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 2oz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DSAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 P HA 0.440 nan 4.420 nan 0.000 0.266 2 P C 1.194 178.542 177.300 0.081 0.000 1.193 2 P CA 0.424 63.551 63.100 0.046 0.000 0.770 2 P CB 0.689 32.377 31.700 -0.021 0.000 0.836 3 A N 1.594 124.409 122.820 -0.007 0.000 1.908 3 A HA 0.209 4.558 4.320 0.049 0.000 0.218 3 A C 1.000 178.525 177.584 -0.098 0.000 1.181 3 A CA 1.797 53.821 52.037 -0.023 0.000 0.627 3 A CB -0.698 18.263 19.000 -0.064 0.000 0.818 3 A HN 0.781 nan 8.150 nan 0.000 0.445 4 A N -1.983 120.665 122.820 -0.287 0.000 2.540 4 A HA 0.583 4.933 4.320 0.049 0.000 0.297 4 A C -1.214 175.986 177.584 -0.639 0.000 1.056 4 A CA -0.318 51.383 52.037 -0.561 0.000 0.700 4 A CB 1.322 20.112 19.000 -0.350 0.000 1.280 4 A HN 0.610 nan 8.150 nan 0.000 0.398 5 V N 1.838 121.211 119.914 -0.901 0.000 2.686 5 V HA 0.620 4.769 4.120 0.049 0.000 0.306 5 V C -1.388 174.420 176.094 -0.476 0.000 1.065 5 V CA -0.482 61.418 62.300 -0.668 0.000 0.894 5 V CB 2.128 33.573 31.823 -0.631 0.000 1.004 5 V HN 0.914 nan 8.190 nan 0.000 0.424 6 D N 2.551 122.711 120.400 -0.400 0.000 2.389 6 D HA 0.288 4.958 4.640 0.049 0.000 0.256 6 D C 0.243 176.432 176.300 -0.186 0.000 1.239 6 D CA -0.475 53.405 54.000 -0.200 0.000 0.925 6 D CB 1.051 41.773 40.800 -0.129 0.000 1.145 6 D HN 0.500 nan 8.370 nan 0.000 0.542 7 W N 2.583 123.908 121.300 0.043 0.000 2.421 7 W HA -0.056 4.632 4.660 0.048 0.000 0.270 7 W C 2.144 178.681 176.519 0.030 0.000 1.233 7 W CA 0.176 57.559 57.345 0.064 0.000 1.226 7 W CB 0.156 29.684 29.460 0.115 0.000 1.121 7 W HN 0.316 nan 8.180 nan 0.000 0.579 8 R N 0.131 120.737 120.500 0.176 0.000 2.081 8 R HA -0.127 4.242 4.340 0.049 0.000 0.235 8 R C 2.389 178.704 176.300 0.025 0.000 1.131 8 R CA 1.529 57.670 56.100 0.069 0.000 0.960 8 R CB -1.033 29.240 30.300 -0.045 0.000 0.856 8 R HN 0.138 nan 8.270 nan 0.000 0.436 9 A N 1.078 123.892 122.820 -0.010 0.000 2.019 9 A HA -0.139 4.210 4.320 0.049 0.000 0.219 9 A C 1.906 179.494 177.584 0.007 0.000 1.164 9 A CA 1.184 53.205 52.037 -0.026 0.000 0.644 9 A CB -0.248 18.710 19.000 -0.069 0.000 0.805 9 A HN 0.202 nan 8.150 nan 0.000 0.449 10 R N -1.761 118.772 120.500 0.054 0.000 2.317 10 R HA 0.227 4.596 4.340 0.049 0.000 0.208 10 R C 1.156 177.577 176.300 0.203 0.000 0.914 10 R CA 0.563 56.748 56.100 0.142 0.000 1.060 10 R CB 0.064 30.484 30.300 0.200 0.000 1.015 10 R HN 0.658 nan 8.270 nan 0.000 0.498 11 G N -0.064 108.778 108.800 0.070 0.000 2.136 11 G HA2 -0.315 3.674 3.960 0.049 0.000 0.242 11 G HA3 -0.315 3.674 3.960 0.049 0.000 0.242 11 G C 0.627 175.201 174.900 -0.544 0.000 0.989 11 G CA 0.213 45.242 45.100 -0.117 0.000 0.682 11 G HN 0.416 nan 8.290 nan 0.000 0.522 12 A N -0.958 121.719 122.820 -0.238 0.000 2.275 12 A HA 0.660 5.009 4.320 0.049 0.000 0.212 12 A C 0.879 178.371 177.584 -0.154 0.000 1.201 12 A CA 1.214 53.069 52.037 -0.303 0.000 0.843 12 A CB 0.488 19.673 19.000 0.308 0.000 0.873 12 A HN 1.065 nan 8.150 nan 0.000 0.492 13 V N 1.305 121.176 119.914 -0.073 0.000 2.487 13 V HA 0.371 4.520 4.120 0.049 0.000 0.298 13 V C 0.579 176.689 176.094 0.027 0.000 1.028 13 V CA -0.306 62.020 62.300 0.044 0.000 0.860 13 V CB 1.379 33.302 31.823 0.167 0.000 0.991 13 V HN 0.482 nan 8.190 nan 0.000 0.427 14 T N 2.427 117.005 114.554 0.040 0.000 2.754 14 T HA 0.653 5.032 4.350 0.049 0.000 0.286 14 T C 0.561 175.311 174.700 0.083 0.000 0.997 14 T CA 0.112 62.238 62.100 0.044 0.000 0.982 14 T CB 1.047 69.940 68.868 0.041 0.000 1.027 14 T HN 1.199 nan 8.240 nan 0.000 0.529 15 A N 0.941 123.807 122.820 0.075 0.000 2.507 15 A HA 0.438 4.787 4.320 0.049 0.000 0.235 15 A C 0.593 178.224 177.584 0.078 0.000 1.070 15 A CA -0.636 51.456 52.037 0.091 0.000 0.768 15 A CB -0.392 18.653 19.000 0.075 0.000 1.011 15 A HN 0.893 nan 8.150 nan 0.000 0.502 16 V N 3.648 123.607 119.914 0.076 0.000 2.599 16 V HA 0.092 4.242 4.120 0.049 0.000 0.300 16 V C 0.543 176.649 176.094 0.020 0.000 1.034 16 V CA 0.257 62.558 62.300 0.001 0.000 1.115 16 V CB 0.198 32.009 31.823 -0.020 0.000 0.934 16 V HN 0.892 nan 8.190 nan 0.000 0.485 17 K N 2.789 123.188 120.400 -0.003 0.000 2.393 17 K HA 0.538 4.887 4.320 0.049 0.000 0.241 17 K C -0.638 175.898 176.600 -0.106 0.000 1.055 17 K CA -0.853 55.442 56.287 0.012 0.000 0.951 17 K CB 0.991 33.594 32.500 0.172 0.000 1.285 17 K HN 0.657 nan 8.250 nan 0.000 0.500 18 D N 1.033 121.342 120.400 -0.151 0.000 2.473 18 D HA 0.076 4.746 4.640 0.049 0.000 0.253 18 D C 0.519 176.576 176.300 -0.406 0.000 1.233 18 D CA -0.243 53.639 54.000 -0.196 0.000 0.908 18 D CB 0.961 41.746 40.800 -0.025 0.000 1.170 18 D HN 0.467 nan 8.370 nan 0.000 0.558 19 Q N 2.782 122.144 119.800 -0.730 0.000 2.364 19 Q HA 0.150 4.520 4.340 0.049 0.000 0.207 19 Q C 1.136 177.126 176.000 -0.017 0.000 0.970 19 Q CA 0.607 55.968 55.803 -0.736 0.000 0.888 19 Q CB 0.006 28.286 28.738 -0.763 0.000 0.951 19 Q HN 0.532 nan 8.270 nan 0.000 0.469 20 G N 1.582 110.361 108.800 -0.036 0.000 2.562 20 G HA2 -0.352 3.637 3.960 0.049 0.000 0.250 20 G HA3 -0.352 3.637 3.960 0.049 0.000 0.250 20 G C -0.605 174.279 174.900 -0.027 0.000 1.269 20 G CA 0.077 45.193 45.100 0.027 0.000 0.919 20 G HN 0.445 nan 8.290 nan 0.000 0.574 21 Q N -0.106 119.687 119.800 -0.013 0.000 3.207 21 Q HA 0.466 4.835 4.340 0.049 0.000 0.335 21 Q C -0.054 175.937 176.000 -0.015 0.000 1.374 21 Q CA 0.156 55.933 55.803 -0.043 0.000 1.023 21 Q CB 0.224 28.935 28.738 -0.044 0.000 1.576 21 Q HN 0.757 nan 8.270 nan 0.000 0.515 22 c N -1.110 117.494 118.600 0.006 0.000 2.891 22 c HA 0.582 5.181 4.570 0.049 0.000 0.342 22 c C 0.899 175.027 174.090 0.063 0.000 1.126 22 c CA -0.544 55.818 56.329 0.054 0.000 1.322 22 c CB 1.154 43.737 42.510 0.122 0.000 1.763 22 c HN 0.712 nan 8.230 nan 0.000 0.491 23 G N 3.399 112.251 108.800 0.086 0.000 3.471 23 G HA2 0.267 4.256 3.960 0.049 0.000 0.254 23 G HA3 0.267 4.256 3.960 0.049 0.000 0.254 23 G C 0.836 175.875 174.900 0.232 0.000 1.199 23 G CA 0.509 45.684 45.100 0.126 0.000 1.683 23 G HN 1.277 nan 8.290 nan 0.000 0.625 24 S N -1.081 114.704 115.700 0.142 0.000 2.597 24 S HA -0.061 4.438 4.470 0.049 0.000 0.224 24 S C 2.292 176.817 174.600 -0.124 0.000 0.955 24 S CA 0.222 58.386 58.200 -0.061 0.000 0.933 24 S CB -0.941 62.313 63.200 0.090 0.000 0.788 24 S HN 0.736 nan 8.310 nan 0.000 0.488 25 C N 1.680 121.029 119.300 0.080 0.000 2.385 25 C HA -0.166 4.324 4.460 0.049 0.000 0.275 25 C C 2.727 177.733 174.990 0.028 0.000 1.199 25 C CA 0.875 59.967 59.018 0.123 0.000 1.782 25 C CB -2.155 25.801 27.740 0.360 0.000 2.068 25 C HN 0.884 nan 8.230 nan 0.000 0.471 26 W N 2.676 123.985 121.300 0.015 0.000 2.321 26 W HA -0.057 4.631 4.660 0.047 0.000 0.306 26 W C 2.263 178.708 176.519 -0.123 0.000 1.217 26 W CA 1.641 58.934 57.345 -0.087 0.000 1.257 26 W CB -1.629 27.765 29.460 -0.109 0.000 1.145 26 W HN 0.517 nan 8.180 nan 0.000 0.509 27 A N 0.807 122.985 122.820 -1.070 0.000 1.898 27 A HA -0.061 4.288 4.320 0.049 0.000 0.216 27 A C 1.894 179.126 177.584 -0.588 0.000 1.181 27 A CA 1.430 52.843 52.037 -1.040 0.000 0.620 27 A CB -1.388 16.737 19.000 -1.458 0.000 0.819 27 A HN 0.201 nan 8.150 nan 0.000 0.442 28 F N 0.223 119.890 119.950 -0.472 0.000 2.134 28 F HA -0.148 4.410 4.527 0.052 0.000 0.299 28 F C 2.980 178.638 175.800 -0.236 0.000 1.097 28 F CA 1.574 59.378 58.000 -0.327 0.000 1.264 28 F CB -0.513 38.307 39.000 -0.300 0.000 1.001 28 F HN 0.272 nan 8.300 nan 0.000 0.479 29 S N -0.066 115.600 115.700 -0.056 0.000 2.348 29 S HA -0.200 4.299 4.470 0.049 0.000 0.221 29 S C 2.353 176.918 174.600 -0.059 0.000 1.033 29 S CA 1.296 59.452 58.200 -0.073 0.000 1.010 29 S CB -0.662 62.474 63.200 -0.105 0.000 0.891 29 S HN 0.293 nan 8.310 nan 0.000 0.442 30 A N 1.821 124.551 122.820 -0.151 0.000 1.877 30 A HA -0.005 4.344 4.320 0.049 0.000 0.216 30 A C 2.173 179.760 177.584 0.005 0.000 1.186 30 A CA 1.573 53.498 52.037 -0.187 0.000 0.620 30 A CB -0.729 17.972 19.000 -0.498 0.000 0.822 30 A HN 0.580 nan 8.150 nan 0.000 0.443 31 I N -0.143 120.355 120.570 -0.119 0.000 2.252 31 I HA -0.160 4.039 4.170 0.049 0.000 0.245 31 I C 2.719 178.815 176.117 -0.036 0.000 1.102 31 I CA 1.462 62.696 61.300 -0.110 0.000 1.385 31 I CB -1.944 35.893 38.000 -0.272 0.000 1.064 31 I HN 0.365 nan 8.210 nan 0.000 0.414 32 G N 1.452 110.233 108.800 -0.031 0.000 2.476 32 G HA2 -0.352 3.637 3.960 0.049 0.000 0.218 32 G HA3 -0.352 3.637 3.960 0.049 0.000 0.218 32 G C 1.517 176.460 174.900 0.072 0.000 1.164 32 G CA 1.005 46.119 45.100 0.024 0.000 0.768 32 G HN 0.448 nan 8.290 nan 0.000 0.560 33 N N 0.509 119.273 118.700 0.107 0.000 2.043 33 N HA -0.150 4.620 4.740 0.049 0.000 0.193 33 N C 2.310 177.907 175.510 0.145 0.000 1.037 33 N CA 2.023 55.163 53.050 0.150 0.000 0.851 33 N CB -0.275 38.360 38.487 0.246 0.000 1.027 33 N HN 0.197 nan 8.380 nan 0.000 0.422 34 V N 1.573 121.586 119.914 0.165 0.000 2.332 34 V HA -0.198 3.952 4.120 0.049 0.000 0.248 34 V C 2.280 178.464 176.094 0.150 0.000 1.055 34 V CA 1.756 64.140 62.300 0.141 0.000 1.038 34 V CB -0.680 31.208 31.823 0.108 0.000 0.651 34 V HN 0.355 nan 8.190 nan 0.000 0.450 35 E N -0.654 119.614 120.200 0.114 0.000 2.070 35 E HA -0.268 4.111 4.350 0.049 0.000 0.197 35 E C 2.281 179.009 176.600 0.213 0.000 1.004 35 E CA 2.016 58.504 56.400 0.146 0.000 0.805 35 E CB -0.318 29.432 29.700 0.083 0.000 0.744 35 E HN 0.643 nan 8.360 nan 0.000 0.451 36 C N 0.791 120.182 119.300 0.151 0.000 2.446 36 C HA -0.081 4.409 4.460 0.049 0.000 0.277 36 C C 2.595 177.674 174.990 0.147 0.000 1.275 36 C CA 0.281 59.376 59.018 0.128 0.000 1.727 36 C CB -0.640 27.121 27.740 0.035 0.000 2.010 36 C HN 0.444 nan 8.230 nan 0.000 0.486 37 Q N -0.547 119.333 119.800 0.133 0.000 2.119 37 Q HA -0.169 4.201 4.340 0.049 0.000 0.201 37 Q C 2.047 178.169 176.000 0.204 0.000 0.972 37 Q CA 1.245 57.116 55.803 0.114 0.000 0.847 37 Q CB -0.565 28.242 28.738 0.115 0.000 0.903 37 Q HN 0.881 nan 8.270 nan 0.000 0.433 38 W N 0.275 121.626 121.300 0.085 0.000 2.355 38 W HA -0.239 4.450 4.660 0.048 0.000 0.309 38 W C 1.922 178.567 176.519 0.210 0.000 1.206 38 W CA 1.039 58.457 57.345 0.121 0.000 1.284 38 W CB -0.523 28.973 29.460 0.059 0.000 1.145 38 W HN 0.149 nan 8.180 nan 0.000 0.502 39 F N 1.520 121.557 119.950 0.145 0.000 2.095 39 F HA -0.261 4.296 4.527 0.050 0.000 0.298 39 F C 2.188 177.954 175.800 -0.055 0.000 1.104 39 F CA 2.198 60.219 58.000 0.035 0.000 1.232 39 F CB -0.734 38.313 39.000 0.079 0.000 0.987 39 F HN -0.266 nan 8.300 nan 0.000 0.475 40 L N -0.007 121.162 121.223 -0.089 0.000 2.362 40 L HA -0.065 4.305 4.340 0.049 0.000 0.219 40 L C 2.323 179.032 176.870 -0.269 0.000 1.134 40 L CA 0.668 55.363 54.840 -0.242 0.000 0.807 40 L CB -0.837 41.102 42.059 -0.199 0.000 0.927 40 L HN 0.258 nan 8.230 nan 0.000 0.447 41 A N -0.364 122.312 122.820 -0.241 0.000 2.259 41 A HA 0.361 4.711 4.320 0.049 0.000 0.208 41 A C 1.681 178.966 177.584 -0.498 0.000 1.201 41 A CA 0.682 52.550 52.037 -0.281 0.000 0.824 41 A CB -0.367 18.532 19.000 -0.168 0.000 0.838 41 A HN 0.490 nan 8.150 nan 0.000 0.485 42 G N -1.333 107.134 108.800 -0.555 0.000 2.159 42 G HA2 -0.175 3.815 3.960 0.049 0.000 0.227 42 G HA3 -0.175 3.815 3.960 0.049 0.000 0.227 42 G C 0.041 174.554 174.900 -0.645 0.000 0.986 42 G CA 0.110 44.854 45.100 -0.594 0.000 0.651 42 G HN 0.668 nan 8.290 nan 0.000 0.523 43 H N 0.729 119.487 119.070 -0.521 0.000 2.488 43 H HA 0.386 4.972 4.556 0.049 0.000 0.347 43 H C -2.245 173.026 175.328 -0.094 0.000 1.174 43 H CA -1.457 54.338 56.048 -0.423 0.000 1.307 43 H CB 0.969 30.139 29.762 -0.988 0.000 1.517 43 H HN 0.082 nan 8.280 nan 0.000 0.554 44 P HA -0.064 nan 4.420 nan 0.000 0.268 44 P C -0.073 177.493 177.300 0.443 0.000 1.205 44 P CA -0.404 62.887 63.100 0.318 0.000 0.771 44 P CB 0.495 32.342 31.700 0.243 0.000 0.858 45 L N 3.891 125.389 121.223 0.458 0.000 2.534 45 L HA 0.175 4.544 4.340 0.049 0.000 0.271 45 L C -0.251 176.744 176.870 0.208 0.000 1.178 45 L CA 1.583 56.586 54.840 0.272 0.000 0.907 45 L CB -0.574 41.445 42.059 -0.067 0.000 1.164 45 L HN 0.364 nan 8.230 nan 0.000 0.482 46 T N 4.192 118.879 114.554 0.222 0.000 2.916 46 T HA 0.373 4.752 4.350 0.049 0.000 0.298 46 T C -0.487 174.268 174.700 0.093 0.000 1.031 46 T CA -0.869 61.323 62.100 0.153 0.000 0.993 46 T CB 1.140 70.113 68.868 0.174 0.000 1.045 46 T HN 0.432 nan 8.240 nan 0.000 0.454 47 N N 2.615 121.351 118.700 0.060 0.000 2.475 47 N HA 0.327 5.096 4.740 0.049 0.000 0.267 47 N C -0.463 175.046 175.510 -0.000 0.000 1.169 47 N CA 0.070 53.135 53.050 0.025 0.000 0.947 47 N CB 0.540 39.044 38.487 0.027 0.000 1.061 47 N HN 0.485 nan 8.380 nan 0.000 0.466 48 L N -0.010 121.188 121.223 -0.042 0.000 2.299 48 L HA 0.417 4.786 4.340 0.049 0.000 0.268 48 L C 0.779 177.578 176.870 -0.119 0.000 1.012 48 L CA -0.903 53.894 54.840 -0.073 0.000 0.816 48 L CB 1.217 43.215 42.059 -0.102 0.000 1.355 48 L HN 0.341 nan 8.230 nan 0.000 0.457 49 S N -0.492 115.132 115.700 -0.126 0.000 2.415 49 S HA 0.162 4.661 4.470 0.049 0.000 0.313 49 S C 0.516 174.913 174.600 -0.338 0.000 1.067 49 S CA -0.540 57.547 58.200 -0.189 0.000 1.099 49 S CB 0.528 63.650 63.200 -0.130 0.000 0.991 49 S HN 0.579 nan 8.310 nan 0.000 0.491 50 E N 2.877 122.793 120.200 -0.473 0.000 2.110 50 E HA -0.157 4.222 4.350 0.049 0.000 0.193 50 E C 1.852 178.166 176.600 -0.476 0.000 0.988 50 E CA 1.063 57.067 56.400 -0.659 0.000 0.804 50 E CB -0.100 28.847 29.700 -1.255 0.000 0.745 50 E HN 0.661 nan 8.360 nan 0.000 0.458 51 Q N 0.207 119.799 119.800 -0.346 0.000 2.135 51 Q HA -0.134 4.236 4.340 0.049 0.000 0.204 51 Q C 2.016 177.562 176.000 -0.757 0.000 0.981 51 Q CA 1.544 57.100 55.803 -0.413 0.000 0.856 51 Q CB -0.238 28.292 28.738 -0.347 0.000 0.902 51 Q HN 0.419 nan 8.270 nan 0.000 0.425 52 M N -0.876 118.152 119.600 -0.954 0.000 2.082 52 M HA -0.236 4.274 4.480 0.049 0.000 0.258 52 M C 1.588 177.602 176.300 -0.476 0.000 1.069 52 M CA 1.698 56.528 55.300 -0.783 0.000 1.102 52 M CB -0.134 32.293 32.600 -0.288 0.000 1.336 52 M HN 0.358 nan 8.290 nan 0.000 0.404 53 L N -0.608 120.348 121.223 -0.445 0.000 2.044 53 L HA -0.165 4.204 4.340 0.049 0.000 0.205 53 L C 2.414 179.105 176.870 -0.298 0.000 1.075 53 L CA 0.758 55.337 54.840 -0.435 0.000 0.747 53 L CB -0.692 41.136 42.059 -0.385 0.000 0.903 53 L HN 0.185 nan 8.230 nan 0.000 0.435 54 V N -0.733 118.985 119.914 -0.327 0.000 2.287 54 V HA -0.303 3.847 4.120 0.049 0.000 0.248 54 V C 2.524 178.572 176.094 -0.077 0.000 1.053 54 V CA 2.241 64.463 62.300 -0.130 0.000 1.027 54 V CB -0.473 31.270 31.823 -0.133 0.000 0.646 54 V HN 0.382 nan 8.190 nan 0.000 0.447 55 S N -1.766 113.842 115.700 -0.153 0.000 2.395 55 S HA -0.117 4.382 4.470 0.049 0.000 0.225 55 S C 1.779 176.327 174.600 -0.085 0.000 1.027 55 S CA 1.493 59.648 58.200 -0.074 0.000 0.965 55 S CB -0.157 63.044 63.200 0.001 0.000 0.812 55 S HN 0.656 nan 8.310 nan 0.000 0.482 56 c N 0.765 119.239 118.600 -0.210 0.000 2.935 56 c HA 0.243 4.842 4.570 0.049 0.000 0.308 56 c C 0.838 174.591 174.090 -0.562 0.000 1.263 56 c CA -0.851 55.352 56.329 -0.210 0.000 1.738 56 c CB -0.587 41.911 42.510 -0.019 0.000 2.237 56 c HN 0.474 nan 8.230 nan 0.000 0.600 57 D N 1.620 121.441 120.400 -0.965 0.000 2.402 57 D HA 0.073 4.743 4.640 0.049 0.000 0.235 57 D C 0.979 176.987 176.300 -0.487 0.000 1.226 57 D CA 0.318 53.545 54.000 -1.288 0.000 0.918 57 D CB 0.388 40.579 40.800 -1.016 0.000 1.043 57 D HN 0.137 nan 8.370 nan 0.000 0.506 58 K N 1.743 121.987 120.400 -0.261 0.000 2.444 58 K HA -0.001 4.348 4.320 0.049 0.000 0.193 58 K C 1.539 178.088 176.600 -0.086 0.000 1.024 58 K CA 0.321 56.548 56.287 -0.101 0.000 1.077 58 K CB -0.173 32.327 32.500 -0.000 0.000 0.833 58 K HN 0.518 nan 8.250 nan 0.000 0.517 59 T N -2.008 112.489 114.554 -0.095 0.000 3.113 59 T HA 0.049 4.428 4.350 0.049 0.000 0.256 59 T C 0.435 174.995 174.700 -0.233 0.000 1.131 59 T CA 0.142 62.185 62.100 -0.096 0.000 1.074 59 T CB 0.284 69.148 68.868 -0.007 0.000 0.944 59 T HN -0.072 nan 8.240 nan 0.000 0.516 60 D N 0.536 120.722 120.400 -0.356 0.000 2.553 60 D HA 0.467 5.136 4.640 0.049 0.000 0.249 60 D C -0.365 175.694 176.300 -0.402 0.000 1.062 60 D CA -0.680 52.962 54.000 -0.597 0.000 1.085 60 D CB 2.139 42.177 40.800 -1.270 0.000 1.350 60 D HN 0.069 nan 8.370 nan 0.000 0.575 61 S N -0.329 115.125 115.700 -0.410 0.000 2.661 61 S HA 0.424 4.924 4.470 0.049 0.000 0.245 61 S C 0.857 175.470 174.600 0.021 0.000 1.117 61 S CA -0.065 58.041 58.200 -0.157 0.000 1.091 61 S CB 0.650 63.761 63.200 -0.147 0.000 0.887 61 S HN 0.776 nan 8.310 nan 0.000 0.491 62 G N 1.534 110.457 108.800 0.206 0.000 2.629 62 G HA2 -0.392 3.597 3.960 0.049 0.000 0.313 62 G HA3 -0.392 3.597 3.960 0.049 0.000 0.313 62 G C 0.978 176.080 174.900 0.337 0.000 1.217 62 G CA 0.521 45.803 45.100 0.302 0.000 0.994 62 G HN 0.554 nan 8.290 nan 0.000 0.549 63 c N 1.220 119.923 118.600 0.172 0.000 2.539 63 c HA 0.478 5.077 4.570 0.049 0.000 0.271 63 c C 2.559 176.723 174.090 0.123 0.000 1.412 63 c CA 1.100 57.517 56.329 0.146 0.000 1.729 63 c CB -0.951 41.603 42.510 0.073 0.000 1.739 63 c HN 0.550 nan 8.230 nan 0.000 0.570 64 S N 0.085 115.848 115.700 0.105 0.000 2.568 64 S HA 0.476 4.976 4.470 0.049 0.000 0.232 64 S C 0.742 175.361 174.600 0.031 0.000 0.975 64 S CA 0.729 58.957 58.200 0.048 0.000 0.949 64 S CB 0.148 63.350 63.200 0.004 0.000 0.829 64 S HN 0.869 nan 8.310 nan 0.000 0.479 65 G N -0.300 108.567 108.800 0.112 0.000 2.479 65 G HA2 0.403 4.392 3.960 0.049 0.000 0.686 65 G HA3 0.403 4.392 3.960 0.049 0.000 0.686 65 G C -0.426 174.127 174.900 -0.577 0.000 1.295 65 G CA -0.518 44.582 45.100 0.001 0.000 0.922 65 G HN 0.781 nan 8.290 nan 0.000 0.582 66 G N -1.602 106.646 108.800 -0.920 0.000 2.428 66 G HA2 0.695 4.684 3.960 0.049 0.000 0.304 66 G HA3 0.695 4.684 3.960 0.049 0.000 0.304 66 G C -1.675 172.831 174.900 -0.656 0.000 1.303 66 G CA -0.368 43.929 45.100 -1.338 0.000 0.825 66 G HN 1.328 nan 8.290 nan 0.000 0.484 67 L N 0.517 121.418 121.223 -0.536 0.000 2.385 67 L HA 0.368 4.737 4.340 0.049 0.000 0.273 67 L C 1.107 177.867 176.870 -0.183 0.000 0.990 67 L CA -0.949 53.749 54.840 -0.238 0.000 0.821 67 L CB 2.178 44.112 42.059 -0.207 0.000 1.279 67 L HN 0.566 nan 8.230 nan 0.000 0.412 68 M N 1.200 120.712 119.600 -0.147 0.000 2.108 68 M HA -0.151 4.359 4.480 0.049 0.000 0.261 68 M C 1.763 177.725 176.300 -0.563 0.000 1.066 68 M CA 1.766 56.847 55.300 -0.365 0.000 1.107 68 M CB -0.543 31.858 32.600 -0.332 0.000 1.356 68 M HN 0.567 nan 8.290 nan 0.000 0.406 69 N N 0.409 118.950 118.700 -0.264 0.000 2.104 69 N HA -0.139 4.631 4.740 0.049 0.000 0.190 69 N C 1.412 176.791 175.510 -0.217 0.000 1.024 69 N CA 1.233 54.152 53.050 -0.219 0.000 0.853 69 N CB -0.688 37.774 38.487 -0.042 0.000 1.008 69 N HN 0.379 nan 8.380 nan 0.000 0.424 70 N N 1.170 119.771 118.700 -0.164 0.000 2.069 70 N HA -0.095 4.675 4.740 0.049 0.000 0.191 70 N C 1.675 177.151 175.510 -0.057 0.000 1.031 70 N CA 1.435 54.420 53.050 -0.109 0.000 0.852 70 N CB -0.600 37.781 38.487 -0.177 0.000 1.018 70 N HN 0.265 nan 8.380 nan 0.000 0.423 71 A N 0.302 123.044 122.820 -0.130 0.000 1.883 71 A HA -0.116 4.233 4.320 0.049 0.000 0.217 71 A C 1.901 179.512 177.584 0.045 0.000 1.186 71 A CA 1.187 53.213 52.037 -0.019 0.000 0.624 71 A CB -0.909 18.068 19.000 -0.038 0.000 0.822 71 A HN 0.196 nan 8.150 nan 0.000 0.444 72 F N -0.073 119.863 119.950 -0.023 0.000 2.134 72 F HA -0.087 4.469 4.527 0.049 0.000 0.299 72 F C 2.328 178.136 175.800 0.013 0.000 1.097 72 F CA 1.503 59.469 58.000 -0.056 0.000 1.264 72 F CB -0.904 37.926 39.000 -0.284 0.000 1.001 72 F HN 0.355 nan 8.300 nan 0.000 0.479 73 E N -0.625 119.676 120.200 0.168 0.000 2.072 73 E HA -0.253 4.126 4.350 0.049 0.000 0.191 73 E C 2.143 178.833 176.600 0.151 0.000 0.985 73 E CA 1.512 58.014 56.400 0.171 0.000 0.801 73 E CB -0.674 29.108 29.700 0.136 0.000 0.750 73 E HN 0.424 nan 8.360 nan 0.000 0.452 74 W N 0.761 122.073 121.300 0.020 0.000 2.355 74 W HA -0.139 4.550 4.660 0.050 0.000 0.309 74 W C 1.845 178.376 176.519 0.020 0.000 1.206 74 W CA 2.121 59.474 57.345 0.014 0.000 1.284 74 W CB -0.323 29.139 29.460 0.003 0.000 1.145 74 W HN 0.080 nan 8.180 nan 0.000 0.502 75 I N -0.076 120.641 120.570 0.245 0.000 2.151 75 I HA -0.377 3.823 4.170 0.049 0.000 0.243 75 I C 2.093 178.114 176.117 -0.159 0.000 1.080 75 I CA 1.696 63.012 61.300 0.027 0.000 1.339 75 I CB -1.087 37.024 38.000 0.185 0.000 1.039 75 I HN -0.104 nan 8.210 nan 0.000 0.409 76 V N -0.057 119.828 119.914 -0.049 0.000 2.302 76 V HA -0.250 3.899 4.120 0.049 0.000 0.243 76 V C 2.372 178.390 176.094 -0.126 0.000 1.036 76 V CA 1.786 64.052 62.300 -0.058 0.000 1.020 76 V CB -0.644 31.196 31.823 0.029 0.000 0.657 76 V HN 0.454 nan 8.190 nan 0.000 0.453 77 Q N -0.745 118.979 119.800 -0.128 0.000 2.123 77 Q HA -0.151 4.218 4.340 0.049 0.000 0.199 77 Q C 1.973 177.825 176.000 -0.246 0.000 0.966 77 Q CA 1.207 56.928 55.803 -0.136 0.000 0.845 77 Q CB 0.232 28.930 28.738 -0.066 0.000 0.907 77 Q HN 0.578 nan 8.270 nan 0.000 0.439 78 E N -0.805 119.101 120.200 -0.490 0.000 2.447 78 E HA 0.082 4.461 4.350 0.049 0.000 0.204 78 E C 0.408 176.564 176.600 -0.740 0.000 0.977 78 E CA 0.181 56.199 56.400 -0.636 0.000 0.950 78 E CB 0.377 29.538 29.700 -0.898 0.000 0.975 78 E HN 0.311 nan 8.360 nan 0.000 0.496 79 N N 0.890 119.099 118.700 -0.819 0.000 2.200 79 N HA 0.030 4.800 4.740 0.049 0.000 0.224 79 N C -0.717 174.600 175.510 -0.322 0.000 1.179 79 N CA -0.050 52.642 53.050 -0.597 0.000 0.877 79 N CB 0.203 38.231 38.487 -0.764 0.000 1.072 79 N HN -0.034 nan 8.380 nan 0.000 0.519 80 N N 0.351 118.898 118.700 -0.257 0.000 2.716 80 N HA -0.241 4.528 4.740 0.049 0.000 0.250 80 N C 0.753 176.186 175.510 -0.129 0.000 1.033 80 N CA 0.671 53.630 53.050 -0.153 0.000 0.727 80 N CB -1.134 37.287 38.487 -0.110 0.000 0.950 80 N HN 0.516 nan 8.380 nan 0.000 0.541 81 G N -2.192 106.524 108.800 -0.139 0.000 2.205 81 G HA2 -0.242 3.748 3.960 0.049 0.000 0.261 81 G HA3 -0.242 3.748 3.960 0.049 0.000 0.261 81 G C 0.299 175.111 174.900 -0.147 0.000 0.980 81 G CA 0.377 45.416 45.100 -0.101 0.000 0.632 81 G HN 1.052 nan 8.290 nan 0.000 0.533 82 A N -0.059 122.634 122.820 -0.212 0.000 2.409 82 A HA 0.674 5.023 4.320 0.049 0.000 0.262 82 A C 0.165 177.529 177.584 -0.366 0.000 1.113 82 A CA 0.424 52.278 52.037 -0.304 0.000 0.790 82 A CB 1.097 19.888 19.000 -0.349 0.000 1.046 82 A HN 1.196 nan 8.150 nan 0.000 0.496 83 V N 3.907 123.591 119.914 -0.383 0.000 2.443 83 V HA 0.256 4.406 4.120 0.049 0.000 0.293 83 V C -0.718 175.189 176.094 -0.310 0.000 1.021 83 V CA -0.479 61.625 62.300 -0.326 0.000 0.848 83 V CB 0.599 32.289 31.823 -0.223 0.000 0.998 83 V HN 0.825 nan 8.190 nan 0.000 0.424 84 Y N 1.983 122.259 120.300 -0.040 0.000 2.357 84 Y HA 0.342 4.921 4.550 0.049 0.000 0.340 84 Y C 1.603 177.477 175.900 -0.042 0.000 1.260 84 Y CA -0.189 57.907 58.100 -0.005 0.000 1.425 84 Y CB 0.696 39.217 38.460 0.101 0.000 1.326 84 Y HN 0.734 nan 8.280 nan 0.000 0.580 85 T N -1.936 112.724 114.554 0.177 0.000 2.898 85 T HA 0.036 4.415 4.350 0.049 0.000 0.301 85 T C 0.932 175.693 174.700 0.102 0.000 1.049 85 T CA -0.587 61.566 62.100 0.089 0.000 1.095 85 T CB 1.290 70.211 68.868 0.088 0.000 0.976 85 T HN 0.776 nan 8.240 nan 0.000 0.539 86 E N 0.997 121.228 120.200 0.053 0.000 2.051 86 E HA -0.183 4.196 4.350 0.049 0.000 0.192 86 E C 1.656 178.311 176.600 0.091 0.000 0.991 86 E CA 1.918 58.349 56.400 0.051 0.000 0.799 86 E CB -0.655 29.059 29.700 0.024 0.000 0.748 86 E HN 0.909 nan 8.360 nan 0.000 0.449 87 D N -0.846 119.604 120.400 0.083 0.000 2.133 87 D HA -0.174 4.496 4.640 0.049 0.000 0.195 87 D C 1.770 178.128 176.300 0.097 0.000 0.997 87 D CA 2.111 56.161 54.000 0.083 0.000 0.840 87 D CB -0.225 40.617 40.800 0.070 0.000 0.947 87 D HN 0.274 nan 8.370 nan 0.000 0.452 88 S N -2.285 113.488 115.700 0.122 0.000 2.524 88 S HA -0.016 4.483 4.470 0.049 0.000 0.216 88 S C 0.655 175.409 174.600 0.256 0.000 0.987 88 S CA -0.345 57.938 58.200 0.139 0.000 0.909 88 S CB -0.098 63.174 63.200 0.119 0.000 0.781 88 S HN 0.450 nan 8.310 nan 0.000 0.521 89 Y N 2.692 123.027 120.300 0.057 0.000 2.490 89 Y HA 0.398 4.978 4.550 0.050 0.000 0.346 89 Y C -2.930 172.951 175.900 -0.031 0.000 1.023 89 Y CA -2.805 55.250 58.100 -0.075 0.000 1.142 89 Y CB 1.258 39.476 38.460 -0.403 0.000 1.126 89 Y HN 0.200 nan 8.280 nan 0.000 0.647 90 P HA -0.041 nan 4.420 nan 0.000 0.274 90 P C -0.828 176.571 177.300 0.164 0.000 1.231 90 P CA 0.086 63.284 63.100 0.165 0.000 0.790 90 P CB 0.898 32.676 31.700 0.129 0.000 0.951 91 Y N 1.648 121.949 120.300 0.002 0.000 2.620 91 Y HA 0.216 4.795 4.550 0.049 0.000 0.330 91 Y C 1.038 176.955 175.900 0.028 0.000 1.186 91 Y CA 0.473 58.564 58.100 -0.015 0.000 1.467 91 Y CB 0.174 38.645 38.460 0.017 0.000 1.262 91 Y HN 0.508 nan 8.280 nan 0.000 0.550 92 A N 3.004 125.532 122.820 -0.486 0.000 2.600 92 A HA 0.207 4.556 4.320 0.049 0.000 0.252 92 A C 1.009 178.314 177.584 -0.466 0.000 1.200 92 A CA 0.186 52.025 52.037 -0.330 0.000 0.981 92 A CB 0.035 18.958 19.000 -0.128 0.000 1.207 92 A HN 0.559 nan 8.150 nan 0.000 0.577 93 S N -0.067 115.069 115.700 -0.940 0.000 2.572 93 S HA 0.183 4.683 4.470 0.049 0.000 0.228 93 S C 1.686 176.089 174.600 -0.328 0.000 0.963 93 S CA 0.384 58.247 58.200 -0.562 0.000 0.939 93 S CB 0.354 63.298 63.200 -0.426 0.000 0.804 93 S HN 0.664 nan 8.310 nan 0.000 0.480 94 G N 1.851 110.487 108.800 -0.272 0.000 2.470 94 G HA2 -0.134 3.856 3.960 0.049 0.000 0.220 94 G HA3 -0.134 3.856 3.960 0.049 0.000 0.220 94 G C 0.919 175.816 174.900 -0.005 0.000 1.121 94 G CA 0.394 45.508 45.100 0.023 0.000 0.766 94 G HN 0.509 nan 8.290 nan 0.000 0.553 95 E N -0.476 119.696 120.200 -0.046 0.000 2.451 95 E HA 0.313 4.693 4.350 0.049 0.000 0.194 95 E C 1.559 178.138 176.600 -0.035 0.000 1.027 95 E CA 0.140 56.520 56.400 -0.033 0.000 0.914 95 E CB 0.305 29.985 29.700 -0.032 0.000 1.054 95 E HN 0.353 nan 8.360 nan 0.000 0.461 96 G N 1.611 110.389 108.800 -0.037 0.000 2.176 96 G HA2 -0.275 3.715 3.960 0.049 0.000 0.253 96 G HA3 -0.275 3.715 3.960 0.049 0.000 0.253 96 G C 0.235 175.117 174.900 -0.030 0.000 0.979 96 G CA -0.139 44.947 45.100 -0.024 0.000 0.641 96 G HN 0.258 nan 8.290 nan 0.000 0.530 97 I N 1.791 122.332 120.570 -0.049 0.000 2.355 97 I HA 0.477 4.677 4.170 0.049 0.000 0.288 97 I C 0.330 176.408 176.117 -0.066 0.000 0.999 97 I CA -0.618 60.656 61.300 -0.045 0.000 1.163 97 I CB 1.949 39.928 38.000 -0.036 0.000 1.316 97 I HN 0.104 nan 8.210 nan 0.000 0.454 98 S N 7.911 123.582 115.700 -0.049 0.000 2.430 98 S HA 0.465 4.964 4.470 0.049 0.000 0.289 98 S C -2.202 172.381 174.600 -0.028 0.000 1.143 98 S CA -1.271 56.896 58.200 -0.056 0.000 1.067 98 S CB 0.453 63.633 63.200 -0.033 0.000 0.964 98 S HN 0.286 nan 8.310 nan 0.000 0.485 99 P HA 0.278 nan 4.420 nan 0.000 0.269 99 P C -2.558 174.764 177.300 0.035 0.000 1.215 99 P CA -1.044 62.062 63.100 0.009 0.000 0.780 99 P CB -0.325 31.388 31.700 0.022 0.000 0.898 100 P HA -0.062 nan 4.420 nan 0.000 0.268 100 P C -0.062 177.293 177.300 0.092 0.000 1.208 100 P CA -0.197 62.933 63.100 0.049 0.000 0.777 100 P CB 0.226 31.948 31.700 0.036 0.000 0.875 101 c N 3.610 122.274 118.600 0.107 0.000 2.634 101 c HA 0.326 4.925 4.570 0.049 0.000 0.418 101 c C 0.488 174.677 174.090 0.166 0.000 1.373 101 c CA 0.555 56.990 56.329 0.177 0.000 1.756 101 c CB -1.679 40.924 42.510 0.154 0.000 2.589 101 c HN 0.745 nan 8.230 nan 0.000 0.602 102 T N 2.779 117.455 114.554 0.203 0.000 2.907 102 T HA 0.578 4.958 4.350 0.049 0.000 0.292 102 T C 0.294 175.100 174.700 0.177 0.000 1.043 102 T CA -0.510 61.655 62.100 0.107 0.000 1.003 102 T CB 1.793 70.661 68.868 -0.001 0.000 1.084 102 T HN 0.629 nan 8.240 nan 0.000 0.483 103 T N 0.766 115.382 114.554 0.104 0.000 3.114 103 T HA 0.238 4.617 4.350 0.049 0.000 0.240 103 T C 1.130 175.801 174.700 -0.049 0.000 0.983 103 T CA 0.465 62.655 62.100 0.149 0.000 1.151 103 T CB -0.252 68.712 68.868 0.160 0.000 0.974 103 T HN 0.929 nan 8.240 nan 0.000 0.442 104 S N 0.768 116.385 115.700 -0.138 0.000 2.562 104 S HA 0.452 4.952 4.470 0.049 0.000 0.281 104 S C 1.452 175.754 174.600 -0.497 0.000 1.333 104 S CA 0.312 58.378 58.200 -0.224 0.000 1.052 104 S CB 0.597 63.712 63.200 -0.143 0.000 0.884 104 S HN 1.006 nan 8.310 nan 0.000 0.506 105 G N 1.232 109.774 108.800 -0.430 0.000 2.176 105 G HA2 -0.164 3.826 3.960 0.049 0.000 0.232 105 G HA3 -0.164 3.826 3.960 0.049 0.000 0.232 105 G C -0.038 174.511 174.900 -0.584 0.000 0.986 105 G CA 0.120 44.922 45.100 -0.497 0.000 0.643 105 G HN 0.933 nan 8.290 nan 0.000 0.522 106 H N 0.509 119.363 119.070 -0.360 0.000 2.479 106 H HA 0.650 5.236 4.556 0.049 0.000 0.335 106 H C -0.339 174.863 175.328 -0.209 0.000 1.142 106 H CA 0.291 56.052 56.048 -0.478 0.000 1.234 106 H CB 1.538 30.583 29.762 -1.194 0.000 1.503 106 H HN 0.103 nan 8.280 nan 0.000 0.510 107 T N 2.430 117.061 114.554 0.129 0.000 2.779 107 T HA 0.218 4.597 4.350 0.049 0.000 0.280 107 T C 0.299 175.212 174.700 0.354 0.000 0.987 107 T CA -0.721 61.502 62.100 0.205 0.000 0.966 107 T CB 1.158 70.094 68.868 0.114 0.000 0.933 107 T HN 0.217 nan 8.240 nan 0.000 0.442 108 V N 3.589 123.678 119.914 0.291 0.000 2.485 108 V HA 0.297 4.447 4.120 0.049 0.000 0.287 108 V C 1.467 177.532 176.094 -0.047 0.000 1.022 108 V CA 0.383 62.733 62.300 0.084 0.000 1.067 108 V CB 0.768 32.571 31.823 -0.032 0.000 0.967 108 V HN 1.160 nan 8.190 nan 0.000 0.479 109 G N 3.110 111.812 108.800 -0.165 0.000 2.673 109 G HA2 0.531 4.520 3.960 0.049 0.000 0.208 109 G HA3 0.531 4.520 3.960 0.049 0.000 0.208 109 G C 0.345 174.766 174.900 -0.798 0.000 1.128 109 G CA 0.744 45.677 45.100 -0.280 0.000 0.805 109 G HN 1.002 nan 8.290 nan 0.000 0.526 110 A N -0.867 121.375 122.820 -0.965 0.000 2.587 110 A HA 0.767 5.116 4.320 0.049 0.000 0.293 110 A C -0.989 176.029 177.584 -0.943 0.000 1.087 110 A CA -0.393 50.585 52.037 -1.764 0.000 0.692 110 A CB 1.400 19.576 19.000 -1.374 0.000 1.291 110 A HN 0.065 nan 8.150 nan 0.000 0.407 111 T N 1.726 115.804 114.554 -0.793 0.000 2.848 111 T HA 0.628 5.008 4.350 0.049 0.000 0.285 111 T C -0.176 174.522 174.700 -0.004 0.000 0.995 111 T CA -0.159 61.805 62.100 -0.227 0.000 0.970 111 T CB 0.898 69.724 68.868 -0.070 0.000 0.976 111 T HN 0.905 nan 8.240 nan 0.000 0.441 112 I N -0.224 120.342 120.570 -0.007 0.000 2.797 112 I HA 0.690 4.889 4.170 0.049 0.000 0.307 112 I C 0.846 176.983 176.117 0.035 0.000 1.033 112 I CA -1.010 60.320 61.300 0.049 0.000 1.071 112 I CB 2.339 40.365 38.000 0.043 0.000 1.255 112 I HN 0.652 nan 8.210 nan 0.000 0.445 113 T N -0.078 114.501 114.554 0.042 0.000 3.001 113 T HA 0.632 5.011 4.350 0.049 0.000 0.251 113 T C 0.653 175.367 174.700 0.024 0.000 1.040 113 T CA 0.183 62.300 62.100 0.028 0.000 0.985 113 T CB 0.283 69.170 68.868 0.031 0.000 1.011 113 T HN 1.176 nan 8.240 nan 0.000 0.509 114 G N 0.687 109.505 108.800 0.029 0.000 2.348 114 G HA2 0.491 4.481 3.960 0.049 0.000 0.296 114 G HA3 0.491 4.481 3.960 0.049 0.000 0.296 114 G C -1.953 172.968 174.900 0.034 0.000 1.258 114 G CA -0.572 44.550 45.100 0.036 0.000 0.868 114 G HN 0.794 nan 8.290 nan 0.000 0.488 115 H N -1.791 117.221 119.070 -0.097 0.000 3.046 115 H HA 0.704 5.289 4.556 0.049 0.000 0.361 115 H C -1.318 173.930 175.328 -0.132 0.000 1.235 115 H CA -0.433 55.482 56.048 -0.221 0.000 1.146 115 H CB 1.484 31.046 29.762 -0.333 0.000 1.859 115 H HN 1.232 nan 8.280 nan 0.000 0.548 116 V N -0.204 119.578 119.914 -0.220 0.000 2.715 116 V HA 0.582 4.732 4.120 0.049 0.000 0.310 116 V C -0.231 175.763 176.094 -0.168 0.000 1.054 116 V CA -0.939 61.218 62.300 -0.238 0.000 0.928 116 V CB 1.917 33.643 31.823 -0.163 0.000 1.007 116 V HN 0.827 nan 8.190 nan 0.000 0.437 117 E N 3.786 123.894 120.200 -0.153 0.000 2.145 117 E HA 0.576 4.956 4.350 0.049 0.000 0.270 117 E C -1.033 175.473 176.600 -0.156 0.000 0.906 117 E CA -0.551 55.798 56.400 -0.085 0.000 0.761 117 E CB 2.184 31.884 29.700 0.001 0.000 1.116 117 E HN 0.629 nan 8.360 nan 0.000 0.408 118 L N 3.790 124.885 121.223 -0.213 0.000 2.421 118 L HA 0.416 4.785 4.340 0.049 0.000 0.263 118 L C -1.954 174.841 176.870 -0.126 0.000 1.122 118 L CA -2.169 52.522 54.840 -0.249 0.000 0.804 118 L CB 0.144 41.976 42.059 -0.379 0.000 1.150 118 L HN 0.273 nan 8.230 nan 0.000 0.457 119 P HA 0.013 nan 4.420 nan 0.000 0.268 119 P C -1.131 176.153 177.300 -0.027 0.000 1.208 119 P CA -0.168 62.911 63.100 -0.035 0.000 0.777 119 P CB 0.284 31.980 31.700 -0.007 0.000 0.875 120 Q N 1.506 121.299 119.800 -0.013 0.000 3.026 120 Q HA 0.193 4.563 4.340 0.049 0.000 0.258 120 Q C -0.394 175.618 176.000 0.020 0.000 1.388 120 Q CA 0.293 56.094 55.803 -0.003 0.000 1.000 120 Q CB -0.166 28.571 28.738 -0.003 0.000 1.634 120 Q HN 0.333 nan 8.270 nan 0.000 0.571 121 D N 0.591 121.012 120.400 0.035 0.000 2.738 121 D HA 0.042 4.711 4.640 0.049 0.000 0.218 121 D C -0.073 176.291 176.300 0.105 0.000 1.345 121 D CA -0.174 53.862 54.000 0.061 0.000 0.943 121 D CB 1.264 42.092 40.800 0.047 0.000 1.514 121 D HN 0.216 nan 8.370 nan 0.000 0.585 122 E N 1.690 121.983 120.200 0.155 0.000 2.107 122 E HA -0.073 4.307 4.350 0.049 0.000 0.191 122 E C 1.868 178.616 176.600 0.247 0.000 0.982 122 E CA 1.014 57.601 56.400 0.312 0.000 0.809 122 E CB 0.256 30.193 29.700 0.395 0.000 0.756 122 E HN 0.546 nan 8.360 nan 0.000 0.459 123 A N 1.344 124.221 122.820 0.095 0.000 1.877 123 A HA -0.272 4.078 4.320 0.049 0.000 0.216 123 A C 2.067 179.686 177.584 0.058 0.000 1.186 123 A CA 1.464 53.510 52.037 0.014 0.000 0.620 123 A CB -0.460 18.539 19.000 -0.001 0.000 0.822 123 A HN 0.172 nan 8.150 nan 0.000 0.443 124 Q N -0.703 119.152 119.800 0.092 0.000 2.084 124 Q HA -0.102 4.267 4.340 0.049 0.000 0.202 124 Q C 2.073 178.182 176.000 0.181 0.000 0.978 124 Q CA 1.488 57.361 55.803 0.117 0.000 0.844 124 Q CB -0.299 28.491 28.738 0.088 0.000 0.898 124 Q HN 0.757 nan 8.270 nan 0.000 0.426 125 I N 0.513 121.196 120.570 0.187 0.000 2.226 125 I HA -0.290 3.909 4.170 0.049 0.000 0.245 125 I C 2.432 178.781 176.117 0.386 0.000 1.100 125 I CA 0.991 62.428 61.300 0.228 0.000 1.374 125 I CB -0.415 37.657 38.000 0.120 0.000 1.057 125 I HN 0.159 nan 8.210 nan 0.000 0.413 126 A N 0.796 123.848 122.820 0.387 0.000 1.877 126 A HA -0.193 4.156 4.320 0.049 0.000 0.216 126 A C 2.556 180.234 177.584 0.157 0.000 1.186 126 A CA 1.987 54.103 52.037 0.132 0.000 0.620 126 A CB -0.957 17.687 19.000 -0.592 0.000 0.822 126 A HN 0.431 nan 8.150 nan 0.000 0.443 127 A N -1.866 121.034 122.820 0.134 0.000 1.933 127 A HA -0.185 4.164 4.320 0.049 0.000 0.218 127 A C 2.007 179.747 177.584 0.260 0.000 1.175 127 A CA 1.544 53.684 52.037 0.172 0.000 0.628 127 A CB -0.881 18.193 19.000 0.122 0.000 0.814 127 A HN 0.831 nan 8.150 nan 0.000 0.444 128 W N 0.244 121.624 121.300 0.133 0.000 2.379 128 W HA -0.125 4.564 4.660 0.049 0.000 0.307 128 W C 1.953 178.591 176.519 0.198 0.000 1.200 128 W CA 1.713 59.138 57.345 0.134 0.000 1.297 128 W CB -0.208 29.311 29.460 0.097 0.000 1.140 128 W HN 0.316 nan 8.180 nan 0.000 0.507 129 L N 0.866 122.478 121.223 0.648 0.000 2.083 129 L HA -0.150 4.219 4.340 0.049 0.000 0.209 129 L C 2.414 179.667 176.870 0.637 0.000 1.083 129 L CA 2.123 57.346 54.840 0.638 0.000 0.752 129 L CB -0.854 41.630 42.059 0.708 0.000 0.899 129 L HN 0.052 nan 8.230 nan 0.000 0.433 130 A N -0.861 122.273 122.820 0.523 0.000 1.940 130 A HA -0.160 4.189 4.320 0.049 0.000 0.219 130 A C 2.142 179.941 177.584 0.357 0.000 1.176 130 A CA 2.164 54.448 52.037 0.411 0.000 0.631 130 A CB -0.785 18.399 19.000 0.307 0.000 0.814 130 A HN 0.355 nan 8.150 nan 0.000 0.446 131 V N -0.432 119.589 119.914 0.178 0.000 2.685 131 V HA -0.080 4.070 4.120 0.049 0.000 0.244 131 V C 1.542 177.576 176.094 -0.100 0.000 1.054 131 V CA 1.931 64.250 62.300 0.031 0.000 1.076 131 V CB -0.633 31.134 31.823 -0.092 0.000 0.725 131 V HN 0.659 nan 8.190 nan 0.000 0.467 132 N N -0.722 117.756 118.700 -0.371 0.000 2.197 132 N HA 0.451 5.221 4.740 0.049 0.000 0.201 132 N C 0.536 175.723 175.510 -0.538 0.000 1.148 132 N CA 0.624 53.240 53.050 -0.723 0.000 0.883 132 N CB 1.429 38.798 38.487 -1.864 0.000 1.012 132 N HN 0.499 nan 8.380 nan 0.000 0.507 133 G N 0.877 109.472 108.800 -0.341 0.000 2.566 133 G HA2 -0.158 3.831 3.960 0.049 0.000 0.599 133 G HA3 -0.158 3.831 3.960 0.049 0.000 0.599 133 G C -2.927 171.866 174.900 -0.179 0.000 1.292 133 G CA -1.292 43.340 45.100 -0.780 0.000 0.922 133 G HN -0.137 nan 8.290 nan 0.000 0.514 134 P HA 0.357 nan 4.420 nan 0.000 0.265 134 P C -0.098 177.310 177.300 0.180 0.000 1.187 134 P CA -0.129 63.029 63.100 0.097 0.000 0.766 134 P CB 0.842 32.584 31.700 0.071 0.000 0.820 135 V N 2.604 122.626 119.914 0.179 0.000 2.540 135 V HA 0.541 4.690 4.120 0.049 0.000 0.302 135 V C 0.241 176.367 176.094 0.054 0.000 1.035 135 V CA -1.001 61.361 62.300 0.104 0.000 0.873 135 V CB 1.604 33.458 31.823 0.053 0.000 0.992 135 V HN 0.623 nan 8.190 nan 0.000 0.428 136 A N 4.872 127.739 122.820 0.079 0.000 2.454 136 A HA 0.638 4.988 4.320 0.049 0.000 0.260 136 A C -0.130 177.447 177.584 -0.011 0.000 1.106 136 A CA -0.096 51.982 52.037 0.068 0.000 0.780 136 A CB 0.263 19.381 19.000 0.195 0.000 1.044 136 A HN 1.498 nan 8.150 nan 0.000 0.498 137 V N 0.019 119.891 119.914 -0.069 0.000 2.709 137 V HA 0.861 5.011 4.120 0.049 0.000 0.308 137 V C 0.146 176.163 176.094 -0.129 0.000 1.062 137 V CA -0.541 61.694 62.300 -0.109 0.000 0.901 137 V CB 1.053 32.777 31.823 -0.164 0.000 1.003 137 V HN 1.548 nan 8.190 nan 0.000 0.425 138 A N 3.834 126.586 122.820 -0.113 0.000 2.354 138 A HA 0.873 5.223 4.320 0.049 0.000 0.269 138 A C 0.090 177.597 177.584 -0.128 0.000 1.109 138 A CA 0.118 52.082 52.037 -0.121 0.000 0.800 138 A CB 0.837 19.787 19.000 -0.084 0.000 1.045 138 A HN 2.277 nan 8.150 nan 0.000 0.489 139 V N -0.582 119.235 119.914 -0.162 0.000 3.078 139 V HA 0.588 4.737 4.120 0.049 0.000 0.311 139 V C -0.772 175.208 176.094 -0.190 0.000 1.138 139 V CA -1.055 61.144 62.300 -0.169 0.000 1.007 139 V CB 2.006 33.689 31.823 -0.234 0.000 1.045 139 V HN 0.756 nan 8.190 nan 0.000 0.432 140 D N 2.059 122.360 120.400 -0.164 0.000 2.365 140 D HA 0.586 5.255 4.640 0.049 0.000 0.237 140 D C 0.569 176.625 176.300 -0.406 0.000 1.190 140 D CA 0.367 54.256 54.000 -0.185 0.000 0.867 140 D CB 1.542 42.297 40.800 -0.076 0.000 1.050 140 D HN 0.978 nan 8.370 nan 0.000 0.491 141 A N 2.913 125.382 122.820 -0.584 0.000 2.465 141 A HA 0.076 4.426 4.320 0.049 0.000 0.255 141 A C 1.839 179.185 177.584 -0.397 0.000 1.274 141 A CA 0.252 51.618 52.037 -1.118 0.000 0.920 141 A CB -0.176 18.100 19.000 -1.207 0.000 1.033 141 A HN 0.519 nan 8.150 nan 0.000 0.516 142 S N 0.599 116.194 115.700 -0.176 0.000 2.400 142 S HA -0.170 4.329 4.470 0.049 0.000 0.232 142 S C 1.708 176.369 174.600 0.102 0.000 1.025 142 S CA 1.654 59.840 58.200 -0.023 0.000 0.993 142 S CB -0.731 62.459 63.200 -0.017 0.000 0.808 142 S HN 1.007 nan 8.310 nan 0.000 0.478 143 S N -1.094 114.713 115.700 0.178 0.000 2.660 143 S HA 0.206 4.706 4.470 0.049 0.000 0.227 143 S C 0.245 175.189 174.600 0.574 0.000 0.948 143 S CA -0.691 57.700 58.200 0.318 0.000 0.948 143 S CB -0.697 62.671 63.200 0.280 0.000 0.779 143 S HN 0.642 nan 8.310 nan 0.000 0.487 144 W N 1.000 122.469 121.300 0.281 0.000 3.316 144 W HA 0.490 5.171 4.660 0.035 0.000 0.327 144 W C 1.432 178.323 176.519 0.620 0.000 1.232 144 W CA -1.102 56.525 57.345 0.470 0.000 1.805 144 W CB -0.502 29.268 29.460 0.517 0.000 1.090 144 W HN 0.306 nan 8.180 nan 0.000 0.654 145 M N -0.272 119.676 119.600 0.579 0.000 2.296 145 M HA -0.033 4.476 4.480 0.049 0.000 0.265 145 M C 1.509 178.044 176.300 0.392 0.000 1.064 145 M CA 1.551 57.103 55.300 0.420 0.000 1.109 145 M CB -1.871 30.850 32.600 0.202 0.000 1.396 145 M HN 0.065 nan 8.290 nan 0.000 0.430 146 T N -4.252 110.500 114.554 0.331 0.000 3.182 146 T HA 0.123 4.502 4.350 0.049 0.000 0.277 146 T C -0.038 174.738 174.700 0.126 0.000 1.013 146 T CA -0.560 61.656 62.100 0.195 0.000 0.900 146 T CB -0.763 68.176 68.868 0.118 0.000 1.098 146 T HN 0.177 nan 8.240 nan 0.000 0.543 147 Y N 3.118 123.453 120.300 0.058 0.000 2.544 147 Y HA 0.329 4.900 4.550 0.035 0.000 0.330 147 Y C 1.351 177.006 175.900 -0.408 0.000 1.136 147 Y CA 0.605 58.597 58.100 -0.180 0.000 1.417 147 Y CB 0.991 39.309 38.460 -0.238 0.000 1.229 147 Y HN 0.316 nan 8.280 nan 0.000 0.532 148 T N 1.453 115.441 114.554 -0.943 0.000 2.975 148 T HA 0.604 4.984 4.350 0.049 0.000 0.261 148 T C 0.476 174.621 174.700 -0.925 0.000 0.984 148 T CA 0.172 61.813 62.100 -0.766 0.000 0.911 148 T CB 0.179 68.811 68.868 -0.392 0.000 1.127 148 T HN 1.066 nan 8.240 nan 0.000 0.514 149 G N -0.984 106.962 108.800 -1.424 0.000 2.336 149 G HA2 0.547 4.536 3.960 0.049 0.000 0.300 149 G HA3 0.547 4.536 3.960 0.049 0.000 0.300 149 G C -0.144 174.440 174.900 -0.526 0.000 1.375 149 G CA -0.029 44.555 45.100 -0.860 0.000 0.885 149 G HN 1.460 nan 8.290 nan 0.000 0.599 150 G N -2.306 106.373 108.800 -0.202 0.000 2.710 150 G HA2 0.306 4.296 3.960 0.049 0.000 0.668 150 G HA3 0.306 4.296 3.960 0.049 0.000 0.668 150 G C -0.485 174.434 174.900 0.032 0.000 1.320 150 G CA 0.082 45.135 45.100 -0.080 0.000 0.860 150 G HN 1.805 nan 8.290 nan 0.000 0.538 151 V N 1.399 121.312 119.914 -0.001 0.000 2.364 151 V HA 0.538 4.688 4.120 0.049 0.000 0.272 151 V C 1.058 177.194 176.094 0.070 0.000 1.036 151 V CA -0.050 62.260 62.300 0.016 0.000 0.880 151 V CB 1.404 33.240 31.823 0.022 0.000 0.991 151 V HN 0.835 nan 8.190 nan 0.000 0.460 152 M N 4.916 124.555 119.600 0.065 0.000 2.217 152 M HA 0.162 4.671 4.480 0.049 0.000 0.352 152 M C 0.982 177.339 176.300 0.094 0.000 1.376 152 M CA 0.268 55.612 55.300 0.073 0.000 1.107 152 M CB 1.029 33.622 32.600 -0.012 0.000 1.723 152 M HN 0.880 nan 8.290 nan 0.000 0.461 153 T N -1.493 113.119 114.554 0.097 0.000 3.003 153 T HA 0.180 4.560 4.350 0.049 0.000 0.261 153 T C 0.497 175.257 174.700 0.099 0.000 1.003 153 T CA 0.254 62.412 62.100 0.097 0.000 0.917 153 T CB -0.110 68.805 68.868 0.078 0.000 1.084 153 T HN 0.679 nan 8.240 nan 0.000 0.522 154 S N 0.415 116.180 115.700 0.108 0.000 2.617 154 S HA 0.347 4.846 4.470 0.049 0.000 0.237 154 S C 0.215 174.898 174.600 0.139 0.000 1.142 154 S CA -0.770 57.495 58.200 0.110 0.000 1.167 154 S CB -0.953 62.301 63.200 0.091 0.000 1.068 154 S HN 0.495 nan 8.310 nan 0.000 0.470 155 c N 2.452 121.155 118.600 0.171 0.000 2.596 155 c HA 0.333 4.933 4.570 0.049 0.000 0.414 155 c C 0.921 175.118 174.090 0.178 0.000 1.396 155 c CA 0.147 56.615 56.329 0.232 0.000 1.698 155 c CB -0.997 41.692 42.510 0.299 0.000 2.572 155 c HN 0.610 nan 8.230 nan 0.000 0.604 156 V N 8.101 128.116 119.914 0.168 0.000 2.485 156 V HA 0.150 4.300 4.120 0.049 0.000 0.287 156 V C 0.665 176.811 176.094 0.087 0.000 1.022 156 V CA 0.820 63.185 62.300 0.109 0.000 1.067 156 V CB 1.020 32.899 31.823 0.092 0.000 0.967 156 V HN 0.999 nan 8.190 nan 0.000 0.479 157 S N 4.839 120.581 115.700 0.070 0.000 2.150 157 S HA 0.393 4.892 4.470 0.049 0.000 0.171 157 S C 0.502 175.121 174.600 0.032 0.000 1.620 157 S CA -0.665 57.567 58.200 0.054 0.000 1.190 157 S CB 0.461 63.703 63.200 0.069 0.000 1.102 157 S HN 0.882 nan 8.310 nan 0.000 0.464 158 E N 0.930 121.140 120.200 0.016 0.000 2.441 158 E HA 0.126 4.506 4.350 0.049 0.000 0.207 158 E C 0.116 176.714 176.600 -0.004 0.000 0.803 158 E CA 0.106 56.511 56.400 0.009 0.000 1.240 158 E CB 0.503 30.210 29.700 0.013 0.000 1.233 158 E HN 0.341 nan 8.360 nan 0.000 0.590 159 Q N 1.157 120.948 119.800 -0.016 0.000 2.275 159 Q HA 0.290 4.659 4.340 0.049 0.000 0.258 159 Q C -1.732 174.242 176.000 -0.042 0.000 0.960 159 Q CA -0.151 55.636 55.803 -0.026 0.000 0.801 159 Q CB 1.344 30.067 28.738 -0.025 0.000 1.302 159 Q HN 0.053 nan 8.270 nan 0.000 0.433 160 L N 4.108 125.305 121.223 -0.043 0.000 2.584 160 L HA 0.157 4.526 4.340 0.049 0.000 0.272 160 L C 0.202 177.041 176.870 -0.051 0.000 1.195 160 L CA 0.658 55.464 54.840 -0.056 0.000 0.920 160 L CB 0.233 42.261 42.059 -0.052 0.000 1.173 160 L HN 0.819 nan 8.230 nan 0.000 0.489 161 D N -0.587 119.781 120.400 -0.053 0.000 2.497 161 D HA 0.099 4.768 4.640 0.049 0.000 0.256 161 D C -0.032 176.290 176.300 0.037 0.000 1.273 161 D CA -0.190 53.793 54.000 -0.029 0.000 0.812 161 D CB 0.252 41.021 40.800 -0.052 0.000 1.190 161 D HN 0.434 nan 8.370 nan 0.000 0.524 162 H N -0.544 118.448 119.070 -0.130 0.000 3.046 162 H HA 0.689 5.274 4.556 0.049 0.000 0.361 162 H C -1.077 174.172 175.328 -0.132 0.000 1.235 162 H CA -0.501 55.462 56.048 -0.143 0.000 1.146 162 H CB 2.139 31.730 29.762 -0.286 0.000 1.859 162 H HN 0.069 nan 8.280 nan 0.000 0.548 163 G N 1.907 110.492 108.800 -0.359 0.000 2.513 163 G HA2 0.610 4.600 3.960 0.049 0.000 0.317 163 G HA3 0.610 4.600 3.960 0.049 0.000 0.317 163 G C -0.987 173.560 174.900 -0.588 0.000 1.277 163 G CA -0.093 44.794 45.100 -0.355 0.000 0.955 163 G HN 0.797 nan 8.290 nan 0.000 0.484 164 V N -0.348 119.324 119.914 -0.403 0.000 3.080 164 V HA 0.864 5.013 4.120 0.049 0.000 0.311 164 V C -1.500 174.511 176.094 -0.139 0.000 1.389 164 V CA -1.292 60.814 62.300 -0.323 0.000 1.049 164 V CB 1.657 33.297 31.823 -0.306 0.000 1.078 164 V HN 0.824 nan 8.190 nan 0.000 0.468 165 L N 0.931 122.113 121.223 -0.068 0.000 2.404 165 L HA 0.611 4.981 4.340 0.049 0.000 0.272 165 L C -0.789 176.128 176.870 0.078 0.000 0.980 165 L CA -0.382 54.467 54.840 0.015 0.000 0.836 165 L CB 1.391 43.475 42.059 0.042 0.000 1.238 165 L HN 0.734 nan 8.230 nan 0.000 0.408 166 L N 5.992 127.259 121.223 0.073 0.000 2.456 166 L HA 0.156 4.525 4.340 0.049 0.000 0.277 166 L C 1.047 178.090 176.870 0.289 0.000 1.124 166 L CA -0.139 54.791 54.840 0.150 0.000 0.880 166 L CB 0.978 43.051 42.059 0.024 0.000 1.192 166 L HN 0.710 nan 8.230 nan 0.000 0.463 167 V N 0.019 120.159 119.914 0.376 0.000 3.578 167 V HA 0.635 4.784 4.120 0.049 0.000 0.290 167 V C 0.621 177.029 176.094 0.524 0.000 1.376 167 V CA 0.484 63.052 62.300 0.447 0.000 1.083 167 V CB 0.096 32.162 31.823 0.406 0.000 0.911 167 V HN 0.834 nan 8.190 nan 0.000 0.433 168 G N -0.100 109.008 108.800 0.514 0.000 2.315 168 G HA2 0.531 4.520 3.960 0.049 0.000 0.294 168 G HA3 0.531 4.520 3.960 0.049 0.000 0.294 168 G C -1.607 173.595 174.900 0.504 0.000 1.300 168 G CA -0.105 45.228 45.100 0.387 0.000 0.843 168 G HN 1.147 nan 8.290 nan 0.000 0.527 169 Y N -1.713 118.660 120.300 0.122 0.000 2.713 169 Y HA 0.827 5.406 4.550 0.048 0.000 0.335 169 Y C -1.424 174.279 175.900 -0.329 0.000 1.222 169 Y CA -1.550 56.477 58.100 -0.122 0.000 1.061 169 Y CB 1.868 40.101 38.460 -0.379 0.000 1.314 169 Y HN 0.703 nan 8.280 nan 0.000 0.453 170 N N 1.192 119.582 118.700 -0.517 0.000 2.558 170 N HA 0.247 5.016 4.740 0.049 0.000 0.285 170 N C -1.201 174.053 175.510 -0.427 0.000 1.112 170 N CA -0.397 52.287 53.050 -0.610 0.000 0.857 170 N CB 1.313 39.209 38.487 -0.985 0.000 1.376 170 N HN 0.845 nan 8.380 nan 0.000 0.526 171 D N 0.504 120.812 120.400 -0.153 0.000 2.349 171 D HA -0.010 4.660 4.640 0.049 0.000 0.215 171 D C 1.327 177.560 176.300 -0.112 0.000 1.016 171 D CA 0.666 54.596 54.000 -0.117 0.000 0.870 171 D CB 0.424 41.206 40.800 -0.031 0.000 0.917 171 D HN 0.622 nan 8.370 nan 0.000 0.524 172 S N -0.512 115.113 115.700 -0.125 0.000 2.503 172 S HA 0.283 4.782 4.470 0.049 0.000 0.217 172 S C 1.187 175.746 174.600 -0.068 0.000 0.999 172 S CA -0.294 57.856 58.200 -0.083 0.000 0.914 172 S CB 0.250 63.405 63.200 -0.076 0.000 0.782 172 S HN 0.139 nan 8.310 nan 0.000 0.520 173 A N 1.409 124.174 122.820 -0.092 0.000 2.466 173 A HA 0.722 5.072 4.320 0.049 0.000 0.238 173 A C 1.670 179.257 177.584 0.006 0.000 1.074 173 A CA 0.147 52.177 52.037 -0.012 0.000 0.774 173 A CB -0.322 18.712 19.000 0.056 0.000 1.015 173 A HN 0.697 nan 8.150 nan 0.000 0.498 174 A N 1.317 124.158 122.820 0.034 0.000 1.940 174 A HA 0.133 4.483 4.320 0.049 0.000 0.219 174 A C 0.859 178.463 177.584 0.035 0.000 1.176 174 A CA 1.847 53.900 52.037 0.027 0.000 0.631 174 A CB -0.433 18.584 19.000 0.028 0.000 0.814 174 A HN 0.999 nan 8.150 nan 0.000 0.446 175 V N 1.588 121.543 119.914 0.068 0.000 2.293 175 V HA 0.268 4.417 4.120 0.049 0.000 0.275 175 V C -2.613 173.543 176.094 0.103 0.000 1.021 175 V CA -1.828 60.519 62.300 0.079 0.000 0.815 175 V CB 1.004 32.884 31.823 0.094 0.000 1.025 175 V HN 0.144 nan 8.190 nan 0.000 0.448 176 P HA 0.122 nan 4.420 nan 0.000 0.265 176 P C -1.150 176.136 177.300 -0.022 0.000 1.187 176 P CA 0.437 63.477 63.100 -0.099 0.000 0.766 176 P CB 0.124 31.740 31.700 -0.139 0.000 0.820 177 Y N -0.749 119.503 120.300 -0.079 0.000 2.581 177 Y HA 0.704 5.285 4.550 0.052 0.000 0.345 177 Y C -1.231 174.627 175.900 -0.070 0.000 1.036 177 Y CA -1.691 56.383 58.100 -0.043 0.000 1.042 177 Y CB 0.638 39.120 38.460 0.036 0.000 1.289 177 Y HN 0.313 nan 8.280 nan 0.000 0.471 178 W N 2.132 123.642 121.300 0.350 0.000 2.375 178 W HA 0.714 5.401 4.660 0.044 0.000 0.336 178 W C -0.827 175.915 176.519 0.372 0.000 1.160 178 W CA -0.704 56.834 57.345 0.322 0.000 1.266 178 W CB 1.328 30.924 29.460 0.225 0.000 1.195 178 W HN 0.356 nan 8.180 nan 0.000 0.599 179 I N 3.701 124.641 120.570 0.616 0.000 2.354 179 I HA 0.392 4.591 4.170 0.049 0.000 0.292 179 I C -0.363 175.995 176.117 0.402 0.000 0.989 179 I CA -0.665 60.892 61.300 0.428 0.000 1.188 179 I CB 0.738 38.937 38.000 0.331 0.000 1.342 179 I HN 0.146 nan 8.210 nan 0.000 0.457 180 I N 5.982 126.754 120.570 0.338 0.000 2.466 180 I HA 0.303 4.503 4.170 0.049 0.000 0.289 180 I C -0.194 176.060 176.117 0.228 0.000 1.026 180 I CA -0.805 60.645 61.300 0.250 0.000 1.078 180 I CB 2.082 40.168 38.000 0.144 0.000 1.249 180 I HN 0.517 nan 8.210 nan 0.000 0.429 181 K N 5.281 125.743 120.400 0.105 0.000 2.276 181 K HA 0.242 4.591 4.320 0.049 0.000 0.285 181 K C -0.485 175.954 176.600 -0.269 0.000 1.062 181 K CA -0.339 55.770 56.287 -0.297 0.000 0.918 181 K CB 0.661 33.060 32.500 -0.167 0.000 1.055 181 K HN 0.484 nan 8.250 nan 0.000 0.477 182 N N 0.677 119.163 118.700 -0.355 0.000 2.478 182 N HA 0.180 4.950 4.740 0.049 0.000 0.275 182 N C -0.585 174.681 175.510 -0.406 0.000 1.221 182 N CA -0.388 52.396 53.050 -0.444 0.000 0.979 182 N CB 1.443 39.505 38.487 -0.709 0.000 1.202 182 N HN 0.555 nan 8.380 nan 0.000 0.564 183 S N -0.227 115.175 115.700 -0.496 0.000 2.592 183 S HA 0.283 4.782 4.470 0.049 0.000 0.243 183 S C -0.608 173.905 174.600 -0.145 0.000 1.160 183 S CA -0.679 57.304 58.200 -0.361 0.000 1.145 183 S CB -0.462 62.428 63.200 -0.517 0.000 0.909 183 S HN 0.507 nan 8.310 nan 0.000 0.487 184 W N 3.363 124.495 121.300 -0.280 0.000 2.390 184 W HA 0.392 5.075 4.660 0.039 0.000 0.397 184 W C 0.802 177.285 176.519 -0.059 0.000 0.839 184 W CA -0.363 56.836 57.345 -0.244 0.000 2.576 184 W CB -1.347 27.851 29.460 -0.437 0.000 1.346 184 W HN 0.690 nan 8.180 nan 0.000 0.708 185 T N -3.396 111.234 114.554 0.126 0.000 0.541 185 T HA -0.278 4.102 4.350 0.049 0.000 0.774 185 T C 0.964 175.770 174.700 0.178 0.000 0.992 185 T CA 1.081 63.255 62.100 0.124 0.000 4.077 185 T CB -0.779 68.164 68.868 0.126 0.000 2.303 185 T HN 0.298 nan 8.240 nan 0.000 0.398 186 T N -1.686 112.955 114.554 0.144 0.000 3.118 186 T HA 0.112 4.492 4.350 0.049 0.000 0.260 186 T C 1.666 176.465 174.700 0.165 0.000 1.139 186 T CA 1.315 63.510 62.100 0.158 0.000 1.085 186 T CB -0.120 68.823 68.868 0.125 0.000 0.934 186 T HN 0.719 nan 8.240 nan 0.000 0.518 187 Q N -0.179 119.725 119.800 0.174 0.000 2.311 187 Q HA 0.228 4.597 4.340 0.049 0.000 0.203 187 Q C 0.191 176.313 176.000 0.203 0.000 0.954 187 Q CA 0.340 56.234 55.803 0.152 0.000 0.885 187 Q CB -0.109 28.707 28.738 0.130 0.000 0.963 187 Q HN 0.827 nan 8.270 nan 0.000 0.471 188 W N 0.451 121.823 121.300 0.121 0.000 2.315 188 W HA 0.428 5.115 4.660 0.044 0.000 0.316 188 W C 1.088 177.707 176.519 0.166 0.000 1.211 188 W CA 0.908 58.359 57.345 0.177 0.000 1.201 188 W CB 0.345 29.988 29.460 0.305 0.000 1.184 188 W HN 0.344 nan 8.180 nan 0.000 0.544 189 G N 3.880 112.200 108.800 -0.799 0.000 2.596 189 G HA2 -0.334 3.655 3.960 0.049 0.000 0.295 189 G HA3 -0.334 3.655 3.960 0.049 0.000 0.295 189 G C -0.399 174.338 174.900 -0.272 0.000 1.240 189 G CA 0.359 45.009 45.100 -0.750 0.000 0.985 189 G HN 0.687 nan 8.290 nan 0.000 0.555 190 E N 1.718 121.881 120.200 -0.061 0.000 1.998 190 E HA 0.399 4.779 4.350 0.049 0.000 0.257 190 E C -0.023 176.665 176.600 0.147 0.000 1.038 190 E CA -0.165 56.240 56.400 0.007 0.000 0.869 190 E CB 0.514 30.225 29.700 0.019 0.000 1.135 190 E HN 0.416 nan 8.360 nan 0.000 0.430 191 E N 1.305 121.575 120.200 0.116 0.000 2.440 191 E HA -0.275 4.104 4.350 0.049 0.000 0.246 191 E C 0.791 177.561 176.600 0.284 0.000 1.165 191 E CA 1.198 57.708 56.400 0.183 0.000 0.726 191 E CB -1.558 28.242 29.700 0.167 0.000 1.271 191 E HN 1.062 nan 8.360 nan 0.000 0.397 192 G N -1.715 107.247 108.800 0.270 0.000 2.176 192 G HA2 -0.333 3.657 3.960 0.049 0.000 0.232 192 G HA3 -0.333 3.657 3.960 0.049 0.000 0.232 192 G C -0.066 174.899 174.900 0.108 0.000 0.986 192 G CA 0.255 45.497 45.100 0.238 0.000 0.643 192 G HN 0.260 nan 8.290 nan 0.000 0.522 193 Y N -0.429 120.009 120.300 0.230 0.000 2.496 193 Y HA 0.780 5.359 4.550 0.047 0.000 0.331 193 Y C 0.468 176.446 175.900 0.130 0.000 1.140 193 Y CA -0.883 57.322 58.100 0.175 0.000 1.166 193 Y CB 1.789 40.307 38.460 0.097 0.000 1.249 193 Y HN 0.245 nan 8.280 nan 0.000 0.479 194 I N 2.052 122.711 120.570 0.148 0.000 2.545 194 I HA 0.517 4.717 4.170 0.049 0.000 0.292 194 I C -1.183 174.857 176.117 -0.129 0.000 1.040 194 I CA -0.921 60.233 61.300 -0.244 0.000 1.068 194 I CB 1.287 38.772 38.000 -0.859 0.000 1.251 194 I HN 0.617 nan 8.210 nan 0.000 0.424 195 R N 7.918 128.337 120.500 -0.135 0.000 2.229 195 R HA 0.558 4.927 4.340 0.049 0.000 0.328 195 R C -0.608 175.647 176.300 -0.075 0.000 1.009 195 R CA -0.556 55.502 56.100 -0.069 0.000 0.864 195 R CB 1.315 31.451 30.300 -0.273 0.000 1.085 195 R HN 0.597 nan 8.270 nan 0.000 0.453 196 I N -0.728 119.893 120.570 0.085 0.000 2.562 196 I HA 0.643 4.843 4.170 0.049 0.000 0.301 196 I C 0.145 176.423 176.117 0.268 0.000 1.003 196 I CA -1.140 60.240 61.300 0.134 0.000 1.127 196 I CB 1.921 40.022 38.000 0.168 0.000 1.304 196 I HN 0.545 nan 8.210 nan 0.000 0.446 197 A N 4.742 127.688 122.820 0.210 0.000 2.520 197 A HA 0.166 4.516 4.320 0.049 0.000 0.235 197 A C 0.015 177.728 177.584 0.215 0.000 1.065 197 A CA -0.004 52.148 52.037 0.192 0.000 0.764 197 A CB 0.193 19.276 19.000 0.139 0.000 1.002 197 A HN 0.862 nan 8.150 nan 0.000 0.502 198 K N 1.055 121.495 120.400 0.066 0.000 2.244 198 K HA 0.537 4.887 4.320 0.049 0.000 0.260 198 K C 0.636 177.218 176.600 -0.030 0.000 0.951 198 K CA 0.198 56.429 56.287 -0.093 0.000 0.826 198 K CB 0.859 32.981 32.500 -0.630 0.000 1.108 198 K HN 1.568 nan 8.250 nan 0.000 0.433 199 G N 1.904 110.751 108.800 0.078 0.000 2.211 199 G HA2 -0.244 3.746 3.960 0.049 0.000 0.201 199 G HA3 -0.244 3.746 3.960 0.049 0.000 0.201 199 G C 0.203 175.156 174.900 0.088 0.000 0.997 199 G CA 0.274 45.410 45.100 0.059 0.000 0.652 199 G HN 0.758 nan 8.290 nan 0.000 0.500 200 S N -0.147 115.625 115.700 0.120 0.000 2.754 200 S HA 0.393 4.893 4.470 0.049 0.000 0.247 200 S C 0.622 175.295 174.600 0.121 0.000 1.031 200 S CA 0.729 58.992 58.200 0.105 0.000 1.014 200 S CB 0.198 63.455 63.200 0.095 0.000 0.918 200 S HN 1.174 nan 8.310 nan 0.000 0.519 201 N N 2.848 121.639 118.700 0.150 0.000 2.708 201 N HA -0.171 4.598 4.740 0.049 0.000 0.251 201 N C -0.594 174.999 175.510 0.138 0.000 1.017 201 N CA 0.533 53.667 53.050 0.140 0.000 0.742 201 N CB -1.183 37.360 38.487 0.093 0.000 0.943 201 N HN 0.599 nan 8.380 nan 0.000 0.539 202 Q N -0.387 119.522 119.800 0.181 0.000 2.283 202 Q HA 0.008 4.377 4.340 0.049 0.000 0.301 202 Q C 1.269 177.379 176.000 0.184 0.000 1.063 202 Q CA 1.103 57.019 55.803 0.189 0.000 0.952 202 Q CB -0.039 28.837 28.738 0.230 0.000 1.166 202 Q HN 0.613 nan 8.270 nan 0.000 0.381 203 c N 0.918 119.622 118.600 0.173 0.000 4.320 203 c HA -0.230 4.370 4.570 0.049 0.000 0.281 203 c C 1.104 175.228 174.090 0.057 0.000 1.432 203 c CA 0.352 56.766 56.329 0.140 0.000 1.884 203 c CB -2.835 39.826 42.510 0.252 0.000 1.378 203 c HN 1.020 nan 8.230 nan 0.000 0.771 204 L N -2.939 118.319 121.223 0.058 0.000 4.040 204 L HA -0.260 4.109 4.340 0.049 0.000 0.410 204 L C 1.478 178.346 176.870 -0.003 0.000 1.187 204 L CA 0.559 55.413 54.840 0.024 0.000 0.956 204 L CB -1.857 40.203 42.059 0.002 0.000 2.022 204 L HN 0.492 nan 8.230 nan 0.000 0.897 205 V N 1.228 121.144 119.914 0.004 0.000 2.527 205 V HA -0.293 3.856 4.120 0.049 0.000 0.255 205 V C 2.434 178.454 176.094 -0.124 0.000 1.081 205 V CA 2.758 65.010 62.300 -0.081 0.000 1.092 205 V CB -0.273 31.470 31.823 -0.135 0.000 0.673 205 V HN 0.746 nan 8.190 nan 0.000 0.470 206 K N -0.665 119.706 120.400 -0.049 0.000 2.426 206 K HA -0.057 4.292 4.320 0.049 0.000 0.193 206 K C 1.852 178.428 176.600 -0.041 0.000 1.028 206 K CA 1.186 57.448 56.287 -0.041 0.000 1.047 206 K CB -0.090 32.426 32.500 0.027 0.000 0.821 206 K HN 0.569 nan 8.250 nan 0.000 0.513 207 E N 1.414 121.591 120.200 -0.038 0.000 2.107 207 E HA -0.125 4.254 4.350 0.049 0.000 0.191 207 E C -0.028 176.550 176.600 -0.038 0.000 0.982 207 E CA 0.800 57.182 56.400 -0.030 0.000 0.809 207 E CB 0.392 30.078 29.700 -0.024 0.000 0.756 207 E HN 0.393 nan 8.360 nan 0.000 0.459 208 E N -0.177 119.992 120.200 -0.052 0.000 3.284 208 E HA 0.352 4.731 4.350 0.049 0.000 0.277 208 E C -1.734 174.833 176.600 -0.056 0.000 1.218 208 E CA -0.362 56.011 56.400 -0.045 0.000 0.925 208 E CB 1.049 30.725 29.700 -0.040 0.000 1.409 208 E HN 0.210 nan 8.360 nan 0.000 0.388 209 A N 1.712 124.488 122.820 -0.075 0.000 2.292 209 A HA 0.790 5.140 4.320 0.049 0.000 0.319 209 A C -0.271 177.253 177.584 -0.100 0.000 1.206 209 A CA -0.229 51.746 52.037 -0.103 0.000 0.835 209 A CB 1.050 19.958 19.000 -0.152 0.000 1.164 209 A HN 0.460 nan 8.150 nan 0.000 0.505 210 S N 0.658 116.320 115.700 -0.062 0.000 2.615 210 S HA 0.834 5.334 4.470 0.049 0.000 0.269 210 S C -0.690 173.863 174.600 -0.079 0.000 1.161 210 S CA -0.299 57.870 58.200 -0.052 0.000 0.817 210 S CB 1.458 64.765 63.200 0.178 0.000 1.131 210 S HN 1.620 nan 8.310 nan 0.000 0.467 211 S N -0.187 115.370 115.700 -0.238 0.000 2.536 211 S HA 0.745 5.245 4.470 0.049 0.000 0.271 211 S C -0.191 174.079 174.600 -0.550 0.000 1.134 211 S CA -0.174 57.847 58.200 -0.298 0.000 0.897 211 S CB 1.235 64.379 63.200 -0.093 0.000 1.094 211 S HN 1.704 nan 8.310 nan 0.000 0.473 212 A N 2.459 124.807 122.820 -0.787 0.000 2.492 212 A HA 0.549 4.899 4.320 0.049 0.000 0.236 212 A C -0.356 177.149 177.584 -0.131 0.000 1.078 212 A CA -0.085 51.633 52.037 -0.531 0.000 0.773 212 A CB 0.048 18.869 19.000 -0.300 0.000 1.023 212 A HN 0.922 nan 8.150 nan 0.000 0.504 213 V N 2.275 122.157 119.914 -0.054 0.000 2.487 213 V HA 0.283 4.432 4.120 0.049 0.000 0.298 213 V C 0.692 176.822 176.094 0.059 0.000 1.028 213 V CA -0.378 61.941 62.300 0.031 0.000 0.860 213 V CB 1.430 33.269 31.823 0.026 0.000 0.991 213 V HN 0.732 nan 8.190 nan 0.000 0.427 214 V N 3.169 123.136 119.914 0.089 0.000 2.672 214 V HA 0.193 4.343 4.120 0.049 0.000 0.242 214 V C 1.818 177.969 176.094 0.095 0.000 1.059 214 V CA 1.197 63.581 62.300 0.140 0.000 1.081 214 V CB -0.491 31.456 31.823 0.208 0.000 0.752 214 V HN 1.005 nan 8.190 nan 0.000 0.472 215 G N 0.000 108.830 108.800 0.049 0.000 5.446 215 G HA2 0.000 3.989 3.960 0.049 0.000 0.244 215 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 215 G CA 0.000 45.116 45.100 0.027 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925