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 3pyo_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY 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 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.113 63.100 0.022 0.000 0.800 2 P CB 0.000 31.718 31.700 0.031 0.000 0.726 3 L N 2.855 124.085 121.223 0.012 0.000 2.382 3 L HA 0.376 4.716 4.340 0.000 0.000 0.259 3 L C 0.082 176.923 176.870 -0.048 0.000 1.291 3 L CA 0.615 55.454 54.840 -0.003 0.000 1.176 3 L CB -0.561 41.497 42.059 -0.001 0.000 1.373 3 L HN 0.266 nan 8.230 nan 0.000 0.426 4 D N 2.499 122.867 120.400 -0.052 0.000 2.625 4 D HA 0.447 5.087 4.640 0.000 0.000 0.203 4 D C -1.034 175.226 176.300 -0.067 0.000 1.230 4 D CA -0.490 53.459 54.000 -0.085 0.000 0.784 4 D CB 0.707 41.467 40.800 -0.067 0.000 1.936 4 D HN 0.185 nan 8.370 nan 0.000 0.522 5 L N 0.161 121.323 121.223 -0.102 0.000 3.079 5 L HA 0.553 4.893 4.340 0.000 0.000 0.278 5 L C 0.904 177.722 176.870 -0.087 0.000 1.026 5 L CA -0.400 54.401 54.840 -0.065 0.000 0.963 5 L CB 1.512 43.563 42.059 -0.014 0.000 1.526 5 L HN 0.593 nan 8.230 nan 0.000 0.397 6 A N 0.497 123.290 122.820 -0.046 0.000 1.828 6 A HA -0.077 4.243 4.320 0.000 0.000 0.215 6 A C 1.670 179.227 177.584 -0.046 0.000 1.203 6 A CA 1.762 53.775 52.037 -0.041 0.000 0.614 6 A CB -0.703 18.285 19.000 -0.020 0.000 0.844 6 A HN 0.620 nan 8.150 nan 0.000 0.445 7 L N -0.132 121.088 121.223 -0.006 0.000 2.187 7 L HA -0.251 4.089 4.340 0.000 0.000 0.213 7 L C 2.601 179.370 176.870 -0.168 0.000 1.100 7 L CA 1.833 56.694 54.840 0.035 0.000 0.765 7 L CB -0.476 41.714 42.059 0.219 0.000 0.904 7 L HN 0.588 nan 8.230 nan 0.000 0.437 8 K N 0.898 121.089 120.400 -0.349 0.000 1.987 8 K HA -0.237 4.083 4.320 0.000 0.000 0.216 8 K C 2.181 178.593 176.600 -0.313 0.000 1.051 8 K CA 1.882 57.787 56.287 -0.638 0.000 0.942 8 K CB -0.100 32.095 32.500 -0.508 0.000 0.722 8 K HN 0.254 nan 8.250 nan 0.000 0.444 9 R N 0.406 120.777 120.500 -0.216 0.000 2.193 9 R HA -0.009 4.331 4.340 0.000 0.000 0.213 9 R C 2.392 178.721 176.300 0.049 0.000 1.055 9 R CA 0.918 56.953 56.100 -0.108 0.000 0.995 9 R CB -0.068 30.149 30.300 -0.137 0.000 0.893 9 R HN 0.252 nan 8.270 nan 0.000 0.459 10 K N 0.269 120.687 120.400 0.031 0.000 2.074 10 K HA -0.237 4.083 4.320 0.000 0.000 0.209 10 K C 1.911 178.585 176.600 0.124 0.000 1.048 10 K CA 1.776 58.103 56.287 0.066 0.000 0.926 10 K CB -0.286 32.254 32.500 0.066 0.000 0.713 10 K HN 0.181 nan 8.250 nan 0.000 0.444 11 Y N 0.522 120.857 120.300 0.059 0.000 2.145 11 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 11 Y C 1.802 177.715 175.900 0.022 0.000 1.145 11 Y CA 1.447 59.583 58.100 0.060 0.000 1.148 11 Y CB -0.244 38.242 38.460 0.043 0.000 0.981 11 Y HN 0.001 nan 8.280 nan 0.000 0.507 12 Y N 1.027 121.324 120.300 -0.005 0.000 2.113 12 Y HA -0.181 4.369 4.550 0.000 0.000 0.269 12 Y C 1.793 177.620 175.900 -0.122 0.000 1.098 12 Y CA 1.689 59.743 58.100 -0.078 0.000 1.083 12 Y CB -1.180 37.260 38.460 -0.033 0.000 0.997 12 Y HN 0.237 nan 8.280 nan 0.000 0.476 13 E N 1.049 121.319 120.200 0.117 0.000 2.515 13 E HA 0.092 4.442 4.350 0.000 0.000 0.315 13 E C 0.272 176.873 176.600 0.001 0.000 1.523 13 E CA 0.432 56.850 56.400 0.030 0.000 1.704 13 E CB 0.029 29.740 29.700 0.019 0.000 1.395 13 E HN 0.705 nan 8.360 nan 0.000 0.490 14 E N -0.069 120.113 120.200 -0.030 0.000 1.966 14 E HA -0.124 4.226 4.350 0.000 0.000 0.264 14 E C 0.949 177.514 176.600 -0.059 0.000 1.066 14 E CA 0.446 56.830 56.400 -0.027 0.000 1.866 14 E CB -0.310 29.390 29.700 0.001 0.000 3.448 14 E HN 0.177 nan 8.360 nan 0.000 1.014 15 V N 2.105 121.958 119.914 -0.102 0.000 2.591 15 V HA -0.052 4.068 4.120 0.000 0.000 0.249 15 V C 2.419 178.353 176.094 -0.267 0.000 1.053 15 V CA 1.971 64.187 62.300 -0.140 0.000 1.068 15 V CB -0.535 31.225 31.823 -0.105 0.000 0.689 15 V HN 0.176 nan 8.190 nan 0.000 0.462 16 R N 1.568 121.810 120.500 -0.430 0.000 2.082 16 R HA -0.109 4.231 4.340 0.000 0.000 0.234 16 R C -0.019 176.169 176.300 -0.187 0.000 1.136 16 R CA 2.302 58.146 56.100 -0.426 0.000 0.935 16 R CB -1.573 28.464 30.300 -0.437 0.000 0.842 16 R HN 0.463 nan 8.270 nan 0.000 0.430 17 P HA -0.069 nan 4.420 nan 0.000 0.219 17 P C 0.552 177.839 177.300 -0.022 0.000 1.150 17 P CA 1.148 64.215 63.100 -0.054 0.000 0.814 17 P CB 0.117 31.791 31.700 -0.044 0.000 0.787 18 E N 0.126 120.310 120.200 -0.026 0.000 2.110 18 E HA -0.102 4.248 4.350 0.000 0.000 0.193 18 E C 2.123 178.750 176.600 0.046 0.000 0.988 18 E CA 0.917 57.320 56.400 0.006 0.000 0.804 18 E CB -1.048 28.657 29.700 0.009 0.000 0.745 18 E HN 0.202 nan 8.360 nan 0.000 0.458 19 L N 0.138 121.394 121.223 0.056 0.000 2.141 19 L HA -0.127 4.213 4.340 0.000 0.000 0.209 19 L C 1.819 178.814 176.870 0.209 0.000 1.094 19 L CA 0.376 55.311 54.840 0.158 0.000 0.763 19 L CB -0.367 41.778 42.059 0.143 0.000 0.908 19 L HN 0.216 nan 8.230 nan 0.000 0.437 20 I N -0.184 120.468 120.570 0.136 0.000 2.614 20 I HA -0.208 3.962 4.170 0.000 0.000 0.258 20 I C 2.560 178.719 176.117 0.070 0.000 1.189 20 I CA 1.226 62.606 61.300 0.133 0.000 1.462 20 I CB -1.142 36.902 38.000 0.074 0.000 1.092 20 I HN 0.370 nan 8.210 nan 0.000 0.442 21 R N 1.439 121.965 120.500 0.043 0.000 2.057 21 R HA -0.002 4.338 4.340 0.000 0.000 0.224 21 R C 2.420 178.697 176.300 -0.039 0.000 1.136 21 R CA 0.679 56.779 56.100 -0.001 0.000 0.968 21 R CB 0.006 30.301 30.300 -0.008 0.000 0.863 21 R HN 0.154 nan 8.270 nan 0.000 0.433 22 R N -1.216 119.270 120.500 -0.022 0.000 2.148 22 R HA -0.067 4.273 4.340 0.000 0.000 0.227 22 R C 1.000 177.037 176.300 -0.437 0.000 1.103 22 R CA 1.372 57.372 56.100 -0.167 0.000 0.983 22 R CB 0.116 30.398 30.300 -0.031 0.000 0.874 22 R HN 0.282 nan 8.270 nan 0.000 0.451 23 F N -1.773 118.130 119.950 -0.077 0.000 2.835 23 F HA 0.269 4.796 4.527 0.000 0.000 0.341 23 F C 0.646 176.319 175.800 -0.212 0.000 0.940 23 F CA 0.295 58.199 58.000 -0.159 0.000 1.125 23 F CB 0.895 39.760 39.000 -0.226 0.000 0.974 23 F HN 0.042 nan 8.300 nan 0.000 0.601 24 G N 1.391 110.198 108.800 0.013 0.000 3.276 24 G HA2 -0.256 3.704 3.960 0.000 0.000 0.679 24 G HA3 -0.256 3.704 3.960 0.000 0.000 0.679 24 G C -0.929 173.904 174.900 -0.113 0.000 0.911 24 G CA -0.445 44.651 45.100 -0.008 0.000 0.797 24 G HN 0.198 nan 8.290 nan 0.000 0.503 25 Y N 0.465 120.793 120.300 0.047 0.000 2.956 25 Y HA 0.699 5.249 4.550 0.000 0.000 0.354 25 Y C 1.692 177.608 175.900 0.028 0.000 1.248 25 Y CA 0.113 58.235 58.100 0.038 0.000 1.158 25 Y CB 0.804 39.279 38.460 0.024 0.000 1.418 25 Y HN 0.554 nan 8.280 nan 0.000 0.763 26 Q N -0.124 119.829 119.800 0.254 0.000 2.104 26 Q HA 0.148 4.488 4.340 0.000 0.000 0.240 26 Q C -0.979 175.088 176.000 0.112 0.000 0.743 26 Q CA 0.185 56.071 55.803 0.139 0.000 0.920 26 Q CB 0.803 29.610 28.738 0.116 0.000 1.198 26 Q HN 0.770 nan 8.270 nan 0.000 0.465 27 N N -0.627 118.143 118.700 0.117 0.000 2.329 27 N HA 0.197 4.938 4.740 0.000 0.000 0.282 27 N C 0.593 176.066 175.510 -0.062 0.000 1.198 27 N CA -0.088 52.998 53.050 0.061 0.000 0.790 27 N CB 2.393 40.963 38.487 0.138 0.000 1.579 27 N HN -0.124 nan 8.380 nan 0.000 0.475 28 V N 1.364 121.161 119.914 -0.195 0.000 2.809 28 V HA -0.096 4.024 4.120 0.000 0.000 0.256 28 V C 0.909 176.704 176.094 -0.499 0.000 1.080 28 V CA 1.124 63.170 62.300 -0.423 0.000 1.102 28 V CB -0.649 30.802 31.823 -0.620 0.000 0.705 28 V HN 0.676 nan 8.190 nan 0.000 0.475 29 W N 0.013 121.275 121.300 -0.064 0.000 3.353 29 W HA 0.251 4.911 4.660 0.000 0.000 0.304 29 W C 1.956 178.416 176.519 -0.097 0.000 1.273 29 W CA -0.203 57.107 57.345 -0.059 0.000 1.773 29 W CB -0.025 29.422 29.460 -0.023 0.000 1.095 29 W HN 0.223 nan 8.180 nan 0.000 0.676 30 E N -0.114 120.052 120.200 -0.057 0.000 2.340 30 E HA -0.011 4.339 4.350 0.000 0.000 0.198 30 E C 0.762 176.950 176.600 -0.688 0.000 0.961 30 E CA -0.075 56.204 56.400 -0.202 0.000 0.905 30 E CB 0.443 30.120 29.700 -0.038 0.000 0.884 30 E HN -0.133 nan 8.360 nan 0.000 0.491 31 V N 3.572 123.010 119.914 -0.794 0.000 2.540 31 V HA 0.028 4.148 4.120 0.000 0.000 0.297 31 V C -2.451 173.483 176.094 -0.267 0.000 1.024 31 V CA -1.567 60.272 62.300 -0.768 0.000 1.105 31 V CB 0.587 32.152 31.823 -0.430 0.000 0.938 31 V HN -0.031 nan 8.190 nan 0.000 0.482 32 P HA 0.106 nan 4.420 nan 0.000 0.256 32 P C -1.084 176.323 177.300 0.179 0.000 1.189 32 P CA 0.522 63.655 63.100 0.055 0.000 0.808 32 P CB 0.036 31.800 31.700 0.106 0.000 0.793 33 R N 3.296 123.861 120.500 0.108 0.000 2.393 33 R HA 0.419 4.759 4.340 0.000 0.000 0.310 33 R C -0.123 176.163 176.300 -0.024 0.000 0.968 33 R CA -0.942 55.174 56.100 0.027 0.000 0.867 33 R CB 0.762 31.063 30.300 0.001 0.000 1.124 33 R HN 0.376 nan 8.270 nan 0.000 0.450 34 L N 3.454 124.614 121.223 -0.106 0.000 2.456 34 L HA 0.088 4.428 4.340 0.000 0.000 0.272 34 L C 0.255 177.033 176.870 -0.153 0.000 1.189 34 L CA 0.814 55.589 54.840 -0.108 0.000 0.846 34 L CB 0.784 42.751 42.059 -0.153 0.000 1.111 34 L HN 0.915 nan 8.230 nan 0.000 0.475 35 E N 1.801 121.916 120.200 -0.143 0.000 2.436 35 E HA 0.167 4.517 4.350 0.000 0.000 0.167 35 E C -0.414 176.119 176.600 -0.110 0.000 0.898 35 E CA -0.266 56.068 56.400 -0.111 0.000 1.354 35 E CB -0.151 29.533 29.700 -0.026 0.000 1.442 35 E HN 0.381 nan 8.360 nan 0.000 0.671 36 K N 1.219 121.547 120.400 -0.119 0.000 2.690 36 K HA 0.454 4.774 4.320 0.000 0.000 0.264 36 K C -1.715 174.831 176.600 -0.090 0.000 1.040 36 K CA -0.571 55.659 56.287 -0.096 0.000 0.946 36 K CB 1.763 34.229 32.500 -0.056 0.000 1.268 36 K HN -0.002 nan 8.250 nan 0.000 0.473 37 V N 3.978 123.824 119.914 -0.113 0.000 2.513 37 V HA 0.593 4.713 4.120 0.000 0.000 0.299 37 V C -0.451 175.572 176.094 -0.117 0.000 1.035 37 V CA -0.728 61.518 62.300 -0.090 0.000 0.889 37 V CB 1.755 33.525 31.823 -0.087 0.000 0.988 37 V HN 0.485 nan 8.190 nan 0.000 0.440 38 V N 5.428 125.286 119.914 -0.092 0.000 2.925 38 V HA 0.592 4.713 4.120 0.000 0.000 0.311 38 V C -0.509 175.525 176.094 -0.100 0.000 1.104 38 V CA -0.491 61.746 62.300 -0.105 0.000 0.954 38 V CB 2.214 33.995 31.823 -0.070 0.000 1.022 38 V HN 0.695 nan 8.190 nan 0.000 0.427 39 I N 2.843 123.339 120.570 -0.123 0.000 2.846 39 I HA 0.597 4.767 4.170 0.000 0.000 0.307 39 I C -0.357 175.720 176.117 -0.067 0.000 1.053 39 I CA -0.579 60.663 61.300 -0.097 0.000 1.050 39 I CB 2.221 40.125 38.000 -0.160 0.000 1.239 39 I HN 0.717 nan 8.210 nan 0.000 0.439 40 N N 2.577 121.254 118.700 -0.039 0.000 2.484 40 N HA 0.374 5.114 4.740 0.000 0.000 0.269 40 N C -2.010 173.487 175.510 -0.022 0.000 1.237 40 N CA -0.545 52.485 53.050 -0.034 0.000 0.838 40 N CB 2.514 40.981 38.487 -0.032 0.000 1.593 40 N HN 0.616 nan 8.380 nan 0.000 0.485 41 Q N 0.768 120.553 119.800 -0.025 0.000 2.263 41 Q HA 0.301 4.641 4.340 0.000 0.000 0.266 41 Q C -0.611 175.373 176.000 -0.027 0.000 1.002 41 Q CA -0.829 54.962 55.803 -0.020 0.000 0.790 41 Q CB 2.188 30.915 28.738 -0.018 0.000 1.272 41 Q HN 0.685 nan 8.270 nan 0.000 0.435 42 G N 2.581 111.363 108.800 -0.030 0.000 2.605 42 G HA2 0.322 4.282 3.960 0.000 0.000 0.301 42 G HA3 0.322 4.282 3.960 0.000 0.000 0.301 42 G C -0.302 174.573 174.900 -0.042 0.000 0.881 42 G CA -0.138 44.938 45.100 -0.041 0.000 1.553 42 G HN 0.329 nan 8.290 nan 0.000 0.483 43 L N 3.534 124.736 121.223 -0.036 0.000 2.923 43 L HA 0.314 4.654 4.340 0.000 0.000 0.231 43 L C 1.792 178.644 176.870 -0.030 0.000 1.300 43 L CA -0.332 54.490 54.840 -0.030 0.000 1.184 43 L CB 0.897 42.942 42.059 -0.023 0.000 1.511 43 L HN 0.496 nan 8.230 nan 0.000 0.448 44 G N -0.783 107.990 108.800 -0.045 0.000 2.598 44 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 44 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 44 G C 1.234 176.123 174.900 -0.019 0.000 1.131 44 G CA 0.293 45.369 45.100 -0.039 0.000 0.785 44 G HN 0.545 nan 8.290 nan 0.000 0.539 45 E N 0.757 120.944 120.200 -0.022 0.000 2.042 45 E HA 0.122 4.472 4.350 0.000 0.000 0.189 45 E C 2.516 179.116 176.600 -0.000 0.000 0.974 45 E CA 0.664 57.060 56.400 -0.007 0.000 0.806 45 E CB -0.142 29.550 29.700 -0.013 0.000 0.769 45 E HN 0.287 nan 8.360 nan 0.000 0.451 46 A N 1.894 124.711 122.820 -0.006 0.000 2.258 46 A HA -0.082 4.238 4.320 0.000 0.000 0.206 46 A C 1.840 179.423 177.584 -0.001 0.000 1.222 46 A CA 0.395 52.430 52.037 -0.004 0.000 0.822 46 A CB -0.410 18.585 19.000 -0.009 0.000 0.804 46 A HN -0.025 nan 8.150 nan 0.000 0.483 47 K N 0.774 121.176 120.400 0.003 0.000 2.057 47 K HA -0.179 4.141 4.320 0.000 0.000 0.207 47 K C 1.434 178.040 176.600 0.009 0.000 1.049 47 K CA 1.967 58.259 56.287 0.008 0.000 0.931 47 K CB -0.105 32.405 32.500 0.016 0.000 0.714 47 K HN 0.714 nan 8.250 nan 0.000 0.440 48 E N 0.514 120.721 120.200 0.011 0.000 2.008 48 E HA -0.088 4.262 4.350 0.000 0.000 0.191 48 E C -0.057 176.546 176.600 0.005 0.000 0.986 48 E CA 0.719 57.125 56.400 0.010 0.000 0.807 48 E CB -0.031 29.677 29.700 0.013 0.000 0.766 48 E HN 0.268 nan 8.360 nan 0.000 0.450 49 D N 0.244 120.646 120.400 0.003 0.000 2.336 49 D HA 0.141 4.781 4.640 0.000 0.000 0.249 49 D C 0.232 176.531 176.300 -0.002 0.000 1.213 49 D CA 0.066 54.066 54.000 0.000 0.000 0.870 49 D CB 1.518 42.318 40.800 -0.001 0.000 1.076 49 D HN 0.146 nan 8.370 nan 0.000 0.483 50 A N 3.812 126.631 122.820 -0.003 0.000 2.066 50 A HA -0.158 4.162 4.320 0.000 0.000 0.218 50 A C 2.016 179.596 177.584 -0.007 0.000 1.157 50 A CA 0.838 52.873 52.037 -0.005 0.000 0.670 50 A CB -0.027 18.970 19.000 -0.005 0.000 0.804 50 A HN 0.429 nan 8.150 nan 0.000 0.453 51 R N -0.213 120.283 120.500 -0.006 0.000 2.073 51 R HA -0.068 4.272 4.340 0.000 0.000 0.234 51 R C 1.704 177.999 176.300 -0.009 0.000 1.134 51 R CA 1.466 57.562 56.100 -0.007 0.000 0.952 51 R CB -0.454 29.842 30.300 -0.006 0.000 0.850 51 R HN 0.407 nan 8.270 nan 0.000 0.433 52 I N 1.278 121.843 120.570 -0.008 0.000 2.530 52 I HA -0.209 3.961 4.170 0.000 0.000 0.257 52 I C 2.244 178.355 176.117 -0.011 0.000 1.179 52 I CA 0.899 62.194 61.300 -0.009 0.000 1.440 52 I CB -0.976 37.020 38.000 -0.008 0.000 1.087 52 I HN 0.182 nan 8.210 nan 0.000 0.440 53 L N 1.261 122.477 121.223 -0.011 0.000 2.056 53 L HA -0.130 4.210 4.340 0.000 0.000 0.207 53 L C 2.384 179.245 176.870 -0.015 0.000 1.078 53 L CA 1.780 56.612 54.840 -0.013 0.000 0.749 53 L CB -0.703 41.349 42.059 -0.012 0.000 0.901 53 L HN 0.204 nan 8.230 nan 0.000 0.433 54 E N -0.614 119.578 120.200 -0.014 0.000 2.110 54 E HA -0.273 4.077 4.350 0.000 0.000 0.193 54 E C 2.068 178.659 176.600 -0.016 0.000 0.988 54 E CA 1.098 57.489 56.400 -0.015 0.000 0.804 54 E CB -0.041 29.651 29.700 -0.013 0.000 0.745 54 E HN 0.283 nan 8.360 nan 0.000 0.458 55 K N 1.308 121.699 120.400 -0.015 0.000 2.026 55 K HA -0.125 4.195 4.320 0.000 0.000 0.208 55 K C 1.924 178.514 176.600 -0.017 0.000 1.048 55 K CA 1.493 57.771 56.287 -0.015 0.000 0.929 55 K CB -0.428 32.063 32.500 -0.014 0.000 0.713 55 K HN 0.091 nan 8.250 nan 0.000 0.439 56 A N 0.339 123.149 122.820 -0.017 0.000 1.933 56 A HA -0.074 4.246 4.320 0.000 0.000 0.218 56 A C 2.339 179.907 177.584 -0.027 0.000 1.175 56 A CA 2.101 54.127 52.037 -0.018 0.000 0.628 56 A CB -1.008 17.982 19.000 -0.016 0.000 0.814 56 A HN 0.426 nan 8.150 nan 0.000 0.444 57 A N 0.237 123.040 122.820 -0.028 0.000 1.898 57 A HA -0.172 4.148 4.320 0.000 0.000 0.216 57 A C 2.212 179.772 177.584 -0.039 0.000 1.181 57 A CA 1.637 53.652 52.037 -0.036 0.000 0.620 57 A CB -0.606 18.375 19.000 -0.032 0.000 0.819 57 A HN 0.789 nan 8.150 nan 0.000 0.442 58 Q N -0.459 119.323 119.800 -0.030 0.000 2.137 58 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 58 Q C 1.532 177.514 176.000 -0.030 0.000 0.960 58 Q CA 1.359 57.146 55.803 -0.028 0.000 0.847 58 Q CB -0.457 28.269 28.738 -0.020 0.000 0.915 58 Q HN 0.725 nan 8.270 nan 0.000 0.448 59 E N 1.103 121.286 120.200 -0.028 0.000 2.110 59 E HA -0.130 4.220 4.350 0.000 0.000 0.193 59 E C 2.097 178.663 176.600 -0.056 0.000 0.988 59 E CA 0.873 57.257 56.400 -0.028 0.000 0.804 59 E CB -0.100 29.592 29.700 -0.013 0.000 0.745 59 E HN 0.308 nan 8.360 nan 0.000 0.458 60 L N 0.941 122.125 121.223 -0.066 0.000 2.093 60 L HA -0.058 4.282 4.340 0.000 0.000 0.208 60 L C 2.259 179.064 176.870 -0.110 0.000 1.085 60 L CA 1.747 56.526 54.840 -0.102 0.000 0.755 60 L CB -0.866 41.140 42.059 -0.089 0.000 0.904 60 L HN 0.042 nan 8.230 nan 0.000 0.435 61 A N 0.006 122.780 122.820 -0.077 0.000 1.933 61 A HA -0.202 4.118 4.320 0.000 0.000 0.218 61 A C 2.132 179.681 177.584 -0.059 0.000 1.175 61 A CA 1.587 53.584 52.037 -0.067 0.000 0.628 61 A CB -0.480 18.492 19.000 -0.047 0.000 0.814 61 A HN 0.450 nan 8.150 nan 0.000 0.444 62 L N 0.143 121.335 121.223 -0.051 0.000 2.023 62 L HA -0.122 4.218 4.340 0.000 0.000 0.205 62 L C 2.588 179.432 176.870 -0.043 0.000 1.073 62 L CA 1.978 56.798 54.840 -0.034 0.000 0.745 62 L CB -0.791 41.257 42.059 -0.019 0.000 0.900 62 L HN 0.642 nan 8.230 nan 0.000 0.435 63 I N -4.019 116.488 120.570 -0.105 0.000 2.286 63 I HA -0.252 3.918 4.170 0.000 0.000 0.248 63 I C 2.371 178.464 176.117 -0.040 0.000 1.115 63 I CA 2.035 63.223 61.300 -0.187 0.000 1.392 63 I CB -1.071 36.583 38.000 -0.577 0.000 1.065 63 I HN 0.227 nan 8.210 nan 0.000 0.418 64 T N 0.632 115.115 114.554 -0.118 0.000 3.055 64 T HA 0.170 4.520 4.350 0.000 0.000 0.265 64 T C 1.397 176.062 174.700 -0.059 0.000 1.111 64 T CA 0.984 62.976 62.100 -0.181 0.000 1.118 64 T CB -0.795 67.907 68.868 -0.278 0.000 0.909 64 T HN 0.850 nan 8.240 nan 0.000 0.501 65 G N 1.516 110.303 108.800 -0.021 0.000 2.323 65 G HA2 -0.223 3.737 3.960 0.000 0.000 0.292 65 G HA3 -0.223 3.737 3.960 0.000 0.000 0.292 65 G C -0.214 174.673 174.900 -0.021 0.000 1.040 65 G CA 0.962 46.063 45.100 0.001 0.000 0.942 65 G HN 0.730 nan 8.290 nan 0.000 0.506 66 Q N -1.622 118.150 119.800 -0.048 0.000 2.833 66 Q HA 0.517 4.857 4.340 0.000 0.000 0.340 66 Q C -0.942 175.026 176.000 -0.054 0.000 0.800 66 Q CA -1.016 54.755 55.803 -0.053 0.000 0.821 66 Q CB 0.953 29.643 28.738 -0.079 0.000 1.340 66 Q HN 0.267 nan 8.270 nan 0.000 0.515 67 K N 2.192 122.560 120.400 -0.054 0.000 2.213 67 K HA 0.474 4.794 4.320 0.000 0.000 0.270 67 K C -2.353 174.211 176.600 -0.059 0.000 1.002 67 K CA -1.603 54.655 56.287 -0.048 0.000 0.868 67 K CB 1.440 33.918 32.500 -0.037 0.000 1.093 67 K HN 0.347 nan 8.250 nan 0.000 0.454 68 P HA 0.266 nan 4.420 nan 0.000 0.276 68 P C -1.099 176.170 177.300 -0.050 0.000 1.261 68 P CA -0.494 62.570 63.100 -0.061 0.000 0.800 68 P CB 1.158 32.825 31.700 -0.055 0.000 1.066 69 A N -0.135 122.655 122.820 -0.050 0.000 2.583 69 A HA 0.722 5.042 4.320 0.000 0.000 0.289 69 A C -0.674 176.888 177.584 -0.037 0.000 1.151 69 A CA -0.472 51.540 52.037 -0.042 0.000 0.695 69 A CB 1.312 20.286 19.000 -0.043 0.000 1.290 69 A HN 0.412 nan 8.150 nan 0.000 0.419 70 V N -2.650 117.245 119.914 -0.031 0.000 3.046 70 V HA 0.982 5.102 4.120 0.000 0.000 0.316 70 V C -0.324 175.754 176.094 -0.026 0.000 1.104 70 V CA 0.001 62.285 62.300 -0.027 0.000 1.006 70 V CB 1.663 33.473 31.823 -0.022 0.000 1.058 70 V HN 1.724 nan 8.190 nan 0.000 0.440 71 T N 1.738 116.278 114.554 -0.023 0.000 4.096 71 T HA 0.397 4.747 4.350 0.000 0.000 0.336 71 T C -0.438 174.251 174.700 -0.018 0.000 0.820 71 T CA -0.586 61.501 62.100 -0.021 0.000 0.986 71 T CB 0.480 69.334 68.868 -0.024 0.000 1.077 71 T HN 0.988 nan 8.240 nan 0.000 0.466 72 R N 2.098 122.589 120.500 -0.015 0.000 2.649 72 R HA 0.786 5.126 4.340 0.000 0.000 0.270 72 R C 1.119 177.413 176.300 -0.010 0.000 1.105 72 R CA -0.407 55.686 56.100 -0.012 0.000 1.193 72 R CB 0.505 30.800 30.300 -0.009 0.000 1.120 72 R HN 0.687 nan 8.270 nan 0.000 0.561 73 A N 0.832 123.647 122.820 -0.007 0.000 2.296 73 A HA 0.181 4.501 4.320 0.000 0.000 0.276 73 A C 0.693 178.275 177.584 -0.003 0.000 1.356 73 A CA 0.368 52.402 52.037 -0.005 0.000 0.825 73 A CB 0.300 19.299 19.000 -0.001 0.000 1.308 73 A HN 0.758 nan 8.150 nan 0.000 0.515 74 K N -3.252 117.148 120.400 -0.001 0.000 2.614 74 K HA 0.152 4.472 4.320 0.000 0.000 0.183 74 K C -0.565 176.036 176.600 0.002 0.000 1.792 74 K CA 0.276 56.563 56.287 -0.000 0.000 1.211 74 K CB 0.658 33.156 32.500 -0.003 0.000 1.735 74 K HN 0.359 nan 8.250 nan 0.000 0.587 75 K N 1.058 121.461 120.400 0.004 0.000 3.146 75 K HA 0.370 4.690 4.320 0.000 0.000 0.168 75 K C -0.964 175.643 176.600 0.012 0.000 1.075 75 K CA -0.190 56.101 56.287 0.006 0.000 0.843 75 K CB 1.423 33.925 32.500 0.005 0.000 1.002 75 K HN -0.019 nan 8.250 nan 0.000 0.597 76 S N 0.761 116.470 115.700 0.015 0.000 2.713 76 S HA 0.493 4.963 4.470 0.000 0.000 0.277 76 S C 0.371 174.993 174.600 0.035 0.000 1.168 76 S CA -0.639 57.575 58.200 0.024 0.000 0.994 76 S CB 0.702 63.916 63.200 0.022 0.000 1.054 76 S HN 0.244 nan 8.310 nan 0.000 0.555 77 I N 3.356 123.959 120.570 0.056 0.000 2.278 77 I HA 0.107 4.277 4.170 0.000 0.000 0.296 77 I C 1.700 177.860 176.117 0.071 0.000 1.121 77 I CA 0.099 61.449 61.300 0.084 0.000 1.267 77 I CB -0.422 37.671 38.000 0.155 0.000 1.447 77 I HN 0.715 nan 8.210 nan 0.000 0.509 78 S N 5.145 120.868 115.700 0.038 0.000 2.380 78 S HA -0.276 4.194 4.470 0.000 0.000 0.229 78 S C 1.445 176.041 174.600 -0.006 0.000 1.043 78 S CA 1.608 59.816 58.200 0.014 0.000 1.038 78 S CB -0.412 62.789 63.200 0.002 0.000 0.872 78 S HN 0.633 nan 8.310 nan 0.000 0.456 79 N N 1.231 119.928 118.700 -0.006 0.000 2.166 79 N HA 0.039 4.779 4.740 0.000 0.000 0.186 79 N C 0.420 175.783 175.510 -0.246 0.000 1.019 79 N CA 1.080 54.066 53.050 -0.108 0.000 0.856 79 N CB -0.483 37.968 38.487 -0.061 0.000 0.993 79 N HN 0.567 nan 8.380 nan 0.000 0.426 80 F N 0.397 120.346 119.950 -0.002 0.000 2.928 80 F HA 0.317 4.844 4.527 0.000 0.000 0.337 80 F C 0.044 175.843 175.800 -0.003 0.000 1.259 80 F CA -0.545 57.454 58.000 -0.002 0.000 1.267 80 F CB 0.167 39.165 39.000 -0.002 0.000 0.986 80 F HN -0.196 nan 8.300 nan 0.000 0.507 81 K N 0.055 120.511 120.400 0.093 0.000 3.281 81 K HA -0.191 4.129 4.320 0.000 0.000 0.295 81 K C -0.613 176.025 176.600 0.063 0.000 1.233 81 K CA 0.570 56.895 56.287 0.063 0.000 0.866 81 K CB -1.938 30.603 32.500 0.069 0.000 1.265 81 K HN 0.345 nan 8.250 nan 0.000 0.482 82 L N -0.181 121.084 121.223 0.070 0.000 2.333 82 L HA 0.559 4.899 4.340 0.000 0.000 0.263 82 L C 1.190 178.082 176.870 0.037 0.000 1.014 82 L CA -1.016 53.854 54.840 0.050 0.000 0.820 82 L CB 1.871 43.962 42.059 0.053 0.000 1.352 82 L HN 0.153 nan 8.230 nan 0.000 0.421 83 R N 0.416 120.931 120.500 0.024 0.000 4.870 83 R HA 0.395 4.735 4.340 0.000 0.000 0.117 83 R C 0.257 176.564 176.300 0.012 0.000 0.874 83 R CA -0.411 55.700 56.100 0.017 0.000 0.913 83 R CB 0.300 30.607 30.300 0.013 0.000 1.441 83 R HN 0.359 nan 8.270 nan 0.000 0.411 84 K N 0.540 120.946 120.400 0.009 0.000 2.479 84 K HA 0.435 4.755 4.320 0.000 0.000 0.284 84 K C -0.544 176.058 176.600 0.003 0.000 0.968 84 K CA -0.094 56.197 56.287 0.005 0.000 1.226 84 K CB 0.446 32.948 32.500 0.004 0.000 3.370 84 K HN 0.289 nan 8.250 nan 0.000 1.103 85 G N 1.201 110.002 108.800 0.001 0.000 2.770 85 G HA2 0.451 4.411 3.960 0.000 0.000 0.307 85 G HA3 0.451 4.411 3.960 0.000 0.000 0.307 85 G C -0.224 174.675 174.900 -0.001 0.000 0.863 85 G CA 0.008 45.107 45.100 -0.001 0.000 1.595 85 G HN 0.403 nan 8.290 nan 0.000 0.496 86 M N 1.527 121.127 119.600 -0.000 0.000 1.603 86 M HA 0.258 4.738 4.480 0.000 0.000 0.182 86 M C -1.897 174.403 176.300 -0.000 0.000 1.205 86 M CA 0.105 55.405 55.300 0.000 0.000 0.819 86 M CB -0.624 31.978 32.600 0.002 0.000 1.640 86 M HN 0.146 nan 8.290 nan 0.000 0.613 87 P HA 0.248 nan 4.420 nan 0.000 0.212 87 P C -0.360 176.937 177.300 -0.004 0.000 1.180 87 P CA 0.851 63.952 63.100 0.001 0.000 0.770 87 P CB 0.266 31.968 31.700 0.004 0.000 0.568 88 I N -4.343 116.222 120.570 -0.008 0.000 2.768 88 I HA 0.577 4.747 4.170 0.000 0.000 0.298 88 I C -1.747 174.359 176.117 -0.018 0.000 1.672 88 I CA -0.193 61.099 61.300 -0.013 0.000 0.962 88 I CB 1.371 39.364 38.000 -0.013 0.000 1.409 88 I HN 0.369 nan 8.210 nan 0.000 0.549 89 G N 5.812 114.599 108.800 -0.021 0.000 2.760 89 G HA2 0.569 4.529 3.960 0.000 0.000 0.296 89 G HA3 0.569 4.529 3.960 0.000 0.000 0.296 89 G C -2.249 172.635 174.900 -0.028 0.000 1.427 89 G CA -0.535 44.550 45.100 -0.025 0.000 1.109 89 G HN 0.558 nan 8.290 nan 0.000 0.553 90 L N 1.651 122.856 121.223 -0.030 0.000 2.357 90 L HA 0.788 5.128 4.340 0.000 0.000 0.273 90 L C 0.135 176.980 176.870 -0.042 0.000 1.080 90 L CA -0.527 54.292 54.840 -0.035 0.000 0.803 90 L CB 1.614 43.652 42.059 -0.035 0.000 1.174 90 L HN 0.729 nan 8.230 nan 0.000 0.443 91 R N 2.314 122.784 120.500 -0.049 0.000 2.629 91 R HA 0.576 4.916 4.340 0.000 0.000 0.266 91 R C -2.273 173.983 176.300 -0.073 0.000 1.051 91 R CA -0.495 55.570 56.100 -0.059 0.000 0.895 91 R CB 2.278 32.547 30.300 -0.050 0.000 1.246 91 R HN 0.381 nan 8.270 nan 0.000 0.459 92 V N 3.085 122.942 119.914 -0.094 0.000 2.671 92 V HA 0.355 4.475 4.120 0.000 0.000 0.292 92 V C -1.259 174.754 176.094 -0.136 0.000 1.115 92 V CA -0.196 62.036 62.300 -0.113 0.000 0.918 92 V CB 2.094 33.836 31.823 -0.135 0.000 1.036 92 V HN 0.852 nan 8.190 nan 0.000 0.445 93 T N 8.425 122.912 114.554 -0.111 0.000 2.845 93 T HA 0.689 5.039 4.350 0.000 0.000 0.288 93 T C -0.283 174.341 174.700 -0.126 0.000 0.980 93 T CA -0.157 61.874 62.100 -0.114 0.000 1.071 93 T CB 0.892 69.711 68.868 -0.082 0.000 0.941 93 T HN 0.890 nan 8.240 nan 0.000 0.487 94 L N 1.369 122.501 121.223 -0.151 0.000 2.408 94 L HA 0.851 5.191 4.340 0.000 0.000 0.268 94 L C -0.495 176.294 176.870 -0.134 0.000 0.986 94 L CA -1.242 53.511 54.840 -0.145 0.000 0.820 94 L CB 2.048 43.990 42.059 -0.196 0.000 1.303 94 L HN 0.498 nan 8.230 nan 0.000 0.411 95 R N 1.020 121.458 120.500 -0.104 0.000 3.176 95 R HA 0.648 4.988 4.340 0.000 0.000 0.247 95 R C -0.476 175.777 176.300 -0.078 0.000 1.382 95 R CA -0.648 55.386 56.100 -0.111 0.000 1.040 95 R CB 0.861 31.120 30.300 -0.068 0.000 1.426 95 R HN 0.889 nan 8.270 nan 0.000 0.485 96 R N 0.557 121.041 120.500 -0.027 0.000 3.630 96 R HA -0.299 4.041 4.340 0.000 0.000 0.547 96 R C 0.596 177.003 176.300 0.178 0.000 0.241 96 R CA 1.881 58.042 56.100 0.101 0.000 1.698 96 R CB -1.861 28.496 30.300 0.096 0.000 0.916 96 R HN 0.850 nan 8.270 nan 0.000 0.601 97 D N 1.502 122.039 120.400 0.228 0.000 2.084 97 D HA -0.219 4.421 4.640 0.000 0.000 0.194 97 D C 1.868 178.305 176.300 0.229 0.000 0.990 97 D CA 2.160 56.344 54.000 0.306 0.000 0.826 97 D CB -0.689 40.219 40.800 0.180 0.000 0.971 97 D HN 0.643 nan 8.370 nan 0.000 0.453 98 R N 1.065 121.634 120.500 0.114 0.000 2.249 98 R HA -0.085 4.255 4.340 0.000 0.000 0.230 98 R C 2.210 178.551 176.300 0.068 0.000 1.121 98 R CA 0.904 57.054 56.100 0.084 0.000 0.997 98 R CB -1.227 29.092 30.300 0.031 0.000 0.867 98 R HN 0.415 nan 8.270 nan 0.000 0.465 99 M N 0.035 119.625 119.600 -0.016 0.000 2.123 99 M HA -0.071 4.409 4.480 0.000 0.000 0.263 99 M C 1.370 177.624 176.300 -0.077 0.000 1.069 99 M CA 1.784 56.999 55.300 -0.142 0.000 1.133 99 M CB -0.189 32.177 32.600 -0.390 0.000 1.356 99 M HN 0.122 nan 8.290 nan 0.000 0.415 100 W N 1.251 122.615 121.300 0.107 0.000 2.381 100 W HA -0.081 4.579 4.660 0.000 0.000 0.301 100 W C 2.279 178.854 176.519 0.094 0.000 1.205 100 W CA 1.279 58.682 57.345 0.095 0.000 1.285 100 W CB -0.635 28.866 29.460 0.068 0.000 1.133 100 W HN 0.359 nan 8.180 nan 0.000 0.521 101 I N -2.569 118.185 120.570 0.306 0.000 2.361 101 I HA -0.237 3.933 4.170 0.000 0.000 0.251 101 I C 2.280 178.513 176.117 0.193 0.000 1.133 101 I CA 1.544 62.967 61.300 0.205 0.000 1.413 101 I CB -0.921 37.177 38.000 0.163 0.000 1.073 101 I HN 0.032 nan 8.210 nan 0.000 0.424 102 F N 1.846 121.838 119.950 0.071 0.000 2.187 102 F HA 0.037 4.564 4.527 0.000 0.000 0.295 102 F C 2.099 177.953 175.800 0.091 0.000 1.091 102 F CA 1.358 59.395 58.000 0.062 0.000 1.308 102 F CB -0.062 38.948 39.000 0.018 0.000 1.030 102 F HN -0.076 nan 8.300 nan 0.000 0.487 103 L N 0.174 121.472 121.223 0.124 0.000 2.191 103 L HA -0.197 4.143 4.340 0.000 0.000 0.212 103 L C 2.280 179.098 176.870 -0.087 0.000 1.103 103 L CA 1.425 56.275 54.840 0.016 0.000 0.769 103 L CB -0.663 41.472 42.059 0.127 0.000 0.908 103 L HN 0.203 nan 8.230 nan 0.000 0.438 104 E N 0.917 121.105 120.200 -0.019 0.000 2.028 104 E HA -0.194 4.156 4.350 0.000 0.000 0.191 104 E C 2.055 178.592 176.600 -0.106 0.000 0.988 104 E CA 1.338 57.713 56.400 -0.041 0.000 0.799 104 E CB 0.064 29.776 29.700 0.021 0.000 0.755 104 E HN 0.273 nan 8.360 nan 0.000 0.447 105 K N -0.068 120.265 120.400 -0.112 0.000 2.280 105 K HA -0.142 4.178 4.320 0.000 0.000 0.202 105 K C 1.944 178.415 176.600 -0.216 0.000 1.047 105 K CA 0.695 56.913 56.287 -0.114 0.000 0.942 105 K CB -0.103 32.383 32.500 -0.023 0.000 0.739 105 K HN 0.118 nan 8.250 nan 0.000 0.457 106 L N 1.191 122.233 121.223 -0.302 0.000 1.982 106 L HA -0.095 4.245 4.340 0.000 0.000 0.206 106 L C 1.698 178.385 176.870 -0.305 0.000 1.078 106 L CA 1.600 56.241 54.840 -0.331 0.000 0.749 106 L CB -0.408 41.476 42.059 -0.293 0.000 0.894 106 L HN 0.111 nan 8.230 nan 0.000 0.436 107 L N -2.659 118.387 121.223 -0.296 0.000 2.612 107 L HA 0.219 4.559 4.340 0.000 0.000 0.230 107 L C 1.129 177.852 176.870 -0.246 0.000 1.140 107 L CA 0.632 55.289 54.840 -0.306 0.000 0.896 107 L CB -0.770 41.062 42.059 -0.379 0.000 1.065 107 L HN 0.326 nan 8.230 nan 0.000 0.447 108 N N -1.381 117.191 118.700 -0.214 0.000 2.166 108 N HA 0.193 4.933 4.740 0.000 0.000 0.213 108 N C 0.784 176.199 175.510 -0.159 0.000 1.222 108 N CA -0.002 52.951 53.050 -0.162 0.000 0.900 108 N CB 1.312 39.729 38.487 -0.116 0.000 1.055 108 N HN 0.115 nan 8.380 nan 0.000 0.515 109 V N -0.555 119.240 119.914 -0.198 0.000 3.359 109 V HA 0.224 4.344 4.120 0.000 0.000 0.204 109 V C 1.668 177.600 176.094 -0.270 0.000 1.410 109 V CA 0.638 62.826 62.300 -0.186 0.000 1.303 109 V CB -0.177 31.570 31.823 -0.125 0.000 1.198 109 V HN 0.113 nan 8.190 nan 0.000 0.531 110 A N 0.543 123.138 122.820 -0.376 0.000 1.841 110 A HA -0.087 4.233 4.320 0.000 0.000 0.214 110 A C 2.079 179.390 177.584 -0.456 0.000 1.195 110 A CA 1.997 53.711 52.037 -0.539 0.000 0.611 110 A CB -0.643 17.858 19.000 -0.831 0.000 0.835 110 A HN 0.432 nan 8.150 nan 0.000 0.443 111 L N -0.418 120.510 121.223 -0.491 0.000 2.042 111 L HA -0.136 4.204 4.340 0.000 0.000 0.210 111 L C -0.419 175.940 176.870 -0.850 0.000 1.076 111 L CA 1.526 55.909 54.840 -0.762 0.000 0.749 111 L CB -1.664 39.909 42.059 -0.811 0.000 0.893 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 P HA -0.192 nan 4.420 nan 0.000 0.211 112 P C 0.650 177.816 177.300 -0.222 0.000 1.179 112 P CA 1.407 64.303 63.100 -0.340 0.000 0.910 112 P CB -0.165 31.401 31.700 -0.223 0.000 0.785 113 R N -0.425 119.964 120.500 -0.185 0.000 2.823 113 R HA 0.214 4.554 4.340 0.000 0.000 0.250 113 R C 0.220 176.468 176.300 -0.086 0.000 1.332 113 R CA 0.005 56.039 56.100 -0.109 0.000 1.259 113 R CB -1.309 28.935 30.300 -0.093 0.000 1.225 113 R HN 0.182 nan 8.270 nan 0.000 0.545 114 I N 2.482 123.001 120.570 -0.085 0.000 2.638 114 I HA 0.063 4.233 4.170 0.000 0.000 0.286 114 I C 0.254 176.412 176.117 0.068 0.000 1.088 114 I CA -1.110 60.192 61.300 0.004 0.000 1.397 114 I CB 0.820 38.874 38.000 0.089 0.000 1.414 114 I HN 0.236 nan 8.210 nan 0.000 0.566 115 R N 4.714 125.250 120.500 0.060 0.000 2.543 115 R HA 0.030 4.370 4.340 0.000 0.000 0.348 115 R C -0.495 175.849 176.300 0.073 0.000 0.981 115 R CA -0.032 56.102 56.100 0.055 0.000 1.019 115 R CB -1.112 29.215 30.300 0.044 0.000 0.944 115 R HN 0.427 nan 8.270 nan 0.000 0.425 116 D N 1.344 121.786 120.400 0.071 0.000 2.735 116 D HA -0.249 4.391 4.640 0.000 0.000 0.235 116 D C -0.705 175.649 176.300 0.089 0.000 1.175 116 D CA 0.659 54.699 54.000 0.066 0.000 0.683 116 D CB -0.891 39.928 40.800 0.031 0.000 1.008 116 D HN 0.523 nan 8.370 nan 0.000 0.416 117 F N 0.431 120.373 119.950 -0.013 0.000 2.563 117 F HA 0.095 4.622 4.527 0.000 0.000 0.363 117 F C 1.702 177.501 175.800 -0.003 0.000 1.123 117 F CA 0.552 58.544 58.000 -0.014 0.000 1.307 117 F CB 0.522 39.505 39.000 -0.028 0.000 1.115 117 F HN -0.010 nan 8.300 nan 0.000 0.592 118 R N 2.527 122.580 120.500 -0.744 0.000 2.492 118 R HA 0.456 4.796 4.340 0.000 0.000 0.219 118 R C 0.202 176.151 176.300 -0.585 0.000 0.886 118 R CA 0.020 55.854 56.100 -0.445 0.000 1.003 118 R CB 0.820 30.967 30.300 -0.255 0.000 1.345 118 R HN 0.871 nan 8.270 nan 0.000 0.631 119 G N 0.719 108.814 108.800 -1.173 0.000 2.359 119 G HA2 0.099 4.059 3.960 0.000 0.000 0.314 119 G HA3 0.099 4.059 3.960 0.000 0.000 0.314 119 G C -1.749 172.920 174.900 -0.384 0.000 1.364 119 G CA -1.140 43.585 45.100 -0.625 0.000 0.978 119 G HN -0.035 nan 8.290 nan 0.000 0.615 120 L N 1.229 122.407 121.223 -0.076 0.000 2.265 120 L HA 0.367 4.708 4.340 0.000 0.000 0.288 120 L C 1.065 178.048 176.870 0.189 0.000 1.058 120 L CA -0.750 54.109 54.840 0.032 0.000 0.809 120 L CB 1.372 43.367 42.059 -0.108 0.000 1.179 120 L HN 0.677 nan 8.230 nan 0.000 0.429 121 N N 5.879 124.680 118.700 0.169 0.000 2.414 121 N HA 0.003 4.743 4.740 0.000 0.000 0.268 121 N C -1.529 174.189 175.510 0.346 0.000 1.286 121 N CA -1.070 52.095 53.050 0.192 0.000 0.896 121 N CB 1.026 39.570 38.487 0.096 0.000 1.093 121 N HN 0.425 nan 8.380 nan 0.000 0.480 122 P HA -0.041 nan 4.420 nan 0.000 0.234 122 P C -0.099 177.497 177.300 0.493 0.000 1.167 122 P CA 0.876 64.275 63.100 0.497 0.000 0.763 122 P CB 0.258 32.125 31.700 0.278 0.000 0.835 123 N N -0.603 118.274 118.700 0.296 0.000 2.446 123 N HA -0.016 4.724 4.740 0.000 0.000 0.179 123 N C 1.133 176.747 175.510 0.174 0.000 1.054 123 N CA 0.527 53.713 53.050 0.226 0.000 0.905 123 N CB -0.680 37.877 38.487 0.118 0.000 0.973 123 N HN -0.027 nan 8.380 nan 0.000 0.448 124 S N 0.443 116.180 115.700 0.062 0.000 2.894 124 S HA 0.093 4.563 4.470 0.000 0.000 0.231 124 S C -0.216 174.139 174.600 -0.409 0.000 0.971 124 S CA 0.102 58.148 58.200 -0.256 0.000 1.005 124 S CB -0.767 62.110 63.200 -0.538 0.000 0.799 124 S HN 0.173 nan 8.310 nan 0.000 0.527 125 F N 2.390 122.357 119.950 0.028 0.000 2.404 125 F HA 0.197 4.724 4.527 0.000 0.000 0.345 125 F C 1.243 177.045 175.800 0.002 0.000 1.110 125 F CA -1.426 56.613 58.000 0.065 0.000 1.130 125 F CB 0.732 39.797 39.000 0.109 0.000 1.129 125 F HN 0.108 nan 8.300 nan 0.000 0.500 126 D N 0.978 121.470 120.400 0.153 0.000 2.379 126 D HA 0.026 4.666 4.640 0.000 0.000 0.243 126 D C 1.713 178.068 176.300 0.092 0.000 1.088 126 D CA 0.898 54.945 54.000 0.078 0.000 0.925 126 D CB -0.314 40.514 40.800 0.047 0.000 0.888 126 D HN 0.811 nan 8.370 nan 0.000 0.529 127 G N 0.119 109.000 108.800 0.135 0.000 2.458 127 G HA2 -0.388 3.572 3.960 0.000 0.000 0.237 127 G HA3 -0.388 3.572 3.960 0.000 0.000 0.237 127 G C 0.720 175.655 174.900 0.058 0.000 1.113 127 G CA 0.356 45.503 45.100 0.079 0.000 0.655 127 G HN 0.600 nan 8.290 nan 0.000 0.513 128 R N 0.711 121.253 120.500 0.071 0.000 2.523 128 R HA 0.508 4.848 4.340 0.000 0.000 0.216 128 R C 1.429 177.784 176.300 0.093 0.000 1.279 128 R CA 0.170 56.303 56.100 0.056 0.000 1.015 128 R CB -0.118 30.209 30.300 0.045 0.000 1.756 128 R HN 0.385 nan 8.270 nan 0.000 0.528 129 G N 1.349 110.197 108.800 0.081 0.000 3.741 129 G HA2 0.179 4.139 3.960 0.000 0.000 0.263 129 G HA3 0.179 4.139 3.960 0.000 0.000 0.263 129 G C -0.725 174.262 174.900 0.145 0.000 1.175 129 G CA -0.243 44.921 45.100 0.107 0.000 1.642 129 G HN 0.418 nan 8.290 nan 0.000 0.644 130 N N -0.442 118.376 118.700 0.198 0.000 2.610 130 N HA 0.389 5.129 4.740 0.000 0.000 0.264 130 N C -2.097 173.535 175.510 0.204 0.000 1.348 130 N CA -0.553 52.596 53.050 0.166 0.000 0.819 130 N CB 2.282 40.819 38.487 0.083 0.000 1.521 130 N HN 0.149 nan 8.380 nan 0.000 0.497 131 Y N 0.372 120.636 120.300 -0.059 0.000 2.457 131 Y HA 0.410 4.960 4.550 0.000 0.000 0.343 131 Y C -1.450 174.351 175.900 -0.165 0.000 0.994 131 Y CA -0.620 57.348 58.100 -0.221 0.000 1.031 131 Y CB 1.438 39.671 38.460 -0.377 0.000 1.246 131 Y HN 0.404 nan 8.280 nan 0.000 0.449 132 N N 7.071 125.329 118.700 -0.737 0.000 2.296 132 N HA 0.605 5.345 4.740 0.000 0.000 0.294 132 N C -1.758 173.382 175.510 -0.617 0.000 1.033 132 N CA -0.625 52.148 53.050 -0.462 0.000 0.839 132 N CB 2.721 41.043 38.487 -0.275 0.000 1.395 132 N HN 0.705 nan 8.380 nan 0.000 0.479 133 L N -1.944 119.126 121.223 -0.256 0.000 2.409 133 L HA 0.917 5.257 4.340 0.000 0.000 0.262 133 L C -0.031 176.827 176.870 -0.020 0.000 0.992 133 L CA -1.007 53.760 54.840 -0.121 0.000 0.817 133 L CB 2.055 44.176 42.059 0.104 0.000 1.350 133 L HN 0.423 nan 8.230 nan 0.000 0.411 134 G N 1.909 110.705 108.800 -0.006 0.000 2.417 134 G HA2 0.747 4.707 3.960 0.000 0.000 0.334 134 G HA3 0.747 4.707 3.960 0.000 0.000 0.334 134 G C -1.313 173.619 174.900 0.054 0.000 1.150 134 G CA -0.661 44.450 45.100 0.018 0.000 0.923 134 G HN 0.449 nan 8.290 nan 0.000 0.485 135 L N 0.944 122.205 121.223 0.064 0.000 2.482 135 L HA 0.535 4.875 4.340 0.000 0.000 0.263 135 L C 0.823 177.733 176.870 0.067 0.000 0.957 135 L CA -0.843 54.044 54.840 0.077 0.000 0.836 135 L CB 2.056 44.181 42.059 0.111 0.000 1.324 135 L HN 0.432 nan 8.230 nan 0.000 0.406 136 R N 0.900 121.433 120.500 0.056 0.000 1.967 136 R HA 0.222 4.562 4.340 0.000 0.000 0.184 136 R C -0.310 176.026 176.300 0.061 0.000 1.350 136 R CA 0.085 56.214 56.100 0.049 0.000 1.232 136 R CB -0.103 30.220 30.300 0.039 0.000 0.813 136 R HN 0.648 nan 8.270 nan 0.000 0.512 137 E N 2.576 122.809 120.200 0.055 0.000 2.529 137 E HA -0.107 4.243 4.350 0.000 0.000 0.259 137 E C 1.170 177.827 176.600 0.096 0.000 0.966 137 E CA 0.114 56.553 56.400 0.065 0.000 0.937 137 E CB 0.432 30.165 29.700 0.055 0.000 0.923 137 E HN 0.309 nan 8.360 nan 0.000 0.468 138 Q N 3.438 123.319 119.800 0.135 0.000 2.384 138 Q HA -0.062 4.278 4.340 0.000 0.000 0.207 138 Q C 1.421 177.596 176.000 0.291 0.000 0.904 138 Q CA 0.509 56.466 55.803 0.257 0.000 0.933 138 Q CB -0.059 28.804 28.738 0.208 0.000 1.077 138 Q HN 0.590 nan 8.270 nan 0.000 0.522 139 L N -0.265 121.054 121.223 0.160 0.000 2.551 139 L HA 0.086 4.426 4.340 0.000 0.000 0.228 139 L C 2.194 179.128 176.870 0.107 0.000 1.153 139 L CA 0.961 55.887 54.840 0.144 0.000 0.851 139 L CB -1.377 40.752 42.059 0.116 0.000 0.959 139 L HN 0.231 nan 8.230 nan 0.000 0.451 140 I N -3.998 116.586 120.570 0.024 0.000 2.850 140 I HA -0.021 4.149 4.170 0.000 0.000 0.266 140 I C 0.478 176.463 176.117 -0.220 0.000 1.257 140 I CA 0.270 61.495 61.300 -0.126 0.000 1.465 140 I CB -0.682 37.178 38.000 -0.233 0.000 1.091 140 I HN -0.012 nan 8.210 nan 0.000 0.467 141 F N 2.158 122.107 119.950 -0.003 0.000 2.382 141 F HA 0.322 4.849 4.527 0.000 0.000 0.331 141 F C -1.024 174.772 175.800 -0.006 0.000 1.121 141 F CA -2.043 55.948 58.000 -0.015 0.000 1.183 141 F CB -0.064 38.945 39.000 0.014 0.000 1.207 141 F HN -0.263 nan 8.300 nan 0.000 0.555 142 P HA -0.216 nan 4.420 nan 0.000 0.210 142 P C 1.323 178.678 177.300 0.092 0.000 1.185 142 P CA 1.837 64.992 63.100 0.091 0.000 0.924 142 P CB -0.022 31.722 31.700 0.074 0.000 0.786 143 E N -0.259 119.998 120.200 0.094 0.000 2.331 143 E HA -0.126 4.224 4.350 0.000 0.000 0.199 143 E C 0.571 177.213 176.600 0.070 0.000 1.008 143 E CA 0.769 57.210 56.400 0.067 0.000 0.843 143 E CB -0.890 28.841 29.700 0.052 0.000 0.761 143 E HN 0.203 nan 8.360 nan 0.000 0.507 144 I N 4.021 124.651 120.570 0.099 0.000 2.505 144 I HA -0.004 4.166 4.170 0.000 0.000 0.287 144 I C 0.701 176.871 176.117 0.089 0.000 1.104 144 I CA 0.151 61.507 61.300 0.093 0.000 1.387 144 I CB -0.042 38.036 38.000 0.130 0.000 1.404 144 I HN -0.054 nan 8.210 nan 0.000 0.528 145 T N 3.422 118.020 114.554 0.072 0.000 2.889 145 T HA 0.171 4.521 4.350 0.000 0.000 0.291 145 T C 0.954 175.718 174.700 0.107 0.000 0.995 145 T CA -0.476 61.677 62.100 0.088 0.000 1.092 145 T CB 1.386 70.293 68.868 0.065 0.000 0.954 145 T HN 0.520 nan 8.240 nan 0.000 0.506 146 Y N 2.515 122.827 120.300 0.020 0.000 2.163 146 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 146 Y C 1.472 177.382 175.900 0.016 0.000 1.136 146 Y CA 1.832 59.943 58.100 0.018 0.000 1.147 146 Y CB -0.282 38.186 38.460 0.013 0.000 0.987 146 Y HN 0.795 nan 8.280 nan 0.000 0.509 147 D N -0.535 119.925 120.400 0.100 0.000 2.885 147 D HA 0.094 4.734 4.640 0.000 0.000 0.234 147 D C 0.584 176.868 176.300 -0.027 0.000 1.129 147 D CA 0.295 54.302 54.000 0.012 0.000 0.991 147 D CB 0.328 41.181 40.800 0.088 0.000 1.137 147 D HN 0.455 nan 8.370 nan 0.000 0.459 148 M N -0.338 119.217 119.600 -0.075 0.000 1.730 148 M HA 0.064 4.544 4.480 0.000 0.000 0.296 148 M C -0.798 175.463 176.300 -0.066 0.000 0.923 148 M CA 0.151 55.424 55.300 -0.046 0.000 1.068 148 M CB 1.013 33.606 32.600 -0.012 0.000 2.061 148 M HN -0.012 nan 8.290 nan 0.000 0.742 149 V N 1.854 121.705 119.914 -0.104 0.000 2.403 149 V HA 0.233 4.353 4.120 0.000 0.000 0.265 149 V C 0.781 176.808 176.094 -0.111 0.000 1.034 149 V CA 0.219 62.463 62.300 -0.094 0.000 1.036 149 V CB -0.489 31.278 31.823 -0.094 0.000 1.032 149 V HN 0.570 nan 8.190 nan 0.000 0.478 150 D N 3.746 124.105 120.400 -0.069 0.000 2.348 150 D HA 0.175 4.815 4.640 0.000 0.000 0.216 150 D C 0.575 176.844 176.300 -0.051 0.000 0.970 150 D CA 1.129 55.094 54.000 -0.059 0.000 0.889 150 D CB 0.582 41.360 40.800 -0.037 0.000 0.912 150 D HN 0.960 nan 8.370 nan 0.000 0.524 151 A N 0.059 122.851 122.820 -0.047 0.000 2.577 151 A HA 0.431 4.751 4.320 0.000 0.000 0.297 151 A C -0.694 176.877 177.584 -0.020 0.000 1.060 151 A CA -0.776 51.243 52.037 -0.031 0.000 0.697 151 A CB 0.621 19.611 19.000 -0.018 0.000 1.281 151 A HN 0.094 nan 8.150 nan 0.000 0.402 152 L N 3.098 124.315 121.223 -0.010 0.000 2.650 152 L HA 0.141 4.481 4.340 0.000 0.000 0.239 152 L C 1.283 178.163 176.870 0.018 0.000 1.412 152 L CA -0.197 54.648 54.840 0.009 0.000 1.219 152 L CB -0.887 41.182 42.059 0.018 0.000 1.534 152 L HN 0.735 nan 8.230 nan 0.000 0.430 153 R N -0.034 120.475 120.500 0.015 0.000 2.480 153 R HA 0.240 4.580 4.340 0.000 0.000 0.303 153 R C 0.352 176.673 176.300 0.034 0.000 0.985 153 R CA 0.009 56.119 56.100 0.016 0.000 1.051 153 R CB 0.158 30.463 30.300 0.009 0.000 0.935 153 R HN 0.246 nan 8.270 nan 0.000 0.410 154 G N 2.994 111.811 108.800 0.028 0.000 2.557 154 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 154 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 154 G C -0.503 174.422 174.900 0.041 0.000 1.237 154 G CA -0.807 44.318 45.100 0.041 0.000 0.978 154 G HN 0.732 nan 8.290 nan 0.000 0.498 155 M N -1.157 118.476 119.600 0.055 0.000 2.822 155 M HA 0.475 4.955 4.480 0.000 0.000 0.275 155 M C -2.436 173.902 176.300 0.063 0.000 1.084 155 M CA -1.191 54.139 55.300 0.049 0.000 0.814 155 M CB 1.602 34.236 32.600 0.056 0.000 1.693 155 M HN 0.494 nan 8.290 nan 0.000 0.531 156 D N 1.239 121.663 120.400 0.041 0.000 2.619 156 D HA 0.807 5.447 4.640 0.000 0.000 0.241 156 D C -0.716 175.608 176.300 0.040 0.000 1.087 156 D CA -0.541 53.484 54.000 0.041 0.000 0.851 156 D CB 1.513 42.315 40.800 0.003 0.000 1.474 156 D HN 1.024 nan 8.370 nan 0.000 0.478 157 I N -2.201 118.411 120.570 0.069 0.000 2.797 157 I HA 0.950 5.120 4.170 0.000 0.000 0.307 157 I C -0.735 175.407 176.117 0.042 0.000 1.033 157 I CA -1.315 60.028 61.300 0.071 0.000 1.071 157 I CB 2.018 40.122 38.000 0.172 0.000 1.255 157 I HN 0.569 nan 8.210 nan 0.000 0.445 158 A N 3.101 125.936 122.820 0.026 0.000 2.483 158 A HA 0.907 5.227 4.320 0.000 0.000 0.286 158 A C -1.203 176.403 177.584 0.035 0.000 1.207 158 A CA -0.750 51.294 52.037 0.011 0.000 0.764 158 A CB 2.085 21.070 19.000 -0.025 0.000 1.341 158 A HN 1.064 nan 8.150 nan 0.000 0.428 159 V N 0.415 120.351 119.914 0.037 0.000 2.789 159 V HA 0.533 4.653 4.120 0.000 0.000 0.300 159 V C -1.468 174.645 176.094 0.031 0.000 1.184 159 V CA -0.396 61.923 62.300 0.033 0.000 0.930 159 V CB 1.602 33.459 31.823 0.056 0.000 1.041 159 V HN 0.956 nan 8.190 nan 0.000 0.430 160 V N 5.764 125.682 119.914 0.007 0.000 2.617 160 V HA 0.824 4.944 4.120 0.000 0.000 0.298 160 V C 0.381 176.486 176.094 0.018 0.000 1.048 160 V CA -0.054 62.256 62.300 0.015 0.000 0.964 160 V CB 1.959 33.781 31.823 -0.001 0.000 1.004 160 V HN 1.037 nan 8.190 nan 0.000 0.466 161 T N 0.543 115.122 114.554 0.041 0.000 2.868 161 T HA 0.236 4.586 4.350 0.000 0.000 0.306 161 T C 0.816 175.546 174.700 0.050 0.000 1.224 161 T CA 0.093 62.222 62.100 0.048 0.000 1.012 161 T CB 1.680 70.597 68.868 0.082 0.000 1.221 161 T HN 0.866 nan 8.240 nan 0.000 0.499 162 T N -0.803 113.781 114.554 0.050 0.000 3.155 162 T HA 0.233 4.583 4.350 0.000 0.000 0.264 162 T C 0.978 175.708 174.700 0.051 0.000 1.160 162 T CA 0.224 62.353 62.100 0.049 0.000 1.075 162 T CB -0.475 68.424 68.868 0.051 0.000 0.921 162 T HN 0.844 nan 8.240 nan 0.000 0.533 163 A N 1.123 123.978 122.820 0.058 0.000 2.531 163 A HA 0.244 4.564 4.320 0.000 0.000 0.236 163 A C 0.961 178.566 177.584 0.035 0.000 1.062 163 A CA -0.165 51.902 52.037 0.049 0.000 0.760 163 A CB 0.126 19.161 19.000 0.059 0.000 0.995 163 A HN 0.621 nan 8.150 nan 0.000 0.501 164 E N -0.141 120.067 120.200 0.013 0.000 2.511 164 E HA 0.086 4.436 4.350 0.000 0.000 0.209 164 E C -0.139 176.447 176.600 -0.023 0.000 0.986 164 E CA 0.697 57.100 56.400 0.005 0.000 0.974 164 E CB 0.628 30.334 29.700 0.010 0.000 1.030 164 E HN 0.844 nan 8.360 nan 0.000 0.490 165 T N -1.314 113.204 114.554 -0.059 0.000 2.912 165 T HA 0.094 4.444 4.350 0.000 0.000 0.299 165 T C 0.441 175.065 174.700 -0.127 0.000 1.052 165 T CA -0.918 61.126 62.100 -0.094 0.000 0.996 165 T CB 1.796 70.579 68.868 -0.143 0.000 1.070 165 T HN -0.097 nan 8.240 nan 0.000 0.465 166 D N 1.531 121.837 120.400 -0.156 0.000 2.264 166 D HA -0.143 4.497 4.640 0.000 0.000 0.208 166 D C 1.003 177.031 176.300 -0.454 0.000 0.966 166 D CA 0.868 54.663 54.000 -0.341 0.000 0.864 166 D CB 0.099 40.653 40.800 -0.409 0.000 0.933 166 D HN 0.726 nan 8.370 nan 0.000 0.499 167 E N 1.356 121.389 120.200 -0.278 0.000 2.047 167 E HA -0.135 4.215 4.350 0.000 0.000 0.191 167 E C 2.063 178.559 176.600 -0.173 0.000 0.987 167 E CA 1.037 57.321 56.400 -0.192 0.000 0.799 167 E CB -0.186 29.488 29.700 -0.043 0.000 0.752 167 E HN 0.444 nan 8.360 nan 0.000 0.449 168 E N 0.454 120.495 120.200 -0.264 0.000 2.110 168 E HA -0.191 4.159 4.350 0.000 0.000 0.193 168 E C 2.055 178.617 176.600 -0.062 0.000 0.988 168 E CA 0.959 57.228 56.400 -0.217 0.000 0.804 168 E CB -0.160 29.399 29.700 -0.234 0.000 0.745 168 E HN 0.291 nan 8.360 nan 0.000 0.458 169 A N 1.399 124.169 122.820 -0.083 0.000 1.873 169 A HA -0.179 4.141 4.320 0.000 0.000 0.215 169 A C 2.114 179.711 177.584 0.020 0.000 1.186 169 A CA 1.527 53.588 52.037 0.040 0.000 0.616 169 A CB -0.352 18.737 19.000 0.149 0.000 0.823 169 A HN 0.012 nan 8.150 nan 0.000 0.442 170 R N 0.239 120.568 120.500 -0.285 0.000 2.083 170 R HA -0.070 4.270 4.340 0.000 0.000 0.237 170 R C 2.180 178.405 176.300 -0.124 0.000 1.137 170 R CA 2.087 57.971 56.100 -0.361 0.000 0.951 170 R CB -0.908 29.067 30.300 -0.541 0.000 0.851 170 R HN 0.403 nan 8.270 nan 0.000 0.434 171 A N 0.354 123.156 122.820 -0.030 0.000 1.902 171 A HA -0.118 4.202 4.320 0.000 0.000 0.217 171 A C 2.075 179.743 177.584 0.140 0.000 1.181 171 A CA 1.520 53.603 52.037 0.076 0.000 0.623 171 A CB -0.773 18.316 19.000 0.147 0.000 0.818 171 A HN 0.374 nan 8.150 nan 0.000 0.443 172 L N -0.195 121.119 121.223 0.152 0.000 2.017 172 L HA -0.087 4.253 4.340 0.000 0.000 0.208 172 L C 2.235 179.290 176.870 0.309 0.000 1.073 172 L CA 1.723 56.693 54.840 0.216 0.000 0.745 172 L CB -0.472 41.714 42.059 0.213 0.000 0.894 172 L HN 0.399 nan 8.230 nan 0.000 0.432 173 L N -0.992 120.439 121.223 0.347 0.000 2.109 173 L HA -0.129 4.211 4.340 0.000 0.000 0.207 173 L C 2.511 179.807 176.870 0.710 0.000 1.086 173 L CA 1.077 56.246 54.840 0.549 0.000 0.760 173 L CB -0.625 41.654 42.059 0.367 0.000 0.910 173 L HN 0.338 nan 8.230 nan 0.000 0.437 174 E N 0.466 121.001 120.200 0.558 0.000 2.077 174 E HA -0.206 4.144 4.350 0.000 0.000 0.193 174 E C 2.322 179.103 176.600 0.302 0.000 0.989 174 E CA 1.092 57.774 56.400 0.470 0.000 0.800 174 E CB -0.131 29.747 29.700 0.297 0.000 0.746 174 E HN 0.474 nan 8.360 nan 0.000 0.452 175 L N 0.632 122.002 121.223 0.245 0.000 2.191 175 L HA -0.157 4.183 4.340 0.000 0.000 0.212 175 L C 2.265 179.246 176.870 0.184 0.000 1.103 175 L CA 0.613 55.559 54.840 0.175 0.000 0.769 175 L CB -0.253 41.889 42.059 0.140 0.000 0.908 175 L HN 0.147 nan 8.230 nan 0.000 0.438 176 L N -0.370 121.014 121.223 0.268 0.000 2.478 176 L HA 0.053 4.393 4.340 0.000 0.000 0.223 176 L C 1.365 178.260 176.870 0.040 0.000 1.140 176 L CA 0.702 55.682 54.840 0.234 0.000 0.842 176 L CB -0.338 41.964 42.059 0.405 0.000 0.953 176 L HN 0.489 nan 8.230 nan 0.000 0.452 177 G N -0.799 108.038 108.800 0.062 0.000 2.135 177 G HA2 -0.254 3.706 3.960 0.000 0.000 0.183 177 G HA3 -0.254 3.706 3.960 0.000 0.000 0.183 177 G C -0.022 174.790 174.900 -0.147 0.000 1.004 177 G CA -0.757 44.314 45.100 -0.049 0.000 0.677 177 G HN 0.121 nan 8.290 nan 0.000 0.512 178 F N 1.202 121.169 119.950 0.028 0.000 2.444 178 F HA 0.420 4.947 4.527 0.000 0.000 0.360 178 F C -1.543 174.162 175.800 -0.159 0.000 1.106 178 F CA -1.986 55.914 58.000 -0.168 0.000 1.170 178 F CB 1.329 40.090 39.000 -0.398 0.000 1.113 178 F HN -0.132 nan 8.300 nan 0.000 0.521 179 P HA 0.010 nan 4.420 nan 0.000 0.249 179 P C -0.706 176.651 177.300 0.094 0.000 1.737 179 P CA 0.062 63.243 63.100 0.135 0.000 1.128 179 P CB -0.544 31.306 31.700 0.249 0.000 1.942 180 F N 1.341 121.396 119.950 0.176 0.000 2.504 180 F HA 0.136 4.663 4.527 0.000 0.000 0.369 180 F C 1.734 177.583 175.800 0.081 0.000 1.082 180 F CA -0.306 57.770 58.000 0.127 0.000 1.216 180 F CB 0.577 39.656 39.000 0.132 0.000 1.108 180 F HN 0.058 nan 8.300 nan 0.000 0.554 181 R N 5.586 126.206 120.500 0.199 0.000 2.606 181 R HA 0.046 4.386 4.340 0.000 0.000 0.276 181 R C 0.012 176.390 176.300 0.129 0.000 1.416 181 R CA -0.109 56.045 56.100 0.089 0.000 1.064 181 R CB -0.155 30.142 30.300 -0.005 0.000 1.117 181 R HN 0.675 nan 8.270 nan 0.000 0.543 182 K N 0.000 120.475 120.400 0.124 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.346 56.287 0.099 0.000 0.838 182 K CB 0.000 32.553 32.500 0.088 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543