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 2bdn_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSSSS FSVSLGDRVT ITCKATEDIY NRLAWYQQKP GSAPRLLISG DATA SEQUENCE ATSLETGVPS RFSGSGSGKD YTLSITSLQT EDVATYYCQQ FWSAPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 I N 0.726 121.336 120.570 0.066 0.000 2.365 2 I HA 0.172 4.342 4.170 0.002 0.000 0.291 2 I C -0.199 175.955 176.117 0.060 0.000 1.004 2 I CA -0.419 60.922 61.300 0.069 0.000 1.311 2 I CB 0.923 38.979 38.000 0.092 0.000 1.401 2 I HN 0.022 nan 8.210 nan 0.000 0.491 3 Q N 6.191 126.023 119.800 0.052 0.000 2.307 3 Q HA 0.534 4.875 4.340 0.002 0.000 0.262 3 Q C -0.817 175.216 176.000 0.055 0.000 0.961 3 Q CA -0.291 55.546 55.803 0.056 0.000 0.882 3 Q CB 1.843 30.611 28.738 0.049 0.000 1.264 3 Q HN 0.398 nan 8.270 nan 0.000 0.446 4 M N 1.722 121.362 119.600 0.067 0.000 2.336 4 M HA 0.547 5.028 4.480 0.002 0.000 0.342 4 M C -0.199 176.153 176.300 0.086 0.000 1.128 4 M CA -0.523 54.816 55.300 0.066 0.000 1.016 4 M CB 1.331 33.965 32.600 0.058 0.000 1.665 4 M HN 0.709 nan 8.290 nan 0.000 0.445 5 T N 0.844 115.448 114.554 0.084 0.000 2.909 5 T HA 0.695 5.045 4.350 0.002 0.000 0.299 5 T C -0.901 173.865 174.700 0.109 0.000 1.073 5 T CA -0.813 61.341 62.100 0.090 0.000 0.999 5 T CB 2.342 71.251 68.868 0.068 0.000 1.098 5 T HN 0.653 nan 8.240 nan 0.000 0.477 6 Q N 1.361 121.229 119.800 0.112 0.000 2.337 6 Q HA 0.450 4.791 4.340 0.002 0.000 0.266 6 Q C 1.401 177.451 176.000 0.084 0.000 1.023 6 Q CA -0.704 55.181 55.803 0.137 0.000 0.829 6 Q CB 2.219 31.058 28.738 0.169 0.000 1.306 6 Q HN 0.983 nan 8.270 nan 0.000 0.449 7 S N 1.243 117.005 115.700 0.104 0.000 2.406 7 S HA -0.223 4.248 4.470 0.002 0.000 0.242 7 S C 0.961 175.557 174.600 -0.006 0.000 1.079 7 S CA 1.573 59.819 58.200 0.076 0.000 1.133 7 S CB -0.148 63.141 63.200 0.149 0.000 1.005 7 S HN 0.483 nan 8.310 nan 0.000 0.443 8 S N -0.997 114.634 115.700 -0.115 0.000 2.627 8 S HA 0.587 5.058 4.470 0.002 0.000 0.283 8 S C 0.470 174.900 174.600 -0.284 0.000 1.127 8 S CA -0.151 57.886 58.200 -0.271 0.000 0.863 8 S CB 1.832 64.690 63.200 -0.571 0.000 1.121 8 S HN 0.564 nan 8.310 nan 0.000 0.479 9 S N 0.947 116.503 115.700 -0.240 0.000 2.556 9 S HA 0.394 4.865 4.470 0.002 0.000 0.216 9 S C 0.378 174.851 174.600 -0.211 0.000 0.970 9 S CA 0.096 58.193 58.200 -0.172 0.000 0.912 9 S CB 0.014 63.153 63.200 -0.101 0.000 0.790 9 S HN 0.745 nan 8.310 nan 0.000 0.504 10 S N -0.262 115.226 115.700 -0.354 0.000 2.543 10 S HA 0.725 5.196 4.470 0.002 0.000 0.274 10 S C -2.325 172.046 174.600 -0.382 0.000 1.149 10 S CA -0.621 57.420 58.200 -0.265 0.000 0.866 10 S CB 0.897 64.024 63.200 -0.122 0.000 1.111 10 S HN 0.193 nan 8.310 nan 0.000 0.457 11 F N 1.728 121.699 119.950 0.035 0.000 2.574 11 F HA 0.534 5.062 4.527 0.001 0.000 0.313 11 F C 0.142 175.974 175.800 0.053 0.000 1.130 11 F CA -0.657 57.361 58.000 0.030 0.000 0.936 11 F CB 2.352 41.357 39.000 0.008 0.000 1.219 11 F HN 0.464 nan 8.300 nan 0.000 0.445 12 S N 2.675 118.546 115.700 0.285 0.000 2.457 12 S HA 0.785 5.256 4.470 0.002 0.000 0.289 12 S C -0.363 174.322 174.600 0.141 0.000 1.163 12 S CA -0.648 57.679 58.200 0.213 0.000 1.078 12 S CB 1.386 64.719 63.200 0.221 0.000 0.987 12 S HN 0.547 nan 8.310 nan 0.000 0.482 13 V N 0.535 120.510 119.914 0.102 0.000 3.167 13 V HA 0.868 4.989 4.120 0.002 0.000 0.310 13 V C -0.518 175.584 176.094 0.013 0.000 1.207 13 V CA -0.902 61.415 62.300 0.028 0.000 1.059 13 V CB 1.886 33.709 31.823 0.001 0.000 1.079 13 V HN 0.664 nan 8.190 nan 0.000 0.446 14 S N 1.831 117.519 115.700 -0.020 0.000 2.503 14 S HA 0.718 5.189 4.470 0.002 0.000 0.301 14 S C -0.765 173.815 174.600 -0.033 0.000 1.087 14 S CA -0.564 57.621 58.200 -0.025 0.000 1.042 14 S CB 1.408 64.589 63.200 -0.032 0.000 1.043 14 S HN 0.722 nan 8.310 nan 0.000 0.489 15 L N 2.689 123.896 121.223 -0.027 0.000 2.499 15 L HA 0.336 4.677 4.340 0.002 0.000 0.273 15 L C 1.571 178.417 176.870 -0.039 0.000 1.195 15 L CA 1.678 56.501 54.840 -0.029 0.000 0.882 15 L CB -0.510 41.536 42.059 -0.021 0.000 1.133 15 L HN 1.135 nan 8.230 nan 0.000 0.483 16 G N 2.460 111.231 108.800 -0.049 0.000 2.279 16 G HA2 -0.238 3.722 3.960 0.002 0.000 0.223 16 G HA3 -0.238 3.722 3.960 0.002 0.000 0.223 16 G C 0.076 174.934 174.900 -0.069 0.000 1.015 16 G CA 0.209 45.276 45.100 -0.054 0.000 0.621 16 G HN 0.686 nan 8.290 nan 0.000 0.506 17 D N -0.052 120.302 120.400 -0.077 0.000 2.451 17 D HA 0.587 5.228 4.640 0.002 0.000 0.259 17 D C 0.563 176.789 176.300 -0.123 0.000 1.201 17 D CA -0.752 53.194 54.000 -0.091 0.000 1.028 17 D CB 0.568 41.316 40.800 -0.087 0.000 1.095 17 D HN 0.438 nan 8.370 nan 0.000 0.539 18 R N -0.331 120.089 120.500 -0.133 0.000 2.357 18 R HA 0.513 4.854 4.340 0.002 0.000 0.296 18 R C -1.349 174.830 176.300 -0.202 0.000 1.052 18 R CA -0.661 55.339 56.100 -0.166 0.000 0.988 18 R CB 0.640 30.854 30.300 -0.144 0.000 1.025 18 R HN 0.363 nan 8.270 nan 0.000 0.469 19 V N 3.146 122.913 119.914 -0.246 0.000 2.540 19 V HA 0.382 4.503 4.120 0.002 0.000 0.302 19 V C -0.396 175.516 176.094 -0.304 0.000 1.035 19 V CA -0.693 61.433 62.300 -0.289 0.000 0.873 19 V CB 2.124 33.778 31.823 -0.283 0.000 0.992 19 V HN 0.812 nan 8.190 nan 0.000 0.428 20 T N 5.830 120.201 114.554 -0.305 0.000 2.812 20 T HA 0.664 5.015 4.350 0.002 0.000 0.282 20 T C -0.497 174.116 174.700 -0.144 0.000 0.990 20 T CA -0.164 61.795 62.100 -0.235 0.000 0.960 20 T CB 0.990 69.753 68.868 -0.175 0.000 0.948 20 T HN 0.404 nan 8.240 nan 0.000 0.438 21 I N 2.716 123.200 120.570 -0.143 0.000 2.404 21 I HA 0.399 4.570 4.170 0.002 0.000 0.293 21 I C 0.208 176.389 176.117 0.107 0.000 0.992 21 I CA -0.647 60.670 61.300 0.029 0.000 1.149 21 I CB 2.057 39.995 38.000 -0.103 0.000 1.315 21 I HN 0.473 nan 8.210 nan 0.000 0.446 22 T N 4.583 119.298 114.554 0.269 0.000 2.823 22 T HA 0.345 4.696 4.350 0.002 0.000 0.279 22 T C -0.882 174.059 174.700 0.403 0.000 0.998 22 T CA -0.403 61.888 62.100 0.318 0.000 0.994 22 T CB 1.518 70.510 68.868 0.205 0.000 0.960 22 T HN 0.666 nan 8.240 nan 0.000 0.448 23 C N 3.888 123.444 119.300 0.428 0.000 2.563 23 C HA 0.817 5.278 4.460 0.002 0.000 0.314 23 C C -0.857 174.258 174.990 0.208 0.000 1.199 23 C CA -0.758 58.434 59.018 0.289 0.000 1.564 23 C CB 0.461 28.293 27.740 0.153 0.000 2.173 23 C HN 1.009 nan 8.230 nan 0.000 0.485 24 K N 4.371 124.854 120.400 0.138 0.000 2.507 24 K HA 0.707 5.028 4.320 0.002 0.000 0.252 24 K C -0.593 176.051 176.600 0.074 0.000 0.943 24 K CA -0.183 56.161 56.287 0.096 0.000 0.808 24 K CB 1.612 34.152 32.500 0.067 0.000 1.142 24 K HN 0.934 nan 8.250 nan 0.000 0.426 25 A N 2.650 125.511 122.820 0.069 0.000 2.316 25 A HA 0.221 4.542 4.320 0.002 0.000 0.284 25 A C 0.959 178.551 177.584 0.014 0.000 1.115 25 A CA -0.347 51.713 52.037 0.038 0.000 0.812 25 A CB 1.136 20.156 19.000 0.033 0.000 1.064 25 A HN 0.865 nan 8.150 nan 0.000 0.489 26 T N 0.303 114.868 114.554 0.018 0.000 2.977 26 T HA -0.002 4.349 4.350 0.002 0.000 0.271 26 T C 0.460 175.159 174.700 -0.001 0.000 1.105 26 T CA 1.748 63.857 62.100 0.015 0.000 1.116 26 T CB -0.541 68.345 68.868 0.029 0.000 0.878 26 T HN 0.871 nan 8.240 nan 0.000 0.509 27 E N -0.618 119.568 120.200 -0.023 0.000 2.409 27 E HA 0.228 4.579 4.350 0.002 0.000 0.280 27 E C -1.687 174.821 176.600 -0.154 0.000 1.079 27 E CA -1.007 55.357 56.400 -0.060 0.000 0.840 27 E CB 0.281 29.973 29.700 -0.014 0.000 1.309 27 E HN -0.179 nan 8.360 nan 0.000 0.447 28 D N 1.541 121.781 120.400 -0.267 0.000 2.525 28 D HA 0.018 4.659 4.640 0.002 0.000 0.235 28 D C 0.686 176.515 176.300 -0.785 0.000 1.137 28 D CA 0.506 54.176 54.000 -0.550 0.000 0.868 28 D CB 0.607 40.954 40.800 -0.756 0.000 1.180 28 D HN 0.549 nan 8.370 nan 0.000 0.465 29 I N 0.838 120.953 120.570 -0.759 0.000 3.966 29 I HA 0.135 4.306 4.170 0.002 0.000 0.324 29 I C -0.428 175.286 176.117 -0.671 0.000 1.517 29 I CA -0.728 60.150 61.300 -0.704 0.000 1.117 29 I CB -0.159 37.671 38.000 -0.284 0.000 1.190 29 I HN 0.175 nan 8.210 nan 0.000 0.466 30 Y N 2.575 122.569 120.300 -0.509 0.000 2.976 30 Y HA -0.311 4.240 4.550 0.002 0.000 0.204 30 Y C 0.861 176.642 175.900 -0.199 0.000 1.257 30 Y CA 1.029 58.908 58.100 -0.368 0.000 0.856 30 Y CB -2.878 35.228 38.460 -0.590 0.000 1.222 30 Y HN 0.687 nan 8.280 nan 0.000 0.442 31 N N -1.899 116.798 118.700 -0.005 0.000 2.713 31 N HA -0.300 4.441 4.740 0.002 0.000 0.251 31 N C 0.305 175.674 175.510 -0.236 0.000 1.117 31 N CA 0.812 53.851 53.050 -0.017 0.000 0.770 31 N CB -0.385 38.154 38.487 0.087 0.000 1.137 31 N HN 0.528 nan 8.380 nan 0.000 0.566 32 R N 0.893 121.143 120.500 -0.417 0.000 4.071 32 R HA 0.364 4.705 4.340 0.002 0.000 0.220 32 R C -0.791 174.921 176.300 -0.980 0.000 1.614 32 R CA -0.142 55.376 56.100 -0.969 0.000 1.505 32 R CB 0.272 30.017 30.300 -0.926 0.000 1.384 32 R HN 0.181 nan 8.270 nan 0.000 0.758 33 L N 0.182 121.089 121.223 -0.527 0.000 2.370 33 L HA 0.822 5.162 4.340 0.002 0.000 0.266 33 L C -1.244 175.594 176.870 -0.052 0.000 1.002 33 L CA -0.506 54.097 54.840 -0.395 0.000 0.818 33 L CB 2.019 43.541 42.059 -0.894 0.000 1.325 33 L HN 0.303 nan 8.230 nan 0.000 0.418 34 A N 2.848 125.595 122.820 -0.121 0.000 2.454 34 A HA 0.789 5.110 4.320 0.002 0.000 0.302 34 A C -2.118 175.257 177.584 -0.348 0.000 1.079 34 A CA -0.461 51.468 52.037 -0.180 0.000 0.731 34 A CB 0.863 19.721 19.000 -0.236 0.000 1.299 34 A HN 0.729 nan 8.150 nan 0.000 0.413 35 W N 0.110 121.282 121.300 -0.214 0.000 2.666 35 W HA 0.682 5.343 4.660 0.002 0.000 0.334 35 W C -1.145 175.212 176.519 -0.270 0.000 1.051 35 W CA 0.000 57.314 57.345 -0.052 0.000 1.224 35 W CB 1.705 31.219 29.460 0.090 0.000 1.405 35 W HN 0.636 nan 8.180 nan 0.000 0.513 36 Y N 0.914 121.520 120.300 0.511 0.000 2.536 36 Y HA 0.415 4.965 4.550 0.001 0.000 0.347 36 Y C -0.164 175.904 175.900 0.280 0.000 1.000 36 Y CA -1.393 56.909 58.100 0.337 0.000 1.051 36 Y CB 2.154 40.795 38.460 0.303 0.000 1.259 36 Y HN 0.314 nan 8.280 nan 0.000 0.468 37 Q N 2.238 122.182 119.800 0.241 0.000 2.353 37 Q HA 0.504 4.845 4.340 0.002 0.000 0.268 37 Q C -1.692 174.306 176.000 -0.003 0.000 1.045 37 Q CA -0.847 54.887 55.803 -0.115 0.000 0.811 37 Q CB 2.279 30.905 28.738 -0.187 0.000 1.305 37 Q HN 0.804 nan 8.270 nan 0.000 0.447 38 Q N 3.021 122.782 119.800 -0.064 0.000 2.289 38 Q HA 0.395 4.736 4.340 0.002 0.000 0.270 38 Q C -1.735 174.260 176.000 -0.007 0.000 1.038 38 Q CA -0.598 55.224 55.803 0.031 0.000 0.812 38 Q CB 1.873 30.711 28.738 0.167 0.000 1.300 38 Q HN 0.574 nan 8.270 nan 0.000 0.427 39 K N 4.026 124.429 120.400 0.004 0.000 2.164 39 K HA 0.334 4.655 4.320 0.002 0.000 0.258 39 K C -1.982 174.632 176.600 0.023 0.000 0.951 39 K CA -2.002 54.291 56.287 0.011 0.000 0.844 39 K CB 1.571 34.076 32.500 0.009 0.000 1.099 39 K HN 0.380 nan 8.250 nan 0.000 0.435 40 P HA -0.271 nan 4.420 nan 0.000 0.227 40 P C 0.575 177.891 177.300 0.026 0.000 1.154 40 P CA 1.481 64.602 63.100 0.035 0.000 0.879 40 P CB 0.214 31.937 31.700 0.039 0.000 0.779 41 G N -2.766 106.045 108.800 0.018 0.000 3.863 41 G HA2 0.375 4.335 3.960 0.002 0.000 0.290 41 G HA3 0.375 4.335 3.960 0.002 0.000 0.290 41 G C -0.251 174.652 174.900 0.004 0.000 1.018 41 G CA 0.223 45.330 45.100 0.012 0.000 0.824 41 G HN 0.381 nan 8.290 nan 0.000 0.507 42 S N -1.355 114.346 115.700 0.002 0.000 2.656 42 S HA 0.798 5.269 4.470 0.002 0.000 0.273 42 S C -0.139 174.454 174.600 -0.013 0.000 1.168 42 S CA -0.368 57.829 58.200 -0.005 0.000 0.817 42 S CB 1.305 64.505 63.200 -0.000 0.000 1.146 42 S HN 0.834 nan 8.310 nan 0.000 0.475 43 A N 0.922 123.730 122.820 -0.020 0.000 2.386 43 A HA 0.668 4.989 4.320 0.002 0.000 0.246 43 A C -2.580 174.994 177.584 -0.016 0.000 1.089 43 A CA -1.056 50.959 52.037 -0.036 0.000 0.790 43 A CB -1.247 17.733 19.000 -0.034 0.000 1.042 43 A HN 0.610 nan 8.150 nan 0.000 0.497 44 P HA 0.316 nan 4.420 nan 0.000 0.272 44 P C -0.517 176.858 177.300 0.125 0.000 1.223 44 P CA -0.116 63.007 63.100 0.038 0.000 0.784 44 P CB 0.488 32.134 31.700 -0.089 0.000 0.923 45 R N 2.601 123.212 120.500 0.186 0.000 2.387 45 R HA 0.445 4.786 4.340 0.002 0.000 0.314 45 R C -0.921 175.509 176.300 0.218 0.000 0.958 45 R CA -0.978 55.216 56.100 0.156 0.000 0.846 45 R CB 0.448 30.775 30.300 0.045 0.000 1.147 45 R HN 0.328 nan 8.270 nan 0.000 0.447 46 L N 5.583 126.907 121.223 0.167 0.000 2.410 46 L HA 0.152 4.493 4.340 0.002 0.000 0.273 46 L C -0.282 176.532 176.870 -0.093 0.000 1.144 46 L CA 0.607 55.405 54.840 -0.070 0.000 0.863 46 L CB 0.772 42.785 42.059 -0.077 0.000 1.140 46 L HN 0.886 nan 8.230 nan 0.000 0.463 47 L N 5.182 126.336 121.223 -0.116 0.000 2.515 47 L HA 0.379 4.720 4.340 0.002 0.000 0.202 47 L C 0.125 176.977 176.870 -0.031 0.000 1.056 47 L CA 0.126 54.912 54.840 -0.090 0.000 0.847 47 L CB 0.135 42.153 42.059 -0.068 0.000 1.131 47 L HN 0.465 nan 8.230 nan 0.000 0.484 48 I N -0.495 120.087 120.570 0.020 0.000 2.686 48 I HA 0.327 4.498 4.170 0.002 0.000 0.295 48 I C -0.770 175.362 176.117 0.026 0.000 1.114 48 I CA -0.373 60.977 61.300 0.083 0.000 1.038 48 I CB 2.395 40.540 38.000 0.242 0.000 1.238 48 I HN 0.018 nan 8.210 nan 0.000 0.420 49 S N 2.153 117.871 115.700 0.030 0.000 2.595 49 S HA 0.777 5.248 4.470 0.002 0.000 0.281 49 S C 0.408 175.091 174.600 0.138 0.000 1.117 49 S CA -0.110 58.109 58.200 0.031 0.000 0.873 49 S CB 1.878 65.022 63.200 -0.094 0.000 1.108 49 S HN 1.351 nan 8.310 nan 0.000 0.477 50 G N 0.298 109.265 108.800 0.278 0.000 2.168 50 G HA2 0.078 4.039 3.960 0.002 0.000 0.257 50 G HA3 0.078 4.039 3.960 0.002 0.000 0.257 50 G C 1.003 175.974 174.900 0.119 0.000 0.997 50 G CA 0.950 46.177 45.100 0.212 0.000 0.708 50 G HN 2.385 nan 8.290 nan 0.000 0.520 51 A N -3.884 118.994 122.820 0.097 0.000 4.219 51 A HA -0.278 4.043 4.320 0.002 0.000 0.252 51 A C 1.916 179.630 177.584 0.217 0.000 0.737 51 A CA 2.902 55.019 52.037 0.133 0.000 1.245 51 A CB -1.863 17.222 19.000 0.141 0.000 1.105 51 A HN 1.656 nan 8.150 nan 0.000 0.713 52 T N -0.850 113.801 114.554 0.162 0.000 2.964 52 T HA 0.293 4.644 4.350 0.002 0.000 0.250 52 T C 0.705 175.471 174.700 0.111 0.000 0.982 52 T CA 0.675 62.858 62.100 0.139 0.000 0.959 52 T CB 0.335 69.271 68.868 0.113 0.000 1.141 52 T HN 0.578 nan 8.240 nan 0.000 0.494 53 S N 2.658 118.418 115.700 0.100 0.000 2.515 53 S HA 0.325 4.796 4.470 0.002 0.000 0.285 53 S C -0.361 174.277 174.600 0.063 0.000 1.265 53 S CA -0.425 57.818 58.200 0.072 0.000 1.079 53 S CB 0.254 63.492 63.200 0.062 0.000 0.877 53 S HN 0.242 nan 8.310 nan 0.000 0.493 54 L N 4.350 125.604 121.223 0.051 0.000 2.276 54 L HA 0.376 4.717 4.340 0.002 0.000 0.286 54 L C 0.233 177.111 176.870 0.014 0.000 1.061 54 L CA -0.164 54.700 54.840 0.040 0.000 0.807 54 L CB 0.697 42.786 42.059 0.050 0.000 1.177 54 L HN 0.442 nan 8.230 nan 0.000 0.429 55 E N 2.178 122.372 120.200 -0.009 0.000 2.413 55 E HA 0.005 4.355 4.350 0.002 0.000 0.263 55 E C 1.156 177.747 176.600 -0.016 0.000 1.015 55 E CA 0.748 57.135 56.400 -0.022 0.000 0.916 55 E CB 1.187 30.861 29.700 -0.043 0.000 0.947 55 E HN 0.862 nan 8.360 nan 0.000 0.440 56 T N 0.466 115.013 114.554 -0.010 0.000 2.565 56 T HA -0.217 4.134 4.350 0.002 0.000 0.265 56 T C 1.662 176.358 174.700 -0.008 0.000 1.082 56 T CA 1.437 63.535 62.100 -0.004 0.000 1.173 56 T CB -0.678 68.188 68.868 -0.003 0.000 0.864 56 T HN 0.552 nan 8.240 nan 0.000 0.425 57 G N 1.184 109.975 108.800 -0.015 0.000 2.916 57 G HA2 0.332 4.293 3.960 0.002 0.000 0.205 57 G HA3 0.332 4.293 3.960 0.002 0.000 0.205 57 G C 0.196 175.076 174.900 -0.033 0.000 1.163 57 G CA -0.141 44.948 45.100 -0.018 0.000 0.821 57 G HN 0.573 nan 8.290 nan 0.000 0.515 58 V N 1.281 121.170 119.914 -0.043 0.000 2.407 58 V HA 0.250 4.371 4.120 0.002 0.000 0.278 58 V C -1.882 174.208 176.094 -0.007 0.000 1.037 58 V CA -1.806 60.445 62.300 -0.083 0.000 0.900 58 V CB 1.852 33.592 31.823 -0.137 0.000 0.983 58 V HN 0.018 nan 8.190 nan 0.000 0.459 59 P HA 0.003 nan 4.420 nan 0.000 0.264 59 P C 0.951 178.373 177.300 0.204 0.000 1.183 59 P CA 0.257 63.446 63.100 0.149 0.000 0.763 59 P CB 0.519 32.371 31.700 0.252 0.000 0.807 60 S N 3.858 119.635 115.700 0.128 0.000 2.469 60 S HA -0.218 4.253 4.470 0.002 0.000 0.238 60 S C 1.462 176.123 174.600 0.102 0.000 0.998 60 S CA 0.731 58.992 58.200 0.102 0.000 0.957 60 S CB -0.683 62.552 63.200 0.058 0.000 0.764 60 S HN 0.569 nan 8.310 nan 0.000 0.514 61 R N -0.411 120.157 120.500 0.112 0.000 2.280 61 R HA 0.167 4.508 4.340 0.002 0.000 0.207 61 R C -0.392 175.856 176.300 -0.087 0.000 1.043 61 R CA 0.269 56.362 56.100 -0.011 0.000 1.006 61 R CB -0.548 29.707 30.300 -0.076 0.000 0.885 61 R HN 0.398 nan 8.270 nan 0.000 0.467 62 F N 1.870 121.801 119.950 -0.031 0.000 2.394 62 F HA 0.329 4.857 4.527 0.001 0.000 0.340 62 F C 0.561 176.331 175.800 -0.049 0.000 1.105 62 F CA -0.096 57.873 58.000 -0.052 0.000 1.124 62 F CB 1.677 40.666 39.000 -0.018 0.000 1.145 62 F HN 0.114 nan 8.300 nan 0.000 0.505 63 S N 1.328 117.072 115.700 0.073 0.000 2.565 63 S HA 0.908 5.379 4.470 0.002 0.000 0.269 63 S C -0.886 173.712 174.600 -0.003 0.000 1.153 63 S CA -0.656 57.571 58.200 0.045 0.000 0.835 63 S CB 1.648 64.857 63.200 0.015 0.000 1.122 63 S HN 1.012 nan 8.310 nan 0.000 0.462 64 G N 0.138 108.974 108.800 0.060 0.000 2.660 64 G HA2 0.831 4.792 3.960 0.002 0.000 0.294 64 G HA3 0.831 4.792 3.960 0.002 0.000 0.294 64 G C -0.795 174.206 174.900 0.168 0.000 1.369 64 G CA -0.257 44.908 45.100 0.108 0.000 0.912 64 G HN 1.859 nan 8.290 nan 0.000 0.479 65 S N -1.336 114.498 115.700 0.223 0.000 2.661 65 S HA 0.960 5.431 4.470 0.002 0.000 0.268 65 S C -0.037 174.700 174.600 0.227 0.000 1.162 65 S CA 0.211 58.528 58.200 0.196 0.000 0.817 65 S CB 1.445 64.700 63.200 0.092 0.000 1.141 65 S HN 2.720 nan 8.310 nan 0.000 0.477 66 G N -0.314 108.539 108.800 0.088 0.000 2.343 66 G HA2 0.454 4.415 3.960 0.002 0.000 0.465 66 G HA3 0.454 4.415 3.960 0.002 0.000 0.465 66 G C -0.792 173.936 174.900 -0.287 0.000 1.282 66 G CA -0.085 44.919 45.100 -0.160 0.000 0.996 66 G HN 1.650 nan 8.290 nan 0.000 0.521 67 S N -1.988 113.319 115.700 -0.655 0.000 2.636 67 S HA 0.802 5.273 4.470 0.002 0.000 0.266 67 S C 1.046 175.341 174.600 -0.507 0.000 1.147 67 S CA 1.095 59.034 58.200 -0.435 0.000 0.815 67 S CB 0.901 64.000 63.200 -0.168 0.000 1.119 67 S HN 2.859 nan 8.310 nan 0.000 0.470 68 G N 1.856 110.484 108.800 -0.287 0.000 3.024 68 G HA2 -0.360 3.601 3.960 0.002 0.000 0.339 68 G HA3 -0.360 3.601 3.960 0.002 0.000 0.339 68 G C 0.365 175.110 174.900 -0.258 0.000 1.200 68 G CA 1.509 46.427 45.100 -0.304 0.000 0.968 68 G HN 0.689 nan 8.290 nan 0.000 0.593 69 K N 0.730 120.980 120.400 -0.250 0.000 2.440 69 K HA 0.273 4.594 4.320 0.002 0.000 0.207 69 K C -0.748 175.777 176.600 -0.126 0.000 1.112 69 K CA 0.175 56.395 56.287 -0.112 0.000 1.036 69 K CB 1.068 33.511 32.500 -0.095 0.000 0.935 69 K HN 0.364 nan 8.250 nan 0.000 0.564 70 D N 0.529 120.694 120.400 -0.392 0.000 2.408 70 D HA 0.255 4.896 4.640 0.002 0.000 0.243 70 D C -0.858 175.095 176.300 -0.579 0.000 1.075 70 D CA -0.213 53.608 54.000 -0.300 0.000 0.832 70 D CB 1.187 41.883 40.800 -0.174 0.000 1.162 70 D HN -0.069 nan 8.370 nan 0.000 0.515 71 Y N -0.065 120.295 120.300 0.099 0.000 2.570 71 Y HA 0.535 5.086 4.550 0.002 0.000 0.345 71 Y C 0.606 176.713 175.900 0.344 0.000 1.014 71 Y CA -0.830 57.390 58.100 0.199 0.000 1.063 71 Y CB 2.387 40.962 38.460 0.192 0.000 1.272 71 Y HN 0.173 nan 8.280 nan 0.000 0.477 72 T N -0.121 114.731 114.554 0.498 0.000 2.956 72 T HA 0.600 4.951 4.350 0.002 0.000 0.312 72 T C -1.796 172.922 174.700 0.030 0.000 1.151 72 T CA -0.749 61.523 62.100 0.287 0.000 1.024 72 T CB 1.599 70.526 68.868 0.099 0.000 1.140 72 T HN 0.532 nan 8.240 nan 0.000 0.473 73 L N 1.825 122.758 121.223 -0.483 0.000 2.309 73 L HA 0.835 5.176 4.340 0.002 0.000 0.282 73 L C -0.593 176.010 176.870 -0.445 0.000 1.036 73 L CA 0.059 54.431 54.840 -0.780 0.000 0.806 73 L CB 1.935 43.062 42.059 -1.552 0.000 1.220 73 L HN 0.891 nan 8.230 nan 0.000 0.429 74 S N 5.491 120.997 115.700 -0.323 0.000 2.532 74 S HA 0.697 5.168 4.470 0.002 0.000 0.299 74 S C -0.751 173.642 174.600 -0.345 0.000 1.105 74 S CA -0.396 57.633 58.200 -0.285 0.000 1.018 74 S CB 1.152 64.242 63.200 -0.184 0.000 1.021 74 S HN 0.500 nan 8.310 nan 0.000 0.483 75 I N 3.070 123.386 120.570 -0.422 0.000 2.410 75 I HA 0.340 4.511 4.170 0.002 0.000 0.286 75 I C 0.485 176.383 176.117 -0.365 0.000 1.009 75 I CA -0.636 60.328 61.300 -0.558 0.000 1.111 75 I CB 1.903 39.446 38.000 -0.762 0.000 1.262 75 I HN 0.564 nan 8.210 nan 0.000 0.443 76 T N 0.916 115.293 114.554 -0.295 0.000 2.902 76 T HA 0.256 4.607 4.350 0.002 0.000 0.280 76 T C 0.699 175.294 174.700 -0.175 0.000 0.992 76 T CA -0.380 61.605 62.100 -0.193 0.000 1.015 76 T CB 1.350 70.137 68.868 -0.135 0.000 1.044 76 T HN 0.811 nan 8.240 nan 0.000 0.520 77 S N 0.115 115.740 115.700 -0.124 0.000 3.243 77 S HA -0.200 4.271 4.470 0.002 0.000 0.333 77 S C 0.122 174.661 174.600 -0.102 0.000 0.913 77 S CA -0.147 57.996 58.200 -0.094 0.000 1.310 77 S CB -2.167 60.994 63.200 -0.065 0.000 0.894 77 S HN 1.068 nan 8.310 nan 0.000 0.498 78 L N 1.711 122.859 121.223 -0.124 0.000 2.653 78 L HA 0.061 4.402 4.340 0.002 0.000 0.288 78 L C 0.714 177.553 176.870 -0.052 0.000 1.243 78 L CA 1.382 56.154 54.840 -0.114 0.000 0.906 78 L CB 0.321 42.318 42.059 -0.104 0.000 1.154 78 L HN 0.623 nan 8.230 nan 0.000 0.498 79 Q N 2.510 122.299 119.800 -0.019 0.000 2.215 79 Q HA 0.269 4.610 4.340 0.002 0.000 0.256 79 Q C 1.262 177.286 176.000 0.039 0.000 0.972 79 Q CA 0.308 56.121 55.803 0.018 0.000 0.889 79 Q CB 1.305 30.073 28.738 0.049 0.000 1.281 79 Q HN 0.819 nan 8.270 nan 0.000 0.456 80 T N -2.289 112.286 114.554 0.034 0.000 2.833 80 T HA -0.208 4.143 4.350 0.002 0.000 0.269 80 T C 1.274 176.012 174.700 0.063 0.000 1.054 80 T CA 1.705 63.828 62.100 0.039 0.000 1.135 80 T CB -0.082 68.799 68.868 0.022 0.000 0.869 80 T HN 0.766 nan 8.240 nan 0.000 0.466 81 E N 1.266 121.510 120.200 0.073 0.000 2.338 81 E HA -0.155 4.196 4.350 0.002 0.000 0.197 81 E C 1.076 177.762 176.600 0.143 0.000 1.007 81 E CA 1.118 57.572 56.400 0.089 0.000 0.849 81 E CB -0.351 29.399 29.700 0.084 0.000 0.774 81 E HN 0.410 nan 8.360 nan 0.000 0.506 82 D N 1.561 122.067 120.400 0.176 0.000 2.363 82 D HA -0.033 4.608 4.640 0.002 0.000 0.220 82 D C 0.671 177.144 176.300 0.289 0.000 0.994 82 D CA 0.559 54.732 54.000 0.289 0.000 0.890 82 D CB 0.395 41.323 40.800 0.215 0.000 0.906 82 D HN 0.230 nan 8.370 nan 0.000 0.530 83 V N -1.101 118.922 119.914 0.181 0.000 2.446 83 V HA 0.641 4.762 4.120 0.002 0.000 0.276 83 V C 0.170 176.357 176.094 0.155 0.000 1.030 83 V CA -0.361 62.044 62.300 0.176 0.000 1.033 83 V CB 0.163 32.052 31.823 0.111 0.000 0.993 83 V HN 0.130 nan 8.190 nan 0.000 0.477 84 A N 4.166 127.099 122.820 0.188 0.000 2.799 84 A HA 0.785 5.106 4.320 0.002 0.000 0.308 84 A C -0.201 177.385 177.584 0.002 0.000 1.108 84 A CA -0.305 51.753 52.037 0.035 0.000 0.600 84 A CB 0.641 19.584 19.000 -0.095 0.000 1.452 84 A HN 0.814 nan 8.150 nan 0.000 0.617 85 T N 0.713 115.174 114.554 -0.155 0.000 2.859 85 T HA 0.657 5.007 4.350 0.002 0.000 0.281 85 T C -1.556 172.908 174.700 -0.393 0.000 1.005 85 T CA 0.271 62.269 62.100 -0.170 0.000 1.025 85 T CB 0.498 69.254 68.868 -0.187 0.000 0.977 85 T HN 0.351 nan 8.240 nan 0.000 0.458 86 Y N 1.385 121.619 120.300 -0.110 0.000 2.364 86 Y HA 0.567 5.118 4.550 0.001 0.000 0.340 86 Y C -0.648 175.267 175.900 0.026 0.000 0.975 86 Y CA -1.113 57.038 58.100 0.085 0.000 1.089 86 Y CB 1.221 39.788 38.460 0.179 0.000 1.192 86 Y HN 0.577 nan 8.280 nan 0.000 0.454 87 Y N 1.509 122.145 120.300 0.560 0.000 2.446 87 Y HA 0.573 5.124 4.550 0.002 0.000 0.345 87 Y C 0.065 176.272 175.900 0.511 0.000 0.984 87 Y CA -1.403 56.990 58.100 0.488 0.000 1.058 87 Y CB 1.499 40.183 38.460 0.375 0.000 1.220 87 Y HN 0.758 nan 8.280 nan 0.000 0.455 88 C N 1.912 121.403 119.300 0.319 0.000 2.365 88 C HA 0.828 5.288 4.460 0.002 0.000 0.349 88 C C -0.655 174.331 174.990 -0.006 0.000 1.191 88 C CA -0.562 58.255 59.018 -0.334 0.000 2.114 88 C CB 1.371 28.590 27.740 -0.869 0.000 2.367 88 C HN 0.879 nan 8.230 nan 0.000 0.530 89 Q N 1.682 121.395 119.800 -0.145 0.000 2.340 89 Q HA 0.337 4.678 4.340 0.002 0.000 0.276 89 Q C -1.742 174.150 176.000 -0.181 0.000 1.048 89 Q CA -0.093 55.590 55.803 -0.201 0.000 0.832 89 Q CB 2.324 30.861 28.738 -0.334 0.000 1.373 89 Q HN 0.963 nan 8.270 nan 0.000 0.409 90 Q N 3.691 123.395 119.800 -0.161 0.000 2.245 90 Q HA 0.299 4.639 4.340 0.002 0.000 0.256 90 Q C -1.233 174.800 176.000 0.054 0.000 0.942 90 Q CA -0.308 55.449 55.803 -0.077 0.000 0.896 90 Q CB 0.720 29.429 28.738 -0.049 0.000 1.272 90 Q HN 0.664 nan 8.270 nan 0.000 0.442 91 F N 2.181 122.067 119.950 -0.107 0.000 2.790 91 F HA 0.337 4.865 4.527 0.002 0.000 0.371 91 F C 0.656 176.527 175.800 0.118 0.000 1.293 91 F CA -0.992 56.894 58.000 -0.188 0.000 1.205 91 F CB -0.362 38.351 39.000 -0.479 0.000 1.047 91 F HN 0.608 nan 8.300 nan 0.000 0.510 92 W N 2.288 123.521 121.300 -0.112 0.000 2.441 92 W HA 0.208 4.869 4.660 0.001 0.000 0.302 92 W C -0.372 176.214 176.519 0.111 0.000 1.191 92 W CA 1.323 58.634 57.345 -0.057 0.000 1.327 92 W CB 0.243 29.680 29.460 -0.039 0.000 1.128 92 W HN 0.269 nan 8.180 nan 0.000 0.522 93 S N -0.498 115.260 115.700 0.097 0.000 2.537 93 S HA 0.643 5.113 4.470 0.002 0.000 0.270 93 S C -0.676 173.913 174.600 -0.019 0.000 1.142 93 S CA -0.724 57.435 58.200 -0.067 0.000 0.870 93 S CB 1.623 64.715 63.200 -0.182 0.000 1.112 93 S HN 0.334 nan 8.310 nan 0.000 0.466 94 A N 2.182 124.838 122.820 -0.274 0.000 2.386 94 A HA 0.702 5.023 4.320 0.002 0.000 0.248 94 A C -2.435 175.019 177.584 -0.217 0.000 1.082 94 A CA -1.176 50.555 52.037 -0.510 0.000 0.789 94 A CB -1.092 17.551 19.000 -0.595 0.000 1.025 94 A HN 0.698 nan 8.150 nan 0.000 0.490 95 P HA 0.245 nan 4.420 nan 0.000 0.276 95 P C -0.941 176.295 177.300 -0.106 0.000 1.235 95 P CA 0.178 63.160 63.100 -0.198 0.000 0.772 95 P CB 0.123 31.780 31.700 -0.072 0.000 0.871 96 Y N 1.154 121.453 120.300 -0.002 0.000 2.597 96 Y HA 0.271 4.822 4.550 0.002 0.000 0.336 96 Y C 1.407 177.272 175.900 -0.057 0.000 1.216 96 Y CA -0.018 58.054 58.100 -0.046 0.000 1.463 96 Y CB 0.465 38.879 38.460 -0.076 0.000 1.303 96 Y HN 0.330 nan 8.280 nan 0.000 0.576 97 T N 0.051 114.634 114.554 0.049 0.000 2.916 97 T HA 0.640 4.991 4.350 0.002 0.000 0.305 97 T C -1.033 173.632 174.700 -0.057 0.000 1.119 97 T CA -0.989 61.152 62.100 0.067 0.000 1.008 97 T CB 1.204 70.134 68.868 0.103 0.000 1.129 97 T HN 0.268 nan 8.240 nan 0.000 0.480 98 F N 0.534 120.514 119.950 0.050 0.000 2.497 98 F HA 0.757 5.285 4.527 0.002 0.000 0.331 98 F C 1.287 177.142 175.800 0.091 0.000 1.060 98 F CA -0.695 57.338 58.000 0.055 0.000 0.989 98 F CB 1.030 40.023 39.000 -0.013 0.000 1.245 98 F HN 0.989 nan 8.300 nan 0.000 0.486 99 G N -0.374 108.635 108.800 0.348 0.000 2.599 99 G HA2 0.394 4.355 3.960 0.002 0.000 0.264 99 G HA3 0.394 4.355 3.960 0.002 0.000 0.264 99 G C 0.920 176.025 174.900 0.342 0.000 1.200 99 G CA -0.306 44.956 45.100 0.270 0.000 0.896 99 G HN 0.939 nan 8.290 nan 0.000 0.536 100 G N -1.190 107.752 108.800 0.237 0.000 2.679 100 G HA2 0.455 4.416 3.960 0.002 0.000 0.212 100 G HA3 0.455 4.416 3.960 0.002 0.000 0.212 100 G C 1.017 176.061 174.900 0.239 0.000 1.137 100 G CA 0.965 46.197 45.100 0.220 0.000 0.787 100 G HN 1.972 nan 8.290 nan 0.000 0.534 101 G N -1.825 107.081 108.800 0.178 0.000 2.721 101 G HA2 0.121 4.082 3.960 0.002 0.000 0.686 101 G HA3 0.121 4.082 3.960 0.002 0.000 0.686 101 G C -0.550 174.273 174.900 -0.128 0.000 1.236 101 G CA -0.346 44.618 45.100 -0.226 0.000 0.786 101 G HN 0.628 nan 8.290 nan 0.000 0.616 102 T N 1.870 116.352 114.554 -0.121 0.000 2.847 102 T HA 0.532 4.883 4.350 0.002 0.000 0.291 102 T C 0.169 174.878 174.700 0.015 0.000 0.998 102 T CA -0.552 61.523 62.100 -0.041 0.000 0.967 102 T CB 1.563 70.460 68.868 0.049 0.000 0.954 102 T HN 0.732 nan 8.240 nan 0.000 0.441 103 K N 4.004 124.394 120.400 -0.016 0.000 2.183 103 K HA 0.560 4.881 4.320 0.002 0.000 0.274 103 K C -0.769 175.905 176.600 0.123 0.000 1.009 103 K CA -0.662 55.657 56.287 0.053 0.000 0.888 103 K CB 0.609 33.120 32.500 0.020 0.000 1.078 103 K HN 0.497 nan 8.250 nan 0.000 0.459 104 L N 3.810 125.154 121.223 0.201 0.000 2.295 104 L HA 0.398 4.739 4.340 0.002 0.000 0.285 104 L C 0.037 177.018 176.870 0.184 0.000 1.035 104 L CA -0.489 54.482 54.840 0.218 0.000 0.806 104 L CB 1.420 43.631 42.059 0.253 0.000 1.214 104 L HN 0.747 nan 8.230 nan 0.000 0.426 105 E N 4.086 124.400 120.200 0.190 0.000 2.288 105 E HA 0.447 4.798 4.350 0.002 0.000 0.268 105 E C -1.386 175.326 176.600 0.187 0.000 0.885 105 E CA -0.732 55.793 56.400 0.208 0.000 0.767 105 E CB 2.591 32.453 29.700 0.271 0.000 1.220 105 E HN 0.484 nan 8.360 nan 0.000 0.427 106 I N 3.101 123.767 120.570 0.159 0.000 2.365 106 I HA 0.139 4.310 4.170 0.002 0.000 0.291 106 I C 0.331 176.514 176.117 0.110 0.000 1.004 106 I CA -0.611 60.748 61.300 0.099 0.000 1.311 106 I CB 1.135 39.157 38.000 0.035 0.000 1.401 106 I HN 0.347 nan 8.210 nan 0.000 0.491 107 K N 7.491 127.929 120.400 0.064 0.000 2.237 107 K HA 0.416 4.737 4.320 0.002 0.000 0.270 107 K C -0.526 175.938 176.600 -0.228 0.000 1.015 107 K CA -0.017 56.271 56.287 0.002 0.000 0.949 107 K CB 0.738 33.272 32.500 0.058 0.000 0.976 107 K HN 0.723 nan 8.250 nan 0.000 0.472 108 R N 1.501 121.660 120.500 -0.567 0.000 2.747 108 R HA 0.719 5.060 4.340 0.002 0.000 0.272 108 R C -1.167 174.864 176.300 -0.448 0.000 1.032 108 R CA -0.989 54.814 56.100 -0.496 0.000 0.896 108 R CB 0.418 30.409 30.300 -0.515 0.000 1.253 108 R HN 0.515 nan 8.270 nan 0.000 0.461 109 A N 0.929 123.624 122.820 -0.209 0.000 2.492 109 A HA 0.177 4.498 4.320 0.002 0.000 0.236 109 A C -0.435 177.170 177.584 0.035 0.000 1.078 109 A CA 0.037 52.039 52.037 -0.058 0.000 0.773 109 A CB -0.156 18.834 19.000 -0.017 0.000 1.023 109 A HN 0.676 nan 8.150 nan 0.000 0.504 110 D N -0.092 120.406 120.400 0.162 0.000 2.378 110 D HA 0.463 5.104 4.640 0.002 0.000 0.238 110 D C 0.040 176.486 176.300 0.244 0.000 1.180 110 D CA 1.480 55.657 54.000 0.296 0.000 0.895 110 D CB 0.937 41.880 40.800 0.238 0.000 1.192 110 D HN 0.800 nan 8.370 nan 0.000 0.438 111 A N 0.531 123.541 122.820 0.318 0.000 2.456 111 A HA 0.613 4.934 4.320 0.002 0.000 0.288 111 A C -0.470 177.230 177.584 0.194 0.000 1.042 111 A CA -0.643 51.528 52.037 0.222 0.000 0.738 111 A CB 1.148 20.270 19.000 0.203 0.000 1.266 111 A HN 0.539 nan 8.150 nan 0.000 0.407 112 A N 4.130 127.021 122.820 0.118 0.000 2.407 112 A HA 0.721 5.042 4.320 0.002 0.000 0.248 112 A C -2.088 175.500 177.584 0.007 0.000 1.082 112 A CA -1.120 50.932 52.037 0.024 0.000 0.785 112 A CB -0.301 18.727 19.000 0.046 0.000 1.020 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.185 nan 4.420 nan 0.000 0.274 113 P C -0.522 176.799 177.300 0.035 0.000 1.231 113 P CA 0.012 63.120 63.100 0.014 0.000 0.790 113 P CB 0.679 32.245 31.700 -0.223 0.000 0.951 114 T N 1.890 116.500 114.554 0.094 0.000 2.738 114 T HA 0.273 4.624 4.350 0.002 0.000 0.298 114 T C 0.127 174.879 174.700 0.086 0.000 0.962 114 T CA -0.275 61.871 62.100 0.075 0.000 0.972 114 T CB 0.088 69.007 68.868 0.085 0.000 0.928 114 T HN 0.086 nan 8.240 nan 0.000 0.474 115 V N 3.944 123.885 119.914 0.045 0.000 2.407 115 V HA 0.527 4.648 4.120 0.002 0.000 0.278 115 V C 0.175 176.293 176.094 0.040 0.000 1.037 115 V CA -0.517 61.805 62.300 0.038 0.000 0.900 115 V CB 1.504 33.309 31.823 -0.029 0.000 0.983 115 V HN 0.900 nan 8.190 nan 0.000 0.459 116 S N 5.220 120.975 115.700 0.091 0.000 2.571 116 S HA 0.664 5.135 4.470 0.002 0.000 0.284 116 S C -0.660 173.879 174.600 -0.103 0.000 1.128 116 S CA -0.402 57.796 58.200 -0.003 0.000 0.970 116 S CB 1.860 65.181 63.200 0.202 0.000 1.039 116 S HN 0.667 nan 8.310 nan 0.000 0.485 117 I N 2.989 123.337 120.570 -0.370 0.000 2.530 117 I HA 0.663 4.834 4.170 0.002 0.000 0.297 117 I C -1.871 173.861 176.117 -0.642 0.000 1.011 117 I CA -1.057 60.098 61.300 -0.242 0.000 1.107 117 I CB 0.944 38.956 38.000 0.020 0.000 1.285 117 I HN 0.554 nan 8.210 nan 0.000 0.436 118 F N 7.530 127.457 119.950 -0.039 0.000 2.547 118 F HA 0.544 5.071 4.527 0.001 0.000 0.316 118 F C -2.244 173.402 175.800 -0.257 0.000 1.121 118 F CA -2.083 55.812 58.000 -0.174 0.000 0.911 118 F CB 1.596 40.526 39.000 -0.117 0.000 1.179 118 F HN 0.248 nan 8.300 nan 0.000 0.443 119 P HA 0.267 nan 4.420 nan 0.000 0.276 119 P C -2.753 174.444 177.300 -0.172 0.000 1.252 119 P CA -1.712 61.160 63.100 -0.381 0.000 0.802 119 P CB 0.432 31.735 31.700 -0.661 0.000 1.035 120 P HA 0.022 nan 4.420 nan 0.000 0.268 120 P C 0.327 177.536 177.300 -0.153 0.000 1.205 120 P CA 0.332 63.274 63.100 -0.264 0.000 0.771 120 P CB 0.115 31.513 31.700 -0.504 0.000 0.858 121 S N 1.011 116.642 115.700 -0.116 0.000 2.600 121 S HA 0.126 4.596 4.470 0.002 0.000 0.265 121 S C 1.224 175.788 174.600 -0.060 0.000 1.325 121 S CA -0.225 57.933 58.200 -0.070 0.000 1.002 121 S CB 0.456 63.619 63.200 -0.062 0.000 0.921 121 S HN 0.328 nan 8.310 nan 0.000 0.554 122 S N 1.253 116.935 115.700 -0.031 0.000 2.368 122 S HA -0.104 4.367 4.470 0.002 0.000 0.224 122 S C 1.739 176.325 174.600 -0.024 0.000 1.029 122 S CA 1.501 59.692 58.200 -0.016 0.000 0.988 122 S CB -0.642 62.557 63.200 -0.002 0.000 0.838 122 S HN 0.830 nan 8.310 nan 0.000 0.462 123 E N 1.440 121.623 120.200 -0.028 0.000 2.097 123 E HA -0.219 4.132 4.350 0.002 0.000 0.196 123 E C 2.147 178.724 176.600 -0.037 0.000 1.000 123 E CA 1.323 57.706 56.400 -0.029 0.000 0.804 123 E CB -0.223 29.459 29.700 -0.031 0.000 0.740 123 E HN 0.574 nan 8.360 nan 0.000 0.454 124 Q N 0.143 119.910 119.800 -0.055 0.000 2.083 124 Q HA -0.104 4.237 4.340 0.002 0.000 0.198 124 Q C 2.127 178.088 176.000 -0.065 0.000 0.969 124 Q CA 0.836 56.598 55.803 -0.068 0.000 0.838 124 Q CB -0.034 28.646 28.738 -0.097 0.000 0.900 124 Q HN 0.312 nan 8.270 nan 0.000 0.436 125 L N 0.258 121.443 121.223 -0.064 0.000 2.127 125 L HA -0.182 4.159 4.340 0.002 0.000 0.211 125 L C 2.314 179.175 176.870 -0.015 0.000 1.089 125 L CA 1.426 56.241 54.840 -0.041 0.000 0.757 125 L CB -0.520 41.530 42.059 -0.015 0.000 0.899 125 L HN 0.267 nan 8.230 nan 0.000 0.434 126 T N -0.918 113.627 114.554 -0.015 0.000 2.897 126 T HA -0.119 4.232 4.350 0.002 0.000 0.271 126 T C 1.723 176.417 174.700 -0.010 0.000 1.084 126 T CA 1.498 63.594 62.100 -0.007 0.000 1.123 126 T CB -0.160 68.703 68.868 -0.008 0.000 0.865 126 T HN 0.514 nan 8.240 nan 0.000 0.496 127 S N -0.342 115.347 115.700 -0.019 0.000 2.572 127 S HA 0.483 4.954 4.470 0.002 0.000 0.228 127 S C 1.720 176.310 174.600 -0.018 0.000 0.963 127 S CA 0.254 58.442 58.200 -0.019 0.000 0.939 127 S CB 0.245 63.430 63.200 -0.025 0.000 0.804 127 S HN 0.594 nan 8.310 nan 0.000 0.480 128 G N 0.428 109.220 108.800 -0.014 0.000 2.199 128 G HA2 -0.146 3.815 3.960 0.002 0.000 0.254 128 G HA3 -0.146 3.815 3.960 0.002 0.000 0.254 128 G C 0.414 175.302 174.900 -0.020 0.000 0.982 128 G CA -0.226 44.870 45.100 -0.007 0.000 0.632 128 G HN 1.104 nan 8.290 nan 0.000 0.529 129 G N -0.506 108.267 108.800 -0.044 0.000 2.451 129 G HA2 0.785 4.746 3.960 0.002 0.000 0.303 129 G HA3 0.785 4.746 3.960 0.002 0.000 0.303 129 G C -0.187 174.638 174.900 -0.124 0.000 1.166 129 G CA 0.159 45.216 45.100 -0.072 0.000 0.884 129 G HN 1.653 nan 8.290 nan 0.000 0.514 130 A N 0.664 123.381 122.820 -0.172 0.000 2.599 130 A HA 0.670 4.991 4.320 0.002 0.000 0.281 130 A C -0.334 177.051 177.584 -0.331 0.000 1.137 130 A CA -0.435 51.402 52.037 -0.333 0.000 0.767 130 A CB 1.185 19.950 19.000 -0.392 0.000 1.266 130 A HN 0.650 nan 8.150 nan 0.000 0.420 131 S N 1.065 116.573 115.700 -0.319 0.000 2.498 131 S HA 0.561 5.032 4.470 0.002 0.000 0.317 131 S C -0.221 174.218 174.600 -0.269 0.000 1.090 131 S CA -0.443 57.593 58.200 -0.274 0.000 1.089 131 S CB 1.420 64.501 63.200 -0.198 0.000 0.997 131 S HN 0.635 nan 8.310 nan 0.000 0.470 132 V N 4.390 124.133 119.914 -0.284 0.000 2.370 132 V HA 0.450 4.571 4.120 0.002 0.000 0.279 132 V C -0.048 176.024 176.094 -0.037 0.000 1.029 132 V CA -0.620 61.603 62.300 -0.127 0.000 0.870 132 V CB 1.238 32.994 31.823 -0.112 0.000 0.984 132 V HN 0.637 nan 8.190 nan 0.000 0.451 133 V N 3.714 123.680 119.914 0.087 0.000 2.630 133 V HA 0.523 4.644 4.120 0.002 0.000 0.305 133 V C -0.165 176.029 176.094 0.165 0.000 1.046 133 V CA -0.466 61.855 62.300 0.036 0.000 0.934 133 V CB 1.859 33.553 31.823 -0.215 0.000 1.003 133 V HN 0.994 nan 8.190 nan 0.000 0.451 134 C N 5.294 124.612 119.300 0.029 0.000 2.516 134 C HA 0.692 5.153 4.460 0.002 0.000 0.338 134 C C -0.984 173.925 174.990 -0.136 0.000 1.132 134 C CA -0.713 58.297 59.018 -0.013 0.000 1.310 134 C CB 0.027 27.744 27.740 -0.039 0.000 1.898 134 C HN 0.681 nan 8.230 nan 0.000 0.452 135 F N 5.665 125.733 119.950 0.195 0.000 2.420 135 F HA 0.681 5.209 4.527 0.001 0.000 0.342 135 F C -0.002 175.853 175.800 0.092 0.000 1.113 135 F CA -0.892 57.192 58.000 0.140 0.000 1.059 135 F CB 1.271 40.378 39.000 0.179 0.000 1.128 135 F HN 0.239 nan 8.300 nan 0.000 0.475 136 L N 4.955 126.353 121.223 0.290 0.000 2.366 136 L HA 0.399 4.740 4.340 0.002 0.000 0.266 136 L C -0.656 176.430 176.870 0.360 0.000 1.010 136 L CA -0.419 54.529 54.840 0.180 0.000 0.879 136 L CB 0.325 42.371 42.059 -0.021 0.000 1.228 136 L HN 0.438 nan 8.230 nan 0.000 0.439 137 N N 1.915 120.797 118.700 0.303 0.000 2.456 137 N HA 0.348 5.089 4.740 0.002 0.000 0.296 137 N C -0.211 175.459 175.510 0.266 0.000 1.102 137 N CA -0.809 52.408 53.050 0.279 0.000 0.924 137 N CB 1.005 39.571 38.487 0.131 0.000 1.186 137 N HN 0.332 nan 8.380 nan 0.000 0.492 138 N N -0.281 118.511 118.700 0.154 0.000 2.667 138 N HA -0.214 4.527 4.740 0.002 0.000 0.263 138 N C -1.352 174.244 175.510 0.143 0.000 1.038 138 N CA 0.671 53.760 53.050 0.065 0.000 0.749 138 N CB -1.563 36.955 38.487 0.052 0.000 0.892 138 N HN 0.489 nan 8.380 nan 0.000 0.546 139 F N -1.832 118.187 119.950 0.115 0.000 2.538 139 F HA 0.837 5.364 4.527 0.001 0.000 0.325 139 F C -0.346 175.623 175.800 0.281 0.000 1.066 139 F CA -1.494 56.547 58.000 0.069 0.000 0.946 139 F CB 1.404 40.295 39.000 -0.182 0.000 1.199 139 F HN 0.040 nan 8.300 nan 0.000 0.473 140 Y N 2.906 123.422 120.300 0.359 0.000 2.479 140 Y HA 0.546 5.097 4.550 0.001 0.000 0.338 140 Y C -2.917 173.263 175.900 0.467 0.000 1.055 140 Y CA -2.552 55.772 58.100 0.372 0.000 1.023 140 Y CB 2.526 41.123 38.460 0.228 0.000 1.287 140 Y HN 0.540 nan 8.280 nan 0.000 0.447 141 P HA 0.071 nan 4.420 nan 0.000 0.275 141 P C -0.248 176.917 177.300 -0.224 0.000 1.270 141 P CA -0.049 62.546 63.100 -0.842 0.000 0.791 141 P CB 0.995 32.347 31.700 -0.581 0.000 1.089 142 K N -0.416 119.639 120.400 -0.575 0.000 2.280 142 K HA -0.055 4.266 4.320 0.002 0.000 0.202 142 K C -0.008 176.561 176.600 -0.051 0.000 1.047 142 K CA 0.968 56.891 56.287 -0.606 0.000 0.942 142 K CB -0.444 31.271 32.500 -1.307 0.000 0.739 142 K HN 0.331 nan 8.250 nan 0.000 0.457 143 D N 1.656 122.009 120.400 -0.079 0.000 2.390 143 D HA 0.224 4.865 4.640 0.002 0.000 0.249 143 D C -0.233 176.114 176.300 0.079 0.000 1.144 143 D CA 0.264 54.239 54.000 -0.042 0.000 0.880 143 D CB 1.343 42.070 40.800 -0.122 0.000 1.182 143 D HN 0.233 nan 8.370 nan 0.000 0.451 144 I N 1.196 121.813 120.570 0.078 0.000 2.908 144 I HA 0.213 4.384 4.170 0.002 0.000 0.300 144 I C -1.906 174.242 176.117 0.052 0.000 1.385 144 I CA -0.738 60.590 61.300 0.045 0.000 1.004 144 I CB 2.703 40.600 38.000 -0.172 0.000 1.309 144 I HN 0.232 nan 8.210 nan 0.000 0.449 145 N N 4.546 123.253 118.700 0.011 0.000 2.352 145 N HA 0.599 5.340 4.740 0.002 0.000 0.291 145 N C -2.136 173.365 175.510 -0.015 0.000 1.040 145 N CA -0.458 52.610 53.050 0.029 0.000 0.864 145 N CB 2.369 40.863 38.487 0.013 0.000 1.440 145 N HN 0.400 nan 8.380 nan 0.000 0.483 146 V N 3.323 123.237 119.914 0.001 0.000 2.513 146 V HA 0.606 4.727 4.120 0.002 0.000 0.299 146 V C -0.929 175.120 176.094 -0.075 0.000 1.035 146 V CA -0.531 61.714 62.300 -0.092 0.000 0.889 146 V CB 1.341 33.095 31.823 -0.115 0.000 0.988 146 V HN 0.760 nan 8.190 nan 0.000 0.440 147 K N 5.295 125.598 120.400 -0.161 0.000 2.427 147 K HA 0.463 4.784 4.320 0.002 0.000 0.252 147 K C -1.935 174.566 176.600 -0.164 0.000 0.931 147 K CA -0.660 55.585 56.287 -0.070 0.000 0.793 147 K CB 1.726 34.207 32.500 -0.032 0.000 1.211 147 K HN 0.711 nan 8.250 nan 0.000 0.426 148 W N 2.831 124.135 121.300 0.006 0.000 2.551 148 W HA 0.442 5.102 4.660 0.001 0.000 0.330 148 W C -0.327 176.185 176.519 -0.012 0.000 1.063 148 W CA -0.545 56.805 57.345 0.008 0.000 1.222 148 W CB 1.594 31.067 29.460 0.022 0.000 1.349 148 W HN 0.246 nan 8.180 nan 0.000 0.536 149 K N 3.852 124.389 120.400 0.228 0.000 2.471 149 K HA 0.487 4.808 4.320 0.002 0.000 0.252 149 K C -1.062 175.545 176.600 0.011 0.000 0.938 149 K CA -0.743 55.593 56.287 0.080 0.000 0.796 149 K CB 1.949 34.457 32.500 0.013 0.000 1.161 149 K HN 0.352 nan 8.250 nan 0.000 0.425 150 I N 3.412 123.923 120.570 -0.098 0.000 2.312 150 I HA 0.080 4.251 4.170 0.002 0.000 0.290 150 I C 0.054 176.015 176.117 -0.261 0.000 1.008 150 I CA -0.162 60.947 61.300 -0.319 0.000 1.226 150 I CB 1.054 38.783 38.000 -0.451 0.000 1.371 150 I HN 0.744 nan 8.210 nan 0.000 0.468 151 D N 4.963 125.192 120.400 -0.286 0.000 2.921 151 D HA -0.229 4.412 4.640 0.002 0.000 0.202 151 D C 1.086 177.326 176.300 -0.100 0.000 1.082 151 D CA 1.905 55.805 54.000 -0.167 0.000 1.014 151 D CB -0.715 40.033 40.800 -0.086 0.000 1.120 151 D HN 1.082 nan 8.370 nan 0.000 0.416 152 G N -1.584 107.161 108.800 -0.091 0.000 2.613 152 G HA2 -0.105 3.856 3.960 0.002 0.000 0.199 152 G HA3 -0.105 3.856 3.960 0.002 0.000 0.199 152 G C 0.087 174.963 174.900 -0.039 0.000 0.991 152 G CA 0.354 45.421 45.100 -0.055 0.000 0.756 152 G HN 0.398 nan 8.290 nan 0.000 0.515 153 S N 0.501 116.174 115.700 -0.046 0.000 2.525 153 S HA 0.565 5.036 4.470 0.002 0.000 0.290 153 S C -0.144 174.448 174.600 -0.014 0.000 1.152 153 S CA -0.549 57.634 58.200 -0.028 0.000 1.072 153 S CB 2.349 65.530 63.200 -0.031 0.000 1.027 153 S HN 0.482 nan 8.310 nan 0.000 0.500 154 E N 2.135 122.339 120.200 0.006 0.000 2.316 154 E HA 0.204 4.555 4.350 0.002 0.000 0.275 154 E C -0.235 176.388 176.600 0.038 0.000 1.029 154 E CA -0.382 56.039 56.400 0.035 0.000 0.871 154 E CB 0.646 30.366 29.700 0.033 0.000 1.022 154 E HN 0.443 nan 8.360 nan 0.000 0.418 155 R N 3.300 123.844 120.500 0.073 0.000 2.711 155 R HA 0.198 4.539 4.340 0.002 0.000 0.284 155 R C 0.151 176.498 176.300 0.079 0.000 0.968 155 R CA -0.246 55.883 56.100 0.049 0.000 0.924 155 R CB 1.143 31.452 30.300 0.015 0.000 1.162 155 R HN 0.733 nan 8.270 nan 0.000 0.465 156 Q N 0.597 120.424 119.800 0.045 0.000 2.210 156 Q HA 0.208 4.549 4.340 0.002 0.000 0.252 156 Q C -0.530 175.484 176.000 0.023 0.000 0.811 156 Q CA -0.201 55.636 55.803 0.055 0.000 0.953 156 Q CB 0.986 29.756 28.738 0.052 0.000 1.136 156 Q HN 0.481 nan 8.270 nan 0.000 0.491 157 N N 0.578 119.277 118.700 -0.003 0.000 2.455 157 N HA 0.282 5.023 4.740 0.002 0.000 0.280 157 N C 0.576 176.052 175.510 -0.057 0.000 1.055 157 N CA 0.810 53.849 53.050 -0.019 0.000 0.961 157 N CB 1.567 40.046 38.487 -0.012 0.000 1.121 157 N HN 0.342 nan 8.380 nan 0.000 0.476 158 G N 0.198 108.962 108.800 -0.060 0.000 2.157 158 G HA2 -0.235 3.725 3.960 0.002 0.000 0.239 158 G HA3 -0.235 3.725 3.960 0.002 0.000 0.239 158 G C -0.306 174.507 174.900 -0.145 0.000 0.982 158 G CA -0.237 44.804 45.100 -0.098 0.000 0.650 158 G HN 0.451 nan 8.290 nan 0.000 0.527 159 V N 1.035 120.883 119.914 -0.109 0.000 2.407 159 V HA 0.740 4.861 4.120 0.002 0.000 0.278 159 V C 0.079 176.153 176.094 -0.033 0.000 1.037 159 V CA -0.648 61.589 62.300 -0.106 0.000 0.900 159 V CB 1.584 33.400 31.823 -0.013 0.000 0.983 159 V HN 0.250 nan 8.190 nan 0.000 0.459 160 L N 5.556 126.750 121.223 -0.047 0.000 2.356 160 L HA 0.539 4.880 4.340 0.002 0.000 0.277 160 L C -0.212 176.613 176.870 -0.074 0.000 0.996 160 L CA 0.108 54.925 54.840 -0.039 0.000 0.822 160 L CB 1.830 43.859 42.059 -0.050 0.000 1.256 160 L HN 0.671 nan 8.230 nan 0.000 0.413 161 N N 1.228 119.845 118.700 -0.139 0.000 2.335 161 N HA 0.787 5.528 4.740 0.002 0.000 0.304 161 N C -1.310 173.817 175.510 -0.638 0.000 1.135 161 N CA -0.683 52.117 53.050 -0.416 0.000 0.817 161 N CB 2.085 40.251 38.487 -0.536 0.000 1.294 161 N HN 0.438 nan 8.380 nan 0.000 0.497 162 S N 0.475 115.680 115.700 -0.824 0.000 2.536 162 S HA 0.543 5.014 4.470 0.002 0.000 0.271 162 S C -1.937 172.325 174.600 -0.563 0.000 1.134 162 S CA -0.671 57.222 58.200 -0.510 0.000 0.897 162 S CB 0.805 63.921 63.200 -0.141 0.000 1.094 162 S HN 0.509 nan 8.310 nan 0.000 0.473 163 W N 2.184 123.569 121.300 0.141 0.000 2.864 163 W HA 0.472 5.133 4.660 0.002 0.000 0.343 163 W C 0.045 176.652 176.519 0.147 0.000 1.109 163 W CA -0.794 56.654 57.345 0.172 0.000 1.192 163 W CB 1.620 31.182 29.460 0.171 0.000 1.426 163 W HN 0.781 nan 8.180 nan 0.000 0.529 164 T N -1.473 113.304 114.554 0.370 0.000 2.945 164 T HA 0.344 4.695 4.350 0.002 0.000 0.286 164 T C -0.234 174.613 174.700 0.245 0.000 1.025 164 T CA -0.652 61.585 62.100 0.228 0.000 1.039 164 T CB 2.007 70.950 68.868 0.124 0.000 1.068 164 T HN 0.109 nan 8.240 nan 0.000 0.497 165 D N 0.812 121.298 120.400 0.142 0.000 2.377 165 D HA 0.153 4.794 4.640 0.002 0.000 0.245 165 D C 0.344 176.563 176.300 -0.134 0.000 1.196 165 D CA -0.350 53.714 54.000 0.106 0.000 0.962 165 D CB 0.351 41.190 40.800 0.065 0.000 1.127 165 D HN 0.730 nan 8.370 nan 0.000 0.471 166 Q N 0.733 120.326 119.800 -0.346 0.000 2.286 166 Q HA -0.061 4.280 4.340 0.002 0.000 0.290 166 Q C -0.300 175.497 176.000 -0.339 0.000 1.049 166 Q CA 0.073 55.427 55.803 -0.749 0.000 0.923 166 Q CB 0.521 28.931 28.738 -0.547 0.000 1.183 166 Q HN 0.291 nan 8.270 nan 0.000 0.383 167 D N 2.181 122.387 120.400 -0.324 0.000 2.401 167 D HA -0.048 4.593 4.640 0.002 0.000 0.254 167 D C 0.758 176.984 176.300 -0.123 0.000 1.192 167 D CA 0.389 54.286 54.000 -0.171 0.000 0.885 167 D CB 1.000 41.713 40.800 -0.145 0.000 1.147 167 D HN 0.752 nan 8.370 nan 0.000 0.478 168 S N 3.900 119.552 115.700 -0.080 0.000 2.419 168 S HA -0.208 4.263 4.470 0.002 0.000 0.235 168 S C 1.464 176.035 174.600 -0.049 0.000 1.019 168 S CA 0.807 58.976 58.200 -0.052 0.000 0.982 168 S CB 0.179 63.359 63.200 -0.032 0.000 0.789 168 S HN 0.323 nan 8.310 nan 0.000 0.490 169 K N 2.030 122.398 120.400 -0.054 0.000 2.054 169 K HA 0.091 4.412 4.320 0.002 0.000 0.207 169 K C 1.681 178.250 176.600 -0.052 0.000 1.031 169 K CA 1.476 57.736 56.287 -0.046 0.000 0.952 169 K CB -0.573 31.903 32.500 -0.039 0.000 0.775 169 K HN 0.580 nan 8.250 nan 0.000 0.447 170 D N -0.891 119.472 120.400 -0.061 0.000 2.339 170 D HA 0.064 4.705 4.640 0.002 0.000 0.217 170 D C -0.332 175.920 176.300 -0.079 0.000 1.050 170 D CA 0.309 54.273 54.000 -0.060 0.000 0.856 170 D CB 0.209 40.983 40.800 -0.044 0.000 0.922 170 D HN 0.035 nan 8.370 nan 0.000 0.518 171 S N -1.283 114.355 115.700 -0.103 0.000 3.382 171 S HA -0.205 4.266 4.470 0.002 0.000 0.293 171 S C 0.740 175.277 174.600 -0.105 0.000 1.262 171 S CA 1.138 59.266 58.200 -0.121 0.000 0.969 171 S CB -2.659 60.477 63.200 -0.107 0.000 1.136 171 S HN 0.860 nan 8.310 nan 0.000 0.635 172 T N -1.531 112.949 114.554 -0.123 0.000 2.867 172 T HA 0.746 5.097 4.350 0.002 0.000 0.286 172 T C -0.170 174.309 174.700 -0.369 0.000 1.022 172 T CA -0.478 61.585 62.100 -0.062 0.000 0.933 172 T CB 0.824 69.675 68.868 -0.028 0.000 1.280 172 T HN 0.220 nan 8.240 nan 0.000 0.566 173 Y N -1.441 118.614 120.300 -0.409 0.000 2.605 173 Y HA 0.654 5.205 4.550 0.002 0.000 0.343 173 Y C 0.174 175.638 175.900 -0.726 0.000 1.036 173 Y CA -0.903 56.868 58.100 -0.548 0.000 1.065 173 Y CB 2.773 40.832 38.460 -0.669 0.000 1.288 173 Y HN 0.794 nan 8.280 nan 0.000 0.481 174 S N 1.779 117.444 115.700 -0.058 0.000 2.588 174 S HA 0.723 5.194 4.470 0.002 0.000 0.275 174 S C -1.460 173.419 174.600 0.464 0.000 1.130 174 S CA -0.861 57.489 58.200 0.249 0.000 0.855 174 S CB 2.163 65.451 63.200 0.146 0.000 1.116 174 S HN 0.623 nan 8.310 nan 0.000 0.472 175 M N 1.644 121.533 119.600 0.482 0.000 2.520 175 M HA 0.602 5.083 4.480 0.002 0.000 0.283 175 M C -1.745 174.652 176.300 0.162 0.000 1.237 175 M CA -0.338 55.098 55.300 0.227 0.000 0.885 175 M CB 2.208 34.941 32.600 0.222 0.000 1.727 175 M HN 0.629 nan 8.290 nan 0.000 0.468 176 S N 1.523 117.214 115.700 -0.015 0.000 2.594 176 S HA 0.636 5.107 4.470 0.002 0.000 0.296 176 S C -1.550 172.985 174.600 -0.108 0.000 1.124 176 S CA -0.428 57.788 58.200 0.027 0.000 1.011 176 S CB 1.687 64.955 63.200 0.113 0.000 1.016 176 S HN 0.676 nan 8.310 nan 0.000 0.485 177 S N 3.326 119.011 115.700 -0.024 0.000 2.552 177 S HA 0.688 5.159 4.470 0.002 0.000 0.314 177 S C -0.924 173.818 174.600 0.236 0.000 1.099 177 S CA -0.351 57.918 58.200 0.115 0.000 1.070 177 S CB 1.040 64.382 63.200 0.237 0.000 0.998 177 S HN 0.718 nan 8.310 nan 0.000 0.474 178 T N 5.191 119.791 114.554 0.076 0.000 2.792 178 T HA 0.450 4.801 4.350 0.002 0.000 0.280 178 T C -0.906 173.614 174.700 -0.301 0.000 0.990 178 T CA -0.412 61.641 62.100 -0.077 0.000 0.960 178 T CB 1.078 69.876 68.868 -0.116 0.000 0.939 178 T HN 0.531 nan 8.240 nan 0.000 0.439 179 L N 4.163 124.991 121.223 -0.658 0.000 2.265 179 L HA 0.582 4.923 4.340 0.002 0.000 0.289 179 L C -0.373 176.221 176.870 -0.460 0.000 1.033 179 L CA 0.199 54.552 54.840 -0.812 0.000 0.814 179 L CB 0.890 42.069 42.059 -1.466 0.000 1.203 179 L HN 0.593 nan 8.230 nan 0.000 0.423 180 T N 6.657 121.030 114.554 -0.302 0.000 2.792 180 T HA 0.764 5.115 4.350 0.002 0.000 0.280 180 T C -0.965 173.646 174.700 -0.149 0.000 0.990 180 T CA -0.385 61.590 62.100 -0.209 0.000 0.960 180 T CB 1.094 69.869 68.868 -0.154 0.000 0.939 180 T HN 0.472 nan 8.240 nan 0.000 0.439 181 L N -0.172 120.980 121.223 -0.120 0.000 2.518 181 L HA 0.749 5.090 4.340 0.002 0.000 0.257 181 L C 0.332 177.191 176.870 -0.018 0.000 0.980 181 L CA -1.283 53.529 54.840 -0.048 0.000 0.837 181 L CB 0.149 42.206 42.059 -0.005 0.000 1.410 181 L HN 0.622 nan 8.230 nan 0.000 0.410 182 T N -2.307 112.255 114.554 0.013 0.000 2.946 182 T HA 0.054 4.405 4.350 0.002 0.000 0.312 182 T C 0.993 175.735 174.700 0.071 0.000 1.066 182 T CA 0.535 62.651 62.100 0.027 0.000 1.138 182 T CB 0.390 69.279 68.868 0.035 0.000 1.014 182 T HN 1.006 nan 8.240 nan 0.000 0.544 183 K N 1.491 121.926 120.400 0.058 0.000 2.160 183 K HA -0.218 4.103 4.320 0.002 0.000 0.206 183 K C 1.344 178.043 176.600 0.164 0.000 1.047 183 K CA 1.987 58.342 56.287 0.114 0.000 0.930 183 K CB -0.200 32.340 32.500 0.068 0.000 0.720 183 K HN 0.680 nan 8.250 nan 0.000 0.450 184 D N 0.647 121.112 120.400 0.108 0.000 2.117 184 D HA -0.125 4.515 4.640 0.002 0.000 0.198 184 D C 1.881 178.250 176.300 0.116 0.000 0.982 184 D CA 0.793 54.848 54.000 0.092 0.000 0.828 184 D CB -0.033 40.801 40.800 0.057 0.000 0.967 184 D HN 0.253 nan 8.370 nan 0.000 0.464 185 E N -0.094 120.192 120.200 0.144 0.000 2.051 185 E HA -0.174 4.177 4.350 0.002 0.000 0.192 185 E C 2.061 178.844 176.600 0.305 0.000 0.991 185 E CA 0.512 57.030 56.400 0.198 0.000 0.799 185 E CB -0.331 29.469 29.700 0.166 0.000 0.748 185 E HN 0.356 nan 8.360 nan 0.000 0.449 186 Y N 2.134 122.526 120.300 0.153 0.000 2.114 186 Y HA -0.210 4.340 4.550 0.001 0.000 0.282 186 Y C 1.760 177.806 175.900 0.243 0.000 1.165 186 Y CA 2.093 60.305 58.100 0.187 0.000 1.148 186 Y CB -0.126 38.352 38.460 0.030 0.000 0.972 186 Y HN 0.064 nan 8.280 nan 0.000 0.504 187 E N -0.424 119.802 120.200 0.044 0.000 2.482 187 E HA -0.099 4.252 4.350 0.002 0.000 0.196 187 E C 2.073 178.641 176.600 -0.054 0.000 1.047 187 E CA 0.245 56.596 56.400 -0.082 0.000 0.869 187 E CB -0.078 29.633 29.700 0.019 0.000 0.836 187 E HN 0.434 nan 8.360 nan 0.000 0.520 188 R N 0.211 120.710 120.500 -0.002 0.000 2.193 188 R HA -0.018 4.323 4.340 0.002 0.000 0.213 188 R C 0.303 176.401 176.300 -0.337 0.000 1.055 188 R CA 0.754 56.775 56.100 -0.131 0.000 0.995 188 R CB 0.245 30.481 30.300 -0.106 0.000 0.893 188 R HN 0.167 nan 8.270 nan 0.000 0.459 189 H N -2.625 116.401 119.070 -0.074 0.000 3.065 189 H HA 0.324 4.881 4.556 0.001 0.000 0.279 189 H C 0.034 175.243 175.328 -0.199 0.000 1.594 189 H CA -0.585 55.367 56.048 -0.160 0.000 1.547 189 H CB 1.091 30.700 29.762 -0.255 0.000 1.771 189 H HN -0.100 nan 8.280 nan 0.000 0.871 190 N N -1.699 116.907 118.700 -0.157 0.000 2.802 190 N HA 0.118 4.859 4.740 0.002 0.000 0.254 190 N C -0.677 174.671 175.510 -0.270 0.000 1.012 190 N CA 0.137 53.092 53.050 -0.158 0.000 0.986 190 N CB 0.811 39.233 38.487 -0.108 0.000 1.711 190 N HN 0.313 nan 8.380 nan 0.000 0.581 191 S N 0.310 115.792 115.700 -0.363 0.000 2.489 191 S HA 0.360 4.831 4.470 0.002 0.000 0.277 191 S C -1.465 172.775 174.600 -0.599 0.000 1.230 191 S CA -0.159 57.824 58.200 -0.363 0.000 1.053 191 S CB 0.264 63.337 63.200 -0.212 0.000 0.955 191 S HN 0.254 nan 8.310 nan 0.000 0.488 192 Y N 1.365 121.444 120.300 -0.369 0.000 2.326 192 Y HA 0.407 4.958 4.550 0.001 0.000 0.331 192 Y C 0.662 176.500 175.900 -0.103 0.000 0.962 192 Y CA -0.622 57.342 58.100 -0.227 0.000 1.167 192 Y CB 1.709 39.974 38.460 -0.325 0.000 1.148 192 Y HN 0.437 nan 8.280 nan 0.000 0.463 193 T N 2.582 117.220 114.554 0.140 0.000 2.887 193 T HA 0.421 4.772 4.350 0.002 0.000 0.288 193 T C -1.284 173.390 174.700 -0.044 0.000 1.021 193 T CA -0.541 61.590 62.100 0.053 0.000 1.000 193 T CB 1.460 70.317 68.868 -0.019 0.000 1.034 193 T HN 0.699 nan 8.240 nan 0.000 0.467 194 C N 2.963 122.113 119.300 -0.250 0.000 2.340 194 C HA 0.583 5.044 4.460 0.002 0.000 0.323 194 C C -0.587 174.185 174.990 -0.363 0.000 1.260 194 C CA -0.467 58.177 59.018 -0.622 0.000 1.464 194 C CB -0.248 27.057 27.740 -0.726 0.000 2.156 194 C HN 0.922 nan 8.230 nan 0.000 0.476 195 E N 3.626 123.617 120.200 -0.349 0.000 2.155 195 E HA 0.577 4.928 4.350 0.002 0.000 0.264 195 E C -0.696 175.794 176.600 -0.183 0.000 0.886 195 E CA -0.220 56.058 56.400 -0.203 0.000 0.752 195 E CB 1.860 31.481 29.700 -0.132 0.000 1.133 195 E HN 0.810 nan 8.360 nan 0.000 0.414 196 A N 2.923 125.655 122.820 -0.147 0.000 2.276 196 A HA 0.495 4.816 4.320 0.002 0.000 0.316 196 A C -0.231 177.310 177.584 -0.072 0.000 1.229 196 A CA -0.455 51.505 52.037 -0.128 0.000 0.851 196 A CB 1.025 19.931 19.000 -0.155 0.000 1.165 196 A HN 0.463 nan 8.150 nan 0.000 0.513 197 T N 3.421 117.945 114.554 -0.049 0.000 2.758 197 T HA 0.561 4.912 4.350 0.002 0.000 0.285 197 T C -0.693 174.031 174.700 0.040 0.000 0.981 197 T CA -0.027 62.067 62.100 -0.011 0.000 0.965 197 T CB 0.197 69.053 68.868 -0.019 0.000 0.927 197 T HN 0.726 nan 8.240 nan 0.000 0.448 198 H N 1.908 120.936 119.070 -0.070 0.000 3.064 198 H HA 0.260 4.817 4.556 0.002 0.000 0.352 198 H C 0.752 176.068 175.328 -0.019 0.000 1.260 198 H CA -0.636 55.374 56.048 -0.062 0.000 1.160 198 H CB 1.834 31.537 29.762 -0.100 0.000 1.879 198 H HN 0.596 nan 8.280 nan 0.000 0.544 199 K N 1.101 121.195 120.400 -0.510 0.000 2.144 199 K HA -0.188 4.133 4.320 0.002 0.000 0.209 199 K C 1.178 177.768 176.600 -0.016 0.000 1.047 199 K CA 2.572 58.705 56.287 -0.256 0.000 0.927 199 K CB -0.281 32.020 32.500 -0.332 0.000 0.716 199 K HN 0.659 nan 8.250 nan 0.000 0.454 200 T N -1.338 113.333 114.554 0.195 0.000 3.052 200 T HA -0.067 4.284 4.350 0.002 0.000 0.270 200 T C 0.607 175.381 174.700 0.123 0.000 1.147 200 T CA 0.603 62.833 62.100 0.217 0.000 1.089 200 T CB -0.482 68.573 68.868 0.313 0.000 0.875 200 T HN 0.325 nan 8.240 nan 0.000 0.541 201 S N -0.591 115.162 115.700 0.088 0.000 2.542 201 S HA 0.438 4.909 4.470 0.002 0.000 0.276 201 S C 0.699 175.316 174.600 0.028 0.000 1.148 201 S CA -0.280 57.950 58.200 0.051 0.000 0.886 201 S CB 1.409 64.638 63.200 0.048 0.000 1.109 201 S HN 0.266 nan 8.310 nan 0.000 0.458 202 T N -0.388 114.176 114.554 0.017 0.000 2.821 202 T HA 0.069 4.420 4.350 0.002 0.000 0.267 202 T C 0.957 175.659 174.700 0.004 0.000 1.046 202 T CA 1.149 63.253 62.100 0.007 0.000 1.139 202 T CB -0.812 68.060 68.868 0.005 0.000 0.871 202 T HN 1.133 nan 8.240 nan 0.000 0.454 203 S N 3.441 119.144 115.700 0.005 0.000 2.525 203 S HA 0.561 5.032 4.470 0.002 0.000 0.278 203 S C -2.586 172.012 174.600 -0.002 0.000 1.234 203 S CA -1.664 56.536 58.200 -0.001 0.000 1.058 203 S CB 1.126 64.325 63.200 -0.001 0.000 0.983 203 S HN 0.338 nan 8.310 nan 0.000 0.495 204 P HA 0.303 nan 4.420 nan 0.000 0.274 204 P C -0.598 176.684 177.300 -0.029 0.000 1.231 204 P CA -0.534 62.553 63.100 -0.021 0.000 0.790 204 P CB 0.579 32.259 31.700 -0.033 0.000 0.951 205 I N 1.715 122.262 120.570 -0.039 0.000 2.441 205 I HA 0.161 4.332 4.170 0.002 0.000 0.287 205 I C 0.216 176.294 176.117 -0.065 0.000 1.049 205 I CA -0.519 60.755 61.300 -0.044 0.000 1.381 205 I CB 1.032 39.004 38.000 -0.048 0.000 1.409 205 I HN 0.030 nan 8.210 nan 0.000 0.523 206 V N 7.036 126.918 119.914 -0.053 0.000 2.540 206 V HA 0.478 4.599 4.120 0.002 0.000 0.302 206 V C -0.133 175.931 176.094 -0.050 0.000 1.035 206 V CA -0.815 61.447 62.300 -0.063 0.000 0.873 206 V CB 1.859 33.653 31.823 -0.049 0.000 0.992 206 V HN 0.553 nan 8.190 nan 0.000 0.428 207 K N 2.324 122.687 120.400 -0.061 0.000 2.378 207 K HA 0.841 5.161 4.320 0.002 0.000 0.252 207 K C -0.653 175.952 176.600 0.009 0.000 0.931 207 K CA -0.356 55.913 56.287 -0.030 0.000 0.794 207 K CB 2.181 34.651 32.500 -0.049 0.000 1.181 207 K HN 0.759 nan 8.250 nan 0.000 0.425 208 S N 1.834 117.575 115.700 0.068 0.000 2.615 208 S HA 0.836 5.307 4.470 0.002 0.000 0.269 208 S C -1.952 172.789 174.600 0.235 0.000 1.161 208 S CA -0.775 57.495 58.200 0.117 0.000 0.817 208 S CB 0.763 63.978 63.200 0.024 0.000 1.131 208 S HN 0.459 nan 8.310 nan 0.000 0.467 209 F N 0.717 120.724 119.950 0.095 0.000 2.665 209 F HA 0.634 5.162 4.527 0.002 0.000 0.308 209 F C -1.326 174.561 175.800 0.144 0.000 1.112 209 F CA -0.981 57.077 58.000 0.095 0.000 0.972 209 F CB 0.807 39.858 39.000 0.084 0.000 1.295 209 F HN 0.417 nan 8.300 nan 0.000 0.440 210 N N 3.198 121.979 118.700 0.135 0.000 2.455 210 N HA 0.268 5.009 4.740 0.002 0.000 0.280 210 N C 0.717 176.346 175.510 0.198 0.000 1.055 210 N CA -0.570 52.511 53.050 0.050 0.000 0.961 210 N CB 2.214 40.730 38.487 0.050 0.000 1.121 210 N HN 0.882 nan 8.380 nan 0.000 0.476 211 R N 2.472 123.050 120.500 0.131 0.000 2.081 211 R HA -0.166 4.175 4.340 0.002 0.000 0.235 211 R C 1.659 178.042 176.300 0.138 0.000 1.131 211 R CA 1.485 57.703 56.100 0.196 0.000 0.960 211 R CB 0.031 30.344 30.300 0.021 0.000 0.856 211 R HN 0.663 nan 8.270 nan 0.000 0.436 212 N N 1.457 120.201 118.700 0.073 0.000 2.004 212 N HA -0.230 4.511 4.740 0.002 0.000 0.196 212 N C 0.309 175.864 175.510 0.076 0.000 1.064 212 N CA 1.588 54.670 53.050 0.054 0.000 0.855 212 N CB -0.959 37.543 38.487 0.025 0.000 1.056 212 N HN 0.467 nan 8.380 nan 0.000 0.423 213 E N 0.543 120.789 120.200 0.077 0.000 2.470 213 E HA 0.115 4.466 4.350 0.002 0.000 0.258 213 E C 0.097 176.757 176.600 0.100 0.000 1.295 213 E CA -0.663 55.782 56.400 0.075 0.000 1.032 213 E CB 0.271 30.012 29.700 0.067 0.000 0.980 213 E HN 0.312 nan 8.360 nan 0.000 0.500 214 C N 0.000 119.348 119.300 0.079 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.063 59.018 0.075 0.000 1.963 214 C CB 0.000 27.769 27.740 0.049 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568