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 3f3p_1_E DATA FIRST_RESID 2 DATA SEQUENCE QPFDSGHDDL VHDVVYDFYG RHVATCSSDQ HIKVFKLDKD TSNWELSDSW DATA SEQUENCE RAHDSSIVAI DWASPEYGRI IASASYDKTV KLWEEDPDQE ECSGRRWNKL DATA SEQUENCE CTLNDSKGSL YSVKFAPAHL GLKLACLGND GILRLYDALE PSDLRSWTLT DATA SEQUENCE SEXKVLSIPX XXXXQSDFCL SWCPSRFSPE KLAVSALEQA IIYQRGKDGK DATA SEQUENCE LHVAAKLPGH KSLIRSISWA PSIGRWYQLI ATGCKDGRIR IFKITEKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSN LQVELLSEHD DATA SEQUENCE DHNGEVWSVS WNLTGTILSS AGDDGKVRLW KATYSNEFKC XSVITAQQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.076 176.000 0.127 0.000 1.003 2 Q CA 0.000 55.860 55.803 0.096 0.000 1.022 2 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 3 P HA 0.290 nan 4.420 nan 0.000 0.268 3 P C -1.162 176.185 177.300 0.079 0.000 1.208 3 P CA -0.101 62.995 63.100 -0.006 0.000 0.777 3 P CB 0.162 31.815 31.700 -0.079 0.000 0.875 4 F N -1.505 118.417 119.950 -0.047 0.000 2.579 4 F HA 0.503 5.030 4.527 0.000 0.000 0.324 4 F C -0.423 175.338 175.800 -0.066 0.000 1.058 4 F CA -1.384 56.598 58.000 -0.030 0.000 0.944 4 F CB 1.185 40.185 39.000 0.000 0.000 1.245 4 F HN 0.121 nan 8.300 nan 0.000 0.477 5 D N 1.303 121.824 120.400 0.202 0.000 2.295 5 D HA 0.100 4.740 4.640 0.000 0.000 0.248 5 D C 1.073 177.489 176.300 0.195 0.000 1.154 5 D CA 0.371 54.422 54.000 0.085 0.000 0.857 5 D CB 1.885 42.745 40.800 0.100 0.000 1.117 5 D HN 0.789 nan 8.370 nan 0.000 0.468 6 S N 2.775 118.496 115.700 0.035 0.000 2.383 6 S HA -0.026 4.444 4.470 0.000 0.000 0.227 6 S C 1.619 176.383 174.600 0.275 0.000 1.026 6 S CA 1.071 59.398 58.200 0.212 0.000 0.981 6 S CB -0.123 63.170 63.200 0.155 0.000 0.818 6 S HN 0.842 nan 8.310 nan 0.000 0.472 7 G N 0.498 109.360 108.800 0.104 0.000 2.157 7 G HA2 -0.181 3.779 3.960 0.000 0.000 0.239 7 G HA3 -0.181 3.779 3.960 0.000 0.000 0.239 7 G C -0.048 174.767 174.900 -0.142 0.000 0.982 7 G CA 0.152 45.247 45.100 -0.009 0.000 0.650 7 G HN 0.673 nan 8.290 nan 0.000 0.527 8 H N 0.469 119.508 119.070 -0.052 0.000 2.511 8 H HA 0.276 4.832 4.556 0.000 0.000 0.346 8 H C 0.739 175.995 175.328 -0.119 0.000 1.128 8 H CA 0.279 56.260 56.048 -0.112 0.000 1.342 8 H CB 1.388 31.080 29.762 -0.117 0.000 1.470 8 H HN 0.148 nan 8.280 nan 0.000 0.546 9 D N 0.544 120.936 120.400 -0.013 0.000 2.201 9 D HA -0.074 4.566 4.640 0.000 0.000 0.209 9 D C 0.837 177.112 176.300 -0.042 0.000 0.961 9 D CA 0.876 54.848 54.000 -0.046 0.000 0.861 9 D CB 0.653 41.409 40.800 -0.073 0.000 0.997 9 D HN 0.553 nan 8.370 nan 0.000 0.486 10 D N 0.073 120.447 120.400 -0.042 0.000 2.481 10 D HA 0.222 4.862 4.640 0.000 0.000 0.283 10 D C -0.073 176.135 176.300 -0.152 0.000 1.192 10 D CA -0.482 53.469 54.000 -0.081 0.000 1.100 10 D CB 1.012 41.772 40.800 -0.068 0.000 1.166 10 D HN -0.101 nan 8.370 nan 0.000 0.584 11 L N -0.418 120.661 121.223 -0.239 0.000 2.289 11 L HA 0.486 4.826 4.340 0.000 0.000 0.285 11 L C -0.219 176.285 176.870 -0.610 0.000 1.049 11 L CA -0.952 53.663 54.840 -0.375 0.000 0.804 11 L CB 1.398 43.237 42.059 -0.367 0.000 1.195 11 L HN -0.114 nan 8.230 nan 0.000 0.428 12 V N 3.978 123.567 119.914 -0.542 0.000 2.470 12 V HA 0.081 4.201 4.120 0.000 0.000 0.276 12 V C 0.948 176.709 176.094 -0.555 0.000 1.040 12 V CA 0.053 62.007 62.300 -0.578 0.000 1.008 12 V CB 0.121 31.684 31.823 -0.433 0.000 0.990 12 V HN 0.792 nan 8.190 nan 0.000 0.477 13 H N 1.977 120.871 119.070 -0.294 0.000 2.361 13 H HA 0.232 4.788 4.556 0.000 0.000 0.308 13 H C 0.153 175.373 175.328 -0.179 0.000 1.053 13 H CA 0.617 56.527 56.048 -0.231 0.000 1.377 13 H CB 0.678 30.290 29.762 -0.251 0.000 1.434 13 H HN 0.621 nan 8.280 nan 0.000 0.548 14 D N -0.393 119.974 120.400 -0.055 0.000 2.547 14 D HA 0.428 5.068 4.640 0.000 0.000 0.231 14 D C -1.162 175.081 176.300 -0.096 0.000 1.099 14 D CA -0.586 53.380 54.000 -0.058 0.000 0.901 14 D CB 2.922 43.706 40.800 -0.026 0.000 1.478 14 D HN -0.211 nan 8.370 nan 0.000 0.471 15 V N 1.828 121.693 119.914 -0.083 0.000 2.668 15 V HA 0.546 4.666 4.120 0.000 0.000 0.304 15 V C -0.688 175.359 176.094 -0.077 0.000 1.071 15 V CA -0.695 61.535 62.300 -0.117 0.000 0.894 15 V CB 1.869 33.566 31.823 -0.210 0.000 1.008 15 V HN 0.427 nan 8.190 nan 0.000 0.425 16 V N 4.438 124.358 119.914 0.009 0.000 2.789 16 V HA 0.541 4.661 4.120 0.000 0.000 0.311 16 V C -1.231 175.040 176.094 0.295 0.000 1.073 16 V CA -0.865 61.535 62.300 0.167 0.000 0.921 16 V CB 2.436 34.448 31.823 0.315 0.000 1.009 16 V HN 0.721 nan 8.190 nan 0.000 0.426 17 Y N 2.870 123.363 120.300 0.322 0.000 2.320 17 Y HA 0.378 4.928 4.550 0.000 0.000 0.324 17 Y C 0.772 176.591 175.900 -0.136 0.000 1.190 17 Y CA -0.840 57.365 58.100 0.176 0.000 1.215 17 Y CB 0.839 39.374 38.460 0.125 0.000 1.221 17 Y HN 0.874 nan 8.280 nan 0.000 0.486 18 D N 0.766 120.955 120.400 -0.353 0.000 2.376 18 D HA -0.099 4.541 4.640 0.000 0.000 0.268 18 D C 1.111 177.323 176.300 -0.145 0.000 1.252 18 D CA -0.079 53.386 54.000 -0.893 0.000 1.041 18 D CB -0.120 40.004 40.800 -1.127 0.000 1.109 18 D HN 0.438 nan 8.370 nan 0.000 0.552 19 F N -0.596 119.235 119.950 -0.199 0.000 2.113 19 F HA -0.095 4.432 4.527 0.000 0.000 0.297 19 F C 1.591 177.211 175.800 -0.299 0.000 1.103 19 F CA 1.166 59.014 58.000 -0.253 0.000 1.248 19 F CB -0.290 38.429 39.000 -0.468 0.000 0.999 19 F HN 0.246 nan 8.300 nan 0.000 0.475 20 Y N 0.017 120.321 120.300 0.006 0.000 2.490 20 Y HA 0.327 4.877 4.550 0.000 0.000 0.281 20 Y C 1.918 177.779 175.900 -0.065 0.000 1.174 20 Y CA 0.112 58.175 58.100 -0.060 0.000 1.295 20 Y CB -0.543 37.961 38.460 0.074 0.000 1.062 20 Y HN 0.184 nan 8.280 nan 0.000 0.522 21 G N 0.477 109.324 108.800 0.079 0.000 2.155 21 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 21 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 21 G C 1.340 176.393 174.900 0.254 0.000 0.983 21 G CA 0.367 45.471 45.100 0.007 0.000 0.676 21 G HN 0.342 nan 8.290 nan 0.000 0.528 22 R N -0.267 120.436 120.500 0.339 0.000 2.312 22 R HA 0.179 4.519 4.340 0.000 0.000 0.205 22 R C 0.460 177.013 176.300 0.422 0.000 0.904 22 R CA 0.332 56.611 56.100 0.297 0.000 1.052 22 R CB 0.272 30.727 30.300 0.258 0.000 1.014 22 R HN 0.669 nan 8.270 nan 0.000 0.503 23 H N -0.773 118.574 119.070 0.461 0.000 2.865 23 H HA 0.469 5.025 4.556 0.000 0.000 0.372 23 H C -0.957 174.736 175.328 0.608 0.000 1.173 23 H CA -0.910 55.473 56.048 0.558 0.000 1.147 23 H CB 2.839 32.767 29.762 0.276 0.000 1.805 23 H HN -0.286 nan 8.280 nan 0.000 0.553 24 V N 0.819 121.186 119.914 0.756 0.000 2.808 24 V HA 0.514 4.634 4.120 0.000 0.000 0.308 24 V C -0.518 175.955 176.094 0.632 0.000 1.099 24 V CA -0.895 61.706 62.300 0.500 0.000 0.920 24 V CB 1.750 33.537 31.823 -0.060 0.000 1.014 24 V HN 0.900 nan 8.190 nan 0.000 0.425 25 A N 2.469 125.609 122.820 0.533 0.000 2.304 25 A HA 0.900 5.220 4.320 0.000 0.000 0.323 25 A C -0.148 177.471 177.584 0.059 0.000 1.195 25 A CA -0.442 51.690 52.037 0.158 0.000 0.826 25 A CB 1.198 20.061 19.000 -0.229 0.000 1.184 25 A HN 0.774 nan 8.150 nan 0.000 0.496 26 T N 1.335 115.903 114.554 0.023 0.000 2.886 26 T HA 0.584 4.934 4.350 0.000 0.000 0.292 26 T C -0.560 174.100 174.700 -0.067 0.000 1.012 26 T CA -0.305 61.808 62.100 0.022 0.000 0.982 26 T CB 0.885 69.891 68.868 0.231 0.000 1.018 26 T HN 1.256 nan 8.240 nan 0.000 0.451 27 C N 0.956 120.152 119.300 -0.174 0.000 2.547 27 C HA 0.962 5.422 4.460 0.000 0.000 0.313 27 C C 0.080 174.853 174.990 -0.361 0.000 1.191 27 C CA -0.885 58.001 59.018 -0.221 0.000 1.474 27 C CB 0.750 28.381 27.740 -0.181 0.000 2.081 27 C HN 0.834 nan 8.230 nan 0.000 0.476 28 S N 1.213 116.683 115.700 -0.384 0.000 2.745 28 S HA 0.623 5.093 4.470 0.000 0.000 0.306 28 S C 0.796 175.321 174.600 -0.125 0.000 1.137 28 S CA -0.196 57.750 58.200 -0.424 0.000 0.900 28 S CB 1.859 64.629 63.200 -0.718 0.000 1.176 28 S HN 0.867 nan 8.310 nan 0.000 0.520 29 S N 1.346 116.970 115.700 -0.127 0.000 2.561 29 S HA -0.022 4.448 4.470 0.000 0.000 0.225 29 S C 1.005 175.608 174.600 0.005 0.000 0.977 29 S CA 0.681 58.876 58.200 -0.008 0.000 0.926 29 S CB -0.396 62.816 63.200 0.020 0.000 0.769 29 S HN 0.800 nan 8.310 nan 0.000 0.533 30 D N 1.609 122.020 120.400 0.018 0.000 2.358 30 D HA -0.129 4.511 4.640 0.000 0.000 0.241 30 D C 0.122 176.555 176.300 0.221 0.000 1.094 30 D CA 0.172 54.225 54.000 0.090 0.000 0.907 30 D CB -0.671 40.170 40.800 0.068 0.000 0.893 30 D HN 0.412 nan 8.370 nan 0.000 0.528 31 Q N -1.027 118.842 119.800 0.115 0.000 2.481 31 Q HA -0.243 4.097 4.340 0.000 0.000 0.272 31 Q C -0.829 175.130 176.000 -0.068 0.000 1.157 31 Q CA 0.926 56.760 55.803 0.053 0.000 0.935 31 Q CB -2.539 26.227 28.738 0.045 0.000 1.338 31 Q HN 0.596 nan 8.270 nan 0.000 0.494 32 H N -0.699 118.301 119.070 -0.116 0.000 2.679 32 H HA 0.694 5.250 4.556 0.000 0.000 0.367 32 H C -0.273 174.835 175.328 -0.367 0.000 1.162 32 H CA -0.649 55.235 56.048 -0.273 0.000 1.181 32 H CB 1.271 30.902 29.762 -0.218 0.000 1.693 32 H HN 0.102 nan 8.280 nan 0.000 0.538 33 I N 2.164 122.254 120.570 -0.799 0.000 2.474 33 I HA 0.361 4.531 4.170 0.000 0.000 0.294 33 I C -0.577 174.940 176.117 -1.000 0.000 1.005 33 I CA -0.671 60.055 61.300 -0.956 0.000 1.113 33 I CB 1.569 38.641 38.000 -1.547 0.000 1.289 33 I HN 0.329 nan 8.210 nan 0.000 0.436 34 K N 4.664 124.763 120.400 -0.502 0.000 2.385 34 K HA 0.783 5.103 4.320 0.000 0.000 0.248 34 K C -1.503 174.975 176.600 -0.204 0.000 0.955 34 K CA -0.819 55.249 56.287 -0.364 0.000 0.816 34 K CB 3.169 35.538 32.500 -0.217 0.000 1.250 34 K HN 0.219 nan 8.250 nan 0.000 0.434 35 V N 3.199 123.006 119.914 -0.179 0.000 2.525 35 V HA 0.456 4.576 4.120 0.000 0.000 0.299 35 V C -1.261 174.868 176.094 0.059 0.000 1.034 35 V CA -0.819 61.540 62.300 0.099 0.000 0.863 35 V CB 0.939 32.864 31.823 0.170 0.000 0.999 35 V HN 0.565 nan 8.190 nan 0.000 0.423 36 F N 3.376 123.505 119.950 0.298 0.000 2.507 36 F HA 0.729 5.256 4.527 0.000 0.000 0.327 36 F C 0.313 176.289 175.800 0.294 0.000 1.068 36 F CA -0.802 57.364 58.000 0.276 0.000 0.965 36 F CB 1.902 41.053 39.000 0.252 0.000 1.192 36 F HN 0.444 nan 8.300 nan 0.000 0.476 37 K N 1.280 121.847 120.400 0.279 0.000 2.371 37 K HA 0.698 5.018 4.320 0.000 0.000 0.251 37 K C -1.680 174.745 176.600 -0.291 0.000 0.934 37 K CA -1.001 55.161 56.287 -0.208 0.000 0.798 37 K CB 2.240 34.573 32.500 -0.278 0.000 1.204 37 K HN 0.518 nan 8.250 nan 0.000 0.427 38 L N 3.024 123.842 121.223 -0.675 0.000 2.328 38 L HA 0.223 4.563 4.340 0.000 0.000 0.280 38 L C -0.846 175.736 176.870 -0.481 0.000 1.111 38 L CA 0.059 54.310 54.840 -0.982 0.000 0.909 38 L CB -0.101 41.171 42.059 -1.311 0.000 1.277 38 L HN 0.771 nan 8.230 nan 0.000 0.433 39 D N 2.667 122.863 120.400 -0.340 0.000 2.531 39 D HA -0.074 4.566 4.640 0.000 0.000 0.239 39 D C 1.071 177.262 176.300 -0.182 0.000 1.144 39 D CA 0.645 54.529 54.000 -0.193 0.000 0.869 39 D CB 0.947 41.665 40.800 -0.136 0.000 1.160 39 D HN 0.539 nan 8.370 nan 0.000 0.484 40 K N 2.436 122.760 120.400 -0.127 0.000 2.026 40 K HA -0.186 4.134 4.320 0.000 0.000 0.208 40 K C 1.406 177.956 176.600 -0.083 0.000 1.048 40 K CA 1.922 58.148 56.287 -0.102 0.000 0.929 40 K CB -0.080 32.379 32.500 -0.068 0.000 0.713 40 K HN 0.634 nan 8.250 nan 0.000 0.439 41 D N -0.704 119.656 120.400 -0.067 0.000 2.162 41 D HA -0.133 4.507 4.640 0.000 0.000 0.203 41 D C 1.868 178.138 176.300 -0.052 0.000 0.967 41 D CA 1.241 55.211 54.000 -0.050 0.000 0.840 41 D CB -0.392 40.386 40.800 -0.037 0.000 0.972 41 D HN -0.014 nan 8.370 nan 0.000 0.482 42 T N -1.516 113.000 114.554 -0.064 0.000 2.978 42 T HA 0.024 4.374 4.350 0.000 0.000 0.262 42 T C 0.898 175.554 174.700 -0.073 0.000 1.063 42 T CA 0.945 63.011 62.100 -0.057 0.000 1.140 42 T CB -0.631 68.204 68.868 -0.054 0.000 0.886 42 T HN 0.133 nan 8.240 nan 0.000 0.470 43 S N 1.242 116.870 115.700 -0.120 0.000 3.783 43 S HA -0.138 4.332 4.470 0.000 0.000 0.360 43 S C -0.705 173.806 174.600 -0.147 0.000 1.006 43 S CA 0.384 58.493 58.200 -0.150 0.000 1.115 43 S CB -1.572 61.580 63.200 -0.081 0.000 0.893 43 S HN 0.789 nan 8.310 nan 0.000 0.475 44 N N -0.315 118.266 118.700 -0.197 0.000 2.260 44 N HA 0.573 5.313 4.740 0.000 0.000 0.293 44 N C -1.024 174.332 175.510 -0.257 0.000 1.058 44 N CA -0.516 52.454 53.050 -0.134 0.000 0.824 44 N CB 0.688 39.146 38.487 -0.048 0.000 1.551 44 N HN 0.337 nan 8.380 nan 0.000 0.475 45 W N 1.322 122.464 121.300 -0.264 0.000 2.266 45 W HA 0.307 4.967 4.660 0.000 0.000 0.317 45 W C 0.305 176.647 176.519 -0.296 0.000 1.310 45 W CA -0.105 56.998 57.345 -0.403 0.000 1.207 45 W CB 0.547 29.409 29.460 -0.997 0.000 1.199 45 W HN 0.280 nan 8.180 nan 0.000 0.544 46 E N 2.238 122.509 120.200 0.119 0.000 2.312 46 E HA 0.383 4.733 4.350 0.000 0.000 0.267 46 E C -1.438 175.271 176.600 0.182 0.000 0.894 46 E CA -1.604 54.877 56.400 0.134 0.000 0.773 46 E CB 2.247 31.968 29.700 0.035 0.000 1.241 46 E HN 0.188 nan 8.360 nan 0.000 0.432 47 L N 1.770 123.008 121.223 0.024 0.000 2.410 47 L HA 0.080 4.420 4.340 0.000 0.000 0.273 47 L C 0.982 177.780 176.870 -0.120 0.000 1.144 47 L CA 0.782 55.438 54.840 -0.308 0.000 0.863 47 L CB 1.170 43.032 42.059 -0.330 0.000 1.140 47 L HN 0.591 nan 8.230 nan 0.000 0.463 48 S N 2.503 118.153 115.700 -0.084 0.000 2.404 48 S HA 0.125 4.595 4.470 0.000 0.000 0.223 48 S C 0.151 174.827 174.600 0.127 0.000 1.040 48 S CA 0.678 58.939 58.200 0.102 0.000 0.957 48 S CB -0.018 63.349 63.200 0.277 0.000 0.826 48 S HN 0.893 nan 8.310 nan 0.000 0.491 49 D N -1.089 119.366 120.400 0.092 0.000 2.742 49 D HA 0.473 5.113 4.640 0.000 0.000 0.262 49 D C -1.864 174.514 176.300 0.129 0.000 1.240 49 D CA -0.207 53.899 54.000 0.176 0.000 0.752 49 D CB 1.714 42.736 40.800 0.370 0.000 1.290 49 D HN 0.134 nan 8.370 nan 0.000 0.420 50 S N 0.949 116.770 115.700 0.201 0.000 2.536 50 S HA 0.859 5.330 4.470 0.000 0.000 0.271 50 S C -2.004 172.754 174.600 0.264 0.000 1.134 50 S CA -0.603 57.621 58.200 0.040 0.000 0.897 50 S CB 0.515 63.654 63.200 -0.101 0.000 1.094 50 S HN 0.560 nan 8.310 nan 0.000 0.473 51 W N 2.616 123.835 121.300 -0.135 0.000 3.153 51 W HA 0.581 5.241 4.660 0.000 0.000 0.316 51 W C -1.286 174.964 176.519 -0.448 0.000 1.255 51 W CA -1.015 56.214 57.345 -0.194 0.000 1.192 51 W CB 0.675 30.005 29.460 -0.216 0.000 1.400 51 W HN 0.773 nan 8.180 nan 0.000 0.568 52 R N 2.094 122.326 120.500 -0.447 0.000 2.288 52 R HA 0.476 4.816 4.340 0.000 0.000 0.330 52 R C 0.465 176.584 176.300 -0.302 0.000 1.069 52 R CA 0.873 56.545 56.100 -0.713 0.000 0.941 52 R CB 0.827 30.875 30.300 -0.421 0.000 0.998 52 R HN 0.812 nan 8.270 nan 0.000 0.452 53 A N 4.679 127.242 122.820 -0.428 0.000 2.085 53 A HA 0.169 4.489 4.320 0.000 0.000 0.208 53 A C 0.232 177.666 177.584 -0.251 0.000 1.191 53 A CA 0.401 52.296 52.037 -0.238 0.000 0.799 53 A CB 0.248 18.923 19.000 -0.541 0.000 0.877 53 A HN 0.708 nan 8.150 nan 0.000 0.473 54 H N -1.313 117.744 119.070 -0.021 0.000 2.906 54 H HA 0.310 4.866 4.556 0.000 0.000 0.337 54 H C -0.836 174.486 175.328 -0.010 0.000 1.257 54 H CA -0.550 55.508 56.048 0.016 0.000 1.192 54 H CB 1.362 31.118 29.762 -0.010 0.000 1.912 54 H HN 0.205 nan 8.280 nan 0.000 0.573 55 D N 0.052 120.542 120.400 0.151 0.000 2.402 55 D HA 0.132 4.772 4.640 0.000 0.000 0.216 55 D C 0.218 176.563 176.300 0.075 0.000 1.128 55 D CA 0.364 54.413 54.000 0.082 0.000 0.833 55 D CB 1.185 42.025 40.800 0.066 0.000 0.971 55 D HN 0.181 nan 8.370 nan 0.000 0.503 56 S N -0.942 114.807 115.700 0.082 0.000 2.727 56 S HA 0.235 4.705 4.470 0.000 0.000 0.278 56 S C -1.081 173.512 174.600 -0.010 0.000 1.186 56 S CA -0.507 57.723 58.200 0.050 0.000 0.836 56 S CB 1.209 64.451 63.200 0.070 0.000 1.186 56 S HN -0.092 nan 8.310 nan 0.000 0.499 57 S N 1.479 117.144 115.700 -0.059 0.000 2.575 57 S HA 0.219 4.689 4.470 0.000 0.000 0.295 57 S C -0.044 174.321 174.600 -0.392 0.000 1.267 57 S CA 0.166 58.242 58.200 -0.206 0.000 1.074 57 S CB -0.659 62.338 63.200 -0.339 0.000 0.829 57 S HN 0.454 nan 8.310 nan 0.000 0.497 58 I N 4.614 125.022 120.570 -0.270 0.000 2.276 58 I HA 0.089 4.259 4.170 0.000 0.000 0.290 58 I C 1.042 176.948 176.117 -0.351 0.000 1.109 58 I CA -0.321 60.781 61.300 -0.330 0.000 1.229 58 I CB 0.542 38.447 38.000 -0.158 0.000 1.452 58 I HN 0.463 nan 8.210 nan 0.000 0.497 59 V N 5.064 124.619 119.914 -0.598 0.000 2.323 59 V HA -0.029 4.091 4.120 0.000 0.000 0.244 59 V C 1.187 177.103 176.094 -0.297 0.000 1.041 59 V CA 1.320 63.224 62.300 -0.659 0.000 1.025 59 V CB -0.342 30.945 31.823 -0.893 0.000 0.656 59 V HN 0.780 nan 8.190 nan 0.000 0.451 60 A N -0.801 121.881 122.820 -0.229 0.000 2.384 60 A HA 0.830 5.150 4.320 0.000 0.000 0.312 60 A C -0.915 176.607 177.584 -0.103 0.000 1.113 60 A CA -0.438 51.531 52.037 -0.113 0.000 0.779 60 A CB 2.101 21.064 19.000 -0.063 0.000 1.307 60 A HN 0.206 nan 8.150 nan 0.000 0.436 61 I N -0.206 120.328 120.570 -0.061 0.000 3.093 61 I HA 0.603 4.773 4.170 0.000 0.000 0.308 61 I C -2.142 173.968 176.117 -0.011 0.000 1.303 61 I CA -0.328 60.930 61.300 -0.069 0.000 0.975 61 I CB 2.604 40.538 38.000 -0.109 0.000 1.286 61 I HN 0.795 nan 8.210 nan 0.000 0.459 62 D N 2.608 122.996 120.400 -0.019 0.000 2.734 62 D HA 0.316 4.956 4.640 0.000 0.000 0.224 62 D C -2.063 174.420 176.300 0.306 0.000 1.222 62 D CA -0.151 53.939 54.000 0.150 0.000 0.761 62 D CB 1.175 42.039 40.800 0.107 0.000 1.569 62 D HN 0.261 nan 8.370 nan 0.000 0.477 63 W N 2.130 123.681 121.300 0.418 0.000 2.375 63 W HA 0.757 5.417 4.660 0.000 0.000 0.336 63 W C 0.588 177.449 176.519 0.571 0.000 1.160 63 W CA -0.594 57.056 57.345 0.507 0.000 1.266 63 W CB 1.143 30.841 29.460 0.396 0.000 1.195 63 W HN 0.444 nan 8.180 nan 0.000 0.599 64 A N 1.446 124.568 122.820 0.502 0.000 2.264 64 A HA 0.544 4.864 4.320 0.000 0.000 0.304 64 A C 0.051 177.703 177.584 0.112 0.000 1.100 64 A CA -0.610 51.293 52.037 -0.223 0.000 0.839 64 A CB 0.717 19.231 19.000 -0.811 0.000 1.121 64 A HN 0.517 nan 8.150 nan 0.000 0.496 65 S N 0.650 116.382 115.700 0.053 0.000 2.549 65 S HA 0.179 4.649 4.470 0.000 0.000 0.286 65 S C -1.444 173.202 174.600 0.077 0.000 1.314 65 S CA -0.820 57.433 58.200 0.089 0.000 1.062 65 S CB 0.203 63.469 63.200 0.110 0.000 0.865 65 S HN 0.419 nan 8.310 nan 0.000 0.498 66 P HA -0.182 nan 4.420 nan 0.000 0.217 66 P C 1.236 178.508 177.300 -0.048 0.000 1.148 66 P CA 1.264 64.359 63.100 -0.009 0.000 0.834 66 P CB 0.051 31.703 31.700 -0.081 0.000 0.783 67 E N -1.247 118.857 120.200 -0.161 0.000 2.171 67 E HA -0.235 4.115 4.350 0.000 0.000 0.197 67 E C 0.922 177.306 176.600 -0.361 0.000 0.997 67 E CA 1.237 57.459 56.400 -0.298 0.000 0.810 67 E CB -0.329 29.106 29.700 -0.442 0.000 0.738 67 E HN 0.342 nan 8.360 nan 0.000 0.467 68 Y N -0.950 119.298 120.300 -0.086 0.000 2.458 68 Y HA 0.346 4.896 4.550 0.000 0.000 0.254 68 Y C 1.037 176.922 175.900 -0.025 0.000 1.120 68 Y CA 0.323 58.382 58.100 -0.069 0.000 1.282 68 Y CB 1.429 39.831 38.460 -0.097 0.000 1.109 68 Y HN 0.202 nan 8.280 nan 0.000 0.526 69 G N 0.274 109.154 108.800 0.134 0.000 2.343 69 G HA2 -0.075 3.885 3.960 0.000 0.000 0.562 69 G HA3 -0.075 3.885 3.960 0.000 0.000 0.562 69 G C -1.259 173.749 174.900 0.181 0.000 1.269 69 G CA -1.319 43.848 45.100 0.112 0.000 1.011 69 G HN -0.095 nan 8.290 nan 0.000 0.498 70 R N 0.306 120.904 120.500 0.163 0.000 2.419 70 R HA 0.438 4.778 4.340 0.000 0.000 0.305 70 R C -0.144 176.375 176.300 0.365 0.000 1.242 70 R CA 0.025 56.300 56.100 0.291 0.000 1.105 70 R CB -0.614 29.741 30.300 0.091 0.000 1.116 70 R HN 0.435 nan 8.270 nan 0.000 0.523 71 I N 4.173 125.042 120.570 0.499 0.000 2.498 71 I HA 0.461 4.631 4.170 0.000 0.000 0.290 71 I C 0.031 176.505 176.117 0.595 0.000 1.032 71 I CA -0.676 60.926 61.300 0.504 0.000 1.073 71 I CB 2.060 40.245 38.000 0.307 0.000 1.251 71 I HN 0.235 nan 8.210 nan 0.000 0.426 72 I N 4.559 125.462 120.570 0.554 0.000 2.689 72 I HA 0.721 4.891 4.170 0.000 0.000 0.299 72 I C -0.279 176.058 176.117 0.366 0.000 1.059 72 I CA -0.662 60.813 61.300 0.292 0.000 1.055 72 I CB 2.247 40.124 38.000 -0.204 0.000 1.243 72 I HN 0.612 nan 8.210 nan 0.000 0.425 73 A N 3.611 126.517 122.820 0.143 0.000 2.365 73 A HA 0.857 5.177 4.320 0.000 0.000 0.318 73 A C -0.674 176.913 177.584 0.005 0.000 1.091 73 A CA -0.485 51.533 52.037 -0.031 0.000 0.763 73 A CB 1.502 20.202 19.000 -0.499 0.000 1.248 73 A HN 0.683 nan 8.150 nan 0.000 0.442 74 S N 0.513 116.281 115.700 0.112 0.000 2.538 74 S HA 0.824 5.294 4.470 0.000 0.000 0.288 74 S C -0.434 174.171 174.600 0.009 0.000 1.108 74 S CA -0.140 58.129 58.200 0.115 0.000 0.971 74 S CB 1.655 65.067 63.200 0.354 0.000 1.041 74 S HN 1.903 nan 8.310 nan 0.000 0.483 75 A N 1.604 124.334 122.820 -0.151 0.000 2.317 75 A HA 0.898 5.218 4.320 0.000 0.000 0.327 75 A C -0.026 177.296 177.584 -0.436 0.000 1.178 75 A CA -0.724 51.172 52.037 -0.235 0.000 0.817 75 A CB 1.531 20.436 19.000 -0.158 0.000 1.189 75 A HN 1.031 nan 8.150 nan 0.000 0.489 76 S N -0.041 115.359 115.700 -0.500 0.000 2.627 76 S HA 0.552 5.022 4.470 0.000 0.000 0.283 76 S C -0.202 174.276 174.600 -0.202 0.000 1.127 76 S CA -0.408 57.465 58.200 -0.546 0.000 0.863 76 S CB 0.626 63.264 63.200 -0.937 0.000 1.121 76 S HN 0.513 nan 8.310 nan 0.000 0.479 77 Y N 1.564 121.697 120.300 -0.280 0.000 2.571 77 Y HA 0.046 4.596 4.550 0.000 0.000 0.294 77 Y C 1.516 177.340 175.900 -0.127 0.000 1.141 77 Y CA 0.735 58.708 58.100 -0.211 0.000 1.308 77 Y CB -0.535 37.803 38.460 -0.203 0.000 1.002 77 Y HN 0.687 nan 8.280 nan 0.000 0.551 78 D N -0.203 120.227 120.400 0.049 0.000 2.395 78 D HA -0.046 4.594 4.640 0.000 0.000 0.250 78 D C 0.251 176.566 176.300 0.025 0.000 1.203 78 D CA -0.008 54.019 54.000 0.045 0.000 0.872 78 D CB -0.753 40.094 40.800 0.078 0.000 0.941 78 D HN 0.178 nan 8.370 nan 0.000 0.504 79 K N -1.752 118.652 120.400 0.007 0.000 3.020 79 K HA -0.210 4.110 4.320 0.000 0.000 0.266 79 K C -0.009 176.581 176.600 -0.018 0.000 1.067 79 K CA 1.107 57.389 56.287 -0.010 0.000 0.780 79 K CB -2.228 30.267 32.500 -0.010 0.000 1.220 79 K HN 0.386 nan 8.250 nan 0.000 0.483 80 T N -0.432 114.109 114.554 -0.022 0.000 2.906 80 T HA 0.584 4.934 4.350 0.000 0.000 0.295 80 T C -1.152 173.530 174.700 -0.030 0.000 1.061 80 T CA -0.705 61.388 62.100 -0.011 0.000 1.000 80 T CB 1.884 70.791 68.868 0.065 0.000 1.103 80 T HN -0.005 nan 8.240 nan 0.000 0.486 81 V N 4.483 124.352 119.914 -0.076 0.000 2.487 81 V HA 0.575 4.695 4.120 0.000 0.000 0.298 81 V C -0.334 175.675 176.094 -0.143 0.000 1.028 81 V CA -0.766 61.467 62.300 -0.113 0.000 0.860 81 V CB 1.833 33.508 31.823 -0.246 0.000 0.991 81 V HN 0.786 nan 8.190 nan 0.000 0.427 82 K N 4.583 124.952 120.400 -0.052 0.000 2.259 82 K HA 0.777 5.097 4.320 0.000 0.000 0.249 82 K C -1.482 174.826 176.600 -0.486 0.000 0.942 82 K CA -0.788 55.299 56.287 -0.333 0.000 0.816 82 K CB 2.634 34.915 32.500 -0.366 0.000 1.155 82 K HN 0.429 nan 8.250 nan 0.000 0.428 83 L N 2.155 122.924 121.223 -0.757 0.000 2.341 83 L HA 0.522 4.862 4.340 0.000 0.000 0.278 83 L C -1.397 175.118 176.870 -0.592 0.000 1.005 83 L CA -0.700 53.827 54.840 -0.521 0.000 0.818 83 L CB 0.924 42.694 42.059 -0.482 0.000 1.259 83 L HN 0.535 nan 8.230 nan 0.000 0.418 84 W N 1.674 123.060 121.300 0.143 0.000 2.781 84 W HA 0.668 5.328 4.660 0.000 0.000 0.345 84 W C -0.363 176.371 176.519 0.359 0.000 1.085 84 W CA -0.573 56.915 57.345 0.238 0.000 1.198 84 W CB 1.401 31.053 29.460 0.321 0.000 1.423 84 W HN 0.303 nan 8.180 nan 0.000 0.532 85 E N 1.489 121.949 120.200 0.434 0.000 2.263 85 E HA 0.157 4.507 4.350 0.000 0.000 0.268 85 E C -1.091 175.342 176.600 -0.278 0.000 0.884 85 E CA -0.756 55.729 56.400 0.142 0.000 0.766 85 E CB 1.580 31.328 29.700 0.080 0.000 1.196 85 E HN 0.568 nan 8.360 nan 0.000 0.416 86 E N 3.637 123.284 120.200 -0.921 0.000 2.406 86 E HA -0.071 4.279 4.350 0.000 0.000 0.258 86 E C -0.903 175.360 176.600 -0.561 0.000 1.043 86 E CA 0.046 55.673 56.400 -1.289 0.000 0.929 86 E CB 0.497 29.363 29.700 -1.390 0.000 0.969 86 E HN 0.344 nan 8.360 nan 0.000 0.462 87 D N 6.747 126.884 120.400 -0.438 0.000 2.443 87 D HA 0.142 4.782 4.640 0.000 0.000 0.221 87 D C -1.754 174.424 176.300 -0.205 0.000 1.097 87 D CA -2.502 51.357 54.000 -0.235 0.000 0.865 87 D CB 1.382 42.084 40.800 -0.163 0.000 1.034 87 D HN 0.274 nan 8.370 nan 0.000 0.511 88 P HA -0.004 nan 4.420 nan 0.000 0.239 88 P C -0.059 177.198 177.300 -0.071 0.000 1.184 88 P CA 0.295 63.330 63.100 -0.108 0.000 0.760 88 P CB 0.470 32.118 31.700 -0.087 0.000 0.884 89 D N -0.349 120.007 120.400 -0.072 0.000 2.319 89 D HA 0.068 4.708 4.640 0.000 0.000 0.230 89 D C 0.407 176.680 176.300 -0.045 0.000 1.094 89 D CA 0.620 54.590 54.000 -0.050 0.000 0.856 89 D CB 0.337 41.109 40.800 -0.046 0.000 0.915 89 D HN 0.244 nan 8.370 nan 0.000 0.517 90 Q N 0.810 120.578 119.800 -0.053 0.000 2.356 90 Q HA 0.196 4.536 4.340 0.000 0.000 0.270 90 Q C 0.202 176.189 176.000 -0.023 0.000 1.058 90 Q CA -0.545 55.234 55.803 -0.040 0.000 0.802 90 Q CB 2.355 31.060 28.738 -0.055 0.000 1.303 90 Q HN 0.081 nan 8.270 nan 0.000 0.444 91 E N 1.537 121.733 120.200 -0.006 0.000 2.458 91 E HA -0.057 4.293 4.350 0.000 0.000 0.264 91 E C -0.269 176.347 176.600 0.026 0.000 1.097 91 E CA 0.452 56.857 56.400 0.009 0.000 0.973 91 E CB 0.719 30.426 29.700 0.012 0.000 0.963 91 E HN 0.398 nan 8.360 nan 0.000 0.451 92 E N -0.313 119.912 120.200 0.041 0.000 2.349 92 E HA 0.082 4.432 4.350 0.000 0.000 0.262 92 E C -0.049 176.587 176.600 0.061 0.000 1.088 92 E CA -0.444 55.999 56.400 0.071 0.000 0.899 92 E CB 0.607 30.354 29.700 0.078 0.000 1.044 92 E HN 0.521 nan 8.360 nan 0.000 0.420 93 C N 2.058 121.406 119.300 0.079 0.000 4.365 93 C HA -0.133 4.327 4.460 0.000 0.000 0.299 93 C C 1.432 176.455 174.990 0.055 0.000 1.409 93 C CA 0.925 59.978 59.018 0.058 0.000 2.007 93 C CB -3.012 24.745 27.740 0.028 0.000 1.264 93 C HN 0.813 nan 8.230 nan 0.000 0.777 94 S N -1.507 114.232 115.700 0.064 0.000 2.559 94 S HA 0.457 4.927 4.470 0.000 0.000 0.226 94 S C 1.532 176.167 174.600 0.058 0.000 1.000 94 S CA 1.138 59.366 58.200 0.047 0.000 0.948 94 S CB 0.720 63.937 63.200 0.028 0.000 0.870 94 S HN 2.228 nan 8.310 nan 0.000 0.497 95 G N 3.064 111.922 108.800 0.097 0.000 2.257 95 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 95 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 95 G C 0.825 175.753 174.900 0.046 0.000 0.984 95 G CA 0.498 45.677 45.100 0.132 0.000 0.626 95 G HN 0.791 nan 8.290 nan 0.000 0.540 96 R N 0.395 120.893 120.500 -0.004 0.000 2.662 96 R HA 0.407 4.747 4.340 0.000 0.000 0.396 96 R C 1.265 177.505 176.300 -0.100 0.000 1.096 96 R CA 0.160 56.216 56.100 -0.073 0.000 1.081 96 R CB 0.001 30.279 30.300 -0.036 0.000 1.382 96 R HN 0.324 nan 8.270 nan 0.000 0.580 97 R N 0.070 120.527 120.500 -0.072 0.000 2.307 97 R HA 0.078 4.418 4.340 0.000 0.000 0.199 97 R C -0.835 175.283 176.300 -0.303 0.000 1.000 97 R CA 0.719 56.760 56.100 -0.099 0.000 1.023 97 R CB 0.262 30.590 30.300 0.047 0.000 0.908 97 R HN 0.172 nan 8.270 nan 0.000 0.473 98 W N -0.184 120.823 121.300 -0.489 0.000 2.839 98 W HA 0.430 5.090 4.660 0.000 0.000 0.334 98 W C -0.726 175.586 176.519 -0.344 0.000 1.064 98 W CA -0.816 56.226 57.345 -0.505 0.000 1.236 98 W CB 1.203 30.047 29.460 -1.025 0.000 1.405 98 W HN -0.180 nan 8.180 nan 0.000 0.478 99 N N 2.798 121.542 118.700 0.074 0.000 2.399 99 N HA 0.205 4.945 4.740 0.000 0.000 0.295 99 N C -0.719 174.900 175.510 0.181 0.000 1.048 99 N CA -0.604 52.509 53.050 0.104 0.000 0.886 99 N CB 1.701 40.191 38.487 0.005 0.000 1.185 99 N HN 0.390 nan 8.380 nan 0.000 0.487 100 K N 3.584 124.017 120.400 0.055 0.000 2.383 100 K HA 0.113 4.433 4.320 0.000 0.000 0.286 100 K C 0.949 177.399 176.600 -0.250 0.000 1.051 100 K CA -0.073 55.975 56.287 -0.399 0.000 0.974 100 K CB 0.561 32.737 32.500 -0.540 0.000 0.968 100 K HN 0.536 nan 8.250 nan 0.000 0.475 101 L N 3.557 124.620 121.223 -0.267 0.000 2.162 101 L HA 0.017 4.357 4.340 0.000 0.000 0.205 101 L C 0.788 177.573 176.870 -0.141 0.000 1.086 101 L CA 0.298 55.071 54.840 -0.111 0.000 0.778 101 L CB 0.015 42.074 42.059 0.001 0.000 0.928 101 L HN 0.877 nan 8.230 nan 0.000 0.446 102 C N -4.061 115.063 119.300 -0.294 0.000 3.165 102 C HA 0.488 4.948 4.460 0.000 0.000 0.345 102 C C -0.677 174.095 174.990 -0.363 0.000 1.367 102 C CA -0.949 57.916 59.018 -0.255 0.000 1.205 102 C CB 1.303 28.959 27.740 -0.141 0.000 1.447 102 C HN 0.018 nan 8.230 nan 0.000 0.451 103 T N 2.300 116.694 114.554 -0.267 0.000 2.906 103 T HA 0.557 4.907 4.350 0.000 0.000 0.302 103 T C -0.611 173.958 174.700 -0.220 0.000 1.002 103 T CA -0.238 61.709 62.100 -0.255 0.000 0.988 103 T CB 0.785 69.544 68.868 -0.181 0.000 0.972 103 T HN 0.677 nan 8.240 nan 0.000 0.447 104 L N 4.698 125.741 121.223 -0.299 0.000 2.278 104 L HA 0.461 4.801 4.340 0.000 0.000 0.287 104 L C 0.956 177.704 176.870 -0.204 0.000 1.072 104 L CA -0.556 54.085 54.840 -0.332 0.000 0.819 104 L CB 0.252 41.885 42.059 -0.710 0.000 1.176 104 L HN 0.713 nan 8.230 nan 0.000 0.435 105 N N 1.023 119.662 118.700 -0.101 0.000 2.497 105 N HA 0.068 4.808 4.740 0.000 0.000 0.284 105 N C -0.398 175.111 175.510 -0.001 0.000 1.459 105 N CA -0.322 52.700 53.050 -0.046 0.000 0.899 105 N CB 0.637 39.105 38.487 -0.032 0.000 1.316 105 N HN 0.531 nan 8.380 nan 0.000 0.500 106 D N 0.612 121.035 120.400 0.039 0.000 2.224 106 D HA -0.083 4.557 4.640 0.000 0.000 0.205 106 D C 0.695 177.023 176.300 0.047 0.000 0.965 106 D CA 0.722 54.768 54.000 0.077 0.000 0.852 106 D CB 0.178 41.083 40.800 0.175 0.000 0.947 106 D HN 0.242 nan 8.370 nan 0.000 0.494 107 S N 0.336 116.056 115.700 0.034 0.000 2.560 107 S HA 0.021 4.491 4.470 0.000 0.000 0.284 107 S C 0.921 175.516 174.600 -0.008 0.000 1.327 107 S CA -0.292 57.911 58.200 0.005 0.000 1.055 107 S CB 0.434 63.628 63.200 -0.010 0.000 0.868 107 S HN 0.229 nan 8.310 nan 0.000 0.506 108 K N 2.784 123.172 120.400 -0.020 0.000 2.387 108 K HA 0.363 4.683 4.320 0.000 0.000 0.203 108 K C 0.570 177.150 176.600 -0.032 0.000 1.030 108 K CA -0.447 55.828 56.287 -0.021 0.000 1.099 108 K CB 0.509 32.998 32.500 -0.018 0.000 0.863 108 K HN 0.484 nan 8.250 nan 0.000 0.529 109 G N 0.273 109.048 108.800 -0.043 0.000 2.660 109 G HA2 0.324 4.284 3.960 0.000 0.000 0.294 109 G HA3 0.324 4.284 3.960 0.000 0.000 0.294 109 G C -1.043 173.831 174.900 -0.043 0.000 1.369 109 G CA -0.709 44.359 45.100 -0.053 0.000 0.912 109 G HN 0.038 nan 8.290 nan 0.000 0.479 110 S N -0.529 115.142 115.700 -0.048 0.000 2.561 110 S HA 0.089 4.559 4.470 0.000 0.000 0.294 110 S C 0.299 174.941 174.600 0.070 0.000 1.294 110 S CA 0.083 58.271 58.200 -0.019 0.000 1.055 110 S CB 0.310 63.358 63.200 -0.253 0.000 0.819 110 S HN 0.393 nan 8.310 nan 0.000 0.503 111 L N 2.898 124.167 121.223 0.077 0.000 2.275 111 L HA 0.328 4.668 4.340 0.000 0.000 0.288 111 L C 0.091 177.008 176.870 0.078 0.000 1.046 111 L CA -0.376 54.499 54.840 0.059 0.000 0.805 111 L CB 0.662 42.699 42.059 -0.037 0.000 1.193 111 L HN 0.736 nan 8.230 nan 0.000 0.426 112 Y N 0.407 120.711 120.300 0.007 0.000 2.479 112 Y HA 0.164 4.714 4.550 -0.000 0.000 0.283 112 Y C 1.283 177.191 175.900 0.014 0.000 1.109 112 Y CA 0.117 58.258 58.100 0.069 0.000 1.239 112 Y CB 0.833 39.410 38.460 0.195 0.000 1.108 112 Y HN 0.550 nan 8.280 nan 0.000 0.548 113 S N -0.757 115.032 115.700 0.149 0.000 2.564 113 S HA 0.769 5.239 4.470 0.000 0.000 0.274 113 S C -1.791 172.822 174.600 0.022 0.000 1.124 113 S CA -0.573 57.676 58.200 0.081 0.000 0.869 113 S CB 1.454 64.723 63.200 0.116 0.000 1.105 113 S HN -0.254 nan 8.310 nan 0.000 0.472 114 V N 4.560 124.478 119.914 0.006 0.000 2.653 114 V HA 0.550 4.670 4.120 0.000 0.000 0.298 114 V C -1.436 174.655 176.094 -0.005 0.000 1.097 114 V CA -0.698 61.582 62.300 -0.033 0.000 0.908 114 V CB 2.043 33.794 31.823 -0.119 0.000 1.024 114 V HN 0.783 nan 8.190 nan 0.000 0.435 115 K N 4.078 124.533 120.400 0.093 0.000 2.427 115 K HA 0.605 4.925 4.320 0.000 0.000 0.252 115 K C -1.038 175.776 176.600 0.356 0.000 0.931 115 K CA -0.564 55.867 56.287 0.240 0.000 0.793 115 K CB 2.432 35.169 32.500 0.394 0.000 1.211 115 K HN 0.379 nan 8.250 nan 0.000 0.426 116 F N 1.178 121.285 119.950 0.261 0.000 2.418 116 F HA 0.328 4.856 4.527 0.000 0.000 0.341 116 F C 1.157 176.750 175.800 -0.345 0.000 1.120 116 F CA -0.380 57.656 58.000 0.059 0.000 1.232 116 F CB 0.786 39.823 39.000 0.062 0.000 1.175 116 F HN 0.552 nan 8.300 nan 0.000 0.569 117 A N 4.256 126.712 122.820 -0.606 0.000 2.304 117 A HA 0.540 4.860 4.320 0.000 0.000 0.271 117 A C -2.429 174.782 177.584 -0.621 0.000 1.091 117 A CA -1.628 49.496 52.037 -1.521 0.000 0.812 117 A CB -0.409 17.452 19.000 -1.898 0.000 1.056 117 A HN 0.514 nan 8.150 nan 0.000 0.489 118 P HA 0.061 nan 4.420 nan 0.000 0.261 118 P C 0.852 178.057 177.300 -0.158 0.000 1.173 118 P CA 0.953 63.976 63.100 -0.128 0.000 0.760 118 P CB 0.605 32.348 31.700 0.072 0.000 0.783 119 A N 4.516 127.335 122.820 -0.002 0.000 2.009 119 A HA -0.263 4.058 4.320 0.000 0.000 0.222 119 A C 1.812 179.433 177.584 0.061 0.000 1.175 119 A CA 1.948 54.051 52.037 0.110 0.000 0.651 119 A CB -1.499 17.617 19.000 0.193 0.000 0.815 119 A HN 0.799 nan 8.150 nan 0.000 0.459 120 H N -0.774 118.264 119.070 -0.054 0.000 2.567 120 H HA 0.103 4.659 4.556 0.000 0.000 0.276 120 H C 0.983 176.266 175.328 -0.075 0.000 1.016 120 H CA 1.124 57.124 56.048 -0.081 0.000 1.186 120 H CB -0.414 29.263 29.762 -0.141 0.000 1.351 120 H HN 0.490 nan 8.280 nan 0.000 0.605 121 L N 0.394 121.280 121.223 -0.561 0.000 2.857 121 L HA 0.335 4.675 4.340 0.000 0.000 0.249 121 L C 0.879 177.603 176.870 -0.243 0.000 1.172 121 L CA 0.157 54.724 54.840 -0.455 0.000 0.980 121 L CB 0.353 42.079 42.059 -0.555 0.000 1.299 121 L HN 0.551 nan 8.230 nan 0.000 0.535 122 G N 0.989 109.719 108.800 -0.118 0.000 2.728 122 G HA2 -0.240 3.720 3.960 0.000 0.000 0.294 122 G HA3 -0.240 3.720 3.960 0.000 0.000 0.294 122 G C -0.920 173.791 174.900 -0.314 0.000 1.342 122 G CA -0.806 44.269 45.100 -0.043 0.000 0.866 122 G HN -0.026 nan 8.290 nan 0.000 0.534 123 L N 1.004 121.926 121.223 -0.501 0.000 2.462 123 L HA 0.642 4.982 4.340 0.000 0.000 0.283 123 L C 0.586 177.242 176.870 -0.357 0.000 1.166 123 L CA 0.484 54.866 54.840 -0.763 0.000 0.964 123 L CB -0.329 41.274 42.059 -0.760 0.000 1.294 123 L HN 0.664 nan 8.230 nan 0.000 0.449 124 K N 3.830 124.129 120.400 -0.167 0.000 2.435 124 K HA 0.800 5.120 4.320 0.000 0.000 0.251 124 K C -1.583 175.194 176.600 0.296 0.000 0.954 124 K CA -0.866 55.457 56.287 0.059 0.000 0.820 124 K CB 1.747 34.159 32.500 -0.146 0.000 1.292 124 K HN 0.401 nan 8.250 nan 0.000 0.436 125 L N -0.820 120.688 121.223 0.475 0.000 2.491 125 L HA 0.941 5.281 4.340 0.000 0.000 0.254 125 L C -1.743 175.460 176.870 0.555 0.000 1.048 125 L CA -0.818 54.312 54.840 0.483 0.000 0.855 125 L CB 1.592 43.814 42.059 0.272 0.000 1.466 125 L HN 0.595 nan 8.230 nan 0.000 0.409 126 A N 0.031 123.155 122.820 0.506 0.000 2.515 126 A HA 0.945 5.266 4.320 0.000 0.000 0.298 126 A C -0.646 177.019 177.584 0.135 0.000 1.059 126 A CA -0.032 52.186 52.037 0.301 0.000 0.698 126 A CB 1.248 20.310 19.000 0.104 0.000 1.289 126 A HN 1.827 nan 8.150 nan 0.000 0.404 127 C N 0.374 119.723 119.300 0.082 0.000 3.090 127 C HA 0.935 5.395 4.460 0.000 0.000 0.305 127 C C -1.275 173.707 174.990 -0.013 0.000 1.292 127 C CA -0.870 58.166 59.018 0.029 0.000 1.482 127 C CB 0.609 28.364 27.740 0.026 0.000 1.897 127 C HN 1.258 nan 8.230 nan 0.000 0.469 128 L N 1.417 122.623 121.223 -0.028 0.000 2.445 128 L HA 0.935 5.275 4.340 0.000 0.000 0.262 128 L C 0.121 176.900 176.870 -0.151 0.000 0.974 128 L CA 0.652 55.435 54.840 -0.094 0.000 0.822 128 L CB 2.045 44.073 42.059 -0.051 0.000 1.339 128 L HN 1.322 nan 8.230 nan 0.000 0.409 129 G N 2.281 110.879 108.800 -0.337 0.000 3.195 129 G HA2 0.214 4.175 3.960 0.000 0.000 0.217 129 G HA3 0.214 4.175 3.960 0.000 0.000 0.217 129 G C 0.034 174.439 174.900 -0.826 0.000 1.166 129 G CA 0.059 44.940 45.100 -0.365 0.000 0.812 129 G HN 0.627 nan 8.290 nan 0.000 0.617 130 N N 0.595 119.062 118.700 -0.389 0.000 2.171 130 N HA -0.057 4.683 4.740 0.000 0.000 0.184 130 N C 1.270 176.624 175.510 -0.261 0.000 1.021 130 N CA 1.295 54.158 53.050 -0.312 0.000 0.854 130 N CB 0.049 38.483 38.487 -0.089 0.000 0.994 130 N HN 0.542 nan 8.380 nan 0.000 0.426 131 D N 0.351 120.634 120.400 -0.194 0.000 2.400 131 D HA -0.009 4.631 4.640 0.000 0.000 0.242 131 D C 1.100 177.320 176.300 -0.132 0.000 1.077 131 D CA 0.477 54.402 54.000 -0.125 0.000 0.943 131 D CB -1.007 39.741 40.800 -0.087 0.000 0.882 131 D HN 0.248 nan 8.370 nan 0.000 0.529 132 G N 0.118 108.784 108.800 -0.224 0.000 2.309 132 G HA2 -0.324 3.636 3.960 0.000 0.000 0.286 132 G HA3 -0.324 3.636 3.960 0.000 0.000 0.286 132 G C 0.144 174.989 174.900 -0.091 0.000 1.002 132 G CA 0.511 45.535 45.100 -0.126 0.000 0.786 132 G HN 0.535 nan 8.290 nan 0.000 0.511 133 I N 0.119 120.612 120.570 -0.129 0.000 2.354 133 I HA 0.407 4.577 4.170 0.000 0.000 0.292 133 I C 0.690 176.733 176.117 -0.124 0.000 0.989 133 I CA -0.870 60.369 61.300 -0.101 0.000 1.188 133 I CB 1.612 39.565 38.000 -0.079 0.000 1.342 133 I HN 0.051 nan 8.210 nan 0.000 0.457 134 L N 7.106 128.236 121.223 -0.154 0.000 2.395 134 L HA 0.494 4.834 4.340 0.000 0.000 0.269 134 L C -0.366 176.405 176.870 -0.166 0.000 1.133 134 L CA -0.302 54.421 54.840 -0.195 0.000 0.812 134 L CB 0.571 42.419 42.059 -0.351 0.000 1.125 134 L HN 0.651 nan 8.230 nan 0.000 0.452 135 R N 4.814 125.241 120.500 -0.122 0.000 2.533 135 R HA 0.525 4.865 4.340 0.000 0.000 0.288 135 R C -1.610 174.630 176.300 -0.100 0.000 1.039 135 R CA -0.672 55.347 56.100 -0.135 0.000 0.909 135 R CB 1.902 32.196 30.300 -0.011 0.000 1.195 135 R HN 0.559 nan 8.270 nan 0.000 0.438 136 L N 3.419 124.519 121.223 -0.205 0.000 2.325 136 L HA 0.575 4.915 4.340 0.000 0.000 0.278 136 L C -1.037 175.716 176.870 -0.195 0.000 1.023 136 L CA -0.894 53.936 54.840 -0.018 0.000 0.811 136 L CB 1.145 43.238 42.059 0.057 0.000 1.249 136 L HN 0.515 nan 8.230 nan 0.000 0.431 137 Y N 0.251 120.684 120.300 0.221 0.000 2.425 137 Y HA 0.393 4.943 4.550 0.000 0.000 0.344 137 Y C -0.772 175.353 175.900 0.375 0.000 0.969 137 Y CA -0.794 57.482 58.100 0.293 0.000 1.052 137 Y CB 2.160 40.813 38.460 0.321 0.000 1.215 137 Y HN 0.513 nan 8.280 nan 0.000 0.451 138 D N 1.344 121.946 120.400 0.336 0.000 2.498 138 D HA 0.574 5.214 4.640 0.000 0.000 0.247 138 D C -0.873 175.215 176.300 -0.352 0.000 1.070 138 D CA -0.591 53.415 54.000 0.010 0.000 0.842 138 D CB 1.744 42.517 40.800 -0.044 0.000 1.361 138 D HN 0.599 nan 8.370 nan 0.000 0.484 139 A N 2.948 125.229 122.820 -0.899 0.000 3.078 139 A HA 0.194 4.514 4.320 0.000 0.000 0.279 139 A C 1.310 178.581 177.584 -0.523 0.000 1.594 139 A CA -0.225 51.119 52.037 -1.155 0.000 1.301 139 A CB -0.781 17.322 19.000 -1.496 0.000 1.162 139 A HN 0.749 nan 8.150 nan 0.000 0.585 140 L N -0.248 120.779 121.223 -0.326 0.000 2.197 140 L HA -0.150 4.190 4.340 0.000 0.000 0.215 140 L C 1.463 178.239 176.870 -0.157 0.000 1.095 140 L CA 1.366 56.094 54.840 -0.186 0.000 0.764 140 L CB -0.012 41.977 42.059 -0.117 0.000 0.897 140 L HN 0.706 nan 8.230 nan 0.000 0.436 141 E N -0.013 120.078 120.200 -0.182 0.000 2.916 141 E HA 0.144 4.494 4.350 0.000 0.000 0.217 141 E C -1.781 174.738 176.600 -0.135 0.000 1.100 141 E CA -1.812 54.512 56.400 -0.127 0.000 0.891 141 E CB 0.920 30.561 29.700 -0.098 0.000 1.311 141 E HN 0.013 nan 8.360 nan 0.000 0.421 142 P HA -0.153 nan 4.420 nan 0.000 0.223 142 P C 0.972 178.245 177.300 -0.045 0.000 1.140 142 P CA 0.883 63.938 63.100 -0.074 0.000 0.783 142 P CB 0.293 31.997 31.700 0.007 0.000 0.759 143 S N -1.066 114.605 115.700 -0.049 0.000 2.382 143 S HA -0.111 4.359 4.470 0.000 0.000 0.228 143 S C 1.003 175.586 174.600 -0.028 0.000 1.027 143 S CA 1.033 59.212 58.200 -0.035 0.000 0.991 143 S CB -0.446 62.733 63.200 -0.036 0.000 0.823 143 S HN 0.250 nan 8.310 nan 0.000 0.469 144 D N 0.392 120.767 120.400 -0.040 0.000 2.440 144 D HA 0.246 4.886 4.640 0.000 0.000 0.252 144 D C 0.126 176.407 176.300 -0.031 0.000 1.180 144 D CA -0.227 53.759 54.000 -0.023 0.000 0.894 144 D CB 0.863 41.651 40.800 -0.020 0.000 1.111 144 D HN 0.099 nan 8.370 nan 0.000 0.544 145 L N 3.161 124.396 121.223 0.020 0.000 2.675 145 L HA 0.099 4.439 4.340 0.000 0.000 0.238 145 L C 2.150 179.179 176.870 0.264 0.000 1.155 145 L CA 0.276 55.173 54.840 0.095 0.000 0.881 145 L CB -0.004 42.152 42.059 0.162 0.000 1.008 145 L HN 0.154 nan 8.230 nan 0.000 0.443 146 R N -0.326 120.271 120.500 0.161 0.000 2.156 146 R HA 0.054 4.394 4.340 0.000 0.000 0.207 146 R C 0.851 177.315 176.300 0.274 0.000 1.040 146 R CA 0.293 56.514 56.100 0.202 0.000 1.013 146 R CB 0.210 30.561 30.300 0.085 0.000 0.931 146 R HN 0.270 nan 8.270 nan 0.000 0.465 147 S N 0.404 116.183 115.700 0.132 0.000 2.416 147 S HA 0.259 4.729 4.470 0.000 0.000 0.287 147 S C -1.076 173.533 174.600 0.015 0.000 1.139 147 S CA -0.702 57.557 58.200 0.098 0.000 1.058 147 S CB 0.235 63.442 63.200 0.012 0.000 0.967 147 S HN 0.124 nan 8.310 nan 0.000 0.495 148 W N 1.683 123.000 121.300 0.029 0.000 2.587 148 W HA 0.475 5.135 4.660 0.000 0.000 0.324 148 W C -0.106 176.489 176.519 0.126 0.000 1.040 148 W CA -0.537 56.852 57.345 0.074 0.000 1.222 148 W CB 1.746 31.244 29.460 0.064 0.000 1.381 148 W HN 0.479 nan 8.180 nan 0.000 0.483 149 T N 3.683 118.395 114.554 0.262 0.000 2.902 149 T HA 0.343 4.693 4.350 0.000 0.000 0.283 149 T C -0.808 174.009 174.700 0.195 0.000 1.009 149 T CA -0.729 61.485 62.100 0.190 0.000 1.051 149 T CB 1.196 70.102 68.868 0.063 0.000 0.999 149 T HN 0.203 nan 8.240 nan 0.000 0.474 150 L N 3.368 124.639 121.223 0.080 0.000 2.363 150 L HA 0.276 4.616 4.340 0.000 0.000 0.286 150 L C 1.298 178.062 176.870 -0.176 0.000 1.106 150 L CA 0.643 55.343 54.840 -0.234 0.000 0.859 150 L CB -0.240 41.702 42.059 -0.194 0.000 1.223 150 L HN 0.732 nan 8.230 nan 0.000 0.446 151 T N 1.407 115.854 114.554 -0.179 0.000 3.023 151 T HA 0.065 4.415 4.350 0.000 0.000 0.266 151 T C 0.541 175.173 174.700 -0.114 0.000 1.093 151 T CA 1.076 63.117 62.100 -0.097 0.000 1.129 151 T CB -0.059 68.788 68.868 -0.036 0.000 0.899 151 T HN 0.581 nan 8.240 nan 0.000 0.491 152 S N -0.466 115.127 115.700 -0.179 0.000 2.565 152 S HA 0.470 4.940 4.470 0.000 0.000 0.274 152 S C -2.021 172.466 174.600 -0.187 0.000 1.144 152 S CA -0.873 57.236 58.200 -0.152 0.000 0.849 152 S CB 1.469 64.596 63.200 -0.121 0.000 1.103 152 S HN 0.246 nan 8.310 nan 0.000 0.455 156 V N 2.018 121.968 119.914 0.060 0.000 2.307 156 V HA -0.124 3.996 4.120 0.000 0.000 0.245 156 V C 1.345 177.501 176.094 0.104 0.000 1.045 156 V CA 1.278 63.657 62.300 0.131 0.000 1.024 156 V CB -0.260 31.630 31.823 0.113 0.000 0.651 156 V HN 0.537 nan 8.190 nan 0.000 0.449 157 L N -1.663 119.611 121.223 0.085 0.000 2.464 157 L HA 0.377 4.717 4.340 0.000 0.000 0.264 157 L C 1.435 178.332 176.870 0.044 0.000 1.062 157 L CA 0.294 55.175 54.840 0.068 0.000 0.935 157 L CB 1.479 43.597 42.059 0.099 0.000 1.603 157 L HN 0.044 nan 8.230 nan 0.000 0.528 158 S N -1.283 114.437 115.700 0.033 0.000 2.613 158 S HA 0.472 4.942 4.470 0.000 0.000 0.235 158 S C 0.021 174.630 174.600 0.016 0.000 1.073 158 S CA -0.134 58.078 58.200 0.021 0.000 0.899 158 S CB 0.596 63.805 63.200 0.015 0.000 0.818 158 S HN 0.367 nan 8.310 nan 0.000 0.484 159 I N 1.209 121.792 120.570 0.021 0.000 2.842 159 I HA 0.324 4.494 4.170 0.000 0.000 0.296 159 I C -2.559 173.574 176.117 0.027 0.000 1.538 159 I CA -1.687 59.623 61.300 0.016 0.000 0.994 159 I CB 1.585 39.590 38.000 0.008 0.000 1.372 159 I HN 0.057 nan 8.210 nan 0.000 0.478 167 S N 1.090 116.775 115.700 -0.025 0.000 2.556 167 S HA 0.697 5.167 4.470 0.000 0.000 0.280 167 S C -1.783 172.680 174.600 -0.229 0.000 1.141 167 S CA -0.798 57.304 58.200 -0.163 0.000 0.883 167 S CB 2.537 65.687 63.200 -0.082 0.000 1.103 167 S HN 0.507 nan 8.310 nan 0.000 0.453 168 D N 0.300 120.374 120.400 -0.543 0.000 2.661 168 D HA 0.765 5.405 4.640 0.000 0.000 0.228 168 D C -1.719 174.048 176.300 -0.887 0.000 1.183 168 D CA -0.289 53.444 54.000 -0.445 0.000 0.844 168 D CB 1.802 42.498 40.800 -0.173 0.000 1.555 168 D HN 0.438 nan 8.370 nan 0.000 0.453 169 F N 0.298 120.079 119.950 -0.282 0.000 2.601 169 F HA 0.551 5.078 4.527 -0.000 0.000 0.309 169 F C -0.267 175.517 175.800 -0.027 0.000 1.089 169 F CA -0.608 57.284 58.000 -0.179 0.000 0.940 169 F CB 1.783 40.640 39.000 -0.239 0.000 1.273 169 F HN 0.238 nan 8.300 nan 0.000 0.450 170 C N 2.440 121.813 119.300 0.121 0.000 3.090 170 C HA 0.858 5.318 4.460 0.000 0.000 0.305 170 C C -0.833 174.197 174.990 0.068 0.000 1.292 170 C CA -1.190 57.885 59.018 0.094 0.000 1.482 170 C CB 1.981 29.750 27.740 0.048 0.000 1.897 170 C HN 0.712 nan 8.230 nan 0.000 0.469 171 L N 1.384 122.647 121.223 0.067 0.000 2.393 171 L HA 0.808 5.148 4.340 0.000 0.000 0.260 171 L C -0.422 176.495 176.870 0.079 0.000 1.002 171 L CA -0.124 54.726 54.840 0.018 0.000 0.818 171 L CB 2.070 44.108 42.059 -0.034 0.000 1.369 171 L HN 0.710 nan 8.230 nan 0.000 0.412 172 S N 0.623 116.362 115.700 0.065 0.000 2.550 172 S HA 0.364 4.834 4.470 0.000 0.000 0.274 172 S C -1.454 173.266 174.600 0.199 0.000 1.110 172 S CA -0.649 57.682 58.200 0.218 0.000 1.013 172 S CB 0.483 63.876 63.200 0.322 0.000 1.152 172 S HN 0.437 nan 8.310 nan 0.000 0.450 173 W N 2.576 123.931 121.300 0.091 0.000 2.049 173 W HA 0.442 5.103 4.660 0.000 0.000 0.356 173 W C 0.991 177.276 176.519 -0.390 0.000 1.323 173 W CA -0.392 56.899 57.345 -0.091 0.000 1.336 173 W CB 0.307 29.737 29.460 -0.050 0.000 1.176 173 W HN 0.658 nan 8.180 nan 0.000 0.623 174 C N 4.151 123.148 119.300 -0.506 0.000 2.303 174 C HA 0.277 4.737 4.460 0.000 0.000 0.341 174 C C -0.878 173.900 174.990 -0.354 0.000 1.244 174 C CA -2.039 56.261 59.018 -1.196 0.000 1.765 174 C CB -0.327 26.594 27.740 -1.364 0.000 2.379 174 C HN 0.438 nan 8.230 nan 0.000 0.530 175 P HA -0.088 nan 4.420 nan 0.000 0.214 175 P C 0.648 177.935 177.300 -0.020 0.000 1.163 175 P CA 0.942 64.034 63.100 -0.013 0.000 0.883 175 P CB -0.074 31.651 31.700 0.041 0.000 0.788 176 S N 0.026 115.696 115.700 -0.048 0.000 3.074 176 S HA -0.147 4.323 4.470 0.000 0.000 0.359 176 S C 1.559 176.008 174.600 -0.252 0.000 1.207 176 S CA -0.011 58.151 58.200 -0.064 0.000 1.061 176 S CB -0.120 63.093 63.200 0.021 0.000 0.769 176 S HN 0.158 nan 8.310 nan 0.000 0.512 177 R N 4.030 124.200 120.500 -0.551 0.000 2.153 177 R HA 0.015 4.355 4.340 0.000 0.000 0.218 177 R C 0.332 176.122 176.300 -0.852 0.000 1.072 177 R CA 1.195 56.504 56.100 -1.318 0.000 0.990 177 R CB -0.248 29.346 30.300 -1.178 0.000 0.889 177 R HN 0.597 nan 8.270 nan 0.000 0.452 178 F N 1.566 121.379 119.950 -0.228 0.000 2.954 178 F HA 0.384 4.911 4.527 0.000 0.000 0.300 178 F C -0.009 175.771 175.800 -0.033 0.000 1.206 178 F CA -0.302 57.641 58.000 -0.095 0.000 1.345 178 F CB 0.403 39.373 39.000 -0.050 0.000 1.206 178 F HN -0.032 nan 8.300 nan 0.000 0.537 179 S N 0.929 116.673 115.700 0.075 0.000 2.535 179 S HA 0.415 4.885 4.470 0.000 0.000 0.272 179 S C -2.876 171.791 174.600 0.112 0.000 1.149 179 S CA -1.350 56.917 58.200 0.112 0.000 0.888 179 S CB 1.359 64.626 63.200 0.111 0.000 1.110 179 S HN -0.022 nan 8.310 nan 0.000 0.463 180 P HA 0.005 nan 4.420 nan 0.000 0.260 180 P C -0.269 177.104 177.300 0.123 0.000 1.172 180 P CA 0.163 63.339 63.100 0.125 0.000 0.760 180 P CB 0.114 31.889 31.700 0.125 0.000 0.773 181 E N 4.360 124.639 120.200 0.131 0.000 2.652 181 E HA -0.078 4.272 4.350 0.000 0.000 0.255 181 E C -0.239 176.444 176.600 0.137 0.000 0.952 181 E CA 0.442 56.923 56.400 0.134 0.000 0.947 181 E CB 0.132 29.903 29.700 0.118 0.000 0.912 181 E HN 0.474 nan 8.360 nan 0.000 0.489 182 K N 2.711 123.179 120.400 0.114 0.000 2.610 182 K HA 0.433 4.753 4.320 0.000 0.000 0.278 182 K C -1.646 174.905 176.600 -0.082 0.000 0.964 182 K CA -0.966 55.358 56.287 0.063 0.000 0.859 182 K CB 0.697 33.251 32.500 0.089 0.000 1.434 182 K HN 0.299 nan 8.250 nan 0.000 0.410 183 L N -1.740 119.446 121.223 -0.061 0.000 2.415 183 L HA 0.925 5.265 4.340 0.000 0.000 0.256 183 L C -1.059 175.903 176.870 0.153 0.000 1.010 183 L CA -0.912 53.834 54.840 -0.156 0.000 0.826 183 L CB 1.723 43.344 42.059 -0.730 0.000 1.405 183 L HN 0.862 nan 8.230 nan 0.000 0.410 184 A N 1.345 124.338 122.820 0.287 0.000 2.312 184 A HA 0.917 5.237 4.320 0.000 0.000 0.326 184 A C -0.752 176.894 177.584 0.103 0.000 1.172 184 A CA -0.624 51.578 52.037 0.276 0.000 0.821 184 A CB 1.374 20.568 19.000 0.324 0.000 1.166 184 A HN 0.763 nan 8.150 nan 0.000 0.493 185 V N 1.622 121.590 119.914 0.091 0.000 2.709 185 V HA 0.650 4.770 4.120 0.000 0.000 0.308 185 V C -0.049 176.047 176.094 0.004 0.000 1.062 185 V CA -0.291 62.039 62.300 0.050 0.000 0.901 185 V CB 2.100 33.978 31.823 0.091 0.000 1.003 185 V HN 1.149 nan 8.190 nan 0.000 0.425 186 S N 3.162 118.844 115.700 -0.030 0.000 2.519 186 S HA 0.902 5.372 4.470 0.000 0.000 0.309 186 S C -0.562 173.949 174.600 -0.148 0.000 1.100 186 S CA -0.216 57.907 58.200 -0.128 0.000 1.059 186 S CB 1.823 64.909 63.200 -0.189 0.000 1.008 186 S HN 1.499 nan 8.310 nan 0.000 0.478 187 A N 4.801 127.489 122.820 -0.219 0.000 2.375 187 A HA 0.738 5.058 4.320 0.000 0.000 0.291 187 A C 0.533 177.834 177.584 -0.471 0.000 1.160 187 A CA -0.806 50.989 52.037 -0.403 0.000 0.747 187 A CB -0.113 18.858 19.000 -0.049 0.000 1.170 187 A HN 1.367 nan 8.150 nan 0.000 0.458 188 L N 0.047 120.850 121.223 -0.701 0.000 5.712 188 L HA -0.402 3.938 4.340 0.000 0.000 0.053 188 L C 2.223 178.906 176.870 -0.312 0.000 2.787 188 L CA 2.007 56.577 54.840 -0.451 0.000 1.527 188 L CB -0.838 41.032 42.059 -0.314 0.000 2.908 188 L HN 0.955 nan 8.230 nan 0.000 0.994 189 E N 0.148 120.218 120.200 -0.216 0.000 2.400 189 E HA 0.046 4.396 4.350 0.000 0.000 0.195 189 E C 0.445 176.944 176.600 -0.168 0.000 1.012 189 E CA -0.037 56.269 56.400 -0.157 0.000 0.875 189 E CB 0.104 29.753 29.700 -0.084 0.000 0.859 189 E HN 0.395 nan 8.360 nan 0.000 0.498 190 Q N 0.944 120.641 119.800 -0.171 0.000 2.354 190 Q HA 0.447 4.787 4.340 0.000 0.000 0.244 190 Q C -0.581 175.288 176.000 -0.218 0.000 0.969 190 Q CA 0.096 55.810 55.803 -0.147 0.000 0.885 190 Q CB 1.630 30.310 28.738 -0.097 0.000 1.241 190 Q HN 0.288 nan 8.270 nan 0.000 0.461 191 A N 2.936 125.636 122.820 -0.200 0.000 2.679 191 A HA 0.513 4.833 4.320 0.000 0.000 0.288 191 A C -0.484 177.001 177.584 -0.166 0.000 1.160 191 A CA -0.659 51.235 52.037 -0.239 0.000 0.763 191 A CB 0.183 18.934 19.000 -0.416 0.000 1.270 191 A HN 0.650 nan 8.150 nan 0.000 0.417 192 I N -0.578 119.937 120.570 -0.091 0.000 2.693 192 I HA 0.790 4.960 4.170 0.000 0.000 0.303 192 I C -0.866 175.230 176.117 -0.036 0.000 1.025 192 I CA -1.248 59.995 61.300 -0.095 0.000 1.086 192 I CB 1.919 39.842 38.000 -0.128 0.000 1.268 192 I HN 0.378 nan 8.210 nan 0.000 0.440 193 I N 3.832 124.354 120.570 -0.079 0.000 2.412 193 I HA 0.381 4.551 4.170 0.000 0.000 0.296 193 I C -1.169 174.908 176.117 -0.067 0.000 0.987 193 I CA -0.623 60.712 61.300 0.058 0.000 1.180 193 I CB 1.640 39.709 38.000 0.115 0.000 1.340 193 I HN 0.493 nan 8.210 nan 0.000 0.455 194 Y N 4.073 124.411 120.300 0.064 0.000 2.377 194 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 194 Y C 0.023 175.961 175.900 0.063 0.000 1.011 194 Y CA -0.438 57.683 58.100 0.035 0.000 1.093 194 Y CB 1.754 40.192 38.460 -0.037 0.000 1.201 194 Y HN 0.465 nan 8.280 nan 0.000 0.455 195 Q N 2.299 122.218 119.800 0.200 0.000 2.375 195 Q HA 0.506 4.846 4.340 0.000 0.000 0.271 195 Q C -1.069 175.034 176.000 0.172 0.000 1.074 195 Q CA -1.387 54.522 55.803 0.176 0.000 0.808 195 Q CB 1.512 30.347 28.738 0.161 0.000 1.327 195 Q HN 0.597 nan 8.270 nan 0.000 0.441 196 R N 1.699 122.288 120.500 0.148 0.000 2.351 196 R HA 0.300 4.640 4.340 0.000 0.000 0.318 196 R C -0.044 176.353 176.300 0.163 0.000 1.055 196 R CA 0.614 56.788 56.100 0.125 0.000 0.968 196 R CB 0.317 30.682 30.300 0.107 0.000 0.974 196 R HN 0.710 nan 8.270 nan 0.000 0.439 197 G N 2.413 111.352 108.800 0.232 0.000 2.634 197 G HA2 0.040 4.000 3.960 0.000 0.000 0.255 197 G HA3 0.040 4.000 3.960 0.000 0.000 0.255 197 G C 0.009 175.015 174.900 0.177 0.000 1.205 197 G CA -0.555 44.740 45.100 0.324 0.000 0.884 197 G HN 0.701 nan 8.290 nan 0.000 0.549 198 K N -0.110 120.369 120.400 0.132 0.000 2.362 198 K HA -0.063 4.257 4.320 0.000 0.000 0.200 198 K C 1.313 177.965 176.600 0.087 0.000 1.046 198 K CA 1.185 57.525 56.287 0.090 0.000 0.952 198 K CB 0.166 32.704 32.500 0.063 0.000 0.753 198 K HN 0.679 nan 8.250 nan 0.000 0.466 199 D N -0.453 120.019 120.400 0.120 0.000 2.319 199 D HA 0.005 4.645 4.640 0.000 0.000 0.230 199 D C 1.136 177.486 176.300 0.084 0.000 1.094 199 D CA 0.727 54.789 54.000 0.105 0.000 0.856 199 D CB 0.323 41.206 40.800 0.138 0.000 0.915 199 D HN 0.268 nan 8.370 nan 0.000 0.517 200 G N 0.688 109.534 108.800 0.076 0.000 2.234 200 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 200 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 200 G C 0.354 175.262 174.900 0.013 0.000 0.987 200 G CA 0.426 45.552 45.100 0.042 0.000 0.625 200 G HN 0.466 nan 8.290 nan 0.000 0.532 201 K N -0.175 120.221 120.400 -0.006 0.000 2.148 201 K HA 0.753 5.073 4.320 0.000 0.000 0.239 201 K C 0.454 176.888 176.600 -0.276 0.000 1.018 201 K CA -0.824 55.382 56.287 -0.135 0.000 0.923 201 K CB 1.158 33.553 32.500 -0.175 0.000 1.117 201 K HN 0.128 nan 8.250 nan 0.000 0.477 202 L N 1.687 122.722 121.223 -0.312 0.000 2.379 202 L HA 0.326 4.666 4.340 0.000 0.000 0.269 202 L C -0.129 176.479 176.870 -0.437 0.000 1.084 202 L CA -0.467 54.252 54.840 -0.201 0.000 0.802 202 L CB 0.694 42.732 42.059 -0.034 0.000 1.175 202 L HN 0.525 nan 8.230 nan 0.000 0.448 203 H N 0.613 119.801 119.070 0.198 0.000 2.996 203 H HA 0.240 4.796 4.556 0.000 0.000 0.368 203 H C -1.028 174.269 175.328 -0.051 0.000 1.185 203 H CA -0.640 55.467 56.048 0.098 0.000 1.160 203 H CB 2.222 32.014 29.762 0.049 0.000 1.820 203 H HN 0.160 nan 8.280 nan 0.000 0.547 204 V N 2.172 122.031 119.914 -0.092 0.000 2.381 204 V HA 0.113 4.233 4.120 0.000 0.000 0.257 204 V C 1.309 177.312 176.094 -0.151 0.000 1.057 204 V CA 0.354 62.421 62.300 -0.389 0.000 1.013 204 V CB 0.048 31.656 31.823 -0.358 0.000 1.069 204 V HN 0.937 nan 8.190 nan 0.000 0.484 205 A N 3.905 126.661 122.820 -0.107 0.000 2.030 205 A HA 0.693 5.013 4.320 0.000 0.000 0.215 205 A C 1.100 178.669 177.584 -0.025 0.000 1.164 205 A CA 1.035 53.063 52.037 -0.016 0.000 0.697 205 A CB 0.152 19.184 19.000 0.054 0.000 0.827 205 A HN 1.204 nan 8.150 nan 0.000 0.457 206 A N -1.348 121.434 122.820 -0.064 0.000 2.511 206 A HA 0.678 4.998 4.320 0.000 0.000 0.293 206 A C -1.287 176.244 177.584 -0.087 0.000 1.098 206 A CA -0.705 51.301 52.037 -0.050 0.000 0.643 206 A CB 0.776 19.769 19.000 -0.012 0.000 1.302 206 A HN 0.090 nan 8.150 nan 0.000 0.446 207 K N 0.204 120.560 120.400 -0.073 0.000 2.498 207 K HA 0.593 4.913 4.320 0.000 0.000 0.254 207 K C -1.594 174.942 176.600 -0.107 0.000 0.933 207 K CA -0.531 55.700 56.287 -0.094 0.000 0.806 207 K CB 2.212 34.673 32.500 -0.065 0.000 1.301 207 K HN 0.533 nan 8.250 nan 0.000 0.432 208 L N 4.623 125.720 121.223 -0.209 0.000 2.270 208 L HA 0.379 4.719 4.340 0.000 0.000 0.286 208 L C -2.018 174.839 176.870 -0.022 0.000 1.059 208 L CA -1.772 52.841 54.840 -0.379 0.000 0.839 208 L CB 0.502 41.946 42.059 -1.026 0.000 1.221 208 L HN 0.330 nan 8.230 nan 0.000 0.431 209 P HA 0.367 nan 4.420 nan 0.000 0.281 209 P C 0.551 177.942 177.300 0.153 0.000 1.264 209 P CA 0.050 63.242 63.100 0.152 0.000 0.824 209 P CB 2.262 34.019 31.700 0.095 0.000 1.092 210 G N 0.003 108.830 108.800 0.046 0.000 2.307 210 G HA2 -0.163 3.797 3.960 0.000 0.000 0.210 210 G HA3 -0.163 3.797 3.960 0.000 0.000 0.210 210 G C -0.175 174.645 174.900 -0.134 0.000 1.005 210 G CA -0.318 44.740 45.100 -0.069 0.000 0.634 210 G HN 0.680 nan 8.290 nan 0.000 0.496 211 H N 1.632 120.713 119.070 0.018 0.000 3.026 211 H HA 0.435 4.991 4.556 0.000 0.000 0.289 211 H C 1.288 176.590 175.328 -0.043 0.000 1.022 211 H CA 0.812 56.846 56.048 -0.022 0.000 1.477 211 H CB 0.875 30.606 29.762 -0.050 0.000 1.510 211 H HN 0.285 nan 8.280 nan 0.000 0.535 212 K N 2.075 122.490 120.400 0.025 0.000 2.404 212 K HA 0.087 4.407 4.320 0.000 0.000 0.194 212 K C 0.135 176.727 176.600 -0.014 0.000 1.023 212 K CA 0.282 56.566 56.287 -0.004 0.000 1.094 212 K CB 0.398 32.883 32.500 -0.025 0.000 0.841 212 K HN 0.680 nan 8.250 nan 0.000 0.523 213 S N -1.103 114.590 115.700 -0.012 0.000 2.680 213 S HA 0.233 4.703 4.470 0.000 0.000 0.276 213 S C -0.869 173.679 174.600 -0.086 0.000 1.189 213 S CA -1.068 57.100 58.200 -0.053 0.000 0.909 213 S CB 0.336 63.498 63.200 -0.063 0.000 1.227 213 S HN 0.024 nan 8.310 nan 0.000 0.501 214 L N 1.434 122.578 121.223 -0.133 0.000 2.667 214 L HA 0.144 4.484 4.340 0.000 0.000 0.278 214 L C -0.255 176.488 176.870 -0.212 0.000 1.217 214 L CA 0.276 55.001 54.840 -0.193 0.000 0.935 214 L CB -0.531 41.405 42.059 -0.206 0.000 1.193 214 L HN 0.483 nan 8.230 nan 0.000 0.493 215 I N 5.201 125.624 120.570 -0.245 0.000 2.363 215 I HA 0.067 4.237 4.170 0.000 0.000 0.292 215 I C 1.210 177.191 176.117 -0.227 0.000 1.075 215 I CA -0.395 60.759 61.300 -0.244 0.000 1.333 215 I CB 0.886 38.677 38.000 -0.348 0.000 1.415 215 I HN 0.637 nan 8.210 nan 0.000 0.502 216 R N 2.971 123.331 120.500 -0.233 0.000 2.153 216 R HA 0.109 4.449 4.340 0.000 0.000 0.218 216 R C 0.541 176.805 176.300 -0.060 0.000 1.072 216 R CA 0.389 56.360 56.100 -0.215 0.000 0.990 216 R CB -0.081 29.949 30.300 -0.450 0.000 0.889 216 R HN 0.627 nan 8.270 nan 0.000 0.452 217 S N -0.032 115.635 115.700 -0.055 0.000 2.548 217 S HA 0.549 5.019 4.470 0.000 0.000 0.278 217 S C -1.147 173.459 174.600 0.009 0.000 1.150 217 S CA -0.930 57.277 58.200 0.012 0.000 0.907 217 S CB 0.926 64.158 63.200 0.054 0.000 1.108 217 S HN 0.215 nan 8.310 nan 0.000 0.459 218 I N 1.084 121.681 120.570 0.045 0.000 2.619 218 I HA 0.860 5.030 4.170 0.000 0.000 0.292 218 I C -0.868 175.347 176.117 0.163 0.000 1.100 218 I CA -0.476 60.865 61.300 0.069 0.000 1.043 218 I CB 2.123 40.132 38.000 0.015 0.000 1.239 218 I HN 0.519 nan 8.210 nan 0.000 0.420 219 S N 6.108 121.955 115.700 0.244 0.000 2.594 219 S HA 0.417 4.887 4.470 0.000 0.000 0.296 219 S C -1.516 173.412 174.600 0.547 0.000 1.124 219 S CA -0.441 58.004 58.200 0.408 0.000 1.011 219 S CB 1.396 64.860 63.200 0.439 0.000 1.016 219 S HN 0.712 nan 8.310 nan 0.000 0.485 220 W N 5.486 126.949 121.300 0.271 0.000 2.322 220 W HA 0.616 5.276 4.660 0.000 0.000 0.307 220 W C 0.012 176.500 176.519 -0.052 0.000 1.220 220 W CA -1.065 56.358 57.345 0.130 0.000 1.210 220 W CB 0.795 30.324 29.460 0.116 0.000 1.223 220 W HN 0.824 nan 8.180 nan 0.000 0.511 221 A N 8.280 130.981 122.820 -0.199 0.000 2.354 221 A HA 0.519 4.839 4.320 0.000 0.000 0.269 221 A C -2.329 175.139 177.584 -0.193 0.000 1.109 221 A CA -1.333 50.233 52.037 -0.784 0.000 0.800 221 A CB 0.054 17.793 19.000 -2.103 0.000 1.045 221 A HN 0.394 nan 8.150 nan 0.000 0.489 222 P HA 0.070 nan 4.420 nan 0.000 0.268 222 P C 0.354 177.596 177.300 -0.096 0.000 1.204 222 P CA 0.311 63.394 63.100 -0.029 0.000 0.768 222 P CB 0.810 32.517 31.700 0.012 0.000 0.842 223 S N 2.163 117.831 115.700 -0.053 0.000 2.552 223 S HA 0.224 4.694 4.470 0.000 0.000 0.246 223 S C 0.530 175.068 174.600 -0.103 0.000 1.019 223 S CA -0.495 57.627 58.200 -0.130 0.000 1.045 223 S CB -0.911 62.225 63.200 -0.107 0.000 0.784 223 S HN 0.289 nan 8.310 nan 0.000 0.453 224 I N 2.623 123.165 120.570 -0.046 0.000 2.769 224 I HA 0.213 4.383 4.170 0.000 0.000 0.285 224 I C 1.505 177.595 176.117 -0.045 0.000 1.173 224 I CA 1.259 62.553 61.300 -0.009 0.000 1.389 224 I CB -0.298 37.714 38.000 0.020 0.000 1.404 224 I HN 0.651 nan 8.210 nan 0.000 0.544 225 G N 5.606 114.381 108.800 -0.043 0.000 2.238 225 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 225 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 225 G C 0.268 175.131 174.900 -0.061 0.000 0.996 225 G CA -0.379 44.699 45.100 -0.037 0.000 0.632 225 G HN 0.595 nan 8.290 nan 0.000 0.503 226 R N -0.551 119.834 120.500 -0.190 0.000 2.939 226 R HA 0.674 5.014 4.340 0.000 0.000 0.254 226 R C 1.014 177.204 176.300 -0.183 0.000 1.123 226 R CA -0.541 55.350 56.100 -0.349 0.000 1.020 226 R CB 0.218 29.856 30.300 -1.103 0.000 1.206 226 R HN 0.570 nan 8.270 nan 0.000 0.491 227 W N -0.202 121.033 121.300 -0.108 0.000 2.996 227 W HA 0.213 4.873 4.660 0.000 0.000 0.270 227 W C -0.064 176.496 176.519 0.069 0.000 1.280 227 W CA -0.500 56.855 57.345 0.017 0.000 1.549 227 W CB -0.242 29.275 29.460 0.095 0.000 1.079 227 W HN 0.466 nan 8.180 nan 0.000 0.629 228 Y N 0.454 120.467 120.300 -0.479 0.000 2.496 228 Y HA 0.678 5.228 4.550 0.000 0.000 0.331 228 Y C 0.233 176.056 175.900 -0.127 0.000 1.140 228 Y CA -2.050 55.897 58.100 -0.254 0.000 1.166 228 Y CB 0.388 38.606 38.460 -0.403 0.000 1.249 228 Y HN -0.196 nan 8.280 nan 0.000 0.479 229 Q N 2.002 121.857 119.800 0.092 0.000 2.226 229 Q HA 0.566 4.906 4.340 0.000 0.000 0.256 229 Q C -1.220 174.779 176.000 -0.002 0.000 0.962 229 Q CA -0.696 55.154 55.803 0.078 0.000 0.887 229 Q CB 2.493 31.410 28.738 0.299 0.000 1.282 229 Q HN 0.856 nan 8.270 nan 0.000 0.449 230 L N 3.183 124.311 121.223 -0.158 0.000 2.406 230 L HA 0.580 4.920 4.340 0.000 0.000 0.272 230 L C -0.492 176.192 176.870 -0.310 0.000 0.980 230 L CA -0.735 54.014 54.840 -0.152 0.000 0.831 230 L CB 1.575 43.571 42.059 -0.106 0.000 1.253 230 L HN 0.597 nan 8.230 nan 0.000 0.406 231 I N 1.119 121.567 120.570 -0.203 0.000 2.468 231 I HA 0.792 4.962 4.170 0.000 0.000 0.285 231 I C -0.490 175.723 176.117 0.160 0.000 1.039 231 I CA -0.467 60.758 61.300 -0.125 0.000 1.074 231 I CB 1.866 39.516 38.000 -0.584 0.000 1.228 231 I HN 0.558 nan 8.210 nan 0.000 0.436 232 A N 4.656 127.695 122.820 0.364 0.000 2.293 232 A HA 0.858 5.178 4.320 0.000 0.000 0.302 232 A C 0.160 177.813 177.584 0.116 0.000 1.119 232 A CA -0.176 51.969 52.037 0.181 0.000 0.823 232 A CB 1.033 20.018 19.000 -0.026 0.000 1.097 232 A HN 0.884 nan 8.150 nan 0.000 0.491 233 T N -1.188 113.424 114.554 0.096 0.000 2.912 233 T HA 0.671 5.022 4.350 0.000 0.000 0.299 233 T C -0.223 174.506 174.700 0.050 0.000 1.052 233 T CA -0.002 62.148 62.100 0.085 0.000 0.996 233 T CB 1.631 70.606 68.868 0.178 0.000 1.070 233 T HN 1.365 nan 8.240 nan 0.000 0.465 234 G N 0.804 109.605 108.800 0.002 0.000 2.468 234 G HA2 0.531 4.491 3.960 0.000 0.000 0.315 234 G HA3 0.531 4.491 3.960 0.000 0.000 0.315 234 G C -0.269 174.590 174.900 -0.069 0.000 1.203 234 G CA -0.616 44.463 45.100 -0.036 0.000 0.962 234 G HN 1.049 nan 8.290 nan 0.000 0.476 235 C N 3.050 122.327 119.300 -0.039 0.000 2.358 235 C HA 0.527 4.987 4.460 0.000 0.000 0.354 235 C C 1.959 176.853 174.990 -0.160 0.000 1.183 235 C CA -0.723 58.260 59.018 -0.059 0.000 2.150 235 C CB 1.477 29.264 27.740 0.078 0.000 2.361 235 C HN 0.903 nan 8.230 nan 0.000 0.535 236 K N 1.000 121.274 120.400 -0.209 0.000 2.362 236 K HA -0.104 4.216 4.320 0.000 0.000 0.200 236 K C 0.863 177.380 176.600 -0.138 0.000 1.046 236 K CA 1.850 57.985 56.287 -0.253 0.000 0.952 236 K CB -0.083 32.265 32.500 -0.253 0.000 0.753 236 K HN 0.868 nan 8.250 nan 0.000 0.466 237 D N -0.756 119.592 120.400 -0.087 0.000 2.323 237 D HA 0.049 4.689 4.640 0.000 0.000 0.239 237 D C 0.921 177.200 176.300 -0.035 0.000 1.129 237 D CA 0.611 54.580 54.000 -0.052 0.000 0.865 237 D CB -0.006 40.770 40.800 -0.040 0.000 0.913 237 D HN 0.315 nan 8.370 nan 0.000 0.517 238 G N 0.046 108.824 108.800 -0.037 0.000 2.184 238 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 238 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 238 G C 0.220 175.140 174.900 0.033 0.000 0.975 238 G CA -0.027 45.078 45.100 0.010 0.000 0.642 238 G HN 0.500 nan 8.290 nan 0.000 0.536 239 R N -0.393 120.105 120.500 -0.004 0.000 2.514 239 R HA 0.682 5.022 4.340 0.000 0.000 0.301 239 R C 0.132 176.419 176.300 -0.022 0.000 0.962 239 R CA -0.844 55.248 56.100 -0.014 0.000 0.882 239 R CB 1.407 31.667 30.300 -0.068 0.000 1.143 239 R HN 0.251 nan 8.270 nan 0.000 0.452 240 I N 2.952 123.499 120.570 -0.038 0.000 2.353 240 I HA 0.393 4.563 4.170 0.000 0.000 0.293 240 I C 0.088 176.107 176.117 -0.164 0.000 0.992 240 I CA -0.556 60.685 61.300 -0.098 0.000 1.268 240 I CB 1.260 39.137 38.000 -0.205 0.000 1.387 240 I HN 0.376 nan 8.210 nan 0.000 0.478 241 R N 6.499 126.933 120.500 -0.110 0.000 2.561 241 R HA 0.668 5.008 4.340 0.000 0.000 0.297 241 R C -1.188 175.056 176.300 -0.093 0.000 0.969 241 R CA -0.697 55.311 56.100 -0.153 0.000 0.879 241 R CB 2.518 32.792 30.300 -0.043 0.000 1.178 241 R HN 0.545 nan 8.270 nan 0.000 0.445 242 I N 3.695 124.100 120.570 -0.276 0.000 2.382 242 I HA 0.324 4.494 4.170 0.000 0.000 0.285 242 I C -0.855 175.144 176.117 -0.197 0.000 1.007 242 I CA -0.564 60.619 61.300 -0.195 0.000 1.142 242 I CB 0.814 38.529 38.000 -0.474 0.000 1.289 242 I HN 0.338 nan 8.210 nan 0.000 0.453 243 F N 5.243 125.123 119.950 -0.117 0.000 2.404 243 F HA 0.404 4.931 4.527 0.000 0.000 0.339 243 F C 0.526 176.267 175.800 -0.099 0.000 1.105 243 F CA -0.713 57.222 58.000 -0.108 0.000 1.087 243 F CB 1.271 40.202 39.000 -0.116 0.000 1.143 243 F HN 0.312 nan 8.300 nan 0.000 0.491 244 K N 4.976 125.420 120.400 0.073 0.000 2.293 244 K HA 0.576 4.896 4.320 0.000 0.000 0.267 244 K C -1.264 175.376 176.600 0.066 0.000 1.010 244 K CA -0.312 56.007 56.287 0.053 0.000 0.875 244 K CB 0.485 32.959 32.500 -0.043 0.000 1.106 244 K HN 0.654 nan 8.250 nan 0.000 0.450 245 I N 4.021 124.632 120.570 0.068 0.000 2.330 245 I HA 0.205 4.375 4.170 0.000 0.000 0.289 245 I C -0.517 175.695 176.117 0.160 0.000 1.001 245 I CA -0.618 60.730 61.300 0.081 0.000 1.193 245 I CB 1.909 39.915 38.000 0.011 0.000 1.345 245 I HN 0.493 nan 8.210 nan 0.000 0.461 246 T N 4.601 119.255 114.554 0.168 0.000 2.792 246 T HA 0.354 4.704 4.350 0.000 0.000 0.280 246 T C -0.435 174.380 174.700 0.192 0.000 0.990 246 T CA -0.861 61.377 62.100 0.230 0.000 0.960 246 T CB 1.215 70.236 68.868 0.256 0.000 0.939 246 T HN 0.622 nan 8.240 nan 0.000 0.439 247 E N 2.687 123.009 120.200 0.204 0.000 2.134 247 E HA 0.603 4.953 4.350 0.000 0.000 0.278 247 E C -0.559 176.126 176.600 0.141 0.000 0.959 247 E CA -0.987 55.508 56.400 0.159 0.000 0.783 247 E CB 1.812 31.607 29.700 0.157 0.000 1.095 247 E HN 0.482 nan 8.360 nan 0.000 0.399 291 N N 1.518 120.257 118.700 0.065 0.000 2.424 291 N HA 0.529 5.269 4.740 0.000 0.000 0.271 291 N C -1.172 174.382 175.510 0.073 0.000 0.985 291 N CA -0.324 52.760 53.050 0.056 0.000 0.921 291 N CB 0.866 39.377 38.487 0.041 0.000 1.149 291 N HN 0.460 nan 8.380 nan 0.000 0.492 292 L N 1.492 122.760 121.223 0.075 0.000 2.305 292 L HA 0.337 4.677 4.340 0.000 0.000 0.281 292 L C 0.841 177.755 176.870 0.073 0.000 1.085 292 L CA -0.405 54.489 54.840 0.091 0.000 0.813 292 L CB 0.935 43.055 42.059 0.101 0.000 1.157 292 L HN 0.304 nan 8.230 nan 0.000 0.436 293 Q N 2.934 122.785 119.800 0.084 0.000 2.290 293 Q HA 0.514 4.854 4.340 0.000 0.000 0.259 293 Q C -1.513 174.530 176.000 0.072 0.000 0.941 293 Q CA -0.615 55.230 55.803 0.070 0.000 0.912 293 Q CB 1.947 30.730 28.738 0.075 0.000 1.244 293 Q HN 0.490 nan 8.270 nan 0.000 0.441 294 V N 3.827 123.779 119.914 0.064 0.000 2.495 294 V HA 0.463 4.583 4.120 0.000 0.000 0.298 294 V C -0.485 175.653 176.094 0.073 0.000 1.031 294 V CA -0.675 61.676 62.300 0.084 0.000 0.871 294 V CB 1.730 33.614 31.823 0.101 0.000 0.988 294 V HN 0.856 nan 8.190 nan 0.000 0.432 295 E N 2.545 122.781 120.200 0.060 0.000 2.320 295 E HA 0.633 4.984 4.350 0.000 0.000 0.264 295 E C -1.434 175.099 176.600 -0.111 0.000 0.923 295 E CA -1.091 55.297 56.400 -0.019 0.000 0.796 295 E CB 2.873 32.546 29.700 -0.045 0.000 1.262 295 E HN 0.488 nan 8.360 nan 0.000 0.428 296 L N 2.808 123.885 121.223 -0.243 0.000 2.337 296 L HA 0.272 4.612 4.340 0.000 0.000 0.269 296 L C -0.187 176.479 176.870 -0.340 0.000 1.018 296 L CA 0.095 54.626 54.840 -0.516 0.000 0.876 296 L CB 0.241 41.975 42.059 -0.542 0.000 1.236 296 L HN 0.698 nan 8.230 nan 0.000 0.436 297 L N 1.277 122.331 121.223 -0.281 0.000 1.950 297 L HA 0.028 4.368 4.340 0.000 0.000 0.210 297 L C 0.773 177.546 176.870 -0.161 0.000 1.079 297 L CA 1.000 55.753 54.840 -0.146 0.000 0.754 297 L CB -0.083 41.960 42.059 -0.027 0.000 0.889 297 L HN 0.596 nan 8.230 nan 0.000 0.433 298 S N -1.596 113.968 115.700 -0.226 0.000 2.648 298 S HA 0.436 4.906 4.470 0.000 0.000 0.305 298 S C -0.772 173.559 174.600 -0.448 0.000 1.094 298 S CA -0.573 57.454 58.200 -0.289 0.000 0.983 298 S CB 2.381 65.498 63.200 -0.138 0.000 1.101 298 S HN 0.176 nan 8.310 nan 0.000 0.514 299 E N 1.030 120.861 120.200 -0.616 0.000 2.307 299 E HA 0.267 4.617 4.350 0.000 0.000 0.280 299 E C -1.901 174.278 176.600 -0.702 0.000 0.900 299 E CA -0.461 55.629 56.400 -0.516 0.000 0.790 299 E CB 0.871 30.346 29.700 -0.375 0.000 1.261 299 E HN 0.690 nan 8.360 nan 0.000 0.405 300 H N 2.650 121.572 119.070 -0.246 0.000 2.637 300 H HA 0.193 4.750 4.556 0.000 0.000 0.363 300 H C -0.426 174.862 175.328 -0.066 0.000 1.131 300 H CA -0.488 55.457 56.048 -0.172 0.000 1.183 300 H CB 1.855 31.395 29.762 -0.371 0.000 1.637 300 H HN 0.627 nan 8.280 nan 0.000 0.531 301 D N 0.724 121.193 120.400 0.115 0.000 2.469 301 D HA -0.023 4.617 4.640 0.000 0.000 0.213 301 D C -0.103 176.269 176.300 0.120 0.000 1.135 301 D CA -0.101 53.955 54.000 0.093 0.000 0.834 301 D CB 0.267 41.092 40.800 0.042 0.000 1.009 301 D HN 0.306 nan 8.370 nan 0.000 0.507 302 D N 1.272 121.761 120.400 0.149 0.000 2.244 302 D HA -0.227 4.413 4.640 0.000 0.000 0.197 302 D C 1.680 177.968 176.300 -0.020 0.000 1.006 302 D CA 1.265 55.302 54.000 0.063 0.000 0.888 302 D CB -0.236 40.606 40.800 0.071 0.000 0.912 302 D HN 0.411 nan 8.370 nan 0.000 0.452 303 H N 0.179 119.330 119.070 0.135 0.000 2.462 303 H HA 0.029 4.585 4.556 0.000 0.000 0.292 303 H C 0.311 175.681 175.328 0.071 0.000 1.049 303 H CA 0.892 57.001 56.048 0.101 0.000 1.334 303 H CB -0.027 29.799 29.762 0.107 0.000 1.404 303 H HN 0.089 nan 8.280 nan 0.000 0.544 304 N N 0.734 119.531 118.700 0.161 0.000 2.586 304 N HA -0.143 4.597 4.740 0.000 0.000 0.282 304 N C 0.388 175.962 175.510 0.106 0.000 1.171 304 N CA 1.452 54.563 53.050 0.102 0.000 0.733 304 N CB -1.094 37.437 38.487 0.075 0.000 0.910 304 N HN 0.763 nan 8.380 nan 0.000 0.548 305 G N -0.123 108.732 108.800 0.091 0.000 2.339 305 G HA2 0.038 3.998 3.960 0.000 0.000 0.381 305 G HA3 0.038 3.998 3.960 0.000 0.000 0.381 305 G C -1.151 173.771 174.900 0.036 0.000 1.400 305 G CA -0.980 44.163 45.100 0.072 0.000 1.002 305 G HN 0.253 nan 8.290 nan 0.000 0.633 306 E N -0.759 119.431 120.200 -0.018 0.000 2.529 306 E HA 0.241 4.591 4.350 0.000 0.000 0.259 306 E C 0.156 176.647 176.600 -0.181 0.000 0.966 306 E CA 0.138 56.424 56.400 -0.190 0.000 0.937 306 E CB 1.246 30.694 29.700 -0.421 0.000 0.923 306 E HN 0.328 nan 8.360 nan 0.000 0.468 307 V N 4.712 124.487 119.914 -0.232 0.000 2.320 307 V HA 0.007 4.127 4.120 0.000 0.000 0.265 307 V C 0.160 176.133 176.094 -0.202 0.000 1.048 307 V CA -0.240 61.939 62.300 -0.202 0.000 0.865 307 V CB 0.059 31.812 31.823 -0.117 0.000 1.043 307 V HN 0.799 nan 8.190 nan 0.000 0.474 308 W N 2.637 123.871 121.300 -0.110 0.000 2.476 308 W HA 0.102 4.762 4.660 -0.000 0.000 0.281 308 W C 1.352 177.845 176.519 -0.043 0.000 1.230 308 W CA 0.637 57.946 57.345 -0.060 0.000 1.287 308 W CB 0.387 29.814 29.460 -0.054 0.000 1.108 308 W HN 0.550 nan 8.180 nan 0.000 0.567 309 S N -0.008 115.786 115.700 0.157 0.000 2.614 309 S HA 0.604 5.074 4.470 0.000 0.000 0.288 309 S C -1.395 173.234 174.600 0.049 0.000 1.137 309 S CA -0.730 57.533 58.200 0.105 0.000 0.992 309 S CB 1.082 64.344 63.200 0.104 0.000 1.026 309 S HN -0.246 nan 8.310 nan 0.000 0.486 310 V N 4.545 124.480 119.914 0.036 0.000 2.483 310 V HA 0.795 4.915 4.120 0.000 0.000 0.297 310 V C -0.186 175.901 176.094 -0.011 0.000 1.027 310 V CA -0.333 61.954 62.300 -0.022 0.000 0.855 310 V CB 1.592 33.381 31.823 -0.057 0.000 0.995 310 V HN 1.028 nan 8.190 nan 0.000 0.424 311 S N 3.891 119.559 115.700 -0.054 0.000 2.595 311 S HA 0.799 5.269 4.470 0.000 0.000 0.281 311 S C -1.520 173.042 174.600 -0.063 0.000 1.117 311 S CA -0.752 57.468 58.200 0.034 0.000 0.873 311 S CB 1.800 65.076 63.200 0.127 0.000 1.108 311 S HN 0.490 nan 8.310 nan 0.000 0.477 312 W N 1.089 122.490 121.300 0.169 0.000 2.647 312 W HA 0.552 5.212 4.660 0.000 0.000 0.353 312 W C 0.703 177.312 176.519 0.150 0.000 1.080 312 W CA -0.419 57.028 57.345 0.169 0.000 1.208 312 W CB 1.019 30.585 29.460 0.176 0.000 1.396 312 W HN 0.770 nan 8.180 nan 0.000 0.573 313 N N 0.873 119.868 118.700 0.492 0.000 2.235 313 N HA -0.066 4.674 4.740 0.000 0.000 0.231 313 N C 0.792 176.440 175.510 0.229 0.000 1.330 313 N CA 0.079 53.308 53.050 0.298 0.000 0.898 313 N CB 0.488 39.154 38.487 0.299 0.000 1.151 313 N HN 0.510 nan 8.380 nan 0.000 0.472 314 L N 0.179 121.477 121.223 0.125 0.000 2.131 314 L HA 0.082 4.422 4.340 0.000 0.000 0.206 314 L C 1.761 178.671 176.870 0.067 0.000 1.087 314 L CA 2.182 57.058 54.840 0.060 0.000 0.767 314 L CB -1.402 40.644 42.059 -0.021 0.000 0.917 314 L HN 0.765 nan 8.230 nan 0.000 0.441 315 T N -3.701 110.902 114.554 0.082 0.000 3.107 315 T HA 0.358 4.708 4.350 0.000 0.000 0.249 315 T C 1.385 176.130 174.700 0.076 0.000 1.096 315 T CA 0.168 62.308 62.100 0.067 0.000 1.012 315 T CB -0.582 68.323 68.868 0.063 0.000 0.977 315 T HN 0.818 nan 8.240 nan 0.000 0.527 316 G N 0.612 109.497 108.800 0.142 0.000 2.273 316 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 316 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 316 G C 0.556 175.588 174.900 0.219 0.000 1.047 316 G CA 0.570 45.748 45.100 0.129 0.000 0.869 316 G HN 0.526 nan 8.290 nan 0.000 0.502 317 T N -0.569 114.153 114.554 0.281 0.000 3.023 317 T HA 0.383 4.733 4.350 0.000 0.000 0.249 317 T C 1.085 175.993 174.700 0.347 0.000 1.050 317 T CA 0.840 63.090 62.100 0.249 0.000 1.088 317 T CB 0.238 69.196 68.868 0.149 0.000 0.946 317 T HN 0.429 nan 8.240 nan 0.000 0.480 318 I N 1.784 122.594 120.570 0.400 0.000 2.509 318 I HA 0.511 4.681 4.170 0.000 0.000 0.293 318 I C -1.331 174.993 176.117 0.345 0.000 1.020 318 I CA -1.195 60.313 61.300 0.346 0.000 1.088 318 I CB 2.329 40.454 38.000 0.208 0.000 1.267 318 I HN -0.005 nan 8.210 nan 0.000 0.430 319 L N 5.825 127.155 121.223 0.178 0.000 2.346 319 L HA 0.684 5.024 4.340 0.000 0.000 0.274 319 L C -0.213 176.681 176.870 0.039 0.000 1.007 319 L CA 0.082 54.754 54.840 -0.280 0.000 0.818 319 L CB 1.937 43.538 42.059 -0.763 0.000 1.284 319 L HN 0.702 nan 8.230 nan 0.000 0.424 320 S N 2.132 117.798 115.700 -0.057 0.000 2.513 320 S HA 0.938 5.408 4.470 0.000 0.000 0.299 320 S C -0.751 173.920 174.600 0.118 0.000 1.087 320 S CA -0.141 58.120 58.200 0.102 0.000 1.012 320 S CB 1.511 64.755 63.200 0.072 0.000 1.044 320 S HN 0.964 nan 8.310 nan 0.000 0.485 321 S N 1.158 117.021 115.700 0.271 0.000 2.541 321 S HA 0.907 5.377 4.470 0.000 0.000 0.280 321 S C -0.630 174.091 174.600 0.201 0.000 1.112 321 S CA -0.815 57.540 58.200 0.259 0.000 0.925 321 S CB 1.358 64.850 63.200 0.487 0.000 1.067 321 S HN 1.660 nan 8.310 nan 0.000 0.479 322 A N 1.362 124.163 122.820 -0.031 0.000 2.475 322 A HA 1.043 5.363 4.320 0.000 0.000 0.301 322 A C 0.113 177.547 177.584 -0.249 0.000 1.059 322 A CA -0.380 51.603 52.037 -0.091 0.000 0.710 322 A CB 1.493 20.504 19.000 0.018 0.000 1.288 322 A HN 1.758 nan 8.150 nan 0.000 0.408 323 G N -0.565 108.109 108.800 -0.211 0.000 2.731 323 G HA2 0.476 4.436 3.960 0.000 0.000 0.309 323 G HA3 0.476 4.436 3.960 0.000 0.000 0.309 323 G C -0.445 174.530 174.900 0.125 0.000 1.273 323 G CA 0.041 45.121 45.100 -0.033 0.000 0.798 323 G HN 0.405 nan 8.290 nan 0.000 0.509 324 D N 0.873 121.390 120.400 0.195 0.000 2.116 324 D HA -0.137 4.503 4.640 0.000 0.000 0.193 324 D C 1.962 178.330 176.300 0.114 0.000 0.998 324 D CA 1.736 55.835 54.000 0.165 0.000 0.836 324 D CB -0.180 40.719 40.800 0.164 0.000 0.951 324 D HN 0.585 nan 8.370 nan 0.000 0.449 325 D N 0.591 121.075 120.400 0.141 0.000 2.417 325 D HA -0.094 4.546 4.640 0.000 0.000 0.225 325 D C 1.351 177.712 176.300 0.101 0.000 0.983 325 D CA 1.152 55.230 54.000 0.129 0.000 0.949 325 D CB -0.739 40.166 40.800 0.175 0.000 0.879 325 D HN 0.298 nan 8.370 nan 0.000 0.520 326 G N 0.240 109.092 108.800 0.087 0.000 2.249 326 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 326 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 326 G C -0.050 174.888 174.900 0.062 0.000 1.036 326 G CA 0.526 45.655 45.100 0.049 0.000 0.824 326 G HN 0.542 nan 8.290 nan 0.000 0.504 327 K N -1.261 119.212 120.400 0.121 0.000 2.443 327 K HA 0.711 5.031 4.320 0.000 0.000 0.251 327 K C -0.638 176.084 176.600 0.203 0.000 0.972 327 K CA -1.007 55.358 56.287 0.129 0.000 0.833 327 K CB 2.975 35.544 32.500 0.114 0.000 1.317 327 K HN 0.047 nan 8.250 nan 0.000 0.441 328 V N 2.385 122.376 119.914 0.128 0.000 2.444 328 V HA 0.449 4.569 4.120 0.000 0.000 0.294 328 V C -0.525 175.603 176.094 0.056 0.000 1.022 328 V CA -0.857 61.522 62.300 0.132 0.000 0.850 328 V CB 1.468 33.328 31.823 0.063 0.000 0.992 328 V HN 0.645 nan 8.190 nan 0.000 0.426 329 R N 4.322 124.864 120.500 0.070 0.000 2.664 329 R HA 0.788 5.128 4.340 0.000 0.000 0.286 329 R C -1.303 174.819 176.300 -0.295 0.000 0.967 329 R CA -0.761 55.196 56.100 -0.239 0.000 0.933 329 R CB 2.127 32.142 30.300 -0.475 0.000 1.146 329 R HN 0.550 nan 8.270 nan 0.000 0.468 330 L N 1.987 122.922 121.223 -0.480 0.000 2.346 330 L HA 0.565 4.905 4.340 0.000 0.000 0.276 330 L C -1.247 175.359 176.870 -0.440 0.000 1.006 330 L CA -0.763 53.916 54.840 -0.268 0.000 0.817 330 L CB 1.274 43.271 42.059 -0.104 0.000 1.272 330 L HN 0.495 nan 8.230 nan 0.000 0.421 331 W N 2.344 123.660 121.300 0.026 0.000 2.785 331 W HA 0.615 5.275 4.660 -0.000 0.000 0.333 331 W C -0.298 176.340 176.519 0.199 0.000 1.062 331 W CA -0.663 56.743 57.345 0.103 0.000 1.233 331 W CB 1.367 30.916 29.460 0.148 0.000 1.413 331 W HN 0.185 nan 8.180 nan 0.000 0.489 332 K N 1.337 121.922 120.400 0.307 0.000 2.306 332 K HA 0.898 5.218 4.320 0.000 0.000 0.236 332 K C -0.560 175.906 176.600 -0.222 0.000 1.013 332 K CA -1.157 55.196 56.287 0.111 0.000 0.857 332 K CB 2.141 34.676 32.500 0.058 0.000 1.214 332 K HN 0.551 nan 8.250 nan 0.000 0.449 333 A N 0.764 123.300 122.820 -0.474 0.000 2.312 333 A HA 0.481 4.801 4.320 0.000 0.000 0.328 333 A C 0.107 177.547 177.584 -0.240 0.000 1.158 333 A CA -0.520 51.066 52.037 -0.752 0.000 0.821 333 A CB 0.650 19.101 19.000 -0.916 0.000 1.170 333 A HN 0.740 nan 8.150 nan 0.000 0.490 334 T N -1.240 113.233 114.554 -0.134 0.000 2.810 334 T HA 0.255 4.605 4.350 0.000 0.000 0.277 334 T C 0.887 175.635 174.700 0.081 0.000 0.973 334 T CA 0.083 62.192 62.100 0.015 0.000 0.949 334 T CB 0.098 69.000 68.868 0.056 0.000 1.075 334 T HN 0.501 nan 8.240 nan 0.000 0.537 335 Y N 1.043 121.336 120.300 -0.010 0.000 2.333 335 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 335 Y C 2.627 178.537 175.900 0.017 0.000 1.144 335 Y CA 1.613 59.719 58.100 0.010 0.000 1.228 335 Y CB -0.477 37.994 38.460 0.018 0.000 0.985 335 Y HN 0.744 nan 8.280 nan 0.000 0.542 336 S N -1.521 114.221 115.700 0.070 0.000 2.577 336 S HA 0.116 4.586 4.470 0.000 0.000 0.219 336 S C 0.766 175.356 174.600 -0.017 0.000 0.962 336 S CA 0.360 58.562 58.200 0.003 0.000 0.921 336 S CB -0.309 62.917 63.200 0.043 0.000 0.789 336 S HN 0.519 nan 8.310 nan 0.000 0.497 337 N N 1.029 119.714 118.700 -0.026 0.000 2.800 337 N HA -0.183 4.558 4.740 0.000 0.000 0.250 337 N C -0.372 175.177 175.510 0.065 0.000 1.078 337 N CA 1.281 54.313 53.050 -0.030 0.000 0.804 337 N CB -1.403 37.047 38.487 -0.061 0.000 1.135 337 N HN 0.910 nan 8.380 nan 0.000 0.565 338 E N -0.589 119.658 120.200 0.078 0.000 2.319 338 E HA 0.485 4.835 4.350 0.000 0.000 0.268 338 E C -0.661 176.080 176.600 0.235 0.000 1.050 338 E CA -0.408 56.109 56.400 0.195 0.000 0.878 338 E CB 0.397 30.180 29.700 0.138 0.000 1.066 338 E HN 0.092 nan 8.360 nan 0.000 0.406 339 F N 2.400 122.462 119.950 0.186 0.000 2.404 339 F HA 0.439 4.966 4.527 0.000 0.000 0.339 339 F C 0.353 176.343 175.800 0.315 0.000 1.105 339 F CA -0.564 57.585 58.000 0.249 0.000 1.087 339 F CB 1.523 40.653 39.000 0.216 0.000 1.143 339 F HN 0.327 nan 8.300 nan 0.000 0.491 340 K N 1.679 122.309 120.400 0.383 0.000 2.208 340 K HA 0.593 4.913 4.320 0.000 0.000 0.247 340 K C -0.719 176.037 176.600 0.259 0.000 0.953 340 K CA -0.493 55.962 56.287 0.281 0.000 0.837 340 K CB 1.686 34.264 32.500 0.131 0.000 1.131 340 K HN 0.788 nan 8.250 nan 0.000 0.431 344 V N 1.808 121.625 119.914 -0.162 0.000 2.447 344 V HA 0.502 4.622 4.120 0.000 0.000 0.292 344 V C -0.970 175.077 176.094 -0.078 0.000 1.021 344 V CA -0.441 61.773 62.300 -0.145 0.000 0.850 344 V CB 1.030 32.761 31.823 -0.155 0.000 1.005 344 V HN 0.835 nan 8.190 nan 0.000 0.426 345 I N 3.539 124.079 120.570 -0.050 0.000 2.331 345 I HA 0.457 4.627 4.170 0.000 0.000 0.292 345 I C 0.541 176.653 176.117 -0.008 0.000 0.998 345 I CA 0.182 61.468 61.300 -0.023 0.000 1.267 345 I CB 1.815 39.809 38.000 -0.010 0.000 1.386 345 I HN 0.571 nan 8.210 nan 0.000 0.476 346 T N 4.614 119.163 114.554 -0.008 0.000 2.794 346 T HA 0.606 4.956 4.350 0.000 0.000 0.280 346 T C 0.695 175.393 174.700 -0.003 0.000 0.987 346 T CA -0.428 61.672 62.100 -0.000 0.000 0.993 346 T CB 1.191 70.056 68.868 -0.004 0.000 0.939 346 T HN 0.695 nan 8.240 nan 0.000 0.449 347 A N 4.276 127.096 122.820 -0.001 0.000 2.275 347 A HA 0.278 4.598 4.320 0.000 0.000 0.212 347 A C 1.013 178.588 177.584 -0.014 0.000 1.201 347 A CA 0.036 52.064 52.037 -0.014 0.000 0.843 347 A CB -0.112 18.874 19.000 -0.023 0.000 0.873 347 A HN 0.822 nan 8.150 nan 0.000 0.492 348 Q N 0.180 119.977 119.800 -0.006 0.000 2.373 348 Q HA 0.307 4.647 4.340 0.000 0.000 0.255 348 Q C 0.054 176.049 176.000 -0.009 0.000 0.980 348 Q CA 0.087 55.887 55.803 -0.006 0.000 0.882 348 Q CB 0.745 29.484 28.738 0.002 0.000 1.249 348 Q HN 0.651 nan 8.270 nan 0.000 0.438 349 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 349 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 349 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 349 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481