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 1i4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 S N 1.456 117.183 115.700 0.045 0.000 2.572 2 S HA 0.179 4.649 4.470 -0.000 0.000 0.279 2 S C -0.167 174.476 174.600 0.073 0.000 1.341 2 S CA -0.060 58.183 58.200 0.072 0.000 1.043 2 S CB 0.766 64.010 63.200 0.072 0.000 0.887 2 S HN 0.342 nan 8.310 nan 0.000 0.516 3 Q N 3.374 123.237 119.800 0.106 0.000 2.286 3 Q HA 0.248 4.588 4.340 -0.000 0.000 0.257 3 Q C -2.321 173.779 176.000 0.165 0.000 0.941 3 Q CA -1.916 53.953 55.803 0.110 0.000 0.912 3 Q CB 0.587 29.375 28.738 0.083 0.000 1.192 3 Q HN 0.319 nan 8.270 nan 0.000 0.410 4 P HA 0.044 nan 4.420 nan 0.000 0.272 4 P C -0.750 176.639 177.300 0.147 0.000 1.223 4 P CA -0.204 62.958 63.100 0.103 0.000 0.784 4 P CB 0.684 32.419 31.700 0.058 0.000 0.923 5 D N 1.877 122.249 120.400 -0.047 0.000 2.346 5 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 5 D C -1.981 174.023 176.300 -0.493 0.000 1.259 5 D CA -0.712 53.076 54.000 -0.354 0.000 0.898 5 D CB -0.979 39.592 40.800 -0.383 0.000 1.178 5 D HN 0.259 nan 8.370 nan 0.000 0.457 6 P HA 0.089 nan 4.420 nan 0.000 0.271 6 P C -0.442 176.574 177.300 -0.474 0.000 1.216 6 P CA -0.137 62.383 63.100 -0.967 0.000 0.771 6 P CB 0.341 31.032 31.700 -1.681 0.000 0.864 7 T N 1.034 115.447 114.554 -0.235 0.000 2.904 7 T HA 0.229 4.579 4.350 -0.000 0.000 0.290 7 T C -1.405 173.213 174.700 -0.136 0.000 1.018 7 T CA -1.692 60.324 62.100 -0.139 0.000 1.075 7 T CB 0.362 69.197 68.868 -0.056 0.000 0.986 7 T HN 0.240 nan 8.240 nan 0.000 0.523 8 P HA -0.171 nan 4.420 nan 0.000 0.216 8 P C 0.974 178.260 177.300 -0.023 0.000 1.150 8 P CA 1.491 64.555 63.100 -0.060 0.000 0.843 8 P CB 0.033 31.712 31.700 -0.036 0.000 0.787 9 D N 0.419 120.815 120.400 -0.008 0.000 2.323 9 D HA -0.154 4.486 4.640 -0.000 0.000 0.209 9 D C 1.730 178.058 176.300 0.046 0.000 0.973 9 D CA 0.741 54.755 54.000 0.023 0.000 0.874 9 D CB -0.799 40.017 40.800 0.026 0.000 0.930 9 D HN 0.431 nan 8.370 nan 0.000 0.521 10 E N 0.711 120.931 120.200 0.034 0.000 2.299 10 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 10 E C 0.804 177.457 176.600 0.088 0.000 0.998 10 E CA -0.177 56.268 56.400 0.075 0.000 0.851 10 E CB -0.253 29.499 29.700 0.086 0.000 0.795 10 E HN 0.204 nan 8.360 nan 0.000 0.492 11 L N 2.913 124.158 121.223 0.036 0.000 2.499 11 L HA 0.073 4.413 4.340 -0.000 0.000 0.273 11 L C 0.343 177.316 176.870 0.172 0.000 1.195 11 L CA -0.008 54.863 54.840 0.052 0.000 0.882 11 L CB 0.065 42.136 42.059 0.021 0.000 1.133 11 L HN 0.230 nan 8.230 nan 0.000 0.483 12 H N 3.299 122.462 119.070 0.155 0.000 2.964 12 H HA 0.101 4.657 4.556 -0.000 0.000 0.328 12 H C -0.372 175.027 175.328 0.118 0.000 1.030 12 H CA -0.243 55.885 56.048 0.132 0.000 1.445 12 H CB 0.583 30.426 29.762 0.135 0.000 1.449 12 H HN 0.439 nan 8.280 nan 0.000 0.581 13 K N 1.714 122.252 120.400 0.229 0.000 2.213 13 K HA 0.077 4.397 4.320 -0.000 0.000 0.270 13 K C 0.899 177.595 176.600 0.161 0.000 1.002 13 K CA -0.343 56.045 56.287 0.168 0.000 0.868 13 K CB 1.645 34.225 32.500 0.132 0.000 1.093 13 K HN 0.658 nan 8.250 nan 0.000 0.454 14 S N 0.605 116.399 115.700 0.157 0.000 2.423 14 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 14 S C 1.828 176.531 174.600 0.171 0.000 1.014 14 S CA 1.441 59.745 58.200 0.174 0.000 0.965 14 S CB -0.280 63.017 63.200 0.162 0.000 0.785 14 S HN 0.635 nan 8.310 nan 0.000 0.495 15 S N 1.277 117.051 115.700 0.124 0.000 2.474 15 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 15 S C 1.333 175.983 174.600 0.084 0.000 0.997 15 S CA 0.720 58.973 58.200 0.088 0.000 0.949 15 S CB -0.444 62.797 63.200 0.068 0.000 0.766 15 S HN 0.689 nan 8.310 nan 0.000 0.517 16 E N -0.168 120.100 120.200 0.113 0.000 2.476 16 E HA 0.282 4.632 4.350 -0.000 0.000 0.196 16 E C -0.739 175.945 176.600 0.140 0.000 1.029 16 E CA -0.385 56.075 56.400 0.099 0.000 0.896 16 E CB 0.299 30.056 29.700 0.095 0.000 1.012 16 E HN 0.590 nan 8.360 nan 0.000 0.475 17 F N 0.274 120.219 119.950 -0.008 0.000 2.388 17 F HA 0.241 4.768 4.527 -0.000 0.000 0.358 17 F C 0.737 176.519 175.800 -0.031 0.000 1.122 17 F CA -0.244 57.739 58.000 -0.029 0.000 1.056 17 F CB 1.536 40.504 39.000 -0.053 0.000 1.155 17 F HN -0.307 nan 8.300 nan 0.000 0.461 18 T N 4.257 118.446 114.554 -0.608 0.000 3.086 18 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 18 T C 1.054 175.299 174.700 -0.759 0.000 1.074 18 T CA 0.497 62.277 62.100 -0.533 0.000 0.988 18 T CB -0.249 68.467 68.868 -0.254 0.000 0.988 18 T HN 0.737 nan 8.240 nan 0.000 0.530 19 G N 0.948 108.856 108.800 -1.486 0.000 2.516 19 G HA2 0.324 4.284 3.960 -0.000 0.000 0.276 19 G HA3 0.324 4.284 3.960 -0.000 0.000 0.276 19 G C -0.410 174.089 174.900 -0.668 0.000 1.390 19 G CA -0.363 44.185 45.100 -0.920 0.000 1.050 19 G HN 0.231 nan 8.290 nan 0.000 0.519 20 T N 1.201 115.631 114.554 -0.207 0.000 2.727 20 T HA 0.142 4.492 4.350 -0.000 0.000 0.298 20 T C 1.288 175.970 174.700 -0.029 0.000 0.942 20 T CA -0.288 61.675 62.100 -0.229 0.000 0.997 20 T CB 1.217 69.894 68.868 -0.318 0.000 0.917 20 T HN 0.368 nan 8.240 nan 0.000 0.487 21 M N 3.516 123.114 119.600 -0.002 0.000 2.358 21 M HA 0.075 4.555 4.480 -0.000 0.000 0.264 21 M C 2.162 178.358 176.300 -0.172 0.000 1.064 21 M CA 1.245 56.521 55.300 -0.040 0.000 1.093 21 M CB -0.768 31.849 32.600 0.030 0.000 1.401 21 M HN 0.706 nan 8.290 nan 0.000 0.440 22 G N -0.479 108.179 108.800 -0.236 0.000 2.498 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 22 G C 1.239 176.147 174.900 0.013 0.000 1.119 22 G CA 0.869 45.924 45.100 -0.075 0.000 0.766 22 G HN 0.494 nan 8.290 nan 0.000 0.552 23 N N -0.346 118.333 118.700 -0.034 0.000 2.457 23 N HA 0.029 4.769 4.740 -0.000 0.000 0.180 23 N C 1.794 177.380 175.510 0.126 0.000 1.050 23 N CA 0.625 53.744 53.050 0.115 0.000 0.906 23 N CB -0.044 38.584 38.487 0.235 0.000 0.968 23 N HN 0.372 nan 8.380 nan 0.000 0.445 24 M N 0.529 119.963 119.600 -0.277 0.000 2.325 24 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 24 M C 1.744 177.920 176.300 -0.207 0.000 1.094 24 M CA 1.396 56.392 55.300 -0.506 0.000 1.161 24 M CB -0.034 31.833 32.600 -1.222 0.000 1.358 24 M HN -0.114 nan 8.290 nan 0.000 0.446 25 K N -0.949 119.377 120.400 -0.124 0.000 2.063 25 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 25 K C 2.120 178.860 176.600 0.233 0.000 1.048 25 K CA 1.906 58.303 56.287 0.182 0.000 0.928 25 K CB -0.630 32.008 32.500 0.231 0.000 0.713 25 K HN 0.493 nan 8.250 nan 0.000 0.442 26 Y N 1.515 121.849 120.300 0.055 0.000 2.193 26 Y HA -0.196 4.354 4.550 -0.000 0.000 0.285 26 Y C 1.549 177.333 175.900 -0.193 0.000 1.166 26 Y CA 1.543 59.627 58.100 -0.027 0.000 1.181 26 Y CB -0.131 38.310 38.460 -0.032 0.000 0.976 26 Y HN 0.044 nan 8.280 nan 0.000 0.520 27 L N -1.325 119.795 121.223 -0.172 0.000 2.376 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 27 L C 0.937 177.607 176.870 -0.333 0.000 1.133 27 L CA 1.114 55.748 54.840 -0.343 0.000 0.816 27 L CB -0.350 41.616 42.059 -0.155 0.000 0.933 27 L HN 0.285 nan 8.230 nan 0.000 0.449 28 Y N -2.834 117.573 120.300 0.178 0.000 2.471 28 Y HA 0.172 4.722 4.550 -0.000 0.000 0.249 28 Y C 0.515 176.572 175.900 0.261 0.000 1.116 28 Y CA -0.929 57.343 58.100 0.287 0.000 1.240 28 Y CB 0.492 39.165 38.460 0.355 0.000 1.251 28 Y HN -0.089 nan 8.280 nan 0.000 0.527 29 D N 1.901 122.483 120.400 0.303 0.000 2.402 29 D HA 0.056 4.696 4.640 -0.000 0.000 0.235 29 D C -0.197 176.243 176.300 0.233 0.000 1.226 29 D CA 0.328 54.478 54.000 0.251 0.000 0.918 29 D CB -0.159 40.765 40.800 0.207 0.000 1.043 29 D HN 0.189 nan 8.370 nan 0.000 0.506 30 D N 2.813 123.379 120.400 0.276 0.000 2.704 30 D HA -0.309 4.331 4.640 -0.000 0.000 0.232 30 D C -1.291 175.153 176.300 0.240 0.000 1.183 30 D CA 0.994 55.163 54.000 0.281 0.000 0.647 30 D CB -1.435 39.479 40.800 0.190 0.000 1.013 30 D HN 0.606 nan 8.370 nan 0.000 0.415 31 H N 0.860 120.030 119.070 0.166 0.000 2.924 31 H HA 0.577 5.133 4.556 -0.000 0.000 0.333 31 H C -1.107 174.283 175.328 0.104 0.000 0.979 31 H CA -0.497 55.540 56.048 -0.019 0.000 1.326 31 H CB 0.576 30.229 29.762 -0.181 0.000 1.600 31 H HN 0.188 nan 8.280 nan 0.000 0.520 32 Y N 1.444 121.481 120.300 -0.438 0.000 2.598 32 Y HA 0.417 4.967 4.550 -0.000 0.000 0.333 32 Y C -2.341 173.296 175.900 -0.438 0.000 1.196 32 Y CA -1.351 56.472 58.100 -0.462 0.000 1.145 32 Y CB -0.084 38.103 38.460 -0.456 0.000 1.349 32 Y HN 0.333 nan 8.280 nan 0.000 0.469 33 V N 2.812 122.542 119.914 -0.307 0.000 2.481 33 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 33 V C -0.230 175.746 176.094 -0.197 0.000 1.042 33 V CA -0.186 61.973 62.300 -0.234 0.000 0.928 33 V CB 1.407 33.067 31.823 -0.271 0.000 0.986 33 V HN 0.821 nan 8.190 nan 0.000 0.462 34 S N 2.574 118.223 115.700 -0.084 0.000 2.536 34 S HA 0.931 5.400 4.470 -0.000 0.000 0.287 34 S C -0.566 174.038 174.600 0.006 0.000 1.101 34 S CA -0.306 57.887 58.200 -0.013 0.000 0.950 34 S CB 1.940 65.216 63.200 0.127 0.000 1.056 34 S HN 1.192 nan 8.310 nan 0.000 0.481 35 A N 1.521 124.346 122.820 0.009 0.000 2.594 35 A HA 0.771 5.091 4.320 -0.000 0.000 0.296 35 A C -0.679 176.900 177.584 -0.010 0.000 1.056 35 A CA -0.656 51.373 52.037 -0.014 0.000 0.693 35 A CB 1.412 20.372 19.000 -0.067 0.000 1.278 35 A HN 0.782 nan 8.150 nan 0.000 0.408 36 T N -0.294 114.251 114.554 -0.015 0.000 2.861 36 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 36 T C -0.308 174.340 174.700 -0.086 0.000 1.003 36 T CA -0.164 61.920 62.100 -0.027 0.000 0.977 36 T CB 0.596 69.458 68.868 -0.011 0.000 0.996 36 T HN 1.087 nan 8.240 nan 0.000 0.448 37 K N 1.152 121.477 120.400 -0.125 0.000 3.244 37 K HA -0.104 4.216 4.320 -0.000 0.000 0.270 37 K C 0.149 176.728 176.600 -0.034 0.000 1.016 37 K CA 0.736 56.939 56.287 -0.140 0.000 0.754 37 K CB -2.356 29.981 32.500 -0.272 0.000 1.326 37 K HN 0.834 nan 8.250 nan 0.000 0.465 38 V N -2.691 117.223 119.914 0.000 0.000 2.994 38 V HA 0.780 4.900 4.120 -0.000 0.000 0.318 38 V C 0.030 176.245 176.094 0.202 0.000 1.085 38 V CA -1.158 61.188 62.300 0.077 0.000 0.998 38 V CB 2.320 34.168 31.823 0.042 0.000 1.063 38 V HN 0.325 nan 8.190 nan 0.000 0.447 39 M N 2.913 122.687 119.600 0.289 0.000 2.393 39 M HA 0.513 4.993 4.480 -0.000 0.000 0.299 39 M C 0.096 176.516 176.300 0.200 0.000 1.103 39 M CA -0.414 55.061 55.300 0.292 0.000 0.910 39 M CB 2.299 34.985 32.600 0.144 0.000 1.659 39 M HN 1.180 nan 8.290 nan 0.000 0.445 40 S N 2.790 118.431 115.700 -0.099 0.000 2.558 40 S HA 0.164 4.634 4.470 -0.000 0.000 0.287 40 S C 0.500 174.974 174.600 -0.210 0.000 1.321 40 S CA -0.066 57.771 58.200 -0.604 0.000 1.048 40 S CB 0.564 63.376 63.200 -0.647 0.000 0.844 40 S HN 0.877 nan 8.310 nan 0.000 0.512 41 V N -1.925 117.881 119.914 -0.181 0.000 3.502 41 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 41 V C -0.027 176.039 176.094 -0.048 0.000 1.461 41 V CA 0.439 62.701 62.300 -0.063 0.000 1.029 41 V CB -0.536 31.280 31.823 -0.012 0.000 0.843 41 V HN 0.917 nan 8.190 nan 0.000 0.438 42 D N -0.528 119.826 120.400 -0.076 0.000 2.725 42 D HA 0.483 5.123 4.640 -0.000 0.000 0.292 42 D C -1.456 174.825 176.300 -0.032 0.000 1.288 42 D CA -0.445 53.541 54.000 -0.024 0.000 0.784 42 D CB 1.998 42.813 40.800 0.024 0.000 1.308 42 D HN 0.237 nan 8.370 nan 0.000 0.429 43 K N 0.463 120.876 120.400 0.021 0.000 2.509 43 K HA 0.478 4.798 4.320 -0.000 0.000 0.266 43 K C -0.576 176.111 176.600 0.146 0.000 0.987 43 K CA -0.729 55.584 56.287 0.043 0.000 0.868 43 K CB 2.385 34.898 32.500 0.022 0.000 1.421 43 K HN 0.363 nan 8.250 nan 0.000 0.444 44 F N 0.710 120.626 119.950 -0.058 0.000 2.373 44 F HA 0.387 4.914 4.527 -0.000 0.000 0.253 44 F C -0.256 175.521 175.800 -0.037 0.000 0.954 44 F CA -0.448 57.522 58.000 -0.049 0.000 1.136 44 F CB 0.550 39.487 39.000 -0.106 0.000 1.342 44 F HN 0.196 nan 8.300 nan 0.000 0.701 45 L N 0.685 121.764 121.223 -0.239 0.000 2.431 45 L HA 0.369 4.709 4.340 -0.000 0.000 0.260 45 L C 1.536 178.320 176.870 -0.144 0.000 1.098 45 L CA -0.079 54.551 54.840 -0.350 0.000 0.800 45 L CB 1.065 42.900 42.059 -0.373 0.000 1.210 45 L HN 0.355 nan 8.230 nan 0.000 0.465 46 A N -0.296 122.408 122.820 -0.193 0.000 2.019 46 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 46 A C 1.657 179.252 177.584 0.018 0.000 1.164 46 A CA 1.689 53.668 52.037 -0.096 0.000 0.644 46 A CB -0.992 17.934 19.000 -0.123 0.000 0.805 46 A HN 0.954 nan 8.150 nan 0.000 0.449 47 H N -1.540 117.508 119.070 -0.037 0.000 2.520 47 H HA 0.331 4.887 4.556 -0.000 0.000 0.284 47 H C -0.592 174.737 175.328 0.001 0.000 1.037 47 H CA -0.125 55.919 56.048 -0.006 0.000 1.168 47 H CB -0.102 29.664 29.762 0.006 0.000 1.497 47 H HN 0.547 nan 8.280 nan 0.000 0.547 48 D N 0.968 121.504 120.400 0.226 0.000 2.374 48 D HA 0.477 5.117 4.640 -0.000 0.000 0.239 48 D C -0.599 175.712 176.300 0.018 0.000 0.991 48 D CA -0.908 53.136 54.000 0.074 0.000 0.960 48 D CB 1.998 42.833 40.800 0.058 0.000 1.284 48 D HN 0.200 nan 8.370 nan 0.000 0.512 49 L N -0.025 121.180 121.223 -0.031 0.000 2.408 49 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 49 L C -0.670 176.099 176.870 -0.168 0.000 0.986 49 L CA -0.986 53.780 54.840 -0.124 0.000 0.820 49 L CB 2.013 43.988 42.059 -0.139 0.000 1.303 49 L HN 0.365 nan 8.230 nan 0.000 0.411 50 I N 1.880 122.311 120.570 -0.232 0.000 2.441 50 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 50 I C -1.142 174.832 176.117 -0.238 0.000 0.994 50 I CA -0.554 60.683 61.300 -0.105 0.000 1.144 50 I CB 1.623 39.640 38.000 0.029 0.000 1.314 50 I HN 0.398 nan 8.210 nan 0.000 0.445 51 Y N 3.174 123.501 120.300 0.046 0.000 2.536 51 Y HA 0.362 4.912 4.550 -0.000 0.000 0.347 51 Y C 0.009 175.940 175.900 0.051 0.000 1.000 51 Y CA -1.086 57.038 58.100 0.039 0.000 1.051 51 Y CB 1.460 39.931 38.460 0.018 0.000 1.259 51 Y HN 0.402 nan 8.280 nan 0.000 0.468 52 N N 3.214 122.046 118.700 0.219 0.000 2.482 52 N HA 0.351 5.091 4.740 -0.000 0.000 0.242 52 N C -1.233 174.361 175.510 0.140 0.000 1.100 52 N CA 0.212 53.347 53.050 0.142 0.000 0.946 52 N CB 0.163 38.707 38.487 0.095 0.000 1.227 52 N HN 0.515 nan 8.380 nan 0.000 0.508 53 I N 0.975 121.638 120.570 0.156 0.000 2.478 53 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 53 I C -0.095 176.149 176.117 0.212 0.000 1.042 53 I CA -0.516 60.874 61.300 0.151 0.000 1.067 53 I CB 1.659 39.738 38.000 0.131 0.000 1.233 53 I HN 0.094 nan 8.210 nan 0.000 0.431 54 S N 3.264 119.011 115.700 0.079 0.000 2.585 54 S HA 0.193 4.663 4.470 -0.000 0.000 0.277 54 S C -0.421 174.020 174.600 -0.264 0.000 1.241 54 S CA -0.517 57.643 58.200 -0.067 0.000 1.041 54 S CB 1.425 64.582 63.200 -0.072 0.000 0.987 54 S HN 0.580 nan 8.310 nan 0.000 0.512 55 D N 2.095 122.073 120.400 -0.704 0.000 2.374 55 D HA 0.124 4.764 4.640 -0.000 0.000 0.240 55 D C 1.376 177.460 176.300 -0.361 0.000 1.229 55 D CA -0.459 53.051 54.000 -0.817 0.000 0.895 55 D CB 0.546 40.596 40.800 -1.249 0.000 1.046 55 D HN 0.348 nan 8.370 nan 0.000 0.498 56 K N 4.377 124.642 120.400 -0.225 0.000 2.032 56 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 56 K C 1.014 177.540 176.600 -0.123 0.000 1.048 56 K CA 1.028 57.233 56.287 -0.136 0.000 0.927 56 K CB -0.448 31.999 32.500 -0.089 0.000 0.712 56 K HN 0.244 nan 8.250 nan 0.000 0.441 57 K N 1.058 121.379 120.400 -0.131 0.000 1.993 57 K HA -0.005 4.315 4.320 -0.000 0.000 0.220 57 K C 2.288 178.835 176.600 -0.088 0.000 1.028 57 K CA 0.808 57.039 56.287 -0.094 0.000 0.994 57 K CB -0.879 31.568 32.500 -0.088 0.000 0.788 57 K HN 0.054 nan 8.250 nan 0.000 0.445 58 L N 1.134 122.308 121.223 -0.082 0.000 2.551 58 L HA -0.004 4.336 4.340 -0.000 0.000 0.228 58 L C 0.425 177.238 176.870 -0.094 0.000 1.153 58 L CA 0.696 55.499 54.840 -0.061 0.000 0.851 58 L CB -0.982 41.067 42.059 -0.016 0.000 0.959 58 L HN 0.349 nan 8.230 nan 0.000 0.451 59 K N 0.267 120.570 120.400 -0.160 0.000 3.096 59 K HA -0.226 4.094 4.320 -0.000 0.000 0.266 59 K C 0.586 177.090 176.600 -0.159 0.000 1.043 59 K CA 0.486 56.665 56.287 -0.180 0.000 0.758 59 K CB -1.562 30.871 32.500 -0.111 0.000 1.260 59 K HN 0.309 nan 8.250 nan 0.000 0.481 60 N N -0.059 118.532 118.700 -0.181 0.000 2.336 60 N HA 0.077 4.817 4.740 -0.000 0.000 0.189 60 N C -0.195 175.387 175.510 0.120 0.000 1.113 60 N CA 0.810 53.849 53.050 -0.018 0.000 0.858 60 N CB 0.174 38.719 38.487 0.097 0.000 0.970 60 N HN 0.573 nan 8.380 nan 0.000 0.471 61 Y N -2.115 118.212 120.300 0.045 0.000 2.641 61 Y HA 0.361 4.911 4.550 -0.000 0.000 0.333 61 Y C -0.849 175.047 175.900 -0.007 0.000 1.174 61 Y CA -1.423 56.694 58.100 0.029 0.000 1.057 61 Y CB 0.476 38.974 38.460 0.063 0.000 1.322 61 Y HN -0.186 nan 8.280 nan 0.000 0.457 62 D N -0.222 120.296 120.400 0.197 0.000 2.516 62 D HA 0.211 4.851 4.640 -0.000 0.000 0.241 62 D C -0.624 175.765 176.300 0.149 0.000 1.246 62 D CA -0.140 53.933 54.000 0.122 0.000 0.808 62 D CB 0.877 41.692 40.800 0.025 0.000 1.147 62 D HN 0.518 nan 8.370 nan 0.000 0.527 63 K N 0.686 121.182 120.400 0.161 0.000 2.482 63 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 63 K C -1.707 174.960 176.600 0.111 0.000 0.936 63 K CA -0.655 55.697 56.287 0.108 0.000 0.791 63 K CB 3.199 35.691 32.500 -0.013 0.000 1.213 63 K HN -0.187 nan 8.250 nan 0.000 0.428 64 V N 3.576 123.572 119.914 0.136 0.000 2.531 64 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 64 V C -0.710 175.450 176.094 0.111 0.000 1.034 64 V CA -0.854 61.467 62.300 0.036 0.000 0.865 64 V CB 1.709 33.477 31.823 -0.091 0.000 0.995 64 V HN 0.631 nan 8.190 nan 0.000 0.424 65 K N 2.605 123.003 120.400 -0.003 0.000 2.265 65 K HA 0.580 4.900 4.320 -0.000 0.000 0.267 65 K C -0.589 175.885 176.600 -0.210 0.000 0.994 65 K CA -0.206 55.974 56.287 -0.179 0.000 0.860 65 K CB 1.543 33.655 32.500 -0.647 0.000 1.099 65 K HN 0.724 nan 8.250 nan 0.000 0.448 66 T N 3.207 117.699 114.554 -0.104 0.000 2.779 66 T HA 0.258 4.608 4.350 -0.000 0.000 0.280 66 T C -0.931 173.683 174.700 -0.144 0.000 0.987 66 T CA -0.604 61.419 62.100 -0.128 0.000 0.966 66 T CB 0.790 69.645 68.868 -0.022 0.000 0.933 66 T HN 0.642 nan 8.240 nan 0.000 0.442 67 E N 3.837 123.884 120.200 -0.255 0.000 2.231 67 E HA 0.516 4.866 4.350 -0.000 0.000 0.277 67 E C -0.532 175.976 176.600 -0.155 0.000 0.999 67 E CA -0.622 55.612 56.400 -0.275 0.000 0.827 67 E CB 1.729 31.198 29.700 -0.386 0.000 1.101 67 E HN 0.522 nan 8.360 nan 0.000 0.393 68 L N 2.286 123.367 121.223 -0.236 0.000 2.286 68 L HA 0.237 4.577 4.340 -0.000 0.000 0.265 68 L C 1.053 177.843 176.870 -0.133 0.000 1.012 68 L CA -0.692 54.093 54.840 -0.092 0.000 0.818 68 L CB 0.887 42.950 42.059 0.007 0.000 1.337 68 L HN 0.508 nan 8.230 nan 0.000 0.438 69 L N 1.391 122.600 121.223 -0.024 0.000 2.081 69 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 69 L C 0.417 177.338 176.870 0.085 0.000 1.080 69 L CA 1.940 56.785 54.840 0.008 0.000 0.754 69 L CB -0.470 41.588 42.059 -0.002 0.000 0.893 69 L HN 0.974 nan 8.230 nan 0.000 0.433 70 N N -4.524 114.236 118.700 0.101 0.000 3.039 70 N HA 0.129 4.869 4.740 -0.000 0.000 0.257 70 N C 0.216 175.804 175.510 0.129 0.000 1.497 70 N CA -0.493 52.634 53.050 0.129 0.000 0.861 70 N CB 0.067 38.593 38.487 0.065 0.000 1.479 70 N HN -0.125 nan 8.380 nan 0.000 0.547 71 E N -0.607 119.645 120.200 0.087 0.000 2.150 71 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 71 E C 0.063 176.691 176.600 0.047 0.000 0.985 71 E CA 1.159 57.595 56.400 0.061 0.000 0.814 71 E CB -0.125 29.585 29.700 0.018 0.000 0.752 71 E HN 0.512 nan 8.360 nan 0.000 0.466 72 D N 0.729 121.151 120.400 0.036 0.000 2.097 72 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 72 D C 2.180 178.500 176.300 0.034 0.000 0.989 72 D CA 0.689 54.702 54.000 0.020 0.000 0.827 72 D CB -0.272 40.533 40.800 0.009 0.000 0.966 72 D HN 0.175 nan 8.370 nan 0.000 0.456 73 L N 0.781 122.045 121.223 0.069 0.000 2.046 73 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 73 L C 2.560 179.541 176.870 0.184 0.000 1.077 73 L CA 1.120 56.041 54.840 0.134 0.000 0.747 73 L CB -0.353 41.797 42.059 0.151 0.000 0.896 73 L HN -0.026 nan 8.230 nan 0.000 0.432 74 A N 0.155 123.057 122.820 0.136 0.000 1.877 74 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 74 A C 2.287 179.931 177.584 0.099 0.000 1.186 74 A CA 2.157 54.272 52.037 0.130 0.000 0.620 74 A CB -0.445 18.615 19.000 0.101 0.000 0.822 74 A HN 0.259 nan 8.150 nan 0.000 0.443 75 K N 0.485 120.916 120.400 0.052 0.000 2.097 75 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 75 K C 1.978 178.569 176.600 -0.015 0.000 1.049 75 K CA 2.027 58.324 56.287 0.016 0.000 0.933 75 K CB -0.302 32.198 32.500 -0.001 0.000 0.717 75 K HN 0.471 nan 8.250 nan 0.000 0.442 76 K N -0.930 119.437 120.400 -0.055 0.000 2.063 76 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 76 K C 1.340 177.759 176.600 -0.303 0.000 1.048 76 K CA 1.725 57.881 56.287 -0.218 0.000 0.928 76 K CB -0.173 32.118 32.500 -0.348 0.000 0.713 76 K HN 0.289 nan 8.250 nan 0.000 0.442 77 Y N 0.302 120.625 120.300 0.038 0.000 2.478 77 Y HA 0.098 4.648 4.550 -0.000 0.000 0.261 77 Y C 2.055 177.995 175.900 0.066 0.000 1.127 77 Y CA 0.134 58.273 58.100 0.064 0.000 1.288 77 Y CB 0.238 38.755 38.460 0.094 0.000 1.084 77 Y HN 0.025 nan 8.280 nan 0.000 0.530 78 K N 0.751 121.238 120.400 0.144 0.000 2.071 78 K HA -0.258 4.062 4.320 -0.000 0.000 0.217 78 K C 0.331 176.966 176.600 0.058 0.000 1.054 78 K CA 2.398 58.724 56.287 0.065 0.000 0.937 78 K CB -0.154 32.361 32.500 0.025 0.000 0.719 78 K HN 0.230 nan 8.250 nan 0.000 0.454 79 D N 0.557 120.991 120.400 0.057 0.000 2.388 79 D HA 0.056 4.696 4.640 -0.000 0.000 0.221 79 D C -0.278 176.071 176.300 0.081 0.000 1.133 79 D CA 0.214 54.246 54.000 0.055 0.000 0.831 79 D CB 0.345 41.162 40.800 0.029 0.000 0.962 79 D HN 0.219 nan 8.370 nan 0.000 0.502 80 E N 0.632 120.908 120.200 0.127 0.000 2.277 80 E HA 0.223 4.573 4.350 -0.000 0.000 0.274 80 E C -0.086 176.626 176.600 0.187 0.000 1.022 80 E CA -0.590 55.901 56.400 0.150 0.000 0.853 80 E CB 2.730 32.546 29.700 0.194 0.000 1.086 80 E HN -0.165 nan 8.360 nan 0.000 0.397 81 V N 3.848 123.857 119.914 0.159 0.000 2.405 81 V HA 0.128 4.247 4.120 -0.000 0.000 0.264 81 V C 0.467 176.667 176.094 0.177 0.000 1.048 81 V CA -0.254 62.139 62.300 0.154 0.000 0.966 81 V CB 0.544 32.449 31.823 0.137 0.000 1.015 81 V HN 0.429 nan 8.190 nan 0.000 0.477 82 V N 2.045 122.047 119.914 0.147 0.000 3.126 82 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 82 V C -0.860 175.244 176.094 0.017 0.000 1.138 82 V CA -0.940 61.422 62.300 0.103 0.000 1.034 82 V CB 2.605 34.468 31.823 0.068 0.000 1.075 82 V HN 0.592 nan 8.190 nan 0.000 0.442 83 D N 0.521 120.929 120.400 0.014 0.000 2.269 83 D HA 0.744 5.384 4.640 -0.000 0.000 0.244 83 D C -0.857 175.401 176.300 -0.071 0.000 0.992 83 D CA -0.115 53.889 54.000 0.005 0.000 0.894 83 D CB 2.212 43.079 40.800 0.112 0.000 1.248 83 D HN 0.585 nan 8.370 nan 0.000 0.468 84 V N 1.651 121.519 119.914 -0.077 0.000 2.735 84 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 84 V C -1.241 174.872 176.094 0.032 0.000 1.061 84 V CA -0.828 61.410 62.300 -0.105 0.000 0.913 84 V CB 2.028 33.698 31.823 -0.255 0.000 1.005 84 V HN 0.542 nan 8.190 nan 0.000 0.428 85 Y N 2.007 122.258 120.300 -0.082 0.000 2.313 85 Y HA 0.687 5.237 4.550 -0.000 0.000 0.320 85 Y C -0.040 175.820 175.900 -0.067 0.000 1.171 85 Y CA 0.107 58.184 58.100 -0.038 0.000 1.093 85 Y CB 1.925 40.361 38.460 -0.041 0.000 1.224 85 Y HN 0.945 nan 8.280 nan 0.000 0.421 86 G N 1.726 110.476 108.800 -0.083 0.000 2.506 86 G HA2 0.374 4.334 3.960 -0.000 0.000 0.292 86 G HA3 0.374 4.334 3.960 -0.000 0.000 0.292 86 G C -1.853 173.005 174.900 -0.069 0.000 1.425 86 G CA -0.864 44.225 45.100 -0.018 0.000 0.788 86 G HN 0.511 nan 8.290 nan 0.000 0.490 87 S N 0.361 116.067 115.700 0.011 0.000 2.452 87 S HA 0.471 4.941 4.470 -0.000 0.000 0.284 87 S C 0.303 174.944 174.600 0.067 0.000 1.171 87 S CA -0.823 57.396 58.200 0.031 0.000 1.064 87 S CB -0.080 63.159 63.200 0.064 0.000 0.967 87 S HN 0.793 nan 8.310 nan 0.000 0.484 88 N N 3.484 122.152 118.700 -0.053 0.000 2.477 88 N HA 0.446 5.186 4.740 -0.000 0.000 0.284 88 N C -0.891 174.721 175.510 0.170 0.000 1.182 88 N CA -0.464 52.530 53.050 -0.093 0.000 0.949 88 N CB 0.863 39.088 38.487 -0.437 0.000 1.204 88 N HN 0.675 nan 8.380 nan 0.000 0.526 89 Y N -3.311 116.907 120.300 -0.138 0.000 2.615 89 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 89 Y C -0.687 175.039 175.900 -0.290 0.000 1.089 89 Y CA -1.066 57.025 58.100 -0.017 0.000 1.049 89 Y CB 0.957 39.457 38.460 0.067 0.000 1.296 89 Y HN 0.404 nan 8.280 nan 0.000 0.470 90 Y N 0.216 120.638 120.300 0.203 0.000 2.638 90 Y HA 0.306 4.855 4.550 -0.000 0.000 0.275 90 Y C 0.466 176.432 175.900 0.111 0.000 1.122 90 Y CA -0.269 57.870 58.100 0.065 0.000 1.266 90 Y CB 0.530 39.039 38.460 0.082 0.000 1.317 90 Y HN 0.357 nan 8.280 nan 0.000 0.501 91 V N 3.531 123.644 119.914 0.331 0.000 2.458 91 V HA -0.049 4.071 4.120 -0.000 0.000 0.287 91 V C 0.032 176.221 176.094 0.159 0.000 1.009 91 V CA 0.176 62.592 62.300 0.193 0.000 1.091 91 V CB -0.499 31.400 31.823 0.127 0.000 0.960 91 V HN 0.617 nan 8.190 nan 0.000 0.476 92 N N 1.913 120.635 118.700 0.036 0.000 2.783 92 N HA -0.178 4.562 4.740 -0.000 0.000 0.247 92 N C -0.318 174.914 175.510 -0.463 0.000 1.089 92 N CA 1.000 53.940 53.050 -0.184 0.000 0.690 92 N CB -1.209 37.237 38.487 -0.069 0.000 0.991 92 N HN 0.827 nan 8.380 nan 0.000 0.552 93 c N 2.544 120.951 118.600 -0.322 0.000 2.264 93 c HA 0.660 5.230 4.570 -0.000 0.000 0.322 93 c C -0.439 173.538 174.090 -0.189 0.000 1.210 93 c CA -0.566 55.569 56.329 -0.323 0.000 1.539 93 c CB -1.194 41.130 42.510 -0.310 0.000 2.167 93 c HN 0.281 nan 8.230 nan 0.000 0.463 94 Y N 4.572 124.948 120.300 0.126 0.000 2.499 94 Y HA 0.880 5.430 4.550 -0.000 0.000 0.347 94 Y C -0.614 175.254 175.900 -0.053 0.000 0.987 94 Y CA -1.897 56.283 58.100 0.134 0.000 1.044 94 Y CB 0.167 38.685 38.460 0.096 0.000 1.245 94 Y HN 0.446 nan 8.280 nan 0.000 0.461 95 F N -0.491 119.309 119.950 -0.251 0.000 2.977 95 F HA 0.703 5.230 4.527 -0.000 0.000 0.317 95 F C 0.297 175.568 175.800 -0.882 0.000 1.425 95 F CA -1.549 56.026 58.000 -0.708 0.000 1.038 95 F CB 0.040 38.824 39.000 -0.360 0.000 1.797 95 F HN 0.532 nan 8.300 nan 0.000 0.442 96 S N 0.094 115.568 115.700 -0.378 0.000 3.179 96 S HA -0.131 4.339 4.470 -0.000 0.000 0.739 96 S C 0.451 174.997 174.600 -0.090 0.000 0.754 96 S CA 0.222 58.306 58.200 -0.194 0.000 1.436 96 S CB -1.058 62.095 63.200 -0.078 0.000 1.035 96 S HN 0.587 nan 8.310 nan 0.000 0.743 97 S N 2.012 117.801 115.700 0.149 0.000 2.527 97 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 97 S C 1.682 176.392 174.600 0.183 0.000 0.985 97 S CA 0.466 58.891 58.200 0.375 0.000 0.921 97 S CB 0.183 63.555 63.200 0.287 0.000 0.772 97 S HN 0.608 nan 8.310 nan 0.000 0.529 98 K N -0.480 119.981 120.400 0.102 0.000 2.907 98 K HA 0.099 4.419 4.320 -0.000 0.000 0.175 98 K C -0.583 176.037 176.600 0.034 0.000 1.860 98 K CA 0.836 57.159 56.287 0.060 0.000 1.404 98 K CB 0.566 33.095 32.500 0.048 0.000 2.100 98 K HN 0.128 nan 8.250 nan 0.000 0.616 99 D N 0.386 120.801 120.400 0.025 0.000 2.559 99 D HA 0.145 4.785 4.640 -0.000 0.000 0.431 99 D C -0.587 175.712 176.300 -0.002 0.000 1.221 99 D CA 0.247 54.251 54.000 0.006 0.000 1.007 99 D CB 0.117 40.921 40.800 0.006 0.000 1.539 99 D HN 0.383 nan 8.370 nan 0.000 0.407 107 G N 0.612 109.409 108.800 -0.004 0.000 2.599 107 G HA2 0.618 4.578 3.960 -0.000 0.000 0.264 107 G HA3 0.618 4.578 3.960 -0.000 0.000 0.264 107 G C -0.221 174.690 174.900 0.018 0.000 1.200 107 G CA -0.403 44.713 45.100 0.026 0.000 0.896 107 G HN 0.592 nan 8.290 nan 0.000 0.536 108 K N -0.780 119.609 120.400 -0.018 0.000 2.435 108 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 108 K C -0.948 175.629 176.600 -0.038 0.000 0.954 108 K CA -0.657 55.531 56.287 -0.165 0.000 0.820 108 K CB 2.517 34.580 32.500 -0.730 0.000 1.292 108 K HN 0.502 nan 8.250 nan 0.000 0.436 109 T N 0.140 114.601 114.554 -0.156 0.000 2.868 109 T HA 0.506 4.856 4.350 -0.000 0.000 0.306 109 T C -1.343 173.089 174.700 -0.448 0.000 1.224 109 T CA -0.411 61.386 62.100 -0.504 0.000 1.012 109 T CB 0.868 69.188 68.868 -0.913 0.000 1.221 109 T HN 0.699 nan 8.240 nan 0.000 0.499 110 c N 3.824 121.963 118.600 -0.769 0.000 2.667 110 c HA 0.968 5.538 4.570 -0.000 0.000 0.323 110 c C -0.075 173.570 174.090 -0.741 0.000 1.214 110 c CA -0.711 55.130 56.329 -0.813 0.000 1.721 110 c CB 0.805 42.631 42.510 -1.140 0.000 2.275 110 c HN 1.057 nan 8.230 nan 0.000 0.491 111 M N 0.473 119.802 119.600 -0.452 0.000 3.419 111 M HA 0.661 5.141 4.480 -0.000 0.000 0.287 111 M C -2.286 173.852 176.300 -0.269 0.000 1.333 111 M CA -0.699 54.499 55.300 -0.171 0.000 0.843 111 M CB 1.686 34.208 32.600 -0.131 0.000 1.686 111 M HN 0.559 nan 8.290 nan 0.000 0.491 112 Y N -0.019 120.321 120.300 0.067 0.000 2.462 112 Y HA 0.679 5.229 4.550 -0.000 0.000 0.346 112 Y C 0.971 176.877 175.900 0.010 0.000 0.976 112 Y CA 0.480 58.598 58.100 0.030 0.000 1.044 112 Y CB 2.041 40.531 38.460 0.050 0.000 1.230 112 Y HN 1.127 nan 8.280 nan 0.000 0.455 113 G N 1.572 110.446 108.800 0.123 0.000 2.652 113 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.318 113 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.318 113 G C 1.095 175.974 174.900 -0.035 0.000 1.295 113 G CA 0.708 45.824 45.100 0.026 0.000 0.999 113 G HN 2.055 nan 8.290 nan 0.000 0.548 114 G N -1.113 107.650 108.800 -0.061 0.000 2.153 114 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.252 114 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.252 114 G C 0.469 175.300 174.900 -0.114 0.000 0.994 114 G CA 1.311 46.369 45.100 -0.070 0.000 0.698 114 G HN 2.262 nan 8.290 nan 0.000 0.521 115 I N -1.408 119.037 120.570 -0.207 0.000 2.530 115 I HA 0.903 5.073 4.170 -0.000 0.000 0.297 115 I C -0.009 175.894 176.117 -0.356 0.000 1.011 115 I CA -0.357 60.759 61.300 -0.307 0.000 1.107 115 I CB 2.456 40.207 38.000 -0.415 0.000 1.285 115 I HN 0.203 nan 8.210 nan 0.000 0.436 116 T N 1.535 115.966 114.554 -0.205 0.000 2.916 116 T HA 0.457 4.807 4.350 -0.000 0.000 0.305 116 T C -0.561 174.163 174.700 0.039 0.000 1.119 116 T CA -1.129 60.925 62.100 -0.076 0.000 1.008 116 T CB 1.743 70.580 68.868 -0.051 0.000 1.129 116 T HN 0.687 nan 8.240 nan 0.000 0.480 117 K N 1.195 121.686 120.400 0.152 0.000 2.382 117 K HA 0.133 4.453 4.320 -0.000 0.000 0.275 117 K C 0.955 177.604 176.600 0.081 0.000 1.009 117 K CA -0.372 56.010 56.287 0.158 0.000 0.970 117 K CB 0.436 33.019 32.500 0.138 0.000 0.934 117 K HN 0.793 nan 8.250 nan 0.000 0.479 118 H N 2.071 121.160 119.070 0.031 0.000 2.317 118 H HA -0.029 4.527 4.556 -0.000 0.000 0.304 118 H C -0.000 175.330 175.328 0.004 0.000 1.067 118 H CA 1.053 57.116 56.048 0.026 0.000 1.352 118 H CB 0.160 29.973 29.762 0.085 0.000 1.398 118 H HN 0.668 nan 8.280 nan 0.000 0.510 119 E N 0.202 120.294 120.200 -0.179 0.000 2.529 119 E HA 0.032 4.382 4.350 -0.000 0.000 0.259 119 E C 0.734 177.212 176.600 -0.202 0.000 0.966 119 E CA 0.789 57.052 56.400 -0.228 0.000 0.937 119 E CB -0.158 29.514 29.700 -0.048 0.000 0.923 119 E HN 0.820 nan 8.360 nan 0.000 0.468 120 G N 4.238 112.914 108.800 -0.206 0.000 2.166 120 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 120 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 120 G C 0.639 175.403 174.900 -0.226 0.000 0.986 120 G CA 0.732 45.731 45.100 -0.168 0.000 0.683 120 G HN 0.658 nan 8.290 nan 0.000 0.527 121 N N -0.016 118.482 118.700 -0.336 0.000 2.238 121 N HA 0.172 4.912 4.740 -0.000 0.000 0.222 121 N C 0.292 175.414 175.510 -0.646 0.000 1.133 121 N CA -0.118 52.666 53.050 -0.443 0.000 0.854 121 N CB 0.163 38.404 38.487 -0.411 0.000 1.041 121 N HN 0.538 nan 8.380 nan 0.000 0.510 122 H N -0.943 117.987 119.070 -0.233 0.000 2.771 122 H HA 0.270 4.826 4.556 -0.000 0.000 0.367 122 H C -0.623 174.553 175.328 -0.253 0.000 1.172 122 H CA -0.658 55.278 56.048 -0.188 0.000 1.186 122 H CB 0.692 30.433 29.762 -0.036 0.000 1.790 122 H HN -0.083 nan 8.280 nan 0.000 0.556 123 F N 1.105 121.139 119.950 0.139 0.000 2.456 123 F HA 0.003 4.530 4.527 -0.000 0.000 0.358 123 F C 1.502 177.333 175.800 0.052 0.000 1.095 123 F CA -0.229 57.811 58.000 0.067 0.000 1.216 123 F CB 0.468 39.498 39.000 0.051 0.000 1.125 123 F HN 0.492 nan 8.300 nan 0.000 0.549 124 D N 1.141 121.646 120.400 0.175 0.000 2.149 124 D HA -0.257 4.383 4.640 -0.000 0.000 0.194 124 D C 1.616 177.980 176.300 0.108 0.000 1.001 124 D CA 1.616 55.682 54.000 0.109 0.000 0.849 124 D CB -0.179 40.669 40.800 0.080 0.000 0.939 124 D HN 0.428 nan 8.370 nan 0.000 0.449 125 N N -0.876 117.901 118.700 0.129 0.000 2.383 125 N HA 0.096 4.836 4.740 -0.000 0.000 0.192 125 N C 0.734 176.292 175.510 0.080 0.000 1.141 125 N CA 0.694 53.793 53.050 0.082 0.000 0.851 125 N CB 0.227 38.748 38.487 0.058 0.000 0.976 125 N HN 0.149 nan 8.380 nan 0.000 0.465 126 G N 0.013 108.887 108.800 0.123 0.000 2.203 126 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.263 126 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.263 126 G C -0.118 174.827 174.900 0.075 0.000 1.012 126 G CA 0.208 45.370 45.100 0.105 0.000 0.749 126 G HN 0.404 nan 8.290 nan 0.000 0.512 127 N N -0.589 118.141 118.700 0.050 0.000 2.458 127 N HA 0.600 5.340 4.740 -0.000 0.000 0.271 127 N C 0.567 176.008 175.510 -0.115 0.000 1.210 127 N CA -0.369 52.653 53.050 -0.047 0.000 0.978 127 N CB 0.883 39.309 38.487 -0.102 0.000 1.206 127 N HN 0.211 nan 8.380 nan 0.000 0.536 128 L N 0.865 122.004 121.223 -0.140 0.000 2.343 128 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 128 L C 0.358 177.045 176.870 -0.304 0.000 1.056 128 L CA -0.774 53.977 54.840 -0.149 0.000 0.804 128 L CB 1.077 43.101 42.059 -0.058 0.000 1.203 128 L HN 0.378 nan 8.230 nan 0.000 0.440 129 Q N 2.695 122.301 119.800 -0.324 0.000 2.278 129 Q HA 0.269 4.609 4.340 -0.000 0.000 0.257 129 Q C -0.954 174.964 176.000 -0.137 0.000 0.928 129 Q CA -0.241 55.369 55.803 -0.322 0.000 0.932 129 Q CB 0.994 29.570 28.738 -0.271 0.000 1.221 129 Q HN 0.399 nan 8.270 nan 0.000 0.434 130 N N 2.684 121.307 118.700 -0.129 0.000 2.479 130 N HA 0.367 5.107 4.740 -0.000 0.000 0.285 130 N C -1.290 174.166 175.510 -0.090 0.000 1.075 130 N CA -0.224 52.769 53.050 -0.096 0.000 0.967 130 N CB 1.646 40.076 38.487 -0.094 0.000 1.137 130 N HN 0.351 nan 8.380 nan 0.000 0.472 131 V N 2.803 122.657 119.914 -0.100 0.000 2.444 131 V HA 0.243 4.363 4.120 -0.000 0.000 0.294 131 V C -0.039 175.937 176.094 -0.197 0.000 1.022 131 V CA -0.913 61.318 62.300 -0.115 0.000 0.850 131 V CB 1.764 33.537 31.823 -0.084 0.000 0.992 131 V HN 0.447 nan 8.190 nan 0.000 0.426 132 L N 6.769 127.871 121.223 -0.202 0.000 2.360 132 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 132 L C -0.397 176.248 176.870 -0.375 0.000 1.121 132 L CA 0.545 55.219 54.840 -0.276 0.000 0.845 132 L CB 0.402 42.342 42.059 -0.198 0.000 1.143 132 L HN 0.415 nan 8.230 nan 0.000 0.452 133 I N 6.143 126.353 120.570 -0.600 0.000 2.355 133 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 133 I C 0.133 175.913 176.117 -0.563 0.000 0.999 133 I CA -0.363 60.518 61.300 -0.699 0.000 1.163 133 I CB 1.048 38.300 38.000 -1.246 0.000 1.316 133 I HN 0.604 nan 8.210 nan 0.000 0.454 134 R N 4.566 124.864 120.500 -0.337 0.000 2.265 134 R HA 0.591 4.931 4.340 -0.000 0.000 0.319 134 R C -0.741 175.430 176.300 -0.215 0.000 1.006 134 R CA -0.612 55.335 56.100 -0.255 0.000 0.880 134 R CB 1.997 32.210 30.300 -0.146 0.000 1.077 134 R HN 0.335 nan 8.270 nan 0.000 0.454 135 V N 4.749 124.524 119.914 -0.231 0.000 2.427 135 V HA 0.286 4.406 4.120 -0.000 0.000 0.286 135 V C -0.806 175.107 176.094 -0.301 0.000 1.034 135 V CA -0.632 61.566 62.300 -0.169 0.000 0.893 135 V CB 0.943 32.742 31.823 -0.040 0.000 0.982 135 V HN 0.571 nan 8.190 nan 0.000 0.452 136 Y N 2.321 122.414 120.300 -0.346 0.000 2.341 136 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 136 Y C 0.349 176.139 175.900 -0.183 0.000 0.965 136 Y CA -0.810 57.114 58.100 -0.292 0.000 1.108 136 Y CB 1.729 39.908 38.460 -0.469 0.000 1.180 136 Y HN 0.600 nan 8.280 nan 0.000 0.458 137 E N 3.419 123.640 120.200 0.035 0.000 2.182 137 E HA 0.267 4.617 4.350 -0.000 0.000 0.258 137 E C -0.793 175.863 176.600 0.092 0.000 0.879 137 E CA -0.664 55.781 56.400 0.074 0.000 0.754 137 E CB 0.757 30.518 29.700 0.101 0.000 1.162 137 E HN 0.587 nan 8.360 nan 0.000 0.419 138 N N 3.840 122.602 118.700 0.105 0.000 2.738 138 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 138 N C -0.556 175.012 175.510 0.098 0.000 1.047 138 N CA 1.264 54.369 53.050 0.092 0.000 0.707 138 N CB -0.816 37.715 38.487 0.074 0.000 0.937 138 N HN 0.812 nan 8.380 nan 0.000 0.545 139 K N -2.905 117.577 120.400 0.136 0.000 3.529 139 K HA -0.263 4.057 4.320 -0.000 0.000 0.313 139 K C -0.032 176.706 176.600 0.231 0.000 1.316 139 K CA 1.347 57.740 56.287 0.177 0.000 0.988 139 K CB -0.663 31.900 32.500 0.106 0.000 1.252 139 K HN 0.457 nan 8.250 nan 0.000 0.438 140 R N 1.257 121.849 120.500 0.154 0.000 2.445 140 R HA 0.226 4.566 4.340 -0.000 0.000 0.308 140 R C -0.241 175.987 176.300 -0.121 0.000 0.961 140 R CA -0.529 55.602 56.100 0.052 0.000 0.862 140 R CB 1.167 31.475 30.300 0.013 0.000 1.144 140 R HN 0.167 nan 8.270 nan 0.000 0.447 141 N N 1.537 120.027 118.700 -0.350 0.000 2.406 141 N HA -0.046 4.694 4.740 -0.000 0.000 0.265 141 N C 0.689 176.006 175.510 -0.322 0.000 1.203 141 N CA -0.132 52.507 53.050 -0.686 0.000 0.945 141 N CB 0.775 38.805 38.487 -0.762 0.000 1.165 141 N HN 0.626 nan 8.380 nan 0.000 0.485 142 T N 1.571 115.977 114.554 -0.247 0.000 3.021 142 T HA 0.129 4.479 4.350 -0.000 0.000 0.245 142 T C 0.952 175.598 174.700 -0.091 0.000 1.028 142 T CA 0.256 62.284 62.100 -0.120 0.000 1.139 142 T CB -0.114 68.720 68.868 -0.056 0.000 0.884 142 T HN 0.530 nan 8.240 nan 0.000 0.457 143 I N -1.754 118.762 120.570 -0.090 0.000 3.102 143 I HA 0.810 4.980 4.170 -0.000 0.000 0.310 143 I C -1.761 174.337 176.117 -0.031 0.000 1.246 143 I CA -1.300 59.989 61.300 -0.018 0.000 0.979 143 I CB 2.589 40.638 38.000 0.081 0.000 1.267 143 I HN -0.105 nan 8.210 nan 0.000 0.451 144 S N 2.532 118.233 115.700 0.001 0.000 2.548 144 S HA 0.843 5.313 4.470 -0.000 0.000 0.276 144 S C -1.055 173.538 174.600 -0.011 0.000 1.129 144 S CA -0.582 57.568 58.200 -0.083 0.000 0.931 144 S CB 1.747 64.856 63.200 -0.153 0.000 1.068 144 S HN 0.709 nan 8.310 nan 0.000 0.480 145 F N -0.405 119.377 119.950 -0.279 0.000 2.645 145 F HA 0.763 5.290 4.527 -0.000 0.000 0.310 145 F C -0.839 174.749 175.800 -0.352 0.000 1.102 145 F CA -1.052 56.711 58.000 -0.395 0.000 0.952 145 F CB 1.015 39.506 39.000 -0.848 0.000 1.326 145 F HN 0.383 nan 8.300 nan 0.000 0.456 146 E N 1.667 121.746 120.200 -0.202 0.000 2.191 146 E HA 0.608 4.958 4.350 -0.000 0.000 0.274 146 E C -0.946 175.598 176.600 -0.094 0.000 0.948 146 E CA -1.283 54.992 56.400 -0.207 0.000 0.802 146 E CB 2.727 32.352 29.700 -0.124 0.000 1.137 146 E HN 0.656 nan 8.360 nan 0.000 0.397 147 V N -0.486 119.360 119.914 -0.113 0.000 2.919 147 V HA 0.520 4.640 4.120 -0.000 0.000 0.316 147 V C -0.621 175.448 176.094 -0.042 0.000 1.077 147 V CA -0.916 61.370 62.300 -0.023 0.000 0.977 147 V CB 1.731 33.550 31.823 -0.005 0.000 1.039 147 V HN 0.613 nan 8.190 nan 0.000 0.441 148 Q N 0.619 120.405 119.800 -0.024 0.000 2.377 148 Q HA 0.736 5.076 4.340 -0.000 0.000 0.271 148 Q C -0.888 175.091 176.000 -0.035 0.000 1.077 148 Q CA -0.546 55.239 55.803 -0.031 0.000 0.820 148 Q CB 2.358 31.085 28.738 -0.018 0.000 1.347 148 Q HN 0.955 nan 8.270 nan 0.000 0.444 149 T N -0.237 114.310 114.554 -0.012 0.000 2.894 149 T HA 0.172 4.522 4.350 -0.000 0.000 0.309 149 T C -0.896 173.875 174.700 0.118 0.000 1.208 149 T CA -0.587 61.523 62.100 0.018 0.000 1.016 149 T CB 1.113 69.985 68.868 0.007 0.000 1.192 149 T HN 0.741 nan 8.240 nan 0.000 0.491 150 D N 1.983 122.492 120.400 0.181 0.000 2.369 150 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 150 D C 0.034 176.632 176.300 0.496 0.000 1.077 150 D CA -0.136 54.063 54.000 0.331 0.000 0.842 150 D CB 0.319 41.262 40.800 0.238 0.000 0.947 150 D HN 0.383 nan 8.370 nan 0.000 0.509 151 K N 0.829 121.404 120.400 0.291 0.000 2.159 151 K HA 0.296 4.616 4.320 -0.000 0.000 0.266 151 K C 0.883 177.492 176.600 0.016 0.000 0.975 151 K CA -0.628 55.696 56.287 0.061 0.000 0.865 151 K CB 2.375 34.866 32.500 -0.016 0.000 1.087 151 K HN -0.210 nan 8.250 nan 0.000 0.446 152 K N 0.504 120.713 120.400 -0.318 0.000 2.062 152 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 152 K C 0.860 177.386 176.600 -0.124 0.000 1.051 152 K CA 0.904 56.956 56.287 -0.392 0.000 0.941 152 K CB 0.162 32.310 32.500 -0.587 0.000 0.719 152 K HN 0.364 nan 8.250 nan 0.000 0.440 153 S N 1.357 116.980 115.700 -0.128 0.000 2.520 153 S HA 0.288 4.758 4.470 -0.000 0.000 0.324 153 S C -0.992 173.580 174.600 -0.046 0.000 1.069 153 S CA -0.715 57.448 58.200 -0.061 0.000 1.121 153 S CB 0.953 64.113 63.200 -0.067 0.000 0.971 153 S HN 0.034 nan 8.310 nan 0.000 0.463 154 V N 5.604 125.513 119.914 -0.009 0.000 2.715 154 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 154 V C 0.391 176.479 176.094 -0.011 0.000 1.054 154 V CA -0.450 61.841 62.300 -0.015 0.000 0.928 154 V CB 1.972 33.793 31.823 -0.003 0.000 1.007 154 V HN 1.018 nan 8.190 nan 0.000 0.437 155 T N 3.888 118.420 114.554 -0.035 0.000 2.930 155 T HA 0.348 4.697 4.350 -0.000 0.000 0.306 155 T C 1.266 175.956 174.700 -0.017 0.000 1.045 155 T CA 0.232 62.308 62.100 -0.040 0.000 1.134 155 T CB 1.284 70.113 68.868 -0.064 0.000 0.961 155 T HN 1.283 nan 8.240 nan 0.000 0.545 156 A N 1.483 124.289 122.820 -0.024 0.000 2.019 156 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 156 A C 2.408 180.053 177.584 0.102 0.000 1.164 156 A CA 1.676 53.687 52.037 -0.043 0.000 0.644 156 A CB -0.949 17.874 19.000 -0.294 0.000 0.805 156 A HN 1.004 nan 8.150 nan 0.000 0.449 157 Q N -0.308 119.449 119.800 -0.073 0.000 2.061 157 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 157 Q C 2.075 178.015 176.000 -0.101 0.000 0.984 157 Q CA 1.964 57.542 55.803 -0.375 0.000 0.846 157 Q CB -0.200 28.103 28.738 -0.726 0.000 0.902 157 Q HN 0.807 nan 8.270 nan 0.000 0.421 158 E N -0.055 120.103 120.200 -0.071 0.000 2.085 158 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 158 E C 2.078 178.609 176.600 -0.114 0.000 0.994 158 E CA 1.213 57.489 56.400 -0.206 0.000 0.801 158 E CB -0.098 29.323 29.700 -0.465 0.000 0.743 158 E HN 0.441 nan 8.360 nan 0.000 0.453 159 L N 0.710 121.956 121.223 0.038 0.000 2.056 159 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 159 L C 2.516 179.518 176.870 0.220 0.000 1.078 159 L CA 1.220 56.135 54.840 0.126 0.000 0.749 159 L CB -0.527 41.679 42.059 0.245 0.000 0.901 159 L HN 0.220 nan 8.230 nan 0.000 0.433 160 D N 0.878 121.506 120.400 0.381 0.000 2.084 160 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 160 D C 2.196 178.728 176.300 0.387 0.000 0.990 160 D CA 1.479 55.744 54.000 0.442 0.000 0.826 160 D CB -0.049 41.153 40.800 0.669 0.000 0.971 160 D HN 0.233 nan 8.370 nan 0.000 0.453 161 I N 0.263 121.094 120.570 0.434 0.000 2.151 161 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 161 I C 2.468 178.830 176.117 0.408 0.000 1.080 161 I CA 1.323 62.960 61.300 0.562 0.000 1.339 161 I CB -0.266 38.020 38.000 0.478 0.000 1.039 161 I HN 0.034 nan 8.210 nan 0.000 0.409 162 K N 0.752 121.303 120.400 0.252 0.000 2.097 162 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 162 K C 2.253 179.026 176.600 0.288 0.000 1.049 162 K CA 1.440 57.851 56.287 0.208 0.000 0.933 162 K CB -0.247 32.300 32.500 0.078 0.000 0.717 162 K HN 0.347 nan 8.250 nan 0.000 0.442 163 A N 1.764 124.754 122.820 0.283 0.000 1.873 163 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 163 A C 2.044 179.837 177.584 0.348 0.000 1.186 163 A CA 1.153 53.417 52.037 0.378 0.000 0.616 163 A CB -0.328 18.794 19.000 0.203 0.000 0.823 163 A HN 0.193 nan 8.150 nan 0.000 0.442 164 R N -0.215 120.427 120.500 0.237 0.000 2.115 164 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 164 R C 2.129 178.546 176.300 0.195 0.000 1.111 164 R CA 1.135 57.312 56.100 0.129 0.000 0.976 164 R CB -0.502 29.760 30.300 -0.064 0.000 0.870 164 R HN 0.710 nan 8.270 nan 0.000 0.445 165 N N 0.734 119.608 118.700 0.291 0.000 2.166 165 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 165 N C 1.659 177.261 175.510 0.154 0.000 1.019 165 N CA 1.087 54.295 53.050 0.264 0.000 0.856 165 N CB -0.027 38.639 38.487 0.298 0.000 0.993 165 N HN 0.131 nan 8.380 nan 0.000 0.426 166 F N 1.719 121.656 119.950 -0.023 0.000 2.113 166 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 166 F C 2.227 177.857 175.800 -0.285 0.000 1.103 166 F CA 0.946 58.807 58.000 -0.232 0.000 1.248 166 F CB -0.307 38.355 39.000 -0.563 0.000 0.999 166 F HN -0.037 nan 8.300 nan 0.000 0.475 167 L N -0.035 121.161 121.223 -0.045 0.000 2.191 167 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 167 L C 2.366 179.144 176.870 -0.153 0.000 1.103 167 L CA 0.997 55.770 54.840 -0.112 0.000 0.769 167 L CB -0.609 41.424 42.059 -0.043 0.000 0.908 167 L HN 0.243 nan 8.230 nan 0.000 0.438 168 I N -0.192 120.319 120.570 -0.099 0.000 2.252 168 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 168 I C 2.192 178.264 176.117 -0.074 0.000 1.102 168 I CA 1.153 62.425 61.300 -0.047 0.000 1.385 168 I CB -0.290 37.760 38.000 0.083 0.000 1.064 168 I HN 0.376 nan 8.210 nan 0.000 0.414 169 N N 0.711 119.321 118.700 -0.151 0.000 2.207 169 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 169 N C 1.853 177.202 175.510 -0.268 0.000 1.020 169 N CA 1.008 53.945 53.050 -0.188 0.000 0.858 169 N CB -0.132 38.222 38.487 -0.222 0.000 0.991 169 N HN 0.169 nan 8.380 nan 0.000 0.427 170 K N 1.298 121.424 120.400 -0.457 0.000 2.116 170 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 170 K C 0.832 177.310 176.600 -0.204 0.000 1.052 170 K CA 1.301 57.327 56.287 -0.436 0.000 0.952 170 K CB 0.317 32.338 32.500 -0.797 0.000 0.729 170 K HN -0.133 nan 8.250 nan 0.000 0.446 171 K N 0.400 120.716 120.400 -0.141 0.000 2.501 171 K HA 0.181 4.501 4.320 -0.000 0.000 0.204 171 K C -0.524 176.103 176.600 0.045 0.000 1.067 171 K CA -0.110 56.173 56.287 -0.007 0.000 1.060 171 K CB 0.440 32.976 32.500 0.061 0.000 0.873 171 K HN 0.098 nan 8.250 nan 0.000 0.540 172 N N 1.534 120.225 118.700 -0.014 0.000 2.716 172 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 172 N C 0.817 176.354 175.510 0.046 0.000 1.033 172 N CA 0.387 53.446 53.050 0.016 0.000 0.727 172 N CB -1.284 37.212 38.487 0.015 0.000 0.950 172 N HN 0.168 nan 8.380 nan 0.000 0.541 173 L N -0.749 120.451 121.223 -0.039 0.000 2.010 173 L HA -0.146 4.194 4.340 -0.000 0.000 0.219 173 L C 0.169 176.882 176.870 -0.263 0.000 1.077 173 L CA 1.981 56.689 54.840 -0.219 0.000 0.773 173 L CB -0.175 41.537 42.059 -0.579 0.000 0.892 173 L HN 0.396 nan 8.230 nan 0.000 0.436 174 Y N -0.971 119.382 120.300 0.089 0.000 2.462 174 Y HA 0.568 5.118 4.550 -0.000 0.000 0.346 174 Y C 0.214 176.160 175.900 0.076 0.000 0.976 174 Y CA -1.188 56.950 58.100 0.064 0.000 1.044 174 Y CB 1.381 39.863 38.460 0.036 0.000 1.230 174 Y HN 0.064 nan 8.280 nan 0.000 0.455 175 E N 1.104 121.444 120.200 0.234 0.000 2.412 175 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 175 E C -0.110 176.604 176.600 0.190 0.000 0.933 175 E CA -0.867 55.648 56.400 0.191 0.000 0.823 175 E CB 1.496 31.284 29.700 0.148 0.000 1.352 175 E HN 0.575 nan 8.360 nan 0.000 0.406 176 F N 1.516 121.519 119.950 0.087 0.000 2.075 176 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 176 F C 1.940 177.782 175.800 0.071 0.000 1.113 176 F CA 2.190 60.235 58.000 0.075 0.000 1.218 176 F CB -0.106 38.926 39.000 0.054 0.000 0.984 176 F HN 0.474 nan 8.300 nan 0.000 0.472 177 N N -1.578 117.174 118.700 0.087 0.000 2.132 177 N HA -0.079 4.661 4.740 -0.000 0.000 0.187 177 N C 1.009 176.506 175.510 -0.020 0.000 1.038 177 N CA 0.996 54.035 53.050 -0.018 0.000 0.846 177 N CB 0.060 38.613 38.487 0.110 0.000 1.012 177 N HN 0.345 nan 8.380 nan 0.000 0.429 178 S N -1.622 114.111 115.700 0.055 0.000 3.341 178 S HA 0.442 4.912 4.470 -0.000 0.000 0.326 178 S C -1.598 173.076 174.600 0.122 0.000 1.178 178 S CA -0.639 57.617 58.200 0.094 0.000 1.002 178 S CB 1.077 64.325 63.200 0.080 0.000 1.385 178 S HN 0.198 nan 8.310 nan 0.000 0.710 179 S N 0.663 116.439 115.700 0.126 0.000 2.548 179 S HA 0.653 5.123 4.470 -0.000 0.000 0.286 179 S C -2.388 172.238 174.600 0.043 0.000 1.098 179 S CA -1.495 56.788 58.200 0.138 0.000 0.930 179 S CB 1.838 65.179 63.200 0.235 0.000 1.070 179 S HN 0.544 nan 8.310 nan 0.000 0.480 180 P HA 0.117 nan 4.420 nan 0.000 0.245 180 P C -0.679 176.352 177.300 -0.448 0.000 1.212 180 P CA 0.395 63.326 63.100 -0.281 0.000 0.774 180 P CB -0.206 31.251 31.700 -0.405 0.000 0.999 181 Y N -0.380 119.932 120.300 0.020 0.000 2.446 181 Y HA 0.289 4.839 4.550 -0.000 0.000 0.338 181 Y C 1.802 177.732 175.900 0.051 0.000 1.055 181 Y CA -0.722 57.392 58.100 0.025 0.000 1.101 181 Y CB 1.594 40.057 38.460 0.004 0.000 1.221 181 Y HN -0.265 nan 8.280 nan 0.000 0.460 182 E N 0.494 120.815 120.200 0.201 0.000 2.127 182 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 182 E C -0.175 176.527 176.600 0.170 0.000 0.964 182 E CA 0.961 57.452 56.400 0.152 0.000 0.832 182 E CB 0.409 30.177 29.700 0.113 0.000 0.790 182 E HN 0.628 nan 8.360 nan 0.000 0.465 183 T N -0.941 113.720 114.554 0.178 0.000 2.906 183 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 183 T C -0.953 173.833 174.700 0.143 0.000 1.075 183 T CA -0.260 61.939 62.100 0.165 0.000 1.005 183 T CB 1.757 70.711 68.868 0.143 0.000 1.136 183 T HN 0.219 nan 8.240 nan 0.000 0.498 184 G N 1.803 110.700 108.800 0.161 0.000 2.716 184 G HA2 0.575 4.535 3.960 -0.000 0.000 0.299 184 G HA3 0.575 4.535 3.960 -0.000 0.000 0.299 184 G C -2.119 172.918 174.900 0.230 0.000 1.450 184 G CA -0.765 44.392 45.100 0.095 0.000 0.968 184 G HN 0.783 nan 8.290 nan 0.000 0.566 185 Y N 0.369 120.713 120.300 0.073 0.000 2.544 185 Y HA 0.800 5.350 4.550 -0.000 0.000 0.342 185 Y C -1.235 174.751 175.900 0.142 0.000 1.062 185 Y CA -1.774 56.419 58.100 0.156 0.000 1.023 185 Y CB 1.758 40.258 38.460 0.067 0.000 1.308 185 Y HN 0.648 nan 8.280 nan 0.000 0.457 186 I N 4.237 125.009 120.570 0.338 0.000 2.354 186 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 186 I C -1.111 175.118 176.117 0.187 0.000 0.989 186 I CA -0.795 60.585 61.300 0.133 0.000 1.188 186 I CB 1.055 39.134 38.000 0.132 0.000 1.342 186 I HN 0.851 nan 8.210 nan 0.000 0.457 187 K N 7.206 127.610 120.400 0.007 0.000 2.292 187 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 187 K C -1.818 174.579 176.600 -0.338 0.000 0.940 187 K CA -0.517 55.772 56.287 0.004 0.000 0.811 187 K CB 1.169 33.752 32.500 0.138 0.000 1.120 187 K HN 0.424 nan 8.250 nan 0.000 0.428 188 F N 4.298 123.928 119.950 -0.533 0.000 2.422 188 F HA 0.471 4.998 4.527 -0.000 0.000 0.333 188 F C 0.121 175.679 175.800 -0.403 0.000 1.095 188 F CA -0.755 56.890 58.000 -0.592 0.000 1.038 188 F CB 1.257 39.577 39.000 -1.133 0.000 1.156 188 F HN 0.262 nan 8.300 nan 0.000 0.483 189 I N 2.771 123.312 120.570 -0.049 0.000 2.448 189 I HA 0.240 4.410 4.170 -0.000 0.000 0.281 189 I C -0.494 175.654 176.117 0.052 0.000 1.027 189 I CA -0.525 60.776 61.300 0.002 0.000 1.111 189 I CB 1.187 39.176 38.000 -0.018 0.000 1.236 189 I HN 0.580 nan 8.210 nan 0.000 0.452 190 E N 4.277 124.537 120.200 0.099 0.000 2.349 190 E HA 0.073 4.423 4.350 -0.000 0.000 0.262 190 E C 0.565 177.206 176.600 0.068 0.000 1.088 190 E CA -0.406 56.058 56.400 0.108 0.000 0.899 190 E CB 0.810 30.598 29.700 0.147 0.000 1.044 190 E HN 0.560 nan 8.360 nan 0.000 0.420 191 N N 1.933 120.668 118.700 0.058 0.000 2.609 191 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 191 N C 0.320 175.852 175.510 0.036 0.000 1.157 191 N CA 0.543 53.617 53.050 0.040 0.000 0.918 191 N CB -0.190 38.318 38.487 0.035 0.000 0.978 191 N HN 0.403 nan 8.380 nan 0.000 0.448 192 N N -1.334 117.392 118.700 0.045 0.000 2.203 192 N HA 0.167 4.907 4.740 -0.000 0.000 0.207 192 N C 1.116 176.650 175.510 0.039 0.000 1.130 192 N CA 0.381 53.453 53.050 0.037 0.000 0.861 192 N CB 0.003 38.512 38.487 0.037 0.000 1.005 192 N HN 0.244 nan 8.380 nan 0.000 0.507 193 G N 0.305 109.131 108.800 0.044 0.000 2.217 193 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.246 193 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.246 193 G C -0.157 174.778 174.900 0.059 0.000 0.990 193 G CA 0.084 45.210 45.100 0.042 0.000 0.627 193 G HN 0.652 nan 8.290 nan 0.000 0.522 194 N N 1.496 120.244 118.700 0.080 0.000 2.492 194 N HA 0.408 5.148 4.740 -0.000 0.000 0.262 194 N C 0.180 175.787 175.510 0.161 0.000 1.202 194 N CA 1.339 54.458 53.050 0.115 0.000 0.926 194 N CB 0.593 39.153 38.487 0.123 0.000 1.078 194 N HN 0.562 nan 8.380 nan 0.000 0.454 195 T N 0.465 115.125 114.554 0.176 0.000 2.906 195 T HA 0.727 5.077 4.350 -0.000 0.000 0.295 195 T C -0.598 174.277 174.700 0.292 0.000 1.061 195 T CA -0.791 61.408 62.100 0.167 0.000 1.000 195 T CB 1.172 70.096 68.868 0.094 0.000 1.103 195 T HN 0.459 nan 8.240 nan 0.000 0.486 196 F N -0.667 119.344 119.950 0.102 0.000 2.693 196 F HA 0.867 5.394 4.527 -0.000 0.000 0.309 196 F C -1.929 173.921 175.800 0.083 0.000 1.129 196 F CA -1.445 56.556 58.000 0.003 0.000 0.948 196 F CB 1.234 40.141 39.000 -0.155 0.000 1.315 196 F HN 0.944 nan 8.300 nan 0.000 0.447 197 W N 0.618 121.898 121.300 -0.034 0.000 3.075 197 W HA 0.724 5.384 4.660 -0.000 0.000 0.334 197 W C -2.754 173.718 176.519 -0.079 0.000 1.243 197 W CA -1.911 55.368 57.345 -0.110 0.000 1.170 197 W CB 0.845 30.311 29.460 0.010 0.000 1.452 197 W HN 0.774 nan 8.180 nan 0.000 0.572 198 Y N 0.983 121.574 120.300 0.486 0.000 2.425 198 Y HA 0.182 4.732 4.550 -0.000 0.000 0.344 198 Y C 0.209 176.409 175.900 0.499 0.000 0.969 198 Y CA -1.092 57.169 58.100 0.268 0.000 1.052 198 Y CB 2.042 40.654 38.460 0.252 0.000 1.215 198 Y HN 0.238 nan 8.280 nan 0.000 0.451 199 D N 3.251 123.973 120.400 0.537 0.000 2.343 199 D HA 0.122 4.762 4.640 -0.000 0.000 0.255 199 D C 0.254 176.845 176.300 0.485 0.000 1.187 199 D CA 0.167 54.466 54.000 0.498 0.000 0.875 199 D CB 1.158 42.095 40.800 0.228 0.000 1.136 199 D HN 0.639 nan 8.370 nan 0.000 0.469 200 M N 2.695 122.553 119.600 0.429 0.000 2.618 200 M HA 0.065 4.545 4.480 -0.000 0.000 0.240 200 M C 0.210 176.689 176.300 0.299 0.000 1.123 200 M CA 0.406 55.940 55.300 0.390 0.000 1.060 200 M CB 0.226 32.989 32.600 0.271 0.000 1.535 200 M HN 0.193 nan 8.290 nan 0.000 0.507 201 M N 1.417 121.177 119.600 0.268 0.000 2.472 201 M HA 0.459 4.939 4.480 -0.000 0.000 0.331 201 M C -2.360 173.982 176.300 0.070 0.000 1.170 201 M CA -2.710 52.664 55.300 0.123 0.000 1.009 201 M CB 1.048 33.760 32.600 0.186 0.000 1.672 201 M HN -0.235 nan 8.290 nan 0.000 0.453 202 P HA 0.185 nan 4.420 nan 0.000 0.272 202 P C -0.786 176.338 177.300 -0.293 0.000 1.223 202 P CA -0.296 62.524 63.100 -0.467 0.000 0.784 202 P CB 0.373 31.224 31.700 -1.414 0.000 0.923 203 A N 4.650 127.321 122.820 -0.247 0.000 2.483 203 A HA 0.338 4.658 4.320 -0.000 0.000 0.238 203 A C -1.731 175.770 177.584 -0.139 0.000 1.070 203 A CA -1.088 50.631 52.037 -0.530 0.000 0.770 203 A CB -1.367 17.502 19.000 -0.218 0.000 1.008 203 A HN 0.474 nan 8.150 nan 0.000 0.497 204 P HA 0.386 nan 4.420 nan 0.000 0.268 204 P C 0.460 177.832 177.300 0.121 0.000 1.208 204 P CA 1.178 64.320 63.100 0.071 0.000 0.777 204 P CB 0.699 32.420 31.700 0.035 0.000 0.875 205 G N 2.172 111.049 108.800 0.130 0.000 2.315 205 G HA2 0.057 4.017 3.960 -0.000 0.000 0.296 205 G HA3 0.057 4.017 3.960 -0.000 0.000 0.296 205 G C -0.725 174.168 174.900 -0.011 0.000 1.289 205 G CA 0.116 45.260 45.100 0.073 0.000 0.996 205 G HN 0.546 nan 8.290 nan 0.000 0.487 206 D N -0.865 119.513 120.400 -0.037 0.000 2.469 206 D HA 0.276 4.916 4.640 -0.000 0.000 0.215 206 D C 0.422 176.675 176.300 -0.077 0.000 1.154 206 D CA 0.103 54.017 54.000 -0.143 0.000 0.832 206 D CB 0.683 41.423 40.800 -0.101 0.000 1.008 206 D HN 0.329 nan 8.370 nan 0.000 0.506 207 K N 0.825 121.269 120.400 0.072 0.000 2.668 207 K HA 0.204 4.524 4.320 -0.000 0.000 0.246 207 K C -1.621 175.154 176.600 0.293 0.000 0.976 207 K CA -0.752 55.619 56.287 0.140 0.000 0.902 207 K CB 1.148 33.692 32.500 0.074 0.000 1.172 207 K HN -0.020 nan 8.250 nan 0.000 0.452 208 F N 3.203 123.291 119.950 0.230 0.000 2.504 208 F HA 0.144 4.671 4.527 -0.000 0.000 0.369 208 F C 0.393 176.224 175.800 0.053 0.000 1.082 208 F CA -0.488 57.604 58.000 0.154 0.000 1.216 208 F CB 0.557 39.624 39.000 0.113 0.000 1.108 208 F HN 0.356 nan 8.300 nan 0.000 0.554 209 D N 6.014 126.096 120.400 -0.530 0.000 2.467 209 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 209 D C 0.718 176.506 176.300 -0.853 0.000 1.103 209 D CA -0.014 53.691 54.000 -0.490 0.000 0.886 209 D CB 0.940 41.594 40.800 -0.242 0.000 1.025 209 D HN 0.753 nan 8.370 nan 0.000 0.514 210 Q N 1.300 120.624 119.800 -0.793 0.000 2.061 210 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 210 Q C 1.785 177.493 176.000 -0.487 0.000 0.984 210 Q CA 1.426 56.861 55.803 -0.614 0.000 0.846 210 Q CB -0.048 28.564 28.738 -0.210 0.000 0.902 210 Q HN 0.418 nan 8.270 nan 0.000 0.421 211 S N 0.742 116.059 115.700 -0.638 0.000 2.359 211 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 211 S C 1.942 176.348 174.600 -0.323 0.000 1.035 211 S CA 1.634 59.385 58.200 -0.749 0.000 1.018 211 S CB -0.117 62.702 63.200 -0.636 0.000 0.876 211 S HN 0.287 nan 8.310 nan 0.000 0.448 212 K N -1.130 119.105 120.400 -0.275 0.000 2.147 212 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 212 K C 2.064 178.519 176.600 -0.241 0.000 1.049 212 K CA 1.461 57.619 56.287 -0.216 0.000 0.936 212 K CB -0.368 32.046 32.500 -0.143 0.000 0.722 212 K HN 0.580 nan 8.250 nan 0.000 0.446 213 Y N 1.158 121.256 120.300 -0.337 0.000 2.184 213 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 213 Y C 1.613 177.325 175.900 -0.314 0.000 1.129 213 Y CA 1.318 59.280 58.100 -0.231 0.000 1.144 213 Y CB -0.090 38.310 38.460 -0.099 0.000 0.995 213 Y HN -0.037 nan 8.280 nan 0.000 0.513 214 L N 0.109 121.146 121.223 -0.311 0.000 2.362 214 L HA -0.214 4.126 4.340 -0.000 0.000 0.219 214 L C 2.534 178.937 176.870 -0.778 0.000 1.134 214 L CA 1.132 55.761 54.840 -0.353 0.000 0.807 214 L CB -0.492 41.656 42.059 0.148 0.000 0.927 214 L HN 0.382 nan 8.230 nan 0.000 0.447 215 M N 0.516 119.444 119.600 -1.119 0.000 2.346 215 M HA -0.238 4.242 4.480 -0.000 0.000 0.263 215 M C 2.289 178.071 176.300 -0.862 0.000 1.064 215 M CA 1.477 55.863 55.300 -1.524 0.000 1.083 215 M CB -0.047 31.997 32.600 -0.928 0.000 1.399 215 M HN 0.372 nan 8.290 nan 0.000 0.435 216 M N -1.799 117.322 119.600 -0.798 0.000 2.446 216 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 216 M C 0.575 176.530 176.300 -0.574 0.000 1.066 216 M CA 1.608 56.496 55.300 -0.686 0.000 1.087 216 M CB -1.028 31.061 32.600 -0.852 0.000 1.406 216 M HN 0.232 nan 8.290 nan 0.000 0.459 217 Y N 1.851 121.899 120.300 -0.420 0.000 2.466 217 Y HA 0.072 4.622 4.550 -0.000 0.000 0.272 217 Y C 1.861 177.678 175.900 -0.137 0.000 1.169 217 Y CA -0.344 57.601 58.100 -0.257 0.000 1.285 217 Y CB -0.441 37.935 38.460 -0.139 0.000 1.078 217 Y HN 0.513 nan 8.280 nan 0.000 0.523 218 N N 0.259 118.930 118.700 -0.048 0.000 2.520 218 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 218 N C 0.757 176.262 175.510 -0.008 0.000 1.068 218 N CA 1.485 54.546 53.050 0.018 0.000 0.911 218 N CB -0.573 37.907 38.487 -0.012 0.000 0.961 218 N HN 0.434 nan 8.380 nan 0.000 0.446 219 D N -0.308 120.069 120.400 -0.038 0.000 2.363 219 D HA -0.126 4.514 4.640 -0.000 0.000 0.220 219 D C 0.308 176.591 176.300 -0.029 0.000 0.994 219 D CA -0.007 53.967 54.000 -0.044 0.000 0.890 219 D CB -0.973 39.776 40.800 -0.085 0.000 0.906 219 D HN 0.394 nan 8.370 nan 0.000 0.530 220 N N -0.110 118.580 118.700 -0.015 0.000 2.714 220 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 220 N C -0.573 174.908 175.510 -0.047 0.000 1.117 220 N CA 0.434 53.466 53.050 -0.031 0.000 0.719 220 N CB -0.727 37.741 38.487 -0.031 0.000 1.081 220 N HN 0.198 nan 8.380 nan 0.000 0.557 221 K N 1.624 121.980 120.400 -0.074 0.000 2.491 221 K HA 0.023 4.343 4.320 -0.000 0.000 0.279 221 K C 0.015 176.558 176.600 -0.095 0.000 1.026 221 K CA 0.675 56.879 56.287 -0.139 0.000 1.070 221 K CB 0.442 32.767 32.500 -0.292 0.000 0.887 221 K HN 0.265 nan 8.250 nan 0.000 0.481 222 T N 0.755 115.266 114.554 -0.071 0.000 2.932 222 T HA 0.721 5.070 4.350 -0.000 0.000 0.289 222 T C -0.265 174.439 174.700 0.008 0.000 1.039 222 T CA -0.542 61.542 62.100 -0.026 0.000 1.024 222 T CB 1.386 70.246 68.868 -0.013 0.000 1.090 222 T HN 0.524 nan 8.240 nan 0.000 0.496 223 V N -1.592 118.351 119.914 0.048 0.000 3.130 223 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 223 V C -1.169 174.969 176.094 0.073 0.000 1.158 223 V CA -1.238 61.119 62.300 0.094 0.000 1.029 223 V CB 1.824 33.755 31.823 0.181 0.000 1.057 223 V HN 0.964 nan 8.190 nan 0.000 0.436 224 D N 1.690 122.135 120.400 0.075 0.000 2.352 224 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 224 D C 1.515 177.868 176.300 0.089 0.000 1.224 224 D CA 0.759 54.796 54.000 0.062 0.000 0.879 224 D CB 1.488 42.319 40.800 0.052 0.000 1.057 224 D HN 0.901 nan 8.370 nan 0.000 0.491 225 S N 3.896 119.659 115.700 0.105 0.000 2.387 225 S HA -0.294 4.176 4.470 -0.000 0.000 0.230 225 S C 1.787 176.457 174.600 0.118 0.000 1.035 225 S CA 0.979 59.254 58.200 0.125 0.000 1.014 225 S CB -0.247 63.056 63.200 0.172 0.000 0.836 225 S HN 0.573 nan 8.310 nan 0.000 0.466 226 K N 1.241 121.735 120.400 0.157 0.000 2.288 226 K HA -0.033 4.286 4.320 -0.000 0.000 0.201 226 K C 1.837 178.475 176.600 0.062 0.000 1.048 226 K CA 1.400 57.759 56.287 0.120 0.000 0.956 226 K CB -0.126 32.484 32.500 0.182 0.000 0.746 226 K HN 0.641 nan 8.250 nan 0.000 0.461 227 S N -1.029 114.708 115.700 0.061 0.000 2.589 227 S HA 0.097 4.567 4.470 -0.000 0.000 0.235 227 S C 0.430 175.052 174.600 0.037 0.000 1.051 227 S CA -0.566 57.658 58.200 0.041 0.000 0.978 227 S CB 0.306 63.532 63.200 0.043 0.000 0.929 227 S HN 0.029 nan 8.310 nan 0.000 0.523 228 V N 2.691 122.637 119.914 0.053 0.000 2.843 228 V HA 0.350 4.470 4.120 -0.000 0.000 0.305 228 V C -0.585 175.515 176.094 0.009 0.000 1.065 228 V CA 0.120 62.457 62.300 0.062 0.000 1.116 228 V CB 0.876 32.774 31.823 0.126 0.000 0.968 228 V HN 0.456 nan 8.190 nan 0.000 0.487 229 K N 6.462 126.853 120.400 -0.015 0.000 2.259 229 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 229 K C -1.231 175.276 176.600 -0.155 0.000 0.936 229 K CA -0.509 55.732 56.287 -0.077 0.000 0.810 229 K CB 2.221 34.687 32.500 -0.057 0.000 1.143 229 K HN 0.560 nan 8.250 nan 0.000 0.427 230 I N 1.820 122.248 120.570 -0.237 0.000 2.545 230 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 230 I C -0.788 175.149 176.117 -0.301 0.000 1.040 230 I CA -0.687 60.376 61.300 -0.395 0.000 1.068 230 I CB 2.263 39.940 38.000 -0.538 0.000 1.251 230 I HN 0.517 nan 8.210 nan 0.000 0.424 231 E N 4.891 124.926 120.200 -0.275 0.000 2.224 231 E HA 0.500 4.850 4.350 -0.000 0.000 0.265 231 E C -1.418 175.053 176.600 -0.214 0.000 0.878 231 E CA -0.706 55.586 56.400 -0.180 0.000 0.759 231 E CB 3.215 32.881 29.700 -0.056 0.000 1.164 231 E HN 0.199 nan 8.360 nan 0.000 0.414 232 V N 3.415 123.178 119.914 -0.252 0.000 2.347 232 V HA 0.235 4.355 4.120 -0.000 0.000 0.280 232 V C -0.959 174.898 176.094 -0.395 0.000 1.021 232 V CA -0.712 61.435 62.300 -0.255 0.000 0.847 232 V CB 0.773 32.494 31.823 -0.170 0.000 0.990 232 V HN 0.657 nan 8.190 nan 0.000 0.444 233 H N 5.325 124.054 119.070 -0.567 0.000 2.638 233 H HA 0.626 5.182 4.556 -0.000 0.000 0.303 233 H C -0.626 174.434 175.328 -0.447 0.000 1.034 233 H CA -0.538 55.157 56.048 -0.589 0.000 1.225 233 H CB 0.936 30.056 29.762 -1.069 0.000 1.394 233 H HN 0.317 nan 8.280 nan 0.000 0.477 234 L N 2.357 123.475 121.223 -0.175 0.000 2.319 234 L HA 0.643 4.983 4.340 -0.000 0.000 0.267 234 L C 0.567 177.462 176.870 0.042 0.000 1.011 234 L CA -0.771 53.984 54.840 -0.140 0.000 0.818 234 L CB 1.646 43.426 42.059 -0.464 0.000 1.316 234 L HN 0.708 nan 8.230 nan 0.000 0.432 235 T N -3.693 110.949 114.554 0.147 0.000 2.912 235 T HA 0.495 4.845 4.350 -0.000 0.000 0.299 235 T C 0.438 175.283 174.700 0.240 0.000 1.052 235 T CA 0.037 62.244 62.100 0.178 0.000 0.996 235 T CB 1.874 70.815 68.868 0.122 0.000 1.070 235 T HN 0.715 nan 8.240 nan 0.000 0.465 236 T N -1.075 113.577 114.554 0.163 0.000 3.001 236 T HA 0.139 4.489 4.350 -0.000 0.000 0.251 236 T C 1.721 176.456 174.700 0.058 0.000 1.040 236 T CA 0.378 62.522 62.100 0.073 0.000 0.985 236 T CB -0.463 68.401 68.868 -0.007 0.000 1.011 236 T HN 0.952 nan 8.240 nan 0.000 0.509 237 K N 1.976 122.420 120.400 0.073 0.000 2.732 237 K HA -0.479 3.841 4.320 -0.000 0.000 0.194 237 K C 1.852 178.476 176.600 0.041 0.000 0.789 237 K CA 2.418 58.739 56.287 0.057 0.000 0.981 237 K CB -1.686 30.852 32.500 0.065 0.000 1.397 237 K HN 0.402 nan 8.250 nan 0.000 0.591 238 N N 2.307 121.032 118.700 0.041 0.000 2.039 238 N HA -0.055 4.685 4.740 -0.000 0.000 0.193 238 N C 0.885 176.407 175.510 0.020 0.000 1.044 238 N CA 2.053 55.122 53.050 0.031 0.000 0.847 238 N CB 0.166 38.674 38.487 0.035 0.000 1.030 238 N HN 0.575 nan 8.380 nan 0.000 0.422 239 G N 0.000 108.808 108.800 0.013 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925