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_A 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 AcY 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 0.000 176.322 176.300 0.037 0.000 0.893 2 R CA 0.000 56.127 56.100 0.044 0.000 0.921 2 R CB 0.000 30.338 30.300 0.064 0.000 0.687 3 L N 4.687 125.929 121.223 0.032 0.000 2.322 3 L HA 0.561 4.900 4.340 -0.002 0.000 0.281 3 L C -0.762 176.124 176.870 0.027 0.000 1.014 3 L CA -1.223 53.632 54.840 0.025 0.000 0.815 3 L CB 1.743 43.812 42.059 0.017 0.000 1.247 3 L HN 0.455 nan 8.230 nan 0.000 0.421 4 L N 4.796 126.035 121.223 0.028 0.000 2.280 4 L HA 0.467 4.806 4.340 -0.002 0.000 0.287 4 L C 0.187 177.068 176.870 0.019 0.000 1.023 4 L CA 0.073 54.929 54.840 0.027 0.000 0.819 4 L CB 0.545 42.625 42.059 0.034 0.000 1.212 4 L HN 0.578 nan 8.230 nan 0.000 0.420 5 N N 4.552 123.260 118.700 0.014 0.000 2.708 5 N HA -0.238 4.501 4.740 -0.002 0.000 0.251 5 N C 0.987 176.503 175.510 0.010 0.000 1.017 5 N CA 1.280 54.336 53.050 0.011 0.000 0.742 5 N CB -1.236 37.257 38.487 0.011 0.000 0.943 5 N HN 1.207 nan 8.380 nan 0.000 0.539 6 G N -2.900 105.906 108.800 0.010 0.000 2.213 6 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.236 6 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.236 6 G C 0.122 175.028 174.900 0.010 0.000 0.991 6 G CA 0.469 45.574 45.100 0.009 0.000 0.629 6 G HN 0.519 nan 8.290 nan 0.000 0.517 7 T N 3.206 117.767 114.554 0.012 0.000 2.779 7 T HA 0.579 4.928 4.350 -0.002 0.000 0.280 7 T C -2.507 172.202 174.700 0.016 0.000 0.987 7 T CA -0.987 61.121 62.100 0.013 0.000 0.966 7 T CB 2.410 71.285 68.868 0.012 0.000 0.933 7 T HN 0.028 nan 8.240 nan 0.000 0.442 8 P HA 0.123 nan 4.420 nan 0.000 0.263 8 P C -1.045 176.266 177.300 0.018 0.000 1.175 8 P CA -0.311 62.798 63.100 0.016 0.000 0.761 8 P CB 0.355 32.063 31.700 0.013 0.000 0.794 9 L N 3.211 124.448 121.223 0.023 0.000 2.409 9 L HA 0.718 5.057 4.340 -0.002 0.000 0.272 9 L C -0.802 176.082 176.870 0.022 0.000 0.980 9 L CA -0.813 54.042 54.840 0.025 0.000 0.826 9 L CB 1.530 43.611 42.059 0.037 0.000 1.268 9 L HN 0.370 nan 8.230 nan 0.000 0.407 10 A N 4.368 127.196 122.820 0.013 0.000 2.304 10 A HA 0.636 4.955 4.320 -0.002 0.000 0.301 10 A C 0.726 178.310 177.584 -0.001 0.000 1.132 10 A CA -0.158 51.882 52.037 0.005 0.000 0.819 10 A CB 0.244 19.244 19.000 -0.001 0.000 1.094 10 A HN 1.295 nan 8.150 nan 0.000 0.492 11 L N 0.767 121.984 121.223 -0.010 0.000 4.728 11 L HA -0.206 4.133 4.340 -0.002 0.000 0.053 11 L C 1.713 178.562 176.870 -0.035 0.000 2.527 11 L CA 3.050 57.873 54.840 -0.028 0.000 1.877 11 L CB -1.661 40.380 42.059 -0.030 0.000 2.537 11 L HN 2.639 nan 8.230 nan 0.000 0.771 12 A N -2.015 120.780 122.820 -0.043 0.000 1.282 12 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 12 A C 0.426 177.962 177.584 -0.080 0.000 0.471 12 A CA 1.549 53.556 52.037 -0.051 0.000 1.097 12 A CB -1.816 17.165 19.000 -0.032 0.000 1.470 12 A HN 0.880 nan 8.150 nan 0.000 0.723 13 L N 0.544 121.719 121.223 -0.080 0.000 2.354 13 L HA 0.620 4.958 4.340 -0.002 0.000 0.269 13 L C -2.457 174.350 176.870 -0.104 0.000 1.005 13 L CA -2.333 52.437 54.840 -0.116 0.000 0.819 13 L CB 1.822 43.836 42.059 -0.074 0.000 1.311 13 L HN 0.250 nan 8.230 nan 0.000 0.423 14 P HA 0.005 nan 4.420 nan 0.000 0.269 14 P C 0.358 177.568 177.300 -0.149 0.000 1.215 14 P CA -0.207 62.836 63.100 -0.095 0.000 0.780 14 P CB 0.701 32.371 31.700 -0.049 0.000 0.898 15 E N 2.133 122.174 120.200 -0.264 0.000 2.058 15 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 15 E C 1.738 178.081 176.600 -0.427 0.000 0.997 15 E CA 1.526 57.602 56.400 -0.540 0.000 0.801 15 E CB -0.467 28.972 29.700 -0.434 0.000 0.746 15 E HN 0.457 nan 8.360 nan 0.000 0.450 16 A N 0.609 123.314 122.820 -0.192 0.000 1.917 16 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 16 A C 2.064 179.658 177.584 0.016 0.000 1.182 16 A CA 1.651 53.651 52.037 -0.062 0.000 0.633 16 A CB -1.028 18.024 19.000 0.087 0.000 0.819 16 A HN 0.563 nan 8.150 nan 0.000 0.448 17 F N -0.437 119.459 119.950 -0.090 0.000 2.146 17 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 17 F C 1.804 177.583 175.800 -0.035 0.000 1.096 17 F CA 1.462 59.441 58.000 -0.035 0.000 1.275 17 F CB -0.052 38.925 39.000 -0.038 0.000 1.008 17 F HN 0.144 nan 8.300 nan 0.000 0.480 18 L N -1.035 120.208 121.223 0.033 0.000 2.127 18 L HA -0.106 4.233 4.340 -0.002 0.000 0.203 18 L C 1.927 178.869 176.870 0.119 0.000 1.080 18 L CA 1.552 56.405 54.840 0.020 0.000 0.768 18 L CB -1.429 40.581 42.059 -0.082 0.000 0.924 18 L HN 0.129 nan 8.230 nan 0.000 0.444 19 Y N -1.946 118.283 120.300 -0.119 0.000 2.510 19 Y HA 0.114 4.663 4.550 -0.002 0.000 0.273 19 Y C 1.925 177.839 175.900 0.023 0.000 1.119 19 Y CA 0.207 58.230 58.100 -0.128 0.000 1.286 19 Y CB -0.572 37.722 38.460 -0.276 0.000 1.061 19 Y HN 0.397 nan 8.280 nan 0.000 0.542 20 H N -2.032 117.118 119.070 0.132 0.000 3.058 20 H HA 0.334 4.889 4.556 -0.002 0.000 0.266 20 H C 1.517 176.854 175.328 0.015 0.000 1.135 20 H CA 0.088 56.178 56.048 0.070 0.000 1.174 20 H CB 0.806 30.611 29.762 0.071 0.000 1.581 20 H HN 0.234 nan 8.280 nan 0.000 0.553 21 G N 1.778 110.618 108.800 0.067 0.000 2.249 21 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.273 21 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.273 21 G C 0.452 175.340 174.900 -0.019 0.000 1.036 21 G CA 0.315 45.398 45.100 -0.028 0.000 0.824 21 G HN 0.533 nan 8.290 nan 0.000 0.504 22 A N 0.289 123.108 122.820 -0.001 0.000 2.990 22 A HA 0.690 5.009 4.320 -0.002 0.000 0.282 22 A C 0.846 178.479 177.584 0.082 0.000 1.688 22 A CA 0.902 52.978 52.037 0.066 0.000 1.391 22 A CB -0.365 18.713 19.000 0.129 0.000 1.112 22 A HN 2.016 nan 8.150 nan 0.000 0.588 23 S N -0.318 115.427 115.700 0.074 0.000 2.565 23 S HA 0.716 5.184 4.470 -0.002 0.000 0.269 23 S C -0.624 174.102 174.600 0.209 0.000 1.153 23 S CA -0.166 58.133 58.200 0.166 0.000 0.835 23 S CB 1.211 64.466 63.200 0.091 0.000 1.122 23 S HN 1.470 nan 8.310 nan 0.000 0.462 24 V N -0.466 119.611 119.914 0.272 0.000 2.919 24 V HA 1.030 5.149 4.120 -0.002 0.000 0.316 24 V C -0.638 175.693 176.094 0.395 0.000 1.077 24 V CA -1.025 61.453 62.300 0.295 0.000 0.977 24 V CB 0.874 32.837 31.823 0.232 0.000 1.039 24 V HN 1.468 nan 8.190 nan 0.000 0.441 25 F N -0.524 119.517 119.950 0.152 0.000 2.685 25 F HA 0.929 5.454 4.527 -0.003 0.000 0.315 25 F C -0.637 175.225 175.800 0.103 0.000 1.126 25 F CA -0.450 57.624 58.000 0.122 0.000 0.950 25 F CB 1.714 40.748 39.000 0.057 0.000 1.360 25 F HN 0.799 nan 8.300 nan 0.000 0.469 26 T N 0.096 114.740 114.554 0.149 0.000 2.868 26 T HA 0.592 4.940 4.350 -0.002 0.000 0.306 26 T C -1.594 173.147 174.700 0.068 0.000 1.224 26 T CA -0.285 61.819 62.100 0.006 0.000 1.012 26 T CB 1.857 70.767 68.868 0.071 0.000 1.221 26 T HN 1.128 nan 8.240 nan 0.000 0.499 27 T N 3.027 117.578 114.554 -0.005 0.000 2.861 27 T HA 0.749 5.097 4.350 -0.002 0.000 0.287 27 T C -1.528 172.976 174.700 -0.326 0.000 1.003 27 T CA -0.551 61.476 62.100 -0.123 0.000 0.977 27 T CB 0.571 69.458 68.868 0.032 0.000 0.996 27 T HN 0.365 nan 8.240 nan 0.000 0.448 28 L N 2.974 123.912 121.223 -0.475 0.000 2.323 28 L HA 0.703 5.042 4.340 -0.002 0.000 0.265 28 L C 0.130 176.804 176.870 -0.327 0.000 1.012 28 L CA -0.999 53.520 54.840 -0.534 0.000 0.820 28 L CB 1.790 43.444 42.059 -0.674 0.000 1.334 28 L HN 0.629 nan 8.230 nan 0.000 0.427 29 R N 0.774 121.097 120.500 -0.295 0.000 2.393 29 R HA 0.836 5.175 4.340 -0.002 0.000 0.310 29 R C -1.018 175.102 176.300 -0.300 0.000 0.968 29 R CA -0.501 55.395 56.100 -0.340 0.000 0.867 29 R CB 1.452 31.475 30.300 -0.462 0.000 1.124 29 R HN 0.834 nan 8.270 nan 0.000 0.450 30 A N 4.038 126.712 122.820 -0.243 0.000 2.290 30 A HA 0.385 4.703 4.320 -0.002 0.000 0.310 30 A C -0.882 176.591 177.584 -0.184 0.000 1.202 30 A CA -0.539 51.388 52.037 -0.182 0.000 0.837 30 A CB 0.794 19.732 19.000 -0.104 0.000 1.139 30 A HN 0.821 nan 8.150 nan 0.000 0.509 31 E N 0.990 121.083 120.200 -0.178 0.000 2.234 31 E HA 0.497 4.845 4.350 -0.002 0.000 0.266 31 E C 0.445 176.980 176.600 -0.108 0.000 0.877 31 E CA -0.407 55.899 56.400 -0.156 0.000 0.758 31 E CB 1.731 31.312 29.700 -0.199 0.000 1.170 31 E HN 1.289 nan 8.360 nan 0.000 0.415 32 G N 2.188 110.943 108.800 -0.076 0.000 2.321 32 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.287 32 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.287 32 G C 0.870 175.747 174.900 -0.038 0.000 1.018 32 G CA 0.808 45.879 45.100 -0.050 0.000 0.855 32 G HN 1.192 nan 8.290 nan 0.000 0.507 33 G N -1.481 107.299 108.800 -0.034 0.000 2.198 33 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.260 33 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.260 33 G C 0.186 175.072 174.900 -0.024 0.000 1.025 33 G CA 1.214 46.303 45.100 -0.018 0.000 0.769 33 G HN 1.418 nan 8.290 nan 0.000 0.507 34 R N 0.186 120.655 120.500 -0.051 0.000 2.514 34 R HA 0.533 4.871 4.340 -0.002 0.000 0.296 34 R C -2.878 173.365 176.300 -0.094 0.000 1.012 34 R CA -2.089 53.978 56.100 -0.056 0.000 0.897 34 R CB 2.207 32.470 30.300 -0.062 0.000 1.184 34 R HN 0.043 nan 8.270 nan 0.000 0.440 35 P HA 0.107 nan 4.420 nan 0.000 0.275 35 P C -0.912 176.295 177.300 -0.155 0.000 1.227 35 P CA -0.488 62.546 63.100 -0.110 0.000 0.781 35 P CB 0.625 32.299 31.700 -0.043 0.000 0.906 36 L N 4.449 125.517 121.223 -0.258 0.000 2.319 36 L HA 0.237 4.576 4.340 -0.002 0.000 0.280 36 L C 0.231 177.018 176.870 -0.138 0.000 1.099 36 L CA 0.276 54.834 54.840 -0.471 0.000 0.828 36 L CB -0.783 40.780 42.059 -0.826 0.000 1.150 36 L HN 0.491 nan 8.230 nan 0.000 0.442 37 W N 3.863 125.216 121.300 0.089 0.000 5.563 37 W HA -0.238 4.420 4.660 -0.002 0.000 0.396 37 W C 1.007 177.634 176.519 0.180 0.000 1.519 37 W CA 0.056 57.465 57.345 0.107 0.000 0.953 37 W CB -1.744 27.762 29.460 0.076 0.000 2.691 37 W HN 0.563 nan 8.180 nan 0.000 1.444 38 L N 1.230 122.619 121.223 0.276 0.000 2.012 38 L HA -0.195 4.143 4.340 -0.002 0.000 0.210 38 L C 2.215 179.228 176.870 0.238 0.000 1.073 38 L CA 2.813 57.800 54.840 0.245 0.000 0.748 38 L CB -0.409 41.753 42.059 0.172 0.000 0.891 38 L HN 0.013 nan 8.230 nan 0.000 0.431 39 E N -0.212 120.100 120.200 0.187 0.000 2.077 39 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 39 E C 2.104 178.757 176.600 0.089 0.000 0.989 39 E CA 1.443 57.919 56.400 0.127 0.000 0.800 39 E CB -0.198 29.561 29.700 0.099 0.000 0.746 39 E HN 0.528 nan 8.360 nan 0.000 0.452 40 E N -0.350 119.899 120.200 0.082 0.000 2.077 40 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 40 E C 2.007 178.557 176.600 -0.083 0.000 0.989 40 E CA 1.125 57.502 56.400 -0.038 0.000 0.800 40 E CB -0.172 29.464 29.700 -0.106 0.000 0.746 40 E HN 0.377 nan 8.360 nan 0.000 0.452 41 H N -0.057 119.035 119.070 0.037 0.000 2.321 41 H HA -0.058 4.496 4.556 -0.002 0.000 0.300 41 H C 2.206 177.512 175.328 -0.037 0.000 1.087 41 H CA 1.282 57.330 56.048 0.000 0.000 1.319 41 H CB -0.204 29.582 29.762 0.041 0.000 1.379 41 H HN 0.163 nan 8.280 nan 0.000 0.501 42 L N -0.014 121.288 121.223 0.132 0.000 2.093 42 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 42 L C 2.937 179.753 176.870 -0.090 0.000 1.085 42 L CA 0.816 55.684 54.840 0.047 0.000 0.755 42 L CB -0.494 41.641 42.059 0.127 0.000 0.904 42 L HN 0.193 nan 8.230 nan 0.000 0.435 43 A N 0.187 122.961 122.820 -0.076 0.000 1.902 43 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 43 A C 2.447 179.910 177.584 -0.202 0.000 1.181 43 A CA 1.774 53.729 52.037 -0.137 0.000 0.623 43 A CB -0.569 18.381 19.000 -0.083 0.000 0.818 43 A HN 0.324 nan 8.150 nan 0.000 0.443 44 R N -0.930 119.440 120.500 -0.215 0.000 2.073 44 R HA -0.126 4.212 4.340 -0.002 0.000 0.234 44 R C 2.067 178.077 176.300 -0.483 0.000 1.134 44 R CA 1.671 57.554 56.100 -0.363 0.000 0.952 44 R CB -0.413 29.651 30.300 -0.393 0.000 0.850 44 R HN 0.432 nan 8.270 nan 0.000 0.433 45 L N 1.349 122.389 121.223 -0.306 0.000 2.046 45 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 45 L C 2.513 179.278 176.870 -0.175 0.000 1.077 45 L CA 1.805 56.539 54.840 -0.176 0.000 0.747 45 L CB -0.527 41.505 42.059 -0.045 0.000 0.896 45 L HN 0.138 nan 8.230 nan 0.000 0.432 46 R N -0.751 119.483 120.500 -0.443 0.000 2.073 46 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 46 R C 2.439 178.583 176.300 -0.260 0.000 1.134 46 R CA 1.479 57.153 56.100 -0.709 0.000 0.952 46 R CB -0.187 29.419 30.300 -1.156 0.000 0.850 46 R HN 0.335 nan 8.270 nan 0.000 0.433 47 R N -0.806 119.586 120.500 -0.180 0.000 2.081 47 R HA -0.141 4.197 4.340 -0.002 0.000 0.235 47 R C 2.256 178.632 176.300 0.126 0.000 1.131 47 R CA 1.992 58.084 56.100 -0.013 0.000 0.960 47 R CB -0.498 29.821 30.300 0.031 0.000 0.856 47 R HN 0.571 nan 8.270 nan 0.000 0.436 48 H N -0.375 118.692 119.070 -0.005 0.000 2.353 48 H HA -0.048 4.507 4.556 -0.002 0.000 0.300 48 H C 2.183 177.449 175.328 -0.104 0.000 1.090 48 H CA 0.621 56.656 56.048 -0.023 0.000 1.327 48 H CB 0.064 29.865 29.762 0.066 0.000 1.383 48 H HN 0.311 nan 8.280 nan 0.000 0.508 49 A N 1.325 124.211 122.820 0.109 0.000 1.877 49 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 49 A C 2.428 180.037 177.584 0.042 0.000 1.186 49 A CA 1.105 53.204 52.037 0.104 0.000 0.620 49 A CB -0.776 18.344 19.000 0.200 0.000 0.822 49 A HN 0.253 nan 8.150 nan 0.000 0.443 50 L N -0.827 120.414 121.223 0.031 0.000 2.046 50 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 50 L C 3.048 179.901 176.870 -0.028 0.000 1.077 50 L CA 1.079 55.929 54.840 0.017 0.000 0.747 50 L CB -0.622 41.449 42.059 0.019 0.000 0.896 50 L HN 0.447 nan 8.230 nan 0.000 0.432 51 A N -0.039 122.729 122.820 -0.086 0.000 2.015 51 A HA -0.073 4.245 4.320 -0.002 0.000 0.219 51 A C 1.999 179.436 177.584 -0.246 0.000 1.163 51 A CA 1.132 53.063 52.037 -0.178 0.000 0.646 51 A CB -0.432 18.384 19.000 -0.308 0.000 0.806 51 A HN 0.434 nan 8.150 nan 0.000 0.448 52 L N -1.322 119.758 121.223 -0.238 0.000 2.653 52 L HA 0.277 4.615 4.340 -0.002 0.000 0.231 52 L C 1.384 178.225 176.870 -0.047 0.000 1.153 52 L CA 0.390 55.134 54.840 -0.160 0.000 0.933 52 L CB -0.300 41.660 42.059 -0.166 0.000 1.175 52 L HN 0.525 nan 8.230 nan 0.000 0.473 53 G N 1.098 109.884 108.800 -0.024 0.000 2.147 53 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 53 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 53 G C -0.008 174.914 174.900 0.036 0.000 1.005 53 G CA -0.118 44.989 45.100 0.011 0.000 0.713 53 G HN 0.260 nan 8.290 nan 0.000 0.515 54 L N 0.996 122.250 121.223 0.051 0.000 2.307 54 L HA 0.541 4.879 4.340 -0.002 0.000 0.282 54 L C 0.802 177.734 176.870 0.102 0.000 1.051 54 L CA -0.835 54.055 54.840 0.084 0.000 0.804 54 L CB 1.727 43.855 42.059 0.116 0.000 1.197 54 L HN 0.122 nan 8.230 nan 0.000 0.431 55 S N 1.241 116.996 115.700 0.093 0.000 2.533 55 S HA 0.120 4.589 4.470 -0.002 0.000 0.282 55 S C -0.589 174.107 174.600 0.160 0.000 1.304 55 S CA -0.211 58.050 58.200 0.101 0.000 1.063 55 S CB 0.191 63.420 63.200 0.049 0.000 0.881 55 S HN 0.343 nan 8.310 nan 0.000 0.493 56 Y N 4.941 125.276 120.300 0.059 0.000 2.313 56 Y HA 0.374 4.922 4.550 -0.002 0.000 0.332 56 Y C -1.870 174.070 175.900 0.065 0.000 1.071 56 Y CA -2.303 55.853 58.100 0.093 0.000 1.169 56 Y CB 0.654 39.172 38.460 0.095 0.000 1.192 56 Y HN 0.488 nan 8.280 nan 0.000 0.487 57 P HA 0.135 nan 4.420 nan 0.000 0.222 57 P C -0.261 176.695 177.300 -0.574 0.000 1.147 57 P CA 1.533 64.321 63.100 -0.520 0.000 0.790 57 P CB -0.015 31.299 31.700 -0.644 0.000 0.780 58 G N 0.021 108.248 108.800 -0.955 0.000 2.712 58 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.686 58 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.686 58 G C -0.070 174.712 174.900 -0.197 0.000 1.181 58 G CA -0.255 44.621 45.100 -0.372 0.000 0.762 58 G HN -0.074 nan 8.290 nan 0.000 0.641 59 D N 0.490 120.985 120.400 0.157 0.000 2.123 59 D HA -0.070 4.569 4.640 -0.002 0.000 0.196 59 D C 2.263 178.613 176.300 0.084 0.000 0.992 59 D CA 1.549 55.680 54.000 0.218 0.000 0.833 59 D CB 0.103 41.029 40.800 0.209 0.000 0.954 59 D HN 0.494 nan 8.370 nan 0.000 0.455 60 E N 0.590 120.797 120.200 0.012 0.000 2.097 60 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 60 E C 2.063 178.607 176.600 -0.093 0.000 1.000 60 E CA 1.076 57.460 56.400 -0.027 0.000 0.804 60 E CB -0.521 29.159 29.700 -0.035 0.000 0.740 60 E HN 0.260 nan 8.360 nan 0.000 0.454 61 A N 0.062 122.765 122.820 -0.195 0.000 1.908 61 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 61 A C 2.118 179.458 177.584 -0.408 0.000 1.181 61 A CA 1.424 53.258 52.037 -0.338 0.000 0.627 61 A CB -0.848 17.852 19.000 -0.501 0.000 0.818 61 A HN 0.216 nan 8.150 nan 0.000 0.445 62 F N -0.063 119.717 119.950 -0.282 0.000 2.186 62 F HA -0.040 4.486 4.527 -0.003 0.000 0.299 62 F C 2.101 177.743 175.800 -0.264 0.000 1.090 62 F CA 1.052 58.793 58.000 -0.431 0.000 1.307 62 F CB -0.482 38.131 39.000 -0.646 0.000 1.019 62 F HN 0.087 nan 8.300 nan 0.000 0.489 63 L N -0.380 120.862 121.223 0.032 0.000 2.046 63 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 63 L C 2.430 179.312 176.870 0.020 0.000 1.077 63 L CA 1.593 56.463 54.840 0.050 0.000 0.747 63 L CB -0.701 41.388 42.059 0.049 0.000 0.896 63 L HN 0.133 nan 8.230 nan 0.000 0.432 64 E N 0.410 120.592 120.200 -0.030 0.000 2.058 64 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 64 E C 1.721 178.305 176.600 -0.027 0.000 0.997 64 E CA 1.785 58.161 56.400 -0.041 0.000 0.801 64 E CB 0.111 29.762 29.700 -0.082 0.000 0.746 64 E HN 0.388 nan 8.360 nan 0.000 0.450 65 D N 0.102 120.474 120.400 -0.047 0.000 2.117 65 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 65 D C 1.892 178.249 176.300 0.095 0.000 0.987 65 D CA 0.605 54.607 54.000 0.003 0.000 0.829 65 D CB -0.274 40.516 40.800 -0.017 0.000 0.961 65 D HN 0.166 nan 8.370 nan 0.000 0.460 66 L N 1.228 122.532 121.223 0.135 0.000 2.083 66 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 66 L C 1.960 178.895 176.870 0.107 0.000 1.083 66 L CA 1.633 56.586 54.840 0.189 0.000 0.752 66 L CB -0.398 41.797 42.059 0.226 0.000 0.899 66 L HN -0.012 nan 8.230 nan 0.000 0.433 67 E N -0.862 119.377 120.200 0.065 0.000 2.097 67 E HA -0.277 4.071 4.350 -0.002 0.000 0.196 67 E C 2.132 178.749 176.600 0.028 0.000 1.000 67 E CA 1.402 57.825 56.400 0.037 0.000 0.804 67 E CB -0.269 29.442 29.700 0.017 0.000 0.740 67 E HN 0.654 nan 8.360 nan 0.000 0.454 68 A N 0.762 123.598 122.820 0.027 0.000 1.855 68 A HA -0.085 4.233 4.320 -0.002 0.000 0.213 68 A C 2.183 179.781 177.584 0.024 0.000 1.195 68 A CA 0.746 52.791 52.037 0.013 0.000 0.610 68 A CB -0.617 18.385 19.000 0.003 0.000 0.837 68 A HN 0.112 nan 8.150 nan 0.000 0.444 69 L N -0.707 120.557 121.223 0.068 0.000 2.043 69 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 69 L C 2.314 179.238 176.870 0.089 0.000 1.075 69 L CA 0.782 55.681 54.840 0.097 0.000 0.752 69 L CB -0.643 41.516 42.059 0.167 0.000 0.891 69 L HN 0.264 nan 8.230 nan 0.000 0.432 70 L N -0.253 121.018 121.223 0.079 0.000 2.265 70 L HA -0.155 4.184 4.340 -0.002 0.000 0.215 70 L C 2.315 179.214 176.870 0.048 0.000 1.117 70 L CA 1.638 56.518 54.840 0.066 0.000 0.782 70 L CB -0.785 41.305 42.059 0.052 0.000 0.914 70 L HN 0.196 nan 8.230 nan 0.000 0.441 71 R N -1.631 118.879 120.500 0.018 0.000 2.393 71 R HA 0.246 4.584 4.340 -0.002 0.000 0.244 71 R C 1.901 178.155 176.300 -0.077 0.000 0.920 71 R CA 0.501 56.593 56.100 -0.014 0.000 1.076 71 R CB 0.058 30.344 30.300 -0.023 0.000 1.119 71 R HN 0.205 nan 8.270 nan 0.000 0.524 72 A N 0.570 123.322 122.820 -0.114 0.000 2.066 72 A HA -0.005 4.313 4.320 -0.002 0.000 0.218 72 A C 0.412 177.496 177.584 -0.833 0.000 1.157 72 A CA 0.861 52.639 52.037 -0.431 0.000 0.670 72 A CB 0.074 18.824 19.000 -0.417 0.000 0.804 72 A HN 0.197 nan 8.150 nan 0.000 0.453 73 F N -0.625 119.330 119.950 0.009 0.000 2.710 73 F HA 0.304 4.830 4.527 -0.002 0.000 0.345 73 F C -1.668 174.135 175.800 0.005 0.000 1.362 73 F CA -1.810 56.195 58.000 0.008 0.000 1.175 73 F CB 1.175 40.181 39.000 0.010 0.000 1.561 73 F HN 0.017 nan 8.300 nan 0.000 0.593 74 P HA -0.205 nan 4.420 nan 0.000 0.218 74 P C 0.896 178.236 177.300 0.067 0.000 1.146 74 P CA 1.478 64.611 63.100 0.056 0.000 0.813 74 P CB 0.341 32.052 31.700 0.017 0.000 0.778 75 K N -0.760 119.693 120.400 0.087 0.000 2.426 75 K HA 0.244 4.562 4.320 -0.002 0.000 0.193 75 K C 0.914 177.552 176.600 0.064 0.000 1.028 75 K CA -0.069 56.258 56.287 0.066 0.000 1.047 75 K CB 0.242 32.779 32.500 0.061 0.000 0.821 75 K HN 0.070 nan 8.250 nan 0.000 0.513 76 A N 2.047 124.918 122.820 0.085 0.000 2.289 76 A HA 0.304 4.622 4.320 -0.002 0.000 0.298 76 A C -1.810 175.798 177.584 0.040 0.000 1.208 76 A CA -1.378 50.691 52.037 0.053 0.000 0.845 76 A CB 0.522 19.548 19.000 0.043 0.000 1.125 76 A HN -0.069 nan 8.150 nan 0.000 0.517 77 P HA -0.092 nan 4.420 nan 0.000 0.216 77 P C 0.003 177.299 177.300 -0.007 0.000 1.154 77 P CA 1.186 64.288 63.100 0.003 0.000 0.865 77 P CB 0.065 31.760 31.700 -0.008 0.000 0.789 78 c N -2.108 116.498 118.600 0.010 0.000 3.080 78 c HA 0.606 5.175 4.570 -0.002 0.000 0.307 78 c C -0.482 173.626 174.090 0.030 0.000 1.311 78 c CA -0.862 55.461 56.329 -0.010 0.000 1.533 78 c CB 1.415 43.902 42.510 -0.039 0.000 1.970 78 c HN -0.011 nan 8.230 nan 0.000 0.467 79 L N 1.360 122.571 121.223 -0.020 0.000 2.381 79 L HA 0.630 4.968 4.340 -0.002 0.000 0.268 79 L C -0.170 176.673 176.870 -0.044 0.000 0.997 79 L CA -0.568 54.268 54.840 -0.007 0.000 0.818 79 L CB 1.545 43.614 42.059 0.017 0.000 1.310 79 L HN 0.636 nan 8.230 nan 0.000 0.416 80 R N 2.718 123.220 120.500 0.002 0.000 2.265 80 R HA 0.658 4.996 4.340 -0.002 0.000 0.319 80 R C -1.406 174.850 176.300 -0.073 0.000 1.006 80 R CA -0.435 55.654 56.100 -0.019 0.000 0.880 80 R CB 0.751 31.091 30.300 0.067 0.000 1.077 80 R HN 0.559 nan 8.270 nan 0.000 0.454 81 L N 4.171 125.297 121.223 -0.161 0.000 2.334 81 L HA 0.608 4.946 4.340 -0.002 0.000 0.276 81 L C -0.021 176.678 176.870 -0.284 0.000 1.014 81 L CA -0.913 53.782 54.840 -0.242 0.000 0.815 81 L CB 1.953 43.757 42.059 -0.426 0.000 1.268 81 L HN 0.548 nan 8.230 nan 0.000 0.428 82 R N 1.889 122.269 120.500 -0.199 0.000 2.575 82 R HA 0.558 4.896 4.340 -0.002 0.000 0.293 82 R C -1.884 174.458 176.300 0.070 0.000 0.983 82 R CA -0.587 55.455 56.100 -0.097 0.000 0.887 82 R CB 1.556 31.866 30.300 0.016 0.000 1.184 82 R HN 0.302 nan 8.270 nan 0.000 0.445 83 F N 1.798 121.803 119.950 0.091 0.000 2.426 83 F HA 0.418 4.944 4.527 -0.003 0.000 0.348 83 F C -0.016 175.910 175.800 0.210 0.000 1.124 83 F CA -0.643 57.426 58.000 0.114 0.000 1.008 83 F CB 2.381 41.238 39.000 -0.238 0.000 1.139 83 F HN 0.280 nan 8.300 nan 0.000 0.452 84 T N 3.307 118.165 114.554 0.508 0.000 2.848 84 T HA 0.626 4.975 4.350 -0.002 0.000 0.285 84 T C -0.808 174.161 174.700 0.448 0.000 0.995 84 T CA -0.608 61.764 62.100 0.454 0.000 0.970 84 T CB 1.913 71.026 68.868 0.409 0.000 0.976 84 T HN 0.186 nan 8.240 nan 0.000 0.441 85 V N 2.436 122.609 119.914 0.432 0.000 2.487 85 V HA 0.902 5.021 4.120 -0.002 0.000 0.298 85 V C 0.483 176.792 176.094 0.359 0.000 1.028 85 V CA -0.459 62.058 62.300 0.361 0.000 0.860 85 V CB 1.682 33.724 31.823 0.366 0.000 0.991 85 V HN 1.083 nan 8.190 nan 0.000 0.427 86 G N 2.481 111.457 108.800 0.294 0.000 2.733 86 G HA2 0.593 4.552 3.960 -0.002 0.000 0.288 86 G HA3 0.593 4.552 3.960 -0.002 0.000 0.288 86 G C -1.137 173.852 174.900 0.148 0.000 1.373 86 G CA -0.660 44.636 45.100 0.327 0.000 0.895 86 G HN 0.658 nan 8.290 nan 0.000 0.479 87 E N -0.434 119.845 120.200 0.131 0.000 2.366 87 E HA 0.395 4.744 4.350 -0.002 0.000 0.266 87 E C 1.344 177.946 176.600 0.003 0.000 1.015 87 E CA 1.164 57.601 56.400 0.061 0.000 0.906 87 E CB 0.153 29.892 29.700 0.065 0.000 0.979 87 E HN 1.386 nan 8.360 nan 0.000 0.443 88 G N 2.790 111.572 108.800 -0.029 0.000 2.189 88 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.267 88 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.267 88 G C -0.095 174.729 174.900 -0.128 0.000 0.975 88 G CA 0.274 45.330 45.100 -0.073 0.000 0.644 88 G HN 0.518 nan 8.290 nan 0.000 0.537 89 V N 0.499 120.331 119.914 -0.137 0.000 2.524 89 V HA 0.613 4.731 4.120 -0.002 0.000 0.297 89 V C 0.177 176.187 176.094 -0.140 0.000 1.035 89 V CA -0.774 61.386 62.300 -0.233 0.000 0.867 89 V CB 1.792 33.309 31.823 -0.509 0.000 1.004 89 V HN 0.403 nan 8.190 nan 0.000 0.426 90 R N 4.601 125.006 120.500 -0.159 0.000 2.320 90 R HA 0.624 4.963 4.340 -0.002 0.000 0.319 90 R C -1.851 174.400 176.300 -0.081 0.000 0.969 90 R CA -0.701 55.322 56.100 -0.128 0.000 0.857 90 R CB 1.236 31.334 30.300 -0.337 0.000 1.160 90 R HN 0.523 nan 8.270 nan 0.000 0.491 91 L N 3.227 124.486 121.223 0.060 0.000 2.316 91 L HA 0.469 4.808 4.340 -0.002 0.000 0.280 91 L C -1.257 175.765 176.870 0.254 0.000 1.006 91 L CA -0.072 54.825 54.840 0.096 0.000 0.836 91 L CB 1.855 43.961 42.059 0.078 0.000 1.221 91 L HN 0.522 nan 8.230 nan 0.000 0.418 92 S N 4.610 120.451 115.700 0.236 0.000 2.561 92 S HA 0.769 5.238 4.470 -0.002 0.000 0.303 92 S C -0.891 173.870 174.600 0.268 0.000 1.110 92 S CA -0.720 57.715 58.200 0.391 0.000 1.034 92 S CB 1.704 65.135 63.200 0.386 0.000 1.010 92 S HN 0.670 nan 8.310 nan 0.000 0.482 93 E N 1.246 121.599 120.200 0.255 0.000 2.429 93 E HA 0.853 5.201 4.350 -0.002 0.000 0.276 93 E C -1.427 175.256 176.600 0.139 0.000 0.953 93 E CA -1.406 55.097 56.400 0.171 0.000 0.787 93 E CB 1.809 31.586 29.700 0.127 0.000 1.307 93 E HN 0.570 nan 8.360 nan 0.000 0.458 94 A N 1.308 124.229 122.820 0.167 0.000 2.515 94 A HA 0.796 5.115 4.320 -0.002 0.000 0.298 94 A C -1.070 176.609 177.584 0.158 0.000 1.059 94 A CA -0.833 51.305 52.037 0.169 0.000 0.698 94 A CB 1.607 20.764 19.000 0.262 0.000 1.289 94 A HN 0.782 nan 8.150 nan 0.000 0.404 95 R N 0.684 121.132 120.500 -0.087 0.000 2.739 95 R HA 0.689 5.028 4.340 -0.002 0.000 0.271 95 R C -3.293 172.711 176.300 -0.494 0.000 1.010 95 R CA -1.857 53.961 56.100 -0.470 0.000 0.897 95 R CB 1.161 31.310 30.300 -0.252 0.000 1.236 95 R HN 0.335 nan 8.270 nan 0.000 0.466 96 P HA -0.078 nan 4.420 nan 0.000 0.265 96 P C -1.421 175.796 177.300 -0.138 0.000 1.193 96 P CA 0.157 63.052 63.100 -0.342 0.000 0.765 96 P CB 0.063 31.566 31.700 -0.329 0.000 0.823 97 Y N 3.425 123.628 120.300 -0.162 0.000 2.316 97 Y HA 0.457 5.006 4.550 -0.002 0.000 0.331 97 Y C -0.230 175.609 175.900 -0.103 0.000 1.083 97 Y CA -0.720 57.309 58.100 -0.118 0.000 1.206 97 Y CB 0.540 38.935 38.460 -0.108 0.000 1.195 97 Y HN 0.408 nan 8.280 nan 0.000 0.497 98 A N 9.409 131.822 122.820 -0.678 0.000 2.316 98 A HA 0.482 4.801 4.320 -0.002 0.000 0.324 98 A C -2.572 174.590 177.584 -0.703 0.000 1.375 98 A CA -1.691 50.041 52.037 -0.508 0.000 0.882 98 A CB -0.439 18.397 19.000 -0.273 0.000 1.152 98 A HN 0.639 nan 8.150 nan 0.000 0.512 99 P HA 0.154 nan 4.420 nan 0.000 0.268 99 P C -0.067 177.204 177.300 -0.048 0.000 1.205 99 P CA 0.055 62.971 63.100 -0.306 0.000 0.771 99 P CB 0.575 32.071 31.700 -0.341 0.000 0.858 100 L N 3.765 125.053 121.223 0.108 0.000 2.499 100 L HA 0.108 4.447 4.340 -0.002 0.000 0.281 100 L C -1.740 175.310 176.870 0.300 0.000 1.234 100 L CA -1.694 53.242 54.840 0.160 0.000 0.839 100 L CB -0.996 41.122 42.059 0.099 0.000 1.104 100 L HN 0.244 nan 8.230 nan 0.000 0.500 101 P HA -0.067 nan 4.420 nan 0.000 0.266 101 P C 0.480 177.911 177.300 0.219 0.000 1.195 101 P CA -0.163 63.048 63.100 0.185 0.000 0.768 101 P CB 0.562 32.309 31.700 0.080 0.000 0.838 102 L N 4.007 125.283 121.223 0.089 0.000 2.129 102 L HA -0.236 4.102 4.340 -0.002 0.000 0.212 102 L C 2.014 178.955 176.870 0.117 0.000 1.087 102 L CA 2.356 57.214 54.840 0.029 0.000 0.757 102 L CB -1.175 40.693 42.059 -0.319 0.000 0.896 102 L HN 0.407 nan 8.230 nan 0.000 0.434 103 S N -1.687 114.039 115.700 0.042 0.000 2.469 103 S HA -0.143 4.326 4.470 -0.002 0.000 0.238 103 S C 1.940 176.542 174.600 0.003 0.000 0.998 103 S CA 1.056 59.267 58.200 0.018 0.000 0.957 103 S CB -0.735 62.466 63.200 0.001 0.000 0.764 103 S HN 0.517 nan 8.310 nan 0.000 0.514 104 L N -0.697 120.511 121.223 -0.024 0.000 2.240 104 L HA 0.037 4.376 4.340 -0.002 0.000 0.211 104 L C 1.998 178.718 176.870 -0.250 0.000 1.106 104 L CA 1.134 55.873 54.840 -0.168 0.000 0.793 104 L CB -0.508 41.380 42.059 -0.284 0.000 0.927 104 L HN 0.334 nan 8.230 nan 0.000 0.446 105 Y N -0.446 119.832 120.300 -0.035 0.000 2.516 105 Y HA -0.034 4.514 4.550 -0.002 0.000 0.291 105 Y C 2.523 178.407 175.900 -0.028 0.000 1.131 105 Y CA 0.410 58.494 58.100 -0.027 0.000 1.281 105 Y CB -0.042 38.421 38.460 0.006 0.000 1.013 105 Y HN 0.051 nan 8.280 nan 0.000 0.554 106 R N -0.124 120.432 120.500 0.093 0.000 2.156 106 R HA 0.062 4.400 4.340 -0.002 0.000 0.207 106 R C 1.262 177.571 176.300 0.016 0.000 1.040 106 R CA 0.824 56.951 56.100 0.045 0.000 1.013 106 R CB -0.110 30.206 30.300 0.027 0.000 0.931 106 R HN 0.425 nan 8.270 nan 0.000 0.465 107 E N -0.148 120.050 120.200 -0.003 0.000 2.413 107 E HA 0.204 4.553 4.350 -0.002 0.000 0.203 107 E C 0.226 176.812 176.600 -0.023 0.000 0.957 107 E CA 0.315 56.710 56.400 -0.010 0.000 0.950 107 E CB 0.701 30.394 29.700 -0.012 0.000 0.957 107 E HN 0.344 nan 8.360 nan 0.000 0.497 108 G N 1.156 109.919 108.800 -0.060 0.000 2.730 108 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.686 108 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.686 108 G C -0.078 174.758 174.900 -0.107 0.000 1.343 108 G CA -0.431 44.616 45.100 -0.087 0.000 0.826 108 G HN 0.373 nan 8.290 nan 0.000 0.582 109 V N -1.842 117.992 119.914 -0.133 0.000 3.345 109 V HA 0.962 5.081 4.120 -0.002 0.000 0.308 109 V C 0.735 176.827 176.094 -0.003 0.000 1.168 109 V CA -1.148 61.097 62.300 -0.091 0.000 1.024 109 V CB 1.604 33.313 31.823 -0.190 0.000 1.211 109 V HN 1.044 nan 8.190 nan 0.000 0.461 110 R N -0.148 120.385 120.500 0.054 0.000 2.720 110 R HA 0.815 5.154 4.340 -0.002 0.000 0.272 110 R C -0.965 175.398 176.300 0.104 0.000 0.991 110 R CA -0.554 55.583 56.100 0.063 0.000 1.010 110 R CB 2.052 32.384 30.300 0.053 0.000 1.141 110 R HN 0.886 nan 8.270 nan 0.000 0.494 111 V N -0.536 119.425 119.914 0.079 0.000 2.960 111 V HA 0.715 4.833 4.120 -0.002 0.000 0.315 111 V C -0.823 175.305 176.094 0.058 0.000 1.087 111 V CA -1.130 61.221 62.300 0.085 0.000 0.982 111 V CB 1.900 33.772 31.823 0.082 0.000 1.039 111 V HN 0.686 nan 8.190 nan 0.000 0.437 112 R N 2.642 123.175 120.500 0.054 0.000 2.409 112 R HA 0.646 4.984 4.340 -0.002 0.000 0.313 112 R C -1.174 175.152 176.300 0.044 0.000 0.953 112 R CA -0.762 55.363 56.100 0.042 0.000 0.849 112 R CB 1.130 31.454 30.300 0.040 0.000 1.171 112 R HN 1.001 nan 8.270 nan 0.000 0.458 113 L N 4.472 125.716 121.223 0.035 0.000 2.418 113 L HA 0.374 4.713 4.340 -0.002 0.000 0.274 113 L C -0.203 176.687 176.870 0.032 0.000 1.135 113 L CA 0.791 55.652 54.840 0.034 0.000 0.870 113 L CB 0.725 42.798 42.059 0.024 0.000 1.154 113 L HN 0.948 nan 8.230 nan 0.000 0.462 114 T N 0.981 115.565 114.554 0.049 0.000 2.937 114 T HA 0.611 4.960 4.350 -0.002 0.000 0.283 114 T C 0.839 175.534 174.700 -0.009 0.000 1.012 114 T CA -0.242 61.889 62.100 0.051 0.000 0.997 114 T CB 1.418 70.398 68.868 0.187 0.000 1.136 114 T HN 0.603 nan 8.240 nan 0.000 0.551 115 G N -0.908 107.821 108.800 -0.119 0.000 3.042 115 G HA2 0.201 4.159 3.960 -0.002 0.000 0.212 115 G HA3 0.201 4.159 3.960 -0.002 0.000 0.212 115 G C -0.227 174.529 174.900 -0.239 0.000 1.166 115 G CA -0.338 44.648 45.100 -0.190 0.000 0.767 115 G HN 0.666 nan 8.290 nan 0.000 0.546 116 Y N 0.725 120.982 120.300 -0.072 0.000 2.411 116 Y HA 0.467 5.016 4.550 -0.002 0.000 0.333 116 Y C 0.792 176.622 175.900 -0.115 0.000 1.186 116 Y CA -0.251 57.787 58.100 -0.103 0.000 1.381 116 Y CB 0.685 39.066 38.460 -0.132 0.000 1.273 116 Y HN -0.097 nan 8.280 nan 0.000 0.546 117 R N 1.279 121.799 120.500 0.034 0.000 2.540 117 R HA 0.477 4.816 4.340 -0.002 0.000 0.287 117 R C -0.756 175.490 176.300 -0.090 0.000 0.980 117 R CA -0.897 55.183 56.100 -0.034 0.000 0.966 117 R CB 0.950 31.213 30.300 -0.061 0.000 1.106 117 R HN 0.559 nan 8.270 nan 0.000 0.480 118 V N -0.010 119.847 119.914 -0.094 0.000 3.287 118 V HA 0.117 4.236 4.120 -0.002 0.000 0.306 118 V C 0.420 176.508 176.094 -0.011 0.000 1.103 118 V CA -0.306 61.939 62.300 -0.091 0.000 1.159 118 V CB 0.620 32.466 31.823 0.038 0.000 1.036 118 V HN 0.680 nan 8.190 nan 0.000 0.487 119 H N 4.639 123.706 119.070 -0.006 0.000 2.646 119 H HA 0.305 4.859 4.556 -0.003 0.000 0.325 119 H C -1.904 173.450 175.328 0.044 0.000 1.075 119 H CA -1.609 54.455 56.048 0.026 0.000 1.421 119 H CB 1.999 31.797 29.762 0.060 0.000 1.461 119 H HN 0.559 nan 8.280 nan 0.000 0.525 120 P HA -0.094 nan 4.420 nan 0.000 0.220 120 P C 0.588 177.938 177.300 0.083 0.000 1.148 120 P CA 1.028 64.067 63.100 -0.102 0.000 0.803 120 P CB 0.540 32.136 31.700 -0.172 0.000 0.782 121 D N -1.131 119.462 120.400 0.321 0.000 2.301 121 D HA 0.100 4.739 4.640 -0.002 0.000 0.206 121 D C 1.663 178.167 176.300 0.340 0.000 0.979 121 D CA 0.671 54.884 54.000 0.355 0.000 0.874 121 D CB 0.245 41.273 40.800 0.381 0.000 0.968 121 D HN 0.253 nan 8.370 nan 0.000 0.510 122 L N 0.411 121.873 121.223 0.398 0.000 2.693 122 L HA 0.305 4.643 4.340 -0.002 0.000 0.235 122 L C 2.153 179.129 176.870 0.178 0.000 1.127 122 L CA -0.043 54.970 54.840 0.288 0.000 0.914 122 L CB 0.239 42.400 42.059 0.170 0.000 1.193 122 L HN -0.138 nan 8.230 nan 0.000 0.502 123 A N 1.615 124.515 122.820 0.133 0.000 2.019 123 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 123 A C 2.263 179.824 177.584 -0.037 0.000 1.164 123 A CA 1.355 53.465 52.037 0.122 0.000 0.644 123 A CB -0.405 18.662 19.000 0.112 0.000 0.805 123 A HN 0.576 nan 8.150 nan 0.000 0.449 124 R N -2.183 118.140 120.500 -0.294 0.000 2.317 124 R HA 0.180 4.518 4.340 -0.002 0.000 0.208 124 R C -0.874 174.982 176.300 -0.739 0.000 0.914 124 R CA -0.101 55.710 56.100 -0.481 0.000 1.060 124 R CB -0.199 29.761 30.300 -0.565 0.000 1.015 124 R HN 0.396 nan 8.270 nan 0.000 0.498 125 Y N 0.931 121.066 120.300 -0.276 0.000 2.429 125 Y HA 0.355 4.903 4.550 -0.003 0.000 0.342 125 Y C -0.205 175.526 175.900 -0.283 0.000 1.004 125 Y CA -1.898 55.835 58.100 -0.612 0.000 1.075 125 Y CB 1.694 39.907 38.460 -0.411 0.000 1.214 125 Y HN -0.201 nan 8.280 nan 0.000 0.455 126 K N 2.630 122.995 120.400 -0.059 0.000 2.184 126 K HA 0.270 4.588 4.320 -0.002 0.000 0.259 126 K C -0.400 176.169 176.600 -0.051 0.000 1.119 126 K CA -0.126 56.071 56.287 -0.150 0.000 0.991 126 K CB -0.129 32.190 32.500 -0.303 0.000 1.522 126 K HN 0.865 nan 8.250 nan 0.000 0.405 127 T N -1.050 113.618 114.554 0.191 0.000 2.942 127 T HA 0.354 4.703 4.350 -0.002 0.000 0.289 127 T C 1.250 176.209 174.700 0.432 0.000 1.044 127 T CA -0.793 61.491 62.100 0.307 0.000 1.023 127 T CB 1.743 70.737 68.868 0.211 0.000 1.123 127 T HN 0.341 nan 8.240 nan 0.000 0.512 128 G N 0.541 109.494 108.800 0.256 0.000 2.625 128 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.214 128 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.214 128 G C 0.473 175.454 174.900 0.135 0.000 1.132 128 G CA -0.152 45.001 45.100 0.089 0.000 0.782 128 G HN 0.700 nan 8.290 nan 0.000 0.538 129 N N 0.125 118.943 118.700 0.197 0.000 2.895 129 N HA 0.187 4.926 4.740 -0.002 0.000 0.277 129 N C -0.326 175.388 175.510 0.339 0.000 1.185 129 N CA -0.344 52.822 53.050 0.193 0.000 1.106 129 N CB 0.286 38.840 38.487 0.110 0.000 1.422 129 N HN 0.268 nan 8.380 nan 0.000 0.521 130 Y N 0.656 121.059 120.300 0.171 0.000 2.467 130 Y HA 0.235 4.784 4.550 -0.002 0.000 0.250 130 Y C 1.351 177.377 175.900 0.209 0.000 1.155 130 Y CA -0.101 58.170 58.100 0.285 0.000 1.249 130 Y CB 0.288 38.849 38.460 0.168 0.000 1.146 130 Y HN 0.257 nan 8.280 nan 0.000 0.524 131 L N 1.467 122.754 121.223 0.106 0.000 2.083 131 L HA -0.054 4.285 4.340 -0.002 0.000 0.209 131 L C -0.829 175.913 176.870 -0.213 0.000 1.083 131 L CA 1.861 56.679 54.840 -0.036 0.000 0.752 131 L CB -1.558 40.494 42.059 -0.011 0.000 0.899 131 L HN 0.066 nan 8.230 nan 0.000 0.433 132 P HA -0.164 nan 4.420 nan 0.000 0.217 132 P C 1.111 178.032 177.300 -0.631 0.000 1.150 132 P CA 1.500 64.324 63.100 -0.459 0.000 0.832 132 P CB -0.066 31.362 31.700 -0.453 0.000 0.787 133 Y N -0.577 119.445 120.300 -0.463 0.000 2.184 133 Y HA -0.043 4.506 4.550 -0.002 0.000 0.290 133 Y C 2.577 178.166 175.900 -0.518 0.000 1.129 133 Y CA 0.984 58.739 58.100 -0.575 0.000 1.144 133 Y CB -0.888 36.978 38.460 -0.990 0.000 0.995 133 Y HN -0.222 nan 8.280 nan 0.000 0.513 134 R N 0.328 120.612 120.500 -0.360 0.000 2.094 134 R HA -0.207 4.132 4.340 -0.002 0.000 0.239 134 R C 2.183 178.351 176.300 -0.221 0.000 1.137 134 R CA 2.016 58.018 56.100 -0.162 0.000 0.943 134 R CB -0.912 29.360 30.300 -0.046 0.000 0.850 134 R HN 0.352 nan 8.270 nan 0.000 0.433 135 L N 0.047 121.045 121.223 -0.375 0.000 2.042 135 L HA -0.190 4.148 4.340 -0.002 0.000 0.210 135 L C 2.742 179.279 176.870 -0.554 0.000 1.076 135 L CA 1.316 55.834 54.840 -0.536 0.000 0.749 135 L CB -0.631 40.884 42.059 -0.907 0.000 0.893 135 L HN 0.283 nan 8.230 nan 0.000 0.432 136 A N -0.095 122.371 122.820 -0.589 0.000 1.902 136 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 136 A C 2.211 179.741 177.584 -0.091 0.000 1.181 136 A CA 1.770 53.681 52.037 -0.209 0.000 0.623 136 A CB -0.669 18.252 19.000 -0.130 0.000 0.818 136 A HN 0.328 nan 8.150 nan 0.000 0.443 137 L N -0.029 121.122 121.223 -0.120 0.000 2.093 137 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 137 L C 2.123 178.954 176.870 -0.065 0.000 1.085 137 L CA 2.229 57.019 54.840 -0.085 0.000 0.755 137 L CB -0.676 41.332 42.059 -0.085 0.000 0.904 137 L HN 0.518 nan 8.230 nan 0.000 0.435 138 E N -0.489 119.668 120.200 -0.071 0.000 2.058 138 E HA -0.311 4.038 4.350 -0.002 0.000 0.194 138 E C 2.053 178.649 176.600 -0.007 0.000 0.997 138 E CA 1.555 57.931 56.400 -0.040 0.000 0.801 138 E CB -0.150 29.522 29.700 -0.046 0.000 0.746 138 E HN 0.622 nan 8.360 nan 0.000 0.450 139 E N 0.412 120.623 120.200 0.019 0.000 2.097 139 E HA -0.257 4.091 4.350 -0.002 0.000 0.196 139 E C 1.985 178.607 176.600 0.035 0.000 1.000 139 E CA 1.200 57.636 56.400 0.060 0.000 0.804 139 E CB -0.086 29.699 29.700 0.142 0.000 0.740 139 E HN 0.248 nan 8.360 nan 0.000 0.454 140 A N 1.047 123.879 122.820 0.019 0.000 1.873 140 A HA -0.160 4.158 4.320 -0.002 0.000 0.215 140 A C 2.172 179.761 177.584 0.009 0.000 1.186 140 A CA 1.515 53.561 52.037 0.015 0.000 0.616 140 A CB -0.468 18.533 19.000 0.000 0.000 0.823 140 A HN 0.191 nan 8.150 nan 0.000 0.442 141 R N -0.548 119.947 120.500 -0.007 0.000 2.096 141 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 141 R C 2.197 178.501 176.300 0.007 0.000 1.127 141 R CA 1.521 57.619 56.100 -0.004 0.000 0.968 141 R CB -0.272 30.017 30.300 -0.019 0.000 0.861 141 R HN 0.525 nan 8.270 nan 0.000 0.440 142 K N 0.867 121.273 120.400 0.009 0.000 2.286 142 K HA -0.190 4.129 4.320 -0.002 0.000 0.203 142 K C 0.491 177.101 176.600 0.015 0.000 1.045 142 K CA 1.509 57.804 56.287 0.013 0.000 0.935 142 K CB 0.178 32.689 32.500 0.017 0.000 0.737 142 K HN 0.158 nan 8.250 nan 0.000 0.460 143 E N -1.672 118.539 120.200 0.018 0.000 2.548 143 E HA 0.171 4.519 4.350 -0.002 0.000 0.206 143 E C 0.427 177.042 176.600 0.025 0.000 1.005 143 E CA 0.363 56.775 56.400 0.020 0.000 0.951 143 E CB 1.273 30.986 29.700 0.021 0.000 1.035 143 E HN 0.356 nan 8.360 nan 0.000 0.470 144 G N 0.990 109.805 108.800 0.025 0.000 2.180 144 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.263 144 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.263 144 G C 0.554 175.486 174.900 0.053 0.000 0.989 144 G CA 0.218 45.338 45.100 0.034 0.000 0.692 144 G HN 0.547 nan 8.290 nan 0.000 0.526 145 A N -0.765 122.086 122.820 0.052 0.000 2.425 145 A HA 0.639 4.958 4.320 -0.002 0.000 0.242 145 A C 0.897 178.544 177.584 0.105 0.000 1.077 145 A CA 0.751 52.837 52.037 0.081 0.000 0.781 145 A CB 0.344 19.381 19.000 0.063 0.000 1.020 145 A HN 1.193 nan 8.150 nan 0.000 0.494 146 F N -0.052 119.901 119.950 0.005 0.000 2.335 146 F HA 0.242 4.767 4.527 -0.002 0.000 0.296 146 F C 0.697 176.509 175.800 0.020 0.000 1.091 146 F CA 1.399 59.402 58.000 0.005 0.000 1.399 146 F CB 0.310 39.303 39.000 -0.010 0.000 1.067 146 F HN 0.608 nan 8.300 nan 0.000 0.520 147 E N -0.052 120.154 120.200 0.010 0.000 2.331 147 E HA 0.499 4.848 4.350 -0.002 0.000 0.275 147 E C -0.747 175.864 176.600 0.018 0.000 0.895 147 E CA -0.714 55.650 56.400 -0.060 0.000 0.753 147 E CB 1.729 31.500 29.700 0.119 0.000 1.216 147 E HN 0.171 nan 8.360 nan 0.000 0.434 148 G N 2.906 111.705 108.800 -0.001 0.000 2.371 148 G HA2 0.605 4.563 3.960 -0.002 0.000 0.326 148 G HA3 0.605 4.563 3.960 -0.002 0.000 0.326 148 G C -0.898 174.035 174.900 0.055 0.000 1.127 148 G CA -0.619 44.499 45.100 0.031 0.000 0.885 148 G HN 0.433 nan 8.290 nan 0.000 0.477 149 L N 1.179 122.441 121.223 0.065 0.000 2.322 149 L HA 0.534 4.873 4.340 -0.002 0.000 0.279 149 L C -0.454 176.461 176.870 0.074 0.000 1.036 149 L CA -0.796 54.088 54.840 0.074 0.000 0.807 149 L CB 1.709 43.808 42.059 0.067 0.000 1.226 149 L HN 0.237 nan 8.230 nan 0.000 0.433 150 L N 2.961 124.230 121.223 0.076 0.000 2.313 150 L HA 0.608 4.947 4.340 -0.002 0.000 0.268 150 L C -0.255 176.653 176.870 0.064 0.000 1.010 150 L CA -0.203 54.670 54.840 0.056 0.000 0.814 150 L CB 1.589 43.649 42.059 0.001 0.000 1.304 150 L HN 0.372 nan 8.230 nan 0.000 0.441 151 L N 0.099 121.348 121.223 0.043 0.000 2.313 151 L HA 0.570 4.909 4.340 -0.002 0.000 0.268 151 L C -0.667 176.235 176.870 0.054 0.000 1.010 151 L CA -1.033 53.839 54.840 0.054 0.000 0.814 151 L CB 1.704 43.771 42.059 0.013 0.000 1.304 151 L HN 0.663 nan 8.230 nan 0.000 0.441 152 D N 0.284 120.743 120.400 0.099 0.000 2.529 152 D HA 0.259 4.897 4.640 -0.002 0.000 0.273 152 D C 0.731 177.028 176.300 -0.005 0.000 1.197 152 D CA -0.414 53.643 54.000 0.096 0.000 1.070 152 D CB 1.030 41.974 40.800 0.242 0.000 1.134 152 D HN 0.516 nan 8.370 nan 0.000 0.590 153 A N -0.989 121.768 122.820 -0.105 0.000 2.178 153 A HA -0.026 4.292 4.320 -0.002 0.000 0.218 153 A C 1.400 178.642 177.584 -0.570 0.000 1.157 153 A CA 0.735 52.545 52.037 -0.378 0.000 0.689 153 A CB -0.975 17.698 19.000 -0.546 0.000 0.787 153 A HN 0.472 nan 8.150 nan 0.000 0.465 154 F N -1.708 118.182 119.950 -0.100 0.000 2.695 154 F HA 0.386 4.913 4.527 -0.001 0.000 0.303 154 F C 1.772 177.375 175.800 -0.327 0.000 1.091 154 F CA 0.497 58.371 58.000 -0.209 0.000 1.300 154 F CB 0.368 39.234 39.000 -0.224 0.000 1.071 154 F HN 0.305 nan 8.300 nan 0.000 0.578 155 G N -0.333 108.395 108.800 -0.120 0.000 2.157 155 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.239 155 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.239 155 G C 0.088 174.939 174.900 -0.082 0.000 0.982 155 G CA -0.402 44.633 45.100 -0.108 0.000 0.650 155 G HN 0.364 nan 8.290 nan 0.000 0.527 156 H N -0.179 118.952 119.070 0.101 0.000 2.707 156 H HA 0.392 4.947 4.556 -0.002 0.000 0.359 156 H C 0.513 175.893 175.328 0.087 0.000 1.113 156 H CA 0.205 56.310 56.048 0.094 0.000 1.422 156 H CB 1.381 31.201 29.762 0.097 0.000 1.443 156 H HN 0.071 nan 8.280 nan 0.000 0.591 157 V N 3.980 124.031 119.914 0.227 0.000 2.408 157 V HA -0.007 4.112 4.120 -0.002 0.000 0.267 157 V C 1.391 177.584 176.094 0.165 0.000 1.047 157 V CA -0.024 62.370 62.300 0.157 0.000 0.937 157 V CB 0.777 32.674 31.823 0.122 0.000 0.999 157 V HN 0.742 nan 8.190 nan 0.000 0.472 158 V N -0.070 119.929 119.914 0.142 0.000 3.502 158 V HA 0.572 4.691 4.120 -0.002 0.000 0.288 158 V C 0.113 176.281 176.094 0.123 0.000 1.461 158 V CA 0.210 62.589 62.300 0.132 0.000 1.029 158 V CB 0.675 32.579 31.823 0.136 0.000 0.843 158 V HN 0.742 nan 8.190 nan 0.000 0.438 159 D N -1.017 119.459 120.400 0.127 0.000 2.728 159 D HA 0.510 5.148 4.640 -0.002 0.000 0.249 159 D C -0.366 176.019 176.300 0.142 0.000 1.225 159 D CA 0.456 54.543 54.000 0.145 0.000 0.748 159 D CB 2.102 43.033 40.800 0.218 0.000 1.326 159 D HN 0.323 nan 8.370 nan 0.000 0.426 160 G N -0.761 108.123 108.800 0.141 0.000 2.488 160 G HA2 0.427 4.385 3.960 -0.002 0.000 0.318 160 G HA3 0.427 4.385 3.960 -0.002 0.000 0.318 160 G C 1.081 176.090 174.900 0.182 0.000 1.188 160 G CA 0.320 45.502 45.100 0.136 0.000 0.944 160 G HN 0.351 nan 8.290 nan 0.000 0.495 161 S N -0.556 115.229 115.700 0.142 0.000 2.399 161 S HA -0.144 4.325 4.470 -0.002 0.000 0.231 161 S C 1.665 176.351 174.600 0.144 0.000 1.022 161 S CA 1.562 59.860 58.200 0.164 0.000 0.983 161 S CB -0.128 63.091 63.200 0.032 0.000 0.803 161 S HN 0.786 nan 8.310 nan 0.000 0.480 162 R N 0.561 121.139 120.500 0.130 0.000 2.519 162 R HA 0.188 4.526 4.340 -0.002 0.000 0.375 162 R C -0.384 176.003 176.300 0.145 0.000 0.926 162 R CA 0.259 56.457 56.100 0.164 0.000 1.166 162 R CB 0.010 30.420 30.300 0.184 0.000 1.626 162 R HN 0.475 nan 8.270 nan 0.000 0.529 163 T N -1.705 112.932 114.554 0.137 0.000 2.883 163 T HA 0.579 4.928 4.350 -0.002 0.000 0.296 163 T C -0.584 174.183 174.700 0.113 0.000 1.117 163 T CA -0.732 61.456 62.100 0.147 0.000 1.006 163 T CB 2.136 71.126 68.868 0.204 0.000 1.191 163 T HN -0.012 nan 8.240 nan 0.000 0.508 164 S N 3.159 118.913 115.700 0.090 0.000 2.437 164 S HA 0.616 5.085 4.470 -0.002 0.000 0.305 164 S C -2.578 172.056 174.600 0.057 0.000 1.109 164 S CA -1.102 57.136 58.200 0.064 0.000 1.099 164 S CB 1.094 64.314 63.200 0.034 0.000 1.004 164 S HN 0.671 nan 8.310 nan 0.000 0.475 165 P HA 0.529 nan 4.420 nan 0.000 0.288 165 P C -1.387 175.923 177.300 0.016 0.000 1.267 165 P CA -0.645 62.478 63.100 0.039 0.000 0.815 165 P CB 0.836 32.559 31.700 0.037 0.000 0.989 166 L N 2.784 124.013 121.223 0.009 0.000 2.333 166 L HA 0.630 4.968 4.340 -0.002 0.000 0.263 166 L C -0.361 176.512 176.870 0.005 0.000 1.014 166 L CA -0.826 54.023 54.840 0.014 0.000 0.820 166 L CB 1.665 43.740 42.059 0.027 0.000 1.352 166 L HN 0.213 nan 8.230 nan 0.000 0.421 167 L N 1.460 122.694 121.223 0.018 0.000 2.406 167 L HA 0.602 4.940 4.340 -0.002 0.000 0.272 167 L C -1.606 175.410 176.870 0.244 0.000 0.980 167 L CA -0.188 54.665 54.840 0.021 0.000 0.831 167 L CB 1.421 43.300 42.059 -0.301 0.000 1.253 167 L HN 0.451 nan 8.230 nan 0.000 0.406 168 F N 5.967 125.984 119.950 0.111 0.000 2.404 168 F HA 0.729 5.254 4.527 -0.002 0.000 0.354 168 F C -0.242 175.674 175.800 0.194 0.000 1.122 168 F CA -0.112 57.969 58.000 0.136 0.000 1.080 168 F CB 0.477 39.512 39.000 0.059 0.000 1.131 168 F HN 0.610 nan 8.300 nan 0.000 0.471 169 R N 4.498 124.844 120.500 -0.257 0.000 2.643 169 R HA 0.411 4.750 4.340 -0.002 0.000 0.269 169 R C -0.361 175.811 176.300 -0.213 0.000 1.037 169 R CA -0.281 55.743 56.100 -0.128 0.000 0.894 169 R CB 1.394 31.734 30.300 0.066 0.000 1.238 169 R HN 0.769 nan 8.270 nan 0.000 0.459 170 E N 0.486 120.595 120.200 -0.152 0.000 3.180 170 E HA -0.239 4.110 4.350 -0.002 0.000 0.321 170 E C 0.347 176.786 176.600 -0.268 0.000 1.452 170 E CA 2.370 58.695 56.400 -0.125 0.000 1.710 170 E CB -1.351 28.334 29.700 -0.026 0.000 1.867 170 E HN 0.826 nan 8.360 nan 0.000 0.513 171 G N -0.486 108.187 108.800 -0.212 0.000 3.523 171 G HA2 0.390 4.348 3.960 -0.002 0.000 0.270 171 G HA3 0.390 4.348 3.960 -0.002 0.000 0.270 171 G C -0.481 174.260 174.900 -0.265 0.000 1.134 171 G CA 0.632 45.604 45.100 -0.213 0.000 0.825 171 G HN 0.159 nan 8.290 nan 0.000 0.534 172 T N 0.705 114.973 114.554 -0.477 0.000 2.848 172 T HA 0.398 4.747 4.350 -0.002 0.000 0.285 172 T C -1.120 173.388 174.700 -0.320 0.000 0.995 172 T CA -0.470 61.399 62.100 -0.384 0.000 0.970 172 T CB 2.437 70.984 68.868 -0.535 0.000 0.976 172 T HN 0.025 nan 8.240 nan 0.000 0.441 173 L N 4.534 125.722 121.223 -0.059 0.000 2.261 173 L HA 0.486 4.825 4.340 -0.002 0.000 0.289 173 L C -1.434 175.375 176.870 -0.100 0.000 1.059 173 L CA -0.353 54.554 54.840 0.112 0.000 0.816 173 L CB -0.305 41.855 42.059 0.169 0.000 1.191 173 L HN 0.575 nan 8.230 nan 0.000 0.431 174 Y N 5.137 125.487 120.300 0.083 0.000 2.323 174 Y HA 0.487 5.036 4.550 -0.002 0.000 0.331 174 Y C -0.155 175.774 175.900 0.048 0.000 1.092 174 Y CA -0.676 57.480 58.100 0.094 0.000 1.150 174 Y CB 1.231 39.778 38.460 0.144 0.000 1.200 174 Y HN 0.371 nan 8.280 nan 0.000 0.472 175 L N 5.025 126.385 121.223 0.228 0.000 2.257 175 L HA 0.306 4.645 4.340 -0.002 0.000 0.290 175 L C -0.822 176.171 176.870 0.205 0.000 1.044 175 L CA -0.853 54.073 54.840 0.143 0.000 0.810 175 L CB 0.406 42.512 42.059 0.078 0.000 1.193 175 L HN 0.396 nan 8.230 nan 0.000 0.425 176 L N 3.724 125.038 121.223 0.151 0.000 2.462 176 L HA 0.096 4.435 4.340 -0.002 0.000 0.272 176 L C 0.613 177.569 176.870 0.144 0.000 1.166 176 L CA 0.758 55.723 54.840 0.208 0.000 0.880 176 L CB 0.035 42.165 42.059 0.119 0.000 1.142 176 L HN 0.553 nan 8.230 nan 0.000 0.473 177 E N 1.064 121.343 120.200 0.132 0.000 2.283 177 E HA 0.589 4.937 4.350 -0.002 0.000 0.267 177 E C 0.717 177.332 176.600 0.027 0.000 1.045 177 E CA 0.373 56.800 56.400 0.046 0.000 0.884 177 E CB 1.083 30.780 29.700 -0.005 0.000 1.106 177 E HN 0.735 nan 8.360 nan 0.000 0.408 178 G N 0.681 109.489 108.800 0.013 0.000 2.255 178 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.196 178 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.196 178 G C 0.362 175.290 174.900 0.048 0.000 0.998 178 G CA -0.252 44.862 45.100 0.024 0.000 0.656 178 G HN 0.786 nan 8.290 nan 0.000 0.490 179 G N -0.538 108.292 108.800 0.051 0.000 3.122 179 G HA2 0.698 4.656 3.960 -0.002 0.000 0.180 179 G HA3 0.698 4.656 3.960 -0.002 0.000 0.180 179 G C -0.202 174.712 174.900 0.024 0.000 1.279 179 G CA -0.248 44.892 45.100 0.067 0.000 0.987 179 G HN 1.001 nan 8.290 nan 0.000 0.589 180 L N 0.167 121.407 121.223 0.030 0.000 2.453 180 L HA 0.375 4.714 4.340 -0.002 0.000 0.272 180 L C 0.379 177.249 176.870 0.000 0.000 1.182 180 L CA -0.222 54.615 54.840 -0.005 0.000 0.858 180 L CB 0.956 43.007 42.059 -0.014 0.000 1.120 180 L HN 0.483 nan 8.230 nan 0.000 0.474 181 E N 3.384 123.582 120.200 -0.003 0.000 1.791 181 E HA 0.295 4.644 4.350 -0.002 0.000 0.263 181 E C 0.127 176.709 176.600 -0.029 0.000 1.213 181 E CA 0.176 56.567 56.400 -0.014 0.000 0.991 181 E CB -0.187 29.505 29.700 -0.013 0.000 1.068 181 E HN 0.762 nan 8.360 nan 0.000 0.417 182 G N 3.639 112.421 108.800 -0.031 0.000 2.398 182 G HA2 0.073 4.032 3.960 -0.002 0.000 0.246 182 G HA3 0.073 4.032 3.960 -0.002 0.000 0.246 182 G C 0.929 175.769 174.900 -0.100 0.000 1.289 182 G CA -0.400 44.675 45.100 -0.042 0.000 0.869 182 G HN 0.668 nan 8.290 nan 0.000 0.543 183 I N 1.268 121.755 120.570 -0.139 0.000 2.233 183 I HA -0.152 4.017 4.170 -0.002 0.000 0.243 183 I C 2.950 178.906 176.117 -0.268 0.000 1.093 183 I CA 1.374 62.526 61.300 -0.246 0.000 1.380 183 I CB -0.175 37.602 38.000 -0.372 0.000 1.067 183 I HN 0.508 nan 8.210 nan 0.000 0.413 184 T N 0.245 114.741 114.554 -0.097 0.000 2.720 184 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 184 T C 1.996 176.575 174.700 -0.201 0.000 1.037 184 T CA 1.439 63.504 62.100 -0.059 0.000 1.144 184 T CB -0.334 68.633 68.868 0.164 0.000 0.864 184 T HN 0.300 nan 8.240 nan 0.000 0.444 185 R N 0.823 121.238 120.500 -0.143 0.000 2.120 185 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 185 R C 2.225 178.415 176.300 -0.184 0.000 1.123 185 R CA 1.151 57.159 56.100 -0.154 0.000 0.975 185 R CB -0.015 30.238 30.300 -0.077 0.000 0.866 185 R HN 0.269 nan 8.270 nan 0.000 0.446 186 E N 0.643 120.727 120.200 -0.193 0.000 2.106 186 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 186 E C 1.809 178.276 176.600 -0.221 0.000 0.984 186 E CA 0.888 57.177 56.400 -0.184 0.000 0.806 186 E CB 0.030 29.621 29.700 -0.182 0.000 0.750 186 E HN 0.248 nan 8.360 nan 0.000 0.458 187 K N 0.672 120.873 120.400 -0.331 0.000 2.057 187 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 187 K C 2.326 178.869 176.600 -0.094 0.000 1.050 187 K CA 0.489 56.612 56.287 -0.273 0.000 0.935 187 K CB -0.654 31.506 32.500 -0.567 0.000 0.715 187 K HN 0.021 nan 8.250 nan 0.000 0.439 188 V N 1.881 121.545 119.914 -0.416 0.000 2.287 188 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 188 V C 2.535 178.517 176.094 -0.186 0.000 1.053 188 V CA 2.095 64.049 62.300 -0.578 0.000 1.027 188 V CB -0.866 30.557 31.823 -0.667 0.000 0.646 188 V HN 0.308 nan 8.190 nan 0.000 0.447 189 A N -0.488 122.245 122.820 -0.144 0.000 1.865 189 A HA -0.296 4.022 4.320 -0.002 0.000 0.217 189 A C 2.155 179.717 177.584 -0.036 0.000 1.191 189 A CA 2.169 54.162 52.037 -0.073 0.000 0.623 189 A CB -0.622 18.336 19.000 -0.069 0.000 0.826 189 A HN 0.627 nan 8.150 nan 0.000 0.444 190 E N -0.452 119.726 120.200 -0.037 0.000 2.070 190 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 190 E C 2.337 178.963 176.600 0.044 0.000 1.004 190 E CA 1.264 57.660 56.400 -0.005 0.000 0.805 190 E CB -0.324 29.363 29.700 -0.022 0.000 0.744 190 E HN 0.630 nan 8.360 nan 0.000 0.451 191 A N 1.229 124.119 122.820 0.116 0.000 1.902 191 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 191 A C 2.387 180.034 177.584 0.105 0.000 1.181 191 A CA 1.730 53.870 52.037 0.170 0.000 0.623 191 A CB -0.747 18.503 19.000 0.417 0.000 0.818 191 A HN 0.312 nan 8.150 nan 0.000 0.443 192 A N -0.070 122.792 122.820 0.070 0.000 1.883 192 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 192 A C 2.248 179.847 177.584 0.024 0.000 1.186 192 A CA 1.717 53.774 52.037 0.033 0.000 0.624 192 A CB -0.518 18.486 19.000 0.006 0.000 0.822 192 A HN 0.570 nan 8.150 nan 0.000 0.444 193 R N -1.067 119.442 120.500 0.015 0.000 2.080 193 R HA -0.125 4.213 4.340 -0.002 0.000 0.236 193 R C 2.396 178.705 176.300 0.015 0.000 1.137 193 R CA 1.258 57.363 56.100 0.008 0.000 0.943 193 R CB -0.890 29.409 30.300 -0.000 0.000 0.846 193 R HN 0.534 nan 8.270 nan 0.000 0.431 194 G N 0.931 109.745 108.800 0.023 0.000 2.532 194 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.222 194 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.222 194 G C 1.177 176.091 174.900 0.022 0.000 1.102 194 G CA 0.655 45.769 45.100 0.024 0.000 0.742 194 G HN 0.198 nan 8.290 nan 0.000 0.577 195 L N 0.233 121.471 121.223 0.026 0.000 2.653 195 L HA 0.305 4.644 4.340 -0.002 0.000 0.231 195 L C 1.793 178.673 176.870 0.017 0.000 1.153 195 L CA 0.196 55.048 54.840 0.021 0.000 0.933 195 L CB 0.096 42.169 42.059 0.024 0.000 1.175 195 L HN 0.289 nan 8.230 nan 0.000 0.473 196 G N 0.866 109.675 108.800 0.015 0.000 2.198 196 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.260 196 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.260 196 G C 0.109 175.021 174.900 0.020 0.000 1.025 196 G CA 0.084 45.192 45.100 0.014 0.000 0.769 196 G HN 0.278 nan 8.290 nan 0.000 0.507 197 L N -0.897 120.341 121.223 0.025 0.000 2.379 197 L HA 0.596 4.934 4.340 -0.002 0.000 0.269 197 L C 1.064 177.948 176.870 0.024 0.000 1.084 197 L CA -1.269 53.596 54.840 0.043 0.000 0.802 197 L CB 0.984 43.077 42.059 0.057 0.000 1.175 197 L HN 0.167 nan 8.230 nan 0.000 0.448 198 R N 1.539 122.052 120.500 0.021 0.000 2.316 198 R HA 0.415 4.754 4.340 -0.002 0.000 0.314 198 R C -1.376 174.885 176.300 -0.066 0.000 1.069 198 R CA -0.070 56.011 56.100 -0.032 0.000 0.959 198 R CB 0.417 30.682 30.300 -0.060 0.000 0.987 198 R HN 0.398 nan 8.270 nan 0.000 0.446 199 V N 4.299 124.167 119.914 -0.076 0.000 2.604 199 V HA 0.518 4.637 4.120 -0.002 0.000 0.305 199 V C -0.287 175.742 176.094 -0.109 0.000 1.043 199 V CA -0.691 61.555 62.300 -0.090 0.000 0.888 199 V CB 1.697 33.495 31.823 -0.041 0.000 0.995 199 V HN 0.868 nan 8.190 nan 0.000 0.429 200 E N 2.558 122.675 120.200 -0.139 0.000 2.433 200 E HA 0.629 4.977 4.350 -0.002 0.000 0.278 200 E C -1.299 175.348 176.600 0.077 0.000 0.976 200 E CA -0.956 55.407 56.400 -0.061 0.000 0.793 200 E CB 2.543 32.162 29.700 -0.135 0.000 1.311 200 E HN 0.630 nan 8.360 nan 0.000 0.460 201 R N 0.125 120.700 120.500 0.126 0.000 2.732 201 R HA 0.781 5.119 4.340 -0.002 0.000 0.278 201 R C -0.473 175.952 176.300 0.209 0.000 0.976 201 R CA -0.847 55.359 56.100 0.177 0.000 0.963 201 R CB 2.035 32.383 30.300 0.079 0.000 1.150 201 R HN 0.523 nan 8.270 nan 0.000 0.478 202 G N 1.024 109.963 108.800 0.231 0.000 2.673 202 G HA2 0.413 4.372 3.960 -0.002 0.000 0.292 202 G HA3 0.413 4.372 3.960 -0.002 0.000 0.292 202 G C -2.129 172.703 174.900 -0.112 0.000 1.450 202 G CA -0.657 44.415 45.100 -0.046 0.000 0.837 202 G HN 0.267 nan 8.290 nan 0.000 0.505 203 L N 0.929 121.944 121.223 -0.347 0.000 2.257 203 L HA 0.748 5.086 4.340 -0.002 0.000 0.290 203 L C -1.128 175.492 176.870 -0.417 0.000 1.044 203 L CA -0.946 53.698 54.840 -0.327 0.000 0.810 203 L CB 0.115 41.894 42.059 -0.467 0.000 1.193 203 L HN 0.352 nan 8.230 nan 0.000 0.425 204 F N 3.883 123.801 119.950 -0.053 0.000 2.508 204 F HA 0.623 5.149 4.527 -0.003 0.000 0.325 204 F C 0.560 176.431 175.800 0.118 0.000 1.090 204 F CA -0.717 57.288 58.000 0.008 0.000 0.945 204 F CB 1.502 40.482 39.000 -0.033 0.000 1.156 204 F HN 0.331 nan 8.300 nan 0.000 0.463 205 R N 2.291 122.953 120.500 0.269 0.000 2.674 205 R HA 0.351 4.690 4.340 -0.002 0.000 0.266 205 R C -1.865 174.522 176.300 0.146 0.000 1.016 205 R CA -1.682 54.529 56.100 0.185 0.000 1.062 205 R CB 0.591 30.953 30.300 0.102 0.000 1.142 205 R HN 0.269 nan 8.270 nan 0.000 0.517 206 P HA -0.184 nan 4.420 nan 0.000 0.216 206 P C 0.138 177.468 177.300 0.050 0.000 1.150 206 P CA 1.396 64.531 63.100 0.059 0.000 0.843 206 P CB 0.265 31.984 31.700 0.033 0.000 0.787 207 E N -1.002 119.227 120.200 0.047 0.000 2.347 207 E HA -0.004 4.345 4.350 -0.002 0.000 0.196 207 E C 2.025 178.655 176.600 0.050 0.000 1.008 207 E CA 1.147 57.568 56.400 0.034 0.000 0.852 207 E CB -1.258 28.455 29.700 0.021 0.000 0.783 207 E HN 0.248 nan 8.360 nan 0.000 0.505 208 G N 0.202 109.059 108.800 0.096 0.000 3.088 208 G HA2 0.021 3.980 3.960 -0.002 0.000 0.212 208 G HA3 0.021 3.980 3.960 -0.002 0.000 0.212 208 G C 0.587 175.575 174.900 0.147 0.000 1.173 208 G CA -0.275 44.915 45.100 0.149 0.000 0.779 208 G HN 0.179 nan 8.290 nan 0.000 0.540 209 L N 1.731 122.985 121.223 0.051 0.000 2.888 209 L HA 0.262 4.601 4.340 -0.002 0.000 0.237 209 L C 0.487 177.322 176.870 -0.057 0.000 1.288 209 L CA -0.340 54.468 54.840 -0.054 0.000 1.110 209 L CB -0.194 41.832 42.059 -0.055 0.000 1.441 209 L HN 0.181 nan 8.230 nan 0.000 0.474 210 R N 0.422 120.902 120.500 -0.032 0.000 2.390 210 R HA 0.646 4.985 4.340 -0.002 0.000 0.291 210 R C 0.476 176.757 176.300 -0.032 0.000 1.070 210 R CA 0.134 56.216 56.100 -0.030 0.000 1.014 210 R CB 0.983 31.277 30.300 -0.011 0.000 1.007 210 R HN 0.255 nan 8.270 nan 0.000 0.466 211 G N 1.303 110.075 108.800 -0.047 0.000 2.409 211 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.421 211 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.421 211 G C -1.275 173.597 174.900 -0.046 0.000 1.259 211 G CA -0.928 44.171 45.100 -0.001 0.000 1.011 211 G HN 0.724 nan 8.290 nan 0.000 0.497 212 H N 0.335 119.468 119.070 0.105 0.000 2.640 212 H HA 0.436 4.990 4.556 -0.002 0.000 0.297 212 H C 0.509 175.884 175.328 0.077 0.000 1.073 212 H CA -0.393 55.716 56.048 0.102 0.000 1.305 212 H CB 1.114 30.970 29.762 0.157 0.000 1.404 212 H HN 0.327 nan 8.280 nan 0.000 0.459 213 L N 4.349 125.636 121.223 0.107 0.000 2.439 213 L HA 0.150 4.488 4.340 -0.002 0.000 0.269 213 L C -0.378 176.538 176.870 0.076 0.000 1.179 213 L CA -0.171 54.707 54.840 0.063 0.000 0.828 213 L CB 0.655 42.727 42.059 0.023 0.000 1.106 213 L HN 0.362 nan 8.230 nan 0.000 0.467 214 L N 3.494 124.750 121.223 0.055 0.000 2.359 214 L HA 0.600 4.939 4.340 -0.002 0.000 0.256 214 L C -0.913 175.982 176.870 0.041 0.000 1.026 214 L CA -0.267 54.596 54.840 0.039 0.000 0.828 214 L CB 2.021 44.095 42.059 0.025 0.000 1.406 214 L HN 0.338 nan 8.230 nan 0.000 0.413 215 L N 1.196 122.447 121.223 0.047 0.000 2.410 215 L HA 0.915 5.253 4.340 -0.002 0.000 0.270 215 L C -0.649 176.269 176.870 0.081 0.000 0.983 215 L CA -0.658 54.233 54.840 0.084 0.000 0.822 215 L CB 1.997 44.148 42.059 0.153 0.000 1.285 215 L HN 0.714 nan 8.230 nan 0.000 0.409 216 A N 1.997 124.861 122.820 0.073 0.000 2.342 216 A HA 0.998 5.317 4.320 -0.002 0.000 0.323 216 A C -0.195 177.458 177.584 0.116 0.000 1.125 216 A CA -0.233 51.843 52.037 0.066 0.000 0.785 216 A CB 1.727 20.710 19.000 -0.029 0.000 1.221 216 A HN 0.808 nan 8.150 nan 0.000 0.463 217 G N -0.591 108.308 108.800 0.165 0.000 2.547 217 G HA2 0.439 4.398 3.960 -0.002 0.000 0.291 217 G HA3 0.439 4.398 3.960 -0.002 0.000 0.291 217 G C 0.350 175.387 174.900 0.228 0.000 1.471 217 G CA 0.269 45.480 45.100 0.186 0.000 0.798 217 G HN 0.675 nan 8.290 nan 0.000 0.504 218 S N -0.325 115.511 115.700 0.227 0.000 2.419 218 S HA -0.050 4.419 4.470 -0.002 0.000 0.233 218 S C 2.428 177.106 174.600 0.130 0.000 1.016 218 S CA 1.761 60.088 58.200 0.212 0.000 0.974 218 S CB -0.158 63.169 63.200 0.212 0.000 0.786 218 S HN 1.090 nan 8.310 nan 0.000 0.492 219 G N 0.843 109.756 108.800 0.189 0.000 2.484 219 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.218 219 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.218 219 G C 1.220 176.343 174.900 0.371 0.000 1.130 219 G CA 1.184 46.446 45.100 0.271 0.000 0.784 219 G HN 0.592 nan 8.290 nan 0.000 0.543 220 V N -4.239 115.871 119.914 0.325 0.000 3.426 220 V HA 0.605 4.724 4.120 -0.002 0.000 0.279 220 V C 1.394 177.720 176.094 0.386 0.000 1.544 220 V CA 0.632 63.163 62.300 0.384 0.000 1.017 220 V CB -0.232 31.793 31.823 0.336 0.000 0.821 220 V HN 1.126 nan 8.190 nan 0.000 0.432 221 G N 1.644 110.625 108.800 0.301 0.000 2.527 221 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.262 221 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.262 221 G C -0.639 174.427 174.900 0.277 0.000 1.153 221 G CA 0.286 45.580 45.100 0.323 0.000 0.954 221 G HN 1.128 nan 8.290 nan 0.000 0.552 222 L N 0.218 121.617 121.223 0.293 0.000 2.316 222 L HA 0.841 5.180 4.340 -0.002 0.000 0.280 222 L C -0.677 176.344 176.870 0.252 0.000 1.006 222 L CA -0.743 54.200 54.840 0.172 0.000 0.836 222 L CB 1.261 43.346 42.059 0.044 0.000 1.221 222 L HN 0.829 nan 8.230 nan 0.000 0.418 223 L N 8.934 130.225 121.223 0.114 0.000 2.294 223 L HA 0.701 5.040 4.340 -0.002 0.000 0.283 223 L C -2.306 174.521 176.870 -0.071 0.000 1.015 223 L CA -1.840 52.961 54.840 -0.066 0.000 0.831 223 L CB 1.306 43.179 42.059 -0.311 0.000 1.217 223 L HN 0.444 nan 8.230 nan 0.000 0.420 224 P HA 0.082 nan 4.420 nan 0.000 0.271 224 P C -0.928 176.343 177.300 -0.049 0.000 1.218 224 P CA -0.123 62.963 63.100 -0.023 0.000 0.780 224 P CB 1.271 32.972 31.700 0.001 0.000 0.901 225 V N 5.503 125.420 119.914 0.004 0.000 2.350 225 V HA 0.356 4.475 4.120 -0.002 0.000 0.276 225 V C 0.617 176.726 176.094 0.025 0.000 1.028 225 V CA -0.306 61.998 62.300 0.006 0.000 0.860 225 V CB 0.085 31.926 31.823 0.030 0.000 0.990 225 V HN 0.703 nan 8.190 nan 0.000 0.453 226 R N 2.586 123.091 120.500 0.008 0.000 3.853 226 R HA -0.136 4.203 4.340 -0.002 0.000 0.500 226 R C -2.892 173.435 176.300 0.046 0.000 0.241 226 R CA -0.412 55.701 56.100 0.022 0.000 1.562 226 R CB -1.643 28.668 30.300 0.019 0.000 1.072 226 R HN 0.441 nan 8.270 nan 0.000 0.532 227 P HA 0.093 nan 4.420 nan 0.000 0.264 227 P C -1.980 175.393 177.300 0.122 0.000 1.193 227 P CA -0.503 62.637 63.100 0.067 0.000 0.763 227 P CB 0.227 31.965 31.700 0.064 0.000 0.810 228 P HA 0.163 nan 4.420 nan 0.000 0.272 228 P C -2.481 174.754 177.300 -0.107 0.000 1.223 228 P CA -1.657 61.444 63.100 0.003 0.000 0.784 228 P CB -0.694 30.986 31.700 -0.034 0.000 0.923 229 P HA 0.123 nan 4.420 nan 0.000 0.271 229 P C -1.808 175.328 177.300 -0.273 0.000 1.216 229 P CA -1.554 61.261 63.100 -0.475 0.000 0.776 229 P CB -0.217 31.054 31.700 -0.714 0.000 0.881 230 P HA -0.189 nan 4.420 nan 0.000 0.215 230 P C 1.039 178.257 177.300 -0.136 0.000 1.153 230 P CA 1.599 64.637 63.100 -0.104 0.000 0.853 230 P CB 0.101 31.773 31.700 -0.048 0.000 0.788 231 E N -0.119 119.976 120.200 -0.175 0.000 2.219 231 E HA -0.122 4.226 4.350 -0.002 0.000 0.198 231 E C 1.830 178.260 176.600 -0.282 0.000 0.998 231 E CA 0.937 57.220 56.400 -0.196 0.000 0.818 231 E CB -0.741 28.866 29.700 -0.154 0.000 0.741 231 E HN 0.348 nan 8.360 nan 0.000 0.477 232 L N -0.097 120.905 121.223 -0.369 0.000 2.640 232 L HA 0.175 4.513 4.340 -0.002 0.000 0.230 232 L C 1.561 178.347 176.870 -0.141 0.000 1.123 232 L CA -0.172 54.491 54.840 -0.295 0.000 0.900 232 L CB -0.058 41.756 42.059 -0.408 0.000 1.146 232 L HN 0.122 nan 8.230 nan 0.000 0.484 233 L N 0.875 122.031 121.223 -0.111 0.000 2.013 233 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 233 L C -0.148 176.708 176.870 -0.023 0.000 1.073 233 L CA 1.815 56.624 54.840 -0.051 0.000 0.753 233 L CB -1.762 40.271 42.059 -0.044 0.000 0.890 233 L HN 0.279 nan 8.230 nan 0.000 0.432 234 P HA -0.162 nan 4.420 nan 0.000 0.219 234 P C 1.986 179.306 177.300 0.033 0.000 1.150 234 P CA 1.159 64.257 63.100 -0.004 0.000 0.814 234 P CB 0.097 31.791 31.700 -0.009 0.000 0.787 235 L N -0.973 120.272 121.223 0.037 0.000 2.056 235 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 235 L C 2.201 179.197 176.870 0.210 0.000 1.078 235 L CA 1.659 56.572 54.840 0.122 0.000 0.749 235 L CB -0.580 41.502 42.059 0.039 0.000 0.901 235 L HN -0.066 nan 8.230 nan 0.000 0.433 236 I N -0.403 120.234 120.570 0.112 0.000 2.179 236 I HA -0.292 3.876 4.170 -0.002 0.000 0.242 236 I C 2.524 178.710 176.117 0.115 0.000 1.088 236 I CA 0.980 62.363 61.300 0.138 0.000 1.357 236 I CB -0.374 37.686 38.000 0.101 0.000 1.051 236 I HN 0.226 nan 8.210 nan 0.000 0.409 237 E N 0.673 120.904 120.200 0.052 0.000 2.086 237 E HA -0.289 4.060 4.350 -0.002 0.000 0.200 237 E C 2.249 178.844 176.600 -0.008 0.000 1.012 237 E CA 1.396 57.797 56.400 0.001 0.000 0.812 237 E CB -0.401 29.293 29.700 -0.010 0.000 0.743 237 E HN 0.407 nan 8.360 nan 0.000 0.453 238 R N -0.993 119.521 120.500 0.022 0.000 2.115 238 R HA -0.066 4.273 4.340 -0.002 0.000 0.230 238 R C 1.593 177.725 176.300 -0.280 0.000 1.111 238 R CA 0.919 56.948 56.100 -0.119 0.000 0.976 238 R CB -0.056 30.180 30.300 -0.107 0.000 0.870 238 R HN 0.116 nan 8.270 nan 0.000 0.445 239 F N -0.059 119.903 119.950 0.020 0.000 2.695 239 F HA 0.215 4.740 4.527 -0.002 0.000 0.303 239 F C 0.294 176.079 175.800 -0.025 0.000 1.091 239 F CA -0.461 57.568 58.000 0.049 0.000 1.300 239 F CB 0.341 39.412 39.000 0.118 0.000 1.071 239 F HN -0.148 nan 8.300 nan 0.000 0.578 240 L N 2.826 124.046 121.223 -0.006 0.000 2.540 240 L HA 0.045 4.384 4.340 -0.002 0.000 0.276 240 L C -1.925 174.880 176.870 -0.108 0.000 1.212 240 L CA -1.632 53.092 54.840 -0.194 0.000 0.893 240 L CB 0.005 41.930 42.059 -0.223 0.000 1.138 240 L HN -0.189 nan 8.230 nan 0.000 0.491 241 P HA -0.019 nan 4.420 nan 0.000 0.264 241 P C -0.650 176.579 177.300 -0.118 0.000 1.193 241 P CA -0.067 62.965 63.100 -0.113 0.000 0.763 241 P CB 0.689 32.359 31.700 -0.050 0.000 0.810 242 A N 2.616 125.354 122.820 -0.136 0.000 3.118 242 A HA 0.244 4.563 4.320 -0.002 0.000 0.256 242 A C 0.542 178.059 177.584 -0.112 0.000 1.667 242 A CA -0.084 51.900 52.037 -0.090 0.000 1.338 242 A CB -1.152 17.787 19.000 -0.101 0.000 1.127 242 A HN 0.631 nan 8.150 nan 0.000 0.634 243 c N -0.606 117.873 118.600 -0.202 0.000 3.772 243 c HA 0.325 4.894 4.570 -0.002 0.000 0.293 243 c C 0.189 174.100 174.090 -0.299 0.000 1.659 243 c CA -0.637 55.556 56.329 -0.227 0.000 1.810 243 c CB -1.749 40.666 42.510 -0.158 0.000 3.059 243 c HN 0.699 nan 8.230 nan 0.000 0.617 244 Y N 0.000 120.315 120.300 0.025 0.000 2.660 244 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 244 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 244 Y CB 0.000 38.465 38.460 0.007 0.000 1.050 244 Y HN 0.000 nan 8.280 nan 0.000 0.758