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 3l73_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 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 E N 0.794 120.994 120.200 -0.001 0.000 2.419 2 E HA 0.361 4.711 4.350 0.000 0.000 0.190 2 E C 0.158 176.751 176.600 -0.013 0.000 1.040 2 E CA -0.270 56.126 56.400 -0.006 0.000 0.900 2 E CB 0.569 30.267 29.700 -0.004 0.000 1.054 2 E HN 0.307 nan 8.360 nan 0.000 0.462 3 L N 2.778 123.992 121.223 -0.015 0.000 2.349 3 L HA 0.215 4.555 4.340 0.000 0.000 0.275 3 L C 0.284 177.126 176.870 -0.047 0.000 1.115 3 L CA 0.170 54.991 54.840 -0.032 0.000 0.820 3 L CB 0.500 42.546 42.059 -0.021 0.000 1.135 3 L HN 0.179 nan 8.230 nan 0.000 0.445 4 E N 3.514 123.656 120.200 -0.098 0.000 2.352 4 E HA 0.399 4.749 4.350 0.000 0.000 0.280 4 E C -1.573 174.877 176.600 -0.249 0.000 0.930 4 E CA -1.023 55.310 56.400 -0.112 0.000 0.765 4 E CB 2.267 31.944 29.700 -0.038 0.000 1.219 4 E HN 0.250 nan 8.360 nan 0.000 0.434 5 L N 2.603 123.738 121.223 -0.147 0.000 2.276 5 L HA 0.356 4.696 4.340 0.000 0.000 0.286 5 L C -1.028 175.894 176.870 0.087 0.000 1.061 5 L CA -0.076 54.681 54.840 -0.139 0.000 0.807 5 L CB 0.498 42.440 42.059 -0.195 0.000 1.177 5 L HN 0.612 nan 8.230 nan 0.000 0.429 6 H N 5.369 124.555 119.070 0.194 0.000 2.489 6 H HA 0.397 4.953 4.556 -0.000 0.000 0.322 6 H C -1.966 173.573 175.328 0.351 0.000 1.091 6 H CA -1.941 54.253 56.048 0.243 0.000 1.291 6 H CB 0.689 30.531 29.762 0.132 0.000 1.436 6 H HN 0.576 nan 8.280 nan 0.000 0.480 7 P HA 0.031 nan 4.420 nan 0.000 0.271 7 P C -2.472 174.997 177.300 0.280 0.000 1.233 7 P CA -1.058 62.252 63.100 0.350 0.000 0.789 7 P CB 0.567 32.413 31.700 0.244 0.000 0.951 8 P HA 0.343 nan 4.420 nan 0.000 0.284 8 P C -1.228 176.080 177.300 0.015 0.000 1.292 8 P CA -0.691 62.420 63.100 0.019 0.000 0.800 8 P CB 0.841 32.431 31.700 -0.183 0.000 1.188 9 A N 0.711 123.473 122.820 -0.096 0.000 2.322 9 A HA 0.544 4.864 4.320 0.000 0.000 0.327 9 A C -0.466 177.039 177.584 -0.133 0.000 1.394 9 A CA -0.553 51.500 52.037 0.027 0.000 0.921 9 A CB -0.824 18.206 19.000 0.051 0.000 1.153 9 A HN 0.290 nan 8.150 nan 0.000 0.523 10 F N 3.291 123.172 119.950 -0.116 0.000 2.418 10 F HA 0.374 4.901 4.527 0.000 0.000 0.341 10 F C -1.438 174.073 175.800 -0.482 0.000 1.120 10 F CA -1.879 55.853 58.000 -0.448 0.000 1.232 10 F CB 0.695 39.133 39.000 -0.936 0.000 1.175 10 F HN 0.396 nan 8.300 nan 0.000 0.569 11 P HA 0.052 nan 4.420 nan 0.000 0.238 11 P C -1.209 175.944 177.300 -0.245 0.000 1.794 11 P CA -0.344 62.648 63.100 -0.180 0.000 1.088 11 P CB -0.397 31.225 31.700 -0.130 0.000 1.923 12 W N 1.443 122.648 121.300 -0.158 0.000 2.148 12 W HA 0.052 4.712 4.660 -0.000 0.000 0.347 12 W C 1.941 178.295 176.519 -0.275 0.000 1.288 12 W CA 0.067 57.224 57.345 -0.314 0.000 1.252 12 W CB -0.273 28.752 29.460 -0.725 0.000 1.156 12 W HN 0.290 nan 8.180 nan 0.000 0.580 13 S N 0.123 115.849 115.700 0.043 0.000 2.507 13 S HA -0.207 4.263 4.470 0.000 0.000 0.235 13 S C 0.990 175.667 174.600 0.128 0.000 0.988 13 S CA 1.335 59.583 58.200 0.081 0.000 0.944 13 S CB -0.790 62.486 63.200 0.128 0.000 0.762 13 S HN 0.693 nan 8.310 nan 0.000 0.526 14 H N -1.497 117.694 119.070 0.202 0.000 2.512 14 H HA 0.481 5.037 4.556 0.000 0.000 0.276 14 H C 1.316 176.772 175.328 0.214 0.000 1.126 14 H CA 0.106 56.262 56.048 0.179 0.000 1.060 14 H CB -0.321 29.460 29.762 0.031 0.000 1.646 14 H HN 0.387 nan 8.280 nan 0.000 0.571 15 G N 1.007 109.833 108.800 0.044 0.000 2.426 15 G HA2 0.011 3.971 3.960 0.000 0.000 0.214 15 G HA3 0.011 3.971 3.960 0.000 0.000 0.214 15 G C 1.038 176.009 174.900 0.119 0.000 1.156 15 G CA 0.273 45.433 45.100 0.100 0.000 0.802 15 G HN 0.502 nan 8.290 nan 0.000 0.534 16 G N 1.041 109.901 108.800 0.100 0.000 2.484 16 G HA2 0.324 4.284 3.960 0.000 0.000 0.235 16 G HA3 0.324 4.284 3.960 0.000 0.000 0.235 16 G C -0.509 174.438 174.900 0.080 0.000 1.282 16 G CA -0.148 44.999 45.100 0.078 0.000 0.857 16 G HN 0.120 nan 8.290 nan 0.000 0.571 17 P HA -0.083 nan 4.420 nan 0.000 0.220 17 P C 1.376 178.687 177.300 0.019 0.000 1.148 17 P CA 0.991 64.107 63.100 0.027 0.000 0.803 17 P CB 0.277 31.986 31.700 0.015 0.000 0.782 18 L N -0.477 120.765 121.223 0.032 0.000 2.640 18 L HA 0.135 4.475 4.340 0.000 0.000 0.230 18 L C 0.988 177.891 176.870 0.055 0.000 1.123 18 L CA -0.005 54.853 54.840 0.029 0.000 0.900 18 L CB -0.067 42.005 42.059 0.022 0.000 1.146 18 L HN -0.026 nan 8.230 nan 0.000 0.484 19 S N 0.281 116.035 115.700 0.089 0.000 2.452 19 S HA 0.663 5.133 4.470 0.000 0.000 0.284 19 S C 0.238 174.975 174.600 0.228 0.000 1.171 19 S CA -0.722 57.556 58.200 0.130 0.000 1.064 19 S CB 1.904 65.179 63.200 0.126 0.000 0.967 19 S HN 0.144 nan 8.310 nan 0.000 0.484 20 A N 4.235 127.180 122.820 0.209 0.000 2.251 20 A HA 0.618 4.938 4.320 0.000 0.000 0.278 20 A C 0.335 178.105 177.584 0.311 0.000 1.206 20 A CA -0.800 51.413 52.037 0.295 0.000 0.822 20 A CB -0.016 19.085 19.000 0.170 0.000 1.187 20 A HN 0.913 nan 8.150 nan 0.000 0.504 21 L N -0.079 121.312 121.223 0.279 0.000 2.375 21 L HA 0.226 4.566 4.340 0.000 0.000 0.271 21 L C -0.212 176.823 176.870 0.275 0.000 1.107 21 L CA -0.420 54.535 54.840 0.193 0.000 0.806 21 L CB 0.900 42.989 42.059 0.050 0.000 1.146 21 L HN 0.768 nan 8.230 nan 0.000 0.447 22 D N 0.588 121.122 120.400 0.224 0.000 2.393 22 D HA 0.054 4.694 4.640 0.000 0.000 0.232 22 D C 1.146 177.561 176.300 0.192 0.000 1.192 22 D CA 0.131 54.235 54.000 0.173 0.000 0.882 22 D CB 0.426 41.306 40.800 0.134 0.000 1.038 22 D HN 0.408 nan 8.370 nan 0.000 0.499 23 H N 1.671 120.724 119.070 -0.028 0.000 2.489 23 H HA -0.080 4.476 4.556 0.000 0.000 0.293 23 H C 1.428 176.699 175.328 -0.095 0.000 1.066 23 H CA 0.600 56.599 56.048 -0.081 0.000 1.305 23 H CB 0.584 30.296 29.762 -0.082 0.000 1.386 23 H HN 0.338 nan 8.280 nan 0.000 0.551 24 S N -0.158 115.571 115.700 0.048 0.000 2.371 24 S HA -0.135 4.335 4.470 0.000 0.000 0.224 24 S C 2.292 176.855 174.600 -0.062 0.000 1.029 24 S CA 0.920 59.101 58.200 -0.032 0.000 0.978 24 S CB -0.043 63.138 63.200 -0.033 0.000 0.833 24 S HN 0.339 nan 8.310 nan 0.000 0.466 25 S N 0.869 116.559 115.700 -0.016 0.000 2.423 25 S HA -0.028 4.442 4.470 0.000 0.000 0.231 25 S C 1.779 176.382 174.600 0.005 0.000 1.014 25 S CA 0.714 58.907 58.200 -0.011 0.000 0.965 25 S CB -0.222 63.018 63.200 0.067 0.000 0.785 25 S HN 0.284 nan 8.310 nan 0.000 0.495 26 V N 1.855 121.763 119.914 -0.009 0.000 2.453 26 V HA -0.024 4.096 4.120 0.000 0.000 0.247 26 V C 2.625 178.720 176.094 0.002 0.000 1.048 26 V CA 1.817 64.119 62.300 0.003 0.000 1.049 26 V CB -0.686 31.017 31.823 -0.200 0.000 0.672 26 V HN 0.471 nan 8.190 nan 0.000 0.457 27 R N 0.159 120.611 120.500 -0.080 0.000 2.083 27 R HA -0.171 4.169 4.340 0.000 0.000 0.237 27 R C 2.550 178.837 176.300 -0.021 0.000 1.137 27 R CA 1.695 57.754 56.100 -0.069 0.000 0.951 27 R CB -0.170 30.022 30.300 -0.180 0.000 0.851 27 R HN 0.422 nan 8.270 nan 0.000 0.434 28 R N -0.643 119.782 120.500 -0.124 0.000 2.070 28 R HA -0.082 4.258 4.340 0.000 0.000 0.233 28 R C 2.425 178.693 176.300 -0.053 0.000 1.137 28 R CA 1.378 57.355 56.100 -0.203 0.000 0.945 28 R CB -0.722 29.204 30.300 -0.623 0.000 0.845 28 R HN 0.412 nan 8.270 nan 0.000 0.430 29 G N 1.055 109.839 108.800 -0.027 0.000 2.503 29 G HA2 -0.336 3.624 3.960 0.000 0.000 0.221 29 G HA3 -0.336 3.624 3.960 0.000 0.000 0.221 29 G C 1.232 175.880 174.900 -0.420 0.000 1.131 29 G CA 0.847 45.940 45.100 -0.011 0.000 0.756 29 G HN 0.322 nan 8.290 nan 0.000 0.572 30 F N 1.384 120.902 119.950 -0.720 0.000 2.134 30 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 30 F C 2.870 178.402 175.800 -0.448 0.000 1.097 30 F CA 2.021 59.406 58.000 -1.025 0.000 1.264 30 F CB -0.419 38.299 39.000 -0.470 0.000 1.001 30 F HN 0.248 nan 8.300 nan 0.000 0.479 31 Q N -0.025 119.522 119.800 -0.421 0.000 2.020 31 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 31 Q C 2.352 178.146 176.000 -0.343 0.000 0.982 31 Q CA 2.158 57.741 55.803 -0.367 0.000 0.838 31 Q CB -0.703 28.022 28.738 -0.023 0.000 0.899 31 Q HN 0.362 nan 8.270 nan 0.000 0.423 32 V N 0.625 120.439 119.914 -0.167 0.000 2.231 32 V HA -0.339 3.781 4.120 0.000 0.000 0.250 32 V C 2.038 178.007 176.094 -0.209 0.000 1.058 32 V CA 2.338 64.561 62.300 -0.128 0.000 1.022 32 V CB -0.897 30.923 31.823 -0.005 0.000 0.640 32 V HN 0.399 nan 8.190 nan 0.000 0.445 33 Y N 1.373 121.460 120.300 -0.354 0.000 2.053 33 Y HA -0.321 4.229 4.550 0.000 0.000 0.277 33 Y C 2.722 178.401 175.900 -0.369 0.000 1.159 33 Y CA 2.488 60.410 58.100 -0.297 0.000 1.125 33 Y CB -0.571 37.711 38.460 -0.295 0.000 0.969 33 Y HN 0.170 nan 8.280 nan 0.000 0.492 34 K N -0.051 119.810 120.400 -0.898 0.000 2.063 34 K HA -0.266 4.054 4.320 0.000 0.000 0.208 34 K C 2.008 178.254 176.600 -0.589 0.000 1.048 34 K CA 2.245 57.984 56.287 -0.913 0.000 0.928 34 K CB -0.265 31.608 32.500 -1.045 0.000 0.713 34 K HN 0.562 nan 8.250 nan 0.000 0.442 35 Q N -0.580 118.950 119.800 -0.449 0.000 2.398 35 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 35 Q C 1.514 177.357 176.000 -0.262 0.000 0.932 35 Q CA 0.433 56.054 55.803 -0.302 0.000 0.916 35 Q CB 0.822 29.419 28.738 -0.235 0.000 1.024 35 Q HN 0.162 nan 8.270 nan 0.000 0.504 36 V N -1.989 117.759 119.914 -0.276 0.000 3.161 36 V HA -0.099 4.021 4.120 0.000 0.000 0.221 36 V C 1.832 177.835 176.094 -0.151 0.000 1.296 36 V CA 0.468 62.650 62.300 -0.197 0.000 1.306 36 V CB -0.104 31.618 31.823 -0.169 0.000 1.171 36 V HN 0.325 nan 8.190 nan 0.000 0.513 37 C N 1.574 120.804 119.300 -0.116 0.000 2.457 37 C HA -0.055 4.405 4.460 0.000 0.000 0.278 37 C C 2.956 177.923 174.990 -0.039 0.000 1.309 37 C CA 0.909 59.972 59.018 0.075 0.000 1.735 37 C CB -1.148 26.780 27.740 0.313 0.000 1.992 37 C HN 0.690 nan 8.230 nan 0.000 0.493 38 S N 1.575 116.939 115.700 -0.559 0.000 2.693 38 S HA 0.083 4.553 4.470 0.000 0.000 0.243 38 S C 1.330 175.773 174.600 -0.262 0.000 0.973 38 S CA 0.975 58.796 58.200 -0.632 0.000 0.969 38 S CB -0.422 62.083 63.200 -1.158 0.000 0.771 38 S HN 0.672 nan 8.310 nan 0.000 0.542 39 A N -0.686 122.029 122.820 -0.174 0.000 2.169 39 A HA 0.354 4.674 4.320 0.000 0.000 0.210 39 A C 1.778 179.291 177.584 -0.118 0.000 1.168 39 A CA 0.536 52.483 52.037 -0.151 0.000 0.813 39 A CB -0.335 18.590 19.000 -0.125 0.000 0.861 39 A HN 0.715 nan 8.150 nan 0.000 0.481 40 C N -1.549 117.724 119.300 -0.045 0.000 3.836 40 C HA 0.337 4.797 4.460 0.000 0.000 0.470 40 C C 0.246 175.225 174.990 -0.017 0.000 1.496 40 C CA -0.623 58.411 59.018 0.026 0.000 2.135 40 C CB -0.601 27.084 27.740 -0.092 0.000 3.162 40 C HN 0.507 nan 8.230 nan 0.000 0.666 41 H N 2.173 121.357 119.070 0.190 0.000 2.488 41 H HA 0.428 4.984 4.556 0.000 0.000 0.322 41 H C 0.126 175.649 175.328 0.325 0.000 1.078 41 H CA 0.407 56.613 56.048 0.262 0.000 1.260 41 H CB 1.725 31.669 29.762 0.303 0.000 1.425 41 H HN 0.394 nan 8.280 nan 0.000 0.471 42 S N 2.391 118.334 115.700 0.405 0.000 2.632 42 S HA 0.396 4.866 4.470 0.000 0.000 0.271 42 S C 0.443 175.245 174.600 0.338 0.000 1.260 42 S CA -0.903 57.505 58.200 0.346 0.000 1.010 42 S CB 1.583 64.929 63.200 0.244 0.000 0.965 42 S HN 0.685 nan 8.310 nan 0.000 0.534 43 M N 1.844 121.638 119.600 0.324 0.000 3.269 43 M HA 0.326 4.806 4.480 0.000 0.000 0.340 43 M C -0.570 175.824 176.300 0.156 0.000 1.662 43 M CA -0.250 55.180 55.300 0.218 0.000 0.547 43 M CB 0.300 33.043 32.600 0.239 0.000 1.449 43 M HN 0.682 nan 8.290 nan 0.000 0.459 44 D N 0.800 121.250 120.400 0.084 0.000 2.239 44 D HA -0.196 4.444 4.640 0.000 0.000 0.202 44 D C 0.612 176.711 176.300 -0.336 0.000 0.993 44 D CA 1.890 55.806 54.000 -0.141 0.000 0.874 44 D CB -0.112 40.514 40.800 -0.289 0.000 0.922 44 D HN 0.630 nan 8.370 nan 0.000 0.464 45 Y N -0.120 120.169 120.300 -0.019 0.000 2.466 45 Y HA 0.148 4.698 4.550 0.000 0.000 0.272 45 Y C 0.656 176.538 175.900 -0.030 0.000 1.169 45 Y CA -0.177 57.913 58.100 -0.017 0.000 1.285 45 Y CB 0.497 38.904 38.460 -0.088 0.000 1.078 45 Y HN -0.267 nan 8.280 nan 0.000 0.523 46 V N 0.083 119.921 119.914 -0.128 0.000 2.581 46 V HA 0.826 4.946 4.120 0.000 0.000 0.303 46 V C 0.087 175.576 176.094 -1.007 0.000 1.041 46 V CA -1.273 60.708 62.300 -0.531 0.000 0.907 46 V CB 1.278 32.723 31.823 -0.629 0.000 0.994 46 V HN 0.094 nan 8.190 nan 0.000 0.442 47 A N 2.088 124.297 122.820 -1.018 0.000 2.386 47 A HA 0.822 5.142 4.320 0.000 0.000 0.308 47 A C 0.175 177.384 177.584 -0.624 0.000 1.128 47 A CA -0.543 50.870 52.037 -1.040 0.000 0.789 47 A CB 0.792 19.094 19.000 -1.163 0.000 1.325 47 A HN 0.636 nan 8.150 nan 0.000 0.437 48 F N 0.505 120.350 119.950 -0.175 0.000 2.161 48 F HA -0.196 4.331 4.527 0.000 0.000 0.300 48 F C 2.676 178.442 175.800 -0.057 0.000 1.089 48 F CA 2.093 60.118 58.000 0.042 0.000 1.282 48 F CB -0.171 38.876 39.000 0.078 0.000 1.010 48 F HN 0.770 nan 8.300 nan 0.000 0.485 49 R N 0.627 121.165 120.500 0.063 0.000 2.127 49 R HA -0.175 4.165 4.340 0.000 0.000 0.238 49 R C 1.603 177.913 176.300 0.016 0.000 1.134 49 R CA 1.772 57.884 56.100 0.020 0.000 0.975 49 R CB -1.015 29.271 30.300 -0.024 0.000 0.865 49 R HN 0.238 nan 8.270 nan 0.000 0.447 50 N N 1.205 119.894 118.700 -0.018 0.000 2.272 50 N HA -0.123 4.617 4.740 0.000 0.000 0.185 50 N C 1.838 177.485 175.510 0.227 0.000 1.014 50 N CA 1.219 54.317 53.050 0.080 0.000 0.870 50 N CB -0.121 38.374 38.487 0.014 0.000 0.975 50 N HN 0.353 nan 8.380 nan 0.000 0.433 51 L N 0.875 122.168 121.223 0.116 0.000 2.156 51 L HA 0.043 4.383 4.340 0.000 0.000 0.208 51 L C 0.749 177.627 176.870 0.012 0.000 1.095 51 L CA 0.244 55.077 54.840 -0.013 0.000 0.770 51 L CB -0.261 41.658 42.059 -0.234 0.000 0.914 51 L HN 0.023 nan 8.230 nan 0.000 0.439 52 I N 1.263 121.858 120.570 0.041 0.000 2.845 52 I HA -0.080 4.090 4.170 0.000 0.000 0.290 52 I C 1.402 177.554 176.117 0.059 0.000 1.202 52 I CA 0.951 62.281 61.300 0.050 0.000 1.406 52 I CB -0.216 37.810 38.000 0.045 0.000 1.383 52 I HN 0.403 nan 8.210 nan 0.000 0.549 53 G N 3.937 112.770 108.800 0.054 0.000 2.176 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 53 G C 0.455 175.407 174.900 0.086 0.000 0.979 53 G CA 0.303 45.442 45.100 0.064 0.000 0.641 53 G HN 0.491 nan 8.290 nan 0.000 0.530 54 V N -0.582 119.358 119.914 0.042 0.000 2.950 54 V HA 0.287 4.407 4.120 0.000 0.000 0.231 54 V C 2.256 178.262 176.094 -0.146 0.000 1.205 54 V CA 2.462 64.739 62.300 -0.039 0.000 1.239 54 V CB 0.101 31.831 31.823 -0.156 0.000 1.050 54 V HN 0.818 nan 8.190 nan 0.000 0.498 55 T N -2.931 111.521 114.554 -0.169 0.000 2.980 55 T HA 0.314 4.664 4.350 0.000 0.000 0.252 55 T C 0.464 175.060 174.700 -0.174 0.000 0.962 55 T CA 0.142 62.139 62.100 -0.172 0.000 0.932 55 T CB 0.189 68.928 68.868 -0.215 0.000 1.188 55 T HN 0.461 nan 8.240 nan 0.000 0.500 56 H N 0.694 119.677 119.070 -0.145 0.000 2.864 56 H HA 0.737 5.293 4.556 0.000 0.000 0.354 56 H C -0.259 175.040 175.328 -0.049 0.000 1.208 56 H CA -0.495 55.496 56.048 -0.094 0.000 1.191 56 H CB 1.300 30.990 29.762 -0.119 0.000 1.889 56 H HN -0.009 nan 8.280 nan 0.000 0.574 57 T N -0.027 114.593 114.554 0.111 0.000 2.849 57 T HA 0.024 4.374 4.350 0.000 0.000 0.284 57 T C 1.405 176.143 174.700 0.064 0.000 1.004 57 T CA -0.398 61.738 62.100 0.060 0.000 1.021 57 T CB 0.860 69.753 68.868 0.041 0.000 1.013 57 T HN 0.736 nan 8.240 nan 0.000 0.527 58 E N 0.651 120.876 120.200 0.041 0.000 2.106 58 E HA -0.101 4.249 4.350 0.000 0.000 0.192 58 E C 2.166 178.781 176.600 0.026 0.000 0.984 58 E CA 1.039 57.459 56.400 0.032 0.000 0.806 58 E CB -0.187 29.527 29.700 0.024 0.000 0.750 58 E HN 0.681 nan 8.360 nan 0.000 0.458 59 A N 1.226 124.061 122.820 0.026 0.000 1.873 59 A HA -0.213 4.107 4.320 0.000 0.000 0.215 59 A C 1.956 179.556 177.584 0.026 0.000 1.186 59 A CA 1.621 53.669 52.037 0.019 0.000 0.616 59 A CB -0.525 18.485 19.000 0.018 0.000 0.823 59 A HN 0.346 nan 8.150 nan 0.000 0.442 60 E N -0.141 120.090 120.200 0.051 0.000 2.077 60 E HA -0.145 4.205 4.350 0.000 0.000 0.193 60 E C 2.318 178.948 176.600 0.049 0.000 0.989 60 E CA 0.979 57.429 56.400 0.084 0.000 0.800 60 E CB -0.309 29.493 29.700 0.172 0.000 0.746 60 E HN 0.621 nan 8.360 nan 0.000 0.452 61 A N 1.885 124.721 122.820 0.027 0.000 1.877 61 A HA -0.222 4.098 4.320 0.000 0.000 0.216 61 A C 2.096 179.662 177.584 -0.029 0.000 1.186 61 A CA 1.572 53.605 52.037 -0.008 0.000 0.620 61 A CB -0.392 18.619 19.000 0.017 0.000 0.822 61 A HN 0.057 nan 8.150 nan 0.000 0.443 62 K N -0.332 120.051 120.400 -0.028 0.000 2.063 62 K HA -0.126 4.194 4.320 0.000 0.000 0.208 62 K C 2.174 178.716 176.600 -0.096 0.000 1.048 62 K CA 1.211 57.462 56.287 -0.061 0.000 0.928 62 K CB -0.318 32.163 32.500 -0.032 0.000 0.713 62 K HN 0.388 nan 8.250 nan 0.000 0.442 63 A N 1.465 124.251 122.820 -0.056 0.000 1.858 63 A HA -0.158 4.162 4.320 0.000 0.000 0.216 63 A C 2.141 179.672 177.584 -0.088 0.000 1.190 63 A CA 1.348 53.354 52.037 -0.052 0.000 0.617 63 A CB -0.732 18.263 19.000 -0.007 0.000 0.827 63 A HN 0.324 nan 8.150 nan 0.000 0.443 64 L N -0.738 120.442 121.223 -0.072 0.000 2.043 64 L HA -0.276 4.064 4.340 0.000 0.000 0.212 64 L C 3.060 179.703 176.870 -0.379 0.000 1.075 64 L CA 1.292 56.096 54.840 -0.060 0.000 0.752 64 L CB -0.440 41.680 42.059 0.100 0.000 0.891 64 L HN 0.471 nan 8.230 nan 0.000 0.432 65 A N -0.534 121.842 122.820 -0.739 0.000 2.015 65 A HA -0.185 4.135 4.320 0.000 0.000 0.219 65 A C 2.072 179.327 177.584 -0.547 0.000 1.163 65 A CA 1.425 52.707 52.037 -1.258 0.000 0.646 65 A CB -0.340 18.102 19.000 -0.930 0.000 0.806 65 A HN 0.513 nan 8.150 nan 0.000 0.448 66 E N -0.128 119.892 120.200 -0.300 0.000 2.285 66 E HA -0.112 4.238 4.350 0.000 0.000 0.194 66 E C 1.432 177.967 176.600 -0.108 0.000 0.997 66 E CA 0.666 56.972 56.400 -0.157 0.000 0.845 66 E CB -0.128 29.511 29.700 -0.102 0.000 0.782 66 E HN 0.708 nan 8.360 nan 0.000 0.491 67 E N 0.712 120.847 120.200 -0.109 0.000 2.401 67 E HA -0.071 4.279 4.350 0.000 0.000 0.199 67 E C -0.017 176.560 176.600 -0.038 0.000 1.023 67 E CA 0.348 56.715 56.400 -0.055 0.000 0.859 67 E CB 0.294 29.974 29.700 -0.033 0.000 0.780 67 E HN -0.002 nan 8.360 nan 0.000 0.523 68 V N 1.676 121.558 119.914 -0.054 0.000 2.513 68 V HA 0.180 4.300 4.120 0.000 0.000 0.299 68 V C 0.004 176.094 176.094 -0.007 0.000 1.035 68 V CA -0.828 61.469 62.300 -0.006 0.000 0.889 68 V CB 2.034 33.891 31.823 0.055 0.000 0.988 68 V HN -0.034 nan 8.190 nan 0.000 0.440 69 E N 2.731 122.937 120.200 0.010 0.000 2.156 69 E HA 0.479 4.829 4.350 0.000 0.000 0.279 69 E C -0.533 176.078 176.600 0.018 0.000 0.965 69 E CA -0.198 56.209 56.400 0.013 0.000 0.789 69 E CB 2.264 31.972 29.700 0.015 0.000 1.098 69 E HN 0.619 nan 8.360 nan 0.000 0.397 70 V N 1.123 121.044 119.914 0.011 0.000 2.994 70 V HA 0.408 4.528 4.120 0.000 0.000 0.318 70 V C -0.345 175.715 176.094 -0.057 0.000 1.085 70 V CA -0.870 61.430 62.300 0.001 0.000 0.998 70 V CB 1.952 33.787 31.823 0.020 0.000 1.063 70 V HN 0.654 nan 8.190 nan 0.000 0.447 71 Q N 2.372 122.122 119.800 -0.083 0.000 2.390 71 Q HA 0.341 4.681 4.340 0.000 0.000 0.249 71 Q C -0.983 174.854 176.000 -0.272 0.000 0.996 71 Q CA -0.432 55.271 55.803 -0.167 0.000 0.899 71 Q CB 0.933 29.609 28.738 -0.103 0.000 1.216 71 Q HN 0.959 nan 8.270 nan 0.000 0.465 72 D N 1.967 122.034 120.400 -0.554 0.000 2.487 72 D HA 0.849 5.489 4.640 0.000 0.000 0.262 72 D C -0.277 175.514 176.300 -0.847 0.000 1.130 72 D CA 0.430 54.047 54.000 -0.638 0.000 1.038 72 D CB 1.681 42.087 40.800 -0.656 0.000 1.142 72 D HN 0.765 nan 8.370 nan 0.000 0.575 73 G N -0.098 108.430 108.800 -0.453 0.000 2.361 73 G HA2 0.205 4.165 3.960 0.000 0.000 0.331 73 G HA3 0.205 4.165 3.960 0.000 0.000 0.331 73 G C -2.668 172.238 174.900 0.009 0.000 1.324 73 G CA -0.676 44.360 45.100 -0.106 0.000 0.984 73 G HN 0.513 nan 8.290 nan 0.000 0.586 74 P HA 0.525 nan 4.420 nan 0.000 0.276 74 P C -0.684 176.752 177.300 0.227 0.000 1.261 74 P CA -0.022 63.159 63.100 0.134 0.000 0.800 74 P CB 1.190 32.938 31.700 0.081 0.000 1.066 75 D N -1.460 119.083 120.400 0.238 0.000 2.560 75 D HA 0.093 4.733 4.640 0.000 0.000 0.277 75 D C 1.179 177.516 176.300 0.062 0.000 1.194 75 D CA -0.433 53.654 54.000 0.145 0.000 1.092 75 D CB -0.054 40.758 40.800 0.018 0.000 1.169 75 D HN 0.348 nan 8.370 nan 0.000 0.607 76 E N -0.732 119.474 120.200 0.010 0.000 2.086 76 E HA -0.179 4.171 4.350 0.000 0.000 0.200 76 E C 0.679 177.288 176.600 0.015 0.000 1.012 76 E CA 1.180 57.583 56.400 0.005 0.000 0.812 76 E CB -0.236 29.454 29.700 -0.017 0.000 0.743 76 E HN 0.380 nan 8.360 nan 0.000 0.453 77 N N -0.232 118.478 118.700 0.017 0.000 2.295 77 N HA 0.069 4.809 4.740 0.000 0.000 0.221 77 N C 0.211 175.741 175.510 0.034 0.000 1.129 77 N CA 0.635 53.698 53.050 0.021 0.000 0.836 77 N CB 1.236 39.732 38.487 0.014 0.000 1.040 77 N HN 0.164 nan 8.380 nan 0.000 0.494 78 G N 1.379 110.208 108.800 0.048 0.000 2.333 78 G HA2 -0.230 3.730 3.960 0.000 0.000 0.296 78 G HA3 -0.230 3.730 3.960 0.000 0.000 0.296 78 G C -0.469 174.471 174.900 0.068 0.000 1.059 78 G CA 0.088 45.221 45.100 0.056 0.000 1.050 78 G HN 0.207 nan 8.290 nan 0.000 0.508 79 E N -0.497 119.764 120.200 0.103 0.000 2.222 79 E HA 0.538 4.888 4.350 0.000 0.000 0.267 79 E C 0.922 177.644 176.600 0.204 0.000 0.884 79 E CA -0.809 55.663 56.400 0.121 0.000 0.764 79 E CB 1.678 31.441 29.700 0.105 0.000 1.169 79 E HN 0.340 nan 8.360 nan 0.000 0.413 80 L N 2.829 124.129 121.223 0.129 0.000 2.464 80 L HA 0.410 4.750 4.340 0.000 0.000 0.264 80 L C 0.196 177.178 176.870 0.186 0.000 1.199 80 L CA -0.191 54.688 54.840 0.065 0.000 0.818 80 L CB 0.056 42.112 42.059 -0.005 0.000 1.102 80 L HN 0.503 nan 8.230 nan 0.000 0.473 81 F N -1.184 118.773 119.950 0.011 0.000 2.773 81 F HA 0.604 5.131 4.527 0.000 0.000 0.314 81 F C -1.144 174.662 175.800 0.011 0.000 1.160 81 F CA -1.465 56.541 58.000 0.010 0.000 0.920 81 F CB 0.887 39.892 39.000 0.008 0.000 1.323 81 F HN 0.058 nan 8.300 nan 0.000 0.457 82 M N 2.004 121.760 119.600 0.259 0.000 2.471 82 M HA 0.677 5.157 4.480 0.000 0.000 0.309 82 M C -0.455 175.993 176.300 0.247 0.000 1.186 82 M CA -0.389 54.989 55.300 0.129 0.000 1.008 82 M CB 1.648 34.304 32.600 0.093 0.000 1.551 82 M HN 0.922 nan 8.290 nan 0.000 0.477 83 R N 0.299 120.869 120.500 0.117 0.000 2.687 83 R HA 0.626 4.966 4.340 0.000 0.000 0.265 83 R C -3.249 173.084 176.300 0.055 0.000 1.048 83 R CA -1.395 54.783 56.100 0.129 0.000 0.884 83 R CB 1.215 31.620 30.300 0.175 0.000 1.258 83 R HN 0.323 nan 8.270 nan 0.000 0.469 84 P HA 0.115 nan 4.420 nan 0.000 0.275 84 P C -0.012 177.280 177.300 -0.014 0.000 1.227 84 P CA 0.099 63.201 63.100 0.003 0.000 0.781 84 P CB 1.092 32.790 31.700 -0.004 0.000 0.906 85 G N 3.111 111.881 108.800 -0.050 0.000 2.544 85 G HA2 0.246 4.206 3.960 0.000 0.000 0.242 85 G HA3 0.246 4.206 3.960 0.000 0.000 0.242 85 G C -0.329 174.508 174.900 -0.105 0.000 1.247 85 G CA -0.429 44.627 45.100 -0.074 0.000 0.840 85 G HN 0.438 nan 8.290 nan 0.000 0.578 86 K N 0.525 120.888 120.400 -0.061 0.000 2.306 86 K HA 0.358 4.678 4.320 0.000 0.000 0.236 86 K C 1.451 178.030 176.600 -0.036 0.000 1.013 86 K CA -0.850 55.409 56.287 -0.047 0.000 0.857 86 K CB 2.355 34.855 32.500 0.000 0.000 1.214 86 K HN 0.452 nan 8.250 nan 0.000 0.449 87 I N -1.734 118.827 120.570 -0.015 0.000 2.916 87 I HA -0.172 3.998 4.170 0.000 0.000 0.267 87 I C 1.378 177.529 176.117 0.057 0.000 1.263 87 I CA 1.168 62.498 61.300 0.051 0.000 1.471 87 I CB -0.268 37.753 38.000 0.035 0.000 1.089 87 I HN 0.475 nan 8.210 nan 0.000 0.468 88 S N -0.672 115.046 115.700 0.030 0.000 2.603 88 S HA 0.108 4.578 4.470 0.000 0.000 0.220 88 S C 0.405 175.011 174.600 0.010 0.000 0.967 88 S CA -0.393 57.807 58.200 0.001 0.000 0.920 88 S CB -0.565 62.654 63.200 0.031 0.000 0.773 88 S HN 0.394 nan 8.310 nan 0.000 0.529 89 D N 1.026 121.485 120.400 0.098 0.000 2.253 89 D HA 0.379 5.019 4.640 0.000 0.000 0.249 89 D C -0.648 175.720 176.300 0.114 0.000 1.049 89 D CA -0.193 53.928 54.000 0.203 0.000 0.929 89 D CB 0.596 41.558 40.800 0.269 0.000 1.176 89 D HN 0.203 nan 8.370 nan 0.000 0.437 90 Y N 0.102 120.461 120.300 0.098 0.000 2.403 90 Y HA 0.236 4.786 4.550 -0.000 0.000 0.323 90 Y C 0.726 176.674 175.900 0.081 0.000 1.226 90 Y CA -0.887 57.168 58.100 -0.075 0.000 1.235 90 Y CB 0.410 38.788 38.460 -0.136 0.000 1.248 90 Y HN 0.160 nan 8.280 nan 0.000 0.489 91 F N 2.182 122.112 119.950 -0.032 0.000 2.629 91 F HA 0.084 4.611 4.527 -0.000 0.000 0.377 91 F C -1.828 174.061 175.800 0.148 0.000 1.101 91 F CA -2.721 55.272 58.000 -0.011 0.000 1.301 91 F CB -0.854 38.187 39.000 0.069 0.000 1.062 91 F HN 0.213 nan 8.300 nan 0.000 0.583 92 P HA 0.089 nan 4.420 nan 0.000 0.267 92 P C -0.628 176.769 177.300 0.161 0.000 1.205 92 P CA -0.228 63.006 63.100 0.222 0.000 0.765 92 P CB 0.426 32.233 31.700 0.178 0.000 0.828 93 K N 4.738 125.207 120.400 0.115 0.000 2.270 93 K HA 0.142 4.462 4.320 0.000 0.000 0.276 93 K C -1.568 175.028 176.600 -0.007 0.000 1.023 93 K CA -1.139 55.202 56.287 0.089 0.000 0.955 93 K CB 0.094 32.645 32.500 0.085 0.000 0.975 93 K HN 0.327 nan 8.250 nan 0.000 0.471 94 P HA -0.021 nan 4.420 nan 0.000 0.227 94 P C -0.945 175.929 177.300 -0.710 0.000 1.161 94 P CA 0.881 63.718 63.100 -0.438 0.000 0.788 94 P CB 0.318 31.685 31.700 -0.555 0.000 0.822 95 Y N -3.203 117.111 120.300 0.024 0.000 2.581 95 Y HA 0.356 4.906 4.550 -0.000 0.000 0.345 95 Y C -1.747 174.165 175.900 0.019 0.000 1.036 95 Y CA -2.316 55.793 58.100 0.015 0.000 1.042 95 Y CB 0.069 38.534 38.460 0.009 0.000 1.289 95 Y HN -0.323 nan 8.280 nan 0.000 0.471 96 P HA 0.005 nan 4.420 nan 0.000 0.218 96 P C -0.989 176.362 177.300 0.085 0.000 1.152 96 P CA 1.174 64.332 63.100 0.096 0.000 0.826 96 P CB 0.311 32.054 31.700 0.072 0.000 0.790 97 N N -4.497 114.260 118.700 0.095 0.000 2.710 97 N HA 0.148 4.888 4.740 0.000 0.000 0.257 97 N C -2.629 172.900 175.510 0.033 0.000 1.327 97 N CA -2.039 51.045 53.050 0.057 0.000 0.861 97 N CB -0.030 38.477 38.487 0.034 0.000 1.532 97 N HN -0.292 nan 8.380 nan 0.000 0.499 98 P HA -0.252 nan 4.420 nan 0.000 0.218 98 P C 0.477 177.738 177.300 -0.064 0.000 1.154 98 P CA 1.730 64.813 63.100 -0.028 0.000 0.872 98 P CB 0.319 32.016 31.700 -0.005 0.000 0.790 99 E N 0.333 120.514 120.200 -0.032 0.000 2.114 99 E HA -0.178 4.172 4.350 0.000 0.000 0.199 99 E C 2.333 178.899 176.600 -0.056 0.000 1.008 99 E CA 1.974 58.353 56.400 -0.034 0.000 0.810 99 E CB -1.296 28.398 29.700 -0.011 0.000 0.739 99 E HN 0.315 nan 8.360 nan 0.000 0.456 100 A N 0.822 123.616 122.820 -0.043 0.000 1.873 100 A HA -0.003 4.317 4.320 0.000 0.000 0.215 100 A C 2.387 179.840 177.584 -0.218 0.000 1.186 100 A CA 1.852 53.868 52.037 -0.035 0.000 0.616 100 A CB -0.971 18.074 19.000 0.076 0.000 0.823 100 A HN 0.287 nan 8.150 nan 0.000 0.442 101 A N -0.061 122.493 122.820 -0.442 0.000 1.873 101 A HA -0.228 4.092 4.320 0.000 0.000 0.218 101 A C 2.260 179.482 177.584 -0.603 0.000 1.193 101 A CA 1.792 53.157 52.037 -1.119 0.000 0.629 101 A CB -0.574 17.953 19.000 -0.788 0.000 0.826 101 A HN 0.544 nan 8.150 nan 0.000 0.447 102 R N -0.756 119.564 120.500 -0.301 0.000 2.083 102 R HA -0.143 4.197 4.340 0.000 0.000 0.237 102 R C 2.511 178.728 176.300 -0.137 0.000 1.137 102 R CA 1.300 57.297 56.100 -0.171 0.000 0.951 102 R CB -0.563 29.680 30.300 -0.094 0.000 0.851 102 R HN 0.539 nan 8.270 nan 0.000 0.434 103 A N 1.112 123.859 122.820 -0.120 0.000 1.948 103 A HA -0.159 4.161 4.320 0.000 0.000 0.220 103 A C 2.154 179.702 177.584 -0.060 0.000 1.177 103 A CA 1.906 53.903 52.037 -0.066 0.000 0.636 103 A CB -0.505 18.471 19.000 -0.040 0.000 0.815 103 A HN 0.430 nan 8.150 nan 0.000 0.449 104 A N -1.516 121.242 122.820 -0.104 0.000 2.278 104 A HA 0.176 4.496 4.320 0.000 0.000 0.212 104 A C 0.923 178.480 177.584 -0.045 0.000 1.213 104 A CA 0.328 52.345 52.037 -0.033 0.000 0.840 104 A CB -0.151 18.905 19.000 0.093 0.000 0.866 104 A HN 0.485 nan 8.150 nan 0.000 0.489 105 N N 0.804 119.450 118.700 -0.089 0.000 2.475 105 N HA 0.048 4.788 4.740 0.000 0.000 0.272 105 N C -0.891 174.595 175.510 -0.040 0.000 1.482 105 N CA -0.221 52.790 53.050 -0.065 0.000 0.863 105 N CB 0.397 38.821 38.487 -0.106 0.000 1.400 105 N HN 0.279 nan 8.380 nan 0.000 0.489 106 N N 0.671 119.356 118.700 -0.025 0.000 2.783 106 N HA -0.163 4.577 4.740 0.000 0.000 0.247 106 N C 0.897 176.400 175.510 -0.011 0.000 1.089 106 N CA 1.055 54.101 53.050 -0.006 0.000 0.690 106 N CB -1.381 37.114 38.487 0.015 0.000 0.991 106 N HN 0.614 nan 8.380 nan 0.000 0.552 107 G N -1.782 107.001 108.800 -0.029 0.000 2.196 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.268 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.268 107 G C 0.345 175.232 174.900 -0.022 0.000 0.975 107 G CA 1.275 46.360 45.100 -0.025 0.000 0.648 107 G HN 1.162 nan 8.290 nan 0.000 0.538 108 A N -0.792 122.010 122.820 -0.031 0.000 2.279 108 A HA 0.836 5.156 4.320 0.000 0.000 0.303 108 A C -0.254 177.301 177.584 -0.049 0.000 1.108 108 A CA -0.246 51.779 52.037 -0.020 0.000 0.830 108 A CB 1.335 20.323 19.000 -0.019 0.000 1.106 108 A HN 1.345 nan 8.150 nan 0.000 0.493 109 L N 2.819 124.033 121.223 -0.016 0.000 2.377 109 L HA 0.506 4.846 4.340 0.000 0.000 0.270 109 L C -2.371 174.512 176.870 0.021 0.000 0.991 109 L CA -1.980 52.844 54.840 -0.027 0.000 0.851 109 L CB 1.653 43.712 42.059 -0.001 0.000 1.218 109 L HN 0.478 nan 8.230 nan 0.000 0.420 110 P HA 0.279 nan 4.420 nan 0.000 0.275 110 P C -2.666 174.750 177.300 0.192 0.000 1.276 110 P CA -1.113 62.003 63.100 0.026 0.000 0.782 110 P CB 0.216 31.692 31.700 -0.374 0.000 0.851 111 P HA 0.002 nan 4.420 nan 0.000 0.269 111 P C -0.195 177.295 177.300 0.316 0.000 1.217 111 P CA 0.116 63.370 63.100 0.255 0.000 0.783 111 P CB 0.719 32.544 31.700 0.207 0.000 0.898 112 D N 0.734 121.273 120.400 0.233 0.000 2.424 112 D HA 0.038 4.678 4.640 0.000 0.000 0.244 112 D C 0.898 177.301 176.300 0.171 0.000 1.134 112 D CA -0.158 53.981 54.000 0.232 0.000 0.881 112 D CB 0.146 41.079 40.800 0.221 0.000 1.191 112 D HN 0.236 nan 8.370 nan 0.000 0.445 113 L N 2.906 124.202 121.223 0.121 0.000 2.611 113 L HA 0.048 4.388 4.340 0.000 0.000 0.229 113 L C 1.947 178.775 176.870 -0.070 0.000 1.137 113 L CA -0.156 54.683 54.840 -0.003 0.000 0.901 113 L CB -0.175 41.839 42.059 -0.075 0.000 1.098 113 L HN 0.427 nan 8.230 nan 0.000 0.456 114 S N -0.198 115.491 115.700 -0.020 0.000 2.359 114 S HA -0.173 4.297 4.470 0.000 0.000 0.224 114 S C 1.029 175.359 174.600 -0.451 0.000 1.035 114 S CA 1.591 59.675 58.200 -0.193 0.000 1.018 114 S CB -0.182 63.039 63.200 0.035 0.000 0.876 114 S HN 0.458 nan 8.310 nan 0.000 0.448 115 Y N -0.374 119.850 120.300 -0.126 0.000 2.720 115 Y HA 0.404 4.954 4.550 -0.000 0.000 0.268 115 Y C 1.195 177.026 175.900 -0.115 0.000 1.142 115 Y CA -0.748 57.255 58.100 -0.161 0.000 1.193 115 Y CB -0.012 38.328 38.460 -0.199 0.000 1.176 115 Y HN 0.108 nan 8.280 nan 0.000 0.542 116 I N 0.559 121.132 120.570 0.004 0.000 2.163 116 I HA -0.244 3.926 4.170 0.000 0.000 0.243 116 I C 2.285 178.405 176.117 0.005 0.000 1.085 116 I CA 1.768 63.077 61.300 0.016 0.000 1.347 116 I CB -0.355 37.648 38.000 0.005 0.000 1.044 116 I HN 0.177 nan 8.210 nan 0.000 0.408 117 V N -0.874 119.020 119.914 -0.034 0.000 3.330 117 V HA -0.074 4.046 4.120 0.000 0.000 0.273 117 V C 1.417 177.485 176.094 -0.043 0.000 1.179 117 V CA 1.847 64.125 62.300 -0.035 0.000 1.174 117 V CB -1.259 30.505 31.823 -0.097 0.000 0.794 117 V HN 0.473 nan 8.190 nan 0.000 0.527 118 N N 0.195 118.873 118.700 -0.036 0.000 2.171 118 N HA 0.397 5.137 4.740 0.000 0.000 0.212 118 N C 1.377 176.835 175.510 -0.087 0.000 1.184 118 N CA 0.865 53.882 53.050 -0.056 0.000 0.888 118 N CB 1.132 39.605 38.487 -0.024 0.000 1.038 118 N HN 0.586 nan 8.380 nan 0.000 0.517 119 A N 0.181 122.964 122.820 -0.062 0.000 2.308 119 A HA 0.250 4.570 4.320 0.000 0.000 0.217 119 A C 0.491 178.002 177.584 -0.121 0.000 1.216 119 A CA 0.333 52.321 52.037 -0.083 0.000 0.864 119 A CB 0.405 19.390 19.000 -0.024 0.000 0.902 119 A HN -0.103 nan 8.150 nan 0.000 0.499 120 R N 0.128 120.547 120.500 -0.134 0.000 2.628 120 R HA 0.349 4.689 4.340 0.000 0.000 0.288 120 R C -1.513 174.656 176.300 -0.218 0.000 0.980 120 R CA -0.625 55.356 56.100 -0.198 0.000 0.891 120 R CB 0.685 30.896 30.300 -0.148 0.000 1.188 120 R HN 0.446 nan 8.270 nan 0.000 0.450 121 H N -0.081 118.857 119.070 -0.220 0.000 2.928 121 H HA 0.227 4.783 4.556 0.000 0.000 0.338 121 H C 1.483 176.734 175.328 -0.128 0.000 1.047 121 H CA 2.221 58.175 56.048 -0.157 0.000 1.435 121 H CB 0.700 30.362 29.762 -0.166 0.000 1.428 121 H HN 0.942 nan 8.280 nan 0.000 0.590 122 G N 1.345 110.206 108.800 0.101 0.000 2.345 122 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 122 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 122 G C 0.979 175.976 174.900 0.162 0.000 1.058 122 G CA 0.282 45.479 45.100 0.162 0.000 0.632 122 G HN 1.409 nan 8.290 nan 0.000 0.508 123 G N 1.113 109.983 108.800 0.116 0.000 2.574 123 G HA2 -0.171 3.789 3.960 0.000 0.000 0.286 123 G HA3 -0.171 3.789 3.960 0.000 0.000 0.286 123 G C 1.149 176.103 174.900 0.090 0.000 1.212 123 G CA 1.816 46.955 45.100 0.064 0.000 0.979 123 G HN 1.669 nan 8.290 nan 0.000 0.557 124 E N 0.585 120.733 120.200 -0.087 0.000 2.085 124 E HA -0.165 4.185 4.350 0.000 0.000 0.194 124 E C 1.769 178.475 176.600 0.177 0.000 0.994 124 E CA 1.981 58.269 56.400 -0.186 0.000 0.801 124 E CB -0.570 28.551 29.700 -0.965 0.000 0.743 124 E HN 0.546 nan 8.360 nan 0.000 0.453 125 D N 0.305 120.903 120.400 0.330 0.000 2.158 125 D HA -0.170 4.470 4.640 0.000 0.000 0.197 125 D C 1.738 178.264 176.300 0.376 0.000 0.995 125 D CA 1.145 55.468 54.000 0.538 0.000 0.846 125 D CB -0.426 40.700 40.800 0.543 0.000 0.941 125 D HN 0.328 nan 8.370 nan 0.000 0.456 126 Y N 1.318 121.720 120.300 0.170 0.000 2.114 126 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 126 Y C 2.300 178.243 175.900 0.071 0.000 1.119 126 Y CA 1.087 59.244 58.100 0.095 0.000 1.108 126 Y CB -0.681 37.838 38.460 0.099 0.000 0.995 126 Y HN -0.215 nan 8.280 nan 0.000 0.491 127 V N 0.803 120.726 119.914 0.015 0.000 2.277 127 V HA -0.381 3.739 4.120 0.000 0.000 0.253 127 V C 2.275 178.320 176.094 -0.081 0.000 1.067 127 V CA 2.409 64.653 62.300 -0.094 0.000 1.047 127 V CB -1.166 30.697 31.823 0.067 0.000 0.649 127 V HN 0.570 nan 8.190 nan 0.000 0.447 128 F N 1.065 120.954 119.950 -0.101 0.000 2.051 128 F HA -0.204 4.323 4.527 0.000 0.000 0.296 128 F C 2.683 178.336 175.800 -0.245 0.000 1.122 128 F CA 2.114 60.029 58.000 -0.142 0.000 1.201 128 F CB -0.438 38.448 39.000 -0.190 0.000 0.978 128 F HN 0.074 nan 8.300 nan 0.000 0.472 129 S N 0.818 116.464 115.700 -0.091 0.000 2.380 129 S HA -0.267 4.203 4.470 0.000 0.000 0.229 129 S C 1.949 176.278 174.600 -0.452 0.000 1.043 129 S CA 1.683 59.656 58.200 -0.378 0.000 1.038 129 S CB -0.813 61.873 63.200 -0.857 0.000 0.872 129 S HN 0.482 nan 8.310 nan 0.000 0.456 130 L N 1.260 122.204 121.223 -0.466 0.000 2.056 130 L HA -0.000 4.340 4.340 0.000 0.000 0.207 130 L C 2.028 178.743 176.870 -0.258 0.000 1.078 130 L CA 1.388 56.018 54.840 -0.350 0.000 0.749 130 L CB -0.286 41.464 42.059 -0.515 0.000 0.901 130 L HN 0.269 nan 8.230 nan 0.000 0.433 131 L N -0.666 120.431 121.223 -0.210 0.000 2.017 131 L HA -0.169 4.171 4.340 0.000 0.000 0.208 131 L C 2.265 179.116 176.870 -0.032 0.000 1.073 131 L CA 1.864 56.659 54.840 -0.074 0.000 0.745 131 L CB -1.013 40.962 42.059 -0.141 0.000 0.894 131 L HN 0.504 nan 8.230 nan 0.000 0.432 132 T N -3.913 110.512 114.554 -0.215 0.000 3.219 132 T HA 0.107 4.457 4.350 0.000 0.000 0.249 132 T C 1.251 175.969 174.700 0.030 0.000 1.099 132 T CA 0.411 62.426 62.100 -0.141 0.000 0.988 132 T CB 0.147 68.792 68.868 -0.371 0.000 0.999 132 T HN 0.316 nan 8.240 nan 0.000 0.550 133 G N -0.257 108.581 108.800 0.062 0.000 3.393 133 G HA2 0.307 4.267 3.960 0.000 0.000 0.255 133 G HA3 0.307 4.267 3.960 0.000 0.000 0.255 133 G C -0.271 174.700 174.900 0.119 0.000 1.097 133 G CA -0.615 44.590 45.100 0.174 0.000 0.780 133 G HN 0.497 nan 8.290 nan 0.000 0.540 134 Y N 0.460 120.825 120.300 0.108 0.000 2.457 134 Y HA 0.374 4.924 4.550 0.000 0.000 0.341 134 Y C 1.234 177.219 175.900 0.142 0.000 1.240 134 Y CA -0.252 57.920 58.100 0.121 0.000 1.437 134 Y CB 0.650 39.170 38.460 0.101 0.000 1.328 134 Y HN 0.367 nan 8.280 nan 0.000 0.588 135 C N -1.085 118.433 119.300 0.364 0.000 3.211 135 C HA 0.320 4.780 4.460 0.000 0.000 0.350 135 C C -1.559 173.589 174.990 0.262 0.000 1.413 135 C CA -1.480 57.693 59.018 0.257 0.000 1.203 135 C CB 0.925 28.783 27.740 0.197 0.000 1.506 135 C HN 0.703 nan 8.230 nan 0.000 0.448 136 D N 3.028 123.490 120.400 0.103 0.000 2.345 136 D HA 0.421 5.061 4.640 0.000 0.000 0.247 136 D C -2.083 174.050 176.300 -0.280 0.000 1.108 136 D CA -0.025 53.962 54.000 -0.023 0.000 0.894 136 D CB 1.043 41.821 40.800 -0.036 0.000 1.203 136 D HN 0.587 nan 8.370 nan 0.000 0.430 137 P HA 0.115 nan 4.420 nan 0.000 0.269 137 P C -2.332 174.666 177.300 -0.504 0.000 1.209 137 P CA -0.858 61.623 63.100 -1.033 0.000 0.776 137 P CB 0.011 31.309 31.700 -0.670 0.000 0.876 138 P HA 0.155 nan 4.420 nan 0.000 0.276 138 P C -0.363 176.854 177.300 -0.140 0.000 1.261 138 P CA -0.398 62.584 63.100 -0.196 0.000 0.800 138 P CB 0.412 32.038 31.700 -0.124 0.000 1.066 139 A N -0.138 122.632 122.820 -0.084 0.000 2.561 139 A HA 0.374 4.694 4.320 0.000 0.000 0.234 139 A C 1.473 179.030 177.584 -0.045 0.000 1.055 139 A CA 0.922 52.925 52.037 -0.058 0.000 0.756 139 A CB -1.517 17.460 19.000 -0.039 0.000 0.986 139 A HN 0.949 nan 8.150 nan 0.000 0.505 140 G N 0.521 109.300 108.800 -0.035 0.000 2.253 140 G HA2 -0.181 3.779 3.960 0.000 0.000 0.251 140 G HA3 -0.181 3.779 3.960 0.000 0.000 0.251 140 G C 0.226 175.118 174.900 -0.013 0.000 0.998 140 G CA 0.245 45.334 45.100 -0.019 0.000 0.621 140 G HN 1.589 nan 8.290 nan 0.000 0.524 141 V N 1.590 121.485 119.914 -0.031 0.000 2.472 141 V HA 0.691 4.811 4.120 0.000 0.000 0.290 141 V C 0.614 176.699 176.094 -0.015 0.000 1.037 141 V CA -0.273 62.020 62.300 -0.012 0.000 0.908 141 V CB 1.663 33.467 31.823 -0.031 0.000 0.985 141 V HN 1.182 nan 8.190 nan 0.000 0.454 142 V N 2.747 122.676 119.914 0.026 0.000 2.531 142 V HA 0.661 4.781 4.120 0.000 0.000 0.301 142 V C -0.480 175.657 176.094 0.072 0.000 1.034 142 V CA -0.704 61.614 62.300 0.029 0.000 0.865 142 V CB 1.606 33.441 31.823 0.021 0.000 0.995 142 V HN 0.477 nan 8.190 nan 0.000 0.424 143 V N 6.636 126.600 119.914 0.083 0.000 2.389 143 V HA 0.376 4.496 4.120 0.000 0.000 0.264 143 V C 1.008 177.148 176.094 0.075 0.000 1.049 143 V CA -0.414 61.959 62.300 0.122 0.000 0.932 143 V CB 0.795 32.715 31.823 0.162 0.000 1.011 143 V HN 1.162 nan 8.190 nan 0.000 0.475 144 R N 4.051 124.597 120.500 0.076 0.000 2.698 144 R HA 0.106 4.446 4.340 0.000 0.000 0.266 144 R C 0.371 176.699 176.300 0.046 0.000 1.026 144 R CA -0.286 55.847 56.100 0.054 0.000 1.102 144 R CB 0.718 31.051 30.300 0.055 0.000 0.978 144 R HN 0.771 nan 8.270 nan 0.000 0.436 145 E N 1.147 121.363 120.200 0.028 0.000 2.534 145 E HA -0.064 4.286 4.350 0.000 0.000 0.264 145 E C 0.588 177.207 176.600 0.032 0.000 0.981 145 E CA 1.444 57.853 56.400 0.015 0.000 0.948 145 E CB 0.136 29.842 29.700 0.010 0.000 0.934 145 E HN 0.866 nan 8.360 nan 0.000 0.459 146 G N 3.408 112.225 108.800 0.027 0.000 2.217 146 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 146 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 146 G C 0.112 175.107 174.900 0.160 0.000 0.990 146 G CA 0.302 45.447 45.100 0.075 0.000 0.627 146 G HN 0.445 nan 8.290 nan 0.000 0.522 147 L N 0.763 122.071 121.223 0.143 0.000 2.334 147 L HA 0.660 5.000 4.340 0.000 0.000 0.270 147 L C 0.319 177.352 176.870 0.270 0.000 1.018 147 L CA -1.158 53.828 54.840 0.243 0.000 0.811 147 L CB 1.518 43.669 42.059 0.152 0.000 1.271 147 L HN 0.196 nan 8.230 nan 0.000 0.443 148 H N 0.187 119.312 119.070 0.091 0.000 2.622 148 H HA 0.231 4.787 4.556 0.000 0.000 0.363 148 H C -1.475 173.984 175.328 0.219 0.000 1.151 148 H CA -0.699 55.446 56.048 0.162 0.000 1.184 148 H CB 2.579 32.441 29.762 0.166 0.000 1.643 148 H HN 0.429 nan 8.280 nan 0.000 0.531 149 Y N 2.709 123.165 120.300 0.261 0.000 2.335 149 Y HA 0.087 4.637 4.550 -0.000 0.000 0.331 149 Y C -0.183 175.830 175.900 0.190 0.000 1.094 149 Y CA 0.016 58.228 58.100 0.188 0.000 1.253 149 Y CB 0.438 38.970 38.460 0.120 0.000 1.203 149 Y HN 0.564 nan 8.280 nan 0.000 0.508 150 N N 7.783 126.185 118.700 -0.497 0.000 2.454 150 N HA 0.248 4.988 4.740 0.000 0.000 0.291 150 N C -2.562 172.610 175.510 -0.565 0.000 1.079 150 N CA -1.821 50.967 53.050 -0.435 0.000 0.893 150 N CB 2.729 40.896 38.487 -0.533 0.000 1.512 150 N HN 0.320 nan 8.380 nan 0.000 0.497 151 P HA -0.021 nan 4.420 nan 0.000 0.222 151 P C 0.735 177.894 177.300 -0.235 0.000 1.153 151 P CA 0.870 63.773 63.100 -0.328 0.000 0.798 151 P CB 0.277 31.857 31.700 -0.202 0.000 0.796 152 Y N -1.271 119.006 120.300 -0.038 0.000 2.561 152 Y HA 0.125 4.675 4.550 -0.000 0.000 0.291 152 Y C 1.301 177.317 175.900 0.194 0.000 1.141 152 Y CA 0.001 58.143 58.100 0.070 0.000 1.303 152 Y CB -0.741 37.725 38.460 0.011 0.000 1.015 152 Y HN -0.132 nan 8.280 nan 0.000 0.547 153 F N 3.824 123.819 119.950 0.075 0.000 2.384 153 F HA 0.392 4.919 4.527 0.000 0.000 0.338 153 F C -2.286 173.555 175.800 0.068 0.000 1.103 153 F CA -3.722 54.343 58.000 0.107 0.000 1.157 153 F CB 0.762 39.758 39.000 -0.007 0.000 1.167 153 F HN -0.223 nan 8.300 nan 0.000 0.529 154 P HA 0.206 nan 4.420 nan 0.000 0.271 154 P C 0.296 177.427 177.300 -0.282 0.000 1.233 154 P CA 0.857 63.730 63.100 -0.378 0.000 0.764 154 P CB 0.853 32.309 31.700 -0.407 0.000 0.825 155 G N 3.677 112.438 108.800 -0.064 0.000 2.232 155 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 155 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 155 G C 0.630 175.586 174.900 0.093 0.000 0.996 155 G CA 0.359 45.482 45.100 0.038 0.000 0.626 155 G HN 0.410 nan 8.290 nan 0.000 0.509 156 Q N -2.112 117.737 119.800 0.082 0.000 2.253 156 Q HA -0.194 4.146 4.340 0.000 0.000 0.186 156 Q C 0.883 176.832 176.000 -0.086 0.000 0.624 156 Q CA 2.438 58.171 55.803 -0.117 0.000 1.417 156 Q CB -2.067 26.464 28.738 -0.346 0.000 1.543 156 Q HN 2.241 nan 8.270 nan 0.000 0.809 157 A N 0.428 123.354 122.820 0.177 0.000 2.322 157 A HA 0.673 4.993 4.320 0.000 0.000 0.327 157 A C -0.385 177.261 177.584 0.103 0.000 1.394 157 A CA -0.463 51.667 52.037 0.154 0.000 0.921 157 A CB 0.389 19.497 19.000 0.179 0.000 1.153 157 A HN 0.347 nan 8.150 nan 0.000 0.523 158 I N 2.084 122.576 120.570 -0.129 0.000 2.488 158 I HA 0.539 4.709 4.170 0.000 0.000 0.299 158 I C 1.185 177.183 176.117 -0.197 0.000 0.984 158 I CA -0.347 60.626 61.300 -0.545 0.000 1.250 158 I CB 1.909 39.432 38.000 -0.795 0.000 1.389 158 I HN 0.555 nan 8.210 nan 0.000 0.488 159 G N 6.659 115.325 108.800 -0.223 0.000 3.181 159 G HA2 0.108 4.068 3.960 0.000 0.000 0.219 159 G HA3 0.108 4.068 3.960 0.000 0.000 0.219 159 G C 0.261 175.065 174.900 -0.160 0.000 1.182 159 G CA -0.242 44.803 45.100 -0.091 0.000 0.791 159 G HN 0.521 nan 8.290 nan 0.000 0.537 160 M N 1.723 121.189 119.600 -0.223 0.000 2.227 160 M HA 0.705 5.185 4.480 0.000 0.000 0.335 160 M C -0.104 175.920 176.300 -0.461 0.000 1.053 160 M CA -0.723 54.443 55.300 -0.224 0.000 0.973 160 M CB 1.702 34.271 32.600 -0.052 0.000 1.623 160 M HN 0.022 nan 8.290 nan 0.000 0.434 161 A N 6.245 128.690 122.820 -0.624 0.000 2.407 161 A HA 0.538 4.858 4.320 0.000 0.000 0.248 161 A C -2.491 174.791 177.584 -0.503 0.000 1.082 161 A CA -1.313 50.273 52.037 -0.752 0.000 0.785 161 A CB -0.618 18.197 19.000 -0.309 0.000 1.020 161 A HN 0.626 nan 8.150 nan 0.000 0.489 162 P HA -0.021 nan 4.420 nan 0.000 0.251 162 P C -1.650 175.520 177.300 -0.218 0.000 1.154 162 P CA -0.405 62.269 63.100 -0.710 0.000 0.805 162 P CB 0.137 31.468 31.700 -0.616 0.000 0.759 163 P HA -0.079 nan 4.420 nan 0.000 0.221 163 P C 0.435 177.670 177.300 -0.109 0.000 1.150 163 P CA 1.330 64.394 63.100 -0.060 0.000 0.800 163 P CB 0.203 31.904 31.700 0.000 0.000 0.787 164 I N -2.981 117.532 120.570 -0.096 0.000 2.785 164 I HA 0.673 4.843 4.170 0.000 0.000 0.302 164 I C -1.153 174.920 176.117 -0.073 0.000 1.069 164 I CA -1.771 59.407 61.300 -0.203 0.000 1.045 164 I CB 2.252 40.157 38.000 -0.158 0.000 1.236 164 I HN -0.147 nan 8.210 nan 0.000 0.429 165 Y N 0.582 120.845 120.300 -0.060 0.000 2.592 165 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 165 Y C -0.757 175.108 175.900 -0.057 0.000 1.136 165 Y CA -1.386 56.682 58.100 -0.052 0.000 1.042 165 Y CB 0.507 38.937 38.460 -0.051 0.000 1.325 165 Y HN 0.563 nan 8.280 nan 0.000 0.457 166 N N 2.429 121.243 118.700 0.190 0.000 2.181 166 N HA -0.125 4.615 4.740 0.000 0.000 0.251 166 N C 0.005 175.584 175.510 0.115 0.000 1.234 166 N CA 1.821 54.930 53.050 0.098 0.000 0.835 166 N CB 0.203 38.736 38.487 0.077 0.000 1.082 166 N HN 0.994 nan 8.380 nan 0.000 0.460 167 E N -0.449 119.752 120.200 0.001 0.000 2.885 167 E HA -0.284 4.066 4.350 0.000 0.000 0.267 167 E C 0.950 177.531 176.600 -0.032 0.000 1.100 167 E CA 0.259 56.644 56.400 -0.025 0.000 0.779 167 E CB -1.154 28.555 29.700 0.017 0.000 1.383 167 E HN 0.627 nan 8.360 nan 0.000 0.443 168 I N 0.501 120.996 120.570 -0.124 0.000 2.657 168 I HA -0.117 4.053 4.170 0.000 0.000 0.261 168 I C 0.972 176.944 176.117 -0.241 0.000 1.212 168 I CA 1.087 62.195 61.300 -0.321 0.000 1.453 168 I CB 0.117 37.546 38.000 -0.951 0.000 1.092 168 I HN 0.264 nan 8.210 nan 0.000 0.452 169 L N -2.068 119.014 121.223 -0.236 0.000 2.765 169 L HA 0.586 4.926 4.340 0.000 0.000 0.263 169 L C -1.750 174.972 176.870 -0.247 0.000 1.068 169 L CA -0.973 53.732 54.840 -0.225 0.000 0.903 169 L CB 1.819 43.719 42.059 -0.265 0.000 1.512 169 L HN -0.182 nan 8.230 nan 0.000 0.404 170 E N 0.780 120.864 120.200 -0.193 0.000 2.199 170 E HA 0.374 4.724 4.350 0.000 0.000 0.265 170 E C -1.841 174.714 176.600 -0.074 0.000 0.882 170 E CA -0.521 55.791 56.400 -0.148 0.000 0.759 170 E CB 2.262 31.926 29.700 -0.061 0.000 1.148 170 E HN 0.484 nan 8.360 nan 0.000 0.412 171 Y N 2.163 122.448 120.300 -0.025 0.000 2.480 171 Y HA -0.028 4.522 4.550 0.000 0.000 0.341 171 Y C 1.127 177.017 175.900 -0.017 0.000 1.031 171 Y CA -0.693 57.393 58.100 -0.023 0.000 1.295 171 Y CB 0.419 38.870 38.460 -0.016 0.000 1.162 171 Y HN 0.618 nan 8.280 nan 0.000 0.523 172 D N -0.380 120.110 120.400 0.149 0.000 2.358 172 D HA -0.169 4.471 4.640 0.000 0.000 0.241 172 D C 0.685 177.016 176.300 0.052 0.000 1.094 172 D CA 0.535 54.581 54.000 0.076 0.000 0.907 172 D CB -0.114 40.717 40.800 0.052 0.000 0.893 172 D HN 0.600 nan 8.370 nan 0.000 0.528 173 D N -0.684 119.751 120.400 0.057 0.000 2.395 173 D HA 0.120 4.760 4.640 0.000 0.000 0.213 173 D C 1.379 177.696 176.300 0.028 0.000 1.110 173 D CA 0.098 54.105 54.000 0.012 0.000 0.835 173 D CB -0.349 40.426 40.800 -0.041 0.000 0.965 173 D HN 0.204 nan 8.370 nan 0.000 0.505 174 G N 0.512 109.352 108.800 0.067 0.000 2.212 174 G HA2 -0.222 3.738 3.960 0.000 0.000 0.255 174 G HA3 -0.222 3.738 3.960 0.000 0.000 0.255 174 G C 0.026 174.976 174.900 0.084 0.000 1.062 174 G CA 0.348 45.488 45.100 0.066 0.000 0.815 174 G HN 0.412 nan 8.290 nan 0.000 0.497 175 T N 0.996 115.640 114.554 0.150 0.000 2.875 175 T HA 0.527 4.877 4.350 0.000 0.000 0.284 175 T C -2.259 172.576 174.700 0.226 0.000 0.995 175 T CA -0.995 61.209 62.100 0.173 0.000 1.060 175 T CB 1.921 70.878 68.868 0.147 0.000 0.967 175 T HN 0.032 nan 8.240 nan 0.000 0.476 176 P HA 0.252 nan 4.420 nan 0.000 0.268 176 P C -0.493 176.871 177.300 0.106 0.000 1.282 176 P CA -0.237 62.923 63.100 0.100 0.000 0.880 176 P CB -0.002 31.742 31.700 0.074 0.000 0.971 177 A N 3.456 126.286 122.820 0.016 0.000 3.065 177 A HA 0.169 4.489 4.320 0.000 0.000 0.262 177 A C 1.014 178.563 177.584 -0.059 0.000 1.901 177 A CA -0.019 51.943 52.037 -0.125 0.000 1.475 177 A CB -1.288 17.494 19.000 -0.364 0.000 0.984 177 A HN 0.497 nan 8.150 nan 0.000 0.618 178 T N -2.031 112.536 114.554 0.021 0.000 2.828 178 T HA 0.310 4.660 4.350 0.000 0.000 0.290 178 T C 1.242 175.955 174.700 0.022 0.000 1.019 178 T CA -0.150 61.968 62.100 0.030 0.000 1.031 178 T CB 0.740 69.642 68.868 0.057 0.000 1.001 178 T HN 0.445 nan 8.240 nan 0.000 0.531 179 M N 1.550 121.162 119.600 0.020 0.000 2.080 179 M HA -0.151 4.329 4.480 0.000 0.000 0.260 179 M C 2.330 178.628 176.300 -0.003 0.000 1.068 179 M CA 2.483 57.782 55.300 -0.001 0.000 1.109 179 M CB -0.562 32.045 32.600 0.012 0.000 1.342 179 M HN 0.915 nan 8.290 nan 0.000 0.405 180 S N -0.470 115.246 115.700 0.027 0.000 2.402 180 S HA -0.217 4.253 4.470 0.000 0.000 0.229 180 S C 1.727 176.433 174.600 0.176 0.000 1.021 180 S CA 1.326 59.562 58.200 0.060 0.000 0.974 180 S CB -0.517 62.765 63.200 0.137 0.000 0.800 180 S HN 0.642 nan 8.310 nan 0.000 0.484 181 Q N 1.733 121.625 119.800 0.153 0.000 2.050 181 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 181 Q C 1.892 178.039 176.000 0.246 0.000 0.980 181 Q CA 1.856 57.778 55.803 0.199 0.000 0.840 181 Q CB -0.713 28.148 28.738 0.206 0.000 0.898 181 Q HN 0.690 nan 8.270 nan 0.000 0.424 182 I N 0.337 121.021 120.570 0.190 0.000 2.076 182 I HA -0.342 3.828 4.170 0.000 0.000 0.237 182 I C 2.295 178.521 176.117 0.183 0.000 1.059 182 I CA 1.222 62.633 61.300 0.186 0.000 1.317 182 I CB -0.753 37.256 38.000 0.015 0.000 1.037 182 I HN 0.379 nan 8.210 nan 0.000 0.398 183 A N 0.662 123.544 122.820 0.104 0.000 1.903 183 A HA -0.311 4.009 4.320 0.000 0.000 0.219 183 A C 2.403 180.236 177.584 0.415 0.000 1.191 183 A CA 2.170 54.271 52.037 0.107 0.000 0.638 183 A CB -0.698 18.124 19.000 -0.296 0.000 0.823 183 A HN 0.357 nan 8.150 nan 0.000 0.451 184 K N -0.324 120.416 120.400 0.567 0.000 2.001 184 K HA -0.237 4.083 4.320 0.000 0.000 0.214 184 K C 1.567 178.406 176.600 0.399 0.000 1.050 184 K CA 2.160 58.747 56.287 0.500 0.000 0.934 184 K CB -0.613 32.047 32.500 0.266 0.000 0.718 184 K HN 0.453 nan 8.250 nan 0.000 0.443 185 D N 0.644 121.215 120.400 0.285 0.000 2.106 185 D HA -0.170 4.470 4.640 0.000 0.000 0.191 185 D C 1.940 178.384 176.300 0.240 0.000 0.997 185 D CA 1.146 55.274 54.000 0.214 0.000 0.834 185 D CB -0.492 40.391 40.800 0.137 0.000 0.956 185 D HN 0.089 nan 8.370 nan 0.000 0.448 186 V N 0.423 120.483 119.914 0.244 0.000 2.407 186 V HA -0.251 3.869 4.120 0.000 0.000 0.248 186 V C 2.488 178.749 176.094 0.278 0.000 1.055 186 V CA 1.551 64.006 62.300 0.259 0.000 1.049 186 V CB -0.339 31.602 31.823 0.196 0.000 0.662 186 V HN 0.286 nan 8.190 nan 0.000 0.455 187 C N -0.510 118.943 119.300 0.255 0.000 2.429 187 C HA -0.144 4.316 4.460 0.000 0.000 0.277 187 C C 2.816 177.824 174.990 0.029 0.000 1.262 187 C CA 1.815 60.920 59.018 0.145 0.000 1.733 187 C CB -1.335 26.556 27.740 0.251 0.000 2.010 187 C HN 0.665 nan 8.230 nan 0.000 0.483 188 T N 0.714 115.360 114.554 0.154 0.000 2.720 188 T HA -0.186 4.164 4.350 0.000 0.000 0.268 188 T C 1.444 176.169 174.700 0.042 0.000 1.037 188 T CA 1.746 63.894 62.100 0.080 0.000 1.144 188 T CB -0.412 68.580 68.868 0.207 0.000 0.864 188 T HN 0.571 nan 8.240 nan 0.000 0.444 189 F N 1.864 121.822 119.950 0.013 0.000 2.075 189 F HA -0.013 4.514 4.527 0.000 0.000 0.297 189 F C 1.933 177.779 175.800 0.077 0.000 1.113 189 F CA 1.083 59.115 58.000 0.054 0.000 1.218 189 F CB -0.633 38.425 39.000 0.097 0.000 0.984 189 F HN 0.041 nan 8.300 nan 0.000 0.472 190 L N 0.136 121.307 121.223 -0.086 0.000 2.081 190 L HA -0.264 4.076 4.340 0.000 0.000 0.212 190 L C 2.638 179.335 176.870 -0.289 0.000 1.080 190 L CA 1.635 56.326 54.840 -0.249 0.000 0.754 190 L CB -0.815 41.187 42.059 -0.094 0.000 0.893 190 L HN 0.178 nan 8.230 nan 0.000 0.433 191 R N 0.059 120.403 120.500 -0.260 0.000 2.080 191 R HA -0.251 4.089 4.340 0.000 0.000 0.236 191 R C 2.052 178.180 176.300 -0.286 0.000 1.137 191 R CA 2.003 57.914 56.100 -0.315 0.000 0.943 191 R CB -1.216 28.785 30.300 -0.499 0.000 0.846 191 R HN 0.435 nan 8.270 nan 0.000 0.431 192 W N 0.817 121.846 121.300 -0.451 0.000 2.333 192 W HA -0.110 4.550 4.660 -0.000 0.000 0.316 192 W C 2.048 178.316 176.519 -0.418 0.000 1.215 192 W CA 2.650 59.758 57.345 -0.395 0.000 1.278 192 W CB -0.766 28.480 29.460 -0.357 0.000 1.154 192 W HN 0.229 nan 8.180 nan 0.000 0.486 193 A N 0.602 123.131 122.820 -0.485 0.000 2.024 193 A HA -0.089 4.231 4.320 0.000 0.000 0.220 193 A C 2.040 179.185 177.584 -0.731 0.000 1.164 193 A CA 2.464 54.052 52.037 -0.748 0.000 0.643 193 A CB -1.409 17.186 19.000 -0.675 0.000 0.806 193 A HN 0.481 nan 8.150 nan 0.000 0.451 194 A N -0.128 122.349 122.820 -0.572 0.000 1.930 194 A HA 0.110 4.430 4.320 0.000 0.000 0.215 194 A C 0.898 178.214 177.584 -0.446 0.000 1.176 194 A CA 1.195 52.918 52.037 -0.523 0.000 0.632 194 A CB -0.138 18.685 19.000 -0.295 0.000 0.819 194 A HN 0.711 nan 8.150 nan 0.000 0.445 195 E N -1.980 117.977 120.200 -0.406 0.000 2.934 195 E HA 0.292 4.642 4.350 0.000 0.000 0.343 195 E C -2.638 173.770 176.600 -0.320 0.000 1.148 195 E CA -1.687 54.539 56.400 -0.290 0.000 0.803 195 E CB 0.843 30.469 29.700 -0.123 0.000 1.541 195 E HN 0.019 nan 8.360 nan 0.000 0.380 196 P HA -0.302 nan 4.420 nan 0.000 0.217 196 P C 1.349 178.562 177.300 -0.145 0.000 1.151 196 P CA 1.494 64.239 63.100 -0.590 0.000 0.849 196 P CB 0.157 31.460 31.700 -0.662 0.000 0.787 197 E N -0.711 119.422 120.200 -0.112 0.000 2.333 197 E HA -0.293 4.057 4.350 0.000 0.000 0.198 197 E C 1.746 178.361 176.600 0.025 0.000 1.007 197 E CA 0.963 57.346 56.400 -0.029 0.000 0.845 197 E CB -1.393 28.278 29.700 -0.049 0.000 0.766 197 E HN 0.419 nan 8.360 nan 0.000 0.507 198 H N 2.106 121.148 119.070 -0.047 0.000 2.286 198 H HA -0.234 4.322 4.556 0.000 0.000 0.284 198 H C 0.896 176.250 175.328 0.043 0.000 1.116 198 H CA 2.805 58.850 56.048 -0.006 0.000 1.175 198 H CB -0.055 29.701 29.762 -0.010 0.000 1.347 198 H HN 0.224 nan 8.280 nan 0.000 0.475 199 D N -0.097 120.440 120.400 0.227 0.000 2.097 199 D HA -0.123 4.517 4.640 0.000 0.000 0.197 199 D C 2.499 178.830 176.300 0.052 0.000 0.984 199 D CA 1.237 55.340 54.000 0.172 0.000 0.826 199 D CB -0.496 40.464 40.800 0.266 0.000 0.973 199 D HN 0.556 nan 8.370 nan 0.000 0.460 200 Q N 0.446 120.278 119.800 0.053 0.000 2.124 200 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 200 Q C 2.211 178.202 176.000 -0.014 0.000 0.977 200 Q CA 1.013 56.830 55.803 0.022 0.000 0.850 200 Q CB 0.127 28.881 28.738 0.026 0.000 0.901 200 Q HN 0.082 nan 8.270 nan 0.000 0.429 201 R N 0.507 120.982 120.500 -0.042 0.000 2.083 201 R HA -0.154 4.186 4.340 0.000 0.000 0.237 201 R C 2.041 178.293 176.300 -0.080 0.000 1.137 201 R CA 1.823 57.882 56.100 -0.069 0.000 0.951 201 R CB -0.018 30.220 30.300 -0.103 0.000 0.851 201 R HN 0.241 nan 8.270 nan 0.000 0.434 202 K N -0.141 120.190 120.400 -0.115 0.000 2.057 202 K HA -0.147 4.173 4.320 0.000 0.000 0.206 202 K C 2.256 178.832 176.600 -0.040 0.000 1.050 202 K CA 1.093 57.324 56.287 -0.093 0.000 0.935 202 K CB -0.266 32.161 32.500 -0.123 0.000 0.715 202 K HN 0.152 nan 8.250 nan 0.000 0.439 203 R N 1.099 121.586 120.500 -0.022 0.000 2.105 203 R HA -0.105 4.235 4.340 0.000 0.000 0.239 203 R C 2.205 178.499 176.300 -0.010 0.000 1.135 203 R CA 1.402 57.499 56.100 -0.006 0.000 0.967 203 R CB -0.088 30.215 30.300 0.005 0.000 0.861 203 R HN 0.180 nan 8.270 nan 0.000 0.442 204 M N -0.561 119.029 119.600 -0.016 0.000 2.132 204 M HA -0.072 4.408 4.480 0.000 0.000 0.263 204 M C 2.272 178.562 176.300 -0.017 0.000 1.065 204 M CA 1.743 57.035 55.300 -0.015 0.000 1.122 204 M CB -0.363 32.226 32.600 -0.018 0.000 1.365 204 M HN 0.418 nan 8.290 nan 0.000 0.411 205 G N 0.443 109.228 108.800 -0.024 0.000 2.450 205 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 205 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 205 G C 1.384 176.275 174.900 -0.014 0.000 1.130 205 G CA 0.680 45.766 45.100 -0.022 0.000 0.760 205 G HN 0.339 nan 8.290 nan 0.000 0.557 206 L N 0.618 121.834 121.223 -0.012 0.000 1.976 206 L HA 0.063 4.403 4.340 0.000 0.000 0.209 206 L C 2.761 179.628 176.870 -0.005 0.000 1.071 206 L CA 2.120 56.956 54.840 -0.006 0.000 0.746 206 L CB -0.622 41.435 42.059 -0.003 0.000 0.890 206 L HN 0.123 nan 8.230 nan 0.000 0.432 207 K N -0.941 119.456 120.400 -0.005 0.000 2.074 207 K HA -0.243 4.077 4.320 0.000 0.000 0.209 207 K C 2.131 178.728 176.600 -0.004 0.000 1.048 207 K CA 1.885 58.170 56.287 -0.004 0.000 0.926 207 K CB -0.459 32.039 32.500 -0.003 0.000 0.713 207 K HN 0.398 nan 8.250 nan 0.000 0.444 208 M N 1.386 120.982 119.600 -0.006 0.000 2.117 208 M HA -0.160 4.320 4.480 0.000 0.000 0.262 208 M C 1.900 178.197 176.300 -0.005 0.000 1.065 208 M CA 1.634 56.930 55.300 -0.006 0.000 1.114 208 M CB -0.475 32.119 32.600 -0.009 0.000 1.361 208 M HN 0.157 nan 8.290 nan 0.000 0.408 209 L N 0.074 121.293 121.223 -0.006 0.000 1.976 209 L HA -0.272 4.068 4.340 0.000 0.000 0.209 209 L C 2.566 179.433 176.870 -0.004 0.000 1.071 209 L CA 1.213 56.049 54.840 -0.006 0.000 0.746 209 L CB -0.891 41.165 42.059 -0.006 0.000 0.890 209 L HN 0.316 nan 8.230 nan 0.000 0.432 210 L N -0.549 120.673 121.223 -0.003 0.000 1.978 210 L HA -0.316 4.024 4.340 0.000 0.000 0.218 210 L C 2.600 179.470 176.870 0.000 0.000 1.075 210 L CA 1.356 56.195 54.840 -0.002 0.000 0.767 210 L CB -0.647 41.411 42.059 -0.001 0.000 0.890 210 L HN 0.251 nan 8.230 nan 0.000 0.434 211 I N -0.526 120.045 120.570 0.001 0.000 2.208 211 I HA -0.322 3.848 4.170 0.000 0.000 0.245 211 I C 2.847 178.967 176.117 0.005 0.000 1.097 211 I CA 1.661 62.963 61.300 0.003 0.000 1.363 211 I CB -1.090 36.911 38.000 0.003 0.000 1.051 211 I HN 0.311 nan 8.210 nan 0.000 0.413 212 S N 0.458 116.160 115.700 0.003 0.000 2.370 212 S HA -0.170 4.300 4.470 0.000 0.000 0.226 212 S C 2.240 176.842 174.600 0.005 0.000 1.033 212 S CA 1.573 59.775 58.200 0.003 0.000 1.011 212 S CB -0.139 63.060 63.200 -0.002 0.000 0.852 212 S HN 0.494 nan 8.310 nan 0.000 0.457 213 A N 1.516 124.337 122.820 0.002 0.000 1.865 213 A HA -0.040 4.280 4.320 0.000 0.000 0.217 213 A C 2.187 179.777 177.584 0.009 0.000 1.191 213 A CA 1.798 53.836 52.037 0.001 0.000 0.623 213 A CB -1.098 17.901 19.000 -0.002 0.000 0.826 213 A HN 0.585 nan 8.150 nan 0.000 0.444 214 L N -0.955 120.274 121.223 0.009 0.000 1.989 214 L HA -0.145 4.195 4.340 0.000 0.000 0.211 214 L C 2.267 179.152 176.870 0.025 0.000 1.071 214 L CA 2.138 56.986 54.840 0.013 0.000 0.749 214 L CB -0.639 41.424 42.059 0.008 0.000 0.890 214 L HN 0.308 nan 8.230 nan 0.000 0.431 215 L N -0.768 120.470 121.223 0.025 0.000 2.017 215 L HA -0.173 4.167 4.340 0.000 0.000 0.208 215 L C 2.452 179.353 176.870 0.051 0.000 1.073 215 L CA 2.393 57.254 54.840 0.035 0.000 0.745 215 L CB -1.112 40.963 42.059 0.027 0.000 0.894 215 L HN 0.367 nan 8.230 nan 0.000 0.432 216 T N -1.044 113.535 114.554 0.043 0.000 2.720 216 T HA -0.164 4.186 4.350 0.000 0.000 0.268 216 T C 1.969 176.727 174.700 0.096 0.000 1.037 216 T CA 1.598 63.731 62.100 0.055 0.000 1.144 216 T CB -0.238 68.643 68.868 0.021 0.000 0.864 216 T HN 0.411 nan 8.240 nan 0.000 0.444 217 S N 1.589 117.338 115.700 0.082 0.000 2.343 217 S HA 0.008 4.478 4.470 0.000 0.000 0.219 217 S C 2.079 176.788 174.600 0.181 0.000 1.033 217 S CA 0.928 59.202 58.200 0.124 0.000 1.014 217 S CB -0.660 62.584 63.200 0.074 0.000 0.915 217 S HN 0.342 nan 8.310 nan 0.000 0.435 218 L N 1.162 122.458 121.223 0.122 0.000 1.997 218 L HA -0.190 4.150 4.340 0.000 0.000 0.216 218 L C 2.405 179.384 176.870 0.180 0.000 1.074 218 L CA 1.403 56.322 54.840 0.131 0.000 0.763 218 L CB -0.712 41.392 42.059 0.075 0.000 0.890 218 L HN 0.285 nan 8.230 nan 0.000 0.434 219 L N -1.877 119.434 121.223 0.147 0.000 2.191 219 L HA -0.253 4.087 4.340 0.000 0.000 0.212 219 L C 2.505 179.472 176.870 0.162 0.000 1.103 219 L CA 1.113 56.034 54.840 0.135 0.000 0.769 219 L CB -0.498 41.624 42.059 0.105 0.000 0.908 219 L HN 0.261 nan 8.230 nan 0.000 0.438 220 Y N -0.706 119.639 120.300 0.075 0.000 2.163 220 Y HA -0.372 4.178 4.550 -0.000 0.000 0.288 220 Y C 2.716 178.663 175.900 0.079 0.000 1.136 220 Y CA 1.690 59.824 58.100 0.056 0.000 1.147 220 Y CB -0.253 38.237 38.460 0.051 0.000 0.987 220 Y HN 0.119 nan 8.280 nan 0.000 0.509 221 Y N 0.743 121.046 120.300 0.004 0.000 2.081 221 Y HA -0.390 4.160 4.550 -0.000 0.000 0.280 221 Y C 2.254 178.125 175.900 -0.048 0.000 1.163 221 Y CA 2.325 60.392 58.100 -0.056 0.000 1.135 221 Y CB -0.630 37.840 38.460 0.017 0.000 0.970 221 Y HN 0.170 nan 8.280 nan 0.000 0.498 222 M N 0.050 119.621 119.600 -0.048 0.000 2.108 222 M HA -0.235 4.245 4.480 0.000 0.000 0.261 222 M C 2.347 178.615 176.300 -0.054 0.000 1.066 222 M CA 1.891 57.152 55.300 -0.065 0.000 1.107 222 M CB -0.453 32.189 32.600 0.069 0.000 1.356 222 M HN 0.122 nan 8.290 nan 0.000 0.406 223 K N 0.842 121.208 120.400 -0.057 0.000 2.026 223 K HA -0.152 4.168 4.320 0.000 0.000 0.208 223 K C 1.995 178.586 176.600 -0.015 0.000 1.048 223 K CA 1.546 57.834 56.287 0.001 0.000 0.929 223 K CB -0.185 32.264 32.500 -0.084 0.000 0.713 223 K HN 0.247 nan 8.250 nan 0.000 0.439 224 R N -0.124 120.213 120.500 -0.271 0.000 2.081 224 R HA -0.163 4.177 4.340 0.000 0.000 0.235 224 R C 2.392 178.598 176.300 -0.156 0.000 1.131 224 R CA 1.767 57.706 56.100 -0.269 0.000 0.960 224 R CB -1.250 28.767 30.300 -0.472 0.000 0.856 224 R HN 0.526 nan 8.270 nan 0.000 0.436 225 H N 1.458 120.290 119.070 -0.396 0.000 2.319 225 H HA -0.089 4.467 4.556 0.000 0.000 0.297 225 H C 1.850 177.088 175.328 -0.150 0.000 1.097 225 H CA 1.937 57.777 56.048 -0.347 0.000 1.285 225 H CB 0.227 29.696 29.762 -0.488 0.000 1.368 225 H HN -0.105 nan 8.280 nan 0.000 0.495 226 K N -0.183 120.175 120.400 -0.071 0.000 2.025 226 K HA -0.144 4.176 4.320 0.000 0.000 0.207 226 K C 2.184 178.677 176.600 -0.178 0.000 1.049 226 K CA 1.338 57.545 56.287 -0.135 0.000 0.933 226 K CB -0.814 31.665 32.500 -0.036 0.000 0.714 226 K HN 0.447 nan 8.250 nan 0.000 0.438 227 W N 2.132 123.342 121.300 -0.152 0.000 2.421 227 W HA -0.150 4.510 4.660 -0.000 0.000 0.270 227 W C 2.437 178.877 176.519 -0.132 0.000 1.233 227 W CA 1.584 58.854 57.345 -0.124 0.000 1.226 227 W CB -0.778 28.617 29.460 -0.108 0.000 1.121 227 W HN 0.208 nan 8.180 nan 0.000 0.579 228 S N -0.063 115.637 115.700 -0.001 0.000 2.409 228 S HA -0.298 4.172 4.470 0.000 0.000 0.237 228 S C 1.784 176.346 174.600 -0.064 0.000 1.060 228 S CA 1.940 60.110 58.200 -0.049 0.000 1.052 228 S CB -1.221 61.904 63.200 -0.125 0.000 0.871 228 S HN 0.112 nan 8.310 nan 0.000 0.465 229 V N 1.697 121.538 119.914 -0.122 0.000 2.392 229 V HA -0.121 3.999 4.120 0.000 0.000 0.249 229 V C 2.479 178.518 176.094 -0.092 0.000 1.059 229 V CA 2.016 64.242 62.300 -0.124 0.000 1.051 229 V CB -0.741 30.979 31.823 -0.173 0.000 0.658 229 V HN 0.529 nan 8.190 nan 0.000 0.455 230 L N -1.439 119.734 121.223 -0.083 0.000 2.253 230 L HA 0.049 4.389 4.340 0.000 0.000 0.205 230 L C 2.570 179.462 176.870 0.037 0.000 1.078 230 L CA 0.624 55.441 54.840 -0.039 0.000 0.805 230 L CB -0.533 41.487 42.059 -0.066 0.000 0.963 230 L HN 0.127 nan 8.230 nan 0.000 0.459 231 K N 0.590 121.036 120.400 0.076 0.000 2.103 231 K HA -0.126 4.194 4.320 0.000 0.000 0.207 231 K C 2.254 178.875 176.600 0.034 0.000 1.048 231 K CA 1.885 58.217 56.287 0.075 0.000 0.930 231 K CB -0.271 32.277 32.500 0.080 0.000 0.716 231 K HN 0.396 nan 8.250 nan 0.000 0.444 232 S N 0.185 115.893 115.700 0.013 0.000 2.503 232 S HA 0.000 4.470 4.470 0.000 0.000 0.217 232 S C 1.001 175.600 174.600 -0.001 0.000 0.999 232 S CA -0.345 57.858 58.200 0.004 0.000 0.914 232 S CB -0.012 63.184 63.200 -0.006 0.000 0.782 232 S HN 0.185 nan 8.310 nan 0.000 0.520 233 R N 2.349 122.845 120.500 -0.007 0.000 2.505 233 R HA -0.040 4.300 4.340 0.000 0.000 0.274 233 R C -0.910 175.389 176.300 -0.002 0.000 0.955 233 R CA 0.842 56.935 56.100 -0.011 0.000 1.109 233 R CB 0.220 30.509 30.300 -0.018 0.000 0.890 233 R HN 0.365 nan 8.270 nan 0.000 0.415 234 K N 5.881 126.279 120.400 -0.003 0.000 2.324 234 K HA 0.375 4.695 4.320 0.000 0.000 0.253 234 K C -0.456 176.148 176.600 0.006 0.000 0.932 234 K CA -0.745 55.544 56.287 0.004 0.000 0.799 234 K CB 2.050 34.553 32.500 0.005 0.000 1.154 234 K HN 0.580 nan 8.250 nan 0.000 0.425 235 M N -0.297 119.310 119.600 0.013 0.000 2.619 235 M HA 0.868 5.348 4.480 0.000 0.000 0.297 235 M C -1.508 174.813 176.300 0.035 0.000 1.229 235 M CA -0.923 54.389 55.300 0.020 0.000 0.860 235 M CB 2.472 35.082 32.600 0.016 0.000 1.741 235 M HN 0.614 nan 8.290 nan 0.000 0.462 236 A N 1.356 124.207 122.820 0.053 0.000 2.574 236 A HA 0.676 4.996 4.320 0.000 0.000 0.297 236 A C -2.420 175.250 177.584 0.143 0.000 1.062 236 A CA -0.514 51.570 52.037 0.079 0.000 0.686 236 A CB 1.573 20.602 19.000 0.048 0.000 1.285 236 A HN 0.867 nan 8.150 nan 0.000 0.403 237 Y N 2.279 122.578 120.300 -0.003 0.000 2.417 237 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 237 Y C 0.140 176.038 175.900 -0.003 0.000 0.961 237 Y CA -1.027 57.072 58.100 -0.003 0.000 1.215 237 Y CB 0.850 39.309 38.460 -0.002 0.000 1.120 237 Y HN 0.593 nan 8.280 nan 0.000 0.499 238 R N 7.704 128.123 120.500 -0.134 0.000 3.050 238 R HA 0.270 4.610 4.340 0.000 0.000 0.275 238 R C -2.439 173.674 176.300 -0.311 0.000 1.373 238 R CA -1.532 54.432 56.100 -0.227 0.000 1.612 238 R CB 0.261 30.509 30.300 -0.086 0.000 1.218 238 R HN 0.573 nan 8.270 nan 0.000 0.621 239 P HA 0.183 nan 4.420 nan 0.000 0.272 239 P C -2.227 174.954 177.300 -0.199 0.000 1.223 239 P CA -1.140 61.731 63.100 -0.383 0.000 0.784 239 P CB 0.805 32.190 31.700 -0.525 0.000 0.923 240 P HA -0.062 nan 4.420 nan 0.000 0.236 240 P C 0.127 177.386 177.300 -0.069 0.000 1.172 240 P CA 0.501 63.559 63.100 -0.070 0.000 0.759 240 P CB 0.001 31.676 31.700 -0.041 0.000 0.843 241 K N 0.000 120.345 120.400 -0.091 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 241 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543