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 2at5_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD 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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 c N 2.142 120.734 118.600 -0.013 0.000 2.452 2 c HA 0.696 5.266 4.570 0.001 0.000 0.379 2 c C 1.763 175.884 174.090 0.052 0.000 1.275 2 c CA 0.454 56.794 56.329 0.017 0.000 2.056 2 c CB 0.271 42.807 42.510 0.043 0.000 2.506 2 c HN 1.114 nan 8.230 nan 0.000 0.560 3 T N -1.966 112.625 114.554 0.061 0.000 3.016 3 T HA 0.184 4.534 4.350 0.001 0.000 0.271 3 T C 0.116 174.842 174.700 0.044 0.000 0.968 3 T CA -0.036 62.095 62.100 0.051 0.000 0.891 3 T CB 0.124 69.019 68.868 0.045 0.000 1.149 3 T HN 0.521 nan 8.240 nan 0.000 0.524 4 K N 2.819 123.243 120.400 0.041 0.000 2.244 4 K HA 0.472 4.792 4.320 0.001 0.000 0.260 4 K C -1.121 175.400 176.600 -0.132 0.000 0.951 4 K CA -0.635 55.633 56.287 -0.032 0.000 0.826 4 K CB 1.641 34.126 32.500 -0.026 0.000 1.108 4 K HN 0.102 nan 8.250 nan 0.000 0.433 5 N N 1.834 120.473 118.700 -0.101 0.000 2.602 5 N HA 0.160 4.901 4.740 0.001 0.000 0.238 5 N C -0.954 174.458 175.510 -0.162 0.000 1.084 5 N CA -0.251 52.729 53.050 -0.117 0.000 0.952 5 N CB 0.437 38.893 38.487 -0.053 0.000 1.244 5 N HN 0.596 nan 8.380 nan 0.000 0.512 6 A N 3.986 126.623 122.820 -0.305 0.000 2.477 6 A HA 0.318 4.639 4.320 0.001 0.000 0.246 6 A C 0.219 177.726 177.584 -0.129 0.000 1.078 6 A CA -0.262 51.630 52.037 -0.241 0.000 0.770 6 A CB 0.109 18.874 19.000 -0.390 0.000 1.011 6 A HN 0.609 nan 8.150 nan 0.000 0.494 7 I N 1.989 122.514 120.570 -0.075 0.000 2.331 7 I HA 0.360 4.530 4.170 0.001 0.000 0.292 7 I C 1.009 177.084 176.117 -0.070 0.000 0.998 7 I CA -0.217 61.047 61.300 -0.060 0.000 1.267 7 I CB 0.583 38.565 38.000 -0.031 0.000 1.386 7 I HN 0.737 nan 8.210 nan 0.000 0.476 8 A N 6.230 128.994 122.820 -0.094 0.000 2.386 8 A HA 0.148 4.468 4.320 0.001 0.000 0.248 8 A C 0.470 178.015 177.584 -0.065 0.000 1.082 8 A CA -0.322 51.633 52.037 -0.136 0.000 0.789 8 A CB 0.192 19.086 19.000 -0.178 0.000 1.025 8 A HN 0.789 nan 8.150 nan 0.000 0.490 9 Q N 0.797 120.557 119.800 -0.067 0.000 2.286 9 Q HA 0.059 4.400 4.340 0.001 0.000 0.290 9 Q C -0.369 175.688 176.000 0.095 0.000 1.049 9 Q CA 0.386 56.218 55.803 0.049 0.000 0.923 9 Q CB 0.213 29.013 28.738 0.103 0.000 1.183 9 Q HN 0.715 nan 8.270 nan 0.000 0.383 10 T N 3.410 118.017 114.554 0.088 0.000 2.867 10 T HA 0.230 4.581 4.350 0.001 0.000 0.297 10 T C 0.850 175.622 174.700 0.119 0.000 0.989 10 T CA 0.719 62.872 62.100 0.088 0.000 1.159 10 T CB 0.382 69.289 68.868 0.065 0.000 0.928 10 T HN 0.937 nan 8.240 nan 0.000 0.538 11 G N 2.993 111.865 108.800 0.121 0.000 2.198 11 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 11 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 11 G C 0.065 175.060 174.900 0.158 0.000 1.025 11 G CA -0.239 44.931 45.100 0.116 0.000 0.769 11 G HN 0.793 nan 8.290 nan 0.000 0.507 12 F N 1.243 121.221 119.950 0.047 0.000 2.623 12 F HA 0.307 4.835 4.527 0.001 0.000 0.383 12 F C 0.508 176.362 175.800 0.091 0.000 1.077 12 F CA -0.640 57.393 58.000 0.054 0.000 1.268 12 F CB 0.570 39.600 39.000 0.051 0.000 1.053 12 F HN 0.140 nan 8.300 nan 0.000 0.571 13 N N 6.392 124.763 118.700 -0.547 0.000 2.589 13 N HA 0.056 4.796 4.740 0.001 0.000 0.232 13 N C 0.838 175.891 175.510 -0.761 0.000 1.015 13 N CA -0.126 52.653 53.050 -0.452 0.000 0.931 13 N CB 0.721 39.102 38.487 -0.176 0.000 1.150 13 N HN 0.892 nan 8.380 nan 0.000 0.512 14 K N 2.558 122.589 120.400 -0.616 0.000 2.057 14 K HA -0.101 4.220 4.320 0.001 0.000 0.206 14 K C 0.226 176.909 176.600 0.139 0.000 1.050 14 K CA 1.285 57.435 56.287 -0.228 0.000 0.935 14 K CB 0.291 32.877 32.500 0.144 0.000 0.715 14 K HN 0.356 nan 8.250 nan 0.000 0.439 15 D N 0.767 121.200 120.400 0.056 0.000 2.178 15 D HA -0.110 4.530 4.640 0.001 0.000 0.201 15 D C 1.671 178.029 176.300 0.096 0.000 0.980 15 D CA 1.053 55.114 54.000 0.102 0.000 0.842 15 D CB 0.094 40.922 40.800 0.047 0.000 0.948 15 D HN 0.250 nan 8.370 nan 0.000 0.472 16 K N -0.529 119.898 120.400 0.045 0.000 2.057 16 K HA -0.138 4.182 4.320 0.001 0.000 0.206 16 K C 2.116 178.785 176.600 0.116 0.000 1.050 16 K CA 0.623 56.941 56.287 0.052 0.000 0.935 16 K CB -0.177 32.343 32.500 0.033 0.000 0.715 16 K HN 0.189 nan 8.250 nan 0.000 0.439 17 Y N 0.367 120.702 120.300 0.059 0.000 2.163 17 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 17 Y C 0.693 176.623 175.900 0.051 0.000 1.136 17 Y CA 1.285 59.476 58.100 0.152 0.000 1.147 17 Y CB 0.111 38.643 38.460 0.121 0.000 0.987 17 Y HN -0.139 nan 8.280 nan 0.000 0.509 18 F N 2.058 122.184 119.950 0.294 0.000 2.752 18 F HA 0.153 4.680 4.527 0.000 0.000 0.332 18 F C 0.835 176.663 175.800 0.048 0.000 1.188 18 F CA -0.412 57.687 58.000 0.164 0.000 1.296 18 F CB -0.587 38.519 39.000 0.177 0.000 1.526 18 F HN 0.233 nan 8.300 nan 0.000 0.576 19 N N -0.112 118.637 118.700 0.081 0.000 2.280 19 N HA 0.159 4.899 4.740 0.001 0.000 0.192 19 N C 1.480 176.978 175.510 -0.021 0.000 1.109 19 N CA 0.629 53.688 53.050 0.016 0.000 0.855 19 N CB 0.442 38.904 38.487 -0.041 0.000 0.974 19 N HN 0.445 nan 8.380 nan 0.000 0.482 20 G N -0.362 108.429 108.800 -0.014 0.000 2.195 20 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 20 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 20 G C -0.315 174.524 174.900 -0.102 0.000 0.984 20 G CA 0.300 45.379 45.100 -0.034 0.000 0.633 20 G HN 0.609 nan 8.290 nan 0.000 0.525 21 D N -0.378 119.907 120.400 -0.192 0.000 2.466 21 D HA 0.596 5.236 4.640 0.001 0.000 0.262 21 D C 0.669 176.748 176.300 -0.369 0.000 1.177 21 D CA -0.321 53.509 54.000 -0.282 0.000 1.035 21 D CB 1.488 42.075 40.800 -0.354 0.000 1.105 21 D HN 0.197 nan 8.370 nan 0.000 0.551 22 V N 1.258 120.915 119.914 -0.428 0.000 2.539 22 V HA 0.341 4.462 4.120 0.001 0.000 0.292 22 V C -0.588 175.091 176.094 -0.693 0.000 1.045 22 V CA -0.443 61.560 62.300 -0.495 0.000 0.945 22 V CB 1.130 32.645 31.823 -0.513 0.000 0.993 22 V HN 0.460 nan 8.190 nan 0.000 0.464 23 W N 3.180 124.181 121.300 -0.499 0.000 2.587 23 W HA 0.625 5.286 4.660 0.002 0.000 0.324 23 W C -0.911 175.300 176.519 -0.513 0.000 1.040 23 W CA -0.528 56.576 57.345 -0.402 0.000 1.222 23 W CB 1.286 30.617 29.460 -0.215 0.000 1.381 23 W HN 0.449 nan 8.180 nan 0.000 0.483 24 Y N 1.859 122.237 120.300 0.130 0.000 2.342 24 Y HA 0.440 4.990 4.550 0.001 0.000 0.334 24 Y C 0.369 176.324 175.900 0.091 0.000 1.067 24 Y CA -1.256 56.821 58.100 -0.038 0.000 1.128 24 Y CB 0.758 39.127 38.460 -0.151 0.000 1.200 24 Y HN -0.019 nan 8.280 nan 0.000 0.464 25 V N 3.163 123.205 119.914 0.214 0.000 2.439 25 V HA 0.030 4.150 4.120 0.001 0.000 0.271 25 V C 0.882 177.147 176.094 0.286 0.000 1.040 25 V CA 0.599 63.043 62.300 0.240 0.000 1.002 25 V CB 0.589 32.534 31.823 0.204 0.000 1.000 25 V HN 1.085 nan 8.190 nan 0.000 0.477 26 T N 0.308 115.034 114.554 0.287 0.000 3.015 26 T HA 0.221 4.571 4.350 0.001 0.000 0.250 26 T C 0.156 175.028 174.700 0.287 0.000 1.057 26 T CA 0.101 62.361 62.100 0.267 0.000 1.066 26 T CB 0.169 69.175 68.868 0.231 0.000 0.959 26 T HN 0.644 nan 8.240 nan 0.000 0.488 27 D N -0.056 120.550 120.400 0.343 0.000 2.717 27 D HA 0.545 5.185 4.640 0.001 0.000 0.223 27 D C -1.610 174.980 176.300 0.484 0.000 1.240 27 D CA -0.851 53.344 54.000 0.325 0.000 0.801 27 D CB 1.574 42.577 40.800 0.339 0.000 1.556 27 D HN 0.476 nan 8.370 nan 0.000 0.462 28 Y N -0.135 120.333 120.300 0.281 0.000 2.588 28 Y HA 0.831 5.381 4.550 0.000 0.000 0.343 28 Y C -2.055 173.696 175.900 -0.249 0.000 1.065 28 Y CA -1.503 56.663 58.100 0.110 0.000 1.038 28 Y CB 1.289 39.773 38.460 0.039 0.000 1.297 28 Y HN 0.394 nan 8.280 nan 0.000 0.467 29 L N 2.870 123.897 121.223 -0.328 0.000 2.476 29 L HA 0.509 4.849 4.340 0.001 0.000 0.269 29 L C -1.823 174.970 176.870 -0.129 0.000 0.965 29 L CA -0.320 54.220 54.840 -0.499 0.000 0.845 29 L CB 1.820 43.141 42.059 -1.230 0.000 1.259 29 L HN 0.877 nan 8.230 nan 0.000 0.403 30 D N 4.359 124.727 120.400 -0.053 0.000 2.256 30 D HA 0.285 4.926 4.640 0.001 0.000 0.240 30 D C 1.012 177.292 176.300 -0.033 0.000 1.062 30 D CA -0.305 53.671 54.000 -0.040 0.000 0.832 30 D CB 1.740 42.512 40.800 -0.047 0.000 1.135 30 D HN 0.693 nan 8.370 nan 0.000 0.484 31 L N 2.290 123.514 121.223 0.002 0.000 2.275 31 L HA -0.045 4.296 4.340 0.001 0.000 0.215 31 L C 0.708 177.572 176.870 -0.010 0.000 1.119 31 L CA 0.946 55.797 54.840 0.017 0.000 0.790 31 L CB -0.073 42.027 42.059 0.069 0.000 0.919 31 L HN 0.326 nan 8.230 nan 0.000 0.443 32 E N 0.938 121.121 120.200 -0.029 0.000 2.079 32 E HA 0.107 4.457 4.350 0.001 0.000 0.252 32 E C -1.565 175.011 176.600 -0.040 0.000 0.992 32 E CA -1.632 54.747 56.400 -0.035 0.000 0.829 32 E CB 0.898 30.570 29.700 -0.046 0.000 1.158 32 E HN 0.106 nan 8.360 nan 0.000 0.435 33 P HA -0.150 nan 4.420 nan 0.000 0.220 33 P C 0.342 177.629 177.300 -0.022 0.000 1.148 33 P CA 0.933 64.017 63.100 -0.027 0.000 0.803 33 P CB 0.414 32.095 31.700 -0.031 0.000 0.782 34 D N -0.042 120.342 120.400 -0.028 0.000 2.371 34 D HA -0.084 4.556 4.640 0.001 0.000 0.221 34 D C 1.120 177.394 176.300 -0.043 0.000 0.986 34 D CA 0.695 54.678 54.000 -0.028 0.000 0.899 34 D CB -0.464 40.321 40.800 -0.025 0.000 0.902 34 D HN 0.159 nan 8.370 nan 0.000 0.530 35 D N -0.063 120.302 120.400 -0.060 0.000 2.269 35 D HA -0.049 4.591 4.640 0.001 0.000 0.208 35 D C 0.907 177.135 176.300 -0.120 0.000 0.963 35 D CA 0.456 54.403 54.000 -0.088 0.000 0.864 35 D CB 0.484 41.221 40.800 -0.104 0.000 0.936 35 D HN 0.176 nan 8.370 nan 0.000 0.505 36 V N -2.531 117.315 119.914 -0.113 0.000 2.823 36 V HA 0.625 4.745 4.120 0.001 0.000 0.312 36 V C -2.780 173.269 176.094 -0.074 0.000 1.072 36 V CA -2.303 59.885 62.300 -0.187 0.000 0.937 36 V CB 1.973 33.614 31.823 -0.303 0.000 1.013 36 V HN -0.306 nan 8.190 nan 0.000 0.430 37 P HA 0.290 nan 4.420 nan 0.000 0.271 37 P C 0.344 177.740 177.300 0.160 0.000 1.233 37 P CA -0.235 62.906 63.100 0.069 0.000 0.789 37 P CB 0.501 32.297 31.700 0.161 0.000 0.951 38 K N 0.355 120.836 120.400 0.134 0.000 2.288 38 K HA -0.001 4.320 4.320 0.001 0.000 0.201 38 K C 0.343 177.057 176.600 0.189 0.000 1.048 38 K CA 0.925 57.291 56.287 0.133 0.000 0.956 38 K CB 0.089 32.626 32.500 0.060 0.000 0.746 38 K HN 0.311 nan 8.250 nan 0.000 0.461 39 R N 0.108 120.733 120.500 0.208 0.000 2.513 39 R HA 0.385 4.725 4.340 0.001 0.000 0.301 39 R C -1.296 175.176 176.300 0.286 0.000 0.968 39 R CA -0.652 55.576 56.100 0.212 0.000 0.872 39 R CB 1.058 31.418 30.300 0.101 0.000 1.177 39 R HN -0.018 nan 8.270 nan 0.000 0.444 40 Y N -0.165 120.219 120.300 0.141 0.000 2.689 40 Y HA 0.489 5.040 4.550 0.001 0.000 0.333 40 Y C -1.127 174.824 175.900 0.086 0.000 1.208 40 Y CA -0.440 57.675 58.100 0.025 0.000 1.055 40 Y CB 2.009 40.383 38.460 -0.143 0.000 1.304 40 Y HN 0.634 nan 8.280 nan 0.000 0.455 41 c N 1.880 120.375 118.600 -0.176 0.000 3.173 41 c HA 1.017 5.587 4.570 0.001 0.000 0.310 41 c C -0.946 173.176 174.090 0.054 0.000 1.306 41 c CA -0.580 55.814 56.329 0.109 0.000 1.426 41 c CB 1.209 43.821 42.510 0.169 0.000 1.800 41 c HN 0.930 nan 8.230 nan 0.000 0.470 42 A N 0.797 123.758 122.820 0.236 0.000 2.594 42 A HA 0.996 5.317 4.320 0.001 0.000 0.296 42 A C -1.245 176.416 177.584 0.128 0.000 1.056 42 A CA 0.265 52.326 52.037 0.040 0.000 0.693 42 A CB 1.035 19.903 19.000 -0.220 0.000 1.278 42 A HN 2.294 nan 8.150 nan 0.000 0.408 43 A N 0.201 123.066 122.820 0.076 0.000 2.609 43 A HA 0.941 5.262 4.320 0.001 0.000 0.291 43 A C -1.542 176.037 177.584 -0.009 0.000 1.096 43 A CA -0.140 51.878 52.037 -0.032 0.000 0.684 43 A CB 1.199 20.071 19.000 -0.214 0.000 1.282 43 A HN 2.430 nan 8.150 nan 0.000 0.412 44 L N -2.404 118.796 121.223 -0.038 0.000 2.409 44 L HA 1.052 5.393 4.340 0.001 0.000 0.255 44 L C -0.325 176.535 176.870 -0.017 0.000 1.027 44 L CA -0.876 53.975 54.840 0.019 0.000 0.834 44 L CB 1.089 43.181 42.059 0.055 0.000 1.426 44 L HN 1.607 nan 8.230 nan 0.000 0.411 45 A N 0.541 123.371 122.820 0.016 0.000 2.356 45 A HA 1.044 5.365 4.320 0.001 0.000 0.323 45 A C -0.610 177.004 177.584 0.050 0.000 1.119 45 A CA -0.080 51.950 52.037 -0.011 0.000 0.790 45 A CB 1.427 20.413 19.000 -0.023 0.000 1.273 45 A HN 1.873 nan 8.150 nan 0.000 0.452 46 A N 0.573 123.418 122.820 0.042 0.000 2.408 46 A HA 0.896 5.216 4.320 0.001 0.000 0.295 46 A C -0.137 177.566 177.584 0.198 0.000 1.040 46 A CA 0.121 52.245 52.037 0.144 0.000 0.707 46 A CB 1.329 20.322 19.000 -0.012 0.000 1.235 46 A HN 2.415 nan 8.150 nan 0.000 0.418 47 G N -0.118 108.871 108.800 0.315 0.000 2.506 47 G HA2 0.563 4.523 3.960 0.001 0.000 0.292 47 G HA3 0.563 4.523 3.960 0.001 0.000 0.292 47 G C -1.021 173.965 174.900 0.144 0.000 1.425 47 G CA -0.354 44.881 45.100 0.225 0.000 0.788 47 G HN 0.726 nan 8.290 nan 0.000 0.490 48 T N 0.630 115.234 114.554 0.083 0.000 2.799 48 T HA 0.656 5.007 4.350 0.001 0.000 0.286 48 T C 0.120 174.832 174.700 0.020 0.000 0.973 48 T CA 0.353 62.465 62.100 0.019 0.000 1.035 48 T CB 1.363 70.233 68.868 0.003 0.000 0.932 48 T HN 1.265 nan 8.240 nan 0.000 0.469 49 A N 2.584 125.410 122.820 0.011 0.000 2.332 49 A HA 0.663 4.983 4.320 0.001 0.000 0.300 49 A C 0.633 178.220 177.584 0.004 0.000 1.153 49 A CA -0.690 51.353 52.037 0.011 0.000 0.764 49 A CB 0.726 19.736 19.000 0.016 0.000 1.174 49 A HN 0.974 nan 8.150 nan 0.000 0.467 50 S N 1.793 117.495 115.700 0.003 0.000 3.559 50 S HA -0.087 4.384 4.470 0.001 0.000 0.369 50 S C 1.545 176.144 174.600 -0.002 0.000 0.987 50 S CA 1.795 59.995 58.200 0.001 0.000 1.187 50 S CB -1.312 61.889 63.200 0.002 0.000 0.914 50 S HN 2.951 nan 8.310 nan 0.000 0.480 51 G N -0.178 108.619 108.800 -0.004 0.000 2.205 51 G HA2 -0.278 3.683 3.960 0.001 0.000 0.261 51 G HA3 -0.278 3.683 3.960 0.001 0.000 0.261 51 G C -0.167 174.723 174.900 -0.018 0.000 0.980 51 G CA 0.685 45.780 45.100 -0.009 0.000 0.632 51 G HN 0.712 nan 8.290 nan 0.000 0.533 52 K N 0.073 120.462 120.400 -0.018 0.000 2.159 52 K HA 0.627 4.947 4.320 0.001 0.000 0.266 52 K C -0.241 176.329 176.600 -0.049 0.000 0.975 52 K CA -1.164 55.107 56.287 -0.028 0.000 0.865 52 K CB 2.246 34.738 32.500 -0.013 0.000 1.087 52 K HN 0.183 nan 8.250 nan 0.000 0.446 53 L N 3.529 124.695 121.223 -0.094 0.000 2.361 53 L HA 0.171 4.511 4.340 0.001 0.000 0.278 53 L C -0.406 176.397 176.870 -0.111 0.000 1.113 53 L CA 0.740 55.468 54.840 -0.186 0.000 0.849 53 L CB 0.141 41.998 42.059 -0.337 0.000 1.155 53 L HN 0.336 nan 8.230 nan 0.000 0.452 54 K N 4.651 125.030 120.400 -0.035 0.000 2.435 54 K HA 0.587 4.907 4.320 0.001 0.000 0.251 54 K C -1.092 175.582 176.600 0.122 0.000 0.954 54 K CA -0.716 55.597 56.287 0.043 0.000 0.820 54 K CB 2.306 34.839 32.500 0.054 0.000 1.292 54 K HN 0.558 nan 8.250 nan 0.000 0.436 55 E N 0.183 120.454 120.200 0.118 0.000 2.369 55 E HA 0.681 5.031 4.350 0.001 0.000 0.270 55 E C -1.341 175.344 176.600 0.142 0.000 0.909 55 E CA -1.105 55.374 56.400 0.131 0.000 0.775 55 E CB 2.566 32.323 29.700 0.095 0.000 1.270 55 E HN 0.612 nan 8.360 nan 0.000 0.445 56 A N 2.436 125.336 122.820 0.132 0.000 2.356 56 A HA 0.687 5.008 4.320 0.001 0.000 0.310 56 A C -1.118 176.567 177.584 0.170 0.000 1.075 56 A CA -0.561 51.574 52.037 0.165 0.000 0.746 56 A CB 0.571 19.659 19.000 0.147 0.000 1.221 56 A HN 0.459 nan 8.150 nan 0.000 0.443 57 L N 1.530 122.881 121.223 0.214 0.000 2.342 57 L HA 0.630 4.971 4.340 0.001 0.000 0.271 57 L C -0.961 176.045 176.870 0.227 0.000 1.008 57 L CA -0.882 54.061 54.840 0.171 0.000 0.818 57 L CB 1.913 44.057 42.059 0.142 0.000 1.296 57 L HN 0.780 nan 8.230 nan 0.000 0.427 58 Y N 0.918 121.170 120.300 -0.081 0.000 2.386 58 Y HA 0.539 5.090 4.550 0.001 0.000 0.334 58 Y C -1.199 174.498 175.900 -0.338 0.000 1.002 58 Y CA -0.655 57.255 58.100 -0.317 0.000 1.068 58 Y CB 1.319 39.613 38.460 -0.277 0.000 1.203 58 Y HN 0.527 nan 8.280 nan 0.000 0.443 59 H N 4.822 123.183 119.070 -1.183 0.000 2.637 59 H HA 0.511 5.068 4.556 0.001 0.000 0.363 59 H C -1.958 172.570 175.328 -1.333 0.000 1.131 59 H CA -0.748 54.633 56.048 -1.112 0.000 1.183 59 H CB 1.880 30.846 29.762 -1.326 0.000 1.637 59 H HN 0.616 nan 8.280 nan 0.000 0.531 60 Y N 1.726 121.345 120.300 -1.136 0.000 2.401 60 Y HA 0.203 4.753 4.550 0.001 0.000 0.330 60 Y C -1.560 173.734 175.900 -1.009 0.000 1.071 60 Y CA -0.991 56.566 58.100 -0.904 0.000 1.049 60 Y CB 1.563 39.602 38.460 -0.702 0.000 1.239 60 Y HN 0.645 nan 8.280 nan 0.000 0.437 61 D N 8.445 128.144 120.400 -1.169 0.000 2.347 61 D HA 0.263 4.904 4.640 0.001 0.000 0.235 61 D C -1.986 173.715 176.300 -0.998 0.000 1.149 61 D CA -2.175 51.276 54.000 -0.916 0.000 0.850 61 D CB 2.138 42.710 40.800 -0.380 0.000 1.061 61 D HN 0.384 nan 8.370 nan 0.000 0.487 62 P HA -0.044 nan 4.420 nan 0.000 0.233 62 P C 0.738 177.897 177.300 -0.235 0.000 1.167 62 P CA 0.646 63.498 63.100 -0.414 0.000 0.770 62 P CB 0.770 32.417 31.700 -0.089 0.000 0.837 63 K N -0.215 120.060 120.400 -0.208 0.000 2.121 63 K HA 0.010 4.331 4.320 0.001 0.000 0.203 63 K C 2.224 178.752 176.600 -0.120 0.000 1.041 63 K CA 1.800 58.021 56.287 -0.111 0.000 0.969 63 K CB -0.537 31.927 32.500 -0.061 0.000 0.799 63 K HN 0.158 nan 8.250 nan 0.000 0.456 64 T N -1.297 113.164 114.554 -0.156 0.000 3.043 64 T HA -0.026 4.324 4.350 0.001 0.000 0.263 64 T C 0.756 175.375 174.700 -0.134 0.000 1.094 64 T CA 0.331 62.364 62.100 -0.113 0.000 1.127 64 T CB -0.024 68.796 68.868 -0.079 0.000 0.905 64 T HN 0.250 nan 8.240 nan 0.000 0.490 65 Q N 0.091 119.723 119.800 -0.280 0.000 2.424 65 Q HA -0.179 4.162 4.340 0.001 0.000 0.234 65 Q C -0.504 175.407 176.000 -0.149 0.000 0.748 65 Q CA 0.877 56.530 55.803 -0.250 0.000 1.286 65 Q CB -2.272 26.479 28.738 0.021 0.000 1.494 65 Q HN 0.685 nan 8.270 nan 0.000 0.683 66 D N 0.960 121.259 120.400 -0.170 0.000 2.458 66 D HA 0.159 4.799 4.640 0.001 0.000 0.243 66 D C -0.617 175.676 176.300 -0.013 0.000 1.146 66 D CA 1.108 55.099 54.000 -0.016 0.000 0.877 66 D CB 0.660 41.485 40.800 0.041 0.000 1.176 66 D HN 0.076 nan 8.370 nan 0.000 0.461 67 T N 4.152 118.791 114.554 0.142 0.000 3.071 67 T HA 0.530 4.881 4.350 0.001 0.000 0.311 67 T C -0.927 173.877 174.700 0.173 0.000 1.042 67 T CA -0.729 61.413 62.100 0.069 0.000 1.028 67 T CB 0.334 69.343 68.868 0.236 0.000 1.068 67 T HN 0.322 nan 8.240 nan 0.000 0.451 68 F N 0.220 120.123 119.950 -0.079 0.000 2.619 68 F HA 0.838 5.365 4.527 0.001 0.000 0.308 68 F C -1.780 173.998 175.800 -0.036 0.000 1.097 68 F CA -1.680 56.330 58.000 0.017 0.000 0.953 68 F CB 1.009 40.008 39.000 -0.001 0.000 1.287 68 F HN 0.425 nan 8.300 nan 0.000 0.446 69 Y N 0.325 120.813 120.300 0.313 0.000 2.487 69 Y HA 0.643 5.193 4.550 0.001 0.000 0.337 69 Y C -0.775 175.291 175.900 0.277 0.000 1.076 69 Y CA -0.490 57.773 58.100 0.273 0.000 1.115 69 Y CB 2.139 40.739 38.460 0.233 0.000 1.235 69 Y HN 0.675 nan 8.280 nan 0.000 0.468 70 D N 0.076 120.725 120.400 0.416 0.000 2.570 70 D HA 0.618 5.259 4.640 0.001 0.000 0.244 70 D C -1.679 174.801 176.300 0.300 0.000 1.178 70 D CA -0.582 53.622 54.000 0.340 0.000 0.881 70 D CB 2.831 43.805 40.800 0.290 0.000 1.453 70 D HN 0.276 nan 8.370 nan 0.000 0.447 71 V N 0.412 120.496 119.914 0.282 0.000 2.888 71 V HA 0.774 4.895 4.120 0.001 0.000 0.309 71 V C -1.484 174.759 176.094 0.250 0.000 1.114 71 V CA -0.138 62.301 62.300 0.232 0.000 0.940 71 V CB 1.987 33.910 31.823 0.166 0.000 1.021 71 V HN 0.668 nan 8.190 nan 0.000 0.426 72 S N 4.117 119.949 115.700 0.219 0.000 2.549 72 S HA 0.501 4.972 4.470 0.001 0.000 0.280 72 S C -1.050 173.605 174.600 0.092 0.000 1.109 72 S CA -0.629 57.677 58.200 0.178 0.000 0.905 72 S CB 1.916 65.246 63.200 0.216 0.000 1.081 72 S HN 0.864 nan 8.310 nan 0.000 0.477 73 E N 2.028 122.259 120.200 0.053 0.000 2.115 73 E HA 0.324 4.675 4.350 0.001 0.000 0.282 73 E C -1.168 175.427 176.600 -0.008 0.000 0.987 73 E CA -0.640 55.767 56.400 0.012 0.000 0.797 73 E CB 0.375 30.078 29.700 0.006 0.000 1.086 73 E HN 0.324 nan 8.360 nan 0.000 0.397 74 L N 4.411 125.611 121.223 -0.038 0.000 2.410 74 L HA 0.081 4.422 4.340 0.001 0.000 0.273 74 L C 0.311 177.193 176.870 0.019 0.000 1.152 74 L CA 0.414 55.235 54.840 -0.032 0.000 0.855 74 L CB 0.923 42.904 42.059 -0.130 0.000 1.129 74 L HN 0.518 nan 8.230 nan 0.000 0.463 75 Q N 2.136 121.980 119.800 0.073 0.000 2.235 75 Q HA 0.484 4.824 4.340 0.001 0.000 0.256 75 Q C -0.828 175.278 176.000 0.177 0.000 0.951 75 Q CA -0.759 55.093 55.803 0.082 0.000 0.890 75 Q CB 2.199 30.952 28.738 0.024 0.000 1.279 75 Q HN 0.309 nan 8.270 nan 0.000 0.444 76 V N 3.144 123.141 119.914 0.138 0.000 2.432 76 V HA 0.080 4.200 4.120 0.001 0.000 0.275 76 V C 0.978 177.063 176.094 -0.016 0.000 1.043 76 V CA -0.165 62.191 62.300 0.093 0.000 0.925 76 V CB 1.086 32.967 31.823 0.098 0.000 0.985 76 V HN 0.681 nan 8.190 nan 0.000 0.466 77 E N 2.488 122.627 120.200 -0.102 0.000 2.201 77 E HA 0.142 4.492 4.350 0.001 0.000 0.193 77 E C 0.683 177.225 176.600 -0.097 0.000 0.957 77 E CA 0.770 57.118 56.400 -0.087 0.000 0.858 77 E CB 0.649 30.299 29.700 -0.083 0.000 0.816 77 E HN 0.833 nan 8.360 nan 0.000 0.475 78 S N -0.651 114.954 115.700 -0.158 0.000 2.643 78 S HA 0.300 4.771 4.470 0.001 0.000 0.266 78 S C -0.990 173.519 174.600 -0.151 0.000 1.130 78 S CA -1.026 57.108 58.200 -0.110 0.000 0.817 78 S CB 0.946 64.097 63.200 -0.083 0.000 1.107 78 S HN 0.024 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 0.518 4.859 4.340 0.001 0.000 0.271 79 L C 1.413 178.271 176.870 -0.020 0.000 1.178 79 L CA 2.360 57.238 54.840 0.064 0.000 0.907 79 L CB -0.508 41.642 42.059 0.152 0.000 1.164 79 L HN 1.761 nan 8.230 nan 0.000 0.482 80 G N 3.167 111.953 108.800 -0.023 0.000 2.162 80 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 80 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 80 G C 0.375 174.984 174.900 -0.486 0.000 0.976 80 G CA 0.422 45.288 45.100 -0.391 0.000 0.655 80 G HN 0.604 nan 8.290 nan 0.000 0.533 81 K N -0.388 119.540 120.400 -0.786 0.000 2.507 81 K HA 0.619 4.939 4.320 0.001 0.000 0.252 81 K C -1.295 174.837 176.600 -0.781 0.000 0.943 81 K CA -0.641 55.321 56.287 -0.541 0.000 0.808 81 K CB 1.583 33.917 32.500 -0.277 0.000 1.142 81 K HN 0.177 nan 8.250 nan 0.000 0.426 82 Y N -0.376 120.011 120.300 0.146 0.000 2.581 82 Y HA 0.367 4.918 4.550 0.002 0.000 0.345 82 Y C 0.007 175.978 175.900 0.118 0.000 1.036 82 Y CA -0.935 57.245 58.100 0.134 0.000 1.042 82 Y CB 2.464 41.040 38.460 0.193 0.000 1.289 82 Y HN 0.300 nan 8.280 nan 0.000 0.471 83 T N 1.930 116.599 114.554 0.191 0.000 2.786 83 T HA 0.739 5.089 4.350 0.001 0.000 0.283 83 T C -0.668 174.046 174.700 0.023 0.000 0.992 83 T CA -0.681 61.485 62.100 0.111 0.000 0.954 83 T CB 0.804 69.688 68.868 0.027 0.000 0.934 83 T HN 0.732 nan 8.240 nan 0.000 0.440 84 A N 4.070 126.812 122.820 -0.131 0.000 2.288 84 A HA 0.676 4.996 4.320 0.001 0.000 0.320 84 A C -0.108 177.440 177.584 -0.059 0.000 1.217 84 A CA -0.867 50.997 52.037 -0.288 0.000 0.840 84 A CB 0.540 18.914 19.000 -1.043 0.000 1.179 84 A HN 0.729 nan 8.150 nan 0.000 0.504 85 N N 2.287 121.007 118.700 0.034 0.000 2.444 85 N HA 0.507 5.247 4.740 0.001 0.000 0.262 85 N C -1.065 174.504 175.510 0.097 0.000 0.974 85 N CA 0.057 53.139 53.050 0.054 0.000 0.933 85 N CB 1.243 39.718 38.487 -0.019 0.000 1.137 85 N HN 0.608 nan 8.380 nan 0.000 0.498 86 F N 0.436 120.487 119.950 0.168 0.000 2.432 86 F HA 0.614 5.141 4.527 0.000 0.000 0.329 86 F C 0.330 176.212 175.800 0.137 0.000 1.076 86 F CA -1.159 56.956 58.000 0.192 0.000 1.018 86 F CB 0.958 40.129 39.000 0.285 0.000 1.201 86 F HN 0.144 nan 8.300 nan 0.000 0.489 87 K N 1.506 122.098 120.400 0.319 0.000 2.345 87 K HA 0.424 4.745 4.320 0.001 0.000 0.255 87 K C -1.359 175.419 176.600 0.297 0.000 0.934 87 K CA -1.039 55.381 56.287 0.221 0.000 0.801 87 K CB 2.455 35.032 32.500 0.130 0.000 1.137 87 K HN 0.774 nan 8.250 nan 0.000 0.424 88 K N 2.697 123.257 120.400 0.266 0.000 2.276 88 K HA 0.199 4.520 4.320 0.001 0.000 0.283 88 K C -0.408 176.313 176.600 0.201 0.000 1.044 88 K CA -0.600 55.837 56.287 0.251 0.000 0.944 88 K CB 0.885 33.500 32.500 0.190 0.000 1.012 88 K HN 0.631 nan 8.250 nan 0.000 0.472 89 V N 0.346 120.398 119.914 0.230 0.000 3.102 89 V HA 0.434 4.554 4.120 0.001 0.000 0.312 89 V C -0.703 175.508 176.094 0.194 0.000 1.135 89 V CA -1.158 61.247 62.300 0.175 0.000 1.022 89 V CB 1.617 33.525 31.823 0.141 0.000 1.056 89 V HN 0.935 nan 8.190 nan 0.000 0.436 90 D N 1.460 121.930 120.400 0.116 0.000 2.414 90 D HA 0.154 4.795 4.640 0.001 0.000 0.251 90 D C 1.134 177.381 176.300 -0.088 0.000 1.252 90 D CA 0.001 54.052 54.000 0.085 0.000 0.999 90 D CB 0.586 41.421 40.800 0.058 0.000 1.093 90 D HN 0.839 nan 8.370 nan 0.000 0.515 91 K N -0.461 119.784 120.400 -0.259 0.000 2.280 91 K HA -0.145 4.175 4.320 0.001 0.000 0.202 91 K C 0.461 176.860 176.600 -0.335 0.000 1.047 91 K CA 0.876 56.767 56.287 -0.660 0.000 0.942 91 K CB -0.352 31.805 32.500 -0.572 0.000 0.739 91 K HN 0.180 nan 8.250 nan 0.000 0.457 92 N N 0.489 119.090 118.700 -0.164 0.000 2.336 92 N HA 0.044 4.785 4.740 0.001 0.000 0.189 92 N C 0.754 176.231 175.510 -0.055 0.000 1.113 92 N CA 0.933 53.926 53.050 -0.094 0.000 0.858 92 N CB 1.029 39.483 38.487 -0.055 0.000 0.970 92 N HN 0.582 nan 8.380 nan 0.000 0.471 93 G N 0.568 109.340 108.800 -0.046 0.000 2.175 93 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 93 G HA3 -0.246 3.714 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 -0.457 44.643 45.100 0.000 0.000 0.641 93 G HN 0.277 nan 8.290 nan 0.000 0.527 94 N N 0.559 119.271 118.700 0.020 0.000 2.497 94 N HA 0.338 5.078 4.740 0.001 0.000 0.268 94 N C 0.515 176.056 175.510 0.051 0.000 1.171 94 N CA 0.015 53.083 53.050 0.031 0.000 0.948 94 N CB 1.823 40.325 38.487 0.025 0.000 1.069 94 N HN 0.107 nan 8.380 nan 0.000 0.460 95 V N 3.314 123.258 119.914 0.050 0.000 2.508 95 V HA 0.023 4.144 4.120 0.001 0.000 0.281 95 V C 1.469 177.600 176.094 0.062 0.000 1.041 95 V CA 0.272 62.609 62.300 0.062 0.000 1.016 95 V CB 0.759 32.613 31.823 0.052 0.000 0.984 95 V HN 0.641 nan 8.190 nan 0.000 0.478 96 K N 3.259 123.706 120.400 0.079 0.000 2.287 96 K HA 0.280 4.600 4.320 0.001 0.000 0.199 96 K C -0.306 176.331 176.600 0.060 0.000 1.061 96 K CA 0.525 56.855 56.287 0.071 0.000 0.976 96 K CB 0.766 33.320 32.500 0.090 0.000 0.898 96 K HN 0.489 nan 8.250 nan 0.000 0.492 97 V N 1.621 121.578 119.914 0.072 0.000 2.524 97 V HA 0.378 4.498 4.120 0.001 0.000 0.297 97 V C -0.545 175.582 176.094 0.055 0.000 1.035 97 V CA -1.250 61.084 62.300 0.056 0.000 0.867 97 V CB 1.331 33.190 31.823 0.060 0.000 1.004 97 V HN 0.230 nan 8.190 nan 0.000 0.426 98 A N 4.057 126.893 122.820 0.028 0.000 2.386 98 A HA 0.575 4.896 4.320 0.001 0.000 0.246 98 A C 0.342 177.917 177.584 -0.015 0.000 1.089 98 A CA -0.200 51.846 52.037 0.016 0.000 0.790 98 A CB 0.386 19.390 19.000 0.006 0.000 1.042 98 A HN 0.849 nan 8.150 nan 0.000 0.497 99 V N 1.663 121.564 119.914 -0.022 0.000 2.584 99 V HA 0.304 4.424 4.120 0.001 0.000 0.303 99 V C 0.992 177.038 176.094 -0.080 0.000 1.035 99 V CA 1.387 63.644 62.300 -0.071 0.000 1.172 99 V CB -0.011 31.788 31.823 -0.040 0.000 0.896 99 V HN 1.171 nan 8.190 nan 0.000 0.486 100 T N 2.870 117.347 114.554 -0.127 0.000 2.952 100 T HA 0.724 5.075 4.350 0.001 0.000 0.305 100 T C -0.356 174.293 174.700 -0.085 0.000 1.064 100 T CA -0.229 61.817 62.100 -0.090 0.000 1.008 100 T CB 1.630 70.452 68.868 -0.078 0.000 1.078 100 T HN 1.154 nan 8.240 nan 0.000 0.459 101 A N 1.490 124.282 122.820 -0.048 0.000 2.567 101 A HA 0.529 4.850 4.320 0.001 0.000 0.240 101 A C 1.706 179.294 177.584 0.006 0.000 1.053 101 A CA 0.684 52.706 52.037 -0.026 0.000 0.755 101 A CB -1.277 17.709 19.000 -0.023 0.000 0.978 101 A HN 2.583 nan 8.150 nan 0.000 0.507 102 G N 1.888 110.731 108.800 0.072 0.000 2.176 102 G HA2 -0.229 3.731 3.960 0.001 0.000 0.253 102 G HA3 -0.229 3.731 3.960 0.001 0.000 0.253 102 G C 0.033 175.014 174.900 0.135 0.000 0.979 102 G CA 0.349 45.540 45.100 0.152 0.000 0.641 102 G HN 0.858 nan 8.290 nan 0.000 0.530 103 N N 0.624 119.323 118.700 -0.002 0.000 2.527 103 N HA 0.627 5.367 4.740 0.001 0.000 0.236 103 N C -0.516 174.870 175.510 -0.206 0.000 0.999 103 N CA -0.176 52.734 53.050 -0.232 0.000 0.935 103 N CB 0.615 38.708 38.487 -0.658 0.000 1.132 103 N HN 0.707 nan 8.380 nan 0.000 0.511 104 Y N 0.024 120.420 120.300 0.159 0.000 2.638 104 Y HA 0.652 5.202 4.550 0.000 0.000 0.335 104 Y C -1.684 174.582 175.900 0.609 0.000 1.155 104 Y CA -1.636 56.645 58.100 0.303 0.000 1.046 104 Y CB 0.702 39.204 38.460 0.070 0.000 1.303 104 Y HN 0.295 nan 8.280 nan 0.000 0.460 105 Y N -0.552 120.022 120.300 0.456 0.000 2.499 105 Y HA 0.790 5.340 4.550 0.001 0.000 0.347 105 Y C -0.313 175.843 175.900 0.427 0.000 0.987 105 Y CA -1.080 57.200 58.100 0.301 0.000 1.044 105 Y CB 1.368 39.947 38.460 0.198 0.000 1.245 105 Y HN 0.885 nan 8.280 nan 0.000 0.461 106 T N 0.106 114.949 114.554 0.482 0.000 2.913 106 T HA 0.604 4.954 4.350 0.001 0.000 0.287 106 T C -1.240 173.776 174.700 0.527 0.000 1.008 106 T CA -0.326 62.023 62.100 0.416 0.000 1.067 106 T CB 1.110 70.194 68.868 0.360 0.000 0.996 106 T HN 0.698 nan 8.240 nan 0.000 0.513 107 F N 1.025 121.149 119.950 0.291 0.000 2.653 107 F HA 0.494 5.022 4.527 0.001 0.000 0.327 107 F C -0.926 175.010 175.800 0.228 0.000 1.195 107 F CA -0.360 57.827 58.000 0.311 0.000 0.993 107 F CB 1.982 41.231 39.000 0.415 0.000 1.259 107 F HN 0.790 nan 8.300 nan 0.000 0.478 108 T N 5.557 119.981 114.554 -0.216 0.000 2.841 108 T HA 0.436 4.786 4.350 0.001 0.000 0.285 108 T C -0.995 173.430 174.700 -0.458 0.000 0.991 108 T CA -0.592 61.370 62.100 -0.230 0.000 0.966 108 T CB 1.684 70.478 68.868 -0.124 0.000 0.962 108 T HN 0.278 nan 8.240 nan 0.000 0.438 109 V N 5.508 125.108 119.914 -0.524 0.000 2.339 109 V HA 0.166 4.286 4.120 0.001 0.000 0.261 109 V C 1.243 177.080 176.094 -0.429 0.000 1.058 109 V CA -0.108 61.803 62.300 -0.648 0.000 0.897 109 V CB 0.236 31.403 31.823 -1.093 0.000 1.052 109 V HN 0.967 nan 8.190 nan 0.000 0.480 110 M N 3.853 123.323 119.600 -0.216 0.000 2.349 110 M HA 0.120 4.600 4.480 0.001 0.000 0.266 110 M C 0.266 176.596 176.300 0.050 0.000 1.076 110 M CA 1.409 56.675 55.300 -0.056 0.000 1.126 110 M CB 0.207 32.833 32.600 0.043 0.000 1.392 110 M HN 0.686 nan 8.290 nan 0.000 0.440 111 Y N -0.486 119.760 120.300 -0.090 0.000 2.521 111 Y HA 0.594 5.145 4.550 0.000 0.000 0.328 111 Y C -2.138 173.767 175.900 0.009 0.000 1.151 111 Y CA -1.450 56.640 58.100 -0.015 0.000 1.054 111 Y CB 1.051 39.503 38.460 -0.013 0.000 1.338 111 Y HN -0.076 nan 8.280 nan 0.000 0.453 112 A N 4.567 126.756 122.820 -1.052 0.000 2.589 112 A HA 0.680 5.000 4.320 0.001 0.000 0.296 112 A C -1.779 175.455 177.584 -0.584 0.000 1.062 112 A CA -0.026 51.534 52.037 -0.795 0.000 0.686 112 A CB 1.515 20.501 19.000 -0.024 0.000 1.282 112 A HN 0.974 nan 8.150 nan 0.000 0.404 113 D N -0.560 119.680 120.400 -0.266 0.000 2.904 113 D HA 0.271 4.912 4.640 0.001 0.000 0.290 113 D C -0.488 175.913 176.300 0.167 0.000 1.180 113 D CA -0.215 53.809 54.000 0.041 0.000 1.065 113 D CB 0.019 40.904 40.800 0.143 0.000 1.386 113 D HN 0.228 nan 8.370 nan 0.000 0.599 114 D N -1.027 119.450 120.400 0.128 0.000 2.363 114 D HA -0.002 4.638 4.640 0.001 0.000 0.226 114 D C 1.010 177.351 176.300 0.068 0.000 1.020 114 D CA 1.043 55.093 54.000 0.084 0.000 0.892 114 D CB 0.399 41.223 40.800 0.039 0.000 0.900 114 D HN 0.397 nan 8.370 nan 0.000 0.531 115 S N -1.156 114.641 115.700 0.163 0.000 2.631 115 S HA 0.097 4.568 4.470 0.001 0.000 0.246 115 S C 0.668 175.495 174.600 0.380 0.000 1.068 115 S CA -0.307 57.991 58.200 0.162 0.000 0.995 115 S CB 0.766 64.040 63.200 0.123 0.000 0.944 115 S HN 0.092 nan 8.310 nan 0.000 0.529 116 S N 0.249 116.236 115.700 0.479 0.000 2.579 116 S HA 0.924 5.395 4.470 0.001 0.000 0.272 116 S C -0.837 173.869 174.600 0.176 0.000 1.141 116 S CA -0.358 58.102 58.200 0.433 0.000 0.843 116 S CB 1.512 64.922 63.200 0.351 0.000 1.122 116 S HN 1.383 nan 8.310 nan 0.000 0.468 117 A N 0.338 123.178 122.820 0.033 0.000 2.610 117 A HA 0.807 5.127 4.320 0.001 0.000 0.291 117 A C -2.076 175.544 177.584 0.060 0.000 1.086 117 A CA -0.699 51.234 52.037 -0.172 0.000 0.677 117 A CB 1.452 20.119 19.000 -0.556 0.000 1.278 117 A HN 1.554 nan 8.150 nan 0.000 0.414 118 L N 1.779 123.070 121.223 0.114 0.000 2.381 118 L HA 0.872 5.213 4.340 0.001 0.000 0.274 118 L C -0.777 176.093 176.870 -0.000 0.000 0.988 118 L CA -0.429 54.490 54.840 0.131 0.000 0.824 118 L CB 1.314 43.499 42.059 0.210 0.000 1.263 118 L HN 0.811 nan 8.230 nan 0.000 0.410 119 I N 0.909 121.469 120.570 -0.016 0.000 2.785 119 I HA 0.581 4.751 4.170 0.001 0.000 0.302 119 I C -1.339 174.748 176.117 -0.050 0.000 1.069 119 I CA -0.656 60.517 61.300 -0.213 0.000 1.045 119 I CB 2.154 39.855 38.000 -0.497 0.000 1.236 119 I HN 0.713 nan 8.210 nan 0.000 0.429 120 H N 3.203 122.104 119.070 -0.281 0.000 2.495 120 H HA 0.597 5.153 4.556 0.001 0.000 0.348 120 H C -1.611 173.547 175.328 -0.284 0.000 1.113 120 H CA -0.197 55.657 56.048 -0.324 0.000 1.195 120 H CB 2.154 31.722 29.762 -0.324 0.000 1.521 120 H HN 0.914 nan 8.280 nan 0.000 0.509 121 T N 1.925 116.057 114.554 -0.704 0.000 2.881 121 T HA 0.363 4.714 4.350 0.001 0.000 0.290 121 T C -0.851 173.503 174.700 -0.577 0.000 1.000 121 T CA -0.753 61.137 62.100 -0.350 0.000 0.978 121 T CB 0.440 69.270 68.868 -0.063 0.000 0.997 121 T HN 0.551 nan 8.240 nan 0.000 0.443 122 c N 5.173 123.638 118.600 -0.225 0.000 2.281 122 c HA 0.722 5.293 4.570 0.001 0.000 0.323 122 c C -0.038 173.999 174.090 -0.089 0.000 1.270 122 c CA -0.871 55.351 56.329 -0.179 0.000 1.559 122 c CB -0.704 41.751 42.510 -0.093 0.000 2.239 122 c HN 1.002 nan 8.230 nan 0.000 0.488 123 L N 7.327 128.437 121.223 -0.188 0.000 2.305 123 L HA 0.502 4.842 4.340 0.001 0.000 0.281 123 L C -0.275 176.389 176.870 -0.342 0.000 1.085 123 L CA 0.716 55.475 54.840 -0.135 0.000 0.813 123 L CB 0.264 42.228 42.059 -0.159 0.000 1.157 123 L HN 0.636 nan 8.230 nan 0.000 0.436 124 H N 5.342 124.296 119.070 -0.193 0.000 2.646 124 H HA 0.330 4.886 4.556 0.000 0.000 0.328 124 H C -0.934 174.364 175.328 -0.049 0.000 0.998 124 H CA -0.672 55.235 56.048 -0.234 0.000 1.225 124 H CB 1.533 30.934 29.762 -0.602 0.000 1.457 124 H HN 0.520 nan 8.280 nan 0.000 0.505 125 K N 2.923 123.377 120.400 0.091 0.000 2.664 125 K HA 0.345 4.665 4.320 0.001 0.000 0.234 125 K C 0.676 177.314 176.600 0.065 0.000 0.980 125 K CA 0.019 56.383 56.287 0.129 0.000 0.996 125 K CB 0.778 33.355 32.500 0.129 0.000 1.190 125 K HN 0.888 nan 8.250 nan 0.000 0.479 126 G N 3.785 112.622 108.800 0.063 0.000 2.629 126 G HA2 -0.437 3.523 3.960 0.001 0.000 0.313 126 G HA3 -0.437 3.523 3.960 0.001 0.000 0.313 126 G C 0.212 175.137 174.900 0.042 0.000 1.217 126 G CA 0.609 45.734 45.100 0.041 0.000 0.994 126 G HN 0.838 nan 8.290 nan 0.000 0.549 127 N N 0.393 119.107 118.700 0.023 0.000 2.234 127 N HA 0.240 4.980 4.740 0.001 0.000 0.227 127 N C 0.605 176.117 175.510 0.003 0.000 1.151 127 N CA 0.056 53.117 53.050 0.019 0.000 0.865 127 N CB 0.670 39.165 38.487 0.014 0.000 1.066 127 N HN 0.569 nan 8.380 nan 0.000 0.515 128 K N 1.971 122.367 120.400 -0.007 0.000 2.414 128 K HA -0.041 4.280 4.320 0.001 0.000 0.272 128 K C -0.883 175.697 176.600 -0.035 0.000 0.993 128 K CA 0.054 56.324 56.287 -0.029 0.000 0.964 128 K CB 0.651 33.123 32.500 -0.046 0.000 0.925 128 K HN 0.027 nan 8.250 nan 0.000 0.487 129 D N 3.414 123.788 120.400 -0.044 0.000 2.392 129 D HA 0.341 4.981 4.640 0.001 0.000 0.228 129 D C -1.254 174.998 176.300 -0.080 0.000 1.074 129 D CA -0.290 53.679 54.000 -0.052 0.000 0.838 129 D CB 0.242 41.022 40.800 -0.034 0.000 1.067 129 D HN 0.428 nan 8.370 nan 0.000 0.511 130 L N 2.511 123.663 121.223 -0.118 0.000 2.341 130 L HA 0.838 5.179 4.340 0.001 0.000 0.267 130 L C 0.911 177.690 176.870 -0.153 0.000 1.009 130 L CA -0.931 53.820 54.840 -0.149 0.000 0.819 130 L CB 2.365 44.307 42.059 -0.195 0.000 1.323 130 L HN 0.427 nan 8.230 nan 0.000 0.425 131 G N -0.889 107.826 108.800 -0.140 0.000 2.667 131 G HA2 0.356 4.316 3.960 0.001 0.000 0.310 131 G HA3 0.356 4.316 3.960 0.001 0.000 0.310 131 G C -1.122 173.680 174.900 -0.164 0.000 1.259 131 G CA -0.602 44.427 45.100 -0.118 0.000 1.019 131 G HN 0.546 nan 8.290 nan 0.000 0.496 132 D N 0.191 120.515 120.400 -0.127 0.000 2.412 132 D HA 0.092 4.732 4.640 0.001 0.000 0.257 132 D C -0.611 175.485 176.300 -0.339 0.000 1.217 132 D CA 0.521 54.386 54.000 -0.226 0.000 0.897 132 D CB 1.812 42.610 40.800 -0.002 0.000 1.132 132 D HN 0.021 nan 8.370 nan 0.000 0.493 133 L N 4.647 125.541 121.223 -0.548 0.000 2.325 133 L HA 0.299 4.640 4.340 0.001 0.000 0.281 133 L C -1.529 175.070 176.870 -0.451 0.000 1.004 133 L CA -0.668 53.952 54.840 -0.367 0.000 0.823 133 L CB 0.942 42.833 42.059 -0.281 0.000 1.236 133 L HN 0.174 nan 8.230 nan 0.000 0.415 134 Y N 3.719 123.968 120.300 -0.084 0.000 2.361 134 Y HA 0.791 5.341 4.550 0.000 0.000 0.332 134 Y C 0.341 176.325 175.900 0.141 0.000 1.101 134 Y CA -0.387 57.739 58.100 0.044 0.000 1.137 134 Y CB 1.971 40.503 38.460 0.120 0.000 1.207 134 Y HN 0.729 nan 8.280 nan 0.000 0.463 135 A N 2.058 125.091 122.820 0.355 0.000 2.398 135 A HA 0.705 5.025 4.320 0.001 0.000 0.301 135 A C -1.622 176.162 177.584 0.333 0.000 1.041 135 A CA -0.713 51.535 52.037 0.353 0.000 0.711 135 A CB 0.934 20.053 19.000 0.197 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.618 123.757 119.914 0.374 0.000 2.432 136 V HA 0.390 4.510 4.120 0.001 0.000 0.275 136 V C -0.041 176.188 176.094 0.225 0.000 1.043 136 V CA -0.003 62.448 62.300 0.251 0.000 0.925 136 V CB 0.828 32.793 31.823 0.237 0.000 0.985 136 V HN 0.722 nan 8.190 nan 0.000 0.466 137 L N 4.855 126.175 121.223 0.163 0.000 2.330 137 L HA 0.687 5.027 4.340 0.001 0.000 0.271 137 L C -0.078 176.992 176.870 0.333 0.000 1.013 137 L CA -0.536 54.427 54.840 0.205 0.000 0.816 137 L CB 1.835 43.893 42.059 -0.002 0.000 1.287 137 L HN 0.585 nan 8.230 nan 0.000 0.435 138 N N 0.276 119.254 118.700 0.462 0.000 2.329 138 N HA 0.309 5.049 4.740 0.001 0.000 0.282 138 N C 0.067 175.839 175.510 0.436 0.000 1.198 138 N CA -0.630 52.696 53.050 0.460 0.000 0.790 138 N CB 2.555 41.209 38.487 0.277 0.000 1.579 138 N HN 0.506 nan 8.380 nan 0.000 0.475 139 R N 0.414 121.026 120.500 0.186 0.000 2.189 139 R HA 0.028 4.369 4.340 0.001 0.000 0.218 139 R C 0.249 176.649 176.300 0.167 0.000 1.074 139 R CA 0.641 56.710 56.100 -0.052 0.000 0.991 139 R CB -0.780 29.371 30.300 -0.248 0.000 0.883 139 R HN 0.482 nan 8.270 nan 0.000 0.457 140 N N 1.570 120.367 118.700 0.162 0.000 2.424 140 N HA 0.012 4.752 4.740 0.001 0.000 0.271 140 N C 0.775 176.286 175.510 0.002 0.000 0.985 140 N CA -0.085 53.009 53.050 0.073 0.000 0.921 140 N CB 1.532 40.038 38.487 0.032 0.000 1.149 140 N HN 0.066 nan 8.380 nan 0.000 0.492 141 K N 2.121 122.315 120.400 -0.344 0.000 2.280 141 K HA -0.068 4.252 4.320 0.001 0.000 0.202 141 K C -0.253 176.258 176.600 -0.148 0.000 1.047 141 K CA 1.245 57.212 56.287 -0.533 0.000 0.942 141 K CB 0.263 32.126 32.500 -1.061 0.000 0.739 141 K HN 0.350 nan 8.250 nan 0.000 0.457 142 D N 0.981 121.330 120.400 -0.086 0.000 2.349 142 D HA 0.128 4.768 4.640 0.001 0.000 0.214 142 D C -0.147 176.165 176.300 0.020 0.000 1.063 142 D CA 0.115 54.104 54.000 -0.017 0.000 0.847 142 D CB 0.652 41.438 40.800 -0.024 0.000 0.933 142 D HN 0.353 nan 8.370 nan 0.000 0.513 143 A N 1.089 123.930 122.820 0.036 0.000 2.454 143 A HA 0.517 4.837 4.320 0.001 0.000 0.260 143 A C 0.620 178.243 177.584 0.065 0.000 1.106 143 A CA -0.325 51.743 52.037 0.051 0.000 0.780 143 A CB 0.365 19.405 19.000 0.066 0.000 1.044 143 A HN 0.152 nan 8.150 nan 0.000 0.498 144 A N 2.429 125.278 122.820 0.049 0.000 2.445 144 A HA 0.541 4.861 4.320 0.001 0.000 0.242 144 A C 0.931 178.521 177.584 0.010 0.000 1.075 144 A CA 0.211 52.278 52.037 0.049 0.000 0.777 144 A CB -0.122 18.899 19.000 0.035 0.000 1.013 144 A HN 2.171 nan 8.150 nan 0.000 0.493 145 A N 2.113 124.914 122.820 -0.031 0.000 2.524 145 A HA 0.500 4.820 4.320 0.001 0.000 0.250 145 A C 0.962 178.413 177.584 -0.223 0.000 1.078 145 A CA 0.400 52.324 52.037 -0.188 0.000 0.761 145 A CB -0.509 18.169 19.000 -0.537 0.000 1.012 145 A HN 1.594 nan 8.150 nan 0.000 0.500 146 G N 0.484 109.192 108.800 -0.154 0.000 2.557 146 G HA2 0.315 4.276 3.960 0.001 0.000 0.292 146 G HA3 0.315 4.276 3.960 0.001 0.000 0.292 146 G C 0.491 175.277 174.900 -0.190 0.000 1.237 146 G CA -0.133 44.890 45.100 -0.128 0.000 0.978 146 G HN 0.715 nan 8.290 nan 0.000 0.498 147 D N -0.582 119.734 120.400 -0.140 0.000 2.144 147 D HA -0.091 4.549 4.640 0.001 0.000 0.199 147 D C 2.305 178.489 176.300 -0.192 0.000 0.984 147 D CA 0.920 54.827 54.000 -0.156 0.000 0.834 147 D CB 0.229 40.967 40.800 -0.103 0.000 0.955 147 D HN 0.373 nan 8.370 nan 0.000 0.465 148 K N 0.465 120.764 120.400 -0.168 0.000 2.002 148 K HA -0.101 4.219 4.320 0.001 0.000 0.209 148 K C 2.145 178.428 176.600 -0.529 0.000 1.048 148 K CA 0.621 56.757 56.287 -0.252 0.000 0.930 148 K CB -0.308 32.146 32.500 -0.077 0.000 0.714 148 K HN -0.024 nan 8.250 nan 0.000 0.438 149 V N 1.951 121.607 119.914 -0.430 0.000 2.453 149 V HA -0.203 3.917 4.120 0.001 0.000 0.247 149 V C 1.829 177.659 176.094 -0.439 0.000 1.048 149 V CA 1.652 63.658 62.300 -0.491 0.000 1.049 149 V CB -0.193 31.569 31.823 -0.101 0.000 0.672 149 V HN 0.264 nan 8.190 nan 0.000 0.457 150 K N -0.246 119.888 120.400 -0.444 0.000 2.097 150 K HA -0.121 4.200 4.320 0.001 0.000 0.206 150 K C 2.315 178.739 176.600 -0.293 0.000 1.049 150 K CA 1.665 57.680 56.287 -0.454 0.000 0.933 150 K CB -0.295 31.916 32.500 -0.482 0.000 0.717 150 K HN 0.432 nan 8.250 nan 0.000 0.442 151 S N 0.975 116.511 115.700 -0.274 0.000 2.382 151 S HA -0.143 4.328 4.470 0.001 0.000 0.228 151 S C 2.119 176.590 174.600 -0.216 0.000 1.027 151 S CA 1.217 59.291 58.200 -0.209 0.000 0.991 151 S CB -0.189 62.900 63.200 -0.186 0.000 0.823 151 S HN 0.433 nan 8.310 nan 0.000 0.469 152 A N 1.083 123.712 122.820 -0.319 0.000 1.933 152 A HA -0.038 4.283 4.320 0.001 0.000 0.218 152 A C 2.309 179.802 177.584 -0.152 0.000 1.175 152 A CA 1.348 53.229 52.037 -0.259 0.000 0.628 152 A CB -0.833 17.911 19.000 -0.426 0.000 0.814 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 V N -0.560 119.249 119.914 -0.175 0.000 2.295 153 V HA -0.233 3.887 4.120 0.001 0.000 0.246 153 V C 2.800 178.845 176.094 -0.083 0.000 1.049 153 V CA 2.327 64.552 62.300 -0.125 0.000 1.024 153 V CB -0.841 30.863 31.823 -0.198 0.000 0.648 153 V HN 0.652 nan 8.190 nan 0.000 0.447 154 S N -0.149 115.498 115.700 -0.088 0.000 2.359 154 S HA -0.230 4.240 4.470 0.001 0.000 0.224 154 S C 2.107 176.674 174.600 -0.054 0.000 1.035 154 S CA 1.716 59.881 58.200 -0.059 0.000 1.018 154 S CB -0.417 62.744 63.200 -0.064 0.000 0.876 154 S HN 0.640 nan 8.310 nan 0.000 0.448 155 A N 0.547 123.328 122.820 -0.065 0.000 2.070 155 A HA 0.265 4.585 4.320 0.001 0.000 0.220 155 A C 2.060 179.623 177.584 -0.035 0.000 1.159 155 A CA 1.547 53.556 52.037 -0.047 0.000 0.656 155 A CB -0.786 18.185 19.000 -0.049 0.000 0.800 155 A HN 0.705 nan 8.150 nan 0.000 0.453 156 A N -1.601 121.193 122.820 -0.043 0.000 2.278 156 A HA 0.369 4.690 4.320 0.001 0.000 0.212 156 A C 1.057 178.609 177.584 -0.052 0.000 1.213 156 A CA 1.056 53.067 52.037 -0.042 0.000 0.840 156 A CB -0.798 18.167 19.000 -0.059 0.000 0.866 156 A HN 0.855 nan 8.150 nan 0.000 0.489 157 T N -0.759 113.770 114.554 -0.041 0.000 4.194 157 T HA -0.156 4.194 4.350 0.001 0.000 0.339 157 T C 0.007 174.684 174.700 -0.038 0.000 0.757 157 T CA 1.236 63.317 62.100 -0.031 0.000 1.931 157 T CB -2.319 66.537 68.868 -0.020 0.000 1.886 157 T HN 0.436 nan 8.240 nan 0.000 0.878 158 L N -0.136 121.061 121.223 -0.042 0.000 2.271 158 L HA 0.729 5.070 4.340 0.001 0.000 0.265 158 L C 0.205 177.101 176.870 0.044 0.000 1.013 158 L CA -1.178 53.657 54.840 -0.009 0.000 0.820 158 L CB 1.193 43.239 42.059 -0.022 0.000 1.352 158 L HN -0.031 nan 8.230 nan 0.000 0.443 159 E N 0.448 120.710 120.200 0.104 0.000 2.185 159 E HA 0.132 4.483 4.350 0.001 0.000 0.261 159 E C 0.036 176.737 176.600 0.168 0.000 0.879 159 E CA -0.414 56.046 56.400 0.099 0.000 0.756 159 E CB 1.773 31.508 29.700 0.057 0.000 1.152 159 E HN 0.427 nan 8.360 nan 0.000 0.416 160 F N 3.378 123.293 119.950 -0.058 0.000 2.202 160 F HA -0.260 4.268 4.527 0.000 0.000 0.301 160 F C 2.154 177.958 175.800 0.007 0.000 1.082 160 F CA 2.028 59.919 58.000 -0.182 0.000 1.313 160 F CB 0.072 38.900 39.000 -0.287 0.000 1.024 160 F HN 0.435 nan 8.300 nan 0.000 0.495 161 S N -0.433 115.243 115.700 -0.039 0.000 2.440 161 S HA -0.243 4.227 4.470 0.001 0.000 0.238 161 S C 1.762 176.298 174.600 -0.106 0.000 1.010 161 S CA 1.409 59.558 58.200 -0.085 0.000 0.972 161 S CB -0.679 62.519 63.200 -0.003 0.000 0.774 161 S HN 0.569 nan 8.310 nan 0.000 0.501 162 K N -0.317 120.063 120.400 -0.033 0.000 2.379 162 K HA 0.254 4.574 4.320 0.001 0.000 0.194 162 K C -0.475 176.076 176.600 -0.081 0.000 1.031 162 K CA -0.212 56.050 56.287 -0.041 0.000 1.037 162 K CB 0.002 32.492 32.500 -0.018 0.000 0.824 162 K HN 0.308 nan 8.250 nan 0.000 0.516 163 F N 1.651 121.374 119.950 -0.378 0.000 2.459 163 F HA 0.117 4.645 4.527 0.001 0.000 0.346 163 F C 0.966 176.500 175.800 -0.443 0.000 1.128 163 F CA -0.738 57.019 58.000 -0.405 0.000 1.268 163 F CB 0.333 39.031 39.000 -0.505 0.000 1.161 163 F HN -0.168 nan 8.300 nan 0.000 0.583 164 I N 2.272 122.613 120.570 -0.381 0.000 2.342 164 I HA 0.100 4.271 4.170 0.001 0.000 0.291 164 I C 0.389 176.271 176.117 -0.393 0.000 1.010 164 I CA -0.309 60.699 61.300 -0.485 0.000 1.308 164 I CB 1.159 38.624 38.000 -0.892 0.000 1.400 164 I HN 0.449 nan 8.210 nan 0.000 0.488 165 S N 3.502 119.099 115.700 -0.172 0.000 2.584 165 S HA 0.163 4.633 4.470 0.001 0.000 0.273 165 S C 1.171 175.808 174.600 0.062 0.000 1.311 165 S CA -0.423 57.767 58.200 -0.017 0.000 1.034 165 S CB 0.870 64.083 63.200 0.022 0.000 0.939 165 S HN 0.782 nan 8.310 nan 0.000 0.513 166 T N 1.155 115.815 114.554 0.177 0.000 3.086 166 T HA 0.131 4.481 4.350 0.001 0.000 0.250 166 T C 1.304 176.108 174.700 0.173 0.000 1.074 166 T CA 0.119 62.363 62.100 0.239 0.000 0.988 166 T CB -0.188 68.877 68.868 0.329 0.000 0.988 166 T HN 0.782 nan 8.240 nan 0.000 0.530 167 K N 1.516 121.994 120.400 0.130 0.000 2.365 167 K HA 0.048 4.368 4.320 0.001 0.000 0.199 167 K C 1.160 177.807 176.600 0.078 0.000 1.045 167 K CA 0.856 57.205 56.287 0.104 0.000 0.962 167 K CB -0.069 32.483 32.500 0.087 0.000 0.759 167 K HN 0.384 nan 8.250 nan 0.000 0.469 168 E N 0.813 121.055 120.200 0.072 0.000 2.437 168 E HA 0.104 4.454 4.350 0.001 0.000 0.195 168 E C -0.024 176.608 176.600 0.053 0.000 1.029 168 E CA -0.285 56.146 56.400 0.052 0.000 0.948 168 E CB 0.323 30.047 29.700 0.040 0.000 1.082 168 E HN 0.325 nan 8.360 nan 0.000 0.456 169 N N 0.824 119.565 118.700 0.068 0.000 2.203 169 N HA 0.048 4.788 4.740 0.001 0.000 0.207 169 N C -0.458 175.083 175.510 0.051 0.000 1.130 169 N CA 0.052 53.140 53.050 0.063 0.000 0.861 169 N CB 0.304 38.842 38.487 0.085 0.000 1.005 169 N HN 0.207 nan 8.380 nan 0.000 0.507 170 N N -0.467 118.255 118.700 0.036 0.000 2.714 170 N HA -0.177 4.564 4.740 0.001 0.000 0.250 170 N C -0.842 174.650 175.510 -0.029 0.000 1.117 170 N CA 0.217 53.273 53.050 0.010 0.000 0.719 170 N CB -1.711 36.781 38.487 0.008 0.000 1.081 170 N HN 0.223 nan 8.380 nan 0.000 0.557 171 c N 1.283 119.863 118.600 -0.033 0.000 2.576 171 c HA 0.573 5.143 4.570 0.001 0.000 0.401 171 c C 1.328 175.169 174.090 -0.415 0.000 1.314 171 c CA -0.523 55.678 56.329 -0.214 0.000 1.855 171 c CB -0.654 41.748 42.510 -0.179 0.000 2.537 171 c HN 0.447 nan 8.230 nan 0.000 0.578 172 A N 3.625 126.145 122.820 -0.501 0.000 2.311 172 A HA 0.865 5.185 4.320 0.001 0.000 0.334 172 A C -1.218 175.977 177.584 -0.649 0.000 1.139 172 A CA -0.327 51.477 52.037 -0.389 0.000 0.830 172 A CB 0.601 19.468 19.000 -0.222 0.000 1.234 172 A HN 0.807 nan 8.150 nan 0.000 0.483 173 Y N -0.429 119.807 120.300 -0.108 0.000 2.536 173 Y HA 0.432 4.982 4.550 0.001 0.000 0.347 173 Y C -0.319 175.482 175.900 -0.165 0.000 1.000 173 Y CA -0.788 57.209 58.100 -0.173 0.000 1.051 173 Y CB 2.019 40.507 38.460 0.046 0.000 1.259 173 Y HN 0.635 nan 8.280 nan 0.000 0.468 174 D N 1.475 121.820 120.400 -0.092 0.000 2.499 174 D HA 0.159 4.799 4.640 0.001 0.000 0.225 174 D C 0.147 176.450 176.300 0.004 0.000 1.124 174 D CA -0.047 53.929 54.000 -0.039 0.000 0.938 174 D CB 0.161 40.931 40.800 -0.050 0.000 1.014 174 D HN 0.516 nan 8.370 nan 0.000 0.517 175 N N 2.310 121.032 118.700 0.037 0.000 2.223 175 N HA -0.142 4.599 4.740 0.001 0.000 0.185 175 N C 0.882 176.384 175.510 -0.013 0.000 1.016 175 N CA 0.800 53.859 53.050 0.016 0.000 0.863 175 N CB 0.178 38.685 38.487 0.034 0.000 0.983 175 N HN 0.540 nan 8.380 nan 0.000 0.429 176 D N 0.240 120.631 120.400 -0.015 0.000 2.117 176 D HA -0.104 4.536 4.640 0.001 0.000 0.197 176 D C 1.854 178.131 176.300 -0.038 0.000 0.987 176 D CA 0.774 54.757 54.000 -0.028 0.000 0.829 176 D CB -0.318 40.465 40.800 -0.028 0.000 0.961 176 D HN 0.128 nan 8.370 nan 0.000 0.460 177 S N 0.460 116.130 115.700 -0.051 0.000 2.359 177 S HA -0.143 4.327 4.470 0.001 0.000 0.223 177 S C 2.237 176.811 174.600 -0.044 0.000 1.039 177 S CA 0.826 58.968 58.200 -0.097 0.000 1.042 177 S CB -0.402 62.690 63.200 -0.180 0.000 0.915 177 S HN 0.172 nan 8.310 nan 0.000 0.439 178 L N 0.793 122.030 121.223 0.025 0.000 2.042 178 L HA -0.148 4.192 4.340 0.001 0.000 0.210 178 L C 2.750 179.630 176.870 0.016 0.000 1.076 178 L CA 1.657 56.535 54.840 0.063 0.000 0.749 178 L CB -0.456 41.630 42.059 0.045 0.000 0.893 178 L HN 0.324 nan 8.230 nan 0.000 0.432 179 K N -0.721 119.669 120.400 -0.016 0.000 2.057 179 K HA -0.175 4.146 4.320 0.001 0.000 0.207 179 K C 2.361 178.954 176.600 -0.012 0.000 1.049 179 K CA 1.676 57.950 56.287 -0.022 0.000 0.931 179 K CB -0.246 32.231 32.500 -0.038 0.000 0.714 179 K HN 0.179 nan 8.250 nan 0.000 0.440 180 S N 0.992 116.681 115.700 -0.019 0.000 2.428 180 S HA -0.026 4.445 4.470 0.001 0.000 0.230 180 S C 1.885 176.480 174.600 -0.009 0.000 1.014 180 S CA 0.550 58.739 58.200 -0.019 0.000 0.957 180 S CB -0.147 63.035 63.200 -0.031 0.000 0.784 180 S HN 0.209 nan 8.310 nan 0.000 0.499 181 L N 1.005 122.227 121.223 -0.003 0.000 2.265 181 L HA -0.006 4.334 4.340 0.001 0.000 0.215 181 L C 2.231 179.128 176.870 0.045 0.000 1.117 181 L CA 0.679 55.532 54.840 0.022 0.000 0.782 181 L CB -0.477 41.610 42.059 0.047 0.000 0.914 181 L HN 0.371 nan 8.230 nan 0.000 0.441 182 L N -0.293 120.954 121.223 0.041 0.000 2.187 182 L HA -0.210 4.130 4.340 0.001 0.000 0.213 182 L C 2.598 179.490 176.870 0.037 0.000 1.100 182 L CA 1.847 56.715 54.840 0.047 0.000 0.765 182 L CB -0.829 41.254 42.059 0.040 0.000 0.904 182 L HN 0.469 nan 8.230 nan 0.000 0.437 183 T N -4.142 110.427 114.554 0.024 0.000 3.100 183 T HA 0.053 4.403 4.350 0.001 0.000 0.253 183 T C 0.983 175.695 174.700 0.021 0.000 1.118 183 T CA -0.056 62.054 62.100 0.018 0.000 1.058 183 T CB 0.176 69.049 68.868 0.009 0.000 0.953 183 T HN -0.026 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 0.031 0.000 0.838 184 K CB 0.000 32.517 32.500 0.029 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543