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 3g9b_1_A DATA FIRST_RESID 7 DATA SEQUENCE IDDILQLKDD TGVITVTADN YPLLSRGVPG YFNILYITMR XXXXXXMSCQ DATA SEQUENCE LCHDFEKTYH AVADVIRSQA PQSLNLFFTV DVNEVPQLVK DLKLQNVPHL DATA SEQUENCE VVYPPAESNK QSQFEWKTSP FYQYSLVPEN AENTLQFGDF LAKILNISIT DATA SEQUENCE VPQXF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.091 176.117 -0.044 0.000 1.063 7 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 7 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 8 D N 1.997 122.383 120.400 -0.022 0.000 2.263 8 D HA -0.180 4.455 4.640 -0.009 0.000 0.208 8 D C 1.432 177.724 176.300 -0.013 0.000 0.971 8 D CA 1.969 55.959 54.000 -0.017 0.000 0.867 8 D CB 0.247 41.046 40.800 -0.001 0.000 0.929 8 D HN 0.504 nan 8.370 nan 0.000 0.492 9 D N 0.244 120.638 120.400 -0.010 0.000 2.108 9 D HA -0.192 4.442 4.640 -0.009 0.000 0.190 9 D C 2.340 178.644 176.300 0.007 0.000 0.995 9 D CA 0.948 54.949 54.000 0.001 0.000 0.834 9 D CB -0.392 40.409 40.800 0.001 0.000 0.967 9 D HN 0.362 nan 8.370 nan 0.000 0.446 10 I N 0.551 121.122 120.570 0.002 0.000 2.151 10 I HA -0.280 3.885 4.170 -0.009 0.000 0.243 10 I C 2.403 178.520 176.117 -0.001 0.000 1.080 10 I CA 0.736 62.052 61.300 0.026 0.000 1.339 10 I CB -0.248 37.771 38.000 0.033 0.000 1.039 10 I HN -0.041 nan 8.210 nan 0.000 0.409 11 L N 0.163 121.355 121.223 -0.051 0.000 2.127 11 L HA -0.236 4.098 4.340 -0.009 0.000 0.211 11 L C 2.327 179.190 176.870 -0.012 0.000 1.089 11 L CA 1.771 56.578 54.840 -0.055 0.000 0.757 11 L CB -0.805 41.217 42.059 -0.063 0.000 0.899 11 L HN 0.298 nan 8.230 nan 0.000 0.434 12 Q N -1.025 118.775 119.800 0.001 0.000 2.444 12 Q HA 0.040 4.375 4.340 -0.009 0.000 0.206 12 Q C 1.898 177.913 176.000 0.024 0.000 0.948 12 Q CA 0.151 55.961 55.803 0.012 0.000 0.946 12 Q CB 0.084 28.829 28.738 0.012 0.000 1.027 12 Q HN 0.514 nan 8.270 nan 0.000 0.513 13 L N 0.401 121.644 121.223 0.033 0.000 2.492 13 L HA 0.001 4.336 4.340 -0.009 0.000 0.223 13 L C 0.312 177.215 176.870 0.054 0.000 1.132 13 L CA 0.316 55.190 54.840 0.057 0.000 0.850 13 L CB -0.006 42.108 42.059 0.093 0.000 0.966 13 L HN 0.029 nan 8.230 nan 0.000 0.454 14 K N 2.109 122.526 120.400 0.029 0.000 2.430 14 K HA -0.024 4.291 4.320 -0.009 0.000 0.280 14 K C 0.004 176.624 176.600 0.034 0.000 1.063 14 K CA -0.253 56.048 56.287 0.024 0.000 1.071 14 K CB 0.141 32.645 32.500 0.006 0.000 0.899 14 K HN 0.135 nan 8.250 nan 0.000 0.473 15 D N 1.980 122.411 120.400 0.051 0.000 2.314 15 D HA -0.057 4.578 4.640 -0.009 0.000 0.252 15 D C 0.260 176.571 176.300 0.020 0.000 1.295 15 D CA -0.236 53.791 54.000 0.044 0.000 0.995 15 D CB 0.354 41.194 40.800 0.065 0.000 1.125 15 D HN 0.358 nan 8.370 nan 0.000 0.537 16 D N -1.811 118.593 120.400 0.007 0.000 2.228 16 D HA -0.128 4.506 4.640 -0.009 0.000 0.203 16 D C 1.511 177.794 176.300 -0.028 0.000 0.988 16 D CA 2.221 56.213 54.000 -0.013 0.000 0.864 16 D CB -0.444 40.343 40.800 -0.022 0.000 0.928 16 D HN 0.634 nan 8.370 nan 0.000 0.469 17 T N -3.797 110.743 114.554 -0.023 0.000 3.122 17 T HA 0.381 4.726 4.350 -0.009 0.000 0.250 17 T C 1.620 176.303 174.700 -0.028 0.000 1.067 17 T CA 0.184 62.266 62.100 -0.031 0.000 0.966 17 T CB 0.289 69.132 68.868 -0.041 0.000 1.002 17 T HN 0.233 nan 8.240 nan 0.000 0.542 18 G N 0.595 109.383 108.800 -0.020 0.000 2.143 18 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.248 18 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.248 18 G C -0.052 174.834 174.900 -0.023 0.000 0.991 18 G CA 0.057 45.133 45.100 -0.040 0.000 0.689 18 G HN 0.731 nan 8.290 nan 0.000 0.522 19 V N 1.097 121.040 119.914 0.047 0.000 2.513 19 V HA 0.620 4.735 4.120 -0.009 0.000 0.299 19 V C 0.632 176.807 176.094 0.134 0.000 1.035 19 V CA -0.866 61.502 62.300 0.114 0.000 0.889 19 V CB 1.954 33.907 31.823 0.216 0.000 0.988 19 V HN 0.277 nan 8.190 nan 0.000 0.440 20 I N 3.099 123.734 120.570 0.107 0.000 2.321 20 I HA 0.254 4.419 4.170 -0.009 0.000 0.291 20 I C 0.402 176.719 176.117 0.334 0.000 0.998 20 I CA -0.112 61.284 61.300 0.161 0.000 1.227 20 I CB 1.561 39.590 38.000 0.049 0.000 1.368 20 I HN 0.550 nan 8.210 nan 0.000 0.466 21 T N 6.139 120.863 114.554 0.282 0.000 2.752 21 T HA 0.184 4.528 4.350 -0.009 0.000 0.295 21 T C 0.234 175.125 174.700 0.319 0.000 0.923 21 T CA -0.373 61.898 62.100 0.286 0.000 1.112 21 T CB 0.619 69.609 68.868 0.204 0.000 0.884 21 T HN 0.191 nan 8.240 nan 0.000 0.525 22 V N 5.511 125.645 119.914 0.367 0.000 2.555 22 V HA 0.380 4.494 4.120 -0.009 0.000 0.286 22 V C 1.020 177.246 176.094 0.220 0.000 1.044 22 V CA -0.444 62.063 62.300 0.346 0.000 1.026 22 V CB 0.668 32.748 31.823 0.429 0.000 0.981 22 V HN 1.094 nan 8.190 nan 0.000 0.480 23 T N 1.689 116.355 114.554 0.187 0.000 2.910 23 T HA 0.667 5.011 4.350 -0.009 0.000 0.287 23 T C 1.038 175.811 174.700 0.123 0.000 1.050 23 T CA -0.122 62.054 62.100 0.126 0.000 1.011 23 T CB 1.963 70.894 68.868 0.106 0.000 1.195 23 T HN 0.647 nan 8.240 nan 0.000 0.540 24 A N 0.172 123.039 122.820 0.079 0.000 2.125 24 A HA 0.008 4.323 4.320 -0.009 0.000 0.219 24 A C 1.704 179.350 177.584 0.103 0.000 1.156 24 A CA 1.467 53.550 52.037 0.077 0.000 0.671 24 A CB -0.956 18.067 19.000 0.038 0.000 0.794 24 A HN 0.842 nan 8.150 nan 0.000 0.459 25 D N 0.318 120.769 120.400 0.085 0.000 2.154 25 D HA -0.108 4.527 4.640 -0.009 0.000 0.211 25 D C 1.693 178.026 176.300 0.056 0.000 0.977 25 D CA 1.574 55.611 54.000 0.061 0.000 0.869 25 D CB -0.489 40.340 40.800 0.049 0.000 1.022 25 D HN 0.628 nan 8.370 nan 0.000 0.461 26 N N 0.257 119.000 118.700 0.072 0.000 2.521 26 N HA -0.164 4.571 4.740 -0.009 0.000 0.188 26 N C 1.602 177.118 175.510 0.009 0.000 1.146 26 N CA 0.311 53.387 53.050 0.044 0.000 0.893 26 N CB -0.725 37.811 38.487 0.082 0.000 0.975 26 N HN 0.232 nan 8.380 nan 0.000 0.451 27 Y N 2.152 122.411 120.300 -0.069 0.000 2.097 27 Y HA 0.020 4.568 4.550 -0.003 0.000 0.282 27 Y C -0.830 174.909 175.900 -0.268 0.000 1.152 27 Y CA 1.354 59.363 58.100 -0.153 0.000 1.136 27 Y CB -1.369 37.049 38.460 -0.070 0.000 0.975 27 Y HN 0.056 nan 8.280 nan 0.000 0.498 28 P HA -0.214 nan 4.420 nan 0.000 0.216 28 P C 1.799 178.800 177.300 -0.499 0.000 1.150 28 P CA 1.824 64.593 63.100 -0.553 0.000 0.843 28 P CB -0.182 31.375 31.700 -0.239 0.000 0.787 29 L N -1.113 119.903 121.223 -0.345 0.000 2.023 29 L HA -0.060 4.275 4.340 -0.009 0.000 0.205 29 L C 2.199 178.850 176.870 -0.365 0.000 1.073 29 L CA 1.716 56.393 54.840 -0.271 0.000 0.745 29 L CB -1.386 40.588 42.059 -0.142 0.000 0.900 29 L HN -0.157 nan 8.230 nan 0.000 0.435 30 L N -0.213 120.761 121.223 -0.416 0.000 2.083 30 L HA -0.173 4.162 4.340 -0.009 0.000 0.209 30 L C 2.638 178.770 176.870 -1.231 0.000 1.083 30 L CA 1.401 55.918 54.840 -0.539 0.000 0.752 30 L CB -0.951 40.895 42.059 -0.354 0.000 0.899 30 L HN 0.546 nan 8.230 nan 0.000 0.433 31 S N -0.237 114.492 115.700 -1.618 0.000 2.474 31 S HA -0.154 4.311 4.470 -0.009 0.000 0.235 31 S C 1.906 175.781 174.600 -1.208 0.000 0.997 31 S CA 0.612 57.507 58.200 -2.176 0.000 0.949 31 S CB -0.316 61.886 63.200 -1.662 0.000 0.766 31 S HN 0.418 nan 8.310 nan 0.000 0.517 32 R N 1.225 121.334 120.500 -0.652 0.000 2.313 32 R HA 0.302 4.637 4.340 -0.009 0.000 0.199 32 R C 1.484 177.857 176.300 0.122 0.000 0.958 32 R CA 0.328 56.318 56.100 -0.184 0.000 1.047 32 R CB -0.489 29.705 30.300 -0.175 0.000 0.955 32 R HN 0.573 nan 8.270 nan 0.000 0.481 33 G N 0.492 109.288 108.800 -0.006 0.000 2.692 33 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.248 33 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.248 33 G C -0.586 174.313 174.900 -0.002 0.000 1.340 33 G CA -0.458 44.710 45.100 0.114 0.000 0.896 33 G HN 0.089 nan 8.290 nan 0.000 0.570 34 V N 1.460 121.373 119.914 -0.002 0.000 2.588 34 V HA 0.530 4.644 4.120 -0.009 0.000 0.304 34 V C -2.070 174.039 176.094 0.026 0.000 1.042 34 V CA -1.208 61.085 62.300 -0.012 0.000 0.877 34 V CB 2.292 34.047 31.823 -0.113 0.000 0.996 34 V HN 0.689 nan 8.190 nan 0.000 0.425 35 P HA 0.185 nan 4.420 nan 0.000 0.261 35 P C 1.005 178.369 177.300 0.107 0.000 1.183 35 P CA 1.587 64.689 63.100 0.004 0.000 0.761 35 P CB 0.477 32.185 31.700 0.013 0.000 0.785 36 G N 1.748 110.535 108.800 -0.022 0.000 2.205 36 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.261 36 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.261 36 G C -0.301 174.520 174.900 -0.131 0.000 0.980 36 G CA -0.338 44.715 45.100 -0.079 0.000 0.632 36 G HN 0.447 nan 8.290 nan 0.000 0.533 37 Y N 0.033 120.288 120.300 -0.074 0.000 2.330 37 Y HA 0.656 5.200 4.550 -0.009 0.000 0.336 37 Y C 0.779 176.692 175.900 0.021 0.000 1.036 37 Y CA -1.154 56.974 58.100 0.047 0.000 1.125 37 Y CB 0.637 39.164 38.460 0.111 0.000 1.194 37 Y HN 0.075 nan 8.280 nan 0.000 0.469 38 F N 2.297 122.357 119.950 0.183 0.000 2.506 38 F HA 0.105 4.628 4.527 -0.007 0.000 0.351 38 F C 0.502 176.502 175.800 0.333 0.000 1.136 38 F CA 0.255 58.380 58.000 0.208 0.000 1.298 38 F CB 0.386 39.446 39.000 0.100 0.000 1.145 38 F HN 0.423 nan 8.300 nan 0.000 0.593 39 N N 3.403 122.456 118.700 0.588 0.000 2.511 39 N HA 0.398 5.132 4.740 -0.009 0.000 0.249 39 N C -1.370 174.429 175.510 0.483 0.000 0.971 39 N CA -0.637 52.828 53.050 0.692 0.000 0.938 39 N CB 1.084 40.026 38.487 0.758 0.000 1.131 39 N HN 0.277 nan 8.380 nan 0.000 0.505 40 I N 2.958 123.715 120.570 0.312 0.000 2.312 40 I HA 0.201 4.366 4.170 -0.009 0.000 0.291 40 I C -0.552 175.775 176.117 0.351 0.000 1.031 40 I CA -0.410 60.985 61.300 0.159 0.000 1.293 40 I CB 0.864 38.655 38.000 -0.349 0.000 1.403 40 I HN 0.360 nan 8.210 nan 0.000 0.484 41 L N 8.458 129.812 121.223 0.219 0.000 2.319 41 L HA 0.449 4.783 4.340 -0.009 0.000 0.281 41 L C -1.412 175.526 176.870 0.112 0.000 1.005 41 L CA -0.588 54.322 54.840 0.117 0.000 0.828 41 L CB 0.914 42.789 42.059 -0.307 0.000 1.227 41 L HN 0.423 nan 8.230 nan 0.000 0.415 42 Y N 6.354 126.600 120.300 -0.090 0.000 2.404 42 Y HA 0.527 5.071 4.550 -0.009 0.000 0.344 42 Y C -0.470 175.363 175.900 -0.111 0.000 0.970 42 Y CA -1.293 56.641 58.100 -0.278 0.000 1.180 42 Y CB 0.596 38.581 38.460 -0.792 0.000 1.138 42 Y HN 0.523 nan 8.280 nan 0.000 0.510 43 I N 7.095 127.479 120.570 -0.311 0.000 2.291 43 I HA 0.235 4.400 4.170 -0.009 0.000 0.290 43 I C 0.387 176.195 176.117 -0.516 0.000 1.050 43 I CA -0.035 61.086 61.300 -0.300 0.000 1.245 43 I CB 0.836 38.775 38.000 -0.103 0.000 1.405 43 I HN 0.601 nan 8.210 nan 0.000 0.478 44 T N 6.416 120.658 114.554 -0.520 0.000 2.693 44 T HA 0.730 5.075 4.350 -0.009 0.000 0.278 44 T C -1.126 173.448 174.700 -0.210 0.000 0.994 44 T CA -0.751 61.049 62.100 -0.500 0.000 1.033 44 T CB 1.860 70.282 68.868 -0.744 0.000 1.342 44 T HN 0.573 nan 8.240 nan 0.000 0.538 45 M N 2.414 121.939 119.600 -0.125 0.000 2.310 45 M HA 0.443 4.918 4.480 -0.009 0.000 0.242 45 M C -1.533 174.766 176.300 -0.002 0.000 1.000 45 M CA -0.543 54.727 55.300 -0.050 0.000 0.970 45 M CB 1.401 33.972 32.600 -0.048 0.000 2.191 45 M HN 0.708 nan 8.290 nan 0.000 0.470 54 S N 1.131 116.821 115.700 -0.015 0.000 2.428 54 S HA -0.047 4.418 4.470 -0.009 0.000 0.230 54 S C 1.415 176.012 174.600 -0.005 0.000 1.014 54 S CA 1.155 59.340 58.200 -0.025 0.000 0.957 54 S CB -0.683 62.490 63.200 -0.045 0.000 0.784 54 S HN 0.869 nan 8.310 nan 0.000 0.499 55 C N 1.303 120.607 119.300 0.006 0.000 2.446 55 C HA 0.017 4.471 4.460 -0.009 0.000 0.277 55 C C 2.928 177.958 174.990 0.067 0.000 1.275 55 C CA 0.968 60.002 59.018 0.026 0.000 1.727 55 C CB -1.387 26.360 27.740 0.012 0.000 2.010 55 C HN 0.628 nan 8.230 nan 0.000 0.486 56 Q N 0.900 120.733 119.800 0.055 0.000 2.084 56 Q HA -0.139 4.196 4.340 -0.009 0.000 0.202 56 Q C 2.043 178.126 176.000 0.137 0.000 0.978 56 Q CA 1.406 57.263 55.803 0.090 0.000 0.844 56 Q CB -0.602 28.167 28.738 0.052 0.000 0.898 56 Q HN 0.546 nan 8.270 nan 0.000 0.426 57 L N -0.204 121.070 121.223 0.086 0.000 2.012 57 L HA -0.199 4.136 4.340 -0.009 0.000 0.210 57 L C 2.163 179.128 176.870 0.157 0.000 1.073 57 L CA 1.874 56.766 54.840 0.086 0.000 0.748 57 L CB -1.189 40.878 42.059 0.013 0.000 0.891 57 L HN 0.417 nan 8.230 nan 0.000 0.431 58 C N -0.608 118.778 119.300 0.144 0.000 2.393 58 C HA -0.256 4.199 4.460 -0.009 0.000 0.276 58 C C 2.770 177.945 174.990 0.308 0.000 1.215 58 C CA 1.361 60.508 59.018 0.214 0.000 1.743 58 C CB -1.471 26.320 27.740 0.084 0.000 2.044 58 C HN 0.830 nan 8.230 nan 0.000 0.464 59 H N 0.823 119.984 119.070 0.152 0.000 2.353 59 H HA -0.107 4.444 4.556 -0.009 0.000 0.300 59 H C 1.784 177.193 175.328 0.135 0.000 1.090 59 H CA 2.088 58.220 56.048 0.139 0.000 1.327 59 H CB -0.353 29.461 29.762 0.086 0.000 1.383 59 H HN 0.429 nan 8.280 nan 0.000 0.508 60 D N -0.065 120.400 120.400 0.108 0.000 2.097 60 D HA -0.177 4.457 4.640 -0.009 0.000 0.195 60 D C 1.805 178.105 176.300 0.001 0.000 0.989 60 D CA 1.082 55.104 54.000 0.036 0.000 0.827 60 D CB -0.516 40.364 40.800 0.133 0.000 0.966 60 D HN 0.413 nan 8.370 nan 0.000 0.456 61 F N 1.938 121.842 119.950 -0.076 0.000 2.502 61 F HA -0.044 4.477 4.527 -0.010 0.000 0.298 61 F C 2.086 177.703 175.800 -0.305 0.000 1.111 61 F CA 0.658 58.535 58.000 -0.205 0.000 1.445 61 F CB 0.200 39.041 39.000 -0.266 0.000 1.081 61 F HN -0.223 nan 8.300 nan 0.000 0.558 62 E N 0.873 120.977 120.200 -0.161 0.000 2.070 62 E HA -0.255 4.090 4.350 -0.009 0.000 0.197 62 E C 2.132 178.687 176.600 -0.075 0.000 1.004 62 E CA 1.589 57.946 56.400 -0.072 0.000 0.805 62 E CB -0.191 29.584 29.700 0.124 0.000 0.744 62 E HN 0.486 nan 8.360 nan 0.000 0.451 63 K N -0.250 120.061 120.400 -0.148 0.000 2.025 63 K HA -0.074 4.241 4.320 -0.009 0.000 0.207 63 K C 2.295 178.793 176.600 -0.170 0.000 1.049 63 K CA 1.614 57.837 56.287 -0.106 0.000 0.933 63 K CB -0.250 32.176 32.500 -0.124 0.000 0.714 63 K HN 0.056 nan 8.250 nan 0.000 0.438 64 T N 0.740 115.105 114.554 -0.315 0.000 2.684 64 T HA -0.216 4.128 4.350 -0.009 0.000 0.267 64 T C 1.582 176.005 174.700 -0.463 0.000 1.036 64 T CA 1.436 63.312 62.100 -0.373 0.000 1.148 64 T CB -0.465 68.109 68.868 -0.491 0.000 0.863 64 T HN 0.231 nan 8.240 nan 0.000 0.436 65 Y N 1.930 121.595 120.300 -1.058 0.000 2.097 65 Y HA -0.253 4.291 4.550 -0.010 0.000 0.282 65 Y C 2.597 178.266 175.900 -0.384 0.000 1.152 65 Y CA 1.439 59.034 58.100 -0.841 0.000 1.136 65 Y CB -0.727 37.085 38.460 -1.081 0.000 0.975 65 Y HN 0.386 nan 8.280 nan 0.000 0.498 66 H N -0.701 118.184 119.070 -0.309 0.000 2.389 66 H HA -0.063 4.487 4.556 -0.009 0.000 0.299 66 H C 2.335 177.482 175.328 -0.302 0.000 1.081 66 H CA 1.196 57.040 56.048 -0.341 0.000 1.345 66 H CB -0.670 28.976 29.762 -0.193 0.000 1.393 66 H HN 0.478 nan 8.280 nan 0.000 0.520 67 A N 0.791 123.549 122.820 -0.103 0.000 1.865 67 A HA -0.149 4.166 4.320 -0.009 0.000 0.217 67 A C 2.841 180.347 177.584 -0.129 0.000 1.191 67 A CA 2.007 53.986 52.037 -0.097 0.000 0.623 67 A CB -0.938 18.021 19.000 -0.067 0.000 0.826 67 A HN 0.216 nan 8.150 nan 0.000 0.444 68 V N -0.251 119.594 119.914 -0.114 0.000 2.427 68 V HA -0.189 3.926 4.120 -0.009 0.000 0.248 68 V C 3.036 178.965 176.094 -0.276 0.000 1.051 68 V CA 1.721 63.956 62.300 -0.107 0.000 1.048 68 V CB -1.311 30.539 31.823 0.046 0.000 0.666 68 V HN 0.641 nan 8.190 nan 0.000 0.456 69 A N 0.449 122.928 122.820 -0.568 0.000 1.873 69 A HA -0.304 4.010 4.320 -0.009 0.000 0.218 69 A C 1.988 179.217 177.584 -0.591 0.000 1.193 69 A CA 2.328 53.676 52.037 -1.149 0.000 0.629 69 A CB -0.801 17.275 19.000 -1.540 0.000 0.826 69 A HN 0.538 nan 8.150 nan 0.000 0.447 70 D N -0.344 119.833 120.400 -0.372 0.000 2.104 70 D HA -0.122 4.512 4.640 -0.009 0.000 0.194 70 D C 2.035 178.234 176.300 -0.169 0.000 0.994 70 D CA 1.491 55.359 54.000 -0.221 0.000 0.830 70 D CB -0.723 39.987 40.800 -0.149 0.000 0.959 70 D HN 0.202 nan 8.370 nan 0.000 0.452 71 V N 1.043 120.864 119.914 -0.155 0.000 2.332 71 V HA -0.231 3.884 4.120 -0.009 0.000 0.248 71 V C 2.486 178.516 176.094 -0.106 0.000 1.055 71 V CA 1.245 63.479 62.300 -0.110 0.000 1.038 71 V CB -0.340 31.428 31.823 -0.092 0.000 0.651 71 V HN 0.203 nan 8.190 nan 0.000 0.450 72 I N -0.588 119.904 120.570 -0.131 0.000 2.286 72 I HA -0.204 3.961 4.170 -0.009 0.000 0.245 72 I C 2.711 178.788 176.117 -0.068 0.000 1.104 72 I CA 1.517 62.766 61.300 -0.085 0.000 1.397 72 I CB -0.410 37.575 38.000 -0.026 0.000 1.072 72 I HN 0.208 nan 8.210 nan 0.000 0.417 73 R N 0.442 120.879 120.500 -0.104 0.000 2.105 73 R HA -0.204 4.131 4.340 -0.009 0.000 0.239 73 R C 2.462 178.729 176.300 -0.055 0.000 1.135 73 R CA 1.977 58.035 56.100 -0.070 0.000 0.967 73 R CB -0.200 30.037 30.300 -0.104 0.000 0.861 73 R HN 0.230 nan 8.270 nan 0.000 0.442 74 S N -0.264 115.395 115.700 -0.068 0.000 2.357 74 S HA -0.096 4.368 4.470 -0.009 0.000 0.221 74 S C 1.639 176.213 174.600 -0.043 0.000 1.031 74 S CA 1.074 59.242 58.200 -0.053 0.000 0.982 74 S CB 0.089 63.254 63.200 -0.058 0.000 0.853 74 S HN 0.512 nan 8.310 nan 0.000 0.458 75 Q N -0.352 119.419 119.800 -0.049 0.000 2.352 75 Q HA 0.429 4.764 4.340 -0.009 0.000 0.212 75 Q C 0.322 176.297 176.000 -0.042 0.000 0.888 75 Q CA 0.428 56.205 55.803 -0.043 0.000 0.934 75 Q CB 0.635 29.344 28.738 -0.047 0.000 1.093 75 Q HN 0.502 nan 8.270 nan 0.000 0.523 76 A N 1.524 124.319 122.820 -0.042 0.000 3.253 76 A HA 0.272 4.587 4.320 -0.009 0.000 0.290 76 A C -2.029 175.541 177.584 -0.024 0.000 0.950 76 A CA -0.987 51.027 52.037 -0.039 0.000 0.986 76 A CB 0.340 19.307 19.000 -0.054 0.000 1.104 76 A HN -0.040 nan 8.150 nan 0.000 0.481 77 P HA -0.194 nan 4.420 nan 0.000 0.220 77 P C 0.849 178.152 177.300 0.005 0.000 1.148 77 P CA 1.171 64.269 63.100 -0.004 0.000 0.803 77 P CB 0.343 32.040 31.700 -0.006 0.000 0.782 78 Q N -0.156 119.639 119.800 -0.008 0.000 2.331 78 Q HA 0.028 4.363 4.340 -0.009 0.000 0.203 78 Q C 1.130 177.113 176.000 -0.028 0.000 0.944 78 Q CA 0.297 56.093 55.803 -0.012 0.000 0.892 78 Q CB -0.550 28.176 28.738 -0.019 0.000 0.983 78 Q HN 0.180 nan 8.270 nan 0.000 0.482 79 S N 1.060 116.744 115.700 -0.027 0.000 2.575 79 S HA -0.003 4.462 4.470 -0.009 0.000 0.295 79 S C 0.350 174.924 174.600 -0.045 0.000 1.267 79 S CA -0.177 57.999 58.200 -0.041 0.000 1.074 79 S CB 0.041 63.212 63.200 -0.048 0.000 0.829 79 S HN 0.236 nan 8.310 nan 0.000 0.497 80 L N 5.865 127.017 121.223 -0.118 0.000 2.399 80 L HA 0.286 4.621 4.340 -0.009 0.000 0.257 80 L C 0.141 177.005 176.870 -0.009 0.000 1.236 80 L CA -0.566 54.026 54.840 -0.413 0.000 1.144 80 L CB -1.082 40.578 42.059 -0.665 0.000 1.379 80 L HN 0.701 nan 8.230 nan 0.000 0.414 81 N N 2.453 121.281 118.700 0.214 0.000 2.262 81 N HA 0.757 5.492 4.740 -0.009 0.000 0.295 81 N C -1.248 174.506 175.510 0.406 0.000 1.161 81 N CA -0.800 52.448 53.050 0.331 0.000 0.767 81 N CB 1.831 40.398 38.487 0.134 0.000 1.499 81 N HN 0.163 nan 8.380 nan 0.000 0.476 82 L N 0.999 122.410 121.223 0.314 0.000 2.381 82 L HA 0.534 4.868 4.340 -0.009 0.000 0.274 82 L C -1.215 175.611 176.870 -0.073 0.000 0.988 82 L CA -0.784 54.114 54.840 0.096 0.000 0.824 82 L CB 1.327 43.391 42.059 0.008 0.000 1.263 82 L HN 0.524 nan 8.230 nan 0.000 0.410 83 F N 2.799 122.635 119.950 -0.190 0.000 2.410 83 F HA 0.512 5.033 4.527 -0.009 0.000 0.349 83 F C -0.143 175.570 175.800 -0.145 0.000 1.117 83 F CA -0.130 57.853 58.000 -0.029 0.000 1.104 83 F CB 0.872 39.800 39.000 -0.121 0.000 1.122 83 F HN 0.122 nan 8.300 nan 0.000 0.483 84 F N 0.791 121.025 119.950 0.474 0.000 2.538 84 F HA 0.588 5.108 4.527 -0.011 0.000 0.325 84 F C 0.277 176.328 175.800 0.419 0.000 1.066 84 F CA -0.880 57.363 58.000 0.406 0.000 0.946 84 F CB 2.210 41.414 39.000 0.340 0.000 1.199 84 F HN 0.204 nan 8.300 nan 0.000 0.473 85 T N 1.799 116.676 114.554 0.538 0.000 2.861 85 T HA 0.669 5.013 4.350 -0.009 0.000 0.287 85 T C -1.867 172.997 174.700 0.272 0.000 1.003 85 T CA -0.619 61.708 62.100 0.377 0.000 0.977 85 T CB 1.383 70.491 68.868 0.400 0.000 0.996 85 T HN 0.558 nan 8.240 nan 0.000 0.448 86 V N 4.829 124.819 119.914 0.125 0.000 2.623 86 V HA 0.500 4.615 4.120 -0.009 0.000 0.304 86 V C -1.125 174.960 176.094 -0.016 0.000 1.054 86 V CA -0.819 61.532 62.300 0.086 0.000 0.882 86 V CB 1.870 33.747 31.823 0.089 0.000 1.002 86 V HN 0.984 nan 8.190 nan 0.000 0.424 87 D N 4.615 125.020 120.400 0.008 0.000 2.295 87 D HA 0.170 4.805 4.640 -0.009 0.000 0.248 87 D C 1.237 177.515 176.300 -0.036 0.000 1.154 87 D CA 0.133 54.119 54.000 -0.024 0.000 0.857 87 D CB 2.152 42.958 40.800 0.010 0.000 1.117 87 D HN 0.568 nan 8.370 nan 0.000 0.468 88 V N 2.179 122.059 119.914 -0.058 0.000 2.688 88 V HA -0.209 3.906 4.120 -0.009 0.000 0.256 88 V C 1.347 177.414 176.094 -0.046 0.000 1.084 88 V CA 1.523 63.788 62.300 -0.059 0.000 1.103 88 V CB -0.839 30.951 31.823 -0.055 0.000 0.688 88 V HN 0.453 nan 8.190 nan 0.000 0.480 89 N N 0.437 119.119 118.700 -0.030 0.000 2.463 89 N HA -0.043 4.692 4.740 -0.009 0.000 0.181 89 N C 1.692 177.195 175.510 -0.012 0.000 1.078 89 N CA 0.770 53.809 53.050 -0.019 0.000 0.902 89 N CB 0.010 38.491 38.487 -0.010 0.000 0.970 89 N HN 0.704 nan 8.380 nan 0.000 0.451 90 E N 0.521 120.715 120.200 -0.010 0.000 2.201 90 E HA 0.018 4.363 4.350 -0.009 0.000 0.193 90 E C 0.049 176.642 176.600 -0.012 0.000 0.957 90 E CA 0.331 56.732 56.400 0.002 0.000 0.858 90 E CB 0.407 30.121 29.700 0.024 0.000 0.816 90 E HN -0.008 nan 8.360 nan 0.000 0.475 91 V N 2.167 122.054 119.914 -0.045 0.000 2.320 91 V HA 0.410 4.525 4.120 -0.009 0.000 0.268 91 V C -2.175 173.833 176.094 -0.144 0.000 1.021 91 V CA -1.886 60.358 62.300 -0.093 0.000 0.813 91 V CB 1.448 33.195 31.823 -0.127 0.000 1.054 91 V HN 0.059 nan 8.190 nan 0.000 0.444 92 P HA -0.167 nan 4.420 nan 0.000 0.220 92 P C 1.267 178.503 177.300 -0.107 0.000 1.148 92 P CA 1.147 64.198 63.100 -0.082 0.000 0.803 92 P CB 0.528 32.201 31.700 -0.044 0.000 0.782 93 Q N 0.513 120.238 119.800 -0.125 0.000 2.050 93 Q HA -0.148 4.187 4.340 -0.009 0.000 0.202 93 Q C 2.292 178.160 176.000 -0.221 0.000 0.980 93 Q CA 1.299 57.041 55.803 -0.101 0.000 0.840 93 Q CB -1.419 27.327 28.738 0.013 0.000 0.898 93 Q HN 0.187 nan 8.270 nan 0.000 0.424 94 L N -0.654 120.211 121.223 -0.597 0.000 2.081 94 L HA -0.197 4.138 4.340 -0.009 0.000 0.212 94 L C 1.953 178.693 176.870 -0.217 0.000 1.080 94 L CA 1.348 55.818 54.840 -0.617 0.000 0.754 94 L CB -0.283 41.338 42.059 -0.731 0.000 0.893 94 L HN 0.163 nan 8.230 nan 0.000 0.433 95 V N 0.087 119.898 119.914 -0.171 0.000 2.295 95 V HA -0.296 3.818 4.120 -0.009 0.000 0.246 95 V C 2.544 178.602 176.094 -0.061 0.000 1.049 95 V CA 2.272 64.515 62.300 -0.095 0.000 1.024 95 V CB -0.661 31.117 31.823 -0.074 0.000 0.648 95 V HN 0.480 nan 8.190 nan 0.000 0.447 96 K N -0.160 120.209 120.400 -0.052 0.000 2.001 96 K HA -0.174 4.141 4.320 -0.009 0.000 0.208 96 K C 1.960 178.558 176.600 -0.004 0.000 1.048 96 K CA 1.697 57.971 56.287 -0.022 0.000 0.932 96 K CB -0.436 32.057 32.500 -0.012 0.000 0.715 96 K HN 0.399 nan 8.250 nan 0.000 0.437 97 D N 0.981 121.387 120.400 0.011 0.000 2.104 97 D HA -0.138 4.496 4.640 -0.009 0.000 0.194 97 D C 1.460 177.788 176.300 0.047 0.000 0.994 97 D CA 1.174 55.207 54.000 0.055 0.000 0.830 97 D CB -0.063 40.825 40.800 0.147 0.000 0.959 97 D HN 0.010 nan 8.370 nan 0.000 0.452 98 L N 0.503 121.737 121.223 0.017 0.000 2.611 98 L HA 0.097 4.432 4.340 -0.009 0.000 0.229 98 L C 0.456 177.307 176.870 -0.033 0.000 1.137 98 L CA 0.142 54.977 54.840 -0.007 0.000 0.901 98 L CB -0.335 41.688 42.059 -0.061 0.000 1.098 98 L HN -0.118 nan 8.230 nan 0.000 0.456 99 K N -0.103 120.286 120.400 -0.018 0.000 3.035 99 K HA -0.204 4.111 4.320 -0.009 0.000 0.262 99 K C -0.064 176.514 176.600 -0.037 0.000 1.024 99 K CA 0.512 56.789 56.287 -0.017 0.000 0.748 99 K CB -2.253 30.247 32.500 -0.000 0.000 1.247 99 K HN 0.322 nan 8.250 nan 0.000 0.482 100 L N 0.912 122.103 121.223 -0.054 0.000 2.455 100 L HA -0.039 4.296 4.340 -0.009 0.000 0.272 100 L C 1.843 178.710 176.870 -0.006 0.000 1.174 100 L CA 0.486 55.294 54.840 -0.054 0.000 0.869 100 L CB 0.285 42.313 42.059 -0.052 0.000 1.130 100 L HN 0.227 nan 8.230 nan 0.000 0.474 101 Q N 2.028 121.845 119.800 0.029 0.000 2.316 101 Q HA 0.122 4.457 4.340 -0.009 0.000 0.235 101 Q C -0.472 175.558 176.000 0.050 0.000 0.863 101 Q CA 0.036 55.859 55.803 0.033 0.000 0.939 101 Q CB 0.741 29.497 28.738 0.030 0.000 1.108 101 Q HN 0.873 nan 8.270 nan 0.000 0.522 102 N N -1.185 117.582 118.700 0.112 0.000 3.179 102 N HA 0.477 5.212 4.740 -0.009 0.000 0.250 102 N C -1.175 174.371 175.510 0.060 0.000 1.507 102 N CA -0.773 52.316 53.050 0.064 0.000 0.883 102 N CB 1.319 39.815 38.487 0.014 0.000 1.435 102 N HN -0.120 nan 8.380 nan 0.000 0.532 103 V N -4.844 115.006 119.914 -0.107 0.000 3.159 103 V HA 0.848 4.963 4.120 -0.009 0.000 0.308 103 V C -2.846 173.090 176.094 -0.264 0.000 1.190 103 V CA -1.617 60.551 62.300 -0.220 0.000 1.037 103 V CB 2.035 33.783 31.823 -0.125 0.000 1.060 103 V HN 0.883 nan 8.190 nan 0.000 0.437 104 P HA 0.551 nan 4.420 nan 0.000 0.283 104 P C -1.406 175.570 177.300 -0.539 0.000 1.278 104 P CA -0.129 62.775 63.100 -0.326 0.000 0.834 104 P CB 1.157 32.777 31.700 -0.134 0.000 1.150 105 H N -0.065 118.911 119.070 -0.156 0.000 2.768 105 H HA 0.363 4.913 4.556 -0.008 0.000 0.371 105 H C -1.005 174.299 175.328 -0.039 0.000 1.151 105 H CA -0.673 55.307 56.048 -0.114 0.000 1.165 105 H CB 2.237 31.921 29.762 -0.130 0.000 1.722 105 H HN 0.266 nan 8.280 nan 0.000 0.543 106 L N 4.310 125.584 121.223 0.085 0.000 2.342 106 L HA 0.333 4.667 4.340 -0.009 0.000 0.276 106 L C -0.640 176.330 176.870 0.166 0.000 0.997 106 L CA -0.768 54.152 54.840 0.134 0.000 0.838 106 L CB 0.703 42.771 42.059 0.015 0.000 1.224 106 L HN 0.452 nan 8.230 nan 0.000 0.416 107 V N 3.441 123.399 119.914 0.073 0.000 2.815 107 V HA 0.803 4.918 4.120 -0.009 0.000 0.314 107 V C -0.563 175.563 176.094 0.053 0.000 1.064 107 V CA -0.695 61.603 62.300 -0.004 0.000 0.952 107 V CB 2.101 33.578 31.823 -0.577 0.000 1.020 107 V HN 0.383 nan 8.190 nan 0.000 0.439 108 V N 3.705 123.728 119.914 0.181 0.000 2.443 108 V HA 0.443 4.558 4.120 -0.009 0.000 0.293 108 V C -1.184 175.040 176.094 0.217 0.000 1.021 108 V CA -0.408 62.046 62.300 0.258 0.000 0.848 108 V CB 1.320 33.383 31.823 0.400 0.000 0.998 108 V HN 0.853 nan 8.190 nan 0.000 0.424 109 Y N 6.882 127.396 120.300 0.358 0.000 2.350 109 Y HA 0.405 4.952 4.550 -0.005 0.000 0.340 109 Y C -1.801 174.321 175.900 0.370 0.000 1.006 109 Y CA -2.526 55.809 58.100 0.392 0.000 1.166 109 Y CB 1.064 39.814 38.460 0.484 0.000 1.168 109 Y HN 0.425 nan 8.280 nan 0.000 0.502 110 P HA 0.041 nan 4.420 nan 0.000 0.272 110 P C -2.583 174.597 177.300 -0.200 0.000 1.230 110 P CA -1.452 61.618 63.100 -0.049 0.000 0.788 110 P CB 0.256 31.998 31.700 0.069 0.000 0.949 111 P HA 0.009 nan 4.420 nan 0.000 0.268 111 P C -0.132 176.993 177.300 -0.290 0.000 1.208 111 P CA 0.208 63.047 63.100 -0.434 0.000 0.777 111 P CB 0.234 31.679 31.700 -0.426 0.000 0.875 112 A N 2.556 125.144 122.820 -0.386 0.000 2.425 112 A HA 0.089 4.404 4.320 -0.009 0.000 0.242 112 A C 0.313 177.851 177.584 -0.076 0.000 1.077 112 A CA -0.133 51.843 52.037 -0.102 0.000 0.781 112 A CB -0.522 18.439 19.000 -0.065 0.000 1.020 112 A HN 0.525 nan 8.150 nan 0.000 0.494 113 E N 0.933 121.130 120.200 -0.006 0.000 2.413 113 E HA 0.161 4.506 4.350 -0.009 0.000 0.263 113 E C 1.165 177.756 176.600 -0.016 0.000 1.015 113 E CA 0.651 57.044 56.400 -0.013 0.000 0.916 113 E CB 0.605 30.311 29.700 0.009 0.000 0.947 113 E HN 0.606 nan 8.360 nan 0.000 0.440 114 S N 2.905 118.591 115.700 -0.023 0.000 2.380 114 S HA -0.245 4.220 4.470 -0.009 0.000 0.229 114 S C 1.483 176.079 174.600 -0.006 0.000 1.043 114 S CA 1.636 59.824 58.200 -0.019 0.000 1.038 114 S CB -0.346 62.845 63.200 -0.015 0.000 0.872 114 S HN 0.684 nan 8.310 nan 0.000 0.456 115 N N 1.179 119.880 118.700 0.001 0.000 2.459 115 N HA -0.087 4.648 4.740 -0.009 0.000 0.181 115 N C 0.545 176.063 175.510 0.013 0.000 1.046 115 N CA 0.684 53.737 53.050 0.006 0.000 0.904 115 N CB -0.118 38.373 38.487 0.006 0.000 0.964 115 N HN 0.393 nan 8.380 nan 0.000 0.444 116 K N -0.200 120.213 120.400 0.021 0.000 2.618 116 K HA 0.137 4.452 4.320 -0.009 0.000 0.207 116 K C 0.902 177.538 176.600 0.060 0.000 1.058 116 K CA -0.266 56.045 56.287 0.039 0.000 1.086 116 K CB 0.788 33.319 32.500 0.051 0.000 0.827 116 K HN -0.075 nan 8.250 nan 0.000 0.481 117 Q N 1.529 121.350 119.800 0.035 0.000 2.030 117 Q HA -0.180 4.155 4.340 -0.009 0.000 0.204 117 Q C 1.935 177.977 176.000 0.070 0.000 0.986 117 Q CA 2.627 58.450 55.803 0.034 0.000 0.843 117 Q CB -0.159 28.576 28.738 -0.005 0.000 0.904 117 Q HN 0.321 nan 8.270 nan 0.000 0.420 118 S N -0.010 115.714 115.700 0.039 0.000 2.400 118 S HA -0.267 4.197 4.470 -0.009 0.000 0.232 118 S C 1.713 176.333 174.600 0.034 0.000 1.025 118 S CA 1.392 59.608 58.200 0.026 0.000 0.993 118 S CB -0.600 62.604 63.200 0.007 0.000 0.808 118 S HN 0.709 nan 8.310 nan 0.000 0.478 119 Q N -0.345 119.486 119.800 0.051 0.000 2.403 119 Q HA 0.246 4.581 4.340 -0.009 0.000 0.203 119 Q C 0.217 176.247 176.000 0.050 0.000 0.932 119 Q CA -0.490 55.332 55.803 0.032 0.000 0.945 119 Q CB -0.388 28.366 28.738 0.027 0.000 1.045 119 Q HN 0.567 nan 8.270 nan 0.000 0.511 120 F N 3.360 123.282 119.950 -0.047 0.000 2.456 120 F HA 0.164 4.684 4.527 -0.013 0.000 0.358 120 F C -0.298 175.433 175.800 -0.115 0.000 1.095 120 F CA -0.080 57.889 58.000 -0.052 0.000 1.216 120 F CB 0.526 39.502 39.000 -0.040 0.000 1.125 120 F HN 0.229 nan 8.300 nan 0.000 0.549 121 E N 4.221 123.876 120.200 -0.909 0.000 2.375 121 E HA 0.086 4.430 4.350 -0.009 0.000 0.280 121 E C -0.636 175.449 176.600 -0.858 0.000 0.972 121 E CA -0.903 54.986 56.400 -0.852 0.000 0.782 121 E CB 0.179 29.617 29.700 -0.437 0.000 1.229 121 E HN 0.542 nan 8.360 nan 0.000 0.439 122 W N 2.221 122.958 121.300 -0.938 0.000 2.350 122 W HA -0.139 4.520 4.660 -0.001 0.000 0.289 122 W C 1.947 178.267 176.519 -0.332 0.000 1.215 122 W CA 1.877 58.615 57.345 -1.012 0.000 1.236 122 W CB -0.452 28.609 29.460 -0.665 0.000 1.130 122 W HN 0.735 nan 8.180 nan 0.000 0.541 123 K N -0.226 120.182 120.400 0.013 0.000 2.296 123 K HA -0.049 4.266 4.320 -0.009 0.000 0.200 123 K C 1.501 178.150 176.600 0.081 0.000 1.048 123 K CA 1.922 58.261 56.287 0.087 0.000 0.966 123 K CB -0.618 31.922 32.500 0.067 0.000 0.754 123 K HN 0.122 nan 8.250 nan 0.000 0.466 124 T N -2.673 111.884 114.554 0.004 0.000 2.959 124 T HA 0.079 4.424 4.350 -0.009 0.000 0.254 124 T C 0.812 175.544 174.700 0.053 0.000 1.003 124 T CA -0.180 61.934 62.100 0.023 0.000 0.950 124 T CB 0.264 69.114 68.868 -0.031 0.000 1.090 124 T HN 0.144 nan 8.240 nan 0.000 0.503 125 S N 3.934 119.647 115.700 0.021 0.000 2.549 125 S HA 0.369 4.834 4.470 -0.009 0.000 0.279 125 S C -2.421 172.390 174.600 0.352 0.000 1.321 125 S CA -1.281 56.987 58.200 0.112 0.000 1.054 125 S CB 0.237 63.359 63.200 -0.129 0.000 0.899 125 S HN 0.226 nan 8.310 nan 0.000 0.497 126 P HA 0.235 nan 4.420 nan 0.000 0.267 126 P C -0.823 176.538 177.300 0.100 0.000 1.200 126 P CA 0.002 63.115 63.100 0.023 0.000 0.772 126 P CB -0.041 31.621 31.700 -0.062 0.000 0.855 127 F N -0.378 119.468 119.950 -0.172 0.000 2.631 127 F HA 0.557 5.078 4.527 -0.010 0.000 0.308 127 F C -1.327 174.308 175.800 -0.275 0.000 1.097 127 F CA -1.684 56.119 58.000 -0.329 0.000 0.952 127 F CB 0.584 39.167 39.000 -0.696 0.000 1.307 127 F HN 0.098 nan 8.300 nan 0.000 0.450 128 Y N 1.370 121.802 120.300 0.220 0.000 2.299 128 Y HA 0.450 4.994 4.550 -0.009 0.000 0.326 128 Y C 0.125 176.318 175.900 0.487 0.000 1.164 128 Y CA -0.324 57.954 58.100 0.296 0.000 1.234 128 Y CB 1.158 39.816 38.460 0.329 0.000 1.219 128 Y HN 0.731 nan 8.280 nan 0.000 0.497 129 Q N 2.743 122.875 119.800 0.552 0.000 2.325 129 Q HA 0.273 4.608 4.340 -0.009 0.000 0.270 129 Q C -1.790 174.312 176.000 0.170 0.000 1.020 129 Q CA -1.005 55.042 55.803 0.408 0.000 0.785 129 Q CB 0.950 29.904 28.738 0.360 0.000 1.259 129 Q HN 0.706 nan 8.270 nan 0.000 0.452 130 Y N 2.826 122.985 120.300 -0.235 0.000 2.465 130 Y HA 0.161 4.706 4.550 -0.009 0.000 0.331 130 Y C -0.362 175.316 175.900 -0.370 0.000 1.102 130 Y CA 0.028 57.686 58.100 -0.737 0.000 1.358 130 Y CB 0.948 38.929 38.460 -0.799 0.000 1.213 130 Y HN 0.626 nan 8.280 nan 0.000 0.525 131 S N 7.756 123.000 115.700 -0.760 0.000 2.671 131 S HA 0.075 4.540 4.470 -0.009 0.000 0.331 131 S C -0.525 173.623 174.600 -0.753 0.000 1.182 131 S CA -0.324 57.531 58.200 -0.575 0.000 1.276 131 S CB -0.619 62.327 63.200 -0.423 0.000 1.360 131 S HN 0.506 nan 8.310 nan 0.000 0.563 132 L N 6.862 127.767 121.223 -0.530 0.000 2.255 132 L HA 0.596 4.931 4.340 -0.009 0.000 0.289 132 L C -0.231 176.449 176.870 -0.316 0.000 1.046 132 L CA -0.226 54.319 54.840 -0.491 0.000 0.816 132 L CB 0.650 42.395 42.059 -0.524 0.000 1.197 132 L HN 0.430 nan 8.230 nan 0.000 0.427 133 V N 3.214 122.980 119.914 -0.247 0.000 3.130 133 V HA 0.654 4.768 4.120 -0.009 0.000 0.310 133 V C -2.394 173.646 176.094 -0.091 0.000 1.158 133 V CA -1.605 60.602 62.300 -0.154 0.000 1.029 133 V CB 1.494 33.235 31.823 -0.138 0.000 1.057 133 V HN 0.430 nan 8.190 nan 0.000 0.436 134 P HA -0.075 nan 4.420 nan 0.000 0.218 134 P C 1.102 178.397 177.300 -0.009 0.000 1.148 134 P CA 1.465 64.554 63.100 -0.018 0.000 0.822 134 P CB 0.216 31.907 31.700 -0.015 0.000 0.784 135 E N -0.475 119.709 120.200 -0.027 0.000 2.268 135 E HA -0.124 4.221 4.350 -0.009 0.000 0.195 135 E C 1.099 177.697 176.600 -0.003 0.000 0.995 135 E CA 1.037 57.426 56.400 -0.019 0.000 0.836 135 E CB -0.694 28.985 29.700 -0.034 0.000 0.763 135 E HN 0.450 nan 8.360 nan 0.000 0.491 136 N N -1.398 117.301 118.700 -0.002 0.000 2.194 136 N HA 0.224 4.959 4.740 -0.009 0.000 0.231 136 N C 0.992 176.580 175.510 0.131 0.000 1.247 136 N CA 0.526 53.609 53.050 0.054 0.000 0.884 136 N CB -0.044 38.460 38.487 0.029 0.000 1.146 136 N HN 0.033 nan 8.380 nan 0.000 0.516 137 A N 0.890 123.771 122.820 0.101 0.000 1.948 137 A HA -0.155 4.160 4.320 -0.009 0.000 0.220 137 A C 1.513 179.227 177.584 0.217 0.000 1.177 137 A CA 1.661 53.806 52.037 0.179 0.000 0.636 137 A CB -0.331 18.738 19.000 0.115 0.000 0.815 137 A HN 0.341 nan 8.150 nan 0.000 0.449 138 E N -0.664 119.616 120.200 0.132 0.000 2.501 138 E HA 0.097 4.442 4.350 -0.009 0.000 0.201 138 E C -0.018 176.638 176.600 0.094 0.000 1.016 138 E CA -0.259 56.191 56.400 0.084 0.000 0.920 138 E CB 0.176 29.910 29.700 0.056 0.000 1.023 138 E HN 0.432 nan 8.360 nan 0.000 0.474 139 N N 1.117 119.908 118.700 0.151 0.000 2.555 139 N HA -0.024 4.711 4.740 -0.009 0.000 0.244 139 N C 0.757 176.389 175.510 0.204 0.000 1.114 139 N CA 0.242 53.387 53.050 0.157 0.000 0.963 139 N CB 0.699 39.287 38.487 0.169 0.000 1.276 139 N HN 0.110 nan 8.380 nan 0.000 0.510 140 T N 0.717 115.353 114.554 0.138 0.000 2.867 140 T HA -0.150 4.195 4.350 -0.009 0.000 0.268 140 T C 1.853 176.640 174.700 0.146 0.000 1.057 140 T CA 0.469 62.654 62.100 0.143 0.000 1.136 140 T CB -0.077 68.831 68.868 0.067 0.000 0.874 140 T HN 0.288 nan 8.240 nan 0.000 0.466 141 L N 1.281 122.577 121.223 0.122 0.000 1.994 141 L HA -0.013 4.321 4.340 -0.009 0.000 0.208 141 L C 2.794 179.745 176.870 0.135 0.000 1.071 141 L CA 2.094 56.996 54.840 0.102 0.000 0.745 141 L CB -1.118 40.993 42.059 0.088 0.000 0.892 141 L HN 0.370 nan 8.230 nan 0.000 0.431 142 Q N -1.757 118.161 119.800 0.197 0.000 2.084 142 Q HA -0.264 4.071 4.340 -0.009 0.000 0.202 142 Q C 2.228 178.440 176.000 0.354 0.000 0.978 142 Q CA 2.053 58.023 55.803 0.278 0.000 0.844 142 Q CB -0.320 28.612 28.738 0.324 0.000 0.898 142 Q HN 0.535 nan 8.270 nan 0.000 0.426 143 F N 0.169 120.188 119.950 0.115 0.000 2.206 143 F HA 0.095 4.616 4.527 -0.009 0.000 0.298 143 F C 1.883 177.676 175.800 -0.012 0.000 1.090 143 F CA 1.547 59.437 58.000 -0.182 0.000 1.323 143 F CB -0.718 38.195 39.000 -0.145 0.000 1.028 143 F HN 0.096 nan 8.300 nan 0.000 0.492 144 G N -0.095 108.655 108.800 -0.082 0.000 2.418 144 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.217 144 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.217 144 G C 1.365 176.182 174.900 -0.137 0.000 1.158 144 G CA 1.064 46.062 45.100 -0.170 0.000 0.771 144 G HN 0.305 nan 8.290 nan 0.000 0.545 145 D N -0.142 120.246 120.400 -0.020 0.000 2.117 145 D HA -0.094 4.541 4.640 -0.009 0.000 0.197 145 D C 1.924 178.220 176.300 -0.006 0.000 0.987 145 D CA 0.461 54.462 54.000 0.002 0.000 0.829 145 D CB -0.373 40.470 40.800 0.072 0.000 0.961 145 D HN 0.292 nan 8.370 nan 0.000 0.460 146 F N 1.342 121.229 119.950 -0.105 0.000 2.075 146 F HA -0.135 4.387 4.527 -0.009 0.000 0.297 146 F C 2.060 177.704 175.800 -0.259 0.000 1.113 146 F CA 1.309 59.247 58.000 -0.102 0.000 1.218 146 F CB -0.392 38.619 39.000 0.017 0.000 0.984 146 F HN -0.112 nan 8.300 nan 0.000 0.472 147 L N -0.010 120.918 121.223 -0.492 0.000 2.083 147 L HA -0.177 4.158 4.340 -0.009 0.000 0.209 147 L C 2.809 179.393 176.870 -0.477 0.000 1.083 147 L CA 1.096 55.578 54.840 -0.597 0.000 0.752 147 L CB -1.380 40.358 42.059 -0.534 0.000 0.899 147 L HN 0.306 nan 8.230 nan 0.000 0.433 148 A N 0.505 123.124 122.820 -0.335 0.000 1.908 148 A HA -0.231 4.083 4.320 -0.009 0.000 0.218 148 A C 2.329 179.748 177.584 -0.276 0.000 1.181 148 A CA 1.780 53.663 52.037 -0.256 0.000 0.627 148 A CB -0.330 18.570 19.000 -0.165 0.000 0.818 148 A HN 0.340 nan 8.150 nan 0.000 0.445 149 K N -0.576 119.650 120.400 -0.290 0.000 2.097 149 K HA 0.017 4.332 4.320 -0.009 0.000 0.205 149 K C 1.774 178.152 176.600 -0.371 0.000 1.050 149 K CA 1.403 57.527 56.287 -0.270 0.000 0.938 149 K CB -0.294 32.071 32.500 -0.226 0.000 0.718 149 K HN 0.535 nan 8.250 nan 0.000 0.442 150 I N 0.940 121.167 120.570 -0.571 0.000 2.233 150 I HA -0.229 3.936 4.170 -0.009 0.000 0.243 150 I C 1.887 177.609 176.117 -0.658 0.000 1.093 150 I CA 1.150 62.050 61.300 -0.666 0.000 1.380 150 I CB -0.090 37.367 38.000 -0.904 0.000 1.067 150 I HN 0.087 nan 8.210 nan 0.000 0.413 151 L N 0.348 121.148 121.223 -0.705 0.000 2.554 151 L HA 0.010 4.345 4.340 -0.009 0.000 0.226 151 L C 0.526 177.166 176.870 -0.383 0.000 1.137 151 L CA 0.115 54.508 54.840 -0.745 0.000 0.863 151 L CB -0.607 41.112 42.059 -0.566 0.000 0.985 151 L HN 0.400 nan 8.230 nan 0.000 0.451 152 N N 1.284 119.813 118.700 -0.284 0.000 2.738 152 N HA -0.208 4.527 4.740 -0.009 0.000 0.249 152 N C -0.518 174.910 175.510 -0.137 0.000 1.047 152 N CA 0.680 53.633 53.050 -0.163 0.000 0.707 152 N CB -1.074 37.356 38.487 -0.095 0.000 0.937 152 N HN 0.586 nan 8.380 nan 0.000 0.545 153 I N -3.791 116.686 120.570 -0.156 0.000 3.002 153 I HA 0.663 4.828 4.170 -0.009 0.000 0.310 153 I C -0.293 175.764 176.117 -0.101 0.000 1.087 153 I CA -1.029 60.200 61.300 -0.118 0.000 1.017 153 I CB 2.291 40.216 38.000 -0.125 0.000 1.226 153 I HN -0.050 nan 8.210 nan 0.000 0.443 154 S N 4.708 120.363 115.700 -0.076 0.000 2.498 154 S HA 0.657 5.121 4.470 -0.009 0.000 0.324 154 S C -0.241 174.324 174.600 -0.058 0.000 1.071 154 S CA -0.612 57.551 58.200 -0.062 0.000 1.113 154 S CB 0.557 63.730 63.200 -0.045 0.000 0.976 154 S HN 0.556 nan 8.310 nan 0.000 0.462 155 I N 0.021 120.554 120.570 -0.061 0.000 2.846 155 I HA 0.727 4.892 4.170 -0.009 0.000 0.307 155 I C -0.643 175.451 176.117 -0.039 0.000 1.053 155 I CA -0.744 60.522 61.300 -0.056 0.000 1.050 155 I CB 2.368 40.324 38.000 -0.073 0.000 1.239 155 I HN 0.211 nan 8.210 nan 0.000 0.439 156 T N 4.246 118.781 114.554 -0.033 0.000 2.912 156 T HA 0.400 4.744 4.350 -0.009 0.000 0.326 156 T C -0.201 174.488 174.700 -0.019 0.000 1.080 156 T CA -0.515 61.573 62.100 -0.019 0.000 1.000 156 T CB 1.012 69.871 68.868 -0.015 0.000 1.008 156 T HN 0.608 nan 8.240 nan 0.000 0.473 157 V N 2.233 122.141 119.914 -0.010 0.000 2.583 157 V HA 0.510 4.625 4.120 -0.009 0.000 0.287 157 V C -2.487 173.612 176.094 0.009 0.000 1.051 157 V CA -2.340 59.957 62.300 -0.006 0.000 1.010 157 V CB 0.294 32.120 31.823 0.004 0.000 0.988 157 V HN 0.464 nan 8.190 nan 0.000 0.478 158 P HA 0.262 nan 4.420 nan 0.000 0.258 158 P C -0.379 176.940 177.300 0.033 0.000 1.563 158 P CA 0.653 63.759 63.100 0.010 0.000 1.241 158 P CB -0.203 31.496 31.700 -0.003 0.000 1.811 161 F N 0.000 119.956 119.950 0.010 0.000 2.286 161 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 161 F CA 0.000 58.006 58.000 0.009 0.000 1.383 161 F CB 0.000 39.008 39.000 0.014 0.000 1.145 161 F HN 0.000 nan 8.300 nan 0.000 0.574