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 2qn5_1_T DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKXXXX LQGIVSWGSG DATA SEQUENCE cAQKNKPGVY TKVcNYVSWI KQTIASN 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.082 176.117 -0.058 0.000 1.063 19 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 19 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 20 V N 5.295 125.188 119.914 -0.034 0.000 2.465 20 V HA 0.640 4.761 4.120 0.000 0.000 0.279 20 V C 1.141 177.220 176.094 -0.026 0.000 1.045 20 V CA 0.899 63.178 62.300 -0.036 0.000 0.938 20 V CB 1.058 32.865 31.823 -0.027 0.000 0.986 20 V HN 1.116 nan 8.190 nan 0.000 0.467 21 G N 3.563 112.343 108.800 -0.033 0.000 2.176 21 G HA2 -0.162 3.798 3.960 0.000 0.000 0.253 21 G HA3 -0.162 3.798 3.960 0.000 0.000 0.253 21 G C 0.551 175.444 174.900 -0.011 0.000 0.979 21 G CA 0.126 45.204 45.100 -0.037 0.000 0.641 21 G HN 1.271 nan 8.290 nan 0.000 0.530 22 G N -0.522 108.274 108.800 -0.006 0.000 2.509 22 G HA2 0.771 4.732 3.960 0.000 0.000 0.269 22 G HA3 0.771 4.732 3.960 0.000 0.000 0.269 22 G C -0.208 174.747 174.900 0.091 0.000 1.416 22 G CA -0.116 45.002 45.100 0.029 0.000 1.052 22 G HN 1.379 nan 8.290 nan 0.000 0.542 23 Y N -3.609 116.654 120.300 -0.062 0.000 2.638 23 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 23 Y C -0.078 175.782 175.900 -0.067 0.000 1.084 23 Y CA -1.499 56.567 58.100 -0.057 0.000 1.068 23 Y CB 0.466 38.897 38.460 -0.048 0.000 1.294 23 Y HN 0.431 nan 8.280 nan 0.000 0.480 24 T N 1.580 116.111 114.554 -0.038 0.000 2.888 24 T HA 0.107 4.457 4.350 0.000 0.000 0.301 24 T C 0.769 175.377 174.700 -0.154 0.000 1.001 24 T CA -0.167 61.859 62.100 -0.123 0.000 1.147 24 T CB 0.305 69.157 68.868 -0.026 0.000 0.931 24 T HN 0.905 nan 8.240 nan 0.000 0.541 25 c N 2.494 120.927 118.600 -0.278 0.000 2.473 25 c HA 0.434 5.004 4.570 0.000 0.000 0.279 25 c C 1.577 175.631 174.090 -0.061 0.000 1.250 25 c CA 0.346 56.545 56.329 -0.217 0.000 1.713 25 c CB -1.471 40.874 42.510 -0.275 0.000 2.066 25 c HN 1.175 nan 8.230 nan 0.000 0.474 26 G N -0.692 108.065 108.800 -0.072 0.000 2.957 26 G HA2 0.468 4.428 3.960 0.000 0.000 0.636 26 G HA3 0.468 4.428 3.960 0.000 0.000 0.636 26 G C -0.452 174.427 174.900 -0.034 0.000 1.401 26 G CA -0.433 44.652 45.100 -0.026 0.000 0.941 26 G HN 1.108 nan 8.290 nan 0.000 0.610 27 A N 2.139 124.951 122.820 -0.014 0.000 2.550 27 A HA 0.351 4.672 4.320 0.000 0.000 0.273 27 A C 1.146 178.724 177.584 -0.009 0.000 1.017 27 A CA 1.472 53.507 52.037 -0.002 0.000 0.910 27 A CB -0.798 18.208 19.000 0.010 0.000 0.891 27 A HN 2.312 nan 8.150 nan 0.000 0.507 28 N N 1.719 120.407 118.700 -0.019 0.000 2.492 28 N HA -0.139 4.601 4.740 0.000 0.000 0.297 28 N C 0.395 175.890 175.510 -0.026 0.000 1.456 28 N CA 1.441 54.475 53.050 -0.026 0.000 0.683 28 N CB -0.468 38.019 38.487 0.000 0.000 1.007 28 N HN 0.684 nan 8.380 nan 0.000 0.478 29 T N -0.822 113.701 114.554 -0.053 0.000 3.172 29 T HA 0.130 4.480 4.350 0.000 0.000 0.261 29 T C -0.031 174.638 174.700 -0.052 0.000 0.854 29 T CA 0.102 62.186 62.100 -0.028 0.000 0.848 29 T CB 0.736 69.586 68.868 -0.030 0.000 1.267 29 T HN 0.213 nan 8.240 nan 0.000 0.581 30 V N 4.412 124.229 119.914 -0.163 0.000 2.446 30 V HA 0.259 4.379 4.120 0.000 0.000 0.257 30 V C -1.687 174.162 176.094 -0.408 0.000 1.036 30 V CA -1.373 60.696 62.300 -0.386 0.000 1.196 30 V CB 0.787 32.303 31.823 -0.512 0.000 1.446 30 V HN 0.182 nan 8.190 nan 0.000 0.558 31 P HA -0.204 nan 4.420 nan 0.000 0.220 31 P C 1.179 178.489 177.300 0.018 0.000 1.144 31 P CA 1.638 64.730 63.100 -0.014 0.000 0.800 31 P CB 0.053 31.804 31.700 0.086 0.000 0.772 32 Y N -1.143 119.180 120.300 0.038 0.000 2.523 32 Y HA 0.326 4.876 4.550 0.000 0.000 0.279 32 Y C 1.295 177.236 175.900 0.069 0.000 1.139 32 Y CA -0.908 57.224 58.100 0.054 0.000 1.296 32 Y CB -1.286 37.203 38.460 0.047 0.000 1.045 32 Y HN -0.127 nan 8.280 nan 0.000 0.538 33 Q N 2.811 122.397 119.800 -0.357 0.000 2.297 33 Q HA 0.397 4.738 4.340 0.000 0.000 0.267 33 Q C -0.462 175.603 176.000 0.108 0.000 1.006 33 Q CA -0.314 55.392 55.803 -0.161 0.000 0.896 33 Q CB 1.118 29.651 28.738 -0.341 0.000 1.186 33 Q HN 0.357 nan 8.270 nan 0.000 0.392 34 V N 0.675 120.709 119.914 0.199 0.000 3.074 34 V HA 0.799 4.919 4.120 0.000 0.000 0.314 34 V C -0.673 175.584 176.094 0.271 0.000 1.117 34 V CA -0.808 61.628 62.300 0.226 0.000 1.014 34 V CB 2.017 33.922 31.823 0.135 0.000 1.057 34 V HN 0.716 nan 8.190 nan 0.000 0.438 35 S N 2.362 118.112 115.700 0.083 0.000 2.438 35 S HA 0.621 5.092 4.470 0.000 0.000 0.316 35 S C -0.561 173.987 174.600 -0.086 0.000 1.084 35 S CA -0.665 57.526 58.200 -0.016 0.000 1.107 35 S CB 0.213 63.185 63.200 -0.379 0.000 0.981 35 S HN 0.755 nan 8.310 nan 0.000 0.466 36 L N 5.824 126.885 121.223 -0.270 0.000 2.315 36 L HA 0.405 4.745 4.340 0.000 0.000 0.283 36 L C 0.588 176.996 176.870 -0.770 0.000 1.089 36 L CA -0.404 54.128 54.840 -0.513 0.000 0.833 36 L CB 0.419 42.032 42.059 -0.743 0.000 1.170 36 L HN 0.668 nan 8.230 nan 0.000 0.442 37 N N 2.037 120.606 118.700 -0.218 0.000 2.292 37 N HA 0.473 5.213 4.740 0.000 0.000 0.303 37 N C -0.979 174.663 175.510 0.220 0.000 1.140 37 N CA -0.333 52.722 53.050 0.008 0.000 0.788 37 N CB 2.378 40.792 38.487 -0.121 0.000 1.361 37 N HN 0.485 nan 8.380 nan 0.000 0.489 38 S N 0.452 116.271 115.700 0.197 0.000 2.787 38 S HA 0.439 4.910 4.470 0.000 0.000 0.140 38 S C 0.611 175.150 174.600 -0.101 0.000 1.240 38 S CA 0.046 58.257 58.200 0.019 0.000 1.163 38 S CB -0.251 62.932 63.200 -0.028 0.000 1.652 38 S HN 1.083 nan 8.310 nan 0.000 0.443 39 G N 0.870 109.543 108.800 -0.212 0.000 2.527 39 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 39 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 39 G C -0.403 174.099 174.900 -0.664 0.000 1.177 39 G CA 0.307 45.129 45.100 -0.463 0.000 0.695 39 G HN 0.750 nan 8.290 nan 0.000 0.517 40 Y N -0.160 120.142 120.300 0.004 0.000 2.609 40 Y HA 0.686 5.237 4.550 0.001 0.000 0.342 40 Y C 0.096 176.049 175.900 0.089 0.000 1.058 40 Y CA -1.304 56.807 58.100 0.019 0.000 1.055 40 Y CB 1.096 39.559 38.460 0.005 0.000 1.292 40 Y HN 0.432 nan 8.280 nan 0.000 0.476 41 H N 1.905 121.061 119.070 0.142 0.000 2.819 41 H HA 0.255 4.811 4.556 0.000 0.000 0.303 41 H C -0.148 175.219 175.328 0.065 0.000 1.058 41 H CA -0.223 55.800 56.048 -0.042 0.000 1.471 41 H CB 0.186 29.843 29.762 -0.176 0.000 1.480 41 H HN 0.514 nan 8.280 nan 0.000 0.517 42 F N 0.948 120.537 119.950 -0.603 0.000 2.789 42 F HA 0.430 4.957 4.527 0.000 0.000 0.320 42 F C -0.284 175.247 175.800 -0.449 0.000 1.079 42 F CA -0.832 56.921 58.000 -0.412 0.000 1.205 42 F CB -0.148 38.736 39.000 -0.193 0.000 1.046 42 F HN 0.400 nan 8.300 nan 0.000 0.586 43 c N 0.682 118.559 118.600 -1.205 0.000 3.288 43 c HA 0.762 5.333 4.570 0.000 0.000 0.318 43 c C 1.034 174.990 174.090 -0.223 0.000 1.356 43 c CA -0.604 55.403 56.329 -0.536 0.000 1.359 43 c CB 1.112 43.414 42.510 -0.346 0.000 1.688 43 c HN 0.682 nan 8.230 nan 0.000 0.467 44 G N 0.073 108.886 108.800 0.021 0.000 2.489 44 G HA2 0.619 4.579 3.960 0.000 0.000 0.271 44 G HA3 0.619 4.579 3.960 0.000 0.000 0.271 44 G C -0.014 174.938 174.900 0.086 0.000 1.427 44 G CA 0.293 45.486 45.100 0.155 0.000 1.057 44 G HN 1.846 nan 8.290 nan 0.000 0.532 45 G N -1.856 107.017 108.800 0.122 0.000 2.158 45 G HA2 0.518 4.478 3.960 0.000 0.000 0.238 45 G HA3 0.518 4.478 3.960 0.000 0.000 0.238 45 G C -0.638 174.353 174.900 0.151 0.000 1.723 45 G CA 0.203 45.372 45.100 0.115 0.000 0.911 45 G HN 1.484 nan 8.290 nan 0.000 0.741 46 S N 1.755 117.559 115.700 0.174 0.000 2.530 46 S HA 0.630 5.100 4.470 0.000 0.000 0.322 46 S C -0.078 174.656 174.600 0.223 0.000 1.085 46 S CA -0.827 57.521 58.200 0.248 0.000 1.096 46 S CB 1.774 65.170 63.200 0.327 0.000 0.988 46 S HN 1.594 nan 8.310 nan 0.000 0.466 47 L N 5.126 126.484 121.223 0.225 0.000 2.584 47 L HA 0.175 4.515 4.340 0.000 0.000 0.272 47 L C 1.130 178.111 176.870 0.186 0.000 1.195 47 L CA 0.061 55.020 54.840 0.198 0.000 0.920 47 L CB 0.082 42.249 42.059 0.180 0.000 1.173 47 L HN 0.825 nan 8.230 nan 0.000 0.489 48 I N 1.281 121.959 120.570 0.180 0.000 3.860 48 I HA 0.337 4.507 4.170 0.000 0.000 0.319 48 I C -0.053 176.144 176.117 0.134 0.000 1.279 48 I CA 0.283 61.665 61.300 0.136 0.000 1.220 48 I CB -1.814 36.264 38.000 0.129 0.000 1.027 48 I HN 0.833 nan 8.210 nan 0.000 0.428 49 N N -1.624 117.180 118.700 0.174 0.000 4.016 49 N HA 0.054 4.794 4.740 0.000 0.000 0.227 49 N C 0.196 175.820 175.510 0.190 0.000 1.337 49 N CA 0.175 53.324 53.050 0.164 0.000 0.817 49 N CB -0.005 38.572 38.487 0.151 0.000 1.469 49 N HN -0.204 nan 8.380 nan 0.000 0.448 50 S N -0.799 114.995 115.700 0.156 0.000 2.412 50 S HA -0.346 4.124 4.470 0.000 0.000 0.311 50 S C 1.595 176.263 174.600 0.114 0.000 1.182 50 S CA 3.140 61.418 58.200 0.131 0.000 1.365 50 S CB -1.326 61.952 63.200 0.130 0.000 1.295 50 S HN 1.133 nan 8.310 nan 0.000 0.463 51 Q N -0.859 119.030 119.800 0.148 0.000 2.182 51 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 51 Q C -0.555 175.241 176.000 -0.340 0.000 0.861 51 Q CA -0.355 55.406 55.803 -0.069 0.000 1.098 51 Q CB -0.205 28.454 28.738 -0.131 0.000 1.188 51 Q HN 0.663 nan 8.270 nan 0.000 0.464 52 W N -1.663 119.673 121.300 0.060 0.000 3.031 52 W HA 0.738 5.398 4.660 0.000 0.000 0.337 52 W C -0.763 175.805 176.519 0.082 0.000 1.187 52 W CA -0.964 56.423 57.345 0.071 0.000 1.166 52 W CB 2.186 31.689 29.460 0.072 0.000 1.437 52 W HN -0.001 nan 8.180 nan 0.000 0.551 53 V N 2.345 122.474 119.914 0.360 0.000 2.733 53 V HA 0.460 4.580 4.120 0.000 0.000 0.306 53 V C -0.889 175.355 176.094 0.251 0.000 1.084 53 V CA -1.060 61.388 62.300 0.247 0.000 0.905 53 V CB 1.822 33.740 31.823 0.158 0.000 1.010 53 V HN 0.300 nan 8.190 nan 0.000 0.424 54 V N 3.508 123.541 119.914 0.199 0.000 2.481 54 V HA 0.789 4.909 4.120 0.000 0.000 0.286 54 V C 0.292 176.449 176.094 0.106 0.000 1.042 54 V CA 0.360 62.752 62.300 0.153 0.000 0.928 54 V CB 1.648 33.547 31.823 0.126 0.000 0.986 54 V HN 1.013 nan 8.190 nan 0.000 0.462 55 S N 2.988 118.725 115.700 0.062 0.000 3.070 55 S HA 0.866 5.336 4.470 0.000 0.000 0.320 55 S C -0.544 174.029 174.600 -0.044 0.000 1.215 55 S CA 0.169 58.383 58.200 0.024 0.000 0.956 55 S CB 1.433 64.655 63.200 0.037 0.000 1.337 55 S HN 1.091 nan 8.310 nan 0.000 0.639 56 A N 0.419 123.190 122.820 -0.082 0.000 2.279 56 A HA 0.815 5.135 4.320 0.000 0.000 0.303 56 A C 1.195 178.666 177.584 -0.188 0.000 1.108 56 A CA 0.196 52.145 52.037 -0.146 0.000 0.830 56 A CB 0.321 19.155 19.000 -0.277 0.000 1.106 56 A HN 1.329 nan 8.150 nan 0.000 0.493 57 A N 0.624 123.293 122.820 -0.252 0.000 1.841 57 A HA -0.102 4.218 4.320 0.000 0.000 0.214 57 A C 1.805 179.216 177.584 -0.288 0.000 1.195 57 A CA 1.764 53.473 52.037 -0.546 0.000 0.611 57 A CB -1.215 16.907 19.000 -1.464 0.000 0.835 57 A HN 1.108 nan 8.150 nan 0.000 0.443 58 H N -1.074 117.854 119.070 -0.237 0.000 2.518 58 H HA -0.068 4.488 4.556 0.000 0.000 0.289 58 H C 1.665 177.041 175.328 0.081 0.000 1.051 58 H CA 1.231 57.298 56.048 0.032 0.000 1.280 58 H CB -1.337 28.483 29.762 0.097 0.000 1.380 58 H HN 0.374 nan 8.280 nan 0.000 0.566 59 c N 1.189 119.643 118.600 -0.244 0.000 2.539 59 c HA 0.029 4.599 4.570 0.000 0.000 0.271 59 c C 0.813 174.987 174.090 0.141 0.000 1.412 59 c CA -0.689 55.608 56.329 -0.053 0.000 1.729 59 c CB -2.306 40.160 42.510 -0.074 0.000 1.739 59 c HN 0.472 nan 8.230 nan 0.000 0.570 60 Y N 2.932 123.227 120.300 -0.009 0.000 2.497 60 Y HA 0.399 4.949 4.550 0.000 0.000 0.334 60 Y C 0.361 176.255 175.900 -0.010 0.000 1.199 60 Y CA 0.261 58.373 58.100 0.020 0.000 1.425 60 Y CB 0.046 38.525 38.460 0.032 0.000 1.291 60 Y HN 0.281 nan 8.280 nan 0.000 0.562 61 K N 1.776 121.767 120.400 -0.681 0.000 2.571 61 K HA 0.320 4.640 4.320 0.000 0.000 0.289 61 K C -1.523 174.703 176.600 -0.623 0.000 1.028 61 K CA -1.000 54.864 56.287 -0.707 0.000 0.895 61 K CB 1.814 34.032 32.500 -0.470 0.000 1.534 61 K HN 0.434 nan 8.250 nan 0.000 0.421 62 S N 0.275 115.732 115.700 -0.404 0.000 2.488 62 S HA 0.557 5.027 4.470 0.000 0.000 0.310 62 S C -0.035 174.489 174.600 -0.126 0.000 1.093 62 S CA 0.435 58.511 58.200 -0.207 0.000 1.129 62 S CB -0.137 62.964 63.200 -0.166 0.000 0.989 62 S HN 0.867 nan 8.310 nan 0.000 0.479 63 G N 4.954 113.716 108.800 -0.063 0.000 2.610 63 G HA2 -0.075 3.885 3.960 0.000 0.000 0.136 63 G HA3 -0.075 3.885 3.960 0.000 0.000 0.136 63 G C -0.398 174.491 174.900 -0.019 0.000 1.070 63 G CA -0.725 44.347 45.100 -0.046 0.000 0.812 63 G HN 0.616 nan 8.290 nan 0.000 0.495 64 I N 0.193 120.783 120.570 0.033 0.000 2.581 64 I HA 0.401 4.571 4.170 0.000 0.000 0.288 64 I C 0.583 176.724 176.117 0.039 0.000 1.047 64 I CA 0.098 61.454 61.300 0.093 0.000 1.374 64 I CB 1.629 39.713 38.000 0.141 0.000 1.423 64 I HN 0.384 nan 8.210 nan 0.000 0.549 65 Q N 4.608 124.424 119.800 0.027 0.000 2.303 65 Q HA 0.393 4.733 4.340 0.000 0.000 0.267 65 Q C -1.643 174.343 176.000 -0.022 0.000 1.011 65 Q CA -0.454 55.333 55.803 -0.027 0.000 0.740 65 Q CB 2.254 30.928 28.738 -0.108 0.000 1.250 65 Q HN 0.452 nan 8.270 nan 0.000 0.458 66 V N 4.353 124.274 119.914 0.013 0.000 2.498 66 V HA 0.429 4.549 4.120 0.000 0.000 0.279 66 V C 0.038 176.182 176.094 0.084 0.000 1.048 66 V CA -0.228 62.090 62.300 0.028 0.000 0.967 66 V CB 1.319 33.165 31.823 0.039 0.000 0.988 66 V HN 0.646 nan 8.190 nan 0.000 0.473 67 R N 4.746 125.294 120.500 0.080 0.000 2.387 67 R HA 0.698 5.038 4.340 0.000 0.000 0.314 67 R C -1.495 174.877 176.300 0.120 0.000 0.958 67 R CA -0.674 55.535 56.100 0.182 0.000 0.846 67 R CB 1.571 31.977 30.300 0.177 0.000 1.147 67 R HN 0.494 nan 8.270 nan 0.000 0.447 68 L N 0.758 122.049 121.223 0.113 0.000 2.346 68 L HA 0.534 4.875 4.340 0.000 0.000 0.274 68 L C 0.802 177.706 176.870 0.057 0.000 1.007 68 L CA -0.182 54.710 54.840 0.086 0.000 0.818 68 L CB 2.102 44.204 42.059 0.073 0.000 1.284 68 L HN 0.860 nan 8.230 nan 0.000 0.424 69 G N 0.881 109.725 108.800 0.073 0.000 2.324 69 G HA2 -0.170 3.790 3.960 0.000 0.000 0.292 69 G HA3 -0.170 3.790 3.960 0.000 0.000 0.292 69 G C -0.189 174.746 174.900 0.058 0.000 1.079 69 G CA -0.356 44.775 45.100 0.051 0.000 1.026 69 G HN 0.465 nan 8.290 nan 0.000 0.506 70 E N -0.993 119.285 120.200 0.130 0.000 2.221 70 E HA 0.494 4.844 4.350 0.000 0.000 0.268 70 E C 0.465 177.211 176.600 0.244 0.000 0.933 70 E CA -0.683 55.806 56.400 0.149 0.000 0.809 70 E CB 2.075 31.829 29.700 0.091 0.000 1.190 70 E HN 0.196 nan 8.360 nan 0.000 0.406 71 D N 0.136 120.650 120.400 0.190 0.000 3.137 71 D HA -0.038 4.602 4.640 0.000 0.000 0.236 71 D C -0.137 176.316 176.300 0.255 0.000 1.557 71 D CA 0.115 54.230 54.000 0.192 0.000 1.305 71 D CB 0.319 41.174 40.800 0.091 0.000 1.065 71 D HN 0.266 nan 8.370 nan 0.000 0.290 72 N N 1.138 119.922 118.700 0.139 0.000 2.414 72 N HA 0.103 4.843 4.740 0.000 0.000 0.256 72 N C 1.327 176.851 175.510 0.024 0.000 1.029 72 N CA -0.113 53.001 53.050 0.106 0.000 0.948 72 N CB 0.846 39.372 38.487 0.065 0.000 1.102 72 N HN 0.385 nan 8.380 nan 0.000 0.496 73 I N 0.659 121.173 120.570 -0.092 0.000 2.761 73 I HA 0.018 4.188 4.170 0.000 0.000 0.261 73 I C 0.340 176.394 176.117 -0.105 0.000 1.198 73 I CA 0.601 61.745 61.300 -0.260 0.000 1.482 73 I CB -0.125 37.480 38.000 -0.658 0.000 1.100 73 I HN 0.208 nan 8.210 nan 0.000 0.445 74 N N 1.416 120.092 118.700 -0.040 0.000 2.276 74 N HA 0.297 5.037 4.740 0.000 0.000 0.212 74 N C -0.512 175.015 175.510 0.028 0.000 1.127 74 N CA 0.250 53.304 53.050 0.007 0.000 0.834 74 N CB 1.535 40.032 38.487 0.018 0.000 1.014 74 N HN 0.195 nan 8.380 nan 0.000 0.491 75 V N 0.511 120.444 119.914 0.032 0.000 3.000 75 V HA 0.212 4.333 4.120 0.000 0.000 0.300 75 V C -0.573 175.548 176.094 0.046 0.000 1.251 75 V CA -1.140 61.184 62.300 0.039 0.000 0.972 75 V CB 2.742 34.584 31.823 0.032 0.000 1.065 75 V HN -0.017 nan 8.190 nan 0.000 0.431 76 V N 1.918 121.859 119.914 0.045 0.000 2.607 76 V HA 0.703 4.823 4.120 0.000 0.000 0.289 76 V C 0.046 176.138 176.094 -0.003 0.000 1.053 76 V CA -0.003 62.311 62.300 0.023 0.000 0.996 76 V CB 1.327 33.164 31.823 0.025 0.000 0.995 76 V HN 1.002 nan 8.190 nan 0.000 0.476 77 E N 2.715 122.898 120.200 -0.028 0.000 3.843 77 E HA 0.344 4.694 4.350 0.000 0.000 0.189 77 E C 1.147 177.720 176.600 -0.045 0.000 1.013 77 E CA 0.063 56.449 56.400 -0.023 0.000 1.395 77 E CB 0.687 30.384 29.700 -0.005 0.000 1.136 77 E HN 1.300 nan 8.360 nan 0.000 0.444 78 G N 2.142 110.901 108.800 -0.069 0.000 2.429 78 G HA2 -0.358 3.603 3.960 0.000 0.000 0.314 78 G HA3 -0.358 3.603 3.960 0.000 0.000 0.314 78 G C 0.763 175.615 174.900 -0.080 0.000 0.957 78 G CA 1.166 46.217 45.100 -0.082 0.000 0.806 78 G HN 0.397 nan 8.290 nan 0.000 0.511 79 N N -0.439 118.212 118.700 -0.081 0.000 2.197 79 N HA 0.108 4.848 4.740 0.000 0.000 0.228 79 N C 0.119 175.579 175.510 -0.083 0.000 1.212 79 N CA 0.118 53.131 53.050 -0.061 0.000 0.883 79 N CB 0.726 39.196 38.487 -0.029 0.000 1.107 79 N HN 0.592 nan 8.380 nan 0.000 0.519 80 E N 0.164 120.270 120.200 -0.157 0.000 2.227 80 E HA 0.353 4.704 4.350 0.000 0.000 0.268 80 E C -0.599 175.815 176.600 -0.311 0.000 0.990 80 E CA -0.345 55.917 56.400 -0.230 0.000 0.856 80 E CB 1.539 31.021 29.700 -0.363 0.000 1.159 80 E HN 0.038 nan 8.360 nan 0.000 0.401 81 Q N 1.491 121.133 119.800 -0.263 0.000 2.294 81 Q HA 0.319 4.659 4.340 0.000 0.000 0.264 81 Q C -1.345 174.622 176.000 -0.055 0.000 0.992 81 Q CA -0.571 55.118 55.803 -0.189 0.000 0.747 81 Q CB 1.187 29.890 28.738 -0.060 0.000 1.262 81 Q HN 0.363 nan 8.270 nan 0.000 0.452 82 F N 3.286 123.224 119.950 -0.020 0.000 2.404 82 F HA 0.472 4.999 4.527 0.000 0.000 0.358 82 F C 0.206 175.992 175.800 -0.023 0.000 1.120 82 F CA -0.973 57.012 58.000 -0.025 0.000 1.144 82 F CB 0.492 39.474 39.000 -0.029 0.000 1.133 82 F HN 0.350 nan 8.300 nan 0.000 0.495 83 I N 2.656 123.331 120.570 0.174 0.000 2.468 83 I HA 0.215 4.385 4.170 0.000 0.000 0.285 83 I C 0.308 176.449 176.117 0.039 0.000 1.039 83 I CA -0.323 61.022 61.300 0.075 0.000 1.074 83 I CB 1.757 39.781 38.000 0.039 0.000 1.228 83 I HN 0.436 nan 8.210 nan 0.000 0.436 84 S N 3.678 119.388 115.700 0.017 0.000 2.647 84 S HA 0.357 4.827 4.470 0.000 0.000 0.251 84 S C 0.333 174.923 174.600 -0.017 0.000 1.320 84 S CA -0.390 57.808 58.200 -0.004 0.000 0.968 84 S CB 0.474 63.667 63.200 -0.011 0.000 1.005 84 S HN 0.719 nan 8.310 nan 0.000 0.576 85 A N 0.801 123.610 122.820 -0.018 0.000 2.399 85 A HA 0.532 4.853 4.320 0.000 0.000 0.327 85 A C 1.078 178.633 177.584 -0.047 0.000 1.367 85 A CA -0.389 51.629 52.037 -0.032 0.000 0.842 85 A CB 0.532 19.540 19.000 0.014 0.000 1.142 85 A HN 0.647 nan 8.150 nan 0.000 0.495 86 S N 2.080 117.723 115.700 -0.095 0.000 2.381 86 S HA -0.176 4.294 4.470 0.000 0.000 0.230 86 S C 0.832 175.395 174.600 -0.062 0.000 1.052 86 S CA 2.204 60.348 58.200 -0.093 0.000 1.068 86 S CB -0.406 62.701 63.200 -0.155 0.000 0.918 86 S HN 0.838 nan 8.310 nan 0.000 0.448 87 K N -0.884 119.467 120.400 -0.081 0.000 2.578 87 K HA 0.491 4.811 4.320 0.000 0.000 0.269 87 K C -1.544 175.068 176.600 0.020 0.000 0.941 87 K CA -0.673 55.608 56.287 -0.010 0.000 0.847 87 K CB 1.433 33.937 32.500 0.005 0.000 1.397 87 K HN -0.078 nan 8.250 nan 0.000 0.422 88 S N 3.352 119.105 115.700 0.089 0.000 2.718 88 S HA 0.400 4.870 4.470 0.000 0.000 0.294 88 S C -0.127 174.476 174.600 0.005 0.000 1.157 88 S CA -0.822 57.446 58.200 0.114 0.000 1.121 88 S CB 0.130 63.476 63.200 0.245 0.000 1.015 88 S HN 0.514 nan 8.310 nan 0.000 0.479 89 I N 4.102 124.723 120.570 0.085 0.000 3.156 89 I HA 0.505 4.676 4.170 0.000 0.000 0.306 89 I C 0.772 176.887 176.117 -0.003 0.000 1.048 89 I CA -0.413 60.916 61.300 0.049 0.000 1.207 89 I CB 0.865 38.958 38.000 0.156 0.000 1.456 89 I HN 0.364 nan 8.210 nan 0.000 0.616 90 V N 0.519 120.459 119.914 0.044 0.000 3.204 90 V HA 0.427 4.547 4.120 0.000 0.000 0.308 90 V C -0.627 175.686 176.094 0.365 0.000 1.324 90 V CA -0.756 61.586 62.300 0.070 0.000 1.042 90 V CB 2.139 33.929 31.823 -0.055 0.000 1.167 90 V HN 0.816 nan 8.190 nan 0.000 0.478 91 H N 1.836 121.033 119.070 0.211 0.000 2.572 91 H HA 0.423 4.979 4.556 0.001 0.000 0.359 91 H C -2.243 173.275 175.328 0.315 0.000 1.134 91 H CA -1.824 54.431 56.048 0.344 0.000 1.187 91 H CB 2.635 32.352 29.762 -0.075 0.000 1.597 91 H HN 0.382 nan 8.280 nan 0.000 0.524 92 P HA -0.203 nan 4.420 nan 0.000 0.212 92 P C 1.266 178.573 177.300 0.012 0.000 0.907 92 P CA 1.224 64.226 63.100 -0.162 0.000 0.993 92 P CB -0.261 31.311 31.700 -0.214 0.000 0.646 93 S N -1.660 114.061 115.700 0.035 0.000 2.481 93 S HA -0.199 4.271 4.470 0.000 0.000 0.253 93 S C 0.892 175.690 174.600 0.330 0.000 0.998 93 S CA 0.416 58.773 58.200 0.261 0.000 0.972 93 S CB -1.455 61.972 63.200 0.378 0.000 0.751 93 S HN 0.295 nan 8.310 nan 0.000 0.515 94 Y N 3.884 124.435 120.300 0.418 0.000 2.916 94 Y HA -0.001 4.549 4.550 0.000 0.000 0.344 94 Y C 0.307 176.277 175.900 0.116 0.000 1.282 94 Y CA -0.361 57.876 58.100 0.228 0.000 1.604 94 Y CB -0.185 38.397 38.460 0.204 0.000 1.207 94 Y HN 0.086 nan 8.280 nan 0.000 0.561 95 N N 4.226 122.559 118.700 -0.611 0.000 2.461 95 N HA 0.057 4.797 4.740 0.000 0.000 0.284 95 N C 0.383 175.485 175.510 -0.680 0.000 1.049 95 N CA 0.321 53.013 53.050 -0.598 0.000 0.889 95 N CB 1.936 40.286 38.487 -0.228 0.000 1.365 95 N HN 0.749 nan 8.380 nan 0.000 0.499 96 S N 3.526 118.821 115.700 -0.674 0.000 2.402 96 S HA -0.125 4.345 4.470 0.000 0.000 0.233 96 S C 1.224 175.702 174.600 -0.202 0.000 1.030 96 S CA 1.304 59.309 58.200 -0.325 0.000 1.003 96 S CB -0.087 63.011 63.200 -0.170 0.000 0.813 96 S HN 0.645 nan 8.310 nan 0.000 0.477 97 N N 0.746 119.324 118.700 -0.202 0.000 2.135 97 N HA -0.058 4.683 4.740 0.000 0.000 0.186 97 N C 1.942 177.315 175.510 -0.230 0.000 1.027 97 N CA 2.048 54.991 53.050 -0.179 0.000 0.849 97 N CB -0.815 37.588 38.487 -0.140 0.000 1.002 97 N HN 0.774 nan 8.380 nan 0.000 0.425 98 T N -1.458 112.963 114.554 -0.222 0.000 3.044 98 T HA 0.304 4.654 4.350 0.000 0.000 0.250 98 T C 1.372 175.887 174.700 -0.308 0.000 1.081 98 T CA 0.025 61.969 62.100 -0.260 0.000 1.040 98 T CB 0.254 69.030 68.868 -0.152 0.000 0.962 98 T HN 0.206 nan 8.240 nan 0.000 0.506 99 L N -1.072 120.024 121.223 -0.211 0.000 4.808 99 L HA -0.221 4.119 4.340 0.000 0.000 0.396 99 L C 0.457 177.378 176.870 0.085 0.000 0.811 99 L CA 0.710 55.505 54.840 -0.075 0.000 2.140 99 L CB -2.264 39.604 42.059 -0.319 0.000 1.363 99 L HN 0.406 nan 8.230 nan 0.000 0.611 100 N N 1.909 120.631 118.700 0.036 0.000 2.301 100 N HA 0.062 4.802 4.740 0.000 0.000 0.267 100 N C 0.517 176.116 175.510 0.149 0.000 1.304 100 N CA 1.629 54.742 53.050 0.105 0.000 0.851 100 N CB 0.022 38.555 38.487 0.078 0.000 1.070 100 N HN 0.389 nan 8.380 nan 0.000 0.483 101 N N 0.222 118.985 118.700 0.105 0.000 3.057 101 N HA -0.163 4.577 4.740 0.000 0.000 0.246 101 N C -1.637 173.742 175.510 -0.218 0.000 1.093 101 N CA 0.326 53.310 53.050 -0.110 0.000 0.818 101 N CB -1.422 37.088 38.487 0.039 0.000 1.115 101 N HN 0.612 nan 8.380 nan 0.000 0.545 102 D N 1.514 121.854 120.400 -0.100 0.000 2.482 102 D HA 0.266 4.907 4.640 0.000 0.000 0.244 102 D C -0.148 175.940 176.300 -0.353 0.000 1.242 102 D CA 0.647 54.544 54.000 -0.172 0.000 1.097 102 D CB -0.089 40.732 40.800 0.034 0.000 1.109 102 D HN 0.506 nan 8.370 nan 0.000 0.510 103 I N 2.157 122.422 120.570 -0.508 0.000 2.787 103 I HA 0.359 4.529 4.170 0.000 0.000 0.294 103 I C -1.956 173.964 176.117 -0.330 0.000 1.365 103 I CA -0.863 60.149 61.300 -0.480 0.000 1.029 103 I CB 1.840 39.354 38.000 -0.810 0.000 1.313 103 I HN 0.154 nan 8.210 nan 0.000 0.431 104 M N 7.212 126.710 119.600 -0.171 0.000 2.619 104 M HA 0.570 5.050 4.480 0.000 0.000 0.297 104 M C -2.441 173.934 176.300 0.124 0.000 1.229 104 M CA -0.761 54.536 55.300 -0.006 0.000 0.860 104 M CB 2.303 34.902 32.600 -0.002 0.000 1.741 104 M HN 0.536 nan 8.290 nan 0.000 0.462 105 L N 4.452 125.839 121.223 0.273 0.000 2.385 105 L HA 0.634 4.974 4.340 0.000 0.000 0.273 105 L C -1.415 175.693 176.870 0.396 0.000 0.990 105 L CA -0.460 54.619 54.840 0.397 0.000 0.821 105 L CB 2.010 44.383 42.059 0.524 0.000 1.279 105 L HN 0.790 nan 8.230 nan 0.000 0.412 106 I N 3.589 124.394 120.570 0.392 0.000 2.509 106 I HA 0.392 4.562 4.170 0.000 0.000 0.293 106 I C -0.239 175.843 176.117 -0.058 0.000 1.020 106 I CA -0.749 60.667 61.300 0.194 0.000 1.088 106 I CB 2.469 40.542 38.000 0.122 0.000 1.267 106 I HN 0.462 nan 8.210 nan 0.000 0.430 107 K N 6.641 126.735 120.400 -0.511 0.000 2.182 107 K HA 0.596 4.916 4.320 0.000 0.000 0.262 107 K C -1.208 175.049 176.600 -0.571 0.000 0.957 107 K CA -0.603 54.953 56.287 -1.218 0.000 0.842 107 K CB 1.319 32.906 32.500 -1.521 0.000 1.099 107 K HN 0.567 nan 8.250 nan 0.000 0.438 108 L N 4.595 125.514 121.223 -0.507 0.000 2.305 108 L HA 0.186 4.526 4.340 0.000 0.000 0.281 108 L C 1.197 177.944 176.870 -0.206 0.000 1.085 108 L CA -0.555 54.138 54.840 -0.245 0.000 0.813 108 L CB 1.144 43.112 42.059 -0.152 0.000 1.157 108 L HN 0.755 nan 8.230 nan 0.000 0.436 109 K N 1.572 121.897 120.400 -0.126 0.000 2.366 109 K HA -0.153 4.167 4.320 0.000 0.000 0.202 109 K C 0.917 177.474 176.600 -0.071 0.000 1.045 109 K CA 1.206 57.441 56.287 -0.087 0.000 0.934 109 K CB 0.125 32.596 32.500 -0.048 0.000 0.746 109 K HN 0.673 nan 8.250 nan 0.000 0.470 110 S N -2.840 112.817 115.700 -0.073 0.000 4.205 110 S HA 0.801 5.271 4.470 0.000 0.000 0.268 110 S C -1.826 172.743 174.600 -0.053 0.000 1.082 110 S CA -0.301 57.871 58.200 -0.047 0.000 1.431 110 S CB 0.755 63.942 63.200 -0.022 0.000 1.370 110 S HN 0.160 nan 8.310 nan 0.000 0.740 111 A N 0.283 123.090 122.820 -0.021 0.000 2.518 111 A HA 0.746 5.066 4.320 0.000 0.000 0.295 111 A C -0.153 177.438 177.584 0.011 0.000 1.052 111 A CA -0.030 52.006 52.037 -0.002 0.000 0.824 111 A CB 0.418 19.427 19.000 0.016 0.000 1.325 111 A HN 1.388 nan 8.150 nan 0.000 0.394 112 A N 1.296 124.128 122.820 0.019 0.000 2.275 112 A HA 0.517 4.837 4.320 0.000 0.000 0.276 112 A C 1.641 179.237 177.584 0.021 0.000 1.232 112 A CA 0.688 52.737 52.037 0.019 0.000 0.814 112 A CB -0.356 18.659 19.000 0.026 0.000 1.145 112 A HN 2.010 nan 8.150 nan 0.000 0.508 113 S N -2.120 113.590 115.700 0.016 0.000 2.439 113 S HA 0.209 4.680 4.470 0.000 0.000 0.224 113 S C 0.280 174.895 174.600 0.025 0.000 1.029 113 S CA 0.713 58.923 58.200 0.016 0.000 0.946 113 S CB -0.329 62.875 63.200 0.007 0.000 0.797 113 S HN 1.190 nan 8.310 nan 0.000 0.504 114 L N 1.957 123.199 121.223 0.031 0.000 3.471 114 L HA -0.154 4.187 4.340 0.000 0.000 0.454 114 L C 0.232 177.124 176.870 0.036 0.000 1.286 114 L CA 0.433 55.298 54.840 0.041 0.000 0.872 114 L CB -2.854 39.232 42.059 0.046 0.000 1.842 114 L HN 0.615 nan 8.230 nan 0.000 0.801 115 N N -1.066 117.651 118.700 0.029 0.000 2.327 115 N HA 0.353 5.093 4.740 0.000 0.000 0.285 115 N C 1.374 176.903 175.510 0.032 0.000 1.299 115 N CA 0.156 53.221 53.050 0.025 0.000 0.944 115 N CB -0.382 38.115 38.487 0.016 0.000 1.067 115 N HN 0.195 nan 8.380 nan 0.000 0.514 116 S N -1.018 114.699 115.700 0.027 0.000 2.345 116 S HA -0.071 4.399 4.470 0.000 0.000 0.220 116 S C 1.746 176.367 174.600 0.034 0.000 1.031 116 S CA 0.490 58.708 58.200 0.030 0.000 0.996 116 S CB -0.468 62.745 63.200 0.023 0.000 0.882 116 S HN 0.432 nan 8.310 nan 0.000 0.445 117 R N 0.928 121.443 120.500 0.026 0.000 2.070 117 R HA 0.090 4.430 4.340 0.000 0.000 0.233 117 R C 0.382 176.702 176.300 0.034 0.000 1.137 117 R CA 1.032 57.146 56.100 0.024 0.000 0.945 117 R CB -0.881 29.428 30.300 0.015 0.000 0.845 117 R HN 0.329 nan 8.270 nan 0.000 0.430 118 V N 1.812 121.749 119.914 0.038 0.000 2.334 118 V HA 0.411 4.531 4.120 0.000 0.000 0.267 118 V C 0.195 176.332 176.094 0.071 0.000 1.040 118 V CA -0.378 61.954 62.300 0.053 0.000 0.866 118 V CB 0.831 32.680 31.823 0.043 0.000 1.019 118 V HN 0.338 nan 8.190 nan 0.000 0.468 119 A N 4.024 126.906 122.820 0.103 0.000 2.486 119 A HA 0.910 5.230 4.320 0.000 0.000 0.289 119 A C -0.285 177.395 177.584 0.160 0.000 1.176 119 A CA -0.579 51.529 52.037 0.118 0.000 0.757 119 A CB 2.035 21.109 19.000 0.122 0.000 1.337 119 A HN 0.647 nan 8.150 nan 0.000 0.423 120 S N -0.019 115.759 115.700 0.130 0.000 2.549 120 S HA 0.622 5.092 4.470 0.000 0.000 0.297 120 S C 0.038 174.678 174.600 0.066 0.000 1.115 120 S CA -0.565 57.710 58.200 0.124 0.000 1.059 120 S CB 0.486 63.741 63.200 0.092 0.000 1.046 120 S HN 0.660 nan 8.310 nan 0.000 0.506 121 I N 2.352 122.925 120.570 0.005 0.000 3.640 121 I HA 0.566 4.737 4.170 0.000 0.000 0.288 121 I C -0.085 175.963 176.117 -0.116 0.000 1.248 121 I CA -0.281 60.869 61.300 -0.249 0.000 0.911 121 I CB 1.785 39.469 38.000 -0.528 0.000 1.533 121 I HN 0.910 nan 8.210 nan 0.000 0.686 122 S N 3.125 118.740 115.700 -0.141 0.000 2.547 122 S HA 0.536 5.007 4.470 0.000 0.000 0.281 122 S C -0.818 173.752 174.600 -0.050 0.000 1.118 122 S CA -0.911 57.250 58.200 -0.065 0.000 0.947 122 S CB 1.566 64.732 63.200 -0.057 0.000 1.053 122 S HN 0.310 nan 8.310 nan 0.000 0.482 123 L N 3.142 124.357 121.223 -0.013 0.000 2.467 123 L HA 0.396 4.736 4.340 0.000 0.000 0.270 123 L C -1.326 175.540 176.870 -0.006 0.000 1.205 123 L CA -1.202 53.641 54.840 0.005 0.000 0.828 123 L CB -0.992 41.084 42.059 0.028 0.000 1.101 123 L HN 0.584 nan 8.230 nan 0.000 0.479 124 P HA 0.208 nan 4.420 nan 0.000 0.293 124 P C 0.175 177.469 177.300 -0.011 0.000 1.298 124 P CA 0.065 63.156 63.100 -0.014 0.000 0.757 124 P CB 0.842 32.532 31.700 -0.016 0.000 1.262 125 T N -5.674 108.868 114.554 -0.020 0.000 3.098 125 T HA 0.223 4.573 4.350 0.000 0.000 0.256 125 T C 0.230 174.914 174.700 -0.026 0.000 0.921 125 T CA -0.061 62.028 62.100 -0.018 0.000 0.916 125 T CB -0.289 68.567 68.868 -0.019 0.000 1.246 125 T HN 0.386 nan 8.240 nan 0.000 0.511 126 S N 0.756 116.433 115.700 -0.038 0.000 2.626 126 S HA 0.439 4.909 4.470 0.000 0.000 0.275 126 S C -0.418 174.139 174.600 -0.071 0.000 1.175 126 S CA -0.956 57.215 58.200 -0.049 0.000 0.982 126 S CB 0.814 63.987 63.200 -0.044 0.000 1.093 126 S HN 0.622 nan 8.310 nan 0.000 0.472 127 c N 3.230 121.778 118.600 -0.088 0.000 2.271 127 c HA 0.336 4.906 4.570 0.000 0.000 0.397 127 c C 1.627 175.625 174.090 -0.153 0.000 1.533 127 c CA -0.540 55.704 56.329 -0.140 0.000 1.433 127 c CB -2.136 40.283 42.510 -0.151 0.000 2.511 127 c HN 0.937 nan 8.230 nan 0.000 0.610 128 A N 4.919 127.629 122.820 -0.182 0.000 2.520 128 A HA 0.443 4.763 4.320 0.000 0.000 0.235 128 A C 0.830 178.311 177.584 -0.172 0.000 1.065 128 A CA 0.277 52.219 52.037 -0.159 0.000 0.764 128 A CB 0.164 19.070 19.000 -0.157 0.000 1.002 128 A HN 1.171 nan 8.150 nan 0.000 0.502 129 S N 1.234 116.862 115.700 -0.120 0.000 2.634 129 S HA 0.645 5.115 4.470 0.000 0.000 0.261 129 S C 0.613 175.152 174.600 -0.102 0.000 1.271 129 S CA -0.311 57.828 58.200 -0.102 0.000 0.985 129 S CB 0.759 63.917 63.200 -0.070 0.000 0.968 129 S HN 1.798 nan 8.310 nan 0.000 0.568 130 A N 0.129 122.901 122.820 -0.079 0.000 2.325 130 A HA 0.568 4.889 4.320 0.000 0.000 0.260 130 A C 1.639 179.187 177.584 -0.060 0.000 1.133 130 A CA -0.013 51.985 52.037 -0.065 0.000 0.801 130 A CB -1.489 17.485 19.000 -0.043 0.000 1.092 130 A HN 2.398 nan 8.150 nan 0.000 0.504 131 G N -1.433 107.331 108.800 -0.059 0.000 2.257 131 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 131 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 131 G C 0.547 175.413 174.900 -0.057 0.000 0.984 131 G CA 1.003 46.068 45.100 -0.058 0.000 0.626 131 G HN 1.282 nan 8.290 nan 0.000 0.540 132 T N 2.984 117.501 114.554 -0.062 0.000 2.834 132 T HA 0.423 4.773 4.350 0.000 0.000 0.298 132 T C 0.338 175.008 174.700 -0.050 0.000 0.966 132 T CA 0.008 62.074 62.100 -0.056 0.000 1.141 132 T CB 1.160 69.986 68.868 -0.069 0.000 0.905 132 T HN 0.277 nan 8.240 nan 0.000 0.535 133 Q N 2.217 121.999 119.800 -0.031 0.000 2.296 133 Q HA 0.301 4.641 4.340 0.000 0.000 0.262 133 Q C -0.355 175.640 176.000 -0.007 0.000 0.981 133 Q CA -0.046 55.750 55.803 -0.011 0.000 0.905 133 Q CB 0.822 29.568 28.738 0.013 0.000 1.186 133 Q HN 0.692 nan 8.270 nan 0.000 0.399 134 c N 2.289 120.886 118.600 -0.005 0.000 2.667 134 c HA 0.570 5.140 4.570 0.000 0.000 0.323 134 c C -0.200 173.901 174.090 0.019 0.000 1.214 134 c CA -0.851 55.475 56.329 -0.004 0.000 1.721 134 c CB 1.410 43.903 42.510 -0.029 0.000 2.275 134 c HN 0.767 nan 8.230 nan 0.000 0.491 135 L N 3.144 124.386 121.223 0.032 0.000 2.264 135 L HA 0.622 4.962 4.340 0.000 0.000 0.287 135 L C -0.650 176.236 176.870 0.027 0.000 1.039 135 L CA 0.263 55.134 54.840 0.051 0.000 0.829 135 L CB -0.046 42.062 42.059 0.082 0.000 1.211 135 L HN 0.525 nan 8.230 nan 0.000 0.427 136 I N 4.392 124.960 120.570 -0.003 0.000 2.392 136 I HA 0.608 4.778 4.170 0.000 0.000 0.295 136 I C -0.013 176.076 176.117 -0.047 0.000 0.985 136 I CA -0.323 60.965 61.300 -0.020 0.000 1.221 136 I CB 1.636 39.617 38.000 -0.031 0.000 1.366 136 I HN 0.728 nan 8.210 nan 0.000 0.467 137 S N 3.536 119.199 115.700 -0.062 0.000 2.550 137 S HA 0.970 5.440 4.470 0.000 0.000 0.270 137 S C -0.639 173.856 174.600 -0.175 0.000 1.145 137 S CA -0.491 57.608 58.200 -0.170 0.000 0.852 137 S CB 2.392 65.432 63.200 -0.266 0.000 1.119 137 S HN 1.047 nan 8.310 nan 0.000 0.465 138 G N -0.020 108.612 108.800 -0.280 0.000 2.427 138 G HA2 0.465 4.425 3.960 0.000 0.000 0.306 138 G HA3 0.465 4.425 3.960 0.000 0.000 0.306 138 G C -1.450 173.248 174.900 -0.336 0.000 1.280 138 G CA -0.607 44.362 45.100 -0.219 0.000 0.837 138 G HN 0.646 nan 8.290 nan 0.000 0.482 139 W N 1.224 122.498 121.300 -0.044 0.000 2.684 139 W HA 0.364 5.025 4.660 0.001 0.000 0.381 139 W C 1.108 177.659 176.519 0.054 0.000 0.975 139 W CA -0.136 57.158 57.345 -0.084 0.000 1.789 139 W CB 0.832 30.092 29.460 -0.333 0.000 1.161 139 W HN 0.814 nan 8.180 nan 0.000 0.564 140 G N 1.459 110.410 108.800 0.252 0.000 2.466 140 G HA2 -0.127 3.833 3.960 0.000 0.000 0.279 140 G HA3 -0.127 3.833 3.960 0.000 0.000 0.279 140 G C -0.099 174.748 174.900 -0.087 0.000 1.410 140 G CA -0.215 44.998 45.100 0.189 0.000 1.065 140 G HN 0.029 nan 8.290 nan 0.000 0.547 141 N N -1.128 117.345 118.700 -0.379 0.000 2.530 141 N HA 0.227 4.967 4.740 0.000 0.000 0.273 141 N C 1.062 176.389 175.510 -0.306 0.000 1.173 141 N CA 0.538 53.164 53.050 -0.706 0.000 0.967 141 N CB 1.083 39.071 38.487 -0.831 0.000 1.109 141 N HN 0.423 nan 8.380 nan 0.000 0.453 142 T N -0.799 113.602 114.554 -0.255 0.000 3.129 142 T HA 0.302 4.652 4.350 0.000 0.000 0.267 142 T C 0.080 174.720 174.700 -0.101 0.000 1.018 142 T CA -0.169 61.851 62.100 -0.134 0.000 0.903 142 T CB -0.228 68.584 68.868 -0.093 0.000 1.067 142 T HN 0.341 nan 8.240 nan 0.000 0.549 143 K N 2.015 122.344 120.400 -0.119 0.000 2.559 143 K HA 0.393 4.713 4.320 0.000 0.000 0.249 143 K C 1.079 177.645 176.600 -0.057 0.000 0.958 143 K CA -0.239 56.007 56.287 -0.068 0.000 0.901 143 K CB 1.670 34.139 32.500 -0.051 0.000 1.124 143 K HN 0.256 nan 8.250 nan 0.000 0.437 144 S N 1.319 116.998 115.700 -0.034 0.000 2.482 144 S HA -0.155 4.315 4.470 0.000 0.000 0.226 144 S C 0.849 175.447 174.600 -0.004 0.000 1.048 144 S CA 0.900 59.091 58.200 -0.015 0.000 1.158 144 S CB -0.297 62.902 63.200 -0.001 0.000 1.130 144 S HN 0.388 nan 8.310 nan 0.000 0.413 145 S N 2.315 118.017 115.700 0.004 0.000 3.065 145 S HA 0.626 5.097 4.470 0.000 0.000 0.311 145 S C 0.534 175.141 174.600 0.011 0.000 1.204 145 S CA -0.070 58.137 58.200 0.012 0.000 1.040 145 S CB -0.329 62.879 63.200 0.013 0.000 1.436 145 S HN 1.102 nan 8.310 nan 0.000 0.532 146 G N 1.764 110.575 108.800 0.017 0.000 2.366 146 G HA2 0.351 4.311 3.960 0.000 0.000 0.190 146 G HA3 0.351 4.311 3.960 0.000 0.000 0.190 146 G C -1.006 173.917 174.900 0.038 0.000 1.299 146 G CA -0.223 44.892 45.100 0.026 0.000 1.056 146 G HN 0.934 nan 8.290 nan 0.000 0.468 147 T N -3.200 111.379 114.554 0.043 0.000 3.291 147 T HA 0.691 5.041 4.350 0.000 0.000 0.344 147 T C -0.700 174.039 174.700 0.066 0.000 1.293 147 T CA 0.352 62.503 62.100 0.085 0.000 1.108 147 T CB 1.422 70.454 68.868 0.272 0.000 1.231 147 T HN 1.885 nan 8.240 nan 0.000 0.474 148 S N 1.849 117.526 115.700 -0.038 0.000 2.849 148 S HA 0.327 4.797 4.470 0.000 0.000 0.141 148 S C -1.422 173.153 174.600 -0.041 0.000 1.109 148 S CA -0.691 57.520 58.200 0.018 0.000 1.106 148 S CB -0.220 62.971 63.200 -0.015 0.000 1.637 148 S HN 0.619 nan 8.310 nan 0.000 0.457 149 Y N 3.726 124.048 120.300 0.036 0.000 2.480 149 Y HA 0.351 4.901 4.550 0.001 0.000 0.341 149 Y C -1.347 174.588 175.900 0.058 0.000 1.031 149 Y CA -1.495 56.639 58.100 0.057 0.000 1.295 149 Y CB 0.180 38.675 38.460 0.059 0.000 1.162 149 Y HN 0.387 nan 8.280 nan 0.000 0.523 150 P HA 0.104 nan 4.420 nan 0.000 0.277 150 P C -0.276 177.138 177.300 0.191 0.000 1.240 150 P CA -0.254 62.926 63.100 0.135 0.000 0.798 150 P CB 1.775 33.521 31.700 0.076 0.000 0.979 151 D N 0.042 120.530 120.400 0.147 0.000 2.149 151 D HA -0.020 4.620 4.640 0.000 0.000 0.206 151 D C 0.761 177.214 176.300 0.254 0.000 0.967 151 D CA 1.105 55.193 54.000 0.147 0.000 0.848 151 D CB -0.138 40.716 40.800 0.090 0.000 0.998 151 D HN 0.305 nan 8.370 nan 0.000 0.474 152 V N 0.304 120.332 119.914 0.190 0.000 2.686 152 V HA 0.303 4.424 4.120 0.000 0.000 0.295 152 V C 0.260 176.366 176.094 0.020 0.000 1.057 152 V CA -1.184 61.219 62.300 0.172 0.000 1.012 152 V CB 1.298 33.152 31.823 0.051 0.000 1.006 152 V HN -0.054 nan 8.190 nan 0.000 0.477 153 L N 3.209 124.298 121.223 -0.223 0.000 2.499 153 L HA 0.361 4.702 4.340 0.000 0.000 0.273 153 L C 0.281 176.829 176.870 -0.536 0.000 1.195 153 L CA 0.788 55.090 54.840 -0.896 0.000 0.882 153 L CB 0.039 41.469 42.059 -1.048 0.000 1.133 153 L HN 0.836 nan 8.230 nan 0.000 0.483 154 K N 3.199 123.291 120.400 -0.513 0.000 2.123 154 K HA 0.593 4.913 4.320 0.000 0.000 0.248 154 K C -1.131 175.199 176.600 -0.449 0.000 0.969 154 K CA -0.206 55.847 56.287 -0.390 0.000 0.882 154 K CB 1.427 33.772 32.500 -0.260 0.000 1.080 154 K HN 0.693 nan 8.250 nan 0.000 0.441 155 c N 1.808 120.065 118.600 -0.572 0.000 2.634 155 c HA 0.741 5.311 4.570 0.000 0.000 0.313 155 c C -1.443 172.370 174.090 -0.461 0.000 1.198 155 c CA -0.834 55.120 56.329 -0.626 0.000 1.605 155 c CB 0.974 42.898 42.510 -0.977 0.000 2.196 155 c HN 0.706 nan 8.230 nan 0.000 0.486 156 L N 2.961 124.095 121.223 -0.148 0.000 2.505 156 L HA 0.592 4.933 4.340 0.000 0.000 0.266 156 L C -0.996 175.956 176.870 0.136 0.000 0.954 156 L CA -0.173 54.702 54.840 0.058 0.000 0.852 156 L CB 1.186 43.270 42.059 0.042 0.000 1.282 156 L HN 0.495 nan 8.230 nan 0.000 0.403 157 K N 3.467 123.996 120.400 0.215 0.000 2.201 157 K HA 0.889 5.209 4.320 0.000 0.000 0.278 157 K C -0.923 175.832 176.600 0.257 0.000 1.027 157 K CA 0.211 56.610 56.287 0.187 0.000 0.909 157 K CB 1.689 34.289 32.500 0.166 0.000 1.062 157 K HN 0.715 nan 8.250 nan 0.000 0.465 158 A N 4.866 127.787 122.820 0.169 0.000 2.517 158 A HA 0.576 4.896 4.320 0.000 0.000 0.297 158 A C -2.838 174.703 177.584 -0.071 0.000 1.050 158 A CA -1.437 50.672 52.037 0.120 0.000 0.694 158 A CB 1.353 20.448 19.000 0.158 0.000 1.277 158 A HN 0.507 nan 8.150 nan 0.000 0.400 159 P HA 0.565 nan 4.420 nan 0.000 0.278 159 P C -0.724 176.491 177.300 -0.142 0.000 1.258 159 P CA -0.363 62.636 63.100 -0.167 0.000 0.811 159 P CB 0.949 32.529 31.700 -0.201 0.000 1.063 160 I N 1.061 121.586 120.570 -0.075 0.000 2.472 160 I HA 0.168 4.338 4.170 0.000 0.000 0.290 160 I C 0.683 176.784 176.117 -0.026 0.000 1.016 160 I CA -0.301 60.993 61.300 -0.011 0.000 1.348 160 I CB 0.051 38.033 38.000 -0.031 0.000 1.417 160 I HN 0.171 nan 8.210 nan 0.000 0.521 161 L N 4.249 125.482 121.223 0.017 0.000 2.375 161 L HA 0.487 4.827 4.340 0.000 0.000 0.268 161 L C 0.531 177.414 176.870 0.022 0.000 1.058 161 L CA -0.898 53.943 54.840 0.001 0.000 0.803 161 L CB 1.035 43.099 42.059 0.008 0.000 1.212 161 L HN 0.681 nan 8.230 nan 0.000 0.451 162 S N -1.058 114.646 115.700 0.007 0.000 2.562 162 S HA 0.021 4.491 4.470 0.000 0.000 0.281 162 S C 0.441 175.062 174.600 0.035 0.000 1.333 162 S CA -0.686 57.521 58.200 0.011 0.000 1.052 162 S CB 0.727 63.928 63.200 0.002 0.000 0.884 162 S HN 0.600 nan 8.310 nan 0.000 0.506 163 D N 2.680 123.104 120.400 0.040 0.000 2.315 163 D HA -0.073 4.567 4.640 0.000 0.000 0.211 163 D C 1.695 178.028 176.300 0.055 0.000 0.977 163 D CA 1.260 55.298 54.000 0.063 0.000 0.894 163 D CB -0.454 40.378 40.800 0.054 0.000 0.910 163 D HN 0.568 nan 8.370 nan 0.000 0.490 164 S N -0.166 115.555 115.700 0.035 0.000 2.335 164 S HA -0.131 4.339 4.470 0.000 0.000 0.217 164 S C 2.023 176.639 174.600 0.026 0.000 1.032 164 S CA 1.043 59.260 58.200 0.027 0.000 0.985 164 S CB -0.338 62.871 63.200 0.015 0.000 0.896 164 S HN 0.244 nan 8.310 nan 0.000 0.445 165 S N 0.325 116.036 115.700 0.018 0.000 2.402 165 S HA -0.146 4.324 4.470 0.000 0.000 0.229 165 S C 2.147 176.752 174.600 0.009 0.000 1.021 165 S CA 1.080 59.283 58.200 0.005 0.000 0.974 165 S CB -0.798 62.399 63.200 -0.005 0.000 0.800 165 S HN 0.617 nan 8.310 nan 0.000 0.484 166 c N 1.743 120.370 118.600 0.045 0.000 2.393 166 c HA -0.090 4.480 4.570 0.000 0.000 0.276 166 c C 2.576 176.728 174.090 0.103 0.000 1.215 166 c CA 1.582 57.962 56.329 0.086 0.000 1.743 166 c CB -1.263 41.323 42.510 0.127 0.000 2.044 166 c HN 0.663 nan 8.230 nan 0.000 0.464 167 K N 0.628 121.089 120.400 0.103 0.000 2.147 167 K HA -0.095 4.225 4.320 0.000 0.000 0.205 167 K C 2.028 178.662 176.600 0.057 0.000 1.049 167 K CA 1.715 58.069 56.287 0.111 0.000 0.936 167 K CB -0.292 32.263 32.500 0.092 0.000 0.722 167 K HN 0.480 nan 8.250 nan 0.000 0.446 168 S N 0.876 116.586 115.700 0.017 0.000 2.440 168 S HA -0.156 4.314 4.470 0.000 0.000 0.238 168 S C 1.926 176.487 174.600 -0.066 0.000 1.010 168 S CA 1.311 59.502 58.200 -0.015 0.000 0.972 168 S CB -0.106 63.082 63.200 -0.020 0.000 0.774 168 S HN 0.461 nan 8.310 nan 0.000 0.501 169 A N -0.368 122.368 122.820 -0.141 0.000 2.055 169 A HA 0.333 4.653 4.320 0.000 0.000 0.205 169 A C 0.204 177.540 177.584 -0.413 0.000 1.235 169 A CA 0.088 51.917 52.037 -0.346 0.000 0.822 169 A CB 0.067 18.720 19.000 -0.578 0.000 0.903 169 A HN 0.438 nan 8.150 nan 0.000 0.473 170 Y N 1.542 121.895 120.300 0.089 0.000 2.902 170 Y HA 0.303 4.854 4.550 0.002 0.000 0.353 170 Y C -2.394 173.575 175.900 0.115 0.000 1.116 170 Y CA -3.687 54.498 58.100 0.141 0.000 1.222 170 Y CB -0.054 38.564 38.460 0.263 0.000 1.302 170 Y HN 0.180 nan 8.280 nan 0.000 0.590 171 P HA -0.090 nan 4.420 nan 0.000 0.252 171 P C 0.834 178.205 177.300 0.117 0.000 1.147 171 P CA 1.342 64.511 63.100 0.114 0.000 0.779 171 P CB 0.409 32.154 31.700 0.075 0.000 0.733 172 G N 3.716 112.578 108.800 0.104 0.000 2.372 172 G HA2 -0.268 3.693 3.960 0.000 0.000 0.290 172 G HA3 -0.268 3.693 3.960 0.000 0.000 0.290 172 G C 0.369 175.321 174.900 0.086 0.000 0.965 172 G CA 0.293 45.442 45.100 0.083 0.000 1.263 172 G HN 0.649 nan 8.290 nan 0.000 0.498 173 Q N -1.276 118.606 119.800 0.138 0.000 1.985 173 Q HA 0.215 4.555 4.340 0.000 0.000 0.221 173 Q C 1.072 177.198 176.000 0.209 0.000 0.728 173 Q CA -0.462 55.414 55.803 0.121 0.000 0.882 173 Q CB 0.746 29.571 28.738 0.146 0.000 1.203 173 Q HN 0.527 nan 8.270 nan 0.000 0.441 174 I N 0.850 121.568 120.570 0.247 0.000 3.110 174 I HA 0.466 4.637 4.170 0.000 0.000 0.314 174 I C 0.560 176.782 176.117 0.175 0.000 1.020 174 I CA 0.057 61.512 61.300 0.257 0.000 1.169 174 I CB 0.994 39.132 38.000 0.230 0.000 1.437 174 I HN -0.068 nan 8.210 nan 0.000 0.595 175 T N -0.518 114.139 114.554 0.172 0.000 2.769 175 T HA 0.114 4.464 4.350 0.000 0.000 0.306 175 T C 0.593 175.371 174.700 0.129 0.000 1.400 175 T CA -0.194 61.985 62.100 0.132 0.000 1.007 175 T CB 1.288 70.230 68.868 0.123 0.000 1.392 175 T HN 0.635 nan 8.240 nan 0.000 0.500 176 S N 0.567 116.324 115.700 0.096 0.000 2.547 176 S HA -0.175 4.295 4.470 0.000 0.000 0.255 176 S C 0.879 175.530 174.600 0.085 0.000 0.977 176 S CA 1.350 59.593 58.200 0.072 0.000 0.960 176 S CB -0.500 62.723 63.200 0.039 0.000 0.746 176 S HN 0.595 nan 8.310 nan 0.000 0.532 177 N N 1.171 119.957 118.700 0.142 0.000 2.909 177 N HA 0.242 4.982 4.740 0.000 0.000 0.243 177 N C 0.658 176.331 175.510 0.272 0.000 1.018 177 N CA 0.654 53.825 53.050 0.202 0.000 1.068 177 N CB -0.646 37.993 38.487 0.252 0.000 1.651 177 N HN 0.580 nan 8.380 nan 0.000 0.509 178 M N 1.098 120.836 119.600 0.229 0.000 2.252 178 M HA 0.272 4.752 4.480 0.000 0.000 0.329 178 M C -0.859 175.580 176.300 0.232 0.000 1.101 178 M CA 0.196 55.603 55.300 0.178 0.000 1.117 178 M CB -0.345 32.390 32.600 0.225 0.000 1.563 178 M HN 0.126 nan 8.290 nan 0.000 0.445 179 F N 0.389 120.378 119.950 0.065 0.000 2.588 179 F HA 0.660 5.186 4.527 -0.000 0.000 0.318 179 F C -1.021 174.823 175.800 0.073 0.000 1.155 179 F CA -1.461 56.575 58.000 0.059 0.000 0.967 179 F CB 0.011 39.042 39.000 0.052 0.000 1.236 179 F HN 0.726 nan 8.300 nan 0.000 0.455 180 c N 2.635 121.326 118.600 0.152 0.000 2.767 180 c HA 0.814 5.384 4.570 0.000 0.000 0.353 180 c C 0.657 174.884 174.090 0.229 0.000 1.376 180 c CA 0.738 57.127 56.329 0.100 0.000 2.284 180 c CB 0.323 42.896 42.510 0.104 0.000 2.535 180 c HN 1.253 nan 8.230 nan 0.000 0.745 181 A N 0.208 123.149 122.820 0.201 0.000 2.583 181 A HA 0.734 5.054 4.320 0.000 0.000 0.298 181 A C -0.344 177.304 177.584 0.107 0.000 1.055 181 A CA 0.391 52.487 52.037 0.099 0.000 0.714 181 A CB 0.470 19.382 19.000 -0.146 0.000 1.277 181 A HN 2.508 nan 8.150 nan 0.000 0.406 182 G N -0.264 108.513 108.800 -0.040 0.000 2.270 182 G HA2 0.414 4.374 3.960 0.000 0.000 0.268 182 G HA3 0.414 4.374 3.960 0.000 0.000 0.268 182 G C -1.608 173.136 174.900 -0.260 0.000 1.312 182 G CA -0.307 44.803 45.100 0.016 0.000 1.050 182 G HN 1.455 nan 8.290 nan 0.000 0.474 183 Y N 1.040 121.365 120.300 0.042 0.000 2.338 183 Y HA 0.511 5.061 4.550 -0.001 0.000 0.328 183 Y C 1.680 177.590 175.900 0.017 0.000 0.965 183 Y CA -0.867 57.248 58.100 0.025 0.000 1.208 183 Y CB 1.594 40.066 38.460 0.021 0.000 1.132 183 Y HN 0.442 nan 8.280 nan 0.000 0.469 184 L N 1.272 122.540 121.223 0.074 0.000 2.137 184 L HA -0.252 4.088 4.340 0.000 0.000 0.213 184 L C 1.764 178.668 176.870 0.056 0.000 1.085 184 L CA 1.728 56.591 54.840 0.039 0.000 0.760 184 L CB -0.111 41.951 42.059 0.005 0.000 0.893 184 L HN 0.739 nan 8.230 nan 0.000 0.434 185 E N -0.387 119.868 120.200 0.092 0.000 2.347 185 E HA 0.045 4.395 4.350 0.000 0.000 0.196 185 E C 1.229 177.871 176.600 0.070 0.000 1.008 185 E CA 0.378 56.820 56.400 0.070 0.000 0.852 185 E CB 0.089 29.833 29.700 0.074 0.000 0.783 185 E HN 0.537 nan 8.360 nan 0.000 0.505 186 G N -0.545 108.321 108.800 0.110 0.000 2.642 186 G HA2 -0.213 3.747 3.960 0.000 0.000 0.231 186 G HA3 -0.213 3.747 3.960 0.000 0.000 0.231 186 G C 0.719 175.644 174.900 0.043 0.000 1.338 186 G CA -0.346 44.808 45.100 0.090 0.000 0.883 186 G HN 0.658 nan 8.290 nan 0.000 0.570 187 G N -1.968 106.847 108.800 0.024 0.000 2.225 187 G HA2 -0.150 3.810 3.960 0.000 0.000 0.254 187 G HA3 -0.150 3.810 3.960 0.000 0.000 0.254 187 G C 0.221 175.101 174.900 -0.032 0.000 0.988 187 G CA 1.662 46.757 45.100 -0.010 0.000 0.625 187 G HN 1.456 nan 8.290 nan 0.000 0.527 188 K N 0.319 120.705 120.400 -0.024 0.000 2.601 188 K HA 0.614 4.934 4.320 0.000 0.000 0.249 188 K C -1.210 175.437 176.600 0.079 0.000 0.966 188 K CA -0.639 55.624 56.287 -0.040 0.000 0.827 188 K CB 2.307 34.668 32.500 -0.232 0.000 1.178 188 K HN 0.192 nan 8.250 nan 0.000 0.437 189 D N 0.253 120.700 120.400 0.078 0.000 2.809 189 D HA 0.166 4.807 4.640 0.000 0.000 0.336 189 D C -1.267 175.091 176.300 0.096 0.000 1.367 189 D CA -0.391 53.684 54.000 0.127 0.000 0.815 189 D CB 1.246 42.111 40.800 0.109 0.000 1.381 189 D HN 0.336 nan 8.370 nan 0.000 0.471 190 S N -0.413 115.362 115.700 0.126 0.000 2.616 190 S HA 0.735 5.205 4.470 0.000 0.000 0.277 190 S C -0.123 174.496 174.600 0.031 0.000 1.234 190 S CA -0.556 57.701 58.200 0.095 0.000 1.028 190 S CB 1.240 64.546 63.200 0.177 0.000 0.988 190 S HN 0.686 nan 8.310 nan 0.000 0.522 191 c N 1.006 119.621 118.600 0.025 0.000 3.335 191 c HA 0.497 5.067 4.570 0.000 0.000 0.356 191 c C -0.523 173.599 174.090 0.054 0.000 1.570 191 c CA -0.595 55.744 56.329 0.017 0.000 1.271 191 c CB 1.388 43.886 42.510 -0.020 0.000 1.873 191 c HN 1.084 nan 8.230 nan 0.000 0.439 192 Q N 0.660 120.504 119.800 0.073 0.000 2.687 192 Q HA 0.309 4.650 4.340 0.000 0.000 0.341 192 Q C 1.003 177.146 176.000 0.238 0.000 1.074 192 Q CA 1.829 57.726 55.803 0.157 0.000 1.115 192 Q CB -0.264 28.592 28.738 0.197 0.000 0.996 192 Q HN 1.471 nan 8.270 nan 0.000 0.397 193 G N 3.918 112.863 108.800 0.242 0.000 2.391 193 G HA2 -0.194 3.766 3.960 0.000 0.000 0.204 193 G HA3 -0.194 3.766 3.960 0.000 0.000 0.204 193 G C 0.392 175.456 174.900 0.274 0.000 1.012 193 G CA 0.135 45.417 45.100 0.304 0.000 0.651 193 G HN 0.688 nan 8.290 nan 0.000 0.494 194 D N 1.470 121.990 120.400 0.201 0.000 2.317 194 D HA 0.187 4.827 4.640 0.000 0.000 0.211 194 D C 1.368 177.747 176.300 0.132 0.000 0.966 194 D CA 0.811 54.912 54.000 0.169 0.000 0.876 194 D CB -0.023 40.846 40.800 0.115 0.000 0.927 194 D HN 0.338 nan 8.370 nan 0.000 0.519 195 S N -0.279 115.490 115.700 0.114 0.000 2.702 195 S HA 0.243 4.713 4.470 0.000 0.000 0.314 195 S C 1.432 176.039 174.600 0.011 0.000 1.244 195 S CA 0.915 59.163 58.200 0.081 0.000 1.058 195 S CB 0.391 63.645 63.200 0.091 0.000 0.783 195 S HN 0.494 nan 8.310 nan 0.000 0.503 196 G N 2.550 111.361 108.800 0.018 0.000 2.132 196 G HA2 -0.136 3.824 3.960 0.000 0.000 0.234 196 G HA3 -0.136 3.824 3.960 0.000 0.000 0.234 196 G C 0.282 175.222 174.900 0.067 0.000 0.989 196 G CA -0.236 44.867 45.100 0.006 0.000 0.676 196 G HN 1.088 nan 8.290 nan 0.000 0.522 197 G N -0.171 108.690 108.800 0.100 0.000 2.528 197 G HA2 0.754 4.714 3.960 0.000 0.000 0.289 197 G HA3 0.754 4.714 3.960 0.000 0.000 0.289 197 G C -2.270 172.710 174.900 0.133 0.000 1.192 197 G CA -0.843 44.328 45.100 0.118 0.000 0.921 197 G HN 0.258 nan 8.290 nan 0.000 0.512 198 P HA 0.334 nan 4.420 nan 0.000 0.294 198 P C -0.843 176.534 177.300 0.129 0.000 1.294 198 P CA -0.496 62.710 63.100 0.177 0.000 0.827 198 P CB 2.199 34.091 31.700 0.320 0.000 0.992 199 V N 4.596 124.569 119.914 0.099 0.000 2.315 199 V HA 0.098 4.218 4.120 0.000 0.000 0.265 199 V C 0.379 176.502 176.094 0.049 0.000 1.019 199 V CA -0.579 61.730 62.300 0.015 0.000 0.824 199 V CB 1.346 33.099 31.823 -0.117 0.000 1.072 199 V HN 0.299 nan 8.190 nan 0.000 0.448 200 V N 2.563 122.514 119.914 0.062 0.000 2.732 200 V HA 0.302 4.422 4.120 0.000 0.000 0.297 200 V C 0.193 176.290 176.094 0.006 0.000 1.060 200 V CA -0.171 62.144 62.300 0.024 0.000 1.038 200 V CB 1.402 33.244 31.823 0.030 0.000 1.003 200 V HN 0.871 nan 8.190 nan 0.000 0.481 201 c N 3.750 122.338 118.600 -0.020 0.000 2.919 201 c HA 0.532 5.102 4.570 0.000 0.000 0.337 201 c C 0.153 174.223 174.090 -0.033 0.000 1.039 201 c CA -0.720 55.595 56.329 -0.024 0.000 1.373 201 c CB -0.560 41.925 42.510 -0.041 0.000 1.843 201 c HN 1.245 nan 8.230 nan 0.000 0.493 202 S N 0.449 116.136 115.700 -0.022 0.000 3.432 202 S HA 0.060 4.531 4.470 0.000 0.000 0.521 202 S C 1.130 175.705 174.600 -0.042 0.000 0.696 202 S CA 0.801 58.986 58.200 -0.025 0.000 1.382 202 S CB -1.544 61.641 63.200 -0.025 0.000 0.981 202 S HN 2.817 nan 8.310 nan 0.000 0.813 203 G N 2.126 110.894 108.800 -0.053 0.000 2.249 203 G HA2 -0.403 3.557 3.960 0.000 0.000 0.273 203 G HA3 -0.403 3.557 3.960 0.000 0.000 0.273 203 G C 0.381 175.219 174.900 -0.104 0.000 0.995 203 G CA 1.353 46.404 45.100 -0.082 0.000 0.671 203 G HN 1.005 nan 8.290 nan 0.000 0.539 210 Q N 0.447 120.265 119.800 0.031 0.000 2.167 210 Q HA 0.268 4.608 4.340 0.000 0.000 0.202 210 Q C 0.835 176.972 176.000 0.229 0.000 0.970 210 Q CA 1.221 57.055 55.803 0.053 0.000 0.855 210 Q CB 0.436 29.145 28.738 -0.049 0.000 0.911 210 Q HN 0.681 nan 8.270 nan 0.000 0.438 211 G N -0.236 108.736 108.800 0.285 0.000 2.498 211 G HA2 0.658 4.618 3.960 0.000 0.000 0.312 211 G HA3 0.658 4.618 3.960 0.000 0.000 0.312 211 G C -1.107 173.906 174.900 0.188 0.000 1.230 211 G CA -0.565 44.757 45.100 0.369 0.000 0.968 211 G HN 0.057 nan 8.290 nan 0.000 0.481 212 I N 1.468 122.133 120.570 0.158 0.000 2.468 212 I HA 0.149 4.320 4.170 0.000 0.000 0.284 212 I C 0.031 176.228 176.117 0.134 0.000 1.038 212 I CA -0.852 60.522 61.300 0.124 0.000 1.083 212 I CB 2.130 40.162 38.000 0.053 0.000 1.223 212 I HN 0.122 nan 8.210 nan 0.000 0.443 213 V N 5.392 125.424 119.914 0.197 0.000 2.621 213 V HA -0.138 3.982 4.120 0.000 0.000 0.300 213 V C 1.016 177.110 176.094 -0.001 0.000 1.031 213 V CA 1.035 63.386 62.300 0.085 0.000 1.210 213 V CB 0.476 32.363 31.823 0.107 0.000 0.864 213 V HN 0.964 nan 8.190 nan 0.000 0.477 214 S N 5.163 120.752 115.700 -0.185 0.000 3.066 214 S HA 0.357 4.827 4.470 0.000 0.000 0.235 214 S C 0.111 174.736 174.600 0.042 0.000 0.995 214 S CA 0.255 58.463 58.200 0.015 0.000 0.835 214 S CB 0.512 63.726 63.200 0.022 0.000 0.814 214 S HN 0.907 nan 8.310 nan 0.000 0.594 215 W N -0.244 120.864 121.300 -0.321 0.000 2.798 215 W HA 0.603 5.263 4.660 0.000 0.000 0.434 215 W C -0.562 175.760 176.519 -0.330 0.000 1.055 215 W CA -0.402 56.766 57.345 -0.294 0.000 1.205 215 W CB 0.284 29.564 29.460 -0.299 0.000 1.460 215 W HN 0.709 nan 8.180 nan 0.000 0.609 216 G N 0.165 109.018 108.800 0.088 0.000 2.368 216 G HA2 0.343 4.303 3.960 0.000 0.000 0.303 216 G HA3 0.343 4.303 3.960 0.000 0.000 0.303 216 G C -1.867 173.100 174.900 0.111 0.000 1.590 216 G CA -0.854 44.169 45.100 -0.128 0.000 0.938 216 G HN 0.540 nan 8.290 nan 0.000 0.675 217 S N 1.056 116.862 115.700 0.176 0.000 2.448 217 S HA 0.598 5.068 4.470 0.000 0.000 0.279 217 S C 1.213 175.904 174.600 0.152 0.000 1.195 217 S CA 0.957 59.283 58.200 0.210 0.000 1.051 217 S CB 0.560 63.961 63.200 0.335 0.000 0.948 217 S HN 2.353 nan 8.310 nan 0.000 0.493 218 G N 2.619 111.481 108.800 0.103 0.000 2.575 218 G HA2 -0.254 3.707 3.960 0.000 0.000 0.267 218 G HA3 -0.254 3.707 3.960 0.000 0.000 0.267 218 G C -0.310 174.629 174.900 0.064 0.000 1.264 218 G CA -0.021 45.126 45.100 0.077 0.000 0.935 218 G HN 0.911 nan 8.290 nan 0.000 0.568 219 c N -0.328 118.303 118.600 0.052 0.000 2.608 219 c HA 0.823 5.393 4.570 0.000 0.000 0.325 219 c C 0.920 175.035 174.090 0.042 0.000 1.147 219 c CA 0.633 56.986 56.329 0.039 0.000 1.359 219 c CB 0.518 43.040 42.510 0.020 0.000 1.912 219 c HN 2.657 nan 8.230 nan 0.000 0.466 220 A N 3.312 126.164 122.820 0.053 0.000 2.610 220 A HA -0.209 4.111 4.320 0.000 0.000 0.299 220 A C -0.096 177.517 177.584 0.049 0.000 1.487 220 A CA 1.020 53.091 52.037 0.056 0.000 0.743 220 A CB -1.569 17.453 19.000 0.036 0.000 1.070 220 A HN 0.875 nan 8.150 nan 0.000 0.439 221 Q N 0.604 120.438 119.800 0.056 0.000 2.309 221 Q HA 0.353 4.693 4.340 0.000 0.000 0.270 221 Q C -0.301 175.720 176.000 0.034 0.000 1.023 221 Q CA -1.079 54.751 55.803 0.044 0.000 0.758 221 Q CB 1.468 30.234 28.738 0.047 0.000 1.247 221 Q HN 0.465 nan 8.270 nan 0.000 0.455 222 K N 2.146 122.562 120.400 0.026 0.000 2.508 222 K HA -0.244 4.076 4.320 0.000 0.000 0.262 222 K C 0.073 176.664 176.600 -0.014 0.000 1.016 222 K CA 1.079 57.374 56.287 0.013 0.000 1.122 222 K CB -0.224 32.282 32.500 0.009 0.000 0.778 222 K HN 0.815 nan 8.250 nan 0.000 0.469 223 N N 1.091 119.770 118.700 -0.036 0.000 2.681 223 N HA -0.234 4.507 4.740 0.000 0.000 0.250 223 N C -0.740 174.659 175.510 -0.186 0.000 1.133 223 N CA 1.425 54.415 53.050 -0.099 0.000 0.732 223 N CB -0.708 37.728 38.487 -0.085 0.000 1.107 223 N HN 0.572 nan 8.380 nan 0.000 0.559 224 K N -0.730 119.607 120.400 -0.104 0.000 3.301 224 K HA 0.168 4.489 4.320 0.000 0.000 0.170 224 K C -2.557 174.107 176.600 0.107 0.000 1.061 224 K CA -1.202 55.051 56.287 -0.056 0.000 0.807 224 K CB 1.747 34.291 32.500 0.074 0.000 0.889 224 K HN 0.125 nan 8.250 nan 0.000 0.564 225 P HA -0.019 nan 4.420 nan 0.000 0.274 225 P C 0.432 177.804 177.300 0.121 0.000 1.264 225 P CA 0.055 63.220 63.100 0.109 0.000 0.795 225 P CB 0.723 32.468 31.700 0.075 0.000 1.064 226 G N -1.305 107.518 108.800 0.037 0.000 2.508 226 G HA2 0.507 4.467 3.960 0.000 0.000 0.278 226 G HA3 0.507 4.467 3.960 0.000 0.000 0.278 226 G C -1.076 173.526 174.900 -0.496 0.000 1.389 226 G CA -0.518 44.440 45.100 -0.237 0.000 1.050 226 G HN 0.434 nan 8.290 nan 0.000 0.522 227 V N -0.107 119.164 119.914 -1.073 0.000 2.775 227 V HA 0.353 4.473 4.120 0.000 0.000 0.295 227 V C -1.721 173.659 176.094 -1.190 0.000 1.226 227 V CA -0.647 60.996 62.300 -1.094 0.000 0.934 227 V CB 1.165 31.902 31.823 -1.810 0.000 1.056 227 V HN 0.704 nan 8.190 nan 0.000 0.436 228 Y N 1.152 121.003 120.300 -0.749 0.000 2.462 228 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 228 Y C 0.824 176.294 175.900 -0.717 0.000 0.976 228 Y CA -1.205 56.495 58.100 -0.666 0.000 1.044 228 Y CB 2.059 40.095 38.460 -0.707 0.000 1.230 228 Y HN 0.655 nan 8.280 nan 0.000 0.455 229 T N -0.514 113.961 114.554 -0.131 0.000 2.918 229 T HA 0.219 4.570 4.350 0.000 0.000 0.302 229 T C -0.276 174.624 174.700 0.334 0.000 1.045 229 T CA -1.050 61.095 62.100 0.075 0.000 1.114 229 T CB 0.623 69.524 68.868 0.056 0.000 0.965 229 T HN 0.482 nan 8.240 nan 0.000 0.540 230 K N 2.103 122.807 120.400 0.506 0.000 2.363 230 K HA 0.194 4.515 4.320 0.000 0.000 0.289 230 K C 0.943 177.753 176.600 0.349 0.000 1.063 230 K CA -0.364 56.209 56.287 0.477 0.000 0.967 230 K CB 0.463 33.123 32.500 0.266 0.000 0.987 230 K HN 0.449 nan 8.250 nan 0.000 0.473 231 V N 2.566 122.650 119.914 0.284 0.000 2.719 231 V HA -0.248 3.872 4.120 0.000 0.000 0.252 231 V C 2.276 178.470 176.094 0.167 0.000 1.065 231 V CA 1.385 63.819 62.300 0.223 0.000 1.086 231 V CB -0.757 31.156 31.823 0.149 0.000 0.700 231 V HN 0.995 nan 8.190 nan 0.000 0.467 232 c N 0.944 119.592 118.600 0.080 0.000 2.410 232 c HA -0.098 4.472 4.570 0.000 0.000 0.281 232 c C 1.984 176.058 174.090 -0.027 0.000 1.318 232 c CA 0.602 56.941 56.329 0.015 0.000 1.776 232 c CB -1.633 40.856 42.510 -0.034 0.000 1.942 232 c HN 0.592 nan 8.230 nan 0.000 0.508 233 N N -0.012 118.627 118.700 -0.103 0.000 2.434 233 N HA 0.090 4.830 4.740 0.000 0.000 0.196 233 N C 0.035 175.172 175.510 -0.622 0.000 1.183 233 N CA 0.558 53.404 53.050 -0.341 0.000 0.849 233 N CB -0.373 37.840 38.487 -0.458 0.000 0.992 233 N HN 0.763 nan 8.380 nan 0.000 0.460 234 Y N -1.579 118.733 120.300 0.019 0.000 2.717 234 Y HA 0.241 4.791 4.550 0.000 0.000 0.250 234 Y C 1.685 177.685 175.900 0.168 0.000 1.149 234 Y CA -0.374 57.755 58.100 0.049 0.000 1.211 234 Y CB 0.149 38.486 38.460 -0.205 0.000 1.289 234 Y HN -0.227 nan 8.280 nan 0.000 0.552 235 V N -0.185 119.831 119.914 0.172 0.000 2.222 235 V HA -0.390 3.730 4.120 0.000 0.000 0.252 235 V C 2.090 178.281 176.094 0.161 0.000 1.060 235 V CA 2.679 65.061 62.300 0.137 0.000 1.027 235 V CB -0.834 31.026 31.823 0.063 0.000 0.644 235 V HN 0.415 nan 8.190 nan 0.000 0.448 236 S N -1.709 114.079 115.700 0.146 0.000 2.363 236 S HA -0.315 4.155 4.470 0.000 0.000 0.218 236 S C 1.438 176.154 174.600 0.194 0.000 1.035 236 S CA 1.834 60.109 58.200 0.125 0.000 1.043 236 S CB -0.825 62.436 63.200 0.101 0.000 0.986 236 S HN 0.716 nan 8.310 nan 0.000 0.423 237 W N 2.206 123.547 121.300 0.068 0.000 2.200 237 W HA -0.348 4.313 4.660 0.001 0.000 0.328 237 W C 1.704 178.250 176.519 0.045 0.000 1.343 237 W CA 2.102 59.509 57.345 0.103 0.000 1.379 237 W CB -0.531 29.088 29.460 0.266 0.000 1.102 237 W HN 0.281 nan 8.180 nan 0.000 0.501 238 I N -0.145 120.714 120.570 0.482 0.000 2.193 238 I HA -0.288 3.883 4.170 0.000 0.000 0.240 238 I C 2.467 178.537 176.117 -0.077 0.000 1.084 238 I CA 1.660 63.107 61.300 0.244 0.000 1.365 238 I CB -0.919 37.254 38.000 0.287 0.000 1.064 238 I HN -0.079 nan 8.210 nan 0.000 0.410 239 K N 0.858 121.242 120.400 -0.027 0.000 2.049 239 K HA -0.287 4.033 4.320 0.000 0.000 0.219 239 K C 2.186 178.693 176.600 -0.155 0.000 1.056 239 K CA 1.948 58.186 56.287 -0.082 0.000 0.946 239 K CB -0.377 32.101 32.500 -0.036 0.000 0.723 239 K HN 0.417 nan 8.250 nan 0.000 0.453 240 Q N 0.134 119.837 119.800 -0.162 0.000 1.956 240 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 240 Q C 2.280 178.095 176.000 -0.310 0.000 0.998 240 Q CA 2.152 57.827 55.803 -0.212 0.000 0.855 240 Q CB -1.142 27.459 28.738 -0.228 0.000 0.928 240 Q HN 0.359 nan 8.270 nan 0.000 0.418 241 T N 1.940 116.203 114.554 -0.485 0.000 2.802 241 T HA -0.141 4.210 4.350 0.000 0.000 0.269 241 T C 1.730 176.114 174.700 -0.527 0.000 1.062 241 T CA 1.067 62.819 62.100 -0.580 0.000 1.133 241 T CB -0.084 68.196 68.868 -0.980 0.000 0.852 241 T HN 0.200 nan 8.240 nan 0.000 0.485 242 I N 0.669 120.908 120.570 -0.551 0.000 2.731 242 I HA 0.207 4.377 4.170 0.000 0.000 0.260 242 I C 2.552 178.481 176.117 -0.313 0.000 1.138 242 I CA 0.718 61.597 61.300 -0.703 0.000 1.461 242 I CB -1.098 36.431 38.000 -0.784 0.000 1.128 242 I HN 0.174 nan 8.210 nan 0.000 0.438 243 A N 0.836 123.520 122.820 -0.226 0.000 1.892 243 A HA -0.166 4.155 4.320 0.000 0.000 0.218 243 A C 1.902 179.436 177.584 -0.082 0.000 1.188 243 A CA 2.037 54.001 52.037 -0.121 0.000 0.631 243 A CB -0.856 18.079 19.000 -0.109 0.000 0.822 243 A HN 0.602 nan 8.150 nan 0.000 0.447 244 S N -1.068 114.567 115.700 -0.109 0.000 2.414 244 S HA 0.373 4.843 4.470 0.000 0.000 0.267 244 S C 0.495 175.084 174.600 -0.018 0.000 1.165 244 S CA -0.341 57.822 58.200 -0.063 0.000 1.028 244 S CB -0.147 63.000 63.200 -0.088 0.000 1.154 244 S HN 0.614 nan 8.310 nan 0.000 0.472 245 N N 0.000 118.706 118.700 0.010 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.107 53.050 0.095 0.000 0.885 245 N CB 0.000 38.550 38.487 0.105 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667