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 2zgi_1_C DATA FIRST_RESID 2 DATA SEQUENCE RLLNGTPLAL ALPEAFLYHG ASVFTTLRAE GGRPLWLEEH LARLRRHALA DATA SEQUENCE LGLSYPGDEA FLEDLEALLR AFPKAPcLRL RFTVGEGVRL SEARPYAPLP DATA SEQUENCE LSLYREGVRV RLTGYRVHPD LARYKTGNYL PYRLALEEAR KEGAFEGLLL DATA SEQUENCE DAFGHVVDGS RTSPLLFREG TLYLLEGGLE GITREKVAEA ARGLGLRVER DATA SEQUENCE GLFRPEGLRG HLLLAGSGVG LLPVRPPPPE LLPLIERFLP AcYT 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.324 176.300 0.040 0.000 0.893 2 R CA 0.000 56.131 56.100 0.051 0.000 0.921 2 R CB 0.000 30.344 30.300 0.074 0.000 0.687 3 L N 3.401 124.647 121.223 0.038 0.000 2.313 3 L HA 0.528 4.867 4.340 -0.002 0.000 0.283 3 L C -0.764 176.126 176.870 0.034 0.000 1.013 3 L CA -1.112 53.745 54.840 0.029 0.000 0.816 3 L CB 1.608 43.679 42.059 0.020 0.000 1.236 3 L HN 0.386 nan 8.230 nan 0.000 0.419 4 L N 5.171 126.413 121.223 0.032 0.000 2.294 4 L HA 0.470 4.809 4.340 -0.002 0.000 0.283 4 L C 0.070 176.954 176.870 0.023 0.000 1.015 4 L CA 0.143 55.003 54.840 0.034 0.000 0.831 4 L CB 0.445 42.528 42.059 0.040 0.000 1.217 4 L HN 0.568 nan 8.230 nan 0.000 0.420 5 N N 4.396 123.107 118.700 0.019 0.000 2.727 5 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 5 N C 1.000 176.517 175.510 0.012 0.000 1.048 5 N CA 1.293 54.351 53.050 0.013 0.000 0.714 5 N CB -1.280 37.215 38.487 0.014 0.000 0.959 5 N HN 1.232 nan 8.380 nan 0.000 0.544 6 G N -2.548 106.259 108.800 0.012 0.000 2.205 6 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.261 6 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.261 6 G C 0.152 175.059 174.900 0.011 0.000 0.980 6 G CA 0.758 45.864 45.100 0.010 0.000 0.632 6 G HN 0.548 nan 8.290 nan 0.000 0.533 7 T N 3.160 117.722 114.554 0.013 0.000 2.758 7 T HA 0.559 4.908 4.350 -0.002 0.000 0.285 7 T C -2.400 172.309 174.700 0.015 0.000 0.981 7 T CA -0.987 61.120 62.100 0.012 0.000 0.965 7 T CB 2.330 71.205 68.868 0.011 0.000 0.927 7 T HN 0.050 nan 8.240 nan 0.000 0.448 8 P HA 0.102 nan 4.420 nan 0.000 0.264 8 P C -0.887 176.421 177.300 0.014 0.000 1.183 8 P CA -0.304 62.805 63.100 0.014 0.000 0.763 8 P CB 0.430 32.136 31.700 0.011 0.000 0.807 9 L N 2.152 123.385 121.223 0.017 0.000 2.470 9 L HA 0.664 5.003 4.340 -0.002 0.000 0.268 9 L C -1.226 175.650 176.870 0.011 0.000 0.964 9 L CA -0.930 53.919 54.840 0.016 0.000 0.839 9 L CB 2.066 44.140 42.059 0.026 0.000 1.276 9 L HN 0.367 nan 8.230 nan 0.000 0.403 10 A N 5.060 127.881 122.820 0.002 0.000 2.302 10 A HA 0.451 4.770 4.320 -0.002 0.000 0.295 10 A C -0.368 177.207 177.584 -0.015 0.000 1.235 10 A CA -0.534 51.499 52.037 -0.007 0.000 0.876 10 A CB 0.340 19.334 19.000 -0.011 0.000 1.133 10 A HN 0.643 nan 8.150 nan 0.000 0.533 11 L N 2.775 123.984 121.223 -0.023 0.000 2.584 11 L HA 0.135 4.474 4.340 -0.002 0.000 0.272 11 L C 1.509 178.348 176.870 -0.052 0.000 1.195 11 L CA 1.149 55.964 54.840 -0.042 0.000 0.920 11 L CB 0.582 42.595 42.059 -0.077 0.000 1.173 11 L HN 0.820 nan 8.230 nan 0.000 0.489 12 A N 5.546 128.335 122.820 -0.051 0.000 2.067 12 A HA 0.156 4.475 4.320 -0.002 0.000 0.217 12 A C 0.729 178.256 177.584 -0.096 0.000 1.156 12 A CA 0.631 52.630 52.037 -0.065 0.000 0.683 12 A CB -0.172 18.794 19.000 -0.057 0.000 0.808 12 A HN 0.560 nan 8.150 nan 0.000 0.455 13 L N -0.180 120.981 121.223 -0.102 0.000 2.330 13 L HA 0.437 4.776 4.340 -0.002 0.000 0.271 13 L C -2.549 174.250 176.870 -0.118 0.000 1.013 13 L CA -2.453 52.303 54.840 -0.140 0.000 0.816 13 L CB 1.732 43.701 42.059 -0.150 0.000 1.287 13 L HN -0.071 nan 8.230 nan 0.000 0.435 14 P HA 0.061 nan 4.420 nan 0.000 0.271 14 P C 0.285 177.505 177.300 -0.134 0.000 1.218 14 P CA -0.318 62.727 63.100 -0.091 0.000 0.780 14 P CB 0.744 32.420 31.700 -0.040 0.000 0.901 15 E N 2.306 122.358 120.200 -0.247 0.000 2.086 15 E HA -0.315 4.034 4.350 -0.002 0.000 0.200 15 E C 1.773 178.143 176.600 -0.384 0.000 1.012 15 E CA 1.865 57.974 56.400 -0.486 0.000 0.812 15 E CB -0.418 29.039 29.700 -0.405 0.000 0.743 15 E HN 0.508 nan 8.360 nan 0.000 0.453 16 A N 0.338 123.050 122.820 -0.180 0.000 1.908 16 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 16 A C 2.033 179.632 177.584 0.026 0.000 1.181 16 A CA 1.540 53.535 52.037 -0.070 0.000 0.627 16 A CB -0.945 18.104 19.000 0.082 0.000 0.818 16 A HN 0.537 nan 8.150 nan 0.000 0.445 17 F N -0.553 119.357 119.950 -0.067 0.000 2.134 17 F HA -0.109 4.417 4.527 -0.001 0.000 0.299 17 F C 1.861 177.654 175.800 -0.011 0.000 1.097 17 F CA 1.728 59.719 58.000 -0.015 0.000 1.264 17 F CB -0.045 38.941 39.000 -0.023 0.000 1.001 17 F HN 0.208 nan 8.300 nan 0.000 0.479 18 L N -1.052 120.247 121.223 0.126 0.000 2.130 18 L HA -0.072 4.267 4.340 -0.002 0.000 0.200 18 L C 1.929 178.904 176.870 0.174 0.000 1.075 18 L CA 1.646 56.555 54.840 0.114 0.000 0.768 18 L CB -1.287 40.769 42.059 -0.004 0.000 0.933 18 L HN 0.092 nan 8.230 nan 0.000 0.451 19 Y N -1.293 118.947 120.300 -0.100 0.000 2.475 19 Y HA 0.043 4.592 4.550 -0.001 0.000 0.289 19 Y C 1.928 177.859 175.900 0.052 0.000 1.121 19 Y CA 0.658 58.691 58.100 -0.111 0.000 1.257 19 Y CB -0.581 37.722 38.460 -0.262 0.000 1.026 19 Y HN 0.444 nan 8.280 nan 0.000 0.555 20 H N -2.166 116.988 119.070 0.140 0.000 3.058 20 H HA 0.329 4.884 4.556 -0.001 0.000 0.266 20 H C 1.522 176.853 175.328 0.006 0.000 1.135 20 H CA 0.098 56.187 56.048 0.069 0.000 1.174 20 H CB 0.762 30.564 29.762 0.067 0.000 1.581 20 H HN 0.235 nan 8.280 nan 0.000 0.553 21 G N 1.722 110.556 108.800 0.057 0.000 2.225 21 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.267 21 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.267 21 G C 0.456 175.308 174.900 -0.081 0.000 1.024 21 G CA 0.286 45.351 45.100 -0.058 0.000 0.784 21 G HN 0.532 nan 8.290 nan 0.000 0.507 22 A N 0.327 123.108 122.820 -0.064 0.000 2.990 22 A HA 0.688 5.007 4.320 -0.002 0.000 0.282 22 A C 0.835 178.403 177.584 -0.027 0.000 1.688 22 A CA 0.929 52.968 52.037 0.003 0.000 1.391 22 A CB -0.378 18.679 19.000 0.093 0.000 1.112 22 A HN 2.025 nan 8.150 nan 0.000 0.588 23 S N -0.172 115.508 115.700 -0.033 0.000 2.567 23 S HA 0.702 5.171 4.470 -0.002 0.000 0.270 23 S C -0.616 174.071 174.600 0.145 0.000 1.152 23 S CA -0.170 58.063 58.200 0.056 0.000 0.835 23 S CB 1.154 64.268 63.200 -0.144 0.000 1.115 23 S HN 1.509 nan 8.310 nan 0.000 0.459 24 V N -0.470 119.580 119.914 0.227 0.000 2.919 24 V HA 1.039 5.158 4.120 -0.002 0.000 0.316 24 V C -0.639 175.674 176.094 0.364 0.000 1.077 24 V CA -1.001 61.453 62.300 0.256 0.000 0.977 24 V CB 0.901 32.840 31.823 0.194 0.000 1.039 24 V HN 1.533 nan 8.190 nan 0.000 0.441 25 F N -0.627 119.392 119.950 0.116 0.000 2.711 25 F HA 0.913 5.439 4.527 -0.002 0.000 0.313 25 F C -0.722 175.115 175.800 0.061 0.000 1.141 25 F CA -0.437 57.612 58.000 0.082 0.000 0.941 25 F CB 1.633 40.647 39.000 0.023 0.000 1.349 25 F HN 0.801 nan 8.300 nan 0.000 0.464 26 T N 0.388 115.013 114.554 0.118 0.000 2.900 26 T HA 0.658 5.007 4.350 -0.002 0.000 0.303 26 T C -1.455 173.284 174.700 0.064 0.000 1.142 26 T CA -0.212 61.883 62.100 -0.010 0.000 1.007 26 T CB 1.658 70.565 68.868 0.066 0.000 1.156 26 T HN 1.140 nan 8.240 nan 0.000 0.490 27 T N 2.343 116.904 114.554 0.011 0.000 2.812 27 T HA 0.786 5.135 4.350 -0.002 0.000 0.282 27 T C -0.940 173.587 174.700 -0.288 0.000 0.990 27 T CA -0.718 61.324 62.100 -0.097 0.000 0.960 27 T CB 0.799 69.693 68.868 0.043 0.000 0.948 27 T HN 0.326 nan 8.240 nan 0.000 0.438 28 L N 1.570 122.520 121.223 -0.455 0.000 2.301 28 L HA 0.707 5.046 4.340 -0.002 0.000 0.264 28 L C 0.239 176.935 176.870 -0.290 0.000 1.016 28 L CA -1.179 53.349 54.840 -0.521 0.000 0.821 28 L CB 1.634 43.288 42.059 -0.675 0.000 1.346 28 L HN 0.689 nan 8.230 nan 0.000 0.429 29 R N 0.710 121.062 120.500 -0.246 0.000 2.338 29 R HA 0.824 5.163 4.340 -0.002 0.000 0.317 29 R C -1.128 175.005 176.300 -0.278 0.000 0.968 29 R CA -0.484 55.450 56.100 -0.276 0.000 0.849 29 R CB 1.396 31.488 30.300 -0.345 0.000 1.128 29 R HN 0.829 nan 8.270 nan 0.000 0.448 30 A N 4.178 126.846 122.820 -0.252 0.000 2.292 30 A HA 0.340 4.659 4.320 -0.002 0.000 0.319 30 A C -0.832 176.620 177.584 -0.220 0.000 1.206 30 A CA -0.604 51.313 52.037 -0.200 0.000 0.835 30 A CB 0.799 19.718 19.000 -0.135 0.000 1.164 30 A HN 0.827 nan 8.150 nan 0.000 0.505 31 E N 1.525 121.604 120.200 -0.202 0.000 2.114 31 E HA 0.458 4.807 4.350 -0.002 0.000 0.266 31 E C 0.491 177.016 176.600 -0.126 0.000 0.896 31 E CA -0.140 56.143 56.400 -0.194 0.000 0.750 31 E CB 1.367 30.934 29.700 -0.222 0.000 1.121 31 E HN 1.247 nan 8.360 nan 0.000 0.413 32 G N 2.741 111.481 108.800 -0.099 0.000 2.356 32 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.296 32 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.296 32 G C 0.899 175.773 174.900 -0.044 0.000 1.022 32 G CA 0.633 45.697 45.100 -0.059 0.000 0.961 32 G HN 1.102 nan 8.290 nan 0.000 0.510 33 G N -1.388 107.387 108.800 -0.042 0.000 2.179 33 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 33 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 33 G C 0.359 175.244 174.900 -0.024 0.000 0.977 33 G CA 1.161 46.250 45.100 -0.019 0.000 0.641 33 G HN 1.362 nan 8.290 nan 0.000 0.533 34 R N 1.041 121.510 120.500 -0.052 0.000 2.393 34 R HA 0.567 4.906 4.340 -0.002 0.000 0.315 34 R C -2.614 173.634 176.300 -0.086 0.000 0.952 34 R CA -2.111 53.958 56.100 -0.052 0.000 0.842 34 R CB 1.862 32.130 30.300 -0.053 0.000 1.163 34 R HN 0.057 nan 8.270 nan 0.000 0.450 35 P HA 0.018 nan 4.420 nan 0.000 0.271 35 P C -1.034 176.198 177.300 -0.114 0.000 1.216 35 P CA -0.480 62.570 63.100 -0.084 0.000 0.776 35 P CB 0.657 32.353 31.700 -0.007 0.000 0.881 36 L N 4.982 126.085 121.223 -0.201 0.000 2.290 36 L HA 0.333 4.672 4.340 -0.002 0.000 0.284 36 L C -0.124 176.694 176.870 -0.087 0.000 1.078 36 L CA 0.158 54.774 54.840 -0.373 0.000 0.815 36 L CB -0.633 41.021 42.059 -0.674 0.000 1.162 36 L HN 0.425 nan 8.230 nan 0.000 0.435 37 W N 4.488 125.852 121.300 0.107 0.000 5.121 37 W HA -0.268 4.391 4.660 -0.002 0.000 0.372 37 W C 1.051 177.687 176.519 0.194 0.000 1.394 37 W CA 0.608 58.029 57.345 0.126 0.000 0.885 37 W CB -1.976 27.540 29.460 0.094 0.000 2.520 37 W HN 0.615 nan 8.180 nan 0.000 1.455 38 L N 1.042 122.449 121.223 0.308 0.000 2.043 38 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 38 L C 2.408 179.424 176.870 0.243 0.000 1.075 38 L CA 3.013 58.013 54.840 0.267 0.000 0.752 38 L CB -0.622 41.550 42.059 0.188 0.000 0.891 38 L HN 0.240 nan 8.230 nan 0.000 0.432 39 E N -0.779 119.537 120.200 0.192 0.000 2.051 39 E HA -0.279 4.070 4.350 -0.002 0.000 0.192 39 E C 1.975 178.629 176.600 0.090 0.000 0.991 39 E CA 1.525 58.002 56.400 0.128 0.000 0.799 39 E CB -0.059 29.702 29.700 0.102 0.000 0.748 39 E HN 0.589 nan 8.360 nan 0.000 0.449 40 E N -0.203 120.045 120.200 0.080 0.000 2.085 40 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 40 E C 2.112 178.662 176.600 -0.082 0.000 0.994 40 E CA 1.403 57.774 56.400 -0.047 0.000 0.801 40 E CB -0.207 29.408 29.700 -0.141 0.000 0.743 40 E HN 0.393 nan 8.360 nan 0.000 0.453 41 H N -0.219 118.882 119.070 0.051 0.000 2.357 41 H HA -0.015 4.540 4.556 -0.002 0.000 0.301 41 H C 2.168 177.489 175.328 -0.012 0.000 1.082 41 H CA 1.135 57.194 56.048 0.018 0.000 1.342 41 H CB -0.074 29.730 29.762 0.069 0.000 1.389 41 H HN 0.162 nan 8.280 nan 0.000 0.511 42 L N -0.087 121.229 121.223 0.155 0.000 2.109 42 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 42 L C 2.903 179.744 176.870 -0.049 0.000 1.086 42 L CA 0.750 55.647 54.840 0.095 0.000 0.760 42 L CB -0.438 41.719 42.059 0.163 0.000 0.910 42 L HN 0.183 nan 8.230 nan 0.000 0.437 43 A N 0.233 123.019 122.820 -0.056 0.000 1.877 43 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 43 A C 2.434 179.902 177.584 -0.192 0.000 1.186 43 A CA 1.813 53.776 52.037 -0.123 0.000 0.620 43 A CB -0.582 18.370 19.000 -0.079 0.000 0.822 43 A HN 0.327 nan 8.150 nan 0.000 0.443 44 R N -0.931 119.441 120.500 -0.213 0.000 2.081 44 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 44 R C 2.047 178.061 176.300 -0.477 0.000 1.131 44 R CA 1.632 57.509 56.100 -0.372 0.000 0.960 44 R CB -0.400 29.651 30.300 -0.415 0.000 0.856 44 R HN 0.428 nan 8.270 nan 0.000 0.436 45 L N 1.361 122.413 121.223 -0.285 0.000 2.046 45 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 45 L C 2.508 179.260 176.870 -0.196 0.000 1.077 45 L CA 1.781 56.527 54.840 -0.157 0.000 0.747 45 L CB -0.564 41.500 42.059 0.009 0.000 0.896 45 L HN 0.131 nan 8.230 nan 0.000 0.432 46 R N -0.751 119.450 120.500 -0.498 0.000 2.070 46 R HA -0.157 4.182 4.340 -0.002 0.000 0.233 46 R C 2.463 178.600 176.300 -0.271 0.000 1.137 46 R CA 1.615 57.266 56.100 -0.749 0.000 0.945 46 R CB -0.193 29.548 30.300 -0.932 0.000 0.845 46 R HN 0.338 nan 8.270 nan 0.000 0.430 47 R N -0.803 119.589 120.500 -0.180 0.000 2.096 47 R HA -0.173 4.166 4.340 -0.002 0.000 0.240 47 R C 2.255 178.618 176.300 0.104 0.000 1.139 47 R CA 2.084 58.174 56.100 -0.016 0.000 0.952 47 R CB -0.553 29.770 30.300 0.038 0.000 0.854 47 R HN 0.589 nan 8.270 nan 0.000 0.436 48 H N -0.396 118.643 119.070 -0.051 0.000 2.326 48 H HA -0.042 4.513 4.556 -0.001 0.000 0.301 48 H C 2.234 177.471 175.328 -0.152 0.000 1.081 48 H CA 0.594 56.586 56.048 -0.094 0.000 1.334 48 H CB 0.005 29.768 29.762 0.002 0.000 1.385 48 H HN 0.312 nan 8.280 nan 0.000 0.504 49 A N 1.447 124.317 122.820 0.084 0.000 1.873 49 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 49 A C 2.443 180.037 177.584 0.018 0.000 1.193 49 A CA 1.395 53.483 52.037 0.085 0.000 0.629 49 A CB -0.913 18.206 19.000 0.199 0.000 0.826 49 A HN 0.274 nan 8.150 nan 0.000 0.447 50 L N -0.961 120.264 121.223 0.003 0.000 2.083 50 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 50 L C 3.091 179.930 176.870 -0.051 0.000 1.083 50 L CA 0.994 55.830 54.840 -0.006 0.000 0.752 50 L CB -0.576 41.481 42.059 -0.003 0.000 0.899 50 L HN 0.465 nan 8.230 nan 0.000 0.433 51 A N -0.165 122.584 122.820 -0.118 0.000 1.978 51 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 51 A C 2.016 179.440 177.584 -0.266 0.000 1.170 51 A CA 1.393 53.296 52.037 -0.223 0.000 0.636 51 A CB -0.438 18.274 19.000 -0.479 0.000 0.810 51 A HN 0.443 nan 8.150 nan 0.000 0.448 52 L N -1.520 119.552 121.223 -0.252 0.000 2.728 52 L HA 0.285 4.624 4.340 -0.002 0.000 0.238 52 L C 1.354 178.189 176.870 -0.059 0.000 1.143 52 L CA 0.355 55.090 54.840 -0.175 0.000 0.937 52 L CB 0.038 41.980 42.059 -0.194 0.000 1.225 52 L HN 0.540 nan 8.230 nan 0.000 0.507 53 G N 1.208 109.987 108.800 -0.035 0.000 2.176 53 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.252 53 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.252 53 G C -0.079 174.840 174.900 0.032 0.000 1.024 53 G CA -0.076 45.028 45.100 0.005 0.000 0.755 53 G HN 0.248 nan 8.290 nan 0.000 0.507 54 L N 1.401 122.652 121.223 0.046 0.000 2.295 54 L HA 0.582 4.921 4.340 -0.002 0.000 0.285 54 L C 1.050 177.984 176.870 0.107 0.000 1.035 54 L CA -0.602 54.288 54.840 0.085 0.000 0.806 54 L CB 1.826 43.953 42.059 0.114 0.000 1.214 54 L HN 0.333 nan 8.230 nan 0.000 0.426 55 S N 1.435 117.195 115.700 0.099 0.000 2.548 55 S HA 0.246 4.715 4.470 -0.002 0.000 0.277 55 S C -0.692 174.005 174.600 0.163 0.000 1.315 55 S CA -0.539 57.727 58.200 0.109 0.000 1.050 55 S CB 0.628 63.865 63.200 0.061 0.000 0.918 55 S HN 0.417 nan 8.310 nan 0.000 0.497 56 Y N 4.251 124.584 120.300 0.055 0.000 2.313 56 Y HA 0.430 4.979 4.550 -0.002 0.000 0.332 56 Y C -1.648 174.279 175.900 0.045 0.000 1.071 56 Y CA -2.189 55.961 58.100 0.084 0.000 1.169 56 Y CB 1.074 39.589 38.460 0.091 0.000 1.192 56 Y HN 0.548 nan 8.280 nan 0.000 0.487 57 P HA 0.225 nan 4.420 nan 0.000 0.241 57 P C -0.185 176.825 177.300 -0.484 0.000 1.191 57 P CA 1.024 63.837 63.100 -0.478 0.000 0.771 57 P CB 0.137 31.485 31.700 -0.587 0.000 0.929 58 G N 0.970 109.366 108.800 -0.674 0.000 2.712 58 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.686 58 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.686 58 G C -0.031 174.781 174.900 -0.148 0.000 1.181 58 G CA -0.272 44.703 45.100 -0.209 0.000 0.762 58 G HN -0.058 nan 8.290 nan 0.000 0.641 59 D N 0.517 121.025 120.400 0.180 0.000 2.123 59 D HA -0.088 4.551 4.640 -0.002 0.000 0.196 59 D C 2.293 178.629 176.300 0.061 0.000 0.992 59 D CA 1.609 55.730 54.000 0.201 0.000 0.833 59 D CB 0.095 41.015 40.800 0.200 0.000 0.954 59 D HN 0.570 nan 8.370 nan 0.000 0.455 60 E N 0.722 120.925 120.200 0.007 0.000 2.118 60 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 60 E C 2.097 178.642 176.600 -0.092 0.000 0.992 60 E CA 0.954 57.337 56.400 -0.028 0.000 0.804 60 E CB -0.349 29.334 29.700 -0.028 0.000 0.741 60 E HN 0.270 nan 8.360 nan 0.000 0.458 61 A N 0.423 123.129 122.820 -0.189 0.000 1.902 61 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 61 A C 2.005 179.371 177.584 -0.362 0.000 1.181 61 A CA 1.129 52.978 52.037 -0.312 0.000 0.623 61 A CB -0.691 18.026 19.000 -0.472 0.000 0.818 61 A HN 0.150 nan 8.150 nan 0.000 0.443 62 F N -0.074 119.694 119.950 -0.302 0.000 2.259 62 F HA 0.019 4.545 4.527 -0.002 0.000 0.298 62 F C 2.057 177.650 175.800 -0.344 0.000 1.088 62 F CA 0.771 58.472 58.000 -0.498 0.000 1.358 62 F CB -0.433 38.105 39.000 -0.771 0.000 1.040 62 F HN 0.082 nan 8.300 nan 0.000 0.505 63 L N -0.224 120.995 121.223 -0.006 0.000 2.046 63 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 63 L C 2.480 179.363 176.870 0.022 0.000 1.077 63 L CA 1.817 56.676 54.840 0.031 0.000 0.747 63 L CB -0.678 41.403 42.059 0.036 0.000 0.896 63 L HN 0.193 nan 8.230 nan 0.000 0.432 64 E N 0.383 120.570 120.200 -0.022 0.000 2.047 64 E HA -0.246 4.103 4.350 -0.002 0.000 0.191 64 E C 1.653 178.253 176.600 -0.000 0.000 0.987 64 E CA 1.543 57.930 56.400 -0.022 0.000 0.799 64 E CB 0.101 29.767 29.700 -0.057 0.000 0.752 64 E HN 0.376 nan 8.360 nan 0.000 0.449 65 D N 0.610 121.001 120.400 -0.015 0.000 2.123 65 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 65 D C 1.959 178.351 176.300 0.154 0.000 0.992 65 D CA 0.837 54.869 54.000 0.053 0.000 0.833 65 D CB -0.338 40.494 40.800 0.054 0.000 0.954 65 D HN 0.209 nan 8.370 nan 0.000 0.455 66 L N 1.162 122.496 121.223 0.184 0.000 2.012 66 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 66 L C 1.868 178.836 176.870 0.164 0.000 1.073 66 L CA 1.821 56.820 54.840 0.265 0.000 0.748 66 L CB -0.473 41.761 42.059 0.290 0.000 0.891 66 L HN -0.119 nan 8.230 nan 0.000 0.431 67 E N 0.060 120.324 120.200 0.108 0.000 2.077 67 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 67 E C 2.199 178.843 176.600 0.074 0.000 0.989 67 E CA 1.337 57.784 56.400 0.077 0.000 0.800 67 E CB -0.446 29.283 29.700 0.050 0.000 0.746 67 E HN 0.653 nan 8.360 nan 0.000 0.452 68 A N 1.113 123.975 122.820 0.070 0.000 1.908 68 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 68 A C 2.375 180.012 177.584 0.087 0.000 1.181 68 A CA 1.147 53.219 52.037 0.058 0.000 0.627 68 A CB -0.662 18.365 19.000 0.045 0.000 0.818 68 A HN 0.178 nan 8.150 nan 0.000 0.445 69 L N -1.078 120.230 121.223 0.142 0.000 2.072 69 L HA -0.132 4.208 4.340 -0.002 0.000 0.205 69 L C 2.393 179.411 176.870 0.247 0.000 1.079 69 L CA 0.412 55.379 54.840 0.212 0.000 0.752 69 L CB -0.521 41.681 42.059 0.238 0.000 0.906 69 L HN 0.253 nan 8.230 nan 0.000 0.436 70 L N 0.018 121.345 121.223 0.173 0.000 2.012 70 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 70 L C 2.746 179.687 176.870 0.118 0.000 1.073 70 L CA 1.716 56.644 54.840 0.145 0.000 0.748 70 L CB -1.051 41.065 42.059 0.094 0.000 0.891 70 L HN 0.199 nan 8.230 nan 0.000 0.431 71 R N -0.930 119.614 120.500 0.073 0.000 2.105 71 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 71 R C 2.096 178.388 176.300 -0.015 0.000 1.135 71 R CA 1.337 57.454 56.100 0.027 0.000 0.967 71 R CB -0.459 29.849 30.300 0.012 0.000 0.861 71 R HN 0.379 nan 8.270 nan 0.000 0.442 72 A N 0.085 122.878 122.820 -0.045 0.000 2.067 72 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 72 A C 0.589 177.895 177.584 -0.464 0.000 1.158 72 A CA 0.875 52.757 52.037 -0.257 0.000 0.661 72 A CB 0.061 18.865 19.000 -0.328 0.000 0.801 72 A HN 0.214 nan 8.150 nan 0.000 0.452 73 F N -0.575 119.379 119.950 0.008 0.000 2.577 73 F HA 0.284 4.810 4.527 -0.002 0.000 0.342 73 F C -1.568 174.232 175.800 0.001 0.000 1.479 73 F CA -1.705 56.297 58.000 0.004 0.000 1.110 73 F CB 1.245 40.248 39.000 0.004 0.000 1.306 73 F HN 0.077 nan 8.300 nan 0.000 0.554 74 P HA -0.136 nan 4.420 nan 0.000 0.221 74 P C 1.086 178.426 177.300 0.066 0.000 1.150 74 P CA 1.349 64.491 63.100 0.069 0.000 0.800 74 P CB 0.425 32.142 31.700 0.028 0.000 0.787 75 K N -0.244 120.202 120.400 0.077 0.000 2.211 75 K HA 0.187 4.506 4.320 -0.002 0.000 0.201 75 K C 1.155 177.793 176.600 0.064 0.000 1.052 75 K CA 0.078 56.401 56.287 0.060 0.000 0.973 75 K CB -0.131 32.402 32.500 0.055 0.000 0.766 75 K HN 0.027 nan 8.250 nan 0.000 0.466 76 A N 3.006 125.887 122.820 0.102 0.000 2.548 76 A HA 0.056 4.375 4.320 -0.002 0.000 0.247 76 A C -1.629 175.961 177.584 0.011 0.000 1.067 76 A CA -0.970 51.104 52.037 0.061 0.000 0.757 76 A CB 0.003 19.033 19.000 0.050 0.000 0.996 76 A HN 0.037 nan 8.150 nan 0.000 0.504 77 P HA -0.002 nan 4.420 nan 0.000 0.217 77 P C -0.011 177.244 177.300 -0.074 0.000 1.150 77 P CA 0.849 63.928 63.100 -0.035 0.000 0.832 77 P CB 0.061 31.739 31.700 -0.037 0.000 0.787 78 c N -1.017 117.537 118.600 -0.077 0.000 2.888 78 c HA 0.570 5.139 4.570 -0.002 0.000 0.308 78 c C -0.565 173.466 174.090 -0.099 0.000 1.213 78 c CA -0.784 55.463 56.329 -0.137 0.000 1.461 78 c CB 1.436 43.792 42.510 -0.257 0.000 1.934 78 c HN 0.028 nan 8.230 nan 0.000 0.474 79 L N 1.961 123.093 121.223 -0.152 0.000 2.354 79 L HA 0.636 4.975 4.340 -0.002 0.000 0.269 79 L C -0.017 176.780 176.870 -0.122 0.000 1.005 79 L CA -0.584 54.149 54.840 -0.178 0.000 0.819 79 L CB 1.574 43.498 42.059 -0.225 0.000 1.311 79 L HN 0.646 nan 8.230 nan 0.000 0.423 80 R N 3.317 123.766 120.500 -0.086 0.000 2.207 80 R HA 0.585 4.924 4.340 -0.002 0.000 0.334 80 R C -1.459 174.745 176.300 -0.159 0.000 1.013 80 R CA -0.466 55.597 56.100 -0.063 0.000 0.858 80 R CB 0.587 30.892 30.300 0.009 0.000 1.094 80 R HN 0.562 nan 8.270 nan 0.000 0.457 81 L N 4.388 125.474 121.223 -0.229 0.000 2.325 81 L HA 0.591 4.930 4.340 -0.002 0.000 0.278 81 L C 0.138 176.784 176.870 -0.374 0.000 1.023 81 L CA -0.897 53.743 54.840 -0.333 0.000 0.811 81 L CB 1.786 43.531 42.059 -0.523 0.000 1.249 81 L HN 0.539 nan 8.230 nan 0.000 0.431 82 R N 2.036 122.359 120.500 -0.296 0.000 2.513 82 R HA 0.561 4.900 4.340 -0.002 0.000 0.301 82 R C -1.828 174.445 176.300 -0.044 0.000 0.968 82 R CA -0.568 55.427 56.100 -0.175 0.000 0.872 82 R CB 1.377 31.650 30.300 -0.044 0.000 1.177 82 R HN 0.312 nan 8.270 nan 0.000 0.444 83 F N 1.780 121.738 119.950 0.013 0.000 2.444 83 F HA 0.439 4.965 4.527 -0.002 0.000 0.342 83 F C 0.053 175.906 175.800 0.088 0.000 1.121 83 F CA -0.621 57.354 58.000 -0.041 0.000 0.997 83 F CB 2.416 41.073 39.000 -0.571 0.000 1.130 83 F HN 0.286 nan 8.300 nan 0.000 0.454 84 T N 2.983 117.816 114.554 0.465 0.000 2.886 84 T HA 0.651 5.000 4.350 -0.002 0.000 0.292 84 T C -0.956 174.044 174.700 0.501 0.000 1.012 84 T CA -0.638 61.731 62.100 0.449 0.000 0.982 84 T CB 2.113 71.230 68.868 0.415 0.000 1.018 84 T HN 0.207 nan 8.240 nan 0.000 0.451 85 V N 2.230 122.424 119.914 0.466 0.000 2.487 85 V HA 0.877 4.996 4.120 -0.002 0.000 0.298 85 V C 0.451 176.785 176.094 0.400 0.000 1.028 85 V CA -0.407 62.139 62.300 0.409 0.000 0.860 85 V CB 1.681 33.748 31.823 0.406 0.000 0.991 85 V HN 1.094 nan 8.190 nan 0.000 0.427 86 G N 2.365 111.389 108.800 0.373 0.000 2.798 86 G HA2 0.582 4.541 3.960 -0.002 0.000 0.286 86 G HA3 0.582 4.541 3.960 -0.002 0.000 0.286 86 G C -0.975 174.043 174.900 0.198 0.000 1.389 86 G CA -0.548 44.783 45.100 0.384 0.000 0.894 86 G HN 0.438 nan 8.290 nan 0.000 0.488 87 E N 0.255 120.554 120.200 0.164 0.000 2.406 87 E HA 0.328 4.677 4.350 -0.002 0.000 0.258 87 E C 1.201 177.819 176.600 0.031 0.000 1.043 87 E CA 1.161 57.611 56.400 0.083 0.000 0.929 87 E CB 0.690 30.436 29.700 0.076 0.000 0.969 87 E HN 1.303 nan 8.360 nan 0.000 0.462 88 G N 2.382 111.178 108.800 -0.007 0.000 2.153 88 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.252 88 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.252 88 G C 0.045 174.886 174.900 -0.100 0.000 0.994 88 G CA 0.342 45.411 45.100 -0.052 0.000 0.698 88 G HN 0.377 nan 8.290 nan 0.000 0.521 89 V N 0.131 119.985 119.914 -0.099 0.000 2.524 89 V HA 0.585 4.704 4.120 -0.002 0.000 0.297 89 V C 0.223 176.253 176.094 -0.107 0.000 1.035 89 V CA -0.833 61.355 62.300 -0.188 0.000 0.867 89 V CB 1.789 33.357 31.823 -0.426 0.000 1.004 89 V HN 0.474 nan 8.190 nan 0.000 0.426 90 R N 4.568 124.981 120.500 -0.144 0.000 2.295 90 R HA 0.716 5.055 4.340 -0.002 0.000 0.324 90 R C -1.806 174.459 176.300 -0.058 0.000 0.968 90 R CA -0.638 55.385 56.100 -0.129 0.000 0.837 90 R CB 1.282 31.364 30.300 -0.364 0.000 1.133 90 R HN 0.501 nan 8.270 nan 0.000 0.450 91 L N 3.041 124.335 121.223 0.119 0.000 2.376 91 L HA 0.485 4.824 4.340 -0.002 0.000 0.275 91 L C -1.300 175.762 176.870 0.320 0.000 0.987 91 L CA -0.137 54.784 54.840 0.135 0.000 0.828 91 L CB 2.083 44.191 42.059 0.081 0.000 1.249 91 L HN 0.628 nan 8.230 nan 0.000 0.409 92 S N 4.021 119.892 115.700 0.285 0.000 2.561 92 S HA 0.784 5.253 4.470 -0.002 0.000 0.303 92 S C -0.939 173.819 174.600 0.263 0.000 1.110 92 S CA -0.696 57.761 58.200 0.428 0.000 1.034 92 S CB 1.834 65.313 63.200 0.464 0.000 1.010 92 S HN 0.640 nan 8.310 nan 0.000 0.482 93 E N 1.232 121.561 120.200 0.214 0.000 2.408 93 E HA 0.863 5.212 4.350 -0.002 0.000 0.275 93 E C -1.298 175.341 176.600 0.065 0.000 0.935 93 E CA -1.378 55.100 56.400 0.130 0.000 0.775 93 E CB 1.779 31.534 29.700 0.091 0.000 1.277 93 E HN 0.563 nan 8.360 nan 0.000 0.455 94 A N 1.464 124.331 122.820 0.077 0.000 2.515 94 A HA 0.841 5.160 4.320 -0.002 0.000 0.298 94 A C -1.104 176.404 177.584 -0.127 0.000 1.059 94 A CA -0.901 51.111 52.037 -0.042 0.000 0.698 94 A CB 1.513 20.510 19.000 -0.004 0.000 1.289 94 A HN 0.790 nan 8.150 nan 0.000 0.404 95 R N 0.550 120.863 120.500 -0.311 0.000 2.739 95 R HA 0.708 5.047 4.340 -0.002 0.000 0.271 95 R C -3.300 172.727 176.300 -0.455 0.000 1.010 95 R CA -1.877 54.005 56.100 -0.363 0.000 0.897 95 R CB 1.158 31.387 30.300 -0.118 0.000 1.236 95 R HN 0.340 nan 8.270 nan 0.000 0.466 96 P HA -0.062 nan 4.420 nan 0.000 0.268 96 P C -1.263 175.969 177.300 -0.113 0.000 1.205 96 P CA -0.013 62.928 63.100 -0.264 0.000 0.771 96 P CB 0.122 31.747 31.700 -0.126 0.000 0.858 97 Y N 2.980 123.165 120.300 -0.192 0.000 2.425 97 Y HA 0.312 4.861 4.550 -0.002 0.000 0.331 97 Y C 0.048 175.883 175.900 -0.110 0.000 1.157 97 Y CA -0.304 57.711 58.100 -0.143 0.000 1.372 97 Y CB 0.331 38.700 38.460 -0.151 0.000 1.253 97 Y HN 0.424 nan 8.280 nan 0.000 0.536 98 A N 8.960 131.416 122.820 -0.608 0.000 2.412 98 A HA 0.496 4.815 4.320 -0.002 0.000 0.334 98 A C -2.600 174.607 177.584 -0.629 0.000 1.419 98 A CA -1.660 50.116 52.037 -0.435 0.000 0.930 98 A CB -0.561 18.287 19.000 -0.253 0.000 1.149 98 A HN 0.637 nan 8.150 nan 0.000 0.515 99 P HA 0.277 nan 4.420 nan 0.000 0.271 99 P C -0.133 177.187 177.300 0.035 0.000 1.218 99 P CA -0.246 62.734 63.100 -0.200 0.000 0.780 99 P CB 0.565 32.086 31.700 -0.299 0.000 0.901 100 L N 4.051 125.405 121.223 0.218 0.000 2.467 100 L HA 0.186 4.525 4.340 -0.002 0.000 0.270 100 L C -1.789 175.263 176.870 0.303 0.000 1.205 100 L CA -1.749 53.219 54.840 0.213 0.000 0.828 100 L CB -0.363 41.775 42.059 0.131 0.000 1.101 100 L HN 0.252 nan 8.230 nan 0.000 0.479 101 P HA -0.096 nan 4.420 nan 0.000 0.261 101 P C 0.445 177.830 177.300 0.142 0.000 1.183 101 P CA -0.103 63.080 63.100 0.138 0.000 0.761 101 P CB 0.481 32.214 31.700 0.055 0.000 0.785 102 L N 4.697 125.974 121.223 0.090 0.000 2.081 102 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 102 L C 2.146 179.059 176.870 0.072 0.000 1.080 102 L CA 2.375 57.205 54.840 -0.018 0.000 0.754 102 L CB -1.521 40.330 42.059 -0.347 0.000 0.893 102 L HN 0.411 nan 8.230 nan 0.000 0.433 103 S N -1.485 114.224 115.700 0.015 0.000 2.440 103 S HA -0.205 4.264 4.470 -0.002 0.000 0.238 103 S C 2.017 176.603 174.600 -0.023 0.000 1.010 103 S CA 1.280 59.480 58.200 0.000 0.000 0.972 103 S CB -0.903 62.290 63.200 -0.011 0.000 0.774 103 S HN 0.534 nan 8.310 nan 0.000 0.501 104 L N -0.769 120.405 121.223 -0.081 0.000 2.191 104 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 104 L C 2.094 178.792 176.870 -0.288 0.000 1.103 104 L CA 1.356 56.051 54.840 -0.242 0.000 0.769 104 L CB -0.735 41.073 42.059 -0.419 0.000 0.908 104 L HN 0.337 nan 8.230 nan 0.000 0.438 105 Y N -0.701 119.557 120.300 -0.069 0.000 2.561 105 Y HA -0.094 4.455 4.550 -0.001 0.000 0.291 105 Y C 2.685 178.557 175.900 -0.047 0.000 1.141 105 Y CA 0.658 58.727 58.100 -0.051 0.000 1.303 105 Y CB -0.182 38.255 38.460 -0.040 0.000 1.015 105 Y HN 0.121 nan 8.280 nan 0.000 0.547 106 R N 0.168 120.706 120.500 0.064 0.000 2.142 106 R HA 0.042 4.381 4.340 -0.002 0.000 0.204 106 R C 1.434 177.735 176.300 0.001 0.000 1.059 106 R CA 0.809 56.925 56.100 0.027 0.000 1.055 106 R CB 0.108 30.417 30.300 0.014 0.000 0.976 106 R HN 0.202 nan 8.270 nan 0.000 0.483 107 E N -0.154 120.034 120.200 -0.019 0.000 2.318 107 E HA 0.174 4.523 4.350 -0.002 0.000 0.193 107 E C 0.161 176.741 176.600 -0.035 0.000 0.998 107 E CA 0.395 56.782 56.400 -0.022 0.000 0.859 107 E CB 0.733 30.417 29.700 -0.027 0.000 0.812 107 E HN 0.508 nan 8.360 nan 0.000 0.492 108 G N 0.945 109.702 108.800 -0.073 0.000 2.758 108 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 108 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 108 G C -0.100 174.723 174.900 -0.127 0.000 1.389 108 G CA -0.393 44.650 45.100 -0.094 0.000 0.845 108 G HN 0.375 nan 8.290 nan 0.000 0.572 109 V N -1.772 118.050 119.914 -0.154 0.000 3.193 109 V HA 0.991 5.110 4.120 -0.002 0.000 0.320 109 V C 0.323 176.406 176.094 -0.019 0.000 1.112 109 V CA -1.429 60.791 62.300 -0.134 0.000 1.026 109 V CB 1.902 33.542 31.823 -0.304 0.000 1.128 109 V HN 1.013 nan 8.190 nan 0.000 0.452 110 R N 0.981 121.507 120.500 0.043 0.000 2.540 110 R HA 0.748 5.087 4.340 -0.002 0.000 0.287 110 R C -0.538 175.830 176.300 0.114 0.000 0.980 110 R CA -0.414 55.726 56.100 0.066 0.000 0.966 110 R CB 1.566 31.900 30.300 0.057 0.000 1.106 110 R HN 1.010 nan 8.270 nan 0.000 0.480 111 V N -0.526 119.439 119.914 0.086 0.000 2.815 111 V HA 0.723 4.842 4.120 -0.002 0.000 0.314 111 V C -0.284 175.846 176.094 0.060 0.000 1.064 111 V CA -1.192 61.162 62.300 0.089 0.000 0.952 111 V CB 2.029 33.903 31.823 0.085 0.000 1.020 111 V HN 0.697 nan 8.190 nan 0.000 0.439 112 R N 3.198 123.731 120.500 0.055 0.000 2.393 112 R HA 0.654 4.993 4.340 -0.002 0.000 0.315 112 R C -1.081 175.245 176.300 0.043 0.000 0.952 112 R CA -0.719 55.407 56.100 0.043 0.000 0.842 112 R CB 1.329 31.652 30.300 0.039 0.000 1.163 112 R HN 0.958 nan 8.270 nan 0.000 0.450 113 L N 4.753 125.997 121.223 0.035 0.000 2.418 113 L HA 0.359 4.698 4.340 -0.002 0.000 0.274 113 L C -0.282 176.604 176.870 0.027 0.000 1.135 113 L CA 0.772 55.631 54.840 0.032 0.000 0.870 113 L CB 0.737 42.810 42.059 0.023 0.000 1.154 113 L HN 0.948 nan 8.230 nan 0.000 0.462 114 T N 0.961 115.539 114.554 0.040 0.000 2.937 114 T HA 0.628 4.977 4.350 -0.002 0.000 0.283 114 T C 0.810 175.493 174.700 -0.028 0.000 1.012 114 T CA -0.224 61.902 62.100 0.044 0.000 0.997 114 T CB 1.463 70.441 68.868 0.182 0.000 1.136 114 T HN 0.606 nan 8.240 nan 0.000 0.551 115 G N -0.724 107.987 108.800 -0.149 0.000 3.088 115 G HA2 0.225 4.184 3.960 -0.002 0.000 0.217 115 G HA3 0.225 4.184 3.960 -0.002 0.000 0.217 115 G C -0.259 174.456 174.900 -0.308 0.000 1.159 115 G CA -0.396 44.569 45.100 -0.225 0.000 0.760 115 G HN 0.667 nan 8.290 nan 0.000 0.550 116 Y N 0.616 120.864 120.300 -0.087 0.000 2.497 116 Y HA 0.474 5.023 4.550 -0.001 0.000 0.334 116 Y C 0.820 176.632 175.900 -0.147 0.000 1.199 116 Y CA -0.160 57.866 58.100 -0.124 0.000 1.425 116 Y CB 0.671 39.039 38.460 -0.154 0.000 1.291 116 Y HN -0.090 nan 8.280 nan 0.000 0.562 117 R N 1.036 121.531 120.500 -0.009 0.000 2.664 117 R HA 0.534 4.874 4.340 -0.002 0.000 0.286 117 R C -0.914 175.298 176.300 -0.146 0.000 0.967 117 R CA -0.943 55.105 56.100 -0.088 0.000 0.933 117 R CB 1.224 31.457 30.300 -0.112 0.000 1.146 117 R HN 0.553 nan 8.270 nan 0.000 0.468 118 V N -0.534 119.292 119.914 -0.148 0.000 3.051 118 V HA 0.244 4.363 4.120 -0.002 0.000 0.306 118 V C 0.173 176.232 176.094 -0.058 0.000 1.083 118 V CA -0.431 61.793 62.300 -0.126 0.000 1.104 118 V CB 0.860 32.679 31.823 -0.007 0.000 1.027 118 V HN 0.791 nan 8.190 nan 0.000 0.483 119 H N 3.958 122.998 119.070 -0.050 0.000 2.683 119 H HA 0.337 4.892 4.556 -0.001 0.000 0.339 119 H C -1.904 173.400 175.328 -0.040 0.000 1.081 119 H CA -1.008 55.022 56.048 -0.030 0.000 1.432 119 H CB 1.566 31.341 29.762 0.022 0.000 1.462 119 H HN 0.531 nan 8.280 nan 0.000 0.557 120 P HA -0.167 nan 4.420 nan 0.000 0.216 120 P C 0.455 177.778 177.300 0.037 0.000 1.150 120 P CA 1.431 64.407 63.100 -0.206 0.000 0.843 120 P CB 0.380 31.906 31.700 -0.289 0.000 0.787 121 D N -1.617 118.975 120.400 0.319 0.000 2.301 121 D HA 0.088 4.727 4.640 -0.002 0.000 0.206 121 D C 1.625 178.076 176.300 0.252 0.000 0.979 121 D CA 0.748 54.921 54.000 0.289 0.000 0.874 121 D CB 0.149 41.136 40.800 0.311 0.000 0.968 121 D HN 0.240 nan 8.370 nan 0.000 0.510 122 L N 0.483 121.890 121.223 0.307 0.000 2.693 122 L HA 0.308 4.647 4.340 -0.002 0.000 0.235 122 L C 2.193 179.136 176.870 0.122 0.000 1.127 122 L CA -0.053 54.911 54.840 0.207 0.000 0.914 122 L CB 0.170 42.284 42.059 0.091 0.000 1.193 122 L HN -0.131 nan 8.230 nan 0.000 0.502 123 A N 1.815 124.688 122.820 0.089 0.000 1.978 123 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 123 A C 2.337 179.884 177.584 -0.062 0.000 1.170 123 A CA 1.654 53.736 52.037 0.075 0.000 0.636 123 A CB -0.408 18.622 19.000 0.050 0.000 0.810 123 A HN 0.582 nan 8.150 nan 0.000 0.448 124 R N -2.400 117.924 120.500 -0.294 0.000 2.299 124 R HA 0.087 4.426 4.340 -0.002 0.000 0.197 124 R C -0.611 175.302 176.300 -0.645 0.000 0.971 124 R CA 0.246 56.064 56.100 -0.471 0.000 1.030 124 R CB -0.266 29.656 30.300 -0.629 0.000 0.932 124 R HN 0.428 nan 8.270 nan 0.000 0.477 125 Y N 1.040 121.175 120.300 -0.275 0.000 2.468 125 Y HA 0.366 4.915 4.550 -0.002 0.000 0.342 125 Y C -0.186 175.553 175.900 -0.269 0.000 1.021 125 Y CA -2.011 55.730 58.100 -0.597 0.000 1.079 125 Y CB 1.540 39.739 38.460 -0.435 0.000 1.226 125 Y HN -0.218 nan 8.280 nan 0.000 0.460 126 K N 2.358 122.756 120.400 -0.002 0.000 2.244 126 K HA 0.302 4.621 4.320 -0.002 0.000 0.263 126 K C -0.481 176.064 176.600 -0.092 0.000 1.103 126 K CA -0.161 56.028 56.287 -0.164 0.000 0.966 126 K CB -0.044 32.233 32.500 -0.372 0.000 1.429 126 K HN 0.869 nan 8.250 nan 0.000 0.434 127 T N -0.899 113.741 114.554 0.144 0.000 2.940 127 T HA 0.374 4.723 4.350 -0.002 0.000 0.288 127 T C 1.146 176.082 174.700 0.394 0.000 1.045 127 T CA -0.817 61.442 62.100 0.265 0.000 1.018 127 T CB 1.742 70.716 68.868 0.176 0.000 1.151 127 T HN 0.353 nan 8.240 nan 0.000 0.529 128 G N 0.483 109.415 108.800 0.220 0.000 2.776 128 G HA2 0.016 3.975 3.960 -0.002 0.000 0.209 128 G HA3 0.016 3.975 3.960 -0.002 0.000 0.209 128 G C 0.397 175.364 174.900 0.111 0.000 1.145 128 G CA -0.308 44.829 45.100 0.061 0.000 0.791 128 G HN 0.689 nan 8.290 nan 0.000 0.530 129 N N 0.333 119.134 118.700 0.169 0.000 2.895 129 N HA 0.165 4.904 4.740 -0.002 0.000 0.277 129 N C -0.408 175.300 175.510 0.330 0.000 1.185 129 N CA -0.321 52.836 53.050 0.178 0.000 1.106 129 N CB 0.255 38.798 38.487 0.094 0.000 1.422 129 N HN 0.311 nan 8.380 nan 0.000 0.521 130 Y N 0.689 121.089 120.300 0.168 0.000 2.531 130 Y HA 0.246 4.795 4.550 -0.001 0.000 0.249 130 Y C 1.340 177.378 175.900 0.230 0.000 1.168 130 Y CA -0.181 58.096 58.100 0.294 0.000 1.226 130 Y CB 0.236 38.791 38.460 0.159 0.000 1.177 130 Y HN 0.248 nan 8.280 nan 0.000 0.527 131 L N 1.772 123.052 121.223 0.095 0.000 2.042 131 L HA -0.043 4.296 4.340 -0.002 0.000 0.210 131 L C -0.924 175.816 176.870 -0.217 0.000 1.076 131 L CA 2.038 56.851 54.840 -0.045 0.000 0.749 131 L CB -1.429 40.621 42.059 -0.015 0.000 0.893 131 L HN 0.054 nan 8.230 nan 0.000 0.432 132 P HA -0.160 nan 4.420 nan 0.000 0.218 132 P C 1.088 178.024 177.300 -0.607 0.000 1.149 132 P CA 1.490 64.326 63.100 -0.439 0.000 0.817 132 P CB -0.102 31.344 31.700 -0.424 0.000 0.785 133 Y N -0.382 119.636 120.300 -0.470 0.000 2.184 133 Y HA -0.079 4.470 4.550 -0.001 0.000 0.290 133 Y C 2.579 178.165 175.900 -0.523 0.000 1.129 133 Y CA 1.125 58.879 58.100 -0.576 0.000 1.144 133 Y CB -0.879 36.944 38.460 -1.062 0.000 0.995 133 Y HN -0.197 nan 8.280 nan 0.000 0.513 134 R N 0.165 120.434 120.500 -0.384 0.000 2.083 134 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 134 R C 2.192 178.337 176.300 -0.258 0.000 1.137 134 R CA 1.883 57.859 56.100 -0.207 0.000 0.951 134 R CB -0.871 29.364 30.300 -0.108 0.000 0.851 134 R HN 0.348 nan 8.270 nan 0.000 0.434 135 L N 0.108 121.076 121.223 -0.424 0.000 2.046 135 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 135 L C 2.737 179.214 176.870 -0.655 0.000 1.077 135 L CA 1.367 55.826 54.840 -0.635 0.000 0.747 135 L CB -0.584 40.824 42.059 -1.085 0.000 0.896 135 L HN 0.253 nan 8.230 nan 0.000 0.432 136 A N -0.168 122.275 122.820 -0.629 0.000 1.908 136 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 136 A C 2.213 179.734 177.584 -0.104 0.000 1.181 136 A CA 1.884 53.797 52.037 -0.208 0.000 0.627 136 A CB -0.722 18.217 19.000 -0.102 0.000 0.818 136 A HN 0.336 nan 8.150 nan 0.000 0.445 137 L N -0.032 121.112 121.223 -0.131 0.000 2.093 137 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 137 L C 2.121 178.941 176.870 -0.084 0.000 1.085 137 L CA 2.212 56.994 54.840 -0.097 0.000 0.755 137 L CB -0.690 41.312 42.059 -0.095 0.000 0.904 137 L HN 0.513 nan 8.230 nan 0.000 0.435 138 E N -0.410 119.731 120.200 -0.097 0.000 2.049 138 E HA -0.325 4.024 4.350 -0.002 0.000 0.198 138 E C 2.046 178.629 176.600 -0.028 0.000 1.007 138 E CA 1.711 58.072 56.400 -0.066 0.000 0.809 138 E CB -0.146 29.506 29.700 -0.080 0.000 0.749 138 E HN 0.662 nan 8.360 nan 0.000 0.450 139 E N 0.405 120.602 120.200 -0.005 0.000 2.077 139 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 139 E C 2.011 178.627 176.600 0.027 0.000 0.989 139 E CA 1.030 57.458 56.400 0.046 0.000 0.800 139 E CB -0.071 29.709 29.700 0.134 0.000 0.746 139 E HN 0.222 nan 8.360 nan 0.000 0.452 140 A N 1.291 124.118 122.820 0.011 0.000 1.858 140 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 140 A C 2.213 179.797 177.584 0.001 0.000 1.190 140 A CA 1.651 53.692 52.037 0.008 0.000 0.617 140 A CB -0.533 18.462 19.000 -0.009 0.000 0.827 140 A HN 0.200 nan 8.150 nan 0.000 0.443 141 R N -0.356 120.132 120.500 -0.021 0.000 2.081 141 R HA -0.104 4.236 4.340 -0.002 0.000 0.235 141 R C 2.004 178.304 176.300 -0.001 0.000 1.131 141 R CA 1.417 57.506 56.100 -0.017 0.000 0.960 141 R CB -0.196 30.082 30.300 -0.037 0.000 0.856 141 R HN 0.332 nan 8.270 nan 0.000 0.436 142 K N 0.602 121.003 120.400 0.001 0.000 2.211 142 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 142 K C 1.221 177.829 176.600 0.013 0.000 1.047 142 K CA 1.054 57.346 56.287 0.008 0.000 0.935 142 K CB 0.083 32.590 32.500 0.012 0.000 0.728 142 K HN 0.217 nan 8.250 nan 0.000 0.452 143 E N -0.466 119.744 120.200 0.016 0.000 2.463 143 E HA 0.103 4.452 4.350 -0.002 0.000 0.193 143 E C 0.774 177.388 176.600 0.023 0.000 1.041 143 E CA 0.230 56.642 56.400 0.019 0.000 0.879 143 E CB 0.415 30.128 29.700 0.022 0.000 0.997 143 E HN 0.421 nan 8.360 nan 0.000 0.478 144 G N 1.147 109.961 108.800 0.024 0.000 2.143 144 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.248 144 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.248 144 G C 0.444 175.373 174.900 0.048 0.000 0.991 144 G CA 0.336 45.455 45.100 0.032 0.000 0.689 144 G HN 0.513 nan 8.290 nan 0.000 0.522 145 A N -1.006 121.845 122.820 0.051 0.000 2.294 145 A HA 0.827 5.146 4.320 -0.002 0.000 0.330 145 A C 0.650 178.296 177.584 0.104 0.000 1.133 145 A CA 0.235 52.322 52.037 0.082 0.000 0.836 145 A CB 0.924 19.965 19.000 0.068 0.000 1.190 145 A HN 1.013 nan 8.150 nan 0.000 0.492 146 F N 0.029 119.980 119.950 0.001 0.000 2.234 146 F HA 0.195 4.721 4.527 -0.001 0.000 0.296 146 F C 0.748 176.555 175.800 0.011 0.000 1.089 146 F CA 1.705 59.704 58.000 -0.001 0.000 1.343 146 F CB 0.291 39.283 39.000 -0.014 0.000 1.040 146 F HN 0.612 nan 8.300 nan 0.000 0.498 147 E N -0.187 120.023 120.200 0.017 0.000 2.340 147 E HA 0.505 4.854 4.350 -0.002 0.000 0.273 147 E C -0.691 175.920 176.600 0.018 0.000 0.891 147 E CA -0.763 55.612 56.400 -0.042 0.000 0.757 147 E CB 1.728 31.500 29.700 0.120 0.000 1.231 147 E HN 0.172 nan 8.360 nan 0.000 0.439 148 G N 3.016 111.816 108.800 -0.000 0.000 2.371 148 G HA2 0.596 4.555 3.960 -0.002 0.000 0.326 148 G HA3 0.596 4.555 3.960 -0.002 0.000 0.326 148 G C -0.886 174.045 174.900 0.051 0.000 1.127 148 G CA -0.642 44.474 45.100 0.028 0.000 0.885 148 G HN 0.441 nan 8.290 nan 0.000 0.477 149 L N 1.218 122.477 121.223 0.059 0.000 2.325 149 L HA 0.551 4.891 4.340 -0.002 0.000 0.278 149 L C -0.525 176.381 176.870 0.060 0.000 1.023 149 L CA -0.821 54.058 54.840 0.065 0.000 0.811 149 L CB 1.758 43.853 42.059 0.061 0.000 1.249 149 L HN 0.229 nan 8.230 nan 0.000 0.431 150 L N 2.806 124.062 121.223 0.056 0.000 2.322 150 L HA 0.591 4.930 4.340 -0.002 0.000 0.269 150 L C -0.181 176.705 176.870 0.027 0.000 1.012 150 L CA -0.197 54.660 54.840 0.027 0.000 0.815 150 L CB 1.702 43.739 42.059 -0.038 0.000 1.295 150 L HN 0.374 nan 8.230 nan 0.000 0.438 151 L N 0.137 121.359 121.223 -0.002 0.000 2.365 151 L HA 0.571 4.910 4.340 -0.002 0.000 0.267 151 L C -0.581 176.268 176.870 -0.036 0.000 1.033 151 L CA -1.027 53.811 54.840 -0.004 0.000 0.802 151 L CB 1.295 43.333 42.059 -0.036 0.000 1.267 151 L HN 0.643 nan 8.230 nan 0.000 0.457 152 D N -0.073 120.306 120.400 -0.035 0.000 2.437 152 D HA 0.321 4.960 4.640 -0.002 0.000 0.259 152 D C 0.718 176.871 176.300 -0.244 0.000 1.118 152 D CA -0.390 53.525 54.000 -0.142 0.000 1.017 152 D CB 1.158 41.888 40.800 -0.115 0.000 1.120 152 D HN 0.523 nan 8.370 nan 0.000 0.541 153 A N -0.552 122.000 122.820 -0.447 0.000 2.024 153 A HA -0.101 4.218 4.320 -0.002 0.000 0.220 153 A C 1.556 178.961 177.584 -0.299 0.000 1.164 153 A CA 0.981 52.761 52.037 -0.430 0.000 0.643 153 A CB -0.973 17.689 19.000 -0.563 0.000 0.806 153 A HN 0.493 nan 8.150 nan 0.000 0.451 154 F N -1.207 118.696 119.950 -0.078 0.000 2.789 154 F HA 0.369 4.895 4.527 -0.002 0.000 0.300 154 F C 1.926 177.538 175.800 -0.315 0.000 1.132 154 F CA -0.032 57.867 58.000 -0.168 0.000 1.404 154 F CB -0.651 38.272 39.000 -0.129 0.000 1.114 154 F HN 0.344 nan 8.300 nan 0.000 0.584 155 G N -0.582 108.138 108.800 -0.135 0.000 2.176 155 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.232 155 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.232 155 G C 0.018 174.825 174.900 -0.154 0.000 0.986 155 G CA -0.214 44.796 45.100 -0.150 0.000 0.643 155 G HN 0.501 nan 8.290 nan 0.000 0.522 156 H N -0.375 118.744 119.070 0.081 0.000 2.707 156 H HA 0.460 5.015 4.556 -0.001 0.000 0.359 156 H C 0.490 175.859 175.328 0.068 0.000 1.113 156 H CA -0.135 55.965 56.048 0.088 0.000 1.422 156 H CB 1.385 31.217 29.762 0.116 0.000 1.443 156 H HN 0.110 nan 8.280 nan 0.000 0.591 157 V N 4.009 124.051 119.914 0.213 0.000 2.427 157 V HA -0.004 4.115 4.120 -0.002 0.000 0.268 157 V C 1.026 177.209 176.094 0.149 0.000 1.046 157 V CA 0.221 62.604 62.300 0.138 0.000 0.970 157 V CB 0.597 32.486 31.823 0.110 0.000 1.001 157 V HN 0.807 nan 8.190 nan 0.000 0.476 158 V N 0.039 120.024 119.914 0.117 0.000 3.548 158 V HA 0.562 4.681 4.120 -0.002 0.000 0.279 158 V C 0.158 176.312 176.094 0.101 0.000 1.446 158 V CA 0.234 62.602 62.300 0.113 0.000 1.023 158 V CB 0.809 32.694 31.823 0.104 0.000 0.820 158 V HN 0.719 nan 8.190 nan 0.000 0.438 159 D N -0.973 119.491 120.400 0.105 0.000 2.653 159 D HA 0.573 5.212 4.640 -0.002 0.000 0.258 159 D C -0.503 175.875 176.300 0.129 0.000 1.252 159 D CA 0.489 54.567 54.000 0.130 0.000 0.777 159 D CB 2.298 43.218 40.800 0.200 0.000 1.339 159 D HN 0.328 nan 8.370 nan 0.000 0.422 160 G N -0.907 107.975 108.800 0.137 0.000 2.509 160 G HA2 0.425 4.384 3.960 -0.002 0.000 0.328 160 G HA3 0.425 4.384 3.960 -0.002 0.000 0.328 160 G C 0.987 175.995 174.900 0.180 0.000 1.194 160 G CA 0.245 45.424 45.100 0.131 0.000 0.967 160 G HN 0.336 nan 8.290 nan 0.000 0.488 161 S N -0.565 115.222 115.700 0.144 0.000 2.399 161 S HA -0.131 4.338 4.470 -0.002 0.000 0.231 161 S C 1.591 176.302 174.600 0.185 0.000 1.022 161 S CA 1.535 59.840 58.200 0.175 0.000 0.983 161 S CB -0.127 63.099 63.200 0.044 0.000 0.803 161 S HN 0.788 nan 8.310 nan 0.000 0.480 162 R N 0.408 120.999 120.500 0.151 0.000 2.504 162 R HA 0.194 4.533 4.340 -0.002 0.000 0.396 162 R C -0.436 175.948 176.300 0.140 0.000 0.896 162 R CA 0.205 56.407 56.100 0.169 0.000 1.152 162 R CB -0.081 30.321 30.300 0.171 0.000 1.681 162 R HN 0.461 nan 8.270 nan 0.000 0.537 163 T N -1.834 112.798 114.554 0.131 0.000 2.864 163 T HA 0.549 4.898 4.350 -0.002 0.000 0.299 163 T C -0.645 174.116 174.700 0.102 0.000 1.166 163 T CA -0.709 61.468 62.100 0.129 0.000 1.007 163 T CB 2.116 71.083 68.868 0.165 0.000 1.219 163 T HN -0.002 nan 8.240 nan 0.000 0.506 164 S N 3.300 119.046 115.700 0.077 0.000 2.442 164 S HA 0.600 5.069 4.470 -0.002 0.000 0.297 164 S C -2.503 172.126 174.600 0.048 0.000 1.131 164 S CA -1.073 57.159 58.200 0.054 0.000 1.092 164 S CB 0.958 64.171 63.200 0.022 0.000 0.998 164 S HN 0.699 nan 8.310 nan 0.000 0.478 165 P HA 0.491 nan 4.420 nan 0.000 0.282 165 P C -1.375 175.928 177.300 0.004 0.000 1.249 165 P CA -0.622 62.497 63.100 0.032 0.000 0.806 165 P CB 0.764 32.483 31.700 0.031 0.000 0.984 166 L N 2.613 123.840 121.223 0.006 0.000 2.370 166 L HA 0.591 4.930 4.340 -0.002 0.000 0.266 166 L C -0.336 176.544 176.870 0.016 0.000 1.002 166 L CA -0.795 54.048 54.840 0.005 0.000 0.818 166 L CB 1.749 43.823 42.059 0.026 0.000 1.325 166 L HN 0.219 nan 8.230 nan 0.000 0.418 167 L N 1.922 123.156 121.223 0.018 0.000 2.381 167 L HA 0.626 4.965 4.340 -0.002 0.000 0.274 167 L C -1.556 175.465 176.870 0.253 0.000 0.988 167 L CA -0.190 54.686 54.840 0.059 0.000 0.824 167 L CB 1.429 43.380 42.059 -0.180 0.000 1.263 167 L HN 0.466 nan 8.230 nan 0.000 0.410 168 F N 5.720 125.751 119.950 0.136 0.000 2.426 168 F HA 0.717 5.243 4.527 -0.002 0.000 0.348 168 F C -0.441 175.486 175.800 0.211 0.000 1.124 168 F CA -0.279 57.809 58.000 0.146 0.000 1.008 168 F CB 0.723 39.770 39.000 0.078 0.000 1.139 168 F HN 0.569 nan 8.300 nan 0.000 0.452 169 R N 4.917 125.153 120.500 -0.439 0.000 2.651 169 R HA 0.358 4.697 4.340 -0.002 0.000 0.278 169 R C 0.107 176.104 176.300 -0.504 0.000 1.010 169 R CA -0.093 55.814 56.100 -0.323 0.000 0.896 169 R CB 1.621 31.936 30.300 0.026 0.000 1.211 169 R HN 0.942 nan 8.270 nan 0.000 0.456 170 E N 0.978 120.985 120.200 -0.321 0.000 4.458 170 E HA -0.263 4.086 4.350 -0.002 0.000 0.172 170 E C 0.307 176.787 176.600 -0.200 0.000 1.192 170 E CA 1.929 58.233 56.400 -0.160 0.000 2.456 170 E CB -1.370 28.292 29.700 -0.064 0.000 1.755 170 E HN 0.844 nan 8.360 nan 0.000 0.473 171 G N 0.381 108.966 108.800 -0.359 0.000 4.882 171 G HA2 0.210 4.169 3.960 -0.002 0.000 0.210 171 G HA3 0.210 4.169 3.960 -0.002 0.000 0.210 171 G C -0.537 174.226 174.900 -0.229 0.000 0.811 171 G CA 0.406 45.375 45.100 -0.219 0.000 0.832 171 G HN 0.406 nan 8.290 nan 0.000 0.467 172 T N -0.539 113.719 114.554 -0.494 0.000 2.863 172 T HA 0.695 5.044 4.350 -0.002 0.000 0.285 172 T C -1.008 173.425 174.700 -0.444 0.000 1.009 172 T CA -0.700 61.162 62.100 -0.398 0.000 0.989 172 T CB 2.137 70.720 68.868 -0.475 0.000 1.004 172 T HN 0.478 nan 8.240 nan 0.000 0.455 173 L N 4.771 125.886 121.223 -0.180 0.000 2.264 173 L HA 0.566 4.905 4.340 -0.002 0.000 0.289 173 L C -1.560 175.171 176.870 -0.232 0.000 1.044 173 L CA -0.570 54.273 54.840 0.004 0.000 0.807 173 L CB 0.137 42.276 42.059 0.134 0.000 1.192 173 L HN 0.718 nan 8.230 nan 0.000 0.425 174 Y N 5.349 125.669 120.300 0.033 0.000 2.328 174 Y HA 0.470 5.020 4.550 -0.001 0.000 0.337 174 Y C -0.205 175.667 175.900 -0.047 0.000 1.008 174 Y CA -0.701 57.405 58.100 0.010 0.000 1.129 174 Y CB 1.226 39.653 38.460 -0.056 0.000 1.185 174 Y HN 0.355 nan 8.280 nan 0.000 0.476 175 L N 5.262 126.573 121.223 0.146 0.000 2.260 175 L HA 0.267 4.606 4.340 -0.002 0.000 0.289 175 L C -0.772 176.174 176.870 0.127 0.000 1.057 175 L CA -0.900 53.989 54.840 0.083 0.000 0.811 175 L CB 0.534 42.626 42.059 0.055 0.000 1.184 175 L HN 0.427 nan 8.230 nan 0.000 0.429 176 L N 4.495 125.751 121.223 0.054 0.000 2.477 176 L HA 0.083 4.422 4.340 -0.002 0.000 0.272 176 L C 0.865 177.808 176.870 0.121 0.000 1.157 176 L CA 0.592 55.503 54.840 0.119 0.000 0.889 176 L CB -0.190 41.892 42.059 0.039 0.000 1.158 176 L HN 0.498 nan 8.230 nan 0.000 0.473 177 E N 1.941 122.226 120.200 0.143 0.000 2.342 177 E HA 0.511 4.860 4.350 -0.002 0.000 0.257 177 E C 1.021 177.659 176.600 0.063 0.000 1.150 177 E CA 0.446 56.890 56.400 0.074 0.000 0.926 177 E CB 0.953 30.679 29.700 0.044 0.000 1.074 177 E HN 0.718 nan 8.360 nan 0.000 0.449 178 G N -0.215 108.610 108.800 0.042 0.000 2.218 178 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 178 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 178 G C 0.517 175.441 174.900 0.040 0.000 0.994 178 G CA 0.092 45.220 45.100 0.048 0.000 0.637 178 G HN 0.784 nan 8.290 nan 0.000 0.505 179 G N -0.654 108.173 108.800 0.045 0.000 3.135 179 G HA2 0.697 4.656 3.960 -0.002 0.000 0.159 179 G HA3 0.697 4.656 3.960 -0.002 0.000 0.159 179 G C -0.294 174.618 174.900 0.020 0.000 1.244 179 G CA -0.219 44.917 45.100 0.060 0.000 0.965 179 G HN 0.971 nan 8.290 nan 0.000 0.599 180 L N 0.614 121.856 121.223 0.031 0.000 2.416 180 L HA 0.322 4.661 4.340 -0.002 0.000 0.272 180 L C 0.667 177.535 176.870 -0.005 0.000 1.161 180 L CA -0.177 54.660 54.840 -0.004 0.000 0.845 180 L CB 0.996 43.052 42.059 -0.005 0.000 1.119 180 L HN 0.569 nan 8.230 nan 0.000 0.464 181 E N 3.868 124.061 120.200 -0.011 0.000 1.858 181 E HA 0.211 4.560 4.350 -0.002 0.000 0.267 181 E C -0.042 176.537 176.600 -0.035 0.000 1.215 181 E CA -0.262 56.127 56.400 -0.019 0.000 0.952 181 E CB 0.115 29.802 29.700 -0.022 0.000 1.058 181 E HN 0.871 nan 8.360 nan 0.000 0.407 182 G N 3.713 112.486 108.800 -0.045 0.000 2.483 182 G HA2 0.080 4.039 3.960 -0.002 0.000 0.248 182 G HA3 0.080 4.039 3.960 -0.002 0.000 0.248 182 G C 0.909 175.729 174.900 -0.134 0.000 1.248 182 G CA -0.447 44.614 45.100 -0.066 0.000 0.838 182 G HN 0.653 nan 8.290 nan 0.000 0.566 183 I N 0.735 121.194 120.570 -0.184 0.000 2.286 183 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 183 I C 2.906 178.795 176.117 -0.381 0.000 1.104 183 I CA 1.326 62.437 61.300 -0.315 0.000 1.397 183 I CB -0.209 37.535 38.000 -0.427 0.000 1.072 183 I HN 0.505 nan 8.210 nan 0.000 0.417 184 T N 0.253 114.681 114.554 -0.210 0.000 2.708 184 T HA -0.216 4.133 4.350 -0.002 0.000 0.266 184 T C 1.985 176.499 174.700 -0.310 0.000 1.037 184 T CA 1.268 63.242 62.100 -0.209 0.000 1.146 184 T CB -0.343 68.562 68.868 0.062 0.000 0.865 184 T HN 0.263 nan 8.240 nan 0.000 0.435 185 R N 0.967 121.349 120.500 -0.197 0.000 2.096 185 R HA -0.149 4.190 4.340 -0.002 0.000 0.240 185 R C 2.391 178.569 176.300 -0.203 0.000 1.139 185 R CA 1.492 57.486 56.100 -0.177 0.000 0.952 185 R CB -0.107 30.136 30.300 -0.094 0.000 0.854 185 R HN 0.306 nan 8.270 nan 0.000 0.436 186 E N 0.524 120.594 120.200 -0.217 0.000 2.077 186 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 186 E C 1.888 178.348 176.600 -0.234 0.000 0.989 186 E CA 1.030 57.308 56.400 -0.202 0.000 0.800 186 E CB -0.037 29.538 29.700 -0.208 0.000 0.746 186 E HN 0.282 nan 8.360 nan 0.000 0.452 187 K N 0.609 120.789 120.400 -0.367 0.000 2.057 187 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 187 K C 2.348 178.851 176.600 -0.162 0.000 1.049 187 K CA 0.575 56.673 56.287 -0.314 0.000 0.931 187 K CB -0.710 31.443 32.500 -0.577 0.000 0.714 187 K HN 0.040 nan 8.250 nan 0.000 0.440 188 V N 1.808 121.453 119.914 -0.448 0.000 2.343 188 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 188 V C 2.529 178.582 176.094 -0.068 0.000 1.051 188 V CA 1.936 64.014 62.300 -0.368 0.000 1.036 188 V CB -0.867 30.686 31.823 -0.450 0.000 0.654 188 V HN 0.289 nan 8.190 nan 0.000 0.451 189 A N -0.214 122.552 122.820 -0.090 0.000 1.883 189 A HA -0.302 4.017 4.320 -0.002 0.000 0.217 189 A C 2.164 179.744 177.584 -0.006 0.000 1.186 189 A CA 2.231 54.245 52.037 -0.038 0.000 0.624 189 A CB -0.571 18.398 19.000 -0.052 0.000 0.822 189 A HN 0.631 nan 8.150 nan 0.000 0.444 190 E N -0.443 119.751 120.200 -0.009 0.000 2.058 190 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 190 E C 2.322 178.956 176.600 0.056 0.000 0.997 190 E CA 1.108 57.517 56.400 0.014 0.000 0.801 190 E CB -0.310 29.389 29.700 -0.002 0.000 0.746 190 E HN 0.627 nan 8.360 nan 0.000 0.450 191 A N 1.260 124.154 122.820 0.125 0.000 1.933 191 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 191 A C 2.357 180.003 177.584 0.103 0.000 1.175 191 A CA 1.625 53.755 52.037 0.155 0.000 0.628 191 A CB -0.637 18.567 19.000 0.340 0.000 0.814 191 A HN 0.298 nan 8.150 nan 0.000 0.444 192 A N -0.170 122.704 122.820 0.091 0.000 1.877 192 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 192 A C 2.233 179.841 177.584 0.039 0.000 1.186 192 A CA 1.826 53.897 52.037 0.056 0.000 0.620 192 A CB -0.515 18.512 19.000 0.046 0.000 0.822 192 A HN 0.545 nan 8.150 nan 0.000 0.443 193 R N -0.563 119.955 120.500 0.030 0.000 2.091 193 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 193 R C 2.180 178.491 176.300 0.020 0.000 1.136 193 R CA 1.659 57.770 56.100 0.019 0.000 0.959 193 R CB -0.712 29.593 30.300 0.009 0.000 0.856 193 R HN 0.464 nan 8.270 nan 0.000 0.437 194 G N 0.357 109.171 108.800 0.024 0.000 2.448 194 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.219 194 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.219 194 G C 1.260 176.169 174.900 0.015 0.000 1.127 194 G CA 0.424 45.535 45.100 0.019 0.000 0.766 194 G HN 0.287 nan 8.290 nan 0.000 0.552 195 L N 0.153 121.387 121.223 0.019 0.000 2.599 195 L HA 0.252 4.591 4.340 -0.002 0.000 0.230 195 L C 1.985 178.865 176.870 0.016 0.000 1.141 195 L CA 0.505 55.352 54.840 0.012 0.000 0.877 195 L CB 0.162 42.226 42.059 0.008 0.000 1.009 195 L HN 0.386 nan 8.230 nan 0.000 0.447 196 G N -0.122 108.690 108.800 0.020 0.000 2.159 196 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.227 196 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.227 196 G C 0.149 175.069 174.900 0.033 0.000 0.986 196 G CA -0.406 44.707 45.100 0.022 0.000 0.651 196 G HN 0.181 nan 8.290 nan 0.000 0.523 197 L N 0.752 122.001 121.223 0.044 0.000 2.350 197 L HA 0.522 4.861 4.340 -0.002 0.000 0.275 197 L C 1.270 178.159 176.870 0.032 0.000 1.099 197 L CA -0.916 53.965 54.840 0.069 0.000 0.808 197 L CB 0.767 42.895 42.059 0.115 0.000 1.149 197 L HN 0.095 nan 8.230 nan 0.000 0.442 198 R N 1.560 122.065 120.500 0.009 0.000 2.543 198 R HA 0.402 4.741 4.340 -0.002 0.000 0.277 198 R C -0.935 175.318 176.300 -0.079 0.000 1.074 198 R CA -0.329 55.747 56.100 -0.040 0.000 1.076 198 R CB 0.952 31.212 30.300 -0.066 0.000 0.993 198 R HN 0.316 nan 8.270 nan 0.000 0.459 199 V N 2.887 122.753 119.914 -0.080 0.000 2.531 199 V HA 0.316 4.435 4.120 -0.002 0.000 0.301 199 V C -0.323 175.715 176.094 -0.093 0.000 1.034 199 V CA -0.661 61.583 62.300 -0.094 0.000 0.865 199 V CB 1.830 33.630 31.823 -0.038 0.000 0.995 199 V HN 0.779 nan 8.190 nan 0.000 0.424 200 E N 3.314 123.440 120.200 -0.123 0.000 2.343 200 E HA 0.654 5.003 4.350 -0.002 0.000 0.270 200 E C -1.153 175.539 176.600 0.152 0.000 0.895 200 E CA -1.055 55.351 56.400 0.010 0.000 0.767 200 E CB 3.153 32.873 29.700 0.033 0.000 1.248 200 E HN 0.532 nan 8.360 nan 0.000 0.440 201 R N 0.408 121.009 120.500 0.168 0.000 2.562 201 R HA 0.766 5.105 4.340 -0.002 0.000 0.298 201 R C -0.392 176.037 176.300 0.215 0.000 0.961 201 R CA -0.737 55.480 56.100 0.195 0.000 0.881 201 R CB 2.082 32.441 30.300 0.098 0.000 1.159 201 R HN 0.610 nan 8.270 nan 0.000 0.450 202 G N 1.545 110.522 108.800 0.295 0.000 2.623 202 G HA2 0.374 4.333 3.960 -0.002 0.000 0.290 202 G HA3 0.374 4.333 3.960 -0.002 0.000 0.290 202 G C -1.891 173.055 174.900 0.078 0.000 1.437 202 G CA -0.693 44.454 45.100 0.079 0.000 0.798 202 G HN 0.166 nan 8.290 nan 0.000 0.488 203 L N 0.454 121.549 121.223 -0.213 0.000 2.292 203 L HA 0.615 4.954 4.340 -0.002 0.000 0.284 203 L C -0.743 175.944 176.870 -0.305 0.000 1.065 203 L CA -0.404 54.273 54.840 -0.271 0.000 0.806 203 L CB 0.482 42.080 42.059 -0.768 0.000 1.175 203 L HN 0.409 nan 8.230 nan 0.000 0.431 204 F N 2.933 122.864 119.950 -0.031 0.000 2.520 204 F HA 0.519 5.045 4.527 -0.002 0.000 0.322 204 F C 0.774 176.669 175.800 0.158 0.000 1.103 204 F CA -0.855 57.169 58.000 0.040 0.000 0.926 204 F CB 1.595 40.592 39.000 -0.006 0.000 1.154 204 F HN 0.336 nan 8.300 nan 0.000 0.453 205 R N 3.019 123.681 120.500 0.269 0.000 2.560 205 R HA 0.226 4.565 4.340 -0.002 0.000 0.270 205 R C -1.828 174.561 176.300 0.147 0.000 1.074 205 R CA -1.486 54.721 56.100 0.179 0.000 1.140 205 R CB 0.382 30.736 30.300 0.089 0.000 1.073 205 R HN 0.298 nan 8.270 nan 0.000 0.527 206 P HA -0.200 nan 4.420 nan 0.000 0.215 206 P C 0.431 177.765 177.300 0.057 0.000 1.157 206 P CA 1.448 64.588 63.100 0.066 0.000 0.874 206 P CB 0.210 31.931 31.700 0.035 0.000 0.790 207 E N -0.783 119.443 120.200 0.043 0.000 2.219 207 E HA -0.124 4.225 4.350 -0.002 0.000 0.198 207 E C 2.029 178.655 176.600 0.044 0.000 0.998 207 E CA 1.525 57.943 56.400 0.031 0.000 0.818 207 E CB -1.376 28.334 29.700 0.016 0.000 0.741 207 E HN 0.291 nan 8.360 nan 0.000 0.477 208 G N 0.081 108.930 108.800 0.081 0.000 3.181 208 G HA2 0.067 4.026 3.960 -0.002 0.000 0.219 208 G HA3 0.067 4.026 3.960 -0.002 0.000 0.219 208 G C 0.244 175.237 174.900 0.155 0.000 1.182 208 G CA -0.355 44.812 45.100 0.111 0.000 0.791 208 G HN 0.135 nan 8.290 nan 0.000 0.537 209 L N 1.522 122.798 121.223 0.088 0.000 2.583 209 L HA 0.297 4.636 4.340 -0.002 0.000 0.239 209 L C 0.669 177.540 176.870 0.001 0.000 1.347 209 L CA -0.288 54.568 54.840 0.025 0.000 1.246 209 L CB 0.018 42.082 42.059 0.008 0.000 1.496 209 L HN 0.046 nan 8.230 nan 0.000 0.413 210 R N 1.176 121.679 120.500 0.006 0.000 2.221 210 R HA 0.581 4.920 4.340 -0.002 0.000 0.327 210 R C 0.385 176.682 176.300 -0.004 0.000 1.033 210 R CA 0.344 56.442 56.100 -0.004 0.000 0.887 210 R CB 1.341 31.643 30.300 0.003 0.000 1.057 210 R HN 0.603 nan 8.270 nan 0.000 0.455 211 G N 1.964 110.755 108.800 -0.017 0.000 2.318 211 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.367 211 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.367 211 G C -1.361 173.527 174.900 -0.019 0.000 1.260 211 G CA -0.927 44.187 45.100 0.023 0.000 1.055 211 G HN 0.642 nan 8.290 nan 0.000 0.484 212 H N 0.210 119.359 119.070 0.132 0.000 2.604 212 H HA 0.497 5.052 4.556 -0.001 0.000 0.306 212 H C 0.295 175.685 175.328 0.103 0.000 1.075 212 H CA -0.145 55.979 56.048 0.127 0.000 1.357 212 H CB 1.240 31.108 29.762 0.177 0.000 1.426 212 H HN 0.323 nan 8.280 nan 0.000 0.470 213 L N 4.167 125.473 121.223 0.138 0.000 2.375 213 L HA 0.267 4.606 4.340 -0.002 0.000 0.271 213 L C -0.429 176.501 176.870 0.100 0.000 1.107 213 L CA -0.474 54.421 54.840 0.091 0.000 0.806 213 L CB 0.758 42.845 42.059 0.046 0.000 1.146 213 L HN 0.307 nan 8.230 nan 0.000 0.447 214 L N 2.972 124.241 121.223 0.076 0.000 2.359 214 L HA 0.596 4.935 4.340 -0.002 0.000 0.256 214 L C -0.943 175.960 176.870 0.055 0.000 1.026 214 L CA -0.249 54.627 54.840 0.060 0.000 0.828 214 L CB 2.012 44.103 42.059 0.054 0.000 1.406 214 L HN 0.333 nan 8.230 nan 0.000 0.413 215 L N 1.275 122.534 121.223 0.060 0.000 2.362 215 L HA 0.935 5.274 4.340 -0.002 0.000 0.275 215 L C -0.562 176.358 176.870 0.083 0.000 0.998 215 L CA -0.704 54.186 54.840 0.083 0.000 0.820 215 L CB 1.921 44.060 42.059 0.132 0.000 1.270 215 L HN 0.712 nan 8.230 nan 0.000 0.415 216 A N 1.985 124.846 122.820 0.068 0.000 2.371 216 A HA 0.985 5.304 4.320 -0.002 0.000 0.311 216 A C -0.268 177.368 177.584 0.087 0.000 1.068 216 A CA -0.243 51.826 52.037 0.052 0.000 0.744 216 A CB 1.805 20.781 19.000 -0.040 0.000 1.239 216 A HN 0.816 nan 8.150 nan 0.000 0.435 217 G N -0.552 108.329 108.800 0.134 0.000 2.523 217 G HA2 0.444 4.403 3.960 -0.002 0.000 0.291 217 G HA3 0.444 4.403 3.960 -0.002 0.000 0.291 217 G C 0.414 175.447 174.900 0.222 0.000 1.450 217 G CA 0.287 45.485 45.100 0.162 0.000 0.790 217 G HN 0.687 nan 8.290 nan 0.000 0.496 218 S N -0.493 115.351 115.700 0.241 0.000 2.419 218 S HA -0.062 4.407 4.470 -0.002 0.000 0.233 218 S C 2.350 177.067 174.600 0.195 0.000 1.016 218 S CA 1.798 60.142 58.200 0.240 0.000 0.974 218 S CB -0.155 63.192 63.200 0.246 0.000 0.786 218 S HN 1.091 nan 8.310 nan 0.000 0.492 219 G N 0.512 109.449 108.800 0.228 0.000 2.650 219 G HA2 0.070 4.029 3.960 -0.002 0.000 0.214 219 G HA3 0.070 4.029 3.960 -0.002 0.000 0.214 219 G C 1.099 176.235 174.900 0.393 0.000 1.136 219 G CA 1.009 46.289 45.100 0.301 0.000 0.789 219 G HN 0.592 nan 8.290 nan 0.000 0.536 220 V N -4.770 115.351 119.914 0.345 0.000 3.356 220 V HA 0.575 4.694 4.120 -0.002 0.000 0.274 220 V C 1.434 177.774 176.094 0.410 0.000 1.631 220 V CA 0.649 63.188 62.300 0.398 0.000 1.025 220 V CB -0.260 31.761 31.823 0.329 0.000 0.840 220 V HN 1.087 nan 8.190 nan 0.000 0.419 221 G N 1.826 110.810 108.800 0.306 0.000 2.543 221 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.286 221 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.286 221 G C -0.531 174.525 174.900 0.260 0.000 1.153 221 G CA 0.532 45.811 45.100 0.298 0.000 0.968 221 G HN 1.244 nan 8.290 nan 0.000 0.544 222 L N 0.188 121.596 121.223 0.308 0.000 2.316 222 L HA 0.852 5.191 4.340 -0.002 0.000 0.280 222 L C -0.734 176.308 176.870 0.286 0.000 1.006 222 L CA -0.741 54.232 54.840 0.220 0.000 0.836 222 L CB 1.372 43.533 42.059 0.169 0.000 1.221 222 L HN 0.917 nan 8.230 nan 0.000 0.418 223 L N 8.769 130.085 121.223 0.155 0.000 2.325 223 L HA 0.767 5.107 4.340 -0.002 0.000 0.281 223 L C -2.455 174.397 176.870 -0.030 0.000 1.004 223 L CA -1.730 53.106 54.840 -0.006 0.000 0.823 223 L CB 1.646 43.601 42.059 -0.174 0.000 1.236 223 L HN 0.436 nan 8.230 nan 0.000 0.415 224 P HA 0.138 nan 4.420 nan 0.000 0.278 224 P C -1.001 176.278 177.300 -0.035 0.000 1.238 224 P CA -0.227 62.868 63.100 -0.007 0.000 0.794 224 P CB 1.409 33.116 31.700 0.012 0.000 0.955 225 V N 4.861 124.785 119.914 0.017 0.000 2.364 225 V HA 0.296 4.415 4.120 -0.002 0.000 0.272 225 V C 0.967 177.082 176.094 0.035 0.000 1.036 225 V CA -0.158 62.153 62.300 0.018 0.000 0.880 225 V CB -0.212 31.635 31.823 0.041 0.000 0.991 225 V HN 0.903 nan 8.190 nan 0.000 0.460 226 R N 3.632 124.140 120.500 0.013 0.000 3.752 226 R HA -0.167 4.172 4.340 -0.002 0.000 0.536 226 R C -3.024 173.307 176.300 0.051 0.000 0.241 226 R CA -0.565 55.550 56.100 0.026 0.000 1.666 226 R CB -2.134 28.183 30.300 0.028 0.000 1.026 226 R HN 0.457 nan 8.270 nan 0.000 0.556 227 P HA 0.141 nan 4.420 nan 0.000 0.265 227 P C -2.115 175.254 177.300 0.115 0.000 1.193 227 P CA -0.582 62.557 63.100 0.065 0.000 0.765 227 P CB 0.355 32.090 31.700 0.060 0.000 0.823 228 P HA 0.180 nan 4.420 nan 0.000 0.272 228 P C -2.492 174.702 177.300 -0.177 0.000 1.240 228 P CA -1.623 61.463 63.100 -0.023 0.000 0.791 228 P CB -0.725 30.947 31.700 -0.047 0.000 0.978 229 P HA 0.206 nan 4.420 nan 0.000 0.278 229 P C -1.980 175.139 177.300 -0.301 0.000 1.238 229 P CA -1.848 60.921 63.100 -0.551 0.000 0.794 229 P CB -0.160 31.099 31.700 -0.735 0.000 0.955 230 P HA -0.179 nan 4.420 nan 0.000 0.216 230 P C 1.105 178.310 177.300 -0.159 0.000 1.150 230 P CA 1.549 64.576 63.100 -0.121 0.000 0.843 230 P CB 0.062 31.726 31.700 -0.059 0.000 0.787 231 E N -0.709 119.351 120.200 -0.234 0.000 2.265 231 E HA -0.069 4.280 4.350 -0.002 0.000 0.196 231 E C 1.822 178.236 176.600 -0.310 0.000 0.996 231 E CA 0.759 57.002 56.400 -0.261 0.000 0.832 231 E CB -0.618 28.866 29.700 -0.359 0.000 0.756 231 E HN 0.292 nan 8.360 nan 0.000 0.491 232 L N -0.116 120.887 121.223 -0.366 0.000 2.640 232 L HA 0.156 4.495 4.340 -0.002 0.000 0.230 232 L C 1.510 178.302 176.870 -0.130 0.000 1.123 232 L CA -0.092 54.580 54.840 -0.280 0.000 0.900 232 L CB 0.031 41.872 42.059 -0.363 0.000 1.146 232 L HN 0.159 nan 8.230 nan 0.000 0.484 233 L N 0.844 121.998 121.223 -0.116 0.000 2.021 233 L HA -0.193 4.146 4.340 -0.002 0.000 0.215 233 L C -0.182 176.664 176.870 -0.040 0.000 1.074 233 L CA 1.737 56.539 54.840 -0.062 0.000 0.760 233 L CB -1.940 40.084 42.059 -0.059 0.000 0.889 233 L HN 0.257 nan 8.230 nan 0.000 0.433 234 P HA -0.168 nan 4.420 nan 0.000 0.218 234 P C 1.959 179.245 177.300 -0.023 0.000 1.148 234 P CA 1.426 64.502 63.100 -0.040 0.000 0.822 234 P CB 0.016 31.691 31.700 -0.041 0.000 0.784 235 L N -1.331 119.906 121.223 0.023 0.000 2.072 235 L HA -0.087 4.252 4.340 -0.002 0.000 0.205 235 L C 2.557 179.563 176.870 0.227 0.000 1.079 235 L CA 1.192 56.125 54.840 0.155 0.000 0.752 235 L CB -0.789 41.388 42.059 0.196 0.000 0.906 235 L HN -0.087 nan 8.230 nan 0.000 0.436 236 I N -0.218 120.429 120.570 0.130 0.000 2.163 236 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 236 I C 2.648 178.797 176.117 0.054 0.000 1.085 236 I CA 1.187 62.567 61.300 0.134 0.000 1.347 236 I CB -0.305 37.759 38.000 0.106 0.000 1.044 236 I HN 0.261 nan 8.210 nan 0.000 0.408 237 E N 0.560 120.754 120.200 -0.010 0.000 2.058 237 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 237 E C 2.202 178.733 176.600 -0.114 0.000 0.997 237 E CA 1.271 57.630 56.400 -0.069 0.000 0.801 237 E CB -0.446 29.212 29.700 -0.071 0.000 0.746 237 E HN 0.433 nan 8.360 nan 0.000 0.450 238 R N -0.353 120.045 120.500 -0.170 0.000 2.105 238 R HA -0.112 4.228 4.340 -0.002 0.000 0.239 238 R C 1.708 177.724 176.300 -0.473 0.000 1.135 238 R CA 1.267 57.136 56.100 -0.385 0.000 0.967 238 R CB -0.145 29.801 30.300 -0.590 0.000 0.861 238 R HN 0.080 nan 8.270 nan 0.000 0.442 239 F N -0.029 119.934 119.950 0.021 0.000 2.727 239 F HA 0.205 4.731 4.527 -0.001 0.000 0.302 239 F C 0.260 176.049 175.800 -0.017 0.000 1.097 239 F CA -0.646 57.385 58.000 0.051 0.000 1.330 239 F CB 0.073 39.151 39.000 0.129 0.000 1.084 239 F HN -0.028 nan 8.300 nan 0.000 0.578 240 L N 3.175 124.401 121.223 0.004 0.000 2.540 240 L HA 0.152 4.491 4.340 -0.002 0.000 0.276 240 L C -2.183 174.630 176.870 -0.095 0.000 1.212 240 L CA -1.578 53.166 54.840 -0.160 0.000 0.893 240 L CB -0.116 41.791 42.059 -0.254 0.000 1.138 240 L HN -0.184 nan 8.230 nan 0.000 0.491 241 P HA 0.046 nan 4.420 nan 0.000 0.264 241 P C -0.979 176.286 177.300 -0.058 0.000 1.193 241 P CA 0.090 63.139 63.100 -0.086 0.000 0.763 241 P CB 0.603 32.290 31.700 -0.022 0.000 0.810 242 A N 2.735 125.477 122.820 -0.131 0.000 3.091 242 A HA 0.254 4.573 4.320 -0.002 0.000 0.264 242 A C 0.476 177.987 177.584 -0.121 0.000 1.673 242 A CA -0.095 51.893 52.037 -0.082 0.000 1.362 242 A CB -1.077 17.859 19.000 -0.107 0.000 1.137 242 A HN 0.621 nan 8.150 nan 0.000 0.617 243 c N -0.788 117.715 118.600 -0.163 0.000 3.486 243 c HA 0.271 4.840 4.570 -0.002 0.000 0.264 243 c C 0.550 174.374 174.090 -0.443 0.000 1.756 243 c CA -0.246 55.896 56.329 -0.312 0.000 1.764 243 c CB -1.657 40.639 42.510 -0.356 0.000 3.238 243 c HN 0.852 nan 8.230 nan 0.000 0.524 244 Y N 1.130 121.435 120.300 0.008 0.000 2.444 244 Y HA 0.336 4.885 4.550 -0.002 0.000 0.249 244 Y C 1.837 177.741 175.900 0.006 0.000 1.134 244 Y CA 0.684 58.794 58.100 0.017 0.000 1.261 244 Y CB -0.418 38.046 38.460 0.006 0.000 1.143 244 Y HN 0.309 nan 8.280 nan 0.000 0.523 245 T N 0.000 114.604 114.554 0.084 0.000 3.816 245 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 245 T CA 0.000 62.132 62.100 0.053 0.000 1.349 245 T CB 0.000 68.883 68.868 0.025 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658