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_T 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 0.000 174.965 174.900 0.108 0.000 0.946 5 G CA 0.000 45.146 45.100 0.076 0.000 0.502 6 T N -4.434 110.075 114.554 -0.075 0.000 2.696 6 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 6 T C 0.968 175.489 174.700 -0.298 0.000 1.095 6 T CA 0.578 62.627 62.100 -0.086 0.000 1.026 6 T CB 1.415 70.261 68.868 -0.036 0.000 1.390 6 T HN 2.606 nan 8.240 nan 0.000 0.513 7 G N -0.674 108.008 108.800 -0.197 0.000 2.195 7 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.224 7 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.224 7 G C 0.570 175.358 174.900 -0.187 0.000 0.990 7 G CA 0.344 45.326 45.100 -0.197 0.000 0.639 7 G HN 0.773 nan 8.290 nan 0.000 0.514 8 Y N 1.954 122.193 120.300 -0.102 0.000 2.556 8 Y HA 0.004 4.554 4.550 -0.000 0.000 0.290 8 Y C 2.296 178.136 175.900 -0.100 0.000 1.149 8 Y CA 1.608 59.661 58.100 -0.078 0.000 1.329 8 Y CB 0.090 38.512 38.460 -0.063 0.000 0.975 8 Y HN 0.534 nan 8.280 nan 0.000 0.561 9 D N -1.212 119.155 120.400 -0.054 0.000 2.402 9 D HA 0.033 4.673 4.640 -0.000 0.000 0.216 9 D C 0.983 177.276 176.300 -0.011 0.000 1.128 9 D CA 0.250 54.200 54.000 -0.083 0.000 0.833 9 D CB -0.464 40.225 40.800 -0.185 0.000 0.971 9 D HN 0.369 nan 8.370 nan 0.000 0.503 10 L N -0.774 120.445 121.223 -0.007 0.000 2.556 10 L HA 0.219 4.559 4.340 -0.000 0.000 0.226 10 L C 0.880 177.748 176.870 -0.003 0.000 1.089 10 L CA 0.049 54.894 54.840 0.008 0.000 0.864 10 L CB 0.372 42.425 42.059 -0.010 0.000 1.067 10 L HN -0.126 nan 8.230 nan 0.000 0.477 11 S N -0.417 115.276 115.700 -0.013 0.000 2.500 11 S HA 0.231 4.701 4.470 -0.000 0.000 0.301 11 S C 0.601 175.182 174.600 -0.032 0.000 1.092 11 S CA -0.632 57.556 58.200 -0.019 0.000 1.030 11 S CB 1.642 64.831 63.200 -0.018 0.000 1.031 11 S HN 0.105 nan 8.310 nan 0.000 0.483 12 N N 2.478 121.153 118.700 -0.042 0.000 2.058 12 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 12 N C 1.564 177.006 175.510 -0.114 0.000 1.037 12 N CA 2.244 55.253 53.050 -0.068 0.000 0.848 12 N CB -0.252 38.200 38.487 -0.058 0.000 1.021 12 N HN 0.575 nan 8.380 nan 0.000 0.422 13 S N -0.554 115.072 115.700 -0.124 0.000 2.701 13 S HA 0.166 4.636 4.470 -0.000 0.000 0.220 13 S C 0.332 174.777 174.600 -0.258 0.000 0.954 13 S CA -0.558 57.513 58.200 -0.215 0.000 0.936 13 S CB -0.544 62.531 63.200 -0.208 0.000 0.777 13 S HN 0.027 nan 8.310 nan 0.000 0.518 14 V N 2.662 122.489 119.914 -0.145 0.000 2.530 14 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 14 V C -0.126 175.939 176.094 -0.048 0.000 1.048 14 V CA -0.543 61.728 62.300 -0.049 0.000 0.997 14 V CB -0.344 31.525 31.823 0.077 0.000 0.987 14 V HN 0.368 nan 8.190 nan 0.000 0.477 15 F N 3.424 123.423 119.950 0.081 0.000 2.410 15 F HA 0.380 4.907 4.527 -0.000 0.000 0.348 15 F C 1.083 176.899 175.800 0.026 0.000 1.106 15 F CA -0.114 57.911 58.000 0.041 0.000 1.163 15 F CB 1.332 40.335 39.000 0.005 0.000 1.129 15 F HN 0.628 nan 8.300 nan 0.000 0.516 16 S N 3.315 119.131 115.700 0.194 0.000 2.632 16 S HA 0.339 4.809 4.470 -0.000 0.000 0.267 16 S C -2.097 172.350 174.600 -0.256 0.000 1.276 16 S CA -1.305 56.797 58.200 -0.163 0.000 0.998 16 S CB 1.074 64.423 63.200 0.248 0.000 0.953 16 S HN 0.385 nan 8.310 nan 0.000 0.547 17 P HA 0.115 nan 4.420 nan 0.000 0.247 17 P C 0.145 177.375 177.300 -0.117 0.000 1.215 17 P CA 0.979 63.920 63.100 -0.265 0.000 0.752 17 P CB -0.647 30.898 31.700 -0.257 0.000 0.927 18 G N -2.000 106.786 108.800 -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 0.856 175.741 174.900 -0.025 0.000 1.416 18 G CA -0.099 44.984 45.100 -0.028 0.000 1.005 18 G HN 0.093 nan 8.290 nan 0.000 0.509 19 G N 1.475 110.262 108.800 -0.022 0.000 2.485 19 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.255 19 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.255 19 G C 1.148 176.150 174.900 0.170 0.000 0.992 19 G CA 1.986 47.084 45.100 -0.002 0.000 0.643 19 G HN 1.543 nan 8.290 nan 0.000 0.565 20 K N -3.233 117.205 120.400 0.062 0.000 8.086 20 K HA -0.234 4.086 4.320 -0.000 0.000 0.197 20 K C 0.932 177.690 176.600 0.264 0.000 1.584 20 K CA 0.763 57.129 56.287 0.131 0.000 0.945 20 K CB -1.573 30.996 32.500 0.115 0.000 0.376 20 K HN 0.487 nan 8.250 nan 0.000 0.445 21 N N 0.488 119.091 118.700 -0.161 0.000 2.339 21 N HA -0.264 4.476 4.740 -0.000 0.000 0.233 21 N C 0.832 176.304 175.510 -0.063 0.000 1.347 21 N CA 1.585 54.580 53.050 -0.090 0.000 0.817 21 N CB -0.562 37.888 38.487 -0.062 0.000 1.269 21 N HN 0.324 nan 8.380 nan 0.000 0.608 22 F N 0.105 119.934 119.950 -0.202 0.000 2.115 22 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 22 F C 2.528 177.920 175.800 -0.680 0.000 1.092 22 F CA 1.483 59.229 58.000 -0.424 0.000 1.245 22 F CB -0.222 38.499 39.000 -0.466 0.000 0.995 22 F HN 0.223 nan 8.300 nan 0.000 0.481 23 Q N 0.026 119.644 119.800 -0.304 0.000 2.135 23 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 23 Q C 2.582 178.523 176.000 -0.100 0.000 0.981 23 Q CA 1.400 57.066 55.803 -0.229 0.000 0.856 23 Q CB -0.786 27.892 28.738 -0.099 0.000 0.902 23 Q HN 0.335 nan 8.270 nan 0.000 0.425 24 V N 1.006 120.859 119.914 -0.100 0.000 2.358 24 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 24 V C 2.078 178.172 176.094 -0.001 0.000 1.047 24 V CA 1.687 63.964 62.300 -0.038 0.000 1.035 24 V CB -0.418 31.372 31.823 -0.056 0.000 0.658 24 V HN 0.373 nan 8.190 nan 0.000 0.452 25 E N -0.825 119.343 120.200 -0.052 0.000 2.153 25 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 25 E C 2.213 178.956 176.600 0.239 0.000 0.988 25 E CA 1.327 57.745 56.400 0.030 0.000 0.811 25 E CB -0.138 29.511 29.700 -0.085 0.000 0.746 25 E HN 0.623 nan 8.360 nan 0.000 0.466 26 Y N 0.335 120.670 120.300 0.059 0.000 2.242 26 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 26 Y C 2.386 178.315 175.900 0.047 0.000 1.137 26 Y CA 0.531 58.671 58.100 0.067 0.000 1.181 26 Y CB -1.104 37.405 38.460 0.080 0.000 0.989 26 Y HN 0.021 nan 8.280 nan 0.000 0.527 27 A N -0.124 122.819 122.820 0.205 0.000 1.908 27 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 27 A C 2.555 180.207 177.584 0.113 0.000 1.181 27 A CA 1.976 54.089 52.037 0.126 0.000 0.627 27 A CB -1.188 17.865 19.000 0.088 0.000 0.818 27 A HN 0.225 nan 8.150 nan 0.000 0.445 28 V N 0.479 120.461 119.914 0.113 0.000 2.332 28 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 28 V C 2.555 178.704 176.094 0.092 0.000 1.055 28 V CA 2.238 64.596 62.300 0.097 0.000 1.038 28 V CB -0.611 31.265 31.823 0.088 0.000 0.651 28 V HN 0.442 nan 8.190 nan 0.000 0.450 29 K N 0.362 120.823 120.400 0.102 0.000 2.074 29 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 29 K C 2.257 178.893 176.600 0.060 0.000 1.048 29 K CA 1.724 58.054 56.287 0.071 0.000 0.926 29 K CB -0.882 31.650 32.500 0.053 0.000 0.713 29 K HN 0.517 nan 8.250 nan 0.000 0.444 30 A N 0.824 123.686 122.820 0.070 0.000 1.972 30 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 30 A C 2.451 180.076 177.584 0.070 0.000 1.169 30 A CA 1.442 53.516 52.037 0.062 0.000 0.635 30 A CB -0.430 18.609 19.000 0.066 0.000 0.810 30 A HN 0.079 nan 8.150 nan 0.000 0.446 31 V N 0.137 120.098 119.914 0.079 0.000 2.379 31 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 31 V C 2.219 178.357 176.094 0.073 0.000 1.044 31 V CA 2.015 64.366 62.300 0.086 0.000 1.036 31 V CB -0.865 31.014 31.823 0.093 0.000 0.664 31 V HN 0.641 nan 8.190 nan 0.000 0.453 32 E N 0.485 120.722 120.200 0.063 0.000 2.268 32 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 32 E C 1.855 178.479 176.600 0.041 0.000 0.995 32 E CA 0.773 57.203 56.400 0.050 0.000 0.836 32 E CB -0.246 29.482 29.700 0.046 0.000 0.763 32 E HN 0.559 nan 8.360 nan 0.000 0.491 33 N N 1.083 119.808 118.700 0.042 0.000 2.461 33 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 33 N C 0.329 175.863 175.510 0.040 0.000 1.134 33 N CA 0.175 53.246 53.050 0.034 0.000 0.878 33 N CB 0.325 38.831 38.487 0.031 0.000 0.972 33 N HN 0.035 nan 8.380 nan 0.000 0.456 34 G N -0.670 108.161 108.800 0.052 0.000 2.511 34 G HA2 0.262 4.222 3.960 -0.000 0.000 0.316 34 G HA3 0.262 4.222 3.960 -0.000 0.000 0.316 34 G C -0.369 174.561 174.900 0.051 0.000 1.210 34 G CA -0.284 44.852 45.100 0.060 0.000 0.969 34 G HN 0.054 nan 8.290 nan 0.000 0.492 35 T N -0.268 114.319 114.554 0.055 0.000 2.856 35 T HA 0.266 4.616 4.350 -0.000 0.000 0.329 35 T C 0.880 175.601 174.700 0.036 0.000 1.094 35 T CA 0.699 62.823 62.100 0.041 0.000 1.112 35 T CB 0.546 69.443 68.868 0.048 0.000 1.009 35 T HN 0.659 nan 8.240 nan 0.000 0.550 36 T N 1.283 115.848 114.554 0.017 0.000 2.882 36 T HA 0.583 4.933 4.350 -0.000 0.000 0.287 36 T C -0.457 174.257 174.700 0.023 0.000 0.992 36 T CA -0.620 61.490 62.100 0.017 0.000 1.076 36 T CB 0.356 69.222 68.868 -0.002 0.000 0.961 36 T HN 0.714 nan 8.240 nan 0.000 0.490 37 S N 3.499 119.219 115.700 0.034 0.000 2.556 37 S HA 0.787 5.257 4.470 -0.000 0.000 0.271 37 S C -0.970 173.657 174.600 0.046 0.000 1.135 37 S CA -0.901 57.325 58.200 0.043 0.000 0.858 37 S CB 1.151 64.378 63.200 0.044 0.000 1.114 37 S HN 1.032 nan 8.310 nan 0.000 0.468 38 I N -2.069 118.534 120.570 0.054 0.000 3.343 38 I HA 1.032 5.202 4.170 -0.000 0.000 0.315 38 I C -0.139 175.995 176.117 0.029 0.000 1.153 38 I CA -0.970 60.347 61.300 0.030 0.000 0.952 38 I CB 1.447 39.452 38.000 0.009 0.000 1.287 38 I HN 1.027 nan 8.210 nan 0.000 0.472 39 G N 1.610 110.380 108.800 -0.050 0.000 2.741 39 G HA2 0.732 4.692 3.960 -0.000 0.000 0.293 39 G HA3 0.732 4.692 3.960 -0.000 0.000 0.293 39 G C -1.537 173.251 174.900 -0.187 0.000 1.457 39 G CA -0.507 44.485 45.100 -0.181 0.000 1.098 39 G HN 0.619 nan 8.290 nan 0.000 0.536 40 I N 2.033 122.449 120.570 -0.255 0.000 2.411 40 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 40 I C 0.262 176.266 176.117 -0.188 0.000 1.012 40 I CA -0.755 60.446 61.300 -0.165 0.000 1.119 40 I CB 2.058 39.989 38.000 -0.116 0.000 1.261 40 I HN 0.329 nan 8.210 nan 0.000 0.448 41 K N 6.034 126.350 120.400 -0.140 0.000 2.237 41 K HA 0.525 4.845 4.320 -0.000 0.000 0.270 41 K C -0.371 176.175 176.600 -0.091 0.000 1.015 41 K CA -0.332 55.880 56.287 -0.125 0.000 0.949 41 K CB 1.063 33.500 32.500 -0.104 0.000 0.976 41 K HN 0.877 nan 8.250 nan 0.000 0.472 42 C N 1.006 120.259 119.300 -0.077 0.000 3.235 42 C HA 0.372 4.832 4.460 -0.000 0.000 0.351 42 C C 1.530 176.489 174.990 -0.051 0.000 1.520 42 C CA -0.582 58.404 59.018 -0.053 0.000 1.474 42 C CB 0.294 28.015 27.740 -0.031 0.000 2.019 42 C HN 1.062 nan 8.230 nan 0.000 0.446 43 N N 0.819 119.496 118.700 -0.039 0.000 2.348 43 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 43 N C 0.259 175.743 175.510 -0.043 0.000 1.019 43 N CA 1.815 54.841 53.050 -0.039 0.000 0.880 43 N CB -0.358 38.112 38.487 -0.029 0.000 0.965 43 N HN 0.924 nan 8.380 nan 0.000 0.437 44 D N -1.672 118.702 120.400 -0.042 0.000 2.740 44 D HA 0.266 4.906 4.640 -0.000 0.000 0.305 44 D C 0.270 176.542 176.300 -0.046 0.000 1.583 44 D CA -0.341 53.632 54.000 -0.044 0.000 0.790 44 D CB 0.313 41.087 40.800 -0.043 0.000 1.187 44 D HN 0.305 nan 8.370 nan 0.000 0.447 45 G N -0.599 108.174 108.800 -0.044 0.000 2.450 45 G HA2 0.587 4.547 3.960 -0.000 0.000 0.273 45 G HA3 0.587 4.547 3.960 -0.000 0.000 0.273 45 G C -1.634 173.239 174.900 -0.045 0.000 1.221 45 G CA -0.002 45.078 45.100 -0.033 0.000 0.900 45 G HN 0.776 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 0.870 4.990 4.120 -0.000 0.000 0.303 46 V C -0.988 174.954 176.094 -0.254 0.000 1.238 46 V CA -0.968 61.216 62.300 -0.193 0.000 1.008 46 V CB 1.299 32.964 31.823 -0.263 0.000 1.064 46 V HN 1.060 nan 8.190 nan 0.000 0.434 47 V N 2.664 122.325 119.914 -0.423 0.000 2.680 47 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 47 V C -0.944 174.793 176.094 -0.596 0.000 1.052 47 V CA -0.302 61.817 62.300 -0.302 0.000 0.908 47 V CB 1.791 33.544 31.823 -0.117 0.000 1.001 47 V HN 0.801 nan 8.190 nan 0.000 0.431 48 F N 2.095 122.048 119.950 0.005 0.000 2.532 48 F HA 0.903 5.430 4.527 -0.000 0.000 0.321 48 F C 0.339 176.119 175.800 -0.034 0.000 1.089 48 F CA -0.530 57.464 58.000 -0.011 0.000 0.926 48 F CB 2.200 41.201 39.000 0.002 0.000 1.168 48 F HN 0.641 nan 8.300 nan 0.000 0.459 49 A N 1.559 124.464 122.820 0.141 0.000 2.594 49 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 49 A C -1.936 175.697 177.584 0.081 0.000 1.071 49 A CA -0.822 51.266 52.037 0.086 0.000 0.685 49 A CB 1.986 21.019 19.000 0.054 0.000 1.285 49 A HN 0.811 nan 8.150 nan 0.000 0.405 50 V N 0.325 120.282 119.914 0.072 0.000 3.120 50 V HA 0.589 4.709 4.120 -0.000 0.000 0.303 50 V C -0.948 175.189 176.094 0.071 0.000 1.238 50 V CA -0.456 61.877 62.300 0.055 0.000 1.008 50 V CB 1.988 33.828 31.823 0.028 0.000 1.064 50 V HN 1.142 nan 8.190 nan 0.000 0.434 51 E N 3.742 123.972 120.200 0.050 0.000 2.227 51 E HA 0.444 4.794 4.350 -0.000 0.000 0.282 51 E C -0.954 175.700 176.600 0.090 0.000 1.015 51 E CA -0.548 55.889 56.400 0.061 0.000 0.823 51 E CB 1.120 30.784 29.700 -0.060 0.000 1.081 51 E HN 0.580 nan 8.360 nan 0.000 0.396 52 K N 5.368 125.859 120.400 0.152 0.000 2.530 52 K HA 0.281 4.601 4.320 -0.000 0.000 0.230 52 K C -0.648 176.031 176.600 0.131 0.000 1.002 52 K CA -0.431 55.922 56.287 0.109 0.000 1.014 52 K CB 0.881 33.426 32.500 0.075 0.000 1.286 52 K HN 0.540 nan 8.250 nan 0.000 0.480 53 L N 4.119 125.414 121.223 0.120 0.000 2.584 53 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 53 L C 0.410 177.339 176.870 0.097 0.000 1.195 53 L CA -0.104 54.816 54.840 0.133 0.000 0.920 53 L CB 0.066 42.191 42.059 0.110 0.000 1.173 53 L HN 0.412 nan 8.230 nan 0.000 0.489 54 I N 4.108 124.736 120.570 0.097 0.000 2.349 54 I HA -0.023 4.147 4.170 -0.000 0.000 0.302 54 I C 1.663 177.814 176.117 0.058 0.000 1.180 54 I CA 0.323 61.658 61.300 0.058 0.000 1.405 54 I CB -0.206 37.817 38.000 0.038 0.000 1.474 54 I HN 0.671 nan 8.210 nan 0.000 0.632 55 T N 2.763 117.348 114.554 0.051 0.000 2.737 55 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 55 T C 1.034 175.755 174.700 0.036 0.000 1.040 55 T CA 1.689 63.816 62.100 0.044 0.000 1.142 55 T CB 0.121 69.011 68.868 0.038 0.000 0.861 55 T HN 0.654 nan 8.240 nan 0.000 0.456 56 S N -1.671 114.047 115.700 0.030 0.000 2.672 56 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 56 S C -0.115 174.496 174.600 0.018 0.000 1.171 56 S CA -0.851 57.363 58.200 0.024 0.000 0.817 56 S CB 1.147 64.359 63.200 0.020 0.000 1.150 56 S HN -0.157 nan 8.310 nan 0.000 0.478 57 K N 0.952 121.361 120.400 0.015 0.000 2.366 57 K HA 0.217 4.537 4.320 -0.000 0.000 0.198 57 K C 1.708 178.313 176.600 0.007 0.000 1.044 57 K CA 0.623 56.916 56.287 0.009 0.000 0.973 57 K CB -0.574 31.931 32.500 0.008 0.000 0.767 57 K HN 0.593 nan 8.250 nan 0.000 0.475 58 L N 0.628 121.857 121.223 0.010 0.000 2.275 58 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 58 L C 0.460 177.335 176.870 0.008 0.000 1.119 58 L CA 0.060 54.905 54.840 0.009 0.000 0.790 58 L CB -0.336 41.729 42.059 0.010 0.000 0.919 58 L HN -0.001 nan 8.230 nan 0.000 0.443 59 L N 0.477 121.706 121.223 0.010 0.000 2.477 59 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 59 L C 0.124 176.996 176.870 0.004 0.000 1.157 59 L CA 0.519 55.364 54.840 0.010 0.000 0.889 59 L CB 0.648 42.715 42.059 0.013 0.000 1.158 59 L HN -0.224 nan 8.230 nan 0.000 0.473 60 V N 6.915 126.831 119.914 0.002 0.000 2.529 60 V HA 0.088 4.208 4.120 -0.000 0.000 0.292 60 V C -1.777 174.314 176.094 -0.006 0.000 1.028 60 V CA -1.195 61.103 62.300 -0.002 0.000 1.074 60 V CB 0.219 32.040 31.823 -0.003 0.000 0.958 60 V HN 0.681 nan 8.190 nan 0.000 0.481 61 P HA 0.139 nan 4.420 nan 0.000 0.271 61 P C 0.299 177.589 177.300 -0.017 0.000 1.218 61 P CA 0.017 63.107 63.100 -0.017 0.000 0.780 61 P CB 0.373 32.059 31.700 -0.022 0.000 0.901 62 Q N -0.567 119.223 119.800 -0.017 0.000 2.284 62 Q HA -0.257 4.083 4.340 -0.000 0.000 0.205 62 Q C 1.050 177.038 176.000 -0.020 0.000 0.682 62 Q CA 1.432 57.225 55.803 -0.015 0.000 1.401 62 Q CB -1.421 27.306 28.738 -0.019 0.000 1.643 62 Q HN 0.544 nan 8.270 nan 0.000 0.717 63 K N 0.832 121.223 120.400 -0.016 0.000 2.017 63 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 63 K C 0.814 177.406 176.600 -0.013 0.000 1.035 63 K CA 0.314 56.590 56.287 -0.019 0.000 0.947 63 K CB -0.256 32.237 32.500 -0.012 0.000 0.749 63 K HN 0.306 nan 8.250 nan 0.000 0.443 64 N N 3.186 121.888 118.700 0.002 0.000 2.657 64 N HA -0.035 4.705 4.740 -0.000 0.000 0.308 64 N C -0.355 175.169 175.510 0.023 0.000 1.212 64 N CA 0.178 53.237 53.050 0.015 0.000 1.157 64 N CB -0.246 38.256 38.487 0.025 0.000 1.462 64 N HN -0.072 nan 8.380 nan 0.000 0.509 65 V N 1.522 121.442 119.914 0.010 0.000 2.763 65 V HA -0.053 4.067 4.120 -0.000 0.000 0.306 65 V C 1.450 177.582 176.094 0.063 0.000 1.059 65 V CA 0.419 62.738 62.300 0.031 0.000 1.138 65 V CB 1.137 32.937 31.823 -0.040 0.000 0.940 65 V HN 0.449 nan 8.190 nan 0.000 0.489 66 K N 2.482 122.936 120.400 0.090 0.000 2.403 66 K HA 0.371 4.691 4.320 -0.000 0.000 0.199 66 K C 0.396 176.987 176.600 -0.015 0.000 1.199 66 K CA -0.079 56.220 56.287 0.020 0.000 0.924 66 K CB 0.408 32.890 32.500 -0.030 0.000 1.137 66 K HN 0.489 nan 8.250 nan 0.000 0.510 67 I N 2.608 123.244 120.570 0.109 0.000 2.752 67 I HA -0.083 4.087 4.170 -0.000 0.000 0.287 67 I C 0.020 176.241 176.117 0.173 0.000 1.188 67 I CA 0.601 61.937 61.300 0.060 0.000 1.427 67 I CB 0.453 38.463 38.000 0.016 0.000 1.365 67 I HN 0.136 nan 8.210 nan 0.000 0.585 68 Q N 4.119 123.911 119.800 -0.013 0.000 2.394 68 Q HA 0.565 4.905 4.340 -0.000 0.000 0.273 68 Q C -1.217 174.647 176.000 -0.226 0.000 1.089 68 Q CA -0.757 55.046 55.803 0.000 0.000 0.812 68 Q CB 3.341 32.108 28.738 0.047 0.000 1.353 68 Q HN 0.494 nan 8.270 nan 0.000 0.438 69 V N 2.380 122.171 119.914 -0.204 0.000 2.612 69 V HA 0.568 4.688 4.120 -0.000 0.000 0.301 69 V C -1.030 174.924 176.094 -0.233 0.000 1.046 69 V CA -0.414 61.653 62.300 -0.388 0.000 0.946 69 V CB 1.768 33.438 31.823 -0.255 0.000 1.003 69 V HN 0.557 nan 8.190 nan 0.000 0.459 70 V N 6.340 126.072 119.914 -0.303 0.000 2.487 70 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 70 V C 0.194 176.156 176.094 -0.220 0.000 1.028 70 V CA 0.456 62.593 62.300 -0.271 0.000 0.860 70 V CB 1.063 32.615 31.823 -0.451 0.000 0.991 70 V HN 1.239 nan 8.190 nan 0.000 0.427 71 D N 3.643 123.982 120.400 -0.101 0.000 3.639 71 D HA -0.272 4.368 4.640 -0.000 0.000 0.162 71 D C 1.088 177.405 176.300 0.028 0.000 1.054 71 D CA 2.095 56.093 54.000 -0.005 0.000 1.085 71 D CB -0.212 40.639 40.800 0.086 0.000 0.547 71 D HN 0.598 nan 8.370 nan 0.000 0.595 72 R N -1.668 118.904 120.500 0.119 0.000 2.521 72 R HA 0.215 4.555 4.340 -0.000 0.000 0.289 72 R C 0.557 176.965 176.300 0.180 0.000 0.936 72 R CA 0.637 56.799 56.100 0.103 0.000 1.089 72 R CB 0.435 30.765 30.300 0.050 0.000 1.348 72 R HN 0.535 nan 8.270 nan 0.000 0.536 73 H N -1.562 117.477 119.070 -0.052 0.000 3.058 73 H HA 0.353 4.909 4.556 -0.000 0.000 0.266 73 H C 0.056 175.365 175.328 -0.032 0.000 1.135 73 H CA -0.356 55.682 56.048 -0.017 0.000 1.174 73 H CB 0.275 30.024 29.762 -0.023 0.000 1.581 73 H HN -0.024 nan 8.280 nan 0.000 0.553 74 I N 1.251 121.594 120.570 -0.379 0.000 2.474 74 I HA 0.543 4.713 4.170 -0.000 0.000 0.294 74 I C 0.264 176.107 176.117 -0.457 0.000 1.005 74 I CA -1.049 59.967 61.300 -0.474 0.000 1.113 74 I CB 2.366 39.863 38.000 -0.838 0.000 1.289 74 I HN 0.237 nan 8.210 nan 0.000 0.436 75 G N 4.196 112.748 108.800 -0.413 0.000 2.452 75 G HA2 0.625 4.585 3.960 -0.000 0.000 0.324 75 G HA3 0.625 4.585 3.960 -0.000 0.000 0.324 75 G C -1.417 173.011 174.900 -0.787 0.000 1.214 75 G CA -0.290 44.335 45.100 -0.793 0.000 0.947 75 G HN 0.653 nan 8.290 nan 0.000 0.478 76 C N 1.069 120.026 119.300 -0.572 0.000 2.481 76 C HA 0.748 5.208 4.460 -0.000 0.000 0.324 76 C C -0.172 174.695 174.990 -0.204 0.000 1.170 76 C CA -0.721 58.159 59.018 -0.229 0.000 1.361 76 C CB 0.693 28.433 27.740 0.000 0.000 1.977 76 C HN 0.649 nan 8.230 nan 0.000 0.459 77 V N 4.657 124.511 119.914 -0.100 0.000 2.925 77 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 77 V C -1.681 174.388 176.094 -0.041 0.000 1.104 77 V CA -0.319 61.867 62.300 -0.191 0.000 0.954 77 V CB 2.215 34.013 31.823 -0.042 0.000 1.022 77 V HN 0.927 nan 8.190 nan 0.000 0.427 78 Y N 1.657 122.006 120.300 0.082 0.000 2.638 78 Y HA 0.871 5.421 4.550 -0.000 0.000 0.335 78 Y C -0.636 175.309 175.900 0.076 0.000 1.155 78 Y CA -1.252 56.897 58.100 0.082 0.000 1.046 78 Y CB 1.415 39.918 38.460 0.072 0.000 1.303 78 Y HN 0.422 nan 8.280 nan 0.000 0.460 79 S N 0.294 116.168 115.700 0.290 0.000 2.526 79 S HA 0.905 5.375 4.470 -0.000 0.000 0.293 79 S C 0.072 174.792 174.600 0.200 0.000 1.092 79 S CA -0.173 58.147 58.200 0.200 0.000 0.980 79 S CB 1.442 64.716 63.200 0.122 0.000 1.048 79 S HN 1.698 nan 8.310 nan 0.000 0.483 80 G N 1.226 110.127 108.800 0.168 0.000 2.250 80 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.196 80 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.196 80 G C -1.539 173.439 174.900 0.130 0.000 1.308 80 G CA -1.126 44.053 45.100 0.132 0.000 1.207 80 G HN 0.677 nan 8.290 nan 0.000 0.505 81 L N 2.445 123.729 121.223 0.102 0.000 2.485 81 L HA 0.170 4.510 4.340 -0.000 0.000 0.279 81 L C 2.034 178.963 176.870 0.098 0.000 1.124 81 L CA -0.813 54.077 54.840 0.084 0.000 0.888 81 L CB 0.266 42.356 42.059 0.052 0.000 1.217 81 L HN 0.422 nan 8.230 nan 0.000 0.464 82 I N 4.481 125.137 120.570 0.143 0.000 2.118 82 I HA -0.176 3.994 4.170 -0.000 0.000 0.241 82 I C -0.020 176.169 176.117 0.120 0.000 1.070 82 I CA 1.618 63.048 61.300 0.217 0.000 1.327 82 I CB -2.039 36.093 38.000 0.219 0.000 1.034 82 I HN 0.476 nan 8.210 nan 0.000 0.405 83 P HA -0.151 nan 4.420 nan 0.000 0.216 83 P C 1.139 178.469 177.300 0.050 0.000 1.153 83 P CA 1.533 64.673 63.100 0.067 0.000 0.858 83 P CB -0.021 31.710 31.700 0.052 0.000 0.789 84 D N -1.200 119.218 120.400 0.031 0.000 2.182 84 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 84 D C 2.192 178.494 176.300 0.004 0.000 0.986 84 D CA 1.573 55.629 54.000 0.094 0.000 0.847 84 D CB -1.051 39.820 40.800 0.118 0.000 0.942 84 D HN 0.149 nan 8.370 nan 0.000 0.467 85 G N 0.288 108.874 108.800 -0.357 0.000 2.402 85 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 85 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 85 G C 1.713 176.257 174.900 -0.593 0.000 1.162 85 G CA 0.290 44.706 45.100 -1.141 0.000 0.777 85 G HN 0.204 nan 8.290 nan 0.000 0.539 86 R N -0.674 119.723 120.500 -0.172 0.000 2.081 86 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 86 R C 2.328 178.640 176.300 0.021 0.000 1.131 86 R CA 1.490 57.607 56.100 0.028 0.000 0.960 86 R CB -0.574 29.786 30.300 0.099 0.000 0.856 86 R HN 0.571 nan 8.270 nan 0.000 0.436 87 H N 0.542 119.609 119.070 -0.005 0.000 2.353 87 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 87 H C 1.817 177.160 175.328 0.024 0.000 1.103 87 H CA 1.692 57.782 56.048 0.070 0.000 1.293 87 H CB -0.039 29.836 29.762 0.189 0.000 1.372 87 H HN 0.066 nan 8.280 nan 0.000 0.501 88 L N -0.298 120.894 121.223 -0.052 0.000 2.156 88 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 88 L C 2.203 178.901 176.870 -0.288 0.000 1.095 88 L CA 1.004 55.673 54.840 -0.285 0.000 0.770 88 L CB -0.497 41.282 42.059 -0.465 0.000 0.914 88 L HN 0.257 nan 8.230 nan 0.000 0.439 89 V N -0.170 119.640 119.914 -0.174 0.000 2.379 89 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 89 V C 2.180 178.201 176.094 -0.122 0.000 1.044 89 V CA 1.963 64.206 62.300 -0.096 0.000 1.036 89 V CB -0.807 31.022 31.823 0.011 0.000 0.664 89 V HN 0.533 nan 8.190 nan 0.000 0.453 90 N N 0.064 118.681 118.700 -0.138 0.000 2.061 90 N HA -0.279 4.461 4.740 -0.000 0.000 0.193 90 N C 2.033 177.412 175.510 -0.218 0.000 1.030 90 N CA 1.572 54.534 53.050 -0.147 0.000 0.856 90 N CB -0.194 38.206 38.487 -0.145 0.000 1.023 90 N HN 0.261 nan 8.380 nan 0.000 0.424 91 R N 1.014 121.298 120.500 -0.361 0.000 2.073 91 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 91 R C 2.169 178.251 176.300 -0.364 0.000 1.134 91 R CA 1.832 57.634 56.100 -0.496 0.000 0.952 91 R CB -1.099 28.634 30.300 -0.946 0.000 0.850 91 R HN 0.242 nan 8.270 nan 0.000 0.433 92 G N 0.064 108.684 108.800 -0.300 0.000 2.442 92 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 92 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 92 G C 1.461 176.398 174.900 0.061 0.000 1.141 92 G CA 0.854 45.898 45.100 -0.093 0.000 0.763 92 G HN 0.355 nan 8.290 nan 0.000 0.554 93 R N 0.296 120.778 120.500 -0.030 0.000 2.081 93 R HA -0.022 4.317 4.340 -0.000 0.000 0.235 93 R C 2.572 178.855 176.300 -0.029 0.000 1.131 93 R CA 1.450 57.531 56.100 -0.031 0.000 0.960 93 R CB -0.235 30.035 30.300 -0.050 0.000 0.856 93 R HN 0.487 nan 8.270 nan 0.000 0.436 94 E N 0.239 120.400 120.200 -0.066 0.000 2.047 94 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 94 E C 1.882 178.463 176.600 -0.032 0.000 0.987 94 E CA 0.860 57.225 56.400 -0.058 0.000 0.799 94 E CB 0.010 29.654 29.700 -0.094 0.000 0.752 94 E HN 0.167 nan 8.360 nan 0.000 0.449 95 E N 0.919 121.086 120.200 -0.056 0.000 2.097 95 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 95 E C 1.817 178.468 176.600 0.085 0.000 1.000 95 E CA 1.448 57.837 56.400 -0.020 0.000 0.804 95 E CB -0.222 29.414 29.700 -0.107 0.000 0.740 95 E HN 0.278 nan 8.360 nan 0.000 0.454 96 A N 0.429 123.310 122.820 0.101 0.000 1.872 96 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 96 A C 2.419 180.080 177.584 0.128 0.000 1.187 96 A CA 1.935 54.046 52.037 0.123 0.000 0.614 96 A CB -1.027 18.001 19.000 0.046 0.000 0.826 96 A HN 0.331 nan 8.150 nan 0.000 0.442 97 A N -0.327 122.532 122.820 0.065 0.000 1.892 97 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 97 A C 2.523 180.136 177.584 0.049 0.000 1.188 97 A CA 2.566 54.630 52.037 0.045 0.000 0.631 97 A CB -1.170 17.836 19.000 0.010 0.000 0.822 97 A HN 0.721 nan 8.150 nan 0.000 0.447 98 S N -1.537 114.190 115.700 0.046 0.000 2.365 98 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 98 S C 1.818 176.428 174.600 0.016 0.000 1.039 98 S CA 1.879 60.088 58.200 0.015 0.000 1.033 98 S CB -0.569 62.643 63.200 0.020 0.000 0.887 98 S HN 0.591 nan 8.310 nan 0.000 0.447 99 F N 2.161 122.102 119.950 -0.015 0.000 2.102 99 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 99 F C 2.409 178.225 175.800 0.027 0.000 1.105 99 F CA 2.168 60.194 58.000 0.045 0.000 1.239 99 F CB -0.507 38.586 39.000 0.155 0.000 0.991 99 F HN 0.189 nan 8.300 nan 0.000 0.474 100 K N 0.616 121.194 120.400 0.298 0.000 2.057 100 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 100 K C 2.356 178.951 176.600 -0.008 0.000 1.049 100 K CA 1.667 58.057 56.287 0.171 0.000 0.931 100 K CB -0.313 32.268 32.500 0.135 0.000 0.714 100 K HN 0.245 nan 8.250 nan 0.000 0.440 101 K N 0.509 120.881 120.400 -0.047 0.000 2.113 101 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 101 K C 2.112 178.603 176.600 -0.181 0.000 1.047 101 K CA 1.466 57.697 56.287 -0.093 0.000 0.928 101 K CB -0.067 32.384 32.500 -0.082 0.000 0.716 101 K HN 0.147 nan 8.250 nan 0.000 0.446 102 L N -0.400 120.611 121.223 -0.352 0.000 2.168 102 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 102 L C 1.339 177.899 176.870 -0.517 0.000 1.078 102 L CA 1.293 55.816 54.840 -0.527 0.000 0.780 102 L CB -0.111 41.436 42.059 -0.854 0.000 0.939 102 L HN 0.125 nan 8.230 nan 0.000 0.451 103 Y N -0.585 119.545 120.300 -0.284 0.000 2.462 103 Y HA 0.180 4.730 4.550 -0.000 0.000 0.261 103 Y C 1.868 177.693 175.900 -0.126 0.000 1.146 103 Y CA 0.089 58.023 58.100 -0.277 0.000 1.283 103 Y CB -0.099 38.016 38.460 -0.576 0.000 1.090 103 Y HN 0.206 nan 8.280 nan 0.000 0.526 104 K N -0.135 120.278 120.400 0.023 0.000 5.503 104 K HA -0.271 4.049 4.320 -0.000 0.000 0.447 104 K C 0.527 177.174 176.600 0.079 0.000 0.396 104 K CA 1.990 58.300 56.287 0.038 0.000 1.904 104 K CB -1.822 30.695 32.500 0.028 0.000 0.786 104 K HN 0.310 nan 8.250 nan 0.000 0.639 105 T N 2.995 117.628 114.554 0.131 0.000 2.901 105 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 105 T C -2.517 172.312 174.700 0.214 0.000 1.012 105 T CA -1.452 60.735 62.100 0.145 0.000 1.135 105 T CB 0.715 69.681 68.868 0.163 0.000 0.936 105 T HN 0.254 nan 8.240 nan 0.000 0.539 106 P HA 0.147 nan 4.420 nan 0.000 0.269 106 P C 0.210 177.548 177.300 0.064 0.000 1.209 106 P CA -0.378 62.712 63.100 -0.017 0.000 0.776 106 P CB 0.396 31.873 31.700 -0.372 0.000 0.876 107 I N 3.923 124.517 120.570 0.040 0.000 2.668 107 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 107 I C -2.049 173.999 176.117 -0.116 0.000 1.168 107 I CA -2.004 59.086 61.300 -0.349 0.000 1.424 107 I CB 0.438 38.124 38.000 -0.522 0.000 1.377 107 I HN 0.215 nan 8.210 nan 0.000 0.560 108 P HA 0.009 nan 4.420 nan 0.000 0.268 108 P C 0.796 178.023 177.300 -0.122 0.000 1.205 108 P CA -0.255 62.783 63.100 -0.103 0.000 0.771 108 P CB 0.533 32.167 31.700 -0.110 0.000 0.858 109 I N 4.253 124.752 120.570 -0.119 0.000 2.208 109 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 109 I C -0.798 175.290 176.117 -0.048 0.000 1.097 109 I CA 1.921 63.203 61.300 -0.029 0.000 1.363 109 I CB -2.521 35.513 38.000 0.057 0.000 1.051 109 I HN 0.377 nan 8.210 nan 0.000 0.413 110 P HA -0.094 nan 4.420 nan 0.000 0.215 110 P C 1.760 178.958 177.300 -0.170 0.000 1.157 110 P CA 1.919 64.956 63.100 -0.104 0.000 0.863 110 P CB 0.006 31.716 31.700 0.017 0.000 0.787 111 A N -1.074 121.662 122.820 -0.140 0.000 1.933 111 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 111 A C 2.118 179.583 177.584 -0.198 0.000 1.175 111 A CA 1.471 53.413 52.037 -0.158 0.000 0.628 111 A CB -1.881 16.973 19.000 -0.243 0.000 0.814 111 A HN 0.169 nan 8.150 nan 0.000 0.444 112 F N 0.966 120.710 119.950 -0.344 0.000 2.186 112 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 112 F C 2.426 177.956 175.800 -0.450 0.000 1.090 112 F CA 0.947 58.730 58.000 -0.362 0.000 1.307 112 F CB -0.405 38.400 39.000 -0.325 0.000 1.019 112 F HN 0.241 nan 8.300 nan 0.000 0.489 113 A N -0.238 122.267 122.820 -0.526 0.000 1.902 113 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 113 A C 1.968 178.961 177.584 -0.986 0.000 1.181 113 A CA 1.987 53.509 52.037 -0.859 0.000 0.623 113 A CB -1.174 17.084 19.000 -1.237 0.000 0.818 113 A HN 0.451 nan 8.150 nan 0.000 0.443 114 D N -0.831 119.203 120.400 -0.610 0.000 2.178 114 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 114 D C 2.167 178.312 176.300 -0.258 0.000 0.974 114 D CA 0.802 54.643 54.000 -0.266 0.000 0.841 114 D CB -0.069 40.704 40.800 -0.045 0.000 0.953 114 D HN 0.169 nan 8.370 nan 0.000 0.478 115 R N 0.044 120.326 120.500 -0.363 0.000 2.080 115 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 115 R C 2.532 178.600 176.300 -0.388 0.000 1.137 115 R CA 0.692 56.595 56.100 -0.328 0.000 0.943 115 R CB -1.092 28.977 30.300 -0.385 0.000 0.846 115 R HN 0.351 nan 8.270 nan 0.000 0.431 116 L N -0.455 120.368 121.223 -0.667 0.000 2.093 116 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 116 L C 2.540 179.234 176.870 -0.293 0.000 1.085 116 L CA 1.400 55.888 54.840 -0.587 0.000 0.755 116 L CB -0.985 40.530 42.059 -0.907 0.000 0.904 116 L HN 0.322 nan 8.230 nan 0.000 0.435 117 G N -0.676 107.968 108.800 -0.259 0.000 2.480 117 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 117 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 117 G C 1.460 176.390 174.900 0.049 0.000 1.200 117 G CA 0.298 45.414 45.100 0.026 0.000 0.782 117 G HN 0.269 nan 8.290 nan 0.000 0.554 118 Q N -0.512 119.312 119.800 0.040 0.000 2.096 118 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 118 Q C 2.222 178.297 176.000 0.125 0.000 0.982 118 Q CA 1.449 57.293 55.803 0.069 0.000 0.850 118 Q CB -0.575 28.198 28.738 0.058 0.000 0.901 118 Q HN 0.677 nan 8.270 nan 0.000 0.422 119 Y N 1.025 121.311 120.300 -0.024 0.000 2.163 119 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 119 Y C 2.264 178.258 175.900 0.156 0.000 1.136 119 Y CA 1.100 59.232 58.100 0.053 0.000 1.147 119 Y CB -0.158 38.265 38.460 -0.061 0.000 0.987 119 Y HN -0.151 nan 8.280 nan 0.000 0.509 120 V N 0.772 120.721 119.914 0.059 0.000 2.358 120 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 120 V C 2.455 178.626 176.094 0.129 0.000 1.047 120 V CA 2.166 64.482 62.300 0.026 0.000 1.035 120 V CB -0.748 31.024 31.823 -0.085 0.000 0.658 120 V HN 0.434 nan 8.190 nan 0.000 0.452 121 Q N 0.369 120.215 119.800 0.077 0.000 2.135 121 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 121 Q C 2.275 178.295 176.000 0.032 0.000 0.981 121 Q CA 2.080 57.908 55.803 0.042 0.000 0.856 121 Q CB -0.310 28.439 28.738 0.019 0.000 0.902 121 Q HN 0.613 nan 8.270 nan 0.000 0.425 122 A N 0.274 123.140 122.820 0.076 0.000 1.908 122 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 122 A C 1.291 178.874 177.584 -0.001 0.000 1.181 122 A CA 1.742 53.805 52.037 0.042 0.000 0.627 122 A CB -0.939 18.117 19.000 0.094 0.000 0.818 122 A HN 0.506 nan 8.150 nan 0.000 0.445 123 H N -0.146 118.893 119.070 -0.051 0.000 2.611 123 H HA 0.148 4.704 4.556 -0.000 0.000 0.283 123 H C 1.189 176.464 175.328 -0.088 0.000 1.075 123 H CA 1.195 57.205 56.048 -0.064 0.000 1.184 123 H CB -0.269 29.428 29.762 -0.108 0.000 1.294 123 H HN 0.595 nan 8.280 nan 0.000 0.619 124 T N -3.426 111.099 114.554 -0.048 0.000 3.275 124 T HA 0.225 4.575 4.350 -0.000 0.000 0.298 124 T C 0.982 175.534 174.700 -0.246 0.000 0.988 124 T CA -0.204 61.826 62.100 -0.117 0.000 0.936 124 T CB -0.261 68.555 68.868 -0.086 0.000 1.159 124 T HN 0.245 nan 8.240 nan 0.000 0.519 125 L N -0.522 120.467 121.223 -0.390 0.000 2.672 125 L HA 0.492 4.832 4.340 -0.000 0.000 0.236 125 L C -0.487 175.894 176.870 -0.814 0.000 1.092 125 L CA -0.158 54.274 54.840 -0.680 0.000 0.887 125 L CB 0.400 41.871 42.059 -0.981 0.000 1.168 125 L HN 0.267 nan 8.230 nan 0.000 0.502 126 Y N -0.969 119.262 120.300 -0.115 0.000 2.536 126 Y HA 0.198 4.748 4.550 -0.000 0.000 0.347 126 Y C 0.860 176.697 175.900 -0.104 0.000 1.000 126 Y CA -1.486 56.550 58.100 -0.107 0.000 1.051 126 Y CB 0.695 39.082 38.460 -0.122 0.000 1.259 126 Y HN -0.020 nan 8.280 nan 0.000 0.468 127 N N -1.253 117.489 118.700 0.070 0.000 2.398 127 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 127 N C 0.663 176.175 175.510 0.004 0.000 1.122 127 N CA 0.612 53.668 53.050 0.010 0.000 0.866 127 N CB 0.147 38.633 38.487 -0.001 0.000 0.970 127 N HN 0.495 nan 8.380 nan 0.000 0.462 128 S N -0.189 115.522 115.700 0.018 0.000 2.558 128 S HA 0.087 4.557 4.470 -0.000 0.000 0.217 128 S C 0.742 175.311 174.600 -0.053 0.000 0.975 128 S CA -0.031 58.151 58.200 -0.030 0.000 0.912 128 S CB -0.405 62.758 63.200 -0.062 0.000 0.776 128 S HN 0.297 nan 8.310 nan 0.000 0.526 129 V N -1.551 118.336 119.914 -0.046 0.000 3.141 129 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 129 V C -0.618 175.436 176.094 -0.068 0.000 1.157 129 V CA -1.596 60.655 62.300 -0.081 0.000 1.041 129 V CB 1.800 33.531 31.823 -0.153 0.000 1.071 129 V HN 0.289 nan 8.190 nan 0.000 0.441 130 R N 1.329 121.774 120.500 -0.091 0.000 2.604 130 R HA 0.691 5.031 4.340 -0.000 0.000 0.287 130 R C -2.768 173.449 176.300 -0.139 0.000 0.970 130 R CA -1.838 54.202 56.100 -0.099 0.000 0.946 130 R CB 2.073 32.305 30.300 -0.114 0.000 1.127 130 R HN 0.640 nan 8.270 nan 0.000 0.473 131 P HA 0.067 nan 4.420 nan 0.000 0.272 131 P C -0.946 176.255 177.300 -0.164 0.000 1.240 131 P CA -0.081 62.980 63.100 -0.065 0.000 0.791 131 P CB 0.346 32.048 31.700 0.002 0.000 0.978 132 F N -0.016 119.892 119.950 -0.070 0.000 2.484 132 F HA 0.287 4.814 4.527 -0.000 0.000 0.360 132 F C 1.807 177.585 175.800 -0.035 0.000 1.101 132 F CA 0.552 58.500 58.000 -0.086 0.000 1.251 132 F CB 0.094 39.025 39.000 -0.116 0.000 1.132 132 F HN 0.287 nan 8.300 nan 0.000 0.570 133 G N 2.790 111.660 108.800 0.117 0.000 3.639 133 G HA2 0.442 4.402 3.960 -0.000 0.000 0.279 133 G HA3 0.442 4.402 3.960 -0.000 0.000 0.279 133 G C -0.795 174.170 174.900 0.110 0.000 1.312 133 G CA 0.052 45.207 45.100 0.092 0.000 1.355 133 G HN 0.590 nan 8.290 nan 0.000 0.595 134 V N -4.343 115.649 119.914 0.130 0.000 3.204 134 V HA 0.815 4.935 4.120 -0.000 0.000 0.298 134 V C -0.697 175.465 176.094 0.113 0.000 1.328 134 V CA -1.085 61.283 62.300 0.115 0.000 1.035 134 V CB 1.724 33.581 31.823 0.058 0.000 1.095 134 V HN -0.036 nan 8.190 nan 0.000 0.442 135 S N 0.913 116.695 115.700 0.138 0.000 2.473 135 S HA 0.803 5.273 4.470 -0.000 0.000 0.307 135 S C -0.286 174.426 174.600 0.187 0.000 1.094 135 S CA -0.399 57.882 58.200 0.135 0.000 1.070 135 S CB 1.737 65.006 63.200 0.116 0.000 1.019 135 S HN 0.994 nan 8.310 nan 0.000 0.480 136 T N 3.585 118.262 114.554 0.205 0.000 2.807 136 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 136 T C -0.367 174.535 174.700 0.335 0.000 0.993 136 T CA -0.362 61.920 62.100 0.304 0.000 0.970 136 T CB 0.597 69.631 68.868 0.277 0.000 0.950 136 T HN 0.424 nan 8.240 nan 0.000 0.441 137 I N 4.872 125.621 120.570 0.298 0.000 2.378 137 I HA 0.653 4.823 4.170 -0.000 0.000 0.291 137 I C -0.666 175.664 176.117 0.354 0.000 0.992 137 I CA -0.848 60.588 61.300 0.227 0.000 1.154 137 I CB 0.886 38.996 38.000 0.183 0.000 1.315 137 I HN 0.658 nan 8.210 nan 0.000 0.448 138 F N 3.607 123.748 119.950 0.319 0.000 2.741 138 F HA 0.980 5.507 4.527 -0.000 0.000 0.313 138 F C -0.280 175.795 175.800 0.458 0.000 1.153 138 F CA -0.735 57.396 58.000 0.218 0.000 0.931 138 F CB 1.474 40.549 39.000 0.125 0.000 1.335 138 F HN 0.611 nan 8.300 nan 0.000 0.460 139 G N -0.800 108.299 108.800 0.499 0.000 2.315 139 G HA2 0.665 4.625 3.960 -0.000 0.000 0.294 139 G HA3 0.665 4.625 3.960 -0.000 0.000 0.294 139 G C -1.134 173.987 174.900 0.368 0.000 1.300 139 G CA -0.002 45.377 45.100 0.464 0.000 0.843 139 G HN 2.044 nan 8.290 nan 0.000 0.527 140 G N -2.288 106.680 108.800 0.280 0.000 2.340 140 G HA2 0.625 4.585 3.960 -0.000 0.000 0.299 140 G HA3 0.625 4.585 3.960 -0.000 0.000 0.299 140 G C -1.793 173.231 174.900 0.207 0.000 1.291 140 G CA 0.276 45.484 45.100 0.179 0.000 0.841 140 G HN 1.445 nan 8.290 nan 0.000 0.500 141 V N 1.656 121.678 119.914 0.181 0.000 2.547 141 V HA 0.715 4.835 4.120 -0.000 0.000 0.299 141 V C -0.375 175.858 176.094 0.232 0.000 1.040 141 V CA -0.013 62.400 62.300 0.187 0.000 0.913 141 V CB 1.392 33.277 31.823 0.104 0.000 0.992 141 V HN 1.136 nan 8.190 nan 0.000 0.449 142 D N 2.076 122.613 120.400 0.229 0.000 2.812 142 D HA 0.219 4.859 4.640 -0.000 0.000 0.318 142 D C 0.862 177.248 176.300 0.143 0.000 1.234 142 D CA -0.809 53.303 54.000 0.186 0.000 0.989 142 D CB 0.850 41.749 40.800 0.165 0.000 1.442 142 D HN 0.213 nan 8.370 nan 0.000 0.537 143 K N -0.720 119.744 120.400 0.106 0.000 2.163 143 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 143 K C -0.383 176.275 176.600 0.097 0.000 1.048 143 K CA 1.985 58.322 56.287 0.084 0.000 0.928 143 K CB -0.610 31.933 32.500 0.072 0.000 0.716 143 K HN 0.583 nan 8.250 nan 0.000 0.459 144 N N -0.645 118.144 118.700 0.148 0.000 2.765 144 N HA 0.346 5.086 4.740 -0.000 0.000 0.277 144 N C -0.321 175.282 175.510 0.156 0.000 1.750 144 N CA 0.068 53.200 53.050 0.137 0.000 0.827 144 N CB 1.400 39.961 38.487 0.125 0.000 1.200 144 N HN 0.342 nan 8.380 nan 0.000 0.494 145 G N -0.351 108.512 108.800 0.105 0.000 2.549 145 G HA2 0.349 4.309 3.960 -0.000 0.000 0.404 145 G HA3 0.349 4.309 3.960 -0.000 0.000 0.404 145 G C -1.125 173.776 174.900 0.003 0.000 1.292 145 G CA -0.558 44.539 45.100 -0.006 0.000 0.935 145 G HN 0.750 nan 8.290 nan 0.000 0.512 146 A N -0.387 122.333 122.820 -0.167 0.000 2.294 146 A HA 0.940 5.260 4.320 -0.000 0.000 0.330 146 A C -0.389 176.979 177.584 -0.359 0.000 1.133 146 A CA -0.045 51.947 52.037 -0.075 0.000 0.836 146 A CB 1.199 20.160 19.000 -0.064 0.000 1.190 146 A HN 1.524 nan 8.150 nan 0.000 0.492 147 H N -0.753 118.342 119.070 0.042 0.000 2.954 147 H HA 0.579 5.135 4.556 -0.000 0.000 0.361 147 H C -1.353 173.953 175.328 -0.037 0.000 1.122 147 H CA -0.432 55.617 56.048 0.001 0.000 1.217 147 H CB 1.565 31.423 29.762 0.160 0.000 1.776 147 H HN 0.585 nan 8.280 nan 0.000 0.533 148 L N 3.081 124.228 121.223 -0.127 0.000 2.362 148 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 148 L C -1.780 174.861 176.870 -0.383 0.000 0.998 148 L CA -0.442 54.310 54.840 -0.147 0.000 0.820 148 L CB 0.695 42.682 42.059 -0.120 0.000 1.270 148 L HN 0.620 nan 8.230 nan 0.000 0.415 149 Y N 4.360 124.491 120.300 -0.281 0.000 2.553 149 Y HA 0.701 5.251 4.550 -0.000 0.000 0.347 149 Y C -0.438 175.178 175.900 -0.473 0.000 1.019 149 Y CA -0.679 57.189 58.100 -0.386 0.000 1.032 149 Y CB 2.340 40.277 38.460 -0.871 0.000 1.284 149 Y HN 0.596 nan 8.280 nan 0.000 0.466 150 M N 3.718 123.321 119.600 0.004 0.000 2.267 150 M HA 0.561 5.041 4.480 -0.000 0.000 0.289 150 M C -2.389 174.055 176.300 0.240 0.000 1.043 150 M CA -0.940 54.351 55.300 -0.014 0.000 0.928 150 M CB 1.429 33.813 32.600 -0.360 0.000 1.613 150 M HN 0.639 nan 8.290 nan 0.000 0.450 151 L N 4.827 126.223 121.223 0.288 0.000 2.313 151 L HA 0.622 4.962 4.340 -0.000 0.000 0.283 151 L C -0.778 176.193 176.870 0.168 0.000 1.013 151 L CA 0.095 55.100 54.840 0.276 0.000 0.816 151 L CB 1.376 43.592 42.059 0.261 0.000 1.236 151 L HN 0.634 nan 8.230 nan 0.000 0.419 152 E N 5.024 125.309 120.200 0.141 0.000 2.250 152 E HA 0.377 4.727 4.350 -0.000 0.000 0.265 152 E C -2.067 174.586 176.600 0.088 0.000 1.033 152 E CA -2.256 54.210 56.400 0.110 0.000 0.888 152 E CB 0.583 30.347 29.700 0.107 0.000 1.151 152 E HN 0.412 nan 8.360 nan 0.000 0.412 153 P HA -0.128 nan 4.420 nan 0.000 0.223 153 P C 1.068 178.420 177.300 0.087 0.000 1.144 153 P CA 1.341 64.507 63.100 0.109 0.000 0.783 153 P CB 0.226 31.989 31.700 0.106 0.000 0.771 154 S N -2.287 113.447 115.700 0.057 0.000 2.562 154 S HA 0.216 4.686 4.470 -0.000 0.000 0.221 154 S C 1.702 176.315 174.600 0.021 0.000 0.975 154 S CA 0.626 58.843 58.200 0.028 0.000 0.918 154 S CB -0.981 62.227 63.200 0.014 0.000 0.772 154 S HN 0.260 nan 8.310 nan 0.000 0.531 155 G N 0.638 109.460 108.800 0.038 0.000 2.176 155 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 155 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 155 G C 0.128 175.034 174.900 0.010 0.000 0.986 155 G CA 0.179 45.300 45.100 0.036 0.000 0.643 155 G HN 0.895 nan 8.290 nan 0.000 0.522 156 S N 0.395 116.073 115.700 -0.037 0.000 2.565 156 S HA 0.684 5.154 4.470 -0.000 0.000 0.276 156 S C -0.197 174.332 174.600 -0.117 0.000 1.326 156 S CA 0.461 58.547 58.200 -0.190 0.000 1.045 156 S CB 0.410 63.544 63.200 -0.109 0.000 0.918 156 S HN 1.669 nan 8.310 nan 0.000 0.505 157 Y N 1.311 121.373 120.300 -0.396 0.000 2.592 157 Y HA 0.763 5.313 4.550 -0.000 0.000 0.334 157 Y C -1.808 173.883 175.900 -0.349 0.000 1.136 157 Y CA -1.838 56.164 58.100 -0.163 0.000 1.042 157 Y CB 0.165 38.644 38.460 0.032 0.000 1.325 157 Y HN 0.686 nan 8.280 nan 0.000 0.457 158 W N 0.747 122.426 121.300 0.633 0.000 3.042 158 W HA 0.715 5.375 4.660 -0.000 0.000 0.342 158 W C -0.185 176.621 176.519 0.478 0.000 1.240 158 W CA -1.467 56.133 57.345 0.425 0.000 1.166 158 W CB 2.177 31.663 29.460 0.043 0.000 1.469 158 W HN 0.965 nan 8.180 nan 0.000 0.579 159 G N 0.729 109.751 108.800 0.371 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 -1.865 172.989 174.900 -0.077 0.000 1.177 159 G CA -0.015 44.995 45.100 -0.149 0.000 0.842 159 G HN 0.310 nan 8.290 nan 0.000 0.503 160 Y N 0.107 120.301 120.300 -0.178 0.000 2.598 160 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 160 Y C 1.360 177.189 175.900 -0.120 0.000 1.038 160 Y CA -1.118 56.926 58.100 -0.094 0.000 1.100 160 Y CB 2.592 41.024 38.460 -0.047 0.000 1.281 160 Y HN 0.501 nan 8.280 nan 0.000 0.488 161 K N 0.583 121.025 120.400 0.070 0.000 2.211 161 K HA 0.323 4.643 4.320 -0.000 0.000 0.201 161 K C 0.351 176.961 176.600 0.016 0.000 1.052 161 K CA 0.711 56.999 56.287 0.002 0.000 0.973 161 K CB 0.450 32.939 32.500 -0.017 0.000 0.766 161 K HN 0.792 nan 8.250 nan 0.000 0.466 162 G N -0.243 108.606 108.800 0.082 0.000 2.720 162 G HA2 0.666 4.626 3.960 -0.000 0.000 0.295 162 G HA3 0.666 4.626 3.960 -0.000 0.000 0.295 162 G C -1.936 173.006 174.900 0.070 0.000 1.437 162 G CA -0.451 44.671 45.100 0.036 0.000 0.886 162 G HN 0.127 nan 8.290 nan 0.000 0.509 163 A N -0.615 122.183 122.820 -0.037 0.000 2.594 163 A HA 1.078 5.398 4.320 -0.000 0.000 0.295 163 A C -0.495 177.043 177.584 -0.076 0.000 1.071 163 A CA 0.040 51.998 52.037 -0.131 0.000 0.685 163 A CB 1.626 20.385 19.000 -0.401 0.000 1.285 163 A HN 2.505 nan 8.150 nan 0.000 0.405 164 A N 0.026 122.809 122.820 -0.062 0.000 2.606 164 A HA 0.984 5.304 4.320 -0.000 0.000 0.293 164 A C -0.505 177.078 177.584 -0.003 0.000 1.082 164 A CA 0.044 52.072 52.037 -0.014 0.000 0.685 164 A CB 1.589 20.593 19.000 0.007 0.000 1.284 164 A HN 2.172 nan 8.150 nan 0.000 0.408 165 T N -0.860 113.706 114.554 0.021 0.000 2.840 165 T HA 0.751 5.101 4.350 -0.000 0.000 0.317 165 T C -0.103 174.624 174.700 0.045 0.000 1.401 165 T CA 1.103 63.227 62.100 0.038 0.000 1.028 165 T CB 1.115 70.015 68.868 0.053 0.000 1.317 165 T HN 2.917 nan 8.240 nan 0.000 0.495 166 G N 2.582 111.412 108.800 0.049 0.000 2.566 166 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.599 166 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.599 166 G C 0.274 175.191 174.900 0.028 0.000 1.292 166 G CA 0.480 45.607 45.100 0.045 0.000 0.922 166 G HN 1.004 nan 8.290 nan 0.000 0.514 167 K N -0.260 120.151 120.400 0.020 0.000 2.049 167 K HA -0.103 4.217 4.320 -0.000 0.000 0.219 167 K C 2.279 178.876 176.600 -0.005 0.000 1.056 167 K CA 3.075 59.364 56.287 0.003 0.000 0.946 167 K CB -0.867 31.627 32.500 -0.010 0.000 0.723 167 K HN 1.381 nan 8.250 nan 0.000 0.453 168 G N -0.126 108.667 108.800 -0.011 0.000 3.814 168 G HA2 0.025 3.985 3.960 -0.000 0.000 0.293 168 G HA3 0.025 3.985 3.960 -0.000 0.000 0.293 168 G C 0.772 175.673 174.900 0.002 0.000 1.243 168 G CA -0.081 45.011 45.100 -0.014 0.000 1.053 168 G HN 0.376 nan 8.290 nan 0.000 0.562 169 R N -0.308 120.199 120.500 0.012 0.000 2.152 169 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 169 R C 1.637 177.949 176.300 0.021 0.000 1.117 169 R CA 1.492 57.604 56.100 0.020 0.000 0.981 169 R CB -0.182 30.136 30.300 0.029 0.000 0.870 169 R HN 0.349 nan 8.270 nan 0.000 0.451 170 Q N 1.257 121.068 119.800 0.018 0.000 2.049 170 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 170 Q C 2.318 178.327 176.000 0.016 0.000 0.971 170 Q CA 2.088 57.902 55.803 0.018 0.000 0.833 170 Q CB -0.110 28.636 28.738 0.014 0.000 0.896 170 Q HN 0.304 nan 8.270 nan 0.000 0.434 171 S N 1.200 116.906 115.700 0.010 0.000 2.353 171 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 171 S C 2.105 176.716 174.600 0.019 0.000 1.035 171 S CA 1.211 59.418 58.200 0.011 0.000 1.025 171 S CB -0.771 62.431 63.200 0.004 0.000 0.902 171 S HN 0.529 nan 8.310 nan 0.000 0.440 172 A N 1.966 124.798 122.820 0.019 0.000 1.851 172 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 172 A C 2.059 179.659 177.584 0.026 0.000 1.195 172 A CA 1.791 53.842 52.037 0.024 0.000 0.622 172 A CB -0.666 18.346 19.000 0.020 0.000 0.831 172 A HN 0.458 nan 8.150 nan 0.000 0.444 173 K N -0.446 119.970 120.400 0.027 0.000 2.160 173 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 173 K C 2.222 178.840 176.600 0.030 0.000 1.047 173 K CA 1.145 57.453 56.287 0.035 0.000 0.930 173 K CB -0.331 32.194 32.500 0.041 0.000 0.720 173 K HN 0.505 nan 8.250 nan 0.000 0.450 174 A N 1.561 124.396 122.820 0.025 0.000 1.841 174 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 174 A C 1.931 179.528 177.584 0.022 0.000 1.195 174 A CA 1.270 53.320 52.037 0.021 0.000 0.611 174 A CB -0.283 18.728 19.000 0.018 0.000 0.835 174 A HN 0.138 nan 8.150 nan 0.000 0.443 175 E N 0.101 120.316 120.200 0.026 0.000 2.118 175 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 175 E C 1.991 178.607 176.600 0.028 0.000 0.992 175 E CA 0.755 57.173 56.400 0.031 0.000 0.804 175 E CB -0.436 29.288 29.700 0.040 0.000 0.741 175 E HN 0.421 nan 8.360 nan 0.000 0.458 176 L N 1.189 122.428 121.223 0.026 0.000 2.093 176 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 176 L C 2.166 179.047 176.870 0.019 0.000 1.085 176 L CA 1.495 56.348 54.840 0.022 0.000 0.755 176 L CB -1.089 40.986 42.059 0.026 0.000 0.904 176 L HN 0.196 nan 8.230 nan 0.000 0.435 177 E N -0.304 119.908 120.200 0.020 0.000 2.110 177 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 177 E C 2.106 178.711 176.600 0.009 0.000 0.988 177 E CA 0.891 57.299 56.400 0.013 0.000 0.804 177 E CB 0.065 29.773 29.700 0.013 0.000 0.745 177 E HN 0.487 nan 8.360 nan 0.000 0.458 178 K N 0.751 121.159 120.400 0.012 0.000 1.985 178 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 178 K C 2.294 178.900 176.600 0.010 0.000 1.047 178 K CA 1.082 57.376 56.287 0.012 0.000 0.932 178 K CB -0.272 32.238 32.500 0.017 0.000 0.716 178 K HN 0.059 nan 8.250 nan 0.000 0.439 179 L N 1.276 122.507 121.223 0.013 0.000 2.021 179 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 179 L C 1.469 178.339 176.870 -0.000 0.000 1.074 179 L CA 0.808 55.653 54.840 0.009 0.000 0.760 179 L CB -0.758 41.306 42.059 0.009 0.000 0.889 179 L HN -0.014 nan 8.230 nan 0.000 0.433 185 S N -0.278 115.410 115.700 -0.020 0.000 2.638 185 S HA 0.839 5.309 4.470 -0.000 0.000 0.302 185 S C 0.753 175.367 174.600 0.023 0.000 1.096 185 S CA -0.022 58.177 58.200 -0.003 0.000 0.953 185 S CB 1.603 64.803 63.200 -0.001 0.000 1.107 185 S HN 1.291 nan 8.310 nan 0.000 0.503 186 A N 1.958 124.819 122.820 0.070 0.000 1.859 186 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 186 A C 2.249 179.965 177.584 0.220 0.000 1.198 186 A CA 1.907 54.059 52.037 0.193 0.000 0.629 186 A CB -1.112 18.022 19.000 0.223 0.000 0.830 186 A HN 0.835 nan 8.150 nan 0.000 0.446 187 R N -0.476 120.137 120.500 0.189 0.000 2.096 187 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 187 R C 2.227 178.473 176.300 -0.089 0.000 1.139 187 R CA 1.734 57.868 56.100 0.056 0.000 0.952 187 R CB -0.375 29.952 30.300 0.045 0.000 0.854 187 R HN 0.565 nan 8.270 nan 0.000 0.436 188 E N -0.306 119.846 120.200 -0.080 0.000 2.047 188 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 188 E C 1.904 178.402 176.600 -0.170 0.000 0.987 188 E CA 1.418 57.726 56.400 -0.153 0.000 0.799 188 E CB -0.372 29.268 29.700 -0.100 0.000 0.752 188 E HN 0.349 nan 8.360 nan 0.000 0.449 189 A N 0.816 123.578 122.820 -0.096 0.000 1.978 189 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 189 A C 2.572 180.080 177.584 -0.126 0.000 1.170 189 A CA 1.579 53.563 52.037 -0.089 0.000 0.636 189 A CB -0.634 18.336 19.000 -0.050 0.000 0.810 189 A HN 0.153 nan 8.150 nan 0.000 0.448 190 V N -0.031 119.782 119.914 -0.169 0.000 2.343 190 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 190 V C 2.434 178.390 176.094 -0.231 0.000 1.051 190 V CA 2.435 64.586 62.300 -0.248 0.000 1.036 190 V CB -0.664 30.901 31.823 -0.430 0.000 0.654 190 V HN 0.589 nan 8.190 nan 0.000 0.451 191 K N -0.495 119.717 120.400 -0.314 0.000 2.031 191 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 191 K C 2.309 178.766 176.600 -0.239 0.000 1.049 191 K CA 1.169 57.206 56.287 -0.417 0.000 0.939 191 K CB -0.277 31.611 32.500 -1.018 0.000 0.717 191 K HN 0.226 nan 8.250 nan 0.000 0.438 192 Q N 1.063 120.721 119.800 -0.235 0.000 2.077 192 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 192 Q C 1.981 178.004 176.000 0.038 0.000 0.989 192 Q CA 2.217 58.005 55.803 -0.025 0.000 0.853 192 Q CB -0.501 28.209 28.738 -0.047 0.000 0.907 192 Q HN 0.369 nan 8.270 nan 0.000 0.418 193 A N 0.056 122.867 122.820 -0.014 0.000 1.865 193 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 193 A C 2.283 179.917 177.584 0.084 0.000 1.191 193 A CA 2.270 54.315 52.037 0.014 0.000 0.623 193 A CB -1.333 17.648 19.000 -0.032 0.000 0.826 193 A HN 0.490 nan 8.150 nan 0.000 0.444 194 A N -0.451 122.423 122.820 0.091 0.000 1.986 194 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 194 A C 2.124 179.901 177.584 0.322 0.000 1.171 194 A CA 2.268 54.428 52.037 0.204 0.000 0.640 194 A CB -0.463 18.624 19.000 0.144 0.000 0.811 194 A HN 0.627 nan 8.150 nan 0.000 0.451 195 K N -0.423 120.128 120.400 0.252 0.000 2.007 195 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 195 K C 1.790 178.522 176.600 0.220 0.000 1.047 195 K CA 1.323 57.760 56.287 0.250 0.000 0.937 195 K CB -0.252 32.405 32.500 0.262 0.000 0.718 195 K HN 0.335 nan 8.250 nan 0.000 0.438 196 I N 1.724 122.387 120.570 0.156 0.000 2.248 196 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 196 I C 2.265 178.447 176.117 0.107 0.000 1.107 196 I CA 1.454 62.819 61.300 0.107 0.000 1.373 196 I CB -1.031 37.010 38.000 0.069 0.000 1.055 196 I HN 0.242 nan 8.210 nan 0.000 0.418 197 I N -0.624 120.030 120.570 0.140 0.000 2.286 197 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 197 I C 2.534 178.674 176.117 0.038 0.000 1.104 197 I CA 1.251 62.603 61.300 0.086 0.000 1.397 197 I CB -0.532 37.541 38.000 0.123 0.000 1.072 197 I HN 0.016 nan 8.210 nan 0.000 0.417 198 Y N 0.366 120.730 120.300 0.107 0.000 2.224 198 Y HA -0.110 4.440 4.550 -0.000 0.000 0.289 198 Y C 1.358 177.304 175.900 0.076 0.000 1.146 198 Y CA 0.559 58.743 58.100 0.140 0.000 1.182 198 Y CB -0.328 38.243 38.460 0.185 0.000 0.983 198 Y HN 0.002 nan 8.280 nan 0.000 0.524 202 H N 0.680 119.609 119.070 -0.235 0.000 2.529 202 H HA 0.167 4.723 4.556 -0.000 0.000 0.277 202 H C 1.548 176.740 175.328 -0.228 0.000 0.999 202 H CA 1.896 57.712 56.048 -0.387 0.000 1.256 202 H CB 0.234 29.517 29.762 -0.797 0.000 1.402 202 H HN 0.409 nan 8.280 nan 0.000 0.566 203 E N 0.481 120.547 120.200 -0.223 0.000 2.160 203 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 203 E C 0.638 177.112 176.600 -0.209 0.000 0.991 203 E CA 1.267 57.545 56.400 -0.203 0.000 0.810 203 E CB -0.214 29.438 29.700 -0.081 0.000 0.742 203 E HN 0.599 nan 8.360 nan 0.000 0.466 204 D N -0.731 119.564 120.400 -0.175 0.000 2.395 204 D HA 0.058 4.698 4.640 -0.000 0.000 0.250 204 D C 0.124 176.324 176.300 -0.167 0.000 1.203 204 D CA 0.314 54.237 54.000 -0.129 0.000 0.872 204 D CB -0.258 40.494 40.800 -0.080 0.000 0.941 204 D HN 0.173 nan 8.370 nan 0.000 0.504 205 N N -0.030 118.497 118.700 -0.289 0.000 2.058 205 N HA -0.088 4.652 4.740 -0.000 0.000 0.221 205 N C -0.782 174.429 175.510 -0.497 0.000 1.418 205 N CA -0.228 52.640 53.050 -0.304 0.000 0.826 205 N CB 0.281 38.625 38.487 -0.239 0.000 1.175 205 N HN -0.022 nan 8.380 nan 0.000 0.563 206 K N 1.276 121.375 120.400 -0.502 0.000 2.036 206 K HA -0.065 4.255 4.320 -0.000 0.000 0.246 206 K C -0.956 175.554 176.600 -0.150 0.000 1.189 206 K CA 0.539 56.586 56.287 -0.399 0.000 1.255 206 K CB -0.152 32.229 32.500 -0.198 0.000 0.909 206 K HN 0.077 nan 8.250 nan 0.000 0.382 207 D N 3.135 123.664 120.400 0.214 0.000 2.269 207 D HA 0.530 5.170 4.640 -0.000 0.000 0.244 207 D C -0.568 175.879 176.300 0.247 0.000 0.992 207 D CA -0.783 53.363 54.000 0.244 0.000 0.894 207 D CB 0.866 41.735 40.800 0.115 0.000 1.248 207 D HN 0.434 nan 8.370 nan 0.000 0.468 208 F N -0.554 119.296 119.950 -0.168 0.000 2.876 208 F HA 0.714 5.241 4.527 -0.000 0.000 0.358 208 F C -0.881 174.815 175.800 -0.173 0.000 1.209 208 F CA -0.980 56.891 58.000 -0.214 0.000 1.051 208 F CB 1.386 40.125 39.000 -0.435 0.000 1.474 208 F HN 0.219 nan 8.300 nan 0.000 0.521 209 E N 1.491 121.548 120.200 -0.239 0.000 2.287 209 E HA 0.375 4.725 4.350 -0.000 0.000 0.274 209 E C -2.112 174.410 176.600 -0.130 0.000 0.896 209 E CA -0.913 55.312 56.400 -0.293 0.000 0.788 209 E CB 2.467 32.101 29.700 -0.109 0.000 1.244 209 E HN 0.747 nan 8.360 nan 0.000 0.408 210 L N 3.272 124.383 121.223 -0.188 0.000 2.395 210 L HA 0.451 4.791 4.340 -0.000 0.000 0.269 210 L C -0.684 176.214 176.870 0.047 0.000 1.133 210 L CA 0.386 55.238 54.840 0.020 0.000 0.812 210 L CB 1.179 43.287 42.059 0.081 0.000 1.125 210 L HN 0.644 nan 8.230 nan 0.000 0.452 211 E N 4.221 124.470 120.200 0.082 0.000 2.290 211 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 211 E C -1.670 174.976 176.600 0.078 0.000 0.889 211 E CA -0.653 55.806 56.400 0.098 0.000 0.760 211 E CB 1.461 31.237 29.700 0.126 0.000 1.206 211 E HN 0.471 nan 8.360 nan 0.000 0.419 212 I N 2.047 122.648 120.570 0.051 0.000 2.828 212 I HA 0.447 4.617 4.170 -0.000 0.000 0.302 212 I C -0.219 175.843 176.117 -0.091 0.000 1.101 212 I CA -0.748 60.539 61.300 -0.020 0.000 1.031 212 I CB 1.585 39.530 38.000 -0.092 0.000 1.231 212 I HN 0.604 nan 8.210 nan 0.000 0.427 213 S N 3.574 119.212 115.700 -0.104 0.000 2.570 213 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 213 S C -1.899 172.766 174.600 0.109 0.000 1.149 213 S CA -0.672 57.408 58.200 -0.200 0.000 0.837 213 S CB 2.950 65.805 63.200 -0.575 0.000 1.124 213 S HN 0.750 nan 8.310 nan 0.000 0.465 214 W N -0.528 120.626 121.300 -0.245 0.000 3.137 214 W HA 0.766 5.426 4.660 -0.000 0.000 0.324 214 W C -1.986 174.472 176.519 -0.102 0.000 1.253 214 W CA -2.210 55.073 57.345 -0.104 0.000 1.183 214 W CB 0.665 30.064 29.460 -0.103 0.000 1.424 214 W HN 1.082 nan 8.180 nan 0.000 0.566 215 C N 3.262 122.593 119.300 0.051 0.000 2.478 215 C HA 0.727 5.187 4.460 -0.000 0.000 0.334 215 C C -0.815 174.096 174.990 -0.131 0.000 1.106 215 C CA -0.007 58.971 59.018 -0.066 0.000 1.363 215 C CB 0.001 27.830 27.740 0.148 0.000 1.941 215 C HN 0.700 nan 8.230 nan 0.000 0.436 216 S N 4.369 119.881 115.700 -0.314 0.000 2.557 216 S HA 0.452 4.922 4.470 -0.000 0.000 0.291 216 S C 0.516 174.990 174.600 -0.210 0.000 1.116 216 S CA -0.627 57.420 58.200 -0.256 0.000 0.992 216 S CB 1.304 64.281 63.200 -0.371 0.000 1.028 216 S HN 0.921 nan 8.310 nan 0.000 0.484 217 L N 5.154 126.307 121.223 -0.116 0.000 2.187 217 L HA 0.060 4.400 4.340 -0.000 0.000 0.213 217 L C 1.667 178.477 176.870 -0.100 0.000 1.100 217 L CA 2.486 57.276 54.840 -0.082 0.000 0.765 217 L CB -0.648 41.385 42.059 -0.044 0.000 0.904 217 L HN 0.807 nan 8.230 nan 0.000 0.437 218 S N -2.060 113.565 115.700 -0.126 0.000 2.506 218 S HA 0.489 4.959 4.470 -0.000 0.000 0.245 218 S C 1.013 175.516 174.600 -0.162 0.000 1.088 218 S CA -0.109 58.024 58.200 -0.111 0.000 1.099 218 S CB -0.028 63.127 63.200 -0.075 0.000 0.805 218 S HN 0.378 nan 8.310 nan 0.000 0.461 219 G N 0.742 109.496 108.800 -0.077 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 -0.025 174.889 174.900 0.023 0.000 1.015 219 G CA -0.318 44.772 45.100 -0.017 0.000 0.891 219 G HN 0.475 nan 8.290 nan 0.000 0.510 220 L N 1.052 122.268 121.223 -0.013 0.000 2.334 220 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 220 L C 0.013 176.909 176.870 0.044 0.000 1.036 220 L CA -1.276 53.590 54.840 0.043 0.000 0.807 220 L CB 1.582 43.657 42.059 0.027 0.000 1.231 220 L HN 0.114 nan 8.230 nan 0.000 0.438 221 H N 3.816 122.899 119.070 0.023 0.000 2.690 221 H HA 0.361 4.917 4.556 -0.000 0.000 0.314 221 H C -1.279 174.094 175.328 0.075 0.000 1.069 221 H CA 0.010 56.076 56.048 0.029 0.000 1.436 221 H CB 0.807 30.571 29.762 0.004 0.000 1.462 221 H HN 0.572 nan 8.280 nan 0.000 0.511 222 K N 4.369 124.583 120.400 -0.310 0.000 2.508 222 K HA 0.249 4.569 4.320 -0.000 0.000 0.260 222 K C -1.123 175.473 176.600 -0.007 0.000 0.949 222 K CA -0.808 55.486 56.287 0.012 0.000 0.834 222 K CB 1.855 34.431 32.500 0.126 0.000 1.365 222 K HN 0.192 nan 8.250 nan 0.000 0.437 223 F N 0.938 120.922 119.950 0.056 0.000 2.375 223 F HA 0.188 4.715 4.527 -0.000 0.000 0.333 223 F C 0.508 176.346 175.800 0.063 0.000 1.104 223 F CA -0.649 57.387 58.000 0.061 0.000 1.149 223 F CB 1.005 40.045 39.000 0.067 0.000 1.190 223 F HN 0.044 nan 8.300 nan 0.000 0.533 224 V N 4.037 124.003 119.914 0.087 0.000 2.455 224 V HA 0.282 4.402 4.120 -0.000 0.000 0.273 224 V C -0.170 175.943 176.094 0.031 0.000 1.045 224 V CA -0.447 61.810 62.300 -0.072 0.000 0.976 224 V CB 0.588 32.225 31.823 -0.311 0.000 0.993 224 V HN 0.683 nan 8.190 nan 0.000 0.475 225 K N 2.754 123.174 120.400 0.034 0.000 2.433 225 K HA 0.804 5.124 4.320 -0.000 0.000 0.252 225 K C 0.834 177.439 176.600 0.007 0.000 1.015 225 K CA -0.209 56.100 56.287 0.035 0.000 0.860 225 K CB 1.673 34.208 32.500 0.059 0.000 1.359 225 K HN 0.758 nan 8.250 nan 0.000 0.452 226 G N 1.384 110.187 108.800 0.005 0.000 2.672 226 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.324 226 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.324 226 G C 0.518 175.409 174.900 -0.014 0.000 1.286 226 G CA 1.035 46.134 45.100 -0.002 0.000 1.004 226 G HN 0.746 nan 8.290 nan 0.000 0.548 227 D N -0.198 120.196 120.400 -0.011 0.000 2.127 227 D HA -0.094 4.546 4.640 -0.000 0.000 0.190 227 D C 2.509 178.785 176.300 -0.039 0.000 1.000 227 D CA 1.660 55.649 54.000 -0.018 0.000 0.839 227 D CB -0.442 40.354 40.800 -0.008 0.000 0.955 227 D HN 0.337 nan 8.370 nan 0.000 0.446 228 L N 0.249 121.440 121.223 -0.053 0.000 2.127 228 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 228 L C 2.021 178.810 176.870 -0.135 0.000 1.089 228 L CA 1.230 56.005 54.840 -0.109 0.000 0.757 228 L CB -0.583 41.384 42.059 -0.153 0.000 0.899 228 L HN 0.052 nan 8.230 nan 0.000 0.434 229 L N -0.867 120.297 121.223 -0.098 0.000 2.007 229 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 229 L C 2.562 179.399 176.870 -0.054 0.000 1.073 229 L CA 1.913 56.704 54.840 -0.083 0.000 0.744 229 L CB -0.932 41.100 42.059 -0.045 0.000 0.898 229 L HN 0.371 nan 8.230 nan 0.000 0.435 230 Q N 0.177 119.954 119.800 -0.039 0.000 2.112 230 Q HA -0.307 4.033 4.340 -0.000 0.000 0.206 230 Q C 2.192 178.174 176.000 -0.030 0.000 0.987 230 Q CA 2.349 58.134 55.803 -0.029 0.000 0.858 230 Q CB -0.407 28.317 28.738 -0.024 0.000 0.905 230 Q HN 0.693 nan 8.270 nan 0.000 0.420 231 E N -1.178 118.999 120.200 -0.037 0.000 2.118 231 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 231 E C 1.631 178.221 176.600 -0.016 0.000 0.992 231 E CA 1.202 57.585 56.400 -0.028 0.000 0.804 231 E CB -0.246 29.426 29.700 -0.046 0.000 0.741 231 E HN 0.440 nan 8.360 nan 0.000 0.458 232 A N 0.917 123.708 122.820 -0.049 0.000 1.898 232 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 232 A C 2.173 179.764 177.584 0.012 0.000 1.183 232 A CA 0.930 52.946 52.037 -0.034 0.000 0.622 232 A CB -0.489 18.456 19.000 -0.092 0.000 0.824 232 A HN 0.327 nan 8.150 nan 0.000 0.444 233 I N 0.274 120.834 120.570 -0.017 0.000 2.208 233 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 233 I C 1.926 177.944 176.117 -0.165 0.000 1.097 233 I CA 1.574 62.833 61.300 -0.069 0.000 1.363 233 I CB -0.404 37.584 38.000 -0.021 0.000 1.051 233 I HN 0.312 nan 8.210 nan 0.000 0.413 234 D N 0.615 120.971 120.400 -0.072 0.000 2.078 234 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 234 D C 1.988 178.252 176.300 -0.059 0.000 0.990 234 D CA 1.377 55.335 54.000 -0.070 0.000 0.827 234 D CB -0.644 40.142 40.800 -0.023 0.000 0.975 234 D HN 0.273 nan 8.370 nan 0.000 0.451 235 F N 1.651 121.523 119.950 -0.131 0.000 2.184 235 F HA -0.297 4.230 4.527 -0.000 0.000 0.301 235 F C 2.091 177.803 175.800 -0.146 0.000 1.076 235 F CA 1.751 59.683 58.000 -0.112 0.000 1.295 235 F CB 0.042 38.989 39.000 -0.088 0.000 1.026 235 F HN -0.059 nan 8.300 nan 0.000 0.494 236 A N -0.409 122.359 122.820 -0.088 0.000 1.850 236 A HA -0.113 4.207 4.320 -0.000 0.000 0.212 236 A C 2.100 179.426 177.584 -0.431 0.000 1.208 236 A CA 1.023 52.891 52.037 -0.282 0.000 0.609 236 A CB -0.830 17.892 19.000 -0.464 0.000 0.860 236 A HN 0.386 nan 8.150 nan 0.000 0.448 237 Q N -0.116 119.360 119.800 -0.540 0.000 2.248 237 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 237 Q C 1.965 177.850 176.000 -0.191 0.000 0.984 237 Q CA 1.904 57.504 55.803 -0.339 0.000 0.875 237 Q CB -0.231 28.360 28.738 -0.246 0.000 0.910 237 Q HN 0.788 nan 8.270 nan 0.000 0.433 238 K N 0.733 121.004 120.400 -0.215 0.000 2.021 238 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 238 K C 1.383 177.863 176.600 -0.201 0.000 1.047 238 K CA 0.861 57.036 56.287 -0.187 0.000 0.943 238 K CB 0.146 32.522 32.500 -0.207 0.000 0.725 238 K HN 0.089 nan 8.250 nan 0.000 0.439 239 E N 0.634 120.660 120.200 -0.290 0.000 2.511 239 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 239 E C 1.509 178.031 176.600 -0.129 0.000 1.066 239 E CA 0.178 56.429 56.400 -0.248 0.000 0.871 239 E CB 0.066 29.540 29.700 -0.376 0.000 0.863 239 E HN 0.407 nan 8.360 nan 0.000 0.520 240 I N 0.849 121.362 120.570 -0.095 0.000 3.564 240 I HA -0.045 4.125 4.170 -0.000 0.000 0.294 240 I C -0.051 176.062 176.117 -0.007 0.000 1.289 240 I CA 0.277 61.571 61.300 -0.010 0.000 1.325 240 I CB 0.189 38.221 38.000 0.053 0.000 1.039 240 I HN -0.025 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 -0.029 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