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 3brm_1_B DATA FIRST_RESID 13 DATA SEQUENCE NPALQLHDWV EYYRPFAANG QSANYIPALG KVNDSQLGIC VLEPDGTXIH DATA SEQUENCE AGDWNVSFTX QSISKVISFI AACXSRGIPY VLDRVDVEPX XXXXXXXXXX DATA SEQUENCE XXXXXXXPFN PXINAGALTI ASILPGESAY EKLEFLYSVX ETLIGKRPRI DATA SEQUENCE HEEVFRSEWE TAHRNRALAY YLKETNFLEA EVEETLEVYL KQCAXESTTE DATA SEQUENCE DIALIGLILA HDGYHPIRHE QVIPKDVAKL AKALXLTCGX YNASGKYAAF DATA SEQUENCE VGVPAKSGVS GGIXALVPPX XXXXQPFQSG CGIGIYGPAI DEYGNSLTGG DATA SEQUENCE XLLKHXAQEW ELSIF 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.464 175.510 -0.076 0.000 1.280 13 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 13 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 14 P HA -0.110 nan 4.420 nan 0.000 0.216 14 P C 1.114 178.436 177.300 0.036 0.000 1.150 14 P CA 1.543 64.627 63.100 -0.026 0.000 0.843 14 P CB 0.345 31.853 31.700 -0.320 0.000 0.787 15 A N -0.580 122.217 122.820 -0.039 0.000 1.877 15 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 15 A C 2.234 179.782 177.584 -0.060 0.000 1.186 15 A CA 1.476 53.484 52.037 -0.049 0.000 0.620 15 A CB -1.568 17.378 19.000 -0.091 0.000 0.822 15 A HN 0.116 nan 8.150 nan 0.000 0.443 16 L N -0.848 120.323 121.223 -0.087 0.000 2.056 16 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 16 L C 2.940 179.703 176.870 -0.178 0.000 1.078 16 L CA 1.526 56.310 54.840 -0.094 0.000 0.749 16 L CB -0.761 41.246 42.059 -0.086 0.000 0.901 16 L HN 0.524 nan 8.230 nan 0.000 0.433 17 Q N 0.110 119.713 119.800 -0.328 0.000 2.030 17 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 17 Q C 2.367 177.668 176.000 -1.164 0.000 0.986 17 Q CA 1.429 56.681 55.803 -0.918 0.000 0.843 17 Q CB -0.290 27.860 28.738 -0.981 0.000 0.904 17 Q HN 0.494 nan 8.270 nan 0.000 0.420 18 L N 0.220 121.120 121.223 -0.538 0.000 2.127 18 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 18 L C 2.725 179.575 176.870 -0.033 0.000 1.089 18 L CA 1.165 55.906 54.840 -0.164 0.000 0.757 18 L CB -0.719 41.402 42.059 0.103 0.000 0.899 18 L HN 0.455 nan 8.230 nan 0.000 0.434 19 H N 0.350 119.350 119.070 -0.116 0.000 2.357 19 H HA -0.167 4.389 4.556 -0.000 0.000 0.301 19 H C 1.544 176.862 175.328 -0.018 0.000 1.082 19 H CA 1.796 57.827 56.048 -0.029 0.000 1.342 19 H CB 0.218 29.960 29.762 -0.033 0.000 1.389 19 H HN 0.338 nan 8.280 nan 0.000 0.511 20 D N 0.028 120.388 120.400 -0.067 0.000 2.144 20 D HA -0.144 4.495 4.640 -0.000 0.000 0.200 20 D C 2.183 178.534 176.300 0.085 0.000 0.978 20 D CA 0.624 54.605 54.000 -0.030 0.000 0.833 20 D CB -0.449 40.331 40.800 -0.034 0.000 0.961 20 D HN 0.486 nan 8.370 nan 0.000 0.470 21 W N 1.082 122.343 121.300 -0.064 0.000 2.418 21 W HA -0.008 4.652 4.660 -0.000 0.000 0.292 21 W C 2.280 178.857 176.519 0.097 0.000 1.213 21 W CA -0.009 57.290 57.345 -0.077 0.000 1.283 21 W CB -1.273 28.105 29.460 -0.135 0.000 1.119 21 W HN -0.144 nan 8.180 nan 0.000 0.542 22 V N 0.719 120.792 119.914 0.265 0.000 2.358 22 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 22 V C 2.370 178.528 176.094 0.108 0.000 1.047 22 V CA 1.865 64.280 62.300 0.192 0.000 1.035 22 V CB -0.751 31.145 31.823 0.121 0.000 0.658 22 V HN 0.073 nan 8.190 nan 0.000 0.452 23 E N -0.454 119.740 120.200 -0.009 0.000 2.049 23 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 23 E C 2.130 178.759 176.600 0.049 0.000 1.007 23 E CA 2.122 58.505 56.400 -0.029 0.000 0.809 23 E CB -0.378 29.261 29.700 -0.103 0.000 0.749 23 E HN 0.757 nan 8.360 nan 0.000 0.450 24 Y N 0.105 120.374 120.300 -0.052 0.000 2.145 24 Y HA -0.261 4.289 4.550 -0.001 0.000 0.286 24 Y C 1.924 177.808 175.900 -0.027 0.000 1.145 24 Y CA 1.633 59.659 58.100 -0.123 0.000 1.148 24 Y CB -0.312 37.968 38.460 -0.300 0.000 0.981 24 Y HN 0.019 nan 8.280 nan 0.000 0.507 25 Y N -0.376 120.054 120.300 0.217 0.000 2.490 25 Y HA 0.077 4.627 4.550 -0.000 0.000 0.285 25 Y C 2.581 178.605 175.900 0.207 0.000 1.117 25 Y CA 0.688 58.927 58.100 0.232 0.000 1.262 25 Y CB -0.570 37.979 38.460 0.148 0.000 1.043 25 Y HN 0.013 nan 8.280 nan 0.000 0.553 26 R N 0.672 121.306 120.500 0.225 0.000 2.112 26 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 26 R C -0.776 175.562 176.300 0.063 0.000 1.137 26 R CA 2.232 58.403 56.100 0.119 0.000 0.944 26 R CB -1.359 28.978 30.300 0.063 0.000 0.857 26 R HN 0.198 nan 8.270 nan 0.000 0.435 27 P HA -0.161 nan 4.420 nan 0.000 0.218 27 P C 0.599 177.804 177.300 -0.158 0.000 1.146 27 P CA 1.366 64.373 63.100 -0.155 0.000 0.820 27 P CB -0.161 31.344 31.700 -0.325 0.000 0.778 28 F N -0.617 119.303 119.950 -0.051 0.000 2.641 28 F HA -0.017 4.509 4.527 -0.000 0.000 0.298 28 F C 2.232 178.015 175.800 -0.028 0.000 1.146 28 F CA 0.643 58.624 58.000 -0.031 0.000 1.464 28 F CB -1.135 37.871 39.000 0.010 0.000 1.101 28 F HN -0.088 nan 8.300 nan 0.000 0.585 29 A N 0.265 123.149 122.820 0.108 0.000 2.125 29 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 29 A C 2.408 179.999 177.584 0.011 0.000 1.156 29 A CA 1.293 53.355 52.037 0.041 0.000 0.671 29 A CB -0.954 18.049 19.000 0.005 0.000 0.794 29 A HN 0.304 nan 8.150 nan 0.000 0.459 30 A N 0.167 122.985 122.820 -0.003 0.000 2.125 30 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 30 A C 1.723 179.306 177.584 -0.002 0.000 1.156 30 A CA 1.445 53.471 52.037 -0.018 0.000 0.671 30 A CB -0.444 18.526 19.000 -0.050 0.000 0.794 30 A HN 0.569 nan 8.150 nan 0.000 0.459 31 N N -0.407 118.310 118.700 0.028 0.000 2.422 31 N HA 0.074 4.813 4.740 -0.000 0.000 0.181 31 N C 0.858 176.375 175.510 0.012 0.000 1.080 31 N CA 1.003 54.072 53.050 0.032 0.000 0.893 31 N CB 0.363 38.896 38.487 0.077 0.000 0.973 31 N HN 0.489 nan 8.380 nan 0.000 0.456 32 G N -0.631 108.172 108.800 0.006 0.000 3.176 32 G HA2 0.515 4.474 3.960 -0.000 0.000 0.272 32 G HA3 0.515 4.474 3.960 -0.000 0.000 0.272 32 G C -1.273 173.617 174.900 -0.017 0.000 1.349 32 G CA -0.157 44.937 45.100 -0.010 0.000 0.953 32 G HN 0.041 nan 8.290 nan 0.000 0.559 33 Q N -0.759 119.028 119.800 -0.023 0.000 2.685 33 Q HA 0.435 4.774 4.340 -0.000 0.000 0.301 33 Q C -0.892 175.090 176.000 -0.029 0.000 0.924 33 Q CA -0.511 55.277 55.803 -0.025 0.000 0.755 33 Q CB 0.846 29.572 28.738 -0.019 0.000 1.470 33 Q HN 0.507 nan 8.270 nan 0.000 0.434 34 S N 0.470 116.151 115.700 -0.030 0.000 2.580 34 S HA 0.460 4.930 4.470 -0.000 0.000 0.266 34 S C 0.158 174.746 174.600 -0.019 0.000 1.354 34 S CA 0.219 58.400 58.200 -0.032 0.000 1.008 34 S CB 0.279 63.462 63.200 -0.028 0.000 0.898 34 S HN 0.704 nan 8.310 nan 0.000 0.555 35 A N 1.360 124.165 122.820 -0.026 0.000 2.483 35 A HA 0.217 4.537 4.320 -0.000 0.000 0.238 35 A C 0.916 178.475 177.584 -0.040 0.000 1.070 35 A CA -0.236 51.787 52.037 -0.024 0.000 0.770 35 A CB -0.045 18.897 19.000 -0.097 0.000 1.008 35 A HN 0.805 nan 8.150 nan 0.000 0.497 36 N N -0.595 118.115 118.700 0.017 0.000 2.445 36 N HA -0.013 4.727 4.740 -0.000 0.000 0.204 36 N C 1.329 176.852 175.510 0.022 0.000 1.098 36 N CA 1.259 54.321 53.050 0.020 0.000 0.859 36 N CB -0.072 38.447 38.487 0.054 0.000 1.249 36 N HN 0.849 nan 8.380 nan 0.000 0.462 37 Y N 0.382 120.675 120.300 -0.012 0.000 2.571 37 Y HA 0.371 4.920 4.550 -0.000 0.000 0.294 37 Y C 0.142 176.034 175.900 -0.014 0.000 1.141 37 Y CA 0.123 58.216 58.100 -0.011 0.000 1.308 37 Y CB -0.412 38.044 38.460 -0.008 0.000 1.002 37 Y HN -0.174 nan 8.280 nan 0.000 0.551 38 I N 4.015 124.287 120.570 -0.497 0.000 2.359 38 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 38 I C -1.658 174.344 176.117 -0.192 0.000 1.018 38 I CA -2.360 58.739 61.300 -0.335 0.000 1.173 38 I CB 1.672 39.414 38.000 -0.430 0.000 1.326 38 I HN -0.153 nan 8.210 nan 0.000 0.462 39 P HA -0.163 nan 4.420 nan 0.000 0.217 39 P C 1.310 178.572 177.300 -0.064 0.000 1.150 39 P CA 1.038 64.099 63.100 -0.066 0.000 0.832 39 P CB 0.338 32.016 31.700 -0.038 0.000 0.787 40 A N -1.202 121.573 122.820 -0.076 0.000 2.216 40 A HA -0.051 4.268 4.320 -0.000 0.000 0.214 40 A C 2.020 179.547 177.584 -0.095 0.000 1.160 40 A CA 0.856 52.849 52.037 -0.074 0.000 0.725 40 A CB -1.218 17.731 19.000 -0.084 0.000 0.784 40 A HN 0.146 nan 8.150 nan 0.000 0.472 41 L N -1.752 119.408 121.223 -0.105 0.000 2.515 41 L HA 0.259 4.599 4.340 -0.000 0.000 0.223 41 L C 2.274 179.109 176.870 -0.058 0.000 1.079 41 L CA 1.240 56.025 54.840 -0.091 0.000 0.857 41 L CB -0.234 41.745 42.059 -0.132 0.000 1.050 41 L HN 0.299 nan 8.230 nan 0.000 0.476 42 G N -0.796 107.969 108.800 -0.058 0.000 2.625 42 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.214 42 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.214 42 G C 1.352 176.242 174.900 -0.017 0.000 1.132 42 G CA 0.298 45.377 45.100 -0.034 0.000 0.782 42 G HN 0.357 nan 8.290 nan 0.000 0.538 43 K N -0.044 120.349 120.400 -0.012 0.000 2.404 43 K HA 0.231 4.550 4.320 -0.000 0.000 0.194 43 K C 0.226 176.836 176.600 0.017 0.000 1.023 43 K CA -0.277 56.012 56.287 0.003 0.000 1.094 43 K CB 0.972 33.475 32.500 0.006 0.000 0.841 43 K HN 0.144 nan 8.250 nan 0.000 0.523 44 V N 2.129 122.057 119.914 0.022 0.000 2.834 44 V HA 0.025 4.144 4.120 -0.000 0.000 0.301 44 V C 0.278 176.393 176.094 0.035 0.000 1.066 44 V CA -1.102 61.227 62.300 0.049 0.000 1.052 44 V CB 1.006 32.877 31.823 0.081 0.000 1.021 44 V HN 0.223 nan 8.190 nan 0.000 0.480 45 N N 1.783 120.513 118.700 0.049 0.000 2.452 45 N HA 0.010 4.750 4.740 -0.000 0.000 0.266 45 N C 0.428 175.937 175.510 -0.001 0.000 1.175 45 N CA 0.202 53.269 53.050 0.028 0.000 0.945 45 N CB 0.949 39.460 38.487 0.040 0.000 1.063 45 N HN 0.769 nan 8.380 nan 0.000 0.472 46 D N 1.334 121.723 120.400 -0.018 0.000 2.305 46 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 46 D C 0.871 177.141 176.300 -0.051 0.000 0.974 46 D CA 0.674 54.648 54.000 -0.044 0.000 0.871 46 D CB 0.366 41.148 40.800 -0.031 0.000 0.947 46 D HN 0.445 nan 8.370 nan 0.000 0.516 47 S N -0.329 115.353 115.700 -0.030 0.000 2.603 47 S HA 0.065 4.535 4.470 -0.000 0.000 0.220 47 S C 0.353 174.940 174.600 -0.021 0.000 0.967 47 S CA -0.081 58.106 58.200 -0.022 0.000 0.920 47 S CB -0.068 63.127 63.200 -0.009 0.000 0.773 47 S HN 0.338 nan 8.310 nan 0.000 0.529 48 Q N 1.256 121.030 119.800 -0.044 0.000 2.337 48 Q HA 0.291 4.631 4.340 -0.000 0.000 0.270 48 Q C -0.719 175.224 176.000 -0.095 0.000 1.002 48 Q CA 0.518 56.300 55.803 -0.035 0.000 0.888 48 Q CB 0.637 29.369 28.738 -0.010 0.000 1.222 48 Q HN 0.189 nan 8.270 nan 0.000 0.400 49 L N 1.607 122.833 121.223 0.004 0.000 2.543 49 L HA 0.727 5.067 4.340 -0.000 0.000 0.265 49 L C -1.172 175.785 176.870 0.144 0.000 0.945 49 L CA -0.077 54.779 54.840 0.027 0.000 0.869 49 L CB 1.801 43.894 42.059 0.056 0.000 1.294 49 L HN 0.779 nan 8.230 nan 0.000 0.405 50 G N 4.129 113.049 108.800 0.201 0.000 2.690 50 G HA2 0.722 4.682 3.960 -0.000 0.000 0.291 50 G HA3 0.722 4.682 3.960 -0.000 0.000 0.291 50 G C -2.219 172.859 174.900 0.297 0.000 1.403 50 G CA -0.513 44.766 45.100 0.298 0.000 0.864 50 G HN 0.624 nan 8.290 nan 0.000 0.480 51 I N -0.655 120.115 120.570 0.334 0.000 2.841 51 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 51 I C -1.407 174.888 176.117 0.298 0.000 1.304 51 I CA -0.718 60.751 61.300 0.282 0.000 1.019 51 I CB 2.020 40.160 38.000 0.233 0.000 1.282 51 I HN 0.797 nan 8.210 nan 0.000 0.432 52 C N 7.109 126.557 119.300 0.248 0.000 2.609 52 C HA 0.857 5.317 4.460 -0.000 0.000 0.313 52 C C -1.288 173.758 174.990 0.094 0.000 1.175 52 C CA -0.223 58.905 59.018 0.184 0.000 1.434 52 C CB 1.149 29.049 27.740 0.267 0.000 2.005 52 C HN 0.571 nan 8.230 nan 0.000 0.471 53 V N 6.193 126.114 119.914 0.012 0.000 2.540 53 V HA 0.584 4.703 4.120 -0.000 0.000 0.302 53 V C -0.461 175.579 176.094 -0.091 0.000 1.035 53 V CA -0.493 61.749 62.300 -0.096 0.000 0.873 53 V CB 1.609 33.270 31.823 -0.271 0.000 0.992 53 V HN 0.824 nan 8.190 nan 0.000 0.428 54 L N 3.819 124.990 121.223 -0.087 0.000 2.333 54 L HA 0.578 4.918 4.340 -0.000 0.000 0.280 54 L C 0.045 176.887 176.870 -0.047 0.000 1.004 54 L CA -0.055 54.757 54.840 -0.047 0.000 0.820 54 L CB 1.719 43.764 42.059 -0.023 0.000 1.247 54 L HN 0.684 nan 8.230 nan 0.000 0.416 55 E N 4.981 125.179 120.200 -0.003 0.000 2.227 55 E HA 0.291 4.641 4.350 -0.000 0.000 0.268 55 E C -1.758 174.850 176.600 0.015 0.000 0.990 55 E CA -1.756 54.671 56.400 0.044 0.000 0.856 55 E CB 1.306 31.067 29.700 0.103 0.000 1.159 55 E HN 0.378 nan 8.360 nan 0.000 0.401 56 P HA -0.151 nan 4.420 nan 0.000 0.226 56 P C 0.481 177.765 177.300 -0.025 0.000 1.153 56 P CA 1.094 64.151 63.100 -0.071 0.000 0.777 56 P CB 0.140 31.752 31.700 -0.146 0.000 0.794 57 D N -0.902 119.510 120.400 0.020 0.000 2.336 57 D HA 0.051 4.691 4.640 -0.000 0.000 0.229 57 D C 1.409 177.719 176.300 0.017 0.000 1.061 57 D CA 0.536 54.555 54.000 0.031 0.000 0.875 57 D CB -0.899 39.924 40.800 0.039 0.000 0.904 57 D HN 0.241 nan 8.370 nan 0.000 0.525 58 G N -0.411 108.390 108.800 0.002 0.000 2.175 58 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 58 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 58 G C 0.564 175.464 174.900 0.001 0.000 0.982 58 G CA 0.387 45.487 45.100 -0.001 0.000 0.641 58 G HN 0.487 nan 8.290 nan 0.000 0.527 62 H N 3.868 122.755 119.070 -0.305 0.000 2.865 62 H HA 0.965 5.520 4.556 -0.001 0.000 0.372 62 H C -1.262 173.952 175.328 -0.190 0.000 1.173 62 H CA -1.253 54.582 56.048 -0.355 0.000 1.147 62 H CB 2.653 31.767 29.762 -1.080 0.000 1.805 62 H HN 0.731 nan 8.280 nan 0.000 0.553 63 A N 0.565 123.498 122.820 0.188 0.000 2.594 63 A HA 0.667 4.986 4.320 -0.000 0.000 0.295 63 A C 0.468 178.250 177.584 0.330 0.000 1.071 63 A CA -0.024 52.157 52.037 0.241 0.000 0.685 63 A CB 1.342 20.452 19.000 0.183 0.000 1.285 63 A HN 1.560 nan 8.150 nan 0.000 0.405 64 G N 0.756 109.743 108.800 0.313 0.000 2.552 64 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.265 64 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.265 64 G C -0.305 174.805 174.900 0.352 0.000 1.234 64 G CA 0.284 45.551 45.100 0.279 0.000 0.944 64 G HN 0.993 nan 8.290 nan 0.000 0.568 65 D N 1.981 122.544 120.400 0.272 0.000 2.934 65 D HA 0.095 4.735 4.640 -0.000 0.000 0.237 65 D C 1.595 178.034 176.300 0.233 0.000 1.158 65 D CA 0.411 54.539 54.000 0.214 0.000 0.971 65 D CB -0.591 40.342 40.800 0.222 0.000 1.123 65 D HN 0.605 nan 8.370 nan 0.000 0.467 66 W N 0.320 121.702 121.300 0.137 0.000 2.678 66 W HA 0.036 4.696 4.660 -0.001 0.000 0.256 66 W C 0.298 176.861 176.519 0.073 0.000 1.280 66 W CA 0.005 57.428 57.345 0.130 0.000 1.345 66 W CB -0.289 29.245 29.460 0.123 0.000 1.118 66 W HN -0.048 nan 8.180 nan 0.000 0.629 67 N N 0.909 119.141 118.700 -0.780 0.000 2.291 67 N HA 0.078 4.818 4.740 -0.000 0.000 0.244 67 N C -0.911 174.324 175.510 -0.458 0.000 1.216 67 N CA -0.160 52.328 53.050 -0.936 0.000 0.879 67 N CB 0.465 38.005 38.487 -1.578 0.000 1.167 67 N HN -0.089 nan 8.380 nan 0.000 0.515 68 V N 0.553 120.317 119.914 -0.251 0.000 2.465 68 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 68 V C 0.182 176.163 176.094 -0.189 0.000 1.045 68 V CA -0.296 61.906 62.300 -0.162 0.000 0.938 68 V CB 1.167 32.971 31.823 -0.032 0.000 0.986 68 V HN 0.175 nan 8.190 nan 0.000 0.467 69 S N 6.897 122.480 115.700 -0.195 0.000 2.562 69 S HA 0.574 5.044 4.470 -0.000 0.000 0.281 69 S C -0.550 173.945 174.600 -0.174 0.000 1.333 69 S CA 0.002 58.042 58.200 -0.268 0.000 1.052 69 S CB 0.208 63.286 63.200 -0.202 0.000 0.884 69 S HN 0.726 nan 8.310 nan 0.000 0.506 70 F N -1.102 118.698 119.950 -0.249 0.000 2.711 70 F HA 0.697 5.223 4.527 -0.000 0.000 0.313 70 F C 0.155 175.913 175.800 -0.070 0.000 1.141 70 F CA -1.289 56.606 58.000 -0.175 0.000 0.941 70 F CB 0.400 39.201 39.000 -0.332 0.000 1.349 70 F HN 0.501 nan 8.300 nan 0.000 0.464 74 S N 1.049 116.829 115.700 0.134 0.000 2.419 74 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 74 S C 1.951 176.600 174.600 0.082 0.000 1.019 74 S CA 1.327 59.594 58.200 0.111 0.000 0.982 74 S CB -0.374 62.898 63.200 0.121 0.000 0.789 74 S HN 0.392 nan 8.310 nan 0.000 0.490 75 I N 2.199 122.834 120.570 0.108 0.000 2.290 75 I HA -0.285 3.884 4.170 -0.000 0.000 0.253 75 I C 2.526 178.693 176.117 0.084 0.000 1.112 75 I CA 1.497 62.856 61.300 0.099 0.000 1.377 75 I CB -0.738 37.347 38.000 0.142 0.000 1.060 75 I HN 0.392 nan 8.210 nan 0.000 0.428 76 S N 0.562 116.308 115.700 0.076 0.000 2.428 76 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 76 S C 1.817 176.475 174.600 0.096 0.000 1.014 76 S CA 0.507 58.748 58.200 0.069 0.000 0.957 76 S CB -0.318 62.904 63.200 0.037 0.000 0.784 76 S HN 0.425 nan 8.310 nan 0.000 0.499 77 K N 1.039 121.502 120.400 0.104 0.000 2.089 77 K HA -0.132 4.187 4.320 -0.000 0.000 0.210 77 K C 2.281 178.977 176.600 0.160 0.000 1.048 77 K CA 1.682 58.053 56.287 0.139 0.000 0.926 77 K CB -0.793 31.770 32.500 0.105 0.000 0.714 77 K HN 0.461 nan 8.250 nan 0.000 0.448 78 V N 0.636 120.625 119.914 0.125 0.000 2.548 78 V HA -0.158 3.961 4.120 -0.000 0.000 0.249 78 V C 1.845 178.063 176.094 0.208 0.000 1.055 78 V CA 1.177 63.575 62.300 0.165 0.000 1.065 78 V CB -0.321 31.562 31.823 0.100 0.000 0.681 78 V HN 0.126 nan 8.190 nan 0.000 0.462 79 I N 2.521 123.179 120.570 0.147 0.000 2.142 79 I HA -0.158 4.011 4.170 -0.000 0.000 0.240 79 I C 2.937 179.138 176.117 0.140 0.000 1.078 79 I CA 2.243 63.616 61.300 0.122 0.000 1.343 79 I CB -1.987 36.065 38.000 0.086 0.000 1.046 79 I HN 0.620 nan 8.210 nan 0.000 0.405 80 S N 0.999 116.797 115.700 0.162 0.000 2.402 80 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 80 S C 2.075 176.787 174.600 0.187 0.000 1.021 80 S CA 0.689 58.990 58.200 0.168 0.000 0.974 80 S CB -1.281 62.023 63.200 0.174 0.000 0.800 80 S HN 0.377 nan 8.310 nan 0.000 0.484 81 F N 2.658 122.668 119.950 0.100 0.000 2.069 81 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 81 F C 1.964 177.823 175.800 0.098 0.000 1.113 81 F CA 1.191 59.248 58.000 0.095 0.000 1.214 81 F CB -0.515 38.532 39.000 0.078 0.000 0.978 81 F HN 0.130 nan 8.300 nan 0.000 0.474 82 I N 0.310 120.886 120.570 0.010 0.000 2.127 82 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 82 I C 2.736 178.834 176.117 -0.031 0.000 1.075 82 I CA 1.374 62.650 61.300 -0.041 0.000 1.334 82 I CB -1.039 37.017 38.000 0.093 0.000 1.040 82 I HN 0.279 nan 8.210 nan 0.000 0.405 83 A N 0.716 123.572 122.820 0.059 0.000 1.917 83 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 83 A C 2.508 180.213 177.584 0.202 0.000 1.182 83 A CA 2.239 54.392 52.037 0.194 0.000 0.633 83 A CB -0.909 18.232 19.000 0.235 0.000 0.819 83 A HN 0.486 nan 8.150 nan 0.000 0.448 84 A N -1.088 121.752 122.820 0.033 0.000 1.898 84 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 84 A C 1.632 179.152 177.584 -0.106 0.000 1.181 84 A CA 1.068 53.079 52.037 -0.043 0.000 0.620 84 A CB -1.170 17.815 19.000 -0.024 0.000 0.819 84 A HN 0.569 nan 8.150 nan 0.000 0.442 88 R N 2.075 122.469 120.500 -0.176 0.000 2.280 88 R HA 0.451 4.790 4.340 -0.000 0.000 0.195 88 R C 1.200 177.448 176.300 -0.086 0.000 0.935 88 R CA 0.879 56.831 56.100 -0.246 0.000 1.033 88 R CB -0.548 29.499 30.300 -0.421 0.000 0.964 88 R HN 0.787 nan 8.270 nan 0.000 0.489 89 G N 1.182 109.963 108.800 -0.032 0.000 2.705 89 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.686 89 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.686 89 G C 0.710 175.637 174.900 0.045 0.000 1.285 89 G CA -0.337 44.770 45.100 0.011 0.000 0.800 89 G HN 0.102 nan 8.290 nan 0.000 0.611 90 I N 1.522 122.113 120.570 0.034 0.000 2.163 90 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 90 I C 0.321 176.488 176.117 0.084 0.000 1.085 90 I CA 2.057 63.386 61.300 0.048 0.000 1.347 90 I CB -0.871 37.161 38.000 0.055 0.000 1.044 90 I HN 0.456 nan 8.210 nan 0.000 0.408 91 P HA -0.229 nan 4.420 nan 0.000 0.215 91 P C 1.622 178.976 177.300 0.089 0.000 1.157 91 P CA 1.498 64.646 63.100 0.081 0.000 0.868 91 P CB -0.163 31.581 31.700 0.073 0.000 0.788 92 Y N 0.370 120.677 120.300 0.012 0.000 2.069 92 Y HA -0.276 4.274 4.550 -0.000 0.000 0.278 92 Y C 2.144 178.062 175.900 0.031 0.000 1.175 92 Y CA 1.587 59.694 58.100 0.011 0.000 1.134 92 Y CB -0.979 37.476 38.460 -0.008 0.000 0.965 92 Y HN -0.279 nan 8.280 nan 0.000 0.498 93 V N 0.349 120.374 119.914 0.185 0.000 2.307 93 V HA -0.320 3.799 4.120 -0.000 0.000 0.245 93 V C 2.289 178.456 176.094 0.122 0.000 1.045 93 V CA 1.998 64.385 62.300 0.145 0.000 1.024 93 V CB -0.706 31.163 31.823 0.076 0.000 0.651 93 V HN 0.434 nan 8.190 nan 0.000 0.449 94 L N -0.175 121.116 121.223 0.114 0.000 2.465 94 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 94 L C 1.736 178.641 176.870 0.059 0.000 1.145 94 L CA 0.824 55.729 54.840 0.108 0.000 0.834 94 L CB -0.587 41.538 42.059 0.109 0.000 0.944 94 L HN 0.341 nan 8.230 nan 0.000 0.451 95 D N 0.190 120.594 120.400 0.007 0.000 2.355 95 D HA -0.030 4.610 4.640 -0.000 0.000 0.218 95 D C 1.946 178.264 176.300 0.030 0.000 1.004 95 D CA 0.712 54.700 54.000 -0.020 0.000 0.880 95 D CB 0.311 41.046 40.800 -0.108 0.000 0.911 95 D HN 0.246 nan 8.370 nan 0.000 0.528 96 R N -1.148 119.394 120.500 0.070 0.000 2.517 96 R HA 0.273 4.613 4.340 -0.000 0.000 0.265 96 R C -0.446 175.976 176.300 0.204 0.000 0.921 96 R CA 0.016 56.230 56.100 0.190 0.000 1.054 96 R CB 2.141 32.489 30.300 0.080 0.000 1.340 96 R HN -0.131 nan 8.270 nan 0.000 0.551 97 V N 0.778 120.772 119.914 0.133 0.000 2.888 97 V HA 0.230 4.350 4.120 -0.000 0.000 0.309 97 V C -1.280 174.857 176.094 0.071 0.000 1.114 97 V CA -0.918 61.443 62.300 0.102 0.000 0.940 97 V CB 2.691 34.618 31.823 0.173 0.000 1.021 97 V HN -0.041 nan 8.190 nan 0.000 0.426 98 D N 1.765 122.176 120.400 0.018 0.000 2.332 98 D HA 0.413 5.053 4.640 -0.000 0.000 0.252 98 D C 0.189 176.486 176.300 -0.006 0.000 1.050 98 D CA 0.015 54.015 54.000 0.000 0.000 0.970 98 D CB 2.290 43.064 40.800 -0.044 0.000 1.141 98 D HN 0.250 nan 8.370 nan 0.000 0.485 99 V N 1.364 121.272 119.914 -0.010 0.000 3.528 99 V HA 0.153 4.273 4.120 -0.000 0.000 0.294 99 V C -0.379 175.695 176.094 -0.033 0.000 1.404 99 V CA 0.064 62.346 62.300 -0.030 0.000 1.065 99 V CB -0.013 31.812 31.823 0.004 0.000 0.904 99 V HN 0.353 nan 8.190 nan 0.000 0.435 100 E N 2.466 122.650 120.200 -0.026 0.000 2.289 100 E HA 0.347 4.697 4.350 -0.000 0.000 0.278 100 E C -2.194 174.393 176.600 -0.022 0.000 1.032 100 E CA -2.228 54.158 56.400 -0.024 0.000 0.854 100 E CB 0.800 30.487 29.700 -0.023 0.000 1.046 100 E HN 0.348 nan 8.360 nan 0.000 0.409 121 F N 0.701 120.433 119.950 -0.364 0.000 2.538 121 F HA 0.432 4.959 4.527 -0.000 0.000 0.325 121 F C 1.100 176.829 175.800 -0.119 0.000 1.066 121 F CA -0.805 57.078 58.000 -0.196 0.000 0.946 121 F CB 1.726 40.618 39.000 -0.181 0.000 1.199 121 F HN 0.259 nan 8.300 nan 0.000 0.473 122 N N 3.634 122.416 118.700 0.137 0.000 2.412 122 N HA 0.068 4.808 4.740 -0.000 0.000 0.254 122 N C -2.547 172.969 175.510 0.010 0.000 1.232 122 N CA -0.869 52.200 53.050 0.032 0.000 0.880 122 N CB 0.787 39.280 38.487 0.009 0.000 1.076 122 N HN 0.186 nan 8.380 nan 0.000 0.458 126 N N 2.796 121.454 118.700 -0.069 0.000 2.096 126 N HA -0.183 4.556 4.740 -0.000 0.000 0.195 126 N C 1.642 177.001 175.510 -0.252 0.000 1.017 126 N CA 2.211 55.179 53.050 -0.136 0.000 0.870 126 N CB -0.034 38.375 38.487 -0.130 0.000 1.024 126 N HN 0.747 nan 8.380 nan 0.000 0.434 127 A N 0.118 122.762 122.820 -0.293 0.000 1.898 127 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 127 A C 2.418 179.923 177.584 -0.132 0.000 1.181 127 A CA 1.822 53.651 52.037 -0.346 0.000 0.620 127 A CB -1.173 17.303 19.000 -0.873 0.000 0.819 127 A HN 0.372 nan 8.150 nan 0.000 0.442 128 G N -0.695 108.085 108.800 -0.034 0.000 2.408 128 G HA2 0.076 4.035 3.960 -0.000 0.000 0.217 128 G HA3 0.076 4.035 3.960 -0.000 0.000 0.217 128 G C 1.686 176.624 174.900 0.063 0.000 1.150 128 G CA 1.252 46.388 45.100 0.059 0.000 0.776 128 G HN 0.768 nan 8.290 nan 0.000 0.542 129 A N 0.413 123.254 122.820 0.035 0.000 1.969 129 A HA 0.152 4.471 4.320 -0.000 0.000 0.218 129 A C 2.394 180.018 177.584 0.068 0.000 1.169 129 A CA 1.025 53.132 52.037 0.116 0.000 0.635 129 A CB -0.321 18.813 19.000 0.224 0.000 0.810 129 A HN 0.355 nan 8.150 nan 0.000 0.445 130 L N -0.834 120.307 121.223 -0.137 0.000 2.027 130 L HA -0.157 4.182 4.340 -0.000 0.000 0.206 130 L C 2.846 179.726 176.870 0.017 0.000 1.074 130 L CA 1.800 56.551 54.840 -0.147 0.000 0.745 130 L CB -0.783 41.121 42.059 -0.259 0.000 0.898 130 L HN 0.350 nan 8.230 nan 0.000 0.433 131 T N 0.190 114.774 114.554 0.050 0.000 2.665 131 T HA -0.201 4.148 4.350 -0.000 0.000 0.268 131 T C 1.932 176.714 174.700 0.136 0.000 1.035 131 T CA 1.373 63.542 62.100 0.115 0.000 1.151 131 T CB -0.155 68.801 68.868 0.147 0.000 0.862 131 T HN 0.086 nan 8.240 nan 0.000 0.438 132 I N 1.751 122.413 120.570 0.154 0.000 2.163 132 I HA -0.177 3.992 4.170 -0.000 0.000 0.243 132 I C 2.970 179.178 176.117 0.152 0.000 1.085 132 I CA 1.352 62.759 61.300 0.178 0.000 1.347 132 I CB -1.664 36.477 38.000 0.235 0.000 1.044 132 I HN 0.210 nan 8.210 nan 0.000 0.408 133 A N 0.902 123.820 122.820 0.163 0.000 1.940 133 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 133 A C 2.457 180.104 177.584 0.106 0.000 1.176 133 A CA 2.406 54.535 52.037 0.153 0.000 0.631 133 A CB -0.832 18.299 19.000 0.219 0.000 0.814 133 A HN 0.573 nan 8.150 nan 0.000 0.446 134 S N -0.254 115.506 115.700 0.100 0.000 2.561 134 S HA 0.051 4.520 4.470 -0.000 0.000 0.225 134 S C 1.451 176.096 174.600 0.075 0.000 0.977 134 S CA 0.804 59.052 58.200 0.080 0.000 0.926 134 S CB -0.599 62.648 63.200 0.078 0.000 0.769 134 S HN 0.868 nan 8.310 nan 0.000 0.533 135 I N -2.025 118.597 120.570 0.086 0.000 4.082 135 I HA 0.428 4.598 4.170 -0.000 0.000 0.337 135 I C 0.003 176.111 176.117 -0.015 0.000 1.352 135 I CA -0.619 60.731 61.300 0.084 0.000 1.097 135 I CB -0.145 37.979 38.000 0.207 0.000 1.048 135 I HN 0.051 nan 8.210 nan 0.000 0.393 136 L N 4.721 125.930 121.223 -0.024 0.000 2.559 136 L HA 0.144 4.484 4.340 -0.000 0.000 0.282 136 L C -1.836 174.918 176.870 -0.195 0.000 1.232 136 L CA -1.165 53.609 54.840 -0.110 0.000 0.885 136 L CB -0.082 41.962 42.059 -0.025 0.000 1.131 136 L HN 0.042 nan 8.230 nan 0.000 0.498 137 P HA 0.238 nan 4.420 nan 0.000 0.268 137 P C -0.086 177.088 177.300 -0.210 0.000 1.205 137 P CA 0.156 63.051 63.100 -0.342 0.000 0.771 137 P CB 1.142 32.515 31.700 -0.545 0.000 0.858 138 G N 1.744 110.468 108.800 -0.128 0.000 2.348 138 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.606 138 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.606 138 G C -0.215 174.666 174.900 -0.032 0.000 1.466 138 G CA -0.574 44.487 45.100 -0.065 0.000 0.950 138 G HN 0.420 nan 8.290 nan 0.000 0.657 139 E N -0.711 119.485 120.200 -0.007 0.000 2.474 139 E HA 0.259 4.609 4.350 -0.000 0.000 0.195 139 E C 1.010 177.625 176.600 0.024 0.000 1.039 139 E CA 0.706 57.110 56.400 0.006 0.000 0.881 139 E CB 0.361 30.064 29.700 0.006 0.000 0.970 139 E HN 0.714 nan 8.360 nan 0.000 0.486 140 S N -1.829 113.891 115.700 0.034 0.000 2.720 140 S HA 0.602 5.072 4.470 -0.000 0.000 0.287 140 S C 0.817 175.448 174.600 0.051 0.000 1.168 140 S CA -0.405 57.827 58.200 0.053 0.000 0.832 140 S CB 1.377 64.621 63.200 0.073 0.000 1.166 140 S HN -0.045 nan 8.310 nan 0.000 0.493 141 A N 0.312 123.171 122.820 0.064 0.000 1.877 141 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 141 A C 1.864 179.456 177.584 0.013 0.000 1.186 141 A CA 1.791 53.853 52.037 0.043 0.000 0.620 141 A CB -1.536 17.500 19.000 0.060 0.000 0.822 141 A HN 0.977 nan 8.150 nan 0.000 0.443 142 Y N 0.242 120.507 120.300 -0.058 0.000 2.207 142 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 142 Y C 2.353 178.204 175.900 -0.082 0.000 1.156 142 Y CA 2.358 60.414 58.100 -0.072 0.000 1.182 142 Y CB -0.041 38.394 38.460 -0.043 0.000 0.979 142 Y HN 0.508 nan 8.280 nan 0.000 0.521 143 E N -0.674 119.549 120.200 0.037 0.000 2.190 143 E HA -0.103 4.246 4.350 -0.000 0.000 0.191 143 E C 2.000 178.563 176.600 -0.061 0.000 0.978 143 E CA 0.364 56.765 56.400 0.001 0.000 0.839 143 E CB 0.109 29.843 29.700 0.058 0.000 0.787 143 E HN 0.412 nan 8.360 nan 0.000 0.473 144 K N 0.300 120.659 120.400 -0.068 0.000 2.026 144 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 144 K C 2.094 178.608 176.600 -0.143 0.000 1.048 144 K CA 1.156 57.398 56.287 -0.075 0.000 0.929 144 K CB -0.043 32.430 32.500 -0.045 0.000 0.713 144 K HN 0.138 nan 8.250 nan 0.000 0.439 145 L N 0.770 121.806 121.223 -0.312 0.000 2.156 145 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 145 L C 2.441 178.770 176.870 -0.902 0.000 1.095 145 L CA 0.741 55.166 54.840 -0.693 0.000 0.770 145 L CB -0.221 41.331 42.059 -0.844 0.000 0.914 145 L HN 0.130 nan 8.230 nan 0.000 0.439 146 E N -0.014 119.851 120.200 -0.559 0.000 2.085 146 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 146 E C 2.043 178.564 176.600 -0.132 0.000 0.994 146 E CA 1.358 57.564 56.400 -0.325 0.000 0.801 146 E CB -0.229 29.351 29.700 -0.201 0.000 0.743 146 E HN 0.389 nan 8.360 nan 0.000 0.453 147 F N 0.884 120.710 119.950 -0.207 0.000 2.102 147 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 147 F C 2.240 177.972 175.800 -0.113 0.000 1.105 147 F CA 1.039 58.964 58.000 -0.126 0.000 1.239 147 F CB -0.289 38.648 39.000 -0.106 0.000 0.991 147 F HN 0.056 nan 8.300 nan 0.000 0.474 148 L N -0.223 120.991 121.223 -0.015 0.000 2.012 148 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 148 L C 2.186 179.035 176.870 -0.035 0.000 1.073 148 L CA 1.941 56.748 54.840 -0.055 0.000 0.748 148 L CB -1.404 40.609 42.059 -0.077 0.000 0.891 148 L HN 0.182 nan 8.230 nan 0.000 0.431 149 Y N -0.382 119.850 120.300 -0.113 0.000 2.224 149 Y HA -0.170 4.379 4.550 -0.001 0.000 0.289 149 Y C 3.032 178.842 175.900 -0.151 0.000 1.146 149 Y CA 1.003 59.026 58.100 -0.128 0.000 1.182 149 Y CB -1.617 36.760 38.460 -0.138 0.000 0.983 149 Y HN 0.495 nan 8.280 nan 0.000 0.524 150 S N -0.657 115.015 115.700 -0.046 0.000 2.387 150 S HA -0.021 4.449 4.470 -0.000 0.000 0.226 150 S C 1.210 175.689 174.600 -0.201 0.000 1.026 150 S CA 0.310 58.435 58.200 -0.126 0.000 0.972 150 S CB -1.023 62.091 63.200 -0.143 0.000 0.814 150 S HN 0.004 nan 8.310 nan 0.000 0.477 154 T N 2.145 116.667 114.554 -0.053 0.000 2.760 154 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 154 T C 1.737 176.453 174.700 0.027 0.000 1.047 154 T CA 1.691 63.766 62.100 -0.042 0.000 1.139 154 T CB -0.100 68.730 68.868 -0.063 0.000 0.855 154 T HN 0.167 nan 8.240 nan 0.000 0.471 155 L N -0.015 121.231 121.223 0.038 0.000 2.200 155 L HA 0.314 4.653 4.340 -0.000 0.000 0.200 155 L C 2.310 179.241 176.870 0.101 0.000 1.072 155 L CA 0.724 55.612 54.840 0.080 0.000 0.787 155 L CB -0.280 41.788 42.059 0.015 0.000 0.957 155 L HN 0.286 nan 8.230 nan 0.000 0.459 156 I N -3.525 117.070 120.570 0.042 0.000 3.968 156 I HA 0.434 4.604 4.170 -0.000 0.000 0.328 156 I C 1.286 177.416 176.117 0.022 0.000 1.290 156 I CA 0.640 61.958 61.300 0.029 0.000 1.163 156 I CB 0.527 38.519 38.000 -0.014 0.000 1.024 156 I HN 0.284 nan 8.210 nan 0.000 0.413 157 G N 2.378 111.182 108.800 0.006 0.000 2.176 157 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.253 157 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.253 157 G C 0.156 175.032 174.900 -0.040 0.000 0.979 157 G CA 0.541 45.627 45.100 -0.024 0.000 0.641 157 G HN 0.752 nan 8.290 nan 0.000 0.530 158 K N -0.806 119.565 120.400 -0.047 0.000 2.536 158 K HA 0.710 5.030 4.320 -0.000 0.000 0.269 158 K C -0.361 176.190 176.600 -0.081 0.000 0.965 158 K CA -1.246 55.003 56.287 -0.064 0.000 0.860 158 K CB 1.661 34.119 32.500 -0.069 0.000 1.423 158 K HN 0.111 nan 8.250 nan 0.000 0.438 159 R N 1.245 121.688 120.500 -0.095 0.000 2.590 159 R HA 0.222 4.561 4.340 -0.000 0.000 0.274 159 R C -2.026 174.164 176.300 -0.184 0.000 1.061 159 R CA -1.079 54.939 56.100 -0.137 0.000 1.081 159 R CB 0.341 30.561 30.300 -0.134 0.000 0.984 159 R HN 0.510 nan 8.270 nan 0.000 0.448 160 P HA 0.272 nan 4.420 nan 0.000 0.290 160 P C -1.121 175.991 177.300 -0.314 0.000 1.283 160 P CA -0.750 62.198 63.100 -0.254 0.000 0.869 160 P CB 1.096 32.654 31.700 -0.235 0.000 1.100 161 R N 1.353 121.707 120.500 -0.243 0.000 2.441 161 R HA 0.411 4.751 4.340 -0.000 0.000 0.284 161 R C -0.086 176.085 176.300 -0.214 0.000 1.070 161 R CA -0.694 55.271 56.100 -0.225 0.000 1.047 161 R CB 0.330 30.517 30.300 -0.188 0.000 1.016 161 R HN 0.396 nan 8.270 nan 0.000 0.477 162 I N 3.006 123.456 120.570 -0.199 0.000 2.336 162 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 162 I C 0.535 176.629 176.117 -0.039 0.000 0.991 162 I CA -0.809 60.417 61.300 -0.123 0.000 1.227 162 I CB 0.813 38.723 38.000 -0.150 0.000 1.366 162 I HN 0.435 nan 8.210 nan 0.000 0.466 163 H N 6.666 125.707 119.070 -0.049 0.000 3.109 163 H HA 0.135 4.691 4.556 -0.000 0.000 0.266 163 H C 1.065 176.428 175.328 0.058 0.000 1.334 163 H CA 0.289 56.332 56.048 -0.009 0.000 1.456 163 H CB 0.505 30.264 29.762 -0.005 0.000 1.587 163 H HN 0.539 nan 8.280 nan 0.000 0.500 164 E N 3.236 123.546 120.200 0.184 0.000 2.153 164 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 164 E C 1.138 177.912 176.600 0.290 0.000 0.988 164 E CA 0.974 57.514 56.400 0.234 0.000 0.811 164 E CB 0.532 30.307 29.700 0.125 0.000 0.746 164 E HN 0.731 nan 8.360 nan 0.000 0.466 165 E N 0.088 120.473 120.200 0.308 0.000 2.031 165 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 165 E C 2.241 178.925 176.600 0.140 0.000 0.994 165 E CA 1.254 57.792 56.400 0.230 0.000 0.800 165 E CB -0.310 29.545 29.700 0.258 0.000 0.752 165 E HN 0.017 nan 8.360 nan 0.000 0.447 166 V N 1.142 121.106 119.914 0.084 0.000 2.324 166 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 166 V C 2.055 178.182 176.094 0.054 0.000 1.060 166 V CA 2.012 64.273 62.300 -0.065 0.000 1.042 166 V CB -0.584 31.077 31.823 -0.271 0.000 0.650 166 V HN 0.258 nan 8.190 nan 0.000 0.450 167 F N 1.297 121.271 119.950 0.041 0.000 2.102 167 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 167 F C 2.575 178.437 175.800 0.104 0.000 1.105 167 F CA 1.818 59.856 58.000 0.064 0.000 1.239 167 F CB -0.448 38.580 39.000 0.047 0.000 0.991 167 F HN -0.075 nan 8.300 nan 0.000 0.474 168 R N 0.198 120.579 120.500 -0.199 0.000 2.091 168 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 168 R C 2.676 178.891 176.300 -0.141 0.000 1.136 168 R CA 1.911 57.875 56.100 -0.227 0.000 0.959 168 R CB -0.734 29.568 30.300 0.003 0.000 0.856 168 R HN 0.525 nan 8.270 nan 0.000 0.437 169 S N 0.349 116.000 115.700 -0.082 0.000 2.387 169 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 169 S C 1.813 176.365 174.600 -0.080 0.000 1.026 169 S CA 0.710 58.873 58.200 -0.061 0.000 0.972 169 S CB -0.029 63.142 63.200 -0.048 0.000 0.814 169 S HN 0.255 nan 8.310 nan 0.000 0.477 170 E N 0.261 120.405 120.200 -0.094 0.000 2.085 170 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 170 E C 1.761 178.325 176.600 -0.061 0.000 0.994 170 E CA 1.196 57.557 56.400 -0.064 0.000 0.801 170 E CB -0.356 29.338 29.700 -0.010 0.000 0.743 170 E HN 0.798 nan 8.360 nan 0.000 0.453 171 W N 1.969 123.047 121.300 -0.369 0.000 2.363 171 W HA -0.194 4.465 4.660 -0.000 0.000 0.296 171 W C 1.544 177.945 176.519 -0.197 0.000 1.212 171 W CA 1.108 58.250 57.345 -0.339 0.000 1.260 171 W CB 0.093 29.171 29.460 -0.637 0.000 1.131 171 W HN 0.039 nan 8.180 nan 0.000 0.530 172 E N -0.480 119.700 120.200 -0.033 0.000 2.051 172 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 172 E C 1.972 178.433 176.600 -0.232 0.000 0.991 172 E CA 2.522 58.870 56.400 -0.087 0.000 0.799 172 E CB -0.836 28.852 29.700 -0.021 0.000 0.748 172 E HN 0.336 nan 8.360 nan 0.000 0.449 173 T N -2.299 112.108 114.554 -0.244 0.000 3.145 173 T HA 0.440 4.789 4.350 -0.000 0.000 0.255 173 T C 0.876 175.303 174.700 -0.456 0.000 1.039 173 T CA 0.220 62.099 62.100 -0.368 0.000 0.928 173 T CB 0.327 69.096 68.868 -0.166 0.000 1.029 173 T HN 0.058 nan 8.240 nan 0.000 0.554 174 A N 0.877 123.474 122.820 -0.371 0.000 3.033 174 A HA 0.328 4.648 4.320 -0.000 0.000 0.250 174 A C 1.065 178.573 177.584 -0.127 0.000 1.633 174 A CA -0.438 51.487 52.037 -0.186 0.000 1.290 174 A CB -1.088 17.844 19.000 -0.112 0.000 1.048 174 A HN 0.770 nan 8.150 nan 0.000 0.648 175 H N -0.361 118.698 119.070 -0.019 0.000 2.321 175 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 175 H C 2.382 177.704 175.328 -0.010 0.000 1.087 175 H CA 1.782 57.818 56.048 -0.019 0.000 1.319 175 H CB 0.185 29.937 29.762 -0.016 0.000 1.379 175 H HN 0.571 nan 8.280 nan 0.000 0.501 176 R N 0.742 121.302 120.500 0.100 0.000 2.075 176 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 176 R C 1.736 178.039 176.300 0.005 0.000 1.126 176 R CA 1.317 57.437 56.100 0.033 0.000 0.963 176 R CB 0.097 30.392 30.300 -0.008 0.000 0.858 176 R HN 0.310 nan 8.270 nan 0.000 0.435 177 N N 0.664 119.370 118.700 0.009 0.000 2.142 177 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 177 N C 1.716 177.211 175.510 -0.025 0.000 1.023 177 N CA 1.113 54.145 53.050 -0.030 0.000 0.852 177 N CB -0.215 38.277 38.487 0.008 0.000 0.998 177 N HN 0.249 nan 8.380 nan 0.000 0.424 178 R N 0.739 121.249 120.500 0.017 0.000 2.096 178 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 178 R C 2.110 178.525 176.300 0.192 0.000 1.127 178 R CA 1.119 57.264 56.100 0.074 0.000 0.968 178 R CB -0.306 30.065 30.300 0.118 0.000 0.861 178 R HN 0.191 nan 8.270 nan 0.000 0.440 179 A N 1.597 124.502 122.820 0.141 0.000 1.851 179 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 179 A C 2.240 179.907 177.584 0.138 0.000 1.195 179 A CA 1.218 53.341 52.037 0.142 0.000 0.622 179 A CB -0.728 18.309 19.000 0.061 0.000 0.831 179 A HN 0.167 nan 8.150 nan 0.000 0.444 180 L N -0.693 120.548 121.223 0.030 0.000 1.990 180 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 180 L C 3.129 180.045 176.870 0.077 0.000 1.072 180 L CA 1.438 56.274 54.840 -0.006 0.000 0.755 180 L CB -0.762 41.207 42.059 -0.149 0.000 0.889 180 L HN 0.468 nan 8.230 nan 0.000 0.432 181 A N -0.748 122.069 122.820 -0.006 0.000 1.883 181 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 181 A C 2.075 179.605 177.584 -0.090 0.000 1.186 181 A CA 1.647 53.639 52.037 -0.075 0.000 0.624 181 A CB -0.970 17.929 19.000 -0.169 0.000 0.822 181 A HN 0.374 nan 8.150 nan 0.000 0.444 182 Y N -1.867 118.476 120.300 0.071 0.000 2.207 182 Y HA -0.250 4.300 4.550 -0.001 0.000 0.287 182 Y C 2.302 178.259 175.900 0.096 0.000 1.156 182 Y CA 1.635 59.778 58.100 0.072 0.000 1.182 182 Y CB -0.855 37.640 38.460 0.058 0.000 0.979 182 Y HN 0.531 nan 8.280 nan 0.000 0.521 183 Y N 0.167 120.567 120.300 0.166 0.000 2.097 183 Y HA -0.279 4.270 4.550 -0.001 0.000 0.282 183 Y C 2.076 178.066 175.900 0.151 0.000 1.152 183 Y CA 1.724 59.904 58.100 0.132 0.000 1.136 183 Y CB -0.639 37.873 38.460 0.087 0.000 0.975 183 Y HN 0.034 nan 8.280 nan 0.000 0.498 184 L N 0.266 121.609 121.223 0.200 0.000 2.131 184 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 184 L C 2.526 179.462 176.870 0.110 0.000 1.092 184 L CA 1.908 56.859 54.840 0.186 0.000 0.759 184 L CB -0.524 41.654 42.059 0.199 0.000 0.903 184 L HN 0.173 nan 8.230 nan 0.000 0.435 185 K N 0.617 121.051 120.400 0.056 0.000 2.062 185 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 185 K C 2.064 178.677 176.600 0.020 0.000 1.051 185 K CA 1.463 57.771 56.287 0.035 0.000 0.941 185 K CB 0.007 32.515 32.500 0.014 0.000 0.719 185 K HN 0.125 nan 8.250 nan 0.000 0.440 186 E N 0.272 120.478 120.200 0.011 0.000 2.130 186 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 186 E C 1.250 177.804 176.600 -0.077 0.000 0.998 186 E CA 2.205 58.587 56.400 -0.030 0.000 0.806 186 E CB -0.278 29.389 29.700 -0.054 0.000 0.738 186 E HN 0.490 nan 8.360 nan 0.000 0.459 187 T N -3.147 111.345 114.554 -0.103 0.000 3.122 187 T HA 0.234 4.583 4.350 -0.000 0.000 0.250 187 T C 0.325 174.954 174.700 -0.117 0.000 1.067 187 T CA 0.243 62.295 62.100 -0.080 0.000 0.966 187 T CB -0.511 68.343 68.868 -0.025 0.000 1.002 187 T HN 0.416 nan 8.240 nan 0.000 0.542 188 N N -0.742 117.903 118.700 -0.091 0.000 2.869 188 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 188 N C -0.442 174.930 175.510 -0.229 0.000 1.104 188 N CA 0.348 53.300 53.050 -0.162 0.000 0.760 188 N CB -1.307 37.042 38.487 -0.230 0.000 1.108 188 N HN 0.383 nan 8.380 nan 0.000 0.555 189 F N 0.364 120.306 119.950 -0.014 0.000 2.731 189 F HA 0.351 4.878 4.527 -0.001 0.000 0.298 189 F C 1.105 176.919 175.800 0.024 0.000 1.106 189 F CA 0.241 58.248 58.000 0.011 0.000 1.329 189 F CB 0.457 39.490 39.000 0.055 0.000 1.100 189 F HN 0.019 nan 8.300 nan 0.000 0.592 190 L N 0.129 121.449 121.223 0.162 0.000 2.399 190 L HA 0.249 4.589 4.340 -0.000 0.000 0.266 190 L C 0.416 177.327 176.870 0.069 0.000 1.114 190 L CA -0.025 54.876 54.840 0.103 0.000 0.804 190 L CB 1.281 43.375 42.059 0.058 0.000 1.146 190 L HN -0.046 nan 8.230 nan 0.000 0.451 191 E N 0.909 121.152 120.200 0.073 0.000 2.887 191 E HA 0.403 4.752 4.350 -0.000 0.000 0.206 191 E C -0.717 175.913 176.600 0.049 0.000 0.983 191 E CA -0.168 56.270 56.400 0.063 0.000 1.141 191 E CB 1.272 31.030 29.700 0.096 0.000 1.061 191 E HN 0.664 nan 8.360 nan 0.000 0.468 192 A N -0.002 122.844 122.820 0.042 0.000 2.552 192 A HA 0.601 4.921 4.320 -0.000 0.000 0.288 192 A C -0.805 176.795 177.584 0.025 0.000 1.193 192 A CA -0.827 51.232 52.037 0.036 0.000 0.713 192 A CB 1.130 20.156 19.000 0.044 0.000 1.305 192 A HN 0.016 nan 8.150 nan 0.000 0.424 193 E N -0.369 119.849 120.200 0.030 0.000 2.345 193 E HA 0.306 4.655 4.350 -0.000 0.000 0.259 193 E C 1.116 177.708 176.600 -0.012 0.000 1.117 193 E CA -0.425 55.985 56.400 0.017 0.000 0.913 193 E CB 1.239 30.965 29.700 0.044 0.000 1.057 193 E HN 0.309 nan 8.360 nan 0.000 0.432 194 V N 1.599 121.458 119.914 -0.091 0.000 2.261 194 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 194 V C 2.051 178.115 176.094 -0.051 0.000 1.047 194 V CA 1.717 63.892 62.300 -0.209 0.000 1.015 194 V CB -0.352 31.058 31.823 -0.688 0.000 0.642 194 V HN 0.528 nan 8.190 nan 0.000 0.446 195 E N -0.075 120.153 120.200 0.046 0.000 2.077 195 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 195 E C 2.132 178.914 176.600 0.304 0.000 0.989 195 E CA 1.404 57.930 56.400 0.209 0.000 0.800 195 E CB -0.379 29.488 29.700 0.277 0.000 0.746 195 E HN 0.761 nan 8.360 nan 0.000 0.452 196 E N 0.400 120.717 120.200 0.194 0.000 2.033 196 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 196 E C 1.845 178.546 176.600 0.169 0.000 1.011 196 E CA 2.058 58.556 56.400 0.164 0.000 0.815 196 E CB 0.006 29.768 29.700 0.104 0.000 0.755 196 E HN 0.134 nan 8.360 nan 0.000 0.451 197 T N 1.271 115.903 114.554 0.129 0.000 2.684 197 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 197 T C 1.843 176.669 174.700 0.210 0.000 1.036 197 T CA 1.292 63.469 62.100 0.128 0.000 1.148 197 T CB -0.293 68.611 68.868 0.061 0.000 0.863 197 T HN 0.120 nan 8.240 nan 0.000 0.436 198 L N 0.895 122.255 121.223 0.229 0.000 2.093 198 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 198 L C 2.528 179.735 176.870 0.561 0.000 1.085 198 L CA 1.691 56.736 54.840 0.342 0.000 0.755 198 L CB -0.408 41.778 42.059 0.211 0.000 0.904 198 L HN 0.280 nan 8.230 nan 0.000 0.435 199 E N -0.944 119.613 120.200 0.594 0.000 2.038 199 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 199 E C 2.096 178.861 176.600 0.276 0.000 1.000 199 E CA 2.039 58.720 56.400 0.468 0.000 0.803 199 E CB -0.060 29.770 29.700 0.217 0.000 0.750 199 E HN 0.353 nan 8.360 nan 0.000 0.448 200 V N 0.449 120.485 119.914 0.203 0.000 2.343 200 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 200 V C 2.151 178.355 176.094 0.183 0.000 1.051 200 V CA 2.086 64.459 62.300 0.121 0.000 1.036 200 V CB -0.733 31.149 31.823 0.097 0.000 0.654 200 V HN 0.423 nan 8.190 nan 0.000 0.451 201 Y N 0.045 120.438 120.300 0.156 0.000 2.200 201 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 201 Y C 2.137 178.160 175.900 0.205 0.000 1.137 201 Y CA 1.436 59.631 58.100 0.158 0.000 1.163 201 Y CB -0.136 38.410 38.460 0.142 0.000 0.988 201 Y HN 0.130 nan 8.280 nan 0.000 0.518 202 L N 0.734 122.112 121.223 0.259 0.000 2.217 202 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 202 L C 2.175 179.216 176.870 0.286 0.000 1.107 202 L CA 1.488 56.488 54.840 0.267 0.000 0.783 202 L CB -0.791 41.603 42.059 0.559 0.000 0.919 202 L HN 0.161 nan 8.230 nan 0.000 0.442 203 K N -0.512 120.005 120.400 0.195 0.000 2.062 203 K HA -0.188 4.131 4.320 -0.000 0.000 0.205 203 K C 1.981 178.616 176.600 0.058 0.000 1.051 203 K CA 1.384 57.687 56.287 0.027 0.000 0.941 203 K CB -0.099 32.320 32.500 -0.135 0.000 0.719 203 K HN 0.524 nan 8.250 nan 0.000 0.440 204 Q N 0.442 120.266 119.800 0.040 0.000 2.135 204 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 204 Q C 2.129 178.122 176.000 -0.012 0.000 0.981 204 Q CA 1.746 57.575 55.803 0.042 0.000 0.856 204 Q CB -0.644 28.110 28.738 0.027 0.000 0.902 204 Q HN 0.213 nan 8.270 nan 0.000 0.425 205 C N 0.968 120.210 119.300 -0.097 0.000 2.432 205 C HA 0.222 4.682 4.460 -0.000 0.000 0.280 205 C C 1.724 176.715 174.990 0.002 0.000 1.353 205 C CA 0.160 59.124 59.018 -0.089 0.000 1.766 205 C CB -1.189 26.437 27.740 -0.190 0.000 1.924 205 C HN 0.660 nan 8.230 nan 0.000 0.509 209 S N 0.105 115.427 115.700 -0.630 0.000 2.596 209 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 209 S C -1.239 172.797 174.600 -0.939 0.000 1.155 209 S CA -0.294 57.492 58.200 -0.690 0.000 0.827 209 S CB 2.270 65.101 63.200 -0.615 0.000 1.130 209 S HN 0.361 nan 8.310 nan 0.000 0.467 210 T N 0.980 115.233 114.554 -0.502 0.000 2.950 210 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 210 T C 1.644 176.378 174.700 0.056 0.000 1.035 210 T CA 0.211 62.156 62.100 -0.257 0.000 1.028 210 T CB 1.317 70.078 68.868 -0.179 0.000 1.109 210 T HN 0.898 nan 8.240 nan 0.000 0.514 211 T N -0.758 113.989 114.554 0.323 0.000 2.778 211 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 211 T C 1.556 176.418 174.700 0.270 0.000 1.050 211 T CA 1.983 64.300 62.100 0.362 0.000 1.137 211 T CB -0.402 68.704 68.868 0.397 0.000 0.860 211 T HN 0.712 nan 8.240 nan 0.000 0.468 212 E N 1.096 121.460 120.200 0.274 0.000 2.038 212 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 212 E C 1.858 178.526 176.600 0.114 0.000 1.000 212 E CA 1.742 58.279 56.400 0.229 0.000 0.803 212 E CB -0.198 29.684 29.700 0.303 0.000 0.750 212 E HN 0.594 nan 8.360 nan 0.000 0.448 213 D N 0.571 121.002 120.400 0.052 0.000 2.144 213 D HA -0.166 4.473 4.640 -0.000 0.000 0.199 213 D C 2.177 178.491 176.300 0.022 0.000 0.984 213 D CA 1.485 55.488 54.000 0.005 0.000 0.834 213 D CB -0.330 40.433 40.800 -0.062 0.000 0.955 213 D HN 0.518 nan 8.370 nan 0.000 0.465 214 I N -1.526 119.082 120.570 0.063 0.000 2.617 214 I HA 0.083 4.252 4.170 -0.000 0.000 0.256 214 I C 2.273 178.438 176.117 0.081 0.000 1.167 214 I CA 0.733 62.086 61.300 0.088 0.000 1.469 214 I CB -0.231 37.865 38.000 0.161 0.000 1.098 214 I HN -0.177 nan 8.210 nan 0.000 0.436 215 A N 1.509 124.384 122.820 0.092 0.000 2.015 215 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 215 A C 2.244 179.839 177.584 0.019 0.000 1.163 215 A CA 1.577 53.651 52.037 0.062 0.000 0.646 215 A CB -0.702 18.344 19.000 0.076 0.000 0.806 215 A HN 0.513 nan 8.150 nan 0.000 0.448 216 L N -0.082 121.145 121.223 0.006 0.000 2.044 216 L HA -0.002 4.337 4.340 -0.000 0.000 0.205 216 L C 2.157 178.979 176.870 -0.079 0.000 1.075 216 L CA 1.597 56.404 54.840 -0.054 0.000 0.747 216 L CB -0.509 41.519 42.059 -0.052 0.000 0.903 216 L HN 0.404 nan 8.230 nan 0.000 0.435 217 I N -0.303 120.247 120.570 -0.034 0.000 2.208 217 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 217 I C 2.484 178.600 176.117 -0.002 0.000 1.097 217 I CA 1.389 62.676 61.300 -0.022 0.000 1.363 217 I CB -1.158 36.848 38.000 0.010 0.000 1.051 217 I HN 0.409 nan 8.210 nan 0.000 0.413 218 G N 1.058 109.868 108.800 0.016 0.000 2.418 218 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.217 218 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.217 218 G C 1.686 176.602 174.900 0.026 0.000 1.158 218 G CA 0.839 45.955 45.100 0.027 0.000 0.771 218 G HN 0.313 nan 8.290 nan 0.000 0.545 219 L N 0.579 121.806 121.223 0.007 0.000 2.046 219 L HA 0.032 4.371 4.340 -0.000 0.000 0.208 219 L C 2.669 179.577 176.870 0.064 0.000 1.077 219 L CA 1.439 56.300 54.840 0.035 0.000 0.747 219 L CB -0.315 41.730 42.059 -0.024 0.000 0.896 219 L HN 0.268 nan 8.230 nan 0.000 0.432 220 I N -0.859 119.686 120.570 -0.040 0.000 2.163 220 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 220 I C 2.397 178.556 176.117 0.069 0.000 1.085 220 I CA 1.593 62.871 61.300 -0.036 0.000 1.347 220 I CB -0.407 37.512 38.000 -0.136 0.000 1.044 220 I HN 0.266 nan 8.210 nan 0.000 0.408 221 L N 0.491 121.747 121.223 0.055 0.000 2.042 221 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 221 L C 2.848 179.764 176.870 0.077 0.000 1.076 221 L CA 1.442 56.324 54.840 0.071 0.000 0.749 221 L CB -0.833 41.262 42.059 0.061 0.000 0.893 221 L HN 0.268 nan 8.230 nan 0.000 0.432 222 A N -0.706 122.160 122.820 0.076 0.000 1.986 222 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 222 A C 1.571 179.119 177.584 -0.060 0.000 1.171 222 A CA 1.756 53.808 52.037 0.025 0.000 0.640 222 A CB -0.832 18.194 19.000 0.042 0.000 0.811 222 A HN 0.522 nan 8.150 nan 0.000 0.451 223 H N -0.500 118.611 119.070 0.069 0.000 2.568 223 H HA 0.207 4.763 4.556 -0.000 0.000 0.302 223 H C -0.413 174.991 175.328 0.127 0.000 1.065 223 H CA 0.176 56.290 56.048 0.109 0.000 1.140 223 H CB 0.136 30.004 29.762 0.177 0.000 1.474 223 H HN 0.377 nan 8.280 nan 0.000 0.545 224 D N -0.154 120.331 120.400 0.140 0.000 2.870 224 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 224 D C 1.340 177.730 176.300 0.149 0.000 1.147 224 D CA 1.383 55.456 54.000 0.121 0.000 0.757 224 D CB -1.361 39.494 40.800 0.091 0.000 1.091 224 D HN 0.767 nan 8.370 nan 0.000 0.429 225 G N -0.612 108.281 108.800 0.155 0.000 2.175 225 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.244 225 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.244 225 G C -0.074 174.930 174.900 0.173 0.000 0.982 225 G CA 0.192 45.373 45.100 0.134 0.000 0.641 225 G HN 0.497 nan 8.290 nan 0.000 0.527 226 Y N 2.474 122.832 120.300 0.097 0.000 2.341 226 Y HA 0.616 5.166 4.550 -0.001 0.000 0.340 226 Y C 0.419 176.360 175.900 0.068 0.000 0.997 226 Y CA -1.280 56.880 58.100 0.101 0.000 1.149 226 Y CB 0.638 39.172 38.460 0.124 0.000 1.171 226 Y HN 0.240 nan 8.280 nan 0.000 0.494 227 H N 9.000 127.730 119.070 -0.567 0.000 2.934 227 H HA 0.226 4.782 4.556 -0.000 0.000 0.273 227 H C -2.106 172.796 175.328 -0.712 0.000 1.121 227 H CA -2.338 53.429 56.048 -0.469 0.000 1.451 227 H CB 1.416 30.967 29.762 -0.351 0.000 1.469 227 H HN 0.559 nan 8.280 nan 0.000 0.476 228 P HA -0.035 nan 4.420 nan 0.000 0.241 228 P C 1.164 178.187 177.300 -0.463 0.000 1.191 228 P CA 0.446 63.344 63.100 -0.336 0.000 0.771 228 P CB 0.561 32.063 31.700 -0.330 0.000 0.929 229 I N -1.458 118.975 120.570 -0.228 0.000 2.810 229 I HA 0.136 4.305 4.170 -0.000 0.000 0.262 229 I C 2.114 178.015 176.117 -0.361 0.000 1.131 229 I CA 0.706 61.866 61.300 -0.233 0.000 1.453 229 I CB -0.937 37.068 38.000 0.009 0.000 1.161 229 I HN -0.117 nan 8.210 nan 0.000 0.444 230 R N 0.233 120.510 120.500 -0.371 0.000 2.240 230 R HA 0.001 4.341 4.340 -0.000 0.000 0.203 230 R C 0.083 176.227 176.300 -0.260 0.000 1.011 230 R CA 0.376 56.214 56.100 -0.437 0.000 1.007 230 R CB -0.401 29.405 30.300 -0.823 0.000 0.911 230 R HN 0.285 nan 8.270 nan 0.000 0.468 231 H N 0.131 119.069 119.070 -0.221 0.000 2.756 231 H HA -0.183 4.373 4.556 -0.001 0.000 0.315 231 H C -0.729 174.500 175.328 -0.165 0.000 1.210 231 H CA 1.461 57.404 56.048 -0.176 0.000 1.150 231 H CB -1.675 28.103 29.762 0.026 0.000 1.463 231 H HN 0.647 nan 8.280 nan 0.000 0.427 232 E N -0.714 119.304 120.200 -0.303 0.000 2.449 232 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 232 E C -0.793 175.736 176.600 -0.120 0.000 0.992 232 E CA -1.109 55.239 56.400 -0.086 0.000 0.807 232 E CB 1.556 31.228 29.700 -0.047 0.000 1.350 232 E HN 0.014 nan 8.360 nan 0.000 0.462 233 Q N 1.163 121.024 119.800 0.101 0.000 2.361 233 Q HA 0.211 4.550 4.340 -0.000 0.000 0.250 233 Q C 0.294 176.335 176.000 0.069 0.000 1.023 233 Q CA 0.021 55.915 55.803 0.151 0.000 0.915 233 Q CB 1.189 30.041 28.738 0.189 0.000 1.238 233 Q HN 0.564 nan 8.270 nan 0.000 0.451 234 V N 1.880 121.825 119.914 0.052 0.000 3.125 234 V HA 0.387 4.507 4.120 -0.000 0.000 0.249 234 V C 0.601 176.718 176.094 0.038 0.000 1.113 234 V CA 0.456 62.777 62.300 0.036 0.000 1.106 234 V CB -0.055 31.798 31.823 0.050 0.000 0.768 234 V HN 0.559 nan 8.190 nan 0.000 0.468 235 I N 1.234 121.839 120.570 0.059 0.000 2.545 235 I HA 0.528 4.697 4.170 -0.000 0.000 0.292 235 I C -2.709 173.451 176.117 0.072 0.000 1.040 235 I CA -2.449 58.886 61.300 0.057 0.000 1.068 235 I CB 2.551 40.588 38.000 0.062 0.000 1.251 235 I HN -0.022 nan 8.210 nan 0.000 0.424 236 P HA 0.038 nan 4.420 nan 0.000 0.269 236 P C 0.308 177.653 177.300 0.075 0.000 1.209 236 P CA -0.311 62.828 63.100 0.066 0.000 0.776 236 P CB 0.779 32.510 31.700 0.052 0.000 0.876 237 K N 2.483 122.930 120.400 0.078 0.000 2.057 237 K HA -0.209 4.110 4.320 -0.000 0.000 0.207 237 K C 1.230 177.873 176.600 0.073 0.000 1.049 237 K CA 2.040 58.374 56.287 0.079 0.000 0.931 237 K CB -0.340 32.201 32.500 0.070 0.000 0.714 237 K HN 0.532 nan 8.250 nan 0.000 0.440 238 D N 0.182 120.622 120.400 0.066 0.000 2.178 238 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 238 D C 1.924 178.275 176.300 0.086 0.000 0.974 238 D CA 0.853 54.894 54.000 0.069 0.000 0.841 238 D CB -0.476 40.359 40.800 0.059 0.000 0.953 238 D HN 0.104 nan 8.370 nan 0.000 0.478 239 V N 1.404 121.366 119.914 0.080 0.000 2.358 239 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 239 V C 2.889 179.064 176.094 0.135 0.000 1.047 239 V CA 1.839 64.194 62.300 0.091 0.000 1.035 239 V CB -0.975 30.872 31.823 0.041 0.000 0.658 239 V HN 0.391 nan 8.190 nan 0.000 0.452 240 A N -0.355 122.531 122.820 0.110 0.000 1.933 240 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 240 A C 2.218 179.867 177.584 0.108 0.000 1.175 240 A CA 2.044 54.148 52.037 0.111 0.000 0.628 240 A CB -0.443 18.616 19.000 0.097 0.000 0.814 240 A HN 0.469 nan 8.150 nan 0.000 0.444 241 K N -0.311 120.147 120.400 0.098 0.000 2.057 241 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 241 K C 1.840 178.500 176.600 0.099 0.000 1.049 241 K CA 1.070 57.409 56.287 0.086 0.000 0.931 241 K CB -0.444 32.100 32.500 0.073 0.000 0.714 241 K HN 0.481 nan 8.250 nan 0.000 0.440 242 L N -0.108 121.199 121.223 0.140 0.000 2.017 242 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 242 L C 2.200 179.164 176.870 0.157 0.000 1.073 242 L CA 1.440 56.387 54.840 0.177 0.000 0.745 242 L CB -0.468 41.771 42.059 0.300 0.000 0.894 242 L HN 0.270 nan 8.230 nan 0.000 0.432 243 A N 0.085 123.041 122.820 0.227 0.000 1.873 243 A HA -0.292 4.027 4.320 -0.000 0.000 0.218 243 A C 2.243 179.863 177.584 0.060 0.000 1.193 243 A CA 2.169 54.301 52.037 0.157 0.000 0.629 243 A CB -0.511 18.610 19.000 0.203 0.000 0.826 243 A HN 0.388 nan 8.150 nan 0.000 0.447 244 K N -0.515 119.926 120.400 0.068 0.000 2.063 244 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 244 K C 2.348 178.967 176.600 0.032 0.000 1.048 244 K CA 1.189 57.504 56.287 0.047 0.000 0.928 244 K CB -0.369 32.162 32.500 0.052 0.000 0.713 244 K HN 0.473 nan 8.250 nan 0.000 0.442 245 A N 1.711 124.550 122.820 0.032 0.000 1.858 245 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 245 A C 1.348 178.923 177.584 -0.014 0.000 1.190 245 A CA 0.908 52.956 52.037 0.020 0.000 0.617 245 A CB -0.664 18.351 19.000 0.025 0.000 0.827 245 A HN 0.124 nan 8.150 nan 0.000 0.443 249 T N -1.687 112.872 114.554 0.010 0.000 3.031 249 T HA 0.090 4.440 4.350 -0.000 0.000 0.254 249 T C 0.927 175.617 174.700 -0.016 0.000 1.060 249 T CA 1.436 63.535 62.100 -0.002 0.000 1.135 249 T CB -0.020 68.838 68.868 -0.015 0.000 0.896 249 T HN 0.539 nan 8.240 nan 0.000 0.472 250 C N 0.690 119.964 119.300 -0.042 0.000 3.865 250 C HA 0.525 4.984 4.460 -0.000 0.000 0.297 250 C C 1.390 176.316 174.990 -0.106 0.000 1.758 250 C CA -1.460 57.518 59.018 -0.066 0.000 1.778 250 C CB -0.573 27.114 27.740 -0.087 0.000 3.158 250 C HN 0.505 nan 8.230 nan 0.000 0.598 254 N N 0.262 119.141 118.700 0.298 0.000 2.362 254 N HA 0.372 5.112 4.740 -0.000 0.000 0.204 254 N C 0.286 175.838 175.510 0.070 0.000 1.166 254 N CA 0.598 53.768 53.050 0.200 0.000 0.831 254 N CB 0.316 38.965 38.487 0.270 0.000 1.008 254 N HN 0.434 nan 8.380 nan 0.000 0.472 255 A N -0.646 122.183 122.820 0.015 0.000 2.538 255 A HA 0.243 4.562 4.320 -0.000 0.000 0.269 255 A C 1.648 179.309 177.584 0.129 0.000 1.231 255 A CA -0.284 51.689 52.037 -0.106 0.000 0.948 255 A CB 0.206 19.092 19.000 -0.190 0.000 1.110 255 A HN 0.058 nan 8.150 nan 0.000 0.529 256 S N 0.330 116.090 115.700 0.100 0.000 2.359 256 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 256 S C 2.114 176.790 174.600 0.127 0.000 1.035 256 S CA 1.692 59.956 58.200 0.108 0.000 1.018 256 S CB -0.453 62.775 63.200 0.048 0.000 0.876 256 S HN 0.763 nan 8.310 nan 0.000 0.448 257 G N 1.607 110.456 108.800 0.081 0.000 2.442 257 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 257 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 257 G C 1.420 176.379 174.900 0.099 0.000 1.141 257 G CA 0.835 45.974 45.100 0.066 0.000 0.763 257 G HN 0.431 nan 8.290 nan 0.000 0.554 258 K N -0.657 119.811 120.400 0.114 0.000 2.001 258 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 258 K C 2.214 178.928 176.600 0.189 0.000 1.048 258 K CA 1.247 57.634 56.287 0.168 0.000 0.932 258 K CB -0.362 32.122 32.500 -0.025 0.000 0.715 258 K HN 0.380 nan 8.250 nan 0.000 0.437 259 Y N 0.879 121.231 120.300 0.087 0.000 2.114 259 Y HA -0.302 4.248 4.550 -0.001 0.000 0.282 259 Y C 2.470 178.427 175.900 0.095 0.000 1.165 259 Y CA 1.489 59.637 58.100 0.081 0.000 1.148 259 Y CB -0.497 37.983 38.460 0.033 0.000 0.972 259 Y HN 0.140 nan 8.280 nan 0.000 0.504 260 A N 0.000 122.969 122.820 0.248 0.000 1.883 260 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 260 A C 2.424 180.173 177.584 0.274 0.000 1.186 260 A CA 2.137 54.336 52.037 0.270 0.000 0.624 260 A CB -1.328 17.801 19.000 0.215 0.000 0.822 260 A HN 0.442 nan 8.150 nan 0.000 0.444 261 A N -1.741 121.105 122.820 0.043 0.000 1.930 261 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 261 A C 1.693 178.922 177.584 -0.591 0.000 1.175 261 A CA 1.481 53.334 52.037 -0.307 0.000 0.627 261 A CB -0.487 18.162 19.000 -0.586 0.000 0.815 261 A HN 0.530 nan 8.150 nan 0.000 0.443 262 F N -2.247 117.692 119.950 -0.018 0.000 2.706 262 F HA 0.234 4.761 4.527 -0.001 0.000 0.308 262 F C 1.538 177.274 175.800 -0.106 0.000 1.095 262 F CA 0.178 58.127 58.000 -0.086 0.000 1.244 262 F CB 0.714 39.620 39.000 -0.157 0.000 1.063 262 F HN 0.003 nan 8.300 nan 0.000 0.582 263 V N -1.265 118.682 119.914 0.055 0.000 3.001 263 V HA 0.469 4.588 4.120 -0.000 0.000 0.228 263 V C 1.825 177.899 176.094 -0.034 0.000 1.204 263 V CA 0.660 62.978 62.300 0.030 0.000 1.247 263 V CB -0.200 31.699 31.823 0.127 0.000 1.093 263 V HN 0.228 nan 8.190 nan 0.000 0.504 264 G N 0.584 109.364 108.800 -0.034 0.000 2.141 264 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.231 264 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.231 264 G C -0.066 174.710 174.900 -0.208 0.000 0.984 264 G CA 0.160 45.094 45.100 -0.277 0.000 0.660 264 G HN 0.506 nan 8.290 nan 0.000 0.525 265 V N 1.611 121.505 119.914 -0.033 0.000 2.495 265 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 265 V C -1.972 174.144 176.094 0.038 0.000 1.031 265 V CA -1.792 60.508 62.300 0.001 0.000 0.871 265 V CB 2.130 33.973 31.823 0.034 0.000 0.988 265 V HN 0.113 nan 8.190 nan 0.000 0.432 266 P HA 0.460 nan 4.420 nan 0.000 0.271 266 P C -0.852 176.460 177.300 0.021 0.000 1.220 266 P CA 0.150 63.271 63.100 0.035 0.000 0.768 266 P CB 0.797 32.519 31.700 0.036 0.000 0.848 267 A N 2.527 125.346 122.820 -0.003 0.000 2.572 267 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 267 A C -1.217 176.333 177.584 -0.057 0.000 1.072 267 A CA -0.593 51.425 52.037 -0.030 0.000 0.691 267 A CB 1.697 20.655 19.000 -0.071 0.000 1.291 267 A HN 0.337 nan 8.150 nan 0.000 0.404 268 K N 0.643 121.019 120.400 -0.041 0.000 2.565 268 K HA 0.618 4.937 4.320 -0.000 0.000 0.249 268 K C -0.396 176.203 176.600 -0.002 0.000 0.958 268 K CA 0.226 56.493 56.287 -0.032 0.000 0.806 268 K CB 1.667 34.166 32.500 -0.001 0.000 1.194 268 K HN 1.079 nan 8.250 nan 0.000 0.434 269 S N 1.528 117.238 115.700 0.016 0.000 2.722 269 S HA 0.912 5.382 4.470 -0.000 0.000 0.292 269 S C 0.029 174.746 174.600 0.195 0.000 1.135 269 S CA -0.464 57.797 58.200 0.102 0.000 1.003 269 S CB 1.618 64.892 63.200 0.125 0.000 1.067 269 S HN 0.716 nan 8.310 nan 0.000 0.546 270 G N -0.353 108.569 108.800 0.204 0.000 2.682 270 G HA2 0.495 4.454 3.960 -0.000 0.000 0.300 270 G HA3 0.495 4.454 3.960 -0.000 0.000 0.300 270 G C 0.321 175.328 174.900 0.177 0.000 1.391 270 G CA -0.378 44.856 45.100 0.223 0.000 0.990 270 G HN 1.419 nan 8.290 nan 0.000 0.501 271 V N -0.267 119.757 119.914 0.184 0.000 3.241 271 V HA -0.020 4.099 4.120 -0.000 0.000 0.269 271 V C 2.071 178.196 176.094 0.051 0.000 1.151 271 V CA 1.852 64.211 62.300 0.098 0.000 1.158 271 V CB -0.380 31.530 31.823 0.145 0.000 0.764 271 V HN 0.754 nan 8.190 nan 0.000 0.508 272 S N -0.126 115.624 115.700 0.083 0.000 2.603 272 S HA 0.419 4.889 4.470 -0.000 0.000 0.220 272 S C 1.664 176.297 174.600 0.055 0.000 0.967 272 S CA 0.590 58.848 58.200 0.097 0.000 0.920 272 S CB 0.208 63.526 63.200 0.197 0.000 0.773 272 S HN 1.615 nan 8.310 nan 0.000 0.529 273 G N 0.259 109.043 108.800 -0.027 0.000 2.159 273 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.227 273 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.227 273 G C 0.299 175.083 174.900 -0.194 0.000 0.986 273 G CA -0.410 44.592 45.100 -0.163 0.000 0.651 273 G HN 1.022 nan 8.290 nan 0.000 0.523 274 G N -0.364 108.338 108.800 -0.163 0.000 2.415 274 G HA2 0.652 4.612 3.960 -0.000 0.000 0.269 274 G HA3 0.652 4.612 3.960 -0.000 0.000 0.269 274 G C 0.007 174.914 174.900 0.011 0.000 1.209 274 G CA -0.167 44.835 45.100 -0.163 0.000 0.835 274 G HN 0.581 nan 8.290 nan 0.000 0.534 278 L N -2.906 118.337 121.223 0.033 0.000 2.724 278 L HA 0.870 5.210 4.340 -0.000 0.000 0.258 278 L C -1.435 175.450 176.870 0.025 0.000 0.967 278 L CA -0.801 54.055 54.840 0.026 0.000 0.891 278 L CB 1.612 43.690 42.059 0.031 0.000 1.456 278 L HN 0.767 nan 8.230 nan 0.000 0.416 279 V N 1.034 120.961 119.914 0.022 0.000 2.483 279 V HA 0.635 4.755 4.120 -0.000 0.000 0.297 279 V C -2.327 173.771 176.094 0.006 0.000 1.027 279 V CA -1.468 60.848 62.300 0.025 0.000 0.855 279 V CB 1.770 33.628 31.823 0.058 0.000 0.995 279 V HN 0.732 nan 8.190 nan 0.000 0.424 280 P HA 0.282 nan 4.420 nan 0.000 0.272 280 P C -2.450 174.808 177.300 -0.070 0.000 1.223 280 P CA -0.929 62.128 63.100 -0.071 0.000 0.784 280 P CB -0.095 31.577 31.700 -0.046 0.000 0.923 288 P HA 0.366 nan 4.420 nan 0.000 0.276 288 P C -0.628 176.347 177.300 -0.541 0.000 1.261 288 P CA -0.176 62.504 63.100 -0.701 0.000 0.800 288 P CB 0.059 30.947 31.700 -1.354 0.000 1.066 289 F N -1.885 117.956 119.950 -0.181 0.000 2.891 289 F HA -0.225 4.302 4.527 -0.001 0.000 0.272 289 F C 1.226 177.004 175.800 -0.037 0.000 1.004 289 F CA 0.106 58.049 58.000 -0.094 0.000 0.938 289 F CB -2.220 36.732 39.000 -0.080 0.000 0.939 289 F HN 0.251 nan 8.300 nan 0.000 0.833 290 Q N -0.515 119.314 119.800 0.048 0.000 2.079 290 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 290 Q C 1.980 178.021 176.000 0.069 0.000 0.974 290 Q CA 1.668 57.494 55.803 0.038 0.000 0.840 290 Q CB -0.373 28.365 28.738 -0.000 0.000 0.898 290 Q HN 0.486 nan 8.270 nan 0.000 0.430 291 S N -0.099 115.661 115.700 0.099 0.000 2.660 291 S HA 0.338 4.807 4.470 -0.000 0.000 0.223 291 S C 0.505 175.210 174.600 0.174 0.000 0.963 291 S CA 0.421 58.703 58.200 0.137 0.000 0.932 291 S CB -0.634 62.660 63.200 0.156 0.000 0.775 291 S HN 0.647 nan 8.310 nan 0.000 0.531 292 G N 0.231 109.119 108.800 0.146 0.000 2.757 292 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.638 292 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.638 292 G C -0.334 174.655 174.900 0.148 0.000 1.344 292 G CA -0.732 44.442 45.100 0.124 0.000 0.855 292 G HN 1.271 nan 8.290 nan 0.000 0.537 293 C N -1.598 117.745 119.300 0.071 0.000 3.306 293 C HA 1.014 5.473 4.460 -0.000 0.000 0.335 293 C C 0.438 175.417 174.990 -0.019 0.000 1.382 293 C CA 0.250 59.254 59.018 -0.023 0.000 1.254 293 C CB 1.458 29.036 27.740 -0.271 0.000 1.555 293 C HN 2.708 nan 8.230 nan 0.000 0.463 294 G N 0.352 109.126 108.800 -0.042 0.000 2.448 294 G HA2 0.800 4.760 3.960 -0.000 0.000 0.324 294 G HA3 0.800 4.760 3.960 -0.000 0.000 0.324 294 G C -1.405 173.476 174.900 -0.032 0.000 1.203 294 G CA -0.788 44.303 45.100 -0.015 0.000 0.954 294 G HN 0.964 nan 8.290 nan 0.000 0.480 295 I N 0.677 121.252 120.570 0.009 0.000 2.533 295 I HA 0.568 4.738 4.170 -0.000 0.000 0.290 295 I C 0.230 176.398 176.117 0.085 0.000 1.056 295 I CA -0.858 60.464 61.300 0.036 0.000 1.057 295 I CB 2.730 40.757 38.000 0.044 0.000 1.240 295 I HN 0.615 nan 8.210 nan 0.000 0.423 296 G N 6.593 115.469 108.800 0.126 0.000 2.609 296 G HA2 0.804 4.764 3.960 -0.000 0.000 0.308 296 G HA3 0.804 4.764 3.960 -0.000 0.000 0.308 296 G C -1.192 173.828 174.900 0.201 0.000 1.369 296 G CA -0.304 44.903 45.100 0.178 0.000 0.958 296 G HN 0.437 nan 8.290 nan 0.000 0.499 297 I N 1.229 121.908 120.570 0.183 0.000 2.608 297 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 297 I C -1.483 174.715 176.117 0.135 0.000 1.049 297 I CA -1.125 60.273 61.300 0.163 0.000 1.063 297 I CB 2.777 40.843 38.000 0.109 0.000 1.248 297 I HN 0.512 nan 8.210 nan 0.000 0.424 298 Y N 4.048 124.314 120.300 -0.056 0.000 2.354 298 Y HA 0.737 5.286 4.550 -0.000 0.000 0.330 298 Y C -0.451 175.370 175.900 -0.131 0.000 1.011 298 Y CA -1.034 56.919 58.100 -0.245 0.000 1.099 298 Y CB 2.138 40.391 38.460 -0.345 0.000 1.179 298 Y HN 0.474 nan 8.280 nan 0.000 0.442 299 G N 7.133 115.546 108.800 -0.645 0.000 2.562 299 G HA2 0.270 4.230 3.960 -0.000 0.000 0.298 299 G HA3 0.270 4.230 3.960 -0.000 0.000 0.298 299 G C -2.658 171.926 174.900 -0.527 0.000 1.499 299 G CA -1.296 43.490 45.100 -0.522 0.000 1.036 299 G HN 0.394 nan 8.290 nan 0.000 0.543 300 P HA -0.053 nan 4.420 nan 0.000 0.221 300 P C 1.184 178.370 177.300 -0.190 0.000 1.145 300 P CA 0.928 63.788 63.100 -0.401 0.000 0.795 300 P CB 0.392 31.901 31.700 -0.318 0.000 0.775 301 A N 0.725 123.452 122.820 -0.156 0.000 2.396 301 A HA 0.406 4.726 4.320 -0.000 0.000 0.279 301 A C 0.548 178.090 177.584 -0.070 0.000 1.165 301 A CA -0.393 51.593 52.037 -0.084 0.000 0.824 301 A CB -0.946 18.022 19.000 -0.054 0.000 1.100 301 A HN 0.206 nan 8.150 nan 0.000 0.516 302 I N 0.089 120.627 120.570 -0.052 0.000 2.822 302 I HA 0.764 4.934 4.170 -0.000 0.000 0.312 302 I C -0.069 176.034 176.117 -0.024 0.000 1.011 302 I CA -1.092 60.184 61.300 -0.040 0.000 1.105 302 I CB 1.590 39.562 38.000 -0.047 0.000 1.291 302 I HN 0.632 nan 8.210 nan 0.000 0.474 303 D N 1.514 121.911 120.400 -0.005 0.000 2.511 303 D HA 0.201 4.841 4.640 -0.000 0.000 0.276 303 D C 0.457 176.726 176.300 -0.052 0.000 1.220 303 D CA -0.399 53.603 54.000 0.003 0.000 1.077 303 D CB 0.371 41.221 40.800 0.082 0.000 1.126 303 D HN 0.673 nan 8.370 nan 0.000 0.583 304 E N -1.373 118.748 120.200 -0.130 0.000 2.274 304 E HA -0.134 4.215 4.350 -0.000 0.000 0.194 304 E C 1.430 177.846 176.600 -0.306 0.000 0.996 304 E CA 0.752 56.999 56.400 -0.256 0.000 0.840 304 E CB -0.333 29.152 29.700 -0.358 0.000 0.772 304 E HN 0.496 nan 8.360 nan 0.000 0.491 305 Y N 0.038 120.302 120.300 -0.059 0.000 2.457 305 Y HA 0.096 4.645 4.550 -0.001 0.000 0.292 305 Y C 1.826 177.584 175.900 -0.237 0.000 1.125 305 Y CA 0.625 58.682 58.100 -0.072 0.000 1.254 305 Y CB 0.430 38.901 38.460 0.020 0.000 1.012 305 Y HN 0.141 nan 8.280 nan 0.000 0.555 306 G N -0.416 108.301 108.800 -0.137 0.000 2.159 306 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.170 306 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.170 306 G C -0.530 174.196 174.900 -0.291 0.000 1.007 306 G CA -0.597 44.266 45.100 -0.395 0.000 0.672 306 G HN 0.227 nan 8.290 nan 0.000 0.507 307 N N 0.547 119.208 118.700 -0.066 0.000 2.370 307 N HA 0.516 5.256 4.740 -0.000 0.000 0.303 307 N C 0.074 175.593 175.510 0.014 0.000 1.103 307 N CA -0.058 52.998 53.050 0.011 0.000 0.848 307 N CB 1.707 40.239 38.487 0.075 0.000 1.235 307 N HN 0.176 nan 8.380 nan 0.000 0.496 308 S N 1.556 117.251 115.700 -0.009 0.000 2.673 308 S HA -0.026 4.443 4.470 -0.000 0.000 0.308 308 S C 1.607 176.207 174.600 -0.000 0.000 1.246 308 S CA -0.313 57.866 58.200 -0.036 0.000 1.077 308 S CB -0.121 63.036 63.200 -0.072 0.000 0.814 308 S HN 0.481 nan 8.310 nan 0.000 0.503 309 L N 4.636 125.852 121.223 -0.011 0.000 1.970 309 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 309 L C 2.743 179.590 176.870 -0.039 0.000 1.071 309 L CA 2.279 57.117 54.840 -0.003 0.000 0.751 309 L CB -1.007 41.057 42.059 0.008 0.000 0.889 309 L HN 0.961 nan 8.230 nan 0.000 0.432 310 T N -4.276 110.259 114.554 -0.032 0.000 2.978 310 T HA -0.013 4.336 4.350 -0.000 0.000 0.262 310 T C 1.791 176.452 174.700 -0.064 0.000 1.063 310 T CA 0.644 62.726 62.100 -0.030 0.000 1.140 310 T CB -0.590 68.310 68.868 0.053 0.000 0.886 310 T HN 0.402 nan 8.240 nan 0.000 0.470 311 G N 1.886 110.657 108.800 -0.048 0.000 2.404 311 G HA2 0.263 4.223 3.960 -0.000 0.000 0.215 311 G HA3 0.263 4.223 3.960 -0.000 0.000 0.215 311 G C 1.003 175.895 174.900 -0.013 0.000 1.174 311 G CA 0.293 45.378 45.100 -0.024 0.000 0.780 311 G HN 0.801 nan 8.290 nan 0.000 0.537 315 L N 1.594 122.802 121.223 -0.026 0.000 2.013 315 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 315 L C 2.434 179.291 176.870 -0.022 0.000 1.073 315 L CA 2.880 57.740 54.840 0.033 0.000 0.753 315 L CB -0.719 41.401 42.059 0.102 0.000 0.890 315 L HN 0.511 nan 8.230 nan 0.000 0.432 316 K N -1.406 118.939 120.400 -0.092 0.000 2.057 316 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 316 K C 1.360 177.833 176.600 -0.211 0.000 1.049 316 K CA 0.727 56.924 56.287 -0.149 0.000 0.931 316 K CB -0.304 32.060 32.500 -0.226 0.000 0.714 316 K HN 0.468 nan 8.250 nan 0.000 0.440 320 Q N 0.408 120.118 119.800 -0.150 0.000 2.062 320 Q HA 0.011 4.351 4.340 -0.000 0.000 0.196 320 Q C 1.788 177.695 176.000 -0.155 0.000 0.967 320 Q CA 2.157 57.861 55.803 -0.164 0.000 0.832 320 Q CB -0.145 28.437 28.738 -0.261 0.000 0.899 320 Q HN 0.594 nan 8.270 nan 0.000 0.442 321 E N -0.994 119.038 120.200 -0.280 0.000 2.077 321 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 321 E C 0.546 177.203 176.600 0.095 0.000 0.989 321 E CA 1.387 57.673 56.400 -0.189 0.000 0.800 321 E CB -0.154 29.325 29.700 -0.368 0.000 0.746 321 E HN 0.440 nan 8.360 nan 0.000 0.452 322 W N 0.997 122.375 121.300 0.130 0.000 3.239 322 W HA 0.308 4.967 4.660 -0.000 0.000 0.348 322 W C -0.458 176.111 176.519 0.083 0.000 1.183 322 W CA 0.092 57.519 57.345 0.137 0.000 1.819 322 W CB -0.457 29.138 29.460 0.225 0.000 1.091 322 W HN 0.101 nan 8.180 nan 0.000 0.629 323 E N 0.270 120.595 120.200 0.208 0.000 2.271 323 E HA -0.238 4.112 4.350 -0.000 0.000 0.223 323 E C 0.780 177.447 176.600 0.112 0.000 1.223 323 E CA 0.305 56.772 56.400 0.111 0.000 0.704 323 E CB -1.743 28.011 29.700 0.090 0.000 1.194 323 E HN 0.325 nan 8.360 nan 0.000 0.375 324 L N -0.390 120.907 121.223 0.124 0.000 2.341 324 L HA 0.019 4.359 4.340 -0.000 0.000 0.214 324 L C 1.495 178.357 176.870 -0.013 0.000 1.115 324 L CA 0.268 55.174 54.840 0.110 0.000 0.820 324 L CB -0.012 42.152 42.059 0.176 0.000 0.944 324 L HN 0.141 nan 8.230 nan 0.000 0.452 325 S N 1.031 116.674 115.700 -0.096 0.000 2.642 325 S HA -0.048 4.422 4.470 -0.000 0.000 0.308 325 S C 1.111 175.535 174.600 -0.293 0.000 1.255 325 S CA -0.281 57.749 58.200 -0.283 0.000 1.057 325 S CB 0.339 63.325 63.200 -0.357 0.000 0.785 325 S HN 0.312 nan 8.310 nan 0.000 0.500 326 I N 3.068 123.406 120.570 -0.386 0.000 3.793 326 I HA 0.327 4.497 4.170 -0.000 0.000 0.315 326 I C 0.151 176.182 176.117 -0.142 0.000 1.275 326 I CA -0.196 60.983 61.300 -0.202 0.000 1.214 326 I CB -0.480 37.463 38.000 -0.095 0.000 1.018 326 I HN 0.474 nan 8.210 nan 0.000 0.439 327 F N 0.000 119.950 119.950 0.001 0.000 2.286 327 F HA 0.000 4.527 4.527 0.000 0.000 0.279 327 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 327 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574