.000 0.555 125 L N 0.445 121.801 121.223 0.221 0.000 2.765 125 L HA 0.782 5.122 4.340 0.000 0.000 0.254 125 L C -1.525 175.336 176.870 -0.015 0.000 0.939 125 L CA -0.269 54.539 54.840 -0.055 0.000 0.949 125 L CB 1.256 43.080 42.059 -0.392 0.000 1.521 125 L HN 0.835 nan 8.230 nan 0.000 0.434 126 R N 1.080 121.570 120.500 -0.017 0.000 2.844 126 R HA 0.638 4.978 4.340 0.000 0.000 0.264 126 R C -1.066 175.417 176.300 0.304 0.000 1.077 126 R CA -0.823 55.320 56.100 0.073 0.000 0.953 126 R CB 1.477 31.837 30.300 0.101 0.000 1.272 126 R HN 0.873 nan 8.270 nan 0.000 0.447 127 R N 0.548 121.319 120.500 0.452 0.000 2.840 127 R HA 0.408 4.748 4.340 0.000 0.000 0.282 127 R C -0.393 175.974 176.300 0.112 0.000 1.133 127 R CA -0.292 56.003 56.100 0.325 0.000 1.208 127 R CB 0.332 30.726 30.300 0.157 0.000 1.160 127 R HN 0.257 nan 8.270 nan 0.000 0.576 128 L N -1.099 120.130 121.223 0.010 0.000 2.780 128 L HA 0.340 4.680 4.340 0.000 0.000 0.265 128 L C -1.852 174.999 176.870 -0.031 0.000 1.003 128 L CA -0.256 54.580 54.840 -0.007 0.000 1.056 128 L CB 1.663 43.717 42.059 -0.008 0.000 1.605 128 L HN 1.101 nan 8.230 nan 0.000 0.354 129 D N -1.833 118.550 120.400 -0.029 0.000 2.508 129 D HA 0.198 4.838 4.640 0.000 0.000 0.162 129 D C 0.086 176.369 176.300 -0.027 0.000 1.175 129 D CA -0.253 53.728 54.000 -0.031 0.000 1.295 129 D CB 0.099 40.883 40.800 -0.026 0.000 1.603 129 D HN 0.367 nan 8.370 nan 0.000 0.645 130 E N 0.094 120.276 120.200 -0.030 0.000 2.476 130 E HA -0.419 3.931 4.350 0.000 0.000 0.241 130 E C 2.089 178.674 176.600 -0.024 0.000 1.154 130 E CA 2.773 59.156 56.400 -0.029 0.000 1.002 130 E CB -1.045 28.638 29.700 -0.028 0.000 0.834 130 E HN 0.770 nan 8.360 nan 0.000 0.454 131 T N -0.941 113.601 114.554 -0.022 0.000 2.701 131 T HA -0.273 4.077 4.350 0.000 0.000 0.265 131 T C 0.952 175.642 174.700 -0.018 0.000 1.032 131 T CA 1.949 64.038 62.100 -0.018 0.000 1.158 131 T CB -1.166 67.692 68.868 -0.016 0.000 0.854 131 T HN 0.343 nan 8.240 nan 0.000 0.463 132 T N 2.403 116.945 114.554 -0.020 0.000 2.856 132 T HA 0.634 4.984 4.350 0.000 0.000 0.292 132 T C -0.366 174.319 174.700 -0.025 0.000 0.980 132 T CA -1.080 61.007 62.100 -0.020 0.000 1.091 132 T CB 1.607 70.464 68.868 -0.019 0.000 0.936 132 T HN 0.234 nan 8.240 nan 0.000 0.503 133 L N 3.849 125.057 121.223 -0.024 0.000 2.365 133 L HA 0.371 4.711 4.340 0.000 0.000 0.273 133 L C -0.198 176.655 176.870 -0.028 0.000 1.000 133 L CA -1.238 53.587 54.840 -0.025 0.000 0.819 133 L CB 1.654 43.702 42.059 -0.018 0.000 1.284 133 L HN 0.734 nan 8.230 nan 0.000 0.418 134 L N 2.033 123.239 121.223 -0.027 0.000 2.679 134 L HA 0.178 4.518 4.340 0.000 0.000 0.241 134 L C 0.635 177.497 176.870 -0.013 0.000 1.441 134 L CA 0.100 54.926 54.840 -0.023 0.000 1.181 134 L CB -2.123 39.928 42.059 -0.014 0.000 1.451 134 L HN 0.404 nan 8.230 nan 0.000 0.446 135 T N -0.717 113.816 114.554 -0.035 0.000 2.928 135 T HA 0.040 4.390 4.350 0.000 0.000 0.305 135 T C 1.577 176.221 174.700 -0.093 0.000 1.035 135 T CA 0.300 62.369 62.100 -0.052 0.000 1.145 135 T CB 0.993 69.820 68.868 -0.069 0.000 0.963 135 T HN 0.604 nan 8.240 nan 0.000 0.545 136 S N 2.136 117.778 115.700 -0.096 0.000 2.390 136 S HA -0.259 4.211 4.470 0.000 0.000 0.234 136 S C 2.167 176.443 174.600 -0.540 0.000 1.063 136 S CA 1.832 59.908 58.200 -0.206 0.000 1.108 136 S CB -0.360 62.725 63.200 -0.193 0.000 0.975 136 S HN 0.914 nan 8.310 nan 0.000 0.442 137 E N 1.474 121.381 120.200 -0.488 0.000 2.070 137 E HA -0.280 4.070 4.350 0.000 0.000 0.197 137 E C 1.888 178.342 176.600 -0.244 0.000 1.004 137 E CA 1.472 57.591 56.400 -0.469 0.000 0.805 137 E CB -0.519 29.031 29.700 -0.250 0.000 0.744 137 E HN 0.376 nan 8.360 nan 0.000 0.451 138 N N 0.434 119.051 118.700 -0.139 0.000 2.069 138 N HA -0.159 4.581 4.740 0.000 0.000 0.191 138 N C 2.158 177.658 175.510 -0.017 0.000 1.031 138 N CA 2.089 55.104 53.050 -0.058 0.000 0.852 138 N CB -0.411 38.045 38.487 -0.050 0.000 1.018 138 N HN 0.170 nan 8.380 nan 0.000 0.423 139 V N 0.930 120.832 119.914 -0.020 0.000 2.231 139 V HA -0.258 3.862 4.120 0.000 0.000 0.248 139 V C 2.136 178.351 176.094 0.201 0.000 1.054 139 V CA 1.651 63.946 62.300 -0.008 0.000 1.015 139 V CB -1.174 30.671 31.823 0.036 0.000 0.638 139 V HN 0.032 nan 8.190 nan 0.000 0.444 140 F N 0.872 120.854 119.950 0.054 0.000 2.045 140 F HA -0.242 4.285 4.527 0.000 0.000 0.297 140 F C 2.480 178.379 175.800 0.166 0.000 1.114 140 F CA 1.664 59.780 58.000 0.192 0.000 1.207 140 F CB -1.433 37.605 39.000 0.064 0.000 0.964 140 F HN 0.118 nan 8.300 nan 0.000 0.486 141 K N 0.302 120.881 120.400 0.297 0.000 2.056 141 K HA -0.294 4.026 4.320 0.000 0.000 0.225 141 K C 2.010 178.704 176.600 0.156 0.000 1.053 141 K CA 2.880 59.268 56.287 0.169 0.000 0.966 141 K CB -0.653 31.899 32.500 0.087 0.000 0.735 141 K HN 0.430 nan 8.250 nan 0.000 0.455 142 L N -2.865 118.432 121.223 0.123 0.000 2.095 142 L HA 0.041 4.381 4.340 0.000 0.000 0.204 142 L C 2.273 179.258 176.870 0.192 0.000 1.080 142 L CA 1.099 56.001 54.840 0.103 0.000 0.759 142 L CB -0.926 41.148 42.059 0.027 0.000 0.914 142 L HN 0.100 nan 8.230 nan 0.000 0.439 143 F N 2.007 122.032 119.950 0.125 0.000 2.082 143 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 143 F C 1.650 177.485 175.800 0.057 0.000 1.091 143 F CA 1.429 59.497 58.000 0.113 0.000 1.230 143 F CB -0.269 38.844 39.000 0.188 0.000 0.983 143 F HN 0.308 nan 8.300 nan 0.000 0.485 144 T N -0.537 114.189 114.554 0.287 0.000 3.414 144 T HA 0.418 4.768 4.350 0.000 0.000 0.304 144 T C -0.914 173.848 174.700 0.105 0.000 1.241 144 T CA -0.157 62.033 62.100 0.150 0.000 1.076 144 T CB 0.046 69.002 68.868 0.146 0.000 1.134 144 T HN 0.484 nan 8.240 nan 0.000 0.759 145 D N 0.606 121.052 120.400 0.076 0.000 3.037 145 D HA 0.250 4.890 4.640 0.000 0.000 0.347 145 D C 0.124 176.445 176.300 0.034 0.000 1.437 145 D CA -0.694 53.337 54.000 0.053 0.000 0.783 145 D CB -0.223 40.615 40.800 0.062 0.000 1.384 145 D HN 0.396 nan 8.370 nan 0.000 0.478 146 G N 0.145 108.962 108.800 0.028 0.000 2.472 146 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 146 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 146 G C -0.338 174.571 174.900 0.016 0.000 0.898 146 G CA 0.408 45.517 45.100 0.015 0.000 1.645 146 G HN 0.638 nan 8.290 nan 0.000 0.459 147 L N 0.401 121.622 121.223 -0.004 0.000 3.870 147 L HA 0.350 4.690 4.340 0.000 0.000 0.232 147 L C 0.225 177.057 176.870 -0.064 0.000 1.017 147 L CA -0.605 54.224 54.840 -0.019 0.000 1.032 147 L CB 0.426 42.509 42.059 0.040 0.000 1.585 147 L HN 0.675 nan 8.230 nan 0.000 0.417 148 A N 2.577 125.295 122.820 -0.170 0.000 2.507 148 A HA 0.553 4.873 4.320 0.000 0.000 0.235 148 A C -0.427 177.051 177.584 -0.176 0.000 1.070 148 A CA 0.133 52.002 52.037 -0.281 0.000 0.768 148 A CB 0.565 19.201 19.000 -0.607 0.000 1.011 148 A HN 0.667 nan 8.150 nan 0.000 0.502 149 V N 2.305 122.112 119.914 -0.177 0.000 2.882 149 V HA 0.331 4.452 4.120 0.000 0.000 0.295 149 V C -1.232 174.761 176.094 -0.168 0.000 1.273 149 V CA -0.506 61.733 62.300 -0.101 0.000 0.949 149 V CB 1.701 33.404 31.823 -0.200 0.000 1.071 149 V HN 0.954 nan 8.190 nan 0.000 0.432 150 L N 6.501 127.690 121.223 -0.056 0.000 2.317 150 L HA 0.829 5.169 4.340 0.000 0.000 0.281 150 L C -0.612 176.235 176.870 -0.038 0.000 1.024 150 L CA -0.185 54.630 54.840 -0.042 0.000 0.810 150 L CB 1.555 43.650 42.059 0.059 0.000 1.240 150 L HN 0.643 nan 8.230 nan 0.000 0.427 151 I N 2.767 123.305 120.570 -0.052 0.000 2.354 151 I HA 0.473 4.643 4.170 0.000 0.000 0.292 151 I C -1.302 174.952 176.117 0.227 0.000 0.989 151 I CA -0.555 60.771 61.300 0.044 0.000 1.188 151 I CB 1.337 39.288 38.000 -0.081 0.000 1.342 151 I HN 0.544 nan 8.210 nan 0.000 0.457 152 Y N 4.816 125.233 120.300 0.196 0.000 2.363 152 Y HA 0.528 5.078 4.550 -0.000 0.000 0.325 152 Y C -0.448 175.663 175.900 0.352 0.000 0.984 152 Y CA -0.421 57.819 58.100 0.233 0.000 1.248 152 Y CB 1.440 40.015 38.460 0.191 0.000 1.116 152 Y HN 0.787 nan 8.280 nan 0.000 0.470 153 Q N 4.057 123.778 119.800 -0.131 0.000 2.266 153 Q HA 0.246 4.586 4.340 0.000 0.000 0.261 153 Q C -1.123 174.765 176.000 -0.187 0.000 0.985 153 Q CA -0.889 54.879 55.803 -0.058 0.000 0.873 153 Q CB 0.963 29.666 28.738 -0.057 0.000 1.306 153 Q HN 0.791 nan 8.270 nan 0.000 0.447 154 H N 3.885 122.786 119.070 -0.283 0.000 2.782 154 H HA 0.347 4.903 4.556 0.000 0.000 0.285 154 H C -1.212 173.992 175.328 -0.206 0.000 1.093 154 H CA -0.476 55.371 56.048 -0.335 0.000 1.410 154 H CB 0.343 29.739 29.762 -0.609 0.000 1.439 154 H HN 0.383 nan 8.280 nan 0.000 0.469 155 V N 6.171 125.739 119.914 -0.576 0.000 2.532 155 V HA 0.235 4.355 4.120 0.000 0.000 0.295 155 V C -1.916 173.824 176.094 -0.589 0.000 1.041 155 V CA -1.871 60.131 62.300 -0.496 0.000 0.926 155 V CB 1.500 33.176 31.823 -0.246 0.000 0.992 155 V HN 0.748 nan 8.190 nan 0.000 0.457 156 P HA 0.178 nan 4.420 nan 0.000 0.253 156 P C 0.334 177.563 177.300 -0.118 0.000 1.459 156 P CA 0.099 63.056 63.100 -0.237 0.000 0.908 156 P CB 0.051 31.652 31.700 -0.165 0.000 1.470 157 T N -0.668 113.815 114.554 -0.119 0.000 3.350 157 T HA 0.526 4.876 4.350 0.000 0.000 0.246 157 T C 0.919 175.589 174.700 -0.050 0.000 1.284 157 T CA 0.185 62.244 62.100 -0.068 0.000 1.329 157 T CB 0.326 69.155 68.868 -0.065 0.000 1.033 157 T HN 0.293 nan 8.240 nan 0.000 0.632 158 G N 2.031 110.810 108.800 -0.035 0.000 2.972 158 G HA2 -0.078 3.882 3.960 0.000 0.000 0.265 158 G HA3 -0.078 3.882 3.960 0.000 0.000 0.265 158 G C -0.800 174.103 174.900 0.005 0.000 1.506 158 G CA -0.056 45.039 45.100 -0.009 0.000 1.016 158 G HN 0.679 nan 8.290 nan 0.000 0.563 159 I N -0.196 120.381 120.570 0.012 0.000 2.771 159 I HA 0.430 4.600 4.170 0.000 0.000 0.291 159 I C -0.073 176.073 176.117 0.048 0.000 1.527 159 I CA -0.436 60.895 61.300 0.050 0.000 1.024 159 I CB 1.925 40.021 38.000 0.161 0.000 1.388 159 I HN 0.892 nan 8.210 nan 0.000 0.447 160 Q N 7.624 127.402 119.800 -0.038 0.000 2.557 160 Q HA 0.004 4.344 4.340 0.000 0.000 0.316 160 Q C -1.806 174.300 176.000 0.176 0.000 1.130 160 Q CA -0.441 55.327 55.803 -0.058 0.000 1.065 160 Q CB 0.566 29.069 28.738 -0.391 0.000 1.014 160 Q HN 0.376 nan 8.270 nan 0.000 0.397 161 P HA -0.243 nan 4.420 nan 0.000 0.205 161 P C -0.684 176.761 177.300 0.242 0.000 1.164 161 P CA 1.669 64.876 63.100 0.178 0.000 0.938 161 P CB -0.243 31.515 31.700 0.096 0.000 0.777 162 N N 1.411 120.210 118.700 0.166 0.000 2.278 162 N HA -0.123 4.617 4.740 0.000 0.000 0.287 162 N C 0.588 176.251 175.510 0.255 0.000 1.374 162 N CA 0.153 53.291 53.050 0.148 0.000 1.007 162 N CB -1.053 37.490 38.487 0.094 0.000 1.428 162 N HN 0.296 nan 8.380 nan 0.000 0.489 163 N N 2.081 120.881 118.700 0.168 0.000 2.184 163 N HA -0.044 4.696 4.740 0.000 0.000 0.206 163 N C -0.591 174.819 175.510 -0.167 0.000 1.151 163 N CA -0.260 52.799 53.050 0.016 0.000 0.878 163 N CB 0.363 38.831 38.487 -0.030 0.000 1.014 163 N HN 0.747 nan 8.380 nan 0.000 0.512 164 K N 0.178 120.519 120.400 -0.098 0.000 2.482 164 K HA 0.561 4.881 4.320 0.000 0.000 0.257 164 K C -1.614 174.970 176.600 -0.027 0.000 0.969 164 K CA -0.875 55.350 56.287 -0.102 0.000 0.842 164 K CB 2.553 34.956 32.500 -0.162 0.000 1.359 164 K HN 0.027 nan 8.250 nan 0.000 0.441 165 I N 0.796 121.376 120.570 0.017 0.000 2.802 165 I HA 0.399 4.569 4.170 0.000 0.000 0.298 165 I C -1.571 174.633 176.117 0.145 0.000 1.176 165 I CA -0.319 61.014 61.300 0.054 0.000 1.025 165 I CB 2.614 40.664 38.000 0.083 0.000 1.243 165 I HN 0.993 nan 8.210 nan 0.000 0.424 166 T N 3.914 118.540 114.554 0.120 0.000 2.906 166 T HA 0.701 5.051 4.350 0.000 0.000 0.295 166 T C -1.505 173.370 174.700 0.291 0.000 1.075 166 T CA -0.326 61.922 62.100 0.247 0.000 1.005 166 T CB 1.355 70.278 68.868 0.092 0.000 1.136 166 T HN 0.290 nan 8.240 nan 0.000 0.498 167 F N 1.479 121.398 119.950 -0.052 0.000 2.551 167 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 167 F C 0.198 175.973 175.800 -0.042 0.000 1.089 167 F CA -1.499 56.465 58.000 -0.060 0.000 0.915 167 F CB 1.871 40.808 39.000 -0.106 0.000 1.186 167 F HN 0.602 nan 8.300 nan 0.000 0.456 168 D N 3.456 123.940 120.400 0.140 0.000 2.217 168 D HA 0.330 4.970 4.640 0.000 0.000 0.243 168 D C 0.072 176.430 176.300 0.096 0.000 1.054 168 D CA -0.268 53.789 54.000 0.095 0.000 0.838 168 D CB 1.406 42.238 40.800 0.053 0.000 1.162 168 D HN 0.511 nan 8.370 nan 0.000 0.472 169 M N 1.849 121.512 119.600 0.105 0.000 2.306 169 M HA 0.062 4.542 4.480 0.000 0.000 0.292 169 M C 1.644 178.013 176.300 0.114 0.000 1.018 169 M CA -0.298 55.074 55.300 0.120 0.000 1.007 169 M CB 0.013 32.700 32.600 0.145 0.000 1.510 169 M HN 0.105 nan 8.290 nan 0.000 0.537 170 S N 3.173 118.934 115.700 0.102 0.000 2.389 170 S HA -0.201 4.269 4.470 0.000 0.000 0.231 170 S C 1.584 176.231 174.600 0.077 0.000 1.052 170 S CA 2.642 60.897 58.200 0.091 0.000 1.053 170 S CB -0.397 62.840 63.200 0.061 0.000 0.886 170 S HN 0.713 nan 8.310 nan 0.000 0.456 171 N N 0.795 119.536 118.700 0.069 0.000 2.333 171 N HA 0.058 4.798 4.740 0.000 0.000 0.183 171 N C 1.522 177.073 175.510 0.068 0.000 1.030 171 N CA 0.787 53.873 53.050 0.059 0.000 0.867 171 N CB -1.065 37.450 38.487 0.046 0.000 1.027 171 N HN 0.225 nan 8.380 nan 0.000 0.435 172 V N 0.388 120.352 119.914 0.083 0.000 2.546 172 V HA 0.050 4.170 4.120 0.000 0.000 0.254 172 V C 0.772 176.919 176.094 0.089 0.000 1.076 172 V CA 1.667 64.024 62.300 0.095 0.000 1.087 172 V CB -1.497 30.410 31.823 0.140 0.000 0.674 172 V HN 0.729 nan 8.190 nan 0.000 0.470 173 G N -0.098 108.758 108.800 0.093 0.000 3.115 173 G HA2 0.215 4.175 3.960 0.000 0.000 0.291 173 G HA3 0.215 4.175 3.960 0.000 0.000 0.291 173 G C -0.358 174.596 174.900 0.089 0.000 1.012 173 G CA -0.011 45.139 45.100 0.083 0.000 0.929 173 G HN 1.775 nan 8.290 nan 0.000 0.413 174 A N 2.770 125.654 122.820 0.107 0.000 2.319 174 A HA 0.834 5.154 4.320 0.000 0.000 0.310 174 A C 0.203 177.827 177.584 0.067 0.000 1.152 174 A CA -0.463 51.638 52.037 0.106 0.000 0.783 174 A CB 1.101 20.216 19.000 0.191 0.000 1.184 174 A HN 0.699 nan 8.150 nan 0.000 0.474 175 E N 1.543 121.760 120.200 0.028 0.000 2.250 175 E HA 0.306 4.656 4.350 0.000 0.000 0.265 175 E C 0.375 176.969 176.600 -0.011 0.000 1.033 175 E CA -0.858 55.547 56.400 0.008 0.000 0.888 175 E CB 1.068 30.767 29.700 -0.000 0.000 1.151 175 E HN 0.527 nan 8.360 nan 0.000 0.412 176 I N 1.689 122.238 120.570 -0.034 0.000 2.264 176 I HA -0.174 3.996 4.170 0.000 0.000 0.248 176 I C 2.094 178.183 176.117 -0.047 0.000 1.111 176 I CA 1.577 62.840 61.300 -0.061 0.000 1.382 176 I CB -0.968 36.973 38.000 -0.099 0.000 1.060 176 I HN 0.784 nan 8.210 nan 0.000 0.418 177 G N -0.222 108.552 108.800 -0.042 0.000 2.446 177 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 177 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 177 G C 1.370 176.229 174.900 -0.069 0.000 1.168 177 G CA 1.062 46.132 45.100 -0.050 0.000 0.771 177 G HN 0.322 nan 8.290 nan 0.000 0.551 178 D N 0.465 120.818 120.400 -0.079 0.000 2.170 178 D HA -0.182 4.458 4.640 0.000 0.000 0.193 178 D C 2.618 178.805 176.300 -0.188 0.000 1.004 178 D CA 1.078 54.991 54.000 -0.144 0.000 0.860 178 D CB -0.210 40.514 40.800 -0.127 0.000 0.931 178 D HN 0.137 nan 8.370 nan 0.000 0.448 179 M N 0.194 119.756 119.600 -0.064 0.000 2.204 179 M HA -0.153 4.327 4.480 0.000 0.000 0.255 179 M C 2.543 178.829 176.300 -0.023 0.000 1.073 179 M CA 1.939 57.254 55.300 0.025 0.000 1.084 179 M CB -1.988 30.633 32.600 0.035 0.000 1.289 179 M HN 0.158 nan 8.290 nan 0.000 0.419 180 G N 0.296 109.066 108.800 -0.051 0.000 2.596 180 G HA2 -0.304 3.656 3.960 0.000 0.000 0.223 180 G HA3 -0.304 3.656 3.960 0.000 0.000 0.223 180 G C 1.799 176.655 174.900 -0.074 0.000 1.120 180 G CA 1.554 46.623 45.100 -0.052 0.000 0.752 180 G HN 0.525 nan 8.290 nan 0.000 0.596 181 K N -0.679 119.631 120.400 -0.151 0.000 2.063 181 K HA -0.029 4.291 4.320 0.000 0.000 0.208 181 K C 0.937 177.457 176.600 -0.133 0.000 1.048 181 K CA 0.539 56.711 56.287 -0.192 0.000 0.928 181 K CB -0.192 32.113 32.500 -0.325 0.000 0.713 181 K HN 0.484 nan 8.250 nan 0.000 0.442 182 Y N -0.030 120.240 120.300 -0.049 0.000 2.258 182 Y HA 0.216 4.766 4.550 -0.000 0.000 0.345 182 Y C 0.278 176.130 175.900 -0.081 0.000 1.303 182 Y CA -0.804 57.257 58.100 -0.064 0.000 1.537 182 Y CB 0.735 39.149 38.460 -0.077 0.000 1.383 182 Y HN 0.066 nan 8.280 nan 0.000 0.606 183 A N 1.021 123.904 122.820 0.104 0.000 2.596 183 A HA 0.436 4.756 4.320 0.000 0.000 0.305 183 A C -1.805 175.735 177.584 -0.073 0.000 1.032 183 A CA -0.885 51.141 52.037 -0.019 0.000 0.776 183 A CB 0.192 19.168 19.000 -0.040 0.000 1.253 183 A HN 0.664 nan 8.150 nan 0.000 0.402 184 L N 1.577 122.737 121.223 -0.106 0.000 2.421 184 L HA 0.989 5.329 4.340 0.000 0.000 0.263 184 L C -0.284 176.536 176.870 -0.083 0.000 1.122 184 L CA -0.176 54.606 54.840 -0.098 0.000 0.804 184 L CB 0.532 42.537 42.059 -0.090 0.000 1.150 184 L HN 0.892 nan 8.230 nan 0.000 0.457 185 I N 0.708 121.275 120.570 -0.005 0.000 3.239 185 I HA 0.949 5.119 4.170 0.000 0.000 0.314 185 I C -0.387 175.857 176.117 0.211 0.000 1.126 185 I CA -1.005 60.314 61.300 0.032 0.000 0.973 185 I CB 1.804 39.786 38.000 -0.029 0.000 1.252 185 I HN 0.756 nan 8.210 nan 0.000 0.463 186 V N -0.015 120.079 119.914 0.300 0.000 3.077 186 V HA 0.686 4.806 4.120 0.000 0.000 0.299 186 V C -2.191 174.211 176.094 0.514 0.000 1.276 186 V CA -0.620 61.942 62.300 0.437 0.000 0.993 186 V CB 1.682 33.734 31.823 0.381 0.000 1.076 186 V HN 1.108 nan 8.190 nan 0.000 0.434 187 Y N 2.607 123.162 120.300 0.425 0.000 2.331 187 Y HA 0.714 5.264 4.550 -0.000 0.000 0.326 187 Y C 0.037 176.064 175.900 0.211 0.000 1.020 187 Y CA -0.423 57.880 58.100 0.338 0.000 1.136 187 Y CB 2.117 40.851 38.460 0.458 0.000 1.157 187 Y HN 0.977 nan 8.280 nan 0.000 0.444 188 S N 6.830 122.278 115.700 -0.420 0.000 2.494 188 S HA 0.109 4.579 4.470 0.000 0.000 0.312 188 S C 1.312 175.513 174.600 -0.666 0.000 1.121 188 S CA -0.293 57.699 58.200 -0.346 0.000 1.068 188 S CB -0.027 63.083 63.200 -0.150 0.000 1.141 188 S HN 0.879 nan 8.310 nan 0.000 0.527 189 K N 3.338 123.414 120.400 -0.541 0.000 2.097 189 K HA -0.139 4.181 4.320 0.000 0.000 0.206 189 K C 0.045 176.528 176.600 -0.196 0.000 1.049 189 K CA 2.200 58.247 56.287 -0.401 0.000 0.933 189 K CB 0.111 32.463 32.500 -0.247 0.000 0.717 189 K HN 0.700 nan 8.250 nan 0.000 0.442 190 D N -1.409 118.915 120.400 -0.128 0.000 3.050 190 D HA -0.007 4.633 4.640 0.000 0.000 0.281 190 D C 0.218 176.484 176.300 -0.056 0.000 1.246 190 D CA -0.228 53.730 54.000 -0.071 0.000 1.073 190 D CB -0.172 40.602 40.800 -0.043 0.000 1.382 190 D HN 0.148 nan 8.370 nan 0.000 0.433 191 D N 0.602 120.975 120.400 -0.045 0.000 2.294 191 D HA 0.296 4.936 4.640 0.000 0.000 0.250 191 D C -0.190 176.091 176.300 -0.030 0.000 1.058 191 D CA -0.850 53.130 54.000 -0.033 0.000 0.950 191 D CB 1.514 42.295 40.800 -0.032 0.000 1.158 191 D HN -0.058 nan 8.370 nan 0.000 0.453 192 V N 2.275 122.176 119.914 -0.021 0.000 2.326 192 V HA 0.223 4.343 4.120 0.000 0.000 0.249 192 V C 0.544 176.636 176.094 -0.002 0.000 1.114 192 V CA -0.912 61.378 62.300 -0.017 0.000 1.028 192 V CB -0.514 31.302 31.823 -0.012 0.000 1.170 192 V HN 0.576 nan 8.190 nan 0.000 0.494 193 L N 3.089 124.319 121.223 0.011 0.000 2.559 193 L HA 0.236 4.576 4.340 0.000 0.000 0.282 193 L C 0.404 177.277 176.870 0.005 0.000 1.232 193 L CA 0.877 55.742 54.840 0.042 0.000 0.885 193 L CB 0.485 42.581 42.059 0.061 0.000 1.131 193 L HN 0.707 nan 8.230 nan 0.000 0.498 194 E N 2.510 122.718 120.200 0.013 0.000 2.232 194 E HA 0.501 4.851 4.350 0.000 0.000 0.264 194 E C 0.594 177.167 176.600 -0.045 0.000 0.973 194 E CA 0.195 56.585 56.400 -0.017 0.000 0.849 194 E CB 1.773 31.471 29.700 -0.004 0.000 1.198 194 E HN 0.693 nan 8.360 nan 0.000 0.407 195 A N 1.529 124.306 122.820 -0.071 0.000 2.015 195 A HA -0.145 4.175 4.320 0.000 0.000 0.219 195 A C 1.219 178.766 177.584 -0.061 0.000 1.163 195 A CA 1.670 53.646 52.037 -0.102 0.000 0.646 195 A CB -0.399 18.540 19.000 -0.101 0.000 0.806 195 A HN 0.679 nan 8.150 nan 0.000 0.448 196 D N -0.673 119.710 120.400 -0.028 0.000 2.349 196 D HA -0.071 4.569 4.640 0.000 0.000 0.215 196 D C 1.283 177.595 176.300 0.020 0.000 1.016 196 D CA 0.476 54.473 54.000 -0.006 0.000 0.870 196 D CB -0.365 40.435 40.800 -0.000 0.000 0.917 196 D HN 0.570 nan 8.370 nan 0.000 0.524 197 E N -0.335 119.886 120.200 0.034 0.000 2.204 197 E HA -0.009 4.341 4.350 0.000 0.000 0.194 197 E C 0.990 177.634 176.600 0.075 0.000 0.989 197 E CA 0.592 57.060 56.400 0.113 0.000 0.824 197 E CB 0.169 29.977 29.700 0.179 0.000 0.756 197 E HN 0.376 nan 8.360 nan 0.000 0.477 198 M N -1.881 117.706 119.600 -0.022 0.000 3.069 198 M HA 0.299 4.779 4.480 0.000 0.000 0.274 198 M C -2.366 173.891 176.300 -0.071 0.000 1.146 198 M CA -0.643 54.608 55.300 -0.081 0.000 0.807 198 M CB 2.163 34.611 32.600 -0.253 0.000 1.621 198 M HN -0.252 nan 8.290 nan 0.000 0.521 199 V N 2.472 122.356 119.914 -0.051 0.000 2.777 199 V HA 0.761 4.881 4.120 0.000 0.000 0.306 199 V C -1.863 174.205 176.094 -0.043 0.000 1.112 199 V CA -0.450 61.816 62.300 -0.055 0.000 0.917 199 V CB 2.128 33.935 31.823 -0.026 0.000 1.018 199 V HN 0.840 nan 8.190 nan 0.000 0.426 200 I N 5.999 126.505 120.570 -0.106 0.000 2.460 200 I HA 0.604 4.774 4.170 0.000 0.000 0.298 200 I C -0.635 175.365 176.117 -0.196 0.000 0.989 200 I CA -0.223 61.043 61.300 -0.058 0.000 1.173 200 I CB 1.799 39.784 38.000 -0.025 0.000 1.338 200 I HN 0.638 nan 8.210 nan 0.000 0.456 201 H N 5.283 124.332 119.070 -0.035 0.000 2.505 201 H HA 0.653 5.209 4.556 0.000 0.000 0.338 201 H C -0.653 174.657 175.328 -0.029 0.000 1.057 201 H CA -0.662 55.376 56.048 -0.017 0.000 1.202 201 H CB 1.771 31.525 29.762 -0.014 0.000 1.466 201 H HN 0.571 nan 8.280 nan 0.000 0.499 202 I N 2.081 122.695 120.570 0.073 0.000 2.382 202 I HA 0.407 4.577 4.170 0.000 0.000 0.286 202 I C -1.162 174.995 176.117 0.065 0.000 1.002 202 I CA -0.693 60.625 61.300 0.030 0.000 1.135 202 I CB 1.145 39.133 38.000 -0.019 0.000 1.288 202 I HN 0.433 nan 8.210 nan 0.000 0.448 203 D N 8.105 128.538 120.400 0.056 0.000 2.175 203 D HA 0.444 5.084 4.640 0.000 0.000 0.248 203 D C -0.596 175.766 176.300 0.103 0.000 1.047 203 D CA -0.074 53.992 54.000 0.110 0.000 0.883 203 D CB 2.781 43.574 40.800 -0.012 0.000 1.180 203 D HN 0.396 nan 8.370 nan 0.000 0.438 204 I N 1.550 122.248 120.570 0.214 0.000 2.420 204 I HA 0.073 4.243 4.170 0.000 0.000 0.282 204 I C 0.135 176.423 176.117 0.286 0.000 1.019 204 I CA -0.647 60.777 61.300 0.208 0.000 1.130 204 I CB 1.556 39.672 38.000 0.194 0.000 1.262 204 I HN 0.170 nan 8.210 nan 0.000 0.454 205 E N 6.290 126.607 120.200 0.196 0.000 2.290 205 E HA 0.441 4.791 4.350 0.000 0.000 0.277 205 E C -0.785 175.907 176.600 0.154 0.000 1.035 205 E CA 0.219 56.732 56.400 0.188 0.000 0.873 205 E CB 0.392 30.218 29.700 0.211 0.000 1.029 205 E HN 0.662 nan 8.360 nan 0.000 0.419 206 H N 0.262 119.246 119.070 -0.144 0.000 2.932 206 H HA 0.265 4.821 4.556 0.000 0.000 0.307 206 H C -1.278 173.355 175.328 -1.158 0.000 1.391 206 H CA -1.209 54.467 56.048 -0.619 0.000 1.130 206 H CB 0.287 29.883 29.762 -0.278 0.000 1.836 206 H HN 0.395 nan 8.280 nan 0.000 0.522 207 Q N 1.277 120.453 119.800 -1.039 0.000 2.337 207 Q HA 0.239 4.579 4.340 0.000 0.000 0.270 207 Q C -0.325 175.572 176.000 -0.171 0.000 1.002 207 Q CA -0.579 54.853 55.803 -0.618 0.000 0.888 207 Q CB 1.094 29.706 28.738 -0.210 0.000 1.222 207 Q HN 0.430 nan 8.270 nan 0.000 0.400 208 R N 1.735 122.168 120.500 -0.111 0.000 2.638 208 R HA 0.073 4.413 4.340 0.000 0.000 0.268 208 R C 0.164 176.420 176.300 -0.074 0.000 1.006 208 R CA 0.270 56.321 56.100 -0.082 0.000 1.088 208 R CB 0.225 30.504 30.300 -0.035 0.000 0.950 208 R HN 0.594 nan 8.270 nan 0.000 0.419 209 I N 3.605 124.106 120.570 -0.117 0.000 2.612 209 I HA 0.162 4.332 4.170 0.000 0.000 0.295 209 I C -1.638 174.338 176.117 -0.234 0.000 1.011 209 I CA -2.355 58.773 61.300 -0.287 0.000 1.326 209 I CB 1.371 39.103 38.000 -0.447 0.000 1.427 209 I HN 0.336 nan 8.210 nan 0.000 0.537 210 P HA -0.030 nan 4.420 nan 0.000 0.261 210 P C -0.827 176.424 177.300 -0.081 0.000 1.183 210 P CA 0.120 63.158 63.100 -0.102 0.000 0.761 210 P CB 0.401 32.094 31.700 -0.012 0.000 0.785 211 S N 2.683 118.357 115.700 -0.042 0.000 2.422 211 S HA 0.587 5.057 4.470 0.000 0.000 0.298 211 S C 0.007 174.603 174.600 -0.006 0.000 1.118 211 S CA -0.704 57.479 58.200 -0.029 0.000 1.083 211 S CB -0.108 63.076 63.200 -0.026 0.000 0.971 211 S HN 0.519 nan 8.310 nan 0.000 0.478 212 A N 4.019 126.840 122.820 0.001 0.000 2.440 212 A HA 0.494 4.814 4.320 0.000 0.000 0.251 212 A C 0.818 178.406 177.584 0.006 0.000 1.089 212 A CA -0.238 51.806 52.037 0.012 0.000 0.779 212 A CB 0.137 19.148 19.000 0.019 0.000 1.022 212 A HN 1.274 nan 8.150 nan 0.000 0.492 213 S N 0.843 116.548 115.700 0.008 0.000 2.592 213 S HA 0.525 4.995 4.470 0.000 0.000 0.243 213 S C -0.195 174.408 174.600 0.007 0.000 1.160 213 S CA -0.230 57.974 58.200 0.006 0.000 1.145 213 S CB 0.022 63.224 63.200 0.005 0.000 0.909 213 S HN 0.697 nan 8.310 nan 0.000 0.487 214 T N 2.601 117.159 114.554 0.008 0.000 3.933 214 T HA 0.247 4.597 4.350 0.000 0.000 0.357 214 T C -0.469 174.236 174.700 0.008 0.000 1.077 214 T CA -0.714 61.391 62.100 0.007 0.000 1.082 214 T CB 0.764 69.637 68.868 0.008 0.000 1.158 214 T HN 0.337 nan 8.240 nan 0.000 0.472 215 L N 3.916 125.143 121.223 0.006 0.000 2.543 215 L HA 0.145 4.485 4.340 0.000 0.000 0.285 215 L C -1.163 175.711 176.870 0.007 0.000 1.236 215 L CA -0.941 53.903 54.840 0.006 0.000 0.871 215 L CB -0.764 41.298 42.059 0.005 0.000 1.121 215 L HN 0.498 nan 8.230 nan 0.000 0.501 216 P HA -0.134 nan 4.420 nan 0.000 0.282 216 P C 0.032 177.336 177.300 0.006 0.000 1.488 216 P CA -0.167 62.938 63.100 0.007 0.000 1.133 216 P CB 0.051 31.755 31.700 0.007 0.000 0.900 217 V N 0.000 119.917 119.914 0.005 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.302 62.300 0.004 0.000 1.235 217 V CB 0.000 31.824 31.823 0.002 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556