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 2f16_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.963 174.900 0.104 0.000 0.946 5 G CA 0.000 45.145 45.100 0.075 0.000 0.502 6 T N -4.408 110.097 114.554 -0.083 0.000 2.696 6 T HA 0.686 5.036 4.350 0.000 0.000 0.291 6 T C 0.957 175.472 174.700 -0.308 0.000 1.095 6 T CA 0.569 62.612 62.100 -0.096 0.000 1.026 6 T CB 1.427 70.271 68.868 -0.040 0.000 1.390 6 T HN 2.604 nan 8.240 nan 0.000 0.513 7 G N -0.679 107.997 108.800 -0.207 0.000 2.195 7 G HA2 -0.267 3.693 3.960 0.000 0.000 0.224 7 G HA3 -0.267 3.693 3.960 0.000 0.000 0.224 7 G C 0.579 175.363 174.900 -0.192 0.000 0.990 7 G CA 0.338 45.316 45.100 -0.203 0.000 0.639 7 G HN 0.768 nan 8.290 nan 0.000 0.514 8 Y N 1.978 122.217 120.300 -0.101 0.000 2.556 8 Y HA -0.006 4.544 4.550 0.000 0.000 0.290 8 Y C 2.303 178.146 175.900 -0.096 0.000 1.149 8 Y CA 1.633 59.687 58.100 -0.077 0.000 1.329 8 Y CB 0.079 38.500 38.460 -0.064 0.000 0.975 8 Y HN 0.536 nan 8.280 nan 0.000 0.561 9 D N -1.218 119.152 120.400 -0.051 0.000 2.402 9 D HA 0.034 4.674 4.640 0.000 0.000 0.216 9 D C 0.981 177.280 176.300 -0.001 0.000 1.128 9 D CA 0.253 54.208 54.000 -0.074 0.000 0.833 9 D CB -0.466 40.230 40.800 -0.174 0.000 0.971 9 D HN 0.368 nan 8.370 nan 0.000 0.503 10 L N -0.802 120.420 121.223 -0.001 0.000 2.556 10 L HA 0.218 4.558 4.340 0.000 0.000 0.226 10 L C 0.870 177.740 176.870 0.001 0.000 1.089 10 L CA 0.044 54.891 54.840 0.012 0.000 0.864 10 L CB 0.393 42.447 42.059 -0.009 0.000 1.067 10 L HN -0.125 nan 8.230 nan 0.000 0.477 11 S N -0.402 115.293 115.700 -0.009 0.000 2.500 11 S HA 0.231 4.701 4.470 0.000 0.000 0.301 11 S C 0.599 175.183 174.600 -0.028 0.000 1.092 11 S CA -0.632 57.559 58.200 -0.015 0.000 1.030 11 S CB 1.619 64.809 63.200 -0.016 0.000 1.031 11 S HN 0.106 nan 8.310 nan 0.000 0.483 12 N N 2.546 121.223 118.700 -0.039 0.000 2.058 12 N HA -0.129 4.611 4.740 0.000 0.000 0.191 12 N C 1.570 177.013 175.510 -0.111 0.000 1.037 12 N CA 2.281 55.292 53.050 -0.065 0.000 0.848 12 N CB -0.274 38.180 38.487 -0.055 0.000 1.021 12 N HN 0.581 nan 8.380 nan 0.000 0.422 13 S N -0.530 115.097 115.700 -0.121 0.000 2.701 13 S HA 0.164 4.634 4.470 0.000 0.000 0.220 13 S C 0.345 174.793 174.600 -0.254 0.000 0.954 13 S CA -0.554 57.518 58.200 -0.212 0.000 0.936 13 S CB -0.555 62.522 63.200 -0.206 0.000 0.777 13 S HN 0.031 nan 8.310 nan 0.000 0.518 14 V N 2.615 122.444 119.914 -0.141 0.000 2.530 14 V HA 0.329 4.449 4.120 0.000 0.000 0.282 14 V C -0.118 175.950 176.094 -0.044 0.000 1.048 14 V CA -0.554 61.719 62.300 -0.045 0.000 0.997 14 V CB -0.290 31.581 31.823 0.081 0.000 0.987 14 V HN 0.369 nan 8.190 nan 0.000 0.477 15 F N 3.381 123.380 119.950 0.082 0.000 2.410 15 F HA 0.380 4.907 4.527 -0.000 0.000 0.348 15 F C 1.078 176.893 175.800 0.024 0.000 1.106 15 F CA -0.117 57.908 58.000 0.041 0.000 1.163 15 F CB 1.345 40.347 39.000 0.005 0.000 1.129 15 F HN 0.628 nan 8.300 nan 0.000 0.516 16 S N 3.328 119.145 115.700 0.195 0.000 2.632 16 S HA 0.335 4.805 4.470 0.000 0.000 0.267 16 S C -2.100 172.345 174.600 -0.259 0.000 1.276 16 S CA -1.296 56.805 58.200 -0.165 0.000 0.998 16 S CB 1.062 64.411 63.200 0.248 0.000 0.953 16 S HN 0.386 nan 8.310 nan 0.000 0.547 17 P HA 0.119 nan 4.420 nan 0.000 0.247 17 P C 0.137 177.365 177.300 -0.120 0.000 1.215 17 P CA 0.953 63.892 63.100 -0.268 0.000 0.752 17 P CB -0.651 30.893 31.700 -0.260 0.000 0.927 18 G N -1.968 106.818 108.800 -0.023 0.000 2.687 18 G HA2 0.446 4.406 3.960 0.000 0.000 0.301 18 G HA3 0.446 4.406 3.960 0.000 0.000 0.301 18 G C 0.856 175.742 174.900 -0.024 0.000 1.416 18 G CA -0.104 44.980 45.100 -0.027 0.000 1.005 18 G HN 0.092 nan 8.290 nan 0.000 0.509 19 G N 1.450 110.235 108.800 -0.024 0.000 2.524 19 G HA2 -0.409 3.551 3.960 0.000 0.000 0.252 19 G HA3 -0.409 3.551 3.960 0.000 0.000 0.252 19 G C 1.140 176.144 174.900 0.173 0.000 0.990 19 G CA 1.989 47.086 45.100 -0.005 0.000 0.653 19 G HN 1.536 nan 8.290 nan 0.000 0.576 20 K N -3.253 117.185 120.400 0.063 0.000 8.086 20 K HA -0.234 4.086 4.320 0.000 0.000 0.197 20 K C 0.931 177.690 176.600 0.264 0.000 1.584 20 K CA 0.745 57.111 56.287 0.132 0.000 0.945 20 K CB -1.568 31.001 32.500 0.116 0.000 0.376 20 K HN 0.479 nan 8.250 nan 0.000 0.445 21 N N 0.487 119.091 118.700 -0.161 0.000 2.339 21 N HA -0.264 4.476 4.740 0.000 0.000 0.233 21 N C 0.833 176.305 175.510 -0.063 0.000 1.347 21 N CA 1.578 54.574 53.050 -0.090 0.000 0.817 21 N CB -0.564 37.886 38.487 -0.061 0.000 1.269 21 N HN 0.324 nan 8.380 nan 0.000 0.608 22 F N 0.106 119.932 119.950 -0.206 0.000 2.115 22 F HA -0.296 4.231 4.527 0.000 0.000 0.300 22 F C 2.528 177.911 175.800 -0.695 0.000 1.092 22 F CA 1.486 59.225 58.000 -0.435 0.000 1.245 22 F CB -0.216 38.500 39.000 -0.472 0.000 0.995 22 F HN 0.225 nan 8.300 nan 0.000 0.481 23 Q N 0.031 119.649 119.800 -0.303 0.000 2.135 23 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 23 Q C 2.587 178.528 176.000 -0.098 0.000 0.981 23 Q CA 1.425 57.095 55.803 -0.222 0.000 0.856 23 Q CB -0.801 27.881 28.738 -0.093 0.000 0.902 23 Q HN 0.335 nan 8.270 nan 0.000 0.425 24 V N 1.036 120.889 119.914 -0.101 0.000 2.358 24 V HA -0.223 3.897 4.120 0.000 0.000 0.246 24 V C 2.083 178.175 176.094 -0.004 0.000 1.047 24 V CA 1.720 63.997 62.300 -0.040 0.000 1.035 24 V CB -0.439 31.350 31.823 -0.057 0.000 0.658 24 V HN 0.376 nan 8.190 nan 0.000 0.452 25 E N -0.821 119.344 120.200 -0.058 0.000 2.153 25 E HA -0.207 4.143 4.350 0.000 0.000 0.194 25 E C 2.208 178.948 176.600 0.232 0.000 0.988 25 E CA 1.342 57.756 56.400 0.024 0.000 0.811 25 E CB -0.140 29.505 29.700 -0.092 0.000 0.746 25 E HN 0.626 nan 8.360 nan 0.000 0.466 26 Y N 0.295 120.629 120.300 0.058 0.000 2.263 26 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 26 Y C 2.385 178.312 175.900 0.046 0.000 1.130 26 Y CA 0.509 58.648 58.100 0.066 0.000 1.179 26 Y CB -1.095 37.414 38.460 0.080 0.000 0.998 26 Y HN 0.019 nan 8.280 nan 0.000 0.532 27 A N -0.100 122.842 122.820 0.203 0.000 1.908 27 A HA -0.156 4.164 4.320 0.000 0.000 0.218 27 A C 2.552 180.203 177.584 0.112 0.000 1.181 27 A CA 1.980 54.092 52.037 0.125 0.000 0.627 27 A CB -1.189 17.864 19.000 0.087 0.000 0.818 27 A HN 0.223 nan 8.150 nan 0.000 0.445 28 V N 0.482 120.464 119.914 0.112 0.000 2.332 28 V HA -0.286 3.833 4.120 0.000 0.000 0.248 28 V C 2.556 178.705 176.094 0.091 0.000 1.055 28 V CA 2.248 64.605 62.300 0.096 0.000 1.038 28 V CB -0.613 31.262 31.823 0.087 0.000 0.651 28 V HN 0.442 nan 8.190 nan 0.000 0.450 29 K N 0.334 120.795 120.400 0.101 0.000 2.113 29 K HA -0.151 4.169 4.320 0.000 0.000 0.208 29 K C 2.258 178.894 176.600 0.060 0.000 1.047 29 K CA 1.701 58.031 56.287 0.072 0.000 0.928 29 K CB -0.865 31.667 32.500 0.055 0.000 0.716 29 K HN 0.517 nan 8.250 nan 0.000 0.446 30 A N 0.826 123.688 122.820 0.069 0.000 1.972 30 A HA -0.100 4.220 4.320 0.000 0.000 0.219 30 A C 2.450 180.075 177.584 0.068 0.000 1.169 30 A CA 1.443 53.516 52.037 0.061 0.000 0.635 30 A CB -0.435 18.603 19.000 0.064 0.000 0.810 30 A HN 0.077 nan 8.150 nan 0.000 0.446 31 V N 0.150 120.111 119.914 0.078 0.000 2.379 31 V HA -0.219 3.901 4.120 0.000 0.000 0.245 31 V C 2.229 178.366 176.094 0.072 0.000 1.044 31 V CA 2.018 64.369 62.300 0.085 0.000 1.036 31 V CB -0.882 30.996 31.823 0.091 0.000 0.664 31 V HN 0.638 nan 8.190 nan 0.000 0.453 32 E N 0.500 120.738 120.200 0.062 0.000 2.204 32 E HA -0.179 4.171 4.350 0.000 0.000 0.194 32 E C 1.877 178.501 176.600 0.041 0.000 0.989 32 E CA 0.841 57.271 56.400 0.050 0.000 0.824 32 E CB -0.256 29.471 29.700 0.046 0.000 0.756 32 E HN 0.563 nan 8.360 nan 0.000 0.477 33 N N 1.078 119.803 118.700 0.042 0.000 2.461 33 N HA -0.039 4.701 4.740 0.000 0.000 0.188 33 N C 0.367 175.901 175.510 0.040 0.000 1.134 33 N CA 0.186 53.256 53.050 0.034 0.000 0.878 33 N CB 0.312 38.818 38.487 0.031 0.000 0.972 33 N HN 0.033 nan 8.380 nan 0.000 0.456 34 G N -0.637 108.194 108.800 0.052 0.000 2.511 34 G HA2 0.252 4.212 3.960 0.000 0.000 0.316 34 G HA3 0.252 4.212 3.960 0.000 0.000 0.316 34 G C -0.352 174.579 174.900 0.051 0.000 1.210 34 G CA -0.284 44.852 45.100 0.061 0.000 0.969 34 G HN 0.055 nan 8.290 nan 0.000 0.492 35 T N -0.322 114.266 114.554 0.056 0.000 2.856 35 T HA 0.272 4.622 4.350 0.000 0.000 0.329 35 T C 0.869 175.591 174.700 0.038 0.000 1.094 35 T CA 0.674 62.800 62.100 0.043 0.000 1.112 35 T CB 0.561 69.459 68.868 0.050 0.000 1.009 35 T HN 0.652 nan 8.240 nan 0.000 0.550 36 T N 1.375 115.940 114.554 0.018 0.000 2.882 36 T HA 0.575 4.925 4.350 0.000 0.000 0.287 36 T C -0.426 174.288 174.700 0.024 0.000 0.992 36 T CA -0.644 61.467 62.100 0.018 0.000 1.076 36 T CB 0.312 69.179 68.868 -0.001 0.000 0.961 36 T HN 0.701 nan 8.240 nan 0.000 0.490 37 S N 4.291 120.013 115.700 0.036 0.000 2.556 37 S HA 0.809 5.279 4.470 0.000 0.000 0.271 37 S C -0.680 173.949 174.600 0.048 0.000 1.135 37 S CA -0.953 57.275 58.200 0.045 0.000 0.858 37 S CB 1.141 64.369 63.200 0.047 0.000 1.114 37 S HN 1.041 nan 8.310 nan 0.000 0.468 38 I N -2.040 118.564 120.570 0.057 0.000 3.343 38 I HA 1.010 5.180 4.170 0.000 0.000 0.315 38 I C -0.275 175.864 176.117 0.036 0.000 1.153 38 I CA -1.337 59.984 61.300 0.035 0.000 0.952 38 I CB 1.797 39.805 38.000 0.013 0.000 1.287 38 I HN 0.938 nan 8.210 nan 0.000 0.472 39 G N 1.862 110.637 108.800 -0.042 0.000 2.740 39 G HA2 0.701 4.661 3.960 0.000 0.000 0.296 39 G HA3 0.701 4.661 3.960 0.000 0.000 0.296 39 G C -1.754 173.039 174.900 -0.179 0.000 1.439 39 G CA -0.405 44.592 45.100 -0.173 0.000 1.066 39 G HN 0.410 nan 8.290 nan 0.000 0.527 40 I N 1.697 122.118 120.570 -0.248 0.000 2.411 40 I HA 0.357 4.527 4.170 0.000 0.000 0.284 40 I C 0.280 176.287 176.117 -0.185 0.000 1.012 40 I CA -0.709 60.494 61.300 -0.160 0.000 1.119 40 I CB 1.988 39.920 38.000 -0.112 0.000 1.261 40 I HN 0.409 nan 8.210 nan 0.000 0.448 41 K N 5.742 126.059 120.400 -0.138 0.000 2.270 41 K HA 0.599 4.919 4.320 0.000 0.000 0.276 41 K C -0.300 176.247 176.600 -0.089 0.000 1.023 41 K CA -0.325 55.888 56.287 -0.125 0.000 0.955 41 K CB 0.822 33.259 32.500 -0.105 0.000 0.975 41 K HN 0.913 nan 8.250 nan 0.000 0.471 42 C N 1.035 120.289 119.300 -0.076 0.000 3.235 42 C HA 0.372 4.832 4.460 0.000 0.000 0.351 42 C C 1.539 176.499 174.990 -0.050 0.000 1.520 42 C CA -0.590 58.397 59.018 -0.052 0.000 1.474 42 C CB 0.295 28.018 27.740 -0.029 0.000 2.019 42 C HN 1.060 nan 8.230 nan 0.000 0.446 43 N N 0.821 119.498 118.700 -0.038 0.000 2.348 43 N HA -0.177 4.563 4.740 0.000 0.000 0.185 43 N C 0.254 175.739 175.510 -0.041 0.000 1.019 43 N CA 1.808 54.835 53.050 -0.038 0.000 0.880 43 N CB -0.360 38.110 38.487 -0.028 0.000 0.965 43 N HN 0.924 nan 8.380 nan 0.000 0.437 44 D N -1.659 118.716 120.400 -0.041 0.000 2.740 44 D HA 0.268 4.908 4.640 0.000 0.000 0.305 44 D C 0.273 176.546 176.300 -0.044 0.000 1.583 44 D CA -0.350 53.624 54.000 -0.042 0.000 0.790 44 D CB 0.315 41.090 40.800 -0.042 0.000 1.187 44 D HN 0.304 nan 8.370 nan 0.000 0.447 45 G N -0.602 108.172 108.800 -0.042 0.000 2.450 45 G HA2 0.588 4.548 3.960 0.000 0.000 0.273 45 G HA3 0.588 4.548 3.960 0.000 0.000 0.273 45 G C -1.632 173.241 174.900 -0.045 0.000 1.221 45 G CA -0.002 45.079 45.100 -0.032 0.000 0.900 45 G HN 0.773 nan 8.290 nan 0.000 0.483 46 V N -2.964 116.920 119.914 -0.050 0.000 3.120 46 V HA 0.869 4.989 4.120 0.000 0.000 0.303 46 V C -0.986 174.959 176.094 -0.248 0.000 1.238 46 V CA -0.969 61.215 62.300 -0.194 0.000 1.008 46 V CB 1.295 32.955 31.823 -0.272 0.000 1.064 46 V HN 1.059 nan 8.190 nan 0.000 0.434 47 V N 2.620 122.286 119.914 -0.413 0.000 2.680 47 V HA 0.721 4.841 4.120 0.000 0.000 0.309 47 V C -0.942 174.806 176.094 -0.577 0.000 1.052 47 V CA -0.302 61.823 62.300 -0.292 0.000 0.908 47 V CB 1.787 33.542 31.823 -0.112 0.000 1.001 47 V HN 0.801 nan 8.190 nan 0.000 0.431 48 F N 2.071 122.025 119.950 0.007 0.000 2.532 48 F HA 0.904 5.431 4.527 -0.000 0.000 0.321 48 F C 0.334 176.115 175.800 -0.033 0.000 1.089 48 F CA -0.530 57.465 58.000 -0.008 0.000 0.926 48 F CB 2.210 41.213 39.000 0.004 0.000 1.168 48 F HN 0.644 nan 8.300 nan 0.000 0.459 49 A N 1.530 124.438 122.820 0.148 0.000 2.594 49 A HA 0.870 5.190 4.320 0.000 0.000 0.295 49 A C -1.944 175.690 177.584 0.084 0.000 1.071 49 A CA -0.821 51.270 52.037 0.089 0.000 0.685 49 A CB 1.983 21.018 19.000 0.059 0.000 1.285 49 A HN 0.817 nan 8.150 nan 0.000 0.405 50 V N 0.301 120.260 119.914 0.074 0.000 3.120 50 V HA 0.583 4.703 4.120 0.000 0.000 0.303 50 V C -0.951 175.187 176.094 0.073 0.000 1.238 50 V CA -0.457 61.878 62.300 0.057 0.000 1.008 50 V CB 1.986 33.826 31.823 0.029 0.000 1.064 50 V HN 1.142 nan 8.190 nan 0.000 0.434 51 E N 3.729 123.960 120.200 0.052 0.000 2.227 51 E HA 0.440 4.790 4.350 0.000 0.000 0.282 51 E C -0.948 175.708 176.600 0.093 0.000 1.015 51 E CA -0.541 55.896 56.400 0.063 0.000 0.823 51 E CB 1.105 30.770 29.700 -0.057 0.000 1.081 51 E HN 0.578 nan 8.360 nan 0.000 0.396 52 K N 5.380 125.873 120.400 0.156 0.000 2.530 52 K HA 0.281 4.601 4.320 0.000 0.000 0.230 52 K C -0.650 176.031 176.600 0.134 0.000 1.002 52 K CA -0.428 55.925 56.287 0.111 0.000 1.014 52 K CB 0.875 33.421 32.500 0.077 0.000 1.286 52 K HN 0.539 nan 8.250 nan 0.000 0.480 53 L N 4.130 125.427 121.223 0.123 0.000 2.584 53 L HA 0.031 4.371 4.340 0.000 0.000 0.272 53 L C 0.405 177.334 176.870 0.098 0.000 1.195 53 L CA -0.101 54.821 54.840 0.135 0.000 0.920 53 L CB 0.054 42.181 42.059 0.112 0.000 1.173 53 L HN 0.410 nan 8.230 nan 0.000 0.489 54 I N 4.120 124.749 120.570 0.098 0.000 2.349 54 I HA -0.023 4.147 4.170 0.000 0.000 0.302 54 I C 1.665 177.817 176.117 0.058 0.000 1.180 54 I CA 0.329 61.664 61.300 0.058 0.000 1.405 54 I CB -0.189 37.832 38.000 0.036 0.000 1.474 54 I HN 0.669 nan 8.210 nan 0.000 0.632 55 T N 2.804 117.388 114.554 0.051 0.000 2.737 55 T HA -0.127 4.223 4.350 0.000 0.000 0.269 55 T C 1.032 175.754 174.700 0.036 0.000 1.040 55 T CA 1.681 63.808 62.100 0.044 0.000 1.142 55 T CB 0.124 69.014 68.868 0.038 0.000 0.861 55 T HN 0.654 nan 8.240 nan 0.000 0.456 56 S N -1.666 114.052 115.700 0.030 0.000 2.672 56 S HA 0.380 4.850 4.470 0.000 0.000 0.271 56 S C -0.104 174.507 174.600 0.018 0.000 1.171 56 S CA -0.850 57.364 58.200 0.024 0.000 0.817 56 S CB 1.152 64.364 63.200 0.020 0.000 1.150 56 S HN -0.157 nan 8.310 nan 0.000 0.478 57 K N 0.961 121.369 120.400 0.014 0.000 2.366 57 K HA 0.211 4.531 4.320 0.000 0.000 0.198 57 K C 1.711 178.316 176.600 0.007 0.000 1.044 57 K CA 0.640 56.932 56.287 0.009 0.000 0.973 57 K CB -0.581 31.924 32.500 0.008 0.000 0.767 57 K HN 0.593 nan 8.250 nan 0.000 0.475 58 L N 0.611 121.840 121.223 0.009 0.000 2.275 58 L HA -0.100 4.240 4.340 0.000 0.000 0.215 58 L C 0.462 177.337 176.870 0.008 0.000 1.119 58 L CA 0.064 54.909 54.840 0.008 0.000 0.790 58 L CB -0.334 41.731 42.059 0.010 0.000 0.919 58 L HN 0.000 nan 8.230 nan 0.000 0.443 59 L N 0.460 121.689 121.223 0.010 0.000 2.477 59 L HA 0.019 4.359 4.340 0.000 0.000 0.272 59 L C 0.118 176.990 176.870 0.003 0.000 1.157 59 L CA 0.520 55.366 54.840 0.009 0.000 0.889 59 L CB 0.643 42.709 42.059 0.013 0.000 1.158 59 L HN -0.224 nan 8.230 nan 0.000 0.473 60 V N 6.858 126.774 119.914 0.002 0.000 2.485 60 V HA 0.092 4.212 4.120 0.000 0.000 0.287 60 V C -1.782 174.308 176.094 -0.006 0.000 1.022 60 V CA -1.218 61.080 62.300 -0.003 0.000 1.067 60 V CB 0.221 32.042 31.823 -0.003 0.000 0.967 60 V HN 0.681 nan 8.190 nan 0.000 0.479 61 P HA 0.130 nan 4.420 nan 0.000 0.269 61 P C 0.313 177.603 177.300 -0.016 0.000 1.209 61 P CA 0.044 63.134 63.100 -0.017 0.000 0.776 61 P CB 0.362 32.049 31.700 -0.022 0.000 0.876 62 Q N -0.487 119.303 119.800 -0.017 0.000 2.284 62 Q HA -0.258 4.082 4.340 0.000 0.000 0.205 62 Q C 1.054 177.043 176.000 -0.019 0.000 0.682 62 Q CA 1.434 57.228 55.803 -0.015 0.000 1.401 62 Q CB -1.417 27.310 28.738 -0.018 0.000 1.643 62 Q HN 0.545 nan 8.270 nan 0.000 0.717 63 K N 0.829 121.219 120.400 -0.015 0.000 2.017 63 K HA 0.103 4.423 4.320 0.000 0.000 0.207 63 K C 0.815 177.407 176.600 -0.013 0.000 1.035 63 K CA 0.317 56.593 56.287 -0.018 0.000 0.947 63 K CB -0.251 32.242 32.500 -0.012 0.000 0.749 63 K HN 0.305 nan 8.250 nan 0.000 0.443 64 N N 3.172 121.873 118.700 0.003 0.000 2.657 64 N HA -0.034 4.706 4.740 0.000 0.000 0.308 64 N C -0.365 175.159 175.510 0.023 0.000 1.212 64 N CA 0.178 53.237 53.050 0.015 0.000 1.157 64 N CB -0.242 38.260 38.487 0.025 0.000 1.462 64 N HN -0.073 nan 8.380 nan 0.000 0.509 65 V N 1.537 121.457 119.914 0.010 0.000 2.763 65 V HA -0.057 4.063 4.120 0.000 0.000 0.306 65 V C 1.457 177.588 176.094 0.062 0.000 1.059 65 V CA 0.435 62.754 62.300 0.031 0.000 1.138 65 V CB 1.120 32.919 31.823 -0.041 0.000 0.940 65 V HN 0.448 nan 8.190 nan 0.000 0.489 66 K N 2.439 122.892 120.400 0.088 0.000 2.403 66 K HA 0.340 4.660 4.320 0.000 0.000 0.199 66 K C 0.436 177.023 176.600 -0.021 0.000 1.199 66 K CA -0.131 56.167 56.287 0.017 0.000 0.924 66 K CB 0.419 32.899 32.500 -0.032 0.000 1.137 66 K HN 0.432 nan 8.250 nan 0.000 0.510 67 I N 2.907 123.540 120.570 0.106 0.000 2.752 67 I HA -0.025 4.145 4.170 0.000 0.000 0.287 67 I C 0.031 176.250 176.117 0.170 0.000 1.188 67 I CA 0.872 62.206 61.300 0.056 0.000 1.427 67 I CB 0.484 38.490 38.000 0.010 0.000 1.365 67 I HN 0.240 nan 8.210 nan 0.000 0.585 68 Q N 3.562 123.352 119.800 -0.018 0.000 2.375 68 Q HA 0.516 4.856 4.340 0.000 0.000 0.271 68 Q C -1.048 174.816 176.000 -0.226 0.000 1.074 68 Q CA -0.646 55.155 55.803 -0.002 0.000 0.808 68 Q CB 3.407 32.171 28.738 0.044 0.000 1.327 68 Q HN 0.494 nan 8.270 nan 0.000 0.441 69 V N 2.420 122.214 119.914 -0.201 0.000 2.612 69 V HA 0.569 4.689 4.120 0.000 0.000 0.301 69 V C -1.023 174.933 176.094 -0.230 0.000 1.046 69 V CA -0.406 61.664 62.300 -0.383 0.000 0.946 69 V CB 1.761 33.435 31.823 -0.249 0.000 1.003 69 V HN 0.558 nan 8.190 nan 0.000 0.459 70 V N 6.347 126.081 119.914 -0.299 0.000 2.487 70 V HA 0.467 4.587 4.120 0.000 0.000 0.298 70 V C 0.188 176.150 176.094 -0.220 0.000 1.028 70 V CA 0.443 62.582 62.300 -0.268 0.000 0.860 70 V CB 1.062 32.620 31.823 -0.442 0.000 0.991 70 V HN 1.239 nan 8.190 nan 0.000 0.427 71 D N 3.600 123.940 120.400 -0.100 0.000 3.639 71 D HA -0.271 4.369 4.640 0.000 0.000 0.162 71 D C 1.074 177.392 176.300 0.030 0.000 1.054 71 D CA 2.071 56.069 54.000 -0.004 0.000 1.085 71 D CB -0.202 40.651 40.800 0.089 0.000 0.547 71 D HN 0.602 nan 8.370 nan 0.000 0.595 72 R N -1.638 118.936 120.500 0.122 0.000 2.521 72 R HA 0.216 4.556 4.340 0.000 0.000 0.289 72 R C 0.531 176.941 176.300 0.184 0.000 0.936 72 R CA 0.631 56.795 56.100 0.106 0.000 1.089 72 R CB 0.442 30.774 30.300 0.054 0.000 1.348 72 R HN 0.529 nan 8.270 nan 0.000 0.536 73 H N -1.602 117.437 119.070 -0.050 0.000 3.058 73 H HA 0.351 4.907 4.556 0.000 0.000 0.266 73 H C 0.056 175.366 175.328 -0.030 0.000 1.135 73 H CA -0.370 55.669 56.048 -0.015 0.000 1.174 73 H CB 0.261 30.010 29.762 -0.022 0.000 1.581 73 H HN -0.026 nan 8.280 nan 0.000 0.553 74 I N 1.291 121.627 120.570 -0.390 0.000 2.474 74 I HA 0.540 4.710 4.170 0.000 0.000 0.294 74 I C 0.278 176.124 176.117 -0.452 0.000 1.005 74 I CA -1.036 59.978 61.300 -0.477 0.000 1.113 74 I CB 2.343 39.841 38.000 -0.838 0.000 1.289 74 I HN 0.240 nan 8.210 nan 0.000 0.436 75 G N 4.283 112.842 108.800 -0.401 0.000 2.452 75 G HA2 0.621 4.581 3.960 0.000 0.000 0.324 75 G HA3 0.621 4.581 3.960 0.000 0.000 0.324 75 G C -1.388 173.037 174.900 -0.792 0.000 1.214 75 G CA -0.284 44.343 45.100 -0.789 0.000 0.947 75 G HN 0.654 nan 8.290 nan 0.000 0.478 76 C N 1.052 120.005 119.300 -0.578 0.000 2.535 76 C HA 0.764 5.224 4.460 0.000 0.000 0.319 76 C C -0.164 174.694 174.990 -0.219 0.000 1.171 76 C CA -0.726 58.148 59.018 -0.240 0.000 1.394 76 C CB 0.740 28.476 27.740 -0.007 0.000 1.990 76 C HN 0.648 nan 8.230 nan 0.000 0.466 77 V N 4.473 124.322 119.914 -0.109 0.000 2.925 77 V HA 0.920 5.040 4.120 0.000 0.000 0.311 77 V C -1.719 174.351 176.094 -0.039 0.000 1.104 77 V CA -0.327 61.854 62.300 -0.197 0.000 0.954 77 V CB 2.230 34.023 31.823 -0.049 0.000 1.022 77 V HN 0.935 nan 8.190 nan 0.000 0.427 78 Y N 1.622 121.971 120.300 0.081 0.000 2.638 78 Y HA 0.869 5.419 4.550 -0.000 0.000 0.335 78 Y C -0.642 175.303 175.900 0.076 0.000 1.155 78 Y CA -1.238 56.911 58.100 0.081 0.000 1.046 78 Y CB 1.434 39.937 38.460 0.071 0.000 1.303 78 Y HN 0.416 nan 8.280 nan 0.000 0.460 79 S N 0.363 116.240 115.700 0.294 0.000 2.526 79 S HA 0.903 5.373 4.470 0.000 0.000 0.293 79 S C 0.079 174.798 174.600 0.199 0.000 1.092 79 S CA -0.163 58.158 58.200 0.203 0.000 0.980 79 S CB 1.432 64.706 63.200 0.124 0.000 1.048 79 S HN 1.689 nan 8.310 nan 0.000 0.483 80 G N 1.268 110.169 108.800 0.168 0.000 2.250 80 G HA2 -0.040 3.920 3.960 0.000 0.000 0.196 80 G HA3 -0.040 3.920 3.960 0.000 0.000 0.196 80 G C -1.508 173.468 174.900 0.127 0.000 1.308 80 G CA -1.130 44.047 45.100 0.129 0.000 1.207 80 G HN 0.675 nan 8.290 nan 0.000 0.505 81 L N 2.487 123.769 121.223 0.097 0.000 2.515 81 L HA 0.151 4.491 4.340 0.000 0.000 0.281 81 L C 2.072 178.996 176.870 0.090 0.000 1.131 81 L CA -0.784 54.103 54.840 0.078 0.000 0.905 81 L CB 0.161 42.247 42.059 0.046 0.000 1.246 81 L HN 0.421 nan 8.230 nan 0.000 0.463 82 I N 4.414 125.068 120.570 0.140 0.000 2.118 82 I HA -0.191 3.979 4.170 0.000 0.000 0.241 82 I C -0.003 176.181 176.117 0.112 0.000 1.070 82 I CA 1.699 63.127 61.300 0.212 0.000 1.327 82 I CB -2.046 36.086 38.000 0.220 0.000 1.034 82 I HN 0.472 nan 8.210 nan 0.000 0.405 83 P HA -0.150 nan 4.420 nan 0.000 0.216 83 P C 1.148 178.474 177.300 0.043 0.000 1.153 83 P CA 1.548 64.686 63.100 0.062 0.000 0.858 83 P CB -0.025 31.703 31.700 0.047 0.000 0.789 84 D N -1.228 119.186 120.400 0.022 0.000 2.182 84 D HA -0.102 4.538 4.640 0.000 0.000 0.201 84 D C 2.183 178.485 176.300 0.003 0.000 0.986 84 D CA 1.559 55.610 54.000 0.084 0.000 0.847 84 D CB -1.039 39.824 40.800 0.105 0.000 0.942 84 D HN 0.152 nan 8.370 nan 0.000 0.467 85 G N 0.294 108.875 108.800 -0.365 0.000 2.404 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 85 G C 1.707 176.257 174.900 -0.584 0.000 1.174 85 G CA 0.266 44.682 45.100 -1.140 0.000 0.780 85 G HN 0.202 nan 8.290 nan 0.000 0.537 86 R N -0.650 119.747 120.500 -0.171 0.000 2.081 86 R HA -0.108 4.232 4.340 0.000 0.000 0.235 86 R C 2.327 178.644 176.300 0.028 0.000 1.131 86 R CA 1.507 57.627 56.100 0.033 0.000 0.960 86 R CB -0.579 29.782 30.300 0.101 0.000 0.856 86 R HN 0.570 nan 8.270 nan 0.000 0.436 87 H N 0.537 119.606 119.070 -0.001 0.000 2.390 87 H HA -0.152 4.404 4.556 0.000 0.000 0.298 87 H C 1.821 177.170 175.328 0.035 0.000 1.106 87 H CA 1.682 57.775 56.048 0.075 0.000 1.297 87 H CB -0.034 29.841 29.762 0.189 0.000 1.375 87 H HN 0.066 nan 8.280 nan 0.000 0.509 88 L N -0.308 120.895 121.223 -0.034 0.000 2.156 88 L HA -0.045 4.295 4.340 0.000 0.000 0.208 88 L C 2.222 178.927 176.870 -0.275 0.000 1.095 88 L CA 1.014 55.695 54.840 -0.265 0.000 0.770 88 L CB -0.529 41.263 42.059 -0.445 0.000 0.914 88 L HN 0.254 nan 8.230 nan 0.000 0.439 89 V N -0.095 119.721 119.914 -0.164 0.000 2.358 89 V HA -0.275 3.845 4.120 0.000 0.000 0.246 89 V C 2.191 178.216 176.094 -0.115 0.000 1.047 89 V CA 2.015 64.261 62.300 -0.090 0.000 1.035 89 V CB -0.834 30.999 31.823 0.016 0.000 0.658 89 V HN 0.539 nan 8.190 nan 0.000 0.452 90 N N 0.034 118.655 118.700 -0.131 0.000 2.061 90 N HA -0.275 4.465 4.740 0.000 0.000 0.193 90 N C 2.035 177.417 175.510 -0.213 0.000 1.030 90 N CA 1.548 54.513 53.050 -0.141 0.000 0.856 90 N CB -0.196 38.207 38.487 -0.140 0.000 1.023 90 N HN 0.264 nan 8.380 nan 0.000 0.424 91 R N 1.012 121.300 120.500 -0.353 0.000 2.073 91 R HA -0.045 4.295 4.340 0.000 0.000 0.234 91 R C 2.160 178.245 176.300 -0.359 0.000 1.134 91 R CA 1.798 57.605 56.100 -0.488 0.000 0.952 91 R CB -1.073 28.671 30.300 -0.928 0.000 0.850 91 R HN 0.241 nan 8.270 nan 0.000 0.433 92 G N 0.050 108.674 108.800 -0.293 0.000 2.442 92 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 92 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 92 G C 1.451 176.388 174.900 0.062 0.000 1.141 92 G CA 0.826 45.870 45.100 -0.092 0.000 0.763 92 G HN 0.353 nan 8.290 nan 0.000 0.554 93 R N 0.296 120.779 120.500 -0.028 0.000 2.096 93 R HA -0.019 4.321 4.340 0.000 0.000 0.235 93 R C 2.560 178.843 176.300 -0.029 0.000 1.127 93 R CA 1.427 57.509 56.100 -0.030 0.000 0.968 93 R CB -0.221 30.051 30.300 -0.048 0.000 0.861 93 R HN 0.487 nan 8.270 nan 0.000 0.440 94 E N 0.241 120.402 120.200 -0.065 0.000 2.047 94 E HA -0.196 4.154 4.350 0.000 0.000 0.191 94 E C 1.876 178.457 176.600 -0.032 0.000 0.987 94 E CA 0.828 57.193 56.400 -0.057 0.000 0.799 94 E CB 0.014 29.657 29.700 -0.094 0.000 0.752 94 E HN 0.160 nan 8.360 nan 0.000 0.449 95 E N 0.958 121.125 120.200 -0.056 0.000 2.097 95 E HA -0.210 4.140 4.350 0.000 0.000 0.196 95 E C 1.824 178.476 176.600 0.087 0.000 1.000 95 E CA 1.499 57.887 56.400 -0.018 0.000 0.804 95 E CB -0.242 29.396 29.700 -0.104 0.000 0.740 95 E HN 0.277 nan 8.360 nan 0.000 0.454 96 A N 0.421 123.302 122.820 0.103 0.000 1.873 96 A HA 0.004 4.324 4.320 0.000 0.000 0.215 96 A C 2.421 180.083 177.584 0.129 0.000 1.186 96 A CA 2.006 54.117 52.037 0.124 0.000 0.616 96 A CB -1.035 17.993 19.000 0.048 0.000 0.823 96 A HN 0.335 nan 8.150 nan 0.000 0.442 97 A N -0.363 122.496 122.820 0.065 0.000 1.892 97 A HA -0.194 4.126 4.320 0.000 0.000 0.218 97 A C 2.520 180.132 177.584 0.048 0.000 1.188 97 A CA 2.545 54.609 52.037 0.044 0.000 0.631 97 A CB -1.167 17.840 19.000 0.010 0.000 0.822 97 A HN 0.712 nan 8.150 nan 0.000 0.447 98 S N -1.505 114.222 115.700 0.045 0.000 2.359 98 S HA -0.222 4.248 4.470 0.000 0.000 0.223 98 S C 1.817 176.426 174.600 0.014 0.000 1.039 98 S CA 1.891 60.099 58.200 0.014 0.000 1.042 98 S CB -0.576 62.636 63.200 0.020 0.000 0.915 98 S HN 0.590 nan 8.310 nan 0.000 0.439 99 F N 2.186 122.127 119.950 -0.016 0.000 2.075 99 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 99 F C 2.421 178.234 175.800 0.023 0.000 1.113 99 F CA 2.216 60.242 58.000 0.043 0.000 1.218 99 F CB -0.509 38.583 39.000 0.154 0.000 0.984 99 F HN 0.193 nan 8.300 nan 0.000 0.472 100 K N 0.586 121.162 120.400 0.294 0.000 2.057 100 K HA -0.260 4.060 4.320 0.000 0.000 0.207 100 K C 2.349 178.944 176.600 -0.009 0.000 1.049 100 K CA 1.654 58.042 56.287 0.168 0.000 0.931 100 K CB -0.302 32.277 32.500 0.132 0.000 0.714 100 K HN 0.251 nan 8.250 nan 0.000 0.440 101 K N 0.493 120.863 120.400 -0.050 0.000 2.103 101 K HA -0.185 4.135 4.320 0.000 0.000 0.207 101 K C 2.098 178.588 176.600 -0.184 0.000 1.048 101 K CA 1.381 57.610 56.287 -0.096 0.000 0.930 101 K CB -0.047 32.403 32.500 -0.084 0.000 0.716 101 K HN 0.142 nan 8.250 nan 0.000 0.444 102 L N -0.412 120.597 121.223 -0.356 0.000 2.168 102 L HA 0.012 4.352 4.340 0.000 0.000 0.203 102 L C 1.311 177.869 176.870 -0.519 0.000 1.078 102 L CA 1.276 55.797 54.840 -0.531 0.000 0.780 102 L CB -0.096 41.446 42.059 -0.862 0.000 0.939 102 L HN 0.117 nan 8.230 nan 0.000 0.451 103 Y N -0.583 119.548 120.300 -0.282 0.000 2.462 103 Y HA 0.182 4.732 4.550 -0.000 0.000 0.261 103 Y C 1.865 177.690 175.900 -0.124 0.000 1.146 103 Y CA 0.083 58.019 58.100 -0.274 0.000 1.283 103 Y CB -0.090 38.026 38.460 -0.572 0.000 1.090 103 Y HN 0.204 nan 8.280 nan 0.000 0.526 104 K N -0.145 120.268 120.400 0.021 0.000 5.503 104 K HA -0.269 4.051 4.320 0.000 0.000 0.447 104 K C 0.520 177.167 176.600 0.078 0.000 0.396 104 K CA 1.986 58.295 56.287 0.037 0.000 1.904 104 K CB -1.817 30.699 32.500 0.027 0.000 0.786 104 K HN 0.307 nan 8.250 nan 0.000 0.639 105 T N 2.983 117.616 114.554 0.130 0.000 2.901 105 T HA 0.383 4.733 4.350 0.000 0.000 0.301 105 T C -2.523 172.303 174.700 0.210 0.000 1.012 105 T CA -1.486 60.700 62.100 0.143 0.000 1.135 105 T CB 0.723 69.688 68.868 0.161 0.000 0.936 105 T HN 0.251 nan 8.240 nan 0.000 0.539 106 P HA 0.144 nan 4.420 nan 0.000 0.269 106 P C 0.205 177.537 177.300 0.054 0.000 1.209 106 P CA -0.369 62.716 63.100 -0.025 0.000 0.776 106 P CB 0.401 31.873 31.700 -0.380 0.000 0.876 107 I N 3.879 124.468 120.570 0.030 0.000 2.668 107 I HA 0.049 4.219 4.170 0.000 0.000 0.285 107 I C -2.043 174.003 176.117 -0.118 0.000 1.168 107 I CA -2.008 59.079 61.300 -0.355 0.000 1.424 107 I CB 0.442 38.123 38.000 -0.533 0.000 1.377 107 I HN 0.214 nan 8.210 nan 0.000 0.560 108 P HA 0.047 nan 4.420 nan 0.000 0.268 108 P C 0.462 177.690 177.300 -0.121 0.000 1.205 108 P CA -0.085 62.952 63.100 -0.105 0.000 0.771 108 P CB 0.652 32.285 31.700 -0.111 0.000 0.858 109 I N 5.092 125.589 120.570 -0.121 0.000 2.208 109 I HA -0.164 4.006 4.170 0.000 0.000 0.245 109 I C -0.832 175.258 176.117 -0.045 0.000 1.097 109 I CA 2.064 63.346 61.300 -0.030 0.000 1.363 109 I CB -1.962 36.067 38.000 0.048 0.000 1.051 109 I HN 0.500 nan 8.210 nan 0.000 0.413 110 P HA -0.151 nan 4.420 nan 0.000 0.215 110 P C 1.633 178.837 177.300 -0.159 0.000 1.157 110 P CA 1.929 64.973 63.100 -0.094 0.000 0.863 110 P CB -0.058 31.658 31.700 0.027 0.000 0.787 111 A N -0.995 121.745 122.820 -0.134 0.000 1.902 111 A HA -0.219 4.101 4.320 0.000 0.000 0.217 111 A C 2.124 179.593 177.584 -0.192 0.000 1.181 111 A CA 1.502 53.447 52.037 -0.153 0.000 0.623 111 A CB -1.896 16.957 19.000 -0.245 0.000 0.818 111 A HN 0.168 nan 8.150 nan 0.000 0.443 112 F N 1.009 120.757 119.950 -0.337 0.000 2.171 112 F HA -0.018 4.509 4.527 0.000 0.000 0.300 112 F C 2.425 177.965 175.800 -0.434 0.000 1.090 112 F CA 0.961 58.750 58.000 -0.352 0.000 1.293 112 F CB -0.409 38.402 39.000 -0.314 0.000 1.013 112 F HN 0.244 nan 8.300 nan 0.000 0.486 113 A N -0.236 122.281 122.820 -0.505 0.000 1.902 113 A HA -0.228 4.092 4.320 0.000 0.000 0.217 113 A C 1.974 178.977 177.584 -0.968 0.000 1.181 113 A CA 1.979 53.517 52.037 -0.832 0.000 0.623 113 A CB -1.184 17.089 19.000 -1.212 0.000 0.818 113 A HN 0.448 nan 8.150 nan 0.000 0.443 114 D N -0.852 119.190 120.400 -0.597 0.000 2.178 114 D HA -0.125 4.515 4.640 0.000 0.000 0.202 114 D C 2.163 178.308 176.300 -0.258 0.000 0.974 114 D CA 0.791 54.631 54.000 -0.266 0.000 0.841 114 D CB -0.068 40.709 40.800 -0.040 0.000 0.953 114 D HN 0.164 nan 8.370 nan 0.000 0.478 115 R N 0.060 120.344 120.500 -0.360 0.000 2.080 115 R HA -0.092 4.248 4.340 0.000 0.000 0.236 115 R C 2.537 178.606 176.300 -0.384 0.000 1.137 115 R CA 0.707 56.612 56.100 -0.325 0.000 0.943 115 R CB -1.129 28.944 30.300 -0.379 0.000 0.846 115 R HN 0.349 nan 8.270 nan 0.000 0.431 116 L N -0.438 120.387 121.223 -0.663 0.000 2.083 116 L HA -0.096 4.244 4.340 0.000 0.000 0.209 116 L C 2.534 179.226 176.870 -0.297 0.000 1.083 116 L CA 1.447 55.936 54.840 -0.584 0.000 0.752 116 L CB -0.980 40.538 42.059 -0.901 0.000 0.899 116 L HN 0.330 nan 8.230 nan 0.000 0.433 117 G N -0.769 107.873 108.800 -0.264 0.000 2.480 117 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 117 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 117 G C 1.470 176.398 174.900 0.046 0.000 1.200 117 G CA 0.259 45.368 45.100 0.015 0.000 0.782 117 G HN 0.265 nan 8.290 nan 0.000 0.554 118 Q N -0.503 119.321 119.800 0.039 0.000 2.096 118 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 118 Q C 2.217 178.292 176.000 0.125 0.000 0.982 118 Q CA 1.397 57.242 55.803 0.070 0.000 0.850 118 Q CB -0.571 28.203 28.738 0.059 0.000 0.901 118 Q HN 0.670 nan 8.270 nan 0.000 0.422 119 Y N 1.040 121.325 120.300 -0.025 0.000 2.163 119 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 119 Y C 2.265 178.253 175.900 0.146 0.000 1.136 119 Y CA 1.121 59.251 58.100 0.050 0.000 1.147 119 Y CB -0.183 38.237 38.460 -0.066 0.000 0.987 119 Y HN -0.151 nan 8.280 nan 0.000 0.509 120 V N 0.788 120.725 119.914 0.040 0.000 2.358 120 V HA -0.289 3.831 4.120 0.000 0.000 0.246 120 V C 2.458 178.622 176.094 0.116 0.000 1.047 120 V CA 2.177 64.476 62.300 -0.002 0.000 1.035 120 V CB -0.755 31.002 31.823 -0.109 0.000 0.658 120 V HN 0.436 nan 8.190 nan 0.000 0.452 121 Q N 0.367 120.211 119.800 0.072 0.000 2.124 121 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 121 Q C 2.273 178.294 176.000 0.036 0.000 0.977 121 Q CA 2.068 57.896 55.803 0.042 0.000 0.850 121 Q CB -0.310 28.439 28.738 0.020 0.000 0.901 121 Q HN 0.612 nan 8.270 nan 0.000 0.429 122 A N 0.286 123.154 122.820 0.080 0.000 1.908 122 A HA -0.197 4.123 4.320 0.000 0.000 0.218 122 A C 1.269 178.862 177.584 0.016 0.000 1.181 122 A CA 1.732 53.801 52.037 0.052 0.000 0.627 122 A CB -0.937 18.125 19.000 0.104 0.000 0.818 122 A HN 0.505 nan 8.150 nan 0.000 0.445 123 H N -0.136 118.908 119.070 -0.043 0.000 2.612 123 H HA 0.156 4.712 4.556 -0.000 0.000 0.285 123 H C 1.163 176.444 175.328 -0.078 0.000 1.066 123 H CA 1.183 57.199 56.048 -0.053 0.000 1.180 123 H CB -0.278 29.429 29.762 -0.091 0.000 1.312 123 H HN 0.593 nan 8.280 nan 0.000 0.606 124 T N -3.488 111.043 114.554 -0.039 0.000 3.275 124 T HA 0.221 4.571 4.350 0.000 0.000 0.298 124 T C 0.973 175.530 174.700 -0.238 0.000 0.988 124 T CA -0.207 61.828 62.100 -0.110 0.000 0.936 124 T CB -0.279 68.540 68.868 -0.082 0.000 1.159 124 T HN 0.245 nan 8.240 nan 0.000 0.519 125 L N -0.509 120.490 121.223 -0.373 0.000 2.672 125 L HA 0.495 4.835 4.340 0.000 0.000 0.236 125 L C -0.476 175.914 176.870 -0.800 0.000 1.092 125 L CA -0.154 54.289 54.840 -0.661 0.000 0.887 125 L CB 0.393 41.882 42.059 -0.950 0.000 1.168 125 L HN 0.268 nan 8.230 nan 0.000 0.502 126 Y N -0.986 119.247 120.300 -0.112 0.000 2.536 126 Y HA 0.198 4.748 4.550 -0.000 0.000 0.347 126 Y C 0.861 176.700 175.900 -0.101 0.000 1.000 126 Y CA -1.442 56.596 58.100 -0.103 0.000 1.051 126 Y CB 0.700 39.089 38.460 -0.118 0.000 1.259 126 Y HN -0.022 nan 8.280 nan 0.000 0.468 127 N N -1.254 117.489 118.700 0.073 0.000 2.398 127 N HA -0.050 4.690 4.740 0.000 0.000 0.188 127 N C 0.635 176.148 175.510 0.006 0.000 1.122 127 N CA 0.603 53.660 53.050 0.013 0.000 0.866 127 N CB 0.147 38.635 38.487 0.001 0.000 0.970 127 N HN 0.494 nan 8.380 nan 0.000 0.462 128 S N -0.196 115.516 115.700 0.019 0.000 2.593 128 S HA 0.097 4.567 4.470 0.000 0.000 0.217 128 S C 0.711 175.279 174.600 -0.053 0.000 0.966 128 S CA -0.064 58.119 58.200 -0.028 0.000 0.914 128 S CB -0.396 62.768 63.200 -0.061 0.000 0.776 128 S HN 0.295 nan 8.310 nan 0.000 0.523 129 V N -1.602 118.286 119.914 -0.044 0.000 3.141 129 V HA 0.704 4.824 4.120 0.000 0.000 0.312 129 V C -0.653 175.402 176.094 -0.065 0.000 1.157 129 V CA -1.588 60.664 62.300 -0.081 0.000 1.041 129 V CB 1.819 33.551 31.823 -0.153 0.000 1.071 129 V HN 0.287 nan 8.190 nan 0.000 0.441 130 R N 1.350 121.797 120.500 -0.088 0.000 2.664 130 R HA 0.691 5.031 4.340 0.000 0.000 0.286 130 R C -2.781 173.441 176.300 -0.130 0.000 0.967 130 R CA -1.848 54.196 56.100 -0.094 0.000 0.933 130 R CB 2.088 32.322 30.300 -0.110 0.000 1.146 130 R HN 0.641 nan 8.270 nan 0.000 0.468 131 P HA 0.062 nan 4.420 nan 0.000 0.272 131 P C -0.934 176.278 177.300 -0.146 0.000 1.240 131 P CA -0.063 63.005 63.100 -0.053 0.000 0.791 131 P CB 0.342 32.046 31.700 0.007 0.000 0.978 132 F N 0.103 120.009 119.950 -0.073 0.000 2.484 132 F HA 0.278 4.805 4.527 0.000 0.000 0.360 132 F C 1.823 177.600 175.800 -0.039 0.000 1.101 132 F CA 0.611 58.557 58.000 -0.090 0.000 1.251 132 F CB 0.072 38.999 39.000 -0.121 0.000 1.132 132 F HN 0.293 nan 8.300 nan 0.000 0.570 133 G N 2.715 111.582 108.800 0.112 0.000 3.639 133 G HA2 0.446 4.406 3.960 0.000 0.000 0.279 133 G HA3 0.446 4.406 3.960 0.000 0.000 0.279 133 G C -0.802 174.161 174.900 0.105 0.000 1.312 133 G CA 0.050 45.203 45.100 0.088 0.000 1.355 133 G HN 0.589 nan 8.290 nan 0.000 0.595 134 V N -4.337 115.652 119.914 0.126 0.000 3.204 134 V HA 0.823 4.943 4.120 0.000 0.000 0.298 134 V C -0.689 175.471 176.094 0.110 0.000 1.328 134 V CA -1.088 61.278 62.300 0.110 0.000 1.035 134 V CB 1.741 33.595 31.823 0.050 0.000 1.095 134 V HN -0.038 nan 8.190 nan 0.000 0.442 135 S N 0.850 116.631 115.700 0.134 0.000 2.473 135 S HA 0.798 5.268 4.470 0.000 0.000 0.307 135 S C -0.299 174.412 174.600 0.185 0.000 1.094 135 S CA -0.400 57.879 58.200 0.132 0.000 1.070 135 S CB 1.735 65.004 63.200 0.114 0.000 1.019 135 S HN 0.991 nan 8.310 nan 0.000 0.480 136 T N 3.589 118.264 114.554 0.202 0.000 2.807 136 T HA 0.562 4.912 4.350 0.000 0.000 0.279 136 T C -0.364 174.539 174.700 0.338 0.000 0.993 136 T CA -0.361 61.920 62.100 0.301 0.000 0.970 136 T CB 0.589 69.618 68.868 0.270 0.000 0.950 136 T HN 0.426 nan 8.240 nan 0.000 0.441 137 I N 4.925 125.677 120.570 0.303 0.000 2.378 137 I HA 0.640 4.810 4.170 0.000 0.000 0.291 137 I C -0.669 175.672 176.117 0.372 0.000 0.992 137 I CA -0.847 60.596 61.300 0.238 0.000 1.154 137 I CB 0.841 38.955 38.000 0.190 0.000 1.315 137 I HN 0.654 nan 8.210 nan 0.000 0.448 138 F N 3.677 123.819 119.950 0.320 0.000 2.686 138 F HA 0.984 5.511 4.527 -0.000 0.000 0.311 138 F C -0.260 175.820 175.800 0.468 0.000 1.128 138 F CA -0.719 57.418 58.000 0.229 0.000 0.946 138 F CB 1.512 40.591 39.000 0.131 0.000 1.336 138 F HN 0.592 nan 8.300 nan 0.000 0.457 139 G N -0.784 108.333 108.800 0.528 0.000 2.320 139 G HA2 0.671 4.631 3.960 0.000 0.000 0.296 139 G HA3 0.671 4.631 3.960 0.000 0.000 0.296 139 G C -1.153 173.968 174.900 0.369 0.000 1.306 139 G CA -0.061 45.323 45.100 0.473 0.000 0.836 139 G HN 1.986 nan 8.290 nan 0.000 0.517 140 G N -2.281 106.685 108.800 0.276 0.000 2.340 140 G HA2 0.621 4.581 3.960 0.000 0.000 0.299 140 G HA3 0.621 4.581 3.960 0.000 0.000 0.299 140 G C -1.807 173.215 174.900 0.203 0.000 1.291 140 G CA 0.245 45.448 45.100 0.172 0.000 0.841 140 G HN 1.413 nan 8.290 nan 0.000 0.500 141 V N 1.620 121.641 119.914 0.178 0.000 2.547 141 V HA 0.715 4.835 4.120 0.000 0.000 0.299 141 V C -0.339 175.892 176.094 0.229 0.000 1.040 141 V CA 0.002 62.413 62.300 0.187 0.000 0.913 141 V CB 1.412 33.297 31.823 0.105 0.000 0.992 141 V HN 1.135 nan 8.190 nan 0.000 0.449 142 D N 2.084 122.619 120.400 0.225 0.000 2.812 142 D HA 0.218 4.858 4.640 0.000 0.000 0.318 142 D C 0.871 177.254 176.300 0.139 0.000 1.234 142 D CA -0.797 53.311 54.000 0.181 0.000 0.989 142 D CB 0.822 41.714 40.800 0.153 0.000 1.442 142 D HN 0.210 nan 8.370 nan 0.000 0.537 143 K N -0.723 119.739 120.400 0.103 0.000 2.163 143 K HA -0.230 4.090 4.320 0.000 0.000 0.210 143 K C -0.377 176.281 176.600 0.096 0.000 1.048 143 K CA 1.950 58.286 56.287 0.082 0.000 0.928 143 K CB -0.610 31.932 32.500 0.070 0.000 0.716 143 K HN 0.581 nan 8.250 nan 0.000 0.459 144 N N -0.606 118.182 118.700 0.148 0.000 2.765 144 N HA 0.346 5.086 4.740 0.000 0.000 0.277 144 N C -0.299 175.312 175.510 0.167 0.000 1.750 144 N CA 0.067 53.201 53.050 0.140 0.000 0.827 144 N CB 1.396 39.959 38.487 0.126 0.000 1.200 144 N HN 0.341 nan 8.380 nan 0.000 0.494 145 G N -0.298 108.571 108.800 0.115 0.000 2.610 145 G HA2 0.334 4.294 3.960 0.000 0.000 0.304 145 G HA3 0.334 4.294 3.960 0.000 0.000 0.304 145 G C -1.076 173.842 174.900 0.031 0.000 1.309 145 G CA -0.553 44.554 45.100 0.012 0.000 0.906 145 G HN 0.770 nan 8.290 nan 0.000 0.521 146 A N -0.393 122.343 122.820 -0.141 0.000 2.294 146 A HA 0.932 5.252 4.320 0.000 0.000 0.330 146 A C -0.390 176.998 177.584 -0.326 0.000 1.133 146 A CA -0.029 51.975 52.037 -0.054 0.000 0.836 146 A CB 1.193 20.159 19.000 -0.056 0.000 1.190 146 A HN 1.511 nan 8.150 nan 0.000 0.492 147 H N -0.733 118.362 119.070 0.042 0.000 2.954 147 H HA 0.591 5.147 4.556 -0.000 0.000 0.361 147 H C -1.339 173.969 175.328 -0.033 0.000 1.122 147 H CA -0.439 55.612 56.048 0.004 0.000 1.217 147 H CB 1.582 31.444 29.762 0.166 0.000 1.776 147 H HN 0.588 nan 8.280 nan 0.000 0.533 148 L N 3.017 124.165 121.223 -0.126 0.000 2.362 148 L HA 0.591 4.931 4.340 0.000 0.000 0.275 148 L C -1.795 174.852 176.870 -0.372 0.000 0.998 148 L CA -0.440 54.314 54.840 -0.143 0.000 0.820 148 L CB 0.746 42.734 42.059 -0.119 0.000 1.270 148 L HN 0.622 nan 8.230 nan 0.000 0.415 149 Y N 4.290 124.424 120.300 -0.278 0.000 2.581 149 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 149 Y C -0.457 175.171 175.900 -0.452 0.000 1.036 149 Y CA -0.681 57.194 58.100 -0.376 0.000 1.042 149 Y CB 2.350 40.288 38.460 -0.870 0.000 1.289 149 Y HN 0.600 nan 8.280 nan 0.000 0.471 150 M N 3.588 123.189 119.600 0.003 0.000 2.267 150 M HA 0.556 5.036 4.480 0.000 0.000 0.289 150 M C -2.390 174.049 176.300 0.232 0.000 1.043 150 M CA -0.932 54.357 55.300 -0.018 0.000 0.928 150 M CB 1.437 33.819 32.600 -0.363 0.000 1.613 150 M HN 0.635 nan 8.290 nan 0.000 0.450 151 L N 4.800 126.192 121.223 0.282 0.000 2.322 151 L HA 0.625 4.965 4.340 0.000 0.000 0.281 151 L C -0.795 176.172 176.870 0.162 0.000 1.014 151 L CA 0.104 55.105 54.840 0.268 0.000 0.815 151 L CB 1.373 43.582 42.059 0.250 0.000 1.247 151 L HN 0.631 nan 8.230 nan 0.000 0.421 152 E N 5.019 125.301 120.200 0.135 0.000 2.250 152 E HA 0.379 4.729 4.350 0.000 0.000 0.265 152 E C -2.072 174.578 176.600 0.083 0.000 1.033 152 E CA -2.256 54.206 56.400 0.105 0.000 0.888 152 E CB 0.646 30.408 29.700 0.103 0.000 1.151 152 E HN 0.411 nan 8.360 nan 0.000 0.412 153 P HA -0.133 nan 4.420 nan 0.000 0.223 153 P C 1.065 178.415 177.300 0.083 0.000 1.144 153 P CA 1.358 64.520 63.100 0.104 0.000 0.783 153 P CB 0.229 31.990 31.700 0.102 0.000 0.771 154 S N -2.368 113.365 115.700 0.054 0.000 2.562 154 S HA 0.222 4.692 4.470 0.000 0.000 0.221 154 S C 1.701 176.313 174.600 0.020 0.000 0.975 154 S CA 0.617 58.832 58.200 0.026 0.000 0.918 154 S CB -0.951 62.257 63.200 0.013 0.000 0.772 154 S HN 0.260 nan 8.310 nan 0.000 0.531 155 G N 0.666 109.486 108.800 0.035 0.000 2.176 155 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 155 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 155 G C 0.126 175.034 174.900 0.012 0.000 0.986 155 G CA 0.173 45.293 45.100 0.034 0.000 0.643 155 G HN 0.897 nan 8.290 nan 0.000 0.522 156 S N 0.387 116.065 115.700 -0.037 0.000 2.565 156 S HA 0.686 5.156 4.470 0.000 0.000 0.276 156 S C -0.195 174.333 174.600 -0.121 0.000 1.326 156 S CA 0.465 58.550 58.200 -0.191 0.000 1.045 156 S CB 0.413 63.545 63.200 -0.113 0.000 0.918 156 S HN 1.670 nan 8.310 nan 0.000 0.505 157 Y N 1.269 121.325 120.300 -0.407 0.000 2.558 157 Y HA 0.761 5.311 4.550 -0.000 0.000 0.333 157 Y C -1.796 173.879 175.900 -0.376 0.000 1.125 157 Y CA -1.818 56.175 58.100 -0.179 0.000 1.039 157 Y CB 0.164 38.637 38.460 0.022 0.000 1.331 157 Y HN 0.685 nan 8.280 nan 0.000 0.456 158 W N 0.783 122.454 121.300 0.618 0.000 3.047 158 W HA 0.721 5.381 4.660 -0.000 0.000 0.341 158 W C -0.169 176.634 176.519 0.473 0.000 1.225 158 W CA -1.475 56.118 57.345 0.414 0.000 1.150 158 W CB 2.184 31.668 29.460 0.039 0.000 1.470 158 W HN 0.965 nan 8.180 nan 0.000 0.578 159 G N 0.694 109.710 108.800 0.360 0.000 2.372 159 G HA2 0.537 4.497 3.960 0.000 0.000 0.283 159 G HA3 0.537 4.497 3.960 0.000 0.000 0.283 159 G C -1.872 172.975 174.900 -0.088 0.000 1.177 159 G CA -0.021 44.980 45.100 -0.165 0.000 0.842 159 G HN 0.314 nan 8.290 nan 0.000 0.503 160 Y N 0.043 120.233 120.300 -0.183 0.000 2.598 160 Y HA 0.417 4.967 4.550 -0.000 0.000 0.340 160 Y C 1.353 177.180 175.900 -0.121 0.000 1.038 160 Y CA -1.109 56.934 58.100 -0.096 0.000 1.100 160 Y CB 2.603 41.034 38.460 -0.048 0.000 1.281 160 Y HN 0.501 nan 8.280 nan 0.000 0.488 161 K N 0.546 120.985 120.400 0.065 0.000 2.242 161 K HA 0.332 4.652 4.320 0.000 0.000 0.200 161 K C 0.313 176.923 176.600 0.016 0.000 1.050 161 K CA 0.675 56.962 56.287 -0.001 0.000 0.981 161 K CB 0.498 32.986 32.500 -0.019 0.000 0.795 161 K HN 0.787 nan 8.250 nan 0.000 0.477 162 G N -0.178 108.673 108.800 0.084 0.000 2.720 162 G HA2 0.661 4.621 3.960 0.000 0.000 0.295 162 G HA3 0.661 4.621 3.960 0.000 0.000 0.295 162 G C -1.932 173.014 174.900 0.078 0.000 1.437 162 G CA -0.457 44.667 45.100 0.040 0.000 0.886 162 G HN 0.121 nan 8.290 nan 0.000 0.509 163 A N -0.506 122.297 122.820 -0.029 0.000 2.594 163 A HA 1.083 5.403 4.320 0.000 0.000 0.295 163 A C -0.472 177.070 177.584 -0.070 0.000 1.071 163 A CA 0.011 51.974 52.037 -0.123 0.000 0.685 163 A CB 1.680 20.447 19.000 -0.387 0.000 1.285 163 A HN 2.505 nan 8.150 nan 0.000 0.405 164 A N 0.018 122.803 122.820 -0.058 0.000 2.606 164 A HA 0.976 5.296 4.320 0.000 0.000 0.293 164 A C -0.516 177.067 177.584 -0.001 0.000 1.082 164 A CA 0.055 52.085 52.037 -0.012 0.000 0.685 164 A CB 1.585 20.590 19.000 0.009 0.000 1.284 164 A HN 2.143 nan 8.150 nan 0.000 0.408 165 T N -0.809 113.758 114.554 0.022 0.000 2.840 165 T HA 0.757 5.107 4.350 0.000 0.000 0.317 165 T C -0.075 174.652 174.700 0.045 0.000 1.401 165 T CA 1.111 63.234 62.100 0.039 0.000 1.028 165 T CB 1.125 70.025 68.868 0.053 0.000 1.317 165 T HN 2.913 nan 8.240 nan 0.000 0.495 166 G N 2.624 111.454 108.800 0.049 0.000 2.549 166 G HA2 -0.024 3.936 3.960 0.000 0.000 0.404 166 G HA3 -0.024 3.936 3.960 0.000 0.000 0.404 166 G C 0.280 175.197 174.900 0.029 0.000 1.292 166 G CA 0.488 45.616 45.100 0.045 0.000 0.935 166 G HN 1.000 nan 8.290 nan 0.000 0.512 167 K N -0.230 120.182 120.400 0.020 0.000 2.049 167 K HA -0.095 4.225 4.320 0.000 0.000 0.219 167 K C 2.308 178.905 176.600 -0.005 0.000 1.056 167 K CA 3.067 59.356 56.287 0.003 0.000 0.946 167 K CB -0.914 31.579 32.500 -0.011 0.000 0.723 167 K HN 1.372 nan 8.250 nan 0.000 0.453 168 G N -0.047 108.746 108.800 -0.011 0.000 3.678 168 G HA2 0.015 3.975 3.960 0.000 0.000 0.287 168 G HA3 0.015 3.975 3.960 0.000 0.000 0.287 168 G C 0.797 175.698 174.900 0.002 0.000 1.280 168 G CA -0.053 45.039 45.100 -0.014 0.000 1.118 168 G HN 0.382 nan 8.290 nan 0.000 0.563 169 R N -0.299 120.208 120.500 0.012 0.000 2.159 169 R HA -0.150 4.190 4.340 0.000 0.000 0.237 169 R C 1.640 177.953 176.300 0.022 0.000 1.131 169 R CA 1.513 57.625 56.100 0.020 0.000 0.982 169 R CB -0.185 30.133 30.300 0.029 0.000 0.868 169 R HN 0.351 nan 8.270 nan 0.000 0.453 170 Q N 1.223 121.034 119.800 0.018 0.000 2.049 170 Q HA 0.011 4.351 4.340 0.000 0.000 0.198 170 Q C 2.311 178.320 176.000 0.016 0.000 0.971 170 Q CA 2.053 57.867 55.803 0.018 0.000 0.833 170 Q CB -0.094 28.652 28.738 0.014 0.000 0.896 170 Q HN 0.302 nan 8.270 nan 0.000 0.434 171 S N 1.204 116.910 115.700 0.010 0.000 2.353 171 S HA -0.236 4.234 4.470 0.000 0.000 0.222 171 S C 2.101 176.712 174.600 0.019 0.000 1.035 171 S CA 1.199 59.406 58.200 0.011 0.000 1.025 171 S CB -0.772 62.431 63.200 0.004 0.000 0.902 171 S HN 0.528 nan 8.310 nan 0.000 0.440 172 A N 1.993 124.825 122.820 0.020 0.000 1.851 172 A HA -0.182 4.138 4.320 0.000 0.000 0.216 172 A C 2.054 179.654 177.584 0.027 0.000 1.195 172 A CA 1.822 53.874 52.037 0.025 0.000 0.622 172 A CB -0.691 18.322 19.000 0.022 0.000 0.831 172 A HN 0.460 nan 8.150 nan 0.000 0.444 173 K N -0.459 119.957 120.400 0.028 0.000 2.160 173 K HA -0.172 4.148 4.320 0.000 0.000 0.206 173 K C 2.215 178.834 176.600 0.031 0.000 1.047 173 K CA 1.167 57.476 56.287 0.036 0.000 0.930 173 K CB -0.335 32.191 32.500 0.042 0.000 0.720 173 K HN 0.508 nan 8.250 nan 0.000 0.450 174 A N 1.528 124.363 122.820 0.025 0.000 1.854 174 A HA -0.158 4.162 4.320 0.000 0.000 0.214 174 A C 1.928 179.525 177.584 0.023 0.000 1.192 174 A CA 1.251 53.301 52.037 0.021 0.000 0.611 174 A CB -0.273 18.738 19.000 0.018 0.000 0.832 174 A HN 0.136 nan 8.150 nan 0.000 0.442 175 E N 0.107 120.323 120.200 0.026 0.000 2.118 175 E HA -0.161 4.189 4.350 0.000 0.000 0.195 175 E C 1.990 178.607 176.600 0.028 0.000 0.992 175 E CA 0.752 57.170 56.400 0.031 0.000 0.804 175 E CB -0.434 29.290 29.700 0.040 0.000 0.741 175 E HN 0.419 nan 8.360 nan 0.000 0.458 176 L N 1.195 122.434 121.223 0.027 0.000 2.056 176 L HA -0.134 4.206 4.340 0.000 0.000 0.207 176 L C 2.169 179.051 176.870 0.020 0.000 1.078 176 L CA 1.503 56.357 54.840 0.023 0.000 0.749 176 L CB -1.107 40.969 42.059 0.027 0.000 0.901 176 L HN 0.196 nan 8.230 nan 0.000 0.433 177 E N -0.301 119.911 120.200 0.021 0.000 2.110 177 E HA -0.220 4.130 4.350 0.000 0.000 0.193 177 E C 2.105 178.710 176.600 0.009 0.000 0.988 177 E CA 0.917 57.326 56.400 0.014 0.000 0.804 177 E CB 0.056 29.764 29.700 0.013 0.000 0.745 177 E HN 0.489 nan 8.360 nan 0.000 0.458 178 K N 0.752 121.159 120.400 0.013 0.000 1.985 178 K HA -0.132 4.188 4.320 0.000 0.000 0.210 178 K C 2.294 178.900 176.600 0.011 0.000 1.047 178 K CA 1.080 57.374 56.287 0.012 0.000 0.932 178 K CB -0.273 32.237 32.500 0.017 0.000 0.716 178 K HN 0.058 nan 8.250 nan 0.000 0.439 179 L N 1.284 122.515 121.223 0.014 0.000 2.021 179 L HA -0.193 4.147 4.340 0.000 0.000 0.215 179 L C 1.470 178.340 176.870 0.001 0.000 1.074 179 L CA 0.807 55.654 54.840 0.010 0.000 0.760 179 L CB -0.764 41.301 42.059 0.010 0.000 0.889 179 L HN -0.014 nan 8.230 nan 0.000 0.433 185 S N -0.246 115.442 115.700 -0.019 0.000 2.638 185 S HA 0.840 5.310 4.470 0.000 0.000 0.302 185 S C 0.769 175.383 174.600 0.024 0.000 1.096 185 S CA -0.018 58.181 58.200 -0.002 0.000 0.953 185 S CB 1.596 64.796 63.200 -0.000 0.000 1.107 185 S HN 1.287 nan 8.310 nan 0.000 0.503 186 A N 1.906 124.768 122.820 0.071 0.000 1.859 186 A HA -0.093 4.227 4.320 0.000 0.000 0.217 186 A C 2.250 179.968 177.584 0.223 0.000 1.198 186 A CA 1.878 54.032 52.037 0.194 0.000 0.629 186 A CB -1.107 18.027 19.000 0.223 0.000 0.830 186 A HN 0.832 nan 8.150 nan 0.000 0.446 187 R N -0.467 120.147 120.500 0.190 0.000 2.096 187 R HA -0.110 4.230 4.340 0.000 0.000 0.240 187 R C 2.221 178.467 176.300 -0.090 0.000 1.139 187 R CA 1.709 57.842 56.100 0.055 0.000 0.952 187 R CB -0.359 29.968 30.300 0.044 0.000 0.854 187 R HN 0.564 nan 8.270 nan 0.000 0.436 188 E N -0.309 119.843 120.200 -0.080 0.000 2.047 188 E HA -0.069 4.281 4.350 0.000 0.000 0.191 188 E C 1.906 178.405 176.600 -0.168 0.000 0.987 188 E CA 1.402 57.710 56.400 -0.153 0.000 0.799 188 E CB -0.370 29.270 29.700 -0.101 0.000 0.752 188 E HN 0.343 nan 8.360 nan 0.000 0.449 189 A N 0.834 123.598 122.820 -0.094 0.000 1.986 189 A HA -0.168 4.152 4.320 0.000 0.000 0.220 189 A C 2.568 180.078 177.584 -0.123 0.000 1.171 189 A CA 1.573 53.558 52.037 -0.086 0.000 0.640 189 A CB -0.628 18.344 19.000 -0.047 0.000 0.811 189 A HN 0.152 nan 8.150 nan 0.000 0.451 190 V N -0.044 119.769 119.914 -0.168 0.000 2.343 190 V HA -0.280 3.840 4.120 0.000 0.000 0.247 190 V C 2.434 178.392 176.094 -0.227 0.000 1.051 190 V CA 2.421 64.573 62.300 -0.247 0.000 1.036 190 V CB -0.652 30.913 31.823 -0.430 0.000 0.654 190 V HN 0.591 nan 8.190 nan 0.000 0.451 191 K N -0.476 119.739 120.400 -0.309 0.000 2.031 191 K HA -0.178 4.142 4.320 0.000 0.000 0.205 191 K C 2.304 178.771 176.600 -0.222 0.000 1.049 191 K CA 1.180 57.224 56.287 -0.404 0.000 0.939 191 K CB -0.276 31.624 32.500 -1.000 0.000 0.717 191 K HN 0.226 nan 8.250 nan 0.000 0.438 192 Q N 1.067 120.735 119.800 -0.220 0.000 2.077 192 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 192 Q C 1.975 178.003 176.000 0.046 0.000 0.989 192 Q CA 2.193 57.989 55.803 -0.011 0.000 0.853 192 Q CB -0.483 28.231 28.738 -0.040 0.000 0.907 192 Q HN 0.370 nan 8.270 nan 0.000 0.418 193 A N 0.049 122.864 122.820 -0.008 0.000 1.865 193 A HA -0.135 4.185 4.320 0.000 0.000 0.217 193 A C 2.284 179.921 177.584 0.088 0.000 1.191 193 A CA 2.236 54.284 52.037 0.019 0.000 0.623 193 A CB -1.334 17.650 19.000 -0.028 0.000 0.826 193 A HN 0.488 nan 8.150 nan 0.000 0.444 194 A N -0.431 122.446 122.820 0.095 0.000 1.986 194 A HA -0.241 4.079 4.320 0.000 0.000 0.220 194 A C 2.126 179.902 177.584 0.321 0.000 1.171 194 A CA 2.284 54.445 52.037 0.206 0.000 0.640 194 A CB -0.469 18.618 19.000 0.145 0.000 0.811 194 A HN 0.625 nan 8.150 nan 0.000 0.451 195 K N -0.430 120.121 120.400 0.251 0.000 2.007 195 K HA -0.074 4.246 4.320 0.000 0.000 0.206 195 K C 1.795 178.525 176.600 0.217 0.000 1.047 195 K CA 1.339 57.773 56.287 0.245 0.000 0.937 195 K CB -0.254 32.398 32.500 0.254 0.000 0.718 195 K HN 0.339 nan 8.250 nan 0.000 0.438 196 I N 1.653 122.316 120.570 0.155 0.000 2.248 196 I HA -0.277 3.893 4.170 0.000 0.000 0.248 196 I C 2.214 178.396 176.117 0.107 0.000 1.107 196 I CA 1.341 62.705 61.300 0.107 0.000 1.373 196 I CB -1.054 36.988 38.000 0.070 0.000 1.055 196 I HN 0.206 nan 8.210 nan 0.000 0.418 197 I N -0.369 120.286 120.570 0.140 0.000 2.286 197 I HA -0.258 3.912 4.170 0.000 0.000 0.245 197 I C 2.511 178.651 176.117 0.038 0.000 1.104 197 I CA 1.302 62.654 61.300 0.087 0.000 1.397 197 I CB -0.767 37.309 38.000 0.126 0.000 1.072 197 I HN 0.030 nan 8.210 nan 0.000 0.417 198 Y N 0.022 120.384 120.300 0.103 0.000 2.242 198 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 198 Y C 1.380 177.323 175.900 0.072 0.000 1.137 198 Y CA 0.490 58.670 58.100 0.134 0.000 1.181 198 Y CB -0.367 38.202 38.460 0.182 0.000 0.989 198 Y HN 0.001 nan 8.280 nan 0.000 0.527 202 H N 0.665 119.593 119.070 -0.237 0.000 2.529 202 H HA 0.170 4.726 4.556 0.000 0.000 0.277 202 H C 1.553 176.745 175.328 -0.228 0.000 0.999 202 H CA 1.890 57.705 56.048 -0.388 0.000 1.256 202 H CB 0.238 29.520 29.762 -0.800 0.000 1.402 202 H HN 0.407 nan 8.280 nan 0.000 0.566 203 E N 0.497 120.563 120.200 -0.224 0.000 2.160 203 E HA -0.122 4.228 4.350 0.000 0.000 0.195 203 E C 0.652 177.127 176.600 -0.209 0.000 0.991 203 E CA 1.284 57.562 56.400 -0.202 0.000 0.810 203 E CB -0.221 29.430 29.700 -0.080 0.000 0.742 203 E HN 0.600 nan 8.360 nan 0.000 0.466 204 D N -0.726 119.569 120.400 -0.175 0.000 2.395 204 D HA 0.053 4.693 4.640 0.000 0.000 0.250 204 D C 0.121 176.321 176.300 -0.167 0.000 1.203 204 D CA 0.325 54.247 54.000 -0.129 0.000 0.872 204 D CB -0.261 40.491 40.800 -0.081 0.000 0.941 204 D HN 0.174 nan 8.370 nan 0.000 0.504 205 N N -0.049 118.477 118.700 -0.289 0.000 2.058 205 N HA -0.086 4.654 4.740 0.000 0.000 0.221 205 N C -0.790 174.422 175.510 -0.497 0.000 1.418 205 N CA -0.228 52.638 53.050 -0.305 0.000 0.826 205 N CB 0.283 38.624 38.487 -0.243 0.000 1.175 205 N HN -0.021 nan 8.380 nan 0.000 0.563 206 K N 1.257 121.360 120.400 -0.495 0.000 2.036 206 K HA -0.059 4.261 4.320 0.000 0.000 0.246 206 K C -0.949 175.564 176.600 -0.145 0.000 1.189 206 K CA 0.524 56.577 56.287 -0.390 0.000 1.255 206 K CB -0.137 32.247 32.500 -0.194 0.000 0.909 206 K HN 0.075 nan 8.250 nan 0.000 0.382 207 D N 3.129 123.657 120.400 0.213 0.000 2.299 207 D HA 0.532 5.172 4.640 0.000 0.000 0.243 207 D C -0.581 175.866 176.300 0.244 0.000 0.982 207 D CA -0.783 53.362 54.000 0.242 0.000 0.924 207 D CB 0.870 41.737 40.800 0.112 0.000 1.238 207 D HN 0.434 nan 8.370 nan 0.000 0.484 208 F N -0.578 119.271 119.950 -0.169 0.000 2.814 208 F HA 0.715 5.242 4.527 -0.000 0.000 0.353 208 F C -0.902 174.793 175.800 -0.175 0.000 1.177 208 F CA -0.981 56.890 58.000 -0.215 0.000 1.036 208 F CB 1.400 40.139 39.000 -0.434 0.000 1.455 208 F HN 0.221 nan 8.300 nan 0.000 0.520 209 E N 1.472 121.522 120.200 -0.250 0.000 2.287 209 E HA 0.384 4.734 4.350 0.000 0.000 0.274 209 E C -2.133 174.390 176.600 -0.129 0.000 0.896 209 E CA -0.922 55.299 56.400 -0.299 0.000 0.788 209 E CB 2.501 32.135 29.700 -0.111 0.000 1.244 209 E HN 0.750 nan 8.360 nan 0.000 0.408 210 L N 3.264 124.378 121.223 -0.182 0.000 2.395 210 L HA 0.459 4.799 4.340 0.000 0.000 0.269 210 L C -0.701 176.199 176.870 0.050 0.000 1.133 210 L CA 0.345 55.201 54.840 0.026 0.000 0.812 210 L CB 1.216 43.329 42.059 0.090 0.000 1.125 210 L HN 0.641 nan 8.230 nan 0.000 0.452 211 E N 4.244 124.495 120.200 0.085 0.000 2.275 211 E HA 0.567 4.917 4.350 0.000 0.000 0.270 211 E C -1.617 175.030 176.600 0.078 0.000 0.882 211 E CA -0.502 55.957 56.400 0.098 0.000 0.758 211 E CB 1.536 31.312 29.700 0.127 0.000 1.195 211 E HN 0.626 nan 8.360 nan 0.000 0.419 212 I N 1.959 122.558 120.570 0.049 0.000 2.730 212 I HA 0.465 4.635 4.170 0.000 0.000 0.298 212 I C -0.537 175.522 176.117 -0.096 0.000 1.089 212 I CA -0.718 60.568 61.300 -0.022 0.000 1.041 212 I CB 2.239 40.184 38.000 -0.092 0.000 1.235 212 I HN 0.494 nan 8.210 nan 0.000 0.423 213 S N 3.044 118.679 115.700 -0.108 0.000 2.579 213 S HA 0.823 5.293 4.470 0.000 0.000 0.272 213 S C -1.920 172.745 174.600 0.108 0.000 1.141 213 S CA -0.712 57.365 58.200 -0.204 0.000 0.843 213 S CB 2.478 65.333 63.200 -0.576 0.000 1.122 213 S HN 0.797 nan 8.310 nan 0.000 0.468 214 W N -0.457 120.698 121.300 -0.243 0.000 3.137 214 W HA 0.763 5.423 4.660 0.000 0.000 0.324 214 W C -1.989 174.469 176.519 -0.102 0.000 1.253 214 W CA -2.220 55.063 57.345 -0.103 0.000 1.183 214 W CB 0.669 30.068 29.460 -0.102 0.000 1.424 214 W HN 1.073 nan 8.180 nan 0.000 0.566 215 C N 3.318 122.649 119.300 0.052 0.000 2.547 215 C HA 0.724 5.184 4.460 0.000 0.000 0.327 215 C C -0.786 174.127 174.990 -0.130 0.000 1.076 215 C CA -0.007 58.971 59.018 -0.066 0.000 1.390 215 C CB -0.042 27.786 27.740 0.146 0.000 1.918 215 C HN 0.693 nan 8.230 nan 0.000 0.438 216 S N 4.323 119.833 115.700 -0.316 0.000 2.532 216 S HA 0.457 4.927 4.470 0.000 0.000 0.299 216 S C 0.534 175.008 174.600 -0.210 0.000 1.105 216 S CA -0.632 57.414 58.200 -0.256 0.000 1.018 216 S CB 1.303 64.282 63.200 -0.369 0.000 1.021 216 S HN 0.908 nan 8.310 nan 0.000 0.483 217 L N 5.141 126.295 121.223 -0.115 0.000 2.187 217 L HA 0.060 4.400 4.340 0.000 0.000 0.213 217 L C 1.691 178.502 176.870 -0.099 0.000 1.100 217 L CA 2.482 57.273 54.840 -0.081 0.000 0.765 217 L CB -0.658 41.375 42.059 -0.043 0.000 0.904 217 L HN 0.810 nan 8.230 nan 0.000 0.437 218 S N -2.019 113.607 115.700 -0.124 0.000 2.506 218 S HA 0.480 4.950 4.470 0.000 0.000 0.245 218 S C 1.022 175.525 174.600 -0.161 0.000 1.088 218 S CA -0.107 58.027 58.200 -0.110 0.000 1.099 218 S CB -0.055 63.100 63.200 -0.074 0.000 0.805 218 S HN 0.381 nan 8.310 nan 0.000 0.461 219 G N 0.732 109.486 108.800 -0.076 0.000 3.443 219 G HA2 0.373 4.333 3.960 0.000 0.000 0.252 219 G HA3 0.373 4.333 3.960 0.000 0.000 0.252 219 G C -0.017 174.899 174.900 0.026 0.000 1.015 219 G CA -0.319 44.772 45.100 -0.015 0.000 0.891 219 G HN 0.476 nan 8.290 nan 0.000 0.510 220 L N 1.031 122.248 121.223 -0.010 0.000 2.334 220 L HA 0.447 4.787 4.340 0.000 0.000 0.275 220 L C 0.013 176.910 176.870 0.045 0.000 1.036 220 L CA -1.267 53.600 54.840 0.044 0.000 0.807 220 L CB 1.577 43.652 42.059 0.027 0.000 1.231 220 L HN 0.115 nan 8.230 nan 0.000 0.438 221 H N 3.785 122.870 119.070 0.024 0.000 2.690 221 H HA 0.366 4.922 4.556 -0.000 0.000 0.314 221 H C -1.280 174.094 175.328 0.077 0.000 1.069 221 H CA -0.016 56.051 56.048 0.031 0.000 1.436 221 H CB 0.825 30.591 29.762 0.006 0.000 1.462 221 H HN 0.572 nan 8.280 nan 0.000 0.511 222 K N 4.355 124.566 120.400 -0.315 0.000 2.508 222 K HA 0.249 4.569 4.320 0.000 0.000 0.260 222 K C -1.134 175.459 176.600 -0.011 0.000 0.949 222 K CA -0.807 55.484 56.287 0.006 0.000 0.834 222 K CB 1.863 34.438 32.500 0.123 0.000 1.365 222 K HN 0.192 nan 8.250 nan 0.000 0.437 223 F N 0.936 120.919 119.950 0.054 0.000 2.375 223 F HA 0.191 4.718 4.527 -0.000 0.000 0.333 223 F C 0.501 176.339 175.800 0.062 0.000 1.104 223 F CA -0.657 57.379 58.000 0.060 0.000 1.149 223 F CB 1.018 40.058 39.000 0.066 0.000 1.190 223 F HN 0.044 nan 8.300 nan 0.000 0.533 224 V N 4.028 123.993 119.914 0.085 0.000 2.455 224 V HA 0.281 4.401 4.120 0.000 0.000 0.273 224 V C -0.175 175.939 176.094 0.033 0.000 1.045 224 V CA -0.450 61.807 62.300 -0.071 0.000 0.976 224 V CB 0.568 32.207 31.823 -0.307 0.000 0.993 224 V HN 0.681 nan 8.190 nan 0.000 0.475 225 K N 2.775 123.196 120.400 0.036 0.000 2.433 225 K HA 0.805 5.125 4.320 0.000 0.000 0.252 225 K C 0.825 177.430 176.600 0.009 0.000 1.015 225 K CA -0.209 56.100 56.287 0.037 0.000 0.860 225 K CB 1.698 34.234 32.500 0.060 0.000 1.359 225 K HN 0.761 nan 8.250 nan 0.000 0.452 226 G N 1.395 110.199 108.800 0.006 0.000 2.672 226 G HA2 -0.404 3.556 3.960 0.000 0.000 0.324 226 G HA3 -0.404 3.556 3.960 0.000 0.000 0.324 226 G C 0.510 175.402 174.900 -0.014 0.000 1.286 226 G CA 1.015 46.114 45.100 -0.001 0.000 1.004 226 G HN 0.746 nan 8.290 nan 0.000 0.548 227 D N -0.202 120.192 120.400 -0.010 0.000 2.127 227 D HA -0.094 4.546 4.640 0.000 0.000 0.190 227 D C 2.511 178.788 176.300 -0.038 0.000 1.000 227 D CA 1.662 55.652 54.000 -0.018 0.000 0.839 227 D CB -0.434 40.361 40.800 -0.008 0.000 0.955 227 D HN 0.336 nan 8.370 nan 0.000 0.446 228 L N 0.264 121.456 121.223 -0.052 0.000 2.127 228 L HA -0.116 4.224 4.340 0.000 0.000 0.211 228 L C 2.041 178.830 176.870 -0.134 0.000 1.089 228 L CA 1.242 56.017 54.840 -0.108 0.000 0.757 228 L CB -0.608 41.359 42.059 -0.152 0.000 0.899 228 L HN 0.052 nan 8.230 nan 0.000 0.434 229 L N -0.853 120.312 121.223 -0.098 0.000 2.007 229 L HA -0.181 4.159 4.340 0.000 0.000 0.205 229 L C 2.566 179.404 176.870 -0.053 0.000 1.073 229 L CA 1.929 56.720 54.840 -0.081 0.000 0.744 229 L CB -0.922 41.111 42.059 -0.044 0.000 0.898 229 L HN 0.379 nan 8.230 nan 0.000 0.435 230 Q N 0.159 119.936 119.800 -0.038 0.000 2.112 230 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 230 Q C 2.196 178.178 176.000 -0.030 0.000 0.987 230 Q CA 2.341 58.127 55.803 -0.029 0.000 0.858 230 Q CB -0.401 28.324 28.738 -0.023 0.000 0.905 230 Q HN 0.693 nan 8.270 nan 0.000 0.420 231 E N -1.164 119.014 120.200 -0.037 0.000 2.118 231 E HA -0.224 4.126 4.350 0.000 0.000 0.195 231 E C 1.635 178.225 176.600 -0.016 0.000 0.992 231 E CA 1.198 57.581 56.400 -0.028 0.000 0.804 231 E CB -0.248 29.424 29.700 -0.047 0.000 0.741 231 E HN 0.438 nan 8.360 nan 0.000 0.458 232 A N 0.918 123.708 122.820 -0.049 0.000 1.898 232 A HA -0.045 4.275 4.320 0.000 0.000 0.214 232 A C 2.173 179.764 177.584 0.011 0.000 1.183 232 A CA 0.944 52.960 52.037 -0.034 0.000 0.622 232 A CB -0.488 18.458 19.000 -0.091 0.000 0.824 232 A HN 0.329 nan 8.150 nan 0.000 0.444 233 I N 0.261 120.820 120.570 -0.017 0.000 2.208 233 I HA -0.285 3.885 4.170 0.000 0.000 0.245 233 I C 1.906 177.924 176.117 -0.166 0.000 1.097 233 I CA 1.551 62.809 61.300 -0.070 0.000 1.363 233 I CB -0.395 37.593 38.000 -0.020 0.000 1.051 233 I HN 0.311 nan 8.210 nan 0.000 0.413 234 D N 0.613 120.970 120.400 -0.072 0.000 2.078 234 D HA -0.240 4.400 4.640 0.000 0.000 0.193 234 D C 1.987 178.252 176.300 -0.060 0.000 0.990 234 D CA 1.357 55.315 54.000 -0.070 0.000 0.827 234 D CB -0.630 40.157 40.800 -0.022 0.000 0.975 234 D HN 0.271 nan 8.370 nan 0.000 0.451 235 F N 1.686 121.558 119.950 -0.131 0.000 2.184 235 F HA -0.292 4.235 4.527 -0.000 0.000 0.301 235 F C 2.095 177.807 175.800 -0.146 0.000 1.076 235 F CA 1.733 59.665 58.000 -0.112 0.000 1.295 235 F CB 0.038 38.985 39.000 -0.089 0.000 1.026 235 F HN -0.061 nan 8.300 nan 0.000 0.494 236 A N -0.407 122.355 122.820 -0.098 0.000 1.850 236 A HA -0.111 4.209 4.320 0.000 0.000 0.212 236 A C 2.101 179.425 177.584 -0.433 0.000 1.208 236 A CA 1.019 52.881 52.037 -0.292 0.000 0.609 236 A CB -0.824 17.890 19.000 -0.477 0.000 0.860 236 A HN 0.387 nan 8.150 nan 0.000 0.448 237 Q N -0.117 119.361 119.800 -0.537 0.000 2.248 237 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 237 Q C 1.962 177.849 176.000 -0.188 0.000 0.984 237 Q CA 1.890 57.492 55.803 -0.334 0.000 0.875 237 Q CB -0.226 28.368 28.738 -0.240 0.000 0.910 237 Q HN 0.790 nan 8.270 nan 0.000 0.433 238 K N 0.742 121.014 120.400 -0.214 0.000 2.021 238 K HA -0.078 4.242 4.320 0.000 0.000 0.205 238 K C 1.391 177.871 176.600 -0.199 0.000 1.047 238 K CA 0.860 57.036 56.287 -0.185 0.000 0.943 238 K CB 0.145 32.522 32.500 -0.204 0.000 0.725 238 K HN 0.087 nan 8.250 nan 0.000 0.439 239 E N 0.503 120.529 120.200 -0.290 0.000 2.511 239 E HA -0.101 4.249 4.350 0.000 0.000 0.196 239 E C 1.336 177.858 176.600 -0.131 0.000 1.066 239 E CA 0.123 56.373 56.400 -0.249 0.000 0.871 239 E CB 0.103 29.575 29.700 -0.380 0.000 0.863 239 E HN 0.281 nan 8.360 nan 0.000 0.520 240 I N 0.954 121.467 120.570 -0.096 0.000 3.564 240 I HA -0.029 4.141 4.170 0.000 0.000 0.294 240 I C -0.061 176.052 176.117 -0.008 0.000 1.289 240 I CA 0.359 61.653 61.300 -0.010 0.000 1.325 240 I CB -0.003 38.029 38.000 0.054 0.000 1.039 240 I HN -0.073 nan 8.210 nan 0.000 0.474 241 N N 0.000 118.676 118.700 -0.039 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 241 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667