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 3l75_1_D DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 E N 0.725 120.921 120.200 -0.006 0.000 2.465 2 E HA 0.367 4.717 4.350 0.000 0.000 0.195 2 E C 0.219 176.806 176.600 -0.021 0.000 1.028 2 E CA -0.311 56.082 56.400 -0.012 0.000 0.899 2 E CB 0.752 30.444 29.700 -0.013 0.000 1.032 2 E HN 0.318 nan 8.360 nan 0.000 0.468 3 L N 2.862 124.073 121.223 -0.020 0.000 2.416 3 L HA 0.184 4.524 4.340 0.000 0.000 0.272 3 L C 0.387 177.232 176.870 -0.041 0.000 1.161 3 L CA 0.306 55.124 54.840 -0.037 0.000 0.845 3 L CB 0.364 42.408 42.059 -0.025 0.000 1.119 3 L HN 0.166 nan 8.230 nan 0.000 0.464 4 E N 3.217 123.365 120.200 -0.085 0.000 2.352 4 E HA 0.453 4.803 4.350 0.000 0.000 0.280 4 E C -1.551 174.945 176.600 -0.174 0.000 0.930 4 E CA -1.037 55.318 56.400 -0.076 0.000 0.765 4 E CB 2.386 32.088 29.700 0.004 0.000 1.219 4 E HN 0.260 nan 8.360 nan 0.000 0.434 5 L N 2.283 123.459 121.223 -0.079 0.000 2.282 5 L HA 0.379 4.719 4.340 0.000 0.000 0.288 5 L C -1.153 175.835 176.870 0.196 0.000 1.033 5 L CA -0.147 54.643 54.840 -0.083 0.000 0.807 5 L CB 0.659 42.575 42.059 -0.239 0.000 1.209 5 L HN 0.613 nan 8.230 nan 0.000 0.423 6 H N 5.520 124.691 119.070 0.170 0.000 2.489 6 H HA 0.402 4.958 4.556 0.000 0.000 0.322 6 H C -2.046 173.509 175.328 0.378 0.000 1.091 6 H CA -2.106 54.091 56.048 0.248 0.000 1.291 6 H CB 0.945 30.787 29.762 0.134 0.000 1.436 6 H HN 0.574 nan 8.280 nan 0.000 0.480 7 P HA 0.016 nan 4.420 nan 0.000 0.269 7 P C -2.472 174.998 177.300 0.284 0.000 1.209 7 P CA -1.042 62.297 63.100 0.399 0.000 0.776 7 P CB 0.621 32.493 31.700 0.286 0.000 0.876 8 P HA 0.222 nan 4.420 nan 0.000 0.277 8 P C -0.873 176.399 177.300 -0.046 0.000 1.271 8 P CA -0.505 62.593 63.100 -0.005 0.000 0.795 8 P CB 0.581 32.170 31.700 -0.185 0.000 1.101 9 A N 1.103 123.858 122.820 -0.109 0.000 2.294 9 A HA 0.494 4.814 4.320 0.000 0.000 0.316 9 A C -0.409 177.065 177.584 -0.184 0.000 1.359 9 A CA -0.505 51.527 52.037 -0.009 0.000 0.956 9 A CB -0.912 18.108 19.000 0.034 0.000 1.155 9 A HN 0.321 nan 8.150 nan 0.000 0.544 10 F N 3.662 123.576 119.950 -0.060 0.000 2.399 10 F HA 0.372 4.899 4.527 0.000 0.000 0.342 10 F C -1.342 174.183 175.800 -0.459 0.000 1.106 10 F CA -1.928 55.828 58.000 -0.405 0.000 1.196 10 F CB 0.962 39.423 39.000 -0.897 0.000 1.163 10 F HN 0.429 nan 8.300 nan 0.000 0.547 11 P HA -0.013 nan 4.420 nan 0.000 0.230 11 P C -1.096 176.060 177.300 -0.239 0.000 1.791 11 P CA -0.249 62.745 63.100 -0.177 0.000 1.020 11 P CB -0.571 31.050 31.700 -0.130 0.000 1.977 12 W N 1.357 122.571 121.300 -0.144 0.000 2.257 12 W HA 0.006 4.666 4.660 0.000 0.000 0.337 12 W C 1.875 178.234 176.519 -0.267 0.000 1.321 12 W CA 0.186 57.349 57.345 -0.303 0.000 1.267 12 W CB -0.282 28.755 29.460 -0.704 0.000 1.187 12 W HN 0.272 nan 8.180 nan 0.000 0.565 13 S N 0.931 116.658 115.700 0.046 0.000 2.595 13 S HA -0.196 4.274 4.470 0.000 0.000 0.235 13 S C 0.960 175.646 174.600 0.144 0.000 0.974 13 S CA 1.231 59.481 58.200 0.083 0.000 0.942 13 S CB -0.832 62.435 63.200 0.112 0.000 0.766 13 S HN 0.699 nan 8.310 nan 0.000 0.536 14 H N -2.083 117.112 119.070 0.209 0.000 2.581 14 H HA 0.447 5.003 4.556 0.000 0.000 0.275 14 H C 1.345 176.807 175.328 0.224 0.000 1.126 14 H CA 0.111 56.271 56.048 0.187 0.000 1.097 14 H CB -0.330 29.459 29.762 0.045 0.000 1.626 14 H HN 0.389 nan 8.280 nan 0.000 0.565 15 G N 1.038 109.863 108.800 0.041 0.000 2.453 15 G HA2 0.022 3.982 3.960 0.000 0.000 0.215 15 G HA3 0.022 3.982 3.960 0.000 0.000 0.215 15 G C 0.984 175.955 174.900 0.118 0.000 1.147 15 G CA 0.305 45.464 45.100 0.097 0.000 0.802 15 G HN 0.492 nan 8.290 nan 0.000 0.535 16 G N 0.678 109.542 108.800 0.105 0.000 2.544 16 G HA2 0.375 4.335 3.960 0.000 0.000 0.242 16 G HA3 0.375 4.335 3.960 0.000 0.000 0.242 16 G C -0.657 174.292 174.900 0.082 0.000 1.247 16 G CA -0.455 44.694 45.100 0.082 0.000 0.840 16 G HN 0.042 nan 8.290 nan 0.000 0.578 17 P HA -0.062 nan 4.420 nan 0.000 0.222 17 P C 1.036 178.350 177.300 0.022 0.000 1.147 17 P CA 0.998 64.116 63.100 0.029 0.000 0.790 17 P CB 0.252 31.963 31.700 0.017 0.000 0.780 18 L N -1.304 119.944 121.223 0.040 0.000 2.959 18 L HA 0.208 4.548 4.340 0.000 0.000 0.259 18 L C 0.258 177.173 176.870 0.075 0.000 1.185 18 L CA -0.063 54.801 54.840 0.040 0.000 0.998 18 L CB 0.245 42.323 42.059 0.031 0.000 1.337 18 L HN -0.225 nan 8.230 nan 0.000 0.555 19 S N 1.445 117.212 115.700 0.112 0.000 2.439 19 S HA 0.588 5.058 4.470 0.000 0.000 0.282 19 S C 0.568 175.331 174.600 0.273 0.000 1.170 19 S CA -0.534 57.766 58.200 0.166 0.000 1.054 19 S CB 1.514 64.815 63.200 0.169 0.000 0.956 19 S HN 0.292 nan 8.310 nan 0.000 0.490 20 A N 3.735 126.702 122.820 0.245 0.000 2.267 20 A HA 0.624 4.944 4.320 0.000 0.000 0.271 20 A C 0.160 177.931 177.584 0.311 0.000 1.131 20 A CA -0.598 51.630 52.037 0.318 0.000 0.818 20 A CB 0.112 19.254 19.000 0.236 0.000 1.118 20 A HN 0.801 nan 8.150 nan 0.000 0.501 21 L N 0.474 121.842 121.223 0.242 0.000 2.395 21 L HA 0.186 4.526 4.340 0.000 0.000 0.269 21 L C 0.362 177.343 176.870 0.186 0.000 1.133 21 L CA -0.390 54.491 54.840 0.068 0.000 0.812 21 L CB 0.604 42.541 42.059 -0.203 0.000 1.125 21 L HN 0.687 nan 8.230 nan 0.000 0.452 22 D N 1.468 121.950 120.400 0.137 0.000 2.374 22 D HA 0.008 4.648 4.640 0.000 0.000 0.240 22 D C 1.078 177.422 176.300 0.073 0.000 1.229 22 D CA -0.015 54.069 54.000 0.140 0.000 0.895 22 D CB 0.536 41.404 40.800 0.113 0.000 1.046 22 D HN 0.499 nan 8.370 nan 0.000 0.498 23 H N 1.813 120.866 119.070 -0.028 0.000 2.456 23 H HA -0.076 4.480 4.556 0.000 0.000 0.296 23 H C 1.621 176.893 175.328 -0.093 0.000 1.079 23 H CA 0.688 56.688 56.048 -0.081 0.000 1.322 23 H CB 0.603 30.311 29.762 -0.090 0.000 1.388 23 H HN 0.341 nan 8.280 nan 0.000 0.538 24 S N -0.037 115.679 115.700 0.026 0.000 2.368 24 S HA -0.138 4.332 4.470 0.000 0.000 0.224 24 S C 2.355 176.907 174.600 -0.080 0.000 1.029 24 S CA 0.982 59.155 58.200 -0.046 0.000 0.988 24 S CB -0.103 63.071 63.200 -0.043 0.000 0.838 24 S HN 0.320 nan 8.310 nan 0.000 0.462 25 S N 0.754 116.429 115.700 -0.041 0.000 2.402 25 S HA -0.045 4.425 4.470 0.000 0.000 0.229 25 S C 1.836 176.431 174.600 -0.009 0.000 1.021 25 S CA 0.844 59.027 58.200 -0.029 0.000 0.974 25 S CB -0.242 62.986 63.200 0.047 0.000 0.800 25 S HN 0.309 nan 8.310 nan 0.000 0.484 26 V N 1.820 121.709 119.914 -0.042 0.000 2.453 26 V HA -0.055 4.065 4.120 0.000 0.000 0.247 26 V C 2.555 178.655 176.094 0.010 0.000 1.048 26 V CA 1.905 64.196 62.300 -0.015 0.000 1.049 26 V CB -0.680 30.983 31.823 -0.267 0.000 0.672 26 V HN 0.451 nan 8.190 nan 0.000 0.457 27 R N 0.121 120.578 120.500 -0.072 0.000 2.066 27 R HA -0.127 4.213 4.340 0.000 0.000 0.232 27 R C 2.566 178.870 176.300 0.006 0.000 1.131 27 R CA 1.472 57.542 56.100 -0.050 0.000 0.955 27 R CB -0.190 30.005 30.300 -0.174 0.000 0.851 27 R HN 0.374 nan 8.270 nan 0.000 0.432 28 R N -0.495 119.950 120.500 -0.092 0.000 2.083 28 R HA -0.098 4.242 4.340 0.000 0.000 0.237 28 R C 2.355 178.665 176.300 0.017 0.000 1.137 28 R CA 1.483 57.493 56.100 -0.151 0.000 0.951 28 R CB -0.627 29.341 30.300 -0.553 0.000 0.851 28 R HN 0.436 nan 8.270 nan 0.000 0.434 29 G N 0.676 109.487 108.800 0.018 0.000 2.469 29 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 29 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 29 G C 1.230 175.919 174.900 -0.352 0.000 1.150 29 G CA 0.640 45.761 45.100 0.035 0.000 0.763 29 G HN 0.327 nan 8.290 nan 0.000 0.561 30 F N 1.144 120.664 119.950 -0.717 0.000 2.161 30 F HA -0.095 4.432 4.527 0.000 0.000 0.300 30 F C 2.684 178.234 175.800 -0.417 0.000 1.089 30 F CA 2.102 59.477 58.000 -1.042 0.000 1.282 30 F CB -0.321 38.379 39.000 -0.501 0.000 1.010 30 F HN 0.272 nan 8.300 nan 0.000 0.485 31 Q N -0.015 119.594 119.800 -0.318 0.000 2.050 31 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 31 Q C 2.212 178.029 176.000 -0.305 0.000 0.980 31 Q CA 2.202 57.837 55.803 -0.280 0.000 0.840 31 Q CB -0.229 28.528 28.738 0.031 0.000 0.898 31 Q HN 0.379 nan 8.270 nan 0.000 0.424 32 V N 0.433 120.248 119.914 -0.165 0.000 2.392 32 V HA -0.270 3.850 4.120 0.000 0.000 0.249 32 V C 2.007 177.984 176.094 -0.194 0.000 1.059 32 V CA 2.026 64.244 62.300 -0.136 0.000 1.051 32 V CB -0.856 30.963 31.823 -0.007 0.000 0.658 32 V HN 0.487 nan 8.190 nan 0.000 0.455 33 Y N 1.504 121.589 120.300 -0.358 0.000 2.163 33 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 33 Y C 2.627 178.307 175.900 -0.368 0.000 1.136 33 Y CA 2.226 60.153 58.100 -0.289 0.000 1.147 33 Y CB -0.357 37.944 38.460 -0.266 0.000 0.987 33 Y HN 0.188 nan 8.280 nan 0.000 0.509 34 K N -0.054 119.818 120.400 -0.881 0.000 2.097 34 K HA -0.211 4.110 4.320 0.000 0.000 0.206 34 K C 1.813 178.074 176.600 -0.566 0.000 1.049 34 K CA 2.066 57.835 56.287 -0.863 0.000 0.933 34 K CB -0.159 31.776 32.500 -0.941 0.000 0.717 34 K HN 0.513 nan 8.250 nan 0.000 0.442 35 Q N -0.646 118.891 119.800 -0.438 0.000 2.408 35 Q HA 0.045 4.385 4.340 0.000 0.000 0.205 35 Q C 1.276 177.114 176.000 -0.270 0.000 0.919 35 Q CA 0.191 55.811 55.803 -0.305 0.000 0.932 35 Q CB 1.063 29.655 28.738 -0.242 0.000 1.058 35 Q HN 0.138 nan 8.270 nan 0.000 0.517 36 V N -1.606 118.136 119.914 -0.287 0.000 3.449 36 V HA -0.108 4.012 4.120 0.000 0.000 0.208 36 V C 1.856 177.846 176.094 -0.174 0.000 1.269 36 V CA 0.482 62.656 62.300 -0.211 0.000 1.301 36 V CB -0.138 31.574 31.823 -0.184 0.000 1.306 36 V HN 0.328 nan 8.190 nan 0.000 0.531 37 C N 1.762 120.979 119.300 -0.139 0.000 2.435 37 C HA -0.072 4.388 4.460 0.000 0.000 0.279 37 C C 3.040 177.987 174.990 -0.072 0.000 1.321 37 C CA 1.018 60.056 59.018 0.034 0.000 1.752 37 C CB -1.286 26.616 27.740 0.270 0.000 1.959 37 C HN 0.718 nan 8.230 nan 0.000 0.500 38 S N 1.926 117.310 115.700 -0.528 0.000 2.537 38 S HA 0.027 4.497 4.470 0.000 0.000 0.240 38 S C 1.676 176.118 174.600 -0.263 0.000 0.981 38 S CA 1.060 58.940 58.200 -0.534 0.000 0.948 38 S CB -0.432 62.199 63.200 -0.948 0.000 0.759 38 S HN 0.672 nan 8.310 nan 0.000 0.531 39 A N -0.064 122.624 122.820 -0.220 0.000 2.067 39 A HA 0.149 4.469 4.320 0.000 0.000 0.217 39 A C 1.954 179.418 177.584 -0.200 0.000 1.156 39 A CA 0.996 52.916 52.037 -0.195 0.000 0.683 39 A CB -0.693 18.221 19.000 -0.144 0.000 0.808 39 A HN 0.737 nan 8.150 nan 0.000 0.455 40 C N -2.166 117.055 119.300 -0.132 0.000 3.919 40 C HA 0.334 4.794 4.460 0.000 0.000 0.422 40 C C 0.318 175.265 174.990 -0.071 0.000 1.533 40 C CA -0.734 58.249 59.018 -0.057 0.000 2.014 40 C CB -0.624 27.044 27.740 -0.119 0.000 2.967 40 C HN 0.519 nan 8.230 nan 0.000 0.692 41 H N 2.066 121.218 119.070 0.137 0.000 2.459 41 H HA 0.466 5.022 4.556 0.000 0.000 0.332 41 H C 0.095 175.581 175.328 0.264 0.000 1.094 41 H CA 0.375 56.556 56.048 0.221 0.000 1.224 41 H CB 1.796 31.722 29.762 0.274 0.000 1.449 41 H HN 0.386 nan 8.280 nan 0.000 0.484 42 S N 2.125 118.043 115.700 0.363 0.000 2.693 42 S HA 0.462 4.932 4.470 0.000 0.000 0.276 42 S C 0.424 175.196 174.600 0.287 0.000 1.192 42 S CA -0.931 57.448 58.200 0.299 0.000 0.994 42 S CB 1.725 65.045 63.200 0.200 0.000 1.012 42 S HN 0.685 nan 8.310 nan 0.000 0.550 43 M N 1.477 121.227 119.600 0.250 0.000 3.600 43 M HA 0.298 4.778 4.480 0.000 0.000 0.397 43 M C -0.613 175.727 176.300 0.068 0.000 1.860 43 M CA -0.238 55.139 55.300 0.127 0.000 0.514 43 M CB 0.264 32.930 32.600 0.109 0.000 1.473 43 M HN 0.678 nan 8.290 nan 0.000 0.485 44 D N 0.861 121.262 120.400 0.002 0.000 2.220 44 D HA -0.208 4.432 4.640 0.000 0.000 0.198 44 D C 0.477 176.505 176.300 -0.452 0.000 1.001 44 D CA 1.981 55.835 54.000 -0.243 0.000 0.875 44 D CB -0.105 40.440 40.800 -0.425 0.000 0.921 44 D HN 0.631 nan 8.370 nan 0.000 0.454 45 Y N -0.354 119.857 120.300 -0.148 0.000 2.493 45 Y HA 0.233 4.783 4.550 0.000 0.000 0.275 45 Y C 0.319 176.152 175.900 -0.111 0.000 1.183 45 Y CA -0.264 57.741 58.100 -0.158 0.000 1.258 45 Y CB 0.532 38.852 38.460 -0.233 0.000 1.108 45 Y HN -0.289 nan 8.280 nan 0.000 0.521 46 V N 0.347 120.176 119.914 -0.142 0.000 2.540 46 V HA 0.820 4.940 4.120 0.000 0.000 0.302 46 V C -0.031 175.489 176.094 -0.957 0.000 1.035 46 V CA -1.287 60.704 62.300 -0.516 0.000 0.873 46 V CB 1.346 32.767 31.823 -0.672 0.000 0.992 46 V HN 0.148 nan 8.190 nan 0.000 0.428 47 A N 2.639 124.919 122.820 -0.899 0.000 2.330 47 A HA 0.814 5.134 4.320 0.000 0.000 0.329 47 A C 0.273 177.520 177.584 -0.561 0.000 1.135 47 A CA -0.510 50.951 52.037 -0.960 0.000 0.817 47 A CB 0.689 19.013 19.000 -1.128 0.000 1.269 47 A HN 0.675 nan 8.150 nan 0.000 0.469 48 F N 0.540 120.420 119.950 -0.117 0.000 2.202 48 F HA -0.230 4.297 4.527 0.000 0.000 0.301 48 F C 2.653 178.431 175.800 -0.037 0.000 1.082 48 F CA 2.148 60.195 58.000 0.078 0.000 1.313 48 F CB -0.157 38.907 39.000 0.106 0.000 1.024 48 F HN 0.773 nan 8.300 nan 0.000 0.495 49 R N 0.558 121.098 120.500 0.066 0.000 2.120 49 R HA -0.153 4.187 4.340 0.000 0.000 0.234 49 R C 1.587 177.906 176.300 0.032 0.000 1.123 49 R CA 1.701 57.818 56.100 0.028 0.000 0.975 49 R CB -0.971 29.318 30.300 -0.018 0.000 0.866 49 R HN 0.247 nan 8.270 nan 0.000 0.446 50 N N 1.206 119.913 118.700 0.010 0.000 2.348 50 N HA -0.115 4.625 4.740 0.000 0.000 0.185 50 N C 1.814 177.471 175.510 0.244 0.000 1.019 50 N CA 1.168 54.293 53.050 0.125 0.000 0.880 50 N CB -0.091 38.450 38.487 0.091 0.000 0.965 50 N HN 0.351 nan 8.380 nan 0.000 0.437 51 L N 0.922 122.217 121.223 0.120 0.000 2.109 51 L HA 0.041 4.381 4.340 0.000 0.000 0.207 51 L C 0.827 177.720 176.870 0.037 0.000 1.086 51 L CA 0.286 55.121 54.840 -0.008 0.000 0.760 51 L CB -0.301 41.618 42.059 -0.233 0.000 0.910 51 L HN 0.018 nan 8.230 nan 0.000 0.437 52 I N 1.100 121.705 120.570 0.058 0.000 2.821 52 I HA -0.100 4.070 4.170 0.000 0.000 0.294 52 I C 1.484 177.640 176.117 0.065 0.000 1.210 52 I CA 0.996 62.334 61.300 0.063 0.000 1.430 52 I CB -0.100 37.932 38.000 0.052 0.000 1.356 52 I HN 0.413 nan 8.210 nan 0.000 0.563 53 G N 3.843 112.674 108.800 0.051 0.000 2.184 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 53 G C 0.513 175.447 174.900 0.057 0.000 0.975 53 G CA 0.427 45.553 45.100 0.042 0.000 0.642 53 G HN 0.499 nan 8.290 nan 0.000 0.536 54 V N -0.455 119.498 119.914 0.065 0.000 2.950 54 V HA 0.224 4.344 4.120 0.000 0.000 0.231 54 V C 2.297 178.428 176.094 0.062 0.000 1.205 54 V CA 2.548 64.905 62.300 0.096 0.000 1.239 54 V CB 0.372 32.187 31.823 -0.014 0.000 1.050 54 V HN 0.763 nan 8.190 nan 0.000 0.498 55 T N -2.922 111.604 114.554 -0.047 0.000 2.980 55 T HA 0.311 4.661 4.350 0.000 0.000 0.252 55 T C 0.372 174.943 174.700 -0.214 0.000 0.962 55 T CA 0.131 62.169 62.100 -0.103 0.000 0.932 55 T CB 0.244 69.037 68.868 -0.126 0.000 1.188 55 T HN 0.453 nan 8.240 nan 0.000 0.500 56 H N 1.567 120.570 119.070 -0.110 0.000 2.894 56 H HA 0.664 5.220 4.556 0.000 0.000 0.368 56 H C 0.026 175.330 175.328 -0.040 0.000 1.181 56 H CA -0.497 55.507 56.048 -0.073 0.000 1.146 56 H CB 1.469 31.175 29.762 -0.093 0.000 1.839 56 H HN 0.245 nan 8.280 nan 0.000 0.557 57 T N -2.459 112.151 114.554 0.094 0.000 2.849 57 T HA 0.096 4.446 4.350 0.000 0.000 0.284 57 T C 1.263 176.001 174.700 0.063 0.000 1.004 57 T CA -0.575 61.557 62.100 0.052 0.000 1.021 57 T CB 1.211 70.096 68.868 0.029 0.000 1.013 57 T HN 0.819 nan 8.240 nan 0.000 0.527 58 E N 0.605 120.828 120.200 0.040 0.000 2.118 58 E HA -0.156 4.194 4.350 0.000 0.000 0.195 58 E C 2.222 178.838 176.600 0.027 0.000 0.992 58 E CA 1.251 57.671 56.400 0.033 0.000 0.804 58 E CB -0.608 29.106 29.700 0.023 0.000 0.741 58 E HN 0.793 nan 8.360 nan 0.000 0.458 59 A N 1.013 123.848 122.820 0.025 0.000 1.858 59 A HA -0.229 4.091 4.320 0.000 0.000 0.216 59 A C 1.975 179.574 177.584 0.025 0.000 1.190 59 A CA 1.699 53.747 52.037 0.018 0.000 0.617 59 A CB -0.594 18.415 19.000 0.016 0.000 0.827 59 A HN 0.345 nan 8.150 nan 0.000 0.443 60 E N -0.276 119.956 120.200 0.053 0.000 2.085 60 E HA -0.175 4.175 4.350 0.000 0.000 0.194 60 E C 2.306 178.937 176.600 0.052 0.000 0.994 60 E CA 1.114 57.566 56.400 0.087 0.000 0.801 60 E CB -0.315 29.492 29.700 0.178 0.000 0.743 60 E HN 0.622 nan 8.360 nan 0.000 0.453 61 A N 1.546 124.388 122.820 0.036 0.000 1.902 61 A HA -0.252 4.068 4.320 0.000 0.000 0.217 61 A C 2.061 179.624 177.584 -0.034 0.000 1.181 61 A CA 1.729 53.764 52.037 -0.004 0.000 0.623 61 A CB -0.410 18.606 19.000 0.027 0.000 0.818 61 A HN 0.091 nan 8.150 nan 0.000 0.443 62 K N -0.310 120.072 120.400 -0.030 0.000 2.026 62 K HA -0.111 4.209 4.320 0.000 0.000 0.208 62 K C 2.190 178.727 176.600 -0.106 0.000 1.048 62 K CA 1.274 57.523 56.287 -0.064 0.000 0.929 62 K CB -0.362 32.119 32.500 -0.032 0.000 0.713 62 K HN 0.360 nan 8.250 nan 0.000 0.439 63 A N 1.608 124.388 122.820 -0.065 0.000 1.865 63 A HA -0.172 4.148 4.320 0.000 0.000 0.217 63 A C 2.170 179.687 177.584 -0.112 0.000 1.191 63 A CA 1.582 53.581 52.037 -0.064 0.000 0.623 63 A CB -0.849 18.140 19.000 -0.017 0.000 0.826 63 A HN 0.348 nan 8.150 nan 0.000 0.444 64 L N -0.800 120.363 121.223 -0.101 0.000 2.021 64 L HA -0.308 4.032 4.340 0.000 0.000 0.215 64 L C 3.087 179.661 176.870 -0.494 0.000 1.074 64 L CA 1.453 56.219 54.840 -0.123 0.000 0.760 64 L CB -0.537 41.557 42.059 0.059 0.000 0.889 64 L HN 0.484 nan 8.230 nan 0.000 0.433 65 A N -0.497 121.826 122.820 -0.828 0.000 1.969 65 A HA -0.189 4.131 4.320 0.000 0.000 0.218 65 A C 2.077 179.358 177.584 -0.504 0.000 1.169 65 A CA 1.455 52.770 52.037 -1.203 0.000 0.635 65 A CB -0.382 18.104 19.000 -0.856 0.000 0.810 65 A HN 0.498 nan 8.150 nan 0.000 0.445 66 E N -0.159 119.869 120.200 -0.288 0.000 2.347 66 E HA -0.123 4.227 4.350 0.000 0.000 0.196 66 E C 1.473 178.005 176.600 -0.113 0.000 1.008 66 E CA 0.667 56.977 56.400 -0.151 0.000 0.852 66 E CB -0.091 29.550 29.700 -0.098 0.000 0.783 66 E HN 0.704 nan 8.360 nan 0.000 0.505 67 E N 0.490 120.610 120.200 -0.132 0.000 2.409 67 E HA -0.048 4.302 4.350 0.000 0.000 0.198 67 E C 0.077 176.645 176.600 -0.054 0.000 1.024 67 E CA 0.261 56.615 56.400 -0.076 0.000 0.861 67 E CB 0.437 30.099 29.700 -0.062 0.000 0.788 67 E HN -0.007 nan 8.360 nan 0.000 0.521 68 V N 1.643 121.517 119.914 -0.068 0.000 2.732 68 V HA 0.179 4.299 4.120 0.000 0.000 0.310 68 V C 0.057 176.151 176.094 0.000 0.000 1.053 68 V CA -0.766 61.530 62.300 -0.007 0.000 0.957 68 V CB 1.964 33.825 31.823 0.062 0.000 1.018 68 V HN -0.032 nan 8.190 nan 0.000 0.452 69 E N 2.465 122.676 120.200 0.019 0.000 2.166 69 E HA 0.557 4.907 4.350 0.000 0.000 0.275 69 E C -0.787 175.832 176.600 0.032 0.000 0.941 69 E CA -0.284 56.129 56.400 0.022 0.000 0.784 69 E CB 2.064 31.775 29.700 0.019 0.000 1.115 69 E HN 0.582 nan 8.360 nan 0.000 0.399 70 V N 0.120 120.050 119.914 0.028 0.000 2.864 70 V HA 0.476 4.596 4.120 0.000 0.000 0.314 70 V C -0.069 176.003 176.094 -0.037 0.000 1.073 70 V CA -1.172 61.139 62.300 0.019 0.000 0.956 70 V CB 1.870 33.718 31.823 0.042 0.000 1.023 70 V HN 0.574 nan 8.190 nan 0.000 0.435 71 Q N 1.556 121.317 119.800 -0.066 0.000 2.259 71 Q HA 0.413 4.753 4.340 0.000 0.000 0.249 71 Q C -1.010 174.837 176.000 -0.255 0.000 0.914 71 Q CA -0.181 55.529 55.803 -0.156 0.000 0.904 71 Q CB 1.317 29.990 28.738 -0.108 0.000 1.213 71 Q HN 0.981 nan 8.270 nan 0.000 0.428 72 D N 1.041 121.112 120.400 -0.549 0.000 2.798 72 D HA 0.683 5.323 4.640 0.000 0.000 0.308 72 D C -0.453 175.330 176.300 -0.863 0.000 1.187 72 D CA 0.611 54.220 54.000 -0.652 0.000 1.033 72 D CB 1.857 42.253 40.800 -0.673 0.000 1.445 72 D HN 0.803 nan 8.370 nan 0.000 0.550 73 G N 0.479 108.965 108.800 -0.523 0.000 2.466 73 G HA2 -0.026 3.934 3.960 0.000 0.000 0.316 73 G HA3 -0.026 3.934 3.960 0.000 0.000 0.316 73 G C -2.534 172.362 174.900 -0.007 0.000 1.270 73 G CA -0.393 44.654 45.100 -0.089 0.000 0.982 73 G HN 0.500 nan 8.290 nan 0.000 0.506 74 P HA 0.373 nan 4.420 nan 0.000 0.272 74 P C -0.393 177.031 177.300 0.207 0.000 1.230 74 P CA 0.478 63.646 63.100 0.113 0.000 0.788 74 P CB 0.825 32.566 31.700 0.069 0.000 0.949 75 D N 0.842 121.392 120.400 0.251 0.000 2.475 75 D HA 0.029 4.669 4.640 0.000 0.000 0.286 75 D C 0.898 177.247 176.300 0.082 0.000 1.205 75 D CA -0.095 54.011 54.000 0.176 0.000 1.092 75 D CB -0.365 40.492 40.800 0.095 0.000 1.147 75 D HN 0.169 nan 8.370 nan 0.000 0.575 76 E N -1.120 119.100 120.200 0.033 0.000 2.265 76 E HA -0.045 4.305 4.350 0.000 0.000 0.196 76 E C 0.838 177.453 176.600 0.024 0.000 0.996 76 E CA 0.828 57.240 56.400 0.020 0.000 0.832 76 E CB -0.246 29.453 29.700 -0.002 0.000 0.756 76 E HN 0.320 nan 8.360 nan 0.000 0.491 77 N N -0.579 118.140 118.700 0.032 0.000 2.236 77 N HA 0.103 4.843 4.740 0.000 0.000 0.196 77 N C 0.557 176.090 175.510 0.040 0.000 1.114 77 N CA 0.770 53.839 53.050 0.030 0.000 0.859 77 N CB 1.341 39.844 38.487 0.027 0.000 0.982 77 N HN 0.212 nan 8.380 nan 0.000 0.493 78 G N 1.148 109.980 108.800 0.053 0.000 2.149 78 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 78 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 78 G C -0.359 174.579 174.900 0.063 0.000 1.018 78 G CA -0.131 45.001 45.100 0.053 0.000 0.728 78 G HN 0.177 nan 8.290 nan 0.000 0.508 79 E N -0.415 119.840 120.200 0.092 0.000 2.202 79 E HA 0.590 4.940 4.350 0.000 0.000 0.272 79 E C 0.626 177.320 176.600 0.156 0.000 0.951 79 E CA -0.708 55.756 56.400 0.106 0.000 0.813 79 E CB 1.613 31.377 29.700 0.107 0.000 1.151 79 E HN 0.316 nan 8.360 nan 0.000 0.398 80 L N 3.355 124.634 121.223 0.093 0.000 2.334 80 L HA 0.437 4.777 4.340 0.000 0.000 0.277 80 L C -0.094 176.825 176.870 0.083 0.000 1.075 80 L CA -0.610 54.238 54.840 0.014 0.000 0.804 80 L CB 0.174 42.206 42.059 -0.044 0.000 1.174 80 L HN 0.455 nan 8.230 nan 0.000 0.438 81 F N 0.694 120.652 119.950 0.013 0.000 2.650 81 F HA 0.729 5.256 4.527 0.000 0.000 0.320 81 F C -0.748 175.061 175.800 0.014 0.000 1.091 81 F CA -1.353 56.654 58.000 0.012 0.000 0.962 81 F CB 1.155 40.161 39.000 0.010 0.000 1.363 81 F HN 0.096 nan 8.300 nan 0.000 0.482 82 M N 1.843 121.570 119.600 0.210 0.000 2.528 82 M HA 0.622 5.102 4.480 0.000 0.000 0.318 82 M C -0.493 175.954 176.300 0.245 0.000 1.195 82 M CA -0.444 54.921 55.300 0.109 0.000 1.000 82 M CB 1.989 34.638 32.600 0.081 0.000 1.615 82 M HN 0.981 nan 8.290 nan 0.000 0.469 83 R N 0.569 121.150 120.500 0.135 0.000 2.716 83 R HA 0.694 5.034 4.340 0.000 0.000 0.271 83 R C -3.202 173.140 176.300 0.071 0.000 1.028 83 R CA -1.483 54.707 56.100 0.150 0.000 0.883 83 R CB 1.260 31.694 30.300 0.224 0.000 1.250 83 R HN 0.304 nan 8.270 nan 0.000 0.465 84 P HA 0.109 nan 4.420 nan 0.000 0.274 84 P C -0.056 177.245 177.300 0.001 0.000 1.231 84 P CA 0.049 63.156 63.100 0.012 0.000 0.790 84 P CB 0.882 32.583 31.700 0.001 0.000 0.951 85 G N 2.136 110.913 108.800 -0.038 0.000 2.636 85 G HA2 0.282 4.242 3.960 0.000 0.000 0.246 85 G HA3 0.282 4.242 3.960 0.000 0.000 0.246 85 G C -0.503 174.355 174.900 -0.070 0.000 1.216 85 G CA -0.452 44.617 45.100 -0.051 0.000 0.854 85 G HN 0.442 nan 8.290 nan 0.000 0.572 86 K N -0.038 120.345 120.400 -0.029 0.000 2.385 86 K HA 0.276 4.596 4.320 0.000 0.000 0.248 86 K C 1.460 178.069 176.600 0.014 0.000 0.955 86 K CA -0.807 55.471 56.287 -0.015 0.000 0.816 86 K CB 2.602 35.116 32.500 0.022 0.000 1.250 86 K HN 0.468 nan 8.250 nan 0.000 0.434 87 I N -1.340 119.238 120.570 0.013 0.000 2.657 87 I HA -0.240 3.930 4.170 0.000 0.000 0.261 87 I C 1.604 177.763 176.117 0.069 0.000 1.212 87 I CA 1.571 62.919 61.300 0.080 0.000 1.453 87 I CB -0.375 37.654 38.000 0.049 0.000 1.092 87 I HN 0.461 nan 8.210 nan 0.000 0.452 88 S N -0.607 115.109 115.700 0.028 0.000 2.562 88 S HA 0.062 4.532 4.470 0.000 0.000 0.221 88 S C 0.548 175.116 174.600 -0.053 0.000 0.975 88 S CA -0.294 57.889 58.200 -0.028 0.000 0.918 88 S CB -0.567 62.639 63.200 0.009 0.000 0.772 88 S HN 0.394 nan 8.310 nan 0.000 0.531 89 D N 1.226 121.668 120.400 0.069 0.000 2.339 89 D HA 0.312 4.952 4.640 0.000 0.000 0.245 89 D C -0.573 175.755 176.300 0.048 0.000 1.115 89 D CA -0.006 54.084 54.000 0.151 0.000 0.917 89 D CB 0.488 41.445 40.800 0.262 0.000 1.192 89 D HN 0.252 nan 8.370 nan 0.000 0.428 90 Y N 0.293 120.643 120.300 0.082 0.000 2.374 90 Y HA 0.193 4.743 4.550 0.000 0.000 0.322 90 Y C 0.798 176.736 175.900 0.064 0.000 1.275 90 Y CA -0.800 57.249 58.100 -0.085 0.000 1.307 90 Y CB 0.453 38.827 38.460 -0.144 0.000 1.282 90 Y HN 0.177 nan 8.280 nan 0.000 0.509 91 F N 2.317 122.244 119.950 -0.038 0.000 2.629 91 F HA 0.087 4.614 4.527 0.000 0.000 0.377 91 F C -1.783 174.092 175.800 0.124 0.000 1.101 91 F CA -2.889 55.100 58.000 -0.020 0.000 1.301 91 F CB -0.885 38.140 39.000 0.042 0.000 1.062 91 F HN 0.220 nan 8.300 nan 0.000 0.583 92 P HA 0.072 nan 4.420 nan 0.000 0.268 92 P C -0.668 176.718 177.300 0.143 0.000 1.204 92 P CA -0.189 63.034 63.100 0.205 0.000 0.768 92 P CB 0.414 32.212 31.700 0.163 0.000 0.842 93 K N 4.483 124.937 120.400 0.090 0.000 2.249 93 K HA 0.180 4.500 4.320 0.000 0.000 0.280 93 K C -1.633 174.937 176.600 -0.050 0.000 1.033 93 K CA -1.285 55.035 56.287 0.055 0.000 0.946 93 K CB 0.178 32.714 32.500 0.060 0.000 1.005 93 K HN 0.308 nan 8.250 nan 0.000 0.469 94 P HA -0.056 nan 4.420 nan 0.000 0.225 94 P C -0.902 175.975 177.300 -0.705 0.000 1.156 94 P CA 0.980 63.763 63.100 -0.527 0.000 0.787 94 P CB 0.250 31.477 31.700 -0.788 0.000 0.802 95 Y N -3.294 117.021 120.300 0.025 0.000 2.553 95 Y HA 0.350 4.900 4.550 0.000 0.000 0.347 95 Y C -1.725 174.187 175.900 0.020 0.000 1.019 95 Y CA -2.506 55.604 58.100 0.017 0.000 1.032 95 Y CB 0.352 38.818 38.460 0.011 0.000 1.284 95 Y HN -0.305 nan 8.280 nan 0.000 0.466 96 P HA -0.074 nan 4.420 nan 0.000 0.218 96 P C -0.954 176.396 177.300 0.084 0.000 1.149 96 P CA 1.387 64.544 63.100 0.094 0.000 0.817 96 P CB 0.238 31.981 31.700 0.072 0.000 0.785 97 N N -4.955 113.804 118.700 0.098 0.000 2.961 97 N HA 0.171 4.911 4.740 0.000 0.000 0.245 97 N C -2.657 172.884 175.510 0.051 0.000 1.404 97 N CA -1.786 51.303 53.050 0.064 0.000 0.880 97 N CB 0.011 38.521 38.487 0.038 0.000 1.461 97 N HN -0.319 nan 8.380 nan 0.000 0.510 98 P HA -0.178 nan 4.420 nan 0.000 0.218 98 P C 0.370 177.643 177.300 -0.044 0.000 1.148 98 P CA 1.469 64.570 63.100 0.003 0.000 0.822 98 P CB 0.345 32.058 31.700 0.021 0.000 0.784 99 E N 0.801 120.986 120.200 -0.025 0.000 2.038 99 E HA -0.144 4.206 4.350 0.000 0.000 0.195 99 E C 2.404 178.961 176.600 -0.072 0.000 1.000 99 E CA 1.858 58.236 56.400 -0.036 0.000 0.803 99 E CB -1.409 28.282 29.700 -0.014 0.000 0.750 99 E HN 0.222 nan 8.360 nan 0.000 0.448 100 A N 0.953 123.737 122.820 -0.059 0.000 1.908 100 A HA -0.143 4.177 4.320 0.000 0.000 0.218 100 A C 2.366 179.769 177.584 -0.302 0.000 1.181 100 A CA 2.148 54.136 52.037 -0.081 0.000 0.627 100 A CB -0.973 18.045 19.000 0.030 0.000 0.818 100 A HN 0.286 nan 8.150 nan 0.000 0.445 101 A N -0.103 122.441 122.820 -0.460 0.000 1.851 101 A HA -0.209 4.111 4.320 0.000 0.000 0.216 101 A C 2.259 179.492 177.584 -0.585 0.000 1.195 101 A CA 1.717 53.149 52.037 -1.008 0.000 0.622 101 A CB -0.560 18.130 19.000 -0.517 0.000 0.831 101 A HN 0.555 nan 8.150 nan 0.000 0.444 102 R N -0.662 119.669 120.500 -0.283 0.000 2.083 102 R HA -0.121 4.219 4.340 0.000 0.000 0.237 102 R C 2.462 178.672 176.300 -0.149 0.000 1.137 102 R CA 1.264 57.266 56.100 -0.163 0.000 0.951 102 R CB -0.580 29.669 30.300 -0.085 0.000 0.851 102 R HN 0.525 nan 8.270 nan 0.000 0.434 103 A N 1.052 123.785 122.820 -0.145 0.000 2.032 103 A HA -0.143 4.177 4.320 0.000 0.000 0.221 103 A C 2.066 179.591 177.584 -0.098 0.000 1.165 103 A CA 1.870 53.849 52.037 -0.097 0.000 0.645 103 A CB -0.394 18.561 19.000 -0.075 0.000 0.807 103 A HN 0.424 nan 8.150 nan 0.000 0.453 104 A N -1.531 121.186 122.820 -0.173 0.000 2.345 104 A HA 0.258 4.578 4.320 0.000 0.000 0.225 104 A C 0.726 178.255 177.584 -0.090 0.000 1.243 104 A CA -0.012 51.959 52.037 -0.109 0.000 0.875 104 A CB -0.009 18.938 19.000 -0.087 0.000 0.929 104 A HN 0.434 nan 8.150 nan 0.000 0.502 105 N N 1.137 119.771 118.700 -0.109 0.000 2.547 105 N HA 0.045 4.785 4.740 0.000 0.000 0.285 105 N C -0.867 174.623 175.510 -0.033 0.000 1.600 105 N CA -0.255 52.756 53.050 -0.065 0.000 0.872 105 N CB 0.387 38.819 38.487 -0.093 0.000 1.412 105 N HN 0.283 nan 8.380 nan 0.000 0.489 106 N N 0.731 119.417 118.700 -0.023 0.000 2.735 106 N HA -0.200 4.540 4.740 0.000 0.000 0.248 106 N C 0.984 176.491 175.510 -0.005 0.000 1.083 106 N CA 1.249 54.297 53.050 -0.004 0.000 0.703 106 N CB -1.373 37.124 38.487 0.018 0.000 1.005 106 N HN 0.649 nan 8.380 nan 0.000 0.550 107 G N -1.977 106.809 108.800 -0.024 0.000 2.184 107 G HA2 -0.195 3.765 3.960 0.000 0.000 0.264 107 G HA3 -0.195 3.765 3.960 0.000 0.000 0.264 107 G C 0.251 175.147 174.900 -0.008 0.000 0.975 107 G CA 1.012 46.102 45.100 -0.017 0.000 0.642 107 G HN 1.187 nan 8.290 nan 0.000 0.536 108 A N -0.378 122.436 122.820 -0.010 0.000 2.304 108 A HA 0.790 5.110 4.320 0.000 0.000 0.301 108 A C -0.134 177.441 177.584 -0.016 0.000 1.132 108 A CA -0.243 51.799 52.037 0.008 0.000 0.819 108 A CB 1.237 20.247 19.000 0.017 0.000 1.094 108 A HN 1.372 nan 8.150 nan 0.000 0.492 109 L N 4.426 125.661 121.223 0.019 0.000 2.295 109 L HA 0.485 4.825 4.340 0.000 0.000 0.281 109 L C -2.204 174.708 176.870 0.071 0.000 1.018 109 L CA -2.135 52.716 54.840 0.017 0.000 0.841 109 L CB 1.156 43.236 42.059 0.035 0.000 1.218 109 L HN 0.462 nan 8.230 nan 0.000 0.424 110 P HA 0.237 nan 4.420 nan 0.000 0.270 110 P C -2.672 174.792 177.300 0.273 0.000 1.242 110 P CA -1.059 62.109 63.100 0.113 0.000 0.768 110 P CB 0.103 31.659 31.700 -0.240 0.000 0.820 111 P HA -0.002 nan 4.420 nan 0.000 0.269 111 P C -0.001 177.485 177.300 0.310 0.000 1.209 111 P CA 0.088 63.349 63.100 0.268 0.000 0.776 111 P CB 0.940 32.765 31.700 0.209 0.000 0.876 112 D N 1.849 122.385 120.400 0.227 0.000 2.443 112 D HA -0.006 4.634 4.640 0.000 0.000 0.239 112 D C 0.816 177.191 176.300 0.125 0.000 1.136 112 D CA 0.014 54.137 54.000 0.205 0.000 0.879 112 D CB 0.704 41.618 40.800 0.190 0.000 1.195 112 D HN 0.305 nan 8.370 nan 0.000 0.443 113 L N 2.844 124.105 121.223 0.064 0.000 2.607 113 L HA -0.020 4.320 4.340 0.000 0.000 0.228 113 L C 2.402 179.194 176.870 -0.130 0.000 1.123 113 L CA -0.220 54.588 54.840 -0.052 0.000 0.890 113 L CB -0.030 41.964 42.059 -0.108 0.000 1.103 113 L HN 0.322 nan 8.230 nan 0.000 0.468 114 S N -0.061 115.559 115.700 -0.132 0.000 2.380 114 S HA -0.199 4.271 4.470 0.000 0.000 0.229 114 S C 1.146 175.394 174.600 -0.586 0.000 1.043 114 S CA 1.752 59.734 58.200 -0.364 0.000 1.038 114 S CB -0.207 62.824 63.200 -0.281 0.000 0.872 114 S HN 0.495 nan 8.310 nan 0.000 0.456 115 Y N -0.913 119.303 120.300 -0.140 0.000 2.682 115 Y HA 0.401 4.951 4.550 0.000 0.000 0.251 115 Y C 1.304 177.132 175.900 -0.120 0.000 1.172 115 Y CA -0.687 57.313 58.100 -0.167 0.000 1.186 115 Y CB 0.112 38.457 38.460 -0.192 0.000 1.216 115 Y HN 0.092 nan 8.280 nan 0.000 0.540 116 I N 0.626 121.198 120.570 0.003 0.000 2.248 116 I HA -0.252 3.918 4.170 0.000 0.000 0.248 116 I C 2.283 178.409 176.117 0.015 0.000 1.107 116 I CA 1.660 62.971 61.300 0.018 0.000 1.373 116 I CB -0.239 37.762 38.000 0.002 0.000 1.055 116 I HN 0.197 nan 8.210 nan 0.000 0.418 117 V N -1.649 118.249 119.914 -0.027 0.000 3.141 117 V HA -0.034 4.086 4.120 0.000 0.000 0.265 117 V C 1.743 177.815 176.094 -0.037 0.000 1.126 117 V CA 1.723 64.005 62.300 -0.030 0.000 1.141 117 V CB -1.050 30.717 31.823 -0.093 0.000 0.743 117 V HN 0.381 nan 8.190 nan 0.000 0.492 118 N N 0.764 119.445 118.700 -0.031 0.000 2.282 118 N HA 0.345 5.085 4.740 0.000 0.000 0.185 118 N C 1.447 176.900 175.510 -0.095 0.000 1.099 118 N CA 1.037 54.052 53.050 -0.058 0.000 0.878 118 N CB 0.627 39.093 38.487 -0.035 0.000 0.993 118 N HN 0.600 nan 8.380 nan 0.000 0.481 119 A N 0.056 122.839 122.820 -0.062 0.000 2.345 119 A HA 0.262 4.582 4.320 0.000 0.000 0.225 119 A C 0.268 177.786 177.584 -0.109 0.000 1.243 119 A CA 0.175 52.160 52.037 -0.086 0.000 0.875 119 A CB 0.294 19.278 19.000 -0.027 0.000 0.929 119 A HN -0.112 nan 8.150 nan 0.000 0.502 120 R N 0.095 120.525 120.500 -0.118 0.000 2.575 120 R HA 0.320 4.660 4.340 0.000 0.000 0.293 120 R C -1.536 174.648 176.300 -0.194 0.000 0.983 120 R CA -0.627 55.381 56.100 -0.153 0.000 0.887 120 R CB 0.609 30.888 30.300 -0.035 0.000 1.184 120 R HN 0.454 nan 8.270 nan 0.000 0.445 121 H N 0.059 119.007 119.070 -0.204 0.000 2.964 121 H HA 0.225 4.781 4.556 0.000 0.000 0.328 121 H C 1.439 176.687 175.328 -0.132 0.000 1.030 121 H CA 2.219 58.167 56.048 -0.165 0.000 1.445 121 H CB 0.637 30.276 29.762 -0.206 0.000 1.449 121 H HN 0.949 nan 8.280 nan 0.000 0.581 122 G N 1.716 110.564 108.800 0.080 0.000 2.238 122 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 122 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 122 G C 0.991 175.987 174.900 0.160 0.000 0.996 122 G CA 0.192 45.378 45.100 0.144 0.000 0.632 122 G HN 1.292 nan 8.290 nan 0.000 0.503 123 G N 1.310 110.173 108.800 0.104 0.000 2.614 123 G HA2 -0.231 3.729 3.960 0.000 0.000 0.303 123 G HA3 -0.231 3.729 3.960 0.000 0.000 0.303 123 G C 1.231 176.178 174.900 0.079 0.000 1.270 123 G CA 1.861 46.995 45.100 0.057 0.000 0.988 123 G HN 1.643 nan 8.290 nan 0.000 0.551 124 E N 0.563 120.705 120.200 -0.098 0.000 2.160 124 E HA -0.160 4.190 4.350 0.000 0.000 0.195 124 E C 1.745 178.443 176.600 0.163 0.000 0.991 124 E CA 1.949 58.232 56.400 -0.194 0.000 0.810 124 E CB -0.495 28.655 29.700 -0.917 0.000 0.742 124 E HN 0.564 nan 8.360 nan 0.000 0.466 125 D N 0.488 121.079 120.400 0.318 0.000 2.123 125 D HA -0.176 4.464 4.640 0.000 0.000 0.196 125 D C 1.790 178.337 176.300 0.410 0.000 0.992 125 D CA 1.243 55.583 54.000 0.567 0.000 0.833 125 D CB -0.492 40.617 40.800 0.516 0.000 0.954 125 D HN 0.342 nan 8.370 nan 0.000 0.455 126 Y N 1.200 121.612 120.300 0.186 0.000 2.220 126 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 126 Y C 2.115 178.068 175.900 0.087 0.000 1.129 126 Y CA 0.924 59.092 58.100 0.115 0.000 1.161 126 Y CB -0.350 38.175 38.460 0.109 0.000 0.997 126 Y HN -0.207 nan 8.280 nan 0.000 0.522 127 V N 0.209 120.103 119.914 -0.034 0.000 2.407 127 V HA -0.269 3.851 4.120 0.000 0.000 0.248 127 V C 2.188 178.221 176.094 -0.102 0.000 1.055 127 V CA 2.062 64.268 62.300 -0.157 0.000 1.049 127 V CB -1.071 30.758 31.823 0.010 0.000 0.662 127 V HN 0.488 nan 8.190 nan 0.000 0.455 128 F N 1.244 121.144 119.950 -0.084 0.000 2.075 128 F HA -0.178 4.349 4.527 0.000 0.000 0.297 128 F C 2.669 178.338 175.800 -0.219 0.000 1.113 128 F CA 1.987 59.919 58.000 -0.115 0.000 1.218 128 F CB -0.379 38.527 39.000 -0.156 0.000 0.984 128 F HN 0.045 nan 8.300 nan 0.000 0.472 129 S N 0.614 116.242 115.700 -0.119 0.000 2.387 129 S HA -0.224 4.246 4.470 0.000 0.000 0.230 129 S C 1.897 176.193 174.600 -0.507 0.000 1.035 129 S CA 1.521 59.453 58.200 -0.447 0.000 1.014 129 S CB -0.690 61.964 63.200 -0.910 0.000 0.836 129 S HN 0.406 nan 8.310 nan 0.000 0.466 130 L N 1.478 122.422 121.223 -0.465 0.000 2.027 130 L HA 0.036 4.376 4.340 0.000 0.000 0.206 130 L C 2.000 178.736 176.870 -0.222 0.000 1.074 130 L CA 1.523 56.153 54.840 -0.351 0.000 0.745 130 L CB -0.438 41.314 42.059 -0.513 0.000 0.898 130 L HN 0.268 nan 8.230 nan 0.000 0.433 131 L N -0.801 120.303 121.223 -0.198 0.000 2.083 131 L HA -0.176 4.164 4.340 0.000 0.000 0.209 131 L C 1.995 178.837 176.870 -0.046 0.000 1.083 131 L CA 1.800 56.598 54.840 -0.070 0.000 0.752 131 L CB -0.983 40.984 42.059 -0.153 0.000 0.899 131 L HN 0.529 nan 8.230 nan 0.000 0.433 132 T N -4.286 110.125 114.554 -0.240 0.000 3.186 132 T HA 0.184 4.534 4.350 0.000 0.000 0.257 132 T C 1.131 175.844 174.700 0.021 0.000 1.029 132 T CA 0.299 62.299 62.100 -0.166 0.000 0.916 132 T CB 0.355 68.969 68.868 -0.423 0.000 1.041 132 T HN 0.275 nan 8.240 nan 0.000 0.562 133 G N -0.050 108.799 108.800 0.082 0.000 3.651 133 G HA2 0.338 4.298 3.960 0.000 0.000 0.279 133 G HA3 0.338 4.298 3.960 0.000 0.000 0.279 133 G C -0.354 174.646 174.900 0.167 0.000 1.024 133 G CA -0.570 44.648 45.100 0.196 0.000 0.813 133 G HN 0.462 nan 8.290 nan 0.000 0.518 134 Y N 0.481 120.841 120.300 0.099 0.000 2.457 134 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 134 Y C 1.202 177.193 175.900 0.152 0.000 1.240 134 Y CA -0.415 57.752 58.100 0.113 0.000 1.437 134 Y CB 0.735 39.246 38.460 0.085 0.000 1.328 134 Y HN 0.374 nan 8.280 nan 0.000 0.588 135 C N -0.995 118.534 119.300 0.382 0.000 3.216 135 C HA 0.335 4.795 4.460 0.000 0.000 0.346 135 C C -1.489 173.694 174.990 0.322 0.000 1.384 135 C CA -1.468 57.730 59.018 0.299 0.000 1.208 135 C CB 0.935 28.821 27.740 0.244 0.000 1.483 135 C HN 0.711 nan 8.230 nan 0.000 0.453 136 D N 3.139 123.627 120.400 0.146 0.000 2.382 136 D HA 0.401 5.041 4.640 0.000 0.000 0.245 136 D C -2.017 174.140 176.300 -0.239 0.000 1.120 136 D CA -0.015 53.997 54.000 0.021 0.000 0.890 136 D CB 0.973 41.767 40.800 -0.009 0.000 1.201 136 D HN 0.592 nan 8.370 nan 0.000 0.433 137 P HA 0.126 nan 4.420 nan 0.000 0.269 137 P C -2.356 174.645 177.300 -0.499 0.000 1.209 137 P CA -0.929 61.578 63.100 -0.987 0.000 0.776 137 P CB -0.103 31.238 31.700 -0.599 0.000 0.876 138 P HA 0.132 nan 4.420 nan 0.000 0.274 138 P C -0.368 176.846 177.300 -0.144 0.000 1.246 138 P CA -0.328 62.647 63.100 -0.208 0.000 0.795 138 P CB 0.425 32.038 31.700 -0.144 0.000 1.006 139 A N 0.766 123.533 122.820 -0.088 0.000 2.584 139 A HA 0.356 4.676 4.320 0.000 0.000 0.239 139 A C 1.464 179.018 177.584 -0.050 0.000 1.043 139 A CA 0.932 52.932 52.037 -0.061 0.000 0.756 139 A CB -1.571 17.404 19.000 -0.041 0.000 0.963 139 A HN 0.979 nan 8.150 nan 0.000 0.511 140 G N 0.728 109.503 108.800 -0.042 0.000 2.175 140 G HA2 -0.116 3.844 3.960 0.000 0.000 0.244 140 G HA3 -0.116 3.844 3.960 0.000 0.000 0.244 140 G C 0.095 174.982 174.900 -0.023 0.000 0.982 140 G CA 0.117 45.201 45.100 -0.026 0.000 0.641 140 G HN 1.543 nan 8.290 nan 0.000 0.527 141 V N 1.302 121.191 119.914 -0.042 0.000 2.495 141 V HA 0.715 4.835 4.120 0.000 0.000 0.298 141 V C 0.339 176.417 176.094 -0.026 0.000 1.031 141 V CA -0.274 62.010 62.300 -0.027 0.000 0.871 141 V CB 1.864 33.657 31.823 -0.050 0.000 0.988 141 V HN 1.164 nan 8.190 nan 0.000 0.432 142 V N 3.435 123.355 119.914 0.011 0.000 2.483 142 V HA 0.687 4.807 4.120 0.000 0.000 0.297 142 V C -0.430 175.694 176.094 0.051 0.000 1.027 142 V CA -0.708 61.602 62.300 0.016 0.000 0.855 142 V CB 1.465 33.294 31.823 0.009 0.000 0.995 142 V HN 0.455 nan 8.190 nan 0.000 0.424 143 V N 6.175 126.128 119.914 0.065 0.000 2.583 143 V HA 0.408 4.528 4.120 0.000 0.000 0.287 143 V C 0.983 177.106 176.094 0.049 0.000 1.051 143 V CA -0.383 61.973 62.300 0.093 0.000 1.010 143 V CB 1.111 33.010 31.823 0.128 0.000 0.988 143 V HN 1.188 nan 8.190 nan 0.000 0.478 144 R N 3.398 123.930 120.500 0.053 0.000 2.679 144 R HA 0.269 4.609 4.340 0.000 0.000 0.269 144 R C 0.223 176.532 176.300 0.014 0.000 1.076 144 R CA -0.540 55.580 56.100 0.032 0.000 1.160 144 R CB 0.794 31.118 30.300 0.040 0.000 1.054 144 R HN 0.785 nan 8.270 nan 0.000 0.507 145 E N 0.620 120.822 120.200 0.003 0.000 2.480 145 E HA 0.075 4.425 4.350 0.000 0.000 0.258 145 E C 0.390 176.988 176.600 -0.004 0.000 0.984 145 E CA 1.186 57.578 56.400 -0.014 0.000 0.930 145 E CB 0.138 29.833 29.700 -0.009 0.000 0.936 145 E HN 0.853 nan 8.360 nan 0.000 0.466 146 G N 3.787 112.572 108.800 -0.024 0.000 2.307 146 G HA2 -0.227 3.733 3.960 0.000 0.000 0.210 146 G HA3 -0.227 3.733 3.960 0.000 0.000 0.210 146 G C 0.079 175.025 174.900 0.077 0.000 1.005 146 G CA 0.020 45.136 45.100 0.025 0.000 0.634 146 G HN 0.470 nan 8.290 nan 0.000 0.496 147 L N 1.203 122.453 121.223 0.045 0.000 2.387 147 L HA 0.695 5.035 4.340 0.000 0.000 0.266 147 L C 0.455 177.352 176.870 0.044 0.000 1.059 147 L CA -1.141 53.780 54.840 0.136 0.000 0.801 147 L CB 1.248 43.372 42.059 0.109 0.000 1.223 147 L HN 0.184 nan 8.230 nan 0.000 0.456 148 H N -0.516 118.611 119.070 0.095 0.000 2.747 148 H HA 0.223 4.779 4.556 0.000 0.000 0.371 148 H C -1.504 173.931 175.328 0.179 0.000 1.161 148 H CA -0.646 55.504 56.048 0.169 0.000 1.167 148 H CB 2.527 32.429 29.762 0.234 0.000 1.732 148 H HN 0.408 nan 8.280 nan 0.000 0.544 149 Y N 2.494 122.934 120.300 0.234 0.000 2.335 149 Y HA 0.113 4.663 4.550 0.000 0.000 0.331 149 Y C -0.168 175.805 175.900 0.122 0.000 1.094 149 Y CA -0.010 58.181 58.100 0.152 0.000 1.253 149 Y CB 0.458 38.983 38.460 0.107 0.000 1.203 149 Y HN 0.549 nan 8.280 nan 0.000 0.508 150 N N 8.131 126.350 118.700 -0.800 0.000 2.572 150 N HA 0.181 4.921 4.740 0.000 0.000 0.287 150 N C -2.557 172.574 175.510 -0.631 0.000 1.136 150 N CA -1.555 51.133 53.050 -0.603 0.000 0.900 150 N CB 2.322 40.436 38.487 -0.621 0.000 1.484 150 N HN 0.337 nan 8.380 nan 0.000 0.526 151 P HA -0.096 nan 4.420 nan 0.000 0.222 151 P C 0.761 177.907 177.300 -0.256 0.000 1.147 151 P CA 1.048 63.939 63.100 -0.348 0.000 0.790 151 P CB 0.239 31.814 31.700 -0.209 0.000 0.780 152 Y N -1.400 118.898 120.300 -0.004 0.000 2.475 152 Y HA 0.125 4.675 4.550 0.000 0.000 0.289 152 Y C 1.442 177.517 175.900 0.292 0.000 1.121 152 Y CA 0.028 58.214 58.100 0.144 0.000 1.257 152 Y CB -0.754 37.766 38.460 0.100 0.000 1.026 152 Y HN -0.144 nan 8.280 nan 0.000 0.555 153 F N 4.233 124.261 119.950 0.130 0.000 2.412 153 F HA 0.325 4.852 4.527 0.000 0.000 0.348 153 F C -2.164 173.687 175.800 0.085 0.000 1.102 153 F CA -3.754 54.338 58.000 0.153 0.000 1.196 153 F CB 0.511 39.527 39.000 0.026 0.000 1.144 153 F HN -0.196 nan 8.300 nan 0.000 0.541 154 P HA 0.152 nan 4.420 nan 0.000 0.267 154 P C 0.421 177.574 177.300 -0.245 0.000 1.205 154 P CA 1.130 64.032 63.100 -0.330 0.000 0.765 154 P CB 0.862 32.325 31.700 -0.396 0.000 0.828 155 G N 3.403 112.173 108.800 -0.050 0.000 2.241 155 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 155 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 155 G C 0.640 175.607 174.900 0.112 0.000 0.998 155 G CA 0.523 45.649 45.100 0.044 0.000 0.621 155 G HN 0.448 nan 8.290 nan 0.000 0.519 156 Q N -2.260 117.612 119.800 0.119 0.000 2.305 156 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 156 Q C 0.866 176.854 176.000 -0.021 0.000 0.663 156 Q CA 2.396 58.182 55.803 -0.027 0.000 1.389 156 Q CB -2.085 26.566 28.738 -0.145 0.000 1.566 156 Q HN 2.253 nan 8.270 nan 0.000 0.755 157 A N 0.437 123.376 122.820 0.198 0.000 2.394 157 A HA 0.661 4.981 4.320 0.000 0.000 0.333 157 A C -0.339 177.312 177.584 0.111 0.000 1.397 157 A CA -0.471 51.660 52.037 0.157 0.000 0.884 157 A CB 0.380 19.485 19.000 0.174 0.000 1.147 157 A HN 0.344 nan 8.150 nan 0.000 0.505 158 I N 1.908 122.400 120.570 -0.130 0.000 2.577 158 I HA 0.471 4.641 4.170 0.000 0.000 0.300 158 I C 1.257 177.296 176.117 -0.131 0.000 0.990 158 I CA -0.213 60.778 61.300 -0.515 0.000 1.283 158 I CB 1.850 39.336 38.000 -0.857 0.000 1.411 158 I HN 0.560 nan 8.210 nan 0.000 0.515 159 G N 6.471 115.184 108.800 -0.145 0.000 3.141 159 G HA2 0.098 4.058 3.960 0.000 0.000 0.218 159 G HA3 0.098 4.058 3.960 0.000 0.000 0.218 159 G C 0.298 175.179 174.900 -0.032 0.000 1.170 159 G CA -0.257 44.844 45.100 0.001 0.000 0.769 159 G HN 0.526 nan 8.290 nan 0.000 0.546 160 M N 1.817 121.357 119.600 -0.099 0.000 2.114 160 M HA 0.719 5.199 4.480 0.000 0.000 0.332 160 M C 0.061 176.182 176.300 -0.298 0.000 1.014 160 M CA -0.743 54.487 55.300 -0.116 0.000 0.956 160 M CB 1.532 34.123 32.600 -0.015 0.000 1.551 160 M HN 0.020 nan 8.290 nan 0.000 0.427 161 A N 6.376 128.869 122.820 -0.545 0.000 2.425 161 A HA 0.486 4.806 4.320 0.000 0.000 0.242 161 A C -2.490 174.737 177.584 -0.594 0.000 1.077 161 A CA -1.113 50.387 52.037 -0.895 0.000 0.781 161 A CB -0.730 17.963 19.000 -0.511 0.000 1.020 161 A HN 0.638 nan 8.150 nan 0.000 0.494 162 P HA 0.013 nan 4.420 nan 0.000 0.256 162 P C -1.686 175.446 177.300 -0.280 0.000 1.173 162 P CA -0.416 62.207 63.100 -0.796 0.000 0.768 162 P CB 0.239 31.484 31.700 -0.759 0.000 0.758 163 P HA 0.003 nan 4.420 nan 0.000 0.224 163 P C 0.316 177.544 177.300 -0.120 0.000 1.157 163 P CA 1.071 64.119 63.100 -0.086 0.000 0.799 163 P CB 0.333 32.015 31.700 -0.029 0.000 0.809 164 I N -2.597 117.905 120.570 -0.114 0.000 2.689 164 I HA 0.651 4.821 4.170 0.000 0.000 0.299 164 I C -1.079 174.991 176.117 -0.079 0.000 1.059 164 I CA -1.701 59.471 61.300 -0.213 0.000 1.055 164 I CB 2.182 40.078 38.000 -0.174 0.000 1.243 164 I HN -0.186 nan 8.210 nan 0.000 0.425 165 Y N 1.167 121.416 120.300 -0.085 0.000 2.655 165 Y HA 0.530 5.080 4.550 0.000 0.000 0.336 165 Y C -0.625 175.235 175.900 -0.067 0.000 1.154 165 Y CA -1.498 56.559 58.100 -0.071 0.000 1.055 165 Y CB 0.313 38.731 38.460 -0.070 0.000 1.295 165 Y HN 0.481 nan 8.280 nan 0.000 0.465 166 N N 1.784 120.582 118.700 0.162 0.000 2.294 166 N HA -0.060 4.680 4.740 0.000 0.000 0.248 166 N C -0.153 175.399 175.510 0.071 0.000 1.242 166 N CA 1.359 54.452 53.050 0.072 0.000 0.848 166 N CB 0.084 38.613 38.487 0.070 0.000 1.084 166 N HN 0.926 nan 8.380 nan 0.000 0.457 167 E N -0.336 119.846 120.200 -0.031 0.000 2.494 167 E HA -0.267 4.083 4.350 0.000 0.000 0.249 167 E C 0.698 177.246 176.600 -0.087 0.000 1.184 167 E CA 0.126 56.491 56.400 -0.058 0.000 0.727 167 E CB -1.316 28.383 29.700 -0.001 0.000 1.281 167 E HN 0.603 nan 8.360 nan 0.000 0.405 168 I N 0.327 120.749 120.570 -0.248 0.000 3.176 168 I HA 0.018 4.188 4.170 0.000 0.000 0.275 168 I C 0.784 176.724 176.117 -0.295 0.000 1.298 168 I CA 0.577 61.619 61.300 -0.430 0.000 1.445 168 I CB 0.205 37.590 38.000 -1.026 0.000 1.075 168 I HN 0.288 nan 8.210 nan 0.000 0.482 169 L N -2.124 118.936 121.223 -0.273 0.000 2.838 169 L HA 0.571 4.911 4.340 0.000 0.000 0.266 169 L C -1.834 174.877 176.870 -0.265 0.000 1.040 169 L CA -0.932 53.756 54.840 -0.254 0.000 0.906 169 L CB 1.724 43.603 42.059 -0.301 0.000 1.501 169 L HN -0.192 nan 8.230 nan 0.000 0.407 170 E N 1.082 121.158 120.200 -0.206 0.000 2.185 170 E HA 0.353 4.703 4.350 0.000 0.000 0.261 170 E C -1.798 174.748 176.600 -0.090 0.000 0.879 170 E CA -0.533 55.778 56.400 -0.149 0.000 0.756 170 E CB 1.964 31.626 29.700 -0.064 0.000 1.152 170 E HN 0.488 nan 8.360 nan 0.000 0.416 171 Y N 2.080 122.361 120.300 -0.032 0.000 2.496 171 Y HA -0.054 4.496 4.550 0.000 0.000 0.334 171 Y C 1.240 177.128 175.900 -0.020 0.000 1.080 171 Y CA -0.504 57.579 58.100 -0.027 0.000 1.355 171 Y CB 0.384 38.832 38.460 -0.020 0.000 1.193 171 Y HN 0.609 nan 8.280 nan 0.000 0.523 172 D N -0.530 119.961 120.400 0.151 0.000 2.392 172 D HA -0.188 4.452 4.640 0.000 0.000 0.228 172 D C 0.814 177.147 176.300 0.055 0.000 1.003 172 D CA 0.761 54.806 54.000 0.077 0.000 0.917 172 D CB -0.098 40.734 40.800 0.053 0.000 0.890 172 D HN 0.614 nan 8.370 nan 0.000 0.532 173 D N -0.695 119.743 120.400 0.063 0.000 2.369 173 D HA 0.108 4.748 4.640 0.000 0.000 0.211 173 D C 1.686 178.002 176.300 0.026 0.000 1.077 173 D CA 0.415 54.422 54.000 0.012 0.000 0.842 173 D CB -0.082 40.690 40.800 -0.047 0.000 0.947 173 D HN 0.261 nan 8.370 nan 0.000 0.509 174 G N 0.191 109.032 108.800 0.068 0.000 2.199 174 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 174 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 174 G C 0.498 175.450 174.900 0.088 0.000 0.982 174 G CA 0.390 45.529 45.100 0.065 0.000 0.632 174 G HN 0.446 nan 8.290 nan 0.000 0.529 175 T N 3.284 117.905 114.554 0.111 0.000 2.928 175 T HA 0.408 4.758 4.350 0.000 0.000 0.305 175 T C -2.016 172.818 174.700 0.224 0.000 1.035 175 T CA 0.065 62.243 62.100 0.131 0.000 1.145 175 T CB 1.058 69.947 68.868 0.035 0.000 0.963 175 T HN 0.102 nan 8.240 nan 0.000 0.545 176 P HA 0.178 nan 4.420 nan 0.000 0.259 176 P C -0.611 176.767 177.300 0.130 0.000 1.211 176 P CA -0.163 63.001 63.100 0.106 0.000 0.810 176 P CB 0.101 31.845 31.700 0.073 0.000 0.815 177 A N 3.636 126.485 122.820 0.049 0.000 3.030 177 A HA 0.258 4.578 4.320 0.000 0.000 0.273 177 A C 0.827 178.385 177.584 -0.044 0.000 1.841 177 A CA -0.030 51.958 52.037 -0.083 0.000 1.479 177 A CB -1.102 17.704 19.000 -0.324 0.000 1.048 177 A HN 0.498 nan 8.150 nan 0.000 0.612 178 T N -1.098 113.475 114.554 0.031 0.000 2.909 178 T HA 0.381 4.731 4.350 0.000 0.000 0.286 178 T C 1.244 175.958 174.700 0.025 0.000 1.002 178 T CA -0.434 61.685 62.100 0.031 0.000 1.074 178 T CB 1.084 69.985 68.868 0.055 0.000 0.984 178 T HN 0.470 nan 8.240 nan 0.000 0.495 179 M N 2.199 121.806 119.600 0.012 0.000 2.113 179 M HA -0.243 4.237 4.480 0.000 0.000 0.255 179 M C 2.357 178.656 176.300 -0.001 0.000 1.073 179 M CA 2.877 58.171 55.300 -0.010 0.000 1.091 179 M CB -0.661 31.940 32.600 0.002 0.000 1.309 179 M HN 0.937 nan 8.290 nan 0.000 0.407 180 S N -0.518 115.203 115.700 0.034 0.000 2.382 180 S HA -0.252 4.218 4.470 0.000 0.000 0.228 180 S C 1.714 176.436 174.600 0.203 0.000 1.027 180 S CA 1.500 59.756 58.200 0.094 0.000 0.991 180 S CB -0.696 62.608 63.200 0.174 0.000 0.823 180 S HN 0.676 nan 8.310 nan 0.000 0.469 181 Q N 1.637 121.532 119.800 0.158 0.000 2.096 181 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 181 Q C 1.885 178.028 176.000 0.238 0.000 0.982 181 Q CA 1.921 57.837 55.803 0.188 0.000 0.850 181 Q CB -0.724 28.128 28.738 0.189 0.000 0.901 181 Q HN 0.744 nan 8.270 nan 0.000 0.422 182 I N 0.034 120.715 120.570 0.184 0.000 2.202 182 I HA -0.261 3.909 4.170 0.000 0.000 0.242 182 I C 2.267 178.489 176.117 0.173 0.000 1.091 182 I CA 0.929 62.332 61.300 0.172 0.000 1.368 182 I CB -0.637 37.362 38.000 -0.001 0.000 1.058 182 I HN 0.332 nan 8.210 nan 0.000 0.410 183 A N 0.914 123.807 122.820 0.121 0.000 1.865 183 A HA -0.283 4.037 4.320 0.000 0.000 0.217 183 A C 2.413 180.244 177.584 0.413 0.000 1.191 183 A CA 1.958 54.069 52.037 0.123 0.000 0.623 183 A CB -0.672 18.167 19.000 -0.268 0.000 0.826 183 A HN 0.272 nan 8.150 nan 0.000 0.444 184 K N -0.240 120.515 120.400 0.592 0.000 2.034 184 K HA -0.252 4.068 4.320 0.000 0.000 0.214 184 K C 1.543 178.382 176.600 0.398 0.000 1.051 184 K CA 2.290 58.854 56.287 0.462 0.000 0.931 184 K CB -0.598 32.013 32.500 0.184 0.000 0.715 184 K HN 0.496 nan 8.250 nan 0.000 0.446 185 D N 0.370 120.943 120.400 0.288 0.000 2.084 185 D HA -0.145 4.495 4.640 0.000 0.000 0.194 185 D C 1.942 178.397 176.300 0.258 0.000 0.990 185 D CA 1.018 55.155 54.000 0.228 0.000 0.826 185 D CB -0.439 40.459 40.800 0.163 0.000 0.971 185 D HN 0.074 nan 8.370 nan 0.000 0.453 186 V N 0.680 120.748 119.914 0.257 0.000 2.407 186 V HA -0.249 3.871 4.120 0.000 0.000 0.248 186 V C 2.420 178.686 176.094 0.286 0.000 1.055 186 V CA 1.534 64.000 62.300 0.277 0.000 1.049 186 V CB -0.358 31.590 31.823 0.209 0.000 0.662 186 V HN 0.271 nan 8.190 nan 0.000 0.455 187 C N -0.446 119.005 119.300 0.251 0.000 2.440 187 C HA -0.120 4.340 4.460 0.000 0.000 0.278 187 C C 2.780 177.780 174.990 0.016 0.000 1.295 187 C CA 1.683 60.778 59.018 0.128 0.000 1.738 187 C CB -1.349 26.511 27.740 0.201 0.000 1.987 187 C HN 0.671 nan 8.230 nan 0.000 0.492 188 T N 0.813 115.456 114.554 0.147 0.000 2.746 188 T HA -0.167 4.183 4.350 0.000 0.000 0.267 188 T C 1.482 176.205 174.700 0.039 0.000 1.039 188 T CA 1.569 63.709 62.100 0.067 0.000 1.142 188 T CB -0.419 68.563 68.868 0.190 0.000 0.866 188 T HN 0.557 nan 8.240 nan 0.000 0.444 189 F N 1.741 121.710 119.950 0.031 0.000 2.171 189 F HA 0.019 4.546 4.527 0.000 0.000 0.300 189 F C 1.837 177.709 175.800 0.120 0.000 1.090 189 F CA 0.941 59.003 58.000 0.103 0.000 1.293 189 F CB -0.534 38.555 39.000 0.149 0.000 1.013 189 F HN 0.059 nan 8.300 nan 0.000 0.486 190 L N -0.051 121.123 121.223 -0.082 0.000 2.046 190 L HA -0.199 4.141 4.340 0.000 0.000 0.208 190 L C 2.650 179.345 176.870 -0.293 0.000 1.077 190 L CA 1.440 56.133 54.840 -0.245 0.000 0.747 190 L CB -0.683 41.318 42.059 -0.098 0.000 0.896 190 L HN 0.104 nan 8.230 nan 0.000 0.432 191 R N 0.012 120.354 120.500 -0.263 0.000 2.083 191 R HA -0.255 4.085 4.340 0.000 0.000 0.237 191 R C 2.037 178.151 176.300 -0.310 0.000 1.137 191 R CA 1.843 57.751 56.100 -0.320 0.000 0.951 191 R CB -1.141 28.860 30.300 -0.498 0.000 0.851 191 R HN 0.432 nan 8.270 nan 0.000 0.434 192 W N 0.822 121.852 121.300 -0.450 0.000 2.354 192 W HA -0.094 4.566 4.660 0.000 0.000 0.315 192 W C 2.045 178.325 176.519 -0.398 0.000 1.206 192 W CA 2.575 59.682 57.345 -0.397 0.000 1.290 192 W CB -0.846 28.399 29.460 -0.359 0.000 1.152 192 W HN 0.216 nan 8.180 nan 0.000 0.489 193 A N 0.701 123.102 122.820 -0.699 0.000 1.948 193 A HA -0.117 4.203 4.320 0.000 0.000 0.220 193 A C 2.096 179.203 177.584 -0.795 0.000 1.177 193 A CA 2.804 54.278 52.037 -0.938 0.000 0.636 193 A CB -1.501 17.030 19.000 -0.783 0.000 0.815 193 A HN 0.491 nan 8.150 nan 0.000 0.449 194 A N -0.198 122.276 122.820 -0.578 0.000 1.970 194 A HA 0.066 4.386 4.320 0.000 0.000 0.216 194 A C 1.089 178.484 177.584 -0.314 0.000 1.170 194 A CA 1.217 52.994 52.037 -0.434 0.000 0.645 194 A CB -0.170 18.696 19.000 -0.225 0.000 0.816 194 A HN 0.729 nan 8.150 nan 0.000 0.447 195 E N -1.186 118.809 120.200 -0.342 0.000 3.117 195 E HA 0.316 4.666 4.350 0.000 0.000 0.262 195 E C -2.631 173.800 176.600 -0.282 0.000 1.202 195 E CA -1.693 54.571 56.400 -0.227 0.000 0.853 195 E CB 1.026 30.679 29.700 -0.077 0.000 1.426 195 E HN 0.062 nan 8.360 nan 0.000 0.387 196 P HA -0.231 nan 4.420 nan 0.000 0.221 196 P C 1.052 178.299 177.300 -0.089 0.000 1.145 196 P CA 1.164 63.977 63.100 -0.480 0.000 0.795 196 P CB 0.194 31.588 31.700 -0.510 0.000 0.775 197 E N -1.355 118.810 120.200 -0.059 0.000 2.489 197 E HA -0.150 4.200 4.350 0.000 0.000 0.193 197 E C 1.578 178.211 176.600 0.054 0.000 1.057 197 E CA 0.225 56.631 56.400 0.011 0.000 0.866 197 E CB -1.283 28.406 29.700 -0.019 0.000 0.916 197 E HN 0.393 nan 8.360 nan 0.000 0.500 198 H N 2.458 121.515 119.070 -0.022 0.000 2.268 198 H HA -0.220 4.336 4.556 0.000 0.000 0.288 198 H C 0.690 176.046 175.328 0.046 0.000 1.088 198 H CA 2.785 58.835 56.048 0.003 0.000 1.182 198 H CB 0.043 29.801 29.762 -0.007 0.000 1.348 198 H HN 0.152 nan 8.280 nan 0.000 0.499 199 D N 0.250 120.812 120.400 0.270 0.000 2.092 199 D HA -0.172 4.468 4.640 0.000 0.000 0.193 199 D C 2.433 178.773 176.300 0.067 0.000 0.994 199 D CA 1.381 55.499 54.000 0.197 0.000 0.828 199 D CB -0.659 40.308 40.800 0.278 0.000 0.963 199 D HN 0.544 nan 8.370 nan 0.000 0.450 200 Q N 0.366 120.208 119.800 0.069 0.000 2.096 200 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 200 Q C 2.247 178.244 176.000 -0.005 0.000 0.982 200 Q CA 1.148 56.970 55.803 0.032 0.000 0.850 200 Q CB 0.079 28.839 28.738 0.036 0.000 0.901 200 Q HN 0.113 nan 8.270 nan 0.000 0.422 201 R N 0.504 120.985 120.500 -0.032 0.000 2.096 201 R HA -0.172 4.168 4.340 0.000 0.000 0.240 201 R C 1.998 178.255 176.300 -0.071 0.000 1.139 201 R CA 1.944 58.007 56.100 -0.061 0.000 0.952 201 R CB -0.040 30.202 30.300 -0.097 0.000 0.854 201 R HN 0.235 nan 8.270 nan 0.000 0.436 202 K N -0.369 119.970 120.400 -0.102 0.000 2.217 202 K HA -0.120 4.200 4.320 0.000 0.000 0.202 202 K C 2.231 178.814 176.600 -0.029 0.000 1.051 202 K CA 0.831 57.071 56.287 -0.079 0.000 0.952 202 K CB -0.115 32.321 32.500 -0.107 0.000 0.736 202 K HN 0.143 nan 8.250 nan 0.000 0.453 203 R N 0.879 121.372 120.500 -0.012 0.000 2.092 203 R HA -0.017 4.323 4.340 0.000 0.000 0.231 203 R C 2.190 178.488 176.300 -0.004 0.000 1.119 203 R CA 1.148 57.249 56.100 0.002 0.000 0.970 203 R CB -0.000 30.307 30.300 0.011 0.000 0.864 203 R HN 0.142 nan 8.270 nan 0.000 0.440 204 M N -0.752 118.842 119.600 -0.010 0.000 2.132 204 M HA -0.063 4.417 4.480 0.000 0.000 0.263 204 M C 2.282 178.575 176.300 -0.012 0.000 1.065 204 M CA 1.749 57.043 55.300 -0.010 0.000 1.122 204 M CB -0.383 32.209 32.600 -0.013 0.000 1.365 204 M HN 0.372 nan 8.290 nan 0.000 0.411 205 G N 0.616 109.404 108.800 -0.019 0.000 2.442 205 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 205 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 205 G C 1.412 176.305 174.900 -0.011 0.000 1.141 205 G CA 0.816 45.905 45.100 -0.018 0.000 0.763 205 G HN 0.333 nan 8.290 nan 0.000 0.554 206 L N 0.660 121.878 121.223 -0.008 0.000 1.989 206 L HA -0.001 4.339 4.340 0.000 0.000 0.211 206 L C 2.813 179.682 176.870 -0.002 0.000 1.071 206 L CA 2.199 57.038 54.840 -0.002 0.000 0.749 206 L CB -0.513 41.547 42.059 0.002 0.000 0.890 206 L HN 0.177 nan 8.230 nan 0.000 0.431 207 K N -1.113 119.286 120.400 -0.002 0.000 2.057 207 K HA -0.203 4.117 4.320 0.000 0.000 0.207 207 K C 2.129 178.728 176.600 -0.001 0.000 1.049 207 K CA 1.618 57.905 56.287 -0.001 0.000 0.931 207 K CB -0.489 32.011 32.500 -0.000 0.000 0.714 207 K HN 0.350 nan 8.250 nan 0.000 0.440 208 M N 1.637 121.235 119.600 -0.003 0.000 2.073 208 M HA -0.210 4.270 4.480 0.000 0.000 0.258 208 M C 1.958 178.257 176.300 -0.003 0.000 1.070 208 M CA 1.749 57.047 55.300 -0.004 0.000 1.103 208 M CB -0.572 32.023 32.600 -0.007 0.000 1.321 208 M HN 0.198 nan 8.290 nan 0.000 0.405 209 L N -0.130 121.091 121.223 -0.004 0.000 2.017 209 L HA -0.272 4.068 4.340 0.000 0.000 0.208 209 L C 2.553 179.422 176.870 -0.001 0.000 1.073 209 L CA 1.184 56.022 54.840 -0.003 0.000 0.745 209 L CB -0.658 41.399 42.059 -0.003 0.000 0.894 209 L HN 0.359 nan 8.230 nan 0.000 0.432 210 L N -0.849 120.374 121.223 -0.000 0.000 1.976 210 L HA -0.254 4.086 4.340 0.000 0.000 0.209 210 L C 2.564 179.436 176.870 0.003 0.000 1.071 210 L CA 0.994 55.834 54.840 0.001 0.000 0.746 210 L CB -0.540 41.520 42.059 0.001 0.000 0.890 210 L HN 0.197 nan 8.230 nan 0.000 0.432 211 I N -0.258 120.314 120.570 0.003 0.000 2.194 211 I HA -0.347 3.823 4.170 0.000 0.000 0.246 211 I C 2.851 178.973 176.117 0.008 0.000 1.093 211 I CA 1.600 62.904 61.300 0.006 0.000 1.355 211 I CB -1.212 36.791 38.000 0.005 0.000 1.046 211 I HN 0.282 nan 8.210 nan 0.000 0.413 212 S N 0.331 116.035 115.700 0.006 0.000 2.356 212 S HA -0.168 4.302 4.470 0.000 0.000 0.223 212 S C 2.255 176.860 174.600 0.008 0.000 1.032 212 S CA 1.596 59.800 58.200 0.007 0.000 1.005 212 S CB -0.201 63.000 63.200 0.002 0.000 0.867 212 S HN 0.495 nan 8.310 nan 0.000 0.449 213 A N 1.613 124.435 122.820 0.004 0.000 1.865 213 A HA -0.072 4.248 4.320 0.000 0.000 0.217 213 A C 2.183 179.775 177.584 0.013 0.000 1.191 213 A CA 1.880 53.919 52.037 0.004 0.000 0.623 213 A CB -1.173 17.827 19.000 0.000 0.000 0.826 213 A HN 0.571 nan 8.150 nan 0.000 0.444 214 L N -0.891 120.340 121.223 0.013 0.000 1.970 214 L HA -0.170 4.170 4.340 0.000 0.000 0.212 214 L C 2.303 179.191 176.870 0.029 0.000 1.071 214 L CA 2.322 57.172 54.840 0.017 0.000 0.751 214 L CB -0.736 41.329 42.059 0.011 0.000 0.889 214 L HN 0.340 nan 8.230 nan 0.000 0.432 215 L N -0.742 120.498 121.223 0.028 0.000 2.042 215 L HA -0.212 4.128 4.340 0.000 0.000 0.210 215 L C 2.436 179.340 176.870 0.056 0.000 1.076 215 L CA 2.503 57.366 54.840 0.039 0.000 0.749 215 L CB -1.218 40.859 42.059 0.030 0.000 0.893 215 L HN 0.418 nan 8.230 nan 0.000 0.432 216 T N -1.052 113.531 114.554 0.048 0.000 2.720 216 T HA -0.165 4.185 4.350 0.000 0.000 0.268 216 T C 1.970 176.734 174.700 0.107 0.000 1.037 216 T CA 1.640 63.776 62.100 0.061 0.000 1.144 216 T CB -0.286 68.596 68.868 0.024 0.000 0.864 216 T HN 0.421 nan 8.240 nan 0.000 0.444 217 S N 1.506 117.262 115.700 0.093 0.000 2.348 217 S HA 0.030 4.500 4.470 0.000 0.000 0.221 217 S C 2.088 176.801 174.600 0.189 0.000 1.033 217 S CA 0.895 59.181 58.200 0.143 0.000 1.010 217 S CB -0.560 62.692 63.200 0.086 0.000 0.891 217 S HN 0.354 nan 8.310 nan 0.000 0.442 218 L N 1.171 122.469 121.223 0.126 0.000 2.042 218 L HA -0.131 4.209 4.340 0.000 0.000 0.210 218 L C 2.244 179.221 176.870 0.179 0.000 1.076 218 L CA 1.161 56.080 54.840 0.131 0.000 0.749 218 L CB -0.641 41.463 42.059 0.075 0.000 0.893 218 L HN 0.295 nan 8.230 nan 0.000 0.432 219 L N -1.963 119.352 121.223 0.154 0.000 2.217 219 L HA -0.212 4.128 4.340 0.000 0.000 0.211 219 L C 2.513 179.484 176.870 0.168 0.000 1.107 219 L CA 0.996 55.921 54.840 0.141 0.000 0.783 219 L CB -0.541 41.586 42.059 0.113 0.000 0.919 219 L HN 0.243 nan 8.230 nan 0.000 0.442 220 Y N -0.304 120.047 120.300 0.086 0.000 2.200 220 Y HA -0.370 4.180 4.550 0.000 0.000 0.290 220 Y C 2.773 178.730 175.900 0.096 0.000 1.137 220 Y CA 1.708 59.850 58.100 0.070 0.000 1.163 220 Y CB -0.201 38.296 38.460 0.062 0.000 0.988 220 Y HN 0.106 nan 8.280 nan 0.000 0.518 221 Y N 0.497 120.770 120.300 -0.045 0.000 2.145 221 Y HA -0.338 4.212 4.550 0.000 0.000 0.286 221 Y C 2.234 178.104 175.900 -0.051 0.000 1.145 221 Y CA 2.162 60.208 58.100 -0.090 0.000 1.148 221 Y CB -0.552 37.905 38.460 -0.005 0.000 0.981 221 Y HN 0.150 nan 8.280 nan 0.000 0.507 222 M N 0.116 119.694 119.600 -0.037 0.000 2.149 222 M HA -0.229 4.251 4.480 0.000 0.000 0.261 222 M C 2.354 178.633 176.300 -0.035 0.000 1.064 222 M CA 1.803 57.073 55.300 -0.050 0.000 1.102 222 M CB -0.354 32.290 32.600 0.075 0.000 1.369 222 M HN 0.101 nan 8.290 nan 0.000 0.408 223 K N 0.593 120.971 120.400 -0.037 0.000 2.025 223 K HA -0.129 4.191 4.320 0.000 0.000 0.207 223 K C 1.995 178.601 176.600 0.011 0.000 1.049 223 K CA 1.387 57.699 56.287 0.041 0.000 0.933 223 K CB -0.094 32.394 32.500 -0.020 0.000 0.714 223 K HN 0.237 nan 8.250 nan 0.000 0.438 224 R N -0.105 120.244 120.500 -0.252 0.000 2.081 224 R HA -0.144 4.196 4.340 0.000 0.000 0.235 224 R C 2.342 178.549 176.300 -0.154 0.000 1.131 224 R CA 1.532 57.482 56.100 -0.250 0.000 0.960 224 R CB -1.138 28.896 30.300 -0.443 0.000 0.856 224 R HN 0.483 nan 8.270 nan 0.000 0.436 225 H N 1.595 120.423 119.070 -0.402 0.000 2.265 225 H HA -0.088 4.468 4.556 0.000 0.000 0.295 225 H C 1.889 177.124 175.328 -0.155 0.000 1.084 225 H CA 1.962 57.791 56.048 -0.366 0.000 1.261 225 H CB 0.167 29.605 29.762 -0.540 0.000 1.360 225 H HN -0.140 nan 8.280 nan 0.000 0.487 226 K N -0.083 120.248 120.400 -0.115 0.000 2.032 226 K HA -0.180 4.140 4.320 0.000 0.000 0.209 226 K C 2.224 178.711 176.600 -0.189 0.000 1.048 226 K CA 1.476 57.657 56.287 -0.176 0.000 0.927 226 K CB -0.865 31.587 32.500 -0.080 0.000 0.712 226 K HN 0.477 nan 8.250 nan 0.000 0.441 227 W N 1.882 123.087 121.300 -0.158 0.000 2.611 227 W HA -0.117 4.543 4.660 -0.000 0.000 0.251 227 W C 2.376 178.818 176.519 -0.129 0.000 1.265 227 W CA 1.304 58.574 57.345 -0.125 0.000 1.295 227 W CB -0.501 28.896 29.460 -0.105 0.000 1.129 227 W HN 0.177 nan 8.180 nan 0.000 0.630 228 S N -0.355 115.350 115.700 0.008 0.000 2.387 228 S HA -0.259 4.211 4.470 0.000 0.000 0.230 228 S C 1.805 176.378 174.600 -0.046 0.000 1.035 228 S CA 1.694 59.874 58.200 -0.033 0.000 1.014 228 S CB -1.219 61.921 63.200 -0.101 0.000 0.836 228 S HN 0.101 nan 8.310 nan 0.000 0.466 229 V N 2.335 122.187 119.914 -0.105 0.000 2.278 229 V HA -0.215 3.905 4.120 0.000 0.000 0.251 229 V C 2.577 178.631 176.094 -0.066 0.000 1.062 229 V CA 2.258 64.495 62.300 -0.106 0.000 1.038 229 V CB -0.946 30.782 31.823 -0.158 0.000 0.646 229 V HN 0.488 nan 8.190 nan 0.000 0.447 230 L N -1.192 120.000 121.223 -0.053 0.000 2.162 230 L HA -0.015 4.325 4.340 0.000 0.000 0.205 230 L C 2.650 179.557 176.870 0.061 0.000 1.086 230 L CA 0.936 55.775 54.840 -0.001 0.000 0.778 230 L CB -0.585 41.475 42.059 0.003 0.000 0.928 230 L HN 0.162 nan 8.230 nan 0.000 0.446 231 K N 0.434 120.894 120.400 0.100 0.000 2.103 231 K HA -0.135 4.185 4.320 0.000 0.000 0.207 231 K C 2.120 178.745 176.600 0.042 0.000 1.048 231 K CA 1.878 58.216 56.287 0.085 0.000 0.930 231 K CB -0.337 32.213 32.500 0.084 0.000 0.716 231 K HN 0.418 nan 8.250 nan 0.000 0.444 232 S N 0.077 115.790 115.700 0.022 0.000 2.556 232 S HA 0.055 4.525 4.470 0.000 0.000 0.216 232 S C 0.820 175.424 174.600 0.006 0.000 0.970 232 S CA -0.479 57.728 58.200 0.011 0.000 0.912 232 S CB 0.114 63.316 63.200 0.003 0.000 0.790 232 S HN 0.158 nan 8.310 nan 0.000 0.504 233 R N 2.218 122.721 120.500 0.005 0.000 2.583 233 R HA 0.106 4.446 4.340 0.000 0.000 0.274 233 R C -0.699 175.605 176.300 0.006 0.000 0.998 233 R CA 0.553 56.653 56.100 -0.001 0.000 1.081 233 R CB 0.329 30.626 30.300 -0.004 0.000 0.940 233 R HN 0.300 nan 8.270 nan 0.000 0.413 234 K N 5.268 125.671 120.400 0.004 0.000 2.267 234 K HA 0.461 4.781 4.320 0.000 0.000 0.246 234 K C -0.454 176.152 176.600 0.011 0.000 0.954 234 K CA -0.855 55.438 56.287 0.009 0.000 0.824 234 K CB 2.078 34.583 32.500 0.009 0.000 1.167 234 K HN 0.613 nan 8.250 nan 0.000 0.431 235 M N -0.877 118.734 119.600 0.018 0.000 2.622 235 M HA 0.834 5.314 4.480 0.000 0.000 0.276 235 M C -1.832 174.492 176.300 0.039 0.000 1.265 235 M CA -0.957 54.358 55.300 0.026 0.000 0.850 235 M CB 2.448 35.063 32.600 0.024 0.000 1.720 235 M HN 0.636 nan 8.290 nan 0.000 0.465 236 A N 1.011 123.865 122.820 0.058 0.000 2.606 236 A HA 0.722 5.042 4.320 0.000 0.000 0.293 236 A C -2.520 175.154 177.584 0.150 0.000 1.082 236 A CA -0.517 51.570 52.037 0.082 0.000 0.685 236 A CB 1.671 20.700 19.000 0.049 0.000 1.284 236 A HN 0.898 nan 8.150 nan 0.000 0.408 237 Y N 1.673 121.972 120.300 -0.002 0.000 2.417 237 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 237 Y C 0.115 176.014 175.900 -0.002 0.000 0.961 237 Y CA -1.030 57.069 58.100 -0.002 0.000 1.215 237 Y CB 0.845 39.305 38.460 -0.001 0.000 1.120 237 Y HN 0.575 nan 8.280 nan 0.000 0.499 238 R N 7.280 127.641 120.500 -0.232 0.000 3.050 238 R HA 0.286 4.626 4.340 0.000 0.000 0.275 238 R C -2.439 173.626 176.300 -0.392 0.000 1.373 238 R CA -1.613 54.319 56.100 -0.280 0.000 1.612 238 R CB 0.089 30.319 30.300 -0.116 0.000 1.218 238 R HN 0.519 nan 8.270 nan 0.000 0.621 239 P HA 0.205 nan 4.420 nan 0.000 0.272 239 P C -2.294 174.866 177.300 -0.232 0.000 1.223 239 P CA -1.027 61.786 63.100 -0.479 0.000 0.784 239 P CB 0.239 31.582 31.700 -0.595 0.000 0.923 240 P HA 0.066 nan 4.420 nan 0.000 0.270 240 P C -0.623 176.636 177.300 -0.068 0.000 1.227 240 P CA -0.210 62.842 63.100 -0.080 0.000 0.788 240 P CB 0.325 31.996 31.700 -0.049 0.000 0.926 241 K N 0.000 120.370 120.400 -0.050 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 241 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543