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 1tue_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMQTPKETLS ERLSALQDKI IDHYENDSKD IDSQIQYWQL IRWENAIFFA DATA SEQUENCE AREHGIQTLN HQVVPAYNIS KSKAHKAIEL QMALQGLAQS AYKTEDWTLQ DATA SEQUENCE DTCEELWNTE PTHCFKKGGQ TVQVYFDGNK DNCMTYVAWD SVYYMTDAGT DATA SEQUENCE WDKTATCVSH RGLYYVKEGY NTFYIEFKSE CEKYGNTGTW EVHF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.319 175.328 -0.015 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 1 M N 4.617 123.892 119.600 -0.541 0.000 2.194 1 M HA 0.199 4.679 4.480 -0.000 0.000 0.347 1 M C -0.457 175.478 176.300 -0.608 0.000 1.439 1 M CA 0.365 55.407 55.300 -0.430 0.000 1.131 1 M CB 0.299 32.733 32.600 -0.276 0.000 1.733 1 M HN 0.501 nan 8.290 nan 0.000 0.467 2 Q N 3.142 122.780 119.800 -0.271 0.000 2.297 2 Q HA 0.111 4.451 4.340 -0.000 0.000 0.267 2 Q C -0.075 175.872 176.000 -0.089 0.000 1.006 2 Q CA 0.119 55.852 55.803 -0.116 0.000 0.896 2 Q CB 0.728 29.449 28.738 -0.028 0.000 1.186 2 Q HN 0.757 nan 8.270 nan 0.000 0.392 3 T N 3.315 117.852 114.554 -0.028 0.000 2.900 3 T HA 0.039 4.389 4.350 -0.000 0.000 0.307 3 T C -1.594 173.089 174.700 -0.029 0.000 1.065 3 T CA -1.455 60.636 62.100 -0.016 0.000 1.105 3 T CB 0.532 69.413 68.868 0.023 0.000 0.979 3 T HN 0.403 nan 8.240 nan 0.000 0.544 4 P HA -0.055 nan 4.420 nan 0.000 0.216 4 P C 1.410 178.646 177.300 -0.106 0.000 1.150 4 P CA 1.028 64.078 63.100 -0.084 0.000 0.837 4 P CB 0.160 31.820 31.700 -0.066 0.000 0.786 5 K N 0.167 120.530 120.400 -0.061 0.000 2.057 5 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 5 K C 1.939 178.508 176.600 -0.052 0.000 1.049 5 K CA 1.440 57.695 56.287 -0.053 0.000 0.931 5 K CB -0.180 32.306 32.500 -0.023 0.000 0.714 5 K HN 0.097 nan 8.250 nan 0.000 0.440 6 E N -0.553 119.629 120.200 -0.029 0.000 2.110 6 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 6 E C 1.853 178.432 176.600 -0.035 0.000 0.988 6 E CA 1.613 58.003 56.400 -0.016 0.000 0.804 6 E CB 0.069 29.792 29.700 0.038 0.000 0.745 6 E HN 0.311 nan 8.360 nan 0.000 0.458 7 T N 1.248 115.771 114.554 -0.051 0.000 2.737 7 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 7 T C 1.920 176.564 174.700 -0.093 0.000 1.038 7 T CA 0.751 62.809 62.100 -0.070 0.000 1.144 7 T CB -0.171 68.650 68.868 -0.079 0.000 0.866 7 T HN 0.081 nan 8.240 nan 0.000 0.434 8 L N 1.076 122.231 121.223 -0.112 0.000 2.083 8 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 8 L C 2.876 179.674 176.870 -0.121 0.000 1.083 8 L CA 1.159 55.922 54.840 -0.128 0.000 0.752 8 L CB -0.572 41.403 42.059 -0.141 0.000 0.899 8 L HN 0.320 nan 8.230 nan 0.000 0.433 9 S N -0.088 115.555 115.700 -0.096 0.000 2.356 9 S HA -0.279 4.191 4.470 -0.000 0.000 0.223 9 S C 1.962 176.514 174.600 -0.079 0.000 1.032 9 S CA 1.756 59.904 58.200 -0.086 0.000 1.005 9 S CB -0.176 62.983 63.200 -0.069 0.000 0.867 9 S HN 0.513 nan 8.310 nan 0.000 0.449 10 E N 0.495 120.653 120.200 -0.069 0.000 2.085 10 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 10 E C 2.381 178.935 176.600 -0.078 0.000 0.994 10 E CA 1.161 57.524 56.400 -0.062 0.000 0.801 10 E CB -0.122 29.547 29.700 -0.052 0.000 0.743 10 E HN 0.536 nan 8.360 nan 0.000 0.453 11 R N -0.088 120.352 120.500 -0.100 0.000 2.090 11 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 11 R C 2.591 178.817 176.300 -0.124 0.000 1.110 11 R CA 0.965 56.993 56.100 -0.120 0.000 0.973 11 R CB -0.410 29.803 30.300 -0.145 0.000 0.869 11 R HN 0.242 nan 8.270 nan 0.000 0.440 12 L N 0.745 121.882 121.223 -0.142 0.000 2.056 12 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 12 L C 2.424 179.231 176.870 -0.105 0.000 1.078 12 L CA 1.701 56.439 54.840 -0.171 0.000 0.749 12 L CB -0.551 41.354 42.059 -0.257 0.000 0.901 12 L HN 0.015 nan 8.230 nan 0.000 0.433 13 S N -0.877 114.779 115.700 -0.074 0.000 2.383 13 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 13 S C 2.111 176.692 174.600 -0.031 0.000 1.030 13 S CA 1.257 59.435 58.200 -0.036 0.000 1.002 13 S CB -0.397 62.788 63.200 -0.026 0.000 0.829 13 S HN 0.645 nan 8.310 nan 0.000 0.467 14 A N 1.087 123.880 122.820 -0.044 0.000 1.897 14 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 14 A C 2.203 179.770 177.584 -0.027 0.000 1.181 14 A CA 1.128 53.144 52.037 -0.036 0.000 0.620 14 A CB -0.681 18.289 19.000 -0.049 0.000 0.821 14 A HN 0.556 nan 8.150 nan 0.000 0.443 15 L N -0.777 120.422 121.223 -0.039 0.000 2.017 15 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 15 L C 2.927 179.778 176.870 -0.033 0.000 1.073 15 L CA 1.632 56.460 54.840 -0.020 0.000 0.745 15 L CB -0.534 41.510 42.059 -0.025 0.000 0.894 15 L HN 0.485 nan 8.230 nan 0.000 0.432 16 Q N -0.474 119.306 119.800 -0.034 0.000 2.119 16 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 16 Q C 1.770 177.767 176.000 -0.005 0.000 0.972 16 Q CA 1.270 57.065 55.803 -0.014 0.000 0.847 16 Q CB -0.073 28.674 28.738 0.015 0.000 0.903 16 Q HN 0.466 nan 8.270 nan 0.000 0.433 17 D N 0.923 121.323 120.400 -0.001 0.000 2.104 17 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 17 D C 1.680 177.981 176.300 0.001 0.000 0.994 17 D CA 1.252 55.256 54.000 0.006 0.000 0.830 17 D CB -0.011 40.791 40.800 0.004 0.000 0.959 17 D HN 0.033 nan 8.370 nan 0.000 0.452 18 K N 0.139 120.542 120.400 0.004 0.000 2.063 18 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 18 K C 2.188 178.812 176.600 0.040 0.000 1.048 18 K CA 0.578 56.888 56.287 0.038 0.000 0.928 18 K CB -0.193 32.341 32.500 0.056 0.000 0.713 18 K HN 0.107 nan 8.250 nan 0.000 0.442 19 I N 0.458 120.982 120.570 -0.077 0.000 2.163 19 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 19 I C 1.965 177.839 176.117 -0.404 0.000 1.085 19 I CA 1.371 62.522 61.300 -0.247 0.000 1.347 19 I CB -0.209 37.635 38.000 -0.261 0.000 1.044 19 I HN 0.159 nan 8.210 nan 0.000 0.408 20 I N 0.202 120.659 120.570 -0.188 0.000 2.394 20 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 20 I C 1.963 178.077 176.117 -0.006 0.000 1.136 20 I CA 0.961 62.230 61.300 -0.053 0.000 1.425 20 I CB -0.543 37.514 38.000 0.094 0.000 1.079 20 I HN 0.228 nan 8.210 nan 0.000 0.425 21 D N 0.369 120.762 120.400 -0.011 0.000 2.116 21 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 21 D C 2.082 178.356 176.300 -0.043 0.000 0.998 21 D CA 1.434 55.425 54.000 -0.017 0.000 0.836 21 D CB -0.480 40.303 40.800 -0.029 0.000 0.951 21 D HN 0.435 nan 8.370 nan 0.000 0.449 22 H N -0.706 118.285 119.070 -0.131 0.000 2.352 22 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 22 H C 2.100 177.391 175.328 -0.060 0.000 1.097 22 H CA 1.252 57.223 56.048 -0.129 0.000 1.311 22 H CB -0.119 29.539 29.762 -0.173 0.000 1.377 22 H HN 0.274 nan 8.280 nan 0.000 0.504 23 Y N 1.405 121.749 120.300 0.072 0.000 2.181 23 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 23 Y C 2.524 178.417 175.900 -0.012 0.000 1.146 23 Y CA 0.678 58.776 58.100 -0.004 0.000 1.164 23 Y CB -0.632 37.832 38.460 0.006 0.000 0.982 23 Y HN 0.305 nan 8.280 nan 0.000 0.515 24 E N -0.208 120.079 120.200 0.146 0.000 2.051 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 24 E C 1.862 178.476 176.600 0.024 0.000 0.991 24 E CA 1.179 57.619 56.400 0.067 0.000 0.799 24 E CB -0.194 29.530 29.700 0.041 0.000 0.748 24 E HN 0.444 nan 8.360 nan 0.000 0.449 25 N N 0.958 119.653 118.700 -0.008 0.000 2.142 25 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 25 N C 0.193 175.688 175.510 -0.026 0.000 1.023 25 N CA 1.089 54.114 53.050 -0.042 0.000 0.852 25 N CB -0.302 38.120 38.487 -0.109 0.000 0.998 25 N HN 0.060 nan 8.380 nan 0.000 0.424 26 D N -0.142 120.254 120.400 -0.006 0.000 2.689 26 D HA -0.168 4.471 4.640 -0.000 0.000 0.237 26 D C -0.601 175.689 176.300 -0.016 0.000 1.148 26 D CA 0.357 54.356 54.000 -0.002 0.000 0.656 26 D CB -1.277 39.523 40.800 0.001 0.000 1.050 26 D HN 0.129 nan 8.370 nan 0.000 0.426 27 S N -0.259 115.424 115.700 -0.027 0.000 2.558 27 S HA 0.081 4.551 4.470 -0.000 0.000 0.288 27 S C 1.251 175.848 174.600 -0.005 0.000 1.318 27 S CA 0.278 58.463 58.200 -0.026 0.000 1.056 27 S CB 0.681 63.856 63.200 -0.041 0.000 0.853 27 S HN 0.309 nan 8.310 nan 0.000 0.505 28 K N 1.873 122.269 120.400 -0.006 0.000 2.387 28 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 28 K C -0.320 176.302 176.600 0.036 0.000 1.022 28 K CA -0.136 56.150 56.287 -0.001 0.000 1.128 28 K CB 0.236 32.719 32.500 -0.027 0.000 0.853 28 K HN 0.483 nan 8.250 nan 0.000 0.523 29 D N 1.325 121.748 120.400 0.038 0.000 2.280 29 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 29 D C 0.821 177.158 176.300 0.062 0.000 1.129 29 D CA -0.244 53.786 54.000 0.050 0.000 0.848 29 D CB 1.040 41.850 40.800 0.017 0.000 1.107 29 D HN -0.003 nan 8.370 nan 0.000 0.471 30 I N 3.372 123.988 120.570 0.077 0.000 2.248 30 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 30 I C 1.111 177.183 176.117 -0.076 0.000 1.107 30 I CA 1.343 62.612 61.300 -0.050 0.000 1.373 30 I CB 0.321 38.174 38.000 -0.245 0.000 1.055 30 I HN 0.380 nan 8.210 nan 0.000 0.418 31 D N 0.129 120.505 120.400 -0.040 0.000 2.178 31 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 31 D C 2.356 178.664 176.300 0.013 0.000 0.980 31 D CA 1.262 55.244 54.000 -0.030 0.000 0.842 31 D CB -0.072 40.715 40.800 -0.020 0.000 0.948 31 D HN 0.347 nan 8.370 nan 0.000 0.472 32 S N 0.802 116.526 115.700 0.041 0.000 2.382 32 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 32 S C 1.894 176.596 174.600 0.170 0.000 1.027 32 S CA 0.841 59.116 58.200 0.125 0.000 0.991 32 S CB -0.011 63.233 63.200 0.074 0.000 0.823 32 S HN 0.241 nan 8.310 nan 0.000 0.469 33 Q N 0.906 120.753 119.800 0.077 0.000 2.123 33 Q HA 0.145 4.485 4.340 -0.000 0.000 0.199 33 Q C 2.166 178.232 176.000 0.111 0.000 0.966 33 Q CA 0.818 56.669 55.803 0.080 0.000 0.845 33 Q CB -0.639 28.131 28.738 0.053 0.000 0.907 33 Q HN 0.532 nan 8.270 nan 0.000 0.439 34 I N 1.067 121.650 120.570 0.021 0.000 2.163 34 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 34 I C 2.744 178.832 176.117 -0.048 0.000 1.085 34 I CA 1.491 62.780 61.300 -0.019 0.000 1.347 34 I CB -0.325 37.627 38.000 -0.081 0.000 1.044 34 I HN 0.290 nan 8.210 nan 0.000 0.408 35 Q N 0.356 120.133 119.800 -0.038 0.000 2.096 35 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 35 Q C 2.370 178.223 176.000 -0.245 0.000 0.982 35 Q CA 2.023 57.778 55.803 -0.081 0.000 0.850 35 Q CB -0.353 28.431 28.738 0.076 0.000 0.901 35 Q HN 0.572 nan 8.270 nan 0.000 0.422 36 Y N -0.352 119.674 120.300 -0.456 0.000 2.128 36 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 36 Y C 1.438 176.959 175.900 -0.632 0.000 1.154 36 Y CA 2.206 59.813 58.100 -0.822 0.000 1.149 36 Y CB -0.684 37.264 38.460 -0.853 0.000 0.976 36 Y HN 0.209 nan 8.280 nan 0.000 0.505 37 W N 0.821 121.926 121.300 -0.326 0.000 2.467 37 W HA -0.113 4.547 4.660 -0.000 0.000 0.275 37 W C 2.402 178.634 176.519 -0.478 0.000 1.239 37 W CA 1.149 58.261 57.345 -0.389 0.000 1.266 37 W CB -0.208 29.115 29.460 -0.228 0.000 1.112 37 W HN 0.164 nan 8.180 nan 0.000 0.576 38 Q N 0.379 119.957 119.800 -0.371 0.000 2.084 38 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 38 Q C 2.151 177.630 176.000 -0.869 0.000 0.978 38 Q CA 1.467 56.831 55.803 -0.732 0.000 0.844 38 Q CB -0.748 27.447 28.738 -0.906 0.000 0.898 38 Q HN 0.389 nan 8.270 nan 0.000 0.426 39 L N 0.433 121.296 121.223 -0.599 0.000 2.042 39 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 39 L C 2.323 179.022 176.870 -0.285 0.000 1.076 39 L CA 0.705 55.355 54.840 -0.316 0.000 0.749 39 L CB -0.475 41.369 42.059 -0.358 0.000 0.893 39 L HN 0.287 nan 8.230 nan 0.000 0.432 40 I N -0.135 120.160 120.570 -0.458 0.000 2.252 40 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 40 I C 2.680 178.748 176.117 -0.082 0.000 1.102 40 I CA 1.427 62.561 61.300 -0.277 0.000 1.385 40 I CB -1.051 36.740 38.000 -0.348 0.000 1.064 40 I HN 0.288 nan 8.210 nan 0.000 0.414 41 R N -0.316 120.104 120.500 -0.133 0.000 2.083 41 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 41 R C 2.265 178.586 176.300 0.036 0.000 1.137 41 R CA 1.627 57.678 56.100 -0.082 0.000 0.951 41 R CB -0.341 29.830 30.300 -0.216 0.000 0.851 41 R HN 0.342 nan 8.270 nan 0.000 0.434 42 W N 1.337 122.604 121.300 -0.056 0.000 2.358 42 W HA -0.126 4.534 4.660 -0.000 0.000 0.303 42 W C 2.073 178.548 176.519 -0.073 0.000 1.208 42 W CA 0.658 57.966 57.345 -0.062 0.000 1.274 42 W CB -0.919 28.491 29.460 -0.083 0.000 1.138 42 W HN 0.305 nan 8.180 nan 0.000 0.515 43 E N 0.390 120.668 120.200 0.130 0.000 2.038 43 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 43 E C 1.856 178.494 176.600 0.064 0.000 1.000 43 E CA 1.503 57.908 56.400 0.007 0.000 0.803 43 E CB -0.355 29.350 29.700 0.007 0.000 0.750 43 E HN 0.132 nan 8.360 nan 0.000 0.448 44 N N 0.093 118.904 118.700 0.185 0.000 2.309 44 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 44 N C 1.646 177.327 175.510 0.285 0.000 1.018 44 N CA 0.988 54.215 53.050 0.295 0.000 0.876 44 N CB -0.103 38.529 38.487 0.242 0.000 0.972 44 N HN 0.225 nan 8.380 nan 0.000 0.434 45 A N 1.186 124.128 122.820 0.204 0.000 1.930 45 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 45 A C 2.271 179.983 177.584 0.212 0.000 1.175 45 A CA 0.672 52.831 52.037 0.203 0.000 0.627 45 A CB -0.429 18.677 19.000 0.177 0.000 0.815 45 A HN 0.152 nan 8.150 nan 0.000 0.443 46 I N -1.771 118.859 120.570 0.100 0.000 2.252 46 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 46 I C 2.118 178.272 176.117 0.062 0.000 1.102 46 I CA 1.121 62.418 61.300 -0.005 0.000 1.385 46 I CB -0.281 37.611 38.000 -0.179 0.000 1.064 46 I HN 0.273 nan 8.210 nan 0.000 0.414 47 F N 0.032 120.063 119.950 0.135 0.000 2.171 47 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 47 F C 2.233 178.128 175.800 0.158 0.000 1.090 47 F CA 1.252 59.321 58.000 0.114 0.000 1.293 47 F CB -0.954 38.108 39.000 0.103 0.000 1.013 47 F HN -0.012 nan 8.300 nan 0.000 0.486 48 F N 0.520 120.649 119.950 0.298 0.000 2.075 48 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 48 F C 2.430 178.409 175.800 0.299 0.000 1.113 48 F CA 1.631 59.812 58.000 0.302 0.000 1.218 48 F CB -0.695 38.465 39.000 0.268 0.000 0.984 48 F HN -0.089 nan 8.300 nan 0.000 0.472 49 A N 0.188 123.276 122.820 0.445 0.000 1.940 49 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 49 A C 2.357 180.133 177.584 0.319 0.000 1.176 49 A CA 1.783 54.042 52.037 0.369 0.000 0.631 49 A CB -1.554 17.606 19.000 0.267 0.000 0.814 49 A HN 0.515 nan 8.150 nan 0.000 0.446 50 A N -0.179 122.752 122.820 0.184 0.000 1.883 50 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 50 A C 2.254 179.905 177.584 0.111 0.000 1.186 50 A CA 1.933 54.047 52.037 0.127 0.000 0.624 50 A CB -0.522 18.560 19.000 0.137 0.000 0.822 50 A HN 0.567 nan 8.150 nan 0.000 0.444 51 R N -0.197 120.315 120.500 0.020 0.000 2.081 51 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 51 R C 1.999 178.273 176.300 -0.044 0.000 1.131 51 R CA 1.664 57.671 56.100 -0.155 0.000 0.960 51 R CB -0.302 29.653 30.300 -0.575 0.000 0.856 51 R HN 0.668 nan 8.270 nan 0.000 0.436 52 E N -0.743 119.502 120.200 0.074 0.000 2.209 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 52 E C 1.005 177.585 176.600 -0.034 0.000 0.993 52 E CA 0.846 57.291 56.400 0.076 0.000 0.819 52 E CB -0.013 29.731 29.700 0.073 0.000 0.745 52 E HN 0.601 nan 8.360 nan 0.000 0.477 53 H N -0.948 118.137 119.070 0.026 0.000 2.517 53 H HA 0.143 4.699 4.556 -0.000 0.000 0.282 53 H C 1.002 176.333 175.328 0.005 0.000 1.023 53 H CA 0.479 56.538 56.048 0.019 0.000 1.169 53 H CB 0.929 30.704 29.762 0.021 0.000 1.454 53 H HN 0.268 nan 8.280 nan 0.000 0.556 54 G N 1.867 110.708 108.800 0.069 0.000 2.198 54 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 54 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 54 G C 0.119 175.035 174.900 0.027 0.000 1.025 54 G CA 0.065 45.181 45.100 0.027 0.000 0.769 54 G HN 0.347 nan 8.290 nan 0.000 0.507 55 I N 0.218 120.812 120.570 0.040 0.000 2.325 55 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 55 I C 1.405 177.527 176.117 0.009 0.000 1.019 55 I CA -0.332 60.986 61.300 0.030 0.000 1.302 55 I CB 1.584 39.611 38.000 0.045 0.000 1.401 55 I HN 0.224 nan 8.210 nan 0.000 0.485 56 Q N 3.581 123.381 119.800 0.001 0.000 2.165 56 Q HA 0.006 4.346 4.340 -0.000 0.000 0.197 56 Q C 0.326 176.328 176.000 0.003 0.000 0.952 56 Q CA 0.913 56.708 55.803 -0.013 0.000 0.848 56 Q CB 0.564 29.294 28.738 -0.013 0.000 0.931 56 Q HN 0.812 nan 8.270 nan 0.000 0.470 57 T N -2.089 112.477 114.554 0.020 0.000 2.909 57 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 57 T C -0.976 173.751 174.700 0.043 0.000 1.073 57 T CA -0.830 61.294 62.100 0.040 0.000 0.999 57 T CB 1.666 70.553 68.868 0.031 0.000 1.098 57 T HN 0.099 nan 8.240 nan 0.000 0.477 58 L N 2.830 124.106 121.223 0.089 0.000 2.441 58 L HA 0.433 4.773 4.340 -0.000 0.000 0.270 58 L C -0.613 176.274 176.870 0.028 0.000 0.973 58 L CA -0.785 54.088 54.840 0.055 0.000 0.842 58 L CB 1.454 43.583 42.059 0.117 0.000 1.239 58 L HN 0.921 nan 8.230 nan 0.000 0.406 59 N N 5.191 123.838 118.700 -0.088 0.000 2.714 59 N HA -0.244 4.496 4.740 -0.000 0.000 0.252 59 N C 0.527 176.010 175.510 -0.044 0.000 1.014 59 N CA 1.338 54.313 53.050 -0.125 0.000 0.735 59 N CB -0.993 37.486 38.487 -0.015 0.000 0.924 59 N HN 0.876 nan 8.380 nan 0.000 0.540 60 H N -3.887 115.216 119.070 0.054 0.000 4.188 60 H HA -0.191 4.365 4.556 -0.000 0.000 0.157 60 H C 0.046 175.413 175.328 0.066 0.000 0.845 60 H CA 1.716 57.794 56.048 0.050 0.000 1.246 60 H CB -0.843 28.942 29.762 0.039 0.000 0.933 60 H HN 0.463 nan 8.280 nan 0.000 0.413 61 Q N 1.543 121.455 119.800 0.186 0.000 2.314 61 Q HA 0.359 4.699 4.340 -0.000 0.000 0.258 61 Q C 0.626 176.690 176.000 0.107 0.000 0.954 61 Q CA -0.206 55.707 55.803 0.182 0.000 0.890 61 Q CB 1.397 30.345 28.738 0.349 0.000 1.210 61 Q HN 0.093 nan 8.270 nan 0.000 0.410 62 V N 3.158 123.077 119.914 0.009 0.000 2.439 62 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 62 V C 0.429 176.406 176.094 -0.196 0.000 1.040 62 V CA -0.372 61.894 62.300 -0.057 0.000 1.002 62 V CB 0.792 32.580 31.823 -0.060 0.000 1.000 62 V HN 0.475 nan 8.190 nan 0.000 0.477 63 V N 9.310 129.142 119.914 -0.135 0.000 2.450 63 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 63 V C -1.588 174.336 176.094 -0.283 0.000 1.019 63 V CA -0.890 61.280 62.300 -0.215 0.000 1.062 63 V CB 0.488 32.310 31.823 -0.001 0.000 0.979 63 V HN 0.803 nan 8.190 nan 0.000 0.477 64 P HA 0.308 nan 4.420 nan 0.000 0.274 64 P C -0.250 176.938 177.300 -0.186 0.000 1.256 64 P CA -0.397 62.550 63.100 -0.255 0.000 0.795 64 P CB 0.501 32.050 31.700 -0.252 0.000 1.038 65 A N 0.528 123.271 122.820 -0.127 0.000 2.520 65 A HA -0.027 4.293 4.320 -0.000 0.000 0.235 65 A C 0.878 178.447 177.584 -0.025 0.000 1.065 65 A CA 0.257 52.230 52.037 -0.108 0.000 0.764 65 A CB -0.918 18.064 19.000 -0.029 0.000 1.002 65 A HN 0.651 nan 8.150 nan 0.000 0.502 66 Y N 1.387 121.691 120.300 0.008 0.000 2.139 66 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 66 Y C 2.603 178.611 175.900 0.180 0.000 1.179 66 Y CA 1.982 60.128 58.100 0.076 0.000 1.161 66 Y CB -0.171 38.298 38.460 0.015 0.000 0.970 66 Y HN 0.923 nan 8.280 nan 0.000 0.511 67 N N 0.530 119.392 118.700 0.270 0.000 2.244 67 N HA -0.172 4.567 4.740 -0.000 0.000 0.183 67 N C 1.493 177.094 175.510 0.152 0.000 1.016 67 N CA 1.600 54.761 53.050 0.186 0.000 0.866 67 N CB -0.531 38.029 38.487 0.123 0.000 0.980 67 N HN 0.345 nan 8.380 nan 0.000 0.430 68 I N 0.994 121.640 120.570 0.128 0.000 2.233 68 I HA -0.088 4.082 4.170 -0.000 0.000 0.243 68 I C 2.206 178.408 176.117 0.141 0.000 1.093 68 I CA 0.639 61.998 61.300 0.099 0.000 1.380 68 I CB -1.015 37.009 38.000 0.040 0.000 1.067 68 I HN 0.125 nan 8.210 nan 0.000 0.413 69 S N 0.680 116.497 115.700 0.194 0.000 2.370 69 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 69 S C 2.042 176.797 174.600 0.258 0.000 1.033 69 S CA 1.590 59.955 58.200 0.275 0.000 1.011 69 S CB -0.129 63.325 63.200 0.424 0.000 0.852 69 S HN 0.319 nan 8.310 nan 0.000 0.457 70 K N 0.786 121.346 120.400 0.267 0.000 2.025 70 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 70 K C 2.485 179.168 176.600 0.139 0.000 1.049 70 K CA 1.289 57.674 56.287 0.163 0.000 0.933 70 K CB -0.360 32.237 32.500 0.162 0.000 0.714 70 K HN 0.235 nan 8.250 nan 0.000 0.438 71 S N 0.557 116.337 115.700 0.134 0.000 2.359 71 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 71 S C 1.739 176.430 174.600 0.152 0.000 1.035 71 S CA 1.407 59.681 58.200 0.123 0.000 1.018 71 S CB -0.107 63.153 63.200 0.101 0.000 0.876 71 S HN 0.252 nan 8.310 nan 0.000 0.448 72 K N 0.636 121.127 120.400 0.151 0.000 2.155 72 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 72 K C 2.395 179.085 176.600 0.150 0.000 1.052 72 K CA 0.974 57.357 56.287 0.160 0.000 0.948 72 K CB -0.366 32.235 32.500 0.168 0.000 0.728 72 K HN 0.458 nan 8.250 nan 0.000 0.448 73 A N 0.869 123.773 122.820 0.139 0.000 1.898 73 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 73 A C 1.954 179.577 177.584 0.065 0.000 1.181 73 A CA 1.667 53.761 52.037 0.094 0.000 0.620 73 A CB -0.727 18.320 19.000 0.077 0.000 0.819 73 A HN 0.367 nan 8.150 nan 0.000 0.442 74 H N -0.402 118.673 119.070 0.009 0.000 2.353 74 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 74 H C 2.134 177.445 175.328 -0.029 0.000 1.090 74 H CA 1.968 58.013 56.048 -0.006 0.000 1.327 74 H CB 0.083 29.855 29.762 0.016 0.000 1.383 74 H HN 0.190 nan 8.280 nan 0.000 0.508 75 K N 0.401 120.841 120.400 0.067 0.000 2.063 75 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 75 K C 2.279 178.700 176.600 -0.298 0.000 1.048 75 K CA 1.181 57.427 56.287 -0.068 0.000 0.928 75 K CB -0.639 31.871 32.500 0.017 0.000 0.713 75 K HN 0.429 nan 8.250 nan 0.000 0.442 76 A N 0.974 123.700 122.820 -0.156 0.000 1.902 76 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 76 A C 2.321 179.752 177.584 -0.255 0.000 1.181 76 A CA 1.311 53.270 52.037 -0.129 0.000 0.623 76 A CB -0.486 18.611 19.000 0.161 0.000 0.818 76 A HN 0.271 nan 8.150 nan 0.000 0.443 77 I N -0.638 119.798 120.570 -0.224 0.000 2.179 77 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 77 I C 2.555 178.494 176.117 -0.296 0.000 1.088 77 I CA 1.825 62.983 61.300 -0.235 0.000 1.357 77 I CB -0.390 37.484 38.000 -0.210 0.000 1.051 77 I HN 0.541 nan 8.210 nan 0.000 0.409 78 E N 0.919 120.907 120.200 -0.353 0.000 2.065 78 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 78 E C 2.241 178.553 176.600 -0.481 0.000 1.016 78 E CA 1.568 57.788 56.400 -0.300 0.000 0.818 78 E CB -0.001 29.575 29.700 -0.206 0.000 0.749 78 E HN 0.220 nan 8.360 nan 0.000 0.453 79 L N 1.304 122.027 121.223 -0.833 0.000 2.056 79 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 79 L C 2.491 178.930 176.870 -0.718 0.000 1.078 79 L CA 1.801 55.925 54.840 -1.192 0.000 0.749 79 L CB -1.231 39.726 42.059 -1.836 0.000 0.901 79 L HN 0.314 nan 8.230 nan 0.000 0.433 80 Q N -1.113 118.392 119.800 -0.491 0.000 2.061 80 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 80 Q C 2.218 178.085 176.000 -0.221 0.000 0.984 80 Q CA 2.008 57.659 55.803 -0.254 0.000 0.846 80 Q CB -0.038 28.596 28.738 -0.172 0.000 0.902 80 Q HN 0.453 nan 8.270 nan 0.000 0.421 81 M N -0.563 118.921 119.600 -0.193 0.000 2.254 81 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 81 M C 2.269 178.547 176.300 -0.036 0.000 1.066 81 M CA 1.109 56.353 55.300 -0.093 0.000 1.123 81 M CB -0.155 32.416 32.600 -0.048 0.000 1.388 81 M HN 0.304 nan 8.290 nan 0.000 0.425 82 A N 0.783 123.565 122.820 -0.064 0.000 1.883 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 82 A C 2.074 179.443 177.584 -0.359 0.000 1.186 82 A CA 1.472 53.519 52.037 0.018 0.000 0.624 82 A CB -0.928 18.055 19.000 -0.028 0.000 0.822 82 A HN 0.448 nan 8.150 nan 0.000 0.444 83 L N -0.935 120.052 121.223 -0.394 0.000 2.093 83 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 83 L C 2.881 179.492 176.870 -0.432 0.000 1.085 83 L CA 1.463 55.967 54.840 -0.560 0.000 0.755 83 L CB -0.578 41.215 42.059 -0.444 0.000 0.904 83 L HN 0.481 nan 8.230 nan 0.000 0.435 84 Q N -0.285 119.361 119.800 -0.257 0.000 2.124 84 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 84 Q C 2.317 178.242 176.000 -0.126 0.000 0.977 84 Q CA 1.472 57.175 55.803 -0.166 0.000 0.850 84 Q CB -0.398 28.280 28.738 -0.099 0.000 0.901 84 Q HN 0.620 nan 8.270 nan 0.000 0.429 85 G N 1.026 109.781 108.800 -0.074 0.000 2.404 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 85 G C 1.377 176.239 174.900 -0.064 0.000 1.174 85 G CA 0.541 45.695 45.100 0.091 0.000 0.780 85 G HN 0.256 nan 8.290 nan 0.000 0.537 86 L N 1.454 122.318 121.223 -0.597 0.000 2.083 86 L HA 0.149 4.489 4.340 -0.000 0.000 0.209 86 L C 2.929 179.567 176.870 -0.387 0.000 1.083 86 L CA 2.011 56.443 54.840 -0.680 0.000 0.752 86 L CB -0.538 40.767 42.059 -1.257 0.000 0.899 86 L HN 0.218 nan 8.230 nan 0.000 0.433 87 A N -1.363 121.233 122.820 -0.372 0.000 2.125 87 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 87 A C 2.061 179.579 177.584 -0.110 0.000 1.156 87 A CA 1.547 53.441 52.037 -0.237 0.000 0.671 87 A CB -0.461 18.409 19.000 -0.217 0.000 0.794 87 A HN 0.678 nan 8.150 nan 0.000 0.459 88 Q N 0.004 119.766 119.800 -0.063 0.000 2.319 88 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 88 Q C 0.718 176.726 176.000 0.014 0.000 0.896 88 Q CA 0.318 56.115 55.803 -0.011 0.000 0.942 88 Q CB 0.399 29.147 28.738 0.015 0.000 1.083 88 Q HN 0.727 nan 8.270 nan 0.000 0.510 89 S N -1.138 114.578 115.700 0.027 0.000 2.707 89 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 89 S C 1.166 175.715 174.600 -0.086 0.000 1.179 89 S CA -0.246 57.983 58.200 0.048 0.000 0.992 89 S CB 1.406 64.750 63.200 0.240 0.000 1.030 89 S HN 0.158 nan 8.310 nan 0.000 0.554 90 A N -0.103 122.535 122.820 -0.302 0.000 2.178 90 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 90 A C 1.072 178.355 177.584 -0.502 0.000 1.157 90 A CA 0.921 52.660 52.037 -0.496 0.000 0.689 90 A CB -1.053 17.525 19.000 -0.704 0.000 0.787 90 A HN 0.865 nan 8.150 nan 0.000 0.465 91 Y N -1.058 119.347 120.300 0.175 0.000 2.485 91 Y HA 0.183 4.733 4.550 -0.000 0.000 0.260 91 Y C 1.855 177.940 175.900 0.308 0.000 1.173 91 Y CA 0.228 58.499 58.100 0.284 0.000 1.252 91 Y CB 0.071 38.823 38.460 0.485 0.000 1.123 91 Y HN 0.251 nan 8.280 nan 0.000 0.524 92 K N 1.026 121.536 120.400 0.184 0.000 2.074 92 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 92 K C 1.555 178.274 176.600 0.198 0.000 1.048 92 K CA 2.033 58.378 56.287 0.095 0.000 0.926 92 K CB -0.157 32.342 32.500 -0.002 0.000 0.713 92 K HN 0.406 nan 8.250 nan 0.000 0.444 93 T N -1.582 113.069 114.554 0.161 0.000 3.144 93 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 93 T C 0.175 174.937 174.700 0.103 0.000 1.089 93 T CA -0.378 61.791 62.100 0.116 0.000 0.989 93 T CB 0.085 68.986 68.868 0.055 0.000 0.992 93 T HN 0.194 nan 8.240 nan 0.000 0.540 94 E N 1.824 122.112 120.200 0.146 0.000 2.410 94 E HA 0.113 4.463 4.350 -0.000 0.000 0.255 94 E C -0.574 175.879 176.600 -0.244 0.000 1.194 94 E CA -0.548 55.804 56.400 -0.079 0.000 0.955 94 E CB 0.310 29.896 29.700 -0.190 0.000 0.988 94 E HN 0.320 nan 8.360 nan 0.000 0.461 95 D N 0.770 120.957 120.400 -0.355 0.000 2.417 95 D HA 0.042 4.682 4.640 -0.000 0.000 0.250 95 D C -1.042 174.875 176.300 -0.639 0.000 1.166 95 D CA 0.590 54.395 54.000 -0.325 0.000 0.881 95 D CB 0.197 40.859 40.800 -0.231 0.000 1.164 95 D HN 0.241 nan 8.370 nan 0.000 0.467 96 W N 1.704 122.934 121.300 -0.117 0.000 2.453 96 W HA 0.229 4.889 4.660 -0.000 0.000 0.310 96 W C 0.327 176.774 176.519 -0.119 0.000 1.000 96 W CA -0.740 56.504 57.345 -0.167 0.000 1.367 96 W CB 1.040 30.351 29.460 -0.248 0.000 1.269 96 W HN 0.171 nan 8.180 nan 0.000 0.418 97 T N -1.311 113.285 114.554 0.070 0.000 2.936 97 T HA 0.402 4.752 4.350 -0.000 0.000 0.282 97 T C 1.016 175.741 174.700 0.041 0.000 1.003 97 T CA -0.728 61.391 62.100 0.032 0.000 1.005 97 T CB 1.162 70.026 68.868 -0.006 0.000 1.097 97 T HN 0.338 nan 8.240 nan 0.000 0.532 98 L N 0.106 121.322 121.223 -0.012 0.000 2.043 98 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 98 L C 3.118 179.992 176.870 0.007 0.000 1.075 98 L CA 1.680 56.479 54.840 -0.069 0.000 0.752 98 L CB -0.611 41.376 42.059 -0.121 0.000 0.891 98 L HN 0.751 nan 8.230 nan 0.000 0.432 99 Q N 0.020 119.832 119.800 0.020 0.000 2.084 99 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 99 Q C 1.769 177.826 176.000 0.096 0.000 0.978 99 Q CA 1.736 57.569 55.803 0.050 0.000 0.844 99 Q CB -0.102 28.655 28.738 0.032 0.000 0.898 99 Q HN 0.408 nan 8.270 nan 0.000 0.426 100 D N -0.865 119.594 120.400 0.098 0.000 2.263 100 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 100 D C 0.835 177.291 176.300 0.260 0.000 0.971 100 D CA 1.703 55.793 54.000 0.151 0.000 0.867 100 D CB 0.033 40.915 40.800 0.136 0.000 0.929 100 D HN 0.495 nan 8.370 nan 0.000 0.492 101 T N -1.720 112.976 114.554 0.237 0.000 3.252 101 T HA 0.203 4.553 4.350 -0.000 0.000 0.286 101 T C 0.839 175.773 174.700 0.390 0.000 1.013 101 T CA -0.686 61.598 62.100 0.307 0.000 0.914 101 T CB -1.068 67.919 68.868 0.199 0.000 1.131 101 T HN 0.174 nan 8.240 nan 0.000 0.529 102 C N 0.049 119.540 119.300 0.319 0.000 2.500 102 C HA 0.537 4.997 4.460 -0.000 0.000 0.367 102 C C 1.979 177.171 174.990 0.337 0.000 1.283 102 C CA -0.552 58.696 59.018 0.385 0.000 2.456 102 C CB 0.973 28.848 27.740 0.226 0.000 2.457 102 C HN 0.652 nan 8.230 nan 0.000 0.632 103 E N 0.283 120.710 120.200 0.378 0.000 2.110 103 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 103 E C 2.025 178.755 176.600 0.217 0.000 0.988 103 E CA 1.776 58.311 56.400 0.225 0.000 0.804 103 E CB -0.202 29.641 29.700 0.238 0.000 0.745 103 E HN 0.921 nan 8.360 nan 0.000 0.458 104 E N 0.102 120.419 120.200 0.195 0.000 2.070 104 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 104 E C 2.189 178.870 176.600 0.136 0.000 1.004 104 E CA 1.263 57.752 56.400 0.149 0.000 0.805 104 E CB -0.088 29.691 29.700 0.132 0.000 0.744 104 E HN 0.254 nan 8.360 nan 0.000 0.451 105 L N 0.831 122.141 121.223 0.146 0.000 2.072 105 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 105 L C 2.046 178.944 176.870 0.047 0.000 1.079 105 L CA 1.754 56.650 54.840 0.092 0.000 0.752 105 L CB -0.902 41.209 42.059 0.087 0.000 0.906 105 L HN 0.426 nan 8.230 nan 0.000 0.436 106 W N 0.494 121.716 121.300 -0.130 0.000 2.321 106 W HA -0.299 4.361 4.660 -0.000 0.000 0.306 106 W C 1.762 178.138 176.519 -0.239 0.000 1.217 106 W CA 1.706 58.894 57.345 -0.262 0.000 1.257 106 W CB -0.176 29.107 29.460 -0.296 0.000 1.145 106 W HN 0.333 nan 8.180 nan 0.000 0.509 107 N N 0.080 118.753 118.700 -0.046 0.000 2.512 107 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 107 N C 0.190 175.657 175.510 -0.072 0.000 1.073 107 N CA 0.952 53.940 53.050 -0.104 0.000 0.911 107 N CB -0.458 38.044 38.487 0.024 0.000 0.964 107 N HN -0.117 nan 8.380 nan 0.000 0.447 108 T N 1.868 116.399 114.554 -0.039 0.000 2.897 108 T HA 0.094 4.443 4.350 -0.000 0.000 0.294 108 T C 0.348 175.043 174.700 -0.009 0.000 1.004 108 T CA -0.468 61.661 62.100 0.048 0.000 1.106 108 T CB 1.265 70.222 68.868 0.149 0.000 0.949 108 T HN -0.016 nan 8.240 nan 0.000 0.520 109 E N 3.977 124.244 120.200 0.112 0.000 2.414 109 E HA 0.098 4.448 4.350 -0.000 0.000 0.263 109 E C -2.111 174.458 176.600 -0.051 0.000 1.000 109 E CA -1.896 54.569 56.400 0.108 0.000 0.914 109 E CB 0.265 30.168 29.700 0.338 0.000 0.948 109 E HN 0.359 nan 8.360 nan 0.000 0.444 110 P HA 0.026 nan 4.420 nan 0.000 0.282 110 P C -0.148 176.980 177.300 -0.286 0.000 1.262 110 P CA -0.291 62.665 63.100 -0.241 0.000 0.773 110 P CB 0.459 31.992 31.700 -0.277 0.000 0.879 111 T N -0.502 113.929 114.554 -0.206 0.000 2.868 111 T HA 0.113 4.463 4.350 -0.000 0.000 0.292 111 T C 0.759 175.161 174.700 -0.496 0.000 1.028 111 T CA -0.228 61.633 62.100 -0.398 0.000 1.059 111 T CB -0.331 68.409 68.868 -0.213 0.000 0.991 111 T HN 0.599 nan 8.240 nan 0.000 0.531 112 H N -2.256 116.048 119.070 -1.278 0.000 2.921 112 H HA -0.172 4.384 4.556 -0.000 0.000 0.281 112 H C -0.193 174.569 175.328 -0.944 0.000 1.165 112 H CA 0.574 55.708 56.048 -1.524 0.000 1.151 112 H CB -2.114 27.305 29.762 -0.572 0.000 1.311 112 H HN 0.663 nan 8.280 nan 0.000 0.361 113 C N 0.339 119.170 119.300 -0.782 0.000 2.614 113 C HA 0.617 5.077 4.460 -0.000 0.000 0.320 113 C C 0.664 175.407 174.990 -0.411 0.000 1.200 113 C CA -0.790 58.053 59.018 -0.292 0.000 1.700 113 C CB 1.345 28.929 27.740 -0.261 0.000 2.275 113 C HN 0.210 nan 8.230 nan 0.000 0.492 114 F N 2.400 122.482 119.950 0.221 0.000 2.377 114 F HA 0.603 5.130 4.527 -0.000 0.000 0.328 114 F C 0.712 176.557 175.800 0.075 0.000 1.094 114 F CA -0.221 57.849 58.000 0.116 0.000 1.093 114 F CB 1.052 40.070 39.000 0.031 0.000 1.214 114 F HN 0.413 nan 8.300 nan 0.000 0.518 115 K N 1.570 122.018 120.400 0.081 0.000 2.527 115 K HA 0.605 4.925 4.320 -0.000 0.000 0.260 115 K C -1.824 174.752 176.600 -0.040 0.000 0.937 115 K CA -1.071 55.119 56.287 -0.162 0.000 0.826 115 K CB 2.756 34.587 32.500 -1.114 0.000 1.359 115 K HN 0.636 nan 8.250 nan 0.000 0.434 116 K N -0.046 120.454 120.400 0.167 0.000 2.502 116 K HA 0.528 4.848 4.320 -0.000 0.000 0.257 116 K C -0.518 176.266 176.600 0.306 0.000 0.938 116 K CA -0.544 55.861 56.287 0.196 0.000 0.819 116 K CB 2.114 34.689 32.500 0.125 0.000 1.333 116 K HN 0.933 nan 8.250 nan 0.000 0.434 117 G N 1.160 110.131 108.800 0.285 0.000 2.417 117 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.291 117 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.291 117 G C 0.190 175.256 174.900 0.276 0.000 1.094 117 G CA -0.230 45.011 45.100 0.235 0.000 1.146 117 G HN 0.814 nan 8.290 nan 0.000 0.519 118 G N -0.062 108.910 108.800 0.287 0.000 2.356 118 G HA2 0.472 4.432 3.960 -0.000 0.000 0.273 118 G HA3 0.472 4.432 3.960 -0.000 0.000 0.273 118 G C 0.224 175.102 174.900 -0.037 0.000 1.213 118 G CA -0.124 44.959 45.100 -0.029 0.000 0.955 118 G HN 0.657 nan 8.290 nan 0.000 0.454 119 Q N 1.103 120.878 119.800 -0.042 0.000 2.271 119 Q HA 0.296 4.636 4.340 -0.000 0.000 0.258 119 Q C 0.203 176.224 176.000 0.036 0.000 0.936 119 Q CA -0.426 55.422 55.803 0.074 0.000 0.909 119 Q CB 1.910 30.798 28.738 0.249 0.000 1.253 119 Q HN 0.518 nan 8.270 nan 0.000 0.440 120 T N 1.558 116.158 114.554 0.076 0.000 2.884 120 T HA 0.311 4.661 4.350 -0.000 0.000 0.298 120 T C -0.579 174.210 174.700 0.149 0.000 0.998 120 T CA -0.369 61.759 62.100 0.048 0.000 1.124 120 T CB 0.332 69.213 68.868 0.023 0.000 0.931 120 T HN 0.286 nan 8.240 nan 0.000 0.531 121 V N 6.366 126.332 119.914 0.086 0.000 2.487 121 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 121 V C -0.217 175.908 176.094 0.052 0.000 1.028 121 V CA -0.783 61.593 62.300 0.128 0.000 0.860 121 V CB 1.846 33.718 31.823 0.082 0.000 0.991 121 V HN 0.880 nan 8.190 nan 0.000 0.427 122 Q N 3.162 122.963 119.800 0.002 0.000 2.307 122 Q HA 0.686 5.026 4.340 -0.000 0.000 0.262 122 Q C -1.232 174.531 176.000 -0.395 0.000 0.961 122 Q CA -0.571 55.083 55.803 -0.248 0.000 0.882 122 Q CB 2.642 31.205 28.738 -0.292 0.000 1.264 122 Q HN 0.577 nan 8.270 nan 0.000 0.446 123 V N 3.412 122.974 119.914 -0.587 0.000 2.487 123 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 123 V C -1.240 174.256 176.094 -0.996 0.000 1.028 123 V CA -0.819 61.061 62.300 -0.699 0.000 0.860 123 V CB 0.774 32.167 31.823 -0.717 0.000 0.991 123 V HN 0.645 nan 8.190 nan 0.000 0.427 124 Y N 4.153 124.122 120.300 -0.551 0.000 2.328 124 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 124 Y C -0.215 175.470 175.900 -0.359 0.000 0.966 124 Y CA -0.683 57.168 58.100 -0.416 0.000 1.136 124 Y CB 1.253 39.560 38.460 -0.255 0.000 1.170 124 Y HN 0.519 nan 8.280 nan 0.000 0.470 125 F N 2.788 122.853 119.950 0.192 0.000 2.408 125 F HA 0.278 4.805 4.527 -0.000 0.000 0.344 125 F C 0.234 176.139 175.800 0.175 0.000 1.112 125 F CA -0.965 57.159 58.000 0.207 0.000 1.096 125 F CB 0.977 40.086 39.000 0.182 0.000 1.129 125 F HN 0.585 nan 8.300 nan 0.000 0.486 126 D N 1.736 122.341 120.400 0.341 0.000 2.870 126 D HA -0.191 4.449 4.640 -0.000 0.000 0.228 126 D C 1.416 177.804 176.300 0.147 0.000 1.147 126 D CA 1.291 55.421 54.000 0.217 0.000 0.757 126 D CB -1.458 39.459 40.800 0.194 0.000 1.091 126 D HN 1.060 nan 8.370 nan 0.000 0.429 127 G N -0.081 108.799 108.800 0.133 0.000 2.270 127 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.268 127 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.268 127 G C 0.316 175.247 174.900 0.053 0.000 0.982 127 G CA 0.543 45.685 45.100 0.070 0.000 0.628 127 G HN 0.593 nan 8.290 nan 0.000 0.544 128 N N 0.999 119.760 118.700 0.103 0.000 2.427 128 N HA 0.201 4.940 4.740 -0.000 0.000 0.269 128 N C 1.618 177.200 175.510 0.120 0.000 1.235 128 N CA 0.036 53.144 53.050 0.098 0.000 0.934 128 N CB 0.514 39.078 38.487 0.128 0.000 1.121 128 N HN 0.271 nan 8.380 nan 0.000 0.480 129 K N 1.956 122.379 120.400 0.039 0.000 2.148 129 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 129 K C 0.693 177.407 176.600 0.191 0.000 1.050 129 K CA 1.204 57.508 56.287 0.028 0.000 0.942 129 K CB 0.029 32.450 32.500 -0.131 0.000 0.724 129 K HN 0.685 nan 8.250 nan 0.000 0.446 130 D N -0.578 119.888 120.400 0.110 0.000 2.355 130 D HA -0.100 4.540 4.640 -0.000 0.000 0.218 130 D C 0.197 176.551 176.300 0.089 0.000 1.004 130 D CA 0.241 54.294 54.000 0.089 0.000 0.880 130 D CB -0.514 40.318 40.800 0.054 0.000 0.911 130 D HN -0.015 nan 8.370 nan 0.000 0.528 131 N N -0.455 118.325 118.700 0.134 0.000 2.801 131 N HA 0.281 5.021 4.740 -0.000 0.000 0.235 131 N C -1.826 173.777 175.510 0.156 0.000 1.069 131 N CA -0.516 52.624 53.050 0.151 0.000 0.946 131 N CB 0.510 39.123 38.487 0.210 0.000 1.212 131 N HN 0.176 nan 8.380 nan 0.000 0.509 132 C N 5.034 124.329 119.300 -0.009 0.000 2.446 132 C HA 0.541 5.000 4.460 -0.000 0.000 0.329 132 C C -1.006 173.817 174.990 -0.278 0.000 1.166 132 C CA -0.826 58.035 59.018 -0.261 0.000 1.341 132 C CB 0.444 27.939 27.740 -0.407 0.000 1.970 132 C HN 0.536 nan 8.230 nan 0.000 0.452 133 M N 4.401 123.817 119.600 -0.306 0.000 2.300 133 M HA 0.358 4.838 4.480 -0.000 0.000 0.348 133 M C 0.195 176.162 176.300 -0.555 0.000 1.151 133 M CA 0.205 55.257 55.300 -0.414 0.000 1.046 133 M CB 1.851 34.252 32.600 -0.332 0.000 1.647 133 M HN 0.705 nan 8.290 nan 0.000 0.451 134 T N 4.297 118.505 114.554 -0.577 0.000 2.767 134 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 134 T C -0.882 173.461 174.700 -0.596 0.000 0.963 134 T CA -0.062 61.773 62.100 -0.442 0.000 1.019 134 T CB 0.304 69.015 68.868 -0.261 0.000 0.923 134 T HN 0.328 nan 8.240 nan 0.000 0.468 135 Y N 0.745 121.004 120.300 -0.068 0.000 2.598 135 Y HA 0.648 5.198 4.550 -0.000 0.000 0.340 135 Y C -0.109 175.721 175.900 -0.116 0.000 1.038 135 Y CA -1.307 56.775 58.100 -0.030 0.000 1.100 135 Y CB 1.395 39.893 38.460 0.063 0.000 1.281 135 Y HN 0.239 nan 8.280 nan 0.000 0.488 136 V N 1.719 121.607 119.914 -0.042 0.000 2.384 136 V HA 0.657 4.777 4.120 -0.000 0.000 0.287 136 V C -0.390 175.404 176.094 -0.501 0.000 1.020 136 V CA -1.006 61.042 62.300 -0.421 0.000 0.850 136 V CB 1.151 32.424 31.823 -0.917 0.000 0.987 136 V HN 0.844 nan 8.190 nan 0.000 0.436 137 A N 5.315 127.908 122.820 -0.377 0.000 2.316 137 A HA 0.546 4.866 4.320 -0.000 0.000 0.311 137 A C -0.659 176.786 177.584 -0.232 0.000 1.339 137 A CA -0.453 51.421 52.037 -0.272 0.000 0.960 137 A CB -0.051 18.727 19.000 -0.370 0.000 1.152 137 A HN 0.836 nan 8.150 nan 0.000 0.547 138 W N 2.182 123.544 121.300 0.103 0.000 2.303 138 W HA 0.209 4.869 4.660 -0.000 0.000 0.318 138 W C 0.368 176.910 176.519 0.038 0.000 1.362 138 W CA -0.504 56.872 57.345 0.051 0.000 1.234 138 W CB 0.510 29.963 29.460 -0.012 0.000 1.248 138 W HN 0.727 nan 8.180 nan 0.000 0.546 139 D N 1.383 121.946 120.400 0.271 0.000 2.149 139 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 139 D C 0.202 176.573 176.300 0.118 0.000 0.990 139 D CA 1.323 55.422 54.000 0.166 0.000 0.839 139 D CB 0.126 41.012 40.800 0.143 0.000 0.948 139 D HN 0.121 nan 8.370 nan 0.000 0.460 140 S N -0.524 115.257 115.700 0.136 0.000 2.571 140 S HA 0.506 4.976 4.470 -0.000 0.000 0.284 140 S C -0.577 174.012 174.600 -0.017 0.000 1.128 140 S CA -0.802 57.383 58.200 -0.025 0.000 0.970 140 S CB 3.002 66.152 63.200 -0.083 0.000 1.039 140 S HN -0.183 nan 8.310 nan 0.000 0.485 141 V N 3.643 123.460 119.914 -0.162 0.000 2.495 141 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 141 V C -1.584 174.400 176.094 -0.183 0.000 1.031 141 V CA -0.687 61.518 62.300 -0.159 0.000 0.871 141 V CB 1.160 32.763 31.823 -0.368 0.000 0.988 141 V HN 0.856 nan 8.190 nan 0.000 0.432 142 Y N 5.382 125.733 120.300 0.085 0.000 2.334 142 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 142 Y C -0.131 176.012 175.900 0.405 0.000 0.960 142 Y CA -0.966 57.274 58.100 0.233 0.000 1.164 142 Y CB 1.038 39.732 38.460 0.390 0.000 1.155 142 Y HN 0.711 nan 8.280 nan 0.000 0.478 143 Y N 0.387 120.864 120.300 0.296 0.000 2.562 143 Y HA 0.717 5.267 4.550 -0.000 0.000 0.343 143 Y C -0.693 174.936 175.900 -0.452 0.000 1.025 143 Y CA -2.243 55.847 58.100 -0.017 0.000 1.082 143 Y CB 1.427 39.876 38.460 -0.018 0.000 1.264 143 Y HN 0.534 nan 8.280 nan 0.000 0.478 144 M N 4.083 123.158 119.600 -0.874 0.000 2.180 144 M HA 0.302 4.782 4.480 -0.000 0.000 0.358 144 M C -0.149 175.988 176.300 -0.272 0.000 1.233 144 M CA -0.346 54.294 55.300 -1.099 0.000 1.114 144 M CB 0.985 32.818 32.600 -1.279 0.000 1.594 144 M HN 1.068 nan 8.290 nan 0.000 0.467 145 T N 0.310 114.739 114.554 -0.208 0.000 2.788 145 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 145 T C 0.686 175.358 174.700 -0.046 0.000 1.007 145 T CA -0.740 61.365 62.100 0.008 0.000 1.005 145 T CB 0.620 69.502 68.868 0.025 0.000 1.012 145 T HN 0.648 nan 8.240 nan 0.000 0.530 146 D N 0.987 121.384 120.400 -0.005 0.000 2.182 146 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 146 D C 2.127 178.416 176.300 -0.019 0.000 0.986 146 D CA 1.622 55.609 54.000 -0.021 0.000 0.847 146 D CB -0.690 40.104 40.800 -0.011 0.000 0.942 146 D HN 0.774 nan 8.370 nan 0.000 0.467 147 A N -0.284 122.531 122.820 -0.007 0.000 2.239 147 A HA 0.333 4.653 4.320 -0.000 0.000 0.209 147 A C 1.824 179.405 177.584 -0.005 0.000 1.171 147 A CA 1.242 53.279 52.037 0.000 0.000 0.768 147 A CB -0.303 18.706 19.000 0.014 0.000 0.790 147 A HN 0.285 nan 8.150 nan 0.000 0.478 148 G N -0.928 107.849 108.800 -0.038 0.000 2.141 148 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 148 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 148 G C 0.444 175.336 174.900 -0.014 0.000 0.982 148 G CA 0.895 45.975 45.100 -0.033 0.000 0.662 148 G HN 1.498 nan 8.290 nan 0.000 0.527 149 T N -2.559 111.969 114.554 -0.043 0.000 2.934 149 T HA 0.618 4.968 4.350 -0.000 0.000 0.283 149 T C -0.267 174.379 174.700 -0.090 0.000 1.005 149 T CA -0.736 61.391 62.100 0.045 0.000 1.041 149 T CB 1.735 70.641 68.868 0.062 0.000 1.042 149 T HN 0.380 nan 8.240 nan 0.000 0.505 150 W N 1.184 122.512 121.300 0.047 0.000 2.391 150 W HA 0.537 5.197 4.660 -0.000 0.000 0.311 150 W C -0.199 176.335 176.519 0.025 0.000 1.087 150 W CA -0.417 56.950 57.345 0.038 0.000 1.209 150 W CB 1.143 30.675 29.460 0.120 0.000 1.273 150 W HN 0.626 nan 8.180 nan 0.000 0.482 151 D N 1.912 122.218 120.400 -0.157 0.000 2.350 151 D HA 0.310 4.950 4.640 -0.000 0.000 0.238 151 D C -0.990 175.084 176.300 -0.378 0.000 0.989 151 D CA -0.842 53.023 54.000 -0.226 0.000 0.921 151 D CB 2.264 42.817 40.800 -0.412 0.000 1.297 151 D HN 0.207 nan 8.370 nan 0.000 0.490 152 K N 0.379 120.547 120.400 -0.386 0.000 2.292 152 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 152 K C -1.051 175.385 176.600 -0.273 0.000 0.940 152 K CA -0.345 55.560 56.287 -0.637 0.000 0.811 152 K CB 1.713 33.490 32.500 -1.204 0.000 1.120 152 K HN 0.364 nan 8.250 nan 0.000 0.428 153 T N 1.240 115.682 114.554 -0.185 0.000 2.816 153 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 153 T C -1.543 173.144 174.700 -0.022 0.000 1.230 153 T CA -0.515 61.587 62.100 0.002 0.000 1.007 153 T CB 1.423 70.426 68.868 0.226 0.000 1.289 153 T HN 0.694 nan 8.240 nan 0.000 0.508 154 A N 1.312 124.148 122.820 0.026 0.000 2.269 154 A HA 0.733 5.053 4.320 -0.000 0.000 0.319 154 A C 0.302 177.913 177.584 0.046 0.000 1.110 154 A CA -0.430 51.624 52.037 0.028 0.000 0.847 154 A CB 0.556 19.570 19.000 0.023 0.000 1.161 154 A HN 0.784 nan 8.150 nan 0.000 0.497 155 T N 0.584 115.168 114.554 0.049 0.000 2.910 155 T HA 0.419 4.769 4.350 -0.000 0.000 0.293 155 T C -0.354 174.231 174.700 -0.192 0.000 1.015 155 T CA 0.166 62.273 62.100 0.012 0.000 1.094 155 T CB 0.086 69.023 68.868 0.115 0.000 0.968 155 T HN 0.647 nan 8.240 nan 0.000 0.521 156 C N 3.131 122.130 119.300 -0.502 0.000 2.417 156 C HA 0.688 5.148 4.460 -0.000 0.000 0.324 156 C C 0.272 174.909 174.990 -0.588 0.000 1.240 156 C CA -0.945 57.679 59.018 -0.656 0.000 1.632 156 C CB 0.700 27.763 27.740 -1.128 0.000 2.241 156 C HN 0.658 nan 8.230 nan 0.000 0.499 157 V N 3.340 123.081 119.914 -0.288 0.000 2.617 157 V HA 0.839 4.959 4.120 -0.000 0.000 0.298 157 V C 0.220 176.380 176.094 0.109 0.000 1.048 157 V CA 0.022 62.245 62.300 -0.128 0.000 0.964 157 V CB 1.703 33.409 31.823 -0.194 0.000 1.004 157 V HN 1.127 nan 8.190 nan 0.000 0.466 158 S N 0.678 116.525 115.700 0.244 0.000 2.643 158 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 158 S C 0.572 175.454 174.600 0.470 0.000 1.166 158 S CA -0.493 57.918 58.200 0.352 0.000 0.815 158 S CB 1.208 64.651 63.200 0.405 0.000 1.139 158 S HN 0.805 nan 8.310 nan 0.000 0.472 159 H N 0.763 120.058 119.070 0.376 0.000 2.421 159 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 159 H C 2.069 177.828 175.328 0.719 0.000 1.087 159 H CA 1.898 58.249 56.048 0.505 0.000 1.330 159 H CB 0.027 29.944 29.762 0.258 0.000 1.388 159 H HN 0.678 nan 8.280 nan 0.000 0.526 160 R N 0.358 121.096 120.500 0.396 0.000 2.075 160 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 160 R C 0.588 176.784 176.300 -0.173 0.000 1.126 160 R CA 1.174 57.362 56.100 0.146 0.000 0.963 160 R CB 0.235 30.506 30.300 -0.049 0.000 0.858 160 R HN 0.450 nan 8.270 nan 0.000 0.435 161 G N -1.058 107.605 108.800 -0.228 0.000 2.367 161 G HA2 0.184 4.144 3.960 -0.000 0.000 0.272 161 G HA3 0.184 4.144 3.960 -0.000 0.000 0.272 161 G C -1.839 172.733 174.900 -0.547 0.000 1.271 161 G CA -0.868 43.586 45.100 -1.076 0.000 0.893 161 G HN 0.053 nan 8.290 nan 0.000 0.485 162 L N 1.276 122.086 121.223 -0.688 0.000 2.296 162 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 162 L C -0.326 176.084 176.870 -0.766 0.000 1.023 162 L CA -0.942 53.478 54.840 -0.700 0.000 0.812 162 L CB 1.332 42.829 42.059 -0.937 0.000 1.223 162 L HN 0.806 nan 8.230 nan 0.000 0.421 163 Y N 2.224 122.100 120.300 -0.707 0.000 2.644 163 Y HA 0.768 5.318 4.550 -0.000 0.000 0.338 163 Y C -1.216 174.632 175.900 -0.088 0.000 1.119 163 Y CA -1.549 56.175 58.100 -0.626 0.000 1.060 163 Y CB 1.442 39.003 38.460 -1.499 0.000 1.294 163 Y HN 0.468 nan 8.280 nan 0.000 0.472 164 Y N -1.120 119.173 120.300 -0.012 0.000 2.581 164 Y HA 0.777 5.327 4.550 -0.000 0.000 0.345 164 Y C -1.856 174.065 175.900 0.035 0.000 1.036 164 Y CA -1.955 56.126 58.100 -0.031 0.000 1.042 164 Y CB 1.378 39.860 38.460 0.037 0.000 1.289 164 Y HN 0.514 nan 8.280 nan 0.000 0.471 165 V N 3.062 123.018 119.914 0.069 0.000 2.368 165 V HA 0.254 4.374 4.120 -0.000 0.000 0.266 165 V C -0.181 175.871 176.094 -0.070 0.000 1.045 165 V CA -0.613 61.684 62.300 -0.005 0.000 0.899 165 V CB 0.636 32.506 31.823 0.078 0.000 1.006 165 V HN 0.732 nan 8.190 nan 0.000 0.470 166 K N 4.679 124.909 120.400 -0.283 0.000 2.334 166 K HA 0.313 4.633 4.320 -0.000 0.000 0.265 166 K C 0.217 176.759 176.600 -0.098 0.000 1.039 166 K CA -0.359 55.632 56.287 -0.493 0.000 0.920 166 K CB 0.370 32.450 32.500 -0.699 0.000 1.160 166 K HN 0.782 nan 8.250 nan 0.000 0.451 167 E N 2.819 123.080 120.200 0.102 0.000 2.199 167 E HA -0.284 4.066 4.350 -0.000 0.000 0.208 167 E C 0.501 177.206 176.600 0.175 0.000 1.310 167 E CA 0.613 57.126 56.400 0.189 0.000 0.709 167 E CB -1.447 28.371 29.700 0.196 0.000 1.127 167 E HN 1.180 nan 8.360 nan 0.000 0.354 168 G N -0.800 108.047 108.800 0.078 0.000 2.199 168 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.254 168 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.254 168 G C -0.236 174.542 174.900 -0.204 0.000 0.982 168 G CA 0.375 45.435 45.100 -0.067 0.000 0.632 168 G HN 0.344 nan 8.290 nan 0.000 0.529 169 Y N 1.355 121.605 120.300 -0.083 0.000 2.334 169 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 169 Y C 0.378 176.176 175.900 -0.169 0.000 0.960 169 Y CA -1.303 56.729 58.100 -0.113 0.000 1.164 169 Y CB 1.066 39.452 38.460 -0.123 0.000 1.155 169 Y HN 0.023 nan 8.280 nan 0.000 0.478 170 N N 2.578 121.261 118.700 -0.029 0.000 2.365 170 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 170 N C -0.598 174.822 175.510 -0.150 0.000 1.288 170 N CA 0.503 53.473 53.050 -0.133 0.000 0.869 170 N CB 0.487 38.796 38.487 -0.296 0.000 1.071 170 N HN 0.526 nan 8.380 nan 0.000 0.480 171 T N 3.505 117.873 114.554 -0.310 0.000 2.934 171 T HA 0.317 4.667 4.350 -0.000 0.000 0.328 171 T C -0.126 174.426 174.700 -0.247 0.000 1.068 171 T CA -0.455 61.439 62.100 -0.343 0.000 1.018 171 T CB -0.057 68.368 68.868 -0.739 0.000 1.009 171 T HN 0.148 nan 8.240 nan 0.000 0.471 172 F N 3.315 123.205 119.950 -0.101 0.000 2.427 172 F HA 0.281 4.808 4.527 -0.000 0.000 0.352 172 F C 1.141 176.948 175.800 0.013 0.000 1.100 172 F CA -0.653 57.302 58.000 -0.075 0.000 1.191 172 F CB 0.594 39.491 39.000 -0.171 0.000 1.128 172 F HN 0.689 nan 8.300 nan 0.000 0.533 173 Y N 1.241 121.625 120.300 0.140 0.000 2.430 173 Y HA 0.526 5.076 4.550 -0.000 0.000 0.248 173 Y C -0.262 175.680 175.900 0.069 0.000 1.108 173 Y CA -0.506 57.671 58.100 0.129 0.000 1.264 173 Y CB 0.187 38.767 38.460 0.199 0.000 1.172 173 Y HN 0.103 nan 8.280 nan 0.000 0.520 174 I N 2.469 122.863 120.570 -0.293 0.000 2.498 174 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 174 I C -0.868 175.009 176.117 -0.401 0.000 1.032 174 I CA -1.162 59.951 61.300 -0.312 0.000 1.073 174 I CB 1.991 39.701 38.000 -0.483 0.000 1.251 174 I HN 0.118 nan 8.210 nan 0.000 0.426 175 E N 5.864 125.873 120.200 -0.318 0.000 2.092 175 E HA 0.311 4.661 4.350 -0.000 0.000 0.271 175 E C 0.470 176.846 176.600 -0.373 0.000 0.919 175 E CA -0.392 55.781 56.400 -0.378 0.000 0.760 175 E CB 1.360 30.899 29.700 -0.268 0.000 1.106 175 E HN 0.464 nan 8.360 nan 0.000 0.408 176 F N 1.629 121.287 119.950 -0.487 0.000 2.269 176 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 176 F C 2.535 177.659 175.800 -1.127 0.000 1.082 176 F CA 0.612 58.106 58.000 -0.842 0.000 1.360 176 F CB 0.180 38.514 39.000 -1.110 0.000 1.041 176 F HN 0.347 nan 8.300 nan 0.000 0.512 177 K N 0.493 120.459 120.400 -0.723 0.000 2.002 177 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 177 K C 2.428 178.889 176.600 -0.230 0.000 1.048 177 K CA 1.628 57.645 56.287 -0.452 0.000 0.930 177 K CB -0.423 32.034 32.500 -0.072 0.000 0.714 177 K HN 0.108 nan 8.250 nan 0.000 0.438 178 S N 0.566 116.150 115.700 -0.193 0.000 2.383 178 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 178 S C 1.704 176.218 174.600 -0.143 0.000 1.030 178 S CA 1.351 59.467 58.200 -0.140 0.000 1.002 178 S CB -0.241 62.886 63.200 -0.122 0.000 0.829 178 S HN 0.343 nan 8.310 nan 0.000 0.467 179 E N 0.412 120.543 120.200 -0.115 0.000 2.107 179 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 179 E C 2.431 178.943 176.600 -0.146 0.000 0.982 179 E CA 0.984 57.380 56.400 -0.007 0.000 0.809 179 E CB -0.989 28.873 29.700 0.270 0.000 0.756 179 E HN 0.704 nan 8.360 nan 0.000 0.459 180 C N 1.635 120.876 119.300 -0.099 0.000 2.432 180 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 180 C C 2.242 177.163 174.990 -0.115 0.000 1.249 180 C CA 0.830 59.825 59.018 -0.039 0.000 1.725 180 C CB -0.803 27.084 27.740 0.245 0.000 2.028 180 C HN 0.377 nan 8.230 nan 0.000 0.477 181 E N -0.073 120.073 120.200 -0.090 0.000 2.428 181 E HA -0.081 4.269 4.350 -0.000 0.000 0.199 181 E C 1.442 177.934 176.600 -0.180 0.000 1.172 181 E CA 0.312 56.659 56.400 -0.087 0.000 0.941 181 E CB -0.115 29.551 29.700 -0.057 0.000 1.001 181 E HN 0.632 nan 8.360 nan 0.000 0.501 182 K N -1.024 119.189 120.400 -0.313 0.000 2.601 182 K HA 0.029 4.349 4.320 -0.000 0.000 0.214 182 K C 0.099 176.282 176.600 -0.694 0.000 1.628 182 K CA 0.021 56.009 56.287 -0.498 0.000 1.036 182 K CB 0.563 32.694 32.500 -0.615 0.000 1.352 182 K HN 0.165 nan 8.250 nan 0.000 0.607 183 Y N -1.566 118.485 120.300 -0.414 0.000 2.499 183 Y HA 0.250 4.800 4.550 -0.000 0.000 0.253 183 Y C 1.523 177.230 175.900 -0.322 0.000 1.105 183 Y CA 0.158 57.964 58.100 -0.490 0.000 1.240 183 Y CB 1.990 39.857 38.460 -0.987 0.000 1.289 183 Y HN 0.130 nan 8.280 nan 0.000 0.534 184 G N -1.014 107.724 108.800 -0.104 0.000 2.803 184 G HA2 0.043 4.003 3.960 -0.000 0.000 0.212 184 G HA3 0.043 4.003 3.960 -0.000 0.000 0.212 184 G C -0.254 174.679 174.900 0.054 0.000 1.407 184 G CA -0.172 44.957 45.100 0.048 0.000 0.624 184 G HN 0.126 nan 8.290 nan 0.000 1.024 185 N N 0.912 119.648 118.700 0.059 0.000 2.688 185 N HA -0.173 4.567 4.740 -0.000 0.000 0.261 185 N C 0.668 176.233 175.510 0.091 0.000 1.116 185 N CA 1.050 54.138 53.050 0.062 0.000 0.689 185 N CB -1.271 37.228 38.487 0.019 0.000 0.882 185 N HN 0.699 nan 8.380 nan 0.000 0.554 186 T N -4.582 110.054 114.554 0.136 0.000 3.028 186 T HA 0.394 4.744 4.350 -0.000 0.000 0.262 186 T C 1.212 175.999 174.700 0.144 0.000 0.916 186 T CA 0.963 63.137 62.100 0.123 0.000 0.873 186 T CB 1.128 70.068 68.868 0.120 0.000 1.232 186 T HN 0.823 nan 8.240 nan 0.000 0.529 187 G N 1.970 110.902 108.800 0.220 0.000 2.175 187 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 187 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 187 G C 0.164 175.221 174.900 0.263 0.000 0.982 187 G CA 0.246 45.510 45.100 0.272 0.000 0.641 187 G HN 1.311 nan 8.290 nan 0.000 0.527 188 T N -1.407 113.305 114.554 0.262 0.000 2.794 188 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 188 T C -0.456 174.471 174.700 0.378 0.000 0.987 188 T CA -0.109 62.092 62.100 0.169 0.000 0.993 188 T CB 1.756 70.684 68.868 0.101 0.000 0.939 188 T HN 1.558 nan 8.240 nan 0.000 0.449 189 W N 1.233 122.645 121.300 0.186 0.000 3.167 189 W HA 0.763 5.423 4.660 -0.000 0.000 0.324 189 W C -1.503 175.068 176.519 0.087 0.000 1.230 189 W CA -1.089 56.309 57.345 0.088 0.000 1.184 189 W CB 1.211 30.688 29.460 0.028 0.000 1.414 189 W HN 0.814 nan 8.180 nan 0.000 0.551 190 E N 1.954 122.294 120.200 0.233 0.000 2.199 190 E HA 0.557 4.907 4.350 -0.000 0.000 0.265 190 E C -1.592 175.187 176.600 0.299 0.000 0.882 190 E CA -0.946 55.603 56.400 0.248 0.000 0.759 190 E CB 2.167 32.027 29.700 0.267 0.000 1.148 190 E HN 0.460 nan 8.360 nan 0.000 0.412 191 V N 4.899 124.999 119.914 0.310 0.000 2.370 191 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 191 V C -0.380 175.937 176.094 0.371 0.000 1.029 191 V CA -0.573 61.858 62.300 0.220 0.000 0.870 191 V CB 1.162 33.082 31.823 0.163 0.000 0.984 191 V HN 0.703 nan 8.190 nan 0.000 0.451 192 H N 5.477 124.630 119.070 0.139 0.000 2.661 192 H HA 0.490 5.046 4.556 -0.000 0.000 0.290 192 H C -0.895 174.578 175.328 0.243 0.000 1.082 192 H CA -0.129 56.032 56.048 0.188 0.000 1.234 192 H CB 1.411 31.319 29.762 0.243 0.000 1.387 192 H HN 0.659 nan 8.280 nan 0.000 0.476 193 F N 0.000 120.020 119.950 0.116 0.000 2.286 193 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 193 F CA 0.000 58.049 58.000 0.082 0.000 1.383 193 F CB 0.000 39.053 39.000 0.088 0.000 1.145 193 F HN 0.000 nan 8.300 nan 0.000 0.574