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 2xg0_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 0.000 177.324 177.300 0.040 0.000 1.155 2 P CA 0.000 63.117 63.100 0.028 0.000 0.800 2 P CB 0.000 31.718 31.700 0.029 0.000 0.726 3 L N 0.114 121.363 121.223 0.043 0.000 2.922 3 L HA 0.469 4.809 4.340 0.000 0.000 0.244 3 L C -0.307 176.599 176.870 0.061 0.000 1.324 3 L CA -0.183 54.695 54.840 0.064 0.000 1.172 3 L CB -1.045 41.054 42.059 0.068 0.000 1.545 3 L HN 0.072 nan 8.230 nan 0.000 0.438 4 D N -1.243 119.181 120.400 0.040 0.000 2.857 4 D HA 0.679 5.319 4.640 0.000 0.000 0.227 4 D C -0.683 175.619 176.300 0.004 0.000 1.192 4 D CA -0.501 53.505 54.000 0.010 0.000 0.857 4 D CB 2.614 43.414 40.800 -0.000 0.000 1.645 4 D HN -0.044 nan 8.370 nan 0.000 0.482 5 V N 0.147 120.036 119.914 -0.041 0.000 3.206 5 V HA 0.586 4.706 4.120 0.000 0.000 0.305 5 V C 1.595 177.651 176.094 -0.064 0.000 1.257 5 V CA -0.376 61.912 62.300 -0.019 0.000 1.057 5 V CB 1.021 32.871 31.823 0.046 0.000 1.075 5 V HN 0.847 nan 8.190 nan 0.000 0.443 6 A N 0.453 123.260 122.820 -0.021 0.000 1.873 6 A HA -0.197 4.123 4.320 0.000 0.000 0.219 6 A C 1.829 179.373 177.584 -0.066 0.000 1.269 6 A CA 2.662 54.685 52.037 -0.022 0.000 0.671 6 A CB -0.977 18.028 19.000 0.009 0.000 0.842 6 A HN 0.804 nan 8.150 nan 0.000 0.460 7 L N -0.841 120.354 121.223 -0.047 0.000 2.189 7 L HA -0.254 4.086 4.340 0.000 0.000 0.214 7 L C 2.636 179.165 176.870 -0.567 0.000 1.097 7 L CA 2.019 56.808 54.840 -0.086 0.000 0.764 7 L CB -0.655 41.567 42.059 0.272 0.000 0.900 7 L HN 0.573 nan 8.230 nan 0.000 0.436 8 K N 0.673 120.619 120.400 -0.756 0.000 1.963 8 K HA -0.174 4.146 4.320 0.000 0.000 0.216 8 K C 2.300 178.712 176.600 -0.314 0.000 1.045 8 K CA 1.299 57.023 56.287 -0.938 0.000 0.954 8 K CB -0.041 32.124 32.500 -0.557 0.000 0.732 8 K HN 0.175 nan 8.250 nan 0.000 0.442 9 R N 0.927 121.405 120.500 -0.036 0.000 2.094 9 R HA -0.196 4.144 4.340 0.000 0.000 0.239 9 R C 2.498 178.833 176.300 0.058 0.000 1.137 9 R CA 1.883 58.074 56.100 0.152 0.000 0.943 9 R CB -0.561 29.777 30.300 0.064 0.000 0.850 9 R HN 0.304 nan 8.270 nan 0.000 0.433 10 K N 0.175 120.560 120.400 -0.025 0.000 2.304 10 K HA -0.276 4.044 4.320 0.000 0.000 0.204 10 K C 1.925 178.504 176.600 -0.035 0.000 1.044 10 K CA 1.672 57.947 56.287 -0.020 0.000 0.932 10 K CB -0.194 32.301 32.500 -0.009 0.000 0.735 10 K HN 0.222 nan 8.250 nan 0.000 0.468 11 Y N -0.006 120.148 120.300 -0.242 0.000 2.109 11 Y HA -0.230 4.320 4.550 0.000 0.000 0.281 11 Y C 1.719 177.480 175.900 -0.232 0.000 1.113 11 Y CA 1.701 59.624 58.100 -0.294 0.000 1.098 11 Y CB -0.764 37.353 38.460 -0.572 0.000 0.996 11 Y HN 0.040 nan 8.280 nan 0.000 0.485 12 Y N 1.375 121.691 120.300 0.026 0.000 2.030 12 Y HA -0.256 4.294 4.550 0.000 0.000 0.274 12 Y C 1.401 177.241 175.900 -0.100 0.000 1.153 12 Y CA 1.631 59.706 58.100 -0.041 0.000 1.115 12 Y CB -0.824 37.676 38.460 0.066 0.000 0.969 12 Y HN 0.252 nan 8.280 nan 0.000 0.488 13 E N 1.154 121.418 120.200 0.106 0.000 1.964 13 E HA 0.227 4.577 4.350 0.000 0.000 0.264 13 E C -0.187 176.405 176.600 -0.014 0.000 1.120 13 E CA 0.217 56.636 56.400 0.033 0.000 1.061 13 E CB 0.838 30.564 29.700 0.042 0.000 1.190 13 E HN 0.655 nan 8.360 nan 0.000 0.459 14 E N 0.931 121.100 120.200 -0.053 0.000 2.168 14 E HA -0.186 4.164 4.350 0.000 0.000 0.285 14 E C 1.054 177.600 176.600 -0.090 0.000 1.062 14 E CA 0.733 57.099 56.400 -0.057 0.000 2.154 14 E CB -0.684 28.991 29.700 -0.041 0.000 2.636 14 E HN 0.175 nan 8.360 nan 0.000 1.146 15 V N 1.131 120.960 119.914 -0.142 0.000 2.346 15 V HA 0.016 4.136 4.120 0.000 0.000 0.244 15 V C 2.439 178.378 176.094 -0.258 0.000 1.037 15 V CA 2.230 64.434 62.300 -0.160 0.000 1.029 15 V CB -0.987 30.760 31.823 -0.127 0.000 0.663 15 V HN 0.421 nan 8.190 nan 0.000 0.454 16 R N 2.669 122.833 120.500 -0.560 0.000 2.134 16 R HA -0.155 4.185 4.340 0.000 0.000 0.248 16 R C 0.293 176.505 176.300 -0.146 0.000 1.143 16 R CA 2.940 58.721 56.100 -0.530 0.000 0.957 16 R CB -1.749 28.227 30.300 -0.540 0.000 0.867 16 R HN 0.583 nan 8.270 nan 0.000 0.441 17 P HA -0.101 nan 4.420 nan 0.000 0.216 17 P C 0.765 178.051 177.300 -0.023 0.000 1.154 17 P CA 0.897 63.977 63.100 -0.034 0.000 0.857 17 P CB -0.141 31.539 31.700 -0.033 0.000 0.787 18 E N 0.727 120.904 120.200 -0.038 0.000 2.082 18 E HA -0.216 4.134 4.350 0.000 0.000 0.215 18 E C 2.012 178.608 176.600 -0.005 0.000 1.048 18 E CA 1.663 58.047 56.400 -0.027 0.000 0.869 18 E CB -1.058 28.626 29.700 -0.027 0.000 0.773 18 E HN 0.079 nan 8.360 nan 0.000 0.466 19 L N 0.816 122.074 121.223 0.058 0.000 2.187 19 L HA -0.147 4.193 4.340 0.000 0.000 0.213 19 L C 2.494 179.402 176.870 0.063 0.000 1.100 19 L CA 1.072 56.011 54.840 0.164 0.000 0.765 19 L CB -0.566 41.705 42.059 0.353 0.000 0.904 19 L HN 0.222 nan 8.230 nan 0.000 0.437 20 I N -0.505 120.092 120.570 0.045 0.000 2.530 20 I HA -0.244 3.926 4.170 0.000 0.000 0.257 20 I C 2.578 178.632 176.117 -0.106 0.000 1.179 20 I CA 0.888 62.176 61.300 -0.020 0.000 1.440 20 I CB -0.443 37.580 38.000 0.038 0.000 1.087 20 I HN 0.352 nan 8.210 nan 0.000 0.440 21 R N 1.635 122.078 120.500 -0.095 0.000 2.254 21 R HA 0.012 4.352 4.340 0.000 0.000 0.195 21 R C 2.012 178.194 176.300 -0.197 0.000 0.957 21 R CA 0.830 56.858 56.100 -0.120 0.000 1.024 21 R CB -0.159 30.088 30.300 -0.088 0.000 0.952 21 R HN 0.274 nan 8.270 nan 0.000 0.484 22 R N -0.915 119.422 120.500 -0.272 0.000 2.090 22 R HA 0.095 4.435 4.340 0.000 0.000 0.219 22 R C 0.826 176.644 176.300 -0.803 0.000 1.100 22 R CA 1.214 56.985 56.100 -0.548 0.000 0.991 22 R CB 0.119 30.020 30.300 -0.665 0.000 0.893 22 R HN 0.175 nan 8.270 nan 0.000 0.443 23 F N -0.931 118.813 119.950 -0.343 0.000 2.728 23 F HA 0.400 4.927 4.527 0.000 0.000 0.314 23 F C 0.787 176.319 175.800 -0.447 0.000 1.094 23 F CA 0.102 57.867 58.000 -0.390 0.000 1.217 23 F CB 0.823 39.540 39.000 -0.471 0.000 1.056 23 F HN 0.076 nan 8.300 nan 0.000 0.577 24 G N 1.464 110.068 108.800 -0.326 0.000 2.342 24 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 24 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 24 G C -0.766 174.058 174.900 -0.127 0.000 0.922 24 G CA -0.400 44.582 45.100 -0.197 0.000 1.342 24 G HN 0.241 nan 8.290 nan 0.000 0.430 25 Y N 0.833 121.195 120.300 0.102 0.000 2.359 25 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 25 Y C 1.722 177.654 175.900 0.053 0.000 1.058 25 Y CA -0.959 57.191 58.100 0.083 0.000 1.244 25 Y CB 0.980 39.492 38.460 0.087 0.000 1.187 25 Y HN 0.418 nan 8.280 nan 0.000 0.510 26 Q N 1.563 121.483 119.800 0.199 0.000 2.368 26 Q HA -0.159 4.181 4.340 0.000 0.000 0.210 26 Q C 0.103 176.161 176.000 0.096 0.000 0.982 26 Q CA 1.021 56.892 55.803 0.114 0.000 0.884 26 Q CB -0.039 28.755 28.738 0.093 0.000 0.933 26 Q HN 0.814 nan 8.270 nan 0.000 0.460 27 N N -1.989 116.788 118.700 0.129 0.000 2.732 27 N HA 0.125 4.865 4.740 0.000 0.000 0.259 27 N C 0.248 175.803 175.510 0.076 0.000 1.402 27 N CA -0.322 52.765 53.050 0.062 0.000 0.829 27 N CB 1.553 40.076 38.487 0.060 0.000 1.495 27 N HN -0.289 nan 8.380 nan 0.000 0.511 28 V N 0.424 120.300 119.914 -0.064 0.000 2.951 28 V HA -0.007 4.113 4.120 0.000 0.000 0.255 28 V C 0.903 177.093 176.094 0.160 0.000 1.088 28 V CA 0.739 63.006 62.300 -0.056 0.000 1.109 28 V CB -0.428 31.208 31.823 -0.312 0.000 0.724 28 V HN 0.644 nan 8.190 nan 0.000 0.471 29 W N 0.786 122.104 121.300 0.031 0.000 3.430 29 W HA 0.185 4.845 4.660 0.000 0.000 0.383 29 W C 1.246 177.731 176.519 -0.058 0.000 1.129 29 W CA -0.298 57.048 57.345 0.002 0.000 1.805 29 W CB 0.115 29.585 29.460 0.015 0.000 0.966 29 W HN 0.383 nan 8.180 nan 0.000 0.797 30 E N -1.135 119.134 120.200 0.115 0.000 2.603 30 E HA 0.013 4.363 4.350 0.000 0.000 0.218 30 E C 0.228 176.523 176.600 -0.507 0.000 0.878 30 E CA -0.026 56.274 56.400 -0.166 0.000 1.348 30 E CB 0.682 30.275 29.700 -0.178 0.000 1.318 30 E HN -0.141 nan 8.360 nan 0.000 0.673 31 V N 5.793 125.522 119.914 -0.308 0.000 2.446 31 V HA 0.090 4.210 4.120 0.000 0.000 0.276 31 V C -1.934 174.147 176.094 -0.021 0.000 1.030 31 V CA -1.333 60.810 62.300 -0.261 0.000 1.033 31 V CB -0.237 31.666 31.823 0.134 0.000 0.993 31 V HN 0.053 nan 8.190 nan 0.000 0.477 32 P HA 0.115 nan 4.420 nan 0.000 0.266 32 P C -0.582 176.822 177.300 0.173 0.000 1.193 32 P CA 0.031 63.144 63.100 0.023 0.000 0.770 32 P CB 0.446 32.145 31.700 -0.002 0.000 0.836 33 R N 1.722 122.275 120.500 0.088 0.000 2.560 33 R HA 0.428 4.768 4.340 0.000 0.000 0.267 33 R C -0.514 175.735 176.300 -0.084 0.000 1.150 33 R CA -1.039 55.059 56.100 -0.003 0.000 0.997 33 R CB 0.422 30.689 30.300 -0.055 0.000 1.250 33 R HN 0.219 nan 8.270 nan 0.000 0.433 34 L N 2.638 123.790 121.223 -0.119 0.000 2.529 34 L HA -0.068 4.272 4.340 0.000 0.000 0.287 34 L C 0.813 177.572 176.870 -0.185 0.000 1.241 34 L CA 0.954 55.695 54.840 -0.164 0.000 0.857 34 L CB 0.453 42.347 42.059 -0.275 0.000 1.113 34 L HN 0.967 nan 8.230 nan 0.000 0.504 35 E N 0.442 120.541 120.200 -0.169 0.000 2.655 35 E HA 0.215 4.565 4.350 0.000 0.000 0.212 35 E C -0.250 176.261 176.600 -0.148 0.000 0.927 35 E CA -0.489 55.823 56.400 -0.145 0.000 1.406 35 E CB 0.709 30.345 29.700 -0.108 0.000 1.385 35 E HN 0.406 nan 8.360 nan 0.000 0.748 36 K N 0.892 121.201 120.400 -0.152 0.000 2.557 36 K HA 0.450 4.770 4.320 0.000 0.000 0.257 36 K C -1.981 174.549 176.600 -0.117 0.000 0.933 36 K CA -0.733 55.475 56.287 -0.131 0.000 0.820 36 K CB 2.643 35.086 32.500 -0.095 0.000 1.330 36 K HN -0.023 nan 8.250 nan 0.000 0.432 37 V N 4.069 123.908 119.914 -0.124 0.000 2.443 37 V HA 0.235 4.355 4.120 0.000 0.000 0.272 37 V C -0.822 175.201 176.094 -0.120 0.000 1.002 37 V CA -0.841 61.406 62.300 -0.088 0.000 0.840 37 V CB 1.417 33.199 31.823 -0.069 0.000 1.042 37 V HN 0.527 nan 8.190 nan 0.000 0.446 38 V N 7.173 127.037 119.914 -0.084 0.000 2.394 38 V HA 0.652 4.772 4.120 0.000 0.000 0.282 38 V C -0.394 175.654 176.094 -0.077 0.000 1.031 38 V CA -0.309 61.934 62.300 -0.096 0.000 0.881 38 V CB 1.553 33.331 31.823 -0.076 0.000 0.982 38 V HN 0.747 nan 8.190 nan 0.000 0.451 39 I N 8.182 128.686 120.570 -0.110 0.000 2.509 39 I HA 0.619 4.789 4.170 0.000 0.000 0.293 39 I C -0.991 175.077 176.117 -0.083 0.000 1.020 39 I CA -0.432 60.820 61.300 -0.081 0.000 1.088 39 I CB 1.726 39.655 38.000 -0.117 0.000 1.267 39 I HN 0.877 nan 8.210 nan 0.000 0.430 40 N N 5.664 124.330 118.700 -0.057 0.000 2.902 40 N HA 0.462 5.202 4.740 0.000 0.000 0.268 40 N C -1.905 173.578 175.510 -0.045 0.000 1.450 40 N CA -0.745 52.272 53.050 -0.056 0.000 0.819 40 N CB 2.212 40.669 38.487 -0.051 0.000 1.540 40 N HN 0.676 nan 8.380 nan 0.000 0.545 41 Q N -1.040 118.733 119.800 -0.045 0.000 2.372 41 Q HA 0.411 4.751 4.340 0.000 0.000 0.273 41 Q C 0.707 176.685 176.000 -0.038 0.000 1.078 41 Q CA -0.925 54.855 55.803 -0.039 0.000 0.806 41 Q CB 2.479 31.191 28.738 -0.042 0.000 1.332 41 Q HN 0.851 nan 8.270 nan 0.000 0.435 42 G N 1.220 109.998 108.800 -0.036 0.000 2.666 42 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 42 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 42 G C 0.498 175.375 174.900 -0.039 0.000 1.294 42 G CA 0.774 45.849 45.100 -0.040 0.000 0.811 42 G HN 0.536 nan 8.290 nan 0.000 0.594 43 L N 0.076 121.276 121.223 -0.038 0.000 4.089 43 L HA -0.162 4.178 4.340 0.000 0.000 0.408 43 L C 2.126 178.977 176.870 -0.033 0.000 1.184 43 L CA 0.756 55.576 54.840 -0.034 0.000 0.947 43 L CB -1.920 40.120 42.059 -0.031 0.000 2.066 43 L HN 0.434 nan 8.230 nan 0.000 0.851 44 G N -0.431 108.344 108.800 -0.042 0.000 2.550 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.222 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.222 44 G C 0.981 175.865 174.900 -0.027 0.000 1.113 44 G CA 1.310 46.385 45.100 -0.042 0.000 0.748 44 G HN 0.691 nan 8.290 nan 0.000 0.585 45 E N -0.465 119.720 120.200 -0.026 0.000 4.034 45 E HA 0.473 4.823 4.350 0.000 0.000 0.297 45 E C 0.471 177.064 176.600 -0.012 0.000 1.372 45 E CA -0.163 56.229 56.400 -0.014 0.000 1.555 45 E CB -0.228 29.463 29.700 -0.015 0.000 1.488 45 E HN 1.163 nan 8.360 nan 0.000 0.782 46 A N 0.004 122.818 122.820 -0.009 0.000 2.753 46 A HA -0.166 4.154 4.320 0.000 0.000 0.285 46 A C 0.167 177.748 177.584 -0.006 0.000 1.405 46 A CA 1.251 53.282 52.037 -0.009 0.000 0.727 46 A CB -2.101 16.891 19.000 -0.014 0.000 1.101 46 A HN 0.594 nan 8.150 nan 0.000 0.412 47 K N -0.824 119.575 120.400 -0.002 0.000 3.019 47 K HA 0.123 4.443 4.320 0.000 0.000 0.192 47 K C 0.441 177.042 176.600 0.002 0.000 1.680 47 K CA 0.285 56.572 56.287 0.000 0.000 1.375 47 K CB 0.191 32.693 32.500 0.004 0.000 1.968 47 K HN 0.460 nan 8.250 nan 0.000 0.624 48 E N 2.038 122.240 120.200 0.004 0.000 2.331 48 E HA 0.084 4.434 4.350 0.000 0.000 0.272 48 E C -1.186 175.415 176.600 0.002 0.000 1.036 48 E CA 0.439 56.841 56.400 0.004 0.000 0.864 48 E CB 0.656 30.361 29.700 0.008 0.000 1.035 48 E HN 0.249 nan 8.360 nan 0.000 0.408 49 D N 3.126 123.527 120.400 0.001 0.000 2.775 49 D HA -0.180 4.460 4.640 0.000 0.000 0.235 49 D C -0.765 175.534 176.300 -0.001 0.000 1.120 49 D CA 0.790 54.790 54.000 0.000 0.000 0.708 49 D CB -1.527 39.274 40.800 0.001 0.000 1.084 49 D HN 0.851 nan 8.370 nan 0.000 0.434 50 A N 0.172 122.991 122.820 -0.002 0.000 2.301 50 A HA -0.242 4.078 4.320 0.000 0.000 0.283 50 A C 0.019 177.601 177.584 -0.004 0.000 1.419 50 A CA 0.504 52.539 52.037 -0.003 0.000 0.730 50 A CB -0.352 18.647 19.000 -0.003 0.000 1.161 50 A HN 0.279 nan 8.150 nan 0.000 0.356 51 R N 2.126 122.623 120.500 -0.005 0.000 2.280 51 R HA 0.308 4.648 4.340 0.000 0.000 0.326 51 R C 1.693 177.988 176.300 -0.009 0.000 1.080 51 R CA -0.128 55.968 56.100 -0.007 0.000 1.002 51 R CB 0.102 30.398 30.300 -0.006 0.000 1.136 51 R HN 0.789 nan 8.270 nan 0.000 0.509 52 I N 0.258 120.822 120.570 -0.009 0.000 2.054 52 I HA -0.173 3.997 4.170 0.000 0.000 0.231 52 I C 0.956 177.065 176.117 -0.014 0.000 1.052 52 I CA 0.830 62.123 61.300 -0.011 0.000 1.320 52 I CB -0.691 37.303 38.000 -0.011 0.000 1.063 52 I HN 0.338 nan 8.210 nan 0.000 0.393 53 L N 1.048 122.262 121.223 -0.016 0.000 3.717 53 L HA -0.206 4.134 4.340 0.000 0.000 0.411 53 L C 1.237 178.094 176.870 -0.022 0.000 1.233 53 L CA 0.854 55.683 54.840 -0.019 0.000 0.917 53 L CB -2.320 39.727 42.059 -0.020 0.000 1.902 53 L HN 0.601 nan 8.230 nan 0.000 0.894 54 E N -0.822 119.366 120.200 -0.020 0.000 2.431 54 E HA -0.048 4.302 4.350 0.000 0.000 0.200 54 E C 1.762 178.349 176.600 -0.022 0.000 0.995 54 E CA 0.522 56.910 56.400 -0.021 0.000 0.915 54 E CB 0.524 30.214 29.700 -0.017 0.000 0.930 54 E HN 0.490 nan 8.360 nan 0.000 0.496 55 K N 1.528 121.916 120.400 -0.020 0.000 1.991 55 K HA -0.015 4.305 4.320 0.000 0.000 0.207 55 K C 2.137 178.721 176.600 -0.026 0.000 1.045 55 K CA 1.118 57.393 56.287 -0.020 0.000 0.937 55 K CB -0.101 32.388 32.500 -0.017 0.000 0.720 55 K HN 0.058 nan 8.250 nan 0.000 0.438 56 A N 0.548 123.351 122.820 -0.028 0.000 2.131 56 A HA -0.113 4.207 4.320 0.000 0.000 0.220 56 A C 2.046 179.605 177.584 -0.041 0.000 1.158 56 A CA 1.881 53.897 52.037 -0.034 0.000 0.665 56 A CB -0.585 18.396 19.000 -0.032 0.000 0.795 56 A HN 0.501 nan 8.150 nan 0.000 0.460 57 A N -0.281 122.516 122.820 -0.038 0.000 1.924 57 A HA 0.088 4.408 4.320 0.000 0.000 0.211 57 A C 2.063 179.619 177.584 -0.047 0.000 1.198 57 A CA 1.280 53.290 52.037 -0.045 0.000 0.657 57 A CB -0.297 18.680 19.000 -0.039 0.000 0.852 57 A HN 0.587 nan 8.150 nan 0.000 0.454 58 Q N 1.315 121.093 119.800 -0.037 0.000 2.245 58 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 58 Q C 1.409 177.388 176.000 -0.034 0.000 0.955 58 Q CA 1.773 57.556 55.803 -0.034 0.000 0.870 58 Q CB -0.910 27.813 28.738 -0.024 0.000 0.945 58 Q HN 0.811 nan 8.270 nan 0.000 0.461 59 E N 0.911 121.090 120.200 -0.034 0.000 2.153 59 E HA -0.198 4.152 4.350 0.000 0.000 0.194 59 E C 1.974 178.544 176.600 -0.050 0.000 0.988 59 E CA 1.166 57.547 56.400 -0.031 0.000 0.811 59 E CB -0.515 29.168 29.700 -0.028 0.000 0.746 59 E HN 0.448 nan 8.360 nan 0.000 0.466 60 L N 0.421 121.602 121.223 -0.071 0.000 2.291 60 L HA 0.039 4.379 4.340 0.000 0.000 0.214 60 L C 2.337 179.145 176.870 -0.102 0.000 1.120 60 L CA 1.050 55.823 54.840 -0.111 0.000 0.799 60 L CB -0.177 41.812 42.059 -0.117 0.000 0.925 60 L HN 0.268 nan 8.230 nan 0.000 0.446 61 A N -0.362 122.416 122.820 -0.069 0.000 2.121 61 A HA -0.084 4.236 4.320 0.000 0.000 0.218 61 A C 2.031 179.595 177.584 -0.033 0.000 1.154 61 A CA 0.881 52.883 52.037 -0.057 0.000 0.679 61 A CB -0.388 18.587 19.000 -0.042 0.000 0.795 61 A HN 0.401 nan 8.150 nan 0.000 0.458 62 L N 0.327 121.537 121.223 -0.022 0.000 1.988 62 L HA -0.072 4.268 4.340 0.000 0.000 0.207 62 L C 1.873 178.765 176.870 0.036 0.000 1.071 62 L CA 1.611 56.457 54.840 0.010 0.000 0.744 62 L CB -1.284 40.785 42.059 0.017 0.000 0.893 62 L HN 0.609 nan 8.230 nan 0.000 0.433 63 I N -2.203 118.374 120.570 0.013 0.000 3.136 63 I HA -0.021 4.149 4.170 0.000 0.000 0.286 63 I C 1.073 177.268 176.117 0.130 0.000 1.091 63 I CA 0.625 61.970 61.300 0.075 0.000 1.768 63 I CB -0.677 37.219 38.000 -0.173 0.000 1.240 63 I HN 0.298 nan 8.210 nan 0.000 0.738 64 T N -0.786 113.823 114.554 0.091 0.000 3.426 64 T HA 0.147 4.497 4.350 0.000 0.000 0.276 64 T C 1.254 175.963 174.700 0.015 0.000 0.846 64 T CA 0.864 62.968 62.100 0.008 0.000 0.870 64 T CB -0.560 68.203 68.868 -0.174 0.000 1.198 64 T HN 0.631 nan 8.240 nan 0.000 0.681 65 G N 1.488 110.297 108.800 0.016 0.000 2.347 65 G HA2 -0.289 3.671 3.960 0.000 0.000 0.247 65 G HA3 -0.289 3.671 3.960 0.000 0.000 0.247 65 G C 0.028 174.923 174.900 -0.009 0.000 1.037 65 G CA 0.848 45.959 45.100 0.017 0.000 0.622 65 G HN 0.884 nan 8.290 nan 0.000 0.521 66 Q N 1.288 121.066 119.800 -0.036 0.000 2.260 66 Q HA 0.514 4.854 4.340 0.000 0.000 0.238 66 Q C 0.538 176.504 176.000 -0.056 0.000 0.948 66 Q CA -0.702 55.072 55.803 -0.048 0.000 0.895 66 Q CB 0.518 29.212 28.738 -0.073 0.000 1.218 66 Q HN 0.488 nan 8.270 nan 0.000 0.470 67 K N 2.944 123.315 120.400 -0.048 0.000 2.174 67 K HA 0.463 4.783 4.320 0.000 0.000 0.275 67 K C -2.599 173.965 176.600 -0.061 0.000 1.015 67 K CA -1.716 54.542 56.287 -0.048 0.000 0.933 67 K CB 1.141 33.620 32.500 -0.035 0.000 1.025 67 K HN 0.388 nan 8.250 nan 0.000 0.463 68 P HA 0.209 nan 4.420 nan 0.000 0.282 68 P C -1.122 176.145 177.300 -0.055 0.000 1.249 68 P CA -0.539 62.520 63.100 -0.068 0.000 0.806 68 P CB 1.459 33.116 31.700 -0.072 0.000 0.984 69 A N 2.360 125.147 122.820 -0.056 0.000 2.306 69 A HA 0.450 4.770 4.320 0.000 0.000 0.330 69 A C -0.496 177.063 177.584 -0.043 0.000 1.146 69 A CA -0.817 51.192 52.037 -0.046 0.000 0.827 69 A CB 1.159 20.131 19.000 -0.046 0.000 1.178 69 A HN 0.420 nan 8.150 nan 0.000 0.490 70 V N 2.124 122.017 119.914 -0.036 0.000 2.348 70 V HA 0.455 4.575 4.120 0.000 0.000 0.270 70 V C 0.347 176.422 176.094 -0.030 0.000 1.037 70 V CA 0.106 62.387 62.300 -0.032 0.000 0.872 70 V CB 0.835 32.642 31.823 -0.027 0.000 1.002 70 V HN 0.953 nan 8.190 nan 0.000 0.464 71 T N 7.481 122.016 114.554 -0.032 0.000 2.806 71 T HA 0.576 4.926 4.350 0.000 0.000 0.290 71 T C -0.040 174.645 174.700 -0.025 0.000 0.966 71 T CA -0.327 61.755 62.100 -0.029 0.000 1.060 71 T CB 0.340 69.189 68.868 -0.033 0.000 0.927 71 T HN 0.827 nan 8.240 nan 0.000 0.485 72 R N 1.888 122.375 120.500 -0.021 0.000 2.828 72 R HA 0.751 5.091 4.340 0.000 0.000 0.264 72 R C -0.329 175.961 176.300 -0.016 0.000 1.022 72 R CA -0.776 55.313 56.100 -0.018 0.000 1.021 72 R CB 1.258 31.548 30.300 -0.015 0.000 1.163 72 R HN 0.698 nan 8.270 nan 0.000 0.494 73 A N 1.553 124.366 122.820 -0.012 0.000 2.409 73 A HA 0.126 4.446 4.320 0.000 0.000 0.262 73 A C 0.627 178.205 177.584 -0.009 0.000 1.113 73 A CA -0.128 51.903 52.037 -0.009 0.000 0.790 73 A CB 0.237 19.234 19.000 -0.005 0.000 1.046 73 A HN 0.916 nan 8.150 nan 0.000 0.496 74 K N 2.228 122.622 120.400 -0.009 0.000 2.354 74 K HA 0.163 4.483 4.320 0.000 0.000 0.194 74 K C 0.830 177.426 176.600 -0.006 0.000 1.045 74 K CA 0.318 56.600 56.287 -0.008 0.000 1.026 74 K CB 0.264 32.758 32.500 -0.010 0.000 0.866 74 K HN 0.565 nan 8.250 nan 0.000 0.530 75 K N 0.177 120.575 120.400 -0.003 0.000 2.617 75 K HA 0.227 4.547 4.320 0.000 0.000 0.298 75 K C 0.297 176.899 176.600 0.002 0.000 0.984 75 K CA 0.034 56.321 56.287 -0.000 0.000 1.299 75 K CB 1.085 33.586 32.500 0.002 0.000 1.608 75 K HN 0.004 nan 8.250 nan 0.000 0.730 76 S N -0.922 114.781 115.700 0.006 0.000 3.640 76 S HA 0.225 4.695 4.470 0.000 0.000 0.246 76 S C -0.931 173.678 174.600 0.015 0.000 1.133 76 S CA -0.323 57.882 58.200 0.008 0.000 0.882 76 S CB 0.334 63.536 63.200 0.004 0.000 1.015 76 S HN 0.489 nan 8.310 nan 0.000 0.469 77 I N 3.456 124.036 120.570 0.016 0.000 3.516 77 I HA -0.201 3.969 4.170 0.000 0.000 0.126 77 I C 1.061 177.195 176.117 0.029 0.000 0.976 77 I CA 0.284 61.600 61.300 0.026 0.000 2.749 77 I CB -1.632 36.394 38.000 0.042 0.000 1.138 77 I HN 0.289 nan 8.210 nan 0.000 0.344 78 S N 4.399 120.105 115.700 0.010 0.000 2.371 78 S HA -0.077 4.393 4.470 0.000 0.000 0.221 78 S C 1.512 176.097 174.600 -0.026 0.000 1.036 78 S CA 1.157 59.354 58.200 -0.005 0.000 0.965 78 S CB -0.054 63.133 63.200 -0.021 0.000 0.845 78 S HN 0.758 nan 8.310 nan 0.000 0.475 79 N N 0.473 119.147 118.700 -0.043 0.000 2.231 79 N HA -0.162 4.578 4.740 0.000 0.000 0.199 79 N C -0.269 175.092 175.510 -0.249 0.000 0.965 79 N CA 1.525 54.500 53.050 -0.125 0.000 0.919 79 N CB -0.154 38.304 38.487 -0.047 0.000 1.067 79 N HN 0.268 nan 8.380 nan 0.000 0.583 80 F N 0.752 120.697 119.950 -0.008 0.000 2.553 80 F HA 0.316 4.843 4.527 0.000 0.000 0.335 80 F C -0.129 175.666 175.800 -0.009 0.000 1.148 80 F CA -0.824 57.171 58.000 -0.008 0.000 0.963 80 F CB 1.164 40.159 39.000 -0.009 0.000 1.217 80 F HN -0.174 nan 8.300 nan 0.000 0.441 81 K N 0.765 121.294 120.400 0.214 0.000 1.682 81 K HA -0.274 4.046 4.320 0.000 0.000 0.585 81 K C 0.004 176.645 176.600 0.068 0.000 1.828 81 K CA 0.146 56.508 56.287 0.125 0.000 0.967 81 K CB -1.214 31.362 32.500 0.127 0.000 1.624 81 K HN 0.614 nan 8.250 nan 0.000 0.656 82 L N 1.745 122.997 121.223 0.047 0.000 2.341 82 L HA -0.144 4.196 4.340 0.000 0.000 0.268 82 L C 0.909 177.794 176.870 0.025 0.000 1.313 82 L CA 1.499 56.356 54.840 0.027 0.000 0.810 82 L CB 0.158 42.229 42.059 0.019 0.000 1.046 82 L HN 0.680 nan 8.230 nan 0.000 0.645 83 R N -1.246 119.262 120.500 0.014 0.000 2.594 83 R HA 0.520 4.860 4.340 0.000 0.000 0.265 83 R C -0.667 175.636 176.300 0.005 0.000 1.070 83 R CA -1.032 55.074 56.100 0.010 0.000 0.909 83 R CB 1.039 31.344 30.300 0.008 0.000 1.243 83 R HN 0.531 nan 8.270 nan 0.000 0.455 84 K N 0.796 121.198 120.400 0.003 0.000 2.606 84 K HA -0.194 4.126 4.320 0.000 0.000 0.165 84 K C 0.801 177.400 176.600 -0.002 0.000 1.396 84 K CA 1.422 57.708 56.287 -0.001 0.000 0.839 84 K CB -1.808 30.691 32.500 -0.002 0.000 0.596 84 K HN 1.508 nan 8.250 nan 0.000 1.010 85 G N -0.722 108.076 108.800 -0.004 0.000 2.598 85 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 85 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 85 G C -0.148 174.748 174.900 -0.007 0.000 1.302 85 G CA 0.576 45.672 45.100 -0.005 0.000 0.903 85 G HN 1.544 nan 8.290 nan 0.000 0.575 86 M N 0.654 120.250 119.600 -0.008 0.000 3.266 86 M HA 0.480 4.960 4.480 0.000 0.000 0.260 86 M C -1.666 174.629 176.300 -0.009 0.000 1.319 86 M CA -1.442 53.853 55.300 -0.010 0.000 1.412 86 M CB 1.036 33.630 32.600 -0.010 0.000 1.113 86 M HN 0.480 nan 8.290 nan 0.000 0.588 87 P HA 0.359 nan 4.420 nan 0.000 0.311 87 P C -0.112 177.181 177.300 -0.012 0.000 1.395 87 P CA 0.023 63.118 63.100 -0.008 0.000 0.860 87 P CB 0.748 32.445 31.700 -0.005 0.000 2.148 88 I N -1.132 119.431 120.570 -0.012 0.000 2.498 88 I HA 0.649 4.819 4.170 0.000 0.000 0.301 88 I C 0.705 176.809 176.117 -0.020 0.000 0.984 88 I CA -0.554 60.736 61.300 -0.016 0.000 1.204 88 I CB 0.039 38.030 38.000 -0.015 0.000 1.362 88 I HN 0.634 nan 8.210 nan 0.000 0.471 89 G N 4.682 113.468 108.800 -0.025 0.000 2.158 89 G HA2 0.385 4.345 3.960 0.000 0.000 0.238 89 G HA3 0.385 4.345 3.960 0.000 0.000 0.238 89 G C -2.291 172.589 174.900 -0.033 0.000 1.723 89 G CA -0.698 44.385 45.100 -0.029 0.000 0.911 89 G HN 0.511 nan 8.290 nan 0.000 0.741 90 L N 2.370 123.570 121.223 -0.038 0.000 2.422 90 L HA 1.045 5.385 4.340 0.000 0.000 0.264 90 L C -0.319 176.520 176.870 -0.051 0.000 0.984 90 L CA -0.783 54.030 54.840 -0.044 0.000 0.819 90 L CB 1.936 43.968 42.059 -0.045 0.000 1.330 90 L HN 1.039 nan 8.230 nan 0.000 0.410 91 R N 3.610 124.076 120.500 -0.057 0.000 2.709 91 R HA 0.780 5.120 4.340 0.000 0.000 0.270 91 R C -2.513 173.741 176.300 -0.077 0.000 1.038 91 R CA -0.481 55.580 56.100 -0.066 0.000 0.872 91 R CB 1.275 31.540 30.300 -0.059 0.000 1.259 91 R HN 0.668 nan 8.270 nan 0.000 0.473 92 V N 1.567 121.424 119.914 -0.095 0.000 2.969 92 V HA 0.647 4.767 4.120 0.000 0.000 0.304 92 V C -0.959 175.059 176.094 -0.126 0.000 1.192 92 V CA 0.113 62.348 62.300 -0.109 0.000 0.962 92 V CB 2.408 34.153 31.823 -0.129 0.000 1.045 92 V HN 1.062 nan 8.190 nan 0.000 0.428 93 T N 4.693 119.178 114.554 -0.115 0.000 2.944 93 T HA 0.825 5.175 4.350 0.000 0.000 0.284 93 T C -0.627 173.988 174.700 -0.141 0.000 1.010 93 T CA -0.799 61.229 62.100 -0.120 0.000 1.025 93 T CB 1.659 70.472 68.868 -0.092 0.000 1.079 93 T HN 0.701 nan 8.240 nan 0.000 0.516 94 L N 1.463 122.596 121.223 -0.150 0.000 2.446 94 L HA 0.498 4.838 4.340 0.000 0.000 0.268 94 L C 0.039 176.823 176.870 -0.143 0.000 0.975 94 L CA -1.079 53.665 54.840 -0.160 0.000 0.848 94 L CB 1.767 43.690 42.059 -0.227 0.000 1.225 94 L HN 0.474 nan 8.230 nan 0.000 0.410 95 R N 3.055 123.490 120.500 -0.108 0.000 2.528 95 R HA 0.428 4.768 4.340 0.000 0.000 0.271 95 R C 0.626 176.870 176.300 -0.093 0.000 1.056 95 R CA -0.639 55.405 56.100 -0.093 0.000 1.117 95 R CB 1.060 31.326 30.300 -0.055 0.000 1.085 95 R HN 0.649 nan 8.270 nan 0.000 0.530 96 R N 1.690 122.139 120.500 -0.086 0.000 3.068 96 R HA -0.353 3.987 4.340 0.000 0.000 0.705 96 R C 0.573 176.884 176.300 0.017 0.000 0.245 96 R CA 2.074 58.163 56.100 -0.020 0.000 2.130 96 R CB -1.635 28.742 30.300 0.130 0.000 0.649 96 R HN 0.621 nan 8.270 nan 0.000 0.680 97 D N 0.889 121.455 120.400 0.276 0.000 2.600 97 D HA -0.242 4.398 4.640 0.000 0.000 0.194 97 D C 2.112 178.567 176.300 0.259 0.000 1.040 97 D CA 2.890 57.120 54.000 0.384 0.000 0.871 97 D CB -0.554 40.384 40.800 0.230 0.000 0.973 97 D HN 0.514 nan 8.370 nan 0.000 0.470 98 R N 0.015 120.583 120.500 0.114 0.000 2.200 98 R HA -0.107 4.233 4.340 0.000 0.000 0.234 98 R C 2.456 178.790 176.300 0.057 0.000 1.127 98 R CA 1.406 57.553 56.100 0.078 0.000 0.989 98 R CB -0.442 29.866 30.300 0.015 0.000 0.869 98 R HN 0.504 nan 8.270 nan 0.000 0.459 99 M N -1.800 117.769 119.600 -0.052 0.000 2.236 99 M HA -0.037 4.443 4.480 0.000 0.000 0.266 99 M C 1.465 177.783 176.300 0.030 0.000 1.070 99 M CA 1.356 56.589 55.300 -0.112 0.000 1.137 99 M CB -0.478 31.913 32.600 -0.348 0.000 1.378 99 M HN -0.002 nan 8.290 nan 0.000 0.426 100 W N 2.567 123.958 121.300 0.151 0.000 2.322 100 W HA -0.106 4.554 4.660 0.000 0.000 0.326 100 W C 2.434 179.048 176.519 0.159 0.000 1.224 100 W CA 1.463 58.893 57.345 0.141 0.000 1.257 100 W CB -0.721 28.799 29.460 0.101 0.000 1.174 100 W HN 0.292 nan 8.180 nan 0.000 0.460 101 I N -2.038 118.778 120.570 0.409 0.000 2.707 101 I HA -0.288 3.882 4.170 0.000 0.000 0.266 101 I C 1.954 178.240 176.117 0.282 0.000 1.215 101 I CA 1.527 62.995 61.300 0.279 0.000 1.442 101 I CB -1.070 37.066 38.000 0.226 0.000 1.108 101 I HN 0.143 nan 8.210 nan 0.000 0.464 102 F N 0.985 121.026 119.950 0.152 0.000 2.485 102 F HA 0.219 4.746 4.527 0.000 0.000 0.274 102 F C 2.072 177.960 175.800 0.147 0.000 0.963 102 F CA 0.408 58.498 58.000 0.150 0.000 1.169 102 F CB -0.363 38.709 39.000 0.119 0.000 1.145 102 F HN -0.204 nan 8.300 nan 0.000 0.682 103 L N 1.052 122.417 121.223 0.236 0.000 2.058 103 L HA -0.371 3.969 4.340 0.000 0.000 0.226 103 L C 2.503 179.353 176.870 -0.033 0.000 1.089 103 L CA 2.435 57.337 54.840 0.103 0.000 0.799 103 L CB -0.645 41.560 42.059 0.243 0.000 0.900 103 L HN 0.431 nan 8.230 nan 0.000 0.442 104 E N -0.190 120.050 120.200 0.068 0.000 2.028 104 E HA -0.226 4.124 4.350 0.000 0.000 0.191 104 E C 2.023 178.563 176.600 -0.101 0.000 0.988 104 E CA 0.973 57.384 56.400 0.018 0.000 0.799 104 E CB 0.060 29.814 29.700 0.091 0.000 0.755 104 E HN 0.341 nan 8.360 nan 0.000 0.447 105 K N 0.108 120.448 120.400 -0.100 0.000 2.520 105 K HA -0.192 4.128 4.320 0.000 0.000 0.198 105 K C 1.913 178.327 176.600 -0.311 0.000 1.045 105 K CA 1.065 57.265 56.287 -0.145 0.000 0.934 105 K CB -0.145 32.324 32.500 -0.052 0.000 0.766 105 K HN 0.255 nan 8.250 nan 0.000 0.483 106 L N -3.730 117.242 121.223 -0.418 0.000 2.577 106 L HA 0.139 4.479 4.340 0.000 0.000 0.225 106 L C 1.572 178.200 176.870 -0.404 0.000 1.053 106 L CA 0.601 55.113 54.840 -0.547 0.000 0.866 106 L CB -0.480 41.161 42.059 -0.697 0.000 1.132 106 L HN -0.134 nan 8.230 nan 0.000 0.486 107 L N 0.416 121.441 121.223 -0.331 0.000 2.551 107 L HA 0.054 4.394 4.340 0.000 0.000 0.228 107 L C 1.363 178.076 176.870 -0.261 0.000 1.153 107 L CA 1.161 55.810 54.840 -0.320 0.000 0.851 107 L CB -0.655 41.242 42.059 -0.270 0.000 0.959 107 L HN 0.529 nan 8.230 nan 0.000 0.451 108 N N -2.298 116.265 118.700 -0.229 0.000 2.360 108 N HA 0.044 4.784 4.740 0.000 0.000 0.211 108 N C 1.315 176.712 175.510 -0.190 0.000 1.147 108 N CA 0.040 52.981 53.050 -0.181 0.000 0.866 108 N CB 0.993 39.408 38.487 -0.121 0.000 1.206 108 N HN -0.035 nan 8.380 nan 0.000 0.478 109 V N 0.394 120.174 119.914 -0.224 0.000 2.911 109 V HA 0.273 4.393 4.120 0.000 0.000 0.237 109 V C 1.919 177.853 176.094 -0.267 0.000 1.156 109 V CA 0.936 63.110 62.300 -0.210 0.000 1.180 109 V CB -0.079 31.639 31.823 -0.174 0.000 0.932 109 V HN 0.183 nan 8.190 nan 0.000 0.483 110 A N 0.651 123.235 122.820 -0.393 0.000 1.823 110 A HA -0.040 4.280 4.320 0.000 0.000 0.214 110 A C 2.113 179.506 177.584 -0.318 0.000 1.225 110 A CA 1.574 53.338 52.037 -0.456 0.000 0.604 110 A CB -0.855 17.646 19.000 -0.832 0.000 0.878 110 A HN 0.366 nan 8.150 nan 0.000 0.450 111 L N 0.449 121.469 121.223 -0.339 0.000 2.085 111 L HA -0.224 4.116 4.340 0.000 0.000 0.218 111 L C -0.192 176.362 176.870 -0.527 0.000 1.080 111 L CA 2.157 56.789 54.840 -0.347 0.000 0.776 111 L CB -1.967 39.801 42.059 -0.485 0.000 0.891 111 L HN 0.374 nan 8.230 nan 0.000 0.437 112 P HA -0.211 nan 4.420 nan 0.000 0.213 112 P C 0.655 177.852 177.300 -0.170 0.000 1.176 112 P CA 1.504 64.375 63.100 -0.382 0.000 0.919 112 P CB -0.029 31.516 31.700 -0.257 0.000 0.791 113 R N -0.176 120.263 120.500 -0.102 0.000 2.474 113 R HA 0.490 4.830 4.340 0.000 0.000 0.295 113 R C -0.031 176.240 176.300 -0.048 0.000 0.980 113 R CA -0.785 55.257 56.100 -0.096 0.000 0.934 113 R CB 0.587 30.849 30.300 -0.064 0.000 1.101 113 R HN 0.019 nan 8.270 nan 0.000 0.469 114 I N 4.806 125.358 120.570 -0.030 0.000 2.428 114 I HA 0.120 4.290 4.170 0.000 0.000 0.289 114 I C 1.458 177.617 176.117 0.070 0.000 1.019 114 I CA -0.333 60.999 61.300 0.052 0.000 1.351 114 I CB 1.469 39.566 38.000 0.160 0.000 1.412 114 I HN 0.740 nan 8.210 nan 0.000 0.513 115 R N 2.673 123.213 120.500 0.068 0.000 2.265 115 R HA -0.249 4.091 4.340 0.000 0.000 0.268 115 R C 0.148 176.488 176.300 0.068 0.000 1.178 115 R CA 1.856 57.992 56.100 0.060 0.000 1.005 115 R CB -0.293 30.040 30.300 0.056 0.000 0.891 115 R HN 0.719 nan 8.270 nan 0.000 0.472 116 D N -3.087 117.373 120.400 0.101 0.000 2.583 116 D HA 0.120 4.760 4.640 0.000 0.000 0.123 116 D C -0.516 175.922 176.300 0.230 0.000 1.382 116 D CA -0.168 53.901 54.000 0.116 0.000 1.522 116 D CB 0.203 41.052 40.800 0.082 0.000 1.976 116 D HN -0.029 nan 8.370 nan 0.000 0.191 117 F N 1.346 121.302 119.950 0.010 0.000 2.172 117 F HA -0.169 4.358 4.527 0.000 0.000 0.517 117 F C 0.458 176.270 175.800 0.021 0.000 1.283 117 F CA 0.043 58.052 58.000 0.014 0.000 1.659 117 F CB -0.465 38.534 39.000 -0.001 0.000 2.647 117 F HN 0.146 nan 8.300 nan 0.000 0.726 118 R N 2.778 123.266 120.500 -0.020 0.000 2.290 118 R HA 0.540 4.880 4.340 0.000 0.000 0.197 118 R C 1.019 177.325 176.300 0.010 0.000 0.913 118 R CA 0.865 56.997 56.100 0.054 0.000 1.040 118 R CB 0.285 30.584 30.300 -0.001 0.000 0.992 118 R HN 1.346 nan 8.270 nan 0.000 0.500 119 G N -0.175 108.341 108.800 -0.473 0.000 2.369 119 G HA2 0.087 4.047 3.960 0.000 0.000 0.293 119 G HA3 0.087 4.047 3.960 0.000 0.000 0.293 119 G C -1.750 172.758 174.900 -0.654 0.000 1.301 119 G CA -0.958 43.942 45.100 -0.333 0.000 0.913 119 G HN 0.015 nan 8.290 nan 0.000 0.540 120 L N 0.724 121.908 121.223 -0.065 0.000 2.334 120 L HA 0.418 4.758 4.340 0.000 0.000 0.275 120 L C 1.055 177.961 176.870 0.059 0.000 1.036 120 L CA -0.854 54.015 54.840 0.048 0.000 0.807 120 L CB 1.679 43.960 42.059 0.371 0.000 1.231 120 L HN 0.752 nan 8.230 nan 0.000 0.438 121 N N 4.374 123.109 118.700 0.058 0.000 2.414 121 N HA -0.011 4.729 4.740 0.000 0.000 0.268 121 N C -1.659 173.881 175.510 0.050 0.000 1.286 121 N CA -0.970 52.094 53.050 0.024 0.000 0.896 121 N CB 0.919 39.394 38.487 -0.021 0.000 1.093 121 N HN 0.403 nan 8.380 nan 0.000 0.480 122 P HA 0.003 nan 4.420 nan 0.000 0.241 122 P C -0.267 177.112 177.300 0.132 0.000 1.191 122 P CA 0.805 63.846 63.100 -0.098 0.000 0.771 122 P CB 0.307 31.953 31.700 -0.090 0.000 0.929 123 N N -0.730 118.054 118.700 0.141 0.000 2.325 123 N HA 0.009 4.749 4.740 0.000 0.000 0.182 123 N C 0.959 176.574 175.510 0.175 0.000 1.088 123 N CA 0.301 53.444 53.050 0.155 0.000 0.879 123 N CB -0.588 37.928 38.487 0.049 0.000 0.983 123 N HN -0.081 nan 8.380 nan 0.000 0.471 124 S N 0.634 116.341 115.700 0.012 0.000 3.150 124 S HA 0.053 4.523 4.470 0.000 0.000 0.252 124 S C -0.152 174.139 174.600 -0.516 0.000 1.061 124 S CA 0.480 58.441 58.200 -0.398 0.000 1.201 124 S CB -0.584 62.043 63.200 -0.956 0.000 0.905 124 S HN 0.251 nan 8.310 nan 0.000 0.498 125 F N 0.031 119.953 119.950 -0.046 0.000 1.939 125 F HA 0.255 4.782 4.527 0.000 0.000 0.225 125 F C 0.048 175.841 175.800 -0.012 0.000 1.213 125 F CA -1.105 56.897 58.000 0.003 0.000 1.303 125 F CB -0.908 38.123 39.000 0.051 0.000 1.808 125 F HN -0.051 nan 8.300 nan 0.000 0.329 126 D N 1.052 121.605 120.400 0.255 0.000 3.441 126 D HA 0.174 4.814 4.640 0.000 0.000 0.205 126 D C 1.051 177.400 176.300 0.082 0.000 1.131 126 D CA 1.525 55.594 54.000 0.116 0.000 1.030 126 D CB -0.825 40.020 40.800 0.075 0.000 0.783 126 D HN 0.897 nan 8.370 nan 0.000 0.389 127 G N 1.829 110.672 108.800 0.073 0.000 2.609 127 G HA2 -0.412 3.548 3.960 0.000 0.000 0.235 127 G HA3 -0.412 3.548 3.960 0.000 0.000 0.235 127 G C 0.312 175.245 174.900 0.055 0.000 1.177 127 G CA 0.173 45.303 45.100 0.050 0.000 0.707 127 G HN 0.520 nan 8.290 nan 0.000 0.513 128 R N 2.007 122.547 120.500 0.066 0.000 2.351 128 R HA 0.433 4.773 4.340 0.000 0.000 0.321 128 R C 1.079 177.437 176.300 0.098 0.000 1.182 128 R CA -0.209 55.922 56.100 0.052 0.000 1.011 128 R CB -0.127 30.184 30.300 0.017 0.000 1.048 128 R HN 0.552 nan 8.270 nan 0.000 0.490 129 G N 3.673 112.519 108.800 0.078 0.000 3.325 129 G HA2 -0.034 3.926 3.960 0.000 0.000 0.242 129 G HA3 -0.034 3.926 3.960 0.000 0.000 0.242 129 G C -0.129 174.831 174.900 0.099 0.000 1.120 129 G CA -0.198 44.962 45.100 0.100 0.000 1.778 129 G HN 0.512 nan 8.290 nan 0.000 0.610 130 N N -1.113 117.654 118.700 0.112 0.000 3.106 130 N HA 0.317 5.057 4.740 0.000 0.000 0.253 130 N C -1.990 173.530 175.510 0.017 0.000 1.506 130 N CA -0.605 52.486 53.050 0.067 0.000 0.876 130 N CB 1.501 39.994 38.487 0.010 0.000 1.452 130 N HN 0.083 nan 8.380 nan 0.000 0.542 131 Y N 0.201 120.391 120.300 -0.183 0.000 2.536 131 Y HA 0.484 5.034 4.550 0.000 0.000 0.347 131 Y C -1.232 174.545 175.900 -0.204 0.000 1.000 131 Y CA -0.545 57.343 58.100 -0.354 0.000 1.051 131 Y CB 1.559 39.812 38.460 -0.345 0.000 1.259 131 Y HN 0.382 nan 8.280 nan 0.000 0.468 132 N N 5.167 123.329 118.700 -0.898 0.000 2.397 132 N HA 0.425 5.165 4.740 0.000 0.000 0.291 132 N C -2.231 172.914 175.510 -0.608 0.000 1.065 132 N CA -0.498 52.242 53.050 -0.517 0.000 0.884 132 N CB 2.587 40.867 38.487 -0.345 0.000 1.551 132 N HN 0.526 nan 8.380 nan 0.000 0.487 133 L N 1.141 122.240 121.223 -0.205 0.000 2.445 133 L HA 0.714 5.054 4.340 0.000 0.000 0.262 133 L C -0.486 176.395 176.870 0.017 0.000 0.974 133 L CA -0.404 54.398 54.840 -0.063 0.000 0.822 133 L CB 1.855 44.028 42.059 0.190 0.000 1.339 133 L HN 0.601 nan 8.230 nan 0.000 0.409 134 G N 4.003 112.806 108.800 0.005 0.000 2.461 134 G HA2 0.604 4.564 3.960 0.000 0.000 0.323 134 G HA3 0.604 4.564 3.960 0.000 0.000 0.323 134 G C -1.490 173.442 174.900 0.054 0.000 1.229 134 G CA -0.389 44.727 45.100 0.026 0.000 0.941 134 G HN 0.303 nan 8.290 nan 0.000 0.477 135 L N 1.809 123.081 121.223 0.082 0.000 2.307 135 L HA 0.530 4.870 4.340 0.000 0.000 0.284 135 L C 1.516 178.429 176.870 0.071 0.000 1.023 135 L CA -0.636 54.263 54.840 0.100 0.000 0.810 135 L CB 1.591 43.750 42.059 0.167 0.000 1.231 135 L HN 0.649 nan 8.230 nan 0.000 0.423 136 R N 0.825 121.360 120.500 0.058 0.000 2.065 136 R HA 0.071 4.411 4.340 0.000 0.000 0.224 136 R C 0.337 176.664 176.300 0.045 0.000 1.161 136 R CA 0.698 56.821 56.100 0.039 0.000 0.923 136 R CB 0.079 30.397 30.300 0.030 0.000 0.822 136 R HN 0.630 nan 8.270 nan 0.000 0.437 137 E N 0.096 120.330 120.200 0.057 0.000 2.421 137 E HA -0.083 4.267 4.350 0.000 0.000 0.253 137 E C 0.932 177.586 176.600 0.090 0.000 1.277 137 E CA 0.163 56.597 56.400 0.058 0.000 0.968 137 E CB 0.719 30.454 29.700 0.058 0.000 1.040 137 E HN 0.331 nan 8.360 nan 0.000 0.512 138 Q N -0.234 119.619 119.800 0.088 0.000 2.404 138 Q HA 0.018 4.358 4.340 0.000 0.000 0.262 138 Q C 1.281 177.389 176.000 0.180 0.000 0.846 138 Q CA 0.064 55.944 55.803 0.128 0.000 0.978 138 Q CB -0.303 28.464 28.738 0.049 0.000 1.156 138 Q HN 0.365 nan 8.270 nan 0.000 0.548 139 L N 1.393 122.684 121.223 0.113 0.000 2.798 139 L HA 0.235 4.575 4.340 0.000 0.000 0.254 139 L C 1.047 177.994 176.870 0.130 0.000 1.176 139 L CA 0.560 55.471 54.840 0.119 0.000 0.991 139 L CB -0.999 41.103 42.059 0.071 0.000 1.225 139 L HN 0.383 nan 8.230 nan 0.000 0.420 140 I N -4.462 116.201 120.570 0.155 0.000 3.731 140 I HA 0.488 4.658 4.170 0.000 0.000 0.341 140 I C -0.512 175.577 176.117 -0.047 0.000 1.532 140 I CA -0.196 61.132 61.300 0.046 0.000 1.163 140 I CB -0.314 37.698 38.000 0.021 0.000 1.339 140 I HN -0.004 nan 8.210 nan 0.000 0.449 141 F N 0.946 120.900 119.950 0.007 0.000 2.578 141 F HA 0.538 5.065 4.527 0.000 0.000 0.311 141 F C -1.782 174.024 175.800 0.010 0.000 1.094 141 F CA -1.727 56.275 58.000 0.002 0.000 0.923 141 F CB 1.992 41.011 39.000 0.032 0.000 1.230 141 F HN -0.177 nan 8.300 nan 0.000 0.450 142 P HA -0.233 nan 4.420 nan 0.000 0.203 142 P C 1.042 178.416 177.300 0.123 0.000 1.002 142 P CA 1.897 65.065 63.100 0.114 0.000 0.964 142 P CB 0.224 31.989 31.700 0.108 0.000 0.727 143 E N -0.436 119.843 120.200 0.132 0.000 2.169 143 E HA -0.170 4.180 4.350 0.000 0.000 0.202 143 E C 0.649 177.302 176.600 0.089 0.000 1.016 143 E CA 0.776 57.234 56.400 0.097 0.000 0.817 143 E CB -1.152 28.600 29.700 0.087 0.000 0.736 143 E HN 0.343 nan 8.360 nan 0.000 0.462 144 I N 2.212 122.850 120.570 0.113 0.000 2.578 144 I HA -0.060 4.110 4.170 0.000 0.000 0.286 144 I C 1.294 177.468 176.117 0.095 0.000 1.126 144 I CA -0.080 61.276 61.300 0.094 0.000 1.380 144 I CB 0.096 38.166 38.000 0.116 0.000 1.408 144 I HN 0.164 nan 8.210 nan 0.000 0.532 145 T N 3.336 117.940 114.554 0.083 0.000 3.753 145 T HA 0.097 4.447 4.350 0.000 0.000 0.299 145 T C 0.767 175.558 174.700 0.151 0.000 1.202 145 T CA 0.330 62.496 62.100 0.111 0.000 0.945 145 T CB 0.324 69.251 68.868 0.099 0.000 2.279 145 T HN 0.551 nan 8.240 nan 0.000 0.509 146 Y N -0.661 119.653 120.300 0.024 0.000 2.572 146 Y HA 0.371 4.921 4.550 0.000 0.000 0.274 146 Y C 1.348 177.258 175.900 0.017 0.000 1.135 146 Y CA 0.015 58.127 58.100 0.021 0.000 1.230 146 Y CB 1.007 39.478 38.460 0.017 0.000 1.293 146 Y HN 0.501 nan 8.280 nan 0.000 0.501 147 D N 0.596 121.109 120.400 0.189 0.000 2.427 147 D HA 0.123 4.763 4.640 0.000 0.000 0.224 147 D C 0.365 176.694 176.300 0.049 0.000 1.157 147 D CA 0.351 54.418 54.000 0.111 0.000 0.828 147 D CB 0.612 41.486 40.800 0.124 0.000 0.974 147 D HN 0.370 nan 8.370 nan 0.000 0.498 148 M N 0.660 120.278 119.600 0.030 0.000 2.502 148 M HA 0.054 4.534 4.480 0.000 0.000 0.351 148 M C -0.619 175.674 176.300 -0.011 0.000 1.118 148 M CA -0.085 55.224 55.300 0.015 0.000 0.952 148 M CB 1.327 33.944 32.600 0.029 0.000 1.424 148 M HN -0.162 nan 8.290 nan 0.000 0.529 149 V N -4.435 115.455 119.914 -0.041 0.000 3.147 149 V HA 0.664 4.784 4.120 0.000 0.000 0.306 149 V C -0.820 175.221 176.094 -0.088 0.000 1.209 149 V CA -0.834 61.427 62.300 -0.064 0.000 1.023 149 V CB 1.924 33.699 31.823 -0.081 0.000 1.059 149 V HN 0.064 nan 8.190 nan 0.000 0.435 150 D N 1.761 122.118 120.400 -0.072 0.000 3.094 150 D HA 0.452 5.092 4.640 0.000 0.000 0.267 150 D C 0.872 177.128 176.300 -0.074 0.000 1.542 150 D CA 1.018 54.978 54.000 -0.068 0.000 1.157 150 D CB 0.263 41.038 40.800 -0.041 0.000 1.098 150 D HN 0.955 nan 8.370 nan 0.000 0.340 151 A N 0.615 123.402 122.820 -0.055 0.000 2.293 151 A HA 0.522 4.842 4.320 0.000 0.000 0.302 151 A C -0.696 176.859 177.584 -0.049 0.000 1.119 151 A CA -0.321 51.687 52.037 -0.048 0.000 0.823 151 A CB 0.456 19.436 19.000 -0.034 0.000 1.097 151 A HN 0.137 nan 8.150 nan 0.000 0.491 152 L N 3.397 124.595 121.223 -0.042 0.000 2.315 152 L HA 0.336 4.676 4.340 0.000 0.000 0.278 152 L C 0.594 177.455 176.870 -0.016 0.000 1.088 152 L CA 0.102 54.923 54.840 -0.031 0.000 0.899 152 L CB -0.064 41.979 42.059 -0.027 0.000 1.277 152 L HN 0.661 nan 8.230 nan 0.000 0.431 153 R N 1.619 122.110 120.500 -0.015 0.000 2.337 153 R HA 0.703 5.043 4.340 0.000 0.000 0.319 153 R C 0.149 176.449 176.300 -0.000 0.000 0.954 153 R CA -0.430 55.663 56.100 -0.012 0.000 0.840 153 R CB 0.704 30.991 30.300 -0.022 0.000 1.164 153 R HN 0.449 nan 8.270 nan 0.000 0.472 154 G N 3.143 111.951 108.800 0.014 0.000 2.514 154 G HA2 0.471 4.431 3.960 0.000 0.000 0.245 154 G HA3 0.471 4.431 3.960 0.000 0.000 0.245 154 G C 0.269 175.180 174.900 0.018 0.000 1.488 154 G CA -0.045 45.077 45.100 0.036 0.000 1.063 154 G HN 0.754 nan 8.290 nan 0.000 0.557 155 M N -2.220 117.401 119.600 0.035 0.000 3.147 155 M HA 0.363 4.843 4.480 0.000 0.000 0.276 155 M C -2.566 173.753 176.300 0.031 0.000 1.211 155 M CA -0.720 54.589 55.300 0.016 0.000 0.820 155 M CB 1.210 33.808 32.600 -0.003 0.000 1.621 155 M HN 0.352 nan 8.290 nan 0.000 0.507 156 D N 2.139 122.546 120.400 0.011 0.000 2.349 156 D HA 0.620 5.260 4.640 0.000 0.000 0.232 156 D C -0.647 175.668 176.300 0.025 0.000 1.071 156 D CA -0.101 53.904 54.000 0.009 0.000 0.832 156 D CB 1.933 42.719 40.800 -0.023 0.000 1.086 156 D HN 0.513 nan 8.370 nan 0.000 0.504 157 I N 1.725 122.335 120.570 0.068 0.000 2.359 157 I HA 0.454 4.624 4.170 0.000 0.000 0.294 157 I C 0.294 176.458 176.117 0.079 0.000 0.987 157 I CA -0.550 60.815 61.300 0.108 0.000 1.225 157 I CB 1.649 39.791 38.000 0.236 0.000 1.366 157 I HN 0.295 nan 8.210 nan 0.000 0.466 158 A N 5.941 128.794 122.820 0.056 0.000 2.354 158 A HA 0.911 5.231 4.320 0.000 0.000 0.321 158 A C -0.849 176.774 177.584 0.064 0.000 1.125 158 A CA -0.545 51.511 52.037 0.032 0.000 0.799 158 A CB 1.894 20.882 19.000 -0.020 0.000 1.293 158 A HN 0.619 nan 8.150 nan 0.000 0.452 159 V N -0.630 119.322 119.914 0.064 0.000 2.610 159 V HA 0.648 4.768 4.120 0.000 0.000 0.298 159 V C -0.926 175.176 176.094 0.013 0.000 1.067 159 V CA -0.672 61.659 62.300 0.052 0.000 0.894 159 V CB 0.708 32.602 31.823 0.118 0.000 1.015 159 V HN 0.680 nan 8.190 nan 0.000 0.432 160 V N 3.804 123.702 119.914 -0.027 0.000 2.407 160 V HA 0.755 4.875 4.120 0.000 0.000 0.278 160 V C 0.519 176.585 176.094 -0.045 0.000 1.037 160 V CA 0.301 62.581 62.300 -0.034 0.000 0.900 160 V CB 1.372 33.166 31.823 -0.049 0.000 0.983 160 V HN 1.116 nan 8.190 nan 0.000 0.459 161 T N 2.002 116.541 114.554 -0.024 0.000 2.906 161 T HA 0.288 4.638 4.350 0.000 0.000 0.295 161 T C 0.909 175.595 174.700 -0.023 0.000 1.075 161 T CA -0.193 61.892 62.100 -0.026 0.000 1.005 161 T CB 1.915 70.781 68.868 -0.003 0.000 1.136 161 T HN 0.700 nan 8.240 nan 0.000 0.498 162 T N 2.169 116.705 114.554 -0.030 0.000 3.163 162 T HA 0.216 4.566 4.350 0.000 0.000 0.260 162 T C 0.789 175.462 174.700 -0.044 0.000 1.156 162 T CA 0.462 62.537 62.100 -0.041 0.000 1.072 162 T CB -0.370 68.471 68.868 -0.045 0.000 0.937 162 T HN 0.687 nan 8.240 nan 0.000 0.528 163 A N 2.721 125.528 122.820 -0.021 0.000 2.798 163 A HA 0.320 4.640 4.320 0.000 0.000 0.316 163 A C 1.702 179.286 177.584 0.000 0.000 1.506 163 A CA -0.709 51.314 52.037 -0.023 0.000 1.162 163 A CB 0.186 19.189 19.000 0.004 0.000 1.138 163 A HN 0.328 nan 8.150 nan 0.000 0.532 164 E N 2.162 122.352 120.200 -0.016 0.000 2.106 164 E HA -0.108 4.242 4.350 0.000 0.000 0.192 164 E C 0.847 177.457 176.600 0.016 0.000 0.984 164 E CA 1.534 57.935 56.400 0.001 0.000 0.806 164 E CB -1.128 28.566 29.700 -0.010 0.000 0.750 164 E HN 0.574 nan 8.360 nan 0.000 0.458 165 T N 0.191 114.743 114.554 -0.003 0.000 2.869 165 T HA 0.109 4.459 4.350 0.000 0.000 0.295 165 T C 0.573 175.281 174.700 0.014 0.000 0.987 165 T CA -0.445 61.658 62.100 0.004 0.000 1.109 165 T CB 1.200 70.059 68.868 -0.015 0.000 0.932 165 T HN -0.120 nan 8.240 nan 0.000 0.518 166 D N 2.619 123.036 120.400 0.028 0.000 2.182 166 D HA -0.116 4.524 4.640 0.000 0.000 0.201 166 D C 1.559 177.814 176.300 -0.075 0.000 0.986 166 D CA 1.208 55.208 54.000 0.000 0.000 0.847 166 D CB 0.108 40.889 40.800 -0.031 0.000 0.942 166 D HN 0.669 nan 8.370 nan 0.000 0.467 167 E N 1.435 121.616 120.200 -0.031 0.000 2.002 167 E HA -0.184 4.166 4.350 0.000 0.000 0.205 167 E C 1.486 178.098 176.600 0.021 0.000 1.020 167 E CA 1.090 57.499 56.400 0.016 0.000 0.856 167 E CB -0.597 29.156 29.700 0.087 0.000 0.788 167 E HN 0.546 nan 8.360 nan 0.000 0.477 168 E N -0.038 120.114 120.200 -0.080 0.000 2.401 168 E HA 0.035 4.385 4.350 0.000 0.000 0.203 168 E C 0.676 177.249 176.600 -0.044 0.000 1.229 168 E CA 0.532 56.821 56.400 -0.185 0.000 1.000 168 E CB 0.027 29.422 29.700 -0.510 0.000 1.052 168 E HN 0.217 nan 8.360 nan 0.000 0.497 169 A N 1.810 124.636 122.820 0.010 0.000 1.917 169 A HA 0.020 4.340 4.320 0.000 0.000 0.200 169 A C 2.109 179.747 177.584 0.090 0.000 1.671 169 A CA 0.256 52.335 52.037 0.070 0.000 1.034 169 A CB -0.016 19.070 19.000 0.143 0.000 1.057 169 A HN 0.253 nan 8.150 nan 0.000 0.507 170 R N 0.290 120.787 120.500 -0.005 0.000 2.120 170 R HA 0.113 4.453 4.340 0.000 0.000 0.234 170 R C 1.973 178.339 176.300 0.110 0.000 1.123 170 R CA 1.503 57.649 56.100 0.076 0.000 0.975 170 R CB -0.453 29.823 30.300 -0.040 0.000 0.866 170 R HN 0.317 nan 8.270 nan 0.000 0.446 171 A N 2.108 124.972 122.820 0.074 0.000 1.840 171 A HA -0.078 4.242 4.320 0.000 0.000 0.214 171 A C 2.123 179.733 177.584 0.042 0.000 1.198 171 A CA 0.967 53.044 52.037 0.066 0.000 0.608 171 A CB -0.630 18.458 19.000 0.146 0.000 0.839 171 A HN 0.283 nan 8.150 nan 0.000 0.443 172 L N -0.498 120.764 121.223 0.065 0.000 2.456 172 L HA -0.149 4.191 4.340 0.000 0.000 0.225 172 L C 1.882 178.738 176.870 -0.023 0.000 1.142 172 L CA 1.398 56.278 54.840 0.066 0.000 0.796 172 L CB -0.375 41.741 42.059 0.094 0.000 0.920 172 L HN 0.441 nan 8.230 nan 0.000 0.446 173 L N -2.079 119.059 121.223 -0.143 0.000 2.379 173 L HA -0.001 4.339 4.340 0.000 0.000 0.190 173 L C 2.312 179.090 176.870 -0.154 0.000 1.111 173 L CA 0.710 55.243 54.840 -0.511 0.000 0.820 173 L CB -0.561 40.983 42.059 -0.858 0.000 1.046 173 L HN 0.106 nan 8.230 nan 0.000 0.485 174 E N 0.945 121.066 120.200 -0.133 0.000 2.114 174 E HA -0.224 4.126 4.350 0.000 0.000 0.199 174 E C 1.557 178.143 176.600 -0.023 0.000 1.008 174 E CA 1.153 57.456 56.400 -0.161 0.000 0.810 174 E CB -0.066 29.390 29.700 -0.406 0.000 0.739 174 E HN 0.359 nan 8.360 nan 0.000 0.456 175 L N 1.188 122.406 121.223 -0.009 0.000 2.933 175 L HA 0.037 4.377 4.340 0.000 0.000 0.258 175 L C 0.991 177.903 176.870 0.069 0.000 1.253 175 L CA 0.178 55.031 54.840 0.022 0.000 1.096 175 L CB 0.013 42.087 42.059 0.024 0.000 1.432 175 L HN 0.254 nan 8.230 nan 0.000 0.418 176 L N -0.473 120.826 121.223 0.126 0.000 4.013 176 L HA 0.232 4.572 4.340 0.000 0.000 0.387 176 L C 0.539 177.555 176.870 0.245 0.000 1.204 176 L CA -0.059 54.900 54.840 0.197 0.000 1.313 176 L CB 0.881 43.096 42.059 0.260 0.000 1.538 176 L HN 0.301 nan 8.230 nan 0.000 0.625 177 G N 0.582 109.497 108.800 0.193 0.000 2.683 177 G HA2 -0.227 3.733 3.960 0.000 0.000 0.234 177 G HA3 -0.227 3.733 3.960 0.000 0.000 0.234 177 G C -0.702 174.231 174.900 0.055 0.000 1.135 177 G CA -0.556 44.596 45.100 0.087 0.000 0.975 177 G HN 0.059 nan 8.290 nan 0.000 0.511 178 F N 1.813 121.699 119.950 -0.106 0.000 2.552 178 F HA 0.412 4.939 4.527 0.000 0.000 0.369 178 F C -1.765 173.917 175.800 -0.197 0.000 1.112 178 F CA -2.531 55.415 58.000 -0.090 0.000 1.129 178 F CB 2.389 41.341 39.000 -0.080 0.000 1.360 178 F HN 0.052 nan 8.300 nan 0.000 0.473 179 P HA 0.098 nan 4.420 nan 0.000 0.270 179 P C -0.153 177.440 177.300 0.490 0.000 1.242 179 P CA 0.594 63.818 63.100 0.207 0.000 0.768 179 P CB 0.578 32.445 31.700 0.277 0.000 0.820 180 F N 3.084 123.143 119.950 0.182 0.000 2.484 180 F HA 0.443 4.970 4.527 0.000 0.000 0.260 180 F C 2.066 177.921 175.800 0.091 0.000 0.995 180 F CA -0.931 57.156 58.000 0.144 0.000 1.075 180 F CB 0.573 39.656 39.000 0.137 0.000 2.044 180 F HN 0.208 nan 8.300 nan 0.000 0.607 181 R N -0.606 120.078 120.500 0.307 0.000 2.230 181 R HA 0.151 4.491 4.340 0.000 0.000 0.165 181 R C -0.352 176.019 176.300 0.118 0.000 0.665 181 R CA -0.494 55.699 56.100 0.156 0.000 1.065 181 R CB -0.418 29.928 30.300 0.077 0.000 1.439 181 R HN 0.379 nan 8.270 nan 0.000 0.460 182 K N 0.000 120.482 120.400 0.136 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.340 56.287 0.088 0.000 0.838 182 K CB 0.000 32.559 32.500 0.099 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543