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 2blf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTVTLPFAN GERPLVMYPG KRPLIGLTAR PPQLETPFSV FDEGLITPND DATA SEQUENCE AFFVRYHLAG IPLEIDPDAF RLEIKGKVGT PLSLSLQDLK NDFPASEVVA DATA SEQUENCE VNQCSGNSRG FVEPRVGGGQ LANGAMGNAR WRGVPLKAVL EKAGVQAGAK DATA SEQUENCE QVTFGGLDGP VIPETPDFVK ALSIDHATDG EVMLAYSMNG ADLPWLNGYP DATA SEQUENCE LRLVVPGYYG TYWVKHLNEI TVIDKEFDGF WMKTAYRIPD NACACTEPGK DATA SEQUENCE APTATIPINR FDVRSFITNV ENGASVKAGE VPLRGIAFDG GYGITQVSVS DATA SEQUENCE ADAGKSWTNA TLDPGLGKYS FRGWKAVLPL TKGDHVLMCR ATNARGETQP DATA SEQUENCE MQATWNPAGY MRNVVEATRV IAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N -0.029 120.375 120.400 0.007 0.000 2.583 2 D HA 0.296 4.936 4.640 0.000 0.000 0.282 2 D C 0.086 176.394 176.300 0.014 0.000 1.485 2 D CA 1.081 55.088 54.000 0.011 0.000 0.834 2 D CB -0.378 40.427 40.800 0.009 0.000 1.258 2 D HN 0.799 nan 8.370 nan 0.000 0.470 3 T N -1.701 112.858 114.554 0.010 0.000 2.896 3 T HA 0.753 5.103 4.350 0.000 0.000 0.297 3 T C -0.271 174.430 174.700 0.003 0.000 1.108 3 T CA -0.558 61.547 62.100 0.008 0.000 1.004 3 T CB 2.214 71.085 68.868 0.004 0.000 1.159 3 T HN 0.403 nan 8.240 nan 0.000 0.499 4 V N -1.565 118.347 119.914 -0.003 0.000 3.141 4 V HA 0.935 5.055 4.120 0.000 0.000 0.312 4 V C -0.663 175.407 176.094 -0.040 0.000 1.157 4 V CA -0.916 61.375 62.300 -0.015 0.000 1.041 4 V CB 1.754 33.572 31.823 -0.007 0.000 1.071 4 V HN 1.093 nan 8.190 nan 0.000 0.441 5 T N 3.206 117.723 114.554 -0.061 0.000 2.809 5 T HA 0.634 4.984 4.350 0.000 0.000 0.284 5 T C -0.334 174.262 174.700 -0.175 0.000 0.992 5 T CA -0.295 61.739 62.100 -0.110 0.000 0.957 5 T CB 0.975 69.793 68.868 -0.085 0.000 0.942 5 T HN 0.665 nan 8.240 nan 0.000 0.439 6 L N 4.726 125.755 121.223 -0.324 0.000 2.436 6 L HA 0.351 4.691 4.340 0.000 0.000 0.265 6 L C -1.513 174.977 176.870 -0.634 0.000 1.168 6 L CA -2.121 52.407 54.840 -0.519 0.000 0.815 6 L CB 0.486 42.044 42.059 -0.834 0.000 1.109 6 L HN 0.387 nan 8.230 nan 0.000 0.462 7 P HA 0.136 nan 4.420 nan 0.000 0.220 7 P C -1.151 176.123 177.300 -0.043 0.000 1.778 7 P CA 0.155 63.181 63.100 -0.124 0.000 0.912 7 P CB -0.636 31.143 31.700 0.130 0.000 1.861 8 F N -2.450 117.460 119.950 -0.068 0.000 2.745 8 F HA 0.771 5.299 4.527 0.000 0.000 0.316 8 F C -0.680 175.086 175.800 -0.056 0.000 1.155 8 F CA -2.556 55.394 58.000 -0.082 0.000 0.937 8 F CB 0.260 39.114 39.000 -0.243 0.000 1.361 8 F HN -0.106 nan 8.300 nan 0.000 0.472 9 A N 1.554 124.542 122.820 0.280 0.000 2.498 9 A HA 0.361 4.681 4.320 0.000 0.000 0.239 9 A C 0.623 178.322 177.584 0.191 0.000 1.068 9 A CA 0.425 52.559 52.037 0.161 0.000 0.766 9 A CB -0.569 18.498 19.000 0.113 0.000 1.003 9 A HN 1.385 nan 8.150 nan 0.000 0.497 10 N N 0.246 119.004 118.700 0.097 0.000 2.714 10 N HA -0.154 4.586 4.740 0.000 0.000 0.253 10 N C 0.708 176.268 175.510 0.083 0.000 1.024 10 N CA 1.450 54.549 53.050 0.082 0.000 0.726 10 N CB -1.175 37.366 38.487 0.090 0.000 0.908 10 N HN 1.013 nan 8.380 nan 0.000 0.542 11 G N -0.537 108.239 108.800 -0.040 0.000 3.042 11 G HA2 -0.016 3.944 3.960 0.000 0.000 0.212 11 G HA3 -0.016 3.944 3.960 0.000 0.000 0.212 11 G C 0.288 175.092 174.900 -0.159 0.000 1.166 11 G CA -0.036 44.918 45.100 -0.243 0.000 0.767 11 G HN 0.582 nan 8.290 nan 0.000 0.546 12 E N 1.074 121.235 120.200 -0.065 0.000 2.384 12 E HA 0.234 4.584 4.350 0.000 0.000 0.266 12 E C -0.197 176.394 176.600 -0.014 0.000 1.012 12 E CA 0.026 56.403 56.400 -0.039 0.000 0.901 12 E CB 0.381 30.072 29.700 -0.015 0.000 0.967 12 E HN 0.006 nan 8.360 nan 0.000 0.435 13 R N 4.316 124.810 120.500 -0.010 0.000 2.698 13 R HA 0.395 4.735 4.340 0.000 0.000 0.275 13 R C -2.598 173.716 176.300 0.023 0.000 1.001 13 R CA -2.130 53.980 56.100 0.016 0.000 0.896 13 R CB 1.522 31.834 30.300 0.020 0.000 1.218 13 R HN 0.500 nan 8.270 nan 0.000 0.462 14 P HA 0.228 nan 4.420 nan 0.000 0.275 14 P C -0.346 176.985 177.300 0.052 0.000 1.227 14 P CA -0.348 62.777 63.100 0.042 0.000 0.781 14 P CB 0.908 32.638 31.700 0.051 0.000 0.906 15 L N 3.168 124.418 121.223 0.045 0.000 2.290 15 L HA 0.348 4.688 4.340 0.000 0.000 0.284 15 L C 0.613 177.524 176.870 0.068 0.000 1.078 15 L CA -0.641 54.232 54.840 0.054 0.000 0.815 15 L CB 1.096 43.177 42.059 0.038 0.000 1.162 15 L HN 0.240 nan 8.230 nan 0.000 0.435 16 V N 1.733 121.713 119.914 0.109 0.000 2.823 16 V HA 0.613 4.733 4.120 0.000 0.000 0.312 16 V C -0.349 175.855 176.094 0.184 0.000 1.072 16 V CA -0.805 61.581 62.300 0.144 0.000 0.937 16 V CB 2.369 34.339 31.823 0.245 0.000 1.013 16 V HN 0.636 nan 8.190 nan 0.000 0.430 17 M N 3.791 123.449 119.600 0.097 0.000 2.125 17 M HA 0.562 5.042 4.480 0.000 0.000 0.321 17 M C -1.576 174.720 176.300 -0.007 0.000 0.983 17 M CA -0.217 55.135 55.300 0.086 0.000 0.934 17 M CB 1.353 33.961 32.600 0.013 0.000 1.542 17 M HN 0.902 nan 8.290 nan 0.000 0.424 18 Y N 3.263 123.574 120.300 0.018 0.000 2.487 18 Y HA 0.459 5.009 4.550 0.000 0.000 0.337 18 Y C -1.807 174.097 175.900 0.007 0.000 1.076 18 Y CA -2.013 56.097 58.100 0.016 0.000 1.115 18 Y CB 1.266 39.752 38.460 0.044 0.000 1.235 18 Y HN 0.498 nan 8.280 nan 0.000 0.468 19 P HA 0.056 nan 4.420 nan 0.000 0.262 19 P C 0.546 177.897 177.300 0.084 0.000 1.182 19 P CA 1.494 64.622 63.100 0.046 0.000 0.761 19 P CB 0.423 32.113 31.700 -0.017 0.000 0.795 20 G N 1.281 110.115 108.800 0.056 0.000 2.184 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 20 G C 0.090 175.032 174.900 0.070 0.000 0.975 20 G CA 0.044 45.179 45.100 0.058 0.000 0.642 20 G HN 0.515 nan 8.290 nan 0.000 0.536 21 K N 0.303 120.758 120.400 0.091 0.000 2.318 21 K HA 0.496 4.816 4.320 0.000 0.000 0.249 21 K C 0.815 177.460 176.600 0.074 0.000 0.942 21 K CA -0.795 55.547 56.287 0.091 0.000 0.808 21 K CB 1.934 34.513 32.500 0.130 0.000 1.189 21 K HN 0.623 nan 8.250 nan 0.000 0.428 22 R N 0.648 121.179 120.500 0.052 0.000 2.738 22 R HA 0.323 4.663 4.340 0.000 0.000 0.275 22 R C -2.220 174.114 176.300 0.056 0.000 1.121 22 R CA -1.315 54.808 56.100 0.038 0.000 1.207 22 R CB -0.747 29.560 30.300 0.012 0.000 1.141 22 R HN 0.140 nan 8.270 nan 0.000 0.571 23 P HA 0.023 nan 4.420 nan 0.000 0.263 23 P C -0.887 176.446 177.300 0.056 0.000 1.195 23 P CA 0.461 63.596 63.100 0.058 0.000 0.762 23 P CB 0.454 32.176 31.700 0.036 0.000 0.799 24 L N 3.014 124.287 121.223 0.083 0.000 2.279 24 L HA 0.529 4.869 4.340 0.000 0.000 0.262 24 L C 0.343 177.260 176.870 0.079 0.000 1.019 24 L CA -1.303 53.579 54.840 0.069 0.000 0.823 24 L CB 1.338 43.435 42.059 0.065 0.000 1.358 24 L HN 0.161 nan 8.230 nan 0.000 0.432 25 I N 1.096 121.709 120.570 0.071 0.000 2.379 25 I HA 0.181 4.351 4.170 0.000 0.000 0.290 25 I C 0.727 176.894 176.117 0.084 0.000 1.063 25 I CA 0.039 61.382 61.300 0.072 0.000 1.351 25 I CB 0.832 38.873 38.000 0.068 0.000 1.410 25 I HN 0.564 nan 8.210 nan 0.000 0.505 26 G N 5.916 114.773 108.800 0.094 0.000 2.351 26 G HA2 0.311 4.271 3.960 0.000 0.000 0.287 26 G HA3 0.311 4.271 3.960 0.000 0.000 0.287 26 G C 0.317 175.273 174.900 0.093 0.000 1.159 26 G CA -0.350 44.816 45.100 0.110 0.000 0.929 26 G HN 0.586 nan 8.290 nan 0.000 0.435 27 L N 2.808 124.085 121.223 0.091 0.000 2.185 27 L HA 0.363 4.703 4.340 0.000 0.000 0.198 27 L C 1.590 178.512 176.870 0.087 0.000 1.079 27 L CA 1.766 56.659 54.840 0.088 0.000 0.780 27 L CB -0.029 42.084 42.059 0.090 0.000 0.955 27 L HN 0.614 nan 8.230 nan 0.000 0.462 28 T N -4.529 110.079 114.554 0.090 0.000 2.906 28 T HA 0.699 5.050 4.350 0.000 0.000 0.295 28 T C 0.271 175.040 174.700 0.115 0.000 1.075 28 T CA -0.280 61.876 62.100 0.093 0.000 1.005 28 T CB 1.702 70.621 68.868 0.084 0.000 1.136 28 T HN 0.127 nan 8.240 nan 0.000 0.498 29 A N 1.041 123.932 122.820 0.119 0.000 1.993 29 A HA 0.448 4.768 4.320 0.000 0.000 0.207 29 A C 1.266 178.925 177.584 0.126 0.000 1.224 29 A CA 0.035 52.165 52.037 0.155 0.000 0.749 29 A CB 0.002 19.077 19.000 0.125 0.000 0.884 29 A HN 0.804 nan 8.150 nan 0.000 0.467 30 R N 1.200 121.753 120.500 0.088 0.000 2.472 30 R HA 0.359 4.699 4.340 0.000 0.000 0.294 30 R C -2.930 173.407 176.300 0.062 0.000 1.243 30 R CA -1.600 54.538 56.100 0.063 0.000 1.023 30 R CB 1.327 31.658 30.300 0.051 0.000 1.157 30 R HN 0.242 nan 8.270 nan 0.000 0.530 31 P HA 0.319 nan 4.420 nan 0.000 0.276 31 P C -2.770 174.582 177.300 0.086 0.000 1.261 31 P CA -1.822 61.297 63.100 0.031 0.000 0.800 31 P CB 0.398 32.098 31.700 0.000 0.000 1.066 32 P HA 0.168 nan 4.420 nan 0.000 0.267 32 P C -0.670 176.711 177.300 0.135 0.000 1.209 32 P CA 0.542 63.711 63.100 0.115 0.000 0.763 32 P CB 0.224 31.961 31.700 0.061 0.000 0.816 33 Q N 2.763 122.607 119.800 0.074 0.000 2.303 33 Q HA 0.493 4.833 4.340 0.000 0.000 0.267 33 Q C -1.015 175.018 176.000 0.054 0.000 1.011 33 Q CA -0.428 55.416 55.803 0.069 0.000 0.740 33 Q CB 1.584 30.367 28.738 0.074 0.000 1.250 33 Q HN 0.395 nan 8.270 nan 0.000 0.458 34 L N 1.661 122.913 121.223 0.048 0.000 2.381 34 L HA 0.559 4.899 4.340 0.000 0.000 0.274 34 L C -0.359 176.593 176.870 0.136 0.000 0.988 34 L CA -0.651 54.214 54.840 0.042 0.000 0.824 34 L CB 2.186 44.201 42.059 -0.073 0.000 1.263 34 L HN 0.551 nan 8.230 nan 0.000 0.410 35 E N 1.359 121.634 120.200 0.124 0.000 2.202 35 E HA 0.418 4.768 4.350 0.000 0.000 0.272 35 E C -1.035 175.633 176.600 0.114 0.000 0.951 35 E CA -0.606 55.877 56.400 0.139 0.000 0.813 35 E CB 1.859 31.628 29.700 0.114 0.000 1.151 35 E HN 0.491 nan 8.360 nan 0.000 0.398 36 T N 5.065 119.689 114.554 0.117 0.000 2.780 36 T HA 0.258 4.608 4.350 0.000 0.000 0.294 36 T C -2.424 172.309 174.700 0.054 0.000 0.949 36 T CA -1.228 60.891 62.100 0.032 0.000 1.074 36 T CB 1.043 69.871 68.868 -0.068 0.000 0.910 36 T HN 0.352 nan 8.240 nan 0.000 0.501 37 P HA 0.045 nan 4.420 nan 0.000 0.265 37 P C 0.415 177.751 177.300 0.060 0.000 1.193 37 P CA -0.255 62.873 63.100 0.047 0.000 0.765 37 P CB 0.296 31.994 31.700 -0.003 0.000 0.823 38 F N 3.484 123.476 119.950 0.071 0.000 2.202 38 F HA -0.239 4.288 4.527 0.000 0.000 0.301 38 F C 2.157 178.008 175.800 0.086 0.000 1.082 38 F CA 2.187 60.295 58.000 0.180 0.000 1.313 38 F CB -0.579 38.494 39.000 0.122 0.000 1.024 38 F HN 0.300 nan 8.300 nan 0.000 0.495 39 S N -0.794 114.902 115.700 -0.005 0.000 2.420 39 S HA -0.199 4.271 4.470 0.000 0.000 0.237 39 S C 2.069 176.513 174.600 -0.259 0.000 1.023 39 S CA 1.344 59.479 58.200 -0.108 0.000 0.991 39 S CB -1.408 61.770 63.200 -0.036 0.000 0.792 39 S HN 0.211 nan 8.310 nan 0.000 0.488 40 V N 0.912 120.595 119.914 -0.385 0.000 2.469 40 V HA -0.129 3.991 4.120 0.000 0.000 0.251 40 V C 2.061 177.816 176.094 -0.566 0.000 1.064 40 V CA 1.691 63.689 62.300 -0.503 0.000 1.066 40 V CB -1.123 30.309 31.823 -0.651 0.000 0.667 40 V HN 0.499 nan 8.190 nan 0.000 0.461 41 F N 0.136 119.849 119.950 -0.395 0.000 2.604 41 F HA -0.034 4.493 4.527 0.000 0.000 0.298 41 F C 1.895 177.466 175.800 -0.381 0.000 1.131 41 F CA 1.264 59.002 58.000 -0.437 0.000 1.457 41 F CB -0.455 38.109 39.000 -0.726 0.000 1.095 41 F HN 0.228 nan 8.300 nan 0.000 0.574 42 D N -0.100 120.158 120.400 -0.237 0.000 2.339 42 D HA -0.019 4.621 4.640 0.000 0.000 0.217 42 D C 1.189 177.412 176.300 -0.128 0.000 1.050 42 D CA 0.463 54.357 54.000 -0.176 0.000 0.856 42 D CB -0.089 40.617 40.800 -0.156 0.000 0.922 42 D HN 0.283 nan 8.370 nan 0.000 0.518 43 E N -0.519 119.603 120.200 -0.130 0.000 2.463 43 E HA 0.387 4.738 4.350 0.000 0.000 0.193 43 E C 0.440 177.002 176.600 -0.064 0.000 1.041 43 E CA -0.204 56.138 56.400 -0.097 0.000 0.879 43 E CB 0.939 30.571 29.700 -0.114 0.000 0.997 43 E HN 0.190 nan 8.360 nan 0.000 0.478 44 G N 0.448 109.222 108.800 -0.045 0.000 2.317 44 G HA2 -0.100 3.860 3.960 0.000 0.000 0.445 44 G HA3 -0.100 3.860 3.960 0.000 0.000 0.445 44 G C -0.361 174.572 174.900 0.055 0.000 1.486 44 G CA -0.934 44.163 45.100 -0.006 0.000 0.991 44 G HN 0.027 nan 8.290 nan 0.000 0.660 45 L N 0.432 121.705 121.223 0.084 0.000 2.291 45 L HA 0.417 4.757 4.340 0.000 0.000 0.214 45 L C 1.292 178.289 176.870 0.213 0.000 1.120 45 L CA 1.073 56.025 54.840 0.187 0.000 0.799 45 L CB -0.271 41.877 42.059 0.150 0.000 0.925 45 L HN 0.509 nan 8.230 nan 0.000 0.446 46 I N -0.166 120.463 120.570 0.098 0.000 2.336 46 I HA 0.131 4.301 4.170 0.000 0.000 0.292 46 I C 0.023 176.168 176.117 0.046 0.000 0.991 46 I CA -0.460 60.867 61.300 0.044 0.000 1.227 46 I CB 1.279 39.274 38.000 -0.010 0.000 1.366 46 I HN -0.123 nan 8.210 nan 0.000 0.466 47 T N 7.869 122.463 114.554 0.067 0.000 2.799 47 T HA 0.176 4.527 4.350 0.000 0.000 0.296 47 T C -2.297 172.451 174.700 0.080 0.000 0.947 47 T CA -0.949 61.183 62.100 0.054 0.000 1.141 47 T CB 0.232 69.117 68.868 0.029 0.000 0.891 47 T HN 0.303 nan 8.240 nan 0.000 0.533 48 P HA 0.164 nan 4.420 nan 0.000 0.269 48 P C 0.742 178.082 177.300 0.066 0.000 1.209 48 P CA -0.391 62.717 63.100 0.014 0.000 0.776 48 P CB 0.543 32.233 31.700 -0.017 0.000 0.876 49 N N 1.904 120.614 118.700 0.016 0.000 2.137 49 N HA -0.191 4.549 4.740 0.000 0.000 0.190 49 N C 1.089 176.636 175.510 0.061 0.000 1.017 49 N CA 1.634 54.691 53.050 0.011 0.000 0.859 49 N CB -0.704 37.756 38.487 -0.045 0.000 1.002 49 N HN 0.590 nan 8.380 nan 0.000 0.428 50 D N -0.587 119.837 120.400 0.039 0.000 2.348 50 D HA 0.032 4.672 4.640 0.000 0.000 0.216 50 D C 1.067 177.395 176.300 0.046 0.000 0.970 50 D CA 0.670 54.696 54.000 0.042 0.000 0.889 50 D CB -0.176 40.638 40.800 0.023 0.000 0.912 50 D HN 0.211 nan 8.370 nan 0.000 0.524 51 A N -0.808 122.039 122.820 0.044 0.000 2.343 51 A HA 0.237 4.557 4.320 0.000 0.000 0.223 51 A C 0.409 178.024 177.584 0.051 0.000 1.214 51 A CA -0.604 51.437 52.037 0.007 0.000 0.900 51 A CB -0.461 18.488 19.000 -0.084 0.000 0.942 51 A HN 0.184 nan 8.150 nan 0.000 0.507 52 F N 1.706 121.646 119.950 -0.017 0.000 2.495 52 F HA 0.398 4.925 4.527 0.000 0.000 0.365 52 F C 0.553 176.367 175.800 0.024 0.000 1.090 52 F CA -0.866 57.145 58.000 0.018 0.000 1.235 52 F CB 0.396 39.370 39.000 -0.044 0.000 1.119 52 F HN 0.358 nan 8.300 nan 0.000 0.562 53 F N 4.689 124.614 119.950 -0.040 0.000 2.535 53 F HA 0.519 5.046 4.527 0.000 0.000 0.332 53 F C -1.162 174.703 175.800 0.109 0.000 1.208 53 F CA -0.885 57.124 58.000 0.015 0.000 1.330 53 F CB 0.030 38.999 39.000 -0.051 0.000 1.167 53 F HN 0.094 nan 8.300 nan 0.000 0.597 54 V N 3.395 123.279 119.914 -0.050 0.000 2.638 54 V HA 0.541 4.661 4.120 0.000 0.000 0.306 54 V C -0.574 175.467 176.094 -0.089 0.000 1.052 54 V CA -0.869 61.308 62.300 -0.205 0.000 0.885 54 V CB 1.629 33.389 31.823 -0.106 0.000 0.999 54 V HN 0.884 nan 8.190 nan 0.000 0.424 55 R N 3.206 123.549 120.500 -0.263 0.000 2.533 55 R HA 0.585 4.925 4.340 0.000 0.000 0.288 55 R C -2.337 173.726 176.300 -0.394 0.000 1.039 55 R CA -0.424 55.576 56.100 -0.168 0.000 0.909 55 R CB 2.063 32.357 30.300 -0.010 0.000 1.195 55 R HN 0.696 nan 8.270 nan 0.000 0.438 56 Y N 0.630 120.799 120.300 -0.218 0.000 2.581 56 Y HA 0.330 4.880 4.550 0.000 0.000 0.345 56 Y C 0.721 176.394 175.900 -0.378 0.000 1.036 56 Y CA -0.554 57.386 58.100 -0.267 0.000 1.042 56 Y CB 2.199 40.599 38.460 -0.099 0.000 1.289 56 Y HN 0.675 nan 8.280 nan 0.000 0.471 57 H N -0.133 118.890 119.070 -0.078 0.000 2.681 57 H HA 0.400 4.956 4.556 0.000 0.000 0.268 57 H C -0.753 174.607 175.328 0.054 0.000 0.967 57 H CA 0.395 56.400 56.048 -0.072 0.000 1.233 57 H CB 0.665 30.194 29.762 -0.388 0.000 1.445 57 H HN 0.211 nan 8.280 nan 0.000 0.494 58 L N -0.152 121.162 121.223 0.151 0.000 2.365 58 L HA 0.478 4.818 4.340 0.000 0.000 0.273 58 L C 0.786 177.689 176.870 0.055 0.000 1.000 58 L CA -0.838 54.084 54.840 0.138 0.000 0.819 58 L CB 2.095 44.251 42.059 0.160 0.000 1.284 58 L HN 0.065 nan 8.230 nan 0.000 0.418 59 A N 2.270 125.122 122.820 0.054 0.000 2.019 59 A HA -0.025 4.295 4.320 0.000 0.000 0.219 59 A C 1.515 179.089 177.584 -0.017 0.000 1.164 59 A CA 1.312 53.357 52.037 0.012 0.000 0.644 59 A CB -0.547 18.474 19.000 0.034 0.000 0.805 59 A HN 0.892 nan 8.150 nan 0.000 0.449 60 G N 0.949 109.753 108.800 0.008 0.000 3.401 60 G HA2 0.413 4.374 3.960 0.000 0.000 0.251 60 G HA3 0.413 4.374 3.960 0.000 0.000 0.251 60 G C 0.354 175.239 174.900 -0.024 0.000 0.960 60 G CA -0.168 44.935 45.100 0.005 0.000 1.900 60 G HN 0.693 nan 8.290 nan 0.000 0.645 61 I N -1.659 118.854 120.570 -0.094 0.000 2.720 61 I HA 0.451 4.621 4.170 0.000 0.000 0.287 61 I C -1.912 174.170 176.117 -0.058 0.000 1.090 61 I CA -2.451 58.755 61.300 -0.157 0.000 1.384 61 I CB 0.790 38.550 38.000 -0.400 0.000 1.420 61 I HN -0.063 nan 8.210 nan 0.000 0.575 62 P HA 0.163 nan 4.420 nan 0.000 0.271 62 P C -0.318 177.173 177.300 0.318 0.000 1.216 62 P CA -0.087 63.048 63.100 0.057 0.000 0.771 62 P CB 1.349 33.005 31.700 -0.075 0.000 0.864 63 L N 1.006 122.387 121.223 0.264 0.000 3.184 63 L HA 0.352 4.692 4.340 0.000 0.000 0.283 63 L C 0.728 177.664 176.870 0.111 0.000 1.218 63 L CA 0.171 55.099 54.840 0.148 0.000 1.028 63 L CB 0.459 42.491 42.059 -0.045 0.000 1.400 63 L HN 0.433 nan 8.230 nan 0.000 0.591 64 E N 1.477 121.872 120.200 0.325 0.000 2.307 64 E HA 0.518 4.868 4.350 0.000 0.000 0.280 64 E C -1.525 175.303 176.600 0.381 0.000 0.900 64 E CA -0.403 56.175 56.400 0.295 0.000 0.790 64 E CB 2.171 31.954 29.700 0.138 0.000 1.261 64 E HN 0.072 nan 8.360 nan 0.000 0.405 65 I N 3.216 124.070 120.570 0.473 0.000 2.571 65 I HA 0.200 4.370 4.170 0.000 0.000 0.289 65 I C -1.102 175.189 176.117 0.290 0.000 1.115 65 I CA -0.903 60.595 61.300 0.331 0.000 1.045 65 I CB 2.013 40.156 38.000 0.238 0.000 1.238 65 I HN 0.464 nan 8.210 nan 0.000 0.424 66 D N 8.943 129.470 120.400 0.212 0.000 2.380 66 D HA 0.251 4.891 4.640 0.000 0.000 0.230 66 D C -1.510 174.892 176.300 0.169 0.000 1.154 66 D CA -2.291 51.813 54.000 0.174 0.000 0.859 66 D CB 1.529 42.407 40.800 0.130 0.000 1.045 66 D HN 0.207 nan 8.370 nan 0.000 0.495 67 P HA -0.087 nan 4.420 nan 0.000 0.220 67 P C 0.552 177.910 177.300 0.097 0.000 1.148 67 P CA 0.607 63.755 63.100 0.081 0.000 0.803 67 P CB 0.609 32.367 31.700 0.096 0.000 0.782 68 D N 0.362 120.819 120.400 0.095 0.000 2.144 68 D HA -0.073 4.567 4.640 0.000 0.000 0.200 68 D C 2.001 178.353 176.300 0.087 0.000 0.978 68 D CA 1.474 55.520 54.000 0.076 0.000 0.833 68 D CB -0.507 40.328 40.800 0.060 0.000 0.961 68 D HN 0.172 nan 8.370 nan 0.000 0.470 69 A N 0.156 123.038 122.820 0.104 0.000 2.081 69 A HA 0.038 4.359 4.320 0.000 0.000 0.214 69 A C 0.826 178.467 177.584 0.094 0.000 1.158 69 A CA -0.391 51.696 52.037 0.083 0.000 0.724 69 A CB -0.520 18.524 19.000 0.073 0.000 0.826 69 A HN 0.152 nan 8.150 nan 0.000 0.463 70 F N 2.023 121.966 119.950 -0.011 0.000 2.629 70 F HA 0.238 4.765 4.527 0.000 0.000 0.377 70 F C 0.434 176.216 175.800 -0.030 0.000 1.101 70 F CA 0.459 58.441 58.000 -0.030 0.000 1.301 70 F CB 0.487 39.446 39.000 -0.069 0.000 1.062 70 F HN 0.049 nan 8.300 nan 0.000 0.583 71 R N 6.256 126.377 120.500 -0.633 0.000 2.621 71 R HA 0.401 4.742 4.340 0.000 0.000 0.284 71 R C -1.768 174.178 176.300 -0.591 0.000 0.998 71 R CA -1.228 54.630 56.100 -0.403 0.000 0.895 71 R CB 1.714 31.883 30.300 -0.219 0.000 1.195 71 R HN 0.683 nan 8.270 nan 0.000 0.450 72 L N 2.856 123.917 121.223 -0.271 0.000 2.260 72 L HA 0.322 4.662 4.340 0.000 0.000 0.289 72 L C -0.221 176.575 176.870 -0.124 0.000 1.057 72 L CA 0.130 54.871 54.840 -0.165 0.000 0.811 72 L CB 0.789 42.843 42.059 -0.009 0.000 1.184 72 L HN 0.343 nan 8.230 nan 0.000 0.429 73 E N 6.372 126.492 120.200 -0.134 0.000 2.174 73 E HA 0.379 4.729 4.350 0.000 0.000 0.282 73 E C -0.780 175.760 176.600 -0.099 0.000 0.992 73 E CA -0.387 55.950 56.400 -0.105 0.000 0.803 73 E CB 1.955 31.590 29.700 -0.108 0.000 1.090 73 E HN 0.428 nan 8.360 nan 0.000 0.396 74 I N 3.555 124.074 120.570 -0.085 0.000 2.389 74 I HA 0.327 4.497 4.170 0.000 0.000 0.288 74 I C 0.437 176.502 176.117 -0.087 0.000 0.999 74 I CA -0.590 60.652 61.300 -0.097 0.000 1.129 74 I CB 0.914 38.866 38.000 -0.080 0.000 1.288 74 I HN 0.465 nan 8.210 nan 0.000 0.444 75 K N 3.700 124.037 120.400 -0.105 0.000 2.428 75 K HA 0.865 5.185 4.320 0.000 0.000 0.279 75 K C 0.036 176.578 176.600 -0.096 0.000 1.041 75 K CA -0.417 55.818 56.287 -0.087 0.000 0.887 75 K CB 2.112 34.565 32.500 -0.079 0.000 1.535 75 K HN 0.670 nan 8.250 nan 0.000 0.417 76 G N 0.771 109.527 108.800 -0.074 0.000 2.578 76 G HA2 -0.173 3.787 3.960 0.000 0.000 0.232 76 G HA3 -0.173 3.787 3.960 0.000 0.000 0.232 76 G C -1.079 173.787 174.900 -0.056 0.000 1.176 76 G CA -0.357 44.702 45.100 -0.070 0.000 0.968 76 G HN 0.433 nan 8.290 nan 0.000 0.583 77 K N 1.799 122.164 120.400 -0.057 0.000 2.737 77 K HA 0.431 4.751 4.320 0.000 0.000 0.251 77 K C 0.482 177.054 176.600 -0.046 0.000 1.280 77 K CA 0.666 56.927 56.287 -0.044 0.000 1.219 77 K CB -0.327 32.150 32.500 -0.039 0.000 1.587 77 K HN 1.317 nan 8.250 nan 0.000 0.279 78 V N -3.733 116.154 119.914 -0.044 0.000 2.914 78 V HA 0.637 4.757 4.120 0.000 0.000 0.314 78 V C 1.262 177.340 176.094 -0.027 0.000 1.084 78 V CA -0.849 61.429 62.300 -0.038 0.000 0.963 78 V CB 1.709 33.505 31.823 -0.045 0.000 1.025 78 V HN 0.277 nan 8.190 nan 0.000 0.432 79 G N 1.746 110.534 108.800 -0.020 0.000 2.408 79 G HA2 0.106 4.066 3.960 0.000 0.000 0.217 79 G HA3 0.106 4.066 3.960 0.000 0.000 0.217 79 G C 0.595 175.486 174.900 -0.014 0.000 1.150 79 G CA 1.213 46.304 45.100 -0.015 0.000 0.776 79 G HN 0.847 nan 8.290 nan 0.000 0.542 80 T N 2.435 116.981 114.554 -0.013 0.000 2.906 80 T HA 0.467 4.817 4.350 0.000 0.000 0.302 80 T C -2.803 171.888 174.700 -0.014 0.000 1.002 80 T CA -0.892 61.202 62.100 -0.011 0.000 0.988 80 T CB 2.951 71.817 68.868 -0.003 0.000 0.972 80 T HN -0.046 nan 8.240 nan 0.000 0.447 81 P HA 0.382 nan 4.420 nan 0.000 0.271 81 P C -0.895 176.394 177.300 -0.019 0.000 1.218 81 P CA -0.447 62.637 63.100 -0.027 0.000 0.780 81 P CB 0.972 32.653 31.700 -0.031 0.000 0.901 82 L N 1.021 122.231 121.223 -0.022 0.000 2.370 82 L HA 0.517 4.857 4.340 0.000 0.000 0.266 82 L C 0.339 177.196 176.870 -0.022 0.000 1.002 82 L CA -0.664 54.172 54.840 -0.007 0.000 0.818 82 L CB 2.219 44.287 42.059 0.015 0.000 1.325 82 L HN 0.311 nan 8.230 nan 0.000 0.418 83 S N 3.140 118.832 115.700 -0.013 0.000 2.718 83 S HA 0.618 5.088 4.470 0.000 0.000 0.294 83 S C -0.931 173.666 174.600 -0.006 0.000 1.157 83 S CA -0.515 57.667 58.200 -0.030 0.000 1.121 83 S CB 0.239 63.416 63.200 -0.038 0.000 1.015 83 S HN 0.440 nan 8.310 nan 0.000 0.479 84 L N 4.370 125.593 121.223 -0.001 0.000 2.296 84 L HA 0.543 4.883 4.340 0.000 0.000 0.286 84 L C 0.763 177.663 176.870 0.049 0.000 1.023 84 L CA -0.698 54.171 54.840 0.047 0.000 0.812 84 L CB 1.918 44.020 42.059 0.072 0.000 1.223 84 L HN 0.707 nan 8.230 nan 0.000 0.421 85 S N 2.555 118.294 115.700 0.065 0.000 2.645 85 S HA 0.363 4.834 4.470 0.000 0.000 0.266 85 S C 1.142 175.799 174.600 0.095 0.000 1.258 85 S CA -0.776 57.474 58.200 0.084 0.000 0.990 85 S CB 1.061 64.294 63.200 0.056 0.000 0.967 85 S HN 0.579 nan 8.310 nan 0.000 0.556 86 L N 0.522 121.799 121.223 0.090 0.000 2.046 86 L HA -0.156 4.184 4.340 0.000 0.000 0.208 86 L C 3.106 179.935 176.870 -0.068 0.000 1.077 86 L CA 1.768 56.601 54.840 -0.011 0.000 0.747 86 L CB -0.663 41.348 42.059 -0.081 0.000 0.896 86 L HN 0.860 nan 8.230 nan 0.000 0.432 87 Q N 0.130 119.910 119.800 -0.033 0.000 2.096 87 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 87 Q C 1.741 177.739 176.000 -0.004 0.000 0.982 87 Q CA 1.957 57.737 55.803 -0.038 0.000 0.850 87 Q CB 0.070 28.797 28.738 -0.017 0.000 0.901 87 Q HN 0.470 nan 8.270 nan 0.000 0.422 88 D N 0.424 120.850 120.400 0.043 0.000 2.104 88 D HA -0.180 4.460 4.640 0.000 0.000 0.194 88 D C 2.020 178.452 176.300 0.219 0.000 0.994 88 D CA 1.093 55.155 54.000 0.103 0.000 0.830 88 D CB -0.319 40.563 40.800 0.137 0.000 0.959 88 D HN 0.308 nan 8.370 nan 0.000 0.452 89 L N 0.487 121.828 121.223 0.198 0.000 2.042 89 L HA -0.191 4.149 4.340 0.000 0.000 0.210 89 L C 2.382 179.388 176.870 0.226 0.000 1.076 89 L CA 1.323 56.314 54.840 0.253 0.000 0.749 89 L CB -0.279 41.861 42.059 0.135 0.000 0.893 89 L HN -0.006 nan 8.230 nan 0.000 0.432 90 K N -0.525 119.850 120.400 -0.042 0.000 2.103 90 K HA -0.088 4.232 4.320 0.000 0.000 0.204 90 K C 1.704 178.317 176.600 0.022 0.000 1.052 90 K CA 1.144 57.347 56.287 -0.141 0.000 0.945 90 K CB -0.035 32.254 32.500 -0.352 0.000 0.722 90 K HN 0.265 nan 8.250 nan 0.000 0.443 91 N N 0.379 119.096 118.700 0.028 0.000 2.432 91 N HA -0.040 4.700 4.740 0.000 0.000 0.174 91 N C 0.627 176.122 175.510 -0.026 0.000 1.037 91 N CA 0.881 53.933 53.050 0.003 0.000 0.892 91 N CB 0.341 38.816 38.487 -0.020 0.000 1.049 91 N HN 0.084 nan 8.380 nan 0.000 0.442 92 D N -0.742 119.626 120.400 -0.055 0.000 2.360 92 D HA 0.122 4.762 4.640 0.000 0.000 0.210 92 D C -0.485 175.450 176.300 -0.609 0.000 1.047 92 D CA 0.309 54.108 54.000 -0.337 0.000 0.854 92 D CB 0.320 40.828 40.800 -0.487 0.000 0.936 92 D HN 0.125 nan 8.370 nan 0.000 0.514 93 F N 1.132 121.095 119.950 0.022 0.000 2.556 93 F HA 0.353 4.880 4.527 0.000 0.000 0.314 93 F C -2.024 173.799 175.800 0.039 0.000 1.106 93 F CA -2.456 55.560 58.000 0.027 0.000 0.911 93 F CB 1.623 40.645 39.000 0.036 0.000 1.190 93 F HN -0.330 nan 8.300 nan 0.000 0.448 94 P HA 0.254 nan 4.420 nan 0.000 0.269 94 P C -0.783 176.597 177.300 0.133 0.000 1.209 94 P CA -0.211 62.962 63.100 0.121 0.000 0.776 94 P CB 0.898 32.644 31.700 0.076 0.000 0.876 95 A N 2.683 125.571 122.820 0.114 0.000 2.302 95 A HA 0.576 4.896 4.320 0.000 0.000 0.285 95 A C 0.406 178.005 177.584 0.025 0.000 1.105 95 A CA -0.219 51.871 52.037 0.088 0.000 0.816 95 A CB 0.120 19.196 19.000 0.128 0.000 1.067 95 A HN 0.643 nan 8.150 nan 0.000 0.489 96 S N 0.594 116.276 115.700 -0.030 0.000 2.599 96 S HA 0.773 5.243 4.470 0.000 0.000 0.294 96 S C -0.877 173.690 174.600 -0.054 0.000 1.094 96 S CA -0.796 57.381 58.200 -0.037 0.000 0.931 96 S CB 1.703 64.871 63.200 -0.055 0.000 1.093 96 S HN 0.710 nan 8.310 nan 0.000 0.488 97 E N -0.020 120.166 120.200 -0.023 0.000 2.293 97 E HA 0.701 5.051 4.350 0.000 0.000 0.270 97 E C -1.845 174.770 176.600 0.025 0.000 0.879 97 E CA -0.937 55.460 56.400 -0.005 0.000 0.756 97 E CB 2.493 32.195 29.700 0.002 0.000 1.208 97 E HN 0.443 nan 8.360 nan 0.000 0.428 98 V N 2.623 122.577 119.914 0.068 0.000 2.851 98 V HA 0.268 4.388 4.120 0.000 0.000 0.307 98 V C -1.381 174.824 176.094 0.185 0.000 1.129 98 V CA -0.645 61.727 62.300 0.119 0.000 0.932 98 V CB 2.166 34.045 31.823 0.094 0.000 1.024 98 V HN 0.434 nan 8.190 nan 0.000 0.426 99 V N 6.163 126.174 119.914 0.162 0.000 2.385 99 V HA 0.844 4.964 4.120 0.000 0.000 0.269 99 V C 0.467 176.718 176.094 0.262 0.000 1.043 99 V CA 0.465 62.852 62.300 0.145 0.000 0.906 99 V CB 0.826 32.696 31.823 0.079 0.000 0.995 99 V HN 1.163 nan 8.190 nan 0.000 0.467 100 A N 4.730 127.779 122.820 0.383 0.000 2.486 100 A HA 0.791 5.111 4.320 0.000 0.000 0.300 100 A C -0.863 177.018 177.584 0.495 0.000 1.048 100 A CA -0.568 51.751 52.037 0.469 0.000 0.696 100 A CB 1.798 21.056 19.000 0.430 0.000 1.278 100 A HN 0.510 nan 8.150 nan 0.000 0.405 101 V N 2.300 122.389 119.914 0.292 0.000 2.555 101 V HA 0.214 4.334 4.120 0.000 0.000 0.286 101 V C 0.255 176.501 176.094 0.254 0.000 1.044 101 V CA -0.230 62.091 62.300 0.035 0.000 1.026 101 V CB 1.083 32.670 31.823 -0.393 0.000 0.981 101 V HN 0.859 nan 8.190 nan 0.000 0.480 102 N N 4.160 122.909 118.700 0.082 0.000 2.392 102 N HA 0.390 5.130 4.740 0.000 0.000 0.283 102 N C -0.868 174.659 175.510 0.028 0.000 1.003 102 N CA -0.430 52.442 53.050 -0.298 0.000 0.892 102 N CB 1.539 39.777 38.487 -0.415 0.000 1.193 102 N HN 0.810 nan 8.380 nan 0.000 0.487 103 Q N 3.338 123.174 119.800 0.059 0.000 2.305 103 Q HA 0.359 4.699 4.340 0.000 0.000 0.271 103 Q C -1.142 175.008 176.000 0.249 0.000 1.046 103 Q CA -0.767 55.044 55.803 0.015 0.000 0.798 103 Q CB 1.414 30.035 28.738 -0.194 0.000 1.286 103 Q HN 0.750 nan 8.270 nan 0.000 0.435 104 C N 2.752 122.127 119.300 0.125 0.000 2.642 104 C HA 0.100 4.560 4.460 0.000 0.000 0.420 104 C C 1.810 176.993 174.990 0.322 0.000 1.349 104 C CA 0.344 59.501 59.018 0.231 0.000 1.821 104 C CB -0.073 27.742 27.740 0.124 0.000 2.637 104 C HN 1.081 nan 8.230 nan 0.000 0.605 105 S N 3.642 119.502 115.700 0.267 0.000 2.392 105 S HA -0.148 4.322 4.470 0.000 0.000 0.232 105 S C 1.650 176.305 174.600 0.091 0.000 1.041 105 S CA 1.896 60.043 58.200 -0.088 0.000 1.026 105 S CB -0.246 62.791 63.200 -0.272 0.000 0.845 105 S HN 1.055 nan 8.310 nan 0.000 0.465 106 G N 1.059 110.014 108.800 0.257 0.000 3.371 106 G HA2 0.117 4.077 3.960 0.000 0.000 0.248 106 G HA3 0.117 4.077 3.960 0.000 0.000 0.248 106 G C 0.106 175.086 174.900 0.134 0.000 1.161 106 G CA -0.504 44.736 45.100 0.234 0.000 0.796 106 G HN 0.333 nan 8.290 nan 0.000 0.539 107 N N 1.179 119.957 118.700 0.130 0.000 2.357 107 N HA 0.027 4.767 4.740 0.000 0.000 0.257 107 N C 1.071 176.666 175.510 0.142 0.000 1.250 107 N CA 1.127 54.230 53.050 0.090 0.000 0.862 107 N CB 0.339 38.861 38.487 0.058 0.000 1.066 107 N HN 0.111 nan 8.380 nan 0.000 0.468 108 S N 0.241 116.039 115.700 0.164 0.000 3.018 108 S HA -0.241 4.229 4.470 0.000 0.000 0.274 108 S C 1.241 175.921 174.600 0.134 0.000 1.300 108 S CA 0.870 59.239 58.200 0.282 0.000 1.179 108 S CB -1.525 61.878 63.200 0.339 0.000 1.427 108 S HN 0.842 nan 8.310 nan 0.000 0.668 109 R N 1.612 122.109 120.500 -0.005 0.000 2.117 109 R HA -0.139 4.201 4.340 0.000 0.000 0.243 109 R C 2.327 178.443 176.300 -0.307 0.000 1.143 109 R CA 2.056 58.086 56.100 -0.117 0.000 0.968 109 R CB -0.990 29.240 30.300 -0.116 0.000 0.863 109 R HN 0.539 nan 8.270 nan 0.000 0.444 110 G N -0.523 107.898 108.800 -0.632 0.000 2.479 110 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 110 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 110 G C 0.851 175.096 174.900 -1.091 0.000 1.115 110 G CA 0.451 44.654 45.100 -1.495 0.000 0.757 110 G HN 0.329 nan 8.290 nan 0.000 0.560 111 F N 0.369 120.151 119.950 -0.280 0.000 2.776 111 F HA 0.276 4.803 4.527 0.000 0.000 0.300 111 F C 1.240 177.023 175.800 -0.029 0.000 1.116 111 F CA -0.898 57.069 58.000 -0.054 0.000 1.375 111 F CB -0.016 39.010 39.000 0.043 0.000 1.109 111 F HN -0.215 nan 8.300 nan 0.000 0.585 112 V N 1.183 121.142 119.914 0.074 0.000 2.655 112 V HA 0.062 4.182 4.120 0.000 0.000 0.300 112 V C -0.116 176.062 176.094 0.141 0.000 1.044 112 V CA 0.140 62.496 62.300 0.093 0.000 1.095 112 V CB 0.942 32.756 31.823 -0.015 0.000 0.952 112 V HN 0.034 nan 8.190 nan 0.000 0.485 113 E N 5.986 126.322 120.200 0.227 0.000 2.246 113 E HA 0.497 4.847 4.350 0.000 0.000 0.266 113 E C -2.536 174.178 176.600 0.190 0.000 0.880 113 E CA -1.853 54.657 56.400 0.183 0.000 0.762 113 E CB 1.917 31.686 29.700 0.115 0.000 1.180 113 E HN 0.460 nan 8.360 nan 0.000 0.416 114 P HA 0.128 nan 4.420 nan 0.000 0.269 114 P C -0.413 177.039 177.300 0.253 0.000 1.215 114 P CA -0.392 62.774 63.100 0.110 0.000 0.780 114 P CB 0.570 32.268 31.700 -0.003 0.000 0.898 115 R N 0.591 121.166 120.500 0.125 0.000 2.698 115 R HA 0.221 4.561 4.340 0.000 0.000 0.266 115 R C 0.252 176.611 176.300 0.097 0.000 1.026 115 R CA -0.083 56.055 56.100 0.064 0.000 1.102 115 R CB -0.136 30.162 30.300 -0.002 0.000 0.978 115 R HN 0.461 nan 8.270 nan 0.000 0.436 116 V N -1.609 118.312 119.914 0.012 0.000 3.001 116 V HA 0.769 4.889 4.120 0.000 0.000 0.314 116 V C 0.472 176.525 176.094 -0.068 0.000 1.099 116 V CA -0.991 61.299 62.300 -0.017 0.000 0.989 116 V CB 1.906 33.654 31.823 -0.126 0.000 1.040 116 V HN 0.771 nan 8.190 nan 0.000 0.434 117 G N 0.183 108.951 108.800 -0.054 0.000 2.594 117 G HA2 0.633 4.593 3.960 0.000 0.000 0.243 117 G HA3 0.633 4.593 3.960 0.000 0.000 0.243 117 G C 0.417 175.275 174.900 -0.070 0.000 1.229 117 G CA 0.426 45.498 45.100 -0.047 0.000 0.843 117 G HN 2.244 nan 8.290 nan 0.000 0.578 118 G N -0.962 107.818 108.800 -0.034 0.000 2.280 118 G HA2 0.468 4.428 3.960 0.000 0.000 0.277 118 G HA3 0.468 4.428 3.960 0.000 0.000 0.277 118 G C 0.226 175.128 174.900 0.002 0.000 1.288 118 G CA 0.073 45.164 45.100 -0.014 0.000 1.075 118 G HN 1.586 nan 8.290 nan 0.000 0.480 119 G N 0.107 108.922 108.800 0.025 0.000 2.335 119 G HA2 0.460 4.420 3.960 0.000 0.000 0.268 119 G HA3 0.460 4.420 3.960 0.000 0.000 0.268 119 G C 0.118 175.012 174.900 -0.009 0.000 1.228 119 G CA 0.019 45.139 45.100 0.034 0.000 0.968 119 G HN 0.473 nan 8.290 nan 0.000 0.459 120 Q N 2.765 122.558 119.800 -0.012 0.000 2.678 120 Q HA 0.225 4.565 4.340 0.000 0.000 0.222 120 Q C 0.173 176.177 176.000 0.007 0.000 1.281 120 Q CA 0.114 55.862 55.803 -0.093 0.000 0.994 120 Q CB 0.858 29.559 28.738 -0.063 0.000 1.452 120 Q HN 0.489 nan 8.270 nan 0.000 0.570 121 L N 0.509 121.710 121.223 -0.036 0.000 2.325 121 L HA 0.579 4.920 4.340 0.000 0.000 0.279 121 L C 0.798 177.735 176.870 0.112 0.000 1.054 121 L CA -0.657 54.230 54.840 0.080 0.000 0.804 121 L CB 1.296 43.388 42.059 0.054 0.000 1.200 121 L HN 0.426 nan 8.230 nan 0.000 0.436 122 A N 2.131 125.117 122.820 0.277 0.000 2.918 122 A HA 0.222 4.542 4.320 0.000 0.000 0.217 122 A C 0.796 178.583 177.584 0.339 0.000 1.936 122 A CA -0.141 52.112 52.037 0.360 0.000 0.878 122 A CB -0.016 19.173 19.000 0.314 0.000 1.828 122 A HN 0.795 nan 8.150 nan 0.000 0.716 123 N N -0.104 118.798 118.700 0.336 0.000 2.322 123 N HA 0.065 4.805 4.740 0.000 0.000 0.194 123 N C 0.981 176.497 175.510 0.011 0.000 1.126 123 N CA 0.820 53.958 53.050 0.147 0.000 0.845 123 N CB 0.261 38.742 38.487 -0.011 0.000 0.976 123 N HN 0.611 nan 8.380 nan 0.000 0.475 124 G N -0.315 108.558 108.800 0.121 0.000 3.233 124 G HA2 0.206 4.166 3.960 0.000 0.000 0.227 124 G HA3 0.206 4.166 3.960 0.000 0.000 0.227 124 G C 0.586 175.453 174.900 -0.055 0.000 1.175 124 G CA -0.105 45.109 45.100 0.191 0.000 0.781 124 G HN 0.245 nan 8.290 nan 0.000 0.542 125 A N 1.164 123.808 122.820 -0.293 0.000 3.202 125 A HA 0.681 5.001 4.320 0.000 0.000 0.258 125 A C 0.320 177.098 177.584 -1.343 0.000 1.572 125 A CA -0.370 51.100 52.037 -0.945 0.000 1.241 125 A CB -0.911 17.793 19.000 -0.493 0.000 1.127 125 A HN 0.537 nan 8.150 nan 0.000 0.648 126 M N -1.634 117.379 119.600 -0.979 0.000 2.520 126 M HA 0.813 5.293 4.480 0.000 0.000 0.280 126 M C -0.435 175.769 176.300 -0.160 0.000 1.232 126 M CA -0.448 54.545 55.300 -0.512 0.000 0.892 126 M CB 1.845 34.277 32.600 -0.280 0.000 1.728 126 M HN 0.371 nan 8.290 nan 0.000 0.475 127 G N 1.061 109.759 108.800 -0.171 0.000 2.632 127 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 127 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 127 G C -2.658 172.094 174.900 -0.247 0.000 1.465 127 G CA -0.654 44.197 45.100 -0.415 0.000 0.824 127 G HN 0.848 nan 8.290 nan 0.000 0.509 128 N N -0.466 118.086 118.700 -0.247 0.000 2.354 128 N HA 0.792 5.532 4.740 0.000 0.000 0.287 128 N C -0.380 175.142 175.510 0.021 0.000 1.016 128 N CA 0.045 52.915 53.050 -0.300 0.000 0.871 128 N CB 1.941 39.859 38.487 -0.949 0.000 1.299 128 N HN 0.980 nan 8.380 nan 0.000 0.482 129 A N 2.630 125.417 122.820 -0.055 0.000 2.556 129 A HA 0.616 4.937 4.320 0.000 0.000 0.294 129 A C -0.957 176.256 177.584 -0.618 0.000 1.091 129 A CA -0.805 50.951 52.037 -0.470 0.000 0.704 129 A CB 1.285 19.621 19.000 -1.107 0.000 1.300 129 A HN 0.679 nan 8.150 nan 0.000 0.406 130 R N 1.033 121.215 120.500 -0.530 0.000 2.210 130 R HA 0.368 4.708 4.340 0.000 0.000 0.338 130 R C -1.617 174.408 176.300 -0.460 0.000 1.062 130 R CA -0.134 55.757 56.100 -0.348 0.000 0.902 130 R CB 0.324 30.514 30.300 -0.183 0.000 1.050 130 R HN 0.654 nan 8.270 nan 0.000 0.461 131 W N 4.177 125.429 121.300 -0.080 0.000 2.469 131 W HA 0.440 5.100 4.660 0.000 0.000 0.320 131 W C 0.284 176.701 176.519 -0.171 0.000 1.086 131 W CA -0.772 56.489 57.345 -0.140 0.000 1.211 131 W CB 1.124 30.483 29.460 -0.168 0.000 1.298 131 W HN 0.318 nan 8.180 nan 0.000 0.525 132 R N 1.795 122.292 120.500 -0.004 0.000 2.686 132 R HA 0.815 5.155 4.340 0.000 0.000 0.283 132 R C -0.106 175.880 176.300 -0.523 0.000 0.978 132 R CA -0.329 55.670 56.100 -0.167 0.000 0.897 132 R CB 1.672 31.914 30.300 -0.097 0.000 1.192 132 R HN 0.777 nan 8.270 nan 0.000 0.457 133 G N 1.248 109.678 108.800 -0.617 0.000 2.393 133 G HA2 0.240 4.200 3.960 0.000 0.000 0.264 133 G HA3 0.240 4.200 3.960 0.000 0.000 0.264 133 G C -1.832 172.818 174.900 -0.417 0.000 1.221 133 G CA -0.424 44.076 45.100 -0.999 0.000 0.912 133 G HN 0.412 nan 8.290 nan 0.000 0.483 134 V N 2.110 121.857 119.914 -0.279 0.000 2.459 134 V HA 0.516 4.637 4.120 0.000 0.000 0.295 134 V C -2.219 173.754 176.094 -0.201 0.000 1.029 134 V CA -1.449 60.760 62.300 -0.152 0.000 0.874 134 V CB 1.824 33.550 31.823 -0.161 0.000 0.985 134 V HN 0.505 nan 8.190 nan 0.000 0.438 135 P HA 0.042 nan 4.420 nan 0.000 0.265 135 P C 0.642 177.832 177.300 -0.184 0.000 1.193 135 P CA -0.135 62.865 63.100 -0.166 0.000 0.765 135 P CB 0.669 32.306 31.700 -0.104 0.000 0.823 136 L N 5.219 126.320 121.223 -0.203 0.000 2.079 136 L HA -0.185 4.156 4.340 0.000 0.000 0.210 136 L C 2.151 178.940 176.870 -0.135 0.000 1.081 136 L CA 1.916 56.649 54.840 -0.178 0.000 0.752 136 L CB -0.991 40.968 42.059 -0.166 0.000 0.896 136 L HN 0.317 nan 8.230 nan 0.000 0.433 137 K N -0.590 119.742 120.400 -0.113 0.000 2.089 137 K HA -0.259 4.061 4.320 0.000 0.000 0.210 137 K C 1.908 178.480 176.600 -0.047 0.000 1.048 137 K CA 1.730 57.974 56.287 -0.071 0.000 0.926 137 K CB -0.254 32.212 32.500 -0.057 0.000 0.714 137 K HN 0.487 nan 8.250 nan 0.000 0.448 138 A N 0.388 123.179 122.820 -0.048 0.000 1.929 138 A HA -0.062 4.258 4.320 0.000 0.000 0.216 138 A C 2.217 179.817 177.584 0.027 0.000 1.176 138 A CA 1.397 53.453 52.037 0.031 0.000 0.628 138 A CB -0.385 18.674 19.000 0.099 0.000 0.816 138 A HN 0.182 nan 8.150 nan 0.000 0.444 139 V N 0.154 119.959 119.914 -0.181 0.000 2.358 139 V HA -0.210 3.910 4.120 0.000 0.000 0.246 139 V C 2.533 178.590 176.094 -0.061 0.000 1.047 139 V CA 1.766 63.932 62.300 -0.222 0.000 1.035 139 V CB -0.710 30.883 31.823 -0.382 0.000 0.658 139 V HN 0.554 nan 8.190 nan 0.000 0.452 140 L N -0.160 121.021 121.223 -0.069 0.000 2.083 140 L HA -0.198 4.142 4.340 0.000 0.000 0.209 140 L C 2.567 179.428 176.870 -0.016 0.000 1.083 140 L CA 1.849 56.660 54.840 -0.049 0.000 0.752 140 L CB -0.532 41.489 42.059 -0.063 0.000 0.899 140 L HN 0.428 nan 8.230 nan 0.000 0.433 141 E N 0.500 120.703 120.200 0.004 0.000 2.077 141 E HA -0.286 4.064 4.350 0.000 0.000 0.193 141 E C 2.132 178.757 176.600 0.042 0.000 0.989 141 E CA 1.205 57.618 56.400 0.022 0.000 0.800 141 E CB 0.176 29.895 29.700 0.032 0.000 0.746 141 E HN 0.104 nan 8.360 nan 0.000 0.452 142 K N 0.657 121.109 120.400 0.086 0.000 2.057 142 K HA -0.070 4.250 4.320 0.000 0.000 0.207 142 K C 1.742 178.376 176.600 0.056 0.000 1.049 142 K CA 1.525 57.874 56.287 0.104 0.000 0.931 142 K CB -0.553 32.086 32.500 0.230 0.000 0.714 142 K HN 0.184 nan 8.250 nan 0.000 0.440 143 A N -0.404 122.438 122.820 0.036 0.000 1.930 143 A HA 0.179 4.499 4.320 0.000 0.000 0.217 143 A C 0.968 178.550 177.584 -0.003 0.000 1.175 143 A CA 1.249 53.291 52.037 0.007 0.000 0.627 143 A CB -0.842 18.148 19.000 -0.017 0.000 0.815 143 A HN 0.564 nan 8.150 nan 0.000 0.443 144 G N -1.045 107.753 108.800 -0.004 0.000 2.830 144 G HA2 0.038 3.998 3.960 0.000 0.000 0.298 144 G HA3 0.038 3.998 3.960 0.000 0.000 0.298 144 G C -0.403 174.486 174.900 -0.018 0.000 1.031 144 G CA -0.306 44.789 45.100 -0.008 0.000 1.179 144 G HN 0.875 nan 8.290 nan 0.000 0.527 145 V N 3.278 123.179 119.914 -0.022 0.000 2.572 145 V HA 0.207 4.327 4.120 0.000 0.000 0.291 145 V C 1.110 177.190 176.094 -0.023 0.000 1.039 145 V CA 0.148 62.430 62.300 -0.030 0.000 1.055 145 V CB 1.299 33.102 31.823 -0.033 0.000 0.969 145 V HN 0.729 nan 8.190 nan 0.000 0.482 146 Q N 2.824 122.609 119.800 -0.025 0.000 2.293 146 Q HA 0.563 4.903 4.340 0.000 0.000 0.251 146 Q C 0.264 176.255 176.000 -0.016 0.000 0.930 146 Q CA -0.503 55.289 55.803 -0.019 0.000 0.893 146 Q CB 1.296 30.023 28.738 -0.019 0.000 1.215 146 Q HN 0.891 nan 8.270 nan 0.000 0.425 147 A N 1.105 123.918 122.820 -0.012 0.000 2.565 147 A HA 0.359 4.679 4.320 0.000 0.000 0.237 147 A C 1.214 178.793 177.584 -0.008 0.000 1.053 147 A CA 0.918 52.950 52.037 -0.009 0.000 0.755 147 A CB -0.525 18.472 19.000 -0.006 0.000 0.980 147 A HN 1.028 nan 8.150 nan 0.000 0.506 148 G N 0.547 109.344 108.800 -0.006 0.000 2.213 148 G HA2 0.156 4.116 3.960 0.000 0.000 0.236 148 G HA3 0.156 4.116 3.960 0.000 0.000 0.236 148 G C 0.689 175.585 174.900 -0.007 0.000 0.991 148 G CA 0.453 45.550 45.100 -0.005 0.000 0.629 148 G HN 2.292 nan 8.290 nan 0.000 0.517 149 A N 0.100 122.912 122.820 -0.013 0.000 2.531 149 A HA 0.596 4.916 4.320 0.000 0.000 0.236 149 A C 1.189 178.766 177.584 -0.012 0.000 1.062 149 A CA 1.529 53.554 52.037 -0.019 0.000 0.760 149 A CB 0.273 19.254 19.000 -0.031 0.000 0.995 149 A HN 0.471 nan 8.150 nan 0.000 0.501 150 K N 0.202 120.597 120.400 -0.009 0.000 2.443 150 K HA 0.147 4.467 4.320 0.000 0.000 0.200 150 K C 0.276 176.879 176.600 0.004 0.000 1.278 150 K CA 0.440 56.730 56.287 0.005 0.000 0.925 150 K CB 0.448 32.959 32.500 0.018 0.000 1.225 150 K HN 0.847 nan 8.250 nan 0.000 0.514 151 Q N 0.483 120.277 119.800 -0.011 0.000 2.553 151 Q HA 0.468 4.808 4.340 0.000 0.000 0.293 151 Q C -1.437 174.505 176.000 -0.098 0.000 1.038 151 Q CA -0.865 54.926 55.803 -0.020 0.000 0.777 151 Q CB 3.222 31.976 28.738 0.026 0.000 1.487 151 Q HN -0.167 nan 8.270 nan 0.000 0.426 152 V N 0.890 120.716 119.914 -0.148 0.000 2.588 152 V HA 0.488 4.608 4.120 0.000 0.000 0.304 152 V C -0.150 175.606 176.094 -0.562 0.000 1.042 152 V CA -0.696 61.382 62.300 -0.371 0.000 0.877 152 V CB 1.721 33.311 31.823 -0.389 0.000 0.996 152 V HN 0.958 nan 8.190 nan 0.000 0.425 153 T N 1.108 115.218 114.554 -0.741 0.000 2.925 153 T HA 0.833 5.183 4.350 0.000 0.000 0.285 153 T C -1.022 173.102 174.700 -0.960 0.000 1.021 153 T CA -0.444 61.203 62.100 -0.754 0.000 1.042 153 T CB 1.358 69.713 68.868 -0.855 0.000 1.037 153 T HN 0.241 nan 8.240 nan 0.000 0.481 154 F N 0.353 120.139 119.950 -0.272 0.000 2.562 154 F HA 0.693 5.220 4.527 0.000 0.000 0.319 154 F C 0.538 176.251 175.800 -0.145 0.000 1.154 154 F CA -0.649 57.243 58.000 -0.181 0.000 0.931 154 F CB 2.538 41.446 39.000 -0.154 0.000 1.198 154 F HN 1.095 nan 8.300 nan 0.000 0.444 155 G N 0.516 109.353 108.800 0.062 0.000 2.619 155 G HA2 0.692 4.652 3.960 0.000 0.000 0.296 155 G HA3 0.692 4.652 3.960 0.000 0.000 0.296 155 G C -1.050 173.921 174.900 0.119 0.000 1.334 155 G CA -0.797 44.349 45.100 0.077 0.000 0.934 155 G HN 0.925 nan 8.290 nan 0.000 0.476 156 G N -1.070 107.832 108.800 0.169 0.000 3.140 156 G HA2 0.479 4.439 3.960 0.000 0.000 0.271 156 G HA3 0.479 4.439 3.960 0.000 0.000 0.271 156 G C 0.665 175.675 174.900 0.183 0.000 1.370 156 G CA -0.814 44.407 45.100 0.201 0.000 1.014 156 G HN 0.557 nan 8.290 nan 0.000 0.541 157 L N 0.385 121.731 121.223 0.205 0.000 2.376 157 L HA 0.101 4.441 4.340 0.000 0.000 0.219 157 L C 0.860 177.784 176.870 0.090 0.000 1.133 157 L CA 0.271 55.184 54.840 0.123 0.000 0.816 157 L CB -0.482 41.635 42.059 0.096 0.000 0.933 157 L HN 0.551 nan 8.230 nan 0.000 0.449 158 D N 0.352 120.831 120.400 0.132 0.000 2.357 158 D HA 0.385 5.025 4.640 0.000 0.000 0.242 158 D C 0.223 176.597 176.300 0.123 0.000 1.153 158 D CA 0.031 54.094 54.000 0.105 0.000 0.918 158 D CB 1.644 42.534 40.800 0.150 0.000 1.181 158 D HN 0.008 nan 8.370 nan 0.000 0.435 159 G N -0.892 107.968 108.800 0.100 0.000 2.660 159 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 159 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 159 G C -3.141 171.825 174.900 0.110 0.000 1.432 159 G CA -1.284 43.887 45.100 0.117 0.000 0.807 159 G HN 0.462 nan 8.290 nan 0.000 0.485 160 P HA 0.241 nan 4.420 nan 0.000 0.277 160 P C 1.030 178.378 177.300 0.081 0.000 1.240 160 P CA -0.330 62.840 63.100 0.117 0.000 0.798 160 P CB 1.917 33.697 31.700 0.132 0.000 0.979 161 V N 1.863 121.819 119.914 0.071 0.000 2.358 161 V HA -0.109 4.011 4.120 0.000 0.000 0.246 161 V C 1.379 177.501 176.094 0.047 0.000 1.047 161 V CA 1.539 63.871 62.300 0.052 0.000 1.035 161 V CB -0.651 31.200 31.823 0.048 0.000 0.658 161 V HN 0.435 nan 8.190 nan 0.000 0.452 162 I N 1.456 122.056 120.570 0.051 0.000 2.378 162 I HA 0.263 4.434 4.170 0.000 0.000 0.291 162 I C -1.415 174.730 176.117 0.046 0.000 0.992 162 I CA -1.875 59.449 61.300 0.041 0.000 1.154 162 I CB 2.227 40.246 38.000 0.033 0.000 1.315 162 I HN 0.054 nan 8.210 nan 0.000 0.448 163 P HA -0.126 nan 4.420 nan 0.000 0.222 163 P C 0.918 178.243 177.300 0.042 0.000 1.147 163 P CA 1.195 64.324 63.100 0.047 0.000 0.790 163 P CB 0.295 32.019 31.700 0.040 0.000 0.780 164 E N -0.504 119.712 120.200 0.026 0.000 2.268 164 E HA -0.045 4.305 4.350 0.000 0.000 0.195 164 E C 0.280 176.876 176.600 -0.006 0.000 0.995 164 E CA 0.573 56.978 56.400 0.008 0.000 0.836 164 E CB -0.441 29.257 29.700 -0.003 0.000 0.763 164 E HN 0.250 nan 8.360 nan 0.000 0.491 165 T N 3.626 118.188 114.554 0.013 0.000 2.888 165 T HA 0.069 4.419 4.350 0.000 0.000 0.301 165 T C -2.286 172.448 174.700 0.056 0.000 1.001 165 T CA -1.135 60.971 62.100 0.009 0.000 1.147 165 T CB 0.724 69.631 68.868 0.066 0.000 0.931 165 T HN 0.024 nan 8.240 nan 0.000 0.541 166 P HA 0.118 nan 4.420 nan 0.000 0.267 166 P C -0.266 177.301 177.300 0.445 0.000 1.209 166 P CA -0.324 62.852 63.100 0.127 0.000 0.763 166 P CB 0.536 32.165 31.700 -0.118 0.000 0.816 167 D N 1.962 122.585 120.400 0.370 0.000 2.423 167 D HA 0.003 4.643 4.640 0.000 0.000 0.238 167 D C -0.132 176.465 176.300 0.495 0.000 1.142 167 D CA 0.370 54.595 54.000 0.374 0.000 0.884 167 D CB 0.283 41.237 40.800 0.257 0.000 1.199 167 D HN 0.282 nan 8.370 nan 0.000 0.438 168 F N 2.603 122.644 119.950 0.151 0.000 2.464 168 F HA 0.225 4.752 4.527 0.000 0.000 0.353 168 F C -0.593 175.230 175.800 0.038 0.000 1.191 168 F CA -0.294 57.615 58.000 -0.151 0.000 1.147 168 F CB 0.155 38.944 39.000 -0.352 0.000 1.294 168 F HN -0.103 nan 8.300 nan 0.000 0.583 169 V N 6.261 126.030 119.914 -0.243 0.000 2.638 169 V HA 0.492 4.613 4.120 0.000 0.000 0.306 169 V C -0.458 175.535 176.094 -0.169 0.000 1.052 169 V CA -0.991 61.224 62.300 -0.143 0.000 0.885 169 V CB 1.902 33.770 31.823 0.076 0.000 0.999 169 V HN 0.426 nan 8.190 nan 0.000 0.424 170 K N 2.355 122.634 120.400 -0.201 0.000 2.352 170 K HA 0.961 5.281 4.320 0.000 0.000 0.240 170 K C -0.575 176.085 176.600 0.100 0.000 1.017 170 K CA -0.710 55.547 56.287 -0.051 0.000 0.851 170 K CB 2.750 35.170 32.500 -0.133 0.000 1.261 170 K HN 0.823 nan 8.250 nan 0.000 0.451 171 A N 1.377 124.352 122.820 0.257 0.000 2.475 171 A HA 0.774 5.094 4.320 0.000 0.000 0.301 171 A C -1.213 176.539 177.584 0.279 0.000 1.059 171 A CA -0.710 51.462 52.037 0.225 0.000 0.710 171 A CB 1.064 20.168 19.000 0.174 0.000 1.288 171 A HN 0.507 nan 8.150 nan 0.000 0.408 172 L N 1.257 122.602 121.223 0.203 0.000 2.341 172 L HA 0.582 4.922 4.340 0.000 0.000 0.267 172 L C 0.894 177.789 176.870 0.042 0.000 1.009 172 L CA -0.927 53.933 54.840 0.033 0.000 0.819 172 L CB 2.256 44.224 42.059 -0.153 0.000 1.323 172 L HN 0.921 nan 8.230 nan 0.000 0.425 173 S N 0.387 116.113 115.700 0.044 0.000 2.573 173 S HA 0.030 4.500 4.470 0.000 0.000 0.277 173 S C 0.910 175.521 174.600 0.018 0.000 1.346 173 S CA -0.386 57.841 58.200 0.045 0.000 1.034 173 S CB 0.832 64.068 63.200 0.060 0.000 0.879 173 S HN 0.569 nan 8.310 nan 0.000 0.528 174 I N 1.106 121.678 120.570 0.004 0.000 2.286 174 I HA -0.098 4.072 4.170 0.000 0.000 0.248 174 I C 1.491 177.603 176.117 -0.007 0.000 1.115 174 I CA 1.649 62.940 61.300 -0.016 0.000 1.392 174 I CB -0.628 37.359 38.000 -0.023 0.000 1.065 174 I HN 0.731 nan 8.210 nan 0.000 0.418 175 D N -1.008 119.399 120.400 0.012 0.000 2.183 175 D HA -0.202 4.438 4.640 0.000 0.000 0.203 175 D C 2.028 178.352 176.300 0.039 0.000 0.969 175 D CA 1.316 55.325 54.000 0.015 0.000 0.842 175 D CB -0.344 40.464 40.800 0.014 0.000 0.957 175 D HN 0.579 nan 8.370 nan 0.000 0.484 176 H N 0.181 119.191 119.070 -0.099 0.000 2.299 176 H HA -0.035 4.521 4.556 0.000 0.000 0.302 176 H C 1.970 177.186 175.328 -0.187 0.000 1.078 176 H CA 1.186 57.131 56.048 -0.172 0.000 1.323 176 H CB 0.283 29.893 29.762 -0.254 0.000 1.381 176 H HN 0.078 nan 8.280 nan 0.000 0.498 177 A N 0.202 122.941 122.820 -0.135 0.000 1.948 177 A HA -0.180 4.140 4.320 0.000 0.000 0.220 177 A C 2.258 179.769 177.584 -0.122 0.000 1.177 177 A CA 2.107 54.042 52.037 -0.171 0.000 0.636 177 A CB -0.896 18.078 19.000 -0.044 0.000 0.815 177 A HN 0.669 nan 8.150 nan 0.000 0.449 178 T N -1.884 112.628 114.554 -0.070 0.000 3.206 178 T HA 0.138 4.489 4.350 0.000 0.000 0.253 178 T C 0.724 175.396 174.700 -0.047 0.000 1.042 178 T CA 0.628 62.693 62.100 -0.058 0.000 0.931 178 T CB -0.072 68.773 68.868 -0.038 0.000 1.029 178 T HN 0.579 nan 8.240 nan 0.000 0.564 179 D N 0.945 121.317 120.400 -0.047 0.000 2.363 179 D HA 0.158 4.798 4.640 0.000 0.000 0.220 179 D C 1.807 178.082 176.300 -0.042 0.000 0.994 179 D CA 0.763 54.746 54.000 -0.027 0.000 0.890 179 D CB -0.732 40.071 40.800 0.005 0.000 0.906 179 D HN 0.538 nan 8.370 nan 0.000 0.530 180 G N 0.188 108.945 108.800 -0.071 0.000 2.217 180 G HA2 -0.344 3.616 3.960 0.000 0.000 0.246 180 G HA3 -0.344 3.616 3.960 0.000 0.000 0.246 180 G C 1.030 175.871 174.900 -0.097 0.000 0.990 180 G CA 0.380 45.437 45.100 -0.072 0.000 0.627 180 G HN 0.463 nan 8.290 nan 0.000 0.522 181 E N -0.361 119.768 120.200 -0.119 0.000 2.201 181 E HA 0.238 4.588 4.350 0.000 0.000 0.193 181 E C 0.967 177.381 176.600 -0.309 0.000 0.957 181 E CA 0.337 56.636 56.400 -0.168 0.000 0.858 181 E CB 0.507 30.134 29.700 -0.122 0.000 0.816 181 E HN 0.333 nan 8.360 nan 0.000 0.475 182 V N 3.251 122.958 119.914 -0.345 0.000 2.540 182 V HA -0.026 4.094 4.120 0.000 0.000 0.297 182 V C 0.108 175.946 176.094 -0.427 0.000 1.024 182 V CA 0.787 62.790 62.300 -0.495 0.000 1.105 182 V CB 0.334 31.822 31.823 -0.558 0.000 0.938 182 V HN 0.226 nan 8.190 nan 0.000 0.482 183 M N 6.227 125.519 119.600 -0.512 0.000 2.464 183 M HA 0.542 5.022 4.480 0.000 0.000 0.308 183 M C -1.423 174.616 176.300 -0.435 0.000 1.127 183 M CA -0.764 54.281 55.300 -0.425 0.000 0.913 183 M CB 1.910 34.261 32.600 -0.415 0.000 1.689 183 M HN 0.453 nan 8.290 nan 0.000 0.445 184 L N 4.539 125.562 121.223 -0.333 0.000 2.302 184 L HA 0.494 4.834 4.340 0.000 0.000 0.285 184 L C 0.042 176.732 176.870 -0.300 0.000 1.090 184 L CA -0.526 54.148 54.840 -0.276 0.000 0.866 184 L CB 0.577 42.522 42.059 -0.190 0.000 1.244 184 L HN 0.789 nan 8.230 nan 0.000 0.435 185 A N 2.997 125.624 122.820 -0.320 0.000 2.276 185 A HA 0.417 4.737 4.320 0.000 0.000 0.300 185 A C 0.005 177.481 177.584 -0.179 0.000 1.235 185 A CA -0.405 51.450 52.037 -0.303 0.000 0.867 185 A CB 0.111 18.982 19.000 -0.215 0.000 1.137 185 A HN 0.717 nan 8.150 nan 0.000 0.527 186 Y N 1.130 121.395 120.300 -0.058 0.000 2.481 186 Y HA 0.523 5.073 4.550 0.000 0.000 0.247 186 Y C 0.466 176.350 175.900 -0.026 0.000 1.151 186 Y CA -0.500 57.554 58.100 -0.077 0.000 1.238 186 Y CB -0.310 38.096 38.460 -0.090 0.000 1.179 186 Y HN 0.502 nan 8.280 nan 0.000 0.524 187 S N 1.462 117.213 115.700 0.085 0.000 2.536 187 S HA 0.684 5.154 4.470 0.000 0.000 0.271 187 S C -1.379 173.236 174.600 0.024 0.000 1.134 187 S CA -0.702 57.555 58.200 0.095 0.000 0.897 187 S CB 1.465 64.743 63.200 0.130 0.000 1.094 187 S HN 0.393 nan 8.310 nan 0.000 0.473 188 M N 4.587 124.147 119.600 -0.067 0.000 2.204 188 M HA 0.451 4.931 4.480 0.000 0.000 0.293 188 M C -0.719 175.406 176.300 -0.291 0.000 0.994 188 M CA -0.132 54.982 55.300 -0.310 0.000 0.925 188 M CB 0.879 33.260 32.600 -0.365 0.000 1.577 188 M HN 0.865 nan 8.290 nan 0.000 0.439 189 N N 3.544 122.035 118.700 -0.347 0.000 2.716 189 N HA -0.188 4.553 4.740 0.000 0.000 0.250 189 N C 0.622 176.060 175.510 -0.119 0.000 1.033 189 N CA 1.760 54.678 53.050 -0.220 0.000 0.727 189 N CB -1.400 36.962 38.487 -0.209 0.000 0.950 189 N HN 1.222 nan 8.380 nan 0.000 0.541 190 G N -2.733 106.014 108.800 -0.089 0.000 2.148 190 G HA2 -0.053 3.907 3.960 0.000 0.000 0.254 190 G HA3 -0.053 3.907 3.960 0.000 0.000 0.254 190 G C 0.160 175.053 174.900 -0.012 0.000 0.981 190 G CA 0.879 45.958 45.100 -0.035 0.000 0.670 190 G HN 1.210 nan 8.290 nan 0.000 0.528 191 A N -0.742 122.067 122.820 -0.019 0.000 2.430 191 A HA 0.723 5.043 4.320 0.000 0.000 0.300 191 A C -0.282 177.327 177.584 0.041 0.000 1.124 191 A CA -0.285 51.757 52.037 0.008 0.000 0.766 191 A CB 1.015 20.010 19.000 -0.009 0.000 1.328 191 A HN 0.112 nan 8.150 nan 0.000 0.424 192 D N 0.788 121.233 120.400 0.076 0.000 2.449 192 D HA 0.267 4.907 4.640 0.000 0.000 0.236 192 D C 0.280 176.656 176.300 0.126 0.000 1.149 192 D CA 0.543 54.627 54.000 0.141 0.000 0.878 192 D CB 0.247 41.175 40.800 0.214 0.000 1.198 192 D HN 0.410 nan 8.370 nan 0.000 0.446 193 L N 3.173 124.492 121.223 0.160 0.000 2.540 193 L HA 0.082 4.422 4.340 0.000 0.000 0.276 193 L C -1.844 175.102 176.870 0.127 0.000 1.212 193 L CA -1.338 53.564 54.840 0.104 0.000 0.893 193 L CB -0.289 41.809 42.059 0.065 0.000 1.138 193 L HN 0.157 nan 8.230 nan 0.000 0.491 194 P HA -0.137 nan 4.420 nan 0.000 0.267 194 P C 0.324 177.731 177.300 0.179 0.000 1.200 194 P CA -0.073 63.086 63.100 0.099 0.000 0.772 194 P CB 0.451 32.186 31.700 0.059 0.000 0.855 195 W N 3.204 124.550 121.300 0.076 0.000 2.301 195 W HA -0.194 4.466 4.660 0.000 0.000 0.325 195 W C 1.266 177.949 176.519 0.274 0.000 1.250 195 W CA 1.734 59.186 57.345 0.178 0.000 1.261 195 W CB -0.640 28.887 29.460 0.112 0.000 1.157 195 W HN 0.243 nan 8.180 nan 0.000 0.473 196 L N 0.472 121.985 121.223 0.483 0.000 2.551 196 L HA -0.123 4.217 4.340 0.000 0.000 0.228 196 L C 0.724 177.646 176.870 0.087 0.000 1.153 196 L CA 0.814 55.910 54.840 0.427 0.000 0.851 196 L CB -0.783 41.468 42.059 0.320 0.000 0.959 196 L HN -0.012 nan 8.230 nan 0.000 0.451 197 N N -0.058 118.640 118.700 -0.003 0.000 2.251 197 N HA 0.200 4.940 4.740 0.000 0.000 0.217 197 N C 0.883 176.261 175.510 -0.220 0.000 1.124 197 N CA 0.542 53.497 53.050 -0.159 0.000 0.843 197 N CB 0.929 39.327 38.487 -0.149 0.000 1.024 197 N HN 0.245 nan 8.380 nan 0.000 0.501 198 G N 0.358 108.966 108.800 -0.320 0.000 2.141 198 G HA2 -0.299 3.661 3.960 0.000 0.000 0.164 198 G HA3 -0.299 3.661 3.960 0.000 0.000 0.164 198 G C -0.289 174.332 174.900 -0.465 0.000 1.009 198 G CA -0.725 43.945 45.100 -0.717 0.000 0.677 198 G HN 0.419 nan 8.290 nan 0.000 0.508 199 Y N 2.010 122.093 120.300 -0.363 0.000 2.969 199 Y HA 0.247 4.797 4.550 0.000 0.000 0.339 199 Y C -0.838 174.834 175.900 -0.381 0.000 1.272 199 Y CA 0.438 58.323 58.100 -0.359 0.000 1.577 199 Y CB 0.952 39.146 38.460 -0.443 0.000 1.234 199 Y HN 0.110 nan 8.280 nan 0.000 0.590 200 P HA 0.140 nan 4.420 nan 0.000 0.267 200 P C -1.047 175.858 177.300 -0.659 0.000 1.289 200 P CA 0.378 62.646 63.100 -1.386 0.000 0.866 200 P CB 0.704 31.410 31.700 -1.656 0.000 1.309 201 L N 0.461 121.386 121.223 -0.496 0.000 2.549 201 L HA 0.536 4.876 4.340 0.000 0.000 0.259 201 L C -1.073 175.681 176.870 -0.193 0.000 0.934 201 L CA -0.763 53.926 54.840 -0.252 0.000 0.865 201 L CB 2.258 44.221 42.059 -0.161 0.000 1.352 201 L HN -0.100 nan 8.230 nan 0.000 0.410 202 R N 3.177 123.564 120.500 -0.188 0.000 2.774 202 R HA 0.748 5.088 4.340 0.000 0.000 0.272 202 R C -1.850 174.274 176.300 -0.293 0.000 1.000 202 R CA -1.011 54.958 56.100 -0.218 0.000 0.906 202 R CB 1.486 31.639 30.300 -0.246 0.000 1.227 202 R HN 0.492 nan 8.270 nan 0.000 0.468 203 L N 1.797 122.819 121.223 -0.334 0.000 2.349 203 L HA 0.374 4.715 4.340 0.000 0.000 0.275 203 L C -0.996 175.430 176.870 -0.740 0.000 1.115 203 L CA -0.160 54.361 54.840 -0.532 0.000 0.820 203 L CB 1.647 43.317 42.059 -0.648 0.000 1.135 203 L HN 0.500 nan 8.230 nan 0.000 0.445 204 V N 5.768 125.074 119.914 -1.014 0.000 2.417 204 V HA 0.420 4.540 4.120 0.000 0.000 0.291 204 V C -0.503 174.606 176.094 -1.643 0.000 1.024 204 V CA -0.607 60.667 62.300 -1.710 0.000 0.861 204 V CB 1.823 32.729 31.823 -1.527 0.000 0.985 204 V HN 0.469 nan 8.190 nan 0.000 0.436 205 V N 6.920 125.508 119.914 -2.211 0.000 2.315 205 V HA 0.295 4.415 4.120 0.000 0.000 0.265 205 V C -2.509 173.115 176.094 -0.783 0.000 1.019 205 V CA -1.832 59.733 62.300 -1.224 0.000 0.824 205 V CB 1.159 32.437 31.823 -0.908 0.000 1.072 205 V HN 0.710 nan 8.190 nan 0.000 0.448 206 P HA 0.194 nan 4.420 nan 0.000 0.264 206 P C 1.189 178.192 177.300 -0.495 0.000 1.183 206 P CA 1.524 64.169 63.100 -0.757 0.000 0.763 206 P CB 0.714 31.517 31.700 -1.495 0.000 0.807 207 G N 0.927 109.607 108.800 -0.199 0.000 2.184 207 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 207 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 207 G C -0.297 174.207 174.900 -0.659 0.000 0.975 207 G CA -0.189 44.809 45.100 -0.171 0.000 0.642 207 G HN 0.434 nan 8.290 nan 0.000 0.536 208 Y N -0.307 119.608 120.300 -0.642 0.000 2.420 208 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 208 Y C 0.861 176.564 175.900 -0.328 0.000 1.094 208 Y CA -1.704 56.162 58.100 -0.389 0.000 1.126 208 Y CB 0.716 39.142 38.460 -0.057 0.000 1.217 208 Y HN 0.164 nan 8.280 nan 0.000 0.462 209 Y N 0.409 120.774 120.300 0.108 0.000 2.607 209 Y HA 0.063 4.613 4.550 0.000 0.000 0.348 209 Y C 1.631 177.684 175.900 0.256 0.000 1.261 209 Y CA 1.151 59.446 58.100 0.325 0.000 1.480 209 Y CB 0.514 39.142 38.460 0.279 0.000 1.358 209 Y HN 0.859 nan 8.280 nan 0.000 0.630 210 G N -0.148 108.776 108.800 0.206 0.000 2.509 210 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 210 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 210 G C 1.630 176.533 174.900 0.006 0.000 1.124 210 G CA 1.092 46.081 45.100 -0.184 0.000 0.776 210 G HN 0.718 nan 8.290 nan 0.000 0.547 211 T N -0.128 114.398 114.554 -0.047 0.000 2.778 211 T HA -0.193 4.157 4.350 0.000 0.000 0.269 211 T C 1.956 176.568 174.700 -0.146 0.000 1.050 211 T CA 1.356 63.308 62.100 -0.247 0.000 1.137 211 T CB -0.317 67.953 68.868 -0.997 0.000 0.860 211 T HN 0.443 nan 8.240 nan 0.000 0.468 212 Y N -1.073 119.316 120.300 0.148 0.000 2.516 212 Y HA 0.162 4.712 4.550 0.000 0.000 0.291 212 Y C 0.528 176.439 175.900 0.017 0.000 1.131 212 Y CA -0.306 57.833 58.100 0.064 0.000 1.281 212 Y CB -0.172 38.301 38.460 0.023 0.000 1.013 212 Y HN 0.292 nan 8.280 nan 0.000 0.554 213 W N 1.048 122.293 121.300 -0.092 0.000 1.438 213 W HA 0.374 5.034 4.660 0.000 0.000 0.455 213 W C -0.295 176.102 176.519 -0.203 0.000 0.656 213 W CA -1.198 56.008 57.345 -0.231 0.000 2.049 213 W CB -1.002 28.308 29.460 -0.251 0.000 1.683 213 W HN -0.385 nan 8.180 nan 0.000 0.228 214 V N 3.154 123.068 119.914 0.000 0.000 2.540 214 V HA -0.081 4.039 4.120 0.000 0.000 0.297 214 V C 0.905 176.984 176.094 -0.024 0.000 1.024 214 V CA -0.124 62.217 62.300 0.068 0.000 1.105 214 V CB -0.060 31.819 31.823 0.093 0.000 0.938 214 V HN 0.197 nan 8.190 nan 0.000 0.482 215 K N 3.276 123.652 120.400 -0.039 0.000 2.098 215 K HA 0.444 4.764 4.320 0.000 0.000 0.257 215 K C 0.396 176.938 176.600 -0.097 0.000 0.999 215 K CA -0.736 55.420 56.287 -0.217 0.000 0.924 215 K CB 0.423 32.676 32.500 -0.411 0.000 1.028 215 K HN 0.861 nan 8.250 nan 0.000 0.466 216 H N -0.651 118.414 119.070 -0.008 0.000 2.770 216 H HA -0.179 4.377 4.556 0.000 0.000 0.309 216 H C -0.583 174.833 175.328 0.147 0.000 1.206 216 H CA -0.133 55.926 56.048 0.018 0.000 1.147 216 H CB -1.471 28.326 29.762 0.058 0.000 1.422 216 H HN 0.235 nan 8.280 nan 0.000 0.420 217 L N 2.197 123.530 121.223 0.183 0.000 2.418 217 L HA 0.147 4.487 4.340 0.000 0.000 0.274 217 L C 1.031 178.053 176.870 0.253 0.000 1.135 217 L CA 0.352 55.301 54.840 0.181 0.000 0.870 217 L CB 0.507 42.616 42.059 0.083 0.000 1.154 217 L HN 0.510 nan 8.230 nan 0.000 0.462 218 N N 2.879 121.647 118.700 0.114 0.000 2.118 218 N HA 0.098 4.839 4.740 0.000 0.000 0.226 218 N C -0.444 175.009 175.510 -0.094 0.000 1.305 218 N CA -0.181 52.826 53.050 -0.073 0.000 0.890 218 N CB 0.375 38.738 38.487 -0.206 0.000 1.118 218 N HN 0.674 nan 8.380 nan 0.000 0.511 219 E N 0.739 120.914 120.200 -0.041 0.000 2.281 219 E HA 0.448 4.798 4.350 0.000 0.000 0.266 219 E C -1.506 175.019 176.600 -0.126 0.000 0.893 219 E CA -0.458 55.892 56.400 -0.084 0.000 0.798 219 E CB 1.569 31.226 29.700 -0.072 0.000 1.245 219 E HN 0.133 nan 8.360 nan 0.000 0.410 220 I N 3.547 124.006 120.570 -0.185 0.000 2.418 220 I HA 0.346 4.516 4.170 0.000 0.000 0.287 220 I C -0.765 175.160 176.117 -0.320 0.000 1.008 220 I CA -0.582 60.513 61.300 -0.342 0.000 1.104 220 I CB 2.249 40.086 38.000 -0.271 0.000 1.264 220 I HN 0.406 nan 8.210 nan 0.000 0.438 221 T N 5.256 119.568 114.554 -0.404 0.000 2.840 221 T HA 0.386 4.736 4.350 0.000 0.000 0.287 221 T C -0.225 174.294 174.700 -0.301 0.000 0.991 221 T CA -0.489 61.439 62.100 -0.287 0.000 0.964 221 T CB 1.978 70.702 68.868 -0.240 0.000 0.954 221 T HN 0.122 nan 8.240 nan 0.000 0.438 222 V N 5.625 125.412 119.914 -0.211 0.000 2.461 222 V HA 0.522 4.642 4.120 0.000 0.000 0.275 222 V C 0.348 176.371 176.094 -0.118 0.000 1.047 222 V CA -0.555 61.643 62.300 -0.171 0.000 0.955 222 V CB 0.284 32.031 31.823 -0.127 0.000 0.988 222 V HN 0.819 nan 8.190 nan 0.000 0.471 223 I N 1.362 121.874 120.570 -0.098 0.000 2.892 223 I HA 0.671 4.841 4.170 0.000 0.000 0.306 223 I C 0.051 176.155 176.117 -0.022 0.000 1.078 223 I CA -0.866 60.405 61.300 -0.048 0.000 1.032 223 I CB 2.448 40.434 38.000 -0.024 0.000 1.229 223 I HN 0.547 nan 8.210 nan 0.000 0.435 224 D N 2.039 122.436 120.400 -0.004 0.000 2.427 224 D HA 0.175 4.815 4.640 0.000 0.000 0.224 224 D C -0.155 176.155 176.300 0.017 0.000 1.157 224 D CA -0.183 53.819 54.000 0.002 0.000 0.828 224 D CB 0.030 40.830 40.800 -0.001 0.000 0.974 224 D HN 0.779 nan 8.370 nan 0.000 0.498 225 K N -1.544 118.875 120.400 0.031 0.000 2.499 225 K HA 0.416 4.736 4.320 0.000 0.000 0.277 225 K C -0.811 175.830 176.600 0.070 0.000 1.025 225 K CA -1.029 55.285 56.287 0.044 0.000 0.900 225 K CB 1.429 33.956 32.500 0.044 0.000 1.494 225 K HN -0.119 nan 8.250 nan 0.000 0.442 226 E N 0.984 121.227 120.200 0.072 0.000 2.316 226 E HA 0.068 4.418 4.350 0.000 0.000 0.275 226 E C -1.147 175.541 176.600 0.146 0.000 1.029 226 E CA -0.637 55.825 56.400 0.103 0.000 0.871 226 E CB 0.443 30.188 29.700 0.075 0.000 1.022 226 E HN 0.414 nan 8.360 nan 0.000 0.418 227 F N 4.127 124.090 119.950 0.022 0.000 2.495 227 F HA 0.070 4.597 4.527 0.000 0.000 0.365 227 F C 0.530 176.349 175.800 0.032 0.000 1.090 227 F CA 0.016 58.029 58.000 0.022 0.000 1.235 227 F CB 0.973 39.987 39.000 0.023 0.000 1.119 227 F HN 0.478 nan 8.300 nan 0.000 0.562 228 D N 3.661 123.700 120.400 -0.603 0.000 2.462 228 D HA 0.199 4.839 4.640 0.000 0.000 0.221 228 D C 0.719 176.624 176.300 -0.658 0.000 1.173 228 D CA 0.057 53.775 54.000 -0.469 0.000 0.831 228 D CB -0.125 40.537 40.800 -0.229 0.000 1.001 228 D HN 0.658 nan 8.370 nan 0.000 0.499 229 G N 0.092 108.040 108.800 -1.420 0.000 2.484 229 G HA2 -0.050 3.910 3.960 0.000 0.000 0.235 229 G HA3 -0.050 3.910 3.960 0.000 0.000 0.235 229 G C 0.811 175.580 174.900 -0.218 0.000 1.282 229 G CA -0.487 44.172 45.100 -0.734 0.000 0.857 229 G HN 0.231 nan 8.290 nan 0.000 0.571 230 F N 0.727 120.552 119.950 -0.208 0.000 2.115 230 F HA -0.178 4.349 4.527 0.000 0.000 0.300 230 F C 1.944 177.590 175.800 -0.257 0.000 1.092 230 F CA 1.758 59.586 58.000 -0.286 0.000 1.245 230 F CB -0.116 38.612 39.000 -0.454 0.000 0.995 230 F HN 0.559 nan 8.300 nan 0.000 0.481 231 W N -0.681 120.625 121.300 0.009 0.000 2.937 231 W HA -0.062 4.599 4.660 0.000 0.000 0.245 231 W C 1.844 178.327 176.519 -0.060 0.000 1.306 231 W CA 0.011 57.321 57.345 -0.058 0.000 1.470 231 W CB -0.148 29.295 29.460 -0.029 0.000 1.132 231 W HN 0.017 nan 8.180 nan 0.000 0.675 232 M N -0.841 118.821 119.600 0.104 0.000 2.800 232 M HA 0.077 4.557 4.480 0.000 0.000 0.257 232 M C 2.034 178.331 176.300 -0.006 0.000 1.309 232 M CA 0.974 56.338 55.300 0.105 0.000 1.202 232 M CB -1.077 31.652 32.600 0.216 0.000 1.273 232 M HN -0.067 nan 8.290 nan 0.000 0.528 233 K N -0.135 120.194 120.400 -0.117 0.000 2.116 233 K HA -0.050 4.270 4.320 0.000 0.000 0.203 233 K C 1.259 177.756 176.600 -0.171 0.000 1.052 233 K CA 1.559 57.769 56.287 -0.127 0.000 0.952 233 K CB 0.394 32.806 32.500 -0.146 0.000 0.729 233 K HN 0.219 nan 8.250 nan 0.000 0.446 234 T N -0.179 114.162 114.554 -0.356 0.000 3.098 234 T HA 0.296 4.647 4.350 0.000 0.000 0.246 234 T C 0.347 174.766 174.700 -0.467 0.000 0.983 234 T CA 0.160 62.002 62.100 -0.430 0.000 1.094 234 T CB 0.433 68.971 68.868 -0.550 0.000 1.035 234 T HN 0.260 nan 8.240 nan 0.000 0.456 235 A N 0.249 122.663 122.820 -0.677 0.000 2.287 235 A HA 0.572 4.892 4.320 0.000 0.000 0.273 235 A C -0.350 177.234 177.584 0.001 0.000 1.091 235 A CA -0.362 51.455 52.037 -0.366 0.000 0.817 235 A CB -0.395 18.427 19.000 -0.297 0.000 1.069 235 A HN 0.518 nan 8.150 nan 0.000 0.492 236 Y N -1.507 118.880 120.300 0.145 0.000 3.929 236 Y HA -0.176 4.374 4.550 0.000 0.000 0.225 236 Y C 0.758 176.698 175.900 0.067 0.000 1.200 236 Y CA 0.936 59.072 58.100 0.060 0.000 1.791 236 Y CB -1.595 36.837 38.460 -0.048 0.000 1.561 236 Y HN 0.621 nan 8.280 nan 0.000 0.657 237 R N 1.347 121.983 120.500 0.227 0.000 2.404 237 R HA 0.717 5.057 4.340 0.000 0.000 0.291 237 R C 0.440 176.872 176.300 0.220 0.000 1.025 237 R CA -0.541 55.658 56.100 0.165 0.000 0.991 237 R CB 1.351 31.696 30.300 0.074 0.000 1.053 237 R HN 0.486 nan 8.270 nan 0.000 0.479 238 I N -0.788 119.876 120.570 0.157 0.000 2.846 238 I HA 0.565 4.735 4.170 0.000 0.000 0.307 238 I C -2.548 173.618 176.117 0.082 0.000 1.053 238 I CA -3.373 58.010 61.300 0.138 0.000 1.050 238 I CB 2.188 40.266 38.000 0.131 0.000 1.239 238 I HN 0.206 nan 8.210 nan 0.000 0.439 239 P HA 0.020 nan 4.420 nan 0.000 0.266 239 P C -0.799 176.534 177.300 0.054 0.000 1.195 239 P CA 0.205 63.336 63.100 0.052 0.000 0.768 239 P CB 0.343 32.073 31.700 0.051 0.000 0.838 240 D N 2.737 123.165 120.400 0.048 0.000 2.845 240 D HA 0.052 4.692 4.640 0.000 0.000 0.235 240 D C -0.386 175.937 176.300 0.038 0.000 1.158 240 D CA -0.090 53.937 54.000 0.045 0.000 0.990 240 D CB -1.142 39.683 40.800 0.041 0.000 1.094 240 D HN 0.301 nan 8.370 nan 0.000 0.486 241 N N -1.426 117.298 118.700 0.040 0.000 2.774 241 N HA 0.413 5.153 4.740 0.000 0.000 0.264 241 N C 0.655 176.184 175.510 0.031 0.000 1.415 241 N CA -0.495 52.574 53.050 0.033 0.000 0.815 241 N CB 0.684 39.191 38.487 0.033 0.000 1.514 241 N HN -0.153 nan 8.380 nan 0.000 0.523 242 A N -0.292 122.542 122.820 0.022 0.000 1.933 242 A HA -0.122 4.198 4.320 0.000 0.000 0.218 242 A C 1.991 179.588 177.584 0.022 0.000 1.175 242 A CA 1.960 54.007 52.037 0.016 0.000 0.628 242 A CB -1.305 17.697 19.000 0.004 0.000 0.814 242 A HN 1.026 nan 8.150 nan 0.000 0.444 243 C N -2.983 116.334 119.300 0.028 0.000 2.618 243 C HA 0.606 5.066 4.460 0.000 0.000 0.264 243 C C 1.585 176.604 174.990 0.047 0.000 1.334 243 C CA -0.277 58.762 59.018 0.034 0.000 1.731 243 C CB -1.277 26.484 27.740 0.035 0.000 1.852 243 C HN 1.934 nan 8.230 nan 0.000 0.566 244 A N 0.047 122.897 122.820 0.050 0.000 2.560 244 A HA -0.087 4.233 4.320 0.000 0.000 0.299 244 A C 0.397 178.013 177.584 0.052 0.000 1.484 244 A CA 0.986 53.057 52.037 0.057 0.000 0.749 244 A CB -2.701 16.341 19.000 0.069 0.000 1.072 244 A HN 2.219 nan 8.150 nan 0.000 0.426 245 C N -1.413 117.923 119.300 0.061 0.000 3.239 245 C HA 0.984 5.444 4.460 0.000 0.000 0.317 245 C C -0.094 174.964 174.990 0.115 0.000 1.310 245 C CA 0.322 59.390 59.018 0.085 0.000 1.371 245 C CB 1.422 29.218 27.740 0.093 0.000 1.714 245 C HN 1.965 nan 8.230 nan 0.000 0.473 246 T N -1.706 112.965 114.554 0.195 0.000 2.887 246 T HA 0.571 4.921 4.350 0.000 0.000 0.292 246 T C -0.622 174.216 174.700 0.230 0.000 1.087 246 T CA -0.323 61.900 62.100 0.205 0.000 1.009 246 T CB 1.506 70.518 68.868 0.241 0.000 1.203 246 T HN 1.175 nan 8.240 nan 0.000 0.518 247 E N 1.656 121.921 120.200 0.107 0.000 2.465 247 E HA 0.143 4.493 4.350 0.000 0.000 0.260 247 E C -2.205 174.300 176.600 -0.159 0.000 0.980 247 E CA -1.479 54.918 56.400 -0.005 0.000 0.927 247 E CB 0.003 29.681 29.700 -0.036 0.000 0.934 247 E HN 0.264 nan 8.360 nan 0.000 0.459 248 P HA -0.052 nan 4.420 nan 0.000 0.261 248 P C 0.326 177.047 177.300 -0.964 0.000 1.173 248 P CA 1.496 63.888 63.100 -1.180 0.000 0.760 248 P CB 0.437 31.633 31.700 -0.840 0.000 0.783 249 G N 1.886 109.871 108.800 -1.357 0.000 2.179 249 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 249 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 249 G C -0.006 174.802 174.900 -0.153 0.000 0.977 249 G CA -0.128 44.671 45.100 -0.501 0.000 0.641 249 G HN 0.544 nan 8.290 nan 0.000 0.533 250 K N 0.400 120.764 120.400 -0.061 0.000 2.259 250 K HA 0.725 5.045 4.320 0.000 0.000 0.252 250 K C 0.238 176.957 176.600 0.199 0.000 0.936 250 K CA -0.084 56.245 56.287 0.070 0.000 0.810 250 K CB 2.198 34.714 32.500 0.028 0.000 1.143 250 K HN 0.446 nan 8.250 nan 0.000 0.427 251 A N 3.639 126.535 122.820 0.127 0.000 2.340 251 A HA 0.430 4.750 4.320 0.000 0.000 0.268 251 A C -2.049 175.585 177.584 0.082 0.000 1.100 251 A CA -1.200 50.901 52.037 0.107 0.000 0.803 251 A CB -0.312 18.727 19.000 0.065 0.000 1.043 251 A HN 0.463 nan 8.150 nan 0.000 0.488 252 P HA 0.141 nan 4.420 nan 0.000 0.274 252 P C 0.741 178.064 177.300 0.038 0.000 1.231 252 P CA 0.124 63.255 63.100 0.053 0.000 0.790 252 P CB 0.773 32.499 31.700 0.044 0.000 0.951 253 T N -1.405 113.170 114.554 0.035 0.000 3.043 253 T HA 0.327 4.677 4.350 0.000 0.000 0.263 253 T C 0.706 175.420 174.700 0.024 0.000 1.094 253 T CA 0.440 62.556 62.100 0.026 0.000 1.127 253 T CB -0.085 68.797 68.868 0.024 0.000 0.905 253 T HN 0.645 nan 8.240 nan 0.000 0.490 254 A N 1.067 123.904 122.820 0.028 0.000 2.520 254 A HA 0.713 5.033 4.320 0.000 0.000 0.298 254 A C -0.160 177.444 177.584 0.033 0.000 1.051 254 A CA -0.619 51.435 52.037 0.027 0.000 0.690 254 A CB 1.646 20.662 19.000 0.027 0.000 1.281 254 A HN 0.545 nan 8.150 nan 0.000 0.402 255 T N -0.967 113.607 114.554 0.034 0.000 2.901 255 T HA 0.838 5.188 4.350 0.000 0.000 0.293 255 T C -0.329 174.402 174.700 0.052 0.000 1.084 255 T CA -0.283 61.843 62.100 0.045 0.000 1.008 255 T CB 1.176 70.069 68.868 0.042 0.000 1.170 255 T HN 1.592 nan 8.240 nan 0.000 0.509 256 I N -2.681 117.931 120.570 0.070 0.000 3.074 256 I HA 0.741 4.911 4.170 0.000 0.000 0.310 256 I C -3.205 172.981 176.117 0.114 0.000 1.153 256 I CA -3.480 57.870 61.300 0.084 0.000 0.993 256 I CB 1.961 40.011 38.000 0.082 0.000 1.237 256 I HN 0.329 nan 8.210 nan 0.000 0.443 257 P HA 0.158 nan 4.420 nan 0.000 0.266 257 P C -0.051 177.377 177.300 0.215 0.000 1.195 257 P CA 0.120 63.343 63.100 0.205 0.000 0.768 257 P CB 0.520 32.386 31.700 0.276 0.000 0.838 258 I N 2.962 123.657 120.570 0.209 0.000 2.948 258 I HA -0.100 4.070 4.170 0.000 0.000 0.290 258 I C 1.181 177.498 176.117 0.334 0.000 1.226 258 I CA 0.824 62.233 61.300 0.181 0.000 1.413 258 I CB 0.285 38.285 38.000 0.001 0.000 1.352 258 I HN 0.584 nan 8.210 nan 0.000 0.597 259 N N 5.598 124.430 118.700 0.221 0.000 2.451 259 N HA 0.189 4.929 4.740 0.000 0.000 0.143 259 N C -0.733 174.488 175.510 -0.481 0.000 1.871 259 N CA -0.774 52.221 53.050 -0.093 0.000 1.327 259 N CB 0.451 38.871 38.487 -0.112 0.000 1.276 259 N HN 0.356 nan 8.380 nan 0.000 0.483 260 R N 0.423 120.547 120.500 -0.626 0.000 2.594 260 R HA 0.271 4.612 4.340 0.000 0.000 0.272 260 R C -0.286 175.980 176.300 -0.057 0.000 1.074 260 R CA -0.363 55.425 56.100 -0.521 0.000 1.105 260 R CB 0.166 30.324 30.300 -0.236 0.000 1.008 260 R HN 0.314 nan 8.270 nan 0.000 0.472 261 F N 1.783 121.609 119.950 -0.207 0.000 2.595 261 F HA -0.084 4.443 4.527 0.000 0.000 0.359 261 F C 1.262 177.091 175.800 0.048 0.000 1.147 261 F CA -0.300 57.556 58.000 -0.240 0.000 1.341 261 F CB -0.074 38.881 39.000 -0.074 0.000 1.104 261 F HN 0.514 nan 8.300 nan 0.000 0.603 262 D N -0.081 120.506 120.400 0.312 0.000 2.423 262 D HA 0.354 4.994 4.640 0.000 0.000 0.255 262 D C -0.617 175.690 176.300 0.012 0.000 1.174 262 D CA -0.595 53.496 54.000 0.153 0.000 1.008 262 D CB 0.336 41.212 40.800 0.126 0.000 1.101 262 D HN 0.145 nan 8.370 nan 0.000 0.516 263 V N 0.547 120.428 119.914 -0.055 0.000 2.521 263 V HA 0.256 4.376 4.120 0.000 0.000 0.286 263 V C 0.697 176.601 176.094 -0.316 0.000 1.034 263 V CA -0.011 62.190 62.300 -0.165 0.000 1.045 263 V CB -0.189 31.564 31.823 -0.116 0.000 0.974 263 V HN 0.389 nan 8.190 nan 0.000 0.480 264 R N 3.028 123.190 120.500 -0.563 0.000 2.837 264 R HA 0.810 5.151 4.340 0.000 0.000 0.271 264 R C -0.810 175.184 176.300 -0.510 0.000 0.993 264 R CA -0.584 55.137 56.100 -0.631 0.000 0.931 264 R CB 2.415 32.201 30.300 -0.857 0.000 1.206 264 R HN 0.824 nan 8.270 nan 0.000 0.474 265 S N 0.683 116.063 115.700 -0.533 0.000 2.550 265 S HA 0.737 5.207 4.470 0.000 0.000 0.270 265 S C -1.254 173.035 174.600 -0.519 0.000 1.145 265 S CA -0.862 57.178 58.200 -0.267 0.000 0.852 265 S CB 1.383 64.515 63.200 -0.112 0.000 1.119 265 S HN 0.395 nan 8.310 nan 0.000 0.465 266 F N 0.212 120.283 119.950 0.201 0.000 2.601 266 F HA 0.570 5.097 4.527 0.000 0.000 0.309 266 F C -0.439 175.577 175.800 0.360 0.000 1.089 266 F CA -1.022 57.114 58.000 0.226 0.000 0.940 266 F CB 1.635 40.761 39.000 0.211 0.000 1.273 266 F HN 0.546 nan 8.300 nan 0.000 0.450 267 I N 1.733 122.625 120.570 0.537 0.000 2.325 267 I HA 0.194 4.364 4.170 0.000 0.000 0.291 267 I C 0.891 177.196 176.117 0.313 0.000 1.019 267 I CA -0.053 61.481 61.300 0.390 0.000 1.302 267 I CB 1.489 39.708 38.000 0.365 0.000 1.401 267 I HN 0.849 nan 8.210 nan 0.000 0.485 268 T N 0.240 114.837 114.554 0.071 0.000 3.014 268 T HA -0.020 4.330 4.350 0.000 0.000 0.250 268 T C 1.200 175.906 174.700 0.010 0.000 1.060 268 T CA 0.055 62.159 62.100 0.008 0.000 1.040 268 T CB -0.104 68.640 68.868 -0.208 0.000 0.971 268 T HN 0.649 nan 8.240 nan 0.000 0.497 269 N N 2.063 120.759 118.700 -0.007 0.000 2.280 269 N HA 0.084 4.824 4.740 0.000 0.000 0.192 269 N C 0.248 175.786 175.510 0.046 0.000 1.109 269 N CA 0.140 53.187 53.050 -0.005 0.000 0.855 269 N CB 0.368 38.827 38.487 -0.047 0.000 0.974 269 N HN 0.538 nan 8.380 nan 0.000 0.482 270 V N -3.520 116.451 119.914 0.095 0.000 3.007 270 V HA 0.680 4.800 4.120 0.000 0.000 0.311 270 V C -0.758 175.418 176.094 0.136 0.000 1.120 270 V CA -1.061 61.298 62.300 0.099 0.000 0.980 270 V CB 2.159 34.029 31.823 0.079 0.000 1.033 270 V HN 0.011 nan 8.190 nan 0.000 0.429 271 E N 0.946 121.208 120.200 0.104 0.000 2.423 271 E HA 0.342 4.692 4.350 0.000 0.000 0.269 271 E C -0.869 175.761 176.600 0.050 0.000 0.948 271 E CA -1.086 55.364 56.400 0.082 0.000 0.802 271 E CB 1.722 31.480 29.700 0.097 0.000 1.339 271 E HN 0.876 nan 8.360 nan 0.000 0.445 272 N N 0.455 119.171 118.700 0.027 0.000 2.292 272 N HA -0.132 4.608 4.740 0.000 0.000 0.258 272 N C 0.613 176.140 175.510 0.028 0.000 1.261 272 N CA 1.756 54.819 53.050 0.023 0.000 0.845 272 N CB 0.391 38.887 38.487 0.015 0.000 1.064 272 N HN 0.781 nan 8.380 nan 0.000 0.471 273 G N 1.661 110.478 108.800 0.028 0.000 2.184 273 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 273 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 273 G C 0.287 175.205 174.900 0.031 0.000 0.975 273 G CA 0.442 45.558 45.100 0.027 0.000 0.642 273 G HN 1.009 nan 8.290 nan 0.000 0.536 274 A N 0.225 123.068 122.820 0.037 0.000 2.483 274 A HA 0.608 4.928 4.320 0.000 0.000 0.238 274 A C 1.036 178.642 177.584 0.036 0.000 1.070 274 A CA 1.060 53.119 52.037 0.038 0.000 0.770 274 A CB 0.258 19.286 19.000 0.046 0.000 1.008 274 A HN 1.977 nan 8.150 nan 0.000 0.497 275 S N 0.622 116.340 115.700 0.031 0.000 2.499 275 S HA 0.617 5.088 4.470 0.000 0.000 0.279 275 S C -0.149 174.468 174.600 0.027 0.000 1.219 275 S CA 0.006 58.224 58.200 0.029 0.000 1.062 275 S CB 0.792 64.006 63.200 0.023 0.000 0.978 275 S HN 1.955 nan 8.310 nan 0.000 0.489 276 V N 0.063 119.994 119.914 0.029 0.000 3.040 276 V HA 0.688 4.808 4.120 0.000 0.000 0.312 276 V C -0.606 175.499 176.094 0.019 0.000 1.115 276 V CA -1.325 60.987 62.300 0.021 0.000 0.998 276 V CB 1.648 33.480 31.823 0.017 0.000 1.042 276 V HN 1.039 nan 8.190 nan 0.000 0.433 277 K N 2.651 123.058 120.400 0.012 0.000 2.276 277 K HA 0.724 5.044 4.320 0.000 0.000 0.285 277 K C 0.361 176.965 176.600 0.007 0.000 1.062 277 K CA 0.149 56.442 56.287 0.011 0.000 0.918 277 K CB 1.008 33.513 32.500 0.008 0.000 1.055 277 K HN 1.362 nan 8.250 nan 0.000 0.477 278 A N 3.579 126.408 122.820 0.014 0.000 2.587 278 A HA 0.414 4.734 4.320 0.000 0.000 0.233 278 A C 0.818 178.402 177.584 0.000 0.000 1.049 278 A CA 1.003 53.047 52.037 0.011 0.000 0.754 278 A CB -0.591 18.426 19.000 0.029 0.000 0.977 278 A HN 1.129 nan 8.150 nan 0.000 0.509 279 G N 1.122 109.915 108.800 -0.012 0.000 2.295 279 G HA2 0.074 4.035 3.960 0.000 0.000 0.195 279 G HA3 0.074 4.035 3.960 0.000 0.000 0.195 279 G C -0.857 174.029 174.900 -0.023 0.000 1.269 279 G CA -0.378 44.715 45.100 -0.012 0.000 1.170 279 G HN 0.815 nan 8.290 nan 0.000 0.511 280 E N 0.443 120.635 120.200 -0.013 0.000 2.217 280 E HA 0.445 4.796 4.350 0.000 0.000 0.279 280 E C -0.209 176.386 176.600 -0.009 0.000 1.068 280 E CA -0.056 56.337 56.400 -0.011 0.000 0.882 280 E CB 1.492 31.191 29.700 -0.001 0.000 1.039 280 E HN 0.502 nan 8.360 nan 0.000 0.418 281 V N 6.511 126.416 119.914 -0.014 0.000 2.357 281 V HA 0.244 4.364 4.120 0.000 0.000 0.284 281 V C -2.241 173.862 176.094 0.015 0.000 1.018 281 V CA -2.104 60.192 62.300 -0.007 0.000 0.841 281 V CB 1.669 33.476 31.823 -0.027 0.000 0.991 281 V HN 0.439 nan 8.190 nan 0.000 0.437 282 P HA 0.400 nan 4.420 nan 0.000 0.282 282 P C -0.884 176.441 177.300 0.041 0.000 1.262 282 P CA -0.039 63.081 63.100 0.034 0.000 0.773 282 P CB 0.640 32.350 31.700 0.017 0.000 0.879 283 L N 4.389 125.663 121.223 0.084 0.000 2.354 283 L HA 0.733 5.073 4.340 0.000 0.000 0.269 283 L C 0.646 177.508 176.870 -0.014 0.000 1.005 283 L CA -0.816 54.082 54.840 0.098 0.000 0.819 283 L CB 2.113 44.325 42.059 0.256 0.000 1.311 283 L HN 0.417 nan 8.230 nan 0.000 0.423 284 R N 0.752 121.065 120.500 -0.313 0.000 2.734 284 R HA 0.947 5.287 4.340 0.000 0.000 0.271 284 R C -0.799 174.773 176.300 -1.214 0.000 1.021 284 R CA -0.791 54.837 56.100 -0.788 0.000 0.893 284 R CB 2.151 32.214 30.300 -0.395 0.000 1.244 284 R HN 0.705 nan 8.270 nan 0.000 0.464 285 G N 0.642 108.414 108.800 -1.714 0.000 2.435 285 G HA2 0.455 4.416 3.960 0.000 0.000 0.296 285 G HA3 0.455 4.416 3.960 0.000 0.000 0.296 285 G C -1.417 172.966 174.900 -0.861 0.000 1.240 285 G CA -0.556 43.872 45.100 -1.121 0.000 0.872 285 G HN 0.834 nan 8.290 nan 0.000 0.480 286 I N -2.814 117.633 120.570 -0.204 0.000 3.042 286 I HA 0.962 5.132 4.170 0.000 0.000 0.310 286 I C -0.345 176.000 176.117 0.381 0.000 1.117 286 I CA -1.423 59.904 61.300 0.045 0.000 1.003 286 I CB 2.186 40.021 38.000 -0.275 0.000 1.228 286 I HN 1.268 nan 8.210 nan 0.000 0.443 287 A N 2.909 125.953 122.820 0.373 0.000 2.594 287 A HA 0.932 5.252 4.320 0.000 0.000 0.295 287 A C -1.268 176.577 177.584 0.436 0.000 1.071 287 A CA -0.522 51.694 52.037 0.299 0.000 0.685 287 A CB 1.677 20.805 19.000 0.213 0.000 1.285 287 A HN 1.139 nan 8.150 nan 0.000 0.405 288 F N -0.184 119.877 119.950 0.185 0.000 2.773 288 F HA 0.863 5.390 4.527 0.000 0.000 0.314 288 F C -1.041 174.862 175.800 0.172 0.000 1.160 288 F CA -0.429 57.707 58.000 0.226 0.000 0.920 288 F CB 1.232 40.437 39.000 0.342 0.000 1.323 288 F HN 0.770 nan 8.300 nan 0.000 0.457 289 D N -0.467 120.197 120.400 0.440 0.000 3.103 289 D HA 0.287 4.927 4.640 0.000 0.000 0.337 289 D C 0.416 177.069 176.300 0.587 0.000 1.356 289 D CA -0.128 54.081 54.000 0.349 0.000 0.951 289 D CB 0.879 41.824 40.800 0.242 0.000 1.438 289 D HN 0.914 nan 8.370 nan 0.000 0.562 290 G N -1.820 107.271 108.800 0.485 0.000 2.956 290 G HA2 0.380 4.340 3.960 0.000 0.000 0.207 290 G HA3 0.380 4.340 3.960 0.000 0.000 0.207 290 G C 1.085 176.062 174.900 0.128 0.000 1.162 290 G CA 0.502 45.823 45.100 0.369 0.000 0.796 290 G HN 1.372 nan 8.290 nan 0.000 0.527 291 G N -1.345 107.468 108.800 0.022 0.000 2.154 291 G HA2 -0.257 3.703 3.960 0.000 0.000 0.186 291 G HA3 -0.257 3.703 3.960 0.000 0.000 0.186 291 G C 0.654 175.226 174.900 -0.546 0.000 1.000 291 G CA 0.282 45.107 45.100 -0.459 0.000 0.664 291 G HN 0.381 nan 8.290 nan 0.000 0.513 292 Y N 0.607 120.884 120.300 -0.039 0.000 2.475 292 Y HA 0.414 4.964 4.550 0.000 0.000 0.289 292 Y C 1.860 177.737 175.900 -0.038 0.000 1.121 292 Y CA 1.167 59.246 58.100 -0.036 0.000 1.257 292 Y CB 0.519 38.976 38.460 -0.006 0.000 1.026 292 Y HN 1.217 nan 8.280 nan 0.000 0.555 293 G N 0.814 109.666 108.800 0.087 0.000 3.233 293 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 293 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 293 G C -0.998 173.953 174.900 0.085 0.000 1.153 293 G CA -1.165 43.973 45.100 0.063 0.000 0.853 293 G HN -0.036 nan 8.290 nan 0.000 0.582 294 I N 3.062 123.683 120.570 0.084 0.000 2.452 294 I HA 0.171 4.341 4.170 0.000 0.000 0.287 294 I C 1.787 177.927 176.117 0.038 0.000 1.079 294 I CA 0.319 61.659 61.300 0.066 0.000 1.387 294 I CB 0.462 38.518 38.000 0.093 0.000 1.404 294 I HN 0.607 nan 8.210 nan 0.000 0.522 295 T N 5.780 120.339 114.554 0.009 0.000 2.894 295 T HA -0.030 4.320 4.350 0.000 0.000 0.258 295 T C 0.538 175.227 174.700 -0.020 0.000 1.043 295 T CA 0.864 62.961 62.100 -0.006 0.000 1.141 295 T CB 0.135 68.989 68.868 -0.024 0.000 0.873 295 T HN 0.755 nan 8.240 nan 0.000 0.449 296 Q N -0.742 119.029 119.800 -0.047 0.000 2.578 296 Q HA 0.627 4.967 4.340 0.000 0.000 0.284 296 Q C -2.079 173.841 176.000 -0.133 0.000 0.960 296 Q CA -0.963 54.795 55.803 -0.074 0.000 0.809 296 Q CB 1.503 30.190 28.738 -0.085 0.000 1.462 296 Q HN -0.015 nan 8.270 nan 0.000 0.392 297 V N 1.393 121.196 119.914 -0.184 0.000 2.531 297 V HA 0.759 4.879 4.120 0.000 0.000 0.301 297 V C -0.792 175.105 176.094 -0.328 0.000 1.034 297 V CA -0.537 61.556 62.300 -0.344 0.000 0.865 297 V CB 1.941 33.408 31.823 -0.593 0.000 0.995 297 V HN 0.842 nan 8.190 nan 0.000 0.424 298 S N 3.118 118.633 115.700 -0.309 0.000 2.549 298 S HA 0.816 5.286 4.470 0.000 0.000 0.297 298 S C -0.530 174.088 174.600 0.030 0.000 1.115 298 S CA -0.590 57.531 58.200 -0.132 0.000 1.059 298 S CB 1.998 65.077 63.200 -0.201 0.000 1.046 298 S HN 0.481 nan 8.310 nan 0.000 0.506 299 V N 1.844 121.853 119.914 0.159 0.000 2.656 299 V HA 0.715 4.835 4.120 0.000 0.000 0.307 299 V C -0.216 175.907 176.094 0.048 0.000 1.051 299 V CA -0.621 61.732 62.300 0.088 0.000 0.893 299 V CB 2.027 33.793 31.823 -0.095 0.000 0.999 299 V HN 0.804 nan 8.190 nan 0.000 0.426 300 S N 2.275 117.841 115.700 -0.223 0.000 2.536 300 S HA 0.786 5.256 4.470 0.000 0.000 0.298 300 S C 0.358 174.789 174.600 -0.282 0.000 1.083 300 S CA 0.253 58.139 58.200 -0.523 0.000 0.995 300 S CB 1.966 64.392 63.200 -1.291 0.000 1.058 300 S HN 1.107 nan 8.310 nan 0.000 0.488 301 A N 2.498 125.185 122.820 -0.223 0.000 2.538 301 A HA 0.336 4.656 4.320 0.000 0.000 0.269 301 A C 0.043 177.613 177.584 -0.023 0.000 1.231 301 A CA -0.003 51.966 52.037 -0.113 0.000 0.948 301 A CB -0.044 18.863 19.000 -0.155 0.000 1.110 301 A HN 0.788 nan 8.150 nan 0.000 0.529 302 D N -2.155 118.163 120.400 -0.137 0.000 2.895 302 D HA 0.434 5.074 4.640 0.000 0.000 0.350 302 D C 0.425 176.628 176.300 -0.162 0.000 1.389 302 D CA 0.044 53.986 54.000 -0.097 0.000 0.812 302 D CB -0.328 40.420 40.800 -0.085 0.000 1.164 302 D HN 0.829 nan 8.370 nan 0.000 0.455 303 A N -0.145 122.572 122.820 -0.173 0.000 2.832 303 A HA 0.114 4.434 4.320 0.000 0.000 0.280 303 A C 1.714 179.175 177.584 -0.206 0.000 1.464 303 A CA 1.265 53.211 52.037 -0.153 0.000 0.804 303 A CB -2.033 16.916 19.000 -0.085 0.000 1.020 303 A HN 1.709 nan 8.150 nan 0.000 0.563 304 G N -1.976 106.556 108.800 -0.448 0.000 2.176 304 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 304 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 304 G C 0.757 175.467 174.900 -0.317 0.000 0.979 304 G CA 1.232 46.020 45.100 -0.520 0.000 0.641 304 G HN 0.971 nan 8.290 nan 0.000 0.530 305 K N 0.301 120.536 120.400 -0.276 0.000 2.057 305 K HA 0.132 4.452 4.320 0.000 0.000 0.206 305 K C 1.468 177.975 176.600 -0.155 0.000 1.050 305 K CA 1.468 57.670 56.287 -0.141 0.000 0.935 305 K CB -0.087 32.351 32.500 -0.103 0.000 0.715 305 K HN 0.747 nan 8.250 nan 0.000 0.439 306 S N -1.009 114.494 115.700 -0.329 0.000 2.595 306 S HA 0.558 5.029 4.470 0.000 0.000 0.281 306 S C -1.582 172.722 174.600 -0.494 0.000 1.117 306 S CA -1.123 56.939 58.200 -0.229 0.000 0.873 306 S CB 1.122 64.259 63.200 -0.104 0.000 1.108 306 S HN 0.226 nan 8.310 nan 0.000 0.477 307 W N 0.106 121.383 121.300 -0.038 0.000 2.936 307 W HA 0.645 5.305 4.660 0.000 0.000 0.338 307 W C -0.570 175.918 176.519 -0.053 0.000 1.121 307 W CA -0.455 56.857 57.345 -0.056 0.000 1.209 307 W CB 2.400 31.819 29.460 -0.070 0.000 1.420 307 W HN 0.659 nan 8.180 nan 0.000 0.516 308 T N 2.018 116.679 114.554 0.179 0.000 2.841 308 T HA 0.200 4.550 4.350 0.000 0.000 0.283 308 T C -0.703 174.036 174.700 0.066 0.000 1.000 308 T CA -0.728 61.423 62.100 0.086 0.000 0.977 308 T CB 1.047 69.938 68.868 0.039 0.000 0.979 308 T HN 0.262 nan 8.240 nan 0.000 0.446 309 N N 1.896 120.616 118.700 0.034 0.000 2.442 309 N HA 0.444 5.184 4.740 0.000 0.000 0.265 309 N C -0.099 175.412 175.510 0.001 0.000 1.138 309 N CA -0.257 52.792 53.050 -0.001 0.000 0.956 309 N CB 0.556 39.043 38.487 0.000 0.000 1.067 309 N HN 0.774 nan 8.380 nan 0.000 0.474 310 A N 2.785 125.580 122.820 -0.040 0.000 2.351 310 A HA 0.375 4.695 4.320 0.000 0.000 0.257 310 A C 0.031 177.661 177.584 0.076 0.000 1.087 310 A CA -0.344 51.710 52.037 0.028 0.000 0.798 310 A CB 0.181 19.139 19.000 -0.070 0.000 1.033 310 A HN 0.659 nan 8.150 nan 0.000 0.488 311 T N 2.793 117.431 114.554 0.140 0.000 2.743 311 T HA 0.433 4.783 4.350 0.000 0.000 0.293 311 T C 0.104 174.908 174.700 0.173 0.000 0.945 311 T CA -0.003 62.171 62.100 0.123 0.000 1.030 311 T CB 0.026 68.957 68.868 0.106 0.000 0.912 311 T HN 0.405 nan 8.240 nan 0.000 0.483 312 L N 3.400 124.708 121.223 0.141 0.000 2.380 312 L HA 0.299 4.639 4.340 0.000 0.000 0.273 312 L C 0.627 177.577 176.870 0.133 0.000 1.138 312 L CA -0.876 54.065 54.840 0.168 0.000 0.832 312 L CB 0.401 42.537 42.059 0.128 0.000 1.124 312 L HN 0.522 nan 8.230 nan 0.000 0.454 313 D N 2.949 123.433 120.400 0.139 0.000 2.360 313 D HA 0.185 4.826 4.640 0.000 0.000 0.242 313 D C -2.121 174.232 176.300 0.088 0.000 1.184 313 D CA -1.117 52.941 54.000 0.097 0.000 0.930 313 D CB 0.320 41.171 40.800 0.084 0.000 1.161 313 D HN 0.251 nan 8.370 nan 0.000 0.447 314 P HA 0.130 nan 4.420 nan 0.000 0.264 314 P C 0.028 177.371 177.300 0.072 0.000 1.183 314 P CA 0.045 63.182 63.100 0.062 0.000 0.763 314 P CB 0.436 32.165 31.700 0.048 0.000 0.807 315 G N 1.880 110.723 108.800 0.070 0.000 2.507 315 G HA2 0.333 4.294 3.960 0.000 0.000 0.271 315 G HA3 0.333 4.294 3.960 0.000 0.000 0.271 315 G C 0.349 175.293 174.900 0.073 0.000 1.189 315 G CA -0.594 44.555 45.100 0.081 0.000 0.859 315 G HN 0.488 nan 8.290 nan 0.000 0.542 316 L N 0.835 122.110 121.223 0.085 0.000 2.693 316 L HA 0.419 4.759 4.340 0.000 0.000 0.235 316 L C 1.070 177.987 176.870 0.078 0.000 1.127 316 L CA 0.439 55.324 54.840 0.075 0.000 0.914 316 L CB -0.273 41.833 42.059 0.078 0.000 1.193 316 L HN 0.894 nan 8.230 nan 0.000 0.502 317 G N -0.210 108.636 108.800 0.077 0.000 2.348 317 G HA2 -0.088 3.872 3.960 0.000 0.000 0.606 317 G HA3 -0.088 3.872 3.960 0.000 0.000 0.606 317 G C -0.082 174.847 174.900 0.049 0.000 1.466 317 G CA -0.781 44.358 45.100 0.066 0.000 0.950 317 G HN -0.147 nan 8.290 nan 0.000 0.657 318 K N -0.237 120.127 120.400 -0.060 0.000 2.360 318 K HA -0.038 4.282 4.320 0.000 0.000 0.201 318 K C 1.283 177.772 176.600 -0.186 0.000 1.046 318 K CA 1.381 57.562 56.287 -0.178 0.000 0.945 318 K CB -0.009 32.267 32.500 -0.373 0.000 0.750 318 K HN 0.579 nan 8.250 nan 0.000 0.464 319 Y N 0.209 120.583 120.300 0.123 0.000 2.457 319 Y HA 0.120 4.670 4.550 0.000 0.000 0.263 319 Y C 1.336 177.351 175.900 0.192 0.000 1.164 319 Y CA -0.297 57.908 58.100 0.175 0.000 1.274 319 Y CB 0.299 38.849 38.460 0.151 0.000 1.097 319 Y HN -0.151 nan 8.280 nan 0.000 0.523 320 S N -0.229 115.631 115.700 0.267 0.000 2.632 320 S HA 0.272 4.742 4.470 0.000 0.000 0.267 320 S C -0.208 174.548 174.600 0.261 0.000 1.276 320 S CA -0.762 57.547 58.200 0.181 0.000 0.998 320 S CB 0.164 63.457 63.200 0.155 0.000 0.953 320 S HN 0.046 nan 8.310 nan 0.000 0.547 321 F N 2.093 122.133 119.950 0.150 0.000 2.629 321 F HA 0.250 4.777 4.527 0.000 0.000 0.377 321 F C 1.025 176.935 175.800 0.183 0.000 1.101 321 F CA 0.129 58.237 58.000 0.180 0.000 1.301 321 F CB -0.025 39.051 39.000 0.127 0.000 1.062 321 F HN 0.468 nan 8.300 nan 0.000 0.583 322 R N 1.815 122.567 120.500 0.419 0.000 2.229 322 R HA 0.541 4.881 4.340 0.000 0.000 0.332 322 R C 0.010 176.472 176.300 0.269 0.000 0.989 322 R CA -0.343 55.933 56.100 0.293 0.000 0.842 322 R CB 0.801 31.258 30.300 0.261 0.000 1.119 322 R HN 0.756 nan 8.270 nan 0.000 0.456 323 G N 4.046 112.959 108.800 0.189 0.000 2.527 323 G HA2 0.360 4.320 3.960 0.000 0.000 0.248 323 G HA3 0.360 4.320 3.960 0.000 0.000 0.248 323 G C -0.947 174.066 174.900 0.187 0.000 1.231 323 G CA -0.525 44.630 45.100 0.091 0.000 0.838 323 G HN 0.682 nan 8.290 nan 0.000 0.570 324 W N 0.019 121.354 121.300 0.057 0.000 3.118 324 W HA 0.748 5.408 4.660 0.000 0.000 0.328 324 W C -1.373 175.171 176.519 0.042 0.000 1.239 324 W CA -1.173 56.201 57.345 0.048 0.000 1.176 324 W CB 1.288 30.775 29.460 0.045 0.000 1.433 324 W HN 0.395 nan 8.180 nan 0.000 0.562 325 K N 1.422 122.080 120.400 0.430 0.000 2.502 325 K HA 0.767 5.087 4.320 0.000 0.000 0.257 325 K C -1.190 175.656 176.600 0.411 0.000 0.938 325 K CA -0.725 55.739 56.287 0.294 0.000 0.819 325 K CB 2.703 35.272 32.500 0.115 0.000 1.333 325 K HN 0.631 nan 8.250 nan 0.000 0.434 326 A N 1.379 124.422 122.820 0.371 0.000 2.520 326 A HA 0.613 4.933 4.320 0.000 0.000 0.298 326 A C -1.467 176.215 177.584 0.164 0.000 1.051 326 A CA -0.676 51.510 52.037 0.249 0.000 0.690 326 A CB 1.577 20.728 19.000 0.251 0.000 1.281 326 A HN 0.319 nan 8.150 nan 0.000 0.402 327 V N 2.666 122.639 119.914 0.098 0.000 2.378 327 V HA 0.510 4.631 4.120 0.000 0.000 0.288 327 V C -0.834 175.282 176.094 0.037 0.000 1.016 327 V CA -0.296 62.040 62.300 0.060 0.000 0.840 327 V CB 0.878 32.727 31.823 0.043 0.000 0.994 327 V HN 0.711 nan 8.190 nan 0.000 0.431 328 L N 8.026 129.259 121.223 0.017 0.000 2.334 328 L HA 0.646 4.987 4.340 0.000 0.000 0.276 328 L C -2.325 174.518 176.870 -0.045 0.000 1.014 328 L CA -1.725 53.105 54.840 -0.017 0.000 0.815 328 L CB 2.396 44.434 42.059 -0.036 0.000 1.268 328 L HN 0.400 nan 8.230 nan 0.000 0.428 329 P HA 0.246 nan 4.420 nan 0.000 0.282 329 P C -1.142 176.087 177.300 -0.119 0.000 1.274 329 P CA -0.340 62.724 63.100 -0.059 0.000 0.770 329 P CB 1.003 32.682 31.700 -0.034 0.000 0.867 330 L N 4.243 125.374 121.223 -0.154 0.000 2.305 330 L HA 0.371 4.711 4.340 0.000 0.000 0.284 330 L C 1.118 177.932 176.870 -0.094 0.000 1.013 330 L CA -0.063 54.592 54.840 -0.308 0.000 0.819 330 L CB 1.417 43.225 42.059 -0.418 0.000 1.227 330 L HN 0.376 nan 8.230 nan 0.000 0.417 331 T N 0.067 114.649 114.554 0.045 0.000 2.860 331 T HA 0.307 4.657 4.350 0.000 0.000 0.299 331 T C 0.371 175.201 174.700 0.217 0.000 1.045 331 T CA -0.839 61.341 62.100 0.134 0.000 1.071 331 T CB 0.404 69.353 68.868 0.136 0.000 0.985 331 T HN 0.373 nan 8.240 nan 0.000 0.537 332 K N 1.173 121.640 120.400 0.111 0.000 2.489 332 K HA 0.451 4.771 4.320 0.000 0.000 0.278 332 K C 0.893 177.534 176.600 0.069 0.000 1.000 332 K CA 1.018 57.357 56.287 0.087 0.000 1.012 332 K CB -0.170 32.355 32.500 0.042 0.000 0.903 332 K HN 1.092 nan 8.250 nan 0.000 0.485 333 G N 2.237 111.064 108.800 0.046 0.000 2.353 333 G HA2 -0.116 3.844 3.960 0.000 0.000 0.615 333 G HA3 -0.116 3.844 3.960 0.000 0.000 0.615 333 G C -1.661 173.190 174.900 -0.082 0.000 1.280 333 G CA -1.047 44.023 45.100 -0.049 0.000 1.000 333 G HN 0.531 nan 8.290 nan 0.000 0.516 334 D N 0.477 120.777 120.400 -0.167 0.000 2.304 334 D HA 0.647 5.287 4.640 0.000 0.000 0.247 334 D C 0.073 176.163 176.300 -0.351 0.000 1.089 334 D CA 0.558 54.477 54.000 -0.134 0.000 0.910 334 D CB 0.893 41.641 40.800 -0.087 0.000 1.199 334 D HN 0.487 nan 8.370 nan 0.000 0.426 335 H N -1.037 118.020 119.070 -0.021 0.000 2.771 335 H HA 0.447 5.003 4.556 0.000 0.000 0.361 335 H C -0.945 174.362 175.328 -0.035 0.000 1.108 335 H CA -0.830 55.197 56.048 -0.033 0.000 1.201 335 H CB 1.485 31.228 29.762 -0.032 0.000 1.681 335 H HN -0.024 nan 8.280 nan 0.000 0.534 336 V N 4.898 124.847 119.914 0.058 0.000 2.334 336 V HA 0.196 4.316 4.120 0.000 0.000 0.267 336 V C -0.061 176.028 176.094 -0.009 0.000 1.040 336 V CA -0.491 61.816 62.300 0.011 0.000 0.866 336 V CB 0.231 32.039 31.823 -0.025 0.000 1.019 336 V HN 0.495 nan 8.190 nan 0.000 0.468 337 L N 6.288 127.517 121.223 0.009 0.000 2.350 337 L HA 0.647 4.987 4.340 0.000 0.000 0.275 337 L C -0.085 176.780 176.870 -0.009 0.000 1.099 337 L CA -0.059 54.778 54.840 -0.005 0.000 0.808 337 L CB 1.136 43.222 42.059 0.045 0.000 1.149 337 L HN 0.515 nan 8.230 nan 0.000 0.442 338 M N 2.948 122.526 119.600 -0.036 0.000 2.531 338 M HA 0.520 5.000 4.480 0.000 0.000 0.286 338 M C -1.063 175.307 176.300 0.116 0.000 1.232 338 M CA -0.556 54.764 55.300 0.032 0.000 0.877 338 M CB 2.652 35.270 32.600 0.030 0.000 1.726 338 M HN 0.734 nan 8.290 nan 0.000 0.463 339 C N 0.458 119.831 119.300 0.121 0.000 2.634 339 C HA 0.943 5.403 4.460 0.000 0.000 0.313 339 C C -0.742 174.229 174.990 -0.032 0.000 1.198 339 C CA -0.830 58.204 59.018 0.026 0.000 1.605 339 C CB 2.090 29.756 27.740 -0.123 0.000 2.196 339 C HN 1.068 nan 8.230 nan 0.000 0.486 340 R N 1.723 122.122 120.500 -0.168 0.000 2.510 340 R HA 0.657 4.997 4.340 0.000 0.000 0.287 340 R C -0.797 175.302 176.300 -0.334 0.000 1.084 340 R CA -0.020 55.909 56.100 -0.286 0.000 0.934 340 R CB 1.613 31.621 30.300 -0.485 0.000 1.201 340 R HN 1.200 nan 8.270 nan 0.000 0.431 341 A N 2.121 124.778 122.820 -0.272 0.000 2.306 341 A HA 0.715 5.035 4.320 0.000 0.000 0.330 341 A C -0.415 177.052 177.584 -0.195 0.000 1.146 341 A CA -0.481 51.421 52.037 -0.225 0.000 0.827 341 A CB 1.484 20.382 19.000 -0.170 0.000 1.178 341 A HN 0.749 nan 8.150 nan 0.000 0.490 342 T N -0.648 113.812 114.554 -0.155 0.000 2.906 342 T HA 0.649 4.999 4.350 0.000 0.000 0.295 342 T C -0.508 174.150 174.700 -0.069 0.000 1.061 342 T CA -0.856 61.171 62.100 -0.122 0.000 1.000 342 T CB 1.475 70.261 68.868 -0.136 0.000 1.103 342 T HN 0.926 nan 8.240 nan 0.000 0.486 343 N N 0.549 119.221 118.700 -0.048 0.000 2.592 343 N HA 0.568 5.308 4.740 0.000 0.000 0.292 343 N C 1.128 176.632 175.510 -0.011 0.000 1.260 343 N CA -0.613 52.437 53.050 0.000 0.000 0.910 343 N CB 0.752 39.273 38.487 0.057 0.000 1.257 343 N HN 0.783 nan 8.380 nan 0.000 0.569 344 A N -0.735 122.104 122.820 0.032 0.000 2.209 344 A HA -0.077 4.243 4.320 0.000 0.000 0.212 344 A C 1.369 178.943 177.584 -0.016 0.000 1.158 344 A CA 0.858 52.908 52.037 0.021 0.000 0.742 344 A CB -0.717 18.319 19.000 0.060 0.000 0.790 344 A HN 0.749 nan 8.150 nan 0.000 0.472 345 R N -2.078 118.376 120.500 -0.076 0.000 2.546 345 R HA 0.421 4.761 4.340 0.000 0.000 0.320 345 R C 0.890 177.112 176.300 -0.130 0.000 1.021 345 R CA 0.525 56.544 56.100 -0.135 0.000 1.088 345 R CB -0.518 29.623 30.300 -0.265 0.000 1.278 345 R HN 0.582 nan 8.270 nan 0.000 0.557 346 G N 0.812 109.552 108.800 -0.101 0.000 2.159 346 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 346 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 346 G C -0.341 174.497 174.900 -0.103 0.000 0.977 346 G CA 0.116 45.160 45.100 -0.094 0.000 0.652 346 G HN 0.518 nan 8.290 nan 0.000 0.531 347 E N 0.281 120.412 120.200 -0.115 0.000 2.383 347 E HA 0.520 4.870 4.350 0.000 0.000 0.264 347 E C 0.506 177.048 176.600 -0.098 0.000 1.050 347 E CA 0.799 57.138 56.400 -0.102 0.000 0.896 347 E CB 1.215 30.855 29.700 -0.099 0.000 0.982 347 E HN 0.203 nan 8.360 nan 0.000 0.424 348 T N 1.098 115.592 114.554 -0.100 0.000 2.618 348 T HA 0.210 4.560 4.350 0.000 0.000 0.293 348 T C -1.546 173.082 174.700 -0.120 0.000 1.093 348 T CA -0.653 61.372 62.100 -0.125 0.000 1.061 348 T CB 1.321 70.099 68.868 -0.151 0.000 1.498 348 T HN 0.388 nan 8.240 nan 0.000 0.494 349 Q N 1.935 121.648 119.800 -0.145 0.000 2.312 349 Q HA 0.478 4.818 4.340 0.000 0.000 0.263 349 Q C -2.462 173.474 176.000 -0.107 0.000 0.995 349 Q CA -2.132 53.592 55.803 -0.132 0.000 0.853 349 Q CB 1.953 30.590 28.738 -0.169 0.000 1.300 349 Q HN 0.431 nan 8.270 nan 0.000 0.448 350 P HA 0.056 nan 4.420 nan 0.000 0.275 350 P C 0.177 177.456 177.300 -0.035 0.000 1.228 350 P CA -0.229 62.843 63.100 -0.047 0.000 0.786 350 P CB 0.850 32.536 31.700 -0.023 0.000 0.927 351 M N 0.140 119.731 119.600 -0.014 0.000 2.254 351 M HA -0.026 4.454 4.480 0.000 0.000 0.265 351 M C 0.966 177.274 176.300 0.013 0.000 1.066 351 M CA 1.671 56.981 55.300 0.016 0.000 1.123 351 M CB -0.754 31.873 32.600 0.044 0.000 1.388 351 M HN 0.441 nan 8.290 nan 0.000 0.425 352 Q N 0.103 119.909 119.800 0.010 0.000 2.316 352 Q HA 0.596 4.936 4.340 0.000 0.000 0.264 352 Q C -0.569 175.443 176.000 0.021 0.000 0.987 352 Q CA -0.554 55.259 55.803 0.016 0.000 0.852 352 Q CB 2.068 30.816 28.738 0.018 0.000 1.287 352 Q HN 0.239 nan 8.270 nan 0.000 0.448 353 A N 2.034 124.873 122.820 0.032 0.000 2.498 353 A HA 0.316 4.636 4.320 0.000 0.000 0.239 353 A C 0.513 178.144 177.584 0.078 0.000 1.068 353 A CA 0.035 52.102 52.037 0.050 0.000 0.766 353 A CB 0.104 19.144 19.000 0.067 0.000 1.003 353 A HN 0.762 nan 8.150 nan 0.000 0.497 354 T N -0.875 113.732 114.554 0.089 0.000 2.893 354 T HA 0.639 4.989 4.350 0.000 0.000 0.279 354 T C -0.576 174.253 174.700 0.216 0.000 0.991 354 T CA -0.551 61.628 62.100 0.132 0.000 0.950 354 T CB 0.936 69.861 68.868 0.095 0.000 1.223 354 T HN 0.924 nan 8.240 nan 0.000 0.585 355 W N 1.434 122.735 121.300 0.002 0.000 3.217 355 W HA 0.581 5.242 4.660 0.000 0.000 0.323 355 W C -1.618 174.894 176.519 -0.011 0.000 1.216 355 W CA -0.537 56.804 57.345 -0.007 0.000 1.194 355 W CB 1.563 31.015 29.460 -0.012 0.000 1.397 355 W HN 1.100 nan 8.180 nan 0.000 0.537 356 N N 3.728 122.008 118.700 -0.700 0.000 2.494 356 N HA 0.385 5.125 4.740 0.000 0.000 0.270 356 N C -2.753 171.877 175.510 -1.467 0.000 1.285 356 N CA -1.606 51.006 53.050 -0.729 0.000 0.812 356 N CB 2.259 40.565 38.487 -0.303 0.000 1.557 356 N HN 0.021 nan 8.380 nan 0.000 0.487 357 P HA -0.068 nan 4.420 nan 0.000 0.218 357 P C 1.090 178.004 177.300 -0.644 0.000 1.148 357 P CA 1.779 64.398 63.100 -0.801 0.000 0.822 357 P CB 0.076 31.626 31.700 -0.250 0.000 0.784 358 A N -0.920 121.485 122.820 -0.691 0.000 2.169 358 A HA 0.387 4.707 4.320 0.000 0.000 0.212 358 A C 1.603 178.693 177.584 -0.824 0.000 1.153 358 A CA 0.748 52.272 52.037 -0.854 0.000 0.756 358 A CB -1.313 16.791 19.000 -1.493 0.000 0.813 358 A HN 0.230 nan 8.150 nan 0.000 0.471 359 G N -1.356 107.025 108.800 -0.698 0.000 2.273 359 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 359 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 359 G C -0.196 174.564 174.900 -0.233 0.000 1.047 359 G CA 0.457 45.286 45.100 -0.451 0.000 0.869 359 G HN 0.367 nan 8.290 nan 0.000 0.502 360 Y N -0.942 119.242 120.300 -0.192 0.000 2.354 360 Y HA 0.620 5.170 4.550 0.000 0.000 0.322 360 Y C 1.721 177.542 175.900 -0.132 0.000 1.253 360 Y CA -1.008 56.997 58.100 -0.159 0.000 1.272 360 Y CB 0.814 39.169 38.460 -0.176 0.000 1.255 360 Y HN 0.327 nan 8.280 nan 0.000 0.500 361 M N -0.558 119.068 119.600 0.044 0.000 2.872 361 M HA -0.282 4.198 4.480 0.000 0.000 0.200 361 M C 0.200 176.571 176.300 0.118 0.000 0.582 361 M CA 0.574 55.925 55.300 0.084 0.000 0.706 361 M CB -0.960 31.686 32.600 0.076 0.000 2.560 361 M HN 0.713 nan 8.290 nan 0.000 0.476 362 R N 2.977 123.537 120.500 0.100 0.000 2.538 362 R HA 0.044 4.385 4.340 0.000 0.000 0.282 362 R C 0.909 177.242 176.300 0.055 0.000 1.009 362 R CA 1.500 57.644 56.100 0.074 0.000 1.063 362 R CB 0.376 30.730 30.300 0.089 0.000 0.945 362 R HN 0.500 nan 8.270 nan 0.000 0.414 363 N N 3.391 122.091 118.700 -0.000 0.000 2.261 363 N HA -0.050 4.690 4.740 0.000 0.000 0.241 363 N C -0.614 174.825 175.510 -0.117 0.000 1.374 363 N CA -0.389 52.612 53.050 -0.081 0.000 0.802 363 N CB -0.000 38.440 38.487 -0.078 0.000 1.339 363 N HN 0.257 nan 8.380 nan 0.000 0.498 364 V N 1.187 121.051 119.914 -0.083 0.000 3.061 364 V HA 0.058 4.178 4.120 0.000 0.000 0.306 364 V C 0.539 176.553 176.094 -0.134 0.000 1.118 364 V CA -0.129 62.122 62.300 -0.082 0.000 1.231 364 V CB 0.900 32.696 31.823 -0.045 0.000 0.956 364 V HN 0.102 nan 8.190 nan 0.000 0.499 365 V N 6.805 126.660 119.914 -0.099 0.000 2.509 365 V HA 0.055 4.175 4.120 0.000 0.000 0.297 365 V C 0.591 176.630 176.094 -0.091 0.000 1.014 365 V CA 0.082 62.329 62.300 -0.088 0.000 1.127 365 V CB 0.201 32.026 31.823 0.003 0.000 0.925 365 V HN 0.876 nan 8.190 nan 0.000 0.480 366 E N 3.681 123.800 120.200 -0.135 0.000 2.289 366 E HA 0.535 4.885 4.350 0.000 0.000 0.278 366 E C 0.054 176.625 176.600 -0.049 0.000 1.032 366 E CA -0.090 56.235 56.400 -0.125 0.000 0.854 366 E CB 1.741 31.347 29.700 -0.158 0.000 1.046 366 E HN 0.750 nan 8.360 nan 0.000 0.409 367 A N 2.728 125.515 122.820 -0.054 0.000 2.330 367 A HA 0.634 4.954 4.320 0.000 0.000 0.327 367 A C -0.438 177.131 177.584 -0.025 0.000 1.155 367 A CA -0.553 51.468 52.037 -0.026 0.000 0.803 367 A CB 1.153 20.137 19.000 -0.027 0.000 1.208 367 A HN 0.450 nan 8.150 nan 0.000 0.477 368 T N 2.133 116.688 114.554 0.003 0.000 2.949 368 T HA 0.349 4.699 4.350 0.000 0.000 0.300 368 T C -0.246 174.468 174.700 0.025 0.000 0.988 368 T CA -0.467 61.642 62.100 0.014 0.000 0.993 368 T CB 0.850 69.745 68.868 0.044 0.000 0.984 368 T HN 0.700 nan 8.240 nan 0.000 0.442 369 R N 3.031 123.543 120.500 0.019 0.000 2.340 369 R HA 0.598 4.938 4.340 0.000 0.000 0.300 369 R C -0.184 176.140 176.300 0.040 0.000 1.069 369 R CA -0.337 55.778 56.100 0.026 0.000 0.984 369 R CB 0.357 30.664 30.300 0.013 0.000 1.003 369 R HN 0.556 nan 8.270 nan 0.000 0.459 370 V N 2.024 121.975 119.914 0.061 0.000 3.074 370 V HA 0.618 4.739 4.120 0.000 0.000 0.314 370 V C -0.329 175.812 176.094 0.078 0.000 1.117 370 V CA -1.097 61.243 62.300 0.066 0.000 1.014 370 V CB 2.089 33.953 31.823 0.068 0.000 1.057 370 V HN 0.663 nan 8.190 nan 0.000 0.438 371 I N 2.340 122.950 120.570 0.066 0.000 2.355 371 I HA 0.722 4.892 4.170 0.000 0.000 0.288 371 I C 0.371 176.533 176.117 0.076 0.000 0.999 371 I CA -0.623 60.715 61.300 0.063 0.000 1.163 371 I CB 1.557 39.579 38.000 0.036 0.000 1.316 371 I HN 0.913 nan 8.210 nan 0.000 0.454 372 A N 5.423 128.313 122.820 0.117 0.000 2.274 372 A HA 0.904 5.224 4.320 0.000 0.000 0.309 372 A C -0.137 177.489 177.584 0.069 0.000 1.226 372 A CA -0.219 51.877 52.037 0.098 0.000 0.853 372 A CB 0.871 19.958 19.000 0.145 0.000 1.146 372 A HN 0.820 nan 8.150 nan 0.000 0.518 373 A N 0.000 122.846 122.820 0.044 0.000 2.254 373 A HA 0.000 4.320 4.320 0.000 0.000 0.244 373 A CA 0.000 52.056 52.037 0.031 0.000 0.836 373 A CB 0.000 19.014 19.000 0.024 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486