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 1sxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLA LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 c N 1.912 120.502 118.600 -0.018 0.000 2.463 2 c HA 0.676 5.246 4.570 0.001 0.000 0.380 2 c C 1.842 175.961 174.090 0.049 0.000 1.264 2 c CA 0.528 56.868 56.329 0.017 0.000 2.161 2 c CB 0.405 42.937 42.510 0.036 0.000 2.515 2 c HN 1.119 nan 8.230 nan 0.000 0.565 3 T N -2.055 112.532 114.554 0.054 0.000 2.986 3 T HA 0.172 4.522 4.350 0.001 0.000 0.264 3 T C 0.110 174.831 174.700 0.034 0.000 0.964 3 T CA -0.042 62.085 62.100 0.044 0.000 0.895 3 T CB 0.131 69.023 68.868 0.040 0.000 1.163 3 T HN 0.520 nan 8.240 nan 0.000 0.517 4 K N 3.032 123.446 120.400 0.023 0.000 2.206 4 K HA 0.448 4.768 4.320 0.001 0.000 0.264 4 K C -1.000 175.508 176.600 -0.152 0.000 0.967 4 K CA -0.612 55.641 56.287 -0.058 0.000 0.844 4 K CB 1.524 33.974 32.500 -0.082 0.000 1.099 4 K HN 0.111 nan 8.250 nan 0.000 0.441 5 N N 2.053 120.689 118.700 -0.106 0.000 2.602 5 N HA 0.124 4.865 4.740 0.001 0.000 0.238 5 N C -0.926 174.491 175.510 -0.155 0.000 1.084 5 N CA -0.225 52.756 53.050 -0.114 0.000 0.952 5 N CB 0.331 38.786 38.487 -0.053 0.000 1.244 5 N HN 0.583 nan 8.380 nan 0.000 0.512 6 A N 4.019 126.668 122.820 -0.286 0.000 2.477 6 A HA 0.298 4.618 4.320 0.001 0.000 0.246 6 A C 0.269 177.781 177.584 -0.120 0.000 1.078 6 A CA -0.270 51.632 52.037 -0.224 0.000 0.770 6 A CB 0.101 18.889 19.000 -0.355 0.000 1.011 6 A HN 0.596 nan 8.150 nan 0.000 0.494 7 I N 2.170 122.698 120.570 -0.070 0.000 2.342 7 I HA 0.333 4.503 4.170 0.001 0.000 0.291 7 I C 1.046 177.121 176.117 -0.069 0.000 1.010 7 I CA -0.198 61.067 61.300 -0.057 0.000 1.308 7 I CB 0.417 38.399 38.000 -0.030 0.000 1.400 7 I HN 0.735 nan 8.210 nan 0.000 0.488 8 A N 6.345 129.108 122.820 -0.096 0.000 2.425 8 A HA 0.119 4.440 4.320 0.001 0.000 0.242 8 A C 0.515 178.054 177.584 -0.074 0.000 1.077 8 A CA -0.295 51.657 52.037 -0.142 0.000 0.781 8 A CB 0.161 19.051 19.000 -0.183 0.000 1.020 8 A HN 0.790 nan 8.150 nan 0.000 0.494 9 Q N 0.762 120.510 119.800 -0.087 0.000 2.286 9 Q HA 0.058 4.398 4.340 0.001 0.000 0.290 9 Q C -0.363 175.681 176.000 0.074 0.000 1.049 9 Q CA 0.378 56.195 55.803 0.022 0.000 0.923 9 Q CB 0.212 28.975 28.738 0.041 0.000 1.183 9 Q HN 0.713 nan 8.270 nan 0.000 0.383 10 T N 3.464 118.063 114.554 0.075 0.000 2.867 10 T HA 0.220 4.571 4.350 0.001 0.000 0.297 10 T C 0.857 175.617 174.700 0.101 0.000 0.989 10 T CA 0.780 62.926 62.100 0.077 0.000 1.159 10 T CB 0.312 69.217 68.868 0.061 0.000 0.928 10 T HN 0.939 nan 8.240 nan 0.000 0.538 11 G N 3.081 111.944 108.800 0.106 0.000 2.198 11 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 11 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 11 G C 0.080 175.062 174.900 0.136 0.000 1.025 11 G CA -0.228 44.932 45.100 0.101 0.000 0.769 11 G HN 0.788 nan 8.290 nan 0.000 0.507 12 F N 1.211 121.174 119.950 0.022 0.000 2.623 12 F HA 0.297 4.825 4.527 0.001 0.000 0.386 12 F C 0.518 176.361 175.800 0.071 0.000 1.068 12 F CA -0.556 57.461 58.000 0.028 0.000 1.265 12 F CB 0.572 39.592 39.000 0.033 0.000 1.026 12 F HN 0.139 nan 8.300 nan 0.000 0.568 13 N N 6.196 124.560 118.700 -0.560 0.000 2.678 13 N HA 0.060 4.801 4.740 0.001 0.000 0.231 13 N C 0.804 175.858 175.510 -0.759 0.000 1.038 13 N CA -0.232 52.542 53.050 -0.459 0.000 0.932 13 N CB 0.619 38.995 38.487 -0.184 0.000 1.176 13 N HN 0.830 nan 8.380 nan 0.000 0.511 14 K N 1.917 121.934 120.400 -0.637 0.000 2.057 14 K HA -0.101 4.220 4.320 0.001 0.000 0.207 14 K C 0.240 176.917 176.600 0.129 0.000 1.049 14 K CA 1.138 57.277 56.287 -0.248 0.000 0.931 14 K CB 0.119 32.706 32.500 0.144 0.000 0.714 14 K HN 0.140 nan 8.250 nan 0.000 0.440 15 D N 1.234 121.663 120.400 0.049 0.000 2.178 15 D HA -0.070 4.571 4.640 0.001 0.000 0.202 15 D C 1.731 178.088 176.300 0.096 0.000 0.974 15 D CA 1.077 55.137 54.000 0.100 0.000 0.841 15 D CB 0.043 40.870 40.800 0.045 0.000 0.953 15 D HN 0.320 nan 8.370 nan 0.000 0.478 16 K N -0.533 119.894 120.400 0.044 0.000 2.062 16 K HA -0.132 4.188 4.320 0.001 0.000 0.205 16 K C 2.105 178.777 176.600 0.120 0.000 1.051 16 K CA 0.582 56.901 56.287 0.052 0.000 0.941 16 K CB -0.162 32.357 32.500 0.032 0.000 0.719 16 K HN 0.185 nan 8.250 nan 0.000 0.440 17 Y N 0.305 120.644 120.300 0.065 0.000 2.163 17 Y HA -0.122 4.429 4.550 0.002 0.000 0.288 17 Y C 0.671 176.606 175.900 0.059 0.000 1.136 17 Y CA 1.293 59.492 58.100 0.166 0.000 1.147 17 Y CB 0.129 38.678 38.460 0.149 0.000 0.987 17 Y HN -0.140 nan 8.280 nan 0.000 0.509 18 F N 2.033 122.164 119.950 0.301 0.000 2.752 18 F HA 0.157 4.684 4.527 0.000 0.000 0.332 18 F C 0.839 176.672 175.800 0.055 0.000 1.188 18 F CA -0.441 57.663 58.000 0.174 0.000 1.296 18 F CB -0.560 38.548 39.000 0.180 0.000 1.526 18 F HN 0.234 nan 8.300 nan 0.000 0.576 19 N N -0.126 118.626 118.700 0.087 0.000 2.280 19 N HA 0.157 4.897 4.740 0.001 0.000 0.192 19 N C 1.481 176.981 175.510 -0.017 0.000 1.109 19 N CA 0.657 53.719 53.050 0.021 0.000 0.855 19 N CB 0.450 38.914 38.487 -0.038 0.000 0.974 19 N HN 0.445 nan 8.380 nan 0.000 0.482 20 G N -0.345 108.449 108.800 -0.010 0.000 2.175 20 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 20 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 20 G C -0.331 174.511 174.900 -0.097 0.000 0.982 20 G CA 0.288 45.371 45.100 -0.028 0.000 0.641 20 G HN 0.604 nan 8.290 nan 0.000 0.527 21 D N -0.414 119.875 120.400 -0.185 0.000 2.466 21 D HA 0.604 5.245 4.640 0.001 0.000 0.262 21 D C 0.660 176.745 176.300 -0.359 0.000 1.177 21 D CA -0.331 53.504 54.000 -0.276 0.000 1.035 21 D CB 1.501 42.091 40.800 -0.350 0.000 1.105 21 D HN 0.188 nan 8.370 nan 0.000 0.551 22 V N 1.169 120.829 119.914 -0.422 0.000 2.539 22 V HA 0.355 4.475 4.120 0.001 0.000 0.292 22 V C -0.597 175.084 176.094 -0.688 0.000 1.045 22 V CA -0.462 61.548 62.300 -0.484 0.000 0.945 22 V CB 1.201 32.723 31.823 -0.501 0.000 0.993 22 V HN 0.463 nan 8.190 nan 0.000 0.464 23 W N 2.990 123.993 121.300 -0.495 0.000 2.587 23 W HA 0.632 5.293 4.660 0.002 0.000 0.324 23 W C -0.954 175.254 176.519 -0.517 0.000 1.040 23 W CA -0.529 56.578 57.345 -0.396 0.000 1.222 23 W CB 1.405 30.741 29.460 -0.206 0.000 1.381 23 W HN 0.446 nan 8.180 nan 0.000 0.483 24 Y N 1.793 122.178 120.300 0.141 0.000 2.342 24 Y HA 0.446 4.997 4.550 0.001 0.000 0.334 24 Y C 0.346 176.302 175.900 0.093 0.000 1.067 24 Y CA -1.274 56.805 58.100 -0.034 0.000 1.128 24 Y CB 0.783 39.153 38.460 -0.149 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.086 123.130 119.914 0.216 0.000 2.470 25 V HA 0.023 4.144 4.120 0.001 0.000 0.276 25 V C 0.899 177.160 176.094 0.278 0.000 1.040 25 V CA 0.625 63.068 62.300 0.238 0.000 1.008 25 V CB 0.574 32.519 31.823 0.203 0.000 0.990 25 V HN 1.087 nan 8.190 nan 0.000 0.477 26 T N 0.361 115.081 114.554 0.277 0.000 3.040 26 T HA 0.206 4.556 4.350 0.001 0.000 0.252 26 T C 0.176 175.039 174.700 0.272 0.000 1.064 26 T CA 0.140 62.393 62.100 0.255 0.000 1.110 26 T CB 0.161 69.159 68.868 0.218 0.000 0.921 26 T HN 0.646 nan 8.240 nan 0.000 0.480 27 D N -0.068 120.530 120.400 0.330 0.000 2.736 27 D HA 0.547 5.187 4.640 0.001 0.000 0.223 27 D C -1.634 174.956 176.300 0.484 0.000 1.231 27 D CA -0.847 53.344 54.000 0.318 0.000 0.818 27 D CB 1.598 42.594 40.800 0.327 0.000 1.587 27 D HN 0.472 nan 8.370 nan 0.000 0.463 28 Y N -0.261 120.213 120.300 0.290 0.000 2.588 28 Y HA 0.812 5.363 4.550 0.000 0.000 0.343 28 Y C -1.980 173.771 175.900 -0.249 0.000 1.065 28 Y CA -1.511 56.661 58.100 0.119 0.000 1.038 28 Y CB 1.241 39.725 38.460 0.040 0.000 1.297 28 Y HN 0.368 nan 8.280 nan 0.000 0.467 29 L N 2.911 123.926 121.223 -0.348 0.000 2.446 29 L HA 0.893 5.234 4.340 0.001 0.000 0.268 29 L C -1.077 175.721 176.870 -0.120 0.000 0.975 29 L CA -0.671 53.851 54.840 -0.530 0.000 0.848 29 L CB 1.401 42.702 42.059 -1.263 0.000 1.225 29 L HN 0.974 nan 8.230 nan 0.000 0.410 30 A N 5.172 127.971 122.820 -0.036 0.000 2.276 30 A HA 0.483 4.803 4.320 0.001 0.000 0.300 30 A C 0.879 178.442 177.584 -0.035 0.000 1.235 30 A CA -0.475 51.541 52.037 -0.034 0.000 0.867 30 A CB 0.435 19.421 19.000 -0.024 0.000 1.137 30 A HN 0.922 nan 8.150 nan 0.000 0.527 31 L N 1.224 122.439 121.223 -0.014 0.000 2.141 31 L HA -0.070 4.271 4.340 0.001 0.000 0.209 31 L C 0.658 177.520 176.870 -0.014 0.000 1.094 31 L CA 1.084 55.928 54.840 0.007 0.000 0.763 31 L CB -0.167 41.923 42.059 0.050 0.000 0.908 31 L HN 0.712 nan 8.230 nan 0.000 0.437 32 E N 1.052 121.234 120.200 -0.031 0.000 1.986 32 E HA 0.095 4.446 4.350 0.001 0.000 0.264 32 E C -1.574 175.004 176.600 -0.036 0.000 1.023 32 E CA -1.690 54.691 56.400 -0.033 0.000 0.834 32 E CB 0.830 30.505 29.700 -0.042 0.000 1.111 32 E HN 0.128 nan 8.360 nan 0.000 0.417 33 P HA -0.203 nan 4.420 nan 0.000 0.215 33 P C 0.318 177.605 177.300 -0.023 0.000 1.157 33 P CA 1.221 64.305 63.100 -0.026 0.000 0.874 33 P CB 0.256 31.941 31.700 -0.025 0.000 0.790 34 D N -0.591 119.793 120.400 -0.026 0.000 2.358 34 D HA -0.067 4.574 4.640 0.001 0.000 0.241 34 D C 1.272 177.546 176.300 -0.043 0.000 1.094 34 D CA 0.446 54.430 54.000 -0.027 0.000 0.907 34 D CB -0.715 40.070 40.800 -0.024 0.000 0.893 34 D HN 0.141 nan 8.370 nan 0.000 0.528 35 D N -0.054 120.313 120.400 -0.055 0.000 2.183 35 D HA -0.067 4.573 4.640 0.001 0.000 0.203 35 D C 0.781 177.014 176.300 -0.112 0.000 0.969 35 D CA 0.648 54.599 54.000 -0.082 0.000 0.842 35 D CB 0.609 41.353 40.800 -0.093 0.000 0.957 35 D HN 0.178 nan 8.370 nan 0.000 0.484 36 V N -3.017 116.831 119.914 -0.110 0.000 3.078 36 V HA 0.645 4.766 4.120 0.001 0.000 0.311 36 V C -2.743 173.297 176.094 -0.090 0.000 1.138 36 V CA -2.063 60.127 62.300 -0.182 0.000 1.007 36 V CB 1.485 33.118 31.823 -0.316 0.000 1.045 36 V HN -0.278 nan 8.190 nan 0.000 0.432 37 P HA 0.349 nan 4.420 nan 0.000 0.270 37 P C 0.045 177.426 177.300 0.135 0.000 1.223 37 P CA -0.255 62.873 63.100 0.047 0.000 0.785 37 P CB 0.468 32.254 31.700 0.144 0.000 0.923 38 K N 0.369 120.849 120.400 0.133 0.000 2.365 38 K HA 0.056 4.377 4.320 0.001 0.000 0.197 38 K C 0.354 177.075 176.600 0.202 0.000 1.042 38 K CA 0.700 57.077 56.287 0.151 0.000 0.987 38 K CB 0.160 32.701 32.500 0.069 0.000 0.779 38 K HN 0.273 nan 8.250 nan 0.000 0.484 39 R N 0.377 121.000 120.500 0.204 0.000 2.439 39 R HA 0.375 4.715 4.340 0.001 0.000 0.310 39 R C -1.435 175.020 176.300 0.259 0.000 0.955 39 R CA -0.642 55.578 56.100 0.200 0.000 0.853 39 R CB 1.030 31.386 30.300 0.094 0.000 1.171 39 R HN -0.025 nan 8.270 nan 0.000 0.449 40 Y N 0.052 120.418 120.300 0.110 0.000 2.641 40 Y HA 0.416 4.967 4.550 0.001 0.000 0.333 40 Y C -1.213 174.720 175.900 0.055 0.000 1.174 40 Y CA -0.495 57.602 58.100 -0.005 0.000 1.057 40 Y CB 1.852 40.209 38.460 -0.170 0.000 1.322 40 Y HN 0.637 nan 8.280 nan 0.000 0.457 41 c N 2.325 120.809 118.600 -0.193 0.000 2.994 41 c HA 1.033 5.603 4.570 0.001 0.000 0.305 41 c C -0.821 173.279 174.090 0.016 0.000 1.251 41 c CA -0.512 55.859 56.329 0.070 0.000 1.478 41 c CB 1.186 43.776 42.510 0.133 0.000 1.922 41 c HN 0.949 nan 8.230 nan 0.000 0.472 42 A N 0.873 123.817 122.820 0.208 0.000 2.599 42 A HA 0.996 5.317 4.320 0.001 0.000 0.294 42 A C -1.235 176.434 177.584 0.142 0.000 1.055 42 A CA 0.250 52.317 52.037 0.050 0.000 0.683 42 A CB 1.025 19.905 19.000 -0.199 0.000 1.278 42 A HN 2.243 nan 8.150 nan 0.000 0.412 43 A N 0.204 123.084 122.820 0.101 0.000 2.602 43 A HA 0.956 5.276 4.320 0.001 0.000 0.290 43 A C -1.303 176.288 177.584 0.013 0.000 1.114 43 A CA 0.027 52.056 52.037 -0.013 0.000 0.683 43 A CB 1.097 19.980 19.000 -0.194 0.000 1.281 43 A HN 2.456 nan 8.150 nan 0.000 0.416 44 L N -2.240 118.968 121.223 -0.025 0.000 2.506 44 L HA 0.989 5.330 4.340 0.001 0.000 0.257 44 L C -0.454 176.418 176.870 0.003 0.000 0.964 44 L CA -0.801 54.059 54.840 0.033 0.000 0.836 44 L CB 1.789 43.886 42.059 0.063 0.000 1.384 44 L HN 1.392 nan 8.230 nan 0.000 0.410 45 A N 1.732 124.565 122.820 0.023 0.000 2.325 45 A HA 0.996 5.316 4.320 0.001 0.000 0.333 45 A C -0.315 177.304 177.584 0.059 0.000 1.155 45 A CA -0.067 51.969 52.037 -0.002 0.000 0.814 45 A CB 1.497 20.487 19.000 -0.016 0.000 1.206 45 A HN 1.510 nan 8.150 nan 0.000 0.482 46 A N 0.684 123.536 122.820 0.053 0.000 2.408 46 A HA 0.874 5.194 4.320 0.001 0.000 0.295 46 A C -0.141 177.571 177.584 0.213 0.000 1.040 46 A CA 0.140 52.273 52.037 0.159 0.000 0.707 46 A CB 1.300 20.301 19.000 0.003 0.000 1.235 46 A HN 2.386 nan 8.150 nan 0.000 0.418 47 G N -0.095 108.900 108.800 0.324 0.000 2.523 47 G HA2 0.564 4.524 3.960 0.001 0.000 0.291 47 G HA3 0.564 4.524 3.960 0.001 0.000 0.291 47 G C -1.017 173.971 174.900 0.147 0.000 1.450 47 G CA -0.355 44.881 45.100 0.226 0.000 0.790 47 G HN 0.719 nan 8.290 nan 0.000 0.496 48 T N 0.593 115.198 114.554 0.085 0.000 2.799 48 T HA 0.661 5.012 4.350 0.001 0.000 0.286 48 T C 0.116 174.829 174.700 0.022 0.000 0.973 48 T CA 0.363 62.476 62.100 0.022 0.000 1.035 48 T CB 1.362 70.234 68.868 0.007 0.000 0.932 48 T HN 1.272 nan 8.240 nan 0.000 0.469 49 A N 2.530 125.357 122.820 0.012 0.000 2.332 49 A HA 0.662 4.982 4.320 0.001 0.000 0.300 49 A C 0.616 178.202 177.584 0.005 0.000 1.153 49 A CA -0.687 51.356 52.037 0.011 0.000 0.764 49 A CB 0.784 19.794 19.000 0.017 0.000 1.174 49 A HN 0.968 nan 8.150 nan 0.000 0.467 50 S N 1.773 117.475 115.700 0.003 0.000 3.559 50 S HA -0.085 4.385 4.470 0.001 0.000 0.369 50 S C 1.544 176.143 174.600 -0.002 0.000 0.987 50 S CA 1.820 60.020 58.200 0.001 0.000 1.187 50 S CB -1.306 61.895 63.200 0.002 0.000 0.914 50 S HN 2.952 nan 8.310 nan 0.000 0.480 51 G N -0.175 108.622 108.800 -0.004 0.000 2.205 51 G HA2 -0.272 3.689 3.960 0.001 0.000 0.261 51 G HA3 -0.272 3.689 3.960 0.001 0.000 0.261 51 G C -0.173 174.716 174.900 -0.017 0.000 0.980 51 G CA 0.663 45.758 45.100 -0.009 0.000 0.632 51 G HN 0.705 nan 8.290 nan 0.000 0.533 52 K N 0.044 120.433 120.400 -0.018 0.000 2.182 52 K HA 0.627 4.948 4.320 0.001 0.000 0.262 52 K C -0.287 176.284 176.600 -0.049 0.000 0.957 52 K CA -1.160 55.110 56.287 -0.028 0.000 0.842 52 K CB 2.272 34.763 32.500 -0.014 0.000 1.099 52 K HN 0.184 nan 8.250 nan 0.000 0.438 53 L N 3.548 124.715 121.223 -0.094 0.000 2.361 53 L HA 0.176 4.517 4.340 0.001 0.000 0.278 53 L C -0.439 176.361 176.870 -0.116 0.000 1.113 53 L CA 0.695 55.424 54.840 -0.185 0.000 0.849 53 L CB 0.143 42.004 42.059 -0.330 0.000 1.155 53 L HN 0.324 nan 8.230 nan 0.000 0.452 54 K N 4.668 125.045 120.400 -0.039 0.000 2.435 54 K HA 0.577 4.898 4.320 0.001 0.000 0.251 54 K C -1.119 175.555 176.600 0.122 0.000 0.954 54 K CA -0.684 55.628 56.287 0.042 0.000 0.820 54 K CB 2.253 34.785 32.500 0.054 0.000 1.292 54 K HN 0.550 nan 8.250 nan 0.000 0.436 55 E N 0.385 120.658 120.200 0.122 0.000 2.317 55 E HA 0.619 4.969 4.350 0.001 0.000 0.270 55 E C -1.330 175.360 176.600 0.150 0.000 0.885 55 E CA -0.999 55.483 56.400 0.138 0.000 0.760 55 E CB 2.484 32.247 29.700 0.105 0.000 1.227 55 E HN 0.619 nan 8.360 nan 0.000 0.434 56 A N 3.344 126.247 122.820 0.139 0.000 2.331 56 A HA 0.693 5.013 4.320 0.001 0.000 0.320 56 A C -0.953 176.737 177.584 0.177 0.000 1.138 56 A CA -0.564 51.576 52.037 0.171 0.000 0.790 56 A CB 0.524 19.615 19.000 0.153 0.000 1.206 56 A HN 0.504 nan 8.150 nan 0.000 0.470 57 L N 1.478 122.834 121.223 0.222 0.000 2.333 57 L HA 0.616 4.957 4.340 0.001 0.000 0.269 57 L C -0.923 176.093 176.870 0.242 0.000 1.010 57 L CA -0.878 54.070 54.840 0.181 0.000 0.818 57 L CB 1.846 43.992 42.059 0.146 0.000 1.306 57 L HN 0.782 nan 8.230 nan 0.000 0.430 58 Y N 0.748 121.010 120.300 -0.062 0.000 2.406 58 Y HA 0.532 5.083 4.550 0.001 0.000 0.340 58 Y C -1.180 174.532 175.900 -0.313 0.000 0.975 58 Y CA -0.676 57.245 58.100 -0.299 0.000 1.056 58 Y CB 1.329 39.633 38.460 -0.260 0.000 1.210 58 Y HN 0.516 nan 8.280 nan 0.000 0.448 59 H N 4.827 123.203 119.070 -1.157 0.000 2.572 59 H HA 0.503 5.060 4.556 0.001 0.000 0.359 59 H C -1.941 172.593 175.328 -1.323 0.000 1.134 59 H CA -0.731 54.652 56.048 -1.109 0.000 1.187 59 H CB 1.827 30.771 29.762 -1.362 0.000 1.597 59 H HN 0.622 nan 8.280 nan 0.000 0.524 60 Y N 1.758 121.376 120.300 -1.137 0.000 2.401 60 Y HA 0.202 4.752 4.550 0.001 0.000 0.330 60 Y C -1.514 173.780 175.900 -1.011 0.000 1.071 60 Y CA -0.984 56.572 58.100 -0.906 0.000 1.049 60 Y CB 1.538 39.578 38.460 -0.699 0.000 1.239 60 Y HN 0.640 nan 8.280 nan 0.000 0.437 61 D N 8.457 128.155 120.400 -1.171 0.000 2.347 61 D HA 0.259 4.900 4.640 0.001 0.000 0.235 61 D C -1.982 173.729 176.300 -0.980 0.000 1.149 61 D CA -2.191 51.264 54.000 -0.908 0.000 0.850 61 D CB 2.134 42.714 40.800 -0.367 0.000 1.061 61 D HN 0.377 nan 8.370 nan 0.000 0.487 62 P HA -0.070 nan 4.420 nan 0.000 0.233 62 P C 0.855 178.015 177.300 -0.233 0.000 1.167 62 P CA 0.451 63.309 63.100 -0.405 0.000 0.770 62 P CB 0.726 32.373 31.700 -0.089 0.000 0.837 63 K N -0.113 120.165 120.400 -0.204 0.000 2.099 63 K HA 0.027 4.348 4.320 0.001 0.000 0.203 63 K C 2.150 178.678 176.600 -0.119 0.000 1.047 63 K CA 1.908 58.129 56.287 -0.111 0.000 0.963 63 K CB -1.403 31.061 32.500 -0.059 0.000 0.759 63 K HN 0.249 nan 8.250 nan 0.000 0.451 64 T N -1.218 113.242 114.554 -0.156 0.000 3.043 64 T HA -0.002 4.348 4.350 0.001 0.000 0.263 64 T C 0.731 175.349 174.700 -0.137 0.000 1.094 64 T CA 0.348 62.380 62.100 -0.113 0.000 1.127 64 T CB 0.053 68.874 68.868 -0.079 0.000 0.905 64 T HN 0.278 nan 8.240 nan 0.000 0.490 65 Q N 0.081 119.705 119.800 -0.293 0.000 2.374 65 Q HA -0.174 4.167 4.340 0.001 0.000 0.218 65 Q C -0.517 175.384 176.000 -0.165 0.000 0.691 65 Q CA 0.866 56.509 55.803 -0.266 0.000 1.340 65 Q CB -2.209 26.540 28.738 0.018 0.000 1.498 65 Q HN 0.684 nan 8.270 nan 0.000 0.739 66 D N 0.919 121.211 120.400 -0.180 0.000 2.493 66 D HA 0.134 4.774 4.640 0.001 0.000 0.240 66 D C -0.587 175.697 176.300 -0.027 0.000 1.142 66 D CA 1.144 55.130 54.000 -0.024 0.000 0.872 66 D CB 0.678 41.502 40.800 0.039 0.000 1.173 66 D HN 0.034 nan 8.370 nan 0.000 0.467 67 T N 4.136 118.771 114.554 0.136 0.000 2.921 67 T HA 0.606 4.957 4.350 0.001 0.000 0.297 67 T C -0.931 173.885 174.700 0.194 0.000 1.013 67 T CA -0.659 61.490 62.100 0.081 0.000 0.990 67 T CB 0.514 69.522 68.868 0.234 0.000 1.023 67 T HN 0.332 nan 8.240 nan 0.000 0.447 68 F N 0.210 120.113 119.950 -0.078 0.000 2.641 68 F HA 0.779 5.306 4.527 0.001 0.000 0.308 68 F C -1.984 173.796 175.800 -0.033 0.000 1.105 68 F CA -1.660 56.349 58.000 0.014 0.000 0.964 68 F CB 0.888 39.884 39.000 -0.006 0.000 1.294 68 F HN 0.426 nan 8.300 nan 0.000 0.442 69 Y N 0.345 120.833 120.300 0.314 0.000 2.487 69 Y HA 0.654 5.205 4.550 0.001 0.000 0.337 69 Y C -0.788 175.281 175.900 0.282 0.000 1.076 69 Y CA -0.513 57.752 58.100 0.276 0.000 1.115 69 Y CB 2.103 40.704 38.460 0.235 0.000 1.235 69 Y HN 0.662 nan 8.280 nan 0.000 0.468 70 D N 0.115 120.766 120.400 0.419 0.000 2.645 70 D HA 0.679 5.319 4.640 0.001 0.000 0.228 70 D C -1.537 174.945 176.300 0.303 0.000 1.148 70 D CA -0.477 53.730 54.000 0.344 0.000 0.860 70 D CB 2.541 43.524 40.800 0.304 0.000 1.548 70 D HN 0.150 nan 8.370 nan 0.000 0.460 71 V N 0.933 121.013 119.914 0.276 0.000 2.823 71 V HA 0.836 4.956 4.120 0.001 0.000 0.312 71 V C -0.782 175.458 176.094 0.242 0.000 1.072 71 V CA -0.564 61.870 62.300 0.224 0.000 0.937 71 V CB 1.881 33.799 31.823 0.159 0.000 1.013 71 V HN 0.812 nan 8.190 nan 0.000 0.430 72 S N 1.908 117.732 115.700 0.207 0.000 2.537 72 S HA 0.641 5.111 4.470 0.001 0.000 0.270 72 S C -1.315 173.340 174.600 0.092 0.000 1.142 72 S CA -1.143 57.162 58.200 0.174 0.000 0.870 72 S CB 1.824 65.169 63.200 0.242 0.000 1.112 72 S HN 0.691 nan 8.310 nan 0.000 0.466 73 E N 1.392 121.622 120.200 0.051 0.000 2.200 73 E HA 0.527 4.877 4.350 0.001 0.000 0.283 73 E C -1.149 175.440 176.600 -0.018 0.000 1.015 73 E CA -0.728 55.677 56.400 0.009 0.000 0.819 73 E CB 0.768 30.471 29.700 0.005 0.000 1.081 73 E HN 0.353 nan 8.360 nan 0.000 0.397 74 L N 3.288 124.481 121.223 -0.050 0.000 2.307 74 L HA 0.192 4.533 4.340 0.001 0.000 0.282 74 L C -0.002 176.871 176.870 0.005 0.000 1.051 74 L CA -0.335 54.477 54.840 -0.047 0.000 0.804 74 L CB 1.005 42.972 42.059 -0.154 0.000 1.197 74 L HN 0.430 nan 8.230 nan 0.000 0.431 75 Q N 1.997 121.834 119.800 0.062 0.000 2.235 75 Q HA 0.523 4.863 4.340 0.001 0.000 0.256 75 Q C -0.873 175.231 176.000 0.173 0.000 0.951 75 Q CA -0.733 55.115 55.803 0.075 0.000 0.890 75 Q CB 2.323 31.072 28.738 0.018 0.000 1.279 75 Q HN 0.305 nan 8.270 nan 0.000 0.444 76 V N 3.167 123.162 119.914 0.135 0.000 2.406 76 V HA 0.101 4.221 4.120 0.001 0.000 0.272 76 V C 0.964 177.054 176.094 -0.006 0.000 1.043 76 V CA -0.241 62.123 62.300 0.107 0.000 0.915 76 V CB 1.141 33.029 31.823 0.109 0.000 0.988 76 V HN 0.674 nan 8.190 nan 0.000 0.466 77 E N 2.578 122.727 120.200 -0.085 0.000 2.166 77 E HA 0.127 4.477 4.350 0.001 0.000 0.192 77 E C 0.727 177.275 176.600 -0.088 0.000 0.967 77 E CA 0.812 57.165 56.400 -0.078 0.000 0.840 77 E CB 0.573 30.227 29.700 -0.076 0.000 0.795 77 E HN 0.827 nan 8.360 nan 0.000 0.470 78 S N -0.688 114.925 115.700 -0.146 0.000 2.643 78 S HA 0.301 4.771 4.470 0.001 0.000 0.266 78 S C -0.987 173.527 174.600 -0.143 0.000 1.130 78 S CA -1.030 57.108 58.200 -0.104 0.000 0.817 78 S CB 0.920 64.072 63.200 -0.080 0.000 1.107 78 S HN 0.026 nan 8.310 nan 0.000 0.471 79 L N 2.289 123.488 121.223 -0.040 0.000 2.534 79 L HA 0.521 4.862 4.340 0.001 0.000 0.271 79 L C 1.438 178.292 176.870 -0.026 0.000 1.178 79 L CA 2.341 57.214 54.840 0.055 0.000 0.907 79 L CB -0.482 41.660 42.059 0.138 0.000 1.164 79 L HN 1.752 nan 8.230 nan 0.000 0.482 80 G N 3.168 111.954 108.800 -0.024 0.000 2.162 80 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 80 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 80 G C 0.365 174.955 174.900 -0.517 0.000 0.976 80 G CA 0.501 45.382 45.100 -0.365 0.000 0.655 80 G HN 0.600 nan 8.290 nan 0.000 0.533 81 K N -0.318 119.617 120.400 -0.775 0.000 2.463 81 K HA 0.642 4.963 4.320 0.001 0.000 0.255 81 K C -1.189 174.960 176.600 -0.751 0.000 0.942 81 K CA -0.674 55.291 56.287 -0.536 0.000 0.814 81 K CB 1.609 33.955 32.500 -0.256 0.000 1.122 81 K HN 0.200 nan 8.250 nan 0.000 0.425 82 Y N -0.360 120.031 120.300 0.152 0.000 2.576 82 Y HA 0.405 4.956 4.550 0.002 0.000 0.346 82 Y C 0.058 176.029 175.900 0.119 0.000 1.018 82 Y CA -0.973 57.207 58.100 0.134 0.000 1.050 82 Y CB 2.455 41.028 38.460 0.188 0.000 1.280 82 Y HN 0.324 nan 8.280 nan 0.000 0.474 83 T N 1.770 116.441 114.554 0.196 0.000 2.824 83 T HA 0.755 5.105 4.350 0.001 0.000 0.282 83 T C -0.929 173.777 174.700 0.011 0.000 0.993 83 T CA -0.739 61.425 62.100 0.107 0.000 0.967 83 T CB 1.103 69.979 68.868 0.014 0.000 0.960 83 T HN 0.727 nan 8.240 nan 0.000 0.441 84 A N 3.924 126.672 122.820 -0.121 0.000 2.409 84 A HA 0.530 4.850 4.320 0.001 0.000 0.300 84 A C -0.037 177.515 177.584 -0.053 0.000 1.273 84 A CA -0.870 51.001 52.037 -0.277 0.000 0.774 84 A CB 0.403 18.826 19.000 -0.961 0.000 1.144 84 A HN 0.773 nan 8.150 nan 0.000 0.472 85 N N 2.309 121.030 118.700 0.034 0.000 2.470 85 N HA 0.438 5.179 4.740 0.001 0.000 0.268 85 N C -0.790 174.776 175.510 0.093 0.000 1.136 85 N CA 0.521 53.595 53.050 0.041 0.000 0.961 85 N CB 0.815 39.282 38.487 -0.033 0.000 1.067 85 N HN 0.610 nan 8.380 nan 0.000 0.468 86 F N 0.093 120.141 119.950 0.163 0.000 2.507 86 F HA 0.587 5.114 4.527 0.000 0.000 0.327 86 F C 0.059 175.944 175.800 0.141 0.000 1.068 86 F CA -1.300 56.818 58.000 0.196 0.000 0.965 86 F CB 1.006 40.188 39.000 0.304 0.000 1.192 86 F HN 0.216 nan 8.300 nan 0.000 0.476 87 K N 1.644 122.238 120.400 0.323 0.000 2.345 87 K HA 0.441 4.762 4.320 0.001 0.000 0.255 87 K C -1.319 175.459 176.600 0.296 0.000 0.934 87 K CA -1.026 55.400 56.287 0.231 0.000 0.801 87 K CB 2.486 35.066 32.500 0.133 0.000 1.137 87 K HN 0.788 nan 8.250 nan 0.000 0.424 88 K N 2.741 123.302 120.400 0.267 0.000 2.276 88 K HA 0.194 4.515 4.320 0.001 0.000 0.283 88 K C -0.441 176.280 176.600 0.201 0.000 1.044 88 K CA -0.608 55.828 56.287 0.248 0.000 0.944 88 K CB 0.871 33.485 32.500 0.189 0.000 1.012 88 K HN 0.630 nan 8.250 nan 0.000 0.472 89 V N 0.373 120.425 119.914 0.230 0.000 3.040 89 V HA 0.426 4.547 4.120 0.001 0.000 0.312 89 V C -0.667 175.547 176.094 0.200 0.000 1.115 89 V CA -1.177 61.228 62.300 0.176 0.000 0.998 89 V CB 1.611 33.519 31.823 0.142 0.000 1.042 89 V HN 0.933 nan 8.190 nan 0.000 0.433 90 D N 1.462 121.936 120.400 0.123 0.000 2.393 90 D HA 0.138 4.779 4.640 0.001 0.000 0.246 90 D C 1.103 177.357 176.300 -0.076 0.000 1.275 90 D CA 0.043 54.101 54.000 0.097 0.000 0.979 90 D CB 0.620 41.461 40.800 0.068 0.000 1.101 90 D HN 0.855 nan 8.370 nan 0.000 0.505 91 K N -0.584 119.674 120.400 -0.236 0.000 2.280 91 K HA -0.120 4.200 4.320 0.001 0.000 0.202 91 K C 0.485 176.882 176.600 -0.338 0.000 1.047 91 K CA 0.865 56.764 56.287 -0.645 0.000 0.942 91 K CB -0.300 31.875 32.500 -0.543 0.000 0.739 91 K HN 0.163 nan 8.250 nan 0.000 0.457 92 N N 0.387 118.990 118.700 -0.162 0.000 2.336 92 N HA 0.059 4.800 4.740 0.001 0.000 0.189 92 N C 0.680 176.157 175.510 -0.055 0.000 1.113 92 N CA 0.890 53.884 53.050 -0.094 0.000 0.858 92 N CB 1.103 39.558 38.487 -0.054 0.000 0.970 92 N HN 0.568 nan 8.380 nan 0.000 0.471 93 G N 0.619 109.391 108.800 -0.046 0.000 2.175 93 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 93 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 93 G C -0.159 174.755 174.900 0.023 0.000 0.982 93 G CA -0.453 44.647 45.100 0.000 0.000 0.641 93 G HN 0.284 nan 8.290 nan 0.000 0.527 94 N N 0.635 119.347 118.700 0.020 0.000 2.497 94 N HA 0.318 5.058 4.740 0.001 0.000 0.268 94 N C 0.543 176.084 175.510 0.052 0.000 1.171 94 N CA 0.073 53.142 53.050 0.032 0.000 0.948 94 N CB 1.791 40.294 38.487 0.026 0.000 1.069 94 N HN 0.117 nan 8.380 nan 0.000 0.460 95 V N 3.386 123.331 119.914 0.051 0.000 2.521 95 V HA 0.014 4.135 4.120 0.001 0.000 0.286 95 V C 1.484 177.615 176.094 0.063 0.000 1.034 95 V CA 0.284 62.622 62.300 0.063 0.000 1.045 95 V CB 0.740 32.594 31.823 0.052 0.000 0.974 95 V HN 0.640 nan 8.190 nan 0.000 0.480 96 K N 3.251 123.699 120.400 0.080 0.000 2.262 96 K HA 0.273 4.594 4.320 0.001 0.000 0.200 96 K C -0.281 176.356 176.600 0.061 0.000 1.058 96 K CA 0.531 56.861 56.287 0.072 0.000 0.974 96 K CB 0.749 33.303 32.500 0.090 0.000 0.910 96 K HN 0.488 nan 8.250 nan 0.000 0.484 97 V N 1.711 121.669 119.914 0.074 0.000 2.524 97 V HA 0.374 4.494 4.120 0.001 0.000 0.297 97 V C -0.516 175.612 176.094 0.057 0.000 1.035 97 V CA -1.227 61.108 62.300 0.059 0.000 0.867 97 V CB 1.287 33.148 31.823 0.064 0.000 1.004 97 V HN 0.232 nan 8.190 nan 0.000 0.426 98 A N 4.220 127.058 122.820 0.030 0.000 2.406 98 A HA 0.577 4.898 4.320 0.001 0.000 0.243 98 A C 0.368 177.944 177.584 -0.013 0.000 1.082 98 A CA -0.171 51.877 52.037 0.018 0.000 0.786 98 A CB 0.374 19.379 19.000 0.008 0.000 1.029 98 A HN 0.816 nan 8.150 nan 0.000 0.495 99 V N 1.447 121.349 119.914 -0.020 0.000 2.720 99 V HA 0.267 4.387 4.120 0.001 0.000 0.307 99 V C 0.694 176.741 176.094 -0.078 0.000 1.071 99 V CA 1.038 63.297 62.300 -0.070 0.000 1.199 99 V CB 0.267 32.066 31.823 -0.040 0.000 0.900 99 V HN 0.981 nan 8.190 nan 0.000 0.494 100 T N 2.991 117.471 114.554 -0.123 0.000 2.932 100 T HA 0.587 4.938 4.350 0.001 0.000 0.318 100 T C -0.199 174.451 174.700 -0.083 0.000 1.265 100 T CA -0.039 62.010 62.100 -0.085 0.000 1.036 100 T CB 1.649 70.476 68.868 -0.067 0.000 1.209 100 T HN 1.029 nan 8.240 nan 0.000 0.484 101 A N 0.767 123.559 122.820 -0.046 0.000 2.567 101 A HA 0.478 4.798 4.320 0.001 0.000 0.240 101 A C 1.605 179.196 177.584 0.011 0.000 1.053 101 A CA 1.049 53.073 52.037 -0.023 0.000 0.755 101 A CB -1.018 17.969 19.000 -0.022 0.000 0.978 101 A HN 2.004 nan 8.150 nan 0.000 0.507 102 G N 1.972 110.823 108.800 0.084 0.000 2.234 102 G HA2 -0.225 3.736 3.960 0.001 0.000 0.235 102 G HA3 -0.225 3.736 3.960 0.001 0.000 0.235 102 G C 0.114 175.095 174.900 0.136 0.000 0.997 102 G CA 0.273 45.461 45.100 0.147 0.000 0.623 102 G HN 0.854 nan 8.290 nan 0.000 0.514 103 N N 0.996 119.690 118.700 -0.011 0.000 2.589 103 N HA 0.618 5.359 4.740 0.001 0.000 0.232 103 N C -0.584 174.781 175.510 -0.243 0.000 1.015 103 N CA -0.108 52.783 53.050 -0.265 0.000 0.931 103 N CB 0.426 38.485 38.487 -0.713 0.000 1.150 103 N HN 0.744 nan 8.380 nan 0.000 0.512 104 Y N -0.044 120.353 120.300 0.162 0.000 2.609 104 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 104 Y C -1.567 174.696 175.900 0.604 0.000 1.129 104 Y CA -1.675 56.607 58.100 0.303 0.000 1.040 104 Y CB 0.690 39.194 38.460 0.073 0.000 1.310 104 Y HN 0.282 nan 8.280 nan 0.000 0.460 105 Y N -0.509 120.079 120.300 0.480 0.000 2.499 105 Y HA 0.815 5.366 4.550 0.001 0.000 0.347 105 Y C -0.325 175.841 175.900 0.443 0.000 0.987 105 Y CA -0.990 57.303 58.100 0.321 0.000 1.044 105 Y CB 1.505 40.093 38.460 0.213 0.000 1.245 105 Y HN 0.884 nan 8.280 nan 0.000 0.461 106 T N 0.050 114.912 114.554 0.514 0.000 2.918 106 T HA 0.636 4.986 4.350 0.001 0.000 0.283 106 T C -1.309 173.727 174.700 0.561 0.000 1.001 106 T CA -0.414 61.952 62.100 0.444 0.000 1.041 106 T CB 1.286 70.381 68.868 0.377 0.000 1.028 106 T HN 0.706 nan 8.240 nan 0.000 0.511 107 F N 0.866 121.009 119.950 0.322 0.000 2.607 107 F HA 0.495 5.023 4.527 0.001 0.000 0.322 107 F C -0.938 175.011 175.800 0.249 0.000 1.176 107 F CA -0.333 57.869 58.000 0.338 0.000 0.977 107 F CB 2.013 41.290 39.000 0.461 0.000 1.242 107 F HN 0.789 nan 8.300 nan 0.000 0.465 108 T N 5.530 119.975 114.554 -0.181 0.000 2.841 108 T HA 0.438 4.789 4.350 0.001 0.000 0.285 108 T C -1.008 173.435 174.700 -0.427 0.000 0.991 108 T CA -0.581 61.399 62.100 -0.200 0.000 0.966 108 T CB 1.688 70.491 68.868 -0.109 0.000 0.962 108 T HN 0.273 nan 8.240 nan 0.000 0.438 109 V N 5.523 125.143 119.914 -0.490 0.000 2.339 109 V HA 0.167 4.287 4.120 0.001 0.000 0.261 109 V C 1.125 176.959 176.094 -0.432 0.000 1.058 109 V CA -0.113 61.812 62.300 -0.624 0.000 0.897 109 V CB 0.261 31.442 31.823 -1.071 0.000 1.052 109 V HN 0.961 nan 8.190 nan 0.000 0.480 110 M N 3.850 123.319 119.600 -0.218 0.000 2.388 110 M HA 0.140 4.620 4.480 0.001 0.000 0.265 110 M C 0.202 176.522 176.300 0.033 0.000 1.088 110 M CA 1.425 56.685 55.300 -0.067 0.000 1.134 110 M CB 0.233 32.850 32.600 0.030 0.000 1.384 110 M HN 0.635 nan 8.290 nan 0.000 0.447 111 Y N -0.418 119.824 120.300 -0.097 0.000 2.521 111 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 111 Y C -1.934 173.968 175.900 0.003 0.000 1.121 111 Y CA -1.408 56.678 58.100 -0.023 0.000 1.037 111 Y CB 1.253 39.700 38.460 -0.021 0.000 1.330 111 Y HN -0.086 nan 8.280 nan 0.000 0.452 112 A N 4.289 126.565 122.820 -0.906 0.000 2.574 112 A HA 0.711 5.031 4.320 0.001 0.000 0.297 112 A C -1.786 175.478 177.584 -0.534 0.000 1.062 112 A CA -0.204 51.554 52.037 -0.465 0.000 0.686 112 A CB 1.502 20.559 19.000 0.095 0.000 1.285 112 A HN 0.838 nan 8.150 nan 0.000 0.403 113 D N -0.663 119.671 120.400 -0.108 0.000 2.904 113 D HA 0.361 5.002 4.640 0.001 0.000 0.290 113 D C -0.099 176.328 176.300 0.212 0.000 1.180 113 D CA -0.236 53.799 54.000 0.058 0.000 1.065 113 D CB 0.125 40.998 40.800 0.122 0.000 1.386 113 D HN 0.210 nan 8.370 nan 0.000 0.599 114 D N -0.688 119.802 120.400 0.150 0.000 2.219 114 D HA -0.058 4.582 4.640 0.001 0.000 0.205 114 D C 0.938 177.300 176.300 0.103 0.000 0.970 114 D CA 1.178 55.243 54.000 0.108 0.000 0.851 114 D CB 0.129 40.956 40.800 0.045 0.000 0.943 114 D HN 0.229 nan 8.370 nan 0.000 0.488 115 S N -0.718 115.093 115.700 0.185 0.000 2.526 115 S HA 0.075 4.545 4.470 0.001 0.000 0.220 115 S C 0.671 175.513 174.600 0.403 0.000 1.017 115 S CA -0.368 57.935 58.200 0.173 0.000 0.930 115 S CB 0.935 64.207 63.200 0.119 0.000 0.856 115 S HN 0.263 nan 8.310 nan 0.000 0.497 116 S N 0.428 116.440 115.700 0.520 0.000 2.607 116 S HA 0.925 5.396 4.470 0.001 0.000 0.273 116 S C -0.984 173.787 174.600 0.286 0.000 1.148 116 S CA -0.583 57.888 58.200 0.453 0.000 0.833 116 S CB 2.037 65.417 63.200 0.300 0.000 1.130 116 S HN 0.413 nan 8.310 nan 0.000 0.470 117 A N 0.330 123.206 122.820 0.094 0.000 2.612 117 A HA 0.798 5.118 4.320 0.001 0.000 0.293 117 A C -2.079 175.534 177.584 0.047 0.000 1.075 117 A CA -0.695 51.325 52.037 -0.028 0.000 0.680 117 A CB 1.460 20.199 19.000 -0.435 0.000 1.279 117 A HN 1.542 nan 8.150 nan 0.000 0.411 118 L N 1.740 123.008 121.223 0.075 0.000 2.376 118 L HA 0.859 5.200 4.340 0.001 0.000 0.275 118 L C -0.959 175.902 176.870 -0.016 0.000 0.987 118 L CA -0.482 54.406 54.840 0.079 0.000 0.828 118 L CB 1.287 43.418 42.059 0.120 0.000 1.249 118 L HN 0.869 nan 8.230 nan 0.000 0.409 119 I N 1.396 121.948 120.570 -0.029 0.000 2.846 119 I HA 0.614 4.785 4.170 0.001 0.000 0.307 119 I C -1.052 175.039 176.117 -0.043 0.000 1.053 119 I CA -0.303 60.869 61.300 -0.213 0.000 1.050 119 I CB 1.888 39.555 38.000 -0.555 0.000 1.239 119 I HN 0.687 nan 8.210 nan 0.000 0.439 120 H N 2.023 120.928 119.070 -0.275 0.000 2.524 120 H HA 0.661 5.218 4.556 0.001 0.000 0.353 120 H C -1.584 173.570 175.328 -0.291 0.000 1.136 120 H CA -0.369 55.493 56.048 -0.310 0.000 1.193 120 H CB 2.015 31.600 29.762 -0.295 0.000 1.558 120 H HN 0.877 nan 8.280 nan 0.000 0.515 121 T N 3.489 117.589 114.554 -0.757 0.000 2.909 121 T HA 0.357 4.707 4.350 0.001 0.000 0.299 121 T C -1.433 172.941 174.700 -0.544 0.000 1.073 121 T CA -0.481 61.395 62.100 -0.373 0.000 0.999 121 T CB 0.513 69.352 68.868 -0.048 0.000 1.098 121 T HN 0.673 nan 8.240 nan 0.000 0.477 122 c N 6.431 124.943 118.600 -0.148 0.000 2.322 122 c HA 0.787 5.357 4.570 0.001 0.000 0.324 122 c C -0.573 173.466 174.090 -0.085 0.000 1.249 122 c CA -0.900 55.347 56.329 -0.136 0.000 1.453 122 c CB -0.738 41.795 42.510 0.038 0.000 2.145 122 c HN 0.905 nan 8.230 nan 0.000 0.466 123 L N 7.547 128.644 121.223 -0.209 0.000 2.276 123 L HA 0.566 4.907 4.340 0.001 0.000 0.286 123 L C -0.347 176.303 176.870 -0.366 0.000 1.061 123 L CA 0.557 55.302 54.840 -0.158 0.000 0.807 123 L CB 0.375 42.337 42.059 -0.162 0.000 1.177 123 L HN 0.669 nan 8.230 nan 0.000 0.429 124 H N 5.669 124.621 119.070 -0.197 0.000 2.539 124 H HA 0.380 4.937 4.556 0.000 0.000 0.332 124 H C -0.811 174.485 175.328 -0.053 0.000 1.031 124 H CA -0.646 55.253 56.048 -0.249 0.000 1.206 124 H CB 1.638 30.997 29.762 -0.672 0.000 1.446 124 H HN 0.529 nan 8.280 nan 0.000 0.496 125 K N 2.882 123.342 120.400 0.099 0.000 2.987 125 K HA 0.232 4.552 4.320 0.001 0.000 0.224 125 K C 0.634 177.273 176.600 0.065 0.000 1.209 125 K CA 0.206 56.574 56.287 0.134 0.000 0.971 125 K CB 0.308 32.909 32.500 0.170 0.000 1.252 125 K HN 0.934 nan 8.250 nan 0.000 0.580 126 G N 3.058 111.894 108.800 0.061 0.000 2.690 126 G HA2 -0.399 3.562 3.960 0.001 0.000 0.334 126 G HA3 -0.399 3.562 3.960 0.001 0.000 0.334 126 G C 0.329 175.244 174.900 0.026 0.000 1.250 126 G CA 0.663 45.786 45.100 0.039 0.000 0.994 126 G HN 0.625 nan 8.290 nan 0.000 0.549 127 N N 1.770 120.476 118.700 0.010 0.000 2.295 127 N HA 0.176 4.916 4.740 0.001 0.000 0.221 127 N C 0.599 176.099 175.510 -0.017 0.000 1.129 127 N CA 0.463 53.512 53.050 -0.002 0.000 0.836 127 N CB 0.584 39.069 38.487 -0.003 0.000 1.040 127 N HN 0.582 nan 8.380 nan 0.000 0.494 128 K N 0.499 120.887 120.400 -0.020 0.000 2.972 128 K HA 0.166 4.487 4.320 0.001 0.000 0.209 128 K C -0.724 175.841 176.600 -0.058 0.000 1.128 128 K CA -0.471 55.789 56.287 -0.043 0.000 1.024 128 K CB 0.880 33.350 32.500 -0.050 0.000 0.754 128 K HN -0.040 nan 8.250 nan 0.000 0.454 129 D N 1.346 121.710 120.400 -0.059 0.000 2.364 129 D HA 0.124 4.764 4.640 0.001 0.000 0.236 129 D C 0.160 176.381 176.300 -0.133 0.000 1.221 129 D CA 0.493 54.429 54.000 -0.107 0.000 0.891 129 D CB 0.867 41.602 40.800 -0.109 0.000 1.190 129 D HN 0.075 nan 8.370 nan 0.000 0.449 130 L N 0.230 121.344 121.223 -0.181 0.000 2.341 130 L HA 0.525 4.866 4.340 0.001 0.000 0.267 130 L C 1.170 177.924 176.870 -0.194 0.000 1.009 130 L CA -0.988 53.748 54.840 -0.174 0.000 0.819 130 L CB 1.998 43.947 42.059 -0.184 0.000 1.323 130 L HN 0.357 nan 8.230 nan 0.000 0.425 131 G N -0.039 108.670 108.800 -0.151 0.000 2.525 131 G HA2 0.098 4.058 3.960 0.001 0.000 0.276 131 G HA3 0.098 4.058 3.960 0.001 0.000 0.276 131 G C -0.402 174.398 174.900 -0.166 0.000 1.388 131 G CA -0.553 44.468 45.100 -0.131 0.000 1.050 131 G HN 0.637 nan 8.290 nan 0.000 0.520 132 D N -0.523 119.801 120.400 -0.128 0.000 2.455 132 D HA 0.175 4.815 4.640 0.001 0.000 0.241 132 D C -0.568 175.545 176.300 -0.312 0.000 1.138 132 D CA 0.578 54.447 54.000 -0.217 0.000 0.877 132 D CB 1.800 42.571 40.800 -0.048 0.000 1.187 132 D HN 0.035 nan 8.370 nan 0.000 0.451 133 L N 3.330 124.229 121.223 -0.540 0.000 2.439 133 L HA 0.306 4.646 4.340 0.001 0.000 0.270 133 L C -1.769 174.826 176.870 -0.459 0.000 0.972 133 L CA -0.641 53.976 54.840 -0.371 0.000 0.836 133 L CB 1.390 43.284 42.059 -0.275 0.000 1.255 133 L HN 0.213 nan 8.230 nan 0.000 0.404 134 Y N 3.435 123.679 120.300 -0.093 0.000 2.420 134 Y HA 0.836 5.386 4.550 0.000 0.000 0.334 134 Y C 0.329 176.302 175.900 0.122 0.000 1.094 134 Y CA -0.357 57.760 58.100 0.028 0.000 1.126 134 Y CB 2.125 40.649 38.460 0.107 0.000 1.217 134 Y HN 0.748 nan 8.280 nan 0.000 0.462 135 A N 1.872 124.899 122.820 0.345 0.000 2.398 135 A HA 0.703 5.023 4.320 0.001 0.000 0.301 135 A C -1.633 176.144 177.584 0.321 0.000 1.041 135 A CA -0.711 51.532 52.037 0.344 0.000 0.711 135 A CB 0.930 20.046 19.000 0.194 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.622 123.752 119.914 0.360 0.000 2.432 136 V HA 0.386 4.506 4.120 0.001 0.000 0.275 136 V C -0.034 176.185 176.094 0.209 0.000 1.043 136 V CA 0.005 62.440 62.300 0.224 0.000 0.925 136 V CB 0.811 32.754 31.823 0.200 0.000 0.985 136 V HN 0.720 nan 8.190 nan 0.000 0.466 137 L N 4.838 126.151 121.223 0.150 0.000 2.330 137 L HA 0.688 5.029 4.340 0.001 0.000 0.271 137 L C -0.069 176.999 176.870 0.331 0.000 1.013 137 L CA -0.539 54.424 54.840 0.205 0.000 0.816 137 L CB 1.791 43.859 42.059 0.015 0.000 1.287 137 L HN 0.580 nan 8.230 nan 0.000 0.435 138 N N 0.269 119.246 118.700 0.462 0.000 2.329 138 N HA 0.309 5.050 4.740 0.001 0.000 0.282 138 N C 0.092 175.867 175.510 0.442 0.000 1.198 138 N CA -0.629 52.700 53.050 0.465 0.000 0.790 138 N CB 2.568 41.222 38.487 0.278 0.000 1.579 138 N HN 0.507 nan 8.380 nan 0.000 0.475 139 R N 0.414 121.030 120.500 0.193 0.000 2.148 139 R HA 0.019 4.360 4.340 0.001 0.000 0.227 139 R C 0.254 176.658 176.300 0.174 0.000 1.103 139 R CA 0.680 56.751 56.100 -0.049 0.000 0.983 139 R CB -0.769 29.383 30.300 -0.245 0.000 0.874 139 R HN 0.484 nan 8.270 nan 0.000 0.451 140 N N 1.544 120.344 118.700 0.168 0.000 2.424 140 N HA 0.013 4.754 4.740 0.001 0.000 0.271 140 N C 0.725 176.245 175.510 0.016 0.000 0.985 140 N CA -0.093 53.004 53.050 0.079 0.000 0.921 140 N CB 1.516 40.025 38.487 0.037 0.000 1.149 140 N HN 0.068 nan 8.380 nan 0.000 0.492 141 K N 2.005 122.228 120.400 -0.296 0.000 2.280 141 K HA -0.039 4.282 4.320 0.001 0.000 0.202 141 K C -0.275 176.238 176.600 -0.145 0.000 1.047 141 K CA 1.167 57.154 56.287 -0.499 0.000 0.942 141 K CB 0.299 32.179 32.500 -1.034 0.000 0.739 141 K HN 0.345 nan 8.250 nan 0.000 0.457 142 D N 1.034 121.387 120.400 -0.079 0.000 2.369 142 D HA 0.127 4.767 4.640 0.001 0.000 0.211 142 D C -0.194 176.119 176.300 0.021 0.000 1.077 142 D CA 0.075 54.066 54.000 -0.015 0.000 0.842 142 D CB 0.706 41.492 40.800 -0.022 0.000 0.947 142 D HN 0.346 nan 8.370 nan 0.000 0.509 143 A N 1.083 123.926 122.820 0.039 0.000 2.409 143 A HA 0.529 4.849 4.320 0.001 0.000 0.267 143 A C 0.613 178.237 177.584 0.066 0.000 1.127 143 A CA -0.346 51.722 52.037 0.053 0.000 0.795 143 A CB 0.418 19.459 19.000 0.068 0.000 1.061 143 A HN 0.153 nan 8.150 nan 0.000 0.502 144 A N 2.360 125.211 122.820 0.052 0.000 2.445 144 A HA 0.536 4.857 4.320 0.001 0.000 0.242 144 A C 0.926 178.527 177.584 0.028 0.000 1.075 144 A CA 0.226 52.296 52.037 0.056 0.000 0.777 144 A CB -0.135 18.890 19.000 0.041 0.000 1.013 144 A HN 2.162 nan 8.150 nan 0.000 0.493 145 A N 2.120 124.945 122.820 0.008 0.000 2.524 145 A HA 0.506 4.826 4.320 0.001 0.000 0.250 145 A C 0.955 178.440 177.584 -0.165 0.000 1.078 145 A CA 0.390 52.356 52.037 -0.119 0.000 0.761 145 A CB -0.467 18.325 19.000 -0.346 0.000 1.012 145 A HN 1.592 nan 8.150 nan 0.000 0.500 146 G N 0.765 109.488 108.800 -0.129 0.000 2.543 146 G HA2 0.380 4.340 3.960 0.001 0.000 0.290 146 G HA3 0.380 4.340 3.960 0.001 0.000 0.290 146 G C 0.223 175.016 174.900 -0.178 0.000 1.310 146 G CA -0.182 44.849 45.100 -0.115 0.000 1.025 146 G HN 0.606 nan 8.290 nan 0.000 0.502 147 D N -0.563 119.756 120.400 -0.135 0.000 2.144 147 D HA -0.069 4.572 4.640 0.001 0.000 0.199 147 D C 2.368 178.550 176.300 -0.196 0.000 0.984 147 D CA 0.906 54.813 54.000 -0.155 0.000 0.834 147 D CB 0.145 40.884 40.800 -0.102 0.000 0.955 147 D HN 0.399 nan 8.370 nan 0.000 0.465 148 K N 0.317 120.614 120.400 -0.171 0.000 2.002 148 K HA -0.089 4.232 4.320 0.001 0.000 0.209 148 K C 2.125 178.416 176.600 -0.516 0.000 1.048 148 K CA 0.696 56.822 56.287 -0.268 0.000 0.930 148 K CB -0.396 32.054 32.500 -0.085 0.000 0.714 148 K HN -0.018 nan 8.250 nan 0.000 0.438 149 V N 1.856 121.538 119.914 -0.386 0.000 2.453 149 V HA -0.198 3.923 4.120 0.001 0.000 0.247 149 V C 1.833 177.663 176.094 -0.439 0.000 1.048 149 V CA 1.640 63.691 62.300 -0.415 0.000 1.049 149 V CB -0.187 31.540 31.823 -0.160 0.000 0.672 149 V HN 0.264 nan 8.190 nan 0.000 0.457 150 K N -0.265 119.857 120.400 -0.465 0.000 2.097 150 K HA -0.116 4.204 4.320 0.001 0.000 0.206 150 K C 2.313 178.707 176.600 -0.343 0.000 1.049 150 K CA 1.646 57.620 56.287 -0.521 0.000 0.933 150 K CB -0.278 31.898 32.500 -0.540 0.000 0.717 150 K HN 0.431 nan 8.250 nan 0.000 0.442 151 S N 0.946 116.467 115.700 -0.299 0.000 2.382 151 S HA -0.143 4.328 4.470 0.001 0.000 0.228 151 S C 2.100 176.560 174.600 -0.234 0.000 1.027 151 S CA 1.214 59.277 58.200 -0.229 0.000 0.991 151 S CB -0.174 62.905 63.200 -0.201 0.000 0.823 151 S HN 0.430 nan 8.310 nan 0.000 0.469 152 A N 1.074 123.693 122.820 -0.335 0.000 1.933 152 A HA -0.030 4.291 4.320 0.001 0.000 0.218 152 A C 2.306 179.793 177.584 -0.163 0.000 1.175 152 A CA 1.312 53.191 52.037 -0.264 0.000 0.628 152 A CB -0.817 17.951 19.000 -0.387 0.000 0.814 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 V N -0.084 119.710 119.914 -0.200 0.000 2.295 153 V HA -0.243 3.877 4.120 0.001 0.000 0.246 153 V C 2.799 178.836 176.094 -0.096 0.000 1.049 153 V CA 2.373 64.583 62.300 -0.149 0.000 1.024 153 V CB -0.876 30.804 31.823 -0.239 0.000 0.648 153 V HN 0.567 nan 8.190 nan 0.000 0.447 154 S N 0.318 115.955 115.700 -0.106 0.000 2.370 154 S HA -0.203 4.267 4.470 0.001 0.000 0.226 154 S C 2.161 176.726 174.600 -0.059 0.000 1.033 154 S CA 1.505 59.664 58.200 -0.068 0.000 1.011 154 S CB -0.533 62.622 63.200 -0.075 0.000 0.852 154 S HN 0.668 nan 8.310 nan 0.000 0.457 155 A N 0.968 123.746 122.820 -0.070 0.000 2.067 155 A HA 0.266 4.586 4.320 0.001 0.000 0.219 155 A C 2.049 179.611 177.584 -0.036 0.000 1.158 155 A CA 1.321 53.329 52.037 -0.048 0.000 0.661 155 A CB -0.606 18.365 19.000 -0.048 0.000 0.801 155 A HN 0.497 nan 8.150 nan 0.000 0.452 156 A N -1.537 121.256 122.820 -0.045 0.000 2.238 156 A HA 0.348 4.668 4.320 0.001 0.000 0.208 156 A C 1.070 178.623 177.584 -0.051 0.000 1.177 156 A CA 1.084 53.095 52.037 -0.043 0.000 0.804 156 A CB -0.867 18.094 19.000 -0.064 0.000 0.823 156 A HN 0.812 nan 8.150 nan 0.000 0.482 157 T N -0.665 113.865 114.554 -0.040 0.000 4.131 157 T HA -0.153 4.197 4.350 0.001 0.000 0.347 157 T C -0.068 174.612 174.700 -0.035 0.000 0.755 157 T CA 1.198 63.281 62.100 -0.029 0.000 1.936 157 T CB -2.201 66.657 68.868 -0.017 0.000 1.861 157 T HN 0.438 nan 8.240 nan 0.000 0.863 158 L N 0.138 121.339 121.223 -0.038 0.000 2.319 158 L HA 0.601 4.941 4.340 0.001 0.000 0.267 158 L C 0.456 177.361 176.870 0.059 0.000 1.011 158 L CA -1.077 53.761 54.840 -0.003 0.000 0.818 158 L CB 1.294 43.347 42.059 -0.011 0.000 1.316 158 L HN 0.021 nan 8.230 nan 0.000 0.432 159 E N 1.032 121.297 120.200 0.107 0.000 2.081 159 E HA 0.088 4.439 4.350 0.001 0.000 0.276 159 E C 0.177 176.905 176.600 0.212 0.000 0.950 159 E CA -0.286 56.182 56.400 0.114 0.000 0.776 159 E CB 1.441 31.179 29.700 0.063 0.000 1.094 159 E HN 0.447 nan 8.360 nan 0.000 0.402 160 F N 3.510 123.454 119.950 -0.009 0.000 2.202 160 F HA -0.242 4.285 4.527 0.000 0.000 0.301 160 F C 2.248 178.076 175.800 0.046 0.000 1.082 160 F CA 1.813 59.748 58.000 -0.109 0.000 1.313 160 F CB -0.000 38.843 39.000 -0.261 0.000 1.024 160 F HN 0.400 nan 8.300 nan 0.000 0.495 161 S N -0.527 115.164 115.700 -0.015 0.000 2.440 161 S HA -0.232 4.239 4.470 0.001 0.000 0.238 161 S C 1.840 176.379 174.600 -0.102 0.000 1.010 161 S CA 1.290 59.439 58.200 -0.085 0.000 0.972 161 S CB -0.661 62.533 63.200 -0.010 0.000 0.774 161 S HN 0.537 nan 8.310 nan 0.000 0.501 162 K N -0.278 120.107 120.400 -0.025 0.000 2.361 162 K HA 0.224 4.544 4.320 0.001 0.000 0.196 162 K C -0.429 176.111 176.600 -0.100 0.000 1.039 162 K CA -0.105 56.153 56.287 -0.049 0.000 1.001 162 K CB -0.049 32.433 32.500 -0.030 0.000 0.795 162 K HN 0.328 nan 8.250 nan 0.000 0.495 163 F N 1.585 121.316 119.950 -0.365 0.000 2.518 163 F HA 0.024 4.552 4.527 0.001 0.000 0.359 163 F C 0.895 176.420 175.800 -0.458 0.000 1.118 163 F CA -0.500 57.257 58.000 -0.406 0.000 1.287 163 F CB 0.315 39.013 39.000 -0.503 0.000 1.132 163 F HN -0.164 nan 8.300 nan 0.000 0.587 164 I N 2.218 122.547 120.570 -0.403 0.000 2.331 164 I HA 0.113 4.284 4.170 0.001 0.000 0.292 164 I C 0.374 176.240 176.117 -0.418 0.000 0.998 164 I CA -0.368 60.635 61.300 -0.494 0.000 1.267 164 I CB 0.928 38.471 38.000 -0.761 0.000 1.386 164 I HN 0.434 nan 8.210 nan 0.000 0.476 165 S N 3.575 119.164 115.700 -0.185 0.000 2.580 165 S HA 0.219 4.690 4.470 0.001 0.000 0.274 165 S C 1.212 175.851 174.600 0.065 0.000 1.329 165 S CA -0.170 58.016 58.200 -0.024 0.000 1.036 165 S CB 0.617 63.824 63.200 0.011 0.000 0.919 165 S HN 0.777 nan 8.310 nan 0.000 0.515 166 T N 1.050 115.711 114.554 0.178 0.000 3.086 166 T HA 0.138 4.488 4.350 0.001 0.000 0.250 166 T C 1.312 176.113 174.700 0.168 0.000 1.074 166 T CA 0.137 62.379 62.100 0.236 0.000 0.988 166 T CB -0.181 68.876 68.868 0.316 0.000 0.988 166 T HN 0.784 nan 8.240 nan 0.000 0.530 167 K N 1.564 122.039 120.400 0.124 0.000 2.366 167 K HA 0.053 4.374 4.320 0.001 0.000 0.198 167 K C 1.198 177.842 176.600 0.073 0.000 1.044 167 K CA 0.825 57.171 56.287 0.098 0.000 0.973 167 K CB -0.066 32.483 32.500 0.080 0.000 0.767 167 K HN 0.372 nan 8.250 nan 0.000 0.475 168 E N 0.908 121.149 120.200 0.067 0.000 2.394 168 E HA 0.093 4.443 4.350 0.001 0.000 0.191 168 E C -0.032 176.598 176.600 0.050 0.000 1.044 168 E CA -0.262 56.168 56.400 0.049 0.000 0.939 168 E CB 0.271 29.993 29.700 0.037 0.000 1.089 168 E HN 0.344 nan 8.360 nan 0.000 0.456 169 N N 0.747 119.486 118.700 0.065 0.000 2.203 169 N HA 0.041 4.782 4.740 0.001 0.000 0.207 169 N C -0.316 175.222 175.510 0.045 0.000 1.130 169 N CA 0.044 53.129 53.050 0.059 0.000 0.861 169 N CB 0.353 38.887 38.487 0.078 0.000 1.005 169 N HN 0.207 nan 8.380 nan 0.000 0.507 170 N N -0.604 118.115 118.700 0.032 0.000 2.678 170 N HA -0.185 4.555 4.740 0.001 0.000 0.250 170 N C -0.708 174.782 175.510 -0.033 0.000 1.136 170 N CA 0.375 53.428 53.050 0.006 0.000 0.757 170 N CB -1.685 36.806 38.487 0.006 0.000 1.135 170 N HN 0.237 nan 8.380 nan 0.000 0.565 171 c N 1.093 119.670 118.600 -0.038 0.000 2.653 171 c HA 0.506 5.076 4.570 0.001 0.000 0.421 171 c C 1.243 175.111 174.090 -0.370 0.000 1.334 171 c CA -0.274 55.930 56.329 -0.207 0.000 1.885 171 c CB -0.495 41.895 42.510 -0.199 0.000 2.645 171 c HN 0.442 nan 8.230 nan 0.000 0.601 172 A N 3.247 125.756 122.820 -0.519 0.000 2.374 172 A HA 0.844 5.165 4.320 0.001 0.000 0.317 172 A C -1.411 175.813 177.584 -0.599 0.000 1.094 172 A CA -0.389 51.405 52.037 -0.406 0.000 0.765 172 A CB 0.729 19.598 19.000 -0.218 0.000 1.268 172 A HN 0.800 nan 8.150 nan 0.000 0.438 173 Y N 0.179 120.418 120.300 -0.102 0.000 2.462 173 Y HA 0.404 4.955 4.550 0.001 0.000 0.346 173 Y C -0.185 175.626 175.900 -0.148 0.000 0.976 173 Y CA -0.790 57.211 58.100 -0.166 0.000 1.044 173 Y CB 2.030 40.520 38.460 0.051 0.000 1.230 173 Y HN 0.658 nan 8.280 nan 0.000 0.455 174 D N 1.955 122.303 120.400 -0.088 0.000 2.494 174 D HA 0.108 4.749 4.640 0.001 0.000 0.217 174 D C 0.335 176.638 176.300 0.005 0.000 1.153 174 D CA 0.211 54.189 54.000 -0.037 0.000 0.954 174 D CB 0.082 40.854 40.800 -0.048 0.000 1.034 174 D HN 0.547 nan 8.370 nan 0.000 0.518 175 N N 1.898 120.620 118.700 0.038 0.000 2.223 175 N HA -0.136 4.605 4.740 0.001 0.000 0.185 175 N C 0.937 176.440 175.510 -0.012 0.000 1.016 175 N CA 0.849 53.909 53.050 0.017 0.000 0.863 175 N CB 0.191 38.699 38.487 0.035 0.000 0.983 175 N HN 0.467 nan 8.380 nan 0.000 0.429 176 D N -0.665 119.726 120.400 -0.015 0.000 2.117 176 D HA -0.116 4.525 4.640 0.001 0.000 0.198 176 D C 1.838 178.114 176.300 -0.040 0.000 0.982 176 D CA 0.797 54.780 54.000 -0.028 0.000 0.828 176 D CB -0.416 40.367 40.800 -0.028 0.000 0.967 176 D HN 0.164 nan 8.370 nan 0.000 0.464 177 S N 0.436 116.103 115.700 -0.055 0.000 2.359 177 S HA -0.126 4.345 4.470 0.001 0.000 0.224 177 S C 2.233 176.800 174.600 -0.055 0.000 1.035 177 S CA 0.717 58.853 58.200 -0.107 0.000 1.018 177 S CB -0.342 62.728 63.200 -0.217 0.000 0.876 177 S HN 0.170 nan 8.310 nan 0.000 0.448 178 L N 0.714 121.947 121.223 0.017 0.000 2.046 178 L HA -0.114 4.227 4.340 0.001 0.000 0.208 178 L C 2.781 179.659 176.870 0.015 0.000 1.077 178 L CA 1.593 56.467 54.840 0.057 0.000 0.747 178 L CB -0.425 41.662 42.059 0.047 0.000 0.896 178 L HN 0.315 nan 8.230 nan 0.000 0.432 179 K N -0.811 119.579 120.400 -0.016 0.000 2.057 179 K HA -0.158 4.162 4.320 0.001 0.000 0.206 179 K C 2.404 178.996 176.600 -0.013 0.000 1.050 179 K CA 1.525 57.799 56.287 -0.022 0.000 0.935 179 K CB -0.216 32.262 32.500 -0.036 0.000 0.715 179 K HN 0.126 nan 8.250 nan 0.000 0.439 180 S N 1.212 116.899 115.700 -0.021 0.000 2.368 180 S HA -0.080 4.391 4.470 0.001 0.000 0.225 180 S C 1.900 176.494 174.600 -0.010 0.000 1.030 180 S CA 0.885 59.072 58.200 -0.022 0.000 0.999 180 S CB -0.201 62.977 63.200 -0.038 0.000 0.844 180 S HN 0.214 nan 8.310 nan 0.000 0.459 181 L N 1.118 122.337 121.223 -0.007 0.000 2.265 181 L HA -0.048 4.293 4.340 0.001 0.000 0.215 181 L C 2.211 179.106 176.870 0.042 0.000 1.117 181 L CA 0.662 55.513 54.840 0.017 0.000 0.782 181 L CB -0.499 41.584 42.059 0.039 0.000 0.914 181 L HN 0.374 nan 8.230 nan 0.000 0.441 182 L N -0.303 120.944 121.223 0.039 0.000 2.187 182 L HA -0.211 4.129 4.340 0.001 0.000 0.213 182 L C 2.591 179.483 176.870 0.036 0.000 1.100 182 L CA 1.830 56.698 54.840 0.047 0.000 0.765 182 L CB -0.847 41.236 42.059 0.041 0.000 0.904 182 L HN 0.472 nan 8.230 nan 0.000 0.437 183 T N -4.207 110.361 114.554 0.024 0.000 3.100 183 T HA 0.056 4.406 4.350 0.001 0.000 0.253 183 T C 0.981 175.694 174.700 0.021 0.000 1.118 183 T CA -0.042 62.069 62.100 0.018 0.000 1.058 183 T CB 0.195 69.068 68.868 0.009 0.000 0.953 183 T HN -0.028 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.417 120.400 0.029 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.030 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543