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 1dhf_1_B DATA FIRST_RESID 4 DATA SEQUENCE LNCIVAVSQN MGIGKNGDLP WPPLRNEFRY FQRMTTTSSV EGKQNLVIMG DATA SEQUENCE KKTWFSIPEK NRPLKGRINL VLSRELKEPP QGAHFLSRSL DDALKLTEQP DATA SEQUENCE ELANKVDMVW IVGGSSVYKE AMNHPGHLKL FVTRIMQDFE SDTFFPEIDL DATA SEQUENCE EKYKLLPEYP GVLSDVQEEK GIKYKFEVYE KN 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.744 176.870 -0.210 0.000 1.165 4 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 4 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 5 N N 2.310 120.819 118.700 -0.318 0.000 2.225 5 N HA 0.590 5.330 4.740 0.000 0.000 0.298 5 N C -1.143 174.358 175.510 -0.015 0.000 1.076 5 N CA -0.399 52.452 53.050 -0.331 0.000 0.792 5 N CB 2.769 40.550 38.487 -1.177 0.000 1.498 5 N HN 0.320 nan 8.380 nan 0.000 0.474 6 C N 1.392 120.831 119.300 0.231 0.000 2.456 6 C HA 0.683 5.143 4.460 0.000 0.000 0.325 6 C C 0.326 175.660 174.990 0.573 0.000 1.217 6 C CA -0.671 58.608 59.018 0.435 0.000 1.687 6 C CB 0.495 28.462 27.740 0.377 0.000 2.270 6 C HN 0.728 nan 8.230 nan 0.000 0.499 7 I N 2.733 123.670 120.570 0.611 0.000 2.769 7 I HA 0.872 5.042 4.170 0.000 0.000 0.298 7 I C -1.298 175.041 176.117 0.369 0.000 1.128 7 I CA -0.294 61.304 61.300 0.497 0.000 1.031 7 I CB 1.779 40.029 38.000 0.416 0.000 1.235 7 I HN 0.517 nan 8.210 nan 0.000 0.423 8 V N 5.603 125.617 119.914 0.167 0.000 3.278 8 V HA 0.865 4.985 4.120 0.000 0.000 0.288 8 V C -1.649 174.458 176.094 0.023 0.000 1.514 8 V CA -0.068 62.248 62.300 0.026 0.000 1.051 8 V CB 2.182 33.618 31.823 -0.645 0.000 1.163 8 V HN 0.970 nan 8.190 nan 0.000 0.458 9 A N 3.271 126.129 122.820 0.063 0.000 2.342 9 A HA 0.964 5.284 4.320 0.000 0.000 0.323 9 A C -0.853 176.768 177.584 0.062 0.000 1.125 9 A CA -0.039 52.014 52.037 0.026 0.000 0.785 9 A CB 1.664 20.737 19.000 0.122 0.000 1.221 9 A HN 2.030 nan 8.150 nan 0.000 0.463 10 V N 0.289 120.140 119.914 -0.105 0.000 2.971 10 V HA 0.831 4.952 4.120 0.000 0.000 0.309 10 V C 0.112 176.170 176.094 -0.059 0.000 1.130 10 V CA -0.333 61.984 62.300 0.028 0.000 0.964 10 V CB 1.088 32.896 31.823 -0.025 0.000 1.029 10 V HN 1.215 nan 8.190 nan 0.000 0.427 11 S N 1.798 117.602 115.700 0.173 0.000 2.641 11 S HA 0.234 4.705 4.470 0.000 0.000 0.261 11 S C 0.953 175.632 174.600 0.130 0.000 1.257 11 S CA 0.383 58.693 58.200 0.184 0.000 0.983 11 S CB 0.897 64.365 63.200 0.447 0.000 0.990 11 S HN 0.988 nan 8.310 nan 0.000 0.572 12 Q N 1.010 120.873 119.800 0.105 0.000 2.170 12 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 12 Q C 1.063 177.115 176.000 0.088 0.000 0.976 12 Q CA 1.506 57.346 55.803 0.061 0.000 0.858 12 Q CB -0.253 28.497 28.738 0.020 0.000 0.907 12 Q HN 0.845 nan 8.270 nan 0.000 0.433 13 N N -0.288 118.499 118.700 0.145 0.000 2.346 13 N HA -0.026 4.714 4.740 0.000 0.000 0.225 13 N C -0.243 175.428 175.510 0.269 0.000 1.144 13 N CA 0.216 53.366 53.050 0.167 0.000 0.837 13 N CB 0.296 38.897 38.487 0.190 0.000 1.069 13 N HN 0.207 nan 8.380 nan 0.000 0.487 14 M N -1.548 118.209 119.600 0.261 0.000 2.703 14 M HA -0.141 4.339 4.480 0.000 0.000 0.186 14 M C 0.495 177.126 176.300 0.550 0.000 0.582 14 M CA 0.783 56.292 55.300 0.347 0.000 0.578 14 M CB -2.618 30.158 32.600 0.292 0.000 2.115 14 M HN 0.343 nan 8.290 nan 0.000 0.611 15 G N 1.204 110.310 108.800 0.510 0.000 2.415 15 G HA2 0.567 4.527 3.960 0.000 0.000 0.269 15 G HA3 0.567 4.527 3.960 0.000 0.000 0.269 15 G C 0.912 175.971 174.900 0.266 0.000 1.209 15 G CA -0.125 45.133 45.100 0.262 0.000 0.835 15 G HN 0.770 nan 8.290 nan 0.000 0.534 16 I N -0.623 120.003 120.570 0.093 0.000 4.442 16 I HA 0.593 4.763 4.170 0.000 0.000 0.331 16 I C 0.470 176.530 176.117 -0.095 0.000 1.364 16 I CA -0.303 61.065 61.300 0.114 0.000 1.207 16 I CB 0.793 38.942 38.000 0.247 0.000 1.298 16 I HN 0.676 nan 8.210 nan 0.000 0.463 17 G N 1.123 109.803 108.800 -0.200 0.000 2.519 17 G HA2 0.556 4.516 3.960 0.000 0.000 0.292 17 G HA3 0.556 4.516 3.960 0.000 0.000 0.292 17 G C -2.346 172.413 174.900 -0.235 0.000 1.507 17 G CA -0.643 44.318 45.100 -0.233 0.000 0.806 17 G HN 0.056 nan 8.290 nan 0.000 0.523 18 K N 0.775 121.053 120.400 -0.203 0.000 2.565 18 K HA 0.447 4.768 4.320 0.000 0.000 0.251 18 K C 0.218 176.748 176.600 -0.116 0.000 0.956 18 K CA -0.858 55.339 56.287 -0.150 0.000 0.809 18 K CB 0.745 33.165 32.500 -0.133 0.000 1.267 18 K HN 0.533 nan 8.250 nan 0.000 0.438 19 N N 2.777 121.428 118.700 -0.082 0.000 2.708 19 N HA -0.211 4.529 4.740 0.000 0.000 0.251 19 N C 0.408 175.877 175.510 -0.068 0.000 1.017 19 N CA 1.651 54.665 53.050 -0.060 0.000 0.742 19 N CB -1.342 37.112 38.487 -0.055 0.000 0.943 19 N HN 1.117 nan 8.380 nan 0.000 0.539 20 G N -1.107 107.650 108.800 -0.072 0.000 2.296 20 G HA2 -0.327 3.634 3.960 0.000 0.000 0.282 20 G HA3 -0.327 3.634 3.960 0.000 0.000 0.282 20 G C -0.177 174.667 174.900 -0.093 0.000 1.014 20 G CA 0.914 45.975 45.100 -0.065 0.000 0.812 20 G HN 0.629 nan 8.290 nan 0.000 0.508 21 D N -1.128 119.190 120.400 -0.136 0.000 2.553 21 D HA 0.622 5.263 4.640 0.000 0.000 0.249 21 D C 0.789 176.911 176.300 -0.296 0.000 1.062 21 D CA -0.719 53.173 54.000 -0.179 0.000 1.085 21 D CB 1.099 41.803 40.800 -0.160 0.000 1.350 21 D HN 0.199 nan 8.370 nan 0.000 0.575 22 L N 0.550 121.533 121.223 -0.400 0.000 2.367 22 L HA 0.366 4.706 4.340 0.000 0.000 0.275 22 L C -1.608 174.789 176.870 -0.788 0.000 1.129 22 L CA -1.071 53.315 54.840 -0.758 0.000 0.839 22 L CB 0.173 41.623 42.059 -1.016 0.000 1.133 22 L HN 0.186 nan 8.230 nan 0.000 0.453 23 P HA -0.059 nan 4.420 nan 0.000 0.221 23 P C -0.458 176.501 177.300 -0.569 0.000 1.150 23 P CA 0.784 63.563 63.100 -0.535 0.000 0.800 23 P CB -0.077 31.475 31.700 -0.247 0.000 0.787 24 W N -0.428 120.472 121.300 -0.667 0.000 2.578 24 W HA 0.688 5.348 4.660 0.000 0.000 0.364 24 W C -2.638 173.624 176.519 -0.428 0.000 1.144 24 W CA -3.024 53.742 57.345 -0.966 0.000 1.242 24 W CB -1.326 27.386 29.460 -1.247 0.000 1.382 24 W HN -0.337 nan 8.180 nan 0.000 0.625 25 P HA 0.200 nan 4.420 nan 0.000 0.272 25 P C -2.362 174.976 177.300 0.064 0.000 1.240 25 P CA -1.212 61.883 63.100 -0.009 0.000 0.791 25 P CB -0.177 31.551 31.700 0.047 0.000 0.978 26 P HA 0.202 nan 4.420 nan 0.000 0.276 26 P C -0.771 176.619 177.300 0.150 0.000 1.243 26 P CA 0.265 63.466 63.100 0.168 0.000 0.768 26 P CB 0.307 32.148 31.700 0.236 0.000 0.856 27 L N 4.129 125.406 121.223 0.091 0.000 2.264 27 L HA 0.379 4.720 4.340 0.000 0.000 0.287 27 L C 1.976 178.931 176.870 0.142 0.000 1.039 27 L CA -0.611 54.241 54.840 0.020 0.000 0.829 27 L CB 0.911 42.835 42.059 -0.224 0.000 1.211 27 L HN 0.450 nan 8.230 nan 0.000 0.427 28 R N 2.145 122.759 120.500 0.189 0.000 2.115 28 R HA -0.206 4.135 4.340 0.000 0.000 0.239 28 R C 1.508 177.952 176.300 0.239 0.000 1.133 28 R CA 2.267 58.500 56.100 0.222 0.000 0.935 28 R CB 0.144 30.532 30.300 0.146 0.000 0.853 28 R HN 0.700 nan 8.270 nan 0.000 0.433 29 N N 0.338 119.163 118.700 0.207 0.000 2.396 29 N HA -0.142 4.598 4.740 0.000 0.000 0.180 29 N C 1.503 177.194 175.510 0.302 0.000 1.028 29 N CA 0.689 53.887 53.050 0.247 0.000 0.893 29 N CB -0.192 38.446 38.487 0.250 0.000 0.967 29 N HN 0.310 nan 8.380 nan 0.000 0.440 30 E N 0.113 120.418 120.200 0.174 0.000 2.158 30 E HA -0.004 4.346 4.350 0.000 0.000 0.191 30 E C 1.260 177.997 176.600 0.228 0.000 0.982 30 E CA 0.284 56.763 56.400 0.130 0.000 0.823 30 E CB -0.068 29.414 29.700 -0.364 0.000 0.766 30 E HN 0.164 nan 8.360 nan 0.000 0.468 31 F N 1.094 121.141 119.950 0.162 0.000 2.146 31 F HA -0.073 4.455 4.527 0.000 0.000 0.298 31 F C 2.642 178.557 175.800 0.192 0.000 1.096 31 F CA 1.032 59.121 58.000 0.148 0.000 1.275 31 F CB -0.378 38.657 39.000 0.058 0.000 1.008 31 F HN -0.011 nan 8.300 nan 0.000 0.480 32 R N -0.656 120.066 120.500 0.371 0.000 2.082 32 R HA -0.256 4.084 4.340 0.000 0.000 0.234 32 R C 2.243 178.665 176.300 0.202 0.000 1.136 32 R CA 2.051 58.291 56.100 0.234 0.000 0.935 32 R CB -1.254 29.170 30.300 0.207 0.000 0.842 32 R HN 0.382 nan 8.270 nan 0.000 0.430 33 Y N -0.140 120.221 120.300 0.100 0.000 2.114 33 Y HA -0.321 4.229 4.550 0.000 0.000 0.282 33 Y C 1.961 177.816 175.900 -0.075 0.000 1.165 33 Y CA 2.155 60.228 58.100 -0.044 0.000 1.148 33 Y CB -0.560 37.842 38.460 -0.097 0.000 0.972 33 Y HN 0.206 nan 8.280 nan 0.000 0.504 34 F N 1.304 121.237 119.950 -0.028 0.000 2.126 34 F HA -0.308 4.219 4.527 0.000 0.000 0.299 34 F C 2.630 178.253 175.800 -0.294 0.000 1.096 34 F CA 2.348 60.228 58.000 -0.200 0.000 1.255 34 F CB -0.784 38.251 39.000 0.058 0.000 0.997 34 F HN 0.275 nan 8.300 nan 0.000 0.479 35 Q N 0.624 120.433 119.800 0.014 0.000 2.061 35 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 35 Q C 2.568 178.398 176.000 -0.283 0.000 0.984 35 Q CA 1.899 57.657 55.803 -0.075 0.000 0.846 35 Q CB -0.428 28.371 28.738 0.101 0.000 0.902 35 Q HN 0.521 nan 8.270 nan 0.000 0.421 36 R N -0.495 119.845 120.500 -0.265 0.000 2.075 36 R HA -0.142 4.199 4.340 0.000 0.000 0.230 36 R C 2.385 178.417 176.300 -0.447 0.000 1.140 36 R CA 1.930 57.863 56.100 -0.279 0.000 0.928 36 R CB -0.163 30.019 30.300 -0.197 0.000 0.834 36 R HN 0.344 nan 8.270 nan 0.000 0.429 37 M N 0.474 119.647 119.600 -0.711 0.000 2.149 37 M HA -0.125 4.355 4.480 0.000 0.000 0.261 37 M C 2.378 178.006 176.300 -1.120 0.000 1.064 37 M CA 2.226 56.993 55.300 -0.888 0.000 1.102 37 M CB -1.372 30.437 32.600 -1.319 0.000 1.369 37 M HN 0.349 nan 8.290 nan 0.000 0.408 38 T N -2.988 110.763 114.554 -1.338 0.000 3.023 38 T HA -0.018 4.332 4.350 0.000 0.000 0.266 38 T C 1.637 175.960 174.700 -0.628 0.000 1.093 38 T CA 1.564 62.824 62.100 -1.399 0.000 1.129 38 T CB -0.520 67.496 68.868 -1.419 0.000 0.899 38 T HN 0.324 nan 8.240 nan 0.000 0.491 39 T N 1.773 116.060 114.554 -0.446 0.000 2.976 39 T HA 0.081 4.431 4.350 0.000 0.000 0.257 39 T C 0.870 175.490 174.700 -0.132 0.000 1.051 39 T CA 0.627 62.593 62.100 -0.223 0.000 1.141 39 T CB -0.444 68.328 68.868 -0.159 0.000 0.881 39 T HN 0.413 nan 8.240 nan 0.000 0.461 40 T N 3.553 118.021 114.554 -0.143 0.000 2.761 40 T HA 0.287 4.637 4.350 0.000 0.000 0.287 40 T C 0.151 174.850 174.700 -0.001 0.000 0.931 40 T CA -0.165 61.895 62.100 -0.066 0.000 1.164 40 T CB 0.325 69.145 68.868 -0.080 0.000 0.876 40 T HN 0.247 nan 8.240 nan 0.000 0.534 41 S N 2.427 118.131 115.700 0.008 0.000 2.541 41 S HA 0.314 4.784 4.470 0.000 0.000 0.283 41 S C 1.459 176.072 174.600 0.023 0.000 1.196 41 S CA -0.687 57.530 58.200 0.029 0.000 1.062 41 S CB 0.964 64.176 63.200 0.020 0.000 1.009 41 S HN 0.638 nan 8.310 nan 0.000 0.502 42 S N 3.129 118.848 115.700 0.031 0.000 2.436 42 S HA 0.088 4.558 4.470 0.000 0.000 0.228 42 S C 0.465 175.075 174.600 0.017 0.000 1.014 42 S CA 0.108 58.323 58.200 0.025 0.000 0.950 42 S CB -0.366 62.852 63.200 0.031 0.000 0.784 42 S HN 0.575 nan 8.310 nan 0.000 0.504 43 V N 3.489 123.412 119.914 0.016 0.000 2.417 43 V HA 0.338 4.458 4.120 0.000 0.000 0.291 43 V C -0.268 175.831 176.094 0.008 0.000 1.024 43 V CA -1.206 61.101 62.300 0.011 0.000 0.861 43 V CB 1.359 33.189 31.823 0.011 0.000 0.985 43 V HN 0.442 nan 8.190 nan 0.000 0.436 44 E N 3.094 123.298 120.200 0.006 0.000 2.338 44 E HA 0.559 4.909 4.350 0.000 0.000 0.272 44 E C 1.006 177.609 176.600 0.004 0.000 1.029 44 E CA 0.098 56.500 56.400 0.004 0.000 0.872 44 E CB 0.751 30.452 29.700 0.003 0.000 1.015 44 E HN 1.037 nan 8.360 nan 0.000 0.417 45 G N 2.462 111.264 108.800 0.003 0.000 2.176 45 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 45 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 45 G C -0.119 174.783 174.900 0.003 0.000 0.986 45 G CA -0.009 45.093 45.100 0.003 0.000 0.643 45 G HN 0.446 nan 8.290 nan 0.000 0.522 46 K N 0.235 120.638 120.400 0.004 0.000 2.371 46 K HA 0.593 4.913 4.320 0.000 0.000 0.251 46 K C -0.113 176.491 176.600 0.007 0.000 0.934 46 K CA -0.647 55.643 56.287 0.006 0.000 0.798 46 K CB 1.703 34.208 32.500 0.008 0.000 1.204 46 K HN 0.327 nan 8.250 nan 0.000 0.427 47 Q N 1.095 120.899 119.800 0.006 0.000 2.359 47 Q HA 0.365 4.705 4.340 0.000 0.000 0.275 47 Q C -0.714 175.302 176.000 0.028 0.000 1.082 47 Q CA -1.269 54.539 55.803 0.009 0.000 0.849 47 Q CB 1.300 30.035 28.738 -0.005 0.000 1.377 47 Q HN 0.352 nan 8.270 nan 0.000 0.452 48 N N 0.924 119.652 118.700 0.047 0.000 2.530 48 N HA 0.308 5.048 4.740 0.000 0.000 0.277 48 N C -1.229 174.338 175.510 0.096 0.000 1.168 48 N CA -0.407 52.705 53.050 0.104 0.000 0.979 48 N CB 0.693 39.275 38.487 0.159 0.000 1.141 48 N HN 0.390 nan 8.380 nan 0.000 0.459 49 L N 2.397 123.685 121.223 0.109 0.000 2.282 49 L HA 0.522 4.862 4.340 0.000 0.000 0.288 49 L C -0.654 176.310 176.870 0.157 0.000 1.033 49 L CA -0.848 54.051 54.840 0.098 0.000 0.807 49 L CB 1.133 43.211 42.059 0.032 0.000 1.209 49 L HN 0.329 nan 8.230 nan 0.000 0.423 50 V N 4.120 124.134 119.914 0.167 0.000 2.435 50 V HA 0.647 4.768 4.120 0.000 0.000 0.290 50 V C -0.262 175.934 176.094 0.169 0.000 1.030 50 V CA -0.515 61.904 62.300 0.197 0.000 0.881 50 V CB 1.341 33.279 31.823 0.191 0.000 0.983 50 V HN 0.722 nan 8.190 nan 0.000 0.445 51 I N 6.912 127.574 120.570 0.152 0.000 2.474 51 I HA 0.697 4.868 4.170 0.000 0.000 0.294 51 I C -0.001 176.174 176.117 0.096 0.000 1.005 51 I CA -0.583 60.776 61.300 0.098 0.000 1.113 51 I CB 1.898 39.927 38.000 0.049 0.000 1.289 51 I HN 0.914 nan 8.210 nan 0.000 0.436 52 M N 3.889 123.533 119.600 0.074 0.000 2.578 52 M HA 0.706 5.186 4.480 0.000 0.000 0.276 52 M C -0.684 175.631 176.300 0.025 0.000 1.245 52 M CA -0.713 54.619 55.300 0.053 0.000 0.871 52 M CB 1.891 34.565 32.600 0.125 0.000 1.722 52 M HN 0.469 nan 8.290 nan 0.000 0.473 53 G N 0.875 109.678 108.800 0.004 0.000 2.537 53 G HA2 0.289 4.250 3.960 0.000 0.000 0.273 53 G HA3 0.289 4.250 3.960 0.000 0.000 0.273 53 G C 0.206 175.131 174.900 0.043 0.000 1.189 53 G CA -0.317 44.788 45.100 0.008 0.000 0.881 53 G HN 1.081 nan 8.290 nan 0.000 0.535 54 K N 0.150 120.576 120.400 0.043 0.000 2.020 54 K HA -0.164 4.156 4.320 0.000 0.000 0.212 54 K C 2.212 178.926 176.600 0.189 0.000 1.050 54 K CA 1.803 58.138 56.287 0.080 0.000 0.929 54 K CB -0.156 32.419 32.500 0.124 0.000 0.714 54 K HN 0.427 nan 8.250 nan 0.000 0.443 55 K N -0.299 120.207 120.400 0.175 0.000 2.152 55 K HA -0.118 4.202 4.320 0.000 0.000 0.206 55 K C 1.879 178.562 176.600 0.139 0.000 1.048 55 K CA 1.874 58.270 56.287 0.182 0.000 0.933 55 K CB -0.048 32.517 32.500 0.107 0.000 0.721 55 K HN 0.338 nan 8.250 nan 0.000 0.447 56 T N 0.380 114.993 114.554 0.097 0.000 2.812 56 T HA -0.158 4.192 4.350 0.000 0.000 0.264 56 T C 1.205 175.942 174.700 0.061 0.000 1.042 56 T CA 0.868 63.005 62.100 0.062 0.000 1.140 56 T CB -0.287 68.609 68.868 0.045 0.000 0.870 56 T HN 0.464 nan 8.240 nan 0.000 0.445 57 W N 1.518 122.737 121.300 -0.135 0.000 2.315 57 W HA -0.232 4.429 4.660 0.001 0.000 0.323 57 W C 1.339 177.714 176.519 -0.240 0.000 1.233 57 W CA 1.188 58.379 57.345 -0.257 0.000 1.267 57 W CB -0.578 28.586 29.460 -0.494 0.000 1.160 57 W HN 0.248 nan 8.180 nan 0.000 0.474 58 F N 0.984 120.958 119.950 0.041 0.000 2.604 58 F HA -0.100 4.428 4.527 0.000 0.000 0.298 58 F C 2.797 178.519 175.800 -0.130 0.000 1.131 58 F CA 1.479 59.433 58.000 -0.077 0.000 1.457 58 F CB -1.171 37.864 39.000 0.058 0.000 1.095 58 F HN -0.184 nan 8.300 nan 0.000 0.574 59 S N -0.364 115.346 115.700 0.016 0.000 2.527 59 S HA 0.133 4.603 4.470 0.000 0.000 0.222 59 S C 0.796 175.326 174.600 -0.118 0.000 0.985 59 S CA 0.046 58.224 58.200 -0.037 0.000 0.921 59 S CB -0.368 62.810 63.200 -0.036 0.000 0.772 59 S HN 0.110 nan 8.310 nan 0.000 0.529 60 I N 2.574 123.020 120.570 -0.207 0.000 2.396 60 I HA 0.311 4.481 4.170 0.000 0.000 0.292 60 I C -2.396 173.567 176.117 -0.257 0.000 0.999 60 I CA -2.774 58.371 61.300 -0.259 0.000 1.310 60 I CB 1.273 39.052 38.000 -0.368 0.000 1.404 60 I HN -0.026 nan 8.210 nan 0.000 0.496 61 P HA -0.060 nan 4.420 nan 0.000 0.260 61 P C 0.611 177.793 177.300 -0.197 0.000 1.185 61 P CA 0.303 63.295 63.100 -0.181 0.000 0.763 61 P CB 0.383 31.976 31.700 -0.178 0.000 0.776 62 E N 3.755 123.859 120.200 -0.160 0.000 2.279 62 E HA -0.331 4.019 4.350 0.000 0.000 0.205 62 E C 1.470 177.987 176.600 -0.138 0.000 1.028 62 E CA 1.755 58.068 56.400 -0.145 0.000 0.830 62 E CB 0.126 29.783 29.700 -0.071 0.000 0.736 62 E HN 0.492 nan 8.360 nan 0.000 0.478 63 K N -0.643 119.681 120.400 -0.127 0.000 2.365 63 K HA -0.006 4.315 4.320 0.000 0.000 0.197 63 K C 1.152 177.679 176.600 -0.122 0.000 1.042 63 K CA 1.086 57.310 56.287 -0.106 0.000 0.987 63 K CB 0.279 32.723 32.500 -0.094 0.000 0.779 63 K HN -0.055 nan 8.250 nan 0.000 0.484 64 N N 0.639 119.239 118.700 -0.166 0.000 2.236 64 N HA 0.091 4.831 4.740 0.000 0.000 0.196 64 N C -0.697 174.698 175.510 -0.192 0.000 1.114 64 N CA 0.035 52.985 53.050 -0.166 0.000 0.859 64 N CB 0.619 38.987 38.487 -0.198 0.000 0.982 64 N HN 0.114 nan 8.380 nan 0.000 0.493 65 R N 1.373 121.725 120.500 -0.248 0.000 2.338 65 R HA 0.364 4.704 4.340 0.000 0.000 0.317 65 R C -2.186 174.030 176.300 -0.140 0.000 0.968 65 R CA -1.365 54.518 56.100 -0.362 0.000 0.849 65 R CB 1.431 31.298 30.300 -0.722 0.000 1.128 65 R HN 0.049 nan 8.270 nan 0.000 0.448 66 P HA 0.123 nan 4.420 nan 0.000 0.278 66 P C -0.653 176.670 177.300 0.039 0.000 1.258 66 P CA -0.522 62.614 63.100 0.059 0.000 0.811 66 P CB 0.827 32.638 31.700 0.186 0.000 1.063 67 L N 1.239 122.509 121.223 0.078 0.000 2.562 67 L HA 0.087 4.427 4.340 0.000 0.000 0.271 67 L C 1.250 178.179 176.870 0.100 0.000 1.167 67 L CA 0.166 55.051 54.840 0.076 0.000 0.917 67 L CB -0.610 41.523 42.059 0.123 0.000 1.187 67 L HN 0.265 nan 8.230 nan 0.000 0.482 68 K N 2.679 123.113 120.400 0.057 0.000 2.448 68 K HA 0.166 4.486 4.320 0.000 0.000 0.278 68 K C 1.117 177.738 176.600 0.035 0.000 1.009 68 K CA 0.766 57.083 56.287 0.050 0.000 0.995 68 K CB 0.528 33.039 32.500 0.018 0.000 0.917 68 K HN 0.886 nan 8.250 nan 0.000 0.481 69 G N 2.577 111.400 108.800 0.038 0.000 2.148 69 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 69 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 69 G C -0.171 174.735 174.900 0.010 0.000 0.981 69 G CA 0.199 45.306 45.100 0.012 0.000 0.670 69 G HN 0.588 nan 8.290 nan 0.000 0.528 70 R N -1.185 119.340 120.500 0.042 0.000 2.808 70 R HA 0.696 5.036 4.340 0.000 0.000 0.272 70 R C -0.164 176.169 176.300 0.055 0.000 0.995 70 R CA -1.030 55.096 56.100 0.044 0.000 0.917 70 R CB 1.446 31.782 30.300 0.060 0.000 1.217 70 R HN 0.157 nan 8.270 nan 0.000 0.471 71 I N 1.450 122.034 120.570 0.023 0.000 2.428 71 I HA 0.166 4.336 4.170 0.000 0.000 0.289 71 I C -0.009 176.271 176.117 0.272 0.000 1.019 71 I CA -0.148 61.138 61.300 -0.023 0.000 1.351 71 I CB 0.787 38.785 38.000 -0.004 0.000 1.412 71 I HN 0.309 nan 8.210 nan 0.000 0.513 72 N N 7.374 126.440 118.700 0.608 0.000 2.425 72 N HA 0.436 5.176 4.740 0.000 0.000 0.268 72 N C -1.207 174.477 175.510 0.291 0.000 0.991 72 N CA -0.478 52.824 53.050 0.419 0.000 0.931 72 N CB 2.271 41.020 38.487 0.438 0.000 1.130 72 N HN 0.425 nan 8.380 nan 0.000 0.493 73 L N 3.220 124.558 121.223 0.192 0.000 2.356 73 L HA 0.496 4.836 4.340 0.000 0.000 0.277 73 L C -1.100 175.777 176.870 0.013 0.000 0.996 73 L CA -0.717 54.198 54.840 0.125 0.000 0.822 73 L CB 1.525 43.654 42.059 0.117 0.000 1.256 73 L HN 0.118 nan 8.230 nan 0.000 0.413 74 V N 5.988 125.844 119.914 -0.098 0.000 2.472 74 V HA 0.380 4.500 4.120 0.000 0.000 0.290 74 V C 0.060 176.097 176.094 -0.095 0.000 1.037 74 V CA -0.526 61.671 62.300 -0.171 0.000 0.908 74 V CB 1.764 33.317 31.823 -0.450 0.000 0.985 74 V HN 0.602 nan 8.190 nan 0.000 0.454 75 L N 3.997 125.182 121.223 -0.063 0.000 2.265 75 L HA 0.608 4.948 4.340 0.000 0.000 0.289 75 L C -0.040 176.810 176.870 -0.033 0.000 1.033 75 L CA 0.169 54.987 54.840 -0.038 0.000 0.814 75 L CB 1.573 43.619 42.059 -0.022 0.000 1.203 75 L HN 0.729 nan 8.230 nan 0.000 0.423 76 S N 2.284 117.967 115.700 -0.027 0.000 2.614 76 S HA 0.413 4.883 4.470 0.000 0.000 0.275 76 S C 0.438 175.037 174.600 -0.002 0.000 1.161 76 S CA -0.733 57.461 58.200 -0.009 0.000 0.969 76 S CB 1.397 64.592 63.200 -0.009 0.000 1.059 76 S HN 0.700 nan 8.310 nan 0.000 0.482 77 R N 2.484 122.989 120.500 0.008 0.000 2.090 77 R HA 0.114 4.454 4.340 0.000 0.000 0.228 77 R C 1.787 178.093 176.300 0.010 0.000 1.110 77 R CA 1.003 57.108 56.100 0.009 0.000 0.973 77 R CB -0.115 30.193 30.300 0.013 0.000 0.869 77 R HN 0.557 nan 8.270 nan 0.000 0.440 78 E N 1.321 121.530 120.200 0.015 0.000 1.999 78 E HA -0.033 4.317 4.350 0.000 0.000 0.198 78 E C 0.610 177.218 176.600 0.014 0.000 0.960 78 E CA 0.051 56.462 56.400 0.018 0.000 0.870 78 E CB -0.487 29.230 29.700 0.028 0.000 0.827 78 E HN 0.107 nan 8.360 nan 0.000 0.511 79 L N 2.366 123.602 121.223 0.020 0.000 4.459 79 L HA -0.244 4.096 4.340 0.000 0.000 0.554 79 L C 1.685 178.557 176.870 0.004 0.000 1.098 79 L CA 0.250 55.100 54.840 0.016 0.000 0.521 79 L CB -0.133 41.928 42.059 0.004 0.000 0.599 79 L HN 0.276 nan 8.230 nan 0.000 1.090 80 K N 4.394 124.797 120.400 0.005 0.000 1.992 80 K HA -0.032 4.288 4.320 0.000 0.000 0.210 80 K C 0.610 177.205 176.600 -0.009 0.000 1.036 80 K CA 1.738 58.025 56.287 0.000 0.000 0.946 80 K CB 0.161 32.663 32.500 0.003 0.000 0.742 80 K HN 0.800 nan 8.250 nan 0.000 0.442 81 E N 1.093 121.285 120.200 -0.014 0.000 2.316 81 E HA 0.454 4.804 4.350 0.000 0.000 0.258 81 E C -2.490 174.076 176.600 -0.056 0.000 0.952 81 E CA -2.415 53.967 56.400 -0.031 0.000 0.818 81 E CB 1.098 30.780 29.700 -0.031 0.000 1.260 81 E HN 0.021 nan 8.360 nan 0.000 0.416 82 P HA 0.198 nan 4.420 nan 0.000 0.276 82 P C -2.388 174.813 177.300 -0.166 0.000 1.230 82 P CA -1.146 61.850 63.100 -0.172 0.000 0.776 82 P CB -0.114 31.473 31.700 -0.188 0.000 0.888 83 P HA 0.053 nan 4.420 nan 0.000 0.267 83 P C 0.014 177.281 177.300 -0.055 0.000 1.201 83 P CA 0.081 63.113 63.100 -0.114 0.000 0.775 83 P CB 0.251 31.773 31.700 -0.296 0.000 0.854 84 Q N 0.817 120.680 119.800 0.105 0.000 2.263 84 Q HA 0.266 4.606 4.340 0.000 0.000 0.289 84 Q C 1.310 177.419 176.000 0.182 0.000 1.061 84 Q CA 1.773 57.636 55.803 0.100 0.000 0.927 84 Q CB -0.544 28.255 28.738 0.101 0.000 1.154 84 Q HN 0.788 nan 8.270 nan 0.000 0.378 85 G N 2.056 110.898 108.800 0.070 0.000 2.258 85 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 85 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 85 G C 0.228 175.078 174.900 -0.083 0.000 1.006 85 G CA -0.145 45.002 45.100 0.078 0.000 0.620 85 G HN 1.014 nan 8.290 nan 0.000 0.511 86 A N -0.269 122.376 122.820 -0.291 0.000 2.406 86 A HA 0.618 4.938 4.320 0.000 0.000 0.243 86 A C 0.874 178.200 177.584 -0.430 0.000 1.082 86 A CA 1.290 53.010 52.037 -0.528 0.000 0.786 86 A CB 0.156 18.670 19.000 -0.810 0.000 1.029 86 A HN 0.629 nan 8.150 nan 0.000 0.495 87 H N -0.206 118.773 119.070 -0.152 0.000 2.451 87 H HA 0.333 4.889 4.556 0.000 0.000 0.294 87 H C -0.495 174.499 175.328 -0.556 0.000 1.028 87 H CA 1.188 57.076 56.048 -0.267 0.000 1.349 87 H CB 0.205 29.884 29.762 -0.138 0.000 1.444 87 H HN 0.554 nan 8.280 nan 0.000 0.538 88 F N -0.364 119.588 119.950 0.003 0.000 2.629 88 F HA 0.427 4.955 4.527 0.000 0.000 0.316 88 F C -1.218 174.515 175.800 -0.112 0.000 1.081 88 F CA -1.305 56.672 58.000 -0.038 0.000 0.954 88 F CB 2.462 41.457 39.000 -0.009 0.000 1.337 88 F HN -0.172 nan 8.300 nan 0.000 0.474 89 L N 1.059 122.351 121.223 0.116 0.000 2.436 89 L HA 0.784 5.124 4.340 0.000 0.000 0.268 89 L C -1.198 175.695 176.870 0.039 0.000 0.974 89 L CA 0.121 54.962 54.840 0.002 0.000 0.826 89 L CB 2.067 44.090 42.059 -0.061 0.000 1.291 89 L HN 0.521 nan 8.230 nan 0.000 0.406 90 S N 3.085 118.788 115.700 0.006 0.000 2.599 90 S HA 0.615 5.085 4.470 0.000 0.000 0.287 90 S C 0.298 174.892 174.600 -0.010 0.000 1.105 90 S CA -0.844 57.356 58.200 0.000 0.000 0.899 90 S CB 2.150 65.343 63.200 -0.012 0.000 1.100 90 S HN 0.601 nan 8.310 nan 0.000 0.482 91 R N 1.169 121.666 120.500 -0.005 0.000 2.100 91 R HA 0.199 4.540 4.340 0.000 0.000 0.220 91 R C 0.944 177.243 176.300 -0.002 0.000 1.091 91 R CA 0.619 56.717 56.100 -0.003 0.000 0.986 91 R CB -0.739 29.562 30.300 0.002 0.000 0.888 91 R HN 0.770 nan 8.270 nan 0.000 0.444 92 S N -1.341 114.357 115.700 -0.004 0.000 2.661 92 S HA 0.293 4.763 4.470 0.000 0.000 0.285 92 S C 0.618 175.210 174.600 -0.014 0.000 1.138 92 S CA -0.874 57.325 58.200 -0.002 0.000 0.855 92 S CB 1.351 64.555 63.200 0.008 0.000 1.136 92 S HN -0.023 nan 8.310 nan 0.000 0.484 93 L N 0.968 122.182 121.223 -0.014 0.000 2.056 93 L HA 0.035 4.375 4.340 0.000 0.000 0.207 93 L C 1.824 178.660 176.870 -0.055 0.000 1.078 93 L CA 2.066 56.881 54.840 -0.042 0.000 0.749 93 L CB -1.149 40.887 42.059 -0.039 0.000 0.901 93 L HN 0.845 nan 8.230 nan 0.000 0.433 94 D N -0.351 120.040 120.400 -0.014 0.000 2.149 94 D HA -0.205 4.435 4.640 0.000 0.000 0.198 94 D C 1.514 177.812 176.300 -0.004 0.000 0.990 94 D CA 1.623 55.633 54.000 0.017 0.000 0.839 94 D CB 0.020 40.867 40.800 0.077 0.000 0.948 94 D HN 0.467 nan 8.370 nan 0.000 0.460 95 D N 0.590 120.983 120.400 -0.011 0.000 2.117 95 D HA -0.076 4.564 4.640 0.000 0.000 0.198 95 D C 2.082 178.354 176.300 -0.046 0.000 0.982 95 D CA 0.911 54.899 54.000 -0.019 0.000 0.828 95 D CB -0.204 40.590 40.800 -0.010 0.000 0.967 95 D HN 0.104 nan 8.370 nan 0.000 0.464 96 A N 0.683 123.468 122.820 -0.058 0.000 1.873 96 A HA -0.100 4.220 4.320 0.000 0.000 0.215 96 A C 2.406 179.923 177.584 -0.111 0.000 1.186 96 A CA 0.862 52.843 52.037 -0.094 0.000 0.616 96 A CB -0.757 18.197 19.000 -0.077 0.000 0.823 96 A HN 0.204 nan 8.150 nan 0.000 0.442 97 L N -0.770 120.396 121.223 -0.095 0.000 2.012 97 L HA -0.212 4.128 4.340 0.000 0.000 0.210 97 L C 2.596 179.425 176.870 -0.067 0.000 1.073 97 L CA 1.501 56.286 54.840 -0.092 0.000 0.748 97 L CB -0.652 41.339 42.059 -0.113 0.000 0.891 97 L HN 0.223 nan 8.230 nan 0.000 0.431 98 K N 0.350 120.721 120.400 -0.047 0.000 2.063 98 K HA -0.188 4.132 4.320 0.000 0.000 0.208 98 K C 2.100 178.661 176.600 -0.065 0.000 1.048 98 K CA 1.290 57.554 56.287 -0.037 0.000 0.928 98 K CB -0.697 31.792 32.500 -0.020 0.000 0.713 98 K HN 0.132 nan 8.250 nan 0.000 0.442 99 L N 1.442 122.605 121.223 -0.100 0.000 2.129 99 L HA -0.174 4.166 4.340 0.000 0.000 0.212 99 L C 1.938 178.704 176.870 -0.174 0.000 1.087 99 L CA 1.894 56.641 54.840 -0.154 0.000 0.757 99 L CB -0.867 41.050 42.059 -0.237 0.000 0.896 99 L HN 0.112 nan 8.230 nan 0.000 0.434 100 T N -0.124 114.336 114.554 -0.157 0.000 2.962 100 T HA -0.107 4.243 4.350 0.000 0.000 0.270 100 T C 1.348 175.998 174.700 -0.083 0.000 1.088 100 T CA 1.460 63.480 62.100 -0.134 0.000 1.127 100 T CB -0.213 68.586 68.868 -0.115 0.000 0.883 100 T HN 0.634 nan 8.240 nan 0.000 0.493 101 E N 0.669 120.833 120.200 -0.061 0.000 2.479 101 E HA 0.089 4.440 4.350 0.000 0.000 0.193 101 E C 0.294 176.876 176.600 -0.030 0.000 1.049 101 E CA -0.062 56.317 56.400 -0.035 0.000 0.870 101 E CB 0.143 29.830 29.700 -0.021 0.000 0.944 101 E HN 0.422 nan 8.360 nan 0.000 0.492 102 Q N 1.718 121.494 119.800 -0.041 0.000 2.289 102 Q HA 0.052 4.392 4.340 0.000 0.000 0.273 102 Q C -1.703 174.285 176.000 -0.020 0.000 1.029 102 Q CA -1.328 54.459 55.803 -0.027 0.000 0.896 102 Q CB 0.974 29.695 28.738 -0.029 0.000 1.182 102 Q HN -0.021 nan 8.270 nan 0.000 0.385 103 P HA -0.216 nan 4.420 nan 0.000 0.216 103 P C 1.067 178.367 177.300 0.000 0.000 1.153 103 P CA 1.264 64.362 63.100 -0.004 0.000 0.858 103 P CB 0.394 32.094 31.700 0.000 0.000 0.789 104 E N -0.902 119.302 120.200 0.007 0.000 2.150 104 E HA -0.136 4.214 4.350 0.000 0.000 0.193 104 E C 1.673 178.284 176.600 0.018 0.000 0.985 104 E CA 1.061 57.471 56.400 0.017 0.000 0.814 104 E CB -0.967 28.750 29.700 0.029 0.000 0.752 104 E HN 0.026 nan 8.360 nan 0.000 0.466 105 L N -0.120 121.104 121.223 0.001 0.000 2.127 105 L HA 0.229 4.569 4.340 0.000 0.000 0.203 105 L C 2.243 179.097 176.870 -0.026 0.000 1.080 105 L CA 1.435 56.264 54.840 -0.019 0.000 0.768 105 L CB -1.195 40.816 42.059 -0.080 0.000 0.924 105 L HN 0.186 nan 8.230 nan 0.000 0.444 106 A N 0.559 123.363 122.820 -0.026 0.000 1.948 106 A HA -0.259 4.061 4.320 0.000 0.000 0.220 106 A C 1.812 179.390 177.584 -0.011 0.000 1.177 106 A CA 2.073 54.097 52.037 -0.022 0.000 0.636 106 A CB -1.080 17.909 19.000 -0.019 0.000 0.815 106 A HN 0.748 nan 8.150 nan 0.000 0.449 107 N N -2.333 116.365 118.700 -0.004 0.000 2.314 107 N HA 0.057 4.797 4.740 0.000 0.000 0.200 107 N C 1.070 176.582 175.510 0.004 0.000 1.135 107 N CA 0.158 53.208 53.050 0.001 0.000 0.835 107 N CB 0.138 38.626 38.487 0.003 0.000 0.989 107 N HN 0.340 nan 8.380 nan 0.000 0.478 108 K N 0.500 120.902 120.400 0.004 0.000 2.391 108 K HA 0.196 4.516 4.320 0.000 0.000 0.197 108 K C -0.376 176.227 176.600 0.004 0.000 1.087 108 K CA 0.090 56.382 56.287 0.008 0.000 1.012 108 K CB 1.165 33.677 32.500 0.020 0.000 0.925 108 K HN 0.001 nan 8.250 nan 0.000 0.547 109 V N 1.639 121.552 119.914 -0.002 0.000 2.513 109 V HA 0.077 4.197 4.120 0.000 0.000 0.299 109 V C 0.358 176.452 176.094 0.000 0.000 1.035 109 V CA -0.425 61.873 62.300 -0.002 0.000 0.889 109 V CB 1.809 33.619 31.823 -0.021 0.000 0.988 109 V HN 0.115 nan 8.190 nan 0.000 0.440 110 D N 3.493 123.900 120.400 0.011 0.000 2.799 110 D HA 0.222 4.862 4.640 0.000 0.000 0.267 110 D C 0.551 176.854 176.300 0.004 0.000 1.468 110 D CA 0.745 54.753 54.000 0.013 0.000 1.077 110 D CB 0.317 41.132 40.800 0.024 0.000 1.065 110 D HN 0.436 nan 8.370 nan 0.000 0.359 111 M N 0.512 120.124 119.600 0.019 0.000 2.478 111 M HA 0.419 4.899 4.480 0.000 0.000 0.327 111 M C -0.838 175.430 176.300 -0.053 0.000 1.187 111 M CA -0.993 54.277 55.300 -0.051 0.000 1.022 111 M CB 2.789 35.354 32.600 -0.058 0.000 1.629 111 M HN -0.183 nan 8.290 nan 0.000 0.461 112 V N 1.515 121.323 119.914 -0.178 0.000 2.357 112 V HA 0.315 4.435 4.120 0.000 0.000 0.284 112 V C -1.405 174.538 176.094 -0.251 0.000 1.018 112 V CA -0.470 61.758 62.300 -0.120 0.000 0.841 112 V CB 0.684 32.452 31.823 -0.092 0.000 0.991 112 V HN 0.736 nan 8.190 nan 0.000 0.437 113 W N 4.879 126.170 121.300 -0.014 0.000 2.529 113 W HA 0.664 5.324 4.660 0.000 0.000 0.321 113 W C -0.175 176.376 176.519 0.053 0.000 1.047 113 W CA -0.543 56.804 57.345 0.004 0.000 1.216 113 W CB 1.307 30.727 29.460 -0.066 0.000 1.357 113 W HN 0.313 nan 8.180 nan 0.000 0.489 114 I N 4.652 125.422 120.570 0.332 0.000 2.321 114 I HA 0.080 4.250 4.170 0.000 0.000 0.291 114 I C 0.942 177.273 176.117 0.356 0.000 0.998 114 I CA -0.531 60.923 61.300 0.258 0.000 1.227 114 I CB 1.336 39.472 38.000 0.227 0.000 1.368 114 I HN 0.447 nan 8.210 nan 0.000 0.466 115 V N 2.983 123.039 119.914 0.237 0.000 3.542 115 V HA 0.619 4.739 4.120 0.000 0.000 0.296 115 V C 0.620 176.712 176.094 -0.004 0.000 1.364 115 V CA 0.383 62.854 62.300 0.286 0.000 1.118 115 V CB -0.505 31.561 31.823 0.405 0.000 0.972 115 V HN 1.036 nan 8.190 nan 0.000 0.430 116 G N -0.743 107.720 108.800 -0.561 0.000 2.462 116 G HA2 0.329 4.289 3.960 0.000 0.000 0.685 116 G HA3 0.329 4.289 3.960 0.000 0.000 0.685 116 G C 0.054 174.750 174.900 -0.339 0.000 1.295 116 G CA -0.278 44.283 45.100 -0.899 0.000 0.941 116 G HN 1.198 nan 8.290 nan 0.000 0.554 117 G N -1.006 107.669 108.800 -0.209 0.000 2.553 117 G HA2 0.586 4.546 3.960 0.000 0.000 0.278 117 G HA3 0.586 4.546 3.960 0.000 0.000 0.278 117 G C 1.699 176.555 174.900 -0.073 0.000 1.349 117 G CA 1.147 46.180 45.100 -0.111 0.000 1.037 117 G HN 2.096 nan 8.290 nan 0.000 0.508 118 S N -1.016 114.766 115.700 0.137 0.000 2.402 118 S HA -0.176 4.295 4.470 0.000 0.000 0.233 118 S C 2.348 177.014 174.600 0.110 0.000 1.030 118 S CA 1.837 60.172 58.200 0.226 0.000 1.003 118 S CB -0.476 62.842 63.200 0.196 0.000 0.813 118 S HN 0.387 nan 8.310 nan 0.000 0.477 119 S N 1.003 116.734 115.700 0.051 0.000 2.348 119 S HA -0.042 4.428 4.470 0.000 0.000 0.221 119 S C 1.961 176.575 174.600 0.023 0.000 1.033 119 S CA 1.318 59.537 58.200 0.033 0.000 1.010 119 S CB -0.617 62.595 63.200 0.020 0.000 0.891 119 S HN 0.459 nan 8.310 nan 0.000 0.442 120 V N 1.063 120.962 119.914 -0.025 0.000 2.255 120 V HA -0.210 3.910 4.120 0.000 0.000 0.247 120 V C 2.045 178.156 176.094 0.028 0.000 1.051 120 V CA 1.918 64.193 62.300 -0.042 0.000 1.018 120 V CB -1.046 30.714 31.823 -0.106 0.000 0.641 120 V HN 0.477 nan 8.190 nan 0.000 0.445 121 Y N 0.739 121.093 120.300 0.090 0.000 2.040 121 Y HA -0.328 4.222 4.550 0.000 0.000 0.275 121 Y C 2.573 178.475 175.900 0.004 0.000 1.171 121 Y CA 2.042 60.202 58.100 0.099 0.000 1.123 121 Y CB -0.903 37.652 38.460 0.157 0.000 0.963 121 Y HN 0.190 nan 8.280 nan 0.000 0.493 122 K N 0.251 120.720 120.400 0.115 0.000 2.020 122 K HA -0.280 4.040 4.320 0.000 0.000 0.212 122 K C 2.143 178.779 176.600 0.060 0.000 1.050 122 K CA 2.101 58.400 56.287 0.020 0.000 0.929 122 K CB -0.291 32.212 32.500 0.004 0.000 0.714 122 K HN 0.407 nan 8.250 nan 0.000 0.443 123 E N -0.613 119.631 120.200 0.073 0.000 2.077 123 E HA -0.175 4.176 4.350 0.000 0.000 0.193 123 E C 1.834 178.510 176.600 0.126 0.000 0.989 123 E CA 0.978 57.430 56.400 0.087 0.000 0.800 123 E CB -0.069 29.670 29.700 0.066 0.000 0.746 123 E HN 0.467 nan 8.360 nan 0.000 0.452 124 A N 0.437 123.331 122.820 0.122 0.000 1.969 124 A HA -0.157 4.164 4.320 0.000 0.000 0.218 124 A C 2.061 179.763 177.584 0.197 0.000 1.169 124 A CA 1.093 53.212 52.037 0.137 0.000 0.635 124 A CB -0.360 18.718 19.000 0.130 0.000 0.810 124 A HN 0.204 nan 8.150 nan 0.000 0.445 125 M N 0.387 120.098 119.600 0.185 0.000 2.159 125 M HA -0.150 4.330 4.480 0.000 0.000 0.263 125 M C 1.323 177.778 176.300 0.258 0.000 1.063 125 M CA 1.500 56.931 55.300 0.217 0.000 1.110 125 M CB -0.302 32.355 32.600 0.095 0.000 1.374 125 M HN 0.515 nan 8.290 nan 0.000 0.411 126 N N -1.577 117.231 118.700 0.180 0.000 2.424 126 N HA -0.063 4.677 4.740 0.000 0.000 0.178 126 N C 0.430 176.014 175.510 0.124 0.000 1.060 126 N CA 0.250 53.381 53.050 0.135 0.000 0.901 126 N CB -0.526 38.013 38.487 0.085 0.000 0.979 126 N HN 0.420 nan 8.380 nan 0.000 0.451 127 H N 2.957 122.069 119.070 0.071 0.000 3.064 127 H HA 0.050 4.606 4.556 0.000 0.000 0.329 127 H C -2.176 173.175 175.328 0.039 0.000 1.020 127 H CA -0.591 55.486 56.048 0.048 0.000 1.402 127 H CB 0.730 30.521 29.762 0.049 0.000 1.379 127 H HN 0.019 nan 8.280 nan 0.000 0.594 128 P HA 0.258 nan 4.420 nan 0.000 0.274 128 P C -0.133 177.170 177.300 0.006 0.000 1.231 128 P CA 0.249 63.289 63.100 -0.099 0.000 0.790 128 P CB 1.061 32.662 31.700 -0.166 0.000 0.951 129 G N 0.161 108.978 108.800 0.027 0.000 2.343 129 G HA2 -0.048 3.912 3.960 0.000 0.000 0.562 129 G HA3 -0.048 3.912 3.960 0.000 0.000 0.562 129 G C -1.519 173.444 174.900 0.105 0.000 1.269 129 G CA -0.815 44.330 45.100 0.075 0.000 1.011 129 G HN 0.696 nan 8.290 nan 0.000 0.498 130 H N -0.318 118.760 119.070 0.014 0.000 2.742 130 H HA 0.769 5.325 4.556 0.000 0.000 0.302 130 H C -0.256 175.091 175.328 0.032 0.000 1.069 130 H CA -0.002 56.051 56.048 0.009 0.000 1.446 130 H CB 0.645 30.415 29.762 0.013 0.000 1.462 130 H HN 0.606 nan 8.280 nan 0.000 0.499 131 L N 5.042 126.134 121.223 -0.219 0.000 2.455 131 L HA 0.425 4.765 4.340 0.000 0.000 0.264 131 L C -0.995 175.788 176.870 -0.145 0.000 0.968 131 L CA -0.553 54.196 54.840 -0.152 0.000 0.827 131 L CB 1.797 43.904 42.059 0.080 0.000 1.317 131 L HN 0.611 nan 8.230 nan 0.000 0.407 132 K N 4.505 124.822 120.400 -0.139 0.000 2.316 132 K HA 0.713 5.033 4.320 0.000 0.000 0.251 132 K C -1.579 174.988 176.600 -0.056 0.000 0.934 132 K CA -0.756 55.451 56.287 -0.134 0.000 0.802 132 K CB 2.481 34.797 32.500 -0.305 0.000 1.171 132 K HN 0.375 nan 8.250 nan 0.000 0.426 133 L N 2.457 123.624 121.223 -0.094 0.000 2.305 133 L HA 0.503 4.843 4.340 0.000 0.000 0.284 133 L C -0.837 175.930 176.870 -0.172 0.000 1.013 133 L CA -0.760 54.064 54.840 -0.028 0.000 0.819 133 L CB 0.401 42.427 42.059 -0.056 0.000 1.227 133 L HN 0.430 nan 8.230 nan 0.000 0.417 134 F N 3.106 123.142 119.950 0.144 0.000 2.313 134 F HA 0.430 4.957 4.527 0.000 0.000 0.369 134 F C 0.056 175.954 175.800 0.164 0.000 1.109 134 F CA -0.686 57.430 58.000 0.194 0.000 1.132 134 F CB 1.398 40.571 39.000 0.288 0.000 1.291 134 F HN 0.102 nan 8.300 nan 0.000 0.496 135 V N 2.502 122.557 119.914 0.235 0.000 2.370 135 V HA 0.377 4.497 4.120 0.000 0.000 0.283 135 V C 0.055 176.247 176.094 0.163 0.000 1.023 135 V CA -0.676 61.685 62.300 0.102 0.000 0.857 135 V CB 1.611 33.443 31.823 0.015 0.000 0.985 135 V HN 0.626 nan 8.190 nan 0.000 0.443 136 T N 5.843 120.461 114.554 0.106 0.000 2.733 136 T HA 0.391 4.741 4.350 0.000 0.000 0.294 136 T C 0.092 174.733 174.700 -0.099 0.000 0.956 136 T CA -0.615 61.511 62.100 0.045 0.000 0.987 136 T CB 0.421 69.315 68.868 0.044 0.000 0.920 136 T HN 0.401 nan 8.240 nan 0.000 0.470 137 R N 3.171 123.612 120.500 -0.098 0.000 2.205 137 R HA 0.298 4.639 4.340 0.000 0.000 0.342 137 R C -0.506 175.703 176.300 -0.152 0.000 1.058 137 R CA -0.852 55.183 56.100 -0.107 0.000 0.904 137 R CB 0.263 30.531 30.300 -0.054 0.000 1.089 137 R HN 0.426 nan 8.270 nan 0.000 0.471 138 I N 4.226 124.644 120.570 -0.253 0.000 2.436 138 I HA 0.073 4.243 4.170 0.000 0.000 0.289 138 I C 1.322 177.381 176.117 -0.098 0.000 1.083 138 I CA -0.425 60.709 61.300 -0.277 0.000 1.372 138 I CB 0.443 38.050 38.000 -0.655 0.000 1.408 138 I HN 0.427 nan 8.210 nan 0.000 0.516 139 M N 6.272 125.843 119.600 -0.049 0.000 3.484 139 M HA 0.158 4.638 4.480 0.000 0.000 0.196 139 M C 0.153 176.435 176.300 -0.030 0.000 1.359 139 M CA 0.508 55.787 55.300 -0.035 0.000 1.510 139 M CB -0.490 32.081 32.600 -0.048 0.000 1.284 139 M HN 0.564 nan 8.290 nan 0.000 0.463 140 Q N -0.672 119.114 119.800 -0.024 0.000 2.482 140 Q HA 0.286 4.627 4.340 0.000 0.000 0.286 140 Q C -1.651 174.231 176.000 -0.196 0.000 1.007 140 Q CA -0.841 54.868 55.803 -0.157 0.000 0.801 140 Q CB 2.263 30.828 28.738 -0.289 0.000 1.455 140 Q HN 0.107 nan 8.270 nan 0.000 0.398 141 D N 0.930 121.141 120.400 -0.314 0.000 2.210 141 D HA 0.500 5.140 4.640 0.000 0.000 0.249 141 D C -1.233 174.813 176.300 -0.424 0.000 1.062 141 D CA 0.465 54.360 54.000 -0.175 0.000 0.891 141 D CB 0.631 41.372 40.800 -0.099 0.000 1.186 141 D HN 0.242 nan 8.370 nan 0.000 0.432 142 F N 0.142 120.179 119.950 0.145 0.000 2.591 142 F HA 0.174 4.701 4.527 0.000 0.000 0.309 142 F C 0.586 176.466 175.800 0.132 0.000 1.098 142 F CA -0.970 57.121 58.000 0.152 0.000 0.937 142 F CB 1.517 40.660 39.000 0.238 0.000 1.250 142 F HN 0.105 nan 8.300 nan 0.000 0.447 143 E N 2.011 122.372 120.200 0.268 0.000 2.493 143 E HA 0.334 4.684 4.350 0.000 0.000 0.255 143 E C -0.919 175.754 176.600 0.122 0.000 0.999 143 E CA 0.416 56.919 56.400 0.171 0.000 0.934 143 E CB 0.547 30.318 29.700 0.119 0.000 0.940 143 E HN 0.631 nan 8.360 nan 0.000 0.473 144 S N 2.778 118.528 115.700 0.083 0.000 2.607 144 S HA 0.170 4.640 4.470 0.000 0.000 0.273 144 S C -0.414 174.024 174.600 -0.269 0.000 1.148 144 S CA -0.834 57.276 58.200 -0.151 0.000 0.833 144 S CB 1.454 64.461 63.200 -0.323 0.000 1.130 144 S HN 0.701 nan 8.310 nan 0.000 0.470 145 D N -0.527 119.641 120.400 -0.386 0.000 2.473 145 D HA 0.133 4.773 4.640 0.000 0.000 0.230 145 D C 0.158 176.212 176.300 -0.410 0.000 1.097 145 D CA 0.375 54.219 54.000 -0.260 0.000 0.861 145 D CB -0.055 40.693 40.800 -0.087 0.000 1.114 145 D HN 0.429 nan 8.370 nan 0.000 0.500 146 T N -0.172 114.033 114.554 -0.582 0.000 2.888 146 T HA 0.632 4.982 4.350 0.000 0.000 0.284 146 T C -0.785 173.558 174.700 -0.594 0.000 1.017 146 T CA -0.507 61.362 62.100 -0.386 0.000 1.022 146 T CB 1.348 70.145 68.868 -0.119 0.000 1.013 146 T HN -0.032 nan 8.240 nan 0.000 0.465 147 F N 0.760 120.784 119.950 0.124 0.000 2.588 147 F HA 0.548 5.075 4.527 0.000 0.000 0.310 147 F C -0.482 175.421 175.800 0.171 0.000 1.082 147 F CA -1.442 56.648 58.000 0.149 0.000 0.929 147 F CB 1.437 40.498 39.000 0.100 0.000 1.254 147 F HN 0.518 nan 8.300 nan 0.000 0.455 148 F N 4.653 124.757 119.950 0.257 0.000 2.443 148 F HA 0.510 5.037 4.527 0.000 0.000 0.353 148 F C -2.172 173.684 175.800 0.094 0.000 1.101 148 F CA -2.524 55.550 58.000 0.124 0.000 1.226 148 F CB 0.608 39.613 39.000 0.009 0.000 1.140 148 F HN 0.185 nan 8.300 nan 0.000 0.557 149 P HA 0.026 nan 4.420 nan 0.000 0.271 149 P C -1.143 175.918 177.300 -0.398 0.000 1.238 149 P CA 0.035 62.865 63.100 -0.451 0.000 0.794 149 P CB 0.427 31.820 31.700 -0.511 0.000 0.959 150 E N 0.513 120.596 120.200 -0.194 0.000 2.277 150 E HA 0.323 4.673 4.350 0.000 0.000 0.274 150 E C -0.004 176.513 176.600 -0.137 0.000 1.022 150 E CA -0.572 55.765 56.400 -0.106 0.000 0.853 150 E CB 0.233 29.901 29.700 -0.054 0.000 1.086 150 E HN 0.281 nan 8.360 nan 0.000 0.397 151 I N 1.723 122.210 120.570 -0.139 0.000 2.452 151 I HA -0.003 4.167 4.170 0.000 0.000 0.287 151 I C 0.660 176.751 176.117 -0.042 0.000 1.079 151 I CA -0.308 60.868 61.300 -0.206 0.000 1.387 151 I CB 0.317 38.076 38.000 -0.401 0.000 1.404 151 I HN 0.166 nan 8.210 nan 0.000 0.522 152 D N 6.969 127.415 120.400 0.077 0.000 2.342 152 D HA 0.018 4.658 4.640 0.000 0.000 0.260 152 D C 0.766 177.181 176.300 0.191 0.000 1.278 152 D CA -0.044 54.039 54.000 0.140 0.000 0.910 152 D CB 0.952 41.849 40.800 0.162 0.000 1.079 152 D HN 0.361 nan 8.370 nan 0.000 0.496 153 L N 3.403 124.698 121.223 0.120 0.000 2.551 153 L HA -0.002 4.338 4.340 0.000 0.000 0.228 153 L C 1.782 178.716 176.870 0.105 0.000 1.153 153 L CA 0.923 55.841 54.840 0.129 0.000 0.851 153 L CB -0.572 41.547 42.059 0.100 0.000 0.959 153 L HN 0.559 nan 8.230 nan 0.000 0.451 154 E N -0.523 119.729 120.200 0.086 0.000 2.442 154 E HA -0.093 4.257 4.350 0.000 0.000 0.195 154 E C 1.417 178.042 176.600 0.041 0.000 1.030 154 E CA 0.372 56.804 56.400 0.054 0.000 0.869 154 E CB 0.466 30.190 29.700 0.042 0.000 0.857 154 E HN 0.505 nan 8.360 nan 0.000 0.505 155 K N -1.369 119.069 120.400 0.064 0.000 2.424 155 K HA 0.108 4.428 4.320 0.000 0.000 0.200 155 K C 0.095 176.630 176.600 -0.108 0.000 1.279 155 K CA 0.014 56.284 56.287 -0.029 0.000 0.918 155 K CB 0.470 32.943 32.500 -0.046 0.000 1.287 155 K HN -0.083 nan 8.250 nan 0.000 0.502 156 Y N 1.783 122.122 120.300 0.064 0.000 2.403 156 Y HA 0.381 4.932 4.550 0.000 0.000 0.323 156 Y C -0.140 175.844 175.900 0.140 0.000 1.226 156 Y CA -0.527 57.636 58.100 0.104 0.000 1.235 156 Y CB 1.383 39.900 38.460 0.096 0.000 1.248 156 Y HN -0.235 nan 8.280 nan 0.000 0.489 157 K N 1.995 122.574 120.400 0.298 0.000 2.471 157 K HA 0.370 4.690 4.320 0.000 0.000 0.252 157 K C -1.467 175.219 176.600 0.144 0.000 0.938 157 K CA -0.488 55.914 56.287 0.192 0.000 0.796 157 K CB 1.263 33.823 32.500 0.100 0.000 1.161 157 K HN 0.623 nan 8.250 nan 0.000 0.425 158 L N 5.610 126.857 121.223 0.040 0.000 2.410 158 L HA 0.270 4.610 4.340 0.000 0.000 0.273 158 L C -0.813 175.964 176.870 -0.156 0.000 1.144 158 L CA -0.306 54.356 54.840 -0.297 0.000 0.863 158 L CB 0.288 42.162 42.059 -0.310 0.000 1.140 158 L HN 0.598 nan 8.230 nan 0.000 0.463 159 L N 7.550 128.670 121.223 -0.171 0.000 2.260 159 L HA 0.267 4.607 4.340 0.000 0.000 0.289 159 L C -1.502 175.340 176.870 -0.047 0.000 1.057 159 L CA -1.672 53.143 54.840 -0.042 0.000 0.811 159 L CB 0.949 43.026 42.059 0.031 0.000 1.184 159 L HN 0.506 nan 8.230 nan 0.000 0.429 160 P HA -0.035 nan 4.420 nan 0.000 0.239 160 P C -0.668 176.646 177.300 0.025 0.000 1.184 160 P CA 0.893 63.986 63.100 -0.012 0.000 0.760 160 P CB 0.308 32.004 31.700 -0.008 0.000 0.884 161 E N -2.584 117.654 120.200 0.064 0.000 2.388 161 E HA 0.527 4.877 4.350 0.000 0.000 0.280 161 E C -1.586 175.147 176.600 0.223 0.000 1.019 161 E CA -0.774 55.691 56.400 0.109 0.000 0.806 161 E CB 1.772 31.511 29.700 0.066 0.000 1.246 161 E HN -0.147 nan 8.360 nan 0.000 0.443 162 Y N 0.867 121.204 120.300 0.061 0.000 2.357 162 Y HA 0.200 4.750 4.550 0.000 0.000 0.319 162 Y C -2.704 173.262 175.900 0.111 0.000 1.225 162 Y CA -1.584 56.574 58.100 0.097 0.000 1.095 162 Y CB 1.717 40.249 38.460 0.122 0.000 1.302 162 Y HN 0.349 nan 8.280 nan 0.000 0.429 163 P HA 0.139 nan 4.420 nan 0.000 0.264 163 P C 0.762 178.170 177.300 0.180 0.000 1.183 163 P CA 2.103 65.192 63.100 -0.019 0.000 0.763 163 P CB 0.725 32.325 31.700 -0.167 0.000 0.807 164 G N 1.512 110.397 108.800 0.142 0.000 2.205 164 G HA2 -0.221 3.739 3.960 0.000 0.000 0.261 164 G HA3 -0.221 3.739 3.960 0.000 0.000 0.261 164 G C -0.056 174.957 174.900 0.188 0.000 0.980 164 G CA 0.104 45.293 45.100 0.148 0.000 0.632 164 G HN 0.567 nan 8.290 nan 0.000 0.533 165 V N 2.529 122.593 119.914 0.249 0.000 2.313 165 V HA 0.499 4.619 4.120 0.000 0.000 0.278 165 V C 0.958 177.157 176.094 0.174 0.000 1.017 165 V CA -0.813 61.626 62.300 0.232 0.000 0.823 165 V CB 1.431 33.464 31.823 0.349 0.000 1.010 165 V HN 0.347 nan 8.190 nan 0.000 0.443 166 L N 3.491 124.795 121.223 0.135 0.000 2.540 166 L HA 0.068 4.409 4.340 0.000 0.000 0.276 166 L C 1.540 178.511 176.870 0.169 0.000 1.212 166 L CA 0.362 55.290 54.840 0.147 0.000 0.893 166 L CB 0.864 43.031 42.059 0.180 0.000 1.138 166 L HN 0.706 nan 8.230 nan 0.000 0.491 167 S N 0.281 116.041 115.700 0.101 0.000 2.425 167 S HA -0.023 4.447 4.470 0.000 0.000 0.225 167 S C 0.456 175.065 174.600 0.015 0.000 1.024 167 S CA 0.137 58.375 58.200 0.062 0.000 0.951 167 S CB -0.023 63.202 63.200 0.041 0.000 0.796 167 S HN 0.644 nan 8.310 nan 0.000 0.498 168 D N 1.662 122.061 120.400 -0.002 0.000 2.362 168 D HA 0.161 4.801 4.640 0.000 0.000 0.242 168 D C -0.156 176.062 176.300 -0.137 0.000 1.132 168 D CA 0.029 53.995 54.000 -0.057 0.000 0.907 168 D CB 1.094 41.866 40.800 -0.047 0.000 1.195 168 D HN -0.076 nan 8.370 nan 0.000 0.429 169 V N 3.403 123.220 119.914 -0.162 0.000 2.485 169 V HA -0.071 4.049 4.120 0.000 0.000 0.287 169 V C 0.693 176.596 176.094 -0.320 0.000 1.022 169 V CA 0.215 62.366 62.300 -0.249 0.000 1.067 169 V CB 0.598 32.313 31.823 -0.179 0.000 0.967 169 V HN 0.339 nan 8.190 nan 0.000 0.479 170 Q N 3.947 123.404 119.800 -0.571 0.000 2.193 170 Q HA 0.613 4.953 4.340 0.000 0.000 0.246 170 Q C -0.356 175.262 176.000 -0.636 0.000 0.959 170 Q CA -0.439 54.946 55.803 -0.697 0.000 0.904 170 Q CB 2.403 30.377 28.738 -1.273 0.000 1.238 170 Q HN 0.807 nan 8.270 nan 0.000 0.469 171 E N 0.652 120.639 120.200 -0.355 0.000 2.321 171 E HA 0.332 4.682 4.350 0.000 0.000 0.278 171 E C -1.485 175.141 176.600 0.043 0.000 0.902 171 E CA -0.164 56.167 56.400 -0.115 0.000 0.758 171 E CB 1.531 31.186 29.700 -0.074 0.000 1.213 171 E HN 0.455 nan 8.360 nan 0.000 0.426 172 E N 3.417 123.708 120.200 0.152 0.000 2.291 172 E HA 0.225 4.575 4.350 0.000 0.000 0.276 172 E C -1.089 175.575 176.600 0.107 0.000 0.896 172 E CA -0.812 55.676 56.400 0.146 0.000 0.774 172 E CB 1.897 31.703 29.700 0.176 0.000 1.227 172 E HN 0.492 nan 8.360 nan 0.000 0.413 173 K N 1.053 121.502 120.400 0.081 0.000 3.077 173 K HA -0.294 4.026 4.320 0.000 0.000 0.264 173 K C 0.697 177.341 176.600 0.074 0.000 1.008 173 K CA 0.712 57.042 56.287 0.073 0.000 0.740 173 K CB -1.622 30.926 32.500 0.080 0.000 1.273 173 K HN 1.131 nan 8.250 nan 0.000 0.477 174 G N -0.231 108.605 108.800 0.060 0.000 2.212 174 G HA2 -0.321 3.639 3.960 0.000 0.000 0.266 174 G HA3 -0.321 3.639 3.960 0.000 0.000 0.266 174 G C 0.252 175.188 174.900 0.061 0.000 0.978 174 G CA 0.556 45.686 45.100 0.050 0.000 0.632 174 G HN 0.444 nan 8.290 nan 0.000 0.537 175 I N 0.899 121.522 120.570 0.088 0.000 2.331 175 I HA 0.376 4.546 4.170 0.000 0.000 0.292 175 I C 0.466 176.645 176.117 0.103 0.000 0.998 175 I CA -0.606 60.758 61.300 0.107 0.000 1.267 175 I CB 1.403 39.484 38.000 0.135 0.000 1.386 175 I HN -0.062 nan 8.210 nan 0.000 0.476 176 K N 6.206 126.633 120.400 0.045 0.000 2.110 176 K HA 0.603 4.923 4.320 0.000 0.000 0.263 176 K C -1.263 175.341 176.600 0.007 0.000 0.975 176 K CA -0.525 55.741 56.287 -0.036 0.000 0.895 176 K CB 1.611 34.060 32.500 -0.084 0.000 1.060 176 K HN 0.530 nan 8.250 nan 0.000 0.448 177 Y N -1.487 118.664 120.300 -0.247 0.000 2.624 177 Y HA 0.558 5.108 4.550 0.000 0.000 0.334 177 Y C -1.431 174.206 175.900 -0.437 0.000 1.155 177 Y CA -1.313 56.576 58.100 -0.351 0.000 1.046 177 Y CB 1.444 39.644 38.460 -0.435 0.000 1.316 177 Y HN 0.339 nan 8.280 nan 0.000 0.457 178 K N 1.502 121.667 120.400 -0.391 0.000 2.469 178 K HA 0.640 4.960 4.320 0.000 0.000 0.254 178 K C -2.096 174.260 176.600 -0.408 0.000 0.939 178 K CA -0.844 55.182 56.287 -0.434 0.000 0.812 178 K CB 1.786 34.166 32.500 -0.200 0.000 1.301 178 K HN 0.588 nan 8.250 nan 0.000 0.433 179 F N 1.801 121.697 119.950 -0.090 0.000 2.408 179 F HA 0.380 4.907 4.527 0.000 0.000 0.344 179 F C 0.326 176.109 175.800 -0.027 0.000 1.112 179 F CA -0.388 57.566 58.000 -0.076 0.000 1.096 179 F CB 1.441 40.331 39.000 -0.182 0.000 1.129 179 F HN 0.341 nan 8.300 nan 0.000 0.486 180 E N 1.346 121.663 120.200 0.194 0.000 2.312 180 E HA 0.737 5.087 4.350 0.000 0.000 0.267 180 E C -1.547 175.034 176.600 -0.030 0.000 0.894 180 E CA -1.040 55.372 56.400 0.021 0.000 0.773 180 E CB 3.134 32.835 29.700 0.002 0.000 1.241 180 E HN 0.279 nan 8.360 nan 0.000 0.432 181 V N 2.466 122.209 119.914 -0.285 0.000 2.569 181 V HA 0.369 4.489 4.120 0.000 0.000 0.301 181 V C -1.529 174.264 176.094 -0.503 0.000 1.044 181 V CA -0.887 61.149 62.300 -0.440 0.000 0.874 181 V CB 0.636 32.106 31.823 -0.588 0.000 1.002 181 V HN 0.556 nan 8.190 nan 0.000 0.424 182 Y N 1.937 122.099 120.300 -0.230 0.000 2.446 182 Y HA 0.749 5.299 4.550 0.000 0.000 0.345 182 Y C 0.097 175.997 175.900 -0.000 0.000 0.984 182 Y CA -0.920 57.153 58.100 -0.045 0.000 1.058 182 Y CB 2.020 40.491 38.460 0.019 0.000 1.220 182 Y HN 0.661 nan 8.280 nan 0.000 0.455 183 E N 2.162 122.519 120.200 0.262 0.000 2.293 183 E HA 0.474 4.824 4.350 0.000 0.000 0.270 183 E C -1.628 175.026 176.600 0.091 0.000 0.879 183 E CA -1.032 55.476 56.400 0.180 0.000 0.756 183 E CB 1.929 31.722 29.700 0.154 0.000 1.208 183 E HN 0.607 nan 8.360 nan 0.000 0.428 184 K N 2.560 122.913 120.400 -0.077 0.000 2.318 184 K HA 0.429 4.749 4.320 0.000 0.000 0.249 184 K C -0.851 175.758 176.600 0.016 0.000 0.942 184 K CA -0.696 55.410 56.287 -0.303 0.000 0.808 184 K CB 1.235 33.322 32.500 -0.687 0.000 1.189 184 K HN 0.459 nan 8.250 nan 0.000 0.428 185 N N 0.000 118.699 118.700 -0.001 0.000 1.763 185 N HA 0.000 4.740 4.740 0.000 0.000 0.220 185 N CA 0.000 53.085 53.050 0.058 0.000 0.885 185 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667