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 1epq_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.682 174.600 0.137 0.000 1.055 -2 S CA 0.000 58.248 58.200 0.081 0.000 1.107 -2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 -1 T N -1.745 112.897 114.554 0.146 0.000 2.841 -1 T HA 0.944 5.278 4.350 -0.027 0.000 0.296 -1 T C 0.034 174.893 174.700 0.264 0.000 1.166 -1 T CA -0.384 61.865 62.100 0.249 0.000 1.007 -1 T CB 1.166 70.132 68.868 0.163 0.000 1.253 -1 T HN 1.994 nan 8.240 nan 0.000 0.511 0 G N -0.714 108.342 108.800 0.426 0.000 2.692 0 G HA2 0.633 4.577 3.960 -0.027 0.000 0.291 0 G HA3 0.633 4.577 3.960 -0.027 0.000 0.291 0 G C -1.546 173.669 174.900 0.524 0.000 1.423 0 G CA -0.731 44.592 45.100 0.371 0.000 0.843 0 G HN 0.974 nan 8.290 nan 0.000 0.486 1 S N -1.168 114.766 115.700 0.390 0.000 2.649 1 S HA 0.755 5.209 4.470 -0.027 0.000 0.274 1 S C -0.671 174.085 174.600 0.261 0.000 1.176 1 S CA 0.142 58.570 58.200 0.381 0.000 0.988 1 S CB 0.935 64.349 63.200 0.356 0.000 1.071 1 S HN 1.879 nan 8.310 nan 0.000 0.478 2 A N 3.390 126.365 122.820 0.258 0.000 2.422 2 A HA 0.763 5.067 4.320 -0.027 0.000 0.302 2 A C -0.170 177.479 177.584 0.109 0.000 1.041 2 A CA -0.638 51.496 52.037 0.162 0.000 0.708 2 A CB 1.470 20.562 19.000 0.154 0.000 1.257 2 A HN 0.627 nan 8.150 nan 0.000 0.414 3 T N 1.944 116.531 114.554 0.054 0.000 2.851 3 T HA 0.436 4.770 4.350 -0.027 0.000 0.298 3 T C 0.264 174.958 174.700 -0.011 0.000 0.977 3 T CA 0.616 62.728 62.100 0.020 0.000 1.126 3 T CB 0.615 69.495 68.868 0.020 0.000 0.916 3 T HN 0.703 nan 8.240 nan 0.000 0.529 4 T N 2.773 117.313 114.554 -0.023 0.000 2.807 4 T HA 0.618 4.952 4.350 -0.027 0.000 0.279 4 T C -0.262 174.488 174.700 0.084 0.000 0.993 4 T CA -0.737 61.364 62.100 0.001 0.000 0.970 4 T CB 0.753 69.618 68.868 -0.004 0.000 0.950 4 T HN 0.747 nan 8.240 nan 0.000 0.441 5 T N 3.473 118.075 114.554 0.081 0.000 2.863 5 T HA 0.733 5.067 4.350 -0.027 0.000 0.285 5 T C -3.001 171.681 174.700 -0.030 0.000 1.009 5 T CA -2.161 59.967 62.100 0.048 0.000 0.989 5 T CB 1.713 70.578 68.868 -0.005 0.000 1.004 5 T HN 0.347 nan 8.240 nan 0.000 0.455 6 P HA 0.233 nan 4.420 nan 0.000 0.271 6 P C 1.221 178.397 177.300 -0.207 0.000 1.218 6 P CA -0.659 62.193 63.100 -0.413 0.000 0.780 6 P CB 0.643 32.100 31.700 -0.405 0.000 0.901 7 I N -0.909 119.550 120.570 -0.185 0.000 3.059 7 I HA 0.046 4.200 4.170 -0.027 0.000 0.270 7 I C 0.061 176.126 176.117 -0.087 0.000 1.238 7 I CA 0.640 61.882 61.300 -0.098 0.000 1.478 7 I CB -0.415 37.549 38.000 -0.060 0.000 1.097 7 I HN 0.198 nan 8.210 nan 0.000 0.455 8 D N -0.358 119.977 120.400 -0.107 0.000 2.759 8 D HA 0.140 4.764 4.640 -0.027 0.000 0.321 8 D C 0.572 176.805 176.300 -0.112 0.000 1.267 8 D CA -0.009 53.936 54.000 -0.091 0.000 0.933 8 D CB 0.675 41.436 40.800 -0.065 0.000 1.431 8 D HN -0.064 nan 8.370 nan 0.000 0.504 9 S N -1.013 114.614 115.700 -0.122 0.000 2.515 9 S HA -0.002 4.452 4.470 -0.027 0.000 0.231 9 S C 1.503 175.996 174.600 -0.179 0.000 0.987 9 S CA 0.239 58.337 58.200 -0.171 0.000 0.936 9 S CB -0.545 62.537 63.200 -0.197 0.000 0.766 9 S HN 0.489 nan 8.310 nan 0.000 0.528 10 L N 0.748 121.875 121.223 -0.160 0.000 2.592 10 L HA 0.189 4.513 4.340 -0.027 0.000 0.227 10 L C -0.203 176.514 176.870 -0.254 0.000 1.127 10 L CA 0.040 54.708 54.840 -0.287 0.000 0.884 10 L CB -0.478 41.400 42.059 -0.302 0.000 1.065 10 L HN 0.123 nan 8.230 nan 0.000 0.457 11 D N 0.203 120.526 120.400 -0.128 0.000 2.746 11 D HA -0.209 4.415 4.640 -0.027 0.000 0.236 11 D C 0.774 177.092 176.300 0.031 0.000 1.129 11 D CA 0.706 54.604 54.000 -0.170 0.000 0.691 11 D CB -0.842 39.881 40.800 -0.129 0.000 1.077 11 D HN 0.298 nan 8.370 nan 0.000 0.432 12 D N -0.714 119.733 120.400 0.078 0.000 2.178 12 D HA 0.048 4.672 4.640 -0.027 0.000 0.201 12 D C 1.041 177.408 176.300 0.112 0.000 0.980 12 D CA 1.773 55.893 54.000 0.199 0.000 0.842 12 D CB 0.314 41.202 40.800 0.147 0.000 0.948 12 D HN 0.551 nan 8.370 nan 0.000 0.472 13 A N -0.945 121.862 122.820 -0.021 0.000 2.601 13 A HA 0.535 4.839 4.320 -0.027 0.000 0.291 13 A C -1.938 175.578 177.584 -0.113 0.000 1.075 13 A CA -0.705 51.364 52.037 0.054 0.000 0.671 13 A CB 0.754 19.801 19.000 0.079 0.000 1.277 13 A HN -0.021 nan 8.150 nan 0.000 0.417 14 Y N 0.189 120.527 120.300 0.063 0.000 2.364 14 Y HA 0.639 5.173 4.550 -0.028 0.000 0.340 14 Y C 0.390 176.292 175.900 0.003 0.000 0.975 14 Y CA -0.590 57.530 58.100 0.032 0.000 1.089 14 Y CB 1.736 40.228 38.460 0.053 0.000 1.192 14 Y HN 0.722 nan 8.280 nan 0.000 0.454 15 I N -0.510 120.105 120.570 0.074 0.000 2.562 15 I HA 0.870 5.024 4.170 -0.027 0.000 0.301 15 I C -0.746 175.311 176.117 -0.100 0.000 1.003 15 I CA -0.694 60.601 61.300 -0.010 0.000 1.127 15 I CB 2.300 40.288 38.000 -0.021 0.000 1.304 15 I HN 0.430 nan 8.210 nan 0.000 0.446 16 T N 4.349 118.768 114.554 -0.226 0.000 2.881 16 T HA 0.459 4.794 4.350 -0.027 0.000 0.290 16 T C -2.777 171.829 174.700 -0.156 0.000 1.000 16 T CA -1.154 60.743 62.100 -0.339 0.000 0.978 16 T CB 1.858 70.087 68.868 -1.066 0.000 0.997 16 T HN 0.497 nan 8.240 nan 0.000 0.443 17 P HA 0.365 nan 4.420 nan 0.000 0.276 17 P C -0.952 176.331 177.300 -0.028 0.000 1.230 17 P CA -0.323 62.751 63.100 -0.044 0.000 0.776 17 P CB 0.780 32.462 31.700 -0.031 0.000 0.888 18 V N 4.185 124.077 119.914 -0.036 0.000 2.680 18 V HA 0.266 4.370 4.120 -0.027 0.000 0.309 18 V C -0.014 176.035 176.094 -0.074 0.000 1.052 18 V CA -0.665 61.590 62.300 -0.075 0.000 0.908 18 V CB 1.932 33.682 31.823 -0.123 0.000 1.001 18 V HN 0.375 nan 8.190 nan 0.000 0.431 19 Q N 3.623 123.379 119.800 -0.073 0.000 2.303 19 Q HA 0.634 4.958 4.340 -0.027 0.000 0.257 19 Q C -0.885 175.076 176.000 -0.066 0.000 0.941 19 Q CA 0.221 55.995 55.803 -0.048 0.000 0.931 19 Q CB 1.401 30.126 28.738 -0.023 0.000 1.215 19 Q HN 0.630 nan 8.270 nan 0.000 0.437 20 I N 2.162 122.698 120.570 -0.057 0.000 2.389 20 I HA 0.773 4.927 4.170 -0.027 0.000 0.288 20 I C 0.513 176.658 176.117 0.047 0.000 0.999 20 I CA -0.505 60.745 61.300 -0.082 0.000 1.129 20 I CB 1.481 39.310 38.000 -0.284 0.000 1.288 20 I HN 0.676 nan 8.210 nan 0.000 0.444 21 G N 4.046 112.884 108.800 0.063 0.000 2.603 21 G HA2 -0.069 3.875 3.960 -0.027 0.000 0.686 21 G HA3 -0.069 3.875 3.960 -0.027 0.000 0.686 21 G C -0.747 174.196 174.900 0.070 0.000 1.286 21 G CA -0.967 44.209 45.100 0.127 0.000 0.871 21 G HN 0.559 nan 8.290 nan 0.000 0.568 22 T N 3.080 117.671 114.554 0.061 0.000 2.937 22 T HA 0.687 5.021 4.350 -0.027 0.000 0.297 22 T C -2.379 172.338 174.700 0.029 0.000 0.991 22 T CA -0.579 61.544 62.100 0.039 0.000 0.990 22 T CB 2.571 71.460 68.868 0.035 0.000 0.991 22 T HN 0.662 nan 8.240 nan 0.000 0.440 23 P HA 0.276 nan 4.420 nan 0.000 0.271 23 P C -0.459 176.860 177.300 0.031 0.000 1.233 23 P CA -0.520 62.593 63.100 0.023 0.000 0.789 23 P CB 0.395 32.105 31.700 0.016 0.000 0.951 24 A N 1.961 124.798 122.820 0.028 0.000 2.524 24 A HA 0.052 4.356 4.320 -0.027 0.000 0.250 24 A C 0.292 177.896 177.584 0.034 0.000 1.078 24 A CA 0.074 52.129 52.037 0.029 0.000 0.761 24 A CB -0.705 18.305 19.000 0.017 0.000 1.012 24 A HN 0.489 nan 8.150 nan 0.000 0.500 25 Q N 1.845 121.678 119.800 0.054 0.000 2.331 25 Q HA 0.333 4.657 4.340 -0.027 0.000 0.257 25 Q C -0.632 175.387 176.000 0.032 0.000 0.957 25 Q CA -0.145 55.693 55.803 0.059 0.000 0.923 25 Q CB 1.328 30.140 28.738 0.124 0.000 1.212 25 Q HN 0.679 nan 8.270 nan 0.000 0.443 26 T N 3.914 118.478 114.554 0.016 0.000 2.728 26 T HA 0.387 4.721 4.350 -0.027 0.000 0.296 26 T C -0.521 174.175 174.700 -0.007 0.000 0.940 26 T CA -0.320 61.777 62.100 -0.004 0.000 1.013 26 T CB 0.139 69.003 68.868 -0.006 0.000 0.912 26 T HN 0.225 nan 8.240 nan 0.000 0.484 27 L N 4.019 125.229 121.223 -0.022 0.000 2.342 27 L HA 0.434 4.758 4.340 -0.027 0.000 0.271 27 L C 0.250 177.096 176.870 -0.040 0.000 1.008 27 L CA -0.487 54.338 54.840 -0.026 0.000 0.818 27 L CB 1.731 43.771 42.059 -0.031 0.000 1.296 27 L HN 0.543 nan 8.230 nan 0.000 0.427 28 N N 2.833 121.507 118.700 -0.042 0.000 2.462 28 N HA 0.507 5.231 4.740 -0.027 0.000 0.242 28 N C -1.216 174.267 175.510 -0.045 0.000 1.010 28 N CA -0.369 52.654 53.050 -0.044 0.000 0.939 28 N CB 0.675 39.135 38.487 -0.045 0.000 1.127 28 N HN 0.326 nan 8.380 nan 0.000 0.509 29 L N 0.767 121.977 121.223 -0.023 0.000 2.344 29 L HA 0.391 4.715 4.340 -0.027 0.000 0.272 29 L C 0.058 176.962 176.870 0.057 0.000 1.035 29 L CA -0.912 53.914 54.840 -0.023 0.000 0.807 29 L CB 1.294 43.342 42.059 -0.018 0.000 1.237 29 L HN 0.416 nan 8.230 nan 0.000 0.442 30 D N 1.781 122.199 120.400 0.031 0.000 2.365 30 D HA 0.159 4.783 4.640 -0.027 0.000 0.237 30 D C -0.666 175.740 176.300 0.176 0.000 1.190 30 D CA -0.322 53.740 54.000 0.103 0.000 0.867 30 D CB 0.456 41.295 40.800 0.065 0.000 1.050 30 D HN 0.015 nan 8.370 nan 0.000 0.491 31 F N 2.704 122.563 119.950 -0.153 0.000 2.494 31 F HA 0.136 4.647 4.527 -0.027 0.000 0.369 31 F C 0.900 176.605 175.800 -0.159 0.000 1.098 31 F CA -0.559 57.272 58.000 -0.282 0.000 1.154 31 F CB 0.310 38.933 39.000 -0.628 0.000 1.103 31 F HN 0.230 nan 8.300 nan 0.000 0.549 32 D N 2.062 122.461 120.400 -0.002 0.000 2.454 32 D HA 0.144 4.768 4.640 -0.027 0.000 0.247 32 D C 0.811 177.159 176.300 0.079 0.000 1.129 32 D CA -0.376 53.671 54.000 0.077 0.000 0.877 32 D CB 0.923 41.795 40.800 0.120 0.000 1.082 32 D HN 0.491 nan 8.370 nan 0.000 0.537 33 T N -0.037 114.574 114.554 0.094 0.000 3.160 33 T HA 0.145 4.479 4.350 -0.027 0.000 0.257 33 T C 1.477 176.399 174.700 0.370 0.000 1.147 33 T CA 0.278 62.473 62.100 0.158 0.000 1.064 33 T CB 0.168 69.038 68.868 0.004 0.000 0.949 33 T HN 0.308 nan 8.240 nan 0.000 0.526 34 G N 0.777 109.783 108.800 0.342 0.000 3.233 34 G HA2 0.446 4.390 3.960 -0.027 0.000 0.234 34 G HA3 0.446 4.390 3.960 -0.027 0.000 0.234 34 G C 0.309 175.520 174.900 0.518 0.000 1.137 34 G CA 0.123 45.501 45.100 0.464 0.000 0.763 34 G HN 0.765 nan 8.290 nan 0.000 0.549 35 S N -1.815 114.121 115.700 0.395 0.000 2.705 35 S HA 0.657 5.111 4.470 -0.027 0.000 0.280 35 S C -0.263 174.469 174.600 0.220 0.000 1.174 35 S CA -0.368 58.036 58.200 0.341 0.000 0.823 35 S CB 1.775 65.245 63.200 0.449 0.000 1.162 35 S HN -0.029 nan 8.310 nan 0.000 0.487 36 S N 0.243 116.040 115.700 0.162 0.000 3.021 36 S HA 0.397 4.851 4.470 -0.027 0.000 0.252 36 S C -1.611 173.012 174.600 0.039 0.000 0.996 36 S CA -0.482 57.770 58.200 0.086 0.000 1.084 36 S CB -0.165 63.081 63.200 0.078 0.000 1.021 36 S HN 0.672 nan 8.310 nan 0.000 0.566 37 D N 1.711 122.143 120.400 0.054 0.000 2.278 37 D HA 0.379 5.003 4.640 -0.027 0.000 0.245 37 D C -0.793 175.470 176.300 -0.061 0.000 1.052 37 D CA -0.315 53.665 54.000 -0.033 0.000 0.834 37 D CB 1.454 42.226 40.800 -0.047 0.000 1.194 37 D HN 0.140 nan 8.370 nan 0.000 0.481 38 L N 4.840 125.968 121.223 -0.159 0.000 2.259 38 L HA 0.429 4.753 4.340 -0.027 0.000 0.288 38 L C -0.962 175.772 176.870 -0.226 0.000 1.051 38 L CA -0.580 54.136 54.840 -0.207 0.000 0.824 38 L CB 0.031 41.967 42.059 -0.204 0.000 1.206 38 L HN 0.462 nan 8.230 nan 0.000 0.429 39 W N 6.202 127.303 121.300 -0.332 0.000 2.761 39 W HA 0.712 5.356 4.660 -0.027 0.000 0.340 39 W C -1.714 174.724 176.519 -0.134 0.000 1.072 39 W CA -1.069 56.061 57.345 -0.359 0.000 1.215 39 W CB 1.017 30.183 29.460 -0.489 0.000 1.420 39 W HN 0.301 nan 8.180 nan 0.000 0.519 40 V N 0.183 120.230 119.914 0.222 0.000 2.925 40 V HA 0.548 4.652 4.120 -0.027 0.000 0.311 40 V C -0.693 175.604 176.094 0.339 0.000 1.104 40 V CA -1.400 60.980 62.300 0.134 0.000 0.954 40 V CB 1.678 33.528 31.823 0.045 0.000 1.022 40 V HN 0.496 nan 8.190 nan 0.000 0.427 41 F N 3.280 123.365 119.950 0.226 0.000 2.635 41 F HA 0.458 4.969 4.527 -0.027 0.000 0.379 41 F C 1.257 177.176 175.800 0.198 0.000 1.094 41 F CA 1.922 60.055 58.000 0.223 0.000 1.300 41 F CB 0.610 39.702 39.000 0.153 0.000 1.035 41 F HN 1.044 nan 8.300 nan 0.000 0.581 42 S N -0.181 115.711 115.700 0.319 0.000 2.705 42 S HA 0.374 4.828 4.470 -0.027 0.000 0.280 42 S C 0.549 175.231 174.600 0.137 0.000 1.174 42 S CA -0.196 58.136 58.200 0.220 0.000 0.823 42 S CB 1.082 64.410 63.200 0.213 0.000 1.162 42 S HN 0.566 nan 8.310 nan 0.000 0.487 43 S N -0.209 115.516 115.700 0.043 0.000 2.507 43 S HA -0.020 4.434 4.470 -0.027 0.000 0.235 43 S C 0.915 175.544 174.600 0.047 0.000 0.988 43 S CA 0.970 59.186 58.200 0.026 0.000 0.944 43 S CB -0.752 62.425 63.200 -0.039 0.000 0.762 43 S HN 0.741 nan 8.310 nan 0.000 0.526 44 E N 1.073 121.315 120.200 0.070 0.000 2.442 44 E HA 0.057 4.391 4.350 -0.027 0.000 0.195 44 E C -0.151 176.494 176.600 0.075 0.000 1.030 44 E CA 0.209 56.657 56.400 0.080 0.000 0.869 44 E CB 0.029 29.802 29.700 0.121 0.000 0.857 44 E HN 0.436 nan 8.360 nan 0.000 0.505 45 T N 2.192 116.802 114.554 0.092 0.000 2.870 45 T HA 0.041 4.375 4.350 -0.027 0.000 0.300 45 T C 0.237 174.980 174.700 0.073 0.000 0.989 45 T CA -0.017 62.128 62.100 0.075 0.000 1.139 45 T CB 1.026 69.965 68.868 0.118 0.000 0.920 45 T HN -0.062 nan 8.240 nan 0.000 0.537 46 T N 3.446 118.027 114.554 0.045 0.000 2.849 46 T HA 0.091 4.425 4.350 -0.027 0.000 0.289 46 T C 1.599 176.342 174.700 0.071 0.000 1.010 46 T CA 0.123 62.250 62.100 0.044 0.000 1.161 46 T CB 0.321 69.205 68.868 0.026 0.000 0.989 46 T HN 0.739 nan 8.240 nan 0.000 0.523 47 A N 3.609 126.467 122.820 0.062 0.000 1.930 47 A HA -0.061 4.243 4.320 -0.027 0.000 0.217 47 A C 2.439 180.070 177.584 0.078 0.000 1.175 47 A CA 1.489 53.570 52.037 0.073 0.000 0.627 47 A CB -0.640 18.391 19.000 0.052 0.000 0.815 47 A HN 0.866 nan 8.150 nan 0.000 0.443 48 S N -0.010 115.729 115.700 0.065 0.000 2.515 48 S HA -0.062 4.392 4.470 -0.027 0.000 0.231 48 S C 1.043 175.695 174.600 0.087 0.000 0.987 48 S CA 1.026 59.265 58.200 0.065 0.000 0.936 48 S CB -0.362 62.866 63.200 0.047 0.000 0.766 48 S HN 0.687 nan 8.310 nan 0.000 0.528 49 E N 0.756 121.022 120.200 0.110 0.000 2.465 49 E HA 0.193 4.527 4.350 -0.027 0.000 0.191 49 E C -0.698 176.061 176.600 0.266 0.000 1.053 49 E CA -0.133 56.364 56.400 0.161 0.000 0.869 49 E CB 0.569 30.345 29.700 0.127 0.000 0.977 49 E HN 0.343 nan 8.360 nan 0.000 0.483 50 V N 1.751 121.803 119.914 0.230 0.000 2.398 50 V HA 0.108 4.212 4.120 -0.027 0.000 0.286 50 V C 0.128 176.299 176.094 0.128 0.000 1.026 50 V CA -0.438 62.020 62.300 0.263 0.000 0.868 50 V CB 1.590 33.553 31.823 0.233 0.000 0.982 50 V HN -0.015 nan 8.190 nan 0.000 0.443 51 D N 3.925 124.366 120.400 0.068 0.000 2.562 51 D HA 0.301 4.925 4.640 -0.027 0.000 0.271 51 D C 1.536 177.815 176.300 -0.035 0.000 1.198 51 D CA 0.899 54.907 54.000 0.013 0.000 1.071 51 D CB 0.236 41.028 40.800 -0.015 0.000 1.011 51 D HN 0.603 nan 8.370 nan 0.000 0.327 52 G N -0.472 108.285 108.800 -0.070 0.000 3.523 52 G HA2 0.124 4.068 3.960 -0.027 0.000 0.270 52 G HA3 0.124 4.068 3.960 -0.027 0.000 0.270 52 G C -0.141 174.680 174.900 -0.132 0.000 1.134 52 G CA -0.111 44.943 45.100 -0.075 0.000 0.825 52 G HN 0.119 nan 8.290 nan 0.000 0.534 53 Q N 0.684 120.336 119.800 -0.246 0.000 2.428 53 Q HA 0.294 4.618 4.340 -0.027 0.000 0.276 53 Q C 0.358 176.243 176.000 -0.191 0.000 1.059 53 Q CA 0.676 56.262 55.803 -0.362 0.000 0.923 53 Q CB 0.542 28.705 28.738 -0.958 0.000 1.283 53 Q HN 0.108 nan 8.270 nan 0.000 0.447 54 T N 2.580 117.057 114.554 -0.129 0.000 2.856 54 T HA 0.504 4.838 4.350 -0.027 0.000 0.292 54 T C 0.135 174.855 174.700 0.035 0.000 0.980 54 T CA -0.548 61.531 62.100 -0.035 0.000 1.091 54 T CB 0.088 68.944 68.868 -0.021 0.000 0.936 54 T HN 0.485 nan 8.240 nan 0.000 0.503 55 I N 0.337 120.955 120.570 0.080 0.000 2.525 55 I HA 0.591 4.745 4.170 -0.027 0.000 0.301 55 I C -0.580 175.637 176.117 0.167 0.000 0.992 55 I CA -1.422 59.975 61.300 0.162 0.000 1.162 55 I CB 0.988 39.079 38.000 0.152 0.000 1.332 55 I HN 0.468 nan 8.210 nan 0.000 0.458 56 Y N 4.059 124.389 120.300 0.050 0.000 2.393 56 Y HA 0.375 4.909 4.550 -0.026 0.000 0.338 56 Y C -0.355 175.526 175.900 -0.030 0.000 1.029 56 Y CA -0.182 57.915 58.100 -0.005 0.000 1.239 56 Y CB 0.828 39.278 38.460 -0.018 0.000 1.170 56 Y HN 0.652 nan 8.280 nan 0.000 0.515 57 T N 10.210 124.540 114.554 -0.372 0.000 2.801 57 T HA 0.204 4.538 4.350 -0.027 0.000 0.306 57 T C -1.934 172.320 174.700 -0.742 0.000 1.020 57 T CA -1.305 60.525 62.100 -0.450 0.000 0.948 57 T CB 1.163 69.907 68.868 -0.206 0.000 0.962 57 T HN 0.505 nan 8.240 nan 0.000 0.465 58 P HA -0.113 nan 4.420 nan 0.000 0.220 58 P C 1.671 178.728 177.300 -0.406 0.000 1.148 58 P CA 0.792 63.329 63.100 -0.939 0.000 0.803 58 P CB 0.041 30.994 31.700 -1.244 0.000 0.782 59 S N -1.137 114.399 115.700 -0.272 0.000 2.481 59 S HA -0.023 4.431 4.470 -0.027 0.000 0.231 59 S C 1.664 176.204 174.600 -0.099 0.000 0.996 59 S CA 0.735 58.861 58.200 -0.123 0.000 0.942 59 S CB -0.666 62.488 63.200 -0.077 0.000 0.768 59 S HN 0.029 nan 8.310 nan 0.000 0.520 60 K N 1.407 121.727 120.400 -0.134 0.000 2.404 60 K HA 0.282 4.586 4.320 -0.027 0.000 0.194 60 K C 0.427 176.991 176.600 -0.060 0.000 1.023 60 K CA 0.089 56.326 56.287 -0.084 0.000 1.094 60 K CB 0.358 32.811 32.500 -0.079 0.000 0.841 60 K HN 0.381 nan 8.250 nan 0.000 0.523 61 S N 1.703 117.358 115.700 -0.074 0.000 2.422 61 S HA 0.079 4.533 4.470 -0.027 0.000 0.298 61 S C 0.662 175.268 174.600 0.009 0.000 1.118 61 S CA -0.541 57.652 58.200 -0.012 0.000 1.083 61 S CB 0.687 63.904 63.200 0.029 0.000 0.971 61 S HN 0.315 nan 8.310 nan 0.000 0.478 62 T N 3.090 117.656 114.554 0.020 0.000 3.722 62 T HA 0.478 4.812 4.350 -0.027 0.000 0.247 62 T C 0.697 175.421 174.700 0.039 0.000 1.004 62 T CA 0.117 62.232 62.100 0.025 0.000 0.947 62 T CB -1.587 67.294 68.868 0.021 0.000 1.114 62 T HN 1.601 nan 8.240 nan 0.000 0.633 63 A N 0.677 123.562 122.820 0.109 0.000 2.422 63 A HA -0.078 4.226 4.320 -0.027 0.000 0.669 63 A C -0.037 177.666 177.584 0.199 0.000 0.551 63 A CA 0.259 52.406 52.037 0.182 0.000 0.690 63 A CB -0.733 18.351 19.000 0.140 0.000 3.744 63 A HN 0.715 nan 8.150 nan 0.000 0.538 64 K N 1.548 122.089 120.400 0.234 0.000 2.443 64 K HA 0.547 4.851 4.320 -0.027 0.000 0.252 64 K C -0.270 176.411 176.600 0.134 0.000 0.933 64 K CA -0.793 55.590 56.287 0.161 0.000 0.792 64 K CB 2.123 34.674 32.500 0.086 0.000 1.185 64 K HN 0.701 nan 8.250 nan 0.000 0.425 65 L N 3.984 125.214 121.223 0.011 0.000 2.499 65 L HA 0.036 4.360 4.340 -0.027 0.000 0.273 65 L C -0.444 176.327 176.870 -0.165 0.000 1.195 65 L CA -0.264 54.406 54.840 -0.283 0.000 0.882 65 L CB 0.287 42.234 42.059 -0.187 0.000 1.133 65 L HN 0.479 nan 8.230 nan 0.000 0.483 66 L N 5.243 126.347 121.223 -0.199 0.000 2.312 66 L HA 0.176 4.500 4.340 -0.027 0.000 0.287 66 L C 0.196 177.013 176.870 -0.088 0.000 1.091 66 L CA 0.292 55.075 54.840 -0.094 0.000 0.846 66 L CB 0.665 42.689 42.059 -0.058 0.000 1.219 66 L HN 0.568 nan 8.230 nan 0.000 0.439 67 S N 3.733 119.396 115.700 -0.062 0.000 2.537 67 S HA 0.410 4.864 4.470 -0.027 0.000 0.286 67 S C 1.301 175.879 174.600 -0.036 0.000 1.299 67 S CA 0.132 58.301 58.200 -0.051 0.000 1.067 67 S CB 0.629 63.809 63.200 -0.034 0.000 0.864 67 S HN 1.102 nan 8.310 nan 0.000 0.494 68 G N 1.431 110.210 108.800 -0.034 0.000 2.184 68 G HA2 -0.174 3.770 3.960 -0.027 0.000 0.264 68 G HA3 -0.174 3.770 3.960 -0.027 0.000 0.264 68 G C 0.160 175.053 174.900 -0.012 0.000 0.975 68 G CA -0.056 45.031 45.100 -0.021 0.000 0.642 68 G HN 1.277 nan 8.290 nan 0.000 0.536 69 A N 0.425 123.240 122.820 -0.009 0.000 2.301 69 A HA 0.840 5.144 4.320 -0.027 0.000 0.298 69 A C 0.573 178.189 177.584 0.053 0.000 1.185 69 A CA 0.976 53.026 52.037 0.021 0.000 0.830 69 A CB 0.746 19.759 19.000 0.022 0.000 1.112 69 A HN 1.641 nan 8.150 nan 0.000 0.508 70 T N -0.201 114.397 114.554 0.073 0.000 2.907 70 T HA 0.848 5.182 4.350 -0.027 0.000 0.290 70 T C -0.522 174.292 174.700 0.189 0.000 1.066 70 T CA -0.703 61.450 62.100 0.088 0.000 1.012 70 T CB 1.622 70.477 68.868 -0.021 0.000 1.184 70 T HN 1.328 nan 8.240 nan 0.000 0.522 71 W N -0.469 120.804 121.300 -0.046 0.000 3.047 71 W HA 0.791 5.435 4.660 -0.027 0.000 0.341 71 W C -1.742 174.722 176.519 -0.092 0.000 1.225 71 W CA -1.307 56.003 57.345 -0.058 0.000 1.150 71 W CB 1.009 30.443 29.460 -0.043 0.000 1.470 71 W HN 0.982 nan 8.180 nan 0.000 0.578 72 S N 2.012 117.655 115.700 -0.094 0.000 2.616 72 S HA 0.553 5.007 4.470 -0.027 0.000 0.276 72 S C -1.912 172.640 174.600 -0.081 0.000 1.159 72 S CA -0.489 57.551 58.200 -0.267 0.000 1.000 72 S CB 0.590 63.651 63.200 -0.232 0.000 1.117 72 S HN 0.567 nan 8.310 nan 0.000 0.464 73 I N 4.207 124.692 120.570 -0.141 0.000 2.686 73 I HA 0.714 4.868 4.170 -0.027 0.000 0.295 73 I C -0.693 175.287 176.117 -0.229 0.000 1.114 73 I CA -0.281 60.943 61.300 -0.127 0.000 1.038 73 I CB 2.215 40.181 38.000 -0.057 0.000 1.238 73 I HN 0.757 nan 8.210 nan 0.000 0.420 74 S N 4.925 120.483 115.700 -0.237 0.000 2.542 74 S HA 0.676 5.130 4.470 -0.027 0.000 0.293 74 S C -1.153 173.293 174.600 -0.257 0.000 1.089 74 S CA -0.634 57.465 58.200 -0.168 0.000 0.961 74 S CB 1.686 64.857 63.200 -0.049 0.000 1.062 74 S HN 0.503 nan 8.310 nan 0.000 0.483 75 Y N 0.194 120.592 120.300 0.163 0.000 2.654 75 Y HA 0.639 5.173 4.550 -0.026 0.000 0.327 75 Y C 1.802 177.769 175.900 0.111 0.000 1.122 75 Y CA -0.320 57.886 58.100 0.176 0.000 1.227 75 Y CB 0.728 39.328 38.460 0.233 0.000 1.370 75 Y HN 0.820 nan 8.280 nan 0.000 0.528 76 G N -0.341 108.645 108.800 0.309 0.000 2.448 76 G HA2 -0.223 3.721 3.960 -0.027 0.000 0.219 76 G HA3 -0.223 3.721 3.960 -0.027 0.000 0.219 76 G C 0.715 175.669 174.900 0.090 0.000 1.127 76 G CA 1.118 46.306 45.100 0.146 0.000 0.766 76 G HN 0.729 nan 8.290 nan 0.000 0.552 77 D N -1.185 119.283 120.400 0.114 0.000 2.328 77 D HA 0.271 4.895 4.640 -0.027 0.000 0.226 77 D C 1.637 177.972 176.300 0.059 0.000 1.066 77 D CA 0.555 54.587 54.000 0.054 0.000 0.861 77 D CB -0.327 40.487 40.800 0.023 0.000 0.912 77 D HN 0.431 nan 8.370 nan 0.000 0.521 78 G N -0.050 108.811 108.800 0.101 0.000 2.194 78 G HA2 -0.282 3.662 3.960 -0.027 0.000 0.236 78 G HA3 -0.282 3.662 3.960 -0.027 0.000 0.236 78 G C 0.503 175.464 174.900 0.101 0.000 0.987 78 G CA 0.297 45.442 45.100 0.076 0.000 0.635 78 G HN 0.826 nan 8.290 nan 0.000 0.520 79 S N 0.002 115.790 115.700 0.147 0.000 2.617 79 S HA 0.801 5.255 4.470 -0.027 0.000 0.259 79 S C 0.310 175.162 174.600 0.420 0.000 1.301 79 S CA 1.011 59.333 58.200 0.204 0.000 0.984 79 S CB 1.822 64.954 63.200 -0.113 0.000 0.954 79 S HN 2.141 nan 8.310 nan 0.000 0.572 80 S N -0.762 114.728 115.700 -0.351 0.000 2.627 80 S HA 0.728 5.182 4.470 -0.027 0.000 0.268 80 S C -0.932 173.136 174.600 -0.886 0.000 1.130 80 S CA -0.440 57.380 58.200 -0.633 0.000 0.819 80 S CB 0.790 63.355 63.200 -1.057 0.000 1.100 80 S HN 1.916 nan 8.310 nan 0.000 0.465 81 S N -0.634 114.449 115.700 -1.029 0.000 2.625 81 S HA 1.037 5.491 4.470 -0.027 0.000 0.271 81 S C -0.019 173.865 174.600 -1.194 0.000 1.161 81 S CA -0.298 57.067 58.200 -1.393 0.000 0.820 81 S CB 1.018 63.777 63.200 -0.736 0.000 1.137 81 S HN 2.442 nan 8.310 nan 0.000 0.470 82 G N 0.390 108.500 108.800 -1.152 0.000 2.360 82 G HA2 0.492 4.436 3.960 -0.027 0.000 0.276 82 G HA3 0.492 4.436 3.960 -0.027 0.000 0.276 82 G C -2.217 172.613 174.900 -0.117 0.000 1.256 82 G CA 0.070 44.946 45.100 -0.375 0.000 0.890 82 G HN 1.054 nan 8.290 nan 0.000 0.486 83 D N -1.742 118.772 120.400 0.190 0.000 2.712 83 D HA 0.724 5.348 4.640 -0.027 0.000 0.252 83 D C -0.624 175.856 176.300 0.301 0.000 1.123 83 D CA -0.943 53.173 54.000 0.195 0.000 1.109 83 D CB 1.468 42.300 40.800 0.052 0.000 1.313 83 D HN 0.741 nan 8.370 nan 0.000 0.629 84 V N -0.236 119.729 119.914 0.085 0.000 2.623 84 V HA 0.399 4.503 4.120 -0.027 0.000 0.304 84 V C -1.394 174.606 176.094 -0.157 0.000 1.054 84 V CA -0.753 61.595 62.300 0.079 0.000 0.882 84 V CB 1.164 33.029 31.823 0.071 0.000 1.002 84 V HN 0.513 nan 8.190 nan 0.000 0.424 85 Y N 1.437 121.805 120.300 0.113 0.000 2.528 85 Y HA 0.700 5.234 4.550 -0.027 0.000 0.335 85 Y C 0.831 176.770 175.900 0.065 0.000 1.093 85 Y CA -0.632 57.534 58.100 0.110 0.000 1.134 85 Y CB 2.282 40.866 38.460 0.206 0.000 1.253 85 Y HN 0.712 nan 8.280 nan 0.000 0.478 86 T N -1.067 113.609 114.554 0.204 0.000 2.859 86 T HA 0.664 4.998 4.350 -0.027 0.000 0.281 86 T C -1.086 173.710 174.700 0.160 0.000 1.005 86 T CA -0.516 61.662 62.100 0.129 0.000 1.025 86 T CB 1.946 70.856 68.868 0.070 0.000 0.977 86 T HN 0.567 nan 8.240 nan 0.000 0.458 87 D N 0.099 120.561 120.400 0.102 0.000 2.692 87 D HA 0.334 4.958 4.640 -0.027 0.000 0.290 87 D C -0.952 175.375 176.300 0.045 0.000 1.281 87 D CA -0.364 53.693 54.000 0.096 0.000 0.804 87 D CB 2.156 43.035 40.800 0.132 0.000 1.331 87 D HN 0.610 nan 8.370 nan 0.000 0.432 88 T N 0.493 115.073 114.554 0.044 0.000 2.884 88 T HA 0.505 4.839 4.350 -0.027 0.000 0.298 88 T C -0.174 174.531 174.700 0.009 0.000 0.998 88 T CA -0.247 61.870 62.100 0.029 0.000 1.124 88 T CB 0.781 69.669 68.868 0.033 0.000 0.931 88 T HN 0.130 nan 8.240 nan 0.000 0.531 89 V N 3.038 122.965 119.914 0.021 0.000 2.577 89 V HA 0.499 4.603 4.120 -0.027 0.000 0.303 89 V C -0.385 175.736 176.094 0.045 0.000 1.042 89 V CA -0.770 61.525 62.300 -0.008 0.000 0.872 89 V CB 2.297 34.112 31.823 -0.013 0.000 0.998 89 V HN 0.944 nan 8.190 nan 0.000 0.423 90 S N 3.361 119.043 115.700 -0.029 0.000 2.502 90 S HA 0.747 5.201 4.470 -0.027 0.000 0.304 90 S C -0.693 173.833 174.600 -0.123 0.000 1.097 90 S CA -0.602 57.591 58.200 -0.012 0.000 1.045 90 S CB 1.980 65.186 63.200 0.010 0.000 1.019 90 S HN 0.451 nan 8.310 nan 0.000 0.481 91 V N 2.182 122.001 119.914 -0.158 0.000 2.409 91 V HA 0.651 4.756 4.120 -0.027 0.000 0.290 91 V C 0.805 176.894 176.094 -0.007 0.000 1.017 91 V CA -0.154 62.039 62.300 -0.179 0.000 0.841 91 V CB 0.743 32.242 31.823 -0.539 0.000 1.003 91 V HN 1.245 nan 8.190 nan 0.000 0.426 92 G N 3.548 112.377 108.800 0.049 0.000 2.176 92 G HA2 0.071 4.015 3.960 -0.027 0.000 0.252 92 G HA3 0.071 4.015 3.960 -0.027 0.000 0.252 92 G C 1.116 176.084 174.900 0.114 0.000 1.024 92 G CA 0.686 45.855 45.100 0.114 0.000 0.755 92 G HN 2.279 nan 8.290 nan 0.000 0.507 93 G N -2.100 106.746 108.800 0.077 0.000 2.194 93 G HA2 0.019 3.963 3.960 -0.027 0.000 0.236 93 G HA3 0.019 3.963 3.960 -0.027 0.000 0.236 93 G C 0.381 175.334 174.900 0.089 0.000 0.987 93 G CA 0.528 45.674 45.100 0.075 0.000 0.635 93 G HN 1.943 nan 8.290 nan 0.000 0.520 94 L N 2.528 123.819 121.223 0.114 0.000 2.265 94 L HA 0.805 5.129 4.340 -0.027 0.000 0.289 94 L C -0.064 176.894 176.870 0.148 0.000 1.033 94 L CA -0.184 54.740 54.840 0.140 0.000 0.814 94 L CB 1.566 43.745 42.059 0.200 0.000 1.203 94 L HN 0.052 nan 8.230 nan 0.000 0.423 95 T N 4.648 119.257 114.554 0.091 0.000 2.797 95 T HA 0.622 4.956 4.350 -0.027 0.000 0.279 95 T C -0.664 174.058 174.700 0.037 0.000 0.991 95 T CA -0.382 61.766 62.100 0.081 0.000 0.979 95 T CB 1.512 70.409 68.868 0.047 0.000 0.943 95 T HN 0.360 nan 8.240 nan 0.000 0.444 96 V N 3.891 123.835 119.914 0.050 0.000 2.495 96 V HA 0.551 4.655 4.120 -0.027 0.000 0.298 96 V C 0.649 176.743 176.094 0.001 0.000 1.031 96 V CA -0.961 61.317 62.300 -0.037 0.000 0.871 96 V CB 1.871 33.613 31.823 -0.136 0.000 0.988 96 V HN 1.091 nan 8.190 nan 0.000 0.432 97 T N 0.551 115.097 114.554 -0.013 0.000 2.922 97 T HA 0.578 4.912 4.350 -0.027 0.000 0.285 97 T C 1.022 175.719 174.700 -0.005 0.000 1.005 97 T CA 0.266 62.366 62.100 0.001 0.000 1.061 97 T CB 1.429 70.299 68.868 0.002 0.000 1.007 97 T HN 1.912 nan 8.240 nan 0.000 0.502 98 G N 1.083 109.889 108.800 0.011 0.000 2.225 98 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.267 98 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.267 98 G C -0.057 174.844 174.900 0.002 0.000 1.024 98 G CA 0.448 45.555 45.100 0.011 0.000 0.784 98 G HN 1.118 nan 8.290 nan 0.000 0.507 99 Q N 0.367 120.169 119.800 0.003 0.000 2.297 99 Q HA 0.633 4.957 4.340 -0.027 0.000 0.267 99 Q C 0.616 176.614 176.000 -0.003 0.000 1.006 99 Q CA 0.461 56.262 55.803 -0.004 0.000 0.896 99 Q CB 0.758 29.506 28.738 0.018 0.000 1.186 99 Q HN 1.221 nan 8.270 nan 0.000 0.392 100 A N 4.341 127.152 122.820 -0.015 0.000 2.515 100 A HA 0.377 4.682 4.320 -0.027 0.000 0.263 100 A C -0.676 176.878 177.584 -0.051 0.000 1.096 100 A CA -0.349 51.677 52.037 -0.017 0.000 0.769 100 A CB 0.141 19.121 19.000 -0.033 0.000 1.040 100 A HN 0.574 nan 8.150 nan 0.000 0.505 101 V N 4.687 124.593 119.914 -0.013 0.000 2.334 101 V HA 0.189 4.293 4.120 -0.027 0.000 0.281 101 V C 0.039 176.148 176.094 0.026 0.000 1.016 101 V CA -0.438 61.817 62.300 -0.074 0.000 0.832 101 V CB 1.137 32.858 31.823 -0.171 0.000 0.999 101 V HN 0.971 nan 8.190 nan 0.000 0.439 102 E N 2.589 122.723 120.200 -0.109 0.000 2.152 102 E HA 0.283 4.617 4.350 -0.027 0.000 0.285 102 E C -0.114 176.628 176.600 0.238 0.000 1.043 102 E CA -0.079 56.230 56.400 -0.151 0.000 0.839 102 E CB 1.314 30.360 29.700 -1.091 0.000 1.069 102 E HN 0.566 nan 8.360 nan 0.000 0.399 103 S N 2.605 118.621 115.700 0.528 0.000 2.430 103 S HA 0.412 4.866 4.470 -0.027 0.000 0.289 103 S C -0.237 174.682 174.600 0.533 0.000 1.143 103 S CA -0.728 57.787 58.200 0.525 0.000 1.067 103 S CB 0.441 63.980 63.200 0.565 0.000 0.964 103 S HN 0.562 nan 8.310 nan 0.000 0.485 104 A N 5.243 128.322 122.820 0.433 0.000 2.404 104 A HA 0.343 4.647 4.320 -0.027 0.000 0.273 104 A C 1.012 178.626 177.584 0.049 0.000 1.144 104 A CA -0.293 51.862 52.037 0.196 0.000 0.806 104 A CB 0.179 19.219 19.000 0.067 0.000 1.080 104 A HN 0.998 nan 8.150 nan 0.000 0.509 105 K N 1.152 121.518 120.400 -0.055 0.000 2.243 105 K HA 0.032 4.336 4.320 -0.027 0.000 0.201 105 K C 0.066 176.612 176.600 -0.091 0.000 1.051 105 K CA 1.015 57.270 56.287 -0.052 0.000 0.970 105 K CB 0.114 32.570 32.500 -0.073 0.000 0.755 105 K HN 0.657 nan 8.250 nan 0.000 0.465 106 K N 0.672 120.969 120.400 -0.171 0.000 2.502 106 K HA 0.319 4.623 4.320 -0.027 0.000 0.257 106 K C -1.215 175.252 176.600 -0.222 0.000 0.938 106 K CA -0.736 55.461 56.287 -0.150 0.000 0.819 106 K CB 2.905 35.315 32.500 -0.150 0.000 1.333 106 K HN -0.148 nan 8.250 nan 0.000 0.434 107 V N -1.466 118.363 119.914 -0.143 0.000 3.001 107 V HA 0.660 4.764 4.120 -0.027 0.000 0.314 107 V C -0.008 176.122 176.094 0.059 0.000 1.099 107 V CA -0.836 61.389 62.300 -0.124 0.000 0.989 107 V CB 1.685 33.402 31.823 -0.177 0.000 1.040 107 V HN 0.899 nan 8.190 nan 0.000 0.434 108 S N 1.702 117.519 115.700 0.194 0.000 2.655 108 S HA 0.323 4.777 4.470 -0.027 0.000 0.265 108 S C 1.090 175.816 174.600 0.211 0.000 1.240 108 S CA 0.266 58.574 58.200 0.180 0.000 0.986 108 S CB 1.083 64.388 63.200 0.175 0.000 0.985 108 S HN 0.982 nan 8.310 nan 0.000 0.562 109 S N 1.206 116.980 115.700 0.123 0.000 2.383 109 S HA -0.107 4.347 4.470 -0.027 0.000 0.227 109 S C 2.252 176.914 174.600 0.103 0.000 1.026 109 S CA 1.333 59.597 58.200 0.107 0.000 0.981 109 S CB -0.794 62.441 63.200 0.059 0.000 0.818 109 S HN 0.893 nan 8.310 nan 0.000 0.472 110 S N 1.283 117.001 115.700 0.030 0.000 2.399 110 S HA -0.073 4.381 4.470 -0.027 0.000 0.231 110 S C 1.526 176.136 174.600 0.017 0.000 1.022 110 S CA 0.988 59.154 58.200 -0.058 0.000 0.983 110 S CB -0.704 62.369 63.200 -0.211 0.000 0.803 110 S HN 0.404 nan 8.310 nan 0.000 0.480 111 F N 2.593 122.684 119.950 0.235 0.000 2.128 111 F HA 0.020 4.531 4.527 -0.027 0.000 0.295 111 F C 2.990 179.060 175.800 0.450 0.000 1.100 111 F CA 1.190 59.428 58.000 0.397 0.000 1.260 111 F CB -1.531 37.754 39.000 0.475 0.000 1.009 111 F HN 0.137 nan 8.300 nan 0.000 0.476 112 T N -0.384 114.495 114.554 0.542 0.000 2.699 112 T HA -0.239 4.095 4.350 -0.027 0.000 0.268 112 T C 1.663 176.492 174.700 0.215 0.000 1.036 112 T CA 1.843 64.174 62.100 0.386 0.000 1.147 112 T CB -0.408 68.621 68.868 0.268 0.000 0.862 112 T HN 0.320 nan 8.240 nan 0.000 0.446 113 E N 0.463 120.762 120.200 0.164 0.000 2.418 113 E HA -0.016 4.318 4.350 -0.027 0.000 0.197 113 E C 0.243 176.885 176.600 0.070 0.000 1.026 113 E CA 0.223 56.676 56.400 0.088 0.000 0.862 113 E CB 0.133 29.867 29.700 0.057 0.000 0.799 113 E HN 0.276 nan 8.360 nan 0.000 0.518 114 D N -0.249 120.215 120.400 0.107 0.000 2.473 114 D HA 0.047 4.671 4.640 -0.027 0.000 0.226 114 D C 0.726 177.043 176.300 0.029 0.000 1.089 114 D CA -0.206 53.837 54.000 0.071 0.000 0.883 114 D CB 0.883 41.747 40.800 0.108 0.000 1.029 114 D HN -0.077 nan 8.370 nan 0.000 0.517 115 S N 1.088 116.778 115.700 -0.016 0.000 2.481 115 S HA -0.145 4.309 4.470 -0.027 0.000 0.231 115 S C 1.692 176.239 174.600 -0.087 0.000 0.996 115 S CA 1.109 59.267 58.200 -0.071 0.000 0.942 115 S CB -0.324 62.844 63.200 -0.053 0.000 0.768 115 S HN 0.475 nan 8.310 nan 0.000 0.520 116 T N -0.750 113.774 114.554 -0.050 0.000 3.065 116 T HA 0.396 4.730 4.350 -0.027 0.000 0.252 116 T C 0.506 175.182 174.700 -0.041 0.000 1.099 116 T CA -0.193 61.879 62.100 -0.046 0.000 1.063 116 T CB -0.477 68.371 68.868 -0.032 0.000 0.948 116 T HN 0.422 nan 8.240 nan 0.000 0.506 117 I N 2.292 122.850 120.570 -0.021 0.000 2.355 117 I HA 0.335 4.489 4.170 -0.027 0.000 0.288 117 I C -0.101 176.002 176.117 -0.023 0.000 0.999 117 I CA -0.748 60.560 61.300 0.014 0.000 1.163 117 I CB 1.825 39.893 38.000 0.114 0.000 1.316 117 I HN -0.036 nan 8.210 nan 0.000 0.454 118 D N 4.769 125.138 120.400 -0.052 0.000 2.350 118 D HA 0.257 4.881 4.640 -0.027 0.000 0.213 118 D C 0.818 177.172 176.300 0.091 0.000 1.031 118 D CA 0.499 54.487 54.000 -0.019 0.000 0.861 118 D CB 1.089 41.867 40.800 -0.037 0.000 0.926 118 D HN 0.782 nan 8.370 nan 0.000 0.520 119 G N -0.383 108.295 108.800 -0.204 0.000 2.343 119 G HA2 0.323 4.267 3.960 -0.027 0.000 0.289 119 G HA3 0.323 4.267 3.960 -0.027 0.000 0.289 119 G C -2.146 172.283 174.900 -0.785 0.000 1.295 119 G CA -0.907 43.682 45.100 -0.853 0.000 0.869 119 G HN 0.014 nan 8.290 nan 0.000 0.522 120 L N -0.256 120.347 121.223 -1.032 0.000 2.370 120 L HA 0.836 5.160 4.340 -0.027 0.000 0.266 120 L C -0.558 176.083 176.870 -0.381 0.000 1.002 120 L CA -0.698 53.797 54.840 -0.575 0.000 0.818 120 L CB 2.032 43.798 42.059 -0.488 0.000 1.325 120 L HN 0.680 nan 8.230 nan 0.000 0.418 121 L N 1.902 122.964 121.223 -0.270 0.000 2.343 121 L HA 0.800 5.124 4.340 -0.027 0.000 0.278 121 L C 0.027 176.718 176.870 -0.297 0.000 0.996 121 L CA -0.227 54.393 54.840 -0.368 0.000 0.831 121 L CB 1.372 43.038 42.059 -0.654 0.000 1.232 121 L HN 0.666 nan 8.230 nan 0.000 0.413 122 G N 4.612 113.310 108.800 -0.170 0.000 2.372 122 G HA2 0.495 4.439 3.960 -0.027 0.000 0.283 122 G HA3 0.495 4.439 3.960 -0.027 0.000 0.283 122 G C -0.085 174.753 174.900 -0.103 0.000 1.177 122 G CA -0.408 44.659 45.100 -0.054 0.000 0.842 122 G HN 0.703 nan 8.290 nan 0.000 0.503 123 L N 1.539 122.721 121.223 -0.069 0.000 3.229 123 L HA 0.327 4.651 4.340 -0.027 0.000 0.286 123 L C 1.420 178.379 176.870 0.148 0.000 1.239 123 L CA -0.266 54.519 54.840 -0.091 0.000 1.035 123 L CB 0.281 42.097 42.059 -0.405 0.000 1.408 123 L HN 0.627 nan 8.230 nan 0.000 0.593 124 A N -0.237 122.685 122.820 0.170 0.000 2.336 124 A HA 0.594 4.898 4.320 -0.027 0.000 0.278 124 A C -0.359 177.188 177.584 -0.061 0.000 1.371 124 A CA -0.230 51.902 52.037 0.158 0.000 0.842 124 A CB 0.104 19.285 19.000 0.302 0.000 1.363 124 A HN 0.050 nan 8.150 nan 0.000 0.517 125 F N -0.406 119.584 119.950 0.068 0.000 2.410 125 F HA 0.246 4.756 4.527 -0.027 0.000 0.334 125 F C 1.707 177.512 175.800 0.010 0.000 1.134 125 F CA 0.534 58.537 58.000 0.006 0.000 1.227 125 F CB 0.984 39.929 39.000 -0.092 0.000 1.194 125 F HN 0.394 nan 8.300 nan 0.000 0.571 126 S N -0.197 115.608 115.700 0.175 0.000 2.522 126 S HA -0.138 4.316 4.470 -0.027 0.000 0.227 126 S C 2.144 176.781 174.600 0.061 0.000 0.986 126 S CA 0.911 59.162 58.200 0.085 0.000 0.929 126 S CB -0.295 62.939 63.200 0.057 0.000 0.769 126 S HN 0.869 nan 8.310 nan 0.000 0.529 127 T N 2.093 116.685 114.554 0.064 0.000 2.802 127 T HA -0.048 4.286 4.350 -0.027 0.000 0.269 127 T C 1.227 175.930 174.700 0.005 0.000 1.062 127 T CA 1.004 63.117 62.100 0.020 0.000 1.133 127 T CB -0.365 68.499 68.868 -0.007 0.000 0.852 127 T HN 0.363 nan 8.240 nan 0.000 0.485 128 L N 0.606 121.838 121.223 0.016 0.000 2.592 128 L HA 0.241 4.565 4.340 -0.027 0.000 0.227 128 L C 0.970 177.858 176.870 0.029 0.000 1.127 128 L CA -0.366 54.476 54.840 0.004 0.000 0.884 128 L CB -0.375 41.683 42.059 -0.002 0.000 1.065 128 L HN 0.188 nan 8.230 nan 0.000 0.457 129 N N 0.403 119.122 118.700 0.032 0.000 2.458 129 N HA -0.089 4.635 4.740 -0.027 0.000 0.258 129 N C 1.239 176.772 175.510 0.038 0.000 1.219 129 N CA 0.506 53.573 53.050 0.029 0.000 0.902 129 N CB 0.878 39.373 38.487 0.014 0.000 1.076 129 N HN 0.062 nan 8.380 nan 0.000 0.455 130 T N -0.118 114.475 114.554 0.064 0.000 3.107 130 T HA 0.132 4.466 4.350 -0.027 0.000 0.249 130 T C 0.381 175.164 174.700 0.137 0.000 1.096 130 T CA -0.374 61.789 62.100 0.105 0.000 1.012 130 T CB -0.310 68.653 68.868 0.157 0.000 0.977 130 T HN 0.134 nan 8.240 nan 0.000 0.527 131 V N 2.066 122.044 119.914 0.107 0.000 2.637 131 V HA 0.451 4.555 4.120 -0.027 0.000 0.296 131 V C 0.486 176.624 176.094 0.074 0.000 1.046 131 V CA -0.325 62.047 62.300 0.121 0.000 1.066 131 V CB 1.215 33.080 31.823 0.069 0.000 0.968 131 V HN 0.477 nan 8.190 nan 0.000 0.483 132 S N 4.943 120.687 115.700 0.073 0.000 2.526 132 S HA 0.598 5.052 4.470 -0.027 0.000 0.293 132 S C -2.405 172.212 174.600 0.028 0.000 1.092 132 S CA -1.308 56.915 58.200 0.038 0.000 0.980 132 S CB 2.087 65.303 63.200 0.028 0.000 1.048 132 S HN 0.641 nan 8.310 nan 0.000 0.483 133 P HA 0.236 nan 4.420 nan 0.000 0.236 133 P C -0.869 176.436 177.300 0.008 0.000 1.709 133 P CA 0.056 63.161 63.100 0.008 0.000 0.942 133 P CB -0.179 31.522 31.700 0.002 0.000 1.615 134 Q N -0.154 119.651 119.800 0.008 0.000 2.413 134 Q HA 0.405 4.729 4.340 -0.027 0.000 0.276 134 Q C -0.386 175.615 176.000 0.002 0.000 1.099 134 Q CA -0.874 54.935 55.803 0.010 0.000 0.814 134 Q CB 2.137 30.881 28.738 0.010 0.000 1.379 134 Q HN 0.036 nan 8.270 nan 0.000 0.436 135 Q N 1.155 120.952 119.800 -0.004 0.000 2.266 135 Q HA 0.411 4.735 4.340 -0.027 0.000 0.261 135 Q C -0.831 175.159 176.000 -0.015 0.000 0.985 135 Q CA -0.463 55.331 55.803 -0.015 0.000 0.873 135 Q CB 1.839 30.560 28.738 -0.029 0.000 1.306 135 Q HN 0.370 nan 8.270 nan 0.000 0.447 136 K N 0.865 121.253 120.400 -0.020 0.000 2.202 136 K HA 0.212 4.516 4.320 -0.027 0.000 0.264 136 K C 0.474 177.061 176.600 -0.021 0.000 1.010 136 K CA -0.097 56.178 56.287 -0.019 0.000 0.940 136 K CB 0.573 33.050 32.500 -0.037 0.000 0.983 136 K HN 0.717 nan 8.250 nan 0.000 0.475 137 T N -1.280 113.271 114.554 -0.005 0.000 2.788 137 T HA 0.044 4.378 4.350 -0.027 0.000 0.287 137 T C 1.097 175.803 174.700 0.010 0.000 1.007 137 T CA -0.507 61.597 62.100 0.008 0.000 1.005 137 T CB 0.319 69.211 68.868 0.041 0.000 1.012 137 T HN 0.526 nan 8.240 nan 0.000 0.530 138 F N 0.692 120.562 119.950 -0.134 0.000 2.126 138 F HA -0.024 4.486 4.527 -0.027 0.000 0.299 138 F C 1.784 177.549 175.800 -0.060 0.000 1.096 138 F CA 1.224 59.124 58.000 -0.166 0.000 1.255 138 F CB -0.546 38.266 39.000 -0.312 0.000 0.997 138 F HN 0.617 nan 8.300 nan 0.000 0.479 139 F N 1.722 121.604 119.950 -0.113 0.000 2.069 139 F HA -0.213 4.299 4.527 -0.026 0.000 0.298 139 F C 2.215 177.953 175.800 -0.102 0.000 1.113 139 F CA 2.218 60.170 58.000 -0.079 0.000 1.214 139 F CB -1.101 37.939 39.000 0.066 0.000 0.978 139 F HN -0.034 nan 8.300 nan 0.000 0.474 140 D N -0.086 120.231 120.400 -0.138 0.000 2.123 140 D HA -0.199 4.425 4.640 -0.027 0.000 0.196 140 D C 1.975 178.144 176.300 -0.219 0.000 0.992 140 D CA 1.659 55.532 54.000 -0.213 0.000 0.833 140 D CB -0.677 40.071 40.800 -0.088 0.000 0.954 140 D HN 0.447 nan 8.370 nan 0.000 0.455 141 N N -0.268 118.303 118.700 -0.214 0.000 2.309 141 N HA -0.072 4.652 4.740 -0.027 0.000 0.182 141 N C 1.528 176.867 175.510 -0.285 0.000 1.018 141 N CA 0.830 53.748 53.050 -0.221 0.000 0.876 141 N CB 0.101 38.463 38.487 -0.209 0.000 0.972 141 N HN 0.092 nan 8.380 nan 0.000 0.434 142 A N 0.906 123.483 122.820 -0.406 0.000 2.072 142 A HA 0.012 4.316 4.320 -0.027 0.000 0.216 142 A C 1.898 179.365 177.584 -0.196 0.000 1.156 142 A CA 0.673 52.488 52.037 -0.371 0.000 0.701 142 A CB -0.011 18.648 19.000 -0.568 0.000 0.816 142 A HN 0.103 nan 8.150 nan 0.000 0.458 143 K N 0.052 120.312 120.400 -0.234 0.000 2.152 143 K HA -0.138 4.166 4.320 -0.027 0.000 0.206 143 K C 2.202 178.747 176.600 -0.093 0.000 1.048 143 K CA 1.074 57.243 56.287 -0.196 0.000 0.933 143 K CB -0.289 32.028 32.500 -0.305 0.000 0.721 143 K HN 0.459 nan 8.250 nan 0.000 0.447 144 A N 1.103 123.866 122.820 -0.094 0.000 1.940 144 A HA -0.185 4.119 4.320 -0.027 0.000 0.219 144 A C 2.072 179.640 177.584 -0.026 0.000 1.176 144 A CA 2.328 54.332 52.037 -0.054 0.000 0.631 144 A CB -0.394 18.571 19.000 -0.058 0.000 0.814 144 A HN 0.416 nan 8.150 nan 0.000 0.446 145 S N -1.647 114.037 115.700 -0.027 0.000 2.524 145 S HA 0.373 4.827 4.470 -0.027 0.000 0.215 145 S C 0.446 175.068 174.600 0.037 0.000 0.986 145 S CA -0.475 57.725 58.200 -0.000 0.000 0.911 145 S CB -0.407 62.785 63.200 -0.013 0.000 0.805 145 S HN 0.320 nan 8.310 nan 0.000 0.501 146 L N 2.572 123.828 121.223 0.055 0.000 2.453 146 L HA 0.183 4.507 4.340 -0.027 0.000 0.272 146 L C 0.941 177.889 176.870 0.129 0.000 1.182 146 L CA -0.353 54.567 54.840 0.133 0.000 0.858 146 L CB 0.434 42.611 42.059 0.197 0.000 1.120 146 L HN 0.109 nan 8.230 nan 0.000 0.474 147 D N 0.389 120.884 120.400 0.157 0.000 2.178 147 D HA -0.080 4.544 4.640 -0.027 0.000 0.201 147 D C 0.571 176.958 176.300 0.145 0.000 0.980 147 D CA 1.034 55.115 54.000 0.135 0.000 0.842 147 D CB 0.287 41.174 40.800 0.145 0.000 0.948 147 D HN 0.374 nan 8.370 nan 0.000 0.472 148 S N -1.395 114.419 115.700 0.190 0.000 2.541 148 S HA 0.390 4.844 4.470 -0.027 0.000 0.271 148 S C -2.777 171.960 174.600 0.228 0.000 1.133 148 S CA -1.283 57.024 58.200 0.178 0.000 0.876 148 S CB 2.091 65.399 63.200 0.181 0.000 1.105 148 S HN -0.246 nan 8.310 nan 0.000 0.470 149 P HA 0.356 nan 4.420 nan 0.000 0.231 149 P C -1.012 176.593 177.300 0.508 0.000 1.811 149 P CA -0.115 63.135 63.100 0.248 0.000 1.051 149 P CB 0.095 31.866 31.700 0.119 0.000 1.951 150 V N 3.957 124.237 119.914 0.610 0.000 3.087 150 V HA 0.662 4.766 4.120 -0.027 0.000 0.306 150 V C -1.008 175.238 176.094 0.253 0.000 1.187 150 V CA -0.807 61.738 62.300 0.409 0.000 0.999 150 V CB 2.630 34.560 31.823 0.180 0.000 1.049 150 V HN 0.292 nan 8.190 nan 0.000 0.431 151 F N 1.391 121.146 119.950 -0.326 0.000 2.599 151 F HA 0.912 5.424 4.527 -0.026 0.000 0.311 151 F C -0.366 175.141 175.800 -0.488 0.000 1.076 151 F CA -0.565 57.063 58.000 -0.621 0.000 0.937 151 F CB 1.948 40.209 39.000 -1.232 0.000 1.282 151 F HN 0.504 nan 8.300 nan 0.000 0.460 152 T N 0.365 114.670 114.554 -0.414 0.000 2.856 152 T HA 0.854 5.188 4.350 -0.027 0.000 0.283 152 T C -0.772 173.748 174.700 -0.301 0.000 1.008 152 T CA -0.546 61.252 62.100 -0.504 0.000 0.997 152 T CB 1.466 69.927 68.868 -0.677 0.000 0.992 152 T HN 1.253 nan 8.240 nan 0.000 0.454 153 A N 2.070 124.678 122.820 -0.352 0.000 2.271 153 A HA 0.633 4.937 4.320 -0.027 0.000 0.317 153 A C -0.438 176.849 177.584 -0.496 0.000 1.245 153 A CA -0.647 51.185 52.037 -0.342 0.000 0.857 153 A CB 0.752 19.723 19.000 -0.049 0.000 1.175 153 A HN 0.839 nan 8.150 nan 0.000 0.512 154 D N 3.273 123.373 120.400 -0.499 0.000 2.441 154 D HA 0.369 4.993 4.640 -0.027 0.000 0.287 154 D C -0.807 175.311 176.300 -0.303 0.000 1.198 154 D CA -0.027 53.817 54.000 -0.261 0.000 0.894 154 D CB 0.064 40.848 40.800 -0.027 0.000 1.070 154 D HN 0.443 nan 8.370 nan 0.000 0.499 155 L N 1.368 122.390 121.223 -0.336 0.000 2.326 155 L HA 0.626 4.950 4.340 -0.027 0.000 0.278 155 L C 1.303 178.097 176.870 -0.128 0.000 1.092 155 L CA -0.834 53.736 54.840 -0.450 0.000 0.810 155 L CB 1.683 43.302 42.059 -0.733 0.000 1.153 155 L HN 0.230 nan 8.230 nan 0.000 0.439 156 G N 0.968 109.784 108.800 0.027 0.000 2.412 156 G HA2 0.286 4.230 3.960 -0.027 0.000 0.318 156 G HA3 0.286 4.230 3.960 -0.027 0.000 0.318 156 G C -1.494 173.496 174.900 0.150 0.000 1.146 156 G CA -0.302 44.869 45.100 0.117 0.000 0.882 156 G HN 0.485 nan 8.290 nan 0.000 0.501 157 Y N 2.241 122.484 120.300 -0.096 0.000 2.504 157 Y HA 0.274 4.811 4.550 -0.021 0.000 0.351 157 Y C 0.702 176.472 175.900 -0.216 0.000 0.988 157 Y CA -0.579 57.312 58.100 -0.348 0.000 1.239 157 Y CB -0.404 37.688 38.460 -0.615 0.000 1.128 157 Y HN 0.789 nan 8.280 nan 0.000 0.525 158 H N 2.520 121.303 119.070 -0.479 0.000 2.791 158 H HA -0.165 4.375 4.556 -0.027 0.000 0.302 158 H C -0.275 174.926 175.328 -0.211 0.000 1.198 158 H CA 0.743 56.538 56.048 -0.422 0.000 1.145 158 H CB -1.509 27.885 29.762 -0.612 0.000 1.385 158 H HN 0.775 nan 8.280 nan 0.000 0.409 163 G N -0.729 108.078 108.800 0.012 0.000 3.058 163 G HA2 0.771 4.715 3.960 -0.027 0.000 0.282 163 G HA3 0.771 4.715 3.960 -0.027 0.000 0.282 163 G C -1.629 173.203 174.900 -0.114 0.000 1.248 163 G CA -0.553 44.505 45.100 -0.070 0.000 0.822 163 G HN 0.657 nan 8.290 nan 0.000 0.579 164 T N -0.332 114.094 114.554 -0.212 0.000 2.952 164 T HA 0.528 4.862 4.350 -0.027 0.000 0.305 164 T C -1.941 172.561 174.700 -0.329 0.000 1.064 164 T CA -0.170 61.840 62.100 -0.150 0.000 1.008 164 T CB 1.639 70.503 68.868 -0.007 0.000 1.078 164 T HN 0.312 nan 8.240 nan 0.000 0.459 165 Y N 1.903 122.187 120.300 -0.025 0.000 2.341 165 Y HA 0.485 5.020 4.550 -0.025 0.000 0.338 165 Y C 0.537 176.465 175.900 0.047 0.000 0.965 165 Y CA -0.900 57.182 58.100 -0.031 0.000 1.108 165 Y CB 1.459 39.965 38.460 0.077 0.000 1.180 165 Y HN 0.589 nan 8.280 nan 0.000 0.458 166 N N 2.826 121.539 118.700 0.023 0.000 2.314 166 N HA 0.575 5.299 4.740 -0.027 0.000 0.304 166 N C -1.796 173.614 175.510 -0.167 0.000 1.073 166 N CA -0.672 52.399 53.050 0.034 0.000 0.822 166 N CB 1.519 39.755 38.487 -0.419 0.000 1.280 166 N HN 0.263 nan 8.380 nan 0.000 0.489 167 F N 0.419 120.548 119.950 0.299 0.000 2.467 167 F HA 0.511 5.022 4.527 -0.025 0.000 0.336 167 F C 1.160 177.219 175.800 0.433 0.000 1.123 167 F CA -0.347 57.857 58.000 0.339 0.000 0.964 167 F CB 1.968 41.189 39.000 0.368 0.000 1.136 167 F HN 0.710 nan 8.300 nan 0.000 0.447 168 G N 2.413 111.509 108.800 0.493 0.000 2.176 168 G HA2 -0.212 3.732 3.960 -0.027 0.000 0.232 168 G HA3 -0.212 3.732 3.960 -0.027 0.000 0.232 168 G C -0.422 174.779 174.900 0.501 0.000 0.986 168 G CA 0.094 45.477 45.100 0.472 0.000 0.643 168 G HN 0.995 nan 8.290 nan 0.000 0.522 169 F N -1.385 118.682 119.950 0.195 0.000 2.713 169 F HA 0.811 5.322 4.527 -0.026 0.000 0.311 169 F C -1.142 174.761 175.800 0.173 0.000 1.141 169 F CA -2.692 55.407 58.000 0.165 0.000 0.939 169 F CB 0.783 39.873 39.000 0.150 0.000 1.325 169 F HN 0.016 nan 8.300 nan 0.000 0.453 170 I N 2.197 122.836 120.570 0.115 0.000 2.355 170 I HA 0.252 4.406 4.170 -0.027 0.000 0.288 170 I C -0.972 175.280 176.117 0.225 0.000 0.999 170 I CA -0.429 60.928 61.300 0.094 0.000 1.163 170 I CB 1.296 39.419 38.000 0.204 0.000 1.316 170 I HN 0.539 nan 8.210 nan 0.000 0.454 171 D N 4.782 125.287 120.400 0.175 0.000 2.411 171 D HA 0.060 4.684 4.640 -0.027 0.000 0.225 171 D C 1.350 177.652 176.300 0.003 0.000 1.156 171 D CA -0.225 53.900 54.000 0.209 0.000 0.874 171 D CB 1.159 42.090 40.800 0.218 0.000 1.034 171 D HN 0.659 nan 8.370 nan 0.000 0.502 172 T N -0.413 114.126 114.554 -0.025 0.000 3.007 172 T HA -0.174 4.160 4.350 -0.027 0.000 0.270 172 T C 1.663 176.073 174.700 -0.483 0.000 1.107 172 T CA 1.382 63.318 62.100 -0.274 0.000 1.118 172 T CB -0.441 68.350 68.868 -0.130 0.000 0.889 172 T HN 0.399 nan 8.240 nan 0.000 0.506 173 T N -1.228 113.163 114.554 -0.273 0.000 3.118 173 T HA 0.415 4.749 4.350 -0.027 0.000 0.260 173 T C 1.860 176.381 174.700 -0.299 0.000 1.139 173 T CA 0.418 62.369 62.100 -0.249 0.000 1.085 173 T CB -0.347 68.453 68.868 -0.112 0.000 0.934 173 T HN 0.483 nan 8.240 nan 0.000 0.518 174 A N 0.038 122.617 122.820 -0.401 0.000 2.267 174 A HA 0.533 4.837 4.320 -0.027 0.000 0.213 174 A C 0.462 177.846 177.584 -0.333 0.000 1.192 174 A CA -0.339 51.521 52.037 -0.294 0.000 0.851 174 A CB -0.139 18.730 19.000 -0.219 0.000 0.881 174 A HN 0.801 nan 8.150 nan 0.000 0.494 175 Y N -2.413 117.586 120.300 -0.503 0.000 2.749 175 Y HA 0.735 5.267 4.550 -0.029 0.000 0.327 175 Y C -0.144 175.627 175.900 -0.216 0.000 1.210 175 Y CA -0.851 57.039 58.100 -0.351 0.000 1.099 175 Y CB 0.419 38.624 38.460 -0.426 0.000 1.310 175 Y HN -0.008 nan 8.280 nan 0.000 0.492 176 T N -1.409 113.175 114.554 0.050 0.000 2.932 176 T HA 0.708 5.042 4.350 -0.027 0.000 0.289 176 T C 0.475 175.253 174.700 0.130 0.000 1.039 176 T CA -0.105 61.988 62.100 -0.011 0.000 1.024 176 T CB 1.014 69.868 68.868 -0.023 0.000 1.090 176 T HN 2.172 nan 8.240 nan 0.000 0.496 177 G N 1.941 110.769 108.800 0.048 0.000 2.552 177 G HA2 -0.022 3.922 3.960 -0.027 0.000 0.265 177 G HA3 -0.022 3.922 3.960 -0.027 0.000 0.265 177 G C 0.044 175.043 174.900 0.165 0.000 1.234 177 G CA 0.167 45.306 45.100 0.065 0.000 0.944 177 G HN 2.130 nan 8.290 nan 0.000 0.568 178 S N -1.091 114.669 115.700 0.100 0.000 2.638 178 S HA 0.779 5.233 4.470 -0.027 0.000 0.302 178 S C -0.124 174.430 174.600 -0.076 0.000 1.096 178 S CA -0.677 57.581 58.200 0.096 0.000 0.953 178 S CB 2.072 65.306 63.200 0.056 0.000 1.107 178 S HN 0.942 nan 8.310 nan 0.000 0.503 179 I N 1.721 122.181 120.570 -0.183 0.000 2.441 179 I HA 0.250 4.404 4.170 -0.027 0.000 0.287 179 I C 0.097 175.988 176.117 -0.376 0.000 1.049 179 I CA -0.037 61.010 61.300 -0.422 0.000 1.381 179 I CB 1.262 38.911 38.000 -0.586 0.000 1.409 179 I HN 0.610 nan 8.210 nan 0.000 0.523 180 T N 5.650 119.980 114.554 -0.373 0.000 2.767 180 T HA 0.411 4.745 4.350 -0.027 0.000 0.284 180 T C -0.685 173.792 174.700 -0.373 0.000 0.973 180 T CA -0.270 61.677 62.100 -0.255 0.000 0.996 180 T CB 0.333 69.118 68.868 -0.139 0.000 0.927 180 T HN 0.135 nan 8.240 nan 0.000 0.456 181 Y N 1.477 121.753 120.300 -0.041 0.000 2.334 181 Y HA 0.582 5.117 4.550 -0.024 0.000 0.328 181 Y C 0.950 176.853 175.900 0.005 0.000 1.130 181 Y CA -0.459 57.617 58.100 -0.040 0.000 1.163 181 Y CB 1.882 40.327 38.460 -0.026 0.000 1.207 181 Y HN 0.506 nan 8.280 nan 0.000 0.471 182 T N 1.441 116.093 114.554 0.165 0.000 2.903 182 T HA 0.780 5.114 4.350 -0.027 0.000 0.299 182 T C -0.153 174.668 174.700 0.202 0.000 1.093 182 T CA -0.446 61.756 62.100 0.170 0.000 1.002 182 T CB 0.784 69.751 68.868 0.165 0.000 1.127 182 T HN 0.839 nan 8.240 nan 0.000 0.488 183 A N 2.030 124.972 122.820 0.205 0.000 2.398 183 A HA 0.746 5.050 4.320 -0.027 0.000 0.264 183 A C 0.369 178.098 177.584 0.243 0.000 1.564 183 A CA -0.110 52.039 52.037 0.187 0.000 0.828 183 A CB -0.289 18.799 19.000 0.147 0.000 1.444 183 A HN 1.030 nan 8.150 nan 0.000 0.565 184 S N -2.446 113.322 115.700 0.115 0.000 2.614 184 S HA 0.440 4.894 4.470 -0.027 0.000 0.275 184 S C 0.005 174.562 174.600 -0.072 0.000 1.161 184 S CA 0.176 58.388 58.200 0.021 0.000 0.969 184 S CB 1.071 64.314 63.200 0.072 0.000 1.059 184 S HN 1.335 nan 8.310 nan 0.000 0.482 185 T N 1.652 116.060 114.554 -0.243 0.000 3.145 185 T HA 0.312 4.646 4.350 -0.027 0.000 0.255 185 T C 1.249 175.798 174.700 -0.251 0.000 1.039 185 T CA -0.205 61.625 62.100 -0.451 0.000 0.928 185 T CB -0.062 68.276 68.868 -0.883 0.000 1.029 185 T HN 0.582 nan 8.240 nan 0.000 0.554 186 K N 1.258 121.583 120.400 -0.126 0.000 2.103 186 K HA -0.079 4.225 4.320 -0.027 0.000 0.207 186 K C 1.950 178.505 176.600 -0.075 0.000 1.048 186 K CA 1.469 57.709 56.287 -0.079 0.000 0.930 186 K CB 0.013 32.496 32.500 -0.027 0.000 0.716 186 K HN 0.500 nan 8.250 nan 0.000 0.444 187 Q N -1.606 118.156 119.800 -0.063 0.000 2.282 187 Q HA 0.138 4.462 4.340 -0.027 0.000 0.206 187 Q C 0.648 176.429 176.000 -0.366 0.000 0.878 187 Q CA 0.370 56.098 55.803 -0.124 0.000 0.944 187 Q CB 1.361 30.124 28.738 0.043 0.000 1.100 187 Q HN 0.471 nan 8.270 nan 0.000 0.509 188 G N 0.466 109.113 108.800 -0.254 0.000 2.179 188 G HA2 -0.266 3.678 3.960 -0.027 0.000 0.260 188 G HA3 -0.266 3.678 3.960 -0.027 0.000 0.260 188 G C -0.158 174.720 174.900 -0.036 0.000 0.977 188 G CA -0.116 44.869 45.100 -0.192 0.000 0.641 188 G HN 0.223 nan 8.290 nan 0.000 0.533 189 F N -1.098 119.019 119.950 0.278 0.000 2.411 189 F HA 0.697 5.208 4.527 -0.026 0.000 0.324 189 F C 0.647 176.708 175.800 0.435 0.000 1.086 189 F CA -1.815 56.408 58.000 0.371 0.000 1.028 189 F CB 0.421 39.618 39.000 0.328 0.000 1.284 189 F HN 0.030 nan 8.300 nan 0.000 0.501 190 W N 1.945 123.706 121.300 0.769 0.000 1.539 190 W HA 0.213 4.857 4.660 -0.026 0.000 0.502 190 W C 0.202 177.072 176.519 0.586 0.000 0.689 190 W CA -0.062 57.678 57.345 0.659 0.000 2.088 190 W CB -0.481 29.313 29.460 0.558 0.000 1.686 190 W HN 0.315 nan 8.180 nan 0.000 0.211 191 E N 3.833 124.418 120.200 0.642 0.000 2.197 191 E HA 0.264 4.598 4.350 -0.027 0.000 0.281 191 E C -0.233 176.690 176.600 0.538 0.000 0.995 191 E CA -0.691 56.035 56.400 0.543 0.000 0.808 191 E CB 1.095 31.038 29.700 0.405 0.000 1.093 191 E HN 0.326 nan 8.360 nan 0.000 0.394 192 W N 2.307 123.762 121.300 0.258 0.000 3.038 192 W HA 0.522 5.165 4.660 -0.029 0.000 0.347 192 W C -1.686 174.935 176.519 0.169 0.000 1.219 192 W CA -1.114 56.349 57.345 0.197 0.000 1.142 192 W CB 0.480 30.050 29.460 0.184 0.000 1.484 192 W HN 0.257 nan 8.180 nan 0.000 0.586 193 T N 2.029 116.671 114.554 0.146 0.000 2.833 193 T HA 0.270 4.604 4.350 -0.027 0.000 0.297 193 T C -0.187 174.425 174.700 -0.147 0.000 1.015 193 T CA -0.213 61.804 62.100 -0.138 0.000 0.963 193 T CB 1.178 70.068 68.868 0.038 0.000 0.955 193 T HN 0.515 nan 8.240 nan 0.000 0.449 194 S N 2.025 117.304 115.700 -0.702 0.000 2.564 194 S HA 0.158 4.612 4.470 -0.027 0.000 0.278 194 S C 1.646 176.316 174.600 0.117 0.000 1.333 194 S CA -0.229 57.847 58.200 -0.207 0.000 1.048 194 S CB 0.447 63.462 63.200 -0.308 0.000 0.900 194 S HN 0.819 nan 8.310 nan 0.000 0.505 195 T N 1.682 116.397 114.554 0.268 0.000 3.100 195 T HA 0.501 4.835 4.350 -0.027 0.000 0.253 195 T C 1.016 175.905 174.700 0.316 0.000 1.118 195 T CA 0.338 62.598 62.100 0.267 0.000 1.058 195 T CB -0.320 68.708 68.868 0.266 0.000 0.953 195 T HN 1.157 nan 8.240 nan 0.000 0.515 196 G N 0.522 109.507 108.800 0.310 0.000 2.356 196 G HA2 0.428 4.372 3.960 -0.027 0.000 0.266 196 G HA3 0.428 4.372 3.960 -0.027 0.000 0.266 196 G C -1.888 173.018 174.900 0.009 0.000 1.312 196 G CA -0.455 44.617 45.100 -0.047 0.000 0.922 196 G HN 0.831 nan 8.290 nan 0.000 0.480 197 Y N -2.433 117.471 120.300 -0.661 0.000 2.713 197 Y HA 0.877 5.411 4.550 -0.028 0.000 0.335 197 Y C -0.541 175.057 175.900 -0.504 0.000 1.222 197 Y CA -0.924 56.933 58.100 -0.404 0.000 1.061 197 Y CB 0.991 39.298 38.460 -0.254 0.000 1.314 197 Y HN 1.936 nan 8.280 nan 0.000 0.453 198 A N 1.102 123.700 122.820 -0.370 0.000 2.515 198 A HA 0.794 5.098 4.320 -0.027 0.000 0.298 198 A C -2.004 175.475 177.584 -0.174 0.000 1.059 198 A CA -0.862 51.011 52.037 -0.274 0.000 0.698 198 A CB 1.712 20.645 19.000 -0.111 0.000 1.289 198 A HN 0.895 nan 8.150 nan 0.000 0.404 199 V N 2.139 122.048 119.914 -0.009 0.000 2.435 199 V HA 0.648 4.752 4.120 -0.027 0.000 0.290 199 V C 1.272 177.370 176.094 0.006 0.000 1.030 199 V CA 0.777 63.130 62.300 0.088 0.000 0.881 199 V CB 0.441 32.353 31.823 0.148 0.000 0.983 199 V HN 2.210 nan 8.190 nan 0.000 0.445 200 G N 4.939 113.751 108.800 0.020 0.000 2.634 200 G HA2 -0.318 3.626 3.960 -0.027 0.000 0.309 200 G HA3 -0.318 3.626 3.960 -0.027 0.000 0.309 200 G C 0.844 175.720 174.900 -0.039 0.000 1.265 200 G CA 0.603 45.690 45.100 -0.022 0.000 0.998 200 G HN 1.593 nan 8.290 nan 0.000 0.551 201 S N 0.763 116.437 115.700 -0.043 0.000 2.622 201 S HA 0.533 4.987 4.470 -0.027 0.000 0.236 201 S C 1.461 176.035 174.600 -0.044 0.000 0.956 201 S CA 0.749 58.923 58.200 -0.044 0.000 0.971 201 S CB 0.462 63.638 63.200 -0.040 0.000 0.782 201 S HN 1.563 nan 8.310 nan 0.000 0.468 202 G N 1.325 110.097 108.800 -0.047 0.000 2.722 202 G HA2 0.468 4.412 3.960 -0.027 0.000 0.201 202 G HA3 0.468 4.412 3.960 -0.027 0.000 0.201 202 G C -0.230 174.636 174.900 -0.056 0.000 1.926 202 G CA -0.251 44.819 45.100 -0.049 0.000 0.872 202 G HN 0.446 nan 8.290 nan 0.000 0.581 203 F N -0.513 119.306 119.950 -0.218 0.000 2.671 203 F HA 0.703 5.212 4.527 -0.031 0.000 0.373 203 F C -0.344 175.280 175.800 -0.294 0.000 1.122 203 F CA -0.905 56.929 58.000 -0.277 0.000 1.082 203 F CB 2.295 41.175 39.000 -0.199 0.000 1.399 203 F HN 0.286 nan 8.300 nan 0.000 0.509 204 S N 1.737 117.192 115.700 -0.408 0.000 2.775 204 S HA 0.499 4.953 4.470 -0.027 0.000 0.277 204 S C -1.334 173.210 174.600 -0.094 0.000 1.156 204 S CA -0.226 57.888 58.200 -0.144 0.000 1.081 204 S CB 0.670 63.913 63.200 0.070 0.000 1.054 204 S HN 0.950 nan 8.310 nan 0.000 0.482 205 T N 2.986 117.503 114.554 -0.061 0.000 3.032 205 T HA 0.514 4.848 4.350 -0.027 0.000 0.312 205 T C -0.715 174.017 174.700 0.053 0.000 1.078 205 T CA -0.351 61.759 62.100 0.017 0.000 1.028 205 T CB 1.522 70.423 68.868 0.055 0.000 1.091 205 T HN 0.447 nan 8.240 nan 0.000 0.457 206 S N 4.401 120.128 115.700 0.045 0.000 2.498 206 S HA 0.410 4.864 4.470 -0.027 0.000 0.281 206 S C 0.207 174.817 174.600 0.017 0.000 1.265 206 S CA -0.262 57.960 58.200 0.037 0.000 1.071 206 S CB -0.451 62.767 63.200 0.030 0.000 0.894 206 S HN 0.529 nan 8.310 nan 0.000 0.491 212 G N 1.652 110.376 108.800 -0.126 0.000 2.684 212 G HA2 0.665 4.609 3.960 -0.027 0.000 0.290 212 G HA3 0.665 4.609 3.960 -0.027 0.000 0.290 212 G C -0.711 174.313 174.900 0.207 0.000 1.425 212 G CA -0.834 44.293 45.100 0.044 0.000 0.822 212 G HN 0.595 nan 8.290 nan 0.000 0.482 213 I N -1.699 119.049 120.570 0.298 0.000 2.562 213 I HA 0.842 4.996 4.170 -0.027 0.000 0.301 213 I C 0.239 176.710 176.117 0.589 0.000 1.003 213 I CA -1.245 60.305 61.300 0.417 0.000 1.127 213 I CB 2.345 40.382 38.000 0.062 0.000 1.304 213 I HN 0.604 nan 8.210 nan 0.000 0.446 214 A N 3.694 126.915 122.820 0.667 0.000 2.302 214 A HA 0.404 4.708 4.320 -0.027 0.000 0.295 214 A C -0.717 177.132 177.584 0.442 0.000 1.235 214 A CA -0.140 52.220 52.037 0.538 0.000 0.876 214 A CB 0.019 19.231 19.000 0.354 0.000 1.133 214 A HN 0.751 nan 8.150 nan 0.000 0.533 215 D N 2.663 123.270 120.400 0.345 0.000 2.389 215 D HA 0.221 4.845 4.640 -0.027 0.000 0.256 215 D C 1.448 177.887 176.300 0.232 0.000 1.239 215 D CA 0.323 54.483 54.000 0.268 0.000 0.925 215 D CB 1.041 41.962 40.800 0.202 0.000 1.145 215 D HN 0.501 nan 8.370 nan 0.000 0.542 216 T N -0.102 114.574 114.554 0.204 0.000 2.897 216 T HA -0.077 4.258 4.350 -0.027 0.000 0.271 216 T C 1.601 176.424 174.700 0.205 0.000 1.084 216 T CA 1.041 63.254 62.100 0.188 0.000 1.123 216 T CB -0.038 68.935 68.868 0.175 0.000 0.865 216 T HN 0.321 nan 8.240 nan 0.000 0.496 217 G N 0.145 109.059 108.800 0.190 0.000 3.189 217 G HA2 0.335 4.279 3.960 -0.027 0.000 0.225 217 G HA3 0.335 4.279 3.960 -0.027 0.000 0.225 217 G C 0.143 175.140 174.900 0.162 0.000 1.159 217 G CA -0.263 44.940 45.100 0.171 0.000 0.763 217 G HN 0.494 nan 8.290 nan 0.000 0.549 218 T N -0.019 114.644 114.554 0.182 0.000 2.823 218 T HA 0.364 4.698 4.350 -0.027 0.000 0.279 218 T C 1.366 176.184 174.700 0.198 0.000 0.998 218 T CA -0.342 61.867 62.100 0.182 0.000 0.994 218 T CB 1.969 70.950 68.868 0.188 0.000 0.960 218 T HN -0.024 nan 8.240 nan 0.000 0.448 219 T N 2.968 117.628 114.554 0.175 0.000 2.737 219 T HA 0.120 4.454 4.350 -0.027 0.000 0.265 219 T C 0.956 175.688 174.700 0.053 0.000 1.038 219 T CA 0.997 63.178 62.100 0.135 0.000 1.144 219 T CB -0.079 68.823 68.868 0.057 0.000 0.866 219 T HN 0.309 nan 8.240 nan 0.000 0.434 220 L N 0.312 121.532 121.223 -0.005 0.000 2.397 220 L HA 0.592 4.916 4.340 -0.027 0.000 0.266 220 L C -0.625 176.084 176.870 -0.269 0.000 1.040 220 L CA -1.285 53.391 54.840 -0.274 0.000 0.800 220 L CB 0.727 42.431 42.059 -0.592 0.000 1.324 220 L HN 0.099 nan 8.230 nan 0.000 0.469 221 L N 0.707 121.666 121.223 -0.440 0.000 2.280 221 L HA 0.393 4.717 4.340 -0.027 0.000 0.287 221 L C -1.425 175.105 176.870 -0.566 0.000 1.023 221 L CA 0.004 54.617 54.840 -0.379 0.000 0.819 221 L CB 0.385 42.232 42.059 -0.353 0.000 1.212 221 L HN 0.191 nan 8.230 nan 0.000 0.420 222 Y N 5.934 126.071 120.300 -0.271 0.000 2.328 222 Y HA 0.639 5.175 4.550 -0.024 0.000 0.333 222 Y C -0.305 175.397 175.900 -0.329 0.000 0.958 222 Y CA -0.471 57.488 58.100 -0.235 0.000 1.167 222 Y CB 1.384 39.754 38.460 -0.150 0.000 1.151 222 Y HN 0.472 nan 8.280 nan 0.000 0.470 223 L N 4.918 126.033 121.223 -0.180 0.000 2.279 223 L HA 0.662 4.986 4.340 -0.027 0.000 0.262 223 L C -2.534 174.254 176.870 -0.137 0.000 1.019 223 L CA -2.666 52.021 54.840 -0.255 0.000 0.823 223 L CB 2.320 44.152 42.059 -0.378 0.000 1.358 223 L HN 0.309 nan 8.230 nan 0.000 0.432 224 P HA 0.046 nan 4.420 nan 0.000 0.269 224 P C -0.062 177.213 177.300 -0.041 0.000 1.215 224 P CA 0.005 63.064 63.100 -0.068 0.000 0.780 224 P CB 0.830 32.486 31.700 -0.073 0.000 0.898 225 A N 2.253 125.077 122.820 0.007 0.000 1.940 225 A HA -0.189 4.115 4.320 -0.027 0.000 0.219 225 A C 1.905 179.519 177.584 0.051 0.000 1.176 225 A CA 2.583 54.654 52.037 0.057 0.000 0.631 225 A CB -1.899 17.140 19.000 0.064 0.000 0.814 225 A HN 0.640 nan 8.150 nan 0.000 0.446 226 T N -3.179 111.384 114.554 0.016 0.000 2.942 226 T HA -0.009 4.325 4.350 -0.027 0.000 0.265 226 T C 1.676 176.359 174.700 -0.028 0.000 1.062 226 T CA 1.146 63.258 62.100 0.019 0.000 1.139 226 T CB -0.561 68.322 68.868 0.026 0.000 0.883 226 T HN 0.061 nan 8.240 nan 0.000 0.468 227 V N 1.591 121.434 119.914 -0.118 0.000 2.295 227 V HA -0.131 3.974 4.120 -0.027 0.000 0.246 227 V C 2.925 178.889 176.094 -0.218 0.000 1.049 227 V CA 1.438 63.561 62.300 -0.295 0.000 1.024 227 V CB -0.761 30.788 31.823 -0.456 0.000 0.648 227 V HN 0.377 nan 8.190 nan 0.000 0.447 228 V N -0.377 119.443 119.914 -0.156 0.000 2.407 228 V HA -0.256 3.848 4.120 -0.027 0.000 0.248 228 V C 2.674 178.734 176.094 -0.056 0.000 1.055 228 V CA 2.297 64.518 62.300 -0.131 0.000 1.049 228 V CB -0.669 31.158 31.823 0.006 0.000 0.662 228 V HN 0.610 nan 8.190 nan 0.000 0.455 229 S N -0.139 115.588 115.700 0.044 0.000 2.383 229 S HA -0.206 4.248 4.470 -0.027 0.000 0.229 229 S C 2.128 176.760 174.600 0.054 0.000 1.030 229 S CA 1.628 59.892 58.200 0.107 0.000 1.002 229 S CB -0.314 62.986 63.200 0.167 0.000 0.829 229 S HN 0.631 nan 8.310 nan 0.000 0.467 230 A N -0.168 122.668 122.820 0.026 0.000 1.933 230 A HA -0.042 4.262 4.320 -0.027 0.000 0.218 230 A C 1.984 179.563 177.584 -0.008 0.000 1.175 230 A CA 1.600 53.660 52.037 0.037 0.000 0.628 230 A CB -1.016 18.044 19.000 0.100 0.000 0.814 230 A HN 0.755 nan 8.150 nan 0.000 0.444 231 Y N -1.190 118.973 120.300 -0.227 0.000 2.133 231 Y HA -0.197 4.334 4.550 -0.031 0.000 0.287 231 Y C 1.996 177.621 175.900 -0.457 0.000 1.134 231 Y CA 1.667 59.522 58.100 -0.410 0.000 1.133 231 Y CB -0.512 37.450 38.460 -0.831 0.000 0.987 231 Y HN 0.435 nan 8.280 nan 0.000 0.502 232 W N -0.215 120.946 121.300 -0.233 0.000 2.595 232 W HA 0.074 4.722 4.660 -0.020 0.000 0.257 232 W C 2.406 178.795 176.519 -0.216 0.000 1.267 232 W CA 0.558 57.708 57.345 -0.326 0.000 1.300 232 W CB -0.217 28.956 29.460 -0.478 0.000 1.120 232 W HN 0.143 nan 8.180 nan 0.000 0.618 233 A N -0.104 122.736 122.820 0.033 0.000 2.125 233 A HA -0.194 4.110 4.320 -0.027 0.000 0.219 233 A C 1.844 179.400 177.584 -0.047 0.000 1.156 233 A CA 1.099 53.151 52.037 0.024 0.000 0.671 233 A CB -0.276 18.738 19.000 0.022 0.000 0.794 233 A HN 0.206 nan 8.150 nan 0.000 0.459 234 Q N -0.569 119.128 119.800 -0.172 0.000 2.403 234 Q HA 0.160 4.484 4.340 -0.027 0.000 0.203 234 Q C -0.432 175.461 176.000 -0.179 0.000 0.932 234 Q CA 0.339 56.022 55.803 -0.201 0.000 0.945 234 Q CB 0.251 28.803 28.738 -0.310 0.000 1.045 234 Q HN 0.380 nan 8.270 nan 0.000 0.511 235 V N 1.770 121.622 119.914 -0.104 0.000 2.350 235 V HA 0.109 4.213 4.120 -0.027 0.000 0.285 235 V C 1.207 177.345 176.094 0.075 0.000 1.014 235 V CA -0.112 62.184 62.300 -0.007 0.000 0.831 235 V CB 1.585 33.462 31.823 0.090 0.000 1.000 235 V HN 0.190 nan 8.190 nan 0.000 0.433 236 S N 3.028 118.764 115.700 0.061 0.000 2.402 236 S HA -0.020 4.434 4.470 -0.027 0.000 0.229 236 S C 1.233 175.887 174.600 0.091 0.000 1.021 236 S CA 0.707 58.946 58.200 0.065 0.000 0.974 236 S CB -0.060 63.169 63.200 0.049 0.000 0.800 236 S HN 0.957 nan 8.310 nan 0.000 0.484 237 G N 2.228 111.102 108.800 0.122 0.000 2.696 237 G HA2 0.569 4.513 3.960 -0.027 0.000 0.329 237 G HA3 0.569 4.513 3.960 -0.027 0.000 0.329 237 G C -0.596 174.394 174.900 0.150 0.000 0.973 237 G CA -0.814 44.361 45.100 0.126 0.000 1.257 237 G HN 0.685 nan 8.290 nan 0.000 0.456 238 K N -0.787 119.663 120.400 0.082 0.000 3.076 238 K HA 0.224 4.528 4.320 -0.027 0.000 0.314 238 K C -1.187 175.351 176.600 -0.105 0.000 1.113 238 K CA -0.926 55.385 56.287 0.041 0.000 0.860 238 K CB 0.056 32.562 32.500 0.009 0.000 1.435 238 K HN 0.158 nan 8.250 nan 0.000 0.374 239 S N 0.660 116.183 115.700 -0.295 0.000 2.505 239 S HA 0.241 4.695 4.470 -0.027 0.000 0.276 239 S C -0.570 173.890 174.600 -0.233 0.000 1.274 239 S CA -0.172 57.725 58.200 -0.504 0.000 1.053 239 S CB 0.334 63.164 63.200 -0.617 0.000 0.919 239 S HN 0.533 nan 8.310 nan 0.000 0.490 240 S N 3.996 119.590 115.700 -0.177 0.000 2.594 240 S HA 0.333 4.787 4.470 -0.027 0.000 0.322 240 S C 1.113 175.679 174.600 -0.058 0.000 1.085 240 S CA -0.798 57.355 58.200 -0.079 0.000 1.116 240 S CB 0.694 63.878 63.200 -0.027 0.000 0.979 240 S HN 0.760 nan 8.310 nan 0.000 0.465 241 S N 3.672 119.338 115.700 -0.056 0.000 2.374 241 S HA -0.166 4.288 4.470 -0.027 0.000 0.227 241 S C 2.265 176.852 174.600 -0.022 0.000 1.037 241 S CA 1.859 60.035 58.200 -0.039 0.000 1.024 241 S CB -0.497 62.681 63.200 -0.036 0.000 0.861 241 S HN 0.976 nan 8.310 nan 0.000 0.456 242 S N 1.417 117.105 115.700 -0.020 0.000 2.368 242 S HA -0.025 4.429 4.470 -0.027 0.000 0.224 242 S C 1.821 176.412 174.600 -0.015 0.000 1.029 242 S CA 1.145 59.335 58.200 -0.017 0.000 0.988 242 S CB -0.641 62.549 63.200 -0.017 0.000 0.838 242 S HN 0.335 nan 8.310 nan 0.000 0.462 243 V N 1.085 120.998 119.914 -0.002 0.000 2.951 243 V HA 0.376 4.480 4.120 -0.027 0.000 0.255 243 V C 1.928 178.031 176.094 0.015 0.000 1.088 243 V CA 0.604 62.903 62.300 -0.002 0.000 1.109 243 V CB -1.082 30.770 31.823 0.048 0.000 0.724 243 V HN 0.833 nan 8.190 nan 0.000 0.471 244 G N -0.712 108.121 108.800 0.055 0.000 2.134 244 G HA2 0.139 4.083 3.960 -0.027 0.000 0.209 244 G HA3 0.139 4.083 3.960 -0.027 0.000 0.209 244 G C 0.286 175.300 174.900 0.189 0.000 0.993 244 G CA -0.144 45.004 45.100 0.079 0.000 0.669 244 G HN 1.292 nan 8.290 nan 0.000 0.519 245 G N -1.740 107.179 108.800 0.197 0.000 2.348 245 G HA2 0.534 4.478 3.960 -0.027 0.000 0.296 245 G HA3 0.534 4.478 3.960 -0.027 0.000 0.296 245 G C -1.000 173.812 174.900 -0.148 0.000 1.258 245 G CA -0.599 44.546 45.100 0.075 0.000 0.868 245 G HN 0.583 nan 8.290 nan 0.000 0.488 246 Y N 0.636 120.725 120.300 -0.351 0.000 2.496 246 Y HA 0.393 4.929 4.550 -0.023 0.000 0.334 246 Y C 1.173 176.742 175.900 -0.551 0.000 1.080 246 Y CA 0.322 58.070 58.100 -0.587 0.000 1.355 246 Y CB 0.949 38.735 38.460 -1.123 0.000 1.193 246 Y HN 0.506 nan 8.280 nan 0.000 0.523 247 V N 2.682 122.495 119.914 -0.169 0.000 3.046 247 V HA 0.886 4.990 4.120 -0.027 0.000 0.316 247 V C -0.918 175.197 176.094 0.034 0.000 1.104 247 V CA -1.314 60.941 62.300 -0.074 0.000 1.006 247 V CB 2.121 33.937 31.823 -0.013 0.000 1.058 247 V HN 0.591 nan 8.190 nan 0.000 0.440 248 F N -0.298 119.618 119.950 -0.056 0.000 2.668 248 F HA 0.967 5.481 4.527 -0.022 0.000 0.309 248 F C -3.293 172.540 175.800 0.056 0.000 1.117 248 F CA -2.752 55.255 58.000 0.011 0.000 0.951 248 F CB 1.133 40.168 39.000 0.058 0.000 1.323 248 F HN 0.365 nan 8.300 nan 0.000 0.451 249 P HA 0.157 nan 4.420 nan 0.000 0.271 249 P C 0.236 177.585 177.300 0.081 0.000 1.220 249 P CA -0.179 62.961 63.100 0.066 0.000 0.768 249 P CB 0.877 32.655 31.700 0.131 0.000 0.848 250 c N 1.614 120.184 118.600 -0.049 0.000 2.422 250 c HA -0.106 4.448 4.570 -0.027 0.000 0.286 250 c C 2.810 176.988 174.090 0.147 0.000 1.412 250 c CA 1.546 57.870 56.329 -0.009 0.000 1.786 250 c CB -1.660 40.834 42.510 -0.028 0.000 1.835 250 c HN 0.649 nan 8.230 nan 0.000 0.533 251 S N 0.601 116.381 115.700 0.132 0.000 2.399 251 S HA 0.021 4.475 4.470 -0.027 0.000 0.231 251 S C 1.065 175.769 174.600 0.174 0.000 1.022 251 S CA 0.989 59.268 58.200 0.132 0.000 0.983 251 S CB -0.233 63.024 63.200 0.095 0.000 0.803 251 S HN 0.624 nan 8.310 nan 0.000 0.480 252 A N 0.784 123.758 122.820 0.256 0.000 2.386 252 A HA 0.498 4.802 4.320 -0.027 0.000 0.248 252 A C 0.248 177.942 177.584 0.183 0.000 1.082 252 A CA -0.058 52.109 52.037 0.217 0.000 0.789 252 A CB 0.153 19.315 19.000 0.269 0.000 1.025 252 A HN 0.375 nan 8.150 nan 0.000 0.490 253 T N 2.521 117.141 114.554 0.109 0.000 2.767 253 T HA 0.474 4.808 4.350 -0.027 0.000 0.288 253 T C -0.015 174.703 174.700 0.030 0.000 0.963 253 T CA 0.013 62.163 62.100 0.083 0.000 1.019 253 T CB 0.156 69.059 68.868 0.058 0.000 0.923 253 T HN 0.421 nan 8.240 nan 0.000 0.468 254 L N 5.696 126.932 121.223 0.022 0.000 2.357 254 L HA 0.437 4.761 4.340 -0.027 0.000 0.273 254 L C -1.678 175.178 176.870 -0.024 0.000 1.080 254 L CA -2.291 52.518 54.840 -0.052 0.000 0.803 254 L CB 0.892 42.926 42.059 -0.042 0.000 1.174 254 L HN 0.397 nan 8.230 nan 0.000 0.443 255 P HA 0.064 nan 4.420 nan 0.000 0.272 255 P C -0.544 176.819 177.300 0.106 0.000 1.223 255 P CA -0.461 62.622 63.100 -0.028 0.000 0.784 255 P CB 0.669 32.275 31.700 -0.156 0.000 0.923 256 S N 1.476 117.212 115.700 0.060 0.000 2.589 256 S HA 0.334 4.788 4.470 -0.027 0.000 0.265 256 S C -0.460 174.251 174.600 0.186 0.000 1.342 256 S CA -0.323 57.917 58.200 0.065 0.000 1.005 256 S CB -0.020 63.166 63.200 -0.023 0.000 0.909 256 S HN 0.428 nan 8.310 nan 0.000 0.555 257 F N 0.449 120.385 119.950 -0.024 0.000 2.518 257 F HA 0.502 5.014 4.527 -0.025 0.000 0.323 257 F C -0.390 175.440 175.800 0.050 0.000 1.129 257 F CA -0.319 57.681 58.000 -0.000 0.000 0.920 257 F CB 1.964 40.865 39.000 -0.164 0.000 1.160 257 F HN 0.668 nan 8.300 nan 0.000 0.440 258 T N 7.296 121.566 114.554 -0.473 0.000 2.794 258 T HA 0.525 4.859 4.350 -0.027 0.000 0.280 258 T C -0.952 173.585 174.700 -0.273 0.000 0.987 258 T CA -0.219 61.701 62.100 -0.300 0.000 0.993 258 T CB 0.548 69.296 68.868 -0.199 0.000 0.939 258 T HN 0.410 nan 8.240 nan 0.000 0.449 259 F N 0.103 120.039 119.950 -0.024 0.000 2.538 259 F HA 0.861 5.375 4.527 -0.022 0.000 0.325 259 F C 0.312 176.192 175.800 0.133 0.000 1.066 259 F CA -1.530 56.560 58.000 0.150 0.000 0.946 259 F CB 0.869 40.100 39.000 0.386 0.000 1.199 259 F HN 0.597 nan 8.300 nan 0.000 0.473 260 G N 1.226 110.282 108.800 0.427 0.000 2.372 260 G HA2 0.532 4.477 3.960 -0.027 0.000 0.283 260 G HA3 0.532 4.477 3.960 -0.027 0.000 0.283 260 G C -1.587 173.445 174.900 0.219 0.000 1.177 260 G CA -0.748 44.490 45.100 0.231 0.000 0.842 260 G HN 0.691 nan 8.290 nan 0.000 0.503 261 V N 2.981 122.884 119.914 -0.017 0.000 2.376 261 V HA 0.633 4.737 4.120 -0.027 0.000 0.287 261 V C 1.207 177.298 176.094 -0.005 0.000 1.015 261 V CA 0.417 62.706 62.300 -0.019 0.000 0.834 261 V CB 0.401 32.043 31.823 -0.301 0.000 1.001 261 V HN 1.465 nan 8.190 nan 0.000 0.428 262 G N 5.218 114.068 108.800 0.084 0.000 2.698 262 G HA2 -0.375 3.569 3.960 -0.027 0.000 0.337 262 G HA3 -0.375 3.569 3.960 -0.027 0.000 0.337 262 G C 1.210 176.100 174.900 -0.017 0.000 1.286 262 G CA 1.120 46.250 45.100 0.051 0.000 1.000 262 G HN 1.444 nan 8.290 nan 0.000 0.547 263 S N 0.507 116.174 115.700 -0.056 0.000 2.593 263 S HA 0.637 5.091 4.470 -0.027 0.000 0.217 263 S C 0.979 175.471 174.600 -0.179 0.000 0.966 263 S CA 1.094 59.223 58.200 -0.118 0.000 0.914 263 S CB 0.116 63.263 63.200 -0.088 0.000 0.776 263 S HN 1.869 nan 8.310 nan 0.000 0.523 264 A N 1.964 124.685 122.820 -0.166 0.000 2.269 264 A HA 0.809 5.113 4.320 -0.027 0.000 0.319 264 A C -0.005 177.416 177.584 -0.273 0.000 1.110 264 A CA -0.923 50.992 52.037 -0.202 0.000 0.847 264 A CB 0.767 19.663 19.000 -0.174 0.000 1.161 264 A HN 0.339 nan 8.150 nan 0.000 0.497 265 R N 0.867 121.188 120.500 -0.298 0.000 2.561 265 R HA 0.480 4.804 4.340 -0.027 0.000 0.297 265 R C -1.462 174.585 176.300 -0.421 0.000 0.969 265 R CA -0.564 55.321 56.100 -0.359 0.000 0.879 265 R CB 1.360 31.465 30.300 -0.325 0.000 1.178 265 R HN 0.559 nan 8.270 nan 0.000 0.445 266 I N 3.265 123.421 120.570 -0.690 0.000 2.354 266 I HA 0.303 4.457 4.170 -0.027 0.000 0.292 266 I C 0.104 175.871 176.117 -0.583 0.000 0.989 266 I CA -0.937 59.922 61.300 -0.736 0.000 1.188 266 I CB 1.882 39.166 38.000 -1.194 0.000 1.342 266 I HN 0.184 nan 8.210 nan 0.000 0.457 267 V N 7.408 127.134 119.914 -0.313 0.000 2.347 267 V HA 0.395 4.499 4.120 -0.027 0.000 0.280 267 V C 0.376 176.379 176.094 -0.151 0.000 1.021 267 V CA -0.577 61.605 62.300 -0.198 0.000 0.847 267 V CB 1.513 33.232 31.823 -0.174 0.000 0.990 267 V HN 0.417 nan 8.190 nan 0.000 0.444 268 I N 7.647 128.190 120.570 -0.045 0.000 2.337 268 I HA 0.288 4.442 4.170 -0.027 0.000 0.291 268 I C -2.177 173.780 176.117 -0.266 0.000 1.046 268 I CA -1.847 59.385 61.300 -0.115 0.000 1.324 268 I CB 1.202 39.276 38.000 0.123 0.000 1.409 268 I HN 0.382 nan 8.210 nan 0.000 0.494 269 P HA 0.016 nan 4.420 nan 0.000 0.268 269 P C 1.046 178.222 177.300 -0.207 0.000 1.205 269 P CA 0.011 62.845 63.100 -0.443 0.000 0.771 269 P CB 0.778 32.043 31.700 -0.724 0.000 0.858 270 G N 2.090 110.853 108.800 -0.063 0.000 2.450 270 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.220 270 G HA3 -0.260 3.684 3.960 -0.027 0.000 0.220 270 G C 1.013 175.974 174.900 0.101 0.000 1.130 270 G CA 0.576 45.697 45.100 0.034 0.000 0.760 270 G HN 0.392 nan 8.290 nan 0.000 0.557 271 D N -0.388 120.081 120.400 0.115 0.000 2.218 271 D HA -0.077 4.547 4.640 -0.027 0.000 0.204 271 D C 1.925 178.423 176.300 0.329 0.000 0.976 271 D CA 0.529 54.673 54.000 0.242 0.000 0.853 271 D CB -0.210 40.742 40.800 0.252 0.000 0.939 271 D HN 0.353 nan 8.370 nan 0.000 0.481 272 Y N 0.197 120.424 120.300 -0.121 0.000 2.421 272 Y HA 0.005 4.544 4.550 -0.017 0.000 0.292 272 Y C 2.184 178.182 175.900 0.164 0.000 1.136 272 Y CA 0.185 58.236 58.100 -0.081 0.000 1.255 272 Y CB -0.391 37.983 38.460 -0.145 0.000 0.991 272 Y HN 0.047 nan 8.280 nan 0.000 0.552 273 I N -0.935 119.815 120.570 0.300 0.000 3.783 273 I HA -0.044 4.110 4.170 -0.027 0.000 0.310 273 I C 0.412 176.772 176.117 0.404 0.000 1.274 273 I CA 0.220 61.658 61.300 0.231 0.000 1.294 273 I CB 0.108 38.106 38.000 -0.003 0.000 1.051 273 I HN -0.125 nan 8.210 nan 0.000 0.435 274 D N 0.973 121.647 120.400 0.457 0.000 2.416 274 D HA -0.065 4.559 4.640 -0.027 0.000 0.240 274 D C 0.905 177.536 176.300 0.553 0.000 1.250 274 D CA 0.155 54.538 54.000 0.637 0.000 0.967 274 D CB 0.258 41.424 40.800 0.609 0.000 1.059 274 D HN 0.029 nan 8.370 nan 0.000 0.512 275 F N 3.086 123.280 119.950 0.407 0.000 2.014 275 F HA 0.151 4.661 4.527 -0.029 0.000 0.295 275 F C 1.665 177.625 175.800 0.266 0.000 1.145 275 F CA 1.917 60.111 58.000 0.324 0.000 1.178 275 F CB -0.232 38.981 39.000 0.355 0.000 0.972 275 F HN 0.473 nan 8.300 nan 0.000 0.476 276 G N -2.191 106.749 108.800 0.233 0.000 2.325 276 G HA2 0.293 4.237 3.960 -0.027 0.000 0.295 276 G HA3 0.293 4.237 3.960 -0.027 0.000 0.295 276 G C -3.051 171.892 174.900 0.072 0.000 1.274 276 G CA -0.830 44.318 45.100 0.080 0.000 0.857 276 G HN -0.094 nan 8.290 nan 0.000 0.499 277 P HA 0.232 nan 4.420 nan 0.000 0.268 277 P C 1.468 178.776 177.300 0.014 0.000 1.205 277 P CA -0.305 62.787 63.100 -0.014 0.000 0.771 277 P CB 0.522 32.207 31.700 -0.025 0.000 0.858 278 I N -0.974 119.600 120.570 0.007 0.000 2.614 278 I HA -0.007 4.147 4.170 -0.027 0.000 0.258 278 I C 0.583 176.688 176.117 -0.019 0.000 1.189 278 I CA 1.083 62.387 61.300 0.007 0.000 1.462 278 I CB -0.093 37.912 38.000 0.007 0.000 1.092 278 I HN 0.190 nan 8.210 nan 0.000 0.442 279 S N -0.073 115.616 115.700 -0.019 0.000 2.537 279 S HA 0.351 4.805 4.470 -0.027 0.000 0.270 279 S C -0.220 174.366 174.600 -0.023 0.000 1.142 279 S CA -0.494 57.693 58.200 -0.023 0.000 0.870 279 S CB 1.732 64.918 63.200 -0.023 0.000 1.112 279 S HN 0.241 nan 8.310 nan 0.000 0.466 280 T N 2.866 117.405 114.554 -0.025 0.000 2.778 280 T HA 0.417 4.751 4.350 -0.027 0.000 0.282 280 T C 1.101 175.787 174.700 -0.023 0.000 0.983 280 T CA 1.564 63.647 62.100 -0.027 0.000 1.193 280 T CB -0.245 68.606 68.868 -0.029 0.000 0.938 280 T HN 1.576 nan 8.240 nan 0.000 0.523 281 G N 3.052 111.838 108.800 -0.023 0.000 2.173 281 G HA2 -0.155 3.789 3.960 -0.027 0.000 0.174 281 G HA3 -0.155 3.789 3.960 -0.027 0.000 0.174 281 G C 0.173 175.062 174.900 -0.018 0.000 1.025 281 G CA -0.320 44.769 45.100 -0.019 0.000 0.706 281 G HN 1.002 nan 8.290 nan 0.000 0.499 282 S N -1.799 113.860 115.700 -0.068 0.000 3.960 282 S HA -0.177 4.277 4.470 -0.027 0.000 0.852 282 S C 0.813 175.307 174.600 -0.177 0.000 1.254 282 S CA 0.828 58.957 58.200 -0.119 0.000 0.899 282 S CB -0.316 62.843 63.200 -0.068 0.000 1.369 282 S HN 1.389 nan 8.310 nan 0.000 0.298 283 c N 3.793 122.157 118.600 -0.393 0.000 2.562 283 c HA 0.768 5.322 4.570 -0.027 0.000 0.332 283 c C 0.053 173.959 174.090 -0.306 0.000 1.201 283 c CA -0.717 55.365 56.329 -0.412 0.000 1.803 283 c CB 1.088 43.148 42.510 -0.751 0.000 2.328 283 c HN 0.784 nan 8.230 nan 0.000 0.500 284 F N 1.407 121.284 119.950 -0.121 0.000 2.404 284 F HA 0.574 5.086 4.527 -0.025 0.000 0.339 284 F C 0.723 176.708 175.800 0.309 0.000 1.105 284 F CA -0.162 57.873 58.000 0.058 0.000 1.087 284 F CB 0.742 39.818 39.000 0.126 0.000 1.143 284 F HN 0.682 nan 8.300 nan 0.000 0.491 285 G N 2.536 111.106 108.800 -0.384 0.000 2.467 285 G HA2 0.388 4.332 3.960 -0.027 0.000 0.257 285 G HA3 0.388 4.332 3.960 -0.027 0.000 0.257 285 G C 0.726 175.547 174.900 -0.132 0.000 1.227 285 G CA -0.218 44.879 45.100 -0.004 0.000 0.835 285 G HN 1.038 nan 8.290 nan 0.000 0.556 286 G N 0.275 109.169 108.800 0.157 0.000 2.939 286 G HA2 0.215 4.159 3.960 -0.027 0.000 0.210 286 G HA3 0.215 4.159 3.960 -0.027 0.000 0.210 286 G C 0.511 175.285 174.900 -0.210 0.000 1.160 286 G CA -0.126 44.960 45.100 -0.023 0.000 0.770 286 G HN 0.536 nan 8.290 nan 0.000 0.543 287 I N 1.069 121.558 120.570 -0.136 0.000 2.362 287 I HA 0.402 4.556 4.170 -0.027 0.000 0.289 287 I C -0.794 175.280 176.117 -0.072 0.000 0.994 287 I CA -0.635 60.495 61.300 -0.283 0.000 1.158 287 I CB 1.772 39.423 38.000 -0.581 0.000 1.315 287 I HN -0.063 nan 8.210 nan 0.000 0.451 288 Q N 3.284 122.943 119.800 -0.236 0.000 2.495 288 Q HA 0.441 4.765 4.340 -0.027 0.000 0.287 288 Q C -0.534 175.527 176.000 0.102 0.000 1.078 288 Q CA -0.686 55.107 55.803 -0.016 0.000 0.793 288 Q CB 2.377 31.082 28.738 -0.055 0.000 1.459 288 Q HN 0.639 nan 8.270 nan 0.000 0.422 295 A N 1.976 124.807 122.820 0.018 0.000 1.948 295 A HA 0.274 4.578 4.320 -0.027 0.000 0.220 295 A C 2.116 179.698 177.584 -0.004 0.000 1.177 295 A CA 2.044 54.086 52.037 0.008 0.000 0.636 295 A CB -1.411 17.602 19.000 0.023 0.000 0.815 295 A HN 1.095 nan 8.150 nan 0.000 0.449 296 G N -1.007 107.788 108.800 -0.008 0.000 2.623 296 G HA2 0.114 4.058 3.960 -0.027 0.000 0.214 296 G HA3 0.114 4.058 3.960 -0.027 0.000 0.214 296 G C 1.369 176.243 174.900 -0.044 0.000 1.138 296 G CA 0.741 45.829 45.100 -0.020 0.000 0.794 296 G HN 0.473 nan 8.290 nan 0.000 0.535 297 I N 0.082 120.605 120.570 -0.078 0.000 2.584 297 I HA 0.165 4.319 4.170 -0.027 0.000 0.255 297 I C 2.219 178.304 176.117 -0.053 0.000 1.145 297 I CA 0.981 62.221 61.300 -0.100 0.000 1.462 297 I CB 0.231 38.113 38.000 -0.197 0.000 1.102 297 I HN 0.290 nan 8.210 nan 0.000 0.433 298 G N 1.585 110.361 108.800 -0.040 0.000 2.175 298 G HA2 -0.265 3.679 3.960 -0.027 0.000 0.244 298 G HA3 -0.265 3.679 3.960 -0.027 0.000 0.244 298 G C -0.019 174.873 174.900 -0.014 0.000 0.982 298 G CA 0.189 45.281 45.100 -0.014 0.000 0.641 298 G HN 0.311 nan 8.290 nan 0.000 0.527 299 I N 0.128 120.673 120.570 -0.042 0.000 2.775 299 I HA 0.478 4.632 4.170 -0.027 0.000 0.295 299 I C -0.818 175.247 176.117 -0.086 0.000 1.287 299 I CA -0.975 60.296 61.300 -0.048 0.000 1.029 299 I CB 1.565 39.541 38.000 -0.040 0.000 1.282 299 I HN 0.132 nan 8.210 nan 0.000 0.426 300 N N 6.722 125.362 118.700 -0.099 0.000 2.514 300 N HA 0.578 5.302 4.740 -0.027 0.000 0.277 300 N C -1.223 174.186 175.510 -0.168 0.000 1.126 300 N CA -0.119 52.830 53.050 -0.169 0.000 0.978 300 N CB 0.913 39.251 38.487 -0.249 0.000 1.106 300 N HN 0.346 nan 8.380 nan 0.000 0.461 301 I N 2.582 123.048 120.570 -0.174 0.000 2.448 301 I HA 0.216 4.370 4.170 -0.027 0.000 0.281 301 I C -0.851 175.205 176.117 -0.102 0.000 1.027 301 I CA -0.596 60.678 61.300 -0.043 0.000 1.111 301 I CB 0.847 38.880 38.000 0.055 0.000 1.236 301 I HN 0.400 nan 8.210 nan 0.000 0.452 302 F N 5.090 125.105 119.950 0.109 0.000 2.600 302 F HA 0.323 4.833 4.527 -0.029 0.000 0.345 302 F C 1.305 177.187 175.800 0.136 0.000 1.271 302 F CA 0.017 58.076 58.000 0.098 0.000 1.138 302 F CB 0.135 39.261 39.000 0.210 0.000 1.449 302 F HN 0.470 nan 8.300 nan 0.000 0.645 303 G N 1.355 110.273 108.800 0.198 0.000 2.606 303 G HA2 0.087 4.031 3.960 -0.027 0.000 0.262 303 G HA3 0.087 4.031 3.960 -0.027 0.000 0.262 303 G C 0.563 175.581 174.900 0.196 0.000 1.394 303 G CA -0.448 44.771 45.100 0.199 0.000 1.044 303 G HN 0.332 nan 8.290 nan 0.000 0.553 304 D N -0.867 119.656 120.400 0.205 0.000 2.144 304 D HA -0.124 4.500 4.640 -0.027 0.000 0.199 304 D C 2.742 179.184 176.300 0.236 0.000 0.984 304 D CA 0.729 54.871 54.000 0.237 0.000 0.834 304 D CB -0.333 40.688 40.800 0.367 0.000 0.955 304 D HN 0.060 nan 8.370 nan 0.000 0.465 305 V N 1.507 121.545 119.914 0.208 0.000 2.324 305 V HA -0.287 3.817 4.120 -0.027 0.000 0.250 305 V C 2.506 178.751 176.094 0.251 0.000 1.060 305 V CA 2.017 64.446 62.300 0.215 0.000 1.042 305 V CB -0.808 31.088 31.823 0.121 0.000 0.650 305 V HN 0.214 nan 8.190 nan 0.000 0.450 306 A N -0.306 122.647 122.820 0.221 0.000 1.874 306 A HA -0.006 4.298 4.320 -0.027 0.000 0.214 306 A C 2.159 179.956 177.584 0.356 0.000 1.189 306 A CA 1.315 53.535 52.037 0.305 0.000 0.615 306 A CB -0.442 18.692 19.000 0.224 0.000 0.830 306 A HN 0.486 nan 8.150 nan 0.000 0.443 307 L N 0.219 121.608 121.223 0.278 0.000 2.131 307 L HA -0.187 4.137 4.340 -0.027 0.000 0.210 307 L C 2.455 179.423 176.870 0.164 0.000 1.092 307 L CA 1.804 56.775 54.840 0.218 0.000 0.759 307 L CB -0.499 41.641 42.059 0.136 0.000 0.903 307 L HN 0.580 nan 8.230 nan 0.000 0.435 308 K N 0.653 121.159 120.400 0.178 0.000 2.432 308 K HA 0.041 4.345 4.320 -0.027 0.000 0.196 308 K C 1.719 178.492 176.600 0.287 0.000 1.038 308 K CA 0.931 57.305 56.287 0.144 0.000 0.986 308 K CB -0.066 32.503 32.500 0.115 0.000 0.782 308 K HN 0.165 nan 8.250 nan 0.000 0.485 309 A N 0.954 124.008 122.820 0.391 0.000 2.238 309 A HA 0.367 4.671 4.320 -0.027 0.000 0.208 309 A C 0.852 178.565 177.584 0.215 0.000 1.177 309 A CA 0.414 52.663 52.037 0.353 0.000 0.804 309 A CB -0.130 19.007 19.000 0.229 0.000 0.823 309 A HN 0.490 nan 8.150 nan 0.000 0.482 310 A N -1.416 121.532 122.820 0.213 0.000 2.485 310 A HA 0.677 4.981 4.320 -0.027 0.000 0.292 310 A C -1.049 176.604 177.584 0.114 0.000 1.147 310 A CA -0.604 51.535 52.037 0.169 0.000 0.750 310 A CB 0.629 19.789 19.000 0.267 0.000 1.331 310 A HN 0.493 nan 8.150 nan 0.000 0.419 311 F N 1.554 121.450 119.950 -0.090 0.000 2.405 311 F HA 0.584 5.094 4.527 -0.028 0.000 0.355 311 F C -0.609 174.972 175.800 -0.364 0.000 1.121 311 F CA -0.334 57.553 58.000 -0.190 0.000 1.112 311 F CB 1.207 40.115 39.000 -0.154 0.000 1.126 311 F HN 0.272 nan 8.300 nan 0.000 0.481 312 V N 7.004 126.357 119.914 -0.936 0.000 2.448 312 V HA 0.400 4.504 4.120 -0.027 0.000 0.295 312 V C -0.652 174.765 176.094 -1.128 0.000 1.025 312 V CA -0.937 60.745 62.300 -1.030 0.000 0.859 312 V CB 1.429 32.714 31.823 -0.898 0.000 0.988 312 V HN 0.541 nan 8.190 nan 0.000 0.431 313 V N 5.303 124.552 119.914 -1.107 0.000 2.350 313 V HA 0.431 4.535 4.120 -0.027 0.000 0.276 313 V C -0.540 174.918 176.094 -1.059 0.000 1.028 313 V CA -0.334 61.448 62.300 -0.863 0.000 0.860 313 V CB 0.968 32.504 31.823 -0.479 0.000 0.990 313 V HN 0.677 nan 8.190 nan 0.000 0.453 314 F N 3.684 122.936 119.950 -1.163 0.000 2.368 314 F HA 0.354 4.866 4.527 -0.026 0.000 0.362 314 F C 0.656 176.123 175.800 -0.554 0.000 1.137 314 F CA -0.550 56.611 58.000 -1.398 0.000 1.161 314 F CB 0.410 37.829 39.000 -2.635 0.000 1.265 314 F HN 0.492 nan 8.300 nan 0.000 0.530 315 N N 2.043 120.802 118.700 0.100 0.000 2.437 315 N HA 0.303 5.027 4.740 -0.027 0.000 0.243 315 N C 0.636 176.478 175.510 0.553 0.000 1.041 315 N CA -0.194 53.030 53.050 0.290 0.000 0.940 315 N CB 1.183 39.776 38.487 0.175 0.000 1.133 315 N HN 0.642 nan 8.380 nan 0.000 0.506 316 G N 2.085 111.272 108.800 0.645 0.000 3.523 316 G HA2 0.380 4.324 3.960 -0.027 0.000 0.270 316 G HA3 0.380 4.324 3.960 -0.027 0.000 0.270 316 G C 0.524 175.605 174.900 0.302 0.000 1.134 316 G CA 0.023 45.519 45.100 0.659 0.000 0.825 316 G HN 0.807 nan 8.290 nan 0.000 0.534 317 A N -0.060 122.899 122.820 0.232 0.000 2.552 317 A HA 0.289 4.593 4.320 -0.027 0.000 0.241 317 A C 1.533 179.179 177.584 0.104 0.000 1.103 317 A CA 0.695 52.807 52.037 0.125 0.000 0.789 317 A CB -0.024 19.029 19.000 0.089 0.000 1.050 317 A HN 0.215 nan 8.150 nan 0.000 0.515 318 T N 2.227 116.815 114.554 0.056 0.000 3.865 318 T HA 0.263 4.597 4.350 -0.027 0.000 0.259 318 T C -2.086 172.630 174.700 0.027 0.000 1.143 318 T CA 0.750 62.870 62.100 0.034 0.000 0.975 318 T CB -1.419 67.457 68.868 0.014 0.000 1.058 318 T HN 0.618 nan 8.240 nan 0.000 0.599 319 P HA 0.521 nan 4.420 nan 0.000 0.367 319 P C -1.136 176.293 177.300 0.216 0.000 1.378 319 P CA -0.658 62.566 63.100 0.207 0.000 1.419 319 P CB 2.169 34.003 31.700 0.224 0.000 2.663 320 T N -1.463 113.272 114.554 0.302 0.000 2.887 320 T HA 0.761 5.095 4.350 -0.027 0.000 0.292 320 T C -1.229 173.678 174.700 0.344 0.000 1.087 320 T CA -0.832 61.443 62.100 0.292 0.000 1.009 320 T CB 1.145 70.134 68.868 0.201 0.000 1.203 320 T HN 0.253 nan 8.240 nan 0.000 0.518 321 L N 1.184 122.507 121.223 0.168 0.000 2.333 321 L HA 0.783 5.107 4.340 -0.027 0.000 0.280 321 L C 0.240 176.915 176.870 -0.324 0.000 1.004 321 L CA -0.272 54.415 54.840 -0.254 0.000 0.820 321 L CB 1.235 43.085 42.059 -0.348 0.000 1.247 321 L HN 1.129 nan 8.230 nan 0.000 0.416 322 G N 3.464 111.896 108.800 -0.613 0.000 2.379 322 G HA2 0.582 4.526 3.960 -0.027 0.000 0.327 322 G HA3 0.582 4.526 3.960 -0.027 0.000 0.327 322 G C -1.459 172.908 174.900 -0.889 0.000 1.145 322 G CA -0.226 44.355 45.100 -0.865 0.000 0.905 322 G HN 0.333 nan 8.290 nan 0.000 0.466 323 F N 0.983 120.566 119.950 -0.612 0.000 2.493 323 F HA 0.686 5.198 4.527 -0.026 0.000 0.329 323 F C 0.474 176.036 175.800 -0.397 0.000 1.126 323 F CA -0.572 57.153 58.000 -0.459 0.000 0.937 323 F CB 2.619 41.389 39.000 -0.384 0.000 1.146 323 F HN 0.666 nan 8.300 nan 0.000 0.442 324 A N 1.764 124.491 122.820 -0.156 0.000 2.413 324 A HA 0.765 5.069 4.320 -0.027 0.000 0.307 324 A C -0.480 177.092 177.584 -0.020 0.000 1.087 324 A CA -0.734 51.207 52.037 -0.160 0.000 0.750 324 A CB 1.028 19.752 19.000 -0.461 0.000 1.296 324 A HN 0.623 nan 8.150 nan 0.000 0.423 325 S N 0.678 116.368 115.700 -0.017 0.000 2.576 325 S HA 0.380 4.834 4.470 -0.027 0.000 0.272 325 S C 0.289 174.939 174.600 0.084 0.000 1.352 325 S CA 0.106 58.316 58.200 0.015 0.000 1.021 325 S CB 0.284 63.468 63.200 -0.028 0.000 0.887 325 S HN 0.774 nan 8.310 nan 0.000 0.542 326 K N 0.000 120.446 120.400 0.077 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.339 56.287 0.086 0.000 0.838 326 K CB 0.000 32.581 32.500 0.135 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543