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 2cdc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG ADREIVNGKL DATA SEQUENCE XXXXXXXGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.289 32.600 -0.518 0.000 1.302 2 K N 2.736 123.161 120.400 0.041 0.000 2.401 2 K HA 0.650 4.970 4.320 -0.001 0.000 0.278 2 K C -1.023 175.695 176.600 0.197 0.000 1.018 2 K CA 0.446 56.811 56.287 0.130 0.000 0.981 2 K CB 0.741 33.375 32.500 0.223 0.000 0.933 2 K HN 0.655 nan 8.250 nan 0.000 0.477 3 A N 4.541 127.451 122.820 0.150 0.000 2.604 3 A HA 0.464 4.784 4.320 -0.001 0.000 0.295 3 A C -1.183 176.471 177.584 0.116 0.000 1.067 3 A CA -0.873 51.271 52.037 0.179 0.000 0.683 3 A CB 0.857 19.892 19.000 0.058 0.000 1.281 3 A HN 0.700 nan 8.150 nan 0.000 0.407 4 I N 2.613 123.278 120.570 0.158 0.000 2.304 4 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 4 I C -0.250 175.902 176.117 0.058 0.000 1.018 4 I CA -0.262 61.087 61.300 0.081 0.000 1.260 4 I CB 0.755 38.818 38.000 0.105 0.000 1.390 4 I HN 0.618 nan 8.210 nan 0.000 0.475 5 I N 5.672 126.247 120.570 0.009 0.000 2.740 5 I HA 0.862 5.031 4.170 -0.001 0.000 0.303 5 I C -0.518 175.621 176.117 0.038 0.000 1.044 5 I CA -0.864 60.456 61.300 0.032 0.000 1.064 5 I CB 2.122 40.055 38.000 -0.112 0.000 1.249 5 I HN 0.331 nan 8.210 nan 0.000 0.433 6 V N 1.730 121.698 119.914 0.090 0.000 3.141 6 V HA 0.653 4.772 4.120 -0.001 0.000 0.312 6 V C -0.621 175.534 176.094 0.101 0.000 1.157 6 V CA -0.946 61.397 62.300 0.070 0.000 1.041 6 V CB 1.994 33.850 31.823 0.055 0.000 1.071 6 V HN 0.851 nan 8.190 nan 0.000 0.441 7 K N 2.087 122.529 120.400 0.069 0.000 2.842 7 K HA 0.416 4.735 4.320 -0.001 0.000 0.176 7 K C -2.867 173.756 176.600 0.039 0.000 1.080 7 K CA -1.428 54.901 56.287 0.069 0.000 0.954 7 K CB 1.266 33.808 32.500 0.070 0.000 1.203 7 K HN 0.594 nan 8.250 nan 0.000 0.611 8 P HA 0.021 nan 4.420 nan 0.000 0.266 8 P C -1.893 175.413 177.300 0.010 0.000 1.195 8 P CA -0.671 62.439 63.100 0.016 0.000 0.768 8 P CB 0.389 32.097 31.700 0.014 0.000 0.838 9 P HA 0.101 nan 4.420 nan 0.000 0.257 9 P C -0.179 177.122 177.300 0.002 0.000 1.281 9 P CA 0.053 63.152 63.100 -0.003 0.000 0.826 9 P CB 0.200 31.894 31.700 -0.010 0.000 1.237 10 N N 0.916 119.621 118.700 0.008 0.000 2.453 10 N HA 0.310 5.050 4.740 -0.001 0.000 0.253 10 N C 0.250 175.766 175.510 0.010 0.000 1.252 10 N CA -0.002 53.054 53.050 0.009 0.000 0.917 10 N CB 0.345 38.840 38.487 0.012 0.000 1.117 10 N HN 0.084 nan 8.380 nan 0.000 0.442 11 A N 0.472 123.297 122.820 0.008 0.000 2.304 11 A HA 0.773 5.093 4.320 -0.001 0.000 0.271 11 A C 0.608 178.198 177.584 0.010 0.000 1.091 11 A CA 0.326 52.369 52.037 0.009 0.000 0.812 11 A CB -0.055 18.949 19.000 0.007 0.000 1.056 11 A HN 0.834 nan 8.150 nan 0.000 0.489 12 G N -1.821 106.985 108.800 0.010 0.000 2.465 12 G HA2 0.475 4.434 3.960 -0.001 0.000 0.681 12 G HA3 0.475 4.434 3.960 -0.001 0.000 0.681 12 G C -1.210 173.695 174.900 0.008 0.000 1.340 12 G CA -0.086 45.018 45.100 0.007 0.000 0.884 12 G HN 2.102 nan 8.290 nan 0.000 0.650 13 V N 1.173 121.088 119.914 0.001 0.000 2.851 13 V HA 0.825 4.944 4.120 -0.001 0.000 0.307 13 V C -0.713 175.371 176.094 -0.016 0.000 1.129 13 V CA -0.513 61.787 62.300 -0.000 0.000 0.932 13 V CB 1.990 33.818 31.823 0.008 0.000 1.024 13 V HN 1.059 nan 8.190 nan 0.000 0.426 14 Q N 3.858 123.640 119.800 -0.029 0.000 2.375 14 Q HA 0.716 5.055 4.340 -0.001 0.000 0.271 14 Q C -1.525 174.445 176.000 -0.050 0.000 1.074 14 Q CA -0.820 54.954 55.803 -0.048 0.000 0.808 14 Q CB 2.999 31.693 28.738 -0.074 0.000 1.327 14 Q HN 0.599 nan 8.270 nan 0.000 0.441 15 V N 3.059 122.942 119.914 -0.052 0.000 2.313 15 V HA 0.466 4.586 4.120 -0.001 0.000 0.278 15 V C -0.403 175.656 176.094 -0.058 0.000 1.017 15 V CA -0.363 61.905 62.300 -0.052 0.000 0.823 15 V CB 0.460 32.240 31.823 -0.072 0.000 1.010 15 V HN 0.753 nan 8.190 nan 0.000 0.443 16 K N 1.835 122.199 120.400 -0.061 0.000 2.507 16 K HA 0.642 4.962 4.320 -0.001 0.000 0.284 16 K C -1.343 175.222 176.600 -0.057 0.000 1.038 16 K CA -1.089 55.160 56.287 -0.064 0.000 0.903 16 K CB 1.620 34.066 32.500 -0.089 0.000 1.531 16 K HN 0.306 nan 8.250 nan 0.000 0.430 17 D N 0.908 121.279 120.400 -0.049 0.000 2.351 17 D HA 0.317 4.956 4.640 -0.001 0.000 0.251 17 D C -0.750 175.502 176.300 -0.079 0.000 1.137 17 D CA -0.222 53.754 54.000 -0.039 0.000 0.879 17 D CB 1.193 41.985 40.800 -0.014 0.000 1.181 17 D HN 0.571 nan 8.370 nan 0.000 0.448 18 V N 0.915 120.783 119.914 -0.076 0.000 2.962 18 V HA 0.472 4.592 4.120 -0.001 0.000 0.313 18 V C -0.411 175.679 176.094 -0.005 0.000 1.099 18 V CA -1.209 61.045 62.300 -0.075 0.000 0.971 18 V CB 1.783 33.527 31.823 -0.132 0.000 1.028 18 V HN 0.489 nan 8.190 nan 0.000 0.430 19 D N 1.990 122.418 120.400 0.046 0.000 2.382 19 D HA 0.104 4.744 4.640 -0.001 0.000 0.259 19 D C 1.060 177.389 176.300 0.048 0.000 1.224 19 D CA 0.541 54.573 54.000 0.053 0.000 0.894 19 D CB 1.349 42.190 40.800 0.069 0.000 1.127 19 D HN 0.740 nan 8.370 nan 0.000 0.487 20 E N 2.643 122.853 120.200 0.018 0.000 2.118 20 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 20 E C 1.502 178.121 176.600 0.032 0.000 0.992 20 E CA 1.278 57.675 56.400 -0.006 0.000 0.804 20 E CB 0.135 29.866 29.700 0.051 0.000 0.741 20 E HN 0.563 nan 8.360 nan 0.000 0.458 21 K N 0.656 121.084 120.400 0.047 0.000 2.280 21 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 21 K C 1.598 178.202 176.600 0.006 0.000 1.047 21 K CA 0.787 57.094 56.287 0.033 0.000 0.942 21 K CB 0.036 32.556 32.500 0.033 0.000 0.739 21 K HN 0.013 nan 8.250 nan 0.000 0.457 22 K N 0.665 121.073 120.400 0.014 0.000 2.444 22 K HA 0.115 4.434 4.320 -0.001 0.000 0.193 22 K C 0.308 176.861 176.600 -0.079 0.000 1.024 22 K CA 0.275 56.549 56.287 -0.021 0.000 1.077 22 K CB 0.166 32.691 32.500 0.040 0.000 0.833 22 K HN 0.128 nan 8.250 nan 0.000 0.517 23 L N 1.749 122.942 121.223 -0.051 0.000 2.322 23 L HA 0.227 4.567 4.340 -0.001 0.000 0.279 23 L C -0.194 176.601 176.870 -0.125 0.000 1.036 23 L CA -0.966 53.823 54.840 -0.085 0.000 0.807 23 L CB 1.061 43.087 42.059 -0.056 0.000 1.226 23 L HN -0.060 nan 8.230 nan 0.000 0.433 24 D N 1.467 121.753 120.400 -0.190 0.000 2.425 24 D HA 0.101 4.741 4.640 -0.001 0.000 0.247 24 D C -0.002 175.968 176.300 -0.550 0.000 1.147 24 D CA 0.320 54.131 54.000 -0.316 0.000 0.879 24 D CB 1.509 42.150 40.800 -0.265 0.000 1.179 24 D HN 0.382 nan 8.370 nan 0.000 0.456 25 S N 1.747 117.175 115.700 -0.453 0.000 2.501 25 S HA 0.375 4.844 4.470 -0.001 0.000 0.301 25 S C -0.391 173.969 174.600 -0.400 0.000 1.096 25 S CA -0.592 57.401 58.200 -0.345 0.000 1.063 25 S CB 0.512 63.659 63.200 -0.088 0.000 1.042 25 S HN 0.331 nan 8.310 nan 0.000 0.494 26 Y N 2.632 123.062 120.300 0.216 0.000 2.500 26 Y HA 0.518 5.067 4.550 -0.001 0.000 0.246 26 Y C 1.255 177.258 175.900 0.172 0.000 1.146 26 Y CA 0.015 58.221 58.100 0.176 0.000 1.230 26 Y CB 0.638 39.216 38.460 0.198 0.000 1.214 26 Y HN 0.905 nan 8.280 nan 0.000 0.526 27 G N -0.250 108.690 108.800 0.233 0.000 2.356 27 G HA2 0.176 4.136 3.960 -0.001 0.000 0.281 27 G HA3 0.176 4.136 3.960 -0.001 0.000 0.281 27 G C -0.224 174.718 174.900 0.071 0.000 1.246 27 G CA -0.757 44.429 45.100 0.143 0.000 0.889 27 G HN -0.091 nan 8.290 nan 0.000 0.486 28 K N -0.721 119.677 120.400 -0.004 0.000 2.354 28 K HA 0.362 4.681 4.320 -0.001 0.000 0.194 28 K C 0.535 177.064 176.600 -0.118 0.000 1.038 28 K CA 0.165 56.424 56.287 -0.048 0.000 1.052 28 K CB 0.548 33.063 32.500 0.025 0.000 0.861 28 K HN 0.323 nan 8.250 nan 0.000 0.535 29 I N 2.332 122.735 120.570 -0.278 0.000 2.352 29 I HA 0.074 4.244 4.170 -0.001 0.000 0.290 29 I C 0.036 175.983 176.117 -0.284 0.000 1.036 29 I CA -0.491 60.551 61.300 -0.429 0.000 1.336 29 I CB 0.899 38.524 38.000 -0.625 0.000 1.407 29 I HN -0.061 nan 8.210 nan 0.000 0.497 30 K N 7.716 127.918 120.400 -0.330 0.000 2.258 30 K HA 0.551 4.871 4.320 -0.001 0.000 0.284 30 K C -1.017 175.226 176.600 -0.594 0.000 1.051 30 K CA -0.378 55.520 56.287 -0.649 0.000 0.923 30 K CB 0.769 32.888 32.500 -0.634 0.000 1.046 30 K HN 0.546 nan 8.250 nan 0.000 0.474 31 I N 4.587 124.702 120.570 -0.759 0.000 2.439 31 I HA 0.290 4.460 4.170 -0.001 0.000 0.285 31 I C -0.246 175.505 176.117 -0.610 0.000 1.021 31 I CA -0.823 59.992 61.300 -0.807 0.000 1.091 31 I CB 1.841 38.998 38.000 -1.406 0.000 1.242 31 I HN 0.500 nan 8.210 nan 0.000 0.439 32 R N 4.524 124.808 120.500 -0.361 0.000 2.202 32 R HA 0.352 4.691 4.340 -0.001 0.000 0.334 32 R C -0.468 175.740 176.300 -0.154 0.000 1.036 32 R CA -0.292 55.703 56.100 -0.174 0.000 0.878 32 R CB 0.832 31.052 30.300 -0.133 0.000 1.067 32 R HN 0.581 nan 8.270 nan 0.000 0.457 33 T N 5.549 120.029 114.554 -0.124 0.000 2.902 33 T HA 0.033 4.383 4.350 -0.001 0.000 0.301 33 T C 1.091 175.688 174.700 -0.172 0.000 1.012 33 T CA 0.080 62.084 62.100 -0.160 0.000 1.151 33 T CB 0.805 69.368 68.868 -0.509 0.000 0.946 33 T HN 0.691 nan 8.240 nan 0.000 0.542 34 I N 1.787 122.286 120.570 -0.119 0.000 3.443 34 I HA 0.283 4.452 4.170 -0.001 0.000 0.277 34 I C -0.815 175.107 176.117 -0.325 0.000 1.169 34 I CA 0.023 61.167 61.300 -0.261 0.000 1.419 34 I CB 0.669 38.404 38.000 -0.441 0.000 1.331 34 I HN 0.525 nan 8.210 nan 0.000 0.458 35 Y N 0.634 121.078 120.300 0.240 0.000 2.477 35 Y HA 0.490 5.040 4.550 -0.001 0.000 0.347 35 Y C -0.664 175.391 175.900 0.257 0.000 0.981 35 Y CA -1.024 57.239 58.100 0.271 0.000 1.033 35 Y CB 1.124 39.687 38.460 0.171 0.000 1.245 35 Y HN -0.030 nan 8.280 nan 0.000 0.455 36 N N -0.287 118.688 118.700 0.458 0.000 2.362 36 N HA 0.733 5.472 4.740 -0.001 0.000 0.299 36 N C -0.609 175.028 175.510 0.211 0.000 1.170 36 N CA -0.934 52.300 53.050 0.305 0.000 0.825 36 N CB 1.862 40.545 38.487 0.327 0.000 1.299 36 N HN 0.828 nan 8.380 nan 0.000 0.502 37 G N 0.006 108.876 108.800 0.117 0.000 2.432 37 G HA2 0.698 4.658 3.960 -0.001 0.000 0.331 37 G HA3 0.698 4.658 3.960 -0.001 0.000 0.331 37 G C -0.853 174.054 174.900 0.011 0.000 1.170 37 G CA -0.474 44.662 45.100 0.061 0.000 0.943 37 G HN 0.422 nan 8.290 nan 0.000 0.483 38 I N 0.457 121.041 120.570 0.024 0.000 2.433 38 I HA 0.447 4.616 4.170 -0.001 0.000 0.292 38 I C 0.404 176.546 176.117 0.042 0.000 1.001 38 I CA -0.713 60.599 61.300 0.021 0.000 1.119 38 I CB 1.753 39.777 38.000 0.039 0.000 1.289 38 I HN 0.748 nan 8.210 nan 0.000 0.438 39 C N 1.870 121.211 119.300 0.067 0.000 3.307 39 C HA 0.710 5.170 4.460 -0.001 0.000 0.350 39 C C 1.713 176.781 174.990 0.131 0.000 1.549 39 C CA -0.011 59.078 59.018 0.118 0.000 1.396 39 C CB 0.867 28.713 27.740 0.178 0.000 1.970 39 C HN 0.921 nan 8.230 nan 0.000 0.441 40 G N 0.476 109.357 108.800 0.136 0.000 2.469 40 G HA2 0.007 3.967 3.960 -0.001 0.000 0.220 40 G HA3 0.007 3.967 3.960 -0.001 0.000 0.220 40 G C 1.636 176.608 174.900 0.119 0.000 1.136 40 G CA 1.670 46.843 45.100 0.121 0.000 0.759 40 G HN 1.569 nan 8.290 nan 0.000 0.562 41 A N 1.049 123.959 122.820 0.149 0.000 1.908 41 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 41 A C 2.108 179.767 177.584 0.125 0.000 1.181 41 A CA 2.093 54.202 52.037 0.120 0.000 0.627 41 A CB -0.406 18.662 19.000 0.113 0.000 0.818 41 A HN 0.325 nan 8.150 nan 0.000 0.445 42 D N -0.561 119.941 120.400 0.170 0.000 2.097 42 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 42 D C 2.153 178.500 176.300 0.078 0.000 0.989 42 D CA 1.346 55.419 54.000 0.122 0.000 0.827 42 D CB -0.283 40.577 40.800 0.099 0.000 0.966 42 D HN 0.255 nan 8.370 nan 0.000 0.456 43 R N 1.037 121.581 120.500 0.074 0.000 2.091 43 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 43 R C 2.223 178.551 176.300 0.046 0.000 1.136 43 R CA 0.938 57.071 56.100 0.055 0.000 0.959 43 R CB -0.242 30.093 30.300 0.057 0.000 0.856 43 R HN 0.335 nan 8.270 nan 0.000 0.437 44 E N -0.154 120.074 120.200 0.047 0.000 2.051 44 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 44 E C 1.959 178.571 176.600 0.020 0.000 0.991 44 E CA 1.454 57.871 56.400 0.029 0.000 0.799 44 E CB -0.171 29.541 29.700 0.019 0.000 0.748 44 E HN 0.321 nan 8.360 nan 0.000 0.449 45 I N 0.652 121.238 120.570 0.027 0.000 2.226 45 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 45 I C 2.403 178.535 176.117 0.025 0.000 1.100 45 I CA 0.705 62.019 61.300 0.023 0.000 1.374 45 I CB -0.240 37.780 38.000 0.033 0.000 1.057 45 I HN -0.034 nan 8.210 nan 0.000 0.413 46 V N 1.084 121.017 119.914 0.031 0.000 2.392 46 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 46 V C 1.455 177.561 176.094 0.020 0.000 1.059 46 V CA 2.179 64.495 62.300 0.027 0.000 1.051 46 V CB -0.905 30.935 31.823 0.029 0.000 0.658 46 V HN 0.483 nan 8.190 nan 0.000 0.455 47 N N -0.227 118.485 118.700 0.020 0.000 2.322 47 N HA 0.272 5.012 4.740 -0.001 0.000 0.194 47 N C 1.070 176.586 175.510 0.010 0.000 1.126 47 N CA 0.624 53.684 53.050 0.015 0.000 0.845 47 N CB 0.547 39.045 38.487 0.018 0.000 0.976 47 N HN 0.504 nan 8.380 nan 0.000 0.475 48 G N 1.168 109.973 108.800 0.009 0.000 2.273 48 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.280 48 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.280 48 G C 0.876 175.774 174.900 -0.003 0.000 1.047 48 G CA 0.212 45.314 45.100 0.003 0.000 0.869 48 G HN 0.199 nan 8.290 nan 0.000 0.502 49 K N -1.105 119.292 120.400 -0.004 0.000 2.353 49 K HA 0.362 4.681 4.320 -0.001 0.000 0.195 49 K C 1.458 178.041 176.600 -0.028 0.000 1.031 49 K CA 0.156 56.437 56.287 -0.011 0.000 1.079 49 K CB 0.506 33.005 32.500 -0.002 0.000 0.857 49 K HN 0.533 nan 8.250 nan 0.000 0.535 59 K N 1.156 121.484 120.400 -0.120 0.000 2.159 59 K HA 0.418 4.738 4.320 -0.001 0.000 0.266 59 K C 0.004 176.525 176.600 -0.132 0.000 0.975 59 K CA -0.643 55.528 56.287 -0.194 0.000 0.865 59 K CB 2.316 34.653 32.500 -0.272 0.000 1.087 59 K HN 0.080 nan 8.250 nan 0.000 0.446 60 D N 1.416 121.750 120.400 -0.110 0.000 2.277 60 D HA -0.017 4.623 4.640 -0.001 0.000 0.208 60 D C -0.081 176.318 176.300 0.164 0.000 0.962 60 D CA 0.848 54.889 54.000 0.069 0.000 0.865 60 D CB 0.277 41.202 40.800 0.209 0.000 0.939 60 D HN 0.433 nan 8.370 nan 0.000 0.510 61 F N -1.728 118.209 119.950 -0.022 0.000 2.745 61 F HA 0.552 5.078 4.527 -0.001 0.000 0.316 61 F C -1.861 173.921 175.800 -0.030 0.000 1.155 61 F CA -1.659 56.328 58.000 -0.022 0.000 0.937 61 F CB 0.873 39.861 39.000 -0.020 0.000 1.361 61 F HN -0.236 nan 8.300 nan 0.000 0.472 62 L N 2.090 123.424 121.223 0.185 0.000 2.385 62 L HA 0.755 5.095 4.340 -0.001 0.000 0.273 62 L C -1.257 175.726 176.870 0.189 0.000 0.990 62 L CA -0.805 54.073 54.840 0.064 0.000 0.821 62 L CB 2.067 44.136 42.059 0.016 0.000 1.279 62 L HN 0.655 nan 8.230 nan 0.000 0.412 63 V N 5.514 125.503 119.914 0.126 0.000 2.521 63 V HA 0.092 4.211 4.120 -0.001 0.000 0.286 63 V C 0.538 176.637 176.094 0.010 0.000 1.034 63 V CA -0.188 62.167 62.300 0.091 0.000 1.045 63 V CB 0.821 32.661 31.823 0.030 0.000 0.974 63 V HN 0.676 nan 8.190 nan 0.000 0.480 64 L N 4.947 126.195 121.223 0.041 0.000 2.464 64 L HA 0.728 5.068 4.340 -0.001 0.000 0.264 64 L C 0.595 177.471 176.870 0.010 0.000 1.199 64 L CA 1.478 56.339 54.840 0.035 0.000 0.818 64 L CB 0.784 42.879 42.059 0.060 0.000 1.102 64 L HN 1.029 nan 8.230 nan 0.000 0.473 65 G N 2.635 111.452 108.800 0.029 0.000 3.069 65 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.686 65 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.686 65 G C -0.307 174.608 174.900 0.025 0.000 1.161 65 G CA -0.037 45.065 45.100 0.004 0.000 0.804 65 G HN 1.335 nan 8.290 nan 0.000 0.608 66 H N -0.077 119.072 119.070 0.131 0.000 3.078 66 H HA 0.320 4.876 4.556 -0.001 0.000 0.263 66 H C -0.044 175.468 175.328 0.306 0.000 1.177 66 H CA 0.298 56.489 56.048 0.238 0.000 1.128 66 H CB 1.068 30.916 29.762 0.143 0.000 1.623 66 H HN 0.559 nan 8.280 nan 0.000 0.592 67 E N 1.661 121.841 120.200 -0.033 0.000 2.114 67 E HA 0.680 5.029 4.350 -0.001 0.000 0.266 67 E C -0.996 175.663 176.600 0.098 0.000 0.896 67 E CA -0.757 55.672 56.400 0.050 0.000 0.750 67 E CB 2.099 31.771 29.700 -0.048 0.000 1.121 67 E HN 0.450 nan 8.360 nan 0.000 0.413 68 A N 3.769 126.643 122.820 0.091 0.000 2.549 68 A HA 0.692 5.011 4.320 -0.001 0.000 0.297 68 A C -1.167 176.509 177.584 0.153 0.000 1.061 68 A CA -0.589 51.502 52.037 0.091 0.000 0.690 68 A CB 1.112 20.051 19.000 -0.101 0.000 1.287 68 A HN 0.576 nan 8.150 nan 0.000 0.402 69 I N 1.394 122.104 120.570 0.233 0.000 2.498 69 I HA 0.639 4.809 4.170 -0.001 0.000 0.290 69 I C 0.554 176.788 176.117 0.195 0.000 1.032 69 I CA -0.331 61.111 61.300 0.236 0.000 1.073 69 I CB 2.461 40.654 38.000 0.323 0.000 1.251 69 I HN 0.839 nan 8.210 nan 0.000 0.426 70 G N 4.045 112.916 108.800 0.119 0.000 2.730 70 G HA2 0.626 4.586 3.960 -0.001 0.000 0.289 70 G HA3 0.626 4.586 3.960 -0.001 0.000 0.289 70 G C -1.820 173.026 174.900 -0.089 0.000 1.341 70 G CA -0.595 44.490 45.100 -0.026 0.000 0.932 70 G HN 0.358 nan 8.290 nan 0.000 0.481 71 V N 0.410 120.239 119.914 -0.143 0.000 2.435 71 V HA 0.566 4.686 4.120 -0.001 0.000 0.290 71 V C -0.153 175.832 176.094 -0.181 0.000 1.030 71 V CA -0.630 61.602 62.300 -0.115 0.000 0.881 71 V CB 1.521 33.298 31.823 -0.077 0.000 0.983 71 V HN 0.557 nan 8.190 nan 0.000 0.445 72 V N 6.360 126.193 119.914 -0.136 0.000 2.479 72 V HA 0.149 4.268 4.120 -0.001 0.000 0.281 72 V C 1.233 177.252 176.094 -0.125 0.000 1.031 72 V CA 0.202 62.407 62.300 -0.158 0.000 1.038 72 V CB 0.892 32.677 31.823 -0.062 0.000 0.981 72 V HN 1.084 nan 8.190 nan 0.000 0.478 73 E N 3.072 123.167 120.200 -0.175 0.000 2.152 73 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 73 E C 0.559 177.111 176.600 -0.080 0.000 0.983 73 E CA 1.041 57.350 56.400 -0.151 0.000 0.818 73 E CB 0.324 29.888 29.700 -0.227 0.000 0.758 73 E HN 0.745 nan 8.360 nan 0.000 0.467 74 E N -0.772 119.406 120.200 -0.037 0.000 2.340 74 E HA 0.272 4.622 4.350 -0.001 0.000 0.273 74 E C -1.089 175.568 176.600 0.095 0.000 0.891 74 E CA -0.518 55.899 56.400 0.029 0.000 0.757 74 E CB 1.982 31.715 29.700 0.055 0.000 1.231 74 E HN -0.202 nan 8.360 nan 0.000 0.439 75 S N 2.107 117.860 115.700 0.088 0.000 2.519 75 S HA 0.105 4.574 4.470 -0.001 0.000 0.320 75 S C -0.291 174.406 174.600 0.161 0.000 1.179 75 S CA 0.061 58.328 58.200 0.112 0.000 1.173 75 S CB -0.553 62.678 63.200 0.051 0.000 1.224 75 S HN 0.325 nan 8.310 nan 0.000 0.542 76 Y N 1.745 122.103 120.300 0.097 0.000 2.564 76 Y HA 0.296 4.845 4.550 -0.001 0.000 0.347 76 Y C 0.918 176.916 175.900 0.164 0.000 1.284 76 Y CA -0.969 57.211 58.100 0.135 0.000 1.449 76 Y CB 0.462 39.019 38.460 0.162 0.000 1.606 76 Y HN 0.555 nan 8.280 nan 0.000 0.594 77 H N 0.524 119.641 119.070 0.078 0.000 3.184 77 H HA 0.158 4.714 4.556 -0.001 0.000 0.274 77 H C 1.037 176.480 175.328 0.191 0.000 0.962 77 H CA 1.312 57.417 56.048 0.095 0.000 1.441 77 H CB -0.192 29.627 29.762 0.094 0.000 1.518 77 H HN 0.830 nan 8.280 nan 0.000 0.539 78 G N 3.935 112.738 108.800 0.006 0.000 2.238 78 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.270 78 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.270 78 G C 0.011 174.726 174.900 -0.310 0.000 0.977 78 G CA 0.664 45.678 45.100 -0.144 0.000 0.639 78 G HN 0.516 nan 8.290 nan 0.000 0.544 79 F N 1.620 121.635 119.950 0.108 0.000 2.427 79 F HA 0.653 5.179 4.527 -0.001 0.000 0.346 79 F C 0.602 176.438 175.800 0.060 0.000 1.120 79 F CA -0.678 57.368 58.000 0.077 0.000 1.033 79 F CB 2.182 41.230 39.000 0.081 0.000 1.126 79 F HN -0.015 nan 8.300 nan 0.000 0.462 80 S N 2.083 117.887 115.700 0.173 0.000 2.525 80 S HA 0.224 4.694 4.470 -0.001 0.000 0.290 80 S C -0.440 174.215 174.600 0.091 0.000 1.152 80 S CA -0.850 57.411 58.200 0.101 0.000 1.072 80 S CB 1.374 64.600 63.200 0.043 0.000 1.027 80 S HN 0.651 nan 8.310 nan 0.000 0.500 81 Q N 0.750 120.586 119.800 0.059 0.000 2.308 81 Q HA 0.225 4.565 4.340 -0.001 0.000 0.313 81 Q C 1.190 177.201 176.000 0.017 0.000 1.075 81 Q CA 1.333 57.150 55.803 0.024 0.000 0.995 81 Q CB -0.217 28.526 28.738 0.009 0.000 1.107 81 Q HN 1.092 nan 8.270 nan 0.000 0.380 82 G N 3.456 112.257 108.800 0.003 0.000 2.234 82 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.235 82 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.235 82 G C -0.399 174.516 174.900 0.024 0.000 0.997 82 G CA 0.023 45.127 45.100 0.005 0.000 0.623 82 G HN 0.711 nan 8.290 nan 0.000 0.514 83 D N 0.866 121.295 120.400 0.048 0.000 2.443 83 D HA 0.435 5.074 4.640 -0.001 0.000 0.239 83 D C 1.049 177.389 176.300 0.067 0.000 1.136 83 D CA 0.290 54.338 54.000 0.080 0.000 0.879 83 D CB 0.663 41.555 40.800 0.154 0.000 1.195 83 D HN 0.380 nan 8.370 nan 0.000 0.443 84 L N 1.785 123.056 121.223 0.080 0.000 2.307 84 L HA 0.522 4.862 4.340 -0.001 0.000 0.282 84 L C 0.147 177.078 176.870 0.101 0.000 1.051 84 L CA -0.900 53.987 54.840 0.077 0.000 0.804 84 L CB 1.261 43.380 42.059 0.100 0.000 1.197 84 L HN 0.153 nan 8.230 nan 0.000 0.431 85 V N 1.277 121.233 119.914 0.070 0.000 3.078 85 V HA 0.678 4.798 4.120 -0.001 0.000 0.311 85 V C -0.688 175.462 176.094 0.093 0.000 1.138 85 V CA -0.846 61.502 62.300 0.079 0.000 1.007 85 V CB 2.165 33.975 31.823 -0.021 0.000 1.045 85 V HN 0.869 nan 8.190 nan 0.000 0.432 86 M N 4.543 124.208 119.600 0.108 0.000 2.259 86 M HA 0.664 5.143 4.480 -0.001 0.000 0.304 86 M C -3.000 173.317 176.300 0.028 0.000 1.019 86 M CA -1.915 53.454 55.300 0.116 0.000 0.922 86 M CB 2.890 35.614 32.600 0.205 0.000 1.600 86 M HN 0.631 nan 8.290 nan 0.000 0.433 87 P HA 0.171 nan 4.420 nan 0.000 0.279 87 P C -0.834 176.336 177.300 -0.216 0.000 1.239 87 P CA -0.317 62.666 63.100 -0.194 0.000 0.789 87 P CB 1.153 32.474 31.700 -0.632 0.000 0.933 88 V N 4.540 124.281 119.914 -0.289 0.000 2.572 88 V HA -0.013 4.107 4.120 -0.001 0.000 0.291 88 V C 1.996 178.062 176.094 -0.047 0.000 1.039 88 V CA 0.087 62.142 62.300 -0.408 0.000 1.055 88 V CB 0.079 31.666 31.823 -0.394 0.000 0.969 88 V HN 0.680 nan 8.190 nan 0.000 0.482 89 N N 5.060 123.844 118.700 0.140 0.000 2.336 89 N HA -0.051 4.689 4.740 -0.001 0.000 0.177 89 N C 0.971 176.514 175.510 0.056 0.000 1.018 89 N CA 0.132 53.304 53.050 0.204 0.000 0.878 89 N CB 0.352 39.038 38.487 0.331 0.000 0.997 89 N HN 0.603 nan 8.380 nan 0.000 0.433 90 R N 1.029 121.559 120.500 0.049 0.000 2.254 90 R HA 0.259 4.598 4.340 -0.001 0.000 0.318 90 R C -0.629 175.651 176.300 -0.034 0.000 1.031 90 R CA -0.423 55.680 56.100 0.005 0.000 0.905 90 R CB 0.833 31.101 30.300 -0.052 0.000 1.050 90 R HN 0.076 nan 8.270 nan 0.000 0.456 91 R N 2.426 122.898 120.500 -0.048 0.000 2.740 91 R HA 0.352 4.692 4.340 -0.001 0.000 0.282 91 R C -0.053 176.279 176.300 0.053 0.000 0.969 91 R CA -0.902 55.138 56.100 -0.100 0.000 0.918 91 R CB 2.031 32.110 30.300 -0.369 0.000 1.175 91 R HN 0.789 nan 8.270 nan 0.000 0.464 92 G N -0.177 108.682 108.800 0.099 0.000 2.616 92 G HA2 0.144 4.103 3.960 -0.001 0.000 0.268 92 G HA3 0.144 4.103 3.960 -0.001 0.000 0.268 92 G C 1.015 175.996 174.900 0.136 0.000 1.213 92 G CA -0.518 44.670 45.100 0.146 0.000 0.926 92 G HN 0.865 nan 8.290 nan 0.000 0.523 93 C N -1.749 117.639 119.300 0.147 0.000 2.514 93 C HA 0.467 4.926 4.460 -0.001 0.000 0.271 93 C C 2.174 177.210 174.990 0.076 0.000 1.399 93 C CA 0.327 59.406 59.018 0.102 0.000 1.765 93 C CB -0.887 26.918 27.740 0.108 0.000 1.893 93 C HN 1.930 nan 8.230 nan 0.000 0.531 94 G N 1.196 110.047 108.800 0.085 0.000 2.184 94 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 94 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 94 G C 0.463 175.398 174.900 0.058 0.000 0.975 94 G CA 0.863 46.006 45.100 0.071 0.000 0.642 94 G HN 0.636 nan 8.290 nan 0.000 0.536 95 I N -0.092 120.514 120.570 0.060 0.000 3.673 95 I HA 0.179 4.348 4.170 -0.001 0.000 0.281 95 I C 2.036 178.185 176.117 0.053 0.000 1.182 95 I CA 0.410 61.739 61.300 0.050 0.000 1.391 95 I CB -0.158 37.868 38.000 0.044 0.000 1.383 95 I HN 0.478 nan 8.210 nan 0.000 0.456 96 C N 1.149 120.489 119.300 0.066 0.000 2.443 96 C HA 0.363 4.823 4.460 -0.001 0.000 0.369 96 C C 1.910 176.938 174.990 0.063 0.000 1.241 96 C CA -0.592 58.465 59.018 0.066 0.000 2.413 96 C CB 1.270 29.060 27.740 0.083 0.000 2.451 96 C HN 0.383 nan 8.230 nan 0.000 0.595 97 R N 0.966 121.498 120.500 0.053 0.000 2.148 97 R HA -0.066 4.274 4.340 -0.001 0.000 0.227 97 R C 1.964 178.293 176.300 0.048 0.000 1.103 97 R CA 1.375 57.500 56.100 0.042 0.000 0.983 97 R CB -0.235 30.082 30.300 0.028 0.000 0.874 97 R HN 0.740 nan 8.270 nan 0.000 0.451 98 N N 0.445 119.185 118.700 0.067 0.000 2.171 98 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 98 N C 1.759 177.328 175.510 0.097 0.000 1.021 98 N CA 1.184 54.284 53.050 0.084 0.000 0.854 98 N CB -0.230 38.337 38.487 0.132 0.000 0.994 98 N HN 0.220 nan 8.380 nan 0.000 0.426 99 C N 1.092 120.453 119.300 0.103 0.000 2.425 99 C HA 0.020 4.479 4.460 -0.001 0.000 0.277 99 C C 2.716 177.758 174.990 0.086 0.000 1.280 99 C CA 0.242 59.322 59.018 0.105 0.000 1.744 99 C CB -1.152 26.658 27.740 0.116 0.000 1.989 99 C HN 0.405 nan 8.230 nan 0.000 0.491 100 L N 1.030 122.294 121.223 0.068 0.000 2.465 100 L HA -0.017 4.323 4.340 -0.001 0.000 0.224 100 L C 1.996 178.888 176.870 0.038 0.000 1.145 100 L CA 0.915 55.786 54.840 0.051 0.000 0.834 100 L CB -0.397 41.687 42.059 0.042 0.000 0.944 100 L HN 0.407 nan 8.230 nan 0.000 0.451 101 V N -3.616 116.322 119.914 0.040 0.000 3.342 101 V HA 0.491 4.611 4.120 -0.001 0.000 0.322 101 V C 1.127 177.241 176.094 0.033 0.000 1.370 101 V CA 0.287 62.603 62.300 0.026 0.000 1.170 101 V CB -0.352 31.480 31.823 0.016 0.000 1.101 101 V HN 0.423 nan 8.190 nan 0.000 0.442 102 G N 1.275 110.105 108.800 0.051 0.000 2.137 102 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.237 102 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.237 102 G C 0.191 175.146 174.900 0.091 0.000 1.002 102 G CA 0.169 45.305 45.100 0.060 0.000 0.702 102 G HN 0.498 nan 8.290 nan 0.000 0.515 103 R N -0.201 120.365 120.500 0.111 0.000 2.835 103 R HA 0.266 4.606 4.340 -0.001 0.000 0.290 103 R C -1.820 174.578 176.300 0.164 0.000 1.410 103 R CA -1.392 54.805 56.100 0.161 0.000 1.590 103 R CB 1.026 31.434 30.300 0.181 0.000 1.288 103 R HN 0.268 nan 8.270 nan 0.000 0.637 104 P HA -0.120 nan 4.420 nan 0.000 0.234 104 P C 0.459 177.685 177.300 -0.124 0.000 1.167 104 P CA 0.786 63.901 63.100 0.024 0.000 0.763 104 P CB 0.273 31.982 31.700 0.016 0.000 0.835 105 D N -0.401 119.970 120.400 -0.048 0.000 2.265 105 D HA -0.183 4.456 4.640 -0.001 0.000 0.208 105 D C 0.805 176.910 176.300 -0.326 0.000 0.977 105 D CA 0.900 54.778 54.000 -0.203 0.000 0.871 105 D CB -1.046 39.687 40.800 -0.112 0.000 0.925 105 D HN 0.257 nan 8.370 nan 0.000 0.485 106 F N 0.571 120.498 119.950 -0.038 0.000 2.791 106 F HA 0.202 4.729 4.527 -0.001 0.000 0.308 106 F C 0.712 176.525 175.800 0.022 0.000 1.138 106 F CA -1.127 56.872 58.000 -0.001 0.000 1.294 106 F CB 0.284 39.298 39.000 0.024 0.000 0.975 106 F HN -0.074 nan 8.300 nan 0.000 0.512 107 C N 1.726 121.104 119.300 0.129 0.000 2.465 107 C HA -0.068 4.392 4.460 -0.001 0.000 0.402 107 C C 1.831 176.932 174.990 0.185 0.000 1.448 107 C CA 0.433 59.555 59.018 0.173 0.000 1.589 107 C CB -0.148 27.747 27.740 0.258 0.000 2.535 107 C HN 0.705 nan 8.230 nan 0.000 0.600 108 E N 1.633 121.928 120.200 0.158 0.000 2.442 108 E HA -0.058 4.292 4.350 -0.001 0.000 0.195 108 E C 1.849 178.517 176.600 0.113 0.000 1.030 108 E CA 1.261 57.738 56.400 0.128 0.000 0.869 108 E CB 0.204 29.963 29.700 0.100 0.000 0.857 108 E HN 0.990 nan 8.360 nan 0.000 0.505 109 T N -3.808 110.822 114.554 0.127 0.000 3.015 109 T HA 0.228 4.578 4.350 -0.001 0.000 0.250 109 T C 1.685 176.432 174.700 0.079 0.000 1.057 109 T CA 0.470 62.623 62.100 0.088 0.000 1.066 109 T CB 0.638 69.547 68.868 0.069 0.000 0.959 109 T HN 0.182 nan 8.240 nan 0.000 0.488 110 G N 1.745 110.638 108.800 0.155 0.000 2.189 110 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.267 110 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.267 110 G C 0.531 175.285 174.900 -0.242 0.000 0.975 110 G CA 0.354 45.490 45.100 0.060 0.000 0.644 110 G HN 0.524 nan 8.290 nan 0.000 0.537 111 E N 0.151 120.307 120.200 -0.073 0.000 2.359 111 E HA 0.248 4.597 4.350 -0.001 0.000 0.187 111 E C 1.054 177.595 176.600 -0.098 0.000 1.081 111 E CA -0.255 56.074 56.400 -0.118 0.000 0.929 111 E CB -0.524 29.157 29.700 -0.031 0.000 1.086 111 E HN 0.707 nan 8.360 nan 0.000 0.462 112 F N -0.713 119.254 119.950 0.028 0.000 2.399 112 F HA 0.638 5.164 4.527 -0.001 0.000 0.313 112 F C 0.970 176.764 175.800 -0.011 0.000 1.202 112 F CA -1.222 56.783 58.000 0.009 0.000 1.192 112 F CB 0.338 39.351 39.000 0.021 0.000 1.256 112 F HN -0.170 nan 8.300 nan 0.000 0.558 113 G N -0.175 108.743 108.800 0.197 0.000 2.432 113 G HA2 0.525 4.484 3.960 -0.001 0.000 0.331 113 G HA3 0.525 4.484 3.960 -0.001 0.000 0.331 113 G C -1.598 173.400 174.900 0.163 0.000 1.170 113 G CA -0.850 44.275 45.100 0.042 0.000 0.943 113 G HN 0.686 nan 8.290 nan 0.000 0.483 114 E N 0.859 121.124 120.200 0.108 0.000 2.186 114 E HA 0.418 4.768 4.350 -0.001 0.000 0.255 114 E C 0.044 176.624 176.600 -0.033 0.000 0.881 114 E CA -0.627 55.821 56.400 0.079 0.000 0.752 114 E CB 1.944 31.729 29.700 0.142 0.000 1.176 114 E HN 0.695 nan 8.360 nan 0.000 0.421 115 A N 1.855 124.611 122.820 -0.106 0.000 2.591 115 A HA 0.245 4.564 4.320 -0.001 0.000 0.244 115 A C 1.384 178.877 177.584 -0.152 0.000 1.031 115 A CA 1.275 53.161 52.037 -0.252 0.000 0.767 115 A CB -0.445 18.321 19.000 -0.390 0.000 0.942 115 A HN 0.936 nan 8.150 nan 0.000 0.514 116 G N 1.389 110.077 108.800 -0.187 0.000 2.168 116 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.263 116 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.263 116 G C 0.515 175.424 174.900 0.015 0.000 0.977 116 G CA 0.822 45.880 45.100 -0.071 0.000 0.659 116 G HN 0.973 nan 8.290 nan 0.000 0.533 117 I N -2.666 117.905 120.570 0.002 0.000 4.317 117 I HA 0.249 4.419 4.170 -0.001 0.000 0.289 117 I C 0.374 176.538 176.117 0.078 0.000 1.164 117 I CA -0.016 61.301 61.300 0.027 0.000 1.312 117 I CB 0.792 38.791 38.000 -0.001 0.000 1.569 117 I HN 0.134 nan 8.210 nan 0.000 0.450 118 H N 1.490 120.516 119.070 -0.073 0.000 3.017 118 H HA 0.363 4.918 4.556 -0.001 0.000 0.340 118 H C -0.154 175.117 175.328 -0.095 0.000 1.014 118 H CA -1.004 54.991 56.048 -0.089 0.000 1.341 118 H CB 1.234 30.935 29.762 -0.102 0.000 1.739 118 H HN 0.076 nan 8.280 nan 0.000 0.506 119 K N 2.346 122.516 120.400 -0.384 0.000 3.572 119 K HA -0.198 4.122 4.320 -0.001 0.000 0.306 119 K C -0.533 175.953 176.600 -0.190 0.000 1.286 119 K CA 1.678 57.750 56.287 -0.359 0.000 1.010 119 K CB -0.684 31.515 32.500 -0.503 0.000 1.268 119 K HN 0.570 nan 8.250 nan 0.000 0.438 120 M N 1.201 120.712 119.600 -0.149 0.000 2.267 120 M HA 0.192 4.672 4.480 -0.001 0.000 0.289 120 M C -1.054 175.178 176.300 -0.114 0.000 1.043 120 M CA -0.763 54.475 55.300 -0.104 0.000 0.928 120 M CB 1.963 34.447 32.600 -0.193 0.000 1.613 120 M HN -0.089 nan 8.290 nan 0.000 0.450 121 D N 2.462 122.827 120.400 -0.058 0.000 2.488 121 D HA 0.153 4.792 4.640 -0.001 0.000 0.238 121 D C 0.514 176.614 176.300 -0.334 0.000 1.138 121 D CA 0.704 54.624 54.000 -0.133 0.000 0.873 121 D CB 1.173 41.908 40.800 -0.109 0.000 1.183 121 D HN 0.774 nan 8.370 nan 0.000 0.458 122 G N 0.606 109.169 108.800 -0.396 0.000 2.485 122 G HA2 0.206 4.165 3.960 -0.001 0.000 0.260 122 G HA3 0.206 4.165 3.960 -0.001 0.000 0.260 122 G C 0.057 174.429 174.900 -0.881 0.000 1.459 122 G CA -0.278 44.389 45.100 -0.722 0.000 1.060 122 G HN 0.445 nan 8.290 nan 0.000 0.546 123 F N -1.194 118.603 119.950 -0.255 0.000 2.729 123 F HA 0.392 4.919 4.527 -0.001 0.000 0.315 123 F C 1.384 177.042 175.800 -0.237 0.000 1.102 123 F CA -0.250 57.473 58.000 -0.462 0.000 1.204 123 F CB 0.295 38.852 39.000 -0.738 0.000 1.052 123 F HN -0.006 nan 8.300 nan 0.000 0.551 124 M N 2.995 122.628 119.600 0.055 0.000 3.596 124 M HA 0.231 4.710 4.480 -0.001 0.000 0.219 124 M C -0.164 176.261 176.300 0.209 0.000 1.471 124 M CA 0.496 55.949 55.300 0.255 0.000 1.644 124 M CB -0.542 32.235 32.600 0.296 0.000 1.083 124 M HN 0.106 nan 8.290 nan 0.000 0.579 125 R N -1.532 118.854 120.500 -0.190 0.000 2.710 125 R HA 0.423 4.762 4.340 -0.001 0.000 0.270 125 R C -0.263 175.589 176.300 -0.747 0.000 1.021 125 R CA -0.995 54.938 56.100 -0.279 0.000 0.889 125 R CB 1.161 31.374 30.300 -0.145 0.000 1.243 125 R HN 0.154 nan 8.270 nan 0.000 0.464 126 E N 0.289 120.171 120.200 -0.531 0.000 2.085 126 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 126 E C -0.305 176.249 176.600 -0.077 0.000 0.994 126 E CA 2.364 58.561 56.400 -0.337 0.000 0.801 126 E CB 0.030 29.750 29.700 0.035 0.000 0.743 126 E HN 0.557 nan 8.360 nan 0.000 0.453 127 W N -1.130 120.096 121.300 -0.125 0.000 3.074 127 W HA 0.476 5.135 4.660 -0.001 0.000 0.332 127 W C -1.802 174.769 176.519 0.088 0.000 1.253 127 W CA -1.367 55.916 57.345 -0.103 0.000 1.180 127 W CB -0.077 29.235 29.460 -0.246 0.000 1.445 127 W HN -0.037 nan 8.180 nan 0.000 0.573 128 W N 0.857 122.176 121.300 0.032 0.000 3.075 128 W HA 0.769 5.429 4.660 -0.001 0.000 0.334 128 W C -2.242 174.227 176.519 -0.082 0.000 1.243 128 W CA -2.157 55.190 57.345 0.002 0.000 1.170 128 W CB 0.823 30.345 29.460 0.104 0.000 1.452 128 W HN 0.463 nan 8.180 nan 0.000 0.572 129 Y N 2.318 122.702 120.300 0.139 0.000 2.342 129 Y HA 0.445 4.994 4.550 -0.001 0.000 0.334 129 Y C 0.157 176.140 175.900 0.139 0.000 1.067 129 Y CA 0.047 58.136 58.100 -0.018 0.000 1.128 129 Y CB 1.346 39.810 38.460 0.006 0.000 1.200 129 Y HN 0.350 nan 8.280 nan 0.000 0.464 130 D N 0.617 121.105 120.400 0.147 0.000 2.559 130 D HA 0.114 4.753 4.640 -0.001 0.000 0.250 130 D C -1.659 174.717 176.300 0.126 0.000 1.135 130 D CA -0.555 53.619 54.000 0.290 0.000 0.955 130 D CB 2.265 43.281 40.800 0.359 0.000 1.442 130 D HN 0.497 nan 8.370 nan 0.000 0.471 131 D N 0.816 121.360 120.400 0.240 0.000 2.225 131 D HA 0.176 4.815 4.640 -0.001 0.000 0.248 131 D C -1.533 174.789 176.300 0.036 0.000 1.096 131 D CA -1.783 52.305 54.000 0.146 0.000 0.863 131 D CB 2.057 43.023 40.800 0.277 0.000 1.156 131 D HN 0.030 nan 8.370 nan 0.000 0.450 132 P HA -0.197 nan 4.420 nan 0.000 0.218 132 P C 1.098 178.432 177.300 0.058 0.000 1.146 132 P CA 1.210 64.293 63.100 -0.029 0.000 0.813 132 P CB 0.060 31.901 31.700 0.234 0.000 0.778 133 K N -0.860 119.497 120.400 -0.072 0.000 2.283 133 K HA -0.140 4.180 4.320 -0.001 0.000 0.202 133 K C 1.029 177.443 176.600 -0.309 0.000 1.048 133 K CA 1.191 57.344 56.287 -0.224 0.000 0.948 133 K CB -0.718 31.540 32.500 -0.404 0.000 0.742 133 K HN 0.137 nan 8.250 nan 0.000 0.458 134 Y N 1.407 121.709 120.300 0.003 0.000 2.468 134 Y HA 0.339 4.889 4.550 -0.001 0.000 0.268 134 Y C 0.287 176.139 175.900 -0.079 0.000 1.177 134 Y CA -0.423 57.650 58.100 -0.046 0.000 1.265 134 Y CB 0.373 38.822 38.460 -0.018 0.000 1.103 134 Y HN -0.103 nan 8.280 nan 0.000 0.522 135 L N 0.534 121.794 121.223 0.062 0.000 2.307 135 L HA 0.524 4.864 4.340 -0.001 0.000 0.284 135 L C -0.614 176.329 176.870 0.122 0.000 1.023 135 L CA -0.949 53.911 54.840 0.033 0.000 0.810 135 L CB 1.727 43.688 42.059 -0.163 0.000 1.231 135 L HN -0.307 nan 8.230 nan 0.000 0.423 136 V N 3.125 123.090 119.914 0.085 0.000 2.435 136 V HA 0.260 4.380 4.120 -0.001 0.000 0.290 136 V C 0.120 176.320 176.094 0.176 0.000 1.030 136 V CA -0.946 61.425 62.300 0.120 0.000 0.881 136 V CB 1.629 33.519 31.823 0.112 0.000 0.983 136 V HN 0.646 nan 8.190 nan 0.000 0.445 137 K N 5.064 125.567 120.400 0.172 0.000 2.379 137 K HA 0.381 4.700 4.320 -0.001 0.000 0.284 137 K C -0.694 175.972 176.600 0.110 0.000 1.044 137 K CA -0.173 56.207 56.287 0.155 0.000 0.974 137 K CB 0.564 33.112 32.500 0.080 0.000 0.962 137 K HN 0.405 nan 8.250 nan 0.000 0.474 138 I N 5.925 126.562 120.570 0.112 0.000 2.328 138 I HA 0.217 4.386 4.170 -0.001 0.000 0.287 138 I C -2.193 173.966 176.117 0.070 0.000 1.012 138 I CA -3.056 58.299 61.300 0.091 0.000 1.195 138 I CB 0.777 38.843 38.000 0.110 0.000 1.350 138 I HN 0.292 nan 8.210 nan 0.000 0.464 139 P HA 0.123 nan 4.420 nan 0.000 0.265 139 P C 0.684 178.009 177.300 0.042 0.000 1.193 139 P CA -0.124 62.995 63.100 0.032 0.000 0.765 139 P CB 0.762 32.469 31.700 0.012 0.000 0.823 140 K N 1.242 121.668 120.400 0.043 0.000 2.211 140 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 140 K C 1.802 178.427 176.600 0.042 0.000 1.047 140 K CA 1.807 58.124 56.287 0.051 0.000 0.935 140 K CB -0.347 32.181 32.500 0.046 0.000 0.728 140 K HN 0.546 nan 8.250 nan 0.000 0.452 141 S N 1.243 116.960 115.700 0.028 0.000 2.507 141 S HA -0.096 4.374 4.470 -0.001 0.000 0.235 141 S C 1.580 176.191 174.600 0.018 0.000 0.988 141 S CA 0.844 59.056 58.200 0.020 0.000 0.944 141 S CB -0.634 62.573 63.200 0.011 0.000 0.762 141 S HN 0.506 nan 8.310 nan 0.000 0.526 142 I N -2.111 118.470 120.570 0.019 0.000 3.707 142 I HA 0.463 4.632 4.170 -0.001 0.000 0.330 142 I C 1.364 177.489 176.117 0.014 0.000 1.572 142 I CA -0.431 60.876 61.300 0.011 0.000 1.104 142 I CB 0.095 38.093 38.000 -0.003 0.000 1.240 142 I HN 0.067 nan 8.210 nan 0.000 0.475 143 E N 2.801 123.020 120.200 0.032 0.000 2.097 143 E HA -0.306 4.044 4.350 -0.001 0.000 0.196 143 E C 1.575 178.135 176.600 -0.065 0.000 1.000 143 E CA 2.479 58.907 56.400 0.047 0.000 0.804 143 E CB 0.102 29.871 29.700 0.115 0.000 0.740 143 E HN 0.794 nan 8.360 nan 0.000 0.454 144 D N 0.713 121.076 120.400 -0.062 0.000 2.117 144 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 144 D C 2.006 178.228 176.300 -0.131 0.000 0.987 144 D CA 1.687 55.615 54.000 -0.121 0.000 0.829 144 D CB -0.584 40.187 40.800 -0.047 0.000 0.961 144 D HN 0.610 nan 8.370 nan 0.000 0.460 145 I N -3.848 116.686 120.570 -0.060 0.000 4.082 145 I HA 0.501 4.671 4.170 -0.001 0.000 0.337 145 I C 1.882 177.987 176.117 -0.020 0.000 1.352 145 I CA -0.068 61.216 61.300 -0.027 0.000 1.097 145 I CB 0.315 38.333 38.000 0.031 0.000 1.048 145 I HN -0.050 nan 8.210 nan 0.000 0.393 146 G N 1.956 110.740 108.800 -0.027 0.000 2.479 146 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.220 146 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.220 146 G C 1.416 176.331 174.900 0.024 0.000 1.115 146 G CA 0.761 45.864 45.100 0.005 0.000 0.757 146 G HN 0.424 nan 8.290 nan 0.000 0.560 147 I N 0.539 121.113 120.570 0.006 0.000 2.423 147 I HA -0.069 4.100 4.170 -0.001 0.000 0.254 147 I C 2.319 178.457 176.117 0.035 0.000 1.151 147 I CA 0.735 62.060 61.300 0.042 0.000 1.421 147 I CB -0.028 37.990 38.000 0.030 0.000 1.079 147 I HN 0.125 nan 8.210 nan 0.000 0.431 148 L N -0.058 121.175 121.223 0.017 0.000 2.551 148 L HA -0.065 4.274 4.340 -0.001 0.000 0.228 148 L C 2.456 179.309 176.870 -0.029 0.000 1.153 148 L CA 0.723 55.572 54.840 0.015 0.000 0.851 148 L CB -0.690 41.396 42.059 0.046 0.000 0.959 148 L HN 0.284 nan 8.230 nan 0.000 0.451 149 A N -0.600 122.197 122.820 -0.038 0.000 2.019 149 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 149 A C 2.307 179.707 177.584 -0.307 0.000 1.164 149 A CA 1.306 53.278 52.037 -0.108 0.000 0.644 149 A CB -0.289 18.708 19.000 -0.006 0.000 0.805 149 A HN 0.403 nan 8.150 nan 0.000 0.449 150 Q N -0.043 119.627 119.800 -0.217 0.000 1.994 150 Q HA -0.070 4.270 4.340 -0.001 0.000 0.198 150 Q C -0.767 175.080 176.000 -0.254 0.000 0.976 150 Q CA 1.792 57.378 55.803 -0.360 0.000 0.828 150 Q CB -1.032 27.744 28.738 0.065 0.000 0.894 150 Q HN 0.450 nan 8.270 nan 0.000 0.432 151 P HA -0.134 nan 4.420 nan 0.000 0.217 151 P C 1.631 178.883 177.300 -0.081 0.000 1.150 151 P CA 0.818 63.913 63.100 -0.009 0.000 0.832 151 P CB -0.246 31.484 31.700 0.049 0.000 0.787 152 L N 0.012 121.160 121.223 -0.125 0.000 2.141 152 L HA -0.024 4.316 4.340 -0.001 0.000 0.209 152 L C 2.330 179.084 176.870 -0.194 0.000 1.094 152 L CA 1.675 56.428 54.840 -0.145 0.000 0.763 152 L CB -1.643 40.355 42.059 -0.101 0.000 0.908 152 L HN -0.108 nan 8.230 nan 0.000 0.437 153 A N -0.583 122.062 122.820 -0.291 0.000 1.917 153 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 153 A C 2.004 179.506 177.584 -0.136 0.000 1.182 153 A CA 2.096 53.968 52.037 -0.274 0.000 0.633 153 A CB -0.876 17.646 19.000 -0.796 0.000 0.819 153 A HN 0.539 nan 8.150 nan 0.000 0.448 154 D N -0.144 120.196 120.400 -0.100 0.000 2.144 154 D HA -0.120 4.520 4.640 -0.001 0.000 0.199 154 D C 1.839 178.137 176.300 -0.003 0.000 0.984 154 D CA 1.321 55.340 54.000 0.033 0.000 0.834 154 D CB -0.324 40.606 40.800 0.215 0.000 0.955 154 D HN 0.578 nan 8.370 nan 0.000 0.465 155 I N 1.128 121.562 120.570 -0.226 0.000 2.353 155 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 155 I C 2.327 178.207 176.117 -0.395 0.000 1.119 155 I CA 0.719 61.648 61.300 -0.617 0.000 1.417 155 I CB -0.097 37.307 38.000 -0.992 0.000 1.078 155 I HN -0.124 nan 8.210 nan 0.000 0.421 156 E N 1.224 121.295 120.200 -0.216 0.000 2.058 156 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 156 E C 2.102 178.647 176.600 -0.092 0.000 0.997 156 E CA 1.053 57.419 56.400 -0.057 0.000 0.801 156 E CB -0.356 29.393 29.700 0.082 0.000 0.746 156 E HN 0.346 nan 8.360 nan 0.000 0.450 157 K N 1.167 121.362 120.400 -0.341 0.000 2.063 157 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 157 K C 2.188 178.704 176.600 -0.140 0.000 1.048 157 K CA 1.305 57.236 56.287 -0.593 0.000 0.928 157 K CB -0.120 31.943 32.500 -0.729 0.000 0.713 157 K HN -0.049 nan 8.250 nan 0.000 0.442 158 S N 1.279 116.955 115.700 -0.040 0.000 2.356 158 S HA -0.063 4.406 4.470 -0.001 0.000 0.223 158 S C 2.109 176.791 174.600 0.137 0.000 1.032 158 S CA 1.359 59.634 58.200 0.124 0.000 1.005 158 S CB -0.207 63.176 63.200 0.305 0.000 0.867 158 S HN 0.300 nan 8.310 nan 0.000 0.449 159 I N 1.479 122.082 120.570 0.055 0.000 2.252 159 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 159 I C 2.699 178.871 176.117 0.092 0.000 1.102 159 I CA 1.226 62.557 61.300 0.052 0.000 1.385 159 I CB -0.447 37.466 38.000 -0.145 0.000 1.064 159 I HN 0.399 nan 8.210 nan 0.000 0.414 160 E N 1.431 121.679 120.200 0.081 0.000 2.065 160 E HA -0.339 4.011 4.350 -0.001 0.000 0.201 160 E C 2.106 178.766 176.600 0.101 0.000 1.016 160 E CA 2.021 58.478 56.400 0.096 0.000 0.818 160 E CB -0.092 29.697 29.700 0.149 0.000 0.749 160 E HN 0.490 nan 8.360 nan 0.000 0.453 161 E N 0.109 120.378 120.200 0.116 0.000 2.077 161 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 161 E C 2.236 178.894 176.600 0.096 0.000 0.989 161 E CA 1.278 57.756 56.400 0.129 0.000 0.800 161 E CB -0.124 29.681 29.700 0.175 0.000 0.746 161 E HN 0.387 nan 8.360 nan 0.000 0.452 162 I N 0.871 121.510 120.570 0.115 0.000 2.163 162 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 162 I C 2.359 178.491 176.117 0.025 0.000 1.085 162 I CA 1.009 62.364 61.300 0.092 0.000 1.347 162 I CB -0.227 37.898 38.000 0.208 0.000 1.044 162 I HN 0.218 nan 8.210 nan 0.000 0.408 163 L N 0.060 121.333 121.223 0.084 0.000 2.093 163 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 163 L C 2.472 179.352 176.870 0.016 0.000 1.085 163 L CA 1.292 56.178 54.840 0.076 0.000 0.755 163 L CB -0.586 41.534 42.059 0.102 0.000 0.904 163 L HN 0.254 nan 8.230 nan 0.000 0.435 164 E N -0.133 120.081 120.200 0.022 0.000 2.031 164 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 164 E C 2.302 178.885 176.600 -0.028 0.000 0.994 164 E CA 1.372 57.778 56.400 0.008 0.000 0.800 164 E CB -0.087 29.630 29.700 0.027 0.000 0.752 164 E HN 0.205 nan 8.360 nan 0.000 0.447 165 V N 1.546 121.436 119.914 -0.040 0.000 2.392 165 V HA -0.260 3.860 4.120 -0.001 0.000 0.249 165 V C 2.119 178.118 176.094 -0.158 0.000 1.059 165 V CA 1.585 63.840 62.300 -0.076 0.000 1.051 165 V CB -0.382 31.405 31.823 -0.060 0.000 0.658 165 V HN 0.288 nan 8.190 nan 0.000 0.455 166 Q N -0.383 119.262 119.800 -0.258 0.000 2.515 166 Q HA -0.072 4.268 4.340 -0.001 0.000 0.212 166 Q C 2.021 177.882 176.000 -0.232 0.000 0.970 166 Q CA 0.573 56.098 55.803 -0.464 0.000 0.941 166 Q CB -0.246 27.838 28.738 -1.090 0.000 0.998 166 Q HN 0.628 nan 8.270 nan 0.000 0.518 167 K N 0.800 121.141 120.400 -0.098 0.000 2.442 167 K HA -0.115 4.205 4.320 -0.001 0.000 0.198 167 K C 1.920 178.501 176.600 -0.031 0.000 1.042 167 K CA 0.551 56.824 56.287 -0.024 0.000 0.958 167 K CB -0.016 32.483 32.500 -0.001 0.000 0.766 167 K HN 0.236 nan 8.250 nan 0.000 0.474 168 R N 0.565 121.024 120.500 -0.068 0.000 2.152 168 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 168 R C 0.378 176.654 176.300 -0.039 0.000 1.117 168 R CA 0.691 56.759 56.100 -0.053 0.000 0.981 168 R CB -0.491 29.767 30.300 -0.070 0.000 0.870 168 R HN -0.135 nan 8.270 nan 0.000 0.451 169 V N 3.485 123.367 119.914 -0.055 0.000 2.455 169 V HA 0.099 4.218 4.120 -0.001 0.000 0.273 169 V C -1.376 174.753 176.094 0.058 0.000 1.045 169 V CA -1.354 60.948 62.300 0.004 0.000 0.976 169 V CB 1.411 33.241 31.823 0.012 0.000 0.993 169 V HN 0.100 nan 8.190 nan 0.000 0.475 170 P HA -0.109 nan 4.420 nan 0.000 0.216 170 P C 0.082 177.431 177.300 0.082 0.000 1.157 170 P CA 1.183 64.317 63.100 0.058 0.000 0.880 170 P CB 0.155 31.882 31.700 0.046 0.000 0.791 171 V N -1.647 118.333 119.914 0.110 0.000 2.445 171 V HA 0.185 4.304 4.120 -0.001 0.000 0.283 171 V C -0.534 175.688 176.094 0.214 0.000 1.014 171 V CA -0.570 61.807 62.300 0.129 0.000 0.852 171 V CB 1.436 33.306 31.823 0.079 0.000 1.021 171 V HN 0.093 nan 8.190 nan 0.000 0.435 172 W N 3.830 125.141 121.300 0.017 0.000 3.177 172 W HA 0.179 4.838 4.660 -0.001 0.000 0.309 172 W C 1.494 178.027 176.519 0.023 0.000 1.224 172 W CA 0.442 57.800 57.345 0.020 0.000 1.718 172 W CB 0.398 29.874 29.460 0.026 0.000 1.078 172 W HN 0.648 nan 8.180 nan 0.000 0.618 173 T N -0.961 113.637 114.554 0.074 0.000 2.726 173 T HA 0.310 4.659 4.350 -0.001 0.000 0.294 173 T C 0.513 175.163 174.700 -0.083 0.000 1.013 173 T CA -0.517 61.562 62.100 -0.034 0.000 0.996 173 T CB 0.822 69.704 68.868 0.024 0.000 1.016 173 T HN -0.103 nan 8.240 nan 0.000 0.529 174 c N 0.253 118.803 118.600 -0.083 0.000 2.451 174 c HA 0.423 4.992 4.570 -0.001 0.000 0.391 174 c C 1.968 176.034 174.090 -0.039 0.000 1.286 174 c CA -0.523 55.758 56.329 -0.080 0.000 1.935 174 c CB 0.861 43.316 42.510 -0.093 0.000 2.188 174 c HN 0.959 nan 8.230 nan 0.000 0.523 175 D N 1.080 121.459 120.400 -0.034 0.000 2.228 175 D HA -0.118 4.522 4.640 -0.001 0.000 0.203 175 D C 1.186 177.480 176.300 -0.011 0.000 0.988 175 D CA 1.577 55.566 54.000 -0.019 0.000 0.864 175 D CB -0.293 40.496 40.800 -0.018 0.000 0.928 175 D HN 0.755 nan 8.370 nan 0.000 0.469 176 D N -1.735 118.657 120.400 -0.013 0.000 2.342 176 D HA 0.177 4.817 4.640 -0.001 0.000 0.221 176 D C 1.452 177.753 176.300 0.002 0.000 1.101 176 D CA 0.530 54.528 54.000 -0.004 0.000 0.837 176 D CB -0.037 40.762 40.800 -0.002 0.000 0.938 176 D HN 0.146 nan 8.370 nan 0.000 0.508 177 G N 0.064 108.864 108.800 -0.001 0.000 2.179 177 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 177 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 177 G C 0.577 175.483 174.900 0.011 0.000 0.977 177 G CA 0.876 45.981 45.100 0.009 0.000 0.641 177 G HN 0.838 nan 8.290 nan 0.000 0.533 178 T N -2.122 112.432 114.554 0.000 0.000 2.893 178 T HA 0.718 5.068 4.350 -0.001 0.000 0.279 178 T C 1.192 175.871 174.700 -0.035 0.000 0.991 178 T CA -0.366 61.736 62.100 0.004 0.000 0.950 178 T CB 1.434 70.312 68.868 0.016 0.000 1.223 178 T HN 0.356 nan 8.240 nan 0.000 0.585 179 L N 1.221 122.426 121.223 -0.029 0.000 2.741 179 L HA 0.283 4.622 4.340 -0.001 0.000 0.237 179 L C 1.501 178.319 176.870 -0.087 0.000 1.178 179 L CA -0.278 54.495 54.840 -0.111 0.000 0.973 179 L CB -0.457 41.560 42.059 -0.070 0.000 1.255 179 L HN 0.561 nan 8.230 nan 0.000 0.498 180 N N 0.526 119.203 118.700 -0.038 0.000 2.289 180 N HA -0.168 4.572 4.740 -0.001 0.000 0.184 180 N C 1.934 177.423 175.510 -0.036 0.000 1.016 180 N CA 1.453 54.497 53.050 -0.010 0.000 0.872 180 N CB -0.276 38.215 38.487 0.006 0.000 0.973 180 N HN 0.545 nan 8.380 nan 0.000 0.433 181 c N 0.186 118.736 118.600 -0.082 0.000 2.500 181 c HA 0.276 4.846 4.570 -0.001 0.000 0.273 181 c C 0.754 174.764 174.090 -0.134 0.000 1.428 181 c CA -0.735 55.538 56.329 -0.094 0.000 1.766 181 c CB -0.564 41.881 42.510 -0.108 0.000 1.817 181 c HN 0.007 nan 8.230 nan 0.000 0.543 182 R N 2.385 122.770 120.500 -0.192 0.000 2.390 182 R HA 0.434 4.774 4.340 -0.001 0.000 0.291 182 R C -0.464 175.788 176.300 -0.080 0.000 1.070 182 R CA 0.329 56.283 56.100 -0.243 0.000 1.014 182 R CB 0.499 30.503 30.300 -0.493 0.000 1.007 182 R HN 0.595 nan 8.270 nan 0.000 0.466 183 K N 1.424 121.802 120.400 -0.036 0.000 2.244 183 K HA 0.456 4.776 4.320 -0.001 0.000 0.260 183 K C -0.694 176.034 176.600 0.213 0.000 0.951 183 K CA -0.731 55.629 56.287 0.121 0.000 0.826 183 K CB 2.198 34.630 32.500 -0.113 0.000 1.108 183 K HN 0.174 nan 8.250 nan 0.000 0.433 184 V N 3.725 123.781 119.914 0.235 0.000 2.495 184 V HA 0.315 4.434 4.120 -0.001 0.000 0.298 184 V C -0.906 175.238 176.094 0.083 0.000 1.031 184 V CA -1.014 61.285 62.300 -0.003 0.000 0.871 184 V CB 1.539 33.051 31.823 -0.518 0.000 0.988 184 V HN 0.547 nan 8.190 nan 0.000 0.432 185 L N 6.383 127.446 121.223 -0.267 0.000 2.265 185 L HA 0.605 4.945 4.340 -0.001 0.000 0.289 185 L C -0.412 176.285 176.870 -0.289 0.000 1.033 185 L CA 0.114 54.644 54.840 -0.517 0.000 0.814 185 L CB 1.492 42.851 42.059 -1.168 0.000 1.203 185 L HN 0.460 nan 8.230 nan 0.000 0.423 186 V N 6.437 126.261 119.914 -0.150 0.000 2.333 186 V HA 0.318 4.438 4.120 -0.001 0.000 0.274 186 V C -0.129 175.907 176.094 -0.098 0.000 1.028 186 V CA -0.641 61.585 62.300 -0.123 0.000 0.851 186 V CB 1.390 33.200 31.823 -0.023 0.000 1.000 186 V HN 0.502 nan 8.190 nan 0.000 0.456 187 V N 4.916 124.757 119.914 -0.122 0.000 2.368 187 V HA 0.840 4.960 4.120 -0.001 0.000 0.266 187 V C 0.721 176.800 176.094 -0.024 0.000 1.045 187 V CA 0.397 62.664 62.300 -0.056 0.000 0.899 187 V CB 0.340 32.116 31.823 -0.078 0.000 1.006 187 V HN 1.234 nan 8.190 nan 0.000 0.470 188 G N 3.581 112.389 108.800 0.013 0.000 2.674 188 G HA2 0.211 4.171 3.960 -0.001 0.000 0.686 188 G HA3 0.211 4.171 3.960 -0.001 0.000 0.686 188 G C -0.466 174.463 174.900 0.048 0.000 1.195 188 G CA -0.344 44.778 45.100 0.037 0.000 0.776 188 G HN 1.219 nan 8.290 nan 0.000 0.654 189 T N -0.872 113.720 114.554 0.063 0.000 2.888 189 T HA 1.131 5.481 4.350 -0.001 0.000 0.288 189 T C 0.906 175.636 174.700 0.050 0.000 1.063 189 T CA 0.508 62.647 62.100 0.065 0.000 1.010 189 T CB 1.908 70.844 68.868 0.113 0.000 1.214 189 T HN 2.992 nan 8.240 nan 0.000 0.533 190 G N 0.908 109.726 108.800 0.030 0.000 2.396 190 G HA2 0.071 4.031 3.960 -0.001 0.000 0.254 190 G HA3 0.071 4.031 3.960 -0.001 0.000 0.254 190 G C -2.423 172.498 174.900 0.035 0.000 1.248 190 G CA -0.132 44.982 45.100 0.023 0.000 1.033 190 G HN 0.682 nan 8.290 nan 0.000 0.502 191 P HA 0.053 nan 4.420 nan 0.000 0.216 191 P C 2.094 179.426 177.300 0.054 0.000 1.153 191 P CA 1.486 64.612 63.100 0.043 0.000 0.844 191 P CB 0.085 31.819 31.700 0.058 0.000 0.787 192 I N 0.639 121.266 120.570 0.094 0.000 2.127 192 I HA -0.149 4.021 4.170 -0.001 0.000 0.241 192 I C 2.722 178.930 176.117 0.153 0.000 1.075 192 I CA 2.037 63.404 61.300 0.113 0.000 1.334 192 I CB -2.264 35.865 38.000 0.216 0.000 1.040 192 I HN 0.020 nan 8.210 nan 0.000 0.405 193 G N 0.518 109.397 108.800 0.131 0.000 2.440 193 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 193 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 193 G C 1.868 176.824 174.900 0.094 0.000 1.154 193 G CA 1.102 46.273 45.100 0.118 0.000 0.767 193 G HN 0.287 nan 8.290 nan 0.000 0.552 194 V N 0.860 120.795 119.914 0.036 0.000 2.295 194 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 194 V C 2.926 178.973 176.094 -0.077 0.000 1.049 194 V CA 1.547 63.827 62.300 -0.034 0.000 1.024 194 V CB -0.457 31.335 31.823 -0.053 0.000 0.648 194 V HN 0.347 nan 8.190 nan 0.000 0.447 195 L N -1.583 119.612 121.223 -0.047 0.000 2.046 195 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 195 L C 2.433 179.231 176.870 -0.121 0.000 1.077 195 L CA 1.679 56.471 54.840 -0.080 0.000 0.747 195 L CB -0.616 41.399 42.059 -0.073 0.000 0.896 195 L HN 0.228 nan 8.230 nan 0.000 0.432 196 F N 0.306 120.187 119.950 -0.115 0.000 2.091 196 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 196 F C 2.684 178.500 175.800 0.027 0.000 1.103 196 F CA 2.039 59.990 58.000 -0.081 0.000 1.228 196 F CB -0.900 38.077 39.000 -0.037 0.000 0.984 196 F HN 0.015 nan 8.300 nan 0.000 0.477 197 T N 0.500 115.157 114.554 0.171 0.000 2.708 197 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 197 T C 2.199 176.842 174.700 -0.094 0.000 1.037 197 T CA 1.437 63.580 62.100 0.071 0.000 1.146 197 T CB -0.617 68.237 68.868 -0.023 0.000 0.865 197 T HN 0.128 nan 8.240 nan 0.000 0.435 198 L N 0.249 121.294 121.223 -0.297 0.000 2.012 198 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 198 L C 2.429 179.114 176.870 -0.310 0.000 1.073 198 L CA 0.856 55.329 54.840 -0.611 0.000 0.748 198 L CB -0.490 40.843 42.059 -1.209 0.000 0.891 198 L HN 0.208 nan 8.230 nan 0.000 0.431 199 L N -1.136 120.010 121.223 -0.129 0.000 2.027 199 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 199 L C 2.271 178.985 176.870 -0.261 0.000 1.074 199 L CA 1.766 56.490 54.840 -0.193 0.000 0.745 199 L CB -0.634 41.251 42.059 -0.290 0.000 0.898 199 L HN 0.010 nan 8.230 nan 0.000 0.433 200 F N -0.039 119.903 119.950 -0.014 0.000 2.171 200 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 200 F C 2.542 178.388 175.800 0.077 0.000 1.090 200 F CA 1.127 59.200 58.000 0.121 0.000 1.293 200 F CB -0.469 38.629 39.000 0.164 0.000 1.013 200 F HN 0.061 nan 8.300 nan 0.000 0.486 201 R N -0.418 120.187 120.500 0.175 0.000 2.092 201 R HA -0.064 4.276 4.340 -0.001 0.000 0.231 201 R C 2.102 178.497 176.300 0.159 0.000 1.119 201 R CA 1.499 57.662 56.100 0.106 0.000 0.970 201 R CB -1.596 28.671 30.300 -0.054 0.000 0.864 201 R HN 0.217 nan 8.270 nan 0.000 0.440 202 T N 0.726 115.347 114.554 0.111 0.000 2.759 202 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 202 T C 1.293 176.059 174.700 0.110 0.000 1.042 202 T CA 1.244 63.412 62.100 0.113 0.000 1.140 202 T CB -0.253 68.623 68.868 0.013 0.000 0.864 202 T HN 0.177 nan 8.240 nan 0.000 0.455 203 Y N 0.689 121.077 120.300 0.148 0.000 2.561 203 Y HA 0.296 4.846 4.550 -0.001 0.000 0.291 203 Y C 2.136 178.128 175.900 0.154 0.000 1.141 203 Y CA -0.237 57.955 58.100 0.152 0.000 1.303 203 Y CB -0.621 37.944 38.460 0.174 0.000 1.015 203 Y HN 0.380 nan 8.280 nan 0.000 0.547 204 G N -0.658 108.311 108.800 0.282 0.000 2.176 204 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.232 204 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.232 204 G C -0.026 174.965 174.900 0.151 0.000 0.986 204 G CA -0.122 45.090 45.100 0.186 0.000 0.643 204 G HN 0.144 nan 8.290 nan 0.000 0.522 205 L N 1.510 122.857 121.223 0.207 0.000 2.467 205 L HA 0.417 4.757 4.340 -0.001 0.000 0.270 205 L C 1.012 177.936 176.870 0.090 0.000 1.205 205 L CA 0.228 55.146 54.840 0.131 0.000 0.828 205 L CB 0.395 42.544 42.059 0.150 0.000 1.101 205 L HN 0.268 nan 8.230 nan 0.000 0.479 206 E N 0.874 121.116 120.200 0.070 0.000 2.338 206 E HA 0.353 4.702 4.350 -0.001 0.000 0.272 206 E C -1.075 175.603 176.600 0.130 0.000 1.029 206 E CA -0.313 56.130 56.400 0.072 0.000 0.872 206 E CB 1.182 30.989 29.700 0.178 0.000 1.015 206 E HN 0.240 nan 8.360 nan 0.000 0.417 207 V N 3.680 123.593 119.914 -0.002 0.000 2.656 207 V HA 0.303 4.422 4.120 -0.001 0.000 0.307 207 V C -0.773 175.323 176.094 0.004 0.000 1.051 207 V CA -0.963 61.391 62.300 0.089 0.000 0.893 207 V CB 1.560 33.401 31.823 0.030 0.000 0.999 207 V HN 0.655 nan 8.190 nan 0.000 0.426 208 W N 4.815 126.150 121.300 0.057 0.000 2.471 208 W HA 0.571 5.231 4.660 0.001 0.000 0.318 208 W C -0.375 176.112 176.519 -0.054 0.000 1.034 208 W CA -0.712 56.656 57.345 0.038 0.000 1.224 208 W CB 1.923 31.439 29.460 0.094 0.000 1.335 208 W HN 0.378 nan 8.180 nan 0.000 0.452 209 M N 2.949 122.614 119.600 0.108 0.000 2.314 209 M HA 0.575 5.054 4.480 -0.001 0.000 0.342 209 M C 0.080 176.287 176.300 -0.156 0.000 1.171 209 M CA -0.188 55.126 55.300 0.023 0.000 1.098 209 M CB 1.423 34.090 32.600 0.111 0.000 1.559 209 M HN 0.359 nan 8.290 nan 0.000 0.459 210 A N 3.231 125.962 122.820 -0.148 0.000 2.398 210 A HA 0.749 5.068 4.320 -0.001 0.000 0.301 210 A C -1.263 176.237 177.584 -0.139 0.000 1.041 210 A CA -0.650 51.262 52.037 -0.207 0.000 0.711 210 A CB 1.485 20.550 19.000 0.109 0.000 1.240 210 A HN 0.985 nan 8.150 nan 0.000 0.420 211 N N -0.042 118.535 118.700 -0.204 0.000 2.708 211 N HA 0.371 5.110 4.740 -0.001 0.000 0.257 211 N C -0.638 174.850 175.510 -0.037 0.000 1.373 211 N CA -0.743 52.300 53.050 -0.012 0.000 0.843 211 N CB 1.480 40.043 38.487 0.128 0.000 1.503 211 N HN 0.574 nan 8.380 nan 0.000 0.504 212 R N 1.897 122.396 120.500 -0.001 0.000 4.680 212 R HA 0.236 4.575 4.340 -0.001 0.000 0.222 212 R C -0.442 175.858 176.300 0.000 0.000 1.803 212 R CA 0.123 56.201 56.100 -0.035 0.000 1.560 212 R CB -0.566 29.723 30.300 -0.018 0.000 1.412 212 R HN 0.521 nan 8.270 nan 0.000 0.815 213 R N -1.977 118.544 120.500 0.036 0.000 2.993 213 R HA 0.219 4.558 4.340 -0.001 0.000 0.288 213 R C -1.366 175.016 176.300 0.137 0.000 0.982 213 R CA -1.116 55.024 56.100 0.065 0.000 0.832 213 R CB 0.495 30.845 30.300 0.083 0.000 1.340 213 R HN -0.172 nan 8.270 nan 0.000 0.516 214 E N 0.804 121.039 120.200 0.060 0.000 2.345 214 E HA 0.377 4.727 4.350 -0.001 0.000 0.259 214 E C -2.155 174.355 176.600 -0.151 0.000 1.117 214 E CA -1.953 54.433 56.400 -0.023 0.000 0.913 214 E CB 0.482 30.149 29.700 -0.056 0.000 1.057 214 E HN 0.358 nan 8.360 nan 0.000 0.432 215 P HA 0.047 nan 4.420 nan 0.000 0.272 215 P C -0.121 177.064 177.300 -0.192 0.000 1.230 215 P CA -0.132 62.695 63.100 -0.456 0.000 0.788 215 P CB 0.313 31.599 31.700 -0.691 0.000 0.949 216 T N -2.687 111.790 114.554 -0.129 0.000 2.788 216 T HA 0.129 4.478 4.350 -0.001 0.000 0.280 216 T C 1.193 175.835 174.700 -0.096 0.000 0.984 216 T CA -0.371 61.681 62.100 -0.080 0.000 0.972 216 T CB 0.516 69.331 68.868 -0.087 0.000 1.039 216 T HN 0.495 nan 8.240 nan 0.000 0.530 217 E N -0.427 119.733 120.200 -0.066 0.000 2.077 217 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 217 E C 2.016 178.573 176.600 -0.071 0.000 0.989 217 E CA 1.108 57.470 56.400 -0.064 0.000 0.800 217 E CB -0.241 29.434 29.700 -0.041 0.000 0.746 217 E HN 0.510 nan 8.360 nan 0.000 0.452 218 V N 1.330 121.202 119.914 -0.069 0.000 2.287 218 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 218 V C 2.141 178.182 176.094 -0.088 0.000 1.053 218 V CA 2.328 64.585 62.300 -0.071 0.000 1.027 218 V CB -0.583 31.201 31.823 -0.064 0.000 0.646 218 V HN 0.312 nan 8.190 nan 0.000 0.447 219 E N -0.394 119.748 120.200 -0.097 0.000 2.085 219 E HA -0.315 4.035 4.350 -0.001 0.000 0.194 219 E C 2.268 178.789 176.600 -0.133 0.000 0.994 219 E CA 1.488 57.825 56.400 -0.106 0.000 0.801 219 E CB -0.196 29.440 29.700 -0.107 0.000 0.743 219 E HN 0.502 nan 8.360 nan 0.000 0.453 220 Q N 0.380 120.090 119.800 -0.149 0.000 2.135 220 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 220 Q C 1.997 177.931 176.000 -0.110 0.000 0.981 220 Q CA 2.020 57.737 55.803 -0.145 0.000 0.856 220 Q CB -0.336 28.324 28.738 -0.130 0.000 0.902 220 Q HN 0.166 nan 8.270 nan 0.000 0.425 221 T N -0.548 113.948 114.554 -0.097 0.000 2.777 221 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 221 T C 1.780 176.415 174.700 -0.109 0.000 1.040 221 T CA 1.321 63.371 62.100 -0.084 0.000 1.141 221 T CB -0.354 68.474 68.868 -0.067 0.000 0.868 221 T HN 0.101 nan 8.240 nan 0.000 0.444 222 V N 1.531 121.364 119.914 -0.135 0.000 2.287 222 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 222 V C 2.393 178.371 176.094 -0.193 0.000 1.053 222 V CA 1.579 63.763 62.300 -0.194 0.000 1.027 222 V CB -0.683 31.023 31.823 -0.194 0.000 0.646 222 V HN 0.467 nan 8.190 nan 0.000 0.447 223 I N -0.149 120.337 120.570 -0.140 0.000 2.151 223 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 223 I C 2.572 178.618 176.117 -0.119 0.000 1.080 223 I CA 2.000 63.228 61.300 -0.119 0.000 1.339 223 I CB -0.380 37.566 38.000 -0.090 0.000 1.039 223 I HN 0.402 nan 8.210 nan 0.000 0.409 224 E N 0.061 120.201 120.200 -0.100 0.000 2.076 224 E HA -0.221 4.129 4.350 -0.001 0.000 0.190 224 E C 2.103 178.664 176.600 -0.065 0.000 0.979 224 E CA 0.867 57.223 56.400 -0.075 0.000 0.807 224 E CB -0.079 29.586 29.700 -0.059 0.000 0.761 224 E HN 0.440 nan 8.360 nan 0.000 0.454 225 E N 0.280 120.436 120.200 -0.073 0.000 2.150 225 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 225 E C 1.794 178.383 176.600 -0.019 0.000 0.985 225 E CA 1.561 57.947 56.400 -0.022 0.000 0.814 225 E CB 0.195 29.890 29.700 -0.008 0.000 0.752 225 E HN 0.271 nan 8.360 nan 0.000 0.466 226 T N -2.172 112.261 114.554 -0.202 0.000 3.086 226 T HA 0.133 4.482 4.350 -0.001 0.000 0.250 226 T C 0.383 174.998 174.700 -0.141 0.000 1.074 226 T CA -0.166 61.742 62.100 -0.320 0.000 0.988 226 T CB 0.024 68.486 68.868 -0.676 0.000 0.988 226 T HN 0.051 nan 8.240 nan 0.000 0.530 227 K N 1.482 121.817 120.400 -0.108 0.000 3.244 227 K HA -0.116 4.204 4.320 -0.001 0.000 0.270 227 K C -0.707 175.796 176.600 -0.162 0.000 1.016 227 K CA 0.437 56.663 56.287 -0.102 0.000 0.754 227 K CB -2.215 30.252 32.500 -0.054 0.000 1.326 227 K HN 0.473 nan 8.250 nan 0.000 0.465 228 T N 0.912 115.354 114.554 -0.186 0.000 2.925 228 T HA 0.335 4.685 4.350 -0.001 0.000 0.285 228 T C 0.190 174.733 174.700 -0.262 0.000 1.021 228 T CA -0.876 61.084 62.100 -0.232 0.000 1.042 228 T CB 1.085 69.847 68.868 -0.176 0.000 1.037 228 T HN 0.171 nan 8.240 nan 0.000 0.481 229 N N 0.900 119.331 118.700 -0.447 0.000 2.489 229 N HA 0.389 5.128 4.740 -0.001 0.000 0.284 229 N C -1.393 174.055 175.510 -0.104 0.000 1.158 229 N CA -0.383 52.385 53.050 -0.470 0.000 0.965 229 N CB 1.751 39.434 38.487 -1.340 0.000 1.195 229 N HN 0.589 nan 8.380 nan 0.000 0.506 230 Y N 0.762 121.044 120.300 -0.029 0.000 2.442 230 Y HA 0.361 4.911 4.550 -0.000 0.000 0.344 230 Y C -1.611 174.447 175.900 0.263 0.000 0.976 230 Y CA -0.962 57.200 58.100 0.103 0.000 1.040 230 Y CB 1.282 39.758 38.460 0.026 0.000 1.228 230 Y HN 0.485 nan 8.280 nan 0.000 0.451 231 Y N 6.300 126.344 120.300 -0.427 0.000 2.338 231 Y HA 0.381 4.931 4.550 -0.001 0.000 0.333 231 Y C -0.959 174.676 175.900 -0.441 0.000 0.968 231 Y CA -1.244 56.721 58.100 -0.225 0.000 1.123 231 Y CB 0.945 39.361 38.460 -0.073 0.000 1.165 231 Y HN 0.701 nan 8.280 nan 0.000 0.452 232 N N 3.200 121.532 118.700 -0.613 0.000 2.399 232 N HA 0.002 4.741 4.740 -0.001 0.000 0.259 232 N C 0.121 175.029 175.510 -1.003 0.000 1.160 232 N CA 0.617 53.350 53.050 -0.528 0.000 0.946 232 N CB 0.823 39.178 38.487 -0.219 0.000 1.156 232 N HN 0.682 nan 8.380 nan 0.000 0.489 233 S N 1.138 116.417 115.700 -0.703 0.000 2.614 233 S HA 0.065 4.534 4.470 -0.001 0.000 0.230 233 S C 1.393 175.770 174.600 -0.372 0.000 0.952 233 S CA -0.434 57.357 58.200 -0.682 0.000 0.949 233 S CB -0.004 62.802 63.200 -0.657 0.000 0.786 233 S HN 0.374 nan 8.310 nan 0.000 0.478 234 S N 3.166 118.700 115.700 -0.277 0.000 2.402 234 S HA -0.054 4.415 4.470 -0.001 0.000 0.233 234 S C 1.181 175.713 174.600 -0.112 0.000 1.030 234 S CA 1.140 59.253 58.200 -0.144 0.000 1.003 234 S CB -0.308 62.826 63.200 -0.109 0.000 0.813 234 S HN 0.641 nan 8.310 nan 0.000 0.477 235 N N 0.926 119.544 118.700 -0.138 0.000 2.389 235 N HA 0.342 5.082 4.740 -0.001 0.000 0.260 235 N C 0.582 176.065 175.510 -0.044 0.000 1.191 235 N CA 0.539 53.546 53.050 -0.072 0.000 0.885 235 N CB 0.781 39.235 38.487 -0.054 0.000 1.162 235 N HN 0.438 nan 8.380 nan 0.000 0.512 236 G N 0.529 109.286 108.800 -0.072 0.000 2.698 236 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.225 236 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.225 236 G C -0.317 174.552 174.900 -0.051 0.000 1.345 236 G CA -0.507 44.598 45.100 0.008 0.000 0.871 236 G HN 0.320 nan 8.290 nan 0.000 0.540 237 Y N 0.258 120.632 120.300 0.124 0.000 2.481 237 Y HA 0.219 4.768 4.550 -0.001 0.000 0.247 237 Y C 2.253 178.147 175.900 -0.009 0.000 1.151 237 Y CA 0.543 58.689 58.100 0.078 0.000 1.238 237 Y CB 0.517 38.961 38.460 -0.027 0.000 1.179 237 Y HN 0.469 nan 8.280 nan 0.000 0.524 238 D N 0.823 121.302 120.400 0.132 0.000 2.116 238 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 238 D C 1.824 178.146 176.300 0.037 0.000 0.998 238 D CA 1.506 55.545 54.000 0.066 0.000 0.836 238 D CB 0.106 40.939 40.800 0.054 0.000 0.951 238 D HN 0.114 nan 8.370 nan 0.000 0.449 239 K N 0.045 120.494 120.400 0.081 0.000 2.097 239 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 239 K C 1.878 178.464 176.600 -0.023 0.000 1.050 239 K CA 0.180 56.515 56.287 0.080 0.000 0.938 239 K CB -0.491 32.119 32.500 0.185 0.000 0.718 239 K HN 0.064 nan 8.250 nan 0.000 0.442 240 L N 1.321 122.389 121.223 -0.258 0.000 2.056 240 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 240 L C 2.039 178.769 176.870 -0.234 0.000 1.078 240 L CA 1.834 56.374 54.840 -0.501 0.000 0.749 240 L CB -0.398 40.995 42.059 -1.111 0.000 0.901 240 L HN 0.077 nan 8.230 nan 0.000 0.433 241 K N -0.731 119.589 120.400 -0.134 0.000 2.063 241 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 241 K C 1.686 178.227 176.600 -0.098 0.000 1.048 241 K CA 1.877 58.110 56.287 -0.091 0.000 0.928 241 K CB -0.149 32.327 32.500 -0.041 0.000 0.713 241 K HN 0.399 nan 8.250 nan 0.000 0.442 242 D N -0.126 120.234 120.400 -0.067 0.000 2.144 242 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 242 D C 2.044 178.309 176.300 -0.058 0.000 0.978 242 D CA 1.594 55.564 54.000 -0.050 0.000 0.833 242 D CB -0.050 40.738 40.800 -0.020 0.000 0.961 242 D HN 0.339 nan 8.370 nan 0.000 0.470 243 S N -0.394 115.267 115.700 -0.064 0.000 2.388 243 S HA -0.010 4.460 4.470 -0.001 0.000 0.223 243 S C 2.083 176.627 174.600 -0.093 0.000 1.034 243 S CA 0.390 58.562 58.200 -0.047 0.000 0.963 243 S CB -0.182 63.018 63.200 0.001 0.000 0.827 243 S HN 0.089 nan 8.310 nan 0.000 0.481 244 V N 0.995 120.796 119.914 -0.188 0.000 3.379 244 V HA 0.453 4.573 4.120 -0.001 0.000 0.249 244 V C 1.540 177.383 176.094 -0.417 0.000 1.184 244 V CA 0.634 62.735 62.300 -0.333 0.000 1.106 244 V CB -0.679 30.791 31.823 -0.588 0.000 0.826 244 V HN 0.866 nan 8.190 nan 0.000 0.465 245 G N 0.941 109.543 108.800 -0.331 0.000 2.481 245 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.230 245 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.230 245 G C -0.279 174.393 174.900 -0.381 0.000 1.210 245 G CA -0.099 44.820 45.100 -0.302 0.000 0.936 245 G HN 0.345 nan 8.290 nan 0.000 0.583 246 K N -0.765 119.411 120.400 -0.373 0.000 2.211 246 K HA 0.730 5.049 4.320 -0.001 0.000 0.237 246 K C -1.022 175.267 176.600 -0.517 0.000 1.002 246 K CA -0.528 55.597 56.287 -0.271 0.000 0.885 246 K CB 1.246 33.676 32.500 -0.116 0.000 1.136 246 K HN 0.271 nan 8.250 nan 0.000 0.448 247 F N 0.299 120.142 119.950 -0.177 0.000 2.522 247 F HA 0.194 4.720 4.527 -0.002 0.000 0.324 247 F C 1.169 176.932 175.800 -0.062 0.000 1.077 247 F CA -0.541 57.365 58.000 -0.156 0.000 0.944 247 F CB 1.630 40.519 39.000 -0.186 0.000 1.175 247 F HN 0.543 nan 8.300 nan 0.000 0.468 248 D N 0.854 121.339 120.400 0.141 0.000 2.234 248 D HA 0.037 4.676 4.640 -0.001 0.000 0.205 248 D C -0.027 176.436 176.300 0.271 0.000 0.962 248 D CA 1.336 55.472 54.000 0.227 0.000 0.855 248 D CB 0.655 41.587 40.800 0.219 0.000 0.951 248 D HN 0.037 nan 8.370 nan 0.000 0.500 249 V N 1.485 121.506 119.914 0.179 0.000 2.760 249 V HA 0.394 4.514 4.120 -0.001 0.000 0.309 249 V C -0.420 175.658 176.094 -0.027 0.000 1.077 249 V CA -0.721 61.628 62.300 0.083 0.000 0.910 249 V CB 2.913 34.762 31.823 0.044 0.000 1.008 249 V HN -0.095 nan 8.190 nan 0.000 0.424 250 I N 5.065 125.592 120.570 -0.072 0.000 2.466 250 I HA 0.504 4.674 4.170 -0.001 0.000 0.289 250 I C -1.172 174.842 176.117 -0.171 0.000 1.026 250 I CA -0.608 60.587 61.300 -0.176 0.000 1.078 250 I CB 2.138 40.017 38.000 -0.201 0.000 1.249 250 I HN 0.328 nan 8.210 nan 0.000 0.429 251 I N 4.488 124.916 120.570 -0.236 0.000 2.362 251 I HA 0.212 4.382 4.170 -0.001 0.000 0.289 251 I C -0.298 175.661 176.117 -0.265 0.000 0.994 251 I CA -0.376 60.739 61.300 -0.308 0.000 1.158 251 I CB 1.513 39.156 38.000 -0.595 0.000 1.315 251 I HN 0.519 nan 8.210 nan 0.000 0.451 252 D N 6.129 126.415 120.400 -0.191 0.000 2.352 252 D HA 0.410 5.050 4.640 -0.001 0.000 0.245 252 D C 0.237 176.485 176.300 -0.085 0.000 1.224 252 D CA -0.081 53.844 54.000 -0.125 0.000 0.879 252 D CB 1.015 41.764 40.800 -0.085 0.000 1.057 252 D HN 0.620 nan 8.370 nan 0.000 0.491 253 A N 3.416 126.192 122.820 -0.073 0.000 2.749 253 A HA 0.410 4.730 4.320 -0.001 0.000 0.299 253 A C 0.121 177.743 177.584 0.063 0.000 1.105 253 A CA -0.396 51.651 52.037 0.018 0.000 0.987 253 A CB -0.141 18.831 19.000 -0.046 0.000 1.180 253 A HN 0.490 nan 8.150 nan 0.000 0.528 254 T N -3.513 111.070 114.554 0.047 0.000 2.912 254 T HA 0.594 4.943 4.350 -0.001 0.000 0.299 254 T C 0.069 174.801 174.700 0.054 0.000 1.052 254 T CA 0.028 62.161 62.100 0.056 0.000 0.996 254 T CB 1.664 70.555 68.868 0.040 0.000 1.070 254 T HN 0.609 nan 8.240 nan 0.000 0.465 255 G N 0.838 109.682 108.800 0.074 0.000 4.699 255 G HA2 0.626 4.585 3.960 -0.001 0.000 0.308 255 G HA3 0.626 4.585 3.960 -0.001 0.000 0.308 255 G C 0.197 175.141 174.900 0.073 0.000 1.399 255 G CA -0.217 44.934 45.100 0.084 0.000 1.221 255 G HN 1.117 nan 8.290 nan 0.000 0.596 256 A N 0.101 122.953 122.820 0.054 0.000 2.624 256 A HA 0.683 5.003 4.320 -0.001 0.000 0.267 256 A C 0.127 177.735 177.584 0.040 0.000 1.282 256 A CA -0.635 51.431 52.037 0.048 0.000 0.934 256 A CB 0.551 19.578 19.000 0.046 0.000 1.510 256 A HN 0.307 nan 8.150 nan 0.000 0.477 257 D N -0.168 120.253 120.400 0.035 0.000 2.472 257 D HA 0.074 4.714 4.640 -0.001 0.000 0.237 257 D C 1.601 177.914 176.300 0.021 0.000 1.141 257 D CA 0.636 54.653 54.000 0.028 0.000 0.875 257 D CB 1.102 41.918 40.800 0.026 0.000 1.192 257 D HN 0.402 nan 8.370 nan 0.000 0.450 258 V N 1.803 121.727 119.914 0.017 0.000 2.867 258 V HA -0.207 3.913 4.120 -0.001 0.000 0.260 258 V C 1.543 177.637 176.094 0.000 0.000 1.099 258 V CA 1.403 63.708 62.300 0.007 0.000 1.122 258 V CB -0.826 31.002 31.823 0.008 0.000 0.708 258 V HN 0.441 nan 8.190 nan 0.000 0.490 259 N N 1.610 120.314 118.700 0.007 0.000 2.430 259 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 259 N C 1.861 177.373 175.510 0.003 0.000 1.032 259 N CA 1.523 54.576 53.050 0.006 0.000 0.893 259 N CB -0.427 38.069 38.487 0.014 0.000 0.957 259 N HN 0.742 nan 8.380 nan 0.000 0.442 260 I N -0.439 120.133 120.570 0.004 0.000 2.264 260 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 260 I C 1.346 177.424 176.117 -0.065 0.000 1.111 260 I CA 1.593 62.890 61.300 -0.006 0.000 1.382 260 I CB -1.138 36.866 38.000 0.006 0.000 1.060 260 I HN 0.166 nan 8.210 nan 0.000 0.418 261 L N 1.499 122.686 121.223 -0.060 0.000 2.083 261 L HA -0.051 4.289 4.340 -0.001 0.000 0.209 261 L C 2.939 179.760 176.870 -0.082 0.000 1.083 261 L CA 1.403 56.194 54.840 -0.082 0.000 0.752 261 L CB -1.409 40.616 42.059 -0.057 0.000 0.899 261 L HN 0.375 nan 8.230 nan 0.000 0.433 262 G N -0.008 108.761 108.800 -0.052 0.000 2.432 262 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 262 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 262 G C 1.417 176.284 174.900 -0.054 0.000 1.135 262 G CA 0.600 45.674 45.100 -0.043 0.000 0.767 262 G HN 0.330 nan 8.290 nan 0.000 0.550 263 N N 0.171 118.833 118.700 -0.063 0.000 2.333 263 N HA -0.063 4.676 4.740 -0.001 0.000 0.178 263 N C 2.439 177.809 175.510 -0.234 0.000 1.018 263 N CA 1.508 54.522 53.050 -0.060 0.000 0.882 263 N CB 0.038 38.558 38.487 0.054 0.000 0.984 263 N HN 0.395 nan 8.380 nan 0.000 0.434 264 V N -1.677 118.033 119.914 -0.340 0.000 3.125 264 V HA 0.177 4.296 4.120 -0.001 0.000 0.249 264 V C 2.098 178.036 176.094 -0.259 0.000 1.113 264 V CA 0.340 62.359 62.300 -0.468 0.000 1.106 264 V CB -0.550 30.940 31.823 -0.555 0.000 0.768 264 V HN -0.016 nan 8.190 nan 0.000 0.468 265 I N 1.165 121.633 120.570 -0.170 0.000 2.194 265 I HA -0.144 4.026 4.170 -0.001 0.000 0.246 265 I C -0.191 175.874 176.117 -0.087 0.000 1.093 265 I CA 1.963 63.197 61.300 -0.110 0.000 1.355 265 I CB -1.302 36.651 38.000 -0.078 0.000 1.046 265 I HN 0.372 nan 8.210 nan 0.000 0.413 266 P HA -0.104 nan 4.420 nan 0.000 0.231 266 P C 1.139 178.408 177.300 -0.052 0.000 1.158 266 P CA 1.049 64.113 63.100 -0.059 0.000 0.763 266 P CB 0.069 31.740 31.700 -0.048 0.000 0.805 267 L N -2.395 118.787 121.223 -0.070 0.000 2.640 267 L HA 0.168 4.507 4.340 -0.001 0.000 0.230 267 L C 0.683 177.576 176.870 0.038 0.000 1.123 267 L CA -0.043 54.789 54.840 -0.014 0.000 0.900 267 L CB -0.433 41.606 42.059 -0.033 0.000 1.146 267 L HN -0.030 nan 8.230 nan 0.000 0.484 268 L N 0.251 121.468 121.223 -0.009 0.000 2.367 268 L HA 0.522 4.862 4.340 -0.001 0.000 0.275 268 L C 0.902 177.782 176.870 0.016 0.000 1.129 268 L CA 0.131 54.980 54.840 0.016 0.000 0.839 268 L CB 0.566 42.618 42.059 -0.012 0.000 1.133 268 L HN 0.092 nan 8.230 nan 0.000 0.453 269 G N 4.416 113.236 108.800 0.033 0.000 2.535 269 G HA2 0.350 4.309 3.960 -0.001 0.000 0.303 269 G HA3 0.350 4.309 3.960 -0.001 0.000 0.303 269 G C -0.424 174.499 174.900 0.039 0.000 1.237 269 G CA -0.897 44.212 45.100 0.015 0.000 0.986 269 G HN 0.662 nan 8.290 nan 0.000 0.494 270 R N 0.464 120.984 120.500 0.034 0.000 2.585 270 R HA -0.021 4.319 4.340 -0.001 0.000 0.275 270 R C 0.243 176.595 176.300 0.086 0.000 1.018 270 R CA 0.424 56.553 56.100 0.049 0.000 1.072 270 R CB 0.121 30.445 30.300 0.040 0.000 0.953 270 R HN 0.666 nan 8.270 nan 0.000 0.419 271 N N -0.814 117.925 118.700 0.065 0.000 2.778 271 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 271 N C 0.243 175.775 175.510 0.037 0.000 1.069 271 N CA 1.396 54.476 53.050 0.051 0.000 0.831 271 N CB -1.434 37.112 38.487 0.097 0.000 1.142 271 N HN 0.812 nan 8.380 nan 0.000 0.573 272 G N -0.430 108.409 108.800 0.066 0.000 2.616 272 G HA2 0.523 4.483 3.960 -0.001 0.000 0.268 272 G HA3 0.523 4.483 3.960 -0.001 0.000 0.268 272 G C -0.191 174.713 174.900 0.007 0.000 1.213 272 G CA -0.179 44.971 45.100 0.083 0.000 0.926 272 G HN 0.101 nan 8.290 nan 0.000 0.523 273 V N 0.607 120.532 119.914 0.019 0.000 2.531 273 V HA 0.330 4.450 4.120 -0.001 0.000 0.301 273 V C -0.652 175.442 176.094 -0.001 0.000 1.034 273 V CA -0.702 61.591 62.300 -0.012 0.000 0.865 273 V CB 1.581 33.385 31.823 -0.032 0.000 0.995 273 V HN 0.650 nan 8.190 nan 0.000 0.424 274 L N 4.893 126.105 121.223 -0.019 0.000 2.255 274 L HA 0.800 5.139 4.340 -0.001 0.000 0.289 274 L C 0.586 177.441 176.870 -0.026 0.000 1.046 274 L CA 0.258 55.075 54.840 -0.038 0.000 0.816 274 L CB 0.843 42.872 42.059 -0.051 0.000 1.197 274 L HN 0.712 nan 8.230 nan 0.000 0.427 275 G N 6.524 115.307 108.800 -0.029 0.000 2.327 275 G HA2 0.470 4.430 3.960 -0.001 0.000 0.302 275 G HA3 0.470 4.430 3.960 -0.001 0.000 0.302 275 G C -0.653 174.231 174.900 -0.027 0.000 1.113 275 G CA -0.574 44.525 45.100 -0.002 0.000 0.921 275 G HN 0.609 nan 8.290 nan 0.000 0.425 276 L N 3.366 124.584 121.223 -0.008 0.000 2.282 276 L HA 0.339 4.678 4.340 -0.001 0.000 0.287 276 L C 0.511 177.368 176.870 -0.022 0.000 1.075 276 L CA -0.563 54.258 54.840 -0.033 0.000 0.839 276 L CB 0.843 42.875 42.059 -0.046 0.000 1.219 276 L HN 0.673 nan 8.230 nan 0.000 0.434 277 F N 1.479 121.310 119.950 -0.198 0.000 2.557 277 F HA 0.386 4.912 4.527 -0.001 0.000 0.278 277 F C 1.696 177.252 175.800 -0.407 0.000 1.051 277 F CA -0.088 57.779 58.000 -0.222 0.000 1.357 277 F CB 0.382 39.341 39.000 -0.068 0.000 1.104 277 F HN 0.401 nan 8.300 nan 0.000 0.654 278 G N 0.625 109.376 108.800 -0.081 0.000 2.554 278 G HA2 0.133 4.093 3.960 -0.001 0.000 0.238 278 G HA3 0.133 4.093 3.960 -0.001 0.000 0.238 278 G C -1.103 173.549 174.900 -0.413 0.000 1.259 278 G CA -0.415 44.580 45.100 -0.175 0.000 0.843 278 G HN 0.201 nan 8.290 nan 0.000 0.582 279 F N 1.398 121.339 119.950 -0.015 0.000 2.334 279 F HA 0.246 4.772 4.527 -0.001 0.000 0.365 279 F C 1.140 176.937 175.800 -0.005 0.000 1.124 279 F CA -0.524 57.459 58.000 -0.029 0.000 1.166 279 F CB 0.820 39.792 39.000 -0.047 0.000 1.355 279 F HN 0.221 nan 8.300 nan 0.000 0.532 280 S N 0.915 116.695 115.700 0.133 0.000 2.568 280 S HA 0.048 4.518 4.470 -0.001 0.000 0.282 280 S C 1.189 175.844 174.600 0.092 0.000 1.338 280 S CA 0.072 58.323 58.200 0.086 0.000 1.045 280 S CB 0.824 64.054 63.200 0.050 0.000 0.873 280 S HN 0.777 nan 8.310 nan 0.000 0.516 281 T N -2.035 112.560 114.554 0.067 0.000 2.975 281 T HA 0.308 4.658 4.350 -0.001 0.000 0.257 281 T C 0.357 175.078 174.700 0.035 0.000 1.003 281 T CA 0.081 62.213 62.100 0.053 0.000 0.932 281 T CB 0.020 68.920 68.868 0.054 0.000 1.087 281 T HN 0.646 nan 8.240 nan 0.000 0.512 282 S N -0.505 115.215 115.700 0.033 0.000 2.588 282 S HA 0.750 5.220 4.470 -0.001 0.000 0.269 282 S C -0.014 174.600 174.600 0.022 0.000 1.157 282 S CA -0.336 57.879 58.200 0.024 0.000 0.824 282 S CB 1.428 64.642 63.200 0.023 0.000 1.126 282 S HN 1.525 nan 8.310 nan 0.000 0.464 283 G N 0.223 109.033 108.800 0.017 0.000 2.712 283 G HA2 0.317 4.276 3.960 -0.001 0.000 0.683 283 G HA3 0.317 4.276 3.960 -0.001 0.000 0.683 283 G C -0.453 174.455 174.900 0.013 0.000 1.320 283 G CA -0.267 44.842 45.100 0.015 0.000 0.847 283 G HN 1.915 nan 8.290 nan 0.000 0.553 284 S N -1.496 114.210 115.700 0.011 0.000 2.619 284 S HA 0.624 5.093 4.470 -0.001 0.000 0.280 284 S C -0.682 173.923 174.600 0.008 0.000 1.150 284 S CA 0.221 58.426 58.200 0.010 0.000 0.978 284 S CB 1.648 64.854 63.200 0.009 0.000 1.041 284 S HN 2.079 nan 8.310 nan 0.000 0.485 285 V N 7.285 127.203 119.914 0.006 0.000 2.370 285 V HA 0.742 4.861 4.120 -0.001 0.000 0.283 285 V C -2.268 173.827 176.094 0.002 0.000 1.023 285 V CA -1.882 60.420 62.300 0.002 0.000 0.857 285 V CB 1.365 33.186 31.823 -0.004 0.000 0.985 285 V HN 0.856 nan 8.190 nan 0.000 0.443 286 P HA 0.416 nan 4.420 nan 0.000 0.286 286 P C -1.370 175.931 177.300 0.001 0.000 1.269 286 P CA -0.461 62.642 63.100 0.007 0.000 0.787 286 P CB 1.427 33.133 31.700 0.010 0.000 0.920 287 L N 4.016 125.242 121.223 0.006 0.000 2.298 287 L HA 0.297 4.637 4.340 -0.001 0.000 0.284 287 L C 0.444 177.322 176.870 0.014 0.000 1.013 287 L CA -0.309 54.531 54.840 0.000 0.000 0.824 287 L CB 0.974 43.033 42.059 -0.000 0.000 1.221 287 L HN 0.436 nan 8.230 nan 0.000 0.418 288 D N 0.497 120.894 120.400 -0.005 0.000 2.348 288 D HA 0.110 4.749 4.640 -0.001 0.000 0.249 288 D C 1.115 177.414 176.300 -0.002 0.000 1.110 288 D CA -0.392 53.610 54.000 0.003 0.000 0.967 288 D CB 0.461 41.222 40.800 -0.065 0.000 1.139 288 D HN 0.541 nan 8.370 nan 0.000 0.466 289 Y N -0.489 119.812 120.300 0.002 0.000 2.256 289 Y HA -0.092 4.460 4.550 0.004 0.000 0.288 289 Y C 1.635 177.540 175.900 0.008 0.000 1.155 289 Y CA 0.959 59.061 58.100 0.002 0.000 1.203 289 Y CB -0.432 38.030 38.460 0.003 0.000 0.980 289 Y HN 0.193 nan 8.280 nan 0.000 0.530 290 K N 0.232 120.251 120.400 -0.634 0.000 2.057 290 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 290 K C 2.071 178.577 176.600 -0.157 0.000 1.050 290 K CA 1.805 57.847 56.287 -0.407 0.000 0.935 290 K CB -0.367 31.849 32.500 -0.473 0.000 0.715 290 K HN 0.341 nan 8.250 nan 0.000 0.439 291 T N 2.022 116.494 114.554 -0.137 0.000 2.708 291 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 291 T C 1.910 176.591 174.700 -0.032 0.000 1.037 291 T CA 1.071 63.130 62.100 -0.069 0.000 1.146 291 T CB -0.148 68.684 68.868 -0.061 0.000 0.865 291 T HN 0.082 nan 8.240 nan 0.000 0.435 292 L N 1.096 122.309 121.223 -0.017 0.000 2.072 292 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 292 L C 2.946 179.820 176.870 0.005 0.000 1.079 292 L CA 1.273 56.115 54.840 0.003 0.000 0.752 292 L CB -0.606 41.467 42.059 0.022 0.000 0.906 292 L HN 0.422 nan 8.230 nan 0.000 0.436 293 Q N -0.499 119.315 119.800 0.024 0.000 2.224 293 Q HA -0.226 4.114 4.340 -0.001 0.000 0.203 293 Q C 1.956 177.986 176.000 0.051 0.000 0.970 293 Q CA 1.312 57.125 55.803 0.018 0.000 0.865 293 Q CB -0.344 28.439 28.738 0.075 0.000 0.922 293 Q HN 0.387 nan 8.270 nan 0.000 0.445 294 E N 1.252 121.497 120.200 0.076 0.000 2.152 294 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 294 E C 1.922 178.560 176.600 0.063 0.000 0.983 294 E CA 0.669 57.131 56.400 0.103 0.000 0.818 294 E CB -0.018 29.708 29.700 0.043 0.000 0.758 294 E HN 0.534 nan 8.360 nan 0.000 0.467 295 I N 0.333 120.916 120.570 0.021 0.000 2.208 295 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 295 I C 2.435 178.550 176.117 -0.003 0.000 1.097 295 I CA 0.733 62.036 61.300 0.005 0.000 1.363 295 I CB -0.124 37.871 38.000 -0.008 0.000 1.051 295 I HN -0.021 nan 8.210 nan 0.000 0.413 296 V N 0.094 119.988 119.914 -0.033 0.000 2.261 296 V HA -0.345 3.774 4.120 -0.001 0.000 0.246 296 V C 2.234 178.291 176.094 -0.061 0.000 1.047 296 V CA 2.193 64.444 62.300 -0.081 0.000 1.015 296 V CB -0.990 30.737 31.823 -0.160 0.000 0.642 296 V HN 0.441 nan 8.190 nan 0.000 0.446 297 H N 0.251 119.323 119.070 0.002 0.000 2.489 297 H HA -0.096 4.457 4.556 -0.006 0.000 0.293 297 H C 1.943 177.271 175.328 0.001 0.000 1.066 297 H CA 1.608 57.657 56.048 0.002 0.000 1.305 297 H CB 0.108 29.871 29.762 0.002 0.000 1.386 297 H HN 0.630 nan 8.280 nan 0.000 0.551 298 T N -3.011 111.608 114.554 0.109 0.000 3.182 298 T HA 0.078 4.427 4.350 -0.001 0.000 0.277 298 T C 0.270 174.993 174.700 0.038 0.000 1.013 298 T CA -0.407 61.733 62.100 0.067 0.000 0.900 298 T CB 0.025 68.925 68.868 0.052 0.000 1.098 298 T HN 0.335 nan 8.240 nan 0.000 0.543 299 N N 1.332 120.047 118.700 0.025 0.000 2.708 299 N HA -0.147 4.593 4.740 -0.001 0.000 0.249 299 N C -0.516 174.988 175.510 -0.010 0.000 1.097 299 N CA 0.742 53.794 53.050 0.003 0.000 0.710 299 N CB -0.995 37.494 38.487 0.003 0.000 1.032 299 N HN 0.635 nan 8.380 nan 0.000 0.551 300 K N 0.863 121.260 120.400 -0.005 0.000 2.202 300 K HA 0.349 4.668 4.320 -0.001 0.000 0.264 300 K C 0.818 177.404 176.600 -0.024 0.000 1.010 300 K CA 0.097 56.376 56.287 -0.013 0.000 0.940 300 K CB 0.720 33.217 32.500 -0.005 0.000 0.983 300 K HN 0.219 nan 8.250 nan 0.000 0.475 301 T N -1.120 113.415 114.554 -0.031 0.000 2.893 301 T HA 0.626 4.975 4.350 -0.001 0.000 0.291 301 T C -0.258 174.428 174.700 -0.023 0.000 1.028 301 T CA -0.899 61.183 62.100 -0.030 0.000 0.995 301 T CB 0.876 69.718 68.868 -0.044 0.000 1.051 301 T HN 0.343 nan 8.240 nan 0.000 0.470 302 I N 2.352 122.913 120.570 -0.016 0.000 2.436 302 I HA 0.525 4.695 4.170 -0.001 0.000 0.289 302 I C -0.773 175.343 176.117 -0.002 0.000 1.010 302 I CA -1.122 60.171 61.300 -0.013 0.000 1.098 302 I CB 1.642 39.633 38.000 -0.015 0.000 1.266 302 I HN 0.588 nan 8.210 nan 0.000 0.434 303 I N 4.401 124.974 120.570 0.005 0.000 2.582 303 I HA 0.508 4.678 4.170 -0.001 0.000 0.292 303 I C 0.429 176.557 176.117 0.017 0.000 1.066 303 I CA -0.829 60.483 61.300 0.020 0.000 1.053 303 I CB 2.013 40.037 38.000 0.039 0.000 1.241 303 I HN 0.582 nan 8.210 nan 0.000 0.421 304 G N 6.415 115.221 108.800 0.010 0.000 2.355 304 G HA2 0.584 4.543 3.960 -0.001 0.000 0.276 304 G HA3 0.584 4.543 3.960 -0.001 0.000 0.276 304 G C -0.627 174.260 174.900 -0.022 0.000 1.198 304 G CA -0.361 44.730 45.100 -0.015 0.000 0.876 304 G HN 0.487 nan 8.290 nan 0.000 0.478 305 L N 2.948 124.154 121.223 -0.027 0.000 2.319 305 L HA 0.611 4.950 4.340 -0.001 0.000 0.281 305 L C -0.416 176.374 176.870 -0.133 0.000 1.005 305 L CA -0.893 53.958 54.840 0.017 0.000 0.828 305 L CB 1.867 44.075 42.059 0.248 0.000 1.227 305 L HN 0.308 nan 8.230 nan 0.000 0.415 306 V N 4.599 124.413 119.914 -0.168 0.000 2.851 306 V HA 0.474 4.594 4.120 -0.001 0.000 0.307 306 V C -0.678 175.304 176.094 -0.186 0.000 1.129 306 V CA -0.389 61.781 62.300 -0.217 0.000 0.932 306 V CB 2.029 33.759 31.823 -0.154 0.000 1.024 306 V HN 0.972 nan 8.190 nan 0.000 0.426 307 N N 3.424 122.050 118.700 -0.124 0.000 4.065 307 N HA -0.122 4.618 4.740 -0.001 0.000 0.309 307 N C -0.290 175.207 175.510 -0.020 0.000 2.189 307 N CA 0.809 53.816 53.050 -0.071 0.000 2.863 307 N CB -0.140 38.263 38.487 -0.140 0.000 0.362 307 N HN 1.202 nan 8.380 nan 0.000 0.685 308 G N 2.222 111.063 108.800 0.068 0.000 2.412 308 G HA2 0.542 4.502 3.960 -0.001 0.000 0.318 308 G HA3 0.542 4.502 3.960 -0.001 0.000 0.318 308 G C -0.456 174.728 174.900 0.473 0.000 1.146 308 G CA -0.222 44.984 45.100 0.178 0.000 0.882 308 G HN 0.586 nan 8.290 nan 0.000 0.501 309 Q N -0.142 120.084 119.800 0.710 0.000 2.962 309 Q HA 0.303 4.642 4.340 -0.001 0.000 0.282 309 Q C 1.304 177.539 176.000 0.391 0.000 1.058 309 Q CA -1.001 55.081 55.803 0.466 0.000 0.854 309 Q CB 1.606 30.524 28.738 0.300 0.000 1.441 309 Q HN 0.658 nan 8.270 nan 0.000 0.497 310 K N 0.793 121.256 120.400 0.106 0.000 2.044 310 K HA -0.153 4.167 4.320 -0.001 0.000 0.210 310 K C -0.893 175.745 176.600 0.062 0.000 1.049 310 K CA 1.894 58.188 56.287 0.010 0.000 0.927 310 K CB -0.770 31.695 32.500 -0.057 0.000 0.713 310 K HN 0.285 nan 8.250 nan 0.000 0.443 311 P HA -0.148 nan 4.420 nan 0.000 0.218 311 P C 0.459 177.704 177.300 -0.092 0.000 1.149 311 P CA 1.580 64.591 63.100 -0.149 0.000 0.817 311 P CB -0.127 31.395 31.700 -0.297 0.000 0.785 312 H N -1.920 117.267 119.070 0.196 0.000 2.395 312 H HA 0.008 4.564 4.556 -0.001 0.000 0.299 312 H C 1.820 177.236 175.328 0.148 0.000 1.070 312 H CA 0.700 56.842 56.048 0.157 0.000 1.356 312 H CB -0.809 29.041 29.762 0.146 0.000 1.401 312 H HN 0.027 nan 8.280 nan 0.000 0.524 313 F N 1.549 121.571 119.950 0.121 0.000 2.126 313 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 313 F C 2.430 178.242 175.800 0.021 0.000 1.096 313 F CA 1.438 59.480 58.000 0.070 0.000 1.255 313 F CB -0.407 38.636 39.000 0.072 0.000 0.997 313 F HN 0.199 nan 8.300 nan 0.000 0.479 314 Q N -0.579 119.341 119.800 0.200 0.000 2.119 314 Q HA -0.242 4.098 4.340 -0.001 0.000 0.201 314 Q C 2.235 178.229 176.000 -0.009 0.000 0.972 314 Q CA 1.390 57.238 55.803 0.075 0.000 0.847 314 Q CB -0.335 28.427 28.738 0.039 0.000 0.903 314 Q HN 0.507 nan 8.270 nan 0.000 0.433 315 Q N 0.283 120.080 119.800 -0.005 0.000 2.079 315 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 315 Q C 2.011 177.908 176.000 -0.171 0.000 0.974 315 Q CA 1.286 57.030 55.803 -0.098 0.000 0.840 315 Q CB -0.102 28.656 28.738 0.033 0.000 0.898 315 Q HN 0.384 nan 8.270 nan 0.000 0.430 316 A N -0.251 122.534 122.820 -0.058 0.000 1.908 316 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 316 A C 2.208 179.683 177.584 -0.181 0.000 1.181 316 A CA 1.619 53.589 52.037 -0.113 0.000 0.627 316 A CB -0.859 18.073 19.000 -0.113 0.000 0.818 316 A HN 0.309 nan 8.150 nan 0.000 0.445 317 V N -0.358 119.488 119.914 -0.113 0.000 2.287 317 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 317 V C 2.590 178.579 176.094 -0.176 0.000 1.053 317 V CA 2.087 64.324 62.300 -0.106 0.000 1.027 317 V CB -0.744 31.059 31.823 -0.033 0.000 0.646 317 V HN 0.393 nan 8.190 nan 0.000 0.447 318 V N -0.413 119.366 119.914 -0.226 0.000 2.343 318 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 318 V C 2.195 178.081 176.094 -0.348 0.000 1.051 318 V CA 2.357 64.493 62.300 -0.273 0.000 1.036 318 V CB -0.921 30.714 31.823 -0.313 0.000 0.654 318 V HN 0.668 nan 8.190 nan 0.000 0.451 319 H N -0.643 118.191 119.070 -0.393 0.000 2.357 319 H HA -0.045 4.511 4.556 -0.001 0.000 0.301 319 H C 2.288 176.911 175.328 -1.175 0.000 1.082 319 H CA 1.358 56.957 56.048 -0.749 0.000 1.342 319 H CB -0.076 29.206 29.762 -0.800 0.000 1.389 319 H HN 0.265 nan 8.280 nan 0.000 0.511 320 L N 0.293 121.061 121.223 -0.757 0.000 2.042 320 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 320 L C 2.834 179.569 176.870 -0.225 0.000 1.076 320 L CA 0.955 55.495 54.840 -0.500 0.000 0.749 320 L CB -0.478 41.439 42.059 -0.236 0.000 0.893 320 L HN 0.354 nan 8.230 nan 0.000 0.432 321 A N 0.043 122.748 122.820 -0.191 0.000 1.908 321 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 321 A C 2.552 180.096 177.584 -0.067 0.000 1.181 321 A CA 2.228 54.209 52.037 -0.094 0.000 0.627 321 A CB -0.840 18.107 19.000 -0.088 0.000 0.818 321 A HN 0.543 nan 8.150 nan 0.000 0.445 322 S N -1.470 114.157 115.700 -0.122 0.000 2.382 322 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 322 S C 1.739 176.400 174.600 0.101 0.000 1.027 322 S CA 1.348 59.529 58.200 -0.032 0.000 0.991 322 S CB -0.695 62.495 63.200 -0.018 0.000 0.823 322 S HN 0.661 nan 8.310 nan 0.000 0.469 323 W N 2.286 123.590 121.300 0.007 0.000 2.465 323 W HA 0.231 4.890 4.660 -0.001 0.000 0.268 323 W C 2.158 178.683 176.519 0.010 0.000 1.242 323 W CA 0.079 57.438 57.345 0.024 0.000 1.248 323 W CB -0.750 28.785 29.460 0.125 0.000 1.118 323 W HN 0.439 nan 8.180 nan 0.000 0.587 324 K N -0.703 119.818 120.400 0.202 0.000 2.280 324 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 324 K C 1.744 178.385 176.600 0.069 0.000 1.047 324 K CA 1.631 57.988 56.287 0.116 0.000 0.942 324 K CB -0.151 32.391 32.500 0.069 0.000 0.739 324 K HN 0.016 nan 8.250 nan 0.000 0.457 325 T N 0.549 115.130 114.554 0.045 0.000 3.046 325 T HA 0.145 4.494 4.350 -0.001 0.000 0.242 325 T C 1.743 176.410 174.700 -0.055 0.000 1.018 325 T CA 0.156 62.256 62.100 -0.000 0.000 1.131 325 T CB 0.184 69.046 68.868 -0.009 0.000 0.904 325 T HN 0.014 nan 8.240 nan 0.000 0.459 326 L N -0.319 120.829 121.223 -0.125 0.000 2.068 326 L HA 0.075 4.415 4.340 -0.001 0.000 0.204 326 L C 0.282 176.851 176.870 -0.502 0.000 1.076 326 L CA 1.162 55.748 54.840 -0.423 0.000 0.753 326 L CB -0.080 41.554 42.059 -0.707 0.000 0.910 326 L HN 0.300 nan 8.230 nan 0.000 0.439 327 Y N -1.192 119.138 120.300 0.050 0.000 2.470 327 Y HA 0.269 4.818 4.550 -0.001 0.000 0.352 327 Y C -1.755 174.148 175.900 0.005 0.000 0.967 327 Y CA -2.887 55.195 58.100 -0.029 0.000 1.121 327 Y CB -0.379 37.980 38.460 -0.169 0.000 1.149 327 Y HN -0.039 nan 8.280 nan 0.000 0.641 328 P HA -0.161 nan 4.420 nan 0.000 0.217 328 P C 1.003 178.345 177.300 0.070 0.000 1.150 328 P CA 1.557 64.710 63.100 0.088 0.000 0.832 328 P CB 0.638 32.370 31.700 0.053 0.000 0.787 329 K N 0.108 120.541 120.400 0.055 0.000 2.026 329 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 329 K C 2.417 179.024 176.600 0.012 0.000 1.048 329 K CA 1.517 57.820 56.287 0.026 0.000 0.929 329 K CB -0.702 31.805 32.500 0.012 0.000 0.713 329 K HN 0.006 nan 8.250 nan 0.000 0.439 330 A N 1.632 124.454 122.820 0.003 0.000 1.908 330 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 330 A C 2.396 179.979 177.584 -0.001 0.000 1.181 330 A CA 1.951 53.960 52.037 -0.046 0.000 0.627 330 A CB -0.784 18.126 19.000 -0.150 0.000 0.818 330 A HN 0.350 nan 8.150 nan 0.000 0.445 331 A N -0.471 122.390 122.820 0.069 0.000 1.933 331 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 331 A C 2.045 179.676 177.584 0.078 0.000 1.175 331 A CA 1.774 53.887 52.037 0.127 0.000 0.628 331 A CB -0.383 18.735 19.000 0.198 0.000 0.814 331 A HN 0.514 nan 8.150 nan 0.000 0.444 332 K N -1.293 119.137 120.400 0.051 0.000 2.525 332 K HA 0.181 4.500 4.320 -0.001 0.000 0.192 332 K C 1.060 177.669 176.600 0.015 0.000 1.029 332 K CA 0.537 56.843 56.287 0.031 0.000 1.029 332 K CB -0.062 32.453 32.500 0.026 0.000 0.814 332 K HN 0.520 nan 8.250 nan 0.000 0.503 333 M N 0.048 119.653 119.600 0.009 0.000 2.333 333 M HA 0.103 4.582 4.480 -0.001 0.000 0.257 333 M C 1.180 177.478 176.300 -0.003 0.000 1.078 333 M CA 0.107 55.404 55.300 -0.006 0.000 1.005 333 M CB 0.494 33.080 32.600 -0.023 0.000 1.444 333 M HN 0.050 nan 8.290 nan 0.000 0.496 334 L N 0.278 121.509 121.223 0.014 0.000 2.093 334 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 334 L C 0.812 177.691 176.870 0.016 0.000 1.085 334 L CA 0.587 55.441 54.840 0.023 0.000 0.755 334 L CB -0.043 42.054 42.059 0.064 0.000 0.904 334 L HN 0.214 nan 8.230 nan 0.000 0.435 335 I N 0.144 120.719 120.570 0.010 0.000 2.301 335 I HA 0.033 4.203 4.170 -0.001 0.000 0.292 335 I C 1.284 177.402 176.117 0.001 0.000 1.046 335 I CA 0.270 61.570 61.300 0.000 0.000 1.282 335 I CB 0.967 38.956 38.000 -0.017 0.000 1.409 335 I HN 0.048 nan 8.210 nan 0.000 0.484 336 T N 6.136 120.692 114.554 0.004 0.000 2.812 336 T HA -0.033 4.317 4.350 -0.001 0.000 0.264 336 T C 0.715 175.419 174.700 0.006 0.000 1.042 336 T CA 1.099 63.201 62.100 0.003 0.000 1.140 336 T CB 0.151 69.021 68.868 0.003 0.000 0.870 336 T HN 0.712 nan 8.240 nan 0.000 0.445 337 K N -0.458 119.948 120.400 0.011 0.000 2.658 337 K HA 0.471 4.790 4.320 -0.001 0.000 0.293 337 K C -1.907 174.706 176.600 0.022 0.000 1.026 337 K CA -0.949 55.347 56.287 0.014 0.000 0.871 337 K CB 1.224 33.733 32.500 0.014 0.000 1.524 337 K HN -0.223 nan 8.250 nan 0.000 0.400 338 T N 1.201 115.773 114.554 0.029 0.000 2.807 338 T HA 0.493 4.842 4.350 -0.001 0.000 0.279 338 T C -0.893 173.829 174.700 0.038 0.000 0.993 338 T CA -0.710 61.419 62.100 0.049 0.000 0.970 338 T CB 1.462 70.374 68.868 0.072 0.000 0.950 338 T HN 0.359 nan 8.240 nan 0.000 0.441 339 V N 2.405 122.338 119.914 0.032 0.000 2.555 339 V HA 0.543 4.662 4.120 -0.001 0.000 0.302 339 V C 0.467 176.546 176.094 -0.025 0.000 1.038 339 V CA -0.910 61.390 62.300 -0.000 0.000 0.887 339 V CB 1.926 33.741 31.823 -0.014 0.000 0.991 339 V HN 0.945 nan 8.190 nan 0.000 0.434 340 S N 2.774 118.447 115.700 -0.045 0.000 2.564 340 S HA 0.188 4.657 4.470 -0.001 0.000 0.278 340 S C 1.088 175.579 174.600 -0.182 0.000 1.333 340 S CA -0.408 57.739 58.200 -0.088 0.000 1.048 340 S CB 0.460 63.625 63.200 -0.059 0.000 0.900 340 S HN 0.657 nan 8.310 nan 0.000 0.505 341 I N 4.513 124.884 120.570 -0.331 0.000 2.530 341 I HA -0.126 4.044 4.170 -0.001 0.000 0.257 341 I C 1.473 177.407 176.117 -0.305 0.000 1.179 341 I CA 1.554 62.547 61.300 -0.511 0.000 1.440 341 I CB -0.291 37.066 38.000 -1.072 0.000 1.087 341 I HN 0.645 nan 8.210 nan 0.000 0.440 342 N N -0.052 118.534 118.700 -0.190 0.000 2.422 342 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 342 N C 0.349 175.808 175.510 -0.085 0.000 1.080 342 N CA 0.363 53.344 53.050 -0.115 0.000 0.893 342 N CB -0.210 38.234 38.487 -0.072 0.000 0.973 342 N HN 0.335 nan 8.380 nan 0.000 0.456 343 D N 1.405 121.752 120.400 -0.088 0.000 2.563 343 D HA 0.017 4.657 4.640 -0.001 0.000 0.222 343 D C 1.050 177.312 176.300 -0.063 0.000 1.145 343 D CA -0.082 53.881 54.000 -0.061 0.000 1.001 343 D CB 0.277 41.048 40.800 -0.050 0.000 1.049 343 D HN 0.181 nan 8.370 nan 0.000 0.515 344 E N 2.328 122.492 120.200 -0.060 0.000 2.085 344 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 344 E C 1.621 178.196 176.600 -0.042 0.000 0.994 344 E CA 0.927 57.293 56.400 -0.058 0.000 0.801 344 E CB 0.308 29.977 29.700 -0.050 0.000 0.743 344 E HN 0.286 nan 8.360 nan 0.000 0.453 345 K N 0.310 120.691 120.400 -0.032 0.000 2.026 345 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 345 K C 2.160 178.748 176.600 -0.021 0.000 1.048 345 K CA 1.728 58.001 56.287 -0.023 0.000 0.929 345 K CB -0.049 32.440 32.500 -0.017 0.000 0.713 345 K HN -0.039 nan 8.250 nan 0.000 0.439 346 E N 0.782 120.968 120.200 -0.023 0.000 2.106 346 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 346 E C 1.844 178.431 176.600 -0.021 0.000 0.984 346 E CA 0.732 57.121 56.400 -0.018 0.000 0.806 346 E CB -0.241 29.449 29.700 -0.017 0.000 0.750 346 E HN 0.239 nan 8.360 nan 0.000 0.458 347 L N 0.210 121.411 121.223 -0.037 0.000 2.012 347 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 347 L C 2.125 178.978 176.870 -0.027 0.000 1.073 347 L CA 1.707 56.521 54.840 -0.043 0.000 0.748 347 L CB -0.567 41.446 42.059 -0.078 0.000 0.891 347 L HN 0.266 nan 8.230 nan 0.000 0.431 348 L N -0.761 120.447 121.223 -0.026 0.000 2.083 348 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 348 L C 2.569 179.436 176.870 -0.005 0.000 1.083 348 L CA 1.411 56.242 54.840 -0.015 0.000 0.752 348 L CB -0.632 41.417 42.059 -0.017 0.000 0.899 348 L HN 0.272 nan 8.230 nan 0.000 0.433 349 K N 0.740 121.137 120.400 -0.005 0.000 2.009 349 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 349 K C 1.889 178.495 176.600 0.008 0.000 1.049 349 K CA 2.188 58.476 56.287 0.002 0.000 0.929 349 K CB -0.405 32.096 32.500 0.001 0.000 0.714 349 K HN 0.270 nan 8.250 nan 0.000 0.440 350 V N -1.133 118.785 119.914 0.007 0.000 2.719 350 V HA -0.040 4.079 4.120 -0.001 0.000 0.252 350 V C 2.076 178.183 176.094 0.020 0.000 1.065 350 V CA 1.302 63.611 62.300 0.015 0.000 1.086 350 V CB -0.625 31.206 31.823 0.013 0.000 0.700 350 V HN 0.219 nan 8.190 nan 0.000 0.467 351 L N -0.265 120.967 121.223 0.016 0.000 2.141 351 L HA -0.012 4.328 4.340 -0.001 0.000 0.209 351 L C 3.002 179.888 176.870 0.026 0.000 1.094 351 L CA 1.644 56.497 54.840 0.022 0.000 0.763 351 L CB -0.464 41.605 42.059 0.017 0.000 0.908 351 L HN 0.222 nan 8.230 nan 0.000 0.437 352 R N -0.675 119.837 120.500 0.020 0.000 2.127 352 R HA 0.080 4.419 4.340 -0.001 0.000 0.217 352 R C 0.450 176.766 176.300 0.026 0.000 1.074 352 R CA 0.526 56.639 56.100 0.021 0.000 0.991 352 R CB 0.292 30.601 30.300 0.014 0.000 0.895 352 R HN 0.237 nan 8.270 nan 0.000 0.450 353 E N 0.230 120.448 120.200 0.028 0.000 2.363 353 E HA 0.142 4.492 4.350 -0.001 0.000 0.281 353 E C -1.584 175.038 176.600 0.038 0.000 0.953 353 E CA -0.612 55.808 56.400 0.033 0.000 0.778 353 E CB 1.682 31.399 29.700 0.029 0.000 1.220 353 E HN -0.153 nan 8.360 nan 0.000 0.431 354 K N 2.328 122.755 120.400 0.045 0.000 2.295 354 K HA 0.140 4.460 4.320 -0.001 0.000 0.270 354 K C -0.724 175.907 176.600 0.051 0.000 1.011 354 K CA -0.096 56.219 56.287 0.047 0.000 0.953 354 K CB 0.796 33.328 32.500 0.054 0.000 0.956 354 K HN 0.370 nan 8.250 nan 0.000 0.477 355 E N 1.487 121.715 120.200 0.048 0.000 2.242 355 E HA 0.097 4.447 4.350 -0.001 0.000 0.275 355 E C -1.066 175.581 176.600 0.078 0.000 1.002 355 E CA -0.510 55.927 56.400 0.063 0.000 0.841 355 E CB 0.823 30.552 29.700 0.048 0.000 1.109 355 E HN 0.459 nan 8.360 nan 0.000 0.394 356 H N 1.256 120.335 119.070 0.016 0.000 3.064 356 H HA 0.160 4.715 4.556 -0.001 0.000 0.329 356 H C 1.334 176.670 175.328 0.012 0.000 1.020 356 H CA 1.881 57.938 56.048 0.015 0.000 1.402 356 H CB 0.251 30.019 29.762 0.010 0.000 1.379 356 H HN 0.645 nan 8.280 nan 0.000 0.594 357 G N 3.251 111.733 108.800 -0.529 0.000 2.184 357 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.264 357 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.264 357 G C 0.462 175.279 174.900 -0.138 0.000 0.975 357 G CA 0.407 45.298 45.100 -0.348 0.000 0.642 357 G HN 0.872 nan 8.290 nan 0.000 0.536 358 E N 0.361 120.514 120.200 -0.078 0.000 2.442 358 E HA 0.246 4.595 4.350 -0.001 0.000 0.262 358 E C 1.134 177.720 176.600 -0.023 0.000 1.004 358 E CA -0.120 56.263 56.400 -0.029 0.000 0.928 358 E CB 0.095 29.795 29.700 0.000 0.000 0.937 358 E HN 0.186 nan 8.360 nan 0.000 0.446 359 I N 2.448 123.012 120.570 -0.010 0.000 3.341 359 I HA 0.129 4.299 4.170 -0.001 0.000 0.243 359 I C 0.386 176.515 176.117 0.020 0.000 1.094 359 I CA 0.516 61.817 61.300 0.002 0.000 1.507 359 I CB -0.557 37.440 38.000 -0.005 0.000 1.441 359 I HN 0.384 nan 8.210 nan 0.000 0.465 360 K N 1.404 121.815 120.400 0.019 0.000 2.535 360 K HA 0.470 4.790 4.320 -0.001 0.000 0.250 360 K C -1.303 175.311 176.600 0.024 0.000 0.948 360 K CA -0.236 56.067 56.287 0.027 0.000 0.796 360 K CB 1.277 33.795 32.500 0.029 0.000 1.216 360 K HN -0.070 nan 8.250 nan 0.000 0.432 361 I N 3.820 124.408 120.570 0.031 0.000 2.353 361 I HA 0.432 4.602 4.170 -0.001 0.000 0.293 361 I C 0.241 176.385 176.117 0.046 0.000 0.992 361 I CA -0.600 60.719 61.300 0.033 0.000 1.268 361 I CB 1.305 39.324 38.000 0.032 0.000 1.387 361 I HN 0.583 nan 8.210 nan 0.000 0.478 362 R N 6.060 126.591 120.500 0.052 0.000 2.532 362 R HA 0.685 5.024 4.340 -0.001 0.000 0.295 362 R C -1.004 175.369 176.300 0.121 0.000 0.968 362 R CA -0.655 55.499 56.100 0.090 0.000 0.916 362 R CB 1.529 31.860 30.300 0.052 0.000 1.124 362 R HN 0.542 nan 8.270 nan 0.000 0.463 363 I N 5.104 125.779 120.570 0.175 0.000 2.336 363 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 363 I C -0.676 175.583 176.117 0.236 0.000 0.991 363 I CA -0.957 60.420 61.300 0.129 0.000 1.227 363 I CB 1.652 39.702 38.000 0.083 0.000 1.366 363 I HN 0.412 nan 8.210 nan 0.000 0.466 364 L N 7.063 128.363 121.223 0.129 0.000 2.282 364 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 364 L C -1.461 175.406 176.870 -0.005 0.000 1.033 364 L CA -0.088 54.852 54.840 0.166 0.000 0.807 364 L CB 0.756 42.920 42.059 0.175 0.000 1.209 364 L HN 0.406 nan 8.230 nan 0.000 0.423 365 W N 5.108 126.391 121.300 -0.028 0.000 2.416 365 W HA 0.451 5.110 4.660 -0.001 0.000 0.318 365 W C 0.299 176.806 176.519 -0.021 0.000 1.150 365 W CA -0.232 57.107 57.345 -0.009 0.000 1.392 365 W CB 0.421 29.884 29.460 0.005 0.000 1.311 365 W HN 0.558 nan 8.180 nan 0.000 0.436 366 E N 0.000 120.258 120.200 0.097 0.000 2.725 366 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 366 E CA 0.000 56.441 56.400 0.068 0.000 0.976 366 E CB 0.000 29.712 29.700 0.020 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440