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 2x9u_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 L N 2.837 124.063 121.223 0.005 0.000 3.359 3 L HA 0.281 4.621 4.340 -0.000 0.000 0.303 3 L C -0.376 176.468 176.870 -0.043 0.000 1.333 3 L CA 1.571 56.406 54.840 -0.009 0.000 1.193 3 L CB -1.335 40.722 42.059 -0.004 0.000 1.490 3 L HN 0.438 nan 8.230 nan 0.000 0.419 4 D N 2.303 122.668 120.400 -0.059 0.000 2.242 4 D HA 0.216 4.856 4.640 -0.000 0.000 0.153 4 D C -1.597 174.652 176.300 -0.085 0.000 0.952 4 D CA 0.169 54.109 54.000 -0.099 0.000 1.009 4 D CB 0.563 41.318 40.800 -0.075 0.000 4.090 4 D HN 0.151 nan 8.370 nan 0.000 0.505 5 V N 0.741 120.571 119.914 -0.139 0.000 2.924 5 V HA 0.823 4.943 4.120 -0.000 0.000 0.300 5 V C 1.558 177.574 176.094 -0.130 0.000 1.227 5 V CA -0.053 62.193 62.300 -0.090 0.000 0.954 5 V CB 0.735 32.551 31.823 -0.011 0.000 1.055 5 V HN 0.686 nan 8.190 nan 0.000 0.429 6 A N 2.847 125.630 122.820 -0.062 0.000 1.883 6 A HA -0.230 4.090 4.320 -0.000 0.000 0.222 6 A C 1.855 179.401 177.584 -0.063 0.000 1.339 6 A CA 2.879 54.888 52.037 -0.047 0.000 0.692 6 A CB -1.073 17.927 19.000 0.001 0.000 0.845 6 A HN 1.174 nan 8.150 nan 0.000 0.467 7 L N -0.984 120.242 121.223 0.004 0.000 2.103 7 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 7 L C 2.743 179.486 176.870 -0.211 0.000 1.080 7 L CA 2.320 57.205 54.840 0.074 0.000 0.764 7 L CB -0.369 41.892 42.059 0.337 0.000 0.890 7 L HN 0.596 nan 8.230 nan 0.000 0.435 8 K N -0.182 119.845 120.400 -0.622 0.000 2.057 8 K HA -0.164 4.155 4.320 -0.000 0.000 0.206 8 K C 2.227 178.479 176.600 -0.580 0.000 1.050 8 K CA 1.115 56.702 56.287 -1.166 0.000 0.935 8 K CB 0.083 31.824 32.500 -1.264 0.000 0.715 8 K HN 0.312 nan 8.250 nan 0.000 0.439 9 R N 0.457 120.752 120.500 -0.342 0.000 2.073 9 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 9 R C 2.365 178.634 176.300 -0.052 0.000 1.120 9 R CA 1.175 57.167 56.100 -0.180 0.000 0.967 9 R CB -0.350 29.876 30.300 -0.123 0.000 0.862 9 R HN 0.124 nan 8.270 nan 0.000 0.436 10 K N 0.536 120.920 120.400 -0.027 0.000 2.160 10 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 10 K C 1.999 178.667 176.600 0.112 0.000 1.047 10 K CA 1.547 57.865 56.287 0.052 0.000 0.930 10 K CB -0.171 32.382 32.500 0.088 0.000 0.720 10 K HN 0.163 nan 8.250 nan 0.000 0.450 11 Y N -0.190 120.135 120.300 0.041 0.000 2.184 11 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 11 Y C 1.740 177.766 175.900 0.210 0.000 1.129 11 Y CA 1.418 59.615 58.100 0.162 0.000 1.144 11 Y CB -0.377 38.229 38.460 0.244 0.000 0.995 11 Y HN 0.036 nan 8.280 nan 0.000 0.513 12 Y N 1.263 121.437 120.300 -0.211 0.000 2.163 12 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 12 Y C 1.503 177.283 175.900 -0.200 0.000 1.136 12 Y CA 1.603 59.555 58.100 -0.247 0.000 1.147 12 Y CB -0.692 37.701 38.460 -0.112 0.000 0.987 12 Y HN 0.408 nan 8.280 nan 0.000 0.509 13 E N -0.102 120.125 120.200 0.044 0.000 2.663 13 E HA 0.243 4.593 4.350 -0.000 0.000 0.240 13 E C 0.277 176.870 176.600 -0.012 0.000 1.227 13 E CA 0.151 56.550 56.400 -0.001 0.000 1.528 13 E CB 0.410 30.117 29.700 0.011 0.000 1.472 13 E HN 0.575 nan 8.360 nan 0.000 0.433 14 E N -0.257 119.924 120.200 -0.033 0.000 1.474 14 E HA -0.098 4.252 4.350 -0.000 0.000 0.228 14 E C 0.627 177.219 176.600 -0.013 0.000 1.061 14 E CA 0.491 56.886 56.400 -0.009 0.000 1.329 14 E CB -0.139 29.573 29.700 0.020 0.000 4.423 14 E HN 0.158 nan 8.360 nan 0.000 0.784 15 V N 1.810 121.702 119.914 -0.037 0.000 2.492 15 V HA 0.102 4.222 4.120 -0.000 0.000 0.241 15 V C 2.265 178.285 176.094 -0.124 0.000 1.041 15 V CA 1.097 63.383 62.300 -0.022 0.000 1.057 15 V CB -0.393 31.481 31.823 0.085 0.000 0.711 15 V HN 0.148 nan 8.190 nan 0.000 0.468 16 R N 0.637 120.921 120.500 -0.361 0.000 2.113 16 R HA -0.163 4.177 4.340 -0.000 0.000 0.244 16 R C 0.133 176.339 176.300 -0.157 0.000 1.142 16 R CA 2.532 58.391 56.100 -0.402 0.000 0.953 16 R CB -1.893 28.081 30.300 -0.543 0.000 0.860 16 R HN 0.486 nan 8.270 nan 0.000 0.438 17 P HA -0.144 nan 4.420 nan 0.000 0.210 17 P C 1.155 178.468 177.300 0.023 0.000 1.191 17 P CA 0.951 64.028 63.100 -0.038 0.000 0.917 17 P CB -0.207 31.468 31.700 -0.042 0.000 0.778 18 E N 0.023 120.238 120.200 0.026 0.000 2.172 18 E HA -0.211 4.139 4.350 -0.000 0.000 0.213 18 E C 2.193 178.868 176.600 0.126 0.000 1.051 18 E CA 1.340 57.774 56.400 0.057 0.000 0.860 18 E CB -0.996 28.738 29.700 0.056 0.000 0.755 18 E HN 0.284 nan 8.360 nan 0.000 0.462 19 L N -0.011 121.324 121.223 0.188 0.000 2.005 19 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 19 L C 2.650 179.756 176.870 0.394 0.000 1.072 19 L CA 1.095 56.163 54.840 0.380 0.000 0.744 19 L CB -0.540 41.709 42.059 0.317 0.000 0.895 19 L HN 0.095 nan 8.230 nan 0.000 0.433 20 I N -0.199 120.550 120.570 0.298 0.000 2.248 20 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 20 I C 2.864 179.042 176.117 0.102 0.000 1.107 20 I CA 1.488 62.939 61.300 0.253 0.000 1.373 20 I CB -0.530 37.559 38.000 0.149 0.000 1.055 20 I HN 0.332 nan 8.210 nan 0.000 0.418 21 R N 1.401 121.945 120.500 0.074 0.000 2.093 21 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 21 R C 2.390 178.669 176.300 -0.035 0.000 1.101 21 R CA 0.918 57.024 56.100 0.011 0.000 0.979 21 R CB -0.027 30.274 30.300 0.003 0.000 0.877 21 R HN 0.301 nan 8.270 nan 0.000 0.441 22 R N -0.787 119.704 120.500 -0.014 0.000 2.090 22 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 22 R C 1.199 177.211 176.300 -0.481 0.000 1.110 22 R CA 1.252 57.209 56.100 -0.238 0.000 0.973 22 R CB 0.054 30.191 30.300 -0.272 0.000 0.869 22 R HN 0.258 nan 8.270 nan 0.000 0.440 23 F N -0.926 118.858 119.950 -0.276 0.000 2.746 23 F HA 0.348 4.875 4.527 -0.000 0.000 0.313 23 F C 0.805 176.315 175.800 -0.483 0.000 1.095 23 F CA -0.035 57.701 58.000 -0.441 0.000 1.224 23 F CB 0.370 38.934 39.000 -0.728 0.000 1.060 23 F HN 0.022 nan 8.300 nan 0.000 0.584 24 G N 1.301 109.987 108.800 -0.189 0.000 2.686 24 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.211 24 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.211 24 G C -1.102 173.706 174.900 -0.153 0.000 0.829 24 G CA -0.572 44.459 45.100 -0.115 0.000 0.993 24 G HN 0.228 nan 8.290 nan 0.000 0.330 25 Y N 1.662 121.994 120.300 0.053 0.000 2.491 25 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 25 Y C 1.374 177.283 175.900 0.015 0.000 0.969 25 Y CA -0.885 57.233 58.100 0.030 0.000 1.241 25 Y CB 1.891 40.352 38.460 0.002 0.000 1.105 25 Y HN 0.563 nan 8.280 nan 0.000 0.503 26 Q N 1.662 121.568 119.800 0.178 0.000 2.576 26 Q HA -0.090 4.250 4.340 -0.000 0.000 0.218 26 Q C -0.243 175.820 176.000 0.104 0.000 0.983 26 Q CA 0.868 56.737 55.803 0.111 0.000 0.920 26 Q CB -0.138 28.653 28.738 0.089 0.000 0.973 26 Q HN 0.510 nan 8.270 nan 0.000 0.528 27 N N -1.899 116.871 118.700 0.118 0.000 2.431 27 N HA 0.019 4.759 4.740 -0.000 0.000 0.275 27 N C 0.486 175.982 175.510 -0.023 0.000 1.091 27 N CA 0.148 53.243 53.050 0.076 0.000 0.922 27 N CB 1.377 39.945 38.487 0.135 0.000 1.666 27 N HN -0.134 nan 8.380 nan 0.000 0.484 28 V N 1.225 121.055 119.914 -0.141 0.000 2.453 28 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 28 V C 1.663 177.429 176.094 -0.546 0.000 1.068 28 V CA 1.557 63.611 62.300 -0.410 0.000 1.070 28 V CB -0.828 30.617 31.823 -0.630 0.000 0.664 28 V HN 0.682 nan 8.190 nan 0.000 0.461 29 W N 0.576 121.826 121.300 -0.084 0.000 2.523 29 W HA 0.149 4.809 4.660 -0.000 0.000 0.278 29 W C 2.479 178.913 176.519 -0.142 0.000 1.236 29 W CA 0.552 57.845 57.345 -0.087 0.000 1.306 29 W CB -0.373 29.058 29.460 -0.049 0.000 1.101 29 W HN 0.180 nan 8.180 nan 0.000 0.577 30 E N 0.556 120.763 120.200 0.012 0.000 2.267 30 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 30 E C 0.823 177.128 176.600 -0.492 0.000 0.998 30 E CA 0.514 56.836 56.400 -0.129 0.000 0.830 30 E CB -0.317 29.364 29.700 -0.033 0.000 0.751 30 E HN -0.052 nan 8.360 nan 0.000 0.491 31 V N 3.387 122.939 119.914 -0.605 0.000 2.540 31 V HA 0.024 4.144 4.120 -0.000 0.000 0.297 31 V C -2.149 173.749 176.094 -0.326 0.000 1.024 31 V CA -1.618 60.239 62.300 -0.739 0.000 1.105 31 V CB 0.665 32.215 31.823 -0.455 0.000 0.938 31 V HN -0.002 nan 8.190 nan 0.000 0.482 32 P HA 0.189 nan 4.420 nan 0.000 0.270 32 P C -0.906 176.431 177.300 0.062 0.000 1.242 32 P CA 0.063 63.115 63.100 -0.081 0.000 0.768 32 P CB 0.281 31.929 31.700 -0.086 0.000 0.820 33 R N 3.096 123.616 120.500 0.033 0.000 2.923 33 R HA 0.634 4.974 4.340 -0.000 0.000 0.252 33 R C -0.215 176.006 176.300 -0.132 0.000 1.130 33 R CA -1.319 54.756 56.100 -0.042 0.000 1.043 33 R CB 0.753 31.078 30.300 0.042 0.000 1.205 33 R HN 0.287 nan 8.270 nan 0.000 0.495 34 L N 1.768 122.831 121.223 -0.266 0.000 2.331 34 L HA 0.160 4.500 4.340 -0.000 0.000 0.278 34 L C 1.272 178.023 176.870 -0.198 0.000 1.106 34 L CA -0.241 54.429 54.840 -0.283 0.000 0.824 34 L CB 1.005 42.741 42.059 -0.538 0.000 1.142 34 L HN 0.678 nan 8.230 nan 0.000 0.443 35 E N 3.013 123.126 120.200 -0.145 0.000 2.079 35 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 35 E C -0.052 176.473 176.600 -0.125 0.000 0.961 35 E CA 0.723 57.065 56.400 -0.096 0.000 0.823 35 E CB 0.520 30.183 29.700 -0.062 0.000 0.789 35 E HN 0.620 nan 8.360 nan 0.000 0.459 36 K N -1.181 119.134 120.400 -0.143 0.000 2.660 36 K HA 0.396 4.716 4.320 -0.000 0.000 0.285 36 K C -1.346 175.170 176.600 -0.142 0.000 0.997 36 K CA -0.577 55.619 56.287 -0.150 0.000 0.861 36 K CB 1.378 33.812 32.500 -0.110 0.000 1.469 36 K HN -0.159 nan 8.250 nan 0.000 0.395 37 V N 1.380 121.198 119.914 -0.160 0.000 2.540 37 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 37 V C -0.963 175.023 176.094 -0.181 0.000 1.035 37 V CA -0.781 61.433 62.300 -0.143 0.000 0.873 37 V CB 1.752 33.481 31.823 -0.156 0.000 0.992 37 V HN 0.562 nan 8.190 nan 0.000 0.428 38 V N 6.052 125.883 119.914 -0.139 0.000 2.409 38 V HA 0.489 4.609 4.120 -0.000 0.000 0.290 38 V C -0.273 175.747 176.094 -0.124 0.000 1.017 38 V CA -0.552 61.665 62.300 -0.139 0.000 0.841 38 V CB 1.453 33.218 31.823 -0.097 0.000 1.003 38 V HN 0.827 nan 8.190 nan 0.000 0.426 39 I N 2.499 122.972 120.570 -0.163 0.000 2.577 39 I HA 0.705 4.875 4.170 -0.000 0.000 0.300 39 I C -0.255 175.816 176.117 -0.076 0.000 0.990 39 I CA 0.191 61.428 61.300 -0.106 0.000 1.283 39 I CB 1.422 39.344 38.000 -0.131 0.000 1.411 39 I HN 0.662 nan 8.210 nan 0.000 0.515 40 N N 3.923 122.598 118.700 -0.041 0.000 2.371 40 N HA 0.304 5.044 4.740 -0.000 0.000 0.280 40 N C -1.916 173.582 175.510 -0.020 0.000 1.084 40 N CA -0.519 52.509 53.050 -0.036 0.000 0.892 40 N CB 2.077 40.541 38.487 -0.039 0.000 1.653 40 N HN 0.847 nan 8.380 nan 0.000 0.480 41 Q N 1.485 121.272 119.800 -0.021 0.000 2.333 41 Q HA 0.369 4.709 4.340 -0.000 0.000 0.268 41 Q C 0.934 176.923 176.000 -0.018 0.000 1.007 41 Q CA -0.829 54.967 55.803 -0.013 0.000 0.810 41 Q CB 2.010 30.742 28.738 -0.010 0.000 1.264 41 Q HN 0.841 nan 8.270 nan 0.000 0.452 42 G N 2.131 110.919 108.800 -0.019 0.000 2.414 42 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 42 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 42 G C 0.420 175.306 174.900 -0.022 0.000 1.188 42 G CA 0.061 45.146 45.100 -0.024 0.000 0.783 42 G HN 0.549 nan 8.290 nan 0.000 0.537 43 L N 0.730 121.940 121.223 -0.021 0.000 3.755 43 L HA -0.149 4.191 4.340 -0.000 0.000 0.587 43 L C 1.916 178.774 176.870 -0.020 0.000 1.235 43 L CA 0.278 55.107 54.840 -0.017 0.000 0.876 43 L CB -1.788 40.263 42.059 -0.013 0.000 1.431 43 L HN 0.258 nan 8.230 nan 0.000 0.840 44 G N -0.184 108.598 108.800 -0.029 0.000 2.475 44 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 44 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 44 G C 1.069 175.961 174.900 -0.013 0.000 1.125 44 G CA 0.906 45.987 45.100 -0.031 0.000 0.755 44 G HN 0.724 nan 8.290 nan 0.000 0.565 45 E N 0.344 120.538 120.200 -0.011 0.000 4.505 45 E HA 0.361 4.711 4.350 -0.000 0.000 0.553 45 E C 1.684 178.284 176.600 -0.000 0.000 1.022 45 E CA 0.553 56.952 56.400 -0.001 0.000 3.619 45 E CB -0.622 29.077 29.700 -0.001 0.000 2.034 45 E HN 0.941 nan 8.360 nan 0.000 0.479 46 A N 0.841 123.661 122.820 0.000 0.000 1.293 46 A HA -0.491 3.829 4.320 -0.000 0.000 0.322 46 A C 1.447 179.032 177.584 0.002 0.000 1.764 46 A CA 3.886 55.922 52.037 -0.001 0.000 1.092 46 A CB -2.486 16.512 19.000 -0.004 0.000 1.471 46 A HN 0.863 nan 8.150 nan 0.000 0.722 47 K N -0.840 119.562 120.400 0.003 0.000 2.584 47 K HA -0.355 3.965 4.320 -0.000 0.000 0.159 47 K C 1.261 177.864 176.600 0.005 0.000 0.671 47 K CA 2.190 58.480 56.287 0.005 0.000 0.850 47 K CB -0.978 31.528 32.500 0.010 0.000 0.276 47 K HN 0.823 nan 8.250 nan 0.000 1.055 48 E N 1.028 121.232 120.200 0.008 0.000 4.191 48 E HA -0.153 4.197 4.350 -0.000 0.000 0.576 48 E C 0.693 177.296 176.600 0.005 0.000 0.354 48 E CA 0.941 57.345 56.400 0.007 0.000 3.711 48 E CB -0.295 29.411 29.700 0.009 0.000 2.371 48 E HN 0.636 nan 8.360 nan 0.000 0.331 49 D N -1.085 119.319 120.400 0.006 0.000 3.028 49 D HA -0.316 4.324 4.640 -0.000 0.000 0.211 49 D C 0.362 176.663 176.300 0.003 0.000 1.136 49 D CA 1.576 55.579 54.000 0.005 0.000 0.987 49 D CB -0.969 39.834 40.800 0.006 0.000 1.128 49 D HN 0.577 nan 8.370 nan 0.000 0.406 50 A N -1.110 121.711 122.820 0.002 0.000 3.052 50 A HA -0.321 3.999 4.320 -0.000 0.000 0.271 50 A C 0.602 178.185 177.584 -0.001 0.000 1.246 50 A CA 2.055 54.092 52.037 0.000 0.000 0.966 50 A CB -1.004 17.996 19.000 -0.000 0.000 1.024 50 A HN 0.411 nan 8.150 nan 0.000 0.736 51 R N 0.087 120.587 120.500 -0.001 0.000 2.438 51 R HA 0.413 4.753 4.340 -0.000 0.000 0.287 51 R C 1.827 178.124 176.300 -0.004 0.000 1.077 51 R CA 0.125 56.223 56.100 -0.002 0.000 1.034 51 R CB 0.199 30.498 30.300 -0.002 0.000 0.993 51 R HN 0.739 nan 8.270 nan 0.000 0.459 52 I N 0.483 121.050 120.570 -0.006 0.000 2.139 52 I HA -0.330 3.840 4.170 -0.000 0.000 0.211 52 I C 0.491 176.604 176.117 -0.007 0.000 1.000 52 I CA 0.805 62.101 61.300 -0.007 0.000 1.327 52 I CB -0.310 37.685 38.000 -0.009 0.000 1.052 52 I HN 0.336 nan 8.210 nan 0.000 0.385 53 L N 0.482 121.700 121.223 -0.008 0.000 3.814 53 L HA -0.150 4.190 4.340 -0.000 0.000 0.408 53 L C 0.352 177.216 176.870 -0.011 0.000 1.213 53 L CA 0.775 55.609 54.840 -0.009 0.000 0.876 53 L CB -2.534 39.520 42.059 -0.007 0.000 2.047 53 L HN 0.701 nan 8.230 nan 0.000 0.737 54 E N -1.524 118.669 120.200 -0.012 0.000 2.541 54 E HA 0.146 4.496 4.350 -0.000 0.000 0.219 54 E C 1.525 178.116 176.600 -0.015 0.000 0.922 54 E CA -0.165 56.227 56.400 -0.015 0.000 1.095 54 E CB 0.259 29.951 29.700 -0.014 0.000 1.112 54 E HN 0.087 nan 8.360 nan 0.000 0.516 55 K N 0.484 120.876 120.400 -0.014 0.000 2.574 55 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 55 K C 0.741 177.332 176.600 -0.014 0.000 1.035 55 K CA 0.654 56.932 56.287 -0.015 0.000 0.982 55 K CB 0.098 32.590 32.500 -0.014 0.000 0.795 55 K HN 0.171 nan 8.250 nan 0.000 0.491 56 A N -1.231 121.580 122.820 -0.015 0.000 2.312 56 A HA 0.334 4.654 4.320 -0.000 0.000 0.215 56 A C 1.787 179.357 177.584 -0.023 0.000 1.256 56 A CA 0.550 52.578 52.037 -0.015 0.000 0.966 56 A CB 0.264 19.257 19.000 -0.011 0.000 1.053 56 A HN 0.184 nan 8.150 nan 0.000 0.510 57 A N 0.562 123.368 122.820 -0.024 0.000 1.878 57 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 57 A C 1.895 179.460 177.584 -0.031 0.000 1.192 57 A CA 1.495 53.514 52.037 -0.029 0.000 0.619 57 A CB -0.413 18.571 19.000 -0.026 0.000 0.837 57 A HN 0.475 nan 8.150 nan 0.000 0.446 58 Q N 0.381 120.166 119.800 -0.025 0.000 2.482 58 Q HA 0.084 4.424 4.340 -0.000 0.000 0.209 58 Q C 1.168 177.153 176.000 -0.025 0.000 0.961 58 Q CA 1.345 57.134 55.803 -0.024 0.000 0.945 58 Q CB -0.284 28.443 28.738 -0.019 0.000 1.012 58 Q HN 0.840 nan 8.270 nan 0.000 0.515 59 E N -0.104 120.079 120.200 -0.028 0.000 2.175 59 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 59 E C 1.502 178.074 176.600 -0.047 0.000 0.934 59 E CA 0.107 56.491 56.400 -0.028 0.000 0.870 59 E CB -0.023 29.666 29.700 -0.019 0.000 0.838 59 E HN 0.299 nan 8.360 nan 0.000 0.474 60 L N 1.858 123.048 121.223 -0.054 0.000 1.976 60 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 60 L C 2.440 179.255 176.870 -0.091 0.000 1.071 60 L CA 2.566 57.355 54.840 -0.084 0.000 0.746 60 L CB -1.082 40.935 42.059 -0.069 0.000 0.890 60 L HN 0.203 nan 8.230 nan 0.000 0.432 61 A N -0.274 122.506 122.820 -0.067 0.000 1.927 61 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 61 A C 2.274 179.828 177.584 -0.049 0.000 1.185 61 A CA 2.158 54.159 52.037 -0.059 0.000 0.639 61 A CB -1.355 17.619 19.000 -0.044 0.000 0.820 61 A HN 0.583 nan 8.150 nan 0.000 0.451 62 L N -0.044 121.152 121.223 -0.044 0.000 2.270 62 L HA -0.161 4.178 4.340 -0.000 0.000 0.217 62 L C 1.936 178.785 176.870 -0.036 0.000 1.107 62 L CA 2.311 57.132 54.840 -0.032 0.000 0.772 62 L CB -0.400 41.643 42.059 -0.027 0.000 0.902 62 L HN 0.643 nan 8.230 nan 0.000 0.439 63 I N -4.710 115.816 120.570 -0.073 0.000 4.070 63 I HA 0.059 4.229 4.170 -0.000 0.000 0.328 63 I C 1.636 177.755 176.117 0.004 0.000 1.298 63 I CA 0.820 62.062 61.300 -0.098 0.000 1.173 63 I CB 0.144 37.946 38.000 -0.329 0.000 1.051 63 I HN 0.150 nan 8.210 nan 0.000 0.409 64 T N -0.525 114.033 114.554 0.005 0.000 2.999 64 T HA 0.342 4.692 4.350 -0.000 0.000 0.247 64 T C 1.427 176.139 174.700 0.021 0.000 1.012 64 T CA 0.956 63.082 62.100 0.043 0.000 1.048 64 T CB 0.029 68.833 68.868 -0.106 0.000 1.020 64 T HN 0.656 nan 8.240 nan 0.000 0.478 65 G N 1.117 109.915 108.800 -0.003 0.000 2.176 65 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.232 65 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.232 65 G C -0.154 174.734 174.900 -0.019 0.000 0.986 65 G CA 0.008 45.108 45.100 -0.001 0.000 0.643 65 G HN 0.596 nan 8.290 nan 0.000 0.522 66 Q N 0.056 119.832 119.800 -0.040 0.000 2.347 66 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 66 Q C -0.776 175.193 176.000 -0.052 0.000 1.064 66 Q CA -1.116 54.658 55.803 -0.048 0.000 0.800 66 Q CB 1.797 30.495 28.738 -0.067 0.000 1.304 66 Q HN 0.275 nan 8.270 nan 0.000 0.438 67 K N 1.434 121.809 120.400 -0.041 0.000 2.350 67 K HA 0.294 4.614 4.320 -0.000 0.000 0.279 67 K C -2.491 174.081 176.600 -0.047 0.000 1.027 67 K CA -1.172 55.092 56.287 -0.039 0.000 0.969 67 K CB -0.455 32.027 32.500 -0.030 0.000 0.954 67 K HN 0.180 nan 8.250 nan 0.000 0.474 68 P HA 0.290 nan 4.420 nan 0.000 0.289 68 P C -1.121 176.154 177.300 -0.041 0.000 1.299 68 P CA -0.775 62.295 63.100 -0.052 0.000 0.766 68 P CB 0.700 32.369 31.700 -0.052 0.000 1.226 69 A N 0.137 122.933 122.820 -0.041 0.000 2.410 69 A HA 0.450 4.770 4.320 -0.000 0.000 0.289 69 A C -0.463 177.103 177.584 -0.030 0.000 1.200 69 A CA -0.704 51.313 52.037 -0.034 0.000 0.751 69 A CB 0.210 19.189 19.000 -0.034 0.000 1.161 69 A HN 0.359 nan 8.150 nan 0.000 0.459 70 V N 2.019 121.918 119.914 -0.025 0.000 2.519 70 V HA 0.157 4.277 4.120 -0.000 0.000 0.258 70 V C 0.830 176.913 176.094 -0.020 0.000 0.989 70 V CA 0.679 62.966 62.300 -0.022 0.000 1.170 70 V CB -1.299 30.514 31.823 -0.018 0.000 1.066 70 V HN 0.866 nan 8.190 nan 0.000 0.469 71 T N 4.974 119.515 114.554 -0.021 0.000 2.898 71 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 71 T C 0.816 175.507 174.700 -0.015 0.000 1.049 71 T CA -0.045 62.044 62.100 -0.019 0.000 1.095 71 T CB 0.800 69.655 68.868 -0.021 0.000 0.976 71 T HN 0.860 nan 8.240 nan 0.000 0.539 72 R N 1.924 122.417 120.500 -0.012 0.000 2.188 72 R HA 0.758 5.098 4.340 -0.000 0.000 0.118 72 R C -0.545 175.751 176.300 -0.007 0.000 1.695 72 R CA -0.530 55.565 56.100 -0.009 0.000 1.482 72 R CB 0.076 30.372 30.300 -0.007 0.000 1.232 72 R HN 0.649 nan 8.270 nan 0.000 0.459 73 A N 0.624 123.441 122.820 -0.004 0.000 2.500 73 A HA 0.294 4.614 4.320 -0.000 0.000 0.291 73 A C -0.294 177.290 177.584 -0.000 0.000 1.048 73 A CA -0.625 51.411 52.037 -0.001 0.000 0.791 73 A CB 1.547 20.548 19.000 0.003 0.000 1.309 73 A HN 0.457 nan 8.150 nan 0.000 0.397 74 K N 0.751 121.151 120.400 -0.001 0.000 2.009 74 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 74 K C 0.916 177.517 176.600 0.003 0.000 1.049 74 K CA 1.263 57.550 56.287 -0.000 0.000 0.929 74 K CB -0.053 32.446 32.500 -0.001 0.000 0.714 74 K HN 0.499 nan 8.250 nan 0.000 0.440 75 K N 0.134 120.538 120.400 0.006 0.000 2.307 75 K HA 0.377 4.697 4.320 -0.000 0.000 0.239 75 K C -0.226 176.381 176.600 0.012 0.000 1.083 75 K CA -0.523 55.770 56.287 0.008 0.000 0.913 75 K CB 1.906 34.412 32.500 0.010 0.000 1.322 75 K HN -0.138 nan 8.250 nan 0.000 0.514 76 S N 0.333 116.041 115.700 0.013 0.000 2.681 76 S HA 0.652 5.122 4.470 -0.000 0.000 0.299 76 S C -0.562 174.053 174.600 0.024 0.000 1.113 76 S CA -0.689 57.521 58.200 0.017 0.000 1.013 76 S CB 0.995 64.202 63.200 0.012 0.000 1.076 76 S HN 0.314 nan 8.310 nan 0.000 0.534 77 I N 2.566 123.154 120.570 0.030 0.000 2.608 77 I HA 0.124 4.294 4.170 -0.000 0.000 0.280 77 I C 1.007 177.145 176.117 0.034 0.000 1.186 77 I CA -0.186 61.139 61.300 0.042 0.000 1.081 77 I CB 1.238 39.283 38.000 0.075 0.000 1.272 77 I HN 0.782 nan 8.210 nan 0.000 0.460 78 S N 3.733 119.438 115.700 0.009 0.000 2.414 78 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 78 S C 1.457 176.031 174.600 -0.043 0.000 1.022 78 S CA 1.263 59.456 58.200 -0.011 0.000 0.958 78 S CB -0.050 63.139 63.200 -0.019 0.000 0.797 78 S HN 0.660 nan 8.310 nan 0.000 0.493 79 N N 1.270 119.938 118.700 -0.054 0.000 2.007 79 N HA -0.094 4.646 4.740 -0.000 0.000 0.197 79 N C -0.219 175.133 175.510 -0.263 0.000 1.050 79 N CA 1.434 54.391 53.050 -0.156 0.000 0.856 79 N CB -0.387 38.041 38.487 -0.097 0.000 1.050 79 N HN 0.422 nan 8.380 nan 0.000 0.423 80 F N 1.772 121.721 119.950 -0.001 0.000 2.438 80 F HA 0.391 4.918 4.527 -0.000 0.000 0.315 80 F C -0.267 175.532 175.800 -0.001 0.000 1.258 80 F CA -0.659 57.341 58.000 -0.001 0.000 1.180 80 F CB 0.048 39.048 39.000 -0.001 0.000 1.412 80 F HN -0.084 nan 8.300 nan 0.000 0.544 81 K N -0.109 120.378 120.400 0.146 0.000 1.135 81 K HA -0.265 4.055 4.320 -0.000 0.000 0.764 81 K C 0.309 176.949 176.600 0.066 0.000 1.864 81 K CA 0.163 56.505 56.287 0.091 0.000 1.361 81 K CB -0.798 31.763 32.500 0.102 0.000 2.469 81 K HN 0.585 nan 8.250 nan 0.000 0.418 82 L N -0.632 120.618 121.223 0.044 0.000 4.078 82 L HA -0.358 3.982 4.340 -0.000 0.000 0.537 82 L C 0.506 177.392 176.870 0.026 0.000 1.134 82 L CA 1.358 56.216 54.840 0.030 0.000 0.726 82 L CB 0.152 42.227 42.059 0.026 0.000 0.257 82 L HN 0.745 nan 8.230 nan 0.000 1.020 83 R N 0.035 120.546 120.500 0.018 0.000 2.905 83 R HA 0.374 4.714 4.340 -0.000 0.000 0.260 83 R C -1.159 175.147 176.300 0.010 0.000 1.086 83 R CA -1.056 55.053 56.100 0.014 0.000 0.978 83 R CB 0.543 30.849 30.300 0.011 0.000 1.215 83 R HN 0.401 nan 8.270 nan 0.000 0.480 84 K N 0.577 120.982 120.400 0.008 0.000 2.272 84 K HA 0.201 4.521 4.320 -0.000 0.000 0.259 84 K C 0.381 176.983 176.600 0.003 0.000 1.280 84 K CA 0.833 57.123 56.287 0.005 0.000 1.275 84 K CB -1.122 31.380 32.500 0.004 0.000 0.800 84 K HN 0.767 nan 8.250 nan 0.000 0.484 85 G N 1.816 110.618 108.800 0.002 0.000 2.601 85 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.080 85 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.080 85 G C 0.516 175.415 174.900 -0.001 0.000 1.046 85 G CA -0.390 44.710 45.100 0.000 0.000 1.143 85 G HN 0.401 nan 8.290 nan 0.000 0.507 86 M N 1.657 121.257 119.600 -0.000 0.000 2.252 86 M HA -0.016 4.464 4.480 -0.000 0.000 0.257 86 M C -1.047 175.252 176.300 -0.002 0.000 1.077 86 M CA 1.642 56.941 55.300 -0.001 0.000 1.066 86 M CB -1.930 30.670 32.600 -0.000 0.000 1.380 86 M HN 0.256 nan 8.290 nan 0.000 0.412 87 P HA -0.173 nan 4.420 nan 0.000 0.297 87 P C -0.672 176.626 177.300 -0.004 0.000 1.921 87 P CA 1.006 64.106 63.100 0.000 0.000 1.692 87 P CB 0.163 31.863 31.700 0.001 0.000 0.377 88 I N -1.821 118.745 120.570 -0.005 0.000 2.863 88 I HA 0.810 4.980 4.170 -0.000 0.000 0.311 88 I C 0.666 176.775 176.117 -0.013 0.000 1.026 88 I CA -0.246 61.048 61.300 -0.009 0.000 1.077 88 I CB 1.499 39.494 38.000 -0.009 0.000 1.262 88 I HN 0.544 nan 8.210 nan 0.000 0.461 89 G N 2.558 111.348 108.800 -0.016 0.000 2.542 89 G HA2 0.358 4.318 3.960 -0.000 0.000 0.391 89 G HA3 0.358 4.318 3.960 -0.000 0.000 0.391 89 G C -2.158 172.728 174.900 -0.023 0.000 1.551 89 G CA -0.910 44.179 45.100 -0.020 0.000 0.946 89 G HN 0.425 nan 8.290 nan 0.000 0.662 90 L N 2.554 123.761 121.223 -0.026 0.000 2.341 90 L HA 0.905 5.245 4.340 -0.000 0.000 0.278 90 L C 0.236 177.082 176.870 -0.040 0.000 1.005 90 L CA -0.869 53.952 54.840 -0.032 0.000 0.818 90 L CB 1.699 43.740 42.059 -0.031 0.000 1.259 90 L HN 0.766 nan 8.230 nan 0.000 0.418 91 R N 3.328 123.800 120.500 -0.046 0.000 2.744 91 R HA 0.859 5.199 4.340 -0.000 0.000 0.279 91 R C -2.186 174.071 176.300 -0.070 0.000 0.977 91 R CA -0.536 55.529 56.100 -0.057 0.000 0.906 91 R CB 2.293 32.563 30.300 -0.050 0.000 1.197 91 R HN 0.444 nan 8.270 nan 0.000 0.463 92 V N 1.877 121.736 119.914 -0.093 0.000 3.012 92 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 92 V C -1.392 174.623 176.094 -0.132 0.000 1.166 92 V CA -0.304 61.930 62.300 -0.110 0.000 0.974 92 V CB 2.747 34.490 31.823 -0.133 0.000 1.040 92 V HN 0.881 nan 8.190 nan 0.000 0.428 93 T N 7.649 122.131 114.554 -0.119 0.000 2.821 93 T HA 0.526 4.876 4.350 -0.000 0.000 0.307 93 T C -0.427 174.191 174.700 -0.137 0.000 1.034 93 T CA -0.171 61.856 62.100 -0.123 0.000 0.953 93 T CB 0.457 69.272 68.868 -0.088 0.000 0.968 93 T HN 0.524 nan 8.240 nan 0.000 0.462 94 L N 4.115 125.226 121.223 -0.187 0.000 2.260 94 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 94 L C 0.480 177.259 176.870 -0.152 0.000 1.057 94 L CA -0.658 54.070 54.840 -0.187 0.000 0.811 94 L CB 0.620 42.501 42.059 -0.296 0.000 1.184 94 L HN 0.336 nan 8.230 nan 0.000 0.429 95 R N 2.175 122.613 120.500 -0.104 0.000 2.902 95 R HA 0.641 4.981 4.340 -0.000 0.000 0.258 95 R C -0.258 176.016 176.300 -0.042 0.000 1.071 95 R CA -0.780 55.270 56.100 -0.083 0.000 1.024 95 R CB 1.227 31.500 30.300 -0.045 0.000 1.184 95 R HN 0.447 nan 8.270 nan 0.000 0.492 96 R N 0.188 120.684 120.500 -0.007 0.000 3.273 96 R HA -0.323 4.017 4.340 -0.000 0.000 0.665 96 R C 0.375 176.796 176.300 0.201 0.000 0.241 96 R CA 1.293 57.465 56.100 0.121 0.000 2.038 96 R CB -0.883 29.486 30.300 0.116 0.000 0.779 96 R HN 0.836 nan 8.270 nan 0.000 0.652 97 D N 0.079 120.666 120.400 0.312 0.000 3.691 97 D HA -0.304 4.336 4.640 -0.000 0.000 0.228 97 D C 1.886 178.338 176.300 0.253 0.000 1.236 97 D CA 2.754 56.939 54.000 0.309 0.000 0.888 97 D CB -0.253 40.637 40.800 0.150 0.000 0.969 97 D HN 0.400 nan 8.370 nan 0.000 0.560 98 R N -0.410 120.172 120.500 0.136 0.000 2.112 98 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 98 R C 2.484 178.851 176.300 0.112 0.000 1.137 98 R CA 1.746 57.907 56.100 0.102 0.000 0.944 98 R CB -0.437 29.884 30.300 0.036 0.000 0.857 98 R HN 0.371 nan 8.270 nan 0.000 0.435 99 M N -0.146 119.464 119.600 0.017 0.000 2.113 99 M HA -0.281 4.199 4.480 -0.000 0.000 0.255 99 M C 1.612 177.933 176.300 0.036 0.000 1.073 99 M CA 2.101 57.352 55.300 -0.083 0.000 1.091 99 M CB -0.349 32.089 32.600 -0.270 0.000 1.309 99 M HN 0.210 nan 8.290 nan 0.000 0.407 100 W N 0.922 122.277 121.300 0.090 0.000 2.353 100 W HA -0.164 4.496 4.660 -0.000 0.000 0.319 100 W C 2.258 178.848 176.519 0.119 0.000 1.207 100 W CA 1.285 58.688 57.345 0.098 0.000 1.291 100 W CB -0.812 28.676 29.460 0.047 0.000 1.159 100 W HN 0.492 nan 8.180 nan 0.000 0.478 101 I N -2.053 118.727 120.570 0.349 0.000 2.623 101 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 101 I C 1.985 178.234 176.117 0.220 0.000 1.204 101 I CA 1.378 62.814 61.300 0.226 0.000 1.444 101 I CB -1.245 36.852 38.000 0.162 0.000 1.094 101 I HN 0.071 nan 8.210 nan 0.000 0.451 102 F N 0.877 120.883 119.950 0.093 0.000 2.147 102 F HA 0.119 4.646 4.527 -0.000 0.000 0.291 102 F C 2.049 177.898 175.800 0.081 0.000 1.093 102 F CA 1.338 59.375 58.000 0.061 0.000 1.263 102 F CB -0.237 38.774 39.000 0.019 0.000 1.036 102 F HN -0.018 nan 8.300 nan 0.000 0.481 103 L N 0.443 121.823 121.223 0.261 0.000 2.083 103 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 103 L C 2.381 179.261 176.870 0.015 0.000 1.083 103 L CA 1.772 56.681 54.840 0.116 0.000 0.752 103 L CB -0.778 41.431 42.059 0.251 0.000 0.899 103 L HN 0.269 nan 8.230 nan 0.000 0.433 104 E N 0.354 120.615 120.200 0.103 0.000 2.273 104 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 104 E C 1.783 178.375 176.600 -0.013 0.000 1.002 104 E CA 1.231 57.676 56.400 0.075 0.000 0.828 104 E CB 0.221 29.990 29.700 0.114 0.000 0.747 104 E HN 0.462 nan 8.360 nan 0.000 0.491 105 K N -0.683 119.666 120.400 -0.085 0.000 2.370 105 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 105 K C 1.835 178.319 176.600 -0.193 0.000 1.070 105 K CA -0.003 56.215 56.287 -0.115 0.000 0.998 105 K CB 0.195 32.641 32.500 -0.091 0.000 0.911 105 K HN 0.053 nan 8.250 nan 0.000 0.533 106 L N 1.256 122.310 121.223 -0.282 0.000 2.201 106 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 106 L C 1.412 178.109 176.870 -0.288 0.000 1.105 106 L CA 1.669 56.316 54.840 -0.321 0.000 0.775 106 L CB -0.015 41.835 42.059 -0.349 0.000 0.913 106 L HN 0.083 nan 8.230 nan 0.000 0.440 107 L N -1.479 119.609 121.223 -0.224 0.000 2.664 107 L HA 0.216 4.556 4.340 -0.000 0.000 0.233 107 L C 1.188 177.990 176.870 -0.114 0.000 1.113 107 L CA 0.057 54.784 54.840 -0.188 0.000 0.896 107 L CB -0.201 41.757 42.059 -0.168 0.000 1.163 107 L HN 0.225 nan 8.230 nan 0.000 0.497 108 N N -1.418 117.218 118.700 -0.107 0.000 2.460 108 N HA 0.043 4.783 4.740 -0.000 0.000 0.193 108 N C 1.300 176.752 175.510 -0.096 0.000 1.080 108 N CA 0.396 53.402 53.050 -0.073 0.000 0.869 108 N CB 0.913 39.376 38.487 -0.040 0.000 1.201 108 N HN -0.065 nan 8.380 nan 0.000 0.457 109 V N -0.432 119.402 119.914 -0.133 0.000 3.102 109 V HA 0.373 4.493 4.120 -0.000 0.000 0.225 109 V C 1.851 177.808 176.094 -0.228 0.000 1.301 109 V CA 0.733 62.946 62.300 -0.145 0.000 1.308 109 V CB -0.753 31.007 31.823 -0.104 0.000 1.129 109 V HN 0.180 nan 8.190 nan 0.000 0.502 110 A N 1.123 123.766 122.820 -0.295 0.000 1.908 110 A HA -0.214 4.106 4.320 -0.000 0.000 0.211 110 A C 2.113 179.407 177.584 -0.485 0.000 1.225 110 A CA 2.417 54.170 52.037 -0.473 0.000 0.689 110 A CB -1.113 17.536 19.000 -0.586 0.000 0.843 110 A HN 0.414 nan 8.150 nan 0.000 0.472 111 L N -0.182 120.732 121.223 -0.516 0.000 2.085 111 L HA -0.234 4.106 4.340 -0.000 0.000 0.218 111 L C -0.401 176.001 176.870 -0.780 0.000 1.080 111 L CA 2.167 56.560 54.840 -0.745 0.000 0.776 111 L CB -1.721 39.904 42.059 -0.723 0.000 0.891 111 L HN 0.324 nan 8.230 nan 0.000 0.437 112 P HA -0.134 nan 4.420 nan 0.000 0.218 112 P C 0.557 177.708 177.300 -0.249 0.000 1.149 112 P CA 1.092 64.018 63.100 -0.291 0.000 0.817 112 P CB 0.033 31.626 31.700 -0.179 0.000 0.785 113 R N 0.492 120.829 120.500 -0.271 0.000 4.138 113 R HA 0.362 4.702 4.340 -0.000 0.000 0.206 113 R C -0.198 175.961 176.300 -0.234 0.000 1.667 113 R CA -0.477 55.495 56.100 -0.213 0.000 1.481 113 R CB -1.810 28.371 30.300 -0.198 0.000 1.388 113 R HN 0.253 nan 8.270 nan 0.000 0.776 114 I N 0.769 121.216 120.570 -0.205 0.000 2.894 114 I HA 0.259 4.429 4.170 -0.000 0.000 0.302 114 I C 1.434 177.515 176.117 -0.060 0.000 1.188 114 I CA -1.229 59.975 61.300 -0.159 0.000 1.014 114 I CB 2.337 40.202 38.000 -0.225 0.000 1.242 114 I HN 0.318 nan 8.210 nan 0.000 0.430 115 R N 2.321 122.803 120.500 -0.029 0.000 2.344 115 R HA -0.289 4.051 4.340 -0.000 0.000 0.216 115 R C -0.097 176.215 176.300 0.020 0.000 1.089 115 R CA 2.502 58.602 56.100 -0.000 0.000 0.804 115 R CB -0.586 29.724 30.300 0.017 0.000 0.929 115 R HN 0.659 nan 8.270 nan 0.000 0.393 116 D N -1.291 119.149 120.400 0.066 0.000 3.054 116 D HA 0.211 4.851 4.640 -0.000 0.000 0.209 116 D C -0.436 175.992 176.300 0.213 0.000 1.527 116 D CA 0.621 54.675 54.000 0.089 0.000 1.427 116 D CB -0.022 40.813 40.800 0.059 0.000 1.059 116 D HN 0.293 nan 8.370 nan 0.000 0.243 117 F N 0.745 120.680 119.950 -0.026 0.000 2.117 117 F HA -0.252 4.275 4.527 -0.000 0.000 0.474 117 F C 0.224 176.013 175.800 -0.018 0.000 1.237 117 F CA 0.107 58.090 58.000 -0.027 0.000 1.530 117 F CB -0.095 38.879 39.000 -0.044 0.000 2.435 117 F HN 0.052 nan 8.300 nan 0.000 0.727 118 R N 3.419 123.724 120.500 -0.325 0.000 2.225 118 R HA 0.598 4.938 4.340 -0.000 0.000 0.194 118 R C 1.100 177.135 176.300 -0.441 0.000 0.957 118 R CA 0.289 56.261 56.100 -0.213 0.000 1.042 118 R CB 0.683 30.896 30.300 -0.146 0.000 1.004 118 R HN 0.958 nan 8.270 nan 0.000 0.509 119 G N -0.419 107.692 108.800 -1.149 0.000 2.342 119 G HA2 0.327 4.287 3.960 -0.000 0.000 0.297 119 G HA3 0.327 4.287 3.960 -0.000 0.000 0.297 119 G C -1.428 172.752 174.900 -1.200 0.000 1.313 119 G CA -0.979 43.457 45.100 -1.107 0.000 0.830 119 G HN -0.066 nan 8.290 nan 0.000 0.506 120 L N -0.042 120.891 121.223 -0.483 0.000 2.569 120 L HA 0.440 4.780 4.340 -0.000 0.000 0.247 120 L C 0.932 177.672 176.870 -0.216 0.000 1.135 120 L CA -0.871 53.828 54.840 -0.233 0.000 0.812 120 L CB 0.974 42.932 42.059 -0.167 0.000 1.431 120 L HN 0.658 nan 8.230 nan 0.000 0.499 121 N N 1.408 120.067 118.700 -0.069 0.000 2.472 121 N HA 0.200 4.940 4.740 -0.000 0.000 0.277 121 N C -2.205 173.389 175.510 0.139 0.000 1.081 121 N CA -1.397 51.669 53.050 0.027 0.000 0.973 121 N CB 1.313 39.838 38.487 0.063 0.000 1.105 121 N HN 0.305 nan 8.380 nan 0.000 0.470 122 P HA 0.212 nan 4.420 nan 0.000 0.227 122 P C -0.865 176.689 177.300 0.424 0.000 1.801 122 P CA 0.111 63.530 63.100 0.532 0.000 0.971 122 P CB -0.126 31.851 31.700 0.461 0.000 1.653 123 N N -0.814 118.131 118.700 0.409 0.000 2.110 123 N HA 0.069 4.809 4.740 -0.000 0.000 0.230 123 N C 0.661 176.350 175.510 0.298 0.000 1.353 123 N CA 0.106 53.335 53.050 0.299 0.000 0.807 123 N CB 0.203 38.792 38.487 0.171 0.000 1.244 123 N HN -0.230 nan 8.380 nan 0.000 0.504 124 S N -0.500 115.441 115.700 0.401 0.000 2.556 124 S HA 0.224 4.694 4.470 -0.000 0.000 0.216 124 S C 0.872 175.600 174.600 0.214 0.000 0.970 124 S CA -0.219 58.070 58.200 0.147 0.000 0.912 124 S CB 0.074 63.118 63.200 -0.260 0.000 0.790 124 S HN 0.178 nan 8.310 nan 0.000 0.504 125 F N 2.437 122.589 119.950 0.337 0.000 1.994 125 F HA 0.073 4.600 4.527 -0.000 0.000 0.293 125 F C 0.476 176.358 175.800 0.138 0.000 1.276 125 F CA 0.762 58.933 58.000 0.285 0.000 1.153 125 F CB -0.725 38.426 39.000 0.252 0.000 0.968 125 F HN 0.068 nan 8.300 nan 0.000 0.496 126 D N -0.972 119.660 120.400 0.386 0.000 9.066 126 D HA 0.084 4.724 4.640 -0.000 0.000 0.283 126 D C 0.740 177.132 176.300 0.152 0.000 2.521 126 D CA 0.696 54.819 54.000 0.204 0.000 2.314 126 D CB -0.951 39.939 40.800 0.150 0.000 0.974 126 D HN 0.742 nan 8.370 nan 0.000 0.694 127 G N 3.385 112.257 108.800 0.119 0.000 3.847 127 G HA2 -0.535 3.425 3.960 -0.000 0.000 0.360 127 G HA3 -0.535 3.425 3.960 -0.000 0.000 0.360 127 G C 1.365 176.317 174.900 0.086 0.000 1.945 127 G CA 1.731 46.884 45.100 0.088 0.000 2.104 127 G HN 0.931 nan 8.290 nan 0.000 0.891 128 R N 2.754 123.299 120.500 0.075 0.000 2.407 128 R HA 0.076 4.416 4.340 -0.000 0.000 0.241 128 R C 1.627 177.970 176.300 0.072 0.000 1.180 128 R CA 1.935 58.070 56.100 0.058 0.000 1.048 128 R CB -1.400 28.924 30.300 0.041 0.000 0.847 128 R HN 2.266 nan 8.270 nan 0.000 0.488 129 G N 1.542 110.413 108.800 0.118 0.000 2.645 129 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.246 129 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.246 129 G C -0.706 174.273 174.900 0.131 0.000 1.322 129 G CA -0.139 45.051 45.100 0.149 0.000 0.898 129 G HN 0.713 nan 8.290 nan 0.000 0.573 130 N N -2.297 116.455 118.700 0.086 0.000 4.856 130 N HA -0.144 4.596 4.740 -0.000 0.000 0.349 130 N C -0.745 174.730 175.510 -0.059 0.000 1.344 130 N CA 1.494 54.544 53.050 0.001 0.000 2.898 130 N CB -0.429 38.052 38.487 -0.010 0.000 0.436 130 N HN 1.760 nan 8.380 nan 0.000 0.833 131 Y N 0.585 120.691 120.300 -0.322 0.000 2.457 131 Y HA 0.460 5.010 4.550 -0.000 0.000 0.343 131 Y C -1.129 174.653 175.900 -0.197 0.000 0.994 131 Y CA -0.834 56.996 58.100 -0.451 0.000 1.031 131 Y CB 1.372 39.324 38.460 -0.847 0.000 1.246 131 Y HN 0.504 nan 8.280 nan 0.000 0.449 132 N N 5.958 124.262 118.700 -0.660 0.000 2.284 132 N HA 0.626 5.366 4.740 -0.000 0.000 0.300 132 N C -1.894 173.236 175.510 -0.633 0.000 1.047 132 N CA -0.537 52.244 53.050 -0.449 0.000 0.821 132 N CB 2.646 40.986 38.487 -0.244 0.000 1.337 132 N HN 0.658 nan 8.380 nan 0.000 0.482 133 L N -1.584 119.444 121.223 -0.326 0.000 2.434 133 L HA 0.886 5.226 4.340 -0.000 0.000 0.260 133 L C -0.083 176.751 176.870 -0.061 0.000 0.983 133 L CA -0.641 54.074 54.840 -0.208 0.000 0.820 133 L CB 1.611 43.629 42.059 -0.068 0.000 1.361 133 L HN 0.490 nan 8.230 nan 0.000 0.410 134 G N 1.773 110.551 108.800 -0.035 0.000 2.601 134 G HA2 0.857 4.817 3.960 -0.000 0.000 0.317 134 G HA3 0.857 4.817 3.960 -0.000 0.000 0.317 134 G C -1.316 173.600 174.900 0.028 0.000 1.246 134 G CA -0.954 44.146 45.100 -0.001 0.000 1.012 134 G HN 0.764 nan 8.290 nan 0.000 0.494 135 L N -1.029 120.215 121.223 0.034 0.000 2.612 135 L HA 0.422 4.762 4.340 -0.000 0.000 0.256 135 L C 0.744 177.634 176.870 0.032 0.000 0.949 135 L CA -0.866 53.995 54.840 0.035 0.000 0.867 135 L CB 2.663 44.754 42.059 0.054 0.000 1.417 135 L HN 0.613 nan 8.230 nan 0.000 0.414 136 R N 0.317 120.828 120.500 0.019 0.000 1.950 136 R HA 0.212 4.552 4.340 -0.000 0.000 0.197 136 R C -0.138 176.179 176.300 0.028 0.000 1.471 136 R CA -0.219 55.893 56.100 0.019 0.000 1.156 136 R CB 0.065 30.372 30.300 0.011 0.000 0.905 136 R HN 0.557 nan 8.270 nan 0.000 0.489 137 E N 1.592 121.800 120.200 0.013 0.000 2.422 137 E HA -0.112 4.238 4.350 -0.000 0.000 0.260 137 E C 0.833 177.461 176.600 0.046 0.000 1.108 137 E CA 0.211 56.624 56.400 0.023 0.000 0.943 137 E CB 0.597 30.297 29.700 0.001 0.000 0.961 137 E HN 0.380 nan 8.360 nan 0.000 0.443 138 Q N 1.677 121.533 119.800 0.094 0.000 2.316 138 Q HA -0.040 4.300 4.340 -0.000 0.000 0.235 138 Q C 1.106 177.228 176.000 0.203 0.000 0.863 138 Q CA 0.127 56.059 55.803 0.216 0.000 0.939 138 Q CB 0.017 28.875 28.738 0.201 0.000 1.108 138 Q HN 0.450 nan 8.270 nan 0.000 0.522 139 L N -0.111 121.171 121.223 0.097 0.000 2.821 139 L HA 0.200 4.540 4.340 -0.000 0.000 0.254 139 L C 1.570 178.437 176.870 -0.005 0.000 1.151 139 L CA 0.613 55.501 54.840 0.080 0.000 0.937 139 L CB -1.324 40.787 42.059 0.087 0.000 1.141 139 L HN 0.252 nan 8.230 nan 0.000 0.425 140 I N -1.327 119.169 120.570 -0.123 0.000 3.030 140 I HA 0.111 4.281 4.170 -0.000 0.000 0.270 140 I C 0.398 176.255 176.117 -0.434 0.000 1.211 140 I CA 0.023 61.114 61.300 -0.347 0.000 1.479 140 I CB 0.237 37.902 38.000 -0.558 0.000 1.105 140 I HN 0.069 nan 8.210 nan 0.000 0.447 141 F N 2.538 122.447 119.950 -0.069 0.000 2.399 141 F HA 0.312 4.839 4.527 -0.000 0.000 0.342 141 F C -1.126 174.640 175.800 -0.057 0.000 1.106 141 F CA -2.286 55.665 58.000 -0.082 0.000 1.196 141 F CB -0.347 38.613 39.000 -0.067 0.000 1.163 141 F HN -0.069 nan 8.300 nan 0.000 0.547 142 P HA -0.136 nan 4.420 nan 0.000 0.231 142 P C 0.045 177.384 177.300 0.064 0.000 1.158 142 P CA 1.169 64.300 63.100 0.052 0.000 0.763 142 P CB 0.119 31.832 31.700 0.023 0.000 0.805 143 E N -0.586 119.672 120.200 0.097 0.000 2.419 143 E HA 0.173 4.523 4.350 -0.000 0.000 0.190 143 E C 0.445 177.083 176.600 0.063 0.000 1.040 143 E CA 0.073 56.510 56.400 0.062 0.000 0.900 143 E CB 0.051 29.776 29.700 0.041 0.000 1.054 143 E HN 0.225 nan 8.360 nan 0.000 0.462 144 I N 0.430 121.050 120.570 0.083 0.000 2.934 144 I HA 0.378 4.548 4.170 -0.000 0.000 0.306 144 I C -0.181 175.973 176.117 0.062 0.000 1.110 144 I CA -0.933 60.411 61.300 0.075 0.000 1.019 144 I CB 2.033 40.102 38.000 0.115 0.000 1.227 144 I HN -0.138 nan 8.210 nan 0.000 0.434 145 T N -0.025 114.560 114.554 0.052 0.000 3.031 145 T HA 0.233 4.583 4.350 -0.000 0.000 0.305 145 T C 0.676 175.412 174.700 0.060 0.000 0.985 145 T CA -0.596 61.541 62.100 0.061 0.000 1.008 145 T CB 0.905 69.796 68.868 0.039 0.000 1.005 145 T HN 0.599 nan 8.240 nan 0.000 0.444 146 Y N 4.275 124.579 120.300 0.007 0.000 2.205 146 Y HA -0.423 4.127 4.550 -0.000 0.000 0.277 146 Y C 1.510 177.413 175.900 0.006 0.000 1.251 146 Y CA 2.828 60.931 58.100 0.005 0.000 1.154 146 Y CB -0.688 37.771 38.460 -0.001 0.000 0.949 146 Y HN 0.845 nan 8.280 nan 0.000 0.524 147 D N -0.587 119.598 120.400 -0.359 0.000 2.117 147 D HA -0.239 4.401 4.640 -0.000 0.000 0.198 147 D C 1.937 178.078 176.300 -0.266 0.000 0.982 147 D CA 1.393 55.142 54.000 -0.417 0.000 0.828 147 D CB -0.653 40.059 40.800 -0.146 0.000 0.967 147 D HN 0.407 nan 8.370 nan 0.000 0.464 148 M N 1.144 120.658 119.600 -0.143 0.000 2.446 148 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 148 M C 0.921 177.169 176.300 -0.087 0.000 1.066 148 M CA 0.518 55.766 55.300 -0.087 0.000 1.087 148 M CB -0.203 32.374 32.600 -0.039 0.000 1.406 148 M HN 0.198 nan 8.290 nan 0.000 0.459 149 V N -0.891 118.953 119.914 -0.116 0.000 4.519 149 V HA 0.260 4.380 4.120 -0.000 0.000 0.264 149 V C 0.946 176.985 176.094 -0.092 0.000 0.975 149 V CA 0.833 63.086 62.300 -0.079 0.000 0.704 149 V CB -0.118 31.673 31.823 -0.054 0.000 1.119 149 V HN 0.590 nan 8.190 nan 0.000 0.345 150 D N -1.374 118.983 120.400 -0.071 0.000 3.984 150 D HA 0.131 4.771 4.640 -0.000 0.000 0.388 150 D C -0.004 176.281 176.300 -0.025 0.000 0.442 150 D CA 0.525 54.490 54.000 -0.057 0.000 0.810 150 D CB -0.576 40.198 40.800 -0.045 0.000 1.561 150 D HN 1.622 nan 8.370 nan 0.000 0.174 151 A N 0.544 123.356 122.820 -0.012 0.000 2.565 151 A HA 0.522 4.842 4.320 -0.000 0.000 0.298 151 A C -1.289 176.304 177.584 0.015 0.000 1.062 151 A CA -0.965 51.075 52.037 0.005 0.000 0.723 151 A CB 0.734 19.735 19.000 0.002 0.000 1.282 151 A HN 0.316 nan 8.150 nan 0.000 0.400 152 L N -0.102 121.137 121.223 0.026 0.000 2.410 152 L HA 0.818 5.158 4.340 -0.000 0.000 0.273 152 L C 0.314 177.201 176.870 0.028 0.000 1.152 152 L CA 0.093 54.953 54.840 0.033 0.000 0.855 152 L CB -0.375 41.705 42.059 0.036 0.000 1.129 152 L HN 0.604 nan 8.230 nan 0.000 0.463 153 R N 1.356 121.877 120.500 0.036 0.000 2.534 153 R HA 0.787 5.127 4.340 -0.000 0.000 0.301 153 R C 0.324 176.654 176.300 0.049 0.000 0.961 153 R CA 0.163 56.283 56.100 0.033 0.000 0.871 153 R CB 2.008 32.325 30.300 0.029 0.000 1.170 153 R HN 0.946 nan 8.270 nan 0.000 0.446 154 G N 1.962 110.785 108.800 0.038 0.000 2.849 154 G HA2 0.743 4.703 3.960 -0.000 0.000 0.174 154 G HA3 0.743 4.703 3.960 -0.000 0.000 0.174 154 G C -0.397 174.534 174.900 0.051 0.000 1.370 154 G CA -0.050 45.078 45.100 0.047 0.000 1.040 154 G HN 0.631 nan 8.290 nan 0.000 0.582 155 M N -3.225 116.400 119.600 0.043 0.000 3.355 155 M HA 0.367 4.847 4.480 -0.000 0.000 0.377 155 M C -2.635 173.682 176.300 0.028 0.000 1.356 155 M CA -0.869 54.453 55.300 0.036 0.000 0.904 155 M CB 1.273 33.909 32.600 0.060 0.000 2.381 155 M HN 0.313 nan 8.290 nan 0.000 0.547 156 D N 1.480 121.892 120.400 0.021 0.000 2.764 156 D HA 0.621 5.261 4.640 -0.000 0.000 0.227 156 D C -1.493 174.812 176.300 0.008 0.000 1.347 156 D CA -0.165 53.838 54.000 0.005 0.000 0.953 156 D CB 2.388 43.175 40.800 -0.020 0.000 1.476 156 D HN 0.592 nan 8.370 nan 0.000 0.585 157 I N 1.216 121.804 120.570 0.030 0.000 2.392 157 I HA 0.599 4.769 4.170 -0.000 0.000 0.295 157 I C 0.191 176.311 176.117 0.004 0.000 0.985 157 I CA -0.733 60.592 61.300 0.043 0.000 1.221 157 I CB 1.727 39.814 38.000 0.145 0.000 1.366 157 I HN 0.301 nan 8.210 nan 0.000 0.467 158 A N 6.153 128.964 122.820 -0.014 0.000 2.335 158 A HA 0.682 5.002 4.320 -0.000 0.000 0.304 158 A C -0.664 176.911 177.584 -0.014 0.000 1.118 158 A CA -0.549 51.468 52.037 -0.033 0.000 0.757 158 A CB 1.342 20.310 19.000 -0.053 0.000 1.188 158 A HN 0.554 nan 8.150 nan 0.000 0.460 159 V N 1.753 121.674 119.914 0.011 0.000 2.313 159 V HA 0.659 4.779 4.120 -0.000 0.000 0.278 159 V C -0.259 175.810 176.094 -0.042 0.000 1.017 159 V CA -0.680 61.622 62.300 0.004 0.000 0.823 159 V CB 0.537 32.406 31.823 0.077 0.000 1.010 159 V HN 0.511 nan 8.190 nan 0.000 0.443 160 V N 5.220 125.098 119.914 -0.059 0.000 2.509 160 V HA 0.706 4.826 4.120 -0.000 0.000 0.284 160 V C 0.837 176.893 176.094 -0.064 0.000 1.047 160 V CA 0.472 62.740 62.300 -0.053 0.000 0.952 160 V CB 1.543 33.336 31.823 -0.049 0.000 0.988 160 V HN 1.153 nan 8.190 nan 0.000 0.469 161 T N -0.171 114.359 114.554 -0.040 0.000 2.916 161 T HA 0.319 4.669 4.350 -0.000 0.000 0.292 161 T C 0.290 174.979 174.700 -0.018 0.000 1.064 161 T CA -0.512 61.564 62.100 -0.040 0.000 1.011 161 T CB 1.787 70.638 68.868 -0.028 0.000 1.152 161 T HN 0.434 nan 8.240 nan 0.000 0.510 162 T N 1.373 115.915 114.554 -0.019 0.000 3.366 162 T HA 0.502 4.852 4.350 -0.000 0.000 0.249 162 T C 0.531 175.221 174.700 -0.016 0.000 1.028 162 T CA -0.104 61.991 62.100 -0.008 0.000 0.938 162 T CB -0.969 67.902 68.868 0.006 0.000 1.046 162 T HN 0.909 nan 8.240 nan 0.000 0.587 163 A N 0.744 123.560 122.820 -0.006 0.000 2.312 163 A HA 0.483 4.803 4.320 -0.000 0.000 0.326 163 A C 0.851 178.446 177.584 0.018 0.000 1.172 163 A CA -0.696 51.337 52.037 -0.007 0.000 0.821 163 A CB 0.844 19.848 19.000 0.006 0.000 1.166 163 A HN 0.408 nan 8.150 nan 0.000 0.493 164 E N 0.606 120.818 120.200 0.021 0.000 2.435 164 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 164 E C 0.956 177.583 176.600 0.045 0.000 1.029 164 E CA 1.141 57.561 56.400 0.033 0.000 0.865 164 E CB 0.095 29.817 29.700 0.037 0.000 0.833 164 E HN 0.854 nan 8.360 nan 0.000 0.510 165 T N -1.715 112.868 114.554 0.049 0.000 2.551 165 T HA 0.163 4.513 4.350 -0.000 0.000 0.249 165 T C -0.130 174.625 174.700 0.092 0.000 0.851 165 T CA -0.357 61.781 62.100 0.063 0.000 1.149 165 T CB 1.202 70.102 68.868 0.054 0.000 1.456 165 T HN -0.078 nan 8.240 nan 0.000 0.514 166 D N -1.478 118.971 120.400 0.081 0.000 2.497 166 D HA 0.161 4.801 4.640 -0.000 0.000 0.256 166 D C 1.139 177.362 176.300 -0.128 0.000 1.273 166 D CA -0.080 53.983 54.000 0.105 0.000 0.812 166 D CB 0.152 41.101 40.800 0.247 0.000 1.190 166 D HN 0.466 nan 8.370 nan 0.000 0.524 167 E N 2.329 122.498 120.200 -0.051 0.000 2.051 167 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 167 E C 1.917 178.524 176.600 0.012 0.000 0.979 167 E CA 1.567 57.939 56.400 -0.047 0.000 0.803 167 E CB 0.069 29.801 29.700 0.053 0.000 0.761 167 E HN 0.468 nan 8.360 nan 0.000 0.451 168 E N -0.319 119.899 120.200 0.030 0.000 2.250 168 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 168 E C 1.993 178.560 176.600 -0.055 0.000 0.986 168 E CA 0.658 57.010 56.400 -0.081 0.000 0.849 168 E CB -0.119 29.334 29.700 -0.411 0.000 0.797 168 E HN 0.224 nan 8.360 nan 0.000 0.482 169 A N 2.275 125.100 122.820 0.009 0.000 1.969 169 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 169 A C 2.304 179.991 177.584 0.172 0.000 1.169 169 A CA 1.668 53.784 52.037 0.131 0.000 0.635 169 A CB -0.498 18.683 19.000 0.302 0.000 0.810 169 A HN 0.184 nan 8.150 nan 0.000 0.445 170 R N 0.376 120.799 120.500 -0.130 0.000 2.075 170 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 170 R C 2.042 178.207 176.300 -0.225 0.000 1.126 170 R CA 2.007 57.829 56.100 -0.464 0.000 0.963 170 R CB -0.871 28.952 30.300 -0.794 0.000 0.858 170 R HN 0.320 nan 8.270 nan 0.000 0.435 171 A N 1.119 123.899 122.820 -0.068 0.000 1.877 171 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 171 A C 2.036 179.644 177.584 0.041 0.000 1.186 171 A CA 1.484 53.543 52.037 0.037 0.000 0.620 171 A CB -0.857 18.294 19.000 0.251 0.000 0.822 171 A HN 0.397 nan 8.150 nan 0.000 0.443 172 L N 0.027 121.278 121.223 0.048 0.000 1.955 172 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 172 L C 2.304 179.201 176.870 0.045 0.000 1.072 172 L CA 2.009 56.900 54.840 0.084 0.000 0.755 172 L CB -1.017 41.088 42.059 0.077 0.000 0.888 172 L HN 0.404 nan 8.230 nan 0.000 0.432 173 L N -0.419 120.762 121.223 -0.070 0.000 1.990 173 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 173 L C 2.707 179.548 176.870 -0.048 0.000 1.072 173 L CA 2.045 56.721 54.840 -0.274 0.000 0.755 173 L CB -0.631 41.145 42.059 -0.472 0.000 0.889 173 L HN 0.498 nan 8.230 nan 0.000 0.432 174 E N 0.231 120.372 120.200 -0.099 0.000 2.051 174 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 174 E C 2.363 179.029 176.600 0.109 0.000 0.991 174 E CA 1.072 57.459 56.400 -0.022 0.000 0.799 174 E CB -0.067 29.507 29.700 -0.210 0.000 0.748 174 E HN 0.423 nan 8.360 nan 0.000 0.449 175 L N 0.553 121.831 121.223 0.092 0.000 2.127 175 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 175 L C 2.426 179.405 176.870 0.181 0.000 1.089 175 L CA 0.838 55.752 54.840 0.124 0.000 0.757 175 L CB -0.415 41.716 42.059 0.121 0.000 0.899 175 L HN 0.268 nan 8.230 nan 0.000 0.434 176 L N -0.785 120.588 121.223 0.249 0.000 2.291 176 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 176 L C 1.574 178.630 176.870 0.310 0.000 1.120 176 L CA 0.988 56.019 54.840 0.319 0.000 0.799 176 L CB -0.390 41.921 42.059 0.420 0.000 0.925 176 L HN 0.503 nan 8.230 nan 0.000 0.446 177 G N -1.840 107.157 108.800 0.328 0.000 2.273 177 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.162 177 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.162 177 G C -0.037 175.047 174.900 0.306 0.000 1.006 177 G CA -0.821 44.435 45.100 0.260 0.000 0.704 177 G HN 0.014 nan 8.290 nan 0.000 0.487 178 F N 3.111 123.197 119.950 0.228 0.000 2.538 178 F HA 0.284 4.811 4.527 -0.000 0.000 0.382 178 F C -0.768 175.294 175.800 0.436 0.000 1.069 178 F CA -1.141 57.060 58.000 0.334 0.000 1.138 178 F CB 0.705 40.005 39.000 0.499 0.000 1.068 178 F HN -0.052 nan 8.300 nan 0.000 0.556 179 P HA -0.105 nan 4.420 nan 0.000 0.238 179 P C -0.485 176.984 177.300 0.282 0.000 1.649 179 P CA 0.144 63.437 63.100 0.321 0.000 0.960 179 P CB -0.759 31.141 31.700 0.333 0.000 1.911 180 F N 0.817 120.841 119.950 0.124 0.000 2.538 180 F HA 0.126 4.653 4.527 -0.000 0.000 0.371 180 F C 1.856 177.662 175.800 0.010 0.000 1.087 180 F CA -0.218 57.828 58.000 0.077 0.000 1.250 180 F CB 0.264 39.319 39.000 0.092 0.000 1.110 180 F HN 0.030 nan 8.300 nan 0.000 0.570 181 R N 5.043 125.579 120.500 0.060 0.000 4.154 181 R HA 0.031 4.371 4.340 -0.000 0.000 0.186 181 R C 0.434 176.774 176.300 0.066 0.000 1.750 181 R CA -0.179 55.917 56.100 -0.006 0.000 1.431 181 R CB -0.443 29.788 30.300 -0.115 0.000 1.383 181 R HN 0.607 nan 8.270 nan 0.000 0.788 182 K N 0.000 120.467 120.400 0.112 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.342 56.287 0.092 0.000 0.838 182 K CB 0.000 32.535 32.500 0.057 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543