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 1ilr_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SKMQAFRIWD VNQKTFYLRN NQLVAGYLQG PNVNLEEKID VVPIEPHALF DATA SEQUENCE LGIHGGKMCL ScVKSGDETR LQLEAVNITD LSENRKQDKR FAFIRSDSGP DATA SEQUENCE TTSFESAAcP GWFLCTAMEA DQPVSLTNMP DEGVMVTKFY FQEDE 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.651 174.600 0.085 0.000 1.055 8 S CA 0.000 58.246 58.200 0.077 0.000 1.107 8 S CB 0.000 63.246 63.200 0.077 0.000 0.593 9 K N 1.725 122.178 120.400 0.089 0.000 2.480 9 K HA 0.535 4.855 4.320 -0.001 0.000 0.258 9 K C -0.517 176.146 176.600 0.104 0.000 0.990 9 K CA -1.060 55.277 56.287 0.084 0.000 0.857 9 K CB 1.796 34.334 32.500 0.063 0.000 1.384 9 K HN 0.532 nan 8.250 nan 0.000 0.446 10 M N 3.201 122.858 119.600 0.095 0.000 2.307 10 M HA 0.036 4.515 4.480 -0.001 0.000 0.346 10 M C -0.846 175.522 176.300 0.114 0.000 1.552 10 M CA 0.808 56.174 55.300 0.110 0.000 1.116 10 M CB 0.339 32.990 32.600 0.085 0.000 1.889 10 M HN 0.418 nan 8.290 nan 0.000 0.460 11 Q N 3.107 123.011 119.800 0.173 0.000 2.301 11 Q HA 0.768 5.108 4.340 -0.001 0.000 0.267 11 Q C -1.113 175.009 176.000 0.202 0.000 1.035 11 Q CA -0.991 54.913 55.803 0.167 0.000 0.856 11 Q CB 2.177 31.100 28.738 0.309 0.000 1.337 11 Q HN 0.803 nan 8.270 nan 0.000 0.450 12 A N 1.648 124.490 122.820 0.036 0.000 2.304 12 A HA 0.770 5.090 4.320 -0.001 0.000 0.323 12 A C -1.386 176.123 177.584 -0.125 0.000 1.195 12 A CA -0.295 51.772 52.037 0.051 0.000 0.826 12 A CB 0.398 19.399 19.000 0.002 0.000 1.184 12 A HN 0.556 nan 8.150 nan 0.000 0.496 13 F N 0.610 120.488 119.950 -0.120 0.000 2.588 13 F HA 0.592 5.118 4.527 -0.001 0.000 0.314 13 F C 0.620 176.352 175.800 -0.114 0.000 1.069 13 F CA -0.412 57.432 58.000 -0.259 0.000 0.931 13 F CB 2.288 40.859 39.000 -0.715 0.000 1.260 13 F HN 0.542 nan 8.300 nan 0.000 0.465 14 R N 2.153 122.722 120.500 0.115 0.000 2.532 14 R HA 0.740 5.079 4.340 -0.001 0.000 0.295 14 R C -1.324 175.159 176.300 0.306 0.000 0.968 14 R CA -0.881 55.363 56.100 0.240 0.000 0.916 14 R CB 2.370 32.869 30.300 0.332 0.000 1.124 14 R HN 0.692 nan 8.270 nan 0.000 0.463 15 I N 2.783 123.526 120.570 0.287 0.000 2.686 15 I HA 0.554 4.723 4.170 -0.001 0.000 0.295 15 I C -1.851 174.436 176.117 0.283 0.000 1.114 15 I CA -0.746 60.653 61.300 0.165 0.000 1.038 15 I CB 1.603 39.503 38.000 -0.167 0.000 1.238 15 I HN 0.795 nan 8.210 nan 0.000 0.420 16 W N 5.778 127.179 121.300 0.168 0.000 3.296 16 W HA 0.571 5.230 4.660 -0.001 0.000 0.314 16 W C -1.572 175.214 176.519 0.446 0.000 1.238 16 W CA -0.785 56.694 57.345 0.224 0.000 1.193 16 W CB 0.128 29.698 29.460 0.182 0.000 1.383 16 W HN 0.510 nan 8.180 nan 0.000 0.545 17 D N 0.567 121.303 120.400 0.560 0.000 2.433 17 D HA 0.159 4.798 4.640 -0.001 0.000 0.255 17 D C 1.379 177.894 176.300 0.359 0.000 1.226 17 D CA -0.135 54.042 54.000 0.296 0.000 1.015 17 D CB 0.665 41.515 40.800 0.084 0.000 1.091 17 D HN 0.741 nan 8.370 nan 0.000 0.527 18 V N -2.275 117.742 119.914 0.171 0.000 2.828 18 V HA -0.151 3.968 4.120 -0.001 0.000 0.260 18 V C 0.825 177.098 176.094 0.300 0.000 1.101 18 V CA 1.310 63.807 62.300 0.329 0.000 1.123 18 V CB -0.929 30.953 31.823 0.098 0.000 0.704 18 V HN 0.453 nan 8.190 nan 0.000 0.493 19 N N 0.215 119.069 118.700 0.257 0.000 2.235 19 N HA 0.109 4.849 4.740 -0.001 0.000 0.209 19 N C 0.357 176.092 175.510 0.376 0.000 1.122 19 N CA 0.342 53.553 53.050 0.268 0.000 0.845 19 N CB 0.586 39.211 38.487 0.231 0.000 1.004 19 N HN 0.563 nan 8.380 nan 0.000 0.499 20 Q N -1.091 118.953 119.800 0.407 0.000 2.424 20 Q HA -0.172 4.168 4.340 -0.001 0.000 0.234 20 Q C -0.467 175.743 176.000 0.350 0.000 0.748 20 Q CA 0.921 56.974 55.803 0.418 0.000 1.286 20 Q CB -1.961 26.966 28.738 0.315 0.000 1.494 20 Q HN 0.468 nan 8.270 nan 0.000 0.683 21 K N 1.656 122.186 120.400 0.217 0.000 2.326 21 K HA 0.354 4.674 4.320 -0.001 0.000 0.275 21 K C 0.771 177.515 176.600 0.241 0.000 1.018 21 K CA 0.636 56.910 56.287 -0.023 0.000 0.962 21 K CB 0.610 33.059 32.500 -0.085 0.000 0.953 21 K HN 0.270 nan 8.250 nan 0.000 0.475 22 T N -1.181 113.505 114.554 0.221 0.000 2.950 22 T HA 0.492 4.841 4.350 -0.001 0.000 0.288 22 T C -0.298 174.707 174.700 0.509 0.000 1.035 22 T CA -0.868 61.425 62.100 0.321 0.000 1.028 22 T CB 0.584 69.594 68.868 0.236 0.000 1.109 22 T HN 0.108 nan 8.240 nan 0.000 0.514 23 F N 2.134 122.191 119.950 0.179 0.000 2.385 23 F HA 0.629 5.155 4.527 -0.001 0.000 0.336 23 F C 0.009 175.929 175.800 0.201 0.000 1.100 23 F CA -1.567 56.496 58.000 0.106 0.000 1.116 23 F CB 0.628 39.649 39.000 0.034 0.000 1.166 23 F HN 0.790 nan 8.300 nan 0.000 0.511 24 Y N 0.504 120.901 120.300 0.162 0.000 2.592 24 Y HA 0.657 5.207 4.550 -0.001 0.000 0.334 24 Y C -2.054 173.871 175.900 0.042 0.000 1.136 24 Y CA -1.655 56.508 58.100 0.105 0.000 1.042 24 Y CB 0.704 39.219 38.460 0.093 0.000 1.325 24 Y HN 0.379 nan 8.280 nan 0.000 0.457 25 L N 3.804 125.104 121.223 0.128 0.000 2.350 25 L HA 0.630 4.969 4.340 -0.001 0.000 0.275 25 L C -0.069 176.833 176.870 0.054 0.000 1.099 25 L CA -0.648 54.200 54.840 0.012 0.000 0.808 25 L CB 1.456 43.562 42.059 0.079 0.000 1.149 25 L HN 0.796 nan 8.230 nan 0.000 0.442 26 R N 2.458 122.933 120.500 -0.042 0.000 2.512 26 R HA 0.224 4.563 4.340 -0.001 0.000 0.291 26 R C -0.692 175.602 176.300 -0.010 0.000 1.097 26 R CA -0.549 55.559 56.100 0.013 0.000 0.940 26 R CB 0.773 31.059 30.300 -0.022 0.000 1.198 26 R HN 0.777 nan 8.270 nan 0.000 0.429 27 N N 3.013 121.724 118.700 0.019 0.000 2.725 27 N HA -0.255 4.485 4.740 -0.001 0.000 0.251 27 N C -0.773 174.734 175.510 -0.005 0.000 1.031 27 N CA 0.857 53.912 53.050 0.009 0.000 0.720 27 N CB -0.873 37.615 38.487 0.002 0.000 0.930 27 N HN 0.864 nan 8.380 nan 0.000 0.543 28 N N -1.358 117.344 118.700 0.003 0.000 2.693 28 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 28 N C -1.220 174.263 175.510 -0.045 0.000 1.119 28 N CA 1.368 54.413 53.050 -0.008 0.000 0.717 28 N CB -0.170 38.318 38.487 0.002 0.000 1.071 28 N HN 0.481 nan 8.380 nan 0.000 0.555 29 Q N -0.101 119.658 119.800 -0.068 0.000 2.342 29 Q HA 0.475 4.814 4.340 -0.001 0.000 0.267 29 Q C -0.454 175.445 176.000 -0.168 0.000 1.038 29 Q CA -0.848 54.890 55.803 -0.109 0.000 0.832 29 Q CB 1.915 30.592 28.738 -0.102 0.000 1.323 29 Q HN 0.214 nan 8.270 nan 0.000 0.448 30 L N 2.721 123.814 121.223 -0.216 0.000 2.290 30 L HA 0.422 4.761 4.340 -0.001 0.000 0.284 30 L C -0.562 176.068 176.870 -0.400 0.000 1.078 30 L CA -0.320 54.331 54.840 -0.314 0.000 0.815 30 L CB 1.076 42.919 42.059 -0.361 0.000 1.162 30 L HN 0.501 nan 8.230 nan 0.000 0.435 31 V N 2.127 121.741 119.914 -0.500 0.000 3.001 31 V HA 0.995 5.115 4.120 -0.001 0.000 0.314 31 V C -0.342 175.477 176.094 -0.459 0.000 1.099 31 V CA -0.734 61.270 62.300 -0.494 0.000 0.989 31 V CB 1.469 32.974 31.823 -0.530 0.000 1.040 31 V HN 0.926 nan 8.190 nan 0.000 0.434 32 A N 1.361 124.042 122.820 -0.233 0.000 2.304 32 A HA 1.044 5.364 4.320 -0.001 0.000 0.323 32 A C 0.269 177.872 177.584 0.031 0.000 1.195 32 A CA 0.160 52.204 52.037 0.012 0.000 0.826 32 A CB 0.932 20.003 19.000 0.119 0.000 1.184 32 A HN 2.235 nan 8.150 nan 0.000 0.496 33 G N -0.058 108.817 108.800 0.125 0.000 2.548 33 G HA2 0.521 4.480 3.960 -0.001 0.000 0.301 33 G HA3 0.521 4.480 3.960 -0.001 0.000 0.301 33 G C -1.956 172.843 174.900 -0.169 0.000 1.349 33 G CA -0.526 44.587 45.100 0.023 0.000 0.792 33 G HN 0.488 nan 8.290 nan 0.000 0.481 34 Y N 0.274 120.677 120.300 0.172 0.000 2.353 34 Y HA 0.597 5.147 4.550 0.000 0.000 0.340 34 Y C 0.465 176.369 175.900 0.007 0.000 0.972 34 Y CA -0.600 57.552 58.100 0.087 0.000 1.157 34 Y CB 1.432 39.930 38.460 0.063 0.000 1.157 34 Y HN 0.193 nan 8.280 nan 0.000 0.495 35 L N 4.488 125.765 121.223 0.091 0.000 2.295 35 L HA 0.534 4.874 4.340 -0.001 0.000 0.285 35 L C -0.362 176.513 176.870 0.009 0.000 1.035 35 L CA -0.507 54.319 54.840 -0.024 0.000 0.806 35 L CB 1.318 43.331 42.059 -0.077 0.000 1.214 35 L HN 0.553 nan 8.230 nan 0.000 0.426 36 Q N 1.499 121.292 119.800 -0.012 0.000 2.359 36 Q HA 0.551 4.891 4.340 -0.001 0.000 0.274 36 Q C 0.260 176.247 176.000 -0.022 0.000 1.074 36 Q CA -0.087 55.710 55.803 -0.010 0.000 0.810 36 Q CB 2.732 31.471 28.738 0.000 0.000 1.342 36 Q HN 0.827 nan 8.270 nan 0.000 0.427 37 G N 2.829 111.616 108.800 -0.021 0.000 2.556 37 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.283 37 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.283 37 G C -1.408 173.478 174.900 -0.024 0.000 1.177 37 G CA 0.154 45.241 45.100 -0.021 0.000 0.978 37 G HN 0.574 nan 8.290 nan 0.000 0.554 38 P HA -0.098 nan 4.420 nan 0.000 0.216 38 P C 1.236 178.518 177.300 -0.029 0.000 1.150 38 P CA 1.949 65.036 63.100 -0.021 0.000 0.843 38 P CB -0.277 31.413 31.700 -0.018 0.000 0.787 39 N N -0.505 118.169 118.700 -0.043 0.000 2.550 39 N HA -0.058 4.681 4.740 -0.001 0.000 0.186 39 N C 1.650 177.117 175.510 -0.072 0.000 1.110 39 N CA 0.148 53.155 53.050 -0.071 0.000 0.912 39 N CB -1.075 37.345 38.487 -0.111 0.000 0.968 39 N HN -0.015 nan 8.380 nan 0.000 0.448 40 V N 0.553 120.440 119.914 -0.045 0.000 2.867 40 V HA -0.147 3.973 4.120 -0.001 0.000 0.260 40 V C 1.622 177.710 176.094 -0.011 0.000 1.099 40 V CA 1.265 63.548 62.300 -0.029 0.000 1.122 40 V CB -0.480 31.329 31.823 -0.023 0.000 0.708 40 V HN 0.283 nan 8.190 nan 0.000 0.490 41 N N -0.488 118.206 118.700 -0.011 0.000 2.550 41 N HA -0.033 4.707 4.740 -0.001 0.000 0.186 41 N C 1.119 176.643 175.510 0.023 0.000 1.110 41 N CA 0.580 53.632 53.050 0.004 0.000 0.912 41 N CB -0.038 38.448 38.487 -0.002 0.000 0.968 41 N HN 0.379 nan 8.380 nan 0.000 0.448 42 L N 0.752 121.986 121.223 0.017 0.000 2.492 42 L HA 0.175 4.514 4.340 -0.001 0.000 0.223 42 L C 0.641 177.590 176.870 0.133 0.000 1.132 42 L CA 0.388 55.264 54.840 0.060 0.000 0.850 42 L CB -0.731 41.326 42.059 -0.003 0.000 0.966 42 L HN 0.209 nan 8.230 nan 0.000 0.454 43 E N 1.348 121.612 120.200 0.107 0.000 2.529 43 E HA -0.075 4.274 4.350 -0.001 0.000 0.259 43 E C -0.341 176.364 176.600 0.176 0.000 0.966 43 E CA 0.062 56.555 56.400 0.154 0.000 0.937 43 E CB 0.484 30.247 29.700 0.104 0.000 0.923 43 E HN 0.099 nan 8.360 nan 0.000 0.468 44 E N 3.900 124.235 120.200 0.225 0.000 2.146 44 E HA 0.180 4.529 4.350 -0.001 0.000 0.282 44 E C -0.645 176.062 176.600 0.178 0.000 0.989 44 E CA -0.527 56.003 56.400 0.217 0.000 0.799 44 E CB 1.544 31.386 29.700 0.236 0.000 1.088 44 E HN 0.291 nan 8.360 nan 0.000 0.397 45 K N 1.892 122.384 120.400 0.154 0.000 2.098 45 K HA 0.347 4.667 4.320 -0.001 0.000 0.257 45 K C -0.196 176.486 176.600 0.136 0.000 0.999 45 K CA -0.502 55.864 56.287 0.132 0.000 0.924 45 K CB 0.692 33.258 32.500 0.109 0.000 1.028 45 K HN 0.317 nan 8.250 nan 0.000 0.466 46 I N 2.777 123.434 120.570 0.145 0.000 2.336 46 I HA 0.201 4.371 4.170 -0.001 0.000 0.292 46 I C -0.383 175.843 176.117 0.182 0.000 0.991 46 I CA -0.526 60.861 61.300 0.145 0.000 1.227 46 I CB 1.351 39.446 38.000 0.158 0.000 1.366 46 I HN 0.543 nan 8.210 nan 0.000 0.466 47 D N 5.966 126.453 120.400 0.144 0.000 2.225 47 D HA 0.393 5.033 4.640 -0.001 0.000 0.248 47 D C -0.460 175.941 176.300 0.168 0.000 1.096 47 D CA -0.148 53.947 54.000 0.158 0.000 0.863 47 D CB 2.886 43.754 40.800 0.114 0.000 1.156 47 D HN 0.090 nan 8.370 nan 0.000 0.450 48 V N 2.549 122.593 119.914 0.217 0.000 2.540 48 V HA 0.279 4.398 4.120 -0.001 0.000 0.302 48 V C -0.064 176.149 176.094 0.199 0.000 1.035 48 V CA -0.772 61.642 62.300 0.189 0.000 0.873 48 V CB 2.299 34.184 31.823 0.102 0.000 0.992 48 V HN 0.265 nan 8.190 nan 0.000 0.428 49 V N 7.418 127.455 119.914 0.204 0.000 2.376 49 V HA 0.397 4.517 4.120 -0.001 0.000 0.287 49 V C -2.224 173.958 176.094 0.147 0.000 1.015 49 V CA -1.783 60.638 62.300 0.202 0.000 0.834 49 V CB 2.140 34.123 31.823 0.267 0.000 1.001 49 V HN 0.735 nan 8.190 nan 0.000 0.428 50 P HA 0.275 nan 4.420 nan 0.000 0.271 50 P C -0.709 176.593 177.300 0.003 0.000 1.216 50 P CA 0.099 63.233 63.100 0.056 0.000 0.771 50 P CB 1.234 32.985 31.700 0.085 0.000 0.864 51 I N 2.506 123.042 120.570 -0.058 0.000 2.390 51 I HA 0.200 4.370 4.170 -0.001 0.000 0.283 51 I C 0.545 176.643 176.117 -0.032 0.000 1.016 51 I CA -0.886 60.358 61.300 -0.094 0.000 1.151 51 I CB 1.134 38.983 38.000 -0.250 0.000 1.293 51 I HN 0.174 nan 8.210 nan 0.000 0.458 52 E N 7.850 128.041 120.200 -0.015 0.000 2.442 52 E HA 0.033 4.382 4.350 -0.001 0.000 0.262 52 E C -1.317 175.257 176.600 -0.044 0.000 1.004 52 E CA -0.797 55.593 56.400 -0.017 0.000 0.928 52 E CB 0.528 30.220 29.700 -0.014 0.000 0.937 52 E HN 0.395 nan 8.360 nan 0.000 0.446 53 P HA 0.043 nan 4.420 nan 0.000 0.244 53 P C -0.174 177.124 177.300 -0.002 0.000 1.191 53 P CA 0.709 63.752 63.100 -0.096 0.000 0.829 53 P CB 0.456 32.038 31.700 -0.197 0.000 1.008 54 H N -1.545 117.509 119.070 -0.027 0.000 2.777 54 H HA 0.744 5.300 4.556 -0.001 0.000 0.244 54 H C -0.239 175.066 175.328 -0.038 0.000 1.185 54 H CA -1.544 54.487 56.048 -0.028 0.000 0.945 54 H CB -0.650 29.095 29.762 -0.029 0.000 1.994 54 H HN 0.051 nan 8.280 nan 0.000 0.638 55 A N 0.872 123.787 122.820 0.158 0.000 2.347 55 A HA 0.910 5.229 4.320 -0.001 0.000 0.301 55 A C -1.285 176.285 177.584 -0.022 0.000 1.163 55 A CA -0.467 51.584 52.037 0.024 0.000 0.860 55 A CB 1.416 20.405 19.000 -0.018 0.000 1.367 55 A HN 0.369 nan 8.150 nan 0.000 0.461 56 L N -3.762 117.425 121.223 -0.060 0.000 2.947 56 L HA 0.716 5.055 4.340 -0.001 0.000 0.267 56 L C -1.395 175.453 176.870 -0.037 0.000 1.004 56 L CA -0.640 54.160 54.840 -0.067 0.000 0.937 56 L CB 0.246 42.343 42.059 0.063 0.000 1.496 56 L HN 0.432 nan 8.230 nan 0.000 0.409 57 F N 1.434 121.474 119.950 0.150 0.000 2.422 57 F HA 0.831 5.358 4.527 -0.001 0.000 0.333 57 F C -0.128 175.739 175.800 0.112 0.000 1.095 57 F CA -0.748 57.351 58.000 0.165 0.000 1.038 57 F CB 1.707 40.764 39.000 0.095 0.000 1.156 57 F HN 0.329 nan 8.300 nan 0.000 0.483 58 L N 2.467 123.871 121.223 0.302 0.000 2.362 58 L HA 0.903 5.242 4.340 -0.001 0.000 0.275 58 L C 0.178 177.091 176.870 0.071 0.000 0.998 58 L CA -0.495 54.392 54.840 0.078 0.000 0.820 58 L CB 1.801 43.744 42.059 -0.192 0.000 1.270 58 L HN 0.763 nan 8.230 nan 0.000 0.415 59 G N 2.409 111.238 108.800 0.048 0.000 2.721 59 G HA2 0.815 4.774 3.960 -0.001 0.000 0.296 59 G HA3 0.815 4.774 3.960 -0.001 0.000 0.296 59 G C -1.412 173.501 174.900 0.023 0.000 1.383 59 G CA -0.569 44.547 45.100 0.026 0.000 0.788 59 G HN 0.661 nan 8.290 nan 0.000 0.500 60 I N -4.933 115.631 120.570 -0.011 0.000 3.264 60 I HA 0.697 4.866 4.170 -0.001 0.000 0.315 60 I C -0.203 175.948 176.117 0.057 0.000 1.154 60 I CA -1.226 60.068 61.300 -0.009 0.000 0.962 60 I CB 2.239 40.145 38.000 -0.156 0.000 1.265 60 I HN 0.589 nan 8.210 nan 0.000 0.463 61 H N 1.823 120.921 119.070 0.046 0.000 2.770 61 H HA -0.106 4.450 4.556 -0.001 0.000 0.309 61 H C 0.967 176.312 175.328 0.027 0.000 1.206 61 H CA 0.938 57.007 56.048 0.035 0.000 1.147 61 H CB -1.843 27.936 29.762 0.028 0.000 1.422 61 H HN 1.460 nan 8.280 nan 0.000 0.420 62 G N -1.442 107.445 108.800 0.146 0.000 2.198 62 G HA2 0.088 4.047 3.960 -0.001 0.000 0.257 62 G HA3 0.088 4.047 3.960 -0.001 0.000 0.257 62 G C 1.316 176.257 174.900 0.068 0.000 1.042 62 G CA 1.190 46.343 45.100 0.088 0.000 0.791 62 G HN 1.815 nan 8.290 nan 0.000 0.502 63 G N -1.305 107.536 108.800 0.067 0.000 2.160 63 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.251 63 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.251 63 G C 0.930 175.833 174.900 0.005 0.000 1.008 63 G CA 1.246 46.364 45.100 0.030 0.000 0.724 63 G HN 0.972 nan 8.290 nan 0.000 0.514 64 K N -0.783 119.640 120.400 0.038 0.000 2.314 64 K HA 0.419 4.739 4.320 -0.001 0.000 0.198 64 K C 1.267 177.870 176.600 0.005 0.000 1.045 64 K CA 0.880 57.186 56.287 0.032 0.000 0.988 64 K CB 0.217 32.770 32.500 0.088 0.000 0.783 64 K HN 0.563 nan 8.250 nan 0.000 0.484 65 M N -0.241 119.351 119.600 -0.013 0.000 2.327 65 M HA 0.287 4.767 4.480 -0.001 0.000 0.298 65 M C -1.300 174.986 176.300 -0.024 0.000 1.065 65 M CA -0.668 54.612 55.300 -0.032 0.000 0.916 65 M CB 2.391 34.944 32.600 -0.079 0.000 1.630 65 M HN -0.151 nan 8.290 nan 0.000 0.442 66 C N 2.910 122.224 119.300 0.023 0.000 2.507 66 C HA 0.642 5.101 4.460 -0.001 0.000 0.319 66 C C 0.053 175.188 174.990 0.242 0.000 1.208 66 C CA -0.990 58.087 59.018 0.097 0.000 1.619 66 C CB 1.495 29.215 27.740 -0.034 0.000 2.230 66 C HN 0.787 nan 8.230 nan 0.000 0.492 67 L N 3.091 124.441 121.223 0.212 0.000 2.397 67 L HA 0.543 4.882 4.340 -0.001 0.000 0.271 67 L C 0.526 177.614 176.870 0.362 0.000 1.148 67 L CA 0.632 55.573 54.840 0.169 0.000 0.825 67 L CB 1.008 43.033 42.059 -0.056 0.000 1.117 67 L HN 0.971 nan 8.230 nan 0.000 0.456 68 S N 1.330 117.124 115.700 0.155 0.000 2.607 68 S HA 0.393 4.863 4.470 -0.001 0.000 0.273 68 S C -1.040 173.519 174.600 -0.069 0.000 1.148 68 S CA -0.961 57.185 58.200 -0.090 0.000 0.833 68 S CB 1.698 64.476 63.200 -0.703 0.000 1.130 68 S HN 0.667 nan 8.310 nan 0.000 0.470 69 c N 3.036 121.512 118.600 -0.207 0.000 2.303 69 c HA 0.868 5.437 4.570 -0.001 0.000 0.326 69 c C -0.189 173.742 174.090 -0.265 0.000 1.285 69 c CA 0.077 56.279 56.329 -0.213 0.000 1.675 69 c CB -0.802 41.541 42.510 -0.279 0.000 2.289 69 c HN 1.069 nan 8.230 nan 0.000 0.512 70 V N 3.900 123.671 119.914 -0.238 0.000 2.735 70 V HA 0.646 4.765 4.120 -0.001 0.000 0.310 70 V C -0.805 175.152 176.094 -0.228 0.000 1.061 70 V CA -0.794 61.373 62.300 -0.221 0.000 0.913 70 V CB 1.660 33.377 31.823 -0.176 0.000 1.005 70 V HN 0.828 nan 8.190 nan 0.000 0.428 71 K N 2.166 122.445 120.400 -0.203 0.000 2.347 71 K HA 0.482 4.801 4.320 -0.001 0.000 0.262 71 K C -0.154 176.366 176.600 -0.135 0.000 1.052 71 K CA -0.089 56.082 56.287 -0.194 0.000 0.946 71 K CB 1.592 33.978 32.500 -0.189 0.000 1.220 71 K HN 0.794 nan 8.250 nan 0.000 0.450 72 S N 3.016 118.643 115.700 -0.122 0.000 2.955 72 S HA 0.348 4.817 4.470 -0.001 0.000 0.294 72 S C 0.958 175.518 174.600 -0.068 0.000 1.198 72 S CA 0.476 58.624 58.200 -0.085 0.000 1.008 72 S CB -0.474 62.680 63.200 -0.077 0.000 1.279 72 S HN 0.912 nan 8.310 nan 0.000 0.508 73 G N 3.679 112.443 108.800 -0.060 0.000 2.889 73 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.308 73 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.308 73 G C 0.672 175.546 174.900 -0.043 0.000 1.248 73 G CA 0.954 46.027 45.100 -0.044 0.000 0.982 73 G HN 0.931 nan 8.290 nan 0.000 0.571 74 D N 1.522 121.901 120.400 -0.035 0.000 2.379 74 D HA 0.485 5.125 4.640 -0.001 0.000 0.208 74 D C 0.919 177.199 176.300 -0.033 0.000 1.065 74 D CA 1.276 55.263 54.000 -0.023 0.000 0.848 74 D CB -0.018 40.780 40.800 -0.003 0.000 0.949 74 D HN 0.711 nan 8.370 nan 0.000 0.509 75 E N 0.014 120.177 120.200 -0.063 0.000 2.204 75 E HA 0.465 4.814 4.350 -0.001 0.000 0.276 75 E C -0.844 175.636 176.600 -0.201 0.000 0.974 75 E CA -0.476 55.869 56.400 -0.093 0.000 0.815 75 E CB 1.938 31.601 29.700 -0.062 0.000 1.119 75 E HN 0.096 nan 8.360 nan 0.000 0.393 76 T N 3.568 117.918 114.554 -0.340 0.000 2.853 76 T HA 0.264 4.614 4.350 -0.001 0.000 0.317 76 T C -0.177 174.266 174.700 -0.428 0.000 1.059 76 T CA -0.698 61.043 62.100 -0.599 0.000 0.954 76 T CB 0.049 68.067 68.868 -1.417 0.000 0.994 76 T HN 0.382 nan 8.240 nan 0.000 0.479 77 R N 2.177 122.516 120.500 -0.268 0.000 2.711 77 R HA 0.753 5.092 4.340 -0.001 0.000 0.284 77 R C -0.820 175.403 176.300 -0.129 0.000 0.968 77 R CA -1.143 54.865 56.100 -0.154 0.000 0.924 77 R CB 1.053 31.289 30.300 -0.106 0.000 1.162 77 R HN 0.354 nan 8.270 nan 0.000 0.465 78 L N 1.236 122.419 121.223 -0.067 0.000 2.397 78 L HA 0.295 4.634 4.340 -0.001 0.000 0.271 78 L C -0.575 176.258 176.870 -0.060 0.000 1.148 78 L CA 0.475 55.293 54.840 -0.036 0.000 0.825 78 L CB 1.155 43.206 42.059 -0.013 0.000 1.117 78 L HN 0.833 nan 8.230 nan 0.000 0.456 79 Q N 2.962 122.728 119.800 -0.056 0.000 2.421 79 Q HA 0.529 4.869 4.340 -0.001 0.000 0.280 79 Q C -1.972 174.012 176.000 -0.028 0.000 1.085 79 Q CA -0.903 54.865 55.803 -0.059 0.000 0.807 79 Q CB 2.081 30.771 28.738 -0.080 0.000 1.405 79 Q HN 0.673 nan 8.270 nan 0.000 0.419 80 L N 2.927 124.135 121.223 -0.025 0.000 2.295 80 L HA 0.449 4.789 4.340 -0.001 0.000 0.281 80 L C -1.186 175.701 176.870 0.029 0.000 1.018 80 L CA 0.254 55.093 54.840 -0.001 0.000 0.841 80 L CB 1.311 43.340 42.059 -0.051 0.000 1.218 80 L HN 0.620 nan 8.230 nan 0.000 0.424 81 E N 3.217 123.480 120.200 0.106 0.000 2.202 81 E HA 0.595 4.944 4.350 -0.001 0.000 0.272 81 E C -0.499 176.146 176.600 0.076 0.000 0.951 81 E CA -0.901 55.569 56.400 0.117 0.000 0.813 81 E CB 1.563 31.407 29.700 0.239 0.000 1.151 81 E HN 0.664 nan 8.360 nan 0.000 0.398 82 A N 2.332 125.178 122.820 0.044 0.000 3.037 82 A HA 0.306 4.626 4.320 -0.001 0.000 0.272 82 A C -0.058 177.520 177.584 -0.010 0.000 1.723 82 A CA -0.337 51.709 52.037 0.014 0.000 1.413 82 A CB -0.948 18.061 19.000 0.015 0.000 1.112 82 A HN 0.318 nan 8.150 nan 0.000 0.606 83 V N -0.882 119.001 119.914 -0.051 0.000 2.876 83 V HA 0.591 4.711 4.120 -0.001 0.000 0.312 83 V C -0.680 175.313 176.094 -0.169 0.000 1.085 83 V CA -1.408 60.812 62.300 -0.135 0.000 0.945 83 V CB 1.798 33.466 31.823 -0.258 0.000 1.017 83 V HN 0.411 nan 8.190 nan 0.000 0.428 84 N N 2.457 121.062 118.700 -0.158 0.000 2.470 84 N HA 0.372 5.112 4.740 -0.001 0.000 0.268 84 N C 0.875 176.258 175.510 -0.211 0.000 1.136 84 N CA -0.002 52.967 53.050 -0.135 0.000 0.961 84 N CB 1.261 39.692 38.487 -0.093 0.000 1.067 84 N HN 0.922 nan 8.380 nan 0.000 0.468 85 I N 1.703 122.167 120.570 -0.177 0.000 2.399 85 I HA -0.321 3.848 4.170 -0.001 0.000 0.254 85 I C 1.588 177.590 176.117 -0.191 0.000 1.146 85 I CA 1.335 62.508 61.300 -0.211 0.000 1.412 85 I CB -0.003 37.955 38.000 -0.069 0.000 1.076 85 I HN 0.650 nan 8.210 nan 0.000 0.432 86 T N -3.161 111.324 114.554 -0.115 0.000 3.055 86 T HA -0.058 4.292 4.350 -0.001 0.000 0.265 86 T C 1.312 175.952 174.700 -0.100 0.000 1.111 86 T CA 0.844 62.899 62.100 -0.074 0.000 1.118 86 T CB -0.312 68.536 68.868 -0.034 0.000 0.909 86 T HN 0.296 nan 8.240 nan 0.000 0.501 87 D N 0.996 121.303 120.400 -0.156 0.000 2.333 87 D HA 0.218 4.857 4.640 -0.001 0.000 0.208 87 D C 0.756 176.938 176.300 -0.197 0.000 0.984 87 D CA 0.095 54.007 54.000 -0.147 0.000 0.873 87 D CB -0.064 40.649 40.800 -0.145 0.000 0.935 87 D HN 0.433 nan 8.370 nan 0.000 0.521 88 L N 0.265 121.283 121.223 -0.342 0.000 2.452 88 L HA 0.222 4.561 4.340 -0.001 0.000 0.267 88 L C 0.658 177.418 176.870 -0.183 0.000 1.188 88 L CA -0.017 54.536 54.840 -0.478 0.000 0.821 88 L CB 0.804 42.141 42.059 -1.203 0.000 1.102 88 L HN -0.172 nan 8.230 nan 0.000 0.470 89 S N -0.499 115.199 115.700 -0.003 0.000 2.575 89 S HA 0.181 4.650 4.470 -0.001 0.000 0.278 89 S C 0.513 175.319 174.600 0.344 0.000 1.139 89 S CA -0.783 57.532 58.200 0.191 0.000 0.954 89 S CB 1.468 64.722 63.200 0.090 0.000 1.054 89 S HN 0.754 nan 8.310 nan 0.000 0.483 90 E N 3.162 123.567 120.200 0.341 0.000 2.333 90 E HA -0.113 4.237 4.350 -0.001 0.000 0.198 90 E C 0.478 177.151 176.600 0.123 0.000 1.007 90 E CA 0.915 57.429 56.400 0.189 0.000 0.845 90 E CB -0.230 29.494 29.700 0.040 0.000 0.766 90 E HN 0.543 nan 8.360 nan 0.000 0.507 91 N N 0.772 119.539 118.700 0.112 0.000 2.230 91 N HA 0.044 4.784 4.740 -0.001 0.000 0.202 91 N C -0.334 175.216 175.510 0.066 0.000 1.119 91 N CA -0.011 53.082 53.050 0.071 0.000 0.851 91 N CB 0.595 39.113 38.487 0.052 0.000 0.990 91 N HN 0.129 nan 8.380 nan 0.000 0.497 92 R N 1.428 121.981 120.500 0.087 0.000 2.338 92 R HA 0.193 4.532 4.340 -0.001 0.000 0.317 92 R C 0.904 177.248 176.300 0.074 0.000 0.968 92 R CA -0.524 55.617 56.100 0.067 0.000 0.849 92 R CB 0.935 31.270 30.300 0.058 0.000 1.128 92 R HN -0.316 nan 8.270 nan 0.000 0.448 93 K N 2.571 123.001 120.400 0.050 0.000 2.103 93 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 93 K C 1.466 178.095 176.600 0.047 0.000 1.048 93 K CA 1.781 58.093 56.287 0.041 0.000 0.930 93 K CB 0.127 32.640 32.500 0.022 0.000 0.716 93 K HN 0.618 nan 8.250 nan 0.000 0.444 94 Q N 0.467 120.299 119.800 0.052 0.000 2.230 94 Q HA -0.082 4.258 4.340 -0.001 0.000 0.202 94 Q C 1.114 177.187 176.000 0.122 0.000 0.963 94 Q CA 1.136 56.975 55.803 0.060 0.000 0.866 94 Q CB 0.073 28.841 28.738 0.051 0.000 0.931 94 Q HN 0.245 nan 8.270 nan 0.000 0.452 95 D N -0.298 120.199 120.400 0.163 0.000 2.349 95 D HA -0.038 4.602 4.640 -0.001 0.000 0.215 95 D C 1.179 177.707 176.300 0.379 0.000 1.016 95 D CA 0.300 54.479 54.000 0.298 0.000 0.870 95 D CB 0.061 40.945 40.800 0.141 0.000 0.917 95 D HN 0.183 nan 8.370 nan 0.000 0.524 96 K N 1.337 121.860 120.400 0.205 0.000 2.152 96 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 96 K C 1.975 178.594 176.600 0.032 0.000 1.048 96 K CA 0.805 57.172 56.287 0.134 0.000 0.933 96 K CB 0.151 32.675 32.500 0.040 0.000 0.721 96 K HN 0.127 nan 8.250 nan 0.000 0.447 97 R N -0.702 119.755 120.500 -0.072 0.000 2.249 97 R HA -0.128 4.212 4.340 -0.001 0.000 0.230 97 R C 1.119 177.201 176.300 -0.364 0.000 1.121 97 R CA 1.334 57.261 56.100 -0.288 0.000 0.997 97 R CB -0.369 29.689 30.300 -0.403 0.000 0.867 97 R HN 0.141 nan 8.270 nan 0.000 0.465 98 F N 1.219 121.205 119.950 0.060 0.000 2.754 98 F HA 0.358 4.884 4.527 -0.001 0.000 0.297 98 F C 1.317 177.335 175.800 0.363 0.000 1.122 98 F CA -0.095 58.038 58.000 0.221 0.000 1.400 98 F CB 0.178 39.279 39.000 0.170 0.000 1.117 98 F HN 0.053 nan 8.300 nan 0.000 0.587 99 A N 0.460 123.457 122.820 0.296 0.000 2.401 99 A HA 0.492 4.812 4.320 -0.001 0.000 0.259 99 A C -0.990 176.431 177.584 -0.271 0.000 1.103 99 A CA 0.158 52.215 52.037 0.033 0.000 0.789 99 A CB -0.202 18.746 19.000 -0.086 0.000 1.035 99 A HN 0.169 nan 8.150 nan 0.000 0.491 100 F N 0.946 120.887 119.950 -0.015 0.000 2.556 100 F HA 0.494 5.021 4.527 -0.000 0.000 0.314 100 F C -0.330 175.434 175.800 -0.060 0.000 1.106 100 F CA -0.483 57.509 58.000 -0.014 0.000 0.911 100 F CB 1.992 41.025 39.000 0.055 0.000 1.190 100 F HN 0.322 nan 8.300 nan 0.000 0.448 101 I N 3.241 123.821 120.570 0.017 0.000 2.325 101 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 101 I C 0.156 176.181 176.117 -0.154 0.000 1.019 101 I CA -0.281 60.928 61.300 -0.151 0.000 1.302 101 I CB 1.006 38.819 38.000 -0.312 0.000 1.401 101 I HN 0.462 nan 8.210 nan 0.000 0.485 102 R N 5.197 125.581 120.500 -0.194 0.000 2.297 102 R HA 0.620 4.960 4.340 -0.001 0.000 0.308 102 R C -0.725 175.410 176.300 -0.273 0.000 1.029 102 R CA -0.214 55.692 56.100 -0.322 0.000 0.929 102 R CB 0.780 30.925 30.300 -0.257 0.000 1.046 102 R HN 0.799 nan 8.270 nan 0.000 0.461 103 S N 3.051 118.574 115.700 -0.295 0.000 2.647 103 S HA 0.359 4.829 4.470 -0.001 0.000 0.300 103 S C -1.189 173.306 174.600 -0.176 0.000 1.129 103 S CA -1.125 56.973 58.200 -0.170 0.000 1.029 103 S CB 1.861 65.004 63.200 -0.094 0.000 1.007 103 S HN 0.551 nan 8.310 nan 0.000 0.484 104 D N 1.665 121.996 120.400 -0.114 0.000 2.181 104 D HA 0.628 5.268 4.640 -0.001 0.000 0.248 104 D C -0.724 175.533 176.300 -0.073 0.000 1.020 104 D CA -0.227 53.714 54.000 -0.098 0.000 0.891 104 D CB 1.871 42.641 40.800 -0.051 0.000 1.187 104 D HN 0.517 nan 8.370 nan 0.000 0.443 105 S N 0.284 115.936 115.700 -0.081 0.000 2.614 105 S HA 0.527 4.996 4.470 -0.001 0.000 0.259 105 S C 0.226 174.787 174.600 -0.065 0.000 1.118 105 S CA 0.297 58.458 58.200 -0.065 0.000 1.065 105 S CB 0.161 63.316 63.200 -0.075 0.000 1.121 105 S HN 0.814 nan 8.310 nan 0.000 0.458 106 G N 6.154 114.932 108.800 -0.037 0.000 2.514 106 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.265 106 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.265 106 G C -1.702 173.186 174.900 -0.019 0.000 1.150 106 G CA 0.190 45.276 45.100 -0.023 0.000 0.959 106 G HN 0.658 nan 8.290 nan 0.000 0.556 107 P HA 0.214 nan 4.420 nan 0.000 0.261 107 P C 0.701 177.915 177.300 -0.143 0.000 1.268 107 P CA 1.648 64.755 63.100 0.011 0.000 0.833 107 P CB 0.236 32.014 31.700 0.131 0.000 1.231 108 T N -2.705 111.702 114.554 -0.245 0.000 2.937 108 T HA 0.644 4.994 4.350 -0.001 0.000 0.283 108 T C -0.279 174.281 174.700 -0.233 0.000 1.012 108 T CA -0.433 61.433 62.100 -0.391 0.000 0.997 108 T CB 1.574 70.159 68.868 -0.472 0.000 1.136 108 T HN -0.200 nan 8.240 nan 0.000 0.551 109 T N 1.003 115.421 114.554 -0.226 0.000 2.912 109 T HA 0.657 5.006 4.350 -0.001 0.000 0.299 109 T C -0.849 173.689 174.700 -0.269 0.000 1.052 109 T CA -0.693 61.242 62.100 -0.274 0.000 0.996 109 T CB 1.846 70.514 68.868 -0.334 0.000 1.070 109 T HN 0.692 nan 8.240 nan 0.000 0.465 110 S N 1.124 116.603 115.700 -0.369 0.000 2.566 110 S HA 0.804 5.274 4.470 -0.001 0.000 0.298 110 S C -1.450 172.904 174.600 -0.409 0.000 1.083 110 S CA -0.693 57.426 58.200 -0.135 0.000 0.978 110 S CB 0.759 63.992 63.200 0.055 0.000 1.073 110 S HN 0.534 nan 8.310 nan 0.000 0.491 111 F N 1.449 121.485 119.950 0.144 0.000 2.499 111 F HA 0.436 4.962 4.527 -0.001 0.000 0.333 111 F C 0.268 176.133 175.800 0.109 0.000 1.138 111 F CA -0.599 57.427 58.000 0.043 0.000 0.945 111 F CB 1.341 40.250 39.000 -0.151 0.000 1.181 111 F HN 0.492 nan 8.300 nan 0.000 0.435 112 E N 1.808 122.036 120.200 0.046 0.000 2.179 112 E HA 0.352 4.702 4.350 -0.001 0.000 0.275 112 E C -0.537 175.980 176.600 -0.139 0.000 0.945 112 E CA -0.601 55.582 56.400 -0.363 0.000 0.792 112 E CB 1.616 30.851 29.700 -0.776 0.000 1.125 112 E HN 0.527 nan 8.360 nan 0.000 0.397 113 S N 2.795 118.380 115.700 -0.191 0.000 2.537 113 S HA 0.145 4.615 4.470 -0.001 0.000 0.286 113 S C 0.856 175.237 174.600 -0.364 0.000 1.299 113 S CA 0.390 58.310 58.200 -0.467 0.000 1.067 113 S CB 0.970 63.992 63.200 -0.296 0.000 0.864 113 S HN 0.614 nan 8.310 nan 0.000 0.494 114 A N 4.744 127.311 122.820 -0.421 0.000 1.970 114 A HA 0.309 4.628 4.320 -0.001 0.000 0.216 114 A C 2.156 179.627 177.584 -0.188 0.000 1.170 114 A CA 1.131 53.023 52.037 -0.242 0.000 0.645 114 A CB -0.868 18.014 19.000 -0.197 0.000 0.816 114 A HN 1.145 nan 8.150 nan 0.000 0.447 115 A N -1.864 120.814 122.820 -0.236 0.000 2.132 115 A HA 0.228 4.547 4.320 -0.001 0.000 0.213 115 A C 0.791 178.276 177.584 -0.164 0.000 1.154 115 A CA 1.019 52.946 52.037 -0.182 0.000 0.753 115 A CB -0.386 18.488 19.000 -0.210 0.000 0.826 115 A HN 0.581 nan 8.150 nan 0.000 0.469 116 c N 1.445 119.942 118.600 -0.171 0.000 3.445 116 c HA 0.364 4.933 4.570 -0.001 0.000 0.213 116 c C -2.714 171.440 174.090 0.106 0.000 1.319 116 c CA -1.771 54.497 56.329 -0.102 0.000 1.402 116 c CB 0.166 42.469 42.510 -0.346 0.000 1.819 116 c HN 0.381 nan 8.230 nan 0.000 0.491 117 P HA 0.255 nan 4.420 nan 0.000 0.268 117 P C 0.925 178.290 177.300 0.109 0.000 1.205 117 P CA 1.658 64.773 63.100 0.024 0.000 0.771 117 P CB 0.832 32.526 31.700 -0.009 0.000 0.858 118 G N 1.210 109.981 108.800 -0.048 0.000 2.194 118 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.236 118 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.236 118 G C -0.696 174.132 174.900 -0.120 0.000 0.987 118 G CA -0.524 44.558 45.100 -0.030 0.000 0.635 118 G HN 0.431 nan 8.290 nan 0.000 0.520 119 W N 0.430 121.664 121.300 -0.109 0.000 2.391 119 W HA 0.781 5.441 4.660 -0.001 0.000 0.311 119 W C -0.270 176.175 176.519 -0.125 0.000 1.087 119 W CA -1.007 56.344 57.345 0.010 0.000 1.209 119 W CB 0.591 30.044 29.460 -0.011 0.000 1.273 119 W HN 0.007 nan 8.180 nan 0.000 0.482 120 F N 3.233 123.327 119.950 0.240 0.000 2.522 120 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 120 F C 0.121 176.093 175.800 0.287 0.000 1.077 120 F CA -1.437 56.709 58.000 0.244 0.000 0.944 120 F CB 0.890 39.976 39.000 0.143 0.000 1.175 120 F HN -0.021 nan 8.300 nan 0.000 0.468 121 L N 3.992 125.497 121.223 0.471 0.000 2.485 121 L HA 0.403 4.742 4.340 -0.001 0.000 0.275 121 L C -0.167 176.983 176.870 0.467 0.000 1.207 121 L CA 0.070 55.109 54.840 0.332 0.000 0.855 121 L CB -0.243 41.873 42.059 0.095 0.000 1.114 121 L HN 0.879 nan 8.230 nan 0.000 0.485 122 C N 1.276 120.802 119.300 0.377 0.000 3.318 122 C HA 0.957 5.416 4.460 -0.001 0.000 0.322 122 C C -0.118 175.052 174.990 0.300 0.000 1.398 122 C CA -0.081 59.164 59.018 0.379 0.000 1.339 122 C CB 1.251 29.122 27.740 0.218 0.000 1.668 122 C HN 1.051 nan 8.230 nan 0.000 0.462 123 T N -0.761 113.936 114.554 0.239 0.000 2.901 123 T HA 0.847 5.197 4.350 -0.001 0.000 0.293 123 T C -0.125 174.627 174.700 0.085 0.000 1.084 123 T CA 0.082 62.279 62.100 0.162 0.000 1.008 123 T CB 1.392 70.411 68.868 0.253 0.000 1.170 123 T HN 2.093 nan 8.240 nan 0.000 0.509 124 A N 1.236 124.091 122.820 0.059 0.000 2.286 124 A HA 0.649 4.969 4.320 -0.001 0.000 0.286 124 A C 1.358 178.975 177.584 0.055 0.000 1.097 124 A CA -0.918 51.147 52.037 0.046 0.000 0.821 124 A CB 0.221 19.242 19.000 0.035 0.000 1.076 124 A HN 0.995 nan 8.150 nan 0.000 0.490 125 M N -0.198 119.433 119.600 0.053 0.000 2.254 125 M HA -0.042 4.438 4.480 -0.001 0.000 0.265 125 M C 0.057 176.412 176.300 0.092 0.000 1.066 125 M CA 1.067 56.408 55.300 0.069 0.000 1.123 125 M CB -0.244 32.389 32.600 0.056 0.000 1.388 125 M HN 0.772 nan 8.290 nan 0.000 0.425 126 E N 0.755 121.001 120.200 0.077 0.000 2.343 126 E HA 0.414 4.764 4.350 -0.001 0.000 0.269 126 E C -0.275 176.380 176.600 0.091 0.000 1.047 126 E CA -0.218 56.236 56.400 0.089 0.000 0.874 126 E CB 0.648 30.387 29.700 0.066 0.000 1.033 126 E HN 0.195 nan 8.360 nan 0.000 0.409 127 A N 1.963 124.858 122.820 0.125 0.000 2.332 127 A HA 0.333 4.653 4.320 -0.001 0.000 0.258 127 A C -0.225 177.409 177.584 0.084 0.000 1.087 127 A CA -0.342 51.761 52.037 0.109 0.000 0.802 127 A CB 0.067 19.193 19.000 0.210 0.000 1.042 127 A HN 0.729 nan 8.150 nan 0.000 0.489 128 D N -1.052 119.392 120.400 0.074 0.000 3.012 128 D HA -0.105 4.535 4.640 -0.001 0.000 0.222 128 D C -0.192 176.096 176.300 -0.018 0.000 1.167 128 D CA 1.441 55.472 54.000 0.051 0.000 0.854 128 D CB -1.012 39.856 40.800 0.112 0.000 1.107 128 D HN 0.530 nan 8.370 nan 0.000 0.421 129 Q N -0.083 119.698 119.800 -0.031 0.000 2.214 129 Q HA 0.476 4.815 4.340 -0.001 0.000 0.251 129 Q C -2.095 173.845 176.000 -0.100 0.000 0.936 129 Q CA -1.593 54.184 55.803 -0.043 0.000 0.894 129 Q CB 0.823 29.555 28.738 -0.011 0.000 1.252 129 Q HN 0.125 nan 8.270 nan 0.000 0.448 130 P HA 0.070 nan 4.420 nan 0.000 0.272 130 P C -0.277 176.932 177.300 -0.152 0.000 1.223 130 P CA -0.224 62.784 63.100 -0.153 0.000 0.784 130 P CB 0.681 32.312 31.700 -0.116 0.000 0.923 131 V N 2.246 122.010 119.914 -0.250 0.000 2.715 131 V HA 0.190 4.310 4.120 -0.001 0.000 0.299 131 V C 1.016 177.033 176.094 -0.129 0.000 1.054 131 V CA 0.875 63.022 62.300 -0.254 0.000 1.077 131 V CB 0.477 31.959 31.823 -0.568 0.000 0.972 131 V HN 0.717 nan 8.190 nan 0.000 0.484 132 S N 2.901 118.585 115.700 -0.026 0.000 3.144 132 S HA 0.758 5.228 4.470 -0.001 0.000 0.325 132 S C -1.124 173.554 174.600 0.129 0.000 1.161 132 S CA -0.714 57.508 58.200 0.038 0.000 0.920 132 S CB 1.459 64.696 63.200 0.060 0.000 1.340 132 S HN 0.463 nan 8.310 nan 0.000 0.681 133 L N 1.140 122.485 121.223 0.204 0.000 2.410 133 L HA 0.675 5.014 4.340 -0.001 0.000 0.270 133 L C -0.729 176.425 176.870 0.474 0.000 0.983 133 L CA -0.267 54.787 54.840 0.356 0.000 0.822 133 L CB 2.220 44.495 42.059 0.361 0.000 1.285 133 L HN 0.566 nan 8.230 nan 0.000 0.409 134 T N -0.002 114.790 114.554 0.396 0.000 2.893 134 T HA 0.314 4.663 4.350 -0.001 0.000 0.291 134 T C 0.236 174.889 174.700 -0.078 0.000 1.028 134 T CA -0.565 61.645 62.100 0.183 0.000 0.995 134 T CB 1.296 70.217 68.868 0.087 0.000 1.051 134 T HN 0.813 nan 8.240 nan 0.000 0.470 135 N N 2.653 120.984 118.700 -0.615 0.000 2.214 135 N HA 0.232 4.972 4.740 -0.001 0.000 0.214 135 N C -0.010 175.273 175.510 -0.378 0.000 1.132 135 N CA -0.312 52.249 53.050 -0.815 0.000 0.856 135 N CB 0.232 37.697 38.487 -1.703 0.000 1.020 135 N HN 0.375 nan 8.380 nan 0.000 0.509 136 M N 0.521 119.976 119.600 -0.241 0.000 2.488 136 M HA 0.353 4.832 4.480 -0.001 0.000 0.204 136 M C -2.280 173.928 176.300 -0.153 0.000 0.969 136 M CA -1.801 53.396 55.300 -0.171 0.000 0.720 136 M CB 1.579 34.102 32.600 -0.130 0.000 1.427 136 M HN -0.079 nan 8.290 nan 0.000 0.427 137 P HA -0.084 nan 4.420 nan 0.000 0.210 137 P C 0.230 177.398 177.300 -0.220 0.000 1.191 137 P CA 1.436 64.363 63.100 -0.287 0.000 0.917 137 P CB 0.195 31.531 31.700 -0.607 0.000 0.778 138 D N -0.713 119.557 120.400 -0.216 0.000 2.392 138 D HA -0.083 4.557 4.640 -0.001 0.000 0.228 138 D C 0.698 176.931 176.300 -0.112 0.000 1.003 138 D CA 0.554 54.460 54.000 -0.157 0.000 0.917 138 D CB -0.485 40.228 40.800 -0.145 0.000 0.890 138 D HN 0.382 nan 8.370 nan 0.000 0.532 139 E N 0.393 120.530 120.200 -0.105 0.000 2.296 139 E HA 0.127 4.477 4.350 -0.001 0.000 0.196 139 E C 0.970 177.533 176.600 -0.061 0.000 1.143 139 E CA -0.379 55.975 56.400 -0.076 0.000 1.145 139 E CB 0.020 29.676 29.700 -0.073 0.000 1.215 139 E HN 0.192 nan 8.360 nan 0.000 0.447 140 G N 1.248 110.008 108.800 -0.067 0.000 2.379 140 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.281 140 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.281 140 G C 0.753 175.633 174.900 -0.033 0.000 0.855 140 G CA 0.604 45.673 45.100 -0.052 0.000 1.105 140 G HN 0.308 nan 8.290 nan 0.000 0.482 141 V N -0.641 119.255 119.914 -0.030 0.000 3.219 141 V HA 0.340 4.459 4.120 -0.001 0.000 0.240 141 V C 1.147 177.238 176.094 -0.004 0.000 1.222 141 V CA 0.872 63.164 62.300 -0.012 0.000 1.181 141 V CB 0.067 31.885 31.823 -0.008 0.000 0.941 141 V HN 0.417 nan 8.190 nan 0.000 0.471 142 M N 0.282 119.876 119.600 -0.011 0.000 2.598 142 M HA 0.513 4.993 4.480 -0.001 0.000 0.317 142 M C -0.762 175.522 176.300 -0.027 0.000 1.179 142 M CA -0.768 54.534 55.300 0.004 0.000 0.936 142 M CB 1.929 34.546 32.600 0.028 0.000 1.713 142 M HN -0.132 nan 8.290 nan 0.000 0.460 143 V N 1.957 121.852 119.914 -0.032 0.000 2.465 143 V HA 0.426 4.546 4.120 -0.001 0.000 0.279 143 V C 0.987 176.969 176.094 -0.187 0.000 1.045 143 V CA -0.097 62.130 62.300 -0.122 0.000 0.938 143 V CB 1.017 32.760 31.823 -0.134 0.000 0.986 143 V HN 1.058 nan 8.190 nan 0.000 0.467 144 T N 0.152 114.552 114.554 -0.256 0.000 3.111 144 T HA 0.306 4.655 4.350 -0.001 0.000 0.284 144 T C 0.274 174.781 174.700 -0.322 0.000 0.983 144 T CA -0.466 61.524 62.100 -0.185 0.000 0.900 144 T CB 0.199 69.017 68.868 -0.083 0.000 1.132 144 T HN 0.370 nan 8.240 nan 0.000 0.531 145 K N 1.345 121.410 120.400 -0.559 0.000 2.182 145 K HA 0.719 5.039 4.320 -0.001 0.000 0.262 145 K C -1.368 174.776 176.600 -0.759 0.000 0.957 145 K CA -0.587 55.420 56.287 -0.466 0.000 0.842 145 K CB 1.609 33.902 32.500 -0.345 0.000 1.099 145 K HN 0.235 nan 8.250 nan 0.000 0.438 146 F N 0.518 120.340 119.950 -0.213 0.000 2.626 146 F HA 0.352 4.879 4.527 -0.000 0.000 0.311 146 F C -0.513 175.012 175.800 -0.459 0.000 1.088 146 F CA -1.001 56.871 58.000 -0.214 0.000 0.949 146 F CB 1.207 40.186 39.000 -0.035 0.000 1.322 146 F HN 0.285 nan 8.300 nan 0.000 0.461 147 Y N 1.725 121.859 120.300 -0.276 0.000 2.367 147 Y HA 0.405 4.955 4.550 -0.000 0.000 0.342 147 Y C -0.682 174.932 175.900 -0.476 0.000 0.979 147 Y CA -0.532 57.213 58.100 -0.591 0.000 1.161 147 Y CB 0.825 38.489 38.460 -1.327 0.000 1.155 147 Y HN 0.355 nan 8.280 nan 0.000 0.503 148 F N 5.565 125.389 119.950 -0.209 0.000 2.366 148 F HA 0.374 4.901 4.527 -0.001 0.000 0.366 148 F C -0.534 175.343 175.800 0.129 0.000 1.096 148 F CA -1.142 56.853 58.000 -0.009 0.000 1.060 148 F CB 0.737 39.789 39.000 0.087 0.000 1.282 148 F HN 0.525 nan 8.300 nan 0.000 0.450 149 Q N 3.008 122.822 119.800 0.024 0.000 2.353 149 Q HA 0.525 4.865 4.340 -0.001 0.000 0.268 149 Q C -1.212 174.692 176.000 -0.160 0.000 1.045 149 Q CA -1.051 54.771 55.803 0.033 0.000 0.811 149 Q CB 1.903 30.725 28.738 0.139 0.000 1.305 149 Q HN 0.473 nan 8.270 nan 0.000 0.447 150 E N 2.064 122.017 120.200 -0.411 0.000 2.161 150 E HA -0.052 4.298 4.350 -0.001 0.000 0.263 150 E C -0.397 175.944 176.600 -0.431 0.000 1.185 150 E CA 0.243 56.106 56.400 -0.896 0.000 0.938 150 E CB 0.529 29.794 29.700 -0.726 0.000 1.023 150 E HN 0.798 nan 8.360 nan 0.000 0.433 151 D N 3.971 124.152 120.400 -0.365 0.000 2.144 151 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 151 D C -0.250 175.953 176.300 -0.160 0.000 0.984 151 D CA 1.190 55.094 54.000 -0.159 0.000 0.834 151 D CB 0.297 41.044 40.800 -0.089 0.000 0.955 151 D HN 0.554 nan 8.370 nan 0.000 0.465 152 E N 0.000 120.060 120.200 -0.233 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 152 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440