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 2z3m_1_B DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLMA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSMKRF HKRSPYRVTM NYAFGQVIEG DATA SEQUENCE CASDREEGTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGMYGVAQGT DATA SEQUENCE LFCGESMFSR MENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQMRLGRLPN NFWVPRCLFS P 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 0.000 176.281 176.300 -0.032 0.000 0.893 2 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 2 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 3 L N 2.163 123.364 121.223 -0.037 0.000 2.315 3 L HA 0.389 4.729 4.340 -0.001 0.000 0.283 3 L C -0.110 176.740 176.870 -0.035 0.000 1.089 3 L CA -0.780 54.033 54.840 -0.045 0.000 0.833 3 L CB 0.880 42.907 42.059 -0.053 0.000 1.170 3 L HN 0.259 nan 8.230 nan 0.000 0.442 4 V N 3.881 123.775 119.914 -0.033 0.000 2.530 4 V HA 0.107 4.227 4.120 -0.001 0.000 0.282 4 V C 0.323 176.397 176.094 -0.034 0.000 1.048 4 V CA -0.735 61.543 62.300 -0.036 0.000 0.997 4 V CB 1.276 33.072 31.823 -0.045 0.000 0.987 4 V HN 0.630 nan 8.190 nan 0.000 0.477 5 Q N 4.802 124.580 119.800 -0.036 0.000 2.349 5 Q HA 0.457 4.797 4.340 -0.001 0.000 0.254 5 Q C -0.398 175.572 176.000 -0.051 0.000 0.980 5 Q CA -0.092 55.694 55.803 -0.028 0.000 0.924 5 Q CB 1.473 30.199 28.738 -0.021 0.000 1.209 5 Q HN 0.595 nan 8.270 nan 0.000 0.445 6 L N 1.321 122.507 121.223 -0.062 0.000 2.475 6 L HA 0.445 4.785 4.340 -0.001 0.000 0.253 6 L C 0.779 177.606 176.870 -0.072 0.000 1.198 6 L CA -0.212 54.555 54.840 -0.122 0.000 0.814 6 L CB 0.713 42.652 42.059 -0.200 0.000 1.134 6 L HN 0.705 nan 8.230 nan 0.000 0.478 7 S N -0.833 114.812 115.700 -0.092 0.000 2.643 7 S HA 0.334 4.803 4.470 -0.001 0.000 0.270 7 S C 0.134 174.658 174.600 -0.126 0.000 1.166 7 S CA -0.916 57.246 58.200 -0.064 0.000 0.815 7 S CB 1.557 64.780 63.200 0.038 0.000 1.139 7 S HN 0.698 nan 8.310 nan 0.000 0.472 8 R N -0.142 120.233 120.500 -0.209 0.000 2.280 8 R HA 0.070 4.410 4.340 -0.001 0.000 0.207 8 R C 1.157 177.285 176.300 -0.287 0.000 1.043 8 R CA 1.156 57.104 56.100 -0.253 0.000 1.006 8 R CB -0.775 29.349 30.300 -0.293 0.000 0.885 8 R HN 0.713 nan 8.270 nan 0.000 0.467 9 H N -0.070 118.957 119.070 -0.072 0.000 2.428 9 H HA 0.128 4.684 4.556 -0.001 0.000 0.296 9 H C 0.234 175.509 175.328 -0.089 0.000 1.062 9 H CA 1.041 57.047 56.048 -0.071 0.000 1.350 9 H CB 0.286 30.009 29.762 -0.064 0.000 1.403 9 H HN 0.195 nan 8.280 nan 0.000 0.533 10 S N -0.363 115.320 115.700 -0.029 0.000 2.536 10 S HA 0.334 4.804 4.470 -0.001 0.000 0.287 10 S C 0.639 175.118 174.600 -0.203 0.000 1.101 10 S CA -0.694 57.446 58.200 -0.100 0.000 0.950 10 S CB 1.055 64.191 63.200 -0.106 0.000 1.056 10 S HN -0.001 nan 8.310 nan 0.000 0.481 11 I N 2.462 122.911 120.570 -0.202 0.000 3.783 11 I HA 0.259 4.428 4.170 -0.001 0.000 0.310 11 I C 1.520 177.395 176.117 -0.405 0.000 1.274 11 I CA 0.356 61.492 61.300 -0.273 0.000 1.294 11 I CB -0.916 37.002 38.000 -0.137 0.000 1.051 11 I HN 0.702 nan 8.210 nan 0.000 0.435 12 A N 0.821 123.458 122.820 -0.306 0.000 2.346 12 A HA 0.390 4.710 4.320 -0.001 0.000 0.255 12 A C -0.528 176.756 177.584 -0.499 0.000 1.113 12 A CA 0.360 52.249 52.037 -0.245 0.000 0.798 12 A CB 0.076 19.004 19.000 -0.120 0.000 1.073 12 A HN 0.142 nan 8.150 nan 0.000 0.502 13 F N -1.228 118.632 119.950 -0.150 0.000 2.620 13 F HA 0.556 5.083 4.527 0.000 0.000 0.320 13 F C -2.069 173.662 175.800 -0.116 0.000 1.069 13 F CA -1.665 56.230 58.000 -0.176 0.000 0.953 13 F CB 1.729 40.609 39.000 -0.199 0.000 1.322 13 F HN 0.320 nan 8.300 nan 0.000 0.479 14 P HA 0.212 nan 4.420 nan 0.000 0.276 14 P C -0.933 176.396 177.300 0.048 0.000 1.244 14 P CA -0.622 62.505 63.100 0.045 0.000 0.801 14 P CB 1.069 32.781 31.700 0.020 0.000 1.006 15 S N 1.744 117.458 115.700 0.023 0.000 2.537 15 S HA 0.103 4.572 4.470 -0.001 0.000 0.286 15 S C -1.455 173.151 174.600 0.011 0.000 1.299 15 S CA -0.943 57.267 58.200 0.017 0.000 1.067 15 S CB -0.250 62.957 63.200 0.011 0.000 0.864 15 S HN 0.224 nan 8.310 nan 0.000 0.494 16 P HA -0.038 nan 4.420 nan 0.000 0.219 16 P C 0.929 178.236 177.300 0.011 0.000 1.146 16 P CA 0.697 63.800 63.100 0.005 0.000 0.808 16 P CB 0.125 31.836 31.700 0.017 0.000 0.779 17 E N -0.626 119.582 120.200 0.014 0.000 2.267 17 E HA -0.093 4.256 4.350 -0.001 0.000 0.197 17 E C 1.978 178.582 176.600 0.007 0.000 0.998 17 E CA 1.326 57.735 56.400 0.014 0.000 0.830 17 E CB -1.275 28.433 29.700 0.012 0.000 0.751 17 E HN 0.253 nan 8.360 nan 0.000 0.491 18 G N -0.657 108.144 108.800 0.001 0.000 3.141 18 G HA2 0.286 4.245 3.960 -0.001 0.000 0.218 18 G HA3 0.286 4.245 3.960 -0.001 0.000 0.218 18 G C 0.457 175.348 174.900 -0.014 0.000 1.170 18 G CA 0.240 45.337 45.100 -0.005 0.000 0.769 18 G HN 0.336 nan 8.290 nan 0.000 0.546 19 A N 0.146 122.957 122.820 -0.015 0.000 2.425 19 A HA 0.560 4.879 4.320 -0.001 0.000 0.242 19 A C 0.601 178.170 177.584 -0.025 0.000 1.077 19 A CA -0.312 51.705 52.037 -0.032 0.000 0.781 19 A CB 0.351 19.335 19.000 -0.027 0.000 1.020 19 A HN 0.284 nan 8.150 nan 0.000 0.494 20 L N 0.934 122.132 121.223 -0.042 0.000 2.474 20 L HA 0.144 4.483 4.340 -0.001 0.000 0.259 20 L C 1.649 178.522 176.870 0.005 0.000 1.232 20 L CA -0.574 54.252 54.840 -0.023 0.000 0.821 20 L CB 0.111 42.146 42.059 -0.040 0.000 1.108 20 L HN 0.780 nan 8.230 nan 0.000 0.495 21 R N 0.243 120.752 120.500 0.014 0.000 2.128 21 R HA 0.183 4.523 4.340 -0.001 0.000 0.211 21 R C -0.268 176.057 176.300 0.041 0.000 1.067 21 R CA 0.661 56.777 56.100 0.026 0.000 1.010 21 R CB 0.135 30.447 30.300 0.020 0.000 0.922 21 R HN 0.535 nan 8.270 nan 0.000 0.457 22 E N 1.247 121.471 120.200 0.041 0.000 2.294 22 E HA 0.272 4.622 4.350 -0.001 0.000 0.272 22 E C -2.408 174.229 176.600 0.061 0.000 0.896 22 E CA -1.742 54.693 56.400 0.059 0.000 0.802 22 E CB 2.474 32.202 29.700 0.046 0.000 1.267 22 E HN 0.041 nan 8.360 nan 0.000 0.406 23 P HA 0.043 nan 4.420 nan 0.000 0.268 23 P C 0.109 177.532 177.300 0.205 0.000 1.204 23 P CA -0.328 62.888 63.100 0.193 0.000 0.768 23 P CB 0.640 32.546 31.700 0.344 0.000 0.842 24 N N 1.589 120.400 118.700 0.186 0.000 2.411 24 N HA 0.038 4.777 4.740 -0.001 0.000 0.282 24 N C 1.394 177.052 175.510 0.248 0.000 1.322 24 N CA 1.700 54.841 53.050 0.150 0.000 0.943 24 N CB -0.425 38.110 38.487 0.079 0.000 1.266 24 N HN 0.778 nan 8.380 nan 0.000 0.486 25 G N 3.359 112.260 108.800 0.168 0.000 2.436 25 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.204 25 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.204 25 G C 0.335 175.214 174.900 -0.036 0.000 1.026 25 G CA -0.290 44.909 45.100 0.165 0.000 0.658 25 G HN 0.560 nan 8.290 nan 0.000 0.499 26 L N 1.510 122.560 121.223 -0.287 0.000 2.841 26 L HA 0.047 4.387 4.340 -0.001 0.000 0.282 26 L C 1.627 178.279 176.870 -0.362 0.000 1.130 26 L CA 0.698 55.093 54.840 -0.742 0.000 0.996 26 L CB 0.561 42.248 42.059 -0.620 0.000 1.364 26 L HN 0.451 nan 8.230 nan 0.000 0.466 27 L N 5.061 126.087 121.223 -0.329 0.000 2.577 27 L HA 0.500 4.840 4.340 -0.001 0.000 0.225 27 L C 0.487 177.317 176.870 -0.066 0.000 1.053 27 L CA 1.283 56.041 54.840 -0.137 0.000 0.866 27 L CB 0.367 42.377 42.059 -0.081 0.000 1.132 27 L HN 0.676 nan 8.230 nan 0.000 0.486 28 A N -0.932 121.872 122.820 -0.028 0.000 2.511 28 A HA 0.697 5.017 4.320 -0.001 0.000 0.293 28 A C -1.957 175.740 177.584 0.189 0.000 1.098 28 A CA -0.056 52.019 52.037 0.062 0.000 0.643 28 A CB 0.741 19.787 19.000 0.076 0.000 1.302 28 A HN 0.299 nan 8.150 nan 0.000 0.446 29 L N -3.435 117.910 121.223 0.202 0.000 2.622 29 L HA 0.912 5.252 4.340 -0.001 0.000 0.258 29 L C 0.169 177.153 176.870 0.189 0.000 0.996 29 L CA -0.078 54.906 54.840 0.240 0.000 0.858 29 L CB 1.460 43.546 42.059 0.046 0.000 1.449 29 L HN 2.688 nan 8.230 nan 0.000 0.411 30 G N -0.166 108.751 108.800 0.195 0.000 2.451 30 G HA2 0.433 4.393 3.960 -0.001 0.000 0.208 30 G HA3 0.433 4.393 3.960 -0.001 0.000 0.208 30 G C 0.378 175.404 174.900 0.209 0.000 1.248 30 G CA 0.100 45.268 45.100 0.113 0.000 0.989 30 G HN 2.793 nan 8.290 nan 0.000 0.559 31 G N -0.352 108.494 108.800 0.076 0.000 2.527 31 G HA2 0.393 4.353 3.960 -0.001 0.000 0.268 31 G HA3 0.393 4.353 3.960 -0.001 0.000 0.268 31 G C -0.066 174.901 174.900 0.112 0.000 1.175 31 G CA 1.521 46.654 45.100 0.055 0.000 0.962 31 G HN 2.833 nan 8.290 nan 0.000 0.560 32 D N -2.184 118.331 120.400 0.192 0.000 2.759 32 D HA 0.558 5.198 4.640 -0.001 0.000 0.321 32 D C 0.218 176.710 176.300 0.321 0.000 1.267 32 D CA -0.772 53.339 54.000 0.186 0.000 0.933 32 D CB 0.360 41.217 40.800 0.095 0.000 1.431 32 D HN 0.645 nan 8.370 nan 0.000 0.504 33 L N 0.727 122.102 121.223 0.254 0.000 2.984 33 L HA 0.310 4.649 4.340 -0.001 0.000 0.246 33 L C 0.283 177.271 176.870 0.197 0.000 1.268 33 L CA -0.502 54.516 54.840 0.296 0.000 1.054 33 L CB -0.229 41.991 42.059 0.269 0.000 1.393 33 L HN 0.481 nan 8.230 nan 0.000 0.532 34 S N -1.322 114.474 115.700 0.159 0.000 2.568 34 S HA 0.158 4.628 4.470 -0.001 0.000 0.282 34 S C -1.636 173.017 174.600 0.088 0.000 1.338 34 S CA -0.973 57.284 58.200 0.095 0.000 1.045 34 S CB 0.803 64.040 63.200 0.062 0.000 0.873 34 S HN -0.014 nan 8.310 nan 0.000 0.516 35 P HA -0.183 nan 4.420 nan 0.000 0.214 35 P C 1.736 179.052 177.300 0.026 0.000 1.169 35 P CA 2.198 65.311 63.100 0.021 0.000 0.908 35 P CB -0.299 31.412 31.700 0.018 0.000 0.791 36 A N -0.388 122.448 122.820 0.026 0.000 1.908 36 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 36 A C 2.431 180.048 177.584 0.056 0.000 1.181 36 A CA 2.145 54.195 52.037 0.022 0.000 0.627 36 A CB -1.290 17.717 19.000 0.012 0.000 0.818 36 A HN 0.068 nan 8.150 nan 0.000 0.445 37 R N -0.447 120.097 120.500 0.074 0.000 2.092 37 R HA -0.025 4.315 4.340 -0.001 0.000 0.231 37 R C 1.998 178.455 176.300 0.262 0.000 1.119 37 R CA 1.338 57.502 56.100 0.105 0.000 0.970 37 R CB -0.371 29.957 30.300 0.047 0.000 0.864 37 R HN 0.526 nan 8.270 nan 0.000 0.440 38 L N 0.409 121.802 121.223 0.283 0.000 2.017 38 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 38 L C 2.293 179.388 176.870 0.375 0.000 1.073 38 L CA 0.827 55.904 54.840 0.396 0.000 0.745 38 L CB -0.444 41.773 42.059 0.263 0.000 0.894 38 L HN 0.240 nan 8.230 nan 0.000 0.432 39 L N -1.146 120.183 121.223 0.177 0.000 2.012 39 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 39 L C 2.525 179.483 176.870 0.146 0.000 1.073 39 L CA 1.779 56.677 54.840 0.097 0.000 0.748 39 L CB -0.781 41.221 42.059 -0.095 0.000 0.891 39 L HN 0.223 nan 8.230 nan 0.000 0.431 40 M N -0.838 118.850 119.600 0.145 0.000 2.089 40 M HA -0.255 4.225 4.480 -0.001 0.000 0.257 40 M C 2.208 178.586 176.300 0.131 0.000 1.071 40 M CA 2.154 57.556 55.300 0.170 0.000 1.096 40 M CB -0.580 32.156 32.600 0.226 0.000 1.330 40 M HN 0.258 nan 8.290 nan 0.000 0.403 41 A N -1.412 121.442 122.820 0.057 0.000 1.858 41 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 41 A C 2.023 179.469 177.584 -0.230 0.000 1.190 41 A CA 1.813 53.566 52.037 -0.472 0.000 0.617 41 A CB -1.417 17.300 19.000 -0.471 0.000 0.827 41 A HN 0.593 nan 8.150 nan 0.000 0.443 42 Y N 0.431 120.753 120.300 0.036 0.000 2.256 42 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 42 Y C 2.674 178.613 175.900 0.065 0.000 1.155 42 Y CA 1.938 60.093 58.100 0.092 0.000 1.203 42 Y CB -0.292 38.225 38.460 0.096 0.000 0.980 42 Y HN 0.448 nan 8.280 nan 0.000 0.530 43 Q N -0.476 119.422 119.800 0.163 0.000 2.436 43 Q HA -0.050 4.290 4.340 -0.001 0.000 0.209 43 Q C 1.287 177.318 176.000 0.052 0.000 0.965 43 Q CA 0.695 56.559 55.803 0.102 0.000 0.910 43 Q CB 0.044 28.832 28.738 0.083 0.000 0.980 43 Q HN 0.440 nan 8.270 nan 0.000 0.491 44 R N -0.652 119.855 120.500 0.013 0.000 2.546 44 R HA 0.157 4.497 4.340 -0.001 0.000 0.320 44 R C 0.411 176.708 176.300 -0.005 0.000 1.021 44 R CA 0.330 56.422 56.100 -0.014 0.000 1.088 44 R CB 0.980 31.251 30.300 -0.048 0.000 1.278 44 R HN 0.257 nan 8.270 nan 0.000 0.557 45 G N 1.805 110.643 108.800 0.063 0.000 2.176 45 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.252 45 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.252 45 G C 0.078 175.046 174.900 0.113 0.000 1.024 45 G CA 0.198 45.428 45.100 0.218 0.000 0.755 45 G HN 0.264 nan 8.290 nan 0.000 0.507 46 I N -0.402 120.112 120.570 -0.093 0.000 2.648 46 I HA 0.854 5.024 4.170 -0.001 0.000 0.304 46 I C 0.135 176.123 176.117 -0.215 0.000 1.009 46 I CA -1.434 59.734 61.300 -0.220 0.000 1.114 46 I CB 1.698 39.389 38.000 -0.514 0.000 1.293 46 I HN 0.212 nan 8.210 nan 0.000 0.449 47 F N 3.949 123.848 119.950 -0.085 0.000 2.641 47 F HA 0.718 5.245 4.527 -0.001 0.000 0.308 47 F C -3.212 172.700 175.800 0.187 0.000 1.105 47 F CA -2.635 55.290 58.000 -0.124 0.000 0.964 47 F CB 1.211 40.095 39.000 -0.193 0.000 1.294 47 F HN 0.078 nan 8.300 nan 0.000 0.442 48 P HA 0.292 nan 4.420 nan 0.000 0.288 48 P C -1.783 175.855 177.300 0.564 0.000 1.267 48 P CA 0.118 63.285 63.100 0.112 0.000 0.815 48 P CB 1.704 33.251 31.700 -0.256 0.000 0.989 49 W N 6.123 127.639 121.300 0.359 0.000 3.775 49 W HA 0.512 5.173 4.660 0.002 0.000 0.315 49 W C -2.220 174.556 176.519 0.427 0.000 1.169 49 W CA -0.239 57.219 57.345 0.190 0.000 1.266 49 W CB 0.916 30.223 29.460 -0.254 0.000 1.269 49 W HN 0.436 nan 8.180 nan 0.000 0.471 50 F N 2.897 122.539 119.950 -0.513 0.000 2.769 50 F HA 0.707 5.234 4.527 -0.001 0.000 0.313 50 F C -0.776 174.751 175.800 -0.456 0.000 1.146 50 F CA -1.014 56.723 58.000 -0.438 0.000 0.934 50 F CB 0.314 39.249 39.000 -0.108 0.000 1.283 50 F HN 0.238 nan 8.300 nan 0.000 0.443 51 S N 0.047 115.579 115.700 -0.281 0.000 2.672 51 S HA 0.751 5.221 4.470 -0.001 0.000 0.276 51 S C -3.019 171.564 174.600 -0.029 0.000 1.207 51 S CA -1.619 56.436 58.200 -0.243 0.000 1.002 51 S CB 1.118 64.216 63.200 -0.171 0.000 0.998 51 S HN 0.548 nan 8.310 nan 0.000 0.542 52 P HA 0.277 nan 4.420 nan 0.000 0.263 52 P C 1.042 178.373 177.300 0.052 0.000 1.195 52 P CA 1.282 64.388 63.100 0.011 0.000 0.762 52 P CB 0.169 31.845 31.700 -0.040 0.000 0.799 53 G N 2.227 111.080 108.800 0.089 0.000 2.279 53 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.223 53 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.223 53 G C 0.051 174.990 174.900 0.065 0.000 1.015 53 G CA -0.328 44.808 45.100 0.060 0.000 0.621 53 G HN 0.497 nan 8.290 nan 0.000 0.506 54 D N 2.267 122.731 120.400 0.106 0.000 2.340 54 D HA 0.544 5.184 4.640 -0.001 0.000 0.251 54 D C -1.650 174.641 176.300 -0.016 0.000 1.080 54 D CA -0.883 53.160 54.000 0.071 0.000 0.971 54 D CB 1.414 42.278 40.800 0.107 0.000 1.137 54 D HN 0.243 nan 8.370 nan 0.000 0.475 55 P HA 0.211 nan 4.420 nan 0.000 0.274 55 P C -0.237 176.760 177.300 -0.505 0.000 1.246 55 P CA -0.462 62.505 63.100 -0.221 0.000 0.795 55 P CB 0.695 32.330 31.700 -0.109 0.000 1.006 56 I N 0.481 120.641 120.570 -0.685 0.000 2.683 56 I HA -0.006 4.163 4.170 -0.001 0.000 0.286 56 I C 0.688 176.520 176.117 -0.475 0.000 1.175 56 I CA 0.700 61.387 61.300 -1.022 0.000 1.429 56 I CB -0.575 37.052 38.000 -0.622 0.000 1.371 56 I HN 0.095 nan 8.210 nan 0.000 0.569 57 L N 5.908 126.925 121.223 -0.342 0.000 2.346 57 L HA 0.486 4.826 4.340 -0.001 0.000 0.276 57 L C -1.183 175.544 176.870 -0.238 0.000 1.006 57 L CA -0.667 54.104 54.840 -0.115 0.000 0.817 57 L CB 1.323 43.517 42.059 0.226 0.000 1.272 57 L HN 0.548 nan 8.230 nan 0.000 0.421 58 W N 1.546 122.761 121.300 -0.141 0.000 2.573 58 W HA 0.542 5.202 4.660 -0.001 0.000 0.326 58 W C -1.004 175.224 176.519 -0.485 0.000 1.049 58 W CA -0.240 57.037 57.345 -0.114 0.000 1.220 58 W CB 1.319 30.773 29.460 -0.010 0.000 1.373 58 W HN 0.297 nan 8.180 nan 0.000 0.507 59 W N 0.884 121.948 121.300 -0.394 0.000 2.882 59 W HA 0.630 5.289 4.660 -0.000 0.000 0.345 59 W C -0.153 175.960 176.519 -0.677 0.000 1.125 59 W CA -1.493 55.499 57.345 -0.588 0.000 1.167 59 W CB 1.800 30.773 29.460 -0.811 0.000 1.431 59 W HN 0.122 nan 8.180 nan 0.000 0.543 60 S N 2.700 118.335 115.700 -0.110 0.000 2.680 60 S HA 0.281 4.751 4.470 -0.001 0.000 0.140 60 S C -2.653 171.976 174.600 0.048 0.000 1.357 60 S CA -0.949 57.235 58.200 -0.027 0.000 1.201 60 S CB -0.068 63.123 63.200 -0.015 0.000 1.547 60 S HN 0.198 nan 8.310 nan 0.000 0.411 61 P HA 0.333 nan 4.420 nan 0.000 0.270 61 P C -0.944 176.385 177.300 0.047 0.000 1.223 61 P CA 0.115 63.263 63.100 0.080 0.000 0.785 61 P CB 0.628 32.369 31.700 0.070 0.000 0.923 62 D N 1.284 121.709 120.400 0.042 0.000 2.763 62 D HA 0.318 4.958 4.640 -0.001 0.000 0.235 62 D C -2.419 173.897 176.300 0.028 0.000 1.334 62 D CA -2.098 51.925 54.000 0.038 0.000 0.950 62 D CB 1.164 41.992 40.800 0.047 0.000 1.433 62 D HN 0.163 nan 8.370 nan 0.000 0.580 63 P HA 0.252 nan 4.420 nan 0.000 0.271 63 P C -0.570 176.727 177.300 -0.005 0.000 1.244 63 P CA -0.488 62.626 63.100 0.023 0.000 0.793 63 P CB 0.854 32.568 31.700 0.023 0.000 0.984 64 R N 0.096 120.587 120.500 -0.016 0.000 2.514 64 R HA 0.619 4.959 4.340 -0.001 0.000 0.301 64 R C -0.718 175.509 176.300 -0.122 0.000 0.962 64 R CA -0.606 55.431 56.100 -0.105 0.000 0.882 64 R CB 1.027 31.208 30.300 -0.200 0.000 1.143 64 R HN 0.576 nan 8.270 nan 0.000 0.452 65 A N 3.153 125.869 122.820 -0.174 0.000 2.401 65 A HA 0.557 4.877 4.320 -0.001 0.000 0.259 65 A C -0.798 176.670 177.584 -0.195 0.000 1.103 65 A CA -0.306 51.634 52.037 -0.162 0.000 0.789 65 A CB 0.776 19.665 19.000 -0.185 0.000 1.035 65 A HN 0.507 nan 8.150 nan 0.000 0.491 66 V N 2.449 122.271 119.914 -0.152 0.000 3.087 66 V HA 0.577 4.697 4.120 -0.001 0.000 0.306 66 V C -1.553 174.422 176.094 -0.198 0.000 1.187 66 V CA -0.565 61.614 62.300 -0.201 0.000 0.999 66 V CB 2.261 33.950 31.823 -0.224 0.000 1.049 66 V HN 1.022 nan 8.190 nan 0.000 0.431 67 L N 3.223 124.302 121.223 -0.239 0.000 2.404 67 L HA 0.647 4.986 4.340 -0.001 0.000 0.272 67 L C -1.606 175.157 176.870 -0.179 0.000 0.980 67 L CA -0.129 54.628 54.840 -0.139 0.000 0.836 67 L CB 1.555 43.589 42.059 -0.043 0.000 1.238 67 L HN 0.661 nan 8.230 nan 0.000 0.408 68 W N 7.715 129.039 121.300 0.040 0.000 2.388 68 W HA 0.372 5.032 4.660 -0.000 0.000 0.308 68 W C -1.305 175.244 176.519 0.050 0.000 1.263 68 W CA -1.247 56.118 57.345 0.033 0.000 1.286 68 W CB 0.525 29.983 29.460 -0.003 0.000 1.294 68 W HN 0.535 nan 8.180 nan 0.000 0.493 69 P HA -0.334 nan 4.420 nan 0.000 0.222 69 P C 1.040 178.419 177.300 0.132 0.000 1.159 69 P CA 2.300 65.517 63.100 0.195 0.000 0.920 69 P CB 0.258 32.081 31.700 0.205 0.000 0.793 70 E N -1.080 119.198 120.200 0.130 0.000 2.204 70 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 70 E C 1.482 178.127 176.600 0.074 0.000 0.989 70 E CA 0.962 57.403 56.400 0.069 0.000 0.824 70 E CB -0.397 29.326 29.700 0.039 0.000 0.756 70 E HN 0.260 nan 8.360 nan 0.000 0.477 71 S N 0.959 116.737 115.700 0.130 0.000 2.631 71 S HA 0.040 4.510 4.470 -0.001 0.000 0.217 71 S C 0.452 175.118 174.600 0.110 0.000 0.958 71 S CA -0.327 57.945 58.200 0.121 0.000 0.920 71 S CB -0.112 63.192 63.200 0.175 0.000 0.776 71 S HN 0.128 nan 8.310 nan 0.000 0.517 72 L N 3.937 125.213 121.223 0.088 0.000 2.559 72 L HA 0.067 4.406 4.340 -0.001 0.000 0.274 72 L C 0.268 177.170 176.870 0.054 0.000 1.205 72 L CA 0.441 55.319 54.840 0.064 0.000 0.907 72 L CB -0.015 42.065 42.059 0.035 0.000 1.153 72 L HN 0.237 nan 8.230 nan 0.000 0.490 73 H N 6.880 125.944 119.070 -0.010 0.000 2.620 73 H HA 0.320 4.875 4.556 -0.001 0.000 0.313 73 H C -1.092 174.220 175.328 -0.026 0.000 1.075 73 H CA -0.529 55.510 56.048 -0.015 0.000 1.397 73 H CB 0.823 30.574 29.762 -0.018 0.000 1.446 73 H HN 0.505 nan 8.280 nan 0.000 0.493 74 I N 4.999 125.212 120.570 -0.595 0.000 2.478 74 I HA 0.028 4.198 4.170 -0.001 0.000 0.287 74 I C 0.642 176.473 176.117 -0.477 0.000 1.042 74 I CA -0.635 60.445 61.300 -0.367 0.000 1.067 74 I CB 1.273 39.157 38.000 -0.194 0.000 1.233 74 I HN 0.558 nan 8.210 nan 0.000 0.431 75 S N 6.031 121.585 115.700 -0.244 0.000 2.593 75 S HA 0.310 4.780 4.470 -0.001 0.000 0.269 75 S C 1.231 175.800 174.600 -0.052 0.000 1.334 75 S CA -0.322 57.827 58.200 -0.085 0.000 1.015 75 S CB 1.324 64.558 63.200 0.056 0.000 0.912 75 S HN 0.619 nan 8.310 nan 0.000 0.541 76 R N 0.825 121.316 120.500 -0.014 0.000 2.105 76 R HA -0.104 4.235 4.340 -0.001 0.000 0.239 76 R C 2.682 178.996 176.300 0.023 0.000 1.135 76 R CA 1.572 57.673 56.100 0.003 0.000 0.967 76 R CB -0.793 29.516 30.300 0.015 0.000 0.861 76 R HN 0.762 nan 8.270 nan 0.000 0.442 77 S N 0.510 116.228 115.700 0.030 0.000 2.356 77 S HA -0.174 4.296 4.470 -0.001 0.000 0.223 77 S C 1.880 176.526 174.600 0.077 0.000 1.032 77 S CA 1.367 59.596 58.200 0.048 0.000 1.005 77 S CB -0.062 63.157 63.200 0.032 0.000 0.867 77 S HN 0.173 nan 8.310 nan 0.000 0.449 78 M N 1.576 121.204 119.600 0.046 0.000 2.159 78 M HA -0.006 4.473 4.480 -0.001 0.000 0.263 78 M C 1.754 178.143 176.300 0.148 0.000 1.063 78 M CA 1.722 57.065 55.300 0.071 0.000 1.110 78 M CB -0.454 32.143 32.600 -0.005 0.000 1.374 78 M HN 0.178 nan 8.290 nan 0.000 0.411 79 K N -0.804 119.647 120.400 0.085 0.000 2.057 79 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 79 K C 2.138 178.811 176.600 0.122 0.000 1.049 79 K CA 1.451 57.797 56.287 0.098 0.000 0.931 79 K CB -0.229 32.296 32.500 0.041 0.000 0.714 79 K HN 0.396 nan 8.250 nan 0.000 0.440 80 R N -0.178 120.386 120.500 0.106 0.000 2.081 80 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 80 R C 2.233 178.599 176.300 0.110 0.000 1.131 80 R CA 1.379 57.532 56.100 0.087 0.000 0.960 80 R CB -0.379 29.967 30.300 0.077 0.000 0.856 80 R HN 0.178 nan 8.270 nan 0.000 0.436 81 F N 0.697 120.660 119.950 0.021 0.000 2.075 81 F HA -0.246 4.280 4.527 -0.000 0.000 0.297 81 F C 2.469 178.286 175.800 0.028 0.000 1.113 81 F CA 2.051 60.060 58.000 0.014 0.000 1.218 81 F CB -0.413 38.602 39.000 0.025 0.000 0.984 81 F HN 0.053 nan 8.300 nan 0.000 0.472 82 H N 0.409 119.562 119.070 0.137 0.000 2.456 82 H HA -0.127 4.429 4.556 -0.000 0.000 0.296 82 H C 2.199 177.520 175.328 -0.013 0.000 1.079 82 H CA 1.870 57.924 56.048 0.010 0.000 1.322 82 H CB -0.290 29.471 29.762 -0.002 0.000 1.388 82 H HN 0.279 nan 8.280 nan 0.000 0.538 83 K N 0.247 120.618 120.400 -0.049 0.000 2.280 83 K HA -0.070 4.249 4.320 -0.001 0.000 0.202 83 K C 0.384 176.918 176.600 -0.112 0.000 1.047 83 K CA 1.011 57.255 56.287 -0.071 0.000 0.942 83 K CB 0.196 32.688 32.500 -0.013 0.000 0.739 83 K HN 0.266 nan 8.250 nan 0.000 0.457 84 R N 0.448 120.847 120.500 -0.168 0.000 2.698 84 R HA 0.114 4.454 4.340 -0.001 0.000 0.422 84 R C -0.610 175.490 176.300 -0.333 0.000 1.073 84 R CA -0.216 55.764 56.100 -0.199 0.000 1.054 84 R CB 1.287 31.482 30.300 -0.176 0.000 1.373 84 R HN -0.032 nan 8.270 nan 0.000 0.593 85 S N 2.078 117.590 115.700 -0.314 0.000 2.552 85 S HA 0.084 4.554 4.470 -0.001 0.000 0.289 85 S C -1.234 173.192 174.600 -0.290 0.000 1.304 85 S CA -0.792 57.181 58.200 -0.377 0.000 1.063 85 S CB 0.611 63.745 63.200 -0.111 0.000 0.848 85 S HN 0.233 nan 8.310 nan 0.000 0.499 86 P HA 0.192 nan 4.420 nan 0.000 0.268 86 P C -0.752 176.458 177.300 -0.150 0.000 1.329 86 P CA 0.008 62.896 63.100 -0.353 0.000 0.899 86 P CB -0.075 31.339 31.700 -0.476 0.000 1.378 87 Y N 0.316 120.718 120.300 0.169 0.000 2.496 87 Y HA 0.550 5.099 4.550 -0.001 0.000 0.331 87 Y C 1.138 177.259 175.900 0.368 0.000 1.140 87 Y CA -1.269 56.975 58.100 0.241 0.000 1.166 87 Y CB 1.766 40.354 38.460 0.213 0.000 1.249 87 Y HN -0.408 nan 8.280 nan 0.000 0.479 88 R N 0.930 121.756 120.500 0.542 0.000 2.599 88 R HA 0.659 4.999 4.340 -0.001 0.000 0.295 88 R C -1.746 174.843 176.300 0.481 0.000 0.963 88 R CA -0.953 55.434 56.100 0.478 0.000 0.883 88 R CB 2.268 32.763 30.300 0.325 0.000 1.171 88 R HN 0.364 nan 8.270 nan 0.000 0.450 89 V N 2.540 122.714 119.914 0.434 0.000 2.444 89 V HA 0.402 4.522 4.120 -0.001 0.000 0.294 89 V C 0.115 176.319 176.094 0.183 0.000 1.022 89 V CA -0.639 61.827 62.300 0.277 0.000 0.850 89 V CB 1.667 33.620 31.823 0.217 0.000 0.992 89 V HN 0.976 nan 8.190 nan 0.000 0.426 90 T N 2.080 116.710 114.554 0.126 0.000 2.940 90 T HA 0.801 5.151 4.350 -0.001 0.000 0.288 90 T C -0.489 174.166 174.700 -0.075 0.000 1.045 90 T CA -0.812 61.217 62.100 -0.118 0.000 1.018 90 T CB 2.217 70.819 68.868 -0.444 0.000 1.151 90 T HN 0.543 nan 8.240 nan 0.000 0.529 91 M N 1.941 121.465 119.600 -0.127 0.000 2.321 91 M HA 0.387 4.866 4.480 -0.001 0.000 0.315 91 M C -0.653 175.805 176.300 0.263 0.000 1.052 91 M CA -0.339 55.016 55.300 0.091 0.000 0.936 91 M CB 0.863 33.514 32.600 0.084 0.000 1.639 91 M HN 0.840 nan 8.290 nan 0.000 0.433 92 N N 3.196 122.111 118.700 0.359 0.000 2.721 92 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 92 N C -0.495 175.350 175.510 0.559 0.000 1.072 92 N CA 0.942 54.278 53.050 0.476 0.000 0.710 92 N CB -1.243 37.586 38.487 0.570 0.000 0.993 92 N HN 0.674 nan 8.380 nan 0.000 0.547 93 Y N -0.767 119.700 120.300 0.279 0.000 2.389 93 Y HA 0.344 4.894 4.550 0.000 0.000 0.292 93 Y C 1.618 177.691 175.900 0.287 0.000 1.117 93 Y CA 0.926 59.201 58.100 0.292 0.000 1.195 93 Y CB 0.410 39.097 38.460 0.379 0.000 1.076 93 Y HN 0.249 nan 8.280 nan 0.000 0.548 94 A N -1.171 121.900 122.820 0.418 0.000 3.410 94 A HA 0.229 4.549 4.320 -0.001 0.000 0.276 94 A C 0.640 178.277 177.584 0.088 0.000 0.995 94 A CA -0.549 51.649 52.037 0.268 0.000 0.934 94 A CB -1.307 17.881 19.000 0.315 0.000 1.191 94 A HN 0.313 nan 8.150 nan 0.000 0.511 95 F N 1.196 121.058 119.950 -0.146 0.000 2.115 95 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 95 F C 2.061 177.721 175.800 -0.234 0.000 1.092 95 F CA 2.795 60.566 58.000 -0.382 0.000 1.245 95 F CB -0.053 38.294 39.000 -1.088 0.000 0.995 95 F HN 0.430 nan 8.300 nan 0.000 0.481 96 G N -0.702 108.203 108.800 0.176 0.000 2.459 96 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 96 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 96 G C 1.471 176.321 174.900 -0.083 0.000 1.183 96 G CA 0.871 46.083 45.100 0.188 0.000 0.776 96 G HN 0.459 nan 8.290 nan 0.000 0.552 97 Q N -0.301 119.462 119.800 -0.061 0.000 2.135 97 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 97 Q C 2.869 178.703 176.000 -0.276 0.000 0.981 97 Q CA 1.324 57.049 55.803 -0.129 0.000 0.856 97 Q CB -0.220 28.497 28.738 -0.036 0.000 0.902 97 Q HN 0.413 nan 8.270 nan 0.000 0.425 98 V N 1.085 120.827 119.914 -0.287 0.000 2.244 98 V HA -0.265 3.855 4.120 -0.001 0.000 0.244 98 V C 2.146 177.927 176.094 -0.523 0.000 1.042 98 V CA 1.760 63.889 62.300 -0.285 0.000 1.006 98 V CB -0.499 31.168 31.823 -0.259 0.000 0.641 98 V HN 0.407 nan 8.190 nan 0.000 0.446 99 I N -0.234 119.860 120.570 -0.795 0.000 2.264 99 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 99 I C 2.605 178.374 176.117 -0.581 0.000 1.111 99 I CA 1.592 62.344 61.300 -0.913 0.000 1.382 99 I CB -0.154 37.158 38.000 -1.146 0.000 1.060 99 I HN 0.348 nan 8.210 nan 0.000 0.418 100 E N 0.720 120.633 120.200 -0.478 0.000 2.110 100 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 100 E C 2.101 178.391 176.600 -0.518 0.000 0.988 100 E CA 1.264 57.425 56.400 -0.397 0.000 0.804 100 E CB -0.488 29.037 29.700 -0.290 0.000 0.745 100 E HN 0.692 nan 8.360 nan 0.000 0.458 101 G N 0.546 108.863 108.800 -0.805 0.000 2.402 101 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 101 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 101 G C 1.914 176.235 174.900 -0.965 0.000 1.162 101 G CA 1.007 45.295 45.100 -1.353 0.000 0.777 101 G HN 0.311 nan 8.290 nan 0.000 0.539 102 C N 0.958 119.869 119.300 -0.648 0.000 2.446 102 C HA 0.233 4.693 4.460 -0.001 0.000 0.277 102 C C 3.526 178.343 174.990 -0.289 0.000 1.275 102 C CA 0.708 59.579 59.018 -0.244 0.000 1.727 102 C CB -0.917 26.792 27.740 -0.052 0.000 2.010 102 C HN 0.550 nan 8.230 nan 0.000 0.486 103 A N 0.452 123.048 122.820 -0.374 0.000 1.930 103 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 103 A C 2.252 179.668 177.584 -0.279 0.000 1.175 103 A CA 2.062 53.882 52.037 -0.361 0.000 0.627 103 A CB -0.707 18.078 19.000 -0.358 0.000 0.815 103 A HN 0.535 nan 8.150 nan 0.000 0.443 104 S N 0.101 115.628 115.700 -0.287 0.000 2.419 104 S HA -0.096 4.374 4.470 -0.001 0.000 0.233 104 S C 0.891 175.393 174.600 -0.163 0.000 1.016 104 S CA 0.480 58.547 58.200 -0.221 0.000 0.974 104 S CB -0.363 62.688 63.200 -0.249 0.000 0.786 104 S HN 0.673 nan 8.310 nan 0.000 0.492 105 D N 1.408 121.715 120.400 -0.156 0.000 2.389 105 D HA 0.001 4.640 4.640 -0.001 0.000 0.263 105 D C 1.040 177.293 176.300 -0.078 0.000 1.255 105 D CA 0.153 54.100 54.000 -0.088 0.000 0.914 105 D CB 0.353 41.120 40.800 -0.055 0.000 1.116 105 D HN 0.167 nan 8.370 nan 0.000 0.502 106 R N 2.757 123.221 120.500 -0.060 0.000 2.115 106 R HA -0.110 4.230 4.340 -0.001 0.000 0.230 106 R C 1.580 177.864 176.300 -0.028 0.000 1.111 106 R CA 1.034 57.104 56.100 -0.049 0.000 0.976 106 R CB 0.254 30.530 30.300 -0.040 0.000 0.870 106 R HN 0.588 nan 8.270 nan 0.000 0.445 107 E N -0.611 119.577 120.200 -0.021 0.000 2.285 107 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 107 E C 0.935 177.546 176.600 0.017 0.000 0.997 107 E CA 0.679 57.074 56.400 -0.007 0.000 0.845 107 E CB 0.398 30.086 29.700 -0.019 0.000 0.782 107 E HN 0.243 nan 8.360 nan 0.000 0.491 108 E N -1.376 118.839 120.200 0.024 0.000 2.633 108 E HA 0.069 4.418 4.350 -0.001 0.000 0.222 108 E C 1.356 178.048 176.600 0.154 0.000 0.899 108 E CA 0.160 56.621 56.400 0.102 0.000 1.292 108 E CB 1.094 30.830 29.700 0.060 0.000 1.257 108 E HN 0.165 nan 8.360 nan 0.000 0.626 109 G N 1.083 109.874 108.800 -0.015 0.000 3.088 109 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.212 109 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.212 109 G C 1.296 176.037 174.900 -0.265 0.000 1.173 109 G CA 0.602 45.581 45.100 -0.201 0.000 0.779 109 G HN 0.049 nan 8.290 nan 0.000 0.540 110 T N 1.219 115.722 114.554 -0.085 0.000 2.635 110 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 110 T C 2.044 176.630 174.700 -0.191 0.000 1.040 110 T CA 1.488 63.528 62.100 -0.101 0.000 1.156 110 T CB -0.346 68.513 68.868 -0.015 0.000 0.863 110 T HN 0.779 nan 8.240 nan 0.000 0.430 111 W N 1.854 122.981 121.300 -0.288 0.000 2.632 111 W HA 0.156 4.816 4.660 0.000 0.000 0.248 111 W C 0.103 176.362 176.519 -0.434 0.000 1.259 111 W CA 0.038 57.071 57.345 -0.522 0.000 1.288 111 W CB -1.046 28.049 29.460 -0.609 0.000 1.136 111 W HN 0.218 nan 8.180 nan 0.000 0.640 112 I N 3.842 123.884 120.570 -0.879 0.000 2.206 112 I HA 0.025 4.195 4.170 -0.001 0.000 0.292 112 I C 1.162 177.003 176.117 -0.459 0.000 1.156 112 I CA -0.137 60.660 61.300 -0.838 0.000 1.356 112 I CB -0.200 37.237 38.000 -0.938 0.000 1.494 112 I HN -0.200 nan 8.210 nan 0.000 0.601 113 T N 0.395 114.730 114.554 -0.365 0.000 2.698 113 T HA 0.147 4.497 4.350 -0.001 0.000 0.295 113 T C 1.238 175.855 174.700 -0.138 0.000 1.007 113 T CA -0.417 61.553 62.100 -0.216 0.000 0.980 113 T CB 1.309 70.082 68.868 -0.158 0.000 1.036 113 T HN 0.457 nan 8.240 nan 0.000 0.526 114 R N 0.310 120.765 120.500 -0.076 0.000 2.092 114 R HA 0.084 4.423 4.340 -0.001 0.000 0.231 114 R C 2.573 178.877 176.300 0.008 0.000 1.119 114 R CA 1.922 57.995 56.100 -0.045 0.000 0.970 114 R CB -1.240 29.041 30.300 -0.031 0.000 0.864 114 R HN 0.860 nan 8.270 nan 0.000 0.440 115 G N -0.759 108.071 108.800 0.050 0.000 2.422 115 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 115 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 115 G C 1.309 176.308 174.900 0.164 0.000 1.140 115 G CA 0.887 46.057 45.100 0.117 0.000 0.775 115 G HN 0.242 nan 8.290 nan 0.000 0.545 116 V N 0.293 120.287 119.914 0.133 0.000 2.453 116 V HA -0.111 4.008 4.120 -0.001 0.000 0.247 116 V C 2.943 179.182 176.094 0.241 0.000 1.048 116 V CA 1.089 63.520 62.300 0.217 0.000 1.049 116 V CB -0.047 31.785 31.823 0.016 0.000 0.672 116 V HN 0.235 nan 8.190 nan 0.000 0.457 117 V N 0.214 120.167 119.914 0.065 0.000 2.237 117 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 117 V C 2.471 178.669 176.094 0.174 0.000 1.046 117 V CA 2.275 64.608 62.300 0.057 0.000 1.007 117 V CB -0.650 31.141 31.823 -0.052 0.000 0.638 117 V HN 0.618 nan 8.190 nan 0.000 0.445 118 E N 0.168 120.440 120.200 0.120 0.000 2.118 118 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 118 E C 2.290 178.991 176.600 0.169 0.000 0.992 118 E CA 1.304 57.776 56.400 0.119 0.000 0.804 118 E CB -0.337 29.400 29.700 0.063 0.000 0.741 118 E HN 0.615 nan 8.360 nan 0.000 0.458 119 A N 0.906 123.841 122.820 0.191 0.000 1.858 119 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 119 A C 1.848 179.487 177.584 0.092 0.000 1.190 119 A CA 1.379 53.504 52.037 0.147 0.000 0.617 119 A CB -0.823 18.288 19.000 0.185 0.000 0.827 119 A HN 0.252 nan 8.150 nan 0.000 0.443 120 Y N -1.317 119.088 120.300 0.176 0.000 2.457 120 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 120 Y C 2.305 178.208 175.900 0.006 0.000 1.125 120 Y CA 1.283 59.486 58.100 0.171 0.000 1.254 120 Y CB -0.651 38.014 38.460 0.342 0.000 1.012 120 Y HN 0.624 nan 8.280 nan 0.000 0.555 121 H N -0.099 119.063 119.070 0.153 0.000 2.387 121 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 121 H C 2.466 177.722 175.328 -0.120 0.000 1.090 121 H CA 1.627 57.658 56.048 -0.029 0.000 1.332 121 H CB 0.146 29.966 29.762 0.098 0.000 1.386 121 H HN 0.083 nan 8.280 nan 0.000 0.516 122 R N -0.198 120.346 120.500 0.073 0.000 2.083 122 R HA -0.118 4.222 4.340 -0.001 0.000 0.237 122 R C 2.300 178.546 176.300 -0.090 0.000 1.137 122 R CA 1.586 57.692 56.100 0.009 0.000 0.951 122 R CB -0.234 30.084 30.300 0.029 0.000 0.851 122 R HN 0.352 nan 8.270 nan 0.000 0.434 123 L N -0.864 120.285 121.223 -0.124 0.000 2.083 123 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 123 L C 2.490 179.196 176.870 -0.273 0.000 1.083 123 L CA 1.455 56.214 54.840 -0.135 0.000 0.752 123 L CB -0.553 41.406 42.059 -0.167 0.000 0.899 123 L HN 0.354 nan 8.230 nan 0.000 0.433 124 H N 0.561 119.276 119.070 -0.591 0.000 2.321 124 H HA -0.173 4.383 4.556 -0.001 0.000 0.300 124 H C 2.073 177.101 175.328 -0.499 0.000 1.087 124 H CA 1.907 57.459 56.048 -0.827 0.000 1.319 124 H CB 0.059 28.818 29.762 -1.671 0.000 1.379 124 H HN 0.279 nan 8.280 nan 0.000 0.501 125 E N -0.069 119.807 120.200 -0.539 0.000 2.204 125 E HA -0.102 4.247 4.350 -0.001 0.000 0.195 125 E C 1.628 178.048 176.600 -0.300 0.000 0.990 125 E CA 0.907 57.073 56.400 -0.390 0.000 0.821 125 E CB 0.046 29.662 29.700 -0.139 0.000 0.750 125 E HN 0.515 nan 8.360 nan 0.000 0.477 126 L N -0.283 120.785 121.223 -0.259 0.000 2.611 126 L HA 0.164 4.504 4.340 -0.001 0.000 0.229 126 L C 1.143 177.767 176.870 -0.409 0.000 1.137 126 L CA 0.166 54.880 54.840 -0.210 0.000 0.901 126 L CB 0.046 42.079 42.059 -0.043 0.000 1.098 126 L HN 0.226 nan 8.230 nan 0.000 0.456 127 G N 0.028 108.550 108.800 -0.463 0.000 2.160 127 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.251 127 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.251 127 G C 0.347 174.887 174.900 -0.599 0.000 1.008 127 G CA 0.684 45.499 45.100 -0.474 0.000 0.724 127 G HN 0.588 nan 8.290 nan 0.000 0.514 128 H N -0.550 118.291 119.070 -0.382 0.000 2.855 128 H HA 0.599 5.155 4.556 -0.001 0.000 0.259 128 H C 1.569 176.544 175.328 -0.589 0.000 0.972 128 H CA 0.668 56.502 56.048 -0.356 0.000 1.213 128 H CB 0.809 30.442 29.762 -0.215 0.000 1.451 128 H HN 0.678 nan 8.280 nan 0.000 0.484 129 A N 1.360 123.841 122.820 -0.564 0.000 2.317 129 A HA 0.495 4.815 4.320 -0.001 0.000 0.327 129 A C -0.894 176.373 177.584 -0.528 0.000 1.178 129 A CA -0.541 51.264 52.037 -0.387 0.000 0.817 129 A CB 0.705 19.619 19.000 -0.143 0.000 1.189 129 A HN 0.335 nan 8.150 nan 0.000 0.489 130 H N 0.720 119.935 119.070 0.241 0.000 2.821 130 H HA 0.644 5.200 4.556 -0.001 0.000 0.373 130 H C -0.638 174.964 175.328 0.456 0.000 1.165 130 H CA -0.331 55.911 56.048 0.324 0.000 1.154 130 H CB 2.182 31.925 29.762 -0.031 0.000 1.765 130 H HN 0.767 nan 8.280 nan 0.000 0.549 131 S N 1.446 117.436 115.700 0.483 0.000 2.526 131 S HA 0.612 5.082 4.470 -0.001 0.000 0.293 131 S C -0.638 174.059 174.600 0.162 0.000 1.092 131 S CA -0.788 57.546 58.200 0.224 0.000 0.980 131 S CB 1.534 64.717 63.200 -0.029 0.000 1.048 131 S HN 0.333 nan 8.310 nan 0.000 0.483 132 I N 2.128 122.725 120.570 0.044 0.000 2.362 132 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 132 I C -0.406 175.663 176.117 -0.080 0.000 0.994 132 I CA -0.242 61.057 61.300 -0.002 0.000 1.158 132 I CB 1.526 39.488 38.000 -0.064 0.000 1.315 132 I HN 0.714 nan 8.210 nan 0.000 0.451 133 E N 4.711 124.851 120.200 -0.100 0.000 2.191 133 E HA 0.631 4.980 4.350 -0.001 0.000 0.274 133 E C -1.136 175.224 176.600 -0.401 0.000 0.948 133 E CA -0.643 55.562 56.400 -0.325 0.000 0.802 133 E CB 2.052 31.506 29.700 -0.409 0.000 1.137 133 E HN 0.220 nan 8.360 nan 0.000 0.397 134 V N 2.957 122.525 119.914 -0.576 0.000 2.357 134 V HA 0.409 4.529 4.120 -0.001 0.000 0.284 134 V C -1.091 174.718 176.094 -0.474 0.000 1.018 134 V CA -0.866 61.182 62.300 -0.419 0.000 0.841 134 V CB 0.255 31.789 31.823 -0.482 0.000 0.991 134 V HN 0.605 nan 8.190 nan 0.000 0.437 135 W N 3.891 125.199 121.300 0.013 0.000 2.606 135 W HA 0.795 5.455 4.660 -0.000 0.000 0.332 135 W C 0.113 176.738 176.519 0.177 0.000 1.052 135 W CA -0.816 56.572 57.345 0.073 0.000 1.223 135 W CB 1.536 31.055 29.460 0.097 0.000 1.383 135 W HN 0.366 nan 8.180 nan 0.000 0.524 136 R N 2.923 123.676 120.500 0.422 0.000 2.412 136 R HA 0.301 4.641 4.340 -0.001 0.000 0.304 136 R C 0.327 176.798 176.300 0.285 0.000 1.066 136 R CA -0.166 56.170 56.100 0.392 0.000 0.923 136 R CB -0.036 30.503 30.300 0.399 0.000 1.156 136 R HN 0.596 nan 8.270 nan 0.000 0.513 137 E N 2.189 122.524 120.200 0.226 0.000 2.874 137 E HA -0.235 4.115 4.350 -0.001 0.000 0.357 137 E C -0.564 176.123 176.600 0.145 0.000 1.413 137 E CA 1.615 58.103 56.400 0.147 0.000 1.198 137 E CB -0.992 28.784 29.700 0.126 0.000 1.717 137 E HN 0.711 nan 8.360 nan 0.000 0.543 138 D N 1.224 121.713 120.400 0.148 0.000 2.571 138 D HA 0.234 4.874 4.640 -0.001 0.000 0.239 138 D C -0.437 176.038 176.300 0.291 0.000 1.267 138 D CA 0.064 54.134 54.000 0.116 0.000 0.823 138 D CB 0.476 41.297 40.800 0.034 0.000 1.056 138 D HN 0.073 nan 8.370 nan 0.000 0.494 139 E N 1.058 121.479 120.200 0.369 0.000 2.158 139 E HA 0.305 4.655 4.350 -0.001 0.000 0.271 139 E C -1.025 175.797 176.600 0.369 0.000 0.911 139 E CA -0.883 55.728 56.400 0.351 0.000 0.767 139 E CB 1.207 31.031 29.700 0.205 0.000 1.120 139 E HN -0.111 nan 8.360 nan 0.000 0.405 140 L N 5.978 127.341 121.223 0.234 0.000 2.456 140 L HA 0.160 4.500 4.340 -0.001 0.000 0.277 140 L C 0.274 177.110 176.870 -0.058 0.000 1.124 140 L CA 0.393 55.118 54.840 -0.193 0.000 0.880 140 L CB 0.731 42.606 42.059 -0.306 0.000 1.192 140 L HN 0.605 nan 8.230 nan 0.000 0.463 141 V N 2.205 122.013 119.914 -0.176 0.000 3.276 141 V HA 0.814 4.934 4.120 -0.001 0.000 0.319 141 V C 0.523 176.332 176.094 -0.475 0.000 1.427 141 V CA 0.354 62.550 62.300 -0.174 0.000 1.102 141 V CB -0.422 31.327 31.823 -0.123 0.000 1.020 141 V HN 0.907 nan 8.190 nan 0.000 0.456 142 G N -1.707 106.638 108.800 -0.759 0.000 2.355 142 G HA2 0.678 4.638 3.960 -0.001 0.000 0.296 142 G HA3 0.678 4.638 3.960 -0.001 0.000 0.296 142 G C -0.624 173.662 174.900 -1.024 0.000 1.507 142 G CA 0.276 44.613 45.100 -1.271 0.000 0.823 142 G HN 1.262 nan 8.290 nan 0.000 0.569 143 G N -0.970 107.260 108.800 -0.950 0.000 2.322 143 G HA2 0.745 4.705 3.960 -0.001 0.000 0.295 143 G HA3 0.745 4.705 3.960 -0.001 0.000 0.295 143 G C -0.814 174.004 174.900 -0.138 0.000 1.369 143 G CA 0.178 45.058 45.100 -0.367 0.000 0.821 143 G HN 1.778 nan 8.290 nan 0.000 0.536 144 M N -0.927 118.648 119.600 -0.043 0.000 2.683 144 M HA 0.910 5.389 4.480 -0.001 0.000 0.274 144 M C -1.184 175.174 176.300 0.097 0.000 1.272 144 M CA -1.148 54.162 55.300 0.017 0.000 0.833 144 M CB 2.536 35.088 32.600 -0.080 0.000 1.708 144 M HN 1.424 nan 8.290 nan 0.000 0.463 145 Y N -1.455 118.814 120.300 -0.052 0.000 2.656 145 Y HA 0.975 5.525 4.550 0.000 0.000 0.334 145 Y C -0.867 175.085 175.900 0.086 0.000 1.179 145 Y CA -0.306 57.795 58.100 0.002 0.000 1.050 145 Y CB 1.104 39.403 38.460 -0.268 0.000 1.308 145 Y HN 1.198 nan 8.280 nan 0.000 0.456 146 G N 0.123 108.974 108.800 0.084 0.000 2.428 146 G HA2 0.500 4.460 3.960 -0.001 0.000 0.304 146 G HA3 0.500 4.460 3.960 -0.001 0.000 0.304 146 G C -2.415 172.252 174.900 -0.388 0.000 1.303 146 G CA -0.560 44.314 45.100 -0.377 0.000 0.825 146 G HN 0.813 nan 8.290 nan 0.000 0.484 147 V N 0.585 120.104 119.914 -0.659 0.000 2.513 147 V HA 0.734 4.854 4.120 -0.001 0.000 0.299 147 V C 0.676 176.452 176.094 -0.529 0.000 1.035 147 V CA -0.210 61.777 62.300 -0.522 0.000 0.889 147 V CB 1.179 32.578 31.823 -0.706 0.000 0.988 147 V HN 1.339 nan 8.190 nan 0.000 0.440 148 A N 3.669 126.372 122.820 -0.195 0.000 2.304 148 A HA 0.773 5.092 4.320 -0.001 0.000 0.301 148 A C -0.195 177.485 177.584 0.160 0.000 1.132 148 A CA -0.408 51.698 52.037 0.115 0.000 0.819 148 A CB 1.027 20.159 19.000 0.221 0.000 1.094 148 A HN 0.780 nan 8.150 nan 0.000 0.492 149 Q N 0.967 120.924 119.800 0.263 0.000 3.394 149 Q HA 0.461 4.800 4.340 -0.001 0.000 0.285 149 Q C 0.547 176.709 176.000 0.270 0.000 0.866 149 Q CA 0.965 56.903 55.803 0.224 0.000 0.844 149 Q CB 0.622 29.469 28.738 0.182 0.000 1.472 149 Q HN 1.915 nan 8.270 nan 0.000 0.401 150 G N 0.243 109.229 108.800 0.311 0.000 2.557 150 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.292 150 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.292 150 G C 0.743 175.838 174.900 0.325 0.000 1.162 150 G CA 0.594 45.860 45.100 0.278 0.000 0.964 150 G HN 0.817 nan 8.290 nan 0.000 0.541 151 T N -0.850 113.845 114.554 0.234 0.000 3.188 151 T HA 0.560 4.910 4.350 -0.001 0.000 0.250 151 T C 0.489 175.412 174.700 0.372 0.000 1.077 151 T CA 1.158 63.375 62.100 0.196 0.000 0.967 151 T CB 0.298 69.182 68.868 0.026 0.000 1.006 151 T HN 1.273 nan 8.240 nan 0.000 0.552 152 L N 0.992 122.469 121.223 0.424 0.000 2.329 152 L HA 0.774 5.113 4.340 -0.001 0.000 0.279 152 L C -1.471 175.713 176.870 0.525 0.000 1.014 152 L CA -1.667 53.433 54.840 0.433 0.000 0.814 152 L CB 1.516 43.726 42.059 0.251 0.000 1.257 152 L HN 0.202 nan 8.230 nan 0.000 0.424 153 F N 4.893 125.033 119.950 0.317 0.000 2.449 153 F HA 0.500 5.026 4.527 -0.001 0.000 0.342 153 F C -0.579 175.276 175.800 0.091 0.000 1.127 153 F CA -0.593 57.508 58.000 0.167 0.000 0.975 153 F CB 1.050 40.039 39.000 -0.019 0.000 1.146 153 F HN 0.507 nan 8.300 nan 0.000 0.444 154 C N 5.007 124.040 119.300 -0.444 0.000 2.225 154 C HA 0.572 5.032 4.460 -0.001 0.000 0.328 154 C C 0.946 175.641 174.990 -0.492 0.000 1.187 154 C CA -0.918 57.940 59.018 -0.267 0.000 1.665 154 C CB -0.455 27.264 27.740 -0.035 0.000 2.253 154 C HN 1.017 nan 8.230 nan 0.000 0.497 155 G N 2.953 111.605 108.800 -0.247 0.000 2.358 155 G HA2 0.270 4.230 3.960 -0.001 0.000 0.273 155 G HA3 0.270 4.230 3.960 -0.001 0.000 0.273 155 G C 0.656 175.376 174.900 -0.300 0.000 1.215 155 G CA 0.013 44.990 45.100 -0.205 0.000 0.910 155 G HN 0.754 nan 8.290 nan 0.000 0.467 156 E N 0.800 120.733 120.200 -0.444 0.000 2.042 156 E HA 0.075 4.425 4.350 -0.001 0.000 0.189 156 E C 1.111 177.552 176.600 -0.266 0.000 0.974 156 E CA 0.807 56.937 56.400 -0.451 0.000 0.806 156 E CB 0.491 29.658 29.700 -0.888 0.000 0.769 156 E HN 0.472 nan 8.360 nan 0.000 0.451 157 S N -1.239 114.201 115.700 -0.434 0.000 2.627 157 S HA 0.549 5.019 4.470 -0.001 0.000 0.268 157 S C -1.576 173.005 174.600 -0.032 0.000 1.130 157 S CA -0.692 57.461 58.200 -0.077 0.000 0.819 157 S CB 0.536 63.824 63.200 0.146 0.000 1.100 157 S HN 0.138 nan 8.310 nan 0.000 0.465 158 M N 1.581 121.226 119.600 0.075 0.000 2.618 158 M HA 0.909 5.389 4.480 -0.001 0.000 0.281 158 M C -1.364 175.025 176.300 0.148 0.000 1.267 158 M CA -0.913 54.442 55.300 0.091 0.000 0.845 158 M CB 1.928 34.549 32.600 0.035 0.000 1.732 158 M HN 0.751 nan 8.290 nan 0.000 0.461 159 F N -1.001 118.899 119.950 -0.084 0.000 2.662 159 F HA 0.917 5.443 4.527 -0.000 0.000 0.312 159 F C -1.522 174.204 175.800 -0.122 0.000 1.113 159 F CA -0.677 57.258 58.000 -0.109 0.000 0.951 159 F CB 1.828 40.755 39.000 -0.121 0.000 1.344 159 F HN 0.826 nan 8.300 nan 0.000 0.462 160 S N 0.942 116.523 115.700 -0.199 0.000 2.543 160 S HA 0.578 5.048 4.470 -0.001 0.000 0.271 160 S C -0.552 173.999 174.600 -0.082 0.000 1.148 160 S CA -0.731 57.276 58.200 -0.322 0.000 0.914 160 S CB 1.513 64.576 63.200 -0.229 0.000 1.096 160 S HN 0.776 nan 8.310 nan 0.000 0.471 161 R N 2.452 122.890 120.500 -0.103 0.000 2.549 161 R HA 0.394 4.734 4.340 -0.001 0.000 0.344 161 R C -0.475 175.819 176.300 -0.009 0.000 0.979 161 R CA 0.096 56.199 56.100 0.006 0.000 1.140 161 R CB 0.381 30.730 30.300 0.082 0.000 1.377 161 R HN 0.681 nan 8.270 nan 0.000 0.541 162 M N 0.615 120.183 119.600 -0.052 0.000 2.365 162 M HA 0.204 4.684 4.480 -0.001 0.000 0.287 162 M C -1.155 175.164 176.300 0.032 0.000 1.154 162 M CA -0.759 54.560 55.300 0.033 0.000 0.941 162 M CB 2.845 35.513 32.600 0.113 0.000 1.704 162 M HN -0.201 nan 8.290 nan 0.000 0.479 163 E N 2.511 122.753 120.200 0.069 0.000 2.829 163 E HA -0.106 4.243 4.350 -0.001 0.000 0.264 163 E C -0.152 176.432 176.600 -0.028 0.000 0.922 163 E CA 1.837 58.233 56.400 -0.008 0.000 0.960 163 E CB -0.154 29.529 29.700 -0.028 0.000 0.918 163 E HN 0.729 nan 8.360 nan 0.000 0.497 164 N N 1.500 120.109 118.700 -0.152 0.000 2.753 164 N HA -0.358 4.382 4.740 -0.001 0.000 0.251 164 N C 0.566 176.063 175.510 -0.022 0.000 1.097 164 N CA 0.286 53.233 53.050 -0.171 0.000 0.786 164 N CB -0.813 37.337 38.487 -0.563 0.000 1.137 164 N HN 0.513 nan 8.380 nan 0.000 0.566 165 A N 0.577 123.302 122.820 -0.160 0.000 1.873 165 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 165 A C 2.218 179.611 177.584 -0.318 0.000 1.186 165 A CA 1.919 53.701 52.037 -0.425 0.000 0.616 165 A CB -0.555 18.086 19.000 -0.598 0.000 0.823 165 A HN 0.555 nan 8.150 nan 0.000 0.442 166 S N -0.290 115.252 115.700 -0.263 0.000 2.428 166 S HA -0.068 4.402 4.470 -0.001 0.000 0.230 166 S C 1.763 176.286 174.600 -0.129 0.000 1.014 166 S CA 1.161 59.237 58.200 -0.208 0.000 0.957 166 S CB -0.271 62.836 63.200 -0.155 0.000 0.784 166 S HN 0.563 nan 8.310 nan 0.000 0.499 167 K N 0.896 121.233 120.400 -0.105 0.000 2.097 167 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 167 K C 2.196 178.732 176.600 -0.107 0.000 1.050 167 K CA 1.643 57.877 56.287 -0.089 0.000 0.938 167 K CB -0.532 31.919 32.500 -0.082 0.000 0.718 167 K HN 0.437 nan 8.250 nan 0.000 0.442 168 T N 1.225 115.725 114.554 -0.089 0.000 2.737 168 T HA -0.126 4.224 4.350 -0.001 0.000 0.265 168 T C 2.030 176.646 174.700 -0.140 0.000 1.038 168 T CA 1.305 63.336 62.100 -0.115 0.000 1.144 168 T CB -0.279 68.630 68.868 0.068 0.000 0.866 168 T HN 0.298 nan 8.240 nan 0.000 0.434 169 A N 1.594 124.338 122.820 -0.126 0.000 1.873 169 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 169 A C 2.259 179.818 177.584 -0.041 0.000 1.193 169 A CA 1.616 53.593 52.037 -0.100 0.000 0.629 169 A CB -1.023 17.884 19.000 -0.154 0.000 0.826 169 A HN 0.377 nan 8.150 nan 0.000 0.447 170 L N -0.643 120.547 121.223 -0.054 0.000 2.093 170 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 170 L C 2.355 179.227 176.870 0.003 0.000 1.085 170 L CA 1.941 56.782 54.840 0.003 0.000 0.755 170 L CB -0.630 41.410 42.059 -0.030 0.000 0.904 170 L HN 0.510 nan 8.230 nan 0.000 0.435 171 L N -1.824 119.342 121.223 -0.095 0.000 2.017 171 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 171 L C 2.256 179.035 176.870 -0.152 0.000 1.073 171 L CA 1.386 56.129 54.840 -0.161 0.000 0.745 171 L CB -0.188 41.682 42.059 -0.315 0.000 0.894 171 L HN 0.076 nan 8.230 nan 0.000 0.432 172 V N -0.399 119.420 119.914 -0.157 0.000 2.323 172 V HA -0.288 3.832 4.120 -0.001 0.000 0.244 172 V C 2.239 178.346 176.094 0.021 0.000 1.041 172 V CA 1.961 64.218 62.300 -0.072 0.000 1.025 172 V CB -0.777 31.021 31.823 -0.041 0.000 0.656 172 V HN 0.540 nan 8.190 nan 0.000 0.451 173 F N 0.803 120.713 119.950 -0.067 0.000 2.091 173 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 173 F C 2.449 178.264 175.800 0.025 0.000 1.103 173 F CA 1.845 59.812 58.000 -0.055 0.000 1.228 173 F CB -0.884 38.025 39.000 -0.152 0.000 0.984 173 F HN 0.149 nan 8.300 nan 0.000 0.477 174 C N 0.815 120.038 119.300 -0.128 0.000 2.413 174 C HA -0.193 4.266 4.460 -0.001 0.000 0.276 174 C C 2.709 177.631 174.990 -0.113 0.000 1.248 174 C CA 1.499 60.443 59.018 -0.122 0.000 1.742 174 C CB -1.253 26.497 27.740 0.016 0.000 2.017 174 C HN 0.564 nan 8.230 nan 0.000 0.481 175 E N 0.237 120.385 120.200 -0.085 0.000 2.031 175 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 175 E C 2.262 178.810 176.600 -0.085 0.000 0.994 175 E CA 0.976 57.336 56.400 -0.068 0.000 0.800 175 E CB -0.212 29.470 29.700 -0.030 0.000 0.752 175 E HN 0.553 nan 8.360 nan 0.000 0.447 176 E N 0.525 120.686 120.200 -0.064 0.000 2.012 176 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 176 E C 1.891 178.525 176.600 0.055 0.000 1.007 176 E CA 0.817 57.233 56.400 0.026 0.000 0.816 176 E CB -0.518 29.221 29.700 0.065 0.000 0.762 176 E HN 0.149 nan 8.360 nan 0.000 0.451 177 F N 1.377 121.115 119.950 -0.353 0.000 2.063 177 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 177 F C 2.223 177.824 175.800 -0.332 0.000 1.109 177 F CA 1.311 59.020 58.000 -0.485 0.000 1.212 177 F CB -0.577 37.822 39.000 -1.000 0.000 0.973 177 F HN -0.016 nan 8.300 nan 0.000 0.480 178 I N 0.686 121.102 120.570 -0.256 0.000 2.179 178 I HA -0.184 3.986 4.170 -0.001 0.000 0.242 178 I C 2.891 178.844 176.117 -0.273 0.000 1.088 178 I CA 1.677 62.811 61.300 -0.276 0.000 1.357 178 I CB -1.766 36.148 38.000 -0.142 0.000 1.051 178 I HN 0.231 nan 8.210 nan 0.000 0.409 179 G N -1.371 107.273 108.800 -0.261 0.000 2.498 179 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.219 179 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.219 179 G C 1.212 175.824 174.900 -0.481 0.000 1.119 179 G CA 0.750 45.642 45.100 -0.347 0.000 0.766 179 G HN 0.533 nan 8.290 nan 0.000 0.552 180 H N -1.776 117.165 119.070 -0.215 0.000 2.674 180 H HA 0.384 4.940 4.556 -0.000 0.000 0.274 180 H C 1.637 176.746 175.328 -0.364 0.000 1.121 180 H CA 0.144 56.038 56.048 -0.256 0.000 1.132 180 H CB 0.973 30.582 29.762 -0.255 0.000 1.606 180 H HN 0.328 nan 8.280 nan 0.000 0.558 181 G N 0.153 108.769 108.800 -0.307 0.000 2.192 181 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.193 181 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.193 181 G C 0.787 175.387 174.900 -0.501 0.000 0.999 181 G CA -0.319 44.590 45.100 -0.319 0.000 0.659 181 G HN 0.625 nan 8.290 nan 0.000 0.503 182 G N -0.368 107.881 108.800 -0.918 0.000 2.630 182 G HA2 0.444 4.403 3.960 -0.001 0.000 0.236 182 G HA3 0.444 4.403 3.960 -0.001 0.000 0.236 182 G C 0.628 174.994 174.900 -0.890 0.000 1.248 182 G CA 1.063 45.104 45.100 -1.764 0.000 0.844 182 G HN 0.354 nan 8.290 nan 0.000 0.588 183 K N -0.763 119.330 120.400 -0.511 0.000 2.485 183 K HA 0.422 4.742 4.320 -0.001 0.000 0.200 183 K C 0.352 177.012 176.600 0.101 0.000 1.344 183 K CA 0.126 56.371 56.287 -0.069 0.000 0.948 183 K CB 0.298 32.812 32.500 0.023 0.000 1.454 183 K HN 0.356 nan 8.250 nan 0.000 0.502 184 L N 1.025 122.353 121.223 0.174 0.000 2.424 184 L HA 0.493 4.833 4.340 -0.001 0.000 0.258 184 L C -1.553 175.469 176.870 0.254 0.000 0.995 184 L CA -0.987 53.848 54.840 -0.008 0.000 0.821 184 L CB 2.121 43.962 42.059 -0.363 0.000 1.383 184 L HN -0.054 nan 8.230 nan 0.000 0.410 185 I N 1.734 122.361 120.570 0.094 0.000 2.436 185 I HA 0.244 4.414 4.170 -0.001 0.000 0.289 185 I C -0.743 175.382 176.117 0.013 0.000 1.010 185 I CA -0.427 60.970 61.300 0.162 0.000 1.098 185 I CB 1.758 39.866 38.000 0.180 0.000 1.266 185 I HN 0.504 nan 8.210 nan 0.000 0.434 186 D N 4.684 125.106 120.400 0.036 0.000 2.249 186 D HA 0.242 4.881 4.640 -0.001 0.000 0.246 186 D C 0.195 176.404 176.300 -0.152 0.000 1.114 186 D CA -0.129 53.829 54.000 -0.071 0.000 0.854 186 D CB 1.151 41.950 40.800 -0.002 0.000 1.132 186 D HN 0.498 nan 8.370 nan 0.000 0.461 187 C N 3.600 122.774 119.300 -0.209 0.000 2.884 187 C HA 0.178 4.638 4.460 -0.001 0.000 0.287 187 C C 1.494 176.283 174.990 -0.336 0.000 1.310 187 C CA -0.205 58.672 59.018 -0.234 0.000 1.725 187 C CB -1.844 25.786 27.740 -0.183 0.000 2.060 187 C HN 0.843 nan 8.230 nan 0.000 0.618 188 Q N -0.443 119.117 119.800 -0.400 0.000 1.863 188 Q HA -0.295 4.045 4.340 -0.001 0.000 0.194 188 Q C 0.228 176.027 176.000 -0.335 0.000 2.887 188 Q CA 2.086 57.599 55.803 -0.483 0.000 0.316 188 Q CB -1.353 26.845 28.738 -0.900 0.000 0.508 188 Q HN 0.465 nan 8.270 nan 0.000 0.415 189 V N 1.291 120.987 119.914 -0.363 0.000 2.628 189 V HA 0.430 4.550 4.120 -0.001 0.000 0.306 189 V C -0.350 175.607 176.094 -0.228 0.000 1.045 189 V CA -0.755 61.375 62.300 -0.283 0.000 0.905 189 V CB 1.831 33.435 31.823 -0.364 0.000 0.997 189 V HN 0.362 nan 8.190 nan 0.000 0.436 190 L N 5.855 126.979 121.223 -0.166 0.000 2.278 190 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 190 L C -0.472 176.329 176.870 -0.116 0.000 1.072 190 L CA 0.454 55.218 54.840 -0.126 0.000 0.819 190 L CB 0.154 42.160 42.059 -0.088 0.000 1.176 190 L HN 1.067 nan 8.230 nan 0.000 0.435 191 N N 2.101 120.738 118.700 -0.106 0.000 3.157 191 N HA 0.333 5.073 4.740 -0.001 0.000 0.291 191 N C 0.225 175.706 175.510 -0.049 0.000 1.515 191 N CA -0.721 52.281 53.050 -0.080 0.000 0.807 191 N CB 0.384 38.815 38.487 -0.093 0.000 1.672 191 N HN 0.248 nan 8.380 nan 0.000 0.592 192 D N -1.180 119.204 120.400 -0.027 0.000 2.149 192 D HA -0.212 4.428 4.640 -0.001 0.000 0.194 192 D C 1.291 177.601 176.300 0.016 0.000 1.001 192 D CA 1.730 55.725 54.000 -0.010 0.000 0.849 192 D CB -0.332 40.468 40.800 0.000 0.000 0.939 192 D HN 0.690 nan 8.370 nan 0.000 0.449 193 H N -0.262 118.767 119.070 -0.068 0.000 2.333 193 H HA 0.007 4.563 4.556 0.001 0.000 0.302 193 H C 1.973 177.260 175.328 -0.068 0.000 1.075 193 H CA 2.009 58.018 56.048 -0.064 0.000 1.348 193 H CB -0.337 29.386 29.762 -0.065 0.000 1.393 193 H HN -0.064 nan 8.280 nan 0.000 0.509 194 T N -0.056 114.415 114.554 -0.138 0.000 2.746 194 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 194 T C 2.087 176.696 174.700 -0.152 0.000 1.039 194 T CA 1.281 63.269 62.100 -0.187 0.000 1.142 194 T CB -0.602 68.183 68.868 -0.138 0.000 0.866 194 T HN 0.530 nan 8.240 nan 0.000 0.444 195 A N 1.327 124.082 122.820 -0.110 0.000 2.015 195 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 195 A C 2.477 180.004 177.584 -0.096 0.000 1.163 195 A CA 1.859 53.844 52.037 -0.086 0.000 0.646 195 A CB -0.609 18.351 19.000 -0.066 0.000 0.806 195 A HN 0.606 nan 8.150 nan 0.000 0.448 196 S N -0.176 115.456 115.700 -0.114 0.000 2.453 196 S HA 0.032 4.502 4.470 -0.001 0.000 0.231 196 S C 1.602 176.141 174.600 -0.102 0.000 1.005 196 S CA 1.079 59.213 58.200 -0.111 0.000 0.949 196 S CB -0.518 62.631 63.200 -0.086 0.000 0.774 196 S HN 0.463 nan 8.310 nan 0.000 0.510 197 L N 0.617 121.760 121.223 -0.133 0.000 2.341 197 L HA 0.336 4.676 4.340 -0.001 0.000 0.214 197 L C 1.848 178.714 176.870 -0.007 0.000 1.115 197 L CA 0.544 55.330 54.840 -0.089 0.000 0.820 197 L CB -0.530 41.431 42.059 -0.164 0.000 0.944 197 L HN 0.602 nan 8.230 nan 0.000 0.452 198 G N -0.181 108.607 108.800 -0.019 0.000 2.148 198 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.157 198 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.157 198 G C 0.202 175.118 174.900 0.027 0.000 1.012 198 G CA -0.243 44.874 45.100 0.027 0.000 0.677 198 G HN 0.405 nan 8.290 nan 0.000 0.506 199 A N -0.594 122.215 122.820 -0.019 0.000 2.351 199 A HA 0.819 5.139 4.320 -0.001 0.000 0.257 199 A C 0.979 178.562 177.584 -0.001 0.000 1.087 199 A CA 0.461 52.484 52.037 -0.024 0.000 0.798 199 A CB 0.437 19.391 19.000 -0.076 0.000 1.033 199 A HN 2.034 nan 8.150 nan 0.000 0.488 200 C N -0.141 119.171 119.300 0.020 0.000 3.236 200 C HA 0.824 5.284 4.460 -0.001 0.000 0.312 200 C C -0.552 174.460 174.990 0.036 0.000 1.374 200 C CA -0.888 58.157 59.018 0.046 0.000 1.455 200 C CB 0.648 28.457 27.740 0.115 0.000 1.834 200 C HN 0.893 nan 8.230 nan 0.000 0.460 201 E N 1.387 121.613 120.200 0.043 0.000 2.231 201 E HA 0.693 5.043 4.350 -0.001 0.000 0.277 201 E C -0.376 176.281 176.600 0.096 0.000 0.999 201 E CA -0.439 55.986 56.400 0.041 0.000 0.827 201 E CB 1.622 31.333 29.700 0.019 0.000 1.101 201 E HN 0.702 nan 8.360 nan 0.000 0.393 202 I N -0.961 119.677 120.570 0.112 0.000 2.769 202 I HA 0.532 4.702 4.170 -0.001 0.000 0.298 202 I C -2.969 173.234 176.117 0.144 0.000 1.128 202 I CA -3.161 58.243 61.300 0.174 0.000 1.031 202 I CB 1.036 39.214 38.000 0.296 0.000 1.235 202 I HN 0.192 nan 8.210 nan 0.000 0.423 203 P HA 0.221 nan 4.420 nan 0.000 0.267 203 P C 0.759 178.143 177.300 0.139 0.000 1.200 203 P CA -0.084 63.079 63.100 0.106 0.000 0.772 203 P CB 0.680 32.430 31.700 0.083 0.000 0.855 204 R N 3.351 123.923 120.500 0.120 0.000 2.096 204 R HA -0.217 4.123 4.340 -0.001 0.000 0.240 204 R C 2.079 178.476 176.300 0.162 0.000 1.139 204 R CA 1.767 57.963 56.100 0.160 0.000 0.952 204 R CB -0.279 30.089 30.300 0.114 0.000 0.854 204 R HN 0.361 nan 8.270 nan 0.000 0.436 205 R N 0.191 120.746 120.500 0.092 0.000 2.105 205 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 205 R C 1.413 177.723 176.300 0.017 0.000 1.135 205 R CA 2.110 58.238 56.100 0.047 0.000 0.967 205 R CB -0.142 30.172 30.300 0.024 0.000 0.861 205 R HN 0.318 nan 8.270 nan 0.000 0.442 206 D N -0.729 119.696 120.400 0.041 0.000 2.123 206 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 206 D C 1.559 177.871 176.300 0.021 0.000 0.976 206 D CA 0.986 54.957 54.000 -0.048 0.000 0.831 206 D CB -0.345 40.490 40.800 0.059 0.000 0.974 206 D HN 0.273 nan 8.370 nan 0.000 0.469 207 Y N 1.883 122.262 120.300 0.132 0.000 2.145 207 Y HA -0.146 4.403 4.550 -0.001 0.000 0.286 207 Y C 2.203 178.195 175.900 0.153 0.000 1.145 207 Y CA 1.259 59.492 58.100 0.221 0.000 1.148 207 Y CB -0.529 38.018 38.460 0.145 0.000 0.981 207 Y HN -0.118 nan 8.280 nan 0.000 0.507 208 L N 0.203 121.399 121.223 -0.046 0.000 2.083 208 L HA -0.260 4.079 4.340 -0.001 0.000 0.209 208 L C 2.110 178.897 176.870 -0.139 0.000 1.083 208 L CA 1.387 56.145 54.840 -0.137 0.000 0.752 208 L CB -0.668 41.388 42.059 -0.006 0.000 0.899 208 L HN 0.293 nan 8.230 nan 0.000 0.433 209 N N -0.618 118.003 118.700 -0.132 0.000 2.270 209 N HA -0.156 4.584 4.740 -0.001 0.000 0.181 209 N C 1.826 177.269 175.510 -0.112 0.000 1.016 209 N CA 1.236 54.200 53.050 -0.144 0.000 0.870 209 N CB -0.175 38.191 38.487 -0.202 0.000 0.979 209 N HN 0.421 nan 8.380 nan 0.000 0.431 210 Y N 1.031 121.295 120.300 -0.060 0.000 2.263 210 Y HA 0.000 4.549 4.550 -0.002 0.000 0.292 210 Y C 2.468 178.308 175.900 -0.101 0.000 1.130 210 Y CA 0.205 58.284 58.100 -0.035 0.000 1.179 210 Y CB -0.056 38.402 38.460 -0.004 0.000 0.998 210 Y HN 0.012 nan 8.280 nan 0.000 0.532 211 L N 0.356 121.522 121.223 -0.096 0.000 1.970 211 L HA -0.303 4.037 4.340 -0.001 0.000 0.212 211 L C 1.820 178.673 176.870 -0.028 0.000 1.071 211 L CA 1.663 56.410 54.840 -0.156 0.000 0.751 211 L CB -0.473 41.382 42.059 -0.341 0.000 0.889 211 L HN 0.358 nan 8.230 nan 0.000 0.432 212 N N -0.371 118.311 118.700 -0.030 0.000 2.205 212 N HA -0.257 4.483 4.740 -0.001 0.000 0.186 212 N C 1.759 177.290 175.510 0.034 0.000 1.015 212 N CA 1.214 54.268 53.050 0.006 0.000 0.862 212 N CB -0.273 38.212 38.487 -0.004 0.000 0.986 212 N HN 0.401 nan 8.380 nan 0.000 0.429 213 Q N 0.682 120.510 119.800 0.047 0.000 2.020 213 Q HA 0.152 4.491 4.340 -0.001 0.000 0.198 213 Q C 2.087 178.141 176.000 0.090 0.000 0.974 213 Q CA 1.154 57.001 55.803 0.074 0.000 0.829 213 Q CB -0.070 28.731 28.738 0.105 0.000 0.894 213 Q HN 0.291 nan 8.270 nan 0.000 0.433 214 M N 0.157 119.822 119.600 0.109 0.000 2.229 214 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 214 M C 1.820 178.193 176.300 0.121 0.000 1.063 214 M CA 1.482 56.852 55.300 0.117 0.000 1.114 214 M CB -0.153 32.527 32.600 0.135 0.000 1.387 214 M HN 0.172 nan 8.290 nan 0.000 0.420 215 R N 0.529 121.095 120.500 0.110 0.000 2.285 215 R HA -0.028 4.312 4.340 -0.001 0.000 0.213 215 R C 1.522 177.890 176.300 0.113 0.000 1.068 215 R CA 0.897 57.071 56.100 0.124 0.000 1.004 215 R CB -0.608 29.758 30.300 0.110 0.000 0.873 215 R HN 0.387 nan 8.270 nan 0.000 0.467 216 L N 0.803 122.082 121.223 0.092 0.000 2.249 216 L HA 0.173 4.513 4.340 -0.001 0.000 0.207 216 L C 1.507 178.425 176.870 0.080 0.000 1.090 216 L CA 0.293 55.181 54.840 0.080 0.000 0.802 216 L CB -0.420 41.677 42.059 0.063 0.000 0.947 216 L HN 0.255 nan 8.230 nan 0.000 0.453 217 G N 0.844 109.693 108.800 0.081 0.000 2.651 217 G HA2 0.418 4.378 3.960 -0.001 0.000 0.260 217 G HA3 0.418 4.378 3.960 -0.001 0.000 0.260 217 G C -0.266 174.682 174.900 0.081 0.000 1.216 217 G CA -0.301 44.839 45.100 0.067 0.000 0.913 217 G HN 0.332 nan 8.290 nan 0.000 0.535 218 R N -1.403 119.130 120.500 0.055 0.000 2.747 218 R HA 0.611 4.951 4.340 -0.001 0.000 0.272 218 R C -1.329 174.969 176.300 -0.003 0.000 1.032 218 R CA -0.992 55.148 56.100 0.066 0.000 0.896 218 R CB 0.775 31.129 30.300 0.091 0.000 1.253 218 R HN 0.389 nan 8.270 nan 0.000 0.461 219 L N -0.280 120.936 121.223 -0.012 0.000 2.347 219 L HA 0.627 4.967 4.340 -0.001 0.000 0.268 219 L C -2.086 174.751 176.870 -0.055 0.000 1.019 219 L CA -2.696 52.057 54.840 -0.146 0.000 0.806 219 L CB 1.215 43.040 42.059 -0.391 0.000 1.339 219 L HN 0.443 nan 8.230 nan 0.000 0.463 220 P HA 0.043 nan 4.420 nan 0.000 0.267 220 P C -0.012 177.313 177.300 0.041 0.000 1.200 220 P CA -0.083 62.998 63.100 -0.031 0.000 0.772 220 P CB 0.359 31.992 31.700 -0.111 0.000 0.855 221 N N 2.226 120.954 118.700 0.046 0.000 2.137 221 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 221 N C 0.857 176.423 175.510 0.093 0.000 1.017 221 N CA 1.333 54.429 53.050 0.076 0.000 0.859 221 N CB -0.463 38.057 38.487 0.056 0.000 1.002 221 N HN 0.575 nan 8.380 nan 0.000 0.428 222 N N -0.100 118.634 118.700 0.057 0.000 2.273 222 N HA -0.030 4.710 4.740 -0.001 0.000 0.231 222 N C 0.915 176.428 175.510 0.006 0.000 1.134 222 N CA -0.425 52.654 53.050 0.048 0.000 0.856 222 N CB -0.643 37.856 38.487 0.020 0.000 1.068 222 N HN 0.092 nan 8.380 nan 0.000 0.510 223 F N 0.532 120.384 119.950 -0.164 0.000 2.134 223 F HA 0.041 4.568 4.527 -0.001 0.000 0.299 223 F C 0.797 176.386 175.800 -0.352 0.000 1.097 223 F CA 1.252 59.040 58.000 -0.353 0.000 1.264 223 F CB -0.031 38.660 39.000 -0.515 0.000 1.001 223 F HN 0.052 nan 8.300 nan 0.000 0.479 224 W N 0.261 121.532 121.300 -0.049 0.000 3.353 224 W HA 0.289 4.948 4.660 -0.001 0.000 0.304 224 W C 0.017 176.524 176.519 -0.019 0.000 1.273 224 W CA -0.364 56.891 57.345 -0.151 0.000 1.773 224 W CB -0.325 29.030 29.460 -0.176 0.000 1.095 224 W HN -0.405 nan 8.180 nan 0.000 0.676 225 V N 2.950 122.952 119.914 0.146 0.000 2.585 225 V HA 0.024 4.144 4.120 -0.001 0.000 0.296 225 V C -1.726 174.470 176.094 0.171 0.000 1.035 225 V CA -1.728 60.664 62.300 0.153 0.000 1.084 225 V CB 0.128 32.008 31.823 0.093 0.000 0.953 225 V HN -0.242 nan 8.190 nan 0.000 0.483 226 P HA 0.177 nan 4.420 nan 0.000 0.260 226 P C -0.302 177.233 177.300 0.392 0.000 1.185 226 P CA 0.352 63.680 63.100 0.380 0.000 0.763 226 P CB 0.241 32.181 31.700 0.400 0.000 0.776 227 R N 1.979 122.652 120.500 0.289 0.000 2.826 227 R HA 0.644 4.984 4.340 -0.001 0.000 0.269 227 R C -1.532 174.713 176.300 -0.092 0.000 1.031 227 R CA -0.983 55.221 56.100 0.172 0.000 0.900 227 R CB 0.159 30.509 30.300 0.084 0.000 1.318 227 R HN 0.362 nan 8.270 nan 0.000 0.447 228 C N 1.405 120.685 119.300 -0.033 0.000 2.369 228 C HA 0.512 4.972 4.460 -0.001 0.000 0.358 228 C C 1.221 176.214 174.990 0.005 0.000 1.274 228 C CA -0.643 58.337 59.018 -0.063 0.000 1.935 228 C CB -0.330 27.406 27.740 -0.007 0.000 2.431 228 C HN 0.757 nan 8.230 nan 0.000 0.545 229 L N 3.605 124.858 121.223 0.050 0.000 2.425 229 L HA 0.404 4.744 4.340 -0.001 0.000 0.215 229 L C -0.008 176.997 176.870 0.224 0.000 1.065 229 L CA 0.374 55.280 54.840 0.110 0.000 0.842 229 L CB -0.038 42.086 42.059 0.109 0.000 1.033 229 L HN 0.649 nan 8.230 nan 0.000 0.474 230 F N -0.478 119.508 119.950 0.060 0.000 2.615 230 F HA 0.564 5.092 4.527 0.001 0.000 0.312 230 F C -0.936 174.910 175.800 0.078 0.000 1.119 230 F CA -0.578 57.471 58.000 0.082 0.000 0.979 230 F CB 1.910 40.995 39.000 0.143 0.000 1.266 230 F HN -0.350 nan 8.300 nan 0.000 0.444 231 S N 5.841 121.029 115.700 -0.853 0.000 2.572 231 S HA 0.704 5.174 4.470 -0.001 0.000 0.274 231 S C -2.681 171.374 174.600 -0.908 0.000 1.150 231 S CA -1.067 56.772 58.200 -0.601 0.000 0.944 231 S CB 1.414 64.459 63.200 -0.257 0.000 1.071 231 S HN 0.556 nan 8.310 nan 0.000 0.479 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.871 63.100 -0.382 0.000 0.800 232 P CB 0.000 31.611 31.700 -0.149 0.000 0.726