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 2dbx_1_C DATA FIRST_RESID 37 DATA SEQUENCE EEDVFHPVRA KQGXVASVDA TATQVGVDIL KEGGNAVDAA VAVGYALAVT DATA SEQUENCE HPQAGNLGGG GFXLIRSKNG NTTAIDFREX APAKATRDXF LDDQGNPDSK DATA SEQUENCE KSLTSHLASG TPGTVAGFSL ALDKYGTXPL NKVVQPAFKL ARDGFIVNDA DATA SEQUENCE LADDLKTYGS EVLPNHENSK AIFWKEGEPL KKGDTLVQAN LAKSLEXIAE DATA SEQUENCE NGPDEFYKGT IAEQIAQEXQ KNGGLITKED LAAYKAVERT PISGDYRGYQ DATA SEQUENCE VYSXPPPSSG GIHIVQILNI LENFDXKKYG FGSADAXQIX AEAEKYAYAD DATA SEQUENCE RSEYLGDPDF VKVPWQALTN KAYAKSIADQ IDINKAKPSS EIRPGKLAPY DATA SEQUENCE E 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.604 176.600 0.006 0.000 1.382 37 E CA 0.000 56.408 56.400 0.014 0.000 0.976 37 E CB 0.000 29.714 29.700 0.024 0.000 0.812 38 E N 0.457 120.660 120.200 0.005 0.000 2.448 38 E HA 0.207 4.557 4.350 -0.000 0.000 0.288 38 E C -0.992 175.578 176.600 -0.049 0.000 0.936 38 E CA -0.030 56.357 56.400 -0.023 0.000 0.809 38 E CB 0.694 30.419 29.700 0.042 0.000 1.408 38 E HN 0.115 nan 8.360 nan 0.000 0.393 39 D N 2.481 122.794 120.400 -0.144 0.000 2.680 39 D HA 0.071 4.711 4.640 -0.000 0.000 0.295 39 D C 1.529 177.651 176.300 -0.297 0.000 1.097 39 D CA 0.582 54.508 54.000 -0.122 0.000 0.952 39 D CB 0.937 41.707 40.800 -0.050 0.000 1.491 39 D HN 0.302 nan 8.370 nan 0.000 0.486 40 V N 0.882 120.581 119.914 -0.359 0.000 2.500 40 V HA 0.065 4.185 4.120 -0.000 0.000 0.243 40 V C 0.360 175.952 176.094 -0.835 0.000 1.039 40 V CA 0.981 62.952 62.300 -0.548 0.000 1.053 40 V CB 0.021 31.479 31.823 -0.609 0.000 0.695 40 V HN -0.041 nan 8.190 nan 0.000 0.463 41 F N -0.355 119.374 119.950 -0.369 0.000 2.458 41 F HA 0.601 5.128 4.527 -0.000 0.000 0.336 41 F C -0.053 175.482 175.800 -0.441 0.000 1.114 41 F CA -0.812 57.008 58.000 -0.300 0.000 0.987 41 F CB 0.921 39.824 39.000 -0.162 0.000 1.130 41 F HN 0.087 nan 8.300 nan 0.000 0.458 42 H N 2.369 121.522 119.070 0.140 0.000 2.489 42 H HA 0.444 4.999 4.556 -0.000 0.000 0.343 42 H C -2.128 173.242 175.328 0.071 0.000 1.086 42 H CA -1.726 54.368 56.048 0.076 0.000 1.198 42 H CB 0.977 30.760 29.762 0.035 0.000 1.490 42 H HN 0.399 nan 8.280 nan 0.000 0.504 43 P HA 0.121 nan 4.420 nan 0.000 0.276 43 P C -0.303 177.048 177.300 0.085 0.000 1.244 43 P CA -0.565 62.592 63.100 0.094 0.000 0.801 43 P CB 1.213 32.950 31.700 0.062 0.000 1.006 44 V N 2.344 122.292 119.914 0.057 0.000 2.811 44 V HA 0.164 4.283 4.120 -0.000 0.000 0.302 44 V C 1.091 177.205 176.094 0.033 0.000 1.063 44 V CA 0.016 62.340 62.300 0.041 0.000 1.088 44 V CB 0.021 31.861 31.823 0.028 0.000 0.982 44 V HN 0.519 nan 8.190 nan 0.000 0.485 45 R N 2.142 122.657 120.500 0.026 0.000 2.740 45 R HA 0.847 5.187 4.340 -0.000 0.000 0.282 45 R C -0.815 175.494 176.300 0.014 0.000 0.969 45 R CA -0.496 55.616 56.100 0.021 0.000 0.918 45 R CB 2.147 32.459 30.300 0.020 0.000 1.175 45 R HN 0.840 nan 8.270 nan 0.000 0.464 46 A N 1.438 124.266 122.820 0.013 0.000 2.574 46 A HA 0.366 4.686 4.320 -0.000 0.000 0.297 46 A C -0.442 177.148 177.584 0.009 0.000 1.062 46 A CA -0.766 51.276 52.037 0.009 0.000 0.686 46 A CB 1.770 20.774 19.000 0.008 0.000 1.285 46 A HN 0.782 nan 8.150 nan 0.000 0.403 47 K N -0.062 120.342 120.400 0.007 0.000 2.276 47 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 47 K C 1.418 178.022 176.600 0.006 0.000 1.052 47 K CA 1.096 57.387 56.287 0.007 0.000 0.984 47 K CB 0.347 32.851 32.500 0.006 0.000 0.836 47 K HN 0.758 nan 8.250 nan 0.000 0.490 48 Q N -0.578 119.225 119.800 0.005 0.000 2.622 48 Q HA 0.170 4.510 4.340 -0.000 0.000 0.208 48 Q C 0.814 176.816 176.000 0.003 0.000 0.911 48 Q CA 0.274 56.079 55.803 0.004 0.000 0.893 48 Q CB 0.805 29.545 28.738 0.003 0.000 1.124 48 Q HN 0.166 nan 8.270 nan 0.000 0.634 52 A N 3.048 125.861 122.820 -0.011 0.000 2.332 52 A HA 1.006 5.326 4.320 -0.000 0.000 0.300 52 A C -0.223 177.347 177.584 -0.023 0.000 1.153 52 A CA 0.145 52.174 52.037 -0.014 0.000 0.764 52 A CB 1.629 20.624 19.000 -0.009 0.000 1.174 52 A HN 1.693 nan 8.150 nan 0.000 0.467 53 S N 0.991 116.670 115.700 -0.036 0.000 2.638 53 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 53 S C 0.268 174.818 174.600 -0.085 0.000 1.157 53 S CA 0.113 58.278 58.200 -0.057 0.000 0.826 53 S CB 1.223 64.386 63.200 -0.061 0.000 1.139 53 S HN 1.390 nan 8.310 nan 0.000 0.474 54 V N 0.620 120.449 119.914 -0.141 0.000 3.305 54 V HA 0.168 4.287 4.120 -0.000 0.000 0.269 54 V C 0.007 175.981 176.094 -0.201 0.000 1.157 54 V CA 1.978 64.162 62.300 -0.194 0.000 1.157 54 V CB -1.040 30.580 31.823 -0.339 0.000 0.772 54 V HN 0.897 nan 8.190 nan 0.000 0.498 55 D N -1.851 118.448 120.400 -0.168 0.000 2.757 55 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 55 D C 0.818 177.075 176.300 -0.072 0.000 1.168 55 D CA 0.337 54.268 54.000 -0.116 0.000 0.870 55 D CB 1.981 42.701 40.800 -0.134 0.000 1.411 55 D HN 0.049 nan 8.370 nan 0.000 0.525 56 A N 2.582 125.376 122.820 -0.043 0.000 1.892 56 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 56 A C 1.973 179.535 177.584 -0.037 0.000 1.188 56 A CA 2.199 54.219 52.037 -0.029 0.000 0.631 56 A CB -0.939 18.056 19.000 -0.009 0.000 0.822 56 A HN 0.658 nan 8.150 nan 0.000 0.447 57 T N 0.181 114.703 114.554 -0.052 0.000 2.684 57 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 57 T C 2.216 176.877 174.700 -0.064 0.000 1.036 57 T CA 1.760 63.822 62.100 -0.064 0.000 1.148 57 T CB -0.499 68.300 68.868 -0.116 0.000 0.863 57 T HN 0.634 nan 8.240 nan 0.000 0.436 58 A N 1.147 123.922 122.820 -0.076 0.000 1.902 58 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 58 A C 2.566 180.124 177.584 -0.043 0.000 1.181 58 A CA 2.057 54.059 52.037 -0.058 0.000 0.623 58 A CB -1.255 17.708 19.000 -0.062 0.000 0.818 58 A HN 0.462 nan 8.150 nan 0.000 0.443 59 T N 0.288 114.816 114.554 -0.043 0.000 2.720 59 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 59 T C 2.028 176.714 174.700 -0.024 0.000 1.037 59 T CA 1.857 63.938 62.100 -0.032 0.000 1.144 59 T CB -0.296 68.554 68.868 -0.029 0.000 0.864 59 T HN 0.662 nan 8.240 nan 0.000 0.444 60 Q N 0.171 119.958 119.800 -0.022 0.000 2.167 60 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 60 Q C 2.504 178.495 176.000 -0.014 0.000 0.970 60 Q CA 0.865 56.659 55.803 -0.015 0.000 0.855 60 Q CB -0.308 28.423 28.738 -0.012 0.000 0.911 60 Q HN 0.337 nan 8.270 nan 0.000 0.438 61 V N 0.600 120.503 119.914 -0.018 0.000 2.343 61 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 61 V C 2.222 178.307 176.094 -0.016 0.000 1.051 61 V CA 2.067 64.358 62.300 -0.014 0.000 1.036 61 V CB -1.057 30.758 31.823 -0.014 0.000 0.654 61 V HN 0.538 nan 8.190 nan 0.000 0.451 62 G N -0.458 108.329 108.800 -0.021 0.000 2.421 62 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 62 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 62 G C 1.685 176.574 174.900 -0.018 0.000 1.171 62 G CA 1.167 46.253 45.100 -0.024 0.000 0.775 62 G HN 0.371 nan 8.290 nan 0.000 0.543 63 V N 1.339 121.245 119.914 -0.014 0.000 2.407 63 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 63 V C 2.560 178.649 176.094 -0.008 0.000 1.055 63 V CA 2.156 64.450 62.300 -0.010 0.000 1.049 63 V CB -0.399 31.420 31.823 -0.008 0.000 0.662 63 V HN 0.257 nan 8.190 nan 0.000 0.455 64 D N -0.078 120.317 120.400 -0.008 0.000 2.117 64 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 64 D C 2.106 178.402 176.300 -0.007 0.000 0.987 64 D CA 1.063 55.059 54.000 -0.006 0.000 0.829 64 D CB -0.164 40.634 40.800 -0.004 0.000 0.961 64 D HN 0.256 nan 8.370 nan 0.000 0.460 65 I N 0.678 121.241 120.570 -0.011 0.000 2.226 65 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 65 I C 2.460 178.570 176.117 -0.011 0.000 1.100 65 I CA 0.769 62.061 61.300 -0.013 0.000 1.374 65 I CB -0.849 37.139 38.000 -0.020 0.000 1.057 65 I HN 0.085 nan 8.210 nan 0.000 0.413 66 L N 0.312 121.528 121.223 -0.011 0.000 2.046 66 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 66 L C 2.523 179.390 176.870 -0.005 0.000 1.077 66 L CA 1.416 56.251 54.840 -0.008 0.000 0.747 66 L CB -0.590 41.464 42.059 -0.007 0.000 0.896 66 L HN 0.204 nan 8.230 nan 0.000 0.432 67 K N 0.143 120.540 120.400 -0.005 0.000 2.147 67 K HA -0.167 4.152 4.320 -0.000 0.000 0.205 67 K C 1.761 178.359 176.600 -0.003 0.000 1.049 67 K CA 1.195 57.480 56.287 -0.003 0.000 0.936 67 K CB -0.060 32.439 32.500 -0.002 0.000 0.722 67 K HN 0.410 nan 8.250 nan 0.000 0.446 68 E N -0.642 119.555 120.200 -0.004 0.000 2.482 68 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 68 E C 0.900 177.497 176.600 -0.004 0.000 1.047 68 E CA 0.455 56.852 56.400 -0.004 0.000 0.869 68 E CB 0.319 30.016 29.700 -0.005 0.000 0.836 68 E HN 0.511 nan 8.360 nan 0.000 0.520 69 G N 0.818 109.616 108.800 -0.004 0.000 2.184 69 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.206 69 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.206 69 G C 0.490 175.388 174.900 -0.004 0.000 0.995 69 G CA -0.417 44.681 45.100 -0.003 0.000 0.651 69 G HN 0.466 nan 8.290 nan 0.000 0.511 70 G N 0.425 109.221 108.800 -0.006 0.000 2.569 70 G HA2 0.510 4.470 3.960 -0.000 0.000 0.249 70 G HA3 0.510 4.470 3.960 -0.000 0.000 0.249 70 G C 0.438 175.335 174.900 -0.004 0.000 1.216 70 G CA 0.518 45.614 45.100 -0.007 0.000 0.845 70 G HN 0.931 nan 8.290 nan 0.000 0.568 71 N N -0.333 118.367 118.700 -0.000 0.000 2.476 71 N HA 0.431 5.171 4.740 -0.000 0.000 0.287 71 N C 1.440 176.949 175.510 -0.002 0.000 1.262 71 N CA 0.020 53.072 53.050 0.003 0.000 0.980 71 N CB 0.548 39.044 38.487 0.014 0.000 1.163 71 N HN 0.438 nan 8.380 nan 0.000 0.592 72 A N -0.278 122.541 122.820 -0.002 0.000 1.940 72 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 72 A C 2.128 179.705 177.584 -0.012 0.000 1.176 72 A CA 1.898 53.929 52.037 -0.009 0.000 0.631 72 A CB -1.121 17.872 19.000 -0.011 0.000 0.814 72 A HN 0.431 nan 8.150 nan 0.000 0.446 73 V N 0.484 120.400 119.914 0.003 0.000 2.358 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 73 V C 2.175 178.257 176.094 -0.020 0.000 1.047 73 V CA 2.139 64.445 62.300 0.009 0.000 1.035 73 V CB -0.763 31.101 31.823 0.068 0.000 0.658 73 V HN 0.514 nan 8.190 nan 0.000 0.452 74 D N 0.711 121.103 120.400 -0.013 0.000 2.092 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 74 D C 2.244 178.513 176.300 -0.052 0.000 0.994 74 D CA 1.856 55.838 54.000 -0.029 0.000 0.828 74 D CB -0.307 40.482 40.800 -0.018 0.000 0.963 74 D HN 0.447 nan 8.370 nan 0.000 0.450 75 A N 1.195 123.989 122.820 -0.043 0.000 1.902 75 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 75 A C 2.353 179.891 177.584 -0.077 0.000 1.181 75 A CA 2.321 54.330 52.037 -0.048 0.000 0.623 75 A CB -0.713 18.269 19.000 -0.031 0.000 0.818 75 A HN 0.247 nan 8.150 nan 0.000 0.443 76 A N -0.567 122.201 122.820 -0.087 0.000 1.908 76 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 76 A C 2.224 179.632 177.584 -0.292 0.000 1.181 76 A CA 1.886 53.847 52.037 -0.126 0.000 0.627 76 A CB -0.911 18.043 19.000 -0.077 0.000 0.818 76 A HN 0.410 nan 8.150 nan 0.000 0.445 77 V N -0.289 119.425 119.914 -0.334 0.000 2.427 77 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 77 V C 3.025 178.950 176.094 -0.281 0.000 1.051 77 V CA 1.785 63.748 62.300 -0.562 0.000 1.048 77 V CB -1.169 30.481 31.823 -0.288 0.000 0.666 77 V HN 0.614 nan 8.190 nan 0.000 0.456 78 A N -0.197 122.547 122.820 -0.126 0.000 1.933 78 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 78 A C 2.381 179.954 177.584 -0.019 0.000 1.175 78 A CA 1.984 54.002 52.037 -0.032 0.000 0.628 78 A CB -0.615 18.363 19.000 -0.036 0.000 0.814 78 A HN 0.337 nan 8.150 nan 0.000 0.444 79 V N -0.140 119.729 119.914 -0.074 0.000 2.427 79 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 79 V C 2.795 178.865 176.094 -0.040 0.000 1.051 79 V CA 1.855 64.125 62.300 -0.050 0.000 1.048 79 V CB -1.345 30.444 31.823 -0.055 0.000 0.666 79 V HN 0.611 nan 8.190 nan 0.000 0.456 80 G N -1.623 107.088 108.800 -0.149 0.000 2.418 80 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 80 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 80 G C 1.495 176.430 174.900 0.058 0.000 1.158 80 G CA 0.854 45.920 45.100 -0.057 0.000 0.771 80 G HN 0.520 nan 8.290 nan 0.000 0.545 81 Y N 1.049 121.356 120.300 0.012 0.000 2.263 81 Y HA 0.117 4.666 4.550 -0.000 0.000 0.292 81 Y C 3.129 179.066 175.900 0.062 0.000 1.130 81 Y CA 0.871 59.022 58.100 0.085 0.000 1.179 81 Y CB -0.083 38.405 38.460 0.046 0.000 0.998 81 Y HN 0.263 nan 8.280 nan 0.000 0.532 82 A N 0.007 122.924 122.820 0.161 0.000 1.902 82 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 82 A C 2.147 179.755 177.584 0.039 0.000 1.181 82 A CA 1.527 53.609 52.037 0.075 0.000 0.623 82 A CB -1.076 17.936 19.000 0.020 0.000 0.818 82 A HN 0.481 nan 8.150 nan 0.000 0.443 83 L N -0.781 120.471 121.223 0.048 0.000 2.191 83 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 83 L C 2.912 179.846 176.870 0.108 0.000 1.103 83 L CA 0.764 55.643 54.840 0.065 0.000 0.769 83 L CB -0.409 41.691 42.059 0.068 0.000 0.908 83 L HN 0.448 nan 8.230 nan 0.000 0.438 84 A N -0.806 122.077 122.820 0.105 0.000 2.121 84 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 84 A C 2.149 179.819 177.584 0.144 0.000 1.154 84 A CA 1.356 53.458 52.037 0.108 0.000 0.679 84 A CB -0.261 18.787 19.000 0.080 0.000 0.795 84 A HN 0.247 nan 8.150 nan 0.000 0.458 85 V N -0.946 119.048 119.914 0.132 0.000 2.690 85 V HA -0.072 4.048 4.120 -0.000 0.000 0.240 85 V C 2.650 178.811 176.094 0.111 0.000 1.078 85 V CA 1.893 64.289 62.300 0.160 0.000 1.102 85 V CB -0.483 31.420 31.823 0.133 0.000 0.800 85 V HN 0.706 nan 8.190 nan 0.000 0.479 86 T N -2.969 111.505 114.554 -0.132 0.000 3.067 86 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 86 T C 0.945 175.644 174.700 -0.001 0.000 1.105 86 T CA 0.819 62.653 62.100 -0.444 0.000 1.104 86 T CB -0.237 68.272 68.868 -0.598 0.000 0.925 86 T HN 0.542 nan 8.240 nan 0.000 0.498 87 H N 1.630 120.694 119.070 -0.010 0.000 2.439 87 H HA 0.283 4.839 4.556 -0.000 0.000 0.230 87 H C -2.070 173.290 175.328 0.053 0.000 1.420 87 H CA -1.775 54.291 56.048 0.030 0.000 1.305 87 H CB 1.588 31.350 29.762 0.000 0.000 1.667 87 H HN 0.151 nan 8.280 nan 0.000 0.515 88 P HA -0.205 nan 4.420 nan 0.000 0.223 88 P C 1.389 178.587 177.300 -0.170 0.000 1.144 88 P CA 0.774 63.870 63.100 -0.006 0.000 0.783 88 P CB 0.246 32.006 31.700 0.101 0.000 0.771 89 Q N -0.278 119.318 119.800 -0.339 0.000 2.224 89 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 89 Q C 1.584 177.429 176.000 -0.259 0.000 0.970 89 Q CA 1.979 57.574 55.803 -0.347 0.000 0.865 89 Q CB -0.636 27.846 28.738 -0.427 0.000 0.922 89 Q HN 0.297 nan 8.270 nan 0.000 0.445 90 A N 0.382 123.080 122.820 -0.203 0.000 1.827 90 A HA 0.395 4.715 4.320 -0.000 0.000 0.196 90 A C 1.166 178.795 177.584 0.075 0.000 1.833 90 A CA 0.327 52.358 52.037 -0.010 0.000 1.363 90 A CB -0.341 18.716 19.000 0.096 0.000 1.439 90 A HN 0.357 nan 8.150 nan 0.000 0.391 91 G N 1.012 109.912 108.800 0.167 0.000 2.491 91 G HA2 0.414 4.374 3.960 -0.000 0.000 0.238 91 G HA3 0.414 4.374 3.960 -0.000 0.000 0.238 91 G C -0.321 174.618 174.900 0.065 0.000 1.277 91 G CA 0.660 45.843 45.100 0.140 0.000 0.851 91 G HN 1.135 nan 8.290 nan 0.000 0.573 92 N N -0.853 117.866 118.700 0.032 0.000 3.185 92 N HA 0.274 5.014 4.740 -0.000 0.000 0.238 92 N C -0.234 175.220 175.510 -0.092 0.000 1.451 92 N CA -0.902 52.142 53.050 -0.011 0.000 0.888 92 N CB 0.798 39.265 38.487 -0.033 0.000 1.413 92 N HN 0.239 nan 8.380 nan 0.000 0.511 93 L N -1.326 119.850 121.223 -0.077 0.000 2.803 93 L HA 0.459 4.799 4.340 -0.000 0.000 0.246 93 L C 1.454 178.247 176.870 -0.128 0.000 1.100 93 L CA 0.374 55.110 54.840 -0.174 0.000 0.919 93 L CB 0.547 42.603 42.059 -0.005 0.000 1.285 93 L HN 0.898 nan 8.230 nan 0.000 0.522 94 G N -0.003 108.795 108.800 -0.002 0.000 3.371 94 G HA2 0.403 4.363 3.960 -0.000 0.000 0.248 94 G HA3 0.403 4.363 3.960 -0.000 0.000 0.248 94 G C 0.442 175.328 174.900 -0.023 0.000 1.161 94 G CA 0.549 45.680 45.100 0.051 0.000 0.796 94 G HN 0.343 nan 8.290 nan 0.000 0.539 95 G N -1.048 107.701 108.800 -0.086 0.000 3.264 95 G HA2 0.728 4.688 3.960 -0.000 0.000 0.168 95 G HA3 0.728 4.688 3.960 -0.000 0.000 0.168 95 G C -0.195 174.625 174.900 -0.133 0.000 1.145 95 G CA -0.123 44.919 45.100 -0.096 0.000 0.855 95 G HN 0.742 nan 8.290 nan 0.000 0.629 96 G N -2.933 105.782 108.800 -0.142 0.000 2.548 96 G HA2 0.738 4.698 3.960 -0.000 0.000 0.301 96 G HA3 0.738 4.698 3.960 -0.000 0.000 0.301 96 G C -0.504 174.147 174.900 -0.415 0.000 1.349 96 G CA 0.404 45.402 45.100 -0.170 0.000 0.792 96 G HN 1.857 nan 8.290 nan 0.000 0.481 97 G N -1.937 106.203 108.800 -1.101 0.000 2.364 97 G HA2 0.638 4.598 3.960 -0.000 0.000 0.286 97 G HA3 0.638 4.598 3.960 -0.000 0.000 0.286 97 G C -1.869 171.614 174.900 -2.363 0.000 1.241 97 G CA -0.485 43.727 45.100 -1.480 0.000 0.887 97 G HN 0.819 nan 8.290 nan 0.000 0.484 101 I N 4.096 124.611 120.570 -0.091 0.000 2.498 101 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 101 I C -0.553 175.437 176.117 -0.213 0.000 1.032 101 I CA -0.680 60.524 61.300 -0.158 0.000 1.073 101 I CB 2.144 39.980 38.000 -0.274 0.000 1.251 101 I HN 0.585 nan 8.210 nan 0.000 0.426 102 R N 4.400 124.792 120.500 -0.179 0.000 2.473 102 R HA 0.436 4.776 4.340 -0.000 0.000 0.303 102 R C -0.511 175.705 176.300 -0.141 0.000 1.002 102 R CA -0.323 55.660 56.100 -0.193 0.000 0.884 102 R CB 1.673 31.859 30.300 -0.189 0.000 1.173 102 R HN 0.862 nan 8.270 nan 0.000 0.464 103 S N 2.673 118.288 115.700 -0.141 0.000 2.614 103 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 103 S C 1.118 175.684 174.600 -0.057 0.000 1.303 103 S CA -0.531 57.619 58.200 -0.084 0.000 1.000 103 S CB 1.345 64.509 63.200 -0.060 0.000 0.935 103 S HN 0.775 nan 8.310 nan 0.000 0.551 104 K N 1.192 121.574 120.400 -0.031 0.000 2.211 104 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 104 K C 1.156 177.746 176.600 -0.017 0.000 1.047 104 K CA 1.917 58.192 56.287 -0.019 0.000 0.935 104 K CB -0.933 31.562 32.500 -0.008 0.000 0.728 104 K HN 0.780 nan 8.250 nan 0.000 0.452 105 N N 0.067 118.756 118.700 -0.017 0.000 2.461 105 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 105 N C 1.117 176.614 175.510 -0.022 0.000 1.134 105 N CA 0.736 53.779 53.050 -0.012 0.000 0.878 105 N CB 0.688 39.174 38.487 -0.003 0.000 0.972 105 N HN 0.435 nan 8.380 nan 0.000 0.456 106 G N -0.396 108.378 108.800 -0.044 0.000 2.195 106 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.224 106 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.224 106 G C -0.175 174.663 174.900 -0.104 0.000 0.990 106 G CA -0.083 44.980 45.100 -0.063 0.000 0.639 106 G HN 0.648 nan 8.290 nan 0.000 0.514 107 N N 1.718 120.365 118.700 -0.089 0.000 2.427 107 N HA 0.419 5.159 4.740 -0.000 0.000 0.269 107 N C -0.160 175.236 175.510 -0.190 0.000 1.235 107 N CA 1.035 54.023 53.050 -0.104 0.000 0.934 107 N CB 0.364 38.819 38.487 -0.054 0.000 1.121 107 N HN 0.196 nan 8.380 nan 0.000 0.480 108 T N 2.682 117.090 114.554 -0.244 0.000 2.770 108 T HA 0.402 4.751 4.350 -0.000 0.000 0.283 108 T C -0.142 174.423 174.700 -0.224 0.000 0.988 108 T CA -0.548 61.351 62.100 -0.335 0.000 0.957 108 T CB 1.270 69.728 68.868 -0.684 0.000 0.930 108 T HN 0.470 nan 8.240 nan 0.000 0.443 109 T N 1.357 115.787 114.554 -0.206 0.000 2.883 109 T HA 0.762 5.112 4.350 -0.000 0.000 0.296 109 T C -1.522 173.131 174.700 -0.078 0.000 1.117 109 T CA -0.563 61.464 62.100 -0.123 0.000 1.006 109 T CB 1.343 70.143 68.868 -0.115 0.000 1.191 109 T HN 0.745 nan 8.240 nan 0.000 0.508 110 A N 3.195 126.005 122.820 -0.016 0.000 2.355 110 A HA 0.782 5.102 4.320 -0.000 0.000 0.317 110 A C -1.057 176.588 177.584 0.103 0.000 1.094 110 A CA -0.675 51.380 52.037 0.030 0.000 0.764 110 A CB 0.804 19.800 19.000 -0.007 0.000 1.230 110 A HN 0.669 nan 8.150 nan 0.000 0.448 111 I N 2.558 123.241 120.570 0.188 0.000 2.362 111 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 111 I C -0.756 175.576 176.117 0.358 0.000 0.994 111 I CA -0.420 61.046 61.300 0.276 0.000 1.158 111 I CB 1.442 39.651 38.000 0.350 0.000 1.315 111 I HN 0.725 nan 8.210 nan 0.000 0.451 112 D N 7.338 127.919 120.400 0.301 0.000 2.396 112 D HA 0.265 4.905 4.640 -0.000 0.000 0.225 112 D C -0.345 176.095 176.300 0.234 0.000 1.121 112 D CA -0.385 53.794 54.000 0.299 0.000 0.853 112 D CB 0.307 41.267 40.800 0.267 0.000 1.043 112 D HN 0.344 nan 8.370 nan 0.000 0.500 113 F N 2.009 121.939 119.950 -0.033 0.000 2.879 113 F HA 0.483 5.010 4.527 -0.000 0.000 0.354 113 F C 0.171 175.895 175.800 -0.128 0.000 1.291 113 F CA -1.369 56.626 58.000 -0.009 0.000 1.238 113 F CB -0.097 38.860 39.000 -0.073 0.000 1.005 113 F HN 0.029 nan 8.300 nan 0.000 0.508 114 R N 1.828 122.189 120.500 -0.232 0.000 2.539 114 R HA 0.290 4.630 4.340 -0.000 0.000 0.275 114 R C 0.082 176.417 176.300 0.060 0.000 1.077 114 R CA -0.061 55.867 56.100 -0.287 0.000 1.097 114 R CB 0.494 30.661 30.300 -0.221 0.000 1.018 114 R HN 0.472 nan 8.270 nan 0.000 0.483 118 P HA 0.408 nan 4.420 nan 0.000 0.268 118 P C 1.184 178.504 177.300 0.033 0.000 1.208 118 P CA 0.456 63.589 63.100 0.055 0.000 0.777 118 P CB 0.779 32.505 31.700 0.042 0.000 0.875 119 A N 2.302 125.148 122.820 0.043 0.000 2.076 119 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 119 A C 1.548 179.139 177.584 0.012 0.000 1.160 119 A CA 1.410 53.467 52.037 0.034 0.000 0.653 119 A CB -0.608 18.419 19.000 0.045 0.000 0.801 119 A HN 0.370 nan 8.150 nan 0.000 0.455 120 K N 0.092 120.494 120.400 0.003 0.000 2.444 120 K HA 0.320 4.640 4.320 -0.000 0.000 0.193 120 K C 0.644 177.219 176.600 -0.040 0.000 1.024 120 K CA 0.551 56.830 56.287 -0.014 0.000 1.077 120 K CB -0.590 31.903 32.500 -0.012 0.000 0.833 120 K HN 0.437 nan 8.250 nan 0.000 0.517 121 A N 1.810 124.603 122.820 -0.045 0.000 2.445 121 A HA 0.296 4.616 4.320 -0.000 0.000 0.242 121 A C 0.493 178.021 177.584 -0.094 0.000 1.075 121 A CA 0.073 52.059 52.037 -0.086 0.000 0.777 121 A CB 0.076 19.035 19.000 -0.069 0.000 1.013 121 A HN 0.297 nan 8.150 nan 0.000 0.493 122 T N -0.961 113.513 114.554 -0.133 0.000 2.906 122 T HA 0.485 4.835 4.350 -0.000 0.000 0.295 122 T C 0.937 175.567 174.700 -0.117 0.000 1.075 122 T CA -0.682 61.354 62.100 -0.107 0.000 1.005 122 T CB 1.474 70.286 68.868 -0.093 0.000 1.136 122 T HN 0.694 nan 8.240 nan 0.000 0.498 123 R N 0.446 120.903 120.500 -0.072 0.000 2.113 123 R HA -0.120 4.220 4.340 -0.000 0.000 0.244 123 R C -0.144 176.130 176.300 -0.044 0.000 1.142 123 R CA 1.911 57.984 56.100 -0.046 0.000 0.953 123 R CB -0.281 30.005 30.300 -0.023 0.000 0.860 123 R HN 0.734 nan 8.270 nan 0.000 0.438 127 L N 2.286 123.578 121.223 0.114 0.000 2.334 127 L HA 0.424 4.764 4.340 -0.000 0.000 0.277 127 L C 0.349 177.251 176.870 0.053 0.000 1.075 127 L CA -0.755 54.131 54.840 0.077 0.000 0.804 127 L CB 0.617 42.702 42.059 0.044 0.000 1.174 127 L HN 0.051 nan 8.230 nan 0.000 0.438 128 D N 0.209 120.637 120.400 0.047 0.000 2.447 128 D HA -0.001 4.639 4.640 -0.000 0.000 0.265 128 D C 0.436 176.749 176.300 0.022 0.000 1.250 128 D CA -0.501 53.520 54.000 0.034 0.000 1.046 128 D CB 0.518 41.337 40.800 0.032 0.000 1.095 128 D HN 0.368 nan 8.370 nan 0.000 0.555 129 D N -1.166 119.244 120.400 0.016 0.000 2.265 129 D HA -0.128 4.511 4.640 -0.000 0.000 0.208 129 D C 1.520 177.826 176.300 0.010 0.000 0.977 129 D CA 0.972 54.979 54.000 0.010 0.000 0.871 129 D CB 0.018 40.823 40.800 0.008 0.000 0.925 129 D HN 0.331 nan 8.370 nan 0.000 0.485 130 Q N -0.858 118.949 119.800 0.012 0.000 2.425 130 Q HA 0.171 4.511 4.340 -0.000 0.000 0.204 130 Q C 1.305 177.312 176.000 0.012 0.000 0.933 130 Q CA 0.642 56.452 55.803 0.010 0.000 0.939 130 Q CB 0.881 29.625 28.738 0.010 0.000 1.044 130 Q HN 0.351 nan 8.270 nan 0.000 0.513 131 G N 1.338 110.148 108.800 0.015 0.000 2.141 131 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 131 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 131 G C -0.205 174.709 174.900 0.023 0.000 0.984 131 G CA -0.032 45.078 45.100 0.018 0.000 0.660 131 G HN 0.399 nan 8.290 nan 0.000 0.525 132 N N 1.378 120.093 118.700 0.025 0.000 2.430 132 N HA 0.563 5.303 4.740 -0.000 0.000 0.292 132 N C -2.803 172.731 175.510 0.041 0.000 1.051 132 N CA -1.735 51.331 53.050 0.027 0.000 0.917 132 N CB 1.727 40.225 38.487 0.019 0.000 1.164 132 N HN -0.014 nan 8.380 nan 0.000 0.484 133 P HA -0.059 nan 4.420 nan 0.000 0.265 133 P C -1.035 176.295 177.300 0.049 0.000 1.193 133 P CA 0.367 63.506 63.100 0.064 0.000 0.765 133 P CB 0.455 32.181 31.700 0.044 0.000 0.823 134 D N 1.657 122.101 120.400 0.073 0.000 2.441 134 D HA 0.076 4.716 4.640 -0.000 0.000 0.231 134 D C 1.005 177.314 176.300 0.014 0.000 1.073 134 D CA -0.223 53.808 54.000 0.051 0.000 0.850 134 D CB 0.775 41.622 40.800 0.079 0.000 1.062 134 D HN 0.211 nan 8.370 nan 0.000 0.524 135 S N 3.600 119.288 115.700 -0.020 0.000 2.419 135 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 135 S C 1.569 176.136 174.600 -0.055 0.000 1.016 135 S CA 0.677 58.839 58.200 -0.062 0.000 0.974 135 S CB 0.008 63.179 63.200 -0.048 0.000 0.786 135 S HN 0.438 nan 8.310 nan 0.000 0.492 136 K N 1.314 121.707 120.400 -0.012 0.000 2.057 136 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 136 K C 2.330 178.942 176.600 0.020 0.000 1.049 136 K CA 1.306 57.595 56.287 0.004 0.000 0.931 136 K CB -0.154 32.359 32.500 0.021 0.000 0.714 136 K HN 0.411 nan 8.250 nan 0.000 0.440 137 K N 0.527 120.961 120.400 0.057 0.000 2.057 137 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 137 K C 2.166 178.814 176.600 0.080 0.000 1.049 137 K CA 1.764 58.140 56.287 0.149 0.000 0.931 137 K CB -0.040 32.642 32.500 0.304 0.000 0.714 137 K HN 0.153 nan 8.250 nan 0.000 0.440 138 S N -0.066 115.492 115.700 -0.237 0.000 2.558 138 S HA 0.088 4.558 4.470 -0.000 0.000 0.217 138 S C 1.608 176.026 174.600 -0.303 0.000 0.975 138 S CA 0.285 58.097 58.200 -0.646 0.000 0.912 138 S CB 0.051 62.558 63.200 -1.154 0.000 0.776 138 S HN 0.162 nan 8.310 nan 0.000 0.526 139 L N 0.605 121.735 121.223 -0.155 0.000 2.730 139 L HA 0.221 4.561 4.340 -0.000 0.000 0.236 139 L C 2.120 178.956 176.870 -0.056 0.000 1.061 139 L CA 0.936 55.715 54.840 -0.101 0.000 0.898 139 L CB 0.259 42.267 42.059 -0.084 0.000 1.270 139 L HN 0.487 nan 8.230 nan 0.000 0.500 140 T N -4.208 110.331 114.554 -0.024 0.000 3.004 140 T HA 0.156 4.506 4.350 -0.000 0.000 0.266 140 T C 0.766 175.482 174.700 0.027 0.000 0.986 140 T CA 0.180 62.282 62.100 0.004 0.000 0.902 140 T CB 0.195 69.079 68.868 0.026 0.000 1.118 140 T HN 0.151 nan 8.240 nan 0.000 0.522 141 S N 0.358 116.085 115.700 0.045 0.000 2.730 141 S HA 0.388 4.858 4.470 -0.000 0.000 0.284 141 S C 0.648 175.284 174.600 0.060 0.000 1.153 141 S CA -0.413 57.849 58.200 0.105 0.000 0.995 141 S CB 0.749 64.037 63.200 0.148 0.000 1.058 141 S HN 0.252 nan 8.310 nan 0.000 0.552 142 H N 0.195 119.286 119.070 0.035 0.000 2.521 142 H HA 0.213 4.769 4.556 -0.000 0.000 0.286 142 H C 1.251 176.608 175.328 0.048 0.000 1.034 142 H CA 1.208 57.264 56.048 0.014 0.000 1.278 142 H CB -0.439 29.324 29.762 0.002 0.000 1.386 142 H HN 0.420 nan 8.280 nan 0.000 0.567 143 L N -0.513 120.828 121.223 0.197 0.000 2.478 143 L HA 0.040 4.380 4.340 -0.000 0.000 0.223 143 L C 2.234 179.280 176.870 0.294 0.000 1.140 143 L CA 0.479 55.443 54.840 0.206 0.000 0.842 143 L CB -0.153 42.035 42.059 0.215 0.000 0.953 143 L HN 0.296 nan 8.230 nan 0.000 0.452 144 A N -0.925 122.008 122.820 0.189 0.000 2.167 144 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 144 A C 1.192 178.815 177.584 0.065 0.000 1.151 144 A CA 0.289 52.387 52.037 0.102 0.000 0.735 144 A CB -0.122 18.869 19.000 -0.015 0.000 0.802 144 A HN 0.296 nan 8.150 nan 0.000 0.467 145 S N 0.023 115.760 115.700 0.062 0.000 2.525 145 S HA 0.540 5.010 4.470 -0.000 0.000 0.278 145 S C 0.440 175.076 174.600 0.060 0.000 1.234 145 S CA -0.226 57.995 58.200 0.034 0.000 1.058 145 S CB 1.516 64.718 63.200 0.003 0.000 0.983 145 S HN 0.539 nan 8.310 nan 0.000 0.495 146 G N 1.084 109.912 108.800 0.045 0.000 2.462 146 G HA2 0.489 4.449 3.960 -0.000 0.000 0.319 146 G HA3 0.489 4.449 3.960 -0.000 0.000 0.319 146 G C -0.483 174.449 174.900 0.055 0.000 1.171 146 G CA -0.679 44.458 45.100 0.061 0.000 0.920 146 G HN 0.570 nan 8.290 nan 0.000 0.499 147 T N 3.084 117.691 114.554 0.089 0.000 2.817 147 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 147 T C -2.150 172.534 174.700 -0.026 0.000 0.958 147 T CA -0.261 61.895 62.100 0.093 0.000 1.157 147 T CB 0.936 69.924 68.868 0.201 0.000 0.898 147 T HN 0.202 nan 8.240 nan 0.000 0.536 148 P HA 0.195 nan 4.420 nan 0.000 0.266 148 P C 0.776 177.799 177.300 -0.462 0.000 1.195 148 P CA 0.024 63.042 63.100 -0.138 0.000 0.768 148 P CB 0.490 32.221 31.700 0.053 0.000 0.838 149 G N 1.035 109.551 108.800 -0.472 0.000 3.104 149 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.237 149 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.237 149 G C 1.128 175.904 174.900 -0.206 0.000 1.035 149 G CA 0.114 44.892 45.100 -0.537 0.000 0.844 149 G HN 0.354 nan 8.290 nan 0.000 0.531 150 T N 1.430 115.795 114.554 -0.316 0.000 2.635 150 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 150 T C 2.554 176.691 174.700 -0.939 0.000 1.040 150 T CA 1.701 63.374 62.100 -0.711 0.000 1.156 150 T CB -0.246 68.229 68.868 -0.655 0.000 0.863 150 T HN 0.039 nan 8.240 nan 0.000 0.430 151 V N 1.553 121.065 119.914 -0.671 0.000 2.343 151 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 151 V C 2.839 178.882 176.094 -0.085 0.000 1.051 151 V CA 1.701 63.779 62.300 -0.371 0.000 1.036 151 V CB -1.183 30.348 31.823 -0.486 0.000 0.654 151 V HN 0.553 nan 8.190 nan 0.000 0.451 152 A N 0.410 123.240 122.820 0.017 0.000 1.898 152 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 152 A C 2.417 179.962 177.584 -0.066 0.000 1.181 152 A CA 1.838 53.883 52.037 0.013 0.000 0.620 152 A CB -1.149 17.836 19.000 -0.025 0.000 0.819 152 A HN 0.516 nan 8.150 nan 0.000 0.442 153 G N -1.036 107.600 108.800 -0.272 0.000 2.421 153 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 153 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 153 G C 1.308 176.034 174.900 -0.290 0.000 1.171 153 G CA 1.067 45.907 45.100 -0.432 0.000 0.775 153 G HN 0.361 nan 8.290 nan 0.000 0.543 154 F N 1.733 121.401 119.950 -0.471 0.000 2.171 154 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 154 F C 3.012 178.776 175.800 -0.061 0.000 1.090 154 F CA 0.862 58.719 58.000 -0.239 0.000 1.293 154 F CB -0.849 38.042 39.000 -0.181 0.000 1.013 154 F HN 0.105 nan 8.300 nan 0.000 0.486 155 S N 0.168 115.964 115.700 0.159 0.000 2.406 155 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 155 S C 2.227 176.868 174.600 0.069 0.000 1.020 155 S CA 0.477 58.745 58.200 0.115 0.000 0.965 155 S CB -0.447 62.818 63.200 0.109 0.000 0.798 155 S HN 0.351 nan 8.310 nan 0.000 0.488 156 L N 1.130 122.387 121.223 0.056 0.000 2.017 156 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 156 L C 2.444 179.355 176.870 0.069 0.000 1.073 156 L CA 1.527 56.395 54.840 0.046 0.000 0.745 156 L CB -0.558 41.536 42.059 0.059 0.000 0.894 156 L HN 0.344 nan 8.230 nan 0.000 0.432 157 A N -0.312 122.587 122.820 0.132 0.000 1.873 157 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 157 A C 2.145 179.818 177.584 0.149 0.000 1.186 157 A CA 1.769 53.935 52.037 0.216 0.000 0.616 157 A CB -0.880 18.251 19.000 0.217 0.000 0.823 157 A HN 0.457 nan 8.150 nan 0.000 0.442 158 L N 0.124 121.403 121.223 0.094 0.000 2.046 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 158 L C 1.641 178.521 176.870 0.016 0.000 1.077 158 L CA 2.488 57.360 54.840 0.054 0.000 0.747 158 L CB -0.555 41.531 42.059 0.046 0.000 0.896 158 L HN 0.351 nan 8.230 nan 0.000 0.432 159 D N -0.661 119.738 120.400 -0.003 0.000 2.144 159 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 159 D C 2.101 178.338 176.300 -0.105 0.000 0.978 159 D CA 1.332 55.308 54.000 -0.040 0.000 0.833 159 D CB -0.007 40.774 40.800 -0.033 0.000 0.961 159 D HN 0.386 nan 8.370 nan 0.000 0.470 160 K N -1.016 119.269 120.400 -0.191 0.000 2.202 160 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 160 K C 0.878 177.126 176.600 -0.587 0.000 1.051 160 K CA 0.535 56.551 56.287 -0.451 0.000 0.977 160 K CB 0.279 32.368 32.500 -0.684 0.000 0.792 160 K HN 0.093 nan 8.250 nan 0.000 0.469 161 Y N -0.806 119.500 120.300 0.009 0.000 2.453 161 Y HA 0.345 4.895 4.550 -0.000 0.000 0.247 161 Y C 0.965 176.864 175.900 -0.001 0.000 1.124 161 Y CA -0.376 57.726 58.100 0.004 0.000 1.243 161 Y CB 0.768 39.232 38.460 0.008 0.000 1.213 161 Y HN 0.004 nan 8.280 nan 0.000 0.523 162 G N 0.188 109.047 108.800 0.098 0.000 2.532 162 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 162 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 162 G C -0.102 174.814 174.900 0.026 0.000 1.349 162 G CA 0.125 45.259 45.100 0.057 0.000 1.038 162 G HN 0.095 nan 8.290 nan 0.000 0.518 166 L N 2.214 123.406 121.223 -0.050 0.000 2.043 166 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 166 L C 2.137 178.925 176.870 -0.137 0.000 1.075 166 L CA 2.866 57.655 54.840 -0.084 0.000 0.752 166 L CB -0.774 41.250 42.059 -0.058 0.000 0.891 166 L HN 0.634 nan 8.230 nan 0.000 0.432 167 N N -0.433 118.200 118.700 -0.112 0.000 2.205 167 N HA -0.280 4.460 4.740 -0.000 0.000 0.186 167 N C 1.670 177.110 175.510 -0.116 0.000 1.015 167 N CA 1.893 54.866 53.050 -0.130 0.000 0.862 167 N CB -0.455 37.968 38.487 -0.106 0.000 0.986 167 N HN 0.490 nan 8.380 nan 0.000 0.429 168 K N 0.491 120.839 120.400 -0.086 0.000 2.155 168 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 168 K C 2.118 178.676 176.600 -0.069 0.000 1.052 168 K CA 1.301 57.550 56.287 -0.063 0.000 0.948 168 K CB 0.052 32.526 32.500 -0.044 0.000 0.728 168 K HN 0.255 nan 8.250 nan 0.000 0.448 169 V N -2.296 117.560 119.914 -0.096 0.000 3.129 169 V HA -0.022 4.098 4.120 -0.000 0.000 0.259 169 V C 1.745 177.748 176.094 -0.152 0.000 1.116 169 V CA 0.712 62.953 62.300 -0.098 0.000 1.127 169 V CB 0.020 31.791 31.823 -0.087 0.000 0.742 169 V HN -0.078 nan 8.190 nan 0.000 0.474 170 V N 0.041 119.806 119.914 -0.248 0.000 3.174 170 V HA -0.065 4.055 4.120 -0.000 0.000 0.254 170 V C 2.533 178.578 176.094 -0.082 0.000 1.120 170 V CA 1.483 63.578 62.300 -0.341 0.000 1.114 170 V CB 0.195 31.704 31.823 -0.523 0.000 0.756 170 V HN 0.581 nan 8.190 nan 0.000 0.467 171 Q N 1.109 120.885 119.800 -0.040 0.000 2.077 171 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 171 Q C -0.241 175.839 176.000 0.134 0.000 0.989 171 Q CA 2.582 58.430 55.803 0.075 0.000 0.853 171 Q CB -1.395 27.366 28.738 0.038 0.000 0.907 171 Q HN 0.435 nan 8.270 nan 0.000 0.418 172 P HA -0.131 nan 4.420 nan 0.000 0.215 172 P C 0.692 178.039 177.300 0.077 0.000 1.153 172 P CA 2.121 65.258 63.100 0.061 0.000 0.853 172 P CB -0.325 31.393 31.700 0.031 0.000 0.788 173 A N -1.018 121.864 122.820 0.103 0.000 1.902 173 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 173 A C 2.110 179.789 177.584 0.159 0.000 1.181 173 A CA 1.390 53.507 52.037 0.134 0.000 0.623 173 A CB -1.866 17.259 19.000 0.210 0.000 0.818 173 A HN 0.147 nan 8.150 nan 0.000 0.443 174 F N 1.132 121.105 119.950 0.039 0.000 2.095 174 F HA -0.199 4.328 4.527 0.000 0.000 0.298 174 F C 2.113 177.942 175.800 0.047 0.000 1.104 174 F CA 2.231 60.255 58.000 0.039 0.000 1.232 174 F CB -0.294 38.709 39.000 0.007 0.000 0.987 174 F HN 0.146 nan 8.300 nan 0.000 0.475 175 K N 0.276 120.593 120.400 -0.138 0.000 2.057 175 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 175 K C 2.169 178.683 176.600 -0.143 0.000 1.049 175 K CA 1.839 57.991 56.287 -0.225 0.000 0.931 175 K CB -0.556 31.923 32.500 -0.036 0.000 0.714 175 K HN 0.366 nan 8.250 nan 0.000 0.440 176 L N 0.523 121.728 121.223 -0.029 0.000 2.083 176 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 176 L C 2.588 179.520 176.870 0.104 0.000 1.083 176 L CA 1.097 55.974 54.840 0.063 0.000 0.752 176 L CB -0.497 41.592 42.059 0.049 0.000 0.899 176 L HN 0.205 nan 8.230 nan 0.000 0.433 177 A N -0.175 122.661 122.820 0.028 0.000 1.872 177 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 177 A C 2.446 179.984 177.584 -0.078 0.000 1.187 177 A CA 1.396 53.454 52.037 0.035 0.000 0.614 177 A CB -0.476 18.561 19.000 0.060 0.000 0.826 177 A HN 0.303 nan 8.150 nan 0.000 0.442 178 R N -0.342 120.000 120.500 -0.264 0.000 2.062 178 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 178 R C 1.031 177.230 176.300 -0.169 0.000 1.136 178 R CA 1.917 57.838 56.100 -0.298 0.000 0.948 178 R CB -0.270 29.653 30.300 -0.629 0.000 0.845 178 R HN 0.435 nan 8.270 nan 0.000 0.430 179 D N -0.752 119.561 120.400 -0.146 0.000 2.305 179 D HA 0.130 4.770 4.640 -0.000 0.000 0.206 179 D C 0.831 177.109 176.300 -0.036 0.000 0.974 179 D CA 1.114 55.069 54.000 -0.076 0.000 0.871 179 D CB 0.390 41.154 40.800 -0.059 0.000 0.947 179 D HN 0.502 nan 8.370 nan 0.000 0.516 180 G N 0.814 109.614 108.800 0.001 0.000 2.746 180 G HA2 0.005 3.965 3.960 -0.000 0.000 0.685 180 G HA3 0.005 3.965 3.960 -0.000 0.000 0.685 180 G C -0.585 174.384 174.900 0.114 0.000 1.350 180 G CA -0.444 44.656 45.100 0.000 0.000 0.837 180 G HN 0.269 nan 8.290 nan 0.000 0.564 181 F N -1.724 118.224 119.950 -0.004 0.000 2.662 181 F HA 0.818 5.345 4.527 -0.000 0.000 0.312 181 F C -0.308 175.500 175.800 0.014 0.000 1.113 181 F CA -2.042 55.963 58.000 0.008 0.000 0.951 181 F CB 0.993 40.005 39.000 0.021 0.000 1.344 181 F HN 0.541 nan 8.300 nan 0.000 0.462 182 I N 3.098 123.763 120.570 0.157 0.000 2.496 182 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 182 I C 0.137 176.334 176.117 0.132 0.000 1.080 182 I CA -0.666 60.668 61.300 0.056 0.000 1.404 182 I CB 1.087 39.134 38.000 0.078 0.000 1.403 182 I HN 0.444 nan 8.210 nan 0.000 0.539 183 V N 7.976 127.890 119.914 0.000 0.000 2.479 183 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 183 V C 0.633 176.789 176.094 0.104 0.000 1.031 183 V CA -0.435 61.908 62.300 0.072 0.000 1.038 183 V CB 0.229 32.047 31.823 -0.008 0.000 0.981 183 V HN 0.910 nan 8.190 nan 0.000 0.478 184 N N 3.213 122.005 118.700 0.153 0.000 2.566 184 N HA 0.213 4.953 4.740 -0.000 0.000 0.299 184 N C 0.449 176.010 175.510 0.084 0.000 1.277 184 N CA -0.650 52.465 53.050 0.108 0.000 0.965 184 N CB 0.379 38.936 38.487 0.116 0.000 1.142 184 N HN 0.420 nan 8.380 nan 0.000 0.596 185 D N -0.711 119.730 120.400 0.069 0.000 2.117 185 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 185 D C 1.792 178.135 176.300 0.071 0.000 0.982 185 D CA 2.190 56.224 54.000 0.057 0.000 0.828 185 D CB -0.346 40.482 40.800 0.047 0.000 0.967 185 D HN 0.631 nan 8.370 nan 0.000 0.464 186 A N 0.523 123.396 122.820 0.089 0.000 1.865 186 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 186 A C 2.048 179.700 177.584 0.115 0.000 1.191 186 A CA 1.160 53.262 52.037 0.108 0.000 0.623 186 A CB -0.845 18.233 19.000 0.131 0.000 0.826 186 A HN 0.256 nan 8.150 nan 0.000 0.444 187 L N -0.410 120.891 121.223 0.130 0.000 2.056 187 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 187 L C 2.676 179.599 176.870 0.088 0.000 1.078 187 L CA 2.111 57.025 54.840 0.124 0.000 0.749 187 L CB -0.936 41.240 42.059 0.195 0.000 0.901 187 L HN 0.353 nan 8.230 nan 0.000 0.433 188 A N -0.589 122.273 122.820 0.070 0.000 1.883 188 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 188 A C 1.989 179.587 177.584 0.023 0.000 1.186 188 A CA 1.989 54.043 52.037 0.027 0.000 0.624 188 A CB -0.856 18.152 19.000 0.013 0.000 0.822 188 A HN 0.548 nan 8.150 nan 0.000 0.444 189 D N 0.186 120.613 120.400 0.045 0.000 2.117 189 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 189 D C 1.340 177.688 176.300 0.079 0.000 0.982 189 D CA 1.373 55.401 54.000 0.047 0.000 0.828 189 D CB -0.466 40.368 40.800 0.058 0.000 0.967 189 D HN 0.387 nan 8.370 nan 0.000 0.464 190 D N 0.469 120.942 120.400 0.121 0.000 2.117 190 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 190 D C 2.425 178.827 176.300 0.170 0.000 0.987 190 D CA 0.299 54.422 54.000 0.204 0.000 0.829 190 D CB -0.232 40.645 40.800 0.129 0.000 0.961 190 D HN 0.214 nan 8.370 nan 0.000 0.460 191 L N 0.700 121.984 121.223 0.101 0.000 2.042 191 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 191 L C 2.517 179.469 176.870 0.135 0.000 1.076 191 L CA 1.209 56.120 54.840 0.118 0.000 0.749 191 L CB -0.294 41.793 42.059 0.046 0.000 0.893 191 L HN 0.006 nan 8.230 nan 0.000 0.432 192 K N -0.637 119.787 120.400 0.040 0.000 2.062 192 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 192 K C 1.956 178.573 176.600 0.028 0.000 1.051 192 K CA 1.733 58.031 56.287 0.019 0.000 0.941 192 K CB 0.036 32.517 32.500 -0.032 0.000 0.719 192 K HN 0.168 nan 8.250 nan 0.000 0.440 193 T N -0.356 114.181 114.554 -0.030 0.000 2.770 193 T HA -0.035 4.315 4.350 -0.000 0.000 0.258 193 T C 1.382 175.902 174.700 -0.299 0.000 1.039 193 T CA 1.204 63.178 62.100 -0.210 0.000 1.143 193 T CB -0.226 68.421 68.868 -0.368 0.000 0.866 193 T HN 0.270 nan 8.240 nan 0.000 0.428 194 Y N 0.493 120.815 120.300 0.037 0.000 2.500 194 Y HA 0.341 4.891 4.550 0.000 0.000 0.284 194 Y C 2.760 178.680 175.900 0.034 0.000 1.118 194 Y CA 0.072 58.183 58.100 0.019 0.000 1.241 194 Y CB -0.612 37.841 38.460 -0.010 0.000 1.171 194 Y HN 0.223 nan 8.280 nan 0.000 0.540 195 G N -0.453 108.486 108.800 0.231 0.000 2.422 195 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 195 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 195 G C 1.767 176.786 174.900 0.199 0.000 1.146 195 G CA 1.331 46.557 45.100 0.210 0.000 0.769 195 G HN 0.318 nan 8.290 nan 0.000 0.547 196 S N 0.465 116.366 115.700 0.335 0.000 2.419 196 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 196 S C 2.038 176.650 174.600 0.021 0.000 1.019 196 S CA 1.270 59.630 58.200 0.268 0.000 0.982 196 S CB -0.152 63.219 63.200 0.285 0.000 0.789 196 S HN 0.620 nan 8.310 nan 0.000 0.490 197 E N 0.159 120.371 120.200 0.019 0.000 2.358 197 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 197 E C 1.730 178.298 176.600 -0.053 0.000 1.010 197 E CA 1.107 57.498 56.400 -0.016 0.000 0.856 197 E CB 0.206 29.914 29.700 0.013 0.000 0.795 197 E HN 0.602 nan 8.360 nan 0.000 0.504 198 V N -3.697 116.173 119.914 -0.074 0.000 3.161 198 V HA 0.061 4.181 4.120 -0.000 0.000 0.228 198 V C 1.901 177.931 176.094 -0.106 0.000 1.415 198 V CA -0.211 62.051 62.300 -0.064 0.000 1.285 198 V CB -0.441 31.387 31.823 0.009 0.000 1.100 198 V HN 0.046 nan 8.190 nan 0.000 0.478 199 L N 1.641 122.754 121.223 -0.185 0.000 2.013 199 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 199 L C 0.041 176.664 176.870 -0.411 0.000 1.073 199 L CA 2.481 57.189 54.840 -0.220 0.000 0.753 199 L CB -1.790 40.151 42.059 -0.196 0.000 0.890 199 L HN 0.382 nan 8.230 nan 0.000 0.432 200 P HA -0.095 nan 4.420 nan 0.000 0.237 200 P C 0.413 177.455 177.300 -0.429 0.000 1.178 200 P CA 1.098 63.724 63.100 -0.791 0.000 0.766 200 P CB -0.265 30.741 31.700 -1.157 0.000 0.876 201 N N -1.117 117.335 118.700 -0.413 0.000 2.461 201 N HA -0.012 4.727 4.740 -0.000 0.000 0.188 201 N C 0.064 175.165 175.510 -0.681 0.000 1.134 201 N CA 0.071 52.823 53.050 -0.497 0.000 0.878 201 N CB -0.066 38.092 38.487 -0.548 0.000 0.972 201 N HN 0.303 nan 8.380 nan 0.000 0.456 202 H N -0.259 118.757 119.070 -0.090 0.000 2.744 202 H HA 0.105 4.661 4.556 -0.000 0.000 0.339 202 H C 0.360 175.673 175.328 -0.026 0.000 1.004 202 H CA -0.454 55.574 56.048 -0.032 0.000 1.257 202 H CB 2.246 31.999 29.762 -0.014 0.000 1.552 202 H HN -0.037 nan 8.280 nan 0.000 0.522 203 E N 2.612 122.860 120.200 0.080 0.000 2.070 203 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 203 E C 1.592 178.231 176.600 0.064 0.000 1.004 203 E CA 2.149 58.578 56.400 0.049 0.000 0.805 203 E CB 0.211 29.935 29.700 0.040 0.000 0.744 203 E HN 0.700 nan 8.360 nan 0.000 0.451 204 N N -0.536 118.214 118.700 0.083 0.000 2.188 204 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 204 N C 1.679 177.244 175.510 0.092 0.000 1.018 204 N CA 1.627 54.718 53.050 0.069 0.000 0.858 204 N CB -0.755 37.768 38.487 0.060 0.000 0.989 204 N HN -0.008 nan 8.380 nan 0.000 0.426 205 S N 0.521 116.307 115.700 0.143 0.000 2.371 205 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 205 S C 1.698 176.441 174.600 0.239 0.000 1.029 205 S CA 0.796 59.137 58.200 0.235 0.000 0.978 205 S CB -0.175 63.161 63.200 0.227 0.000 0.833 205 S HN 0.470 nan 8.310 nan 0.000 0.466 206 K N 1.551 122.021 120.400 0.116 0.000 2.097 206 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 206 K C 2.165 178.858 176.600 0.154 0.000 1.049 206 K CA 1.112 57.455 56.287 0.095 0.000 0.933 206 K CB -0.325 32.161 32.500 -0.023 0.000 0.717 206 K HN 0.304 nan 8.250 nan 0.000 0.442 207 A N 0.836 123.706 122.820 0.083 0.000 2.024 207 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 207 A C 1.935 179.512 177.584 -0.012 0.000 1.164 207 A CA 1.360 53.422 52.037 0.042 0.000 0.643 207 A CB -0.370 18.640 19.000 0.017 0.000 0.806 207 A HN 0.343 nan 8.150 nan 0.000 0.451 208 I N -2.961 117.561 120.570 -0.079 0.000 2.556 208 I HA 0.002 4.172 4.170 -0.000 0.000 0.251 208 I C 1.607 177.483 176.117 -0.401 0.000 1.105 208 I CA 0.778 61.872 61.300 -0.343 0.000 1.436 208 I CB -0.075 37.521 38.000 -0.674 0.000 1.139 208 I HN 0.260 nan 8.210 nan 0.000 0.438 209 F N -0.886 119.176 119.950 0.187 0.000 2.746 209 F HA 0.141 4.668 4.527 -0.000 0.000 0.297 209 F C 0.911 176.938 175.800 0.378 0.000 1.113 209 F CA -0.146 58.011 58.000 0.261 0.000 1.367 209 F CB 0.014 39.214 39.000 0.334 0.000 1.111 209 F HN -0.005 nan 8.300 nan 0.000 0.590 210 W N 1.363 122.737 121.300 0.123 0.000 2.578 210 W HA 0.483 5.143 4.660 0.000 0.000 0.346 210 W C -0.379 176.155 176.519 0.024 0.000 1.075 210 W CA -1.007 56.382 57.345 0.074 0.000 1.233 210 W CB 1.714 31.215 29.460 0.070 0.000 1.358 210 W HN -0.411 nan 8.180 nan 0.000 0.574 211 K N 2.668 123.089 120.400 0.034 0.000 2.615 211 K HA 0.109 4.428 4.320 -0.000 0.000 0.249 211 K C -0.577 176.019 176.600 -0.007 0.000 0.977 211 K CA -0.198 56.096 56.287 0.012 0.000 0.833 211 K CB 0.992 33.466 32.500 -0.044 0.000 1.208 211 K HN 0.647 nan 8.250 nan 0.000 0.443 212 E N 2.325 122.550 120.200 0.041 0.000 2.416 212 E HA -0.243 4.107 4.350 -0.000 0.000 0.249 212 E C 0.446 177.080 176.600 0.057 0.000 1.124 212 E CA 0.665 57.085 56.400 0.034 0.000 0.732 212 E CB -1.505 28.194 29.700 -0.002 0.000 1.286 212 E HN 1.171 nan 8.360 nan 0.000 0.394 213 G N -0.742 108.147 108.800 0.148 0.000 2.184 213 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 213 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 213 G C 0.027 175.055 174.900 0.213 0.000 0.975 213 G CA 0.862 46.097 45.100 0.225 0.000 0.642 213 G HN 0.278 nan 8.290 nan 0.000 0.536 214 E N 0.236 120.386 120.200 -0.084 0.000 2.343 214 E HA 0.469 4.819 4.350 -0.000 0.000 0.270 214 E C -2.658 173.252 176.600 -1.150 0.000 0.895 214 E CA -1.791 54.342 56.400 -0.446 0.000 0.767 214 E CB 2.672 32.228 29.700 -0.240 0.000 1.248 214 E HN 0.142 nan 8.360 nan 0.000 0.440 215 P HA 0.138 nan 4.420 nan 0.000 0.272 215 P C 0.177 177.092 177.300 -0.641 0.000 1.223 215 P CA -0.250 61.884 63.100 -1.611 0.000 0.784 215 P CB 0.797 31.655 31.700 -1.404 0.000 0.923 216 L N 1.825 122.826 121.223 -0.370 0.000 2.506 216 L HA 0.053 4.393 4.340 -0.000 0.000 0.281 216 L C 1.347 178.117 176.870 -0.166 0.000 1.228 216 L CA 0.498 55.225 54.840 -0.188 0.000 0.850 216 L CB -0.256 41.752 42.059 -0.086 0.000 1.110 216 L HN 0.299 nan 8.230 nan 0.000 0.496 217 K N 2.237 122.562 120.400 -0.125 0.000 2.258 217 K HA 0.316 4.636 4.320 -0.000 0.000 0.236 217 K C -0.555 176.013 176.600 -0.053 0.000 1.008 217 K CA -1.056 55.176 56.287 -0.091 0.000 0.869 217 K CB 1.154 33.602 32.500 -0.087 0.000 1.171 217 K HN 0.350 nan 8.250 nan 0.000 0.447 218 K N 0.202 120.584 120.400 -0.031 0.000 2.484 218 K HA 0.047 4.367 4.320 -0.000 0.000 0.280 218 K C 0.676 177.267 176.600 -0.014 0.000 1.013 218 K CA 1.442 57.725 56.287 -0.007 0.000 1.029 218 K CB -0.158 32.344 32.500 0.003 0.000 0.902 218 K HN 0.758 nan 8.250 nan 0.000 0.481 219 G N 3.285 112.080 108.800 -0.007 0.000 2.279 219 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.223 219 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.223 219 G C -0.217 174.664 174.900 -0.032 0.000 1.015 219 G CA 0.080 45.173 45.100 -0.013 0.000 0.621 219 G HN 0.703 nan 8.290 nan 0.000 0.506 220 D N 1.149 121.518 120.400 -0.051 0.000 2.363 220 D HA 0.515 5.155 4.640 -0.000 0.000 0.240 220 D C 0.435 176.671 176.300 -0.107 0.000 1.236 220 D CA 0.782 54.737 54.000 -0.075 0.000 0.927 220 D CB 0.633 41.380 40.800 -0.087 0.000 1.150 220 D HN 0.117 nan 8.370 nan 0.000 0.458 221 T N 1.172 115.649 114.554 -0.129 0.000 2.771 221 T HA 0.369 4.719 4.350 -0.000 0.000 0.281 221 T C -0.423 174.122 174.700 -0.258 0.000 0.982 221 T CA -0.594 61.394 62.100 -0.186 0.000 0.978 221 T CB 0.757 69.549 68.868 -0.125 0.000 0.930 221 T HN 0.085 nan 8.240 nan 0.000 0.447 222 L N 6.146 127.091 121.223 -0.464 0.000 2.262 222 L HA 0.611 4.951 4.340 -0.000 0.000 0.288 222 L C -0.887 175.750 176.870 -0.389 0.000 1.035 222 L CA -0.391 54.172 54.840 -0.462 0.000 0.820 222 L CB 0.541 42.225 42.059 -0.625 0.000 1.204 222 L HN 0.392 nan 8.230 nan 0.000 0.424 223 V N 5.528 125.307 119.914 -0.225 0.000 2.435 223 V HA 0.459 4.578 4.120 -0.000 0.000 0.290 223 V C -0.141 175.876 176.094 -0.128 0.000 1.030 223 V CA -0.484 61.732 62.300 -0.141 0.000 0.881 223 V CB 1.552 33.309 31.823 -0.110 0.000 0.983 223 V HN 0.747 nan 8.190 nan 0.000 0.445 224 Q N 2.891 122.648 119.800 -0.071 0.000 2.907 224 Q HA 0.449 4.789 4.340 -0.000 0.000 0.262 224 Q C 0.968 176.953 176.000 -0.025 0.000 0.997 224 Q CA -0.237 55.529 55.803 -0.062 0.000 0.797 224 Q CB 1.484 30.221 28.738 -0.002 0.000 1.228 224 Q HN 0.923 nan 8.270 nan 0.000 0.466 225 A N 1.551 124.349 122.820 -0.038 0.000 1.908 225 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 225 A C 1.638 179.235 177.584 0.022 0.000 1.181 225 A CA 1.747 53.776 52.037 -0.013 0.000 0.627 225 A CB -0.130 18.859 19.000 -0.019 0.000 0.818 225 A HN 0.468 nan 8.150 nan 0.000 0.445 226 N N -0.391 118.317 118.700 0.013 0.000 2.142 226 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 226 N C 1.528 177.076 175.510 0.065 0.000 1.023 226 N CA 1.355 54.425 53.050 0.033 0.000 0.852 226 N CB -0.550 37.946 38.487 0.016 0.000 0.998 226 N HN 0.408 nan 8.380 nan 0.000 0.424 227 L N 0.959 122.224 121.223 0.070 0.000 2.093 227 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 227 L C 1.985 178.950 176.870 0.158 0.000 1.085 227 L CA 1.330 56.240 54.840 0.116 0.000 0.755 227 L CB -0.893 41.241 42.059 0.125 0.000 0.904 227 L HN 0.126 nan 8.230 nan 0.000 0.435 228 A N -0.528 122.376 122.820 0.140 0.000 1.902 228 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 228 A C 2.342 180.133 177.584 0.345 0.000 1.181 228 A CA 1.938 54.110 52.037 0.224 0.000 0.623 228 A CB -0.593 18.430 19.000 0.037 0.000 0.818 228 A HN 0.421 nan 8.150 nan 0.000 0.443 229 K N 0.438 120.963 120.400 0.208 0.000 2.057 229 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 229 K C 2.137 178.812 176.600 0.125 0.000 1.049 229 K CA 2.046 58.430 56.287 0.161 0.000 0.931 229 K CB -0.589 31.969 32.500 0.097 0.000 0.714 229 K HN 0.347 nan 8.250 nan 0.000 0.440 230 S N 0.633 116.407 115.700 0.125 0.000 2.368 230 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 230 S C 1.812 176.496 174.600 0.140 0.000 1.030 230 S CA 1.427 59.697 58.200 0.116 0.000 0.999 230 S CB -0.328 62.948 63.200 0.126 0.000 0.844 230 S HN 0.261 nan 8.310 nan 0.000 0.459 231 L N 1.090 122.426 121.223 0.189 0.000 2.093 231 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 231 L C 1.644 178.525 176.870 0.018 0.000 1.085 231 L CA 0.779 55.724 54.840 0.174 0.000 0.755 231 L CB -0.439 41.792 42.059 0.287 0.000 0.904 231 L HN 0.397 nan 8.230 nan 0.000 0.435 235 A N 1.051 123.814 122.820 -0.096 0.000 1.933 235 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 235 A C 1.927 179.450 177.584 -0.101 0.000 1.175 235 A CA 2.082 54.036 52.037 -0.139 0.000 0.628 235 A CB -0.385 18.486 19.000 -0.214 0.000 0.814 235 A HN 0.532 nan 8.150 nan 0.000 0.444 236 E N -0.376 119.769 120.200 -0.091 0.000 2.051 236 E HA -0.076 4.273 4.350 -0.000 0.000 0.189 236 E C 1.010 177.591 176.600 -0.032 0.000 0.979 236 E CA 0.983 57.343 56.400 -0.066 0.000 0.803 236 E CB -0.103 29.555 29.700 -0.069 0.000 0.761 236 E HN 0.546 nan 8.360 nan 0.000 0.451 237 N N -0.087 118.606 118.700 -0.012 0.000 2.254 237 N HA 0.100 4.840 4.740 -0.000 0.000 0.190 237 N C 0.633 176.162 175.510 0.032 0.000 1.107 237 N CA 0.848 53.905 53.050 0.012 0.000 0.869 237 N CB 1.446 39.947 38.487 0.022 0.000 0.983 237 N HN 0.157 nan 8.380 nan 0.000 0.487 238 G N 1.758 110.577 108.800 0.032 0.000 2.728 238 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.294 238 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.294 238 G C -1.992 172.976 174.900 0.114 0.000 1.342 238 G CA -0.232 44.903 45.100 0.058 0.000 0.866 238 G HN 0.021 nan 8.290 nan 0.000 0.534 239 P HA -0.031 nan 4.420 nan 0.000 0.221 239 P C 0.889 178.387 177.300 0.329 0.000 1.145 239 P CA 1.713 64.966 63.100 0.256 0.000 0.795 239 P CB -0.031 31.822 31.700 0.255 0.000 0.775 240 D N 0.191 120.728 120.400 0.229 0.000 2.263 240 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 240 D C 1.940 178.345 176.300 0.175 0.000 0.971 240 D CA 0.969 55.098 54.000 0.216 0.000 0.867 240 D CB -0.394 40.485 40.800 0.132 0.000 0.929 240 D HN 0.269 nan 8.370 nan 0.000 0.492 241 E N -0.072 120.214 120.200 0.144 0.000 2.077 241 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 241 E C 1.799 178.436 176.600 0.061 0.000 0.989 241 E CA 0.879 57.332 56.400 0.089 0.000 0.800 241 E CB -0.535 29.215 29.700 0.083 0.000 0.746 241 E HN 0.343 nan 8.360 nan 0.000 0.452 242 F N -0.867 119.042 119.950 -0.068 0.000 2.163 242 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 242 F C 1.315 176.874 175.800 -0.401 0.000 1.094 242 F CA 1.231 59.065 58.000 -0.276 0.000 1.290 242 F CB -0.026 38.703 39.000 -0.451 0.000 1.017 242 F HN 0.063 nan 8.300 nan 0.000 0.483 243 Y N -0.393 120.060 120.300 0.255 0.000 2.510 243 Y HA 0.167 4.717 4.550 -0.000 0.000 0.273 243 Y C 1.610 177.554 175.900 0.074 0.000 1.119 243 Y CA 0.549 58.755 58.100 0.177 0.000 1.286 243 Y CB 0.037 38.635 38.460 0.231 0.000 1.061 243 Y HN -0.037 nan 8.280 nan 0.000 0.542 244 K N -1.622 118.869 120.400 0.152 0.000 2.567 244 K HA 0.254 4.574 4.320 -0.000 0.000 0.218 244 K C 1.167 177.787 176.600 0.035 0.000 1.440 244 K CA 0.338 56.680 56.287 0.092 0.000 0.995 244 K CB 0.927 33.492 32.500 0.108 0.000 1.186 244 K HN 0.154 nan 8.250 nan 0.000 0.593 245 G N 0.379 109.188 108.800 0.015 0.000 2.630 245 G HA2 0.029 3.989 3.960 -0.000 0.000 0.223 245 G HA3 0.029 3.989 3.960 -0.000 0.000 0.223 245 G C 0.836 175.712 174.900 -0.041 0.000 1.434 245 G CA -0.071 45.026 45.100 -0.005 0.000 1.057 245 G HN -0.110 nan 8.290 nan 0.000 0.570 246 T N 0.398 114.930 114.554 -0.037 0.000 2.720 246 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 246 T C 2.422 177.067 174.700 -0.091 0.000 1.037 246 T CA 1.350 63.422 62.100 -0.048 0.000 1.144 246 T CB -0.304 68.547 68.868 -0.028 0.000 0.864 246 T HN 0.309 nan 8.240 nan 0.000 0.444 247 I N 1.224 121.717 120.570 -0.128 0.000 2.226 247 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 247 I C 2.919 178.831 176.117 -0.341 0.000 1.100 247 I CA 1.174 62.332 61.300 -0.237 0.000 1.374 247 I CB -0.520 37.291 38.000 -0.315 0.000 1.057 247 I HN 0.198 nan 8.210 nan 0.000 0.413 248 A N 0.385 123.013 122.820 -0.320 0.000 1.908 248 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 248 A C 2.214 179.699 177.584 -0.165 0.000 1.181 248 A CA 2.119 53.986 52.037 -0.282 0.000 0.627 248 A CB -0.545 18.364 19.000 -0.151 0.000 0.818 248 A HN 0.409 nan 8.150 nan 0.000 0.445 249 E N 0.066 120.199 120.200 -0.112 0.000 2.106 249 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 249 E C 2.127 178.682 176.600 -0.075 0.000 0.984 249 E CA 1.610 57.968 56.400 -0.071 0.000 0.806 249 E CB -0.309 29.363 29.700 -0.047 0.000 0.750 249 E HN 0.729 nan 8.360 nan 0.000 0.458 250 Q N -0.341 119.402 119.800 -0.095 0.000 2.119 250 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 250 Q C 2.239 178.189 176.000 -0.082 0.000 0.972 250 Q CA 1.364 57.120 55.803 -0.078 0.000 0.847 250 Q CB -0.060 28.630 28.738 -0.079 0.000 0.903 250 Q HN 0.395 nan 8.270 nan 0.000 0.433 251 I N 0.418 120.909 120.570 -0.131 0.000 2.233 251 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 251 I C 2.418 178.499 176.117 -0.059 0.000 1.093 251 I CA 0.864 62.095 61.300 -0.114 0.000 1.380 251 I CB -0.382 37.498 38.000 -0.200 0.000 1.067 251 I HN 0.142 nan 8.210 nan 0.000 0.413 252 A N 0.067 122.850 122.820 -0.062 0.000 1.940 252 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 252 A C 2.309 179.880 177.584 -0.023 0.000 1.176 252 A CA 1.954 53.972 52.037 -0.030 0.000 0.631 252 A CB -0.726 18.258 19.000 -0.027 0.000 0.814 252 A HN 0.532 nan 8.150 nan 0.000 0.446 253 Q N -0.126 119.656 119.800 -0.029 0.000 2.046 253 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 253 Q C 1.198 177.185 176.000 -0.021 0.000 0.975 253 Q CA 1.254 57.042 55.803 -0.024 0.000 0.836 253 Q CB -0.129 28.594 28.738 -0.025 0.000 0.896 253 Q HN 0.670 nan 8.270 nan 0.000 0.428 257 K N 0.353 120.705 120.400 -0.079 0.000 2.280 257 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 257 K C 0.450 176.962 176.600 -0.145 0.000 1.047 257 K CA 1.479 57.713 56.287 -0.088 0.000 0.942 257 K CB 0.154 32.614 32.500 -0.067 0.000 0.739 257 K HN 0.195 nan 8.250 nan 0.000 0.457 258 N N -0.477 118.071 118.700 -0.254 0.000 2.235 258 N HA 0.074 4.814 4.740 -0.000 0.000 0.231 258 N C -0.022 175.322 175.510 -0.277 0.000 1.177 258 N CA 0.682 53.493 53.050 -0.399 0.000 0.874 258 N CB 1.574 39.420 38.487 -1.068 0.000 1.097 258 N HN 0.350 nan 8.380 nan 0.000 0.518 259 G N 0.572 109.286 108.800 -0.143 0.000 2.143 259 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.248 259 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.248 259 G C 0.495 175.381 174.900 -0.023 0.000 0.991 259 G CA 0.139 45.200 45.100 -0.065 0.000 0.689 259 G HN 0.519 nan 8.290 nan 0.000 0.522 260 G N -1.363 107.424 108.800 -0.020 0.000 2.580 260 G HA2 0.607 4.566 3.960 -0.000 0.000 0.278 260 G HA3 0.607 4.566 3.960 -0.000 0.000 0.278 260 G C 1.004 175.921 174.900 0.029 0.000 1.212 260 G CA -0.375 44.761 45.100 0.060 0.000 0.939 260 G HN 0.526 nan 8.290 nan 0.000 0.513 261 L N -0.287 120.960 121.223 0.039 0.000 2.575 261 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 261 L C 0.774 177.661 176.870 0.030 0.000 1.075 261 L CA -0.093 54.760 54.840 0.022 0.000 0.867 261 L CB -0.016 42.049 42.059 0.009 0.000 1.097 261 L HN 0.311 nan 8.230 nan 0.000 0.485 262 I N 1.778 122.373 120.570 0.041 0.000 2.662 262 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 262 I C 0.812 176.947 176.117 0.031 0.000 1.161 262 I CA 0.417 61.743 61.300 0.044 0.000 1.415 262 I CB 0.461 38.487 38.000 0.044 0.000 1.385 262 I HN 0.215 nan 8.210 nan 0.000 0.552 263 T N 2.853 117.429 114.554 0.037 0.000 2.927 263 T HA 0.377 4.727 4.350 -0.000 0.000 0.286 263 T C 0.957 175.679 174.700 0.037 0.000 1.040 263 T CA -1.010 61.106 62.100 0.028 0.000 1.010 263 T CB 1.949 70.834 68.868 0.028 0.000 1.177 263 T HN 0.356 nan 8.240 nan 0.000 0.546 264 K N 0.389 120.805 120.400 0.026 0.000 2.147 264 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 264 K C 2.009 178.647 176.600 0.064 0.000 1.049 264 K CA 1.482 57.790 56.287 0.035 0.000 0.936 264 K CB -0.356 32.157 32.500 0.022 0.000 0.722 264 K HN 0.855 nan 8.250 nan 0.000 0.446 265 E N 0.974 121.208 120.200 0.057 0.000 2.110 265 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 265 E C 1.320 177.974 176.600 0.090 0.000 0.988 265 E CA 1.194 57.633 56.400 0.065 0.000 0.804 265 E CB 0.193 29.922 29.700 0.049 0.000 0.745 265 E HN 0.184 nan 8.360 nan 0.000 0.458 266 D N 0.358 120.816 120.400 0.097 0.000 2.097 266 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 266 D C 2.143 178.563 176.300 0.201 0.000 0.989 266 D CA 0.887 54.966 54.000 0.132 0.000 0.827 266 D CB -0.157 40.714 40.800 0.119 0.000 0.966 266 D HN 0.258 nan 8.370 nan 0.000 0.456 267 L N 0.878 122.223 121.223 0.203 0.000 2.046 267 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 267 L C 2.549 179.635 176.870 0.361 0.000 1.077 267 L CA 1.194 56.233 54.840 0.331 0.000 0.747 267 L CB -0.364 41.823 42.059 0.213 0.000 0.896 267 L HN -0.039 nan 8.230 nan 0.000 0.432 268 A N -0.375 122.576 122.820 0.218 0.000 2.015 268 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 268 A C 2.324 179.977 177.584 0.116 0.000 1.163 268 A CA 1.482 53.618 52.037 0.165 0.000 0.646 268 A CB -0.496 18.570 19.000 0.109 0.000 0.806 268 A HN 0.391 nan 8.150 nan 0.000 0.448 269 A N -2.126 120.766 122.820 0.120 0.000 2.238 269 A HA 0.307 4.627 4.320 -0.000 0.000 0.210 269 A C 0.712 178.319 177.584 0.039 0.000 1.179 269 A CA -0.292 51.786 52.037 0.068 0.000 0.827 269 A CB -0.419 18.622 19.000 0.070 0.000 0.856 269 A HN 0.499 nan 8.150 nan 0.000 0.488 270 Y N 2.100 122.405 120.300 0.008 0.000 2.497 270 Y HA 0.319 4.869 4.550 -0.000 0.000 0.334 270 Y C 0.402 176.212 175.900 -0.150 0.000 1.199 270 Y CA 0.442 58.516 58.100 -0.043 0.000 1.425 270 Y CB 0.489 38.941 38.460 -0.013 0.000 1.291 270 Y HN 0.352 nan 8.280 nan 0.000 0.562 271 K N 4.339 124.096 120.400 -1.072 0.000 2.525 271 K HA 0.827 5.147 4.320 -0.000 0.000 0.254 271 K C -1.758 174.449 176.600 -0.655 0.000 0.934 271 K CA -0.966 54.958 56.287 -0.606 0.000 0.802 271 K CB 1.515 33.828 32.500 -0.313 0.000 1.295 271 K HN 0.634 nan 8.250 nan 0.000 0.433 272 A N 2.300 125.001 122.820 -0.198 0.000 2.340 272 A HA 0.553 4.873 4.320 -0.000 0.000 0.268 272 A C -0.435 177.140 177.584 -0.015 0.000 1.100 272 A CA -0.626 51.426 52.037 0.025 0.000 0.803 272 A CB 0.706 19.793 19.000 0.145 0.000 1.043 272 A HN 0.467 nan 8.150 nan 0.000 0.488 273 V N 2.128 122.068 119.914 0.045 0.000 2.487 273 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 273 V C 0.018 176.160 176.094 0.080 0.000 1.028 273 V CA -0.591 61.729 62.300 0.033 0.000 0.860 273 V CB 1.414 33.242 31.823 0.008 0.000 0.991 273 V HN 1.035 nan 8.190 nan 0.000 0.427 274 E N 5.074 125.315 120.200 0.068 0.000 2.259 274 E HA 0.473 4.823 4.350 -0.000 0.000 0.281 274 E C -0.313 176.314 176.600 0.045 0.000 1.037 274 E CA -0.339 56.112 56.400 0.085 0.000 0.854 274 E CB 0.728 30.487 29.700 0.098 0.000 1.051 274 E HN 0.595 nan 8.360 nan 0.000 0.409 275 R N 2.308 122.827 120.500 0.033 0.000 2.912 275 R HA 0.393 4.733 4.340 -0.000 0.000 0.262 275 R C -0.812 175.462 176.300 -0.044 0.000 1.057 275 R CA -0.978 55.110 56.100 -0.020 0.000 0.981 275 R CB 1.904 32.180 30.300 -0.039 0.000 1.201 275 R HN 0.421 nan 8.270 nan 0.000 0.484 276 T N 3.614 118.111 114.554 -0.094 0.000 2.761 276 T HA 0.220 4.569 4.350 -0.000 0.000 0.296 276 T C -2.264 172.354 174.700 -0.137 0.000 0.934 276 T CA -1.192 60.847 62.100 -0.102 0.000 1.091 276 T CB 0.971 69.761 68.868 -0.128 0.000 0.896 276 T HN 0.230 nan 8.240 nan 0.000 0.515 277 P HA 0.155 nan 4.420 nan 0.000 0.269 277 P C -0.195 177.067 177.300 -0.064 0.000 1.215 277 P CA -0.573 62.505 63.100 -0.035 0.000 0.780 277 P CB 0.412 32.162 31.700 0.084 0.000 0.898 278 I N 1.341 121.856 120.570 -0.093 0.000 2.474 278 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 278 I C 0.627 176.708 176.117 -0.059 0.000 1.048 278 I CA 0.355 61.589 61.300 -0.110 0.000 1.383 278 I CB 0.230 38.161 38.000 -0.115 0.000 1.412 278 I HN 0.387 nan 8.210 nan 0.000 0.531 279 S N 4.090 119.736 115.700 -0.090 0.000 2.614 279 S HA 0.867 5.337 4.470 -0.000 0.000 0.288 279 S C -0.434 174.062 174.600 -0.173 0.000 1.137 279 S CA -0.700 57.336 58.200 -0.274 0.000 0.992 279 S CB 1.956 64.915 63.200 -0.402 0.000 1.026 279 S HN 0.876 nan 8.310 nan 0.000 0.486 280 G N 0.577 109.264 108.800 -0.188 0.000 2.605 280 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 280 G HA3 0.617 4.577 3.960 -0.000 0.000 0.296 280 G C -1.970 172.899 174.900 -0.052 0.000 1.304 280 G CA -0.728 44.328 45.100 -0.072 0.000 0.941 280 G HN 0.716 nan 8.290 nan 0.000 0.475 281 D N -1.136 119.276 120.400 0.019 0.000 2.308 281 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 281 D C -1.632 174.768 176.300 0.166 0.000 1.059 281 D CA -0.384 53.654 54.000 0.063 0.000 0.830 281 D CB 1.364 42.182 40.800 0.030 0.000 1.161 281 D HN 0.244 nan 8.370 nan 0.000 0.494 282 Y N 4.132 124.468 120.300 0.060 0.000 2.349 282 Y HA 0.309 4.859 4.550 -0.000 0.000 0.324 282 Y C -0.216 175.776 175.900 0.154 0.000 1.005 282 Y CA -0.864 57.283 58.100 0.079 0.000 1.240 282 Y CB 0.647 39.140 38.460 0.055 0.000 1.117 282 Y HN 0.558 nan 8.280 nan 0.000 0.463 283 R N 4.116 124.468 120.500 -0.247 0.000 3.405 283 R HA -0.246 4.094 4.340 -0.000 0.000 0.258 283 R C 1.020 177.334 176.300 0.022 0.000 1.030 283 R CA 1.136 57.132 56.100 -0.173 0.000 0.691 283 R CB -1.828 28.282 30.300 -0.317 0.000 1.093 283 R HN 1.374 nan 8.270 nan 0.000 0.448 284 G N -1.951 106.849 108.800 0.001 0.000 2.195 284 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 284 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 284 G C -0.123 174.689 174.900 -0.147 0.000 0.984 284 G CA 0.338 45.387 45.100 -0.085 0.000 0.633 284 G HN 0.404 nan 8.290 nan 0.000 0.525 285 Y N 0.547 120.863 120.300 0.027 0.000 2.361 285 Y HA 0.648 5.198 4.550 -0.000 0.000 0.332 285 Y C 0.550 176.474 175.900 0.041 0.000 1.101 285 Y CA -0.761 57.372 58.100 0.056 0.000 1.137 285 Y CB 1.530 40.051 38.460 0.101 0.000 1.207 285 Y HN 0.114 nan 8.280 nan 0.000 0.463 286 Q N 1.825 121.719 119.800 0.155 0.000 2.303 286 Q HA 0.504 4.844 4.340 -0.000 0.000 0.257 286 Q C -1.175 174.807 176.000 -0.029 0.000 0.941 286 Q CA -0.511 55.288 55.803 -0.006 0.000 0.931 286 Q CB 1.596 30.304 28.738 -0.051 0.000 1.215 286 Q HN 0.407 nan 8.270 nan 0.000 0.437 287 V N 4.057 123.891 119.914 -0.133 0.000 2.347 287 V HA 0.351 4.471 4.120 -0.000 0.000 0.280 287 V C -1.042 174.917 176.094 -0.225 0.000 1.021 287 V CA -0.718 61.530 62.300 -0.085 0.000 0.847 287 V CB 0.223 32.021 31.823 -0.042 0.000 0.990 287 V HN 0.658 nan 8.190 nan 0.000 0.444 288 Y N 2.881 123.185 120.300 0.007 0.000 2.335 288 Y HA 0.690 5.240 4.550 -0.000 0.000 0.338 288 Y C 0.559 176.435 175.900 -0.039 0.000 0.977 288 Y CA 0.081 58.170 58.100 -0.018 0.000 1.114 288 Y CB 2.175 40.625 38.460 -0.017 0.000 1.182 288 Y HN 0.639 nan 8.280 nan 0.000 0.463 292 P HA 0.083 nan 4.420 nan 0.000 0.266 292 P C -1.669 175.594 177.300 -0.062 0.000 1.193 292 P CA -0.524 62.513 63.100 -0.104 0.000 0.770 292 P CB -0.148 31.527 31.700 -0.042 0.000 0.836 293 P HA -0.082 nan 4.420 nan 0.000 0.242 293 P C 0.175 177.495 177.300 0.033 0.000 1.198 293 P CA 0.922 64.078 63.100 0.093 0.000 0.756 293 P CB 0.303 32.131 31.700 0.212 0.000 0.911 294 S N 0.070 115.643 115.700 -0.213 0.000 2.617 294 S HA 0.350 4.820 4.470 -0.000 0.000 0.283 294 S C 1.280 175.774 174.600 -0.177 0.000 1.189 294 S CA -0.254 57.770 58.200 -0.293 0.000 1.036 294 S CB 0.940 63.698 63.200 -0.737 0.000 1.014 294 S HN 0.112 nan 8.310 nan 0.000 0.522 295 S N 2.771 118.415 115.700 -0.094 0.000 2.511 295 S HA 0.207 4.677 4.470 -0.000 0.000 0.214 295 S C 1.806 176.341 174.600 -0.108 0.000 0.997 295 S CA 0.302 58.457 58.200 -0.075 0.000 0.908 295 S CB -0.376 62.890 63.200 0.110 0.000 0.803 295 S HN 0.836 nan 8.310 nan 0.000 0.504 296 G N 2.405 111.141 108.800 -0.106 0.000 2.545 296 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.217 296 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.217 296 G C 1.438 176.271 174.900 -0.113 0.000 1.218 296 G CA 0.800 45.846 45.100 -0.088 0.000 0.787 296 G HN 0.623 nan 8.290 nan 0.000 0.571 297 G N 0.893 109.600 108.800 -0.156 0.000 2.491 297 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 297 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 297 G C 1.828 176.649 174.900 -0.130 0.000 1.180 297 G CA 0.969 45.989 45.100 -0.134 0.000 0.774 297 G HN 0.448 nan 8.290 nan 0.000 0.562 298 I N 0.061 120.515 120.570 -0.193 0.000 2.163 298 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 298 I C 2.598 178.589 176.117 -0.211 0.000 1.085 298 I CA 1.225 62.396 61.300 -0.215 0.000 1.347 298 I CB -0.291 37.511 38.000 -0.330 0.000 1.044 298 I HN 0.192 nan 8.210 nan 0.000 0.408 299 H N 0.133 119.166 119.070 -0.060 0.000 2.462 299 H HA 0.031 4.587 4.556 -0.000 0.000 0.292 299 H C 2.364 177.636 175.328 -0.094 0.000 1.049 299 H CA 1.102 57.093 56.048 -0.094 0.000 1.334 299 H CB -0.101 29.542 29.762 -0.198 0.000 1.404 299 H HN 0.368 nan 8.280 nan 0.000 0.544 300 I N -0.033 120.536 120.570 -0.000 0.000 2.202 300 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 300 I C 2.365 178.449 176.117 -0.055 0.000 1.091 300 I CA 0.685 61.962 61.300 -0.039 0.000 1.368 300 I CB -0.102 37.865 38.000 -0.056 0.000 1.058 300 I HN 0.002 nan 8.210 nan 0.000 0.410 301 V N 0.602 120.489 119.914 -0.045 0.000 2.358 301 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 301 V C 2.460 178.552 176.094 -0.003 0.000 1.047 301 V CA 2.026 64.306 62.300 -0.033 0.000 1.035 301 V CB -0.668 31.142 31.823 -0.021 0.000 0.658 301 V HN 0.530 nan 8.190 nan 0.000 0.452 302 Q N -0.078 119.734 119.800 0.020 0.000 2.050 302 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 302 Q C 2.233 178.245 176.000 0.021 0.000 0.980 302 Q CA 2.188 58.018 55.803 0.046 0.000 0.840 302 Q CB -0.198 28.612 28.738 0.120 0.000 0.898 302 Q HN 0.631 nan 8.270 nan 0.000 0.424 303 I N 0.631 121.210 120.570 0.014 0.000 2.226 303 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 303 I C 2.280 178.385 176.117 -0.021 0.000 1.100 303 I CA 0.837 62.136 61.300 -0.003 0.000 1.374 303 I CB -0.199 37.792 38.000 -0.015 0.000 1.057 303 I HN 0.284 nan 8.210 nan 0.000 0.413 304 L N 0.446 121.620 121.223 -0.081 0.000 2.046 304 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 304 L C 2.296 179.228 176.870 0.103 0.000 1.077 304 L CA 1.191 55.929 54.840 -0.169 0.000 0.747 304 L CB -0.723 41.113 42.059 -0.371 0.000 0.896 304 L HN 0.320 nan 8.230 nan 0.000 0.432 305 N N 0.325 119.077 118.700 0.086 0.000 2.149 305 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 305 N C 1.842 177.414 175.510 0.103 0.000 1.019 305 N CA 1.379 54.492 53.050 0.105 0.000 0.857 305 N CB -0.224 38.287 38.487 0.039 0.000 0.997 305 N HN 0.334 nan 8.380 nan 0.000 0.426 306 I N 0.765 121.382 120.570 0.077 0.000 2.163 306 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 306 I C 1.981 178.266 176.117 0.280 0.000 1.081 306 I CA 0.819 62.185 61.300 0.111 0.000 1.353 306 I CB -0.288 37.746 38.000 0.056 0.000 1.054 306 I HN 0.048 nan 8.210 nan 0.000 0.407 307 L N 0.398 121.774 121.223 0.256 0.000 2.131 307 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 307 L C 2.488 179.641 176.870 0.472 0.000 1.092 307 L CA 1.252 56.307 54.840 0.360 0.000 0.759 307 L CB -0.682 41.510 42.059 0.221 0.000 0.903 307 L HN 0.344 nan 8.230 nan 0.000 0.435 308 E N 0.575 121.024 120.200 0.415 0.000 2.267 308 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 308 E C 1.512 178.175 176.600 0.106 0.000 0.998 308 E CA 0.814 57.351 56.400 0.229 0.000 0.830 308 E CB 0.111 29.902 29.700 0.153 0.000 0.751 308 E HN 0.504 nan 8.360 nan 0.000 0.491 309 N N -0.318 118.446 118.700 0.106 0.000 2.521 309 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 309 N C -0.662 174.628 175.510 -0.366 0.000 1.146 309 N CA 0.600 53.553 53.050 -0.161 0.000 0.893 309 N CB 0.242 38.551 38.487 -0.296 0.000 0.975 309 N HN 0.029 nan 8.380 nan 0.000 0.451 310 F N -0.148 119.845 119.950 0.073 0.000 2.579 310 F HA 0.312 4.839 4.527 0.000 0.000 0.324 310 F C 0.711 176.537 175.800 0.043 0.000 1.058 310 F CA -1.284 56.783 58.000 0.112 0.000 0.944 310 F CB 1.088 40.225 39.000 0.228 0.000 1.245 310 F HN -0.269 nan 8.300 nan 0.000 0.477 314 K N 0.392 120.710 120.400 -0.137 0.000 2.097 314 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 314 K C 1.802 178.353 176.600 -0.081 0.000 1.050 314 K CA 1.575 57.767 56.287 -0.158 0.000 0.938 314 K CB -0.179 32.155 32.500 -0.276 0.000 0.718 314 K HN 0.285 nan 8.250 nan 0.000 0.442 315 Y N 0.797 121.126 120.300 0.048 0.000 2.163 315 Y HA -0.126 4.423 4.550 -0.000 0.000 0.288 315 Y C 1.427 177.347 175.900 0.032 0.000 1.136 315 Y CA 0.439 58.559 58.100 0.032 0.000 1.147 315 Y CB -0.119 38.353 38.460 0.020 0.000 0.987 315 Y HN 0.252 nan 8.280 nan 0.000 0.509 316 G N 0.221 109.138 108.800 0.194 0.000 2.712 316 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 316 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 316 G C -0.763 174.231 174.900 0.157 0.000 1.321 316 G CA -0.607 44.589 45.100 0.161 0.000 0.813 316 G HN 0.250 nan 8.290 nan 0.000 0.599 317 F N 1.852 121.835 119.950 0.056 0.000 2.563 317 F HA 0.410 4.937 4.527 -0.000 0.000 0.363 317 F C 1.669 177.488 175.800 0.031 0.000 1.123 317 F CA 1.857 59.879 58.000 0.038 0.000 1.307 317 F CB 0.798 39.814 39.000 0.027 0.000 1.115 317 F HN 2.239 nan 8.300 nan 0.000 0.592 318 G N 3.154 111.431 108.800 -0.872 0.000 2.166 318 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 318 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 318 G C 0.063 174.852 174.900 -0.186 0.000 0.986 318 G CA 0.415 45.224 45.100 -0.486 0.000 0.683 318 G HN 1.200 nan 8.290 nan 0.000 0.527 319 S N -0.808 114.807 115.700 -0.142 0.000 2.616 319 S HA 0.782 5.252 4.470 -0.000 0.000 0.277 319 S C 1.574 176.103 174.600 -0.119 0.000 1.234 319 S CA 0.390 58.548 58.200 -0.070 0.000 1.028 319 S CB 2.012 65.215 63.200 0.004 0.000 0.988 319 S HN 1.574 nan 8.310 nan 0.000 0.522 320 A N 1.589 124.349 122.820 -0.100 0.000 1.933 320 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 320 A C 1.722 179.202 177.584 -0.172 0.000 1.175 320 A CA 1.613 53.578 52.037 -0.120 0.000 0.628 320 A CB -0.879 18.068 19.000 -0.089 0.000 0.814 320 A HN 0.874 nan 8.150 nan 0.000 0.444 321 D N 0.378 120.649 120.400 -0.216 0.000 2.097 321 D HA 0.088 4.728 4.640 -0.000 0.000 0.197 321 D C 1.491 177.523 176.300 -0.447 0.000 0.984 321 D CA 1.184 54.944 54.000 -0.400 0.000 0.826 321 D CB -0.662 39.756 40.800 -0.637 0.000 0.973 321 D HN 0.457 nan 8.370 nan 0.000 0.460 328 E N 0.953 121.120 120.200 -0.055 0.000 2.072 328 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 328 E C 2.220 178.883 176.600 0.105 0.000 0.985 328 E CA 1.390 57.786 56.400 -0.006 0.000 0.801 328 E CB -0.422 29.294 29.700 0.027 0.000 0.750 328 E HN 0.675 nan 8.360 nan 0.000 0.452 329 A N 1.430 124.304 122.820 0.089 0.000 1.933 329 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 329 A C 2.041 179.711 177.584 0.144 0.000 1.175 329 A CA 1.577 53.706 52.037 0.152 0.000 0.628 329 A CB -0.470 18.552 19.000 0.037 0.000 0.814 329 A HN 0.204 nan 8.150 nan 0.000 0.444 330 E N -0.142 120.108 120.200 0.083 0.000 2.110 330 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 330 E C 2.013 178.714 176.600 0.168 0.000 0.988 330 E CA 1.350 57.831 56.400 0.135 0.000 0.804 330 E CB -0.119 29.668 29.700 0.145 0.000 0.745 330 E HN 0.603 nan 8.360 nan 0.000 0.458 331 K N -0.016 120.396 120.400 0.019 0.000 2.032 331 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 331 K C 1.979 178.505 176.600 -0.122 0.000 1.048 331 K CA 1.545 57.767 56.287 -0.108 0.000 0.927 331 K CB -0.254 32.057 32.500 -0.315 0.000 0.712 331 K HN 0.179 nan 8.250 nan 0.000 0.441 332 Y N 0.599 120.918 120.300 0.033 0.000 2.224 332 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 332 Y C 2.468 178.382 175.900 0.024 0.000 1.146 332 Y CA 1.137 59.255 58.100 0.031 0.000 1.182 332 Y CB -0.544 37.913 38.460 -0.004 0.000 0.983 332 Y HN 0.103 nan 8.280 nan 0.000 0.524 333 A N -0.828 122.056 122.820 0.106 0.000 1.898 333 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 333 A C 1.834 179.175 177.584 -0.405 0.000 1.181 333 A CA 1.471 53.440 52.037 -0.113 0.000 0.620 333 A CB -1.194 17.690 19.000 -0.194 0.000 0.819 333 A HN 0.511 nan 8.150 nan 0.000 0.442 334 Y N -0.105 120.063 120.300 -0.221 0.000 2.352 334 Y HA -0.012 4.538 4.550 -0.000 0.000 0.292 334 Y C 2.814 178.639 175.900 -0.125 0.000 1.136 334 Y CA 0.719 58.688 58.100 -0.218 0.000 1.227 334 Y CB -0.319 38.053 38.460 -0.147 0.000 0.991 334 Y HN 0.345 nan 8.280 nan 0.000 0.545 335 A N 0.058 122.915 122.820 0.061 0.000 1.873 335 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 335 A C 1.896 179.518 177.584 0.064 0.000 1.186 335 A CA 1.979 54.048 52.037 0.053 0.000 0.616 335 A CB -0.642 18.394 19.000 0.060 0.000 0.823 335 A HN 0.308 nan 8.150 nan 0.000 0.442 336 D N -0.747 119.733 120.400 0.132 0.000 2.144 336 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 336 D C 2.042 178.475 176.300 0.221 0.000 0.984 336 D CA 1.238 55.401 54.000 0.272 0.000 0.834 336 D CB -0.369 40.709 40.800 0.463 0.000 0.955 336 D HN 0.522 nan 8.370 nan 0.000 0.465 337 R N 0.909 121.456 120.500 0.079 0.000 2.091 337 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 337 R C 2.120 178.482 176.300 0.103 0.000 1.136 337 R CA 1.850 58.045 56.100 0.158 0.000 0.959 337 R CB -0.127 30.104 30.300 -0.115 0.000 0.856 337 R HN 0.206 nan 8.270 nan 0.000 0.437 338 S N -0.755 114.967 115.700 0.038 0.000 2.474 338 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 338 S C 1.632 176.202 174.600 -0.050 0.000 0.997 338 S CA 1.336 59.542 58.200 0.010 0.000 0.949 338 S CB 0.185 63.387 63.200 0.003 0.000 0.766 338 S HN 0.508 nan 8.310 nan 0.000 0.517 339 E N -0.036 120.078 120.200 -0.143 0.000 2.306 339 E HA 0.198 4.548 4.350 -0.000 0.000 0.201 339 E C 0.929 177.324 176.600 -0.343 0.000 0.874 339 E CA 0.310 56.505 56.400 -0.342 0.000 0.972 339 E CB -0.195 29.106 29.700 -0.665 0.000 0.957 339 E HN 0.580 nan 8.360 nan 0.000 0.492 340 Y N 0.028 120.385 120.300 0.096 0.000 2.478 340 Y HA 0.342 4.892 4.550 -0.000 0.000 0.261 340 Y C 0.314 176.270 175.900 0.092 0.000 1.127 340 Y CA -0.245 57.908 58.100 0.088 0.000 1.288 340 Y CB 0.544 39.055 38.460 0.086 0.000 1.084 340 Y HN -0.007 nan 8.280 nan 0.000 0.530 341 L N 0.594 121.948 121.223 0.220 0.000 2.292 341 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 341 L C 0.515 177.460 176.870 0.125 0.000 1.065 341 L CA 0.217 55.155 54.840 0.164 0.000 0.806 341 L CB 0.699 42.860 42.059 0.169 0.000 1.175 341 L HN 0.314 nan 8.230 nan 0.000 0.431 342 G N 2.208 111.078 108.800 0.117 0.000 2.430 342 G HA2 0.094 4.054 3.960 -0.000 0.000 0.300 342 G HA3 0.094 4.054 3.960 -0.000 0.000 0.300 342 G C -1.487 173.489 174.900 0.127 0.000 1.330 342 G CA -0.625 44.543 45.100 0.113 0.000 0.813 342 G HN 0.407 nan 8.290 nan 0.000 0.487 343 D N 1.128 121.620 120.400 0.152 0.000 2.451 343 D HA 0.145 4.785 4.640 -0.000 0.000 0.254 343 D C -0.549 175.877 176.300 0.209 0.000 1.204 343 D CA -1.454 52.669 54.000 0.204 0.000 0.896 343 D CB 1.627 42.608 40.800 0.301 0.000 1.136 343 D HN 0.060 nan 8.370 nan 0.000 0.499 344 P HA -0.114 nan 4.420 nan 0.000 0.225 344 P C 0.261 177.595 177.300 0.057 0.000 1.148 344 P CA 0.688 63.844 63.100 0.095 0.000 0.779 344 P CB 0.457 32.184 31.700 0.045 0.000 0.780 345 D N -1.517 118.907 120.400 0.039 0.000 2.355 345 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 345 D C 1.129 177.174 176.300 -0.424 0.000 1.004 345 D CA 0.688 54.582 54.000 -0.177 0.000 0.880 345 D CB -0.257 40.397 40.800 -0.244 0.000 0.911 345 D HN 0.295 nan 8.370 nan 0.000 0.528 346 F N -0.528 119.445 119.950 0.038 0.000 2.778 346 F HA 0.184 4.711 4.527 -0.000 0.000 0.314 346 F C 0.522 176.349 175.800 0.045 0.000 1.073 346 F CA -0.222 57.801 58.000 0.039 0.000 1.218 346 F CB 1.214 40.238 39.000 0.039 0.000 1.037 346 F HN -0.295 nan 8.300 nan 0.000 0.594 347 V N 0.804 120.844 119.914 0.209 0.000 2.841 347 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 347 V C -1.134 175.035 176.094 0.125 0.000 1.090 347 V CA -1.001 61.391 62.300 0.154 0.000 0.930 347 V CB 2.015 33.932 31.823 0.157 0.000 1.014 347 V HN -0.067 nan 8.190 nan 0.000 0.425 348 K N 4.641 125.105 120.400 0.107 0.000 2.310 348 K HA 0.440 4.760 4.320 -0.000 0.000 0.290 348 K C -0.972 175.704 176.600 0.127 0.000 1.077 348 K CA 0.058 56.407 56.287 0.104 0.000 0.922 348 K CB 0.598 33.141 32.500 0.072 0.000 1.057 348 K HN 0.498 nan 8.250 nan 0.000 0.479 349 V N 8.430 128.442 119.914 0.164 0.000 2.432 349 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 349 V C -1.731 174.460 176.094 0.162 0.000 1.046 349 V CA -1.444 60.967 62.300 0.184 0.000 0.945 349 V CB 1.260 33.205 31.823 0.203 0.000 0.992 349 V HN 0.813 nan 8.190 nan 0.000 0.471 350 P HA 0.031 nan 4.420 nan 0.000 0.218 350 P C 1.066 178.279 177.300 -0.145 0.000 1.793 350 P CA -0.261 62.749 63.100 -0.150 0.000 0.941 350 P CB -0.144 31.387 31.700 -0.281 0.000 1.919 351 W N 1.586 122.837 121.300 -0.081 0.000 2.374 351 W HA -0.176 4.484 4.660 -0.000 0.000 0.288 351 W C 0.647 177.121 176.519 -0.074 0.000 1.218 351 W CA 0.624 57.921 57.345 -0.081 0.000 1.245 351 W CB -1.532 27.887 29.460 -0.068 0.000 1.126 351 W HN 0.083 nan 8.180 nan 0.000 0.545 352 Q N 1.741 121.010 119.800 -0.884 0.000 2.050 352 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 352 Q C 2.779 178.584 176.000 -0.324 0.000 0.980 352 Q CA 2.897 58.249 55.803 -0.752 0.000 0.840 352 Q CB -1.265 26.912 28.738 -0.934 0.000 0.898 352 Q HN 0.340 nan 8.270 nan 0.000 0.424 353 A N 0.534 123.167 122.820 -0.312 0.000 1.873 353 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 353 A C 2.099 179.557 177.584 -0.210 0.000 1.186 353 A CA 1.175 53.067 52.037 -0.242 0.000 0.616 353 A CB -0.777 18.041 19.000 -0.303 0.000 0.823 353 A HN 0.339 nan 8.150 nan 0.000 0.442 354 L N -0.035 121.094 121.223 -0.158 0.000 2.131 354 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 354 L C 2.401 179.344 176.870 0.122 0.000 1.092 354 L CA 1.686 56.540 54.840 0.023 0.000 0.759 354 L CB -0.551 41.530 42.059 0.037 0.000 0.903 354 L HN 0.645 nan 8.230 nan 0.000 0.435 355 T N -4.380 110.210 114.554 0.059 0.000 3.145 355 T HA 0.043 4.393 4.350 -0.000 0.000 0.255 355 T C 0.714 175.436 174.700 0.036 0.000 1.039 355 T CA -0.451 61.690 62.100 0.068 0.000 0.928 355 T CB -0.432 68.500 68.868 0.106 0.000 1.029 355 T HN 0.116 nan 8.240 nan 0.000 0.554 356 N N 1.883 120.589 118.700 0.011 0.000 2.470 356 N HA 0.111 4.851 4.740 -0.000 0.000 0.268 356 N C 0.790 176.285 175.510 -0.026 0.000 1.136 356 N CA -0.049 52.990 53.050 -0.018 0.000 0.961 356 N CB 1.087 39.546 38.487 -0.047 0.000 1.067 356 N HN 0.300 nan 8.380 nan 0.000 0.468 357 K N 2.656 123.044 120.400 -0.019 0.000 2.211 357 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 357 K C 1.605 178.169 176.600 -0.060 0.000 1.050 357 K CA 1.187 57.457 56.287 -0.028 0.000 0.945 357 K CB 0.069 32.566 32.500 -0.004 0.000 0.732 357 K HN 0.626 nan 8.250 nan 0.000 0.451 358 A N 0.592 123.382 122.820 -0.050 0.000 1.929 358 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 358 A C 1.990 179.442 177.584 -0.220 0.000 1.176 358 A CA 0.979 53.000 52.037 -0.026 0.000 0.628 358 A CB -0.562 18.526 19.000 0.147 0.000 0.816 358 A HN 0.386 nan 8.150 nan 0.000 0.444 359 Y N 0.878 120.733 120.300 -0.743 0.000 2.200 359 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 359 Y C 2.556 178.195 175.900 -0.436 0.000 1.137 359 Y CA 0.910 58.358 58.100 -1.088 0.000 1.163 359 Y CB -0.737 37.077 38.460 -1.075 0.000 0.988 359 Y HN 0.288 nan 8.280 nan 0.000 0.518 360 A N 0.264 122.846 122.820 -0.396 0.000 1.933 360 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 360 A C 2.200 179.632 177.584 -0.254 0.000 1.175 360 A CA 1.981 53.810 52.037 -0.346 0.000 0.628 360 A CB -0.680 18.232 19.000 -0.147 0.000 0.814 360 A HN 0.383 nan 8.150 nan 0.000 0.444 361 K N 1.042 121.336 120.400 -0.177 0.000 2.097 361 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 361 K C 2.173 178.696 176.600 -0.128 0.000 1.049 361 K CA 1.990 58.205 56.287 -0.120 0.000 0.933 361 K CB -0.490 31.965 32.500 -0.074 0.000 0.717 361 K HN 0.554 nan 8.250 nan 0.000 0.442 362 S N -0.306 115.306 115.700 -0.146 0.000 2.423 362 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 362 S C 2.014 176.495 174.600 -0.198 0.000 1.014 362 S CA 1.052 59.197 58.200 -0.092 0.000 0.965 362 S CB -0.477 62.751 63.200 0.046 0.000 0.785 362 S HN 0.332 nan 8.310 nan 0.000 0.495 363 I N 1.900 122.256 120.570 -0.355 0.000 2.277 363 I HA 0.006 4.176 4.170 -0.000 0.000 0.243 363 I C 3.093 179.030 176.117 -0.301 0.000 1.094 363 I CA 0.858 61.856 61.300 -0.503 0.000 1.393 363 I CB -0.713 36.898 38.000 -0.648 0.000 1.078 363 I HN 0.397 nan 8.210 nan 0.000 0.417 364 A N 0.704 123.447 122.820 -0.129 0.000 1.948 364 A HA -0.265 4.054 4.320 -0.000 0.000 0.220 364 A C 1.809 179.432 177.584 0.064 0.000 1.177 364 A CA 2.195 54.287 52.037 0.092 0.000 0.636 364 A CB -0.644 18.392 19.000 0.060 0.000 0.815 364 A HN 0.359 nan 8.150 nan 0.000 0.449 365 D N -0.587 119.787 120.400 -0.043 0.000 2.350 365 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 365 D C 1.883 178.183 176.300 0.001 0.000 0.968 365 D CA 0.929 54.913 54.000 -0.027 0.000 0.894 365 D CB -0.196 40.580 40.800 -0.040 0.000 0.909 365 D HN 0.672 nan 8.370 nan 0.000 0.520 366 Q N -0.347 119.435 119.800 -0.028 0.000 2.408 366 Q HA 0.176 4.515 4.340 -0.000 0.000 0.205 366 Q C 0.463 176.512 176.000 0.081 0.000 0.919 366 Q CA 0.039 55.843 55.803 0.002 0.000 0.932 366 Q CB 0.955 29.647 28.738 -0.077 0.000 1.058 366 Q HN 0.282 nan 8.270 nan 0.000 0.517 367 I N 2.198 122.835 120.570 0.111 0.000 2.452 367 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 367 I C -0.099 176.097 176.117 0.131 0.000 1.079 367 I CA -0.196 61.194 61.300 0.151 0.000 1.387 367 I CB 0.412 38.514 38.000 0.170 0.000 1.404 367 I HN -0.068 nan 8.210 nan 0.000 0.522 368 D N 7.750 128.200 120.400 0.084 0.000 2.373 368 D HA 0.110 4.750 4.640 -0.000 0.000 0.227 368 D C 1.105 177.416 176.300 0.019 0.000 1.091 368 D CA -0.536 53.498 54.000 0.057 0.000 0.840 368 D CB 1.225 42.050 40.800 0.042 0.000 1.060 368 D HN 0.448 nan 8.370 nan 0.000 0.502 369 I N 1.724 122.303 120.570 0.015 0.000 2.700 369 I HA -0.121 4.049 4.170 -0.000 0.000 0.261 369 I C 0.248 176.331 176.117 -0.056 0.000 1.219 369 I CA 1.153 62.422 61.300 -0.053 0.000 1.463 369 I CB -0.882 37.080 38.000 -0.062 0.000 1.092 369 I HN 0.268 nan 8.210 nan 0.000 0.452 370 N N 0.703 119.389 118.700 -0.024 0.000 2.236 370 N HA 0.121 4.861 4.740 -0.000 0.000 0.196 370 N C 0.136 175.633 175.510 -0.021 0.000 1.114 370 N CA -0.050 52.986 53.050 -0.024 0.000 0.859 370 N CB 0.689 39.171 38.487 -0.009 0.000 0.982 370 N HN 0.308 nan 8.380 nan 0.000 0.493 371 K N 1.124 121.515 120.400 -0.016 0.000 2.588 371 K HA 0.464 4.784 4.320 -0.000 0.000 0.250 371 K C -1.580 175.013 176.600 -0.013 0.000 0.972 371 K CA -0.515 55.764 56.287 -0.013 0.000 0.821 371 K CB 1.614 34.113 32.500 -0.002 0.000 1.249 371 K HN -0.080 nan 8.250 nan 0.000 0.442 372 A N 3.629 126.434 122.820 -0.025 0.000 2.407 372 A HA 0.246 4.566 4.320 -0.000 0.000 0.248 372 A C -0.516 177.055 177.584 -0.022 0.000 1.082 372 A CA -0.210 51.809 52.037 -0.031 0.000 0.785 372 A CB 0.467 19.439 19.000 -0.048 0.000 1.020 372 A HN 0.721 nan 8.150 nan 0.000 0.489 373 K N 2.836 123.221 120.400 -0.024 0.000 2.240 373 K HA 0.429 4.749 4.320 -0.000 0.000 0.271 373 K C -2.734 173.831 176.600 -0.058 0.000 1.018 373 K CA -1.867 54.407 56.287 -0.022 0.000 0.874 373 K CB 0.720 33.224 32.500 0.008 0.000 1.098 373 K HN 0.353 nan 8.250 nan 0.000 0.458 374 P HA -0.004 nan 4.420 nan 0.000 0.266 374 P C -0.074 177.181 177.300 -0.074 0.000 1.195 374 P CA 0.082 63.149 63.100 -0.055 0.000 0.768 374 P CB 0.869 32.548 31.700 -0.035 0.000 0.838 375 S N 1.340 116.988 115.700 -0.087 0.000 2.419 375 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 375 S C 1.831 176.390 174.600 -0.068 0.000 1.019 375 S CA 1.707 59.847 58.200 -0.100 0.000 0.982 375 S CB -0.769 62.374 63.200 -0.095 0.000 0.789 375 S HN 0.690 nan 8.310 nan 0.000 0.490 376 S N 1.437 117.108 115.700 -0.048 0.000 2.469 376 S HA -0.057 4.413 4.470 -0.000 0.000 0.238 376 S C 1.173 175.762 174.600 -0.018 0.000 0.998 376 S CA 0.779 58.962 58.200 -0.029 0.000 0.957 376 S CB -0.296 62.890 63.200 -0.023 0.000 0.764 376 S HN 0.589 nan 8.310 nan 0.000 0.514 377 E N 0.135 120.322 120.200 -0.021 0.000 2.476 377 E HA 0.365 4.715 4.350 -0.000 0.000 0.196 377 E C -0.404 176.202 176.600 0.010 0.000 1.029 377 E CA -0.109 56.291 56.400 0.001 0.000 0.896 377 E CB 0.389 30.093 29.700 0.007 0.000 1.012 377 E HN 0.578 nan 8.360 nan 0.000 0.475 378 I N 1.666 122.221 120.570 -0.025 0.000 2.406 378 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 378 I C 0.130 176.253 176.117 0.011 0.000 0.999 378 I CA -0.673 60.612 61.300 -0.026 0.000 1.124 378 I CB 1.197 39.070 38.000 -0.212 0.000 1.289 378 I HN -0.152 nan 8.210 nan 0.000 0.441 379 R N 4.972 125.519 120.500 0.078 0.000 2.912 379 R HA 0.560 4.900 4.340 -0.000 0.000 0.262 379 R C -2.642 173.739 176.300 0.135 0.000 1.057 379 R CA -2.030 54.117 56.100 0.078 0.000 0.981 379 R CB 1.500 31.842 30.300 0.071 0.000 1.201 379 R HN 0.228 nan 8.270 nan 0.000 0.484 380 P HA 0.006 nan 4.420 nan 0.000 0.265 380 P C -0.019 177.451 177.300 0.283 0.000 1.193 380 P CA 0.329 63.529 63.100 0.167 0.000 0.765 380 P CB 0.381 32.062 31.700 -0.032 0.000 0.823 381 G N 2.617 111.669 108.800 0.420 0.000 2.636 381 G HA2 0.141 4.100 3.960 -0.000 0.000 0.246 381 G HA3 0.141 4.100 3.960 -0.000 0.000 0.246 381 G C -0.572 174.513 174.900 0.309 0.000 1.216 381 G CA -0.599 44.749 45.100 0.413 0.000 0.854 381 G HN 0.385 nan 8.290 nan 0.000 0.572 382 K N 1.177 121.716 120.400 0.232 0.000 2.264 382 K HA 0.242 4.562 4.320 -0.000 0.000 0.277 382 K C 0.782 177.402 176.600 0.034 0.000 1.067 382 K CA -0.286 56.080 56.287 0.131 0.000 0.900 382 K CB 1.395 33.960 32.500 0.109 0.000 1.124 382 K HN 0.307 nan 8.250 nan 0.000 0.469 383 L N 1.978 123.139 121.223 -0.104 0.000 2.509 383 L HA 0.008 4.347 4.340 -0.000 0.000 0.222 383 L C 2.219 179.004 176.870 -0.142 0.000 1.123 383 L CA 0.219 54.934 54.840 -0.208 0.000 0.856 383 L CB -0.344 41.446 42.059 -0.448 0.000 0.985 383 L HN 0.721 nan 8.230 nan 0.000 0.456 384 A N 2.041 124.785 122.820 -0.126 0.000 1.896 384 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 384 A C 0.119 177.576 177.584 -0.212 0.000 1.206 384 A CA 2.213 54.168 52.037 -0.136 0.000 0.647 384 A CB -1.975 16.969 19.000 -0.094 0.000 0.828 384 A HN 0.339 nan 8.150 nan 0.000 0.455 385 P HA -0.101 nan 4.420 nan 0.000 0.231 385 P C -0.151 176.743 177.300 -0.678 0.000 1.158 385 P CA 0.985 63.762 63.100 -0.539 0.000 0.763 385 P CB -0.211 31.075 31.700 -0.691 0.000 0.805 386 Y N -0.870 119.356 120.300 -0.123 0.000 2.660 386 Y HA 0.252 4.802 4.550 -0.000 0.000 0.254 386 Y C 1.264 177.063 175.900 -0.168 0.000 1.176 386 Y CA -0.729 57.292 58.100 -0.133 0.000 1.195 386 Y CB -0.113 38.252 38.460 -0.158 0.000 1.190 386 Y HN -0.136 nan 8.280 nan 0.000 0.535 387 E N 0.000 120.145 120.200 -0.091 0.000 2.725 387 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 387 E CA 0.000 56.329 56.400 -0.119 0.000 0.976 387 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440