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 1x8p_1_A 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 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 c N 1.110 119.695 118.600 -0.025 0.000 2.466 2 c HA 0.688 5.258 4.570 0.001 0.000 0.379 2 c C 1.868 175.988 174.090 0.050 0.000 1.251 2 c CA 0.597 56.934 56.329 0.014 0.000 2.263 2 c CB 0.694 43.227 42.510 0.038 0.000 2.511 2 c HN 1.138 nan 8.230 nan 0.000 0.573 3 T N -2.117 112.475 114.554 0.063 0.000 3.016 3 T HA 0.181 4.532 4.350 0.001 0.000 0.271 3 T C 0.071 174.799 174.700 0.048 0.000 0.968 3 T CA -0.065 62.068 62.100 0.054 0.000 0.891 3 T CB 0.098 68.995 68.868 0.048 0.000 1.149 3 T HN 0.549 nan 8.240 nan 0.000 0.524 4 K N 2.885 123.311 120.400 0.043 0.000 2.206 4 K HA 0.439 4.760 4.320 0.001 0.000 0.264 4 K C -1.046 175.470 176.600 -0.141 0.000 0.967 4 K CA -0.585 55.679 56.287 -0.037 0.000 0.844 4 K CB 1.598 34.075 32.500 -0.039 0.000 1.099 4 K HN 0.086 nan 8.250 nan 0.000 0.441 5 N N 2.055 120.697 118.700 -0.098 0.000 2.645 5 N HA 0.142 4.882 4.740 0.001 0.000 0.233 5 N C -0.942 174.485 175.510 -0.138 0.000 1.058 5 N CA -0.247 52.737 53.050 -0.110 0.000 0.942 5 N CB 0.426 38.884 38.487 -0.048 0.000 1.210 5 N HN 0.600 nan 8.380 nan 0.000 0.512 6 A N 3.774 126.435 122.820 -0.264 0.000 2.462 6 A HA 0.318 4.639 4.320 0.001 0.000 0.243 6 A C 0.229 177.769 177.584 -0.073 0.000 1.076 6 A CA -0.252 51.687 52.037 -0.163 0.000 0.773 6 A CB 0.138 18.999 19.000 -0.231 0.000 1.010 6 A HN 0.590 nan 8.150 nan 0.000 0.493 7 I N 1.970 122.526 120.570 -0.023 0.000 2.342 7 I HA 0.352 4.523 4.170 0.001 0.000 0.291 7 I C 1.026 177.131 176.117 -0.020 0.000 1.010 7 I CA -0.255 61.032 61.300 -0.022 0.000 1.308 7 I CB 0.481 38.479 38.000 -0.003 0.000 1.400 7 I HN 0.734 nan 8.210 nan 0.000 0.488 8 A N 6.273 129.060 122.820 -0.055 0.000 2.386 8 A HA 0.129 4.449 4.320 0.001 0.000 0.248 8 A C 0.503 178.071 177.584 -0.027 0.000 1.082 8 A CA -0.301 51.681 52.037 -0.092 0.000 0.789 8 A CB 0.157 19.062 19.000 -0.157 0.000 1.025 8 A HN 0.789 nan 8.150 nan 0.000 0.490 9 Q N 0.838 120.627 119.800 -0.019 0.000 2.283 9 Q HA 0.051 4.392 4.340 0.001 0.000 0.301 9 Q C -0.343 175.725 176.000 0.114 0.000 1.063 9 Q CA 0.398 56.253 55.803 0.087 0.000 0.952 9 Q CB 0.209 29.037 28.738 0.150 0.000 1.166 9 Q HN 0.714 nan 8.270 nan 0.000 0.381 10 T N 3.480 118.096 114.554 0.103 0.000 2.867 10 T HA 0.224 4.574 4.350 0.001 0.000 0.297 10 T C 0.879 175.654 174.700 0.125 0.000 0.989 10 T CA 0.831 62.988 62.100 0.096 0.000 1.159 10 T CB 0.316 69.227 68.868 0.073 0.000 0.928 10 T HN 0.943 nan 8.240 nan 0.000 0.538 11 G N 3.084 111.957 108.800 0.122 0.000 2.160 11 G HA2 -0.264 3.696 3.960 0.001 0.000 0.251 11 G HA3 -0.264 3.696 3.960 0.001 0.000 0.251 11 G C 0.093 175.088 174.900 0.159 0.000 1.008 11 G CA -0.211 44.959 45.100 0.117 0.000 0.724 11 G HN 0.788 nan 8.290 nan 0.000 0.514 12 F N 1.400 121.379 119.950 0.048 0.000 2.623 12 F HA 0.306 4.834 4.527 0.001 0.000 0.386 12 F C 0.523 176.375 175.800 0.088 0.000 1.068 12 F CA -0.540 57.494 58.000 0.055 0.000 1.265 12 F CB 0.550 39.578 39.000 0.046 0.000 1.026 12 F HN 0.129 nan 8.300 nan 0.000 0.568 13 N N 6.349 124.717 118.700 -0.553 0.000 2.678 13 N HA 0.056 4.796 4.740 0.001 0.000 0.231 13 N C 0.816 175.886 175.510 -0.734 0.000 1.038 13 N CA -0.229 52.554 53.050 -0.445 0.000 0.932 13 N CB 0.597 38.980 38.487 -0.173 0.000 1.176 13 N HN 0.828 nan 8.380 nan 0.000 0.511 14 K N 1.857 121.891 120.400 -0.611 0.000 2.057 14 K HA -0.100 4.221 4.320 0.001 0.000 0.207 14 K C 0.249 176.949 176.600 0.167 0.000 1.049 14 K CA 1.126 57.300 56.287 -0.189 0.000 0.931 14 K CB 0.126 32.763 32.500 0.229 0.000 0.714 14 K HN 0.137 nan 8.250 nan 0.000 0.440 15 D N 1.276 121.723 120.400 0.078 0.000 2.178 15 D HA -0.071 4.569 4.640 0.001 0.000 0.202 15 D C 1.726 178.091 176.300 0.109 0.000 0.974 15 D CA 1.094 55.167 54.000 0.122 0.000 0.841 15 D CB 0.035 40.873 40.800 0.063 0.000 0.953 15 D HN 0.316 nan 8.370 nan 0.000 0.478 16 K N -0.543 119.886 120.400 0.049 0.000 2.057 16 K HA -0.135 4.185 4.320 0.001 0.000 0.206 16 K C 2.100 178.765 176.600 0.108 0.000 1.050 16 K CA 0.603 56.920 56.287 0.050 0.000 0.935 16 K CB -0.158 32.358 32.500 0.027 0.000 0.715 16 K HN 0.192 nan 8.250 nan 0.000 0.439 17 Y N 0.348 120.667 120.300 0.032 0.000 2.163 17 Y HA -0.120 4.431 4.550 0.002 0.000 0.288 17 Y C 0.704 176.625 175.900 0.034 0.000 1.136 17 Y CA 1.279 59.446 58.100 0.111 0.000 1.147 17 Y CB 0.110 38.602 38.460 0.054 0.000 0.987 17 Y HN -0.141 nan 8.280 nan 0.000 0.509 18 F N 2.111 122.258 119.950 0.329 0.000 2.752 18 F HA 0.148 4.675 4.527 0.000 0.000 0.332 18 F C 0.836 176.683 175.800 0.078 0.000 1.188 18 F CA -0.402 57.723 58.000 0.209 0.000 1.296 18 F CB -0.653 38.490 39.000 0.238 0.000 1.526 18 F HN 0.242 nan 8.300 nan 0.000 0.576 19 N N -0.154 118.609 118.700 0.104 0.000 2.280 19 N HA 0.157 4.898 4.740 0.001 0.000 0.192 19 N C 1.486 176.992 175.510 -0.007 0.000 1.109 19 N CA 0.624 53.693 53.050 0.032 0.000 0.855 19 N CB 0.408 38.874 38.487 -0.036 0.000 0.974 19 N HN 0.432 nan 8.380 nan 0.000 0.482 20 G N -0.349 108.454 108.800 0.005 0.000 2.175 20 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 20 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 20 G C -0.346 174.497 174.900 -0.095 0.000 0.982 20 G CA 0.300 45.390 45.100 -0.018 0.000 0.641 20 G HN 0.612 nan 8.290 nan 0.000 0.527 21 D N -0.407 119.878 120.400 -0.192 0.000 2.432 21 D HA 0.596 5.236 4.640 0.001 0.000 0.258 21 D C 0.677 176.746 176.300 -0.384 0.000 1.146 21 D CA -0.346 53.480 54.000 -0.290 0.000 1.015 21 D CB 1.507 42.089 40.800 -0.364 0.000 1.107 21 D HN 0.189 nan 8.370 nan 0.000 0.529 22 V N 1.349 120.995 119.914 -0.446 0.000 2.567 22 V HA 0.330 4.451 4.120 0.001 0.000 0.289 22 V C -0.540 175.118 176.094 -0.726 0.000 1.049 22 V CA -0.410 61.577 62.300 -0.521 0.000 0.969 22 V CB 1.082 32.575 31.823 -0.550 0.000 0.995 22 V HN 0.461 nan 8.190 nan 0.000 0.471 23 W N 3.125 124.092 121.300 -0.555 0.000 2.587 23 W HA 0.630 5.291 4.660 0.002 0.000 0.324 23 W C -0.918 175.251 176.519 -0.585 0.000 1.040 23 W CA -0.534 56.528 57.345 -0.472 0.000 1.222 23 W CB 1.400 30.664 29.460 -0.326 0.000 1.381 23 W HN 0.447 nan 8.180 nan 0.000 0.483 24 Y N 1.775 122.122 120.300 0.077 0.000 2.342 24 Y HA 0.452 5.002 4.550 0.001 0.000 0.334 24 Y C 0.332 176.272 175.900 0.067 0.000 1.067 24 Y CA -1.257 56.805 58.100 -0.064 0.000 1.128 24 Y CB 0.837 39.166 38.460 -0.218 0.000 1.200 24 Y HN -0.032 nan 8.280 nan 0.000 0.464 25 V N 3.055 123.097 119.914 0.213 0.000 2.470 25 V HA 0.026 4.147 4.120 0.001 0.000 0.276 25 V C 0.887 177.144 176.094 0.271 0.000 1.040 25 V CA 0.617 63.042 62.300 0.210 0.000 1.008 25 V CB 0.625 32.534 31.823 0.143 0.000 0.990 25 V HN 1.089 nan 8.190 nan 0.000 0.477 26 T N 0.394 115.108 114.554 0.267 0.000 3.040 26 T HA 0.202 4.552 4.350 0.001 0.000 0.252 26 T C 0.164 175.029 174.700 0.275 0.000 1.064 26 T CA 0.139 62.392 62.100 0.254 0.000 1.110 26 T CB 0.168 69.166 68.868 0.217 0.000 0.921 26 T HN 0.644 nan 8.240 nan 0.000 0.480 27 D N -0.028 120.572 120.400 0.334 0.000 2.736 27 D HA 0.554 5.194 4.640 0.001 0.000 0.223 27 D C -1.589 175.013 176.300 0.503 0.000 1.231 27 D CA -0.831 53.372 54.000 0.339 0.000 0.818 27 D CB 1.598 42.611 40.800 0.355 0.000 1.587 27 D HN 0.484 nan 8.370 nan 0.000 0.463 28 Y N -0.249 120.231 120.300 0.299 0.000 2.597 28 Y HA 0.802 5.352 4.550 0.001 0.000 0.340 28 Y C -2.080 173.681 175.900 -0.232 0.000 1.097 28 Y CA -1.523 56.654 58.100 0.128 0.000 1.037 28 Y CB 1.222 39.701 38.460 0.031 0.000 1.305 28 Y HN 0.370 nan 8.280 nan 0.000 0.463 29 L N 3.319 124.339 121.223 -0.339 0.000 2.457 29 L HA 0.476 4.816 4.340 0.001 0.000 0.266 29 L C -1.573 175.238 176.870 -0.099 0.000 0.979 29 L CA -0.278 54.238 54.840 -0.540 0.000 0.857 29 L CB 1.265 42.571 42.059 -1.256 0.000 1.213 29 L HN 0.842 nan 8.230 nan 0.000 0.418 30 D N 4.189 124.586 120.400 -0.006 0.000 2.232 30 D HA 0.244 4.885 4.640 0.001 0.000 0.242 30 D C 0.938 177.230 176.300 -0.013 0.000 1.093 30 D CA -0.222 53.777 54.000 -0.002 0.000 0.845 30 D CB 1.611 42.415 40.800 0.006 0.000 1.124 30 D HN 0.638 nan 8.370 nan 0.000 0.467 31 L N 2.471 123.696 121.223 0.004 0.000 2.395 31 L HA 0.020 4.360 4.340 0.001 0.000 0.218 31 L C 0.632 177.502 176.870 -0.001 0.000 1.130 31 L CA 0.761 55.614 54.840 0.022 0.000 0.826 31 L CB 0.013 42.112 42.059 0.067 0.000 0.941 31 L HN 0.334 nan 8.230 nan 0.000 0.451 32 E N 0.089 120.278 120.200 -0.018 0.000 2.561 32 E HA 0.140 4.491 4.350 0.001 0.000 0.225 32 E C -1.793 174.794 176.600 -0.021 0.000 1.035 32 E CA -1.781 54.607 56.400 -0.021 0.000 0.904 32 E CB 0.859 30.541 29.700 -0.031 0.000 1.291 32 E HN 0.016 nan 8.360 nan 0.000 0.444 33 P HA -0.243 nan 4.420 nan 0.000 0.221 33 P C 0.241 177.540 177.300 -0.002 0.000 1.160 33 P CA 1.475 64.570 63.100 -0.008 0.000 0.933 33 P CB 0.178 31.870 31.700 -0.012 0.000 0.793 34 D N -0.965 119.431 120.400 -0.007 0.000 3.072 34 D HA 0.024 4.665 4.640 0.001 0.000 0.250 34 D C 0.679 176.968 176.300 -0.018 0.000 1.304 34 D CA 0.053 54.050 54.000 -0.005 0.000 0.861 34 D CB -0.315 40.483 40.800 -0.003 0.000 1.062 34 D HN 0.121 nan 8.370 nan 0.000 0.481 35 D N -0.034 120.348 120.400 -0.030 0.000 2.162 35 D HA -0.051 4.590 4.640 0.001 0.000 0.203 35 D C 0.936 177.192 176.300 -0.073 0.000 0.967 35 D CA 0.811 54.778 54.000 -0.055 0.000 0.840 35 D CB 0.931 41.689 40.800 -0.070 0.000 0.972 35 D HN 0.209 nan 8.370 nan 0.000 0.482 36 V N -2.561 117.317 119.914 -0.060 0.000 3.078 36 V HA 0.615 4.736 4.120 0.001 0.000 0.311 36 V C -2.853 173.235 176.094 -0.010 0.000 1.138 36 V CA -2.167 60.072 62.300 -0.102 0.000 1.007 36 V CB 1.661 33.356 31.823 -0.214 0.000 1.045 36 V HN -0.288 nan 8.190 nan 0.000 0.432 37 P HA 0.312 nan 4.420 nan 0.000 0.270 37 P C 0.282 177.686 177.300 0.174 0.000 1.223 37 P CA -0.330 62.848 63.100 0.130 0.000 0.785 37 P CB 0.559 32.414 31.700 0.259 0.000 0.923 38 K N 1.023 121.513 120.400 0.150 0.000 2.167 38 K HA 0.012 4.332 4.320 0.001 0.000 0.203 38 K C 0.412 177.135 176.600 0.205 0.000 1.052 38 K CA 1.053 57.435 56.287 0.159 0.000 0.956 38 K CB 0.043 32.586 32.500 0.072 0.000 0.735 38 K HN 0.413 nan 8.250 nan 0.000 0.451 39 R N 0.129 120.725 120.500 0.160 0.000 2.265 39 R HA 0.275 4.615 4.340 0.001 0.000 0.328 39 R C -1.293 175.106 176.300 0.165 0.000 0.969 39 R CA -0.410 55.773 56.100 0.139 0.000 0.832 39 R CB 0.758 31.083 30.300 0.041 0.000 1.139 39 R HN -0.096 nan 8.270 nan 0.000 0.457 40 Y N 1.399 121.725 120.300 0.042 0.000 2.318 40 Y HA 0.187 4.738 4.550 0.001 0.000 0.317 40 Y C -1.342 174.509 175.900 -0.080 0.000 1.290 40 Y CA -1.252 56.809 58.100 -0.065 0.000 1.177 40 Y CB 0.785 39.165 38.460 -0.133 0.000 1.307 40 Y HN 0.665 nan 8.280 nan 0.000 0.428 41 c N 3.428 122.138 118.600 0.184 0.000 2.486 41 c HA 1.066 5.637 4.570 0.001 0.000 0.348 41 c C -0.070 174.063 174.090 0.072 0.000 1.203 41 c CA -0.058 56.367 56.329 0.161 0.000 1.911 41 c CB 1.054 43.650 42.510 0.144 0.000 2.340 41 c HN 0.989 nan 8.230 nan 0.000 0.511 42 A N 0.575 123.479 122.820 0.140 0.000 2.594 42 A HA 0.931 5.252 4.320 0.001 0.000 0.296 42 A C -1.193 176.487 177.584 0.160 0.000 1.061 42 A CA 0.177 52.182 52.037 -0.055 0.000 0.689 42 A CB 0.893 19.644 19.000 -0.414 0.000 1.280 42 A HN 1.937 nan 8.150 nan 0.000 0.406 43 A N 0.124 123.013 122.820 0.115 0.000 2.602 43 A HA 0.962 5.282 4.320 0.001 0.000 0.290 43 A C -1.403 176.171 177.584 -0.016 0.000 1.114 43 A CA -0.043 52.014 52.037 0.033 0.000 0.683 43 A CB 1.156 20.150 19.000 -0.009 0.000 1.281 43 A HN 2.424 nan 8.150 nan 0.000 0.416 44 L N -2.647 118.531 121.223 -0.074 0.000 2.469 44 L HA 1.044 5.384 4.340 0.001 0.000 0.256 44 L C -0.398 176.447 176.870 -0.043 0.000 1.006 44 L CA -0.586 54.243 54.840 -0.020 0.000 0.832 44 L CB 1.561 43.602 42.059 -0.030 0.000 1.421 44 L HN 1.545 nan 8.230 nan 0.000 0.410 45 A N 0.756 123.581 122.820 0.009 0.000 2.355 45 A HA 1.034 5.354 4.320 0.001 0.000 0.324 45 A C -0.642 176.988 177.584 0.077 0.000 1.117 45 A CA -0.099 51.931 52.037 -0.011 0.000 0.785 45 A CB 1.570 20.558 19.000 -0.020 0.000 1.254 45 A HN 1.702 nan 8.150 nan 0.000 0.453 46 A N 0.730 123.600 122.820 0.082 0.000 2.381 46 A HA 0.914 5.235 4.320 0.001 0.000 0.299 46 A C -0.106 177.649 177.584 0.285 0.000 1.049 46 A CA 0.099 52.281 52.037 0.241 0.000 0.715 46 A CB 1.363 20.436 19.000 0.121 0.000 1.222 46 A HN 2.412 nan 8.150 nan 0.000 0.428 47 G N -0.122 108.904 108.800 0.375 0.000 2.506 47 G HA2 0.562 4.523 3.960 0.001 0.000 0.292 47 G HA3 0.562 4.523 3.960 0.001 0.000 0.292 47 G C -1.024 173.980 174.900 0.172 0.000 1.425 47 G CA -0.359 44.897 45.100 0.261 0.000 0.788 47 G HN 0.725 nan 8.290 nan 0.000 0.490 48 T N 0.584 115.202 114.554 0.108 0.000 2.799 48 T HA 0.666 5.016 4.350 0.001 0.000 0.286 48 T C 0.090 174.815 174.700 0.043 0.000 0.973 48 T CA 0.341 62.469 62.100 0.046 0.000 1.035 48 T CB 1.385 70.270 68.868 0.029 0.000 0.932 48 T HN 1.289 nan 8.240 nan 0.000 0.469 49 A N 2.285 125.125 122.820 0.033 0.000 2.332 49 A HA 0.630 4.950 4.320 0.001 0.000 0.300 49 A C 0.608 178.205 177.584 0.021 0.000 1.153 49 A CA -0.775 51.280 52.037 0.030 0.000 0.764 49 A CB 0.554 19.576 19.000 0.036 0.000 1.174 49 A HN 0.839 nan 8.150 nan 0.000 0.467 50 S N 1.317 117.027 115.700 0.017 0.000 3.559 50 S HA -0.128 4.342 4.470 0.001 0.000 0.369 50 S C 1.480 176.086 174.600 0.010 0.000 0.987 50 S CA 1.831 60.038 58.200 0.013 0.000 1.187 50 S CB -1.457 61.751 63.200 0.013 0.000 0.914 50 S HN 2.786 nan 8.310 nan 0.000 0.480 51 G N -0.602 108.204 108.800 0.010 0.000 2.179 51 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 51 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 51 G C -0.168 174.732 174.900 -0.000 0.000 0.977 51 G CA 0.636 45.739 45.100 0.005 0.000 0.641 51 G HN 0.550 nan 8.290 nan 0.000 0.533 52 K N 0.061 120.462 120.400 0.002 0.000 2.206 52 K HA 0.620 4.941 4.320 0.001 0.000 0.264 52 K C -0.241 176.349 176.600 -0.017 0.000 0.967 52 K CA -1.149 55.136 56.287 -0.004 0.000 0.844 52 K CB 2.232 34.738 32.500 0.009 0.000 1.099 52 K HN 0.186 nan 8.250 nan 0.000 0.441 53 L N 3.511 124.701 121.223 -0.055 0.000 2.360 53 L HA 0.177 4.518 4.340 0.001 0.000 0.276 53 L C -0.413 176.427 176.870 -0.049 0.000 1.121 53 L CA 0.749 55.510 54.840 -0.132 0.000 0.845 53 L CB 0.173 42.067 42.059 -0.275 0.000 1.143 53 L HN 0.325 nan 8.230 nan 0.000 0.452 54 K N 4.333 124.750 120.400 0.029 0.000 2.435 54 K HA 0.502 4.823 4.320 0.001 0.000 0.251 54 K C -1.349 175.387 176.600 0.226 0.000 0.954 54 K CA -0.670 55.688 56.287 0.120 0.000 0.820 54 K CB 2.230 34.795 32.500 0.108 0.000 1.292 54 K HN 0.593 nan 8.250 nan 0.000 0.436 55 E N 0.650 120.998 120.200 0.246 0.000 2.278 55 E HA 0.569 4.920 4.350 0.001 0.000 0.272 55 E C -1.676 175.073 176.600 0.248 0.000 0.890 55 E CA -0.634 55.933 56.400 0.279 0.000 0.770 55 E CB 1.755 31.672 29.700 0.360 0.000 1.212 55 E HN 0.655 nan 8.360 nan 0.000 0.415 56 A N 5.196 128.136 122.820 0.200 0.000 2.317 56 A HA 0.705 5.026 4.320 0.001 0.000 0.327 56 A C -1.021 176.682 177.584 0.198 0.000 1.178 56 A CA -0.592 51.570 52.037 0.209 0.000 0.817 56 A CB 0.531 19.636 19.000 0.175 0.000 1.189 56 A HN 0.616 nan 8.150 nan 0.000 0.489 57 L N 1.404 122.770 121.223 0.238 0.000 2.333 57 L HA 0.602 4.943 4.340 0.001 0.000 0.269 57 L C -0.986 176.029 176.870 0.242 0.000 1.010 57 L CA -0.845 54.101 54.840 0.177 0.000 0.818 57 L CB 1.938 44.077 42.059 0.134 0.000 1.306 57 L HN 0.787 nan 8.230 nan 0.000 0.430 58 Y N 0.684 120.941 120.300 -0.071 0.000 2.421 58 Y HA 0.545 5.096 4.550 0.001 0.000 0.339 58 Y C -1.200 174.509 175.900 -0.317 0.000 0.996 58 Y CA -0.664 57.252 58.100 -0.306 0.000 1.046 58 Y CB 1.384 39.673 38.460 -0.284 0.000 1.226 58 Y HN 0.515 nan 8.280 nan 0.000 0.445 59 H N 4.764 123.117 119.070 -1.194 0.000 2.637 59 H HA 0.502 5.058 4.556 0.001 0.000 0.363 59 H C -1.950 172.685 175.328 -1.155 0.000 1.131 59 H CA -0.746 54.666 56.048 -1.059 0.000 1.183 59 H CB 1.841 30.778 29.762 -1.376 0.000 1.637 59 H HN 0.625 nan 8.280 nan 0.000 0.531 60 Y N 1.685 121.542 120.300 -0.738 0.000 2.401 60 Y HA 0.220 4.770 4.550 0.001 0.000 0.330 60 Y C -1.551 173.841 175.900 -0.846 0.000 1.071 60 Y CA -0.975 56.711 58.100 -0.691 0.000 1.049 60 Y CB 1.589 39.706 38.460 -0.572 0.000 1.239 60 Y HN 0.634 nan 8.280 nan 0.000 0.437 61 D N 8.379 127.907 120.400 -1.453 0.000 2.359 61 D HA 0.277 4.918 4.640 0.001 0.000 0.230 61 D C -1.997 173.596 176.300 -1.177 0.000 1.118 61 D CA -2.308 50.820 54.000 -1.454 0.000 0.844 61 D CB 2.174 42.316 40.800 -1.097 0.000 1.059 61 D HN 0.380 nan 8.370 nan 0.000 0.493 62 P HA -0.061 nan 4.420 nan 0.000 0.229 62 P C 0.767 177.889 177.300 -0.296 0.000 1.160 62 P CA 0.677 63.506 63.100 -0.452 0.000 0.777 62 P CB 0.745 32.374 31.700 -0.119 0.000 0.814 63 K N -0.252 119.974 120.400 -0.291 0.000 2.141 63 K HA 0.021 4.342 4.320 0.001 0.000 0.202 63 K C 2.146 178.639 176.600 -0.178 0.000 1.045 63 K CA 1.833 58.016 56.287 -0.172 0.000 0.971 63 K CB -0.561 31.867 32.500 -0.120 0.000 0.795 63 K HN 0.195 nan 8.250 nan 0.000 0.459 64 T N -1.371 113.042 114.554 -0.236 0.000 3.067 64 T HA 0.004 4.355 4.350 0.001 0.000 0.257 64 T C 0.720 175.304 174.700 -0.193 0.000 1.105 64 T CA 0.135 62.130 62.100 -0.174 0.000 1.104 64 T CB 0.037 68.820 68.868 -0.143 0.000 0.925 64 T HN 0.239 nan 8.240 nan 0.000 0.498 65 Q N 0.178 119.764 119.800 -0.358 0.000 2.424 65 Q HA -0.174 4.166 4.340 0.001 0.000 0.234 65 Q C -0.523 175.345 176.000 -0.219 0.000 0.748 65 Q CA 0.860 56.466 55.803 -0.328 0.000 1.286 65 Q CB -2.238 26.490 28.738 -0.017 0.000 1.494 65 Q HN 0.689 nan 8.270 nan 0.000 0.683 66 D N 0.456 120.702 120.400 -0.256 0.000 2.455 66 D HA 0.305 4.945 4.640 0.001 0.000 0.241 66 D C -0.314 175.948 176.300 -0.063 0.000 1.138 66 D CA 1.186 55.144 54.000 -0.070 0.000 0.877 66 D CB 0.899 41.698 40.800 -0.001 0.000 1.187 66 D HN 0.097 nan 8.370 nan 0.000 0.451 67 T N 2.277 116.908 114.554 0.128 0.000 2.885 67 T HA 0.633 4.984 4.350 0.001 0.000 0.322 67 T C -1.776 173.046 174.700 0.203 0.000 1.387 67 T CA -0.687 61.436 62.100 0.039 0.000 1.041 67 T CB 0.225 69.201 68.868 0.181 0.000 1.287 67 T HN 0.331 nan 8.240 nan 0.000 0.491 68 F N 1.011 120.919 119.950 -0.071 0.000 2.688 68 F HA 0.751 5.278 4.527 0.001 0.000 0.308 68 F C -2.227 173.548 175.800 -0.041 0.000 1.117 68 F CA -1.504 56.504 58.000 0.013 0.000 0.976 68 F CB 0.618 39.612 39.000 -0.011 0.000 1.291 68 F HN 0.503 nan 8.300 nan 0.000 0.439 69 Y N 0.425 120.916 120.300 0.317 0.000 2.487 69 Y HA 0.671 5.222 4.550 0.001 0.000 0.337 69 Y C -0.748 175.324 175.900 0.288 0.000 1.076 69 Y CA -0.514 57.755 58.100 0.282 0.000 1.115 69 Y CB 2.106 40.712 38.460 0.245 0.000 1.235 69 Y HN 0.664 nan 8.280 nan 0.000 0.468 70 D N 0.046 120.702 120.400 0.426 0.000 2.581 70 D HA 0.692 5.333 4.640 0.001 0.000 0.232 70 D C -1.621 174.876 176.300 0.328 0.000 1.143 70 D CA -0.523 53.691 54.000 0.358 0.000 0.881 70 D CB 2.526 43.514 40.800 0.314 0.000 1.500 70 D HN 0.160 nan 8.370 nan 0.000 0.458 71 V N 0.894 120.992 119.914 0.307 0.000 2.577 71 V HA 0.625 4.745 4.120 0.001 0.000 0.303 71 V C -0.653 175.613 176.094 0.287 0.000 1.042 71 V CA -0.708 61.751 62.300 0.265 0.000 0.872 71 V CB 1.820 33.758 31.823 0.191 0.000 0.998 71 V HN 0.580 nan 8.190 nan 0.000 0.423 72 S N 2.999 118.877 115.700 0.296 0.000 2.501 72 S HA 0.593 5.063 4.470 0.001 0.000 0.301 72 S C -0.603 174.109 174.600 0.186 0.000 1.096 72 S CA -0.803 57.568 58.200 0.283 0.000 1.063 72 S CB 1.710 65.150 63.200 0.400 0.000 1.042 72 S HN 0.798 nan 8.310 nan 0.000 0.494 73 E N 1.927 122.205 120.200 0.130 0.000 2.156 73 E HA 0.386 4.737 4.350 0.001 0.000 0.279 73 E C -0.927 175.707 176.600 0.058 0.000 0.965 73 E CA -0.367 56.080 56.400 0.078 0.000 0.789 73 E CB 0.970 30.701 29.700 0.052 0.000 1.098 73 E HN 0.419 nan 8.360 nan 0.000 0.397 74 L N 3.313 124.560 121.223 0.040 0.000 2.289 74 L HA 0.319 4.659 4.340 0.001 0.000 0.285 74 L C 0.069 176.961 176.870 0.038 0.000 1.049 74 L CA -0.857 54.002 54.840 0.031 0.000 0.804 74 L CB 0.803 42.826 42.059 -0.061 0.000 1.195 74 L HN 0.351 nan 8.230 nan 0.000 0.428 75 Q N 2.400 122.237 119.800 0.062 0.000 2.309 75 Q HA 0.465 4.806 4.340 0.001 0.000 0.264 75 Q C -0.703 175.356 176.000 0.098 0.000 1.008 75 Q CA -0.746 55.086 55.803 0.049 0.000 0.853 75 Q CB 2.987 31.717 28.738 -0.013 0.000 1.314 75 Q HN 0.329 nan 8.270 nan 0.000 0.448 76 V N 3.125 123.068 119.914 0.047 0.000 2.432 76 V HA 0.106 4.226 4.120 0.001 0.000 0.275 76 V C 0.979 176.988 176.094 -0.142 0.000 1.043 76 V CA -0.209 62.048 62.300 -0.072 0.000 0.925 76 V CB 1.160 32.957 31.823 -0.043 0.000 0.985 76 V HN 0.683 nan 8.190 nan 0.000 0.466 77 E N 2.503 122.561 120.200 -0.237 0.000 2.201 77 E HA 0.135 4.486 4.350 0.001 0.000 0.193 77 E C 0.733 177.226 176.600 -0.178 0.000 0.957 77 E CA 0.835 57.127 56.400 -0.180 0.000 0.858 77 E CB 0.608 30.209 29.700 -0.166 0.000 0.816 77 E HN 0.836 nan 8.360 nan 0.000 0.475 78 S N -0.716 114.829 115.700 -0.257 0.000 2.683 78 S HA 0.258 4.729 4.470 0.001 0.000 0.269 78 S C -0.871 173.575 174.600 -0.255 0.000 1.165 78 S CA -0.996 57.089 58.200 -0.192 0.000 0.840 78 S CB 0.799 63.917 63.200 -0.138 0.000 1.169 78 S HN 0.027 nan 8.310 nan 0.000 0.490 79 L N 2.393 123.540 121.223 -0.126 0.000 2.737 79 L HA 0.433 4.773 4.340 0.001 0.000 0.275 79 L C 1.430 178.219 176.870 -0.134 0.000 1.179 79 L CA 2.401 57.222 54.840 -0.031 0.000 0.970 79 L CB -0.886 41.209 42.059 0.060 0.000 1.268 79 L HN 1.733 nan 8.230 nan 0.000 0.485 80 G N 3.045 111.733 108.800 -0.187 0.000 2.179 80 G HA2 -0.328 3.632 3.960 0.001 0.000 0.260 80 G HA3 -0.328 3.632 3.960 0.001 0.000 0.260 80 G C 0.378 174.952 174.900 -0.543 0.000 0.977 80 G CA 0.442 45.234 45.100 -0.513 0.000 0.641 80 G HN 0.749 nan 8.290 nan 0.000 0.533 81 K N -0.218 119.730 120.400 -0.753 0.000 2.471 81 K HA 0.689 5.010 4.320 0.001 0.000 0.252 81 K C -1.146 174.957 176.600 -0.828 0.000 0.938 81 K CA -0.876 55.056 56.287 -0.593 0.000 0.796 81 K CB 1.151 33.455 32.500 -0.326 0.000 1.161 81 K HN 0.122 nan 8.250 nan 0.000 0.425 82 Y N 0.114 120.143 120.300 -0.451 0.000 2.609 82 Y HA 0.404 4.955 4.550 0.002 0.000 0.342 82 Y C -0.249 175.508 175.900 -0.238 0.000 1.058 82 Y CA -0.842 57.026 58.100 -0.388 0.000 1.055 82 Y CB 2.718 40.803 38.460 -0.625 0.000 1.292 82 Y HN 0.355 nan 8.280 nan 0.000 0.476 83 T N 1.715 116.282 114.554 0.021 0.000 2.812 83 T HA 0.777 5.127 4.350 0.001 0.000 0.282 83 T C -0.983 173.708 174.700 -0.015 0.000 0.990 83 T CA -0.711 61.401 62.100 0.019 0.000 0.960 83 T CB 1.048 69.885 68.868 -0.051 0.000 0.948 83 T HN 0.722 nan 8.240 nan 0.000 0.438 84 A N 3.861 126.625 122.820 -0.094 0.000 2.330 84 A HA 0.674 4.995 4.320 0.001 0.000 0.313 84 A C 0.243 177.821 177.584 -0.009 0.000 1.124 84 A CA -1.082 50.839 52.037 -0.193 0.000 0.774 84 A CB 0.592 19.136 19.000 -0.761 0.000 1.198 84 A HN 0.958 nan 8.150 nan 0.000 0.465 85 N N 0.542 119.271 118.700 0.048 0.000 2.381 85 N HA 0.684 5.424 4.740 0.001 0.000 0.254 85 N C -0.703 174.955 175.510 0.246 0.000 1.264 85 N CA -0.197 52.898 53.050 0.074 0.000 0.942 85 N CB 0.739 39.231 38.487 0.008 0.000 1.190 85 N HN 0.582 nan 8.380 nan 0.000 0.495 86 F N -2.755 117.299 119.950 0.175 0.000 2.619 86 F HA 0.533 5.060 4.527 0.000 0.000 0.308 86 F C -1.277 174.616 175.800 0.156 0.000 1.097 86 F CA -1.271 56.858 58.000 0.214 0.000 0.953 86 F CB 1.537 40.728 39.000 0.319 0.000 1.287 86 F HN 0.554 nan 8.300 nan 0.000 0.446 87 K N 1.963 122.570 120.400 0.346 0.000 2.397 87 K HA 0.471 4.791 4.320 0.001 0.000 0.253 87 K C -1.395 175.392 176.600 0.311 0.000 0.932 87 K CA -1.007 55.425 56.287 0.243 0.000 0.795 87 K CB 2.736 35.320 32.500 0.141 0.000 1.159 87 K HN 0.804 nan 8.250 nan 0.000 0.424 88 K N 3.041 123.609 120.400 0.280 0.000 2.322 88 K HA 0.191 4.511 4.320 0.001 0.000 0.283 88 K C -0.450 176.276 176.600 0.209 0.000 1.042 88 K CA -0.569 55.872 56.287 0.257 0.000 0.958 88 K CB 0.876 33.491 32.500 0.192 0.000 0.984 88 K HN 0.634 nan 8.250 nan 0.000 0.473 89 V N 0.365 120.422 119.914 0.239 0.000 3.040 89 V HA 0.416 4.537 4.120 0.001 0.000 0.312 89 V C -0.646 175.572 176.094 0.208 0.000 1.115 89 V CA -1.156 61.255 62.300 0.185 0.000 0.998 89 V CB 1.615 33.530 31.823 0.153 0.000 1.042 89 V HN 0.931 nan 8.190 nan 0.000 0.433 90 D N 1.399 121.877 120.400 0.130 0.000 2.414 90 D HA 0.148 4.788 4.640 0.001 0.000 0.251 90 D C 1.110 177.372 176.300 -0.062 0.000 1.252 90 D CA 0.008 54.073 54.000 0.108 0.000 0.999 90 D CB 0.622 41.468 40.800 0.076 0.000 1.093 90 D HN 0.854 nan 8.370 nan 0.000 0.515 91 K N -0.307 119.966 120.400 -0.211 0.000 2.360 91 K HA -0.155 4.165 4.320 0.001 0.000 0.201 91 K C 0.574 176.974 176.600 -0.334 0.000 1.046 91 K CA 1.227 57.138 56.287 -0.627 0.000 0.945 91 K CB -0.541 31.664 32.500 -0.492 0.000 0.750 91 K HN 0.404 nan 8.250 nan 0.000 0.464 92 N N 0.057 118.664 118.700 -0.155 0.000 2.336 92 N HA 0.085 4.825 4.740 0.001 0.000 0.189 92 N C 0.360 175.841 175.510 -0.050 0.000 1.113 92 N CA 0.199 53.197 53.050 -0.087 0.000 0.858 92 N CB 0.860 39.318 38.487 -0.048 0.000 0.970 92 N HN 0.484 nan 8.380 nan 0.000 0.471 93 G N 0.732 109.509 108.800 -0.039 0.000 2.175 93 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 93 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 93 G C -0.376 174.543 174.900 0.031 0.000 0.982 93 G CA -0.529 44.576 45.100 0.009 0.000 0.641 93 G HN 0.272 nan 8.290 nan 0.000 0.527 94 N N 0.558 119.274 118.700 0.028 0.000 2.497 94 N HA 0.330 5.071 4.740 0.001 0.000 0.268 94 N C 0.550 176.095 175.510 0.059 0.000 1.171 94 N CA 0.064 53.137 53.050 0.039 0.000 0.948 94 N CB 1.755 40.261 38.487 0.032 0.000 1.069 94 N HN 0.121 nan 8.380 nan 0.000 0.460 95 V N 3.266 123.215 119.914 0.058 0.000 2.508 95 V HA 0.031 4.151 4.120 0.001 0.000 0.281 95 V C 1.461 177.596 176.094 0.069 0.000 1.041 95 V CA 0.236 62.578 62.300 0.071 0.000 1.016 95 V CB 0.821 32.680 31.823 0.059 0.000 0.984 95 V HN 0.642 nan 8.190 nan 0.000 0.478 96 K N 3.178 123.629 120.400 0.086 0.000 2.262 96 K HA 0.286 4.607 4.320 0.001 0.000 0.200 96 K C -0.320 176.320 176.600 0.067 0.000 1.058 96 K CA 0.518 56.852 56.287 0.078 0.000 0.974 96 K CB 0.769 33.328 32.500 0.097 0.000 0.910 96 K HN 0.486 nan 8.250 nan 0.000 0.484 97 V N 1.670 121.632 119.914 0.080 0.000 2.524 97 V HA 0.375 4.495 4.120 0.001 0.000 0.297 97 V C -0.561 175.571 176.094 0.064 0.000 1.035 97 V CA -1.229 61.110 62.300 0.064 0.000 0.867 97 V CB 1.301 33.165 31.823 0.068 0.000 1.004 97 V HN 0.235 nan 8.190 nan 0.000 0.426 98 A N 4.197 127.038 122.820 0.036 0.000 2.386 98 A HA 0.594 4.915 4.320 0.001 0.000 0.246 98 A C 0.366 177.947 177.584 -0.005 0.000 1.089 98 A CA -0.177 51.875 52.037 0.025 0.000 0.790 98 A CB 0.397 19.404 19.000 0.012 0.000 1.042 98 A HN 0.812 nan 8.150 nan 0.000 0.497 99 V N 1.442 121.348 119.914 -0.012 0.000 2.720 99 V HA 0.331 4.452 4.120 0.001 0.000 0.307 99 V C 0.917 176.967 176.094 -0.074 0.000 1.071 99 V CA 1.325 63.588 62.300 -0.062 0.000 1.199 99 V CB 0.182 31.986 31.823 -0.032 0.000 0.900 99 V HN 1.217 nan 8.190 nan 0.000 0.494 100 T N 1.934 116.416 114.554 -0.120 0.000 2.932 100 T HA 0.718 5.069 4.350 0.001 0.000 0.318 100 T C -0.426 174.223 174.700 -0.085 0.000 1.265 100 T CA -0.280 61.769 62.100 -0.084 0.000 1.036 100 T CB 1.552 70.381 68.868 -0.066 0.000 1.209 100 T HN 1.155 nan 8.240 nan 0.000 0.484 101 A N 0.760 123.551 122.820 -0.049 0.000 2.565 101 A HA 0.515 4.835 4.320 0.001 0.000 0.237 101 A C 1.719 179.309 177.584 0.011 0.000 1.053 101 A CA 0.742 52.763 52.037 -0.027 0.000 0.755 101 A CB -1.302 17.682 19.000 -0.027 0.000 0.980 101 A HN 2.608 nan 8.150 nan 0.000 0.506 102 G N 1.801 110.655 108.800 0.090 0.000 2.179 102 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 102 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 102 G C 0.054 175.036 174.900 0.137 0.000 0.977 102 G CA 0.397 45.600 45.100 0.172 0.000 0.641 102 G HN 0.871 nan 8.290 nan 0.000 0.533 103 N N 0.645 119.347 118.700 0.004 0.000 2.609 103 N HA 0.616 5.356 4.740 0.001 0.000 0.234 103 N C -0.541 174.812 175.510 -0.261 0.000 1.001 103 N CA -0.205 52.685 53.050 -0.267 0.000 0.926 103 N CB 0.497 38.575 38.487 -0.681 0.000 1.130 103 N HN 0.698 nan 8.380 nan 0.000 0.510 104 Y N -0.139 120.251 120.300 0.150 0.000 2.609 104 Y HA 0.634 5.184 4.550 0.000 0.000 0.336 104 Y C -1.545 174.718 175.900 0.605 0.000 1.129 104 Y CA -1.683 56.588 58.100 0.285 0.000 1.040 104 Y CB 0.611 39.104 38.460 0.056 0.000 1.310 104 Y HN 0.260 nan 8.280 nan 0.000 0.460 105 Y N -0.580 120.026 120.300 0.509 0.000 2.524 105 Y HA 0.849 5.400 4.550 0.001 0.000 0.344 105 Y C -0.374 175.802 175.900 0.460 0.000 1.012 105 Y CA -0.972 57.333 58.100 0.342 0.000 1.068 105 Y CB 1.575 40.171 38.460 0.227 0.000 1.249 105 Y HN 0.876 nan 8.280 nan 0.000 0.468 106 T N 0.799 115.656 114.554 0.505 0.000 2.929 106 T HA 0.772 5.123 4.350 0.001 0.000 0.284 106 T C -0.916 174.100 174.700 0.526 0.000 1.014 106 T CA -0.539 61.800 62.100 0.398 0.000 1.051 106 T CB 1.209 70.275 68.868 0.331 0.000 1.028 106 T HN 0.970 nan 8.240 nan 0.000 0.485 107 F N -1.302 118.842 119.950 0.323 0.000 2.645 107 F HA 0.780 5.308 4.527 0.001 0.000 0.310 107 F C -1.320 174.616 175.800 0.226 0.000 1.102 107 F CA -0.928 57.245 58.000 0.287 0.000 0.952 107 F CB 1.536 40.726 39.000 0.316 0.000 1.326 107 F HN 0.647 nan 8.300 nan 0.000 0.456 108 T N 2.237 116.997 114.554 0.344 0.000 2.928 108 T HA 0.483 4.834 4.350 0.001 0.000 0.296 108 T C -1.271 173.492 174.700 0.105 0.000 1.000 108 T CA -0.647 61.509 62.100 0.094 0.000 0.989 108 T CB 1.778 70.686 68.868 0.068 0.000 1.005 108 T HN 0.608 nan 8.240 nan 0.000 0.442 109 V N 5.266 125.089 119.914 -0.152 0.000 2.339 109 V HA 0.175 4.296 4.120 0.001 0.000 0.261 109 V C 1.193 177.144 176.094 -0.237 0.000 1.058 109 V CA -0.091 62.010 62.300 -0.331 0.000 0.897 109 V CB 0.283 31.562 31.823 -0.907 0.000 1.052 109 V HN 0.961 nan 8.190 nan 0.000 0.480 110 M N 4.034 123.619 119.600 -0.025 0.000 2.447 110 M HA 0.148 4.629 4.480 0.001 0.000 0.264 110 M C 0.240 176.630 176.300 0.150 0.000 1.095 110 M CA 1.287 56.627 55.300 0.068 0.000 1.125 110 M CB 0.202 32.896 32.600 0.157 0.000 1.389 110 M HN 0.694 nan 8.290 nan 0.000 0.459 111 Y N -0.673 119.617 120.300 -0.017 0.000 2.620 111 Y HA 0.594 5.144 4.550 0.001 0.000 0.331 111 Y C -2.221 173.710 175.900 0.052 0.000 1.173 111 Y CA -1.448 56.671 58.100 0.032 0.000 1.076 111 Y CB 0.985 39.459 38.460 0.025 0.000 1.336 111 Y HN -0.109 nan 8.280 nan 0.000 0.459 112 A N 4.069 126.384 122.820 -0.841 0.000 2.577 112 A HA 0.630 4.951 4.320 0.001 0.000 0.297 112 A C -1.886 175.354 177.584 -0.573 0.000 1.060 112 A CA -0.072 51.562 52.037 -0.673 0.000 0.697 112 A CB 1.335 20.352 19.000 0.028 0.000 1.281 112 A HN 0.999 nan 8.150 nan 0.000 0.402 113 D N -0.443 119.754 120.400 -0.339 0.000 2.801 113 D HA 0.320 4.961 4.640 0.001 0.000 0.277 113 D C -0.405 175.978 176.300 0.138 0.000 1.125 113 D CA -0.285 53.702 54.000 -0.022 0.000 1.102 113 D CB 0.203 41.039 40.800 0.060 0.000 1.400 113 D HN 0.256 nan 8.370 nan 0.000 0.601 114 D N -1.065 119.399 120.400 0.107 0.000 2.363 114 D HA -0.009 4.632 4.640 0.001 0.000 0.226 114 D C 0.842 177.167 176.300 0.042 0.000 1.020 114 D CA 0.954 54.995 54.000 0.069 0.000 0.892 114 D CB 0.315 41.127 40.800 0.021 0.000 0.900 114 D HN 0.402 nan 8.370 nan 0.000 0.531 115 S N -1.127 114.654 115.700 0.136 0.000 2.679 115 S HA 0.106 4.576 4.470 0.001 0.000 0.258 115 S C 0.579 175.386 174.600 0.346 0.000 1.068 115 S CA -0.389 57.886 58.200 0.125 0.000 1.115 115 S CB 0.700 63.953 63.200 0.088 0.000 1.078 115 S HN 0.100 nan 8.310 nan 0.000 0.603 116 S N 0.334 116.291 115.700 0.428 0.000 2.588 116 S HA 0.937 5.407 4.470 0.001 0.000 0.275 116 S C -0.807 173.855 174.600 0.104 0.000 1.130 116 S CA -0.376 58.047 58.200 0.371 0.000 0.855 116 S CB 1.573 64.952 63.200 0.298 0.000 1.116 116 S HN 1.370 nan 8.310 nan 0.000 0.472 117 A N 0.382 123.191 122.820 -0.018 0.000 2.612 117 A HA 0.796 5.117 4.320 0.001 0.000 0.293 117 A C -2.061 175.558 177.584 0.059 0.000 1.075 117 A CA -0.698 51.230 52.037 -0.183 0.000 0.680 117 A CB 1.466 20.134 19.000 -0.554 0.000 1.279 117 A HN 1.543 nan 8.150 nan 0.000 0.411 118 L N 1.953 123.269 121.223 0.155 0.000 2.376 118 L HA 0.857 5.198 4.340 0.001 0.000 0.275 118 L C -0.722 176.235 176.870 0.146 0.000 0.987 118 L CA -0.430 54.528 54.840 0.196 0.000 0.828 118 L CB 1.232 43.440 42.059 0.249 0.000 1.249 118 L HN 0.804 nan 8.230 nan 0.000 0.409 119 I N 0.935 121.605 120.570 0.167 0.000 2.846 119 I HA 0.581 4.752 4.170 0.001 0.000 0.307 119 I C -1.221 175.061 176.117 0.275 0.000 1.053 119 I CA -0.655 60.743 61.300 0.162 0.000 1.050 119 I CB 2.093 40.122 38.000 0.048 0.000 1.239 119 I HN 0.712 nan 8.210 nan 0.000 0.439 120 H N 3.017 122.167 119.070 0.133 0.000 2.524 120 H HA 0.617 5.174 4.556 0.001 0.000 0.353 120 H C -1.554 173.796 175.328 0.037 0.000 1.136 120 H CA -0.168 55.850 56.048 -0.050 0.000 1.193 120 H CB 2.091 31.788 29.762 -0.109 0.000 1.558 120 H HN 0.925 nan 8.280 nan 0.000 0.515 121 T N 1.512 115.673 114.554 -0.655 0.000 2.912 121 T HA 0.377 4.727 4.350 0.001 0.000 0.299 121 T C -0.878 173.501 174.700 -0.534 0.000 1.052 121 T CA -0.844 61.073 62.100 -0.306 0.000 0.996 121 T CB 0.717 69.482 68.868 -0.172 0.000 1.070 121 T HN 0.598 nan 8.240 nan 0.000 0.465 122 c N 4.900 123.419 118.600 -0.135 0.000 2.316 122 c HA 0.751 5.322 4.570 0.001 0.000 0.324 122 c C -0.368 173.688 174.090 -0.058 0.000 1.226 122 c CA -0.809 55.453 56.329 -0.113 0.000 1.450 122 c CB -0.788 41.758 42.510 0.061 0.000 2.123 122 c HN 1.017 nan 8.230 nan 0.000 0.454 123 L N 7.287 128.403 121.223 -0.179 0.000 2.312 123 L HA 0.574 4.915 4.340 0.001 0.000 0.281 123 L C -0.295 176.359 176.870 -0.360 0.000 1.070 123 L CA 0.574 55.334 54.840 -0.133 0.000 0.805 123 L CB 0.491 42.456 42.059 -0.156 0.000 1.174 123 L HN 0.666 nan 8.230 nan 0.000 0.434 124 H N 5.336 124.291 119.070 -0.191 0.000 2.589 124 H HA 0.377 4.933 4.556 0.000 0.000 0.335 124 H C -0.959 174.345 175.328 -0.040 0.000 1.019 124 H CA -0.715 55.185 56.048 -0.245 0.000 1.213 124 H CB 1.683 31.053 29.762 -0.652 0.000 1.472 124 H HN 0.499 nan 8.280 nan 0.000 0.508 125 K N 2.816 123.275 120.400 0.099 0.000 2.716 125 K HA 0.334 4.654 4.320 0.001 0.000 0.249 125 K C 0.533 177.174 176.600 0.069 0.000 1.004 125 K CA 0.046 56.419 56.287 0.144 0.000 0.968 125 K CB 1.030 33.622 32.500 0.154 0.000 1.214 125 K HN 0.898 nan 8.250 nan 0.000 0.476 126 G N 3.908 112.746 108.800 0.063 0.000 2.634 126 G HA2 -0.429 3.531 3.960 0.001 0.000 0.309 126 G HA3 -0.429 3.531 3.960 0.001 0.000 0.309 126 G C 0.143 175.065 174.900 0.036 0.000 1.265 126 G CA 0.796 45.919 45.100 0.038 0.000 0.998 126 G HN 0.841 nan 8.290 nan 0.000 0.551 127 N N 0.892 119.604 118.700 0.020 0.000 2.279 127 N HA 0.227 4.968 4.740 0.001 0.000 0.226 127 N C 0.410 175.923 175.510 0.005 0.000 1.126 127 N CA 0.422 53.482 53.050 0.017 0.000 0.846 127 N CB 0.299 38.793 38.487 0.011 0.000 1.050 127 N HN 0.774 nan 8.380 nan 0.000 0.502 128 K N 0.029 120.428 120.400 -0.003 0.000 2.219 128 K HA 0.114 4.435 4.320 0.001 0.000 0.258 128 K C -0.803 175.779 176.600 -0.031 0.000 1.008 128 K CA -0.294 55.979 56.287 -0.023 0.000 0.928 128 K CB 0.467 32.944 32.500 -0.039 0.000 0.983 128 K HN 0.067 nan 8.250 nan 0.000 0.484 129 D N 2.293 122.668 120.400 -0.041 0.000 2.461 129 D HA 0.280 4.921 4.640 0.001 0.000 0.240 129 D C -1.324 174.932 176.300 -0.073 0.000 1.094 129 D CA -0.347 53.624 54.000 -0.047 0.000 0.868 129 D CB 0.317 41.099 40.800 -0.029 0.000 1.062 129 D HN 0.262 nan 8.370 nan 0.000 0.530 130 L N 2.466 123.624 121.223 -0.110 0.000 2.342 130 L HA 0.849 5.189 4.340 0.001 0.000 0.271 130 L C 0.970 177.753 176.870 -0.145 0.000 1.008 130 L CA -1.042 53.715 54.840 -0.138 0.000 0.818 130 L CB 2.247 44.198 42.059 -0.180 0.000 1.296 130 L HN 0.397 nan 8.230 nan 0.000 0.427 131 G N -0.031 108.692 108.800 -0.127 0.000 2.932 131 G HA2 0.460 4.420 3.960 0.001 0.000 0.283 131 G HA3 0.460 4.420 3.960 0.001 0.000 0.283 131 G C -1.356 173.458 174.900 -0.142 0.000 1.336 131 G CA -0.598 44.439 45.100 -0.106 0.000 1.056 131 G HN 0.593 nan 8.290 nan 0.000 0.522 132 D N -0.691 119.645 120.400 -0.107 0.000 2.443 132 D HA 0.361 5.002 4.640 0.001 0.000 0.239 132 D C -0.210 175.926 176.300 -0.273 0.000 1.136 132 D CA 0.516 54.397 54.000 -0.198 0.000 0.879 132 D CB 1.618 42.398 40.800 -0.033 0.000 1.195 132 D HN 0.238 nan 8.370 nan 0.000 0.443 133 L N 2.763 123.706 121.223 -0.467 0.000 2.406 133 L HA 0.398 4.739 4.340 0.001 0.000 0.272 133 L C -1.625 175.018 176.870 -0.378 0.000 0.980 133 L CA -0.718 53.937 54.840 -0.308 0.000 0.831 133 L CB 0.713 42.627 42.059 -0.241 0.000 1.253 133 L HN 0.380 nan 8.230 nan 0.000 0.406 134 Y N 3.474 123.742 120.300 -0.053 0.000 2.387 134 Y HA 0.777 5.327 4.550 0.000 0.000 0.330 134 Y C 0.347 176.343 175.900 0.160 0.000 1.133 134 Y CA -0.460 57.689 58.100 0.081 0.000 1.152 134 Y CB 2.028 40.583 38.460 0.157 0.000 1.215 134 Y HN 0.615 nan 8.280 nan 0.000 0.466 135 A N 1.905 124.958 122.820 0.387 0.000 2.398 135 A HA 0.698 5.019 4.320 0.001 0.000 0.301 135 A C -1.610 176.181 177.584 0.344 0.000 1.041 135 A CA -0.716 51.533 52.037 0.353 0.000 0.711 135 A CB 0.928 20.021 19.000 0.156 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.619 123.760 119.914 0.378 0.000 2.432 136 V HA 0.378 4.499 4.120 0.001 0.000 0.275 136 V C -0.016 176.196 176.094 0.196 0.000 1.043 136 V CA 0.004 62.448 62.300 0.240 0.000 0.925 136 V CB 0.801 32.755 31.823 0.217 0.000 0.985 136 V HN 0.721 nan 8.190 nan 0.000 0.466 137 L N 4.810 126.107 121.223 0.124 0.000 2.330 137 L HA 0.688 5.029 4.340 0.001 0.000 0.271 137 L C -0.060 176.982 176.870 0.287 0.000 1.013 137 L CA -0.542 54.388 54.840 0.151 0.000 0.816 137 L CB 1.777 43.782 42.059 -0.090 0.000 1.287 137 L HN 0.584 nan 8.230 nan 0.000 0.435 138 N N 0.250 119.201 118.700 0.418 0.000 2.329 138 N HA 0.298 5.039 4.740 0.001 0.000 0.282 138 N C 0.056 175.802 175.510 0.394 0.000 1.198 138 N CA -0.623 52.679 53.050 0.421 0.000 0.790 138 N CB 2.548 41.184 38.487 0.249 0.000 1.579 138 N HN 0.503 nan 8.380 nan 0.000 0.475 139 R N 0.461 121.051 120.500 0.150 0.000 2.189 139 R HA 0.016 4.357 4.340 0.001 0.000 0.218 139 R C 0.219 176.600 176.300 0.134 0.000 1.074 139 R CA 0.629 56.682 56.100 -0.079 0.000 0.991 139 R CB -0.822 29.317 30.300 -0.269 0.000 0.883 139 R HN 0.476 nan 8.270 nan 0.000 0.457 140 N N 1.595 120.371 118.700 0.126 0.000 2.444 140 N HA 0.013 4.754 4.740 0.001 0.000 0.262 140 N C 0.747 176.238 175.510 -0.032 0.000 0.974 140 N CA -0.125 52.948 53.050 0.037 0.000 0.933 140 N CB 1.391 39.885 38.487 0.011 0.000 1.137 140 N HN 0.059 nan 8.380 nan 0.000 0.498 141 K N 1.968 122.143 120.400 -0.375 0.000 2.280 141 K HA -0.065 4.256 4.320 0.001 0.000 0.202 141 K C -0.256 176.254 176.600 -0.149 0.000 1.047 141 K CA 1.208 57.169 56.287 -0.542 0.000 0.942 141 K CB 0.279 32.136 32.500 -1.071 0.000 0.739 141 K HN 0.335 nan 8.250 nan 0.000 0.457 142 D N 0.983 121.328 120.400 -0.090 0.000 2.349 142 D HA 0.132 4.773 4.640 0.001 0.000 0.214 142 D C -0.138 176.172 176.300 0.018 0.000 1.063 142 D CA 0.110 54.099 54.000 -0.017 0.000 0.847 142 D CB 0.630 41.416 40.800 -0.024 0.000 0.933 142 D HN 0.354 nan 8.370 nan 0.000 0.513 143 A N 1.072 123.910 122.820 0.031 0.000 2.454 143 A HA 0.500 4.821 4.320 0.001 0.000 0.260 143 A C 0.627 178.251 177.584 0.066 0.000 1.106 143 A CA -0.285 51.781 52.037 0.048 0.000 0.780 143 A CB 0.342 19.379 19.000 0.061 0.000 1.044 143 A HN 0.154 nan 8.150 nan 0.000 0.498 144 A N 2.425 125.278 122.820 0.054 0.000 2.462 144 A HA 0.540 4.861 4.320 0.001 0.000 0.243 144 A C 0.935 178.541 177.584 0.036 0.000 1.076 144 A CA 0.205 52.279 52.037 0.062 0.000 0.773 144 A CB -0.139 18.890 19.000 0.049 0.000 1.010 144 A HN 2.187 nan 8.150 nan 0.000 0.493 145 A N 2.173 125.004 122.820 0.018 0.000 2.524 145 A HA 0.497 4.817 4.320 0.001 0.000 0.250 145 A C 0.971 178.463 177.584 -0.153 0.000 1.078 145 A CA 0.419 52.387 52.037 -0.115 0.000 0.761 145 A CB -0.511 18.269 19.000 -0.368 0.000 1.012 145 A HN 1.591 nan 8.150 nan 0.000 0.500 146 G N 0.768 109.501 108.800 -0.111 0.000 2.543 146 G HA2 0.377 4.338 3.960 0.001 0.000 0.290 146 G HA3 0.377 4.338 3.960 0.001 0.000 0.290 146 G C 0.242 175.049 174.900 -0.155 0.000 1.310 146 G CA -0.174 44.868 45.100 -0.095 0.000 1.025 146 G HN 0.616 nan 8.290 nan 0.000 0.502 147 D N -0.563 119.770 120.400 -0.113 0.000 2.144 147 D HA -0.064 4.577 4.640 0.001 0.000 0.200 147 D C 2.350 178.547 176.300 -0.171 0.000 0.978 147 D CA 0.881 54.799 54.000 -0.136 0.000 0.833 147 D CB 0.153 40.901 40.800 -0.086 0.000 0.961 147 D HN 0.393 nan 8.370 nan 0.000 0.470 148 K N 0.414 120.733 120.400 -0.133 0.000 2.002 148 K HA -0.086 4.234 4.320 0.001 0.000 0.209 148 K C 2.126 178.430 176.600 -0.493 0.000 1.048 148 K CA 0.651 56.812 56.287 -0.210 0.000 0.930 148 K CB -0.329 32.174 32.500 0.005 0.000 0.714 148 K HN -0.033 nan 8.250 nan 0.000 0.438 149 V N 1.828 121.529 119.914 -0.356 0.000 2.548 149 V HA -0.197 3.924 4.120 0.001 0.000 0.249 149 V C 1.796 177.626 176.094 -0.441 0.000 1.055 149 V CA 1.644 63.693 62.300 -0.419 0.000 1.065 149 V CB -0.182 31.626 31.823 -0.025 0.000 0.681 149 V HN 0.259 nan 8.190 nan 0.000 0.462 150 K N -0.297 119.831 120.400 -0.452 0.000 2.097 150 K HA -0.102 4.218 4.320 0.001 0.000 0.205 150 K C 2.315 178.717 176.600 -0.330 0.000 1.050 150 K CA 1.581 57.563 56.287 -0.510 0.000 0.938 150 K CB -0.262 31.925 32.500 -0.521 0.000 0.718 150 K HN 0.426 nan 8.250 nan 0.000 0.442 151 S N 1.018 116.544 115.700 -0.289 0.000 2.382 151 S HA -0.144 4.327 4.470 0.001 0.000 0.228 151 S C 2.103 176.566 174.600 -0.229 0.000 1.027 151 S CA 1.214 59.282 58.200 -0.221 0.000 0.991 151 S CB -0.174 62.912 63.200 -0.191 0.000 0.823 151 S HN 0.427 nan 8.310 nan 0.000 0.469 152 A N 1.087 123.703 122.820 -0.340 0.000 1.933 152 A HA -0.038 4.283 4.320 0.001 0.000 0.218 152 A C 2.307 179.794 177.584 -0.162 0.000 1.175 152 A CA 1.351 53.220 52.037 -0.280 0.000 0.628 152 A CB -0.833 17.893 19.000 -0.456 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.141 119.658 119.914 -0.192 0.000 2.287 153 V HA -0.244 3.877 4.120 0.001 0.000 0.248 153 V C 2.799 178.846 176.094 -0.079 0.000 1.053 153 V CA 2.397 64.619 62.300 -0.130 0.000 1.027 153 V CB -0.870 30.819 31.823 -0.222 0.000 0.646 153 V HN 0.565 nan 8.190 nan 0.000 0.447 154 S N 0.193 115.838 115.700 -0.092 0.000 2.368 154 S HA -0.177 4.294 4.470 0.001 0.000 0.225 154 S C 2.167 176.738 174.600 -0.049 0.000 1.030 154 S CA 1.421 59.588 58.200 -0.056 0.000 0.999 154 S CB -0.507 62.656 63.200 -0.063 0.000 0.844 154 S HN 0.662 nan 8.310 nan 0.000 0.459 155 A N 1.063 123.845 122.820 -0.063 0.000 2.067 155 A HA 0.224 4.545 4.320 0.001 0.000 0.219 155 A C 2.077 179.646 177.584 -0.025 0.000 1.158 155 A CA 1.372 53.384 52.037 -0.042 0.000 0.661 155 A CB -0.638 18.333 19.000 -0.048 0.000 0.801 155 A HN 0.499 nan 8.150 nan 0.000 0.452 156 A N -1.504 121.299 122.820 -0.029 0.000 2.238 156 A HA 0.336 4.656 4.320 0.001 0.000 0.208 156 A C 1.076 178.643 177.584 -0.029 0.000 1.177 156 A CA 1.135 53.160 52.037 -0.021 0.000 0.804 156 A CB -0.891 18.090 19.000 -0.032 0.000 0.823 156 A HN 0.858 nan 8.150 nan 0.000 0.482 157 T N -0.725 113.815 114.554 -0.023 0.000 4.131 157 T HA -0.151 4.199 4.350 0.001 0.000 0.347 157 T C -0.103 174.586 174.700 -0.018 0.000 0.755 157 T CA 1.173 63.265 62.100 -0.014 0.000 1.936 157 T CB -2.233 66.632 68.868 -0.004 0.000 1.861 157 T HN 0.437 nan 8.240 nan 0.000 0.863 158 L N 0.051 121.262 121.223 -0.020 0.000 2.319 158 L HA 0.649 4.990 4.340 0.001 0.000 0.267 158 L C 0.297 177.211 176.870 0.072 0.000 1.011 158 L CA -1.117 53.732 54.840 0.016 0.000 0.818 158 L CB 1.399 43.464 42.059 0.010 0.000 1.316 158 L HN -0.004 nan 8.230 nan 0.000 0.432 159 E N 0.962 121.235 120.200 0.122 0.000 2.113 159 E HA 0.110 4.461 4.350 0.001 0.000 0.273 159 E C 0.152 176.886 176.600 0.224 0.000 0.924 159 E CA -0.349 56.127 56.400 0.127 0.000 0.764 159 E CB 1.582 31.327 29.700 0.074 0.000 1.104 159 E HN 0.436 nan 8.360 nan 0.000 0.406 160 F N 3.400 123.345 119.950 -0.008 0.000 2.202 160 F HA -0.238 4.289 4.527 0.000 0.000 0.301 160 F C 2.158 177.985 175.800 0.044 0.000 1.082 160 F CA 1.819 59.747 58.000 -0.120 0.000 1.313 160 F CB 0.023 38.865 39.000 -0.264 0.000 1.024 160 F HN 0.403 nan 8.300 nan 0.000 0.495 161 S N -0.390 115.295 115.700 -0.025 0.000 2.440 161 S HA -0.184 4.287 4.470 0.001 0.000 0.238 161 S C 1.798 176.338 174.600 -0.100 0.000 1.010 161 S CA 0.921 59.064 58.200 -0.095 0.000 0.972 161 S CB -0.534 62.656 63.200 -0.016 0.000 0.774 161 S HN 0.385 nan 8.310 nan 0.000 0.501 162 K N 0.270 120.661 120.400 -0.015 0.000 2.365 162 K HA 0.228 4.549 4.320 0.001 0.000 0.197 162 K C -0.180 176.366 176.600 -0.091 0.000 1.042 162 K CA -0.059 56.205 56.287 -0.039 0.000 0.987 162 K CB -0.310 32.180 32.500 -0.017 0.000 0.779 162 K HN 0.412 nan 8.250 nan 0.000 0.484 163 F N 1.589 121.320 119.950 -0.364 0.000 2.506 163 F HA 0.054 4.581 4.527 0.001 0.000 0.351 163 F C 1.082 176.607 175.800 -0.459 0.000 1.136 163 F CA -0.559 57.199 58.000 -0.404 0.000 1.298 163 F CB 0.302 39.019 39.000 -0.471 0.000 1.145 163 F HN -0.187 nan 8.300 nan 0.000 0.593 164 I N 2.157 122.479 120.570 -0.414 0.000 2.331 164 I HA 0.119 4.290 4.170 0.001 0.000 0.292 164 I C 0.347 176.249 176.117 -0.358 0.000 0.998 164 I CA -0.384 60.635 61.300 -0.468 0.000 1.267 164 I CB 0.958 38.524 38.000 -0.724 0.000 1.386 164 I HN 0.427 nan 8.210 nan 0.000 0.476 165 S N 3.522 119.137 115.700 -0.142 0.000 2.580 165 S HA 0.223 4.694 4.470 0.001 0.000 0.274 165 S C 1.251 175.905 174.600 0.090 0.000 1.329 165 S CA -0.124 58.080 58.200 0.006 0.000 1.036 165 S CB 0.620 63.833 63.200 0.022 0.000 0.919 165 S HN 0.781 nan 8.310 nan 0.000 0.515 166 T N 1.168 115.832 114.554 0.184 0.000 3.060 166 T HA 0.108 4.459 4.350 0.001 0.000 0.249 166 T C 1.458 176.249 174.700 0.153 0.000 1.079 166 T CA 0.232 62.462 62.100 0.216 0.000 1.013 166 T CB -0.192 68.843 68.868 0.280 0.000 0.975 166 T HN 0.788 nan 8.240 nan 0.000 0.518 167 K N 1.205 121.679 120.400 0.123 0.000 2.280 167 K HA -0.066 4.254 4.320 0.001 0.000 0.202 167 K C 1.042 177.680 176.600 0.064 0.000 1.047 167 K CA 1.126 57.468 56.287 0.092 0.000 0.942 167 K CB -0.071 32.475 32.500 0.078 0.000 0.739 167 K HN 0.172 nan 8.250 nan 0.000 0.457 168 E N 1.135 121.369 120.200 0.057 0.000 2.419 168 E HA 0.051 4.402 4.350 0.001 0.000 0.190 168 E C -0.179 176.442 176.600 0.035 0.000 1.040 168 E CA 0.140 56.563 56.400 0.038 0.000 0.900 168 E CB 0.163 29.881 29.700 0.029 0.000 1.054 168 E HN 0.527 nan 8.360 nan 0.000 0.462 169 N N 1.339 120.067 118.700 0.046 0.000 2.270 169 N HA 0.017 4.757 4.740 0.001 0.000 0.198 169 N C -0.336 175.188 175.510 0.024 0.000 1.117 169 N CA -0.189 52.882 53.050 0.035 0.000 0.845 169 N CB 0.250 38.767 38.487 0.049 0.000 0.980 169 N HN -0.054 nan 8.380 nan 0.000 0.486 170 N N 0.204 118.913 118.700 0.015 0.000 2.721 170 N HA -0.166 4.575 4.740 0.001 0.000 0.249 170 N C -0.986 174.496 175.510 -0.046 0.000 1.072 170 N CA 0.571 53.617 53.050 -0.007 0.000 0.710 170 N CB -2.047 36.438 38.487 -0.003 0.000 0.993 170 N HN 0.303 nan 8.380 nan 0.000 0.547 171 c N 0.704 119.258 118.600 -0.077 0.000 2.536 171 c HA 0.700 5.270 4.570 0.001 0.000 0.396 171 c C 1.269 175.104 174.090 -0.425 0.000 1.279 171 c CA -0.632 55.551 56.329 -0.244 0.000 2.148 171 c CB 0.649 42.973 42.510 -0.310 0.000 2.584 171 c HN 0.525 nan 8.230 nan 0.000 0.579 172 A N 2.780 125.311 122.820 -0.481 0.000 2.343 172 A HA 0.803 5.123 4.320 0.001 0.000 0.316 172 A C -1.331 175.981 177.584 -0.453 0.000 1.104 172 A CA -0.368 51.450 52.037 -0.365 0.000 0.768 172 A CB 0.534 19.416 19.000 -0.197 0.000 1.213 172 A HN 0.821 nan 8.150 nan 0.000 0.456 173 Y N 0.366 120.612 120.300 -0.090 0.000 2.509 173 Y HA 0.459 5.010 4.550 0.001 0.000 0.341 173 Y C 0.085 175.888 175.900 -0.162 0.000 1.038 173 Y CA -0.817 57.187 58.100 -0.160 0.000 1.089 173 Y CB 1.724 40.224 38.460 0.067 0.000 1.241 173 Y HN 0.631 nan 8.280 nan 0.000 0.468 174 D N 1.396 121.736 120.400 -0.099 0.000 2.500 174 D HA 0.161 4.802 4.640 0.001 0.000 0.219 174 D C 0.044 176.339 176.300 -0.009 0.000 1.137 174 D CA 0.025 53.997 54.000 -0.046 0.000 0.946 174 D CB -0.166 40.602 40.800 -0.053 0.000 1.022 174 D HN 0.674 nan 8.370 nan 0.000 0.518 175 N N 1.640 120.355 118.700 0.025 0.000 2.166 175 N HA -0.151 4.590 4.740 0.001 0.000 0.186 175 N C 0.925 176.421 175.510 -0.023 0.000 1.019 175 N CA 0.847 53.898 53.050 0.001 0.000 0.856 175 N CB 0.274 38.770 38.487 0.015 0.000 0.993 175 N HN 0.396 nan 8.380 nan 0.000 0.426 176 D N 0.195 120.582 120.400 -0.022 0.000 2.117 176 D HA -0.150 4.490 4.640 0.001 0.000 0.197 176 D C 2.011 178.285 176.300 -0.043 0.000 0.987 176 D CA 0.934 54.915 54.000 -0.032 0.000 0.829 176 D CB -0.448 40.334 40.800 -0.031 0.000 0.961 176 D HN 0.169 nan 8.370 nan 0.000 0.460 177 S N 0.364 116.029 115.700 -0.058 0.000 2.356 177 S HA -0.115 4.355 4.470 0.001 0.000 0.223 177 S C 2.249 176.812 174.600 -0.061 0.000 1.032 177 S CA 0.611 58.746 58.200 -0.109 0.000 1.005 177 S CB -0.345 62.716 63.200 -0.232 0.000 0.867 177 S HN 0.182 nan 8.310 nan 0.000 0.449 178 L N 0.764 121.996 121.223 0.015 0.000 2.042 178 L HA -0.134 4.207 4.340 0.001 0.000 0.210 178 L C 2.792 179.672 176.870 0.016 0.000 1.076 178 L CA 1.675 56.549 54.840 0.056 0.000 0.749 178 L CB -0.450 41.633 42.059 0.040 0.000 0.893 178 L HN 0.340 nan 8.230 nan 0.000 0.432 179 K N -0.257 120.133 120.400 -0.018 0.000 2.057 179 K HA -0.140 4.180 4.320 0.001 0.000 0.206 179 K C 2.311 178.906 176.600 -0.008 0.000 1.050 179 K CA 1.725 57.999 56.287 -0.021 0.000 0.935 179 K CB -0.172 32.305 32.500 -0.038 0.000 0.715 179 K HN 0.380 nan 8.250 nan 0.000 0.439 180 S N 1.216 116.905 115.700 -0.018 0.000 2.428 180 S HA -0.048 4.423 4.470 0.001 0.000 0.230 180 S C 1.984 176.582 174.600 -0.003 0.000 1.014 180 S CA 0.618 58.809 58.200 -0.016 0.000 0.957 180 S CB -0.459 62.724 63.200 -0.030 0.000 0.784 180 S HN 0.174 nan 8.310 nan 0.000 0.499 181 L N 0.806 122.029 121.223 0.000 0.000 2.265 181 L HA 0.018 4.358 4.340 0.001 0.000 0.215 181 L C 2.322 179.227 176.870 0.058 0.000 1.117 181 L CA 0.761 55.618 54.840 0.027 0.000 0.782 181 L CB -0.612 41.477 42.059 0.049 0.000 0.914 181 L HN 0.342 nan 8.230 nan 0.000 0.441 182 L N -0.322 120.935 121.223 0.056 0.000 2.187 182 L HA -0.201 4.139 4.340 0.001 0.000 0.213 182 L C 2.577 179.482 176.870 0.058 0.000 1.100 182 L CA 1.784 56.666 54.840 0.070 0.000 0.765 182 L CB -0.804 41.292 42.059 0.063 0.000 0.904 182 L HN 0.465 nan 8.230 nan 0.000 0.437 183 T N -4.069 110.509 114.554 0.040 0.000 3.100 183 T HA 0.053 4.403 4.350 0.001 0.000 0.253 183 T C 0.954 175.675 174.700 0.035 0.000 1.118 183 T CA -0.040 62.079 62.100 0.033 0.000 1.058 183 T CB 0.171 69.051 68.868 0.020 0.000 0.953 183 T HN -0.030 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.426 120.400 0.044 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.314 56.287 0.045 0.000 0.838 184 K CB 0.000 32.524 32.500 0.040 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543