REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG ADREIVNGKL DATA SEQUENCE XXXXXXXGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.460 32.600 -0.234 0.000 1.302 2 K N 2.896 123.342 120.400 0.076 0.000 2.412 2 K HA 0.675 5.007 4.320 0.019 0.000 0.281 2 K C -1.062 175.666 176.600 0.213 0.000 1.027 2 K CA 0.390 56.766 56.287 0.149 0.000 0.989 2 K CB 0.783 33.430 32.500 0.245 0.000 0.935 2 K HN 0.644 nan 8.250 nan 0.000 0.475 3 A N 4.736 127.645 122.820 0.149 0.000 2.594 3 A HA 0.486 4.818 4.320 0.019 0.000 0.295 3 A C -1.095 176.557 177.584 0.112 0.000 1.071 3 A CA -0.890 51.245 52.037 0.164 0.000 0.685 3 A CB 0.903 19.920 19.000 0.028 0.000 1.285 3 A HN 0.708 nan 8.150 nan 0.000 0.405 4 I N 2.387 123.050 120.570 0.155 0.000 2.304 4 I HA 0.410 4.592 4.170 0.019 0.000 0.291 4 I C -0.610 175.540 176.117 0.054 0.000 1.018 4 I CA -0.378 60.971 61.300 0.083 0.000 1.260 4 I CB 0.841 38.908 38.000 0.112 0.000 1.390 4 I HN 0.605 nan 8.210 nan 0.000 0.475 5 I N 5.964 126.541 120.570 0.011 0.000 2.689 5 I HA 0.818 4.999 4.170 0.019 0.000 0.299 5 I C -0.358 175.787 176.117 0.047 0.000 1.059 5 I CA -0.755 60.562 61.300 0.029 0.000 1.055 5 I CB 1.949 39.887 38.000 -0.103 0.000 1.243 5 I HN 0.316 nan 8.210 nan 0.000 0.425 6 V N 1.649 121.620 119.914 0.095 0.000 3.141 6 V HA 0.710 4.842 4.120 0.019 0.000 0.312 6 V C -0.520 175.636 176.094 0.103 0.000 1.157 6 V CA -0.963 61.383 62.300 0.076 0.000 1.041 6 V CB 1.999 33.857 31.823 0.058 0.000 1.071 6 V HN 0.795 nan 8.190 nan 0.000 0.441 7 K N 1.988 122.430 120.400 0.070 0.000 2.920 7 K HA 0.415 4.746 4.320 0.019 0.000 0.175 7 K C -2.870 173.751 176.600 0.034 0.000 1.099 7 K CA -1.396 54.930 56.287 0.065 0.000 0.939 7 K CB 1.242 33.783 32.500 0.068 0.000 1.148 7 K HN 0.590 nan 8.250 nan 0.000 0.613 8 P HA 0.046 nan 4.420 nan 0.000 0.267 8 P C -2.058 175.243 177.300 0.001 0.000 1.200 8 P CA -0.754 62.352 63.100 0.010 0.000 0.772 8 P CB 0.375 32.078 31.700 0.005 0.000 0.855 9 P HA 0.119 nan 4.420 nan 0.000 0.255 9 P C -0.025 177.276 177.300 0.001 0.000 1.248 9 P CA 0.147 63.243 63.100 -0.005 0.000 0.807 9 P CB 0.058 31.750 31.700 -0.014 0.000 1.150 10 N N 0.745 119.449 118.700 0.006 0.000 2.416 10 N HA 0.279 5.030 4.740 0.019 0.000 0.246 10 N C 0.202 175.719 175.510 0.013 0.000 1.260 10 N CA 0.137 53.192 53.050 0.009 0.000 0.897 10 N CB 0.233 38.728 38.487 0.012 0.000 1.110 10 N HN 0.055 nan 8.380 nan 0.000 0.439 11 A N 0.559 123.386 122.820 0.012 0.000 2.322 11 A HA 0.757 5.089 4.320 0.019 0.000 0.269 11 A C 0.594 178.187 177.584 0.014 0.000 1.094 11 A CA 0.344 52.390 52.037 0.014 0.000 0.807 11 A CB -0.003 19.004 19.000 0.012 0.000 1.047 11 A HN 0.834 nan 8.150 nan 0.000 0.487 12 G N -1.666 107.144 108.800 0.016 0.000 2.428 12 G HA2 0.474 4.446 3.960 0.019 0.000 0.681 12 G HA3 0.474 4.446 3.960 0.019 0.000 0.681 12 G C -1.252 173.658 174.900 0.016 0.000 1.340 12 G CA -0.082 45.026 45.100 0.013 0.000 0.915 12 G HN 2.072 nan 8.290 nan 0.000 0.645 13 V N 1.001 120.921 119.914 0.010 0.000 2.932 13 V HA 0.840 4.972 4.120 0.019 0.000 0.307 13 V C -0.771 175.319 176.094 -0.006 0.000 1.147 13 V CA -0.528 61.777 62.300 0.009 0.000 0.951 13 V CB 2.042 33.874 31.823 0.016 0.000 1.031 13 V HN 1.056 nan 8.190 nan 0.000 0.426 14 Q N 3.933 123.723 119.800 -0.016 0.000 2.375 14 Q HA 0.702 5.053 4.340 0.019 0.000 0.271 14 Q C -1.525 174.451 176.000 -0.040 0.000 1.074 14 Q CA -0.828 54.954 55.803 -0.035 0.000 0.808 14 Q CB 2.973 31.678 28.738 -0.055 0.000 1.327 14 Q HN 0.594 nan 8.270 nan 0.000 0.441 15 V N 3.027 122.916 119.914 -0.043 0.000 2.311 15 V HA 0.473 4.604 4.120 0.019 0.000 0.275 15 V C -0.268 175.795 176.094 -0.051 0.000 1.022 15 V CA -0.382 61.892 62.300 -0.044 0.000 0.830 15 V CB 0.250 32.036 31.823 -0.062 0.000 1.012 15 V HN 0.737 nan 8.190 nan 0.000 0.452 16 K N 1.737 122.103 120.400 -0.056 0.000 2.533 16 K HA 0.613 4.944 4.320 0.019 0.000 0.284 16 K C -1.419 175.146 176.600 -0.058 0.000 1.025 16 K CA -1.032 55.217 56.287 -0.063 0.000 0.900 16 K CB 2.075 34.522 32.500 -0.089 0.000 1.519 16 K HN 0.347 nan 8.250 nan 0.000 0.432 17 D N 1.321 121.691 120.400 -0.050 0.000 2.317 17 D HA 0.278 4.930 4.640 0.019 0.000 0.252 17 D C -0.539 175.711 176.300 -0.083 0.000 1.174 17 D CA -0.344 53.632 54.000 -0.040 0.000 0.866 17 D CB 1.086 41.878 40.800 -0.013 0.000 1.127 17 D HN 0.531 nan 8.370 nan 0.000 0.467 18 V N 1.261 121.118 119.914 -0.094 0.000 2.864 18 V HA 0.480 4.612 4.120 0.019 0.000 0.314 18 V C -0.102 175.972 176.094 -0.034 0.000 1.073 18 V CA -1.188 61.041 62.300 -0.119 0.000 0.956 18 V CB 1.764 33.438 31.823 -0.248 0.000 1.023 18 V HN 0.458 nan 8.190 nan 0.000 0.435 19 D N 2.010 122.419 120.400 0.014 0.000 2.382 19 D HA 0.029 4.681 4.640 0.019 0.000 0.259 19 D C 1.101 177.428 176.300 0.044 0.000 1.224 19 D CA 0.675 54.700 54.000 0.042 0.000 0.894 19 D CB 1.321 42.159 40.800 0.063 0.000 1.127 19 D HN 0.911 nan 8.370 nan 0.000 0.487 20 E N 3.620 123.829 120.200 0.016 0.000 2.130 20 E HA -0.277 4.085 4.350 0.019 0.000 0.196 20 E C 1.027 177.641 176.600 0.024 0.000 0.998 20 E CA 1.186 57.575 56.400 -0.018 0.000 0.806 20 E CB 0.201 29.923 29.700 0.036 0.000 0.738 20 E HN 0.503 nan 8.360 nan 0.000 0.459 21 K N 0.178 120.607 120.400 0.049 0.000 2.283 21 K HA -0.078 4.254 4.320 0.019 0.000 0.202 21 K C 2.019 178.631 176.600 0.021 0.000 1.048 21 K CA 0.810 57.120 56.287 0.039 0.000 0.948 21 K CB 0.032 32.556 32.500 0.039 0.000 0.742 21 K HN 0.052 nan 8.250 nan 0.000 0.458 22 K N 0.695 121.119 120.400 0.041 0.000 2.418 22 K HA 0.082 4.413 4.320 0.019 0.000 0.195 22 K C 0.449 177.036 176.600 -0.022 0.000 1.035 22 K CA 0.316 56.619 56.287 0.027 0.000 1.003 22 K CB 0.099 32.672 32.500 0.122 0.000 0.793 22 K HN 0.129 nan 8.250 nan 0.000 0.494 23 L N 2.001 123.222 121.223 -0.004 0.000 2.334 23 L HA 0.160 4.511 4.340 0.019 0.000 0.277 23 L C -0.102 176.707 176.870 -0.101 0.000 1.075 23 L CA -0.808 54.007 54.840 -0.042 0.000 0.804 23 L CB 0.722 42.761 42.059 -0.034 0.000 1.174 23 L HN -0.046 nan 8.230 nan 0.000 0.438 24 D N 1.509 121.812 120.400 -0.163 0.000 2.425 24 D HA 0.095 4.747 4.640 0.019 0.000 0.247 24 D C 0.011 175.993 176.300 -0.530 0.000 1.147 24 D CA 0.310 54.134 54.000 -0.294 0.000 0.879 24 D CB 1.444 42.099 40.800 -0.241 0.000 1.179 24 D HN 0.408 nan 8.370 nan 0.000 0.456 25 S N 1.825 117.256 115.700 -0.447 0.000 2.501 25 S HA 0.385 4.866 4.470 0.019 0.000 0.301 25 S C -0.451 173.928 174.600 -0.369 0.000 1.096 25 S CA -0.622 57.382 58.200 -0.328 0.000 1.063 25 S CB 0.525 63.685 63.200 -0.067 0.000 1.042 25 S HN 0.332 nan 8.310 nan 0.000 0.494 26 Y N 2.733 123.180 120.300 0.245 0.000 2.500 26 Y HA 0.533 5.094 4.550 0.018 0.000 0.246 26 Y C 1.244 177.256 175.900 0.188 0.000 1.146 26 Y CA 0.006 58.225 58.100 0.199 0.000 1.230 26 Y CB 0.686 39.278 38.460 0.221 0.000 1.214 26 Y HN 0.919 nan 8.280 nan 0.000 0.526 27 G N -0.292 108.658 108.800 0.249 0.000 2.335 27 G HA2 0.157 4.128 3.960 0.019 0.000 0.291 27 G HA3 0.157 4.128 3.960 0.019 0.000 0.291 27 G C -0.269 174.684 174.900 0.088 0.000 1.261 27 G CA -0.821 44.370 45.100 0.152 0.000 0.871 27 G HN -0.091 nan 8.290 nan 0.000 0.491 28 K N -0.727 119.672 120.400 -0.001 0.000 2.400 28 K HA 0.329 4.661 4.320 0.019 0.000 0.194 28 K C 0.591 177.090 176.600 -0.169 0.000 1.033 28 K CA 0.348 56.593 56.287 -0.069 0.000 1.021 28 K CB 0.256 32.690 32.500 -0.111 0.000 0.808 28 K HN 0.331 nan 8.250 nan 0.000 0.505 29 I N 2.156 122.576 120.570 -0.249 0.000 2.325 29 I HA 0.085 4.266 4.170 0.019 0.000 0.291 29 I C -0.055 175.868 176.117 -0.323 0.000 1.019 29 I CA -0.615 60.402 61.300 -0.471 0.000 1.302 29 I CB 1.058 38.729 38.000 -0.549 0.000 1.401 29 I HN -0.068 nan 8.210 nan 0.000 0.485 30 K N 7.334 127.523 120.400 -0.352 0.000 2.297 30 K HA 0.406 4.737 4.320 0.019 0.000 0.286 30 K C -0.956 175.300 176.600 -0.575 0.000 1.053 30 K CA -0.405 55.472 56.287 -0.683 0.000 0.940 30 K CB 0.656 32.744 32.500 -0.686 0.000 1.019 30 K HN 0.452 nan 8.250 nan 0.000 0.475 31 I N 4.850 124.975 120.570 -0.742 0.000 2.418 31 I HA 0.279 4.461 4.170 0.019 0.000 0.287 31 I C -0.069 175.711 176.117 -0.562 0.000 1.008 31 I CA -0.616 60.218 61.300 -0.775 0.000 1.104 31 I CB 1.439 38.612 38.000 -1.378 0.000 1.264 31 I HN 0.671 nan 8.210 nan 0.000 0.438 32 R N 4.277 124.578 120.500 -0.331 0.000 2.202 32 R HA 0.379 4.731 4.340 0.019 0.000 0.334 32 R C -0.358 175.857 176.300 -0.142 0.000 1.036 32 R CA -0.269 55.744 56.100 -0.144 0.000 0.878 32 R CB 0.741 30.976 30.300 -0.108 0.000 1.067 32 R HN 0.633 nan 8.270 nan 0.000 0.457 33 T N 5.615 120.099 114.554 -0.117 0.000 2.928 33 T HA 0.083 4.444 4.350 0.019 0.000 0.305 33 T C 1.379 175.982 174.700 -0.161 0.000 1.035 33 T CA 0.175 62.188 62.100 -0.145 0.000 1.145 33 T CB 0.667 69.254 68.868 -0.468 0.000 0.963 33 T HN 0.571 nan 8.240 nan 0.000 0.545 34 I N 0.409 120.915 120.570 -0.106 0.000 3.443 34 I HA 0.219 4.401 4.170 0.019 0.000 0.277 34 I C -0.408 175.522 176.117 -0.311 0.000 1.169 34 I CA 0.015 61.166 61.300 -0.247 0.000 1.419 34 I CB 0.370 38.101 38.000 -0.448 0.000 1.331 34 I HN 0.498 nan 8.210 nan 0.000 0.458 35 Y N 0.803 121.250 120.300 0.246 0.000 2.485 35 Y HA 0.468 5.029 4.550 0.018 0.000 0.345 35 Y C -0.530 175.529 175.900 0.265 0.000 0.998 35 Y CA -1.120 57.144 58.100 0.273 0.000 1.059 35 Y CB 0.990 39.553 38.460 0.171 0.000 1.234 35 Y HN -0.076 nan 8.280 nan 0.000 0.461 36 N N -0.392 118.586 118.700 0.464 0.000 2.402 36 N HA 0.738 5.490 4.740 0.019 0.000 0.294 36 N C -0.668 174.968 175.510 0.210 0.000 1.203 36 N CA -0.930 52.306 53.050 0.310 0.000 0.838 36 N CB 1.867 40.553 38.487 0.331 0.000 1.306 36 N HN 0.822 nan 8.380 nan 0.000 0.510 37 G N -0.031 108.837 108.800 0.113 0.000 2.432 37 G HA2 0.714 4.686 3.960 0.019 0.000 0.331 37 G HA3 0.714 4.686 3.960 0.019 0.000 0.331 37 G C -0.925 173.979 174.900 0.007 0.000 1.170 37 G CA -0.451 44.682 45.100 0.055 0.000 0.943 37 G HN 0.417 nan 8.290 nan 0.000 0.483 38 I N 0.384 120.967 120.570 0.021 0.000 2.474 38 I HA 0.462 4.643 4.170 0.019 0.000 0.294 38 I C 0.387 176.528 176.117 0.040 0.000 1.005 38 I CA -0.728 60.585 61.300 0.021 0.000 1.113 38 I CB 1.878 39.903 38.000 0.041 0.000 1.289 38 I HN 0.756 nan 8.210 nan 0.000 0.436 39 C N 1.842 121.184 119.300 0.070 0.000 3.307 39 C HA 0.712 5.184 4.460 0.019 0.000 0.350 39 C C 1.715 176.788 174.990 0.138 0.000 1.549 39 C CA -0.019 59.071 59.018 0.121 0.000 1.396 39 C CB 0.889 28.736 27.740 0.179 0.000 1.970 39 C HN 0.935 nan 8.230 nan 0.000 0.441 40 G N 0.430 109.316 108.800 0.142 0.000 2.475 40 G HA2 0.015 3.987 3.960 0.019 0.000 0.220 40 G HA3 0.015 3.987 3.960 0.019 0.000 0.220 40 G C 1.603 176.584 174.900 0.134 0.000 1.125 40 G CA 1.587 46.765 45.100 0.131 0.000 0.755 40 G HN 1.555 nan 8.290 nan 0.000 0.565 41 A N 1.085 124.006 122.820 0.169 0.000 1.902 41 A HA -0.069 4.262 4.320 0.019 0.000 0.217 41 A C 2.101 179.768 177.584 0.138 0.000 1.181 41 A CA 2.016 54.136 52.037 0.138 0.000 0.623 41 A CB -0.366 18.703 19.000 0.116 0.000 0.818 41 A HN 0.321 nan 8.150 nan 0.000 0.443 42 D N -0.443 120.067 120.400 0.184 0.000 2.097 42 D HA -0.142 4.510 4.640 0.019 0.000 0.195 42 D C 2.131 178.484 176.300 0.088 0.000 0.989 42 D CA 1.355 55.436 54.000 0.135 0.000 0.827 42 D CB -0.282 40.587 40.800 0.115 0.000 0.966 42 D HN 0.246 nan 8.370 nan 0.000 0.456 43 R N 1.006 121.556 120.500 0.083 0.000 2.096 43 R HA -0.069 4.282 4.340 0.019 0.000 0.235 43 R C 2.223 178.555 176.300 0.055 0.000 1.127 43 R CA 0.913 57.051 56.100 0.063 0.000 0.968 43 R CB -0.260 30.078 30.300 0.064 0.000 0.861 43 R HN 0.340 nan 8.270 nan 0.000 0.440 44 E N 0.160 120.395 120.200 0.059 0.000 2.051 44 E HA -0.161 4.201 4.350 0.019 0.000 0.192 44 E C 1.945 178.564 176.600 0.032 0.000 0.991 44 E CA 1.539 57.964 56.400 0.042 0.000 0.799 44 E CB -0.206 29.515 29.700 0.036 0.000 0.748 44 E HN 0.430 nan 8.360 nan 0.000 0.449 45 I N -0.969 119.624 120.570 0.038 0.000 2.252 45 I HA -0.183 3.998 4.170 0.019 0.000 0.245 45 I C 2.300 178.436 176.117 0.032 0.000 1.102 45 I CA 0.923 62.242 61.300 0.032 0.000 1.385 45 I CB -0.884 37.139 38.000 0.038 0.000 1.064 45 I HN -0.092 nan 8.210 nan 0.000 0.414 46 V N 2.466 122.403 119.914 0.038 0.000 2.392 46 V HA -0.290 3.841 4.120 0.019 0.000 0.249 46 V C 1.671 177.781 176.094 0.026 0.000 1.059 46 V CA 2.536 64.856 62.300 0.033 0.000 1.051 46 V CB -1.322 30.522 31.823 0.036 0.000 0.658 46 V HN 0.526 nan 8.190 nan 0.000 0.455 47 N N -0.276 118.440 118.700 0.026 0.000 2.322 47 N HA 0.307 5.058 4.740 0.019 0.000 0.194 47 N C 1.018 176.538 175.510 0.016 0.000 1.126 47 N CA 0.631 53.694 53.050 0.021 0.000 0.845 47 N CB 0.645 39.147 38.487 0.024 0.000 0.976 47 N HN 0.504 nan 8.380 nan 0.000 0.475 48 G N 1.325 110.134 108.800 0.015 0.000 2.295 48 G HA2 -0.283 3.688 3.960 0.019 0.000 0.287 48 G HA3 -0.283 3.688 3.960 0.019 0.000 0.287 48 G C 0.593 175.496 174.900 0.004 0.000 1.055 48 G CA 0.138 45.243 45.100 0.009 0.000 0.922 48 G HN 0.215 nan 8.290 nan 0.000 0.503 49 K N -0.993 119.410 120.400 0.005 0.000 2.387 49 K HA 0.446 4.777 4.320 0.019 0.000 0.203 49 K C 1.062 177.653 176.600 -0.015 0.000 1.030 49 K CA 0.074 56.361 56.287 -0.000 0.000 1.099 49 K CB 0.870 33.376 32.500 0.009 0.000 0.863 49 K HN 0.529 nan 8.250 nan 0.000 0.529 59 K N 1.295 121.612 120.400 -0.138 0.000 2.213 59 K HA 0.409 4.741 4.320 0.019 0.000 0.270 59 K C -0.250 176.242 176.600 -0.180 0.000 1.002 59 K CA -0.573 55.568 56.287 -0.243 0.000 0.868 59 K CB 2.172 34.477 32.500 -0.326 0.000 1.093 59 K HN -0.104 nan 8.250 nan 0.000 0.454 60 D N 1.218 121.528 120.400 -0.150 0.000 2.183 60 D HA -0.010 4.641 4.640 0.019 0.000 0.203 60 D C 0.346 176.703 176.300 0.095 0.000 0.969 60 D CA 1.201 55.217 54.000 0.027 0.000 0.842 60 D CB 0.089 40.993 40.800 0.173 0.000 0.957 60 D HN 0.484 nan 8.370 nan 0.000 0.484 61 F N -1.482 118.458 119.950 -0.017 0.000 2.692 61 F HA 0.637 5.174 4.527 0.016 0.000 0.320 61 F C -1.465 174.320 175.800 -0.025 0.000 1.123 61 F CA -1.731 56.257 58.000 -0.018 0.000 0.961 61 F CB 1.060 40.050 39.000 -0.017 0.000 1.383 61 F HN -0.292 nan 8.300 nan 0.000 0.483 62 L N 2.010 123.347 121.223 0.191 0.000 2.385 62 L HA 0.721 5.073 4.340 0.019 0.000 0.273 62 L C -1.262 175.732 176.870 0.205 0.000 0.990 62 L CA -0.789 54.097 54.840 0.076 0.000 0.821 62 L CB 2.057 44.122 42.059 0.011 0.000 1.279 62 L HN 0.647 nan 8.230 nan 0.000 0.412 63 V N 5.563 125.569 119.914 0.154 0.000 2.479 63 V HA 0.087 4.218 4.120 0.019 0.000 0.281 63 V C 0.553 176.651 176.094 0.005 0.000 1.031 63 V CA -0.170 62.188 62.300 0.097 0.000 1.038 63 V CB 0.778 32.622 31.823 0.034 0.000 0.981 63 V HN 0.666 nan 8.190 nan 0.000 0.478 64 L N 4.959 126.204 121.223 0.035 0.000 2.464 64 L HA 0.746 5.097 4.340 0.019 0.000 0.264 64 L C 0.608 177.480 176.870 0.003 0.000 1.199 64 L CA 1.436 56.294 54.840 0.030 0.000 0.818 64 L CB 0.789 42.883 42.059 0.059 0.000 1.102 64 L HN 1.027 nan 8.230 nan 0.000 0.473 65 G N 2.350 111.168 108.800 0.029 0.000 3.067 65 G HA2 -0.042 3.930 3.960 0.019 0.000 0.686 65 G HA3 -0.042 3.930 3.960 0.019 0.000 0.686 65 G C -0.274 174.641 174.900 0.026 0.000 1.119 65 G CA -0.012 45.098 45.100 0.016 0.000 0.790 65 G HN 1.366 nan 8.290 nan 0.000 0.605 66 H N -0.061 119.073 119.070 0.107 0.000 3.233 66 H HA 0.307 4.872 4.556 0.015 0.000 0.263 66 H C 0.004 175.507 175.328 0.292 0.000 1.168 66 H CA 0.390 56.562 56.048 0.206 0.000 1.159 66 H CB 1.054 30.879 29.762 0.105 0.000 1.593 66 H HN 0.575 nan 8.280 nan 0.000 0.580 67 E N 1.644 121.810 120.200 -0.056 0.000 2.129 67 E HA 0.696 5.057 4.350 0.019 0.000 0.268 67 E C -0.994 175.664 176.600 0.096 0.000 0.900 67 E CA -0.791 55.631 56.400 0.037 0.000 0.755 67 E CB 2.206 31.874 29.700 -0.054 0.000 1.117 67 E HN 0.440 nan 8.360 nan 0.000 0.410 68 A N 3.714 126.592 122.820 0.098 0.000 2.549 68 A HA 0.706 5.038 4.320 0.019 0.000 0.297 68 A C -1.154 176.530 177.584 0.166 0.000 1.061 68 A CA -0.618 51.486 52.037 0.113 0.000 0.690 68 A CB 1.170 20.154 19.000 -0.027 0.000 1.287 68 A HN 0.584 nan 8.150 nan 0.000 0.402 69 I N 1.371 122.086 120.570 0.243 0.000 2.498 69 I HA 0.616 4.798 4.170 0.019 0.000 0.290 69 I C 0.563 176.799 176.117 0.198 0.000 1.032 69 I CA -0.422 61.022 61.300 0.240 0.000 1.073 69 I CB 2.348 40.540 38.000 0.319 0.000 1.251 69 I HN 0.823 nan 8.210 nan 0.000 0.426 70 G N 4.661 113.534 108.800 0.122 0.000 2.714 70 G HA2 0.722 4.693 3.960 0.019 0.000 0.292 70 G HA3 0.722 4.693 3.960 0.019 0.000 0.292 70 G C -1.370 173.484 174.900 -0.076 0.000 1.308 70 G CA -0.509 44.575 45.100 -0.027 0.000 0.964 70 G HN 0.292 nan 8.290 nan 0.000 0.484 71 V N 0.321 120.158 119.914 -0.128 0.000 2.459 71 V HA 0.378 4.510 4.120 0.019 0.000 0.295 71 V C 0.231 176.233 176.094 -0.154 0.000 1.029 71 V CA -0.812 61.430 62.300 -0.097 0.000 0.874 71 V CB 1.516 33.299 31.823 -0.066 0.000 0.985 71 V HN 0.528 nan 8.190 nan 0.000 0.438 72 V N 3.631 123.481 119.914 -0.106 0.000 2.521 72 V HA 0.087 4.219 4.120 0.019 0.000 0.286 72 V C 1.261 177.312 176.094 -0.071 0.000 1.034 72 V CA 0.249 62.487 62.300 -0.103 0.000 1.045 72 V CB 0.941 32.761 31.823 -0.004 0.000 0.974 72 V HN 1.044 nan 8.190 nan 0.000 0.480 73 E N 2.873 123.013 120.200 -0.100 0.000 2.230 73 E HA 0.025 4.387 4.350 0.019 0.000 0.192 73 E C 0.557 177.119 176.600 -0.063 0.000 0.987 73 E CA 0.779 57.115 56.400 -0.106 0.000 0.841 73 E CB 0.389 29.978 29.700 -0.186 0.000 0.783 73 E HN 0.745 nan 8.360 nan 0.000 0.481 74 E N -0.871 119.325 120.200 -0.007 0.000 2.393 74 E HA 0.294 4.655 4.350 0.019 0.000 0.273 74 E C -1.107 175.423 176.600 -0.116 0.000 0.918 74 E CA -0.576 55.757 56.400 -0.112 0.000 0.773 74 E CB 1.950 31.498 29.700 -0.253 0.000 1.275 74 E HN -0.230 nan 8.360 nan 0.000 0.451 75 S N 1.683 117.270 115.700 -0.189 0.000 2.416 75 S HA 0.260 4.741 4.470 0.019 0.000 0.302 75 S C -0.581 173.899 174.600 -0.200 0.000 1.120 75 S CA -0.155 57.980 58.200 -0.108 0.000 1.067 75 S CB -0.505 62.649 63.200 -0.077 0.000 1.057 75 S HN 0.219 nan 8.310 nan 0.000 0.518 76 Y N 0.732 121.080 120.300 0.080 0.000 2.496 76 Y HA 0.304 4.866 4.550 0.020 0.000 0.325 76 Y C 0.844 176.829 175.900 0.143 0.000 1.271 76 Y CA -1.073 57.099 58.100 0.119 0.000 1.368 76 Y CB 0.347 38.891 38.460 0.139 0.000 1.415 76 Y HN 0.523 nan 8.280 nan 0.000 0.527 77 H N 0.205 119.436 119.070 0.269 0.000 3.026 77 H HA 0.301 4.869 4.556 0.019 0.000 0.289 77 H C 0.885 176.289 175.328 0.125 0.000 1.022 77 H CA 1.207 57.341 56.048 0.142 0.000 1.477 77 H CB -0.191 29.638 29.762 0.111 0.000 1.510 77 H HN 0.757 nan 8.280 nan 0.000 0.535 78 G N 3.907 112.507 108.800 -0.333 0.000 2.336 78 G HA2 -0.271 3.701 3.960 0.019 0.000 0.233 78 G HA3 -0.271 3.701 3.960 0.019 0.000 0.233 78 G C 0.004 174.584 174.900 -0.533 0.000 1.053 78 G CA 0.198 45.027 45.100 -0.453 0.000 0.625 78 G HN 0.528 nan 8.290 nan 0.000 0.511 79 F N 2.541 122.489 119.950 -0.004 0.000 2.402 79 F HA 0.693 5.232 4.527 0.020 0.000 0.355 79 F C 0.610 176.424 175.800 0.023 0.000 1.123 79 F CA -0.630 57.380 58.000 0.017 0.000 1.021 79 F CB 2.177 41.202 39.000 0.041 0.000 1.160 79 F HN 0.027 nan 8.300 nan 0.000 0.451 80 S N 2.134 117.904 115.700 0.117 0.000 2.586 80 S HA 0.152 4.633 4.470 0.019 0.000 0.274 80 S C -0.250 174.392 174.600 0.071 0.000 1.281 80 S CA -0.808 57.426 58.200 0.057 0.000 1.035 80 S CB 1.133 64.337 63.200 0.007 0.000 0.962 80 S HN 0.664 nan 8.310 nan 0.000 0.512 81 Q N 0.712 120.528 119.800 0.026 0.000 2.263 81 Q HA 0.281 4.633 4.340 0.019 0.000 0.289 81 Q C 1.060 177.063 176.000 0.004 0.000 1.061 81 Q CA 1.009 56.815 55.803 0.005 0.000 0.927 81 Q CB -0.168 28.552 28.738 -0.030 0.000 1.154 81 Q HN 1.062 nan 8.270 nan 0.000 0.378 82 G N 3.624 112.424 108.800 0.001 0.000 2.194 82 G HA2 -0.201 3.771 3.960 0.019 0.000 0.236 82 G HA3 -0.201 3.771 3.960 0.019 0.000 0.236 82 G C -0.461 174.452 174.900 0.022 0.000 0.987 82 G CA 0.026 45.128 45.100 0.002 0.000 0.635 82 G HN 0.707 nan 8.290 nan 0.000 0.520 83 D N 0.845 121.273 120.400 0.045 0.000 2.424 83 D HA 0.455 5.106 4.640 0.019 0.000 0.244 83 D C 1.090 177.430 176.300 0.067 0.000 1.134 83 D CA 0.163 54.207 54.000 0.075 0.000 0.881 83 D CB 0.777 41.663 40.800 0.143 0.000 1.191 83 D HN 0.367 nan 8.370 nan 0.000 0.445 84 L N 1.951 123.220 121.223 0.076 0.000 2.312 84 L HA 0.489 4.841 4.340 0.019 0.000 0.281 84 L C 0.234 177.162 176.870 0.096 0.000 1.070 84 L CA -0.803 54.082 54.840 0.076 0.000 0.805 84 L CB 1.036 43.153 42.059 0.098 0.000 1.174 84 L HN 0.144 nan 8.230 nan 0.000 0.434 85 V N 1.351 121.305 119.914 0.067 0.000 3.078 85 V HA 0.683 4.814 4.120 0.019 0.000 0.311 85 V C -0.684 175.462 176.094 0.087 0.000 1.138 85 V CA -0.865 61.478 62.300 0.072 0.000 1.007 85 V CB 2.156 33.965 31.823 -0.024 0.000 1.045 85 V HN 0.865 nan 8.190 nan 0.000 0.432 86 M N 4.263 123.922 119.600 0.098 0.000 2.326 86 M HA 0.677 5.168 4.480 0.019 0.000 0.306 86 M C -3.004 173.305 176.300 0.014 0.000 1.054 86 M CA -1.907 53.458 55.300 0.107 0.000 0.922 86 M CB 2.912 35.631 32.600 0.198 0.000 1.632 86 M HN 0.626 nan 8.290 nan 0.000 0.436 87 P HA 0.172 nan 4.420 nan 0.000 0.279 87 P C -0.854 176.299 177.300 -0.245 0.000 1.239 87 P CA -0.308 62.659 63.100 -0.222 0.000 0.789 87 P CB 1.086 32.359 31.700 -0.712 0.000 0.933 88 V N 4.548 124.265 119.914 -0.329 0.000 2.572 88 V HA -0.008 4.123 4.120 0.019 0.000 0.291 88 V C 2.014 178.061 176.094 -0.079 0.000 1.039 88 V CA 0.038 62.074 62.300 -0.441 0.000 1.055 88 V CB 0.082 31.660 31.823 -0.409 0.000 0.969 88 V HN 0.677 nan 8.190 nan 0.000 0.482 89 N N 5.109 123.886 118.700 0.129 0.000 2.336 89 N HA -0.064 4.688 4.740 0.019 0.000 0.177 89 N C 0.983 176.492 175.510 -0.002 0.000 1.018 89 N CA 0.202 53.356 53.050 0.174 0.000 0.878 89 N CB 0.319 38.989 38.487 0.305 0.000 0.997 89 N HN 0.609 nan 8.380 nan 0.000 0.433 90 R N 0.828 121.325 120.500 -0.006 0.000 2.254 90 R HA 0.297 4.648 4.340 0.019 0.000 0.318 90 R C -0.710 175.529 176.300 -0.101 0.000 1.031 90 R CA -0.360 55.698 56.100 -0.069 0.000 0.905 90 R CB 0.838 31.070 30.300 -0.112 0.000 1.050 90 R HN 0.111 nan 8.270 nan 0.000 0.456 91 R N 1.975 122.406 120.500 -0.115 0.000 2.750 91 R HA 0.368 4.719 4.340 0.019 0.000 0.281 91 R C -0.050 176.265 176.300 0.025 0.000 0.972 91 R CA -0.829 55.184 56.100 -0.144 0.000 0.912 91 R CB 2.049 32.090 30.300 -0.431 0.000 1.187 91 R HN 0.794 nan 8.270 nan 0.000 0.464 92 G N -0.155 108.694 108.800 0.081 0.000 2.651 92 G HA2 0.121 4.092 3.960 0.019 0.000 0.260 92 G HA3 0.121 4.092 3.960 0.019 0.000 0.260 92 G C 0.883 175.868 174.900 0.141 0.000 1.216 92 G CA -0.465 44.718 45.100 0.139 0.000 0.913 92 G HN 0.890 nan 8.290 nan 0.000 0.535 93 C N -2.100 117.291 119.300 0.151 0.000 2.696 93 C HA 0.522 4.993 4.460 0.019 0.000 0.264 93 C C 2.118 177.159 174.990 0.086 0.000 1.288 93 C CA 0.246 59.333 59.018 0.116 0.000 1.717 93 C CB -0.754 27.058 27.740 0.119 0.000 1.893 93 C HN 1.899 nan 8.230 nan 0.000 0.577 94 G N 1.806 110.661 108.800 0.092 0.000 2.189 94 G HA2 -0.267 3.704 3.960 0.019 0.000 0.267 94 G HA3 -0.267 3.704 3.960 0.019 0.000 0.267 94 G C 0.517 175.455 174.900 0.063 0.000 0.975 94 G CA 1.060 46.206 45.100 0.077 0.000 0.644 94 G HN 0.702 nan 8.290 nan 0.000 0.537 95 I N -0.705 119.903 120.570 0.064 0.000 3.673 95 I HA 0.218 4.400 4.170 0.019 0.000 0.281 95 I C 2.015 178.164 176.117 0.054 0.000 1.182 95 I CA 0.653 61.985 61.300 0.052 0.000 1.391 95 I CB -1.178 36.848 38.000 0.044 0.000 1.383 95 I HN 0.510 nan 8.210 nan 0.000 0.456 96 C N 2.163 121.504 119.300 0.068 0.000 2.520 96 C HA 0.403 4.875 4.460 0.019 0.000 0.376 96 C C 2.023 177.052 174.990 0.065 0.000 1.268 96 C CA -0.424 58.635 59.018 0.067 0.000 2.414 96 C CB 1.582 29.372 27.740 0.084 0.000 2.521 96 C HN 0.361 nan 8.230 nan 0.000 0.618 97 R N 0.992 121.525 120.500 0.054 0.000 2.148 97 R HA -0.077 4.274 4.340 0.019 0.000 0.227 97 R C 2.048 178.379 176.300 0.051 0.000 1.103 97 R CA 1.541 57.668 56.100 0.044 0.000 0.983 97 R CB -0.221 30.098 30.300 0.031 0.000 0.874 97 R HN 0.748 nan 8.270 nan 0.000 0.451 98 N N 0.352 119.094 118.700 0.071 0.000 2.106 98 N HA -0.138 4.613 4.740 0.019 0.000 0.188 98 N C 1.799 177.369 175.510 0.100 0.000 1.029 98 N CA 1.249 54.352 53.050 0.089 0.000 0.848 98 N CB -0.276 38.295 38.487 0.140 0.000 1.007 98 N HN 0.226 nan 8.380 nan 0.000 0.423 99 C N 0.761 120.124 119.300 0.105 0.000 2.425 99 C HA -0.032 4.439 4.460 0.019 0.000 0.277 99 C C 2.630 177.674 174.990 0.089 0.000 1.280 99 C CA 0.212 59.294 59.018 0.107 0.000 1.744 99 C CB -1.098 26.712 27.740 0.117 0.000 1.989 99 C HN 0.332 nan 8.230 nan 0.000 0.491 100 L N 1.024 122.290 121.223 0.071 0.000 2.376 100 L HA -0.016 4.336 4.340 0.019 0.000 0.219 100 L C 2.080 178.975 176.870 0.042 0.000 1.133 100 L CA 1.356 56.229 54.840 0.055 0.000 0.816 100 L CB -0.484 41.602 42.059 0.045 0.000 0.933 100 L HN 0.421 nan 8.230 nan 0.000 0.449 101 V N -3.468 116.472 119.914 0.043 0.000 3.342 101 V HA 0.575 4.706 4.120 0.019 0.000 0.322 101 V C 1.224 177.341 176.094 0.038 0.000 1.370 101 V CA 0.199 62.518 62.300 0.030 0.000 1.170 101 V CB -0.567 31.267 31.823 0.019 0.000 1.101 101 V HN 0.412 nan 8.190 nan 0.000 0.442 102 G N 1.314 110.147 108.800 0.056 0.000 2.137 102 G HA2 -0.207 3.764 3.960 0.019 0.000 0.237 102 G HA3 -0.207 3.764 3.960 0.019 0.000 0.237 102 G C 0.179 175.135 174.900 0.093 0.000 1.002 102 G CA 0.207 45.347 45.100 0.066 0.000 0.702 102 G HN 0.520 nan 8.290 nan 0.000 0.515 103 R N -0.316 120.251 120.500 0.111 0.000 2.738 103 R HA 0.256 4.608 4.340 0.019 0.000 0.280 103 R C -1.781 174.616 176.300 0.162 0.000 1.456 103 R CA -1.250 54.945 56.100 0.159 0.000 1.612 103 R CB 1.074 31.479 30.300 0.176 0.000 1.286 103 R HN 0.281 nan 8.270 nan 0.000 0.660 104 P HA -0.133 nan 4.420 nan 0.000 0.228 104 P C 0.505 177.731 177.300 -0.123 0.000 1.151 104 P CA 0.849 63.959 63.100 0.018 0.000 0.770 104 P CB 0.276 31.974 31.700 -0.004 0.000 0.786 105 D N -0.466 119.900 120.400 -0.056 0.000 2.265 105 D HA -0.188 4.464 4.640 0.019 0.000 0.208 105 D C 0.827 176.928 176.300 -0.331 0.000 0.977 105 D CA 0.902 54.780 54.000 -0.203 0.000 0.871 105 D CB -1.025 39.711 40.800 -0.107 0.000 0.925 105 D HN 0.254 nan 8.370 nan 0.000 0.485 106 F N 0.453 120.386 119.950 -0.029 0.000 2.735 106 F HA 0.200 4.740 4.527 0.022 0.000 0.304 106 F C 0.694 176.513 175.800 0.031 0.000 1.119 106 F CA -1.103 56.902 58.000 0.009 0.000 1.280 106 F CB 0.318 39.335 39.000 0.029 0.000 0.994 106 F HN -0.073 nan 8.300 nan 0.000 0.520 107 C N 1.715 121.095 119.300 0.133 0.000 2.465 107 C HA -0.072 4.400 4.460 0.019 0.000 0.402 107 C C 1.803 176.904 174.990 0.185 0.000 1.448 107 C CA 0.481 59.606 59.018 0.178 0.000 1.589 107 C CB -0.259 27.645 27.740 0.274 0.000 2.535 107 C HN 0.688 nan 8.230 nan 0.000 0.600 108 E N 1.580 121.874 120.200 0.156 0.000 2.442 108 E HA -0.047 4.315 4.350 0.019 0.000 0.195 108 E C 1.851 178.514 176.600 0.104 0.000 1.030 108 E CA 1.178 57.652 56.400 0.124 0.000 0.869 108 E CB 0.251 30.010 29.700 0.099 0.000 0.857 108 E HN 0.985 nan 8.360 nan 0.000 0.505 109 T N -4.027 110.597 114.554 0.116 0.000 2.990 109 T HA 0.233 4.594 4.350 0.019 0.000 0.249 109 T C 1.681 176.411 174.700 0.051 0.000 1.039 109 T CA 0.450 62.594 62.100 0.073 0.000 1.036 109 T CB 0.651 69.554 68.868 0.059 0.000 0.994 109 T HN 0.172 nan 8.240 nan 0.000 0.489 110 G N 1.751 110.620 108.800 0.116 0.000 2.162 110 G HA2 -0.225 3.747 3.960 0.019 0.000 0.260 110 G HA3 -0.225 3.747 3.960 0.019 0.000 0.260 110 G C 0.438 175.155 174.900 -0.305 0.000 0.976 110 G CA 0.309 45.400 45.100 -0.015 0.000 0.655 110 G HN 0.539 nan 8.290 nan 0.000 0.533 111 E N 0.142 120.279 120.200 -0.106 0.000 2.370 111 E HA 0.271 4.633 4.350 0.019 0.000 0.194 111 E C 0.889 177.457 176.600 -0.054 0.000 1.057 111 E CA -0.294 56.031 56.400 -0.124 0.000 1.011 111 E CB -0.452 29.228 29.700 -0.033 0.000 1.132 111 E HN 0.692 nan 8.360 nan 0.000 0.450 112 F N -0.708 119.281 119.950 0.065 0.000 2.375 112 F HA 0.683 5.220 4.527 0.016 0.000 0.313 112 F C 0.916 176.770 175.800 0.090 0.000 1.176 112 F CA -1.278 56.757 58.000 0.059 0.000 1.142 112 F CB 0.411 39.443 39.000 0.052 0.000 1.275 112 F HN -0.167 nan 8.300 nan 0.000 0.544 113 G N 0.005 108.936 108.800 0.219 0.000 2.432 113 G HA2 0.530 4.502 3.960 0.019 0.000 0.331 113 G HA3 0.530 4.502 3.960 0.019 0.000 0.331 113 G C -1.490 173.317 174.900 -0.155 0.000 1.170 113 G CA -0.781 44.281 45.100 -0.063 0.000 0.943 113 G HN 0.642 nan 8.290 nan 0.000 0.483 114 E N 0.684 120.525 120.200 -0.597 0.000 2.235 114 E HA 0.404 4.766 4.350 0.019 0.000 0.252 114 E C -0.035 176.347 176.600 -0.363 0.000 0.886 114 E CA -0.610 55.541 56.400 -0.415 0.000 0.767 114 E CB 1.911 31.380 29.700 -0.385 0.000 1.205 114 E HN 0.697 nan 8.360 nan 0.000 0.421 115 A N 1.486 124.137 122.820 -0.281 0.000 2.580 115 A HA 0.302 4.633 4.320 0.019 0.000 0.244 115 A C 1.356 178.785 177.584 -0.258 0.000 1.045 115 A CA 1.303 53.119 52.037 -0.369 0.000 0.761 115 A CB -0.389 18.312 19.000 -0.497 0.000 0.962 115 A HN 0.906 nan 8.150 nan 0.000 0.512 116 G N 1.405 110.047 108.800 -0.263 0.000 2.162 116 G HA2 -0.271 3.700 3.960 0.019 0.000 0.260 116 G HA3 -0.271 3.700 3.960 0.019 0.000 0.260 116 G C 0.521 175.395 174.900 -0.043 0.000 0.976 116 G CA 0.812 45.838 45.100 -0.124 0.000 0.655 116 G HN 0.883 nan 8.290 nan 0.000 0.533 117 I N -1.439 119.074 120.570 -0.095 0.000 3.990 117 I HA 0.279 4.460 4.170 0.019 0.000 0.275 117 I C 0.545 176.674 176.117 0.019 0.000 1.157 117 I CA 0.526 61.803 61.300 -0.038 0.000 1.338 117 I CB 0.591 38.563 38.000 -0.047 0.000 1.588 117 I HN 0.384 nan 8.210 nan 0.000 0.441 118 H N -0.800 118.225 119.070 -0.076 0.000 3.029 118 H HA 0.501 5.067 4.556 0.016 0.000 0.358 118 H C -0.129 175.143 175.328 -0.094 0.000 1.129 118 H CA -1.302 54.692 56.048 -0.089 0.000 1.230 118 H CB 1.549 31.246 29.762 -0.109 0.000 1.827 118 H HN 0.054 nan 8.280 nan 0.000 0.530 119 K N 0.451 120.855 120.400 0.007 0.000 3.571 119 K HA -0.210 4.121 4.320 0.019 0.000 0.275 119 K C -0.446 176.113 176.600 -0.067 0.000 1.034 119 K CA 1.909 58.179 56.287 -0.028 0.000 1.116 119 K CB -0.770 31.735 32.500 0.007 0.000 1.386 119 K HN 0.708 nan 8.250 nan 0.000 0.466 120 M N 1.448 120.975 119.600 -0.121 0.000 2.263 120 M HA 0.185 4.677 4.480 0.019 0.000 0.295 120 M C -1.227 174.993 176.300 -0.134 0.000 1.028 120 M CA -0.715 54.519 55.300 -0.111 0.000 0.921 120 M CB 1.861 34.313 32.600 -0.246 0.000 1.601 120 M HN -0.066 nan 8.290 nan 0.000 0.440 121 D N 2.598 122.965 120.400 -0.055 0.000 2.493 121 D HA 0.150 4.802 4.640 0.019 0.000 0.240 121 D C 0.475 176.561 176.300 -0.357 0.000 1.142 121 D CA 0.711 54.632 54.000 -0.132 0.000 0.872 121 D CB 1.146 41.892 40.800 -0.090 0.000 1.173 121 D HN 0.768 nan 8.370 nan 0.000 0.467 122 G N 0.772 109.321 108.800 -0.418 0.000 2.489 122 G HA2 0.206 4.177 3.960 0.019 0.000 0.271 122 G HA3 0.206 4.177 3.960 0.019 0.000 0.271 122 G C 0.093 174.457 174.900 -0.893 0.000 1.427 122 G CA -0.288 44.363 45.100 -0.749 0.000 1.057 122 G HN 0.448 nan 8.290 nan 0.000 0.532 123 F N -1.229 118.564 119.950 -0.261 0.000 2.688 123 F HA 0.387 4.926 4.527 0.020 0.000 0.310 123 F C 1.465 177.128 175.800 -0.229 0.000 1.098 123 F CA -0.272 57.451 58.000 -0.461 0.000 1.228 123 F CB 0.260 38.822 39.000 -0.730 0.000 1.042 123 F HN 0.007 nan 8.300 nan 0.000 0.557 124 M N 3.038 122.669 119.600 0.051 0.000 3.596 124 M HA 0.210 4.701 4.480 0.019 0.000 0.219 124 M C -0.108 176.316 176.300 0.205 0.000 1.471 124 M CA 0.505 55.951 55.300 0.243 0.000 1.644 124 M CB -0.589 32.172 32.600 0.269 0.000 1.083 124 M HN 0.109 nan 8.290 nan 0.000 0.579 125 R N -1.676 118.715 120.500 -0.181 0.000 2.739 125 R HA 0.428 4.780 4.340 0.019 0.000 0.271 125 R C -0.264 175.541 176.300 -0.824 0.000 1.010 125 R CA -0.980 54.932 56.100 -0.315 0.000 0.897 125 R CB 1.145 31.350 30.300 -0.158 0.000 1.236 125 R HN 0.149 nan 8.270 nan 0.000 0.466 126 E N 0.804 120.645 120.200 -0.598 0.000 2.085 126 E HA -0.087 4.275 4.350 0.019 0.000 0.194 126 E C -0.203 176.303 176.600 -0.156 0.000 0.994 126 E CA 2.100 58.255 56.400 -0.409 0.000 0.801 126 E CB 0.095 29.779 29.700 -0.026 0.000 0.743 126 E HN 0.532 nan 8.360 nan 0.000 0.453 127 W N -1.111 120.119 121.300 -0.117 0.000 2.989 127 W HA 0.405 5.078 4.660 0.022 0.000 0.344 127 W C -1.815 174.772 176.519 0.114 0.000 1.233 127 W CA -1.180 56.114 57.345 -0.085 0.000 1.187 127 W CB -0.263 29.059 29.460 -0.231 0.000 1.443 127 W HN -0.017 nan 8.180 nan 0.000 0.573 128 W N 0.369 121.770 121.300 0.168 0.000 3.074 128 W HA 0.731 5.405 4.660 0.024 0.000 0.332 128 W C -2.500 174.048 176.519 0.048 0.000 1.253 128 W CA -1.905 55.515 57.345 0.126 0.000 1.180 128 W CB 0.689 30.239 29.460 0.151 0.000 1.445 128 W HN 0.296 nan 8.180 nan 0.000 0.573 129 Y N 2.353 122.797 120.300 0.240 0.000 2.330 129 Y HA 0.438 4.999 4.550 0.019 0.000 0.336 129 Y C 0.100 176.125 175.900 0.208 0.000 1.036 129 Y CA 0.002 58.137 58.100 0.058 0.000 1.125 129 Y CB 1.358 39.861 38.460 0.072 0.000 1.194 129 Y HN 0.330 nan 8.280 nan 0.000 0.469 130 D N 0.872 121.388 120.400 0.194 0.000 2.523 130 D HA 0.114 4.766 4.640 0.019 0.000 0.236 130 D C -1.557 174.836 176.300 0.155 0.000 1.094 130 D CA -0.565 53.634 54.000 0.332 0.000 0.942 130 D CB 2.173 43.207 40.800 0.391 0.000 1.447 130 D HN 0.492 nan 8.370 nan 0.000 0.479 131 D N 0.874 121.424 120.400 0.249 0.000 2.264 131 D HA 0.155 4.806 4.640 0.019 0.000 0.250 131 D C -1.507 174.805 176.300 0.021 0.000 1.113 131 D CA -1.745 52.334 54.000 0.131 0.000 0.871 131 D CB 1.959 42.891 40.800 0.221 0.000 1.167 131 D HN 0.027 nan 8.370 nan 0.000 0.447 132 P HA -0.216 nan 4.420 nan 0.000 0.218 132 P C 1.138 178.451 177.300 0.021 0.000 1.146 132 P CA 1.392 64.469 63.100 -0.038 0.000 0.813 132 P CB 0.056 31.854 31.700 0.164 0.000 0.778 133 K N -0.759 119.574 120.400 -0.112 0.000 2.283 133 K HA -0.150 4.181 4.320 0.019 0.000 0.202 133 K C 1.115 177.512 176.600 -0.338 0.000 1.048 133 K CA 1.254 57.380 56.287 -0.268 0.000 0.948 133 K CB -0.645 31.579 32.500 -0.459 0.000 0.742 133 K HN 0.114 nan 8.250 nan 0.000 0.458 134 Y N 1.287 121.581 120.300 -0.011 0.000 2.457 134 Y HA 0.333 4.895 4.550 0.021 0.000 0.263 134 Y C 0.212 176.053 175.900 -0.100 0.000 1.164 134 Y CA -0.459 57.604 58.100 -0.062 0.000 1.274 134 Y CB 0.360 38.799 38.460 -0.034 0.000 1.097 134 Y HN -0.105 nan 8.280 nan 0.000 0.523 135 L N 0.718 121.966 121.223 0.042 0.000 2.282 135 L HA 0.451 4.802 4.340 0.019 0.000 0.288 135 L C -0.485 176.439 176.870 0.089 0.000 1.033 135 L CA -0.861 53.983 54.840 0.006 0.000 0.807 135 L CB 1.396 43.337 42.059 -0.197 0.000 1.209 135 L HN -0.285 nan 8.230 nan 0.000 0.423 136 V N 3.504 123.447 119.914 0.048 0.000 2.439 136 V HA 0.225 4.356 4.120 0.019 0.000 0.282 136 V C 0.252 176.438 176.094 0.153 0.000 1.039 136 V CA -0.925 61.430 62.300 0.092 0.000 0.913 136 V CB 1.381 33.254 31.823 0.083 0.000 0.983 136 V HN 0.656 nan 8.190 nan 0.000 0.460 137 K N 5.193 125.687 120.400 0.156 0.000 2.368 137 K HA 0.390 4.721 4.320 0.019 0.000 0.282 137 K C -0.750 175.909 176.600 0.098 0.000 1.035 137 K CA -0.237 56.135 56.287 0.142 0.000 0.973 137 K CB 0.649 33.192 32.500 0.071 0.000 0.957 137 K HN 0.399 nan 8.250 nan 0.000 0.474 138 I N 5.516 126.146 120.570 0.100 0.000 2.359 138 I HA 0.218 4.400 4.170 0.019 0.000 0.284 138 I C -2.249 173.905 176.117 0.061 0.000 1.018 138 I CA -3.026 58.323 61.300 0.081 0.000 1.173 138 I CB 0.802 38.863 38.000 0.102 0.000 1.326 138 I HN 0.279 nan 8.210 nan 0.000 0.462 139 P HA 0.119 nan 4.420 nan 0.000 0.265 139 P C 0.687 178.008 177.300 0.034 0.000 1.193 139 P CA -0.108 63.007 63.100 0.024 0.000 0.765 139 P CB 0.753 32.456 31.700 0.004 0.000 0.823 140 K N 1.212 121.633 120.400 0.036 0.000 2.211 140 K HA -0.129 4.203 4.320 0.019 0.000 0.204 140 K C 1.790 178.412 176.600 0.036 0.000 1.047 140 K CA 1.815 58.129 56.287 0.045 0.000 0.935 140 K CB -0.377 32.147 32.500 0.040 0.000 0.728 140 K HN 0.541 nan 8.250 nan 0.000 0.452 141 S N 1.311 117.024 115.700 0.022 0.000 2.507 141 S HA -0.085 4.396 4.470 0.019 0.000 0.235 141 S C 1.571 176.179 174.600 0.013 0.000 0.988 141 S CA 0.743 58.953 58.200 0.016 0.000 0.944 141 S CB -0.638 62.565 63.200 0.006 0.000 0.762 141 S HN 0.498 nan 8.310 nan 0.000 0.526 142 I N -1.736 118.843 120.570 0.014 0.000 3.762 142 I HA 0.464 4.646 4.170 0.019 0.000 0.333 142 I C 1.361 177.483 176.117 0.009 0.000 1.566 142 I CA -0.439 60.865 61.300 0.007 0.000 1.129 142 I CB 0.082 38.078 38.000 -0.008 0.000 1.218 142 I HN 0.088 nan 8.210 nan 0.000 0.456 143 E N 2.696 122.912 120.200 0.026 0.000 2.118 143 E HA -0.298 4.064 4.350 0.019 0.000 0.195 143 E C 1.505 178.063 176.600 -0.070 0.000 0.992 143 E CA 2.451 58.874 56.400 0.039 0.000 0.804 143 E CB 0.120 29.885 29.700 0.107 0.000 0.741 143 E HN 0.790 nan 8.360 nan 0.000 0.458 144 D N 0.836 121.195 120.400 -0.068 0.000 2.117 144 D HA -0.200 4.451 4.640 0.019 0.000 0.198 144 D C 2.080 178.300 176.300 -0.133 0.000 0.982 144 D CA 1.691 55.617 54.000 -0.124 0.000 0.828 144 D CB -0.636 40.134 40.800 -0.050 0.000 0.967 144 D HN 0.610 nan 8.370 nan 0.000 0.464 145 I N -3.523 117.011 120.570 -0.061 0.000 4.018 145 I HA 0.488 4.670 4.170 0.019 0.000 0.337 145 I C 1.903 178.007 176.117 -0.022 0.000 1.327 145 I CA 0.012 61.296 61.300 -0.028 0.000 1.100 145 I CB 0.165 38.182 38.000 0.029 0.000 1.025 145 I HN -0.030 nan 8.210 nan 0.000 0.396 146 G N 2.056 110.838 108.800 -0.030 0.000 2.462 146 G HA2 -0.271 3.701 3.960 0.019 0.000 0.220 146 G HA3 -0.271 3.701 3.960 0.019 0.000 0.220 146 G C 1.436 176.347 174.900 0.019 0.000 1.121 146 G CA 0.891 45.992 45.100 0.000 0.000 0.758 146 G HN 0.433 nan 8.290 nan 0.000 0.559 147 I N 0.572 121.143 120.570 0.001 0.000 2.530 147 I HA -0.061 4.120 4.170 0.019 0.000 0.257 147 I C 2.327 178.461 176.117 0.027 0.000 1.179 147 I CA 0.705 62.027 61.300 0.037 0.000 1.440 147 I CB -0.050 37.964 38.000 0.024 0.000 1.087 147 I HN 0.131 nan 8.210 nan 0.000 0.440 148 L N -0.035 121.195 121.223 0.011 0.000 2.549 148 L HA -0.068 4.283 4.340 0.019 0.000 0.229 148 L C 2.490 179.339 176.870 -0.035 0.000 1.158 148 L CA 0.726 55.571 54.840 0.008 0.000 0.842 148 L CB -0.745 41.339 42.059 0.041 0.000 0.952 148 L HN 0.283 nan 8.230 nan 0.000 0.452 149 A N -0.497 122.297 122.820 -0.042 0.000 2.019 149 A HA -0.236 4.096 4.320 0.019 0.000 0.219 149 A C 2.321 179.720 177.584 -0.308 0.000 1.164 149 A CA 1.424 53.397 52.037 -0.107 0.000 0.644 149 A CB -0.330 18.666 19.000 -0.007 0.000 0.805 149 A HN 0.411 nan 8.150 nan 0.000 0.449 150 Q N -0.051 119.607 119.800 -0.238 0.000 1.990 150 Q HA -0.091 4.261 4.340 0.019 0.000 0.200 150 Q C -0.659 175.173 176.000 -0.279 0.000 0.980 150 Q CA 1.996 57.564 55.803 -0.392 0.000 0.832 150 Q CB -1.016 27.733 28.738 0.018 0.000 0.897 150 Q HN 0.487 nan 8.270 nan 0.000 0.427 151 P HA -0.141 nan 4.420 nan 0.000 0.217 151 P C 1.689 178.936 177.300 -0.088 0.000 1.150 151 P CA 0.848 63.935 63.100 -0.022 0.000 0.832 151 P CB -0.226 31.495 31.700 0.036 0.000 0.787 152 L N 0.173 121.320 121.223 -0.126 0.000 2.131 152 L HA -0.028 4.323 4.340 0.019 0.000 0.210 152 L C 2.445 179.202 176.870 -0.188 0.000 1.092 152 L CA 1.691 56.446 54.840 -0.141 0.000 0.759 152 L CB -1.604 40.400 42.059 -0.093 0.000 0.903 152 L HN -0.102 nan 8.230 nan 0.000 0.435 153 A N -0.624 122.028 122.820 -0.281 0.000 1.917 153 A HA -0.254 4.077 4.320 0.019 0.000 0.219 153 A C 1.985 179.490 177.584 -0.132 0.000 1.182 153 A CA 2.013 53.898 52.037 -0.253 0.000 0.633 153 A CB -0.850 17.730 19.000 -0.700 0.000 0.819 153 A HN 0.534 nan 8.150 nan 0.000 0.448 154 D N -0.083 120.259 120.400 -0.098 0.000 2.149 154 D HA -0.126 4.526 4.640 0.019 0.000 0.198 154 D C 1.815 178.123 176.300 0.013 0.000 0.990 154 D CA 1.279 55.300 54.000 0.034 0.000 0.839 154 D CB -0.322 40.604 40.800 0.210 0.000 0.948 154 D HN 0.575 nan 8.370 nan 0.000 0.460 155 I N 1.115 121.555 120.570 -0.217 0.000 2.286 155 I HA -0.160 4.022 4.170 0.019 0.000 0.245 155 I C 2.311 178.192 176.117 -0.394 0.000 1.104 155 I CA 0.713 61.642 61.300 -0.618 0.000 1.397 155 I CB -0.098 37.336 38.000 -0.944 0.000 1.072 155 I HN -0.122 nan 8.210 nan 0.000 0.417 156 E N 1.222 121.294 120.200 -0.212 0.000 2.058 156 E HA -0.277 4.085 4.350 0.019 0.000 0.194 156 E C 2.088 178.632 176.600 -0.093 0.000 0.997 156 E CA 1.099 57.467 56.400 -0.053 0.000 0.801 156 E CB -0.360 29.396 29.700 0.093 0.000 0.746 156 E HN 0.369 nan 8.360 nan 0.000 0.450 157 K N 1.175 121.371 120.400 -0.341 0.000 2.057 157 K HA -0.090 4.241 4.320 0.019 0.000 0.207 157 K C 2.212 178.731 176.600 -0.134 0.000 1.049 157 K CA 1.233 57.166 56.287 -0.591 0.000 0.931 157 K CB -0.102 31.934 32.500 -0.772 0.000 0.714 157 K HN -0.054 nan 8.250 nan 0.000 0.440 158 S N 1.470 117.153 115.700 -0.028 0.000 2.356 158 S HA -0.096 4.385 4.470 0.019 0.000 0.223 158 S C 2.100 176.795 174.600 0.159 0.000 1.032 158 S CA 1.499 59.784 58.200 0.143 0.000 1.005 158 S CB -0.252 63.148 63.200 0.333 0.000 0.867 158 S HN 0.311 nan 8.310 nan 0.000 0.449 159 I N 1.440 122.056 120.570 0.078 0.000 2.252 159 I HA -0.183 3.999 4.170 0.019 0.000 0.245 159 I C 2.708 178.901 176.117 0.126 0.000 1.102 159 I CA 1.274 62.629 61.300 0.091 0.000 1.385 159 I CB -0.467 37.467 38.000 -0.111 0.000 1.064 159 I HN 0.402 nan 8.210 nan 0.000 0.414 160 E N 1.496 121.760 120.200 0.106 0.000 2.070 160 E HA -0.328 4.034 4.350 0.019 0.000 0.197 160 E C 2.114 178.782 176.600 0.114 0.000 1.004 160 E CA 1.895 58.364 56.400 0.115 0.000 0.805 160 E CB -0.074 29.722 29.700 0.160 0.000 0.744 160 E HN 0.500 nan 8.360 nan 0.000 0.451 161 E N 0.198 120.474 120.200 0.126 0.000 2.077 161 E HA -0.190 4.172 4.350 0.019 0.000 0.193 161 E C 2.229 178.891 176.600 0.104 0.000 0.989 161 E CA 1.279 57.761 56.400 0.136 0.000 0.800 161 E CB -0.134 29.675 29.700 0.182 0.000 0.746 161 E HN 0.380 nan 8.360 nan 0.000 0.452 162 I N 0.907 121.553 120.570 0.127 0.000 2.163 162 I HA -0.326 3.855 4.170 0.019 0.000 0.243 162 I C 2.385 178.521 176.117 0.032 0.000 1.085 162 I CA 1.080 62.441 61.300 0.101 0.000 1.347 162 I CB -0.232 37.899 38.000 0.218 0.000 1.044 162 I HN 0.224 nan 8.210 nan 0.000 0.408 163 L N -0.127 121.154 121.223 0.096 0.000 2.093 163 L HA -0.183 4.169 4.340 0.019 0.000 0.208 163 L C 2.674 179.555 176.870 0.018 0.000 1.085 163 L CA 1.035 55.923 54.840 0.081 0.000 0.755 163 L CB -0.664 41.466 42.059 0.119 0.000 0.904 163 L HN 0.278 nan 8.230 nan 0.000 0.435 164 E N 0.467 120.683 120.200 0.027 0.000 2.031 164 E HA -0.187 4.175 4.350 0.019 0.000 0.193 164 E C 2.288 178.872 176.600 -0.027 0.000 0.994 164 E CA 1.412 57.819 56.400 0.011 0.000 0.800 164 E CB -0.085 29.633 29.700 0.030 0.000 0.752 164 E HN 0.253 nan 8.360 nan 0.000 0.447 165 V N 1.716 121.607 119.914 -0.039 0.000 2.392 165 V HA -0.238 3.893 4.120 0.019 0.000 0.249 165 V C 2.346 178.348 176.094 -0.154 0.000 1.059 165 V CA 1.617 63.872 62.300 -0.074 0.000 1.051 165 V CB -0.384 31.405 31.823 -0.057 0.000 0.658 165 V HN 0.264 nan 8.190 nan 0.000 0.455 166 Q N -0.401 119.248 119.800 -0.252 0.000 2.488 166 Q HA -0.072 4.279 4.340 0.019 0.000 0.211 166 Q C 2.075 177.932 176.000 -0.238 0.000 0.967 166 Q CA 0.549 56.074 55.803 -0.463 0.000 0.926 166 Q CB -0.231 27.860 28.738 -1.077 0.000 0.992 166 Q HN 0.624 nan 8.270 nan 0.000 0.506 167 K N 0.848 121.189 120.400 -0.098 0.000 2.360 167 K HA -0.155 4.177 4.320 0.019 0.000 0.201 167 K C 1.932 178.514 176.600 -0.030 0.000 1.046 167 K CA 0.878 57.151 56.287 -0.024 0.000 0.940 167 K CB -0.077 32.419 32.500 -0.006 0.000 0.748 167 K HN 0.259 nan 8.250 nan 0.000 0.465 168 R N 0.613 121.073 120.500 -0.066 0.000 2.152 168 R HA -0.039 4.313 4.340 0.019 0.000 0.232 168 R C 0.389 176.667 176.300 -0.037 0.000 1.117 168 R CA 0.677 56.746 56.100 -0.051 0.000 0.981 168 R CB -0.493 29.766 30.300 -0.067 0.000 0.870 168 R HN -0.134 nan 8.270 nan 0.000 0.451 169 V N 3.521 123.404 119.914 -0.053 0.000 2.455 169 V HA 0.098 4.230 4.120 0.019 0.000 0.273 169 V C -1.384 174.747 176.094 0.061 0.000 1.045 169 V CA -1.349 60.956 62.300 0.008 0.000 0.976 169 V CB 1.386 33.222 31.823 0.022 0.000 0.993 169 V HN 0.090 nan 8.190 nan 0.000 0.475 170 P HA -0.106 nan 4.420 nan 0.000 0.216 170 P C 0.119 177.468 177.300 0.082 0.000 1.153 170 P CA 1.167 64.301 63.100 0.058 0.000 0.858 170 P CB 0.174 31.902 31.700 0.046 0.000 0.789 171 V N -1.500 118.480 119.914 0.111 0.000 2.462 171 V HA 0.183 4.315 4.120 0.019 0.000 0.288 171 V C -0.551 175.671 176.094 0.213 0.000 1.020 171 V CA -0.540 61.837 62.300 0.128 0.000 0.857 171 V CB 1.528 33.398 31.823 0.078 0.000 1.013 171 V HN 0.087 nan 8.190 nan 0.000 0.431 172 W N 3.814 125.124 121.300 0.018 0.000 3.177 172 W HA 0.184 4.855 4.660 0.019 0.000 0.309 172 W C 1.490 178.023 176.519 0.024 0.000 1.224 172 W CA 0.404 57.762 57.345 0.021 0.000 1.718 172 W CB 0.428 29.905 29.460 0.027 0.000 1.078 172 W HN 0.640 nan 8.180 nan 0.000 0.618 173 T N -0.944 113.656 114.554 0.078 0.000 2.726 173 T HA 0.316 4.678 4.350 0.019 0.000 0.294 173 T C 0.553 175.204 174.700 -0.082 0.000 1.013 173 T CA -0.534 61.548 62.100 -0.031 0.000 0.996 173 T CB 0.879 69.762 68.868 0.026 0.000 1.016 173 T HN -0.100 nan 8.240 nan 0.000 0.529 174 c N 0.392 118.941 118.600 -0.085 0.000 2.484 174 c HA 0.406 4.987 4.570 0.019 0.000 0.409 174 c C 1.960 176.027 174.090 -0.039 0.000 1.434 174 c CA -0.532 55.749 56.329 -0.081 0.000 1.913 174 c CB 0.666 43.120 42.510 -0.093 0.000 2.028 174 c HN 0.950 nan 8.230 nan 0.000 0.516 175 D N 1.052 121.431 120.400 -0.035 0.000 2.265 175 D HA -0.107 4.545 4.640 0.019 0.000 0.208 175 D C 1.120 177.413 176.300 -0.011 0.000 0.977 175 D CA 1.482 55.471 54.000 -0.019 0.000 0.871 175 D CB -0.314 40.475 40.800 -0.019 0.000 0.925 175 D HN 0.743 nan 8.370 nan 0.000 0.485 176 D N -1.800 118.592 120.400 -0.012 0.000 2.368 176 D HA 0.193 4.844 4.640 0.019 0.000 0.218 176 D C 1.455 177.756 176.300 0.002 0.000 1.112 176 D CA 0.433 54.431 54.000 -0.003 0.000 0.834 176 D CB 0.007 40.806 40.800 -0.002 0.000 0.953 176 D HN 0.136 nan 8.370 nan 0.000 0.505 177 G N 0.120 108.919 108.800 -0.001 0.000 2.179 177 G HA2 -0.303 3.669 3.960 0.019 0.000 0.260 177 G HA3 -0.303 3.669 3.960 0.019 0.000 0.260 177 G C 0.598 175.504 174.900 0.010 0.000 0.977 177 G CA 0.862 45.967 45.100 0.009 0.000 0.641 177 G HN 0.824 nan 8.290 nan 0.000 0.533 178 T N -2.046 112.508 114.554 -0.000 0.000 2.888 178 T HA 0.723 5.084 4.350 0.019 0.000 0.283 178 T C 1.172 175.853 174.700 -0.032 0.000 1.013 178 T CA -0.298 61.805 62.100 0.004 0.000 0.938 178 T CB 1.344 70.222 68.868 0.017 0.000 1.298 178 T HN 0.389 nan 8.240 nan 0.000 0.580 179 L N 1.115 122.323 121.223 -0.026 0.000 2.818 179 L HA 0.309 4.660 4.340 0.019 0.000 0.243 179 L C 1.455 178.278 176.870 -0.077 0.000 1.185 179 L CA -0.332 54.444 54.840 -0.105 0.000 0.988 179 L CB -0.448 41.569 42.059 -0.071 0.000 1.292 179 L HN 0.532 nan 8.230 nan 0.000 0.519 180 N N 0.758 119.441 118.700 -0.030 0.000 2.289 180 N HA -0.180 4.572 4.740 0.019 0.000 0.184 180 N C 1.932 177.424 175.510 -0.030 0.000 1.016 180 N CA 1.548 54.596 53.050 -0.004 0.000 0.872 180 N CB -0.293 38.201 38.487 0.010 0.000 0.973 180 N HN 0.565 nan 8.380 nan 0.000 0.433 181 c N 0.161 118.713 118.600 -0.079 0.000 2.539 181 c HA 0.283 4.864 4.570 0.019 0.000 0.268 181 c C 0.736 174.744 174.090 -0.137 0.000 1.395 181 c CA -0.743 55.529 56.329 -0.094 0.000 1.757 181 c CB -0.567 41.878 42.510 -0.109 0.000 1.851 181 c HN -0.001 nan 8.230 nan 0.000 0.545 182 R N 2.294 122.678 120.500 -0.194 0.000 2.390 182 R HA 0.450 4.802 4.340 0.019 0.000 0.291 182 R C -0.467 175.782 176.300 -0.086 0.000 1.070 182 R CA 0.293 56.245 56.100 -0.247 0.000 1.014 182 R CB 0.490 30.498 30.300 -0.486 0.000 1.007 182 R HN 0.578 nan 8.270 nan 0.000 0.466 183 K N 1.467 121.837 120.400 -0.050 0.000 2.244 183 K HA 0.450 4.781 4.320 0.019 0.000 0.260 183 K C -0.776 175.940 176.600 0.193 0.000 0.951 183 K CA -0.722 55.619 56.287 0.089 0.000 0.826 183 K CB 2.225 34.640 32.500 -0.141 0.000 1.108 183 K HN 0.185 nan 8.250 nan 0.000 0.433 184 V N 3.801 123.842 119.914 0.212 0.000 2.495 184 V HA 0.339 4.471 4.120 0.019 0.000 0.298 184 V C -0.872 175.250 176.094 0.047 0.000 1.031 184 V CA -1.034 61.259 62.300 -0.011 0.000 0.871 184 V CB 1.572 33.099 31.823 -0.493 0.000 0.988 184 V HN 0.542 nan 8.190 nan 0.000 0.432 185 L N 6.246 127.286 121.223 -0.305 0.000 2.280 185 L HA 0.628 4.979 4.340 0.019 0.000 0.287 185 L C -0.461 176.222 176.870 -0.311 0.000 1.023 185 L CA 0.079 54.580 54.840 -0.565 0.000 0.819 185 L CB 1.514 42.830 42.059 -1.238 0.000 1.212 185 L HN 0.461 nan 8.230 nan 0.000 0.420 186 V N 6.362 126.175 119.914 -0.169 0.000 2.333 186 V HA 0.369 4.501 4.120 0.019 0.000 0.274 186 V C -0.182 175.847 176.094 -0.109 0.000 1.028 186 V CA -0.658 61.557 62.300 -0.142 0.000 0.851 186 V CB 1.486 33.282 31.823 -0.045 0.000 1.000 186 V HN 0.501 nan 8.190 nan 0.000 0.456 187 V N 4.674 124.509 119.914 -0.130 0.000 2.364 187 V HA 0.871 5.002 4.120 0.019 0.000 0.272 187 V C 0.676 176.752 176.094 -0.031 0.000 1.036 187 V CA 0.336 62.600 62.300 -0.060 0.000 0.880 187 V CB 0.529 32.306 31.823 -0.078 0.000 0.991 187 V HN 1.248 nan 8.190 nan 0.000 0.460 188 G N 3.757 112.562 108.800 0.008 0.000 2.784 188 G HA2 0.073 4.044 3.960 0.019 0.000 0.686 188 G HA3 0.073 4.044 3.960 0.019 0.000 0.686 188 G C -0.109 174.813 174.900 0.037 0.000 1.156 188 G CA -0.186 44.931 45.100 0.028 0.000 0.757 188 G HN 1.356 nan 8.290 nan 0.000 0.642 189 T N -0.546 114.039 114.554 0.052 0.000 3.399 189 T HA 0.627 4.988 4.350 0.019 0.000 0.305 189 T C 1.256 175.972 174.700 0.027 0.000 0.983 189 T CA 1.033 63.166 62.100 0.056 0.000 0.967 189 T CB 0.414 69.348 68.868 0.109 0.000 1.186 189 T HN 1.893 nan 8.240 nan 0.000 0.504 190 G N 2.479 111.296 108.800 0.029 0.000 2.525 190 G HA2 0.453 4.424 3.960 0.019 0.000 0.276 190 G HA3 0.453 4.424 3.960 0.019 0.000 0.276 190 G C -1.094 173.822 174.900 0.027 0.000 1.388 190 G CA -1.160 43.953 45.100 0.021 0.000 1.050 190 G HN 0.110 nan 8.290 nan 0.000 0.520 191 P HA -0.083 nan 4.420 nan 0.000 0.219 191 P C 1.828 179.151 177.300 0.038 0.000 1.146 191 P CA 0.759 63.878 63.100 0.031 0.000 0.808 191 P CB 0.158 31.886 31.700 0.046 0.000 0.779 192 I N 0.249 120.862 120.570 0.071 0.000 2.193 192 I HA -0.083 4.099 4.170 0.019 0.000 0.240 192 I C 2.698 178.886 176.117 0.119 0.000 1.084 192 I CA 1.789 63.136 61.300 0.078 0.000 1.365 192 I CB -2.201 35.892 38.000 0.156 0.000 1.064 192 I HN 0.008 nan 8.210 nan 0.000 0.410 193 G N 0.649 109.509 108.800 0.100 0.000 2.440 193 G HA2 -0.176 3.795 3.960 0.019 0.000 0.218 193 G HA3 -0.176 3.795 3.960 0.019 0.000 0.218 193 G C 1.872 176.817 174.900 0.075 0.000 1.154 193 G CA 1.013 46.167 45.100 0.090 0.000 0.767 193 G HN 0.262 nan 8.290 nan 0.000 0.552 194 V N 0.833 120.760 119.914 0.022 0.000 2.343 194 V HA -0.126 4.005 4.120 0.019 0.000 0.247 194 V C 2.925 178.969 176.094 -0.084 0.000 1.051 194 V CA 1.524 63.799 62.300 -0.041 0.000 1.036 194 V CB -0.387 31.399 31.823 -0.061 0.000 0.654 194 V HN 0.348 nan 8.190 nan 0.000 0.451 195 L N -1.735 119.455 121.223 -0.054 0.000 2.056 195 L HA -0.143 4.209 4.340 0.019 0.000 0.207 195 L C 2.407 179.206 176.870 -0.118 0.000 1.078 195 L CA 1.540 56.328 54.840 -0.087 0.000 0.749 195 L CB -0.592 41.425 42.059 -0.070 0.000 0.901 195 L HN 0.231 nan 8.230 nan 0.000 0.433 196 F N 0.428 120.298 119.950 -0.132 0.000 2.126 196 F HA -0.268 4.269 4.527 0.017 0.000 0.299 196 F C 2.664 178.470 175.800 0.011 0.000 1.096 196 F CA 1.974 59.914 58.000 -0.100 0.000 1.255 196 F CB -0.807 38.158 39.000 -0.059 0.000 0.997 196 F HN 0.011 nan 8.300 nan 0.000 0.479 197 T N 0.480 115.132 114.554 0.163 0.000 2.674 197 T HA -0.180 4.181 4.350 0.019 0.000 0.265 197 T C 2.219 176.856 174.700 -0.104 0.000 1.039 197 T CA 1.394 63.532 62.100 0.063 0.000 1.150 197 T CB -0.621 68.231 68.868 -0.025 0.000 0.864 197 T HN 0.132 nan 8.240 nan 0.000 0.427 198 L N 0.302 121.339 121.223 -0.310 0.000 2.042 198 L HA -0.110 4.242 4.340 0.019 0.000 0.210 198 L C 2.428 179.092 176.870 -0.343 0.000 1.076 198 L CA 0.921 55.378 54.840 -0.639 0.000 0.749 198 L CB -0.469 40.840 42.059 -1.249 0.000 0.893 198 L HN 0.217 nan 8.230 nan 0.000 0.432 199 L N -1.376 119.747 121.223 -0.167 0.000 2.072 199 L HA -0.115 4.237 4.340 0.019 0.000 0.205 199 L C 2.214 178.895 176.870 -0.316 0.000 1.079 199 L CA 1.630 56.326 54.840 -0.240 0.000 0.752 199 L CB -0.554 41.303 42.059 -0.337 0.000 0.906 199 L HN -0.005 nan 8.230 nan 0.000 0.436 200 F N 0.036 119.956 119.950 -0.050 0.000 2.171 200 F HA -0.132 4.406 4.527 0.018 0.000 0.300 200 F C 2.512 178.348 175.800 0.059 0.000 1.090 200 F CA 1.100 59.150 58.000 0.084 0.000 1.293 200 F CB -0.455 38.634 39.000 0.148 0.000 1.013 200 F HN 0.048 nan 8.300 nan 0.000 0.486 201 R N -0.397 120.200 120.500 0.161 0.000 2.115 201 R HA -0.068 4.284 4.340 0.019 0.000 0.230 201 R C 2.064 178.459 176.300 0.157 0.000 1.111 201 R CA 1.510 57.671 56.100 0.101 0.000 0.976 201 R CB -1.647 28.617 30.300 -0.061 0.000 0.870 201 R HN 0.230 nan 8.270 nan 0.000 0.445 202 T N 0.758 115.375 114.554 0.104 0.000 2.746 202 T HA -0.130 4.231 4.350 0.019 0.000 0.267 202 T C 1.327 176.116 174.700 0.149 0.000 1.039 202 T CA 1.197 63.373 62.100 0.127 0.000 1.142 202 T CB -0.258 68.627 68.868 0.030 0.000 0.866 202 T HN 0.166 nan 8.240 nan 0.000 0.444 203 Y N 0.833 121.218 120.300 0.141 0.000 2.561 203 Y HA 0.279 4.841 4.550 0.019 0.000 0.291 203 Y C 2.152 178.145 175.900 0.155 0.000 1.141 203 Y CA -0.213 57.977 58.100 0.150 0.000 1.303 203 Y CB -0.727 37.836 38.460 0.172 0.000 1.015 203 Y HN 0.395 nan 8.280 nan 0.000 0.547 204 G N -0.736 108.239 108.800 0.291 0.000 2.176 204 G HA2 -0.250 3.721 3.960 0.019 0.000 0.232 204 G HA3 -0.250 3.721 3.960 0.019 0.000 0.232 204 G C -0.069 174.928 174.900 0.162 0.000 0.986 204 G CA -0.147 45.069 45.100 0.193 0.000 0.643 204 G HN 0.150 nan 8.290 nan 0.000 0.522 205 L N 1.470 122.823 121.223 0.217 0.000 2.452 205 L HA 0.458 4.809 4.340 0.019 0.000 0.267 205 L C 0.968 177.903 176.870 0.109 0.000 1.188 205 L CA -0.010 54.916 54.840 0.142 0.000 0.821 205 L CB 0.498 42.651 42.059 0.158 0.000 1.102 205 L HN 0.252 nan 8.230 nan 0.000 0.470 206 E N 0.866 121.123 120.200 0.095 0.000 2.360 206 E HA 0.338 4.700 4.350 0.019 0.000 0.269 206 E C -1.076 175.637 176.600 0.188 0.000 1.022 206 E CA -0.306 56.168 56.400 0.123 0.000 0.887 206 E CB 1.190 31.034 29.700 0.240 0.000 0.990 206 E HN 0.227 nan 8.360 nan 0.000 0.426 207 V N 3.736 123.698 119.914 0.081 0.000 2.656 207 V HA 0.310 4.442 4.120 0.019 0.000 0.307 207 V C -0.752 175.391 176.094 0.082 0.000 1.051 207 V CA -0.941 61.445 62.300 0.143 0.000 0.893 207 V CB 1.590 33.447 31.823 0.056 0.000 0.999 207 V HN 0.656 nan 8.190 nan 0.000 0.426 208 W N 4.686 126.019 121.300 0.055 0.000 2.471 208 W HA 0.588 5.258 4.660 0.018 0.000 0.318 208 W C -0.448 176.036 176.519 -0.058 0.000 1.034 208 W CA -0.696 56.673 57.345 0.040 0.000 1.224 208 W CB 2.007 31.532 29.460 0.109 0.000 1.335 208 W HN 0.411 nan 8.180 nan 0.000 0.452 209 M N 2.980 122.640 119.600 0.100 0.000 2.277 209 M HA 0.552 5.044 4.480 0.019 0.000 0.350 209 M C 0.112 176.308 176.300 -0.174 0.000 1.180 209 M CA -0.152 55.155 55.300 0.011 0.000 1.103 209 M CB 1.391 34.054 32.600 0.105 0.000 1.577 209 M HN 0.341 nan 8.290 nan 0.000 0.459 210 A N 3.390 126.123 122.820 -0.146 0.000 2.374 210 A HA 0.760 5.092 4.320 0.019 0.000 0.305 210 A C -1.270 176.233 177.584 -0.134 0.000 1.053 210 A CA -0.622 51.304 52.037 -0.184 0.000 0.726 210 A CB 1.231 20.312 19.000 0.136 0.000 1.229 210 A HN 0.965 nan 8.150 nan 0.000 0.431 211 N N 0.031 118.608 118.700 -0.205 0.000 2.610 211 N HA 0.366 5.117 4.740 0.019 0.000 0.264 211 N C -0.589 174.892 175.510 -0.047 0.000 1.348 211 N CA -0.764 52.275 53.050 -0.017 0.000 0.819 211 N CB 1.502 40.063 38.487 0.123 0.000 1.521 211 N HN 0.573 nan 8.380 nan 0.000 0.497 212 R N 1.963 122.457 120.500 -0.009 0.000 4.792 212 R HA 0.207 4.559 4.340 0.019 0.000 0.205 212 R C -0.379 175.922 176.300 0.002 0.000 1.875 212 R CA 0.195 56.273 56.100 -0.037 0.000 1.588 212 R CB -0.657 29.633 30.300 -0.016 0.000 1.401 212 R HN 0.531 nan 8.270 nan 0.000 0.834 213 R N -2.005 118.516 120.500 0.035 0.000 2.979 213 R HA 0.209 4.560 4.340 0.019 0.000 0.286 213 R C -1.342 175.035 176.300 0.128 0.000 0.972 213 R CA -1.092 55.044 56.100 0.061 0.000 0.828 213 R CB 0.506 30.852 30.300 0.077 0.000 1.368 213 R HN -0.161 nan 8.270 nan 0.000 0.511 214 E N 0.806 121.041 120.200 0.058 0.000 2.345 214 E HA 0.378 4.740 4.350 0.019 0.000 0.259 214 E C -2.171 174.344 176.600 -0.143 0.000 1.117 214 E CA -1.869 54.520 56.400 -0.018 0.000 0.913 214 E CB 0.578 30.244 29.700 -0.056 0.000 1.057 214 E HN 0.352 nan 8.360 nan 0.000 0.432 215 P HA 0.048 nan 4.420 nan 0.000 0.274 215 P C -0.131 177.050 177.300 -0.198 0.000 1.231 215 P CA -0.187 62.627 63.100 -0.476 0.000 0.790 215 P CB 0.283 31.529 31.700 -0.758 0.000 0.951 216 T N -2.128 112.355 114.554 -0.118 0.000 2.726 216 T HA 0.052 4.414 4.350 0.019 0.000 0.294 216 T C 1.237 175.884 174.700 -0.089 0.000 1.013 216 T CA -0.263 61.799 62.100 -0.063 0.000 0.996 216 T CB 0.402 69.232 68.868 -0.063 0.000 1.016 216 T HN 0.531 nan 8.240 nan 0.000 0.529 217 E N -0.303 119.862 120.200 -0.058 0.000 2.058 217 E HA -0.154 4.207 4.350 0.019 0.000 0.194 217 E C 2.016 178.575 176.600 -0.068 0.000 0.997 217 E CA 1.406 57.770 56.400 -0.059 0.000 0.801 217 E CB -0.279 29.399 29.700 -0.036 0.000 0.746 217 E HN 0.523 nan 8.360 nan 0.000 0.450 218 V N 1.202 121.077 119.914 -0.064 0.000 2.287 218 V HA -0.271 3.861 4.120 0.019 0.000 0.248 218 V C 2.136 178.178 176.094 -0.086 0.000 1.053 218 V CA 2.360 64.620 62.300 -0.067 0.000 1.027 218 V CB -0.582 31.205 31.823 -0.060 0.000 0.646 218 V HN 0.313 nan 8.190 nan 0.000 0.447 219 E N -0.439 119.703 120.200 -0.096 0.000 2.110 219 E HA -0.297 4.064 4.350 0.019 0.000 0.193 219 E C 2.238 178.758 176.600 -0.134 0.000 0.988 219 E CA 1.340 57.676 56.400 -0.106 0.000 0.804 219 E CB -0.171 29.468 29.700 -0.103 0.000 0.745 219 E HN 0.518 nan 8.360 nan 0.000 0.458 220 Q N 0.356 120.066 119.800 -0.150 0.000 2.124 220 Q HA -0.134 4.218 4.340 0.019 0.000 0.202 220 Q C 1.982 177.915 176.000 -0.111 0.000 0.977 220 Q CA 2.008 57.723 55.803 -0.147 0.000 0.850 220 Q CB -0.332 28.324 28.738 -0.137 0.000 0.901 220 Q HN 0.176 nan 8.270 nan 0.000 0.429 221 T N -0.391 114.106 114.554 -0.095 0.000 2.684 221 T HA -0.139 4.222 4.350 0.019 0.000 0.267 221 T C 1.766 176.402 174.700 -0.107 0.000 1.036 221 T CA 1.631 63.681 62.100 -0.083 0.000 1.148 221 T CB -0.433 68.395 68.868 -0.067 0.000 0.863 221 T HN 0.128 nan 8.240 nan 0.000 0.436 222 V N 1.173 121.008 119.914 -0.132 0.000 2.358 222 V HA -0.120 4.012 4.120 0.019 0.000 0.246 222 V C 2.394 178.373 176.094 -0.192 0.000 1.047 222 V CA 1.319 63.505 62.300 -0.190 0.000 1.035 222 V CB -0.706 30.998 31.823 -0.197 0.000 0.658 222 V HN 0.439 nan 8.190 nan 0.000 0.452 223 I N 0.047 120.532 120.570 -0.141 0.000 2.118 223 I HA -0.303 3.878 4.170 0.019 0.000 0.241 223 I C 2.625 178.669 176.117 -0.122 0.000 1.070 223 I CA 1.990 63.218 61.300 -0.121 0.000 1.327 223 I CB -0.306 37.637 38.000 -0.095 0.000 1.034 223 I HN 0.387 nan 8.210 nan 0.000 0.405 224 E N -0.058 120.081 120.200 -0.103 0.000 2.046 224 E HA -0.243 4.119 4.350 0.019 0.000 0.190 224 E C 2.107 178.668 176.600 -0.065 0.000 0.982 224 E CA 1.023 57.376 56.400 -0.077 0.000 0.800 224 E CB -0.091 29.573 29.700 -0.061 0.000 0.756 224 E HN 0.451 nan 8.360 nan 0.000 0.449 225 E N 0.293 120.451 120.200 -0.072 0.000 2.107 225 E HA -0.127 4.235 4.350 0.019 0.000 0.191 225 E C 1.784 178.376 176.600 -0.014 0.000 0.982 225 E CA 1.557 57.946 56.400 -0.019 0.000 0.809 225 E CB 0.188 29.889 29.700 0.001 0.000 0.756 225 E HN 0.262 nan 8.360 nan 0.000 0.459 226 T N -2.000 112.434 114.554 -0.200 0.000 3.107 226 T HA 0.132 4.494 4.350 0.019 0.000 0.249 226 T C 0.378 174.995 174.700 -0.139 0.000 1.096 226 T CA -0.129 61.783 62.100 -0.313 0.000 1.012 226 T CB -0.007 68.460 68.868 -0.669 0.000 0.977 226 T HN 0.072 nan 8.240 nan 0.000 0.527 227 K N 1.379 121.715 120.400 -0.107 0.000 3.244 227 K HA -0.117 4.215 4.320 0.019 0.000 0.270 227 K C -0.661 175.845 176.600 -0.157 0.000 1.016 227 K CA 0.445 56.672 56.287 -0.100 0.000 0.754 227 K CB -2.321 30.149 32.500 -0.050 0.000 1.326 227 K HN 0.466 nan 8.250 nan 0.000 0.465 228 T N 1.014 115.457 114.554 -0.184 0.000 2.925 228 T HA 0.314 4.676 4.350 0.019 0.000 0.285 228 T C 0.272 174.810 174.700 -0.271 0.000 1.021 228 T CA -0.858 61.105 62.100 -0.229 0.000 1.042 228 T CB 1.014 69.779 68.868 -0.172 0.000 1.037 228 T HN 0.170 nan 8.240 nan 0.000 0.481 229 N N 0.970 119.387 118.700 -0.473 0.000 2.495 229 N HA 0.362 5.113 4.740 0.019 0.000 0.280 229 N C -1.334 174.077 175.510 -0.166 0.000 1.168 229 N CA -0.378 52.361 53.050 -0.518 0.000 0.978 229 N CB 1.542 39.174 38.487 -1.425 0.000 1.191 229 N HN 0.581 nan 8.380 nan 0.000 0.497 230 Y N 0.657 120.902 120.300 -0.092 0.000 2.442 230 Y HA 0.363 4.923 4.550 0.018 0.000 0.344 230 Y C -1.599 174.439 175.900 0.230 0.000 0.976 230 Y CA -0.979 57.158 58.100 0.063 0.000 1.040 230 Y CB 1.254 39.716 38.460 0.003 0.000 1.228 230 Y HN 0.486 nan 8.280 nan 0.000 0.451 231 Y N 5.907 125.940 120.300 -0.444 0.000 2.361 231 Y HA 0.364 4.925 4.550 0.019 0.000 0.337 231 Y C -0.952 174.681 175.900 -0.446 0.000 0.965 231 Y CA -1.233 56.732 58.100 -0.223 0.000 1.091 231 Y CB 1.225 39.659 38.460 -0.042 0.000 1.182 231 Y HN 0.754 nan 8.280 nan 0.000 0.450 232 N N 3.187 121.474 118.700 -0.690 0.000 2.401 232 N HA 0.115 4.866 4.740 0.019 0.000 0.255 232 N C 0.073 174.995 175.510 -0.981 0.000 1.110 232 N CA 0.231 52.955 53.050 -0.542 0.000 0.949 232 N CB 0.625 38.988 38.487 -0.207 0.000 1.110 232 N HN 0.662 nan 8.380 nan 0.000 0.490 233 S N 1.391 116.678 115.700 -0.688 0.000 2.614 233 S HA 0.052 4.534 4.470 0.019 0.000 0.230 233 S C 1.313 175.686 174.600 -0.378 0.000 0.952 233 S CA -0.472 57.320 58.200 -0.680 0.000 0.949 233 S CB 0.377 63.198 63.200 -0.632 0.000 0.786 233 S HN 0.454 nan 8.310 nan 0.000 0.478 234 S N 3.174 118.705 115.700 -0.281 0.000 2.387 234 S HA -0.040 4.442 4.470 0.019 0.000 0.230 234 S C 1.221 175.754 174.600 -0.112 0.000 1.035 234 S CA 1.146 59.259 58.200 -0.146 0.000 1.014 234 S CB -0.277 62.855 63.200 -0.113 0.000 0.836 234 S HN 0.656 nan 8.310 nan 0.000 0.466 235 N N 0.684 119.303 118.700 -0.136 0.000 2.328 235 N HA 0.335 5.087 4.740 0.019 0.000 0.247 235 N C 0.569 176.051 175.510 -0.046 0.000 1.165 235 N CA 0.559 53.567 53.050 -0.070 0.000 0.873 235 N CB 0.998 39.455 38.487 -0.051 0.000 1.125 235 N HN 0.427 nan 8.380 nan 0.000 0.513 236 G N 0.567 109.313 108.800 -0.090 0.000 2.582 236 G HA2 -0.267 3.704 3.960 0.019 0.000 0.222 236 G HA3 -0.267 3.704 3.960 0.019 0.000 0.222 236 G C -0.464 174.396 174.900 -0.068 0.000 1.311 236 G CA -0.589 44.503 45.100 -0.014 0.000 0.915 236 G HN 0.260 nan 8.290 nan 0.000 0.528 237 Y N 0.282 120.662 120.300 0.133 0.000 2.481 237 Y HA 0.228 4.789 4.550 0.017 0.000 0.247 237 Y C 2.240 178.144 175.900 0.006 0.000 1.151 237 Y CA 0.576 58.731 58.100 0.093 0.000 1.238 237 Y CB 0.536 38.993 38.460 -0.005 0.000 1.179 237 Y HN 0.468 nan 8.280 nan 0.000 0.524 238 D N 0.711 121.194 120.400 0.138 0.000 2.133 238 D HA -0.175 4.477 4.640 0.019 0.000 0.195 238 D C 1.874 178.199 176.300 0.042 0.000 0.997 238 D CA 1.450 55.493 54.000 0.071 0.000 0.840 238 D CB 0.132 40.966 40.800 0.057 0.000 0.947 238 D HN 0.065 nan 8.370 nan 0.000 0.452 239 K N 0.103 120.554 120.400 0.086 0.000 2.097 239 K HA -0.044 4.288 4.320 0.019 0.000 0.206 239 K C 1.876 178.459 176.600 -0.028 0.000 1.049 239 K CA 0.219 56.557 56.287 0.085 0.000 0.933 239 K CB -0.603 32.017 32.500 0.201 0.000 0.717 239 K HN 0.083 nan 8.250 nan 0.000 0.442 240 L N 1.278 122.335 121.223 -0.277 0.000 2.027 240 L HA -0.124 4.227 4.340 0.019 0.000 0.206 240 L C 2.050 178.780 176.870 -0.234 0.000 1.074 240 L CA 1.861 56.392 54.840 -0.515 0.000 0.745 240 L CB -0.470 40.925 42.059 -1.106 0.000 0.898 240 L HN 0.092 nan 8.230 nan 0.000 0.433 241 K N -0.692 119.628 120.400 -0.133 0.000 2.032 241 K HA -0.223 4.109 4.320 0.019 0.000 0.209 241 K C 1.745 178.285 176.600 -0.100 0.000 1.048 241 K CA 1.970 58.201 56.287 -0.093 0.000 0.927 241 K CB -0.176 32.301 32.500 -0.040 0.000 0.712 241 K HN 0.374 nan 8.250 nan 0.000 0.441 242 D N -0.311 120.050 120.400 -0.066 0.000 2.117 242 D HA -0.143 4.508 4.640 0.019 0.000 0.197 242 D C 1.958 178.223 176.300 -0.058 0.000 0.987 242 D CA 1.318 55.289 54.000 -0.049 0.000 0.829 242 D CB -0.240 40.550 40.800 -0.018 0.000 0.961 242 D HN 0.204 nan 8.370 nan 0.000 0.460 243 S N -0.702 114.960 115.700 -0.063 0.000 2.371 243 S HA -0.026 4.455 4.470 0.019 0.000 0.221 243 S C 1.838 176.383 174.600 -0.091 0.000 1.036 243 S CA 0.658 58.831 58.200 -0.045 0.000 0.965 243 S CB -0.002 63.202 63.200 0.007 0.000 0.845 243 S HN 0.042 nan 8.310 nan 0.000 0.475 244 V N 0.514 120.317 119.914 -0.184 0.000 3.263 244 V HA 0.403 4.535 4.120 0.019 0.000 0.248 244 V C 1.487 177.324 176.094 -0.427 0.000 1.145 244 V CA 0.658 62.760 62.300 -0.329 0.000 1.107 244 V CB -0.557 30.922 31.823 -0.574 0.000 0.797 244 V HN 0.832 nan 8.190 nan 0.000 0.467 245 G N 0.841 109.432 108.800 -0.347 0.000 2.484 245 G HA2 -0.185 3.787 3.960 0.019 0.000 0.225 245 G HA3 -0.185 3.787 3.960 0.019 0.000 0.225 245 G C -0.299 174.359 174.900 -0.404 0.000 1.250 245 G CA -0.161 44.749 45.100 -0.316 0.000 0.926 245 G HN 0.344 nan 8.290 nan 0.000 0.581 246 K N -0.747 119.425 120.400 -0.379 0.000 2.168 246 K HA 0.724 5.055 4.320 0.019 0.000 0.239 246 K C -1.000 175.299 176.600 -0.502 0.000 0.999 246 K CA -0.495 55.621 56.287 -0.285 0.000 0.900 246 K CB 1.178 33.603 32.500 -0.124 0.000 1.111 246 K HN 0.273 nan 8.250 nan 0.000 0.452 247 F N 0.347 120.189 119.950 -0.181 0.000 2.508 247 F HA 0.192 4.732 4.527 0.022 0.000 0.325 247 F C 1.141 176.898 175.800 -0.071 0.000 1.090 247 F CA -0.536 57.364 58.000 -0.166 0.000 0.945 247 F CB 1.659 40.542 39.000 -0.194 0.000 1.156 247 F HN 0.557 nan 8.300 nan 0.000 0.463 248 D N 0.954 121.433 120.400 0.133 0.000 2.234 248 D HA 0.028 4.679 4.640 0.019 0.000 0.205 248 D C -0.038 176.423 176.300 0.267 0.000 0.962 248 D CA 1.345 55.479 54.000 0.224 0.000 0.855 248 D CB 0.641 41.581 40.800 0.233 0.000 0.951 248 D HN 0.042 nan 8.370 nan 0.000 0.500 249 V N 1.522 121.540 119.914 0.174 0.000 2.686 249 V HA 0.383 4.514 4.120 0.019 0.000 0.306 249 V C -0.430 175.644 176.094 -0.033 0.000 1.065 249 V CA -0.720 61.627 62.300 0.079 0.000 0.894 249 V CB 2.801 34.646 31.823 0.036 0.000 1.004 249 V HN -0.095 nan 8.190 nan 0.000 0.424 250 I N 5.093 125.616 120.570 -0.079 0.000 2.465 250 I HA 0.511 4.692 4.170 0.019 0.000 0.291 250 I C -1.092 174.919 176.117 -0.176 0.000 1.014 250 I CA -0.640 60.549 61.300 -0.186 0.000 1.093 250 I CB 2.107 39.981 38.000 -0.211 0.000 1.267 250 I HN 0.329 nan 8.210 nan 0.000 0.431 251 I N 4.489 124.912 120.570 -0.245 0.000 2.362 251 I HA 0.209 4.390 4.170 0.019 0.000 0.289 251 I C -0.292 175.661 176.117 -0.273 0.000 0.994 251 I CA -0.390 60.718 61.300 -0.321 0.000 1.158 251 I CB 1.429 39.049 38.000 -0.633 0.000 1.315 251 I HN 0.522 nan 8.210 nan 0.000 0.451 252 D N 6.047 126.333 120.400 -0.190 0.000 2.365 252 D HA 0.405 5.057 4.640 0.019 0.000 0.237 252 D C 0.293 176.540 176.300 -0.089 0.000 1.190 252 D CA -0.145 53.781 54.000 -0.123 0.000 0.867 252 D CB 1.102 41.856 40.800 -0.077 0.000 1.050 252 D HN 0.614 nan 8.370 nan 0.000 0.491 253 A N 3.188 125.955 122.820 -0.087 0.000 2.701 253 A HA 0.200 4.532 4.320 0.019 0.000 0.297 253 A C 1.435 179.045 177.584 0.044 0.000 1.197 253 A CA 0.108 52.144 52.037 -0.002 0.000 0.963 253 A CB -0.286 18.681 19.000 -0.056 0.000 1.175 253 A HN 0.577 nan 8.150 nan 0.000 0.531 254 T N -4.130 110.444 114.554 0.033 0.000 2.953 254 T HA 0.320 4.682 4.350 0.019 0.000 0.247 254 T C 1.614 176.354 174.700 0.068 0.000 1.029 254 T CA 1.243 63.372 62.100 0.048 0.000 1.144 254 T CB -0.554 68.336 68.868 0.037 0.000 0.870 254 T HN 1.677 nan 8.240 nan 0.000 0.446 255 G N 1.830 110.671 108.800 0.068 0.000 2.249 255 G HA2 0.052 4.024 3.960 0.019 0.000 0.273 255 G HA3 0.052 4.024 3.960 0.019 0.000 0.273 255 G C 0.313 175.262 174.900 0.081 0.000 1.036 255 G CA 0.371 45.526 45.100 0.092 0.000 0.824 255 G HN 1.140 nan 8.290 nan 0.000 0.504 256 A N -1.037 121.820 122.820 0.062 0.000 3.521 256 A HA 0.752 5.083 4.320 0.019 0.000 0.181 256 A C 0.419 178.031 177.584 0.047 0.000 1.386 256 A CA 0.287 52.356 52.037 0.054 0.000 0.873 256 A CB 0.369 19.399 19.000 0.051 0.000 1.634 256 A HN 0.342 nan 8.150 nan 0.000 0.551 257 D N 0.139 120.563 120.400 0.040 0.000 2.389 257 D HA 0.184 4.836 4.640 0.019 0.000 0.247 257 D C 1.563 177.880 176.300 0.028 0.000 1.128 257 D CA 0.487 54.508 54.000 0.034 0.000 0.884 257 D CB 1.414 42.233 40.800 0.031 0.000 1.194 257 D HN 0.359 nan 8.370 nan 0.000 0.441 258 V N 2.030 121.958 119.914 0.024 0.000 2.867 258 V HA -0.214 3.917 4.120 0.019 0.000 0.260 258 V C 1.498 177.596 176.094 0.007 0.000 1.099 258 V CA 1.380 63.689 62.300 0.015 0.000 1.122 258 V CB -0.834 30.999 31.823 0.015 0.000 0.708 258 V HN 0.432 nan 8.190 nan 0.000 0.490 259 N N 0.548 119.256 118.700 0.013 0.000 2.443 259 N HA -0.090 4.662 4.740 0.019 0.000 0.184 259 N C 1.516 177.031 175.510 0.009 0.000 1.037 259 N CA 1.341 54.398 53.050 0.012 0.000 0.896 259 N CB -0.504 37.995 38.487 0.019 0.000 0.959 259 N HN 0.590 nan 8.380 nan 0.000 0.442 260 I N 0.905 121.482 120.570 0.012 0.000 2.248 260 I HA -0.264 3.917 4.170 0.019 0.000 0.248 260 I C 1.467 177.550 176.117 -0.057 0.000 1.107 260 I CA 1.376 62.677 61.300 0.001 0.000 1.373 260 I CB -0.137 37.868 38.000 0.008 0.000 1.055 260 I HN 0.179 nan 8.210 nan 0.000 0.418 261 L N -0.106 121.086 121.223 -0.052 0.000 2.083 261 L HA -0.108 4.243 4.340 0.019 0.000 0.209 261 L C 2.583 179.406 176.870 -0.077 0.000 1.083 261 L CA 1.307 56.102 54.840 -0.075 0.000 0.752 261 L CB -1.614 40.415 42.059 -0.050 0.000 0.899 261 L HN 0.417 nan 8.230 nan 0.000 0.433 262 G N -0.024 108.748 108.800 -0.047 0.000 2.432 262 G HA2 -0.238 3.733 3.960 0.019 0.000 0.219 262 G HA3 -0.238 3.733 3.960 0.019 0.000 0.219 262 G C 1.413 176.284 174.900 -0.049 0.000 1.135 262 G CA 0.582 45.660 45.100 -0.037 0.000 0.767 262 G HN 0.322 nan 8.290 nan 0.000 0.550 263 N N 0.316 118.983 118.700 -0.054 0.000 2.216 263 N HA -0.090 4.661 4.740 0.019 0.000 0.183 263 N C 2.448 177.816 175.510 -0.236 0.000 1.017 263 N CA 1.679 54.696 53.050 -0.055 0.000 0.861 263 N CB -0.197 38.329 38.487 0.066 0.000 0.986 263 N HN 0.397 nan 8.380 nan 0.000 0.428 264 V N -1.808 117.901 119.914 -0.342 0.000 3.307 264 V HA 0.196 4.328 4.120 0.019 0.000 0.253 264 V C 2.042 177.983 176.094 -0.255 0.000 1.149 264 V CA 0.346 62.368 62.300 -0.463 0.000 1.112 264 V CB -0.506 30.980 31.823 -0.562 0.000 0.777 264 V HN 0.016 nan 8.190 nan 0.000 0.464 265 I N 1.152 121.623 120.570 -0.165 0.000 2.248 265 I HA -0.112 4.069 4.170 0.019 0.000 0.248 265 I C -0.208 175.859 176.117 -0.084 0.000 1.107 265 I CA 1.779 63.016 61.300 -0.105 0.000 1.373 265 I CB -1.196 36.760 38.000 -0.074 0.000 1.055 265 I HN 0.380 nan 8.210 nan 0.000 0.418 266 P HA -0.100 nan 4.420 nan 0.000 0.231 266 P C 1.144 178.413 177.300 -0.052 0.000 1.158 266 P CA 1.026 64.091 63.100 -0.058 0.000 0.763 266 P CB 0.067 31.740 31.700 -0.045 0.000 0.805 267 L N -2.277 118.904 121.223 -0.070 0.000 2.640 267 L HA 0.173 4.525 4.340 0.019 0.000 0.230 267 L C 0.658 177.552 176.870 0.040 0.000 1.123 267 L CA -0.011 54.820 54.840 -0.015 0.000 0.900 267 L CB -0.453 41.583 42.059 -0.038 0.000 1.146 267 L HN -0.035 nan 8.230 nan 0.000 0.484 268 L N 0.307 121.525 121.223 -0.007 0.000 2.319 268 L HA 0.543 4.895 4.340 0.019 0.000 0.280 268 L C 0.926 177.805 176.870 0.014 0.000 1.099 268 L CA 0.040 54.889 54.840 0.015 0.000 0.828 268 L CB 0.518 42.569 42.059 -0.013 0.000 1.150 268 L HN 0.097 nan 8.230 nan 0.000 0.442 269 G N 4.651 113.468 108.800 0.029 0.000 2.588 269 G HA2 0.308 4.280 3.960 0.019 0.000 0.281 269 G HA3 0.308 4.280 3.960 0.019 0.000 0.281 269 G C -0.380 174.541 174.900 0.035 0.000 1.236 269 G CA -0.881 44.225 45.100 0.010 0.000 0.969 269 G HN 0.675 nan 8.290 nan 0.000 0.504 270 R N 0.513 121.031 120.500 0.031 0.000 2.585 270 R HA -0.012 4.340 4.340 0.019 0.000 0.275 270 R C 0.161 176.513 176.300 0.088 0.000 1.018 270 R CA 0.399 56.527 56.100 0.047 0.000 1.072 270 R CB 0.104 30.427 30.300 0.038 0.000 0.953 270 R HN 0.648 nan 8.270 nan 0.000 0.419 271 N N -0.981 117.761 118.700 0.069 0.000 2.828 271 N HA -0.146 4.606 4.740 0.019 0.000 0.248 271 N C 0.258 175.798 175.510 0.050 0.000 1.044 271 N CA 1.440 54.527 53.050 0.062 0.000 0.851 271 N CB -1.402 37.159 38.487 0.123 0.000 1.136 271 N HN 0.835 nan 8.380 nan 0.000 0.572 272 G N -0.381 108.461 108.800 0.070 0.000 2.599 272 G HA2 0.518 4.489 3.960 0.019 0.000 0.264 272 G HA3 0.518 4.489 3.960 0.019 0.000 0.264 272 G C -0.162 174.743 174.900 0.008 0.000 1.200 272 G CA -0.138 45.012 45.100 0.083 0.000 0.896 272 G HN 0.103 nan 8.290 nan 0.000 0.536 273 V N 0.708 120.632 119.914 0.017 0.000 2.531 273 V HA 0.326 4.457 4.120 0.019 0.000 0.301 273 V C -0.585 175.509 176.094 0.000 0.000 1.034 273 V CA -0.718 61.575 62.300 -0.012 0.000 0.865 273 V CB 1.546 33.351 31.823 -0.030 0.000 0.995 273 V HN 0.654 nan 8.190 nan 0.000 0.424 274 L N 4.821 126.034 121.223 -0.016 0.000 2.255 274 L HA 0.794 5.145 4.340 0.019 0.000 0.289 274 L C 0.620 177.478 176.870 -0.019 0.000 1.046 274 L CA 0.300 55.119 54.840 -0.034 0.000 0.816 274 L CB 0.837 42.868 42.059 -0.047 0.000 1.197 274 L HN 0.724 nan 8.230 nan 0.000 0.427 275 G N 6.554 115.341 108.800 -0.021 0.000 2.327 275 G HA2 0.467 4.438 3.960 0.019 0.000 0.302 275 G HA3 0.467 4.438 3.960 0.019 0.000 0.302 275 G C -0.656 174.237 174.900 -0.011 0.000 1.113 275 G CA -0.571 44.535 45.100 0.010 0.000 0.921 275 G HN 0.608 nan 8.290 nan 0.000 0.425 276 L N 3.324 124.554 121.223 0.011 0.000 2.259 276 L HA 0.344 4.695 4.340 0.019 0.000 0.288 276 L C 0.501 177.379 176.870 0.012 0.000 1.051 276 L CA -0.553 54.283 54.840 -0.006 0.000 0.824 276 L CB 0.912 42.959 42.059 -0.019 0.000 1.206 276 L HN 0.684 nan 8.230 nan 0.000 0.429 277 F N 1.447 121.300 119.950 -0.162 0.000 2.557 277 F HA 0.379 4.917 4.527 0.018 0.000 0.278 277 F C 1.702 177.273 175.800 -0.382 0.000 1.051 277 F CA -0.092 57.792 58.000 -0.193 0.000 1.357 277 F CB 0.428 39.403 39.000 -0.041 0.000 1.104 277 F HN 0.415 nan 8.300 nan 0.000 0.654 278 G N 0.719 109.499 108.800 -0.033 0.000 2.554 278 G HA2 0.140 4.112 3.960 0.019 0.000 0.238 278 G HA3 0.140 4.112 3.960 0.019 0.000 0.238 278 G C -1.128 173.585 174.900 -0.311 0.000 1.259 278 G CA -0.391 44.622 45.100 -0.145 0.000 0.843 278 G HN 0.210 nan 8.290 nan 0.000 0.582 279 F N 1.336 121.293 119.950 0.012 0.000 2.313 279 F HA 0.263 4.801 4.527 0.018 0.000 0.369 279 F C 1.099 176.906 175.800 0.010 0.000 1.109 279 F CA -0.605 57.389 58.000 -0.010 0.000 1.132 279 F CB 1.086 40.071 39.000 -0.024 0.000 1.291 279 F HN 0.238 nan 8.300 nan 0.000 0.496 280 S N 0.968 116.763 115.700 0.159 0.000 2.568 280 S HA 0.076 4.557 4.470 0.019 0.000 0.282 280 S C 1.175 175.832 174.600 0.096 0.000 1.338 280 S CA 0.012 58.272 58.200 0.100 0.000 1.045 280 S CB 0.926 64.164 63.200 0.063 0.000 0.873 280 S HN 0.790 nan 8.310 nan 0.000 0.516 281 T N -1.912 112.685 114.554 0.072 0.000 2.959 281 T HA 0.311 4.672 4.350 0.019 0.000 0.254 281 T C 0.425 175.150 174.700 0.040 0.000 1.003 281 T CA 0.165 62.300 62.100 0.058 0.000 0.950 281 T CB 0.036 68.941 68.868 0.061 0.000 1.090 281 T HN 0.645 nan 8.240 nan 0.000 0.503 282 S N -0.584 115.139 115.700 0.038 0.000 2.643 282 S HA 0.738 5.220 4.470 0.019 0.000 0.270 282 S C -0.030 174.586 174.600 0.026 0.000 1.166 282 S CA -0.351 57.866 58.200 0.029 0.000 0.815 282 S CB 1.274 64.490 63.200 0.027 0.000 1.139 282 S HN 1.574 nan 8.310 nan 0.000 0.472 283 G N 0.010 108.822 108.800 0.021 0.000 2.707 283 G HA2 0.318 4.289 3.960 0.019 0.000 0.686 283 G HA3 0.318 4.289 3.960 0.019 0.000 0.686 283 G C -0.469 174.441 174.900 0.017 0.000 1.315 283 G CA -0.240 44.871 45.100 0.019 0.000 0.832 283 G HN 1.829 nan 8.290 nan 0.000 0.573 284 S N -1.431 114.278 115.700 0.015 0.000 2.614 284 S HA 0.647 5.129 4.470 0.019 0.000 0.288 284 S C -0.630 173.977 174.600 0.012 0.000 1.137 284 S CA 0.138 58.346 58.200 0.013 0.000 0.992 284 S CB 1.728 64.935 63.200 0.012 0.000 1.026 284 S HN 1.990 nan 8.310 nan 0.000 0.486 285 V N 7.141 127.061 119.914 0.010 0.000 2.398 285 V HA 0.723 4.855 4.120 0.019 0.000 0.286 285 V C -2.247 173.852 176.094 0.008 0.000 1.026 285 V CA -1.862 60.443 62.300 0.007 0.000 0.868 285 V CB 1.426 33.250 31.823 0.002 0.000 0.982 285 V HN 0.866 nan 8.190 nan 0.000 0.443 286 P HA 0.432 nan 4.420 nan 0.000 0.292 286 P C -1.348 175.957 177.300 0.008 0.000 1.287 286 P CA -0.534 62.574 63.100 0.012 0.000 0.800 286 P CB 1.350 33.059 31.700 0.015 0.000 0.945 287 L N 4.487 125.718 121.223 0.012 0.000 2.294 287 L HA 0.284 4.636 4.340 0.019 0.000 0.283 287 L C 0.584 177.470 176.870 0.025 0.000 1.015 287 L CA -0.415 54.431 54.840 0.009 0.000 0.831 287 L CB 0.788 42.851 42.059 0.006 0.000 1.217 287 L HN 0.479 nan 8.230 nan 0.000 0.420 288 D N 1.902 122.310 120.400 0.013 0.000 2.383 288 D HA -0.022 4.630 4.640 0.019 0.000 0.248 288 D C 1.156 177.478 176.300 0.035 0.000 1.170 288 D CA -0.237 53.787 54.000 0.040 0.000 0.977 288 D CB 0.625 41.420 40.800 -0.008 0.000 1.120 288 D HN 0.568 nan 8.370 nan 0.000 0.481 289 Y N -0.117 120.187 120.300 0.006 0.000 2.274 289 Y HA -0.070 4.491 4.550 0.019 0.000 0.290 289 Y C 2.006 177.914 175.900 0.014 0.000 1.145 289 Y CA 1.044 59.148 58.100 0.007 0.000 1.203 289 Y CB -0.380 38.085 38.460 0.008 0.000 0.984 289 Y HN 0.198 nan 8.280 nan 0.000 0.533 290 K N 0.295 120.268 120.400 -0.711 0.000 2.057 290 K HA -0.113 4.219 4.320 0.019 0.000 0.207 290 K C 2.050 178.540 176.600 -0.182 0.000 1.049 290 K CA 1.955 57.955 56.287 -0.478 0.000 0.931 290 K CB -0.430 31.770 32.500 -0.501 0.000 0.714 290 K HN 0.366 nan 8.250 nan 0.000 0.440 291 T N 1.984 116.455 114.554 -0.138 0.000 2.777 291 T HA -0.078 4.283 4.350 0.019 0.000 0.266 291 T C 1.930 176.611 174.700 -0.031 0.000 1.040 291 T CA 1.047 63.107 62.100 -0.067 0.000 1.141 291 T CB -0.136 68.700 68.868 -0.054 0.000 0.868 291 T HN 0.086 nan 8.240 nan 0.000 0.444 292 L N 1.066 122.280 121.223 -0.015 0.000 2.109 292 L HA -0.118 4.234 4.340 0.019 0.000 0.207 292 L C 2.836 179.713 176.870 0.011 0.000 1.086 292 L CA 1.040 55.884 54.840 0.006 0.000 0.760 292 L CB -0.552 41.522 42.059 0.025 0.000 0.910 292 L HN 0.336 nan 8.230 nan 0.000 0.437 293 Q N -0.476 119.341 119.800 0.028 0.000 2.167 293 Q HA -0.217 4.135 4.340 0.019 0.000 0.202 293 Q C 1.913 177.966 176.000 0.090 0.000 0.970 293 Q CA 1.441 57.270 55.803 0.043 0.000 0.855 293 Q CB -0.502 28.301 28.738 0.108 0.000 0.911 293 Q HN 0.332 nan 8.270 nan 0.000 0.438 294 E N 0.887 121.134 120.200 0.079 0.000 2.107 294 E HA -0.089 4.272 4.350 0.019 0.000 0.191 294 E C 1.927 178.566 176.600 0.065 0.000 0.982 294 E CA 0.890 57.346 56.400 0.093 0.000 0.809 294 E CB -0.067 29.649 29.700 0.027 0.000 0.756 294 E HN 0.544 nan 8.360 nan 0.000 0.459 295 I N 0.444 121.028 120.570 0.024 0.000 2.208 295 I HA -0.295 3.886 4.170 0.019 0.000 0.245 295 I C 2.462 178.580 176.117 0.002 0.000 1.097 295 I CA 0.775 62.080 61.300 0.008 0.000 1.363 295 I CB -0.164 37.834 38.000 -0.005 0.000 1.051 295 I HN -0.020 nan 8.210 nan 0.000 0.413 296 V N 0.076 119.976 119.914 -0.024 0.000 2.261 296 V HA -0.340 3.792 4.120 0.019 0.000 0.246 296 V C 2.244 178.297 176.094 -0.068 0.000 1.047 296 V CA 2.178 64.433 62.300 -0.076 0.000 1.015 296 V CB -0.993 30.741 31.823 -0.149 0.000 0.642 296 V HN 0.438 nan 8.190 nan 0.000 0.446 297 H N 0.331 119.401 119.070 0.000 0.000 2.489 297 H HA -0.096 4.471 4.556 0.019 0.000 0.293 297 H C 1.941 177.269 175.328 -0.000 0.000 1.066 297 H CA 1.657 57.706 56.048 0.000 0.000 1.305 297 H CB 0.100 29.861 29.762 -0.001 0.000 1.386 297 H HN 0.632 nan 8.280 nan 0.000 0.551 298 T N -3.114 111.505 114.554 0.108 0.000 3.132 298 T HA 0.087 4.449 4.350 0.019 0.000 0.274 298 T C 0.275 174.998 174.700 0.038 0.000 1.011 298 T CA -0.398 61.742 62.100 0.066 0.000 0.899 298 T CB 0.063 68.961 68.868 0.051 0.000 1.089 298 T HN 0.326 nan 8.240 nan 0.000 0.543 299 N N 1.344 120.058 118.700 0.024 0.000 2.725 299 N HA -0.143 4.609 4.740 0.019 0.000 0.249 299 N C -0.527 174.978 175.510 -0.008 0.000 1.103 299 N CA 0.722 53.774 53.050 0.003 0.000 0.707 299 N CB -0.995 37.494 38.487 0.005 0.000 1.043 299 N HN 0.631 nan 8.380 nan 0.000 0.553 300 K N 0.445 120.843 120.400 -0.003 0.000 2.202 300 K HA 0.335 4.667 4.320 0.019 0.000 0.264 300 K C 0.597 177.185 176.600 -0.021 0.000 1.010 300 K CA 0.203 56.484 56.287 -0.010 0.000 0.940 300 K CB 1.079 33.577 32.500 -0.003 0.000 0.983 300 K HN 0.029 nan 8.250 nan 0.000 0.475 301 T N 1.894 116.431 114.554 -0.027 0.000 2.893 301 T HA 0.555 4.917 4.350 0.019 0.000 0.293 301 T C -1.027 173.661 174.700 -0.019 0.000 1.027 301 T CA -0.761 61.323 62.100 -0.027 0.000 0.988 301 T CB 0.541 69.385 68.868 -0.040 0.000 1.043 301 T HN 0.370 nan 8.240 nan 0.000 0.461 302 I N 5.363 125.927 120.570 -0.011 0.000 2.406 302 I HA 0.539 4.721 4.170 0.019 0.000 0.290 302 I C -0.630 175.490 176.117 0.005 0.000 0.999 302 I CA -0.858 60.438 61.300 -0.007 0.000 1.124 302 I CB 1.738 39.733 38.000 -0.008 0.000 1.289 302 I HN 0.511 nan 8.210 nan 0.000 0.441 303 I N 4.626 125.204 120.570 0.013 0.000 2.533 303 I HA 0.400 4.582 4.170 0.019 0.000 0.290 303 I C 0.459 176.594 176.117 0.029 0.000 1.056 303 I CA -0.679 60.639 61.300 0.029 0.000 1.057 303 I CB 2.147 40.175 38.000 0.047 0.000 1.240 303 I HN 0.610 nan 8.210 nan 0.000 0.423 304 G N 6.834 115.648 108.800 0.022 0.000 2.364 304 G HA2 0.555 4.527 3.960 0.019 0.000 0.267 304 G HA3 0.555 4.527 3.960 0.019 0.000 0.267 304 G C -0.633 174.262 174.900 -0.008 0.000 1.233 304 G CA -0.282 44.818 45.100 0.001 0.000 0.885 304 G HN 0.458 nan 8.290 nan 0.000 0.490 305 L N 2.895 124.108 121.223 -0.017 0.000 2.319 305 L HA 0.630 4.981 4.340 0.019 0.000 0.281 305 L C -0.423 176.355 176.870 -0.155 0.000 1.005 305 L CA -0.914 53.934 54.840 0.013 0.000 0.828 305 L CB 1.922 44.125 42.059 0.240 0.000 1.227 305 L HN 0.321 nan 8.230 nan 0.000 0.415 306 V N 4.629 124.435 119.914 -0.180 0.000 2.851 306 V HA 0.462 4.594 4.120 0.019 0.000 0.307 306 V C -0.712 175.265 176.094 -0.195 0.000 1.129 306 V CA -0.380 61.780 62.300 -0.234 0.000 0.932 306 V CB 2.010 33.743 31.823 -0.150 0.000 1.024 306 V HN 0.976 nan 8.190 nan 0.000 0.426 307 N N 3.412 122.029 118.700 -0.138 0.000 4.065 307 N HA -0.121 4.631 4.740 0.019 0.000 0.309 307 N C -0.308 175.188 175.510 -0.023 0.000 2.189 307 N CA 0.809 53.814 53.050 -0.076 0.000 2.863 307 N CB -0.132 38.272 38.487 -0.138 0.000 0.362 307 N HN 1.223 nan 8.380 nan 0.000 0.685 308 G N 2.092 110.931 108.800 0.065 0.000 2.410 308 G HA2 0.564 4.535 3.960 0.019 0.000 0.330 308 G HA3 0.564 4.535 3.960 0.019 0.000 0.330 308 G C -0.543 174.632 174.900 0.457 0.000 1.142 308 G CA -0.220 44.988 45.100 0.178 0.000 0.902 308 G HN 0.588 nan 8.290 nan 0.000 0.491 309 Q N -0.277 119.938 119.800 0.692 0.000 2.962 309 Q HA 0.307 4.658 4.340 0.019 0.000 0.282 309 Q C 1.374 177.600 176.000 0.376 0.000 1.058 309 Q CA -0.986 55.085 55.803 0.447 0.000 0.854 309 Q CB 1.492 30.402 28.738 0.286 0.000 1.441 309 Q HN 0.659 nan 8.270 nan 0.000 0.497 310 K N 0.869 121.326 120.400 0.095 0.000 2.044 310 K HA -0.154 4.178 4.320 0.019 0.000 0.210 310 K C -0.878 175.751 176.600 0.048 0.000 1.049 310 K CA 2.004 58.290 56.287 -0.003 0.000 0.927 310 K CB -0.827 31.635 32.500 -0.063 0.000 0.713 310 K HN 0.284 nan 8.250 nan 0.000 0.443 311 P HA -0.155 nan 4.420 nan 0.000 0.218 311 P C 0.437 177.672 177.300 -0.110 0.000 1.148 311 P CA 1.604 64.608 63.100 -0.160 0.000 0.822 311 P CB -0.128 31.388 31.700 -0.306 0.000 0.784 312 H N -2.035 117.149 119.070 0.190 0.000 2.428 312 H HA 0.024 4.592 4.556 0.020 0.000 0.296 312 H C 1.813 177.230 175.328 0.148 0.000 1.062 312 H CA 0.658 56.798 56.048 0.153 0.000 1.350 312 H CB -0.725 29.122 29.762 0.143 0.000 1.403 312 H HN 0.033 nan 8.280 nan 0.000 0.533 313 F N 1.536 121.553 119.950 0.111 0.000 2.134 313 F HA -0.194 4.344 4.527 0.019 0.000 0.299 313 F C 2.413 178.221 175.800 0.013 0.000 1.097 313 F CA 1.366 59.403 58.000 0.062 0.000 1.264 313 F CB -0.374 38.663 39.000 0.062 0.000 1.001 313 F HN 0.183 nan 8.300 nan 0.000 0.479 314 Q N -0.499 119.419 119.800 0.198 0.000 2.079 314 Q HA -0.260 4.091 4.340 0.019 0.000 0.200 314 Q C 2.223 178.213 176.000 -0.016 0.000 0.974 314 Q CA 1.540 57.384 55.803 0.068 0.000 0.840 314 Q CB -0.384 28.372 28.738 0.030 0.000 0.898 314 Q HN 0.472 nan 8.270 nan 0.000 0.430 315 Q N 0.385 120.177 119.800 -0.014 0.000 2.124 315 Q HA -0.186 4.166 4.340 0.019 0.000 0.202 315 Q C 1.989 177.875 176.000 -0.190 0.000 0.977 315 Q CA 1.487 57.223 55.803 -0.113 0.000 0.850 315 Q CB -0.150 28.592 28.738 0.007 0.000 0.901 315 Q HN 0.400 nan 8.270 nan 0.000 0.429 316 A N -0.417 122.361 122.820 -0.071 0.000 1.908 316 A HA -0.167 4.165 4.320 0.019 0.000 0.218 316 A C 2.218 179.688 177.584 -0.189 0.000 1.181 316 A CA 1.610 53.575 52.037 -0.120 0.000 0.627 316 A CB -0.843 18.090 19.000 -0.111 0.000 0.818 316 A HN 0.308 nan 8.150 nan 0.000 0.445 317 V N -0.359 119.484 119.914 -0.119 0.000 2.287 317 V HA -0.249 3.882 4.120 0.019 0.000 0.248 317 V C 2.593 178.577 176.094 -0.183 0.000 1.053 317 V CA 2.070 64.303 62.300 -0.112 0.000 1.027 317 V CB -0.748 31.053 31.823 -0.037 0.000 0.646 317 V HN 0.389 nan 8.190 nan 0.000 0.447 318 V N -0.405 119.372 119.914 -0.228 0.000 2.343 318 V HA -0.317 3.814 4.120 0.019 0.000 0.247 318 V C 2.196 178.082 176.094 -0.347 0.000 1.051 318 V CA 2.419 64.556 62.300 -0.272 0.000 1.036 318 V CB -0.912 30.728 31.823 -0.306 0.000 0.654 318 V HN 0.671 nan 8.190 nan 0.000 0.451 319 H N -0.796 118.037 119.070 -0.396 0.000 2.363 319 H HA -0.033 4.534 4.556 0.019 0.000 0.301 319 H C 2.292 176.905 175.328 -1.192 0.000 1.074 319 H CA 1.287 56.886 56.048 -0.748 0.000 1.354 319 H CB -0.050 29.238 29.762 -0.791 0.000 1.397 319 H HN 0.266 nan 8.280 nan 0.000 0.516 320 L N 0.276 121.037 121.223 -0.771 0.000 2.012 320 L HA -0.247 4.105 4.340 0.019 0.000 0.210 320 L C 2.817 179.539 176.870 -0.246 0.000 1.073 320 L CA 1.023 55.556 54.840 -0.513 0.000 0.748 320 L CB -0.460 41.455 42.059 -0.241 0.000 0.891 320 L HN 0.356 nan 8.230 nan 0.000 0.431 321 A N -0.064 122.634 122.820 -0.203 0.000 1.902 321 A HA -0.245 4.086 4.320 0.019 0.000 0.217 321 A C 2.540 180.082 177.584 -0.070 0.000 1.181 321 A CA 2.093 54.070 52.037 -0.099 0.000 0.623 321 A CB -0.810 18.137 19.000 -0.090 0.000 0.818 321 A HN 0.539 nan 8.150 nan 0.000 0.443 322 S N -1.460 114.165 115.700 -0.125 0.000 2.382 322 S HA -0.193 4.289 4.470 0.019 0.000 0.228 322 S C 1.722 176.381 174.600 0.098 0.000 1.027 322 S CA 1.321 59.502 58.200 -0.032 0.000 0.991 322 S CB -0.669 62.525 63.200 -0.010 0.000 0.823 322 S HN 0.663 nan 8.310 nan 0.000 0.469 323 W N 2.137 123.445 121.300 0.013 0.000 2.425 323 W HA 0.275 4.946 4.660 0.018 0.000 0.277 323 W C 2.209 178.735 176.519 0.011 0.000 1.231 323 W CA -0.104 57.259 57.345 0.029 0.000 1.248 323 W CB -0.772 28.765 29.460 0.129 0.000 1.117 323 W HN 0.411 nan 8.180 nan 0.000 0.568 324 K N -0.607 119.913 120.400 0.199 0.000 2.211 324 K HA -0.120 4.211 4.320 0.019 0.000 0.204 324 K C 1.752 178.393 176.600 0.069 0.000 1.047 324 K CA 1.722 58.077 56.287 0.114 0.000 0.935 324 K CB -0.097 32.442 32.500 0.065 0.000 0.728 324 K HN 0.020 nan 8.250 nan 0.000 0.452 325 T N 0.251 114.832 114.554 0.045 0.000 3.046 325 T HA 0.063 4.425 4.350 0.019 0.000 0.242 325 T C 1.405 176.073 174.700 -0.054 0.000 1.018 325 T CA 0.065 62.165 62.100 0.000 0.000 1.131 325 T CB 0.215 69.078 68.868 -0.008 0.000 0.904 325 T HN -0.058 nan 8.240 nan 0.000 0.459 326 L N 0.337 121.487 121.223 -0.122 0.000 2.095 326 L HA 0.182 4.534 4.340 0.019 0.000 0.204 326 L C 0.094 176.657 176.870 -0.511 0.000 1.080 326 L CA 1.580 56.167 54.840 -0.421 0.000 0.759 326 L CB -0.722 40.899 42.059 -0.729 0.000 0.914 326 L HN 0.369 nan 8.230 nan 0.000 0.439 327 Y N -0.915 119.419 120.300 0.057 0.000 2.477 327 Y HA 0.314 4.876 4.550 0.020 0.000 0.340 327 Y C -1.581 174.325 175.900 0.010 0.000 0.987 327 Y CA -2.683 55.404 58.100 -0.022 0.000 1.127 327 Y CB -0.171 38.196 38.460 -0.156 0.000 1.139 327 Y HN 0.043 nan 8.280 nan 0.000 0.637 328 P HA -0.175 nan 4.420 nan 0.000 0.216 328 P C 0.982 178.324 177.300 0.071 0.000 1.150 328 P CA 1.606 64.759 63.100 0.088 0.000 0.837 328 P CB 0.627 32.358 31.700 0.053 0.000 0.786 329 K N -0.025 120.410 120.400 0.057 0.000 2.025 329 K HA -0.028 4.303 4.320 0.019 0.000 0.207 329 K C 2.407 179.016 176.600 0.014 0.000 1.049 329 K CA 1.435 57.738 56.287 0.028 0.000 0.933 329 K CB -0.612 31.896 32.500 0.014 0.000 0.714 329 K HN 0.012 nan 8.250 nan 0.000 0.438 330 A N 1.579 124.403 122.820 0.007 0.000 1.902 330 A HA -0.104 4.228 4.320 0.019 0.000 0.217 330 A C 2.387 179.971 177.584 -0.001 0.000 1.181 330 A CA 1.795 53.806 52.037 -0.043 0.000 0.623 330 A CB -0.737 18.178 19.000 -0.143 0.000 0.818 330 A HN 0.328 nan 8.150 nan 0.000 0.443 331 A N -0.175 122.687 122.820 0.070 0.000 1.940 331 A HA -0.171 4.160 4.320 0.019 0.000 0.219 331 A C 2.020 179.651 177.584 0.077 0.000 1.176 331 A CA 1.767 53.881 52.037 0.128 0.000 0.631 331 A CB -0.398 18.720 19.000 0.197 0.000 0.814 331 A HN 0.523 nan 8.150 nan 0.000 0.446 332 K N -1.199 119.231 120.400 0.051 0.000 2.525 332 K HA 0.179 4.510 4.320 0.019 0.000 0.192 332 K C 1.048 177.657 176.600 0.015 0.000 1.029 332 K CA 0.569 56.875 56.287 0.030 0.000 1.029 332 K CB -0.043 32.472 32.500 0.026 0.000 0.814 332 K HN 0.528 nan 8.250 nan 0.000 0.503 333 M N 0.153 119.757 119.600 0.008 0.000 2.333 333 M HA 0.107 4.598 4.480 0.019 0.000 0.257 333 M C 1.291 177.588 176.300 -0.005 0.000 1.078 333 M CA 0.134 55.430 55.300 -0.006 0.000 1.005 333 M CB 0.384 32.971 32.600 -0.022 0.000 1.444 333 M HN 0.051 nan 8.290 nan 0.000 0.496 334 L N 0.311 121.541 121.223 0.011 0.000 2.056 334 L HA -0.048 4.304 4.340 0.019 0.000 0.207 334 L C 0.798 177.676 176.870 0.013 0.000 1.078 334 L CA 0.602 55.454 54.840 0.020 0.000 0.749 334 L CB -0.063 42.033 42.059 0.061 0.000 0.901 334 L HN 0.214 nan 8.230 nan 0.000 0.433 335 I N 0.273 120.847 120.570 0.008 0.000 2.291 335 I HA 0.026 4.208 4.170 0.019 0.000 0.292 335 I C 1.338 177.455 176.117 0.000 0.000 1.064 335 I CA 0.324 61.623 61.300 -0.001 0.000 1.269 335 I CB 0.743 38.732 38.000 -0.018 0.000 1.418 335 I HN 0.064 nan 8.210 nan 0.000 0.485 336 T N 6.035 120.591 114.554 0.003 0.000 2.812 336 T HA -0.036 4.325 4.350 0.019 0.000 0.264 336 T C 0.725 175.429 174.700 0.006 0.000 1.042 336 T CA 1.056 63.158 62.100 0.003 0.000 1.140 336 T CB 0.129 68.999 68.868 0.002 0.000 0.870 336 T HN 0.714 nan 8.240 nan 0.000 0.445 337 K N -0.307 120.100 120.400 0.010 0.000 2.642 337 K HA 0.448 4.779 4.320 0.019 0.000 0.290 337 K C -1.949 174.664 176.600 0.022 0.000 1.006 337 K CA -0.913 55.383 56.287 0.015 0.000 0.869 337 K CB 1.234 33.742 32.500 0.015 0.000 1.499 337 K HN -0.213 nan 8.250 nan 0.000 0.403 338 T N 1.368 115.940 114.554 0.030 0.000 2.797 338 T HA 0.464 4.826 4.350 0.019 0.000 0.279 338 T C -0.859 173.865 174.700 0.039 0.000 0.991 338 T CA -0.698 61.432 62.100 0.050 0.000 0.979 338 T CB 1.392 70.304 68.868 0.074 0.000 0.943 338 T HN 0.356 nan 8.240 nan 0.000 0.444 339 V N 2.650 122.584 119.914 0.032 0.000 2.459 339 V HA 0.505 4.636 4.120 0.019 0.000 0.295 339 V C 0.556 176.634 176.094 -0.026 0.000 1.029 339 V CA -0.871 61.429 62.300 0.000 0.000 0.874 339 V CB 1.895 33.711 31.823 -0.011 0.000 0.985 339 V HN 0.962 nan 8.190 nan 0.000 0.438 340 S N 2.967 118.641 115.700 -0.044 0.000 2.562 340 S HA 0.139 4.620 4.470 0.019 0.000 0.281 340 S C 1.101 175.593 174.600 -0.180 0.000 1.333 340 S CA -0.361 57.786 58.200 -0.088 0.000 1.052 340 S CB 0.399 63.562 63.200 -0.062 0.000 0.884 340 S HN 0.661 nan 8.310 nan 0.000 0.506 341 I N 4.268 124.642 120.570 -0.327 0.000 2.530 341 I HA -0.098 4.083 4.170 0.019 0.000 0.257 341 I C 1.358 177.286 176.117 -0.315 0.000 1.179 341 I CA 1.538 62.528 61.300 -0.515 0.000 1.440 341 I CB -0.275 37.055 38.000 -1.117 0.000 1.087 341 I HN 0.646 nan 8.210 nan 0.000 0.440 342 N N 0.090 118.671 118.700 -0.199 0.000 2.336 342 N HA -0.030 4.722 4.740 0.019 0.000 0.189 342 N C 0.182 175.641 175.510 -0.087 0.000 1.113 342 N CA 0.278 53.255 53.050 -0.122 0.000 0.858 342 N CB -0.135 38.304 38.487 -0.079 0.000 0.970 342 N HN 0.345 nan 8.380 nan 0.000 0.471 343 D N 1.195 121.542 120.400 -0.089 0.000 2.638 343 D HA 0.041 4.693 4.640 0.019 0.000 0.245 343 D C 1.046 177.309 176.300 -0.061 0.000 1.176 343 D CA -0.199 53.764 54.000 -0.060 0.000 0.996 343 D CB 0.324 41.095 40.800 -0.049 0.000 1.012 343 D HN 0.130 nan 8.370 nan 0.000 0.515 344 E N 2.197 122.362 120.200 -0.059 0.000 2.085 344 E HA -0.237 4.125 4.350 0.019 0.000 0.194 344 E C 1.602 178.178 176.600 -0.040 0.000 0.994 344 E CA 0.978 57.344 56.400 -0.056 0.000 0.801 344 E CB 0.306 29.976 29.700 -0.050 0.000 0.743 344 E HN 0.289 nan 8.360 nan 0.000 0.453 345 K N 0.386 120.768 120.400 -0.030 0.000 2.026 345 K HA -0.233 4.099 4.320 0.019 0.000 0.208 345 K C 2.131 178.721 176.600 -0.018 0.000 1.048 345 K CA 1.749 58.023 56.287 -0.021 0.000 0.929 345 K CB -0.038 32.452 32.500 -0.016 0.000 0.713 345 K HN -0.039 nan 8.250 nan 0.000 0.439 346 E N 0.512 120.700 120.200 -0.020 0.000 2.107 346 E HA -0.153 4.208 4.350 0.019 0.000 0.191 346 E C 1.828 178.417 176.600 -0.018 0.000 0.982 346 E CA 0.755 57.146 56.400 -0.015 0.000 0.809 346 E CB -0.211 29.480 29.700 -0.015 0.000 0.756 346 E HN 0.269 nan 8.360 nan 0.000 0.459 347 L N 0.243 121.446 121.223 -0.033 0.000 1.989 347 L HA -0.139 4.212 4.340 0.019 0.000 0.211 347 L C 2.148 179.005 176.870 -0.022 0.000 1.071 347 L CA 1.732 56.549 54.840 -0.038 0.000 0.749 347 L CB -0.550 41.467 42.059 -0.071 0.000 0.890 347 L HN 0.267 nan 8.230 nan 0.000 0.431 348 L N -0.668 120.542 121.223 -0.021 0.000 2.079 348 L HA -0.263 4.089 4.340 0.019 0.000 0.210 348 L C 2.638 179.507 176.870 -0.001 0.000 1.081 348 L CA 1.710 56.543 54.840 -0.011 0.000 0.752 348 L CB -0.604 41.447 42.059 -0.013 0.000 0.896 348 L HN 0.335 nan 8.230 nan 0.000 0.433 349 K N 0.281 120.680 120.400 -0.001 0.000 2.032 349 K HA -0.182 4.150 4.320 0.019 0.000 0.209 349 K C 1.983 178.590 176.600 0.012 0.000 1.048 349 K CA 1.967 58.257 56.287 0.006 0.000 0.927 349 K CB -0.066 32.437 32.500 0.004 0.000 0.712 349 K HN 0.290 nan 8.250 nan 0.000 0.441 350 V N -0.825 119.095 119.914 0.010 0.000 2.667 350 V HA -0.122 4.009 4.120 0.019 0.000 0.252 350 V C 2.028 178.136 176.094 0.024 0.000 1.065 350 V CA 1.273 63.584 62.300 0.018 0.000 1.083 350 V CB -0.626 31.206 31.823 0.016 0.000 0.692 350 V HN 0.209 nan 8.190 nan 0.000 0.468 351 L N -0.283 120.952 121.223 0.020 0.000 2.141 351 L HA -0.016 4.335 4.340 0.019 0.000 0.209 351 L C 2.997 179.885 176.870 0.031 0.000 1.094 351 L CA 1.658 56.514 54.840 0.027 0.000 0.763 351 L CB -0.408 41.665 42.059 0.022 0.000 0.908 351 L HN 0.234 nan 8.230 nan 0.000 0.437 352 R N -0.802 119.713 120.500 0.025 0.000 2.173 352 R HA 0.098 4.449 4.340 0.019 0.000 0.208 352 R C 0.471 176.790 176.300 0.031 0.000 1.035 352 R CA 0.400 56.515 56.100 0.026 0.000 1.004 352 R CB 0.322 30.634 30.300 0.019 0.000 0.917 352 R HN 0.220 nan 8.270 nan 0.000 0.462 353 E N 0.542 120.761 120.200 0.032 0.000 2.352 353 E HA 0.152 4.513 4.350 0.019 0.000 0.280 353 E C -1.542 175.082 176.600 0.039 0.000 0.930 353 E CA -0.654 55.768 56.400 0.036 0.000 0.765 353 E CB 1.690 31.410 29.700 0.033 0.000 1.219 353 E HN -0.158 nan 8.360 nan 0.000 0.434 354 K N 2.761 123.189 120.400 0.046 0.000 2.295 354 K HA 0.084 4.415 4.320 0.019 0.000 0.270 354 K C -0.389 176.241 176.600 0.049 0.000 1.011 354 K CA -0.193 56.121 56.287 0.046 0.000 0.953 354 K CB 0.656 33.186 32.500 0.050 0.000 0.956 354 K HN 0.539 nan 8.250 nan 0.000 0.477 355 E N 2.367 122.594 120.200 0.045 0.000 2.277 355 E HA 0.042 4.403 4.350 0.019 0.000 0.274 355 E C -0.764 175.879 176.600 0.072 0.000 1.022 355 E CA -0.816 55.620 56.400 0.060 0.000 0.853 355 E CB 0.824 30.552 29.700 0.046 0.000 1.086 355 E HN 0.583 nan 8.360 nan 0.000 0.397 356 H N 1.505 120.584 119.070 0.015 0.000 3.094 356 H HA 0.149 4.715 4.556 0.016 0.000 0.320 356 H C 1.312 176.646 175.328 0.011 0.000 1.000 356 H CA 2.143 58.200 56.048 0.014 0.000 1.413 356 H CB 0.396 30.164 29.762 0.010 0.000 1.405 356 H HN 0.880 nan 8.280 nan 0.000 0.586 357 G N 3.322 111.801 108.800 -0.535 0.000 2.184 357 G HA2 -0.338 3.634 3.960 0.019 0.000 0.264 357 G HA3 -0.338 3.634 3.960 0.019 0.000 0.264 357 G C 0.415 175.235 174.900 -0.135 0.000 0.975 357 G CA 0.361 45.257 45.100 -0.339 0.000 0.642 357 G HN 0.849 nan 8.290 nan 0.000 0.536 358 E N 0.199 120.349 120.200 -0.082 0.000 2.442 358 E HA 0.292 4.653 4.350 0.019 0.000 0.262 358 E C 1.108 177.691 176.600 -0.028 0.000 1.004 358 E CA -0.281 56.099 56.400 -0.032 0.000 0.928 358 E CB 0.124 29.821 29.700 -0.004 0.000 0.937 358 E HN 0.164 nan 8.360 nan 0.000 0.446 359 I N 2.420 122.982 120.570 -0.014 0.000 3.341 359 I HA 0.125 4.306 4.170 0.019 0.000 0.243 359 I C 0.387 176.513 176.117 0.015 0.000 1.094 359 I CA 0.512 61.810 61.300 -0.003 0.000 1.507 359 I CB -0.557 37.438 38.000 -0.009 0.000 1.441 359 I HN 0.381 nan 8.210 nan 0.000 0.465 360 K N 1.341 121.750 120.400 0.015 0.000 2.535 360 K HA 0.466 4.798 4.320 0.019 0.000 0.250 360 K C -1.287 175.326 176.600 0.021 0.000 0.948 360 K CA -0.234 56.067 56.287 0.023 0.000 0.796 360 K CB 1.294 33.809 32.500 0.024 0.000 1.216 360 K HN -0.082 nan 8.250 nan 0.000 0.432 361 I N 3.720 124.307 120.570 0.028 0.000 2.365 361 I HA 0.425 4.607 4.170 0.019 0.000 0.291 361 I C 0.222 176.365 176.117 0.044 0.000 1.004 361 I CA -0.544 60.775 61.300 0.031 0.000 1.311 361 I CB 1.321 39.340 38.000 0.032 0.000 1.401 361 I HN 0.603 nan 8.210 nan 0.000 0.491 362 R N 5.887 126.417 120.500 0.050 0.000 2.514 362 R HA 0.669 5.021 4.340 0.019 0.000 0.301 362 R C -1.010 175.362 176.300 0.120 0.000 0.962 362 R CA -0.660 55.492 56.100 0.088 0.000 0.882 362 R CB 1.489 31.820 30.300 0.051 0.000 1.143 362 R HN 0.529 nan 8.270 nan 0.000 0.452 363 I N 5.255 125.927 120.570 0.171 0.000 2.336 363 I HA 0.232 4.413 4.170 0.019 0.000 0.292 363 I C -0.579 175.678 176.117 0.234 0.000 0.991 363 I CA -0.910 60.466 61.300 0.127 0.000 1.227 363 I CB 1.620 39.669 38.000 0.082 0.000 1.366 363 I HN 0.419 nan 8.210 nan 0.000 0.466 364 L N 7.087 128.388 121.223 0.130 0.000 2.295 364 L HA 0.502 4.854 4.340 0.019 0.000 0.285 364 L C -1.520 175.338 176.870 -0.020 0.000 1.035 364 L CA 0.009 54.943 54.840 0.157 0.000 0.806 364 L CB 0.755 42.918 42.059 0.174 0.000 1.214 364 L HN 0.404 nan 8.230 nan 0.000 0.426 365 W N 4.918 126.188 121.300 -0.050 0.000 2.361 365 W HA 0.631 5.301 4.660 0.017 0.000 0.309 365 W C 0.077 176.572 176.519 -0.041 0.000 1.122 365 W CA -0.211 57.119 57.345 -0.025 0.000 1.208 365 W CB 1.030 30.486 29.460 -0.006 0.000 1.246 365 W HN 0.535 nan 8.180 nan 0.000 0.490 366 E N 0.000 120.287 120.200 0.145 0.000 2.725 366 E HA 0.000 4.362 4.350 0.019 0.000 0.291 366 E CA 0.000 56.454 56.400 0.090 0.000 0.976 366 E CB 0.000 29.724 29.700 0.040 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440