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 3knm_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 0.000 177.325 177.300 0.041 0.000 1.155 2 P CA 0.000 63.131 63.100 0.052 0.000 0.800 2 P CB 0.000 31.727 31.700 0.046 0.000 0.726 3 L N 0.206 121.459 121.223 0.050 0.000 3.865 3 L HA -0.141 4.199 4.340 -0.000 0.000 0.408 3 L C -0.223 176.653 176.870 0.011 0.000 1.209 3 L CA 1.670 56.533 54.840 0.039 0.000 0.940 3 L CB -1.650 40.434 42.059 0.041 0.000 1.971 3 L HN 0.779 nan 8.230 nan 0.000 0.899 4 D N -0.756 119.639 120.400 -0.010 0.000 2.145 4 D HA 0.510 5.149 4.640 -0.000 0.000 0.157 4 D C -0.924 175.350 176.300 -0.043 0.000 1.106 4 D CA 0.433 54.411 54.000 -0.037 0.000 0.890 4 D CB 0.846 41.636 40.800 -0.018 0.000 3.058 4 D HN 0.146 nan 8.370 nan 0.000 0.495 5 V N 0.401 120.262 119.914 -0.090 0.000 3.147 5 V HA 0.852 4.972 4.120 -0.000 0.000 0.299 5 V C 1.341 177.368 176.094 -0.111 0.000 1.302 5 V CA -0.020 62.237 62.300 -0.072 0.000 1.015 5 V CB 0.909 32.708 31.823 -0.039 0.000 1.086 5 V HN 0.558 nan 8.190 nan 0.000 0.437 6 A N 1.627 124.405 122.820 -0.070 0.000 1.869 6 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 6 A C 1.831 179.347 177.584 -0.113 0.000 1.203 6 A CA 2.609 54.602 52.037 -0.072 0.000 0.638 6 A CB -0.853 18.123 19.000 -0.039 0.000 0.831 6 A HN 1.116 nan 8.150 nan 0.000 0.450 7 L N -0.845 120.317 121.223 -0.102 0.000 2.046 7 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 7 L C 2.716 179.305 176.870 -0.469 0.000 1.077 7 L CA 2.030 56.795 54.840 -0.125 0.000 0.747 7 L CB -0.299 41.813 42.059 0.089 0.000 0.896 7 L HN 0.519 nan 8.230 nan 0.000 0.432 8 K N -0.001 119.892 120.400 -0.845 0.000 2.063 8 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 8 K C 2.262 178.343 176.600 -0.866 0.000 1.048 8 K CA 1.761 57.163 56.287 -1.475 0.000 0.928 8 K CB -0.099 31.621 32.500 -1.301 0.000 0.713 8 K HN 0.207 nan 8.250 nan 0.000 0.442 9 R N 1.272 121.484 120.500 -0.480 0.000 2.096 9 R HA -0.180 4.160 4.340 -0.000 0.000 0.229 9 R C 2.332 178.500 176.300 -0.220 0.000 1.134 9 R CA 2.182 58.120 56.100 -0.270 0.000 0.917 9 R CB -0.381 29.828 30.300 -0.152 0.000 0.832 9 R HN 0.058 nan 8.270 nan 0.000 0.430 10 K N -0.484 119.821 120.400 -0.158 0.000 2.304 10 K HA -0.259 4.061 4.320 -0.000 0.000 0.204 10 K C 1.923 178.498 176.600 -0.042 0.000 1.044 10 K CA 1.730 57.974 56.287 -0.073 0.000 0.932 10 K CB -0.299 32.182 32.500 -0.032 0.000 0.735 10 K HN 0.351 nan 8.250 nan 0.000 0.468 11 Y N 0.317 120.434 120.300 -0.304 0.000 2.130 11 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 11 Y C 1.654 177.488 175.900 -0.110 0.000 1.124 11 Y CA 1.520 59.467 58.100 -0.255 0.000 1.118 11 Y CB -0.780 37.380 38.460 -0.500 0.000 0.994 11 Y HN 0.082 nan 8.280 nan 0.000 0.497 12 Y N 0.968 121.069 120.300 -0.332 0.000 2.163 12 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 12 Y C 1.269 177.021 175.900 -0.246 0.000 1.136 12 Y CA 0.779 58.644 58.100 -0.391 0.000 1.147 12 Y CB -0.263 38.048 38.460 -0.249 0.000 0.987 12 Y HN 0.217 nan 8.280 nan 0.000 0.509 13 E N 0.924 121.126 120.200 0.002 0.000 2.280 13 E HA 0.190 4.540 4.350 -0.000 0.000 0.279 13 E C -0.201 176.385 176.600 -0.024 0.000 1.325 13 E CA 0.090 56.480 56.400 -0.017 0.000 1.486 13 E CB 0.653 30.348 29.700 -0.009 0.000 1.466 13 E HN 0.532 nan 8.360 nan 0.000 0.473 14 E N -0.210 119.972 120.200 -0.029 0.000 1.471 14 E HA -0.128 4.222 4.350 -0.000 0.000 0.231 14 E C 0.909 177.515 176.600 0.010 0.000 1.060 14 E CA 0.490 56.888 56.400 -0.004 0.000 1.360 14 E CB -0.362 29.343 29.700 0.008 0.000 4.400 14 E HN 0.187 nan 8.360 nan 0.000 0.786 15 V N 2.139 122.059 119.914 0.009 0.000 2.300 15 V HA -0.058 4.062 4.120 -0.000 0.000 0.241 15 V C 2.218 178.302 176.094 -0.017 0.000 1.034 15 V CA 1.641 63.979 62.300 0.063 0.000 1.021 15 V CB -0.571 31.397 31.823 0.242 0.000 0.662 15 V HN 0.159 nan 8.190 nan 0.000 0.458 16 R N 0.670 121.031 120.500 -0.231 0.000 2.122 16 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 16 R C 0.361 176.609 176.300 -0.087 0.000 1.129 16 R CA 2.544 58.490 56.100 -0.257 0.000 0.925 16 R CB -2.478 27.592 30.300 -0.384 0.000 0.850 16 R HN 0.467 nan 8.270 nan 0.000 0.431 17 P HA -0.220 nan 4.420 nan 0.000 0.208 17 P C 1.190 178.512 177.300 0.036 0.000 1.180 17 P CA 1.656 64.746 63.100 -0.016 0.000 0.935 17 P CB -0.212 31.474 31.700 -0.023 0.000 0.785 18 E N 0.174 120.398 120.200 0.039 0.000 2.136 18 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 18 E C 2.277 178.951 176.600 0.123 0.000 1.019 18 E CA 1.356 57.795 56.400 0.065 0.000 0.819 18 E CB -1.416 28.320 29.700 0.059 0.000 0.739 18 E HN 0.176 nan 8.360 nan 0.000 0.458 19 L N -0.113 121.201 121.223 0.152 0.000 1.990 19 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 19 L C 2.558 179.681 176.870 0.421 0.000 1.072 19 L CA 1.850 56.860 54.840 0.282 0.000 0.755 19 L CB -0.422 41.751 42.059 0.188 0.000 0.889 19 L HN 0.284 nan 8.230 nan 0.000 0.432 20 I N -0.635 120.118 120.570 0.305 0.000 2.118 20 I HA -0.349 3.820 4.170 -0.000 0.000 0.241 20 I C 2.679 178.937 176.117 0.236 0.000 1.070 20 I CA 1.344 62.857 61.300 0.354 0.000 1.327 20 I CB -0.687 37.421 38.000 0.181 0.000 1.034 20 I HN 0.352 nan 8.210 nan 0.000 0.405 21 R N 2.192 122.772 120.500 0.135 0.000 2.316 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 21 R C 1.807 178.120 176.300 0.022 0.000 1.137 21 R CA 1.532 57.669 56.100 0.062 0.000 1.012 21 R CB -0.455 29.867 30.300 0.037 0.000 0.859 21 R HN 0.436 nan 8.270 nan 0.000 0.474 22 R N -1.519 119.022 120.500 0.067 0.000 2.265 22 R HA 0.119 4.459 4.340 -0.000 0.000 0.194 22 R C 0.503 176.530 176.300 -0.456 0.000 0.931 22 R CA 0.575 56.593 56.100 -0.137 0.000 1.032 22 R CB 0.366 30.621 30.300 -0.074 0.000 0.980 22 R HN 0.172 nan 8.270 nan 0.000 0.497 23 F N -1.481 118.373 119.950 -0.160 0.000 2.915 23 F HA 0.304 4.831 4.527 -0.000 0.000 0.347 23 F C 1.133 176.696 175.800 -0.394 0.000 1.104 23 F CA -0.024 57.729 58.000 -0.412 0.000 1.126 23 F CB 1.041 39.469 39.000 -0.955 0.000 1.145 23 F HN 0.031 nan 8.300 nan 0.000 0.541 24 G N 0.721 109.509 108.800 -0.020 0.000 2.296 24 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.282 24 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.282 24 G C 0.206 175.133 174.900 0.045 0.000 1.014 24 G CA 0.038 45.148 45.100 0.016 0.000 0.812 24 G HN 0.327 nan 8.290 nan 0.000 0.508 25 Y N -0.863 119.508 120.300 0.118 0.000 2.945 25 Y HA 0.026 4.575 4.550 -0.000 0.000 0.350 25 Y C 1.721 177.654 175.900 0.055 0.000 1.279 25 Y CA 1.155 59.303 58.100 0.079 0.000 1.475 25 Y CB 0.381 38.874 38.460 0.056 0.000 1.330 25 Y HN 0.317 nan 8.280 nan 0.000 0.661 26 Q N 0.190 120.129 119.800 0.232 0.000 3.062 26 Q HA 0.145 4.485 4.340 -0.000 0.000 0.214 26 Q C 0.256 176.334 176.000 0.131 0.000 1.160 26 Q CA -0.181 55.707 55.803 0.143 0.000 0.318 26 Q CB -0.503 28.300 28.738 0.108 0.000 5.730 26 Q HN 0.628 nan 8.270 nan 0.000 0.318 27 N N 2.541 121.319 118.700 0.130 0.000 2.961 27 N HA -0.039 4.701 4.740 -0.000 0.000 0.319 27 N C 0.725 176.362 175.510 0.211 0.000 1.277 27 N CA 0.329 53.469 53.050 0.150 0.000 1.125 27 N CB -0.457 38.112 38.487 0.137 0.000 1.406 27 N HN 0.192 nan 8.380 nan 0.000 0.572 28 V N -1.037 118.950 119.914 0.122 0.000 0.684 28 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 28 V C 1.602 177.695 176.094 -0.001 0.000 0.885 28 V CA 2.230 64.530 62.300 0.000 0.000 3.119 28 V CB -1.661 30.086 31.823 -0.127 0.000 0.252 28 V HN 0.562 nan 8.190 nan 0.000 0.198 29 W N 0.782 122.068 121.300 -0.022 0.000 2.207 29 W HA -0.298 4.362 4.660 -0.000 0.000 0.335 29 W C 2.340 178.836 176.519 -0.039 0.000 1.370 29 W CA 2.553 59.886 57.345 -0.020 0.000 1.396 29 W CB -0.850 28.609 29.460 -0.002 0.000 1.095 29 W HN 0.708 nan 8.180 nan 0.000 0.490 30 E N 0.123 120.453 120.200 0.217 0.000 2.233 30 E HA -0.276 4.074 4.350 -0.000 0.000 0.210 30 E C 0.948 177.513 176.600 -0.059 0.000 1.046 30 E CA 1.453 57.928 56.400 0.125 0.000 0.844 30 E CB -0.404 29.405 29.700 0.181 0.000 0.741 30 E HN 0.042 nan 8.360 nan 0.000 0.465 31 V N 1.854 121.608 119.914 -0.266 0.000 2.599 31 V HA 0.020 4.140 4.120 -0.000 0.000 0.300 31 V C -2.162 173.718 176.094 -0.357 0.000 1.034 31 V CA -1.361 60.489 62.300 -0.749 0.000 1.115 31 V CB 0.776 32.245 31.823 -0.590 0.000 0.934 31 V HN 0.071 nan 8.190 nan 0.000 0.485 32 P HA 0.134 nan 4.420 nan 0.000 0.269 32 P C -0.956 176.388 177.300 0.074 0.000 1.200 32 P CA 0.521 63.559 63.100 -0.104 0.000 0.779 32 P CB 0.361 31.991 31.700 -0.115 0.000 0.841 33 R N 0.327 120.877 120.500 0.083 0.000 2.747 33 R HA 0.529 4.869 4.340 -0.000 0.000 0.272 33 R C -1.111 175.172 176.300 -0.027 0.000 1.032 33 R CA -0.895 55.277 56.100 0.121 0.000 0.896 33 R CB 0.749 31.173 30.300 0.206 0.000 1.253 33 R HN 0.246 nan 8.270 nan 0.000 0.461 34 L N 1.471 122.623 121.223 -0.120 0.000 2.264 34 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 34 L C 1.069 177.864 176.870 -0.124 0.000 1.044 34 L CA -0.016 54.700 54.840 -0.207 0.000 0.807 34 L CB 1.589 43.358 42.059 -0.483 0.000 1.192 34 L HN 0.822 nan 8.230 nan 0.000 0.425 35 E N 3.878 124.028 120.200 -0.083 0.000 2.140 35 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 35 E C -0.255 176.301 176.600 -0.074 0.000 0.973 35 E CA 0.643 57.017 56.400 -0.043 0.000 0.829 35 E CB 0.574 30.264 29.700 -0.016 0.000 0.781 35 E HN 0.674 nan 8.360 nan 0.000 0.466 36 K N -2.320 118.014 120.400 -0.110 0.000 2.931 36 K HA 0.336 4.656 4.320 -0.000 0.000 0.292 36 K C -1.668 174.860 176.600 -0.120 0.000 1.077 36 K CA -0.874 55.342 56.287 -0.119 0.000 0.829 36 K CB 1.253 33.707 32.500 -0.077 0.000 1.488 36 K HN -0.135 nan 8.250 nan 0.000 0.358 37 V N 1.246 121.083 119.914 -0.129 0.000 2.623 37 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 37 V C -1.269 174.742 176.094 -0.138 0.000 1.054 37 V CA -0.756 61.475 62.300 -0.114 0.000 0.882 37 V CB 1.877 33.631 31.823 -0.115 0.000 1.002 37 V HN 0.558 nan 8.190 nan 0.000 0.424 38 V N 6.212 126.063 119.914 -0.104 0.000 2.376 38 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 38 V C -0.386 175.650 176.094 -0.097 0.000 1.015 38 V CA -0.528 61.708 62.300 -0.107 0.000 0.834 38 V CB 1.710 33.489 31.823 -0.073 0.000 1.001 38 V HN 0.723 nan 8.190 nan 0.000 0.428 39 I N 4.989 125.479 120.570 -0.133 0.000 2.396 39 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 39 I C -0.102 175.971 176.117 -0.074 0.000 0.999 39 I CA 0.103 61.345 61.300 -0.097 0.000 1.310 39 I CB 1.213 39.134 38.000 -0.131 0.000 1.404 39 I HN 0.697 nan 8.210 nan 0.000 0.496 40 N N 7.029 125.697 118.700 -0.053 0.000 2.581 40 N HA 0.208 4.948 4.740 -0.000 0.000 0.279 40 N C -1.459 174.022 175.510 -0.049 0.000 1.124 40 N CA -0.437 52.582 53.050 -0.051 0.000 0.833 40 N CB 1.086 39.546 38.487 -0.046 0.000 1.338 40 N HN 0.673 nan 8.380 nan 0.000 0.533 41 Q N 1.379 121.147 119.800 -0.054 0.000 2.288 41 Q HA 0.248 4.588 4.340 -0.000 0.000 0.258 41 Q C 1.181 177.149 176.000 -0.053 0.000 0.957 41 Q CA -0.187 55.581 55.803 -0.057 0.000 0.919 41 Q CB 1.212 29.911 28.738 -0.065 0.000 1.185 41 Q HN 0.768 nan 8.270 nan 0.000 0.408 42 G N 3.103 111.870 108.800 -0.054 0.000 2.453 42 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 42 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 42 G C 0.919 175.784 174.900 -0.058 0.000 1.147 42 G CA 0.009 45.076 45.100 -0.055 0.000 0.802 42 G HN 0.572 nan 8.290 nan 0.000 0.535 43 L N -0.346 120.840 121.223 -0.061 0.000 3.911 43 L HA -0.303 4.037 4.340 -0.000 0.000 0.053 43 L C 2.312 179.139 176.870 -0.072 0.000 4.160 43 L CA 2.847 57.650 54.840 -0.062 0.000 0.837 43 L CB -1.956 40.071 42.059 -0.053 0.000 3.418 43 L HN 1.272 nan 8.230 nan 0.000 0.897 44 G N -2.249 106.508 108.800 -0.072 0.000 2.436 44 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.204 44 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.204 44 G C 0.525 175.384 174.900 -0.069 0.000 1.026 44 G CA 0.574 45.620 45.100 -0.089 0.000 0.658 44 G HN 0.498 nan 8.290 nan 0.000 0.499 45 E N 0.086 120.253 120.200 -0.054 0.000 4.410 45 E HA 0.381 4.731 4.350 -0.000 0.000 0.581 45 E C 2.080 178.662 176.600 -0.030 0.000 0.467 45 E CA 1.419 57.796 56.400 -0.039 0.000 3.898 45 E CB -0.756 28.924 29.700 -0.033 0.000 2.325 45 E HN 1.617 nan 8.360 nan 0.000 0.307 46 A N -0.923 121.883 122.820 -0.023 0.000 3.413 46 A HA -0.299 4.021 4.320 -0.000 0.000 0.268 46 A C 1.418 178.996 177.584 -0.011 0.000 1.128 46 A CA 2.116 54.142 52.037 -0.018 0.000 1.062 46 A CB -1.484 17.504 19.000 -0.020 0.000 1.121 46 A HN 0.343 nan 8.150 nan 0.000 0.895 47 K N -0.137 120.257 120.400 -0.010 0.000 1.993 47 K HA 0.096 4.416 4.320 -0.000 0.000 0.220 47 K C 0.465 177.066 176.600 0.002 0.000 1.028 47 K CA 1.408 57.695 56.287 0.000 0.000 0.994 47 K CB -0.154 32.349 32.500 0.005 0.000 0.788 47 K HN 0.728 nan 8.250 nan 0.000 0.445 48 E N 0.175 120.377 120.200 0.002 0.000 2.256 48 E HA 0.214 4.564 4.350 -0.000 0.000 0.267 48 E C -1.749 174.850 176.600 -0.001 0.000 0.892 48 E CA -0.433 55.968 56.400 0.002 0.000 0.775 48 E CB 1.734 31.439 29.700 0.007 0.000 1.207 48 E HN 0.208 nan 8.360 nan 0.000 0.420 49 D N 2.163 122.562 120.400 -0.002 0.000 4.531 49 D HA -0.099 4.541 4.640 -0.000 0.000 0.229 49 D C -0.953 175.343 176.300 -0.007 0.000 1.248 49 D CA 0.957 54.954 54.000 -0.004 0.000 1.039 49 D CB -0.401 40.397 40.800 -0.004 0.000 0.609 49 D HN 0.836 nan 8.370 nan 0.000 0.283 50 A N 3.501 126.317 122.820 -0.008 0.000 2.362 50 A HA -0.253 4.067 4.320 -0.000 0.000 0.290 50 A C 0.787 178.364 177.584 -0.011 0.000 1.441 50 A CA 1.001 53.032 52.037 -0.010 0.000 0.743 50 A CB -0.453 18.541 19.000 -0.011 0.000 1.125 50 A HN 0.466 nan 8.150 nan 0.000 0.378 51 R N 0.575 121.069 120.500 -0.011 0.000 4.980 51 R HA 0.133 4.473 4.340 -0.000 0.000 0.190 51 R C 1.255 177.546 176.300 -0.014 0.000 2.095 51 R CA 0.136 56.228 56.100 -0.013 0.000 1.717 51 R CB -0.826 29.468 30.300 -0.010 0.000 1.337 51 R HN 0.750 nan 8.270 nan 0.000 0.820 52 I N -0.455 120.106 120.570 -0.015 0.000 3.716 52 I HA -0.010 4.160 4.170 -0.000 0.000 0.229 52 I C 1.136 177.241 176.117 -0.020 0.000 1.022 52 I CA -0.050 61.240 61.300 -0.017 0.000 1.503 52 I CB -0.557 37.434 38.000 -0.016 0.000 1.378 52 I HN 0.121 nan 8.210 nan 0.000 0.449 53 L N 2.250 123.460 121.223 -0.022 0.000 3.468 53 L HA -0.151 4.189 4.340 -0.000 0.000 0.537 53 L C 0.863 177.716 176.870 -0.027 0.000 1.321 53 L CA 0.347 55.171 54.840 -0.026 0.000 0.899 53 L CB -1.520 40.522 42.059 -0.029 0.000 1.635 53 L HN 0.569 nan 8.230 nan 0.000 0.856 54 E N -0.876 119.309 120.200 -0.025 0.000 2.452 54 E HA 0.016 4.366 4.350 -0.000 0.000 0.197 54 E C 1.629 178.213 176.600 -0.027 0.000 1.022 54 E CA -0.255 56.130 56.400 -0.024 0.000 0.890 54 E CB 0.498 30.186 29.700 -0.020 0.000 0.918 54 E HN 0.301 nan 8.360 nan 0.000 0.496 55 K N 1.132 121.514 120.400 -0.029 0.000 2.362 55 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 55 K C 1.404 177.981 176.600 -0.038 0.000 1.046 55 K CA 0.810 57.077 56.287 -0.032 0.000 0.952 55 K CB 0.187 32.667 32.500 -0.032 0.000 0.753 55 K HN 0.151 nan 8.250 nan 0.000 0.466 56 A N -0.587 122.208 122.820 -0.041 0.000 1.988 56 A HA 0.302 4.622 4.320 -0.000 0.000 0.201 56 A C 2.158 179.712 177.584 -0.049 0.000 1.410 56 A CA 0.737 52.743 52.037 -0.051 0.000 0.832 56 A CB -0.417 18.552 19.000 -0.052 0.000 0.981 56 A HN 0.159 nan 8.150 nan 0.000 0.492 57 A N 0.652 123.448 122.820 -0.040 0.000 1.908 57 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 57 A C 2.168 179.733 177.584 -0.032 0.000 1.181 57 A CA 2.230 54.245 52.037 -0.036 0.000 0.627 57 A CB -0.550 18.432 19.000 -0.030 0.000 0.818 57 A HN 0.738 nan 8.150 nan 0.000 0.445 58 Q N -0.112 119.671 119.800 -0.027 0.000 2.373 58 Q HA -0.013 4.327 4.340 -0.000 0.000 0.210 58 Q C 1.677 177.665 176.000 -0.020 0.000 0.913 58 Q CA 1.045 56.836 55.803 -0.020 0.000 0.911 58 Q CB -0.460 28.269 28.738 -0.016 0.000 1.040 58 Q HN 0.776 nan 8.270 nan 0.000 0.521 59 E N 0.713 120.896 120.200 -0.029 0.000 2.265 59 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 59 E C 1.888 178.465 176.600 -0.039 0.000 0.996 59 E CA 0.874 57.255 56.400 -0.032 0.000 0.832 59 E CB -0.226 29.447 29.700 -0.046 0.000 0.756 59 E HN 0.393 nan 8.360 nan 0.000 0.491 60 L N 1.135 122.330 121.223 -0.047 0.000 2.109 60 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 60 L C 2.339 179.204 176.870 -0.008 0.000 1.086 60 L CA 1.879 56.688 54.840 -0.050 0.000 0.760 60 L CB -1.163 40.860 42.059 -0.060 0.000 0.910 60 L HN 0.285 nan 8.230 nan 0.000 0.437 61 A N -0.646 122.169 122.820 -0.007 0.000 2.125 61 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 61 A C 2.027 179.631 177.584 0.033 0.000 1.156 61 A CA 1.101 53.142 52.037 0.008 0.000 0.671 61 A CB -0.266 18.733 19.000 -0.000 0.000 0.794 61 A HN 0.438 nan 8.150 nan 0.000 0.459 62 L N -0.374 120.872 121.223 0.039 0.000 2.121 62 L HA 0.037 4.377 4.340 -0.000 0.000 0.200 62 L C 2.381 179.321 176.870 0.117 0.000 1.077 62 L CA 1.597 56.474 54.840 0.061 0.000 0.766 62 L CB -0.794 41.293 42.059 0.047 0.000 0.931 62 L HN 0.597 nan 8.230 nan 0.000 0.452 63 I N -3.520 117.136 120.570 0.142 0.000 2.800 63 I HA -0.211 3.959 4.170 -0.000 0.000 0.266 63 I C 1.962 178.333 176.117 0.424 0.000 1.249 63 I CA 1.869 63.361 61.300 0.321 0.000 1.458 63 I CB -0.358 37.771 38.000 0.215 0.000 1.093 63 I HN 0.365 nan 8.210 nan 0.000 0.466 64 T N -0.599 114.093 114.554 0.230 0.000 3.138 64 T HA 0.433 4.783 4.350 -0.000 0.000 0.245 64 T C 1.349 176.120 174.700 0.119 0.000 0.982 64 T CA 0.921 63.121 62.100 0.166 0.000 1.134 64 T CB 0.115 68.983 68.868 -0.002 0.000 1.032 64 T HN 0.628 nan 8.240 nan 0.000 0.442 65 G N 1.206 110.051 108.800 0.076 0.000 2.154 65 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.186 65 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.186 65 G C -0.189 174.729 174.900 0.029 0.000 1.000 65 G CA -0.001 45.134 45.100 0.058 0.000 0.664 65 G HN 0.656 nan 8.290 nan 0.000 0.513 66 Q N -0.046 119.760 119.800 0.011 0.000 2.347 66 Q HA 0.432 4.772 4.340 -0.000 0.000 0.271 66 Q C -0.387 175.606 176.000 -0.012 0.000 1.064 66 Q CA -0.857 54.943 55.803 -0.005 0.000 0.800 66 Q CB 1.825 30.549 28.738 -0.023 0.000 1.304 66 Q HN 0.265 nan 8.270 nan 0.000 0.438 67 K N 2.893 123.287 120.400 -0.010 0.000 2.447 67 K HA 0.132 4.451 4.320 -0.000 0.000 0.281 67 K C -2.352 174.235 176.600 -0.022 0.000 1.031 67 K CA -0.823 55.456 56.287 -0.013 0.000 1.019 67 K CB 0.030 32.524 32.500 -0.010 0.000 0.918 67 K HN 0.220 nan 8.250 nan 0.000 0.476 68 P HA 0.187 nan 4.420 nan 0.000 0.282 68 P C -1.283 176.000 177.300 -0.029 0.000 1.259 68 P CA -0.630 62.449 63.100 -0.034 0.000 0.826 68 P CB 1.362 33.038 31.700 -0.040 0.000 1.064 69 A N 1.228 124.030 122.820 -0.031 0.000 2.293 69 A HA 0.536 4.856 4.320 -0.000 0.000 0.302 69 A C -0.148 177.419 177.584 -0.028 0.000 1.119 69 A CA -0.523 51.498 52.037 -0.027 0.000 0.823 69 A CB 0.360 19.344 19.000 -0.026 0.000 1.097 69 A HN 0.428 nan 8.150 nan 0.000 0.491 70 V N 1.128 121.028 119.914 -0.024 0.000 2.270 70 V HA 0.481 4.601 4.120 -0.000 0.000 0.263 70 V C 0.478 176.558 176.094 -0.023 0.000 1.066 70 V CA -0.083 62.202 62.300 -0.025 0.000 0.857 70 V CB -0.711 31.099 31.823 -0.022 0.000 1.099 70 V HN 0.998 nan 8.190 nan 0.000 0.476 71 T N 3.038 117.577 114.554 -0.025 0.000 2.855 71 T HA 0.445 4.795 4.350 -0.000 0.000 0.314 71 T C 0.099 174.787 174.700 -0.020 0.000 1.077 71 T CA -0.257 61.829 62.100 -0.022 0.000 1.095 71 T CB 0.712 69.565 68.868 -0.025 0.000 0.987 71 T HN 0.815 nan 8.240 nan 0.000 0.546 72 R N 0.332 120.822 120.500 -0.017 0.000 2.750 72 R HA 0.653 4.993 4.340 -0.000 0.000 0.281 72 R C -0.247 176.046 176.300 -0.012 0.000 0.972 72 R CA -1.074 55.017 56.100 -0.014 0.000 0.912 72 R CB 1.951 32.244 30.300 -0.012 0.000 1.187 72 R HN 0.896 nan 8.270 nan 0.000 0.464 73 A N 1.795 124.608 122.820 -0.011 0.000 2.511 73 A HA 0.065 4.385 4.320 -0.000 0.000 0.242 73 A C 0.278 177.859 177.584 -0.005 0.000 1.069 73 A CA 0.251 52.284 52.037 -0.007 0.000 0.763 73 A CB 0.309 19.307 19.000 -0.004 0.000 1.001 73 A HN 0.821 nan 8.150 nan 0.000 0.498 74 K N 1.390 121.788 120.400 -0.004 0.000 2.287 74 K HA 0.073 4.393 4.320 -0.000 0.000 0.199 74 K C 1.172 177.772 176.600 0.000 0.000 1.061 74 K CA 0.740 57.025 56.287 -0.002 0.000 0.976 74 K CB 0.154 32.652 32.500 -0.003 0.000 0.898 74 K HN 0.687 nan 8.250 nan 0.000 0.492 75 K N -0.106 120.295 120.400 0.003 0.000 3.290 75 K HA 0.146 4.466 4.320 -0.000 0.000 0.271 75 K C 1.136 177.740 176.600 0.008 0.000 1.071 75 K CA 0.754 57.044 56.287 0.006 0.000 1.609 75 K CB 0.421 32.926 32.500 0.008 0.000 2.191 75 K HN 0.088 nan 8.250 nan 0.000 0.698 76 S N -1.249 114.459 115.700 0.012 0.000 2.079 76 S HA 0.056 4.526 4.470 -0.000 0.000 0.237 76 S C -0.120 174.494 174.600 0.023 0.000 0.900 76 S CA -0.497 57.712 58.200 0.015 0.000 1.599 76 S CB -0.076 63.130 63.200 0.011 0.000 1.167 76 S HN 0.320 nan 8.310 nan 0.000 0.551 77 I N 3.561 124.145 120.570 0.023 0.000 2.857 77 I HA -0.149 4.021 4.170 -0.000 0.000 0.180 77 I C 1.773 177.911 176.117 0.035 0.000 0.909 77 I CA 0.975 62.292 61.300 0.027 0.000 2.666 77 I CB -1.643 36.377 38.000 0.034 0.000 0.664 77 I HN 0.536 nan 8.210 nan 0.000 0.357 78 S N 5.340 121.052 115.700 0.020 0.000 2.534 78 S HA -0.225 4.245 4.470 -0.000 0.000 0.217 78 S C 1.615 176.225 174.600 0.017 0.000 1.097 78 S CA 1.873 60.081 58.200 0.014 0.000 1.288 78 S CB -0.101 63.096 63.200 -0.005 0.000 1.109 78 S HN 0.848 nan 8.310 nan 0.000 0.398 79 N N 0.147 118.832 118.700 -0.026 0.000 1.329 79 N HA -0.244 4.496 4.740 -0.000 0.000 0.107 79 N C 0.016 175.433 175.510 -0.154 0.000 0.292 79 N CA 2.547 55.539 53.050 -0.097 0.000 0.913 79 N CB -0.676 37.772 38.487 -0.066 0.000 0.559 79 N HN 0.428 nan 8.380 nan 0.000 1.418 80 F N 1.997 121.943 119.950 -0.005 0.000 2.449 80 F HA 0.367 4.894 4.527 -0.000 0.000 0.329 80 F C 0.623 176.419 175.800 -0.006 0.000 1.245 80 F CA -0.711 57.285 58.000 -0.006 0.000 1.193 80 F CB 0.108 39.104 39.000 -0.006 0.000 1.425 80 F HN -0.034 nan 8.300 nan 0.000 0.544 81 K N 0.662 121.164 120.400 0.170 0.000 2.469 81 K HA -0.278 4.042 4.320 -0.000 0.000 0.121 81 K C 0.096 176.742 176.600 0.078 0.000 1.360 81 K CA 1.193 57.540 56.287 0.100 0.000 0.739 81 K CB -0.616 31.942 32.500 0.098 0.000 0.492 81 K HN 0.403 nan 8.250 nan 0.000 1.030 82 L N 0.168 121.422 121.223 0.053 0.000 4.235 82 L HA -0.326 4.014 4.340 -0.000 0.000 0.549 82 L C 0.241 177.127 176.870 0.027 0.000 1.010 82 L CA 1.144 56.003 54.840 0.032 0.000 0.671 82 L CB -0.372 41.701 42.059 0.022 0.000 0.265 82 L HN 0.834 nan 8.230 nan 0.000 1.060 83 R N 1.007 121.517 120.500 0.016 0.000 2.762 83 R HA 0.458 4.798 4.340 -0.000 0.000 0.271 83 R C -0.018 176.286 176.300 0.007 0.000 1.038 83 R CA -0.532 55.575 56.100 0.013 0.000 0.906 83 R CB 0.218 30.526 30.300 0.014 0.000 1.259 83 R HN 0.370 nan 8.270 nan 0.000 0.457 84 K N -0.515 119.889 120.400 0.006 0.000 2.855 84 K HA -0.288 4.032 4.320 -0.000 0.000 0.260 84 K C 0.563 177.163 176.600 0.000 0.000 0.978 84 K CA 1.999 58.288 56.287 0.003 0.000 0.783 84 K CB -0.813 31.689 32.500 0.003 0.000 1.310 84 K HN 0.822 nan 8.250 nan 0.000 0.436 85 G N -1.824 106.976 108.800 -0.001 0.000 2.677 85 G HA2 0.342 4.302 3.960 -0.000 0.000 0.283 85 G HA3 0.342 4.302 3.960 -0.000 0.000 0.283 85 G C 0.448 175.345 174.900 -0.005 0.000 1.221 85 G CA -0.128 44.971 45.100 -0.003 0.000 0.851 85 G HN -0.060 nan 8.290 nan 0.000 0.504 86 M N 0.445 120.041 119.600 -0.007 0.000 3.085 86 M HA -0.271 4.209 4.480 -0.000 0.000 0.272 86 M C -0.351 175.943 176.300 -0.011 0.000 0.825 86 M CA 3.328 58.623 55.300 -0.009 0.000 0.945 86 M CB -2.051 30.544 32.600 -0.008 0.000 1.513 86 M HN 0.405 nan 8.290 nan 0.000 0.507 87 P HA -0.237 nan 4.420 nan 0.000 0.253 87 P C 0.271 177.561 177.300 -0.017 0.000 0.872 87 P CA 1.378 64.472 63.100 -0.011 0.000 1.093 87 P CB -0.145 31.551 31.700 -0.007 0.000 0.776 88 I N -0.893 119.665 120.570 -0.020 0.000 2.882 88 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 88 I C 0.640 176.740 176.117 -0.028 0.000 1.139 88 I CA 1.149 62.432 61.300 -0.028 0.000 1.379 88 I CB -0.299 37.680 38.000 -0.035 0.000 1.410 88 I HN 0.577 nan 8.210 nan 0.000 0.594 89 G N 6.314 115.094 108.800 -0.033 0.000 3.438 89 G HA2 0.071 4.030 3.960 -0.000 0.000 0.684 89 G HA3 0.071 4.030 3.960 -0.000 0.000 0.684 89 G C -1.558 173.321 174.900 -0.034 0.000 1.192 89 G CA -0.398 44.682 45.100 -0.033 0.000 1.013 89 G HN 0.853 nan 8.290 nan 0.000 0.530 90 L N 2.958 124.158 121.223 -0.038 0.000 2.505 90 L HA 0.940 5.280 4.340 -0.000 0.000 0.266 90 L C -0.403 176.441 176.870 -0.044 0.000 0.954 90 L CA -1.083 53.733 54.840 -0.039 0.000 0.852 90 L CB 1.701 43.735 42.059 -0.041 0.000 1.282 90 L HN 0.861 nan 8.230 nan 0.000 0.403 91 R N 3.871 124.345 120.500 -0.043 0.000 2.774 91 R HA 0.814 5.154 4.340 -0.000 0.000 0.272 91 R C -2.417 173.851 176.300 -0.054 0.000 1.000 91 R CA -0.487 55.583 56.100 -0.050 0.000 0.906 91 R CB 2.402 32.675 30.300 -0.045 0.000 1.227 91 R HN 0.476 nan 8.270 nan 0.000 0.468 92 V N 1.011 120.884 119.914 -0.068 0.000 3.048 92 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 92 V C -1.323 174.714 176.094 -0.095 0.000 1.214 92 V CA -0.349 61.906 62.300 -0.074 0.000 0.984 92 V CB 2.828 34.605 31.823 -0.078 0.000 1.054 92 V HN 0.908 nan 8.190 nan 0.000 0.430 93 T N 6.795 121.298 114.554 -0.086 0.000 2.797 93 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 93 T C -0.683 173.955 174.700 -0.103 0.000 0.991 93 T CA -0.297 61.747 62.100 -0.094 0.000 0.979 93 T CB 1.018 69.847 68.868 -0.065 0.000 0.943 93 T HN 0.506 nan 8.240 nan 0.000 0.444 94 L N 3.943 125.084 121.223 -0.138 0.000 2.322 94 L HA 0.703 5.042 4.340 -0.000 0.000 0.281 94 L C 0.419 177.218 176.870 -0.119 0.000 1.014 94 L CA -0.935 53.824 54.840 -0.135 0.000 0.815 94 L CB 1.343 43.274 42.059 -0.213 0.000 1.247 94 L HN 0.436 nan 8.230 nan 0.000 0.421 95 R N 1.966 122.416 120.500 -0.082 0.000 2.885 95 R HA 0.632 4.972 4.340 -0.000 0.000 0.260 95 R C -0.267 176.012 176.300 -0.035 0.000 1.107 95 R CA -1.126 54.927 56.100 -0.080 0.000 0.978 95 R CB 1.477 31.755 30.300 -0.036 0.000 1.227 95 R HN 0.523 nan 8.270 nan 0.000 0.473 96 R N 0.531 121.034 120.500 0.006 0.000 3.488 96 R HA -0.283 4.057 4.340 -0.000 0.000 0.590 96 R C 0.758 177.225 176.300 0.278 0.000 0.241 96 R CA 1.983 58.180 56.100 0.163 0.000 1.822 96 R CB -1.617 28.774 30.300 0.152 0.000 0.845 96 R HN 0.791 nan 8.270 nan 0.000 0.628 97 D N 1.420 121.986 120.400 0.277 0.000 2.084 97 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 97 D C 1.899 178.320 176.300 0.202 0.000 0.985 97 D CA 1.242 55.412 54.000 0.283 0.000 0.826 97 D CB -0.333 40.572 40.800 0.176 0.000 0.978 97 D HN 0.280 nan 8.370 nan 0.000 0.456 98 R N 0.546 121.119 120.500 0.121 0.000 2.261 98 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 98 R C 2.067 178.414 176.300 0.078 0.000 1.141 98 R CA 0.511 56.662 56.100 0.086 0.000 1.001 98 R CB -0.914 29.412 30.300 0.043 0.000 0.866 98 R HN 0.430 nan 8.270 nan 0.000 0.468 99 M N -1.262 118.367 119.600 0.049 0.000 2.224 99 M HA -0.033 4.447 4.480 -0.000 0.000 0.253 99 M C 1.533 177.877 176.300 0.074 0.000 1.115 99 M CA 1.070 56.353 55.300 -0.029 0.000 1.168 99 M CB -0.360 32.106 32.600 -0.224 0.000 1.288 99 M HN -0.026 nan 8.290 nan 0.000 0.446 100 W N 2.106 123.446 121.300 0.067 0.000 2.284 100 W HA -0.363 4.297 4.660 -0.000 0.000 0.337 100 W C 2.470 179.021 176.519 0.054 0.000 1.322 100 W CA 1.832 59.203 57.345 0.042 0.000 1.245 100 W CB -1.003 28.458 29.460 0.001 0.000 1.141 100 W HN 0.476 nan 8.180 nan 0.000 0.465 101 I N -0.677 120.082 120.570 0.315 0.000 2.182 101 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 101 I C 2.027 178.223 176.117 0.133 0.000 1.073 101 I CA 2.193 63.601 61.300 0.180 0.000 1.335 101 I CB -2.279 35.806 38.000 0.143 0.000 1.031 101 I HN 0.198 nan 8.210 nan 0.000 0.420 102 F N 1.604 121.573 119.950 0.032 0.000 2.051 102 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 102 F C 2.460 178.216 175.800 -0.072 0.000 1.122 102 F CA 1.943 59.928 58.000 -0.025 0.000 1.201 102 F CB -0.544 38.446 39.000 -0.018 0.000 0.978 102 F HN 0.007 nan 8.300 nan 0.000 0.472 103 L N 0.288 121.539 121.223 0.047 0.000 2.043 103 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 103 L C 2.540 179.286 176.870 -0.206 0.000 1.075 103 L CA 1.883 56.666 54.840 -0.096 0.000 0.752 103 L CB -0.729 41.390 42.059 0.100 0.000 0.891 103 L HN 0.328 nan 8.230 nan 0.000 0.432 104 E N 0.280 120.441 120.200 -0.065 0.000 2.013 104 E HA -0.285 4.065 4.350 -0.000 0.000 0.202 104 E C 2.141 178.628 176.600 -0.189 0.000 1.018 104 E CA 1.691 58.050 56.400 -0.067 0.000 0.834 104 E CB 0.042 29.747 29.700 0.008 0.000 0.770 104 E HN 0.372 nan 8.360 nan 0.000 0.459 105 K N 0.140 120.398 120.400 -0.236 0.000 2.211 105 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 105 K C 2.187 178.513 176.600 -0.458 0.000 1.047 105 K CA 0.789 56.902 56.287 -0.290 0.000 0.935 105 K CB -0.156 32.188 32.500 -0.260 0.000 0.728 105 K HN 0.149 nan 8.250 nan 0.000 0.452 106 L N 1.036 121.864 121.223 -0.659 0.000 2.005 106 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 106 L C 1.790 178.359 176.870 -0.502 0.000 1.072 106 L CA 1.573 55.951 54.840 -0.771 0.000 0.744 106 L CB -0.209 41.275 42.059 -0.957 0.000 0.895 106 L HN 0.070 nan 8.230 nan 0.000 0.433 107 L N -0.630 120.338 121.223 -0.424 0.000 2.395 107 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 107 L C 1.669 178.425 176.870 -0.190 0.000 1.130 107 L CA 0.953 55.594 54.840 -0.331 0.000 0.826 107 L CB -0.539 41.306 42.059 -0.357 0.000 0.941 107 L HN 0.401 nan 8.230 nan 0.000 0.451 108 N N -1.621 116.972 118.700 -0.179 0.000 2.499 108 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 108 N C 1.514 176.962 175.510 -0.103 0.000 1.034 108 N CA 0.377 53.359 53.050 -0.113 0.000 0.882 108 N CB 0.493 38.923 38.487 -0.095 0.000 1.125 108 N HN -0.076 nan 8.380 nan 0.000 0.436 109 V N 0.336 120.162 119.914 -0.146 0.000 2.854 109 V HA 0.279 4.399 4.120 -0.000 0.000 0.236 109 V C 1.899 177.906 176.094 -0.145 0.000 1.157 109 V CA 0.986 63.214 62.300 -0.120 0.000 1.187 109 V CB -0.529 31.225 31.823 -0.114 0.000 0.949 109 V HN 0.248 nan 8.190 nan 0.000 0.488 110 A N 0.611 123.271 122.820 -0.266 0.000 1.873 110 A HA -0.191 4.129 4.320 -0.000 0.000 0.211 110 A C 2.120 179.564 177.584 -0.235 0.000 1.218 110 A CA 2.166 54.007 52.037 -0.327 0.000 0.659 110 A CB -1.096 17.461 19.000 -0.739 0.000 0.853 110 A HN 0.374 nan 8.150 nan 0.000 0.466 111 L N -0.074 120.964 121.223 -0.308 0.000 2.040 111 L HA -0.266 4.074 4.340 -0.000 0.000 0.228 111 L C -0.144 176.638 176.870 -0.146 0.000 1.092 111 L CA 2.580 57.223 54.840 -0.328 0.000 0.805 111 L CB -1.908 39.990 42.059 -0.269 0.000 0.905 111 L HN 0.295 nan 8.230 nan 0.000 0.443 112 P HA -0.200 nan 4.420 nan 0.000 0.216 112 P C 0.088 177.520 177.300 0.219 0.000 1.167 112 P CA 1.483 64.748 63.100 0.274 0.000 0.933 112 P CB -0.094 31.654 31.700 0.079 0.000 0.793 113 R N 0.307 120.842 120.500 0.058 0.000 3.247 113 R HA 0.267 4.607 4.340 -0.000 0.000 0.212 113 R C 0.060 176.358 176.300 -0.004 0.000 1.604 113 R CA 0.030 56.150 56.100 0.033 0.000 1.279 113 R CB -1.556 28.749 30.300 0.009 0.000 1.277 113 R HN 0.366 nan 8.270 nan 0.000 0.669 114 I N 1.092 121.662 120.570 0.001 0.000 2.509 114 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 114 I C 1.395 177.516 176.117 0.006 0.000 1.020 114 I CA -0.996 60.268 61.300 -0.060 0.000 1.088 114 I CB 2.181 40.042 38.000 -0.231 0.000 1.267 114 I HN 0.290 nan 8.210 nan 0.000 0.430 115 R N 1.883 122.377 120.500 -0.009 0.000 2.425 115 R HA -0.269 4.071 4.340 -0.000 0.000 0.267 115 R C -0.003 176.312 176.300 0.026 0.000 1.226 115 R CA 1.975 58.075 56.100 0.000 0.000 1.066 115 R CB -0.200 30.093 30.300 -0.012 0.000 0.862 115 R HN 0.693 nan 8.270 nan 0.000 0.504 116 D N -3.739 116.697 120.400 0.060 0.000 2.295 116 D HA 0.131 4.771 4.640 -0.000 0.000 0.088 116 D C -1.226 175.200 176.300 0.210 0.000 1.406 116 D CA 0.063 54.119 54.000 0.094 0.000 1.347 116 D CB 0.555 41.400 40.800 0.075 0.000 2.470 116 D HN -0.120 nan 8.370 nan 0.000 0.195 117 F N 0.728 120.669 119.950 -0.014 0.000 2.162 117 F HA -0.047 4.480 4.527 -0.000 0.000 0.512 117 F C -0.650 175.142 175.800 -0.014 0.000 1.297 117 F CA 0.368 58.356 58.000 -0.019 0.000 1.636 117 F CB -0.404 38.578 39.000 -0.031 0.000 2.861 117 F HN 0.441 nan 8.300 nan 0.000 0.691 118 R N 2.333 122.990 120.500 0.261 0.000 2.508 118 R HA 0.486 4.826 4.340 -0.000 0.000 0.420 118 R C 0.156 176.420 176.300 -0.060 0.000 0.866 118 R CA 0.061 56.133 56.100 -0.046 0.000 1.103 118 R CB 0.913 31.233 30.300 0.032 0.000 1.657 118 R HN 1.571 nan 8.270 nan 0.000 0.562 119 G N 1.494 110.288 108.800 -0.010 0.000 3.326 119 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.681 119 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.681 119 G C -0.669 174.392 174.900 0.268 0.000 1.255 119 G CA -1.117 44.040 45.100 0.096 0.000 0.976 119 G HN 0.041 nan 8.290 nan 0.000 0.563 120 L N 2.445 123.789 121.223 0.200 0.000 2.578 120 L HA 0.057 4.397 4.340 -0.000 0.000 0.279 120 L C 1.425 178.366 176.870 0.117 0.000 1.227 120 L CA -0.486 54.387 54.840 0.056 0.000 0.900 120 L CB 0.374 42.289 42.059 -0.239 0.000 1.144 120 L HN 0.675 nan 8.230 nan 0.000 0.496 121 N N 6.048 124.883 118.700 0.224 0.000 2.411 121 N HA -0.019 4.721 4.740 -0.000 0.000 0.265 121 N C -1.535 174.298 175.510 0.538 0.000 1.266 121 N CA -0.920 52.300 53.050 0.284 0.000 0.889 121 N CB 1.162 39.751 38.487 0.170 0.000 1.069 121 N HN 0.386 nan 8.380 nan 0.000 0.476 122 P HA 0.003 nan 4.420 nan 0.000 0.233 122 P C -0.263 177.378 177.300 0.568 0.000 1.167 122 P CA 0.792 64.315 63.100 0.706 0.000 0.770 122 P CB 0.399 32.376 31.700 0.461 0.000 0.837 123 N N -0.935 118.014 118.700 0.414 0.000 2.273 123 N HA 0.060 4.800 4.740 -0.000 0.000 0.231 123 N C 0.816 176.482 175.510 0.260 0.000 1.134 123 N CA 0.182 53.415 53.050 0.305 0.000 0.856 123 N CB -0.110 38.484 38.487 0.179 0.000 1.068 123 N HN -0.105 nan 8.380 nan 0.000 0.510 124 S N -0.850 115.026 115.700 0.293 0.000 2.622 124 S HA 0.316 4.786 4.470 -0.000 0.000 0.236 124 S C 0.387 174.854 174.600 -0.222 0.000 0.956 124 S CA -0.148 57.937 58.200 -0.192 0.000 0.971 124 S CB -0.140 62.585 63.200 -0.791 0.000 0.782 124 S HN 0.165 nan 8.310 nan 0.000 0.468 125 F N 1.508 121.589 119.950 0.217 0.000 2.429 125 F HA 0.359 4.886 4.527 -0.000 0.000 0.245 125 F C 0.712 176.569 175.800 0.095 0.000 1.048 125 F CA -0.015 58.128 58.000 0.238 0.000 1.013 125 F CB -0.304 38.836 39.000 0.233 0.000 1.141 125 F HN 0.051 nan 8.300 nan 0.000 0.653 126 D N 0.320 120.945 120.400 0.375 0.000 10.616 126 D HA -0.118 4.522 4.640 -0.000 0.000 0.332 126 D C 0.882 177.262 176.300 0.134 0.000 3.007 126 D CA 1.276 55.388 54.000 0.187 0.000 2.638 126 D CB -0.412 40.468 40.800 0.134 0.000 1.132 126 D HN 0.731 nan 8.370 nan 0.000 0.895 127 G N 3.230 112.087 108.800 0.094 0.000 4.862 127 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.344 127 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.344 127 G C 0.529 175.475 174.900 0.077 0.000 1.365 127 G CA 1.533 46.674 45.100 0.069 0.000 1.066 127 G HN 1.008 nan 8.290 nan 0.000 0.808 128 R N 2.524 123.075 120.500 0.084 0.000 2.817 128 R HA 0.335 4.675 4.340 -0.000 0.000 0.264 128 R C 1.188 177.560 176.300 0.120 0.000 1.009 128 R CA 0.750 56.900 56.100 0.083 0.000 1.133 128 R CB -0.105 30.238 30.300 0.073 0.000 1.013 128 R HN 1.037 nan 8.270 nan 0.000 0.453 129 G N 2.027 110.886 108.800 0.097 0.000 3.279 129 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.230 129 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.230 129 G C -0.412 174.590 174.900 0.170 0.000 1.230 129 G CA -0.511 44.657 45.100 0.114 0.000 0.891 129 G HN 0.713 nan 8.290 nan 0.000 0.518 130 N N -0.234 118.574 118.700 0.180 0.000 2.292 130 N HA 0.461 5.201 4.740 -0.000 0.000 0.303 130 N C -1.753 173.851 175.510 0.156 0.000 1.140 130 N CA -0.659 52.478 53.050 0.144 0.000 0.788 130 N CB 2.033 40.559 38.487 0.065 0.000 1.361 130 N HN 0.139 nan 8.380 nan 0.000 0.489 131 Y N 0.220 120.423 120.300 -0.162 0.000 2.545 131 Y HA 0.478 5.028 4.550 -0.000 0.000 0.348 131 Y C -1.428 174.361 175.900 -0.185 0.000 1.002 131 Y CA -0.716 57.169 58.100 -0.358 0.000 1.039 131 Y CB 1.767 39.642 38.460 -0.976 0.000 1.271 131 Y HN 0.522 nan 8.280 nan 0.000 0.467 132 N N 3.218 121.580 118.700 -0.563 0.000 2.262 132 N HA 0.687 5.427 4.740 -0.000 0.000 0.295 132 N C -2.033 173.204 175.510 -0.456 0.000 1.161 132 N CA -0.646 52.209 53.050 -0.324 0.000 0.767 132 N CB 2.147 40.505 38.487 -0.215 0.000 1.499 132 N HN 0.559 nan 8.380 nan 0.000 0.476 133 L N -2.367 118.772 121.223 -0.140 0.000 2.424 133 L HA 0.974 5.314 4.340 -0.000 0.000 0.258 133 L C -0.061 176.785 176.870 -0.040 0.000 0.995 133 L CA -1.090 53.702 54.840 -0.080 0.000 0.821 133 L CB 1.241 43.346 42.059 0.078 0.000 1.383 133 L HN 0.488 nan 8.230 nan 0.000 0.410 134 G N 1.248 110.020 108.800 -0.045 0.000 2.400 134 G HA2 0.685 4.645 3.960 -0.000 0.000 0.333 134 G HA3 0.685 4.645 3.960 -0.000 0.000 0.333 134 G C -1.551 173.333 174.900 -0.027 0.000 1.143 134 G CA -0.551 44.529 45.100 -0.034 0.000 0.914 134 G HN 0.509 nan 8.290 nan 0.000 0.480 135 L N 1.708 122.922 121.223 -0.015 0.000 2.343 135 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 135 L C 1.481 178.333 176.870 -0.031 0.000 0.996 135 L CA -0.681 54.153 54.840 -0.010 0.000 0.831 135 L CB 1.628 43.716 42.059 0.048 0.000 1.232 135 L HN 0.755 nan 8.230 nan 0.000 0.413 136 R N 1.857 122.334 120.500 -0.038 0.000 2.155 136 R HA 0.040 4.379 4.340 -0.000 0.000 0.215 136 R C -0.189 176.083 176.300 -0.045 0.000 1.123 136 R CA 0.597 56.673 56.100 -0.040 0.000 0.882 136 R CB -0.207 30.071 30.300 -0.038 0.000 0.789 136 R HN 0.521 nan 8.270 nan 0.000 0.452 137 E N 1.312 121.487 120.200 -0.043 0.000 2.318 137 E HA -0.011 4.339 4.350 -0.000 0.000 0.265 137 E C 0.648 177.204 176.600 -0.073 0.000 1.069 137 E CA -0.292 56.079 56.400 -0.049 0.000 0.893 137 E CB 0.788 30.466 29.700 -0.037 0.000 1.076 137 E HN 0.335 nan 8.360 nan 0.000 0.414 138 Q N 2.180 121.911 119.800 -0.115 0.000 2.247 138 Q HA 0.023 4.363 4.340 -0.000 0.000 0.211 138 Q C 1.218 177.083 176.000 -0.224 0.000 0.861 138 Q CA 0.252 55.903 55.803 -0.253 0.000 0.949 138 Q CB -0.007 28.553 28.738 -0.297 0.000 1.115 138 Q HN 0.707 nan 8.270 nan 0.000 0.507 139 L N -2.396 118.786 121.223 -0.068 0.000 2.627 139 L HA 0.278 4.618 4.340 -0.000 0.000 0.233 139 L C 1.586 178.499 176.870 0.071 0.000 1.144 139 L CA -0.047 54.796 54.840 0.006 0.000 0.892 139 L CB -0.544 41.540 42.059 0.042 0.000 1.039 139 L HN -0.097 nan 8.230 nan 0.000 0.442 140 I N 0.400 121.044 120.570 0.124 0.000 2.163 140 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 140 I C 1.253 177.545 176.117 0.292 0.000 1.085 140 I CA 1.052 62.473 61.300 0.202 0.000 1.347 140 I CB -0.421 37.745 38.000 0.277 0.000 1.044 140 I HN 0.119 nan 8.210 nan 0.000 0.408 141 F N 2.148 122.073 119.950 -0.042 0.000 2.628 141 F HA -0.034 4.493 4.527 -0.000 0.000 0.346 141 F C -0.860 174.927 175.800 -0.023 0.000 1.188 141 F CA -1.512 56.464 58.000 -0.041 0.000 1.376 141 F CB -0.349 38.645 39.000 -0.010 0.000 1.104 141 F HN -0.062 nan 8.300 nan 0.000 0.616 142 P HA -0.156 nan 4.420 nan 0.000 0.214 142 P C 0.863 178.216 177.300 0.088 0.000 1.167 142 P CA 1.414 64.559 63.100 0.076 0.000 0.882 142 P CB -0.158 31.554 31.700 0.020 0.000 0.777 143 E N 0.415 120.672 120.200 0.096 0.000 2.533 143 E HA -0.104 4.246 4.350 -0.000 0.000 0.203 143 E C 0.490 177.140 176.600 0.083 0.000 1.101 143 E CA 0.246 56.696 56.400 0.083 0.000 0.894 143 E CB -0.998 28.753 29.700 0.085 0.000 0.843 143 E HN 0.306 nan 8.360 nan 0.000 0.552 144 I N 2.409 123.038 120.570 0.099 0.000 2.692 144 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 144 I C 0.237 176.398 176.117 0.073 0.000 1.191 144 I CA -0.341 61.001 61.300 0.068 0.000 1.128 144 I CB 0.489 38.516 38.000 0.044 0.000 1.585 144 I HN 0.000 nan 8.210 nan 0.000 0.558 145 T N 1.920 116.513 114.554 0.066 0.000 2.600 145 T HA -0.121 4.229 4.350 -0.000 0.000 0.369 145 T C 0.732 175.510 174.700 0.130 0.000 1.055 145 T CA 0.792 62.943 62.100 0.085 0.000 1.051 145 T CB 0.372 69.274 68.868 0.056 0.000 1.106 145 T HN 0.485 nan 8.240 nan 0.000 0.524 146 Y N 0.862 121.163 120.300 0.000 0.000 2.447 146 Y HA 0.085 4.635 4.550 -0.000 0.000 0.286 146 Y C 2.246 178.142 175.900 -0.007 0.000 1.153 146 Y CA 1.182 59.279 58.100 -0.005 0.000 1.241 146 Y CB -0.978 37.480 38.460 -0.003 0.000 1.284 146 Y HN 0.880 nan 8.280 nan 0.000 0.520 147 D N 1.029 121.238 120.400 -0.318 0.000 3.048 147 D HA -0.333 4.307 4.640 -0.000 0.000 0.192 147 D C 0.745 176.795 176.300 -0.417 0.000 1.125 147 D CA 2.079 55.843 54.000 -0.394 0.000 0.878 147 D CB -0.580 40.135 40.800 -0.142 0.000 0.924 147 D HN 0.250 nan 8.370 nan 0.000 0.496 148 M N 0.176 119.623 119.600 -0.256 0.000 2.043 148 M HA 0.408 4.888 4.480 -0.000 0.000 0.322 148 M C -1.363 174.854 176.300 -0.139 0.000 0.962 148 M CA -1.264 53.927 55.300 -0.183 0.000 0.927 148 M CB 2.039 34.576 32.600 -0.104 0.000 1.466 148 M HN 0.318 nan 8.290 nan 0.000 0.412 149 V N 3.399 123.228 119.914 -0.142 0.000 3.161 149 V HA 0.281 4.401 4.120 -0.000 0.000 0.263 149 V C 0.765 176.832 176.094 -0.045 0.000 0.838 149 V CA -0.425 61.841 62.300 -0.057 0.000 1.057 149 V CB 0.144 31.983 31.823 0.027 0.000 0.943 149 V HN 0.856 nan 8.190 nan 0.000 0.500 150 D N 3.051 123.422 120.400 -0.048 0.000 2.242 150 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 150 D C 0.612 176.902 176.300 -0.016 0.000 1.012 150 D CA 2.476 56.455 54.000 -0.036 0.000 0.875 150 D CB 0.437 41.218 40.800 -0.032 0.000 0.922 150 D HN 1.461 nan 8.370 nan 0.000 0.448 151 A N -0.341 122.473 122.820 -0.010 0.000 2.565 151 A HA 0.452 4.772 4.320 -0.000 0.000 0.298 151 A C -0.334 177.246 177.584 -0.007 0.000 1.062 151 A CA -0.530 51.506 52.037 -0.001 0.000 0.723 151 A CB 0.746 19.740 19.000 -0.010 0.000 1.282 151 A HN 0.391 nan 8.150 nan 0.000 0.400 152 L N 1.043 122.267 121.223 0.001 0.000 2.477 152 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 152 L C 0.138 176.987 176.870 -0.035 0.000 1.279 152 L CA 0.511 55.342 54.840 -0.015 0.000 0.825 152 L CB 0.259 42.310 42.059 -0.013 0.000 1.085 152 L HN 0.882 nan 8.230 nan 0.000 0.548 153 R N 0.726 121.194 120.500 -0.052 0.000 2.664 153 R HA 0.484 4.824 4.340 -0.000 0.000 0.260 153 R C -0.445 175.809 176.300 -0.076 0.000 1.062 153 R CA 0.146 56.208 56.100 -0.064 0.000 0.902 153 R CB 1.629 31.887 30.300 -0.071 0.000 1.258 153 R HN 0.889 nan 8.270 nan 0.000 0.465 154 G N 1.228 109.987 108.800 -0.069 0.000 2.695 154 G HA2 0.799 4.759 3.960 -0.000 0.000 0.213 154 G HA3 0.799 4.759 3.960 -0.000 0.000 0.213 154 G C -0.647 174.211 174.900 -0.070 0.000 1.406 154 G CA -0.232 44.828 45.100 -0.066 0.000 1.049 154 G HN 0.660 nan 8.290 nan 0.000 0.573 155 M N -2.009 117.561 119.600 -0.050 0.000 3.019 155 M HA 0.324 4.804 4.480 -0.000 0.000 0.256 155 M C -2.726 173.562 176.300 -0.019 0.000 0.911 155 M CA -0.795 54.482 55.300 -0.039 0.000 0.794 155 M CB 1.413 33.988 32.600 -0.041 0.000 1.643 155 M HN 0.319 nan 8.290 nan 0.000 0.572 156 D N 2.680 123.068 120.400 -0.020 0.000 2.461 156 D HA 0.619 5.259 4.640 -0.000 0.000 0.240 156 D C -0.871 175.426 176.300 -0.005 0.000 1.094 156 D CA -0.183 53.806 54.000 -0.019 0.000 0.868 156 D CB 1.325 42.104 40.800 -0.035 0.000 1.062 156 D HN 0.508 nan 8.370 nan 0.000 0.530 157 I N 1.832 122.419 120.570 0.028 0.000 2.395 157 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 157 I C 0.183 176.322 176.117 0.036 0.000 1.023 157 I CA -0.690 60.643 61.300 0.054 0.000 1.350 157 I CB 1.243 39.332 38.000 0.149 0.000 1.409 157 I HN 0.360 nan 8.210 nan 0.000 0.507 158 A N 6.573 129.403 122.820 0.017 0.000 2.323 158 A HA 0.485 4.805 4.320 -0.000 0.000 0.305 158 A C -0.716 176.882 177.584 0.024 0.000 1.275 158 A CA -0.493 51.550 52.037 0.009 0.000 0.804 158 A CB 1.323 20.311 19.000 -0.020 0.000 1.152 158 A HN 0.512 nan 8.150 nan 0.000 0.487 159 V N 5.157 125.112 119.914 0.068 0.000 2.353 159 V HA 0.364 4.484 4.120 -0.000 0.000 0.264 159 V C -0.356 175.739 176.094 0.002 0.000 1.049 159 V CA -0.106 62.219 62.300 0.042 0.000 0.896 159 V CB 0.867 32.743 31.823 0.089 0.000 1.025 159 V HN 0.583 nan 8.190 nan 0.000 0.475 160 V N 6.902 126.800 119.914 -0.025 0.000 2.408 160 V HA 0.364 4.484 4.120 -0.000 0.000 0.267 160 V C 0.625 176.699 176.094 -0.033 0.000 1.047 160 V CA 0.011 62.299 62.300 -0.020 0.000 0.937 160 V CB 1.282 33.090 31.823 -0.025 0.000 0.999 160 V HN 0.946 nan 8.190 nan 0.000 0.472 161 T N 2.806 117.357 114.554 -0.005 0.000 2.888 161 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 161 T C 1.009 175.714 174.700 0.009 0.000 1.017 161 T CA -0.067 62.027 62.100 -0.010 0.000 1.022 161 T CB 1.513 70.386 68.868 0.008 0.000 1.013 161 T HN 0.855 nan 8.240 nan 0.000 0.465 162 T N -0.012 114.546 114.554 0.006 0.000 3.380 162 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 162 T C 0.540 175.248 174.700 0.013 0.000 1.082 162 T CA -0.473 61.639 62.100 0.021 0.000 0.968 162 T CB -0.512 68.381 68.868 0.042 0.000 1.027 162 T HN 0.630 nan 8.240 nan 0.000 0.575 163 A N 0.450 123.272 122.820 0.003 0.000 2.310 163 A HA 0.558 4.878 4.320 -0.000 0.000 0.299 163 A C 0.966 178.556 177.584 0.010 0.000 1.147 163 A CA -0.719 51.310 52.037 -0.013 0.000 0.818 163 A CB 0.774 19.752 19.000 -0.037 0.000 1.096 163 A HN 0.535 nan 8.150 nan 0.000 0.495 164 E N 0.452 120.658 120.200 0.010 0.000 2.086 164 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 164 E C 0.963 177.574 176.600 0.019 0.000 0.975 164 E CA 1.338 57.751 56.400 0.021 0.000 0.813 164 E CB -0.024 29.693 29.700 0.028 0.000 0.768 164 E HN 0.870 nan 8.360 nan 0.000 0.457 165 T N -0.946 113.608 114.554 0.001 0.000 2.849 165 T HA 0.112 4.462 4.350 -0.000 0.000 0.276 165 T C 0.475 175.161 174.700 -0.024 0.000 0.971 165 T CA -0.717 61.383 62.100 -0.001 0.000 0.949 165 T CB 1.137 70.008 68.868 0.005 0.000 1.093 165 T HN -0.272 nan 8.240 nan 0.000 0.545 166 D N -0.330 120.040 120.400 -0.049 0.000 2.162 166 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 166 D C 2.037 178.164 176.300 -0.288 0.000 0.964 166 D CA 0.810 54.714 54.000 -0.161 0.000 0.847 166 D CB -0.257 40.465 40.800 -0.130 0.000 0.988 166 D HN 0.738 nan 8.370 nan 0.000 0.480 167 E N 0.989 121.107 120.200 -0.138 0.000 2.068 167 E HA -0.250 4.100 4.350 -0.000 0.000 0.207 167 E C 1.927 178.514 176.600 -0.020 0.000 1.032 167 E CA 1.412 57.783 56.400 -0.048 0.000 0.839 167 E CB -0.098 29.685 29.700 0.139 0.000 0.758 167 E HN 0.453 nan 8.360 nan 0.000 0.457 168 E N 0.439 120.594 120.200 -0.074 0.000 2.031 168 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 168 E C 2.166 178.683 176.600 -0.139 0.000 0.994 168 E CA 0.915 57.179 56.400 -0.227 0.000 0.800 168 E CB -0.223 29.287 29.700 -0.317 0.000 0.752 168 E HN 0.253 nan 8.360 nan 0.000 0.447 169 A N 1.892 124.640 122.820 -0.121 0.000 1.917 169 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 169 A C 2.149 179.681 177.584 -0.086 0.000 1.182 169 A CA 1.974 54.004 52.037 -0.012 0.000 0.633 169 A CB -0.499 18.600 19.000 0.164 0.000 0.819 169 A HN 0.035 nan 8.150 nan 0.000 0.448 170 R N 0.303 120.491 120.500 -0.519 0.000 2.075 170 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 170 R C 2.241 178.380 176.300 -0.269 0.000 1.140 170 R CA 2.313 57.995 56.100 -0.696 0.000 0.928 170 R CB -1.437 28.401 30.300 -0.769 0.000 0.834 170 R HN 0.394 nan 8.270 nan 0.000 0.429 171 A N 1.357 124.108 122.820 -0.116 0.000 1.870 171 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 171 A C 2.127 179.736 177.584 0.041 0.000 1.224 171 A CA 2.089 54.150 52.037 0.040 0.000 0.650 171 A CB -1.326 17.817 19.000 0.239 0.000 0.836 171 A HN 0.427 nan 8.150 nan 0.000 0.454 172 L N -0.175 121.065 121.223 0.029 0.000 1.950 172 L HA -0.253 4.087 4.340 -0.000 0.000 0.233 172 L C 2.462 179.344 176.870 0.019 0.000 1.090 172 L CA 2.519 57.389 54.840 0.051 0.000 0.809 172 L CB -0.906 41.157 42.059 0.007 0.000 0.905 172 L HN 0.503 nan 8.230 nan 0.000 0.439 173 L N -0.808 120.350 121.223 -0.107 0.000 2.064 173 L HA -0.320 4.020 4.340 -0.000 0.000 0.216 173 L C 2.603 179.512 176.870 0.064 0.000 1.077 173 L CA 1.993 56.637 54.840 -0.326 0.000 0.766 173 L CB -0.786 40.900 42.059 -0.621 0.000 0.890 173 L HN 0.557 nan 8.230 nan 0.000 0.435 174 E N 0.166 120.420 120.200 0.090 0.000 2.038 174 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 174 E C 2.127 178.855 176.600 0.214 0.000 1.000 174 E CA 1.166 57.679 56.400 0.188 0.000 0.803 174 E CB 0.014 29.721 29.700 0.011 0.000 0.750 174 E HN 0.245 nan 8.360 nan 0.000 0.448 175 L N 0.400 121.720 121.223 0.161 0.000 2.362 175 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 175 L C 1.959 178.951 176.870 0.203 0.000 1.134 175 L CA 1.125 56.064 54.840 0.164 0.000 0.807 175 L CB -0.286 41.865 42.059 0.154 0.000 0.927 175 L HN 0.193 nan 8.230 nan 0.000 0.447 176 L N -1.309 120.073 121.223 0.265 0.000 2.446 176 L HA 0.214 4.554 4.340 -0.000 0.000 0.219 176 L C 1.494 178.539 176.870 0.292 0.000 1.116 176 L CA 0.874 55.899 54.840 0.308 0.000 0.844 176 L CB -0.177 42.119 42.059 0.395 0.000 0.970 176 L HN 0.382 nan 8.230 nan 0.000 0.457 177 G N -1.639 107.353 108.800 0.320 0.000 2.164 177 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.154 177 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.154 177 G C -0.054 174.972 174.900 0.210 0.000 1.014 177 G CA -0.853 44.372 45.100 0.209 0.000 0.683 177 G HN 0.001 nan 8.290 nan 0.000 0.500 178 F N 1.842 121.875 119.950 0.140 0.000 2.502 178 F HA 0.414 4.941 4.527 -0.000 0.000 0.371 178 F C -1.701 174.140 175.800 0.069 0.000 1.083 178 F CA -1.920 56.127 58.000 0.079 0.000 1.174 178 F CB 0.973 40.101 39.000 0.213 0.000 1.096 178 F HN -0.134 nan 8.300 nan 0.000 0.545 179 P HA 0.074 nan 4.420 nan 0.000 0.275 179 P C -0.966 176.253 177.300 -0.136 0.000 1.276 179 P CA 0.195 63.293 63.100 -0.003 0.000 0.782 179 P CB 0.008 31.672 31.700 -0.060 0.000 0.851 180 F N 2.524 122.548 119.950 0.123 0.000 2.375 180 F HA 0.388 4.915 4.527 -0.000 0.000 0.361 180 F C 1.827 177.688 175.800 0.102 0.000 1.117 180 F CA -0.537 57.550 58.000 0.144 0.000 1.037 180 F CB 1.232 40.326 39.000 0.157 0.000 1.192 180 F HN 0.216 nan 8.300 nan 0.000 0.452 181 R N 2.323 122.950 120.500 0.211 0.000 2.133 181 R HA -0.205 4.135 4.340 -0.000 0.000 0.247 181 R C 1.048 177.453 176.300 0.175 0.000 1.151 181 R CA 1.604 57.793 56.100 0.148 0.000 0.971 181 R CB -0.041 30.342 30.300 0.138 0.000 0.866 181 R HN 0.759 nan 8.270 nan 0.000 0.447 182 K N 0.000 120.557 120.400 0.261 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.412 56.287 0.209 0.000 0.838 182 K CB 0.000 32.608 32.500 0.181 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543