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 3h1l_1_Q 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 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 E N -0.132 120.069 120.200 0.002 0.000 2.476 2 E HA 0.280 4.630 4.350 -0.000 0.000 0.196 2 E C 0.440 177.031 176.600 -0.015 0.000 1.029 2 E CA -0.164 56.232 56.400 -0.006 0.000 0.896 2 E CB -0.130 29.567 29.700 -0.004 0.000 1.012 2 E HN 0.423 nan 8.360 nan 0.000 0.475 3 L N -0.815 120.398 121.223 -0.017 0.000 2.303 3 L HA 0.680 5.020 4.340 -0.000 0.000 0.266 3 L C -0.585 176.256 176.870 -0.048 0.000 1.011 3 L CA -1.077 53.741 54.840 -0.036 0.000 0.818 3 L CB 1.574 43.614 42.059 -0.031 0.000 1.326 3 L HN -0.144 nan 8.230 nan 0.000 0.435 4 E N 0.821 120.964 120.200 -0.095 0.000 2.392 4 E HA 0.520 4.870 4.350 -0.000 0.000 0.279 4 E C -1.795 174.697 176.600 -0.181 0.000 0.964 4 E CA -1.018 55.324 56.400 -0.097 0.000 0.777 4 E CB 2.575 32.243 29.700 -0.053 0.000 1.249 4 E HN 0.495 nan 8.360 nan 0.000 0.449 5 L N 1.977 123.160 121.223 -0.066 0.000 2.275 5 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 5 L C -1.119 175.886 176.870 0.225 0.000 1.046 5 L CA -0.141 54.691 54.840 -0.014 0.000 0.805 5 L CB 0.640 42.659 42.059 -0.067 0.000 1.193 5 L HN 0.615 nan 8.230 nan 0.000 0.426 6 H N 5.495 124.704 119.070 0.231 0.000 2.489 6 H HA 0.401 4.957 4.556 -0.000 0.000 0.322 6 H C -1.978 173.532 175.328 0.303 0.000 1.091 6 H CA -1.944 54.251 56.048 0.244 0.000 1.291 6 H CB 0.852 30.699 29.762 0.143 0.000 1.436 6 H HN 0.583 nan 8.280 nan 0.000 0.480 7 P HA 0.036 nan 4.420 nan 0.000 0.270 7 P C -2.447 174.970 177.300 0.195 0.000 1.223 7 P CA -1.068 62.123 63.100 0.152 0.000 0.785 7 P CB 0.675 32.412 31.700 0.061 0.000 0.923 8 P HA 0.331 nan 4.420 nan 0.000 0.302 8 P C -1.149 176.163 177.300 0.021 0.000 1.307 8 P CA -0.609 62.491 63.100 -0.000 0.000 0.754 8 P CB 0.654 32.222 31.700 -0.220 0.000 1.298 9 A N 0.260 123.007 122.820 -0.121 0.000 2.399 9 A HA 0.549 4.869 4.320 -0.000 0.000 0.327 9 A C -0.487 176.996 177.584 -0.168 0.000 1.367 9 A CA -0.572 51.469 52.037 0.007 0.000 0.842 9 A CB -0.808 18.212 19.000 0.034 0.000 1.142 9 A HN 0.262 nan 8.150 nan 0.000 0.495 10 F N 2.798 122.626 119.950 -0.203 0.000 2.410 10 F HA 0.386 4.913 4.527 -0.000 0.000 0.334 10 F C -1.422 174.043 175.800 -0.558 0.000 1.134 10 F CA -1.854 55.824 58.000 -0.537 0.000 1.227 10 F CB 0.518 38.880 39.000 -1.063 0.000 1.194 10 F HN 0.380 nan 8.300 nan 0.000 0.571 11 P HA 0.071 nan 4.420 nan 0.000 0.232 11 P C -1.347 175.812 177.300 -0.235 0.000 1.814 11 P CA -0.360 62.618 63.100 -0.202 0.000 1.085 11 P CB -0.441 31.172 31.700 -0.144 0.000 1.901 12 W N 1.433 122.646 121.300 -0.145 0.000 2.181 12 W HA 0.058 4.718 4.660 -0.000 0.000 0.335 12 W C 1.953 178.307 176.519 -0.275 0.000 1.310 12 W CA 0.033 57.194 57.345 -0.307 0.000 1.226 12 W CB -0.179 28.869 29.460 -0.687 0.000 1.155 12 W HN 0.287 nan 8.180 nan 0.000 0.565 13 S N 0.519 116.242 115.700 0.039 0.000 2.440 13 S HA -0.282 4.188 4.470 -0.000 0.000 0.238 13 S C 1.193 175.863 174.600 0.117 0.000 1.010 13 S CA 1.633 59.878 58.200 0.074 0.000 0.972 13 S CB -0.784 62.487 63.200 0.118 0.000 0.774 13 S HN 0.720 nan 8.310 nan 0.000 0.501 14 H N -1.088 118.108 119.070 0.211 0.000 2.505 14 H HA 0.467 5.023 4.556 -0.000 0.000 0.286 14 H C 1.493 176.959 175.328 0.229 0.000 1.072 14 H CA 0.186 56.355 56.048 0.202 0.000 1.141 14 H CB -0.402 29.418 29.762 0.097 0.000 1.550 14 H HN 0.434 nan 8.280 nan 0.000 0.547 15 G N 0.975 109.819 108.800 0.074 0.000 2.464 15 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.217 15 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.217 15 G C 0.986 175.962 174.900 0.127 0.000 1.138 15 G CA 0.258 45.435 45.100 0.129 0.000 0.793 15 G HN 0.509 nan 8.290 nan 0.000 0.539 16 G N 0.751 109.617 108.800 0.110 0.000 2.491 16 G HA2 0.379 4.339 3.960 -0.000 0.000 0.242 16 G HA3 0.379 4.339 3.960 -0.000 0.000 0.242 16 G C -0.590 174.350 174.900 0.067 0.000 1.266 16 G CA -0.429 44.718 45.100 0.077 0.000 0.844 16 G HN 0.057 nan 8.290 nan 0.000 0.571 17 P HA -0.052 nan 4.420 nan 0.000 0.222 17 P C 1.063 178.363 177.300 0.000 0.000 1.147 17 P CA 0.933 64.038 63.100 0.008 0.000 0.790 17 P CB 0.317 32.019 31.700 0.003 0.000 0.780 18 L N -1.067 120.168 121.223 0.019 0.000 2.959 18 L HA 0.212 4.552 4.340 -0.000 0.000 0.259 18 L C 0.220 177.115 176.870 0.042 0.000 1.185 18 L CA -0.005 54.845 54.840 0.018 0.000 0.998 18 L CB 0.307 42.374 42.059 0.013 0.000 1.337 18 L HN -0.193 nan 8.230 nan 0.000 0.555 19 S N 1.216 116.961 115.700 0.076 0.000 2.422 19 S HA 0.607 5.077 4.470 -0.000 0.000 0.298 19 S C 0.555 175.279 174.600 0.207 0.000 1.118 19 S CA -0.565 57.707 58.200 0.120 0.000 1.083 19 S CB 1.733 65.011 63.200 0.129 0.000 0.971 19 S HN 0.266 nan 8.310 nan 0.000 0.478 20 A N 3.760 126.683 122.820 0.172 0.000 2.262 20 A HA 0.570 4.890 4.320 -0.000 0.000 0.273 20 A C 0.192 177.935 177.584 0.265 0.000 1.202 20 A CA -0.488 51.687 52.037 0.230 0.000 0.811 20 A CB 0.059 19.113 19.000 0.090 0.000 1.159 20 A HN 0.812 nan 8.150 nan 0.000 0.505 21 L N 0.018 121.374 121.223 0.222 0.000 2.375 21 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 21 L C -0.146 176.843 176.870 0.198 0.000 1.107 21 L CA -0.463 54.474 54.840 0.162 0.000 0.806 21 L CB 0.887 42.987 42.059 0.069 0.000 1.146 21 L HN 0.717 nan 8.230 nan 0.000 0.447 22 D N 1.102 121.618 120.400 0.194 0.000 2.435 22 D HA 0.026 4.666 4.640 -0.000 0.000 0.230 22 D C 1.257 177.658 176.300 0.169 0.000 1.215 22 D CA 0.236 54.320 54.000 0.140 0.000 0.947 22 D CB 0.270 41.145 40.800 0.125 0.000 1.048 22 D HN 0.406 nan 8.370 nan 0.000 0.512 23 H N 1.264 120.325 119.070 -0.015 0.000 2.539 23 H HA -0.099 4.457 4.556 -0.000 0.000 0.292 23 H C 1.440 176.710 175.328 -0.096 0.000 1.069 23 H CA 0.685 56.690 56.048 -0.072 0.000 1.244 23 H CB 0.602 30.324 29.762 -0.066 0.000 1.365 23 H HN 0.317 nan 8.280 nan 0.000 0.575 24 S N -0.327 115.402 115.700 0.049 0.000 2.388 24 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 24 S C 2.208 176.769 174.600 -0.064 0.000 1.034 24 S CA 0.796 58.978 58.200 -0.030 0.000 0.963 24 S CB 0.010 63.196 63.200 -0.024 0.000 0.827 24 S HN 0.312 nan 8.310 nan 0.000 0.481 25 S N 0.936 116.627 115.700 -0.015 0.000 2.453 25 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 25 S C 1.692 176.287 174.600 -0.008 0.000 1.005 25 S CA 0.551 58.743 58.200 -0.014 0.000 0.949 25 S CB -0.239 63.005 63.200 0.074 0.000 0.774 25 S HN 0.290 nan 8.310 nan 0.000 0.510 26 V N 1.550 121.455 119.914 -0.016 0.000 2.535 26 V HA 0.060 4.180 4.120 -0.000 0.000 0.246 26 V C 2.561 178.612 176.094 -0.072 0.000 1.045 26 V CA 1.516 63.806 62.300 -0.016 0.000 1.058 26 V CB -0.618 31.102 31.823 -0.172 0.000 0.689 26 V HN 0.447 nan 8.190 nan 0.000 0.461 27 R N 0.164 120.583 120.500 -0.135 0.000 2.096 27 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 27 R C 2.498 178.757 176.300 -0.068 0.000 1.127 27 R CA 1.533 57.560 56.100 -0.122 0.000 0.968 27 R CB -0.099 30.057 30.300 -0.241 0.000 0.861 27 R HN 0.417 nan 8.270 nan 0.000 0.440 28 R N -0.759 119.632 120.500 -0.181 0.000 2.057 28 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 28 R C 2.400 178.592 176.300 -0.181 0.000 1.136 28 R CA 1.222 57.136 56.100 -0.311 0.000 0.952 28 R CB -0.595 29.300 30.300 -0.676 0.000 0.848 28 R HN 0.369 nan 8.270 nan 0.000 0.430 29 G N 1.236 109.967 108.800 -0.115 0.000 2.505 29 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 29 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 29 G C 1.229 175.842 174.900 -0.478 0.000 1.145 29 G CA 0.928 45.985 45.100 -0.071 0.000 0.761 29 G HN 0.309 nan 8.290 nan 0.000 0.571 30 F N 1.260 120.663 119.950 -0.912 0.000 2.095 30 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 30 F C 2.726 178.228 175.800 -0.497 0.000 1.104 30 F CA 2.286 59.602 58.000 -1.140 0.000 1.232 30 F CB -0.653 37.987 39.000 -0.600 0.000 0.987 30 F HN 0.287 nan 8.300 nan 0.000 0.475 31 Q N 0.029 119.504 119.800 -0.542 0.000 2.096 31 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 31 Q C 2.204 177.986 176.000 -0.364 0.000 0.982 31 Q CA 2.379 57.900 55.803 -0.470 0.000 0.850 31 Q CB -0.253 28.420 28.738 -0.109 0.000 0.901 31 Q HN 0.413 nan 8.270 nan 0.000 0.422 32 V N 0.272 120.065 119.914 -0.201 0.000 2.255 32 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 32 V C 2.030 178.013 176.094 -0.185 0.000 1.051 32 V CA 2.182 64.412 62.300 -0.117 0.000 1.018 32 V CB -0.984 30.843 31.823 0.008 0.000 0.641 32 V HN 0.499 nan 8.190 nan 0.000 0.445 33 Y N 1.477 121.584 120.300 -0.322 0.000 2.114 33 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 33 Y C 2.686 178.389 175.900 -0.328 0.000 1.143 33 Y CA 2.340 60.299 58.100 -0.234 0.000 1.135 33 Y CB -0.472 37.889 38.460 -0.164 0.000 0.980 33 Y HN 0.155 nan 8.280 nan 0.000 0.499 34 K N -0.039 119.866 120.400 -0.826 0.000 2.074 34 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 34 K C 1.731 177.982 176.600 -0.582 0.000 1.048 34 K CA 2.291 58.059 56.287 -0.865 0.000 0.926 34 K CB -0.204 31.675 32.500 -1.033 0.000 0.713 34 K HN 0.566 nan 8.250 nan 0.000 0.444 35 Q N -0.807 118.725 119.800 -0.446 0.000 2.319 35 Q HA 0.063 4.403 4.340 -0.000 0.000 0.209 35 Q C 1.180 177.026 176.000 -0.256 0.000 0.884 35 Q CA -0.030 55.593 55.803 -0.301 0.000 0.938 35 Q CB 1.199 29.798 28.738 -0.232 0.000 1.098 35 Q HN 0.129 nan 8.270 nan 0.000 0.517 36 V N -1.920 117.830 119.914 -0.273 0.000 3.279 36 V HA -0.090 4.030 4.120 -0.000 0.000 0.213 36 V C 1.707 177.706 176.094 -0.157 0.000 1.335 36 V CA 0.414 62.595 62.300 -0.199 0.000 1.317 36 V CB 0.129 31.849 31.823 -0.172 0.000 1.209 36 V HN 0.321 nan 8.190 nan 0.000 0.525 37 C N 1.512 120.734 119.300 -0.131 0.000 2.475 37 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 37 C C 3.013 177.971 174.990 -0.053 0.000 1.322 37 C CA 0.922 59.970 59.018 0.049 0.000 1.734 37 C CB -1.008 26.912 27.740 0.299 0.000 2.005 37 C HN 0.692 nan 8.230 nan 0.000 0.495 38 S N 1.917 117.307 115.700 -0.516 0.000 2.571 38 S HA -0.001 4.469 4.470 -0.000 0.000 0.245 38 S C 1.540 176.002 174.600 -0.231 0.000 0.976 38 S CA 1.083 58.953 58.200 -0.550 0.000 0.954 38 S CB -0.434 62.162 63.200 -1.007 0.000 0.756 38 S HN 0.659 nan 8.310 nan 0.000 0.535 39 A N -0.274 122.439 122.820 -0.180 0.000 2.072 39 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 39 A C 1.861 179.378 177.584 -0.112 0.000 1.156 39 A CA 0.815 52.760 52.037 -0.153 0.000 0.701 39 A CB -0.523 18.399 19.000 -0.130 0.000 0.816 39 A HN 0.742 nan 8.150 nan 0.000 0.458 40 C N -1.979 117.294 119.300 -0.045 0.000 4.100 40 C HA 0.323 4.783 4.460 -0.000 0.000 0.393 40 C C 0.107 175.097 174.990 -0.001 0.000 1.619 40 C CA -0.728 58.330 59.018 0.066 0.000 1.976 40 C CB -0.687 26.997 27.740 -0.094 0.000 2.992 40 C HN 0.510 nan 8.230 nan 0.000 0.694 41 H N 2.436 121.637 119.070 0.219 0.000 2.541 41 H HA 0.424 4.980 4.556 -0.000 0.000 0.316 41 H C 0.170 175.706 175.328 0.347 0.000 1.043 41 H CA 0.285 56.497 56.048 0.275 0.000 1.232 41 H CB 1.623 31.559 29.762 0.289 0.000 1.406 41 H HN 0.408 nan 8.280 nan 0.000 0.469 42 S N 2.502 118.454 115.700 0.420 0.000 2.603 42 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 42 S C 0.517 175.319 174.600 0.337 0.000 1.317 42 S CA -0.825 57.590 58.200 0.359 0.000 1.012 42 S CB 1.443 64.803 63.200 0.266 0.000 0.926 42 S HN 0.674 nan 8.310 nan 0.000 0.539 43 M N 1.900 121.697 119.600 0.328 0.000 3.269 43 M HA 0.308 4.788 4.480 -0.000 0.000 0.340 43 M C -0.457 175.970 176.300 0.212 0.000 1.662 43 M CA -0.220 55.221 55.300 0.234 0.000 0.547 43 M CB 0.408 33.126 32.600 0.197 0.000 1.449 43 M HN 0.710 nan 8.290 nan 0.000 0.459 44 D N 0.856 121.329 120.400 0.123 0.000 2.228 44 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 44 D C 0.413 176.584 176.300 -0.216 0.000 0.988 44 D CA 1.785 55.726 54.000 -0.099 0.000 0.864 44 D CB -0.014 40.587 40.800 -0.333 0.000 0.928 44 D HN 0.610 nan 8.370 nan 0.000 0.469 45 Y N -0.105 120.232 120.300 0.061 0.000 2.524 45 Y HA 0.217 4.767 4.550 -0.000 0.000 0.266 45 Y C 0.536 176.402 175.900 -0.056 0.000 1.180 45 Y CA -0.297 57.847 58.100 0.073 0.000 1.244 45 Y CB 0.504 38.944 38.460 -0.034 0.000 1.125 45 Y HN -0.291 nan 8.280 nan 0.000 0.524 46 V N 0.056 119.882 119.914 -0.146 0.000 2.815 46 V HA 0.911 5.030 4.120 -0.000 0.000 0.314 46 V C -0.157 175.299 176.094 -1.064 0.000 1.064 46 V CA -1.182 60.778 62.300 -0.567 0.000 0.952 46 V CB 1.624 33.102 31.823 -0.575 0.000 1.020 46 V HN 0.104 nan 8.190 nan 0.000 0.439 47 A N 1.114 123.306 122.820 -1.047 0.000 2.572 47 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 47 A C -0.064 177.197 177.584 -0.538 0.000 1.072 47 A CA -0.530 50.937 52.037 -0.950 0.000 0.691 47 A CB 0.815 19.266 19.000 -0.915 0.000 1.291 47 A HN 0.586 nan 8.150 nan 0.000 0.404 48 F N 0.860 120.684 119.950 -0.210 0.000 2.176 48 F HA -0.313 4.214 4.527 -0.000 0.000 0.301 48 F C 2.689 178.433 175.800 -0.093 0.000 1.071 48 F CA 2.419 60.411 58.000 -0.013 0.000 1.289 48 F CB -0.243 38.789 39.000 0.053 0.000 1.028 48 F HN 0.801 nan 8.300 nan 0.000 0.494 49 R N 0.323 120.842 120.500 0.032 0.000 2.115 49 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 49 R C 1.630 177.921 176.300 -0.015 0.000 1.100 49 R CA 1.516 57.615 56.100 -0.001 0.000 0.980 49 R CB -0.870 29.410 30.300 -0.032 0.000 0.875 49 R HN 0.221 nan 8.270 nan 0.000 0.445 50 N N 1.387 120.056 118.700 -0.052 0.000 2.272 50 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 50 N C 1.826 177.453 175.510 0.194 0.000 1.014 50 N CA 1.135 54.215 53.050 0.049 0.000 0.870 50 N CB -0.113 38.370 38.487 -0.007 0.000 0.975 50 N HN 0.332 nan 8.380 nan 0.000 0.433 51 L N 0.775 122.019 121.223 0.035 0.000 2.217 51 L HA 0.077 4.417 4.340 -0.000 0.000 0.211 51 L C 0.888 177.738 176.870 -0.034 0.000 1.107 51 L CA 0.219 54.986 54.840 -0.123 0.000 0.783 51 L CB -0.207 41.592 42.059 -0.433 0.000 0.919 51 L HN 0.021 nan 8.230 nan 0.000 0.442 52 I N 0.897 121.472 120.570 0.009 0.000 2.775 52 I HA -0.057 4.113 4.170 -0.000 0.000 0.290 52 I C 1.591 177.734 176.117 0.043 0.000 1.203 52 I CA 0.861 62.182 61.300 0.035 0.000 1.433 52 I CB 0.154 38.175 38.000 0.034 0.000 1.354 52 I HN 0.384 nan 8.210 nan 0.000 0.579 53 G N 4.031 112.856 108.800 0.042 0.000 2.196 53 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 53 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 53 G C 0.656 175.591 174.900 0.058 0.000 0.975 53 G CA 0.652 45.783 45.100 0.052 0.000 0.648 53 G HN 0.492 nan 8.290 nan 0.000 0.538 54 V N -0.056 119.854 119.914 -0.006 0.000 2.721 54 V HA 0.196 4.316 4.120 -0.000 0.000 0.236 54 V C 2.450 178.358 176.094 -0.310 0.000 1.116 54 V CA 2.844 65.047 62.300 -0.162 0.000 1.148 54 V CB 0.525 32.256 31.823 -0.153 0.000 0.886 54 V HN 0.846 nan 8.190 nan 0.000 0.490 55 T N -3.401 111.005 114.554 -0.246 0.000 2.969 55 T HA 0.289 4.639 4.350 -0.000 0.000 0.258 55 T C 0.350 174.893 174.700 -0.262 0.000 0.962 55 T CA 0.024 61.974 62.100 -0.249 0.000 0.903 55 T CB 0.203 68.892 68.868 -0.297 0.000 1.177 55 T HN 0.446 nan 8.240 nan 0.000 0.511 56 H N 1.542 120.512 119.070 -0.166 0.000 2.894 56 H HA 0.671 5.227 4.556 -0.000 0.000 0.368 56 H C 0.069 175.368 175.328 -0.048 0.000 1.181 56 H CA -0.423 55.567 56.048 -0.097 0.000 1.146 56 H CB 1.534 31.229 29.762 -0.112 0.000 1.839 56 H HN 0.241 nan 8.280 nan 0.000 0.557 57 T N -2.398 112.217 114.554 0.103 0.000 2.874 57 T HA 0.102 4.452 4.350 -0.000 0.000 0.281 57 T C 1.267 176.011 174.700 0.073 0.000 0.994 57 T CA -0.498 61.639 62.100 0.062 0.000 1.015 57 T CB 1.244 70.137 68.868 0.042 0.000 1.028 57 T HN 0.813 nan 8.240 nan 0.000 0.523 58 E N 0.878 121.108 120.200 0.050 0.000 2.085 58 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 58 E C 2.245 178.872 176.600 0.045 0.000 0.994 58 E CA 1.362 57.789 56.400 0.044 0.000 0.801 58 E CB -0.692 29.027 29.700 0.032 0.000 0.743 58 E HN 0.798 nan 8.360 nan 0.000 0.453 59 A N 1.087 123.933 122.820 0.043 0.000 1.841 59 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 59 A C 2.032 179.650 177.584 0.057 0.000 1.199 59 A CA 1.954 54.015 52.037 0.041 0.000 0.621 59 A CB -0.852 18.169 19.000 0.036 0.000 0.835 59 A HN 0.397 nan 8.150 nan 0.000 0.445 60 E N -0.498 119.751 120.200 0.082 0.000 2.048 60 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 60 E C 2.370 179.039 176.600 0.115 0.000 1.021 60 E CA 1.307 57.781 56.400 0.124 0.000 0.825 60 E CB -0.401 29.419 29.700 0.199 0.000 0.756 60 E HN 0.613 nan 8.360 nan 0.000 0.454 61 A N 1.567 124.443 122.820 0.093 0.000 1.892 61 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 61 A C 2.085 179.723 177.584 0.091 0.000 1.188 61 A CA 2.113 54.195 52.037 0.074 0.000 0.631 61 A CB -0.587 18.445 19.000 0.053 0.000 0.822 61 A HN 0.147 nan 8.150 nan 0.000 0.447 62 K N -0.519 119.908 120.400 0.045 0.000 2.032 62 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 62 K C 2.168 178.752 176.600 -0.026 0.000 1.048 62 K CA 1.410 57.696 56.287 -0.002 0.000 0.927 62 K CB -0.365 32.136 32.500 0.002 0.000 0.712 62 K HN 0.379 nan 8.250 nan 0.000 0.441 63 A N 1.231 124.058 122.820 0.012 0.000 1.969 63 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 63 A C 2.118 179.712 177.584 0.015 0.000 1.169 63 A CA 1.058 53.100 52.037 0.010 0.000 0.635 63 A CB -0.515 18.506 19.000 0.034 0.000 0.810 63 A HN 0.372 nan 8.150 nan 0.000 0.445 64 L N -0.957 120.312 121.223 0.077 0.000 2.131 64 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 64 L C 2.898 179.789 176.870 0.034 0.000 1.092 64 L CA 1.141 56.092 54.840 0.184 0.000 0.759 64 L CB -0.225 42.042 42.059 0.346 0.000 0.903 64 L HN 0.453 nan 8.230 nan 0.000 0.435 65 A N -1.066 121.543 122.820 -0.353 0.000 2.021 65 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 65 A C 1.966 179.265 177.584 -0.474 0.000 1.163 65 A CA 0.665 52.062 52.037 -1.067 0.000 0.676 65 A CB -0.192 18.141 19.000 -1.111 0.000 0.818 65 A HN 0.422 nan 8.150 nan 0.000 0.453 66 E N 0.081 120.144 120.200 -0.228 0.000 2.482 66 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 66 E C 1.032 177.584 176.600 -0.080 0.000 1.047 66 E CA 0.328 56.652 56.400 -0.125 0.000 0.869 66 E CB -0.002 29.656 29.700 -0.071 0.000 0.836 66 E HN 0.679 nan 8.360 nan 0.000 0.520 67 E N 0.471 120.629 120.200 -0.069 0.000 2.511 67 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 67 E C 0.015 176.602 176.600 -0.021 0.000 1.066 67 E CA 0.126 56.512 56.400 -0.023 0.000 0.871 67 E CB 0.567 30.275 29.700 0.013 0.000 0.863 67 E HN -0.012 nan 8.360 nan 0.000 0.520 68 V N 1.161 121.046 119.914 -0.048 0.000 2.881 68 V HA 0.216 4.336 4.120 -0.000 0.000 0.316 68 V C 0.110 176.189 176.094 -0.025 0.000 1.070 68 V CA -0.928 61.361 62.300 -0.019 0.000 0.976 68 V CB 2.163 33.996 31.823 0.016 0.000 1.038 68 V HN -0.040 nan 8.190 nan 0.000 0.446 69 E N 1.657 121.853 120.200 -0.006 0.000 2.197 69 E HA 0.538 4.888 4.350 -0.000 0.000 0.281 69 E C -1.343 175.254 176.600 -0.004 0.000 0.995 69 E CA -0.261 56.136 56.400 -0.005 0.000 0.808 69 E CB 2.138 31.837 29.700 -0.000 0.000 1.093 69 E HN 0.466 nan 8.360 nan 0.000 0.394 70 V N 2.745 122.649 119.914 -0.016 0.000 2.540 70 V HA 0.241 4.361 4.120 -0.000 0.000 0.302 70 V C 0.151 176.201 176.094 -0.073 0.000 1.035 70 V CA -0.978 61.307 62.300 -0.026 0.000 0.873 70 V CB 1.742 33.551 31.823 -0.024 0.000 0.992 70 V HN 0.580 nan 8.190 nan 0.000 0.428 71 Q N 2.390 122.140 119.800 -0.083 0.000 2.314 71 Q HA 0.328 4.668 4.340 -0.000 0.000 0.258 71 Q C -1.059 174.797 176.000 -0.241 0.000 0.954 71 Q CA 0.107 55.819 55.803 -0.152 0.000 0.890 71 Q CB 1.253 29.931 28.738 -0.099 0.000 1.210 71 Q HN 0.877 nan 8.270 nan 0.000 0.410 72 D N 1.214 121.326 120.400 -0.480 0.000 2.801 72 D HA 0.808 5.448 4.640 -0.000 0.000 0.277 72 D C -0.694 175.209 176.300 -0.662 0.000 1.125 72 D CA 0.642 54.299 54.000 -0.571 0.000 1.102 72 D CB 1.659 42.028 40.800 -0.719 0.000 1.400 72 D HN 0.790 nan 8.370 nan 0.000 0.601 73 G N -0.086 108.429 108.800 -0.476 0.000 2.384 73 G HA2 0.136 4.095 3.960 -0.000 0.000 0.668 73 G HA3 0.136 4.095 3.960 -0.000 0.000 0.668 73 G C -2.532 172.367 174.900 -0.003 0.000 1.280 73 G CA -0.399 44.630 45.100 -0.119 0.000 0.992 73 G HN 0.556 nan 8.290 nan 0.000 0.512 74 P HA 0.465 nan 4.420 nan 0.000 0.276 74 P C -0.339 177.091 177.300 0.217 0.000 1.252 74 P CA 0.195 63.370 63.100 0.125 0.000 0.802 74 P CB 1.046 32.792 31.700 0.076 0.000 1.035 75 D N 0.609 121.160 120.400 0.252 0.000 2.312 75 D HA 0.008 4.647 4.640 -0.000 0.000 0.290 75 D C 0.957 177.299 176.300 0.070 0.000 1.170 75 D CA 0.188 54.286 54.000 0.162 0.000 1.085 75 D CB -0.544 40.273 40.800 0.029 0.000 1.154 75 D HN 0.195 nan 8.370 nan 0.000 0.535 76 E N -1.052 119.158 120.200 0.017 0.000 2.216 76 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 76 E C 0.526 177.135 176.600 0.015 0.000 0.988 76 E CA 0.695 57.100 56.400 0.009 0.000 0.834 76 E CB -0.309 29.382 29.700 -0.014 0.000 0.772 76 E HN 0.340 nan 8.360 nan 0.000 0.479 77 N N 0.269 118.980 118.700 0.019 0.000 2.321 77 N HA 0.155 4.895 4.740 -0.000 0.000 0.242 77 N C 0.284 175.815 175.510 0.035 0.000 1.141 77 N CA 0.580 53.642 53.050 0.021 0.000 0.864 77 N CB 1.067 39.562 38.487 0.014 0.000 1.100 77 N HN 0.168 nan 8.380 nan 0.000 0.510 78 G N 1.286 110.114 108.800 0.047 0.000 2.366 78 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.299 78 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.299 78 G C -0.449 174.490 174.900 0.064 0.000 1.020 78 G CA 0.207 45.340 45.100 0.054 0.000 1.026 78 G HN 0.240 nan 8.290 nan 0.000 0.512 79 E N -0.444 119.813 120.200 0.095 0.000 2.187 79 E HA 0.498 4.848 4.350 -0.000 0.000 0.268 79 E C 1.117 177.827 176.600 0.183 0.000 0.896 79 E CA -0.751 55.715 56.400 0.110 0.000 0.766 79 E CB 1.531 31.288 29.700 0.095 0.000 1.142 79 E HN 0.352 nan 8.360 nan 0.000 0.408 80 L N 2.779 124.071 121.223 0.114 0.000 2.474 80 L HA 0.297 4.637 4.340 -0.000 0.000 0.259 80 L C 0.165 177.144 176.870 0.182 0.000 1.232 80 L CA 0.017 54.894 54.840 0.063 0.000 0.821 80 L CB 0.054 42.107 42.059 -0.010 0.000 1.108 80 L HN 0.489 nan 8.230 nan 0.000 0.495 81 F N -1.186 118.767 119.950 0.005 0.000 2.690 81 F HA 0.489 5.016 4.527 -0.000 0.000 0.311 81 F C -0.908 174.894 175.800 0.004 0.000 1.111 81 F CA -1.484 56.519 58.000 0.004 0.000 1.003 81 F CB 0.567 39.569 39.000 0.002 0.000 1.283 81 F HN 0.084 nan 8.300 nan 0.000 0.442 82 M N 3.080 122.769 119.600 0.149 0.000 2.157 82 M HA 0.553 5.033 4.480 -0.000 0.000 0.304 82 M C 0.004 176.400 176.300 0.159 0.000 1.171 82 M CA 0.096 55.434 55.300 0.064 0.000 1.157 82 M CB 0.872 33.509 32.600 0.062 0.000 1.403 82 M HN 0.978 nan 8.290 nan 0.000 0.473 83 R N 0.072 120.613 120.500 0.069 0.000 2.753 83 R HA 0.567 4.907 4.340 -0.000 0.000 0.272 83 R C -3.257 173.060 176.300 0.029 0.000 1.034 83 R CA -1.326 54.831 56.100 0.095 0.000 0.869 83 R CB 1.078 31.455 30.300 0.128 0.000 1.264 83 R HN 0.347 nan 8.270 nan 0.000 0.481 84 P HA 0.149 nan 4.420 nan 0.000 0.278 84 P C -0.056 177.219 177.300 -0.042 0.000 1.238 84 P CA 0.026 63.117 63.100 -0.015 0.000 0.794 84 P CB 1.096 32.789 31.700 -0.012 0.000 0.955 85 G N 2.484 111.229 108.800 -0.092 0.000 2.594 85 G HA2 0.258 4.218 3.960 -0.000 0.000 0.243 85 G HA3 0.258 4.218 3.960 -0.000 0.000 0.243 85 G C -0.417 174.388 174.900 -0.158 0.000 1.229 85 G CA -0.443 44.569 45.100 -0.146 0.000 0.843 85 G HN 0.428 nan 8.290 nan 0.000 0.578 86 K N 0.361 120.679 120.400 -0.135 0.000 2.281 86 K HA 0.296 4.616 4.320 -0.000 0.000 0.242 86 K C 1.571 178.107 176.600 -0.107 0.000 0.971 86 K CA -0.823 55.407 56.287 -0.095 0.000 0.834 86 K CB 2.524 35.004 32.500 -0.034 0.000 1.181 86 K HN 0.481 nan 8.250 nan 0.000 0.435 87 I N -1.433 119.103 120.570 -0.057 0.000 2.657 87 I HA -0.228 3.942 4.170 -0.000 0.000 0.261 87 I C 1.448 177.585 176.117 0.032 0.000 1.212 87 I CA 1.548 62.855 61.300 0.011 0.000 1.453 87 I CB -0.328 37.686 38.000 0.024 0.000 1.092 87 I HN 0.435 nan 8.210 nan 0.000 0.452 88 S N -0.755 114.948 115.700 0.005 0.000 2.593 88 S HA 0.110 4.580 4.470 -0.000 0.000 0.217 88 S C 0.502 175.111 174.600 0.014 0.000 0.966 88 S CA -0.436 57.762 58.200 -0.004 0.000 0.914 88 S CB -0.498 62.712 63.200 0.016 0.000 0.776 88 S HN 0.402 nan 8.310 nan 0.000 0.523 89 D N 1.087 121.526 120.400 0.065 0.000 2.329 89 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 89 D C -0.609 175.801 176.300 0.183 0.000 1.111 89 D CA -0.047 54.050 54.000 0.162 0.000 0.941 89 D CB 0.498 41.380 40.800 0.136 0.000 1.169 89 D HN 0.209 nan 8.370 nan 0.000 0.441 90 Y N 0.095 120.483 120.300 0.146 0.000 2.354 90 Y HA 0.185 4.735 4.550 -0.000 0.000 0.322 90 Y C 0.745 176.818 175.900 0.288 0.000 1.253 90 Y CA -0.714 57.427 58.100 0.068 0.000 1.272 90 Y CB 0.425 38.864 38.460 -0.035 0.000 1.255 90 Y HN 0.167 nan 8.280 nan 0.000 0.500 91 F N 2.547 122.630 119.950 0.222 0.000 2.608 91 F HA 0.101 4.628 4.527 -0.000 0.000 0.380 91 F C -1.717 174.243 175.800 0.267 0.000 1.083 91 F CA -2.807 55.321 58.000 0.214 0.000 1.266 91 F CB -0.793 38.309 39.000 0.171 0.000 1.076 91 F HN 0.225 nan 8.300 nan 0.000 0.574 92 P HA 0.015 nan 4.420 nan 0.000 0.265 92 P C -0.636 176.796 177.300 0.221 0.000 1.193 92 P CA 0.033 63.300 63.100 0.279 0.000 0.765 92 P CB 0.401 32.228 31.700 0.212 0.000 0.823 93 K N 4.849 125.344 120.400 0.158 0.000 2.276 93 K HA 0.169 4.489 4.320 -0.000 0.000 0.283 93 K C -1.277 175.355 176.600 0.053 0.000 1.044 93 K CA -1.250 55.119 56.287 0.137 0.000 0.944 93 K CB 0.578 33.149 32.500 0.118 0.000 1.012 93 K HN 0.423 nan 8.250 nan 0.000 0.472 94 P HA -0.036 nan 4.420 nan 0.000 0.245 94 P C -0.909 176.048 177.300 -0.572 0.000 1.206 94 P CA 0.635 63.567 63.100 -0.280 0.000 0.781 94 P CB 0.342 31.845 31.700 -0.328 0.000 0.994 95 Y N -0.476 119.843 120.300 0.032 0.000 2.504 95 Y HA 0.307 4.857 4.550 -0.000 0.000 0.344 95 Y C -1.492 174.424 175.900 0.027 0.000 1.023 95 Y CA -1.995 56.119 58.100 0.022 0.000 1.020 95 Y CB 1.076 39.547 38.460 0.018 0.000 1.282 95 Y HN -0.333 nan 8.280 nan 0.000 0.454 96 P HA -0.082 nan 4.420 nan 0.000 0.221 96 P C -0.861 176.494 177.300 0.092 0.000 1.150 96 P CA 1.352 64.510 63.100 0.097 0.000 0.800 96 P CB 0.558 32.301 31.700 0.071 0.000 0.787 97 N N -3.515 115.251 118.700 0.111 0.000 2.935 97 N HA 0.173 4.913 4.740 -0.000 0.000 0.248 97 N C -2.639 172.898 175.510 0.047 0.000 1.276 97 N CA -1.578 51.514 53.050 0.070 0.000 0.906 97 N CB 0.034 38.548 38.487 0.045 0.000 1.564 97 N HN -0.356 nan 8.380 nan 0.000 0.500 98 P HA -0.254 nan 4.420 nan 0.000 0.216 98 P C 0.512 177.782 177.300 -0.051 0.000 1.154 98 P CA 1.671 64.757 63.100 -0.023 0.000 0.865 98 P CB 0.249 31.950 31.700 0.001 0.000 0.789 99 E N 0.425 120.614 120.200 -0.018 0.000 2.086 99 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 99 E C 2.305 178.883 176.600 -0.036 0.000 1.012 99 E CA 2.124 58.513 56.400 -0.019 0.000 0.812 99 E CB -1.381 28.320 29.700 0.001 0.000 0.743 99 E HN 0.320 nan 8.360 nan 0.000 0.453 100 A N 0.350 123.159 122.820 -0.018 0.000 1.968 100 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 100 A C 2.292 179.798 177.584 -0.131 0.000 1.169 100 A CA 1.456 53.495 52.037 0.003 0.000 0.638 100 A CB -0.563 18.497 19.000 0.100 0.000 0.812 100 A HN 0.266 nan 8.150 nan 0.000 0.446 101 A N 0.214 122.824 122.820 -0.349 0.000 1.877 101 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 101 A C 2.251 179.490 177.584 -0.575 0.000 1.186 101 A CA 1.485 52.902 52.037 -1.034 0.000 0.620 101 A CB -0.453 18.084 19.000 -0.772 0.000 0.822 101 A HN 0.527 nan 8.150 nan 0.000 0.443 102 R N -0.604 119.730 120.500 -0.276 0.000 2.073 102 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 102 R C 2.410 178.641 176.300 -0.115 0.000 1.134 102 R CA 1.159 57.166 56.100 -0.156 0.000 0.952 102 R CB -0.547 29.704 30.300 -0.081 0.000 0.850 102 R HN 0.494 nan 8.270 nan 0.000 0.433 103 A N 0.844 123.610 122.820 -0.090 0.000 2.139 103 A HA -0.113 4.207 4.320 -0.000 0.000 0.221 103 A C 1.581 179.155 177.584 -0.017 0.000 1.159 103 A CA 1.810 53.826 52.037 -0.036 0.000 0.662 103 A CB -0.208 18.787 19.000 -0.009 0.000 0.796 103 A HN 0.389 nan 8.150 nan 0.000 0.463 104 A N -1.296 121.500 122.820 -0.039 0.000 2.812 104 A HA 0.510 4.830 4.320 -0.000 0.000 0.294 104 A C 0.278 177.864 177.584 0.003 0.000 1.014 104 A CA -0.347 51.708 52.037 0.030 0.000 1.024 104 A CB 0.099 19.200 19.000 0.168 0.000 1.162 104 A HN 0.315 nan 8.150 nan 0.000 0.511 105 N N 0.737 119.414 118.700 -0.039 0.000 2.194 105 N HA 0.005 4.745 4.740 -0.000 0.000 0.233 105 N C -0.564 174.931 175.510 -0.024 0.000 1.392 105 N CA -0.135 52.892 53.050 -0.039 0.000 0.790 105 N CB 0.437 38.869 38.487 -0.092 0.000 1.291 105 N HN 0.351 nan 8.380 nan 0.000 0.518 106 N N 0.576 119.270 118.700 -0.011 0.000 2.815 106 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 106 N C 0.799 176.308 175.510 -0.001 0.000 1.114 106 N CA 1.211 54.263 53.050 0.003 0.000 0.717 106 N CB -1.362 37.138 38.487 0.022 0.000 1.074 106 N HN 0.606 nan 8.380 nan 0.000 0.555 107 G N -1.735 107.053 108.800 -0.019 0.000 2.179 107 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.260 107 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.260 107 G C 0.231 175.121 174.900 -0.016 0.000 0.977 107 G CA 0.920 46.011 45.100 -0.016 0.000 0.641 107 G HN 1.145 nan 8.290 nan 0.000 0.533 108 A N -0.353 122.451 122.820 -0.026 0.000 2.327 108 A HA 0.773 5.093 4.320 -0.000 0.000 0.283 108 A C -0.077 177.477 177.584 -0.050 0.000 1.127 108 A CA -0.236 51.790 52.037 -0.019 0.000 0.810 108 A CB 1.168 20.156 19.000 -0.020 0.000 1.066 108 A HN 1.319 nan 8.150 nan 0.000 0.492 109 L N 4.809 126.024 121.223 -0.013 0.000 2.313 109 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 109 L C -2.150 174.743 176.870 0.037 0.000 1.028 109 L CA -2.115 52.712 54.840 -0.021 0.000 0.871 109 L CB 1.181 43.245 42.059 0.008 0.000 1.242 109 L HN 0.466 nan 8.230 nan 0.000 0.434 110 P HA 0.183 nan 4.420 nan 0.000 0.268 110 P C -2.559 174.917 177.300 0.294 0.000 1.282 110 P CA -0.981 62.197 63.100 0.130 0.000 0.880 110 P CB -0.121 31.427 31.700 -0.253 0.000 0.971 111 P HA -0.052 nan 4.420 nan 0.000 0.267 111 P C -0.136 177.335 177.300 0.286 0.000 1.201 111 P CA 0.235 63.479 63.100 0.240 0.000 0.775 111 P CB 0.652 32.458 31.700 0.176 0.000 0.854 112 D N 0.942 121.475 120.400 0.221 0.000 2.390 112 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 112 D C 0.877 177.266 176.300 0.149 0.000 1.144 112 D CA -0.192 53.943 54.000 0.224 0.000 0.880 112 D CB 0.106 41.042 40.800 0.226 0.000 1.182 112 D HN 0.235 nan 8.370 nan 0.000 0.451 113 L N 2.931 124.217 121.223 0.105 0.000 2.612 113 L HA 0.055 4.395 4.340 -0.000 0.000 0.230 113 L C 1.983 178.811 176.870 -0.071 0.000 1.140 113 L CA -0.200 54.636 54.840 -0.006 0.000 0.896 113 L CB -0.239 41.791 42.059 -0.048 0.000 1.065 113 L HN 0.415 nan 8.230 nan 0.000 0.447 114 S N -0.070 115.609 115.700 -0.036 0.000 2.359 114 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 114 S C 1.185 175.525 174.600 -0.434 0.000 1.038 114 S CA 1.666 59.739 58.200 -0.213 0.000 1.051 114 S CB -0.272 62.908 63.200 -0.034 0.000 0.944 114 S HN 0.449 nan 8.310 nan 0.000 0.433 115 Y N 0.056 120.290 120.300 -0.110 0.000 2.658 115 Y HA 0.368 4.918 4.550 -0.000 0.000 0.276 115 Y C 1.359 177.193 175.900 -0.110 0.000 1.167 115 Y CA -0.694 57.316 58.100 -0.150 0.000 1.230 115 Y CB -0.082 38.266 38.460 -0.187 0.000 1.144 115 Y HN 0.132 nan 8.280 nan 0.000 0.529 116 I N 0.530 121.101 120.570 0.000 0.000 2.118 116 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 116 I C 2.403 178.520 176.117 -0.001 0.000 1.070 116 I CA 1.809 63.114 61.300 0.009 0.000 1.327 116 I CB -0.548 37.450 38.000 -0.003 0.000 1.034 116 I HN 0.189 nan 8.210 nan 0.000 0.405 117 V N -0.654 119.240 119.914 -0.034 0.000 2.982 117 V HA -0.171 3.949 4.120 -0.000 0.000 0.265 117 V C 1.580 177.645 176.094 -0.048 0.000 1.122 117 V CA 2.166 64.442 62.300 -0.040 0.000 1.143 117 V CB -1.258 30.506 31.823 -0.098 0.000 0.726 117 V HN 0.508 nan 8.190 nan 0.000 0.507 118 N N 0.169 118.844 118.700 -0.041 0.000 2.184 118 N HA 0.395 5.135 4.740 -0.000 0.000 0.206 118 N C 1.351 176.807 175.510 -0.091 0.000 1.151 118 N CA 0.904 53.916 53.050 -0.063 0.000 0.878 118 N CB 1.120 39.586 38.487 -0.035 0.000 1.014 118 N HN 0.620 nan 8.380 nan 0.000 0.512 119 A N 0.157 122.938 122.820 -0.064 0.000 2.348 119 A HA 0.261 4.581 4.320 -0.000 0.000 0.224 119 A C 0.431 177.959 177.584 -0.094 0.000 1.227 119 A CA 0.224 52.217 52.037 -0.074 0.000 0.885 119 A CB 0.470 19.458 19.000 -0.020 0.000 0.933 119 A HN -0.106 nan 8.150 nan 0.000 0.506 120 R N 0.625 121.055 120.500 -0.117 0.000 2.532 120 R HA 0.328 4.668 4.340 -0.000 0.000 0.297 120 R C -1.571 174.619 176.300 -0.184 0.000 0.984 120 R CA -0.649 55.347 56.100 -0.172 0.000 0.884 120 R CB 0.633 30.799 30.300 -0.223 0.000 1.182 120 R HN 0.391 nan 8.270 nan 0.000 0.442 121 H N 0.405 119.328 119.070 -0.246 0.000 3.070 121 H HA 0.213 4.769 4.556 -0.000 0.000 0.313 121 H C 1.530 176.773 175.328 -0.142 0.000 0.997 121 H CA 2.082 58.026 56.048 -0.173 0.000 1.438 121 H CB 0.440 30.098 29.762 -0.173 0.000 1.455 121 H HN 0.982 nan 8.280 nan 0.000 0.575 122 G N 1.384 110.223 108.800 0.065 0.000 2.316 122 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.203 122 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.203 122 G C 0.972 175.966 174.900 0.157 0.000 0.999 122 G CA 0.224 45.415 45.100 0.152 0.000 0.649 122 G HN 1.266 nan 8.290 nan 0.000 0.489 123 G N 1.362 110.214 108.800 0.086 0.000 2.614 123 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.303 123 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.303 123 G C 1.177 176.125 174.900 0.080 0.000 1.270 123 G CA 1.701 46.826 45.100 0.041 0.000 0.988 123 G HN 1.643 nan 8.290 nan 0.000 0.551 124 E N 0.589 120.734 120.200 -0.091 0.000 2.204 124 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 124 E C 1.638 178.339 176.600 0.168 0.000 0.990 124 E CA 1.860 58.150 56.400 -0.183 0.000 0.821 124 E CB -0.352 28.833 29.700 -0.859 0.000 0.750 124 E HN 0.546 nan 8.360 nan 0.000 0.477 125 D N 0.267 120.858 120.400 0.318 0.000 2.144 125 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 125 D C 1.694 178.199 176.300 0.343 0.000 0.978 125 D CA 0.903 55.218 54.000 0.525 0.000 0.833 125 D CB -0.338 40.776 40.800 0.525 0.000 0.961 125 D HN 0.331 nan 8.370 nan 0.000 0.470 126 Y N 1.281 121.673 120.300 0.154 0.000 2.153 126 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 126 Y C 2.214 178.157 175.900 0.072 0.000 1.119 126 Y CA 1.066 59.213 58.100 0.080 0.000 1.116 126 Y CB -0.545 37.963 38.460 0.080 0.000 1.004 126 Y HN -0.241 nan 8.280 nan 0.000 0.501 127 V N 0.790 120.754 119.914 0.084 0.000 2.317 127 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 127 V C 2.212 178.260 176.094 -0.076 0.000 1.065 127 V CA 2.297 64.576 62.300 -0.036 0.000 1.049 127 V CB -1.113 30.777 31.823 0.112 0.000 0.651 127 V HN 0.547 nan 8.190 nan 0.000 0.450 128 F N 1.271 121.166 119.950 -0.091 0.000 2.014 128 F HA -0.215 4.312 4.527 -0.000 0.000 0.295 128 F C 2.727 178.399 175.800 -0.214 0.000 1.145 128 F CA 2.192 60.117 58.000 -0.125 0.000 1.178 128 F CB -0.555 38.331 39.000 -0.189 0.000 0.972 128 F HN 0.062 nan 8.300 nan 0.000 0.476 129 S N 0.673 116.365 115.700 -0.013 0.000 2.413 129 S HA -0.265 4.205 4.470 -0.000 0.000 0.237 129 S C 1.820 176.257 174.600 -0.273 0.000 1.044 129 S CA 1.646 59.709 58.200 -0.228 0.000 1.024 129 S CB -0.782 61.979 63.200 -0.733 0.000 0.829 129 S HN 0.451 nan 8.310 nan 0.000 0.475 130 L N 1.124 122.121 121.223 -0.378 0.000 2.109 130 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 130 L C 1.897 178.587 176.870 -0.300 0.000 1.086 130 L CA 1.399 56.044 54.840 -0.326 0.000 0.760 130 L CB -0.375 41.380 42.059 -0.506 0.000 0.910 130 L HN 0.258 nan 8.230 nan 0.000 0.437 131 L N -0.680 120.399 121.223 -0.239 0.000 2.027 131 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 131 L C 2.401 179.235 176.870 -0.061 0.000 1.074 131 L CA 1.875 56.647 54.840 -0.114 0.000 0.745 131 L CB -1.077 40.873 42.059 -0.181 0.000 0.898 131 L HN 0.483 nan 8.230 nan 0.000 0.433 132 T N -4.038 110.374 114.554 -0.236 0.000 3.088 132 T HA 0.020 4.370 4.350 -0.000 0.000 0.259 132 T C 1.551 176.281 174.700 0.050 0.000 1.122 132 T CA 0.601 62.625 62.100 -0.126 0.000 1.095 132 T CB -0.170 68.516 68.868 -0.303 0.000 0.930 132 T HN 0.335 nan 8.240 nan 0.000 0.508 133 G N -0.151 108.685 108.800 0.060 0.000 3.181 133 G HA2 0.225 4.185 3.960 -0.000 0.000 0.219 133 G HA3 0.225 4.185 3.960 -0.000 0.000 0.219 133 G C -0.237 174.706 174.900 0.072 0.000 1.182 133 G CA -0.639 44.559 45.100 0.164 0.000 0.791 133 G HN 0.523 nan 8.290 nan 0.000 0.537 134 Y N 0.257 120.612 120.300 0.091 0.000 2.497 134 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 134 Y C 1.265 177.237 175.900 0.120 0.000 1.199 134 Y CA -0.235 57.923 58.100 0.097 0.000 1.425 134 Y CB 0.562 39.072 38.460 0.083 0.000 1.291 134 Y HN 0.362 nan 8.280 nan 0.000 0.562 135 C N -0.195 119.309 119.300 0.341 0.000 3.260 135 C HA 0.402 4.862 4.460 -0.000 0.000 0.366 135 C C -1.296 173.855 174.990 0.268 0.000 1.537 135 C CA -1.311 57.859 59.018 0.253 0.000 1.160 135 C CB 1.154 29.007 27.740 0.189 0.000 1.760 135 C HN 0.637 nan 8.230 nan 0.000 0.432 136 D N 3.012 123.490 120.400 0.129 0.000 2.302 136 D HA 0.462 5.102 4.640 -0.000 0.000 0.248 136 D C -2.115 174.055 176.300 -0.217 0.000 1.094 136 D CA -0.164 53.842 54.000 0.010 0.000 0.897 136 D CB 1.335 42.122 40.800 -0.021 0.000 1.200 136 D HN 0.551 nan 8.370 nan 0.000 0.429 137 P HA 0.152 nan 4.420 nan 0.000 0.271 137 P C -2.331 174.670 177.300 -0.498 0.000 1.216 137 P CA -0.946 61.544 63.100 -1.017 0.000 0.776 137 P CB 0.210 31.505 31.700 -0.676 0.000 0.881 138 P HA 0.102 nan 4.420 nan 0.000 0.274 138 P C -0.370 176.844 177.300 -0.144 0.000 1.260 138 P CA -0.347 62.633 63.100 -0.200 0.000 0.793 138 P CB 0.351 31.973 31.700 -0.130 0.000 1.048 139 A N -0.329 122.439 122.820 -0.086 0.000 2.548 139 A HA 0.410 4.730 4.320 -0.000 0.000 0.247 139 A C 1.400 178.954 177.584 -0.050 0.000 1.067 139 A CA 0.755 52.756 52.037 -0.060 0.000 0.757 139 A CB -1.526 17.450 19.000 -0.040 0.000 0.996 139 A HN 0.934 nan 8.150 nan 0.000 0.504 140 G N 1.025 109.799 108.800 -0.043 0.000 2.194 140 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.236 140 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.236 140 G C 0.150 175.036 174.900 -0.023 0.000 0.987 140 G CA 0.102 45.186 45.100 -0.027 0.000 0.635 140 G HN 1.476 nan 8.290 nan 0.000 0.520 141 V N 2.422 122.308 119.914 -0.046 0.000 2.333 141 V HA 0.549 4.669 4.120 -0.000 0.000 0.274 141 V C 0.705 176.781 176.094 -0.030 0.000 1.028 141 V CA -0.256 62.026 62.300 -0.030 0.000 0.851 141 V CB 1.442 33.230 31.823 -0.059 0.000 1.000 141 V HN 0.972 nan 8.190 nan 0.000 0.456 142 V N 4.324 124.244 119.914 0.010 0.000 2.364 142 V HA 0.593 4.713 4.120 -0.000 0.000 0.272 142 V C -0.117 176.009 176.094 0.053 0.000 1.036 142 V CA -0.622 61.687 62.300 0.016 0.000 0.880 142 V CB 1.237 33.068 31.823 0.014 0.000 0.991 142 V HN 0.417 nan 8.190 nan 0.000 0.460 143 V N 5.853 125.804 119.914 0.061 0.000 2.406 143 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 143 V C 0.914 177.046 176.094 0.062 0.000 1.043 143 V CA -0.464 61.896 62.300 0.101 0.000 0.915 143 V CB 0.921 32.830 31.823 0.144 0.000 0.988 143 V HN 1.075 nan 8.190 nan 0.000 0.466 144 R N 3.578 124.120 120.500 0.069 0.000 2.758 144 R HA -0.012 4.328 4.340 -0.000 0.000 0.263 144 R C 0.580 176.901 176.300 0.036 0.000 1.010 144 R CA -0.018 56.112 56.100 0.050 0.000 1.114 144 R CB 0.467 30.802 30.300 0.059 0.000 0.985 144 R HN 0.891 nan 8.270 nan 0.000 0.439 145 E N 1.606 121.819 120.200 0.021 0.000 2.418 145 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 145 E C 0.642 177.253 176.600 0.019 0.000 1.070 145 E CA 0.939 57.342 56.400 0.006 0.000 0.931 145 E CB 0.349 30.052 29.700 0.005 0.000 0.954 145 E HN 0.800 nan 8.360 nan 0.000 0.439 146 G N 2.850 111.654 108.800 0.006 0.000 2.284 146 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 146 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 146 G C 0.215 175.188 174.900 0.121 0.000 0.997 146 G CA 0.582 45.712 45.100 0.051 0.000 0.621 146 G HN 0.414 nan 8.290 nan 0.000 0.534 147 L N -0.026 121.255 121.223 0.097 0.000 2.365 147 L HA 0.787 5.127 4.340 -0.000 0.000 0.267 147 L C 0.411 177.385 176.870 0.173 0.000 1.033 147 L CA -1.202 53.766 54.840 0.214 0.000 0.802 147 L CB 1.409 43.554 42.059 0.144 0.000 1.267 147 L HN 0.196 nan 8.230 nan 0.000 0.457 148 H N -1.174 117.949 119.070 0.089 0.000 2.797 148 H HA 0.342 4.898 4.556 -0.000 0.000 0.372 148 H C -1.375 174.079 175.328 0.210 0.000 1.168 148 H CA -0.569 55.570 56.048 0.151 0.000 1.163 148 H CB 1.403 31.256 29.762 0.152 0.000 1.778 148 H HN 0.299 nan 8.280 nan 0.000 0.551 149 Y N 1.875 122.328 120.300 0.254 0.000 2.327 149 Y HA 0.314 4.864 4.550 -0.000 0.000 0.336 149 Y C -0.441 175.586 175.900 0.212 0.000 1.035 149 Y CA -0.186 58.028 58.100 0.189 0.000 1.165 149 Y CB 0.605 39.134 38.460 0.116 0.000 1.181 149 Y HN 0.583 nan 8.280 nan 0.000 0.494 150 N N 8.190 126.607 118.700 -0.470 0.000 2.519 150 N HA 0.222 4.962 4.740 -0.000 0.000 0.291 150 N C -2.549 172.622 175.510 -0.564 0.000 1.107 150 N CA -1.738 51.067 53.050 -0.408 0.000 0.904 150 N CB 2.680 40.907 38.487 -0.434 0.000 1.500 150 N HN 0.345 nan 8.380 nan 0.000 0.510 151 P HA -0.081 nan 4.420 nan 0.000 0.221 151 P C 0.852 177.997 177.300 -0.259 0.000 1.150 151 P CA 0.979 63.843 63.100 -0.393 0.000 0.800 151 P CB 0.237 31.768 31.700 -0.282 0.000 0.787 152 Y N -1.003 119.265 120.300 -0.054 0.000 2.439 152 Y HA 0.082 4.632 4.550 -0.000 0.000 0.292 152 Y C 1.379 177.367 175.900 0.147 0.000 1.130 152 Y CA -0.050 58.070 58.100 0.033 0.000 1.254 152 Y CB -1.017 37.416 38.460 -0.046 0.000 1.000 152 Y HN -0.122 nan 8.280 nan 0.000 0.554 153 F N 4.178 124.168 119.950 0.067 0.000 2.410 153 F HA 0.365 4.892 4.527 -0.000 0.000 0.348 153 F C -2.213 173.629 175.800 0.070 0.000 1.106 153 F CA -3.732 54.335 58.000 0.111 0.000 1.163 153 F CB 0.659 39.669 39.000 0.017 0.000 1.129 153 F HN -0.207 nan 8.300 nan 0.000 0.516 154 P HA 0.169 nan 4.420 nan 0.000 0.265 154 P C 0.377 177.493 177.300 -0.308 0.000 1.222 154 P CA 1.079 63.956 63.100 -0.373 0.000 0.767 154 P CB 0.650 32.107 31.700 -0.404 0.000 0.801 155 G N 3.559 112.317 108.800 -0.071 0.000 2.253 155 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.209 155 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.209 155 G C 0.618 175.577 174.900 0.098 0.000 0.997 155 G CA 0.326 45.450 45.100 0.040 0.000 0.640 155 G HN 0.394 nan 8.290 nan 0.000 0.496 156 Q N -2.014 117.833 119.800 0.078 0.000 2.258 156 Q HA -0.190 4.150 4.340 -0.000 0.000 0.167 156 Q C 0.945 176.903 176.000 -0.070 0.000 0.586 156 Q CA 2.541 58.269 55.803 -0.125 0.000 1.398 156 Q CB -2.074 26.541 28.738 -0.205 0.000 1.415 156 Q HN 2.216 nan 8.270 nan 0.000 0.903 157 A N 0.482 123.410 122.820 0.180 0.000 2.444 157 A HA 0.657 4.977 4.320 -0.000 0.000 0.332 157 A C -0.367 177.300 177.584 0.140 0.000 1.430 157 A CA -0.395 51.748 52.037 0.177 0.000 0.975 157 A CB 0.271 19.383 19.000 0.185 0.000 1.147 157 A HN 0.340 nan 8.150 nan 0.000 0.524 158 I N 2.158 122.689 120.570 -0.064 0.000 2.498 158 I HA 0.511 4.681 4.170 -0.000 0.000 0.301 158 I C 1.215 177.231 176.117 -0.169 0.000 0.984 158 I CA -0.333 60.677 61.300 -0.485 0.000 1.204 158 I CB 1.944 39.556 38.000 -0.646 0.000 1.362 158 I HN 0.566 nan 8.210 nan 0.000 0.471 159 G N 6.566 115.242 108.800 -0.207 0.000 2.985 159 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 159 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 159 G C 0.431 175.257 174.900 -0.123 0.000 1.165 159 G CA -0.231 44.827 45.100 -0.070 0.000 0.776 159 G HN 0.535 nan 8.290 nan 0.000 0.541 160 M N 1.984 121.477 119.600 -0.178 0.000 2.061 160 M HA 0.696 5.176 4.480 -0.000 0.000 0.346 160 M C 0.056 176.125 176.300 -0.385 0.000 1.112 160 M CA -0.699 54.493 55.300 -0.179 0.000 1.021 160 M CB 1.292 33.876 32.600 -0.028 0.000 1.530 160 M HN 0.021 nan 8.290 nan 0.000 0.437 161 A N 6.618 129.065 122.820 -0.622 0.000 2.462 161 A HA 0.478 4.798 4.320 -0.000 0.000 0.243 161 A C -2.413 174.838 177.584 -0.554 0.000 1.076 161 A CA -1.214 50.298 52.037 -0.874 0.000 0.773 161 A CB -0.711 18.020 19.000 -0.448 0.000 1.010 161 A HN 0.658 nan 8.150 nan 0.000 0.493 162 P HA -0.044 nan 4.420 nan 0.000 0.251 162 P C -1.664 175.501 177.300 -0.225 0.000 1.154 162 P CA -0.329 62.356 63.100 -0.692 0.000 0.805 162 P CB 0.068 31.372 31.700 -0.660 0.000 0.759 163 P HA -0.054 nan 4.420 nan 0.000 0.221 163 P C 0.438 177.614 177.300 -0.208 0.000 1.150 163 P CA 1.187 64.221 63.100 -0.110 0.000 0.800 163 P CB 0.224 31.903 31.700 -0.035 0.000 0.787 164 I N -2.078 118.391 120.570 -0.168 0.000 2.509 164 I HA 0.608 4.778 4.170 -0.000 0.000 0.293 164 I C -1.095 174.937 176.117 -0.142 0.000 1.020 164 I CA -1.712 59.428 61.300 -0.266 0.000 1.088 164 I CB 1.945 39.845 38.000 -0.166 0.000 1.267 164 I HN -0.164 nan 8.210 nan 0.000 0.430 165 Y N 2.041 122.309 120.300 -0.053 0.000 2.513 165 Y HA 0.492 5.041 4.550 -0.000 0.000 0.340 165 Y C -0.482 175.385 175.900 -0.054 0.000 1.055 165 Y CA -1.440 56.632 58.100 -0.047 0.000 1.020 165 Y CB 0.559 38.991 38.460 -0.048 0.000 1.301 165 Y HN 0.527 nan 8.280 nan 0.000 0.453 166 N N 3.172 121.973 118.700 0.168 0.000 2.073 166 N HA -0.158 4.582 4.740 -0.000 0.000 0.276 166 N C 0.119 175.684 175.510 0.092 0.000 1.253 166 N CA 1.928 55.028 53.050 0.083 0.000 0.815 166 N CB 0.170 38.694 38.487 0.062 0.000 1.051 166 N HN 1.031 nan 8.380 nan 0.000 0.477 167 E N -0.542 119.651 120.200 -0.011 0.000 3.426 167 E HA -0.291 4.059 4.350 -0.000 0.000 0.291 167 E C 0.989 177.573 176.600 -0.025 0.000 0.898 167 E CA 0.544 56.922 56.400 -0.038 0.000 0.970 167 E CB -1.300 28.399 29.700 -0.002 0.000 1.489 167 E HN 0.673 nan 8.360 nan 0.000 0.461 168 I N 0.628 121.178 120.570 -0.033 0.000 2.597 168 I HA -0.179 3.991 4.170 -0.000 0.000 0.262 168 I C 1.050 177.078 176.117 -0.148 0.000 1.194 168 I CA 1.484 62.710 61.300 -0.123 0.000 1.437 168 I CB 0.108 37.732 38.000 -0.627 0.000 1.096 168 I HN 0.294 nan 8.210 nan 0.000 0.451 169 L N -2.079 119.035 121.223 -0.182 0.000 2.669 169 L HA 0.609 4.949 4.340 -0.000 0.000 0.255 169 L C -1.718 175.022 176.870 -0.218 0.000 1.123 169 L CA -0.905 53.825 54.840 -0.184 0.000 0.941 169 L CB 1.806 43.736 42.059 -0.215 0.000 1.552 169 L HN -0.190 nan 8.230 nan 0.000 0.394 170 E N 0.571 120.660 120.200 -0.185 0.000 2.343 170 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 170 E C -1.888 174.677 176.600 -0.058 0.000 0.908 170 E CA -0.418 55.884 56.400 -0.162 0.000 0.814 170 E CB 1.716 31.371 29.700 -0.076 0.000 1.302 170 E HN 0.495 nan 8.360 nan 0.000 0.408 171 Y N 2.155 122.437 120.300 -0.030 0.000 2.745 171 Y HA -0.088 4.462 4.550 -0.000 0.000 0.335 171 Y C 1.351 177.239 175.900 -0.020 0.000 1.212 171 Y CA -0.352 57.731 58.100 -0.028 0.000 1.535 171 Y CB 0.166 38.615 38.460 -0.019 0.000 1.220 171 Y HN 0.624 nan 8.280 nan 0.000 0.531 172 D N -0.234 120.251 120.400 0.142 0.000 2.390 172 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 172 D C 0.825 177.157 176.300 0.053 0.000 1.040 172 D CA 0.774 54.817 54.000 0.071 0.000 0.923 172 D CB -0.090 40.739 40.800 0.047 0.000 0.886 172 D HN 0.641 nan 8.370 nan 0.000 0.532 173 D N -0.540 119.900 120.400 0.066 0.000 2.369 173 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 173 D C 1.495 177.821 176.300 0.044 0.000 1.077 173 D CA 0.365 54.382 54.000 0.027 0.000 0.842 173 D CB -0.175 40.613 40.800 -0.020 0.000 0.947 173 D HN 0.250 nan 8.370 nan 0.000 0.509 174 G N 0.316 109.162 108.800 0.077 0.000 2.142 174 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 174 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 174 G C 0.028 174.981 174.900 0.088 0.000 1.015 174 G CA 0.243 45.384 45.100 0.068 0.000 0.716 174 G HN 0.397 nan 8.290 nan 0.000 0.508 175 T N 1.738 116.385 114.554 0.155 0.000 2.767 175 T HA 0.507 4.857 4.350 -0.000 0.000 0.288 175 T C -2.169 172.649 174.700 0.196 0.000 0.963 175 T CA -0.946 61.263 62.100 0.181 0.000 1.019 175 T CB 1.807 70.799 68.868 0.207 0.000 0.923 175 T HN 0.028 nan 8.240 nan 0.000 0.468 176 P HA 0.115 nan 4.420 nan 0.000 0.254 176 P C -0.299 177.033 177.300 0.053 0.000 1.186 176 P CA -0.082 63.057 63.100 0.066 0.000 0.868 176 P CB -0.107 31.627 31.700 0.056 0.000 0.856 177 A N 3.485 126.271 122.820 -0.056 0.000 3.065 177 A HA 0.167 4.487 4.320 -0.000 0.000 0.262 177 A C 1.136 178.664 177.584 -0.093 0.000 1.901 177 A CA -0.023 51.892 52.037 -0.203 0.000 1.475 177 A CB -1.257 17.484 19.000 -0.432 0.000 0.984 177 A HN 0.512 nan 8.150 nan 0.000 0.618 178 T N -2.118 112.434 114.554 -0.003 0.000 2.754 178 T HA 0.277 4.626 4.350 -0.000 0.000 0.286 178 T C 1.288 175.997 174.700 0.017 0.000 0.997 178 T CA -0.001 62.111 62.100 0.019 0.000 0.982 178 T CB 0.524 69.422 68.868 0.050 0.000 1.027 178 T HN 0.412 nan 8.240 nan 0.000 0.529 179 M N 0.989 120.605 119.600 0.027 0.000 2.077 179 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 179 M C 2.400 178.710 176.300 0.017 0.000 1.070 179 M CA 2.386 57.693 55.300 0.012 0.000 1.125 179 M CB -0.593 32.021 32.600 0.022 0.000 1.339 179 M HN 0.906 nan 8.290 nan 0.000 0.409 180 S N -0.371 115.365 115.700 0.060 0.000 2.402 180 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 180 S C 1.721 176.448 174.600 0.211 0.000 1.021 180 S CA 1.271 59.548 58.200 0.128 0.000 0.974 180 S CB -0.560 62.784 63.200 0.240 0.000 0.800 180 S HN 0.585 nan 8.310 nan 0.000 0.484 181 Q N 1.770 121.669 119.800 0.165 0.000 2.096 181 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 181 Q C 1.810 177.961 176.000 0.250 0.000 0.982 181 Q CA 1.871 57.793 55.803 0.198 0.000 0.850 181 Q CB -0.721 28.126 28.738 0.181 0.000 0.901 181 Q HN 0.708 nan 8.270 nan 0.000 0.422 182 I N -0.006 120.677 120.570 0.189 0.000 2.072 182 I HA -0.308 3.862 4.170 -0.000 0.000 0.235 182 I C 2.235 178.466 176.117 0.191 0.000 1.058 182 I CA 1.069 62.490 61.300 0.202 0.000 1.320 182 I CB -0.770 37.253 38.000 0.038 0.000 1.047 182 I HN 0.361 nan 8.210 nan 0.000 0.397 183 A N 0.698 123.574 122.820 0.092 0.000 1.954 183 A HA -0.341 3.979 4.320 -0.000 0.000 0.222 183 A C 2.371 180.182 177.584 0.377 0.000 1.199 183 A CA 2.344 54.412 52.037 0.051 0.000 0.657 183 A CB -0.757 18.001 19.000 -0.404 0.000 0.823 183 A HN 0.382 nan 8.150 nan 0.000 0.463 184 K N -0.432 120.301 120.400 0.556 0.000 2.057 184 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 184 K C 1.390 178.235 176.600 0.407 0.000 1.049 184 K CA 2.005 58.610 56.287 0.530 0.000 0.931 184 K CB -0.488 32.184 32.500 0.285 0.000 0.714 184 K HN 0.491 nan 8.250 nan 0.000 0.440 185 D N 0.549 121.124 120.400 0.292 0.000 2.097 185 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 185 D C 1.919 178.355 176.300 0.228 0.000 0.984 185 D CA 0.896 55.021 54.000 0.209 0.000 0.826 185 D CB -0.400 40.464 40.800 0.107 0.000 0.973 185 D HN 0.040 nan 8.370 nan 0.000 0.460 186 V N 0.525 120.578 119.914 0.232 0.000 2.490 186 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 186 V C 2.349 178.614 176.094 0.285 0.000 1.061 186 V CA 1.465 63.915 62.300 0.250 0.000 1.064 186 V CB -0.313 31.626 31.823 0.194 0.000 0.670 186 V HN 0.264 nan 8.190 nan 0.000 0.461 187 C N -0.604 118.856 119.300 0.267 0.000 2.457 187 C HA -0.099 4.361 4.460 -0.000 0.000 0.278 187 C C 2.761 177.789 174.990 0.064 0.000 1.309 187 C CA 1.594 60.715 59.018 0.171 0.000 1.735 187 C CB -1.245 26.658 27.740 0.272 0.000 1.992 187 C HN 0.635 nan 8.230 nan 0.000 0.493 188 T N 0.645 115.311 114.554 0.187 0.000 2.881 188 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 188 T C 1.385 176.143 174.700 0.096 0.000 1.068 188 T CA 1.259 63.441 62.100 0.136 0.000 1.131 188 T CB -0.313 68.710 68.868 0.257 0.000 0.871 188 T HN 0.576 nan 8.240 nan 0.000 0.479 189 F N 1.796 121.764 119.950 0.030 0.000 2.118 189 F HA 0.168 4.695 4.527 -0.000 0.000 0.293 189 F C 1.729 177.575 175.800 0.078 0.000 1.102 189 F CA 0.808 58.847 58.000 0.065 0.000 1.247 189 F CB -0.546 38.509 39.000 0.092 0.000 1.017 189 F HN -0.007 nan 8.300 nan 0.000 0.475 190 L N 0.449 121.637 121.223 -0.058 0.000 2.551 190 L HA -0.187 4.153 4.340 -0.000 0.000 0.230 190 L C 2.286 179.003 176.870 -0.255 0.000 1.163 190 L CA 0.981 55.691 54.840 -0.216 0.000 0.826 190 L CB -0.737 41.284 42.059 -0.064 0.000 0.943 190 L HN 0.205 nan 8.230 nan 0.000 0.452 191 R N -0.110 120.243 120.500 -0.244 0.000 2.062 191 R HA -0.143 4.197 4.340 -0.000 0.000 0.218 191 R C 2.047 178.177 176.300 -0.283 0.000 1.161 191 R CA 1.054 56.974 56.100 -0.299 0.000 0.994 191 R CB -1.088 28.935 30.300 -0.461 0.000 0.888 191 R HN 0.276 nan 8.270 nan 0.000 0.442 192 W N 1.405 122.444 121.300 -0.434 0.000 2.308 192 W HA -0.217 4.443 4.660 -0.000 0.000 0.301 192 W C 1.767 178.048 176.519 -0.397 0.000 1.220 192 W CA 2.885 60.008 57.345 -0.371 0.000 1.240 192 W CB -0.480 28.803 29.460 -0.294 0.000 1.142 192 W HN 0.270 nan 8.180 nan 0.000 0.521 193 A N 0.566 123.140 122.820 -0.411 0.000 1.898 193 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 193 A C 2.036 179.207 177.584 -0.688 0.000 1.181 193 A CA 2.111 53.734 52.037 -0.690 0.000 0.620 193 A CB -1.500 17.094 19.000 -0.676 0.000 0.819 193 A HN 0.484 nan 8.150 nan 0.000 0.442 194 A N -0.411 122.095 122.820 -0.524 0.000 2.239 194 A HA 0.231 4.551 4.320 -0.000 0.000 0.209 194 A C 0.550 177.924 177.584 -0.349 0.000 1.171 194 A CA 1.074 52.829 52.037 -0.470 0.000 0.768 194 A CB -0.483 18.363 19.000 -0.257 0.000 0.790 194 A HN 0.794 nan 8.150 nan 0.000 0.478 195 E N -3.088 116.868 120.200 -0.407 0.000 2.428 195 E HA 0.109 4.459 4.350 -0.000 0.000 0.311 195 E C -2.633 173.765 176.600 -0.336 0.000 1.077 195 E CA -1.101 55.129 56.400 -0.284 0.000 0.657 195 E CB -0.636 28.991 29.700 -0.121 0.000 1.268 195 E HN 0.050 nan 8.360 nan 0.000 0.407 196 P HA -0.302 nan 4.420 nan 0.000 0.218 196 P C 1.375 178.560 177.300 -0.191 0.000 1.146 196 P CA 1.726 64.448 63.100 -0.631 0.000 0.820 196 P CB 0.165 31.427 31.700 -0.730 0.000 0.778 197 E N -0.527 119.596 120.200 -0.129 0.000 2.058 197 E HA -0.333 4.017 4.350 -0.000 0.000 0.194 197 E C 1.743 178.365 176.600 0.037 0.000 0.997 197 E CA 1.286 57.663 56.400 -0.037 0.000 0.801 197 E CB -1.665 28.004 29.700 -0.052 0.000 0.746 197 E HN 0.353 nan 8.360 nan 0.000 0.450 198 H N 2.299 121.329 119.070 -0.066 0.000 1.583 198 H HA -0.295 4.261 4.556 -0.000 0.000 0.120 198 H C 1.400 176.739 175.328 0.019 0.000 1.191 198 H CA 3.135 59.166 56.048 -0.028 0.000 1.833 198 H CB -0.778 28.962 29.762 -0.036 0.000 2.184 198 H HN 0.255 nan 8.280 nan 0.000 0.929 199 D N 0.208 120.776 120.400 0.281 0.000 2.106 199 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 199 D C 2.537 178.874 176.300 0.063 0.000 0.997 199 D CA 1.793 55.914 54.000 0.201 0.000 0.834 199 D CB -0.589 40.367 40.800 0.261 0.000 0.956 199 D HN 0.595 nan 8.370 nan 0.000 0.448 200 Q N 0.163 119.998 119.800 0.059 0.000 2.167 200 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 200 Q C 2.169 178.162 176.000 -0.012 0.000 0.970 200 Q CA 1.002 56.819 55.803 0.024 0.000 0.855 200 Q CB 0.070 28.823 28.738 0.026 0.000 0.911 200 Q HN 0.134 nan 8.270 nan 0.000 0.438 201 R N 0.209 120.687 120.500 -0.037 0.000 2.120 201 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 201 R C 1.691 177.943 176.300 -0.080 0.000 1.123 201 R CA 1.628 57.689 56.100 -0.065 0.000 0.975 201 R CB 0.141 30.384 30.300 -0.094 0.000 0.866 201 R HN 0.139 nan 8.270 nan 0.000 0.446 202 K N -0.528 119.813 120.400 -0.098 0.000 2.211 202 K HA -0.017 4.303 4.320 -0.000 0.000 0.201 202 K C 2.147 178.723 176.600 -0.040 0.000 1.052 202 K CA 0.506 56.742 56.287 -0.086 0.000 0.973 202 K CB -0.010 32.418 32.500 -0.119 0.000 0.766 202 K HN 0.093 nan 8.250 nan 0.000 0.466 203 R N 1.062 121.549 120.500 -0.022 0.000 2.096 203 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 203 R C 2.127 178.420 176.300 -0.011 0.000 1.127 203 R CA 1.264 57.359 56.100 -0.008 0.000 0.968 203 R CB -0.014 30.287 30.300 0.003 0.000 0.861 203 R HN 0.148 nan 8.270 nan 0.000 0.440 204 M N -0.610 118.980 119.600 -0.016 0.000 2.077 204 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 204 M C 2.347 178.636 176.300 -0.018 0.000 1.070 204 M CA 1.813 57.104 55.300 -0.015 0.000 1.125 204 M CB -0.599 31.990 32.600 -0.018 0.000 1.339 204 M HN 0.408 nan 8.290 nan 0.000 0.409 205 G N 0.724 109.508 108.800 -0.026 0.000 2.545 205 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.222 205 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.222 205 G C 1.383 176.272 174.900 -0.018 0.000 1.126 205 G CA 1.226 46.310 45.100 -0.026 0.000 0.754 205 G HN 0.328 nan 8.290 nan 0.000 0.583 206 L N 0.475 121.688 121.223 -0.015 0.000 1.961 206 L HA 0.082 4.422 4.340 -0.000 0.000 0.209 206 L C 2.829 179.694 176.870 -0.008 0.000 1.075 206 L CA 2.266 57.100 54.840 -0.010 0.000 0.749 206 L CB -0.666 41.389 42.059 -0.007 0.000 0.890 206 L HN 0.149 nan 8.230 nan 0.000 0.433 207 K N -0.914 119.482 120.400 -0.007 0.000 2.144 207 K HA -0.275 4.044 4.320 -0.000 0.000 0.209 207 K C 2.119 178.716 176.600 -0.005 0.000 1.047 207 K CA 1.983 58.267 56.287 -0.005 0.000 0.927 207 K CB -0.454 32.043 32.500 -0.004 0.000 0.716 207 K HN 0.412 nan 8.250 nan 0.000 0.454 208 M N 1.269 120.864 119.600 -0.007 0.000 2.086 208 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 208 M C 1.961 178.257 176.300 -0.006 0.000 1.067 208 M CA 1.654 56.950 55.300 -0.007 0.000 1.116 208 M CB -0.465 32.129 32.600 -0.011 0.000 1.348 208 M HN 0.179 nan 8.290 nan 0.000 0.407 209 L N 0.079 121.298 121.223 -0.007 0.000 1.989 209 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 209 L C 2.562 179.430 176.870 -0.004 0.000 1.071 209 L CA 1.276 56.112 54.840 -0.006 0.000 0.749 209 L CB -0.878 41.177 42.059 -0.008 0.000 0.890 209 L HN 0.362 nan 8.230 nan 0.000 0.431 210 L N -0.643 120.578 121.223 -0.004 0.000 1.989 210 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 210 L C 2.621 179.491 176.870 -0.000 0.000 1.071 210 L CA 1.220 56.059 54.840 -0.002 0.000 0.749 210 L CB -0.538 41.519 42.059 -0.002 0.000 0.890 210 L HN 0.258 nan 8.230 nan 0.000 0.431 211 I N -0.552 120.019 120.570 0.001 0.000 2.226 211 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 211 I C 2.842 178.963 176.117 0.007 0.000 1.100 211 I CA 1.419 62.721 61.300 0.004 0.000 1.374 211 I CB -1.123 36.879 38.000 0.003 0.000 1.057 211 I HN 0.248 nan 8.210 nan 0.000 0.413 212 S N 0.489 116.192 115.700 0.004 0.000 2.370 212 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 212 S C 2.215 176.820 174.600 0.008 0.000 1.033 212 S CA 1.570 59.773 58.200 0.007 0.000 1.011 212 S CB -0.146 63.055 63.200 0.002 0.000 0.852 212 S HN 0.488 nan 8.310 nan 0.000 0.457 213 A N 1.760 124.582 122.820 0.004 0.000 1.841 213 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 213 A C 2.191 179.780 177.584 0.009 0.000 1.199 213 A CA 1.829 53.867 52.037 0.002 0.000 0.621 213 A CB -1.313 17.686 19.000 -0.003 0.000 0.835 213 A HN 0.611 nan 8.150 nan 0.000 0.445 214 L N -0.991 120.237 121.223 0.008 0.000 2.021 214 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 214 L C 2.278 179.163 176.870 0.024 0.000 1.074 214 L CA 2.416 57.263 54.840 0.012 0.000 0.760 214 L CB -0.519 41.544 42.059 0.007 0.000 0.889 214 L HN 0.346 nan 8.230 nan 0.000 0.433 215 L N -0.919 120.319 121.223 0.026 0.000 2.044 215 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 215 L C 2.437 179.340 176.870 0.055 0.000 1.075 215 L CA 2.336 57.198 54.840 0.037 0.000 0.747 215 L CB -1.038 41.038 42.059 0.029 0.000 0.903 215 L HN 0.345 nan 8.230 nan 0.000 0.435 216 T N -0.918 113.666 114.554 0.050 0.000 2.803 216 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 216 T C 1.960 176.727 174.700 0.112 0.000 1.052 216 T CA 1.515 63.657 62.100 0.070 0.000 1.136 216 T CB -0.195 68.698 68.868 0.042 0.000 0.864 216 T HN 0.399 nan 8.240 nan 0.000 0.467 217 S N 1.380 117.133 115.700 0.089 0.000 2.336 217 S HA 0.023 4.493 4.470 -0.000 0.000 0.214 217 S C 2.053 176.753 174.600 0.167 0.000 1.032 217 S CA 0.915 59.185 58.200 0.118 0.000 1.001 217 S CB -0.672 62.565 63.200 0.061 0.000 0.953 217 S HN 0.356 nan 8.310 nan 0.000 0.430 218 L N 1.254 122.544 121.223 0.111 0.000 2.030 218 L HA -0.235 4.105 4.340 -0.000 0.000 0.222 218 L C 2.365 179.341 176.870 0.177 0.000 1.082 218 L CA 1.467 56.380 54.840 0.121 0.000 0.785 218 L CB -0.844 41.259 42.059 0.073 0.000 0.895 218 L HN 0.295 nan 8.230 nan 0.000 0.439 219 L N -2.038 119.270 121.223 0.142 0.000 2.201 219 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 219 L C 2.495 179.441 176.870 0.127 0.000 1.105 219 L CA 0.938 55.852 54.840 0.122 0.000 0.775 219 L CB -0.543 41.573 42.059 0.094 0.000 0.913 219 L HN 0.224 nan 8.230 nan 0.000 0.440 220 Y N -0.777 119.578 120.300 0.093 0.000 2.293 220 Y HA -0.318 4.232 4.550 -0.000 0.000 0.291 220 Y C 2.549 178.521 175.900 0.121 0.000 1.137 220 Y CA 1.420 59.568 58.100 0.080 0.000 1.202 220 Y CB -0.094 38.404 38.460 0.064 0.000 0.990 220 Y HN 0.164 nan 8.280 nan 0.000 0.537 221 Y N 0.022 120.347 120.300 0.042 0.000 2.153 221 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 221 Y C 2.169 178.072 175.900 0.005 0.000 1.127 221 Y CA 1.924 60.038 58.100 0.023 0.000 1.131 221 Y CB -0.523 37.978 38.460 0.068 0.000 0.995 221 Y HN 0.082 nan 8.280 nan 0.000 0.505 222 M N 0.379 119.973 119.600 -0.010 0.000 2.149 222 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 222 M C 2.302 178.564 176.300 -0.064 0.000 1.064 222 M CA 1.842 57.097 55.300 -0.076 0.000 1.102 222 M CB -0.393 32.233 32.600 0.043 0.000 1.369 222 M HN 0.108 nan 8.290 nan 0.000 0.408 223 K N 0.766 121.118 120.400 -0.080 0.000 2.057 223 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 223 K C 1.982 178.561 176.600 -0.034 0.000 1.050 223 K CA 1.444 57.712 56.287 -0.033 0.000 0.935 223 K CB -0.126 32.287 32.500 -0.145 0.000 0.715 223 K HN 0.235 nan 8.250 nan 0.000 0.439 224 R N -0.133 120.212 120.500 -0.258 0.000 2.075 224 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 224 R C 2.360 178.581 176.300 -0.132 0.000 1.126 224 R CA 1.551 57.521 56.100 -0.216 0.000 0.963 224 R CB -1.176 28.948 30.300 -0.293 0.000 0.858 224 R HN 0.492 nan 8.270 nan 0.000 0.435 225 H N 1.599 120.452 119.070 -0.361 0.000 2.265 225 H HA -0.124 4.432 4.556 -0.000 0.000 0.293 225 H C 1.876 177.108 175.328 -0.161 0.000 1.089 225 H CA 2.132 57.963 56.048 -0.361 0.000 1.244 225 H CB 0.229 29.662 29.762 -0.548 0.000 1.355 225 H HN -0.107 nan 8.280 nan 0.000 0.485 226 K N -0.047 120.317 120.400 -0.060 0.000 1.985 226 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 226 K C 2.302 178.818 176.600 -0.140 0.000 1.047 226 K CA 1.567 57.792 56.287 -0.105 0.000 0.932 226 K CB -1.162 31.308 32.500 -0.050 0.000 0.716 226 K HN 0.457 nan 8.250 nan 0.000 0.439 227 W N 2.390 123.600 121.300 -0.150 0.000 2.341 227 W HA -0.227 4.433 4.660 -0.000 0.000 0.283 227 W C 2.546 178.985 176.519 -0.133 0.000 1.215 227 W CA 1.951 59.220 57.345 -0.127 0.000 1.211 227 W CB -0.716 28.673 29.460 -0.118 0.000 1.131 227 W HN 0.270 nan 8.180 nan 0.000 0.552 228 S N -0.044 115.670 115.700 0.024 0.000 2.378 228 S HA -0.333 4.137 4.470 -0.000 0.000 0.229 228 S C 1.813 176.388 174.600 -0.041 0.000 1.052 228 S CA 1.995 60.174 58.200 -0.035 0.000 1.084 228 S CB -1.376 61.743 63.200 -0.135 0.000 0.950 228 S HN 0.116 nan 8.310 nan 0.000 0.440 229 V N 2.066 121.919 119.914 -0.101 0.000 2.311 229 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 229 V C 2.494 178.553 176.094 -0.059 0.000 1.077 229 V CA 2.308 64.549 62.300 -0.098 0.000 1.067 229 V CB -0.783 30.956 31.823 -0.141 0.000 0.659 229 V HN 0.528 nan 8.190 nan 0.000 0.451 230 L N -1.479 119.723 121.223 -0.035 0.000 2.416 230 L HA 0.036 4.376 4.340 -0.000 0.000 0.216 230 L C 2.524 179.444 176.870 0.084 0.000 1.098 230 L CA 0.530 55.381 54.840 0.018 0.000 0.840 230 L CB -0.316 41.757 42.059 0.023 0.000 0.981 230 L HN 0.217 nan 8.230 nan 0.000 0.462 231 K N 0.211 120.673 120.400 0.102 0.000 2.031 231 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 231 K C 2.247 178.871 176.600 0.040 0.000 1.049 231 K CA 1.687 58.023 56.287 0.082 0.000 0.939 231 K CB -0.367 32.176 32.500 0.072 0.000 0.717 231 K HN 0.314 nan 8.250 nan 0.000 0.438 232 S N 0.732 116.444 115.700 0.021 0.000 2.489 232 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 232 S C 1.075 175.679 174.600 0.007 0.000 0.995 232 S CA -0.194 58.012 58.200 0.010 0.000 0.934 232 S CB -0.155 63.044 63.200 -0.002 0.000 0.771 232 S HN 0.171 nan 8.310 nan 0.000 0.522 233 R N 2.026 122.530 120.500 0.007 0.000 2.538 233 R HA -0.005 4.335 4.340 -0.000 0.000 0.273 233 R C -0.861 175.444 176.300 0.009 0.000 0.967 233 R CA 0.847 56.949 56.100 0.003 0.000 1.101 233 R CB 0.204 30.506 30.300 0.002 0.000 0.908 233 R HN 0.351 nan 8.270 nan 0.000 0.411 234 K N 5.520 125.924 120.400 0.006 0.000 2.397 234 K HA 0.344 4.664 4.320 -0.000 0.000 0.253 234 K C -0.619 175.989 176.600 0.013 0.000 0.932 234 K CA -0.661 55.633 56.287 0.011 0.000 0.795 234 K CB 1.992 34.498 32.500 0.010 0.000 1.159 234 K HN 0.568 nan 8.250 nan 0.000 0.424 235 M N 0.175 119.786 119.600 0.019 0.000 2.572 235 M HA 0.850 5.330 4.480 -0.000 0.000 0.299 235 M C -1.557 174.766 176.300 0.039 0.000 1.205 235 M CA -0.810 54.505 55.300 0.026 0.000 0.876 235 M CB 2.415 35.029 32.600 0.023 0.000 1.728 235 M HN 0.582 nan 8.290 nan 0.000 0.458 236 A N 1.873 124.726 122.820 0.055 0.000 2.475 236 A HA 0.681 5.001 4.320 -0.000 0.000 0.301 236 A C -2.274 175.394 177.584 0.140 0.000 1.059 236 A CA -0.526 51.558 52.037 0.077 0.000 0.710 236 A CB 1.516 20.544 19.000 0.046 0.000 1.288 236 A HN 0.876 nan 8.150 nan 0.000 0.408 237 Y N 2.070 122.369 120.300 -0.001 0.000 2.504 237 Y HA 0.522 5.071 4.550 -0.000 0.000 0.339 237 Y C 0.151 176.050 175.900 -0.002 0.000 0.974 237 Y CA -0.885 57.214 58.100 -0.001 0.000 1.232 237 Y CB 0.600 39.060 38.460 -0.001 0.000 1.108 237 Y HN 0.598 nan 8.280 nan 0.000 0.509 238 R N 7.554 127.980 120.500 -0.122 0.000 3.256 238 R HA 0.259 4.599 4.340 -0.000 0.000 0.263 238 R C -2.079 174.044 176.300 -0.295 0.000 1.388 238 R CA -1.594 54.368 56.100 -0.230 0.000 1.580 238 R CB 0.119 30.366 30.300 -0.088 0.000 1.255 238 R HN 0.583 nan 8.270 nan 0.000 0.640 239 P HA 0.070 nan 4.420 nan 0.000 0.273 239 P C -2.352 174.834 177.300 -0.189 0.000 1.258 239 P CA -0.757 62.110 63.100 -0.387 0.000 0.802 239 P CB -0.093 31.257 31.700 -0.583 0.000 1.040 240 P HA 0.314 nan 4.420 nan 0.000 0.275 240 P C -1.326 175.936 177.300 -0.064 0.000 1.227 240 P CA -0.018 63.045 63.100 -0.060 0.000 0.781 240 P CB 1.413 33.096 31.700 -0.027 0.000 0.906 241 K N 0.000 120.368 120.400 -0.053 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 241 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543