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 1pwe_1_B DATA FIRST_RESID 6 DATA SEQUENCE SLHVKTPLRD SMALSKVAGT SVFLKMDSSQ PSGSFKIRGI GHLCKMKAKQ DATA SEQUENCE GCKHFVCSSA GNAGMATAYA ARRLGLPATI VVPSTTPALT IERLKNEGAT DATA SEQUENCE VEVVGEMLDE AIQLAKALEK NNPGWVYISP FDDPLIWEGH TSLVKELKET DATA SEQUENCE LSAKPGAIVL SVGGGGLLCG VVQGLREVGW EDVPIIAMET FGAHSFHAAV DATA SEQUENCE KEGKLVTLPK ITSVAKALGV NTVGAQTLKL FYEHPIFSEV ISDQEAVTAI DATA SEQUENCE EKFVDDEKIL VEPACGAALA AVYSGVVCRL QAEARLQTPL ASLVVIVCGG DATA SEQUENCE SNISLAQLQA LKAQL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.585 174.600 -0.026 0.000 1.055 6 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 6 S CB 0.000 63.230 63.200 0.050 0.000 0.593 7 L N 2.697 123.958 121.223 0.062 0.000 2.046 7 L HA -0.022 4.318 4.340 0.000 0.000 0.208 7 L C 1.469 178.447 176.870 0.180 0.000 1.077 7 L CA 1.410 56.331 54.840 0.134 0.000 0.747 7 L CB -0.742 41.404 42.059 0.146 0.000 0.896 7 L HN 0.681 nan 8.230 nan 0.000 0.432 8 H N -0.206 118.926 119.070 0.103 0.000 2.490 8 H HA 0.527 5.084 4.556 0.000 0.000 0.354 8 H C -0.363 175.000 175.328 0.059 0.000 1.365 8 H CA -0.408 55.685 56.048 0.075 0.000 1.413 8 H CB 1.197 31.002 29.762 0.072 0.000 1.631 8 H HN -0.068 nan 8.280 nan 0.000 0.607 9 V N -2.375 117.519 119.914 -0.033 0.000 3.040 9 V HA 0.394 4.514 4.120 0.000 0.000 0.312 9 V C -0.147 175.969 176.094 0.036 0.000 1.115 9 V CA -1.372 60.873 62.300 -0.091 0.000 0.998 9 V CB 1.871 33.678 31.823 -0.027 0.000 1.042 9 V HN 0.877 nan 8.190 nan 0.000 0.433 10 K N 2.953 123.357 120.400 0.006 0.000 2.278 10 K HA 0.321 4.641 4.320 0.000 0.000 0.289 10 K C 0.367 176.995 176.600 0.047 0.000 1.080 10 K CA 0.123 56.443 56.287 0.056 0.000 0.934 10 K CB -0.026 32.492 32.500 0.029 0.000 1.093 10 K HN 1.087 nan 8.250 nan 0.000 0.459 11 T N 2.662 117.257 114.554 0.068 0.000 2.899 11 T HA 0.279 4.629 4.350 0.000 0.000 0.295 11 T C -2.036 172.686 174.700 0.037 0.000 1.033 11 T CA -1.578 60.553 62.100 0.051 0.000 1.084 11 T CB 0.866 69.773 68.868 0.064 0.000 0.979 11 T HN 0.417 nan 8.240 nan 0.000 0.532 12 P HA 0.226 nan 4.420 nan 0.000 0.271 12 P C -0.943 176.364 177.300 0.011 0.000 1.233 12 P CA -0.603 62.502 63.100 0.010 0.000 0.789 12 P CB 0.499 32.202 31.700 0.006 0.000 0.951 13 L N 1.934 123.143 121.223 -0.023 0.000 2.401 13 L HA 0.354 4.694 4.340 0.000 0.000 0.263 13 L C 0.249 177.061 176.870 -0.097 0.000 1.004 13 L CA -0.495 54.319 54.840 -0.043 0.000 0.881 13 L CB 0.588 42.598 42.059 -0.082 0.000 1.219 13 L HN 0.234 nan 8.230 nan 0.000 0.441 14 R N 1.779 122.269 120.500 -0.017 0.000 2.490 14 R HA 0.224 4.564 4.340 0.000 0.000 0.280 14 R C -0.570 175.751 176.300 0.035 0.000 1.077 14 R CA -0.482 55.616 56.100 -0.003 0.000 1.065 14 R CB 0.708 31.040 30.300 0.052 0.000 1.003 14 R HN 0.465 nan 8.270 nan 0.000 0.470 15 D N 1.468 121.885 120.400 0.028 0.000 2.499 15 D HA -0.008 4.632 4.640 0.000 0.000 0.225 15 D C -0.632 175.777 176.300 0.181 0.000 1.124 15 D CA -0.100 54.030 54.000 0.216 0.000 0.938 15 D CB 0.584 41.457 40.800 0.122 0.000 1.014 15 D HN 0.293 nan 8.370 nan 0.000 0.517 16 S N 3.745 119.560 115.700 0.191 0.000 2.466 16 S HA 0.033 4.504 4.470 0.000 0.000 0.286 16 S C 1.427 176.071 174.600 0.074 0.000 1.221 16 S CA -0.521 57.744 58.200 0.108 0.000 1.091 16 S CB 0.237 63.504 63.200 0.111 0.000 0.956 16 S HN 0.453 nan 8.310 nan 0.000 0.501 17 M N 5.703 125.334 119.600 0.052 0.000 2.229 17 M HA 0.081 4.561 4.480 0.000 0.000 0.264 17 M C 2.075 178.390 176.300 0.025 0.000 1.063 17 M CA 1.745 57.066 55.300 0.035 0.000 1.114 17 M CB -1.058 31.558 32.600 0.027 0.000 1.387 17 M HN 0.830 nan 8.290 nan 0.000 0.420 18 A N -0.614 122.224 122.820 0.031 0.000 1.841 18 A HA -0.091 4.229 4.320 0.000 0.000 0.214 18 A C 1.966 179.566 177.584 0.028 0.000 1.195 18 A CA 1.425 53.486 52.037 0.040 0.000 0.611 18 A CB -0.919 18.115 19.000 0.058 0.000 0.835 18 A HN 0.398 nan 8.150 nan 0.000 0.443 19 L N 0.131 121.358 121.223 0.008 0.000 2.201 19 L HA -0.059 4.281 4.340 0.000 0.000 0.212 19 L C 2.693 179.513 176.870 -0.082 0.000 1.105 19 L CA 1.648 56.436 54.840 -0.087 0.000 0.775 19 L CB -0.461 41.528 42.059 -0.117 0.000 0.913 19 L HN 0.284 nan 8.230 nan 0.000 0.440 20 S N -0.676 114.998 115.700 -0.042 0.000 2.368 20 S HA -0.217 4.253 4.470 0.000 0.000 0.224 20 S C 2.007 176.578 174.600 -0.047 0.000 1.029 20 S CA 1.234 59.401 58.200 -0.056 0.000 0.988 20 S CB -0.154 63.026 63.200 -0.033 0.000 0.838 20 S HN 0.382 nan 8.310 nan 0.000 0.462 21 K N 1.072 121.459 120.400 -0.022 0.000 2.032 21 K HA -0.096 4.224 4.320 0.000 0.000 0.209 21 K C 1.917 178.506 176.600 -0.017 0.000 1.048 21 K CA 1.363 57.643 56.287 -0.013 0.000 0.927 21 K CB -0.230 32.273 32.500 0.006 0.000 0.712 21 K HN 0.165 nan 8.250 nan 0.000 0.441 22 V N 0.993 120.896 119.914 -0.020 0.000 2.307 22 V HA -0.198 3.922 4.120 0.000 0.000 0.245 22 V C 2.333 178.397 176.094 -0.049 0.000 1.045 22 V CA 2.018 64.307 62.300 -0.018 0.000 1.024 22 V CB -0.500 31.314 31.823 -0.015 0.000 0.651 22 V HN 0.502 nan 8.190 nan 0.000 0.449 23 A N -0.668 122.102 122.820 -0.084 0.000 2.119 23 A HA 0.317 4.638 4.320 0.000 0.000 0.216 23 A C 1.979 179.515 177.584 -0.080 0.000 1.152 23 A CA 1.104 53.085 52.037 -0.094 0.000 0.708 23 A CB -0.568 18.356 19.000 -0.127 0.000 0.805 23 A HN 1.300 nan 8.150 nan 0.000 0.460 24 G N -1.420 107.339 108.800 -0.068 0.000 2.198 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.257 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.257 24 G C 0.277 175.131 174.900 -0.077 0.000 1.042 24 G CA 1.136 46.199 45.100 -0.061 0.000 0.791 24 G HN 1.724 nan 8.290 nan 0.000 0.502 25 T N -1.812 112.684 114.554 -0.097 0.000 2.893 25 T HA 0.545 4.895 4.350 0.000 0.000 0.337 25 T C 0.038 174.643 174.700 -0.158 0.000 1.587 25 T CA 0.599 62.625 62.100 -0.123 0.000 1.066 25 T CB 1.087 69.873 68.868 -0.136 0.000 1.414 25 T HN 0.738 nan 8.240 nan 0.000 0.488 26 S N 1.903 117.481 115.700 -0.203 0.000 2.546 26 S HA 0.356 4.826 4.470 0.000 0.000 0.290 26 S C -0.065 174.278 174.600 -0.428 0.000 1.262 26 S CA -0.311 57.711 58.200 -0.297 0.000 1.083 26 S CB -0.100 62.871 63.200 -0.382 0.000 0.859 26 S HN 0.559 nan 8.310 nan 0.000 0.495 27 V N 6.103 125.841 119.914 -0.293 0.000 2.417 27 V HA 0.462 4.582 4.120 0.000 0.000 0.291 27 V C -0.396 175.690 176.094 -0.013 0.000 1.024 27 V CA -0.567 61.603 62.300 -0.217 0.000 0.861 27 V CB 0.869 32.628 31.823 -0.106 0.000 0.985 27 V HN 0.775 nan 8.190 nan 0.000 0.436 28 F N 4.745 124.684 119.950 -0.019 0.000 2.443 28 F HA 0.595 5.122 4.527 0.000 0.000 0.335 28 F C -0.028 175.781 175.800 0.014 0.000 1.104 28 F CA -1.043 56.959 58.000 0.003 0.000 1.013 28 F CB 1.785 40.786 39.000 0.003 0.000 1.136 28 F HN 0.195 nan 8.300 nan 0.000 0.470 29 L N 3.655 125.023 121.223 0.241 0.000 2.280 29 L HA 0.372 4.713 4.340 0.000 0.000 0.287 29 L C -0.342 176.603 176.870 0.125 0.000 1.023 29 L CA -0.975 53.965 54.840 0.167 0.000 0.819 29 L CB 1.433 43.623 42.059 0.218 0.000 1.212 29 L HN 0.405 nan 8.230 nan 0.000 0.420 30 K N 4.550 125.008 120.400 0.096 0.000 2.250 30 K HA 0.252 4.573 4.320 0.000 0.000 0.285 30 K C 0.231 176.876 176.600 0.074 0.000 1.097 30 K CA -0.226 56.106 56.287 0.075 0.000 0.913 30 K CB 0.471 33.008 32.500 0.061 0.000 1.179 30 K HN 0.407 nan 8.250 nan 0.000 0.462 31 M N 3.371 123.021 119.600 0.082 0.000 3.722 31 M HA -0.004 4.477 4.480 0.000 0.000 0.183 31 M C -0.114 176.234 176.300 0.080 0.000 1.485 31 M CA 0.284 55.640 55.300 0.093 0.000 1.685 31 M CB -0.935 31.716 32.600 0.086 0.000 1.198 31 M HN 0.470 nan 8.290 nan 0.000 0.494 32 D N 0.566 121.013 120.400 0.079 0.000 2.351 32 D HA -0.097 4.543 4.640 0.000 0.000 0.216 32 D C 1.846 178.196 176.300 0.083 0.000 0.968 32 D CA 0.939 54.994 54.000 0.091 0.000 0.899 32 D CB 0.235 41.108 40.800 0.122 0.000 0.907 32 D HN 0.519 nan 8.370 nan 0.000 0.514 33 S N -1.331 114.418 115.700 0.082 0.000 2.442 33 S HA -0.086 4.384 4.470 0.000 0.000 0.236 33 S C 1.847 176.473 174.600 0.044 0.000 1.007 33 S CA 0.732 58.975 58.200 0.072 0.000 0.965 33 S CB -0.082 63.181 63.200 0.104 0.000 0.773 33 S HN -0.013 nan 8.310 nan 0.000 0.504 34 S N 1.272 116.998 115.700 0.043 0.000 2.603 34 S HA 0.183 4.653 4.470 0.000 0.000 0.220 34 S C 0.576 175.172 174.600 -0.007 0.000 0.967 34 S CA -0.096 58.114 58.200 0.018 0.000 0.920 34 S CB -0.152 63.063 63.200 0.025 0.000 0.773 34 S HN 0.509 nan 8.310 nan 0.000 0.529 35 Q N 1.409 121.208 119.800 -0.003 0.000 2.392 35 Q HA 0.126 4.467 4.340 0.000 0.000 0.262 35 Q C -1.618 174.306 176.000 -0.128 0.000 1.003 35 Q CA -1.455 54.331 55.803 -0.029 0.000 0.888 35 Q CB 0.016 28.757 28.738 0.005 0.000 1.260 35 Q HN 0.064 nan 8.270 nan 0.000 0.435 36 P HA -0.257 nan 4.420 nan 0.000 0.216 36 P C 1.482 178.445 177.300 -0.562 0.000 1.167 36 P CA 2.212 65.004 63.100 -0.513 0.000 0.914 36 P CB 0.033 31.211 31.700 -0.870 0.000 0.793 37 S N -1.631 113.780 115.700 -0.483 0.000 2.387 37 S HA -0.122 4.349 4.470 0.000 0.000 0.230 37 S C 1.642 176.139 174.600 -0.171 0.000 1.035 37 S CA 2.152 60.184 58.200 -0.279 0.000 1.014 37 S CB -1.162 61.950 63.200 -0.146 0.000 0.836 37 S HN 0.373 nan 8.310 nan 0.000 0.466 38 G N -0.532 108.185 108.800 -0.138 0.000 2.205 38 G HA2 -0.065 3.895 3.960 0.000 0.000 0.180 38 G HA3 -0.065 3.895 3.960 0.000 0.000 0.180 38 G C 0.100 174.978 174.900 -0.036 0.000 1.004 38 G CA 0.363 45.419 45.100 -0.073 0.000 0.670 38 G HN 1.738 nan 8.290 nan 0.000 0.496 39 S N -0.971 114.695 115.700 -0.055 0.000 2.615 39 S HA 0.645 5.115 4.470 0.000 0.000 0.269 39 S C 0.723 175.289 174.600 -0.056 0.000 1.161 39 S CA -0.057 58.130 58.200 -0.022 0.000 0.817 39 S CB 0.656 63.809 63.200 -0.079 0.000 1.131 39 S HN 1.338 nan 8.310 nan 0.000 0.467 40 F N 0.899 120.808 119.950 -0.069 0.000 2.269 40 F HA 0.218 4.745 4.527 0.000 0.000 0.301 40 F C 1.791 177.518 175.800 -0.123 0.000 1.082 40 F CA 0.914 58.853 58.000 -0.102 0.000 1.360 40 F CB -0.609 38.294 39.000 -0.162 0.000 1.041 40 F HN 0.553 nan 8.300 nan 0.000 0.512 41 K N 0.543 120.166 120.400 -1.296 0.000 2.286 41 K HA -0.199 4.121 4.320 0.000 0.000 0.203 41 K C 1.898 178.347 176.600 -0.252 0.000 1.045 41 K CA 1.514 57.246 56.287 -0.924 0.000 0.935 41 K CB -0.551 31.533 32.500 -0.693 0.000 0.737 41 K HN 0.385 nan 8.250 nan 0.000 0.460 42 I N 1.546 122.023 120.570 -0.154 0.000 2.614 42 I HA -0.216 3.954 4.170 0.000 0.000 0.258 42 I C 1.817 177.976 176.117 0.071 0.000 1.189 42 I CA 1.130 62.428 61.300 -0.004 0.000 1.462 42 I CB -0.094 37.925 38.000 0.031 0.000 1.092 42 I HN 0.041 nan 8.210 nan 0.000 0.442 43 R N 0.067 120.598 120.500 0.051 0.000 2.109 43 R HA -0.109 4.231 4.340 0.000 0.000 0.227 43 R C 2.338 178.697 176.300 0.097 0.000 1.132 43 R CA 1.690 57.779 56.100 -0.019 0.000 0.907 43 R CB -1.409 28.871 30.300 -0.033 0.000 0.825 43 R HN 0.476 nan 8.270 nan 0.000 0.432 44 G N 1.439 110.403 108.800 0.273 0.000 2.421 44 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 44 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 44 G C 1.420 176.328 174.900 0.012 0.000 1.171 44 G CA 0.565 45.645 45.100 -0.032 0.000 0.775 44 G HN 0.071 nan 8.290 nan 0.000 0.543 45 I N 1.899 122.497 120.570 0.046 0.000 2.179 45 I HA -0.099 4.072 4.170 0.000 0.000 0.242 45 I C 3.074 179.174 176.117 -0.028 0.000 1.088 45 I CA 1.472 62.764 61.300 -0.013 0.000 1.357 45 I CB -1.642 36.340 38.000 -0.032 0.000 1.051 45 I HN 0.238 nan 8.210 nan 0.000 0.409 46 G N -0.281 108.533 108.800 0.023 0.000 2.440 46 G HA2 -0.330 3.631 3.960 0.000 0.000 0.218 46 G HA3 -0.330 3.631 3.960 0.000 0.000 0.218 46 G C 1.652 176.582 174.900 0.050 0.000 1.154 46 G CA 1.301 46.421 45.100 0.033 0.000 0.767 46 G HN 0.451 nan 8.290 nan 0.000 0.552 47 H N -0.012 119.064 119.070 0.010 0.000 2.321 47 H HA 0.061 4.618 4.556 0.000 0.000 0.300 47 H C 2.328 177.650 175.328 -0.011 0.000 1.087 47 H CA 1.249 57.302 56.048 0.009 0.000 1.319 47 H CB -0.248 29.508 29.762 -0.010 0.000 1.379 47 H HN 0.157 nan 8.280 nan 0.000 0.501 48 L N -0.071 121.101 121.223 -0.085 0.000 2.046 48 L HA -0.188 4.153 4.340 0.000 0.000 0.208 48 L C 2.150 178.981 176.870 -0.064 0.000 1.077 48 L CA 1.703 56.475 54.840 -0.114 0.000 0.747 48 L CB -1.255 40.774 42.059 -0.049 0.000 0.896 48 L HN 0.511 nan 8.230 nan 0.000 0.432 49 C N 0.097 119.354 119.300 -0.072 0.000 2.446 49 C HA -0.164 4.296 4.460 0.000 0.000 0.277 49 C C 2.841 177.845 174.990 0.023 0.000 1.275 49 C CA 1.147 60.125 59.018 -0.067 0.000 1.727 49 C CB -0.679 26.757 27.740 -0.507 0.000 2.010 49 C HN 0.508 nan 8.230 nan 0.000 0.486 50 K N 0.027 120.386 120.400 -0.069 0.000 2.097 50 K HA -0.190 4.131 4.320 0.000 0.000 0.206 50 K C 2.006 178.575 176.600 -0.052 0.000 1.049 50 K CA 1.513 57.772 56.287 -0.047 0.000 0.933 50 K CB -0.237 32.230 32.500 -0.055 0.000 0.717 50 K HN 0.278 nan 8.250 nan 0.000 0.442 51 M N 1.219 120.740 119.600 -0.131 0.000 2.099 51 M HA -0.117 4.364 4.480 0.000 0.000 0.262 51 M C 1.728 178.008 176.300 -0.034 0.000 1.067 51 M CA 1.653 56.876 55.300 -0.128 0.000 1.124 51 M CB -0.023 32.442 32.600 -0.226 0.000 1.353 51 M HN -0.054 nan 8.290 nan 0.000 0.410 52 K N -0.156 120.258 120.400 0.023 0.000 2.097 52 K HA 0.014 4.334 4.320 0.000 0.000 0.205 52 K C 2.037 178.660 176.600 0.039 0.000 1.050 52 K CA 1.434 57.748 56.287 0.046 0.000 0.938 52 K CB -0.962 31.605 32.500 0.111 0.000 0.718 52 K HN 0.436 nan 8.250 nan 0.000 0.442 53 A N 1.598 124.491 122.820 0.121 0.000 1.883 53 A HA -0.222 4.098 4.320 0.000 0.000 0.217 53 A C 2.185 179.782 177.584 0.021 0.000 1.186 53 A CA 1.972 54.062 52.037 0.089 0.000 0.624 53 A CB -0.377 18.702 19.000 0.133 0.000 0.822 53 A HN 0.176 nan 8.150 nan 0.000 0.444 54 K N -0.106 120.301 120.400 0.012 0.000 2.063 54 K HA -0.135 4.185 4.320 0.000 0.000 0.208 54 K C 1.896 178.492 176.600 -0.007 0.000 1.048 54 K CA 1.667 57.952 56.287 -0.003 0.000 0.928 54 K CB -0.211 32.283 32.500 -0.011 0.000 0.713 54 K HN 0.658 nan 8.250 nan 0.000 0.442 55 Q N -0.990 118.804 119.800 -0.010 0.000 2.431 55 Q HA 0.112 4.452 4.340 0.000 0.000 0.210 55 Q C 0.521 176.511 176.000 -0.017 0.000 0.958 55 Q CA 0.511 56.306 55.803 -0.013 0.000 0.957 55 Q CB 0.455 29.184 28.738 -0.015 0.000 1.007 55 Q HN 0.519 nan 8.270 nan 0.000 0.511 56 G N 0.620 109.408 108.800 -0.019 0.000 2.175 56 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 56 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 56 G C 0.319 175.191 174.900 -0.046 0.000 0.982 56 G CA -0.159 44.928 45.100 -0.023 0.000 0.641 56 G HN 0.490 nan 8.290 nan 0.000 0.527 57 C N 1.692 120.941 119.300 -0.085 0.000 2.563 57 C HA 0.483 4.943 4.460 0.000 0.000 0.411 57 C C 1.844 176.713 174.990 -0.203 0.000 1.386 57 C CA 1.200 60.103 59.018 -0.191 0.000 1.703 57 C CB 0.035 27.557 27.740 -0.363 0.000 2.596 57 C HN 0.690 nan 8.230 nan 0.000 0.605 58 K N 3.069 123.354 120.400 -0.192 0.000 2.438 58 K HA 0.276 4.596 4.320 0.000 0.000 0.206 58 K C -0.014 176.434 176.600 -0.253 0.000 1.081 58 K CA -0.084 56.119 56.287 -0.141 0.000 1.053 58 K CB 0.213 32.718 32.500 0.010 0.000 0.908 58 K HN 0.896 nan 8.250 nan 0.000 0.556 59 H N -0.607 118.073 119.070 -0.650 0.000 3.151 59 H HA 0.295 4.851 4.556 0.000 0.000 0.333 59 H C -1.821 172.970 175.328 -0.895 0.000 1.093 59 H CA -0.745 54.772 56.048 -0.885 0.000 1.342 59 H CB 0.989 29.730 29.762 -1.702 0.000 1.983 59 H HN -0.035 nan 8.280 nan 0.000 0.503 60 F N 4.021 123.861 119.950 -0.182 0.000 2.421 60 F HA 0.558 5.085 4.527 0.000 0.000 0.337 60 F C -0.353 175.476 175.800 0.048 0.000 1.105 60 F CA -0.678 57.291 58.000 -0.052 0.000 1.049 60 F CB 1.644 40.597 39.000 -0.078 0.000 1.139 60 F HN 0.162 nan 8.300 nan 0.000 0.479 61 V N 2.588 122.673 119.914 0.286 0.000 2.656 61 V HA 0.551 4.671 4.120 0.000 0.000 0.307 61 V C -0.894 175.412 176.094 0.352 0.000 1.051 61 V CA -0.831 61.647 62.300 0.298 0.000 0.893 61 V CB 1.945 33.966 31.823 0.331 0.000 0.999 61 V HN 0.964 nan 8.190 nan 0.000 0.426 62 C N 3.126 122.596 119.300 0.284 0.000 2.994 62 C HA 0.694 5.154 4.460 0.000 0.000 0.305 62 C C 0.852 175.995 174.990 0.254 0.000 1.251 62 C CA 0.204 59.352 59.018 0.216 0.000 1.478 62 C CB 1.907 29.701 27.740 0.089 0.000 1.922 62 C HN 1.041 nan 8.230 nan 0.000 0.472 63 S N 2.073 117.935 115.700 0.269 0.000 2.651 63 S HA 0.378 4.848 4.470 0.000 0.000 0.246 63 S C -0.182 174.489 174.600 0.120 0.000 1.039 63 S CA -0.239 58.087 58.200 0.210 0.000 1.013 63 S CB -0.091 63.270 63.200 0.268 0.000 0.861 63 S HN 0.668 nan 8.310 nan 0.000 0.485 64 S N 1.138 116.890 115.700 0.087 0.000 2.519 64 S HA 0.712 5.182 4.470 0.000 0.000 0.309 64 S C 0.754 175.383 174.600 0.049 0.000 1.100 64 S CA -0.441 57.794 58.200 0.058 0.000 1.059 64 S CB 1.649 64.877 63.200 0.047 0.000 1.008 64 S HN 0.552 nan 8.310 nan 0.000 0.478 65 A N 2.752 125.597 122.820 0.042 0.000 2.218 65 A HA 0.441 4.761 4.320 0.000 0.000 0.209 65 A C 1.206 178.806 177.584 0.027 0.000 1.168 65 A CA 0.612 52.670 52.037 0.036 0.000 0.804 65 A CB -0.399 18.622 19.000 0.035 0.000 0.834 65 A HN 0.777 nan 8.150 nan 0.000 0.482 66 G N -0.646 108.169 108.800 0.025 0.000 2.829 66 G HA2 0.179 4.140 3.960 0.000 0.000 0.173 66 G HA3 0.179 4.140 3.960 0.000 0.000 0.173 66 G C 0.715 175.617 174.900 0.003 0.000 1.476 66 G CA 0.089 45.200 45.100 0.017 0.000 1.072 66 G HN 0.227 nan 8.290 nan 0.000 0.577 67 N N 0.547 119.241 118.700 -0.009 0.000 2.137 67 N HA -0.190 4.550 4.740 0.000 0.000 0.190 67 N C 2.393 177.867 175.510 -0.059 0.000 1.017 67 N CA 1.462 54.486 53.050 -0.043 0.000 0.859 67 N CB -0.514 37.932 38.487 -0.068 0.000 1.002 67 N HN 0.428 nan 8.380 nan 0.000 0.428 68 A N 0.841 123.638 122.820 -0.039 0.000 1.883 68 A HA -0.044 4.276 4.320 0.000 0.000 0.217 68 A C 2.448 180.019 177.584 -0.021 0.000 1.186 68 A CA 2.040 54.057 52.037 -0.033 0.000 0.624 68 A CB -1.202 17.799 19.000 0.002 0.000 0.822 68 A HN 0.378 nan 8.150 nan 0.000 0.444 69 G N -1.247 107.553 108.800 0.000 0.000 2.402 69 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 69 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 69 G C 1.522 176.425 174.900 0.006 0.000 1.162 69 G CA 1.132 46.239 45.100 0.013 0.000 0.777 69 G HN 0.313 nan 8.290 nan 0.000 0.539 70 M N 1.282 120.882 119.600 0.000 0.000 2.108 70 M HA -0.003 4.478 4.480 0.000 0.000 0.261 70 M C 3.022 179.331 176.300 0.015 0.000 1.066 70 M CA 1.389 56.693 55.300 0.005 0.000 1.107 70 M CB -1.218 31.373 32.600 -0.013 0.000 1.356 70 M HN 0.326 nan 8.290 nan 0.000 0.406 71 A N -0.228 122.582 122.820 -0.016 0.000 1.908 71 A HA -0.154 4.166 4.320 0.000 0.000 0.218 71 A C 2.324 179.901 177.584 -0.012 0.000 1.181 71 A CA 2.357 54.390 52.037 -0.007 0.000 0.627 71 A CB -1.118 17.848 19.000 -0.057 0.000 0.818 71 A HN 0.493 nan 8.150 nan 0.000 0.445 72 T N 0.289 114.812 114.554 -0.052 0.000 2.674 72 T HA -0.007 4.343 4.350 0.000 0.000 0.265 72 T C 2.287 176.912 174.700 -0.125 0.000 1.039 72 T CA 1.716 63.743 62.100 -0.121 0.000 1.150 72 T CB -0.579 68.252 68.868 -0.062 0.000 0.864 72 T HN 0.609 nan 8.240 nan 0.000 0.427 73 A N 0.647 123.443 122.820 -0.040 0.000 1.908 73 A HA -0.158 4.162 4.320 0.000 0.000 0.218 73 A C 2.134 179.697 177.584 -0.036 0.000 1.181 73 A CA 1.910 53.928 52.037 -0.031 0.000 0.627 73 A CB -1.107 17.900 19.000 0.012 0.000 0.818 73 A HN 0.621 nan 8.150 nan 0.000 0.445 74 Y N 0.493 120.735 120.300 -0.097 0.000 2.200 74 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 74 Y C 2.625 178.453 175.900 -0.119 0.000 1.137 74 Y CA 1.170 59.218 58.100 -0.088 0.000 1.163 74 Y CB -0.558 37.862 38.460 -0.067 0.000 0.988 74 Y HN 0.306 nan 8.280 nan 0.000 0.518 75 A N 0.692 123.392 122.820 -0.200 0.000 1.877 75 A HA -0.123 4.197 4.320 0.000 0.000 0.216 75 A C 2.455 179.791 177.584 -0.413 0.000 1.186 75 A CA 2.018 53.853 52.037 -0.337 0.000 0.620 75 A CB -1.575 17.235 19.000 -0.316 0.000 0.822 75 A HN 0.618 nan 8.150 nan 0.000 0.443 76 A N -0.358 122.215 122.820 -0.412 0.000 1.865 76 A HA -0.227 4.094 4.320 0.000 0.000 0.217 76 A C 2.271 179.734 177.584 -0.202 0.000 1.191 76 A CA 1.937 53.804 52.037 -0.282 0.000 0.623 76 A CB -0.622 18.284 19.000 -0.157 0.000 0.826 76 A HN 0.541 nan 8.150 nan 0.000 0.444 77 R N -0.924 119.442 120.500 -0.223 0.000 2.094 77 R HA -0.181 4.159 4.340 0.000 0.000 0.239 77 R C 2.364 178.521 176.300 -0.239 0.000 1.137 77 R CA 1.697 57.676 56.100 -0.201 0.000 0.943 77 R CB -0.216 29.971 30.300 -0.188 0.000 0.850 77 R HN 0.376 nan 8.270 nan 0.000 0.433 78 R N 0.333 120.602 120.500 -0.385 0.000 2.120 78 R HA -0.084 4.256 4.340 0.000 0.000 0.234 78 R C 1.970 178.150 176.300 -0.200 0.000 1.123 78 R CA 0.940 56.835 56.100 -0.342 0.000 0.975 78 R CB -0.380 29.612 30.300 -0.515 0.000 0.866 78 R HN 0.347 nan 8.270 nan 0.000 0.446 79 L N 0.155 121.272 121.223 -0.176 0.000 2.629 79 L HA 0.199 4.540 4.340 0.000 0.000 0.230 79 L C 0.791 177.628 176.870 -0.054 0.000 1.151 79 L CA 0.205 54.992 54.840 -0.088 0.000 0.924 79 L CB -0.117 41.915 42.059 -0.045 0.000 1.137 79 L HN 0.285 nan 8.230 nan 0.000 0.457 80 G N 1.036 109.788 108.800 -0.080 0.000 2.283 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 80 G C -0.106 174.763 174.900 -0.052 0.000 1.029 80 G CA 0.323 45.386 45.100 -0.062 0.000 0.840 80 G HN 0.306 nan 8.290 nan 0.000 0.505 81 L N -0.782 120.412 121.223 -0.048 0.000 2.323 81 L HA 0.614 4.954 4.340 0.000 0.000 0.265 81 L C -2.156 174.635 176.870 -0.132 0.000 1.012 81 L CA -2.710 52.097 54.840 -0.055 0.000 0.820 81 L CB 2.328 44.427 42.059 0.066 0.000 1.334 81 L HN -0.124 nan 8.230 nan 0.000 0.427 82 P HA 0.426 nan 4.420 nan 0.000 0.276 82 P C -1.497 175.457 177.300 -0.577 0.000 1.252 82 P CA -0.416 62.388 63.100 -0.492 0.000 0.802 82 P CB 1.136 32.390 31.700 -0.743 0.000 1.035 83 A N 0.585 123.180 122.820 -0.374 0.000 2.455 83 A HA 0.696 5.016 4.320 0.000 0.000 0.300 83 A C -1.007 176.599 177.584 0.037 0.000 1.040 83 A CA -0.349 51.621 52.037 -0.113 0.000 0.697 83 A CB 1.048 20.031 19.000 -0.028 0.000 1.265 83 A HN 0.390 nan 8.150 nan 0.000 0.407 84 T N 3.175 117.837 114.554 0.180 0.000 2.841 84 T HA 0.544 4.894 4.350 0.000 0.000 0.285 84 T C -0.589 174.202 174.700 0.153 0.000 0.991 84 T CA -0.275 61.938 62.100 0.187 0.000 0.966 84 T CB 0.719 69.728 68.868 0.234 0.000 0.962 84 T HN 0.448 nan 8.240 nan 0.000 0.438 85 I N 3.639 124.280 120.570 0.119 0.000 2.362 85 I HA 0.399 4.569 4.170 0.000 0.000 0.289 85 I C -0.138 176.042 176.117 0.105 0.000 0.994 85 I CA -0.953 60.413 61.300 0.110 0.000 1.158 85 I CB 1.460 39.508 38.000 0.079 0.000 1.315 85 I HN 0.313 nan 8.210 nan 0.000 0.451 86 V N 7.165 127.148 119.914 0.115 0.000 2.350 86 V HA 0.478 4.599 4.120 0.000 0.000 0.276 86 V C 0.195 176.336 176.094 0.078 0.000 1.028 86 V CA -0.611 61.744 62.300 0.093 0.000 0.860 86 V CB 1.732 33.611 31.823 0.093 0.000 0.990 86 V HN 0.583 nan 8.190 nan 0.000 0.453 87 V N 4.046 123.996 119.914 0.060 0.000 2.914 87 V HA 0.800 4.921 4.120 0.000 0.000 0.314 87 V C -2.670 173.447 176.094 0.038 0.000 1.084 87 V CA -2.558 59.772 62.300 0.049 0.000 0.963 87 V CB 2.398 34.247 31.823 0.045 0.000 1.025 87 V HN 0.633 nan 8.190 nan 0.000 0.432 88 P HA 0.172 nan 4.420 nan 0.000 0.274 88 P C 0.920 178.234 177.300 0.024 0.000 1.237 88 P CA 0.330 63.445 63.100 0.025 0.000 0.793 88 P CB 1.458 33.171 31.700 0.021 0.000 0.977 89 S N 0.106 115.818 115.700 0.020 0.000 2.469 89 S HA -0.118 4.353 4.470 0.000 0.000 0.238 89 S C 1.204 175.815 174.600 0.018 0.000 0.998 89 S CA 1.482 59.693 58.200 0.019 0.000 0.957 89 S CB -1.726 61.484 63.200 0.016 0.000 0.764 89 S HN 0.637 nan 8.310 nan 0.000 0.514 90 T N -0.131 114.434 114.554 0.018 0.000 3.406 90 T HA 0.300 4.651 4.350 0.000 0.000 0.244 90 T C 0.060 174.772 174.700 0.019 0.000 0.949 90 T CA -0.439 61.671 62.100 0.018 0.000 0.926 90 T CB -0.588 68.290 68.868 0.017 0.000 1.089 90 T HN 0.213 nan 8.240 nan 0.000 0.604 91 T N 3.842 118.409 114.554 0.021 0.000 2.824 91 T HA 0.502 4.853 4.350 0.000 0.000 0.280 91 T C -2.559 172.154 174.700 0.020 0.000 0.995 91 T CA -1.284 60.829 62.100 0.022 0.000 1.009 91 T CB 1.369 70.252 68.868 0.025 0.000 0.955 91 T HN 0.103 nan 8.240 nan 0.000 0.452 92 P HA 0.229 nan 4.420 nan 0.000 0.268 92 P C 0.500 177.811 177.300 0.018 0.000 1.204 92 P CA -0.243 62.868 63.100 0.018 0.000 0.768 92 P CB 0.455 32.166 31.700 0.017 0.000 0.842 93 A N 3.636 126.467 122.820 0.017 0.000 1.940 93 A HA -0.158 4.163 4.320 0.000 0.000 0.219 93 A C 1.894 179.488 177.584 0.017 0.000 1.176 93 A CA 1.299 53.346 52.037 0.017 0.000 0.631 93 A CB -1.152 17.857 19.000 0.015 0.000 0.814 93 A HN 0.534 nan 8.150 nan 0.000 0.446 94 L N -0.059 121.173 121.223 0.016 0.000 2.131 94 L HA -0.109 4.231 4.340 0.000 0.000 0.210 94 L C 2.447 179.327 176.870 0.017 0.000 1.092 94 L CA 2.372 57.221 54.840 0.015 0.000 0.759 94 L CB -1.626 40.442 42.059 0.014 0.000 0.903 94 L HN 0.414 nan 8.230 nan 0.000 0.435 95 T N -0.322 114.243 114.554 0.018 0.000 2.857 95 T HA -0.068 4.282 4.350 0.000 0.000 0.266 95 T C 2.036 176.749 174.700 0.022 0.000 1.048 95 T CA 0.857 62.969 62.100 0.019 0.000 1.139 95 T CB 0.043 68.924 68.868 0.021 0.000 0.874 95 T HN 0.208 nan 8.240 nan 0.000 0.455 96 I N 0.979 121.563 120.570 0.023 0.000 2.315 96 I HA -0.119 4.051 4.170 0.000 0.000 0.248 96 I C 2.693 178.824 176.117 0.024 0.000 1.117 96 I CA 0.993 62.309 61.300 0.026 0.000 1.404 96 I CB -0.263 37.753 38.000 0.026 0.000 1.071 96 I HN 0.119 nan 8.210 nan 0.000 0.419 97 E N 0.718 120.931 120.200 0.021 0.000 2.077 97 E HA -0.215 4.136 4.350 0.000 0.000 0.193 97 E C 2.200 178.812 176.600 0.019 0.000 0.989 97 E CA 1.011 57.422 56.400 0.019 0.000 0.800 97 E CB -0.312 29.398 29.700 0.017 0.000 0.746 97 E HN 0.393 nan 8.360 nan 0.000 0.452 98 R N 0.020 120.531 120.500 0.018 0.000 2.091 98 R HA -0.159 4.181 4.340 0.000 0.000 0.238 98 R C 2.287 178.600 176.300 0.021 0.000 1.136 98 R CA 0.960 57.070 56.100 0.017 0.000 0.959 98 R CB -0.191 30.117 30.300 0.014 0.000 0.856 98 R HN 0.079 nan 8.270 nan 0.000 0.437 99 L N 1.136 122.373 121.223 0.023 0.000 1.994 99 L HA -0.182 4.158 4.340 0.000 0.000 0.208 99 L C 2.098 178.984 176.870 0.027 0.000 1.071 99 L CA 1.841 56.697 54.840 0.027 0.000 0.745 99 L CB -0.701 41.376 42.059 0.031 0.000 0.892 99 L HN 0.065 nan 8.230 nan 0.000 0.431 100 K N -0.581 119.834 120.400 0.026 0.000 2.103 100 K HA -0.149 4.172 4.320 0.000 0.000 0.207 100 K C 1.596 178.208 176.600 0.021 0.000 1.048 100 K CA 1.253 57.554 56.287 0.024 0.000 0.930 100 K CB -0.176 32.338 32.500 0.024 0.000 0.716 100 K HN 0.300 nan 8.250 nan 0.000 0.444 101 N N 1.058 119.770 118.700 0.021 0.000 2.609 101 N HA -0.099 4.642 4.740 0.000 0.000 0.190 101 N C 0.595 176.121 175.510 0.027 0.000 1.157 101 N CA 0.769 53.831 53.050 0.021 0.000 0.918 101 N CB 0.201 38.700 38.487 0.020 0.000 0.978 101 N HN 0.207 nan 8.380 nan 0.000 0.448 102 E N -0.541 119.677 120.200 0.030 0.000 2.463 102 E HA 0.155 4.506 4.350 0.000 0.000 0.193 102 E C 0.889 177.498 176.600 0.014 0.000 1.041 102 E CA -0.149 56.275 56.400 0.041 0.000 0.879 102 E CB 0.172 29.905 29.700 0.056 0.000 0.997 102 E HN 0.326 nan 8.360 nan 0.000 0.478 103 G N 1.225 110.029 108.800 0.007 0.000 2.141 103 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 103 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 103 G C 0.465 175.356 174.900 -0.015 0.000 0.982 103 G CA 0.257 45.351 45.100 -0.009 0.000 0.662 103 G HN 0.485 nan 8.290 nan 0.000 0.527 104 A N -0.398 122.421 122.820 -0.001 0.000 2.279 104 A HA 0.829 5.149 4.320 0.000 0.000 0.303 104 A C 0.545 178.144 177.584 0.026 0.000 1.108 104 A CA 0.588 52.628 52.037 0.005 0.000 0.830 104 A CB 0.819 19.829 19.000 0.017 0.000 1.106 104 A HN 0.650 nan 8.150 nan 0.000 0.493 105 T N 1.025 115.606 114.554 0.045 0.000 2.845 105 T HA 0.486 4.836 4.350 0.000 0.000 0.288 105 T C -0.439 174.306 174.700 0.075 0.000 0.980 105 T CA -0.099 62.042 62.100 0.068 0.000 1.071 105 T CB 0.815 69.748 68.868 0.108 0.000 0.941 105 T HN 0.408 nan 8.240 nan 0.000 0.487 106 V N 3.538 123.491 119.914 0.065 0.000 2.378 106 V HA 0.364 4.484 4.120 0.000 0.000 0.288 106 V C -0.028 176.104 176.094 0.064 0.000 1.016 106 V CA -0.811 61.527 62.300 0.063 0.000 0.840 106 V CB 1.526 33.379 31.823 0.049 0.000 0.994 106 V HN 0.758 nan 8.190 nan 0.000 0.431 107 E N 3.739 123.982 120.200 0.072 0.000 2.014 107 E HA 0.369 4.719 4.350 0.000 0.000 0.275 107 E C -0.703 175.929 176.600 0.052 0.000 0.997 107 E CA -0.158 56.281 56.400 0.065 0.000 0.804 107 E CB 1.209 30.954 29.700 0.076 0.000 1.090 107 E HN 0.487 nan 8.360 nan 0.000 0.401 108 V N 5.691 125.631 119.914 0.042 0.000 2.389 108 V HA 0.166 4.286 4.120 0.000 0.000 0.264 108 V C 0.570 176.681 176.094 0.029 0.000 1.049 108 V CA -0.295 62.026 62.300 0.035 0.000 0.932 108 V CB 0.896 32.737 31.823 0.030 0.000 1.011 108 V HN 0.498 nan 8.190 nan 0.000 0.475 109 V N 4.898 124.829 119.914 0.028 0.000 3.653 109 V HA 0.752 4.872 4.120 0.000 0.000 0.281 109 V C 1.291 177.396 176.094 0.018 0.000 1.132 109 V CA 0.470 62.783 62.300 0.022 0.000 0.915 109 V CB 1.789 33.625 31.823 0.021 0.000 1.241 109 V HN 0.873 nan 8.190 nan 0.000 0.441 110 G N -0.307 108.501 108.800 0.014 0.000 2.468 110 G HA2 0.133 4.093 3.960 0.000 0.000 0.264 110 G HA3 0.133 4.093 3.960 0.000 0.000 0.264 110 G C 0.537 175.445 174.900 0.013 0.000 1.460 110 G CA 0.573 45.680 45.100 0.012 0.000 1.060 110 G HN 0.886 nan 8.290 nan 0.000 0.543 111 E N -1.657 118.550 120.200 0.011 0.000 2.400 111 E HA 0.125 4.476 4.350 0.000 0.000 0.195 111 E C 0.890 177.497 176.600 0.011 0.000 1.012 111 E CA -0.012 56.396 56.400 0.012 0.000 0.875 111 E CB 0.035 29.742 29.700 0.011 0.000 0.859 111 E HN 0.303 nan 8.360 nan 0.000 0.498 112 M N 1.735 121.340 119.600 0.009 0.000 2.143 112 M HA 0.092 4.572 4.480 0.000 0.000 0.348 112 M C 0.110 176.414 176.300 0.006 0.000 1.375 112 M CA -0.567 54.737 55.300 0.007 0.000 1.124 112 M CB 1.180 33.783 32.600 0.005 0.000 1.669 112 M HN 0.100 nan 8.290 nan 0.000 0.469 113 L N 2.549 123.775 121.223 0.005 0.000 2.089 113 L HA -0.269 4.071 4.340 0.000 0.000 0.213 113 L C 1.874 178.743 176.870 -0.001 0.000 1.079 113 L CA 1.898 56.739 54.840 0.002 0.000 0.758 113 L CB -0.952 41.104 42.059 -0.005 0.000 0.891 113 L HN 0.686 nan 8.230 nan 0.000 0.433 114 D N -0.884 119.514 120.400 -0.004 0.000 2.182 114 D HA -0.223 4.417 4.640 0.000 0.000 0.201 114 D C 2.024 178.320 176.300 -0.007 0.000 0.986 114 D CA 1.092 55.088 54.000 -0.007 0.000 0.847 114 D CB 0.216 41.013 40.800 -0.005 0.000 0.942 114 D HN 0.536 nan 8.370 nan 0.000 0.467 115 E N 0.614 120.812 120.200 -0.003 0.000 2.051 115 E HA -0.170 4.180 4.350 0.000 0.000 0.192 115 E C 2.123 178.722 176.600 -0.002 0.000 0.991 115 E CA 0.919 57.316 56.400 -0.004 0.000 0.799 115 E CB 0.060 29.761 29.700 0.001 0.000 0.748 115 E HN 0.143 nan 8.360 nan 0.000 0.449 116 A N 1.115 123.940 122.820 0.008 0.000 1.883 116 A HA -0.208 4.112 4.320 0.000 0.000 0.217 116 A C 2.160 179.753 177.584 0.014 0.000 1.186 116 A CA 1.487 53.536 52.037 0.020 0.000 0.624 116 A CB -0.729 18.291 19.000 0.034 0.000 0.822 116 A HN 0.292 nan 8.150 nan 0.000 0.444 117 I N -0.495 120.079 120.570 0.007 0.000 2.163 117 I HA -0.329 3.842 4.170 0.000 0.000 0.243 117 I C 2.842 178.904 176.117 -0.093 0.000 1.085 117 I CA 1.666 62.958 61.300 -0.013 0.000 1.347 117 I CB -0.502 37.500 38.000 0.003 0.000 1.044 117 I HN 0.468 nan 8.210 nan 0.000 0.408 118 Q N 0.060 119.821 119.800 -0.065 0.000 2.119 118 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 118 Q C 2.309 178.256 176.000 -0.088 0.000 0.972 118 Q CA 1.225 56.980 55.803 -0.080 0.000 0.847 118 Q CB -0.269 28.440 28.738 -0.049 0.000 0.903 118 Q HN 0.390 nan 8.270 nan 0.000 0.433 119 L N 1.024 122.212 121.223 -0.057 0.000 2.046 119 L HA -0.126 4.214 4.340 0.000 0.000 0.208 119 L C 2.189 179.026 176.870 -0.055 0.000 1.077 119 L CA 2.074 56.888 54.840 -0.044 0.000 0.747 119 L CB -0.884 41.168 42.059 -0.011 0.000 0.896 119 L HN 0.105 nan 8.230 nan 0.000 0.432 120 A N -0.353 122.424 122.820 -0.072 0.000 1.865 120 A HA -0.259 4.061 4.320 0.000 0.000 0.217 120 A C 2.349 179.800 177.584 -0.222 0.000 1.191 120 A CA 2.183 54.166 52.037 -0.091 0.000 0.623 120 A CB -0.595 18.343 19.000 -0.102 0.000 0.826 120 A HN 0.523 nan 8.150 nan 0.000 0.444 121 K N -0.444 119.729 120.400 -0.379 0.000 2.057 121 K HA -0.078 4.242 4.320 0.000 0.000 0.207 121 K C 2.314 178.815 176.600 -0.164 0.000 1.049 121 K CA 1.112 57.193 56.287 -0.343 0.000 0.931 121 K CB -0.345 31.970 32.500 -0.307 0.000 0.714 121 K HN 0.458 nan 8.250 nan 0.000 0.440 122 A N 1.521 124.263 122.820 -0.131 0.000 1.902 122 A HA -0.143 4.178 4.320 0.000 0.000 0.217 122 A C 2.135 179.639 177.584 -0.133 0.000 1.181 122 A CA 1.244 53.214 52.037 -0.111 0.000 0.623 122 A CB -0.646 18.298 19.000 -0.094 0.000 0.818 122 A HN 0.160 nan 8.150 nan 0.000 0.443 123 L N -0.745 120.408 121.223 -0.116 0.000 2.042 123 L HA -0.232 4.108 4.340 0.000 0.000 0.210 123 L C 2.712 179.477 176.870 -0.176 0.000 1.076 123 L CA 1.948 56.683 54.840 -0.176 0.000 0.749 123 L CB -0.452 41.629 42.059 0.036 0.000 0.893 123 L HN 0.645 nan 8.230 nan 0.000 0.432 124 E N 0.698 120.902 120.200 0.007 0.000 2.028 124 E HA -0.294 4.057 4.350 0.000 0.000 0.191 124 E C 2.238 178.818 176.600 -0.032 0.000 0.988 124 E CA 1.426 57.879 56.400 0.088 0.000 0.799 124 E CB 0.038 29.804 29.700 0.111 0.000 0.755 124 E HN 0.309 nan 8.360 nan 0.000 0.447 125 K N 0.114 120.471 120.400 -0.071 0.000 2.097 125 K HA -0.144 4.177 4.320 0.000 0.000 0.206 125 K C 1.658 178.182 176.600 -0.126 0.000 1.049 125 K CA 1.610 57.850 56.287 -0.079 0.000 0.933 125 K CB 0.003 32.461 32.500 -0.071 0.000 0.717 125 K HN 0.017 nan 8.250 nan 0.000 0.442 126 N N 0.535 119.121 118.700 -0.189 0.000 2.463 126 N HA 0.005 4.746 4.740 0.000 0.000 0.181 126 N C -0.853 174.460 175.510 -0.329 0.000 1.078 126 N CA 0.334 53.246 53.050 -0.229 0.000 0.902 126 N CB 0.313 38.659 38.487 -0.235 0.000 0.970 126 N HN 0.137 nan 8.380 nan 0.000 0.451 127 N N 0.552 118.980 118.700 -0.453 0.000 2.483 127 N HA 0.281 5.021 4.740 0.000 0.000 0.267 127 N C -2.863 172.457 175.510 -0.317 0.000 0.998 127 N CA -1.302 51.373 53.050 -0.624 0.000 0.918 127 N CB 1.926 39.437 38.487 -1.628 0.000 1.215 127 N HN -0.078 nan 8.380 nan 0.000 0.500 128 P HA 0.099 nan 4.420 nan 0.000 0.262 128 P C 0.918 178.283 177.300 0.108 0.000 1.199 128 P CA 0.728 63.818 63.100 -0.017 0.000 0.763 128 P CB 0.422 32.109 31.700 -0.022 0.000 0.790 129 G N 1.245 110.121 108.800 0.127 0.000 2.176 129 G HA2 -0.194 3.767 3.960 0.000 0.000 0.232 129 G HA3 -0.194 3.767 3.960 0.000 0.000 0.232 129 G C -0.506 174.517 174.900 0.205 0.000 0.986 129 G CA -0.768 44.418 45.100 0.144 0.000 0.643 129 G HN 0.324 nan 8.290 nan 0.000 0.522 130 W N 0.476 121.725 121.300 -0.085 0.000 2.315 130 W HA 0.629 5.290 4.660 0.000 0.000 0.316 130 W C 0.215 176.688 176.519 -0.077 0.000 1.211 130 W CA -0.738 56.553 57.345 -0.090 0.000 1.201 130 W CB 1.357 30.764 29.460 -0.089 0.000 1.184 130 W HN 0.136 nan 8.180 nan 0.000 0.544 131 V N 4.767 124.694 119.914 0.022 0.000 2.487 131 V HA 0.212 4.332 4.120 0.000 0.000 0.298 131 V C -0.922 175.302 176.094 0.217 0.000 1.028 131 V CA -1.490 60.849 62.300 0.065 0.000 0.860 131 V CB 1.214 32.995 31.823 -0.070 0.000 0.991 131 V HN 0.378 nan 8.190 nan 0.000 0.427 132 Y N 5.511 125.877 120.300 0.110 0.000 2.404 132 Y HA 0.467 5.018 4.550 0.000 0.000 0.344 132 Y C 0.034 176.011 175.900 0.129 0.000 0.995 132 Y CA -0.878 57.298 58.100 0.127 0.000 1.201 132 Y CB 0.783 39.307 38.460 0.107 0.000 1.151 132 Y HN 0.441 nan 8.280 nan 0.000 0.517 133 I N 6.278 126.767 120.570 -0.135 0.000 2.308 133 I HA 0.065 4.235 4.170 0.000 0.000 0.293 133 I C 0.019 175.841 176.117 -0.492 0.000 1.078 133 I CA 0.188 61.370 61.300 -0.197 0.000 1.292 133 I CB 0.473 38.447 38.000 -0.043 0.000 1.423 133 I HN 0.546 nan 8.210 nan 0.000 0.493 134 S N 8.761 124.188 115.700 -0.455 0.000 2.542 134 S HA 0.447 4.917 4.470 0.000 0.000 0.245 134 S C -1.641 172.942 174.600 -0.029 0.000 1.325 134 S CA -1.231 56.756 58.200 -0.355 0.000 1.176 134 S CB 0.973 63.925 63.200 -0.412 0.000 1.045 134 S HN 0.271 nan 8.310 nan 0.000 0.481 135 P HA -0.048 nan 4.420 nan 0.000 0.221 135 P C 1.038 178.589 177.300 0.417 0.000 1.145 135 P CA 0.575 63.811 63.100 0.228 0.000 0.795 135 P CB 0.010 31.847 31.700 0.228 0.000 0.775 136 F N 1.482 121.546 119.950 0.190 0.000 2.216 136 F HA -0.201 4.326 4.527 0.000 0.000 0.300 136 F C 0.693 176.672 175.800 0.300 0.000 1.085 136 F CA 1.774 59.903 58.000 0.214 0.000 1.326 136 F CB 0.023 39.107 39.000 0.141 0.000 1.027 136 F HN 0.009 nan 8.300 nan 0.000 0.497 137 D N -2.926 117.657 120.400 0.305 0.000 2.538 137 D HA 0.087 4.728 4.640 0.000 0.000 0.241 137 D C -0.587 175.743 176.300 0.050 0.000 1.297 137 D CA -0.227 53.895 54.000 0.203 0.000 0.804 137 D CB -0.534 40.395 40.800 0.214 0.000 1.122 137 D HN 0.038 nan 8.370 nan 0.000 0.519 138 D N 1.856 122.205 120.400 -0.085 0.000 2.467 138 D HA 0.159 4.799 4.640 0.000 0.000 0.220 138 D C -1.338 174.385 176.300 -0.962 0.000 1.103 138 D CA -2.331 51.463 54.000 -0.344 0.000 0.886 138 D CB 1.817 42.488 40.800 -0.214 0.000 1.025 138 D HN -0.105 nan 8.370 nan 0.000 0.514 139 P HA -0.168 nan 4.420 nan 0.000 0.221 139 P C 1.554 178.244 177.300 -1.016 0.000 1.145 139 P CA 0.238 62.178 63.100 -1.934 0.000 0.795 139 P CB 0.586 31.705 31.700 -0.968 0.000 0.775 140 L N -0.631 120.227 121.223 -0.608 0.000 2.131 140 L HA -0.089 4.251 4.340 0.000 0.000 0.210 140 L C 2.650 179.332 176.870 -0.313 0.000 1.092 140 L CA 1.409 56.052 54.840 -0.328 0.000 0.759 140 L CB -1.208 40.734 42.059 -0.196 0.000 0.903 140 L HN -0.075 nan 8.230 nan 0.000 0.435 141 I N -2.079 118.220 120.570 -0.451 0.000 2.286 141 I HA -0.273 3.897 4.170 0.000 0.000 0.245 141 I C 2.120 177.973 176.117 -0.441 0.000 1.104 141 I CA 0.811 61.902 61.300 -0.349 0.000 1.397 141 I CB -0.427 37.437 38.000 -0.227 0.000 1.072 141 I HN 0.343 nan 8.210 nan 0.000 0.417 142 W N 1.470 122.596 121.300 -0.291 0.000 2.358 142 W HA -0.123 4.538 4.660 0.000 0.000 0.303 142 W C 2.329 178.718 176.519 -0.216 0.000 1.208 142 W CA 0.565 57.754 57.345 -0.260 0.000 1.274 142 W CB -1.530 27.905 29.460 -0.042 0.000 1.138 142 W HN 0.246 nan 8.180 nan 0.000 0.515 143 E N -0.161 120.039 120.200 -0.000 0.000 2.209 143 E HA -0.114 4.236 4.350 0.000 0.000 0.196 143 E C 2.476 179.016 176.600 -0.101 0.000 0.993 143 E CA 1.223 57.607 56.400 -0.026 0.000 0.819 143 E CB -0.604 29.059 29.700 -0.061 0.000 0.745 143 E HN 0.282 nan 8.360 nan 0.000 0.477 144 G N 0.158 108.853 108.800 -0.176 0.000 2.534 144 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 144 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 144 G C 1.077 175.926 174.900 -0.084 0.000 1.128 144 G CA 0.313 45.299 45.100 -0.189 0.000 0.784 144 G HN 0.257 nan 8.290 nan 0.000 0.542 145 H N -0.142 118.945 119.070 0.028 0.000 2.529 145 H HA 0.039 4.595 4.556 0.000 0.000 0.277 145 H C 2.644 177.965 175.328 -0.011 0.000 0.999 145 H CA 0.958 57.041 56.048 0.059 0.000 1.256 145 H CB -0.632 29.250 29.762 0.200 0.000 1.402 145 H HN 0.182 nan 8.280 nan 0.000 0.566 146 T N 0.962 115.562 114.554 0.076 0.000 2.751 146 T HA -0.230 4.121 4.350 0.000 0.000 0.268 146 T C 2.323 177.008 174.700 -0.025 0.000 1.045 146 T CA 2.029 64.133 62.100 0.008 0.000 1.142 146 T CB -0.226 68.620 68.868 -0.036 0.000 0.851 146 T HN 0.665 nan 8.240 nan 0.000 0.474 147 S N 1.035 116.699 115.700 -0.060 0.000 2.402 147 S HA -0.139 4.332 4.470 0.000 0.000 0.233 147 S C 1.971 176.567 174.600 -0.006 0.000 1.030 147 S CA 1.427 59.596 58.200 -0.052 0.000 1.003 147 S CB -0.891 62.222 63.200 -0.145 0.000 0.813 147 S HN 0.619 nan 8.310 nan 0.000 0.477 148 L N 1.085 122.308 121.223 -0.000 0.000 2.012 148 L HA -0.097 4.244 4.340 0.000 0.000 0.210 148 L C 2.496 179.382 176.870 0.026 0.000 1.073 148 L CA 1.703 56.560 54.840 0.028 0.000 0.748 148 L CB -0.411 41.663 42.059 0.024 0.000 0.891 148 L HN 0.267 nan 8.230 nan 0.000 0.431 149 V N -0.054 119.864 119.914 0.007 0.000 2.427 149 V HA -0.264 3.857 4.120 0.000 0.000 0.248 149 V C 2.490 178.536 176.094 -0.081 0.000 1.051 149 V CA 1.896 64.192 62.300 -0.008 0.000 1.048 149 V CB -0.524 31.285 31.823 -0.023 0.000 0.666 149 V HN 0.447 nan 8.190 nan 0.000 0.456 150 K N -0.099 120.251 120.400 -0.082 0.000 2.103 150 K HA -0.239 4.081 4.320 0.000 0.000 0.207 150 K C 2.128 178.690 176.600 -0.064 0.000 1.048 150 K CA 1.807 58.029 56.287 -0.107 0.000 0.930 150 K CB -0.187 32.273 32.500 -0.066 0.000 0.716 150 K HN 0.543 nan 8.250 nan 0.000 0.444 151 E N 0.799 120.996 120.200 -0.004 0.000 2.077 151 E HA -0.150 4.200 4.350 0.000 0.000 0.193 151 E C 2.021 178.647 176.600 0.044 0.000 0.989 151 E CA 0.887 57.304 56.400 0.028 0.000 0.800 151 E CB -0.031 29.704 29.700 0.059 0.000 0.746 151 E HN 0.222 nan 8.360 nan 0.000 0.452 152 L N 0.793 122.058 121.223 0.071 0.000 2.046 152 L HA -0.213 4.127 4.340 0.000 0.000 0.208 152 L C 2.516 179.522 176.870 0.226 0.000 1.077 152 L CA 1.058 56.005 54.840 0.179 0.000 0.747 152 L CB -0.412 41.822 42.059 0.290 0.000 0.896 152 L HN 0.052 nan 8.230 nan 0.000 0.432 153 K N 1.354 121.735 120.400 -0.033 0.000 2.032 153 K HA -0.239 4.081 4.320 0.000 0.000 0.209 153 K C 1.901 178.512 176.600 0.018 0.000 1.048 153 K CA 2.083 58.246 56.287 -0.206 0.000 0.927 153 K CB -0.201 31.984 32.500 -0.525 0.000 0.712 153 K HN 0.559 nan 8.250 nan 0.000 0.441 154 E N -1.632 118.567 120.200 -0.002 0.000 2.358 154 E HA -0.062 4.288 4.350 0.000 0.000 0.195 154 E C 1.109 177.738 176.600 0.048 0.000 1.010 154 E CA 1.281 57.693 56.400 0.020 0.000 0.856 154 E CB 0.009 29.710 29.700 0.001 0.000 0.795 154 E HN 0.177 nan 8.360 nan 0.000 0.504 155 T N 0.867 115.463 114.554 0.070 0.000 3.004 155 T HA 0.191 4.541 4.350 0.000 0.000 0.243 155 T C 0.707 175.449 174.700 0.069 0.000 1.020 155 T CA -0.116 62.015 62.100 0.051 0.000 1.145 155 T CB 0.057 68.941 68.868 0.027 0.000 0.876 155 T HN 0.026 nan 8.240 nan 0.000 0.449 156 L N 2.597 123.909 121.223 0.148 0.000 2.426 156 L HA 0.165 4.505 4.340 0.000 0.000 0.271 156 L C 1.810 178.779 176.870 0.165 0.000 1.169 156 L CA -0.429 54.509 54.840 0.164 0.000 0.836 156 L CB 0.917 43.123 42.059 0.246 0.000 1.112 156 L HN 0.292 nan 8.230 nan 0.000 0.465 157 S N 1.369 117.139 115.700 0.115 0.000 2.395 157 S HA 0.131 4.601 4.470 0.000 0.000 0.225 157 S C 0.656 175.316 174.600 0.101 0.000 1.027 157 S CA 0.264 58.523 58.200 0.097 0.000 0.965 157 S CB 0.126 63.366 63.200 0.068 0.000 0.812 157 S HN 0.677 nan 8.310 nan 0.000 0.482 158 A N 1.804 124.667 122.820 0.072 0.000 2.386 158 A HA 0.622 4.942 4.320 0.000 0.000 0.311 158 A C -0.335 177.158 177.584 -0.151 0.000 1.068 158 A CA -1.142 50.894 52.037 -0.001 0.000 0.743 158 A CB 1.001 19.988 19.000 -0.023 0.000 1.258 158 A HN 0.479 nan 8.150 nan 0.000 0.429 159 K N 2.994 123.180 120.400 -0.355 0.000 2.489 159 K HA 0.243 4.564 4.320 0.000 0.000 0.278 159 K C -2.255 173.959 176.600 -0.645 0.000 1.000 159 K CA -0.642 55.021 56.287 -1.041 0.000 1.012 159 K CB 0.170 31.819 32.500 -1.419 0.000 0.903 159 K HN 0.424 nan 8.250 nan 0.000 0.485 160 P HA -0.044 nan 4.420 nan 0.000 0.269 160 P C 0.501 177.637 177.300 -0.273 0.000 1.215 160 P CA -0.047 62.856 63.100 -0.328 0.000 0.780 160 P CB 0.921 32.486 31.700 -0.225 0.000 0.898 161 G N 1.058 109.735 108.800 -0.205 0.000 2.408 161 G HA2 0.202 4.162 3.960 0.000 0.000 0.217 161 G HA3 0.202 4.162 3.960 0.000 0.000 0.217 161 G C 0.448 175.269 174.900 -0.132 0.000 1.150 161 G CA 0.942 45.943 45.100 -0.166 0.000 0.776 161 G HN 0.920 nan 8.290 nan 0.000 0.542 162 A N -1.310 121.437 122.820 -0.122 0.000 2.586 162 A HA 0.622 4.942 4.320 0.000 0.000 0.290 162 A C -1.930 175.624 177.584 -0.051 0.000 1.086 162 A CA -0.477 51.516 52.037 -0.073 0.000 0.665 162 A CB 1.283 20.227 19.000 -0.094 0.000 1.279 162 A HN 0.369 nan 8.150 nan 0.000 0.423 163 I N 1.754 122.323 120.570 -0.003 0.000 2.468 163 I HA 0.519 4.689 4.170 0.000 0.000 0.285 163 I C -1.336 174.780 176.117 -0.003 0.000 1.039 163 I CA -0.567 60.738 61.300 0.008 0.000 1.074 163 I CB 1.322 39.356 38.000 0.056 0.000 1.228 163 I HN 0.377 nan 8.210 nan 0.000 0.436 164 V N 8.295 128.189 119.914 -0.035 0.000 2.407 164 V HA 0.451 4.571 4.120 0.000 0.000 0.278 164 V C -0.082 175.971 176.094 -0.068 0.000 1.037 164 V CA -0.427 61.842 62.300 -0.052 0.000 0.900 164 V CB 1.314 33.089 31.823 -0.080 0.000 0.983 164 V HN 0.611 nan 8.190 nan 0.000 0.459 165 L N 2.804 123.984 121.223 -0.072 0.000 2.415 165 L HA 0.788 5.128 4.340 0.000 0.000 0.256 165 L C -0.321 176.483 176.870 -0.110 0.000 1.010 165 L CA -0.737 54.035 54.840 -0.112 0.000 0.826 165 L CB 2.033 44.010 42.059 -0.137 0.000 1.405 165 L HN 0.343 nan 8.230 nan 0.000 0.410 166 S N 0.256 115.875 115.700 -0.135 0.000 2.411 166 S HA 0.446 4.916 4.470 0.000 0.000 0.294 166 S C 1.135 175.669 174.600 -0.110 0.000 1.115 166 S CA -0.481 57.654 58.200 -0.107 0.000 1.071 166 S CB 0.656 63.800 63.200 -0.094 0.000 0.967 166 S HN 0.565 nan 8.310 nan 0.000 0.488 167 V N 6.051 125.914 119.914 -0.086 0.000 2.282 167 V HA -0.076 4.044 4.120 0.000 0.000 0.249 167 V C 2.215 178.277 176.094 -0.053 0.000 1.057 167 V CA 1.950 64.202 62.300 -0.080 0.000 1.032 167 V CB -2.065 29.715 31.823 -0.071 0.000 0.645 167 V HN 1.238 nan 8.190 nan 0.000 0.447 168 G N -0.066 108.719 108.800 -0.025 0.000 2.611 168 G HA2 -0.317 3.643 3.960 0.000 0.000 0.301 168 G HA3 -0.317 3.643 3.960 0.000 0.000 0.301 168 G C 0.946 175.867 174.900 0.036 0.000 1.233 168 G CA 0.377 45.490 45.100 0.023 0.000 0.993 168 G HN 1.072 nan 8.290 nan 0.000 0.553 169 G N -0.295 108.551 108.800 0.077 0.000 2.813 169 G HA2 0.472 4.433 3.960 0.000 0.000 0.209 169 G HA3 0.472 4.433 3.960 0.000 0.000 0.209 169 G C 1.737 176.644 174.900 0.011 0.000 1.150 169 G CA 1.771 46.925 45.100 0.091 0.000 0.785 169 G HN 2.548 nan 8.290 nan 0.000 0.535 170 G N -0.925 107.855 108.800 -0.034 0.000 2.307 170 G HA2 -0.168 3.792 3.960 0.000 0.000 0.210 170 G HA3 -0.168 3.792 3.960 0.000 0.000 0.210 170 G C 1.486 176.276 174.900 -0.184 0.000 1.005 170 G CA 0.658 45.671 45.100 -0.145 0.000 0.634 170 G HN 0.980 nan 8.290 nan 0.000 0.496 171 G N 0.963 109.731 108.800 -0.054 0.000 2.529 171 G HA2 -0.042 3.919 3.960 0.000 0.000 0.219 171 G HA3 -0.042 3.919 3.960 0.000 0.000 0.219 171 G C 1.809 176.831 174.900 0.203 0.000 1.177 171 G CA 1.901 47.069 45.100 0.114 0.000 0.773 171 G HN 1.139 nan 8.290 nan 0.000 0.573 172 L N 0.086 121.332 121.223 0.037 0.000 2.042 172 L HA 0.006 4.346 4.340 0.000 0.000 0.210 172 L C 2.568 179.326 176.870 -0.187 0.000 1.076 172 L CA 1.743 56.382 54.840 -0.334 0.000 0.749 172 L CB -0.589 40.971 42.059 -0.832 0.000 0.893 172 L HN 0.237 nan 8.230 nan 0.000 0.432 173 L N -0.809 120.323 121.223 -0.151 0.000 1.976 173 L HA -0.239 4.101 4.340 0.000 0.000 0.209 173 L C 2.557 179.362 176.870 -0.107 0.000 1.071 173 L CA 2.164 56.930 54.840 -0.123 0.000 0.746 173 L CB -1.157 40.834 42.059 -0.113 0.000 0.890 173 L HN 0.395 nan 8.230 nan 0.000 0.432 174 C N 0.219 119.439 119.300 -0.134 0.000 2.413 174 C HA -0.121 4.340 4.460 0.000 0.000 0.276 174 C C 2.795 177.794 174.990 0.014 0.000 1.236 174 C CA 0.795 59.746 59.018 -0.110 0.000 1.735 174 C CB -2.067 25.497 27.740 -0.293 0.000 2.031 174 C HN 0.785 nan 8.230 nan 0.000 0.474 175 G N -0.039 108.827 108.800 0.109 0.000 2.422 175 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 175 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 175 G C 1.667 176.596 174.900 0.050 0.000 1.146 175 G CA 1.255 46.452 45.100 0.161 0.000 0.769 175 G HN 0.417 nan 8.290 nan 0.000 0.547 176 V N 0.692 120.597 119.914 -0.015 0.000 2.358 176 V HA -0.161 3.959 4.120 0.000 0.000 0.246 176 V C 3.042 179.082 176.094 -0.090 0.000 1.047 176 V CA 1.717 63.988 62.300 -0.048 0.000 1.035 176 V CB -0.000 31.779 31.823 -0.072 0.000 0.658 176 V HN 0.379 nan 8.190 nan 0.000 0.452 177 V N -0.919 118.898 119.914 -0.161 0.000 2.453 177 V HA -0.262 3.858 4.120 0.000 0.000 0.247 177 V C 2.155 178.160 176.094 -0.148 0.000 1.048 177 V CA 2.058 64.168 62.300 -0.315 0.000 1.049 177 V CB -0.567 30.987 31.823 -0.449 0.000 0.672 177 V HN 0.573 nan 8.190 nan 0.000 0.457 178 Q N 0.664 120.428 119.800 -0.060 0.000 2.170 178 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 178 Q C 2.253 178.241 176.000 -0.020 0.000 0.976 178 Q CA 1.862 57.657 55.803 -0.012 0.000 0.858 178 Q CB -0.566 28.192 28.738 0.034 0.000 0.907 178 Q HN 0.796 nan 8.270 nan 0.000 0.433 179 G N 0.155 108.940 108.800 -0.025 0.000 2.396 179 G HA2 -0.187 3.773 3.960 0.000 0.000 0.214 179 G HA3 -0.187 3.773 3.960 0.000 0.000 0.214 179 G C 1.247 176.118 174.900 -0.048 0.000 1.166 179 G CA 0.121 45.199 45.100 -0.037 0.000 0.793 179 G HN 0.155 nan 8.290 nan 0.000 0.533 180 L N 0.743 121.959 121.223 -0.011 0.000 2.079 180 L HA 0.008 4.348 4.340 0.000 0.000 0.210 180 L C 2.902 179.808 176.870 0.059 0.000 1.081 180 L CA 1.360 56.243 54.840 0.072 0.000 0.752 180 L CB -0.645 41.486 42.059 0.120 0.000 0.896 180 L HN 0.185 nan 8.230 nan 0.000 0.433 181 R N -0.333 120.183 120.500 0.026 0.000 2.061 181 R HA -0.137 4.204 4.340 0.000 0.000 0.230 181 R C 1.956 178.250 176.300 -0.010 0.000 1.140 181 R CA 1.505 57.627 56.100 0.036 0.000 0.940 181 R CB -0.414 29.905 30.300 0.032 0.000 0.839 181 R HN 0.556 nan 8.270 nan 0.000 0.429 182 E N 0.485 120.662 120.200 -0.038 0.000 2.401 182 E HA -0.108 4.242 4.350 0.000 0.000 0.199 182 E C 1.503 178.034 176.600 -0.115 0.000 1.023 182 E CA 0.834 57.198 56.400 -0.060 0.000 0.859 182 E CB 0.008 29.674 29.700 -0.055 0.000 0.780 182 E HN 0.127 nan 8.360 nan 0.000 0.523 183 V N 0.546 120.351 119.914 -0.182 0.000 3.506 183 V HA 0.129 4.249 4.120 0.000 0.000 0.263 183 V C 1.463 177.328 176.094 -0.381 0.000 1.203 183 V CA 1.024 63.109 62.300 -0.359 0.000 1.133 183 V CB 0.303 31.773 31.823 -0.588 0.000 0.802 183 V HN 0.599 nan 8.190 nan 0.000 0.459 184 G N -1.035 107.667 108.800 -0.162 0.000 2.141 184 G HA2 -0.225 3.736 3.960 0.000 0.000 0.231 184 G HA3 -0.225 3.736 3.960 0.000 0.000 0.231 184 G C -0.032 174.995 174.900 0.211 0.000 0.984 184 G CA 0.023 45.116 45.100 -0.012 0.000 0.660 184 G HN 0.432 nan 8.290 nan 0.000 0.525 185 W N 2.243 123.571 121.300 0.048 0.000 2.637 185 W HA 0.388 5.048 4.660 0.000 0.000 0.420 185 W C 1.404 177.979 176.519 0.094 0.000 0.766 185 W CA -0.448 56.931 57.345 0.058 0.000 2.499 185 W CB -0.312 29.183 29.460 0.057 0.000 1.395 185 W HN 0.541 nan 8.180 nan 0.000 0.802 186 E N 0.578 120.944 120.200 0.276 0.000 2.448 186 E HA -0.219 4.131 4.350 0.000 0.000 0.203 186 E C 0.646 177.335 176.600 0.149 0.000 1.046 186 E CA 1.579 58.124 56.400 0.243 0.000 0.871 186 E CB -0.356 29.436 29.700 0.152 0.000 0.790 186 E HN 0.333 nan 8.360 nan 0.000 0.545 187 D N 0.502 120.964 120.400 0.103 0.000 2.398 187 D HA 0.027 4.667 4.640 0.000 0.000 0.210 187 D C 0.432 176.717 176.300 -0.025 0.000 1.094 187 D CA -0.376 53.611 54.000 -0.021 0.000 0.839 187 D CB -0.115 40.678 40.800 -0.012 0.000 0.963 187 D HN -0.049 nan 8.370 nan 0.000 0.506 188 V N 3.945 123.903 119.914 0.074 0.000 2.446 188 V HA 0.163 4.284 4.120 0.000 0.000 0.276 188 V C -1.835 174.323 176.094 0.107 0.000 1.030 188 V CA -1.028 61.307 62.300 0.059 0.000 1.033 188 V CB 0.501 32.374 31.823 0.085 0.000 0.993 188 V HN 0.135 nan 8.190 nan 0.000 0.477 189 P HA 0.234 nan 4.420 nan 0.000 0.271 189 P C -0.632 176.788 177.300 0.199 0.000 1.218 189 P CA -0.006 63.182 63.100 0.147 0.000 0.780 189 P CB 1.108 32.949 31.700 0.235 0.000 0.901 190 I N 3.632 124.361 120.570 0.266 0.000 2.362 190 I HA 0.337 4.507 4.170 0.000 0.000 0.289 190 I C 0.571 176.827 176.117 0.232 0.000 0.994 190 I CA -0.893 60.533 61.300 0.209 0.000 1.158 190 I CB 1.361 39.477 38.000 0.195 0.000 1.315 190 I HN 0.135 nan 8.210 nan 0.000 0.451 191 I N 6.323 126.974 120.570 0.134 0.000 2.282 191 I HA 0.291 4.461 4.170 0.000 0.000 0.290 191 I C 0.582 176.736 176.117 0.062 0.000 1.090 191 I CA -0.277 61.090 61.300 0.113 0.000 1.231 191 I CB 0.938 38.932 38.000 -0.010 0.000 1.434 191 I HN 0.594 nan 8.210 nan 0.000 0.487 192 A N 8.502 131.376 122.820 0.090 0.000 2.415 192 A HA 0.563 4.883 4.320 0.000 0.000 0.309 192 A C 0.218 177.798 177.584 -0.007 0.000 1.356 192 A CA -0.494 51.559 52.037 0.027 0.000 0.998 192 A CB 0.062 19.084 19.000 0.036 0.000 1.145 192 A HN 0.558 nan 8.150 nan 0.000 0.545 193 M N 2.140 121.715 119.600 -0.041 0.000 2.288 193 M HA 0.451 4.931 4.480 0.000 0.000 0.334 193 M C 0.409 176.662 176.300 -0.078 0.000 1.150 193 M CA 0.111 55.371 55.300 -0.066 0.000 1.118 193 M CB 0.484 33.037 32.600 -0.079 0.000 1.501 193 M HN 0.895 nan 8.290 nan 0.000 0.462 194 E N -0.029 120.110 120.200 -0.102 0.000 2.416 194 E HA 0.561 4.911 4.350 0.000 0.000 0.280 194 E C -1.491 175.016 176.600 -0.155 0.000 1.055 194 E CA -0.899 55.443 56.400 -0.097 0.000 0.825 194 E CB 1.279 30.936 29.700 -0.071 0.000 1.312 194 E HN 0.597 nan 8.360 nan 0.000 0.452 195 T N -0.693 113.786 114.554 -0.125 0.000 2.943 195 T HA 0.554 4.904 4.350 0.000 0.000 0.284 195 T C -0.017 174.620 174.700 -0.106 0.000 1.015 195 T CA -0.724 61.268 62.100 -0.179 0.000 1.042 195 T CB 0.343 69.160 68.868 -0.085 0.000 1.055 195 T HN 0.287 nan 8.240 nan 0.000 0.500 196 F N 1.048 120.996 119.950 -0.004 0.000 2.553 196 F HA 0.484 5.011 4.527 0.000 0.000 0.356 196 F C 1.439 177.229 175.800 -0.015 0.000 1.142 196 F CA 0.282 58.275 58.000 -0.011 0.000 1.322 196 F CB -0.052 38.934 39.000 -0.023 0.000 1.126 196 F HN 0.960 nan 8.300 nan 0.000 0.599 197 G N 0.229 109.152 108.800 0.205 0.000 2.857 197 G HA2 0.543 4.503 3.960 0.000 0.000 0.217 197 G HA3 0.543 4.503 3.960 0.000 0.000 0.217 197 G C 0.290 175.180 174.900 -0.016 0.000 1.357 197 G CA -0.158 44.992 45.100 0.085 0.000 1.033 197 G HN 0.774 nan 8.290 nan 0.000 0.571 198 A N -1.743 120.982 122.820 -0.158 0.000 2.085 198 A HA 0.424 4.745 4.320 0.000 0.000 0.208 198 A C 0.705 177.959 177.584 -0.551 0.000 1.191 198 A CA 0.595 52.394 52.037 -0.396 0.000 0.799 198 A CB -0.110 18.547 19.000 -0.573 0.000 0.877 198 A HN 0.627 nan 8.150 nan 0.000 0.473 199 H N -0.767 118.255 119.070 -0.080 0.000 2.747 199 H HA 0.659 5.216 4.556 0.000 0.000 0.371 199 H C -0.311 174.899 175.328 -0.196 0.000 1.161 199 H CA -0.127 55.823 56.048 -0.163 0.000 1.167 199 H CB 1.849 31.480 29.762 -0.217 0.000 1.732 199 H HN 0.259 nan 8.280 nan 0.000 0.544 200 S N 0.650 116.262 115.700 -0.148 0.000 2.667 200 S HA 0.696 5.166 4.470 0.000 0.000 0.292 200 S C -1.091 173.284 174.600 -0.375 0.000 1.126 200 S CA -0.968 57.142 58.200 -0.150 0.000 0.881 200 S CB 1.415 64.602 63.200 -0.021 0.000 1.132 200 S HN 0.348 nan 8.310 nan 0.000 0.492 201 F N -0.020 119.919 119.950 -0.020 0.000 2.509 201 F HA 0.474 5.001 4.527 0.000 0.000 0.334 201 F C 0.501 176.261 175.800 -0.066 0.000 1.060 201 F CA -0.917 57.065 58.000 -0.030 0.000 0.997 201 F CB 0.687 39.723 39.000 0.059 0.000 1.271 201 F HN 0.592 nan 8.300 nan 0.000 0.488 202 H N 0.626 119.833 119.070 0.228 0.000 3.004 202 H HA 0.377 4.933 4.556 0.000 0.000 0.316 202 H C 0.297 175.703 175.328 0.130 0.000 1.014 202 H CA -0.102 56.029 56.048 0.137 0.000 1.454 202 H CB -0.104 29.725 29.762 0.112 0.000 1.472 202 H HN 0.721 nan 8.280 nan 0.000 0.571 203 A N 2.718 125.650 122.820 0.187 0.000 2.504 203 A HA 0.488 4.809 4.320 0.000 0.000 0.242 203 A C 0.532 178.211 177.584 0.158 0.000 1.100 203 A CA 0.362 52.486 52.037 0.146 0.000 0.786 203 A CB -0.083 18.984 19.000 0.112 0.000 1.050 203 A HN 0.857 nan 8.150 nan 0.000 0.512 204 A N -0.701 122.209 122.820 0.149 0.000 2.437 204 A HA 0.704 5.024 4.320 0.000 0.000 0.292 204 A C -0.067 177.615 177.584 0.163 0.000 1.173 204 A CA 0.089 52.225 52.037 0.166 0.000 0.785 204 A CB 0.722 19.851 19.000 0.215 0.000 1.351 204 A HN 2.220 nan 8.150 nan 0.000 0.431 205 V N -0.779 119.239 119.914 0.172 0.000 2.509 205 V HA 0.657 4.777 4.120 0.000 0.000 0.284 205 V C 0.215 176.441 176.094 0.221 0.000 1.047 205 V CA -0.000 62.390 62.300 0.150 0.000 0.952 205 V CB 0.959 32.848 31.823 0.111 0.000 0.988 205 V HN 1.117 nan 8.190 nan 0.000 0.469 206 K N 2.331 122.805 120.400 0.124 0.000 4.144 206 K HA 0.410 4.730 4.320 0.000 0.000 0.297 206 K C -0.123 176.500 176.600 0.039 0.000 1.142 206 K CA -0.043 56.291 56.287 0.079 0.000 1.670 206 K CB 0.824 33.241 32.500 -0.139 0.000 3.147 206 K HN 0.883 nan 8.250 nan 0.000 0.874 207 E N 0.511 120.688 120.200 -0.037 0.000 2.261 207 E HA 0.348 4.698 4.350 0.000 0.000 0.239 207 E C 0.120 176.708 176.600 -0.020 0.000 0.991 207 E CA -0.153 56.228 56.400 -0.032 0.000 0.847 207 E CB 1.239 30.896 29.700 -0.071 0.000 1.223 207 E HN 0.812 nan 8.360 nan 0.000 0.446 208 G N 3.504 112.305 108.800 0.003 0.000 2.475 208 G HA2 -0.258 3.703 3.960 0.000 0.000 0.198 208 G HA3 -0.258 3.703 3.960 0.000 0.000 0.198 208 G C 0.179 175.092 174.900 0.022 0.000 2.226 208 G CA 0.188 45.293 45.100 0.008 0.000 1.626 208 G HN 0.602 nan 8.290 nan 0.000 0.534 209 K N -0.710 119.706 120.400 0.025 0.000 1.667 209 K HA 0.671 4.991 4.320 0.000 0.000 0.287 209 K C 0.170 176.802 176.600 0.053 0.000 0.799 209 K CA -0.135 56.177 56.287 0.042 0.000 0.408 209 K CB -0.219 32.303 32.500 0.038 0.000 2.856 209 K HN 1.272 nan 8.250 nan 0.000 1.006 210 L N 1.041 122.299 121.223 0.058 0.000 2.503 210 L HA 0.567 4.907 4.340 0.000 0.000 0.287 210 L C 0.195 177.105 176.870 0.066 0.000 1.252 210 L CA -0.325 54.557 54.840 0.070 0.000 0.835 210 L CB 0.146 42.245 42.059 0.066 0.000 1.099 210 L HN 0.503 nan 8.230 nan 0.000 0.516 211 V N 0.258 120.225 119.914 0.087 0.000 2.885 211 V HA 0.310 4.430 4.120 0.000 0.000 0.254 211 V C -0.462 175.701 176.094 0.116 0.000 1.772 211 V CA -0.223 62.138 62.300 0.101 0.000 0.915 211 V CB 2.074 33.955 31.823 0.097 0.000 1.342 211 V HN 1.216 nan 8.190 nan 0.000 0.459 212 T N 7.060 121.672 114.554 0.097 0.000 2.806 212 T HA 0.615 4.965 4.350 0.000 0.000 0.290 212 T C 0.011 174.672 174.700 -0.064 0.000 0.966 212 T CA -0.206 61.925 62.100 0.051 0.000 1.060 212 T CB 0.809 69.712 68.868 0.059 0.000 0.927 212 T HN 0.573 nan 8.240 nan 0.000 0.485 213 L N 4.171 125.308 121.223 -0.143 0.000 2.439 213 L HA 0.363 4.703 4.340 0.000 0.000 0.261 213 L C -2.110 174.543 176.870 -0.362 0.000 1.153 213 L CA -2.405 52.161 54.840 -0.457 0.000 0.808 213 L CB -0.034 41.859 42.059 -0.277 0.000 1.126 213 L HN 0.306 nan 8.230 nan 0.000 0.460 214 P HA -0.001 nan 4.420 nan 0.000 0.267 214 P C 0.260 177.468 177.300 -0.153 0.000 1.205 214 P CA -0.079 62.860 63.100 -0.268 0.000 0.765 214 P CB 0.597 32.124 31.700 -0.287 0.000 0.828 215 K N 4.066 124.437 120.400 -0.048 0.000 2.077 215 K HA -0.215 4.105 4.320 0.000 0.000 0.213 215 K C 1.588 178.164 176.600 -0.039 0.000 1.051 215 K CA 1.613 57.921 56.287 0.034 0.000 0.929 215 K CB -0.320 32.248 32.500 0.113 0.000 0.715 215 K HN 0.367 nan 8.250 nan 0.000 0.451 216 I N 1.721 122.262 120.570 -0.048 0.000 2.381 216 I HA -0.262 3.908 4.170 0.000 0.000 0.255 216 I C 2.248 178.299 176.117 -0.111 0.000 1.140 216 I CA 2.126 63.393 61.300 -0.054 0.000 1.404 216 I CB -1.123 36.842 38.000 -0.058 0.000 1.075 216 I HN 0.484 nan 8.210 nan 0.000 0.433 217 T N -4.342 110.120 114.554 -0.153 0.000 3.031 217 T HA 0.043 4.394 4.350 0.000 0.000 0.254 217 T C 1.983 176.564 174.700 -0.199 0.000 1.060 217 T CA 0.749 62.754 62.100 -0.159 0.000 1.135 217 T CB -0.172 68.606 68.868 -0.151 0.000 0.896 217 T HN 0.103 nan 8.240 nan 0.000 0.472 218 S N 1.379 116.914 115.700 -0.276 0.000 2.383 218 S HA -0.082 4.388 4.470 0.000 0.000 0.229 218 S C 2.146 176.338 174.600 -0.680 0.000 1.030 218 S CA 1.232 59.165 58.200 -0.447 0.000 1.002 218 S CB -0.613 62.263 63.200 -0.540 0.000 0.829 218 S HN 0.473 nan 8.310 nan 0.000 0.467 219 V N 1.665 121.206 119.914 -0.623 0.000 2.379 219 V HA -0.007 4.114 4.120 0.000 0.000 0.245 219 V C 2.238 178.224 176.094 -0.180 0.000 1.044 219 V CA 1.719 63.767 62.300 -0.420 0.000 1.036 219 V CB -0.929 30.787 31.823 -0.178 0.000 0.664 219 V HN 0.432 nan 8.190 nan 0.000 0.453 220 A N -0.108 122.630 122.820 -0.136 0.000 1.930 220 A HA -0.200 4.120 4.320 0.000 0.000 0.217 220 A C 2.369 179.910 177.584 -0.072 0.000 1.175 220 A CA 2.083 54.074 52.037 -0.077 0.000 0.627 220 A CB -0.621 18.322 19.000 -0.095 0.000 0.815 220 A HN 0.655 nan 8.150 nan 0.000 0.443 221 K N -0.301 120.037 120.400 -0.102 0.000 2.025 221 K HA -0.020 4.300 4.320 0.000 0.000 0.207 221 K C 2.129 178.694 176.600 -0.059 0.000 1.049 221 K CA 1.097 57.342 56.287 -0.071 0.000 0.933 221 K CB -0.321 32.138 32.500 -0.068 0.000 0.714 221 K HN 0.333 nan 8.250 nan 0.000 0.438 222 A N 0.981 123.744 122.820 -0.095 0.000 2.019 222 A HA -0.084 4.236 4.320 0.000 0.000 0.219 222 A C 1.915 179.497 177.584 -0.004 0.000 1.164 222 A CA 1.215 53.229 52.037 -0.039 0.000 0.644 222 A CB -0.331 18.640 19.000 -0.049 0.000 0.805 222 A HN 0.342 nan 8.150 nan 0.000 0.449 223 L N -1.888 119.330 121.223 -0.009 0.000 2.556 223 L HA 0.244 4.584 4.340 0.000 0.000 0.226 223 L C 1.542 178.422 176.870 0.018 0.000 1.089 223 L CA 0.401 55.253 54.840 0.020 0.000 0.864 223 L CB -0.301 41.782 42.059 0.040 0.000 1.067 223 L HN 0.504 nan 8.230 nan 0.000 0.477 224 G N 1.857 110.659 108.800 0.002 0.000 2.323 224 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 224 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 224 G C -0.158 174.751 174.900 0.015 0.000 1.040 224 G CA 0.642 45.744 45.100 0.003 0.000 0.942 224 G HN 0.196 nan 8.290 nan 0.000 0.506 225 V N -0.638 119.288 119.914 0.021 0.000 2.975 225 V HA 0.713 4.833 4.120 0.000 0.000 0.318 225 V C -0.108 175.999 176.094 0.021 0.000 1.077 225 V CA -1.416 60.907 62.300 0.038 0.000 1.000 225 V CB 1.690 33.558 31.823 0.074 0.000 1.066 225 V HN 0.266 nan 8.190 nan 0.000 0.452 226 N N 3.460 122.181 118.700 0.035 0.000 2.801 226 N HA 0.306 5.046 4.740 0.000 0.000 0.235 226 N C -0.255 175.272 175.510 0.027 0.000 1.069 226 N CA 0.007 53.078 53.050 0.035 0.000 0.946 226 N CB 0.854 39.373 38.487 0.053 0.000 1.212 226 N HN 0.938 nan 8.380 nan 0.000 0.509 227 T N -3.613 110.904 114.554 -0.063 0.000 2.883 227 T HA 0.237 4.587 4.350 0.000 0.000 0.284 227 T C 1.191 175.755 174.700 -0.227 0.000 1.041 227 T CA -0.707 61.247 62.100 -0.244 0.000 1.007 227 T CB 1.292 69.795 68.868 -0.609 0.000 1.220 227 T HN -0.055 nan 8.240 nan 0.000 0.552 228 V N 1.074 120.764 119.914 -0.374 0.000 2.594 228 V HA 0.074 4.195 4.120 0.000 0.000 0.253 228 V C 2.310 178.086 176.094 -0.530 0.000 1.069 228 V CA 2.729 64.631 62.300 -0.663 0.000 1.082 228 V CB -1.266 30.196 31.823 -0.601 0.000 0.680 228 V HN 1.074 nan 8.190 nan 0.000 0.469 229 G N -0.881 107.674 108.800 -0.410 0.000 2.408 229 G HA2 -0.155 3.806 3.960 0.000 0.000 0.217 229 G HA3 -0.155 3.806 3.960 0.000 0.000 0.217 229 G C 1.737 176.518 174.900 -0.198 0.000 1.150 229 G CA 0.906 45.851 45.100 -0.258 0.000 0.776 229 G HN 0.729 nan 8.290 nan 0.000 0.542 230 A N 0.366 123.080 122.820 -0.177 0.000 1.873 230 A HA -0.056 4.264 4.320 0.000 0.000 0.215 230 A C 2.302 179.833 177.584 -0.087 0.000 1.186 230 A CA 2.173 54.152 52.037 -0.096 0.000 0.616 230 A CB -0.481 18.488 19.000 -0.052 0.000 0.823 230 A HN 0.402 nan 8.150 nan 0.000 0.442 231 Q N -0.172 119.537 119.800 -0.151 0.000 2.135 231 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 231 Q C 1.918 177.827 176.000 -0.153 0.000 0.981 231 Q CA 2.543 58.255 55.803 -0.153 0.000 0.856 231 Q CB -0.870 27.643 28.738 -0.375 0.000 0.902 231 Q HN 0.568 nan 8.270 nan 0.000 0.425 232 T N 0.817 115.243 114.554 -0.213 0.000 2.746 232 T HA -0.126 4.225 4.350 0.000 0.000 0.267 232 T C 1.555 176.249 174.700 -0.009 0.000 1.039 232 T CA 1.136 63.154 62.100 -0.137 0.000 1.142 232 T CB -0.368 68.392 68.868 -0.180 0.000 0.866 232 T HN 0.265 nan 8.240 nan 0.000 0.444 233 L N 1.636 122.856 121.223 -0.005 0.000 2.012 233 L HA -0.035 4.305 4.340 0.000 0.000 0.210 233 L C 2.366 179.388 176.870 0.253 0.000 1.073 233 L CA 1.937 56.846 54.840 0.115 0.000 0.748 233 L CB -0.635 41.459 42.059 0.058 0.000 0.891 233 L HN 0.118 nan 8.230 nan 0.000 0.431 234 K N -0.972 119.507 120.400 0.132 0.000 2.001 234 K HA -0.222 4.098 4.320 0.000 0.000 0.214 234 K C 2.034 178.749 176.600 0.191 0.000 1.050 234 K CA 1.946 58.313 56.287 0.133 0.000 0.934 234 K CB -0.307 32.230 32.500 0.061 0.000 0.718 234 K HN 0.242 nan 8.250 nan 0.000 0.443 235 L N 0.777 122.079 121.223 0.132 0.000 2.187 235 L HA -0.118 4.222 4.340 0.000 0.000 0.213 235 L C 2.106 179.084 176.870 0.180 0.000 1.100 235 L CA 1.423 56.337 54.840 0.123 0.000 0.765 235 L CB -0.939 41.148 42.059 0.047 0.000 0.904 235 L HN 0.268 nan 8.230 nan 0.000 0.437 236 F N -1.714 118.262 119.950 0.043 0.000 2.333 236 F HA -0.291 4.237 4.527 0.000 0.000 0.300 236 F C 1.859 177.568 175.800 -0.151 0.000 1.083 236 F CA 1.187 59.149 58.000 -0.064 0.000 1.395 236 F CB 0.052 38.979 39.000 -0.121 0.000 1.056 236 F HN 0.099 nan 8.300 nan 0.000 0.529 237 Y N -0.485 119.793 120.300 -0.038 0.000 2.509 237 Y HA 0.091 4.642 4.550 0.000 0.000 0.270 237 Y C 1.794 177.633 175.900 -0.102 0.000 1.103 237 Y CA 0.489 58.511 58.100 -0.130 0.000 1.278 237 Y CB -0.138 38.301 38.460 -0.036 0.000 1.087 237 Y HN 0.038 nan 8.280 nan 0.000 0.542 238 E N -1.123 119.141 120.200 0.107 0.000 2.479 238 E HA 0.033 4.383 4.350 0.000 0.000 0.193 238 E C -0.382 176.273 176.600 0.092 0.000 1.049 238 E CA 0.160 56.609 56.400 0.083 0.000 0.870 238 E CB 0.263 30.023 29.700 0.101 0.000 0.944 238 E HN 0.299 nan 8.360 nan 0.000 0.492 239 H N -0.357 118.663 119.070 -0.084 0.000 2.996 239 H HA 0.182 4.738 4.556 0.000 0.000 0.368 239 H C -2.655 172.570 175.328 -0.172 0.000 1.185 239 H CA -2.202 53.795 56.048 -0.084 0.000 1.160 239 H CB 1.886 31.631 29.762 -0.028 0.000 1.820 239 H HN -0.233 nan 8.280 nan 0.000 0.547 240 P HA 0.130 nan 4.420 nan 0.000 0.266 240 P C -0.786 176.385 177.300 -0.215 0.000 1.419 240 P CA 0.590 63.435 63.100 -0.425 0.000 1.112 240 P CB -0.177 31.297 31.700 -0.376 0.000 1.438 241 I N 3.978 124.380 120.570 -0.280 0.000 2.436 241 I HA 0.324 4.494 4.170 0.000 0.000 0.289 241 I C -0.089 175.937 176.117 -0.151 0.000 1.010 241 I CA -1.006 60.273 61.300 -0.034 0.000 1.098 241 I CB 1.442 39.541 38.000 0.164 0.000 1.266 241 I HN 0.051 nan 8.210 nan 0.000 0.434 242 F N 4.232 124.231 119.950 0.082 0.000 2.334 242 F HA 0.254 4.782 4.527 0.000 0.000 0.367 242 F C 0.897 176.769 175.800 0.121 0.000 1.115 242 F CA -0.380 57.672 58.000 0.087 0.000 1.116 242 F CB 1.462 40.475 39.000 0.021 0.000 1.230 242 F HN 0.303 nan 8.300 nan 0.000 0.484 243 S N 3.036 118.920 115.700 0.307 0.000 2.405 243 S HA 0.240 4.710 4.470 0.000 0.000 0.291 243 S C -0.266 174.395 174.600 0.102 0.000 1.137 243 S CA -0.288 57.992 58.200 0.134 0.000 1.061 243 S CB -0.198 62.973 63.200 -0.048 0.000 1.001 243 S HN 0.536 nan 8.310 nan 0.000 0.507 244 E N 3.050 123.286 120.200 0.061 0.000 2.187 244 E HA 0.507 4.857 4.350 0.000 0.000 0.268 244 E C -1.011 175.553 176.600 -0.061 0.000 0.896 244 E CA -0.469 55.943 56.400 0.020 0.000 0.766 244 E CB 1.826 31.535 29.700 0.015 0.000 1.142 244 E HN 0.403 nan 8.360 nan 0.000 0.408 245 V N 4.878 124.731 119.914 -0.101 0.000 2.612 245 V HA 0.650 4.770 4.120 0.000 0.000 0.301 245 V C -0.675 175.128 176.094 -0.485 0.000 1.046 245 V CA -0.526 61.609 62.300 -0.275 0.000 0.946 245 V CB 1.380 33.066 31.823 -0.228 0.000 1.003 245 V HN 0.702 nan 8.190 nan 0.000 0.459 246 I N 3.769 123.939 120.570 -0.667 0.000 3.074 246 I HA 0.604 4.774 4.170 0.000 0.000 0.310 246 I C 0.030 175.684 176.117 -0.772 0.000 1.153 246 I CA 0.045 60.987 61.300 -0.597 0.000 0.993 246 I CB 2.629 40.474 38.000 -0.259 0.000 1.237 246 I HN 0.798 nan 8.210 nan 0.000 0.443 247 S N 2.464 117.945 115.700 -0.365 0.000 2.610 247 S HA 0.296 4.766 4.470 0.000 0.000 0.273 247 S C 0.456 175.051 174.600 -0.008 0.000 1.274 247 S CA -0.384 57.811 58.200 -0.009 0.000 1.023 247 S CB 1.006 64.360 63.200 0.256 0.000 0.962 247 S HN 0.584 nan 8.310 nan 0.000 0.523 248 D N 1.457 121.887 120.400 0.050 0.000 2.158 248 D HA -0.119 4.522 4.640 0.000 0.000 0.197 248 D C 1.911 178.222 176.300 0.018 0.000 0.995 248 D CA 1.617 55.631 54.000 0.024 0.000 0.846 248 D CB -0.285 40.540 40.800 0.040 0.000 0.941 248 D HN 0.647 nan 8.370 nan 0.000 0.456 249 Q N 0.603 120.423 119.800 0.033 0.000 2.020 249 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 249 Q C 2.102 178.106 176.000 0.008 0.000 0.982 249 Q CA 1.146 56.962 55.803 0.022 0.000 0.838 249 Q CB -0.211 28.546 28.738 0.033 0.000 0.899 249 Q HN 0.423 nan 8.270 nan 0.000 0.423 250 E N 0.102 120.308 120.200 0.010 0.000 2.110 250 E HA -0.183 4.167 4.350 0.000 0.000 0.193 250 E C 1.875 178.469 176.600 -0.010 0.000 0.988 250 E CA 0.896 57.296 56.400 0.000 0.000 0.804 250 E CB -0.196 29.503 29.700 -0.002 0.000 0.745 250 E HN 0.390 nan 8.360 nan 0.000 0.458 251 A N 0.891 123.699 122.820 -0.020 0.000 1.855 251 A HA -0.143 4.177 4.320 0.000 0.000 0.215 251 A C 2.510 180.085 177.584 -0.014 0.000 1.191 251 A CA 1.242 53.266 52.037 -0.021 0.000 0.613 251 A CB -0.678 18.304 19.000 -0.031 0.000 0.829 251 A HN 0.125 nan 8.150 nan 0.000 0.442 252 V N -0.066 119.841 119.914 -0.011 0.000 2.407 252 V HA -0.211 3.909 4.120 0.000 0.000 0.248 252 V C 2.671 178.749 176.094 -0.026 0.000 1.055 252 V CA 2.376 64.670 62.300 -0.011 0.000 1.049 252 V CB -1.339 30.482 31.823 -0.004 0.000 0.662 252 V HN 0.603 nan 8.190 nan 0.000 0.455 253 T N 0.475 115.006 114.554 -0.038 0.000 2.821 253 T HA -0.110 4.240 4.350 0.000 0.000 0.267 253 T C 2.122 176.739 174.700 -0.138 0.000 1.046 253 T CA 1.456 63.511 62.100 -0.074 0.000 1.139 253 T CB -0.399 68.429 68.868 -0.067 0.000 0.871 253 T HN 0.572 nan 8.240 nan 0.000 0.454 254 A N 1.346 124.107 122.820 -0.098 0.000 1.908 254 A HA -0.080 4.240 4.320 0.000 0.000 0.218 254 A C 2.273 179.827 177.584 -0.050 0.000 1.181 254 A CA 1.295 53.272 52.037 -0.100 0.000 0.627 254 A CB -0.859 18.190 19.000 0.081 0.000 0.818 254 A HN 0.512 nan 8.150 nan 0.000 0.445 255 I N -0.369 120.199 120.570 -0.003 0.000 2.099 255 I HA -0.318 3.852 4.170 0.000 0.000 0.239 255 I C 2.624 178.771 176.117 0.050 0.000 1.066 255 I CA 1.982 63.315 61.300 0.054 0.000 1.324 255 I CB -0.553 37.466 38.000 0.032 0.000 1.037 255 I HN 0.477 nan 8.210 nan 0.000 0.401 256 E N 0.791 120.979 120.200 -0.020 0.000 2.038 256 E HA -0.274 4.076 4.350 0.000 0.000 0.195 256 E C 2.203 178.760 176.600 -0.071 0.000 1.000 256 E CA 1.353 57.730 56.400 -0.038 0.000 0.803 256 E CB -0.175 29.491 29.700 -0.057 0.000 0.750 256 E HN 0.452 nan 8.360 nan 0.000 0.448 257 K N 0.113 120.395 120.400 -0.197 0.000 2.063 257 K HA -0.166 4.154 4.320 0.000 0.000 0.208 257 K C 2.023 178.574 176.600 -0.082 0.000 1.048 257 K CA 1.231 57.326 56.287 -0.320 0.000 0.928 257 K CB -0.252 31.660 32.500 -0.979 0.000 0.713 257 K HN 0.046 nan 8.250 nan 0.000 0.442 258 F N 0.828 120.709 119.950 -0.115 0.000 2.186 258 F HA -0.151 4.376 4.527 0.000 0.000 0.299 258 F C 2.090 177.924 175.800 0.057 0.000 1.090 258 F CA 0.787 58.856 58.000 0.116 0.000 1.307 258 F CB -0.311 38.792 39.000 0.172 0.000 1.019 258 F HN -0.229 nan 8.300 nan 0.000 0.489 259 V N -0.162 119.791 119.914 0.065 0.000 2.626 259 V HA -0.224 3.896 4.120 0.000 0.000 0.252 259 V C 1.741 177.785 176.094 -0.083 0.000 1.067 259 V CA 2.430 64.710 62.300 -0.033 0.000 1.081 259 V CB -0.457 31.378 31.823 0.021 0.000 0.686 259 V HN 0.239 nan 8.190 nan 0.000 0.468 260 D N -0.300 120.063 120.400 -0.061 0.000 2.162 260 D HA -0.069 4.571 4.640 0.000 0.000 0.205 260 D C 1.849 178.108 176.300 -0.068 0.000 0.964 260 D CA 1.255 55.222 54.000 -0.055 0.000 0.847 260 D CB -0.136 40.640 40.800 -0.039 0.000 0.988 260 D HN 0.471 nan 8.370 nan 0.000 0.480 261 D N 0.203 120.560 120.400 -0.072 0.000 2.137 261 D HA -0.067 4.573 4.640 0.000 0.000 0.202 261 D C 1.366 177.562 176.300 -0.172 0.000 0.970 261 D CA 0.917 54.880 54.000 -0.063 0.000 0.837 261 D CB 0.109 40.945 40.800 0.060 0.000 0.981 261 D HN 0.105 nan 8.370 nan 0.000 0.475 262 E N -0.637 119.330 120.200 -0.388 0.000 2.562 262 E HA 0.110 4.460 4.350 0.000 0.000 0.214 262 E C -0.364 176.029 176.600 -0.346 0.000 0.979 262 E CA -0.053 56.073 56.400 -0.456 0.000 1.002 262 E CB 0.436 29.621 29.700 -0.859 0.000 1.048 262 E HN -0.162 nan 8.360 nan 0.000 0.488 263 K N 0.050 120.292 120.400 -0.262 0.000 3.129 263 K HA -0.151 4.169 4.320 0.000 0.000 0.273 263 K C -1.000 175.534 176.600 -0.110 0.000 1.123 263 K CA 0.498 56.698 56.287 -0.144 0.000 0.800 263 K CB -1.200 31.243 32.500 -0.095 0.000 1.238 263 K HN 0.138 nan 8.250 nan 0.000 0.492 264 I N 0.664 121.151 120.570 -0.138 0.000 2.466 264 I HA 0.277 4.447 4.170 0.000 0.000 0.289 264 I C -0.338 175.859 176.117 0.134 0.000 1.026 264 I CA -1.160 60.153 61.300 0.023 0.000 1.078 264 I CB 1.515 39.593 38.000 0.131 0.000 1.249 264 I HN -0.032 nan 8.210 nan 0.000 0.429 265 L N 8.673 129.960 121.223 0.107 0.000 2.261 265 L HA 0.512 4.852 4.340 0.000 0.000 0.289 265 L C -0.068 176.875 176.870 0.123 0.000 1.059 265 L CA -0.100 54.806 54.840 0.109 0.000 0.816 265 L CB 0.914 43.008 42.059 0.059 0.000 1.191 265 L HN 0.445 nan 8.230 nan 0.000 0.431 266 V N 1.722 121.722 119.914 0.144 0.000 3.096 266 V HA 0.656 4.776 4.120 0.000 0.000 0.319 266 V C 0.081 176.207 176.094 0.054 0.000 1.103 266 V CA -0.912 61.444 62.300 0.094 0.000 1.016 266 V CB 1.546 33.410 31.823 0.070 0.000 1.090 266 V HN 0.752 nan 8.190 nan 0.000 0.449 267 E N 1.885 122.107 120.200 0.036 0.000 2.374 267 E HA 0.245 4.595 4.350 0.000 0.000 0.260 267 E C -1.927 174.681 176.600 0.013 0.000 1.101 267 E CA -1.458 54.958 56.400 0.026 0.000 0.907 267 E CB 0.927 30.643 29.700 0.028 0.000 1.014 267 E HN 0.543 nan 8.360 nan 0.000 0.427 268 P HA -0.271 nan 4.420 nan 0.000 0.216 268 P C 0.987 178.282 177.300 -0.009 0.000 1.153 268 P CA 1.947 65.048 63.100 0.002 0.000 0.858 268 P CB 0.110 31.814 31.700 0.006 0.000 0.789 269 A N -1.097 121.722 122.820 -0.002 0.000 1.873 269 A HA -0.306 4.014 4.320 0.000 0.000 0.218 269 A C 2.510 180.075 177.584 -0.031 0.000 1.193 269 A CA 2.075 54.107 52.037 -0.009 0.000 0.629 269 A CB -1.849 17.160 19.000 0.014 0.000 0.826 269 A HN 0.305 nan 8.150 nan 0.000 0.447 270 C N -0.590 118.692 119.300 -0.030 0.000 2.425 270 C HA 0.015 4.475 4.460 0.000 0.000 0.277 270 C C 2.939 177.869 174.990 -0.099 0.000 1.280 270 C CA 0.992 59.967 59.018 -0.070 0.000 1.744 270 C CB -1.730 25.973 27.740 -0.062 0.000 1.989 270 C HN 0.660 nan 8.230 nan 0.000 0.491 271 G N 0.178 108.940 108.800 -0.063 0.000 2.469 271 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 271 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 271 G C 1.980 176.850 174.900 -0.049 0.000 1.150 271 G CA 1.227 46.298 45.100 -0.049 0.000 0.763 271 G HN 0.735 nan 8.290 nan 0.000 0.561 272 A N 1.296 124.082 122.820 -0.057 0.000 1.892 272 A HA 0.107 4.428 4.320 0.000 0.000 0.218 272 A C 2.871 180.408 177.584 -0.077 0.000 1.188 272 A CA 2.731 54.727 52.037 -0.069 0.000 0.631 272 A CB -1.007 17.947 19.000 -0.076 0.000 0.822 272 A HN 0.947 nan 8.150 nan 0.000 0.447 273 A N -0.338 122.426 122.820 -0.093 0.000 1.865 273 A HA -0.107 4.213 4.320 0.000 0.000 0.217 273 A C 2.187 179.700 177.584 -0.118 0.000 1.191 273 A CA 1.665 53.636 52.037 -0.110 0.000 0.623 273 A CB -0.767 18.154 19.000 -0.132 0.000 0.826 273 A HN 0.498 nan 8.150 nan 0.000 0.444 274 L N -0.657 120.484 121.223 -0.137 0.000 2.127 274 L HA -0.223 4.117 4.340 0.000 0.000 0.211 274 L C 3.016 179.886 176.870 0.001 0.000 1.089 274 L CA 0.956 55.723 54.840 -0.121 0.000 0.757 274 L CB -0.551 41.441 42.059 -0.111 0.000 0.899 274 L HN 0.452 nan 8.230 nan 0.000 0.434 275 A N 0.147 122.990 122.820 0.039 0.000 2.024 275 A HA -0.222 4.099 4.320 0.000 0.000 0.220 275 A C 2.563 180.147 177.584 -0.001 0.000 1.164 275 A CA 1.632 53.707 52.037 0.063 0.000 0.643 275 A CB -0.641 18.361 19.000 0.004 0.000 0.806 275 A HN 0.428 nan 8.150 nan 0.000 0.451 276 A N -0.481 122.306 122.820 -0.056 0.000 1.948 276 A HA -0.054 4.267 4.320 0.000 0.000 0.220 276 A C 2.379 179.908 177.584 -0.093 0.000 1.177 276 A CA 2.403 54.392 52.037 -0.079 0.000 0.636 276 A CB -0.872 18.070 19.000 -0.096 0.000 0.815 276 A HN 1.272 nan 8.150 nan 0.000 0.449 277 V N -3.121 116.713 119.914 -0.134 0.000 2.581 277 V HA -0.011 4.109 4.120 0.000 0.000 0.240 277 V C 2.054 178.076 176.094 -0.121 0.000 1.054 277 V CA 1.167 63.364 62.300 -0.173 0.000 1.076 277 V CB -0.951 30.707 31.823 -0.274 0.000 0.748 277 V HN 0.535 nan 8.190 nan 0.000 0.474 278 Y N 1.554 121.842 120.300 -0.020 0.000 2.241 278 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 278 Y C 2.373 178.264 175.900 -0.013 0.000 1.166 278 Y CA 1.703 59.799 58.100 -0.006 0.000 1.203 278 Y CB -0.021 38.442 38.460 0.005 0.000 0.977 278 Y HN 0.334 nan 8.280 nan 0.000 0.529 279 S N -0.739 115.032 115.700 0.118 0.000 2.573 279 S HA 0.228 4.698 4.470 0.000 0.000 0.244 279 S C 1.139 175.750 174.600 0.019 0.000 0.984 279 S CA 0.387 58.623 58.200 0.060 0.000 1.001 279 S CB 0.125 63.347 63.200 0.037 0.000 0.788 279 S HN 0.620 nan 8.310 nan 0.000 0.456 280 G N 1.162 109.965 108.800 0.005 0.000 2.321 280 G HA2 -0.279 3.682 3.960 0.000 0.000 0.287 280 G HA3 -0.279 3.682 3.960 0.000 0.000 0.287 280 G C 0.738 175.615 174.900 -0.039 0.000 1.018 280 G CA 0.588 45.675 45.100 -0.021 0.000 0.855 280 G HN 0.450 nan 8.290 nan 0.000 0.507 281 V N 0.152 120.036 119.914 -0.051 0.000 2.323 281 V HA -0.219 3.901 4.120 0.000 0.000 0.244 281 V C 3.057 179.092 176.094 -0.098 0.000 1.041 281 V CA 2.288 64.550 62.300 -0.064 0.000 1.025 281 V CB -0.632 31.152 31.823 -0.066 0.000 0.656 281 V HN 0.812 nan 8.190 nan 0.000 0.451 282 V N -1.517 118.328 119.914 -0.114 0.000 2.287 282 V HA -0.314 3.806 4.120 0.000 0.000 0.248 282 V C 2.360 178.374 176.094 -0.134 0.000 1.053 282 V CA 2.284 64.495 62.300 -0.147 0.000 1.027 282 V CB -1.924 29.813 31.823 -0.144 0.000 0.646 282 V HN 0.547 nan 8.190 nan 0.000 0.447 283 C N -0.007 119.232 119.300 -0.101 0.000 2.413 283 C HA -0.130 4.331 4.460 0.000 0.000 0.276 283 C C 2.951 177.895 174.990 -0.077 0.000 1.236 283 C CA 1.552 60.520 59.018 -0.083 0.000 1.735 283 C CB -1.486 26.217 27.740 -0.061 0.000 2.031 283 C HN 0.592 nan 8.230 nan 0.000 0.474 284 R N 0.696 121.155 120.500 -0.067 0.000 2.091 284 R HA -0.105 4.235 4.340 0.000 0.000 0.238 284 R C 2.024 178.282 176.300 -0.071 0.000 1.136 284 R CA 1.502 57.570 56.100 -0.053 0.000 0.959 284 R CB -0.544 29.734 30.300 -0.036 0.000 0.856 284 R HN 0.563 nan 8.270 nan 0.000 0.437 285 L N 0.208 121.362 121.223 -0.116 0.000 2.156 285 L HA -0.146 4.194 4.340 0.000 0.000 0.208 285 L C 2.563 179.343 176.870 -0.150 0.000 1.095 285 L CA 1.164 55.904 54.840 -0.167 0.000 0.770 285 L CB -0.266 41.598 42.059 -0.325 0.000 0.914 285 L HN 0.258 nan 8.230 nan 0.000 0.439 286 Q N -0.455 119.265 119.800 -0.133 0.000 2.137 286 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 286 Q C 2.469 178.426 176.000 -0.071 0.000 0.960 286 Q CA 1.209 56.948 55.803 -0.107 0.000 0.847 286 Q CB -0.114 28.562 28.738 -0.102 0.000 0.915 286 Q HN 0.532 nan 8.270 nan 0.000 0.448 287 A N 1.339 124.122 122.820 -0.061 0.000 1.908 287 A HA -0.179 4.141 4.320 0.000 0.000 0.218 287 A C 1.026 178.590 177.584 -0.032 0.000 1.181 287 A CA 1.151 53.163 52.037 -0.041 0.000 0.627 287 A CB -0.258 18.722 19.000 -0.033 0.000 0.818 287 A HN 0.320 nan 8.150 nan 0.000 0.445 288 E N -1.571 118.609 120.200 -0.034 0.000 2.869 288 E HA 0.511 4.861 4.350 0.000 0.000 0.258 288 E C 1.429 178.016 176.600 -0.021 0.000 1.354 288 E CA -0.189 56.200 56.400 -0.018 0.000 1.065 288 E CB 0.359 30.055 29.700 -0.006 0.000 1.215 288 E HN 0.243 nan 8.360 nan 0.000 0.659 289 A N 0.569 123.388 122.820 -0.001 0.000 1.823 289 A HA -0.169 4.151 4.320 0.000 0.000 0.214 289 A C 1.515 179.099 177.584 -0.001 0.000 1.225 289 A CA 1.331 53.369 52.037 0.002 0.000 0.604 289 A CB -0.583 18.427 19.000 0.018 0.000 0.878 289 A HN 0.627 nan 8.150 nan 0.000 0.450 290 R N -0.497 120.034 120.500 0.051 0.000 2.379 290 R HA -0.256 4.084 4.340 0.000 0.000 0.183 290 R C 0.445 176.733 176.300 -0.020 0.000 0.862 290 R CA 2.030 58.190 56.100 0.101 0.000 0.196 290 R CB -2.319 27.974 30.300 -0.011 0.000 0.592 290 R HN 0.507 nan 8.270 nan 0.000 0.225 291 L N 3.379 124.493 121.223 -0.182 0.000 2.307 291 L HA 0.239 4.579 4.340 0.000 0.000 0.282 291 L C 0.999 177.806 176.870 -0.106 0.000 1.051 291 L CA -0.782 53.951 54.840 -0.178 0.000 0.804 291 L CB 1.526 43.421 42.059 -0.274 0.000 1.197 291 L HN 0.346 nan 8.230 nan 0.000 0.431 292 Q N 1.350 121.102 119.800 -0.080 0.000 2.417 292 Q HA 0.365 4.705 4.340 0.000 0.000 0.241 292 Q C -1.002 174.952 176.000 -0.076 0.000 1.008 292 Q CA -0.391 55.373 55.803 -0.065 0.000 0.901 292 Q CB 0.800 29.505 28.738 -0.054 0.000 1.259 292 Q HN 0.484 nan 8.270 nan 0.000 0.489 293 T N 2.322 116.838 114.554 -0.063 0.000 2.879 293 T HA 0.435 4.785 4.350 0.000 0.000 0.290 293 T C -2.266 172.403 174.700 -0.053 0.000 0.993 293 T CA -1.142 60.920 62.100 -0.063 0.000 0.975 293 T CB 1.257 70.090 68.868 -0.059 0.000 0.981 293 T HN 0.667 nan 8.240 nan 0.000 0.439 294 P HA 0.383 nan 4.420 nan 0.000 0.272 294 P C -1.066 176.187 177.300 -0.080 0.000 1.223 294 P CA -0.721 62.339 63.100 -0.066 0.000 0.784 294 P CB 0.798 32.462 31.700 -0.061 0.000 0.923 295 L N 2.059 123.224 121.223 -0.097 0.000 2.275 295 L HA 0.436 4.776 4.340 0.000 0.000 0.288 295 L C 1.337 178.131 176.870 -0.126 0.000 1.046 295 L CA -0.215 54.557 54.840 -0.114 0.000 0.805 295 L CB 0.608 42.589 42.059 -0.130 0.000 1.193 295 L HN 0.712 nan 8.230 nan 0.000 0.426 296 A N 3.699 126.443 122.820 -0.127 0.000 2.200 296 A HA -0.122 4.198 4.320 0.000 0.000 0.210 296 A C 0.827 178.304 177.584 -0.179 0.000 1.266 296 A CA 1.801 53.756 52.037 -0.136 0.000 0.839 296 A CB -0.805 18.109 19.000 -0.144 0.000 0.813 296 A HN 0.823 nan 8.150 nan 0.000 0.520 297 S N -1.509 114.055 115.700 -0.226 0.000 2.616 297 S HA 0.489 4.959 4.470 0.000 0.000 0.276 297 S C -0.846 173.551 174.600 -0.338 0.000 1.159 297 S CA -0.435 57.552 58.200 -0.355 0.000 1.000 297 S CB 0.227 63.166 63.200 -0.434 0.000 1.117 297 S HN 1.259 nan 8.310 nan 0.000 0.464 298 L N 3.301 124.332 121.223 -0.319 0.000 2.379 298 L HA 0.945 5.286 4.340 0.000 0.000 0.269 298 L C -0.652 176.112 176.870 -0.177 0.000 1.084 298 L CA -0.499 54.212 54.840 -0.215 0.000 0.802 298 L CB 0.958 42.914 42.059 -0.172 0.000 1.175 298 L HN 0.294 nan 8.230 nan 0.000 0.448 299 V N 2.888 122.765 119.914 -0.061 0.000 2.448 299 V HA 0.525 4.645 4.120 0.000 0.000 0.295 299 V C -0.214 175.882 176.094 0.003 0.000 1.025 299 V CA -0.572 61.750 62.300 0.036 0.000 0.859 299 V CB 1.829 33.717 31.823 0.110 0.000 0.988 299 V HN 0.669 nan 8.190 nan 0.000 0.431 300 V N 6.273 126.190 119.914 0.005 0.000 2.398 300 V HA 0.444 4.564 4.120 0.000 0.000 0.286 300 V C 0.099 176.174 176.094 -0.032 0.000 1.026 300 V CA -0.470 61.804 62.300 -0.042 0.000 0.868 300 V CB 1.767 33.541 31.823 -0.080 0.000 0.982 300 V HN 0.666 nan 8.190 nan 0.000 0.443 301 I N 5.295 125.827 120.570 -0.063 0.000 2.308 301 I HA 0.138 4.308 4.170 0.000 0.000 0.293 301 I C 0.056 176.116 176.117 -0.095 0.000 1.078 301 I CA -0.204 61.053 61.300 -0.071 0.000 1.292 301 I CB 1.172 39.098 38.000 -0.122 0.000 1.423 301 I HN 0.328 nan 8.210 nan 0.000 0.493 302 V N 6.752 126.632 119.914 -0.056 0.000 2.287 302 V HA -0.057 4.063 4.120 0.000 0.000 0.246 302 V C 1.367 177.454 176.094 -0.012 0.000 1.165 302 V CA -0.324 61.932 62.300 -0.073 0.000 1.088 302 V CB -0.179 31.645 31.823 0.000 0.000 1.242 302 V HN 1.033 nan 8.190 nan 0.000 0.497 303 C N 1.763 121.044 119.300 -0.031 0.000 2.422 303 C HA 0.341 4.802 4.460 0.000 0.000 0.286 303 C C 1.752 176.821 174.990 0.132 0.000 1.412 303 C CA 0.093 59.150 59.018 0.066 0.000 1.786 303 C CB -1.711 26.046 27.740 0.028 0.000 1.835 303 C HN 1.196 nan 8.230 nan 0.000 0.533 304 G N 0.446 109.287 108.800 0.069 0.000 2.669 304 G HA2 0.387 4.348 3.960 0.000 0.000 0.250 304 G HA3 0.387 4.348 3.960 0.000 0.000 0.250 304 G C 0.312 175.248 174.900 0.060 0.000 1.247 304 G CA 0.443 45.586 45.100 0.071 0.000 0.958 304 G HN 2.708 nan 8.290 nan 0.000 0.559 305 G N -2.443 106.386 108.800 0.048 0.000 3.055 305 G HA2 0.469 4.429 3.960 0.000 0.000 0.685 305 G HA3 0.469 4.429 3.960 0.000 0.000 0.685 305 G C 0.588 175.501 174.900 0.022 0.000 1.212 305 G CA 0.940 46.060 45.100 0.034 0.000 0.822 305 G HN 2.306 nan 8.290 nan 0.000 0.610 306 S N 0.363 116.070 115.700 0.010 0.000 2.497 306 S HA 0.122 4.592 4.470 0.000 0.000 0.221 306 S C 1.025 175.632 174.600 0.013 0.000 1.037 306 S CA 0.775 58.979 58.200 0.007 0.000 0.920 306 S CB 0.262 63.459 63.200 -0.006 0.000 0.800 306 S HN 0.962 nan 8.310 nan 0.000 0.505 307 N N 1.645 120.354 118.700 0.015 0.000 2.971 307 N HA 0.414 5.154 4.740 0.000 0.000 0.294 307 N C -0.924 174.598 175.510 0.020 0.000 1.210 307 N CA -0.197 52.864 53.050 0.017 0.000 1.157 307 N CB -0.649 37.850 38.487 0.019 0.000 1.450 307 N HN 0.523 nan 8.380 nan 0.000 0.527 308 I N 0.204 120.786 120.570 0.020 0.000 2.947 308 I HA 0.572 4.742 4.170 0.000 0.000 0.301 308 I C -1.439 174.690 176.117 0.020 0.000 1.453 308 I CA -0.202 61.111 61.300 0.022 0.000 0.984 308 I CB 1.590 39.607 38.000 0.027 0.000 1.333 308 I HN 0.311 nan 8.210 nan 0.000 0.475 309 S N 4.587 120.299 115.700 0.019 0.000 2.636 309 S HA 0.440 4.910 4.470 0.000 0.000 0.266 309 S C -0.096 174.513 174.600 0.014 0.000 1.147 309 S CA -0.751 57.459 58.200 0.016 0.000 0.815 309 S CB 0.678 63.886 63.200 0.013 0.000 1.119 309 S HN 0.623 nan 8.310 nan 0.000 0.470 310 L N 1.449 122.679 121.223 0.011 0.000 2.012 310 L HA 0.073 4.413 4.340 0.000 0.000 0.210 310 L C 3.027 179.902 176.870 0.008 0.000 1.073 310 L CA 2.821 57.666 54.840 0.009 0.000 0.748 310 L CB -1.759 40.304 42.059 0.006 0.000 0.891 310 L HN 1.002 nan 8.230 nan 0.000 0.431 311 A N -1.178 121.647 122.820 0.008 0.000 1.851 311 A HA -0.276 4.044 4.320 0.000 0.000 0.216 311 A C 2.147 179.736 177.584 0.008 0.000 1.195 311 A CA 1.794 53.835 52.037 0.008 0.000 0.622 311 A CB -0.623 18.382 19.000 0.008 0.000 0.831 311 A HN 0.571 nan 8.150 nan 0.000 0.444 312 Q N -0.572 119.234 119.800 0.010 0.000 2.181 312 Q HA -0.112 4.228 4.340 0.000 0.000 0.205 312 Q C 2.085 178.092 176.000 0.011 0.000 0.980 312 Q CA 1.189 56.999 55.803 0.011 0.000 0.862 312 Q CB -0.365 28.381 28.738 0.014 0.000 0.905 312 Q HN 0.691 nan 8.270 nan 0.000 0.429 313 L N 0.375 121.604 121.223 0.010 0.000 2.017 313 L HA -0.276 4.064 4.340 0.000 0.000 0.208 313 L C 2.285 179.159 176.870 0.006 0.000 1.073 313 L CA 1.377 56.222 54.840 0.009 0.000 0.745 313 L CB -0.066 41.999 42.059 0.009 0.000 0.894 313 L HN 0.278 nan 8.230 nan 0.000 0.432 314 Q N -0.309 119.494 119.800 0.005 0.000 2.020 314 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 314 Q C 2.220 178.223 176.000 0.005 0.000 0.982 314 Q CA 2.024 57.829 55.803 0.003 0.000 0.838 314 Q CB -0.663 28.077 28.738 0.003 0.000 0.899 314 Q HN 0.570 nan 8.270 nan 0.000 0.423 315 A N -0.213 122.610 122.820 0.006 0.000 1.971 315 A HA -0.223 4.097 4.320 0.000 0.000 0.222 315 A C 1.878 179.466 177.584 0.007 0.000 1.182 315 A CA 1.702 53.743 52.037 0.007 0.000 0.649 315 A CB -0.585 18.421 19.000 0.009 0.000 0.818 315 A HN 0.337 nan 8.150 nan 0.000 0.458 316 L N -0.875 120.352 121.223 0.007 0.000 2.102 316 L HA 0.011 4.352 4.340 0.000 0.000 0.202 316 L C 2.308 179.181 176.870 0.006 0.000 1.076 316 L CA 1.809 56.653 54.840 0.008 0.000 0.761 316 L CB -0.562 41.502 42.059 0.008 0.000 0.921 316 L HN 0.263 nan 8.230 nan 0.000 0.444 317 K N -0.426 119.976 120.400 0.003 0.000 2.211 317 K HA -0.153 4.167 4.320 0.000 0.000 0.204 317 K C 1.897 178.498 176.600 0.002 0.000 1.047 317 K CA 1.250 57.538 56.287 0.001 0.000 0.935 317 K CB -0.187 32.312 32.500 -0.002 0.000 0.728 317 K HN 0.348 nan 8.250 nan 0.000 0.452 318 A N 1.192 124.013 122.820 0.003 0.000 1.865 318 A HA -0.168 4.152 4.320 0.000 0.000 0.216 318 A C 2.103 179.689 177.584 0.004 0.000 1.315 318 A CA 0.948 52.987 52.037 0.003 0.000 0.605 318 A CB -0.847 18.155 19.000 0.003 0.000 0.984 318 A HN 0.286 nan 8.150 nan 0.000 0.470 319 Q N -0.884 118.919 119.800 0.005 0.000 2.142 319 Q HA -0.227 4.113 4.340 0.000 0.000 0.213 319 Q C 0.885 176.889 176.000 0.006 0.000 1.004 319 Q CA 1.925 57.732 55.803 0.006 0.000 0.883 319 Q CB -0.420 28.322 28.738 0.007 0.000 0.939 319 Q HN 0.480 nan 8.270 nan 0.000 0.413 320 L N 0.000 121.227 121.223 0.007 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.845 54.840 0.009 0.000 0.813 320 L CB 0.000 42.066 42.059 0.011 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502