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 2wwf_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXMTDDKKKG KFIVFEGLDR SGKSTQSKLL VEYLKNNNVE VKHLYFPNRE DATA SEQUENCE TGIGQIISKY LKMENSMSNE TIHLLFSANR WEHMNEIKSL LLKGIWVVCD DATA SEQUENCE RYAYSGVAYS SGALNLNKTW CMNPDQGLIK PDVVFYLNVP PNYAQNRSDY DATA SEQUENCE GEEIYEKVET QKKIYETYKH FAHEDYWINI DATRKIEDIH NDIVKEVTKI DATA SEQUENCE KVEPEEFNFL WS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.340 175.328 0.020 0.000 0.993 -1 H CA 0.000 56.059 56.048 0.018 0.000 1.023 -1 H CB 0.000 29.771 29.762 0.015 0.000 1.292 2 T N -0.912 113.690 114.554 0.080 0.000 3.188 2 T HA 0.111 4.458 4.350 -0.006 0.000 0.250 2 T C 0.350 175.095 174.700 0.075 0.000 1.077 2 T CA -0.108 62.032 62.100 0.066 0.000 0.967 2 T CB -0.540 68.361 68.868 0.056 0.000 1.006 2 T HN 0.379 nan 8.240 nan 0.000 0.552 3 D N 3.637 124.085 120.400 0.080 0.000 2.520 3 D HA -0.076 4.560 4.640 -0.006 0.000 0.243 3 D C -0.096 176.253 176.300 0.081 0.000 1.160 3 D CA 0.402 54.444 54.000 0.071 0.000 0.877 3 D CB 0.591 41.417 40.800 0.043 0.000 1.150 3 D HN 0.554 nan 8.370 nan 0.000 0.494 4 D N 2.405 122.866 120.400 0.101 0.000 2.623 4 D HA 0.059 4.696 4.640 -0.006 0.000 0.252 4 D C -0.129 176.300 176.300 0.215 0.000 1.294 4 D CA -0.539 53.556 54.000 0.159 0.000 0.824 4 D CB 0.161 41.051 40.800 0.150 0.000 1.070 4 D HN 0.054 nan 8.370 nan 0.000 0.487 5 K N 1.030 121.487 120.400 0.094 0.000 2.237 5 K HA 0.164 4.480 4.320 -0.006 0.000 0.270 5 K C 0.359 176.848 176.600 -0.184 0.000 1.015 5 K CA -0.452 55.815 56.287 -0.033 0.000 0.949 5 K CB 1.760 34.222 32.500 -0.063 0.000 0.976 5 K HN 0.136 nan 8.250 nan 0.000 0.472 6 K N 2.766 122.787 120.400 -0.630 0.000 2.383 6 K HA 0.016 4.333 4.320 -0.006 0.000 0.286 6 K C 0.180 176.522 176.600 -0.429 0.000 1.051 6 K CA 0.329 56.044 56.287 -0.954 0.000 0.974 6 K CB 0.433 32.005 32.500 -1.547 0.000 0.968 6 K HN 0.400 nan 8.250 nan 0.000 0.475 7 K N 2.517 122.765 120.400 -0.253 0.000 2.367 7 K HA 0.122 4.438 4.320 -0.006 0.000 0.198 7 K C 0.943 177.461 176.600 -0.136 0.000 1.132 7 K CA 0.097 56.300 56.287 -0.140 0.000 0.941 7 K CB 0.580 33.052 32.500 -0.046 0.000 1.052 7 K HN 0.718 nan 8.250 nan 0.000 0.507 8 G N 1.538 110.251 108.800 -0.145 0.000 2.580 8 G HA2 0.218 4.174 3.960 -0.006 0.000 0.278 8 G HA3 0.218 4.174 3.960 -0.006 0.000 0.278 8 G C -0.485 174.064 174.900 -0.584 0.000 1.212 8 G CA -0.404 44.537 45.100 -0.265 0.000 0.939 8 G HN -0.125 nan 8.290 nan 0.000 0.513 9 K N -0.693 118.991 120.400 -1.194 0.000 2.123 9 K HA 0.508 4.824 4.320 -0.006 0.000 0.248 9 K C -1.440 174.916 176.600 -0.407 0.000 0.969 9 K CA -0.930 54.787 56.287 -0.950 0.000 0.882 9 K CB 1.932 33.472 32.500 -1.600 0.000 1.080 9 K HN 0.277 nan 8.250 nan 0.000 0.441 10 F N 2.797 122.511 119.950 -0.393 0.000 2.445 10 F HA 0.485 5.007 4.527 -0.008 0.000 0.348 10 F C -0.937 174.731 175.800 -0.220 0.000 1.125 10 F CA -1.722 56.138 58.000 -0.232 0.000 0.983 10 F CB 0.335 39.197 39.000 -0.229 0.000 1.198 10 F HN 0.330 nan 8.300 nan 0.000 0.436 11 I N 6.592 127.192 120.570 0.049 0.000 2.406 11 I HA 0.461 4.627 4.170 -0.006 0.000 0.290 11 I C -0.834 175.166 176.117 -0.195 0.000 0.999 11 I CA -1.048 60.161 61.300 -0.152 0.000 1.124 11 I CB 1.974 40.017 38.000 0.072 0.000 1.289 11 I HN 0.176 nan 8.210 nan 0.000 0.441 12 V N 6.289 125.955 119.914 -0.413 0.000 2.581 12 V HA 0.437 4.554 4.120 -0.006 0.000 0.303 12 V C -0.592 175.325 176.094 -0.295 0.000 1.041 12 V CA -0.567 61.586 62.300 -0.244 0.000 0.907 12 V CB 1.933 33.578 31.823 -0.296 0.000 0.994 12 V HN 0.360 nan 8.190 nan 0.000 0.442 13 F N 2.734 122.724 119.950 0.067 0.000 2.421 13 F HA 0.609 5.131 4.527 -0.008 0.000 0.337 13 F C 0.565 176.427 175.800 0.103 0.000 1.105 13 F CA -0.278 57.766 58.000 0.074 0.000 1.049 13 F CB 1.478 40.535 39.000 0.095 0.000 1.139 13 F HN 0.384 nan 8.300 nan 0.000 0.479 14 E N 1.140 121.451 120.200 0.186 0.000 2.359 14 E HA 0.824 5.170 4.350 -0.006 0.000 0.266 14 E C -0.389 176.310 176.600 0.164 0.000 0.920 14 E CA -0.922 55.641 56.400 0.272 0.000 0.788 14 E CB 2.334 32.185 29.700 0.252 0.000 1.279 14 E HN 0.783 nan 8.360 nan 0.000 0.438 15 G N 0.213 109.140 108.800 0.212 0.000 2.340 15 G HA2 0.191 4.147 3.960 -0.006 0.000 0.300 15 G HA3 0.191 4.147 3.960 -0.006 0.000 0.300 15 G C -0.972 174.157 174.900 0.381 0.000 1.488 15 G CA -0.972 44.124 45.100 -0.007 0.000 0.878 15 G HN 0.285 nan 8.290 nan 0.000 0.618 16 L N 0.449 121.882 121.223 0.351 0.000 2.461 16 L HA 0.174 4.510 4.340 -0.006 0.000 0.259 16 L C 0.608 177.750 176.870 0.454 0.000 1.248 16 L CA -0.349 54.795 54.840 0.507 0.000 0.823 16 L CB 0.197 42.507 42.059 0.419 0.000 1.111 16 L HN 0.494 nan 8.230 nan 0.000 0.516 17 D N 0.863 121.552 120.400 0.482 0.000 2.458 17 D HA 0.007 4.643 4.640 -0.006 0.000 0.243 17 D C 0.417 176.922 176.300 0.341 0.000 1.146 17 D CA 0.270 54.501 54.000 0.384 0.000 0.877 17 D CB 0.581 41.586 40.800 0.342 0.000 1.176 17 D HN 0.382 nan 8.370 nan 0.000 0.461 18 R N 0.459 121.114 120.500 0.258 0.000 3.878 18 R HA -0.187 4.150 4.340 -0.006 0.000 0.330 18 R C 1.250 177.663 176.300 0.188 0.000 1.186 18 R CA 0.967 57.194 56.100 0.213 0.000 0.885 18 R CB -2.542 27.923 30.300 0.275 0.000 1.377 18 R HN 0.490 nan 8.270 nan 0.000 0.523 19 S N -1.819 113.992 115.700 0.185 0.000 2.562 19 S HA 0.302 4.769 4.470 -0.006 0.000 0.221 19 S C 1.426 176.079 174.600 0.088 0.000 0.975 19 S CA 0.484 58.774 58.200 0.151 0.000 0.918 19 S CB 0.881 64.143 63.200 0.103 0.000 0.772 19 S HN 1.143 nan 8.310 nan 0.000 0.531 20 G N 1.217 110.055 108.800 0.064 0.000 2.143 20 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.175 20 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.175 20 G C 0.629 175.486 174.900 -0.071 0.000 1.004 20 G CA 0.164 45.264 45.100 0.001 0.000 0.671 20 G HN 0.465 nan 8.290 nan 0.000 0.512 21 K N 0.507 120.887 120.400 -0.034 0.000 2.026 21 K HA -0.007 4.309 4.320 -0.006 0.000 0.208 21 K C 2.642 179.117 176.600 -0.208 0.000 1.048 21 K CA 1.642 57.859 56.287 -0.116 0.000 0.929 21 K CB -0.242 32.310 32.500 0.087 0.000 0.713 21 K HN 0.294 nan 8.250 nan 0.000 0.439 22 S N 0.551 116.206 115.700 -0.074 0.000 2.368 22 S HA -0.139 4.328 4.470 -0.006 0.000 0.225 22 S C 2.026 176.568 174.600 -0.095 0.000 1.030 22 S CA 1.731 59.905 58.200 -0.043 0.000 0.999 22 S CB -0.409 62.767 63.200 -0.040 0.000 0.844 22 S HN 0.347 nan 8.310 nan 0.000 0.459 23 T N 2.403 116.888 114.554 -0.116 0.000 2.635 23 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 23 T C 1.980 176.555 174.700 -0.209 0.000 1.040 23 T CA 1.293 63.316 62.100 -0.129 0.000 1.156 23 T CB -0.361 68.451 68.868 -0.095 0.000 0.863 23 T HN 0.309 nan 8.240 nan 0.000 0.430 24 Q N 0.908 120.516 119.800 -0.321 0.000 2.119 24 Q HA -0.043 4.293 4.340 -0.006 0.000 0.201 24 Q C 2.833 178.457 176.000 -0.626 0.000 0.972 24 Q CA 1.661 57.196 55.803 -0.447 0.000 0.847 24 Q CB -0.735 27.693 28.738 -0.516 0.000 0.903 24 Q HN 0.720 nan 8.270 nan 0.000 0.433 25 S N 0.579 115.770 115.700 -0.848 0.000 2.383 25 S HA -0.085 4.382 4.470 -0.006 0.000 0.227 25 S C 1.855 176.282 174.600 -0.288 0.000 1.026 25 S CA 0.814 58.639 58.200 -0.625 0.000 0.981 25 S CB -0.105 62.758 63.200 -0.562 0.000 0.818 25 S HN 0.236 nan 8.310 nan 0.000 0.472 26 K N 1.121 121.446 120.400 -0.125 0.000 2.026 26 K HA 0.079 4.395 4.320 -0.006 0.000 0.208 26 K C 2.186 178.749 176.600 -0.062 0.000 1.048 26 K CA 1.453 57.740 56.287 0.001 0.000 0.929 26 K CB -0.558 31.959 32.500 0.029 0.000 0.713 26 K HN 0.359 nan 8.250 nan 0.000 0.439 27 L N 0.776 121.907 121.223 -0.153 0.000 2.042 27 L HA -0.219 4.118 4.340 -0.006 0.000 0.210 27 L C 2.476 179.296 176.870 -0.084 0.000 1.076 27 L CA 0.634 55.319 54.840 -0.258 0.000 0.749 27 L CB -0.426 41.283 42.059 -0.583 0.000 0.893 27 L HN 0.181 nan 8.230 nan 0.000 0.432 28 L N -0.593 120.662 121.223 0.055 0.000 2.017 28 L HA -0.146 4.191 4.340 -0.006 0.000 0.208 28 L C 2.411 179.399 176.870 0.197 0.000 1.073 28 L CA 1.563 56.548 54.840 0.241 0.000 0.745 28 L CB -0.412 41.817 42.059 0.283 0.000 0.894 28 L HN -0.092 nan 8.230 nan 0.000 0.432 29 V N -0.006 119.965 119.914 0.096 0.000 2.282 29 V HA -0.363 3.753 4.120 -0.006 0.000 0.249 29 V C 2.562 178.687 176.094 0.052 0.000 1.057 29 V CA 2.289 64.631 62.300 0.071 0.000 1.032 29 V CB -0.714 31.146 31.823 0.062 0.000 0.645 29 V HN 0.527 nan 8.190 nan 0.000 0.447 30 E N -1.167 119.060 120.200 0.046 0.000 2.085 30 E HA -0.271 4.075 4.350 -0.006 0.000 0.194 30 E C 2.098 178.723 176.600 0.042 0.000 0.994 30 E CA 1.811 58.225 56.400 0.023 0.000 0.801 30 E CB -0.307 29.392 29.700 -0.000 0.000 0.743 30 E HN 0.779 nan 8.360 nan 0.000 0.453 31 Y N 1.300 121.604 120.300 0.008 0.000 2.181 31 Y HA -0.221 4.325 4.550 -0.007 0.000 0.288 31 Y C 1.868 177.743 175.900 -0.041 0.000 1.146 31 Y CA 1.428 59.547 58.100 0.031 0.000 1.164 31 Y CB -0.174 38.371 38.460 0.142 0.000 0.982 31 Y HN -0.048 nan 8.280 nan 0.000 0.515 32 L N 0.197 121.373 121.223 -0.078 0.000 2.046 32 L HA -0.240 4.096 4.340 -0.006 0.000 0.208 32 L C 2.468 179.156 176.870 -0.303 0.000 1.077 32 L CA 1.772 56.440 54.840 -0.287 0.000 0.747 32 L CB -0.551 41.360 42.059 -0.247 0.000 0.896 32 L HN 0.142 nan 8.230 nan 0.000 0.432 33 K N 0.186 120.480 120.400 -0.177 0.000 2.103 33 K HA -0.173 4.144 4.320 -0.006 0.000 0.207 33 K C 1.715 178.215 176.600 -0.167 0.000 1.048 33 K CA 1.772 57.973 56.287 -0.143 0.000 0.930 33 K CB -0.321 32.133 32.500 -0.076 0.000 0.716 33 K HN 0.448 nan 8.250 nan 0.000 0.444 34 N N 0.544 119.126 118.700 -0.196 0.000 2.459 34 N HA -0.079 4.657 4.740 -0.006 0.000 0.181 34 N C 0.339 175.694 175.510 -0.258 0.000 1.046 34 N CA 0.538 53.472 53.050 -0.193 0.000 0.904 34 N CB 0.052 38.440 38.487 -0.164 0.000 0.964 34 N HN 0.182 nan 8.380 nan 0.000 0.444 35 N N 0.736 119.212 118.700 -0.373 0.000 2.321 35 N HA 0.088 4.824 4.740 -0.006 0.000 0.242 35 N C -0.639 174.718 175.510 -0.256 0.000 1.141 35 N CA -0.136 52.710 53.050 -0.341 0.000 0.864 35 N CB 0.423 38.613 38.487 -0.495 0.000 1.100 35 N HN 0.028 nan 8.380 nan 0.000 0.510 36 N N -0.240 118.334 118.700 -0.210 0.000 2.747 36 N HA -0.171 4.566 4.740 -0.006 0.000 0.249 36 N C -1.511 173.886 175.510 -0.188 0.000 1.107 36 N CA 0.381 53.335 53.050 -0.160 0.000 0.707 36 N CB -1.125 37.293 38.487 -0.115 0.000 1.054 36 N HN -0.012 nan 8.380 nan 0.000 0.555 37 V N 0.676 120.425 119.914 -0.274 0.000 2.398 37 V HA 0.289 4.406 4.120 -0.006 0.000 0.286 37 V C 0.674 176.606 176.094 -0.269 0.000 1.026 37 V CA -0.796 61.279 62.300 -0.374 0.000 0.868 37 V CB 1.655 33.028 31.823 -0.750 0.000 0.982 37 V HN 0.241 nan 8.190 nan 0.000 0.443 38 E N 3.209 123.316 120.200 -0.156 0.000 2.338 38 E HA 0.536 4.883 4.350 -0.006 0.000 0.272 38 E C -1.201 175.395 176.600 -0.007 0.000 1.029 38 E CA -0.100 56.267 56.400 -0.054 0.000 0.872 38 E CB 1.680 31.383 29.700 0.004 0.000 1.015 38 E HN 0.512 nan 8.360 nan 0.000 0.417 39 V N 3.848 123.781 119.914 0.032 0.000 3.048 39 V HA 0.476 4.592 4.120 -0.006 0.000 0.303 39 V C -1.770 174.394 176.094 0.116 0.000 1.214 39 V CA -0.738 61.628 62.300 0.110 0.000 0.984 39 V CB 2.220 34.087 31.823 0.073 0.000 1.054 39 V HN 0.706 nan 8.190 nan 0.000 0.430 40 K N 3.240 123.730 120.400 0.150 0.000 2.316 40 K HA 0.562 4.878 4.320 -0.006 0.000 0.251 40 K C -1.130 175.593 176.600 0.205 0.000 0.934 40 K CA -0.548 55.828 56.287 0.148 0.000 0.802 40 K CB 1.466 34.032 32.500 0.110 0.000 1.171 40 K HN 0.949 nan 8.250 nan 0.000 0.426 41 H N 4.489 123.623 119.070 0.108 0.000 2.519 41 H HA 0.449 5.002 4.556 -0.006 0.000 0.316 41 H C -0.885 174.520 175.328 0.129 0.000 1.065 41 H CA -0.691 55.437 56.048 0.134 0.000 1.264 41 H CB 0.580 30.412 29.762 0.115 0.000 1.413 41 H HN 0.363 nan 8.280 nan 0.000 0.465 42 L N 4.958 126.442 121.223 0.435 0.000 2.256 42 L HA 0.503 4.839 4.340 -0.006 0.000 0.261 42 L C -1.315 175.695 176.870 0.234 0.000 1.022 42 L CA -1.263 53.666 54.840 0.147 0.000 0.828 42 L CB 1.883 43.897 42.059 -0.075 0.000 1.374 42 L HN 0.709 nan 8.230 nan 0.000 0.436 43 Y N -1.526 118.616 120.300 -0.262 0.000 2.624 43 Y HA 0.705 5.252 4.550 -0.006 0.000 0.334 43 Y C -1.829 173.728 175.900 -0.571 0.000 1.155 43 Y CA -1.514 56.472 58.100 -0.191 0.000 1.046 43 Y CB 1.072 39.521 38.460 -0.018 0.000 1.316 43 Y HN 0.191 nan 8.280 nan 0.000 0.457 44 F N 2.202 122.302 119.950 0.250 0.000 2.576 44 F HA 0.718 5.235 4.527 -0.017 0.000 0.313 44 F C -2.475 173.500 175.800 0.292 0.000 1.078 44 F CA -2.428 55.669 58.000 0.161 0.000 0.921 44 F CB 2.368 41.445 39.000 0.127 0.000 1.232 44 F HN 0.296 nan 8.300 nan 0.000 0.459 45 P HA 0.023 nan 4.420 nan 0.000 0.271 45 P C -0.820 176.620 177.300 0.233 0.000 1.218 45 P CA -0.252 63.117 63.100 0.449 0.000 0.780 45 P CB 0.818 32.773 31.700 0.425 0.000 0.901 46 N N 2.685 121.399 118.700 0.024 0.000 2.402 46 N HA 0.045 4.781 4.740 -0.006 0.000 0.252 46 N C 0.775 176.346 175.510 0.101 0.000 1.118 46 N CA -0.062 52.911 53.050 -0.128 0.000 0.945 46 N CB 0.017 38.336 38.487 -0.281 0.000 1.147 46 N HN 0.211 nan 8.380 nan 0.000 0.495 47 R N 1.739 122.344 120.500 0.176 0.000 2.323 47 R HA 0.063 4.399 4.340 -0.006 0.000 0.198 47 R C 0.382 176.742 176.300 0.100 0.000 0.988 47 R CA 0.448 56.628 56.100 0.133 0.000 1.041 47 R CB 0.412 30.795 30.300 0.139 0.000 0.926 47 R HN 0.512 nan 8.270 nan 0.000 0.476 48 E N 0.257 120.518 120.200 0.101 0.000 2.400 48 E HA -0.027 4.319 4.350 -0.006 0.000 0.195 48 E C 1.027 177.662 176.600 0.058 0.000 1.012 48 E CA 0.622 57.067 56.400 0.075 0.000 0.875 48 E CB 0.097 29.843 29.700 0.076 0.000 0.859 48 E HN 0.297 nan 8.360 nan 0.000 0.498 49 T N -2.515 112.081 114.554 0.069 0.000 2.788 49 T HA 0.345 4.691 4.350 -0.006 0.000 0.280 49 T C 1.576 176.300 174.700 0.040 0.000 0.984 49 T CA -0.088 62.044 62.100 0.053 0.000 0.972 49 T CB 1.407 70.319 68.868 0.075 0.000 1.039 49 T HN -0.005 nan 8.240 nan 0.000 0.530 50 G N 0.098 108.914 108.800 0.027 0.000 2.446 50 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.217 50 G HA3 -0.138 3.818 3.960 -0.006 0.000 0.217 50 G C 1.453 176.363 174.900 0.016 0.000 1.168 50 G CA 0.921 46.032 45.100 0.019 0.000 0.771 50 G HN 0.776 nan 8.290 nan 0.000 0.551 51 I N 1.196 121.779 120.570 0.022 0.000 2.226 51 I HA -0.078 4.088 4.170 -0.006 0.000 0.245 51 I C 3.070 179.182 176.117 -0.008 0.000 1.100 51 I CA 1.046 62.350 61.300 0.006 0.000 1.374 51 I CB -0.440 37.576 38.000 0.026 0.000 1.057 51 I HN 0.250 nan 8.210 nan 0.000 0.413 52 G N -0.245 108.573 108.800 0.030 0.000 2.448 52 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.219 52 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.219 52 G C 1.562 176.475 174.900 0.021 0.000 1.127 52 G CA 0.335 45.454 45.100 0.032 0.000 0.766 52 G HN 0.401 nan 8.290 nan 0.000 0.552 53 Q N -0.328 119.487 119.800 0.024 0.000 2.084 53 Q HA 0.003 4.340 4.340 -0.006 0.000 0.202 53 Q C 2.549 178.556 176.000 0.012 0.000 0.978 53 Q CA 1.003 56.820 55.803 0.023 0.000 0.844 53 Q CB -0.173 28.578 28.738 0.023 0.000 0.898 53 Q HN 0.535 nan 8.270 nan 0.000 0.426 54 I N 0.281 120.848 120.570 -0.005 0.000 2.252 54 I HA -0.279 3.887 4.170 -0.006 0.000 0.245 54 I C 2.120 178.222 176.117 -0.024 0.000 1.102 54 I CA 1.025 62.319 61.300 -0.010 0.000 1.385 54 I CB -0.213 37.770 38.000 -0.027 0.000 1.064 54 I HN 0.212 nan 8.210 nan 0.000 0.414 55 I N -0.116 120.398 120.570 -0.093 0.000 2.163 55 I HA -0.344 3.823 4.170 -0.006 0.000 0.243 55 I C 2.781 178.901 176.117 0.005 0.000 1.085 55 I CA 1.451 62.648 61.300 -0.172 0.000 1.347 55 I CB -0.364 37.410 38.000 -0.377 0.000 1.044 55 I HN 0.191 nan 8.210 nan 0.000 0.408 56 S N 0.588 116.305 115.700 0.027 0.000 2.370 56 S HA -0.214 4.253 4.470 -0.006 0.000 0.226 56 S C 1.998 176.632 174.600 0.056 0.000 1.033 56 S CA 1.521 59.758 58.200 0.062 0.000 1.011 56 S CB -0.111 63.121 63.200 0.054 0.000 0.852 56 S HN 0.331 nan 8.310 nan 0.000 0.457 57 K N -0.518 119.912 120.400 0.050 0.000 2.063 57 K HA -0.157 4.160 4.320 -0.006 0.000 0.208 57 K C 2.004 178.640 176.600 0.060 0.000 1.048 57 K CA 1.716 58.030 56.287 0.045 0.000 0.928 57 K CB -0.458 32.067 32.500 0.041 0.000 0.713 57 K HN 0.560 nan 8.250 nan 0.000 0.442 58 Y N 1.897 122.176 120.300 -0.034 0.000 2.097 58 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 58 Y C 1.831 177.702 175.900 -0.049 0.000 1.152 58 Y CA 1.455 59.535 58.100 -0.034 0.000 1.136 58 Y CB -0.302 38.135 38.460 -0.038 0.000 0.975 58 Y HN -0.076 nan 8.280 nan 0.000 0.498 59 L N 0.012 121.243 121.223 0.013 0.000 2.131 59 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 59 L C 1.935 178.720 176.870 -0.142 0.000 1.092 59 L CA 1.620 56.403 54.840 -0.096 0.000 0.759 59 L CB -0.380 41.738 42.059 0.098 0.000 0.903 59 L HN 0.156 nan 8.230 nan 0.000 0.435 60 K N -0.398 119.954 120.400 -0.080 0.000 2.404 60 K HA 0.172 4.488 4.320 -0.006 0.000 0.194 60 K C 0.438 176.983 176.600 -0.091 0.000 1.023 60 K CA -0.052 56.194 56.287 -0.069 0.000 1.094 60 K CB 0.319 32.804 32.500 -0.025 0.000 0.841 60 K HN 0.083 nan 8.250 nan 0.000 0.523 61 M N -0.195 119.320 119.600 -0.142 0.000 2.653 61 M HA -0.288 4.188 4.480 -0.006 0.000 0.203 61 M C 0.191 176.453 176.300 -0.063 0.000 0.502 61 M CA 0.809 56.031 55.300 -0.131 0.000 0.601 61 M CB -1.593 30.930 32.600 -0.129 0.000 2.228 61 M HN 0.178 nan 8.290 nan 0.000 0.711 62 E N 0.416 120.593 120.200 -0.038 0.000 2.385 62 E HA -0.010 4.337 4.350 -0.006 0.000 0.194 62 E C 0.688 177.290 176.600 0.004 0.000 1.013 62 E CA 0.927 57.320 56.400 -0.011 0.000 0.866 62 E CB 0.283 29.982 29.700 -0.001 0.000 0.832 62 E HN 0.803 nan 8.360 nan 0.000 0.500 63 N N -1.238 117.470 118.700 0.014 0.000 2.761 63 N HA 0.279 5.016 4.740 -0.006 0.000 0.283 63 N C -1.161 174.378 175.510 0.049 0.000 1.377 63 N CA -0.789 52.285 53.050 0.040 0.000 0.791 63 N CB 1.696 40.220 38.487 0.062 0.000 1.540 63 N HN -0.301 nan 8.380 nan 0.000 0.539 64 S N -0.697 115.050 115.700 0.078 0.000 2.548 64 S HA 0.731 5.197 4.470 -0.006 0.000 0.286 64 S C -0.901 173.793 174.600 0.158 0.000 1.098 64 S CA -0.707 57.559 58.200 0.111 0.000 0.930 64 S CB 0.825 64.066 63.200 0.067 0.000 1.070 64 S HN 0.590 nan 8.310 nan 0.000 0.480 65 M N 1.733 121.477 119.600 0.241 0.000 2.575 65 M HA 0.422 4.899 4.480 -0.006 0.000 0.284 65 M C -0.161 176.240 176.300 0.168 0.000 1.253 65 M CA -0.772 54.632 55.300 0.172 0.000 0.861 65 M CB 2.310 34.986 32.600 0.127 0.000 1.733 65 M HN 0.694 nan 8.290 nan 0.000 0.462 66 S N 0.220 115.985 115.700 0.108 0.000 2.585 66 S HA 0.199 4.665 4.470 -0.006 0.000 0.273 66 S C 0.354 175.024 174.600 0.117 0.000 1.339 66 S CA -0.156 58.104 58.200 0.100 0.000 1.028 66 S CB 0.407 63.646 63.200 0.064 0.000 0.906 66 S HN 0.847 nan 8.310 nan 0.000 0.528 67 N N 1.633 120.405 118.700 0.121 0.000 2.036 67 N HA -0.192 4.545 4.740 -0.006 0.000 0.195 67 N C 1.524 177.139 175.510 0.176 0.000 1.037 67 N CA 1.896 55.037 53.050 0.152 0.000 0.855 67 N CB -0.293 38.253 38.487 0.097 0.000 1.033 67 N HN 0.729 nan 8.380 nan 0.000 0.423 68 E N 0.067 120.333 120.200 0.110 0.000 2.077 68 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 68 E C 2.063 178.858 176.600 0.325 0.000 0.989 68 E CA 1.243 57.788 56.400 0.241 0.000 0.800 68 E CB -0.304 29.435 29.700 0.065 0.000 0.746 68 E HN 0.299 nan 8.360 nan 0.000 0.452 69 T N 0.870 115.530 114.554 0.177 0.000 2.674 69 T HA -0.157 4.190 4.350 -0.006 0.000 0.265 69 T C 1.880 176.629 174.700 0.083 0.000 1.039 69 T CA 1.211 63.385 62.100 0.124 0.000 1.150 69 T CB -0.300 68.607 68.868 0.065 0.000 0.864 69 T HN 0.079 nan 8.240 nan 0.000 0.427 70 I N 0.609 121.192 120.570 0.021 0.000 2.394 70 I HA -0.088 4.078 4.170 -0.006 0.000 0.251 70 I C 2.164 178.348 176.117 0.112 0.000 1.136 70 I CA 1.347 62.566 61.300 -0.135 0.000 1.425 70 I CB -0.485 37.183 38.000 -0.555 0.000 1.079 70 I HN 0.280 nan 8.210 nan 0.000 0.425 71 H N 0.394 119.597 119.070 0.221 0.000 2.319 71 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 71 H C 2.062 177.539 175.328 0.248 0.000 1.092 71 H CA 2.420 58.665 56.048 0.329 0.000 1.302 71 H CB -0.281 29.723 29.762 0.403 0.000 1.373 71 H HN 0.370 nan 8.280 nan 0.000 0.497 72 L N -0.270 121.074 121.223 0.201 0.000 2.141 72 L HA -0.139 4.198 4.340 -0.006 0.000 0.209 72 L C 2.432 179.315 176.870 0.022 0.000 1.094 72 L CA 0.636 55.524 54.840 0.080 0.000 0.763 72 L CB -0.294 41.845 42.059 0.132 0.000 0.908 72 L HN 0.350 nan 8.230 nan 0.000 0.437 73 L N -1.498 119.723 121.223 -0.003 0.000 2.093 73 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 73 L C 2.564 179.398 176.870 -0.060 0.000 1.085 73 L CA 1.321 56.123 54.840 -0.064 0.000 0.755 73 L CB -0.548 41.413 42.059 -0.163 0.000 0.904 73 L HN 0.168 nan 8.230 nan 0.000 0.435 74 F N -0.060 119.840 119.950 -0.085 0.000 2.171 74 F HA -0.229 4.320 4.527 0.037 0.000 0.300 74 F C 3.000 178.709 175.800 -0.152 0.000 1.090 74 F CA 1.707 59.650 58.000 -0.095 0.000 1.293 74 F CB -0.616 38.310 39.000 -0.124 0.000 1.013 74 F HN 0.003 nan 8.300 nan 0.000 0.486 75 S N -0.332 115.372 115.700 0.005 0.000 2.355 75 S HA -0.146 4.320 4.470 -0.006 0.000 0.222 75 S C 2.366 177.035 174.600 0.114 0.000 1.031 75 S CA 1.108 59.286 58.200 -0.036 0.000 0.993 75 S CB -0.615 62.572 63.200 -0.022 0.000 0.859 75 S HN 0.292 nan 8.310 nan 0.000 0.453 76 A N 1.894 124.799 122.820 0.143 0.000 1.940 76 A HA -0.184 4.133 4.320 -0.006 0.000 0.219 76 A C 2.050 179.745 177.584 0.184 0.000 1.176 76 A CA 1.878 54.026 52.037 0.185 0.000 0.631 76 A CB -1.214 17.836 19.000 0.083 0.000 0.814 76 A HN 0.792 nan 8.150 nan 0.000 0.446 77 N N -0.696 118.084 118.700 0.132 0.000 2.149 77 N HA -0.193 4.543 4.740 -0.006 0.000 0.188 77 N C 2.011 177.683 175.510 0.270 0.000 1.019 77 N CA 1.241 54.417 53.050 0.211 0.000 0.857 77 N CB -0.103 38.501 38.487 0.194 0.000 0.997 77 N HN 0.534 nan 8.380 nan 0.000 0.426 78 R N -0.442 120.009 120.500 -0.083 0.000 2.066 78 R HA -0.116 4.221 4.340 -0.006 0.000 0.232 78 R C 2.047 178.278 176.300 -0.116 0.000 1.131 78 R CA 1.600 57.426 56.100 -0.455 0.000 0.955 78 R CB -0.379 29.354 30.300 -0.945 0.000 0.851 78 R HN 0.376 nan 8.270 nan 0.000 0.432 79 W N 1.977 123.250 121.300 -0.045 0.000 2.342 79 W HA -0.204 4.444 4.660 -0.020 0.000 0.297 79 W C 2.109 178.657 176.519 0.048 0.000 1.213 79 W CA 1.418 58.755 57.345 -0.013 0.000 1.251 79 W CB -0.100 29.331 29.460 -0.050 0.000 1.136 79 W HN 0.297 nan 8.180 nan 0.000 0.526 80 E N -0.810 119.573 120.200 0.306 0.000 2.478 80 E HA -0.179 4.168 4.350 -0.006 0.000 0.198 80 E C 0.829 177.423 176.600 -0.009 0.000 1.046 80 E CA 1.220 57.705 56.400 0.142 0.000 0.870 80 E CB -0.482 29.269 29.700 0.084 0.000 0.818 80 E HN 0.422 nan 8.360 nan 0.000 0.527 81 H N -0.544 118.621 119.070 0.159 0.000 2.622 81 H HA 0.224 4.771 4.556 -0.015 0.000 0.269 81 H C 1.496 176.878 175.328 0.090 0.000 0.977 81 H CA 0.221 56.359 56.048 0.151 0.000 1.179 81 H CB 0.361 30.317 29.762 0.323 0.000 1.458 81 H HN 0.101 nan 8.280 nan 0.000 0.531 82 M N 0.355 120.044 119.600 0.148 0.000 2.149 82 M HA -0.155 4.321 4.480 -0.006 0.000 0.261 82 M C 1.914 178.230 176.300 0.026 0.000 1.064 82 M CA 1.192 56.530 55.300 0.064 0.000 1.102 82 M CB -0.782 31.859 32.600 0.070 0.000 1.369 82 M HN 0.333 nan 8.290 nan 0.000 0.408 83 N N 0.574 119.294 118.700 0.033 0.000 2.084 83 N HA -0.201 4.535 4.740 -0.006 0.000 0.190 83 N C 1.663 177.166 175.510 -0.013 0.000 1.030 83 N CA 1.803 54.852 53.050 -0.001 0.000 0.849 83 N CB -0.085 38.401 38.487 -0.003 0.000 1.012 83 N HN 0.470 nan 8.380 nan 0.000 0.423 84 E N -0.015 120.183 120.200 -0.004 0.000 2.031 84 E HA -0.161 4.185 4.350 -0.006 0.000 0.193 84 E C 2.006 178.601 176.600 -0.009 0.000 0.994 84 E CA 1.290 57.690 56.400 -0.002 0.000 0.800 84 E CB -0.188 29.515 29.700 0.004 0.000 0.752 84 E HN 0.468 nan 8.360 nan 0.000 0.447 85 I N 1.050 121.608 120.570 -0.021 0.000 2.208 85 I HA -0.285 3.882 4.170 -0.006 0.000 0.245 85 I C 2.788 178.845 176.117 -0.101 0.000 1.097 85 I CA 1.239 62.468 61.300 -0.118 0.000 1.363 85 I CB -0.314 37.548 38.000 -0.229 0.000 1.051 85 I HN 0.140 nan 8.210 nan 0.000 0.413 86 K N 0.838 121.183 120.400 -0.092 0.000 2.009 86 K HA -0.186 4.130 4.320 -0.006 0.000 0.210 86 K C 2.305 178.911 176.600 0.010 0.000 1.049 86 K CA 2.014 58.230 56.287 -0.119 0.000 0.929 86 K CB -0.016 32.340 32.500 -0.240 0.000 0.714 86 K HN 0.177 nan 8.250 nan 0.000 0.440 87 S N 1.412 117.111 115.700 -0.002 0.000 2.359 87 S HA -0.136 4.330 4.470 -0.006 0.000 0.224 87 S C 1.931 176.562 174.600 0.052 0.000 1.035 87 S CA 1.296 59.514 58.200 0.031 0.000 1.018 87 S CB -0.301 62.907 63.200 0.014 0.000 0.876 87 S HN 0.246 nan 8.310 nan 0.000 0.448 88 L N 0.987 122.230 121.223 0.034 0.000 2.012 88 L HA -0.149 4.188 4.340 -0.006 0.000 0.210 88 L C 2.311 179.217 176.870 0.060 0.000 1.073 88 L CA 1.255 56.120 54.840 0.041 0.000 0.748 88 L CB -0.650 41.420 42.059 0.019 0.000 0.891 88 L HN 0.292 nan 8.230 nan 0.000 0.431 89 L N -0.808 120.456 121.223 0.068 0.000 2.093 89 L HA -0.210 4.126 4.340 -0.006 0.000 0.208 89 L C 2.515 179.439 176.870 0.091 0.000 1.085 89 L CA 0.945 55.824 54.840 0.066 0.000 0.755 89 L CB -0.426 41.690 42.059 0.095 0.000 0.904 89 L HN 0.246 nan 8.230 nan 0.000 0.435 90 L N -0.190 121.165 121.223 0.220 0.000 2.127 90 L HA -0.237 4.100 4.340 -0.006 0.000 0.211 90 L C 2.473 179.395 176.870 0.086 0.000 1.089 90 L CA 1.431 56.378 54.840 0.179 0.000 0.757 90 L CB -0.348 41.830 42.059 0.198 0.000 0.899 90 L HN 0.196 nan 8.230 nan 0.000 0.434 91 K N -0.635 119.811 120.400 0.077 0.000 2.366 91 K HA 0.039 4.355 4.320 -0.006 0.000 0.198 91 K C 1.237 177.874 176.600 0.062 0.000 1.044 91 K CA 0.697 57.020 56.287 0.061 0.000 0.973 91 K CB 0.131 32.666 32.500 0.057 0.000 0.767 91 K HN 0.423 nan 8.250 nan 0.000 0.475 92 G N 1.166 110.007 108.800 0.068 0.000 2.144 92 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.218 92 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.218 92 G C 0.030 175.044 174.900 0.191 0.000 0.988 92 G CA -0.415 44.745 45.100 0.099 0.000 0.659 92 G HN 0.156 nan 8.290 nan 0.000 0.522 93 I N 0.722 121.388 120.570 0.160 0.000 2.395 93 I HA 0.380 4.546 4.170 -0.006 0.000 0.289 93 I C 0.739 177.031 176.117 0.291 0.000 1.023 93 I CA -0.871 60.556 61.300 0.211 0.000 1.350 93 I CB 0.438 38.513 38.000 0.125 0.000 1.409 93 I HN 0.061 nan 8.210 nan 0.000 0.507 94 W N 5.584 126.897 121.300 0.022 0.000 2.184 94 W HA 0.381 5.037 4.660 -0.007 0.000 0.338 94 W C -0.252 176.295 176.519 0.046 0.000 1.257 94 W CA -0.377 56.992 57.345 0.040 0.000 1.243 94 W CB 0.290 29.786 29.460 0.060 0.000 1.122 94 W HN 0.020 nan 8.180 nan 0.000 0.585 95 V N 3.364 123.428 119.914 0.250 0.000 2.444 95 V HA 0.371 4.488 4.120 -0.006 0.000 0.294 95 V C -0.569 175.715 176.094 0.318 0.000 1.022 95 V CA -1.124 61.288 62.300 0.186 0.000 0.850 95 V CB 1.439 33.210 31.823 -0.087 0.000 0.992 95 V HN 0.222 nan 8.190 nan 0.000 0.426 96 V N 4.392 124.467 119.914 0.269 0.000 2.370 96 V HA 0.430 4.547 4.120 -0.006 0.000 0.283 96 V C -0.184 176.049 176.094 0.232 0.000 1.023 96 V CA -0.390 62.066 62.300 0.261 0.000 0.857 96 V CB 1.522 33.458 31.823 0.189 0.000 0.985 96 V HN 0.983 nan 8.190 nan 0.000 0.443 97 C N 4.633 124.124 119.300 0.319 0.000 2.396 97 C HA 0.540 4.996 4.460 -0.006 0.000 0.321 97 C C -0.474 174.757 174.990 0.403 0.000 1.233 97 C CA -0.676 58.553 59.018 0.351 0.000 1.440 97 C CB 1.067 29.060 27.740 0.422 0.000 2.110 97 C HN 0.933 nan 8.230 nan 0.000 0.473 98 D N 5.300 125.953 120.400 0.422 0.000 2.411 98 D HA 0.439 5.076 4.640 -0.006 0.000 0.225 98 D C -0.097 176.469 176.300 0.443 0.000 1.156 98 D CA 0.494 54.746 54.000 0.419 0.000 0.874 98 D CB 0.099 41.129 40.800 0.383 0.000 1.034 98 D HN 0.784 nan 8.370 nan 0.000 0.502 99 R N 1.204 121.978 120.500 0.457 0.000 0.926 99 R HA -0.213 4.123 4.340 -0.006 0.000 0.433 99 R C -1.462 175.207 176.300 0.614 0.000 1.365 99 R CA 0.039 56.432 56.100 0.487 0.000 1.133 99 R CB -0.984 29.561 30.300 0.409 0.000 3.323 99 R HN 0.562 nan 8.270 nan 0.000 0.520 100 Y N -0.261 120.219 120.300 0.300 0.000 3.129 100 Y HA 0.552 5.100 4.550 -0.004 0.000 0.266 100 Y C 0.661 176.494 175.900 -0.113 0.000 2.052 100 Y CA 0.338 58.483 58.100 0.075 0.000 1.035 100 Y CB 0.064 38.560 38.460 0.060 0.000 2.140 100 Y HN 0.587 nan 8.280 nan 0.000 0.420 101 A N -0.148 122.245 122.820 -0.711 0.000 2.067 101 A HA -0.107 4.209 4.320 -0.006 0.000 0.219 101 A C 1.536 178.973 177.584 -0.246 0.000 1.158 101 A CA 1.813 53.472 52.037 -0.630 0.000 0.661 101 A CB -1.226 17.201 19.000 -0.954 0.000 0.801 101 A HN 0.688 nan 8.150 nan 0.000 0.452 102 Y N 0.116 120.483 120.300 0.112 0.000 2.181 102 Y HA -0.150 4.398 4.550 -0.003 0.000 0.288 102 Y C 2.935 179.027 175.900 0.320 0.000 1.146 102 Y CA 1.122 59.274 58.100 0.087 0.000 1.164 102 Y CB -0.949 37.539 38.460 0.047 0.000 0.982 102 Y HN 0.208 nan 8.280 nan 0.000 0.515 103 S N 0.264 116.251 115.700 0.478 0.000 2.372 103 S HA -0.251 4.215 4.470 -0.006 0.000 0.227 103 S C 2.483 177.189 174.600 0.178 0.000 1.044 103 S CA 1.474 59.896 58.200 0.370 0.000 1.050 103 S CB -1.183 62.139 63.200 0.202 0.000 0.901 103 S HN 0.704 nan 8.310 nan 0.000 0.447 104 G N 1.081 109.906 108.800 0.042 0.000 2.491 104 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.218 104 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.218 104 G C 1.460 176.497 174.900 0.227 0.000 1.180 104 G CA 1.374 46.473 45.100 -0.001 0.000 0.774 104 G HN 0.456 nan 8.290 nan 0.000 0.562 105 V N 1.268 121.350 119.914 0.280 0.000 2.379 105 V HA -0.013 4.104 4.120 -0.006 0.000 0.245 105 V C 3.278 179.482 176.094 0.184 0.000 1.044 105 V CA 1.933 64.396 62.300 0.272 0.000 1.036 105 V CB -0.772 31.245 31.823 0.323 0.000 0.664 105 V HN 0.494 nan 8.190 nan 0.000 0.453 106 A N -1.166 121.753 122.820 0.166 0.000 1.898 106 A HA -0.185 4.132 4.320 -0.006 0.000 0.216 106 A C 2.090 179.552 177.584 -0.203 0.000 1.181 106 A CA 1.651 53.622 52.037 -0.111 0.000 0.620 106 A CB -0.704 17.857 19.000 -0.731 0.000 0.819 106 A HN 0.554 nan 8.150 nan 0.000 0.442 107 Y N 0.288 120.461 120.300 -0.212 0.000 2.184 107 Y HA -0.142 4.407 4.550 -0.002 0.000 0.290 107 Y C 3.098 178.880 175.900 -0.196 0.000 1.129 107 Y CA 1.741 59.667 58.100 -0.290 0.000 1.144 107 Y CB -0.166 38.077 38.460 -0.363 0.000 0.995 107 Y HN 0.278 nan 8.280 nan 0.000 0.513 108 S N -0.574 115.201 115.700 0.125 0.000 2.368 108 S HA -0.188 4.278 4.470 -0.006 0.000 0.224 108 S C 2.199 176.835 174.600 0.059 0.000 1.029 108 S CA 1.456 59.753 58.200 0.162 0.000 0.988 108 S CB -0.542 62.851 63.200 0.322 0.000 0.838 108 S HN 0.601 nan 8.310 nan 0.000 0.462 109 S N 1.069 116.787 115.700 0.029 0.000 2.436 109 S HA 0.078 4.544 4.470 -0.006 0.000 0.228 109 S C 1.919 176.515 174.600 -0.007 0.000 1.014 109 S CA 0.905 59.112 58.200 0.011 0.000 0.950 109 S CB -0.588 62.630 63.200 0.030 0.000 0.784 109 S HN 0.479 nan 8.310 nan 0.000 0.504 110 G N 1.046 109.811 108.800 -0.058 0.000 2.447 110 G HA2 0.369 4.325 3.960 -0.006 0.000 0.211 110 G HA3 0.369 4.325 3.960 -0.006 0.000 0.211 110 G C 1.597 176.455 174.900 -0.070 0.000 1.184 110 G CA 0.413 45.460 45.100 -0.089 0.000 0.813 110 G HN 0.689 nan 8.290 nan 0.000 0.540 111 A N 0.179 122.934 122.820 -0.109 0.000 1.935 111 A HA 0.350 4.666 4.320 -0.006 0.000 0.214 111 A C 2.140 179.772 177.584 0.079 0.000 1.178 111 A CA 0.702 52.717 52.037 -0.037 0.000 0.640 111 A CB -0.190 18.698 19.000 -0.187 0.000 0.825 111 A HN 0.301 nan 8.150 nan 0.000 0.447 112 L N -1.120 120.154 121.223 0.086 0.000 2.640 112 L HA 0.144 4.481 4.340 -0.006 0.000 0.230 112 L C 0.010 176.914 176.870 0.057 0.000 1.123 112 L CA -0.150 54.766 54.840 0.126 0.000 0.900 112 L CB -0.187 41.986 42.059 0.189 0.000 1.146 112 L HN 0.317 nan 8.230 nan 0.000 0.484 113 N N 1.021 119.736 118.700 0.026 0.000 2.725 113 N HA -0.173 4.564 4.740 -0.006 0.000 0.249 113 N C -0.148 175.346 175.510 -0.027 0.000 1.103 113 N CA 0.795 53.844 53.050 -0.000 0.000 0.707 113 N CB -1.417 37.070 38.487 -0.001 0.000 1.043 113 N HN 0.318 nan 8.380 nan 0.000 0.553 114 L N 0.523 121.729 121.223 -0.028 0.000 2.436 114 L HA 0.181 4.518 4.340 -0.006 0.000 0.265 114 L C 1.470 178.310 176.870 -0.050 0.000 1.168 114 L CA -0.391 54.406 54.840 -0.073 0.000 0.815 114 L CB 0.472 42.489 42.059 -0.071 0.000 1.109 114 L HN 0.156 nan 8.230 nan 0.000 0.462 115 N N 2.394 121.058 118.700 -0.059 0.000 2.454 115 N HA -0.085 4.651 4.740 -0.006 0.000 0.260 115 N C 0.742 176.245 175.510 -0.011 0.000 1.218 115 N CA 0.177 53.210 53.050 -0.028 0.000 0.904 115 N CB 0.917 39.399 38.487 -0.008 0.000 1.065 115 N HN 0.654 nan 8.380 nan 0.000 0.462 116 K N 2.951 123.290 120.400 -0.102 0.000 2.057 116 K HA -0.122 4.194 4.320 -0.006 0.000 0.207 116 K C 1.193 177.679 176.600 -0.191 0.000 1.049 116 K CA 1.557 57.714 56.287 -0.218 0.000 0.931 116 K CB -0.147 32.072 32.500 -0.469 0.000 0.714 116 K HN 0.574 nan 8.250 nan 0.000 0.440 117 T N 0.311 114.781 114.554 -0.139 0.000 2.746 117 T HA -0.182 4.164 4.350 -0.006 0.000 0.267 117 T C 1.209 175.894 174.700 -0.025 0.000 1.039 117 T CA 1.565 63.598 62.100 -0.112 0.000 1.142 117 T CB -0.423 68.402 68.868 -0.070 0.000 0.866 117 T HN 0.518 nan 8.240 nan 0.000 0.444 118 W N 1.002 122.231 121.300 -0.118 0.000 2.338 118 W HA -0.215 4.436 4.660 -0.014 0.000 0.304 118 W C 2.394 178.858 176.519 -0.090 0.000 1.212 118 W CA 0.647 57.941 57.345 -0.085 0.000 1.264 118 W CB -0.677 28.727 29.460 -0.094 0.000 1.142 118 W HN 0.207 nan 8.180 nan 0.000 0.512 119 C N 0.051 119.384 119.300 0.055 0.000 2.425 119 C HA -0.195 4.261 4.460 -0.006 0.000 0.277 119 C C 2.707 177.755 174.990 0.096 0.000 1.280 119 C CA 1.395 60.348 59.018 -0.108 0.000 1.744 119 C CB -1.362 26.318 27.740 -0.101 0.000 1.989 119 C HN 0.393 nan 8.230 nan 0.000 0.491 120 M N 0.721 120.296 119.600 -0.042 0.000 2.200 120 M HA -0.082 4.395 4.480 -0.006 0.000 0.265 120 M C 1.966 178.395 176.300 0.215 0.000 1.066 120 M CA 1.202 56.494 55.300 -0.013 0.000 1.127 120 M CB -0.574 31.686 32.600 -0.566 0.000 1.379 120 M HN 0.394 nan 8.290 nan 0.000 0.420 121 N N 0.738 119.444 118.700 0.010 0.000 2.037 121 N HA -0.154 4.582 4.740 -0.006 0.000 0.196 121 N C -0.909 174.648 175.510 0.078 0.000 1.034 121 N CA 1.696 54.759 53.050 0.022 0.000 0.861 121 N CB -1.920 36.482 38.487 -0.142 0.000 1.039 121 N HN 0.341 nan 8.380 nan 0.000 0.427 122 P HA -0.020 nan 4.420 nan 0.000 0.223 122 P C 0.293 177.761 177.300 0.279 0.000 1.151 122 P CA 1.144 64.283 63.100 0.066 0.000 0.787 122 P CB 0.108 31.797 31.700 -0.019 0.000 0.788 123 D N -0.646 119.889 120.400 0.224 0.000 2.347 123 D HA -0.037 4.600 4.640 -0.006 0.000 0.213 123 D C 1.100 177.342 176.300 -0.097 0.000 0.985 123 D CA 0.313 54.322 54.000 0.016 0.000 0.879 123 D CB -0.269 40.465 40.800 -0.110 0.000 0.919 123 D HN 0.298 nan 8.370 nan 0.000 0.526 124 Q N 0.148 120.053 119.800 0.175 0.000 2.269 124 Q HA 0.129 4.465 4.340 -0.006 0.000 0.300 124 Q C 0.895 177.005 176.000 0.182 0.000 1.070 124 Q CA 1.118 56.989 55.803 0.112 0.000 0.957 124 Q CB 0.236 29.142 28.738 0.279 0.000 1.131 124 Q HN 0.357 nan 8.270 nan 0.000 0.377 125 G N 3.213 112.058 108.800 0.075 0.000 2.232 125 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.226 125 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.226 125 G C 0.103 175.062 174.900 0.099 0.000 0.996 125 G CA 0.005 45.228 45.100 0.205 0.000 0.626 125 G HN 0.570 nan 8.290 nan 0.000 0.509 126 L N 1.385 122.401 121.223 -0.345 0.000 2.467 126 L HA 0.357 4.694 4.340 -0.006 0.000 0.270 126 L C 1.416 178.245 176.870 -0.067 0.000 1.205 126 L CA -0.481 54.011 54.840 -0.580 0.000 0.828 126 L CB 0.449 42.004 42.059 -0.841 0.000 1.101 126 L HN 0.139 nan 8.230 nan 0.000 0.479 127 I N 2.341 122.936 120.570 0.041 0.000 2.710 127 I HA -0.035 4.132 4.170 -0.006 0.000 0.286 127 I C 0.630 176.816 176.117 0.115 0.000 1.181 127 I CA 0.339 61.663 61.300 0.040 0.000 1.430 127 I CB 0.266 38.303 38.000 0.063 0.000 1.367 127 I HN 0.518 nan 8.210 nan 0.000 0.577 128 K N 8.664 129.018 120.400 -0.076 0.000 2.234 128 K HA 0.361 4.677 4.320 -0.006 0.000 0.282 128 K C -2.331 174.179 176.600 -0.149 0.000 1.039 128 K CA -1.551 54.656 56.287 -0.134 0.000 0.928 128 K CB 0.943 33.325 32.500 -0.196 0.000 1.039 128 K HN 0.224 nan 8.250 nan 0.000 0.470 129 P HA 0.069 nan 4.420 nan 0.000 0.274 129 P C -0.398 176.661 177.300 -0.402 0.000 1.256 129 P CA -0.204 62.454 63.100 -0.736 0.000 0.795 129 P CB 0.702 31.659 31.700 -1.238 0.000 1.038 130 D N -1.036 119.160 120.400 -0.340 0.000 2.194 130 D HA 0.018 4.654 4.640 -0.006 0.000 0.204 130 D C 0.460 176.594 176.300 -0.277 0.000 0.964 130 D CA 1.308 55.148 54.000 -0.265 0.000 0.846 130 D CB 0.403 41.043 40.800 -0.267 0.000 0.962 130 D HN 0.105 nan 8.370 nan 0.000 0.490 131 V N 0.065 119.743 119.914 -0.393 0.000 3.077 131 V HA 0.319 4.435 4.120 -0.006 0.000 0.299 131 V C -1.819 173.884 176.094 -0.651 0.000 1.276 131 V CA -0.706 61.300 62.300 -0.490 0.000 0.993 131 V CB 2.553 33.999 31.823 -0.628 0.000 1.076 131 V HN -0.239 nan 8.190 nan 0.000 0.434 132 V N 6.078 125.583 119.914 -0.681 0.000 2.444 132 V HA 0.557 4.673 4.120 -0.006 0.000 0.294 132 V C -0.810 174.695 176.094 -0.982 0.000 1.022 132 V CA -0.429 61.406 62.300 -0.774 0.000 0.850 132 V CB 1.465 32.859 31.823 -0.715 0.000 0.992 132 V HN 0.691 nan 8.190 nan 0.000 0.426 133 F N 4.491 124.024 119.950 -0.696 0.000 2.411 133 F HA 0.419 4.942 4.527 -0.007 0.000 0.355 133 F C -0.173 175.308 175.800 -0.532 0.000 1.117 133 F CA -0.624 57.012 58.000 -0.607 0.000 1.139 133 F CB 0.752 39.338 39.000 -0.690 0.000 1.120 133 F HN 0.527 nan 8.300 nan 0.000 0.493 134 Y N 5.038 124.994 120.300 -0.572 0.000 2.385 134 Y HA 0.482 5.027 4.550 -0.007 0.000 0.341 134 Y C -0.757 175.031 175.900 -0.185 0.000 0.965 134 Y CA -1.274 56.498 58.100 -0.547 0.000 1.180 134 Y CB 0.597 38.519 38.460 -0.896 0.000 1.139 134 Y HN 0.428 nan 8.280 nan 0.000 0.502 135 L N 7.084 128.017 121.223 -0.483 0.000 2.385 135 L HA 0.176 4.513 4.340 -0.006 0.000 0.285 135 L C 0.241 176.735 176.870 -0.627 0.000 1.125 135 L CA -0.224 54.413 54.840 -0.339 0.000 0.890 135 L CB -0.145 41.844 42.059 -0.118 0.000 1.251 135 L HN 0.640 nan 8.230 nan 0.000 0.445 136 N N 3.902 122.288 118.700 -0.525 0.000 2.411 136 N HA 0.262 4.999 4.740 -0.006 0.000 0.259 136 N C -0.852 174.558 175.510 -0.167 0.000 1.103 136 N CA -0.135 52.687 53.050 -0.380 0.000 0.954 136 N CB 1.284 39.750 38.487 -0.035 0.000 1.085 136 N HN 0.331 nan 8.380 nan 0.000 0.485 137 V N 2.163 122.036 119.914 -0.070 0.000 2.823 137 V HA 0.712 4.828 4.120 -0.006 0.000 0.312 137 V C -2.633 173.459 176.094 -0.003 0.000 1.072 137 V CA -2.385 59.846 62.300 -0.116 0.000 0.937 137 V CB 1.719 33.500 31.823 -0.069 0.000 1.013 137 V HN 0.395 nan 8.190 nan 0.000 0.430 138 P HA 0.249 nan 4.420 nan 0.000 0.269 138 P C -2.153 175.051 177.300 -0.160 0.000 1.217 138 P CA -1.091 61.837 63.100 -0.287 0.000 0.783 138 P CB 0.060 31.668 31.700 -0.153 0.000 0.898 139 P HA -0.138 nan 4.420 nan 0.000 0.225 139 P C 0.632 177.954 177.300 0.037 0.000 1.148 139 P CA 1.447 64.523 63.100 -0.041 0.000 0.779 139 P CB -0.229 31.440 31.700 -0.052 0.000 0.780 140 N N -1.538 117.163 118.700 0.002 0.000 2.299 140 N HA -0.102 4.635 4.740 -0.006 0.000 0.187 140 N C 1.671 177.167 175.510 -0.024 0.000 1.099 140 N CA -0.059 52.986 53.050 -0.007 0.000 0.867 140 N CB -0.911 37.567 38.487 -0.015 0.000 0.974 140 N HN 0.147 nan 8.380 nan 0.000 0.477 141 Y N 2.109 122.354 120.300 -0.091 0.000 2.200 141 Y HA 0.096 4.642 4.550 -0.007 0.000 0.290 141 Y C 2.320 178.153 175.900 -0.112 0.000 1.137 141 Y CA 1.875 59.923 58.100 -0.087 0.000 1.163 141 Y CB -0.235 38.189 38.460 -0.060 0.000 0.988 141 Y HN 0.145 nan 8.280 nan 0.000 0.518 142 A N 0.672 123.401 122.820 -0.152 0.000 2.275 142 A HA 0.008 4.324 4.320 -0.006 0.000 0.212 142 A C 1.913 179.191 177.584 -0.510 0.000 1.201 142 A CA 0.392 52.275 52.037 -0.257 0.000 0.843 142 A CB -0.797 18.256 19.000 0.088 0.000 0.873 142 A HN 0.748 nan 8.150 nan 0.000 0.492 143 Q N -0.103 119.248 119.800 -0.749 0.000 2.364 143 Q HA -0.127 4.209 4.340 -0.006 0.000 0.209 143 Q C 0.425 176.057 176.000 -0.615 0.000 0.977 143 Q CA 1.358 56.417 55.803 -1.240 0.000 0.885 143 Q CB -0.387 27.888 28.738 -0.771 0.000 0.941 143 Q HN 0.492 nan 8.270 nan 0.000 0.464 144 N N 0.565 119.034 118.700 -0.386 0.000 2.280 144 N HA 0.079 4.815 4.740 -0.006 0.000 0.192 144 N C -0.216 175.212 175.510 -0.137 0.000 1.109 144 N CA 0.145 53.066 53.050 -0.214 0.000 0.855 144 N CB 0.340 38.714 38.487 -0.189 0.000 0.974 144 N HN 0.233 nan 8.380 nan 0.000 0.482 145 R N 0.857 121.283 120.500 -0.124 0.000 2.560 145 R HA 0.150 4.486 4.340 -0.006 0.000 0.270 145 R C 1.566 177.888 176.300 0.037 0.000 1.074 145 R CA -0.071 56.005 56.100 -0.039 0.000 1.140 145 R CB 0.610 30.897 30.300 -0.021 0.000 1.073 145 R HN 0.081 nan 8.270 nan 0.000 0.527 146 S N 1.516 117.234 115.700 0.029 0.000 2.433 146 S HA -0.265 4.201 4.470 -0.006 0.000 0.283 146 S C 0.888 175.529 174.600 0.067 0.000 1.059 146 S CA 1.935 60.157 58.200 0.036 0.000 1.483 146 S CB -0.427 62.786 63.200 0.022 0.000 1.307 146 S HN 0.664 nan 8.310 nan 0.000 0.447 147 D N 0.413 120.859 120.400 0.077 0.000 2.325 147 D HA 0.175 4.811 4.640 -0.006 0.000 0.234 147 D C -0.018 176.350 176.300 0.114 0.000 1.122 147 D CA -0.112 53.933 54.000 0.075 0.000 0.850 147 D CB -0.698 40.128 40.800 0.043 0.000 0.921 147 D HN 0.631 nan 8.370 nan 0.000 0.513 148 Y N 0.954 121.268 120.300 0.024 0.000 2.721 148 Y HA 0.160 4.709 4.550 -0.003 0.000 0.329 148 Y C 1.591 177.515 175.900 0.040 0.000 1.211 148 Y CA 1.401 59.525 58.100 0.041 0.000 1.512 148 Y CB 0.436 38.918 38.460 0.035 0.000 1.249 148 Y HN 0.237 nan 8.280 nan 0.000 0.549 149 G N 4.138 112.759 108.800 -0.298 0.000 2.201 149 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.212 149 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.212 149 G C 0.904 175.751 174.900 -0.089 0.000 0.994 149 G CA 0.195 45.192 45.100 -0.172 0.000 0.644 149 G HN 0.557 nan 8.290 nan 0.000 0.508 150 E N 0.811 120.972 120.200 -0.067 0.000 2.150 150 E HA 0.039 4.385 4.350 -0.006 0.000 0.193 150 E C 1.240 177.804 176.600 -0.061 0.000 0.985 150 E CA 1.098 57.473 56.400 -0.041 0.000 0.814 150 E CB 0.098 29.789 29.700 -0.016 0.000 0.752 150 E HN 0.801 nan 8.360 nan 0.000 0.466 151 E N -0.623 119.528 120.200 -0.083 0.000 2.299 151 E HA 0.258 4.604 4.350 -0.006 0.000 0.260 151 E C 1.042 177.564 176.600 -0.130 0.000 0.944 151 E CA -0.507 55.839 56.400 -0.090 0.000 0.815 151 E CB 1.802 31.477 29.700 -0.042 0.000 1.252 151 E HN -0.107 nan 8.360 nan 0.000 0.418 152 I N 0.601 121.034 120.570 -0.229 0.000 2.264 152 I HA -0.295 3.871 4.170 -0.006 0.000 0.248 152 I C 0.954 176.961 176.117 -0.184 0.000 1.111 152 I CA 1.548 62.649 61.300 -0.331 0.000 1.382 152 I CB 0.154 37.758 38.000 -0.660 0.000 1.060 152 I HN 0.531 nan 8.210 nan 0.000 0.418 153 Y N 0.913 121.257 120.300 0.074 0.000 2.490 153 Y HA 0.137 4.682 4.550 -0.008 0.000 0.281 153 Y C 0.878 176.818 175.900 0.066 0.000 1.174 153 Y CA -0.152 58.035 58.100 0.144 0.000 1.295 153 Y CB -0.367 38.299 38.460 0.343 0.000 1.062 153 Y HN 0.208 nan 8.280 nan 0.000 0.522 154 E N 1.330 121.552 120.200 0.037 0.000 2.261 154 E HA 0.142 4.488 4.350 -0.006 0.000 0.308 154 E C -0.360 176.098 176.600 -0.237 0.000 1.400 154 E CA -0.004 56.215 56.400 -0.301 0.000 1.542 154 E CB -0.142 29.191 29.700 -0.612 0.000 1.369 154 E HN 0.265 nan 8.360 nan 0.000 0.493 155 K N 0.298 120.727 120.400 0.048 0.000 2.371 155 K HA 0.238 4.554 4.320 -0.006 0.000 0.251 155 K C 0.817 177.563 176.600 0.244 0.000 0.934 155 K CA -0.607 55.775 56.287 0.159 0.000 0.798 155 K CB 2.330 34.902 32.500 0.120 0.000 1.204 155 K HN -0.078 nan 8.250 nan 0.000 0.427 156 V N 2.214 122.293 119.914 0.275 0.000 2.392 156 V HA -0.277 3.839 4.120 -0.006 0.000 0.249 156 V C 2.109 178.290 176.094 0.145 0.000 1.059 156 V CA 1.931 64.359 62.300 0.214 0.000 1.051 156 V CB -0.487 31.419 31.823 0.137 0.000 0.658 156 V HN 0.807 nan 8.190 nan 0.000 0.455 157 E N -0.125 120.148 120.200 0.121 0.000 2.150 157 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 157 E C 2.035 178.694 176.600 0.100 0.000 0.985 157 E CA 1.791 58.247 56.400 0.094 0.000 0.814 157 E CB -1.008 28.738 29.700 0.078 0.000 0.752 157 E HN 0.595 nan 8.360 nan 0.000 0.466 158 T N 1.851 116.480 114.554 0.124 0.000 2.812 158 T HA -0.083 4.264 4.350 -0.006 0.000 0.264 158 T C 1.851 176.610 174.700 0.098 0.000 1.042 158 T CA 1.012 63.183 62.100 0.119 0.000 1.140 158 T CB -0.049 68.929 68.868 0.183 0.000 0.870 158 T HN 0.097 nan 8.240 nan 0.000 0.445 159 Q N 1.415 121.306 119.800 0.152 0.000 2.135 159 Q HA -0.068 4.268 4.340 -0.006 0.000 0.204 159 Q C 2.265 178.363 176.000 0.164 0.000 0.981 159 Q CA 1.219 57.126 55.803 0.173 0.000 0.856 159 Q CB -0.289 28.603 28.738 0.257 0.000 0.902 159 Q HN 0.538 nan 8.270 nan 0.000 0.425 160 K N 0.896 121.374 120.400 0.130 0.000 2.063 160 K HA -0.153 4.163 4.320 -0.006 0.000 0.208 160 K C 2.125 178.804 176.600 0.132 0.000 1.048 160 K CA 1.273 57.634 56.287 0.122 0.000 0.928 160 K CB -0.046 32.500 32.500 0.078 0.000 0.713 160 K HN 0.159 nan 8.250 nan 0.000 0.442 161 K N 0.483 120.926 120.400 0.073 0.000 2.097 161 K HA -0.070 4.247 4.320 -0.006 0.000 0.205 161 K C 2.080 178.672 176.600 -0.013 0.000 1.050 161 K CA 1.142 57.445 56.287 0.027 0.000 0.938 161 K CB -0.087 32.413 32.500 -0.000 0.000 0.718 161 K HN 0.118 nan 8.250 nan 0.000 0.442 162 I N -0.045 120.497 120.570 -0.047 0.000 2.439 162 I HA -0.232 3.935 4.170 -0.006 0.000 0.251 162 I C 2.232 178.371 176.117 0.037 0.000 1.139 162 I CA 0.751 61.937 61.300 -0.189 0.000 1.438 162 I CB -0.207 37.506 38.000 -0.478 0.000 1.085 162 I HN 0.084 nan 8.210 nan 0.000 0.427 163 Y N 2.297 122.651 120.300 0.091 0.000 2.151 163 Y HA -0.304 4.242 4.550 -0.007 0.000 0.284 163 Y C 2.502 178.475 175.900 0.121 0.000 1.166 163 Y CA 1.777 60.003 58.100 0.210 0.000 1.163 163 Y CB -0.042 38.515 38.460 0.162 0.000 0.974 163 Y HN 0.149 nan 8.280 nan 0.000 0.511 164 E N -0.897 119.343 120.200 0.067 0.000 2.152 164 E HA -0.134 4.212 4.350 -0.006 0.000 0.192 164 E C 2.192 178.637 176.600 -0.258 0.000 0.983 164 E CA 1.726 58.070 56.400 -0.093 0.000 0.818 164 E CB -0.753 28.923 29.700 -0.039 0.000 0.758 164 E HN 0.676 nan 8.360 nan 0.000 0.467 165 T N -1.981 112.427 114.554 -0.243 0.000 3.067 165 T HA -0.052 4.294 4.350 -0.006 0.000 0.261 165 T C 1.743 176.250 174.700 -0.321 0.000 1.110 165 T CA 0.168 62.027 62.100 -0.402 0.000 1.113 165 T CB -0.376 68.370 68.868 -0.203 0.000 0.917 165 T HN -0.028 nan 8.240 nan 0.000 0.499 166 Y N 2.332 122.507 120.300 -0.208 0.000 2.403 166 Y HA 0.130 4.677 4.550 -0.005 0.000 0.291 166 Y C 2.249 177.875 175.900 -0.457 0.000 1.143 166 Y CA 0.292 58.287 58.100 -0.174 0.000 1.257 166 Y CB -0.317 38.066 38.460 -0.129 0.000 0.984 166 Y HN 0.266 nan 8.280 nan 0.000 0.550 167 K N -1.009 119.181 120.400 -0.351 0.000 2.442 167 K HA -0.143 4.173 4.320 -0.006 0.000 0.198 167 K C 1.400 177.714 176.600 -0.477 0.000 1.042 167 K CA 0.609 56.641 56.287 -0.426 0.000 0.958 167 K CB -0.168 32.132 32.500 -0.333 0.000 0.766 167 K HN 0.393 nan 8.250 nan 0.000 0.474 168 H N -0.648 118.100 119.070 -0.537 0.000 2.489 168 H HA -0.123 4.430 4.556 -0.006 0.000 0.295 168 H C 0.861 175.583 175.328 -1.010 0.000 1.082 168 H CA 1.156 56.739 56.048 -0.774 0.000 1.295 168 H CB 0.056 29.214 29.762 -1.007 0.000 1.380 168 H HN 0.200 nan 8.280 nan 0.000 0.548 169 F N -1.287 118.337 119.950 -0.543 0.000 2.682 169 F HA 0.367 4.890 4.527 -0.007 0.000 0.308 169 F C 2.103 177.169 175.800 -1.223 0.000 1.093 169 F CA 0.118 57.601 58.000 -0.862 0.000 1.244 169 F CB 0.103 38.296 39.000 -1.346 0.000 1.052 169 F HN -0.000 nan 8.300 nan 0.000 0.573 170 A N -0.686 121.605 122.820 -0.881 0.000 2.067 170 A HA -0.133 4.183 4.320 -0.006 0.000 0.219 170 A C 1.536 178.684 177.584 -0.728 0.000 1.158 170 A CA 1.420 52.928 52.037 -0.882 0.000 0.661 170 A CB -0.724 17.896 19.000 -0.633 0.000 0.801 170 A HN 0.441 nan 8.150 nan 0.000 0.452 171 H N -0.350 118.539 119.070 -0.301 0.000 2.592 171 H HA 0.174 4.726 4.556 -0.006 0.000 0.279 171 H C -0.354 174.862 175.328 -0.187 0.000 1.089 171 H CA -0.259 55.682 56.048 -0.178 0.000 1.150 171 H CB 0.367 30.042 29.762 -0.145 0.000 1.575 171 H HN 0.476 nan 8.280 nan 0.000 0.547 172 E N 1.754 121.809 120.200 -0.242 0.000 2.366 172 E HA -0.028 4.319 4.350 -0.006 0.000 0.266 172 E C 0.751 177.140 176.600 -0.352 0.000 1.051 172 E CA -0.089 56.092 56.400 -0.366 0.000 0.884 172 E CB 1.173 30.397 29.700 -0.793 0.000 1.006 172 E HN 0.416 nan 8.360 nan 0.000 0.417 173 D N 1.253 121.503 120.400 -0.250 0.000 2.178 173 D HA -0.229 4.407 4.640 -0.006 0.000 0.202 173 D C 1.598 177.830 176.300 -0.114 0.000 0.974 173 D CA 1.296 55.226 54.000 -0.117 0.000 0.841 173 D CB -0.661 40.127 40.800 -0.021 0.000 0.953 173 D HN 0.656 nan 8.370 nan 0.000 0.478 174 Y N -2.446 117.867 120.300 0.021 0.000 2.583 174 Y HA 0.148 4.695 4.550 -0.005 0.000 0.293 174 Y C 0.734 176.570 175.900 -0.106 0.000 1.157 174 Y CA -1.065 56.992 58.100 -0.071 0.000 1.315 174 Y CB -0.562 37.854 38.460 -0.074 0.000 1.021 174 Y HN -0.051 nan 8.280 nan 0.000 0.536 175 W N 3.024 124.066 121.300 -0.430 0.000 2.335 175 W HA 0.515 5.170 4.660 -0.009 0.000 0.307 175 W C -1.571 174.804 176.519 -0.241 0.000 1.117 175 W CA -1.322 55.829 57.345 -0.322 0.000 1.228 175 W CB 0.827 30.055 29.460 -0.386 0.000 1.240 175 W HN -0.144 nan 8.180 nan 0.000 0.468 176 I N 6.810 127.135 120.570 -0.408 0.000 2.359 176 I HA 0.040 4.206 4.170 -0.006 0.000 0.284 176 I C 0.631 176.651 176.117 -0.161 0.000 1.018 176 I CA -0.501 60.669 61.300 -0.217 0.000 1.173 176 I CB 0.876 38.738 38.000 -0.229 0.000 1.326 176 I HN 0.343 nan 8.210 nan 0.000 0.462 177 N N 7.594 126.294 118.700 0.001 0.000 2.468 177 N HA 0.133 4.869 4.740 -0.006 0.000 0.265 177 N C -0.981 174.561 175.510 0.055 0.000 1.199 177 N CA 0.217 53.324 53.050 0.096 0.000 0.928 177 N CB 0.812 39.403 38.487 0.173 0.000 1.059 177 N HN 0.382 nan 8.380 nan 0.000 0.467 178 I N 2.555 123.138 120.570 0.022 0.000 2.436 178 I HA 0.094 4.260 4.170 -0.006 0.000 0.289 178 I C -0.050 176.037 176.117 -0.050 0.000 1.010 178 I CA -0.819 60.476 61.300 -0.009 0.000 1.098 178 I CB 1.399 39.391 38.000 -0.013 0.000 1.266 178 I HN 0.472 nan 8.210 nan 0.000 0.434 179 D N 5.656 126.029 120.400 -0.044 0.000 2.342 179 D HA 0.250 4.886 4.640 -0.006 0.000 0.260 179 D C 0.601 176.837 176.300 -0.106 0.000 1.278 179 D CA 0.100 54.056 54.000 -0.072 0.000 0.910 179 D CB 1.079 41.846 40.800 -0.055 0.000 1.079 179 D HN 0.639 nan 8.370 nan 0.000 0.496 180 A N 3.014 125.742 122.820 -0.154 0.000 2.460 180 A HA 0.104 4.420 4.320 -0.006 0.000 0.258 180 A C 1.312 178.770 177.584 -0.209 0.000 1.300 180 A CA 0.047 51.999 52.037 -0.142 0.000 0.913 180 A CB -0.250 18.675 19.000 -0.124 0.000 1.031 180 A HN 0.535 nan 8.150 nan 0.000 0.512 181 T N -2.438 111.922 114.554 -0.323 0.000 3.278 181 T HA 0.351 4.697 4.350 -0.006 0.000 0.251 181 T C 0.596 175.227 174.700 -0.114 0.000 1.039 181 T CA -0.333 61.485 62.100 -0.470 0.000 0.935 181 T CB -0.246 68.245 68.868 -0.629 0.000 1.034 181 T HN 0.417 nan 8.240 nan 0.000 0.575 182 R N 0.429 120.894 120.500 -0.059 0.000 2.893 182 R HA 0.579 4.916 4.340 -0.006 0.000 0.245 182 R C -0.167 176.142 176.300 0.015 0.000 1.192 182 R CA -1.104 54.988 56.100 -0.013 0.000 1.077 182 R CB 1.041 31.323 30.300 -0.030 0.000 1.253 182 R HN 0.157 nan 8.270 nan 0.000 0.505 183 K N 0.703 121.110 120.400 0.011 0.000 2.414 183 K HA -0.008 4.308 4.320 -0.006 0.000 0.272 183 K C 1.325 177.927 176.600 0.003 0.000 0.993 183 K CA 0.091 56.385 56.287 0.011 0.000 0.964 183 K CB 0.429 32.931 32.500 0.004 0.000 0.925 183 K HN 0.436 nan 8.250 nan 0.000 0.487 184 I N 2.157 122.727 120.570 0.000 0.000 2.151 184 I HA -0.347 3.820 4.170 -0.006 0.000 0.243 184 I C 1.662 177.782 176.117 0.004 0.000 1.080 184 I CA 1.597 62.890 61.300 -0.011 0.000 1.339 184 I CB -0.132 37.851 38.000 -0.028 0.000 1.039 184 I HN 0.633 nan 8.210 nan 0.000 0.409 185 E N 0.594 120.799 120.200 0.007 0.000 2.150 185 E HA -0.195 4.152 4.350 -0.006 0.000 0.193 185 E C 1.739 178.357 176.600 0.030 0.000 0.985 185 E CA 1.056 57.477 56.400 0.035 0.000 0.814 185 E CB -0.220 29.492 29.700 0.021 0.000 0.752 185 E HN 0.436 nan 8.360 nan 0.000 0.466 186 D N 0.218 120.620 120.400 0.002 0.000 2.117 186 D HA -0.086 4.551 4.640 -0.006 0.000 0.198 186 D C 1.979 178.258 176.300 -0.036 0.000 0.982 186 D CA 0.748 54.737 54.000 -0.019 0.000 0.828 186 D CB -0.167 40.621 40.800 -0.020 0.000 0.967 186 D HN 0.187 nan 8.370 nan 0.000 0.464 187 I N 0.490 121.045 120.570 -0.026 0.000 2.127 187 I HA -0.321 3.845 4.170 -0.006 0.000 0.241 187 I C 2.449 178.533 176.117 -0.055 0.000 1.075 187 I CA 1.282 62.556 61.300 -0.043 0.000 1.334 187 I CB -0.325 37.656 38.000 -0.032 0.000 1.040 187 I HN 0.068 nan 8.210 nan 0.000 0.405 188 H N 1.585 120.582 119.070 -0.123 0.000 2.352 188 H HA -0.164 4.388 4.556 -0.006 0.000 0.299 188 H C 2.009 177.224 175.328 -0.189 0.000 1.097 188 H CA 1.962 57.916 56.048 -0.156 0.000 1.311 188 H CB -0.136 29.551 29.762 -0.126 0.000 1.377 188 H HN 0.238 nan 8.280 nan 0.000 0.504 189 N N 0.512 119.068 118.700 -0.239 0.000 2.166 189 N HA -0.130 4.607 4.740 -0.006 0.000 0.186 189 N C 1.337 176.681 175.510 -0.278 0.000 1.019 189 N CA 1.347 54.218 53.050 -0.298 0.000 0.856 189 N CB -0.322 38.078 38.487 -0.145 0.000 0.993 189 N HN 0.496 nan 8.380 nan 0.000 0.426 190 D N 0.740 121.016 120.400 -0.208 0.000 2.117 190 D HA -0.024 4.612 4.640 -0.006 0.000 0.197 190 D C 2.103 178.253 176.300 -0.250 0.000 0.987 190 D CA 0.460 54.356 54.000 -0.173 0.000 0.829 190 D CB -0.232 40.497 40.800 -0.118 0.000 0.961 190 D HN 0.257 nan 8.370 nan 0.000 0.460 191 I N 0.141 120.475 120.570 -0.394 0.000 2.226 191 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 191 I C 2.362 178.185 176.117 -0.489 0.000 1.100 191 I CA 0.567 61.464 61.300 -0.673 0.000 1.374 191 I CB -0.060 37.505 38.000 -0.725 0.000 1.057 191 I HN -0.106 nan 8.210 nan 0.000 0.413 192 V N 0.962 120.547 119.914 -0.547 0.000 2.343 192 V HA -0.334 3.783 4.120 -0.006 0.000 0.247 192 V C 2.519 178.439 176.094 -0.290 0.000 1.051 192 V CA 2.056 64.013 62.300 -0.572 0.000 1.036 192 V CB -0.687 30.570 31.823 -0.944 0.000 0.654 192 V HN 0.433 nan 8.190 nan 0.000 0.451 193 K N 0.013 120.279 120.400 -0.223 0.000 2.063 193 K HA -0.282 4.035 4.320 -0.006 0.000 0.208 193 K C 2.148 178.732 176.600 -0.026 0.000 1.048 193 K CA 2.101 58.326 56.287 -0.103 0.000 0.928 193 K CB -0.104 32.345 32.500 -0.085 0.000 0.713 193 K HN 0.391 nan 8.250 nan 0.000 0.442 194 E N 0.168 120.374 120.200 0.009 0.000 2.106 194 E HA -0.097 4.250 4.350 -0.006 0.000 0.192 194 E C 1.788 178.487 176.600 0.165 0.000 0.984 194 E CA 0.912 57.387 56.400 0.125 0.000 0.806 194 E CB 0.011 29.899 29.700 0.314 0.000 0.750 194 E HN 0.141 nan 8.360 nan 0.000 0.458 195 V N 0.624 120.641 119.914 0.171 0.000 2.427 195 V HA -0.248 3.868 4.120 -0.006 0.000 0.248 195 V C 2.488 178.700 176.094 0.196 0.000 1.051 195 V CA 2.140 64.580 62.300 0.233 0.000 1.048 195 V CB -1.052 30.913 31.823 0.237 0.000 0.666 195 V HN 0.579 nan 8.190 nan 0.000 0.456 196 T N -2.046 112.580 114.554 0.119 0.000 2.977 196 T HA -0.208 4.139 4.350 -0.006 0.000 0.271 196 T C 1.580 176.340 174.700 0.099 0.000 1.105 196 T CA 1.332 63.504 62.100 0.120 0.000 1.116 196 T CB -0.351 68.564 68.868 0.078 0.000 0.878 196 T HN 0.429 nan 8.240 nan 0.000 0.509 197 K N 0.160 120.608 120.400 0.081 0.000 2.444 197 K HA 0.353 4.669 4.320 -0.006 0.000 0.193 197 K C 0.260 176.891 176.600 0.051 0.000 1.024 197 K CA -0.093 56.227 56.287 0.055 0.000 1.077 197 K CB -0.033 32.488 32.500 0.035 0.000 0.833 197 K HN 0.478 nan 8.250 nan 0.000 0.517 198 I N 2.239 122.856 120.570 0.077 0.000 2.556 198 I HA -0.054 4.112 4.170 -0.006 0.000 0.284 198 I C 0.201 176.343 176.117 0.041 0.000 1.114 198 I CA 0.025 61.347 61.300 0.037 0.000 1.418 198 I CB 0.591 38.607 38.000 0.026 0.000 1.394 198 I HN -0.062 nan 8.210 nan 0.000 0.552 199 K N 4.948 125.345 120.400 -0.004 0.000 2.322 199 K HA 0.139 4.455 4.320 -0.006 0.000 0.283 199 K C 0.806 177.399 176.600 -0.011 0.000 1.042 199 K CA -0.299 55.987 56.287 -0.002 0.000 0.958 199 K CB 1.270 33.757 32.500 -0.021 0.000 0.984 199 K HN 0.527 nan 8.250 nan 0.000 0.473 200 V N 0.169 120.099 119.914 0.026 0.000 3.541 200 V HA -0.006 4.111 4.120 -0.006 0.000 0.267 200 V C 0.343 176.438 176.094 0.002 0.000 1.213 200 V CA 0.321 62.649 62.300 0.047 0.000 1.149 200 V CB -0.745 31.152 31.823 0.124 0.000 0.822 200 V HN 0.611 nan 8.190 nan 0.000 0.462 201 E N 1.788 121.974 120.200 -0.024 0.000 2.398 201 E HA 0.274 4.620 4.350 -0.006 0.000 0.263 201 E C -2.359 174.194 176.600 -0.078 0.000 1.046 201 E CA -1.402 54.975 56.400 -0.039 0.000 0.908 201 E CB -0.148 29.529 29.700 -0.038 0.000 0.963 201 E HN 0.299 nan 8.360 nan 0.000 0.431 202 P HA -0.014 nan 4.420 nan 0.000 0.266 202 P C -0.951 176.275 177.300 -0.123 0.000 1.195 202 P CA 0.287 63.319 63.100 -0.114 0.000 0.768 202 P CB 0.456 32.107 31.700 -0.082 0.000 0.838 203 E N 0.154 120.247 120.200 -0.178 0.000 2.454 203 E HA 0.406 4.753 4.350 -0.006 0.000 0.279 203 E C -1.042 175.437 176.600 -0.201 0.000 1.029 203 E CA -1.089 55.216 56.400 -0.159 0.000 0.831 203 E CB 0.930 30.529 29.700 -0.168 0.000 1.405 203 E HN 0.169 nan 8.360 nan 0.000 0.463 204 E N 0.567 120.692 120.200 -0.125 0.000 2.366 204 E HA 0.216 4.562 4.350 -0.006 0.000 0.266 204 E C -0.576 175.929 176.600 -0.160 0.000 1.051 204 E CA -0.191 56.168 56.400 -0.068 0.000 0.884 204 E CB 0.465 30.185 29.700 0.033 0.000 1.006 204 E HN 0.298 nan 8.360 nan 0.000 0.417 205 F N 1.869 121.758 119.950 -0.103 0.000 2.506 205 F HA 0.018 4.543 4.527 -0.004 0.000 0.351 205 F C 1.364 176.895 175.800 -0.449 0.000 1.136 205 F CA 0.544 58.361 58.000 -0.305 0.000 1.298 205 F CB 0.437 39.239 39.000 -0.330 0.000 1.145 205 F HN 0.151 nan 8.300 nan 0.000 0.593 206 N N 1.763 120.219 118.700 -0.408 0.000 2.457 206 N HA 0.558 5.294 4.740 -0.006 0.000 0.290 206 N C -1.424 173.576 175.510 -0.849 0.000 1.232 206 N CA -0.524 52.276 53.050 -0.417 0.000 0.852 206 N CB 1.761 40.153 38.487 -0.158 0.000 1.313 206 N HN 0.252 nan 8.380 nan 0.000 0.522 207 F N 0.051 120.016 119.950 0.025 0.000 2.588 207 F HA 0.453 4.975 4.527 -0.008 0.000 0.310 207 F C 0.283 176.012 175.800 -0.118 0.000 1.082 207 F CA -0.879 57.096 58.000 -0.042 0.000 0.929 207 F CB 1.225 40.218 39.000 -0.013 0.000 1.254 207 F HN 0.037 nan 8.300 nan 0.000 0.455 208 L N 0.959 122.094 121.223 -0.146 0.000 2.483 208 L HA -0.029 4.308 4.340 -0.006 0.000 0.276 208 L C -0.503 176.262 176.870 -0.174 0.000 1.213 208 L CA 0.380 54.947 54.840 -0.455 0.000 0.843 208 L CB 0.506 41.779 42.059 -1.310 0.000 1.107 208 L HN 0.738 nan 8.230 nan 0.000 0.487 209 W N 1.902 123.257 121.300 0.093 0.000 2.385 209 W HA 0.198 4.852 4.660 -0.010 0.000 0.393 209 W C 0.965 177.555 176.519 0.119 0.000 0.720 209 W CA -0.496 56.905 57.345 0.093 0.000 2.575 209 W CB 0.392 29.912 29.460 0.099 0.000 1.693 209 W HN 0.541 nan 8.180 nan 0.000 0.767 210 S N 0.000 115.842 115.700 0.237 0.000 2.498 210 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 210 S CA 0.000 58.322 58.200 0.204 0.000 1.107 210 S CB 0.000 63.297 63.200 0.161 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517