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 3k3q_1_B DATA FIRST_RESID 2 DATA SEQUENCE QFVNKQFNYK DPVNGVDIAY IKIPNVGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESXX DATA SEQUENCE XXXXXXXXXG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAY 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.080 176.000 0.134 0.000 1.003 2 Q CA 0.000 55.937 55.803 0.223 0.000 1.022 2 Q CB 0.000 28.808 28.738 0.116 0.000 1.108 3 F N 3.416 123.298 119.950 -0.113 0.000 2.120 3 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 3 F C 0.426 176.136 175.800 -0.150 0.000 1.095 3 F CA 1.542 59.256 58.000 -0.477 0.000 1.249 3 F CB 0.672 39.277 39.000 -0.658 0.000 0.995 3 F HN 0.345 nan 8.300 nan 0.000 0.480 4 V N 1.957 121.864 119.914 -0.011 0.000 2.293 4 V HA 0.129 4.249 4.120 -0.000 0.000 0.275 4 V C 0.310 176.375 176.094 -0.048 0.000 1.021 4 V CA -0.484 61.791 62.300 -0.043 0.000 0.815 4 V CB 0.823 32.703 31.823 0.095 0.000 1.025 4 V HN 0.268 nan 8.190 nan 0.000 0.448 5 N N 3.401 122.039 118.700 -0.104 0.000 2.022 5 N HA -0.096 4.644 4.740 -0.000 0.000 0.194 5 N C 0.781 176.182 175.510 -0.181 0.000 1.057 5 N CA 0.711 53.690 53.050 -0.118 0.000 0.849 5 N CB -0.059 38.349 38.487 -0.132 0.000 1.044 5 N HN 0.468 nan 8.380 nan 0.000 0.424 6 K N 0.672 120.891 120.400 -0.302 0.000 2.229 6 K HA 0.067 4.387 4.320 -0.000 0.000 0.250 6 K C -0.168 176.126 176.600 -0.510 0.000 1.016 6 K CA 0.479 56.453 56.287 -0.522 0.000 0.866 6 K CB 0.402 32.275 32.500 -1.044 0.000 1.028 6 K HN 0.062 nan 8.250 nan 0.000 0.514 7 Q N 1.595 121.094 119.800 -0.501 0.000 2.347 7 Q HA 0.258 4.598 4.340 -0.000 0.000 0.265 7 Q C -1.281 174.532 176.000 -0.312 0.000 1.024 7 Q CA -0.357 55.277 55.803 -0.281 0.000 0.731 7 Q CB 0.877 29.543 28.738 -0.120 0.000 1.245 7 Q HN 0.356 nan 8.270 nan 0.000 0.472 8 F N 1.520 121.469 119.950 -0.002 0.000 2.418 8 F HA 0.288 4.815 4.527 -0.000 0.000 0.341 8 F C 0.774 176.557 175.800 -0.030 0.000 1.120 8 F CA -0.232 57.771 58.000 0.006 0.000 1.232 8 F CB 0.749 39.745 39.000 -0.006 0.000 1.175 8 F HN 0.311 nan 8.300 nan 0.000 0.569 9 N N 1.150 119.983 118.700 0.222 0.000 2.504 9 N HA 0.142 4.882 4.740 -0.000 0.000 0.280 9 N C 0.267 175.893 175.510 0.193 0.000 1.052 9 N CA -0.583 52.554 53.050 0.146 0.000 0.887 9 N CB 0.612 39.168 38.487 0.116 0.000 1.323 9 N HN 0.534 nan 8.380 nan 0.000 0.509 10 Y N 2.693 122.996 120.300 0.005 0.000 2.170 10 Y HA -0.385 4.165 4.550 -0.000 0.000 0.274 10 Y C 1.351 177.404 175.900 0.255 0.000 1.253 10 Y CA 2.070 60.234 58.100 0.106 0.000 1.133 10 Y CB 0.155 38.645 38.460 0.049 0.000 0.941 10 Y HN 0.484 nan 8.280 nan 0.000 0.518 11 K N 0.381 120.856 120.400 0.125 0.000 2.504 11 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 11 K C 0.005 176.629 176.600 0.040 0.000 1.036 11 K CA 0.432 56.746 56.287 0.045 0.000 0.984 11 K CB -0.274 32.293 32.500 0.112 0.000 0.788 11 K HN 0.314 nan 8.250 nan 0.000 0.488 12 D N 2.839 123.300 120.400 0.101 0.000 2.506 12 D HA -0.013 4.627 4.640 -0.000 0.000 0.234 12 D C -2.171 174.160 176.300 0.051 0.000 1.143 12 D CA -0.910 53.156 54.000 0.109 0.000 0.871 12 D CB 0.435 41.359 40.800 0.207 0.000 1.190 12 D HN 0.100 nan 8.370 nan 0.000 0.459 13 P HA -0.000 nan 4.420 nan 0.000 0.275 13 P C 0.082 177.388 177.300 0.011 0.000 1.227 13 P CA -0.500 62.615 63.100 0.026 0.000 0.781 13 P CB 0.765 32.486 31.700 0.036 0.000 0.906 14 V N 0.702 120.613 119.914 -0.004 0.000 3.096 14 V HA 0.159 4.278 4.120 -0.000 0.000 0.306 14 V C 0.837 176.941 176.094 0.016 0.000 1.088 14 V CA 0.418 62.704 62.300 -0.024 0.000 1.129 14 V CB -0.135 31.694 31.823 0.009 0.000 1.014 14 V HN 0.780 nan 8.190 nan 0.000 0.486 15 N N -0.074 118.636 118.700 0.016 0.000 2.036 15 N HA 0.323 5.063 4.740 -0.000 0.000 0.228 15 N C 1.079 176.614 175.510 0.042 0.000 1.368 15 N CA 0.413 53.483 53.050 0.032 0.000 0.846 15 N CB 0.695 39.203 38.487 0.035 0.000 1.145 15 N HN 1.720 nan 8.380 nan 0.000 0.502 16 G N -0.336 108.494 108.800 0.050 0.000 2.175 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 16 G C 0.548 175.510 174.900 0.103 0.000 0.979 16 G CA 0.958 46.104 45.100 0.076 0.000 0.663 16 G HN 0.296 nan 8.290 nan 0.000 0.533 17 V N 0.192 120.159 119.914 0.088 0.000 3.001 17 V HA 0.204 4.324 4.120 -0.000 0.000 0.228 17 V C 1.859 177.978 176.094 0.042 0.000 1.204 17 V CA 1.878 64.224 62.300 0.078 0.000 1.247 17 V CB 0.252 32.097 31.823 0.036 0.000 1.093 17 V HN 0.444 nan 8.190 nan 0.000 0.504 18 D N -0.793 119.597 120.400 -0.017 0.000 2.469 18 D HA 0.230 4.870 4.640 -0.000 0.000 0.213 18 D C 0.183 176.354 176.300 -0.214 0.000 1.135 18 D CA 0.217 54.110 54.000 -0.178 0.000 0.834 18 D CB 0.549 41.339 40.800 -0.017 0.000 1.009 18 D HN 0.422 nan 8.370 nan 0.000 0.507 19 I N 0.774 121.287 120.570 -0.095 0.000 2.534 19 I HA 0.691 4.861 4.170 -0.000 0.000 0.286 19 I C -0.978 175.022 176.117 -0.195 0.000 1.094 19 I CA -0.818 60.313 61.300 -0.282 0.000 1.055 19 I CB 1.932 39.829 38.000 -0.170 0.000 1.225 19 I HN 0.095 nan 8.210 nan 0.000 0.435 20 A N 4.677 127.338 122.820 -0.266 0.000 2.586 20 A HA 0.716 5.036 4.320 -0.000 0.000 0.291 20 A C -2.081 175.327 177.584 -0.293 0.000 1.062 20 A CA -0.520 51.413 52.037 -0.173 0.000 0.666 20 A CB 1.017 20.023 19.000 0.009 0.000 1.281 20 A HN 0.484 nan 8.150 nan 0.000 0.421 21 Y N 0.347 120.571 120.300 -0.126 0.000 2.301 21 Y HA 0.635 5.184 4.550 -0.000 0.000 0.325 21 Y C 0.855 176.658 175.900 -0.162 0.000 1.203 21 Y CA 0.683 58.705 58.100 -0.131 0.000 1.255 21 Y CB 1.185 39.586 38.460 -0.099 0.000 1.232 21 Y HN 0.737 nan 8.280 nan 0.000 0.501 22 I N -1.277 119.259 120.570 -0.056 0.000 3.279 22 I HA 0.695 4.865 4.170 -0.000 0.000 0.315 22 I C -1.671 174.332 176.117 -0.189 0.000 1.187 22 I CA -1.326 59.869 61.300 -0.175 0.000 0.953 22 I CB 2.896 40.702 38.000 -0.323 0.000 1.279 22 I HN 0.381 nan 8.210 nan 0.000 0.465 23 K N 2.306 122.560 120.400 -0.243 0.000 2.469 23 K HA 0.640 4.960 4.320 -0.000 0.000 0.254 23 K C -1.505 174.948 176.600 -0.246 0.000 0.939 23 K CA -0.745 55.389 56.287 -0.255 0.000 0.812 23 K CB 3.036 35.375 32.500 -0.268 0.000 1.301 23 K HN 0.537 nan 8.250 nan 0.000 0.433 24 I N 3.355 123.794 120.570 -0.217 0.000 2.339 24 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 24 I C -1.759 174.202 176.117 -0.260 0.000 0.994 24 I CA -2.426 58.760 61.300 -0.190 0.000 1.191 24 I CB 1.489 39.428 38.000 -0.101 0.000 1.343 24 I HN 0.337 nan 8.210 nan 0.000 0.458 25 P HA -0.170 nan 4.420 nan 0.000 0.215 25 P C 0.854 177.979 177.300 -0.292 0.000 1.157 25 P CA 1.307 64.257 63.100 -0.250 0.000 0.874 25 P CB 0.099 31.676 31.700 -0.206 0.000 0.790 26 N N -0.611 117.806 118.700 -0.471 0.000 2.466 26 N HA 0.004 4.744 4.740 -0.000 0.000 0.211 26 N C 0.566 175.801 175.510 -0.459 0.000 1.256 26 N CA 0.354 53.065 53.050 -0.566 0.000 0.840 26 N CB 0.080 37.958 38.487 -1.015 0.000 1.079 26 N HN 0.053 nan 8.380 nan 0.000 0.466 27 V N -1.660 118.087 119.914 -0.278 0.000 3.562 27 V HA 0.244 4.364 4.120 -0.000 0.000 0.270 27 V C 1.378 177.426 176.094 -0.077 0.000 1.418 27 V CA 0.513 62.746 62.300 -0.112 0.000 1.033 27 V CB 0.377 32.165 31.823 -0.058 0.000 0.820 27 V HN 0.403 nan 8.190 nan 0.000 0.441 28 G N 0.866 109.600 108.800 -0.110 0.000 2.531 28 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.274 28 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.274 28 G C -0.072 174.783 174.900 -0.076 0.000 1.159 28 G CA 0.306 45.357 45.100 -0.081 0.000 0.969 28 G HN 0.441 nan 8.290 nan 0.000 0.554 29 Q N 1.251 121.020 119.800 -0.051 0.000 2.286 29 Q HA 0.614 4.954 4.340 -0.000 0.000 0.267 29 Q C 0.417 176.387 176.000 -0.050 0.000 1.028 29 Q CA 1.188 56.962 55.803 -0.049 0.000 0.901 29 Q CB 0.315 29.034 28.738 -0.031 0.000 1.183 29 Q HN 0.903 nan 8.270 nan 0.000 0.392 30 M N 0.872 120.425 119.600 -0.077 0.000 2.426 30 M HA 0.422 4.902 4.480 -0.000 0.000 0.289 30 M C -1.397 174.830 176.300 -0.122 0.000 1.168 30 M CA -1.073 54.169 55.300 -0.097 0.000 0.933 30 M CB 1.658 34.169 32.600 -0.149 0.000 1.750 30 M HN 0.117 nan 8.290 nan 0.000 0.494 31 Q N 2.099 121.834 119.800 -0.108 0.000 2.332 31 Q HA 0.448 4.787 4.340 -0.000 0.000 0.263 31 Q C -2.424 173.494 176.000 -0.137 0.000 0.979 31 Q CA -1.121 54.623 55.803 -0.098 0.000 0.885 31 Q CB 0.542 29.248 28.738 -0.053 0.000 1.218 31 Q HN 0.482 nan 8.270 nan 0.000 0.405 32 P HA 0.024 nan 4.420 nan 0.000 0.269 32 P C -0.929 176.403 177.300 0.053 0.000 1.215 32 P CA -0.129 62.932 63.100 -0.066 0.000 0.780 32 P CB 0.590 32.263 31.700 -0.045 0.000 0.898 33 V N -0.750 119.194 119.914 0.050 0.000 2.577 33 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 33 V C -0.102 175.993 176.094 0.002 0.000 1.042 33 V CA -1.347 61.014 62.300 0.101 0.000 0.872 33 V CB 1.529 33.345 31.823 -0.012 0.000 0.998 33 V HN 0.348 nan 8.190 nan 0.000 0.423 34 K N 2.806 123.088 120.400 -0.197 0.000 2.524 34 K HA 0.511 4.830 4.320 -0.000 0.000 0.279 34 K C 0.091 176.541 176.600 -0.251 0.000 0.993 34 K CA 0.867 56.770 56.287 -0.640 0.000 1.030 34 K CB 0.479 32.533 32.500 -0.743 0.000 0.891 34 K HN 1.226 nan 8.250 nan 0.000 0.488 35 A N 3.892 126.474 122.820 -0.397 0.000 2.532 35 A HA 0.779 5.098 4.320 -0.000 0.000 0.290 35 A C -1.610 175.722 177.584 -0.419 0.000 1.143 35 A CA -0.828 51.159 52.037 -0.082 0.000 0.728 35 A CB 0.861 19.900 19.000 0.065 0.000 1.317 35 A HN 0.587 nan 8.150 nan 0.000 0.414 36 F N 0.098 120.151 119.950 0.172 0.000 2.561 36 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 36 F C 0.212 175.705 175.800 -0.511 0.000 1.126 36 F CA -0.447 57.370 58.000 -0.305 0.000 0.918 36 F CB 2.477 41.147 39.000 -0.550 0.000 1.199 36 F HN 0.532 nan 8.300 nan 0.000 0.444 37 K N 4.767 124.609 120.400 -0.930 0.000 2.244 37 K HA 0.333 4.653 4.320 -0.000 0.000 0.263 37 K C 0.879 177.126 176.600 -0.590 0.000 1.103 37 K CA -0.215 55.341 56.287 -1.217 0.000 0.966 37 K CB 0.232 31.697 32.500 -1.725 0.000 1.429 37 K HN 0.853 nan 8.250 nan 0.000 0.434 38 I N -0.295 120.049 120.570 -0.377 0.000 2.928 38 I HA 0.119 4.289 4.170 -0.000 0.000 0.266 38 I C 0.343 176.368 176.117 -0.154 0.000 1.234 38 I CA 0.280 61.517 61.300 -0.103 0.000 1.483 38 I CB -0.195 37.744 38.000 -0.100 0.000 1.097 38 I HN 0.546 nan 8.210 nan 0.000 0.455 39 H N -0.305 118.519 119.070 -0.410 0.000 2.950 39 H HA 0.378 4.934 4.556 -0.000 0.000 0.307 39 H C -1.019 174.097 175.328 -0.354 0.000 1.403 39 H CA -0.872 54.891 56.048 -0.476 0.000 1.145 39 H CB 0.839 30.149 29.762 -0.753 0.000 1.844 39 H HN -0.000 nan 8.280 nan 0.000 0.515 40 N N 2.012 120.391 118.700 -0.534 0.000 2.411 40 N HA 0.082 4.822 4.740 -0.000 0.000 0.261 40 N C -0.320 175.177 175.510 -0.021 0.000 1.248 40 N CA 0.711 53.607 53.050 -0.256 0.000 0.885 40 N CB 0.320 38.639 38.487 -0.279 0.000 1.062 40 N HN 0.546 nan 8.380 nan 0.000 0.471 41 K N 0.528 120.933 120.400 0.007 0.000 3.472 41 K HA -0.196 4.124 4.320 -0.000 0.000 0.315 41 K C -0.744 175.944 176.600 0.146 0.000 1.320 41 K CA 0.938 57.294 56.287 0.115 0.000 0.962 41 K CB -1.991 30.583 32.500 0.123 0.000 1.251 41 K HN 0.585 nan 8.250 nan 0.000 0.443 42 I N -0.015 120.580 120.570 0.042 0.000 2.468 42 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 42 I C -0.260 175.822 176.117 -0.058 0.000 1.039 42 I CA -0.759 60.571 61.300 0.049 0.000 1.074 42 I CB 1.124 39.124 38.000 -0.001 0.000 1.228 42 I HN -0.085 nan 8.210 nan 0.000 0.436 43 W N 5.046 126.330 121.300 -0.027 0.000 2.736 43 W HA 0.732 5.392 4.660 -0.000 0.000 0.355 43 W C -0.800 175.748 176.519 0.048 0.000 1.102 43 W CA -0.721 56.617 57.345 -0.012 0.000 1.164 43 W CB 1.609 31.062 29.460 -0.011 0.000 1.422 43 W HN -0.033 nan 8.180 nan 0.000 0.572 44 V N 3.226 123.379 119.914 0.398 0.000 2.525 44 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 44 V C -0.563 175.806 176.094 0.460 0.000 1.034 44 V CA -0.924 61.605 62.300 0.381 0.000 0.863 44 V CB 1.474 33.479 31.823 0.303 0.000 0.999 44 V HN 0.348 nan 8.190 nan 0.000 0.423 45 I N 6.245 127.060 120.570 0.408 0.000 2.388 45 I HA 0.323 4.493 4.170 -0.000 0.000 0.281 45 I C -2.320 173.947 176.117 0.250 0.000 1.046 45 I CA -1.805 59.711 61.300 0.361 0.000 1.187 45 I CB 1.997 40.203 38.000 0.344 0.000 1.351 45 I HN 0.414 nan 8.210 nan 0.000 0.472 46 P HA 0.088 nan 4.420 nan 0.000 0.232 46 P C -0.585 176.580 177.300 -0.226 0.000 1.738 46 P CA 0.492 63.506 63.100 -0.144 0.000 0.948 46 P CB -0.013 31.708 31.700 0.035 0.000 1.943 47 E N 0.620 120.731 120.200 -0.148 0.000 2.416 47 E HA 0.370 4.720 4.350 -0.000 0.000 0.273 47 E C -0.095 176.450 176.600 -0.093 0.000 0.935 47 E CA -0.996 55.373 56.400 -0.052 0.000 0.784 47 E CB 1.513 31.330 29.700 0.195 0.000 1.301 47 E HN -0.001 nan 8.360 nan 0.000 0.454 48 R N 1.592 122.052 120.500 -0.066 0.000 2.316 48 R HA 0.087 4.427 4.340 -0.000 0.000 0.314 48 R C -0.175 176.031 176.300 -0.157 0.000 1.069 48 R CA -0.358 55.700 56.100 -0.070 0.000 0.959 48 R CB -0.103 30.182 30.300 -0.025 0.000 0.987 48 R HN 0.416 nan 8.270 nan 0.000 0.446 49 D N 2.588 122.851 120.400 -0.229 0.000 2.479 49 D HA -0.049 4.591 4.640 -0.000 0.000 0.253 49 D C 0.294 176.310 176.300 -0.474 0.000 1.278 49 D CA 0.294 53.983 54.000 -0.519 0.000 1.145 49 D CB 0.167 40.792 40.800 -0.290 0.000 1.118 49 D HN 0.493 nan 8.370 nan 0.000 0.513 50 T N 0.517 114.735 114.554 -0.559 0.000 3.248 50 T HA 0.217 4.567 4.350 -0.000 0.000 0.271 50 T C 0.771 175.444 174.700 -0.046 0.000 1.005 50 T CA -0.566 61.427 62.100 -0.178 0.000 0.902 50 T CB -0.740 68.143 68.868 0.025 0.000 1.102 50 T HN 0.302 nan 8.240 nan 0.000 0.548 51 F N -1.378 118.601 119.950 0.049 0.000 2.897 51 F HA 0.262 4.789 4.527 -0.000 0.000 0.364 51 F C 2.044 177.891 175.800 0.080 0.000 0.940 51 F CA -0.065 57.967 58.000 0.053 0.000 1.106 51 F CB -0.384 38.645 39.000 0.049 0.000 1.034 51 F HN 0.126 nan 8.300 nan 0.000 0.583 52 T N -1.471 113.085 114.554 0.004 0.000 2.833 52 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 52 T C 0.662 175.393 174.700 0.052 0.000 1.054 52 T CA 1.307 63.441 62.100 0.056 0.000 1.135 52 T CB -0.353 68.349 68.868 -0.277 0.000 0.869 52 T HN 0.228 nan 8.240 nan 0.000 0.466 53 N N 1.368 120.069 118.700 0.003 0.000 2.442 53 N HA 0.345 5.085 4.740 -0.000 0.000 0.274 53 N C -2.509 173.026 175.510 0.043 0.000 1.002 53 N CA -2.183 50.877 53.050 0.016 0.000 0.910 53 N CB 2.309 40.779 38.487 -0.028 0.000 1.244 53 N HN -0.119 nan 8.380 nan 0.000 0.492 54 P HA -0.125 nan 4.420 nan 0.000 0.217 54 P C 0.132 177.455 177.300 0.038 0.000 1.148 54 P CA 1.362 64.495 63.100 0.055 0.000 0.834 54 P CB 0.363 32.091 31.700 0.047 0.000 0.783 55 E N -1.110 119.106 120.200 0.026 0.000 2.463 55 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 55 E C 0.680 177.291 176.600 0.017 0.000 1.083 55 E CA 0.173 56.584 56.400 0.019 0.000 0.872 55 E CB 0.042 29.750 29.700 0.014 0.000 0.966 55 E HN 0.404 nan 8.360 nan 0.000 0.491 56 E N -0.872 119.339 120.200 0.017 0.000 3.362 56 E HA 0.322 4.672 4.350 -0.000 0.000 0.253 56 E C 1.189 177.803 176.600 0.024 0.000 0.962 56 E CA 0.015 56.422 56.400 0.011 0.000 1.399 56 E CB 0.135 29.823 29.700 -0.020 0.000 1.668 56 E HN 0.085 nan 8.360 nan 0.000 0.563 57 G N 0.337 109.151 108.800 0.022 0.000 2.268 57 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.240 57 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.240 57 G C -0.004 174.919 174.900 0.038 0.000 1.010 57 G CA 0.337 45.462 45.100 0.042 0.000 0.618 57 G HN 0.370 nan 8.290 nan 0.000 0.516 58 D N 1.151 121.570 120.400 0.033 0.000 2.456 58 D HA 0.451 5.091 4.640 -0.000 0.000 0.219 58 D C 1.630 177.957 176.300 0.046 0.000 1.126 58 D CA -0.324 53.694 54.000 0.030 0.000 0.890 58 D CB 0.418 41.228 40.800 0.018 0.000 1.025 58 D HN 0.289 nan 8.370 nan 0.000 0.511 59 L N 2.564 123.817 121.223 0.050 0.000 2.693 59 L HA 0.027 4.367 4.340 -0.000 0.000 0.242 59 L C 0.356 177.289 176.870 0.104 0.000 1.157 59 L CA 0.229 55.116 54.840 0.079 0.000 0.929 59 L CB -0.597 41.502 42.059 0.067 0.000 1.103 59 L HN 0.066 nan 8.230 nan 0.000 0.430 60 N N -0.326 118.402 118.700 0.047 0.000 2.489 60 N HA 0.320 5.060 4.740 -0.000 0.000 0.284 60 N C -2.485 172.912 175.510 -0.189 0.000 1.158 60 N CA -1.457 51.565 53.050 -0.047 0.000 0.965 60 N CB 0.613 39.061 38.487 -0.065 0.000 1.195 60 N HN -0.183 nan 8.380 nan 0.000 0.506 61 P HA 0.135 nan 4.420 nan 0.000 0.268 61 P C -2.267 174.812 177.300 -0.368 0.000 1.204 61 P CA -0.557 62.034 63.100 -0.848 0.000 0.768 61 P CB 0.110 31.372 31.700 -0.730 0.000 0.842 62 P HA 0.010 nan 4.420 nan 0.000 0.273 62 P C -1.580 175.655 177.300 -0.109 0.000 1.258 62 P CA -0.680 62.352 63.100 -0.113 0.000 0.802 62 P CB -0.886 30.782 31.700 -0.053 0.000 1.040 63 P HA -0.181 nan 4.420 nan 0.000 0.211 63 P C 1.134 178.398 177.300 -0.060 0.000 1.181 63 P CA 1.620 64.686 63.100 -0.056 0.000 0.929 63 P CB 0.161 31.839 31.700 -0.036 0.000 0.789 64 E N -1.439 118.732 120.200 -0.049 0.000 2.430 64 E HA 0.458 4.808 4.350 -0.000 0.000 0.253 64 E C 0.151 176.722 176.600 -0.049 0.000 0.903 64 E CA -0.066 56.308 56.400 -0.044 0.000 1.082 64 E CB 0.238 29.921 29.700 -0.028 0.000 1.751 64 E HN 0.053 nan 8.360 nan 0.000 0.530 65 A N 0.364 123.166 122.820 -0.030 0.000 2.539 65 A HA 0.541 4.861 4.320 -0.000 0.000 0.296 65 A C -1.651 175.936 177.584 0.004 0.000 1.073 65 A CA -0.810 51.216 52.037 -0.019 0.000 0.700 65 A CB 1.336 20.330 19.000 -0.010 0.000 1.296 65 A HN 0.064 nan 8.150 nan 0.000 0.405 66 K N 1.322 121.740 120.400 0.031 0.000 2.285 66 K HA 0.403 4.722 4.320 -0.000 0.000 0.286 66 K C -0.130 176.491 176.600 0.035 0.000 1.072 66 K CA -0.268 56.051 56.287 0.054 0.000 0.913 66 K CB 0.789 33.358 32.500 0.115 0.000 1.067 66 K HN 0.524 nan 8.250 nan 0.000 0.479 67 Q N 2.175 121.989 119.800 0.023 0.000 2.383 67 Q HA 0.044 4.384 4.340 -0.000 0.000 0.210 67 Q C -0.732 175.275 176.000 0.012 0.000 0.891 67 Q CA -0.119 55.692 55.803 0.014 0.000 0.985 67 Q CB -0.714 28.029 28.738 0.008 0.000 1.409 67 Q HN 0.528 nan 8.270 nan 0.000 0.391 68 V N -4.290 115.636 119.914 0.019 0.000 3.114 68 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 68 V C -1.978 174.130 176.094 0.023 0.000 1.168 68 V CA -1.831 60.479 62.300 0.016 0.000 1.015 68 V CB 1.245 33.076 31.823 0.014 0.000 1.050 68 V HN 0.005 nan 8.190 nan 0.000 0.433 69 P HA -0.048 nan 4.420 nan 0.000 0.214 69 P C 0.339 177.660 177.300 0.036 0.000 1.163 69 P CA 1.985 65.103 63.100 0.030 0.000 0.889 69 P CB -0.103 31.619 31.700 0.036 0.000 0.790 70 V N -5.727 114.215 119.914 0.048 0.000 3.141 70 V HA 0.863 4.982 4.120 -0.000 0.000 0.312 70 V C -0.903 175.201 176.094 0.017 0.000 1.157 70 V CA -0.777 61.542 62.300 0.031 0.000 1.041 70 V CB 2.005 33.837 31.823 0.014 0.000 1.071 70 V HN 0.131 nan 8.190 nan 0.000 0.441 71 S N 0.736 116.433 115.700 -0.005 0.000 2.583 71 S HA 0.584 5.054 4.470 -0.000 0.000 0.294 71 S C -1.683 172.891 174.600 -0.043 0.000 1.121 71 S CA -0.595 57.571 58.200 -0.058 0.000 0.910 71 S CB 0.978 64.214 63.200 0.061 0.000 1.102 71 S HN 1.718 nan 8.310 nan 0.000 0.451 72 Y N 2.588 122.638 120.300 -0.417 0.000 2.429 72 Y HA 0.781 5.331 4.550 -0.000 0.000 0.342 72 Y C -1.730 173.844 175.900 -0.543 0.000 1.004 72 Y CA -1.015 56.862 58.100 -0.372 0.000 1.075 72 Y CB 1.427 39.592 38.460 -0.492 0.000 1.214 72 Y HN 0.828 nan 8.280 nan 0.000 0.455 73 Y N 3.083 122.912 120.300 -0.784 0.000 2.512 73 Y HA 0.518 5.068 4.550 -0.000 0.000 0.348 73 Y C -0.997 174.483 175.900 -0.701 0.000 0.990 73 Y CA -1.031 56.741 58.100 -0.547 0.000 1.033 73 Y CB 2.214 40.498 38.460 -0.293 0.000 1.259 73 Y HN 0.575 nan 8.280 nan 0.000 0.461 74 D N -0.026 120.244 120.400 -0.217 0.000 2.205 74 D HA 0.037 4.676 4.640 -0.000 0.000 0.168 74 D C -0.302 176.021 176.300 0.039 0.000 1.167 74 D CA -0.045 53.884 54.000 -0.117 0.000 0.834 74 D CB 1.071 41.794 40.800 -0.128 0.000 2.599 74 D HN 0.491 nan 8.370 nan 0.000 0.497 75 S N 1.062 116.792 115.700 0.049 0.000 2.558 75 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 75 S C 1.420 176.069 174.600 0.081 0.000 0.975 75 S CA 1.041 59.282 58.200 0.069 0.000 0.912 75 S CB -0.223 63.005 63.200 0.046 0.000 0.776 75 S HN 0.498 nan 8.310 nan 0.000 0.526 76 T N -2.113 112.501 114.554 0.101 0.000 3.086 76 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 76 T C 0.141 174.924 174.700 0.139 0.000 1.074 76 T CA -0.569 61.589 62.100 0.096 0.000 0.988 76 T CB -0.679 68.242 68.868 0.087 0.000 0.988 76 T HN 0.400 nan 8.240 nan 0.000 0.530 77 Y N 2.346 122.691 120.300 0.075 0.000 2.402 77 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 77 Y C 0.576 176.518 175.900 0.070 0.000 1.076 77 Y CA -2.019 56.148 58.100 0.113 0.000 1.299 77 Y CB 0.340 38.917 38.460 0.196 0.000 1.197 77 Y HN 0.141 nan 8.280 nan 0.000 0.517 78 L N 4.755 125.561 121.223 -0.695 0.000 3.598 78 L HA -0.275 4.065 4.340 -0.000 0.000 0.422 78 L C 0.610 177.301 176.870 -0.298 0.000 1.262 78 L CA 1.530 55.979 54.840 -0.653 0.000 0.889 78 L CB -1.844 39.682 42.059 -0.887 0.000 1.857 78 L HN 0.787 nan 8.230 nan 0.000 0.858 79 S N -4.151 111.450 115.700 -0.164 0.000 2.524 79 S HA 0.282 4.752 4.470 -0.000 0.000 0.222 79 S C 0.777 175.345 174.600 -0.053 0.000 1.040 79 S CA 0.351 58.506 58.200 -0.076 0.000 0.915 79 S CB 0.339 63.529 63.200 -0.017 0.000 0.831 79 S HN 0.778 nan 8.310 nan 0.000 0.492 80 T N 0.703 115.221 114.554 -0.061 0.000 2.806 80 T HA 0.386 4.735 4.350 -0.000 0.000 0.290 80 T C 0.256 174.912 174.700 -0.072 0.000 0.966 80 T CA -0.562 61.521 62.100 -0.028 0.000 1.060 80 T CB 1.139 70.006 68.868 -0.001 0.000 0.927 80 T HN -0.066 nan 8.240 nan 0.000 0.485 81 D N 2.458 122.853 120.400 -0.008 0.000 2.172 81 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 81 D C 1.713 177.987 176.300 -0.044 0.000 0.999 81 D CA 1.470 55.468 54.000 -0.002 0.000 0.856 81 D CB -0.198 40.763 40.800 0.267 0.000 0.934 81 D HN 0.836 nan 8.370 nan 0.000 0.453 82 N N 0.448 119.153 118.700 0.008 0.000 2.120 82 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 82 N C 1.683 177.178 175.510 -0.024 0.000 1.024 82 N CA 0.825 53.885 53.050 0.016 0.000 0.852 82 N CB 0.222 38.727 38.487 0.030 0.000 1.003 82 N HN 0.187 nan 8.380 nan 0.000 0.424 83 E N 0.373 120.538 120.200 -0.059 0.000 2.047 83 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 83 E C 1.880 178.414 176.600 -0.111 0.000 0.987 83 E CA 0.924 57.285 56.400 -0.065 0.000 0.799 83 E CB 0.122 29.768 29.700 -0.090 0.000 0.752 83 E HN 0.335 nan 8.360 nan 0.000 0.449 84 K N 0.776 121.020 120.400 -0.260 0.000 2.074 84 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 84 K C 1.950 178.416 176.600 -0.223 0.000 1.048 84 K CA 1.702 57.751 56.287 -0.398 0.000 0.926 84 K CB -0.173 31.738 32.500 -0.982 0.000 0.713 84 K HN 0.055 nan 8.250 nan 0.000 0.444 85 D N 0.660 120.965 120.400 -0.158 0.000 2.144 85 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 85 D C 1.667 177.982 176.300 0.026 0.000 0.984 85 D CA 1.248 55.258 54.000 0.017 0.000 0.834 85 D CB -0.122 40.736 40.800 0.096 0.000 0.955 85 D HN 0.102 nan 8.370 nan 0.000 0.465 86 N N -1.577 117.137 118.700 0.023 0.000 2.188 86 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 86 N C 1.609 177.152 175.510 0.056 0.000 1.018 86 N CA 1.026 54.098 53.050 0.035 0.000 0.858 86 N CB -0.311 38.195 38.487 0.033 0.000 0.989 86 N HN 0.283 nan 8.380 nan 0.000 0.426 87 Y N 0.447 120.722 120.300 -0.041 0.000 2.097 87 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 87 Y C 2.080 177.992 175.900 0.021 0.000 1.152 87 Y CA 1.439 59.536 58.100 -0.004 0.000 1.136 87 Y CB -0.652 37.784 38.460 -0.040 0.000 0.975 87 Y HN 0.137 nan 8.280 nan 0.000 0.498 88 L N 1.248 122.557 121.223 0.144 0.000 2.013 88 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 88 L C 2.089 178.951 176.870 -0.014 0.000 1.073 88 L CA 1.959 56.817 54.840 0.030 0.000 0.753 88 L CB -0.886 41.113 42.059 -0.100 0.000 0.890 88 L HN 0.149 nan 8.230 nan 0.000 0.432 89 K N -0.344 120.055 120.400 -0.001 0.000 2.097 89 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 89 K C 2.051 178.654 176.600 0.004 0.000 1.049 89 K CA 1.266 57.562 56.287 0.015 0.000 0.933 89 K CB -1.035 31.476 32.500 0.019 0.000 0.717 89 K HN 0.542 nan 8.250 nan 0.000 0.442 90 G N 1.035 109.811 108.800 -0.041 0.000 2.402 90 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 90 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 90 G C 1.704 176.579 174.900 -0.041 0.000 1.162 90 G CA 0.573 45.642 45.100 -0.052 0.000 0.777 90 G HN 0.111 nan 8.290 nan 0.000 0.539 91 V N 0.983 120.835 119.914 -0.103 0.000 2.427 91 V HA -0.157 3.962 4.120 -0.000 0.000 0.248 91 V C 3.115 179.324 176.094 0.191 0.000 1.051 91 V CA 2.228 64.532 62.300 0.007 0.000 1.048 91 V CB -0.898 30.910 31.823 -0.025 0.000 0.666 91 V HN 0.354 nan 8.190 nan 0.000 0.456 92 T N -0.232 114.414 114.554 0.153 0.000 2.652 92 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 92 T C 1.974 176.786 174.700 0.187 0.000 1.039 92 T CA 2.098 64.318 62.100 0.200 0.000 1.153 92 T CB -0.232 68.717 68.868 0.135 0.000 0.863 92 T HN 0.457 nan 8.240 nan 0.000 0.428 93 K N 0.623 121.086 120.400 0.106 0.000 2.032 93 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 93 K C 2.312 178.949 176.600 0.060 0.000 1.048 93 K CA 1.140 57.475 56.287 0.079 0.000 0.927 93 K CB -0.330 32.197 32.500 0.045 0.000 0.712 93 K HN 0.290 nan 8.250 nan 0.000 0.441 94 L N -0.007 121.229 121.223 0.021 0.000 2.042 94 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 94 L C 2.379 179.166 176.870 -0.138 0.000 1.076 94 L CA 1.359 56.153 54.840 -0.076 0.000 0.749 94 L CB -0.506 41.465 42.059 -0.147 0.000 0.893 94 L HN 0.170 nan 8.230 nan 0.000 0.432 95 F N 0.419 120.308 119.950 -0.102 0.000 2.095 95 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 95 F C 2.758 178.461 175.800 -0.163 0.000 1.104 95 F CA 1.367 59.250 58.000 -0.195 0.000 1.232 95 F CB -0.178 38.735 39.000 -0.145 0.000 0.987 95 F HN 0.064 nan 8.300 nan 0.000 0.475 96 E N -0.000 120.307 120.200 0.179 0.000 2.085 96 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 96 E C 2.197 178.866 176.600 0.115 0.000 0.994 96 E CA 1.139 57.651 56.400 0.186 0.000 0.801 96 E CB -0.539 29.266 29.700 0.173 0.000 0.743 96 E HN 0.393 nan 8.360 nan 0.000 0.453 97 R N 0.754 121.279 120.500 0.041 0.000 2.083 97 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 97 R C 2.470 178.749 176.300 -0.034 0.000 1.137 97 R CA 1.297 57.397 56.100 -0.001 0.000 0.951 97 R CB -0.275 30.011 30.300 -0.024 0.000 0.851 97 R HN 0.115 nan 8.270 nan 0.000 0.434 98 I N -0.426 120.094 120.570 -0.084 0.000 2.315 98 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 98 I C 1.998 178.079 176.117 -0.061 0.000 1.117 98 I CA 0.909 62.140 61.300 -0.115 0.000 1.404 98 I CB -0.333 37.535 38.000 -0.220 0.000 1.071 98 I HN 0.245 nan 8.210 nan 0.000 0.419 99 Y N 1.849 122.035 120.300 -0.189 0.000 2.224 99 Y HA -0.267 4.283 4.550 -0.000 0.000 0.289 99 Y C 2.805 178.673 175.900 -0.053 0.000 1.146 99 Y CA 1.212 59.222 58.100 -0.150 0.000 1.182 99 Y CB -0.509 37.867 38.460 -0.140 0.000 0.983 99 Y HN 0.242 nan 8.280 nan 0.000 0.524 100 S N -0.529 115.137 115.700 -0.056 0.000 2.571 100 S HA -0.066 4.404 4.470 -0.000 0.000 0.245 100 S C 0.720 175.236 174.600 -0.141 0.000 0.976 100 S CA 0.551 58.688 58.200 -0.106 0.000 0.954 100 S CB -1.456 61.731 63.200 -0.023 0.000 0.756 100 S HN 0.517 nan 8.310 nan 0.000 0.535 101 T N -2.598 111.861 114.554 -0.157 0.000 2.924 101 T HA 0.515 4.865 4.350 -0.000 0.000 0.291 101 T C -0.042 174.569 174.700 -0.147 0.000 1.045 101 T CA -0.714 61.310 62.100 -0.126 0.000 1.015 101 T CB 1.555 70.369 68.868 -0.090 0.000 1.103 101 T HN -0.119 nan 8.240 nan 0.000 0.496 102 D N 0.216 120.550 120.400 -0.111 0.000 2.117 102 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 102 D C 1.885 178.139 176.300 -0.076 0.000 0.987 102 D CA 0.757 54.699 54.000 -0.096 0.000 0.829 102 D CB -0.228 40.532 40.800 -0.067 0.000 0.961 102 D HN 0.380 nan 8.370 nan 0.000 0.460 103 L N 0.603 121.785 121.223 -0.068 0.000 2.046 103 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 103 L C 2.223 179.059 176.870 -0.056 0.000 1.077 103 L CA 1.811 56.617 54.840 -0.056 0.000 0.747 103 L CB -0.782 41.242 42.059 -0.057 0.000 0.896 103 L HN 0.087 nan 8.230 nan 0.000 0.432 104 G N -1.300 107.456 108.800 -0.073 0.000 2.422 104 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 104 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 104 G C 1.779 176.671 174.900 -0.014 0.000 1.140 104 G CA 0.696 45.756 45.100 -0.067 0.000 0.775 104 G HN 0.378 nan 8.290 nan 0.000 0.545 105 R N -0.367 120.105 120.500 -0.047 0.000 2.066 105 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 105 R C 2.562 178.923 176.300 0.102 0.000 1.131 105 R CA 1.300 57.422 56.100 0.036 0.000 0.955 105 R CB -0.288 29.915 30.300 -0.163 0.000 0.851 105 R HN 0.342 nan 8.270 nan 0.000 0.432 106 M N 0.341 119.961 119.600 0.033 0.000 2.067 106 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 106 M C 2.288 178.618 176.300 0.050 0.000 1.069 106 M CA 1.380 56.704 55.300 0.040 0.000 1.117 106 M CB -0.393 32.210 32.600 0.005 0.000 1.334 106 M HN 0.240 nan 8.290 nan 0.000 0.407 107 L N 0.855 122.092 121.223 0.024 0.000 2.012 107 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 107 L C 2.100 179.009 176.870 0.066 0.000 1.073 107 L CA 1.879 56.732 54.840 0.022 0.000 0.748 107 L CB -0.710 41.337 42.059 -0.021 0.000 0.891 107 L HN 0.259 nan 8.230 nan 0.000 0.431 108 L N -1.180 120.085 121.223 0.071 0.000 2.131 108 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 108 L C 2.293 179.274 176.870 0.185 0.000 1.092 108 L CA 1.552 56.456 54.840 0.107 0.000 0.759 108 L CB -0.979 41.096 42.059 0.027 0.000 0.903 108 L HN 0.336 nan 8.230 nan 0.000 0.435 109 T N -1.180 113.485 114.554 0.185 0.000 2.701 109 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 109 T C 2.143 176.954 174.700 0.184 0.000 1.040 109 T CA 1.614 63.829 62.100 0.192 0.000 1.147 109 T CB -0.104 68.862 68.868 0.163 0.000 0.865 109 T HN 0.256 nan 8.240 nan 0.000 0.426 110 S N 1.124 116.922 115.700 0.163 0.000 2.387 110 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 110 S C 2.017 176.811 174.600 0.324 0.000 1.035 110 S CA 0.973 59.302 58.200 0.215 0.000 1.014 110 S CB -0.465 62.793 63.200 0.096 0.000 0.836 110 S HN 0.384 nan 8.310 nan 0.000 0.466 111 I N 0.789 121.506 120.570 0.245 0.000 2.163 111 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 111 I C 2.078 178.321 176.117 0.211 0.000 1.081 111 I CA 0.972 62.419 61.300 0.245 0.000 1.353 111 I CB -0.383 37.732 38.000 0.191 0.000 1.054 111 I HN 0.143 nan 8.210 nan 0.000 0.407 112 V N 0.784 120.821 119.914 0.205 0.000 2.720 112 V HA -0.243 3.877 4.120 -0.000 0.000 0.256 112 V C 2.440 178.621 176.094 0.144 0.000 1.082 112 V CA 1.611 64.022 62.300 0.186 0.000 1.101 112 V CB -0.849 31.111 31.823 0.229 0.000 0.693 112 V HN 0.396 nan 8.190 nan 0.000 0.479 113 R N 0.365 120.962 120.500 0.162 0.000 2.210 113 R HA 0.065 4.405 4.340 -0.000 0.000 0.203 113 R C 1.513 177.848 176.300 0.058 0.000 1.010 113 R CA 0.674 56.852 56.100 0.130 0.000 1.008 113 R CB 0.008 30.414 30.300 0.177 0.000 0.923 113 R HN 0.511 nan 8.270 nan 0.000 0.469 114 G N 3.114 111.924 108.800 0.017 0.000 3.506 114 G HA2 0.206 4.166 3.960 -0.000 0.000 0.268 114 G HA3 0.206 4.166 3.960 -0.000 0.000 0.268 114 G C 0.338 175.140 174.900 -0.163 0.000 0.959 114 G CA -0.551 44.348 45.100 -0.336 0.000 1.823 114 G HN 0.168 nan 8.290 nan 0.000 0.615 115 I N 0.086 120.620 120.570 -0.060 0.000 2.692 115 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 115 I C -2.305 173.846 176.117 0.057 0.000 1.159 115 I CA -2.450 58.868 61.300 0.030 0.000 1.423 115 I CB 0.121 38.153 38.000 0.053 0.000 1.380 115 I HN 0.007 nan 8.210 nan 0.000 0.580 116 P HA 0.080 nan 4.420 nan 0.000 0.268 116 P C -0.293 177.166 177.300 0.265 0.000 1.204 116 P CA -0.059 63.149 63.100 0.181 0.000 0.768 116 P CB 0.271 32.080 31.700 0.183 0.000 0.842 117 F N 3.171 123.165 119.950 0.074 0.000 2.553 117 F HA 0.094 4.621 4.527 -0.000 0.000 0.356 117 F C 0.030 175.917 175.800 0.146 0.000 1.142 117 F CA -0.073 57.934 58.000 0.012 0.000 1.322 117 F CB 0.294 39.117 39.000 -0.295 0.000 1.126 117 F HN 0.371 nan 8.300 nan 0.000 0.599 118 W N 5.149 125.724 121.300 -1.208 0.000 1.603 118 W HA 0.371 5.031 4.660 -0.000 0.000 0.392 118 W C 0.843 176.808 176.519 -0.924 0.000 0.661 118 W CA -0.864 55.964 57.345 -0.862 0.000 2.021 118 W CB 0.333 29.410 29.460 -0.638 0.000 1.759 118 W HN 0.650 nan 8.180 nan 0.000 0.334 119 G N -0.219 108.301 108.800 -0.465 0.000 3.820 119 G HA2 0.247 4.207 3.960 -0.000 0.000 0.293 119 G HA3 0.247 4.207 3.960 -0.000 0.000 0.293 119 G C 1.195 176.104 174.900 0.015 0.000 1.152 119 G CA -0.065 44.982 45.100 -0.089 0.000 0.921 119 G HN 0.398 nan 8.290 nan 0.000 0.544 120 G N 0.024 108.754 108.800 -0.117 0.000 3.026 120 G HA2 0.224 4.184 3.960 -0.000 0.000 0.208 120 G HA3 0.224 4.184 3.960 -0.000 0.000 0.208 120 G C 0.726 175.595 174.900 -0.051 0.000 1.169 120 G CA 0.370 45.405 45.100 -0.107 0.000 0.788 120 G HN 0.494 nan 8.290 nan 0.000 0.533 121 S N -0.949 114.736 115.700 -0.024 0.000 2.541 121 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 121 S C 1.540 176.163 174.600 0.040 0.000 1.196 121 S CA 0.251 58.453 58.200 0.003 0.000 1.062 121 S CB 1.548 64.751 63.200 0.005 0.000 1.009 121 S HN 0.097 nan 8.310 nan 0.000 0.502 122 T N 3.572 118.148 114.554 0.038 0.000 3.085 122 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 122 T C 0.721 175.449 174.700 0.047 0.000 1.127 122 T CA 0.531 62.660 62.100 0.048 0.000 1.103 122 T CB -0.698 68.194 68.868 0.039 0.000 0.921 122 T HN 0.613 nan 8.240 nan 0.000 0.510 123 I N -0.563 120.032 120.570 0.042 0.000 2.404 123 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 123 I C 0.283 176.432 176.117 0.052 0.000 0.992 123 I CA -1.041 60.285 61.300 0.043 0.000 1.149 123 I CB 1.923 39.943 38.000 0.033 0.000 1.315 123 I HN -0.166 nan 8.210 nan 0.000 0.446 124 D N 3.139 123.573 120.400 0.058 0.000 2.182 124 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 124 D C 1.570 177.909 176.300 0.065 0.000 0.986 124 D CA 1.667 55.709 54.000 0.070 0.000 0.847 124 D CB -0.436 40.404 40.800 0.067 0.000 0.942 124 D HN 0.797 nan 8.370 nan 0.000 0.467 125 T N -2.044 112.541 114.554 0.051 0.000 3.312 125 T HA 0.204 4.554 4.350 -0.000 0.000 0.251 125 T C 0.229 174.955 174.700 0.043 0.000 1.012 125 T CA -0.583 61.544 62.100 0.046 0.000 0.925 125 T CB -0.062 68.827 68.868 0.036 0.000 1.049 125 T HN 0.168 nan 8.240 nan 0.000 0.583 126 E N 0.917 121.145 120.200 0.046 0.000 2.278 126 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 126 E C -1.528 175.099 176.600 0.045 0.000 0.890 126 E CA -0.943 55.483 56.400 0.043 0.000 0.770 126 E CB 1.304 31.025 29.700 0.035 0.000 1.212 126 E HN 0.060 nan 8.360 nan 0.000 0.415 127 L N 3.908 125.169 121.223 0.063 0.000 2.326 127 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 127 L C -0.171 176.786 176.870 0.144 0.000 1.092 127 L CA 0.325 55.220 54.840 0.092 0.000 0.810 127 L CB 0.992 43.123 42.059 0.120 0.000 1.153 127 L HN 0.509 nan 8.230 nan 0.000 0.439 128 K N 1.870 122.281 120.400 0.018 0.000 2.525 128 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 128 K C -1.342 174.863 176.600 -0.658 0.000 0.934 128 K CA -0.709 55.439 56.287 -0.232 0.000 0.802 128 K CB 2.392 34.796 32.500 -0.160 0.000 1.295 128 K HN 0.308 nan 8.250 nan 0.000 0.433 129 V N 4.873 124.027 119.914 -1.267 0.000 3.096 129 V HA 0.253 4.373 4.120 -0.000 0.000 0.306 129 V C -0.152 175.570 176.094 -0.620 0.000 1.088 129 V CA 0.048 61.489 62.300 -1.432 0.000 1.129 129 V CB 0.578 31.638 31.823 -1.271 0.000 1.014 129 V HN 0.621 nan 8.190 nan 0.000 0.486 130 I N 4.819 125.136 120.570 -0.420 0.000 2.339 130 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 130 I C 1.040 177.087 176.117 -0.117 0.000 0.994 130 I CA -0.388 60.803 61.300 -0.182 0.000 1.191 130 I CB 1.550 39.500 38.000 -0.082 0.000 1.343 130 I HN 0.898 nan 8.210 nan 0.000 0.458 131 D N 2.226 122.576 120.400 -0.083 0.000 2.170 131 D HA -0.330 4.310 4.640 -0.000 0.000 0.193 131 D C 1.865 178.139 176.300 -0.045 0.000 1.004 131 D CA 2.105 56.061 54.000 -0.072 0.000 0.860 131 D CB -0.338 40.423 40.800 -0.064 0.000 0.931 131 D HN 0.679 nan 8.370 nan 0.000 0.448 132 T N -2.239 112.324 114.554 0.015 0.000 2.897 132 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 132 T C 1.147 175.939 174.700 0.154 0.000 1.084 132 T CA 0.968 63.113 62.100 0.075 0.000 1.123 132 T CB -0.436 68.558 68.868 0.209 0.000 0.865 132 T HN 0.089 nan 8.240 nan 0.000 0.496 133 N N 0.486 119.244 118.700 0.098 0.000 2.295 133 N HA 0.267 5.007 4.740 -0.000 0.000 0.221 133 N C -0.500 175.057 175.510 0.078 0.000 1.129 133 N CA -0.143 52.979 53.050 0.121 0.000 0.836 133 N CB -0.172 38.377 38.487 0.103 0.000 1.040 133 N HN 0.462 nan 8.380 nan 0.000 0.494 134 C N 0.292 119.615 119.300 0.038 0.000 3.108 134 C HA 0.745 5.204 4.460 -0.000 0.000 0.321 134 C C -0.014 174.955 174.990 -0.037 0.000 1.357 134 C CA -1.098 57.920 59.018 -0.000 0.000 1.562 134 C CB 1.645 29.364 27.740 -0.035 0.000 2.003 134 C HN 0.360 nan 8.230 nan 0.000 0.460 135 I N -0.391 120.122 120.570 -0.096 0.000 2.994 135 I HA 0.606 4.775 4.170 -0.000 0.000 0.306 135 I C -1.518 174.471 176.117 -0.213 0.000 1.195 135 I CA -0.487 60.707 61.300 -0.176 0.000 1.001 135 I CB 1.982 39.817 38.000 -0.275 0.000 1.244 135 I HN 0.428 nan 8.210 nan 0.000 0.437 136 N N 3.494 122.019 118.700 -0.292 0.000 2.437 136 N HA 0.428 5.168 4.740 -0.000 0.000 0.259 136 N C -0.830 174.525 175.510 -0.258 0.000 0.983 136 N CA -0.384 52.455 53.050 -0.353 0.000 0.937 136 N CB 2.194 40.210 38.487 -0.785 0.000 1.122 136 N HN 0.445 nan 8.380 nan 0.000 0.499 137 V N 3.880 123.725 119.914 -0.115 0.000 2.364 137 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 137 V C 0.841 176.963 176.094 0.048 0.000 1.036 137 V CA -0.712 61.544 62.300 -0.073 0.000 0.880 137 V CB 0.463 32.278 31.823 -0.013 0.000 0.991 137 V HN 0.477 nan 8.190 nan 0.000 0.460 138 I N 4.293 124.885 120.570 0.037 0.000 2.529 138 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 138 I C 0.366 176.533 176.117 0.084 0.000 1.082 138 I CA -0.154 61.199 61.300 0.090 0.000 1.406 138 I CB 0.932 38.975 38.000 0.071 0.000 1.405 138 I HN 0.539 nan 8.210 nan 0.000 0.548 139 Q N 7.301 127.149 119.800 0.079 0.000 2.221 139 Q HA 0.298 4.638 4.340 -0.000 0.000 0.242 139 Q C -1.728 174.299 176.000 0.047 0.000 0.940 139 Q CA -1.963 53.874 55.803 0.058 0.000 0.896 139 Q CB 0.831 29.594 28.738 0.042 0.000 1.226 139 Q HN 0.232 nan 8.270 nan 0.000 0.463 140 P HA -0.135 nan 4.420 nan 0.000 0.223 140 P C -0.131 177.180 177.300 0.019 0.000 1.144 140 P CA 1.228 64.347 63.100 0.032 0.000 0.783 140 P CB 0.325 32.042 31.700 0.028 0.000 0.771 141 D N -3.045 117.363 120.400 0.014 0.000 2.379 141 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 141 D C 1.385 177.685 176.300 0.000 0.000 1.065 141 D CA 0.734 54.736 54.000 0.004 0.000 0.848 141 D CB -0.127 40.672 40.800 -0.001 0.000 0.949 141 D HN 0.210 nan 8.370 nan 0.000 0.509 142 G N 0.305 109.110 108.800 0.009 0.000 2.201 142 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.212 142 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.212 142 G C 0.594 175.506 174.900 0.019 0.000 0.994 142 G CA 0.196 45.302 45.100 0.010 0.000 0.644 142 G HN 0.407 nan 8.290 nan 0.000 0.508 143 S N -0.525 115.178 115.700 0.006 0.000 2.587 143 S HA 0.657 5.127 4.470 -0.000 0.000 0.252 143 S C -0.115 174.525 174.600 0.066 0.000 1.282 143 S CA 0.758 58.940 58.200 -0.030 0.000 0.977 143 S CB 0.466 63.639 63.200 -0.046 0.000 1.015 143 S HN 1.656 nan 8.310 nan 0.000 0.557 144 Y N -1.197 119.091 120.300 -0.019 0.000 2.452 144 Y HA 0.542 5.092 4.550 -0.000 0.000 0.323 144 Y C -1.245 174.643 175.900 -0.021 0.000 1.244 144 Y CA -1.127 56.959 58.100 -0.024 0.000 1.158 144 Y CB 0.820 39.257 38.460 -0.038 0.000 1.332 144 Y HN 0.610 nan 8.280 nan 0.000 0.456 145 R N 3.745 124.443 120.500 0.330 0.000 2.393 145 R HA 0.565 4.905 4.340 -0.000 0.000 0.315 145 R C -1.036 175.412 176.300 0.245 0.000 0.952 145 R CA -0.575 55.650 56.100 0.207 0.000 0.842 145 R CB 1.765 32.130 30.300 0.109 0.000 1.163 145 R HN 0.851 nan 8.270 nan 0.000 0.450 146 S N 3.082 118.922 115.700 0.233 0.000 2.499 146 S HA 0.124 4.594 4.470 -0.000 0.000 0.275 146 S C -0.313 174.332 174.600 0.076 0.000 1.257 146 S CA -0.454 57.818 58.200 0.119 0.000 1.050 146 S CB 1.001 64.272 63.200 0.119 0.000 0.937 146 S HN 0.746 nan 8.310 nan 0.000 0.490 147 E N 2.888 123.111 120.200 0.039 0.000 2.212 147 E HA 0.291 4.641 4.350 -0.000 0.000 0.268 147 E C -0.868 175.781 176.600 0.081 0.000 0.902 147 E CA -0.664 55.784 56.400 0.080 0.000 0.779 147 E CB 1.216 30.988 29.700 0.121 0.000 1.172 147 E HN 0.782 nan 8.360 nan 0.000 0.409 148 E N 3.793 124.072 120.200 0.131 0.000 2.229 148 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 148 E C -0.426 176.274 176.600 0.167 0.000 1.030 148 E CA -0.269 56.219 56.400 0.147 0.000 0.836 148 E CB 0.949 30.770 29.700 0.202 0.000 1.068 148 E HN 0.344 nan 8.360 nan 0.000 0.401 149 L N 0.385 121.699 121.223 0.152 0.000 2.359 149 L HA 0.582 4.922 4.340 -0.000 0.000 0.256 149 L C -0.339 176.616 176.870 0.141 0.000 1.026 149 L CA -1.017 53.932 54.840 0.181 0.000 0.828 149 L CB 1.768 43.959 42.059 0.220 0.000 1.406 149 L HN 0.201 nan 8.230 nan 0.000 0.413 150 N N 0.429 119.213 118.700 0.140 0.000 2.397 150 N HA 0.389 5.129 4.740 -0.000 0.000 0.190 150 N C -0.488 175.078 175.510 0.093 0.000 1.099 150 N CA 0.289 53.411 53.050 0.119 0.000 0.876 150 N CB 1.401 39.964 38.487 0.126 0.000 1.143 150 N HN 0.600 nan 8.380 nan 0.000 0.468 151 L N 0.541 121.818 121.223 0.089 0.000 2.482 151 L HA 0.575 4.915 4.340 -0.000 0.000 0.263 151 L C -1.836 175.053 176.870 0.032 0.000 0.957 151 L CA -0.655 54.218 54.840 0.055 0.000 0.836 151 L CB 2.175 44.311 42.059 0.128 0.000 1.324 151 L HN -0.323 nan 8.230 nan 0.000 0.406 152 V N 5.533 125.393 119.914 -0.089 0.000 2.525 152 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 152 V C -0.374 175.789 176.094 0.116 0.000 1.034 152 V CA -0.540 61.736 62.300 -0.039 0.000 0.863 152 V CB 1.887 33.492 31.823 -0.363 0.000 0.999 152 V HN 0.461 nan 8.190 nan 0.000 0.423 153 I N 5.880 126.593 120.570 0.238 0.000 2.315 153 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 153 I C -0.137 176.205 176.117 0.375 0.000 1.006 153 I CA -0.107 61.379 61.300 0.310 0.000 1.265 153 I CB 1.322 39.538 38.000 0.359 0.000 1.387 153 I HN 0.560 nan 8.210 nan 0.000 0.475 154 I N 3.617 124.409 120.570 0.370 0.000 2.934 154 I HA 0.654 4.824 4.170 -0.000 0.000 0.306 154 I C 0.582 176.868 176.117 0.281 0.000 1.110 154 I CA -0.558 60.930 61.300 0.313 0.000 1.019 154 I CB 2.306 40.475 38.000 0.281 0.000 1.227 154 I HN 0.621 nan 8.210 nan 0.000 0.434 155 G N 4.592 113.431 108.800 0.066 0.000 2.699 155 G HA2 0.315 4.275 3.960 -0.000 0.000 0.246 155 G HA3 0.315 4.275 3.960 -0.000 0.000 0.246 155 G C -2.639 172.339 174.900 0.130 0.000 1.219 155 G CA -0.749 44.364 45.100 0.023 0.000 0.866 155 G HN 0.447 nan 8.290 nan 0.000 0.572 156 P HA 0.134 nan 4.420 nan 0.000 0.274 156 P C 0.295 177.649 177.300 0.090 0.000 1.246 156 P CA -0.250 62.968 63.100 0.197 0.000 0.795 156 P CB 1.649 33.515 31.700 0.275 0.000 1.006 157 S N 0.307 116.033 115.700 0.044 0.000 2.307 157 S HA 0.362 4.832 4.470 -0.000 0.000 0.252 157 S C 1.875 176.480 174.600 0.008 0.000 1.204 157 S CA 0.334 58.534 58.200 0.001 0.000 1.018 157 S CB -0.570 62.622 63.200 -0.014 0.000 1.077 157 S HN 0.478 nan 8.310 nan 0.000 0.454 158 A N 0.958 123.793 122.820 0.025 0.000 1.869 158 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 158 A C 1.059 178.559 177.584 -0.139 0.000 1.203 158 A CA 2.094 54.180 52.037 0.082 0.000 0.638 158 A CB -1.163 17.969 19.000 0.222 0.000 0.831 158 A HN 0.761 nan 8.150 nan 0.000 0.450 159 D N -0.058 120.161 120.400 -0.301 0.000 2.383 159 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 159 D C 1.035 177.107 176.300 -0.380 0.000 1.263 159 D CA -0.116 53.468 54.000 -0.694 0.000 0.936 159 D CB -0.227 40.319 40.800 -0.422 0.000 1.053 159 D HN 0.379 nan 8.370 nan 0.000 0.507 160 I N 3.458 123.787 120.570 -0.402 0.000 2.248 160 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 160 I C 1.910 177.864 176.117 -0.272 0.000 1.107 160 I CA 0.978 62.127 61.300 -0.251 0.000 1.373 160 I CB -0.251 37.525 38.000 -0.375 0.000 1.055 160 I HN 0.570 nan 8.210 nan 0.000 0.418 161 I N -2.139 118.187 120.570 -0.406 0.000 3.855 161 I HA 0.126 4.296 4.170 -0.000 0.000 0.327 161 I C 0.455 176.291 176.117 -0.469 0.000 1.359 161 I CA -0.020 60.979 61.300 -0.502 0.000 1.142 161 I CB -0.152 37.508 38.000 -0.567 0.000 1.041 161 I HN 0.060 nan 8.210 nan 0.000 0.403 162 Q N 2.092 121.744 119.800 -0.248 0.000 2.377 162 Q HA 0.364 4.704 4.340 -0.000 0.000 0.249 162 Q C -1.174 174.895 176.000 0.116 0.000 1.005 162 Q CA -0.272 55.461 55.803 -0.117 0.000 0.912 162 Q CB 1.044 29.754 28.738 -0.047 0.000 1.223 162 Q HN 0.200 nan 8.270 nan 0.000 0.459 163 F N 1.556 121.567 119.950 0.102 0.000 2.399 163 F HA 0.495 5.022 4.527 -0.000 0.000 0.334 163 F C 0.772 176.652 175.800 0.132 0.000 1.097 163 F CA -1.025 57.073 58.000 0.163 0.000 1.076 163 F CB 1.080 40.222 39.000 0.237 0.000 1.162 163 F HN 0.425 nan 8.300 nan 0.000 0.495 164 E N 0.784 121.199 120.200 0.358 0.000 2.401 164 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 164 E C -1.982 174.722 176.600 0.173 0.000 1.039 164 E CA -0.644 55.881 56.400 0.208 0.000 0.814 164 E CB 2.056 31.831 29.700 0.126 0.000 1.275 164 E HN 0.673 nan 8.360 nan 0.000 0.448 165 C N 4.828 124.192 119.300 0.107 0.000 2.170 165 C HA 0.461 4.921 4.460 -0.000 0.000 0.339 165 C C -0.123 174.900 174.990 0.055 0.000 1.056 165 C CA -0.587 58.489 59.018 0.097 0.000 1.535 165 C CB -1.377 26.417 27.740 0.091 0.000 1.785 165 C HN 0.426 nan 8.230 nan 0.000 0.440 166 K N 1.919 122.357 120.400 0.063 0.000 2.140 166 K HA 0.540 4.860 4.320 -0.000 0.000 0.237 166 K C -0.086 176.516 176.600 0.005 0.000 1.045 166 K CA -0.074 56.202 56.287 -0.019 0.000 0.896 166 K CB 0.984 33.417 32.500 -0.112 0.000 1.122 166 K HN 0.563 nan 8.250 nan 0.000 0.503 167 S N -0.145 115.476 115.700 -0.132 0.000 2.602 167 S HA 0.298 4.768 4.470 -0.000 0.000 0.301 167 S C -1.680 172.807 174.600 -0.188 0.000 1.091 167 S CA -0.761 57.407 58.200 -0.054 0.000 0.895 167 S CB 0.125 63.370 63.200 0.075 0.000 1.090 167 S HN 0.322 nan 8.310 nan 0.000 0.449 168 F N 3.114 123.111 119.950 0.077 0.000 2.466 168 F HA 0.445 4.972 4.527 -0.000 0.000 0.363 168 F C 1.464 177.311 175.800 0.078 0.000 1.109 168 F CA 0.256 58.279 58.000 0.038 0.000 1.161 168 F CB 0.552 39.564 39.000 0.020 0.000 1.117 168 F HN 0.609 nan 8.300 nan 0.000 0.539 169 G N 2.616 111.538 108.800 0.203 0.000 2.539 169 G HA2 0.074 4.033 3.960 -0.000 0.000 0.258 169 G HA3 0.074 4.033 3.960 -0.000 0.000 0.258 169 G C -0.403 174.617 174.900 0.199 0.000 1.202 169 G CA -0.372 44.830 45.100 0.171 0.000 0.851 169 G HN 0.706 nan 8.290 nan 0.000 0.556 170 H N -0.246 118.875 119.070 0.085 0.000 2.408 170 H HA 0.174 4.730 4.556 -0.000 0.000 0.345 170 H C 1.134 176.490 175.328 0.045 0.000 1.547 170 H CA -0.284 55.804 56.048 0.066 0.000 1.447 170 H CB 1.512 31.309 29.762 0.058 0.000 1.686 170 H HN 0.525 nan 8.280 nan 0.000 0.625 171 E N 0.212 119.972 120.200 -0.733 0.000 2.008 171 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 171 E C 1.988 178.511 176.600 -0.129 0.000 0.986 171 E CA 1.506 57.666 56.400 -0.401 0.000 0.807 171 E CB -0.240 29.157 29.700 -0.504 0.000 0.766 171 E HN 0.431 nan 8.360 nan 0.000 0.450 172 V N 0.493 120.399 119.914 -0.014 0.000 2.423 172 V HA 0.042 4.162 4.120 -0.000 0.000 0.233 172 V C 0.747 176.905 176.094 0.107 0.000 1.067 172 V CA 0.553 62.901 62.300 0.080 0.000 1.073 172 V CB -0.890 30.999 31.823 0.110 0.000 0.715 172 V HN 0.180 nan 8.190 nan 0.000 0.485 173 L N 0.705 122.027 121.223 0.164 0.000 2.473 173 L HA 0.261 4.601 4.340 -0.000 0.000 0.268 173 L C -0.118 176.778 176.870 0.042 0.000 1.215 173 L CA 0.080 54.942 54.840 0.037 0.000 0.823 173 L CB -0.955 41.045 42.059 -0.098 0.000 1.099 173 L HN 0.236 nan 8.230 nan 0.000 0.483 174 N N 1.179 119.871 118.700 -0.014 0.000 2.678 174 N HA 0.350 5.090 4.740 -0.000 0.000 0.231 174 N C 0.763 176.269 175.510 -0.007 0.000 1.038 174 N CA -0.359 52.699 53.050 0.012 0.000 0.932 174 N CB 0.778 39.272 38.487 0.011 0.000 1.176 174 N HN 0.602 nan 8.380 nan 0.000 0.511 175 L N 0.467 121.709 121.223 0.031 0.000 2.081 175 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 175 L C 2.534 179.468 176.870 0.105 0.000 1.080 175 L CA 1.360 56.239 54.840 0.066 0.000 0.754 175 L CB -0.750 41.395 42.059 0.144 0.000 0.893 175 L HN 0.632 nan 8.230 nan 0.000 0.433 176 T N -3.571 111.045 114.554 0.102 0.000 3.118 176 T HA -0.014 4.336 4.350 -0.000 0.000 0.260 176 T C 1.663 176.423 174.700 0.101 0.000 1.139 176 T CA 0.323 62.494 62.100 0.119 0.000 1.085 176 T CB 0.004 68.940 68.868 0.113 0.000 0.934 176 T HN 0.351 nan 8.240 nan 0.000 0.518 177 R N 0.848 121.387 120.500 0.065 0.000 2.487 177 R HA 0.212 4.552 4.340 -0.000 0.000 0.272 177 R C 1.054 177.368 176.300 0.022 0.000 0.928 177 R CA 0.280 56.408 56.100 0.047 0.000 1.077 177 R CB 0.202 30.522 30.300 0.034 0.000 1.265 177 R HN 0.448 nan 8.270 nan 0.000 0.537 178 N N -0.065 118.634 118.700 -0.003 0.000 2.214 178 N HA 0.060 4.800 4.740 -0.000 0.000 0.214 178 N C 0.997 176.529 175.510 0.036 0.000 1.132 178 N CA 0.774 53.795 53.050 -0.048 0.000 0.856 178 N CB 1.147 39.505 38.487 -0.214 0.000 1.020 178 N HN 0.217 nan 8.380 nan 0.000 0.509 179 G N 0.511 109.376 108.800 0.109 0.000 2.299 179 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.237 179 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.237 179 G C 0.643 175.696 174.900 0.256 0.000 1.027 179 G CA 0.373 45.569 45.100 0.160 0.000 0.619 179 G HN 0.261 nan 8.290 nan 0.000 0.513 180 Y N 1.322 121.642 120.300 0.034 0.000 2.145 180 Y HA 0.301 4.851 4.550 -0.000 0.000 0.286 180 Y C 2.343 178.323 175.900 0.133 0.000 1.145 180 Y CA 1.737 59.908 58.100 0.118 0.000 1.148 180 Y CB -0.968 37.603 38.460 0.185 0.000 0.981 180 Y HN 1.594 nan 8.280 nan 0.000 0.507 181 G N -0.494 108.478 108.800 0.286 0.000 2.781 181 G HA2 0.135 4.094 3.960 -0.000 0.000 0.683 181 G HA3 0.135 4.094 3.960 -0.000 0.000 0.683 181 G C -0.521 174.507 174.900 0.214 0.000 1.390 181 G CA -0.306 44.917 45.100 0.206 0.000 0.850 181 G HN 0.921 nan 8.290 nan 0.000 0.557 182 S N -1.785 114.028 115.700 0.188 0.000 2.567 182 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 182 S C -0.345 174.374 174.600 0.199 0.000 1.152 182 S CA 0.093 58.412 58.200 0.199 0.000 0.835 182 S CB 1.333 64.661 63.200 0.213 0.000 1.115 182 S HN 1.821 nan 8.310 nan 0.000 0.459 183 T N 3.391 118.076 114.554 0.219 0.000 2.800 183 T HA 0.125 4.475 4.350 -0.000 0.000 0.283 183 T C -0.268 174.573 174.700 0.235 0.000 0.999 183 T CA 0.316 62.536 62.100 0.200 0.000 1.176 183 T CB -0.180 68.832 68.868 0.239 0.000 0.973 183 T HN 0.478 nan 8.240 nan 0.000 0.519 184 Q N 2.283 122.161 119.800 0.131 0.000 2.256 184 Q HA 0.396 4.736 4.340 -0.000 0.000 0.257 184 Q C -0.907 175.123 176.000 0.051 0.000 0.936 184 Q CA -0.299 55.599 55.803 0.158 0.000 0.903 184 Q CB 1.486 30.305 28.738 0.135 0.000 1.263 184 Q HN 0.691 nan 8.270 nan 0.000 0.440 185 Y N 1.199 121.549 120.300 0.083 0.000 2.364 185 Y HA 0.525 5.075 4.550 -0.000 0.000 0.340 185 Y C 0.089 176.044 175.900 0.092 0.000 0.975 185 Y CA -0.672 57.486 58.100 0.097 0.000 1.089 185 Y CB 1.659 40.144 38.460 0.042 0.000 1.192 185 Y HN 0.407 nan 8.280 nan 0.000 0.454 186 I N 4.394 125.109 120.570 0.241 0.000 2.418 186 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 186 I C -0.475 175.799 176.117 0.262 0.000 1.008 186 I CA -0.854 60.574 61.300 0.212 0.000 1.104 186 I CB 1.300 39.387 38.000 0.144 0.000 1.264 186 I HN 0.481 nan 8.210 nan 0.000 0.438 187 R N 5.851 126.506 120.500 0.260 0.000 2.265 187 R HA 0.591 4.931 4.340 -0.000 0.000 0.314 187 R C -1.197 175.327 176.300 0.372 0.000 1.053 187 R CA -0.290 55.980 56.100 0.283 0.000 0.931 187 R CB 1.257 31.693 30.300 0.227 0.000 1.024 187 R HN 0.483 nan 8.270 nan 0.000 0.457 188 F N 0.217 120.247 119.950 0.134 0.000 2.719 188 F HA 0.266 4.793 4.527 -0.000 0.000 0.309 188 F C -1.469 174.373 175.800 0.069 0.000 1.138 188 F CA -0.538 57.349 58.000 -0.189 0.000 0.943 188 F CB 2.111 40.963 39.000 -0.247 0.000 1.304 188 F HN 0.363 nan 8.300 nan 0.000 0.445 189 S N 4.555 119.537 115.700 -1.198 0.000 2.677 189 S HA 0.508 4.978 4.470 -0.000 0.000 0.283 189 S C -2.515 171.620 174.600 -0.776 0.000 1.159 189 S CA -1.280 56.710 58.200 -0.351 0.000 1.001 189 S CB 1.976 65.396 63.200 0.366 0.000 1.032 189 S HN 0.491 nan 8.310 nan 0.000 0.487 190 P HA 0.194 nan 4.420 nan 0.000 0.249 190 P C -0.008 177.204 177.300 -0.147 0.000 1.229 190 P CA 0.289 63.280 63.100 -0.182 0.000 0.788 190 P CB 0.187 31.840 31.700 -0.079 0.000 1.072 191 D N -0.790 119.495 120.400 -0.192 0.000 2.349 191 D HA 0.147 4.787 4.640 -0.000 0.000 0.214 191 D C 0.138 175.945 176.300 -0.822 0.000 1.063 191 D CA 0.543 54.270 54.000 -0.455 0.000 0.847 191 D CB 0.157 40.648 40.800 -0.515 0.000 0.933 191 D HN 0.203 nan 8.370 nan 0.000 0.513 192 F N -0.660 119.241 119.950 -0.083 0.000 2.613 192 F HA 0.458 4.985 4.527 -0.000 0.000 0.314 192 F C 0.375 176.165 175.800 -0.017 0.000 1.075 192 F CA -0.825 57.104 58.000 -0.117 0.000 0.945 192 F CB 2.339 41.220 39.000 -0.199 0.000 1.310 192 F HN -0.459 nan 8.300 nan 0.000 0.467 193 T N 0.570 115.203 114.554 0.133 0.000 2.792 193 T HA 0.644 4.994 4.350 -0.000 0.000 0.303 193 T C -1.803 172.920 174.700 0.038 0.000 1.310 193 T CA -0.607 61.607 62.100 0.190 0.000 1.007 193 T CB 0.765 69.746 68.868 0.188 0.000 1.335 193 T HN 0.309 nan 8.240 nan 0.000 0.504 194 F N 0.790 120.794 119.950 0.089 0.000 2.425 194 F HA 0.675 5.202 4.527 -0.000 0.000 0.331 194 F C 1.210 177.096 175.800 0.143 0.000 1.085 194 F CA -0.405 57.635 58.000 0.067 0.000 1.028 194 F CB 1.785 40.811 39.000 0.044 0.000 1.177 194 F HN 0.698 nan 8.300 nan 0.000 0.487 195 G N 1.155 110.118 108.800 0.271 0.000 2.511 195 G HA2 0.674 4.634 3.960 -0.000 0.000 0.316 195 G HA3 0.674 4.634 3.960 -0.000 0.000 0.316 195 G C -1.643 173.458 174.900 0.335 0.000 1.210 195 G CA -0.540 44.678 45.100 0.197 0.000 0.969 195 G HN 0.617 nan 8.290 nan 0.000 0.492 196 F N -2.314 117.708 119.950 0.121 0.000 2.693 196 F HA 0.632 5.159 4.527 -0.000 0.000 0.309 196 F C -0.638 175.234 175.800 0.121 0.000 1.129 196 F CA -1.410 56.656 58.000 0.109 0.000 0.948 196 F CB 1.291 40.355 39.000 0.106 0.000 1.315 196 F HN 0.331 nan 8.300 nan 0.000 0.447 197 E N 1.594 121.931 120.200 0.229 0.000 2.242 197 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 197 E C -0.792 175.957 176.600 0.249 0.000 1.002 197 E CA -0.576 55.896 56.400 0.121 0.000 0.841 197 E CB 2.069 31.820 29.700 0.084 0.000 1.109 197 E HN 0.578 nan 8.360 nan 0.000 0.394 198 E N 0.236 120.556 120.200 0.201 0.000 2.446 198 E HA 0.215 4.565 4.350 -0.000 0.000 0.269 198 E C -0.241 176.457 176.600 0.164 0.000 0.977 198 E CA -0.568 55.993 56.400 0.269 0.000 0.854 198 E CB 1.239 31.230 29.700 0.485 0.000 1.545 198 E HN 0.541 nan 8.360 nan 0.000 0.448 212 K N 2.688 122.666 120.400 -0.703 0.000 2.300 212 K HA 0.477 4.797 4.320 -0.000 0.000 0.264 212 K C -0.602 175.515 176.600 -0.805 0.000 1.083 212 K CA -0.342 55.589 56.287 -0.594 0.000 0.958 212 K CB 0.939 33.237 32.500 -0.336 0.000 1.318 212 K HN 0.360 nan 8.250 nan 0.000 0.448 213 F N 0.848 120.498 119.950 -0.498 0.000 2.461 213 F HA 0.628 5.155 4.527 -0.000 0.000 0.337 213 F C 0.580 176.046 175.800 -0.557 0.000 1.079 213 F CA -1.015 56.622 58.000 -0.604 0.000 1.032 213 F CB 1.099 39.569 39.000 -0.882 0.000 1.327 213 F HN 0.309 nan 8.300 nan 0.000 0.491 214 A N 0.228 123.031 122.820 -0.027 0.000 2.393 214 A HA 0.611 4.931 4.320 -0.000 0.000 0.306 214 A C -0.760 177.054 177.584 0.384 0.000 1.050 214 A CA -0.653 51.469 52.037 0.142 0.000 0.724 214 A CB 0.781 19.839 19.000 0.097 0.000 1.248 214 A HN 0.616 nan 8.150 nan 0.000 0.424 215 T N 1.758 116.603 114.554 0.485 0.000 2.916 215 T HA 0.157 4.506 4.350 -0.000 0.000 0.303 215 T C -0.009 174.840 174.700 0.248 0.000 1.025 215 T CA 0.522 62.859 62.100 0.395 0.000 1.142 215 T CB 0.283 69.324 68.868 0.289 0.000 0.947 215 T HN 0.637 nan 8.240 nan 0.000 0.544 216 D N 4.173 124.681 120.400 0.179 0.000 2.343 216 D HA 0.098 4.738 4.640 -0.000 0.000 0.255 216 D C -0.992 175.386 176.300 0.129 0.000 1.187 216 D CA -2.249 51.826 54.000 0.125 0.000 0.875 216 D CB 1.323 42.169 40.800 0.077 0.000 1.136 216 D HN 0.171 nan 8.370 nan 0.000 0.469 217 P HA -0.202 nan 4.420 nan 0.000 0.219 217 P C 0.908 178.303 177.300 0.159 0.000 1.144 217 P CA 1.008 64.229 63.100 0.202 0.000 0.806 217 P CB 0.216 32.022 31.700 0.176 0.000 0.771 218 A N -0.160 122.694 122.820 0.057 0.000 1.929 218 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 218 A C 2.410 179.961 177.584 -0.055 0.000 1.176 218 A CA 1.263 53.276 52.037 -0.040 0.000 0.628 218 A CB -1.413 17.556 19.000 -0.052 0.000 0.816 218 A HN 0.088 nan 8.150 nan 0.000 0.444 219 V N -0.323 119.591 119.914 -0.000 0.000 2.626 219 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 219 V C 2.637 178.747 176.094 0.026 0.000 1.067 219 V CA 2.320 64.617 62.300 -0.005 0.000 1.081 219 V CB -0.975 30.850 31.823 0.004 0.000 0.686 219 V HN 0.588 nan 8.190 nan 0.000 0.468 220 T N 0.219 114.827 114.554 0.090 0.000 2.770 220 T HA -0.093 4.257 4.350 -0.000 0.000 0.263 220 T C 1.880 176.618 174.700 0.064 0.000 1.039 220 T CA 1.344 63.545 62.100 0.167 0.000 1.142 220 T CB -0.258 68.839 68.868 0.382 0.000 0.868 220 T HN 0.288 nan 8.240 nan 0.000 0.435 221 L N 1.565 122.705 121.223 -0.138 0.000 2.127 221 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 221 L C 2.490 179.159 176.870 -0.335 0.000 1.089 221 L CA 1.661 56.177 54.840 -0.540 0.000 0.757 221 L CB -1.016 40.555 42.059 -0.814 0.000 0.899 221 L HN 0.221 nan 8.230 nan 0.000 0.434 222 A N -1.252 121.444 122.820 -0.208 0.000 1.858 222 A HA -0.316 4.004 4.320 -0.000 0.000 0.216 222 A C 2.268 179.773 177.584 -0.132 0.000 1.190 222 A CA 1.785 53.718 52.037 -0.174 0.000 0.617 222 A CB -1.120 17.806 19.000 -0.124 0.000 0.827 222 A HN 0.692 nan 8.150 nan 0.000 0.443 223 H N -0.071 118.904 119.070 -0.157 0.000 2.289 223 H HA -0.176 4.380 4.556 -0.000 0.000 0.294 223 H C 2.006 177.223 175.328 -0.185 0.000 1.095 223 H CA 2.295 58.238 56.048 -0.174 0.000 1.256 223 H CB 0.093 29.803 29.762 -0.087 0.000 1.359 223 H HN 0.440 nan 8.280 nan 0.000 0.487 224 E N 0.355 120.596 120.200 0.070 0.000 2.106 224 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 224 E C 2.635 179.211 176.600 -0.040 0.000 0.984 224 E CA 0.858 57.308 56.400 0.084 0.000 0.806 224 E CB -0.290 29.443 29.700 0.056 0.000 0.750 224 E HN 0.561 nan 8.360 nan 0.000 0.458 225 L N 0.590 121.734 121.223 -0.133 0.000 2.083 225 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 225 L C 2.499 179.292 176.870 -0.129 0.000 1.083 225 L CA 0.743 55.514 54.840 -0.114 0.000 0.752 225 L CB -0.379 41.582 42.059 -0.163 0.000 0.899 225 L HN 0.100 nan 8.230 nan 0.000 0.433 226 I N -1.243 119.182 120.570 -0.241 0.000 2.179 226 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 226 I C 2.641 178.438 176.117 -0.533 0.000 1.088 226 I CA 1.041 62.122 61.300 -0.365 0.000 1.357 226 I CB -0.651 37.066 38.000 -0.471 0.000 1.051 226 I HN 0.316 nan 8.210 nan 0.000 0.409 227 H N 1.054 119.861 119.070 -0.438 0.000 2.289 227 H HA -0.154 4.402 4.556 -0.000 0.000 0.296 227 H C 2.391 177.619 175.328 -0.167 0.000 1.091 227 H CA 1.766 57.589 56.048 -0.374 0.000 1.274 227 H CB -0.461 29.202 29.762 -0.165 0.000 1.364 227 H HN 0.359 nan 8.280 nan 0.000 0.490 228 A N 0.695 123.553 122.820 0.064 0.000 1.948 228 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 228 A C 2.861 180.534 177.584 0.148 0.000 1.177 228 A CA 1.951 54.053 52.037 0.108 0.000 0.636 228 A CB -1.256 17.802 19.000 0.096 0.000 0.815 228 A HN 0.514 nan 8.150 nan 0.000 0.449 229 G N -1.144 107.721 108.800 0.107 0.000 2.446 229 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 229 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 229 G C 1.382 176.486 174.900 0.341 0.000 1.168 229 G CA 1.151 46.379 45.100 0.213 0.000 0.771 229 G HN 0.808 nan 8.290 nan 0.000 0.551 230 H N 0.359 119.502 119.070 0.122 0.000 2.290 230 H HA -0.064 4.491 4.556 -0.000 0.000 0.298 230 H C 3.054 178.492 175.328 0.183 0.000 1.087 230 H CA 1.151 57.274 56.048 0.126 0.000 1.291 230 H CB 0.063 29.888 29.762 0.105 0.000 1.369 230 H HN 0.258 nan 8.280 nan 0.000 0.492 231 R N 0.645 121.332 120.500 0.311 0.000 2.081 231 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 231 R C 2.507 178.946 176.300 0.231 0.000 1.131 231 R CA 1.018 57.258 56.100 0.233 0.000 0.960 231 R CB -0.276 30.133 30.300 0.182 0.000 0.856 231 R HN 0.260 nan 8.270 nan 0.000 0.436 232 L N -0.633 120.741 121.223 0.251 0.000 2.191 232 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 232 L C 1.200 178.133 176.870 0.105 0.000 1.103 232 L CA 1.186 56.136 54.840 0.182 0.000 0.769 232 L CB -0.144 42.026 42.059 0.184 0.000 0.908 232 L HN 0.245 nan 8.230 nan 0.000 0.438 233 Y N -0.508 119.875 120.300 0.138 0.000 2.571 233 Y HA 0.229 4.779 4.550 -0.000 0.000 0.275 233 Y C 1.702 177.668 175.900 0.110 0.000 1.179 233 Y CA 0.114 58.282 58.100 0.114 0.000 1.242 233 Y CB 0.190 38.703 38.460 0.088 0.000 1.126 233 Y HN 0.205 nan 8.280 nan 0.000 0.524 234 G N 1.862 110.799 108.800 0.229 0.000 2.269 234 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.277 234 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.277 234 G C 0.837 175.824 174.900 0.145 0.000 1.008 234 G CA 1.123 46.331 45.100 0.180 0.000 0.774 234 G HN 0.726 nan 8.290 nan 0.000 0.511 235 I N -2.612 118.051 120.570 0.154 0.000 3.904 235 I HA 0.734 4.904 4.170 -0.000 0.000 0.333 235 I C 1.199 177.348 176.117 0.054 0.000 1.361 235 I CA -0.152 61.194 61.300 0.077 0.000 1.116 235 I CB 0.095 38.113 38.000 0.029 0.000 1.028 235 I HN 0.271 nan 8.210 nan 0.000 0.398 236 A N 1.899 124.791 122.820 0.120 0.000 2.429 236 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 236 A C -0.026 177.613 177.584 0.091 0.000 1.088 236 A CA 0.048 52.172 52.037 0.143 0.000 0.784 236 A CB 0.255 19.360 19.000 0.174 0.000 1.038 236 A HN 0.460 nan 8.150 nan 0.000 0.501 237 I N 1.251 121.882 120.570 0.101 0.000 2.441 237 I HA 0.147 4.317 4.170 -0.000 0.000 0.295 237 I C 0.343 176.503 176.117 0.072 0.000 0.994 237 I CA -0.824 60.520 61.300 0.074 0.000 1.144 237 I CB 1.384 39.429 38.000 0.074 0.000 1.314 237 I HN 0.655 nan 8.210 nan 0.000 0.445 238 N N 8.071 126.804 118.700 0.055 0.000 2.301 238 N HA -0.043 4.697 4.740 -0.000 0.000 0.267 238 N C -1.401 174.139 175.510 0.049 0.000 1.304 238 N CA -0.686 52.392 53.050 0.046 0.000 0.851 238 N CB 0.973 39.483 38.487 0.039 0.000 1.070 238 N HN 0.389 nan 8.380 nan 0.000 0.483 239 P HA -0.158 nan 4.420 nan 0.000 0.223 239 P C 0.294 177.615 177.300 0.034 0.000 1.144 239 P CA 1.150 64.269 63.100 0.031 0.000 0.783 239 P CB 0.120 31.822 31.700 0.003 0.000 0.771 240 N N -1.227 117.494 118.700 0.034 0.000 2.322 240 N HA -0.030 4.710 4.740 -0.000 0.000 0.194 240 N C 0.708 176.246 175.510 0.047 0.000 1.126 240 N CA -0.030 53.039 53.050 0.033 0.000 0.845 240 N CB -0.419 38.083 38.487 0.026 0.000 0.976 240 N HN -0.189 nan 8.380 nan 0.000 0.475 241 R N 1.643 122.180 120.500 0.063 0.000 3.235 241 R HA 0.178 4.518 4.340 -0.000 0.000 0.232 241 R C -0.333 176.044 176.300 0.129 0.000 1.475 241 R CA -0.277 55.874 56.100 0.086 0.000 1.405 241 R CB -0.236 30.113 30.300 0.082 0.000 1.266 241 R HN 0.288 nan 8.270 nan 0.000 0.650 242 V N 0.012 119.994 119.914 0.113 0.000 2.975 242 V HA 0.841 4.961 4.120 -0.000 0.000 0.318 242 V C -0.272 175.943 176.094 0.200 0.000 1.077 242 V CA -0.880 61.484 62.300 0.106 0.000 1.000 242 V CB 1.829 33.654 31.823 0.004 0.000 1.066 242 V HN 0.399 nan 8.190 nan 0.000 0.452 243 F N -0.340 119.619 119.950 0.014 0.000 2.726 243 F HA 0.836 5.363 4.527 -0.000 0.000 0.324 243 F C -0.709 175.098 175.800 0.011 0.000 1.140 243 F CA -1.236 56.770 58.000 0.011 0.000 0.964 243 F CB 1.867 40.873 39.000 0.010 0.000 1.399 243 F HN 0.757 nan 8.300 nan 0.000 0.491 244 K N 0.987 121.466 120.400 0.131 0.000 2.318 244 K HA 0.781 5.101 4.320 -0.000 0.000 0.249 244 K C -2.163 174.485 176.600 0.079 0.000 0.942 244 K CA -0.851 55.428 56.287 -0.013 0.000 0.808 244 K CB 2.332 34.850 32.500 0.031 0.000 1.189 244 K HN 0.678 nan 8.250 nan 0.000 0.428 245 V N 3.836 123.740 119.914 -0.016 0.000 2.443 245 V HA 0.292 4.412 4.120 -0.000 0.000 0.293 245 V C -0.667 175.440 176.094 0.022 0.000 1.021 245 V CA -1.207 61.118 62.300 0.042 0.000 0.848 245 V CB 1.418 33.252 31.823 0.018 0.000 0.998 245 V HN 0.799 nan 8.190 nan 0.000 0.424 246 N N 2.360 121.084 118.700 0.040 0.000 2.513 246 N HA 0.402 5.142 4.740 -0.000 0.000 0.274 246 N C 0.284 175.811 175.510 0.028 0.000 1.189 246 N CA -0.212 52.856 53.050 0.031 0.000 0.975 246 N CB 1.367 39.875 38.487 0.035 0.000 1.157 246 N HN 0.624 nan 8.380 nan 0.000 0.465 247 T N 0.578 115.150 114.554 0.030 0.000 2.810 247 T HA 0.224 4.574 4.350 -0.000 0.000 0.277 247 T C 0.370 175.090 174.700 0.034 0.000 0.973 247 T CA -0.528 61.591 62.100 0.032 0.000 0.949 247 T CB 0.373 69.271 68.868 0.050 0.000 1.075 247 T HN 0.298 nan 8.240 nan 0.000 0.537 248 N N 1.162 119.878 118.700 0.027 0.000 2.422 248 N HA 0.518 5.258 4.740 -0.000 0.000 0.266 248 N C -0.518 175.034 175.510 0.070 0.000 1.007 248 N CA -0.252 52.810 53.050 0.020 0.000 0.941 248 N CB 1.497 39.965 38.487 -0.032 0.000 1.115 248 N HN 0.701 nan 8.380 nan 0.000 0.492 249 A N 2.613 125.493 122.820 0.099 0.000 2.269 249 A HA 0.766 5.086 4.320 -0.000 0.000 0.319 249 A C -0.741 177.024 177.584 0.301 0.000 1.110 249 A CA -0.379 51.769 52.037 0.186 0.000 0.847 249 A CB 0.615 19.682 19.000 0.111 0.000 1.161 249 A HN 0.774 nan 8.150 nan 0.000 0.497 250 Y N 0.000 120.302 120.300 0.004 0.000 2.660 250 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 250 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 250 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 250 Y HN 0.000 nan 8.280 nan 0.000 0.758