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 3c1u_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTVYLAGDST MAKNGGGSGT NGWGEYLASY LSATVVNDAV AGRSARSYTR DATA SEQUENCE EGRFENIADV VTAGDYVIVE FGHNDGGSXX TDNGRTDcSG TGAEVcYSVY DATA SEQUENCE DGVNETILTF PAYLENAAKL FTAKGAKVIL SSQTPNNPWE TGTFVNSPTR DATA SEQUENCE FVEYAELAAE VAGVEYVDHW SYVDSIYETL GNATVNSYFP INHTHTSPAG DATA SEQUENCE AEVVAEAFLK AVVcTGTSLK SVLTTTSFEG TcL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.144 62.100 0.073 0.000 1.349 1 T CB 0.000 68.945 68.868 0.129 0.000 0.612 2 T N 1.703 116.287 114.554 0.050 0.000 2.876 2 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 2 T C -0.596 174.080 174.700 -0.041 0.000 1.014 2 T CA -0.658 61.394 62.100 -0.080 0.000 0.986 2 T CB 1.669 70.417 68.868 -0.201 0.000 1.021 2 T HN 0.454 nan 8.240 nan 0.000 0.458 3 V N 3.589 123.412 119.914 -0.152 0.000 2.334 3 V HA 0.389 4.509 4.120 -0.000 0.000 0.281 3 V C -1.151 174.796 176.094 -0.244 0.000 1.016 3 V CA -0.871 61.391 62.300 -0.063 0.000 0.832 3 V CB 0.266 32.057 31.823 -0.053 0.000 0.999 3 V HN 0.793 nan 8.190 nan 0.000 0.439 4 Y N 4.976 125.258 120.300 -0.030 0.000 2.323 4 Y HA 0.629 5.179 4.550 -0.000 0.000 0.331 4 Y C 0.206 176.048 175.900 -0.095 0.000 1.092 4 Y CA -0.637 57.420 58.100 -0.071 0.000 1.150 4 Y CB 1.318 39.718 38.460 -0.100 0.000 1.200 4 Y HN 0.416 nan 8.280 nan 0.000 0.472 5 L N 3.495 124.726 121.223 0.013 0.000 2.341 5 L HA 0.829 5.169 4.340 -0.000 0.000 0.278 5 L C -0.432 176.408 176.870 -0.050 0.000 1.005 5 L CA -1.037 53.733 54.840 -0.116 0.000 0.818 5 L CB 1.620 43.497 42.059 -0.304 0.000 1.259 5 L HN 0.691 nan 8.230 nan 0.000 0.418 6 A N 2.321 125.093 122.820 -0.080 0.000 2.330 6 A HA 0.961 5.280 4.320 -0.000 0.000 0.313 6 A C -0.056 177.187 177.584 -0.567 0.000 1.124 6 A CA -0.027 51.907 52.037 -0.172 0.000 0.774 6 A CB 1.589 20.649 19.000 0.101 0.000 1.198 6 A HN 0.866 nan 8.150 nan 0.000 0.465 7 G N 1.546 109.873 108.800 -0.788 0.000 2.348 7 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 7 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 7 G C -1.349 173.272 174.900 -0.465 0.000 1.258 7 G CA 0.151 44.618 45.100 -1.056 0.000 0.868 7 G HN 0.933 nan 8.290 nan 0.000 0.488 8 D N -1.927 118.320 120.400 -0.255 0.000 2.658 8 D HA 0.494 5.134 4.640 -0.000 0.000 0.243 8 D C 1.879 178.195 176.300 0.025 0.000 1.159 8 D CA 0.788 54.795 54.000 0.013 0.000 1.084 8 D CB 0.228 41.105 40.800 0.129 0.000 1.227 8 D HN 0.782 nan 8.370 nan 0.000 0.636 9 S N -1.477 114.277 115.700 0.090 0.000 2.442 9 S HA -0.191 4.279 4.470 -0.000 0.000 0.236 9 S C 1.766 176.425 174.600 0.098 0.000 1.007 9 S CA 1.745 60.002 58.200 0.095 0.000 0.965 9 S CB -1.552 61.771 63.200 0.206 0.000 0.773 9 S HN 0.689 nan 8.310 nan 0.000 0.504 10 T N -1.466 113.149 114.554 0.102 0.000 3.035 10 T HA 0.163 4.513 4.350 -0.000 0.000 0.268 10 T C 1.537 176.348 174.700 0.185 0.000 1.109 10 T CA 0.951 63.148 62.100 0.161 0.000 1.119 10 T CB -0.273 68.707 68.868 0.187 0.000 0.900 10 T HN 0.510 nan 8.240 nan 0.000 0.503 11 M N 0.459 120.039 119.600 -0.034 0.000 2.653 11 M HA 0.525 5.005 4.480 -0.000 0.000 0.259 11 M C 1.026 177.157 176.300 -0.281 0.000 1.244 11 M CA -0.056 55.010 55.300 -0.391 0.000 1.163 11 M CB 0.328 32.568 32.600 -0.601 0.000 1.309 11 M HN 0.264 nan 8.290 nan 0.000 0.509 12 A N 2.152 124.884 122.820 -0.146 0.000 2.425 12 A HA 0.128 4.448 4.320 -0.000 0.000 0.242 12 A C -0.011 177.522 177.584 -0.085 0.000 1.077 12 A CA -0.173 51.799 52.037 -0.109 0.000 0.781 12 A CB 0.055 19.026 19.000 -0.048 0.000 1.020 12 A HN 0.475 nan 8.150 nan 0.000 0.494 13 K N 1.456 121.802 120.400 -0.091 0.000 2.484 13 K HA -0.038 4.282 4.320 -0.000 0.000 0.280 13 K C -0.080 176.489 176.600 -0.053 0.000 1.013 13 K CA 0.704 56.944 56.287 -0.078 0.000 1.029 13 K CB -0.077 32.374 32.500 -0.081 0.000 0.902 13 K HN 0.761 nan 8.250 nan 0.000 0.481 14 N N 1.885 120.560 118.700 -0.042 0.000 2.909 14 N HA -0.194 4.546 4.740 -0.000 0.000 0.242 14 N C 0.609 176.090 175.510 -0.049 0.000 0.975 14 N CA 1.066 54.094 53.050 -0.036 0.000 0.921 14 N CB -1.801 36.663 38.487 -0.039 0.000 1.112 14 N HN 1.029 nan 8.380 nan 0.000 0.581 15 G N -0.087 108.690 108.800 -0.040 0.000 2.651 15 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.315 15 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.315 15 G C 0.825 175.636 174.900 -0.147 0.000 1.258 15 G CA 1.160 46.230 45.100 -0.050 0.000 1.002 15 G HN 1.095 nan 8.290 nan 0.000 0.551 16 G N 0.344 108.924 108.800 -0.367 0.000 3.434 16 G HA2 0.620 4.580 3.960 -0.000 0.000 0.258 16 G HA3 0.620 4.580 3.960 -0.000 0.000 0.258 16 G C 1.215 175.866 174.900 -0.415 0.000 1.128 16 G CA 1.404 46.055 45.100 -0.749 0.000 0.792 16 G HN 2.492 nan 8.290 nan 0.000 0.539 17 G N -0.133 108.542 108.800 -0.208 0.000 2.725 17 G HA2 0.094 4.054 3.960 -0.000 0.000 0.220 17 G HA3 0.094 4.054 3.960 -0.000 0.000 0.220 17 G C 0.543 175.396 174.900 -0.080 0.000 1.357 17 G CA -0.093 44.940 45.100 -0.113 0.000 0.866 17 G HN 1.275 nan 8.290 nan 0.000 0.548 18 S N -1.283 114.393 115.700 -0.040 0.000 3.581 18 S HA 0.132 4.602 4.470 -0.000 0.000 0.354 18 S C 2.641 177.238 174.600 -0.006 0.000 1.059 18 S CA 2.254 60.445 58.200 -0.014 0.000 1.060 18 S CB -1.445 61.755 63.200 -0.001 0.000 0.908 18 S HN 2.916 nan 8.310 nan 0.000 0.475 19 G N -0.709 108.085 108.800 -0.009 0.000 2.213 19 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 19 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 19 G C 0.200 175.103 174.900 0.004 0.000 0.991 19 G CA 0.548 45.650 45.100 0.002 0.000 0.629 19 G HN 1.612 nan 8.290 nan 0.000 0.517 20 T N -1.291 113.257 114.554 -0.009 0.000 2.816 20 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 20 T C -0.102 174.602 174.700 0.006 0.000 0.993 20 T CA 0.173 62.270 62.100 -0.005 0.000 0.994 20 T CB 2.380 71.240 68.868 -0.013 0.000 1.025 20 T HN 0.444 nan 8.240 nan 0.000 0.529 21 N N -1.549 117.172 118.700 0.036 0.000 2.610 21 N HA 0.617 5.356 4.740 -0.000 0.000 0.264 21 N C -0.731 174.845 175.510 0.111 0.000 1.348 21 N CA -0.399 52.700 53.050 0.083 0.000 0.819 21 N CB 2.101 40.695 38.487 0.179 0.000 1.521 21 N HN 1.072 nan 8.380 nan 0.000 0.497 22 G N -0.156 108.712 108.800 0.113 0.000 2.441 22 G HA2 0.296 4.256 3.960 -0.000 0.000 0.334 22 G HA3 0.296 4.256 3.960 -0.000 0.000 0.334 22 G C 0.888 175.920 174.900 0.221 0.000 1.161 22 G CA -0.685 44.481 45.100 0.109 0.000 0.935 22 G HN 0.719 nan 8.290 nan 0.000 0.488 23 W N 0.962 122.325 121.300 0.105 0.000 2.465 23 W HA 0.021 4.680 4.660 -0.000 0.000 0.268 23 W C 1.257 177.836 176.519 0.100 0.000 1.242 23 W CA 0.639 58.071 57.345 0.145 0.000 1.248 23 W CB -0.535 28.980 29.460 0.090 0.000 1.118 23 W HN 0.590 nan 8.180 nan 0.000 0.587 24 G N 1.468 110.023 108.800 -0.408 0.000 2.535 24 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 24 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 24 G C 1.365 176.127 174.900 -0.230 0.000 1.122 24 G CA 0.474 45.270 45.100 -0.506 0.000 0.769 24 G HN 0.203 nan 8.290 nan 0.000 0.549 25 E N -0.288 119.804 120.200 -0.180 0.000 2.502 25 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 25 E C 0.102 176.362 176.600 -0.568 0.000 1.062 25 E CA 0.225 56.391 56.400 -0.390 0.000 0.867 25 E CB 0.077 29.465 29.700 -0.520 0.000 0.888 25 E HN 0.678 nan 8.360 nan 0.000 0.510 26 Y N -0.689 119.653 120.300 0.071 0.000 2.716 26 Y HA 0.164 4.714 4.550 -0.000 0.000 0.260 26 Y C 1.278 177.300 175.900 0.205 0.000 1.141 26 Y CA -0.198 57.986 58.100 0.139 0.000 1.168 26 Y CB 0.561 39.102 38.460 0.135 0.000 1.189 26 Y HN -0.052 nan 8.280 nan 0.000 0.549 27 L N -0.218 121.129 121.223 0.206 0.000 2.388 27 L HA 0.352 4.692 4.340 -0.000 0.000 0.209 27 L C 2.262 179.233 176.870 0.168 0.000 1.061 27 L CA 1.293 56.262 54.840 0.215 0.000 0.834 27 L CB -0.458 41.670 42.059 0.115 0.000 1.029 27 L HN 0.131 nan 8.230 nan 0.000 0.473 28 A N -0.982 121.866 122.820 0.046 0.000 1.940 28 A HA -0.200 4.119 4.320 -0.000 0.000 0.219 28 A C 2.288 179.848 177.584 -0.039 0.000 1.176 28 A CA 2.043 54.070 52.037 -0.017 0.000 0.631 28 A CB -0.865 18.095 19.000 -0.067 0.000 0.814 28 A HN 0.473 nan 8.150 nan 0.000 0.446 29 S N -1.778 113.883 115.700 -0.064 0.000 2.469 29 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 29 S C 0.927 175.165 174.600 -0.603 0.000 0.998 29 S CA 1.285 59.288 58.200 -0.327 0.000 0.957 29 S CB -0.381 62.584 63.200 -0.393 0.000 0.764 29 S HN 0.756 nan 8.310 nan 0.000 0.514 30 Y N -0.025 120.325 120.300 0.083 0.000 2.527 30 Y HA 0.477 5.027 4.550 -0.000 0.000 0.247 30 Y C 0.171 176.123 175.900 0.087 0.000 1.138 30 Y CA -0.422 57.752 58.100 0.124 0.000 1.228 30 Y CB 0.394 39.000 38.460 0.243 0.000 1.252 30 Y HN 0.044 nan 8.280 nan 0.000 0.531 31 L N 0.234 121.520 121.223 0.106 0.000 2.346 31 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 31 L C 0.395 177.270 176.870 0.009 0.000 1.007 31 L CA -0.892 53.979 54.840 0.053 0.000 0.818 31 L CB 1.973 44.044 42.059 0.019 0.000 1.284 31 L HN -0.046 nan 8.230 nan 0.000 0.424 32 S N 0.915 116.622 115.700 0.012 0.000 2.945 32 S HA 0.670 5.140 4.470 -0.000 0.000 0.227 32 S C -0.169 174.436 174.600 0.008 0.000 1.353 32 S CA -0.434 57.769 58.200 0.005 0.000 1.236 32 S CB 0.032 63.240 63.200 0.014 0.000 1.069 32 S HN 0.666 nan 8.310 nan 0.000 0.509 33 A N 0.854 123.671 122.820 -0.006 0.000 2.572 33 A HA 0.718 5.038 4.320 -0.000 0.000 0.295 33 A C -0.048 177.512 177.584 -0.041 0.000 1.072 33 A CA -0.774 51.260 52.037 -0.006 0.000 0.691 33 A CB 0.785 19.792 19.000 0.011 0.000 1.291 33 A HN 0.326 nan 8.150 nan 0.000 0.404 34 T N 1.198 115.717 114.554 -0.058 0.000 2.916 34 T HA 0.419 4.768 4.350 -0.000 0.000 0.303 34 T C -0.016 174.595 174.700 -0.149 0.000 1.025 34 T CA 0.248 62.289 62.100 -0.097 0.000 1.142 34 T CB 0.384 69.191 68.868 -0.103 0.000 0.947 34 T HN 0.546 nan 8.240 nan 0.000 0.544 35 V N 4.451 124.272 119.914 -0.155 0.000 2.398 35 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 35 V C -0.091 175.871 176.094 -0.219 0.000 1.026 35 V CA -0.686 61.500 62.300 -0.190 0.000 0.868 35 V CB 1.774 33.511 31.823 -0.144 0.000 0.982 35 V HN 0.659 nan 8.190 nan 0.000 0.443 36 V N 4.509 124.243 119.914 -0.299 0.000 2.350 36 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 36 V C 0.054 176.064 176.094 -0.139 0.000 1.014 36 V CA -0.665 61.498 62.300 -0.228 0.000 0.831 36 V CB 1.593 33.227 31.823 -0.314 0.000 1.000 36 V HN 0.840 nan 8.190 nan 0.000 0.433 37 N N 3.741 122.371 118.700 -0.117 0.000 2.521 37 N HA 0.203 4.943 4.740 -0.000 0.000 0.236 37 N C 0.090 175.571 175.510 -0.048 0.000 1.067 37 N CA -0.198 52.777 53.050 -0.125 0.000 0.939 37 N CB 1.007 39.392 38.487 -0.170 0.000 1.201 37 N HN 0.521 nan 8.380 nan 0.000 0.511 38 D N 1.157 121.567 120.400 0.016 0.000 2.358 38 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 38 D C 0.281 176.676 176.300 0.159 0.000 1.123 38 D CA -0.066 53.998 54.000 0.107 0.000 0.833 38 D CB 0.281 41.199 40.800 0.197 0.000 0.946 38 D HN 0.540 nan 8.370 nan 0.000 0.505 39 A N 0.272 123.106 122.820 0.023 0.000 2.386 39 A HA 0.462 4.782 4.320 -0.000 0.000 0.248 39 A C 0.090 177.719 177.584 0.075 0.000 1.082 39 A CA -0.077 51.967 52.037 0.012 0.000 0.789 39 A CB 0.769 19.666 19.000 -0.172 0.000 1.025 39 A HN 0.006 nan 8.150 nan 0.000 0.490 40 V N 0.846 120.842 119.914 0.138 0.000 2.733 40 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 40 V C 0.490 176.653 176.094 0.115 0.000 1.084 40 V CA -0.490 61.881 62.300 0.119 0.000 0.905 40 V CB 1.255 33.164 31.823 0.143 0.000 1.010 40 V HN 1.377 nan 8.190 nan 0.000 0.424 41 A N 2.839 125.702 122.820 0.072 0.000 2.540 41 A HA 0.518 4.837 4.320 -0.000 0.000 0.239 41 A C 1.543 179.194 177.584 0.113 0.000 1.061 41 A CA 1.050 53.137 52.037 0.084 0.000 0.758 41 A CB -0.376 18.648 19.000 0.039 0.000 0.991 41 A HN 2.460 nan 8.150 nan 0.000 0.502 42 G N 1.424 110.309 108.800 0.142 0.000 2.195 42 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 42 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 42 G C 0.366 175.351 174.900 0.141 0.000 0.984 42 G CA 0.494 45.675 45.100 0.135 0.000 0.633 42 G HN 0.882 nan 8.290 nan 0.000 0.525 43 R N 1.167 121.782 120.500 0.191 0.000 2.459 43 R HA 0.692 5.032 4.340 -0.000 0.000 0.281 43 R C 0.861 177.308 176.300 0.244 0.000 1.050 43 R CA 0.391 56.616 56.100 0.209 0.000 1.055 43 R CB 1.293 31.796 30.300 0.339 0.000 1.045 43 R HN 0.551 nan 8.270 nan 0.000 0.495 44 S N 0.301 116.028 115.700 0.046 0.000 2.766 44 S HA 0.598 5.068 4.470 -0.000 0.000 0.307 44 S C 0.984 175.290 174.600 -0.490 0.000 1.121 44 S CA -0.313 57.858 58.200 -0.049 0.000 0.980 44 S CB 1.672 64.829 63.200 -0.072 0.000 1.159 44 S HN 0.512 nan 8.310 nan 0.000 0.546 45 A N 0.884 123.402 122.820 -0.504 0.000 1.908 45 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 45 A C 2.257 179.358 177.584 -0.806 0.000 1.181 45 A CA 1.795 53.406 52.037 -0.709 0.000 0.627 45 A CB -0.997 17.801 19.000 -0.337 0.000 0.818 45 A HN 0.907 nan 8.150 nan 0.000 0.445 46 R N 0.262 120.240 120.500 -0.870 0.000 2.070 46 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 46 R C 2.477 178.447 176.300 -0.550 0.000 1.138 46 R CA 2.349 57.796 56.100 -1.087 0.000 0.936 46 R CB -0.419 29.589 30.300 -0.487 0.000 0.839 46 R HN 0.619 nan 8.270 nan 0.000 0.429 47 S N -0.862 114.635 115.700 -0.339 0.000 2.406 47 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 47 S C 1.970 176.456 174.600 -0.189 0.000 1.020 47 S CA 0.644 58.723 58.200 -0.202 0.000 0.965 47 S CB -0.618 62.510 63.200 -0.120 0.000 0.798 47 S HN 0.525 nan 8.310 nan 0.000 0.488 48 Y N 2.931 122.975 120.300 -0.427 0.000 2.181 48 Y HA -0.118 4.431 4.550 -0.000 0.000 0.288 48 Y C 2.669 178.287 175.900 -0.471 0.000 1.146 48 Y CA 2.005 59.801 58.100 -0.506 0.000 1.164 48 Y CB -0.848 37.094 38.460 -0.863 0.000 0.982 48 Y HN 0.296 nan 8.280 nan 0.000 0.515 49 T N 0.052 114.464 114.554 -0.235 0.000 2.674 49 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 49 T C 1.961 176.632 174.700 -0.047 0.000 1.039 49 T CA 1.700 63.800 62.100 -0.001 0.000 1.150 49 T CB -0.326 68.597 68.868 0.091 0.000 0.864 49 T HN 0.285 nan 8.240 nan 0.000 0.427 50 R N 1.103 121.551 120.500 -0.087 0.000 2.096 50 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 50 R C 1.893 178.162 176.300 -0.052 0.000 1.127 50 R CA 1.461 57.541 56.100 -0.034 0.000 0.968 50 R CB -0.098 30.188 30.300 -0.023 0.000 0.861 50 R HN 0.470 nan 8.270 nan 0.000 0.440 51 E N -1.075 119.056 120.200 -0.115 0.000 2.511 51 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 51 E C 0.634 177.141 176.600 -0.155 0.000 1.066 51 E CA 0.406 56.728 56.400 -0.129 0.000 0.871 51 E CB 0.336 29.933 29.700 -0.170 0.000 0.863 51 E HN 0.654 nan 8.360 nan 0.000 0.520 52 G N 1.680 110.396 108.800 -0.139 0.000 2.143 52 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.248 52 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.248 52 G C 0.862 175.667 174.900 -0.159 0.000 0.991 52 G CA 0.508 45.548 45.100 -0.101 0.000 0.689 52 G HN 0.281 nan 8.290 nan 0.000 0.522 53 R N -1.173 119.094 120.500 -0.388 0.000 2.161 53 R HA 0.219 4.559 4.340 -0.000 0.000 0.213 53 R C 2.035 178.190 176.300 -0.241 0.000 1.055 53 R CA 1.112 56.858 56.100 -0.589 0.000 0.996 53 R CB -0.233 29.162 30.300 -1.508 0.000 0.901 53 R HN 0.387 nan 8.270 nan 0.000 0.456 54 F N 1.599 121.570 119.950 0.035 0.000 2.206 54 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 54 F C 2.355 178.263 175.800 0.180 0.000 1.090 54 F CA 0.975 59.151 58.000 0.294 0.000 1.323 54 F CB -0.283 38.826 39.000 0.182 0.000 1.028 54 F HN -0.111 nan 8.300 nan 0.000 0.492 55 E N 0.376 120.707 120.200 0.219 0.000 2.110 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 55 E C 1.802 178.461 176.600 0.099 0.000 0.988 55 E CA 1.116 57.586 56.400 0.118 0.000 0.804 55 E CB -0.882 28.849 29.700 0.052 0.000 0.745 55 E HN 0.569 nan 8.360 nan 0.000 0.458 56 N N 0.521 119.256 118.700 0.060 0.000 2.069 56 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 56 N C 2.080 177.605 175.510 0.025 0.000 1.031 56 N CA 0.979 54.043 53.050 0.024 0.000 0.852 56 N CB -0.155 38.323 38.487 -0.016 0.000 1.018 56 N HN 0.103 nan 8.380 nan 0.000 0.423 57 I N 1.126 121.742 120.570 0.077 0.000 2.179 57 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 57 I C 2.493 178.567 176.117 -0.071 0.000 1.088 57 I CA 0.771 62.017 61.300 -0.090 0.000 1.357 57 I CB -0.398 37.587 38.000 -0.024 0.000 1.051 57 I HN 0.160 nan 8.210 nan 0.000 0.409 58 A N 0.352 123.333 122.820 0.268 0.000 1.978 58 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 58 A C 1.794 179.417 177.584 0.065 0.000 1.170 58 A CA 2.174 54.359 52.037 0.247 0.000 0.636 58 A CB -0.558 18.570 19.000 0.214 0.000 0.810 58 A HN 0.360 nan 8.150 nan 0.000 0.448 59 D N -1.092 119.326 120.400 0.030 0.000 2.347 59 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 59 D C 1.728 178.020 176.300 -0.013 0.000 0.985 59 D CA 1.321 55.326 54.000 0.009 0.000 0.879 59 D CB 0.283 41.091 40.800 0.014 0.000 0.919 59 D HN 0.486 nan 8.370 nan 0.000 0.526 60 V N -2.911 116.963 119.914 -0.066 0.000 3.604 60 V HA 0.232 4.352 4.120 -0.000 0.000 0.277 60 V C 0.950 176.999 176.094 -0.074 0.000 1.399 60 V CA -0.412 61.857 62.300 -0.050 0.000 1.034 60 V CB 0.076 31.895 31.823 -0.007 0.000 0.824 60 V HN -0.129 nan 8.190 nan 0.000 0.439 61 V N 2.522 122.315 119.914 -0.201 0.000 2.763 61 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 61 V C 0.480 176.578 176.094 0.006 0.000 1.059 61 V CA 1.136 63.348 62.300 -0.147 0.000 1.138 61 V CB 1.235 32.890 31.823 -0.280 0.000 0.940 61 V HN 0.705 nan 8.190 nan 0.000 0.489 62 T N 5.680 120.274 114.554 0.065 0.000 2.918 62 T HA 0.663 5.013 4.350 -0.000 0.000 0.286 62 T C 0.003 174.721 174.700 0.031 0.000 1.026 62 T CA 0.125 62.255 62.100 0.050 0.000 1.031 62 T CB 1.549 70.456 68.868 0.064 0.000 1.046 62 T HN 1.147 nan 8.240 nan 0.000 0.479 63 A N 0.908 123.738 122.820 0.016 0.000 2.567 63 A HA 0.478 4.797 4.320 -0.000 0.000 0.240 63 A C 1.594 179.166 177.584 -0.019 0.000 1.053 63 A CA 0.578 52.614 52.037 -0.003 0.000 0.755 63 A CB -1.081 17.919 19.000 -0.001 0.000 0.978 63 A HN 1.710 nan 8.150 nan 0.000 0.507 64 G N 2.122 110.884 108.800 -0.063 0.000 2.217 64 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 64 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 64 G C 0.043 174.835 174.900 -0.180 0.000 0.990 64 G CA 0.374 45.404 45.100 -0.118 0.000 0.627 64 G HN 0.833 nan 8.290 nan 0.000 0.522 65 D N -0.162 120.191 120.400 -0.078 0.000 2.361 65 D HA 0.519 5.158 4.640 -0.000 0.000 0.239 65 D C 0.310 176.529 176.300 -0.136 0.000 1.200 65 D CA 0.329 54.330 54.000 0.001 0.000 0.915 65 D CB 0.287 41.187 40.800 0.166 0.000 1.170 65 D HN 0.257 nan 8.370 nan 0.000 0.444 66 Y N -0.913 119.435 120.300 0.080 0.000 2.457 66 Y HA 0.494 5.044 4.550 -0.000 0.000 0.333 66 Y C 0.148 176.085 175.900 0.062 0.000 1.119 66 Y CA -0.900 57.240 58.100 0.066 0.000 1.143 66 Y CB 1.495 39.992 38.460 0.062 0.000 1.230 66 Y HN -0.087 nan 8.280 nan 0.000 0.469 67 V N 4.323 124.329 119.914 0.153 0.000 2.531 67 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 67 V C -0.502 175.658 176.094 0.111 0.000 1.034 67 V CA -0.920 61.395 62.300 0.025 0.000 0.865 67 V CB 1.637 33.225 31.823 -0.392 0.000 0.995 67 V HN 0.578 nan 8.190 nan 0.000 0.424 68 I N 4.750 125.379 120.570 0.099 0.000 2.354 68 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 68 I C -0.633 175.546 176.117 0.103 0.000 0.989 68 I CA -0.717 60.652 61.300 0.115 0.000 1.188 68 I CB 1.899 39.914 38.000 0.025 0.000 1.342 68 I HN 0.295 nan 8.210 nan 0.000 0.457 69 V N 6.024 126.051 119.914 0.189 0.000 2.444 69 V HA 0.409 4.528 4.120 -0.000 0.000 0.294 69 V C -0.324 175.889 176.094 0.198 0.000 1.022 69 V CA -0.524 61.919 62.300 0.238 0.000 0.850 69 V CB 1.648 33.700 31.823 0.382 0.000 0.992 69 V HN 0.749 nan 8.190 nan 0.000 0.426 70 E N 4.351 124.533 120.200 -0.030 0.000 2.343 70 E HA 0.611 4.961 4.350 -0.000 0.000 0.260 70 E C -1.939 174.479 176.600 -0.304 0.000 0.908 70 E CA -0.317 56.108 56.400 0.043 0.000 0.814 70 E CB 1.210 31.024 29.700 0.190 0.000 1.302 70 E HN 0.501 nan 8.360 nan 0.000 0.408 71 F N 1.198 121.330 119.950 0.303 0.000 2.640 71 F HA 0.759 5.286 4.527 -0.000 0.000 0.324 71 F C 1.213 177.210 175.800 0.329 0.000 1.077 71 F CA 0.151 58.321 58.000 0.283 0.000 0.965 71 F CB 2.466 41.605 39.000 0.232 0.000 1.351 71 F HN 0.578 nan 8.300 nan 0.000 0.487 72 G N -0.789 108.176 108.800 0.276 0.000 3.675 72 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 72 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 72 G C 1.067 175.830 174.900 -0.229 0.000 1.086 72 G CA -0.333 44.608 45.100 -0.264 0.000 0.894 72 G HN 0.618 nan 8.290 nan 0.000 0.412 73 H N 1.262 120.364 119.070 0.052 0.000 2.390 73 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 73 H C 1.589 176.938 175.328 0.035 0.000 1.106 73 H CA 1.673 57.766 56.048 0.075 0.000 1.297 73 H CB 0.155 29.987 29.762 0.116 0.000 1.375 73 H HN 0.341 nan 8.280 nan 0.000 0.509 74 N N 0.662 119.444 118.700 0.137 0.000 2.214 74 N HA -0.011 4.729 4.740 -0.000 0.000 0.214 74 N C 0.220 175.721 175.510 -0.015 0.000 1.132 74 N CA 0.164 53.266 53.050 0.087 0.000 0.856 74 N CB 0.443 39.006 38.487 0.126 0.000 1.020 74 N HN 0.388 nan 8.380 nan 0.000 0.509 75 D N -0.320 119.967 120.400 -0.189 0.000 2.367 75 D HA 0.087 4.726 4.640 -0.000 0.000 0.207 75 D C 1.399 177.654 176.300 -0.075 0.000 1.034 75 D CA 0.154 53.979 54.000 -0.292 0.000 0.861 75 D CB 0.500 40.794 40.800 -0.844 0.000 0.943 75 D HN 0.157 nan 8.370 nan 0.000 0.515 76 G N -0.636 108.200 108.800 0.060 0.000 2.494 76 G HA2 0.490 4.450 3.960 -0.000 0.000 0.270 76 G HA3 0.490 4.450 3.960 -0.000 0.000 0.270 76 G C 0.739 175.717 174.900 0.130 0.000 1.423 76 G CA -0.101 45.138 45.100 0.231 0.000 1.055 76 G HN 0.368 nan 8.290 nan 0.000 0.536 77 G N -1.643 107.226 108.800 0.115 0.000 2.512 77 G HA2 0.292 4.252 3.960 -0.000 0.000 0.240 77 G HA3 0.292 4.252 3.960 -0.000 0.000 0.240 77 G C 0.210 175.149 174.900 0.066 0.000 1.246 77 G CA 0.688 45.837 45.100 0.081 0.000 0.919 77 G HN 2.186 nan 8.290 nan 0.000 0.577 82 D N 2.022 122.478 120.400 0.094 0.000 2.451 82 D HA 0.088 4.728 4.640 -0.000 0.000 0.254 82 D C 1.149 177.505 176.300 0.093 0.000 1.204 82 D CA 0.130 54.179 54.000 0.081 0.000 0.896 82 D CB 0.451 41.317 40.800 0.110 0.000 1.136 82 D HN 0.549 nan 8.370 nan 0.000 0.499 83 N N 3.338 122.054 118.700 0.026 0.000 2.322 83 N HA 0.071 4.811 4.740 -0.000 0.000 0.194 83 N C 1.395 176.860 175.510 -0.074 0.000 1.126 83 N CA 0.446 53.523 53.050 0.044 0.000 0.845 83 N CB 0.222 38.733 38.487 0.040 0.000 0.976 83 N HN 0.544 nan 8.380 nan 0.000 0.475 84 G N 0.215 108.760 108.800 -0.424 0.000 2.205 84 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.261 84 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.261 84 G C 1.303 175.928 174.900 -0.457 0.000 0.980 84 G CA 0.577 45.061 45.100 -1.027 0.000 0.632 84 G HN 0.454 nan 8.290 nan 0.000 0.533 85 R N 0.094 120.464 120.500 -0.217 0.000 2.191 85 R HA 0.278 4.617 4.340 -0.000 0.000 0.196 85 R C 1.268 177.522 176.300 -0.076 0.000 0.991 85 R CA 1.057 57.084 56.100 -0.121 0.000 1.075 85 R CB -0.501 29.773 30.300 -0.044 0.000 1.040 85 R HN 0.330 nan 8.270 nan 0.000 0.526 86 T N 2.332 116.863 114.554 -0.038 0.000 2.908 86 T HA 0.013 4.363 4.350 -0.000 0.000 0.301 86 T C -0.215 174.522 174.700 0.061 0.000 1.019 86 T CA 0.325 62.442 62.100 0.028 0.000 1.152 86 T CB 0.301 69.195 68.868 0.043 0.000 0.966 86 T HN 0.078 nan 8.240 nan 0.000 0.540 87 D N 0.916 121.403 120.400 0.145 0.000 2.358 87 D HA 0.110 4.750 4.640 -0.000 0.000 0.244 87 D C 0.519 176.933 176.300 0.191 0.000 1.163 87 D CA -0.513 53.632 54.000 0.242 0.000 0.945 87 D CB 0.671 41.706 40.800 0.391 0.000 1.152 87 D HN 0.536 nan 8.370 nan 0.000 0.451 88 c N 1.396 120.092 118.600 0.160 0.000 2.662 88 c HA 0.137 4.707 4.570 -0.000 0.000 0.420 88 c C 0.955 175.117 174.090 0.119 0.000 1.314 88 c CA -0.369 56.011 56.329 0.085 0.000 1.963 88 c CB -0.922 41.589 42.510 0.002 0.000 2.686 88 c HN 0.544 nan 8.230 nan 0.000 0.609 89 S N 4.301 120.057 115.700 0.093 0.000 2.579 89 S HA 0.636 5.106 4.470 -0.000 0.000 0.275 89 S C 0.359 174.994 174.600 0.058 0.000 1.345 89 S CA 0.120 58.380 58.200 0.101 0.000 1.031 89 S CB 0.723 63.963 63.200 0.066 0.000 0.892 89 S HN 2.181 nan 8.310 nan 0.000 0.529 90 G N 0.539 109.374 108.800 0.057 0.000 2.434 90 G HA2 0.122 4.082 3.960 -0.000 0.000 0.671 90 G HA3 0.122 4.082 3.960 -0.000 0.000 0.671 90 G C 0.138 174.938 174.900 -0.166 0.000 1.280 90 G CA 0.136 45.213 45.100 -0.038 0.000 0.975 90 G HN 1.563 nan 8.290 nan 0.000 0.510 91 T N -2.671 111.738 114.554 -0.241 0.000 3.004 91 T HA 0.607 4.956 4.350 -0.000 0.000 0.266 91 T C 1.306 175.888 174.700 -0.197 0.000 0.986 91 T CA 1.209 63.096 62.100 -0.355 0.000 0.902 91 T CB 0.719 69.308 68.868 -0.465 0.000 1.118 91 T HN 1.901 nan 8.240 nan 0.000 0.522 92 G N 0.912 109.628 108.800 -0.139 0.000 3.247 92 G HA2 0.600 4.560 3.960 -0.000 0.000 0.163 92 G HA3 0.600 4.560 3.960 -0.000 0.000 0.163 92 G C 0.876 175.711 174.900 -0.108 0.000 1.206 92 G CA -0.147 44.886 45.100 -0.111 0.000 0.918 92 G HN 0.347 nan 8.290 nan 0.000 0.625 93 A N -0.504 122.260 122.820 -0.094 0.000 2.278 93 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 93 A C 0.581 178.105 177.584 -0.100 0.000 1.213 93 A CA 0.157 52.135 52.037 -0.098 0.000 0.840 93 A CB -0.419 18.536 19.000 -0.076 0.000 0.866 93 A HN 0.487 nan 8.150 nan 0.000 0.489 94 E N -0.043 120.101 120.200 -0.093 0.000 2.442 94 E HA 0.268 4.618 4.350 -0.000 0.000 0.262 94 E C 0.026 176.546 176.600 -0.133 0.000 1.004 94 E CA 0.611 56.957 56.400 -0.091 0.000 0.928 94 E CB 0.878 30.537 29.700 -0.068 0.000 0.937 94 E HN 0.438 nan 8.360 nan 0.000 0.446 95 V N 0.230 120.045 119.914 -0.164 0.000 2.735 95 V HA 0.643 4.762 4.120 -0.000 0.000 0.310 95 V C -0.663 175.223 176.094 -0.347 0.000 1.061 95 V CA -0.857 61.274 62.300 -0.283 0.000 0.913 95 V CB 1.727 33.329 31.823 -0.368 0.000 1.005 95 V HN 0.750 nan 8.190 nan 0.000 0.428 96 c N 4.541 122.921 118.600 -0.367 0.000 2.455 96 c HA 0.801 5.370 4.570 -0.000 0.000 0.320 96 c C -0.821 173.044 174.090 -0.375 0.000 1.226 96 c CA -0.501 55.667 56.329 -0.268 0.000 1.569 96 c CB 0.950 43.408 42.510 -0.086 0.000 2.200 96 c HN 0.896 nan 8.230 nan 0.000 0.491 97 Y N 1.289 121.612 120.300 0.038 0.000 2.360 97 Y HA 0.634 5.183 4.550 -0.000 0.000 0.337 97 Y C 0.537 176.469 175.900 0.053 0.000 1.039 97 Y CA -0.156 57.970 58.100 0.044 0.000 1.109 97 Y CB 1.752 40.233 38.460 0.034 0.000 1.201 97 Y HN 0.616 nan 8.280 nan 0.000 0.458 98 S N 1.345 117.177 115.700 0.219 0.000 2.533 98 S HA 0.572 5.041 4.470 -0.000 0.000 0.271 98 S C -1.762 172.945 174.600 0.178 0.000 1.143 98 S CA -0.708 57.593 58.200 0.169 0.000 0.891 98 S CB 0.917 64.196 63.200 0.133 0.000 1.105 98 S HN 0.359 nan 8.310 nan 0.000 0.468 99 V N 5.515 125.519 119.914 0.150 0.000 2.405 99 V HA 0.386 4.506 4.120 -0.000 0.000 0.264 99 V C -0.808 175.393 176.094 0.179 0.000 1.048 99 V CA -0.101 62.278 62.300 0.132 0.000 0.966 99 V CB -0.048 31.823 31.823 0.079 0.000 1.015 99 V HN 0.769 nan 8.190 nan 0.000 0.477 100 Y N 3.581 123.909 120.300 0.047 0.000 2.386 100 Y HA 0.406 4.955 4.550 -0.000 0.000 0.334 100 Y C 0.238 176.157 175.900 0.031 0.000 1.002 100 Y CA -1.145 56.979 58.100 0.039 0.000 1.068 100 Y CB 1.481 39.968 38.460 0.044 0.000 1.203 100 Y HN 0.753 nan 8.280 nan 0.000 0.443 101 D N 4.508 124.528 120.400 -0.634 0.000 2.686 101 D HA -0.171 4.469 4.640 -0.000 0.000 0.235 101 D C 1.125 177.335 176.300 -0.150 0.000 1.160 101 D CA 2.211 55.958 54.000 -0.423 0.000 0.645 101 D CB -1.080 39.463 40.800 -0.428 0.000 1.039 101 D HN 1.283 nan 8.370 nan 0.000 0.423 102 G N -2.424 106.315 108.800 -0.102 0.000 2.162 102 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 102 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 102 G C 0.314 175.212 174.900 -0.004 0.000 0.976 102 G CA 0.299 45.374 45.100 -0.042 0.000 0.655 102 G HN 0.678 nan 8.290 nan 0.000 0.533 103 V N 0.374 120.302 119.914 0.024 0.000 2.680 103 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 103 V C 0.194 176.340 176.094 0.087 0.000 1.052 103 V CA -1.130 61.203 62.300 0.055 0.000 0.908 103 V CB 1.900 33.766 31.823 0.072 0.000 1.001 103 V HN 0.288 nan 8.190 nan 0.000 0.431 104 N N 3.591 122.339 118.700 0.080 0.000 2.421 104 N HA 0.031 4.770 4.740 -0.000 0.000 0.260 104 N C -0.129 175.474 175.510 0.154 0.000 1.173 104 N CA 0.223 53.339 53.050 0.108 0.000 0.960 104 N CB 0.208 38.730 38.487 0.058 0.000 1.273 104 N HN 0.816 nan 8.380 nan 0.000 0.497 105 E N 1.885 122.196 120.200 0.185 0.000 2.259 105 E HA 0.142 4.492 4.350 -0.000 0.000 0.281 105 E C -0.698 176.028 176.600 0.210 0.000 1.027 105 E CA -0.357 56.151 56.400 0.180 0.000 0.838 105 E CB 0.627 30.428 29.700 0.170 0.000 1.066 105 E HN 0.358 nan 8.360 nan 0.000 0.401 106 T N 5.819 120.479 114.554 0.176 0.000 2.723 106 T HA 0.304 4.654 4.350 -0.000 0.000 0.297 106 T C 0.070 174.772 174.700 0.004 0.000 0.925 106 T CA -0.203 61.936 62.100 0.065 0.000 1.030 106 T CB -0.172 68.759 68.868 0.106 0.000 0.905 106 T HN 0.345 nan 8.240 nan 0.000 0.502 107 I N 4.688 125.214 120.570 -0.074 0.000 2.336 107 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 107 I C 0.182 176.240 176.117 -0.099 0.000 0.991 107 I CA -0.752 60.561 61.300 0.021 0.000 1.227 107 I CB 1.069 39.098 38.000 0.048 0.000 1.366 107 I HN 0.337 nan 8.210 nan 0.000 0.466 108 L N 4.211 125.304 121.223 -0.216 0.000 2.416 108 L HA 0.514 4.854 4.340 -0.000 0.000 0.263 108 L C 0.848 177.570 176.870 -0.246 0.000 1.065 108 L CA -0.816 53.743 54.840 -0.469 0.000 0.798 108 L CB 1.162 42.616 42.059 -1.007 0.000 1.267 108 L HN 0.603 nan 8.230 nan 0.000 0.467 109 T N -3.165 111.273 114.554 -0.193 0.000 2.828 109 T HA 0.087 4.437 4.350 -0.000 0.000 0.290 109 T C 0.803 175.605 174.700 0.170 0.000 1.019 109 T CA -0.274 61.843 62.100 0.029 0.000 1.031 109 T CB 0.670 69.530 68.868 -0.014 0.000 1.001 109 T HN 0.468 nan 8.240 nan 0.000 0.531 110 F N 2.711 122.802 119.950 0.235 0.000 2.069 110 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 110 F C -1.035 174.900 175.800 0.225 0.000 1.113 110 F CA 1.050 59.255 58.000 0.342 0.000 1.214 110 F CB -1.410 37.911 39.000 0.534 0.000 0.978 110 F HN 0.465 nan 8.300 nan 0.000 0.474 111 P HA -0.146 nan 4.420 nan 0.000 0.217 111 P C 1.517 178.769 177.300 -0.080 0.000 1.150 111 P CA 2.312 65.428 63.100 0.026 0.000 0.832 111 P CB -0.350 31.347 31.700 -0.006 0.000 0.787 112 A N -1.407 121.344 122.820 -0.114 0.000 1.902 112 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 112 A C 2.015 179.478 177.584 -0.202 0.000 1.181 112 A CA 1.470 53.394 52.037 -0.189 0.000 0.623 112 A CB -1.930 16.912 19.000 -0.264 0.000 0.818 112 A HN 0.104 nan 8.150 nan 0.000 0.443 113 Y N -0.579 119.643 120.300 -0.129 0.000 2.165 113 Y HA -0.165 4.384 4.550 -0.000 0.000 0.286 113 Y C 2.207 177.951 175.900 -0.261 0.000 1.155 113 Y CA 1.473 59.480 58.100 -0.155 0.000 1.164 113 Y CB -0.652 37.740 38.460 -0.113 0.000 0.978 113 Y HN 0.210 nan 8.280 nan 0.000 0.513 114 L N 0.001 121.138 121.223 -0.143 0.000 2.046 114 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 114 L C 2.179 178.942 176.870 -0.179 0.000 1.077 114 L CA 1.725 56.444 54.840 -0.201 0.000 0.747 114 L CB -0.815 41.126 42.059 -0.197 0.000 0.896 114 L HN 0.199 nan 8.230 nan 0.000 0.432 115 E N -0.803 119.316 120.200 -0.136 0.000 2.077 115 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 115 E C 1.908 178.412 176.600 -0.159 0.000 0.989 115 E CA 1.169 57.500 56.400 -0.115 0.000 0.800 115 E CB -0.123 29.521 29.700 -0.094 0.000 0.746 115 E HN 0.453 nan 8.360 nan 0.000 0.452 116 N N 0.602 119.191 118.700 -0.186 0.000 2.142 116 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 116 N C 1.655 176.968 175.510 -0.327 0.000 1.023 116 N CA 1.267 54.196 53.050 -0.202 0.000 0.852 116 N CB -0.379 38.015 38.487 -0.155 0.000 0.998 116 N HN 0.142 nan 8.380 nan 0.000 0.424 117 A N 0.995 123.521 122.820 -0.491 0.000 1.902 117 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 117 A C 2.354 179.494 177.584 -0.740 0.000 1.181 117 A CA 1.909 53.419 52.037 -0.878 0.000 0.623 117 A CB -0.882 17.210 19.000 -1.514 0.000 0.818 117 A HN 0.304 nan 8.150 nan 0.000 0.443 118 A N -0.181 122.444 122.820 -0.325 0.000 1.908 118 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 118 A C 2.110 179.636 177.584 -0.097 0.000 1.181 118 A CA 1.975 53.964 52.037 -0.079 0.000 0.627 118 A CB -0.440 18.554 19.000 -0.011 0.000 0.818 118 A HN 0.545 nan 8.150 nan 0.000 0.445 119 K N -0.958 119.352 120.400 -0.151 0.000 2.097 119 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 119 K C 1.886 178.410 176.600 -0.126 0.000 1.050 119 K CA 1.226 57.449 56.287 -0.106 0.000 0.938 119 K CB -0.318 32.120 32.500 -0.103 0.000 0.718 119 K HN 0.386 nan 8.250 nan 0.000 0.442 120 L N 0.376 121.447 121.223 -0.254 0.000 2.042 120 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 120 L C 1.749 178.533 176.870 -0.144 0.000 1.076 120 L CA 1.788 56.468 54.840 -0.267 0.000 0.749 120 L CB -0.391 41.383 42.059 -0.476 0.000 0.893 120 L HN 0.026 nan 8.230 nan 0.000 0.432 121 F N -0.597 119.331 119.950 -0.036 0.000 2.206 121 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 121 F C 2.512 178.302 175.800 -0.018 0.000 1.090 121 F CA 1.359 59.346 58.000 -0.022 0.000 1.323 121 F CB -1.776 37.221 39.000 -0.006 0.000 1.028 121 F HN 0.012 nan 8.300 nan 0.000 0.492 122 T N 0.159 114.801 114.554 0.148 0.000 2.720 122 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 122 T C 2.295 177.023 174.700 0.047 0.000 1.037 122 T CA 1.404 63.551 62.100 0.079 0.000 1.144 122 T CB -0.649 68.247 68.868 0.047 0.000 0.864 122 T HN 0.272 nan 8.240 nan 0.000 0.444 123 A N 1.440 124.278 122.820 0.029 0.000 2.019 123 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 123 A C 2.088 179.688 177.584 0.027 0.000 1.164 123 A CA 1.120 53.166 52.037 0.015 0.000 0.644 123 A CB -0.190 18.808 19.000 -0.004 0.000 0.805 123 A HN 0.236 nan 8.150 nan 0.000 0.449 124 K N -1.218 119.213 120.400 0.053 0.000 2.444 124 K HA 0.165 4.485 4.320 -0.000 0.000 0.193 124 K C 1.080 177.703 176.600 0.038 0.000 1.024 124 K CA 0.725 57.043 56.287 0.051 0.000 1.077 124 K CB -0.090 32.459 32.500 0.081 0.000 0.833 124 K HN 0.778 nan 8.250 nan 0.000 0.517 125 G N 1.002 109.822 108.800 0.032 0.000 2.141 125 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 125 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 125 G C 0.273 175.170 174.900 -0.006 0.000 0.984 125 G CA 0.184 45.291 45.100 0.010 0.000 0.660 125 G HN 0.518 nan 8.290 nan 0.000 0.525 126 A N -0.256 122.574 122.820 0.017 0.000 2.304 126 A HA 0.734 5.054 4.320 -0.000 0.000 0.271 126 A C 0.433 177.999 177.584 -0.031 0.000 1.091 126 A CA -0.062 51.964 52.037 -0.019 0.000 0.812 126 A CB 0.528 19.533 19.000 0.008 0.000 1.056 126 A HN 0.377 nan 8.150 nan 0.000 0.489 127 K N 1.050 121.377 120.400 -0.122 0.000 2.264 127 K HA 0.460 4.780 4.320 -0.000 0.000 0.277 127 K C -1.158 175.488 176.600 0.077 0.000 1.067 127 K CA -0.267 55.975 56.287 -0.075 0.000 0.900 127 K CB 1.411 33.747 32.500 -0.273 0.000 1.124 127 K HN 0.369 nan 8.250 nan 0.000 0.469 128 V N 5.373 125.364 119.914 0.128 0.000 2.439 128 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 128 V C -0.003 176.213 176.094 0.203 0.000 1.039 128 V CA -0.690 61.720 62.300 0.182 0.000 0.913 128 V CB 1.034 32.982 31.823 0.209 0.000 0.983 128 V HN 0.623 nan 8.190 nan 0.000 0.460 129 I N 5.884 126.592 120.570 0.231 0.000 2.382 129 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 129 I C -0.478 175.797 176.117 0.263 0.000 1.007 129 I CA -0.281 61.165 61.300 0.244 0.000 1.142 129 I CB 1.421 39.584 38.000 0.271 0.000 1.289 129 I HN 0.348 nan 8.210 nan 0.000 0.453 130 L N 5.236 126.627 121.223 0.281 0.000 2.276 130 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 130 L C 0.307 177.408 176.870 0.384 0.000 1.061 130 L CA -0.132 54.907 54.840 0.331 0.000 0.807 130 L CB 1.384 43.638 42.059 0.325 0.000 1.177 130 L HN 0.542 nan 8.230 nan 0.000 0.429 131 S N 1.706 117.634 115.700 0.380 0.000 2.502 131 S HA 0.458 4.928 4.470 -0.000 0.000 0.304 131 S C -0.099 174.766 174.600 0.440 0.000 1.097 131 S CA -0.762 57.654 58.200 0.360 0.000 1.045 131 S CB 1.393 64.848 63.200 0.425 0.000 1.019 131 S HN 0.675 nan 8.310 nan 0.000 0.481 132 S N 4.163 120.134 115.700 0.452 0.000 2.572 132 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 132 S C 0.284 175.127 174.600 0.405 0.000 1.341 132 S CA -0.647 57.841 58.200 0.481 0.000 1.043 132 S CB 0.064 63.562 63.200 0.497 0.000 0.887 132 S HN 0.889 nan 8.310 nan 0.000 0.516 133 Q N 1.175 121.185 119.800 0.351 0.000 2.428 133 Q HA 0.279 4.619 4.340 -0.000 0.000 0.276 133 Q C 0.265 176.424 176.000 0.265 0.000 1.059 133 Q CA -0.310 55.648 55.803 0.258 0.000 0.923 133 Q CB -0.255 28.526 28.738 0.071 0.000 1.283 133 Q HN 0.780 nan 8.270 nan 0.000 0.447 134 T N -0.803 113.835 114.554 0.141 0.000 2.860 134 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 134 T C -2.221 172.515 174.700 0.060 0.000 1.045 134 T CA -1.618 60.468 62.100 -0.023 0.000 1.071 134 T CB 0.677 69.525 68.868 -0.034 0.000 0.985 134 T HN 0.579 nan 8.240 nan 0.000 0.537 135 P HA 0.262 nan 4.420 nan 0.000 0.279 135 P C -0.408 176.935 177.300 0.071 0.000 1.239 135 P CA -0.658 62.146 63.100 -0.494 0.000 0.789 135 P CB 0.492 31.529 31.700 -1.106 0.000 0.933 136 N N 1.758 120.528 118.700 0.117 0.000 2.344 136 N HA -0.044 4.696 4.740 -0.000 0.000 0.236 136 N C 0.672 175.997 175.510 -0.308 0.000 1.279 136 N CA 0.245 53.253 53.050 -0.071 0.000 0.882 136 N CB -0.406 37.895 38.487 -0.311 0.000 1.110 136 N HN 0.429 nan 8.380 nan 0.000 0.436 137 N N 2.244 120.475 118.700 -0.782 0.000 2.332 137 N HA -0.064 4.676 4.740 -0.000 0.000 0.274 137 N C -1.720 173.544 175.510 -0.411 0.000 1.351 137 N CA -0.843 51.632 53.050 -0.958 0.000 0.875 137 N CB 0.422 38.116 38.487 -1.323 0.000 1.140 137 N HN 0.380 nan 8.380 nan 0.000 0.489 138 P HA 0.035 nan 4.420 nan 0.000 0.249 138 P C 0.188 177.224 177.300 -0.439 0.000 1.229 138 P CA 0.630 63.476 63.100 -0.423 0.000 0.788 138 P CB -0.085 31.284 31.700 -0.552 0.000 1.072 139 W N 0.334 121.541 121.300 -0.156 0.000 3.123 139 W HA 0.287 4.947 4.660 -0.000 0.000 0.383 139 W C 1.956 178.416 176.519 -0.098 0.000 1.102 139 W CA -0.314 56.986 57.345 -0.076 0.000 1.865 139 W CB 0.169 29.607 29.460 -0.036 0.000 1.111 139 W HN 0.013 nan 8.180 nan 0.000 0.621 140 E N 0.412 120.630 120.200 0.031 0.000 2.160 140 E HA -0.238 4.111 4.350 -0.000 0.000 0.195 140 E C 2.066 178.692 176.600 0.044 0.000 0.991 140 E CA 1.931 58.340 56.400 0.015 0.000 0.810 140 E CB 0.146 29.831 29.700 -0.025 0.000 0.742 140 E HN 0.217 nan 8.360 nan 0.000 0.466 141 T N -4.009 110.567 114.554 0.037 0.000 3.100 141 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 141 T C 1.402 176.155 174.700 0.088 0.000 1.118 141 T CA 0.616 62.740 62.100 0.039 0.000 1.058 141 T CB 0.660 69.529 68.868 0.001 0.000 0.953 141 T HN 0.327 nan 8.240 nan 0.000 0.515 142 G N 0.453 109.358 108.800 0.176 0.000 2.217 142 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 142 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 142 G C 0.180 175.300 174.900 0.367 0.000 0.990 142 G CA 0.137 45.382 45.100 0.242 0.000 0.627 142 G HN 0.777 nan 8.290 nan 0.000 0.522 143 T N 0.763 115.454 114.554 0.229 0.000 2.861 143 T HA 0.527 4.877 4.350 -0.000 0.000 0.287 143 T C -0.661 173.906 174.700 -0.222 0.000 1.003 143 T CA -0.484 61.679 62.100 0.105 0.000 0.977 143 T CB 1.930 70.820 68.868 0.037 0.000 0.996 143 T HN 0.524 nan 8.240 nan 0.000 0.448 144 F N 4.175 123.657 119.950 -0.780 0.000 2.543 144 F HA 0.449 4.976 4.527 -0.000 0.000 0.375 144 F C -0.468 175.028 175.800 -0.507 0.000 1.075 144 F CA -0.164 57.168 58.000 -1.114 0.000 1.225 144 F CB 0.330 38.566 39.000 -1.273 0.000 1.099 144 F HN 0.216 nan 8.300 nan 0.000 0.561 145 V N 6.438 125.683 119.914 -1.114 0.000 2.444 145 V HA 0.236 4.355 4.120 -0.000 0.000 0.294 145 V C -0.546 175.019 176.094 -0.882 0.000 1.022 145 V CA -1.026 60.840 62.300 -0.725 0.000 0.850 145 V CB 1.551 33.131 31.823 -0.406 0.000 0.992 145 V HN 0.718 nan 8.190 nan 0.000 0.426 146 N N 2.902 121.288 118.700 -0.524 0.000 2.485 146 N HA 0.282 5.022 4.740 -0.000 0.000 0.243 146 N C -0.557 174.947 175.510 -0.009 0.000 0.987 146 N CA -0.085 52.852 53.050 -0.188 0.000 0.940 146 N CB 1.408 39.944 38.487 0.083 0.000 1.122 146 N HN 0.577 nan 8.380 nan 0.000 0.509 147 S N 4.578 120.334 115.700 0.094 0.000 2.060 147 S HA 0.329 4.798 4.470 -0.000 0.000 0.156 147 S C -2.510 172.077 174.600 -0.021 0.000 1.690 147 S CA -0.870 57.340 58.200 0.017 0.000 1.238 147 S CB 0.813 63.990 63.200 -0.037 0.000 1.150 147 S HN 0.508 nan 8.310 nan 0.000 0.437 148 P HA 0.135 nan 4.420 nan 0.000 0.268 148 P C 0.514 177.375 177.300 -0.733 0.000 1.205 148 P CA -0.032 62.396 63.100 -1.121 0.000 0.771 148 P CB 0.244 31.331 31.700 -1.021 0.000 0.858 149 T N -0.816 113.250 114.554 -0.814 0.000 2.816 149 T HA 0.201 4.551 4.350 -0.000 0.000 0.282 149 T C 1.440 175.737 174.700 -0.671 0.000 0.993 149 T CA -0.667 61.114 62.100 -0.531 0.000 0.994 149 T CB 0.695 69.390 68.868 -0.289 0.000 1.025 149 T HN 0.485 nan 8.240 nan 0.000 0.529 150 R N -0.245 119.743 120.500 -0.853 0.000 2.152 150 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 150 R C 1.429 176.900 176.300 -1.382 0.000 1.117 150 R CA 1.348 56.742 56.100 -1.175 0.000 0.981 150 R CB -0.830 28.629 30.300 -1.401 0.000 0.870 150 R HN 0.576 nan 8.270 nan 0.000 0.451 151 F N 1.075 120.554 119.950 -0.785 0.000 2.502 151 F HA 0.013 4.539 4.527 -0.000 0.000 0.298 151 F C 2.206 177.804 175.800 -0.335 0.000 1.111 151 F CA 0.241 57.792 58.000 -0.750 0.000 1.445 151 F CB -0.269 38.230 39.000 -0.836 0.000 1.081 151 F HN -0.199 nan 8.300 nan 0.000 0.558 152 V N -0.053 119.714 119.914 -0.244 0.000 2.229 152 V HA -0.245 3.875 4.120 -0.000 0.000 0.243 152 V C 2.574 178.664 176.094 -0.006 0.000 1.042 152 V CA 2.136 64.376 62.300 -0.100 0.000 1.000 152 V CB -0.481 31.093 31.823 -0.415 0.000 0.637 152 V HN 0.266 nan 8.190 nan 0.000 0.446 153 E N -0.678 119.447 120.200 -0.126 0.000 2.204 153 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 153 E C 2.189 178.855 176.600 0.110 0.000 0.989 153 E CA 1.113 57.482 56.400 -0.051 0.000 0.824 153 E CB -0.124 29.535 29.700 -0.069 0.000 0.756 153 E HN 0.666 nan 8.360 nan 0.000 0.477 154 Y N 0.402 120.688 120.300 -0.023 0.000 2.274 154 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 154 Y C 2.433 178.502 175.900 0.281 0.000 1.145 154 Y CA 0.674 58.851 58.100 0.128 0.000 1.203 154 Y CB -1.210 37.364 38.460 0.190 0.000 0.984 154 Y HN 0.099 nan 8.280 nan 0.000 0.533 155 A N -0.134 122.989 122.820 0.505 0.000 1.902 155 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 155 A C 2.287 179.928 177.584 0.096 0.000 1.181 155 A CA 1.729 54.032 52.037 0.444 0.000 0.623 155 A CB -0.683 18.671 19.000 0.591 0.000 0.818 155 A HN 0.485 nan 8.150 nan 0.000 0.443 156 E N -0.243 119.757 120.200 -0.333 0.000 2.072 156 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 156 E C 1.980 178.435 176.600 -0.242 0.000 0.985 156 E CA 1.108 57.046 56.400 -0.771 0.000 0.801 156 E CB -0.229 28.864 29.700 -1.012 0.000 0.750 156 E HN 0.602 nan 8.360 nan 0.000 0.452 157 L N 0.436 121.602 121.223 -0.094 0.000 2.012 157 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 157 L C 2.460 179.322 176.870 -0.013 0.000 1.073 157 L CA 1.879 56.696 54.840 -0.037 0.000 0.748 157 L CB -0.428 41.620 42.059 -0.018 0.000 0.891 157 L HN 0.228 nan 8.230 nan 0.000 0.431 158 A N -0.155 122.687 122.820 0.036 0.000 1.908 158 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 158 A C 2.447 180.053 177.584 0.036 0.000 1.181 158 A CA 1.885 53.942 52.037 0.034 0.000 0.627 158 A CB -1.061 17.976 19.000 0.060 0.000 0.818 158 A HN 0.648 nan 8.150 nan 0.000 0.445 159 A N -0.299 122.559 122.820 0.063 0.000 1.902 159 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 159 A C 1.932 179.549 177.584 0.055 0.000 1.181 159 A CA 1.710 53.803 52.037 0.094 0.000 0.623 159 A CB -0.534 18.571 19.000 0.175 0.000 0.818 159 A HN 0.645 nan 8.150 nan 0.000 0.443 160 E N -0.492 119.720 120.200 0.021 0.000 2.072 160 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 160 E C 1.965 178.568 176.600 0.005 0.000 0.985 160 E CA 1.263 57.670 56.400 0.012 0.000 0.801 160 E CB -0.233 29.461 29.700 -0.010 0.000 0.750 160 E HN 0.386 nan 8.360 nan 0.000 0.452 161 V N 1.039 120.949 119.914 -0.006 0.000 2.427 161 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 161 V C 2.104 178.191 176.094 -0.012 0.000 1.051 161 V CA 1.795 64.085 62.300 -0.016 0.000 1.048 161 V CB -0.395 31.410 31.823 -0.031 0.000 0.666 161 V HN 0.305 nan 8.190 nan 0.000 0.456 162 A N -0.671 122.147 122.820 -0.003 0.000 2.218 162 A HA 0.398 4.718 4.320 -0.000 0.000 0.209 162 A C 1.883 179.476 177.584 0.015 0.000 1.168 162 A CA 0.886 52.922 52.037 -0.002 0.000 0.804 162 A CB -0.419 18.580 19.000 -0.001 0.000 0.834 162 A HN 1.221 nan 8.150 nan 0.000 0.482 163 G N -0.540 108.275 108.800 0.025 0.000 2.246 163 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.273 163 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.273 163 G C 0.301 175.232 174.900 0.052 0.000 1.055 163 G CA 0.819 45.939 45.100 0.034 0.000 0.851 163 G HN 1.746 nan 8.290 nan 0.000 0.500 164 V N -4.518 115.439 119.914 0.072 0.000 3.204 164 V HA 0.896 5.015 4.120 -0.000 0.000 0.316 164 V C 0.368 176.540 176.094 0.129 0.000 1.160 164 V CA -1.395 60.965 62.300 0.099 0.000 1.044 164 V CB 1.649 33.539 31.823 0.112 0.000 1.136 164 V HN 0.271 nan 8.190 nan 0.000 0.455 165 E N 0.207 120.497 120.200 0.150 0.000 2.349 165 E HA 0.370 4.720 4.350 -0.000 0.000 0.265 165 E C -1.757 174.988 176.600 0.242 0.000 1.064 165 E CA -0.266 56.236 56.400 0.169 0.000 0.886 165 E CB 1.423 31.207 29.700 0.140 0.000 1.036 165 E HN 0.690 nan 8.360 nan 0.000 0.413 166 Y N 1.568 121.928 120.300 0.100 0.000 2.376 166 Y HA 0.404 4.953 4.550 -0.000 0.000 0.340 166 Y C -1.356 174.601 175.900 0.096 0.000 0.965 166 Y CA -0.880 57.292 58.100 0.119 0.000 1.078 166 Y CB 1.100 39.629 38.460 0.116 0.000 1.193 166 Y HN 0.210 nan 8.280 nan 0.000 0.452 167 V N 5.884 125.457 119.914 -0.569 0.000 2.444 167 V HA 0.194 4.314 4.120 -0.000 0.000 0.294 167 V C -0.758 174.850 176.094 -0.812 0.000 1.022 167 V CA -0.901 61.051 62.300 -0.581 0.000 0.850 167 V CB 1.600 33.218 31.823 -0.342 0.000 0.992 167 V HN 0.740 nan 8.190 nan 0.000 0.426 168 D N 2.570 122.611 120.400 -0.599 0.000 2.558 168 D HA 0.085 4.724 4.640 -0.000 0.000 0.221 168 D C 1.212 177.620 176.300 0.180 0.000 1.143 168 D CA 0.239 54.149 54.000 -0.150 0.000 1.010 168 D CB -0.050 40.843 40.800 0.156 0.000 1.068 168 D HN 0.719 nan 8.370 nan 0.000 0.511 169 H N 2.597 121.689 119.070 0.037 0.000 2.353 169 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 169 H C 1.721 177.112 175.328 0.106 0.000 1.090 169 H CA 0.803 56.883 56.048 0.052 0.000 1.327 169 H CB 0.160 29.962 29.762 0.065 0.000 1.383 169 H HN 0.559 nan 8.280 nan 0.000 0.508 170 W N 1.576 122.917 121.300 0.068 0.000 2.301 170 W HA -0.246 4.414 4.660 -0.000 0.000 0.325 170 W C 2.116 178.631 176.519 -0.007 0.000 1.250 170 W CA 2.040 59.376 57.345 -0.016 0.000 1.261 170 W CB -0.666 28.814 29.460 0.033 0.000 1.157 170 W HN 0.177 nan 8.180 nan 0.000 0.473 171 S N -0.141 115.754 115.700 0.325 0.000 2.383 171 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 171 S C 1.489 176.031 174.600 -0.097 0.000 1.026 171 S CA 1.612 59.901 58.200 0.148 0.000 0.981 171 S CB -0.827 62.458 63.200 0.141 0.000 0.818 171 S HN 0.302 nan 8.310 nan 0.000 0.472 172 Y N 1.178 121.457 120.300 -0.035 0.000 2.242 172 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 172 Y C 2.421 178.217 175.900 -0.175 0.000 1.137 172 Y CA 0.575 58.625 58.100 -0.083 0.000 1.181 172 Y CB -0.545 37.866 38.460 -0.082 0.000 0.989 172 Y HN 0.047 nan 8.280 nan 0.000 0.527 173 V N -0.273 119.535 119.914 -0.175 0.000 2.307 173 V HA -0.265 3.854 4.120 -0.000 0.000 0.245 173 V C 1.833 177.605 176.094 -0.537 0.000 1.045 173 V CA 2.096 64.103 62.300 -0.490 0.000 1.024 173 V CB -0.492 30.901 31.823 -0.716 0.000 0.651 173 V HN 0.284 nan 8.190 nan 0.000 0.449 174 D N -0.387 119.758 120.400 -0.425 0.000 2.178 174 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 174 D C 2.429 178.739 176.300 0.017 0.000 0.980 174 D CA 1.527 55.445 54.000 -0.136 0.000 0.842 174 D CB -0.135 40.556 40.800 -0.182 0.000 0.948 174 D HN 0.383 nan 8.370 nan 0.000 0.472 175 S N -0.287 115.358 115.700 -0.092 0.000 2.348 175 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 175 S C 1.952 176.518 174.600 -0.058 0.000 1.033 175 S CA 0.765 58.900 58.200 -0.108 0.000 1.010 175 S CB -0.278 62.816 63.200 -0.176 0.000 0.891 175 S HN 0.190 nan 8.310 nan 0.000 0.442 176 I N 0.732 121.284 120.570 -0.030 0.000 2.394 176 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 176 I C 1.753 178.000 176.117 0.217 0.000 1.136 176 I CA 1.224 62.558 61.300 0.057 0.000 1.425 176 I CB -0.597 37.430 38.000 0.045 0.000 1.079 176 I HN 0.334 nan 8.210 nan 0.000 0.425 177 Y N 0.857 121.237 120.300 0.133 0.000 2.181 177 Y HA -0.236 4.313 4.550 -0.000 0.000 0.288 177 Y C 2.621 178.723 175.900 0.335 0.000 1.146 177 Y CA 1.503 59.774 58.100 0.286 0.000 1.164 177 Y CB -1.093 37.588 38.460 0.369 0.000 0.982 177 Y HN 0.375 nan 8.280 nan 0.000 0.515 178 E N -0.560 119.720 120.200 0.134 0.000 2.085 178 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 178 E C 1.895 178.531 176.600 0.060 0.000 0.994 178 E CA 1.928 58.155 56.400 -0.289 0.000 0.801 178 E CB 0.050 29.152 29.700 -0.996 0.000 0.743 178 E HN 0.350 nan 8.360 nan 0.000 0.453 179 T N 1.034 115.607 114.554 0.033 0.000 2.777 179 T HA -0.088 4.261 4.350 -0.000 0.000 0.266 179 T C 1.819 176.550 174.700 0.052 0.000 1.040 179 T CA 0.962 63.082 62.100 0.034 0.000 1.141 179 T CB -0.099 68.782 68.868 0.022 0.000 0.868 179 T HN 0.152 nan 8.240 nan 0.000 0.444 180 L N 0.286 121.569 121.223 0.100 0.000 2.156 180 L HA 0.197 4.537 4.340 -0.000 0.000 0.208 180 L C 1.543 178.337 176.870 -0.126 0.000 1.095 180 L CA 0.459 55.317 54.840 0.029 0.000 0.770 180 L CB -0.953 41.171 42.059 0.108 0.000 0.914 180 L HN 0.517 nan 8.230 nan 0.000 0.439 181 G N -0.035 108.661 108.800 -0.173 0.000 2.710 181 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.668 181 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.668 181 G C 0.104 174.213 174.900 -1.319 0.000 1.320 181 G CA 0.061 44.762 45.100 -0.665 0.000 0.860 181 G HN 0.215 nan 8.290 nan 0.000 0.538 182 N N -0.034 117.593 118.700 -1.789 0.000 2.025 182 N HA 0.033 4.773 4.740 -0.000 0.000 0.194 182 N C 2.761 177.875 175.510 -0.660 0.000 1.044 182 N CA 3.603 55.797 53.050 -1.427 0.000 0.851 182 N CB -0.391 37.567 38.487 -0.880 0.000 1.036 182 N HN 1.406 nan 8.380 nan 0.000 0.422 183 A N -0.831 121.706 122.820 -0.472 0.000 1.873 183 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 183 A C 2.353 179.734 177.584 -0.339 0.000 1.186 183 A CA 2.104 53.958 52.037 -0.305 0.000 0.616 183 A CB -1.261 17.605 19.000 -0.224 0.000 0.823 183 A HN 0.458 nan 8.150 nan 0.000 0.442 184 T N -0.336 113.975 114.554 -0.405 0.000 2.674 184 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 184 T C 1.890 176.104 174.700 -0.810 0.000 1.039 184 T CA 1.738 63.542 62.100 -0.493 0.000 1.150 184 T CB -0.421 68.225 68.868 -0.371 0.000 0.864 184 T HN 0.142 nan 8.240 nan 0.000 0.427 185 V N 2.450 121.959 119.914 -0.675 0.000 2.427 185 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 185 V C 2.441 178.375 176.094 -0.267 0.000 1.051 185 V CA 1.210 63.138 62.300 -0.620 0.000 1.048 185 V CB -0.588 31.064 31.823 -0.286 0.000 0.666 185 V HN 0.469 nan 8.190 nan 0.000 0.456 186 N N 0.990 119.584 118.700 -0.177 0.000 2.205 186 N HA -0.150 4.589 4.740 -0.000 0.000 0.186 186 N C 2.124 177.642 175.510 0.013 0.000 1.015 186 N CA 1.831 54.881 53.050 0.000 0.000 0.862 186 N CB -0.215 38.250 38.487 -0.037 0.000 0.986 186 N HN 0.653 nan 8.380 nan 0.000 0.429 187 S N -0.158 115.452 115.700 -0.150 0.000 2.474 187 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 187 S C 1.411 176.033 174.600 0.036 0.000 0.997 187 S CA 0.515 58.666 58.200 -0.081 0.000 0.949 187 S CB -0.431 62.693 63.200 -0.127 0.000 0.766 187 S HN 0.251 nan 8.310 nan 0.000 0.517 188 Y N 0.485 120.745 120.300 -0.068 0.000 2.546 188 Y HA 0.392 4.942 4.550 -0.000 0.000 0.287 188 Y C 0.097 175.708 175.900 -0.480 0.000 1.158 188 Y CA -1.399 56.531 58.100 -0.283 0.000 1.307 188 Y CB -0.681 37.516 38.460 -0.438 0.000 1.036 188 Y HN 0.302 nan 8.280 nan 0.000 0.532 189 F N 1.424 121.450 119.950 0.126 0.000 2.449 189 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 189 F C -1.718 174.128 175.800 0.077 0.000 1.245 189 F CA -2.059 56.003 58.000 0.103 0.000 1.193 189 F CB 0.884 39.935 39.000 0.085 0.000 1.425 189 F HN -0.147 nan 8.300 nan 0.000 0.544 190 P HA 0.036 nan 4.420 nan 0.000 0.231 190 P C 1.111 178.481 177.300 0.118 0.000 1.168 190 P CA 1.103 64.273 63.100 0.117 0.000 0.779 190 P CB 0.771 32.518 31.700 0.077 0.000 0.844 191 I N -0.684 119.980 120.570 0.157 0.000 3.098 191 I HA 0.084 4.253 4.170 -0.000 0.000 0.241 191 I C 1.044 177.234 176.117 0.122 0.000 1.081 191 I CA 0.312 61.703 61.300 0.151 0.000 1.487 191 I CB -0.473 37.665 38.000 0.231 0.000 1.366 191 I HN 0.065 nan 8.210 nan 0.000 0.463 192 N N 0.073 118.852 118.700 0.133 0.000 3.343 192 N HA 0.094 4.833 4.740 -0.000 0.000 0.330 192 N C 0.066 175.650 175.510 0.123 0.000 1.560 192 N CA -0.654 52.402 53.050 0.010 0.000 0.752 192 N CB -0.008 38.427 38.487 -0.087 0.000 1.863 192 N HN 0.298 nan 8.380 nan 0.000 0.636 193 H N -3.371 115.700 119.070 0.003 0.000 2.536 193 H HA 0.366 4.922 4.556 -0.000 0.000 0.276 193 H C -0.301 175.005 175.328 -0.036 0.000 1.019 193 H CA -0.068 55.918 56.048 -0.104 0.000 1.159 193 H CB -0.053 29.597 29.762 -0.188 0.000 1.373 193 H HN 0.451 nan 8.280 nan 0.000 0.584 194 T N -0.584 114.146 114.554 0.292 0.000 3.114 194 T HA 0.030 4.380 4.350 -0.000 0.000 0.240 194 T C 0.483 175.275 174.700 0.154 0.000 0.983 194 T CA -0.169 61.998 62.100 0.111 0.000 1.151 194 T CB 0.088 68.849 68.868 -0.178 0.000 0.974 194 T HN 0.431 nan 8.240 nan 0.000 0.442 195 H N 2.995 122.191 119.070 0.211 0.000 2.707 195 H HA 0.367 4.923 4.556 -0.000 0.000 0.359 195 H C 0.483 175.806 175.328 -0.008 0.000 1.113 195 H CA 0.294 56.395 56.048 0.087 0.000 1.422 195 H CB 0.278 30.077 29.762 0.061 0.000 1.443 195 H HN 0.310 nan 8.280 nan 0.000 0.591 196 T N -1.000 113.562 114.554 0.012 0.000 2.855 196 T HA 0.403 4.753 4.350 -0.000 0.000 0.281 196 T C 0.518 175.146 174.700 -0.120 0.000 1.007 196 T CA -1.061 60.897 62.100 -0.237 0.000 1.009 196 T CB 1.303 70.019 68.868 -0.252 0.000 0.983 196 T HN 0.601 nan 8.240 nan 0.000 0.455 197 S N 2.267 117.877 115.700 -0.150 0.000 2.587 197 S HA 0.176 4.645 4.470 -0.000 0.000 0.260 197 S C -1.636 172.895 174.600 -0.115 0.000 1.353 197 S CA -0.819 57.334 58.200 -0.078 0.000 0.995 197 S CB -0.154 63.027 63.200 -0.032 0.000 0.912 197 S HN 0.527 nan 8.310 nan 0.000 0.568 198 P HA -0.076 nan 4.420 nan 0.000 0.216 198 P C 1.639 178.760 177.300 -0.298 0.000 1.153 198 P CA 2.042 65.097 63.100 -0.074 0.000 0.858 198 P CB -0.326 31.404 31.700 0.051 0.000 0.789 199 A N -0.269 122.400 122.820 -0.252 0.000 1.902 199 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 199 A C 2.498 179.667 177.584 -0.693 0.000 1.181 199 A CA 2.097 53.924 52.037 -0.349 0.000 0.623 199 A CB -1.873 17.049 19.000 -0.130 0.000 0.818 199 A HN 0.288 nan 8.150 nan 0.000 0.443 200 G N -0.629 107.645 108.800 -0.878 0.000 2.408 200 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 200 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 200 G C 1.730 176.329 174.900 -0.502 0.000 1.150 200 G CA 1.314 45.755 45.100 -1.099 0.000 0.776 200 G HN 0.786 nan 8.290 nan 0.000 0.542 201 A N 0.806 123.412 122.820 -0.357 0.000 1.940 201 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 201 A C 2.144 179.551 177.584 -0.295 0.000 1.176 201 A CA 2.100 54.034 52.037 -0.172 0.000 0.631 201 A CB -0.459 18.537 19.000 -0.008 0.000 0.814 201 A HN 0.508 nan 8.150 nan 0.000 0.446 202 E N -0.244 119.545 120.200 -0.685 0.000 2.047 202 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 202 E C 1.871 178.321 176.600 -0.251 0.000 0.987 202 E CA 1.400 57.452 56.400 -0.580 0.000 0.799 202 E CB -0.161 29.147 29.700 -0.653 0.000 0.752 202 E HN 0.293 nan 8.360 nan 0.000 0.449 203 V N 0.700 120.452 119.914 -0.270 0.000 2.332 203 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 203 V C 2.448 178.470 176.094 -0.119 0.000 1.055 203 V CA 1.588 63.802 62.300 -0.144 0.000 1.038 203 V CB -0.331 31.431 31.823 -0.101 0.000 0.651 203 V HN 0.236 nan 8.190 nan 0.000 0.450 204 V N 0.044 119.879 119.914 -0.132 0.000 2.343 204 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 204 V C 2.665 178.691 176.094 -0.114 0.000 1.051 204 V CA 2.022 64.236 62.300 -0.144 0.000 1.036 204 V CB -1.064 30.688 31.823 -0.118 0.000 0.654 204 V HN 0.574 nan 8.190 nan 0.000 0.451 205 A N -0.503 122.304 122.820 -0.023 0.000 1.877 205 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 205 A C 2.185 179.694 177.584 -0.125 0.000 1.186 205 A CA 1.636 53.697 52.037 0.040 0.000 0.620 205 A CB -0.436 18.755 19.000 0.318 0.000 0.822 205 A HN 0.534 nan 8.150 nan 0.000 0.443 206 E N -0.123 119.995 120.200 -0.137 0.000 2.153 206 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 206 E C 2.228 178.663 176.600 -0.275 0.000 0.988 206 E CA 1.092 57.353 56.400 -0.232 0.000 0.811 206 E CB -0.389 29.257 29.700 -0.090 0.000 0.746 206 E HN 0.607 nan 8.360 nan 0.000 0.466 207 A N 0.618 123.333 122.820 -0.176 0.000 1.968 207 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 207 A C 1.965 179.388 177.584 -0.267 0.000 1.169 207 A CA 0.648 52.608 52.037 -0.128 0.000 0.638 207 A CB -0.618 18.354 19.000 -0.047 0.000 0.812 207 A HN 0.253 nan 8.150 nan 0.000 0.446 208 F N 0.675 120.257 119.950 -0.613 0.000 2.102 208 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 208 F C 1.853 177.237 175.800 -0.694 0.000 1.105 208 F CA 1.702 59.138 58.000 -0.939 0.000 1.239 208 F CB -0.234 37.888 39.000 -1.463 0.000 0.991 208 F HN 0.139 nan 8.300 nan 0.000 0.474 209 L N 0.031 120.876 121.223 -0.630 0.000 2.046 209 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 209 L C 2.449 178.773 176.870 -0.910 0.000 1.077 209 L CA 1.565 55.856 54.840 -0.915 0.000 0.747 209 L CB -0.730 40.442 42.059 -1.479 0.000 0.896 209 L HN 0.067 nan 8.230 nan 0.000 0.432 210 K N 0.650 120.614 120.400 -0.728 0.000 2.032 210 K HA -0.169 4.150 4.320 -0.000 0.000 0.209 210 K C 2.067 178.284 176.600 -0.638 0.000 1.048 210 K CA 1.655 57.709 56.287 -0.388 0.000 0.927 210 K CB -0.413 32.005 32.500 -0.136 0.000 0.712 210 K HN 0.236 nan 8.250 nan 0.000 0.441 211 A N -0.003 122.185 122.820 -1.053 0.000 1.908 211 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 211 A C 2.344 179.421 177.584 -0.846 0.000 1.181 211 A CA 1.941 53.117 52.037 -1.434 0.000 0.627 211 A CB -0.847 17.395 19.000 -1.263 0.000 0.818 211 A HN 0.140 nan 8.150 nan 0.000 0.445 212 V N -0.465 118.973 119.914 -0.794 0.000 2.295 212 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 212 V C 2.594 178.495 176.094 -0.322 0.000 1.049 212 V CA 2.040 64.007 62.300 -0.555 0.000 1.024 212 V CB -0.768 30.706 31.823 -0.581 0.000 0.648 212 V HN 0.382 nan 8.190 nan 0.000 0.447 213 V N -0.939 118.820 119.914 -0.259 0.000 2.287 213 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 213 V C 2.472 178.506 176.094 -0.100 0.000 1.053 213 V CA 2.452 64.692 62.300 -0.100 0.000 1.027 213 V CB -0.695 31.141 31.823 0.022 0.000 0.646 213 V HN 0.662 nan 8.190 nan 0.000 0.447 214 c N -1.002 117.508 118.600 -0.150 0.000 2.446 214 c HA -0.075 4.494 4.570 -0.000 0.000 0.279 214 c C 2.936 176.995 174.090 -0.052 0.000 1.366 214 c CA 1.488 57.781 56.329 -0.060 0.000 1.763 214 c CB -0.925 41.593 42.510 0.014 0.000 1.929 214 c HN 0.662 nan 8.230 nan 0.000 0.509 215 T N -1.262 113.215 114.554 -0.128 0.000 3.057 215 T HA 0.260 4.610 4.350 -0.000 0.000 0.254 215 T C 1.366 176.034 174.700 -0.054 0.000 1.094 215 T CA 1.531 63.585 62.100 -0.077 0.000 1.088 215 T CB -0.282 68.523 68.868 -0.104 0.000 0.934 215 T HN 0.770 nan 8.240 nan 0.000 0.497 216 G N 1.844 110.602 108.800 -0.070 0.000 2.160 216 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 216 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 216 G C 0.151 175.032 174.900 -0.031 0.000 1.022 216 G CA 0.318 45.396 45.100 -0.037 0.000 0.741 216 G HN 0.657 nan 8.290 nan 0.000 0.508 217 T N 1.067 115.578 114.554 -0.071 0.000 2.937 217 T HA 0.342 4.692 4.350 -0.000 0.000 0.316 217 T C 2.059 176.762 174.700 0.005 0.000 1.079 217 T CA 0.713 62.787 62.100 -0.044 0.000 1.131 217 T CB 1.188 69.979 68.868 -0.128 0.000 1.000 217 T HN 1.200 nan 8.240 nan 0.000 0.549 218 S N 2.307 118.056 115.700 0.082 0.000 2.392 218 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 218 S C 1.932 176.626 174.600 0.158 0.000 1.041 218 S CA 1.001 59.296 58.200 0.159 0.000 1.026 218 S CB -0.659 62.703 63.200 0.270 0.000 0.845 218 S HN 0.517 nan 8.310 nan 0.000 0.465 219 L N 1.800 123.036 121.223 0.023 0.000 2.261 219 L HA 0.019 4.359 4.340 -0.000 0.000 0.216 219 L C 2.424 179.202 176.870 -0.154 0.000 1.114 219 L CA 1.627 56.291 54.840 -0.292 0.000 0.777 219 L CB -0.674 41.195 42.059 -0.317 0.000 0.910 219 L HN 0.323 nan 8.230 nan 0.000 0.440 220 K N -0.814 119.545 120.400 -0.069 0.000 2.152 220 K HA -0.202 4.117 4.320 -0.000 0.000 0.206 220 K C 2.198 178.799 176.600 0.002 0.000 1.048 220 K CA 1.401 57.667 56.287 -0.034 0.000 0.933 220 K CB -0.129 32.355 32.500 -0.026 0.000 0.721 220 K HN 0.626 nan 8.250 nan 0.000 0.447 221 S N -0.089 115.627 115.700 0.027 0.000 2.440 221 S HA -0.105 4.365 4.470 -0.000 0.000 0.238 221 S C 1.628 176.256 174.600 0.047 0.000 1.010 221 S CA 1.164 59.397 58.200 0.056 0.000 0.972 221 S CB -0.287 62.976 63.200 0.105 0.000 0.774 221 S HN 0.225 nan 8.310 nan 0.000 0.501 222 V N -1.736 118.182 119.914 0.008 0.000 3.427 222 V HA 0.494 4.614 4.120 -0.000 0.000 0.305 222 V C 0.345 176.447 176.094 0.013 0.000 1.412 222 V CA -0.671 61.633 62.300 0.007 0.000 1.086 222 V CB -0.828 30.985 31.823 -0.018 0.000 0.964 222 V HN 0.359 nan 8.190 nan 0.000 0.439 223 L N 2.150 123.391 121.223 0.031 0.000 2.456 223 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 223 L C 1.738 178.662 176.870 0.090 0.000 1.189 223 L CA 0.822 55.717 54.840 0.093 0.000 0.846 223 L CB 1.324 43.458 42.059 0.125 0.000 1.111 223 L HN 0.500 nan 8.230 nan 0.000 0.475 224 T N -2.993 111.634 114.554 0.121 0.000 3.069 224 T HA 0.102 4.452 4.350 -0.000 0.000 0.252 224 T C 0.465 175.210 174.700 0.074 0.000 1.053 224 T CA -0.054 62.092 62.100 0.077 0.000 0.964 224 T CB 0.240 69.136 68.868 0.048 0.000 1.005 224 T HN 0.610 nan 8.240 nan 0.000 0.532 225 T N 0.797 115.411 114.554 0.100 0.000 2.840 225 T HA 0.471 4.821 4.350 -0.000 0.000 0.317 225 T C 0.155 174.812 174.700 -0.071 0.000 1.401 225 T CA 0.048 62.137 62.100 -0.018 0.000 1.028 225 T CB 1.741 70.567 68.868 -0.070 0.000 1.317 225 T HN 0.137 nan 8.240 nan 0.000 0.495 226 T N -0.316 114.133 114.554 -0.174 0.000 3.085 226 T HA 0.317 4.667 4.350 -0.000 0.000 0.264 226 T C 0.291 174.732 174.700 -0.431 0.000 1.019 226 T CA -0.295 61.723 62.100 -0.138 0.000 0.910 226 T CB 0.067 68.924 68.868 -0.018 0.000 1.059 226 T HN 0.361 nan 8.240 nan 0.000 0.542 227 S N 2.312 117.588 115.700 -0.708 0.000 2.473 227 S HA 0.596 5.066 4.470 -0.000 0.000 0.312 227 S C -1.085 173.012 174.600 -0.837 0.000 1.087 227 S CA -0.646 57.225 58.200 -0.549 0.000 1.077 227 S CB -0.584 62.421 63.200 -0.325 0.000 1.065 227 S HN 0.397 nan 8.310 nan 0.000 0.510 228 F N 1.388 121.298 119.950 -0.067 0.000 2.563 228 F HA 0.363 4.890 4.527 -0.000 0.000 0.316 228 F C 0.544 176.312 175.800 -0.053 0.000 1.076 228 F CA -1.602 56.343 58.000 -0.092 0.000 0.921 228 F CB 1.107 40.030 39.000 -0.128 0.000 1.209 228 F HN 0.449 nan 8.300 nan 0.000 0.462 229 E N 1.177 121.456 120.200 0.131 0.000 2.425 229 E HA 0.493 4.842 4.350 -0.000 0.000 0.258 229 E C 0.451 177.107 176.600 0.093 0.000 1.151 229 E CA 0.050 56.498 56.400 0.080 0.000 0.958 229 E CB 0.566 30.304 29.700 0.063 0.000 0.968 229 E HN 1.005 nan 8.360 nan 0.000 0.451 230 G N 0.433 109.274 108.800 0.069 0.000 2.610 230 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.304 230 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.304 230 G C -0.380 174.562 174.900 0.071 0.000 1.309 230 G CA -0.360 44.781 45.100 0.069 0.000 0.906 230 G HN 1.225 nan 8.290 nan 0.000 0.521 231 T N -2.904 111.690 114.554 0.068 0.000 2.907 231 T HA 0.608 4.958 4.350 -0.000 0.000 0.292 231 T C 0.273 175.041 174.700 0.113 0.000 1.043 231 T CA -0.054 62.083 62.100 0.062 0.000 1.003 231 T CB 1.534 70.410 68.868 0.014 0.000 1.084 231 T HN 1.398 nan 8.240 nan 0.000 0.483 232 c N 2.685 121.358 118.600 0.121 0.000 2.637 232 c HA 0.509 5.079 4.570 -0.000 0.000 0.418 232 c C 0.843 174.966 174.090 0.056 0.000 1.319 232 c CA -0.701 55.734 56.329 0.176 0.000 1.949 232 c CB -1.422 41.163 42.510 0.125 0.000 2.639 232 c HN 0.726 nan 8.230 nan 0.000 0.594 233 L N 0.000 121.234 121.223 0.018 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 233 L CB 0.000 41.813 42.059 -0.410 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502