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 2vsu_1_F DATA FIRST_RESID 4 DATA SEQUENCE YEGRWKTVKV EIEDGIAFVI LNRPERRNAM SPTLNREMID VLETLEQDPA DATA SEQUENCE AGVLVLTGAG EAWTAGMDLK EYFREVDAGP EILQEKIRRE ASQWQWKLLR DATA SEQUENCE MYAKPTIAMV NGWCFGGGFA PLVACDLAIC ADEATFGLSE INWGIPPGNL DATA SEQUENCE VSKAMADTVG HRQSLYYIMT GKTFGGQKAA EMGLVNESVP LAQLREVTIE DATA SEQUENCE LARNLLEKNP VVLRAAKHGF KRCRELTWEQ NEDYLYAKLD QSRLLD 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 0.000 175.863 175.900 -0.061 0.000 1.272 4 Y CA 0.000 58.067 58.100 -0.054 0.000 1.940 4 Y CB 0.000 38.552 38.460 0.153 0.000 1.050 5 E N 1.850 122.089 120.200 0.065 0.000 2.694 5 E HA 0.314 4.643 4.350 -0.035 0.000 0.250 5 E C 1.464 178.051 176.600 -0.022 0.000 0.963 5 E CA 1.792 58.211 56.400 0.032 0.000 0.949 5 E CB 0.067 29.770 29.700 0.005 0.000 0.911 5 E HN 0.555 nan 8.360 nan 0.000 0.500 6 G N 4.255 113.053 108.800 -0.003 0.000 2.168 6 G HA2 -0.418 3.521 3.960 -0.035 0.000 0.257 6 G HA3 -0.418 3.521 3.960 -0.035 0.000 0.257 6 G C 0.959 175.790 174.900 -0.115 0.000 0.997 6 G CA 0.701 45.779 45.100 -0.037 0.000 0.708 6 G HN 0.655 nan 8.290 nan 0.000 0.520 7 R N -1.276 119.097 120.500 -0.212 0.000 2.075 7 R HA 0.100 4.419 4.340 -0.035 0.000 0.226 7 R C 0.671 176.627 176.300 -0.574 0.000 1.114 7 R CA 0.946 56.717 56.100 -0.548 0.000 0.972 7 R CB 0.044 29.705 30.300 -1.065 0.000 0.869 7 R HN 0.440 nan 8.270 nan 0.000 0.437 8 W N 0.290 121.588 121.300 -0.004 0.000 2.706 8 W HA 0.297 4.936 4.660 -0.034 0.000 0.346 8 W C 0.617 177.110 176.519 -0.043 0.000 1.071 8 W CA -0.850 56.472 57.345 -0.038 0.000 1.206 8 W CB 1.367 30.783 29.460 -0.074 0.000 1.413 8 W HN -0.047 nan 8.180 nan 0.000 0.542 9 K N 0.093 120.599 120.400 0.177 0.000 2.116 9 K HA -0.084 4.215 4.320 -0.035 0.000 0.203 9 K C 1.656 178.288 176.600 0.053 0.000 1.052 9 K CA 1.805 58.139 56.287 0.079 0.000 0.952 9 K CB 0.116 32.645 32.500 0.048 0.000 0.729 9 K HN 0.475 nan 8.250 nan 0.000 0.446 10 T N -3.119 111.457 114.554 0.036 0.000 3.043 10 T HA 0.268 4.598 4.350 -0.035 0.000 0.272 10 T C 0.118 174.764 174.700 -0.089 0.000 0.990 10 T CA -0.528 61.550 62.100 -0.037 0.000 0.897 10 T CB 0.446 69.269 68.868 -0.075 0.000 1.111 10 T HN -0.202 nan 8.240 nan 0.000 0.529 11 V N 1.021 120.898 119.914 -0.061 0.000 2.925 11 V HA 0.567 4.666 4.120 -0.035 0.000 0.311 11 V C -0.972 175.137 176.094 0.025 0.000 1.104 11 V CA -1.120 61.094 62.300 -0.143 0.000 0.954 11 V CB 2.536 34.120 31.823 -0.399 0.000 1.022 11 V HN 0.211 nan 8.190 nan 0.000 0.427 12 K N 1.904 122.309 120.400 0.009 0.000 2.259 12 K HA 0.820 5.120 4.320 -0.035 0.000 0.249 12 K C -1.600 175.051 176.600 0.086 0.000 0.942 12 K CA -0.804 55.555 56.287 0.120 0.000 0.816 12 K CB 2.682 35.233 32.500 0.084 0.000 1.155 12 K HN 0.393 nan 8.250 nan 0.000 0.428 13 V N 2.329 122.363 119.914 0.200 0.000 2.409 13 V HA 0.275 4.374 4.120 -0.035 0.000 0.291 13 V C -0.785 175.441 176.094 0.219 0.000 1.020 13 V CA -0.726 61.653 62.300 0.132 0.000 0.848 13 V CB 1.484 33.305 31.823 -0.003 0.000 0.990 13 V HN 0.748 nan 8.190 nan 0.000 0.430 14 E N 4.927 125.248 120.200 0.201 0.000 2.220 14 E HA 0.541 4.870 4.350 -0.035 0.000 0.256 14 E C -1.133 175.621 176.600 0.257 0.000 0.881 14 E CA -0.364 56.160 56.400 0.207 0.000 0.766 14 E CB 2.227 32.004 29.700 0.128 0.000 1.187 14 E HN 0.578 nan 8.360 nan 0.000 0.419 15 I N 3.613 124.325 120.570 0.237 0.000 2.336 15 I HA 0.201 4.350 4.170 -0.035 0.000 0.292 15 I C -0.024 176.206 176.117 0.188 0.000 0.991 15 I CA -0.411 61.021 61.300 0.220 0.000 1.227 15 I CB 1.076 39.201 38.000 0.209 0.000 1.366 15 I HN 0.501 nan 8.210 nan 0.000 0.466 16 E N 5.718 126.042 120.200 0.206 0.000 2.265 16 E HA 0.268 4.597 4.350 -0.035 0.000 0.262 16 E C -1.195 175.483 176.600 0.130 0.000 0.889 16 E CA -0.731 55.765 56.400 0.160 0.000 0.789 16 E CB 1.437 31.240 29.700 0.171 0.000 1.221 16 E HN 0.538 nan 8.360 nan 0.000 0.414 17 D N 2.842 123.297 120.400 0.092 0.000 2.800 17 D HA -0.202 4.417 4.640 -0.035 0.000 0.232 17 D C 0.928 177.265 176.300 0.062 0.000 1.137 17 D CA 1.864 55.906 54.000 0.070 0.000 0.718 17 D CB -1.343 39.499 40.800 0.070 0.000 1.084 17 D HN 1.143 nan 8.370 nan 0.000 0.432 18 G N -0.823 108.015 108.800 0.064 0.000 2.199 18 G HA2 -0.327 3.613 3.960 -0.035 0.000 0.254 18 G HA3 -0.327 3.613 3.960 -0.035 0.000 0.254 18 G C 0.372 175.292 174.900 0.032 0.000 0.982 18 G CA 0.217 45.346 45.100 0.048 0.000 0.632 18 G HN 0.527 nan 8.290 nan 0.000 0.529 19 I N 1.828 122.418 120.570 0.033 0.000 2.306 19 I HA 0.563 4.712 4.170 -0.035 0.000 0.288 19 I C 0.795 176.896 176.117 -0.027 0.000 1.036 19 I CA -0.362 60.906 61.300 -0.053 0.000 1.221 19 I CB 1.617 39.554 38.000 -0.105 0.000 1.385 19 I HN 0.233 nan 8.210 nan 0.000 0.472 20 A N 7.502 130.289 122.820 -0.055 0.000 2.539 20 A HA 0.433 4.733 4.320 -0.035 0.000 0.306 20 A C -0.429 177.103 177.584 -0.086 0.000 1.392 20 A CA -0.210 51.828 52.037 0.001 0.000 1.060 20 A CB -0.539 18.465 19.000 0.006 0.000 1.134 20 A HN 0.565 nan 8.150 nan 0.000 0.542 21 F N 2.360 122.323 119.950 0.022 0.000 2.471 21 F HA 0.275 4.781 4.527 -0.035 0.000 0.365 21 F C 0.425 176.208 175.800 -0.028 0.000 1.095 21 F CA 0.472 58.477 58.000 0.009 0.000 1.174 21 F CB 1.150 40.163 39.000 0.022 0.000 1.105 21 F HN 0.263 nan 8.300 nan 0.000 0.535 22 V N 6.648 126.605 119.914 0.070 0.000 2.328 22 V HA 0.332 4.431 4.120 -0.035 0.000 0.278 22 V C 0.026 176.097 176.094 -0.038 0.000 1.021 22 V CA -0.620 61.645 62.300 -0.058 0.000 0.838 22 V CB 1.068 32.786 31.823 -0.175 0.000 0.999 22 V HN 0.459 nan 8.190 nan 0.000 0.447 23 I N 6.004 126.542 120.570 -0.053 0.000 2.390 23 I HA 0.355 4.504 4.170 -0.035 0.000 0.283 23 I C -0.053 175.984 176.117 -0.134 0.000 1.016 23 I CA -0.459 60.811 61.300 -0.049 0.000 1.151 23 I CB 1.311 39.314 38.000 0.004 0.000 1.293 23 I HN 0.379 nan 8.210 nan 0.000 0.458 24 L N 6.119 127.219 121.223 -0.205 0.000 2.584 24 L HA 0.042 4.362 4.340 -0.035 0.000 0.272 24 L C 0.866 177.649 176.870 -0.145 0.000 1.195 24 L CA 0.518 55.215 54.840 -0.238 0.000 0.920 24 L CB -0.225 41.646 42.059 -0.313 0.000 1.173 24 L HN 0.730 nan 8.230 nan 0.000 0.489 25 N N 3.931 122.559 118.700 -0.120 0.000 2.696 25 N HA 0.212 4.931 4.740 -0.035 0.000 0.308 25 N C -0.356 175.126 175.510 -0.047 0.000 1.915 25 N CA -0.392 52.621 53.050 -0.062 0.000 0.906 25 N CB 0.388 38.856 38.487 -0.033 0.000 1.284 25 N HN 0.619 nan 8.380 nan 0.000 0.488 26 R N 1.038 121.507 120.500 -0.052 0.000 3.026 26 R HA 0.240 4.559 4.340 -0.035 0.000 0.317 26 R C -1.792 174.499 176.300 -0.014 0.000 1.278 26 R CA -1.290 54.790 56.100 -0.033 0.000 1.407 26 R CB 0.996 31.270 30.300 -0.043 0.000 1.368 26 R HN 0.312 nan 8.270 nan 0.000 0.612 27 P HA -0.161 nan 4.420 nan 0.000 0.220 27 P C 0.556 177.871 177.300 0.026 0.000 1.148 27 P CA 1.116 64.228 63.100 0.019 0.000 0.803 27 P CB 0.443 32.157 31.700 0.022 0.000 0.782 28 E N -0.344 119.864 120.200 0.013 0.000 2.338 28 E HA -0.077 4.252 4.350 -0.035 0.000 0.197 28 E C 1.223 177.826 176.600 0.006 0.000 1.007 28 E CA 0.684 57.092 56.400 0.013 0.000 0.849 28 E CB -0.108 29.596 29.700 0.008 0.000 0.774 28 E HN 0.219 nan 8.360 nan 0.000 0.506 29 R N 0.571 121.071 120.500 -0.000 0.000 2.652 29 R HA 0.164 4.484 4.340 -0.035 0.000 0.372 29 R C -0.149 176.146 176.300 -0.008 0.000 1.104 29 R CA -0.440 55.654 56.100 -0.011 0.000 1.072 29 R CB 0.191 30.480 30.300 -0.018 0.000 1.367 29 R HN -0.058 nan 8.270 nan 0.000 0.577 30 R N 1.510 122.020 120.500 0.017 0.000 3.405 30 R HA -0.199 4.120 4.340 -0.035 0.000 0.258 30 R C -0.333 175.992 176.300 0.041 0.000 1.030 30 R CA 0.487 56.620 56.100 0.055 0.000 0.691 30 R CB -2.363 27.962 30.300 0.042 0.000 1.093 30 R HN 0.413 nan 8.270 nan 0.000 0.448 31 N N -2.876 115.824 118.700 -0.001 0.000 2.710 31 N HA -0.231 4.488 4.740 -0.035 0.000 0.249 31 N C 0.239 175.716 175.510 -0.055 0.000 1.059 31 N CA 1.355 54.375 53.050 -0.050 0.000 0.720 31 N CB -1.098 37.337 38.487 -0.086 0.000 0.983 31 N HN 0.689 nan 8.380 nan 0.000 0.544 32 A N 0.065 122.862 122.820 -0.039 0.000 2.498 32 A HA 0.309 4.608 4.320 -0.035 0.000 0.239 32 A C 0.976 178.517 177.584 -0.071 0.000 1.068 32 A CA 0.148 52.156 52.037 -0.049 0.000 0.766 32 A CB 0.220 19.190 19.000 -0.050 0.000 1.003 32 A HN 0.321 nan 8.150 nan 0.000 0.497 33 M N 3.606 123.152 119.600 -0.090 0.000 2.151 33 M HA 0.197 4.656 4.480 -0.035 0.000 0.349 33 M C 0.532 176.764 176.300 -0.113 0.000 1.284 33 M CA -0.030 55.215 55.300 -0.092 0.000 1.173 33 M CB 0.340 32.910 32.600 -0.051 0.000 1.469 33 M HN 0.808 nan 8.290 nan 0.000 0.439 34 S N 2.617 118.290 115.700 -0.046 0.000 2.693 34 S HA 0.495 4.944 4.470 -0.035 0.000 0.276 34 S C -2.136 172.503 174.600 0.065 0.000 1.192 34 S CA -1.332 56.880 58.200 0.020 0.000 0.994 34 S CB 0.939 64.139 63.200 0.000 0.000 1.012 34 S HN 0.328 nan 8.310 nan 0.000 0.550 35 P HA -0.073 nan 4.420 nan 0.000 0.216 35 P C 1.353 178.671 177.300 0.031 0.000 1.150 35 P CA 1.478 64.635 63.100 0.095 0.000 0.843 35 P CB -0.317 31.416 31.700 0.055 0.000 0.787 36 T N -0.075 114.483 114.554 0.005 0.000 2.674 36 T HA -0.168 4.161 4.350 -0.035 0.000 0.265 36 T C 1.737 176.400 174.700 -0.063 0.000 1.039 36 T CA 1.118 63.208 62.100 -0.016 0.000 1.150 36 T CB -1.043 67.818 68.868 -0.011 0.000 0.864 36 T HN 0.093 nan 8.240 nan 0.000 0.427 37 L N 1.216 122.383 121.223 -0.094 0.000 2.046 37 L HA -0.140 4.180 4.340 -0.035 0.000 0.208 37 L C 2.274 178.958 176.870 -0.309 0.000 1.077 37 L CA 1.445 56.161 54.840 -0.206 0.000 0.747 37 L CB -0.407 41.533 42.059 -0.198 0.000 0.896 37 L HN 0.144 nan 8.230 nan 0.000 0.432 38 N N 0.585 119.206 118.700 -0.132 0.000 2.069 38 N HA -0.232 4.487 4.740 -0.035 0.000 0.191 38 N C 2.142 177.584 175.510 -0.114 0.000 1.031 38 N CA 2.141 55.166 53.050 -0.041 0.000 0.852 38 N CB -0.557 38.074 38.487 0.240 0.000 1.018 38 N HN 0.465 nan 8.380 nan 0.000 0.423 39 R N 1.663 122.125 120.500 -0.064 0.000 2.092 39 R HA -0.011 4.308 4.340 -0.035 0.000 0.231 39 R C 2.045 178.278 176.300 -0.112 0.000 1.119 39 R CA 1.515 57.588 56.100 -0.045 0.000 0.970 39 R CB -1.225 29.074 30.300 -0.002 0.000 0.864 39 R HN 0.493 nan 8.270 nan 0.000 0.440 40 E N -0.062 120.028 120.200 -0.183 0.000 2.106 40 E HA -0.072 4.257 4.350 -0.035 0.000 0.192 40 E C 2.139 178.403 176.600 -0.560 0.000 0.984 40 E CA 1.086 57.325 56.400 -0.268 0.000 0.806 40 E CB -0.056 29.508 29.700 -0.226 0.000 0.750 40 E HN 0.312 nan 8.360 nan 0.000 0.458 41 M N 0.450 119.642 119.600 -0.679 0.000 2.213 41 M HA -0.102 4.357 4.480 -0.035 0.000 0.263 41 M C 2.222 178.232 176.300 -0.483 0.000 1.062 41 M CA 1.178 55.944 55.300 -0.891 0.000 1.105 41 M CB -0.566 30.942 32.600 -1.821 0.000 1.385 41 M HN 0.152 nan 8.290 nan 0.000 0.417 42 I N -0.177 120.241 120.570 -0.255 0.000 2.226 42 I HA -0.301 3.848 4.170 -0.035 0.000 0.245 42 I C 2.109 178.182 176.117 -0.072 0.000 1.100 42 I CA 1.509 62.773 61.300 -0.061 0.000 1.374 42 I CB -0.531 37.473 38.000 0.006 0.000 1.057 42 I HN 0.239 nan 8.210 nan 0.000 0.413 43 D N 0.633 120.976 120.400 -0.095 0.000 2.117 43 D HA -0.131 4.488 4.640 -0.035 0.000 0.198 43 D C 2.194 178.461 176.300 -0.056 0.000 0.982 43 D CA 0.995 55.008 54.000 0.022 0.000 0.828 43 D CB 0.108 41.021 40.800 0.188 0.000 0.967 43 D HN 0.034 nan 8.370 nan 0.000 0.464 44 V N 0.670 120.323 119.914 -0.435 0.000 2.231 44 V HA -0.272 3.828 4.120 -0.035 0.000 0.248 44 V C 2.711 178.644 176.094 -0.268 0.000 1.054 44 V CA 1.570 63.486 62.300 -0.640 0.000 1.015 44 V CB -0.605 30.605 31.823 -1.022 0.000 0.638 44 V HN 0.330 nan 8.190 nan 0.000 0.444 45 L N -0.526 120.580 121.223 -0.195 0.000 2.012 45 L HA -0.225 4.094 4.340 -0.035 0.000 0.210 45 L C 2.607 179.581 176.870 0.173 0.000 1.073 45 L CA 1.882 56.711 54.840 -0.019 0.000 0.748 45 L CB -0.734 41.317 42.059 -0.013 0.000 0.891 45 L HN 0.416 nan 8.230 nan 0.000 0.431 46 E N -0.477 119.786 120.200 0.105 0.000 2.077 46 E HA -0.185 4.144 4.350 -0.035 0.000 0.193 46 E C 2.102 178.773 176.600 0.117 0.000 0.989 46 E CA 1.843 58.312 56.400 0.114 0.000 0.800 46 E CB -0.120 29.631 29.700 0.085 0.000 0.746 46 E HN 0.480 nan 8.360 nan 0.000 0.452 47 T N 1.609 116.237 114.554 0.123 0.000 2.701 47 T HA -0.097 4.232 4.350 -0.035 0.000 0.263 47 T C 1.939 176.725 174.700 0.144 0.000 1.040 47 T CA 0.829 63.027 62.100 0.164 0.000 1.147 47 T CB -0.200 68.823 68.868 0.260 0.000 0.865 47 T HN 0.091 nan 8.240 nan 0.000 0.426 48 L N 0.891 122.170 121.223 0.094 0.000 2.362 48 L HA -0.008 4.311 4.340 -0.035 0.000 0.219 48 L C 2.714 179.674 176.870 0.150 0.000 1.134 48 L CA 0.987 55.892 54.840 0.108 0.000 0.807 48 L CB -0.531 41.560 42.059 0.054 0.000 0.927 48 L HN 0.373 nan 8.230 nan 0.000 0.447 49 E N 0.173 120.463 120.200 0.149 0.000 2.106 49 E HA -0.209 4.120 4.350 -0.035 0.000 0.192 49 E C 1.671 178.274 176.600 0.004 0.000 0.984 49 E CA 0.930 57.335 56.400 0.007 0.000 0.806 49 E CB 0.273 29.952 29.700 -0.036 0.000 0.750 49 E HN 0.447 nan 8.360 nan 0.000 0.458 50 Q N 0.484 120.315 119.800 0.053 0.000 2.319 50 Q HA 0.036 4.355 4.340 -0.035 0.000 0.202 50 Q C -0.373 175.671 176.000 0.073 0.000 0.896 50 Q CA 0.240 56.074 55.803 0.051 0.000 0.942 50 Q CB 0.480 29.254 28.738 0.059 0.000 1.083 50 Q HN 0.112 nan 8.270 nan 0.000 0.510 51 D N 1.835 122.297 120.400 0.102 0.000 2.396 51 D HA 0.110 4.729 4.640 -0.035 0.000 0.225 51 D C -1.611 174.746 176.300 0.095 0.000 1.121 51 D CA -2.126 51.951 54.000 0.128 0.000 0.853 51 D CB 1.540 42.470 40.800 0.218 0.000 1.043 51 D HN -0.091 nan 8.370 nan 0.000 0.500 52 P HA -0.092 nan 4.420 nan 0.000 0.222 52 P C 1.034 178.368 177.300 0.058 0.000 1.147 52 P CA 0.495 63.625 63.100 0.050 0.000 0.790 52 P CB 0.223 31.944 31.700 0.036 0.000 0.780 53 A N 0.257 123.124 122.820 0.078 0.000 2.019 53 A HA 0.116 4.415 4.320 -0.035 0.000 0.219 53 A C 1.558 179.197 177.584 0.091 0.000 1.164 53 A CA 1.108 53.196 52.037 0.085 0.000 0.644 53 A CB -1.043 18.019 19.000 0.104 0.000 0.805 53 A HN 0.305 nan 8.150 nan 0.000 0.449 54 A N -0.569 122.310 122.820 0.099 0.000 2.252 54 A HA 0.553 4.853 4.320 -0.035 0.000 0.309 54 A C 1.053 178.675 177.584 0.063 0.000 1.285 54 A CA 0.096 52.185 52.037 0.087 0.000 0.900 54 A CB 0.510 19.572 19.000 0.102 0.000 1.157 54 A HN 0.563 nan 8.150 nan 0.000 0.536 55 G N 1.286 110.112 108.800 0.044 0.000 2.743 55 G HA2 0.420 4.359 3.960 -0.035 0.000 0.206 55 G HA3 0.420 4.359 3.960 -0.035 0.000 0.206 55 G C 0.016 174.933 174.900 0.029 0.000 1.115 55 G CA 0.432 45.550 45.100 0.030 0.000 0.782 55 G HN 0.736 nan 8.290 nan 0.000 0.524 56 V N 0.829 120.752 119.914 0.016 0.000 2.888 56 V HA 0.491 4.590 4.120 -0.035 0.000 0.309 56 V C -1.326 174.747 176.094 -0.034 0.000 1.114 56 V CA -0.820 61.480 62.300 0.001 0.000 0.940 56 V CB 2.273 34.072 31.823 -0.040 0.000 1.021 56 V HN 0.024 nan 8.190 nan 0.000 0.426 57 L N 3.876 125.088 121.223 -0.019 0.000 2.295 57 L HA 0.640 4.960 4.340 -0.035 0.000 0.285 57 L C -0.233 176.556 176.870 -0.136 0.000 1.035 57 L CA -0.146 54.645 54.840 -0.081 0.000 0.806 57 L CB 1.845 43.860 42.059 -0.074 0.000 1.214 57 L HN 0.451 nan 8.230 nan 0.000 0.426 58 V N 4.747 124.520 119.914 -0.236 0.000 2.334 58 V HA 0.344 4.443 4.120 -0.035 0.000 0.281 58 V C -0.417 175.655 176.094 -0.035 0.000 1.016 58 V CA -0.669 61.499 62.300 -0.220 0.000 0.832 58 V CB 1.614 33.091 31.823 -0.577 0.000 0.999 58 V HN 0.447 nan 8.190 nan 0.000 0.439 59 L N 5.890 127.165 121.223 0.088 0.000 2.260 59 L HA 0.739 5.058 4.340 -0.035 0.000 0.289 59 L C 0.055 177.154 176.870 0.382 0.000 1.057 59 L CA 1.179 56.125 54.840 0.176 0.000 0.811 59 L CB 1.056 43.259 42.059 0.240 0.000 1.184 59 L HN 0.785 nan 8.230 nan 0.000 0.429 60 T N 2.690 117.381 114.554 0.227 0.000 2.778 60 T HA 0.855 5.185 4.350 -0.035 0.000 0.293 60 T C -0.764 173.949 174.700 0.022 0.000 1.144 60 T CA -0.177 62.114 62.100 0.318 0.000 1.010 60 T CB 1.492 70.559 68.868 0.332 0.000 1.325 60 T HN 0.779 nan 8.240 nan 0.000 0.515 61 G N 0.492 109.339 108.800 0.078 0.000 2.542 61 G HA2 0.680 4.619 3.960 -0.035 0.000 0.311 61 G HA3 0.680 4.619 3.960 -0.035 0.000 0.311 61 G C -0.553 174.355 174.900 0.014 0.000 1.298 61 G CA -0.253 44.817 45.100 -0.050 0.000 0.973 61 G HN 0.927 nan 8.290 nan 0.000 0.487 62 A N 0.674 123.486 122.820 -0.013 0.000 2.462 62 A HA 0.748 5.047 4.320 -0.035 0.000 0.243 62 A C 1.350 178.949 177.584 0.025 0.000 1.076 62 A CA 1.238 53.277 52.037 0.003 0.000 0.773 62 A CB -0.155 18.840 19.000 -0.008 0.000 1.010 62 A HN 2.719 nan 8.150 nan 0.000 0.493 63 G N 1.427 110.244 108.800 0.029 0.000 2.525 63 G HA2 -0.236 3.703 3.960 -0.035 0.000 0.248 63 G HA3 -0.236 3.703 3.960 -0.035 0.000 0.248 63 G C 0.554 175.490 174.900 0.060 0.000 1.238 63 G CA 0.480 45.608 45.100 0.046 0.000 0.926 63 G HN 0.779 nan 8.290 nan 0.000 0.574 64 E N 0.569 120.830 120.200 0.102 0.000 2.208 64 E HA 0.286 4.616 4.350 -0.035 0.000 0.193 64 E C 1.557 178.225 176.600 0.113 0.000 0.988 64 E CA 0.718 57.178 56.400 0.100 0.000 0.828 64 E CB 0.011 29.843 29.700 0.221 0.000 0.763 64 E HN 0.839 nan 8.360 nan 0.000 0.478 65 A N 0.074 123.041 122.820 0.244 0.000 2.303 65 A HA 0.205 4.504 4.320 -0.035 0.000 0.317 65 A C -0.136 177.570 177.584 0.202 0.000 1.149 65 A CA -0.551 51.672 52.037 0.310 0.000 0.822 65 A CB 0.539 19.742 19.000 0.340 0.000 1.131 65 A HN 0.299 nan 8.150 nan 0.000 0.493 66 W N 1.959 123.261 121.300 0.004 0.000 2.558 66 W HA 0.194 4.832 4.660 -0.036 0.000 0.317 66 W C 0.796 177.333 176.519 0.029 0.000 1.139 66 W CA 2.052 59.381 57.345 -0.027 0.000 1.408 66 W CB -0.102 29.288 29.460 -0.117 0.000 1.184 66 W HN 0.642 nan 8.180 nan 0.000 0.481 67 T N -0.695 113.935 114.554 0.128 0.000 3.032 67 T HA 0.507 4.836 4.350 -0.035 0.000 0.312 67 T C 0.001 174.842 174.700 0.235 0.000 1.078 67 T CA -0.190 61.934 62.100 0.041 0.000 1.028 67 T CB 1.196 69.963 68.868 -0.168 0.000 1.091 67 T HN 0.228 nan 8.240 nan 0.000 0.457 68 A N 2.829 125.778 122.820 0.215 0.000 2.265 68 A HA 0.614 4.914 4.320 -0.035 0.000 0.213 68 A C 1.440 179.153 177.584 0.216 0.000 1.255 68 A CA 0.841 53.057 52.037 0.298 0.000 0.862 68 A CB -1.454 17.605 19.000 0.099 0.000 0.852 68 A HN 1.999 nan 8.150 nan 0.000 0.484 69 G N -1.287 107.622 108.800 0.181 0.000 2.548 69 G HA2 -0.050 3.889 3.960 -0.035 0.000 0.208 69 G HA3 -0.050 3.889 3.960 -0.035 0.000 0.208 69 G C -0.273 174.617 174.900 -0.017 0.000 1.308 69 G CA -0.356 44.818 45.100 0.123 0.000 0.924 69 G HN 0.228 nan 8.290 nan 0.000 0.540 70 M N 1.086 120.638 119.600 -0.081 0.000 2.245 70 M HA 0.268 4.727 4.480 -0.035 0.000 0.330 70 M C 0.577 176.780 176.300 -0.162 0.000 1.098 70 M CA -0.750 54.373 55.300 -0.295 0.000 1.172 70 M CB 0.388 32.601 32.600 -0.644 0.000 1.467 70 M HN 0.637 nan 8.290 nan 0.000 0.454 71 D N 2.795 123.102 120.400 -0.156 0.000 2.342 71 D HA 0.028 4.648 4.640 -0.035 0.000 0.260 71 D C 1.029 177.343 176.300 0.025 0.000 1.278 71 D CA -0.219 53.752 54.000 -0.049 0.000 0.910 71 D CB 0.595 41.383 40.800 -0.021 0.000 1.079 71 D HN 0.351 nan 8.370 nan 0.000 0.496 72 L N 4.078 125.317 121.223 0.027 0.000 2.081 72 L HA -0.202 4.117 4.340 -0.035 0.000 0.212 72 L C 2.139 179.074 176.870 0.108 0.000 1.080 72 L CA 1.655 56.546 54.840 0.086 0.000 0.754 72 L CB -0.728 41.232 42.059 -0.165 0.000 0.893 72 L HN 0.528 nan 8.230 nan 0.000 0.433 73 K N -0.216 120.213 120.400 0.047 0.000 2.020 73 K HA -0.081 4.219 4.320 -0.035 0.000 0.206 73 K C 1.880 178.505 176.600 0.041 0.000 1.038 73 K CA 0.847 57.160 56.287 0.042 0.000 0.947 73 K CB 0.166 32.678 32.500 0.019 0.000 0.744 73 K HN 0.239 nan 8.250 nan 0.000 0.442 74 E N -1.054 119.164 120.200 0.029 0.000 2.250 74 E HA -0.128 4.201 4.350 -0.035 0.000 0.192 74 E C 1.593 178.197 176.600 0.008 0.000 0.986 74 E CA 0.594 57.005 56.400 0.017 0.000 0.849 74 E CB 0.158 29.866 29.700 0.015 0.000 0.797 74 E HN 0.358 nan 8.360 nan 0.000 0.482 75 Y N -0.568 119.646 120.300 -0.144 0.000 2.343 75 Y HA 0.031 4.559 4.550 -0.036 0.000 0.294 75 Y C 1.395 177.115 175.900 -0.299 0.000 1.122 75 Y CA 1.001 58.935 58.100 -0.277 0.000 1.173 75 Y CB 0.198 38.385 38.460 -0.454 0.000 1.077 75 Y HN -0.116 nan 8.280 nan 0.000 0.542 76 F N -0.710 119.255 119.950 0.026 0.000 2.293 76 F HA 0.130 4.639 4.527 -0.030 0.000 0.272 76 F C 2.631 178.398 175.800 -0.055 0.000 1.053 76 F CA 0.561 58.537 58.000 -0.041 0.000 1.152 76 F CB -0.594 38.423 39.000 0.028 0.000 1.119 76 F HN -0.349 nan 8.300 nan 0.000 0.564 77 R N 1.048 121.666 120.500 0.196 0.000 2.094 77 R HA -0.198 4.121 4.340 -0.035 0.000 0.239 77 R C 1.852 178.181 176.300 0.049 0.000 1.137 77 R CA 2.246 58.406 56.100 0.100 0.000 0.943 77 R CB -0.376 29.971 30.300 0.079 0.000 0.850 77 R HN 0.364 nan 8.270 nan 0.000 0.433 78 E N -0.563 119.653 120.200 0.028 0.000 2.204 78 E HA -0.131 4.199 4.350 -0.035 0.000 0.194 78 E C 1.875 178.465 176.600 -0.017 0.000 0.989 78 E CA 1.224 57.625 56.400 0.003 0.000 0.824 78 E CB 0.218 29.916 29.700 -0.003 0.000 0.756 78 E HN 0.208 nan 8.360 nan 0.000 0.477 79 V N 0.902 120.791 119.914 -0.040 0.000 2.599 79 V HA -0.144 3.955 4.120 -0.035 0.000 0.245 79 V C 1.825 177.894 176.094 -0.042 0.000 1.046 79 V CA 1.474 63.729 62.300 -0.075 0.000 1.065 79 V CB -0.159 31.554 31.823 -0.184 0.000 0.703 79 V HN 0.176 nan 8.190 nan 0.000 0.464 80 D N 0.978 121.374 120.400 -0.006 0.000 2.144 80 D HA -0.140 4.479 4.640 -0.035 0.000 0.199 80 D C 2.046 178.350 176.300 0.006 0.000 0.984 80 D CA 1.523 55.532 54.000 0.015 0.000 0.834 80 D CB -0.007 40.822 40.800 0.047 0.000 0.955 80 D HN 0.382 nan 8.370 nan 0.000 0.465 81 A N -0.263 122.560 122.820 0.005 0.000 2.119 81 A HA 0.332 4.632 4.320 -0.035 0.000 0.216 81 A C 1.519 179.101 177.584 -0.003 0.000 1.152 81 A CA 1.050 53.089 52.037 0.003 0.000 0.708 81 A CB -0.542 18.462 19.000 0.006 0.000 0.805 81 A HN 0.300 nan 8.150 nan 0.000 0.460 82 G N -0.482 108.312 108.800 -0.010 0.000 2.510 82 G HA2 0.478 4.417 3.960 -0.035 0.000 0.280 82 G HA3 0.478 4.417 3.960 -0.035 0.000 0.280 82 G C -2.660 172.232 174.900 -0.012 0.000 1.386 82 G CA -1.302 43.791 45.100 -0.013 0.000 1.047 82 G HN 0.159 nan 8.290 nan 0.000 0.527 83 P HA 0.094 nan 4.420 nan 0.000 0.268 83 P C 0.801 178.094 177.300 -0.012 0.000 1.204 83 P CA -0.234 62.860 63.100 -0.009 0.000 0.768 83 P CB 1.111 32.806 31.700 -0.009 0.000 0.842 84 E N 2.559 122.755 120.200 -0.006 0.000 2.085 84 E HA -0.211 4.118 4.350 -0.035 0.000 0.194 84 E C 1.523 178.119 176.600 -0.006 0.000 0.994 84 E CA 1.436 57.834 56.400 -0.005 0.000 0.801 84 E CB -0.161 29.540 29.700 0.001 0.000 0.743 84 E HN 0.400 nan 8.360 nan 0.000 0.453 85 I N 0.586 121.154 120.570 -0.004 0.000 2.264 85 I HA -0.265 3.885 4.170 -0.035 0.000 0.248 85 I C 2.272 178.384 176.117 -0.008 0.000 1.111 85 I CA 0.725 62.023 61.300 -0.003 0.000 1.382 85 I CB -0.179 37.821 38.000 -0.001 0.000 1.060 85 I HN 0.126 nan 8.210 nan 0.000 0.418 86 L N 0.126 121.341 121.223 -0.014 0.000 2.056 86 L HA -0.214 4.105 4.340 -0.035 0.000 0.207 86 L C 2.504 179.351 176.870 -0.038 0.000 1.078 86 L CA 1.855 56.681 54.840 -0.023 0.000 0.749 86 L CB -1.226 40.817 42.059 -0.026 0.000 0.901 86 L HN 0.429 nan 8.230 nan 0.000 0.433 87 Q N -0.692 119.082 119.800 -0.043 0.000 2.077 87 Q HA -0.249 4.070 4.340 -0.035 0.000 0.206 87 Q C 1.847 177.824 176.000 -0.039 0.000 0.989 87 Q CA 1.986 57.751 55.803 -0.063 0.000 0.853 87 Q CB 0.085 28.797 28.738 -0.043 0.000 0.907 87 Q HN 0.416 nan 8.270 nan 0.000 0.418 88 E N 0.531 120.724 120.200 -0.011 0.000 2.150 88 E HA -0.170 4.159 4.350 -0.035 0.000 0.193 88 E C 1.674 178.280 176.600 0.010 0.000 0.985 88 E CA 1.031 57.436 56.400 0.008 0.000 0.814 88 E CB -0.213 29.495 29.700 0.014 0.000 0.752 88 E HN 0.412 nan 8.360 nan 0.000 0.466 89 K N 0.726 121.126 120.400 0.000 0.000 2.057 89 K HA -0.054 4.245 4.320 -0.035 0.000 0.206 89 K C 2.217 178.823 176.600 0.009 0.000 1.050 89 K CA 0.717 57.007 56.287 0.004 0.000 0.935 89 K CB -0.090 32.410 32.500 -0.001 0.000 0.715 89 K HN 0.023 nan 8.250 nan 0.000 0.439 90 I N 0.903 121.466 120.570 -0.012 0.000 2.179 90 I HA -0.276 3.873 4.170 -0.035 0.000 0.242 90 I C 2.488 178.652 176.117 0.078 0.000 1.088 90 I CA 1.212 62.508 61.300 -0.006 0.000 1.357 90 I CB -0.143 37.780 38.000 -0.129 0.000 1.051 90 I HN 0.162 nan 8.210 nan 0.000 0.409 91 R N 0.168 120.701 120.500 0.054 0.000 2.096 91 R HA -0.232 4.087 4.340 -0.035 0.000 0.240 91 R C 2.462 178.826 176.300 0.106 0.000 1.139 91 R CA 1.731 57.916 56.100 0.143 0.000 0.952 91 R CB -0.515 29.851 30.300 0.109 0.000 0.854 91 R HN 0.332 nan 8.270 nan 0.000 0.436 92 R N 1.447 121.980 120.500 0.055 0.000 2.096 92 R HA -0.178 4.141 4.340 -0.035 0.000 0.235 92 R C 1.562 177.851 176.300 -0.018 0.000 1.127 92 R CA 1.865 57.971 56.100 0.010 0.000 0.968 92 R CB -0.055 30.246 30.300 0.002 0.000 0.861 92 R HN 0.337 nan 8.270 nan 0.000 0.440 93 E N 0.080 120.298 120.200 0.030 0.000 2.106 93 E HA -0.122 4.207 4.350 -0.035 0.000 0.192 93 E C 1.997 178.653 176.600 0.093 0.000 0.984 93 E CA 1.042 57.474 56.400 0.053 0.000 0.806 93 E CB -0.087 29.658 29.700 0.075 0.000 0.750 93 E HN 0.480 nan 8.360 nan 0.000 0.458 94 A N 0.972 123.853 122.820 0.101 0.000 1.865 94 A HA -0.232 4.067 4.320 -0.035 0.000 0.217 94 A C 2.353 179.795 177.584 -0.237 0.000 1.191 94 A CA 1.898 53.942 52.037 0.011 0.000 0.623 94 A CB -0.652 18.369 19.000 0.035 0.000 0.826 94 A HN 0.142 nan 8.150 nan 0.000 0.444 95 S N -0.848 114.742 115.700 -0.184 0.000 2.368 95 S HA -0.202 4.247 4.470 -0.035 0.000 0.225 95 S C 2.140 176.253 174.600 -0.812 0.000 1.030 95 S CA 1.633 59.540 58.200 -0.489 0.000 0.999 95 S CB -0.319 62.672 63.200 -0.349 0.000 0.844 95 S HN 0.663 nan 8.310 nan 0.000 0.459 96 Q N 1.056 120.595 119.800 -0.435 0.000 2.061 96 Q HA -0.136 4.184 4.340 -0.035 0.000 0.204 96 Q C 1.915 177.781 176.000 -0.223 0.000 0.984 96 Q CA 2.045 57.654 55.803 -0.324 0.000 0.846 96 Q CB -0.401 28.267 28.738 -0.116 0.000 0.902 96 Q HN 0.862 nan 8.270 nan 0.000 0.421 97 W N -0.588 120.571 121.300 -0.234 0.000 2.576 97 W HA 0.067 4.705 4.660 -0.035 0.000 0.275 97 W C 1.259 177.682 176.519 -0.160 0.000 1.241 97 W CA 0.510 57.743 57.345 -0.188 0.000 1.328 97 W CB -0.481 28.874 29.460 -0.175 0.000 1.092 97 W HN 0.171 nan 8.180 nan 0.000 0.586 98 Q N 0.031 119.115 119.800 -1.195 0.000 2.170 98 Q HA -0.157 4.162 4.340 -0.035 0.000 0.203 98 Q C 1.864 177.694 176.000 -0.283 0.000 0.976 98 Q CA 2.710 57.837 55.803 -1.128 0.000 0.858 98 Q CB -0.301 27.913 28.738 -0.874 0.000 0.907 98 Q HN 0.668 nan 8.270 nan 0.000 0.433 99 W N -2.607 118.529 121.300 -0.273 0.000 2.948 99 W HA 0.272 4.911 4.660 -0.035 0.000 0.171 99 W C 1.004 177.488 176.519 -0.059 0.000 0.925 99 W CA -0.312 56.956 57.345 -0.128 0.000 1.263 99 W CB -0.217 29.178 29.460 -0.108 0.000 0.657 99 W HN -0.158 nan 8.180 nan 0.000 0.809 100 K N 1.628 121.579 120.400 -0.747 0.000 2.032 100 K HA -0.057 4.242 4.320 -0.035 0.000 0.209 100 K C 2.067 178.581 176.600 -0.143 0.000 1.048 100 K CA 2.148 58.134 56.287 -0.501 0.000 0.927 100 K CB -0.163 31.947 32.500 -0.650 0.000 0.712 100 K HN 0.122 nan 8.250 nan 0.000 0.441 101 L N 0.035 121.201 121.223 -0.095 0.000 2.307 101 L HA -0.046 4.274 4.340 -0.035 0.000 0.211 101 L C 2.144 179.117 176.870 0.171 0.000 1.099 101 L CA 0.077 54.959 54.840 0.071 0.000 0.816 101 L CB -0.021 42.101 42.059 0.105 0.000 0.952 101 L HN 0.121 nan 8.230 nan 0.000 0.455 102 L N -0.153 121.122 121.223 0.087 0.000 2.202 102 L HA -0.001 4.318 4.340 -0.035 0.000 0.205 102 L C 2.598 179.560 176.870 0.155 0.000 1.083 102 L CA 1.322 56.212 54.840 0.083 0.000 0.790 102 L CB -0.471 41.602 42.059 0.023 0.000 0.942 102 L HN 0.073 nan 8.230 nan 0.000 0.452 103 R N -0.770 119.830 120.500 0.166 0.000 2.075 103 R HA -0.082 4.237 4.340 -0.035 0.000 0.232 103 R C 0.780 177.153 176.300 0.123 0.000 1.126 103 R CA 1.295 57.493 56.100 0.162 0.000 0.963 103 R CB -0.025 30.393 30.300 0.197 0.000 0.858 103 R HN 0.237 nan 8.270 nan 0.000 0.435 104 M N 0.833 120.466 119.600 0.056 0.000 2.866 104 M HA 0.097 4.556 4.480 -0.035 0.000 0.319 104 M C -0.921 175.412 176.300 0.054 0.000 1.244 104 M CA -0.674 54.509 55.300 -0.195 0.000 0.974 104 M CB -0.409 31.959 32.600 -0.387 0.000 1.291 104 M HN 0.059 nan 8.290 nan 0.000 0.513 105 Y N 0.549 120.923 120.300 0.123 0.000 2.702 105 Y HA 0.068 4.597 4.550 -0.034 0.000 0.336 105 Y C 1.561 177.638 175.900 0.296 0.000 1.235 105 Y CA 0.299 58.498 58.100 0.164 0.000 1.492 105 Y CB 1.018 39.550 38.460 0.120 0.000 1.308 105 Y HN 0.511 nan 8.280 nan 0.000 0.589 106 A N 5.398 128.070 122.820 -0.246 0.000 1.978 106 A HA -0.120 4.179 4.320 -0.035 0.000 0.220 106 A C 0.627 178.105 177.584 -0.177 0.000 1.170 106 A CA 1.363 53.281 52.037 -0.199 0.000 0.636 106 A CB -0.257 18.549 19.000 -0.323 0.000 0.810 106 A HN 0.708 nan 8.150 nan 0.000 0.448 107 K N -0.458 119.834 120.400 -0.181 0.000 2.281 107 K HA 0.448 4.747 4.320 -0.035 0.000 0.242 107 K C -2.981 173.747 176.600 0.213 0.000 0.971 107 K CA -2.539 53.769 56.287 0.036 0.000 0.834 107 K CB 1.470 34.014 32.500 0.074 0.000 1.181 107 K HN -0.033 nan 8.250 nan 0.000 0.435 108 P HA 0.020 nan 4.420 nan 0.000 0.271 108 P C -0.852 176.517 177.300 0.116 0.000 1.218 108 P CA -0.157 63.008 63.100 0.108 0.000 0.780 108 P CB 0.675 32.401 31.700 0.043 0.000 0.901 109 T N 0.097 114.708 114.554 0.095 0.000 2.893 109 T HA 0.779 5.108 4.350 -0.035 0.000 0.293 109 T C -0.349 174.368 174.700 0.028 0.000 1.027 109 T CA -0.744 61.389 62.100 0.055 0.000 0.988 109 T CB 0.951 69.852 68.868 0.055 0.000 1.043 109 T HN 0.222 nan 8.240 nan 0.000 0.461 110 I N 1.504 122.076 120.570 0.003 0.000 2.533 110 I HA 0.612 4.761 4.170 -0.035 0.000 0.290 110 I C 0.107 176.244 176.117 0.035 0.000 1.056 110 I CA -1.411 59.889 61.300 -0.001 0.000 1.057 110 I CB 2.047 40.027 38.000 -0.033 0.000 1.240 110 I HN 0.947 nan 8.210 nan 0.000 0.423 111 A N 7.190 130.033 122.820 0.037 0.000 2.328 111 A HA 0.630 4.929 4.320 -0.035 0.000 0.284 111 A C -0.335 177.235 177.584 -0.024 0.000 1.160 111 A CA -0.289 51.796 52.037 0.080 0.000 0.818 111 A CB 0.629 19.593 19.000 -0.060 0.000 1.087 111 A HN 0.827 nan 8.150 nan 0.000 0.504 112 M N 4.587 124.244 119.600 0.095 0.000 2.027 112 M HA 0.360 4.820 4.480 -0.035 0.000 0.329 112 M C -1.490 174.784 176.300 -0.043 0.000 0.971 112 M CA -0.404 54.920 55.300 0.041 0.000 0.933 112 M CB 0.578 33.275 32.600 0.161 0.000 1.392 112 M HN 0.344 nan 8.290 nan 0.000 0.394 113 V N 6.380 126.094 119.914 -0.333 0.000 2.299 113 V HA 0.114 4.213 4.120 -0.035 0.000 0.255 113 V C 1.094 177.043 176.094 -0.242 0.000 1.100 113 V CA -0.447 61.484 62.300 -0.615 0.000 0.938 113 V CB -0.227 31.097 31.823 -0.832 0.000 1.139 113 V HN 0.871 nan 8.190 nan 0.000 0.490 114 N N 3.502 122.182 118.700 -0.034 0.000 2.446 114 N HA 0.093 4.812 4.740 -0.035 0.000 0.179 114 N C 0.654 176.093 175.510 -0.118 0.000 1.054 114 N CA 0.964 53.995 53.050 -0.032 0.000 0.905 114 N CB 1.260 39.778 38.487 0.052 0.000 0.973 114 N HN 0.624 nan 8.380 nan 0.000 0.448 115 G N -0.524 108.181 108.800 -0.158 0.000 2.529 115 G HA2 0.293 4.232 3.960 -0.035 0.000 0.238 115 G HA3 0.293 4.232 3.960 -0.035 0.000 0.238 115 G C -1.803 172.904 174.900 -0.322 0.000 1.207 115 G CA -1.061 43.848 45.100 -0.318 0.000 0.928 115 G HN 0.168 nan 8.290 nan 0.000 0.495 116 W N -0.193 121.027 121.300 -0.133 0.000 2.409 116 W HA 0.388 5.029 4.660 -0.032 0.000 0.338 116 W C 0.515 176.861 176.519 -0.288 0.000 1.273 116 W CA 0.113 57.330 57.345 -0.214 0.000 1.299 116 W CB 0.317 29.866 29.460 0.147 0.000 1.192 116 W HN 0.419 nan 8.180 nan 0.000 0.565 117 C N 6.804 125.823 119.300 -0.468 0.000 2.478 117 C HA 0.637 5.077 4.460 -0.035 0.000 0.334 117 C C -0.877 173.916 174.990 -0.329 0.000 1.106 117 C CA -1.249 57.611 59.018 -0.265 0.000 1.363 117 C CB -1.261 26.151 27.740 -0.547 0.000 1.941 117 C HN 0.540 nan 8.230 nan 0.000 0.436 118 F N 4.348 124.497 119.950 0.331 0.000 2.546 118 F HA 0.738 5.245 4.527 -0.033 0.000 0.320 118 F C 1.189 177.207 175.800 0.362 0.000 1.076 118 F CA 1.040 59.251 58.000 0.352 0.000 0.928 118 F CB 2.003 41.116 39.000 0.187 0.000 1.189 118 F HN 1.004 nan 8.300 nan 0.000 0.465 119 G N 1.655 110.731 108.800 0.459 0.000 2.651 119 G HA2 -0.331 3.608 3.960 -0.035 0.000 0.315 119 G HA3 -0.331 3.608 3.960 -0.035 0.000 0.315 119 G C 1.371 176.433 174.900 0.271 0.000 1.258 119 G CA 0.334 45.578 45.100 0.240 0.000 1.002 119 G HN 1.370 nan 8.290 nan 0.000 0.551 120 G N 0.613 109.530 108.800 0.196 0.000 2.532 120 G HA2 0.122 4.061 3.960 -0.035 0.000 0.222 120 G HA3 0.122 4.061 3.960 -0.035 0.000 0.222 120 G C 1.811 176.830 174.900 0.198 0.000 1.102 120 G CA 1.918 47.103 45.100 0.142 0.000 0.742 120 G HN 1.836 nan 8.290 nan 0.000 0.577 121 G N 0.078 109.070 108.800 0.319 0.000 2.470 121 G HA2 -0.085 3.854 3.960 -0.035 0.000 0.220 121 G HA3 -0.085 3.854 3.960 -0.035 0.000 0.220 121 G C 1.407 176.603 174.900 0.493 0.000 1.121 121 G CA 0.433 45.766 45.100 0.387 0.000 0.766 121 G HN 0.356 nan 8.290 nan 0.000 0.553 122 F N 1.721 121.808 119.950 0.228 0.000 2.216 122 F HA 0.079 4.586 4.527 -0.033 0.000 0.300 122 F C 2.871 178.742 175.800 0.117 0.000 1.085 122 F CA 0.456 58.564 58.000 0.181 0.000 1.326 122 F CB -0.414 38.673 39.000 0.145 0.000 1.027 122 F HN 0.243 nan 8.300 nan 0.000 0.497 123 A N 1.068 124.035 122.820 0.246 0.000 1.835 123 A HA -0.129 4.170 4.320 -0.035 0.000 0.215 123 A C -0.038 177.604 177.584 0.096 0.000 1.199 123 A CA 1.737 53.840 52.037 0.110 0.000 0.615 123 A CB -2.134 16.903 19.000 0.062 0.000 0.838 123 A HN 0.223 nan 8.150 nan 0.000 0.444 124 P HA -0.110 nan 4.420 nan 0.000 0.221 124 P C 1.627 179.073 177.300 0.242 0.000 1.150 124 P CA 0.929 64.054 63.100 0.042 0.000 0.800 124 P CB -0.180 31.426 31.700 -0.157 0.000 0.787 125 L N 0.408 121.835 121.223 0.341 0.000 2.021 125 L HA -0.157 4.162 4.340 -0.035 0.000 0.215 125 L C 2.270 179.169 176.870 0.048 0.000 1.074 125 L CA 2.078 57.005 54.840 0.146 0.000 0.760 125 L CB -1.268 40.738 42.059 -0.088 0.000 0.889 125 L HN -0.190 nan 8.230 nan 0.000 0.433 126 V N -0.609 119.345 119.914 0.068 0.000 2.878 126 V HA -0.002 4.097 4.120 -0.035 0.000 0.250 126 V C 2.623 178.759 176.094 0.069 0.000 1.075 126 V CA 0.983 63.313 62.300 0.050 0.000 1.096 126 V CB -0.598 31.257 31.823 0.054 0.000 0.724 126 V HN 0.576 nan 8.190 nan 0.000 0.467 127 A N -1.106 121.769 122.820 0.092 0.000 1.933 127 A HA -0.168 4.131 4.320 -0.035 0.000 0.218 127 A C 1.428 179.077 177.584 0.110 0.000 1.175 127 A CA 0.877 52.982 52.037 0.113 0.000 0.628 127 A CB -0.738 18.346 19.000 0.139 0.000 0.814 127 A HN 0.537 nan 8.150 nan 0.000 0.444 128 C N 1.376 120.738 119.300 0.104 0.000 2.642 128 C HA 0.085 4.524 4.460 -0.035 0.000 0.420 128 C C 1.426 176.461 174.990 0.075 0.000 1.349 128 C CA -0.315 58.757 59.018 0.091 0.000 1.821 128 C CB -0.371 27.428 27.740 0.098 0.000 2.637 128 C HN 0.596 nan 8.230 nan 0.000 0.605 129 D N 1.304 121.752 120.400 0.080 0.000 2.092 129 D HA -0.042 4.577 4.640 -0.035 0.000 0.193 129 D C 0.558 176.876 176.300 0.030 0.000 0.994 129 D CA 1.485 55.529 54.000 0.074 0.000 0.828 129 D CB 0.077 40.925 40.800 0.080 0.000 0.963 129 D HN 0.517 nan 8.370 nan 0.000 0.450 130 L N -1.028 120.200 121.223 0.009 0.000 2.279 130 L HA 0.720 5.039 4.340 -0.035 0.000 0.262 130 L C -0.640 176.209 176.870 -0.036 0.000 1.019 130 L CA -1.100 53.727 54.840 -0.022 0.000 0.823 130 L CB 2.262 44.304 42.059 -0.028 0.000 1.358 130 L HN -0.155 nan 8.230 nan 0.000 0.432 131 A N 1.615 124.398 122.820 -0.062 0.000 2.488 131 A HA 0.774 5.074 4.320 -0.035 0.000 0.295 131 A C -1.462 176.065 177.584 -0.095 0.000 1.045 131 A CA -0.358 51.621 52.037 -0.097 0.000 0.703 131 A CB 1.393 20.304 19.000 -0.147 0.000 1.271 131 A HN 0.408 nan 8.150 nan 0.000 0.400 132 I N 1.859 122.374 120.570 -0.093 0.000 2.465 132 I HA 0.524 4.673 4.170 -0.035 0.000 0.291 132 I C 0.309 176.368 176.117 -0.097 0.000 1.014 132 I CA -0.549 60.707 61.300 -0.074 0.000 1.093 132 I CB 0.784 38.760 38.000 -0.040 0.000 1.267 132 I HN 0.929 nan 8.210 nan 0.000 0.431 133 C N 2.944 122.200 119.300 -0.073 0.000 2.630 133 C HA 0.955 5.394 4.460 -0.035 0.000 0.346 133 C C 0.529 175.490 174.990 -0.049 0.000 1.245 133 C CA -0.813 58.162 59.018 -0.071 0.000 1.804 133 C CB 1.236 29.007 27.740 0.051 0.000 2.279 133 C HN 0.902 nan 8.230 nan 0.000 0.498 134 A N 1.141 123.918 122.820 -0.071 0.000 2.354 134 A HA 0.401 4.700 4.320 -0.035 0.000 0.269 134 A C 0.970 178.526 177.584 -0.047 0.000 1.109 134 A CA -0.024 51.974 52.037 -0.064 0.000 0.800 134 A CB 0.133 19.076 19.000 -0.094 0.000 1.045 134 A HN 0.942 nan 8.150 nan 0.000 0.489 135 D N 1.399 121.779 120.400 -0.034 0.000 2.158 135 D HA -0.164 4.455 4.640 -0.035 0.000 0.197 135 D C 1.271 177.544 176.300 -0.045 0.000 0.995 135 D CA 2.058 56.045 54.000 -0.021 0.000 0.846 135 D CB -0.028 40.761 40.800 -0.018 0.000 0.941 135 D HN 0.768 nan 8.370 nan 0.000 0.456 136 E N 0.250 120.397 120.200 -0.088 0.000 2.482 136 E HA 0.153 4.483 4.350 -0.035 0.000 0.196 136 E C 0.476 176.926 176.600 -0.250 0.000 1.047 136 E CA 0.140 56.454 56.400 -0.144 0.000 0.869 136 E CB 0.058 29.672 29.700 -0.145 0.000 0.836 136 E HN 0.194 nan 8.360 nan 0.000 0.520 137 A N 0.786 123.460 122.820 -0.242 0.000 2.425 137 A HA 0.352 4.651 4.320 -0.035 0.000 0.249 137 A C 0.128 177.475 177.584 -0.396 0.000 1.084 137 A CA -0.105 51.684 52.037 -0.413 0.000 0.781 137 A CB 0.452 19.176 19.000 -0.460 0.000 1.019 137 A HN 0.021 nan 8.150 nan 0.000 0.490 138 T N 2.418 116.637 114.554 -0.558 0.000 2.807 138 T HA 0.609 4.938 4.350 -0.035 0.000 0.279 138 T C -0.897 173.397 174.700 -0.676 0.000 0.993 138 T CA 0.132 62.008 62.100 -0.373 0.000 0.970 138 T CB 0.369 69.171 68.868 -0.111 0.000 0.950 138 T HN 0.361 nan 8.240 nan 0.000 0.441 139 F N 0.998 120.540 119.950 -0.680 0.000 2.522 139 F HA 0.765 5.271 4.527 -0.036 0.000 0.324 139 F C 0.782 176.135 175.800 -0.745 0.000 1.077 139 F CA -0.601 56.857 58.000 -0.903 0.000 0.944 139 F CB 2.442 40.556 39.000 -1.476 0.000 1.175 139 F HN 0.743 nan 8.300 nan 0.000 0.468 140 G N 2.333 111.074 108.800 -0.100 0.000 2.750 140 G HA2 0.462 4.402 3.960 -0.035 0.000 0.298 140 G HA3 0.462 4.402 3.960 -0.035 0.000 0.298 140 G C -1.982 173.132 174.900 0.355 0.000 1.412 140 G CA -0.687 44.576 45.100 0.270 0.000 1.078 140 G HN 0.351 nan 8.290 nan 0.000 0.573 141 L N 3.298 124.624 121.223 0.172 0.000 2.466 141 L HA 0.225 4.545 4.340 -0.035 0.000 0.248 141 L C 1.921 178.890 176.870 0.165 0.000 1.240 141 L CA -0.007 54.836 54.840 0.006 0.000 1.180 141 L CB -0.203 41.782 42.059 -0.122 0.000 1.413 141 L HN 0.735 nan 8.230 nan 0.000 0.406 142 S N -0.839 115.029 115.700 0.280 0.000 2.607 142 S HA -0.067 4.382 4.470 -0.035 0.000 0.224 142 S C 1.386 176.178 174.600 0.321 0.000 0.969 142 S CA 0.038 58.421 58.200 0.305 0.000 0.927 142 S CB 0.091 63.506 63.200 0.358 0.000 0.772 142 S HN 0.489 nan 8.310 nan 0.000 0.533 143 E N 1.642 121.969 120.200 0.211 0.000 2.086 143 E HA -0.181 4.148 4.350 -0.035 0.000 0.205 143 E C 1.719 178.408 176.600 0.149 0.000 1.027 143 E CA 1.503 58.002 56.400 0.164 0.000 0.830 143 E CB -0.548 29.197 29.700 0.075 0.000 0.751 143 E HN 0.547 nan 8.360 nan 0.000 0.456 144 I N 1.309 121.932 120.570 0.088 0.000 2.248 144 I HA -0.290 3.859 4.170 -0.035 0.000 0.248 144 I C 1.260 177.389 176.117 0.020 0.000 1.107 144 I CA 1.571 62.894 61.300 0.038 0.000 1.373 144 I CB -0.212 37.792 38.000 0.006 0.000 1.055 144 I HN 0.083 nan 8.210 nan 0.000 0.418 145 N N -0.954 117.759 118.700 0.022 0.000 2.457 145 N HA -0.126 4.593 4.740 -0.035 0.000 0.180 145 N C 1.080 176.451 175.510 -0.232 0.000 1.050 145 N CA 0.908 53.890 53.050 -0.113 0.000 0.906 145 N CB -0.300 38.094 38.487 -0.154 0.000 0.968 145 N HN 0.514 nan 8.380 nan 0.000 0.445 146 W N 0.040 121.301 121.300 -0.064 0.000 3.278 146 W HA 0.330 4.985 4.660 -0.008 0.000 0.308 146 W C 1.157 177.617 176.519 -0.098 0.000 1.253 146 W CA 0.275 57.569 57.345 -0.085 0.000 1.759 146 W CB 0.368 29.767 29.460 -0.101 0.000 1.093 146 W HN 0.073 nan 8.180 nan 0.000 0.648 147 G N 1.318 110.166 108.800 0.079 0.000 2.131 147 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.223 147 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.223 147 G C -0.102 174.801 174.900 0.005 0.000 0.990 147 G CA 0.025 45.137 45.100 0.021 0.000 0.671 147 G HN 0.346 nan 8.290 nan 0.000 0.521 148 I N -2.626 117.951 120.570 0.012 0.000 2.934 148 I HA 0.850 4.999 4.170 -0.035 0.000 0.306 148 I C -2.414 173.706 176.117 0.006 0.000 1.110 148 I CA -3.238 58.053 61.300 -0.016 0.000 1.019 148 I CB 2.361 40.318 38.000 -0.072 0.000 1.227 148 I HN -0.089 nan 8.210 nan 0.000 0.434 149 P HA 0.334 nan 4.420 nan 0.000 0.274 149 P C -2.699 174.612 177.300 0.018 0.000 1.246 149 P CA -1.576 61.529 63.100 0.007 0.000 0.795 149 P CB -0.394 31.308 31.700 0.004 0.000 1.006 150 P HA 0.122 nan 4.420 nan 0.000 0.264 150 P C 0.478 177.804 177.300 0.044 0.000 1.193 150 P CA 0.561 63.674 63.100 0.022 0.000 0.763 150 P CB 0.018 31.710 31.700 -0.013 0.000 0.810 151 G N 2.188 111.041 108.800 0.089 0.000 2.522 151 G HA2 0.365 4.304 3.960 -0.035 0.000 0.304 151 G HA3 0.365 4.304 3.960 -0.035 0.000 0.304 151 G C 0.109 175.073 174.900 0.106 0.000 1.210 151 G CA -0.411 44.767 45.100 0.129 0.000 0.960 151 G HN 0.656 nan 8.290 nan 0.000 0.497 152 N N -2.264 116.510 118.700 0.124 0.000 1.202 152 N HA -0.240 4.480 4.740 -0.035 0.000 0.108 152 N C 0.882 176.396 175.510 0.006 0.000 0.816 152 N CA 1.173 54.294 53.050 0.118 0.000 0.848 152 N CB -0.635 37.945 38.487 0.154 0.000 0.972 152 N HN 0.252 nan 8.380 nan 0.000 0.645 153 L N 1.156 122.328 121.223 -0.085 0.000 2.629 153 L HA 0.155 4.474 4.340 -0.035 0.000 0.230 153 L C 1.612 178.394 176.870 -0.147 0.000 1.151 153 L CA 0.350 55.020 54.840 -0.284 0.000 0.924 153 L CB -0.860 40.716 42.059 -0.804 0.000 1.137 153 L HN 0.458 nan 8.230 nan 0.000 0.457 154 V N -0.232 119.660 119.914 -0.038 0.000 2.324 154 V HA -0.315 3.784 4.120 -0.035 0.000 0.250 154 V C 2.505 178.592 176.094 -0.012 0.000 1.060 154 V CA 2.053 64.361 62.300 0.014 0.000 1.042 154 V CB -0.380 31.457 31.823 0.022 0.000 0.650 154 V HN 0.468 nan 8.190 nan 0.000 0.450 155 S N -0.912 114.765 115.700 -0.038 0.000 2.402 155 S HA -0.179 4.270 4.470 -0.035 0.000 0.229 155 S C 2.002 176.580 174.600 -0.037 0.000 1.021 155 S CA 1.545 59.723 58.200 -0.036 0.000 0.974 155 S CB -0.220 62.958 63.200 -0.037 0.000 0.800 155 S HN 0.515 nan 8.310 nan 0.000 0.484 156 K N 2.210 122.567 120.400 -0.071 0.000 2.167 156 K HA 0.251 4.550 4.320 -0.035 0.000 0.203 156 K C 1.932 178.497 176.600 -0.057 0.000 1.052 156 K CA 1.077 57.311 56.287 -0.088 0.000 0.956 156 K CB -0.670 31.728 32.500 -0.170 0.000 0.735 156 K HN 0.181 nan 8.250 nan 0.000 0.451 157 A N 0.936 123.733 122.820 -0.038 0.000 1.883 157 A HA -0.181 4.118 4.320 -0.035 0.000 0.217 157 A C 2.096 179.729 177.584 0.082 0.000 1.186 157 A CA 1.923 53.979 52.037 0.031 0.000 0.624 157 A CB -0.511 18.549 19.000 0.100 0.000 0.822 157 A HN 0.278 nan 8.150 nan 0.000 0.444 158 M N -0.469 119.191 119.600 0.100 0.000 2.067 158 M HA -0.138 4.321 4.480 -0.035 0.000 0.260 158 M C 2.568 178.898 176.300 0.051 0.000 1.069 158 M CA 1.745 57.105 55.300 0.101 0.000 1.117 158 M CB -1.630 31.018 32.600 0.079 0.000 1.334 158 M HN 0.487 nan 8.290 nan 0.000 0.407 159 A N 0.169 123.003 122.820 0.023 0.000 1.940 159 A HA -0.193 4.106 4.320 -0.035 0.000 0.219 159 A C 1.839 179.437 177.584 0.023 0.000 1.176 159 A CA 2.047 54.096 52.037 0.019 0.000 0.631 159 A CB -0.751 18.251 19.000 0.002 0.000 0.814 159 A HN 0.425 nan 8.150 nan 0.000 0.446 160 D N -1.199 119.211 120.400 0.016 0.000 2.224 160 D HA -0.057 4.562 4.640 -0.035 0.000 0.205 160 D C 1.996 178.321 176.300 0.041 0.000 0.965 160 D CA 1.912 55.925 54.000 0.022 0.000 0.852 160 D CB -0.004 40.804 40.800 0.014 0.000 0.947 160 D HN 0.662 nan 8.370 nan 0.000 0.494 161 T N -3.706 110.871 114.554 0.038 0.000 2.954 161 T HA 0.250 4.580 4.350 -0.035 0.000 0.252 161 T C 0.548 175.255 174.700 0.012 0.000 0.983 161 T CA -0.280 61.837 62.100 0.028 0.000 0.941 161 T CB 0.478 69.355 68.868 0.015 0.000 1.141 161 T HN -0.190 nan 8.240 nan 0.000 0.500 162 V N 1.922 121.848 119.914 0.020 0.000 2.628 162 V HA 0.772 4.871 4.120 -0.035 0.000 0.306 162 V C 1.100 177.210 176.094 0.027 0.000 1.045 162 V CA -0.940 61.363 62.300 0.005 0.000 0.905 162 V CB 1.365 33.191 31.823 0.004 0.000 0.997 162 V HN 0.564 nan 8.190 nan 0.000 0.436 163 G N 0.563 109.378 108.800 0.025 0.000 2.664 163 G HA2 0.078 4.017 3.960 -0.035 0.000 0.242 163 G HA3 0.078 4.017 3.960 -0.035 0.000 0.242 163 G C 0.700 175.651 174.900 0.085 0.000 1.225 163 G CA 0.468 45.602 45.100 0.056 0.000 0.849 163 G HN 1.016 nan 8.290 nan 0.000 0.581 164 H N 0.285 119.361 119.070 0.009 0.000 2.289 164 H HA -0.103 4.433 4.556 -0.034 0.000 0.296 164 H C 2.639 177.979 175.328 0.019 0.000 1.091 164 H CA 2.176 58.232 56.048 0.013 0.000 1.274 164 H CB 0.257 30.023 29.762 0.006 0.000 1.364 164 H HN 0.336 nan 8.280 nan 0.000 0.490 165 R N 0.287 120.856 120.500 0.115 0.000 2.075 165 R HA -0.082 4.237 4.340 -0.035 0.000 0.232 165 R C 2.491 178.795 176.300 0.006 0.000 1.126 165 R CA 1.483 57.610 56.100 0.046 0.000 0.963 165 R CB -0.522 29.810 30.300 0.052 0.000 0.858 165 R HN 0.610 nan 8.270 nan 0.000 0.435 166 Q N -0.061 119.748 119.800 0.015 0.000 2.079 166 Q HA -0.047 4.272 4.340 -0.035 0.000 0.200 166 Q C 2.192 178.280 176.000 0.147 0.000 0.974 166 Q CA 1.576 57.408 55.803 0.048 0.000 0.840 166 Q CB 0.040 28.811 28.738 0.054 0.000 0.898 166 Q HN 0.218 nan 8.270 nan 0.000 0.430 167 S N 1.067 116.814 115.700 0.077 0.000 2.353 167 S HA -0.163 4.287 4.470 -0.035 0.000 0.222 167 S C 1.939 176.556 174.600 0.029 0.000 1.035 167 S CA 1.108 59.349 58.200 0.067 0.000 1.025 167 S CB -0.320 62.881 63.200 0.001 0.000 0.902 167 S HN 0.273 nan 8.310 nan 0.000 0.440 168 L N -0.292 120.891 121.223 -0.066 0.000 2.083 168 L HA -0.136 4.184 4.340 -0.035 0.000 0.209 168 L C 2.313 179.162 176.870 -0.035 0.000 1.083 168 L CA 1.456 56.245 54.840 -0.085 0.000 0.752 168 L CB -0.524 41.437 42.059 -0.163 0.000 0.899 168 L HN 0.351 nan 8.230 nan 0.000 0.433 169 Y N -0.499 119.712 120.300 -0.148 0.000 2.128 169 Y HA -0.345 4.187 4.550 -0.030 0.000 0.284 169 Y C 2.369 178.134 175.900 -0.226 0.000 1.154 169 Y CA 1.836 59.792 58.100 -0.240 0.000 1.149 169 Y CB -0.288 37.929 38.460 -0.404 0.000 0.976 169 Y HN 0.042 nan 8.280 nan 0.000 0.505 170 Y N -0.425 119.930 120.300 0.092 0.000 2.337 170 Y HA -0.123 4.405 4.550 -0.036 0.000 0.293 170 Y C 2.336 178.231 175.900 -0.008 0.000 1.123 170 Y CA 1.311 59.454 58.100 0.073 0.000 1.201 170 Y CB -0.460 38.110 38.460 0.182 0.000 1.011 170 Y HN 0.122 nan 8.280 nan 0.000 0.545 171 I N -0.753 119.873 120.570 0.094 0.000 2.252 171 I HA -0.331 3.818 4.170 -0.035 0.000 0.245 171 I C 2.108 178.206 176.117 -0.031 0.000 1.102 171 I CA 1.556 62.866 61.300 0.016 0.000 1.385 171 I CB -0.294 37.697 38.000 -0.015 0.000 1.064 171 I HN 0.229 nan 8.210 nan 0.000 0.414 172 M N -0.321 119.224 119.600 -0.091 0.000 2.288 172 M HA -0.092 4.368 4.480 -0.035 0.000 0.266 172 M C 2.254 178.463 176.300 -0.151 0.000 1.072 172 M CA 1.813 57.044 55.300 -0.114 0.000 1.132 172 M CB -0.353 32.170 32.600 -0.128 0.000 1.386 172 M HN 0.369 nan 8.290 nan 0.000 0.432 173 T N -3.613 110.792 114.554 -0.248 0.000 3.051 173 T HA 0.245 4.574 4.350 -0.035 0.000 0.255 173 T C 1.586 176.235 174.700 -0.085 0.000 1.085 173 T CA 0.654 62.609 62.100 -0.241 0.000 1.109 173 T CB -0.097 68.471 68.868 -0.500 0.000 0.921 173 T HN 0.534 nan 8.240 nan 0.000 0.488 174 G N 2.199 110.998 108.800 -0.001 0.000 2.187 174 G HA2 -0.302 3.637 3.960 -0.035 0.000 0.261 174 G HA3 -0.302 3.637 3.960 -0.035 0.000 0.261 174 G C 0.001 175.034 174.900 0.221 0.000 1.000 174 G CA 0.409 45.586 45.100 0.128 0.000 0.718 174 G HN 0.682 nan 8.290 nan 0.000 0.519 175 K N 1.232 121.777 120.400 0.242 0.000 2.436 175 K HA 0.351 4.651 4.320 -0.035 0.000 0.275 175 K C 1.337 178.267 176.600 0.549 0.000 0.999 175 K CA 0.680 57.185 56.287 0.364 0.000 0.980 175 K CB 0.391 33.103 32.500 0.352 0.000 0.919 175 K HN 0.423 nan 8.250 nan 0.000 0.484 176 T N -0.162 114.655 114.554 0.439 0.000 2.849 176 T HA 0.524 4.853 4.350 -0.035 0.000 0.284 176 T C -0.150 174.808 174.700 0.431 0.000 1.004 176 T CA -0.723 61.598 62.100 0.368 0.000 1.021 176 T CB 0.216 69.281 68.868 0.329 0.000 1.013 176 T HN 0.473 nan 8.240 nan 0.000 0.527 177 F N -2.007 118.053 119.950 0.183 0.000 2.619 177 F HA 0.785 5.290 4.527 -0.037 0.000 0.308 177 F C -0.033 175.862 175.800 0.158 0.000 1.097 177 F CA -1.420 56.641 58.000 0.102 0.000 0.953 177 F CB 0.867 39.783 39.000 -0.140 0.000 1.287 177 F HN 0.906 nan 8.300 nan 0.000 0.446 178 G N 0.249 109.204 108.800 0.259 0.000 2.557 178 G HA2 0.430 4.369 3.960 -0.035 0.000 0.292 178 G HA3 0.430 4.369 3.960 -0.035 0.000 0.292 178 G C 0.694 175.736 174.900 0.237 0.000 1.237 178 G CA -0.548 44.658 45.100 0.176 0.000 0.978 178 G HN 1.175 nan 8.290 nan 0.000 0.498 179 G N -1.001 107.909 108.800 0.184 0.000 2.418 179 G HA2 -0.170 3.769 3.960 -0.035 0.000 0.217 179 G HA3 -0.170 3.769 3.960 -0.035 0.000 0.217 179 G C 1.631 176.567 174.900 0.061 0.000 1.158 179 G CA 0.928 46.133 45.100 0.175 0.000 0.771 179 G HN 0.459 nan 8.290 nan 0.000 0.545 180 Q N 0.496 120.325 119.800 0.048 0.000 2.061 180 Q HA -0.077 4.242 4.340 -0.035 0.000 0.204 180 Q C 2.578 178.582 176.000 0.008 0.000 0.984 180 Q CA 1.319 57.133 55.803 0.019 0.000 0.846 180 Q CB -0.330 28.420 28.738 0.020 0.000 0.902 180 Q HN 0.481 nan 8.270 nan 0.000 0.421 181 K N 0.179 120.608 120.400 0.048 0.000 2.147 181 K HA -0.070 4.229 4.320 -0.035 0.000 0.205 181 K C 2.062 178.609 176.600 -0.089 0.000 1.049 181 K CA 1.001 57.295 56.287 0.012 0.000 0.936 181 K CB -0.119 32.438 32.500 0.096 0.000 0.722 181 K HN 0.147 nan 8.250 nan 0.000 0.446 182 A N 1.423 124.218 122.820 -0.042 0.000 1.902 182 A HA -0.136 4.163 4.320 -0.035 0.000 0.217 182 A C 2.338 179.787 177.584 -0.224 0.000 1.181 182 A CA 1.911 53.801 52.037 -0.244 0.000 0.623 182 A CB -0.618 17.981 19.000 -0.668 0.000 0.818 182 A HN 0.338 nan 8.150 nan 0.000 0.443 183 A N -0.334 122.400 122.820 -0.142 0.000 1.897 183 A HA -0.105 4.194 4.320 -0.035 0.000 0.215 183 A C 1.894 179.421 177.584 -0.095 0.000 1.181 183 A CA 1.520 53.492 52.037 -0.109 0.000 0.620 183 A CB -0.498 18.459 19.000 -0.072 0.000 0.821 183 A HN 0.602 nan 8.150 nan 0.000 0.443 184 E N -0.163 119.987 120.200 -0.084 0.000 2.110 184 E HA -0.213 4.116 4.350 -0.035 0.000 0.193 184 E C 2.063 178.611 176.600 -0.088 0.000 0.988 184 E CA 1.655 58.012 56.400 -0.072 0.000 0.804 184 E CB -0.347 29.320 29.700 -0.055 0.000 0.745 184 E HN 0.898 nan 8.360 nan 0.000 0.458 185 M N -2.188 117.333 119.600 -0.132 0.000 2.619 185 M HA 0.226 4.686 4.480 -0.035 0.000 0.251 185 M C 1.294 177.531 176.300 -0.104 0.000 1.106 185 M CA 1.392 56.613 55.300 -0.132 0.000 1.086 185 M CB 0.471 32.940 32.600 -0.218 0.000 1.465 185 M HN 0.111 nan 8.290 nan 0.000 0.506 186 G N 1.416 110.153 108.800 -0.104 0.000 2.175 186 G HA2 -0.274 3.665 3.960 -0.035 0.000 0.244 186 G HA3 -0.274 3.665 3.960 -0.035 0.000 0.244 186 G C 0.417 175.261 174.900 -0.094 0.000 0.982 186 G CA 0.337 45.389 45.100 -0.080 0.000 0.641 186 G HN 0.486 nan 8.290 nan 0.000 0.527 187 L N 0.631 121.769 121.223 -0.143 0.000 2.083 187 L HA 0.374 4.693 4.340 -0.035 0.000 0.209 187 L C 1.602 178.367 176.870 -0.175 0.000 1.083 187 L CA 2.533 57.277 54.840 -0.160 0.000 0.752 187 L CB -0.043 41.868 42.059 -0.246 0.000 0.899 187 L HN 0.988 nan 8.230 nan 0.000 0.433 188 V N -4.702 115.102 119.914 -0.183 0.000 3.126 188 V HA 0.469 4.569 4.120 -0.035 0.000 0.314 188 V C 0.623 176.652 176.094 -0.108 0.000 1.138 188 V CA -0.539 61.669 62.300 -0.153 0.000 1.034 188 V CB 1.476 33.197 31.823 -0.170 0.000 1.075 188 V HN 0.122 nan 8.190 nan 0.000 0.442 189 N N 0.083 118.730 118.700 -0.089 0.000 2.250 189 N HA 0.163 4.883 4.740 -0.035 0.000 0.181 189 N C -0.039 175.432 175.510 -0.064 0.000 1.017 189 N CA 1.129 54.137 53.050 -0.071 0.000 0.866 189 N CB 0.136 38.585 38.487 -0.063 0.000 0.985 189 N HN 0.838 nan 8.380 nan 0.000 0.429 190 E N -1.043 119.118 120.200 -0.065 0.000 2.375 190 E HA 0.304 4.633 4.350 -0.035 0.000 0.280 190 E C -1.611 174.959 176.600 -0.049 0.000 0.972 190 E CA -0.437 55.932 56.400 -0.051 0.000 0.782 190 E CB 2.286 31.962 29.700 -0.040 0.000 1.229 190 E HN -0.123 nan 8.360 nan 0.000 0.439 191 S N 1.336 117.013 115.700 -0.037 0.000 2.500 191 S HA 0.751 5.200 4.470 -0.035 0.000 0.301 191 S C -0.964 173.623 174.600 -0.021 0.000 1.092 191 S CA -0.535 57.649 58.200 -0.026 0.000 1.030 191 S CB 1.238 64.429 63.200 -0.015 0.000 1.031 191 S HN 0.432 nan 8.310 nan 0.000 0.483 192 V N 1.828 121.730 119.914 -0.021 0.000 3.114 192 V HA 0.777 4.877 4.120 -0.035 0.000 0.308 192 V C -3.111 172.970 176.094 -0.021 0.000 1.168 192 V CA -2.796 59.493 62.300 -0.018 0.000 1.015 192 V CB 1.160 32.975 31.823 -0.015 0.000 1.050 192 V HN 0.639 nan 8.190 nan 0.000 0.433 193 P HA 0.124 nan 4.420 nan 0.000 0.267 193 P C 0.748 178.032 177.300 -0.026 0.000 1.200 193 P CA -0.007 63.079 63.100 -0.023 0.000 0.772 193 P CB 0.560 32.249 31.700 -0.018 0.000 0.855 194 L N 4.281 125.482 121.223 -0.037 0.000 2.129 194 L HA -0.218 4.101 4.340 -0.035 0.000 0.212 194 L C 2.053 178.908 176.870 -0.025 0.000 1.087 194 L CA 2.312 57.129 54.840 -0.039 0.000 0.757 194 L CB -1.428 40.598 42.059 -0.055 0.000 0.896 194 L HN 0.421 nan 8.230 nan 0.000 0.434 195 A N -1.268 121.539 122.820 -0.022 0.000 2.024 195 A HA -0.231 4.069 4.320 -0.035 0.000 0.220 195 A C 2.118 179.696 177.584 -0.010 0.000 1.164 195 A CA 1.922 53.949 52.037 -0.016 0.000 0.643 195 A CB -0.429 18.562 19.000 -0.015 0.000 0.806 195 A HN 0.720 nan 8.150 nan 0.000 0.451 196 Q N -1.466 118.329 119.800 -0.009 0.000 2.247 196 Q HA 0.215 4.534 4.340 -0.035 0.000 0.211 196 Q C 1.529 177.532 176.000 0.005 0.000 0.861 196 Q CA -0.238 55.564 55.803 -0.002 0.000 0.949 196 Q CB 0.189 28.925 28.738 -0.003 0.000 1.115 196 Q HN 0.517 nan 8.270 nan 0.000 0.507 197 L N 1.322 122.547 121.223 0.003 0.000 1.989 197 L HA -0.202 4.117 4.340 -0.035 0.000 0.211 197 L C 2.316 179.211 176.870 0.043 0.000 1.071 197 L CA 1.977 56.825 54.840 0.012 0.000 0.749 197 L CB -0.366 41.694 42.059 0.002 0.000 0.890 197 L HN 0.091 nan 8.230 nan 0.000 0.431 198 R N -0.570 119.958 120.500 0.048 0.000 2.083 198 R HA -0.196 4.123 4.340 -0.035 0.000 0.237 198 R C 2.192 178.549 176.300 0.095 0.000 1.137 198 R CA 1.973 58.126 56.100 0.088 0.000 0.951 198 R CB -0.229 30.089 30.300 0.029 0.000 0.851 198 R HN 0.547 nan 8.270 nan 0.000 0.434 199 E N -0.465 119.767 120.200 0.053 0.000 2.038 199 E HA -0.209 4.121 4.350 -0.035 0.000 0.195 199 E C 2.004 178.631 176.600 0.045 0.000 1.000 199 E CA 1.791 58.218 56.400 0.045 0.000 0.803 199 E CB -0.098 29.617 29.700 0.024 0.000 0.750 199 E HN 0.144 nan 8.360 nan 0.000 0.448 200 V N 1.089 121.023 119.914 0.032 0.000 2.332 200 V HA -0.269 3.830 4.120 -0.035 0.000 0.248 200 V C 2.296 178.406 176.094 0.027 0.000 1.055 200 V CA 2.210 64.522 62.300 0.021 0.000 1.038 200 V CB -0.662 31.166 31.823 0.008 0.000 0.651 200 V HN 0.366 nan 8.190 nan 0.000 0.450 201 T N -0.067 114.516 114.554 0.048 0.000 2.777 201 T HA -0.047 4.282 4.350 -0.035 0.000 0.266 201 T C 1.839 176.566 174.700 0.046 0.000 1.040 201 T CA 1.476 63.604 62.100 0.047 0.000 1.141 201 T CB -0.215 68.704 68.868 0.086 0.000 0.868 201 T HN 0.321 nan 8.240 nan 0.000 0.444 202 I N 0.951 121.579 120.570 0.097 0.000 2.226 202 I HA -0.167 3.982 4.170 -0.035 0.000 0.245 202 I C 2.758 178.903 176.117 0.046 0.000 1.100 202 I CA 1.339 62.698 61.300 0.098 0.000 1.374 202 I CB -0.320 37.774 38.000 0.156 0.000 1.057 202 I HN 0.354 nan 8.210 nan 0.000 0.413 203 E N 0.979 121.202 120.200 0.037 0.000 2.077 203 E HA -0.281 4.048 4.350 -0.035 0.000 0.193 203 E C 2.227 178.831 176.600 0.007 0.000 0.989 203 E CA 1.305 57.717 56.400 0.020 0.000 0.800 203 E CB -0.006 29.703 29.700 0.016 0.000 0.746 203 E HN 0.291 nan 8.360 nan 0.000 0.452 204 L N 0.921 122.145 121.223 0.001 0.000 2.017 204 L HA -0.079 4.240 4.340 -0.035 0.000 0.208 204 L C 2.284 179.145 176.870 -0.017 0.000 1.073 204 L CA 2.246 57.079 54.840 -0.011 0.000 0.745 204 L CB -0.899 41.150 42.059 -0.016 0.000 0.894 204 L HN 0.162 nan 8.230 nan 0.000 0.432 205 A N -0.426 122.380 122.820 -0.023 0.000 1.940 205 A HA -0.249 4.050 4.320 -0.035 0.000 0.219 205 A C 2.436 180.009 177.584 -0.018 0.000 1.176 205 A CA 1.964 53.979 52.037 -0.037 0.000 0.631 205 A CB -0.567 18.386 19.000 -0.077 0.000 0.814 205 A HN 0.527 nan 8.150 nan 0.000 0.446 206 R N -0.938 119.560 120.500 -0.003 0.000 2.075 206 R HA -0.135 4.184 4.340 -0.035 0.000 0.232 206 R C 2.227 178.526 176.300 -0.001 0.000 1.126 206 R CA 1.451 57.553 56.100 0.004 0.000 0.963 206 R CB -0.430 29.878 30.300 0.013 0.000 0.858 206 R HN 0.725 nan 8.270 nan 0.000 0.435 207 N N 0.686 119.383 118.700 -0.005 0.000 2.061 207 N HA -0.163 4.557 4.740 -0.035 0.000 0.193 207 N C 1.635 177.138 175.510 -0.011 0.000 1.030 207 N CA 1.240 54.285 53.050 -0.008 0.000 0.856 207 N CB -0.064 38.416 38.487 -0.012 0.000 1.023 207 N HN 0.098 nan 8.380 nan 0.000 0.424 208 L N 0.021 121.236 121.223 -0.013 0.000 2.083 208 L HA -0.132 4.188 4.340 -0.035 0.000 0.209 208 L C 2.131 178.994 176.870 -0.010 0.000 1.083 208 L CA 0.747 55.578 54.840 -0.014 0.000 0.752 208 L CB -0.462 41.589 42.059 -0.014 0.000 0.899 208 L HN 0.281 nan 8.230 nan 0.000 0.433 209 L N -0.374 120.844 121.223 -0.008 0.000 2.265 209 L HA -0.183 4.136 4.340 -0.035 0.000 0.215 209 L C 2.302 179.171 176.870 -0.003 0.000 1.117 209 L CA 0.991 55.829 54.840 -0.003 0.000 0.782 209 L CB -0.359 41.700 42.059 0.001 0.000 0.914 209 L HN 0.288 nan 8.230 nan 0.000 0.441 210 E N -0.324 119.874 120.200 -0.004 0.000 2.347 210 E HA -0.074 4.255 4.350 -0.035 0.000 0.196 210 E C 0.230 176.825 176.600 -0.008 0.000 1.008 210 E CA 0.410 56.807 56.400 -0.004 0.000 0.852 210 E CB 0.269 29.966 29.700 -0.005 0.000 0.783 210 E HN 0.264 nan 8.360 nan 0.000 0.505 211 K N 1.521 121.915 120.400 -0.011 0.000 2.154 211 K HA 0.103 4.402 4.320 -0.035 0.000 0.264 211 K C 0.082 176.672 176.600 -0.017 0.000 1.008 211 K CA -0.640 55.638 56.287 -0.016 0.000 0.937 211 K CB 0.344 32.832 32.500 -0.020 0.000 1.002 211 K HN -0.086 nan 8.250 nan 0.000 0.469 212 N N 3.230 121.918 118.700 -0.019 0.000 2.411 212 N HA -0.034 4.685 4.740 -0.035 0.000 0.265 212 N C -1.749 173.743 175.510 -0.031 0.000 1.266 212 N CA -1.034 52.003 53.050 -0.022 0.000 0.889 212 N CB 0.656 39.130 38.487 -0.022 0.000 1.069 212 N HN 0.168 nan 8.380 nan 0.000 0.476 213 P HA -0.160 nan 4.420 nan 0.000 0.215 213 P C 1.482 178.744 177.300 -0.065 0.000 1.157 213 P CA 0.891 63.966 63.100 -0.042 0.000 0.874 213 P CB 0.272 31.951 31.700 -0.035 0.000 0.790 214 V N -0.505 119.373 119.914 -0.059 0.000 2.343 214 V HA -0.185 3.915 4.120 -0.035 0.000 0.247 214 V C 2.538 178.585 176.094 -0.078 0.000 1.051 214 V CA 1.736 63.994 62.300 -0.070 0.000 1.036 214 V CB -1.213 30.581 31.823 -0.048 0.000 0.654 214 V HN -0.042 nan 8.190 nan 0.000 0.451 215 V N -0.464 119.414 119.914 -0.059 0.000 2.358 215 V HA -0.190 3.910 4.120 -0.035 0.000 0.246 215 V C 2.347 178.402 176.094 -0.066 0.000 1.047 215 V CA 1.641 63.907 62.300 -0.055 0.000 1.035 215 V CB -0.580 31.220 31.823 -0.038 0.000 0.658 215 V HN 0.465 nan 8.190 nan 0.000 0.452 216 L N 0.426 121.610 121.223 -0.065 0.000 2.046 216 L HA -0.148 4.171 4.340 -0.035 0.000 0.208 216 L C 2.562 179.368 176.870 -0.107 0.000 1.077 216 L CA 1.998 56.799 54.840 -0.064 0.000 0.747 216 L CB -0.846 41.185 42.059 -0.047 0.000 0.896 216 L HN 0.211 nan 8.230 nan 0.000 0.432 217 R N -0.786 119.609 120.500 -0.175 0.000 2.083 217 R HA -0.188 4.131 4.340 -0.035 0.000 0.237 217 R C 2.135 178.196 176.300 -0.398 0.000 1.137 217 R CA 1.555 57.425 56.100 -0.384 0.000 0.951 217 R CB -0.376 29.689 30.300 -0.390 0.000 0.851 217 R HN 0.491 nan 8.270 nan 0.000 0.434 218 A N 0.539 123.238 122.820 -0.202 0.000 1.902 218 A HA -0.099 4.200 4.320 -0.035 0.000 0.217 218 A C 2.322 179.883 177.584 -0.040 0.000 1.181 218 A CA 1.691 53.664 52.037 -0.107 0.000 0.623 218 A CB -0.685 18.266 19.000 -0.081 0.000 0.818 218 A HN 0.547 nan 8.150 nan 0.000 0.443 219 A N 0.928 123.726 122.820 -0.037 0.000 1.873 219 A HA -0.168 4.132 4.320 -0.035 0.000 0.215 219 A C 2.152 179.789 177.584 0.087 0.000 1.186 219 A CA 1.993 54.037 52.037 0.012 0.000 0.616 219 A CB -0.495 18.499 19.000 -0.011 0.000 0.823 219 A HN 0.703 nan 8.150 nan 0.000 0.442 220 K N -0.952 119.492 120.400 0.073 0.000 2.062 220 K HA -0.147 4.152 4.320 -0.035 0.000 0.205 220 K C 1.809 178.594 176.600 0.307 0.000 1.051 220 K CA 1.488 57.877 56.287 0.170 0.000 0.941 220 K CB -0.738 31.841 32.500 0.131 0.000 0.719 220 K HN 0.696 nan 8.250 nan 0.000 0.440 221 H N 0.547 119.691 119.070 0.123 0.000 2.319 221 H HA -0.068 4.467 4.556 -0.035 0.000 0.299 221 H C 2.437 177.870 175.328 0.175 0.000 1.092 221 H CA 0.768 56.897 56.048 0.136 0.000 1.302 221 H CB -0.078 29.752 29.762 0.114 0.000 1.373 221 H HN 0.535 nan 8.280 nan 0.000 0.497 222 G N 0.530 109.507 108.800 0.296 0.000 2.418 222 G HA2 -0.301 3.638 3.960 -0.035 0.000 0.217 222 G HA3 -0.301 3.638 3.960 -0.035 0.000 0.217 222 G C 1.567 176.608 174.900 0.235 0.000 1.158 222 G CA 0.706 45.972 45.100 0.277 0.000 0.771 222 G HN 0.379 nan 8.290 nan 0.000 0.545 223 F N 1.621 121.629 119.950 0.096 0.000 2.102 223 F HA -0.000 4.506 4.527 -0.035 0.000 0.298 223 F C 2.711 178.537 175.800 0.044 0.000 1.105 223 F CA 1.950 59.977 58.000 0.045 0.000 1.239 223 F CB -0.033 38.979 39.000 0.020 0.000 0.991 223 F HN 0.042 nan 8.300 nan 0.000 0.474 224 K N -0.335 120.068 120.400 0.006 0.000 2.097 224 K HA -0.184 4.115 4.320 -0.035 0.000 0.205 224 K C 2.176 178.665 176.600 -0.185 0.000 1.050 224 K CA 1.277 57.506 56.287 -0.096 0.000 0.938 224 K CB -0.246 32.303 32.500 0.082 0.000 0.718 224 K HN 0.090 nan 8.250 nan 0.000 0.442 225 R N 1.531 121.968 120.500 -0.105 0.000 2.090 225 R HA -0.106 4.213 4.340 -0.035 0.000 0.228 225 R C 2.367 178.489 176.300 -0.297 0.000 1.110 225 R CA 1.608 57.581 56.100 -0.211 0.000 0.973 225 R CB -0.955 29.178 30.300 -0.279 0.000 0.869 225 R HN 0.485 nan 8.270 nan 0.000 0.440 226 C N 0.232 119.391 119.300 -0.235 0.000 2.419 226 C HA 0.085 4.525 4.460 -0.035 0.000 0.283 226 C C 2.120 176.932 174.990 -0.296 0.000 1.373 226 C CA 0.285 59.162 59.018 -0.235 0.000 1.781 226 C CB -0.875 26.768 27.740 -0.161 0.000 1.886 226 C HN 0.408 nan 8.230 nan 0.000 0.520 227 R N 1.175 121.447 120.500 -0.380 0.000 2.152 227 R HA -0.066 4.254 4.340 -0.035 0.000 0.232 227 R C 2.074 178.264 176.300 -0.184 0.000 1.117 227 R CA 1.731 57.647 56.100 -0.306 0.000 0.981 227 R CB -0.323 29.774 30.300 -0.340 0.000 0.870 227 R HN 0.731 nan 8.270 nan 0.000 0.451 228 E N 0.148 120.234 120.200 -0.190 0.000 2.442 228 E HA 0.076 4.405 4.350 -0.035 0.000 0.195 228 E C 0.254 176.781 176.600 -0.122 0.000 1.030 228 E CA 0.285 56.599 56.400 -0.144 0.000 0.869 228 E CB 0.303 29.908 29.700 -0.160 0.000 0.857 228 E HN 0.206 nan 8.360 nan 0.000 0.505 229 L N 1.073 122.214 121.223 -0.138 0.000 2.330 229 L HA 0.303 4.623 4.340 -0.035 0.000 0.271 229 L C 0.717 177.569 176.870 -0.031 0.000 1.013 229 L CA -1.018 53.764 54.840 -0.097 0.000 0.816 229 L CB 1.567 43.543 42.059 -0.138 0.000 1.287 229 L HN -0.016 nan 8.230 nan 0.000 0.435 230 T N -3.552 111.018 114.554 0.028 0.000 2.748 230 T HA 0.025 4.355 4.350 -0.035 0.000 0.304 230 T C 0.849 175.649 174.700 0.167 0.000 1.041 230 T CA -0.134 62.042 62.100 0.126 0.000 1.033 230 T CB 0.606 69.548 68.868 0.123 0.000 0.995 230 T HN 0.499 nan 8.240 nan 0.000 0.536 231 W N 0.902 122.202 121.300 0.000 0.000 2.321 231 W HA 0.023 4.662 4.660 -0.035 0.000 0.306 231 W C 2.461 178.996 176.519 0.025 0.000 1.217 231 W CA 1.389 58.741 57.345 0.012 0.000 1.257 231 W CB -0.743 28.724 29.460 0.012 0.000 1.145 231 W HN 0.823 nan 8.180 nan 0.000 0.509 232 E N -0.450 119.902 120.200 0.254 0.000 2.107 232 E HA -0.182 4.147 4.350 -0.035 0.000 0.191 232 E C 2.003 178.676 176.600 0.121 0.000 0.982 232 E CA 1.366 57.866 56.400 0.166 0.000 0.809 232 E CB -0.542 29.232 29.700 0.125 0.000 0.756 232 E HN 0.375 nan 8.360 nan 0.000 0.459 233 Q N 0.198 120.057 119.800 0.099 0.000 2.119 233 Q HA -0.067 4.253 4.340 -0.035 0.000 0.201 233 Q C 1.740 177.796 176.000 0.093 0.000 0.972 233 Q CA 0.883 56.732 55.803 0.076 0.000 0.847 233 Q CB -0.044 28.716 28.738 0.036 0.000 0.903 233 Q HN 0.222 nan 8.270 nan 0.000 0.433 234 N N 0.883 119.621 118.700 0.063 0.000 2.223 234 N HA -0.188 4.531 4.740 -0.035 0.000 0.185 234 N C 1.546 177.085 175.510 0.048 0.000 1.016 234 N CA 0.934 54.014 53.050 0.049 0.000 0.863 234 N CB -0.071 38.358 38.487 -0.096 0.000 0.983 234 N HN 0.367 nan 8.380 nan 0.000 0.429 235 E N 0.746 120.989 120.200 0.071 0.000 2.070 235 E HA -0.234 4.095 4.350 -0.035 0.000 0.197 235 E C 1.297 178.011 176.600 0.191 0.000 1.004 235 E CA 1.424 57.895 56.400 0.118 0.000 0.805 235 E CB -0.005 29.800 29.700 0.175 0.000 0.744 235 E HN 0.198 nan 8.360 nan 0.000 0.451 236 D N -0.608 119.891 120.400 0.164 0.000 2.075 236 D HA -0.205 4.414 4.640 -0.035 0.000 0.196 236 D C 1.970 178.363 176.300 0.155 0.000 0.985 236 D CA 1.442 55.538 54.000 0.160 0.000 0.834 236 D CB -0.622 40.256 40.800 0.130 0.000 0.987 236 D HN 0.328 nan 8.370 nan 0.000 0.452 237 Y N 0.786 121.107 120.300 0.035 0.000 2.097 237 Y HA -0.154 4.375 4.550 -0.034 0.000 0.282 237 Y C 2.277 178.179 175.900 0.003 0.000 1.152 237 Y CA 1.727 59.835 58.100 0.014 0.000 1.136 237 Y CB -0.326 38.126 38.460 -0.013 0.000 0.975 237 Y HN 0.001 nan 8.280 nan 0.000 0.498 238 L N -1.139 119.986 121.223 -0.163 0.000 2.141 238 L HA -0.229 4.090 4.340 -0.035 0.000 0.209 238 L C 2.141 178.848 176.870 -0.273 0.000 1.094 238 L CA 1.319 55.966 54.840 -0.322 0.000 0.763 238 L CB -0.706 41.212 42.059 -0.235 0.000 0.908 238 L HN 0.316 nan 8.230 nan 0.000 0.437 239 Y N -0.359 119.873 120.300 -0.113 0.000 2.293 239 Y HA -0.217 4.312 4.550 -0.034 0.000 0.291 239 Y C 2.633 178.471 175.900 -0.104 0.000 1.137 239 Y CA 0.629 58.679 58.100 -0.083 0.000 1.202 239 Y CB -0.136 38.301 38.460 -0.038 0.000 0.990 239 Y HN 0.164 nan 8.280 nan 0.000 0.537 240 A N 0.438 123.270 122.820 0.021 0.000 1.877 240 A HA -0.189 4.111 4.320 -0.035 0.000 0.216 240 A C 2.183 179.699 177.584 -0.113 0.000 1.186 240 A CA 1.535 53.548 52.037 -0.039 0.000 0.620 240 A CB -0.372 18.607 19.000 -0.036 0.000 0.822 240 A HN 0.232 nan 8.150 nan 0.000 0.443 241 K N -0.461 119.778 120.400 -0.269 0.000 2.103 241 K HA -0.124 4.175 4.320 -0.035 0.000 0.207 241 K C 1.926 178.453 176.600 -0.123 0.000 1.048 241 K CA 1.128 57.268 56.287 -0.245 0.000 0.930 241 K CB -0.587 31.671 32.500 -0.403 0.000 0.716 241 K HN 0.465 nan 8.250 nan 0.000 0.444 242 L N 2.246 123.416 121.223 -0.088 0.000 2.027 242 L HA -0.150 4.169 4.340 -0.035 0.000 0.206 242 L C 1.417 178.288 176.870 0.001 0.000 1.074 242 L CA 2.034 56.859 54.840 -0.025 0.000 0.745 242 L CB -1.063 41.016 42.059 0.033 0.000 0.898 242 L HN 0.083 nan 8.230 nan 0.000 0.433 243 D N -0.485 119.926 120.400 0.019 0.000 2.144 243 D HA -0.232 4.387 4.640 -0.035 0.000 0.199 243 D C 2.116 178.412 176.300 -0.006 0.000 0.984 243 D CA 1.148 55.154 54.000 0.010 0.000 0.834 243 D CB -0.048 40.761 40.800 0.014 0.000 0.955 243 D HN 0.513 nan 8.370 nan 0.000 0.465 244 Q N 0.403 120.192 119.800 -0.018 0.000 2.096 244 Q HA -0.165 4.154 4.340 -0.035 0.000 0.204 244 Q C 2.128 178.116 176.000 -0.020 0.000 0.982 244 Q CA 1.491 57.283 55.803 -0.018 0.000 0.850 244 Q CB -0.050 28.674 28.738 -0.024 0.000 0.901 244 Q HN 0.072 nan 8.270 nan 0.000 0.422 245 S N -0.720 114.963 115.700 -0.029 0.000 2.356 245 S HA -0.210 4.239 4.470 -0.035 0.000 0.223 245 S C 2.298 176.885 174.600 -0.020 0.000 1.032 245 S CA 1.655 59.836 58.200 -0.031 0.000 1.005 245 S CB -0.328 62.850 63.200 -0.038 0.000 0.867 245 S HN 0.591 nan 8.310 nan 0.000 0.449 246 R N 0.896 121.388 120.500 -0.013 0.000 2.096 246 R HA 0.042 4.361 4.340 -0.035 0.000 0.235 246 R C 2.247 178.542 176.300 -0.008 0.000 1.127 246 R CA 1.767 57.862 56.100 -0.008 0.000 0.968 246 R CB -1.719 28.580 30.300 -0.002 0.000 0.861 246 R HN 0.540 nan 8.270 nan 0.000 0.440 247 L N 0.368 121.586 121.223 -0.008 0.000 1.994 247 L HA -0.002 4.317 4.340 -0.035 0.000 0.208 247 L C 2.341 179.206 176.870 -0.008 0.000 1.071 247 L CA 1.889 56.725 54.840 -0.006 0.000 0.745 247 L CB -0.176 41.880 42.059 -0.004 0.000 0.892 247 L HN 0.394 nan 8.230 nan 0.000 0.431 248 L N -0.518 120.698 121.223 -0.011 0.000 2.418 248 L HA 0.266 4.585 4.340 -0.035 0.000 0.218 248 L C 0.782 177.642 176.870 -0.015 0.000 1.125 248 L CA 0.477 55.309 54.840 -0.013 0.000 0.835 248 L CB -1.038 41.011 42.059 -0.015 0.000 0.953 248 L HN 0.522 nan 8.230 nan 0.000 0.454 249 D N 0.000 120.390 120.400 -0.016 0.000 6.856 249 D HA 0.000 4.619 4.640 -0.035 0.000 0.175 249 D CA 0.000 nan 54.000 nan 0.000 0.868 249 D CB 0.000 nan 40.800 nan 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683