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 1np4_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 0.000 177.561 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 c N 0.993 119.569 118.600 -0.041 0.000 2.534 2 c HA 0.684 5.255 4.570 0.001 0.000 0.385 2 c C 1.873 175.986 174.090 0.039 0.000 1.264 2 c CA 0.668 56.995 56.329 -0.003 0.000 2.342 2 c CB 0.743 43.258 42.510 0.008 0.000 2.564 2 c HN 1.151 nan 8.230 nan 0.000 0.603 3 T N -2.133 112.455 114.554 0.057 0.000 3.087 3 T HA 0.201 4.551 4.350 0.001 0.000 0.283 3 T C 0.004 174.733 174.700 0.048 0.000 0.956 3 T CA -0.090 62.041 62.100 0.051 0.000 0.894 3 T CB 0.093 68.989 68.868 0.046 0.000 1.160 3 T HN 0.577 nan 8.240 nan 0.000 0.532 4 K N 2.629 123.058 120.400 0.049 0.000 2.221 4 K HA 0.470 4.791 4.320 0.001 0.000 0.258 4 K C -1.199 175.313 176.600 -0.146 0.000 0.944 4 K CA -0.608 55.663 56.287 -0.026 0.000 0.823 4 K CB 1.825 34.324 32.500 -0.003 0.000 1.113 4 K HN 0.093 nan 8.250 nan 0.000 0.431 5 N N 1.816 120.449 118.700 -0.113 0.000 2.817 5 N HA 0.171 4.911 4.740 0.001 0.000 0.234 5 N C -0.955 174.462 175.510 -0.155 0.000 1.066 5 N CA -0.312 52.665 53.050 -0.123 0.000 0.926 5 N CB 0.577 39.032 38.487 -0.054 0.000 1.176 5 N HN 0.622 nan 8.380 nan 0.000 0.506 6 A N 3.580 126.223 122.820 -0.294 0.000 2.462 6 A HA 0.322 4.642 4.320 0.001 0.000 0.243 6 A C 0.201 177.731 177.584 -0.089 0.000 1.076 6 A CA -0.177 51.747 52.037 -0.189 0.000 0.773 6 A CB 0.092 18.935 19.000 -0.262 0.000 1.010 6 A HN 0.606 nan 8.150 nan 0.000 0.493 7 I N 1.796 122.346 120.570 -0.033 0.000 2.331 7 I HA 0.386 4.556 4.170 0.001 0.000 0.292 7 I C 0.978 177.079 176.117 -0.027 0.000 0.998 7 I CA -0.297 60.985 61.300 -0.029 0.000 1.267 7 I CB 0.514 38.510 38.000 -0.007 0.000 1.386 7 I HN 0.730 nan 8.210 nan 0.000 0.476 8 A N 6.220 129.002 122.820 -0.064 0.000 2.386 8 A HA 0.168 4.489 4.320 0.001 0.000 0.248 8 A C 0.450 178.016 177.584 -0.031 0.000 1.082 8 A CA -0.323 51.655 52.037 -0.098 0.000 0.789 8 A CB 0.239 19.136 19.000 -0.172 0.000 1.025 8 A HN 0.798 nan 8.150 nan 0.000 0.490 9 Q N 0.829 120.616 119.800 -0.023 0.000 2.300 9 Q HA 0.116 4.456 4.340 0.001 0.000 0.280 9 Q C -0.523 175.538 176.000 0.101 0.000 1.033 9 Q CA 0.255 56.101 55.803 0.071 0.000 0.903 9 Q CB 0.275 29.075 28.738 0.104 0.000 1.195 9 Q HN 0.691 nan 8.270 nan 0.000 0.386 10 T N 3.191 117.802 114.554 0.096 0.000 2.870 10 T HA 0.337 4.687 4.350 0.001 0.000 0.300 10 T C 0.796 175.562 174.700 0.109 0.000 0.989 10 T CA 0.538 62.691 62.100 0.088 0.000 1.139 10 T CB 0.672 69.581 68.868 0.068 0.000 0.920 10 T HN 0.939 nan 8.240 nan 0.000 0.537 11 G N 2.742 111.609 108.800 0.112 0.000 2.147 11 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 11 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 11 G C 0.042 175.018 174.900 0.128 0.000 1.005 11 G CA -0.377 44.782 45.100 0.099 0.000 0.713 11 G HN 0.783 nan 8.290 nan 0.000 0.515 12 F N 1.615 121.581 119.950 0.026 0.000 2.612 12 F HA 0.334 4.862 4.527 0.001 0.000 0.389 12 F C 0.494 176.337 175.800 0.071 0.000 1.055 12 F CA -0.704 57.315 58.000 0.032 0.000 1.232 12 F CB 0.547 39.569 39.000 0.037 0.000 1.044 12 F HN 0.136 nan 8.300 nan 0.000 0.560 13 N N 6.355 124.701 118.700 -0.591 0.000 2.558 13 N HA 0.040 4.781 4.740 0.001 0.000 0.233 13 N C 0.880 175.908 175.510 -0.804 0.000 1.038 13 N CA -0.171 52.587 53.050 -0.486 0.000 0.934 13 N CB 0.695 39.059 38.487 -0.205 0.000 1.175 13 N HN 0.861 nan 8.380 nan 0.000 0.512 14 K N 2.399 122.397 120.400 -0.670 0.000 2.097 14 K HA -0.102 4.218 4.320 0.001 0.000 0.206 14 K C 0.361 177.048 176.600 0.146 0.000 1.049 14 K CA 1.185 57.349 56.287 -0.205 0.000 0.933 14 K CB 0.159 32.767 32.500 0.180 0.000 0.717 14 K HN 0.217 nan 8.250 nan 0.000 0.442 15 D N 1.246 121.672 120.400 0.043 0.000 2.178 15 D HA -0.097 4.543 4.640 0.001 0.000 0.201 15 D C 1.674 178.028 176.300 0.090 0.000 0.980 15 D CA 1.133 55.186 54.000 0.087 0.000 0.842 15 D CB 0.080 40.901 40.800 0.034 0.000 0.948 15 D HN 0.373 nan 8.370 nan 0.000 0.472 16 K N -0.523 119.903 120.400 0.044 0.000 2.116 16 K HA -0.109 4.211 4.320 0.001 0.000 0.203 16 K C 2.116 178.791 176.600 0.125 0.000 1.052 16 K CA 0.428 56.748 56.287 0.054 0.000 0.952 16 K CB -0.077 32.442 32.500 0.032 0.000 0.729 16 K HN 0.139 nan 8.250 nan 0.000 0.446 17 Y N 0.376 120.709 120.300 0.056 0.000 2.153 17 Y HA -0.106 4.445 4.550 0.002 0.000 0.289 17 Y C 0.696 176.617 175.900 0.036 0.000 1.127 17 Y CA 1.306 59.491 58.100 0.142 0.000 1.131 17 Y CB 0.121 38.649 38.460 0.113 0.000 0.995 17 Y HN -0.144 nan 8.280 nan 0.000 0.505 18 F N 2.028 122.177 119.950 0.332 0.000 2.733 18 F HA 0.140 4.667 4.527 0.000 0.000 0.344 18 F C 0.838 176.678 175.800 0.067 0.000 1.179 18 F CA -0.369 57.747 58.000 0.194 0.000 1.316 18 F CB -0.642 38.483 39.000 0.207 0.000 1.577 18 F HN 0.236 nan 8.300 nan 0.000 0.591 19 N N -0.090 118.664 118.700 0.091 0.000 2.270 19 N HA 0.147 4.887 4.740 0.001 0.000 0.198 19 N C 1.488 176.985 175.510 -0.021 0.000 1.117 19 N CA 0.581 53.645 53.050 0.024 0.000 0.845 19 N CB 0.347 38.812 38.487 -0.038 0.000 0.980 19 N HN 0.441 nan 8.380 nan 0.000 0.486 20 G N -0.341 108.451 108.800 -0.013 0.000 2.176 20 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 20 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 20 G C -0.235 174.596 174.900 -0.116 0.000 0.979 20 G CA 0.361 45.441 45.100 -0.034 0.000 0.641 20 G HN 0.605 nan 8.290 nan 0.000 0.530 21 D N -0.296 119.976 120.400 -0.214 0.000 2.411 21 D HA 0.550 5.191 4.640 0.001 0.000 0.251 21 D C 0.772 176.826 176.300 -0.411 0.000 1.201 21 D CA -0.222 53.593 54.000 -0.308 0.000 0.996 21 D CB 1.335 41.902 40.800 -0.388 0.000 1.101 21 D HN 0.197 nan 8.370 nan 0.000 0.504 22 V N 1.227 120.864 119.914 -0.463 0.000 2.539 22 V HA 0.341 4.462 4.120 0.001 0.000 0.292 22 V C -0.513 175.143 176.094 -0.729 0.000 1.045 22 V CA -0.503 61.469 62.300 -0.546 0.000 0.945 22 V CB 1.225 32.693 31.823 -0.592 0.000 0.993 22 V HN 0.468 nan 8.190 nan 0.000 0.464 23 W N 2.821 123.787 121.300 -0.558 0.000 2.587 23 W HA 0.637 5.298 4.660 0.002 0.000 0.324 23 W C -0.974 175.220 176.519 -0.542 0.000 1.040 23 W CA -0.508 56.574 57.345 -0.438 0.000 1.222 23 W CB 1.477 30.751 29.460 -0.310 0.000 1.381 23 W HN 0.453 nan 8.180 nan 0.000 0.483 24 Y N 1.891 122.251 120.300 0.101 0.000 2.360 24 Y HA 0.476 5.026 4.550 0.001 0.000 0.337 24 Y C 0.246 176.184 175.900 0.062 0.000 1.039 24 Y CA -1.249 56.815 58.100 -0.059 0.000 1.109 24 Y CB 0.989 39.333 38.460 -0.194 0.000 1.201 24 Y HN -0.042 nan 8.280 nan 0.000 0.458 25 V N 3.051 123.086 119.914 0.201 0.000 2.427 25 V HA 0.063 4.183 4.120 0.001 0.000 0.268 25 V C 0.811 177.060 176.094 0.258 0.000 1.046 25 V CA 0.481 62.900 62.300 0.198 0.000 0.970 25 V CB 0.731 32.633 31.823 0.130 0.000 1.001 25 V HN 1.087 nan 8.190 nan 0.000 0.476 26 T N 0.373 115.085 114.554 0.263 0.000 3.023 26 T HA 0.222 4.573 4.350 0.001 0.000 0.249 26 T C 0.161 175.024 174.700 0.271 0.000 1.050 26 T CA 0.080 62.331 62.100 0.250 0.000 1.088 26 T CB 0.208 69.206 68.868 0.216 0.000 0.946 26 T HN 0.625 nan 8.240 nan 0.000 0.480 27 D N 0.078 120.674 120.400 0.327 0.000 2.736 27 D HA 0.566 5.206 4.640 0.001 0.000 0.223 27 D C -1.576 175.023 176.300 0.498 0.000 1.231 27 D CA -0.822 53.379 54.000 0.335 0.000 0.818 27 D CB 1.638 42.622 40.800 0.306 0.000 1.587 27 D HN 0.480 nan 8.370 nan 0.000 0.463 28 Y N -0.271 120.185 120.300 0.259 0.000 2.597 28 Y HA 0.793 5.343 4.550 0.000 0.000 0.340 28 Y C -2.119 173.596 175.900 -0.309 0.000 1.097 28 Y CA -1.530 56.617 58.100 0.078 0.000 1.037 28 Y CB 1.157 39.620 38.460 0.005 0.000 1.305 28 Y HN 0.376 nan 8.280 nan 0.000 0.463 29 L N 3.135 124.117 121.223 -0.401 0.000 2.406 29 L HA 0.512 4.852 4.340 0.001 0.000 0.270 29 L C -1.572 175.226 176.870 -0.120 0.000 0.982 29 L CA -0.310 54.181 54.840 -0.581 0.000 0.843 29 L CB 1.421 42.752 42.059 -1.213 0.000 1.225 29 L HN 0.827 nan 8.230 nan 0.000 0.412 30 D N 4.245 124.619 120.400 -0.045 0.000 2.274 30 D HA 0.235 4.875 4.640 0.001 0.000 0.239 30 D C 0.895 177.181 176.300 -0.024 0.000 1.104 30 D CA -0.159 53.837 54.000 -0.007 0.000 0.840 30 D CB 1.473 42.288 40.800 0.024 0.000 1.100 30 D HN 0.643 nan 8.370 nan 0.000 0.477 31 L N 2.430 123.652 121.223 -0.001 0.000 2.395 31 L HA 0.029 4.370 4.340 0.001 0.000 0.218 31 L C 0.678 177.544 176.870 -0.006 0.000 1.130 31 L CA 0.797 55.648 54.840 0.019 0.000 0.826 31 L CB 0.125 42.223 42.059 0.066 0.000 0.941 31 L HN 0.397 nan 8.230 nan 0.000 0.451 32 E N 0.673 120.859 120.200 -0.024 0.000 3.406 32 E HA 0.177 4.528 4.350 0.001 0.000 0.210 32 E C -2.237 174.344 176.600 -0.033 0.000 1.167 32 E CA -1.876 54.507 56.400 -0.029 0.000 1.132 32 E CB 0.827 30.503 29.700 -0.040 0.000 1.309 32 E HN 0.024 nan 8.360 nan 0.000 0.424 33 P HA -0.064 nan 4.420 nan 0.000 0.258 33 P C -0.174 177.112 177.300 -0.023 0.000 1.187 33 P CA 0.187 63.274 63.100 -0.022 0.000 0.767 33 P CB 0.643 32.330 31.700 -0.023 0.000 0.770 34 D N 2.073 122.458 120.400 -0.026 0.000 2.352 34 D HA -0.031 4.609 4.640 0.001 0.000 0.238 34 D C 0.967 177.257 176.300 -0.017 0.000 1.286 34 D CA 0.331 54.315 54.000 -0.027 0.000 0.923 34 D CB 0.446 41.225 40.800 -0.034 0.000 1.146 34 D HN 0.276 nan 8.370 nan 0.000 0.471 35 D N -0.982 119.408 120.400 -0.017 0.000 2.277 35 D HA -0.006 4.635 4.640 0.001 0.000 0.208 35 D C -0.116 176.179 176.300 -0.008 0.000 0.962 35 D CA 0.538 54.531 54.000 -0.012 0.000 0.865 35 D CB 0.220 41.012 40.800 -0.012 0.000 0.939 35 D HN 0.126 nan 8.370 nan 0.000 0.510 36 V N 0.878 120.787 119.914 -0.008 0.000 2.339 36 V HA 0.336 4.457 4.120 0.001 0.000 0.261 36 V C -2.393 173.705 176.094 0.007 0.000 1.058 36 V CA -1.780 60.519 62.300 -0.002 0.000 0.897 36 V CB 0.205 32.027 31.823 -0.002 0.000 1.052 36 V HN -0.052 nan 8.190 nan 0.000 0.480 37 P HA 0.524 nan 4.420 nan 0.000 0.288 37 P C -0.851 176.467 177.300 0.031 0.000 1.363 37 P CA -0.286 62.826 63.100 0.021 0.000 0.837 37 P CB 1.022 32.728 31.700 0.011 0.000 0.981 38 K N 2.228 122.661 120.400 0.055 0.000 2.482 38 K HA 0.627 4.947 4.320 0.001 0.000 0.257 38 K C 0.214 176.879 176.600 0.108 0.000 0.969 38 K CA -1.067 55.257 56.287 0.061 0.000 0.842 38 K CB 1.215 33.748 32.500 0.056 0.000 1.359 38 K HN 0.052 nan 8.250 nan 0.000 0.441 39 R N 0.470 121.015 120.500 0.075 0.000 2.726 39 R HA 0.395 4.735 4.340 0.001 0.000 0.272 39 R C -0.693 175.690 176.300 0.138 0.000 1.097 39 R CA -0.371 55.788 56.100 0.100 0.000 1.198 39 R CB -0.271 30.045 30.300 0.026 0.000 1.114 39 R HN 0.780 nan 8.270 nan 0.000 0.550 40 Y N -1.791 118.496 120.300 -0.023 0.000 2.620 40 Y HA 0.248 4.799 4.550 0.001 0.000 0.331 40 Y C -1.403 174.460 175.900 -0.063 0.000 1.173 40 Y CA -0.667 57.368 58.100 -0.108 0.000 1.076 40 Y CB 1.848 40.198 38.460 -0.185 0.000 1.336 40 Y HN 0.720 nan 8.280 nan 0.000 0.459 41 c N 2.999 121.536 118.600 -0.105 0.000 2.547 41 c HA 1.017 5.588 4.570 0.001 0.000 0.313 41 c C -0.579 173.542 174.090 0.052 0.000 1.191 41 c CA -0.630 55.742 56.329 0.072 0.000 1.474 41 c CB 0.683 43.218 42.510 0.041 0.000 2.081 41 c HN 0.882 nan 8.230 nan 0.000 0.476 42 A N 1.666 124.593 122.820 0.178 0.000 2.547 42 A HA 1.013 5.334 4.320 0.001 0.000 0.297 42 A C -1.018 176.643 177.584 0.129 0.000 1.056 42 A CA 0.004 52.023 52.037 -0.030 0.000 0.688 42 A CB 1.363 20.172 19.000 -0.318 0.000 1.282 42 A HN 1.915 nan 8.150 nan 0.000 0.400 43 A N 0.555 123.426 122.820 0.086 0.000 2.606 43 A HA 0.904 5.224 4.320 0.001 0.000 0.293 43 A C -1.359 176.196 177.584 -0.049 0.000 1.082 43 A CA -0.271 51.754 52.037 -0.021 0.000 0.685 43 A CB 1.164 20.095 19.000 -0.115 0.000 1.284 43 A HN 2.301 nan 8.150 nan 0.000 0.408 44 L N -2.303 118.859 121.223 -0.102 0.000 2.469 44 L HA 1.042 5.383 4.340 0.001 0.000 0.256 44 L C -0.391 176.443 176.870 -0.059 0.000 1.006 44 L CA -0.740 54.074 54.840 -0.043 0.000 0.832 44 L CB 1.720 43.754 42.059 -0.043 0.000 1.421 44 L HN 1.478 nan 8.230 nan 0.000 0.410 45 A N 0.784 123.597 122.820 -0.011 0.000 2.356 45 A HA 0.999 5.320 4.320 0.001 0.000 0.310 45 A C -0.643 176.971 177.584 0.050 0.000 1.075 45 A CA 0.018 52.035 52.037 -0.034 0.000 0.746 45 A CB 1.386 20.363 19.000 -0.038 0.000 1.221 45 A HN 1.505 nan 8.150 nan 0.000 0.443 46 A N 1.606 124.453 122.820 0.045 0.000 2.356 46 A HA 0.962 5.283 4.320 0.001 0.000 0.310 46 A C 0.152 177.885 177.584 0.248 0.000 1.075 46 A CA 0.081 52.233 52.037 0.192 0.000 0.746 46 A CB 1.386 20.438 19.000 0.087 0.000 1.221 46 A HN 2.284 nan 8.150 nan 0.000 0.443 47 G N -0.073 108.942 108.800 0.359 0.000 2.561 47 G HA2 0.684 4.644 3.960 0.001 0.000 0.310 47 G HA3 0.684 4.644 3.960 0.001 0.000 0.310 47 G C -0.675 174.339 174.900 0.191 0.000 1.292 47 G CA 0.248 45.509 45.100 0.269 0.000 0.811 47 G HN 1.356 nan 8.290 nan 0.000 0.482 48 T N -2.193 112.427 114.554 0.109 0.000 2.855 48 T HA 0.780 5.131 4.350 0.001 0.000 0.281 48 T C -0.340 174.385 174.700 0.041 0.000 1.007 48 T CA -0.103 62.026 62.100 0.048 0.000 1.009 48 T CB 1.901 70.786 68.868 0.028 0.000 0.983 48 T HN 1.845 nan 8.240 nan 0.000 0.455 49 A N 2.468 125.306 122.820 0.030 0.000 2.457 49 A HA 0.701 5.022 4.320 0.001 0.000 0.283 49 A C 0.663 178.258 177.584 0.018 0.000 1.166 49 A CA -0.238 51.815 52.037 0.028 0.000 0.740 49 A CB 0.389 19.410 19.000 0.036 0.000 1.181 49 A HN 2.369 nan 8.150 nan 0.000 0.446 50 S N 1.813 117.522 115.700 0.014 0.000 3.698 50 S HA 0.021 4.492 4.470 0.001 0.000 0.338 50 S C 1.793 176.397 174.600 0.006 0.000 1.089 50 S CA 1.815 60.021 58.200 0.010 0.000 0.991 50 S CB -1.712 61.495 63.200 0.011 0.000 0.909 50 S HN 3.066 nan 8.310 nan 0.000 0.485 51 G N -0.313 108.489 108.800 0.004 0.000 2.205 51 G HA2 -0.287 3.673 3.960 0.001 0.000 0.261 51 G HA3 -0.287 3.673 3.960 0.001 0.000 0.261 51 G C -0.076 174.816 174.900 -0.012 0.000 0.980 51 G CA 0.572 45.670 45.100 -0.003 0.000 0.632 51 G HN 1.013 nan 8.290 nan 0.000 0.533 52 K N 0.264 120.660 120.400 -0.008 0.000 2.156 52 K HA 0.596 4.916 4.320 0.001 0.000 0.271 52 K C -0.256 176.326 176.600 -0.030 0.000 0.995 52 K CA -1.021 55.258 56.287 -0.014 0.000 0.890 52 K CB 2.261 34.763 32.500 0.004 0.000 1.073 52 K HN 0.073 nan 8.250 nan 0.000 0.454 53 L N 3.589 124.766 121.223 -0.078 0.000 2.361 53 L HA 0.142 4.483 4.340 0.001 0.000 0.278 53 L C 0.103 176.958 176.870 -0.024 0.000 1.113 53 L CA 0.737 55.482 54.840 -0.157 0.000 0.849 53 L CB 0.111 41.948 42.059 -0.370 0.000 1.155 53 L HN 0.392 nan 8.230 nan 0.000 0.452 54 K N 3.706 124.148 120.400 0.070 0.000 2.395 54 K HA 0.578 4.899 4.320 0.001 0.000 0.247 54 K C -1.126 175.623 176.600 0.247 0.000 0.973 54 K CA -0.764 55.611 56.287 0.147 0.000 0.828 54 K CB 2.665 35.236 32.500 0.118 0.000 1.272 54 K HN 0.482 nan 8.250 nan 0.000 0.439 55 E N 0.364 120.715 120.200 0.252 0.000 2.290 55 E HA 0.543 4.894 4.350 0.001 0.000 0.274 55 E C -1.819 174.923 176.600 0.237 0.000 0.889 55 E CA -0.623 55.937 56.400 0.267 0.000 0.760 55 E CB 1.917 31.817 29.700 0.333 0.000 1.206 55 E HN 0.671 nan 8.360 nan 0.000 0.419 56 A N 3.964 126.897 122.820 0.188 0.000 2.330 56 A HA 0.705 5.025 4.320 0.001 0.000 0.327 56 A C -1.531 176.161 177.584 0.181 0.000 1.155 56 A CA -0.554 51.601 52.037 0.197 0.000 0.803 56 A CB 0.624 19.722 19.000 0.164 0.000 1.208 56 A HN 0.420 nan 8.150 nan 0.000 0.477 57 L N 1.312 122.668 121.223 0.221 0.000 2.341 57 L HA 0.622 4.962 4.340 0.001 0.000 0.267 57 L C -0.707 176.282 176.870 0.197 0.000 1.009 57 L CA -0.497 54.438 54.840 0.158 0.000 0.819 57 L CB 1.619 43.756 42.059 0.130 0.000 1.323 57 L HN 0.684 nan 8.230 nan 0.000 0.425 58 Y N 0.849 121.079 120.300 -0.116 0.000 2.386 58 Y HA 0.632 5.182 4.550 0.001 0.000 0.334 58 Y C -1.296 174.378 175.900 -0.377 0.000 1.002 58 Y CA -0.588 57.317 58.100 -0.325 0.000 1.068 58 Y CB 1.314 39.607 38.460 -0.278 0.000 1.203 58 Y HN 0.681 nan 8.280 nan 0.000 0.443 59 H N 5.070 123.424 119.070 -1.194 0.000 2.589 59 H HA 0.476 5.032 4.556 0.001 0.000 0.351 59 H C -1.969 172.588 175.328 -1.284 0.000 1.074 59 H CA -0.672 54.715 56.048 -1.101 0.000 1.203 59 H CB 1.726 30.653 29.762 -1.391 0.000 1.558 59 H HN 0.612 nan 8.280 nan 0.000 0.522 60 Y N 2.209 121.837 120.300 -1.120 0.000 2.361 60 Y HA 0.234 4.785 4.550 0.001 0.000 0.328 60 Y C -1.533 173.794 175.900 -0.955 0.000 1.044 60 Y CA -1.072 56.473 58.100 -0.924 0.000 1.085 60 Y CB 1.489 39.498 38.460 -0.751 0.000 1.194 60 Y HN 0.619 nan 8.280 nan 0.000 0.438 61 D N 8.682 128.295 120.400 -1.312 0.000 2.396 61 D HA 0.290 4.931 4.640 0.001 0.000 0.225 61 D C -1.975 173.620 176.300 -1.176 0.000 1.121 61 D CA -2.358 50.985 54.000 -1.094 0.000 0.853 61 D CB 2.124 42.564 40.800 -0.599 0.000 1.043 61 D HN 0.372 nan 8.370 nan 0.000 0.500 62 P HA -0.101 nan 4.420 nan 0.000 0.228 62 P C 0.901 178.013 177.300 -0.313 0.000 1.151 62 P CA 0.607 63.341 63.100 -0.610 0.000 0.770 62 P CB 0.721 32.277 31.700 -0.239 0.000 0.786 63 K N -0.288 119.947 120.400 -0.275 0.000 2.108 63 K HA 0.033 4.354 4.320 0.001 0.000 0.204 63 K C 2.156 178.675 176.600 -0.134 0.000 1.036 63 K CA 1.944 58.142 56.287 -0.149 0.000 0.965 63 K CB -1.261 31.179 32.500 -0.100 0.000 0.804 63 K HN 0.226 nan 8.250 nan 0.000 0.454 64 T N -1.462 112.997 114.554 -0.158 0.000 3.067 64 T HA -0.022 4.329 4.350 0.001 0.000 0.261 64 T C 0.633 175.265 174.700 -0.112 0.000 1.110 64 T CA 0.595 62.631 62.100 -0.107 0.000 1.113 64 T CB 0.171 68.991 68.868 -0.080 0.000 0.917 64 T HN 0.074 nan 8.240 nan 0.000 0.499 65 Q N 0.359 120.029 119.800 -0.218 0.000 2.424 65 Q HA -0.143 4.198 4.340 0.001 0.000 0.234 65 Q C -0.342 175.623 176.000 -0.059 0.000 0.748 65 Q CA 1.001 56.721 55.803 -0.139 0.000 1.286 65 Q CB -2.379 26.371 28.738 0.021 0.000 1.494 65 Q HN 0.823 nan 8.270 nan 0.000 0.683 66 D N -0.135 120.195 120.400 -0.116 0.000 2.417 66 D HA 0.287 4.928 4.640 0.001 0.000 0.250 66 D C -0.618 175.688 176.300 0.010 0.000 1.166 66 D CA 0.784 54.785 54.000 0.003 0.000 0.881 66 D CB 0.620 41.441 40.800 0.035 0.000 1.164 66 D HN 0.094 nan 8.370 nan 0.000 0.467 67 T N 4.036 118.673 114.554 0.139 0.000 2.893 67 T HA 0.643 4.994 4.350 0.001 0.000 0.293 67 T C -0.871 173.961 174.700 0.220 0.000 1.027 67 T CA -0.688 61.456 62.100 0.074 0.000 0.988 67 T CB 0.704 69.676 68.868 0.173 0.000 1.043 67 T HN 0.363 nan 8.240 nan 0.000 0.461 68 F N -0.016 119.889 119.950 -0.076 0.000 2.665 68 F HA 0.769 5.296 4.527 0.001 0.000 0.308 68 F C -2.197 173.594 175.800 -0.016 0.000 1.112 68 F CA -1.596 56.426 58.000 0.037 0.000 0.972 68 F CB 0.880 39.891 39.000 0.018 0.000 1.295 68 F HN 0.442 nan 8.300 nan 0.000 0.440 69 Y N 0.359 120.864 120.300 0.341 0.000 2.549 69 Y HA 0.690 5.241 4.550 0.001 0.000 0.339 69 Y C -0.878 175.203 175.900 0.303 0.000 1.053 69 Y CA -0.778 57.493 58.100 0.286 0.000 1.105 69 Y CB 2.188 40.791 38.460 0.238 0.000 1.258 69 Y HN 0.669 nan 8.280 nan 0.000 0.478 70 D N -0.020 120.641 120.400 0.435 0.000 2.661 70 D HA 0.679 5.320 4.640 0.001 0.000 0.228 70 D C -1.611 174.891 176.300 0.337 0.000 1.183 70 D CA -0.472 53.751 54.000 0.371 0.000 0.844 70 D CB 2.617 43.614 40.800 0.329 0.000 1.555 70 D HN 0.171 nan 8.370 nan 0.000 0.453 71 V N 1.150 121.257 119.914 0.321 0.000 2.709 71 V HA 0.767 4.888 4.120 0.001 0.000 0.308 71 V C -0.709 175.561 176.094 0.295 0.000 1.062 71 V CA -0.456 62.007 62.300 0.271 0.000 0.901 71 V CB 1.994 33.936 31.823 0.198 0.000 1.003 71 V HN 0.651 nan 8.190 nan 0.000 0.425 72 S N 2.364 118.233 115.700 0.281 0.000 2.564 72 S HA 0.530 5.000 4.470 0.001 0.000 0.274 72 S C -0.979 173.729 174.600 0.181 0.000 1.124 72 S CA -0.743 57.610 58.200 0.255 0.000 0.869 72 S CB 2.294 65.685 63.200 0.319 0.000 1.105 72 S HN 0.819 nan 8.310 nan 0.000 0.472 73 E N 2.020 122.296 120.200 0.126 0.000 2.175 73 E HA 0.479 4.830 4.350 0.001 0.000 0.278 73 E C -1.180 175.466 176.600 0.077 0.000 0.969 73 E CA -0.542 55.910 56.400 0.086 0.000 0.796 73 E CB 0.633 30.366 29.700 0.054 0.000 1.104 73 E HN 0.487 nan 8.360 nan 0.000 0.395 74 L N 3.545 124.810 121.223 0.070 0.000 2.334 74 L HA 0.348 4.689 4.340 0.001 0.000 0.277 74 L C 0.305 177.208 176.870 0.054 0.000 1.075 74 L CA -0.721 54.166 54.840 0.077 0.000 0.804 74 L CB 1.194 43.298 42.059 0.074 0.000 1.174 74 L HN 0.450 nan 8.230 nan 0.000 0.438 75 Q N 1.846 121.689 119.800 0.071 0.000 2.309 75 Q HA 0.470 4.811 4.340 0.001 0.000 0.264 75 Q C -0.997 175.059 176.000 0.095 0.000 1.008 75 Q CA -0.800 55.030 55.803 0.044 0.000 0.853 75 Q CB 3.180 31.910 28.738 -0.013 0.000 1.314 75 Q HN 0.370 nan 8.270 nan 0.000 0.448 76 V N 2.853 122.806 119.914 0.066 0.000 2.432 76 V HA 0.072 4.192 4.120 0.001 0.000 0.275 76 V C 0.750 176.777 176.094 -0.112 0.000 1.043 76 V CA -0.156 62.145 62.300 0.001 0.000 0.925 76 V CB 1.279 33.128 31.823 0.043 0.000 0.985 76 V HN 0.754 nan 8.190 nan 0.000 0.466 77 E N 2.331 122.394 120.200 -0.228 0.000 2.290 77 E HA 0.165 4.516 4.350 0.001 0.000 0.197 77 E C 0.618 177.110 176.600 -0.181 0.000 0.948 77 E CA 0.750 57.041 56.400 -0.181 0.000 0.895 77 E CB 0.813 30.401 29.700 -0.187 0.000 0.865 77 E HN 0.844 nan 8.360 nan 0.000 0.486 78 S N -0.968 114.574 115.700 -0.263 0.000 2.656 78 S HA 0.236 4.707 4.470 0.001 0.000 0.265 78 S C -0.783 173.663 174.600 -0.257 0.000 1.110 78 S CA -0.929 57.154 58.200 -0.194 0.000 0.821 78 S CB 0.646 63.756 63.200 -0.151 0.000 1.099 78 S HN 0.074 nan 8.310 nan 0.000 0.471 79 L N 1.833 122.989 121.223 -0.111 0.000 2.615 79 L HA 0.390 4.731 4.340 0.001 0.000 0.271 79 L C 1.497 178.300 176.870 -0.112 0.000 1.183 79 L CA 2.021 56.860 54.840 -0.003 0.000 0.933 79 L CB -0.343 41.779 42.059 0.106 0.000 1.199 79 L HN 1.553 nan 8.230 nan 0.000 0.487 80 G N 3.532 112.207 108.800 -0.208 0.000 2.175 80 G HA2 -0.289 3.672 3.960 0.001 0.000 0.244 80 G HA3 -0.289 3.672 3.960 0.001 0.000 0.244 80 G C 0.223 174.715 174.900 -0.680 0.000 0.982 80 G CA 0.284 45.049 45.100 -0.559 0.000 0.641 80 G HN 0.584 nan 8.290 nan 0.000 0.527 81 K N 0.118 119.939 120.400 -0.966 0.000 2.502 81 K HA 0.676 4.997 4.320 0.001 0.000 0.254 81 K C -1.036 174.873 176.600 -1.152 0.000 0.947 81 K CA -0.828 54.979 56.287 -0.800 0.000 0.834 81 K CB 0.951 33.197 32.500 -0.424 0.000 1.112 81 K HN 0.159 nan 8.250 nan 0.000 0.427 82 Y N 0.217 120.210 120.300 -0.511 0.000 2.570 82 Y HA 0.426 4.977 4.550 0.002 0.000 0.345 82 Y C -0.006 175.750 175.900 -0.239 0.000 1.014 82 Y CA -0.950 56.906 58.100 -0.408 0.000 1.063 82 Y CB 2.536 40.661 38.460 -0.557 0.000 1.272 82 Y HN 0.313 nan 8.280 nan 0.000 0.477 83 T N 1.782 116.352 114.554 0.027 0.000 2.812 83 T HA 0.761 5.111 4.350 0.001 0.000 0.282 83 T C -0.953 173.756 174.700 0.015 0.000 0.990 83 T CA -0.713 61.408 62.100 0.035 0.000 0.960 83 T CB 0.991 69.834 68.868 -0.041 0.000 0.948 83 T HN 0.730 nan 8.240 nan 0.000 0.438 84 A N 3.615 126.394 122.820 -0.068 0.000 2.319 84 A HA 0.681 5.001 4.320 0.001 0.000 0.310 84 A C -0.377 177.215 177.584 0.012 0.000 1.152 84 A CA -0.888 51.060 52.037 -0.148 0.000 0.783 84 A CB 0.442 19.110 19.000 -0.554 0.000 1.184 84 A HN 0.811 nan 8.150 nan 0.000 0.474 85 N N 1.834 120.568 118.700 0.057 0.000 2.439 85 N HA 0.538 5.279 4.740 0.001 0.000 0.249 85 N C -0.574 174.990 175.510 0.089 0.000 1.003 85 N CA -0.136 52.932 53.050 0.032 0.000 0.942 85 N CB 0.549 39.018 38.487 -0.030 0.000 1.115 85 N HN 0.610 nan 8.380 nan 0.000 0.505 86 F N 0.690 120.753 119.950 0.188 0.000 2.378 86 F HA 0.598 5.125 4.527 0.000 0.000 0.325 86 F C 0.169 176.070 175.800 0.168 0.000 1.097 86 F CA -1.170 56.964 58.000 0.222 0.000 1.079 86 F CB 0.843 40.049 39.000 0.343 0.000 1.240 86 F HN 0.183 nan 8.300 nan 0.000 0.519 87 K N 1.769 122.392 120.400 0.373 0.000 2.427 87 K HA 0.425 4.745 4.320 0.001 0.000 0.252 87 K C -1.486 175.310 176.600 0.325 0.000 0.931 87 K CA -1.023 55.416 56.287 0.254 0.000 0.793 87 K CB 2.340 34.931 32.500 0.151 0.000 1.211 87 K HN 0.810 nan 8.250 nan 0.000 0.426 88 K N 2.950 123.522 120.400 0.286 0.000 2.276 88 K HA 0.240 4.560 4.320 0.001 0.000 0.283 88 K C -0.414 176.313 176.600 0.212 0.000 1.044 88 K CA -0.610 55.836 56.287 0.267 0.000 0.944 88 K CB 1.012 33.633 32.500 0.202 0.000 1.012 88 K HN 0.626 nan 8.250 nan 0.000 0.472 89 V N 0.117 120.174 119.914 0.239 0.000 3.160 89 V HA 0.476 4.597 4.120 0.001 0.000 0.310 89 V C -0.773 175.432 176.094 0.185 0.000 1.181 89 V CA -1.083 61.322 62.300 0.175 0.000 1.047 89 V CB 1.645 33.553 31.823 0.141 0.000 1.068 89 V HN 0.916 nan 8.190 nan 0.000 0.441 90 D N 0.632 121.088 120.400 0.093 0.000 2.478 90 D HA 0.223 4.863 4.640 0.001 0.000 0.269 90 D C 0.997 177.198 176.300 -0.166 0.000 1.232 90 D CA -0.172 53.860 54.000 0.053 0.000 1.059 90 D CB 0.640 41.462 40.800 0.037 0.000 1.104 90 D HN 0.837 nan 8.370 nan 0.000 0.566 91 K N -0.614 119.578 120.400 -0.347 0.000 2.360 91 K HA -0.123 4.198 4.320 0.001 0.000 0.201 91 K C 0.503 176.893 176.600 -0.350 0.000 1.046 91 K CA 1.210 57.072 56.287 -0.709 0.000 0.945 91 K CB -0.524 31.660 32.500 -0.527 0.000 0.750 91 K HN 0.337 nan 8.250 nan 0.000 0.464 92 N N -0.149 118.445 118.700 -0.176 0.000 2.280 92 N HA 0.107 4.848 4.740 0.001 0.000 0.192 92 N C 0.549 176.023 175.510 -0.060 0.000 1.109 92 N CA 0.338 53.329 53.050 -0.098 0.000 0.855 92 N CB 1.101 39.554 38.487 -0.055 0.000 0.974 92 N HN 0.461 nan 8.380 nan 0.000 0.482 93 G N 0.360 109.127 108.800 -0.054 0.000 2.176 93 G HA2 -0.246 3.715 3.960 0.001 0.000 0.232 93 G HA3 -0.246 3.715 3.960 0.001 0.000 0.232 93 G C -0.425 174.489 174.900 0.023 0.000 0.986 93 G CA -0.592 44.507 45.100 -0.002 0.000 0.643 93 G HN 0.239 nan 8.290 nan 0.000 0.522 94 N N 0.883 119.593 118.700 0.016 0.000 2.483 94 N HA 0.311 5.052 4.740 0.001 0.000 0.264 94 N C 0.621 176.162 175.510 0.052 0.000 1.197 94 N CA 0.148 53.215 53.050 0.030 0.000 0.927 94 N CB 1.685 40.186 38.487 0.023 0.000 1.065 94 N HN 0.151 nan 8.380 nan 0.000 0.461 95 V N 3.298 123.244 119.914 0.054 0.000 2.521 95 V HA -0.008 4.112 4.120 0.001 0.000 0.286 95 V C 1.453 177.587 176.094 0.066 0.000 1.034 95 V CA 0.451 62.792 62.300 0.068 0.000 1.045 95 V CB 0.724 32.582 31.823 0.059 0.000 0.974 95 V HN 0.661 nan 8.190 nan 0.000 0.480 96 K N 3.059 123.509 120.400 0.083 0.000 2.329 96 K HA 0.315 4.636 4.320 0.001 0.000 0.198 96 K C -0.424 176.215 176.600 0.066 0.000 1.085 96 K CA 0.374 56.706 56.287 0.074 0.000 0.961 96 K CB 1.018 33.573 32.500 0.091 0.000 0.971 96 K HN 0.496 nan 8.250 nan 0.000 0.502 97 V N 1.658 121.621 119.914 0.081 0.000 2.524 97 V HA 0.403 4.523 4.120 0.001 0.000 0.297 97 V C -0.558 175.577 176.094 0.069 0.000 1.035 97 V CA -1.242 61.099 62.300 0.069 0.000 0.867 97 V CB 1.282 33.154 31.823 0.081 0.000 1.004 97 V HN 0.219 nan 8.190 nan 0.000 0.426 98 A N 4.223 127.067 122.820 0.040 0.000 2.386 98 A HA 0.615 4.935 4.320 0.001 0.000 0.246 98 A C 0.298 177.881 177.584 -0.002 0.000 1.089 98 A CA -0.215 51.839 52.037 0.027 0.000 0.790 98 A CB 0.418 19.427 19.000 0.016 0.000 1.042 98 A HN 0.796 nan 8.150 nan 0.000 0.497 99 V N 1.352 121.258 119.914 -0.013 0.000 2.599 99 V HA 0.275 4.395 4.120 0.001 0.000 0.300 99 V C 0.520 176.569 176.094 -0.075 0.000 1.034 99 V CA 0.742 63.003 62.300 -0.065 0.000 1.115 99 V CB 0.392 32.191 31.823 -0.039 0.000 0.934 99 V HN 0.919 nan 8.190 nan 0.000 0.485 100 T N 3.765 118.244 114.554 -0.125 0.000 2.886 100 T HA 0.642 4.993 4.350 0.001 0.000 0.292 100 T C -0.043 174.609 174.700 -0.080 0.000 1.012 100 T CA -0.310 61.739 62.100 -0.085 0.000 0.982 100 T CB 1.701 70.525 68.868 -0.072 0.000 1.018 100 T HN 0.942 nan 8.240 nan 0.000 0.451 101 A N 1.410 124.202 122.820 -0.045 0.000 2.524 101 A HA 0.563 4.883 4.320 0.001 0.000 0.250 101 A C 1.532 179.125 177.584 0.015 0.000 1.078 101 A CA 0.622 52.641 52.037 -0.029 0.000 0.761 101 A CB -0.938 18.043 19.000 -0.032 0.000 1.012 101 A HN 1.859 nan 8.150 nan 0.000 0.500 102 G N 2.106 110.961 108.800 0.090 0.000 2.218 102 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 102 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 102 G C 0.020 175.042 174.900 0.203 0.000 0.994 102 G CA 0.154 45.362 45.100 0.179 0.000 0.637 102 G HN 0.789 nan 8.290 nan 0.000 0.505 103 N N 0.889 119.642 118.700 0.089 0.000 2.609 103 N HA 0.643 5.383 4.740 0.001 0.000 0.234 103 N C -0.649 174.786 175.510 -0.125 0.000 1.001 103 N CA -0.225 52.775 53.050 -0.083 0.000 0.926 103 N CB 0.509 38.775 38.487 -0.369 0.000 1.130 103 N HN 0.727 nan 8.380 nan 0.000 0.510 104 Y N -0.048 120.363 120.300 0.186 0.000 2.656 104 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 104 Y C -1.730 174.531 175.900 0.602 0.000 1.179 104 Y CA -1.657 56.636 58.100 0.321 0.000 1.050 104 Y CB 0.653 39.151 38.460 0.064 0.000 1.308 104 Y HN 0.262 nan 8.280 nan 0.000 0.456 105 Y N -0.662 119.951 120.300 0.521 0.000 2.545 105 Y HA 0.867 5.417 4.550 0.001 0.000 0.348 105 Y C -0.602 175.575 175.900 0.462 0.000 1.002 105 Y CA -0.849 57.459 58.100 0.346 0.000 1.039 105 Y CB 1.733 40.334 38.460 0.234 0.000 1.271 105 Y HN 0.899 nan 8.280 nan 0.000 0.467 106 T N 0.490 115.363 114.554 0.531 0.000 2.945 106 T HA 0.802 5.152 4.350 0.001 0.000 0.286 106 T C -1.078 173.945 174.700 0.539 0.000 1.025 106 T CA -0.606 61.739 62.100 0.409 0.000 1.039 106 T CB 1.608 70.673 68.868 0.329 0.000 1.068 106 T HN 1.062 nan 8.240 nan 0.000 0.497 107 F N -1.260 118.870 119.950 0.300 0.000 2.628 107 F HA 0.722 5.249 4.527 0.001 0.000 0.309 107 F C -1.347 174.567 175.800 0.190 0.000 1.108 107 F CA -0.877 57.284 58.000 0.268 0.000 0.971 107 F CB 1.375 40.579 39.000 0.339 0.000 1.279 107 F HN 0.656 nan 8.300 nan 0.000 0.441 108 T N 3.287 118.011 114.554 0.283 0.000 2.848 108 T HA 0.534 4.885 4.350 0.001 0.000 0.285 108 T C -1.027 173.709 174.700 0.059 0.000 0.995 108 T CA -0.687 61.436 62.100 0.039 0.000 0.970 108 T CB 1.792 70.676 68.868 0.026 0.000 0.976 108 T HN 0.593 nan 8.240 nan 0.000 0.441 109 V N 5.252 125.057 119.914 -0.182 0.000 2.339 109 V HA 0.169 4.290 4.120 0.001 0.000 0.261 109 V C 1.140 177.113 176.094 -0.203 0.000 1.058 109 V CA -0.132 61.988 62.300 -0.299 0.000 0.897 109 V CB 0.262 31.583 31.823 -0.838 0.000 1.052 109 V HN 0.958 nan 8.190 nan 0.000 0.480 110 M N 3.809 123.403 119.600 -0.010 0.000 2.349 110 M HA 0.132 4.612 4.480 0.001 0.000 0.266 110 M C 0.220 176.612 176.300 0.152 0.000 1.076 110 M CA 1.493 56.838 55.300 0.076 0.000 1.126 110 M CB 0.219 32.915 32.600 0.160 0.000 1.392 110 M HN 0.648 nan 8.290 nan 0.000 0.440 111 Y N -0.613 119.692 120.300 0.007 0.000 2.521 111 Y HA 0.591 5.141 4.550 0.000 0.000 0.328 111 Y C -2.003 173.937 175.900 0.066 0.000 1.151 111 Y CA -1.354 56.774 58.100 0.046 0.000 1.054 111 Y CB 1.229 39.709 38.460 0.033 0.000 1.338 111 Y HN -0.092 nan 8.280 nan 0.000 0.453 112 A N 4.245 126.534 122.820 -0.885 0.000 2.577 112 A HA 0.650 4.970 4.320 0.001 0.000 0.297 112 A C -1.917 175.370 177.584 -0.495 0.000 1.060 112 A CA -0.185 51.580 52.037 -0.454 0.000 0.697 112 A CB 1.298 20.343 19.000 0.076 0.000 1.281 112 A HN 0.859 nan 8.150 nan 0.000 0.402 113 D N -0.416 119.902 120.400 -0.138 0.000 2.837 113 D HA 0.391 5.032 4.640 0.001 0.000 0.294 113 D C -0.186 176.219 176.300 0.176 0.000 1.158 113 D CA -0.318 53.689 54.000 0.011 0.000 1.073 113 D CB 0.176 41.023 40.800 0.079 0.000 1.419 113 D HN 0.177 nan 8.370 nan 0.000 0.584 114 D N -1.105 119.371 120.400 0.127 0.000 2.350 114 D HA -0.054 4.586 4.640 0.001 0.000 0.216 114 D C 0.906 177.260 176.300 0.090 0.000 0.968 114 D CA 1.522 55.579 54.000 0.095 0.000 0.894 114 D CB 0.140 40.964 40.800 0.041 0.000 0.909 114 D HN 0.407 nan 8.370 nan 0.000 0.520 115 S N -1.409 114.402 115.700 0.185 0.000 2.679 115 S HA 0.118 4.588 4.470 0.001 0.000 0.258 115 S C 0.578 175.414 174.600 0.394 0.000 1.068 115 S CA -0.394 57.912 58.200 0.177 0.000 1.115 115 S CB 0.706 63.973 63.200 0.111 0.000 1.078 115 S HN 0.109 nan 8.310 nan 0.000 0.603 116 S N 0.398 116.382 115.700 0.474 0.000 2.618 116 S HA 0.950 5.421 4.470 0.001 0.000 0.277 116 S C -0.774 173.984 174.600 0.263 0.000 1.138 116 S CA -0.405 58.052 58.200 0.430 0.000 0.844 116 S CB 1.606 64.984 63.200 0.298 0.000 1.127 116 S HN 1.371 nan 8.310 nan 0.000 0.474 117 A N 0.217 123.088 122.820 0.084 0.000 2.612 117 A HA 0.788 5.109 4.320 0.001 0.000 0.293 117 A C -2.049 175.576 177.584 0.069 0.000 1.075 117 A CA -0.693 51.330 52.037 -0.024 0.000 0.680 117 A CB 1.455 20.185 19.000 -0.450 0.000 1.279 117 A HN 1.647 nan 8.150 nan 0.000 0.411 118 L N 1.909 123.211 121.223 0.131 0.000 2.406 118 L HA 0.881 5.221 4.340 0.001 0.000 0.272 118 L C -0.858 176.104 176.870 0.153 0.000 0.980 118 L CA -0.367 54.576 54.840 0.171 0.000 0.831 118 L CB 1.298 43.476 42.059 0.199 0.000 1.253 118 L HN 0.868 nan 8.230 nan 0.000 0.406 119 I N 0.825 121.502 120.570 0.178 0.000 2.934 119 I HA 0.602 4.772 4.170 0.001 0.000 0.306 119 I C -1.330 174.937 176.117 0.251 0.000 1.110 119 I CA -0.669 60.736 61.300 0.175 0.000 1.019 119 I CB 2.180 40.233 38.000 0.089 0.000 1.227 119 I HN 0.751 nan 8.210 nan 0.000 0.434 120 H N 2.127 121.263 119.070 0.110 0.000 2.524 120 H HA 0.600 5.156 4.556 0.001 0.000 0.353 120 H C -1.776 173.554 175.328 0.002 0.000 1.136 120 H CA -0.259 55.739 56.048 -0.084 0.000 1.193 120 H CB 2.278 31.955 29.762 -0.141 0.000 1.558 120 H HN 0.858 nan 8.280 nan 0.000 0.515 121 T N 3.637 117.740 114.554 -0.751 0.000 2.933 121 T HA 0.348 4.698 4.350 0.001 0.000 0.305 121 T C -1.546 172.863 174.700 -0.485 0.000 1.092 121 T CA -0.493 61.408 62.100 -0.332 0.000 1.008 121 T CB 0.411 69.209 68.868 -0.117 0.000 1.102 121 T HN 0.698 nan 8.240 nan 0.000 0.469 122 c N 6.799 125.328 118.600 -0.119 0.000 2.346 122 c HA 0.815 5.386 4.570 0.001 0.000 0.326 122 c C -0.639 173.428 174.090 -0.039 0.000 1.224 122 c CA -0.849 55.416 56.329 -0.106 0.000 1.408 122 c CB -0.773 41.770 42.510 0.056 0.000 2.089 122 c HN 0.924 nan 8.230 nan 0.000 0.456 123 L N 7.137 128.261 121.223 -0.165 0.000 2.307 123 L HA 0.615 4.956 4.340 0.001 0.000 0.282 123 L C -0.455 176.238 176.870 -0.295 0.000 1.051 123 L CA 0.444 55.219 54.840 -0.108 0.000 0.804 123 L CB 0.672 42.652 42.059 -0.132 0.000 1.197 123 L HN 0.684 nan 8.230 nan 0.000 0.431 124 H N 5.323 124.293 119.070 -0.167 0.000 2.646 124 H HA 0.384 4.941 4.556 0.000 0.000 0.328 124 H C -1.025 174.279 175.328 -0.039 0.000 0.998 124 H CA -0.674 55.240 56.048 -0.224 0.000 1.225 124 H CB 1.662 31.054 29.762 -0.617 0.000 1.457 124 H HN 0.507 nan 8.280 nan 0.000 0.505 125 K N 2.659 123.116 120.400 0.095 0.000 2.637 125 K HA 0.342 4.662 4.320 0.001 0.000 0.248 125 K C 0.571 177.214 176.600 0.072 0.000 0.971 125 K CA 0.040 56.410 56.287 0.138 0.000 0.858 125 K CB 1.422 34.009 32.500 0.144 0.000 1.170 125 K HN 0.876 nan 8.250 nan 0.000 0.443 126 G N 3.824 112.666 108.800 0.070 0.000 2.651 126 G HA2 -0.398 3.563 3.960 0.001 0.000 0.315 126 G HA3 -0.398 3.563 3.960 0.001 0.000 0.315 126 G C 0.501 175.422 174.900 0.034 0.000 1.258 126 G CA 0.646 45.772 45.100 0.042 0.000 1.002 126 G HN 0.684 nan 8.290 nan 0.000 0.551 127 N N 0.960 119.670 118.700 0.018 0.000 2.392 127 N HA 0.079 4.819 4.740 0.001 0.000 0.177 127 N C 0.832 176.343 175.510 0.001 0.000 1.066 127 N CA 0.410 53.467 53.050 0.012 0.000 0.895 127 N CB 0.041 38.531 38.487 0.006 0.000 0.988 127 N HN 0.322 nan 8.380 nan 0.000 0.457 128 K N 1.778 122.173 120.400 -0.008 0.000 2.451 128 K HA -0.041 4.280 4.320 0.001 0.000 0.280 128 K C -0.540 176.040 176.600 -0.034 0.000 1.020 128 K CA 0.214 56.485 56.287 -0.026 0.000 1.008 128 K CB 0.273 32.748 32.500 -0.040 0.000 0.917 128 K HN 0.056 nan 8.250 nan 0.000 0.478 129 D N 4.148 124.524 120.400 -0.040 0.000 2.456 129 D HA 0.149 4.790 4.640 0.001 0.000 0.219 129 D C -0.408 175.846 176.300 -0.076 0.000 1.126 129 D CA -0.443 53.528 54.000 -0.050 0.000 0.890 129 D CB 0.284 41.065 40.800 -0.032 0.000 1.025 129 D HN 0.076 nan 8.370 nan 0.000 0.511 130 L N 2.237 123.391 121.223 -0.115 0.000 2.400 130 L HA 0.778 5.119 4.340 0.001 0.000 0.264 130 L C 1.271 178.056 176.870 -0.142 0.000 1.061 130 L CA -0.626 54.132 54.840 -0.136 0.000 0.799 130 L CB 1.040 42.996 42.059 -0.171 0.000 1.240 130 L HN 0.446 nan 8.230 nan 0.000 0.461 131 G N -0.565 108.157 108.800 -0.131 0.000 3.042 131 G HA2 0.485 4.446 3.960 0.001 0.000 0.278 131 G HA3 0.485 4.446 3.960 0.001 0.000 0.278 131 G C -1.306 173.510 174.900 -0.140 0.000 1.371 131 G CA -0.606 44.429 45.100 -0.109 0.000 1.009 131 G HN 0.553 nan 8.290 nan 0.000 0.523 132 D N -0.761 119.577 120.400 -0.104 0.000 2.443 132 D HA 0.356 4.996 4.640 0.001 0.000 0.239 132 D C -0.251 175.894 176.300 -0.259 0.000 1.136 132 D CA 0.471 54.357 54.000 -0.190 0.000 0.879 132 D CB 1.506 42.288 40.800 -0.029 0.000 1.195 132 D HN 0.260 nan 8.370 nan 0.000 0.443 133 L N 2.760 123.711 121.223 -0.453 0.000 2.439 133 L HA 0.397 4.737 4.340 0.001 0.000 0.270 133 L C -1.951 174.700 176.870 -0.365 0.000 0.972 133 L CA -0.636 54.024 54.840 -0.299 0.000 0.836 133 L CB 0.934 42.849 42.059 -0.239 0.000 1.255 133 L HN 0.329 nan 8.230 nan 0.000 0.404 134 Y N 3.608 123.876 120.300 -0.054 0.000 2.361 134 Y HA 0.826 5.376 4.550 0.000 0.000 0.332 134 Y C 0.351 176.339 175.900 0.147 0.000 1.101 134 Y CA -0.197 57.946 58.100 0.073 0.000 1.137 134 Y CB 2.133 40.678 38.460 0.141 0.000 1.207 134 Y HN 0.759 nan 8.280 nan 0.000 0.463 135 A N 2.124 125.167 122.820 0.370 0.000 2.422 135 A HA 0.728 5.049 4.320 0.001 0.000 0.302 135 A C -1.693 176.091 177.584 0.333 0.000 1.041 135 A CA -0.700 51.542 52.037 0.341 0.000 0.708 135 A CB 1.041 20.132 19.000 0.153 0.000 1.257 135 A HN 0.492 nan 8.150 nan 0.000 0.414 136 V N 3.458 123.591 119.914 0.364 0.000 2.407 136 V HA 0.460 4.581 4.120 0.001 0.000 0.278 136 V C -0.138 176.075 176.094 0.199 0.000 1.037 136 V CA -0.092 62.358 62.300 0.249 0.000 0.900 136 V CB 0.968 32.942 31.823 0.252 0.000 0.983 136 V HN 0.738 nan 8.190 nan 0.000 0.459 137 L N 4.687 125.985 121.223 0.126 0.000 2.319 137 L HA 0.718 5.058 4.340 0.001 0.000 0.267 137 L C -0.148 176.903 176.870 0.302 0.000 1.011 137 L CA -0.599 54.335 54.840 0.157 0.000 0.818 137 L CB 1.862 43.877 42.059 -0.072 0.000 1.316 137 L HN 0.571 nan 8.230 nan 0.000 0.432 138 N N 0.101 119.073 118.700 0.454 0.000 2.396 138 N HA 0.287 5.028 4.740 0.001 0.000 0.275 138 N C -0.079 175.687 175.510 0.426 0.000 1.218 138 N CA -0.598 52.723 53.050 0.452 0.000 0.812 138 N CB 2.536 41.185 38.487 0.269 0.000 1.592 138 N HN 0.507 nan 8.380 nan 0.000 0.480 139 R N 0.468 121.086 120.500 0.196 0.000 2.235 139 R HA 0.064 4.405 4.340 0.001 0.000 0.213 139 R C 0.182 176.579 176.300 0.162 0.000 1.059 139 R CA 0.494 56.568 56.100 -0.044 0.000 0.997 139 R CB -0.722 29.439 30.300 -0.232 0.000 0.884 139 R HN 0.480 nan 8.270 nan 0.000 0.462 140 N N 1.182 119.974 118.700 0.154 0.000 2.417 140 N HA 0.014 4.755 4.740 0.001 0.000 0.274 140 N C 0.661 176.135 175.510 -0.060 0.000 0.987 140 N CA -0.067 53.005 53.050 0.035 0.000 0.912 140 N CB 1.754 40.247 38.487 0.010 0.000 1.177 140 N HN -0.014 nan 8.380 nan 0.000 0.490 141 K N 2.102 122.213 120.400 -0.480 0.000 2.280 141 K HA -0.036 4.285 4.320 0.001 0.000 0.202 141 K C -0.082 176.423 176.600 -0.159 0.000 1.047 141 K CA 1.503 57.438 56.287 -0.587 0.000 0.942 141 K CB 0.287 32.160 32.500 -1.044 0.000 0.739 141 K HN 0.326 nan 8.250 nan 0.000 0.457 142 D N 0.592 120.933 120.400 -0.098 0.000 2.402 142 D HA 0.170 4.811 4.640 0.001 0.000 0.216 142 D C -0.491 175.818 176.300 0.016 0.000 1.128 142 D CA 0.018 54.007 54.000 -0.019 0.000 0.833 142 D CB 0.835 41.621 40.800 -0.023 0.000 0.971 142 D HN 0.375 nan 8.370 nan 0.000 0.503 143 A N 0.934 123.772 122.820 0.030 0.000 2.409 143 A HA 0.586 4.906 4.320 0.001 0.000 0.262 143 A C 0.576 178.203 177.584 0.072 0.000 1.113 143 A CA -0.366 51.702 52.037 0.050 0.000 0.790 143 A CB 0.524 19.562 19.000 0.062 0.000 1.046 143 A HN 0.159 nan 8.150 nan 0.000 0.496 144 A N 2.162 125.018 122.820 0.061 0.000 2.371 144 A HA 0.586 4.906 4.320 0.001 0.000 0.257 144 A C 0.879 178.499 177.584 0.059 0.000 1.089 144 A CA 0.151 52.233 52.037 0.074 0.000 0.794 144 A CB -0.040 18.994 19.000 0.056 0.000 1.029 144 A HN 2.170 nan 8.150 nan 0.000 0.488 145 A N 1.857 124.716 122.820 0.066 0.000 2.524 145 A HA 0.488 4.808 4.320 0.001 0.000 0.250 145 A C 0.977 178.496 177.584 -0.108 0.000 1.078 145 A CA 0.415 52.427 52.037 -0.042 0.000 0.761 145 A CB -0.571 18.319 19.000 -0.184 0.000 1.012 145 A HN 1.614 nan 8.150 nan 0.000 0.500 146 G N 1.026 109.774 108.800 -0.087 0.000 2.580 146 G HA2 0.353 4.314 3.960 0.001 0.000 0.278 146 G HA3 0.353 4.314 3.960 0.001 0.000 0.278 146 G C 0.287 175.093 174.900 -0.156 0.000 1.212 146 G CA -0.174 44.876 45.100 -0.084 0.000 0.939 146 G HN 0.671 nan 8.290 nan 0.000 0.513 147 D N -0.298 120.029 120.400 -0.122 0.000 2.178 147 D HA -0.088 4.553 4.640 0.001 0.000 0.201 147 D C 2.256 178.445 176.300 -0.185 0.000 0.980 147 D CA 0.884 54.796 54.000 -0.148 0.000 0.842 147 D CB 0.178 40.921 40.800 -0.094 0.000 0.948 147 D HN 0.367 nan 8.370 nan 0.000 0.472 148 K N 0.558 120.865 120.400 -0.155 0.000 2.002 148 K HA -0.088 4.233 4.320 0.001 0.000 0.209 148 K C 2.174 178.501 176.600 -0.455 0.000 1.048 148 K CA 0.577 56.729 56.287 -0.225 0.000 0.930 148 K CB -0.570 31.894 32.500 -0.060 0.000 0.714 148 K HN 0.024 nan 8.250 nan 0.000 0.438 149 V N 1.950 121.652 119.914 -0.352 0.000 2.548 149 V HA -0.196 3.924 4.120 0.001 0.000 0.249 149 V C 2.014 177.842 176.094 -0.442 0.000 1.055 149 V CA 1.632 63.696 62.300 -0.393 0.000 1.065 149 V CB -0.206 31.525 31.823 -0.153 0.000 0.681 149 V HN 0.279 nan 8.190 nan 0.000 0.462 150 K N -0.370 119.740 120.400 -0.483 0.000 2.097 150 K HA -0.120 4.200 4.320 0.001 0.000 0.206 150 K C 2.342 178.717 176.600 -0.375 0.000 1.049 150 K CA 1.658 57.595 56.287 -0.583 0.000 0.933 150 K CB -0.246 31.913 32.500 -0.568 0.000 0.717 150 K HN 0.442 nan 8.250 nan 0.000 0.442 151 S N 0.706 116.218 115.700 -0.313 0.000 2.383 151 S HA -0.095 4.376 4.470 0.001 0.000 0.227 151 S C 2.035 176.495 174.600 -0.234 0.000 1.026 151 S CA 1.067 59.127 58.200 -0.234 0.000 0.981 151 S CB -0.076 63.002 63.200 -0.203 0.000 0.818 151 S HN 0.413 nan 8.310 nan 0.000 0.472 152 A N 1.059 123.679 122.820 -0.334 0.000 1.933 152 A HA -0.046 4.274 4.320 0.001 0.000 0.218 152 A C 2.292 179.783 177.584 -0.155 0.000 1.175 152 A CA 1.377 53.251 52.037 -0.271 0.000 0.628 152 A CB -0.836 17.905 19.000 -0.431 0.000 0.814 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 V N -0.283 119.516 119.914 -0.192 0.000 2.295 153 V HA -0.224 3.897 4.120 0.001 0.000 0.246 153 V C 2.879 178.920 176.094 -0.088 0.000 1.049 153 V CA 2.364 64.583 62.300 -0.134 0.000 1.024 153 V CB -0.741 30.948 31.823 -0.223 0.000 0.648 153 V HN 0.714 nan 8.190 nan 0.000 0.447 154 S N 0.249 115.886 115.700 -0.105 0.000 2.368 154 S HA -0.186 4.284 4.470 0.001 0.000 0.225 154 S C 2.099 176.668 174.600 -0.052 0.000 1.030 154 S CA 1.635 59.796 58.200 -0.066 0.000 0.999 154 S CB -0.395 62.760 63.200 -0.075 0.000 0.844 154 S HN 0.606 nan 8.310 nan 0.000 0.459 155 A N 0.746 123.528 122.820 -0.063 0.000 2.070 155 A HA 0.286 4.606 4.320 0.001 0.000 0.220 155 A C 2.119 179.690 177.584 -0.021 0.000 1.159 155 A CA 1.574 53.587 52.037 -0.040 0.000 0.656 155 A CB -0.921 18.053 19.000 -0.043 0.000 0.800 155 A HN 0.847 nan 8.150 nan 0.000 0.453 156 A N -0.781 122.024 122.820 -0.025 0.000 2.307 156 A HA 0.376 4.697 4.320 0.001 0.000 0.218 156 A C 1.244 178.814 177.584 -0.024 0.000 1.228 156 A CA 1.301 53.331 52.037 -0.013 0.000 0.857 156 A CB -1.057 17.936 19.000 -0.011 0.000 0.897 156 A HN 1.668 nan 8.150 nan 0.000 0.495 157 T N -2.897 111.644 114.554 -0.022 0.000 4.194 157 T HA -0.175 4.175 4.350 0.001 0.000 0.339 157 T C -0.171 174.517 174.700 -0.020 0.000 0.757 157 T CA 1.298 63.389 62.100 -0.016 0.000 1.931 157 T CB -2.935 65.929 68.868 -0.007 0.000 1.886 157 T HN 0.444 nan 8.240 nan 0.000 0.878 158 L N -0.446 120.764 121.223 -0.022 0.000 2.322 158 L HA 0.850 5.190 4.340 0.001 0.000 0.269 158 L C 0.213 177.122 176.870 0.065 0.000 1.012 158 L CA -1.280 53.563 54.840 0.006 0.000 0.815 158 L CB 1.704 43.754 42.059 -0.014 0.000 1.295 158 L HN 0.223 nan 8.230 nan 0.000 0.438 159 E N 0.446 120.716 120.200 0.117 0.000 2.092 159 E HA 0.143 4.494 4.350 0.001 0.000 0.271 159 E C 0.080 176.817 176.600 0.228 0.000 0.919 159 E CA -0.394 56.081 56.400 0.125 0.000 0.760 159 E CB 0.848 30.592 29.700 0.075 0.000 1.106 159 E HN 0.373 nan 8.360 nan 0.000 0.408 160 F N 3.567 123.505 119.950 -0.020 0.000 2.216 160 F HA -0.162 4.366 4.527 0.000 0.000 0.300 160 F C 2.009 177.835 175.800 0.044 0.000 1.085 160 F CA 1.911 59.837 58.000 -0.124 0.000 1.326 160 F CB -0.141 38.706 39.000 -0.255 0.000 1.027 160 F HN 0.572 nan 8.300 nan 0.000 0.497 161 S N -0.580 115.132 115.700 0.020 0.000 2.469 161 S HA -0.153 4.317 4.470 0.001 0.000 0.238 161 S C 1.794 176.349 174.600 -0.075 0.000 0.998 161 S CA 0.752 58.917 58.200 -0.059 0.000 0.957 161 S CB -0.477 62.725 63.200 0.003 0.000 0.764 161 S HN 0.343 nan 8.310 nan 0.000 0.514 162 K N 0.134 120.535 120.400 0.001 0.000 2.361 162 K HA 0.252 4.573 4.320 0.001 0.000 0.196 162 K C -0.149 176.394 176.600 -0.095 0.000 1.039 162 K CA -0.114 56.154 56.287 -0.032 0.000 1.001 162 K CB -0.307 32.186 32.500 -0.013 0.000 0.795 162 K HN 0.414 nan 8.250 nan 0.000 0.495 163 F N 1.422 121.156 119.950 -0.360 0.000 2.506 163 F HA 0.122 4.649 4.527 0.001 0.000 0.351 163 F C 1.133 176.657 175.800 -0.460 0.000 1.136 163 F CA -0.373 57.375 58.000 -0.419 0.000 1.298 163 F CB 0.257 38.929 39.000 -0.547 0.000 1.145 163 F HN -0.205 nan 8.300 nan 0.000 0.593 164 I N 1.923 122.226 120.570 -0.446 0.000 2.359 164 I HA 0.183 4.353 4.170 0.001 0.000 0.294 164 I C 0.108 176.011 176.117 -0.356 0.000 0.987 164 I CA -0.513 60.493 61.300 -0.490 0.000 1.225 164 I CB 1.608 39.137 38.000 -0.786 0.000 1.366 164 I HN 0.472 nan 8.210 nan 0.000 0.466 165 S N 2.819 118.435 115.700 -0.140 0.000 2.586 165 S HA 0.286 4.756 4.470 0.001 0.000 0.274 165 S C 0.866 175.529 174.600 0.106 0.000 1.281 165 S CA -0.301 57.905 58.200 0.009 0.000 1.035 165 S CB 1.028 64.237 63.200 0.016 0.000 0.962 165 S HN 0.777 nan 8.310 nan 0.000 0.512 166 T N 0.994 115.661 114.554 0.188 0.000 3.044 166 T HA 0.182 4.532 4.350 0.001 0.000 0.260 166 T C 1.541 176.337 174.700 0.160 0.000 1.019 166 T CA -0.114 62.117 62.100 0.219 0.000 0.921 166 T CB 0.005 69.048 68.868 0.291 0.000 1.053 166 T HN 0.683 nan 8.240 nan 0.000 0.533 167 K N 2.152 122.629 120.400 0.129 0.000 2.152 167 K HA -0.160 4.160 4.320 0.001 0.000 0.206 167 K C 0.784 177.427 176.600 0.073 0.000 1.048 167 K CA 1.812 58.159 56.287 0.099 0.000 0.933 167 K CB -0.273 32.276 32.500 0.082 0.000 0.721 167 K HN 0.445 nan 8.250 nan 0.000 0.447 168 E N 0.812 121.050 120.200 0.063 0.000 2.403 168 E HA 0.119 4.469 4.350 0.001 0.000 0.188 168 E C 0.455 177.080 176.600 0.042 0.000 1.056 168 E CA -0.025 56.401 56.400 0.043 0.000 0.892 168 E CB 0.104 29.823 29.700 0.032 0.000 1.049 168 E HN 0.437 nan 8.360 nan 0.000 0.465 169 N N 1.636 120.369 118.700 0.056 0.000 2.336 169 N HA -0.038 4.702 4.740 0.001 0.000 0.189 169 N C -0.124 175.403 175.510 0.029 0.000 1.113 169 N CA -0.016 53.060 53.050 0.042 0.000 0.858 169 N CB -0.010 38.514 38.487 0.060 0.000 0.970 169 N HN 0.114 nan 8.380 nan 0.000 0.471 170 N N 1.041 119.759 118.700 0.030 0.000 2.708 170 N HA -0.169 4.572 4.740 0.001 0.000 0.255 170 N C -1.111 174.402 175.510 0.005 0.000 1.046 170 N CA 0.189 53.249 53.050 0.017 0.000 0.715 170 N CB -1.685 36.812 38.487 0.016 0.000 0.895 170 N HN 0.174 nan 8.380 nan 0.000 0.545 171 c N 0.658 119.244 118.600 -0.023 0.000 2.534 171 c HA 0.850 5.421 4.570 0.001 0.000 0.385 171 c C 1.141 175.027 174.090 -0.340 0.000 1.264 171 c CA 0.017 56.243 56.329 -0.172 0.000 2.342 171 c CB 0.409 42.791 42.510 -0.213 0.000 2.564 171 c HN 0.732 nan 8.230 nan 0.000 0.603 172 A N 1.689 124.162 122.820 -0.578 0.000 2.449 172 A HA 0.851 5.171 4.320 0.001 0.000 0.302 172 A C -1.627 175.559 177.584 -0.663 0.000 1.048 172 A CA -0.384 51.374 52.037 -0.465 0.000 0.708 172 A CB 0.784 19.598 19.000 -0.311 0.000 1.274 172 A HN 0.809 nan 8.150 nan 0.000 0.410 173 Y N 0.237 120.479 120.300 -0.098 0.000 2.512 173 Y HA 0.488 5.039 4.550 0.001 0.000 0.348 173 Y C -0.360 175.415 175.900 -0.208 0.000 0.990 173 Y CA -0.951 57.028 58.100 -0.201 0.000 1.033 173 Y CB 2.109 40.574 38.460 0.009 0.000 1.259 173 Y HN 0.620 nan 8.280 nan 0.000 0.461 174 D N 1.590 121.883 120.400 -0.177 0.000 2.518 174 D HA 0.204 4.844 4.640 0.001 0.000 0.230 174 D C 0.119 176.384 176.300 -0.058 0.000 1.138 174 D CA 0.088 54.032 54.000 -0.092 0.000 0.964 174 D CB -0.075 40.678 40.800 -0.078 0.000 1.011 174 D HN 0.732 nan 8.370 nan 0.000 0.517 175 N N 1.505 120.201 118.700 -0.008 0.000 2.104 175 N HA -0.162 4.579 4.740 0.001 0.000 0.190 175 N C 0.941 176.429 175.510 -0.035 0.000 1.024 175 N CA 0.976 54.013 53.050 -0.021 0.000 0.853 175 N CB 0.266 38.760 38.487 0.013 0.000 1.008 175 N HN 0.408 nan 8.380 nan 0.000 0.424 176 D N 0.403 120.786 120.400 -0.028 0.000 2.123 176 D HA -0.100 4.541 4.640 0.001 0.000 0.196 176 D C 1.885 178.165 176.300 -0.035 0.000 0.992 176 D CA 1.004 54.985 54.000 -0.031 0.000 0.833 176 D CB -0.313 40.470 40.800 -0.028 0.000 0.954 176 D HN 0.131 nan 8.370 nan 0.000 0.455 177 S N 0.534 116.210 115.700 -0.040 0.000 2.368 177 S HA -0.115 4.355 4.470 0.001 0.000 0.225 177 S C 1.881 176.466 174.600 -0.024 0.000 1.030 177 S CA 0.282 58.444 58.200 -0.064 0.000 0.999 177 S CB -0.201 62.932 63.200 -0.111 0.000 0.844 177 S HN 0.100 nan 8.310 nan 0.000 0.459 178 L N 1.934 123.172 121.223 0.025 0.000 2.012 178 L HA -0.084 4.257 4.340 0.001 0.000 0.210 178 L C 2.074 178.956 176.870 0.019 0.000 1.073 178 L CA 1.821 56.697 54.840 0.059 0.000 0.748 178 L CB -0.721 41.343 42.059 0.008 0.000 0.891 178 L HN 0.198 nan 8.230 nan 0.000 0.431 179 K N -1.506 118.884 120.400 -0.018 0.000 2.057 179 K HA -0.103 4.218 4.320 0.001 0.000 0.207 179 K C 2.124 178.721 176.600 -0.006 0.000 1.049 179 K CA 1.499 57.772 56.287 -0.022 0.000 0.931 179 K CB -0.218 32.257 32.500 -0.041 0.000 0.714 179 K HN 0.206 nan 8.250 nan 0.000 0.440 180 S N 1.341 117.035 115.700 -0.011 0.000 2.402 180 S HA -0.023 4.448 4.470 0.001 0.000 0.229 180 S C 1.770 176.373 174.600 0.004 0.000 1.021 180 S CA 0.777 58.972 58.200 -0.009 0.000 0.974 180 S CB -0.123 63.063 63.200 -0.024 0.000 0.800 180 S HN 0.212 nan 8.310 nan 0.000 0.484 181 L N 1.084 122.315 121.223 0.013 0.000 2.265 181 L HA -0.058 4.282 4.340 0.001 0.000 0.215 181 L C 1.936 178.844 176.870 0.063 0.000 1.117 181 L CA 0.687 55.550 54.840 0.039 0.000 0.782 181 L CB -0.512 41.589 42.059 0.071 0.000 0.914 181 L HN 0.333 nan 8.230 nan 0.000 0.441 182 L N -0.180 121.078 121.223 0.059 0.000 2.187 182 L HA -0.201 4.139 4.340 0.001 0.000 0.213 182 L C 2.443 179.349 176.870 0.060 0.000 1.100 182 L CA 1.828 56.711 54.840 0.071 0.000 0.765 182 L CB -0.660 41.435 42.059 0.061 0.000 0.904 182 L HN 0.465 nan 8.230 nan 0.000 0.437 183 T N -4.279 110.301 114.554 0.043 0.000 3.107 183 T HA 0.092 4.443 4.350 0.001 0.000 0.249 183 T C 0.860 175.582 174.700 0.037 0.000 1.096 183 T CA -0.315 61.806 62.100 0.035 0.000 1.012 183 T CB 0.171 69.052 68.868 0.022 0.000 0.977 183 T HN -0.031 nan 8.240 nan 0.000 0.527 184 K N 0.000 120.428 120.400 0.047 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.316 56.287 0.049 0.000 0.838 184 K CB 0.000 32.529 32.500 0.048 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543