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 3lqm_1_A DATA FIRST_RESID 20 DATA SEQUENCE MVPPPENVRM NSVNFKNILQ WESPAFAKGQ LTFTAQYLSY RIFQDKcMQT DATA SEQUENCE TLTEcDFSSL SKYGDHTLRV RAEFADEHSD WVQITFSPVD DTIIGPPGMQ DATA SEQUENCE VEVLADCLHM RFLAPKIENE YETWTMKNVY NSWTYNVQYW KQGTDEKFQI DATA SEQUENCE TPQYDFEVLR NLEPWTTYcV QVRGFLPDRN KAGEWSEPVc EQTTHDETVP DATA SEQUENCE S 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.342 176.300 0.070 0.000 1.140 20 M CA 0.000 55.314 55.300 0.023 0.000 0.988 20 M CB 0.000 32.615 32.600 0.025 0.000 1.302 21 V N 6.999 126.910 119.914 -0.006 0.000 2.483 21 V HA 0.739 4.860 4.120 0.001 0.000 0.297 21 V C -2.180 173.860 176.094 -0.090 0.000 1.027 21 V CA -1.122 61.126 62.300 -0.086 0.000 0.855 21 V CB 1.975 33.688 31.823 -0.185 0.000 0.995 21 V HN 0.793 nan 8.190 nan 0.000 0.424 22 P HA 0.277 nan 4.420 nan 0.000 0.271 22 P C -2.717 174.551 177.300 -0.054 0.000 1.218 22 P CA -1.352 61.733 63.100 -0.026 0.000 0.780 22 P CB 0.631 32.352 31.700 0.035 0.000 0.901 23 P HA 0.316 nan 4.420 nan 0.000 0.276 23 P C -2.639 174.677 177.300 0.027 0.000 1.252 23 P CA -2.149 60.938 63.100 -0.021 0.000 0.802 23 P CB -0.854 30.835 31.700 -0.019 0.000 1.035 24 P HA 0.176 nan 4.420 nan 0.000 0.269 24 P C -0.261 177.072 177.300 0.055 0.000 1.209 24 P CA 0.494 63.609 63.100 0.024 0.000 0.776 24 P CB 0.367 31.884 31.700 -0.306 0.000 0.876 25 E N 1.264 121.531 120.200 0.111 0.000 2.222 25 E HA 0.246 4.597 4.350 0.001 0.000 0.267 25 E C -0.105 176.558 176.600 0.105 0.000 0.963 25 E CA -0.820 55.635 56.400 0.091 0.000 0.837 25 E CB 0.454 30.203 29.700 0.081 0.000 1.183 25 E HN 0.308 nan 8.360 nan 0.000 0.403 26 N N 0.736 119.481 118.700 0.074 0.000 2.686 26 N HA -0.174 4.567 4.740 0.001 0.000 0.261 26 N C -1.443 174.121 175.510 0.090 0.000 1.001 26 N CA 0.204 53.293 53.050 0.065 0.000 0.764 26 N CB -0.928 37.588 38.487 0.047 0.000 0.898 26 N HN 0.207 nan 8.380 nan 0.000 0.544 27 V N 2.546 122.519 119.914 0.098 0.000 2.508 27 V HA 0.438 4.558 4.120 0.001 0.000 0.281 27 V C 0.896 177.036 176.094 0.077 0.000 1.041 27 V CA 0.106 62.483 62.300 0.129 0.000 1.016 27 V CB 1.003 32.881 31.823 0.091 0.000 0.984 27 V HN 0.548 nan 8.190 nan 0.000 0.478 28 R N 4.666 125.210 120.500 0.073 0.000 2.692 28 R HA 0.561 4.902 4.340 0.001 0.000 0.269 28 R C -1.450 174.830 176.300 -0.033 0.000 1.030 28 R CA -1.123 54.984 56.100 0.012 0.000 0.882 28 R CB 1.658 31.961 30.300 0.005 0.000 1.250 28 R HN 0.567 nan 8.270 nan 0.000 0.465 29 M N 2.362 121.894 119.600 -0.113 0.000 2.144 29 M HA 0.352 4.832 4.480 0.001 0.000 0.356 29 M C -0.938 175.253 176.300 -0.181 0.000 1.217 29 M CA -0.486 54.664 55.300 -0.249 0.000 1.087 29 M CB 0.603 32.858 32.600 -0.574 0.000 1.609 29 M HN 0.594 nan 8.290 nan 0.000 0.467 30 N N 3.368 121.980 118.700 -0.146 0.000 2.621 30 N HA 0.292 5.032 4.740 0.001 0.000 0.237 30 N C -1.976 173.483 175.510 -0.085 0.000 0.997 30 N CA 0.026 53.025 53.050 -0.085 0.000 0.918 30 N CB 0.733 39.183 38.487 -0.062 0.000 1.122 30 N HN 0.647 nan 8.380 nan 0.000 0.510 31 S N 2.970 118.632 115.700 -0.063 0.000 2.552 31 S HA 0.643 5.113 4.470 0.001 0.000 0.314 31 S C -1.187 173.420 174.600 0.013 0.000 1.099 31 S CA -0.425 57.771 58.200 -0.005 0.000 1.070 31 S CB 0.462 63.715 63.200 0.088 0.000 0.998 31 S HN 0.179 nan 8.310 nan 0.000 0.474 32 V N 5.701 125.620 119.914 0.008 0.000 2.577 32 V HA 0.495 4.616 4.120 0.001 0.000 0.303 32 V C -0.339 175.763 176.094 0.012 0.000 1.042 32 V CA -1.035 61.267 62.300 0.003 0.000 0.872 32 V CB 1.618 33.456 31.823 0.024 0.000 0.998 32 V HN 0.993 nan 8.190 nan 0.000 0.423 33 N N 3.966 122.652 118.700 -0.023 0.000 2.721 33 N HA -0.251 4.489 4.740 0.001 0.000 0.249 33 N C 0.195 175.824 175.510 0.198 0.000 1.072 33 N CA 1.242 54.334 53.050 0.069 0.000 0.710 33 N CB -1.083 37.483 38.487 0.131 0.000 0.993 33 N HN 0.905 nan 8.380 nan 0.000 0.547 34 F N -3.047 116.954 119.950 0.086 0.000 2.914 34 F HA -0.276 4.251 4.527 0.001 0.000 0.304 34 F C 0.901 176.746 175.800 0.075 0.000 0.712 34 F CA 1.366 59.411 58.000 0.076 0.000 1.211 34 F CB -1.409 37.597 39.000 0.010 0.000 1.515 34 F HN 0.226 nan 8.300 nan 0.000 0.350 35 K N 1.952 122.453 120.400 0.169 0.000 2.266 35 K HA 0.290 4.610 4.320 0.001 0.000 0.274 35 K C -0.224 176.430 176.600 0.090 0.000 1.090 35 K CA -0.333 56.023 56.287 0.115 0.000 0.925 35 K CB 0.283 32.826 32.500 0.073 0.000 1.225 35 K HN 0.053 nan 8.250 nan 0.000 0.458 36 N N 6.265 125.032 118.700 0.111 0.000 2.500 36 N HA 0.172 4.913 4.740 0.001 0.000 0.236 36 N C -0.742 174.797 175.510 0.049 0.000 1.022 36 N CA -0.284 52.798 53.050 0.053 0.000 0.935 36 N CB 0.778 39.339 38.487 0.123 0.000 1.147 36 N HN 0.440 nan 8.380 nan 0.000 0.512 37 I N 2.739 123.305 120.570 -0.006 0.000 2.328 37 I HA 0.221 4.391 4.170 0.001 0.000 0.287 37 I C 0.306 176.435 176.117 0.021 0.000 1.012 37 I CA -0.898 60.416 61.300 0.023 0.000 1.195 37 I CB 0.911 38.895 38.000 -0.027 0.000 1.350 37 I HN 0.240 nan 8.210 nan 0.000 0.464 38 L N 8.178 129.509 121.223 0.180 0.000 2.367 38 L HA 0.278 4.619 4.340 0.001 0.000 0.275 38 L C -0.129 176.829 176.870 0.146 0.000 1.129 38 L CA 0.561 55.525 54.840 0.207 0.000 0.839 38 L CB 0.417 42.752 42.059 0.460 0.000 1.133 38 L HN 0.601 nan 8.230 nan 0.000 0.453 39 Q N 4.350 124.198 119.800 0.079 0.000 2.421 39 Q HA 0.647 4.988 4.340 0.001 0.000 0.280 39 Q C -1.650 174.383 176.000 0.055 0.000 1.085 39 Q CA -0.670 55.022 55.803 -0.186 0.000 0.807 39 Q CB 2.272 30.893 28.738 -0.195 0.000 1.405 39 Q HN 0.761 nan 8.270 nan 0.000 0.419 40 W N -0.717 120.499 121.300 -0.139 0.000 2.961 40 W HA 0.633 5.293 4.660 0.001 0.000 0.368 40 W C -1.324 175.095 176.519 -0.167 0.000 1.213 40 W CA -0.867 56.385 57.345 -0.155 0.000 1.173 40 W CB 0.858 30.190 29.460 -0.214 0.000 1.487 40 W HN 0.381 nan 8.180 nan 0.000 0.585 41 E N 0.818 121.091 120.200 0.121 0.000 2.212 41 E HA 0.418 4.769 4.350 0.001 0.000 0.268 41 E C -0.926 175.770 176.600 0.160 0.000 0.902 41 E CA -1.126 55.304 56.400 0.051 0.000 0.779 41 E CB 2.162 31.893 29.700 0.051 0.000 1.172 41 E HN 0.377 nan 8.360 nan 0.000 0.409 42 S N 3.323 119.113 115.700 0.151 0.000 2.531 42 S HA 0.207 4.677 4.470 0.001 0.000 0.279 42 S C -1.999 172.727 174.600 0.209 0.000 1.305 42 S CA -1.275 57.099 58.200 0.290 0.000 1.058 42 S CB 0.330 63.717 63.200 0.311 0.000 0.899 42 S HN 0.297 nan 8.310 nan 0.000 0.493 43 P HA 0.285 nan 4.420 nan 0.000 0.276 43 P C -1.014 176.376 177.300 0.149 0.000 1.252 43 P CA -0.604 62.581 63.100 0.141 0.000 0.802 43 P CB 0.519 32.285 31.700 0.110 0.000 1.035 44 A N 1.602 124.498 122.820 0.126 0.000 2.520 44 A HA 0.382 4.702 4.320 0.001 0.000 0.245 44 A C -0.632 177.076 177.584 0.208 0.000 1.072 44 A CA 0.416 52.529 52.037 0.126 0.000 0.761 44 A CB -0.901 18.146 19.000 0.078 0.000 1.004 44 A HN 0.521 nan 8.150 nan 0.000 0.499 45 F N 1.539 121.468 119.950 -0.035 0.000 2.604 45 F HA 0.520 5.047 4.527 0.001 0.000 0.316 45 F C 0.435 176.164 175.800 -0.118 0.000 1.136 45 F CA -0.197 57.746 58.000 -0.094 0.000 0.989 45 F CB 1.589 40.514 39.000 -0.125 0.000 1.258 45 F HN 0.586 nan 8.300 nan 0.000 0.451 46 A N 4.756 127.174 122.820 -0.671 0.000 2.115 46 A HA 0.138 4.458 4.320 0.001 0.000 0.211 46 A C 1.599 178.810 177.584 -0.623 0.000 1.169 46 A CA 0.428 52.160 52.037 -0.509 0.000 0.787 46 A CB -0.171 18.624 19.000 -0.342 0.000 0.858 46 A HN 0.730 nan 8.150 nan 0.000 0.474 47 K N -0.536 119.158 120.400 -1.177 0.000 2.296 47 K HA 0.289 4.610 4.320 0.001 0.000 0.200 47 K C 0.994 177.329 176.600 -0.442 0.000 1.048 47 K CA 0.648 56.438 56.287 -0.827 0.000 0.966 47 K CB 0.056 31.911 32.500 -1.074 0.000 0.754 47 K HN 0.494 nan 8.250 nan 0.000 0.466 48 G N 0.724 109.335 108.800 -0.315 0.000 2.351 48 G HA2 -0.102 3.859 3.960 0.001 0.000 0.279 48 G HA3 -0.102 3.859 3.960 0.001 0.000 0.279 48 G C -1.836 173.211 174.900 0.246 0.000 1.297 48 G CA -0.922 44.246 45.100 0.114 0.000 0.886 48 G HN 0.068 nan 8.290 nan 0.000 0.493 49 Q N 0.365 120.357 119.800 0.321 0.000 2.293 49 Q HA 0.527 4.867 4.340 0.001 0.000 0.263 49 Q C -0.267 175.869 176.000 0.226 0.000 1.002 49 Q CA -0.254 55.686 55.803 0.229 0.000 0.910 49 Q CB 0.421 29.257 28.738 0.163 0.000 1.185 49 Q HN 0.439 nan 8.270 nan 0.000 0.401 50 L N 3.385 124.637 121.223 0.048 0.000 2.399 50 L HA 0.464 4.805 4.340 0.001 0.000 0.266 50 L C 0.501 177.158 176.870 -0.356 0.000 1.114 50 L CA -0.447 54.258 54.840 -0.224 0.000 0.804 50 L CB 1.473 43.250 42.059 -0.469 0.000 1.146 50 L HN 0.791 nan 8.230 nan 0.000 0.451 51 T N -1.938 112.306 114.554 -0.515 0.000 2.910 51 T HA 0.747 5.097 4.350 0.001 0.000 0.287 51 T C -0.756 173.464 174.700 -0.800 0.000 1.050 51 T CA -0.702 61.149 62.100 -0.415 0.000 1.011 51 T CB 1.690 70.479 68.868 -0.131 0.000 1.195 51 T HN 0.179 nan 8.240 nan 0.000 0.540 52 F N -0.626 119.364 119.950 0.067 0.000 2.588 52 F HA 0.642 5.170 4.527 0.001 0.000 0.310 52 F C 0.096 175.892 175.800 -0.006 0.000 1.082 52 F CA -0.813 57.174 58.000 -0.021 0.000 0.929 52 F CB 2.807 41.804 39.000 -0.006 0.000 1.254 52 F HN 0.595 nan 8.300 nan 0.000 0.455 53 T N 1.898 116.513 114.554 0.102 0.000 2.841 53 T HA 0.768 5.119 4.350 0.001 0.000 0.285 53 T C -0.899 173.922 174.700 0.202 0.000 0.991 53 T CA -0.624 61.559 62.100 0.139 0.000 0.966 53 T CB 1.431 70.359 68.868 0.100 0.000 0.962 53 T HN 0.758 nan 8.240 nan 0.000 0.438 54 A N 3.674 126.628 122.820 0.225 0.000 2.365 54 A HA 0.824 5.145 4.320 0.001 0.000 0.318 54 A C -0.609 177.188 177.584 0.356 0.000 1.091 54 A CA -0.750 51.462 52.037 0.291 0.000 0.763 54 A CB 1.240 20.469 19.000 0.381 0.000 1.248 54 A HN 0.767 nan 8.150 nan 0.000 0.442 55 Q N -0.133 119.863 119.800 0.326 0.000 2.484 55 Q HA 0.633 4.973 4.340 0.001 0.000 0.285 55 Q C -1.646 174.634 176.000 0.466 0.000 1.097 55 Q CA -0.764 55.229 55.803 0.318 0.000 0.802 55 Q CB 2.489 31.226 28.738 -0.002 0.000 1.444 55 Q HN 0.835 nan 8.270 nan 0.000 0.429 56 Y N -1.409 119.110 120.300 0.366 0.000 2.536 56 Y HA 0.729 5.279 4.550 0.001 0.000 0.347 56 Y C -1.335 174.662 175.900 0.161 0.000 1.000 56 Y CA -1.602 56.657 58.100 0.266 0.000 1.051 56 Y CB 0.999 39.597 38.460 0.230 0.000 1.259 56 Y HN 0.514 nan 8.280 nan 0.000 0.468 57 L N 2.856 124.020 121.223 -0.097 0.000 2.319 57 L HA 0.495 4.836 4.340 0.001 0.000 0.280 57 L C -0.161 176.527 176.870 -0.303 0.000 1.099 57 L CA 0.412 54.908 54.840 -0.572 0.000 0.828 57 L CB 1.135 42.759 42.059 -0.724 0.000 1.150 57 L HN 0.747 nan 8.230 nan 0.000 0.442 58 S N 4.425 119.897 115.700 -0.380 0.000 2.718 58 S HA 0.563 5.033 4.470 0.001 0.000 0.294 58 S C -0.329 174.155 174.600 -0.193 0.000 1.157 58 S CA -0.208 57.835 58.200 -0.262 0.000 1.121 58 S CB -0.286 62.807 63.200 -0.179 0.000 1.015 58 S HN 0.700 nan 8.310 nan 0.000 0.479 59 Y N 2.704 122.950 120.300 -0.091 0.000 2.865 59 Y HA -0.371 4.180 4.550 0.001 0.000 0.468 59 Y C 1.630 177.445 175.900 -0.142 0.000 1.179 59 Y CA 1.470 59.516 58.100 -0.089 0.000 2.593 59 Y CB -0.832 37.590 38.460 -0.063 0.000 1.207 59 Y HN 0.592 nan 8.280 nan 0.000 0.626 60 R N 1.195 121.729 120.500 0.057 0.000 2.437 60 R HA 0.378 4.718 4.340 0.001 0.000 0.257 60 R C -0.515 175.701 176.300 -0.141 0.000 0.927 60 R CA 0.694 56.754 56.100 -0.066 0.000 1.078 60 R CB 0.457 30.746 30.300 -0.018 0.000 1.161 60 R HN 0.418 nan 8.270 nan 0.000 0.529 61 I N -2.401 118.077 120.570 -0.152 0.000 2.545 61 I HA 0.454 4.625 4.170 0.001 0.000 0.292 61 I C -0.690 175.269 176.117 -0.263 0.000 1.040 61 I CA -1.172 60.034 61.300 -0.157 0.000 1.068 61 I CB 1.431 39.406 38.000 -0.041 0.000 1.251 61 I HN -0.295 nan 8.210 nan 0.000 0.424 62 F N 4.052 123.893 119.950 -0.182 0.000 2.495 62 F HA 0.260 4.788 4.527 0.001 0.000 0.365 62 F C 0.716 176.360 175.800 -0.259 0.000 1.090 62 F CA 0.343 58.181 58.000 -0.269 0.000 1.235 62 F CB 0.671 39.471 39.000 -0.333 0.000 1.119 62 F HN 0.441 nan 8.300 nan 0.000 0.562 63 Q N 2.637 122.305 119.800 -0.220 0.000 2.309 63 Q HA 0.272 4.612 4.340 0.001 0.000 0.264 63 Q C -0.976 174.999 176.000 -0.041 0.000 1.008 63 Q CA -0.929 54.753 55.803 -0.202 0.000 0.853 63 Q CB 1.889 30.381 28.738 -0.410 0.000 1.314 63 Q HN 0.492 nan 8.270 nan 0.000 0.448 64 D N 1.534 121.978 120.400 0.074 0.000 2.389 64 D HA 0.031 4.671 4.640 0.001 0.000 0.247 64 D C 0.707 177.131 176.300 0.207 0.000 1.128 64 D CA 0.103 54.192 54.000 0.148 0.000 0.884 64 D CB 1.420 42.292 40.800 0.120 0.000 1.194 64 D HN 0.341 nan 8.370 nan 0.000 0.441 65 K N 0.715 121.236 120.400 0.201 0.000 2.286 65 K HA 0.186 4.506 4.320 0.001 0.000 0.203 65 K C -0.377 176.213 176.600 -0.018 0.000 1.078 65 K CA 0.514 56.838 56.287 0.061 0.000 0.957 65 K CB 0.428 32.777 32.500 -0.251 0.000 1.018 65 K HN 0.432 nan 8.250 nan 0.000 0.484 66 c N 1.573 120.187 118.600 0.024 0.000 2.364 66 c HA 0.567 5.137 4.570 0.001 0.000 0.324 66 c C -0.726 173.431 174.090 0.112 0.000 1.234 66 c CA -0.979 55.385 56.329 0.059 0.000 1.417 66 c CB 0.556 43.119 42.510 0.089 0.000 2.101 66 c HN 0.501 nan 8.230 nan 0.000 0.466 67 M N 3.538 123.194 119.600 0.093 0.000 2.114 67 M HA 0.240 4.721 4.480 0.001 0.000 0.332 67 M C -0.098 176.249 176.300 0.079 0.000 1.014 67 M CA 0.309 55.662 55.300 0.089 0.000 0.956 67 M CB 0.707 33.349 32.600 0.069 0.000 1.551 67 M HN 0.942 nan 8.290 nan 0.000 0.427 68 Q N 1.319 121.164 119.800 0.075 0.000 2.452 68 Q HA -0.168 4.173 4.340 0.001 0.000 0.318 68 Q C -0.189 175.868 176.000 0.094 0.000 1.386 68 Q CA 0.899 56.732 55.803 0.049 0.000 0.872 68 Q CB -1.614 27.130 28.738 0.010 0.000 1.151 68 Q HN 0.823 nan 8.270 nan 0.000 0.417 69 T N -1.196 113.467 114.554 0.182 0.000 2.899 69 T HA 0.266 4.616 4.350 0.001 0.000 0.295 69 T C 1.499 176.362 174.700 0.272 0.000 1.033 69 T CA 0.371 62.599 62.100 0.214 0.000 1.084 69 T CB 1.061 70.090 68.868 0.268 0.000 0.979 69 T HN 0.410 nan 8.240 nan 0.000 0.532 70 T N 2.625 117.304 114.554 0.210 0.000 3.081 70 T HA 0.305 4.655 4.350 0.001 0.000 0.250 70 T C 0.914 175.782 174.700 0.280 0.000 1.100 70 T CA -0.064 62.170 62.100 0.223 0.000 1.038 70 T CB -0.242 68.704 68.868 0.130 0.000 0.962 70 T HN 0.432 nan 8.240 nan 0.000 0.516 71 L N 1.883 123.248 121.223 0.237 0.000 2.454 71 L HA 0.401 4.742 4.340 0.001 0.000 0.256 71 L C 1.502 178.360 176.870 -0.020 0.000 1.136 71 L CA -0.676 54.217 54.840 0.089 0.000 0.804 71 L CB 0.640 42.699 42.059 -0.001 0.000 1.181 71 L HN 0.173 nan 8.230 nan 0.000 0.469 72 T N -2.918 111.396 114.554 -0.401 0.000 3.223 72 T HA 0.262 4.612 4.350 0.001 0.000 0.259 72 T C -0.075 173.561 174.700 -1.774 0.000 1.015 72 T CA -0.481 60.925 62.100 -1.157 0.000 0.908 72 T CB -0.517 67.873 68.868 -0.797 0.000 1.054 72 T HN 0.731 nan 8.240 nan 0.000 0.567 73 E N -0.802 118.700 120.200 -1.163 0.000 2.423 73 E HA 0.599 4.949 4.350 0.001 0.000 0.280 73 E C -1.837 174.615 176.600 -0.246 0.000 1.030 73 E CA -1.316 54.569 56.400 -0.858 0.000 0.812 73 E CB 1.418 30.849 29.700 -0.448 0.000 1.313 73 E HN 0.119 nan 8.360 nan 0.000 0.456 74 c N 1.428 120.041 118.600 0.021 0.000 2.608 74 c HA 0.389 4.959 4.570 0.001 0.000 0.325 74 c C -1.290 172.796 174.090 -0.007 0.000 1.147 74 c CA -0.553 55.817 56.329 0.068 0.000 1.359 74 c CB 1.181 43.806 42.510 0.191 0.000 1.912 74 c HN 0.817 nan 8.230 nan 0.000 0.466 75 D N 3.117 123.449 120.400 -0.113 0.000 2.336 75 D HA 0.259 4.900 4.640 0.001 0.000 0.249 75 D C -0.196 175.986 176.300 -0.197 0.000 1.213 75 D CA 0.053 54.001 54.000 -0.086 0.000 0.870 75 D CB 0.318 41.074 40.800 -0.074 0.000 1.076 75 D HN 0.556 nan 8.370 nan 0.000 0.483 76 F N 1.866 121.799 119.950 -0.028 0.000 2.750 76 F HA 0.110 4.638 4.527 0.001 0.000 0.297 76 F C 2.124 177.889 175.800 -0.058 0.000 1.138 76 F CA -0.304 57.657 58.000 -0.065 0.000 1.346 76 F CB 0.396 39.353 39.000 -0.072 0.000 0.965 76 F HN 0.258 nan 8.300 nan 0.000 0.514 77 S N -0.537 115.215 115.700 0.087 0.000 2.442 77 S HA -0.169 4.302 4.470 0.001 0.000 0.236 77 S C 2.215 176.841 174.600 0.044 0.000 1.007 77 S CA 1.425 59.677 58.200 0.086 0.000 0.965 77 S CB -0.273 62.964 63.200 0.061 0.000 0.773 77 S HN 0.515 nan 8.310 nan 0.000 0.504 78 S N 0.897 116.590 115.700 -0.010 0.000 2.561 78 S HA 0.173 4.644 4.470 0.001 0.000 0.225 78 S C 0.528 175.069 174.600 -0.099 0.000 0.977 78 S CA -0.109 58.065 58.200 -0.044 0.000 0.926 78 S CB -0.587 62.578 63.200 -0.060 0.000 0.769 78 S HN 0.340 nan 8.310 nan 0.000 0.533 79 L N 3.549 124.695 121.223 -0.128 0.000 2.490 79 L HA 0.132 4.472 4.340 0.001 0.000 0.274 79 L C 0.832 177.655 176.870 -0.077 0.000 1.201 79 L CA -0.434 54.247 54.840 -0.266 0.000 0.869 79 L CB 0.226 42.006 42.059 -0.465 0.000 1.123 79 L HN 0.350 nan 8.230 nan 0.000 0.484 80 S N 2.393 118.119 115.700 0.043 0.000 2.563 80 S HA 0.000 4.471 4.470 0.001 0.000 0.294 80 S C 0.832 175.489 174.600 0.095 0.000 1.279 80 S CA -0.446 57.814 58.200 0.101 0.000 1.069 80 S CB 0.605 63.907 63.200 0.170 0.000 0.828 80 S HN 0.626 nan 8.310 nan 0.000 0.497 81 K N 1.819 122.119 120.400 -0.166 0.000 2.283 81 K HA -0.099 4.222 4.320 0.001 0.000 0.202 81 K C 0.635 176.994 176.600 -0.403 0.000 1.048 81 K CA 1.475 57.553 56.287 -0.349 0.000 0.948 81 K CB -0.287 31.686 32.500 -0.878 0.000 0.742 81 K HN 0.789 nan 8.250 nan 0.000 0.458 82 Y N 0.559 120.864 120.300 0.009 0.000 2.478 82 Y HA 0.176 4.727 4.550 0.001 0.000 0.261 82 Y C 1.576 177.429 175.900 -0.078 0.000 1.127 82 Y CA -0.357 57.727 58.100 -0.027 0.000 1.288 82 Y CB -0.187 38.246 38.460 -0.044 0.000 1.084 82 Y HN -0.047 nan 8.280 nan 0.000 0.530 83 G N 0.124 108.916 108.800 -0.015 0.000 2.634 83 G HA2 0.167 4.127 3.960 0.001 0.000 0.255 83 G HA3 0.167 4.127 3.960 0.001 0.000 0.255 83 G C -0.731 173.883 174.900 -0.476 0.000 1.205 83 G CA -0.447 44.468 45.100 -0.308 0.000 0.884 83 G HN 0.044 nan 8.290 nan 0.000 0.549 84 D N 0.338 120.456 120.400 -0.470 0.000 2.427 84 D HA 0.298 4.939 4.640 0.001 0.000 0.226 84 D C -0.351 175.734 176.300 -0.358 0.000 1.076 84 D CA 0.040 53.855 54.000 -0.307 0.000 0.849 84 D CB 1.117 41.820 40.800 -0.161 0.000 1.052 84 D HN 0.361 nan 8.370 nan 0.000 0.515 85 H N -0.105 118.965 119.070 -0.000 0.000 2.525 85 H HA 0.507 5.063 4.556 0.001 0.000 0.340 85 H C -0.005 175.359 175.328 0.060 0.000 1.168 85 H CA -0.400 55.674 56.048 0.043 0.000 1.247 85 H CB 1.501 31.322 29.762 0.097 0.000 1.568 85 H HN 0.023 nan 8.280 nan 0.000 0.536 86 T N 2.951 117.623 114.554 0.197 0.000 2.841 86 T HA 0.500 4.850 4.350 0.001 0.000 0.285 86 T C -0.672 174.152 174.700 0.207 0.000 0.991 86 T CA -0.781 61.415 62.100 0.159 0.000 0.966 86 T CB 0.557 69.497 68.868 0.120 0.000 0.962 86 T HN 0.260 nan 8.240 nan 0.000 0.438 87 L N 3.244 124.531 121.223 0.106 0.000 2.354 87 L HA 0.834 5.175 4.340 0.001 0.000 0.264 87 L C -0.135 176.706 176.870 -0.050 0.000 1.008 87 L CA -1.322 53.517 54.840 -0.003 0.000 0.819 87 L CB 2.209 44.072 42.059 -0.327 0.000 1.339 87 L HN 0.633 nan 8.230 nan 0.000 0.420 88 R N 0.630 121.057 120.500 -0.123 0.000 2.680 88 R HA 0.887 5.227 4.340 0.001 0.000 0.269 88 R C -2.087 174.210 176.300 -0.005 0.000 1.026 88 R CA -0.832 55.160 56.100 -0.180 0.000 0.889 88 R CB 2.387 32.343 30.300 -0.574 0.000 1.241 88 R HN 0.378 nan 8.270 nan 0.000 0.463 89 V N 1.656 121.651 119.914 0.135 0.000 3.012 89 V HA 0.759 4.879 4.120 0.001 0.000 0.307 89 V C -1.463 174.685 176.094 0.090 0.000 1.166 89 V CA -0.722 61.639 62.300 0.101 0.000 0.974 89 V CB 2.332 33.947 31.823 -0.347 0.000 1.040 89 V HN 0.998 nan 8.190 nan 0.000 0.428 90 R N 4.583 125.040 120.500 -0.071 0.000 2.799 90 R HA 0.945 5.286 4.340 0.001 0.000 0.270 90 R C -0.999 175.197 176.300 -0.173 0.000 1.010 90 R CA -0.412 55.531 56.100 -0.261 0.000 0.916 90 R CB 1.993 31.846 30.300 -0.745 0.000 1.228 90 R HN 1.036 nan 8.270 nan 0.000 0.469 91 A N 1.031 123.747 122.820 -0.173 0.000 2.295 91 A HA 0.574 4.895 4.320 0.001 0.000 0.318 91 A C -0.784 176.605 177.584 -0.325 0.000 1.134 91 A CA -0.661 51.196 52.037 -0.299 0.000 0.827 91 A CB 0.888 19.736 19.000 -0.253 0.000 1.136 91 A HN 0.783 nan 8.150 nan 0.000 0.493 92 E N -0.408 119.566 120.200 -0.377 0.000 2.340 92 E HA 0.600 4.951 4.350 0.001 0.000 0.273 92 E C -2.028 174.494 176.600 -0.130 0.000 0.891 92 E CA -0.402 55.873 56.400 -0.209 0.000 0.757 92 E CB 2.626 32.229 29.700 -0.162 0.000 1.231 92 E HN 0.490 nan 8.360 nan 0.000 0.439 93 F N 1.487 121.310 119.950 -0.212 0.000 2.623 93 F HA 0.503 5.030 4.527 0.001 0.000 0.323 93 F C 0.051 175.820 175.800 -0.052 0.000 1.158 93 F CA 0.522 58.445 58.000 -0.129 0.000 1.030 93 F CB 0.951 39.883 39.000 -0.113 0.000 1.280 93 F HN 0.806 nan 8.300 nan 0.000 0.474 94 A N 4.115 126.469 122.820 -0.777 0.000 5.479 94 A HA -0.283 4.038 4.320 0.001 0.000 0.301 94 A C 0.757 178.200 177.584 -0.235 0.000 1.961 94 A CA 1.522 53.244 52.037 -0.525 0.000 0.716 94 A CB -1.693 17.026 19.000 -0.469 0.000 1.266 94 A HN 0.756 nan 8.150 nan 0.000 0.372 95 D N 1.668 121.979 120.400 -0.148 0.000 2.368 95 D HA 0.262 4.902 4.640 0.001 0.000 0.218 95 D C 0.319 176.563 176.300 -0.093 0.000 1.112 95 D CA 0.546 54.492 54.000 -0.092 0.000 0.834 95 D CB 0.181 40.938 40.800 -0.071 0.000 0.953 95 D HN 0.618 nan 8.370 nan 0.000 0.505 96 E N 0.211 120.354 120.200 -0.094 0.000 2.232 96 E HA 0.431 4.782 4.350 0.001 0.000 0.265 96 E C -0.359 176.158 176.600 -0.139 0.000 1.001 96 E CA -0.686 55.615 56.400 -0.166 0.000 0.870 96 E CB 1.248 30.911 29.700 -0.062 0.000 1.175 96 E HN 0.202 nan 8.360 nan 0.000 0.407 97 H N -2.302 116.687 119.070 -0.136 0.000 3.037 97 H HA 0.419 4.976 4.556 0.001 0.000 0.355 97 H C -0.826 174.357 175.328 -0.241 0.000 1.263 97 H CA -1.092 54.819 56.048 -0.229 0.000 1.129 97 H CB 0.657 30.235 29.762 -0.307 0.000 1.861 97 H HN 0.445 nan 8.280 nan 0.000 0.546 98 S N 0.487 116.130 115.700 -0.095 0.000 2.686 98 S HA 0.276 4.746 4.470 0.001 0.000 0.270 98 S C -0.156 174.345 174.600 -0.164 0.000 1.194 98 S CA -0.721 57.406 58.200 -0.121 0.000 0.990 98 S CB 0.647 63.760 63.200 -0.144 0.000 1.029 98 S HN 0.670 nan 8.310 nan 0.000 0.560 99 D N -0.020 120.305 120.400 -0.125 0.000 2.360 99 D HA 0.244 4.885 4.640 0.001 0.000 0.242 99 D C -0.587 175.613 176.300 -0.166 0.000 1.184 99 D CA 0.003 53.932 54.000 -0.118 0.000 0.930 99 D CB 0.242 41.033 40.800 -0.015 0.000 1.161 99 D HN 0.619 nan 8.370 nan 0.000 0.447 100 W N -0.230 121.018 121.300 -0.086 0.000 2.237 100 W HA 0.401 5.062 4.660 0.001 0.000 0.335 100 W C -0.227 176.226 176.519 -0.111 0.000 1.230 100 W CA -0.661 56.600 57.345 -0.139 0.000 1.253 100 W CB 0.794 30.131 29.460 -0.206 0.000 1.129 100 W HN -0.119 nan 8.180 nan 0.000 0.590 101 V N 2.744 122.760 119.914 0.170 0.000 2.378 101 V HA 0.249 4.370 4.120 0.001 0.000 0.288 101 V C -0.268 175.850 176.094 0.040 0.000 1.016 101 V CA -0.966 61.375 62.300 0.069 0.000 0.840 101 V CB 1.043 32.879 31.823 0.021 0.000 0.994 101 V HN 0.539 nan 8.190 nan 0.000 0.431 102 Q N 4.988 124.800 119.800 0.019 0.000 2.306 102 Q HA 0.849 5.190 4.340 0.001 0.000 0.265 102 Q C -1.092 174.915 176.000 0.013 0.000 1.022 102 Q CA -0.653 55.143 55.803 -0.012 0.000 0.853 102 Q CB 2.391 31.111 28.738 -0.029 0.000 1.327 102 Q HN 0.864 nan 8.270 nan 0.000 0.449 103 I N -1.190 119.388 120.570 0.013 0.000 3.191 103 I HA 0.702 4.873 4.170 0.001 0.000 0.313 103 I C -0.839 175.314 176.117 0.060 0.000 1.193 103 I CA -0.953 60.366 61.300 0.031 0.000 0.968 103 I CB 2.424 40.431 38.000 0.012 0.000 1.262 103 I HN 0.633 nan 8.210 nan 0.000 0.456 104 T N -0.091 114.517 114.554 0.089 0.000 2.912 104 T HA 0.796 5.147 4.350 0.001 0.000 0.288 104 T C -1.045 173.791 174.700 0.226 0.000 1.030 104 T CA -0.583 61.593 62.100 0.126 0.000 1.020 104 T CB 2.019 70.936 68.868 0.083 0.000 1.056 104 T HN 0.737 nan 8.240 nan 0.000 0.480 105 F N 0.697 120.664 119.950 0.029 0.000 2.639 105 F HA 0.566 5.094 4.527 0.001 0.000 0.320 105 F C -1.529 174.318 175.800 0.079 0.000 1.128 105 F CA -0.652 57.370 58.000 0.037 0.000 1.037 105 F CB 1.912 40.918 39.000 0.010 0.000 1.288 105 F HN 0.675 nan 8.300 nan 0.000 0.463 106 S N 7.930 123.289 115.700 -0.567 0.000 2.667 106 S HA 0.312 4.782 4.470 0.001 0.000 0.304 106 S C -2.161 171.986 174.600 -0.754 0.000 1.135 106 S CA -1.115 56.795 58.200 -0.482 0.000 1.125 106 S CB 1.706 64.775 63.200 -0.218 0.000 0.996 106 S HN 0.495 nan 8.310 nan 0.000 0.474 107 P HA -0.216 nan 4.420 nan 0.000 0.216 107 P C 1.816 179.028 177.300 -0.148 0.000 1.167 107 P CA 1.316 64.132 63.100 -0.473 0.000 0.914 107 P CB -0.190 31.527 31.700 0.028 0.000 0.793 108 V N -2.640 117.314 119.914 0.067 0.000 2.568 108 V HA -0.206 3.915 4.120 0.001 0.000 0.253 108 V C 1.561 177.742 176.094 0.144 0.000 1.072 108 V CA 2.321 64.762 62.300 0.236 0.000 1.084 108 V CB -1.374 30.608 31.823 0.265 0.000 0.676 108 V HN 0.064 nan 8.190 nan 0.000 0.469 109 D N -0.085 120.308 120.400 -0.012 0.000 2.324 109 D HA 0.005 4.645 4.640 0.001 0.000 0.212 109 D C 1.509 177.771 176.300 -0.063 0.000 0.984 109 D CA 1.067 55.051 54.000 -0.027 0.000 0.885 109 D CB 0.076 40.854 40.800 -0.037 0.000 0.996 109 D HN 0.492 nan 8.370 nan 0.000 0.505 110 D N 0.295 120.615 120.400 -0.135 0.000 2.355 110 D HA -0.021 4.619 4.640 0.001 0.000 0.206 110 D C 0.932 177.254 176.300 0.037 0.000 1.010 110 D CA 0.344 54.323 54.000 -0.035 0.000 0.875 110 D CB 0.040 40.857 40.800 0.029 0.000 0.966 110 D HN -0.024 nan 8.370 nan 0.000 0.512 111 T N 0.798 115.302 114.554 -0.082 0.000 2.932 111 T HA 0.166 4.517 4.350 0.001 0.000 0.312 111 T C 0.519 175.154 174.700 -0.108 0.000 1.071 111 T CA -0.206 61.829 62.100 -0.108 0.000 1.128 111 T CB 0.233 68.790 68.868 -0.518 0.000 0.984 111 T HN -0.098 nan 8.240 nan 0.000 0.549 112 I N 5.101 125.639 120.570 -0.053 0.000 2.441 112 I HA 0.267 4.437 4.170 0.001 0.000 0.287 112 I C 0.345 176.448 176.117 -0.024 0.000 1.049 112 I CA -0.348 60.937 61.300 -0.025 0.000 1.381 112 I CB 0.971 38.974 38.000 0.006 0.000 1.409 112 I HN 0.541 nan 8.210 nan 0.000 0.523 113 I N 5.952 126.528 120.570 0.009 0.000 2.301 113 I HA 0.228 4.398 4.170 0.001 0.000 0.292 113 I C 1.043 177.216 176.117 0.094 0.000 1.046 113 I CA -0.107 61.244 61.300 0.084 0.000 1.282 113 I CB 0.737 38.812 38.000 0.125 0.000 1.409 113 I HN 0.637 nan 8.210 nan 0.000 0.484 114 G N 7.832 116.701 108.800 0.116 0.000 2.651 114 G HA2 0.319 4.280 3.960 0.001 0.000 0.260 114 G HA3 0.319 4.280 3.960 0.001 0.000 0.260 114 G C -2.487 172.506 174.900 0.154 0.000 1.216 114 G CA -0.922 44.248 45.100 0.116 0.000 0.913 114 G HN 0.362 nan 8.290 nan 0.000 0.535 115 P HA 0.217 nan 4.420 nan 0.000 0.271 115 P C -2.585 174.848 177.300 0.221 0.000 1.216 115 P CA -0.929 62.275 63.100 0.172 0.000 0.776 115 P CB 0.847 32.648 31.700 0.168 0.000 0.881 116 P HA 0.230 nan 4.420 nan 0.000 0.276 116 P C 0.456 177.906 177.300 0.251 0.000 1.261 116 P CA -0.088 63.213 63.100 0.335 0.000 0.800 116 P CB 0.336 32.308 31.700 0.453 0.000 1.066 117 G N 0.038 108.982 108.800 0.241 0.000 2.528 117 G HA2 0.607 4.568 3.960 0.001 0.000 0.289 117 G HA3 0.607 4.568 3.960 0.001 0.000 0.289 117 G C -1.132 173.898 174.900 0.216 0.000 1.192 117 G CA -0.447 44.769 45.100 0.192 0.000 0.921 117 G HN 0.528 nan 8.290 nan 0.000 0.512 118 M N 0.147 119.853 119.600 0.177 0.000 2.325 118 M HA 0.331 4.811 4.480 0.001 0.000 0.285 118 M C -1.514 174.847 176.300 0.101 0.000 1.119 118 M CA -0.551 54.860 55.300 0.186 0.000 0.959 118 M CB 2.242 34.998 32.600 0.260 0.000 1.737 118 M HN 0.585 nan 8.290 nan 0.000 0.486 119 Q N 4.143 123.971 119.800 0.047 0.000 2.333 119 Q HA 0.701 5.041 4.340 0.001 0.000 0.268 119 Q C -2.097 173.899 176.000 -0.007 0.000 1.007 119 Q CA -0.712 55.101 55.803 0.017 0.000 0.810 119 Q CB 1.918 30.656 28.738 -0.000 0.000 1.264 119 Q HN 0.669 nan 8.270 nan 0.000 0.452 120 V N 3.546 123.465 119.914 0.007 0.000 2.495 120 V HA 0.517 4.637 4.120 0.001 0.000 0.298 120 V C -0.453 175.639 176.094 -0.004 0.000 1.031 120 V CA -0.764 61.537 62.300 0.000 0.000 0.871 120 V CB 1.759 33.589 31.823 0.012 0.000 0.988 120 V HN 0.768 nan 8.190 nan 0.000 0.432 121 E N 2.403 122.601 120.200 -0.003 0.000 2.266 121 E HA 0.559 4.910 4.350 0.001 0.000 0.268 121 E C -1.312 175.274 176.600 -0.024 0.000 0.879 121 E CA -0.632 55.753 56.400 -0.025 0.000 0.762 121 E CB 2.693 32.359 29.700 -0.057 0.000 1.199 121 E HN 0.384 nan 8.360 nan 0.000 0.422 122 V N 3.326 123.211 119.914 -0.049 0.000 2.370 122 V HA 0.331 4.452 4.120 0.001 0.000 0.279 122 V C -0.433 175.595 176.094 -0.111 0.000 1.029 122 V CA -0.665 61.598 62.300 -0.061 0.000 0.870 122 V CB 0.842 32.627 31.823 -0.064 0.000 0.984 122 V HN 0.401 nan 8.190 nan 0.000 0.451 123 L N 5.289 126.438 121.223 -0.124 0.000 2.342 123 L HA 0.819 5.159 4.340 0.001 0.000 0.276 123 L C 0.584 177.374 176.870 -0.133 0.000 0.997 123 L CA 0.891 55.624 54.840 -0.177 0.000 0.838 123 L CB 0.906 42.758 42.059 -0.347 0.000 1.224 123 L HN 0.958 nan 8.230 nan 0.000 0.416 124 A N 2.962 125.693 122.820 -0.149 0.000 5.382 124 A HA -0.287 4.034 4.320 0.001 0.000 0.307 124 A C 0.706 178.153 177.584 -0.229 0.000 1.937 124 A CA 1.398 53.329 52.037 -0.178 0.000 0.715 124 A CB -1.411 17.501 19.000 -0.148 0.000 1.293 124 A HN 0.888 nan 8.150 nan 0.000 0.374 125 D N -0.069 120.202 120.400 -0.215 0.000 2.894 125 D HA 0.433 5.074 4.640 0.001 0.000 0.248 125 D C -0.105 176.106 176.300 -0.149 0.000 1.291 125 D CA 0.574 54.449 54.000 -0.208 0.000 0.840 125 D CB -0.366 40.312 40.800 -0.203 0.000 1.044 125 D HN 0.843 nan 8.370 nan 0.000 0.484 126 C N 0.462 119.694 119.300 -0.114 0.000 2.898 126 C HA 0.579 5.040 4.460 0.001 0.000 0.304 126 C C -1.058 173.920 174.990 -0.020 0.000 1.237 126 C CA -0.768 58.204 59.018 -0.077 0.000 1.529 126 C CB 1.238 28.986 27.740 0.013 0.000 2.021 126 C HN 0.415 nan 8.230 nan 0.000 0.474 127 L N 5.148 126.319 121.223 -0.088 0.000 2.305 127 L HA 0.508 4.848 4.340 0.001 0.000 0.284 127 L C -0.186 176.659 176.870 -0.041 0.000 1.013 127 L CA -0.265 54.541 54.840 -0.057 0.000 0.819 127 L CB 0.795 42.758 42.059 -0.158 0.000 1.227 127 L HN 0.664 nan 8.230 nan 0.000 0.417 128 H N 5.825 124.830 119.070 -0.109 0.000 2.457 128 H HA 0.608 5.165 4.556 0.001 0.000 0.335 128 H C -0.484 174.781 175.328 -0.105 0.000 1.115 128 H CA -0.641 55.352 56.048 -0.091 0.000 1.219 128 H CB 2.301 32.012 29.762 -0.085 0.000 1.471 128 H HN 0.529 nan 8.280 nan 0.000 0.491 129 M N 1.661 121.218 119.600 -0.072 0.000 2.501 129 M HA 0.519 4.999 4.480 0.001 0.000 0.293 129 M C -1.226 174.821 176.300 -0.422 0.000 1.192 129 M CA -1.031 54.147 55.300 -0.204 0.000 0.886 129 M CB 3.516 36.002 32.600 -0.191 0.000 1.710 129 M HN 0.408 nan 8.290 nan 0.000 0.457 130 R N 2.126 122.379 120.500 -0.411 0.000 2.534 130 R HA 0.713 5.054 4.340 0.001 0.000 0.301 130 R C -2.090 173.950 176.300 -0.433 0.000 0.961 130 R CA -0.400 55.459 56.100 -0.402 0.000 0.871 130 R CB 1.543 31.758 30.300 -0.142 0.000 1.170 130 R HN 0.704 nan 8.270 nan 0.000 0.446 131 F N 4.371 124.283 119.950 -0.064 0.000 2.422 131 F HA 0.426 4.953 4.527 0.001 0.000 0.333 131 F C -0.022 175.763 175.800 -0.025 0.000 1.095 131 F CA -0.997 56.894 58.000 -0.183 0.000 1.038 131 F CB 1.331 39.886 39.000 -0.742 0.000 1.156 131 F HN 0.173 nan 8.300 nan 0.000 0.483 132 L N 3.382 124.761 121.223 0.261 0.000 2.276 132 L HA 0.614 4.955 4.340 0.001 0.000 0.286 132 L C 0.217 177.300 176.870 0.355 0.000 1.024 132 L CA -1.078 53.916 54.840 0.255 0.000 0.826 132 L CB 1.088 43.257 42.059 0.183 0.000 1.211 132 L HN 0.763 nan 8.230 nan 0.000 0.422 133 A N 5.434 128.494 122.820 0.400 0.000 2.477 133 A HA 0.442 4.763 4.320 0.001 0.000 0.246 133 A C -2.195 175.503 177.584 0.189 0.000 1.078 133 A CA -0.926 51.332 52.037 0.368 0.000 0.770 133 A CB -0.470 18.604 19.000 0.123 0.000 1.011 133 A HN 0.462 nan 8.150 nan 0.000 0.494 134 P HA 0.058 nan 4.420 nan 0.000 0.264 134 P C -0.042 177.304 177.300 0.077 0.000 1.183 134 P CA 0.218 63.402 63.100 0.140 0.000 0.763 134 P CB 0.456 32.255 31.700 0.166 0.000 0.807 135 K N 2.522 122.978 120.400 0.093 0.000 2.102 135 K HA 0.494 4.814 4.320 0.001 0.000 0.244 135 K C -0.243 176.417 176.600 0.100 0.000 1.021 135 K CA -0.536 55.803 56.287 0.087 0.000 0.913 135 K CB 0.408 32.958 32.500 0.084 0.000 1.062 135 K HN 0.395 nan 8.250 nan 0.000 0.485 136 I N 2.046 122.681 120.570 0.108 0.000 2.540 136 I HA 0.095 4.265 4.170 0.001 0.000 0.280 136 I C -0.764 175.400 176.117 0.078 0.000 1.083 136 I CA -0.359 61.011 61.300 0.117 0.000 1.080 136 I CB 1.792 39.874 38.000 0.137 0.000 1.205 136 I HN 0.580 nan 8.210 nan 0.000 0.459 137 E N 5.751 125.980 120.200 0.049 0.000 2.070 137 E HA 0.203 4.554 4.350 0.001 0.000 0.282 137 E C 0.006 176.597 176.600 -0.014 0.000 1.104 137 E CA -0.013 56.389 56.400 0.002 0.000 0.876 137 E CB 0.438 30.134 29.700 -0.007 0.000 1.055 137 E HN 0.595 nan 8.360 nan 0.000 0.401 138 N N 4.166 122.841 118.700 -0.042 0.000 2.268 138 N HA -0.000 4.740 4.740 0.001 0.000 0.204 138 N C -0.548 174.924 175.510 -0.063 0.000 1.124 138 N CA -0.040 52.995 53.050 -0.025 0.000 0.838 138 N CB 0.320 38.789 38.487 -0.030 0.000 0.994 138 N HN 0.600 nan 8.380 nan 0.000 0.489 139 E N -1.654 118.451 120.200 -0.159 0.000 3.370 139 E HA -0.294 4.057 4.350 0.001 0.000 0.291 139 E C -0.497 175.752 176.600 -0.584 0.000 0.916 139 E CA 1.005 57.201 56.400 -0.340 0.000 0.981 139 E CB -1.000 28.456 29.700 -0.406 0.000 1.498 139 E HN 0.587 nan 8.360 nan 0.000 0.452 140 Y N -1.200 119.013 120.300 -0.146 0.000 2.856 140 Y HA 0.303 4.854 4.550 0.001 0.000 0.252 140 Y C 0.621 176.369 175.900 -0.253 0.000 1.145 140 Y CA 0.007 58.004 58.100 -0.171 0.000 1.204 140 Y CB 0.869 39.230 38.460 -0.165 0.000 1.403 140 Y HN -0.124 nan 8.280 nan 0.000 0.462 141 E N -0.167 119.905 120.200 -0.212 0.000 2.317 141 E HA 0.435 4.785 4.350 0.001 0.000 0.270 141 E C -1.109 175.224 176.600 -0.445 0.000 0.885 141 E CA -0.674 55.422 56.400 -0.506 0.000 0.760 141 E CB 2.198 31.262 29.700 -1.060 0.000 1.227 141 E HN -0.186 nan 8.360 nan 0.000 0.434 142 T N 2.056 116.411 114.554 -0.331 0.000 2.891 142 T HA 0.210 4.561 4.350 0.001 0.000 0.315 142 T C -0.851 173.988 174.700 0.231 0.000 1.054 142 T CA -0.243 61.822 62.100 -0.057 0.000 0.958 142 T CB -0.106 68.771 68.868 0.014 0.000 1.008 142 T HN 0.212 nan 8.240 nan 0.000 0.521 143 W N 1.610 122.889 121.300 -0.035 0.000 2.576 143 W HA 0.549 5.210 4.660 0.001 0.000 0.360 143 W C 0.758 177.234 176.519 -0.072 0.000 1.109 143 W CA -1.195 56.111 57.345 -0.065 0.000 1.237 143 W CB 1.720 31.119 29.460 -0.102 0.000 1.369 143 W HN 0.460 nan 8.180 nan 0.000 0.609 144 T N -1.743 112.868 114.554 0.095 0.000 2.864 144 T HA 0.232 4.582 4.350 0.001 0.000 0.289 144 T C 0.762 175.320 174.700 -0.236 0.000 1.082 144 T CA -0.823 61.244 62.100 -0.056 0.000 1.009 144 T CB 1.367 70.184 68.868 -0.085 0.000 1.234 144 T HN 0.291 nan 8.240 nan 0.000 0.526 145 M N 0.459 119.829 119.600 -0.384 0.000 2.260 145 M HA -0.047 4.434 4.480 0.001 0.000 0.261 145 M C 1.846 177.775 176.300 -0.619 0.000 1.066 145 M CA 1.614 56.588 55.300 -0.543 0.000 1.082 145 M CB -1.439 30.501 32.600 -1.099 0.000 1.388 145 M HN 0.721 nan 8.290 nan 0.000 0.419 146 K N 0.205 120.181 120.400 -0.707 0.000 2.097 146 K HA -0.138 4.182 4.320 0.001 0.000 0.206 146 K C 1.573 177.978 176.600 -0.325 0.000 1.049 146 K CA 1.483 57.503 56.287 -0.446 0.000 0.933 146 K CB -0.292 32.027 32.500 -0.302 0.000 0.717 146 K HN 0.422 nan 8.250 nan 0.000 0.442 147 N N -0.047 118.379 118.700 -0.456 0.000 2.459 147 N HA -0.087 4.654 4.740 0.001 0.000 0.181 147 N C 1.374 176.577 175.510 -0.512 0.000 1.046 147 N CA 0.542 53.201 53.050 -0.651 0.000 0.904 147 N CB 0.257 37.962 38.487 -1.304 0.000 0.964 147 N HN -0.070 nan 8.380 nan 0.000 0.444 148 V N -0.784 118.865 119.914 -0.441 0.000 2.492 148 V HA 0.023 4.144 4.120 0.001 0.000 0.241 148 V C -0.252 175.645 176.094 -0.327 0.000 1.041 148 V CA 0.802 62.816 62.300 -0.476 0.000 1.057 148 V CB -0.246 31.078 31.823 -0.831 0.000 0.711 148 V HN 0.158 nan 8.190 nan 0.000 0.468 149 Y N 1.585 121.866 120.300 -0.032 0.000 2.342 149 Y HA 0.411 4.961 4.550 0.001 0.000 0.338 149 Y C 1.277 177.203 175.900 0.044 0.000 0.965 149 Y CA -1.206 56.934 58.100 0.067 0.000 1.159 149 Y CB 0.379 38.943 38.460 0.174 0.000 1.157 149 Y HN 0.036 nan 8.280 nan 0.000 0.486 150 N N 0.744 119.546 118.700 0.170 0.000 2.331 150 N HA -0.124 4.616 4.740 0.001 0.000 0.180 150 N C 1.218 176.794 175.510 0.110 0.000 1.019 150 N CA 1.272 54.377 53.050 0.091 0.000 0.881 150 N CB 0.009 38.519 38.487 0.038 0.000 0.972 150 N HN 0.555 nan 8.380 nan 0.000 0.435 151 S N -0.700 115.071 115.700 0.118 0.000 2.582 151 S HA 0.028 4.499 4.470 0.001 0.000 0.234 151 S C 0.182 174.815 174.600 0.056 0.000 0.961 151 S CA -0.894 57.339 58.200 0.055 0.000 0.953 151 S CB -0.537 62.654 63.200 -0.016 0.000 0.800 151 S HN 0.327 nan 8.310 nan 0.000 0.471 152 W N 2.708 123.967 121.300 -0.068 0.000 2.343 152 W HA 0.302 4.963 4.660 0.001 0.000 0.337 152 W C -0.483 175.924 176.519 -0.185 0.000 1.320 152 W CA 0.933 58.194 57.345 -0.139 0.000 1.290 152 W CB 0.267 29.676 29.460 -0.086 0.000 1.206 152 W HN 0.286 nan 8.180 nan 0.000 0.565 153 T N 5.047 119.102 114.554 -0.833 0.000 2.816 153 T HA 0.493 4.843 4.350 0.001 0.000 0.299 153 T C -1.620 172.488 174.700 -0.987 0.000 1.230 153 T CA -0.413 61.287 62.100 -0.667 0.000 1.007 153 T CB 0.911 69.640 68.868 -0.231 0.000 1.289 153 T HN 0.220 nan 8.240 nan 0.000 0.508 154 Y N 1.310 121.381 120.300 -0.382 0.000 2.457 154 Y HA 0.558 5.109 4.550 0.001 0.000 0.333 154 Y C 0.807 176.509 175.900 -0.330 0.000 1.119 154 Y CA -0.706 57.138 58.100 -0.426 0.000 1.143 154 Y CB 1.483 39.676 38.460 -0.445 0.000 1.230 154 Y HN 0.555 nan 8.280 nan 0.000 0.469 155 N N 0.675 119.271 118.700 -0.174 0.000 2.346 155 N HA 0.623 5.364 4.740 0.001 0.000 0.289 155 N C -1.794 173.739 175.510 0.038 0.000 1.027 155 N CA -0.583 52.393 53.050 -0.125 0.000 0.864 155 N CB 2.147 40.471 38.487 -0.272 0.000 1.370 155 N HN 0.185 nan 8.380 nan 0.000 0.481 156 V N 1.833 121.832 119.914 0.141 0.000 2.715 156 V HA 0.453 4.573 4.120 0.001 0.000 0.310 156 V C -0.352 175.946 176.094 0.339 0.000 1.054 156 V CA -0.558 61.889 62.300 0.244 0.000 0.928 156 V CB 1.789 33.720 31.823 0.180 0.000 1.007 156 V HN 0.677 nan 8.190 nan 0.000 0.437 157 Q N 3.636 123.619 119.800 0.304 0.000 2.289 157 Q HA 0.630 4.970 4.340 0.001 0.000 0.270 157 Q C -2.024 174.142 176.000 0.278 0.000 1.038 157 Q CA -0.679 55.234 55.803 0.185 0.000 0.812 157 Q CB 2.382 31.002 28.738 -0.197 0.000 1.300 157 Q HN 0.838 nan 8.270 nan 0.000 0.427 158 Y N 0.828 121.258 120.300 0.216 0.000 2.644 158 Y HA 0.922 5.472 4.550 0.001 0.000 0.338 158 Y C -1.913 174.240 175.900 0.421 0.000 1.119 158 Y CA -1.094 57.093 58.100 0.147 0.000 1.060 158 Y CB 1.196 39.700 38.460 0.072 0.000 1.294 158 Y HN 0.765 nan 8.280 nan 0.000 0.472 159 W N 0.613 122.040 121.300 0.211 0.000 3.153 159 W HA 0.537 5.197 4.660 0.000 0.000 0.316 159 W C -1.993 174.690 176.519 0.274 0.000 1.255 159 W CA -1.635 55.778 57.345 0.113 0.000 1.192 159 W CB 1.087 30.462 29.460 -0.142 0.000 1.400 159 W HN 0.785 nan 8.180 nan 0.000 0.568 160 K N 2.659 123.274 120.400 0.359 0.000 2.368 160 K HA 0.062 4.383 4.320 0.001 0.000 0.282 160 K C 0.244 176.897 176.600 0.088 0.000 1.035 160 K CA -0.246 56.014 56.287 -0.044 0.000 0.973 160 K CB 0.941 33.398 32.500 -0.072 0.000 0.957 160 K HN 0.766 nan 8.250 nan 0.000 0.474 161 Q N 2.732 122.500 119.800 -0.054 0.000 2.286 161 Q HA 0.011 4.352 4.340 0.001 0.000 0.290 161 Q C 0.627 176.687 176.000 0.100 0.000 1.049 161 Q CA 1.522 57.367 55.803 0.069 0.000 0.923 161 Q CB 0.325 29.060 28.738 -0.005 0.000 1.183 161 Q HN 0.967 nan 8.270 nan 0.000 0.383 162 G N 2.223 111.119 108.800 0.159 0.000 2.850 162 G HA2 -0.339 3.622 3.960 0.001 0.000 0.207 162 G HA3 -0.339 3.622 3.960 0.001 0.000 0.207 162 G C 0.324 175.259 174.900 0.059 0.000 1.302 162 G CA 0.114 45.263 45.100 0.081 0.000 0.832 162 G HN 0.967 nan 8.290 nan 0.000 0.543 163 T N -0.972 113.628 114.554 0.076 0.000 2.595 163 T HA 0.417 4.768 4.350 0.001 0.000 0.339 163 T C 0.639 175.301 174.700 -0.064 0.000 1.059 163 T CA 1.370 63.485 62.100 0.025 0.000 1.035 163 T CB 0.749 69.654 68.868 0.061 0.000 1.003 163 T HN 0.226 nan 8.240 nan 0.000 0.540 164 D N -1.195 119.123 120.400 -0.137 0.000 2.498 164 D HA 0.123 4.764 4.640 0.001 0.000 0.223 164 D C 0.233 176.332 176.300 -0.335 0.000 1.125 164 D CA -0.102 53.743 54.000 -0.260 0.000 0.835 164 D CB 0.343 41.023 40.800 -0.200 0.000 1.086 164 D HN 0.780 nan 8.370 nan 0.000 0.510 165 E N 2.088 122.107 120.200 -0.303 0.000 2.217 165 E HA 0.101 4.452 4.350 0.001 0.000 0.279 165 E C -0.555 175.584 176.600 -0.768 0.000 1.068 165 E CA -0.049 56.068 56.400 -0.473 0.000 0.882 165 E CB 0.461 29.919 29.700 -0.403 0.000 1.039 165 E HN -0.136 nan 8.360 nan 0.000 0.418 166 K N 4.076 124.053 120.400 -0.704 0.000 2.185 166 K HA 0.295 4.615 4.320 0.001 0.000 0.269 166 K C -1.016 175.151 176.600 -0.721 0.000 0.987 166 K CA -0.596 55.317 56.287 -0.623 0.000 0.865 166 K CB 0.958 33.209 32.500 -0.416 0.000 1.090 166 K HN 0.319 nan 8.250 nan 0.000 0.450 167 F N 1.713 121.482 119.950 -0.302 0.000 2.421 167 F HA 0.254 4.782 4.527 0.001 0.000 0.337 167 F C 0.519 176.236 175.800 -0.139 0.000 1.105 167 F CA -0.876 56.942 58.000 -0.303 0.000 1.049 167 F CB 1.239 39.888 39.000 -0.585 0.000 1.139 167 F HN 0.171 nan 8.300 nan 0.000 0.479 168 Q N 4.726 124.613 119.800 0.145 0.000 2.282 168 Q HA 0.699 5.039 4.340 0.001 0.000 0.260 168 Q C -0.487 175.609 176.000 0.161 0.000 0.964 168 Q CA -0.532 55.356 55.803 0.142 0.000 0.880 168 Q CB 2.846 31.628 28.738 0.074 0.000 1.286 168 Q HN 0.793 nan 8.270 nan 0.000 0.445 169 I N -2.007 118.661 120.570 0.164 0.000 2.827 169 I HA 0.556 4.726 4.170 0.001 0.000 0.298 169 I C -0.823 175.327 176.117 0.056 0.000 1.235 169 I CA -0.869 60.498 61.300 0.112 0.000 1.021 169 I CB 2.635 40.721 38.000 0.144 0.000 1.259 169 I HN 0.189 nan 8.210 nan 0.000 0.427 170 T N 4.614 119.171 114.554 0.006 0.000 2.912 170 T HA 0.461 4.812 4.350 0.001 0.000 0.326 170 T C -2.414 172.265 174.700 -0.035 0.000 1.080 170 T CA -0.976 61.107 62.100 -0.029 0.000 1.000 170 T CB 0.900 69.730 68.868 -0.064 0.000 1.008 170 T HN 0.468 nan 8.240 nan 0.000 0.473 171 P HA 0.176 nan 4.420 nan 0.000 0.269 171 P C 0.739 177.972 177.300 -0.112 0.000 1.217 171 P CA -0.222 62.855 63.100 -0.038 0.000 0.783 171 P CB 0.773 32.547 31.700 0.124 0.000 0.898 172 Q N 0.245 119.878 119.800 -0.279 0.000 2.250 172 Q HA 0.068 4.408 4.340 0.001 0.000 0.200 172 Q C -0.094 175.546 176.000 -0.601 0.000 0.941 172 Q CA 1.519 57.024 55.803 -0.496 0.000 0.872 172 Q CB 0.024 28.327 28.738 -0.725 0.000 0.965 172 Q HN 0.496 nan 8.270 nan 0.000 0.480 173 Y N -1.025 119.257 120.300 -0.030 0.000 3.123 173 Y HA 0.211 4.761 4.550 0.001 0.000 0.305 173 Y C 0.186 176.240 175.900 0.257 0.000 1.560 173 Y CA -1.087 57.080 58.100 0.111 0.000 1.048 173 Y CB 0.044 38.579 38.460 0.124 0.000 1.380 173 Y HN -0.022 nan 8.280 nan 0.000 0.618 174 D N 0.207 120.945 120.400 0.564 0.000 2.538 174 D HA 0.154 4.795 4.640 0.001 0.000 0.234 174 D C -0.587 175.846 176.300 0.223 0.000 1.191 174 D CA 0.130 54.435 54.000 0.510 0.000 0.828 174 D CB -1.094 40.003 40.800 0.495 0.000 0.981 174 D HN 0.333 nan 8.370 nan 0.000 0.490 175 F N -2.032 117.909 119.950 -0.015 0.000 2.741 175 F HA 0.799 5.327 4.527 0.001 0.000 0.313 175 F C -1.410 174.278 175.800 -0.187 0.000 1.153 175 F CA -1.379 56.385 58.000 -0.394 0.000 0.931 175 F CB 1.453 40.339 39.000 -0.191 0.000 1.335 175 F HN -0.171 nan 8.300 nan 0.000 0.460 176 E N 0.545 120.652 120.200 -0.155 0.000 2.390 176 E HA 0.689 5.039 4.350 0.001 0.000 0.280 176 E C -2.283 174.261 176.600 -0.093 0.000 0.992 176 E CA -0.738 55.596 56.400 -0.110 0.000 0.790 176 E CB 2.528 32.260 29.700 0.053 0.000 1.248 176 E HN 0.730 nan 8.360 nan 0.000 0.447 177 V N 4.174 123.993 119.914 -0.159 0.000 2.443 177 V HA 0.390 4.510 4.120 0.001 0.000 0.293 177 V C -0.425 175.492 176.094 -0.294 0.000 1.021 177 V CA -0.685 61.409 62.300 -0.343 0.000 0.848 177 V CB 1.349 32.912 31.823 -0.433 0.000 0.998 177 V HN 0.642 nan 8.190 nan 0.000 0.424 178 L N 6.628 127.647 121.223 -0.339 0.000 2.295 178 L HA 0.528 4.868 4.340 0.001 0.000 0.288 178 L C 0.752 177.427 176.870 -0.325 0.000 1.079 178 L CA -0.255 54.353 54.840 -0.387 0.000 0.830 178 L CB 0.279 41.990 42.059 -0.580 0.000 1.200 178 L HN 0.715 nan 8.230 nan 0.000 0.438 179 R N 1.934 122.284 120.500 -0.249 0.000 2.691 179 R HA 0.475 4.816 4.340 0.001 0.000 0.259 179 R C 0.004 176.199 176.300 -0.174 0.000 1.048 179 R CA -0.841 55.148 56.100 -0.185 0.000 1.086 179 R CB 0.516 30.738 30.300 -0.131 0.000 1.166 179 R HN 0.594 nan 8.270 nan 0.000 0.526 180 N N -0.931 117.691 118.700 -0.131 0.000 2.776 180 N HA -0.168 4.573 4.740 0.001 0.000 0.250 180 N C -0.891 174.555 175.510 -0.107 0.000 1.112 180 N CA 0.214 53.202 53.050 -0.102 0.000 0.733 180 N CB -1.190 37.243 38.487 -0.090 0.000 1.097 180 N HN 0.406 nan 8.380 nan 0.000 0.558 181 L N 0.586 121.718 121.223 -0.152 0.000 2.399 181 L HA 0.339 4.680 4.340 0.001 0.000 0.265 181 L C 0.943 177.820 176.870 0.012 0.000 1.089 181 L CA -0.691 54.062 54.840 -0.145 0.000 0.802 181 L CB 0.558 42.359 42.059 -0.430 0.000 1.180 181 L HN 0.017 nan 8.230 nan 0.000 0.454 182 E N 2.519 122.834 120.200 0.193 0.000 2.354 182 E HA 0.211 4.562 4.350 0.001 0.000 0.269 182 E C -2.222 174.466 176.600 0.147 0.000 1.036 182 E CA -1.911 54.591 56.400 0.171 0.000 0.876 182 E CB 0.321 30.143 29.700 0.203 0.000 1.009 182 E HN 0.267 nan 8.360 nan 0.000 0.416 183 P HA -0.070 nan 4.420 nan 0.000 0.272 183 P C -0.355 177.012 177.300 0.112 0.000 1.230 183 P CA -0.195 62.894 63.100 -0.017 0.000 0.788 183 P CB 0.315 32.037 31.700 0.037 0.000 0.949 184 W N -1.510 119.862 121.300 0.121 0.000 6.727 184 W HA -0.173 4.487 4.660 0.001 0.000 0.393 184 W C -0.150 176.409 176.519 0.067 0.000 1.441 184 W CA 0.419 57.817 57.345 0.088 0.000 1.098 184 W CB -2.599 26.904 29.460 0.072 0.000 2.583 184 W HN 0.199 nan 8.180 nan 0.000 1.634 185 T N -0.177 114.498 114.554 0.203 0.000 2.885 185 T HA 0.498 4.848 4.350 0.001 0.000 0.285 185 T C 0.290 175.011 174.700 0.036 0.000 1.019 185 T CA -0.638 61.515 62.100 0.088 0.000 1.010 185 T CB 1.765 70.661 68.868 0.046 0.000 1.022 185 T HN -0.205 nan 8.240 nan 0.000 0.466 186 T N 3.204 117.698 114.554 -0.101 0.000 2.744 186 T HA 0.507 4.857 4.350 0.001 0.000 0.291 186 T C -1.004 173.553 174.700 -0.240 0.000 0.957 186 T CA -0.220 61.840 62.100 -0.067 0.000 1.002 186 T CB 0.026 68.879 68.868 -0.025 0.000 0.919 186 T HN 0.390 nan 8.240 nan 0.000 0.468 187 Y N 0.511 120.792 120.300 -0.031 0.000 2.509 187 Y HA 0.554 5.104 4.550 0.001 0.000 0.341 187 Y C 0.202 175.967 175.900 -0.226 0.000 1.038 187 Y CA -1.006 57.047 58.100 -0.079 0.000 1.089 187 Y CB 1.466 39.924 38.460 -0.003 0.000 1.241 187 Y HN 0.550 nan 8.280 nan 0.000 0.468 188 c N 2.664 121.049 118.600 -0.359 0.000 2.408 188 c HA 0.812 5.382 4.570 0.001 0.000 0.321 188 c C -0.431 173.242 174.090 -0.694 0.000 1.245 188 c CA -1.006 54.932 56.329 -0.652 0.000 1.523 188 c CB 0.407 42.266 42.510 -1.085 0.000 2.178 188 c HN 0.613 nan 8.230 nan 0.000 0.488 189 V N 1.864 121.566 119.914 -0.355 0.000 2.735 189 V HA 0.751 4.872 4.120 0.001 0.000 0.310 189 V C -1.064 175.005 176.094 -0.041 0.000 1.061 189 V CA -0.413 61.806 62.300 -0.134 0.000 0.913 189 V CB 1.717 33.545 31.823 0.008 0.000 1.005 189 V HN 0.931 nan 8.190 nan 0.000 0.428 190 Q N 1.652 121.491 119.800 0.065 0.000 2.423 190 Q HA 0.850 5.190 4.340 0.001 0.000 0.278 190 Q C -1.651 174.557 176.000 0.346 0.000 1.097 190 Q CA -0.809 55.103 55.803 0.182 0.000 0.809 190 Q CB 3.161 31.949 28.738 0.085 0.000 1.391 190 Q HN 0.826 nan 8.270 nan 0.000 0.428 191 V N 1.391 121.555 119.914 0.416 0.000 3.049 191 V HA 0.802 4.922 4.120 0.001 0.000 0.309 191 V C -1.757 174.455 176.094 0.197 0.000 1.148 191 V CA -0.465 61.984 62.300 0.248 0.000 0.990 191 V CB 2.304 34.030 31.823 -0.162 0.000 1.039 191 V HN 0.874 nan 8.190 nan 0.000 0.430 192 R N 3.415 123.842 120.500 -0.121 0.000 2.739 192 R HA 0.802 5.142 4.340 0.001 0.000 0.271 192 R C -0.326 175.792 176.300 -0.304 0.000 1.010 192 R CA -0.405 55.517 56.100 -0.296 0.000 0.897 192 R CB 1.665 31.440 30.300 -0.875 0.000 1.236 192 R HN 0.971 nan 8.270 nan 0.000 0.466 193 G N 0.572 109.167 108.800 -0.341 0.000 2.476 193 G HA2 0.545 4.505 3.960 0.001 0.000 0.286 193 G HA3 0.545 4.505 3.960 0.001 0.000 0.286 193 G C -1.636 172.872 174.900 -0.654 0.000 1.177 193 G CA -0.457 44.123 45.100 -0.867 0.000 0.870 193 G HN 0.458 nan 8.290 nan 0.000 0.528 194 F N 0.333 119.692 119.950 -0.986 0.000 2.615 194 F HA 0.536 5.064 4.527 0.001 0.000 0.312 194 F C -1.297 174.175 175.800 -0.547 0.000 1.119 194 F CA -1.172 56.457 58.000 -0.617 0.000 0.979 194 F CB 1.739 40.454 39.000 -0.476 0.000 1.266 194 F HN 0.299 nan 8.300 nan 0.000 0.444 195 L N 8.371 128.857 121.223 -1.228 0.000 2.337 195 L HA 0.375 4.715 4.340 0.001 0.000 0.269 195 L C -2.000 174.206 176.870 -1.107 0.000 1.018 195 L CA -1.614 52.688 54.840 -0.896 0.000 0.876 195 L CB 1.367 43.015 42.059 -0.685 0.000 1.236 195 L HN 0.468 nan 8.230 nan 0.000 0.436 196 P HA -0.204 nan 4.420 nan 0.000 0.216 196 P C 1.059 178.214 177.300 -0.242 0.000 1.150 196 P CA 1.241 64.120 63.100 -0.368 0.000 0.843 196 P CB 0.133 31.801 31.700 -0.054 0.000 0.787 197 D N -0.633 119.641 120.400 -0.210 0.000 2.264 197 D HA -0.158 4.482 4.640 0.001 0.000 0.208 197 D C 1.481 177.701 176.300 -0.133 0.000 0.966 197 D CA 1.148 55.073 54.000 -0.125 0.000 0.864 197 D CB -0.467 40.287 40.800 -0.077 0.000 0.933 197 D HN 0.234 nan 8.370 nan 0.000 0.499 198 R N -0.651 119.719 120.500 -0.217 0.000 2.446 198 R HA 0.190 4.530 4.340 0.001 0.000 0.254 198 R C 0.552 176.726 176.300 -0.210 0.000 0.918 198 R CA 0.196 56.188 56.100 -0.181 0.000 1.069 198 R CB 0.062 30.253 30.300 -0.181 0.000 1.194 198 R HN 0.058 nan 8.270 nan 0.000 0.534 199 N N 1.258 119.771 118.700 -0.313 0.000 2.800 199 N HA -0.213 4.527 4.740 0.001 0.000 0.250 199 N C -0.643 174.731 175.510 -0.227 0.000 1.078 199 N CA 0.529 53.451 53.050 -0.213 0.000 0.804 199 N CB -0.235 38.230 38.487 -0.036 0.000 1.135 199 N HN 0.158 nan 8.380 nan 0.000 0.565 200 K N 1.088 121.244 120.400 -0.408 0.000 2.276 200 K HA 0.474 4.795 4.320 0.001 0.000 0.285 200 K C -0.330 176.090 176.600 -0.300 0.000 1.062 200 K CA 0.158 56.270 56.287 -0.292 0.000 0.918 200 K CB 0.833 33.155 32.500 -0.297 0.000 1.055 200 K HN 0.278 nan 8.250 nan 0.000 0.477 201 A N 3.362 126.136 122.820 -0.077 0.000 2.305 201 A HA 0.597 4.918 4.320 0.001 0.000 0.322 201 A C 0.161 177.664 177.584 -0.134 0.000 1.187 201 A CA -0.518 51.507 52.037 -0.021 0.000 0.825 201 A CB 1.312 20.318 19.000 0.010 0.000 1.164 201 A HN 0.847 nan 8.150 nan 0.000 0.498 202 G N 0.461 109.145 108.800 -0.194 0.000 2.557 202 G HA2 0.505 4.465 3.960 0.001 0.000 0.292 202 G HA3 0.505 4.465 3.960 0.001 0.000 0.292 202 G C -0.273 174.515 174.900 -0.185 0.000 1.237 202 G CA -0.625 44.394 45.100 -0.135 0.000 0.978 202 G HN 0.791 nan 8.290 nan 0.000 0.498 203 E N -0.861 119.295 120.200 -0.073 0.000 2.383 203 E HA 0.095 4.445 4.350 0.001 0.000 0.264 203 E C -0.828 175.761 176.600 -0.018 0.000 1.050 203 E CA -0.018 56.366 56.400 -0.028 0.000 0.896 203 E CB 1.186 30.923 29.700 0.062 0.000 0.982 203 E HN 0.448 nan 8.360 nan 0.000 0.424 204 W N 1.760 123.095 121.300 0.059 0.000 2.218 204 W HA 0.050 4.710 4.660 0.001 0.000 0.326 204 W C 0.867 177.436 176.519 0.083 0.000 1.276 204 W CA -0.502 56.882 57.345 0.066 0.000 1.210 204 W CB 0.769 30.271 29.460 0.069 0.000 1.143 204 W HN 0.414 nan 8.180 nan 0.000 0.563 205 S N 2.002 117.938 115.700 0.394 0.000 2.593 205 S HA 0.175 4.645 4.470 0.001 0.000 0.269 205 S C 0.030 174.773 174.600 0.240 0.000 1.334 205 S CA -1.014 57.344 58.200 0.264 0.000 1.015 205 S CB 0.848 64.187 63.200 0.231 0.000 0.912 205 S HN 0.422 nan 8.310 nan 0.000 0.541 206 E N 1.704 122.010 120.200 0.175 0.000 2.398 206 E HA 0.241 4.592 4.350 0.001 0.000 0.263 206 E C -2.312 174.367 176.600 0.130 0.000 1.046 206 E CA -1.874 54.613 56.400 0.145 0.000 0.908 206 E CB -0.458 29.310 29.700 0.113 0.000 0.963 206 E HN 0.469 nan 8.360 nan 0.000 0.431 207 P HA 0.017 nan 4.420 nan 0.000 0.268 207 P C -0.704 176.609 177.300 0.022 0.000 1.204 207 P CA 0.039 63.174 63.100 0.058 0.000 0.768 207 P CB 0.543 32.300 31.700 0.094 0.000 0.842 208 V N 4.102 124.005 119.914 -0.017 0.000 2.417 208 V HA 0.280 4.400 4.120 0.001 0.000 0.291 208 V C -0.173 175.887 176.094 -0.057 0.000 1.024 208 V CA -0.289 62.007 62.300 -0.006 0.000 0.861 208 V CB 1.489 33.327 31.823 0.026 0.000 0.985 208 V HN 0.661 nan 8.190 nan 0.000 0.436 209 c N 4.615 123.192 118.600 -0.039 0.000 2.351 209 c HA 0.773 5.343 4.570 0.001 0.000 0.326 209 c C -0.141 173.947 174.090 -0.002 0.000 1.272 209 c CA -0.773 55.526 56.329 -0.050 0.000 1.650 209 c CB 0.622 43.103 42.510 -0.048 0.000 2.257 209 c HN 0.809 nan 8.230 nan 0.000 0.505 210 E N 1.325 121.535 120.200 0.018 0.000 2.340 210 E HA 0.311 4.661 4.350 0.001 0.000 0.273 210 E C -1.224 175.421 176.600 0.075 0.000 0.891 210 E CA -0.469 55.954 56.400 0.039 0.000 0.757 210 E CB 2.173 31.888 29.700 0.025 0.000 1.231 210 E HN 0.736 nan 8.360 nan 0.000 0.439 211 Q N 1.470 121.315 119.800 0.075 0.000 2.278 211 Q HA 0.284 4.625 4.340 0.001 0.000 0.257 211 Q C -0.412 175.616 176.000 0.047 0.000 0.928 211 Q CA -0.446 55.418 55.803 0.102 0.000 0.932 211 Q CB 0.824 29.647 28.738 0.143 0.000 1.221 211 Q HN 0.622 nan 8.270 nan 0.000 0.434 212 T N 1.244 115.824 114.554 0.044 0.000 2.900 212 T HA 0.203 4.553 4.350 0.001 0.000 0.307 212 T C 0.821 175.300 174.700 -0.368 0.000 1.065 212 T CA -0.009 62.030 62.100 -0.102 0.000 1.105 212 T CB 1.159 69.997 68.868 -0.050 0.000 0.979 212 T HN 0.747 nan 8.240 nan 0.000 0.544 213 T N -1.322 112.881 114.554 -0.585 0.000 2.847 213 T HA 0.399 4.750 4.350 0.001 0.000 0.237 213 T C -0.108 173.861 174.700 -1.220 0.000 1.049 213 T CA -0.588 60.725 62.100 -1.311 0.000 1.107 213 T CB 0.285 68.685 68.868 -0.781 0.000 2.638 213 T HN 0.921 nan 8.240 nan 0.000 0.487 214 H N -0.593 117.981 119.070 -0.826 0.000 3.016 214 H HA 0.317 4.873 4.556 0.001 0.000 0.362 214 H C -0.116 175.129 175.328 -0.138 0.000 1.233 214 H CA -0.396 55.435 56.048 -0.362 0.000 1.124 214 H CB 2.296 32.045 29.762 -0.021 0.000 1.850 214 H HN 0.545 nan 8.280 nan 0.000 0.549 215 D N 0.871 121.008 120.400 -0.440 0.000 2.149 215 D HA -0.142 4.499 4.640 0.001 0.000 0.198 215 D C 1.261 177.630 176.300 0.116 0.000 0.990 215 D CA 1.037 54.946 54.000 -0.152 0.000 0.839 215 D CB 0.368 41.041 40.800 -0.211 0.000 0.948 215 D HN 0.523 nan 8.370 nan 0.000 0.460 216 E N 0.127 120.608 120.200 0.467 0.000 2.338 216 E HA -0.063 4.288 4.350 0.001 0.000 0.197 216 E C 1.882 178.599 176.600 0.194 0.000 1.007 216 E CA 0.483 57.061 56.400 0.297 0.000 0.849 216 E CB -0.238 29.616 29.700 0.257 0.000 0.774 216 E HN 0.299 nan 8.360 nan 0.000 0.506 217 T N 0.723 115.396 114.554 0.198 0.000 2.951 217 T HA -0.021 4.329 4.350 0.001 0.000 0.268 217 T C 1.087 175.826 174.700 0.065 0.000 1.073 217 T CA 0.154 62.337 62.100 0.137 0.000 1.134 217 T CB 0.079 69.010 68.868 0.106 0.000 0.884 217 T HN -0.070 nan 8.240 nan 0.000 0.479 218 V N 4.428 124.364 119.914 0.036 0.000 2.486 218 V HA 0.036 4.156 4.120 0.001 0.000 0.290 218 V C -1.447 174.657 176.094 0.015 0.000 0.991 218 V CA -1.035 61.268 62.300 0.006 0.000 1.142 218 V CB -0.431 31.386 31.823 -0.011 0.000 0.926 218 V HN 0.319 nan 8.190 nan 0.000 0.472 219 P HA 0.171 nan 4.420 nan 0.000 0.291 219 P C 0.559 177.861 177.300 0.003 0.000 1.287 219 P CA 0.227 63.333 63.100 0.009 0.000 0.767 219 P CB 0.157 31.858 31.700 0.003 0.000 1.290 220 S N 0.000 115.702 115.700 0.003 0.000 2.498 220 S HA 0.000 4.470 4.470 0.001 0.000 0.327 220 S CA 0.000 58.200 58.200 0.000 0.000 1.107 220 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517