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 3i9e_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 0.000 177.317 177.300 0.029 0.000 1.155 2 P CA 0.000 63.125 63.100 0.041 0.000 0.800 2 P CB 0.000 31.725 31.700 0.042 0.000 0.726 3 L N 2.210 123.456 121.223 0.038 0.000 2.554 3 L HA 0.011 4.351 4.340 0.000 0.000 0.293 3 L C 1.320 178.198 176.870 0.013 0.000 1.252 3 L CA 1.049 55.907 54.840 0.029 0.000 0.862 3 L CB -0.191 41.895 42.059 0.044 0.000 1.113 3 L HN 0.239 nan 8.230 nan 0.000 0.510 4 D N 1.902 122.306 120.400 0.007 0.000 2.062 4 D HA -0.085 4.555 4.640 0.000 0.000 0.249 4 D C -0.230 176.057 176.300 -0.022 0.000 1.114 4 D CA 1.734 55.730 54.000 -0.007 0.000 0.990 4 D CB 0.168 40.967 40.800 -0.001 0.000 1.442 4 D HN 0.445 nan 8.370 nan 0.000 0.533 5 V N -0.452 119.459 119.914 -0.005 0.000 3.456 5 V HA -0.167 3.953 4.120 0.000 0.000 0.495 5 V C 1.115 177.193 176.094 -0.026 0.000 0.682 5 V CA 0.300 62.599 62.300 -0.002 0.000 2.042 5 V CB -1.151 30.678 31.823 0.010 0.000 2.479 5 V HN 0.576 nan 8.190 nan 0.000 0.506 6 A N 4.400 127.220 122.820 0.000 0.000 1.834 6 A HA -0.120 4.200 4.320 0.000 0.000 0.216 6 A C 1.828 179.406 177.584 -0.010 0.000 1.203 6 A CA 2.262 54.299 52.037 0.000 0.000 0.621 6 A CB -0.318 18.692 19.000 0.017 0.000 0.841 6 A HN 1.325 nan 8.150 nan 0.000 0.446 7 L N -0.479 120.762 121.223 0.029 0.000 2.089 7 L HA -0.286 4.054 4.340 0.000 0.000 0.213 7 L C 2.656 179.468 176.870 -0.097 0.000 1.079 7 L CA 2.398 57.281 54.840 0.071 0.000 0.758 7 L CB -0.260 41.930 42.059 0.218 0.000 0.891 7 L HN 0.591 nan 8.230 nan 0.000 0.433 8 K N -0.342 119.836 120.400 -0.369 0.000 2.026 8 K HA -0.257 4.063 4.320 0.000 0.000 0.208 8 K C 2.308 178.678 176.600 -0.383 0.000 1.048 8 K CA 1.489 57.203 56.287 -0.955 0.000 0.929 8 K CB -0.137 31.737 32.500 -1.045 0.000 0.713 8 K HN 0.197 nan 8.250 nan 0.000 0.439 9 R N 0.735 121.144 120.500 -0.152 0.000 2.091 9 R HA -0.138 4.202 4.340 0.000 0.000 0.238 9 R C 2.403 178.710 176.300 0.011 0.000 1.136 9 R CA 1.588 57.683 56.100 -0.007 0.000 0.959 9 R CB -0.069 30.224 30.300 -0.011 0.000 0.856 9 R HN 0.060 nan 8.270 nan 0.000 0.437 10 K N -0.159 120.237 120.400 -0.007 0.000 2.063 10 K HA -0.223 4.097 4.320 0.000 0.000 0.208 10 K C 1.991 178.609 176.600 0.031 0.000 1.048 10 K CA 1.630 57.933 56.287 0.027 0.000 0.928 10 K CB -0.442 32.092 32.500 0.056 0.000 0.713 10 K HN 0.221 nan 8.250 nan 0.000 0.442 11 Y N 0.713 120.935 120.300 -0.131 0.000 2.053 11 Y HA -0.334 4.216 4.550 0.000 0.000 0.277 11 Y C 1.910 177.727 175.900 -0.137 0.000 1.159 11 Y CA 1.944 59.949 58.100 -0.158 0.000 1.125 11 Y CB -0.784 37.466 38.460 -0.349 0.000 0.969 11 Y HN 0.039 nan 8.280 nan 0.000 0.492 12 Y N 1.079 121.235 120.300 -0.240 0.000 2.118 12 Y HA -0.149 4.401 4.550 0.000 0.000 0.260 12 Y C 1.383 177.150 175.900 -0.222 0.000 1.087 12 Y CA 1.438 59.352 58.100 -0.309 0.000 1.075 12 Y CB -1.357 37.031 38.460 -0.121 0.000 0.995 12 Y HN 0.258 nan 8.280 nan 0.000 0.475 13 E N 1.721 121.966 120.200 0.075 0.000 1.939 13 E HA 0.173 4.523 4.350 0.000 0.000 0.259 13 E C -0.112 176.482 176.600 -0.010 0.000 1.259 13 E CA 0.535 56.941 56.400 0.010 0.000 0.971 13 E CB 0.511 30.217 29.700 0.011 0.000 1.055 13 E HN 0.606 nan 8.360 nan 0.000 0.420 14 E N 1.165 121.346 120.200 -0.032 0.000 2.020 14 E HA -0.212 4.138 4.350 0.000 0.000 0.158 14 E C 0.930 177.508 176.600 -0.037 0.000 2.038 14 E CA 0.550 56.937 56.400 -0.021 0.000 1.979 14 E CB -0.927 28.773 29.700 0.000 0.000 1.064 14 E HN 0.204 nan 8.360 nan 0.000 0.836 15 V N 1.965 121.859 119.914 -0.034 0.000 2.277 15 V HA -0.353 3.767 4.120 0.000 0.000 0.253 15 V C 2.388 178.422 176.094 -0.099 0.000 1.067 15 V CA 2.898 65.184 62.300 -0.023 0.000 1.047 15 V CB -0.814 31.032 31.823 0.038 0.000 0.649 15 V HN 0.400 nan 8.190 nan 0.000 0.447 16 R N 1.168 121.492 120.500 -0.293 0.000 2.132 16 R HA -0.170 4.170 4.340 0.000 0.000 0.233 16 R C 0.167 176.397 176.300 -0.118 0.000 1.125 16 R CA 2.777 58.660 56.100 -0.362 0.000 0.914 16 R CB -1.796 28.213 30.300 -0.483 0.000 0.845 16 R HN 0.505 nan 8.270 nan 0.000 0.431 17 P HA -0.162 nan 4.420 nan 0.000 0.216 17 P C 0.710 178.033 177.300 0.039 0.000 1.153 17 P CA 1.486 64.582 63.100 -0.007 0.000 0.848 17 P CB -0.075 31.615 31.700 -0.017 0.000 0.787 18 E N 0.238 120.455 120.200 0.029 0.000 2.233 18 E HA -0.173 4.177 4.350 0.000 0.000 0.199 18 E C 1.993 178.661 176.600 0.113 0.000 1.004 18 E CA 1.166 57.597 56.400 0.052 0.000 0.819 18 E CB -1.114 28.612 29.700 0.044 0.000 0.738 18 E HN 0.259 nan 8.360 nan 0.000 0.478 19 L N -0.527 120.799 121.223 0.172 0.000 2.202 19 L HA -0.009 4.331 4.340 0.000 0.000 0.205 19 L C 2.122 179.264 176.870 0.454 0.000 1.083 19 L CA 0.156 55.215 54.840 0.364 0.000 0.790 19 L CB -0.249 42.007 42.059 0.329 0.000 0.942 19 L HN 0.159 nan 8.230 nan 0.000 0.452 20 I N 0.174 120.944 120.570 0.333 0.000 2.264 20 I HA -0.278 3.892 4.170 0.000 0.000 0.248 20 I C 2.647 178.873 176.117 0.182 0.000 1.111 20 I CA 1.413 62.923 61.300 0.349 0.000 1.382 20 I CB -0.966 37.146 38.000 0.187 0.000 1.060 20 I HN 0.353 nan 8.210 nan 0.000 0.418 21 R N 0.815 121.385 120.500 0.117 0.000 2.070 21 R HA -0.112 4.228 4.340 0.000 0.000 0.227 21 R C 2.511 178.802 176.300 -0.014 0.000 1.147 21 R CA 1.031 57.152 56.100 0.036 0.000 0.924 21 R CB -0.121 30.191 30.300 0.020 0.000 0.827 21 R HN 0.119 nan 8.270 nan 0.000 0.431 22 R N -0.466 120.023 120.500 -0.019 0.000 2.153 22 R HA -0.192 4.148 4.340 0.000 0.000 0.252 22 R C 1.625 177.605 176.300 -0.533 0.000 1.158 22 R CA 1.705 57.658 56.100 -0.245 0.000 0.975 22 R CB -0.311 29.881 30.300 -0.180 0.000 0.871 22 R HN 0.329 nan 8.270 nan 0.000 0.450 23 F N -1.561 118.294 119.950 -0.158 0.000 2.746 23 F HA 0.316 4.843 4.527 0.000 0.000 0.320 23 F C 0.917 176.459 175.800 -0.431 0.000 1.097 23 F CA 0.128 57.922 58.000 -0.344 0.000 1.195 23 F CB 0.517 39.175 39.000 -0.569 0.000 1.056 23 F HN 0.081 nan 8.300 nan 0.000 0.562 24 G N 1.232 109.958 108.800 -0.123 0.000 2.381 24 G HA2 -0.323 3.637 3.960 0.000 0.000 0.281 24 G HA3 -0.323 3.637 3.960 0.000 0.000 0.281 24 G C -0.823 174.014 174.900 -0.105 0.000 0.984 24 G CA -0.366 44.685 45.100 -0.082 0.000 1.339 24 G HN 0.283 nan 8.290 nan 0.000 0.485 25 Y N 0.144 120.497 120.300 0.089 0.000 2.404 25 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 25 Y C 1.669 177.598 175.900 0.048 0.000 0.970 25 Y CA -0.284 57.858 58.100 0.070 0.000 1.180 25 Y CB 1.546 40.044 38.460 0.063 0.000 1.138 25 Y HN 0.649 nan 8.280 nan 0.000 0.510 26 Q N 1.065 120.979 119.800 0.190 0.000 2.172 26 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 26 Q C 0.145 176.214 176.000 0.115 0.000 0.964 26 Q CA 1.197 57.073 55.803 0.122 0.000 0.855 26 Q CB 0.211 29.003 28.738 0.090 0.000 0.918 26 Q HN 0.480 nan 8.270 nan 0.000 0.444 27 N N 0.274 119.059 118.700 0.141 0.000 2.417 27 N HA 0.084 4.824 4.740 0.000 0.000 0.300 27 N C 1.058 176.595 175.510 0.045 0.000 1.102 27 N CA 0.297 53.414 53.050 0.111 0.000 0.886 27 N CB 2.084 40.664 38.487 0.156 0.000 1.203 27 N HN 0.114 nan 8.380 nan 0.000 0.496 28 V N 1.437 121.322 119.914 -0.049 0.000 2.380 28 V HA -0.170 3.950 4.120 0.000 0.000 0.251 28 V C 1.520 177.374 176.094 -0.401 0.000 1.063 28 V CA 1.342 63.477 62.300 -0.275 0.000 1.055 28 V CB -0.992 30.552 31.823 -0.465 0.000 0.657 28 V HN 0.702 nan 8.190 nan 0.000 0.455 29 W N 0.684 121.983 121.300 -0.001 0.000 2.481 29 W HA 0.200 4.860 4.660 0.000 0.000 0.293 29 W C 2.563 179.035 176.519 -0.077 0.000 1.201 29 W CA 0.668 58.005 57.345 -0.014 0.000 1.328 29 W CB -0.423 29.043 29.460 0.009 0.000 1.112 29 W HN 0.168 nan 8.180 nan 0.000 0.546 30 E N 0.557 120.825 120.200 0.113 0.000 2.169 30 E HA -0.222 4.128 4.350 0.000 0.000 0.202 30 E C 1.006 177.359 176.600 -0.412 0.000 1.016 30 E CA 1.081 57.472 56.400 -0.016 0.000 0.817 30 E CB -0.645 29.134 29.700 0.132 0.000 0.736 30 E HN -0.021 nan 8.360 nan 0.000 0.462 31 V N 2.467 121.970 119.914 -0.685 0.000 2.557 31 V HA -0.016 4.104 4.120 0.000 0.000 0.301 31 V C -2.269 173.599 176.094 -0.375 0.000 1.026 31 V CA -1.340 60.377 62.300 -0.971 0.000 1.137 31 V CB 0.597 32.093 31.823 -0.545 0.000 0.917 31 V HN -0.036 nan 8.190 nan 0.000 0.484 32 P HA 0.118 nan 4.420 nan 0.000 0.258 32 P C -1.210 176.145 177.300 0.093 0.000 1.187 32 P CA 0.506 63.569 63.100 -0.062 0.000 0.767 32 P CB 0.135 31.803 31.700 -0.054 0.000 0.770 33 R N 3.773 124.323 120.500 0.083 0.000 2.310 33 R HA 0.304 4.644 4.340 0.000 0.000 0.316 33 R C -0.221 176.035 176.300 -0.072 0.000 1.004 33 R CA -0.853 55.288 56.100 0.069 0.000 0.900 33 R CB 0.577 30.958 30.300 0.135 0.000 1.152 33 R HN 0.430 nan 8.270 nan 0.000 0.513 34 L N 3.367 124.481 121.223 -0.181 0.000 2.559 34 L HA 0.074 4.414 4.340 0.000 0.000 0.282 34 L C -0.346 176.336 176.870 -0.312 0.000 1.232 34 L CA 0.998 55.694 54.840 -0.240 0.000 0.885 34 L CB -0.090 41.788 42.059 -0.301 0.000 1.131 34 L HN 0.831 nan 8.230 nan 0.000 0.498 35 E N 4.355 124.405 120.200 -0.250 0.000 2.388 35 E HA 0.401 4.751 4.350 0.000 0.000 0.282 35 E C -1.129 175.363 176.600 -0.180 0.000 1.026 35 E CA -0.876 55.385 56.400 -0.231 0.000 0.820 35 E CB 0.488 30.123 29.700 -0.109 0.000 1.226 35 E HN 0.625 nan 8.360 nan 0.000 0.432 36 K N 0.669 120.960 120.400 -0.182 0.000 7.188 36 K HA -0.078 4.242 4.320 0.000 0.000 0.734 36 K C -1.741 174.776 176.600 -0.137 0.000 2.514 36 K CA 0.734 56.939 56.287 -0.138 0.000 1.818 36 K CB -0.433 32.011 32.500 -0.094 0.000 2.025 36 K HN 0.593 nan 8.250 nan 0.000 0.292 37 V N 5.830 125.661 119.914 -0.139 0.000 2.614 37 V HA 0.203 4.323 4.120 0.000 0.000 0.281 37 V C -0.343 175.663 176.094 -0.147 0.000 1.031 37 V CA -0.881 61.350 62.300 -0.115 0.000 0.899 37 V CB 1.896 33.669 31.823 -0.083 0.000 1.037 37 V HN 0.483 nan 8.190 nan 0.000 0.456 38 V N 6.130 125.971 119.914 -0.122 0.000 2.607 38 V HA 0.508 4.628 4.120 0.000 0.000 0.289 38 V C -0.015 175.996 176.094 -0.139 0.000 1.053 38 V CA -0.301 61.916 62.300 -0.137 0.000 0.996 38 V CB 1.805 33.568 31.823 -0.100 0.000 0.995 38 V HN 0.690 nan 8.190 nan 0.000 0.476 39 I N 4.651 125.115 120.570 -0.176 0.000 2.495 39 I HA 0.345 4.515 4.170 0.000 0.000 0.277 39 I C -0.137 175.914 176.117 -0.111 0.000 1.045 39 I CA -0.121 61.088 61.300 -0.152 0.000 1.135 39 I CB 0.937 38.775 38.000 -0.271 0.000 1.241 39 I HN 0.632 nan 8.210 nan 0.000 0.469 40 N N 6.186 124.843 118.700 -0.071 0.000 2.443 40 N HA 0.350 5.090 4.740 0.000 0.000 0.295 40 N C -1.065 174.423 175.510 -0.038 0.000 1.076 40 N CA -0.406 52.609 53.050 -0.057 0.000 0.919 40 N CB 1.863 40.318 38.487 -0.054 0.000 1.176 40 N HN 0.547 nan 8.380 nan 0.000 0.487 41 Q N 1.641 121.420 119.800 -0.035 0.000 2.413 41 Q HA 0.292 4.632 4.340 0.000 0.000 0.258 41 Q C -0.052 175.932 176.000 -0.026 0.000 1.037 41 Q CA -0.784 55.005 55.803 -0.024 0.000 0.764 41 Q CB 1.410 30.137 28.738 -0.018 0.000 1.217 41 Q HN 0.690 nan 8.270 nan 0.000 0.490 42 G N 3.186 111.969 108.800 -0.028 0.000 2.690 42 G HA2 0.196 4.156 3.960 0.000 0.000 0.294 42 G HA3 0.196 4.156 3.960 0.000 0.000 0.294 42 G C -0.196 174.685 174.900 -0.031 0.000 0.793 42 G CA -0.250 44.831 45.100 -0.032 0.000 1.818 42 G HN 0.360 nan 8.290 nan 0.000 0.515 43 L N 3.464 124.672 121.223 -0.026 0.000 2.422 43 L HA 0.300 4.640 4.340 0.000 0.000 0.256 43 L C 1.705 178.562 176.870 -0.022 0.000 1.202 43 L CA -0.330 54.497 54.840 -0.022 0.000 1.119 43 L CB 0.656 42.706 42.059 -0.016 0.000 1.383 43 L HN 0.446 nan 8.230 nan 0.000 0.411 44 G N 0.430 109.211 108.800 -0.032 0.000 2.448 44 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 44 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 44 G C 1.207 176.100 174.900 -0.013 0.000 1.135 44 G CA 0.116 45.199 45.100 -0.028 0.000 0.784 44 G HN 0.624 nan 8.290 nan 0.000 0.543 45 E N 1.231 121.420 120.200 -0.019 0.000 2.284 45 E HA -0.165 4.185 4.350 0.000 0.000 0.200 45 E C 1.970 178.573 176.600 0.005 0.000 1.008 45 E CA 1.083 57.480 56.400 -0.005 0.000 0.829 45 E CB -0.450 29.244 29.700 -0.009 0.000 0.744 45 E HN 0.426 nan 8.360 nan 0.000 0.491 46 A N 1.018 123.839 122.820 0.001 0.000 2.532 46 A HA 0.126 4.446 4.320 0.000 0.000 0.273 46 A C 1.731 179.320 177.584 0.009 0.000 1.342 46 A CA -0.154 51.886 52.037 0.004 0.000 0.929 46 A CB -0.192 18.807 19.000 -0.002 0.000 1.051 46 A HN 0.075 nan 8.150 nan 0.000 0.521 47 K N 0.396 120.808 120.400 0.019 0.000 1.969 47 K HA -0.172 4.148 4.320 0.000 0.000 0.216 47 K C 1.040 177.654 176.600 0.023 0.000 1.048 47 K CA 1.821 58.124 56.287 0.028 0.000 0.948 47 K CB -0.035 32.496 32.500 0.053 0.000 0.726 47 K HN 0.320 nan 8.250 nan 0.000 0.442 48 E N 1.015 121.230 120.200 0.024 0.000 2.338 48 E HA 0.084 4.434 4.350 0.000 0.000 0.231 48 E C -1.598 175.009 176.600 0.012 0.000 1.231 48 E CA -0.076 56.335 56.400 0.017 0.000 1.490 48 E CB 0.074 29.785 29.700 0.019 0.000 1.360 48 E HN 0.179 nan 8.360 nan 0.000 0.435 49 D N -1.294 119.112 120.400 0.009 0.000 2.795 49 D HA 0.238 4.878 4.640 0.000 0.000 0.206 49 D C -0.430 175.871 176.300 0.002 0.000 1.278 49 D CA -0.090 53.913 54.000 0.005 0.000 0.839 49 D CB 1.463 42.266 40.800 0.005 0.000 1.700 49 D HN 0.050 nan 8.370 nan 0.000 0.549 50 A N 3.576 126.396 122.820 -0.000 0.000 2.140 50 A HA 0.083 4.403 4.320 0.000 0.000 0.209 50 A C 1.813 179.395 177.584 -0.004 0.000 1.181 50 A CA 0.323 52.358 52.037 -0.003 0.000 0.824 50 A CB 0.142 19.140 19.000 -0.003 0.000 0.879 50 A HN 0.539 nan 8.150 nan 0.000 0.480 51 R N 0.317 120.815 120.500 -0.003 0.000 2.083 51 R HA -0.070 4.270 4.340 0.000 0.000 0.237 51 R C 0.770 177.066 176.300 -0.005 0.000 1.137 51 R CA 1.433 57.531 56.100 -0.004 0.000 0.951 51 R CB -0.473 29.825 30.300 -0.004 0.000 0.851 51 R HN 0.356 nan 8.270 nan 0.000 0.434 52 I N 1.693 122.260 120.570 -0.004 0.000 3.616 52 I HA -0.029 4.141 4.170 0.000 0.000 0.306 52 I C 1.577 177.690 176.117 -0.006 0.000 1.232 52 I CA 0.650 61.947 61.300 -0.005 0.000 1.182 52 I CB -0.968 37.030 38.000 -0.003 0.000 1.007 52 I HN 0.248 nan 8.210 nan 0.000 0.479 53 L N 1.334 122.553 121.223 -0.007 0.000 2.453 53 L HA 0.127 4.467 4.340 0.000 0.000 0.190 53 L C 2.022 178.885 176.870 -0.011 0.000 1.093 53 L CA 0.362 55.197 54.840 -0.009 0.000 0.834 53 L CB -0.024 42.029 42.059 -0.009 0.000 1.090 53 L HN 0.168 nan 8.230 nan 0.000 0.489 54 E N 0.584 120.778 120.200 -0.011 0.000 2.365 54 E HA -0.157 4.193 4.350 0.000 0.000 0.188 54 E C 0.906 177.499 176.600 -0.011 0.000 1.102 54 E CA 0.205 56.598 56.400 -0.013 0.000 0.927 54 E CB 0.359 30.052 29.700 -0.012 0.000 1.073 54 E HN 0.370 nan 8.360 nan 0.000 0.467 55 K N 1.568 121.962 120.400 -0.010 0.000 2.161 55 K HA 0.197 4.517 4.320 0.000 0.000 0.205 55 K C 1.961 178.556 176.600 -0.007 0.000 1.035 55 K CA 1.387 57.669 56.287 -0.008 0.000 0.970 55 K CB -0.657 31.839 32.500 -0.007 0.000 0.866 55 K HN 0.015 nan 8.250 nan 0.000 0.461 56 A N 0.688 123.503 122.820 -0.007 0.000 2.067 56 A HA 0.158 4.478 4.320 0.000 0.000 0.219 56 A C 2.231 179.806 177.584 -0.014 0.000 1.158 56 A CA 1.685 53.719 52.037 -0.005 0.000 0.661 56 A CB -0.761 18.237 19.000 -0.003 0.000 0.801 56 A HN 0.451 nan 8.150 nan 0.000 0.452 57 A N 0.185 122.994 122.820 -0.019 0.000 1.935 57 A HA -0.023 4.297 4.320 0.000 0.000 0.214 57 A C 2.084 179.651 177.584 -0.029 0.000 1.178 57 A CA 1.485 53.506 52.037 -0.028 0.000 0.640 57 A CB -0.418 18.566 19.000 -0.027 0.000 0.825 57 A HN 0.641 nan 8.150 nan 0.000 0.447 58 Q N 0.017 119.804 119.800 -0.021 0.000 2.378 58 Q HA -0.004 4.336 4.340 0.000 0.000 0.205 58 Q C 1.555 177.543 176.000 -0.018 0.000 0.954 58 Q CA 1.745 57.536 55.803 -0.020 0.000 0.901 58 Q CB -0.235 28.495 28.738 -0.014 0.000 0.981 58 Q HN 0.744 nan 8.270 nan 0.000 0.483 59 E N 0.469 120.660 120.200 -0.016 0.000 2.042 59 E HA -0.066 4.284 4.350 0.000 0.000 0.189 59 E C 1.901 178.486 176.600 -0.024 0.000 0.974 59 E CA 0.621 57.016 56.400 -0.009 0.000 0.806 59 E CB -0.124 29.578 29.700 0.003 0.000 0.769 59 E HN 0.474 nan 8.360 nan 0.000 0.451 60 L N 0.777 121.979 121.223 -0.036 0.000 2.042 60 L HA -0.128 4.212 4.340 0.000 0.000 0.210 60 L C 2.391 179.203 176.870 -0.097 0.000 1.076 60 L CA 1.682 56.479 54.840 -0.072 0.000 0.749 60 L CB -0.314 41.703 42.059 -0.069 0.000 0.893 60 L HN 0.199 nan 8.230 nan 0.000 0.432 61 A N -0.509 122.267 122.820 -0.074 0.000 2.125 61 A HA -0.194 4.126 4.320 0.000 0.000 0.219 61 A C 2.064 179.611 177.584 -0.061 0.000 1.156 61 A CA 1.595 53.588 52.037 -0.073 0.000 0.671 61 A CB -0.629 18.340 19.000 -0.053 0.000 0.794 61 A HN 0.517 nan 8.150 nan 0.000 0.459 62 L N -0.093 121.100 121.223 -0.051 0.000 2.162 62 L HA 0.050 4.390 4.340 0.000 0.000 0.205 62 L C 2.174 179.019 176.870 -0.042 0.000 1.086 62 L CA 1.793 56.613 54.840 -0.033 0.000 0.778 62 L CB -0.383 41.667 42.059 -0.014 0.000 0.928 62 L HN 0.552 nan 8.230 nan 0.000 0.446 63 I N -2.494 118.024 120.570 -0.087 0.000 2.286 63 I HA -0.191 3.979 4.170 0.000 0.000 0.245 63 I C 2.248 178.336 176.117 -0.048 0.000 1.104 63 I CA 1.908 63.128 61.300 -0.134 0.000 1.397 63 I CB -0.432 37.316 38.000 -0.421 0.000 1.072 63 I HN 0.304 nan 8.210 nan 0.000 0.417 64 T N 0.017 114.510 114.554 -0.102 0.000 2.896 64 T HA 0.124 4.474 4.350 0.000 0.000 0.263 64 T C 1.495 176.168 174.700 -0.044 0.000 1.050 64 T CA 1.444 63.475 62.100 -0.115 0.000 1.140 64 T CB -0.602 68.079 68.868 -0.311 0.000 0.877 64 T HN 0.865 nan 8.240 nan 0.000 0.457 65 G N 0.908 109.679 108.800 -0.048 0.000 2.132 65 G HA2 -0.191 3.769 3.960 0.000 0.000 0.228 65 G HA3 -0.191 3.769 3.960 0.000 0.000 0.228 65 G C -0.148 174.731 174.900 -0.036 0.000 1.000 65 G CA 0.354 45.440 45.100 -0.023 0.000 0.693 65 G HN 0.830 nan 8.290 nan 0.000 0.515 66 Q N -0.055 119.707 119.800 -0.063 0.000 2.263 66 Q HA 0.501 4.841 4.340 0.000 0.000 0.262 66 Q C -0.343 175.615 176.000 -0.070 0.000 0.984 66 Q CA -1.056 54.709 55.803 -0.063 0.000 0.813 66 Q CB 1.056 29.747 28.738 -0.078 0.000 1.299 66 Q HN 0.251 nan 8.270 nan 0.000 0.428 67 K N 4.056 124.424 120.400 -0.052 0.000 2.472 67 K HA 0.185 4.505 4.320 0.000 0.000 0.280 67 K C -2.363 174.203 176.600 -0.058 0.000 1.028 67 K CA -0.721 55.536 56.287 -0.049 0.000 1.045 67 K CB -0.445 32.034 32.500 -0.036 0.000 0.902 67 K HN 0.295 nan 8.250 nan 0.000 0.478 68 P HA 0.233 nan 4.420 nan 0.000 0.276 68 P C -0.980 176.290 177.300 -0.050 0.000 1.261 68 P CA -0.753 62.308 63.100 -0.064 0.000 0.800 68 P CB 1.128 32.786 31.700 -0.069 0.000 1.066 69 A N 0.690 123.481 122.820 -0.050 0.000 2.340 69 A HA 0.578 4.898 4.320 0.000 0.000 0.331 69 A C 0.041 177.604 177.584 -0.036 0.000 1.140 69 A CA -0.729 51.284 52.037 -0.040 0.000 0.801 69 A CB 0.926 19.902 19.000 -0.040 0.000 1.234 69 A HN 0.395 nan 8.150 nan 0.000 0.469 70 V N 0.622 120.518 119.914 -0.029 0.000 2.546 70 V HA 0.728 4.848 4.120 0.000 0.000 0.284 70 V C 0.273 176.353 176.094 -0.024 0.000 1.050 70 V CA -0.091 62.194 62.300 -0.025 0.000 0.981 70 V CB 0.508 32.319 31.823 -0.020 0.000 0.990 70 V HN 0.976 nan 8.190 nan 0.000 0.474 71 T N 2.943 117.483 114.554 -0.023 0.000 2.945 71 T HA 0.778 5.128 4.350 0.000 0.000 0.286 71 T C -0.376 174.314 174.700 -0.016 0.000 1.025 71 T CA -0.995 61.093 62.100 -0.021 0.000 1.039 71 T CB 1.831 70.684 68.868 -0.024 0.000 1.068 71 T HN 0.739 nan 8.240 nan 0.000 0.497 72 R N 0.458 120.949 120.500 -0.015 0.000 2.621 72 R HA 0.706 5.046 4.340 0.000 0.000 0.292 72 R C -0.312 175.983 176.300 -0.009 0.000 0.969 72 R CA -0.949 55.145 56.100 -0.010 0.000 0.887 72 R CB 1.623 31.918 30.300 -0.009 0.000 1.180 72 R HN 0.955 nan 8.270 nan 0.000 0.450 73 A N 2.452 125.269 122.820 -0.006 0.000 2.540 73 A HA 0.044 4.364 4.320 0.000 0.000 0.239 73 A C 0.916 178.497 177.584 -0.004 0.000 1.061 73 A CA 0.250 52.285 52.037 -0.004 0.000 0.758 73 A CB 0.261 19.263 19.000 0.002 0.000 0.991 73 A HN 0.707 nan 8.150 nan 0.000 0.502 74 K N 0.910 121.307 120.400 -0.005 0.000 2.097 74 K HA -0.086 4.234 4.320 0.000 0.000 0.205 74 K C 0.835 177.434 176.600 -0.002 0.000 1.050 74 K CA 1.843 58.127 56.287 -0.005 0.000 0.938 74 K CB -0.069 32.427 32.500 -0.006 0.000 0.718 74 K HN 0.865 nan 8.250 nan 0.000 0.442 75 K N -0.890 119.510 120.400 0.001 0.000 2.399 75 K HA 0.397 4.717 4.320 0.000 0.000 0.260 75 K C -1.080 175.525 176.600 0.007 0.000 1.049 75 K CA -0.925 55.364 56.287 0.003 0.000 0.890 75 K CB 1.830 34.333 32.500 0.004 0.000 1.430 75 K HN -0.316 nan 8.250 nan 0.000 0.459 76 S N 0.670 116.375 115.700 0.009 0.000 2.457 76 S HA 0.410 4.880 4.470 0.000 0.000 0.289 76 S C -0.456 174.155 174.600 0.018 0.000 1.163 76 S CA -0.714 57.494 58.200 0.013 0.000 1.078 76 S CB 0.168 63.373 63.200 0.010 0.000 0.987 76 S HN 0.368 nan 8.310 nan 0.000 0.482 77 I N 2.078 122.665 120.570 0.028 0.000 2.428 77 I HA 0.335 4.505 4.170 0.000 0.000 0.296 77 I C 1.227 177.368 176.117 0.040 0.000 0.985 77 I CA 0.218 61.541 61.300 0.038 0.000 1.260 77 I CB 1.775 39.808 38.000 0.056 0.000 1.389 77 I HN 0.657 nan 8.210 nan 0.000 0.484 78 S N 3.351 119.072 115.700 0.034 0.000 2.294 78 S HA -0.051 4.419 4.470 0.000 0.000 0.182 78 S C 1.595 176.207 174.600 0.020 0.000 1.053 78 S CA 1.033 59.245 58.200 0.019 0.000 1.161 78 S CB -0.286 62.919 63.200 0.009 0.000 0.890 78 S HN 0.801 nan 8.310 nan 0.000 0.448 79 N N 0.785 119.497 118.700 0.020 0.000 2.090 79 N HA -0.220 4.520 4.740 0.000 0.000 0.156 79 N C 0.075 175.538 175.510 -0.077 0.000 0.679 79 N CA 2.255 55.304 53.050 -0.000 0.000 0.868 79 N CB -0.568 37.981 38.487 0.103 0.000 0.926 79 N HN 0.439 nan 8.380 nan 0.000 1.155 80 F N 1.745 121.693 119.950 -0.003 0.000 2.449 80 F HA 0.269 4.796 4.527 0.000 0.000 0.329 80 F C 0.025 175.823 175.800 -0.004 0.000 1.245 80 F CA -0.747 57.251 58.000 -0.003 0.000 1.193 80 F CB 0.388 39.386 39.000 -0.003 0.000 1.425 80 F HN -0.160 nan 8.300 nan 0.000 0.544 81 K N 0.607 121.057 120.400 0.084 0.000 2.275 81 K HA -0.219 4.101 4.320 0.000 0.000 0.310 81 K C -0.214 176.425 176.600 0.065 0.000 1.588 81 K CA 0.575 56.897 56.287 0.058 0.000 0.826 81 K CB -0.907 31.630 32.500 0.061 0.000 0.952 81 K HN 0.575 nan 8.250 nan 0.000 0.889 82 L N -1.735 119.515 121.223 0.045 0.000 0.600 82 L HA -0.134 4.206 4.340 0.000 0.000 0.356 82 L C -0.109 176.774 176.870 0.021 0.000 1.038 82 L CA -0.181 54.679 54.840 0.034 0.000 1.223 82 L CB -0.192 41.891 42.059 0.040 0.000 0.038 82 L HN 0.858 nan 8.230 nan 0.000 0.092 83 R N 0.553 121.062 120.500 0.015 0.000 2.781 83 R HA 0.377 4.717 4.340 0.000 0.000 0.268 83 R C 0.069 176.372 176.300 0.006 0.000 1.047 83 R CA -1.048 55.057 56.100 0.009 0.000 0.925 83 R CB 0.965 31.269 30.300 0.007 0.000 1.246 83 R HN 0.453 nan 8.270 nan 0.000 0.456 84 K N 0.573 120.975 120.400 0.003 0.000 2.089 84 K HA -0.163 4.157 4.320 0.000 0.000 0.210 84 K C 1.482 178.082 176.600 -0.000 0.000 1.048 84 K CA 2.429 58.717 56.287 0.001 0.000 0.926 84 K CB -0.462 32.038 32.500 -0.000 0.000 0.714 84 K HN 0.741 nan 8.250 nan 0.000 0.448 85 G N 0.033 108.832 108.800 -0.000 0.000 2.558 85 G HA2 0.070 4.030 3.960 0.000 0.000 0.218 85 G HA3 0.070 4.030 3.960 0.000 0.000 0.218 85 G C 0.060 174.959 174.900 -0.001 0.000 1.567 85 G CA -0.058 45.041 45.100 -0.002 0.000 0.950 85 G HN 0.314 nan 8.290 nan 0.000 0.517 86 M N 1.735 121.335 119.600 0.001 0.000 4.043 86 M HA -0.107 4.373 4.480 0.000 0.000 0.157 86 M C -2.335 173.965 176.300 -0.001 0.000 1.532 86 M CA -0.091 55.211 55.300 0.002 0.000 1.096 86 M CB -0.485 32.119 32.600 0.007 0.000 1.346 86 M HN 0.195 nan 8.290 nan 0.000 0.194 87 P HA 0.152 nan 4.420 nan 0.000 0.276 87 P C -0.403 176.894 177.300 -0.005 0.000 1.243 87 P CA 0.150 63.247 63.100 -0.006 0.000 0.768 87 P CB 0.933 32.629 31.700 -0.007 0.000 0.856 88 I N 2.409 122.974 120.570 -0.009 0.000 3.064 88 I HA 0.392 4.562 4.170 0.000 0.000 0.323 88 I C -0.661 175.446 176.117 -0.017 0.000 1.501 88 I CA 0.030 61.324 61.300 -0.010 0.000 0.890 88 I CB 0.348 38.344 38.000 -0.007 0.000 1.602 88 I HN 0.542 nan 8.210 nan 0.000 0.586 89 G N 2.212 111.001 108.800 -0.019 0.000 2.443 89 G HA2 0.350 4.310 3.960 0.000 0.000 0.303 89 G HA3 0.350 4.310 3.960 0.000 0.000 0.303 89 G C -2.174 172.710 174.900 -0.027 0.000 1.613 89 G CA -0.538 44.548 45.100 -0.024 0.000 0.879 89 G HN -0.049 nan 8.290 nan 0.000 0.632 90 L N 1.160 122.364 121.223 -0.032 0.000 2.329 90 L HA 0.761 5.101 4.340 0.000 0.000 0.279 90 L C 0.292 177.132 176.870 -0.050 0.000 1.014 90 L CA -0.721 54.096 54.840 -0.039 0.000 0.814 90 L CB 1.707 43.742 42.059 -0.039 0.000 1.257 90 L HN 0.795 nan 8.230 nan 0.000 0.424 91 R N 2.086 122.552 120.500 -0.056 0.000 2.621 91 R HA 0.733 5.073 4.340 0.000 0.000 0.284 91 R C -1.989 174.263 176.300 -0.082 0.000 0.998 91 R CA -0.472 55.587 56.100 -0.068 0.000 0.895 91 R CB 2.562 32.827 30.300 -0.058 0.000 1.195 91 R HN 0.384 nan 8.270 nan 0.000 0.450 92 V N 3.525 123.374 119.914 -0.107 0.000 2.612 92 V HA 0.443 4.563 4.120 0.000 0.000 0.301 92 V C -1.279 174.730 176.094 -0.143 0.000 1.059 92 V CA -0.216 62.009 62.300 -0.125 0.000 0.886 92 V CB 2.336 34.064 31.823 -0.157 0.000 1.007 92 V HN 0.865 nan 8.190 nan 0.000 0.426 93 T N 8.630 123.113 114.554 -0.118 0.000 2.853 93 T HA 0.531 4.881 4.350 0.000 0.000 0.317 93 T C -0.217 174.410 174.700 -0.121 0.000 1.059 93 T CA -0.182 61.848 62.100 -0.116 0.000 0.954 93 T CB 0.177 68.993 68.868 -0.085 0.000 0.994 93 T HN 0.691 nan 8.240 nan 0.000 0.479 94 L N 1.874 123.003 121.223 -0.156 0.000 2.344 94 L HA 0.847 5.187 4.340 0.000 0.000 0.272 94 L C 0.222 177.012 176.870 -0.133 0.000 1.035 94 L CA -1.222 53.532 54.840 -0.144 0.000 0.807 94 L CB 1.425 43.369 42.059 -0.191 0.000 1.237 94 L HN 0.395 nan 8.230 nan 0.000 0.442 95 R N -0.177 120.261 120.500 -0.102 0.000 3.591 95 R HA 0.463 4.803 4.340 0.000 0.000 0.246 95 R C -0.902 175.364 176.300 -0.058 0.000 1.222 95 R CA -1.419 54.614 56.100 -0.112 0.000 0.940 95 R CB 0.418 30.676 30.300 -0.069 0.000 1.529 95 R HN 0.477 nan 8.270 nan 0.000 0.441 96 R N 2.302 122.814 120.500 0.020 0.000 3.745 96 R HA -0.254 4.086 4.340 0.000 0.000 0.146 96 R C -0.614 175.835 176.300 0.248 0.000 0.603 96 R CA 1.249 57.462 56.100 0.188 0.000 0.844 96 R CB -0.804 29.590 30.300 0.157 0.000 1.082 96 R HN 0.691 nan 8.270 nan 0.000 0.279 97 D N 0.491 121.225 120.400 0.557 0.000 4.082 97 D HA -0.330 4.310 4.640 0.000 0.000 0.219 97 D C 1.113 177.577 176.300 0.273 0.000 1.343 97 D CA 2.410 56.665 54.000 0.426 0.000 2.348 97 D CB -0.668 40.266 40.800 0.223 0.000 1.236 97 D HN 0.692 nan 8.370 nan 0.000 0.406 98 R N 0.108 120.697 120.500 0.147 0.000 2.152 98 R HA -0.015 4.325 4.340 0.000 0.000 0.232 98 R C 2.489 178.840 176.300 0.086 0.000 1.117 98 R CA 1.675 57.831 56.100 0.095 0.000 0.981 98 R CB -0.275 30.044 30.300 0.032 0.000 0.870 98 R HN 0.604 nan 8.270 nan 0.000 0.451 99 M N -1.849 117.756 119.600 0.009 0.000 2.287 99 M HA -0.018 4.462 4.480 0.000 0.000 0.266 99 M C 1.262 177.552 176.300 -0.016 0.000 1.079 99 M CA 1.332 56.581 55.300 -0.083 0.000 1.146 99 M CB -0.236 32.177 32.600 -0.312 0.000 1.374 99 M HN 0.013 nan 8.290 nan 0.000 0.435 100 W N 2.090 123.434 121.300 0.074 0.000 2.408 100 W HA -0.003 4.657 4.660 0.000 0.000 0.311 100 W C 2.447 179.003 176.519 0.062 0.000 1.190 100 W CA 1.266 58.645 57.345 0.055 0.000 1.321 100 W CB -0.501 28.977 29.460 0.029 0.000 1.143 100 W HN 0.360 nan 8.180 nan 0.000 0.501 101 I N -2.220 118.529 120.570 0.300 0.000 2.118 101 I HA -0.316 3.854 4.170 0.000 0.000 0.241 101 I C 2.400 178.604 176.117 0.146 0.000 1.070 101 I CA 1.836 63.247 61.300 0.185 0.000 1.327 101 I CB -1.356 36.732 38.000 0.147 0.000 1.034 101 I HN 0.046 nan 8.210 nan 0.000 0.405 102 F N 1.611 121.577 119.950 0.028 0.000 2.031 102 F HA -0.162 4.365 4.527 0.000 0.000 0.295 102 F C 2.273 178.072 175.800 -0.001 0.000 1.133 102 F CA 1.867 59.858 58.000 -0.016 0.000 1.188 102 F CB -0.444 38.519 39.000 -0.061 0.000 0.974 102 F HN -0.042 nan 8.300 nan 0.000 0.473 103 L N 0.364 121.600 121.223 0.022 0.000 2.263 103 L HA -0.254 4.086 4.340 0.000 0.000 0.216 103 L C 2.420 179.190 176.870 -0.166 0.000 1.111 103 L CA 1.759 56.537 54.840 -0.105 0.000 0.773 103 L CB -0.531 41.590 42.059 0.103 0.000 0.906 103 L HN 0.444 nan 8.230 nan 0.000 0.439 104 E N -0.133 120.030 120.200 -0.062 0.000 2.107 104 E HA -0.221 4.129 4.350 0.000 0.000 0.191 104 E C 2.021 178.553 176.600 -0.113 0.000 0.982 104 E CA 0.913 57.292 56.400 -0.034 0.000 0.809 104 E CB 0.189 29.921 29.700 0.054 0.000 0.756 104 E HN 0.458 nan 8.360 nan 0.000 0.459 105 K N 0.224 120.524 120.400 -0.166 0.000 2.167 105 K HA -0.091 4.229 4.320 0.000 0.000 0.203 105 K C 2.168 178.638 176.600 -0.217 0.000 1.052 105 K CA 0.514 56.706 56.287 -0.159 0.000 0.956 105 K CB -0.036 32.383 32.500 -0.136 0.000 0.735 105 K HN 0.091 nan 8.250 nan 0.000 0.451 106 L N 1.287 122.283 121.223 -0.378 0.000 1.994 106 L HA -0.127 4.213 4.340 0.000 0.000 0.208 106 L C 1.700 178.391 176.870 -0.298 0.000 1.071 106 L CA 1.661 56.290 54.840 -0.351 0.000 0.745 106 L CB -0.215 41.562 42.059 -0.470 0.000 0.892 106 L HN 0.106 nan 8.230 nan 0.000 0.431 107 L N -0.537 120.491 121.223 -0.325 0.000 2.551 107 L HA -0.038 4.302 4.340 0.000 0.000 0.228 107 L C 0.924 177.692 176.870 -0.171 0.000 1.153 107 L CA 0.531 55.188 54.840 -0.306 0.000 0.851 107 L CB -0.522 41.312 42.059 -0.374 0.000 0.959 107 L HN 0.386 nan 8.230 nan 0.000 0.451 108 N N -2.296 116.321 118.700 -0.139 0.000 2.159 108 N HA 0.107 4.847 4.740 0.000 0.000 0.217 108 N C 0.643 176.108 175.510 -0.074 0.000 1.223 108 N CA 0.161 53.162 53.050 -0.083 0.000 0.896 108 N CB 1.445 39.898 38.487 -0.055 0.000 1.064 108 N HN -0.072 nan 8.380 nan 0.000 0.518 109 V N -1.865 117.988 119.914 -0.101 0.000 3.079 109 V HA 0.305 4.425 4.120 0.000 0.000 0.232 109 V C 1.541 177.550 176.094 -0.141 0.000 1.594 109 V CA 0.646 62.893 62.300 -0.089 0.000 1.153 109 V CB -0.351 31.441 31.823 -0.051 0.000 1.049 109 V HN 0.118 nan 8.190 nan 0.000 0.448 110 A N 1.167 123.881 122.820 -0.176 0.000 1.836 110 A HA -0.087 4.233 4.320 0.000 0.000 0.212 110 A C 1.985 179.351 177.584 -0.363 0.000 1.243 110 A CA 2.134 53.992 52.037 -0.299 0.000 0.620 110 A CB -0.934 17.918 19.000 -0.247 0.000 0.889 110 A HN 0.377 nan 8.150 nan 0.000 0.463 111 L N -0.093 120.887 121.223 -0.404 0.000 2.123 111 L HA -0.234 4.106 4.340 0.000 0.000 0.217 111 L C -0.437 176.087 176.870 -0.576 0.000 1.081 111 L CA 2.071 56.530 54.840 -0.635 0.000 0.772 111 L CB -1.710 39.958 42.059 -0.652 0.000 0.890 111 L HN 0.308 nan 8.230 nan 0.000 0.437 112 P HA -0.160 nan 4.420 nan 0.000 0.215 112 P C 0.626 177.870 177.300 -0.093 0.000 1.157 112 P CA 1.410 64.453 63.100 -0.095 0.000 0.868 112 P CB -0.022 31.640 31.700 -0.065 0.000 0.788 113 R N -0.744 119.664 120.500 -0.152 0.000 3.298 113 R HA 0.151 4.491 4.340 0.000 0.000 0.249 113 R C 0.134 176.339 176.300 -0.159 0.000 1.563 113 R CA -0.113 55.907 56.100 -0.133 0.000 1.378 113 R CB -0.505 29.710 30.300 -0.142 0.000 1.250 113 R HN 0.204 nan 8.270 nan 0.000 0.580 114 I N 1.151 121.626 120.570 -0.157 0.000 2.566 114 I HA 0.156 4.326 4.170 0.000 0.000 0.303 114 I C 0.925 177.025 176.117 -0.029 0.000 0.983 114 I CA -1.018 60.194 61.300 -0.147 0.000 1.235 114 I CB 1.125 38.959 38.000 -0.277 0.000 1.386 114 I HN 0.109 nan 8.210 nan 0.000 0.494 115 R N 4.202 124.688 120.500 -0.024 0.000 2.723 115 R HA -0.053 4.287 4.340 0.000 0.000 0.358 115 R C -0.011 176.326 176.300 0.062 0.000 0.966 115 R CA 0.396 56.501 56.100 0.009 0.000 1.022 115 R CB -0.673 29.631 30.300 0.006 0.000 0.945 115 R HN 0.658 nan 8.270 nan 0.000 0.420 116 D N 1.019 121.458 120.400 0.064 0.000 4.372 116 D HA -0.339 4.301 4.640 0.000 0.000 0.169 116 D C -0.088 176.339 176.300 0.211 0.000 0.680 116 D CA 2.410 56.463 54.000 0.088 0.000 1.152 116 D CB -0.759 40.074 40.800 0.054 0.000 0.585 116 D HN 0.606 nan 8.370 nan 0.000 0.493 117 F N -0.845 119.093 119.950 -0.020 0.000 2.160 117 F HA -0.113 4.414 4.527 0.000 0.000 0.526 117 F C 0.097 175.891 175.800 -0.009 0.000 1.295 117 F CA 0.532 58.521 58.000 -0.019 0.000 1.687 117 F CB -0.431 38.548 39.000 -0.034 0.000 2.704 117 F HN 0.222 nan 8.300 nan 0.000 0.722 118 R N 3.429 123.609 120.500 -0.533 0.000 2.335 118 R HA 0.668 5.008 4.340 0.000 0.000 0.210 118 R C 0.710 176.541 176.300 -0.782 0.000 0.892 118 R CA 0.625 56.395 56.100 -0.550 0.000 1.048 118 R CB 0.853 31.021 30.300 -0.220 0.000 1.067 118 R HN 1.512 nan 8.270 nan 0.000 0.524 119 G N -0.776 107.372 108.800 -1.087 0.000 2.345 119 G HA2 0.045 4.005 3.960 0.000 0.000 0.310 119 G HA3 0.045 4.005 3.960 0.000 0.000 0.310 119 G C -1.476 173.505 174.900 0.134 0.000 1.476 119 G CA -1.124 43.679 45.100 -0.496 0.000 0.978 119 G HN -0.004 nan 8.290 nan 0.000 0.656 120 L N 0.642 121.979 121.223 0.191 0.000 2.439 120 L HA 0.258 4.598 4.340 0.000 0.000 0.269 120 L C 1.335 178.288 176.870 0.138 0.000 1.179 120 L CA -0.586 54.340 54.840 0.143 0.000 0.828 120 L CB 0.778 42.805 42.059 -0.054 0.000 1.106 120 L HN 0.720 nan 8.230 nan 0.000 0.467 121 N N 4.636 123.462 118.700 0.209 0.000 2.429 121 N HA 0.017 4.757 4.740 0.000 0.000 0.271 121 N C -1.595 174.154 175.510 0.398 0.000 1.272 121 N CA -1.147 52.042 53.050 0.232 0.000 0.921 121 N CB 0.802 39.386 38.487 0.163 0.000 1.128 121 N HN 0.399 nan 8.380 nan 0.000 0.481 122 P HA -0.050 nan 4.420 nan 0.000 0.242 122 P C -0.828 176.757 177.300 0.475 0.000 1.198 122 P CA 0.822 64.266 63.100 0.573 0.000 0.756 122 P CB -0.041 31.887 31.700 0.380 0.000 0.911 123 N N -0.740 118.199 118.700 0.397 0.000 2.598 123 N HA 0.143 4.883 4.740 0.000 0.000 0.309 123 N C -0.004 175.669 175.510 0.272 0.000 1.645 123 N CA -0.100 53.134 53.050 0.307 0.000 0.936 123 N CB 0.451 39.043 38.487 0.175 0.000 1.323 123 N HN -0.163 nan 8.380 nan 0.000 0.497 124 S N -0.172 115.755 115.700 0.378 0.000 2.749 124 S HA 0.280 4.750 4.470 0.000 0.000 0.246 124 S C -0.433 174.171 174.600 0.008 0.000 1.023 124 S CA -0.436 57.770 58.200 0.009 0.000 1.012 124 S CB -0.025 62.889 63.200 -0.477 0.000 0.942 124 S HN 0.219 nan 8.310 nan 0.000 0.531 125 F N 3.789 123.838 119.950 0.165 0.000 2.375 125 F HA 0.215 4.742 4.527 0.000 0.000 0.362 125 F C 1.185 177.030 175.800 0.076 0.000 1.129 125 F CA -1.826 56.272 58.000 0.163 0.000 1.154 125 F CB 0.534 39.640 39.000 0.178 0.000 1.205 125 F HN 0.187 nan 8.300 nan 0.000 0.513 126 D N 1.489 121.967 120.400 0.130 0.000 2.417 126 D HA -0.096 4.544 4.640 0.000 0.000 0.240 126 D C 1.322 177.682 176.300 0.100 0.000 1.062 126 D CA 0.713 54.759 54.000 0.077 0.000 0.959 126 D CB -0.510 40.301 40.800 0.019 0.000 0.877 126 D HN 0.764 nan 8.370 nan 0.000 0.528 127 G N 1.103 109.998 108.800 0.160 0.000 2.359 127 G HA2 -0.292 3.668 3.960 0.000 0.000 0.298 127 G HA3 -0.292 3.668 3.960 0.000 0.000 0.298 127 G C 0.520 175.474 174.900 0.090 0.000 1.030 127 G CA 0.046 45.220 45.100 0.124 0.000 1.149 127 G HN 0.385 nan 8.290 nan 0.000 0.512 128 R N -1.117 119.443 120.500 0.100 0.000 2.344 128 R HA 0.213 4.553 4.340 0.000 0.000 0.186 128 R C 1.013 177.353 176.300 0.067 0.000 0.603 128 R CA 0.610 56.749 56.100 0.066 0.000 0.827 128 R CB -0.147 30.178 30.300 0.042 0.000 1.419 128 R HN 1.923 nan 8.270 nan 0.000 0.489 129 G N 2.308 111.173 108.800 0.109 0.000 2.470 129 G HA2 -0.215 3.745 3.960 0.000 0.000 0.286 129 G HA3 -0.215 3.745 3.960 0.000 0.000 0.286 129 G C -0.596 174.334 174.900 0.050 0.000 1.115 129 G CA 0.050 45.210 45.100 0.100 0.000 1.122 129 G HN 0.232 nan 8.290 nan 0.000 0.522 130 N N -0.953 117.768 118.700 0.033 0.000 2.859 130 N HA 0.590 5.330 4.740 0.000 0.000 0.250 130 N C -1.632 173.797 175.510 -0.135 0.000 1.341 130 N CA -0.594 52.430 53.050 -0.043 0.000 0.881 130 N CB 2.038 40.503 38.487 -0.037 0.000 1.516 130 N HN 0.435 nan 8.380 nan 0.000 0.503 131 Y N 0.591 120.692 120.300 -0.332 0.000 2.442 131 Y HA 0.422 4.972 4.550 0.000 0.000 0.330 131 Y C -1.645 174.109 175.900 -0.243 0.000 1.100 131 Y CA -0.574 57.245 58.100 -0.468 0.000 1.034 131 Y CB 1.264 39.263 38.460 -0.768 0.000 1.285 131 Y HN 0.442 nan 8.280 nan 0.000 0.440 132 N N 6.051 124.293 118.700 -0.762 0.000 2.328 132 N HA 0.786 5.526 4.740 0.000 0.000 0.299 132 N C -1.738 173.413 175.510 -0.598 0.000 1.179 132 N CA -0.651 52.118 53.050 -0.469 0.000 0.793 132 N CB 2.771 41.092 38.487 -0.277 0.000 1.366 132 N HN 0.735 nan 8.380 nan 0.000 0.493 133 L N -3.362 117.710 121.223 -0.251 0.000 2.612 133 L HA 0.801 5.141 4.340 0.000 0.000 0.256 133 L C -0.598 176.243 176.870 -0.049 0.000 0.949 133 L CA -1.079 53.675 54.840 -0.143 0.000 0.867 133 L CB 1.882 43.932 42.059 -0.014 0.000 1.417 133 L HN 0.497 nan 8.230 nan 0.000 0.414 134 G N 2.263 111.042 108.800 -0.035 0.000 2.417 134 G HA2 0.688 4.648 3.960 0.000 0.000 0.320 134 G HA3 0.688 4.648 3.960 0.000 0.000 0.320 134 G C -1.278 173.619 174.900 -0.005 0.000 1.204 134 G CA -0.603 44.489 45.100 -0.014 0.000 0.923 134 G HN 0.376 nan 8.290 nan 0.000 0.466 135 L N 1.970 123.198 121.223 0.008 0.000 2.329 135 L HA 0.553 4.893 4.340 0.000 0.000 0.279 135 L C 1.189 178.054 176.870 -0.008 0.000 1.014 135 L CA -0.686 54.146 54.840 -0.014 0.000 0.814 135 L CB 1.651 43.703 42.059 -0.011 0.000 1.257 135 L HN 0.609 nan 8.230 nan 0.000 0.424 136 R N 1.018 121.502 120.500 -0.028 0.000 0.619 136 R HA 0.137 4.477 4.340 0.000 0.000 0.051 136 R C -0.169 176.124 176.300 -0.013 0.000 0.553 136 R CA -0.356 55.734 56.100 -0.016 0.000 2.162 136 R CB -0.183 30.106 30.300 -0.018 0.000 0.537 136 R HN 0.775 nan 8.270 nan 0.000 0.796 137 E N 2.272 122.461 120.200 -0.017 0.000 2.565 137 E HA -0.192 4.158 4.350 0.000 0.000 0.268 137 E C 0.439 177.030 176.600 -0.016 0.000 1.000 137 E CA 0.122 56.520 56.400 -0.005 0.000 0.964 137 E CB 0.296 29.995 29.700 -0.001 0.000 0.955 137 E HN 0.448 nan 8.360 nan 0.000 0.459 138 Q N 3.017 122.846 119.800 0.049 0.000 2.402 138 Q HA -0.064 4.276 4.340 0.000 0.000 0.206 138 Q C 1.591 177.661 176.000 0.116 0.000 0.919 138 Q CA 0.754 56.642 55.803 0.143 0.000 0.923 138 Q CB -0.305 28.571 28.738 0.230 0.000 1.048 138 Q HN 0.730 nan 8.270 nan 0.000 0.515 139 L N -0.028 121.231 121.223 0.059 0.000 2.749 139 L HA 0.141 4.481 4.340 0.000 0.000 0.245 139 L C 1.704 178.551 176.870 -0.038 0.000 1.156 139 L CA 0.785 55.668 54.840 0.072 0.000 0.890 139 L CB -1.237 40.902 42.059 0.133 0.000 1.036 139 L HN 0.267 nan 8.230 nan 0.000 0.441 140 I N -4.868 115.559 120.570 -0.238 0.000 3.749 140 I HA 0.296 4.466 4.170 0.000 0.000 0.314 140 I C -0.143 175.694 176.117 -0.466 0.000 1.267 140 I CA -0.215 60.864 61.300 -0.370 0.000 1.169 140 I CB -0.420 37.291 38.000 -0.481 0.000 1.009 140 I HN -0.035 nan 8.210 nan 0.000 0.444 141 F N 2.286 122.223 119.950 -0.021 0.000 2.483 141 F HA 0.505 5.032 4.527 0.000 0.000 0.329 141 F C -1.195 174.597 175.800 -0.013 0.000 1.064 141 F CA -2.507 55.478 58.000 -0.026 0.000 0.986 141 F CB 0.484 39.488 39.000 0.007 0.000 1.218 141 F HN -0.267 nan 8.300 nan 0.000 0.484 142 P HA -0.161 nan 4.420 nan 0.000 0.213 142 P C 0.699 178.055 177.300 0.094 0.000 1.170 142 P CA 1.717 64.875 63.100 0.097 0.000 0.893 142 P CB 0.250 31.990 31.700 0.066 0.000 0.784 143 E N -0.491 119.766 120.200 0.095 0.000 2.396 143 E HA -0.064 4.286 4.350 0.000 0.000 0.200 143 E C 0.620 177.269 176.600 0.082 0.000 1.023 143 E CA 0.538 56.980 56.400 0.070 0.000 0.857 143 E CB -0.598 29.131 29.700 0.049 0.000 0.775 143 E HN 0.300 nan 8.360 nan 0.000 0.525 144 I N 1.629 122.271 120.570 0.119 0.000 2.301 144 I HA 0.026 4.196 4.170 0.000 0.000 0.292 144 I C 0.805 176.990 176.117 0.113 0.000 1.046 144 I CA 0.079 61.453 61.300 0.122 0.000 1.282 144 I CB 0.554 38.658 38.000 0.173 0.000 1.409 144 I HN -0.059 nan 8.210 nan 0.000 0.484 145 T N 2.762 117.376 114.554 0.100 0.000 3.324 145 T HA 0.030 4.380 4.350 0.000 0.000 0.250 145 T C 0.947 175.767 174.700 0.199 0.000 1.059 145 T CA -0.327 61.843 62.100 0.116 0.000 0.951 145 T CB -0.599 68.319 68.868 0.082 0.000 1.030 145 T HN 0.652 nan 8.240 nan 0.000 0.576 146 Y N 2.970 123.281 120.300 0.019 0.000 2.730 146 Y HA -0.488 4.062 4.550 0.000 0.000 0.479 146 Y C 0.855 176.762 175.900 0.012 0.000 1.088 146 Y CA 2.519 60.626 58.100 0.012 0.000 2.941 146 Y CB -1.620 36.843 38.460 0.005 0.000 1.051 146 Y HN 0.501 nan 8.280 nan 0.000 0.592 147 D N 1.277 121.611 120.400 -0.110 0.000 2.411 147 D HA -0.121 4.519 4.640 0.000 0.000 0.226 147 D C 1.920 178.148 176.300 -0.119 0.000 0.988 147 D CA 1.478 55.347 54.000 -0.218 0.000 0.938 147 D CB -0.577 40.200 40.800 -0.038 0.000 0.883 147 D HN 0.670 nan 8.370 nan 0.000 0.525 148 M N 0.845 120.408 119.600 -0.062 0.000 2.495 148 M HA 0.089 4.569 4.480 0.000 0.000 0.237 148 M C 0.058 176.331 176.300 -0.045 0.000 1.131 148 M CA -0.037 55.244 55.300 -0.032 0.000 1.032 148 M CB 0.433 33.037 32.600 0.008 0.000 1.513 148 M HN 0.053 nan 8.290 nan 0.000 0.488 149 V N -1.434 118.428 119.914 -0.087 0.000 2.966 149 V HA 0.445 4.565 4.120 0.000 0.000 0.317 149 V C 0.083 176.120 176.094 -0.095 0.000 1.070 149 V CA -0.385 61.871 62.300 -0.074 0.000 1.008 149 V CB 1.512 33.298 31.823 -0.061 0.000 1.070 149 V HN 0.423 nan 8.190 nan 0.000 0.457 150 D N 0.495 120.859 120.400 -0.061 0.000 2.486 150 D HA 0.451 5.091 4.640 0.000 0.000 0.243 150 D C 0.321 176.598 176.300 -0.039 0.000 1.146 150 D CA 0.845 54.813 54.000 -0.054 0.000 0.821 150 D CB 1.346 42.124 40.800 -0.036 0.000 1.201 150 D HN 1.190 nan 8.370 nan 0.000 0.525 151 A N 0.490 123.293 122.820 -0.029 0.000 2.605 151 A HA 0.537 4.857 4.320 0.000 0.000 0.294 151 A C -1.687 175.896 177.584 -0.002 0.000 1.062 151 A CA -0.854 51.175 52.037 -0.014 0.000 0.682 151 A CB 0.823 19.818 19.000 -0.008 0.000 1.278 151 A HN 0.109 nan 8.150 nan 0.000 0.410 152 L N 1.884 123.110 121.223 0.006 0.000 2.268 152 L HA 0.587 4.928 4.340 0.000 0.000 0.289 152 L C 0.367 177.245 176.870 0.014 0.000 1.064 152 L CA -0.278 54.571 54.840 0.016 0.000 0.824 152 L CB 0.215 42.284 42.059 0.018 0.000 1.202 152 L HN 0.757 nan 8.230 nan 0.000 0.433 153 R N 2.037 122.550 120.500 0.023 0.000 2.545 153 R HA 0.558 4.898 4.340 0.000 0.000 0.289 153 R C -0.006 176.319 176.300 0.041 0.000 1.327 153 R CA -0.570 55.543 56.100 0.022 0.000 1.040 153 R CB 1.016 31.325 30.300 0.015 0.000 1.176 153 R HN 0.541 nan 8.270 nan 0.000 0.518 154 G N 3.322 112.146 108.800 0.039 0.000 2.735 154 G HA2 0.486 4.446 3.960 0.000 0.000 0.192 154 G HA3 0.486 4.446 3.960 0.000 0.000 0.192 154 G C 0.236 175.173 174.900 0.062 0.000 1.547 154 G CA 0.020 45.160 45.100 0.066 0.000 1.080 154 G HN 0.675 nan 8.290 nan 0.000 0.569 155 M N -2.523 117.115 119.600 0.063 0.000 3.643 155 M HA 0.365 4.845 4.480 0.000 0.000 0.321 155 M C -2.508 173.812 176.300 0.033 0.000 1.394 155 M CA -0.728 54.597 55.300 0.042 0.000 0.893 155 M CB 1.431 34.061 32.600 0.050 0.000 1.901 155 M HN 0.356 nan 8.290 nan 0.000 0.513 156 D N 2.156 122.564 120.400 0.013 0.000 2.469 156 D HA 0.563 5.203 4.640 0.000 0.000 0.251 156 D C -0.767 175.534 176.300 0.002 0.000 1.173 156 D CA -0.216 53.783 54.000 -0.002 0.000 0.882 156 D CB 2.254 43.036 40.800 -0.030 0.000 1.129 156 D HN 0.514 nan 8.370 nan 0.000 0.549 157 I N 1.463 122.057 120.570 0.039 0.000 2.416 157 I HA 0.274 4.444 4.170 0.000 0.000 0.288 157 I C 0.461 176.589 176.117 0.017 0.000 1.051 157 I CA -0.246 61.092 61.300 0.063 0.000 1.375 157 I CB 0.994 39.102 38.000 0.180 0.000 1.407 157 I HN 0.337 nan 8.210 nan 0.000 0.516 158 A N 7.120 129.934 122.820 -0.010 0.000 2.328 158 A HA 0.539 4.859 4.320 0.000 0.000 0.318 158 A C -0.589 176.981 177.584 -0.024 0.000 1.347 158 A CA -0.533 51.481 52.037 -0.038 0.000 0.842 158 A CB 1.087 20.051 19.000 -0.061 0.000 1.148 158 A HN 0.563 nan 8.150 nan 0.000 0.499 159 V N 4.095 124.012 119.914 0.005 0.000 2.407 159 V HA 0.680 4.800 4.120 0.000 0.000 0.278 159 V C -0.563 175.503 176.094 -0.046 0.000 1.037 159 V CA -0.256 62.041 62.300 -0.006 0.000 0.900 159 V CB 1.217 33.071 31.823 0.052 0.000 0.983 159 V HN 0.562 nan 8.190 nan 0.000 0.459 160 V N 5.833 125.707 119.914 -0.067 0.000 2.472 160 V HA 0.612 4.732 4.120 0.000 0.000 0.290 160 V C 0.404 176.456 176.094 -0.070 0.000 1.037 160 V CA -0.160 62.101 62.300 -0.064 0.000 0.908 160 V CB 1.746 33.532 31.823 -0.062 0.000 0.985 160 V HN 1.051 nan 8.190 nan 0.000 0.454 161 T N 1.678 116.204 114.554 -0.046 0.000 2.893 161 T HA 0.266 4.616 4.350 0.000 0.000 0.293 161 T C 1.044 175.737 174.700 -0.012 0.000 1.027 161 T CA 0.123 62.202 62.100 -0.036 0.000 0.988 161 T CB 1.736 70.591 68.868 -0.023 0.000 1.043 161 T HN 0.911 nan 8.240 nan 0.000 0.461 162 T N -0.178 114.373 114.554 -0.005 0.000 3.072 162 T HA 0.153 4.503 4.350 0.000 0.000 0.266 162 T C 1.104 175.812 174.700 0.014 0.000 1.127 162 T CA 0.274 62.381 62.100 0.010 0.000 1.107 162 T CB -0.335 68.550 68.868 0.029 0.000 0.910 162 T HN 0.794 nan 8.240 nan 0.000 0.513 163 A N 1.435 124.260 122.820 0.008 0.000 2.584 163 A HA 0.093 4.413 4.320 0.000 0.000 0.239 163 A C 1.331 178.931 177.584 0.025 0.000 1.043 163 A CA 0.109 52.151 52.037 0.008 0.000 0.756 163 A CB -0.083 18.919 19.000 0.004 0.000 0.963 163 A HN 0.608 nan 8.150 nan 0.000 0.511 164 E N 0.802 121.021 120.200 0.031 0.000 2.017 164 E HA -0.106 4.244 4.350 0.000 0.000 0.193 164 E C 0.976 177.599 176.600 0.039 0.000 0.997 164 E CA 1.692 58.115 56.400 0.039 0.000 0.804 164 E CB -0.068 29.662 29.700 0.050 0.000 0.757 164 E HN 0.906 nan 8.360 nan 0.000 0.448 165 T N -0.149 114.425 114.554 0.033 0.000 2.867 165 T HA 0.074 4.424 4.350 0.000 0.000 0.282 165 T C 0.526 175.258 174.700 0.053 0.000 1.000 165 T CA -0.688 61.437 62.100 0.041 0.000 1.042 165 T CB 1.563 70.452 68.868 0.034 0.000 0.973 165 T HN 0.004 nan 8.240 nan 0.000 0.465 166 D N 0.964 121.420 120.400 0.094 0.000 2.378 166 D HA -0.133 4.507 4.640 0.000 0.000 0.222 166 D C 1.213 177.545 176.300 0.052 0.000 0.980 166 D CA 0.292 54.402 54.000 0.183 0.000 0.907 166 D CB 0.001 40.977 40.800 0.294 0.000 0.899 166 D HN 0.642 nan 8.370 nan 0.000 0.527 167 E N 1.393 121.595 120.200 0.004 0.000 2.028 167 E HA -0.188 4.162 4.350 0.000 0.000 0.191 167 E C 1.727 178.313 176.600 -0.022 0.000 0.988 167 E CA 1.022 57.405 56.400 -0.030 0.000 0.799 167 E CB 0.111 29.831 29.700 0.032 0.000 0.755 167 E HN 0.528 nan 8.360 nan 0.000 0.447 168 E N 0.528 120.684 120.200 -0.072 0.000 2.072 168 E HA -0.119 4.231 4.350 0.000 0.000 0.191 168 E C 2.113 178.644 176.600 -0.115 0.000 0.985 168 E CA 0.924 57.147 56.400 -0.295 0.000 0.801 168 E CB -0.254 29.150 29.700 -0.493 0.000 0.750 168 E HN 0.260 nan 8.360 nan 0.000 0.452 169 A N 1.834 124.651 122.820 -0.005 0.000 2.009 169 A HA -0.316 4.004 4.320 0.000 0.000 0.222 169 A C 2.134 179.829 177.584 0.186 0.000 1.175 169 A CA 2.113 54.229 52.037 0.131 0.000 0.651 169 A CB -0.567 18.612 19.000 0.298 0.000 0.815 169 A HN 0.059 nan 8.150 nan 0.000 0.459 170 R N 0.028 120.511 120.500 -0.027 0.000 2.066 170 R HA 0.032 4.372 4.340 0.000 0.000 0.232 170 R C 2.208 178.413 176.300 -0.159 0.000 1.131 170 R CA 1.999 57.937 56.100 -0.270 0.000 0.955 170 R CB -1.050 28.914 30.300 -0.561 0.000 0.851 170 R HN 0.381 nan 8.270 nan 0.000 0.432 171 A N 1.026 123.832 122.820 -0.024 0.000 1.865 171 A HA -0.143 4.177 4.320 0.000 0.000 0.217 171 A C 2.064 179.696 177.584 0.080 0.000 1.191 171 A CA 1.654 53.734 52.037 0.073 0.000 0.623 171 A CB -0.970 18.208 19.000 0.297 0.000 0.826 171 A HN 0.388 nan 8.150 nan 0.000 0.444 172 L N -0.139 121.133 121.223 0.081 0.000 1.956 172 L HA -0.165 4.175 4.340 0.000 0.000 0.216 172 L C 2.305 179.239 176.870 0.107 0.000 1.073 172 L CA 2.155 57.063 54.840 0.113 0.000 0.762 172 L CB -0.869 41.248 42.059 0.096 0.000 0.889 172 L HN 0.387 nan 8.230 nan 0.000 0.433 173 L N -0.546 120.678 121.223 0.002 0.000 2.131 173 L HA -0.163 4.177 4.340 0.000 0.000 0.210 173 L C 2.636 179.578 176.870 0.119 0.000 1.092 173 L CA 0.917 55.653 54.840 -0.174 0.000 0.759 173 L CB -0.665 41.087 42.059 -0.512 0.000 0.903 173 L HN 0.418 nan 8.230 nan 0.000 0.435 174 E N 0.583 120.832 120.200 0.082 0.000 1.992 174 E HA -0.205 4.145 4.350 0.000 0.000 0.202 174 E C 2.234 178.970 176.600 0.226 0.000 1.007 174 E CA 1.493 57.965 56.400 0.119 0.000 0.857 174 E CB -0.460 29.197 29.700 -0.071 0.000 0.796 174 E HN 0.389 nan 8.360 nan 0.000 0.486 175 L N 0.958 122.274 121.223 0.155 0.000 2.211 175 L HA -0.227 4.113 4.340 0.000 0.000 0.216 175 L C 2.625 179.620 176.870 0.207 0.000 1.092 175 L CA 0.729 55.663 54.840 0.156 0.000 0.767 175 L CB -0.622 41.512 42.059 0.125 0.000 0.894 175 L HN 0.149 nan 8.230 nan 0.000 0.437 176 L N -0.097 121.301 121.223 0.291 0.000 2.456 176 L HA -0.060 4.280 4.340 0.000 0.000 0.224 176 L C 1.521 178.579 176.870 0.313 0.000 1.148 176 L CA 0.928 55.978 54.840 0.351 0.000 0.825 176 L CB -0.375 41.978 42.059 0.490 0.000 0.937 176 L HN 0.592 nan 8.230 nan 0.000 0.450 177 G N -1.555 107.435 108.800 0.317 0.000 2.159 177 G HA2 -0.231 3.729 3.960 0.000 0.000 0.170 177 G HA3 -0.231 3.729 3.960 0.000 0.000 0.170 177 G C -0.028 174.989 174.900 0.196 0.000 1.007 177 G CA -0.787 44.433 45.100 0.200 0.000 0.672 177 G HN 0.061 nan 8.290 nan 0.000 0.507 178 F N 2.644 122.708 119.950 0.191 0.000 2.472 178 F HA 0.388 4.915 4.527 0.000 0.000 0.364 178 F C -1.174 174.773 175.800 0.245 0.000 1.090 178 F CA -1.972 56.135 58.000 0.179 0.000 1.188 178 F CB 1.010 40.150 39.000 0.233 0.000 1.105 178 F HN -0.089 nan 8.300 nan 0.000 0.536 179 P HA 0.048 nan 4.420 nan 0.000 0.268 179 P C -0.788 176.600 177.300 0.146 0.000 1.485 179 P CA 0.101 63.341 63.100 0.234 0.000 1.102 179 P CB -0.285 31.572 31.700 0.261 0.000 1.501 180 F N 1.880 121.918 119.950 0.147 0.000 2.412 180 F HA 0.306 4.833 4.527 0.000 0.000 0.348 180 F C 2.036 177.866 175.800 0.051 0.000 1.102 180 F CA -0.440 57.635 58.000 0.124 0.000 1.196 180 F CB 0.894 39.959 39.000 0.108 0.000 1.144 180 F HN 0.167 nan 8.300 nan 0.000 0.541 181 R N 2.547 123.150 120.500 0.173 0.000 2.346 181 R HA -0.035 4.305 4.340 0.000 0.000 0.208 181 R C -0.280 176.084 176.300 0.106 0.000 1.052 181 R CA 0.339 56.482 56.100 0.073 0.000 1.116 181 R CB -0.434 29.898 30.300 0.054 0.000 1.003 181 R HN 0.550 nan 8.270 nan 0.000 0.482 182 K N 0.000 120.500 120.400 0.167 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.353 56.287 0.110 0.000 0.838 182 K CB 0.000 32.533 32.500 0.055 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543