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 3dog_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLXT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLRL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.632 174.600 0.054 0.000 1.055 0 S CA 0.000 58.225 58.200 0.042 0.000 1.107 0 S CB 0.000 63.221 63.200 0.035 0.000 0.593 1 M N 2.820 122.420 119.600 0.000 0.000 2.484 1 M HA 0.297 4.785 4.480 0.013 0.000 0.307 1 M C 1.070 177.390 176.300 0.033 0.000 1.149 1 M CA 0.244 55.555 55.300 0.018 0.000 0.972 1 M CB -0.447 32.011 32.600 -0.237 0.000 1.400 1 M HN 0.558 nan 8.290 nan 0.000 0.508 2 E N -0.017 120.172 120.200 -0.018 0.000 2.208 2 E HA -0.098 4.260 4.350 0.013 0.000 0.193 2 E C 0.699 177.234 176.600 -0.109 0.000 0.988 2 E CA 0.978 57.345 56.400 -0.055 0.000 0.828 2 E CB -0.359 29.309 29.700 -0.054 0.000 0.763 2 E HN 0.380 nan 8.360 nan 0.000 0.478 3 N N 0.098 118.663 118.700 -0.225 0.000 2.412 3 N HA 0.084 4.832 4.740 0.013 0.000 0.184 3 N C -0.453 174.768 175.510 -0.482 0.000 1.101 3 N CA 0.180 52.999 53.050 -0.384 0.000 0.881 3 N CB 0.071 38.252 38.487 -0.511 0.000 0.969 3 N HN 0.074 nan 8.380 nan 0.000 0.459 4 F N 0.737 120.633 119.950 -0.090 0.000 2.399 4 F HA 0.377 4.913 4.527 0.014 0.000 0.334 4 F C 0.674 176.420 175.800 -0.091 0.000 1.097 4 F CA -1.025 56.921 58.000 -0.091 0.000 1.076 4 F CB 1.229 40.160 39.000 -0.114 0.000 1.162 4 F HN -0.246 nan 8.300 nan 0.000 0.495 5 Q N 3.486 123.348 119.800 0.103 0.000 2.357 5 Q HA 0.308 4.656 4.340 0.013 0.000 0.266 5 Q C -0.987 175.031 176.000 0.029 0.000 1.021 5 Q CA -0.644 55.178 55.803 0.032 0.000 0.784 5 Q CB 1.087 29.826 28.738 0.001 0.000 1.243 5 Q HN 0.501 nan 8.270 nan 0.000 0.465 6 K N 2.212 122.612 120.400 -0.000 0.000 2.436 6 K HA 0.085 4.413 4.320 0.013 0.000 0.275 6 K C -0.002 176.611 176.600 0.022 0.000 0.999 6 K CA 0.036 56.323 56.287 0.000 0.000 0.980 6 K CB 0.932 33.388 32.500 -0.074 0.000 0.919 6 K HN 0.525 nan 8.250 nan 0.000 0.484 7 V N 1.444 121.386 119.914 0.047 0.000 2.996 7 V HA 0.001 4.129 4.120 0.013 0.000 0.235 7 V C -0.220 175.912 176.094 0.062 0.000 1.205 7 V CA 0.718 63.033 62.300 0.026 0.000 1.225 7 V CB 0.150 31.955 31.823 -0.031 0.000 0.995 7 V HN 1.001 nan 8.190 nan 0.000 0.484 8 E N -0.838 119.431 120.200 0.116 0.000 2.389 8 E HA 0.293 4.651 4.350 0.013 0.000 0.281 8 E C -1.038 175.647 176.600 0.142 0.000 1.072 8 E CA -0.858 55.618 56.400 0.127 0.000 0.845 8 E CB 1.286 31.022 29.700 0.059 0.000 1.239 8 E HN 0.030 nan 8.360 nan 0.000 0.434 9 K N 2.039 122.464 120.400 0.042 0.000 2.451 9 K HA 0.139 4.467 4.320 0.013 0.000 0.280 9 K C 0.161 176.669 176.600 -0.152 0.000 1.020 9 K CA 0.115 56.236 56.287 -0.277 0.000 1.008 9 K CB 0.481 32.790 32.500 -0.318 0.000 0.917 9 K HN 0.596 nan 8.250 nan 0.000 0.478 10 I N 1.973 122.435 120.570 -0.181 0.000 2.512 10 I HA 0.090 4.268 4.170 0.013 0.000 0.247 10 I C 1.203 177.253 176.117 -0.112 0.000 1.094 10 I CA 0.873 62.125 61.300 -0.079 0.000 1.427 10 I CB 0.306 38.292 38.000 -0.022 0.000 1.149 10 I HN 0.902 nan 8.210 nan 0.000 0.438 11 G N 0.081 108.777 108.800 -0.172 0.000 2.336 11 G HA2 0.219 4.187 3.960 0.013 0.000 0.286 11 G HA3 0.219 4.187 3.960 0.013 0.000 0.286 11 G C -1.659 173.145 174.900 -0.161 0.000 1.269 11 G CA -0.679 44.334 45.100 -0.145 0.000 0.873 11 G HN 0.048 nan 8.290 nan 0.000 0.494 12 E N 0.000 120.126 120.200 -0.123 0.000 2.244 12 E HA 0.518 4.876 4.350 0.013 0.000 0.260 12 E C 0.393 176.929 176.600 -0.107 0.000 0.884 12 E CA -0.499 55.832 56.400 -0.115 0.000 0.777 12 E CB 2.130 31.779 29.700 -0.085 0.000 1.197 12 E HN 0.720 nan 8.360 nan 0.000 0.416 13 G N 1.276 109.995 108.800 -0.135 0.000 2.783 13 G HA2 0.006 3.974 3.960 0.013 0.000 0.182 13 G HA3 0.006 3.974 3.960 0.013 0.000 0.182 13 G C 0.862 175.717 174.900 -0.075 0.000 1.516 13 G CA 0.041 45.065 45.100 -0.127 0.000 1.079 13 G HN 0.384 nan 8.290 nan 0.000 0.573 14 T N -0.359 114.171 114.554 -0.040 0.000 2.821 14 T HA 0.075 4.433 4.350 0.013 0.000 0.267 14 T C 0.085 174.887 174.700 0.170 0.000 1.046 14 T CA 1.893 64.037 62.100 0.074 0.000 1.139 14 T CB -0.390 68.566 68.868 0.148 0.000 0.871 14 T HN 0.547 nan 8.240 nan 0.000 0.454 15 Y N -1.417 118.876 120.300 -0.013 0.000 2.571 15 Y HA 0.606 5.168 4.550 0.019 0.000 0.341 15 Y C 0.121 176.017 175.900 -0.006 0.000 1.076 15 Y CA -1.471 56.624 58.100 -0.009 0.000 1.029 15 Y CB 0.769 39.228 38.460 -0.003 0.000 1.308 15 Y HN 0.291 nan 8.280 nan 0.000 0.461 16 G N 0.366 109.157 108.800 -0.015 0.000 2.750 16 G HA2 0.078 4.046 3.960 0.013 0.000 0.228 16 G HA3 0.078 4.046 3.960 0.013 0.000 0.228 16 G C -1.760 173.074 174.900 -0.111 0.000 1.367 16 G CA -0.437 44.611 45.100 -0.086 0.000 0.871 16 G HN 1.325 nan 8.290 nan 0.000 0.560 17 V N -0.475 119.395 119.914 -0.073 0.000 2.656 17 V HA 0.618 4.746 4.120 0.013 0.000 0.307 17 V C 0.430 176.486 176.094 -0.063 0.000 1.051 17 V CA -0.767 61.486 62.300 -0.077 0.000 0.893 17 V CB 1.786 33.603 31.823 -0.010 0.000 0.999 17 V HN 0.982 nan 8.190 nan 0.000 0.426 18 V N 4.749 124.564 119.914 -0.165 0.000 2.394 18 V HA 0.499 4.627 4.120 0.013 0.000 0.282 18 V C -0.984 174.983 176.094 -0.212 0.000 1.031 18 V CA -0.547 61.693 62.300 -0.100 0.000 0.881 18 V CB 1.175 32.932 31.823 -0.110 0.000 0.982 18 V HN 0.747 nan 8.190 nan 0.000 0.451 19 Y N 2.660 122.985 120.300 0.041 0.000 2.446 19 Y HA 0.459 5.017 4.550 0.013 0.000 0.345 19 Y C 0.305 176.237 175.900 0.054 0.000 0.984 19 Y CA -0.799 57.329 58.100 0.046 0.000 1.058 19 Y CB 1.864 40.355 38.460 0.051 0.000 1.220 19 Y HN 0.476 nan 8.280 nan 0.000 0.455 20 K N 2.286 122.799 120.400 0.189 0.000 2.276 20 K HA 0.766 5.094 4.320 0.013 0.000 0.283 20 K C -0.978 175.650 176.600 0.047 0.000 1.044 20 K CA -0.092 56.244 56.287 0.081 0.000 0.944 20 K CB 0.459 32.940 32.500 -0.032 0.000 1.012 20 K HN 0.825 nan 8.250 nan 0.000 0.472 21 A N 3.948 126.768 122.820 0.000 0.000 2.593 21 A HA 0.601 4.929 4.320 0.013 0.000 0.290 21 A C -1.493 176.103 177.584 0.020 0.000 1.126 21 A CA -0.894 51.158 52.037 0.025 0.000 0.695 21 A CB 1.556 20.592 19.000 0.060 0.000 1.290 21 A HN 0.800 nan 8.150 nan 0.000 0.414 22 R N 1.258 121.799 120.500 0.069 0.000 2.532 22 R HA 0.293 4.641 4.340 0.013 0.000 0.297 22 R C -1.209 175.148 176.300 0.094 0.000 0.984 22 R CA -0.652 55.478 56.100 0.050 0.000 0.884 22 R CB 1.152 31.442 30.300 -0.016 0.000 1.182 22 R HN 0.824 nan 8.270 nan 0.000 0.442 23 N N 3.459 122.206 118.700 0.078 0.000 2.452 23 N HA -0.021 4.727 4.740 0.013 0.000 0.266 23 N C 0.101 175.545 175.510 -0.111 0.000 1.209 23 N CA 0.515 53.505 53.050 -0.100 0.000 0.929 23 N CB 1.112 39.549 38.487 -0.083 0.000 1.063 23 N HN 0.633 nan 8.380 nan 0.000 0.472 24 K N 3.076 123.380 120.400 -0.159 0.000 2.296 24 K HA 0.047 4.375 4.320 0.013 0.000 0.200 24 K C 1.304 177.844 176.600 -0.100 0.000 1.048 24 K CA 0.763 56.985 56.287 -0.108 0.000 0.966 24 K CB 0.369 32.805 32.500 -0.106 0.000 0.754 24 K HN 0.541 nan 8.250 nan 0.000 0.466 25 L N -0.546 120.601 121.223 -0.127 0.000 2.316 25 L HA -0.016 4.332 4.340 0.013 0.000 0.207 25 L C 2.353 179.179 176.870 -0.074 0.000 1.070 25 L CA 0.951 55.731 54.840 -0.099 0.000 0.820 25 L CB -0.080 41.909 42.059 -0.117 0.000 0.992 25 L HN 0.180 nan 8.230 nan 0.000 0.466 26 T N -4.143 110.365 114.554 -0.076 0.000 3.037 26 T HA 0.220 4.578 4.350 0.013 0.000 0.251 26 T C 1.531 176.215 174.700 -0.027 0.000 1.079 26 T CA 0.647 62.720 62.100 -0.044 0.000 1.067 26 T CB 0.742 69.588 68.868 -0.036 0.000 0.948 26 T HN 0.409 nan 8.240 nan 0.000 0.496 27 G N 1.290 110.070 108.800 -0.032 0.000 2.205 27 G HA2 -0.285 3.683 3.960 0.013 0.000 0.261 27 G HA3 -0.285 3.683 3.960 0.013 0.000 0.261 27 G C -0.111 174.788 174.900 -0.001 0.000 0.980 27 G CA 0.276 45.365 45.100 -0.018 0.000 0.632 27 G HN 0.826 nan 8.290 nan 0.000 0.533 28 E N 0.616 120.824 120.200 0.013 0.000 2.415 28 E HA 0.351 4.710 4.350 0.013 0.000 0.263 28 E C 0.351 176.981 176.600 0.050 0.000 0.995 28 E CA -0.269 56.157 56.400 0.044 0.000 0.915 28 E CB 0.579 30.319 29.700 0.067 0.000 0.951 28 E HN 0.164 nan 8.360 nan 0.000 0.449 29 V N 6.003 125.935 119.914 0.030 0.000 2.461 29 V HA 0.238 4.366 4.120 0.013 0.000 0.275 29 V C 0.358 176.492 176.094 0.067 0.000 1.047 29 V CA -0.256 62.021 62.300 -0.038 0.000 0.955 29 V CB 0.820 32.526 31.823 -0.194 0.000 0.988 29 V HN 0.540 nan 8.190 nan 0.000 0.471 30 V N 2.165 122.123 119.914 0.073 0.000 3.158 30 V HA 1.056 5.184 4.120 0.013 0.000 0.311 30 V C -0.265 175.942 176.094 0.188 0.000 1.181 30 V CA -0.986 61.414 62.300 0.166 0.000 1.054 30 V CB 2.098 34.002 31.823 0.135 0.000 1.085 30 V HN 1.029 nan 8.190 nan 0.000 0.446 31 A N 2.093 125.054 122.820 0.235 0.000 2.330 31 A HA 0.867 5.195 4.320 0.013 0.000 0.313 31 A C -0.809 176.895 177.584 0.200 0.000 1.124 31 A CA -0.684 51.490 52.037 0.229 0.000 0.774 31 A CB 0.915 20.050 19.000 0.225 0.000 1.198 31 A HN 0.988 nan 8.150 nan 0.000 0.465 32 L N 2.220 123.541 121.223 0.164 0.000 2.265 32 L HA 0.451 4.799 4.340 0.013 0.000 0.289 32 L C 0.319 177.333 176.870 0.240 0.000 1.033 32 L CA -0.421 54.520 54.840 0.169 0.000 0.814 32 L CB 1.415 43.543 42.059 0.114 0.000 1.203 32 L HN 0.716 nan 8.230 nan 0.000 0.423 33 K N 4.480 125.024 120.400 0.240 0.000 2.263 33 K HA 0.209 4.538 4.320 0.013 0.000 0.282 33 K C -0.412 176.215 176.600 0.044 0.000 1.089 33 K CA -0.488 55.877 56.287 0.131 0.000 0.907 33 K CB 0.687 33.288 32.500 0.168 0.000 1.148 33 K HN 0.391 nan 8.250 nan 0.000 0.470 34 K N 5.536 125.932 120.400 -0.007 0.000 2.201 34 K HA 0.275 4.603 4.320 0.013 0.000 0.278 34 K C -0.917 175.590 176.600 -0.155 0.000 1.027 34 K CA -0.479 55.667 56.287 -0.235 0.000 0.909 34 K CB 0.634 33.038 32.500 -0.161 0.000 1.062 34 K HN 0.545 nan 8.250 nan 0.000 0.465 35 I N 4.507 124.968 120.570 -0.183 0.000 2.418 35 I HA 0.344 4.522 4.170 0.013 0.000 0.287 35 I C 0.046 176.122 176.117 -0.068 0.000 1.008 35 I CA -0.813 60.465 61.300 -0.037 0.000 1.104 35 I CB 1.835 39.880 38.000 0.075 0.000 1.264 35 I HN 0.458 nan 8.210 nan 0.000 0.438 36 R N 5.631 126.117 120.500 -0.022 0.000 2.441 36 R HA 0.662 5.010 4.340 0.013 0.000 0.284 36 R C -0.724 175.583 176.300 0.011 0.000 1.070 36 R CA -0.343 55.750 56.100 -0.012 0.000 1.047 36 R CB 0.993 31.295 30.300 0.004 0.000 1.016 36 R HN 0.518 nan 8.270 nan 0.000 0.477 40 E N 1.306 121.514 120.200 0.013 0.000 5.006 40 E HA -0.302 4.056 4.350 0.013 0.000 0.179 40 E C 1.324 177.930 176.600 0.011 0.000 1.383 40 E CA 3.070 59.477 56.400 0.011 0.000 2.170 40 E CB -2.351 27.356 29.700 0.011 0.000 1.924 40 E HN 0.941 nan 8.360 nan 0.000 0.307 41 T N -0.683 113.878 114.554 0.012 0.000 6.126 41 T HA -0.030 4.328 4.350 0.013 0.000 0.373 41 T C 1.052 175.756 174.700 0.008 0.000 0.848 41 T CA 0.877 62.983 62.100 0.010 0.000 1.066 41 T CB -0.034 68.840 68.868 0.010 0.000 1.056 41 T HN 0.089 nan 8.240 nan 0.000 0.294 42 E N 1.057 121.260 120.200 0.006 0.000 2.651 42 E HA 0.357 4.715 4.350 0.013 0.000 0.208 42 E C 1.061 177.663 176.600 0.003 0.000 0.997 42 E CA 0.334 56.736 56.400 0.003 0.000 1.020 42 E CB 0.229 29.928 29.700 -0.001 0.000 1.052 42 E HN 0.858 nan 8.360 nan 0.000 0.465 43 G N 0.926 109.732 108.800 0.010 0.000 2.539 43 G HA2 -0.324 3.645 3.960 0.013 0.000 0.256 43 G HA3 -0.324 3.645 3.960 0.013 0.000 0.256 43 G C 0.068 174.972 174.900 0.007 0.000 1.233 43 G CA -0.197 44.913 45.100 0.016 0.000 0.936 43 G HN 0.111 nan 8.290 nan 0.000 0.571 44 V N 3.434 123.350 119.914 0.004 0.000 2.521 44 V HA 0.382 4.510 4.120 0.013 0.000 0.286 44 V C -1.306 174.752 176.094 -0.059 0.000 1.034 44 V CA -0.304 61.980 62.300 -0.026 0.000 1.045 44 V CB 0.884 32.686 31.823 -0.036 0.000 0.974 44 V HN 0.636 nan 8.190 nan 0.000 0.480 45 P HA 0.121 nan 4.420 nan 0.000 0.271 45 P C 0.967 178.164 177.300 -0.172 0.000 1.216 45 P CA -0.118 62.902 63.100 -0.133 0.000 0.776 45 P CB 0.714 32.300 31.700 -0.190 0.000 0.881 46 S N 1.277 116.899 115.700 -0.129 0.000 2.402 46 S HA -0.220 4.259 4.470 0.013 0.000 0.233 46 S C 1.699 176.196 174.600 -0.172 0.000 1.030 46 S CA 2.026 60.159 58.200 -0.113 0.000 1.003 46 S CB -1.850 61.311 63.200 -0.065 0.000 0.813 46 S HN 0.618 nan 8.310 nan 0.000 0.477 47 T N 0.449 114.837 114.554 -0.277 0.000 2.746 47 T HA 0.094 4.452 4.350 0.013 0.000 0.267 47 T C 2.028 176.391 174.700 -0.561 0.000 1.039 47 T CA 1.241 63.104 62.100 -0.395 0.000 1.142 47 T CB -1.017 67.546 68.868 -0.508 0.000 0.866 47 T HN 0.616 nan 8.240 nan 0.000 0.444 48 A N 1.612 123.980 122.820 -0.752 0.000 1.873 48 A HA 0.130 4.458 4.320 0.013 0.000 0.215 48 A C 2.409 179.913 177.584 -0.133 0.000 1.186 48 A CA 1.335 53.121 52.037 -0.418 0.000 0.616 48 A CB -0.912 17.935 19.000 -0.255 0.000 0.823 48 A HN 0.541 nan 8.150 nan 0.000 0.442 49 I N -0.760 119.727 120.570 -0.139 0.000 2.151 49 I HA -0.319 3.860 4.170 0.013 0.000 0.243 49 I C 2.833 178.925 176.117 -0.042 0.000 1.080 49 I CA 1.672 62.927 61.300 -0.075 0.000 1.339 49 I CB -0.284 37.675 38.000 -0.067 0.000 1.039 49 I HN 0.288 nan 8.210 nan 0.000 0.409 50 R N 0.156 120.629 120.500 -0.044 0.000 2.073 50 R HA -0.213 4.135 4.340 0.013 0.000 0.234 50 R C 2.291 178.622 176.300 0.052 0.000 1.134 50 R CA 1.755 57.856 56.100 0.002 0.000 0.952 50 R CB -0.326 29.974 30.300 0.001 0.000 0.850 50 R HN 0.417 nan 8.270 nan 0.000 0.433 51 E N 0.874 121.124 120.200 0.084 0.000 2.031 51 E HA -0.190 4.168 4.350 0.013 0.000 0.193 51 E C 1.908 178.573 176.600 0.108 0.000 0.994 51 E CA 1.260 57.771 56.400 0.185 0.000 0.800 51 E CB -0.032 29.873 29.700 0.342 0.000 0.752 51 E HN 0.243 nan 8.360 nan 0.000 0.447 52 I N 1.215 121.826 120.570 0.068 0.000 2.179 52 I HA -0.303 3.875 4.170 0.013 0.000 0.242 52 I C 2.774 178.878 176.117 -0.020 0.000 1.088 52 I CA 1.434 62.737 61.300 0.005 0.000 1.357 52 I CB -0.475 37.513 38.000 -0.020 0.000 1.051 52 I HN 0.220 nan 8.210 nan 0.000 0.409 53 S N 1.599 117.291 115.700 -0.012 0.000 2.359 53 S HA -0.164 4.314 4.470 0.013 0.000 0.224 53 S C 2.013 176.601 174.600 -0.020 0.000 1.035 53 S CA 1.185 59.375 58.200 -0.016 0.000 1.018 53 S CB -1.053 62.141 63.200 -0.011 0.000 0.876 53 S HN 0.412 nan 8.310 nan 0.000 0.448 54 L N 0.035 121.252 121.223 -0.010 0.000 2.056 54 L HA 0.029 4.377 4.340 0.013 0.000 0.207 54 L C 2.575 179.380 176.870 -0.110 0.000 1.078 54 L CA 0.625 55.450 54.840 -0.025 0.000 0.749 54 L CB -0.644 41.441 42.059 0.042 0.000 0.901 54 L HN 0.269 nan 8.230 nan 0.000 0.433 55 L N 0.117 121.251 121.223 -0.148 0.000 2.201 55 L HA -0.142 4.207 4.340 0.013 0.000 0.212 55 L C 2.375 179.168 176.870 -0.128 0.000 1.105 55 L CA 1.577 56.291 54.840 -0.210 0.000 0.775 55 L CB -0.736 41.234 42.059 -0.149 0.000 0.913 55 L HN 0.161 nan 8.230 nan 0.000 0.440 56 K N -0.773 119.575 120.400 -0.087 0.000 2.362 56 K HA -0.119 4.209 4.320 0.013 0.000 0.200 56 K C 1.646 178.219 176.600 -0.043 0.000 1.046 56 K CA 0.902 57.151 56.287 -0.064 0.000 0.952 56 K CB 0.114 32.585 32.500 -0.048 0.000 0.753 56 K HN 0.466 nan 8.250 nan 0.000 0.466 57 E N 0.234 120.408 120.200 -0.043 0.000 2.251 57 E HA 0.049 4.407 4.350 0.013 0.000 0.194 57 E C 0.067 176.662 176.600 -0.008 0.000 0.964 57 E CA 0.156 56.545 56.400 -0.017 0.000 0.868 57 E CB 0.361 30.054 29.700 -0.012 0.000 0.828 57 E HN 0.145 nan 8.360 nan 0.000 0.481 58 L N 2.803 124.007 121.223 -0.031 0.000 2.389 58 L HA 0.213 4.561 4.340 0.013 0.000 0.265 58 L C 0.055 176.906 176.870 -0.032 0.000 1.167 58 L CA -0.261 54.616 54.840 0.062 0.000 1.045 58 L CB -0.220 41.831 42.059 -0.013 0.000 1.351 58 L HN 0.030 nan 8.230 nan 0.000 0.419 59 N N 2.611 121.291 118.700 -0.034 0.000 2.437 59 N HA 0.160 4.908 4.740 0.013 0.000 0.243 59 N C -1.156 174.146 175.510 -0.346 0.000 1.041 59 N CA -0.321 52.650 53.050 -0.132 0.000 0.940 59 N CB 0.563 39.010 38.487 -0.068 0.000 1.133 59 N HN 0.534 nan 8.380 nan 0.000 0.506 60 H N 3.092 121.863 119.070 -0.499 0.000 2.996 60 H HA 0.319 4.884 4.556 0.014 0.000 0.368 60 H C -1.964 173.167 175.328 -0.329 0.000 1.185 60 H CA -1.284 54.378 56.048 -0.644 0.000 1.160 60 H CB 2.065 31.192 29.762 -1.059 0.000 1.820 60 H HN 0.320 nan 8.280 nan 0.000 0.547 61 P HA -0.045 nan 4.420 nan 0.000 0.225 61 P C -0.304 176.948 177.300 -0.080 0.000 1.148 61 P CA 1.046 63.985 63.100 -0.270 0.000 0.779 61 P CB 0.308 31.820 31.700 -0.313 0.000 0.780 62 N N -0.822 117.970 118.700 0.153 0.000 2.234 62 N HA 0.238 4.986 4.740 0.013 0.000 0.227 62 N C -0.049 175.515 175.510 0.091 0.000 1.151 62 N CA -0.146 52.987 53.050 0.138 0.000 0.865 62 N CB 0.362 38.936 38.487 0.146 0.000 1.066 62 N HN 0.130 nan 8.380 nan 0.000 0.515 63 I N 0.705 121.324 120.570 0.082 0.000 2.436 63 I HA 0.213 4.391 4.170 0.013 0.000 0.289 63 I C -0.009 176.129 176.117 0.034 0.000 1.010 63 I CA -1.120 60.215 61.300 0.058 0.000 1.098 63 I CB 2.085 40.091 38.000 0.010 0.000 1.266 63 I HN -0.184 nan 8.210 nan 0.000 0.434 64 V N 6.827 126.782 119.914 0.069 0.000 2.720 64 V HA -0.077 4.051 4.120 0.013 0.000 0.307 64 V C 0.422 176.595 176.094 0.132 0.000 1.071 64 V CA 0.579 62.927 62.300 0.079 0.000 1.199 64 V CB 0.736 32.588 31.823 0.048 0.000 0.900 64 V HN 0.710 nan 8.190 nan 0.000 0.494 65 K N 5.231 125.714 120.400 0.139 0.000 2.201 65 K HA 0.395 4.723 4.320 0.013 0.000 0.278 65 K C -0.761 175.905 176.600 0.111 0.000 1.027 65 K CA -0.808 55.532 56.287 0.089 0.000 0.909 65 K CB 1.108 33.627 32.500 0.031 0.000 1.062 65 K HN 0.596 nan 8.250 nan 0.000 0.465 66 L N 6.679 127.862 121.223 -0.066 0.000 2.283 66 L HA 0.168 4.516 4.340 0.013 0.000 0.287 66 L C 0.243 176.993 176.870 -0.201 0.000 1.073 66 L CA 0.395 55.028 54.840 -0.345 0.000 0.822 66 L CB 0.583 42.418 42.059 -0.373 0.000 1.186 66 L HN 0.812 nan 8.230 nan 0.000 0.436 67 L N 2.703 123.813 121.223 -0.188 0.000 2.253 67 L HA 0.324 4.672 4.340 0.013 0.000 0.205 67 L C 0.127 176.957 176.870 -0.067 0.000 1.078 67 L CA 0.296 55.090 54.840 -0.077 0.000 0.805 67 L CB -0.027 42.025 42.059 -0.012 0.000 0.963 67 L HN 0.592 nan 8.230 nan 0.000 0.459 68 D N -1.862 118.474 120.400 -0.107 0.000 2.622 68 D HA 0.411 5.059 4.640 0.013 0.000 0.255 68 D C -1.510 174.734 176.300 -0.094 0.000 1.246 68 D CA -0.215 53.750 54.000 -0.059 0.000 0.795 68 D CB 2.884 43.699 40.800 0.025 0.000 1.369 68 D HN -0.347 nan 8.370 nan 0.000 0.425 69 V N 2.492 122.382 119.914 -0.039 0.000 2.483 69 V HA 0.522 4.650 4.120 0.013 0.000 0.297 69 V C -0.222 175.904 176.094 0.053 0.000 1.027 69 V CA -0.553 61.734 62.300 -0.021 0.000 0.855 69 V CB 1.466 33.265 31.823 -0.040 0.000 0.995 69 V HN 0.416 nan 8.190 nan 0.000 0.424 70 I N 4.408 125.041 120.570 0.106 0.000 2.378 70 I HA 0.480 4.659 4.170 0.013 0.000 0.291 70 I C -0.293 175.977 176.117 0.255 0.000 0.992 70 I CA -0.367 61.034 61.300 0.169 0.000 1.154 70 I CB 1.386 39.477 38.000 0.152 0.000 1.315 70 I HN 0.673 nan 8.210 nan 0.000 0.448 71 H N 5.421 124.549 119.070 0.097 0.000 2.917 71 H HA 0.358 4.922 4.556 0.013 0.000 0.279 71 H C -0.809 174.558 175.328 0.065 0.000 1.211 71 H CA -0.510 55.583 56.048 0.074 0.000 1.534 71 H CB 0.846 30.635 29.762 0.046 0.000 1.581 71 H HN 0.678 nan 8.280 nan 0.000 0.510 72 T N 1.198 115.837 114.554 0.142 0.000 2.833 72 T HA -0.006 4.352 4.350 0.013 0.000 0.292 72 T C 1.320 175.990 174.700 -0.051 0.000 1.031 72 T CA -0.745 61.363 62.100 0.015 0.000 0.937 72 T CB 1.610 70.521 68.868 0.072 0.000 1.256 72 T HN 0.671 nan 8.240 nan 0.000 0.551 73 E N 0.727 120.902 120.200 -0.043 0.000 2.046 73 E HA -0.185 4.173 4.350 0.013 0.000 0.190 73 E C 1.934 178.553 176.600 0.030 0.000 0.982 73 E CA 1.134 57.520 56.400 -0.023 0.000 0.800 73 E CB -0.115 29.573 29.700 -0.020 0.000 0.756 73 E HN 0.602 nan 8.360 nan 0.000 0.449 74 N N 1.018 119.742 118.700 0.039 0.000 2.006 74 N HA -0.141 4.607 4.740 0.013 0.000 0.196 74 N C 0.404 175.945 175.510 0.053 0.000 1.057 74 N CA 1.307 54.385 53.050 0.047 0.000 0.853 74 N CB -0.293 38.224 38.487 0.050 0.000 1.051 74 N HN 0.039 nan 8.380 nan 0.000 0.423 75 K N -0.357 120.086 120.400 0.071 0.000 2.350 75 K HA 0.565 4.893 4.320 0.013 0.000 0.241 75 K C -1.262 175.368 176.600 0.050 0.000 0.994 75 K CA -0.867 55.424 56.287 0.006 0.000 0.839 75 K CB 2.341 34.799 32.500 -0.070 0.000 1.244 75 K HN 0.015 nan 8.250 nan 0.000 0.443 76 L N 1.744 122.915 121.223 -0.087 0.000 2.376 76 L HA 0.425 4.773 4.340 0.013 0.000 0.275 76 L C -1.886 174.871 176.870 -0.188 0.000 0.987 76 L CA -0.354 54.466 54.840 -0.033 0.000 0.828 76 L CB 0.947 42.974 42.059 -0.052 0.000 1.249 76 L HN 0.482 nan 8.230 nan 0.000 0.409 77 Y N 5.145 125.457 120.300 0.020 0.000 2.352 77 Y HA 0.596 5.155 4.550 0.015 0.000 0.339 77 Y C -0.431 175.435 175.900 -0.057 0.000 0.992 77 Y CA -0.651 57.438 58.100 -0.018 0.000 1.100 77 Y CB 1.858 40.285 38.460 -0.054 0.000 1.192 77 Y HN 0.362 nan 8.280 nan 0.000 0.458 78 L N 5.103 126.379 121.223 0.088 0.000 2.295 78 L HA 0.428 4.776 4.340 0.013 0.000 0.281 78 L C -0.860 175.941 176.870 -0.116 0.000 1.018 78 L CA -1.009 53.789 54.840 -0.069 0.000 0.841 78 L CB 0.942 42.968 42.059 -0.055 0.000 1.218 78 L HN 0.347 nan 8.230 nan 0.000 0.424 79 V N 3.726 123.511 119.914 -0.215 0.000 2.427 79 V HA 0.252 4.380 4.120 0.013 0.000 0.268 79 V C 0.012 175.951 176.094 -0.257 0.000 1.046 79 V CA 0.134 62.309 62.300 -0.207 0.000 0.970 79 V CB 0.198 31.895 31.823 -0.210 0.000 1.001 79 V HN 0.381 nan 8.190 nan 0.000 0.476 80 F N 2.320 122.259 119.950 -0.018 0.000 2.541 80 F HA 0.473 5.007 4.527 0.012 0.000 0.331 80 F C 0.808 176.628 175.800 0.035 0.000 1.057 80 F CA -1.034 56.970 58.000 0.007 0.000 0.975 80 F CB 1.426 40.429 39.000 0.005 0.000 1.246 80 F HN 0.603 nan 8.300 nan 0.000 0.484 81 E N 1.007 121.367 120.200 0.266 0.000 2.392 81 E HA 0.128 4.486 4.350 0.013 0.000 0.264 81 E C -1.077 175.636 176.600 0.188 0.000 1.024 81 E CA -0.405 56.106 56.400 0.185 0.000 0.903 81 E CB 0.707 30.479 29.700 0.120 0.000 0.963 81 E HN 0.443 nan 8.360 nan 0.000 0.432 82 F N 3.307 123.272 119.950 0.026 0.000 2.412 82 F HA 0.393 4.928 4.527 0.013 0.000 0.348 82 F C -1.225 174.523 175.800 -0.086 0.000 1.102 82 F CA -0.565 57.410 58.000 -0.042 0.000 1.196 82 F CB 0.519 39.471 39.000 -0.079 0.000 1.144 82 F HN 0.399 nan 8.300 nan 0.000 0.541 83 L N 6.041 126.621 121.223 -1.073 0.000 2.370 83 L HA 0.331 4.679 4.340 0.013 0.000 0.266 83 L C 0.986 177.089 176.870 -1.279 0.000 1.002 83 L CA -0.577 53.743 54.840 -0.866 0.000 0.818 83 L CB 1.965 43.792 42.059 -0.387 0.000 1.325 83 L HN 0.648 nan 8.230 nan 0.000 0.418 84 H N 0.651 119.352 119.070 -0.615 0.000 2.363 84 H HA 0.011 4.575 4.556 0.014 0.000 0.301 84 H C -0.058 175.164 175.328 -0.177 0.000 1.074 84 H CA 1.037 56.906 56.048 -0.299 0.000 1.354 84 H CB 0.601 30.343 29.762 -0.034 0.000 1.397 84 H HN 0.638 nan 8.280 nan 0.000 0.516 85 Q N 1.334 121.097 119.800 -0.062 0.000 2.685 85 Q HA 0.246 4.594 4.340 0.013 0.000 0.301 85 Q C -1.812 174.134 176.000 -0.091 0.000 0.924 85 Q CA -1.023 54.750 55.803 -0.051 0.000 0.755 85 Q CB 1.856 30.623 28.738 0.048 0.000 1.470 85 Q HN 0.104 nan 8.270 nan 0.000 0.434 86 D N 0.105 120.472 120.400 -0.054 0.000 2.294 86 D HA 0.191 4.839 4.640 0.013 0.000 0.250 86 D C 0.644 176.946 176.300 0.003 0.000 1.058 86 D CA -0.793 53.168 54.000 -0.064 0.000 0.950 86 D CB 1.048 41.810 40.800 -0.063 0.000 1.158 86 D HN 0.491 nan 8.370 nan 0.000 0.453 87 L N 0.669 121.879 121.223 -0.022 0.000 2.079 87 L HA -0.124 4.224 4.340 0.013 0.000 0.210 87 L C 2.021 178.987 176.870 0.161 0.000 1.081 87 L CA 1.922 56.803 54.840 0.070 0.000 0.752 87 L CB -0.917 41.142 42.059 -0.000 0.000 0.896 87 L HN 0.600 nan 8.230 nan 0.000 0.433 88 K N -0.132 120.323 120.400 0.091 0.000 2.009 88 K HA -0.203 4.125 4.320 0.013 0.000 0.210 88 K C 2.201 178.866 176.600 0.107 0.000 1.049 88 K CA 1.615 57.962 56.287 0.100 0.000 0.929 88 K CB -0.341 32.200 32.500 0.069 0.000 0.714 88 K HN 0.059 nan 8.250 nan 0.000 0.440 89 K N -0.457 120.003 120.400 0.100 0.000 2.209 89 K HA -0.120 4.209 4.320 0.013 0.000 0.204 89 K C 2.061 178.750 176.600 0.147 0.000 1.048 89 K CA 1.085 57.431 56.287 0.099 0.000 0.940 89 K CB -0.315 32.233 32.500 0.080 0.000 0.729 89 K HN 0.229 nan 8.250 nan 0.000 0.451 90 F N 1.109 121.085 119.950 0.044 0.000 2.163 90 F HA -0.070 4.464 4.527 0.013 0.000 0.297 90 F C 2.124 177.979 175.800 0.092 0.000 1.094 90 F CA 1.129 59.172 58.000 0.072 0.000 1.290 90 F CB -0.169 38.895 39.000 0.106 0.000 1.017 90 F HN -0.099 nan 8.300 nan 0.000 0.483 91 M N 0.039 119.673 119.600 0.056 0.000 2.159 91 M HA -0.214 4.274 4.480 0.013 0.000 0.263 91 M C 1.577 177.836 176.300 -0.068 0.000 1.063 91 M CA 1.740 57.021 55.300 -0.031 0.000 1.110 91 M CB -0.555 32.093 32.600 0.079 0.000 1.374 91 M HN 0.051 nan 8.290 nan 0.000 0.411 92 D N 0.603 120.989 120.400 -0.023 0.000 2.144 92 D HA -0.061 4.587 4.640 0.013 0.000 0.200 92 D C 1.933 178.199 176.300 -0.057 0.000 0.978 92 D CA 1.489 55.476 54.000 -0.022 0.000 0.833 92 D CB -0.242 40.564 40.800 0.011 0.000 0.961 92 D HN 0.330 nan 8.370 nan 0.000 0.470 93 A N 0.195 122.963 122.820 -0.087 0.000 2.119 93 A HA -0.035 4.293 4.320 0.013 0.000 0.217 93 A C 2.016 179.499 177.584 -0.169 0.000 1.153 93 A CA 0.915 52.888 52.037 -0.107 0.000 0.692 93 A CB -0.079 18.872 19.000 -0.081 0.000 0.799 93 A HN 0.094 nan 8.150 nan 0.000 0.458 94 S N -0.414 115.144 115.700 -0.237 0.000 2.597 94 S HA 0.384 4.862 4.470 0.013 0.000 0.224 94 S C 1.808 176.357 174.600 -0.085 0.000 0.955 94 S CA 0.326 58.422 58.200 -0.174 0.000 0.933 94 S CB 0.114 63.146 63.200 -0.279 0.000 0.788 94 S HN 0.715 nan 8.310 nan 0.000 0.488 95 A N 1.934 124.711 122.820 -0.071 0.000 1.892 95 A HA -0.119 4.209 4.320 0.013 0.000 0.218 95 A C 1.977 179.541 177.584 -0.033 0.000 1.188 95 A CA 1.334 53.344 52.037 -0.045 0.000 0.631 95 A CB -0.629 18.351 19.000 -0.033 0.000 0.822 95 A HN 0.516 nan 8.150 nan 0.000 0.447 96 L N -0.631 120.576 121.223 -0.027 0.000 2.044 96 L HA -0.127 4.221 4.340 0.013 0.000 0.205 96 L C 3.021 179.883 176.870 -0.013 0.000 1.075 96 L CA 2.079 56.909 54.840 -0.018 0.000 0.747 96 L CB -0.431 41.621 42.059 -0.012 0.000 0.903 96 L HN 0.702 nan 8.230 nan 0.000 0.435 97 T N -3.091 111.462 114.554 -0.001 0.000 2.937 97 T HA 0.232 4.590 4.350 0.013 0.000 0.260 97 T C 1.021 175.709 174.700 -0.020 0.000 1.051 97 T CA 0.446 62.551 62.100 0.009 0.000 1.141 97 T CB -0.168 68.742 68.868 0.070 0.000 0.879 97 T HN 0.510 nan 8.240 nan 0.000 0.459 98 G N 1.303 110.086 108.800 -0.029 0.000 2.716 98 G HA2 -0.069 3.899 3.960 0.013 0.000 0.686 98 G HA3 -0.069 3.899 3.960 0.013 0.000 0.686 98 G C -0.573 174.266 174.900 -0.101 0.000 1.337 98 G CA -0.592 44.476 45.100 -0.054 0.000 0.829 98 G HN 0.709 nan 8.290 nan 0.000 0.599 99 I N 3.033 123.547 120.570 -0.092 0.000 2.471 99 I HA 0.232 4.410 4.170 0.013 0.000 0.286 99 I C -1.239 174.786 176.117 -0.153 0.000 1.079 99 I CA -1.568 59.655 61.300 -0.128 0.000 1.398 99 I CB 0.890 38.925 38.000 0.059 0.000 1.403 99 I HN 0.338 nan 8.210 nan 0.000 0.530 100 P HA 0.024 nan 4.420 nan 0.000 0.271 100 P C 0.863 178.111 177.300 -0.087 0.000 1.216 100 P CA -0.285 62.710 63.100 -0.176 0.000 0.776 100 P CB 1.383 32.949 31.700 -0.224 0.000 0.881 101 L N 3.548 124.746 121.223 -0.040 0.000 2.043 101 L HA -0.147 4.201 4.340 0.013 0.000 0.212 101 L C -0.681 176.176 176.870 -0.022 0.000 1.075 101 L CA 2.465 57.312 54.840 0.012 0.000 0.752 101 L CB -1.793 40.281 42.059 0.024 0.000 0.891 101 L HN 0.327 nan 8.230 nan 0.000 0.432 102 P HA -0.201 nan 4.420 nan 0.000 0.217 102 P C 1.652 178.886 177.300 -0.112 0.000 1.148 102 P CA 1.101 64.146 63.100 -0.093 0.000 0.828 102 P CB 0.054 31.701 31.700 -0.089 0.000 0.783 103 L N -1.005 120.132 121.223 -0.144 0.000 2.044 103 L HA -0.064 4.284 4.340 0.013 0.000 0.205 103 L C 2.235 178.929 176.870 -0.293 0.000 1.075 103 L CA 1.511 56.172 54.840 -0.298 0.000 0.747 103 L CB -1.235 40.659 42.059 -0.276 0.000 0.903 103 L HN -0.120 nan 8.230 nan 0.000 0.435 104 I N -0.599 119.946 120.570 -0.043 0.000 2.127 104 I HA -0.382 3.796 4.170 0.013 0.000 0.241 104 I C 2.556 178.805 176.117 0.220 0.000 1.075 104 I CA 1.582 62.978 61.300 0.160 0.000 1.334 104 I CB -0.393 37.763 38.000 0.261 0.000 1.040 104 I HN 0.262 nan 8.210 nan 0.000 0.405 105 K N 0.469 120.964 120.400 0.157 0.000 2.001 105 K HA -0.257 4.072 4.320 0.013 0.000 0.214 105 K C 2.406 179.142 176.600 0.226 0.000 1.050 105 K CA 2.098 58.471 56.287 0.145 0.000 0.934 105 K CB -0.245 32.142 32.500 -0.187 0.000 0.718 105 K HN 0.171 nan 8.250 nan 0.000 0.443 106 S N -0.456 115.291 115.700 0.077 0.000 2.359 106 S HA -0.207 4.271 4.470 0.013 0.000 0.223 106 S C 2.006 176.766 174.600 0.266 0.000 1.039 106 S CA 1.457 59.719 58.200 0.103 0.000 1.042 106 S CB -0.443 62.744 63.200 -0.021 0.000 0.915 106 S HN 0.372 nan 8.310 nan 0.000 0.439 107 Y N 0.930 121.296 120.300 0.110 0.000 2.181 107 Y HA -0.007 4.551 4.550 0.014 0.000 0.288 107 Y C 2.343 178.300 175.900 0.096 0.000 1.146 107 Y CA 0.647 58.797 58.100 0.083 0.000 1.164 107 Y CB -1.303 37.206 38.460 0.082 0.000 0.982 107 Y HN 0.305 nan 8.280 nan 0.000 0.515 108 L N -0.996 120.425 121.223 0.330 0.000 2.027 108 L HA -0.193 4.155 4.340 0.013 0.000 0.206 108 L C 2.263 179.228 176.870 0.160 0.000 1.074 108 L CA 1.450 56.434 54.840 0.241 0.000 0.745 108 L CB -1.257 40.930 42.059 0.213 0.000 0.898 108 L HN 0.096 nan 8.230 nan 0.000 0.433 109 F N 0.405 120.288 119.950 -0.112 0.000 2.087 109 F HA -0.326 4.210 4.527 0.014 0.000 0.299 109 F C 2.552 178.204 175.800 -0.247 0.000 1.100 109 F CA 2.211 59.865 58.000 -0.576 0.000 1.226 109 F CB -0.409 38.227 39.000 -0.607 0.000 0.983 109 F HN 0.274 nan 8.300 nan 0.000 0.479 110 Q N -0.247 119.554 119.800 0.001 0.000 2.079 110 Q HA -0.173 4.175 4.340 0.013 0.000 0.200 110 Q C 2.385 178.332 176.000 -0.089 0.000 0.974 110 Q CA 1.707 57.484 55.803 -0.043 0.000 0.840 110 Q CB -0.348 28.425 28.738 0.059 0.000 0.898 110 Q HN 0.449 nan 8.270 nan 0.000 0.430 111 L N 0.370 121.557 121.223 -0.060 0.000 2.042 111 L HA -0.232 4.116 4.340 0.013 0.000 0.210 111 L C 2.283 179.079 176.870 -0.123 0.000 1.076 111 L CA 1.072 55.861 54.840 -0.085 0.000 0.749 111 L CB -0.417 41.612 42.059 -0.050 0.000 0.893 111 L HN 0.250 nan 8.230 nan 0.000 0.432 112 L N -1.029 120.106 121.223 -0.147 0.000 2.141 112 L HA -0.210 4.138 4.340 0.013 0.000 0.209 112 L C 2.688 179.425 176.870 -0.222 0.000 1.094 112 L CA 1.060 55.799 54.840 -0.169 0.000 0.763 112 L CB -0.445 41.512 42.059 -0.170 0.000 0.908 112 L HN 0.333 nan 8.230 nan 0.000 0.437 113 Q N -0.244 119.383 119.800 -0.288 0.000 2.020 113 Q HA -0.157 4.191 4.340 0.013 0.000 0.202 113 Q C 2.356 178.203 176.000 -0.254 0.000 0.982 113 Q CA 1.583 57.253 55.803 -0.221 0.000 0.838 113 Q CB -0.485 28.169 28.738 -0.141 0.000 0.899 113 Q HN 0.598 nan 8.270 nan 0.000 0.423 114 G N 0.882 109.524 108.800 -0.263 0.000 2.442 114 G HA2 -0.253 3.715 3.960 0.013 0.000 0.219 114 G HA3 -0.253 3.715 3.960 0.013 0.000 0.219 114 G C 1.351 176.120 174.900 -0.218 0.000 1.141 114 G CA 0.608 45.489 45.100 -0.365 0.000 0.763 114 G HN 0.182 nan 8.290 nan 0.000 0.554 115 L N 1.136 122.239 121.223 -0.200 0.000 2.044 115 L HA 0.294 4.643 4.340 0.013 0.000 0.205 115 L C 3.122 179.795 176.870 -0.328 0.000 1.075 115 L CA 1.871 56.540 54.840 -0.285 0.000 0.747 115 L CB -0.797 41.094 42.059 -0.279 0.000 0.903 115 L HN 0.227 nan 8.230 nan 0.000 0.435 116 A N -1.091 121.630 122.820 -0.166 0.000 1.940 116 A HA -0.302 4.026 4.320 0.013 0.000 0.219 116 A C 2.299 179.901 177.584 0.030 0.000 1.176 116 A CA 2.045 54.058 52.037 -0.040 0.000 0.631 116 A CB -1.175 17.817 19.000 -0.014 0.000 0.814 116 A HN 0.512 nan 8.150 nan 0.000 0.446 117 F N 0.110 119.965 119.950 -0.157 0.000 2.146 117 F HA -0.210 4.325 4.527 0.013 0.000 0.298 117 F C 2.518 178.369 175.800 0.085 0.000 1.096 117 F CA 1.652 59.611 58.000 -0.069 0.000 1.275 117 F CB -0.428 38.324 39.000 -0.414 0.000 1.008 117 F HN 0.314 nan 8.300 nan 0.000 0.480 118 C N -0.059 119.328 119.300 0.145 0.000 2.413 118 C HA -0.224 4.244 4.460 0.013 0.000 0.277 118 C C 2.650 177.798 174.990 0.264 0.000 1.228 118 C CA 1.685 60.821 59.018 0.197 0.000 1.731 118 C CB -1.724 26.145 27.740 0.215 0.000 2.042 118 C HN 0.538 nan 8.230 nan 0.000 0.468 119 H N -0.288 118.905 119.070 0.204 0.000 2.423 119 H HA -0.102 4.462 4.556 0.013 0.000 0.297 119 H C 2.385 177.798 175.328 0.142 0.000 1.075 119 H CA 1.186 57.387 56.048 0.254 0.000 1.342 119 H CB -0.069 29.818 29.762 0.209 0.000 1.395 119 H HN 0.376 nan 8.280 nan 0.000 0.530 120 S N -0.064 115.714 115.700 0.131 0.000 2.474 120 S HA -0.104 4.374 4.470 0.013 0.000 0.235 120 S C 0.533 174.910 174.600 -0.372 0.000 0.997 120 S CA 0.881 59.013 58.200 -0.113 0.000 0.949 120 S CB -0.065 63.013 63.200 -0.203 0.000 0.766 120 S HN 0.527 nan 8.310 nan 0.000 0.517 121 H N 0.412 119.360 119.070 -0.202 0.000 2.472 121 H HA 0.298 4.862 4.556 0.013 0.000 0.287 121 H C 0.341 175.531 175.328 -0.230 0.000 1.112 121 H CA -0.354 55.553 56.048 -0.235 0.000 1.021 121 H CB 0.024 29.611 29.762 -0.291 0.000 1.635 121 H HN 0.245 nan 8.280 nan 0.000 0.559 122 R N -1.558 118.766 120.500 -0.294 0.000 3.516 122 R HA -0.148 4.200 4.340 0.013 0.000 0.271 122 R C -1.595 174.364 176.300 -0.567 0.000 1.098 122 R CA 0.564 56.076 56.100 -0.980 0.000 0.732 122 R CB -3.167 26.592 30.300 -0.900 0.000 1.152 122 R HN 0.133 nan 8.270 nan 0.000 0.455 123 V N 1.255 121.248 119.914 0.131 0.000 2.483 123 V HA 0.468 4.596 4.120 0.013 0.000 0.297 123 V C 0.265 176.716 176.094 0.596 0.000 1.027 123 V CA -0.800 61.711 62.300 0.350 0.000 0.855 123 V CB 1.818 33.817 31.823 0.294 0.000 0.995 123 V HN 0.301 nan 8.190 nan 0.000 0.424 124 L N 4.250 125.775 121.223 0.503 0.000 2.289 124 L HA 0.478 4.826 4.340 0.013 0.000 0.285 124 L C 1.389 178.407 176.870 0.247 0.000 1.049 124 L CA -0.533 54.531 54.840 0.375 0.000 0.804 124 L CB 1.219 43.408 42.059 0.217 0.000 1.195 124 L HN 0.744 nan 8.230 nan 0.000 0.428 125 H N 4.561 123.700 119.070 0.116 0.000 2.284 125 H HA 0.010 4.575 4.556 0.016 0.000 0.304 125 H C 0.640 175.917 175.328 -0.084 0.000 1.069 125 H CA 1.635 57.605 56.048 -0.130 0.000 1.327 125 H CB 0.519 30.121 29.762 -0.266 0.000 1.387 125 H HN 0.605 nan 8.280 nan 0.000 0.498 126 R N -0.299 120.286 120.500 0.142 0.000 3.919 126 R HA -0.163 4.185 4.340 0.013 0.000 0.412 126 R C -0.659 175.686 176.300 0.075 0.000 1.102 126 R CA 0.974 57.122 56.100 0.080 0.000 1.082 126 R CB -1.686 28.639 30.300 0.041 0.000 1.671 126 R HN 0.342 nan 8.270 nan 0.000 0.540 127 D N 0.219 120.748 120.400 0.215 0.000 2.996 127 D HA 0.198 4.846 4.640 0.013 0.000 0.343 127 D C -0.535 175.854 176.300 0.148 0.000 1.574 127 D CA -0.212 53.875 54.000 0.146 0.000 0.773 127 D CB 0.380 41.200 40.800 0.033 0.000 1.241 127 D HN 0.115 nan 8.370 nan 0.000 0.469 128 L N 2.155 123.412 121.223 0.057 0.000 2.530 128 L HA 0.197 4.545 4.340 0.013 0.000 0.273 128 L C 0.509 177.193 176.870 -0.310 0.000 1.141 128 L CA 0.612 55.324 54.840 -0.212 0.000 0.905 128 L CB -0.083 41.859 42.059 -0.195 0.000 1.202 128 L HN 0.087 nan 8.230 nan 0.000 0.473 129 K N 2.547 122.714 120.400 -0.389 0.000 2.555 129 K HA 0.478 4.806 4.320 0.013 0.000 0.279 129 K C -2.738 173.647 176.600 -0.358 0.000 0.986 129 K CA -1.690 54.201 56.287 -0.660 0.000 0.880 129 K CB 1.461 33.592 32.500 -0.614 0.000 1.474 129 K HN -0.172 nan 8.250 nan 0.000 0.433 130 P HA -0.186 nan 4.420 nan 0.000 0.216 130 P C 0.734 177.980 177.300 -0.090 0.000 1.150 130 P CA 1.352 64.390 63.100 -0.104 0.000 0.843 130 P CB 0.156 31.864 31.700 0.013 0.000 0.787 131 Q N -1.120 118.627 119.800 -0.089 0.000 2.291 131 Q HA -0.090 4.258 4.340 0.013 0.000 0.206 131 Q C 1.159 177.098 176.000 -0.103 0.000 0.976 131 Q CA 1.128 56.885 55.803 -0.077 0.000 0.875 131 Q CB -0.730 27.968 28.738 -0.066 0.000 0.927 131 Q HN 0.274 nan 8.270 nan 0.000 0.450 132 N N -0.641 117.983 118.700 -0.126 0.000 2.235 132 N HA 0.156 4.904 4.740 0.013 0.000 0.209 132 N C -0.873 174.542 175.510 -0.158 0.000 1.122 132 N CA 0.151 53.127 53.050 -0.123 0.000 0.845 132 N CB 0.703 39.140 38.487 -0.083 0.000 1.004 132 N HN 0.185 nan 8.380 nan 0.000 0.499 133 L N 1.338 122.461 121.223 -0.166 0.000 2.294 133 L HA 0.489 4.838 4.340 0.013 0.000 0.283 133 L C -0.491 176.264 176.870 -0.192 0.000 1.015 133 L CA -0.468 54.260 54.840 -0.186 0.000 0.831 133 L CB 1.501 43.445 42.059 -0.191 0.000 1.217 133 L HN -0.250 nan 8.230 nan 0.000 0.420 134 L N 5.229 126.331 121.223 -0.201 0.000 2.307 134 L HA 0.611 4.959 4.340 0.013 0.000 0.284 134 L C -0.063 176.657 176.870 -0.251 0.000 1.023 134 L CA -0.677 54.036 54.840 -0.212 0.000 0.810 134 L CB 1.874 43.810 42.059 -0.206 0.000 1.231 134 L HN 0.564 nan 8.230 nan 0.000 0.423 135 I N 0.175 120.589 120.570 -0.260 0.000 2.525 135 I HA 0.615 4.793 4.170 0.013 0.000 0.301 135 I C -0.525 175.506 176.117 -0.143 0.000 0.992 135 I CA -0.621 60.513 61.300 -0.277 0.000 1.162 135 I CB 1.815 39.571 38.000 -0.405 0.000 1.332 135 I HN 0.607 nan 8.210 nan 0.000 0.458 136 N N 1.507 120.153 118.700 -0.090 0.000 2.619 136 N HA 0.339 5.087 4.740 0.013 0.000 0.294 136 N C 0.568 176.001 175.510 -0.129 0.000 1.279 136 N CA -0.206 52.841 53.050 -0.005 0.000 0.867 136 N CB 0.870 39.403 38.487 0.076 0.000 1.329 136 N HN 0.747 nan 8.380 nan 0.000 0.557 137 T N -3.642 110.737 114.554 -0.292 0.000 3.085 137 T HA 0.063 4.421 4.350 0.013 0.000 0.263 137 T C 0.593 175.226 174.700 -0.111 0.000 1.127 137 T CA 0.719 62.660 62.100 -0.265 0.000 1.103 137 T CB -0.194 68.436 68.868 -0.397 0.000 0.921 137 T HN 0.464 nan 8.240 nan 0.000 0.510 138 E N 0.960 121.123 120.200 -0.062 0.000 2.447 138 E HA 0.245 4.603 4.350 0.013 0.000 0.195 138 E C 1.651 178.252 176.600 0.001 0.000 1.028 138 E CA 0.666 57.053 56.400 -0.020 0.000 0.876 138 E CB 0.277 29.975 29.700 -0.003 0.000 0.885 138 E HN 0.731 nan 8.360 nan 0.000 0.500 139 G N 0.692 109.502 108.800 0.016 0.000 2.175 139 G HA2 -0.177 3.792 3.960 0.013 0.000 0.182 139 G HA3 -0.177 3.792 3.960 0.013 0.000 0.182 139 G C 0.415 175.396 174.900 0.134 0.000 1.003 139 G CA -0.029 45.117 45.100 0.076 0.000 0.666 139 G HN 0.439 nan 8.290 nan 0.000 0.506 140 A N -0.003 122.849 122.820 0.054 0.000 2.371 140 A HA 0.787 5.115 4.320 0.013 0.000 0.257 140 A C 0.072 177.610 177.584 -0.076 0.000 1.089 140 A CA 0.202 52.249 52.037 0.016 0.000 0.794 140 A CB 0.767 19.757 19.000 -0.016 0.000 1.029 140 A HN 1.318 nan 8.150 nan 0.000 0.488 141 I N 0.846 121.330 120.570 -0.143 0.000 2.569 141 I HA 0.574 4.752 4.170 0.013 0.000 0.296 141 I C -0.718 175.291 176.117 -0.180 0.000 1.028 141 I CA -0.625 60.477 61.300 -0.329 0.000 1.082 141 I CB 1.661 39.270 38.000 -0.651 0.000 1.264 141 I HN 0.687 nan 8.210 nan 0.000 0.429 142 K N 7.346 127.641 120.400 -0.174 0.000 2.468 142 K HA 0.484 4.812 4.320 0.013 0.000 0.252 142 K C -1.423 175.122 176.600 -0.091 0.000 0.932 142 K CA -0.762 55.468 56.287 -0.096 0.000 0.794 142 K CB 2.362 34.824 32.500 -0.064 0.000 1.241 142 K HN 0.524 nan 8.250 nan 0.000 0.428 143 L N 2.771 123.971 121.223 -0.039 0.000 2.477 143 L HA 0.242 4.590 4.340 0.013 0.000 0.272 143 L C 0.293 177.247 176.870 0.140 0.000 1.157 143 L CA 0.025 54.851 54.840 -0.023 0.000 0.889 143 L CB 0.257 42.336 42.059 0.034 0.000 1.158 143 L HN 0.730 nan 8.230 nan 0.000 0.473 144 A N 2.752 125.606 122.820 0.057 0.000 2.387 144 A HA 0.565 4.893 4.320 0.013 0.000 0.298 144 A C -0.450 177.248 177.584 0.190 0.000 1.165 144 A CA -0.477 51.629 52.037 0.115 0.000 0.814 144 A CB 1.173 20.120 19.000 -0.087 0.000 1.357 144 A HN 0.726 nan 8.150 nan 0.000 0.443 145 D N -1.458 119.025 120.400 0.138 0.000 4.201 145 D HA -0.148 4.500 4.640 0.013 0.000 0.238 145 D C -0.782 175.550 176.300 0.053 0.000 1.070 145 D CA 0.729 54.786 54.000 0.095 0.000 1.208 145 D CB -0.815 39.979 40.800 -0.009 0.000 0.825 145 D HN 0.423 nan 8.370 nan 0.000 0.404 146 F N 0.638 120.601 119.950 0.021 0.000 2.639 146 F HA 0.317 4.851 4.527 0.012 0.000 0.302 146 F C 2.235 178.030 175.800 -0.009 0.000 1.097 146 F CA 0.268 58.233 58.000 -0.059 0.000 1.294 146 F CB 0.642 39.672 39.000 0.051 0.000 1.027 146 F HN 0.398 nan 8.300 nan 0.000 0.550 147 G N 0.008 108.929 108.800 0.201 0.000 2.470 147 G HA2 -0.173 3.795 3.960 0.013 0.000 0.220 147 G HA3 -0.173 3.795 3.960 0.013 0.000 0.220 147 G C 1.486 176.416 174.900 0.049 0.000 1.121 147 G CA 0.649 45.881 45.100 0.219 0.000 0.766 147 G HN 0.387 nan 8.290 nan 0.000 0.553 148 L N 0.246 121.446 121.223 -0.038 0.000 2.640 148 L HA 0.388 4.736 4.340 0.013 0.000 0.230 148 L C 1.726 178.544 176.870 -0.086 0.000 1.123 148 L CA -0.417 54.386 54.840 -0.061 0.000 0.900 148 L CB 0.086 42.103 42.059 -0.071 0.000 1.146 148 L HN 0.212 nan 8.230 nan 0.000 0.484 149 A N 1.517 124.267 122.820 -0.116 0.000 2.366 149 A HA 0.507 4.835 4.320 0.013 0.000 0.250 149 A C 0.271 177.873 177.584 0.030 0.000 1.099 149 A CA 0.017 52.021 52.037 -0.055 0.000 0.794 149 A CB 0.370 19.402 19.000 0.054 0.000 1.056 149 A HN 0.473 nan 8.150 nan 0.000 0.499 150 R N -0.935 119.600 120.500 0.059 0.000 2.663 150 R HA 0.635 4.983 4.340 0.013 0.000 0.267 150 R C -0.878 175.448 176.300 0.043 0.000 1.038 150 R CA -0.040 56.066 56.100 0.010 0.000 0.886 150 R CB 1.127 31.365 30.300 -0.104 0.000 1.249 150 R HN 1.147 nan 8.270 nan 0.000 0.463 151 A N 3.099 125.915 122.820 -0.007 0.000 2.404 151 A HA 0.498 4.826 4.320 0.013 0.000 0.273 151 A C -0.425 177.125 177.584 -0.057 0.000 1.144 151 A CA -0.516 51.498 52.037 -0.038 0.000 0.806 151 A CB -0.448 18.520 19.000 -0.053 0.000 1.080 151 A HN 0.574 nan 8.150 nan 0.000 0.509 152 F N 1.673 121.571 119.950 -0.087 0.000 2.497 152 F HA 0.855 5.389 4.527 0.011 0.000 0.331 152 F C 0.541 176.365 175.800 0.040 0.000 1.060 152 F CA -0.750 57.214 58.000 -0.060 0.000 0.989 152 F CB 0.855 39.843 39.000 -0.019 0.000 1.245 152 F HN 0.611 nan 8.300 nan 0.000 0.486 153 G N 0.004 108.997 108.800 0.322 0.000 2.552 153 G HA2 0.595 4.563 3.960 0.013 0.000 0.324 153 G HA3 0.595 4.563 3.960 0.013 0.000 0.324 153 G C -1.836 173.215 174.900 0.252 0.000 1.217 153 G CA -1.064 44.134 45.100 0.162 0.000 0.989 153 G HN 0.682 nan 8.290 nan 0.000 0.490 154 V N 2.283 122.267 119.914 0.116 0.000 2.444 154 V HA 0.393 4.521 4.120 0.013 0.000 0.294 154 V C -1.456 174.653 176.094 0.026 0.000 1.022 154 V CA -1.010 61.349 62.300 0.099 0.000 0.850 154 V CB 1.145 33.014 31.823 0.077 0.000 0.992 154 V HN 0.820 nan 8.190 nan 0.000 0.426 155 P HA 0.361 nan 4.420 nan 0.000 0.273 155 P C -0.242 177.034 177.300 -0.040 0.000 1.250 155 P CA -0.257 62.815 63.100 -0.047 0.000 0.793 155 P CB 0.774 32.387 31.700 -0.145 0.000 1.011 156 V N -1.005 118.861 119.914 -0.081 0.000 2.963 156 V HA 0.346 4.474 4.120 0.013 0.000 0.306 156 V C 0.658 176.579 176.094 -0.289 0.000 1.077 156 V CA -0.464 61.805 62.300 -0.052 0.000 1.124 156 V CB -0.077 31.698 31.823 -0.080 0.000 0.987 156 V HN 0.854 nan 8.190 nan 0.000 0.487 157 R N 1.730 122.036 120.500 -0.325 0.000 2.944 157 R HA 0.648 4.996 4.340 0.013 0.000 0.233 157 R C -0.290 175.596 176.300 -0.690 0.000 1.346 157 R CA -0.650 55.279 56.100 -0.285 0.000 1.082 157 R CB 0.282 30.517 30.300 -0.110 0.000 1.434 157 R HN 0.612 nan 8.270 nan 0.000 0.510 158 T N 1.612 115.963 114.554 -0.340 0.000 2.817 158 T HA 0.170 4.528 4.350 0.013 0.000 0.295 158 T C -0.815 173.591 174.700 -0.491 0.000 0.958 158 T CA 0.321 62.153 62.100 -0.445 0.000 1.157 158 T CB -0.252 68.459 68.868 -0.261 0.000 0.898 158 T HN 0.274 nan 8.240 nan 0.000 0.536 162 E N 3.138 123.463 120.200 0.208 0.000 2.406 162 E HA 0.438 4.796 4.350 0.013 0.000 0.247 162 E C -0.649 176.015 176.600 0.107 0.000 1.160 162 E CA 0.151 56.614 56.400 0.105 0.000 0.950 162 E CB 0.233 29.964 29.700 0.052 0.000 0.993 162 E HN 0.187 nan 8.360 nan 0.000 0.472 163 V N 4.775 124.737 119.914 0.081 0.000 2.789 163 V HA 0.292 4.420 4.120 0.013 0.000 0.300 163 V C -1.065 175.031 176.094 0.003 0.000 1.184 163 V CA -0.716 61.598 62.300 0.024 0.000 0.930 163 V CB 2.131 33.931 31.823 -0.039 0.000 1.041 163 V HN 0.758 nan 8.190 nan 0.000 0.430 164 V N 3.441 123.370 119.914 0.024 0.000 3.553 164 V HA -0.166 3.962 4.120 0.013 0.000 0.508 164 V C 0.409 176.562 176.094 0.098 0.000 0.682 164 V CA 0.776 63.120 62.300 0.074 0.000 2.060 164 V CB -0.984 30.898 31.823 0.098 0.000 2.485 164 V HN 1.063 nan 8.190 nan 0.000 0.510 165 T N 5.720 120.350 114.554 0.127 0.000 2.908 165 T HA 0.144 4.502 4.350 0.013 0.000 0.301 165 T C 1.077 175.893 174.700 0.195 0.000 1.019 165 T CA 0.559 62.736 62.100 0.128 0.000 1.152 165 T CB 0.632 69.588 68.868 0.146 0.000 0.966 165 T HN 0.875 nan 8.240 nan 0.000 0.540 166 L N 4.024 125.300 121.223 0.088 0.000 2.051 166 L HA -0.104 4.244 4.340 0.013 0.000 0.214 166 L C 1.767 178.794 176.870 0.262 0.000 1.076 166 L CA 1.921 56.837 54.840 0.126 0.000 0.758 166 L CB -0.672 41.428 42.059 0.069 0.000 0.890 166 L HN 0.763 nan 8.230 nan 0.000 0.433 167 W N -1.193 120.102 121.300 -0.008 0.000 2.468 167 W HA -0.137 4.532 4.660 0.015 0.000 0.262 167 W C 1.522 177.819 176.519 -0.371 0.000 1.241 167 W CA 0.715 57.914 57.345 -0.243 0.000 1.232 167 W CB -0.901 28.273 29.460 -0.478 0.000 1.124 167 W HN 0.309 nan 8.180 nan 0.000 0.597 168 Y N -1.427 119.110 120.300 0.396 0.000 2.588 168 Y HA 0.274 4.831 4.550 0.012 0.000 0.247 168 Y C 1.119 177.265 175.900 0.409 0.000 1.157 168 Y CA -0.841 57.484 58.100 0.375 0.000 1.215 168 Y CB -0.226 38.386 38.460 0.253 0.000 1.245 168 Y HN -0.370 nan 8.280 nan 0.000 0.534 169 R N 1.982 122.706 120.500 0.374 0.000 2.347 169 R HA 0.559 4.907 4.340 0.013 0.000 0.304 169 R C 0.258 176.516 176.300 -0.069 0.000 1.072 169 R CA -0.179 56.020 56.100 0.166 0.000 0.980 169 R CB 0.480 30.828 30.300 0.080 0.000 0.986 169 R HN 0.228 nan 8.270 nan 0.000 0.448 170 A N 6.312 128.947 122.820 -0.308 0.000 2.466 170 A HA 0.167 4.495 4.320 0.013 0.000 0.238 170 A C -1.533 175.653 177.584 -0.664 0.000 1.074 170 A CA -1.162 50.310 52.037 -0.942 0.000 0.774 170 A CB 0.076 18.806 19.000 -0.451 0.000 1.015 170 A HN 0.737 nan 8.150 nan 0.000 0.498 171 P HA -0.177 nan 4.420 nan 0.000 0.220 171 P C 0.970 178.360 177.300 0.150 0.000 1.148 171 P CA 1.453 64.440 63.100 -0.189 0.000 0.803 171 P CB 0.056 31.777 31.700 0.035 0.000 0.782 172 E N 0.355 120.643 120.200 0.148 0.000 2.347 172 E HA -0.086 4.272 4.350 0.013 0.000 0.196 172 E C 1.917 178.588 176.600 0.118 0.000 1.008 172 E CA 0.680 57.260 56.400 0.299 0.000 0.852 172 E CB -0.917 28.986 29.700 0.338 0.000 0.783 172 E HN 0.308 nan 8.360 nan 0.000 0.505 173 I N 0.828 121.392 120.570 -0.010 0.000 2.339 173 I HA -0.162 4.016 4.170 0.013 0.000 0.245 173 I C 2.581 178.741 176.117 0.072 0.000 1.096 173 I CA 0.476 61.744 61.300 -0.054 0.000 1.408 173 I CB -0.195 37.707 38.000 -0.163 0.000 1.092 173 I HN -0.023 nan 8.210 nan 0.000 0.423 174 L N 0.325 121.577 121.223 0.049 0.000 2.081 174 L HA -0.214 4.134 4.340 0.013 0.000 0.212 174 L C 2.119 179.066 176.870 0.130 0.000 1.080 174 L CA 1.411 56.292 54.840 0.069 0.000 0.754 174 L CB -0.371 41.678 42.059 -0.016 0.000 0.893 174 L HN 0.289 nan 8.230 nan 0.000 0.433 175 L N -0.720 120.601 121.223 0.164 0.000 2.592 175 L HA 0.179 4.527 4.340 0.013 0.000 0.227 175 L C 1.298 178.256 176.870 0.146 0.000 1.127 175 L CA 0.390 55.345 54.840 0.192 0.000 0.884 175 L CB -0.220 41.969 42.059 0.218 0.000 1.065 175 L HN 0.433 nan 8.230 nan 0.000 0.457 176 G N -0.394 108.492 108.800 0.142 0.000 2.160 176 G HA2 -0.301 3.667 3.960 0.013 0.000 0.244 176 G HA3 -0.301 3.667 3.960 0.013 0.000 0.244 176 G C 0.330 175.241 174.900 0.018 0.000 1.022 176 G CA 0.005 45.188 45.100 0.138 0.000 0.741 176 G HN 0.322 nan 8.290 nan 0.000 0.508 177 C N 0.919 120.229 119.300 0.017 0.000 2.596 177 C HA 0.337 4.805 4.460 0.013 0.000 0.414 177 C C 2.423 177.363 174.990 -0.083 0.000 1.396 177 C CA 0.804 59.826 59.018 0.006 0.000 1.698 177 C CB 0.111 27.918 27.740 0.111 0.000 2.572 177 C HN 0.755 nan 8.230 nan 0.000 0.604 178 K N 3.355 123.640 120.400 -0.192 0.000 2.211 178 K HA -0.086 4.242 4.320 0.013 0.000 0.203 178 K C -0.465 175.808 176.600 -0.545 0.000 1.050 178 K CA 1.348 57.392 56.287 -0.405 0.000 0.945 178 K CB -0.047 32.110 32.500 -0.571 0.000 0.732 178 K HN 0.699 nan 8.250 nan 0.000 0.451 179 Y N 0.366 120.599 120.300 -0.111 0.000 2.446 179 Y HA 0.375 4.933 4.550 0.013 0.000 0.345 179 Y C -0.574 175.289 175.900 -0.062 0.000 0.984 179 Y CA -1.651 56.331 58.100 -0.197 0.000 1.058 179 Y CB 1.471 39.835 38.460 -0.161 0.000 1.220 179 Y HN 0.072 nan 8.280 nan 0.000 0.455 180 Y N -1.153 119.207 120.300 0.100 0.000 2.588 180 Y HA 0.869 5.426 4.550 0.011 0.000 0.343 180 Y C -0.600 175.309 175.900 0.015 0.000 1.065 180 Y CA -1.353 56.778 58.100 0.053 0.000 1.038 180 Y CB 1.710 40.186 38.460 0.026 0.000 1.297 180 Y HN 0.540 nan 8.280 nan 0.000 0.467 181 S N -0.792 115.016 115.700 0.181 0.000 3.132 181 S HA 0.335 4.813 4.470 0.013 0.000 0.322 181 S C 0.945 175.458 174.600 -0.145 0.000 1.124 181 S CA -0.071 58.079 58.200 -0.084 0.000 0.906 181 S CB 0.562 63.677 63.200 -0.142 0.000 1.349 181 S HN 1.109 nan 8.310 nan 0.000 0.686 182 T N 0.744 115.062 114.554 -0.395 0.000 2.778 182 T HA -0.107 4.251 4.350 0.013 0.000 0.269 182 T C 1.837 176.419 174.700 -0.197 0.000 1.050 182 T CA 1.783 63.549 62.100 -0.557 0.000 1.137 182 T CB -1.107 67.325 68.868 -0.727 0.000 0.860 182 T HN 0.799 nan 8.240 nan 0.000 0.468 183 A N 1.840 124.622 122.820 -0.064 0.000 2.024 183 A HA 0.011 4.339 4.320 0.013 0.000 0.220 183 A C 2.749 180.408 177.584 0.124 0.000 1.164 183 A CA 1.940 54.006 52.037 0.048 0.000 0.643 183 A CB -1.186 17.836 19.000 0.038 0.000 0.806 183 A HN 0.921 nan 8.150 nan 0.000 0.451 184 V N -2.107 117.869 119.914 0.103 0.000 2.490 184 V HA -0.196 3.932 4.120 0.013 0.000 0.250 184 V C 1.669 177.886 176.094 0.205 0.000 1.061 184 V CA 2.466 64.840 62.300 0.123 0.000 1.064 184 V CB -0.767 31.058 31.823 0.003 0.000 0.670 184 V HN 0.397 nan 8.190 nan 0.000 0.461 185 D N 0.388 120.913 120.400 0.209 0.000 2.224 185 D HA -0.009 4.639 4.640 0.013 0.000 0.205 185 D C 2.149 178.589 176.300 0.234 0.000 0.965 185 D CA 1.169 55.315 54.000 0.245 0.000 0.852 185 D CB -0.003 41.014 40.800 0.361 0.000 0.947 185 D HN 0.429 nan 8.370 nan 0.000 0.494 186 I N 0.214 120.934 120.570 0.250 0.000 2.353 186 I HA -0.195 3.983 4.170 0.013 0.000 0.248 186 I C 2.364 178.617 176.117 0.226 0.000 1.119 186 I CA 0.606 62.032 61.300 0.210 0.000 1.417 186 I CB -0.942 37.172 38.000 0.190 0.000 1.078 186 I HN 0.269 nan 8.210 nan 0.000 0.421 187 W N 2.140 123.502 121.300 0.102 0.000 2.335 187 W HA -0.259 4.410 4.660 0.015 0.000 0.311 187 W C 2.567 179.185 176.519 0.166 0.000 1.213 187 W CA 1.980 59.393 57.345 0.115 0.000 1.274 187 W CB -0.259 29.256 29.460 0.090 0.000 1.148 187 W HN 0.099 nan 8.180 nan 0.000 0.498 188 S N 1.339 117.264 115.700 0.374 0.000 2.359 188 S HA -0.229 4.249 4.470 0.013 0.000 0.224 188 S C 1.962 176.665 174.600 0.171 0.000 1.035 188 S CA 1.699 60.086 58.200 0.311 0.000 1.018 188 S CB -0.929 62.417 63.200 0.244 0.000 0.876 188 S HN 0.265 nan 8.310 nan 0.000 0.448 189 L N 0.905 122.197 121.223 0.114 0.000 2.079 189 L HA -0.129 4.219 4.340 0.013 0.000 0.210 189 L C 2.692 179.623 176.870 0.103 0.000 1.081 189 L CA 1.275 56.165 54.840 0.082 0.000 0.752 189 L CB -1.239 40.858 42.059 0.063 0.000 0.896 189 L HN 0.457 nan 8.230 nan 0.000 0.433 190 G N -0.718 108.106 108.800 0.041 0.000 2.433 190 G HA2 -0.261 3.707 3.960 0.013 0.000 0.216 190 G HA3 -0.261 3.707 3.960 0.013 0.000 0.216 190 G C 1.645 176.508 174.900 -0.063 0.000 1.186 190 G CA 0.925 46.018 45.100 -0.012 0.000 0.779 190 G HN 0.410 nan 8.290 nan 0.000 0.543 191 C N 0.341 119.559 119.300 -0.137 0.000 2.401 191 C HA -0.062 4.407 4.460 0.013 0.000 0.276 191 C C 2.850 177.880 174.990 0.067 0.000 1.233 191 C CA 0.708 59.672 59.018 -0.090 0.000 1.753 191 C CB -1.067 26.713 27.740 0.066 0.000 2.029 191 C HN 0.473 nan 8.230 nan 0.000 0.478 192 I N -0.192 120.487 120.570 0.182 0.000 2.252 192 I HA -0.171 4.007 4.170 0.013 0.000 0.245 192 I C 2.389 178.629 176.117 0.206 0.000 1.102 192 I CA 1.279 62.694 61.300 0.191 0.000 1.385 192 I CB -0.497 37.572 38.000 0.116 0.000 1.064 192 I HN 0.251 nan 8.210 nan 0.000 0.414 193 F N 2.104 122.062 119.950 0.013 0.000 2.095 193 F HA -0.251 4.284 4.527 0.013 0.000 0.298 193 F C 2.403 178.180 175.800 -0.038 0.000 1.104 193 F CA 1.399 59.401 58.000 0.003 0.000 1.232 193 F CB -0.872 38.105 39.000 -0.039 0.000 0.987 193 F HN 0.043 nan 8.300 nan 0.000 0.475 194 A N -0.126 122.581 122.820 -0.187 0.000 1.902 194 A HA -0.221 4.107 4.320 0.013 0.000 0.217 194 A C 2.285 179.761 177.584 -0.180 0.000 1.181 194 A CA 1.638 53.473 52.037 -0.336 0.000 0.623 194 A CB -1.039 17.727 19.000 -0.391 0.000 0.818 194 A HN 0.543 nan 8.150 nan 0.000 0.443 195 E N -0.683 119.474 120.200 -0.071 0.000 2.110 195 E HA -0.169 4.189 4.350 0.013 0.000 0.193 195 E C 2.015 178.643 176.600 0.045 0.000 0.988 195 E CA 1.208 57.602 56.400 -0.010 0.000 0.804 195 E CB -0.183 29.568 29.700 0.085 0.000 0.745 195 E HN 0.657 nan 8.360 nan 0.000 0.458 196 M N -0.183 119.485 119.600 0.114 0.000 2.213 196 M HA -0.147 4.341 4.480 0.013 0.000 0.263 196 M C 2.166 178.527 176.300 0.101 0.000 1.062 196 M CA 0.889 56.290 55.300 0.167 0.000 1.105 196 M CB 0.144 32.913 32.600 0.281 0.000 1.385 196 M HN 0.089 nan 8.290 nan 0.000 0.417 197 V N -0.185 119.750 119.914 0.036 0.000 2.453 197 V HA -0.181 3.947 4.120 0.013 0.000 0.247 197 V C 2.465 178.526 176.094 -0.055 0.000 1.048 197 V CA 2.200 64.487 62.300 -0.022 0.000 1.049 197 V CB -0.902 30.843 31.823 -0.130 0.000 0.672 197 V HN 0.627 nan 8.190 nan 0.000 0.457 198 T N -3.744 110.761 114.554 -0.081 0.000 3.023 198 T HA 0.109 4.467 4.350 0.013 0.000 0.249 198 T C 1.203 175.862 174.700 -0.067 0.000 1.050 198 T CA 0.351 62.394 62.100 -0.095 0.000 1.088 198 T CB 0.079 68.859 68.868 -0.147 0.000 0.946 198 T HN 0.375 nan 8.240 nan 0.000 0.480 199 R N 0.685 121.162 120.500 -0.039 0.000 3.963 199 R HA -0.131 4.217 4.340 0.013 0.000 0.394 199 R C -0.162 176.122 176.300 -0.027 0.000 1.131 199 R CA 1.164 57.255 56.100 -0.016 0.000 1.059 199 R CB -1.692 28.594 30.300 -0.023 0.000 1.614 199 R HN 0.786 nan 8.270 nan 0.000 0.546 200 R N -0.525 119.934 120.500 -0.067 0.000 2.795 200 R HA 0.783 5.131 4.340 0.013 0.000 0.275 200 R C -0.570 175.633 176.300 -0.160 0.000 0.981 200 R CA -0.342 55.696 56.100 -0.104 0.000 0.917 200 R CB 1.616 31.834 30.300 -0.137 0.000 1.202 200 R HN 0.043 nan 8.270 nan 0.000 0.469 201 A N 2.338 125.024 122.820 -0.224 0.000 2.498 201 A HA 0.107 4.435 4.320 0.013 0.000 0.239 201 A C 0.791 178.092 177.584 -0.473 0.000 1.068 201 A CA -0.578 51.252 52.037 -0.345 0.000 0.766 201 A CB 0.311 18.945 19.000 -0.609 0.000 1.003 201 A HN 0.783 nan 8.150 nan 0.000 0.497 202 L N 1.762 122.657 121.223 -0.547 0.000 2.044 202 L HA 0.144 4.493 4.340 0.013 0.000 0.205 202 L C 0.175 176.478 176.870 -0.945 0.000 1.075 202 L CA 1.864 56.209 54.840 -0.826 0.000 0.747 202 L CB -0.324 41.086 42.059 -1.081 0.000 0.903 202 L HN 0.619 nan 8.230 nan 0.000 0.435 203 F N 1.000 120.723 119.950 -0.379 0.000 2.449 203 F HA 0.400 4.935 4.527 0.013 0.000 0.344 203 F C -2.118 173.324 175.800 -0.596 0.000 1.180 203 F CA -2.757 55.027 58.000 -0.359 0.000 1.209 203 F CB 0.158 39.054 39.000 -0.173 0.000 1.440 203 F HN 0.012 nan 8.300 nan 0.000 0.526 204 P HA 0.182 nan 4.420 nan 0.000 0.231 204 P C 0.522 177.522 177.300 -0.500 0.000 1.811 204 P CA 0.238 62.491 63.100 -1.412 0.000 1.051 204 P CB 0.560 31.473 31.700 -1.311 0.000 1.951 205 G N 1.933 110.660 108.800 -0.122 0.000 2.507 205 G HA2 0.227 4.195 3.960 0.013 0.000 0.271 205 G HA3 0.227 4.195 3.960 0.013 0.000 0.271 205 G C 0.420 175.490 174.900 0.284 0.000 1.189 205 G CA -0.513 44.641 45.100 0.090 0.000 0.859 205 G HN 0.355 nan 8.290 nan 0.000 0.542 206 D N -1.454 119.036 120.400 0.151 0.000 2.462 206 D HA 0.144 4.792 4.640 0.013 0.000 0.221 206 D C 0.541 176.876 176.300 0.059 0.000 1.173 206 D CA 0.152 54.233 54.000 0.136 0.000 0.831 206 D CB 0.253 41.119 40.800 0.109 0.000 1.001 206 D HN 0.444 nan 8.370 nan 0.000 0.499 207 S N -1.290 114.429 115.700 0.031 0.000 2.595 207 S HA 0.180 4.658 4.470 0.013 0.000 0.270 207 S C 0.516 175.085 174.600 -0.052 0.000 1.145 207 S CA -0.783 57.407 58.200 -0.016 0.000 0.825 207 S CB 1.921 65.100 63.200 -0.037 0.000 1.107 207 S HN -0.134 nan 8.310 nan 0.000 0.461 208 E N 0.076 120.234 120.200 -0.070 0.000 2.058 208 E HA -0.160 4.198 4.350 0.013 0.000 0.194 208 E C 1.651 178.128 176.600 -0.205 0.000 0.997 208 E CA 1.657 57.998 56.400 -0.099 0.000 0.801 208 E CB -0.286 29.368 29.700 -0.076 0.000 0.746 208 E HN 0.572 nan 8.360 nan 0.000 0.450 209 I N 1.633 122.042 120.570 -0.267 0.000 2.315 209 I HA -0.221 3.957 4.170 0.013 0.000 0.248 209 I C 1.898 177.613 176.117 -0.669 0.000 1.117 209 I CA 1.553 62.536 61.300 -0.529 0.000 1.404 209 I CB -0.115 37.590 38.000 -0.491 0.000 1.071 209 I HN -0.023 nan 8.210 nan 0.000 0.419 210 D N -0.547 119.643 120.400 -0.350 0.000 2.144 210 D HA -0.264 4.384 4.640 0.013 0.000 0.200 210 D C 2.142 178.330 176.300 -0.185 0.000 0.978 210 D CA 1.193 55.072 54.000 -0.202 0.000 0.833 210 D CB -0.085 40.669 40.800 -0.076 0.000 0.961 210 D HN 0.379 nan 8.370 nan 0.000 0.470 211 Q N -0.025 119.668 119.800 -0.179 0.000 2.050 211 Q HA -0.071 4.277 4.340 0.013 0.000 0.202 211 Q C 2.236 178.050 176.000 -0.309 0.000 0.980 211 Q CA 1.360 57.070 55.803 -0.155 0.000 0.840 211 Q CB -0.442 28.256 28.738 -0.067 0.000 0.898 211 Q HN 0.405 nan 8.270 nan 0.000 0.424 212 L N -0.693 120.258 121.223 -0.453 0.000 2.012 212 L HA -0.181 4.167 4.340 0.013 0.000 0.210 212 L C 2.155 178.482 176.870 -0.906 0.000 1.073 212 L CA 1.063 55.444 54.840 -0.765 0.000 0.748 212 L CB -0.510 41.019 42.059 -0.882 0.000 0.891 212 L HN 0.271 nan 8.230 nan 0.000 0.431 213 F N 0.186 119.723 119.950 -0.688 0.000 2.171 213 F HA -0.143 4.393 4.527 0.015 0.000 0.300 213 F C 2.709 178.192 175.800 -0.528 0.000 1.090 213 F CA 1.019 58.721 58.000 -0.497 0.000 1.293 213 F CB -0.951 37.925 39.000 -0.205 0.000 1.013 213 F HN 0.005 nan 8.300 nan 0.000 0.486 214 R N 0.146 120.521 120.500 -0.207 0.000 2.081 214 R HA -0.146 4.202 4.340 0.013 0.000 0.235 214 R C 2.279 178.448 176.300 -0.219 0.000 1.131 214 R CA 1.530 57.520 56.100 -0.182 0.000 0.960 214 R CB -0.546 29.710 30.300 -0.074 0.000 0.856 214 R HN 0.261 nan 8.270 nan 0.000 0.436 215 I N 0.012 120.303 120.570 -0.465 0.000 2.179 215 I HA -0.275 3.903 4.170 0.013 0.000 0.242 215 I C 1.816 177.953 176.117 0.032 0.000 1.088 215 I CA 1.145 62.061 61.300 -0.639 0.000 1.357 215 I CB -0.276 37.377 38.000 -0.577 0.000 1.051 215 I HN 0.042 nan 8.210 nan 0.000 0.409 216 F N 1.208 121.166 119.950 0.012 0.000 2.134 216 F HA -0.120 4.415 4.527 0.013 0.000 0.299 216 F C 2.619 178.420 175.800 0.002 0.000 1.097 216 F CA 1.153 59.258 58.000 0.176 0.000 1.264 216 F CB -1.199 38.007 39.000 0.344 0.000 1.001 216 F HN -0.010 nan 8.300 nan 0.000 0.479 217 R N -0.665 119.692 120.500 -0.238 0.000 2.241 217 R HA -0.086 4.262 4.340 0.013 0.000 0.224 217 R C 1.806 178.021 176.300 -0.142 0.000 1.101 217 R CA 1.559 57.347 56.100 -0.520 0.000 0.995 217 R CB -0.507 29.265 30.300 -0.880 0.000 0.870 217 R HN 0.272 nan 8.270 nan 0.000 0.463 218 T N 0.272 114.831 114.554 0.009 0.000 3.004 218 T HA 0.130 4.488 4.350 0.013 0.000 0.243 218 T C 1.481 176.246 174.700 0.108 0.000 1.020 218 T CA 0.485 62.625 62.100 0.066 0.000 1.145 218 T CB 0.243 69.260 68.868 0.248 0.000 0.876 218 T HN 0.082 nan 8.240 nan 0.000 0.449 219 L N 0.913 122.268 121.223 0.220 0.000 2.667 219 L HA 0.432 4.780 4.340 0.013 0.000 0.232 219 L C 1.009 178.129 176.870 0.416 0.000 1.138 219 L CA -0.404 54.608 54.840 0.285 0.000 0.921 219 L CB -0.333 41.849 42.059 0.204 0.000 1.180 219 L HN 0.412 nan 8.230 nan 0.000 0.487 220 G N 0.302 109.315 108.800 0.355 0.000 2.722 220 G HA2 -0.202 3.766 3.960 0.013 0.000 0.686 220 G HA3 -0.202 3.766 3.960 0.013 0.000 0.686 220 G C -0.236 174.825 174.900 0.268 0.000 1.282 220 G CA -0.779 44.508 45.100 0.312 0.000 0.817 220 G HN -0.003 nan 8.290 nan 0.000 0.605 221 T N 4.777 119.398 114.554 0.111 0.000 2.799 221 T HA 0.509 4.867 4.350 0.013 0.000 0.296 221 T C -1.437 173.053 174.700 -0.350 0.000 0.947 221 T CA 0.015 61.910 62.100 -0.341 0.000 1.141 221 T CB 1.282 70.012 68.868 -0.229 0.000 0.891 221 T HN 0.648 nan 8.240 nan 0.000 0.533 222 P HA 0.393 nan 4.420 nan 0.000 0.281 222 P C -0.947 176.245 177.300 -0.181 0.000 1.249 222 P CA -0.553 62.310 63.100 -0.396 0.000 0.810 222 P CB 0.944 32.245 31.700 -0.664 0.000 1.008 223 D N -0.293 120.062 120.400 -0.076 0.000 2.727 223 D HA 0.189 4.837 4.640 0.013 0.000 0.264 223 D C 0.921 177.190 176.300 -0.051 0.000 1.101 223 D CA -0.596 53.361 54.000 -0.071 0.000 1.122 223 D CB 0.123 40.899 40.800 -0.039 0.000 1.390 223 D HN 0.104 nan 8.370 nan 0.000 0.606 224 E N -0.418 119.733 120.200 -0.082 0.000 2.160 224 E HA -0.088 4.270 4.350 0.013 0.000 0.195 224 E C 2.069 178.682 176.600 0.020 0.000 0.991 224 E CA 0.734 57.098 56.400 -0.060 0.000 0.810 224 E CB -0.300 29.351 29.700 -0.081 0.000 0.742 224 E HN 0.370 nan 8.360 nan 0.000 0.466 225 V N 0.805 120.738 119.914 0.031 0.000 2.237 225 V HA -0.190 3.938 4.120 0.013 0.000 0.245 225 V C 2.450 178.615 176.094 0.118 0.000 1.046 225 V CA 1.780 64.117 62.300 0.062 0.000 1.007 225 V CB -0.714 31.138 31.823 0.049 0.000 0.638 225 V HN 0.134 nan 8.190 nan 0.000 0.445 226 V N -1.785 118.212 119.914 0.140 0.000 3.041 226 V HA -0.018 4.110 4.120 0.013 0.000 0.260 226 V C 0.374 176.683 176.094 0.357 0.000 1.105 226 V CA 0.920 63.347 62.300 0.212 0.000 1.125 226 V CB 0.315 32.245 31.823 0.178 0.000 0.730 226 V HN 0.762 nan 8.190 nan 0.000 0.479 227 W N 2.011 123.349 121.300 0.064 0.000 2.113 227 W HA 0.460 5.127 4.660 0.012 0.000 0.290 227 W C -3.208 173.315 176.519 0.006 0.000 1.033 227 W CA -3.122 54.267 57.345 0.073 0.000 1.156 227 W CB 0.436 29.943 29.460 0.078 0.000 1.109 227 W HN 0.066 nan 8.180 nan 0.000 0.290 228 P HA 0.270 nan 4.420 nan 0.000 0.262 228 P C 0.896 178.155 177.300 -0.067 0.000 1.182 228 P CA 2.562 65.693 63.100 0.052 0.000 0.761 228 P CB 0.814 32.567 31.700 0.087 0.000 0.795 229 G N 1.550 110.233 108.800 -0.195 0.000 2.213 229 G HA2 -0.310 3.658 3.960 0.013 0.000 0.226 229 G HA3 -0.310 3.658 3.960 0.013 0.000 0.226 229 G C 0.918 175.523 174.900 -0.492 0.000 0.992 229 G CA 0.203 45.140 45.100 -0.272 0.000 0.632 229 G HN 0.398 nan 8.290 nan 0.000 0.511 230 V N 0.180 119.666 119.914 -0.714 0.000 2.282 230 V HA -0.165 3.963 4.120 0.013 0.000 0.249 230 V C 3.059 178.575 176.094 -0.964 0.000 1.057 230 V CA 3.356 65.110 62.300 -0.911 0.000 1.032 230 V CB -2.024 29.311 31.823 -0.813 0.000 0.645 230 V HN 1.106 nan 8.190 nan 0.000 0.447 231 T N -2.651 111.289 114.554 -1.024 0.000 3.007 231 T HA -0.083 4.275 4.350 0.013 0.000 0.270 231 T C 1.709 176.028 174.700 -0.635 0.000 1.107 231 T CA 1.559 62.865 62.100 -1.324 0.000 1.118 231 T CB -0.385 68.048 68.868 -0.724 0.000 0.889 231 T HN 0.469 nan 8.240 nan 0.000 0.506 232 S N 0.542 115.985 115.700 -0.428 0.000 2.535 232 S HA 0.401 4.879 4.470 0.013 0.000 0.214 232 S C 0.722 175.222 174.600 -0.168 0.000 0.980 232 S CA -0.326 57.737 58.200 -0.228 0.000 0.907 232 S CB -0.299 62.794 63.200 -0.179 0.000 0.790 232 S HN 0.530 nan 8.310 nan 0.000 0.510 233 M N 2.050 121.527 119.600 -0.206 0.000 2.245 233 M HA 0.114 4.603 4.480 0.013 0.000 0.344 233 M C -1.655 174.640 176.300 -0.007 0.000 1.170 233 M CA -1.479 53.758 55.300 -0.106 0.000 1.135 233 M CB -0.147 32.370 32.600 -0.137 0.000 1.574 233 M HN -0.127 nan 8.290 nan 0.000 0.452 234 P HA -0.167 nan 4.420 nan 0.000 0.216 234 P C 0.199 177.525 177.300 0.044 0.000 1.153 234 P CA 1.429 64.540 63.100 0.019 0.000 0.858 234 P CB 0.158 31.874 31.700 0.025 0.000 0.789 235 D N -3.013 117.437 120.400 0.084 0.000 2.388 235 D HA 0.034 4.682 4.640 0.013 0.000 0.221 235 D C 0.108 176.479 176.300 0.119 0.000 1.133 235 D CA -0.262 53.796 54.000 0.097 0.000 0.831 235 D CB -0.375 40.502 40.800 0.129 0.000 0.962 235 D HN 0.220 nan 8.370 nan 0.000 0.502 236 Y N 2.059 122.327 120.300 -0.054 0.000 2.359 236 Y HA 0.182 4.740 4.550 0.012 0.000 0.330 236 Y C -0.142 175.460 175.900 -0.498 0.000 1.143 236 Y CA -0.058 57.916 58.100 -0.210 0.000 1.318 236 Y CB 0.551 38.909 38.460 -0.170 0.000 1.234 236 Y HN -0.360 nan 8.280 nan 0.000 0.522 237 K N 8.307 127.567 120.400 -1.899 0.000 2.463 237 K HA 0.254 4.582 4.320 0.013 0.000 0.255 237 K C -2.087 173.706 176.600 -1.346 0.000 0.942 237 K CA -1.936 53.559 56.287 -1.320 0.000 0.814 237 K CB 1.899 33.798 32.500 -1.001 0.000 1.122 237 K HN 0.397 nan 8.250 nan 0.000 0.425 238 P HA -0.235 nan 4.420 nan 0.000 0.218 238 P C 0.932 178.102 177.300 -0.216 0.000 1.146 238 P CA 1.339 64.300 63.100 -0.232 0.000 0.813 238 P CB 0.198 31.866 31.700 -0.052 0.000 0.778 239 S N -2.131 113.436 115.700 -0.222 0.000 2.522 239 S HA -0.048 4.430 4.470 0.013 0.000 0.227 239 S C 0.797 175.413 174.600 0.027 0.000 0.986 239 S CA -0.304 57.845 58.200 -0.086 0.000 0.929 239 S CB -1.179 61.995 63.200 -0.043 0.000 0.769 239 S HN -0.174 nan 8.310 nan 0.000 0.529 240 F N 3.791 123.667 119.950 -0.122 0.000 2.604 240 F HA 0.222 4.756 4.527 0.012 0.000 0.390 240 F C -2.101 173.550 175.800 -0.249 0.000 1.053 240 F CA -2.339 55.632 58.000 -0.047 0.000 1.256 240 F CB -0.844 38.161 39.000 0.007 0.000 0.996 240 F HN 0.111 nan 8.300 nan 0.000 0.564 241 P HA 0.087 nan 4.420 nan 0.000 0.268 241 P C -0.934 175.931 177.300 -0.725 0.000 1.205 241 P CA -0.193 62.454 63.100 -0.755 0.000 0.771 241 P CB 0.492 31.309 31.700 -1.471 0.000 0.858 242 K N 2.635 122.705 120.400 -0.549 0.000 2.268 242 K HA 0.247 4.575 4.320 0.013 0.000 0.276 242 K C -0.642 175.775 176.600 -0.305 0.000 1.080 242 K CA -0.193 55.909 56.287 -0.308 0.000 0.910 242 K CB 0.538 32.937 32.500 -0.169 0.000 1.163 242 K HN 0.462 nan 8.250 nan 0.000 0.465 243 W N 1.889 123.170 121.300 -0.032 0.000 2.469 243 W HA 0.427 5.095 4.660 0.013 0.000 0.320 243 W C 0.347 176.875 176.519 0.016 0.000 1.086 243 W CA -1.330 56.014 57.345 -0.001 0.000 1.211 243 W CB 1.290 30.769 29.460 0.032 0.000 1.298 243 W HN 0.505 nan 8.180 nan 0.000 0.525 244 A N 3.711 126.677 122.820 0.242 0.000 2.462 244 A HA 0.211 4.539 4.320 0.013 0.000 0.243 244 A C 0.462 178.151 177.584 0.174 0.000 1.076 244 A CA -0.270 51.862 52.037 0.160 0.000 0.773 244 A CB 0.180 19.248 19.000 0.114 0.000 1.010 244 A HN 0.681 nan 8.150 nan 0.000 0.493 245 R N 2.006 122.596 120.500 0.151 0.000 2.442 245 R HA 0.104 4.453 4.340 0.013 0.000 0.291 245 R C -0.260 176.110 176.300 0.116 0.000 1.069 245 R CA 0.038 56.233 56.100 0.159 0.000 1.022 245 R CB 0.268 30.669 30.300 0.170 0.000 0.976 245 R HN 0.850 nan 8.270 nan 0.000 0.443 246 Q N 2.341 122.195 119.800 0.090 0.000 2.314 246 Q HA -0.026 4.322 4.340 0.013 0.000 0.258 246 Q C -0.621 175.409 176.000 0.049 0.000 0.954 246 Q CA -0.258 55.567 55.803 0.037 0.000 0.890 246 Q CB 0.982 29.702 28.738 -0.030 0.000 1.210 246 Q HN 0.551 nan 8.270 nan 0.000 0.410 247 D N 2.200 122.626 120.400 0.044 0.000 2.662 247 D HA -0.177 4.471 4.640 0.013 0.000 0.237 247 D C 0.151 176.479 176.300 0.047 0.000 1.154 247 D CA 0.614 54.651 54.000 0.061 0.000 0.861 247 D CB 0.275 41.094 40.800 0.032 0.000 1.146 247 D HN 0.509 nan 8.370 nan 0.000 0.518 248 F N 2.450 122.385 119.950 -0.026 0.000 2.408 248 F HA -0.191 4.344 4.527 0.013 0.000 0.300 248 F C 2.502 178.259 175.800 -0.072 0.000 1.090 248 F CA 1.329 59.298 58.000 -0.051 0.000 1.427 248 F CB 0.112 39.080 39.000 -0.053 0.000 1.070 248 F HN 0.446 nan 8.300 nan 0.000 0.549 249 S N -1.200 114.546 115.700 0.077 0.000 2.481 249 S HA -0.090 4.388 4.470 0.013 0.000 0.231 249 S C 1.795 176.355 174.600 -0.066 0.000 0.996 249 S CA 0.484 58.691 58.200 0.012 0.000 0.942 249 S CB -0.227 62.985 63.200 0.020 0.000 0.768 249 S HN 0.249 nan 8.310 nan 0.000 0.520 250 K N 0.903 121.242 120.400 -0.102 0.000 2.323 250 K HA 0.289 4.617 4.320 0.013 0.000 0.197 250 K C 1.940 178.420 176.600 -0.201 0.000 1.043 250 K CA 0.456 56.668 56.287 -0.125 0.000 0.997 250 K CB -0.310 32.135 32.500 -0.092 0.000 0.807 250 K HN 0.345 nan 8.250 nan 0.000 0.497 251 V N 1.068 120.791 119.914 -0.318 0.000 2.270 251 V HA -0.105 4.023 4.120 0.013 0.000 0.245 251 V C 1.275 177.151 176.094 -0.364 0.000 1.043 251 V CA 1.199 63.243 62.300 -0.427 0.000 1.014 251 V CB -0.042 31.318 31.823 -0.772 0.000 0.645 251 V HN -0.110 nan 8.190 nan 0.000 0.447 252 V N 1.101 120.819 119.914 -0.327 0.000 2.313 252 V HA 0.257 4.385 4.120 0.013 0.000 0.262 252 V C -1.747 174.241 176.094 -0.177 0.000 1.011 252 V CA -0.868 61.273 62.300 -0.264 0.000 0.858 252 V CB 0.808 32.438 31.823 -0.322 0.000 1.104 252 V HN 0.343 nan 8.190 nan 0.000 0.456 253 P HA -0.118 nan 4.420 nan 0.000 0.216 253 P C -0.928 176.328 177.300 -0.073 0.000 1.154 253 P CA 1.563 64.606 63.100 -0.095 0.000 0.865 253 P CB -0.636 31.012 31.700 -0.087 0.000 0.789 254 P HA 0.006 nan 4.420 nan 0.000 0.237 254 P C 0.288 177.564 177.300 -0.039 0.000 1.178 254 P CA 0.403 63.472 63.100 -0.052 0.000 0.766 254 P CB -0.018 31.649 31.700 -0.053 0.000 0.876 255 L N 2.321 123.505 121.223 -0.065 0.000 2.380 255 L HA 0.135 4.483 4.340 0.013 0.000 0.273 255 L C 0.427 177.294 176.870 -0.005 0.000 1.138 255 L CA -0.438 54.370 54.840 -0.053 0.000 0.832 255 L CB 0.077 42.045 42.059 -0.153 0.000 1.124 255 L HN -0.046 nan 8.230 nan 0.000 0.454 256 D N 1.431 121.860 120.400 0.048 0.000 2.414 256 D HA 0.036 4.684 4.640 0.013 0.000 0.251 256 D C 0.822 177.159 176.300 0.061 0.000 1.252 256 D CA -0.222 53.817 54.000 0.065 0.000 0.999 256 D CB 0.359 41.222 40.800 0.105 0.000 1.093 256 D HN 0.661 nan 8.370 nan 0.000 0.515 257 E N -0.729 119.509 120.200 0.064 0.000 2.085 257 E HA -0.264 4.094 4.350 0.013 0.000 0.194 257 E C 1.022 177.673 176.600 0.085 0.000 0.994 257 E CA 1.458 57.893 56.400 0.058 0.000 0.801 257 E CB 0.042 29.771 29.700 0.048 0.000 0.743 257 E HN 0.431 nan 8.360 nan 0.000 0.453 258 D N -0.612 119.876 120.400 0.147 0.000 2.097 258 D HA -0.091 4.557 4.640 0.013 0.000 0.197 258 D C 1.836 178.222 176.300 0.144 0.000 0.984 258 D CA 1.259 55.413 54.000 0.257 0.000 0.826 258 D CB -0.699 40.301 40.800 0.334 0.000 0.973 258 D HN 0.346 nan 8.370 nan 0.000 0.460 259 G N 1.057 109.859 108.800 0.003 0.000 2.459 259 G HA2 -0.296 3.672 3.960 0.013 0.000 0.217 259 G HA3 -0.296 3.672 3.960 0.013 0.000 0.217 259 G C 1.704 176.469 174.900 -0.224 0.000 1.183 259 G CA 0.529 45.382 45.100 -0.412 0.000 0.776 259 G HN 0.208 nan 8.290 nan 0.000 0.552 260 R N 0.210 120.647 120.500 -0.105 0.000 2.091 260 R HA -0.094 4.254 4.340 0.013 0.000 0.238 260 R C 2.948 179.138 176.300 -0.184 0.000 1.136 260 R CA 1.491 57.555 56.100 -0.060 0.000 0.959 260 R CB -0.643 29.679 30.300 0.037 0.000 0.856 260 R HN 0.442 nan 8.270 nan 0.000 0.437 261 S N 1.071 116.710 115.700 -0.102 0.000 2.353 261 S HA -0.165 4.313 4.470 0.013 0.000 0.222 261 S C 1.958 176.463 174.600 -0.158 0.000 1.035 261 S CA 1.347 59.508 58.200 -0.066 0.000 1.025 261 S CB -0.244 63.050 63.200 0.157 0.000 0.902 261 S HN 0.246 nan 8.310 nan 0.000 0.440 262 L N 1.370 122.380 121.223 -0.356 0.000 1.989 262 L HA 0.036 4.384 4.340 0.013 0.000 0.211 262 L C 2.265 179.007 176.870 -0.213 0.000 1.071 262 L CA 1.989 56.488 54.840 -0.568 0.000 0.749 262 L CB -1.158 40.355 42.059 -0.909 0.000 0.890 262 L HN 0.469 nan 8.230 nan 0.000 0.431 263 L N -0.335 120.835 121.223 -0.089 0.000 2.042 263 L HA -0.222 4.126 4.340 0.013 0.000 0.210 263 L C 2.830 179.615 176.870 -0.142 0.000 1.076 263 L CA 2.230 57.064 54.840 -0.010 0.000 0.749 263 L CB -0.993 41.035 42.059 -0.052 0.000 0.893 263 L HN 0.667 nan 8.230 nan 0.000 0.432 264 S N -1.463 113.951 115.700 -0.477 0.000 2.383 264 S HA -0.273 4.205 4.470 0.013 0.000 0.229 264 S C 1.857 176.302 174.600 -0.258 0.000 1.030 264 S CA 1.470 59.223 58.200 -0.746 0.000 1.002 264 S CB -0.624 61.936 63.200 -1.065 0.000 0.829 264 S HN 0.711 nan 8.310 nan 0.000 0.467 265 Q N 0.100 119.820 119.800 -0.135 0.000 2.245 265 Q HA 0.190 4.538 4.340 0.013 0.000 0.201 265 Q C 2.250 178.281 176.000 0.052 0.000 0.955 265 Q CA 1.108 56.922 55.803 0.017 0.000 0.870 265 Q CB -0.257 28.501 28.738 0.033 0.000 0.945 265 Q HN 0.639 nan 8.270 nan 0.000 0.461 266 M N 0.043 119.648 119.600 0.009 0.000 2.394 266 M HA -0.051 4.437 4.480 0.013 0.000 0.264 266 M C 1.104 177.416 176.300 0.020 0.000 1.073 266 M CA 1.088 56.411 55.300 0.037 0.000 1.111 266 M CB 0.245 32.864 32.600 0.031 0.000 1.401 266 M HN 0.127 nan 8.290 nan 0.000 0.448 267 L N -1.185 120.014 121.223 -0.039 0.000 2.928 267 L HA 0.209 4.557 4.340 0.013 0.000 0.246 267 L C 0.265 177.198 176.870 0.105 0.000 1.239 267 L CA -0.429 54.329 54.840 -0.137 0.000 1.035 267 L CB -0.698 41.200 42.059 -0.269 0.000 1.360 267 L HN 0.185 nan 8.230 nan 0.000 0.529 268 H N -1.250 117.854 119.070 0.058 0.000 2.848 268 H HA -0.046 4.518 4.556 0.013 0.000 0.341 268 H C 0.756 176.088 175.328 0.006 0.000 1.060 268 H CA 0.293 56.361 56.048 0.032 0.000 1.444 268 H CB 0.783 30.552 29.762 0.011 0.000 1.446 268 H HN 0.054 nan 8.280 nan 0.000 0.583 269 Y N 1.297 121.673 120.300 0.126 0.000 2.181 269 Y HA -0.171 4.386 4.550 0.013 0.000 0.288 269 Y C 1.191 176.482 175.900 -1.015 0.000 1.146 269 Y CA 1.556 59.486 58.100 -0.282 0.000 1.164 269 Y CB -0.032 38.378 38.460 -0.084 0.000 0.982 269 Y HN 0.658 nan 8.280 nan 0.000 0.515 270 D N 0.102 120.252 120.400 -0.417 0.000 2.339 270 D HA 0.068 4.717 4.640 0.013 0.000 0.256 270 D C -1.980 174.109 176.300 -0.352 0.000 1.214 270 D CA -2.207 51.380 54.000 -0.688 0.000 0.877 270 D CB 1.345 42.030 40.800 -0.192 0.000 1.111 270 D HN 0.012 nan 8.370 nan 0.000 0.478 271 P HA -0.092 nan 4.420 nan 0.000 0.219 271 P C 0.748 178.013 177.300 -0.057 0.000 1.146 271 P CA 0.711 63.759 63.100 -0.086 0.000 0.808 271 P CB 0.338 32.047 31.700 0.015 0.000 0.779 272 N N -0.615 118.053 118.700 -0.053 0.000 2.270 272 N HA -0.082 4.666 4.740 0.013 0.000 0.181 272 N C 1.351 176.797 175.510 -0.106 0.000 1.016 272 N CA 1.037 54.059 53.050 -0.046 0.000 0.870 272 N CB -0.271 38.215 38.487 -0.002 0.000 0.979 272 N HN 0.191 nan 8.380 nan 0.000 0.431 273 K N 0.561 120.820 120.400 -0.233 0.000 2.361 273 K HA 0.093 4.421 4.320 0.013 0.000 0.194 273 K C 0.644 177.053 176.600 -0.318 0.000 1.032 273 K CA -0.177 55.887 56.287 -0.372 0.000 1.048 273 K CB 0.623 32.652 32.500 -0.785 0.000 0.842 273 K HN 0.127 nan 8.250 nan 0.000 0.526 274 R N 1.793 122.176 120.500 -0.195 0.000 2.570 274 R HA 0.097 4.445 4.340 0.013 0.000 0.277 274 R C 0.192 176.500 176.300 0.014 0.000 1.039 274 R CA -0.076 56.010 56.100 -0.022 0.000 1.065 274 R CB 0.197 30.530 30.300 0.054 0.000 0.964 274 R HN 0.037 nan 8.270 nan 0.000 0.428 275 I N 3.013 123.615 120.570 0.054 0.000 2.872 275 I HA -0.104 4.075 4.170 0.013 0.000 0.291 275 I C 0.234 176.402 176.117 0.085 0.000 1.216 275 I CA 0.703 62.045 61.300 0.070 0.000 1.424 275 I CB 0.712 38.764 38.000 0.087 0.000 1.351 275 I HN 0.795 nan 8.210 nan 0.000 0.592 276 S N 5.603 121.357 115.700 0.090 0.000 2.654 276 S HA 0.552 5.030 4.470 0.013 0.000 0.283 276 S C 0.897 175.570 174.600 0.121 0.000 1.180 276 S CA -0.234 58.033 58.200 0.112 0.000 1.021 276 S CB 1.734 64.994 63.200 0.099 0.000 1.018 276 S HN 0.820 nan 8.310 nan 0.000 0.532 277 A N 1.914 124.819 122.820 0.142 0.000 1.908 277 A HA -0.112 4.216 4.320 0.013 0.000 0.218 277 A C 2.144 179.760 177.584 0.054 0.000 1.181 277 A CA 1.914 54.001 52.037 0.083 0.000 0.627 277 A CB -1.027 18.000 19.000 0.044 0.000 0.818 277 A HN 0.969 nan 8.150 nan 0.000 0.445 278 K N -0.403 120.041 120.400 0.073 0.000 2.009 278 K HA -0.151 4.177 4.320 0.013 0.000 0.210 278 K C 2.146 178.792 176.600 0.076 0.000 1.049 278 K CA 1.489 57.811 56.287 0.059 0.000 0.929 278 K CB -0.359 32.183 32.500 0.070 0.000 0.714 278 K HN 0.374 nan 8.250 nan 0.000 0.440 279 A N 0.743 123.620 122.820 0.095 0.000 1.969 279 A HA -0.023 4.305 4.320 0.013 0.000 0.218 279 A C 2.263 179.947 177.584 0.167 0.000 1.169 279 A CA 1.621 53.727 52.037 0.116 0.000 0.635 279 A CB -0.650 18.412 19.000 0.103 0.000 0.810 279 A HN 0.498 nan 8.150 nan 0.000 0.445 280 A N -0.089 122.834 122.820 0.173 0.000 1.972 280 A HA -0.038 4.291 4.320 0.013 0.000 0.219 280 A C 2.010 179.821 177.584 0.379 0.000 1.169 280 A CA 1.369 53.560 52.037 0.258 0.000 0.635 280 A CB -0.599 18.522 19.000 0.202 0.000 0.810 280 A HN 0.486 nan 8.150 nan 0.000 0.446 281 L N -1.227 120.122 121.223 0.210 0.000 2.353 281 L HA -0.133 4.215 4.340 0.013 0.000 0.220 281 L C 2.520 179.642 176.870 0.420 0.000 1.133 281 L CA 0.820 55.766 54.840 0.177 0.000 0.798 281 L CB -0.255 41.756 42.059 -0.081 0.000 0.922 281 L HN 0.435 nan 8.230 nan 0.000 0.445 282 A N -2.563 120.463 122.820 0.344 0.000 2.348 282 A HA 0.008 4.336 4.320 0.013 0.000 0.224 282 A C 0.847 178.612 177.584 0.302 0.000 1.227 282 A CA -0.263 51.945 52.037 0.286 0.000 0.885 282 A CB -0.417 18.690 19.000 0.178 0.000 0.933 282 A HN 0.281 nan 8.150 nan 0.000 0.506 283 H N 0.980 120.244 119.070 0.324 0.000 2.928 283 H HA 0.071 4.635 4.556 0.014 0.000 0.338 283 H C -1.746 173.696 175.328 0.190 0.000 1.047 283 H CA -0.899 55.288 56.048 0.232 0.000 1.435 283 H CB 1.159 31.051 29.762 0.217 0.000 1.428 283 H HN 0.022 nan 8.280 nan 0.000 0.590 284 P HA -0.176 nan 4.420 nan 0.000 0.221 284 P C 1.395 178.752 177.300 0.094 0.000 1.145 284 P CA 0.737 63.813 63.100 -0.039 0.000 0.795 284 P CB -0.213 31.400 31.700 -0.145 0.000 0.775 285 F N -0.059 119.970 119.950 0.131 0.000 2.147 285 F HA -0.195 4.340 4.527 0.013 0.000 0.301 285 F C 1.361 176.973 175.800 -0.313 0.000 1.084 285 F CA 1.518 59.429 58.000 -0.147 0.000 1.268 285 F CB -0.738 38.007 39.000 -0.426 0.000 1.009 285 F HN -0.164 nan 8.300 nan 0.000 0.486 286 F N 0.940 120.883 119.950 -0.011 0.000 2.692 286 F HA 0.094 4.629 4.527 0.013 0.000 0.303 286 F C 2.188 177.825 175.800 -0.273 0.000 1.114 286 F CA 0.254 58.090 58.000 -0.273 0.000 1.361 286 F CB -1.246 37.617 39.000 -0.229 0.000 1.063 286 F HN 0.161 nan 8.300 nan 0.000 0.550 287 Q N 0.791 120.562 119.800 -0.048 0.000 2.112 287 Q HA -0.228 4.120 4.340 0.013 0.000 0.206 287 Q C 0.439 176.379 176.000 -0.100 0.000 0.987 287 Q CA 2.107 57.877 55.803 -0.054 0.000 0.858 287 Q CB -0.659 28.055 28.738 -0.040 0.000 0.905 287 Q HN 0.419 nan 8.270 nan 0.000 0.420 288 D N 0.628 120.943 120.400 -0.141 0.000 2.643 288 D HA 0.138 4.786 4.640 0.013 0.000 0.244 288 D C -0.071 176.127 176.300 -0.170 0.000 1.257 288 D CA -0.506 53.412 54.000 -0.136 0.000 0.831 288 D CB 0.201 40.932 40.800 -0.115 0.000 1.043 288 D HN 0.124 nan 8.370 nan 0.000 0.488 289 V N 1.367 121.147 119.914 -0.222 0.000 2.740 289 V HA 0.393 4.521 4.120 0.013 0.000 0.303 289 V C 0.371 176.351 176.094 -0.190 0.000 1.054 289 V CA 0.621 62.770 62.300 -0.252 0.000 1.106 289 V CB 1.003 32.564 31.823 -0.436 0.000 0.957 289 V HN 0.610 nan 8.190 nan 0.000 0.486 290 T N 3.482 117.956 114.554 -0.135 0.000 2.804 290 T HA 0.616 4.974 4.350 0.013 0.000 0.290 290 T C -0.773 173.897 174.700 -0.051 0.000 1.099 290 T CA -0.973 61.077 62.100 -0.084 0.000 1.011 290 T CB 1.718 70.545 68.868 -0.069 0.000 1.291 290 T HN 0.447 nan 8.240 nan 0.000 0.523 291 K N 2.458 122.842 120.400 -0.026 0.000 2.606 291 K HA 0.454 4.783 4.320 0.013 0.000 0.196 291 K C -2.483 174.109 176.600 -0.014 0.000 1.048 291 K CA -1.538 54.746 56.287 -0.004 0.000 1.017 291 K CB 0.752 33.265 32.500 0.021 0.000 1.413 291 K HN 0.481 nan 8.250 nan 0.000 0.568 292 P HA 0.170 nan 4.420 nan 0.000 0.279 292 P C -0.062 177.225 177.300 -0.021 0.000 1.252 292 P CA -0.783 62.300 63.100 -0.028 0.000 0.811 292 P CB 1.032 32.709 31.700 -0.039 0.000 1.035 293 V N -1.625 118.287 119.914 -0.004 0.000 3.096 293 V HA 0.285 4.413 4.120 0.013 0.000 0.306 293 V C -2.333 173.775 176.094 0.023 0.000 1.088 293 V CA -1.675 60.627 62.300 0.004 0.000 1.129 293 V CB -1.195 30.629 31.823 0.001 0.000 1.014 293 V HN 0.421 nan 8.190 nan 0.000 0.486 294 P HA 0.080 nan 4.420 nan 0.000 0.267 294 P C 0.473 177.888 177.300 0.191 0.000 1.200 294 P CA 0.336 63.498 63.100 0.103 0.000 0.772 294 P CB 0.116 31.811 31.700 -0.008 0.000 0.855 295 H N 2.370 121.539 119.070 0.165 0.000 2.547 295 H HA 0.115 4.679 4.556 0.013 0.000 0.272 295 H C 0.014 175.411 175.328 0.114 0.000 0.989 295 H CA 0.555 56.668 56.048 0.109 0.000 1.214 295 H CB -0.344 29.469 29.762 0.085 0.000 1.389 295 H HN 0.239 nan 8.280 nan 0.000 0.577 296 L N 1.162 122.241 121.223 -0.240 0.000 2.342 296 L HA 0.426 4.774 4.340 0.013 0.000 0.271 296 L C 0.655 177.519 176.870 -0.010 0.000 1.008 296 L CA -1.129 53.608 54.840 -0.173 0.000 0.818 296 L CB 2.312 44.226 42.059 -0.242 0.000 1.296 296 L HN -0.097 nan 8.230 nan 0.000 0.427 297 R N 1.460 121.955 120.500 -0.009 0.000 2.698 297 R HA 0.349 4.697 4.340 0.013 0.000 0.266 297 R C -0.689 175.637 176.300 0.044 0.000 1.026 297 R CA 0.153 56.260 56.100 0.013 0.000 1.102 297 R CB 0.426 30.734 30.300 0.014 0.000 0.978 297 R HN 0.451 nan 8.270 nan 0.000 0.436 298 L N 0.000 121.248 121.223 0.041 0.000 2.949 298 L HA 0.000 4.348 4.340 0.013 0.000 0.249 298 L CA 0.000 54.892 54.840 0.087 0.000 0.813 298 L CB 0.000 42.093 42.059 0.057 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502