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 2g4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.122 176.094 0.047 0.000 1.182 1 V CA 0.000 62.325 62.300 0.042 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 V N 3.215 123.160 119.914 0.053 0.000 2.546 2 V HA 0.670 4.996 4.120 0.343 0.000 0.284 2 V C 1.368 177.495 176.094 0.056 0.000 1.050 2 V CA 0.898 63.229 62.300 0.051 0.000 0.981 2 V CB 1.150 33.002 31.823 0.049 0.000 0.990 2 V HN 1.638 nan 8.190 nan 0.000 0.474 3 G N 3.450 112.283 108.800 0.054 0.000 2.249 3 G HA2 -0.141 4.025 3.960 0.343 0.000 0.273 3 G HA3 -0.141 4.025 3.960 0.343 0.000 0.273 3 G C 0.458 175.404 174.900 0.076 0.000 1.036 3 G CA 0.140 45.276 45.100 0.061 0.000 0.824 3 G HN 1.332 nan 8.290 nan 0.000 0.504 4 G N -1.148 107.695 108.800 0.071 0.000 2.537 4 G HA2 0.892 5.058 3.960 0.343 0.000 0.297 4 G HA3 0.892 5.058 3.960 0.343 0.000 0.297 4 G C 0.230 175.179 174.900 0.082 0.000 1.310 4 G CA 0.501 45.653 45.100 0.086 0.000 1.027 4 G HN 1.382 nan 8.290 nan 0.000 0.505 5 T N -2.652 111.959 114.554 0.094 0.000 2.907 5 T HA 0.530 5.086 4.350 0.343 0.000 0.292 5 T C -0.412 174.329 174.700 0.068 0.000 1.043 5 T CA -0.726 61.423 62.100 0.082 0.000 1.003 5 T CB 2.214 71.142 68.868 0.100 0.000 1.084 5 T HN 0.579 nan 8.240 nan 0.000 0.483 6 E N 1.005 121.242 120.200 0.062 0.000 2.417 6 E HA 0.410 4.966 4.350 0.343 0.000 0.261 6 E C 0.255 176.918 176.600 0.104 0.000 1.000 6 E CA -0.638 55.804 56.400 0.071 0.000 0.919 6 E CB 0.399 30.153 29.700 0.090 0.000 0.955 6 E HN 0.863 nan 8.360 nan 0.000 0.455 7 A N 5.216 128.120 122.820 0.139 0.000 2.462 7 A HA 0.060 4.586 4.320 0.343 0.000 0.243 7 A C 0.003 177.662 177.584 0.125 0.000 1.076 7 A CA -0.576 51.562 52.037 0.168 0.000 0.773 7 A CB 0.460 19.632 19.000 0.286 0.000 1.010 7 A HN 0.688 nan 8.150 nan 0.000 0.493 8 Q N 1.268 121.043 119.800 -0.040 0.000 2.349 8 Q HA -0.013 4.533 4.340 0.343 0.000 0.287 8 Q C 1.129 177.032 176.000 -0.161 0.000 1.044 8 Q CA 0.162 55.888 55.803 -0.130 0.000 0.918 8 Q CB 0.331 28.960 28.738 -0.180 0.000 1.242 8 Q HN 0.850 nan 8.270 nan 0.000 0.405 9 R N 2.004 122.354 120.500 -0.251 0.000 2.139 9 R HA -0.204 4.342 4.340 0.343 0.000 0.243 9 R C 0.694 177.012 176.300 0.029 0.000 1.145 9 R CA 1.926 57.892 56.100 -0.224 0.000 0.976 9 R CB 0.207 30.416 30.300 -0.152 0.000 0.866 9 R HN 0.721 nan 8.270 nan 0.000 0.449 10 N N -1.747 116.896 118.700 -0.095 0.000 2.200 10 N HA 0.064 5.010 4.740 0.343 0.000 0.224 10 N C 0.438 175.755 175.510 -0.322 0.000 1.179 10 N CA -0.123 52.816 53.050 -0.185 0.000 0.877 10 N CB 0.632 38.941 38.487 -0.296 0.000 1.072 10 N HN -0.127 nan 8.380 nan 0.000 0.519 11 S N -0.382 115.034 115.700 -0.473 0.000 2.371 11 S HA 0.040 4.716 4.470 0.343 0.000 0.224 11 S C -0.270 173.656 174.600 -1.125 0.000 1.029 11 S CA 0.723 58.321 58.200 -1.005 0.000 0.978 11 S CB -0.187 62.137 63.200 -1.460 0.000 0.833 11 S HN 0.630 nan 8.310 nan 0.000 0.466 12 W N 1.727 122.892 121.300 -0.225 0.000 1.950 12 W HA 0.380 5.249 4.660 0.348 0.000 0.289 12 W C -2.261 174.228 176.519 -0.050 0.000 0.883 12 W CA -1.663 55.539 57.345 -0.238 0.000 2.031 12 W CB 0.416 29.680 29.460 -0.327 0.000 2.266 12 W HN 0.091 nan 8.180 nan 0.000 0.400 13 P HA -0.165 nan 4.420 nan 0.000 0.230 13 P C 1.531 178.925 177.300 0.157 0.000 1.158 13 P CA 1.505 64.674 63.100 0.115 0.000 0.769 13 P CB 0.188 31.902 31.700 0.024 0.000 0.807 14 S N -1.755 114.062 115.700 0.195 0.000 2.527 14 S HA -0.036 4.640 4.470 0.343 0.000 0.222 14 S C 1.108 175.838 174.600 0.217 0.000 0.985 14 S CA -0.260 58.057 58.200 0.195 0.000 0.921 14 S CB -0.789 62.533 63.200 0.204 0.000 0.772 14 S HN 0.091 nan 8.310 nan 0.000 0.529 15 Q N 1.811 121.768 119.800 0.262 0.000 2.313 15 Q HA 0.486 5.032 4.340 0.343 0.000 0.266 15 Q C -0.398 175.780 176.000 0.297 0.000 0.989 15 Q CA -0.367 55.590 55.803 0.257 0.000 0.890 15 Q CB 0.426 29.294 28.738 0.216 0.000 1.200 15 Q HN 0.602 nan 8.270 nan 0.000 0.396 16 I N -0.029 120.721 120.570 0.300 0.000 2.957 16 I HA 0.671 5.047 4.170 0.343 0.000 0.310 16 I C -0.755 175.611 176.117 0.416 0.000 1.063 16 I CA -0.818 60.657 61.300 0.293 0.000 1.033 16 I CB 2.319 40.408 38.000 0.148 0.000 1.230 16 I HN 0.464 nan 8.210 nan 0.000 0.447 17 S N 3.443 119.274 115.700 0.219 0.000 2.433 17 S HA 0.656 5.332 4.470 0.343 0.000 0.310 17 S C -0.828 173.789 174.600 0.029 0.000 1.097 17 S CA -0.569 57.696 58.200 0.108 0.000 1.103 17 S CB 0.385 63.426 63.200 -0.264 0.000 0.992 17 S HN 0.733 nan 8.310 nan 0.000 0.469 18 L N 6.091 127.311 121.223 -0.006 0.000 2.265 18 L HA 0.529 5.075 4.340 0.343 0.000 0.288 18 L C -0.415 176.475 176.870 0.033 0.000 1.058 18 L CA 0.467 55.314 54.840 0.011 0.000 0.809 18 L CB 0.937 42.986 42.059 -0.016 0.000 1.179 18 L HN 0.728 nan 8.230 nan 0.000 0.429 19 Q N 4.431 124.340 119.800 0.181 0.000 2.387 19 Q HA 0.473 5.020 4.340 0.343 0.000 0.273 19 Q C -1.657 174.637 176.000 0.490 0.000 1.089 19 Q CA -0.793 55.154 55.803 0.239 0.000 0.824 19 Q CB 2.553 31.393 28.738 0.170 0.000 1.367 19 Q HN 0.669 nan 8.270 nan 0.000 0.443 20 Y N -1.824 118.651 120.300 0.291 0.000 2.524 20 Y HA 0.724 5.470 4.550 0.326 0.000 0.344 20 Y C -0.692 175.170 175.900 -0.063 0.000 1.012 20 Y CA -1.546 56.592 58.100 0.063 0.000 1.068 20 Y CB 1.115 39.419 38.460 -0.260 0.000 1.249 20 Y HN 0.552 nan 8.280 nan 0.000 0.468 21 R N 1.400 121.684 120.500 -0.360 0.000 2.490 21 R HA 0.549 5.095 4.340 0.343 0.000 0.280 21 R C -0.981 175.073 176.300 -0.411 0.000 1.077 21 R CA 0.126 55.671 56.100 -0.925 0.000 1.065 21 R CB 0.891 30.515 30.300 -1.127 0.000 1.003 21 R HN 0.799 nan 8.270 nan 0.000 0.470 22 S N 3.331 118.762 115.700 -0.449 0.000 2.423 22 S HA 0.479 5.155 4.470 0.343 0.000 0.213 22 S C 0.065 174.531 174.600 -0.223 0.000 1.131 22 S CA 0.208 58.272 58.200 -0.227 0.000 1.155 22 S CB -0.057 62.975 63.200 -0.278 0.000 1.202 22 S HN 1.188 nan 8.310 nan 0.000 0.441 23 G N 3.648 112.339 108.800 -0.181 0.000 2.561 23 G HA2 -0.319 3.847 3.960 0.343 0.000 0.289 23 G HA3 -0.319 3.847 3.960 0.343 0.000 0.289 23 G C 0.857 175.636 174.900 -0.202 0.000 1.169 23 G CA 0.648 45.656 45.100 -0.154 0.000 0.980 23 G HN 1.800 nan 8.290 nan 0.000 0.550 24 S N 0.068 115.671 115.700 -0.162 0.000 2.577 24 S HA 0.575 5.251 4.470 0.343 0.000 0.219 24 S C 0.847 175.345 174.600 -0.170 0.000 0.962 24 S CA 1.095 59.204 58.200 -0.152 0.000 0.921 24 S CB 0.086 63.234 63.200 -0.086 0.000 0.789 24 S HN 2.050 nan 8.310 nan 0.000 0.497 25 S N -0.234 115.324 115.700 -0.237 0.000 2.841 25 S HA 0.817 5.493 4.470 0.343 0.000 0.318 25 S C -1.728 172.602 174.600 -0.449 0.000 1.127 25 S CA -1.009 57.074 58.200 -0.196 0.000 0.883 25 S CB 0.472 63.624 63.200 -0.080 0.000 1.271 25 S HN 0.462 nan 8.310 nan 0.000 0.567 26 W N -0.172 121.034 121.300 -0.158 0.000 2.819 26 W HA 0.761 5.624 4.660 0.338 0.000 0.337 26 W C -0.376 175.982 176.519 -0.268 0.000 1.077 26 W CA -0.561 56.659 57.345 -0.208 0.000 1.226 26 W CB 2.201 31.578 29.460 -0.138 0.000 1.419 26 W HN 0.945 nan 8.180 nan 0.000 0.502 27 A N 1.698 124.352 122.820 -0.277 0.000 2.331 27 A HA 0.462 4.988 4.320 0.343 0.000 0.320 27 A C -1.243 176.223 177.584 -0.196 0.000 1.138 27 A CA -0.839 51.004 52.037 -0.322 0.000 0.790 27 A CB 0.387 19.030 19.000 -0.595 0.000 1.206 27 A HN 0.767 nan 8.150 nan 0.000 0.470 28 H N 1.436 120.451 119.070 -0.091 0.000 3.070 28 H HA 0.240 4.952 4.556 0.260 0.000 0.313 28 H C 0.989 176.390 175.328 0.121 0.000 0.997 28 H CA 1.841 57.883 56.048 -0.009 0.000 1.438 28 H CB 0.951 30.666 29.762 -0.079 0.000 1.455 28 H HN 0.589 nan 8.280 nan 0.000 0.575 29 T N 3.074 117.484 114.554 -0.240 0.000 2.987 29 T HA 0.239 4.795 4.350 0.343 0.000 0.248 29 T C -0.296 174.339 174.700 -0.107 0.000 0.997 29 T CA 0.530 62.659 62.100 0.048 0.000 1.013 29 T CB 0.198 69.289 68.868 0.372 0.000 1.077 29 T HN 0.614 nan 8.240 nan 0.000 0.483 30 c N -0.090 118.276 118.600 -0.391 0.000 3.321 30 c HA 0.772 5.548 4.570 0.343 0.000 0.329 30 c C 0.695 174.762 174.090 -0.037 0.000 1.394 30 c CA -1.009 55.252 56.329 -0.114 0.000 1.291 30 c CB 1.235 43.692 42.510 -0.088 0.000 1.606 30 c HN 0.552 nan 8.230 nan 0.000 0.463 31 G N -0.176 108.711 108.800 0.146 0.000 2.531 31 G HA2 0.780 4.946 3.960 0.343 0.000 0.313 31 G HA3 0.780 4.946 3.960 0.343 0.000 0.313 31 G C -0.283 174.678 174.900 0.101 0.000 1.238 31 G CA 0.236 45.473 45.100 0.229 0.000 0.994 31 G HN 1.418 nan 8.290 nan 0.000 0.493 32 G N -2.216 106.660 108.800 0.126 0.000 2.559 32 G HA2 0.535 4.701 3.960 0.343 0.000 0.291 32 G HA3 0.535 4.701 3.960 0.343 0.000 0.291 32 G C -1.419 173.540 174.900 0.099 0.000 1.424 32 G CA -0.382 44.763 45.100 0.076 0.000 0.786 32 G HN 0.679 nan 8.290 nan 0.000 0.485 33 T N 0.920 115.522 114.554 0.081 0.000 2.890 33 T HA 0.393 4.949 4.350 0.343 0.000 0.295 33 T C -0.462 174.300 174.700 0.103 0.000 0.993 33 T CA -0.355 61.802 62.100 0.095 0.000 0.979 33 T CB 1.510 70.416 68.868 0.064 0.000 0.967 33 T HN 0.535 nan 8.240 nan 0.000 0.441 34 L N 5.634 126.927 121.223 0.116 0.000 2.562 34 L HA 0.294 4.840 4.340 0.343 0.000 0.271 34 L C 0.955 177.891 176.870 0.111 0.000 1.167 34 L CA 0.545 55.452 54.840 0.112 0.000 0.917 34 L CB -0.136 41.986 42.059 0.104 0.000 1.187 34 L HN 0.785 nan 8.230 nan 0.000 0.482 35 I N 0.754 121.396 120.570 0.120 0.000 4.312 35 I HA 0.395 4.771 4.170 0.343 0.000 0.324 35 I C 0.487 176.664 176.117 0.101 0.000 1.298 35 I CA -0.209 61.150 61.300 0.097 0.000 1.231 35 I CB 0.067 38.108 38.000 0.069 0.000 1.152 35 I HN 0.369 nan 8.210 nan 0.000 0.421 36 R N 1.030 121.627 120.500 0.162 0.000 2.855 36 R HA 0.413 4.959 4.340 0.343 0.000 0.266 36 R C 0.153 176.541 176.300 0.147 0.000 1.034 36 R CA -0.629 55.575 56.100 0.173 0.000 0.944 36 R CB 0.886 31.368 30.300 0.303 0.000 1.219 36 R HN 0.076 nan 8.270 nan 0.000 0.474 37 Q N 0.799 120.664 119.800 0.108 0.000 2.291 37 Q HA -0.113 4.433 4.340 0.343 0.000 0.205 37 Q C 0.504 176.522 176.000 0.029 0.000 0.970 37 Q CA 1.496 57.335 55.803 0.061 0.000 0.876 37 Q CB 0.156 28.920 28.738 0.042 0.000 0.935 37 Q HN 0.425 nan 8.270 nan 0.000 0.455 38 N N -1.712 117.003 118.700 0.025 0.000 2.351 38 N HA 0.039 4.985 4.740 0.343 0.000 0.254 38 N C -1.476 173.871 175.510 -0.270 0.000 1.241 38 N CA -0.141 52.831 53.050 -0.129 0.000 0.883 38 N CB -0.034 38.330 38.487 -0.205 0.000 1.202 38 N HN 0.050 nan 8.380 nan 0.000 0.512 39 W N 0.184 121.479 121.300 -0.008 0.000 3.042 39 W HA 0.544 5.404 4.660 0.333 0.000 0.337 39 W C -1.043 175.473 176.519 -0.005 0.000 1.086 39 W CA -0.749 56.587 57.345 -0.015 0.000 1.236 39 W CB 1.809 31.252 29.460 -0.029 0.000 1.381 39 W HN -0.306 nan 8.180 nan 0.000 0.472 40 V N 4.858 124.918 119.914 0.244 0.000 2.513 40 V HA 0.439 4.765 4.120 0.343 0.000 0.299 40 V C 0.006 176.190 176.094 0.150 0.000 1.035 40 V CA -1.063 61.329 62.300 0.153 0.000 0.889 40 V CB 1.768 33.640 31.823 0.080 0.000 0.988 40 V HN 0.604 nan 8.190 nan 0.000 0.440 41 M N 4.280 123.944 119.600 0.106 0.000 2.188 41 M HA 0.557 5.243 4.480 0.343 0.000 0.357 41 M C -0.285 176.030 176.300 0.027 0.000 1.204 41 M CA 0.489 55.834 55.300 0.076 0.000 1.095 41 M CB 1.282 33.923 32.600 0.069 0.000 1.604 41 M HN 0.831 nan 8.290 nan 0.000 0.464 42 T N 2.709 117.253 114.554 -0.016 0.000 2.647 42 T HA 0.784 5.340 4.350 0.343 0.000 0.295 42 T C -1.517 173.085 174.700 -0.164 0.000 1.126 42 T CA -0.487 61.562 62.100 -0.086 0.000 1.040 42 T CB 1.432 70.230 68.868 -0.116 0.000 1.472 42 T HN 0.799 nan 8.240 nan 0.000 0.500 43 A N 0.659 123.322 122.820 -0.263 0.000 2.331 43 A HA 0.696 5.222 4.320 0.343 0.000 0.283 43 A C 1.512 178.785 177.584 -0.518 0.000 1.142 43 A CA 0.276 52.073 52.037 -0.400 0.000 0.812 43 A CB 0.182 18.879 19.000 -0.505 0.000 1.074 43 A HN 1.164 nan 8.150 nan 0.000 0.497 44 A N 1.490 123.909 122.820 -0.668 0.000 1.940 44 A HA -0.204 4.322 4.320 0.343 0.000 0.219 44 A C 1.858 179.009 177.584 -0.720 0.000 1.176 44 A CA 1.958 53.505 52.037 -0.816 0.000 0.631 44 A CB -1.091 17.021 19.000 -1.480 0.000 0.814 44 A HN 1.117 nan 8.150 nan 0.000 0.446 45 H N -1.644 116.991 119.070 -0.725 0.000 2.491 45 H HA -0.101 4.670 4.556 0.359 0.000 0.290 45 H C 1.899 177.188 175.328 -0.066 0.000 1.050 45 H CA 1.458 57.405 56.048 -0.168 0.000 1.309 45 H CB -0.841 28.959 29.762 0.063 0.000 1.392 45 H HN 0.424 nan 8.280 nan 0.000 0.554 46 c N 1.567 119.829 118.600 -0.564 0.000 2.419 46 c HA -0.030 4.746 4.570 0.343 0.000 0.283 46 c C 2.381 176.348 174.090 -0.204 0.000 1.373 46 c CA 0.946 57.071 56.329 -0.341 0.000 1.781 46 c CB -0.731 41.541 42.510 -0.396 0.000 1.886 46 c HN 0.687 nan 8.230 nan 0.000 0.520 47 V N -3.170 116.599 119.914 -0.242 0.000 3.085 47 V HA 0.275 4.601 4.120 0.343 0.000 0.345 47 V C 0.812 176.937 176.094 0.050 0.000 1.397 47 V CA 0.329 62.488 62.300 -0.235 0.000 1.165 47 V CB -0.526 31.038 31.823 -0.432 0.000 1.153 47 V HN 0.193 nan 8.190 nan 0.000 0.495 48 D N 1.589 122.068 120.400 0.132 0.000 2.144 48 D HA -0.042 4.804 4.640 0.343 0.000 0.200 48 D C 1.226 177.639 176.300 0.189 0.000 0.978 48 D CA 0.973 55.102 54.000 0.215 0.000 0.833 48 D CB 0.108 41.077 40.800 0.281 0.000 0.961 48 D HN 0.503 nan 8.370 nan 0.000 0.470 49 R N 1.048 121.666 120.500 0.197 0.000 2.543 49 R HA 0.108 4.654 4.340 0.343 0.000 0.277 49 R C 0.408 176.812 176.300 0.174 0.000 1.074 49 R CA -0.164 56.019 56.100 0.139 0.000 1.076 49 R CB 0.536 30.863 30.300 0.045 0.000 0.993 49 R HN -0.097 nan 8.270 nan 0.000 0.459 50 E N 3.940 124.183 120.200 0.073 0.000 1.979 50 E HA 0.107 4.663 4.350 0.343 0.000 0.285 50 E C -0.991 175.574 176.600 -0.058 0.000 1.188 50 E CA 0.025 56.460 56.400 0.059 0.000 1.214 50 E CB -0.275 29.448 29.700 0.040 0.000 1.210 50 E HN 0.351 nan 8.360 nan 0.000 0.477 51 L N 1.313 122.422 121.223 -0.190 0.000 2.304 51 L HA 0.527 5.073 4.340 0.343 0.000 0.268 51 L C 0.279 176.844 176.870 -0.509 0.000 1.010 51 L CA -1.292 53.250 54.840 -0.497 0.000 0.813 51 L CB 1.964 43.465 42.059 -0.931 0.000 1.315 51 L HN 0.108 nan 8.230 nan 0.000 0.445 52 T N 1.158 115.486 114.554 -0.376 0.000 2.749 52 T HA 0.477 5.033 4.350 0.343 0.000 0.295 52 T C -0.665 173.977 174.700 -0.095 0.000 0.936 52 T CA 0.007 62.020 62.100 -0.145 0.000 1.060 52 T CB -0.090 68.742 68.868 -0.061 0.000 0.904 52 T HN 0.085 nan 8.240 nan 0.000 0.500 53 F N 2.936 123.044 119.950 0.263 0.000 2.492 53 F HA 0.659 5.387 4.527 0.335 0.000 0.327 53 F C 0.740 176.691 175.800 0.252 0.000 1.079 53 F CA -1.181 56.989 58.000 0.283 0.000 0.967 53 F CB 1.612 40.704 39.000 0.153 0.000 1.169 53 F HN 0.442 nan 8.300 nan 0.000 0.472 54 R N 0.435 121.149 120.500 0.357 0.000 2.836 54 R HA 0.909 5.455 4.340 0.343 0.000 0.269 54 R C -2.338 173.970 176.300 0.014 0.000 1.010 54 R CA -0.937 55.173 56.100 0.016 0.000 0.930 54 R CB 1.733 31.736 30.300 -0.496 0.000 1.218 54 R HN 0.420 nan 8.270 nan 0.000 0.473 55 V N 1.867 121.758 119.914 -0.040 0.000 2.513 55 V HA 0.412 4.738 4.120 0.343 0.000 0.299 55 V C -0.572 175.472 176.094 -0.084 0.000 1.035 55 V CA -0.746 61.534 62.300 -0.033 0.000 0.889 55 V CB 1.947 33.761 31.823 -0.016 0.000 0.988 55 V HN 0.576 nan 8.190 nan 0.000 0.440 56 V N 5.588 125.445 119.914 -0.095 0.000 2.357 56 V HA 0.527 4.853 4.120 0.343 0.000 0.284 56 V C 0.014 176.041 176.094 -0.112 0.000 1.018 56 V CA -0.664 61.519 62.300 -0.196 0.000 0.841 56 V CB 1.468 33.135 31.823 -0.261 0.000 0.991 56 V HN 0.723 nan 8.190 nan 0.000 0.437 57 V N 1.789 121.625 119.914 -0.130 0.000 2.837 57 V HA 0.966 5.292 4.120 0.343 0.000 0.310 57 V C 1.074 177.131 176.094 -0.062 0.000 1.059 57 V CA 0.181 62.461 62.300 -0.033 0.000 1.004 57 V CB 1.056 32.876 31.823 -0.004 0.000 1.045 57 V HN 1.602 nan 8.190 nan 0.000 0.465 58 G N 1.408 110.240 108.800 0.054 0.000 2.225 58 G HA2 -0.271 3.895 3.960 0.343 0.000 0.267 58 G HA3 -0.271 3.895 3.960 0.343 0.000 0.267 58 G C -0.016 174.902 174.900 0.029 0.000 1.024 58 G CA 0.735 45.875 45.100 0.067 0.000 0.784 58 G HN 1.459 nan 8.290 nan 0.000 0.507 59 E N -0.846 119.417 120.200 0.105 0.000 2.200 59 E HA 0.614 5.170 4.350 0.343 0.000 0.283 59 E C 0.822 177.690 176.600 0.446 0.000 1.015 59 E CA -0.639 55.842 56.400 0.136 0.000 0.819 59 E CB 0.674 30.361 29.700 -0.022 0.000 1.081 59 E HN 0.423 nan 8.360 nan 0.000 0.397 60 H N 3.166 122.395 119.070 0.265 0.000 2.408 60 H HA 0.330 5.094 4.556 0.346 0.000 0.271 60 H C -0.397 175.191 175.328 0.434 0.000 0.957 60 H CA 0.147 56.405 56.048 0.351 0.000 1.170 60 H CB 0.596 30.455 29.762 0.161 0.000 1.458 60 H HN 0.385 nan 8.280 nan 0.000 0.491 61 N N 1.101 119.918 118.700 0.196 0.000 2.476 61 N HA 0.094 5.040 4.740 0.343 0.000 0.257 61 N C 0.610 176.128 175.510 0.013 0.000 0.970 61 N CA -0.110 53.000 53.050 0.100 0.000 0.938 61 N CB 1.047 39.594 38.487 0.099 0.000 1.144 61 N HN 0.356 nan 8.380 nan 0.000 0.500 62 L N 2.823 123.986 121.223 -0.101 0.000 2.187 62 L HA -0.155 4.391 4.340 0.343 0.000 0.213 62 L C 0.658 177.482 176.870 -0.076 0.000 1.100 62 L CA 1.232 55.943 54.840 -0.215 0.000 0.765 62 L CB -0.120 41.746 42.059 -0.322 0.000 0.904 62 L HN 0.496 nan 8.230 nan 0.000 0.437 63 N N -1.477 117.209 118.700 -0.025 0.000 2.236 63 N HA 0.094 5.040 4.740 0.343 0.000 0.196 63 N C -0.346 175.173 175.510 0.015 0.000 1.114 63 N CA 0.054 53.103 53.050 -0.002 0.000 0.859 63 N CB 0.606 39.097 38.487 0.007 0.000 0.982 63 N HN 0.316 nan 8.380 nan 0.000 0.493 64 Q N -0.268 119.547 119.800 0.025 0.000 2.421 64 Q HA 0.302 4.848 4.340 0.343 0.000 0.280 64 Q C -1.311 174.714 176.000 0.040 0.000 1.085 64 Q CA -0.955 54.868 55.803 0.034 0.000 0.807 64 Q CB 1.592 30.355 28.738 0.043 0.000 1.405 64 Q HN -0.003 nan 8.270 nan 0.000 0.419 65 N N 1.555 120.277 118.700 0.036 0.000 2.423 65 N HA -0.051 4.896 4.740 0.343 0.000 0.275 65 N C -0.280 175.243 175.510 0.021 0.000 1.283 65 N CA 0.635 53.707 53.050 0.036 0.000 0.932 65 N CB 0.505 39.008 38.487 0.027 0.000 1.185 65 N HN 0.507 nan 8.380 nan 0.000 0.483 66 D N 2.913 123.321 120.400 0.013 0.000 2.277 66 D HA 0.044 4.890 4.640 0.343 0.000 0.208 66 D C 1.234 177.482 176.300 -0.086 0.000 0.962 66 D CA 1.050 55.036 54.000 -0.024 0.000 0.865 66 D CB -0.064 40.725 40.800 -0.019 0.000 0.939 66 D HN 0.791 nan 8.370 nan 0.000 0.510 67 G N 0.722 109.483 108.800 -0.065 0.000 2.162 67 G HA2 -0.314 3.852 3.960 0.343 0.000 0.260 67 G HA3 -0.314 3.852 3.960 0.343 0.000 0.260 67 G C 1.081 175.898 174.900 -0.138 0.000 0.976 67 G CA 1.254 46.306 45.100 -0.080 0.000 0.655 67 G HN 0.457 nan 8.290 nan 0.000 0.533 68 T N -2.552 111.884 114.554 -0.196 0.000 3.016 68 T HA 0.443 4.999 4.350 0.343 0.000 0.271 68 T C 0.405 175.001 174.700 -0.173 0.000 0.968 68 T CA 0.592 62.533 62.100 -0.266 0.000 0.891 68 T CB 0.775 69.263 68.868 -0.633 0.000 1.149 68 T HN 0.319 nan 8.240 nan 0.000 0.524 69 E N 2.312 122.401 120.200 -0.185 0.000 2.360 69 E HA 0.410 4.966 4.350 0.343 0.000 0.269 69 E C -0.352 176.025 176.600 -0.372 0.000 1.022 69 E CA 0.133 56.326 56.400 -0.346 0.000 0.887 69 E CB 0.477 29.839 29.700 -0.563 0.000 0.990 69 E HN 0.506 nan 8.360 nan 0.000 0.426 70 Q N 1.834 121.389 119.800 -0.409 0.000 2.333 70 Q HA 0.412 4.958 4.340 0.343 0.000 0.267 70 Q C -1.187 174.535 176.000 -0.462 0.000 1.012 70 Q CA -0.684 54.930 55.803 -0.314 0.000 0.824 70 Q CB 1.492 30.153 28.738 -0.127 0.000 1.290 70 Q HN 0.514 nan 8.270 nan 0.000 0.449 71 Y N 0.758 120.994 120.300 -0.107 0.000 2.335 71 Y HA 0.556 5.311 4.550 0.341 0.000 0.338 71 Y C -0.311 175.495 175.900 -0.155 0.000 0.977 71 Y CA -0.880 57.117 58.100 -0.173 0.000 1.114 71 Y CB 1.440 39.762 38.460 -0.230 0.000 1.182 71 Y HN 0.280 nan 8.280 nan 0.000 0.463 72 V N 2.281 122.170 119.914 -0.042 0.000 2.760 72 V HA 0.613 4.939 4.120 0.343 0.000 0.309 72 V C 0.321 176.379 176.094 -0.060 0.000 1.077 72 V CA -1.222 61.049 62.300 -0.048 0.000 0.910 72 V CB 1.909 33.702 31.823 -0.050 0.000 1.008 72 V HN 0.951 nan 8.190 nan 0.000 0.424 73 G N 2.170 110.947 108.800 -0.037 0.000 2.491 73 G HA2 0.412 4.579 3.960 0.343 0.000 0.242 73 G HA3 0.412 4.579 3.960 0.343 0.000 0.242 73 G C -0.295 174.608 174.900 0.006 0.000 1.266 73 G CA -0.231 44.871 45.100 0.004 0.000 0.844 73 G HN 0.630 nan 8.290 nan 0.000 0.571 74 V N 2.239 122.188 119.914 0.058 0.000 2.427 74 V HA 0.096 4.422 4.120 0.343 0.000 0.268 74 V C 1.228 177.339 176.094 0.029 0.000 1.046 74 V CA 0.059 62.382 62.300 0.038 0.000 0.970 74 V CB 1.114 32.997 31.823 0.099 0.000 1.001 74 V HN 1.011 nan 8.190 nan 0.000 0.476 75 Q N 4.382 124.157 119.800 -0.041 0.000 2.259 75 Q HA 0.163 4.709 4.340 0.343 0.000 0.201 75 Q C 0.772 176.750 176.000 -0.037 0.000 0.938 75 Q CA 0.767 56.543 55.803 -0.045 0.000 0.872 75 Q CB 0.526 29.206 28.738 -0.097 0.000 0.971 75 Q HN 0.680 nan 8.270 nan 0.000 0.494 76 K N 0.405 120.764 120.400 -0.069 0.000 2.501 76 K HA 0.443 4.969 4.320 0.343 0.000 0.252 76 K C -1.737 174.868 176.600 0.007 0.000 0.934 76 K CA -0.517 55.753 56.287 -0.028 0.000 0.797 76 K CB 1.614 34.083 32.500 -0.052 0.000 1.270 76 K HN 0.070 nan 8.250 nan 0.000 0.431 77 I N 3.858 124.464 120.570 0.059 0.000 2.389 77 I HA 0.300 4.676 4.170 0.343 0.000 0.288 77 I C -0.835 175.355 176.117 0.121 0.000 0.999 77 I CA -1.123 60.222 61.300 0.075 0.000 1.129 77 I CB 1.979 40.005 38.000 0.042 0.000 1.288 77 I HN 0.177 nan 8.210 nan 0.000 0.444 78 V N 7.198 127.215 119.914 0.171 0.000 2.326 78 V HA 0.352 4.678 4.120 0.343 0.000 0.281 78 V C 0.119 176.379 176.094 0.277 0.000 1.015 78 V CA -0.689 61.730 62.300 0.198 0.000 0.823 78 V CB 1.573 33.489 31.823 0.154 0.000 1.009 78 V HN 0.398 nan 8.190 nan 0.000 0.436 79 V N 3.683 123.743 119.914 0.245 0.000 2.644 79 V HA 0.297 4.623 4.120 0.343 0.000 0.295 79 V C 0.592 176.874 176.094 0.314 0.000 1.053 79 V CA -0.726 61.710 62.300 0.226 0.000 0.987 79 V CB 1.404 33.318 31.823 0.151 0.000 1.006 79 V HN 0.835 nan 8.190 nan 0.000 0.472 80 H N 6.632 125.732 119.070 0.049 0.000 3.125 80 H HA 0.016 4.777 4.556 0.341 0.000 0.310 80 H C -1.636 173.729 175.328 0.063 0.000 0.980 80 H CA -1.000 54.930 56.048 -0.197 0.000 1.422 80 H CB 1.533 30.962 29.762 -0.555 0.000 1.432 80 H HN 0.377 nan 8.280 nan 0.000 0.577 81 P HA -0.153 nan 4.420 nan 0.000 0.223 81 P C 0.611 178.053 177.300 0.237 0.000 1.144 81 P CA 1.123 64.245 63.100 0.037 0.000 0.783 81 P CB 0.056 31.688 31.700 -0.113 0.000 0.771 82 Y N -2.533 117.821 120.300 0.089 0.000 2.457 82 Y HA 0.130 4.885 4.550 0.342 0.000 0.263 82 Y C 1.059 176.915 175.900 -0.074 0.000 1.164 82 Y CA -1.623 56.337 58.100 -0.235 0.000 1.274 82 Y CB -0.691 37.163 38.460 -1.009 0.000 1.097 82 Y HN 0.058 nan 8.280 nan 0.000 0.523 83 W N 2.833 124.219 121.300 0.144 0.000 2.223 83 W HA 0.085 4.962 4.660 0.363 0.000 0.334 83 W C -0.535 176.038 176.519 0.091 0.000 1.334 83 W CA 0.389 57.824 57.345 0.150 0.000 1.246 83 W CB 0.598 30.135 29.460 0.129 0.000 1.184 83 W HN 0.052 nan 8.180 nan 0.000 0.563 84 N N 3.881 122.009 118.700 -0.953 0.000 2.504 84 N HA 0.045 4.991 4.740 0.343 0.000 0.280 84 N C 0.504 175.180 175.510 -1.390 0.000 1.052 84 N CA -0.181 52.338 53.050 -0.885 0.000 0.887 84 N CB 1.662 39.876 38.487 -0.455 0.000 1.323 84 N HN 0.471 nan 8.380 nan 0.000 0.509 85 T N 1.139 115.075 114.554 -1.031 0.000 2.849 85 T HA -0.088 4.468 4.350 0.343 0.000 0.270 85 T C 0.373 174.875 174.700 -0.330 0.000 1.066 85 T CA 1.421 63.194 62.100 -0.545 0.000 1.130 85 T CB -0.052 68.814 68.868 -0.004 0.000 0.864 85 T HN 0.470 nan 8.240 nan 0.000 0.481 86 D N 0.852 121.068 120.400 -0.307 0.000 2.349 86 D HA 0.082 4.928 4.640 0.343 0.000 0.224 86 D C 0.329 176.490 176.300 -0.230 0.000 1.029 86 D CA 0.438 54.313 54.000 -0.208 0.000 0.879 86 D CB 0.120 40.828 40.800 -0.154 0.000 0.906 86 D HN 0.370 nan 8.370 nan 0.000 0.528 87 D N 0.333 120.533 120.400 -0.333 0.000 2.968 87 D HA -0.014 4.832 4.640 0.343 0.000 0.301 87 D C 1.071 177.195 176.300 -0.294 0.000 1.226 87 D CA -0.299 53.539 54.000 -0.271 0.000 0.746 87 D CB 0.351 41.015 40.800 -0.226 0.000 1.278 87 D HN -0.223 nan 8.370 nan 0.000 0.544 88 V N 1.341 121.109 119.914 -0.243 0.000 2.568 88 V HA -0.175 4.151 4.120 0.343 0.000 0.253 88 V C 2.031 178.075 176.094 -0.085 0.000 1.072 88 V CA 2.581 64.861 62.300 -0.034 0.000 1.084 88 V CB -0.185 31.643 31.823 0.008 0.000 0.676 88 V HN 0.446 nan 8.190 nan 0.000 0.469 89 A N -0.348 122.323 122.820 -0.247 0.000 2.066 89 A HA 0.106 4.632 4.320 0.343 0.000 0.218 89 A C 2.394 179.940 177.584 -0.064 0.000 1.157 89 A CA 1.510 53.418 52.037 -0.214 0.000 0.670 89 A CB -0.749 18.114 19.000 -0.229 0.000 0.804 89 A HN 0.854 nan 8.150 nan 0.000 0.453 90 A N -1.099 121.685 122.820 -0.059 0.000 2.076 90 A HA 0.351 4.877 4.320 0.343 0.000 0.220 90 A C 1.785 179.329 177.584 -0.067 0.000 1.160 90 A CA 1.799 53.822 52.037 -0.022 0.000 0.653 90 A CB -1.082 17.920 19.000 0.002 0.000 0.801 90 A HN 2.131 nan 8.150 nan 0.000 0.455 91 G N -2.835 105.962 108.800 -0.005 0.000 2.587 91 G HA2 -0.042 4.124 3.960 0.343 0.000 0.212 91 G HA3 -0.042 4.124 3.960 0.343 0.000 0.212 91 G C 0.162 175.108 174.900 0.077 0.000 1.327 91 G CA 0.060 45.102 45.100 -0.096 0.000 0.898 91 G HN 1.240 nan 8.290 nan 0.000 0.551 92 Y N -1.772 118.593 120.300 0.108 0.000 4.490 92 Y HA -0.156 4.599 4.550 0.341 0.000 0.233 92 Y C 0.851 176.692 175.900 -0.100 0.000 1.101 92 Y CA 1.004 59.053 58.100 -0.086 0.000 2.010 92 Y CB -1.903 36.564 38.460 0.011 0.000 1.622 92 Y HN 0.801 nan 8.280 nan 0.000 0.675 93 D N 1.664 122.019 120.400 -0.074 0.000 2.558 93 D HA 0.483 5.329 4.640 0.343 0.000 0.221 93 D C -0.094 175.932 176.300 -0.457 0.000 1.143 93 D CA 0.328 54.066 54.000 -0.437 0.000 1.010 93 D CB -0.320 40.356 40.800 -0.207 0.000 1.068 93 D HN 0.467 nan 8.370 nan 0.000 0.511 94 I N 0.857 121.132 120.570 -0.492 0.000 2.841 94 I HA 0.672 5.048 4.170 0.343 0.000 0.298 94 I C -1.882 174.094 176.117 -0.235 0.000 1.304 94 I CA -0.631 60.430 61.300 -0.398 0.000 1.019 94 I CB 1.796 39.444 38.000 -0.587 0.000 1.282 94 I HN 0.246 nan 8.210 nan 0.000 0.432 95 A N 7.121 129.915 122.820 -0.044 0.000 2.574 95 A HA 0.771 5.297 4.320 0.343 0.000 0.297 95 A C -2.073 175.627 177.584 0.192 0.000 1.062 95 A CA -0.524 51.593 52.037 0.133 0.000 0.686 95 A CB 1.650 20.625 19.000 -0.042 0.000 1.285 95 A HN 0.606 nan 8.150 nan 0.000 0.403 96 L N 1.729 123.109 121.223 0.261 0.000 2.329 96 L HA 0.605 5.152 4.340 0.343 0.000 0.279 96 L C -0.904 176.141 176.870 0.291 0.000 1.014 96 L CA -0.579 54.405 54.840 0.240 0.000 0.814 96 L CB 1.612 43.737 42.059 0.111 0.000 1.257 96 L HN 0.602 nan 8.230 nan 0.000 0.424 97 L N 3.358 124.741 121.223 0.268 0.000 2.305 97 L HA 0.551 5.097 4.340 0.343 0.000 0.284 97 L C -0.114 176.729 176.870 -0.045 0.000 1.013 97 L CA -0.522 54.377 54.840 0.099 0.000 0.819 97 L CB 1.628 43.690 42.059 0.006 0.000 1.227 97 L HN 0.575 nan 8.230 nan 0.000 0.417 98 R N 3.474 123.703 120.500 -0.451 0.000 2.265 98 R HA 0.560 5.106 4.340 0.343 0.000 0.314 98 R C -0.798 175.212 176.300 -0.482 0.000 1.053 98 R CA -0.459 55.030 56.100 -1.018 0.000 0.931 98 R CB 0.742 30.221 30.300 -1.368 0.000 1.024 98 R HN 0.592 nan 8.270 nan 0.000 0.457 99 L N 3.378 124.356 121.223 -0.408 0.000 2.379 99 L HA 0.341 4.887 4.340 0.343 0.000 0.269 99 L C 1.340 178.097 176.870 -0.189 0.000 1.084 99 L CA -0.470 54.244 54.840 -0.211 0.000 0.802 99 L CB 1.450 43.421 42.059 -0.147 0.000 1.175 99 L HN 0.798 nan 8.230 nan 0.000 0.448 100 A N 1.462 124.215 122.820 -0.113 0.000 2.119 100 A HA 0.002 4.528 4.320 0.343 0.000 0.217 100 A C 0.633 178.172 177.584 -0.075 0.000 1.153 100 A CA 1.050 53.036 52.037 -0.085 0.000 0.692 100 A CB -0.101 18.873 19.000 -0.043 0.000 0.799 100 A HN 0.779 nan 8.150 nan 0.000 0.458 101 Q N -1.499 118.257 119.800 -0.074 0.000 2.456 101 Q HA 0.520 5.066 4.340 0.343 0.000 0.283 101 Q C -0.852 175.110 176.000 -0.063 0.000 1.084 101 Q CA -0.343 55.426 55.803 -0.057 0.000 0.801 101 Q CB 1.936 30.654 28.738 -0.034 0.000 1.434 101 Q HN 0.113 nan 8.270 nan 0.000 0.419 102 S N 0.846 116.519 115.700 -0.046 0.000 2.481 102 S HA 0.326 5.003 4.470 0.343 0.000 0.276 102 S C 0.044 174.634 174.600 -0.017 0.000 1.247 102 S CA -0.655 57.527 58.200 -0.031 0.000 1.053 102 S CB 0.032 63.223 63.200 -0.016 0.000 0.925 102 S HN 0.443 nan 8.310 nan 0.000 0.491 103 V N 2.935 122.842 119.914 -0.012 0.000 3.051 103 V HA 0.449 4.776 4.120 0.343 0.000 0.306 103 V C 0.408 176.506 176.094 0.006 0.000 1.083 103 V CA -0.516 61.781 62.300 -0.006 0.000 1.104 103 V CB 0.515 32.334 31.823 -0.005 0.000 1.027 103 V HN 0.669 nan 8.190 nan 0.000 0.483 104 T N 5.510 120.069 114.554 0.008 0.000 2.780 104 T HA 0.521 5.077 4.350 0.343 0.000 0.294 104 T C -0.026 174.689 174.700 0.024 0.000 0.949 104 T CA -0.234 61.875 62.100 0.015 0.000 1.074 104 T CB 0.510 69.386 68.868 0.014 0.000 0.910 104 T HN 0.598 nan 8.240 nan 0.000 0.501 105 L N 4.739 125.976 121.223 0.024 0.000 2.326 105 L HA 0.489 5.035 4.340 0.343 0.000 0.278 105 L C 0.492 177.374 176.870 0.020 0.000 1.092 105 L CA -0.623 54.232 54.840 0.025 0.000 0.810 105 L CB 0.392 42.463 42.059 0.020 0.000 1.153 105 L HN 0.797 nan 8.230 nan 0.000 0.439 106 N N -0.894 117.818 118.700 0.020 0.000 3.439 106 N HA 0.160 5.106 4.740 0.343 0.000 0.313 106 N C 0.341 175.799 175.510 -0.086 0.000 1.598 106 N CA -0.260 52.785 53.050 -0.009 0.000 0.830 106 N CB 0.420 38.938 38.487 0.051 0.000 1.849 106 N HN 0.321 nan 8.380 nan 0.000 0.598 107 S N -1.878 113.683 115.700 -0.231 0.000 2.474 107 S HA -0.110 4.566 4.470 0.343 0.000 0.235 107 S C 0.532 174.826 174.600 -0.511 0.000 0.997 107 S CA 0.697 58.651 58.200 -0.411 0.000 0.949 107 S CB -0.819 62.041 63.200 -0.568 0.000 0.766 107 S HN 0.552 nan 8.310 nan 0.000 0.517 108 Y N 0.817 121.104 120.300 -0.021 0.000 2.462 108 Y HA 0.508 5.261 4.550 0.338 0.000 0.261 108 Y C 0.329 176.241 175.900 0.020 0.000 1.146 108 Y CA -0.536 57.561 58.100 -0.005 0.000 1.283 108 Y CB 0.449 38.907 38.460 -0.002 0.000 1.090 108 Y HN 0.118 nan 8.280 nan 0.000 0.526 109 V N 1.831 121.812 119.914 0.111 0.000 2.509 109 V HA 0.397 4.723 4.120 0.343 0.000 0.289 109 V C -0.794 175.334 176.094 0.056 0.000 1.026 109 V CA -0.769 61.588 62.300 0.094 0.000 0.872 109 V CB 1.366 33.240 31.823 0.085 0.000 1.017 109 V HN -0.019 nan 8.190 nan 0.000 0.436 110 Q N 3.141 122.980 119.800 0.065 0.000 2.456 110 Q HA 0.607 5.153 4.340 0.343 0.000 0.284 110 Q C -0.928 175.118 176.000 0.077 0.000 1.061 110 Q CA -0.780 55.056 55.803 0.053 0.000 0.799 110 Q CB 3.286 32.044 28.738 0.034 0.000 1.445 110 Q HN 0.621 nan 8.270 nan 0.000 0.411 111 L N 0.865 122.130 121.223 0.070 0.000 2.453 111 L HA 0.333 4.879 4.340 0.343 0.000 0.272 111 L C 1.069 177.997 176.870 0.096 0.000 1.182 111 L CA -0.289 54.600 54.840 0.081 0.000 0.858 111 L CB 0.148 42.247 42.059 0.067 0.000 1.120 111 L HN 0.648 nan 8.230 nan 0.000 0.474 112 G N 2.740 111.607 108.800 0.112 0.000 2.378 112 G HA2 0.376 4.542 3.960 0.343 0.000 0.255 112 G HA3 0.376 4.542 3.960 0.343 0.000 0.255 112 G C -0.152 174.811 174.900 0.106 0.000 1.270 112 G CA -0.454 44.727 45.100 0.134 0.000 0.876 112 G HN 0.354 nan 8.290 nan 0.000 0.521 113 V N 3.813 123.802 119.914 0.124 0.000 2.555 113 V HA 0.232 4.558 4.120 0.343 0.000 0.286 113 V C 0.644 176.779 176.094 0.069 0.000 1.044 113 V CA -0.195 62.161 62.300 0.093 0.000 1.026 113 V CB 0.838 32.728 31.823 0.111 0.000 0.981 113 V HN 0.472 nan 8.190 nan 0.000 0.480 114 L N 6.428 127.666 121.223 0.024 0.000 2.334 114 L HA 0.559 5.105 4.340 0.343 0.000 0.272 114 L C -2.109 174.714 176.870 -0.078 0.000 1.020 114 L CA -1.862 52.961 54.840 -0.028 0.000 0.812 114 L CB 1.922 43.969 42.059 -0.019 0.000 1.264 114 L HN 0.449 nan 8.230 nan 0.000 0.439 115 P HA 0.200 nan 4.420 nan 0.000 0.274 115 P C -0.810 176.421 177.300 -0.115 0.000 1.237 115 P CA -0.537 62.419 63.100 -0.242 0.000 0.793 115 P CB 0.491 31.825 31.700 -0.611 0.000 0.977 116 R N 0.569 121.028 120.500 -0.068 0.000 2.623 116 R HA 0.328 4.874 4.340 0.343 0.000 0.271 116 R C 0.488 176.763 176.300 -0.041 0.000 1.043 116 R CA -0.226 55.851 56.100 -0.038 0.000 1.083 116 R CB -0.065 30.225 30.300 -0.017 0.000 0.974 116 R HN 0.566 nan 8.270 nan 0.000 0.436 117 A N 1.890 124.693 122.820 -0.029 0.000 2.584 117 A HA 0.267 4.793 4.320 0.343 0.000 0.239 117 A C 1.443 179.010 177.584 -0.028 0.000 1.043 117 A CA 0.924 52.944 52.037 -0.027 0.000 0.756 117 A CB -0.517 18.470 19.000 -0.020 0.000 0.963 117 A HN 0.969 nan 8.150 nan 0.000 0.511 118 G N 1.868 110.647 108.800 -0.035 0.000 2.217 118 G HA2 -0.218 3.948 3.960 0.343 0.000 0.246 118 G HA3 -0.218 3.948 3.960 0.343 0.000 0.246 118 G C 0.492 175.382 174.900 -0.016 0.000 0.990 118 G CA 0.468 45.548 45.100 -0.032 0.000 0.627 118 G HN 1.319 nan 8.290 nan 0.000 0.522 119 T N 2.677 117.227 114.554 -0.005 0.000 2.853 119 T HA 0.489 5.045 4.350 0.343 0.000 0.298 119 T C 0.351 175.086 174.700 0.059 0.000 0.978 119 T CA 0.466 62.586 62.100 0.032 0.000 1.152 119 T CB 0.904 69.805 68.868 0.055 0.000 0.914 119 T HN 0.287 nan 8.240 nan 0.000 0.539 120 I N 4.274 124.874 120.570 0.050 0.000 2.466 120 I HA 0.341 4.717 4.170 0.343 0.000 0.289 120 I C 0.097 176.232 176.117 0.031 0.000 1.026 120 I CA -0.803 60.522 61.300 0.042 0.000 1.078 120 I CB 1.677 39.683 38.000 0.010 0.000 1.249 120 I HN 0.476 nan 8.210 nan 0.000 0.429 121 L N 4.535 125.764 121.223 0.010 0.000 2.397 121 L HA 0.439 4.985 4.340 0.343 0.000 0.271 121 L C 1.013 177.861 176.870 -0.036 0.000 1.148 121 L CA -0.405 54.406 54.840 -0.048 0.000 0.825 121 L CB 0.927 42.903 42.059 -0.139 0.000 1.117 121 L HN 0.708 nan 8.230 nan 0.000 0.456 122 A N 2.704 125.501 122.820 -0.038 0.000 2.483 122 A HA 0.016 4.542 4.320 0.343 0.000 0.238 122 A C 0.263 177.823 177.584 -0.040 0.000 1.070 122 A CA -0.256 51.763 52.037 -0.030 0.000 0.770 122 A CB -0.137 18.847 19.000 -0.026 0.000 1.008 122 A HN 0.813 nan 8.150 nan 0.000 0.497 123 N N 0.946 119.628 118.700 -0.030 0.000 2.293 123 N HA -0.072 4.874 4.740 0.343 0.000 0.253 123 N C 0.538 176.025 175.510 -0.037 0.000 1.248 123 N CA 1.629 54.657 53.050 -0.036 0.000 0.845 123 N CB -0.093 38.374 38.487 -0.033 0.000 1.073 123 N HN 0.785 nan 8.380 nan 0.000 0.464 124 N N 0.307 118.980 118.700 -0.045 0.000 2.818 124 N HA -0.204 4.742 4.740 0.343 0.000 0.250 124 N C -1.430 174.047 175.510 -0.054 0.000 1.108 124 N CA 0.909 53.936 53.050 -0.039 0.000 0.745 124 N CB -1.336 37.145 38.487 -0.010 0.000 1.104 124 N HN 0.426 nan 8.380 nan 0.000 0.557 125 S N 1.150 116.796 115.700 -0.091 0.000 2.545 125 S HA 0.376 5.052 4.470 0.343 0.000 0.275 125 S C -2.277 172.235 174.600 -0.146 0.000 1.299 125 S CA -0.720 57.416 58.200 -0.106 0.000 1.048 125 S CB 1.218 64.335 63.200 -0.139 0.000 0.938 125 S HN 0.187 nan 8.310 nan 0.000 0.496 126 P HA 0.337 nan 4.420 nan 0.000 0.276 126 P C -0.994 176.217 177.300 -0.148 0.000 1.243 126 P CA -0.239 62.807 63.100 -0.090 0.000 0.768 126 P CB 0.110 31.907 31.700 0.162 0.000 0.856 127 c N 3.557 121.930 118.600 -0.379 0.000 3.090 127 c HA 0.551 5.327 4.570 0.343 0.000 0.305 127 c C -0.794 173.075 174.090 -0.369 0.000 1.292 127 c CA -0.465 55.729 56.329 -0.224 0.000 1.482 127 c CB 1.402 43.732 42.510 -0.300 0.000 1.897 127 c HN 0.509 nan 8.230 nan 0.000 0.469 128 Y N 0.936 121.207 120.300 -0.049 0.000 2.409 128 Y HA 0.639 5.392 4.550 0.339 0.000 0.343 128 Y C 0.180 175.945 175.900 -0.224 0.000 0.973 128 Y CA -0.503 57.521 58.100 -0.127 0.000 1.064 128 Y CB 1.256 39.609 38.460 -0.179 0.000 1.207 128 Y HN 0.625 nan 8.280 nan 0.000 0.452 129 I N 3.606 124.165 120.570 -0.019 0.000 2.440 129 I HA 0.451 4.827 4.170 0.343 0.000 0.294 129 I C -0.367 175.695 176.117 -0.091 0.000 0.995 129 I CA -0.124 61.155 61.300 -0.034 0.000 1.306 129 I CB 0.907 38.975 38.000 0.113 0.000 1.407 129 I HN 0.786 nan 8.210 nan 0.000 0.501 130 T N 2.820 117.279 114.554 -0.159 0.000 2.893 130 T HA 0.932 5.488 4.350 0.343 0.000 0.291 130 T C -0.343 174.256 174.700 -0.170 0.000 1.028 130 T CA -0.456 61.501 62.100 -0.240 0.000 0.995 130 T CB 1.908 70.522 68.868 -0.423 0.000 1.051 130 T HN 1.061 nan 8.240 nan 0.000 0.470 131 G N 0.042 108.675 108.800 -0.278 0.000 2.320 131 G HA2 0.319 4.485 3.960 0.343 0.000 0.297 131 G HA3 0.319 4.485 3.960 0.343 0.000 0.297 131 G C -1.053 173.639 174.900 -0.346 0.000 1.344 131 G CA -0.831 44.117 45.100 -0.255 0.000 0.851 131 G HN 0.669 nan 8.290 nan 0.000 0.567 132 W N 1.078 122.329 121.300 -0.082 0.000 3.239 132 W HA 0.368 5.104 4.660 0.126 0.000 0.368 132 W C 1.255 177.685 176.519 -0.148 0.000 1.154 132 W CA -0.062 57.148 57.345 -0.227 0.000 1.860 132 W CB 0.618 29.744 29.460 -0.557 0.000 1.094 132 W HN 0.826 nan 8.180 nan 0.000 0.643 133 G N 1.244 110.135 108.800 0.152 0.000 2.712 133 G HA2 0.241 4.407 3.960 0.343 0.000 0.258 133 G HA3 0.241 4.407 3.960 0.343 0.000 0.258 133 G C 0.179 175.147 174.900 0.113 0.000 1.241 133 G CA -0.645 44.552 45.100 0.162 0.000 0.923 133 G HN -0.036 nan 8.290 nan 0.000 0.548 134 L N -0.147 121.143 121.223 0.113 0.000 2.543 134 L HA 0.033 4.579 4.340 0.343 0.000 0.285 134 L C 2.078 178.990 176.870 0.070 0.000 1.236 134 L CA 0.425 55.318 54.840 0.088 0.000 0.871 134 L CB 0.262 42.373 42.059 0.085 0.000 1.121 134 L HN 0.792 nan 8.230 nan 0.000 0.501 135 T N -0.608 113.983 114.554 0.060 0.000 3.067 135 T HA 0.129 4.685 4.350 0.343 0.000 0.257 135 T C 0.803 175.532 174.700 0.047 0.000 1.105 135 T CA 0.180 62.310 62.100 0.050 0.000 1.104 135 T CB 0.165 69.059 68.868 0.045 0.000 0.925 135 T HN 0.596 nan 8.240 nan 0.000 0.498 136 R N 0.362 120.892 120.500 0.049 0.000 2.740 136 R HA 0.454 5.000 4.340 0.343 0.000 0.273 136 R C -1.021 175.307 176.300 0.048 0.000 0.998 136 R CA -0.765 55.361 56.100 0.044 0.000 0.900 136 R CB 1.398 31.721 30.300 0.038 0.000 1.223 136 R HN 0.019 nan 8.270 nan 0.000 0.466 137 T N 3.111 117.691 114.554 0.043 0.000 2.905 137 T HA -0.041 4.515 4.350 0.343 0.000 0.299 137 T C 0.572 175.297 174.700 0.042 0.000 1.024 137 T CA 0.525 62.651 62.100 0.044 0.000 1.151 137 T CB -0.116 68.774 68.868 0.036 0.000 0.987 137 T HN 0.615 nan 8.240 nan 0.000 0.535 138 N N 0.743 119.471 118.700 0.048 0.000 2.714 138 N HA -0.146 4.800 4.740 0.343 0.000 0.250 138 N C 0.610 176.148 175.510 0.046 0.000 1.117 138 N CA 1.156 54.233 53.050 0.045 0.000 0.719 138 N CB -1.250 37.258 38.487 0.036 0.000 1.081 138 N HN 0.830 nan 8.380 nan 0.000 0.557 139 G N -0.318 108.513 108.800 0.051 0.000 2.773 139 G HA2 0.515 4.681 3.960 0.343 0.000 0.186 139 G HA3 0.515 4.681 3.960 0.343 0.000 0.186 139 G C 0.037 174.971 174.900 0.058 0.000 1.411 139 G CA 0.009 45.139 45.100 0.050 0.000 1.054 139 G HN 0.332 nan 8.290 nan 0.000 0.579 140 Q N -1.083 118.752 119.800 0.058 0.000 2.433 140 Q HA 0.587 5.133 4.340 0.343 0.000 0.279 140 Q C -0.892 175.152 176.000 0.072 0.000 1.105 140 Q CA -0.898 54.944 55.803 0.064 0.000 0.815 140 Q CB 1.818 30.588 28.738 0.053 0.000 1.403 140 Q HN 0.362 nan 8.270 nan 0.000 0.435 141 L N 1.697 122.970 121.223 0.082 0.000 2.514 141 L HA 0.195 4.741 4.340 0.343 0.000 0.280 141 L C 0.542 177.456 176.870 0.074 0.000 1.223 141 L CA -0.068 54.824 54.840 0.086 0.000 0.864 141 L CB 0.218 42.326 42.059 0.081 0.000 1.118 141 L HN 0.844 nan 8.230 nan 0.000 0.494 142 A N 3.380 126.252 122.820 0.087 0.000 2.483 142 A HA 0.073 4.599 4.320 0.343 0.000 0.238 142 A C 0.967 178.636 177.584 0.141 0.000 1.070 142 A CA -0.046 52.047 52.037 0.094 0.000 0.770 142 A CB 0.385 19.425 19.000 0.066 0.000 1.008 142 A HN 0.919 nan 8.150 nan 0.000 0.497 143 Q N 0.372 120.235 119.800 0.105 0.000 2.033 143 Q HA -0.037 4.509 4.340 0.343 0.000 0.196 143 Q C 0.882 176.987 176.000 0.174 0.000 0.970 143 Q CA 1.560 57.424 55.803 0.101 0.000 0.828 143 Q CB -0.395 28.375 28.738 0.054 0.000 0.895 143 Q HN 0.955 nan 8.270 nan 0.000 0.440 144 T N -0.670 113.927 114.554 0.072 0.000 2.882 144 T HA 0.391 4.947 4.350 0.343 0.000 0.287 144 T C -0.023 174.526 174.700 -0.251 0.000 0.992 144 T CA -0.865 61.162 62.100 -0.122 0.000 1.076 144 T CB 1.132 69.907 68.868 -0.155 0.000 0.961 144 T HN 0.030 nan 8.240 nan 0.000 0.490 145 L N 2.928 123.816 121.223 -0.558 0.000 2.540 145 L HA 0.185 4.731 4.340 0.343 0.000 0.276 145 L C 0.116 176.761 176.870 -0.375 0.000 1.212 145 L CA 0.847 55.189 54.840 -0.830 0.000 0.893 145 L CB -0.055 41.605 42.059 -0.666 0.000 1.138 145 L HN 0.665 nan 8.230 nan 0.000 0.491 146 Q N 4.605 124.197 119.800 -0.347 0.000 2.297 146 Q HA 0.453 4.999 4.340 0.343 0.000 0.268 146 Q C -1.075 174.864 176.000 -0.102 0.000 1.045 146 Q CA -0.588 55.134 55.803 -0.134 0.000 0.861 146 Q CB 2.049 30.736 28.738 -0.084 0.000 1.344 146 Q HN 0.755 nan 8.270 nan 0.000 0.452 147 Q N -0.744 119.064 119.800 0.014 0.000 2.397 147 Q HA 0.882 5.428 4.340 0.343 0.000 0.275 147 Q C -1.656 174.464 176.000 0.200 0.000 1.090 147 Q CA -1.143 54.701 55.803 0.070 0.000 0.809 147 Q CB 2.289 31.088 28.738 0.103 0.000 1.362 147 Q HN 0.528 nan 8.270 nan 0.000 0.431 148 A N 1.846 124.816 122.820 0.251 0.000 2.422 148 A HA 0.459 4.986 4.320 0.343 0.000 0.302 148 A C -2.048 175.632 177.584 0.160 0.000 1.041 148 A CA -0.659 51.518 52.037 0.233 0.000 0.708 148 A CB 1.215 20.287 19.000 0.120 0.000 1.257 148 A HN 0.731 nan 8.150 nan 0.000 0.414 149 Y N 3.098 123.347 120.300 -0.084 0.000 2.480 149 Y HA 0.512 5.268 4.550 0.343 0.000 0.341 149 Y C -0.648 175.124 175.900 -0.214 0.000 1.031 149 Y CA -0.063 57.755 58.100 -0.471 0.000 1.295 149 Y CB 0.295 38.520 38.460 -0.390 0.000 1.162 149 Y HN 0.491 nan 8.280 nan 0.000 0.523 150 L N 10.237 131.040 121.223 -0.700 0.000 2.454 150 L HA 0.355 4.901 4.340 0.343 0.000 0.258 150 L C -2.505 174.051 176.870 -0.522 0.000 1.025 150 L CA -2.046 52.547 54.840 -0.411 0.000 0.901 150 L CB 1.471 43.426 42.059 -0.173 0.000 1.210 150 L HN 0.537 nan 8.230 nan 0.000 0.457 151 P HA 0.110 nan 4.420 nan 0.000 0.272 151 P C 0.029 177.218 177.300 -0.186 0.000 1.223 151 P CA -0.139 62.750 63.100 -0.352 0.000 0.784 151 P CB 0.587 32.172 31.700 -0.192 0.000 0.923 152 T N -1.342 113.115 114.554 -0.161 0.000 2.899 152 T HA 0.355 4.911 4.350 0.343 0.000 0.295 152 T C -0.102 174.566 174.700 -0.054 0.000 1.033 152 T CA -0.489 61.548 62.100 -0.106 0.000 1.084 152 T CB 0.158 68.955 68.868 -0.118 0.000 0.979 152 T HN 0.098 nan 8.240 nan 0.000 0.532 153 V N 3.938 123.840 119.914 -0.021 0.000 2.376 153 V HA 0.310 4.636 4.120 0.343 0.000 0.287 153 V C 0.022 176.093 176.094 -0.039 0.000 1.015 153 V CA -1.054 61.227 62.300 -0.032 0.000 0.834 153 V CB 0.996 32.824 31.823 0.007 0.000 1.001 153 V HN 1.153 nan 8.190 nan 0.000 0.428 154 D N 2.983 123.350 120.400 -0.055 0.000 2.361 154 D HA -0.077 4.769 4.640 0.343 0.000 0.239 154 D C 1.079 177.382 176.300 0.005 0.000 1.200 154 D CA -0.135 53.860 54.000 -0.009 0.000 0.915 154 D CB 0.659 41.458 40.800 -0.002 0.000 1.170 154 D HN 0.474 nan 8.370 nan 0.000 0.444 155 Y N 1.167 121.442 120.300 -0.041 0.000 2.114 155 Y HA -0.228 4.527 4.550 0.342 0.000 0.282 155 Y C 2.440 178.319 175.900 -0.035 0.000 1.165 155 Y CA 2.769 60.852 58.100 -0.027 0.000 1.148 155 Y CB -0.696 37.754 38.460 -0.017 0.000 0.972 155 Y HN 0.487 nan 8.280 nan 0.000 0.504 156 A N 0.387 123.146 122.820 -0.102 0.000 1.908 156 A HA -0.200 4.326 4.320 0.343 0.000 0.218 156 A C 2.307 179.739 177.584 -0.254 0.000 1.181 156 A CA 2.243 54.165 52.037 -0.191 0.000 0.627 156 A CB -1.104 17.874 19.000 -0.038 0.000 0.818 156 A HN 0.612 nan 8.150 nan 0.000 0.445 157 I N -1.609 118.804 120.570 -0.261 0.000 2.277 157 I HA -0.194 4.182 4.170 0.343 0.000 0.243 157 I C 2.602 178.389 176.117 -0.550 0.000 1.094 157 I CA 0.895 61.945 61.300 -0.418 0.000 1.393 157 I CB -0.422 37.303 38.000 -0.458 0.000 1.078 157 I HN 0.490 nan 8.210 nan 0.000 0.417 158 c N 0.932 119.307 118.600 -0.375 0.000 2.422 158 c HA -0.103 4.673 4.570 0.343 0.000 0.279 158 c C 2.993 177.085 174.090 0.003 0.000 1.305 158 c CA 1.533 57.777 56.329 -0.142 0.000 1.757 158 c CB -1.055 41.468 42.510 0.021 0.000 1.962 158 c HN 0.624 nan 8.230 nan 0.000 0.499 159 S N 0.387 115.950 115.700 -0.229 0.000 2.634 159 S HA 0.135 4.811 4.470 0.343 0.000 0.221 159 S C 0.555 175.086 174.600 -0.116 0.000 0.952 159 S CA 0.425 58.503 58.200 -0.204 0.000 0.930 159 S CB -0.577 62.244 63.200 -0.631 0.000 0.780 159 S HN 0.760 nan 8.310 nan 0.000 0.498 160 S N 1.604 117.259 115.700 -0.075 0.000 2.614 160 S HA 0.314 4.990 4.470 0.343 0.000 0.265 160 S C 1.415 176.067 174.600 0.086 0.000 1.303 160 S CA -0.042 58.156 58.200 -0.003 0.000 1.000 160 S CB 1.085 64.284 63.200 -0.003 0.000 0.935 160 S HN 0.534 nan 8.310 nan 0.000 0.551 161 S N 1.026 116.763 115.700 0.062 0.000 2.383 161 S HA -0.171 4.505 4.470 0.343 0.000 0.229 161 S C 1.871 176.494 174.600 0.038 0.000 1.030 161 S CA 1.258 59.488 58.200 0.049 0.000 1.002 161 S CB -1.332 61.883 63.200 0.025 0.000 0.829 161 S HN 1.187 nan 8.310 nan 0.000 0.467 162 S N -0.551 115.186 115.700 0.061 0.000 2.527 162 S HA 0.192 4.868 4.470 0.343 0.000 0.222 162 S C 0.926 175.418 174.600 -0.180 0.000 0.985 162 S CA -0.357 57.816 58.200 -0.045 0.000 0.921 162 S CB -0.485 62.684 63.200 -0.051 0.000 0.772 162 S HN 0.589 nan 8.310 nan 0.000 0.529 163 Y N -0.344 119.902 120.300 -0.090 0.000 3.115 163 Y HA 0.410 5.165 4.550 0.342 0.000 0.252 163 Y C 1.484 177.276 175.900 -0.179 0.000 0.907 163 Y CA -0.202 57.818 58.100 -0.133 0.000 1.261 163 Y CB -0.526 37.927 38.460 -0.012 0.000 1.128 163 Y HN 0.178 nan 8.280 nan 0.000 0.541 164 W N 0.162 121.582 121.300 0.200 0.000 3.177 164 W HA 0.352 5.219 4.660 0.344 0.000 0.309 164 W C 1.225 177.791 176.519 0.079 0.000 1.224 164 W CA 0.682 58.104 57.345 0.129 0.000 1.718 164 W CB -0.022 29.533 29.460 0.158 0.000 1.078 164 W HN 0.660 nan 8.180 nan 0.000 0.618 165 G N 1.396 110.344 108.800 0.247 0.000 2.582 165 G HA2 -0.474 3.692 3.960 0.343 0.000 0.288 165 G HA3 -0.474 3.692 3.960 0.343 0.000 0.288 165 G C 1.183 176.163 174.900 0.133 0.000 1.247 165 G CA 1.242 46.426 45.100 0.140 0.000 0.972 165 G HN 0.437 nan 8.290 nan 0.000 0.557 166 S N -1.345 114.419 115.700 0.108 0.000 2.500 166 S HA -0.035 4.641 4.470 0.343 0.000 0.239 166 S C 2.095 176.763 174.600 0.114 0.000 0.989 166 S CA 2.335 60.594 58.200 0.097 0.000 0.951 166 S CB -0.411 62.829 63.200 0.068 0.000 0.759 166 S HN 0.959 nan 8.310 nan 0.000 0.523 167 T N 1.472 116.121 114.554 0.158 0.000 2.821 167 T HA 0.074 4.630 4.350 0.343 0.000 0.267 167 T C 0.786 175.561 174.700 0.124 0.000 1.046 167 T CA 0.992 63.171 62.100 0.132 0.000 1.139 167 T CB -0.291 68.716 68.868 0.232 0.000 0.871 167 T HN 0.391 nan 8.240 nan 0.000 0.454 168 V N 2.587 122.599 119.914 0.164 0.000 2.583 168 V HA 0.353 4.679 4.120 0.343 0.000 0.287 168 V C -0.397 175.827 176.094 0.217 0.000 1.051 168 V CA -0.443 61.936 62.300 0.132 0.000 1.010 168 V CB 0.822 32.702 31.823 0.093 0.000 0.988 168 V HN 0.102 nan 8.190 nan 0.000 0.478 169 K N 4.301 124.811 120.400 0.184 0.000 2.306 169 K HA 0.362 4.888 4.320 0.343 0.000 0.236 169 K C 0.446 177.098 176.600 0.087 0.000 1.013 169 K CA -0.787 55.594 56.287 0.156 0.000 0.857 169 K CB 1.108 33.619 32.500 0.019 0.000 1.214 169 K HN 0.631 nan 8.250 nan 0.000 0.449 170 N N 0.428 119.022 118.700 -0.177 0.000 2.512 170 N HA -0.121 4.825 4.740 0.343 0.000 0.183 170 N C 0.946 176.363 175.510 -0.154 0.000 1.073 170 N CA 0.957 53.803 53.050 -0.340 0.000 0.911 170 N CB 0.122 38.290 38.487 -0.532 0.000 0.964 170 N HN 0.536 nan 8.380 nan 0.000 0.447 171 S N -1.181 114.452 115.700 -0.112 0.000 2.607 171 S HA 0.136 4.812 4.470 0.343 0.000 0.224 171 S C 0.478 175.089 174.600 0.019 0.000 0.969 171 S CA -0.036 58.119 58.200 -0.075 0.000 0.927 171 S CB -0.293 62.826 63.200 -0.136 0.000 0.772 171 S HN 0.154 nan 8.310 nan 0.000 0.533 172 M N 0.914 120.525 119.600 0.018 0.000 2.644 172 M HA 0.545 5.231 4.480 0.343 0.000 0.304 172 M C -1.338 174.994 176.300 0.054 0.000 1.215 172 M CA -0.819 54.501 55.300 0.032 0.000 0.871 172 M CB 2.527 35.119 32.600 -0.012 0.000 1.740 172 M HN -0.166 nan 8.290 nan 0.000 0.464 173 V N 0.858 120.819 119.914 0.079 0.000 2.459 173 V HA 0.424 4.750 4.120 0.343 0.000 0.295 173 V C -0.655 175.530 176.094 0.153 0.000 1.029 173 V CA -0.776 61.577 62.300 0.089 0.000 0.874 173 V CB 1.552 33.395 31.823 0.034 0.000 0.985 173 V HN 0.967 nan 8.190 nan 0.000 0.438 174 c N 3.760 122.424 118.600 0.107 0.000 2.366 174 c HA 0.955 5.731 4.570 0.343 0.000 0.345 174 c C 0.525 174.705 174.090 0.151 0.000 1.209 174 c CA -0.535 55.882 56.329 0.147 0.000 2.050 174 c CB 0.514 43.101 42.510 0.129 0.000 2.359 174 c HN 1.060 nan 8.230 nan 0.000 0.527 175 A N 1.925 124.895 122.820 0.250 0.000 2.520 175 A HA 0.900 5.426 4.320 0.343 0.000 0.298 175 A C 0.122 177.794 177.584 0.147 0.000 1.051 175 A CA 0.484 52.595 52.037 0.124 0.000 0.690 175 A CB 0.888 19.872 19.000 -0.027 0.000 1.281 175 A HN 2.454 nan 8.150 nan 0.000 0.402 176 G N 0.978 109.812 108.800 0.056 0.000 2.603 176 G HA2 0.402 4.568 3.960 0.343 0.000 0.245 176 G HA3 0.402 4.568 3.960 0.343 0.000 0.245 176 G C 1.479 176.442 174.900 0.105 0.000 1.195 176 G CA 1.512 46.648 45.100 0.061 0.000 0.953 176 G HN 2.883 nan 8.290 nan 0.000 0.566 177 G N -0.190 108.675 108.800 0.108 0.000 2.136 177 G HA2 -0.019 4.147 3.960 0.343 0.000 0.242 177 G HA3 -0.019 4.147 3.960 0.343 0.000 0.242 177 G C 0.780 175.702 174.900 0.037 0.000 0.989 177 G CA 1.503 46.656 45.100 0.087 0.000 0.682 177 G HN 2.201 nan 8.290 nan 0.000 0.522 178 D N -0.210 120.213 120.400 0.040 0.000 2.340 178 D HA 0.333 5.179 4.640 0.343 0.000 0.220 178 D C 1.855 178.161 176.300 0.009 0.000 1.039 178 D CA 0.821 54.838 54.000 0.027 0.000 0.866 178 D CB -0.577 40.250 40.800 0.044 0.000 0.913 178 D HN 1.577 nan 8.370 nan 0.000 0.523 179 G N -0.567 108.235 108.800 0.004 0.000 2.179 179 G HA2 -0.295 3.871 3.960 0.343 0.000 0.260 179 G HA3 -0.295 3.871 3.960 0.343 0.000 0.260 179 G C 0.839 175.745 174.900 0.011 0.000 0.977 179 G CA 0.448 45.545 45.100 -0.005 0.000 0.641 179 G HN 0.383 nan 8.290 nan 0.000 0.533 180 V N 0.662 120.591 119.914 0.025 0.000 3.058 180 V HA 0.348 4.674 4.120 0.343 0.000 0.233 180 V C 1.222 177.342 176.094 0.043 0.000 1.255 180 V CA 1.486 63.806 62.300 0.033 0.000 1.267 180 V CB 0.245 32.090 31.823 0.037 0.000 1.049 180 V HN 0.708 nan 8.190 nan 0.000 0.486 181 R N 1.135 121.665 120.500 0.051 0.000 2.740 181 R HA 0.784 5.330 4.340 0.343 0.000 0.282 181 R C -1.040 175.296 176.300 0.060 0.000 0.969 181 R CA 0.077 56.213 56.100 0.059 0.000 0.918 181 R CB 2.230 32.574 30.300 0.073 0.000 1.175 181 R HN 0.354 nan 8.270 nan 0.000 0.464 182 S N -0.073 115.666 115.700 0.065 0.000 2.627 182 S HA 0.439 5.115 4.470 0.343 0.000 0.268 182 S C -0.234 174.406 174.600 0.067 0.000 1.130 182 S CA -0.650 57.592 58.200 0.070 0.000 0.819 182 S CB 0.630 63.868 63.200 0.062 0.000 1.100 182 S HN 0.952 nan 8.310 nan 0.000 0.465 183 G N -0.473 108.361 108.800 0.057 0.000 2.614 183 G HA2 0.484 4.650 3.960 0.343 0.000 0.239 183 G HA3 0.484 4.650 3.960 0.343 0.000 0.239 183 G C 0.025 174.951 174.900 0.042 0.000 1.240 183 G CA 0.194 45.313 45.100 0.032 0.000 0.842 183 G HN 1.150 nan 8.290 nan 0.000 0.584 184 c N -0.484 118.152 118.600 0.060 0.000 3.335 184 c HA 0.548 5.324 4.570 0.343 0.000 0.356 184 c C -0.531 173.621 174.090 0.103 0.000 1.570 184 c CA -0.686 55.689 56.329 0.077 0.000 1.271 184 c CB 1.139 43.695 42.510 0.077 0.000 1.873 184 c HN 0.795 nan 8.230 nan 0.000 0.439 185 Q N 0.572 120.441 119.800 0.115 0.000 2.300 185 Q HA 0.432 4.978 4.340 0.343 0.000 0.280 185 Q C 0.902 177.014 176.000 0.187 0.000 1.033 185 Q CA 1.967 57.857 55.803 0.145 0.000 0.903 185 Q CB 0.341 29.160 28.738 0.134 0.000 1.195 185 Q HN 1.408 nan 8.270 nan 0.000 0.386 186 G N 2.484 111.422 108.800 0.229 0.000 2.195 186 G HA2 -0.216 3.950 3.960 0.343 0.000 0.224 186 G HA3 -0.216 3.950 3.960 0.343 0.000 0.224 186 G C 0.413 175.546 174.900 0.388 0.000 0.990 186 G CA 0.130 45.431 45.100 0.335 0.000 0.639 186 G HN 0.633 nan 8.290 nan 0.000 0.514 187 D N 0.891 121.435 120.400 0.241 0.000 2.333 187 D HA 0.165 5.011 4.640 0.343 0.000 0.208 187 D C 1.439 177.822 176.300 0.138 0.000 0.984 187 D CA 0.720 54.834 54.000 0.189 0.000 0.873 187 D CB 0.062 40.928 40.800 0.110 0.000 0.935 187 D HN 0.359 nan 8.370 nan 0.000 0.521 188 S N -0.425 115.353 115.700 0.130 0.000 2.561 188 S HA 0.248 4.924 4.470 0.343 0.000 0.294 188 S C 1.589 176.185 174.600 -0.006 0.000 1.294 188 S CA 0.912 59.161 58.200 0.082 0.000 1.055 188 S CB 0.813 64.130 63.200 0.194 0.000 0.819 188 S HN 0.489 nan 8.310 nan 0.000 0.503 189 G N 1.905 110.668 108.800 -0.061 0.000 2.253 189 G HA2 -0.201 3.965 3.960 0.343 0.000 0.251 189 G HA3 -0.201 3.965 3.960 0.343 0.000 0.251 189 G C 0.428 175.323 174.900 -0.009 0.000 0.998 189 G CA 0.086 45.132 45.100 -0.089 0.000 0.621 189 G HN 1.135 nan 8.290 nan 0.000 0.524 190 G N 0.695 109.520 108.800 0.042 0.000 2.588 190 G HA2 0.667 4.833 3.960 0.343 0.000 0.281 190 G HA3 0.667 4.833 3.960 0.343 0.000 0.281 190 G C -2.122 172.781 174.900 0.005 0.000 1.236 190 G CA -0.413 44.719 45.100 0.052 0.000 0.969 190 G HN 0.346 nan 8.290 nan 0.000 0.504 191 P HA 0.258 nan 4.420 nan 0.000 0.282 191 P C -0.997 176.068 177.300 -0.393 0.000 1.249 191 P CA -0.562 62.352 63.100 -0.310 0.000 0.806 191 P CB 1.916 33.241 31.700 -0.624 0.000 0.984 192 L N 4.394 125.367 121.223 -0.417 0.000 2.262 192 L HA 0.305 4.851 4.340 0.343 0.000 0.288 192 L C 0.022 176.650 176.870 -0.404 0.000 1.035 192 L CA -0.358 54.153 54.840 -0.549 0.000 0.820 192 L CB -0.279 41.186 42.059 -0.990 0.000 1.204 192 L HN 0.346 nan 8.230 nan 0.000 0.424 193 H N 4.462 123.440 119.070 -0.154 0.000 2.552 193 H HA 0.365 5.123 4.556 0.336 0.000 0.311 193 H C -0.755 174.714 175.328 0.235 0.000 1.071 193 H CA -0.574 55.519 56.048 0.074 0.000 1.307 193 H CB 0.916 30.653 29.762 -0.041 0.000 1.416 193 H HN 0.560 nan 8.280 nan 0.000 0.464 194 c N 4.104 122.894 118.600 0.316 0.000 2.455 194 c HA 0.202 4.978 4.570 0.343 0.000 0.320 194 c C 0.340 174.400 174.090 -0.050 0.000 1.226 194 c CA -0.960 55.405 56.329 0.060 0.000 1.569 194 c CB 1.278 43.590 42.510 -0.330 0.000 2.200 194 c HN 0.648 nan 8.230 nan 0.000 0.491 195 L N 4.331 125.390 121.223 -0.274 0.000 2.283 195 L HA 0.635 5.181 4.340 0.343 0.000 0.287 195 L C -0.552 176.178 176.870 -0.234 0.000 1.073 195 L CA 0.582 55.121 54.840 -0.501 0.000 0.822 195 L CB 0.266 41.962 42.059 -0.605 0.000 1.186 195 L HN 0.569 nan 8.230 nan 0.000 0.436 196 V N 5.267 125.091 119.914 -0.149 0.000 2.525 196 V HA 0.394 4.720 4.120 0.343 0.000 0.299 196 V C 0.012 176.085 176.094 -0.035 0.000 1.034 196 V CA -1.047 61.213 62.300 -0.066 0.000 0.863 196 V CB 1.547 33.369 31.823 -0.002 0.000 0.999 196 V HN 0.778 nan 8.190 nan 0.000 0.423 197 N N 3.867 122.547 118.700 -0.034 0.000 2.708 197 N HA -0.243 4.703 4.740 0.343 0.000 0.251 197 N C 1.200 176.696 175.510 -0.024 0.000 1.017 197 N CA 1.498 54.536 53.050 -0.021 0.000 0.742 197 N CB -0.802 37.682 38.487 -0.004 0.000 0.943 197 N HN 1.614 nan 8.380 nan 0.000 0.539 198 G N -1.061 107.710 108.800 -0.049 0.000 2.175 198 G HA2 -0.322 3.844 3.960 0.343 0.000 0.244 198 G HA3 -0.322 3.844 3.960 0.343 0.000 0.244 198 G C -0.237 174.638 174.900 -0.043 0.000 0.982 198 G CA 0.519 45.593 45.100 -0.044 0.000 0.641 198 G HN 0.579 nan 8.290 nan 0.000 0.527 199 Q N -0.263 119.508 119.800 -0.047 0.000 2.321 199 Q HA 0.552 5.098 4.340 0.343 0.000 0.270 199 Q C -0.852 175.147 176.000 -0.002 0.000 1.032 199 Q CA -0.913 54.901 55.803 0.018 0.000 0.784 199 Q CB 1.254 30.021 28.738 0.049 0.000 1.264 199 Q HN 0.261 nan 8.270 nan 0.000 0.448 200 Y N 0.937 121.324 120.300 0.145 0.000 2.511 200 Y HA 0.326 5.084 4.550 0.348 0.000 0.332 200 Y C 0.469 176.505 175.900 0.227 0.000 1.177 200 Y CA 0.441 58.677 58.100 0.227 0.000 1.422 200 Y CB 0.997 39.656 38.460 0.332 0.000 1.271 200 Y HN 0.594 nan 8.280 nan 0.000 0.550 201 A N 2.205 125.267 122.820 0.402 0.000 2.469 201 A HA 0.717 5.243 4.320 0.343 0.000 0.299 201 A C -1.439 176.353 177.584 0.347 0.000 1.098 201 A CA -0.829 51.399 52.037 0.318 0.000 0.737 201 A CB 1.116 20.245 19.000 0.214 0.000 1.312 201 A HN 0.446 nan 8.150 nan 0.000 0.414 202 V N 3.284 123.299 119.914 0.168 0.000 2.322 202 V HA 0.164 4.490 4.120 0.343 0.000 0.258 202 V C 0.798 176.889 176.094 -0.006 0.000 1.074 202 V CA 0.018 62.351 62.300 0.054 0.000 0.909 202 V CB -0.477 31.346 31.823 0.001 0.000 1.090 202 V HN 0.998 nan 8.190 nan 0.000 0.486 203 H N 3.065 122.091 119.070 -0.074 0.000 2.544 203 H HA 0.235 4.995 4.556 0.341 0.000 0.269 203 H C 1.117 176.385 175.328 -0.100 0.000 0.970 203 H CA 0.689 56.692 56.048 -0.074 0.000 1.219 203 H CB 1.260 30.966 29.762 -0.094 0.000 1.421 203 H HN 0.671 nan 8.280 nan 0.000 0.555 204 G N 0.539 109.301 108.800 -0.064 0.000 2.620 204 G HA2 0.445 4.611 3.960 0.343 0.000 0.301 204 G HA3 0.445 4.611 3.960 0.343 0.000 0.301 204 G C -1.319 173.600 174.900 0.031 0.000 1.347 204 G CA -0.329 44.733 45.100 -0.063 0.000 0.971 204 G HN -0.020 nan 8.290 nan 0.000 0.488 205 V N 1.541 121.533 119.914 0.131 0.000 2.357 205 V HA 0.336 4.662 4.120 0.343 0.000 0.284 205 V C 0.426 176.615 176.094 0.158 0.000 1.018 205 V CA -0.664 61.692 62.300 0.092 0.000 0.841 205 V CB 1.436 33.244 31.823 -0.025 0.000 0.991 205 V HN 0.823 nan 8.190 nan 0.000 0.437 206 T N 3.543 118.197 114.554 0.168 0.000 2.831 206 T HA 0.051 4.607 4.350 0.343 0.000 0.291 206 T C 1.040 175.669 174.700 -0.118 0.000 0.981 206 T CA 0.741 62.783 62.100 -0.097 0.000 1.174 206 T CB 0.979 69.808 68.868 -0.064 0.000 0.929 206 T HN 0.806 nan 8.240 nan 0.000 0.532 207 S N 2.551 118.102 115.700 -0.248 0.000 2.811 207 S HA 0.465 5.141 4.470 0.343 0.000 0.237 207 S C -0.058 174.584 174.600 0.070 0.000 1.038 207 S CA -0.347 57.849 58.200 -0.007 0.000 0.881 207 S CB 0.160 63.353 63.200 -0.011 0.000 0.815 207 S HN 0.702 nan 8.310 nan 0.000 0.582 208 F N 0.840 120.643 119.950 -0.245 0.000 2.713 208 F HA 0.766 5.498 4.527 0.341 0.000 0.311 208 F C -0.967 174.736 175.800 -0.161 0.000 1.141 208 F CA -1.220 56.659 58.000 -0.203 0.000 0.939 208 F CB 1.349 40.221 39.000 -0.212 0.000 1.325 208 F HN 0.078 nan 8.300 nan 0.000 0.453 209 V N -1.311 118.767 119.914 0.274 0.000 3.155 209 V HA 0.752 5.078 4.120 0.343 0.000 0.313 209 V C -0.037 176.403 176.094 0.576 0.000 1.162 209 V CA -0.783 61.730 62.300 0.354 0.000 1.048 209 V CB 1.022 32.950 31.823 0.175 0.000 1.092 209 V HN 1.173 nan 8.190 nan 0.000 0.447 210 S N -0.068 115.962 115.700 0.550 0.000 2.568 210 S HA 0.201 4.877 4.470 0.343 0.000 0.282 210 S C 1.181 175.894 174.600 0.188 0.000 1.338 210 S CA 0.067 58.470 58.200 0.339 0.000 1.045 210 S CB 0.318 63.532 63.200 0.025 0.000 0.873 210 S HN 0.786 nan 8.310 nan 0.000 0.516 211 R N 2.780 123.361 120.500 0.135 0.000 2.237 211 R HA 0.027 4.573 4.340 0.343 0.000 0.219 211 R C 1.876 178.201 176.300 0.041 0.000 1.080 211 R CA 0.703 56.846 56.100 0.072 0.000 0.995 211 R CB -0.249 30.079 30.300 0.046 0.000 0.875 211 R HN 0.635 nan 8.270 nan 0.000 0.462 212 L N -0.310 120.926 121.223 0.022 0.000 2.240 212 L HA 0.047 4.593 4.340 0.343 0.000 0.211 212 L C 0.667 177.541 176.870 0.007 0.000 1.106 212 L CA 0.776 55.614 54.840 -0.002 0.000 0.793 212 L CB 0.155 42.190 42.059 -0.039 0.000 0.927 212 L HN 0.319 nan 8.230 nan 0.000 0.446 213 G N -3.747 105.068 108.800 0.026 0.000 2.328 213 G HA2 0.065 4.231 3.960 0.343 0.000 0.299 213 G HA3 0.065 4.231 3.960 0.343 0.000 0.299 213 G C -0.176 174.756 174.900 0.053 0.000 1.435 213 G CA -0.276 44.844 45.100 0.033 0.000 0.865 213 G HN -0.081 nan 8.290 nan 0.000 0.601 214 c N 0.106 118.739 118.600 0.056 0.000 2.508 214 c HA 0.101 4.877 4.570 0.343 0.000 0.280 214 c C 1.500 175.624 174.090 0.057 0.000 1.262 214 c CA 0.985 57.354 56.329 0.067 0.000 1.706 214 c CB -0.785 41.762 42.510 0.062 0.000 2.078 214 c HN 0.779 nan 8.230 nan 0.000 0.480 215 N N 1.270 119.994 118.700 0.039 0.000 2.918 215 N HA 0.246 5.192 4.740 0.343 0.000 0.247 215 N C -1.219 174.293 175.510 0.004 0.000 1.117 215 N CA 0.286 53.353 53.050 0.028 0.000 1.005 215 N CB 0.422 38.927 38.487 0.030 0.000 1.297 215 N HN 0.243 nan 8.380 nan 0.000 0.513 216 V N 1.488 121.394 119.914 -0.014 0.000 2.409 216 V HA 0.233 4.559 4.120 0.343 0.000 0.291 216 V C 0.338 176.377 176.094 -0.091 0.000 1.020 216 V CA -0.700 61.564 62.300 -0.060 0.000 0.848 216 V CB 1.563 33.333 31.823 -0.088 0.000 0.990 216 V HN 0.485 nan 8.190 nan 0.000 0.430 217 T N 6.036 120.531 114.554 -0.098 0.000 2.866 217 T HA 0.132 4.688 4.350 0.343 0.000 0.293 217 T C 1.000 175.556 174.700 -0.239 0.000 1.005 217 T CA 0.307 62.331 62.100 -0.126 0.000 1.162 217 T CB -0.142 68.662 68.868 -0.107 0.000 0.968 217 T HN 0.789 nan 8.240 nan 0.000 0.530 218 R N 0.140 120.463 120.500 -0.296 0.000 3.989 218 R HA -0.129 4.417 4.340 0.343 0.000 0.377 218 R C -0.362 175.644 176.300 -0.491 0.000 1.158 218 R CA 0.797 56.529 56.100 -0.615 0.000 1.035 218 R CB -0.893 28.847 30.300 -0.933 0.000 1.557 218 R HN 0.423 nan 8.270 nan 0.000 0.551 219 K N 0.747 120.957 120.400 -0.317 0.000 2.602 219 K HA 0.264 4.791 4.320 0.343 0.000 0.201 219 K C -2.358 174.325 176.600 0.138 0.000 1.070 219 K CA -1.674 54.394 56.287 -0.365 0.000 1.026 219 K CB 1.330 33.508 32.500 -0.537 0.000 1.534 219 K HN 0.067 nan 8.250 nan 0.000 0.560 220 P HA -0.026 nan 4.420 nan 0.000 0.270 220 P C -0.128 177.386 177.300 0.357 0.000 1.227 220 P CA 0.008 63.301 63.100 0.321 0.000 0.788 220 P CB 0.413 32.310 31.700 0.327 0.000 0.926 221 T N 0.683 115.330 114.554 0.155 0.000 2.901 221 T HA 0.227 4.783 4.350 0.343 0.000 0.301 221 T C 0.267 174.738 174.700 -0.381 0.000 1.012 221 T CA -0.147 61.874 62.100 -0.132 0.000 1.135 221 T CB 0.108 68.859 68.868 -0.194 0.000 0.936 221 T HN 0.090 nan 8.240 nan 0.000 0.539 222 V N 4.119 123.520 119.914 -0.855 0.000 2.483 222 V HA 0.599 4.925 4.120 0.343 0.000 0.295 222 V C -0.665 174.795 176.094 -1.056 0.000 1.035 222 V CA -0.777 60.934 62.300 -0.983 0.000 0.896 222 V CB 0.985 31.739 31.823 -1.782 0.000 0.986 222 V HN 0.719 nan 8.190 nan 0.000 0.447 223 F N 0.401 120.136 119.950 -0.358 0.000 2.551 223 F HA 0.484 5.209 4.527 0.330 0.000 0.316 223 F C 0.716 176.419 175.800 -0.162 0.000 1.089 223 F CA -0.817 57.055 58.000 -0.214 0.000 0.915 223 F CB 1.647 40.563 39.000 -0.141 0.000 1.186 223 F HN 0.335 nan 8.300 nan 0.000 0.456 224 T N 2.015 116.588 114.554 0.031 0.000 2.902 224 T HA 0.061 4.617 4.350 0.343 0.000 0.301 224 T C 0.321 175.073 174.700 0.086 0.000 1.012 224 T CA -0.187 61.918 62.100 0.008 0.000 1.151 224 T CB 0.085 68.871 68.868 -0.137 0.000 0.946 224 T HN 0.481 nan 8.240 nan 0.000 0.542 225 R N 3.595 124.177 120.500 0.136 0.000 2.291 225 R HA 0.195 4.741 4.340 0.343 0.000 0.333 225 R C 1.075 177.501 176.300 0.210 0.000 1.082 225 R CA -0.281 55.901 56.100 0.136 0.000 0.948 225 R CB -0.075 30.279 30.300 0.090 0.000 1.009 225 R HN 0.534 nan 8.270 nan 0.000 0.460 226 V N 3.084 123.073 119.914 0.125 0.000 2.332 226 V HA -0.309 4.017 4.120 0.343 0.000 0.248 226 V C 2.213 178.384 176.094 0.128 0.000 1.055 226 V CA 2.354 64.732 62.300 0.130 0.000 1.038 226 V CB -0.528 31.306 31.823 0.019 0.000 0.651 226 V HN 0.959 nan 8.190 nan 0.000 0.450 227 S N 0.952 116.665 115.700 0.022 0.000 2.469 227 S HA -0.084 4.592 4.470 0.343 0.000 0.238 227 S C 1.874 176.458 174.600 -0.025 0.000 0.998 227 S CA 1.180 59.368 58.200 -0.020 0.000 0.957 227 S CB -0.422 62.745 63.200 -0.056 0.000 0.764 227 S HN 0.602 nan 8.310 nan 0.000 0.514 228 A N -0.258 122.534 122.820 -0.046 0.000 2.167 228 A HA 0.280 4.806 4.320 0.343 0.000 0.214 228 A C 1.201 178.510 177.584 -0.459 0.000 1.151 228 A CA 0.446 52.327 52.037 -0.261 0.000 0.735 228 A CB -0.488 18.281 19.000 -0.385 0.000 0.802 228 A HN 0.665 nan 8.150 nan 0.000 0.467 229 Y N -1.288 119.047 120.300 0.060 0.000 2.588 229 Y HA 0.242 5.003 4.550 0.352 0.000 0.247 229 Y C 1.574 177.593 175.900 0.199 0.000 1.157 229 Y CA -0.961 57.238 58.100 0.166 0.000 1.215 229 Y CB 0.326 38.892 38.460 0.176 0.000 1.245 229 Y HN 0.109 nan 8.280 nan 0.000 0.534 230 I N -0.321 120.352 120.570 0.172 0.000 2.118 230 I HA -0.319 4.057 4.170 0.343 0.000 0.241 230 I C 2.126 178.293 176.117 0.083 0.000 1.070 230 I CA 1.554 62.915 61.300 0.101 0.000 1.327 230 I CB -1.335 36.684 38.000 0.031 0.000 1.034 230 I HN 0.123 nan 8.210 nan 0.000 0.405 231 S N -0.158 115.589 115.700 0.078 0.000 2.356 231 S HA -0.250 4.426 4.470 0.343 0.000 0.223 231 S C 1.693 176.344 174.600 0.086 0.000 1.032 231 S CA 1.472 59.705 58.200 0.055 0.000 1.005 231 S CB -0.714 62.514 63.200 0.047 0.000 0.867 231 S HN 0.596 nan 8.310 nan 0.000 0.449 232 W N 2.388 123.707 121.300 0.032 0.000 2.302 232 W HA -0.212 4.648 4.660 0.334 0.000 0.320 232 W C 1.774 178.292 176.519 -0.002 0.000 1.241 232 W CA 1.439 58.818 57.345 0.056 0.000 1.264 232 W CB -0.689 28.914 29.460 0.238 0.000 1.154 232 W HN 0.203 nan 8.180 nan 0.000 0.483 233 I N 0.922 121.517 120.570 0.042 0.000 2.118 233 I HA -0.448 3.928 4.170 0.343 0.000 0.241 233 I C 2.224 178.109 176.117 -0.387 0.000 1.070 233 I CA 1.967 63.114 61.300 -0.256 0.000 1.327 233 I CB -0.862 37.128 38.000 -0.016 0.000 1.034 233 I HN 0.085 nan 8.210 nan 0.000 0.405 234 N N 0.810 119.375 118.700 -0.226 0.000 2.120 234 N HA -0.149 4.797 4.740 0.343 0.000 0.188 234 N C 1.589 176.936 175.510 -0.271 0.000 1.024 234 N CA 1.159 54.077 53.050 -0.221 0.000 0.852 234 N CB -0.610 37.806 38.487 -0.120 0.000 1.003 234 N HN 0.337 nan 8.380 nan 0.000 0.424 235 N N 0.513 119.052 118.700 -0.269 0.000 2.120 235 N HA -0.076 4.870 4.740 0.343 0.000 0.188 235 N C 1.845 177.135 175.510 -0.367 0.000 1.024 235 N CA 0.591 53.483 53.050 -0.262 0.000 0.852 235 N CB -0.486 37.876 38.487 -0.209 0.000 1.003 235 N HN 0.040 nan 8.380 nan 0.000 0.424 236 V N 1.564 121.121 119.914 -0.595 0.000 2.295 236 V HA -0.164 4.162 4.120 0.343 0.000 0.246 236 V C 2.265 177.999 176.094 -0.601 0.000 1.049 236 V CA 1.234 63.145 62.300 -0.647 0.000 1.024 236 V CB -0.421 30.810 31.823 -0.987 0.000 0.648 236 V HN 0.193 nan 8.190 nan 0.000 0.447 237 I N 0.638 120.757 120.570 -0.750 0.000 2.179 237 I HA -0.221 4.155 4.170 0.343 0.000 0.242 237 I C 2.657 178.591 176.117 -0.305 0.000 1.088 237 I CA 1.545 62.372 61.300 -0.789 0.000 1.357 237 I CB -0.626 36.902 38.000 -0.788 0.000 1.051 237 I HN 0.266 nan 8.210 nan 0.000 0.409 238 A N 0.340 123.015 122.820 -0.242 0.000 2.024 238 A HA -0.198 4.328 4.320 0.343 0.000 0.220 238 A C 2.279 179.817 177.584 -0.076 0.000 1.164 238 A CA 2.113 54.076 52.037 -0.123 0.000 0.643 238 A CB -0.632 18.297 19.000 -0.117 0.000 0.806 238 A HN 0.540 nan 8.150 nan 0.000 0.451 239 S N -1.488 114.154 115.700 -0.096 0.000 2.557 239 S HA 0.230 4.906 4.470 0.343 0.000 0.223 239 S C 0.364 174.973 174.600 0.015 0.000 0.969 239 S CA -0.607 57.566 58.200 -0.045 0.000 0.927 239 S CB -0.061 63.098 63.200 -0.069 0.000 0.806 239 S HN 0.450 nan 8.310 nan 0.000 0.489 240 N N 0.000 118.748 118.700 0.080 0.000 1.763 240 N HA 0.000 4.946 4.740 0.343 0.000 0.220 240 N CA 0.000 53.188 53.050 0.230 0.000 0.885 240 N CB 0.000 38.733 38.487 0.409 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667