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 2vss_1_A DATA FIRST_RESID 4 DATA SEQUENCE YEGRWKTVKV EIEDGIAFVI LNRPEKRNAM SPTLNREMID VLETLEQDPA DATA SEQUENCE AGVLVLTGAG EAWTAGMDLX XXXXXXXAGP EILQEKIRRE ASQWQWKLLR DATA SEQUENCE MYAKPTIAMV NGWCFGGGFS PLVACDLAIC ADEATFGLSE INWGIPPGNL DATA SEQUENCE VSKAMADTVG HRQSLYYIMT GKTFGGQKAA EMGLVNESVP LAQLREVTIE DATA SEQUENCE LARNLLEKNP VVLRAAKHGF KRCRELTWEQ NEDYLYAKLD QSRLLDT 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.873 175.900 -0.045 0.000 1.272 4 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 4 Y CB 0.000 38.562 38.460 0.170 0.000 1.050 5 E N 1.816 122.041 120.200 0.041 0.000 2.752 5 E HA 0.315 4.665 4.350 -0.001 0.000 0.241 5 E C 1.386 177.970 176.600 -0.026 0.000 1.016 5 E CA 1.561 57.970 56.400 0.015 0.000 0.952 5 E CB -0.071 29.620 29.700 -0.014 0.000 0.921 5 E HN 0.570 nan 8.360 nan 0.000 0.515 6 G N 4.588 113.386 108.800 -0.005 0.000 2.258 6 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.274 6 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.274 6 G C 0.972 175.802 174.900 -0.116 0.000 1.021 6 G CA 0.814 45.893 45.100 -0.035 0.000 0.798 6 G HN 0.643 nan 8.290 nan 0.000 0.507 7 R N -1.327 119.035 120.500 -0.230 0.000 2.093 7 R HA 0.099 4.438 4.340 -0.001 0.000 0.224 7 R C 0.634 176.537 176.300 -0.662 0.000 1.101 7 R CA 0.898 56.660 56.100 -0.564 0.000 0.979 7 R CB 0.063 29.753 30.300 -1.017 0.000 0.877 7 R HN 0.426 nan 8.270 nan 0.000 0.441 8 W N 0.391 121.689 121.300 -0.004 0.000 2.666 8 W HA 0.304 4.964 4.660 -0.001 0.000 0.334 8 W C 0.496 176.991 176.519 -0.041 0.000 1.051 8 W CA -1.068 56.254 57.345 -0.038 0.000 1.224 8 W CB 1.499 30.913 29.460 -0.076 0.000 1.405 8 W HN -0.002 nan 8.180 nan 0.000 0.513 9 K N 0.309 120.810 120.400 0.169 0.000 2.062 9 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 9 K C 1.750 178.386 176.600 0.058 0.000 1.051 9 K CA 1.998 58.332 56.287 0.078 0.000 0.941 9 K CB 0.204 32.734 32.500 0.051 0.000 0.719 9 K HN 0.504 nan 8.250 nan 0.000 0.440 10 T N -2.730 111.852 114.554 0.046 0.000 3.044 10 T HA 0.225 4.575 4.350 -0.001 0.000 0.260 10 T C 0.276 174.940 174.700 -0.060 0.000 1.019 10 T CA -0.531 61.558 62.100 -0.018 0.000 0.921 10 T CB 0.439 69.276 68.868 -0.052 0.000 1.053 10 T HN -0.181 nan 8.240 nan 0.000 0.533 11 V N 0.271 120.167 119.914 -0.030 0.000 3.001 11 V HA 0.892 5.011 4.120 -0.001 0.000 0.314 11 V C -0.261 175.862 176.094 0.049 0.000 1.099 11 V CA -1.151 61.090 62.300 -0.099 0.000 0.989 11 V CB 1.717 33.343 31.823 -0.329 0.000 1.040 11 V HN 0.510 nan 8.190 nan 0.000 0.434 12 K N 0.893 121.302 120.400 0.015 0.000 2.371 12 K HA 0.875 5.195 4.320 -0.001 0.000 0.251 12 K C -1.214 175.446 176.600 0.099 0.000 0.934 12 K CA -0.576 55.779 56.287 0.115 0.000 0.798 12 K CB 1.956 34.505 32.500 0.082 0.000 1.204 12 K HN 0.641 nan 8.250 nan 0.000 0.427 13 V N 2.009 122.050 119.914 0.211 0.000 2.495 13 V HA 0.553 4.673 4.120 -0.001 0.000 0.298 13 V C -0.369 175.870 176.094 0.243 0.000 1.031 13 V CA -0.748 61.651 62.300 0.167 0.000 0.871 13 V CB 1.437 33.263 31.823 0.004 0.000 0.988 13 V HN 0.934 nan 8.190 nan 0.000 0.432 14 E N 4.165 124.500 120.200 0.225 0.000 2.460 14 E HA 0.452 4.801 4.350 -0.001 0.000 0.249 14 E C -1.365 175.409 176.600 0.289 0.000 0.962 14 E CA -0.471 56.063 56.400 0.223 0.000 0.787 14 E CB 1.816 31.597 29.700 0.135 0.000 1.341 14 E HN 0.570 nan 8.360 nan 0.000 0.407 15 I N 2.802 123.528 120.570 0.260 0.000 2.428 15 I HA 0.121 4.291 4.170 -0.001 0.000 0.289 15 I C 0.120 176.359 176.117 0.202 0.000 1.019 15 I CA -0.079 61.365 61.300 0.240 0.000 1.351 15 I CB 0.789 38.914 38.000 0.208 0.000 1.412 15 I HN 0.349 nan 8.210 nan 0.000 0.513 16 E N 3.226 123.559 120.200 0.222 0.000 2.343 16 E HA 0.516 4.866 4.350 -0.001 0.000 0.260 16 E C -0.406 176.280 176.600 0.144 0.000 0.908 16 E CA -0.523 55.976 56.400 0.164 0.000 0.814 16 E CB 1.146 30.939 29.700 0.156 0.000 1.302 16 E HN 0.684 nan 8.360 nan 0.000 0.408 17 D N 1.988 122.448 120.400 0.100 0.000 2.697 17 D HA -0.089 4.550 4.640 -0.001 0.000 0.238 17 D C 1.070 177.413 176.300 0.073 0.000 1.152 17 D CA 1.467 55.513 54.000 0.076 0.000 0.666 17 D CB -1.972 nan 40.800 nan 0.000 1.037 17 D HN 1.594 nan 8.370 nan 0.000 0.423 18 G N -1.400 107.444 108.800 0.074 0.000 2.358 18 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.224 18 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.224 18 G C 0.530 175.457 174.900 0.046 0.000 1.073 18 G CA 0.091 45.224 45.100 0.056 0.000 0.635 18 G HN 1.629 nan 8.290 nan 0.000 0.509 19 I N 2.471 123.070 120.570 0.048 0.000 2.379 19 I HA 0.523 4.693 4.170 -0.001 0.000 0.290 19 I C 0.817 176.938 176.117 0.006 0.000 1.063 19 I CA 0.045 61.321 61.300 -0.040 0.000 1.351 19 I CB 1.350 39.289 38.000 -0.102 0.000 1.410 19 I HN 0.356 nan 8.210 nan 0.000 0.505 20 A N 7.660 130.455 122.820 -0.042 0.000 2.316 20 A HA 0.546 4.866 4.320 -0.001 0.000 0.311 20 A C -0.513 177.013 177.584 -0.097 0.000 1.339 20 A CA -0.391 51.662 52.037 0.027 0.000 0.960 20 A CB -0.250 18.777 19.000 0.045 0.000 1.152 20 A HN 0.543 nan 8.150 nan 0.000 0.547 21 F N 2.469 122.438 119.950 0.032 0.000 2.502 21 F HA 0.279 4.806 4.527 -0.001 0.000 0.371 21 F C 0.466 176.256 175.800 -0.017 0.000 1.083 21 F CA 0.205 58.217 58.000 0.019 0.000 1.174 21 F CB 0.947 39.965 39.000 0.030 0.000 1.096 21 F HN 0.251 nan 8.300 nan 0.000 0.545 22 V N 6.331 126.279 119.914 0.057 0.000 2.364 22 V HA 0.295 4.415 4.120 -0.001 0.000 0.272 22 V C 0.137 176.218 176.094 -0.022 0.000 1.036 22 V CA -0.586 61.686 62.300 -0.047 0.000 0.880 22 V CB 0.897 32.628 31.823 -0.154 0.000 0.991 22 V HN 0.467 nan 8.190 nan 0.000 0.460 23 I N 6.047 126.599 120.570 -0.031 0.000 2.328 23 I HA 0.335 4.504 4.170 -0.001 0.000 0.287 23 I C 0.019 176.069 176.117 -0.110 0.000 1.012 23 I CA -0.391 60.892 61.300 -0.029 0.000 1.195 23 I CB 1.220 39.232 38.000 0.020 0.000 1.350 23 I HN 0.379 nan 8.210 nan 0.000 0.464 24 L N 6.371 127.492 121.223 -0.170 0.000 2.584 24 L HA 0.040 4.380 4.340 -0.001 0.000 0.272 24 L C 0.758 177.556 176.870 -0.120 0.000 1.195 24 L CA 0.578 55.295 54.840 -0.206 0.000 0.920 24 L CB -0.247 41.640 42.059 -0.287 0.000 1.173 24 L HN 0.723 nan 8.230 nan 0.000 0.489 25 N N 3.929 122.567 118.700 -0.102 0.000 2.696 25 N HA 0.248 4.988 4.740 -0.001 0.000 0.308 25 N C -0.556 174.932 175.510 -0.037 0.000 1.915 25 N CA -0.365 52.655 53.050 -0.051 0.000 0.906 25 N CB 0.355 38.826 38.487 -0.026 0.000 1.284 25 N HN 0.593 nan 8.380 nan 0.000 0.488 26 R N 1.006 121.483 120.500 -0.039 0.000 2.738 26 R HA 0.230 4.570 4.340 -0.001 0.000 0.280 26 R C -1.965 174.328 176.300 -0.012 0.000 1.456 26 R CA -1.213 54.873 56.100 -0.023 0.000 1.612 26 R CB 1.158 31.441 30.300 -0.028 0.000 1.286 26 R HN 0.271 nan 8.270 nan 0.000 0.660 27 P HA -0.180 nan 4.420 nan 0.000 0.221 27 P C 0.948 178.257 177.300 0.015 0.000 1.150 27 P CA 1.080 64.190 63.100 0.016 0.000 0.800 27 P CB 0.475 32.189 31.700 0.022 0.000 0.787 28 E N 0.236 120.438 120.200 0.004 0.000 2.265 28 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 28 E C 1.173 177.765 176.600 -0.014 0.000 0.996 28 E CA 0.985 57.383 56.400 -0.003 0.000 0.832 28 E CB -0.086 29.612 29.700 -0.004 0.000 0.756 28 E HN -0.016 nan 8.360 nan 0.000 0.491 29 K N 0.009 120.400 120.400 -0.016 0.000 2.478 29 K HA 0.170 4.490 4.320 -0.001 0.000 0.205 29 K C -0.181 176.404 176.600 -0.026 0.000 1.033 29 K CA -0.226 56.045 56.287 -0.026 0.000 1.091 29 K CB 0.982 33.469 32.500 -0.022 0.000 0.844 29 K HN -0.051 nan 8.250 nan 0.000 0.507 30 R N 1.247 121.740 120.500 -0.011 0.000 3.776 30 R HA -0.165 4.175 4.340 -0.001 0.000 0.312 30 R C -0.633 175.684 176.300 0.029 0.000 1.181 30 R CA 0.693 56.801 56.100 0.015 0.000 0.836 30 R CB -2.618 27.657 30.300 -0.042 0.000 1.324 30 R HN 0.413 nan 8.270 nan 0.000 0.501 31 N N -3.448 115.252 118.700 -0.000 0.000 2.747 31 N HA -0.218 4.522 4.740 -0.001 0.000 0.249 31 N C -0.089 175.407 175.510 -0.023 0.000 1.107 31 N CA 1.238 54.268 53.050 -0.033 0.000 0.707 31 N CB -1.416 37.028 38.487 -0.072 0.000 1.054 31 N HN 0.654 nan 8.380 nan 0.000 0.555 32 A N 0.243 123.061 122.820 -0.003 0.000 2.511 32 A HA 0.307 4.626 4.320 -0.001 0.000 0.242 32 A C 1.062 178.658 177.584 0.021 0.000 1.069 32 A CA 0.156 52.203 52.037 0.016 0.000 0.763 32 A CB 0.174 19.177 19.000 0.005 0.000 1.001 32 A HN 0.310 nan 8.150 nan 0.000 0.498 33 M N 3.882 123.517 119.600 0.058 0.000 2.497 33 M HA 0.142 4.621 4.480 -0.001 0.000 0.336 33 M C 0.596 176.944 176.300 0.080 0.000 1.378 33 M CA -0.011 55.346 55.300 0.095 0.000 1.375 33 M CB -0.198 32.517 32.600 0.191 0.000 1.337 33 M HN 0.799 nan 8.290 nan 0.000 0.461 34 S N 2.362 118.089 115.700 0.045 0.000 2.632 34 S HA 0.392 4.862 4.470 -0.001 0.000 0.267 34 S C -1.985 172.645 174.600 0.050 0.000 1.276 34 S CA -1.279 56.943 58.200 0.037 0.000 0.998 34 S CB 0.625 63.833 63.200 0.014 0.000 0.953 34 S HN 0.334 nan 8.310 nan 0.000 0.547 35 P HA -0.088 nan 4.420 nan 0.000 0.217 35 P C 1.362 178.679 177.300 0.029 0.000 1.148 35 P CA 1.397 64.525 63.100 0.047 0.000 0.828 35 P CB -0.287 31.434 31.700 0.035 0.000 0.783 36 T N -0.414 114.147 114.554 0.012 0.000 2.737 36 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 36 T C 1.728 176.404 174.700 -0.040 0.000 1.038 36 T CA 0.915 63.013 62.100 -0.003 0.000 1.144 36 T CB -0.985 67.884 68.868 0.001 0.000 0.866 36 T HN 0.058 nan 8.240 nan 0.000 0.434 37 L N 1.446 122.632 121.223 -0.061 0.000 2.043 37 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 37 L C 2.264 178.983 176.870 -0.252 0.000 1.075 37 L CA 1.515 56.261 54.840 -0.157 0.000 0.752 37 L CB -0.398 41.590 42.059 -0.119 0.000 0.891 37 L HN 0.187 nan 8.230 nan 0.000 0.432 38 N N 0.000 118.674 118.700 -0.043 0.000 2.058 38 N HA -0.184 4.556 4.740 -0.001 0.000 0.191 38 N C 1.851 177.339 175.510 -0.036 0.000 1.037 38 N CA 1.568 54.675 53.050 0.095 0.000 0.848 38 N CB -0.385 38.282 38.487 0.299 0.000 1.021 38 N HN 0.377 nan 8.380 nan 0.000 0.422 39 R N 1.128 121.615 120.500 -0.021 0.000 2.083 39 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 39 R C 1.996 178.238 176.300 -0.097 0.000 1.137 39 R CA 1.275 57.360 56.100 -0.025 0.000 0.951 39 R CB -0.252 30.051 30.300 0.005 0.000 0.851 39 R HN 0.477 nan 8.270 nan 0.000 0.434 40 E N -0.039 120.064 120.200 -0.160 0.000 2.106 40 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 40 E C 2.085 178.368 176.600 -0.528 0.000 0.984 40 E CA 0.799 57.057 56.400 -0.236 0.000 0.806 40 E CB 0.009 29.606 29.700 -0.171 0.000 0.750 40 E HN 0.208 nan 8.360 nan 0.000 0.458 41 M N 0.493 119.702 119.600 -0.652 0.000 2.159 41 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 41 M C 2.310 178.331 176.300 -0.466 0.000 1.063 41 M CA 1.275 56.066 55.300 -0.848 0.000 1.110 41 M CB -0.714 30.840 32.600 -1.743 0.000 1.374 41 M HN 0.157 nan 8.290 nan 0.000 0.411 42 I N 0.094 120.518 120.570 -0.242 0.000 2.118 42 I HA -0.338 3.832 4.170 -0.001 0.000 0.241 42 I C 2.256 178.320 176.117 -0.089 0.000 1.070 42 I CA 1.741 63.004 61.300 -0.063 0.000 1.327 42 I CB -0.655 37.346 38.000 0.002 0.000 1.034 42 I HN 0.253 nan 8.210 nan 0.000 0.405 43 D N 0.791 121.126 120.400 -0.109 0.000 2.104 43 D HA -0.149 4.491 4.640 -0.001 0.000 0.194 43 D C 2.177 178.408 176.300 -0.115 0.000 0.994 43 D CA 1.279 55.267 54.000 -0.020 0.000 0.830 43 D CB -0.062 40.813 40.800 0.124 0.000 0.959 43 D HN 0.082 nan 8.370 nan 0.000 0.452 44 V N 0.659 120.269 119.914 -0.506 0.000 2.252 44 V HA -0.263 3.856 4.120 -0.001 0.000 0.249 44 V C 2.759 178.650 176.094 -0.338 0.000 1.056 44 V CA 1.587 63.438 62.300 -0.747 0.000 1.022 44 V CB -0.574 30.619 31.823 -1.050 0.000 0.641 44 V HN 0.328 nan 8.190 nan 0.000 0.445 45 L N -0.662 120.420 121.223 -0.236 0.000 2.141 45 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 45 L C 2.550 179.530 176.870 0.184 0.000 1.094 45 L CA 1.551 56.354 54.840 -0.061 0.000 0.763 45 L CB -0.625 41.377 42.059 -0.094 0.000 0.908 45 L HN 0.432 nan 8.230 nan 0.000 0.437 46 E N -0.317 119.942 120.200 0.098 0.000 2.028 46 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 46 E C 2.116 178.783 176.600 0.112 0.000 0.988 46 E CA 1.774 58.243 56.400 0.115 0.000 0.799 46 E CB -0.069 29.679 29.700 0.080 0.000 0.755 46 E HN 0.398 nan 8.360 nan 0.000 0.447 47 T N 1.686 116.304 114.554 0.107 0.000 2.684 47 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 47 T C 1.913 176.699 174.700 0.142 0.000 1.036 47 T CA 0.911 63.103 62.100 0.154 0.000 1.148 47 T CB -0.211 68.799 68.868 0.237 0.000 0.863 47 T HN 0.086 nan 8.240 nan 0.000 0.436 48 L N 0.684 121.959 121.223 0.088 0.000 2.275 48 L HA -0.022 4.317 4.340 -0.001 0.000 0.215 48 L C 2.755 179.718 176.870 0.155 0.000 1.119 48 L CA 1.039 55.946 54.840 0.113 0.000 0.790 48 L CB -0.443 41.648 42.059 0.053 0.000 0.919 48 L HN 0.343 nan 8.230 nan 0.000 0.443 49 E N -0.121 120.166 120.200 0.146 0.000 2.204 49 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 49 E C 1.605 178.201 176.600 -0.006 0.000 0.989 49 E CA 0.823 57.213 56.400 -0.017 0.000 0.824 49 E CB 0.329 29.968 29.700 -0.102 0.000 0.756 49 E HN 0.473 nan 8.360 nan 0.000 0.477 50 Q N 0.292 120.123 119.800 0.051 0.000 2.247 50 Q HA 0.044 4.383 4.340 -0.001 0.000 0.211 50 Q C -0.331 175.711 176.000 0.070 0.000 0.861 50 Q CA 0.102 55.934 55.803 0.049 0.000 0.949 50 Q CB 0.591 29.364 28.738 0.058 0.000 1.115 50 Q HN 0.088 nan 8.270 nan 0.000 0.507 51 D N 1.641 122.102 120.400 0.102 0.000 2.316 51 D HA 0.116 4.755 4.640 -0.001 0.000 0.245 51 D C -1.757 174.596 176.300 0.088 0.000 1.171 51 D CA -2.037 52.036 54.000 0.123 0.000 0.856 51 D CB 1.707 42.629 40.800 0.203 0.000 1.090 51 D HN -0.136 nan 8.370 nan 0.000 0.476 52 P HA -0.091 nan 4.420 nan 0.000 0.219 52 P C 0.928 178.264 177.300 0.059 0.000 1.146 52 P CA 1.033 64.162 63.100 0.049 0.000 0.808 52 P CB 0.235 31.957 31.700 0.037 0.000 0.779 53 A N 0.129 122.996 122.820 0.079 0.000 1.902 53 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 53 A C 1.500 179.140 177.584 0.094 0.000 1.181 53 A CA 1.309 53.398 52.037 0.087 0.000 0.623 53 A CB -1.436 17.628 19.000 0.105 0.000 0.818 53 A HN 0.262 nan 8.150 nan 0.000 0.443 54 A N -0.501 122.384 122.820 0.109 0.000 2.404 54 A HA 0.504 4.824 4.320 -0.001 0.000 0.273 54 A C 1.128 178.753 177.584 0.068 0.000 1.144 54 A CA 0.176 52.269 52.037 0.094 0.000 0.806 54 A CB 0.220 19.287 19.000 0.111 0.000 1.080 54 A HN 0.701 nan 8.150 nan 0.000 0.509 55 G N 1.008 109.837 108.800 0.049 0.000 2.781 55 G HA2 0.400 4.360 3.960 -0.001 0.000 0.208 55 G HA3 0.400 4.360 3.960 -0.001 0.000 0.208 55 G C 0.083 175.002 174.900 0.031 0.000 1.099 55 G CA 0.924 46.045 45.100 0.034 0.000 0.776 55 G HN 1.385 nan 8.290 nan 0.000 0.532 56 V N 0.536 120.462 119.914 0.020 0.000 2.891 56 V HA 0.687 4.807 4.120 -0.001 0.000 0.304 56 V C -1.906 174.167 176.094 -0.036 0.000 1.171 56 V CA -0.899 61.403 62.300 0.003 0.000 0.943 56 V CB 2.125 33.932 31.823 -0.027 0.000 1.037 56 V HN -0.011 nan 8.190 nan 0.000 0.427 57 L N 6.141 127.351 121.223 -0.021 0.000 2.325 57 L HA 0.770 5.109 4.340 -0.001 0.000 0.278 57 L C -0.321 176.472 176.870 -0.128 0.000 1.023 57 L CA -0.305 54.489 54.840 -0.078 0.000 0.811 57 L CB 1.984 44.013 42.059 -0.049 0.000 1.249 57 L HN 0.528 nan 8.230 nan 0.000 0.431 58 V N 3.951 123.741 119.914 -0.206 0.000 2.483 58 V HA 0.464 4.583 4.120 -0.001 0.000 0.297 58 V C -0.893 175.182 176.094 -0.032 0.000 1.027 58 V CA -0.617 61.570 62.300 -0.188 0.000 0.855 58 V CB 1.982 33.507 31.823 -0.496 0.000 0.995 58 V HN 0.505 nan 8.190 nan 0.000 0.424 59 L N 5.286 126.569 121.223 0.099 0.000 2.294 59 L HA 0.851 5.191 4.340 -0.001 0.000 0.283 59 L C -0.185 176.924 176.870 0.398 0.000 1.015 59 L CA 0.872 55.823 54.840 0.185 0.000 0.831 59 L CB 1.554 43.750 42.059 0.227 0.000 1.217 59 L HN 0.762 nan 8.230 nan 0.000 0.420 60 T N 2.565 117.262 114.554 0.238 0.000 2.812 60 T HA 0.848 5.198 4.350 -0.001 0.000 0.294 60 T C -0.772 173.948 174.700 0.033 0.000 1.159 60 T CA -0.237 62.043 62.100 0.300 0.000 1.008 60 T CB 1.552 70.603 68.868 0.305 0.000 1.289 60 T HN 0.781 nan 8.240 nan 0.000 0.514 61 G N 0.603 109.450 108.800 0.079 0.000 2.513 61 G HA2 0.663 4.623 3.960 -0.001 0.000 0.317 61 G HA3 0.663 4.623 3.960 -0.001 0.000 0.317 61 G C -0.518 174.398 174.900 0.028 0.000 1.277 61 G CA -0.354 44.726 45.100 -0.033 0.000 0.955 61 G HN 0.923 nan 8.290 nan 0.000 0.484 62 A N 0.901 123.720 122.820 -0.000 0.000 2.477 62 A HA 0.726 5.046 4.320 -0.001 0.000 0.246 62 A C 1.339 178.944 177.584 0.035 0.000 1.078 62 A CA 1.212 53.258 52.037 0.015 0.000 0.770 62 A CB -0.211 18.790 19.000 0.002 0.000 1.011 62 A HN 2.690 nan 8.150 nan 0.000 0.494 63 G N 1.855 110.680 108.800 0.041 0.000 2.512 63 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.240 63 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.240 63 G C 0.494 175.442 174.900 0.081 0.000 1.246 63 G CA 0.424 45.559 45.100 0.057 0.000 0.919 63 G HN 0.764 nan 8.290 nan 0.000 0.577 64 E N 0.636 120.913 120.200 0.129 0.000 2.299 64 E HA 0.350 4.700 4.350 -0.001 0.000 0.193 64 E C 1.452 178.181 176.600 0.215 0.000 0.998 64 E CA 0.646 57.142 56.400 0.159 0.000 0.851 64 E CB 0.132 30.002 29.700 0.283 0.000 0.795 64 E HN 0.849 nan 8.360 nan 0.000 0.492 65 A N 0.344 123.344 122.820 0.301 0.000 2.303 65 A HA 0.213 4.532 4.320 -0.001 0.000 0.317 65 A C -0.129 177.587 177.584 0.220 0.000 1.149 65 A CA -0.569 51.680 52.037 0.353 0.000 0.822 65 A CB 0.541 19.746 19.000 0.342 0.000 1.131 65 A HN 0.306 nan 8.150 nan 0.000 0.493 66 W N 2.192 123.502 121.300 0.016 0.000 2.424 66 W HA 0.160 4.819 4.660 -0.001 0.000 0.323 66 W C 0.850 177.395 176.519 0.043 0.000 1.175 66 W CA 2.210 59.542 57.345 -0.021 0.000 1.312 66 W CB -0.096 29.289 29.460 -0.124 0.000 1.186 66 W HN 0.677 nan 8.180 nan 0.000 0.463 67 T N -1.175 113.429 114.554 0.083 0.000 2.982 67 T HA 0.513 4.862 4.350 -0.001 0.000 0.321 67 T C -0.173 174.671 174.700 0.240 0.000 1.229 67 T CA -0.221 61.894 62.100 0.026 0.000 1.044 67 T CB 1.223 69.991 68.868 -0.167 0.000 1.184 67 T HN 0.229 nan 8.240 nan 0.000 0.477 68 A N 2.480 125.431 122.820 0.219 0.000 2.302 68 A HA 0.675 4.995 4.320 -0.001 0.000 0.219 68 A C 1.422 179.162 177.584 0.260 0.000 1.243 68 A CA 0.847 53.069 52.037 0.308 0.000 0.856 68 A CB -1.333 17.725 19.000 0.098 0.000 0.893 68 A HN 2.040 nan 8.150 nan 0.000 0.491 69 G N -0.744 108.200 108.800 0.240 0.000 2.545 69 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.216 69 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.216 69 G C -0.199 174.778 174.900 0.128 0.000 1.314 69 G CA -0.312 44.915 45.100 0.212 0.000 0.906 69 G HN 0.262 nan 8.290 nan 0.000 0.563 70 M N 1.366 121.032 119.600 0.110 0.000 2.245 70 M HA 0.218 4.697 4.480 -0.001 0.000 0.344 70 M C 0.555 176.884 176.300 0.048 0.000 1.170 70 M CA -0.520 54.827 55.300 0.080 0.000 1.135 70 M CB 0.329 32.971 32.600 0.071 0.000 1.574 70 M HN 0.612 nan 8.290 nan 0.000 0.452 71 D N 3.186 123.611 120.400 0.041 0.000 2.349 71 D HA 0.350 4.990 4.640 -0.001 0.000 0.266 71 D C -0.113 176.194 176.300 0.012 0.000 1.293 71 D CA 0.064 54.075 54.000 0.018 0.000 0.926 71 D CB 0.295 41.106 40.800 0.018 0.000 1.090 71 D HN 0.504 nan 8.370 nan 0.000 0.502 82 G N -0.161 108.643 108.800 0.007 0.000 3.341 82 G HA2 0.612 4.571 3.960 -0.001 0.000 0.177 82 G HA3 0.612 4.571 3.960 -0.001 0.000 0.177 82 G C -2.323 172.581 174.900 0.007 0.000 1.236 82 G CA -0.055 45.049 45.100 0.007 0.000 0.888 82 G HN 0.724 nan 8.290 nan 0.000 0.644 83 P HA 0.180 nan 4.420 nan 0.000 0.272 83 P C 0.478 177.783 177.300 0.008 0.000 1.223 83 P CA -0.322 62.782 63.100 0.007 0.000 0.784 83 P CB 1.602 33.306 31.700 0.007 0.000 0.923 84 E N 1.135 121.340 120.200 0.008 0.000 2.086 84 E HA -0.218 4.131 4.350 -0.001 0.000 0.200 84 E C 1.590 178.196 176.600 0.011 0.000 1.012 84 E CA 1.291 57.697 56.400 0.009 0.000 0.812 84 E CB -0.241 29.464 29.700 0.008 0.000 0.743 84 E HN 0.460 nan 8.360 nan 0.000 0.453 85 I N 0.934 121.510 120.570 0.010 0.000 2.315 85 I HA -0.282 3.888 4.170 -0.001 0.000 0.251 85 I C 2.434 178.559 176.117 0.013 0.000 1.125 85 I CA 0.688 61.995 61.300 0.011 0.000 1.392 85 I CB -0.319 37.687 38.000 0.010 0.000 1.065 85 I HN 0.176 nan 8.210 nan 0.000 0.424 86 L N 0.232 121.462 121.223 0.012 0.000 2.081 86 L HA -0.292 4.047 4.340 -0.001 0.000 0.212 86 L C 2.444 179.324 176.870 0.016 0.000 1.080 86 L CA 2.020 56.868 54.840 0.014 0.000 0.754 86 L CB -0.992 41.075 42.059 0.013 0.000 0.893 86 L HN 0.433 nan 8.230 nan 0.000 0.433 87 Q N -0.907 118.903 119.800 0.017 0.000 2.061 87 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 87 Q C 1.998 178.011 176.000 0.022 0.000 0.984 87 Q CA 1.907 57.721 55.803 0.019 0.000 0.846 87 Q CB -0.030 28.719 28.738 0.018 0.000 0.902 87 Q HN 0.553 nan 8.270 nan 0.000 0.421 88 E N 0.671 120.882 120.200 0.020 0.000 2.086 88 E HA -0.260 4.089 4.350 -0.001 0.000 0.200 88 E C 1.829 178.441 176.600 0.019 0.000 1.012 88 E CA 1.510 57.922 56.400 0.020 0.000 0.812 88 E CB -0.266 29.444 29.700 0.017 0.000 0.743 88 E HN 0.360 nan 8.360 nan 0.000 0.453 89 K N 0.638 121.048 120.400 0.017 0.000 2.026 89 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 89 K C 2.346 178.959 176.600 0.021 0.000 1.048 89 K CA 1.069 57.365 56.287 0.016 0.000 0.929 89 K CB -0.166 32.344 32.500 0.016 0.000 0.713 89 K HN 0.023 nan 8.250 nan 0.000 0.439 90 I N 0.752 121.337 120.570 0.025 0.000 2.226 90 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 90 I C 2.497 178.635 176.117 0.036 0.000 1.100 90 I CA 1.198 62.518 61.300 0.033 0.000 1.374 90 I CB -0.211 37.808 38.000 0.032 0.000 1.057 90 I HN 0.193 nan 8.210 nan 0.000 0.413 91 R N 0.200 120.719 120.500 0.033 0.000 2.081 91 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 91 R C 2.456 178.770 176.300 0.024 0.000 1.131 91 R CA 1.280 57.402 56.100 0.038 0.000 0.960 91 R CB -0.407 29.919 30.300 0.043 0.000 0.856 91 R HN 0.316 nan 8.270 nan 0.000 0.436 92 R N 1.356 121.863 120.500 0.011 0.000 2.096 92 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 92 R C 1.612 177.885 176.300 -0.043 0.000 1.127 92 R CA 1.755 57.843 56.100 -0.020 0.000 0.968 92 R CB 0.062 30.354 30.300 -0.014 0.000 0.861 92 R HN 0.357 nan 8.270 nan 0.000 0.440 93 E N -0.119 120.080 120.200 -0.001 0.000 2.112 93 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 93 E C 2.016 178.658 176.600 0.069 0.000 0.979 93 E CA 0.708 57.128 56.400 0.033 0.000 0.814 93 E CB -0.091 29.644 29.700 0.059 0.000 0.762 93 E HN 0.389 nan 8.360 nan 0.000 0.460 94 A N 1.742 124.589 122.820 0.045 0.000 1.859 94 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 94 A C 2.400 179.846 177.584 -0.231 0.000 1.209 94 A CA 2.291 54.317 52.037 -0.018 0.000 0.639 94 A CB -0.810 18.198 19.000 0.013 0.000 0.835 94 A HN 0.208 nan 8.150 nan 0.000 0.450 95 S N -0.759 114.819 115.700 -0.204 0.000 2.423 95 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 95 S C 1.974 176.112 174.600 -0.770 0.000 1.014 95 S CA 1.383 59.290 58.200 -0.488 0.000 0.965 95 S CB -0.290 62.676 63.200 -0.390 0.000 0.785 95 S HN 0.629 nan 8.310 nan 0.000 0.495 96 Q N 1.356 120.913 119.800 -0.404 0.000 2.096 96 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 96 Q C 1.868 177.754 176.000 -0.189 0.000 0.982 96 Q CA 1.978 57.607 55.803 -0.291 0.000 0.850 96 Q CB -0.332 28.341 28.738 -0.107 0.000 0.901 96 Q HN 0.885 nan 8.270 nan 0.000 0.422 97 W N -0.945 120.223 121.300 -0.220 0.000 2.630 97 W HA 0.127 4.787 4.660 -0.000 0.000 0.271 97 W C 1.239 177.674 176.519 -0.140 0.000 1.244 97 W CA 0.349 57.590 57.345 -0.174 0.000 1.353 97 W CB -0.471 28.894 29.460 -0.159 0.000 1.080 97 W HN 0.145 nan 8.180 nan 0.000 0.594 98 Q N 0.135 119.374 119.800 -0.934 0.000 2.124 98 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 98 Q C 1.887 177.782 176.000 -0.175 0.000 0.977 98 Q CA 2.807 58.084 55.803 -0.877 0.000 0.850 98 Q CB -0.288 27.996 28.738 -0.756 0.000 0.901 98 Q HN 0.652 nan 8.270 nan 0.000 0.429 99 W N -2.544 118.634 121.300 -0.204 0.000 2.948 99 W HA 0.275 4.935 4.660 -0.001 0.000 0.171 99 W C 1.043 177.539 176.519 -0.038 0.000 0.925 99 W CA -0.300 56.991 57.345 -0.091 0.000 1.263 99 W CB -0.198 29.213 29.460 -0.081 0.000 0.657 99 W HN -0.164 nan 8.180 nan 0.000 0.809 100 K N 1.588 121.586 120.400 -0.670 0.000 2.026 100 K HA -0.036 4.283 4.320 -0.001 0.000 0.208 100 K C 2.143 178.652 176.600 -0.151 0.000 1.048 100 K CA 2.000 57.981 56.287 -0.509 0.000 0.929 100 K CB -0.210 31.848 32.500 -0.737 0.000 0.713 100 K HN 0.092 nan 8.250 nan 0.000 0.439 101 L N 0.336 121.495 121.223 -0.107 0.000 2.095 101 L HA -0.132 4.207 4.340 -0.001 0.000 0.204 101 L C 2.387 179.345 176.870 0.147 0.000 1.080 101 L CA 0.365 55.243 54.840 0.064 0.000 0.759 101 L CB -0.238 41.885 42.059 0.107 0.000 0.914 101 L HN 0.117 nan 8.230 nan 0.000 0.439 102 L N 0.030 121.294 121.223 0.068 0.000 2.072 102 L HA -0.125 4.215 4.340 -0.001 0.000 0.205 102 L C 2.710 179.668 176.870 0.146 0.000 1.079 102 L CA 1.518 56.401 54.840 0.071 0.000 0.752 102 L CB -0.587 41.492 42.059 0.034 0.000 0.906 102 L HN 0.115 nan 8.230 nan 0.000 0.436 103 R N -0.917 119.680 120.500 0.161 0.000 2.083 103 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 103 R C 0.964 177.325 176.300 0.102 0.000 1.137 103 R CA 1.500 57.695 56.100 0.158 0.000 0.951 103 R CB -0.065 30.356 30.300 0.201 0.000 0.851 103 R HN 0.247 nan 8.270 nan 0.000 0.434 104 M N 0.659 120.276 119.600 0.027 0.000 2.866 104 M HA 0.086 4.566 4.480 -0.001 0.000 0.319 104 M C -0.857 175.454 176.300 0.018 0.000 1.244 104 M CA -0.575 54.575 55.300 -0.250 0.000 0.974 104 M CB -0.350 32.009 32.600 -0.401 0.000 1.291 104 M HN 0.070 nan 8.290 nan 0.000 0.513 105 Y N 0.637 120.994 120.300 0.096 0.000 2.702 105 Y HA 0.024 4.574 4.550 -0.001 0.000 0.336 105 Y C 1.589 177.649 175.900 0.266 0.000 1.235 105 Y CA 0.443 58.631 58.100 0.147 0.000 1.492 105 Y CB 0.991 39.519 38.460 0.113 0.000 1.308 105 Y HN 0.501 nan 8.280 nan 0.000 0.589 106 A N 5.423 128.114 122.820 -0.216 0.000 1.917 106 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 106 A C 0.762 178.281 177.584 -0.110 0.000 1.182 106 A CA 1.456 53.401 52.037 -0.154 0.000 0.633 106 A CB -0.341 18.499 19.000 -0.267 0.000 0.819 106 A HN 0.722 nan 8.150 nan 0.000 0.448 107 K N 0.008 120.339 120.400 -0.115 0.000 2.098 107 K HA 0.424 4.744 4.320 -0.001 0.000 0.258 107 K C -2.791 173.927 176.600 0.198 0.000 0.973 107 K CA -2.403 53.920 56.287 0.059 0.000 0.898 107 K CB 0.837 33.394 32.500 0.094 0.000 1.057 107 K HN 0.089 nan 8.250 nan 0.000 0.447 108 P HA 0.007 nan 4.420 nan 0.000 0.272 108 P C -0.795 176.574 177.300 0.115 0.000 1.223 108 P CA -0.221 62.942 63.100 0.106 0.000 0.784 108 P CB 0.658 32.384 31.700 0.045 0.000 0.923 109 T N -0.627 113.984 114.554 0.095 0.000 2.916 109 T HA 0.749 5.099 4.350 -0.001 0.000 0.298 109 T C -0.490 174.230 174.700 0.034 0.000 1.031 109 T CA -0.720 61.415 62.100 0.058 0.000 0.993 109 T CB 0.611 69.518 68.868 0.066 0.000 1.045 109 T HN 0.214 nan 8.240 nan 0.000 0.454 110 I N 2.077 122.652 120.570 0.007 0.000 2.466 110 I HA 0.614 4.783 4.170 -0.001 0.000 0.289 110 I C 0.277 176.409 176.117 0.027 0.000 1.026 110 I CA -1.433 59.867 61.300 0.000 0.000 1.078 110 I CB 2.002 39.984 38.000 -0.029 0.000 1.249 110 I HN 0.942 nan 8.210 nan 0.000 0.429 111 A N 7.280 130.116 122.820 0.026 0.000 2.354 111 A HA 0.541 4.860 4.320 -0.001 0.000 0.281 111 A C -0.248 177.309 177.584 -0.045 0.000 1.174 111 A CA -0.257 51.805 52.037 0.043 0.000 0.828 111 A CB 0.433 19.387 19.000 -0.076 0.000 1.099 111 A HN 0.832 nan 8.150 nan 0.000 0.516 112 M N 4.798 124.427 119.600 0.048 0.000 2.208 112 M HA 0.344 4.823 4.480 -0.001 0.000 0.352 112 M C -1.341 174.931 176.300 -0.046 0.000 1.137 112 M CA -0.388 54.922 55.300 0.016 0.000 1.091 112 M CB 0.331 33.001 32.600 0.117 0.000 1.309 112 M HN 0.347 nan 8.290 nan 0.000 0.408 113 V N 6.346 126.073 119.914 -0.312 0.000 2.313 113 V HA 0.091 4.210 4.120 -0.001 0.000 0.252 113 V C 1.138 177.094 176.094 -0.231 0.000 1.112 113 V CA -0.439 61.515 62.300 -0.577 0.000 0.984 113 V CB -0.424 30.918 31.823 -0.801 0.000 1.157 113 V HN 0.870 nan 8.190 nan 0.000 0.493 114 N N 3.585 122.269 118.700 -0.026 0.000 2.409 114 N HA 0.088 4.828 4.740 -0.001 0.000 0.179 114 N C 0.667 176.112 175.510 -0.109 0.000 1.032 114 N CA 1.016 54.054 53.050 -0.021 0.000 0.898 114 N CB 1.135 39.663 38.487 0.069 0.000 0.971 114 N HN 0.635 nan 8.380 nan 0.000 0.441 115 G N -0.625 108.085 108.800 -0.150 0.000 2.510 115 G HA2 0.287 4.247 3.960 -0.001 0.000 0.277 115 G HA3 0.287 4.247 3.960 -0.001 0.000 0.277 115 G C -1.812 172.896 174.900 -0.319 0.000 1.223 115 G CA -1.031 43.882 45.100 -0.312 0.000 0.887 115 G HN 0.173 nan 8.290 nan 0.000 0.485 116 W N -0.186 121.029 121.300 -0.141 0.000 2.568 116 W HA 0.290 4.950 4.660 -0.001 0.000 0.341 116 W C 0.595 176.983 176.519 -0.219 0.000 1.009 116 W CA 0.088 57.335 57.345 -0.164 0.000 1.098 116 W CB -0.047 29.484 29.460 0.119 0.000 1.095 116 W HN 0.419 nan 8.180 nan 0.000 0.566 117 C N 7.263 126.313 119.300 -0.417 0.000 2.356 117 C HA 0.652 5.112 4.460 -0.001 0.000 0.324 117 C C -0.570 174.226 174.990 -0.323 0.000 1.167 117 C CA -1.273 57.574 59.018 -0.285 0.000 1.420 117 C CB -1.336 25.972 27.740 -0.719 0.000 2.036 117 C HN 0.523 nan 8.230 nan 0.000 0.435 118 F N 3.804 123.947 119.950 0.322 0.000 2.579 118 F HA 0.713 5.239 4.527 -0.001 0.000 0.324 118 F C 1.299 177.367 175.800 0.446 0.000 1.058 118 F CA 0.910 59.150 58.000 0.399 0.000 0.944 118 F CB 1.780 40.913 39.000 0.220 0.000 1.245 118 F HN 0.889 nan 8.300 nan 0.000 0.477 119 G N 1.524 110.677 108.800 0.588 0.000 2.702 119 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.342 119 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.342 119 G C 1.418 176.523 174.900 0.342 0.000 1.258 119 G CA 0.553 45.839 45.100 0.311 0.000 0.990 119 G HN 1.341 nan 8.290 nan 0.000 0.548 120 G N 0.766 109.715 108.800 0.249 0.000 2.527 120 G HA2 0.221 4.181 3.960 -0.001 0.000 0.219 120 G HA3 0.221 4.181 3.960 -0.001 0.000 0.219 120 G C 1.660 176.714 174.900 0.257 0.000 1.117 120 G CA 1.502 46.724 45.100 0.203 0.000 0.759 120 G HN 1.670 nan 8.290 nan 0.000 0.556 121 G N 0.001 109.027 108.800 0.377 0.000 2.559 121 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.216 121 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.216 121 G C 1.296 176.506 174.900 0.518 0.000 1.126 121 G CA 0.159 45.515 45.100 0.427 0.000 0.778 121 G HN 0.363 nan 8.290 nan 0.000 0.543 122 F N 1.458 121.560 119.950 0.253 0.000 2.367 122 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 122 F C 2.830 178.712 175.800 0.136 0.000 1.094 122 F CA 0.775 58.893 58.000 0.196 0.000 1.409 122 F CB -0.184 38.902 39.000 0.145 0.000 1.064 122 F HN 0.054 nan 8.300 nan 0.000 0.528 123 S N 1.359 117.225 115.700 0.276 0.000 2.363 123 S HA -0.143 4.327 4.470 -0.001 0.000 0.218 123 S C -0.273 174.411 174.600 0.140 0.000 1.035 123 S CA 1.740 60.026 58.200 0.143 0.000 1.043 123 S CB -1.598 61.664 63.200 0.103 0.000 0.986 123 S HN 0.216 nan 8.310 nan 0.000 0.423 124 P HA -0.074 nan 4.420 nan 0.000 0.219 124 P C 1.615 179.091 177.300 0.294 0.000 1.146 124 P CA 0.780 63.950 63.100 0.117 0.000 0.808 124 P CB -0.128 31.576 31.700 0.006 0.000 0.779 125 L N 0.187 121.630 121.223 0.368 0.000 2.012 125 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 125 L C 2.362 179.267 176.870 0.058 0.000 1.073 125 L CA 1.994 56.909 54.840 0.125 0.000 0.748 125 L CB -1.217 40.764 42.059 -0.129 0.000 0.891 125 L HN -0.203 nan 8.230 nan 0.000 0.431 126 V N -0.379 119.589 119.914 0.089 0.000 2.591 126 V HA -0.100 4.019 4.120 -0.001 0.000 0.249 126 V C 2.719 178.863 176.094 0.083 0.000 1.053 126 V CA 1.112 63.453 62.300 0.069 0.000 1.068 126 V CB -1.047 30.820 31.823 0.073 0.000 0.689 126 V HN 0.583 nan 8.190 nan 0.000 0.462 127 A N -0.768 122.119 122.820 0.112 0.000 1.873 127 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 127 A C 1.514 179.170 177.584 0.121 0.000 1.193 127 A CA 1.400 53.516 52.037 0.132 0.000 0.629 127 A CB -1.035 18.064 19.000 0.167 0.000 0.826 127 A HN 0.555 nan 8.150 nan 0.000 0.447 128 C N 1.076 120.447 119.300 0.117 0.000 2.494 128 C HA -0.000 4.459 4.460 -0.001 0.000 0.399 128 C C 1.488 176.526 174.990 0.080 0.000 1.388 128 C CA 0.085 59.161 59.018 0.098 0.000 1.657 128 C CB -0.575 27.226 27.740 0.101 0.000 2.585 128 C HN 0.621 nan 8.230 nan 0.000 0.601 129 D N 1.015 121.462 120.400 0.079 0.000 2.091 129 D HA 0.020 4.660 4.640 -0.001 0.000 0.199 129 D C 0.615 176.933 176.300 0.029 0.000 0.980 129 D CA 1.342 55.385 54.000 0.071 0.000 0.831 129 D CB 0.072 40.920 40.800 0.080 0.000 0.987 129 D HN 0.503 nan 8.370 nan 0.000 0.460 130 L N -0.480 120.749 121.223 0.009 0.000 2.303 130 L HA 0.684 5.024 4.340 -0.001 0.000 0.266 130 L C -0.477 176.373 176.870 -0.032 0.000 1.011 130 L CA -0.999 53.829 54.840 -0.020 0.000 0.818 130 L CB 2.102 44.145 42.059 -0.027 0.000 1.326 130 L HN -0.125 nan 8.230 nan 0.000 0.435 131 A N 1.735 124.521 122.820 -0.057 0.000 2.488 131 A HA 0.826 5.146 4.320 -0.001 0.000 0.298 131 A C -1.298 176.234 177.584 -0.086 0.000 1.044 131 A CA -0.325 51.659 52.037 -0.088 0.000 0.693 131 A CB 1.288 20.208 19.000 -0.134 0.000 1.272 131 A HN 0.543 nan 8.150 nan 0.000 0.402 132 I N 1.872 122.391 120.570 -0.086 0.000 2.465 132 I HA 0.510 4.679 4.170 -0.001 0.000 0.291 132 I C 0.117 176.180 176.117 -0.091 0.000 1.014 132 I CA -0.531 60.727 61.300 -0.070 0.000 1.093 132 I CB 1.873 39.850 38.000 -0.040 0.000 1.267 132 I HN 0.858 nan 8.210 nan 0.000 0.431 133 C N 3.204 122.463 119.300 -0.067 0.000 2.562 133 C HA 0.945 5.405 4.460 -0.001 0.000 0.332 133 C C 0.528 175.489 174.990 -0.048 0.000 1.201 133 C CA -0.855 58.124 59.018 -0.065 0.000 1.803 133 C CB 1.064 28.839 27.740 0.059 0.000 2.328 133 C HN 0.886 nan 8.230 nan 0.000 0.500 134 A N 1.548 124.324 122.820 -0.074 0.000 2.401 134 A HA 0.339 4.658 4.320 -0.001 0.000 0.259 134 A C 1.062 178.611 177.584 -0.058 0.000 1.103 134 A CA 0.008 52.005 52.037 -0.068 0.000 0.789 134 A CB 0.105 19.050 19.000 -0.093 0.000 1.035 134 A HN 0.955 nan 8.150 nan 0.000 0.491 135 D N 1.733 122.108 120.400 -0.041 0.000 2.203 135 D HA -0.176 4.464 4.640 -0.001 0.000 0.199 135 D C 1.311 177.578 176.300 -0.055 0.000 0.997 135 D CA 2.088 56.071 54.000 -0.029 0.000 0.863 135 D CB 0.053 40.837 40.800 -0.025 0.000 0.928 135 D HN 0.788 nan 8.370 nan 0.000 0.458 136 E N 0.195 120.336 120.200 -0.098 0.000 2.435 136 E HA 0.153 4.502 4.350 -0.001 0.000 0.195 136 E C 0.574 177.018 176.600 -0.259 0.000 1.029 136 E CA 0.143 56.453 56.400 -0.151 0.000 0.865 136 E CB 0.104 29.718 29.700 -0.143 0.000 0.833 136 E HN 0.186 nan 8.360 nan 0.000 0.510 137 A N 0.882 123.542 122.820 -0.267 0.000 2.462 137 A HA 0.288 4.607 4.320 -0.001 0.000 0.243 137 A C 0.128 177.440 177.584 -0.454 0.000 1.076 137 A CA -0.015 51.754 52.037 -0.446 0.000 0.773 137 A CB 0.342 19.049 19.000 -0.487 0.000 1.010 137 A HN 0.027 nan 8.150 nan 0.000 0.493 138 T N 2.615 116.783 114.554 -0.645 0.000 2.797 138 T HA 0.609 4.958 4.350 -0.001 0.000 0.279 138 T C -0.773 173.469 174.700 -0.763 0.000 0.991 138 T CA 0.088 61.897 62.100 -0.484 0.000 0.979 138 T CB 0.337 69.042 68.868 -0.272 0.000 0.943 138 T HN 0.352 nan 8.240 nan 0.000 0.444 139 F N 0.925 120.409 119.950 -0.776 0.000 2.523 139 F HA 0.850 5.377 4.527 -0.001 0.000 0.329 139 F C 0.883 176.189 175.800 -0.823 0.000 1.061 139 F CA -0.731 56.701 58.000 -0.946 0.000 0.967 139 F CB 2.178 40.469 39.000 -1.181 0.000 1.218 139 F HN 0.813 nan 8.300 nan 0.000 0.480 140 G N 0.606 109.308 108.800 -0.163 0.000 2.556 140 G HA2 0.499 4.458 3.960 -0.001 0.000 0.294 140 G HA3 0.499 4.458 3.960 -0.001 0.000 0.294 140 G C -2.137 173.005 174.900 0.403 0.000 1.516 140 G CA -0.920 44.328 45.100 0.247 0.000 0.824 140 G HN 0.576 nan 8.290 nan 0.000 0.535 141 L N 2.439 123.809 121.223 0.246 0.000 2.603 141 L HA 0.236 4.575 4.340 -0.001 0.000 0.242 141 L C 1.717 178.669 176.870 0.137 0.000 1.169 141 L CA -0.457 54.419 54.840 0.061 0.000 1.029 141 L CB 1.099 43.096 42.059 -0.104 0.000 1.361 141 L HN 0.673 nan 8.230 nan 0.000 0.439 142 S N -1.477 114.348 115.700 0.208 0.000 2.515 142 S HA -0.118 4.352 4.470 -0.001 0.000 0.231 142 S C 1.409 176.032 174.600 0.038 0.000 0.987 142 S CA 0.336 58.602 58.200 0.109 0.000 0.936 142 S CB 0.028 63.238 63.200 0.018 0.000 0.766 142 S HN 0.569 nan 8.310 nan 0.000 0.528 143 E N 1.591 121.814 120.200 0.039 0.000 2.082 143 E HA -0.215 4.135 4.350 -0.001 0.000 0.215 143 E C 1.762 178.363 176.600 0.000 0.000 1.048 143 E CA 1.649 58.056 56.400 0.013 0.000 0.869 143 E CB -0.620 29.083 29.700 0.006 0.000 0.773 143 E HN 0.489 nan 8.360 nan 0.000 0.466 144 I N 1.389 121.958 120.570 -0.001 0.000 2.185 144 I HA -0.352 3.818 4.170 -0.001 0.000 0.246 144 I C 1.442 177.553 176.117 -0.011 0.000 1.088 144 I CA 1.658 62.952 61.300 -0.011 0.000 1.347 144 I CB -0.406 37.583 38.000 -0.017 0.000 1.041 144 I HN 0.128 nan 8.210 nan 0.000 0.415 145 N N -0.442 118.255 118.700 -0.005 0.000 2.166 145 N HA -0.217 4.522 4.740 -0.001 0.000 0.186 145 N C 1.469 176.967 175.510 -0.019 0.000 1.019 145 N CA 1.636 54.680 53.050 -0.011 0.000 0.856 145 N CB -0.626 37.858 38.487 -0.005 0.000 0.993 145 N HN 0.563 nan 8.380 nan 0.000 0.426 146 W N 0.469 121.756 121.300 -0.022 0.000 3.180 146 W HA 0.249 4.908 4.660 -0.001 0.000 0.254 146 W C 1.094 177.602 176.519 -0.018 0.000 1.318 146 W CA 0.269 57.600 57.345 -0.025 0.000 1.608 146 W CB 0.105 29.547 29.460 -0.029 0.000 1.124 146 W HN 0.129 nan 8.180 nan 0.000 0.694 147 G N 1.620 110.411 108.800 -0.015 0.000 2.149 147 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.235 147 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.235 147 G C -0.159 174.735 174.900 -0.011 0.000 1.018 147 G CA 0.117 45.209 45.100 -0.013 0.000 0.728 147 G HN 0.390 nan 8.290 nan 0.000 0.508 148 I N -2.467 118.097 120.570 -0.010 0.000 2.569 148 I HA 0.806 4.975 4.170 -0.001 0.000 0.296 148 I C -2.185 173.926 176.117 -0.010 0.000 1.028 148 I CA -3.267 58.029 61.300 -0.007 0.000 1.082 148 I CB 2.342 40.340 38.000 -0.002 0.000 1.264 148 I HN -0.093 nan 8.210 nan 0.000 0.429 149 P HA 0.350 nan 4.420 nan 0.000 0.274 149 P C -2.680 174.610 177.300 -0.016 0.000 1.256 149 P CA -1.543 61.547 63.100 -0.017 0.000 0.795 149 P CB -0.440 31.249 31.700 -0.018 0.000 1.038 150 P HA 0.206 nan 4.420 nan 0.000 0.271 150 P C 0.313 177.604 177.300 -0.015 0.000 1.216 150 P CA 0.397 63.482 63.100 -0.025 0.000 0.771 150 P CB 0.184 31.852 31.700 -0.053 0.000 0.864 151 G N 1.609 110.410 108.800 0.003 0.000 2.521 151 G HA2 0.362 4.322 3.960 -0.001 0.000 0.323 151 G HA3 0.362 4.322 3.960 -0.001 0.000 0.323 151 G C -0.007 174.905 174.900 0.019 0.000 1.211 151 G CA -0.381 44.726 45.100 0.012 0.000 0.979 151 G HN 0.695 nan 8.290 nan 0.000 0.490 152 N N -2.101 116.619 118.700 0.034 0.000 1.175 152 N HA -0.223 4.516 4.740 -0.001 0.000 0.114 152 N C 0.460 175.953 175.510 -0.028 0.000 0.804 152 N CA 0.988 54.075 53.050 0.061 0.000 0.858 152 N CB -0.752 37.803 38.487 0.113 0.000 1.032 152 N HN 0.283 nan 8.380 nan 0.000 0.617 153 L N 1.851 123.017 121.223 -0.096 0.000 2.741 153 L HA 0.148 4.487 4.340 -0.001 0.000 0.237 153 L C 1.939 178.719 176.870 -0.150 0.000 1.178 153 L CA 0.255 54.922 54.840 -0.287 0.000 0.973 153 L CB -0.535 41.056 42.059 -0.780 0.000 1.255 153 L HN 0.364 nan 8.230 nan 0.000 0.498 154 V N -0.115 119.767 119.914 -0.054 0.000 2.252 154 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 154 V C 2.444 178.509 176.094 -0.048 0.000 1.056 154 V CA 2.194 64.488 62.300 -0.011 0.000 1.022 154 V CB -0.437 31.377 31.823 -0.016 0.000 0.641 154 V HN 0.482 nan 8.190 nan 0.000 0.445 155 S N -0.909 114.748 115.700 -0.071 0.000 2.419 155 S HA -0.188 4.282 4.470 -0.001 0.000 0.233 155 S C 1.970 176.533 174.600 -0.063 0.000 1.016 155 S CA 1.533 59.692 58.200 -0.068 0.000 0.974 155 S CB -0.240 62.921 63.200 -0.065 0.000 0.786 155 S HN 0.497 nan 8.310 nan 0.000 0.492 156 K N 2.261 122.606 120.400 -0.091 0.000 2.098 156 K HA 0.268 4.587 4.320 -0.001 0.000 0.203 156 K C 2.018 178.577 176.600 -0.068 0.000 1.051 156 K CA 1.070 57.295 56.287 -0.103 0.000 0.957 156 K CB -0.772 31.617 32.500 -0.184 0.000 0.738 156 K HN 0.161 nan 8.250 nan 0.000 0.447 157 A N 1.174 123.964 122.820 -0.050 0.000 1.903 157 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 157 A C 2.119 179.744 177.584 0.068 0.000 1.191 157 A CA 2.200 54.254 52.037 0.029 0.000 0.638 157 A CB -0.584 18.480 19.000 0.106 0.000 0.823 157 A HN 0.296 nan 8.150 nan 0.000 0.451 158 M N -0.603 119.037 119.600 0.067 0.000 2.065 158 M HA -0.164 4.316 4.480 -0.001 0.000 0.259 158 M C 2.591 178.906 176.300 0.025 0.000 1.071 158 M CA 1.796 57.131 55.300 0.059 0.000 1.109 158 M CB -1.745 30.865 32.600 0.018 0.000 1.313 158 M HN 0.499 nan 8.290 nan 0.000 0.408 159 A N 0.159 122.980 122.820 0.001 0.000 1.997 159 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 159 A C 1.870 179.460 177.584 0.010 0.000 1.172 159 A CA 2.272 54.310 52.037 0.002 0.000 0.645 159 A CB -0.806 18.186 19.000 -0.014 0.000 0.813 159 A HN 0.463 nan 8.150 nan 0.000 0.454 160 D N -1.511 118.893 120.400 0.008 0.000 2.234 160 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 160 D C 2.104 178.425 176.300 0.036 0.000 0.962 160 D CA 1.869 55.879 54.000 0.017 0.000 0.855 160 D CB -0.036 40.772 40.800 0.013 0.000 0.951 160 D HN 0.651 nan 8.370 nan 0.000 0.500 161 T N -3.202 111.371 114.554 0.032 0.000 2.955 161 T HA 0.258 4.607 4.350 -0.001 0.000 0.251 161 T C 0.632 175.338 174.700 0.009 0.000 1.002 161 T CA -0.236 61.879 62.100 0.024 0.000 0.970 161 T CB 0.467 69.345 68.868 0.017 0.000 1.091 161 T HN -0.195 nan 8.240 nan 0.000 0.495 162 V N 1.662 121.583 119.914 0.013 0.000 2.680 162 V HA 0.768 4.888 4.120 -0.001 0.000 0.309 162 V C 1.049 177.151 176.094 0.014 0.000 1.052 162 V CA -1.048 61.250 62.300 -0.002 0.000 0.908 162 V CB 1.421 33.240 31.823 -0.007 0.000 1.001 162 V HN 0.539 nan 8.190 nan 0.000 0.431 163 G N 0.391 109.199 108.800 0.013 0.000 2.699 163 G HA2 0.094 4.053 3.960 -0.001 0.000 0.246 163 G HA3 0.094 4.053 3.960 -0.001 0.000 0.246 163 G C 0.662 175.596 174.900 0.057 0.000 1.219 163 G CA 0.550 45.674 45.100 0.040 0.000 0.866 163 G HN 1.029 nan 8.290 nan 0.000 0.572 164 H N 0.193 119.259 119.070 -0.007 0.000 2.270 164 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 164 H C 2.680 178.006 175.328 -0.004 0.000 1.077 164 H CA 1.974 58.019 56.048 -0.005 0.000 1.294 164 H CB 0.209 29.966 29.762 -0.008 0.000 1.371 164 H HN 0.326 nan 8.280 nan 0.000 0.491 165 R N 0.559 121.099 120.500 0.066 0.000 2.070 165 R HA -0.128 4.212 4.340 -0.001 0.000 0.233 165 R C 2.463 178.733 176.300 -0.051 0.000 1.137 165 R CA 1.783 57.884 56.100 0.001 0.000 0.945 165 R CB -0.772 29.545 30.300 0.028 0.000 0.845 165 R HN 0.645 nan 8.270 nan 0.000 0.430 166 Q N 0.102 119.874 119.800 -0.047 0.000 2.030 166 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 166 Q C 2.270 178.304 176.000 0.056 0.000 0.986 166 Q CA 1.878 57.660 55.803 -0.034 0.000 0.843 166 Q CB -0.213 28.524 28.738 -0.002 0.000 0.904 166 Q HN 0.234 nan 8.270 nan 0.000 0.420 167 S N 1.208 116.921 115.700 0.021 0.000 2.359 167 S HA -0.173 4.297 4.470 -0.001 0.000 0.222 167 S C 2.003 176.594 174.600 -0.014 0.000 1.038 167 S CA 1.197 59.409 58.200 0.020 0.000 1.051 167 S CB -0.409 62.770 63.200 -0.035 0.000 0.944 167 S HN 0.259 nan 8.310 nan 0.000 0.433 168 L N -0.352 120.807 121.223 -0.107 0.000 2.042 168 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 168 L C 2.301 179.129 176.870 -0.070 0.000 1.076 168 L CA 1.597 56.364 54.840 -0.123 0.000 0.749 168 L CB -0.549 41.382 42.059 -0.213 0.000 0.893 168 L HN 0.350 nan 8.230 nan 0.000 0.432 169 Y N -0.206 119.973 120.300 -0.202 0.000 2.053 169 Y HA -0.381 4.169 4.550 -0.001 0.000 0.277 169 Y C 2.491 178.229 175.900 -0.271 0.000 1.159 169 Y CA 2.044 59.968 58.100 -0.293 0.000 1.125 169 Y CB -0.524 37.636 38.460 -0.500 0.000 0.969 169 Y HN 0.047 nan 8.280 nan 0.000 0.492 170 Y N -0.393 119.967 120.300 0.101 0.000 2.242 170 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 170 Y C 2.444 178.335 175.900 -0.014 0.000 1.137 170 Y CA 1.472 59.616 58.100 0.073 0.000 1.181 170 Y CB -0.650 37.890 38.460 0.134 0.000 0.989 170 Y HN 0.165 nan 8.280 nan 0.000 0.527 171 I N -0.863 119.747 120.570 0.067 0.000 2.163 171 I HA -0.333 3.837 4.170 -0.001 0.000 0.240 171 I C 2.189 178.277 176.117 -0.048 0.000 1.081 171 I CA 1.542 62.838 61.300 -0.007 0.000 1.353 171 I CB -0.325 37.652 38.000 -0.039 0.000 1.054 171 I HN 0.201 nan 8.210 nan 0.000 0.407 172 M N -0.085 119.456 119.600 -0.098 0.000 2.200 172 M HA -0.140 4.339 4.480 -0.001 0.000 0.265 172 M C 2.328 178.535 176.300 -0.155 0.000 1.066 172 M CA 2.148 57.375 55.300 -0.121 0.000 1.127 172 M CB -0.495 32.025 32.600 -0.134 0.000 1.379 172 M HN 0.400 nan 8.290 nan 0.000 0.420 173 T N -3.467 110.935 114.554 -0.253 0.000 3.009 173 T HA 0.245 4.594 4.350 -0.001 0.000 0.258 173 T C 1.610 176.257 174.700 -0.087 0.000 1.063 173 T CA 0.769 62.716 62.100 -0.256 0.000 1.139 173 T CB -0.114 68.427 68.868 -0.545 0.000 0.890 173 T HN 0.565 nan 8.240 nan 0.000 0.471 174 G N 1.657 110.459 108.800 0.002 0.000 2.148 174 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.254 174 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.254 174 G C -0.033 174.986 174.900 0.199 0.000 0.981 174 G CA 0.256 45.417 45.100 0.102 0.000 0.670 174 G HN 0.692 nan 8.290 nan 0.000 0.528 175 K N 1.451 121.998 120.400 0.246 0.000 2.326 175 K HA 0.460 4.780 4.320 -0.001 0.000 0.275 175 K C 1.178 178.102 176.600 0.540 0.000 1.018 175 K CA 0.509 57.016 56.287 0.367 0.000 0.962 175 K CB 0.584 33.304 32.500 0.367 0.000 0.953 175 K HN 0.370 nan 8.250 nan 0.000 0.475 176 T N -0.234 114.574 114.554 0.424 0.000 2.899 176 T HA 0.594 4.943 4.350 -0.001 0.000 0.284 176 T C -0.251 174.661 174.700 0.353 0.000 1.004 176 T CA -0.783 61.503 62.100 0.310 0.000 1.043 176 T CB 0.262 69.300 68.868 0.282 0.000 1.013 176 T HN 0.440 nan 8.240 nan 0.000 0.518 177 F N -1.818 118.197 119.950 0.109 0.000 2.631 177 F HA 0.813 5.339 4.527 -0.001 0.000 0.308 177 F C 0.060 175.918 175.800 0.096 0.000 1.097 177 F CA -1.500 56.525 58.000 0.042 0.000 0.952 177 F CB 0.853 39.739 39.000 -0.190 0.000 1.307 177 F HN 0.906 nan 8.300 nan 0.000 0.450 178 G N 0.065 108.983 108.800 0.197 0.000 2.535 178 G HA2 0.429 4.389 3.960 -0.001 0.000 0.303 178 G HA3 0.429 4.389 3.960 -0.001 0.000 0.303 178 G C 0.755 175.771 174.900 0.193 0.000 1.237 178 G CA -0.546 44.627 45.100 0.121 0.000 0.986 178 G HN 1.159 nan 8.290 nan 0.000 0.494 179 G N -0.939 107.958 108.800 0.162 0.000 2.469 179 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 179 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 179 G C 1.609 176.540 174.900 0.052 0.000 1.150 179 G CA 1.006 46.204 45.100 0.163 0.000 0.763 179 G HN 0.465 nan 8.290 nan 0.000 0.561 180 Q N -0.028 119.794 119.800 0.037 0.000 2.119 180 Q HA -0.058 4.281 4.340 -0.001 0.000 0.201 180 Q C 2.525 178.525 176.000 -0.001 0.000 0.972 180 Q CA 1.401 57.210 55.803 0.009 0.000 0.847 180 Q CB -0.202 28.542 28.738 0.010 0.000 0.903 180 Q HN 0.428 nan 8.270 nan 0.000 0.433 181 K N 1.058 121.478 120.400 0.033 0.000 2.097 181 K HA -0.006 4.314 4.320 -0.001 0.000 0.205 181 K C 1.833 178.384 176.600 -0.081 0.000 1.050 181 K CA 1.236 57.525 56.287 0.003 0.000 0.938 181 K CB -0.495 32.048 32.500 0.071 0.000 0.718 181 K HN 0.103 nan 8.250 nan 0.000 0.442 182 A N 0.795 123.586 122.820 -0.050 0.000 1.873 182 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 182 A C 2.421 179.880 177.584 -0.208 0.000 1.193 182 A CA 2.446 54.338 52.037 -0.242 0.000 0.629 182 A CB -1.261 17.356 19.000 -0.639 0.000 0.826 182 A HN 0.428 nan 8.150 nan 0.000 0.447 183 A N -0.073 122.666 122.820 -0.135 0.000 1.933 183 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 183 A C 2.052 179.584 177.584 -0.087 0.000 1.175 183 A CA 1.845 53.822 52.037 -0.101 0.000 0.628 183 A CB -0.562 18.397 19.000 -0.068 0.000 0.814 183 A HN 0.789 nan 8.150 nan 0.000 0.444 184 E N 0.264 120.416 120.200 -0.080 0.000 2.208 184 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 184 E C 1.935 178.487 176.600 -0.081 0.000 0.988 184 E CA 1.318 57.678 56.400 -0.068 0.000 0.828 184 E CB -0.342 29.326 29.700 -0.053 0.000 0.763 184 E HN 0.796 nan 8.360 nan 0.000 0.478 185 M N -1.923 117.605 119.600 -0.119 0.000 2.558 185 M HA 0.333 4.813 4.480 -0.001 0.000 0.255 185 M C 1.405 177.646 176.300 -0.099 0.000 1.113 185 M CA 1.350 56.575 55.300 -0.125 0.000 1.097 185 M CB 0.558 33.032 32.600 -0.210 0.000 1.426 185 M HN 0.128 nan 8.290 nan 0.000 0.488 186 G N 1.450 110.190 108.800 -0.099 0.000 2.159 186 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.227 186 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.227 186 G C 0.375 175.225 174.900 -0.083 0.000 0.986 186 G CA 0.291 45.346 45.100 -0.074 0.000 0.651 186 G HN 0.461 nan 8.290 nan 0.000 0.523 187 L N 0.513 121.659 121.223 -0.129 0.000 2.093 187 L HA 0.424 4.764 4.340 -0.001 0.000 0.208 187 L C 1.495 178.272 176.870 -0.154 0.000 1.085 187 L CA 2.413 57.168 54.840 -0.142 0.000 0.755 187 L CB 0.084 42.007 42.059 -0.227 0.000 0.904 187 L HN 0.953 nan 8.230 nan 0.000 0.435 188 V N -5.250 114.566 119.914 -0.164 0.000 3.130 188 V HA 0.460 4.580 4.120 -0.001 0.000 0.310 188 V C 0.625 176.659 176.094 -0.100 0.000 1.158 188 V CA -0.686 61.531 62.300 -0.138 0.000 1.029 188 V CB 1.455 33.182 31.823 -0.159 0.000 1.057 188 V HN 0.084 nan 8.190 nan 0.000 0.436 189 N N 0.387 119.038 118.700 -0.082 0.000 2.142 189 N HA 0.082 4.821 4.740 -0.001 0.000 0.186 189 N C 0.295 175.769 175.510 -0.060 0.000 1.023 189 N CA 1.649 54.659 53.050 -0.066 0.000 0.852 189 N CB 0.126 38.578 38.487 -0.058 0.000 0.998 189 N HN 0.874 nan 8.380 nan 0.000 0.424 190 E N -1.284 118.880 120.200 -0.059 0.000 2.380 190 E HA 0.320 4.670 4.350 -0.001 0.000 0.281 190 E C -1.775 174.799 176.600 -0.043 0.000 0.999 190 E CA -0.377 55.995 56.400 -0.047 0.000 0.800 190 E CB 1.692 31.369 29.700 -0.038 0.000 1.228 190 E HN -0.128 nan 8.360 nan 0.000 0.436 191 S N 1.767 117.446 115.700 -0.034 0.000 2.478 191 S HA 0.609 5.078 4.470 -0.001 0.000 0.312 191 S C -0.900 173.687 174.600 -0.021 0.000 1.094 191 S CA -0.580 57.606 58.200 -0.024 0.000 1.081 191 S CB 0.898 64.088 63.200 -0.016 0.000 1.007 191 S HN 0.394 nan 8.310 nan 0.000 0.475 192 V N 3.013 122.914 119.914 -0.022 0.000 2.960 192 V HA 0.790 4.910 4.120 -0.001 0.000 0.315 192 V C -2.896 173.185 176.094 -0.021 0.000 1.087 192 V CA -2.988 59.300 62.300 -0.018 0.000 0.982 192 V CB 1.012 32.827 31.823 -0.014 0.000 1.039 192 V HN 0.563 nan 8.190 nan 0.000 0.437 193 P HA 0.070 nan 4.420 nan 0.000 0.267 193 P C 0.716 178.001 177.300 -0.025 0.000 1.201 193 P CA -0.098 62.988 63.100 -0.023 0.000 0.775 193 P CB 0.466 32.155 31.700 -0.018 0.000 0.854 194 L N 3.865 125.068 121.223 -0.034 0.000 2.043 194 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 194 L C 2.158 179.017 176.870 -0.020 0.000 1.075 194 L CA 2.469 57.289 54.840 -0.034 0.000 0.752 194 L CB -1.746 40.285 42.059 -0.047 0.000 0.891 194 L HN 0.452 nan 8.230 nan 0.000 0.432 195 A N -1.313 121.496 122.820 -0.018 0.000 2.032 195 A HA -0.274 4.046 4.320 -0.001 0.000 0.221 195 A C 2.026 179.607 177.584 -0.006 0.000 1.165 195 A CA 2.126 54.156 52.037 -0.012 0.000 0.645 195 A CB -0.506 18.488 19.000 -0.011 0.000 0.807 195 A HN 0.728 nan 8.150 nan 0.000 0.453 196 Q N -1.499 118.297 119.800 -0.006 0.000 2.219 196 Q HA 0.323 4.662 4.340 -0.001 0.000 0.209 196 Q C 1.368 177.372 176.000 0.006 0.000 0.854 196 Q CA -0.308 55.495 55.803 0.000 0.000 0.960 196 Q CB 0.312 29.048 28.738 -0.002 0.000 1.116 196 Q HN 0.491 nan 8.270 nan 0.000 0.500 197 L N 0.963 122.190 121.223 0.006 0.000 1.994 197 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 197 L C 2.255 179.152 176.870 0.045 0.000 1.071 197 L CA 1.921 56.771 54.840 0.016 0.000 0.745 197 L CB -0.202 41.862 42.059 0.009 0.000 0.892 197 L HN 0.117 nan 8.230 nan 0.000 0.431 198 R N -0.788 119.745 120.500 0.055 0.000 2.120 198 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 198 R C 2.280 178.640 176.300 0.100 0.000 1.123 198 R CA 1.673 57.831 56.100 0.097 0.000 0.975 198 R CB -0.131 30.200 30.300 0.051 0.000 0.866 198 R HN 0.595 nan 8.270 nan 0.000 0.446 199 E N -0.446 119.788 120.200 0.057 0.000 2.028 199 E HA -0.128 4.222 4.350 -0.001 0.000 0.190 199 E C 1.858 178.484 176.600 0.042 0.000 0.984 199 E CA 1.199 57.627 56.400 0.047 0.000 0.800 199 E CB 0.126 29.842 29.700 0.026 0.000 0.758 199 E HN 0.136 nan 8.360 nan 0.000 0.448 200 V N 0.910 120.842 119.914 0.030 0.000 2.332 200 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 200 V C 2.356 178.463 176.094 0.022 0.000 1.055 200 V CA 2.224 64.535 62.300 0.018 0.000 1.038 200 V CB -0.648 31.179 31.823 0.007 0.000 0.651 200 V HN 0.410 nan 8.190 nan 0.000 0.450 201 T N -0.189 114.388 114.554 0.038 0.000 2.777 201 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 201 T C 1.835 176.559 174.700 0.038 0.000 1.040 201 T CA 1.520 63.641 62.100 0.036 0.000 1.141 201 T CB -0.231 68.675 68.868 0.064 0.000 0.868 201 T HN 0.318 nan 8.240 nan 0.000 0.444 202 I N 0.778 121.397 120.570 0.083 0.000 2.286 202 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 202 I C 2.693 178.838 176.117 0.047 0.000 1.115 202 I CA 1.273 62.628 61.300 0.092 0.000 1.392 202 I CB -0.181 37.912 38.000 0.156 0.000 1.065 202 I HN 0.316 nan 8.210 nan 0.000 0.418 203 E N 0.593 120.814 120.200 0.036 0.000 2.072 203 E HA -0.259 4.091 4.350 -0.001 0.000 0.191 203 E C 2.181 178.786 176.600 0.008 0.000 0.985 203 E CA 1.032 57.444 56.400 0.021 0.000 0.801 203 E CB 0.037 29.747 29.700 0.017 0.000 0.750 203 E HN 0.304 nan 8.360 nan 0.000 0.452 204 L N 0.825 122.049 121.223 0.002 0.000 2.017 204 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 204 L C 2.267 179.129 176.870 -0.013 0.000 1.073 204 L CA 2.162 56.996 54.840 -0.009 0.000 0.745 204 L CB -0.769 41.281 42.059 -0.015 0.000 0.894 204 L HN 0.133 nan 8.230 nan 0.000 0.432 205 A N -0.370 122.439 122.820 -0.018 0.000 1.927 205 A HA -0.312 4.007 4.320 -0.001 0.000 0.220 205 A C 2.473 180.049 177.584 -0.014 0.000 1.185 205 A CA 2.305 54.323 52.037 -0.031 0.000 0.639 205 A CB -0.666 18.295 19.000 -0.064 0.000 0.820 205 A HN 0.512 nan 8.150 nan 0.000 0.451 206 R N -0.955 119.546 120.500 0.001 0.000 2.115 206 R HA -0.110 4.230 4.340 -0.001 0.000 0.230 206 R C 2.152 178.453 176.300 0.002 0.000 1.111 206 R CA 1.332 57.437 56.100 0.007 0.000 0.976 206 R CB -0.362 29.948 30.300 0.018 0.000 0.870 206 R HN 0.782 nan 8.270 nan 0.000 0.445 207 N N 0.269 118.968 118.700 -0.002 0.000 2.166 207 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 207 N C 1.379 176.884 175.510 -0.009 0.000 1.019 207 N CA 1.035 54.081 53.050 -0.006 0.000 0.856 207 N CB 0.015 38.496 38.487 -0.010 0.000 0.993 207 N HN 0.150 nan 8.380 nan 0.000 0.426 208 L N -0.109 121.108 121.223 -0.010 0.000 2.156 208 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 208 L C 2.009 178.874 176.870 -0.008 0.000 1.095 208 L CA 0.508 55.342 54.840 -0.011 0.000 0.770 208 L CB -0.321 41.731 42.059 -0.012 0.000 0.914 208 L HN 0.277 nan 8.230 nan 0.000 0.439 209 L N -0.331 120.890 121.223 -0.004 0.000 2.291 209 L HA -0.141 4.199 4.340 -0.001 0.000 0.214 209 L C 2.192 179.062 176.870 0.000 0.000 1.120 209 L CA 0.872 55.712 54.840 0.000 0.000 0.799 209 L CB -0.230 41.833 42.059 0.006 0.000 0.925 209 L HN 0.302 nan 8.230 nan 0.000 0.446 210 E N -0.328 119.871 120.200 -0.002 0.000 2.358 210 E HA -0.057 4.293 4.350 -0.001 0.000 0.195 210 E C 0.179 176.776 176.600 -0.006 0.000 1.010 210 E CA 0.310 56.709 56.400 -0.002 0.000 0.856 210 E CB 0.312 30.011 29.700 -0.002 0.000 0.795 210 E HN 0.239 nan 8.360 nan 0.000 0.504 211 K N 1.653 122.048 120.400 -0.009 0.000 2.185 211 K HA 0.103 4.423 4.320 -0.001 0.000 0.271 211 K C 0.059 176.651 176.600 -0.014 0.000 1.013 211 K CA -0.622 55.657 56.287 -0.014 0.000 0.943 211 K CB 0.356 32.845 32.500 -0.018 0.000 0.998 211 K HN -0.097 nan 8.250 nan 0.000 0.468 212 N N 3.609 122.300 118.700 -0.016 0.000 2.414 212 N HA -0.032 4.708 4.740 -0.001 0.000 0.268 212 N C -1.731 173.763 175.510 -0.026 0.000 1.286 212 N CA -1.179 51.860 53.050 -0.018 0.000 0.896 212 N CB 0.612 39.088 38.487 -0.018 0.000 1.093 212 N HN 0.194 nan 8.380 nan 0.000 0.480 213 P HA -0.168 nan 4.420 nan 0.000 0.214 213 P C 1.465 178.731 177.300 -0.056 0.000 1.163 213 P CA 0.929 64.007 63.100 -0.036 0.000 0.889 213 P CB 0.226 31.909 31.700 -0.030 0.000 0.790 214 V N -0.432 119.451 119.914 -0.051 0.000 2.392 214 V HA -0.189 3.931 4.120 -0.001 0.000 0.249 214 V C 2.550 178.601 176.094 -0.071 0.000 1.059 214 V CA 1.680 63.942 62.300 -0.062 0.000 1.051 214 V CB -1.210 30.587 31.823 -0.043 0.000 0.658 214 V HN -0.039 nan 8.190 nan 0.000 0.455 215 V N -0.643 119.239 119.914 -0.055 0.000 2.515 215 V HA -0.199 3.921 4.120 -0.001 0.000 0.250 215 V C 2.190 178.248 176.094 -0.060 0.000 1.058 215 V CA 1.685 63.955 62.300 -0.050 0.000 1.064 215 V CB -0.345 31.458 31.823 -0.034 0.000 0.675 215 V HN 0.464 nan 8.190 nan 0.000 0.461 216 L N -0.347 120.837 121.223 -0.065 0.000 2.095 216 L HA -0.087 4.252 4.340 -0.001 0.000 0.204 216 L C 2.772 179.577 176.870 -0.109 0.000 1.080 216 L CA 1.419 56.221 54.840 -0.064 0.000 0.759 216 L CB -0.309 41.722 42.059 -0.047 0.000 0.914 216 L HN 0.245 nan 8.230 nan 0.000 0.439 217 R N -0.120 120.272 120.500 -0.179 0.000 2.081 217 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 217 R C 2.195 178.249 176.300 -0.410 0.000 1.131 217 R CA 1.509 57.364 56.100 -0.408 0.000 0.960 217 R CB -0.238 29.837 30.300 -0.374 0.000 0.856 217 R HN 0.429 nan 8.270 nan 0.000 0.436 218 A N 0.547 123.251 122.820 -0.194 0.000 1.908 218 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 218 A C 2.288 179.855 177.584 -0.029 0.000 1.181 218 A CA 1.816 53.796 52.037 -0.094 0.000 0.627 218 A CB -0.624 18.332 19.000 -0.072 0.000 0.818 218 A HN 0.540 nan 8.150 nan 0.000 0.445 219 A N 0.693 123.495 122.820 -0.031 0.000 1.872 219 A HA -0.101 4.219 4.320 -0.001 0.000 0.214 219 A C 2.142 179.784 177.584 0.098 0.000 1.187 219 A CA 1.739 53.788 52.037 0.020 0.000 0.614 219 A CB -0.415 18.580 19.000 -0.008 0.000 0.826 219 A HN 0.676 nan 8.150 nan 0.000 0.442 220 K N -0.813 119.638 120.400 0.084 0.000 2.103 220 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 220 K C 1.733 178.533 176.600 0.334 0.000 1.052 220 K CA 1.496 57.894 56.287 0.184 0.000 0.945 220 K CB -0.676 31.907 32.500 0.138 0.000 0.722 220 K HN 0.699 nan 8.250 nan 0.000 0.443 221 H N 0.437 119.587 119.070 0.133 0.000 2.357 221 H HA -0.023 4.533 4.556 -0.001 0.000 0.301 221 H C 2.394 177.831 175.328 0.181 0.000 1.082 221 H CA 0.646 56.780 56.048 0.143 0.000 1.342 221 H CB 0.044 29.878 29.762 0.121 0.000 1.389 221 H HN 0.513 nan 8.280 nan 0.000 0.511 222 G N 0.576 109.570 108.800 0.323 0.000 2.422 222 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 222 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 222 G C 1.536 176.582 174.900 0.244 0.000 1.146 222 G CA 0.572 45.866 45.100 0.322 0.000 0.769 222 G HN 0.367 nan 8.290 nan 0.000 0.547 223 F N 1.624 121.634 119.950 0.101 0.000 2.113 223 F HA 0.048 4.574 4.527 -0.000 0.000 0.297 223 F C 2.675 178.494 175.800 0.032 0.000 1.103 223 F CA 1.735 59.761 58.000 0.044 0.000 1.248 223 F CB 0.007 39.020 39.000 0.021 0.000 0.999 223 F HN 0.010 nan 8.300 nan 0.000 0.475 224 K N -0.191 120.237 120.400 0.046 0.000 2.097 224 K HA -0.191 4.129 4.320 -0.001 0.000 0.205 224 K C 2.186 178.677 176.600 -0.181 0.000 1.050 224 K CA 1.373 57.624 56.287 -0.060 0.000 0.938 224 K CB -0.278 32.274 32.500 0.087 0.000 0.718 224 K HN 0.146 nan 8.250 nan 0.000 0.442 225 R N 1.557 121.980 120.500 -0.129 0.000 2.090 225 R HA -0.095 4.245 4.340 -0.001 0.000 0.228 225 R C 2.457 178.548 176.300 -0.348 0.000 1.110 225 R CA 1.514 57.468 56.100 -0.242 0.000 0.973 225 R CB -0.784 29.337 30.300 -0.300 0.000 0.869 225 R HN 0.452 nan 8.270 nan 0.000 0.440 226 C N 0.361 119.479 119.300 -0.303 0.000 2.419 226 C HA 0.092 4.552 4.460 -0.001 0.000 0.281 226 C C 2.124 176.916 174.990 -0.329 0.000 1.336 226 C CA 0.269 59.105 59.018 -0.303 0.000 1.770 226 C CB -0.870 26.738 27.740 -0.220 0.000 1.929 226 C HN 0.428 nan 8.230 nan 0.000 0.509 227 R N 1.357 121.619 120.500 -0.397 0.000 2.159 227 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 227 R C 1.968 178.150 176.300 -0.198 0.000 1.131 227 R CA 1.897 57.811 56.100 -0.310 0.000 0.982 227 R CB -0.398 29.701 30.300 -0.336 0.000 0.868 227 R HN 0.745 nan 8.270 nan 0.000 0.453 228 E N -0.171 119.906 120.200 -0.205 0.000 2.447 228 E HA 0.035 4.384 4.350 -0.001 0.000 0.195 228 E C -0.283 176.236 176.600 -0.135 0.000 1.028 228 E CA 0.119 56.426 56.400 -0.155 0.000 0.876 228 E CB 0.346 29.949 29.700 -0.163 0.000 0.885 228 E HN -0.016 nan 8.360 nan 0.000 0.500 229 L N 1.040 122.167 121.223 -0.159 0.000 2.334 229 L HA 0.209 4.549 4.340 -0.001 0.000 0.273 229 L C 0.681 177.515 176.870 -0.060 0.000 1.013 229 L CA -0.662 54.106 54.840 -0.120 0.000 0.816 229 L CB 1.548 43.501 42.059 -0.176 0.000 1.278 229 L HN -0.045 nan 8.230 nan 0.000 0.431 230 T N -2.319 112.239 114.554 0.007 0.000 2.701 230 T HA 0.007 4.356 4.350 -0.001 0.000 0.303 230 T C 1.070 175.845 174.700 0.126 0.000 1.030 230 T CA 0.099 62.261 62.100 0.103 0.000 1.010 230 T CB 0.321 69.255 68.868 0.110 0.000 1.007 230 T HN 0.461 nan 8.240 nan 0.000 0.532 231 W N 0.842 122.140 121.300 -0.004 0.000 2.355 231 W HA 0.074 4.734 4.660 -0.000 0.000 0.309 231 W C 2.556 179.091 176.519 0.027 0.000 1.206 231 W CA 1.261 58.611 57.345 0.010 0.000 1.284 231 W CB -0.761 28.705 29.460 0.009 0.000 1.145 231 W HN 0.825 nan 8.180 nan 0.000 0.502 232 E N -0.143 120.207 120.200 0.250 0.000 2.077 232 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 232 E C 1.963 178.635 176.600 0.121 0.000 0.989 232 E CA 1.685 58.182 56.400 0.162 0.000 0.800 232 E CB -0.660 29.113 29.700 0.122 0.000 0.746 232 E HN 0.389 nan 8.360 nan 0.000 0.452 233 Q N 0.116 119.974 119.800 0.095 0.000 2.124 233 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 233 Q C 1.746 177.806 176.000 0.099 0.000 0.977 233 Q CA 0.950 56.798 55.803 0.075 0.000 0.850 233 Q CB -0.063 28.693 28.738 0.030 0.000 0.901 233 Q HN 0.238 nan 8.270 nan 0.000 0.429 234 N N 0.646 119.385 118.700 0.065 0.000 2.309 234 N HA -0.155 4.585 4.740 -0.001 0.000 0.182 234 N C 1.469 177.023 175.510 0.073 0.000 1.018 234 N CA 0.776 53.865 53.050 0.065 0.000 0.876 234 N CB 0.018 38.452 38.487 -0.089 0.000 0.972 234 N HN 0.358 nan 8.380 nan 0.000 0.434 235 E N 0.765 121.024 120.200 0.097 0.000 2.051 235 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 235 E C 1.255 177.985 176.600 0.217 0.000 0.991 235 E CA 1.099 57.589 56.400 0.151 0.000 0.799 235 E CB 0.044 29.861 29.700 0.195 0.000 0.748 235 E HN 0.159 nan 8.360 nan 0.000 0.449 236 D N -0.474 120.030 120.400 0.174 0.000 2.084 236 D HA -0.207 4.433 4.640 -0.001 0.000 0.194 236 D C 1.901 178.289 176.300 0.147 0.000 0.990 236 D CA 1.251 55.346 54.000 0.157 0.000 0.826 236 D CB -0.415 40.462 40.800 0.128 0.000 0.971 236 D HN 0.317 nan 8.370 nan 0.000 0.453 237 Y N 0.657 120.982 120.300 0.040 0.000 2.184 237 Y HA -0.014 4.535 4.550 -0.001 0.000 0.290 237 Y C 2.206 178.111 175.900 0.008 0.000 1.129 237 Y CA 1.336 59.447 58.100 0.019 0.000 1.144 237 Y CB -0.291 38.163 38.460 -0.010 0.000 0.995 237 Y HN -0.048 nan 8.280 nan 0.000 0.513 238 L N -1.046 120.085 121.223 -0.154 0.000 2.141 238 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 238 L C 2.004 178.729 176.870 -0.243 0.000 1.094 238 L CA 1.317 55.991 54.840 -0.276 0.000 0.763 238 L CB -0.689 41.253 42.059 -0.194 0.000 0.908 238 L HN 0.277 nan 8.230 nan 0.000 0.437 239 Y N -0.450 119.782 120.300 -0.113 0.000 2.314 239 Y HA -0.147 4.402 4.550 -0.001 0.000 0.293 239 Y C 2.626 178.462 175.900 -0.106 0.000 1.129 239 Y CA 0.586 58.637 58.100 -0.081 0.000 1.201 239 Y CB -0.090 38.347 38.460 -0.038 0.000 0.999 239 Y HN 0.137 nan 8.280 nan 0.000 0.541 240 A N 0.093 122.920 122.820 0.012 0.000 1.930 240 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 240 A C 2.123 179.629 177.584 -0.129 0.000 1.175 240 A CA 1.370 53.373 52.037 -0.056 0.000 0.627 240 A CB -0.277 18.685 19.000 -0.063 0.000 0.815 240 A HN 0.131 nan 8.150 nan 0.000 0.443 241 K N -0.240 119.996 120.400 -0.273 0.000 2.097 241 K HA -0.021 4.299 4.320 -0.001 0.000 0.205 241 K C 1.914 178.441 176.600 -0.122 0.000 1.050 241 K CA 0.727 56.864 56.287 -0.249 0.000 0.938 241 K CB -0.716 31.558 32.500 -0.378 0.000 0.718 241 K HN 0.479 nan 8.250 nan 0.000 0.442 242 L N 1.628 122.797 121.223 -0.090 0.000 2.056 242 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 242 L C 1.105 177.972 176.870 -0.005 0.000 1.078 242 L CA 2.081 56.901 54.840 -0.033 0.000 0.749 242 L CB -0.626 41.439 42.059 0.010 0.000 0.901 242 L HN 0.082 nan 8.230 nan 0.000 0.433 243 D N -0.667 119.738 120.400 0.009 0.000 2.162 243 D HA -0.185 4.455 4.640 -0.001 0.000 0.203 243 D C 2.093 178.389 176.300 -0.007 0.000 0.967 243 D CA 0.897 54.903 54.000 0.009 0.000 0.840 243 D CB 0.016 40.824 40.800 0.014 0.000 0.972 243 D HN 0.458 nan 8.370 nan 0.000 0.482 244 Q N 0.576 120.364 119.800 -0.020 0.000 2.096 244 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 244 Q C 2.086 178.073 176.000 -0.022 0.000 0.982 244 Q CA 1.661 57.452 55.803 -0.021 0.000 0.850 244 Q CB -0.089 28.632 28.738 -0.029 0.000 0.901 244 Q HN 0.062 nan 8.270 nan 0.000 0.422 245 S N -0.531 115.151 115.700 -0.029 0.000 2.353 245 S HA -0.241 4.228 4.470 -0.001 0.000 0.222 245 S C 2.287 176.876 174.600 -0.019 0.000 1.035 245 S CA 1.983 60.165 58.200 -0.029 0.000 1.025 245 S CB -0.441 62.739 63.200 -0.035 0.000 0.902 245 S HN 0.630 nan 8.310 nan 0.000 0.440 246 R N 0.430 120.923 120.500 -0.012 0.000 2.249 246 R HA 0.090 4.430 4.340 -0.001 0.000 0.230 246 R C 2.117 178.413 176.300 -0.007 0.000 1.121 246 R CA 1.620 57.716 56.100 -0.007 0.000 0.997 246 R CB -1.398 28.903 30.300 0.001 0.000 0.867 246 R HN 0.593 nan 8.270 nan 0.000 0.465 247 L N -0.883 120.335 121.223 -0.008 0.000 2.200 247 L HA 0.261 4.600 4.340 -0.001 0.000 0.200 247 L C 2.183 179.049 176.870 -0.008 0.000 1.072 247 L CA 1.085 55.921 54.840 -0.007 0.000 0.787 247 L CB 0.123 42.179 42.059 -0.005 0.000 0.957 247 L HN 0.280 nan 8.230 nan 0.000 0.459 248 L N 0.042 121.258 121.223 -0.011 0.000 2.418 248 L HA 0.014 4.354 4.340 -0.001 0.000 0.218 248 L C 1.450 178.312 176.870 -0.014 0.000 1.125 248 L CA 0.900 55.733 54.840 -0.012 0.000 0.835 248 L CB -0.588 41.462 42.059 -0.015 0.000 0.953 248 L HN 0.610 nan 8.230 nan 0.000 0.454 249 D N -0.639 119.752 120.400 -0.015 0.000 4.107 249 D HA -0.254 4.386 4.640 -0.001 0.000 0.191 249 D C 0.264 176.555 176.300 -0.014 0.000 0.972 249 D CA 1.730 55.723 54.000 -0.012 0.000 2.275 249 D CB -0.862 39.933 40.800 -0.008 0.000 1.156 249 D HN 0.363 nan 8.370 nan 0.000 0.442 250 T N 0.000 114.546 114.554 -0.014 0.000 3.816 250 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658