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 3oi5_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 0.000 177.306 177.300 0.010 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 L N -0.056 121.162 121.223 -0.008 0.000 3.122 3 L HA 0.381 4.721 4.340 0.000 0.000 0.296 3 L C -1.290 175.543 176.870 -0.062 0.000 1.040 3 L CA 0.801 55.627 54.840 -0.022 0.000 1.164 3 L CB 0.775 42.819 42.059 -0.026 0.000 1.990 3 L HN 0.025 nan 8.230 nan 0.000 0.579 4 D N 1.279 121.635 120.400 -0.073 0.000 2.378 4 D HA 0.279 4.919 4.640 0.000 0.000 0.265 4 D C -0.856 175.388 176.300 -0.092 0.000 1.229 4 D CA -0.222 53.703 54.000 -0.124 0.000 0.914 4 D CB 1.193 41.914 40.800 -0.131 0.000 1.140 4 D HN -0.014 nan 8.370 nan 0.000 0.516 5 V N 1.524 121.389 119.914 -0.082 0.000 2.461 5 V HA 0.313 4.433 4.120 0.000 0.000 0.275 5 V C 1.898 177.974 176.094 -0.031 0.000 1.047 5 V CA -0.429 61.860 62.300 -0.019 0.000 0.955 5 V CB 1.026 32.881 31.823 0.054 0.000 0.988 5 V HN 0.681 nan 8.190 nan 0.000 0.471 6 A N 4.265 127.084 122.820 -0.003 0.000 2.310 6 A HA -0.147 4.173 4.320 0.000 0.000 0.216 6 A C 1.818 179.433 177.584 0.053 0.000 1.197 6 A CA 1.407 53.450 52.037 0.009 0.000 0.690 6 A CB -0.493 18.521 19.000 0.024 0.000 0.779 6 A HN 0.846 nan 8.150 nan 0.000 0.496 7 L N -0.655 120.626 121.223 0.098 0.000 1.993 7 L HA -0.191 4.149 4.340 0.000 0.000 0.206 7 L C 2.708 179.606 176.870 0.046 0.000 1.074 7 L CA 2.114 57.110 54.840 0.261 0.000 0.746 7 L CB -0.448 41.950 42.059 0.565 0.000 0.896 7 L HN 0.624 nan 8.230 nan 0.000 0.435 8 K N 0.302 120.299 120.400 -0.671 0.000 2.020 8 K HA -0.299 4.021 4.320 0.000 0.000 0.212 8 K C 2.273 178.782 176.600 -0.152 0.000 1.050 8 K CA 1.856 57.465 56.287 -1.131 0.000 0.929 8 K CB -0.366 31.385 32.500 -1.248 0.000 0.714 8 K HN 0.144 nan 8.250 nan 0.000 0.443 9 R N 0.949 121.368 120.500 -0.135 0.000 2.105 9 R HA -0.124 4.216 4.340 0.000 0.000 0.239 9 R C 1.626 177.964 176.300 0.064 0.000 1.135 9 R CA 1.908 57.984 56.100 -0.040 0.000 0.967 9 R CB -0.011 30.255 30.300 -0.058 0.000 0.861 9 R HN 0.271 nan 8.270 nan 0.000 0.442 10 K N -0.913 119.546 120.400 0.098 0.000 2.393 10 K HA -0.081 4.239 4.320 0.000 0.000 0.193 10 K C 1.279 177.986 176.600 0.178 0.000 1.026 10 K CA 0.233 56.592 56.287 0.121 0.000 1.064 10 K CB 0.168 32.737 32.500 0.115 0.000 0.833 10 K HN 0.251 nan 8.250 nan 0.000 0.521 11 Y N -0.533 119.834 120.300 0.111 0.000 2.546 11 Y HA -0.056 4.494 4.550 0.000 0.000 0.287 11 Y C 0.762 176.632 175.900 -0.050 0.000 1.158 11 Y CA 0.915 59.081 58.100 0.111 0.000 1.307 11 Y CB 0.248 38.879 38.460 0.286 0.000 1.036 11 Y HN -0.031 nan 8.280 nan 0.000 0.532 12 Y N -0.069 120.132 120.300 -0.165 0.000 2.594 12 Y HA 0.090 4.640 4.550 0.000 0.000 0.283 12 Y C 2.040 177.848 175.900 -0.152 0.000 1.140 12 Y CA 0.789 58.746 58.100 -0.238 0.000 1.261 12 Y CB -0.198 38.178 38.460 -0.141 0.000 1.358 12 Y HN 0.239 nan 8.280 nan 0.000 0.513 13 E N -0.040 120.210 120.200 0.084 0.000 2.474 13 E HA 0.046 4.396 4.350 0.000 0.000 0.195 13 E C 0.882 177.492 176.600 0.016 0.000 1.039 13 E CA 0.575 56.994 56.400 0.031 0.000 0.881 13 E CB 0.372 30.086 29.700 0.024 0.000 0.970 13 E HN 0.477 nan 8.360 nan 0.000 0.486 14 E N -0.422 119.788 120.200 0.017 0.000 2.653 14 E HA 0.085 4.435 4.350 0.000 0.000 0.218 14 E C 1.019 177.629 176.600 0.017 0.000 0.911 14 E CA 0.137 56.551 56.400 0.024 0.000 1.355 14 E CB 1.260 30.988 29.700 0.047 0.000 1.314 14 E HN 0.127 nan 8.360 nan 0.000 0.686 15 V N 0.567 120.468 119.914 -0.023 0.000 2.908 15 V HA 0.060 4.180 4.120 0.000 0.000 0.240 15 V C 2.075 178.087 176.094 -0.136 0.000 1.117 15 V CA 0.314 62.587 62.300 -0.044 0.000 1.133 15 V CB -0.028 31.794 31.823 -0.002 0.000 0.857 15 V HN 0.063 nan 8.190 nan 0.000 0.478 16 R N 1.230 121.569 120.500 -0.268 0.000 2.083 16 R HA -0.078 4.262 4.340 0.000 0.000 0.237 16 R C -0.498 175.706 176.300 -0.161 0.000 1.137 16 R CA 1.745 57.660 56.100 -0.310 0.000 0.951 16 R CB -2.016 28.042 30.300 -0.403 0.000 0.851 16 R HN 0.455 nan 8.270 nan 0.000 0.434 17 P HA -0.005 nan 4.420 nan 0.000 0.258 17 P C 0.097 177.396 177.300 -0.002 0.000 1.319 17 P CA 0.963 64.038 63.100 -0.041 0.000 0.785 17 P CB 0.081 31.764 31.700 -0.029 0.000 1.252 18 E N -1.218 118.991 120.200 0.015 0.000 2.676 18 E HA 0.174 4.524 4.350 0.000 0.000 0.225 18 E C 1.339 178.064 176.600 0.209 0.000 0.944 18 E CA 0.066 56.521 56.400 0.092 0.000 1.156 18 E CB -0.231 29.519 29.700 0.084 0.000 1.117 18 E HN 0.040 nan 8.360 nan 0.000 0.523 19 L N -0.022 121.247 121.223 0.078 0.000 2.269 19 L HA 0.216 4.556 4.340 0.000 0.000 0.200 19 L C 1.936 178.867 176.870 0.101 0.000 1.069 19 L CA 0.552 55.407 54.840 0.025 0.000 0.804 19 L CB -0.136 41.790 42.059 -0.222 0.000 0.987 19 L HN 0.152 nan 8.230 nan 0.000 0.468 20 I N -0.344 120.192 120.570 -0.056 0.000 2.141 20 I HA -0.219 3.951 4.170 0.000 0.000 0.236 20 I C 2.724 179.009 176.117 0.279 0.000 1.071 20 I CA 1.023 62.376 61.300 0.090 0.000 1.345 20 I CB -0.674 37.310 38.000 -0.026 0.000 1.066 20 I HN 0.226 nan 8.210 nan 0.000 0.406 21 R N 1.419 121.995 120.500 0.128 0.000 2.159 21 R HA -0.266 4.074 4.340 0.000 0.000 0.252 21 R C 2.480 178.789 176.300 0.014 0.000 1.144 21 R CA 2.099 58.239 56.100 0.066 0.000 0.961 21 R CB -0.382 29.933 30.300 0.025 0.000 0.877 21 R HN 0.234 nan 8.270 nan 0.000 0.444 22 R N -0.837 119.653 120.500 -0.016 0.000 2.254 22 R HA 0.023 4.363 4.340 0.000 0.000 0.195 22 R C 0.895 176.747 176.300 -0.748 0.000 0.957 22 R CA 0.832 56.655 56.100 -0.461 0.000 1.024 22 R CB 0.240 30.101 30.300 -0.732 0.000 0.952 22 R HN 0.333 nan 8.270 nan 0.000 0.484 23 F N -1.526 118.486 119.950 0.103 0.000 2.729 23 F HA 0.385 4.912 4.527 0.000 0.000 0.304 23 F C 0.729 176.454 175.800 -0.125 0.000 1.008 23 F CA 0.357 58.382 58.000 0.041 0.000 1.188 23 F CB 0.444 39.512 39.000 0.113 0.000 0.980 23 F HN 0.028 nan 8.300 nan 0.000 0.627 24 G N 0.560 109.436 108.800 0.126 0.000 3.444 24 G HA2 0.011 3.971 3.960 0.000 0.000 0.685 24 G HA3 0.011 3.971 3.960 0.000 0.000 0.685 24 G C -1.309 173.321 174.900 -0.451 0.000 1.145 24 G CA -0.983 44.075 45.100 -0.068 0.000 0.973 24 G HN 0.174 nan 8.290 nan 0.000 0.525 25 Y N 0.444 120.768 120.300 0.040 0.000 3.059 25 Y HA 0.752 5.302 4.550 0.000 0.000 0.301 25 Y C 0.999 176.918 175.900 0.032 0.000 1.677 25 Y CA -0.701 57.421 58.100 0.037 0.000 1.079 25 Y CB 0.793 39.275 38.460 0.037 0.000 1.534 25 Y HN 0.418 nan 8.280 nan 0.000 0.473 26 Q N -0.702 119.243 119.800 0.241 0.000 2.378 26 Q HA 0.183 4.523 4.340 0.000 0.000 0.184 26 Q C -0.802 175.278 176.000 0.134 0.000 0.715 26 Q CA 0.181 56.069 55.803 0.142 0.000 0.903 26 Q CB 0.486 29.284 28.738 0.100 0.000 1.266 26 Q HN 0.576 nan 8.270 nan 0.000 0.415 27 N N 0.823 119.620 118.700 0.162 0.000 2.430 27 N HA 0.220 4.960 4.740 0.000 0.000 0.298 27 N C 1.106 176.726 175.510 0.184 0.000 1.130 27 N CA 0.013 53.168 53.050 0.176 0.000 0.894 27 N CB 2.586 41.188 38.487 0.193 0.000 1.209 27 N HN -0.170 nan 8.380 nan 0.000 0.503 28 V N 0.335 120.376 119.914 0.212 0.000 2.594 28 V HA -0.157 3.963 4.120 0.000 0.000 0.253 28 V C 0.616 176.627 176.094 -0.139 0.000 1.069 28 V CA 1.545 63.821 62.300 -0.040 0.000 1.082 28 V CB -0.506 31.184 31.823 -0.223 0.000 0.680 28 V HN 0.741 nan 8.190 nan 0.000 0.469 29 W N -0.869 120.449 121.300 0.029 0.000 2.702 29 W HA 0.375 5.035 4.660 0.000 0.000 0.369 29 W C 1.602 178.150 176.519 0.048 0.000 0.987 29 W CA -0.917 56.449 57.345 0.035 0.000 1.702 29 W CB -0.644 28.843 29.460 0.045 0.000 1.138 29 W HN 0.212 nan 8.180 nan 0.000 0.552 30 E N 1.268 121.641 120.200 0.288 0.000 2.510 30 E HA -0.045 4.305 4.350 0.000 0.000 0.202 30 E C -0.074 176.670 176.600 0.239 0.000 1.072 30 E CA 0.414 56.963 56.400 0.249 0.000 0.883 30 E CB 0.190 30.055 29.700 0.274 0.000 0.818 30 E HN -0.050 nan 8.360 nan 0.000 0.548 31 V N 3.072 123.056 119.914 0.116 0.000 2.546 31 V HA 0.132 4.252 4.120 0.000 0.000 0.284 31 V C -1.849 174.271 176.094 0.044 0.000 1.050 31 V CA -1.421 60.852 62.300 -0.044 0.000 0.981 31 V CB 1.380 33.107 31.823 -0.160 0.000 0.990 31 V HN 0.174 nan 8.190 nan 0.000 0.474 32 P HA 0.015 nan 4.420 nan 0.000 0.246 32 P C -0.194 177.125 177.300 0.031 0.000 1.675 32 P CA -0.206 62.913 63.100 0.031 0.000 0.908 32 P CB -0.527 31.171 31.700 -0.004 0.000 1.890 33 R N 0.880 121.418 120.500 0.062 0.000 2.404 33 R HA 0.256 4.596 4.340 0.000 0.000 0.315 33 R C 0.743 177.090 176.300 0.078 0.000 1.032 33 R CA -0.788 55.381 56.100 0.115 0.000 0.992 33 R CB 0.132 30.506 30.300 0.123 0.000 0.959 33 R HN 0.146 nan 8.270 nan 0.000 0.428 34 L N 2.841 124.075 121.223 0.017 0.000 2.476 34 L HA 0.073 4.413 4.340 0.000 0.000 0.255 34 L C 0.660 177.501 176.870 -0.050 0.000 1.218 34 L CA 0.745 55.547 54.840 -0.063 0.000 0.819 34 L CB 0.917 42.858 42.059 -0.197 0.000 1.119 34 L HN 1.087 nan 8.230 nan 0.000 0.485 35 E N 1.324 121.492 120.200 -0.053 0.000 2.370 35 E HA 0.020 4.370 4.350 0.000 0.000 0.195 35 E C -0.555 176.032 176.600 -0.022 0.000 1.001 35 E CA -0.047 56.347 56.400 -0.011 0.000 1.531 35 E CB 0.242 29.975 29.700 0.055 0.000 2.982 35 E HN 0.593 nan 8.360 nan 0.000 1.057 36 K N 2.112 122.497 120.400 -0.025 0.000 2.705 36 K HA 0.438 4.758 4.320 0.000 0.000 0.238 36 K C -1.253 175.340 176.600 -0.012 0.000 0.996 36 K CA -0.506 55.772 56.287 -0.015 0.000 1.007 36 K CB 1.786 34.287 32.500 0.001 0.000 1.206 36 K HN -0.074 nan 8.250 nan 0.000 0.488 37 V N 3.816 123.721 119.914 -0.015 0.000 2.614 37 V HA 0.140 4.260 4.120 0.000 0.000 0.291 37 V C 0.321 176.403 176.094 -0.021 0.000 1.049 37 V CA -0.402 61.907 62.300 0.014 0.000 1.038 37 V CB 1.507 33.374 31.823 0.073 0.000 0.980 37 V HN 0.537 nan 8.190 nan 0.000 0.481 38 V N 6.179 126.085 119.914 -0.014 0.000 2.727 38 V HA 0.284 4.404 4.120 0.000 0.000 0.336 38 V C 0.364 176.430 176.094 -0.046 0.000 1.228 38 V CA -0.281 61.996 62.300 -0.037 0.000 1.270 38 V CB 0.235 32.045 31.823 -0.022 0.000 1.486 38 V HN 0.817 nan 8.190 nan 0.000 0.638 39 I N 1.800 122.328 120.570 -0.069 0.000 2.989 39 I HA -0.038 4.132 4.170 0.000 0.000 0.311 39 I C 0.062 176.135 176.117 -0.073 0.000 1.221 39 I CA 1.330 62.588 61.300 -0.070 0.000 1.449 39 I CB 0.190 38.097 38.000 -0.154 0.000 1.325 39 I HN 0.642 nan 8.210 nan 0.000 0.557 40 N N 5.784 124.458 118.700 -0.044 0.000 2.416 40 N HA 0.379 5.119 4.740 0.000 0.000 0.276 40 N C -1.665 173.828 175.510 -0.028 0.000 1.261 40 N CA -0.622 52.404 53.050 -0.040 0.000 0.790 40 N CB 2.378 40.846 38.487 -0.032 0.000 1.554 40 N HN 0.854 nan 8.380 nan 0.000 0.481 41 Q N -0.250 119.534 119.800 -0.027 0.000 3.156 41 Q HA 0.634 4.974 4.340 0.000 0.000 0.301 41 Q C -0.200 175.791 176.000 -0.015 0.000 1.026 41 Q CA -0.538 55.255 55.803 -0.017 0.000 0.827 41 Q CB 1.689 30.418 28.738 -0.016 0.000 1.490 41 Q HN 0.773 nan 8.270 nan 0.000 0.492 42 G N -1.063 107.731 108.800 -0.010 0.000 3.163 42 G HA2 0.108 4.068 3.960 0.000 0.000 0.152 42 G HA3 0.108 4.068 3.960 0.000 0.000 0.152 42 G C 0.431 175.331 174.900 -0.001 0.000 1.379 42 G CA 0.391 45.486 45.100 -0.008 0.000 0.789 42 G HN 0.440 nan 8.290 nan 0.000 0.960 43 L N -0.057 121.167 121.223 0.001 0.000 3.449 43 L HA -0.300 4.040 4.340 0.000 0.000 0.077 43 L C 2.251 179.131 176.870 0.017 0.000 4.433 43 L CA 2.953 57.798 54.840 0.008 0.000 0.491 43 L CB -1.896 40.168 42.059 0.009 0.000 3.547 43 L HN 1.578 nan 8.230 nan 0.000 0.760 44 G N -0.420 108.395 108.800 0.025 0.000 2.797 44 G HA2 -0.066 3.894 3.960 0.000 0.000 0.195 44 G HA3 -0.066 3.894 3.960 0.000 0.000 0.195 44 G C -0.028 174.919 174.900 0.078 0.000 1.026 44 G CA 0.980 46.108 45.100 0.048 0.000 0.759 44 G HN 1.073 nan 8.290 nan 0.000 0.475 45 E N -0.417 119.815 120.200 0.055 0.000 2.389 45 E HA 0.608 4.958 4.350 0.000 0.000 0.281 45 E C -0.734 175.882 176.600 0.027 0.000 1.072 45 E CA 0.015 56.445 56.400 0.051 0.000 0.845 45 E CB 0.833 30.573 29.700 0.065 0.000 1.239 45 E HN 1.215 nan 8.360 nan 0.000 0.434 46 A N 2.722 125.554 122.820 0.019 0.000 2.631 46 A HA 0.287 4.607 4.320 0.000 0.000 0.294 46 A C 0.527 178.114 177.584 0.005 0.000 1.156 46 A CA -0.314 51.729 52.037 0.009 0.000 0.963 46 A CB 0.002 19.005 19.000 0.005 0.000 1.202 46 A HN 0.443 nan 8.150 nan 0.000 0.523 47 K N 0.545 120.948 120.400 0.006 0.000 3.065 47 K HA 0.143 4.463 4.320 0.000 0.000 0.355 47 K C 0.152 176.746 176.600 -0.009 0.000 1.026 47 K CA 0.047 56.330 56.287 -0.005 0.000 1.177 47 K CB 0.012 32.505 32.500 -0.013 0.000 1.076 47 K HN 0.476 nan 8.250 nan 0.000 0.456 48 E N 0.941 121.131 120.200 -0.017 0.000 2.392 48 E HA -0.038 4.312 4.350 0.000 0.000 0.259 48 E C -0.711 175.883 176.600 -0.011 0.000 1.108 48 E CA 0.357 56.747 56.400 -0.016 0.000 0.916 48 E CB 0.525 30.211 29.700 -0.024 0.000 0.989 48 E HN 0.499 nan 8.360 nan 0.000 0.432 49 D N 0.199 120.593 120.400 -0.010 0.000 3.114 49 D HA -0.142 4.498 4.640 0.000 0.000 0.211 49 D C -0.506 175.790 176.300 -0.006 0.000 1.065 49 D CA 0.694 54.689 54.000 -0.008 0.000 0.886 49 D CB -1.039 39.758 40.800 -0.006 0.000 1.075 49 D HN 0.678 nan 8.370 nan 0.000 0.445 50 A N 0.073 122.889 122.820 -0.007 0.000 2.846 50 A HA -0.267 4.053 4.320 0.000 0.000 0.287 50 A C 0.360 177.941 177.584 -0.005 0.000 1.469 50 A CA 1.148 53.182 52.037 -0.006 0.000 0.757 50 A CB -0.937 18.059 19.000 -0.006 0.000 1.033 50 A HN 0.317 nan 8.150 nan 0.000 0.516 51 R N 0.516 121.013 120.500 -0.004 0.000 2.893 51 R HA 0.225 4.565 4.340 0.000 0.000 0.243 51 R C 1.358 177.656 176.300 -0.003 0.000 1.481 51 R CA -0.202 55.896 56.100 -0.003 0.000 1.250 51 R CB -0.212 30.088 30.300 0.001 0.000 1.213 51 R HN 0.598 nan 8.270 nan 0.000 0.609 52 I N 1.030 121.597 120.570 -0.005 0.000 2.163 52 I HA -0.191 3.979 4.170 0.000 0.000 0.240 52 I C 1.367 177.481 176.117 -0.005 0.000 1.081 52 I CA 0.473 61.770 61.300 -0.005 0.000 1.353 52 I CB -0.513 37.482 38.000 -0.007 0.000 1.054 52 I HN 0.408 nan 8.210 nan 0.000 0.407 53 L N 1.681 122.901 121.223 -0.005 0.000 3.677 53 L HA -0.210 4.130 4.340 0.000 0.000 0.464 53 L C 0.973 177.838 176.870 -0.009 0.000 1.278 53 L CA 0.640 55.476 54.840 -0.005 0.000 0.806 53 L CB -1.197 40.861 42.059 -0.001 0.000 1.610 53 L HN 0.475 nan 8.230 nan 0.000 0.867 54 E N -0.918 119.276 120.200 -0.010 0.000 2.489 54 E HA 0.053 4.403 4.350 0.000 0.000 0.204 54 E C 1.633 178.224 176.600 -0.015 0.000 1.006 54 E CA -0.250 56.142 56.400 -0.013 0.000 0.936 54 E CB 0.524 30.217 29.700 -0.013 0.000 1.002 54 E HN 0.356 nan 8.360 nan 0.000 0.488 55 K N 0.943 121.335 120.400 -0.013 0.000 2.432 55 K HA 0.105 4.425 4.320 0.000 0.000 0.196 55 K C 1.477 178.068 176.600 -0.015 0.000 1.038 55 K CA 0.537 56.815 56.287 -0.014 0.000 0.986 55 K CB 0.281 32.773 32.500 -0.015 0.000 0.782 55 K HN 0.031 nan 8.250 nan 0.000 0.485 56 A N 0.095 122.907 122.820 -0.013 0.000 2.095 56 A HA 0.205 4.525 4.320 0.000 0.000 0.212 56 A C 2.089 179.660 177.584 -0.020 0.000 1.162 56 A CA 0.968 52.997 52.037 -0.013 0.000 0.753 56 A CB -0.078 18.917 19.000 -0.008 0.000 0.840 56 A HN 0.263 nan 8.150 nan 0.000 0.468 57 A N 0.969 123.776 122.820 -0.022 0.000 1.826 57 A HA -0.124 4.196 4.320 0.000 0.000 0.214 57 A C 2.175 179.739 177.584 -0.035 0.000 1.212 57 A CA 1.802 53.822 52.037 -0.029 0.000 0.605 57 A CB -0.932 18.053 19.000 -0.025 0.000 0.861 57 A HN 0.615 nan 8.150 nan 0.000 0.447 58 Q N -0.175 119.608 119.800 -0.028 0.000 2.112 58 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 58 Q C 1.647 177.628 176.000 -0.030 0.000 0.987 58 Q CA 2.169 57.955 55.803 -0.028 0.000 0.858 58 Q CB -0.580 28.145 28.738 -0.021 0.000 0.905 58 Q HN 0.729 nan 8.270 nan 0.000 0.420 59 E N -0.139 120.047 120.200 -0.025 0.000 2.409 59 E HA -0.107 4.243 4.350 0.000 0.000 0.198 59 E C 1.627 178.206 176.600 -0.034 0.000 1.024 59 E CA 0.571 56.959 56.400 -0.019 0.000 0.861 59 E CB -0.036 29.659 29.700 -0.008 0.000 0.788 59 E HN 0.498 nan 8.360 nan 0.000 0.521 60 L N 0.052 121.245 121.223 -0.051 0.000 2.131 60 L HA 0.057 4.397 4.340 0.000 0.000 0.206 60 L C 1.883 178.687 176.870 -0.110 0.000 1.087 60 L CA 1.703 56.491 54.840 -0.087 0.000 0.767 60 L CB -0.845 41.163 42.059 -0.085 0.000 0.917 60 L HN 0.061 nan 8.230 nan 0.000 0.441 61 A N -0.498 122.273 122.820 -0.083 0.000 2.258 61 A HA 0.017 4.337 4.320 0.000 0.000 0.206 61 A C 1.985 179.531 177.584 -0.063 0.000 1.222 61 A CA 0.546 52.535 52.037 -0.080 0.000 0.822 61 A CB -0.434 18.530 19.000 -0.059 0.000 0.804 61 A HN 0.552 nan 8.150 nan 0.000 0.483 62 L N -1.344 119.843 121.223 -0.060 0.000 2.717 62 L HA 0.219 4.559 4.340 0.000 0.000 0.239 62 L C 1.797 178.643 176.870 -0.040 0.000 1.086 62 L CA 0.402 55.222 54.840 -0.034 0.000 0.897 62 L CB 0.359 42.411 42.059 -0.013 0.000 1.214 62 L HN 0.561 nan 8.230 nan 0.000 0.508 63 I N -5.502 115.007 120.570 -0.100 0.000 3.939 63 I HA 0.124 4.294 4.170 0.000 0.000 0.313 63 I C 1.810 177.824 176.117 -0.172 0.000 1.274 63 I CA 0.664 61.851 61.300 -0.187 0.000 1.301 63 I CB 0.016 37.758 38.000 -0.431 0.000 1.105 63 I HN -0.136 nan 8.210 nan 0.000 0.427 64 T N -0.466 113.960 114.554 -0.214 0.000 2.914 64 T HA 0.541 4.891 4.350 0.000 0.000 0.240 64 T C 1.371 175.931 174.700 -0.232 0.000 1.025 64 T CA 1.589 63.462 62.100 -0.378 0.000 1.198 64 T CB -0.347 68.237 68.868 -0.473 0.000 0.892 64 T HN 0.639 nan 8.240 nan 0.000 0.417 65 G N 0.312 109.015 108.800 -0.162 0.000 3.432 65 G HA2 -0.051 3.909 3.960 0.000 0.000 0.188 65 G HA3 -0.051 3.909 3.960 0.000 0.000 0.188 65 G C -0.199 174.646 174.900 -0.092 0.000 2.301 65 G CA -0.105 44.939 45.100 -0.092 0.000 1.337 65 G HN 0.605 nan 8.290 nan 0.000 0.406 66 Q N 1.699 121.427 119.800 -0.120 0.000 2.394 66 Q HA 0.571 4.911 4.340 0.000 0.000 0.248 66 Q C -0.217 175.726 176.000 -0.094 0.000 0.992 66 Q CA 0.109 55.856 55.803 -0.093 0.000 0.888 66 Q CB 0.696 29.377 28.738 -0.095 0.000 1.257 66 Q HN 0.515 nan 8.270 nan 0.000 0.462 67 K N 2.878 123.238 120.400 -0.067 0.000 2.297 67 K HA 0.340 4.660 4.320 0.000 0.000 0.286 67 K C -2.367 174.197 176.600 -0.060 0.000 1.053 67 K CA -1.593 54.659 56.287 -0.059 0.000 0.940 67 K CB -0.078 32.397 32.500 -0.041 0.000 1.019 67 K HN 0.322 nan 8.250 nan 0.000 0.475 68 P HA -0.003 nan 4.420 nan 0.000 0.264 68 P C -0.705 176.569 177.300 -0.044 0.000 1.193 68 P CA -0.194 62.871 63.100 -0.059 0.000 0.763 68 P CB 0.876 32.543 31.700 -0.055 0.000 0.810 69 A N 3.367 126.162 122.820 -0.042 0.000 2.287 69 A HA 0.397 4.717 4.320 0.000 0.000 0.273 69 A C 0.000 177.567 177.584 -0.028 0.000 1.091 69 A CA -0.590 51.428 52.037 -0.031 0.000 0.817 69 A CB 0.500 19.482 19.000 -0.029 0.000 1.069 69 A HN 0.374 nan 8.150 nan 0.000 0.492 70 V N 2.348 122.250 119.914 -0.021 0.000 2.247 70 V HA 0.181 4.301 4.120 0.000 0.000 0.262 70 V C 0.472 176.557 176.094 -0.015 0.000 1.096 70 V CA -0.390 61.900 62.300 -0.018 0.000 0.895 70 V CB -0.192 31.622 31.823 -0.014 0.000 1.141 70 V HN 0.903 nan 8.190 nan 0.000 0.478 71 T N 5.754 120.298 114.554 -0.016 0.000 2.946 71 T HA 0.158 4.508 4.350 0.000 0.000 0.312 71 T C 0.755 175.450 174.700 -0.008 0.000 1.066 71 T CA 0.226 62.318 62.100 -0.013 0.000 1.138 71 T CB 0.664 69.524 68.868 -0.014 0.000 1.014 71 T HN 0.497 nan 8.240 nan 0.000 0.544 72 R N 0.864 121.361 120.500 -0.006 0.000 2.751 72 R HA 0.808 5.148 4.340 0.000 0.000 0.217 72 R C -0.427 175.873 176.300 -0.000 0.000 1.436 72 R CA -0.882 55.216 56.100 -0.003 0.000 1.006 72 R CB 0.432 30.730 30.300 -0.003 0.000 2.065 72 R HN 0.637 nan 8.270 nan 0.000 0.525 73 A N 0.718 123.539 122.820 0.001 0.000 2.385 73 A HA 0.381 4.702 4.320 0.000 0.000 0.290 73 A C 0.081 177.668 177.584 0.004 0.000 1.094 73 A CA -0.596 51.443 52.037 0.004 0.000 0.729 73 A CB 1.259 20.264 19.000 0.008 0.000 1.194 73 A HN 0.557 nan 8.150 nan 0.000 0.442 74 K N 1.404 121.806 120.400 0.003 0.000 2.021 74 K HA 0.024 4.344 4.320 0.000 0.000 0.205 74 K C 0.773 177.376 176.600 0.004 0.000 1.047 74 K CA 1.194 57.482 56.287 0.002 0.000 0.943 74 K CB 0.025 32.526 32.500 0.001 0.000 0.725 74 K HN 0.668 nan 8.250 nan 0.000 0.439 75 K N 0.050 120.454 120.400 0.006 0.000 2.092 75 K HA 0.300 4.620 4.320 0.000 0.000 0.256 75 K C -0.575 176.031 176.600 0.010 0.000 1.041 75 K CA -0.660 55.631 56.287 0.007 0.000 1.070 75 K CB 1.573 34.077 32.500 0.007 0.000 1.707 75 K HN 0.001 nan 8.250 nan 0.000 0.750 76 S N 0.707 116.415 115.700 0.012 0.000 2.652 76 S HA 0.397 4.867 4.470 0.000 0.000 0.252 76 S C -0.325 174.288 174.600 0.021 0.000 1.219 76 S CA -0.759 57.450 58.200 0.016 0.000 1.151 76 S CB -0.280 62.926 63.200 0.011 0.000 1.080 76 S HN 0.437 nan 8.310 nan 0.000 0.481 77 I N 3.745 124.334 120.570 0.031 0.000 2.460 77 I HA 0.022 4.192 4.170 0.000 0.000 0.297 77 I C 1.946 178.091 176.117 0.046 0.000 1.139 77 I CA -0.271 61.054 61.300 0.043 0.000 1.340 77 I CB 0.221 38.258 38.000 0.062 0.000 1.444 77 I HN 0.912 nan 8.210 nan 0.000 0.557 78 S N 6.021 121.741 115.700 0.034 0.000 2.401 78 S HA -0.313 4.157 4.470 0.000 0.000 0.236 78 S C 1.657 176.281 174.600 0.041 0.000 1.058 78 S CA 2.545 60.762 58.200 0.029 0.000 1.151 78 S CB -0.170 63.044 63.200 0.023 0.000 1.049 78 S HN 0.766 nan 8.310 nan 0.000 0.432 79 N N 1.144 119.881 118.700 0.063 0.000 2.018 79 N HA -0.124 4.616 4.740 0.000 0.000 0.197 79 N C 0.646 176.231 175.510 0.125 0.000 1.071 79 N CA 1.707 54.814 53.050 0.096 0.000 0.887 79 N CB -1.016 37.545 38.487 0.122 0.000 1.077 79 N HN 0.530 nan 8.380 nan 0.000 0.469 80 F N 2.407 122.356 119.950 -0.002 0.000 2.659 80 F HA 0.114 4.641 4.527 0.000 0.000 0.360 80 F C 0.635 176.433 175.800 -0.002 0.000 1.218 80 F CA -0.164 57.835 58.000 -0.002 0.000 1.317 80 F CB -0.594 38.404 39.000 -0.002 0.000 1.697 80 F HN 0.093 nan 8.300 nan 0.000 0.637 81 K N 0.357 120.716 120.400 -0.067 0.000 1.860 81 K HA -0.289 4.031 4.320 0.000 0.000 0.320 81 K C -0.071 176.529 176.600 -0.000 0.000 1.716 81 K CA 0.683 56.927 56.287 -0.072 0.000 0.609 81 K CB -0.959 31.456 32.500 -0.141 0.000 0.915 81 K HN 0.274 nan 8.250 nan 0.000 0.766 82 L N 1.868 123.091 121.223 0.000 0.000 4.111 82 L HA -0.278 4.062 4.340 0.000 0.000 0.508 82 L C 0.583 177.466 176.870 0.022 0.000 1.131 82 L CA 0.958 55.806 54.840 0.013 0.000 0.614 82 L CB -0.562 41.511 42.059 0.024 0.000 0.820 82 L HN 0.484 nan 8.230 nan 0.000 0.967 83 R N 1.606 122.114 120.500 0.013 0.000 2.929 83 R HA 0.622 4.962 4.340 0.000 0.000 0.259 83 R C 0.185 176.490 176.300 0.009 0.000 1.141 83 R CA -1.001 55.107 56.100 0.014 0.000 0.991 83 R CB 0.142 30.449 30.300 0.012 0.000 1.287 83 R HN 0.309 nan 8.270 nan 0.000 0.450 84 K N -1.503 118.902 120.400 0.008 0.000 8.623 84 K HA -0.228 4.092 4.320 0.000 0.000 0.494 84 K C 0.671 177.274 176.600 0.005 0.000 0.366 84 K CA 2.382 58.672 56.287 0.005 0.000 1.954 84 K CB -1.674 30.827 32.500 0.003 0.000 0.699 84 K HN 0.907 nan 8.250 nan 0.000 0.968 85 G N -3.720 105.083 108.800 0.005 0.000 2.726 85 G HA2 0.539 4.499 3.960 0.000 0.000 0.198 85 G HA3 0.539 4.499 3.960 0.000 0.000 0.198 85 G C -0.058 174.844 174.900 0.004 0.000 1.195 85 G CA 0.066 45.168 45.100 0.004 0.000 0.951 85 G HN 0.183 nan 8.290 nan 0.000 0.532 86 M N -0.556 119.046 119.600 0.002 0.000 7.319 86 M HA -0.247 4.233 4.480 0.000 0.000 0.297 86 M C -1.160 175.143 176.300 0.005 0.000 0.480 86 M CA 1.804 57.105 55.300 0.002 0.000 1.311 86 M CB -3.206 29.395 32.600 0.002 0.000 0.421 86 M HN 0.504 nan 8.290 nan 0.000 0.598 87 P HA -0.135 nan 4.420 nan 0.000 0.296 87 P C -0.555 176.749 177.300 0.007 0.000 1.914 87 P CA 1.452 64.559 63.100 0.011 0.000 1.724 87 P CB 0.049 31.761 31.700 0.020 0.000 0.309 88 I N -2.759 117.816 120.570 0.009 0.000 2.918 88 I HA 0.489 4.659 4.170 0.000 0.000 0.301 88 I C 0.611 176.728 176.117 0.001 0.000 1.312 88 I CA 0.071 61.373 61.300 0.002 0.000 1.007 88 I CB 2.396 40.396 38.000 0.001 0.000 1.281 88 I HN 0.491 nan 8.210 nan 0.000 0.440 89 G N 3.864 112.660 108.800 -0.006 0.000 4.399 89 G HA2 0.245 4.205 3.960 0.000 0.000 0.268 89 G HA3 0.245 4.205 3.960 0.000 0.000 0.268 89 G C -0.315 174.576 174.900 -0.016 0.000 1.038 89 G CA -0.208 44.886 45.100 -0.009 0.000 0.811 89 G HN 0.335 nan 8.290 nan 0.000 0.408 90 L N 1.295 122.507 121.223 -0.017 0.000 4.641 90 L HA -0.170 4.170 4.340 0.000 0.000 0.577 90 L C 0.482 177.332 176.870 -0.034 0.000 0.940 90 L CA 0.768 55.593 54.840 -0.026 0.000 0.481 90 L CB -0.291 41.752 42.059 -0.027 0.000 0.426 90 L HN 0.412 nan 8.230 nan 0.000 1.153 91 R N 3.617 124.095 120.500 -0.037 0.000 2.574 91 R HA 0.808 5.148 4.340 0.000 0.000 0.288 91 R C -1.457 174.810 176.300 -0.054 0.000 1.004 91 R CA -0.467 55.607 56.100 -0.044 0.000 0.895 91 R CB 1.910 32.190 30.300 -0.033 0.000 1.191 91 R HN 0.374 nan 8.270 nan 0.000 0.444 92 V N 2.060 121.931 119.914 -0.073 0.000 3.105 92 V HA 0.738 4.858 4.120 0.000 0.000 0.311 92 V C -1.220 174.820 176.094 -0.090 0.000 1.282 92 V CA -0.355 61.894 62.300 -0.086 0.000 1.065 92 V CB 2.766 34.519 31.823 -0.117 0.000 1.136 92 V HN 0.939 nan 8.190 nan 0.000 0.469 93 T N 3.018 117.512 114.554 -0.100 0.000 3.705 93 T HA 0.368 4.718 4.350 0.000 0.000 0.342 93 T C -1.126 173.515 174.700 -0.097 0.000 1.043 93 T CA -0.291 61.755 62.100 -0.090 0.000 1.071 93 T CB 0.729 69.566 68.868 -0.052 0.000 1.124 93 T HN 0.862 nan 8.240 nan 0.000 0.467 94 L N 1.404 122.552 121.223 -0.126 0.000 2.294 94 L HA 0.811 5.151 4.340 0.000 0.000 0.283 94 L C -0.070 176.777 176.870 -0.039 0.000 1.015 94 L CA -0.929 53.852 54.840 -0.099 0.000 0.831 94 L CB 0.996 42.952 42.059 -0.171 0.000 1.217 94 L HN 0.369 nan 8.230 nan 0.000 0.420 95 R N 1.900 122.398 120.500 -0.004 0.000 2.719 95 R HA 0.595 4.935 4.340 0.000 0.000 0.233 95 R C 0.336 176.684 176.300 0.080 0.000 1.257 95 R CA -0.530 55.587 56.100 0.027 0.000 1.109 95 R CB 0.659 30.979 30.300 0.034 0.000 1.447 95 R HN 0.839 nan 8.270 nan 0.000 0.537 96 R N 0.507 121.089 120.500 0.136 0.000 3.188 96 R HA -0.356 3.984 4.340 0.000 0.000 0.678 96 R C 0.453 176.913 176.300 0.266 0.000 0.241 96 R CA 2.099 58.346 56.100 0.245 0.000 2.074 96 R CB -1.538 28.867 30.300 0.175 0.000 0.714 96 R HN 0.665 nan 8.270 nan 0.000 0.670 97 D N -0.090 120.423 120.400 0.188 0.000 2.276 97 D HA -0.191 4.449 4.640 0.000 0.000 0.200 97 D C 1.992 178.390 176.300 0.163 0.000 1.004 97 D CA 2.234 56.326 54.000 0.153 0.000 0.898 97 D CB -0.064 40.785 40.800 0.081 0.000 0.906 97 D HN 0.321 nan 8.370 nan 0.000 0.457 98 R N -0.366 120.215 120.500 0.134 0.000 2.055 98 R HA 0.125 4.465 4.340 0.000 0.000 0.221 98 R C 2.278 178.675 176.300 0.162 0.000 1.154 98 R CA 0.323 56.486 56.100 0.105 0.000 0.975 98 R CB -1.404 28.915 30.300 0.032 0.000 0.869 98 R HN 0.284 nan 8.270 nan 0.000 0.437 99 M N 0.147 119.826 119.600 0.131 0.000 3.267 99 M HA -0.308 4.172 4.480 0.000 0.000 0.277 99 M C 1.903 178.354 176.300 0.251 0.000 1.045 99 M CA 2.291 57.689 55.300 0.164 0.000 1.055 99 M CB -0.525 32.087 32.600 0.021 0.000 1.224 99 M HN 0.131 nan 8.290 nan 0.000 0.557 100 W N 0.509 121.873 121.300 0.107 0.000 2.283 100 W HA -0.343 4.317 4.660 0.000 0.000 0.335 100 W C 2.458 179.008 176.519 0.053 0.000 1.313 100 W CA 2.016 59.396 57.345 0.060 0.000 1.263 100 W CB -0.757 28.721 29.460 0.031 0.000 1.141 100 W HN 0.485 nan 8.180 nan 0.000 0.468 101 I N 0.276 121.047 120.570 0.335 0.000 2.315 101 I HA -0.259 3.911 4.170 0.000 0.000 0.248 101 I C 2.186 178.386 176.117 0.137 0.000 1.117 101 I CA 1.997 63.417 61.300 0.199 0.000 1.404 101 I CB -1.315 36.776 38.000 0.151 0.000 1.071 101 I HN 0.175 nan 8.210 nan 0.000 0.419 102 F N 2.185 122.162 119.950 0.045 0.000 2.126 102 F HA -0.205 4.322 4.527 0.000 0.000 0.299 102 F C 1.984 177.773 175.800 -0.018 0.000 1.096 102 F CA 1.850 59.841 58.000 -0.015 0.000 1.255 102 F CB -0.537 38.432 39.000 -0.052 0.000 0.997 102 F HN 0.040 nan 8.300 nan 0.000 0.479 103 L N 0.225 121.061 121.223 -0.646 0.000 2.291 103 L HA -0.108 4.232 4.340 0.000 0.000 0.214 103 L C 2.373 179.039 176.870 -0.340 0.000 1.120 103 L CA 1.355 55.781 54.840 -0.689 0.000 0.799 103 L CB -0.680 41.180 42.059 -0.331 0.000 0.925 103 L HN 0.272 nan 8.230 nan 0.000 0.446 104 E N 0.346 120.467 120.200 -0.132 0.000 2.358 104 E HA -0.138 4.212 4.350 0.000 0.000 0.195 104 E C 1.654 178.217 176.600 -0.061 0.000 1.010 104 E CA 0.575 56.956 56.400 -0.032 0.000 0.856 104 E CB 0.317 30.064 29.700 0.079 0.000 0.795 104 E HN 0.321 nan 8.360 nan 0.000 0.504 105 K N -0.100 120.244 120.400 -0.093 0.000 2.374 105 K HA 0.037 4.357 4.320 0.000 0.000 0.196 105 K C 1.056 177.629 176.600 -0.044 0.000 1.023 105 K CA -0.083 56.182 56.287 -0.036 0.000 1.103 105 K CB 0.488 33.007 32.500 0.032 0.000 0.848 105 K HN 0.090 nan 8.250 nan 0.000 0.528 106 L N -0.034 121.068 121.223 -0.201 0.000 2.693 106 L HA 0.226 4.566 4.340 0.000 0.000 0.235 106 L C 0.586 177.297 176.870 -0.265 0.000 1.127 106 L CA 0.877 55.596 54.840 -0.202 0.000 0.914 106 L CB 0.538 42.339 42.059 -0.430 0.000 1.193 106 L HN 0.003 nan 8.230 nan 0.000 0.502 107 L N -0.959 120.122 121.223 -0.237 0.000 3.333 107 L HA 0.342 4.682 4.340 0.000 0.000 0.299 107 L C 0.567 177.349 176.870 -0.147 0.000 1.256 107 L CA 0.127 54.824 54.840 -0.238 0.000 1.037 107 L CB 0.207 42.108 42.059 -0.263 0.000 1.423 107 L HN 0.188 nan 8.230 nan 0.000 0.605 108 N N -1.935 116.690 118.700 -0.125 0.000 2.430 108 N HA 0.095 4.835 4.740 0.000 0.000 0.235 108 N C 1.028 176.475 175.510 -0.104 0.000 1.108 108 N CA 0.287 53.285 53.050 -0.087 0.000 0.834 108 N CB 1.312 39.772 38.487 -0.046 0.000 1.430 108 N HN -0.080 nan 8.380 nan 0.000 0.463 109 V N -0.585 119.257 119.914 -0.120 0.000 3.359 109 V HA 0.386 4.506 4.120 0.000 0.000 0.270 109 V C 0.859 176.829 176.094 -0.206 0.000 1.583 109 V CA 0.408 62.627 62.300 -0.134 0.000 1.019 109 V CB 0.871 32.645 31.823 -0.081 0.000 0.831 109 V HN 0.187 nan 8.190 nan 0.000 0.426 110 A N -0.266 122.425 122.820 -0.216 0.000 2.310 110 A HA 0.543 4.863 4.320 0.000 0.000 0.230 110 A C 1.264 178.597 177.584 -0.418 0.000 1.294 110 A CA 0.961 52.787 52.037 -0.352 0.000 0.898 110 A CB -0.201 18.705 19.000 -0.158 0.000 0.917 110 A HN 0.499 nan 8.150 nan 0.000 0.491 111 L N -3.363 117.589 121.223 -0.451 0.000 1.492 111 L HA 0.086 4.426 4.340 0.000 0.000 0.135 111 L C -1.349 175.039 176.870 -0.804 0.000 1.363 111 L CA -0.173 54.226 54.840 -0.734 0.000 1.164 111 L CB -0.684 40.911 42.059 -0.773 0.000 2.427 111 L HN -0.030 nan 8.230 nan 0.000 0.476 112 P HA -0.115 nan 4.420 nan 0.000 0.219 112 P C -0.320 176.876 177.300 -0.173 0.000 1.144 112 P CA 1.462 64.407 63.100 -0.258 0.000 0.806 112 P CB 0.127 31.745 31.700 -0.136 0.000 0.771 113 R N -1.216 119.164 120.500 -0.200 0.000 2.561 113 R HA 0.367 4.707 4.340 0.000 0.000 0.266 113 R C -0.794 175.374 176.300 -0.219 0.000 1.091 113 R CA -0.648 55.325 56.100 -0.212 0.000 0.927 113 R CB 1.647 31.866 30.300 -0.137 0.000 1.240 113 R HN -0.116 nan 8.270 nan 0.000 0.449 114 I N 5.680 126.093 120.570 -0.262 0.000 2.224 114 I HA 0.078 4.248 4.170 0.000 0.000 0.293 114 I C 0.866 176.939 176.117 -0.073 0.000 1.155 114 I CA 0.061 61.242 61.300 -0.199 0.000 1.297 114 I CB -0.472 37.380 38.000 -0.246 0.000 1.487 114 I HN 0.731 nan 8.210 nan 0.000 0.564 115 R N 2.449 122.916 120.500 -0.054 0.000 3.692 115 R HA -0.291 4.049 4.340 0.000 0.000 0.302 115 R C 0.158 176.468 176.300 0.018 0.000 0.595 115 R CA 2.011 58.105 56.100 -0.010 0.000 1.154 115 R CB -1.178 29.126 30.300 0.007 0.000 0.832 115 R HN 0.411 nan 8.270 nan 0.000 0.575 116 D N 0.102 120.538 120.400 0.060 0.000 2.838 116 D HA 0.397 5.037 4.640 0.000 0.000 0.245 116 D C 0.224 176.645 176.300 0.201 0.000 1.424 116 D CA 0.676 54.729 54.000 0.088 0.000 1.214 116 D CB -0.135 40.701 40.800 0.061 0.000 0.937 116 D HN 0.299 nan 8.370 nan 0.000 0.232 117 F N -0.148 119.786 119.950 -0.026 0.000 2.154 117 F HA -0.258 4.269 4.527 0.000 0.000 0.513 117 F C 0.558 176.347 175.800 -0.018 0.000 1.289 117 F CA 0.037 58.020 58.000 -0.028 0.000 1.641 117 F CB 0.152 39.123 39.000 -0.048 0.000 2.760 117 F HN 0.063 nan 8.300 nan 0.000 0.706 118 R N 2.481 122.707 120.500 -0.456 0.000 2.320 118 R HA 0.503 4.843 4.340 0.000 0.000 0.193 118 R C 0.816 176.797 176.300 -0.532 0.000 0.885 118 R CA 0.176 56.101 56.100 -0.291 0.000 1.085 118 R CB 1.135 31.335 30.300 -0.167 0.000 1.253 118 R HN 0.827 nan 8.270 nan 0.000 0.636 119 G N -0.417 107.804 108.800 -0.966 0.000 2.706 119 G HA2 0.448 4.409 3.960 0.000 0.000 0.307 119 G HA3 0.448 4.409 3.960 0.000 0.000 0.307 119 G C -1.003 173.319 174.900 -0.965 0.000 1.307 119 G CA -0.782 43.811 45.100 -0.845 0.000 0.790 119 G HN -0.082 nan 8.290 nan 0.000 0.503 120 L N -0.229 120.758 121.223 -0.393 0.000 2.744 120 L HA 0.453 4.793 4.340 0.000 0.000 0.218 120 L C 0.507 177.399 176.870 0.036 0.000 1.190 120 L CA -0.945 53.803 54.840 -0.154 0.000 0.869 120 L CB 0.501 42.409 42.059 -0.252 0.000 1.652 120 L HN 0.477 nan 8.230 nan 0.000 0.519 121 N N 1.350 120.169 118.700 0.198 0.000 2.546 121 N HA 0.206 4.946 4.740 0.000 0.000 0.238 121 N C -2.203 173.587 175.510 0.467 0.000 0.984 121 N CA -1.539 51.667 53.050 0.259 0.000 0.935 121 N CB 1.723 40.297 38.487 0.145 0.000 1.122 121 N HN 0.274 nan 8.380 nan 0.000 0.510 122 P HA 0.082 nan 4.420 nan 0.000 0.249 122 P C 0.011 177.580 177.300 0.447 0.000 1.241 122 P CA 0.529 63.955 63.100 0.543 0.000 0.781 122 P CB 0.073 31.950 31.700 0.294 0.000 1.088 123 N N -1.037 117.850 118.700 0.312 0.000 2.236 123 N HA 0.069 4.809 4.740 0.000 0.000 0.196 123 N C 1.312 176.946 175.510 0.207 0.000 1.114 123 N CA 0.012 53.199 53.050 0.228 0.000 0.859 123 N CB 0.260 38.829 38.487 0.137 0.000 0.982 123 N HN -0.047 nan 8.380 nan 0.000 0.493 124 S N -0.215 115.619 115.700 0.223 0.000 2.406 124 S HA 0.032 4.502 4.470 0.000 0.000 0.224 124 S C 1.210 175.898 174.600 0.146 0.000 1.030 124 S CA 0.460 58.699 58.200 0.066 0.000 0.958 124 S CB -0.199 62.873 63.200 -0.213 0.000 0.811 124 S HN 0.249 nan 8.310 nan 0.000 0.489 125 F N 1.874 122.061 119.950 0.396 0.000 2.024 125 F HA -0.196 4.331 4.527 0.000 0.000 0.296 125 F C 1.405 177.278 175.800 0.122 0.000 1.137 125 F CA 1.453 59.610 58.000 0.261 0.000 1.200 125 F CB -0.979 38.079 39.000 0.096 0.000 0.954 125 F HN 0.108 nan 8.300 nan 0.000 0.497 126 D N -0.693 119.905 120.400 0.329 0.000 2.723 126 D HA -0.139 4.501 4.640 0.000 0.000 0.236 126 D C 1.040 177.417 176.300 0.127 0.000 1.138 126 D CA 0.778 54.881 54.000 0.171 0.000 0.676 126 D CB -1.087 39.784 40.800 0.118 0.000 1.069 126 D HN 0.674 nan 8.370 nan 0.000 0.430 127 G N -0.319 108.559 108.800 0.129 0.000 2.855 127 G HA2 -0.447 3.513 3.960 0.000 0.000 0.231 127 G HA3 -0.447 3.513 3.960 0.000 0.000 0.231 127 G C 0.472 175.422 174.900 0.084 0.000 1.242 127 G CA 0.362 45.505 45.100 0.071 0.000 0.789 127 G HN 0.410 nan 8.290 nan 0.000 0.517 128 R N 2.676 123.231 120.500 0.091 0.000 2.633 128 R HA 0.262 4.602 4.340 0.000 0.000 0.357 128 R C 1.371 177.726 176.300 0.092 0.000 0.923 128 R CA 0.315 56.461 56.100 0.076 0.000 1.046 128 R CB -1.024 29.315 30.300 0.066 0.000 0.924 128 R HN 0.957 nan 8.270 nan 0.000 0.413 129 G N 4.422 113.266 108.800 0.072 0.000 2.227 129 G HA2 -0.200 3.760 3.960 0.000 0.000 0.250 129 G HA3 -0.200 3.760 3.960 0.000 0.000 0.250 129 G C -0.118 174.834 174.900 0.086 0.000 0.910 129 G CA 0.013 45.157 45.100 0.073 0.000 0.922 129 G HN 0.825 nan 8.290 nan 0.000 0.385 130 N N -0.110 118.657 118.700 0.113 0.000 4.201 130 N HA -0.173 4.567 4.740 0.000 0.000 0.304 130 N C -0.879 174.726 175.510 0.158 0.000 2.214 130 N CA -0.172 52.948 53.050 0.116 0.000 2.756 130 N CB -0.810 37.718 38.487 0.068 0.000 0.356 130 N HN 0.632 nan 8.380 nan 0.000 0.555 131 Y N 2.182 122.482 120.300 0.001 0.000 2.334 131 Y HA 0.573 5.123 4.550 0.000 0.000 0.325 131 Y C 0.349 176.217 175.900 -0.054 0.000 1.308 131 Y CA -0.098 57.944 58.100 -0.096 0.000 1.389 131 Y CB 0.916 39.255 38.460 -0.202 0.000 1.328 131 Y HN 0.568 nan 8.280 nan 0.000 0.532 132 N N 1.569 119.861 118.700 -0.681 0.000 2.636 132 N HA 0.524 5.264 4.740 0.000 0.000 0.261 132 N C -2.226 172.923 175.510 -0.602 0.000 1.195 132 N CA -0.336 52.443 53.050 -0.452 0.000 0.902 132 N CB 2.364 40.713 38.487 -0.229 0.000 1.627 132 N HN 0.559 nan 8.380 nan 0.000 0.491 133 L N -1.646 119.394 121.223 -0.304 0.000 2.892 133 L HA 0.957 5.297 4.340 0.000 0.000 0.269 133 L C -0.465 176.359 176.870 -0.077 0.000 1.058 133 L CA -0.911 53.807 54.840 -0.204 0.000 0.923 133 L CB 1.207 43.158 42.059 -0.180 0.000 1.518 133 L HN 0.529 nan 8.230 nan 0.000 0.402 134 G N 0.366 109.143 108.800 -0.038 0.000 2.753 134 G HA2 0.665 4.625 3.960 0.000 0.000 0.297 134 G HA3 0.665 4.625 3.960 0.000 0.000 0.297 134 G C -1.683 173.229 174.900 0.020 0.000 1.430 134 G CA -0.626 44.472 45.100 -0.002 0.000 1.040 134 G HN 0.561 nan 8.290 nan 0.000 0.530 135 L N 0.714 121.966 121.223 0.047 0.000 2.416 135 L HA 0.646 4.986 4.340 0.000 0.000 0.263 135 L C 1.732 178.627 176.870 0.041 0.000 1.065 135 L CA -0.692 54.181 54.840 0.054 0.000 0.798 135 L CB 1.144 43.265 42.059 0.103 0.000 1.267 135 L HN 0.625 nan 8.230 nan 0.000 0.467 136 R N -0.721 119.798 120.500 0.032 0.000 2.350 136 R HA 0.232 4.572 4.340 0.000 0.000 0.199 136 R C -0.403 175.914 176.300 0.029 0.000 0.876 136 R CA 0.040 56.156 56.100 0.025 0.000 1.062 136 R CB 0.607 30.916 30.300 0.016 0.000 1.263 136 R HN 0.597 nan 8.270 nan 0.000 0.641 137 E N 2.800 123.011 120.200 0.018 0.000 2.070 137 E HA 0.021 4.372 4.350 0.000 0.000 0.261 137 E C 0.522 177.145 176.600 0.039 0.000 0.926 137 E CA -0.218 56.189 56.400 0.012 0.000 0.760 137 E CB 1.445 31.132 29.700 -0.022 0.000 1.133 137 E HN 0.209 nan 8.360 nan 0.000 0.420 138 Q N 2.625 122.488 119.800 0.105 0.000 2.234 138 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 138 Q C 1.420 177.569 176.000 0.249 0.000 0.980 138 Q CA 1.394 57.333 55.803 0.227 0.000 0.869 138 Q CB -0.448 28.375 28.738 0.143 0.000 0.912 138 Q HN 0.483 nan 8.270 nan 0.000 0.436 139 L N 0.139 121.416 121.223 0.090 0.000 2.610 139 L HA 0.157 4.497 4.340 0.000 0.000 0.232 139 L C 1.730 178.584 176.870 -0.027 0.000 1.149 139 L CA 0.572 55.451 54.840 0.066 0.000 0.872 139 L CB -0.763 41.329 42.059 0.055 0.000 0.992 139 L HN 0.285 nan 8.230 nan 0.000 0.447 140 I N -2.504 117.926 120.570 -0.233 0.000 3.078 140 I HA 0.377 4.547 4.170 0.000 0.000 0.296 140 I C -1.029 174.559 176.117 -0.882 0.000 1.195 140 I CA 0.019 61.041 61.300 -0.464 0.000 1.542 140 I CB -0.987 36.722 38.000 -0.485 0.000 1.414 140 I HN -0.072 nan 8.210 nan 0.000 0.598 141 F N 2.413 122.355 119.950 -0.013 0.000 2.607 141 F HA 0.412 4.939 4.527 0.000 0.000 0.322 141 F C -1.966 173.834 175.800 -0.001 0.000 1.176 141 F CA -2.143 55.851 58.000 -0.010 0.000 0.977 141 F CB 1.646 40.653 39.000 0.012 0.000 1.242 141 F HN -0.065 nan 8.300 nan 0.000 0.465 142 P HA -0.112 nan 4.420 nan 0.000 0.261 142 P C 0.124 177.479 177.300 0.092 0.000 1.288 142 P CA 1.060 64.211 63.100 0.086 0.000 0.751 142 P CB -0.059 31.674 31.700 0.056 0.000 1.103 143 E N -1.368 118.908 120.200 0.127 0.000 2.601 143 E HA 0.225 4.575 4.350 0.000 0.000 0.219 143 E C 0.112 176.763 176.600 0.084 0.000 0.964 143 E CA -0.462 55.991 56.400 0.088 0.000 1.050 143 E CB 0.375 30.118 29.700 0.072 0.000 1.068 143 E HN 0.085 nan 8.360 nan 0.000 0.496 144 I N 1.386 122.024 120.570 0.113 0.000 2.560 144 I HA 0.203 4.373 4.170 0.000 0.000 0.283 144 I C -0.745 175.421 176.117 0.082 0.000 1.115 144 I CA -0.506 60.848 61.300 0.089 0.000 1.066 144 I CB 1.885 39.945 38.000 0.101 0.000 1.221 144 I HN -0.063 nan 8.210 nan 0.000 0.450 145 T N 4.524 119.115 114.554 0.062 0.000 2.852 145 T HA 0.216 4.566 4.350 0.000 0.000 0.281 145 T C 0.702 175.454 174.700 0.087 0.000 0.993 145 T CA 0.297 62.444 62.100 0.078 0.000 0.933 145 T CB 0.536 69.447 68.868 0.071 0.000 1.187 145 T HN 0.494 nan 8.240 nan 0.000 0.559 146 Y N 0.711 121.015 120.300 0.006 0.000 2.243 146 Y HA 0.062 4.612 4.550 0.000 0.000 0.293 146 Y C 1.500 177.404 175.900 0.006 0.000 1.124 146 Y CA 1.838 59.940 58.100 0.004 0.000 1.159 146 Y CB -0.123 38.336 38.460 -0.003 0.000 1.008 146 Y HN 0.801 nan 8.280 nan 0.000 0.527 147 D N -0.480 120.006 120.400 0.143 0.000 2.941 147 D HA 0.116 4.756 4.640 0.000 0.000 0.236 147 D C 0.654 176.952 176.300 -0.005 0.000 1.147 147 D CA 0.294 54.333 54.000 0.065 0.000 0.975 147 D CB 0.245 41.100 40.800 0.092 0.000 1.162 147 D HN 0.398 nan 8.370 nan 0.000 0.444 148 M N -0.188 119.371 119.600 -0.068 0.000 1.498 148 M HA 0.026 4.506 4.480 0.000 0.000 0.195 148 M C -0.829 175.415 176.300 -0.093 0.000 0.960 148 M CA 0.146 55.412 55.300 -0.056 0.000 0.809 148 M CB 0.636 33.224 32.600 -0.020 0.000 1.719 148 M HN 0.031 nan 8.290 nan 0.000 0.655 149 V N 2.413 122.248 119.914 -0.133 0.000 2.617 149 V HA 0.208 4.328 4.120 0.000 0.000 0.304 149 V C 0.471 176.440 176.094 -0.207 0.000 1.040 149 V CA 1.037 63.245 62.300 -0.153 0.000 1.149 149 V CB -0.090 31.633 31.823 -0.167 0.000 0.914 149 V HN 0.719 nan 8.190 nan 0.000 0.487 150 D N 3.662 123.983 120.400 -0.131 0.000 2.602 150 D HA 0.251 4.891 4.640 0.000 0.000 0.284 150 D C 0.736 176.987 176.300 -0.082 0.000 1.065 150 D CA 0.670 54.603 54.000 -0.112 0.000 0.923 150 D CB 1.087 41.845 40.800 -0.070 0.000 1.373 150 D HN 0.895 nan 8.370 nan 0.000 0.492 151 A N 1.729 124.515 122.820 -0.056 0.000 2.363 151 A HA 0.499 4.819 4.320 0.000 0.000 0.296 151 A C -0.173 177.398 177.584 -0.022 0.000 1.237 151 A CA -0.569 51.449 52.037 -0.032 0.000 0.773 151 A CB 0.688 19.677 19.000 -0.018 0.000 1.153 151 A HN 0.214 nan 8.150 nan 0.000 0.473 152 L N 1.598 122.811 121.223 -0.017 0.000 2.516 152 L HA 0.210 4.550 4.340 0.000 0.000 0.288 152 L C 0.867 177.741 176.870 0.007 0.000 1.246 152 L CA 0.703 55.542 54.840 -0.002 0.000 0.844 152 L CB 0.285 42.349 42.059 0.008 0.000 1.106 152 L HN 0.842 nan 8.230 nan 0.000 0.509 153 R N 1.180 121.690 120.500 0.017 0.000 4.298 153 R HA 0.182 4.522 4.340 0.000 0.000 0.306 153 R C -0.546 175.775 176.300 0.035 0.000 0.944 153 R CA -0.009 56.103 56.100 0.020 0.000 1.258 153 R CB 0.289 30.598 30.300 0.014 0.000 1.313 153 R HN 0.766 nan 8.270 nan 0.000 0.502 154 G N 2.202 111.024 108.800 0.036 0.000 2.525 154 G HA2 0.610 4.570 3.960 0.000 0.000 0.287 154 G HA3 0.610 4.570 3.960 0.000 0.000 0.287 154 G C -0.272 174.654 174.900 0.044 0.000 1.350 154 G CA -0.508 44.624 45.100 0.054 0.000 1.039 154 G HN 0.359 nan 8.290 nan 0.000 0.513 155 M N -1.115 118.518 119.600 0.054 0.000 2.777 155 M HA 0.567 5.047 4.480 0.000 0.000 0.288 155 M C -1.629 174.685 176.300 0.023 0.000 1.181 155 M CA -0.885 54.435 55.300 0.033 0.000 0.758 155 M CB 1.915 34.537 32.600 0.035 0.000 1.757 155 M HN 0.365 nan 8.290 nan 0.000 0.453 156 D N 0.638 121.043 120.400 0.008 0.000 2.472 156 D HA 0.378 5.018 4.640 0.000 0.000 0.248 156 D C -0.692 175.602 176.300 -0.011 0.000 1.271 156 D CA -0.435 53.562 54.000 -0.006 0.000 0.888 156 D CB -0.136 40.652 40.800 -0.020 0.000 1.337 156 D HN 0.827 nan 8.370 nan 0.000 0.526 157 I N -0.712 119.863 120.570 0.009 0.000 2.836 157 I HA 0.627 4.797 4.170 0.000 0.000 0.285 157 I C -0.397 175.716 176.117 -0.006 0.000 1.174 157 I CA -0.489 60.821 61.300 0.016 0.000 1.405 157 I CB 1.085 39.133 38.000 0.079 0.000 1.385 157 I HN 0.337 nan 8.210 nan 0.000 0.594 158 A N 6.068 128.887 122.820 -0.001 0.000 2.330 158 A HA 0.800 5.120 4.320 0.000 0.000 0.329 158 A C -0.692 176.910 177.584 0.030 0.000 1.135 158 A CA -0.487 51.547 52.037 -0.004 0.000 0.817 158 A CB 1.784 20.777 19.000 -0.011 0.000 1.269 158 A HN 1.153 nan 8.150 nan 0.000 0.469 159 V N 1.526 121.466 119.914 0.044 0.000 2.777 159 V HA 0.650 4.770 4.120 0.000 0.000 0.306 159 V C -1.442 174.689 176.094 0.062 0.000 1.112 159 V CA -0.387 61.956 62.300 0.070 0.000 0.917 159 V CB 1.707 33.611 31.823 0.135 0.000 1.018 159 V HN 0.886 nan 8.190 nan 0.000 0.426 160 V N 5.024 124.961 119.914 0.039 0.000 2.667 160 V HA 0.816 4.936 4.120 0.000 0.000 0.308 160 V C 0.186 176.296 176.094 0.028 0.000 1.048 160 V CA -0.236 62.086 62.300 0.035 0.000 0.928 160 V CB 2.003 33.841 31.823 0.025 0.000 1.004 160 V HN 1.049 nan 8.190 nan 0.000 0.444 161 T N 1.055 115.630 114.554 0.036 0.000 2.900 161 T HA 0.257 4.607 4.350 0.000 0.000 0.303 161 T C 0.945 175.672 174.700 0.045 0.000 1.142 161 T CA -0.136 61.983 62.100 0.031 0.000 1.007 161 T CB 1.882 70.761 68.868 0.019 0.000 1.156 161 T HN 0.774 nan 8.240 nan 0.000 0.490 162 T N 1.965 116.553 114.554 0.057 0.000 2.918 162 T HA 0.041 4.391 4.350 0.000 0.000 0.271 162 T C 1.108 175.849 174.700 0.069 0.000 1.104 162 T CA 1.278 63.423 62.100 0.076 0.000 1.114 162 T CB -0.286 68.648 68.868 0.109 0.000 0.855 162 T HN 0.693 nan 8.240 nan 0.000 0.518 163 A N 0.800 123.653 122.820 0.055 0.000 2.710 163 A HA 0.619 4.939 4.320 0.000 0.000 0.253 163 A C 1.021 178.630 177.584 0.041 0.000 1.658 163 A CA -0.214 51.852 52.037 0.049 0.000 0.851 163 A CB 0.528 19.546 19.000 0.030 0.000 1.658 163 A HN 0.298 nan 8.150 nan 0.000 0.585 164 E N -2.341 117.877 120.200 0.030 0.000 3.575 164 E HA 0.101 4.451 4.350 0.000 0.000 0.263 164 E C 0.030 176.639 176.600 0.015 0.000 1.230 164 E CA 0.479 56.894 56.400 0.026 0.000 1.875 164 E CB 0.027 29.741 29.700 0.023 0.000 1.961 164 E HN 0.744 nan 8.360 nan 0.000 0.904 165 T N 0.938 115.489 114.554 -0.005 0.000 2.853 165 T HA 0.012 4.362 4.350 0.000 0.000 0.298 165 T C 0.793 175.458 174.700 -0.058 0.000 0.978 165 T CA 0.430 62.513 62.100 -0.028 0.000 1.152 165 T CB 0.980 69.823 68.868 -0.042 0.000 0.914 165 T HN 0.277 nan 8.240 nan 0.000 0.539 166 D N 2.666 123.030 120.400 -0.060 0.000 2.158 166 D HA -0.240 4.400 4.640 0.000 0.000 0.197 166 D C 1.522 177.628 176.300 -0.323 0.000 0.995 166 D CA 1.474 55.397 54.000 -0.129 0.000 0.846 166 D CB -0.225 40.517 40.800 -0.095 0.000 0.941 166 D HN 0.729 nan 8.370 nan 0.000 0.456 167 E N 0.415 120.464 120.200 -0.252 0.000 2.147 167 E HA -0.221 4.129 4.350 0.000 0.000 0.199 167 E C 2.053 178.454 176.600 -0.333 0.000 1.005 167 E CA 1.600 57.836 56.400 -0.274 0.000 0.810 167 E CB -0.153 29.466 29.700 -0.135 0.000 0.736 167 E HN 0.575 nan 8.360 nan 0.000 0.460 168 E N -0.073 119.979 120.200 -0.246 0.000 2.072 168 E HA -0.146 4.204 4.350 0.000 0.000 0.191 168 E C 2.126 178.576 176.600 -0.250 0.000 0.985 168 E CA 0.820 57.077 56.400 -0.239 0.000 0.801 168 E CB -0.179 29.463 29.700 -0.098 0.000 0.750 168 E HN 0.292 nan 8.360 nan 0.000 0.452 169 A N 1.876 124.572 122.820 -0.206 0.000 1.865 169 A HA -0.257 4.063 4.320 0.000 0.000 0.217 169 A C 2.147 179.551 177.584 -0.300 0.000 1.191 169 A CA 1.976 53.936 52.037 -0.128 0.000 0.623 169 A CB -0.468 18.614 19.000 0.136 0.000 0.826 169 A HN 0.051 nan 8.150 nan 0.000 0.444 170 R N -0.058 119.971 120.500 -0.785 0.000 2.082 170 R HA 0.024 4.364 4.340 0.000 0.000 0.228 170 R C 2.196 178.202 176.300 -0.489 0.000 1.140 170 R CA 2.198 57.707 56.100 -0.985 0.000 0.920 170 R CB -1.067 28.475 30.300 -1.263 0.000 0.828 170 R HN 0.350 nan 8.270 nan 0.000 0.430 171 A N 0.826 123.388 122.820 -0.430 0.000 2.125 171 A HA -0.060 4.260 4.320 0.000 0.000 0.219 171 A C 1.971 179.409 177.584 -0.244 0.000 1.156 171 A CA 1.325 53.197 52.037 -0.274 0.000 0.671 171 A CB -0.755 18.080 19.000 -0.276 0.000 0.794 171 A HN 0.452 nan 8.150 nan 0.000 0.459 172 L N -0.093 120.951 121.223 -0.298 0.000 1.961 172 L HA -0.127 4.213 4.340 0.000 0.000 0.210 172 L C 2.138 178.948 176.870 -0.101 0.000 1.072 172 L CA 2.062 56.794 54.840 -0.180 0.000 0.749 172 L CB -0.815 41.140 42.059 -0.173 0.000 0.889 172 L HN 0.373 nan 8.230 nan 0.000 0.432 173 L N -0.775 120.318 121.223 -0.216 0.000 2.217 173 L HA -0.108 4.232 4.340 0.000 0.000 0.211 173 L C 2.548 179.493 176.870 0.125 0.000 1.107 173 L CA 1.014 55.641 54.840 -0.356 0.000 0.783 173 L CB -0.744 40.554 42.059 -1.268 0.000 0.919 173 L HN 0.431 nan 8.230 nan 0.000 0.442 174 E N 0.576 120.872 120.200 0.161 0.000 2.077 174 E HA -0.187 4.163 4.350 0.000 0.000 0.193 174 E C 2.046 178.779 176.600 0.221 0.000 0.989 174 E CA 1.128 57.695 56.400 0.279 0.000 0.800 174 E CB -0.007 29.780 29.700 0.144 0.000 0.746 174 E HN 0.455 nan 8.360 nan 0.000 0.452 175 L N 0.706 122.021 121.223 0.152 0.000 2.592 175 L HA 0.017 4.358 4.340 0.000 0.000 0.227 175 L C 1.940 178.925 176.870 0.190 0.000 1.127 175 L CA -0.114 54.816 54.840 0.150 0.000 0.884 175 L CB 0.199 42.326 42.059 0.114 0.000 1.065 175 L HN 0.143 nan 8.230 nan 0.000 0.457 176 L N -0.787 120.580 121.223 0.240 0.000 2.102 176 L HA 0.111 4.451 4.340 0.000 0.000 0.202 176 L C 1.622 178.684 176.870 0.321 0.000 1.076 176 L CA 1.740 56.771 54.840 0.320 0.000 0.761 176 L CB -0.109 42.161 42.059 0.351 0.000 0.921 176 L HN 0.480 nan 8.230 nan 0.000 0.444 177 G N -2.110 106.908 108.800 0.364 0.000 3.743 177 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 177 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 177 G C -0.053 174.972 174.900 0.209 0.000 0.914 177 G CA -0.625 44.611 45.100 0.226 0.000 0.851 177 G HN 0.011 nan 8.290 nan 0.000 0.573 178 F N 4.058 124.044 119.950 0.060 0.000 2.569 178 F HA 0.286 4.813 4.527 0.000 0.000 0.395 178 F C -1.042 174.712 175.800 -0.076 0.000 1.028 178 F CA -1.256 56.709 58.000 -0.059 0.000 1.158 178 F CB 0.201 39.195 39.000 -0.010 0.000 1.023 178 F HN -0.018 nan 8.300 nan 0.000 0.547 179 P HA 0.362 nan 4.420 nan 0.000 0.276 179 P C -0.960 176.187 177.300 -0.256 0.000 1.244 179 P CA -0.145 62.970 63.100 0.025 0.000 0.801 179 P CB 1.138 32.931 31.700 0.155 0.000 1.006 180 F N -0.655 119.359 119.950 0.108 0.000 2.626 180 F HA 0.447 4.974 4.527 0.000 0.000 0.311 180 F C 0.850 176.650 175.800 0.001 0.000 1.088 180 F CA -0.841 57.205 58.000 0.076 0.000 0.949 180 F CB 2.404 41.477 39.000 0.121 0.000 1.322 180 F HN 0.071 nan 8.300 nan 0.000 0.461 181 R N 2.745 123.377 120.500 0.220 0.000 2.471 181 R HA 0.300 4.640 4.340 0.000 0.000 0.292 181 R C -0.213 176.155 176.300 0.113 0.000 1.192 181 R CA -0.390 55.760 56.100 0.082 0.000 1.257 181 R CB 0.324 30.626 30.300 0.003 0.000 1.130 181 R HN 0.617 nan 8.270 nan 0.000 0.558 182 K N 0.000 120.458 120.400 0.097 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.327 56.287 0.067 0.000 0.838 182 K CB 0.000 32.529 32.500 0.049 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543