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 1ia3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 4.325 125.547 121.223 -0.001 0.000 2.397 2 L HA 0.478 4.815 4.340 -0.005 0.000 0.271 2 L C -0.298 176.573 176.870 0.001 0.000 1.148 2 L CA -0.127 54.713 54.840 -0.000 0.000 0.825 2 L CB 0.919 42.978 42.059 -0.000 0.000 1.117 2 L HN 0.646 nan 8.230 nan 0.000 0.456 3 K N 2.936 123.337 120.400 0.001 0.000 2.469 3 K HA 0.529 4.846 4.320 -0.005 0.000 0.254 3 K C -2.381 174.221 176.600 0.003 0.000 0.939 3 K CA -1.618 54.671 56.287 0.003 0.000 0.812 3 K CB 2.063 34.564 32.500 0.002 0.000 1.301 3 K HN 0.379 nan 8.250 nan 0.000 0.433 4 P HA 0.129 nan 4.420 nan 0.000 0.274 4 P C -1.211 176.092 177.300 0.004 0.000 1.246 4 P CA -0.506 62.595 63.100 0.001 0.000 0.795 4 P CB 0.454 32.156 31.700 0.002 0.000 1.006 5 N N -0.157 118.540 118.700 -0.005 0.000 2.469 5 N HA 0.386 5.123 4.740 -0.005 0.000 0.253 5 N C -1.332 174.166 175.510 -0.020 0.000 0.970 5 N CA -0.468 52.588 53.050 0.010 0.000 0.940 5 N CB 0.508 38.996 38.487 0.003 0.000 1.128 5 N HN 0.050 nan 8.380 nan 0.000 0.503 6 V N 1.567 121.495 119.914 0.023 0.000 2.680 6 V HA 0.929 5.046 4.120 -0.005 0.000 0.309 6 V C -0.304 175.825 176.094 0.059 0.000 1.052 6 V CA -0.867 61.431 62.300 -0.003 0.000 0.908 6 V CB 1.374 33.214 31.823 0.029 0.000 1.001 6 V HN 0.744 nan 8.190 nan 0.000 0.431 7 A N 4.221 127.038 122.820 -0.005 0.000 2.539 7 A HA 0.892 5.210 4.320 -0.005 0.000 0.296 7 A C -1.124 176.560 177.584 0.167 0.000 1.073 7 A CA -0.598 51.503 52.037 0.105 0.000 0.700 7 A CB 1.370 20.427 19.000 0.096 0.000 1.296 7 A HN 0.727 nan 8.150 nan 0.000 0.405 8 I N 1.731 122.399 120.570 0.163 0.000 2.385 8 I HA 0.439 4.607 4.170 -0.005 0.000 0.294 8 I C -0.433 175.830 176.117 0.244 0.000 0.988 8 I CA -0.345 61.083 61.300 0.212 0.000 1.265 8 I CB 1.463 39.510 38.000 0.078 0.000 1.388 8 I HN 0.626 nan 8.210 nan 0.000 0.480 9 I N 7.305 128.084 120.570 0.349 0.000 2.466 9 I HA 0.626 4.793 4.170 -0.005 0.000 0.289 9 I C -1.439 174.830 176.117 0.253 0.000 1.026 9 I CA -0.446 61.044 61.300 0.317 0.000 1.078 9 I CB 1.662 39.896 38.000 0.390 0.000 1.249 9 I HN 0.375 nan 8.210 nan 0.000 0.429 10 V N 6.564 126.546 119.914 0.113 0.000 3.147 10 V HA 0.909 5.026 4.120 -0.005 0.000 0.306 10 V C -1.282 174.830 176.094 0.031 0.000 1.209 10 V CA -0.267 62.025 62.300 -0.013 0.000 1.023 10 V CB 2.255 33.836 31.823 -0.403 0.000 1.059 10 V HN 0.845 nan 8.190 nan 0.000 0.435 11 A N 3.668 126.510 122.820 0.037 0.000 2.335 11 A HA 1.017 5.334 4.320 -0.005 0.000 0.304 11 A C -0.441 177.163 177.584 0.034 0.000 1.118 11 A CA 0.072 52.115 52.037 0.010 0.000 0.757 11 A CB 1.373 20.397 19.000 0.041 0.000 1.188 11 A HN 2.052 nan 8.150 nan 0.000 0.460 12 A N 1.790 124.552 122.820 -0.097 0.000 2.475 12 A HA 0.725 5.042 4.320 -0.005 0.000 0.301 12 A C -1.313 176.164 177.584 -0.178 0.000 1.059 12 A CA -0.511 51.491 52.037 -0.059 0.000 0.710 12 A CB 1.249 20.189 19.000 -0.100 0.000 1.288 12 A HN 1.526 nan 8.150 nan 0.000 0.408 13 L N 1.482 122.656 121.223 -0.083 0.000 2.292 13 L HA 0.450 4.787 4.340 -0.005 0.000 0.284 13 L C 0.133 177.017 176.870 0.023 0.000 1.065 13 L CA 0.015 54.800 54.840 -0.092 0.000 0.806 13 L CB 0.741 42.828 42.059 0.046 0.000 1.175 13 L HN 0.671 nan 8.230 nan 0.000 0.431 14 K N 6.317 126.725 120.400 0.013 0.000 2.154 14 K HA 0.317 4.634 4.320 -0.005 0.000 0.264 14 K C -1.767 174.872 176.600 0.065 0.000 1.008 14 K CA -1.295 55.017 56.287 0.041 0.000 0.937 14 K CB 0.855 33.375 32.500 0.034 0.000 1.002 14 K HN 0.507 nan 8.250 nan 0.000 0.469 15 P HA 0.043 nan 4.420 nan 0.000 0.245 15 P C 0.527 177.856 177.300 0.048 0.000 1.199 15 P CA 0.444 63.573 63.100 0.048 0.000 0.807 15 P CB 0.388 32.109 31.700 0.036 0.000 1.002 16 A N 0.502 123.369 122.820 0.078 0.000 2.167 16 A HA 0.148 4.465 4.320 -0.005 0.000 0.214 16 A C 1.124 178.810 177.584 0.170 0.000 1.151 16 A CA 0.177 52.263 52.037 0.081 0.000 0.735 16 A CB -1.014 18.055 19.000 0.114 0.000 0.802 16 A HN 0.157 nan 8.150 nan 0.000 0.467 17 L N -1.835 119.476 121.223 0.145 0.000 3.512 17 L HA -0.173 4.164 4.340 -0.005 0.000 0.446 17 L C 0.775 177.751 176.870 0.177 0.000 1.290 17 L CA -0.267 54.627 54.840 0.089 0.000 0.871 17 L CB -2.377 39.656 42.059 -0.043 0.000 1.767 17 L HN 0.447 nan 8.230 nan 0.000 0.855 18 G N 0.646 109.579 108.800 0.221 0.000 2.432 18 G HA2 0.515 4.472 3.960 -0.005 0.000 0.257 18 G HA3 0.515 4.472 3.960 -0.005 0.000 0.257 18 G C 0.888 175.801 174.900 0.021 0.000 1.238 18 G CA 0.074 45.128 45.100 -0.076 0.000 0.838 18 G HN 0.614 nan 8.290 nan 0.000 0.547 19 I N -0.577 119.909 120.570 -0.140 0.000 4.456 19 I HA 0.567 4.734 4.170 -0.005 0.000 0.329 19 I C 0.673 176.681 176.117 -0.181 0.000 1.313 19 I CA -0.080 61.204 61.300 -0.027 0.000 1.205 19 I CB 0.855 38.849 38.000 -0.009 0.000 1.179 19 I HN 0.643 nan 8.210 nan 0.000 0.419 20 G N 0.441 109.067 108.800 -0.291 0.000 2.506 20 G HA2 0.464 4.421 3.960 -0.005 0.000 0.292 20 G HA3 0.464 4.421 3.960 -0.005 0.000 0.292 20 G C -2.585 172.195 174.900 -0.199 0.000 1.425 20 G CA -0.488 44.433 45.100 -0.297 0.000 0.788 20 G HN 0.080 nan 8.290 nan 0.000 0.490 21 Y N 0.555 120.671 120.300 -0.305 0.000 2.315 21 Y HA 0.508 5.055 4.550 -0.005 0.000 0.324 21 Y C 0.153 175.948 175.900 -0.176 0.000 1.062 21 Y CA -1.147 56.819 58.100 -0.224 0.000 1.159 21 Y CB 1.549 39.880 38.460 -0.215 0.000 1.145 21 Y HN 0.641 nan 8.280 nan 0.000 0.442 22 K N 4.333 124.375 120.400 -0.597 0.000 3.071 22 K HA -0.154 4.163 4.320 -0.005 0.000 0.265 22 K C 0.805 177.237 176.600 -0.280 0.000 1.060 22 K CA 1.363 57.359 56.287 -0.484 0.000 0.767 22 K CB -1.573 30.555 32.500 -0.620 0.000 1.241 22 K HN 1.594 nan 8.250 nan 0.000 0.486 23 G N -1.354 107.311 108.800 -0.226 0.000 2.159 23 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.256 23 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.256 23 G C -0.018 174.780 174.900 -0.171 0.000 0.977 23 G CA 0.793 45.789 45.100 -0.172 0.000 0.652 23 G HN 0.390 nan 8.290 nan 0.000 0.531 24 K N -0.719 119.564 120.400 -0.196 0.000 2.395 24 K HA 0.709 5.026 4.320 -0.005 0.000 0.247 24 K C 0.257 176.665 176.600 -0.320 0.000 0.973 24 K CA -1.030 55.128 56.287 -0.216 0.000 0.828 24 K CB 1.380 33.773 32.500 -0.177 0.000 1.272 24 K HN 0.140 nan 8.250 nan 0.000 0.439 25 M N 2.735 122.078 119.600 -0.429 0.000 2.185 25 M HA 0.171 4.648 4.480 -0.005 0.000 0.357 25 M C -1.667 174.098 176.300 -0.890 0.000 1.260 25 M CA -1.696 53.104 55.300 -0.833 0.000 1.124 25 M CB 0.698 32.781 32.600 -0.862 0.000 1.600 25 M HN 0.293 nan 8.290 nan 0.000 0.467 26 P HA -0.002 nan 4.420 nan 0.000 0.247 26 P C -1.448 175.597 177.300 -0.424 0.000 1.225 26 P CA 0.683 63.409 63.100 -0.622 0.000 0.768 26 P CB -0.326 31.097 31.700 -0.461 0.000 1.020 27 W N -1.638 119.532 121.300 -0.217 0.000 3.031 27 W HA 0.641 5.298 4.660 -0.005 0.000 0.337 27 W C -0.669 175.697 176.519 -0.255 0.000 1.187 27 W CA -1.349 55.782 57.345 -0.356 0.000 1.166 27 W CB 0.968 29.882 29.460 -0.910 0.000 1.437 27 W HN -0.464 nan 8.180 nan 0.000 0.551 28 R N 2.684 123.211 120.500 0.045 0.000 2.407 28 R HA 0.447 4.784 4.340 -0.005 0.000 0.298 28 R C -1.630 174.701 176.300 0.052 0.000 1.166 28 R CA -0.612 55.507 56.100 0.031 0.000 1.006 28 R CB 0.616 30.928 30.300 0.020 0.000 1.145 28 R HN 0.774 nan 8.270 nan 0.000 0.538 29 L N 5.095 126.338 121.223 0.032 0.000 2.295 29 L HA 0.453 4.790 4.340 -0.005 0.000 0.281 29 L C 1.397 178.307 176.870 0.068 0.000 1.018 29 L CA -0.591 54.257 54.840 0.014 0.000 0.841 29 L CB 1.707 43.624 42.059 -0.236 0.000 1.218 29 L HN 0.458 nan 8.230 nan 0.000 0.424 30 R N 1.455 122.020 120.500 0.107 0.000 2.081 30 R HA -0.119 4.218 4.340 -0.005 0.000 0.235 30 R C 1.659 178.047 176.300 0.146 0.000 1.131 30 R CA 1.363 57.525 56.100 0.103 0.000 0.960 30 R CB -0.026 30.326 30.300 0.088 0.000 0.856 30 R HN 0.501 nan 8.270 nan 0.000 0.436 31 K N 0.343 120.872 120.400 0.216 0.000 2.097 31 K HA -0.117 4.200 4.320 -0.005 0.000 0.205 31 K C 2.116 178.928 176.600 0.355 0.000 1.050 31 K CA 0.756 57.206 56.287 0.272 0.000 0.938 31 K CB 0.029 32.702 32.500 0.288 0.000 0.718 31 K HN 0.093 nan 8.250 nan 0.000 0.442 32 E N 1.327 121.728 120.200 0.335 0.000 2.077 32 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 32 E C 1.900 178.673 176.600 0.287 0.000 0.989 32 E CA 1.188 57.759 56.400 0.284 0.000 0.800 32 E CB -0.069 29.543 29.700 -0.147 0.000 0.746 32 E HN 0.286 nan 8.360 nan 0.000 0.452 33 I N 0.537 121.218 120.570 0.184 0.000 2.286 33 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 33 I C 2.647 178.895 176.117 0.218 0.000 1.115 33 I CA 0.909 62.317 61.300 0.179 0.000 1.392 33 I CB -0.214 37.834 38.000 0.080 0.000 1.065 33 I HN -0.016 nan 8.210 nan 0.000 0.418 34 R N 0.680 121.291 120.500 0.185 0.000 2.090 34 R HA -0.220 4.117 4.340 -0.005 0.000 0.228 34 R C 2.279 178.658 176.300 0.132 0.000 1.110 34 R CA 1.604 57.785 56.100 0.134 0.000 0.973 34 R CB -1.108 29.261 30.300 0.116 0.000 0.869 34 R HN 0.440 nan 8.270 nan 0.000 0.440 35 Y N -0.145 120.186 120.300 0.051 0.000 2.145 35 Y HA -0.243 4.304 4.550 -0.005 0.000 0.286 35 Y C 1.893 177.752 175.900 -0.068 0.000 1.145 35 Y CA 2.176 60.229 58.100 -0.078 0.000 1.148 35 Y CB -0.565 37.759 38.460 -0.227 0.000 0.981 35 Y HN 0.151 nan 8.280 nan 0.000 0.507 36 F N 1.355 121.292 119.950 -0.023 0.000 2.065 36 F HA -0.278 4.246 4.527 -0.005 0.000 0.298 36 F C 2.543 178.207 175.800 -0.227 0.000 1.112 36 F CA 2.537 60.452 58.000 -0.142 0.000 1.212 36 F CB -0.561 38.444 39.000 0.008 0.000 0.975 36 F HN 0.016 nan 8.300 nan 0.000 0.476 37 K N 0.181 120.448 120.400 -0.221 0.000 2.009 37 K HA -0.225 4.092 4.320 -0.005 0.000 0.210 37 K C 1.836 178.232 176.600 -0.339 0.000 1.049 37 K CA 2.119 58.236 56.287 -0.283 0.000 0.929 37 K CB -0.451 32.013 32.500 -0.061 0.000 0.714 37 K HN 0.256 nan 8.250 nan 0.000 0.440 38 D N 0.318 120.557 120.400 -0.269 0.000 2.092 38 D HA -0.162 4.475 4.640 -0.005 0.000 0.193 38 D C 2.014 178.095 176.300 -0.366 0.000 0.994 38 D CA 1.317 55.162 54.000 -0.257 0.000 0.828 38 D CB -0.372 40.319 40.800 -0.182 0.000 0.963 38 D HN 0.068 nan 8.370 nan 0.000 0.450 39 V N 1.077 120.657 119.914 -0.557 0.000 2.358 39 V HA -0.202 3.915 4.120 -0.005 0.000 0.246 39 V C 2.656 178.333 176.094 -0.695 0.000 1.047 39 V CA 2.167 64.119 62.300 -0.579 0.000 1.035 39 V CB -0.922 30.433 31.823 -0.780 0.000 0.658 39 V HN 0.393 nan 8.190 nan 0.000 0.452 40 T N -3.584 110.402 114.554 -0.946 0.000 3.035 40 T HA -0.126 4.221 4.350 -0.005 0.000 0.268 40 T C 1.616 176.036 174.700 -0.465 0.000 1.109 40 T CA 1.722 63.169 62.100 -1.088 0.000 1.119 40 T CB -0.253 67.932 68.868 -1.139 0.000 0.900 40 T HN 0.435 nan 8.240 nan 0.000 0.503 41 T N 0.585 114.931 114.554 -0.347 0.000 3.031 41 T HA 0.211 4.558 4.350 -0.005 0.000 0.254 41 T C 0.974 175.608 174.700 -0.110 0.000 1.060 41 T CA -0.244 61.752 62.100 -0.174 0.000 1.135 41 T CB -0.038 68.738 68.868 -0.154 0.000 0.896 41 T HN 0.373 nan 8.240 nan 0.000 0.472 42 R N 2.984 123.405 120.500 -0.132 0.000 2.570 42 R HA 0.182 4.519 4.340 -0.005 0.000 0.277 42 R C -0.147 176.120 176.300 -0.056 0.000 1.039 42 R CA 0.513 56.559 56.100 -0.091 0.000 1.065 42 R CB 0.308 30.541 30.300 -0.110 0.000 0.964 42 R HN 0.325 nan 8.270 nan 0.000 0.428 43 T N -0.682 113.843 114.554 -0.048 0.000 2.888 43 T HA 0.196 4.543 4.350 -0.005 0.000 0.288 43 T C 1.106 175.775 174.700 -0.050 0.000 1.063 43 T CA -0.269 61.805 62.100 -0.043 0.000 1.010 43 T CB 1.629 70.482 68.868 -0.025 0.000 1.214 43 T HN 0.620 nan 8.240 nan 0.000 0.533 44 T N -2.126 112.397 114.554 -0.052 0.000 3.043 44 T HA 0.173 4.520 4.350 -0.005 0.000 0.263 44 T C 0.528 175.208 174.700 -0.033 0.000 1.094 44 T CA 0.304 62.375 62.100 -0.048 0.000 1.127 44 T CB -0.539 68.296 68.868 -0.054 0.000 0.905 44 T HN 0.957 nan 8.240 nan 0.000 0.490 45 K N 0.396 120.780 120.400 -0.027 0.000 2.508 45 K HA 0.687 5.004 4.320 -0.005 0.000 0.260 45 K C -3.566 173.023 176.600 -0.017 0.000 0.949 45 K CA -2.482 53.793 56.287 -0.020 0.000 0.834 45 K CB 1.529 34.019 32.500 -0.017 0.000 1.365 45 K HN -0.192 nan 8.250 nan 0.000 0.437 46 P HA 0.083 nan 4.420 nan 0.000 0.270 46 P C -0.869 176.425 177.300 -0.009 0.000 1.223 46 P CA -0.099 62.994 63.100 -0.011 0.000 0.785 46 P CB 0.211 31.906 31.700 -0.009 0.000 0.923 47 N N -2.018 116.677 118.700 -0.007 0.000 2.747 47 N HA -0.119 4.618 4.740 -0.005 0.000 0.249 47 N C -0.187 175.320 175.510 -0.004 0.000 1.107 47 N CA 1.521 54.568 53.050 -0.005 0.000 0.707 47 N CB -2.089 36.396 38.487 -0.004 0.000 1.054 47 N HN 0.681 nan 8.380 nan 0.000 0.555 48 T N -2.655 111.896 114.554 -0.006 0.000 2.887 48 T HA 0.842 5.189 4.350 -0.005 0.000 0.292 48 T C -0.008 174.692 174.700 -0.001 0.000 1.087 48 T CA -0.977 61.121 62.100 -0.004 0.000 1.009 48 T CB 3.265 72.128 68.868 -0.008 0.000 1.203 48 T HN 0.499 nan 8.240 nan 0.000 0.518 49 R N 0.259 120.763 120.500 0.006 0.000 2.766 49 R HA 0.649 4.986 4.340 -0.005 0.000 0.270 49 R C -1.419 174.900 176.300 0.031 0.000 1.035 49 R CA -1.044 55.065 56.100 0.015 0.000 0.911 49 R CB 0.848 31.158 30.300 0.017 0.000 1.243 49 R HN 0.543 nan 8.270 nan 0.000 0.460 50 N N -0.689 118.045 118.700 0.057 0.000 2.518 50 N HA 0.636 5.373 4.740 -0.005 0.000 0.284 50 N C -1.112 174.463 175.510 0.108 0.000 1.230 50 N CA -0.519 52.595 53.050 0.107 0.000 0.941 50 N CB 1.929 40.552 38.487 0.227 0.000 1.219 50 N HN 0.719 nan 8.380 nan 0.000 0.560 51 A N -0.095 122.803 122.820 0.131 0.000 2.337 51 A HA 0.684 5.001 4.320 -0.005 0.000 0.331 51 A C -0.512 177.188 177.584 0.193 0.000 1.137 51 A CA -0.647 51.463 52.037 0.122 0.000 0.807 51 A CB 0.779 19.827 19.000 0.080 0.000 1.250 51 A HN 0.415 nan 8.150 nan 0.000 0.468 52 V N -0.071 119.947 119.914 0.173 0.000 2.487 52 V HA 0.734 4.851 4.120 -0.005 0.000 0.298 52 V C -0.572 175.625 176.094 0.172 0.000 1.028 52 V CA -0.527 61.902 62.300 0.215 0.000 0.860 52 V CB 0.899 32.848 31.823 0.211 0.000 0.991 52 V HN 0.665 nan 8.190 nan 0.000 0.427 53 I N 6.560 127.235 120.570 0.175 0.000 2.377 53 I HA 0.698 4.865 4.170 -0.005 0.000 0.293 53 I C 0.064 176.257 176.117 0.127 0.000 0.987 53 I CA -0.484 60.891 61.300 0.125 0.000 1.185 53 I CB 1.791 39.851 38.000 0.101 0.000 1.341 53 I HN 0.894 nan 8.210 nan 0.000 0.455 54 M N 4.231 123.888 119.600 0.094 0.000 2.569 54 M HA 0.740 5.217 4.480 -0.005 0.000 0.279 54 M C -0.668 175.652 176.300 0.034 0.000 1.253 54 M CA -0.677 54.668 55.300 0.076 0.000 0.867 54 M CB 2.031 34.719 32.600 0.146 0.000 1.727 54 M HN 0.479 nan 8.290 nan 0.000 0.467 55 G N 0.707 109.505 108.800 -0.003 0.000 2.537 55 G HA2 0.340 4.297 3.960 -0.005 0.000 0.273 55 G HA3 0.340 4.297 3.960 -0.005 0.000 0.273 55 G C 0.226 175.136 174.900 0.017 0.000 1.189 55 G CA -0.646 44.438 45.100 -0.027 0.000 0.881 55 G HN 1.016 nan 8.290 nan 0.000 0.535 56 R N 0.278 120.757 120.500 -0.035 0.000 2.105 56 R HA -0.115 4.222 4.340 -0.005 0.000 0.239 56 R C 2.239 178.593 176.300 0.090 0.000 1.135 56 R CA 1.747 57.856 56.100 0.016 0.000 0.967 56 R CB -0.209 30.009 30.300 -0.137 0.000 0.861 56 R HN 0.601 nan 8.270 nan 0.000 0.442 57 K N -0.804 119.606 120.400 0.017 0.000 2.057 57 K HA -0.088 4.229 4.320 -0.005 0.000 0.207 57 K C 2.068 178.685 176.600 0.028 0.000 1.049 57 K CA 2.000 58.292 56.287 0.008 0.000 0.931 57 K CB -0.142 32.336 32.500 -0.037 0.000 0.714 57 K HN 0.194 nan 8.250 nan 0.000 0.440 58 T N 0.832 115.406 114.554 0.034 0.000 2.746 58 T HA -0.192 4.155 4.350 -0.005 0.000 0.267 58 T C 1.220 175.993 174.700 0.121 0.000 1.039 58 T CA 1.074 63.197 62.100 0.039 0.000 1.142 58 T CB -0.278 68.599 68.868 0.015 0.000 0.866 58 T HN 0.458 nan 8.240 nan 0.000 0.444 59 W N 2.199 123.499 121.300 0.000 0.000 2.333 59 W HA -0.168 4.489 4.660 -0.005 0.000 0.316 59 W C 1.784 178.322 176.519 0.030 0.000 1.215 59 W CA 1.456 58.822 57.345 0.036 0.000 1.278 59 W CB -0.270 29.226 29.460 0.061 0.000 1.154 59 W HN 0.376 nan 8.180 nan 0.000 0.486 60 E N 0.128 120.386 120.200 0.097 0.000 2.265 60 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 60 E C 2.199 178.741 176.600 -0.097 0.000 0.996 60 E CA 1.620 57.996 56.400 -0.039 0.000 0.832 60 E CB -0.243 29.495 29.700 0.065 0.000 0.756 60 E HN 0.223 nan 8.360 nan 0.000 0.491 61 S N 0.219 115.877 115.700 -0.070 0.000 2.561 61 S HA 0.019 4.487 4.470 -0.005 0.000 0.225 61 S C 0.785 175.329 174.600 -0.093 0.000 0.977 61 S CA -0.079 58.074 58.200 -0.077 0.000 0.926 61 S CB -0.212 62.947 63.200 -0.068 0.000 0.769 61 S HN 0.052 nan 8.310 nan 0.000 0.533 62 I N 2.786 123.267 120.570 -0.148 0.000 2.342 62 I HA 0.358 4.526 4.170 -0.005 0.000 0.291 62 I C -2.507 173.521 176.117 -0.149 0.000 1.010 62 I CA -2.797 58.425 61.300 -0.131 0.000 1.308 62 I CB 1.071 38.952 38.000 -0.198 0.000 1.400 62 I HN -0.052 nan 8.210 nan 0.000 0.488 63 P HA -0.054 nan 4.420 nan 0.000 0.265 63 P C 0.391 177.577 177.300 -0.191 0.000 1.193 63 P CA -0.130 62.928 63.100 -0.069 0.000 0.765 63 P CB 0.456 32.194 31.700 0.064 0.000 0.823 64 Q N 4.559 124.224 119.800 -0.225 0.000 2.248 64 Q HA -0.248 4.089 4.340 -0.005 0.000 0.208 64 Q C 1.258 177.102 176.000 -0.259 0.000 0.984 64 Q CA 1.312 56.975 55.803 -0.234 0.000 0.875 64 Q CB -0.415 28.227 28.738 -0.160 0.000 0.910 64 Q HN 0.345 nan 8.270 nan 0.000 0.433 65 K N -0.110 120.043 120.400 -0.411 0.000 2.366 65 K HA -0.046 4.271 4.320 -0.005 0.000 0.198 65 K C 0.636 176.939 176.600 -0.494 0.000 1.044 65 K CA 0.594 56.582 56.287 -0.498 0.000 0.973 65 K CB 0.027 32.112 32.500 -0.691 0.000 0.767 65 K HN 0.273 nan 8.250 nan 0.000 0.475 66 F N 2.437 122.333 119.950 -0.089 0.000 2.664 66 F HA 0.248 4.772 4.527 -0.005 0.000 0.303 66 F C 0.722 176.460 175.800 -0.103 0.000 1.092 66 F CA -0.693 57.260 58.000 -0.078 0.000 1.305 66 F CB 0.131 39.091 39.000 -0.068 0.000 1.054 66 F HN 0.016 nan 8.300 nan 0.000 0.565 67 R N 0.830 121.298 120.500 -0.054 0.000 2.740 67 R HA 0.604 4.941 4.340 -0.005 0.000 0.282 67 R C -3.051 173.263 176.300 0.023 0.000 0.969 67 R CA -1.793 54.228 56.100 -0.132 0.000 0.918 67 R CB 1.000 30.904 30.300 -0.659 0.000 1.175 67 R HN -0.189 nan 8.270 nan 0.000 0.464 68 P HA 0.137 nan 4.420 nan 0.000 0.276 68 P C -0.234 177.186 177.300 0.200 0.000 1.252 68 P CA -0.596 62.697 63.100 0.322 0.000 0.802 68 P CB 0.801 32.714 31.700 0.356 0.000 1.035 69 L N 1.998 123.359 121.223 0.229 0.000 2.513 69 L HA 0.109 4.446 4.340 -0.005 0.000 0.272 69 L C -1.820 175.124 176.870 0.123 0.000 1.187 69 L CA -1.548 53.390 54.840 0.163 0.000 0.895 69 L CB -0.527 41.643 42.059 0.186 0.000 1.147 69 L HN 0.248 nan 8.230 nan 0.000 0.483 70 P HA 0.077 nan 4.420 nan 0.000 0.271 70 P C -0.291 177.032 177.300 0.037 0.000 1.218 70 P CA 0.002 63.140 63.100 0.065 0.000 0.780 70 P CB 0.531 32.264 31.700 0.055 0.000 0.901 71 D N -0.977 119.442 120.400 0.033 0.000 3.028 71 D HA -0.164 4.473 4.640 -0.005 0.000 0.207 71 D C -0.042 176.268 176.300 0.015 0.000 1.100 71 D CA 1.184 55.193 54.000 0.015 0.000 0.995 71 D CB -0.949 39.848 40.800 -0.004 0.000 1.108 71 D HN 0.534 nan 8.370 nan 0.000 0.421 72 R N -0.453 120.068 120.500 0.035 0.000 2.771 72 R HA 0.583 4.920 4.340 -0.005 0.000 0.274 72 R C -0.662 175.678 176.300 0.066 0.000 0.987 72 R CA -0.984 55.143 56.100 0.046 0.000 0.908 72 R CB 1.683 32.008 30.300 0.042 0.000 1.213 72 R HN -0.036 nan 8.270 nan 0.000 0.468 73 L N 1.993 123.255 121.223 0.064 0.000 2.360 73 L HA 0.249 4.587 4.340 -0.005 0.000 0.276 73 L C -0.722 176.195 176.870 0.077 0.000 1.121 73 L CA 0.411 55.287 54.840 0.059 0.000 0.845 73 L CB 0.349 42.434 42.059 0.044 0.000 1.143 73 L HN 0.503 nan 8.230 nan 0.000 0.452 74 N N 6.766 125.512 118.700 0.075 0.000 2.419 74 N HA 0.426 5.163 4.740 -0.005 0.000 0.277 74 N C -1.030 174.482 175.510 0.004 0.000 1.006 74 N CA -0.471 52.632 53.050 0.088 0.000 0.923 74 N CB 1.523 40.111 38.487 0.169 0.000 1.140 74 N HN 0.521 nan 8.380 nan 0.000 0.488 75 I N 3.225 123.806 120.570 0.018 0.000 2.406 75 I HA 0.410 4.577 4.170 -0.005 0.000 0.290 75 I C -0.705 175.396 176.117 -0.027 0.000 0.999 75 I CA -0.798 60.496 61.300 -0.010 0.000 1.124 75 I CB 1.490 39.505 38.000 0.025 0.000 1.289 75 I HN 0.272 nan 8.210 nan 0.000 0.441 76 I N 6.787 127.313 120.570 -0.073 0.000 2.433 76 I HA 0.387 4.555 4.170 -0.005 0.000 0.292 76 I C -0.402 175.741 176.117 0.043 0.000 1.001 76 I CA -0.230 61.025 61.300 -0.074 0.000 1.119 76 I CB 1.682 39.489 38.000 -0.321 0.000 1.289 76 I HN 0.323 nan 8.210 nan 0.000 0.438 77 L N 4.808 126.031 121.223 -0.001 0.000 2.289 77 L HA 0.696 5.033 4.340 -0.005 0.000 0.285 77 L C 0.100 176.817 176.870 -0.255 0.000 1.049 77 L CA -0.202 54.610 54.840 -0.046 0.000 0.804 77 L CB 1.556 43.590 42.059 -0.040 0.000 1.195 77 L HN 0.671 nan 8.230 nan 0.000 0.428 78 S N 1.866 117.309 115.700 -0.428 0.000 2.533 78 S HA 0.390 4.857 4.470 -0.005 0.000 0.271 78 S C 0.387 174.757 174.600 -0.383 0.000 1.143 78 S CA -0.782 57.017 58.200 -0.669 0.000 0.891 78 S CB 1.591 63.865 63.200 -1.544 0.000 1.105 78 S HN 0.685 nan 8.310 nan 0.000 0.468 79 R N 1.831 122.180 120.500 -0.253 0.000 2.316 79 R HA 0.084 4.421 4.340 -0.005 0.000 0.202 79 R C 1.143 177.370 176.300 -0.122 0.000 1.029 79 R CA 0.837 56.855 56.100 -0.138 0.000 1.018 79 R CB -0.119 30.126 30.300 -0.092 0.000 0.888 79 R HN 0.450 nan 8.270 nan 0.000 0.471 80 S N -0.427 115.158 115.700 -0.191 0.000 2.548 80 S HA 0.114 4.581 4.470 -0.005 0.000 0.215 80 S C -0.256 174.363 174.600 0.031 0.000 0.976 80 S CA 0.072 58.216 58.200 -0.093 0.000 0.908 80 S CB 0.126 63.265 63.200 -0.102 0.000 0.781 80 S HN 0.123 nan 8.310 nan 0.000 0.519 81 Y N 2.308 122.578 120.300 -0.051 0.000 2.326 81 Y HA 0.507 5.054 4.550 -0.005 0.000 0.324 81 Y C 0.891 176.790 175.900 -0.000 0.000 1.291 81 Y CA -1.715 56.368 58.100 -0.028 0.000 1.348 81 Y CB 0.311 38.721 38.460 -0.084 0.000 1.294 81 Y HN -0.029 nan 8.280 nan 0.000 0.525 82 E N 0.484 120.805 120.200 0.203 0.000 2.222 82 E HA 0.210 4.557 4.350 -0.005 0.000 0.272 82 E C -0.926 175.729 176.600 0.091 0.000 0.982 82 E CA -0.847 55.616 56.400 0.104 0.000 0.842 82 E CB 0.840 30.576 29.700 0.060 0.000 1.144 82 E HN 0.610 nan 8.360 nan 0.000 0.397 83 N N 1.694 120.430 118.700 0.061 0.000 2.440 83 N HA 0.047 4.784 4.740 -0.005 0.000 0.265 83 N C -0.181 175.331 175.510 0.003 0.000 1.239 83 N CA 0.558 53.632 53.050 0.040 0.000 0.909 83 N CB 0.630 39.133 38.487 0.027 0.000 1.066 83 N HN 0.328 nan 8.380 nan 0.000 0.474 84 E N 2.722 122.907 120.200 -0.024 0.000 2.354 84 E HA 0.248 4.595 4.350 -0.005 0.000 0.283 84 E C -1.403 175.124 176.600 -0.123 0.000 0.938 84 E CA -0.612 55.739 56.400 -0.082 0.000 0.777 84 E CB 1.405 31.021 29.700 -0.140 0.000 1.222 84 E HN 0.398 nan 8.360 nan 0.000 0.423 85 I N 6.241 126.749 120.570 -0.104 0.000 2.312 85 I HA 0.165 4.332 4.170 -0.005 0.000 0.291 85 I C 1.212 177.241 176.117 -0.148 0.000 1.031 85 I CA -0.081 61.153 61.300 -0.109 0.000 1.293 85 I CB 0.733 38.693 38.000 -0.066 0.000 1.403 85 I HN 0.678 nan 8.210 nan 0.000 0.484 86 I N 4.500 124.949 120.570 -0.202 0.000 2.235 86 I HA -0.133 4.034 4.170 -0.005 0.000 0.241 86 I C 0.667 176.714 176.117 -0.117 0.000 1.085 86 I CA 1.253 62.428 61.300 -0.208 0.000 1.378 86 I CB 0.012 37.830 38.000 -0.302 0.000 1.076 86 I HN 0.750 nan 8.210 nan 0.000 0.415 87 D N -2.270 118.075 120.400 -0.091 0.000 2.946 87 D HA 0.012 4.649 4.640 -0.005 0.000 0.337 87 D C 0.166 176.445 176.300 -0.035 0.000 1.332 87 D CA -0.487 53.483 54.000 -0.049 0.000 0.935 87 D CB 0.201 40.982 40.800 -0.032 0.000 1.440 87 D HN -0.200 nan 8.370 nan 0.000 0.540 88 D N -1.336 119.054 120.400 -0.016 0.000 2.264 88 D HA -0.017 4.620 4.640 -0.005 0.000 0.208 88 D C 0.736 177.037 176.300 0.002 0.000 0.966 88 D CA 1.241 55.237 54.000 -0.007 0.000 0.864 88 D CB -0.070 40.730 40.800 -0.000 0.000 0.933 88 D HN 0.422 nan 8.370 nan 0.000 0.499 89 N N -1.458 117.248 118.700 0.010 0.000 2.250 89 N HA 0.236 4.974 4.740 -0.005 0.000 0.190 89 N C -0.369 175.157 175.510 0.026 0.000 1.116 89 N CA -0.053 53.016 53.050 0.032 0.000 0.881 89 N CB 1.399 39.922 38.487 0.060 0.000 1.006 89 N HN 0.088 nan 8.380 nan 0.000 0.491 90 I N 1.403 121.962 120.570 -0.019 0.000 2.533 90 I HA 0.425 4.592 4.170 -0.005 0.000 0.290 90 I C -1.076 174.965 176.117 -0.127 0.000 1.056 90 I CA -0.606 60.645 61.300 -0.082 0.000 1.057 90 I CB 2.340 40.279 38.000 -0.102 0.000 1.240 90 I HN -0.177 nan 8.210 nan 0.000 0.423 91 I N 4.480 124.978 120.570 -0.119 0.000 2.647 91 I HA 0.388 4.555 4.170 -0.005 0.000 0.295 91 I C -0.659 175.434 176.117 -0.040 0.000 1.078 91 I CA -0.583 60.659 61.300 -0.098 0.000 1.048 91 I CB 2.361 40.335 38.000 -0.043 0.000 1.239 91 I HN 0.534 nan 8.210 nan 0.000 0.421 92 H N 3.514 122.438 119.070 -0.243 0.000 2.457 92 H HA 0.729 5.282 4.556 -0.005 0.000 0.335 92 H C -0.621 174.672 175.328 -0.057 0.000 1.115 92 H CA -0.881 55.000 56.048 -0.278 0.000 1.219 92 H CB 2.138 31.500 29.762 -0.666 0.000 1.471 92 H HN 0.682 nan 8.280 nan 0.000 0.491 93 A N 1.410 124.334 122.820 0.173 0.000 2.414 93 A HA 0.285 4.602 4.320 -0.005 0.000 0.306 93 A C 0.567 178.233 177.584 0.136 0.000 1.054 93 A CA -0.653 51.454 52.037 0.117 0.000 0.724 93 A CB 1.241 20.281 19.000 0.066 0.000 1.267 93 A HN 0.772 nan 8.150 nan 0.000 0.418 94 S N 0.250 116.005 115.700 0.092 0.000 2.548 94 S HA 0.330 4.797 4.470 -0.005 0.000 0.215 94 S C 0.612 175.221 174.600 0.015 0.000 0.976 94 S CA 0.606 58.840 58.200 0.057 0.000 0.908 94 S CB -0.501 62.735 63.200 0.059 0.000 0.781 94 S HN 1.909 nan 8.310 nan 0.000 0.519 95 S N -0.530 115.181 115.700 0.019 0.000 2.596 95 S HA 0.588 5.055 4.470 -0.005 0.000 0.270 95 S C 0.426 175.034 174.600 0.014 0.000 1.155 95 S CA -0.944 57.261 58.200 0.009 0.000 0.827 95 S CB 0.249 63.455 63.200 0.010 0.000 1.130 95 S HN 0.058 nan 8.310 nan 0.000 0.467 96 I N 1.139 121.717 120.570 0.013 0.000 2.226 96 I HA -0.163 4.004 4.170 -0.005 0.000 0.245 96 I C 2.327 178.458 176.117 0.022 0.000 1.100 96 I CA 1.551 62.863 61.300 0.020 0.000 1.374 96 I CB -0.442 37.572 38.000 0.024 0.000 1.057 96 I HN 0.707 nan 8.210 nan 0.000 0.413 97 E N 0.628 120.839 120.200 0.018 0.000 2.085 97 E HA -0.173 4.174 4.350 -0.005 0.000 0.194 97 E C 2.325 178.936 176.600 0.017 0.000 0.994 97 E CA 1.466 57.876 56.400 0.017 0.000 0.801 97 E CB -0.332 29.376 29.700 0.013 0.000 0.743 97 E HN 0.269 nan 8.360 nan 0.000 0.453 98 S N 0.243 115.955 115.700 0.019 0.000 2.368 98 S HA -0.177 4.290 4.470 -0.005 0.000 0.224 98 S C 2.081 176.694 174.600 0.022 0.000 1.029 98 S CA 1.195 59.407 58.200 0.020 0.000 0.988 98 S CB -0.445 62.770 63.200 0.025 0.000 0.838 98 S HN 0.471 nan 8.310 nan 0.000 0.462 99 S N 2.032 117.748 115.700 0.026 0.000 2.383 99 S HA -0.043 4.424 4.470 -0.005 0.000 0.229 99 S C 1.645 176.261 174.600 0.027 0.000 1.030 99 S CA 1.025 59.242 58.200 0.029 0.000 1.002 99 S CB -0.675 62.545 63.200 0.033 0.000 0.829 99 S HN 0.478 nan 8.310 nan 0.000 0.467 100 L N 1.015 122.252 121.223 0.025 0.000 2.552 100 L HA 0.209 4.546 4.340 -0.005 0.000 0.227 100 L C 1.679 178.559 176.870 0.016 0.000 1.146 100 L CA 0.552 55.405 54.840 0.022 0.000 0.858 100 L CB -0.577 41.496 42.059 0.023 0.000 0.969 100 L HN 0.384 nan 8.230 nan 0.000 0.451 101 N N -0.627 118.082 118.700 0.015 0.000 2.280 101 N HA 0.148 4.885 4.740 -0.005 0.000 0.192 101 N C 0.764 176.280 175.510 0.009 0.000 1.109 101 N CA -0.008 53.048 53.050 0.011 0.000 0.855 101 N CB 0.502 38.995 38.487 0.010 0.000 0.974 101 N HN 0.224 nan 8.380 nan 0.000 0.482 102 L N 1.138 122.368 121.223 0.012 0.000 3.062 102 L HA 0.239 4.576 4.340 -0.005 0.000 0.255 102 L C 0.224 177.100 176.870 0.011 0.000 1.274 102 L CA -0.156 54.689 54.840 0.009 0.000 1.047 102 L CB 0.801 42.866 42.059 0.010 0.000 1.402 102 L HN 0.050 nan 8.230 nan 0.000 0.550 103 V N -4.398 115.522 119.914 0.011 0.000 2.854 103 V HA 0.191 4.308 4.120 -0.005 0.000 0.366 103 V C 1.398 177.496 176.094 0.007 0.000 1.322 103 V CA 0.284 62.592 62.300 0.012 0.000 1.243 103 V CB 0.185 32.018 31.823 0.016 0.000 1.337 103 V HN 0.324 nan 8.190 nan 0.000 0.585 104 S N -0.411 115.292 115.700 0.005 0.000 2.453 104 S HA -0.080 4.388 4.470 -0.005 0.000 0.231 104 S C 0.950 175.551 174.600 0.001 0.000 1.005 104 S CA 1.241 59.442 58.200 0.002 0.000 0.949 104 S CB -0.273 62.928 63.200 0.001 0.000 0.774 104 S HN 0.608 nan 8.310 nan 0.000 0.510 105 D N 1.531 121.933 120.400 0.003 0.000 2.363 105 D HA 0.249 4.886 4.640 -0.005 0.000 0.214 105 D C 0.569 176.872 176.300 0.004 0.000 1.093 105 D CA 0.075 54.076 54.000 0.002 0.000 0.837 105 D CB 0.769 41.571 40.800 0.002 0.000 0.948 105 D HN 0.528 nan 8.370 nan 0.000 0.507 106 V N -2.529 117.388 119.914 0.005 0.000 3.019 106 V HA 0.444 4.561 4.120 -0.005 0.000 0.317 106 V C 1.152 177.245 176.094 -0.002 0.000 1.094 106 V CA -0.806 61.498 62.300 0.008 0.000 1.000 106 V CB 2.734 34.569 31.823 0.020 0.000 1.060 106 V HN -0.214 nan 8.190 nan 0.000 0.443 107 E N 1.094 121.291 120.200 -0.004 0.000 2.030 107 E HA 0.187 4.534 4.350 -0.005 0.000 0.189 107 E C 0.820 177.394 176.600 -0.043 0.000 0.974 107 E CA 0.432 56.819 56.400 -0.021 0.000 0.807 107 E CB 0.368 30.054 29.700 -0.024 0.000 0.771 107 E HN 0.719 nan 8.360 nan 0.000 0.451 108 R N -0.238 120.232 120.500 -0.050 0.000 2.854 108 R HA 0.519 4.856 4.340 -0.005 0.000 0.271 108 R C -1.384 174.823 176.300 -0.156 0.000 0.996 108 R CA -0.870 55.137 56.100 -0.154 0.000 0.961 108 R CB 2.495 32.628 30.300 -0.278 0.000 1.182 108 R HN -0.046 nan 8.270 nan 0.000 0.479 109 V N 2.521 122.284 119.914 -0.252 0.000 2.495 109 V HA 0.467 4.584 4.120 -0.005 0.000 0.298 109 V C -1.023 174.894 176.094 -0.295 0.000 1.031 109 V CA -0.631 61.591 62.300 -0.130 0.000 0.871 109 V CB 1.388 33.187 31.823 -0.039 0.000 0.988 109 V HN 0.508 nan 8.190 nan 0.000 0.432 110 F N 4.350 124.362 119.950 0.103 0.000 2.444 110 F HA 0.591 5.116 4.527 -0.004 0.000 0.342 110 F C 0.233 176.127 175.800 0.158 0.000 1.121 110 F CA -0.599 57.482 58.000 0.135 0.000 0.997 110 F CB 1.520 40.585 39.000 0.107 0.000 1.130 110 F HN 0.263 nan 8.300 nan 0.000 0.454 111 I N 5.518 126.291 120.570 0.338 0.000 2.337 111 I HA 0.186 4.353 4.170 -0.005 0.000 0.291 111 I C 1.111 177.469 176.117 0.402 0.000 1.046 111 I CA -0.011 61.467 61.300 0.297 0.000 1.324 111 I CB 0.854 39.011 38.000 0.263 0.000 1.409 111 I HN 0.698 nan 8.210 nan 0.000 0.494 112 I N 2.762 123.532 120.570 0.333 0.000 3.968 112 I HA 0.623 4.790 4.170 -0.005 0.000 0.328 112 I C 0.761 176.991 176.117 0.189 0.000 1.290 112 I CA -0.073 61.459 61.300 0.387 0.000 1.163 112 I CB 0.314 38.590 38.000 0.460 0.000 1.024 112 I HN 0.654 nan 8.210 nan 0.000 0.413 113 G N 0.208 108.929 108.800 -0.131 0.000 2.369 113 G HA2 0.316 4.274 3.960 -0.005 0.000 0.307 113 G HA3 0.316 4.274 3.960 -0.005 0.000 0.307 113 G C -0.396 174.278 174.900 -0.377 0.000 1.327 113 G CA -0.524 44.172 45.100 -0.672 0.000 0.963 113 G HN 0.397 nan 8.290 nan 0.000 0.590 114 G N -1.021 107.564 108.800 -0.358 0.000 2.714 114 G HA2 0.669 4.626 3.960 -0.005 0.000 0.197 114 G HA3 0.669 4.626 3.960 -0.005 0.000 0.197 114 G C 1.691 176.249 174.900 -0.570 0.000 1.449 114 G CA 1.275 46.112 45.100 -0.438 0.000 1.065 114 G HN 1.873 nan 8.290 nan 0.000 0.575 115 A N -0.824 121.867 122.820 -0.215 0.000 1.883 115 A HA -0.108 4.210 4.320 -0.005 0.000 0.217 115 A C 2.134 179.729 177.584 0.018 0.000 1.186 115 A CA 2.366 54.398 52.037 -0.007 0.000 0.624 115 A CB -0.751 18.249 19.000 -0.000 0.000 0.822 115 A HN 0.718 nan 8.150 nan 0.000 0.444 116 E N -0.537 119.642 120.200 -0.035 0.000 2.077 116 E HA -0.167 4.181 4.350 -0.005 0.000 0.193 116 E C 1.863 178.472 176.600 0.015 0.000 0.989 116 E CA 1.212 57.613 56.400 0.001 0.000 0.800 116 E CB -0.124 29.562 29.700 -0.023 0.000 0.746 116 E HN 0.512 nan 8.360 nan 0.000 0.452 117 I N 0.693 121.228 120.570 -0.059 0.000 2.179 117 I HA -0.254 3.913 4.170 -0.005 0.000 0.242 117 I C 2.140 178.313 176.117 0.093 0.000 1.088 117 I CA 1.295 62.578 61.300 -0.028 0.000 1.357 117 I CB -1.407 36.527 38.000 -0.110 0.000 1.051 117 I HN 0.221 nan 8.210 nan 0.000 0.409 118 Y N 1.778 122.159 120.300 0.135 0.000 2.114 118 Y HA -0.232 4.315 4.550 -0.005 0.000 0.282 118 Y C 2.488 178.560 175.900 0.286 0.000 1.165 118 Y CA 1.170 59.418 58.100 0.247 0.000 1.148 118 Y CB -1.391 37.255 38.460 0.310 0.000 0.972 118 Y HN 0.312 nan 8.280 nan 0.000 0.504 119 N N 0.200 119.137 118.700 0.395 0.000 2.309 119 N HA -0.132 4.606 4.740 -0.005 0.000 0.182 119 N C 1.458 177.082 175.510 0.190 0.000 1.018 119 N CA 1.237 54.467 53.050 0.300 0.000 0.876 119 N CB -0.271 38.352 38.487 0.227 0.000 0.972 119 N HN 0.578 nan 8.380 nan 0.000 0.434 120 E N -0.234 120.052 120.200 0.144 0.000 2.299 120 E HA 0.085 4.433 4.350 -0.005 0.000 0.193 120 E C 1.220 177.872 176.600 0.087 0.000 0.998 120 E CA 0.182 56.638 56.400 0.093 0.000 0.851 120 E CB 0.322 30.060 29.700 0.062 0.000 0.795 120 E HN 0.127 nan 8.360 nan 0.000 0.492 121 L N 0.415 121.703 121.223 0.108 0.000 2.513 121 L HA 0.079 4.416 4.340 -0.005 0.000 0.222 121 L C 2.090 178.984 176.870 0.040 0.000 1.096 121 L CA 0.395 55.284 54.840 0.080 0.000 0.857 121 L CB -0.231 41.892 42.059 0.107 0.000 1.026 121 L HN 0.181 nan 8.230 nan 0.000 0.469 122 I N 0.769 121.330 120.570 -0.014 0.000 2.335 122 I HA -0.270 3.897 4.170 -0.005 0.000 0.251 122 I C 1.489 177.621 176.117 0.025 0.000 1.129 122 I CA 1.726 62.922 61.300 -0.172 0.000 1.402 122 I CB -0.187 37.505 38.000 -0.514 0.000 1.069 122 I HN 0.264 nan 8.210 nan 0.000 0.424 123 N N -0.147 118.580 118.700 0.044 0.000 2.322 123 N HA 0.040 4.777 4.740 -0.005 0.000 0.194 123 N C 0.168 175.698 175.510 0.033 0.000 1.126 123 N CA -0.143 52.937 53.050 0.050 0.000 0.845 123 N CB -0.247 38.269 38.487 0.047 0.000 0.976 123 N HN 0.365 nan 8.380 nan 0.000 0.475 124 N N 0.319 119.043 118.700 0.041 0.000 2.442 124 N HA -0.008 4.729 4.740 -0.005 0.000 0.265 124 N C 1.223 176.746 175.510 0.022 0.000 1.138 124 N CA -0.289 52.780 53.050 0.031 0.000 0.956 124 N CB 0.652 39.163 38.487 0.040 0.000 1.067 124 N HN 0.054 nan 8.380 nan 0.000 0.474 125 S N 3.742 119.441 115.700 -0.002 0.000 2.442 125 S HA -0.136 4.331 4.470 -0.005 0.000 0.236 125 S C 1.611 176.205 174.600 -0.011 0.000 1.007 125 S CA 0.659 58.844 58.200 -0.025 0.000 0.965 125 S CB -0.338 62.842 63.200 -0.033 0.000 0.773 125 S HN 0.630 nan 8.310 nan 0.000 0.504 126 L N 1.157 122.386 121.223 0.010 0.000 2.141 126 L HA 0.074 4.411 4.340 -0.005 0.000 0.209 126 L C 0.645 177.539 176.870 0.040 0.000 1.094 126 L CA 0.323 55.174 54.840 0.019 0.000 0.763 126 L CB -0.487 41.585 42.059 0.021 0.000 0.908 126 L HN 0.214 nan 8.230 nan 0.000 0.437 127 V N 0.855 120.809 119.914 0.066 0.000 2.421 127 V HA -0.024 4.093 4.120 -0.005 0.000 0.271 127 V C 1.117 177.306 176.094 0.159 0.000 1.031 127 V CA 0.726 63.101 62.300 0.125 0.000 1.032 127 V CB 1.005 32.919 31.823 0.151 0.000 1.009 127 V HN 0.396 nan 8.190 nan 0.000 0.477 128 S N 2.726 118.503 115.700 0.128 0.000 2.603 128 S HA 0.311 4.778 4.470 -0.005 0.000 0.232 128 S C 0.119 174.706 174.600 -0.021 0.000 1.016 128 S CA -0.318 57.887 58.200 0.008 0.000 0.976 128 S CB 0.027 63.154 63.200 -0.123 0.000 0.921 128 S HN 0.802 nan 8.310 nan 0.000 0.516 129 H N 0.104 119.348 119.070 0.290 0.000 2.894 129 H HA 0.620 5.174 4.556 -0.003 0.000 0.367 129 H C -1.349 174.009 175.328 0.051 0.000 1.144 129 H CA -0.728 55.447 56.048 0.212 0.000 1.180 129 H CB 1.601 31.372 29.762 0.015 0.000 1.758 129 H HN 0.100 nan 8.280 nan 0.000 0.541 130 L N 3.413 124.684 121.223 0.080 0.000 2.333 130 L HA 0.397 4.734 4.340 -0.005 0.000 0.280 130 L C -0.992 175.917 176.870 0.066 0.000 1.004 130 L CA -0.846 53.917 54.840 -0.128 0.000 0.820 130 L CB 1.372 43.101 42.059 -0.550 0.000 1.247 130 L HN 0.292 nan 8.230 nan 0.000 0.416 131 L N 5.296 126.564 121.223 0.076 0.000 2.283 131 L HA 0.483 4.821 4.340 -0.005 0.000 0.281 131 L C -0.285 176.693 176.870 0.180 0.000 1.033 131 L CA 0.278 55.208 54.840 0.150 0.000 0.848 131 L CB 0.938 43.086 42.059 0.148 0.000 1.226 131 L HN 0.430 nan 8.230 nan 0.000 0.429 132 I N 1.930 122.626 120.570 0.211 0.000 2.378 132 I HA 0.290 4.458 4.170 -0.005 0.000 0.291 132 I C 0.093 176.314 176.117 0.173 0.000 0.992 132 I CA -0.434 60.938 61.300 0.121 0.000 1.154 132 I CB 1.775 39.774 38.000 -0.002 0.000 1.315 132 I HN 0.401 nan 8.210 nan 0.000 0.448 133 T N 5.764 120.390 114.554 0.120 0.000 2.739 133 T HA 0.162 4.509 4.350 -0.005 0.000 0.298 133 T C -0.008 174.661 174.700 -0.051 0.000 0.929 133 T CA -0.376 61.758 62.100 0.057 0.000 1.014 133 T CB -0.084 68.798 68.868 0.024 0.000 0.914 133 T HN 0.457 nan 8.240 nan 0.000 0.509 134 E N 3.527 123.715 120.200 -0.019 0.000 2.130 134 E HA 0.311 4.658 4.350 -0.005 0.000 0.284 134 E C -0.226 176.328 176.600 -0.076 0.000 1.018 134 E CA -0.270 56.111 56.400 -0.031 0.000 0.817 134 E CB 0.994 30.720 29.700 0.044 0.000 1.078 134 E HN 0.564 nan 8.360 nan 0.000 0.396 135 I N 2.670 123.143 120.570 -0.162 0.000 2.437 135 I HA 0.247 4.415 4.170 -0.005 0.000 0.298 135 I C 0.224 176.320 176.117 -0.036 0.000 0.984 135 I CA -0.404 60.793 61.300 -0.172 0.000 1.214 135 I CB 1.363 39.018 38.000 -0.574 0.000 1.365 135 I HN 0.406 nan 8.210 nan 0.000 0.469 136 E N 3.079 123.318 120.200 0.065 0.000 2.343 136 E HA 0.550 4.897 4.350 -0.005 0.000 0.270 136 E C -1.490 175.197 176.600 0.146 0.000 0.895 136 E CA -0.932 55.518 56.400 0.084 0.000 0.767 136 E CB 2.827 32.547 29.700 0.034 0.000 1.248 136 E HN 0.518 nan 8.360 nan 0.000 0.440 137 H N 0.873 119.935 119.070 -0.014 0.000 2.996 137 H HA 0.240 4.793 4.556 -0.005 0.000 0.368 137 H C -2.128 173.145 175.328 -0.092 0.000 1.185 137 H CA -1.693 54.280 56.048 -0.124 0.000 1.160 137 H CB 1.745 31.416 29.762 -0.151 0.000 1.820 137 H HN 0.266 nan 8.280 nan 0.000 0.547 138 P HA -0.068 nan 4.420 nan 0.000 0.218 138 P C -0.353 176.946 177.300 -0.002 0.000 1.149 138 P CA 0.978 63.971 63.100 -0.179 0.000 0.817 138 P CB 0.329 31.875 31.700 -0.257 0.000 0.785 139 S N -2.138 113.687 115.700 0.208 0.000 2.293 139 S HA 0.317 4.784 4.470 -0.005 0.000 0.154 139 S C -2.024 172.706 174.600 0.216 0.000 1.602 139 S CA -1.225 57.089 58.200 0.189 0.000 1.260 139 S CB 1.223 64.486 63.200 0.105 0.000 1.270 139 S HN -0.028 nan 8.310 nan 0.000 0.416 140 P HA -0.212 nan 4.420 nan 0.000 0.217 140 P C 1.422 178.744 177.300 0.037 0.000 1.148 140 P CA 1.469 64.614 63.100 0.076 0.000 0.828 140 P CB 0.110 31.875 31.700 0.109 0.000 0.783 141 E N 0.521 120.747 120.200 0.043 0.000 2.338 141 E HA -0.080 4.267 4.350 -0.005 0.000 0.197 141 E C 1.398 177.999 176.600 0.001 0.000 1.007 141 E CA 0.965 57.383 56.400 0.030 0.000 0.849 141 E CB -1.277 28.439 29.700 0.027 0.000 0.774 141 E HN 0.235 nan 8.360 nan 0.000 0.506 142 S N 0.804 116.494 115.700 -0.017 0.000 2.522 142 S HA 0.086 4.553 4.470 -0.005 0.000 0.227 142 S C 0.949 175.496 174.600 -0.087 0.000 0.986 142 S CA 0.083 58.258 58.200 -0.042 0.000 0.929 142 S CB 0.018 63.207 63.200 -0.018 0.000 0.769 142 S HN 0.192 nan 8.310 nan 0.000 0.529 143 I N 2.979 123.490 120.570 -0.097 0.000 2.315 143 I HA 0.258 4.425 4.170 -0.005 0.000 0.291 143 I C 0.308 176.353 176.117 -0.120 0.000 1.006 143 I CA -0.731 60.512 61.300 -0.095 0.000 1.265 143 I CB 0.267 38.263 38.000 -0.007 0.000 1.387 143 I HN 0.118 nan 8.210 nan 0.000 0.475 144 E N 6.349 126.393 120.200 -0.260 0.000 2.324 144 E HA 0.307 4.654 4.350 -0.005 0.000 0.271 144 E C -0.615 175.718 176.600 -0.445 0.000 1.028 144 E CA -0.057 56.053 56.400 -0.483 0.000 0.890 144 E CB 1.274 30.375 29.700 -0.998 0.000 1.004 144 E HN 0.416 nan 8.360 nan 0.000 0.431 145 M N 2.505 122.001 119.600 -0.173 0.000 2.365 145 M HA 0.089 4.566 4.480 -0.005 0.000 0.287 145 M C -1.440 174.909 176.300 0.081 0.000 1.154 145 M CA -0.313 54.965 55.300 -0.037 0.000 0.941 145 M CB 1.799 34.334 32.600 -0.109 0.000 1.704 145 M HN 0.331 nan 8.290 nan 0.000 0.479 146 D N 0.179 120.586 120.400 0.013 0.000 2.520 146 D HA 0.244 4.881 4.640 -0.005 0.000 0.223 146 D C -0.864 175.372 176.300 -0.106 0.000 1.186 146 D CA 0.009 54.039 54.000 0.050 0.000 0.821 146 D CB 0.563 41.408 40.800 0.075 0.000 1.072 146 D HN 0.466 nan 8.370 nan 0.000 0.518 147 T N 0.373 114.637 114.554 -0.484 0.000 2.928 147 T HA 0.565 4.913 4.350 -0.005 0.000 0.296 147 T C -1.162 173.106 174.700 -0.721 0.000 1.000 147 T CA -0.444 61.439 62.100 -0.361 0.000 0.989 147 T CB 1.153 69.890 68.868 -0.219 0.000 1.005 147 T HN -0.083 nan 8.240 nan 0.000 0.442 148 F N 0.990 120.931 119.950 -0.014 0.000 2.620 148 F HA 0.620 5.144 4.527 -0.005 0.000 0.320 148 F C -0.206 175.523 175.800 -0.119 0.000 1.069 148 F CA -1.351 56.619 58.000 -0.050 0.000 0.953 148 F CB 1.314 40.291 39.000 -0.039 0.000 1.322 148 F HN 0.225 nan 8.300 nan 0.000 0.479 149 L N 2.364 123.556 121.223 -0.052 0.000 2.326 149 L HA 0.388 4.725 4.340 -0.005 0.000 0.278 149 L C -0.282 176.448 176.870 -0.233 0.000 1.092 149 L CA -0.674 53.929 54.840 -0.395 0.000 0.810 149 L CB 0.866 42.430 42.059 -0.825 0.000 1.153 149 L HN 0.440 nan 8.230 nan 0.000 0.439 150 K N 4.465 124.759 120.400 -0.177 0.000 2.724 150 K HA 0.367 4.684 4.320 -0.005 0.000 0.198 150 K C -1.127 175.617 176.600 0.239 0.000 1.099 150 K CA -0.265 56.046 56.287 0.040 0.000 1.025 150 K CB 0.131 32.688 32.500 0.096 0.000 1.509 150 K HN 0.154 nan 8.250 nan 0.000 0.564 151 F N 2.051 121.969 119.950 -0.054 0.000 2.422 151 F HA 0.366 4.891 4.527 -0.003 0.000 0.333 151 F C -1.514 174.271 175.800 -0.025 0.000 1.095 151 F CA -3.465 54.484 58.000 -0.085 0.000 1.038 151 F CB 0.793 39.638 39.000 -0.258 0.000 1.156 151 F HN 0.061 nan 8.300 nan 0.000 0.483 152 P HA 0.145 nan 4.420 nan 0.000 0.219 152 P C 0.718 178.193 177.300 0.292 0.000 1.832 152 P CA -0.130 63.098 63.100 0.214 0.000 1.014 152 P CB 0.385 32.204 31.700 0.198 0.000 1.939 153 L N 1.786 123.121 121.223 0.187 0.000 2.261 153 L HA -0.186 4.152 4.340 -0.005 0.000 0.216 153 L C 2.492 179.551 176.870 0.315 0.000 1.114 153 L CA 1.683 56.621 54.840 0.163 0.000 0.777 153 L CB -0.944 41.039 42.059 -0.126 0.000 0.910 153 L HN 0.315 nan 8.230 nan 0.000 0.440 154 E N -1.899 118.443 120.200 0.235 0.000 2.338 154 E HA -0.123 4.225 4.350 -0.005 0.000 0.197 154 E C 1.480 178.191 176.600 0.186 0.000 1.007 154 E CA 1.148 57.667 56.400 0.198 0.000 0.849 154 E CB -0.338 29.440 29.700 0.130 0.000 0.774 154 E HN 0.393 nan 8.360 nan 0.000 0.506 155 S N -0.095 115.727 115.700 0.203 0.000 2.605 155 S HA 0.153 4.620 4.470 -0.005 0.000 0.217 155 S C -0.680 173.883 174.600 -0.062 0.000 0.958 155 S CA -0.292 57.940 58.200 0.053 0.000 0.919 155 S CB -0.124 63.070 63.200 -0.010 0.000 0.780 155 S HN 0.257 nan 8.310 nan 0.000 0.507 156 W N 0.488 121.873 121.300 0.142 0.000 2.962 156 W HA 0.509 5.170 4.660 0.002 0.000 0.341 156 W C -0.599 176.123 176.519 0.339 0.000 1.155 156 W CA -0.643 56.842 57.345 0.233 0.000 1.165 156 W CB 1.078 30.694 29.460 0.260 0.000 1.435 156 W HN -0.308 nan 8.180 nan 0.000 0.546 157 T N 1.613 116.495 114.554 0.547 0.000 2.848 157 T HA 0.280 4.628 4.350 -0.005 0.000 0.285 157 T C -0.759 173.967 174.700 0.045 0.000 0.995 157 T CA -0.999 61.248 62.100 0.245 0.000 0.970 157 T CB 1.538 70.468 68.868 0.102 0.000 0.976 157 T HN 0.247 nan 8.240 nan 0.000 0.441 158 K N 3.273 123.385 120.400 -0.482 0.000 2.297 158 K HA 0.176 4.493 4.320 -0.005 0.000 0.286 158 K C -0.089 176.247 176.600 -0.440 0.000 1.053 158 K CA -0.535 55.114 56.287 -1.065 0.000 0.940 158 K CB 0.505 32.066 32.500 -1.565 0.000 1.019 158 K HN 0.444 nan 8.250 nan 0.000 0.475 159 Q N 3.331 122.960 119.800 -0.284 0.000 2.317 159 Q HA 0.318 4.655 4.340 -0.005 0.000 0.229 159 Q C -2.122 173.811 176.000 -0.112 0.000 0.984 159 Q CA -1.996 53.738 55.803 -0.115 0.000 0.911 159 Q CB 0.464 29.199 28.738 -0.006 0.000 1.217 159 Q HN 0.579 nan 8.270 nan 0.000 0.501 160 P HA 0.068 nan 4.420 nan 0.000 0.272 160 P C 0.442 177.736 177.300 -0.010 0.000 1.230 160 P CA -0.159 62.920 63.100 -0.035 0.000 0.788 160 P CB 0.737 32.429 31.700 -0.013 0.000 0.949 161 K N 1.100 121.499 120.400 -0.002 0.000 2.113 161 K HA -0.179 4.138 4.320 -0.005 0.000 0.208 161 K C 1.856 178.484 176.600 0.047 0.000 1.047 161 K CA 2.080 58.383 56.287 0.026 0.000 0.928 161 K CB -0.401 32.114 32.500 0.025 0.000 0.716 161 K HN 0.557 nan 8.250 nan 0.000 0.446 162 S N 0.601 116.324 115.700 0.038 0.000 2.400 162 S HA -0.143 4.324 4.470 -0.005 0.000 0.232 162 S C 1.572 176.212 174.600 0.066 0.000 1.025 162 S CA 1.014 59.243 58.200 0.048 0.000 0.993 162 S CB -0.207 63.014 63.200 0.036 0.000 0.808 162 S HN 0.313 nan 8.310 nan 0.000 0.478 163 E N 1.101 121.341 120.200 0.067 0.000 2.072 163 E HA 0.025 4.373 4.350 -0.005 0.000 0.190 163 E C 2.066 178.742 176.600 0.127 0.000 0.982 163 E CA 0.697 57.156 56.400 0.097 0.000 0.803 163 E CB -0.526 29.230 29.700 0.093 0.000 0.755 163 E HN 0.505 nan 8.360 nan 0.000 0.453 164 L N 1.529 122.815 121.223 0.104 0.000 2.046 164 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 164 L C 2.491 179.468 176.870 0.179 0.000 1.077 164 L CA 1.828 56.748 54.840 0.135 0.000 0.747 164 L CB -0.580 41.551 42.059 0.121 0.000 0.896 164 L HN -0.007 nan 8.230 nan 0.000 0.432 165 Q N -0.076 119.805 119.800 0.134 0.000 2.135 165 Q HA -0.240 4.097 4.340 -0.005 0.000 0.204 165 Q C 2.164 178.233 176.000 0.115 0.000 0.981 165 Q CA 2.008 57.882 55.803 0.119 0.000 0.856 165 Q CB -0.117 28.672 28.738 0.085 0.000 0.902 165 Q HN 0.519 nan 8.270 nan 0.000 0.425 166 K N -0.976 119.495 120.400 0.118 0.000 2.057 166 K HA -0.134 4.183 4.320 -0.005 0.000 0.206 166 K C 1.948 178.617 176.600 0.115 0.000 1.050 166 K CA 1.216 57.562 56.287 0.098 0.000 0.935 166 K CB -0.342 32.217 32.500 0.098 0.000 0.715 166 K HN 0.211 nan 8.250 nan 0.000 0.439 167 F N 1.695 121.653 119.950 0.013 0.000 2.095 167 F HA -0.218 4.306 4.527 -0.005 0.000 0.298 167 F C 1.957 177.756 175.800 -0.003 0.000 1.104 167 F CA 1.491 59.482 58.000 -0.016 0.000 1.232 167 F CB -0.086 38.876 39.000 -0.063 0.000 0.987 167 F HN -0.155 nan 8.300 nan 0.000 0.475 168 V N -1.533 118.517 119.914 0.227 0.000 3.623 168 V HA 0.424 4.541 4.120 -0.005 0.000 0.271 168 V C 1.401 177.507 176.094 0.019 0.000 1.248 168 V CA 0.543 62.912 62.300 0.114 0.000 1.156 168 V CB -0.758 31.158 31.823 0.156 0.000 0.870 168 V HN 0.727 nan 8.190 nan 0.000 0.453 169 G N 2.401 111.212 108.800 0.018 0.000 2.543 169 G HA2 -0.420 3.537 3.960 -0.005 0.000 0.286 169 G HA3 -0.420 3.537 3.960 -0.005 0.000 0.286 169 G C 0.629 175.539 174.900 0.017 0.000 1.153 169 G CA 0.629 45.729 45.100 0.000 0.000 0.968 169 G HN 0.806 nan 8.290 nan 0.000 0.544 170 D N 1.260 121.663 120.400 0.005 0.000 2.363 170 D HA 0.067 4.704 4.640 -0.005 0.000 0.220 170 D C 1.096 177.408 176.300 0.021 0.000 0.994 170 D CA 1.290 55.297 54.000 0.012 0.000 0.890 170 D CB -0.824 39.978 40.800 0.003 0.000 0.906 170 D HN 0.498 nan 8.370 nan 0.000 0.530 171 T N 1.189 115.757 114.554 0.023 0.000 2.908 171 T HA 0.141 4.489 4.350 -0.005 0.000 0.301 171 T C 0.423 175.164 174.700 0.068 0.000 1.019 171 T CA -0.387 61.734 62.100 0.036 0.000 1.152 171 T CB 1.774 70.656 68.868 0.023 0.000 0.966 171 T HN -0.098 nan 8.240 nan 0.000 0.540 172 V N 5.193 125.151 119.914 0.073 0.000 2.530 172 V HA 0.235 4.352 4.120 -0.005 0.000 0.282 172 V C 0.326 176.494 176.094 0.124 0.000 1.048 172 V CA -0.311 62.039 62.300 0.083 0.000 0.997 172 V CB 0.593 32.456 31.823 0.068 0.000 0.987 172 V HN 0.667 nan 8.190 nan 0.000 0.477 173 L N 5.460 126.759 121.223 0.125 0.000 2.337 173 L HA 0.488 4.826 4.340 -0.005 0.000 0.269 173 L C 0.298 177.242 176.870 0.123 0.000 1.018 173 L CA -0.159 54.788 54.840 0.178 0.000 0.876 173 L CB 1.062 43.224 42.059 0.172 0.000 1.236 173 L HN 0.623 nan 8.230 nan 0.000 0.436 174 E N 1.879 122.147 120.200 0.113 0.000 2.319 174 E HA 0.211 4.558 4.350 -0.005 0.000 0.268 174 E C -0.982 175.585 176.600 -0.056 0.000 1.050 174 E CA -0.610 55.798 56.400 0.014 0.000 0.878 174 E CB 1.598 31.289 29.700 -0.016 0.000 1.066 174 E HN 0.407 nan 8.360 nan 0.000 0.406 175 D N 1.551 121.903 120.400 -0.080 0.000 2.229 175 D HA 0.088 4.725 4.640 -0.005 0.000 0.249 175 D C -0.593 175.602 176.300 -0.174 0.000 1.027 175 D CA -0.194 53.734 54.000 -0.119 0.000 0.923 175 D CB 0.849 41.605 40.800 -0.075 0.000 1.174 175 D HN 0.334 nan 8.370 nan 0.000 0.443 176 D N 0.917 121.192 120.400 -0.209 0.000 2.735 176 D HA -0.191 4.446 4.640 -0.005 0.000 0.235 176 D C 0.038 176.168 176.300 -0.284 0.000 1.175 176 D CA 0.593 54.464 54.000 -0.214 0.000 0.683 176 D CB -1.092 39.630 40.800 -0.131 0.000 1.008 176 D HN 0.396 nan 8.370 nan 0.000 0.416 177 I N 0.304 120.575 120.570 -0.499 0.000 2.556 177 I HA -0.019 4.148 4.170 -0.005 0.000 0.284 177 I C 1.236 177.047 176.117 -0.510 0.000 1.114 177 I CA 0.496 61.441 61.300 -0.592 0.000 1.418 177 I CB 0.543 37.919 38.000 -1.040 0.000 1.394 177 I HN -0.223 nan 8.210 nan 0.000 0.552 178 K N 6.312 126.558 120.400 -0.256 0.000 2.206 178 K HA 0.506 4.824 4.320 -0.005 0.000 0.264 178 K C -0.851 175.750 176.600 0.003 0.000 0.967 178 K CA -0.608 55.621 56.287 -0.097 0.000 0.844 178 K CB 1.395 33.857 32.500 -0.064 0.000 1.099 178 K HN 0.513 nan 8.250 nan 0.000 0.441 179 E N 1.839 122.121 120.200 0.137 0.000 2.343 179 E HA 0.236 4.583 4.350 -0.005 0.000 0.260 179 E C -0.036 176.709 176.600 0.240 0.000 0.908 179 E CA -0.506 56.015 56.400 0.201 0.000 0.814 179 E CB 1.642 31.509 29.700 0.278 0.000 1.302 179 E HN 0.852 nan 8.360 nan 0.000 0.408 180 G N 3.815 112.700 108.800 0.143 0.000 2.556 180 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.283 180 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.283 180 G C 0.413 175.325 174.900 0.021 0.000 1.177 180 G CA 0.414 45.581 45.100 0.111 0.000 0.978 180 G HN 0.585 nan 8.290 nan 0.000 0.554 181 D N 0.654 121.005 120.400 -0.082 0.000 2.349 181 D HA 0.270 4.908 4.640 -0.005 0.000 0.215 181 D C 0.827 176.892 176.300 -0.392 0.000 1.016 181 D CA 0.269 54.074 54.000 -0.324 0.000 0.870 181 D CB -0.031 40.456 40.800 -0.521 0.000 0.917 181 D HN 0.182 nan 8.370 nan 0.000 0.524 182 F N 0.433 120.421 119.950 0.063 0.000 2.375 182 F HA 0.341 4.865 4.527 -0.005 0.000 0.333 182 F C 0.997 176.825 175.800 0.047 0.000 1.104 182 F CA -0.133 57.920 58.000 0.089 0.000 1.149 182 F CB 1.298 40.367 39.000 0.116 0.000 1.190 182 F HN -0.444 nan 8.300 nan 0.000 0.533 183 T N 2.443 117.128 114.554 0.217 0.000 2.881 183 T HA 0.558 4.905 4.350 -0.005 0.000 0.290 183 T C -1.445 173.319 174.700 0.107 0.000 1.000 183 T CA -0.677 61.454 62.100 0.051 0.000 0.978 183 T CB 1.129 69.974 68.868 -0.037 0.000 0.997 183 T HN 0.480 nan 8.240 nan 0.000 0.443 184 Y N 0.612 120.819 120.300 -0.154 0.000 2.655 184 Y HA 0.821 5.368 4.550 -0.005 0.000 0.336 184 Y C -1.112 174.579 175.900 -0.349 0.000 1.154 184 Y CA -1.407 56.542 58.100 -0.252 0.000 1.055 184 Y CB 1.328 39.597 38.460 -0.318 0.000 1.295 184 Y HN 0.526 nan 8.280 nan 0.000 0.465 185 N N -0.470 118.106 118.700 -0.205 0.000 2.277 185 N HA 0.460 5.197 4.740 -0.005 0.000 0.286 185 N C -2.178 173.144 175.510 -0.314 0.000 1.140 185 N CA -0.820 52.035 53.050 -0.326 0.000 0.799 185 N CB 1.810 40.211 38.487 -0.143 0.000 1.596 185 N HN 0.529 nan 8.380 nan 0.000 0.473 186 Y N 0.086 120.337 120.300 -0.082 0.000 2.334 186 Y HA 0.566 5.113 4.550 -0.005 0.000 0.328 186 Y C 0.869 176.768 175.900 -0.001 0.000 1.130 186 Y CA -0.633 57.399 58.100 -0.114 0.000 1.163 186 Y CB 1.464 39.716 38.460 -0.347 0.000 1.207 186 Y HN 0.423 nan 8.280 nan 0.000 0.471 187 T N 0.824 115.517 114.554 0.231 0.000 2.896 187 T HA 0.703 5.050 4.350 -0.005 0.000 0.297 187 T C -1.741 173.090 174.700 0.218 0.000 1.108 187 T CA -0.850 61.355 62.100 0.175 0.000 1.004 187 T CB 1.730 70.731 68.868 0.223 0.000 1.159 187 T HN 0.497 nan 8.240 nan 0.000 0.499 188 L N 1.707 122.985 121.223 0.092 0.000 2.386 188 L HA 0.888 5.225 4.340 -0.005 0.000 0.271 188 L C -2.036 174.905 176.870 0.118 0.000 0.993 188 L CA -0.482 54.436 54.840 0.131 0.000 0.819 188 L CB 1.544 43.618 42.059 0.025 0.000 1.294 188 L HN 0.859 nan 8.230 nan 0.000 0.414 189 W N 2.685 124.046 121.300 0.103 0.000 2.844 189 W HA 0.793 5.449 4.660 -0.007 0.000 0.340 189 W C -0.341 176.397 176.519 0.365 0.000 1.093 189 W CA -0.373 57.090 57.345 0.196 0.000 1.212 189 W CB 2.221 31.742 29.460 0.102 0.000 1.422 189 W HN 0.674 nan 8.180 nan 0.000 0.515 190 T N -1.328 113.591 114.554 0.608 0.000 2.901 190 T HA 0.644 4.991 4.350 -0.005 0.000 0.293 190 T C -0.341 174.503 174.700 0.241 0.000 1.084 190 T CA -1.301 61.038 62.100 0.398 0.000 1.008 190 T CB 1.526 70.474 68.868 0.134 0.000 1.170 190 T HN 0.375 nan 8.240 nan 0.000 0.509 191 R N 1.121 121.458 120.500 -0.270 0.000 2.590 191 R HA 0.342 4.679 4.340 -0.005 0.000 0.274 191 R C 0.492 176.631 176.300 -0.268 0.000 1.061 191 R CA -0.394 55.330 56.100 -0.626 0.000 1.081 191 R CB 0.643 30.498 30.300 -0.743 0.000 0.984 191 R HN 0.550 nan 8.270 nan 0.000 0.448 192 K N 0.000 120.251 120.400 -0.248 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 192 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 192 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543