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 1bx2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEEHVIIQAE FYLNPDQSGE FMFDFDGDEI FHVDMAKKET VWRLEEFGRF DATA SEQUENCE ASFEAQGALA NIAVDKANLE IMTKRSNYTP ITNVPPEVTV LTNSPVELRE DATA SEQUENCE PNVLIcFIDK FTPPVVNVTW LRNGKPVTTG VSETVFLPRE DHLFRKFHYL DATA SEQUENCE PFLPSTEDVY DcRVEHWGLD EPLLKHWEFD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.580 176.600 -0.033 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.027 0.000 0.838 2 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 3 E N 0.132 120.301 120.200 -0.053 0.000 2.406 3 E HA 0.298 4.648 4.350 -0.000 0.000 0.297 3 E C -0.212 176.317 176.600 -0.118 0.000 0.917 3 E CA -0.146 56.216 56.400 -0.063 0.000 0.795 3 E CB 1.832 31.497 29.700 -0.060 0.000 1.285 3 E HN 0.646 nan 8.360 nan 0.000 0.400 4 E N 2.468 122.592 120.200 -0.125 0.000 2.014 4 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 4 E C 0.173 176.399 176.600 -0.622 0.000 0.980 4 E CA 0.963 57.178 56.400 -0.308 0.000 0.807 4 E CB 0.309 29.946 29.700 -0.105 0.000 0.770 4 E HN 0.473 nan 8.360 nan 0.000 0.451 5 H N -1.733 117.312 119.070 -0.042 0.000 2.977 5 H HA 0.507 5.063 4.556 -0.000 0.000 0.350 5 H C -1.146 174.106 175.328 -0.128 0.000 1.238 5 H CA -0.811 55.156 56.048 -0.137 0.000 1.124 5 H CB 1.847 31.576 29.762 -0.055 0.000 1.866 5 H HN -0.129 nan 8.280 nan 0.000 0.550 6 V N 2.318 122.173 119.914 -0.098 0.000 2.777 6 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 6 V C -0.315 175.746 176.094 -0.056 0.000 1.112 6 V CA -0.600 61.663 62.300 -0.061 0.000 0.917 6 V CB 2.422 34.192 31.823 -0.089 0.000 1.018 6 V HN 0.500 nan 8.190 nan 0.000 0.426 7 I N 5.067 125.671 120.570 0.057 0.000 2.474 7 I HA 0.608 4.778 4.170 -0.000 0.000 0.294 7 I C -0.920 175.203 176.117 0.010 0.000 1.005 7 I CA -0.602 60.778 61.300 0.132 0.000 1.113 7 I CB 2.084 40.246 38.000 0.270 0.000 1.289 7 I HN 0.441 nan 8.210 nan 0.000 0.436 8 I N 5.122 125.641 120.570 -0.085 0.000 2.533 8 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 8 I C -0.526 175.244 176.117 -0.578 0.000 1.056 8 I CA -0.531 60.622 61.300 -0.246 0.000 1.057 8 I CB 2.227 40.117 38.000 -0.183 0.000 1.240 8 I HN 0.549 nan 8.210 nan 0.000 0.423 9 Q N 5.813 125.177 119.800 -0.726 0.000 2.400 9 Q HA 0.716 5.056 4.340 -0.000 0.000 0.255 9 Q C -1.333 174.266 176.000 -0.669 0.000 1.008 9 Q CA -0.546 54.569 55.803 -1.147 0.000 0.841 9 Q CB 1.536 29.612 28.738 -1.103 0.000 1.220 9 Q HN 0.803 nan 8.270 nan 0.000 0.474 10 A N 4.398 126.855 122.820 -0.605 0.000 2.340 10 A HA 0.761 5.081 4.320 -0.000 0.000 0.331 10 A C -1.007 176.373 177.584 -0.340 0.000 1.140 10 A CA -0.540 51.292 52.037 -0.342 0.000 0.801 10 A CB 1.096 19.985 19.000 -0.185 0.000 1.234 10 A HN 0.871 nan 8.150 nan 0.000 0.469 11 E N -0.039 120.078 120.200 -0.140 0.000 2.445 11 E HA 0.759 5.109 4.350 -0.000 0.000 0.279 11 E C -1.344 175.356 176.600 0.166 0.000 1.018 11 E CA -0.724 55.638 56.400 -0.064 0.000 0.816 11 E CB 1.947 31.608 29.700 -0.064 0.000 1.356 11 E HN 1.052 nan 8.360 nan 0.000 0.462 12 F N -1.274 118.735 119.950 0.097 0.000 2.769 12 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 12 F C -2.397 173.483 175.800 0.135 0.000 1.146 12 F CA -1.057 57.012 58.000 0.115 0.000 0.934 12 F CB 0.994 40.066 39.000 0.119 0.000 1.283 12 F HN 0.534 nan 8.300 nan 0.000 0.443 13 Y N 2.583 123.123 120.300 0.400 0.000 2.442 13 Y HA 0.777 5.327 4.550 -0.000 0.000 0.344 13 Y C -1.919 174.161 175.900 0.301 0.000 0.976 13 Y CA -1.244 57.017 58.100 0.267 0.000 1.040 13 Y CB 2.096 40.632 38.460 0.126 0.000 1.228 13 Y HN 0.942 nan 8.280 nan 0.000 0.451 14 L N 6.056 127.308 121.223 0.048 0.000 2.409 14 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 14 L C -1.773 175.159 176.870 0.103 0.000 0.980 14 L CA -0.288 54.613 54.840 0.103 0.000 0.826 14 L CB 1.381 43.458 42.059 0.031 0.000 1.268 14 L HN 0.646 nan 8.230 nan 0.000 0.407 15 N N 4.278 123.083 118.700 0.175 0.000 2.319 15 N HA 0.575 5.315 4.740 -0.000 0.000 0.305 15 N C -1.956 173.615 175.510 0.103 0.000 1.103 15 N CA -1.431 51.720 53.050 0.167 0.000 0.815 15 N CB 2.018 40.619 38.487 0.189 0.000 1.288 15 N HN 0.418 nan 8.380 nan 0.000 0.493 16 P HA 0.030 nan 4.420 nan 0.000 0.222 16 P C 0.007 177.365 177.300 0.097 0.000 1.153 16 P CA 0.833 63.984 63.100 0.085 0.000 0.798 16 P CB 0.334 32.062 31.700 0.046 0.000 0.796 17 D N 0.101 120.558 120.400 0.094 0.000 2.254 17 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 17 D C 0.586 176.914 176.300 0.048 0.000 0.998 17 D CA 0.952 55.002 54.000 0.083 0.000 0.885 17 D CB -0.697 40.161 40.800 0.097 0.000 0.915 17 D HN 0.253 nan 8.370 nan 0.000 0.460 18 Q N -0.836 118.993 119.800 0.048 0.000 2.475 18 Q HA -0.193 4.147 4.340 -0.000 0.000 0.280 18 Q C -0.978 174.881 176.000 -0.234 0.000 1.234 18 Q CA 0.584 56.417 55.803 0.051 0.000 0.873 18 Q CB -1.578 27.261 28.738 0.168 0.000 1.256 18 Q HN 0.509 nan 8.270 nan 0.000 0.475 19 S N -1.555 113.904 115.700 -0.402 0.000 2.472 19 S HA 0.868 5.338 4.470 -0.000 0.000 0.303 19 S C 0.243 174.493 174.600 -0.582 0.000 1.099 19 S CA -0.126 57.869 58.200 -0.343 0.000 1.077 19 S CB 2.397 65.538 63.200 -0.098 0.000 1.031 19 S HN 0.370 nan 8.310 nan 0.000 0.487 20 G N 0.428 108.927 108.800 -0.502 0.000 2.714 20 G HA2 0.711 4.671 3.960 -0.000 0.000 0.292 20 G HA3 0.711 4.671 3.960 -0.000 0.000 0.292 20 G C -1.504 173.030 174.900 -0.610 0.000 1.308 20 G CA -0.889 43.871 45.100 -0.567 0.000 0.964 20 G HN 0.890 nan 8.290 nan 0.000 0.484 21 E N -1.359 118.390 120.200 -0.752 0.000 2.375 21 E HA 0.547 4.897 4.350 -0.000 0.000 0.280 21 E C -2.354 174.154 176.600 -0.154 0.000 0.972 21 E CA -0.760 55.356 56.400 -0.472 0.000 0.782 21 E CB 2.406 31.666 29.700 -0.733 0.000 1.229 21 E HN 0.339 nan 8.360 nan 0.000 0.439 22 F N 4.999 124.887 119.950 -0.103 0.000 2.557 22 F HA 0.651 5.178 4.527 -0.000 0.000 0.316 22 F C -1.454 174.303 175.800 -0.072 0.000 1.141 22 F CA -0.396 57.571 58.000 -0.054 0.000 0.922 22 F CB 1.523 40.539 39.000 0.027 0.000 1.194 22 F HN 0.612 nan 8.300 nan 0.000 0.443 23 M N 4.320 123.655 119.600 -0.441 0.000 2.833 23 M HA 0.630 5.110 4.480 -0.000 0.000 0.270 23 M C -2.383 173.530 176.300 -0.644 0.000 1.209 23 M CA -0.609 54.458 55.300 -0.389 0.000 0.826 23 M CB 1.886 34.410 32.600 -0.127 0.000 1.657 23 M HN 0.313 nan 8.290 nan 0.000 0.492 24 F N 0.724 120.229 119.950 -0.741 0.000 2.508 24 F HA 0.695 5.222 4.527 -0.000 0.000 0.325 24 F C -0.688 174.992 175.800 -0.199 0.000 1.090 24 F CA -0.115 57.591 58.000 -0.491 0.000 0.945 24 F CB 1.572 40.241 39.000 -0.552 0.000 1.156 24 F HN 0.722 nan 8.300 nan 0.000 0.463 25 D N 3.401 123.800 120.400 -0.002 0.000 2.649 25 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 25 D C -1.855 174.554 176.300 0.182 0.000 1.112 25 D CA -0.277 53.770 54.000 0.078 0.000 0.850 25 D CB 1.789 42.573 40.800 -0.026 0.000 1.399 25 D HN 0.363 nan 8.370 nan 0.000 0.503 26 F N 3.594 123.594 119.950 0.083 0.000 2.427 26 F HA 0.239 4.766 4.527 -0.000 0.000 0.348 26 F C -0.056 175.795 175.800 0.085 0.000 1.125 26 F CA -0.606 57.444 58.000 0.083 0.000 0.989 26 F CB 0.735 39.776 39.000 0.069 0.000 1.165 26 F HN 0.284 nan 8.300 nan 0.000 0.442 27 D N 4.747 124.814 120.400 -0.554 0.000 2.737 27 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 27 D C 1.203 177.436 176.300 -0.112 0.000 1.155 27 D CA 1.929 55.686 54.000 -0.405 0.000 0.667 27 D CB -1.029 39.421 40.800 -0.584 0.000 1.060 27 D HN 1.214 nan 8.370 nan 0.000 0.427 28 G N -1.158 107.620 108.800 -0.037 0.000 2.284 28 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.230 28 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.230 28 G C -0.070 174.886 174.900 0.094 0.000 1.021 28 G CA 0.184 45.306 45.100 0.036 0.000 0.619 28 G HN 0.450 nan 8.290 nan 0.000 0.510 29 D N 1.182 121.661 120.400 0.133 0.000 2.193 29 D HA 0.418 5.057 4.640 -0.000 0.000 0.249 29 D C 0.183 176.604 176.300 0.202 0.000 1.034 29 D CA -0.274 53.824 54.000 0.163 0.000 0.902 29 D CB 1.634 42.555 40.800 0.201 0.000 1.182 29 D HN 0.509 nan 8.370 nan 0.000 0.436 30 E N 1.877 122.187 120.200 0.182 0.000 2.290 30 E HA 0.085 4.435 4.350 -0.000 0.000 0.277 30 E C 0.463 177.257 176.600 0.324 0.000 1.035 30 E CA -0.324 56.195 56.400 0.199 0.000 0.873 30 E CB 0.741 30.535 29.700 0.158 0.000 1.029 30 E HN 0.407 nan 8.360 nan 0.000 0.419 31 I N 4.747 125.519 120.570 0.336 0.000 2.339 31 I HA 0.053 4.223 4.170 -0.000 0.000 0.245 31 I C 0.435 176.941 176.117 0.648 0.000 1.096 31 I CA 0.654 62.267 61.300 0.522 0.000 1.408 31 I CB 0.056 38.320 38.000 0.440 0.000 1.092 31 I HN 0.532 nan 8.210 nan 0.000 0.423 32 F N -0.453 119.620 119.950 0.205 0.000 2.807 32 F HA 0.490 5.017 4.527 -0.000 0.000 0.316 32 F C -1.147 174.699 175.800 0.076 0.000 1.162 32 F CA -1.152 56.837 58.000 -0.019 0.000 0.910 32 F CB 0.897 39.517 39.000 -0.633 0.000 1.314 32 F HN -0.032 nan 8.300 nan 0.000 0.454 33 H N -0.284 118.822 119.070 0.060 0.000 3.046 33 H HA 0.710 5.266 4.556 -0.000 0.000 0.361 33 H C -2.194 173.256 175.328 0.203 0.000 1.235 33 H CA -1.067 55.010 56.048 0.048 0.000 1.146 33 H CB 1.379 31.164 29.762 0.039 0.000 1.859 33 H HN 0.733 nan 8.280 nan 0.000 0.548 34 V N 2.200 122.245 119.914 0.217 0.000 2.407 34 V HA 0.019 4.139 4.120 -0.000 0.000 0.278 34 V C 0.270 176.433 176.094 0.116 0.000 1.037 34 V CA -0.356 62.009 62.300 0.108 0.000 0.900 34 V CB 1.027 32.931 31.823 0.136 0.000 0.983 34 V HN 0.753 nan 8.190 nan 0.000 0.459 35 D N 5.347 125.756 120.400 0.015 0.000 2.348 35 D HA 0.181 4.821 4.640 -0.000 0.000 0.259 35 D C 0.994 177.342 176.300 0.081 0.000 1.296 35 D CA 0.367 54.419 54.000 0.086 0.000 0.931 35 D CB 1.485 42.309 40.800 0.040 0.000 1.067 35 D HN 0.550 nan 8.370 nan 0.000 0.503 36 M N 3.476 123.135 119.600 0.099 0.000 2.202 36 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 36 M C 1.999 178.334 176.300 0.059 0.000 1.063 36 M CA 2.272 57.615 55.300 0.072 0.000 1.097 36 M CB -1.223 31.415 32.600 0.062 0.000 1.382 36 M HN 0.595 nan 8.290 nan 0.000 0.413 37 A N 0.007 122.864 122.820 0.061 0.000 1.911 37 A HA 0.353 4.673 4.320 -0.000 0.000 0.212 37 A C 2.329 179.938 177.584 0.042 0.000 1.189 37 A CA 1.778 53.846 52.037 0.052 0.000 0.639 37 A CB -0.679 18.354 19.000 0.055 0.000 0.839 37 A HN 0.877 nan 8.150 nan 0.000 0.449 38 K N -1.105 119.319 120.400 0.041 0.000 2.404 38 K HA 0.475 4.795 4.320 -0.000 0.000 0.194 38 K C 0.940 177.553 176.600 0.021 0.000 1.023 38 K CA 1.526 57.831 56.287 0.030 0.000 1.094 38 K CB -1.489 31.029 32.500 0.031 0.000 0.841 38 K HN 1.570 nan 8.250 nan 0.000 0.523 39 K N 1.410 121.823 120.400 0.023 0.000 3.689 39 K HA -0.163 4.157 4.320 -0.000 0.000 0.276 39 K C -0.212 176.387 176.600 -0.000 0.000 0.932 39 K CA 1.587 57.881 56.287 0.011 0.000 0.758 39 K CB -2.705 29.799 32.500 0.006 0.000 1.500 39 K HN 1.178 nan 8.250 nan 0.000 0.448 40 E N -0.036 120.162 120.200 -0.002 0.000 2.335 40 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 40 E C -0.149 176.424 176.600 -0.046 0.000 0.918 40 E CA -0.012 56.378 56.400 -0.016 0.000 0.765 40 E CB 1.705 31.401 29.700 -0.008 0.000 1.218 40 E HN 0.752 nan 8.360 nan 0.000 0.425 41 T N 0.714 115.234 114.554 -0.057 0.000 2.919 41 T HA 0.342 4.691 4.350 -0.000 0.000 0.302 41 T C -0.251 174.281 174.700 -0.279 0.000 1.031 41 T CA -0.223 61.790 62.100 -0.146 0.000 1.127 41 T CB 0.580 69.317 68.868 -0.217 0.000 0.952 41 T HN 0.252 nan 8.240 nan 0.000 0.540 42 V N 5.368 125.049 119.914 -0.390 0.000 2.409 42 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 42 V C -0.525 175.421 176.094 -0.246 0.000 1.017 42 V CA -1.246 60.862 62.300 -0.319 0.000 0.841 42 V CB 0.908 32.509 31.823 -0.370 0.000 1.003 42 V HN 0.984 nan 8.190 nan 0.000 0.426 43 W N 3.783 125.154 121.300 0.118 0.000 2.238 43 W HA 0.443 5.103 4.660 -0.000 0.000 0.321 43 W C 1.505 178.104 176.519 0.134 0.000 1.293 43 W CA -0.354 57.116 57.345 0.209 0.000 1.204 43 W CB 0.509 30.076 29.460 0.179 0.000 1.167 43 W HN 0.510 nan 8.180 nan 0.000 0.553 44 R N 2.096 122.827 120.500 0.386 0.000 2.083 44 R HA -0.034 4.306 4.340 -0.000 0.000 0.237 44 R C 0.024 176.275 176.300 -0.082 0.000 1.137 44 R CA 1.612 57.807 56.100 0.158 0.000 0.951 44 R CB -0.599 29.820 30.300 0.198 0.000 0.851 44 R HN 0.534 nan 8.270 nan 0.000 0.434 45 L N -0.264 120.717 121.223 -0.403 0.000 2.341 45 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 45 L C 1.655 178.345 176.870 -0.301 0.000 1.005 45 L CA -0.093 54.424 54.840 -0.538 0.000 0.818 45 L CB 1.690 43.125 42.059 -1.040 0.000 1.259 45 L HN 0.304 nan 8.230 nan 0.000 0.418 46 E N 2.723 122.849 120.200 -0.123 0.000 2.095 46 E HA -0.310 4.040 4.350 -0.000 0.000 0.212 46 E C 1.529 178.119 176.600 -0.016 0.000 1.044 46 E CA 2.514 58.901 56.400 -0.021 0.000 0.857 46 E CB -0.863 28.821 29.700 -0.025 0.000 0.764 46 E HN 0.882 nan 8.360 nan 0.000 0.462 47 E N -0.134 120.057 120.200 -0.016 0.000 2.136 47 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 47 E C 1.885 178.671 176.600 0.310 0.000 1.019 47 E CA 1.663 58.148 56.400 0.140 0.000 0.819 47 E CB -0.496 29.304 29.700 0.168 0.000 0.739 47 E HN 0.584 nan 8.360 nan 0.000 0.458 48 F N 0.860 120.775 119.950 -0.059 0.000 2.087 48 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 48 F C 2.628 178.022 175.800 -0.676 0.000 1.100 48 F CA 1.442 59.289 58.000 -0.255 0.000 1.226 48 F CB -1.560 37.385 39.000 -0.092 0.000 0.983 48 F HN 0.171 nan 8.300 nan 0.000 0.479 49 G N -0.090 108.265 108.800 -0.741 0.000 2.475 49 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 49 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 49 G C 1.599 176.208 174.900 -0.486 0.000 1.125 49 G CA 0.484 44.927 45.100 -1.095 0.000 0.755 49 G HN 0.349 nan 8.290 nan 0.000 0.565 50 R N -0.789 119.564 120.500 -0.244 0.000 2.325 50 R HA 0.250 4.590 4.340 -0.000 0.000 0.214 50 R C 0.753 176.757 176.300 -0.494 0.000 0.961 50 R CA 0.130 56.051 56.100 -0.299 0.000 1.086 50 R CB -0.104 30.021 30.300 -0.292 0.000 1.037 50 R HN 0.445 nan 8.270 nan 0.000 0.493 51 F N -0.843 118.916 119.950 -0.318 0.000 2.729 51 F HA 0.375 4.902 4.527 -0.000 0.000 0.304 51 F C 0.945 176.581 175.800 -0.273 0.000 1.008 51 F CA -0.250 57.590 58.000 -0.266 0.000 1.188 51 F CB 0.516 39.353 39.000 -0.271 0.000 0.980 51 F HN -0.062 nan 8.300 nan 0.000 0.627 52 A N -0.417 122.276 122.820 -0.213 0.000 2.504 52 A HA 0.853 5.173 4.320 -0.000 0.000 0.285 52 A C -0.873 176.640 177.584 -0.118 0.000 1.261 52 A CA -0.089 51.858 52.037 -0.151 0.000 0.741 52 A CB 0.993 19.931 19.000 -0.102 0.000 1.327 52 A HN 0.073 nan 8.150 nan 0.000 0.441 53 S N -1.306 114.458 115.700 0.107 0.000 2.570 53 S HA 0.790 5.260 4.470 -0.000 0.000 0.270 53 S C -1.328 173.427 174.600 0.258 0.000 1.149 53 S CA -0.485 57.856 58.200 0.234 0.000 0.837 53 S CB 1.428 64.676 63.200 0.080 0.000 1.124 53 S HN 1.716 nan 8.310 nan 0.000 0.465 54 F N 0.905 120.844 119.950 -0.018 0.000 2.588 54 F HA 0.526 5.053 4.527 -0.000 0.000 0.314 54 F C -0.748 174.976 175.800 -0.128 0.000 1.134 54 F CA -0.590 57.307 58.000 -0.171 0.000 0.961 54 F CB 1.913 40.595 39.000 -0.531 0.000 1.239 54 F HN 0.856 nan 8.300 nan 0.000 0.448 55 E N 4.777 124.474 120.200 -0.839 0.000 1.932 55 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 55 E C 0.903 177.125 176.600 -0.631 0.000 1.159 55 E CA 0.437 56.491 56.400 -0.577 0.000 0.905 55 E CB 1.003 30.432 29.700 -0.451 0.000 1.059 55 E HN 0.793 nan 8.360 nan 0.000 0.400 56 A N 4.108 126.767 122.820 -0.269 0.000 2.054 56 A HA -0.331 3.989 4.320 -0.000 0.000 0.223 56 A C 1.989 179.488 177.584 -0.142 0.000 1.169 56 A CA 1.926 53.900 52.037 -0.104 0.000 0.655 56 A CB -0.382 18.593 19.000 -0.041 0.000 0.812 56 A HN 0.680 nan 8.150 nan 0.000 0.462 57 Q N -0.539 119.152 119.800 -0.182 0.000 2.084 57 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 57 Q C 2.097 178.012 176.000 -0.142 0.000 0.978 57 Q CA 1.890 57.613 55.803 -0.134 0.000 0.844 57 Q CB -1.039 27.629 28.738 -0.117 0.000 0.898 57 Q HN 0.568 nan 8.270 nan 0.000 0.426 58 G N -0.059 108.608 108.800 -0.222 0.000 2.469 58 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 58 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 58 G C 1.452 176.280 174.900 -0.119 0.000 1.150 58 G CA 1.278 46.290 45.100 -0.147 0.000 0.763 58 G HN 0.521 nan 8.290 nan 0.000 0.561 59 A N 0.765 123.438 122.820 -0.245 0.000 1.858 59 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 59 A C 2.451 179.962 177.584 -0.122 0.000 1.190 59 A CA 1.486 53.240 52.037 -0.471 0.000 0.617 59 A CB -0.526 18.086 19.000 -0.647 0.000 0.827 59 A HN 0.364 nan 8.150 nan 0.000 0.443 60 L N -0.818 120.366 121.223 -0.065 0.000 2.127 60 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 60 L C 2.997 179.878 176.870 0.019 0.000 1.089 60 L CA 0.998 55.839 54.840 0.002 0.000 0.757 60 L CB -0.631 41.426 42.059 -0.003 0.000 0.899 60 L HN 0.469 nan 8.230 nan 0.000 0.434 61 A N 0.177 122.998 122.820 0.002 0.000 1.854 61 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 61 A C 2.066 179.678 177.584 0.047 0.000 1.192 61 A CA 1.650 53.697 52.037 0.017 0.000 0.611 61 A CB -0.555 18.448 19.000 0.005 0.000 0.832 61 A HN 0.349 nan 8.150 nan 0.000 0.442 62 N N 0.094 118.841 118.700 0.078 0.000 2.205 62 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 62 N C 1.451 177.046 175.510 0.142 0.000 1.015 62 N CA 1.119 54.252 53.050 0.139 0.000 0.862 62 N CB -0.241 38.400 38.487 0.256 0.000 0.986 62 N HN 0.395 nan 8.380 nan 0.000 0.429 63 I N 0.471 121.126 120.570 0.143 0.000 2.286 63 I HA -0.128 4.041 4.170 -0.000 0.000 0.245 63 I C 2.152 178.312 176.117 0.073 0.000 1.104 63 I CA 0.684 62.082 61.300 0.163 0.000 1.397 63 I CB -1.358 36.756 38.000 0.190 0.000 1.072 63 I HN 0.042 nan 8.210 nan 0.000 0.417 64 A N 0.887 123.730 122.820 0.037 0.000 1.892 64 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 64 A C 2.483 180.030 177.584 -0.061 0.000 1.188 64 A CA 2.219 54.240 52.037 -0.027 0.000 0.631 64 A CB -1.095 17.903 19.000 -0.005 0.000 0.822 64 A HN 0.255 nan 8.150 nan 0.000 0.447 65 V N 0.624 120.530 119.914 -0.013 0.000 2.392 65 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 65 V C 2.138 178.213 176.094 -0.032 0.000 1.059 65 V CA 2.258 64.550 62.300 -0.013 0.000 1.051 65 V CB -0.855 30.981 31.823 0.022 0.000 0.658 65 V HN 0.508 nan 8.190 nan 0.000 0.455 66 D N -0.024 120.366 120.400 -0.015 0.000 2.117 66 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 66 D C 2.172 178.382 176.300 -0.149 0.000 0.987 66 D CA 1.437 55.435 54.000 -0.003 0.000 0.829 66 D CB -0.184 40.687 40.800 0.119 0.000 0.961 66 D HN 0.438 nan 8.370 nan 0.000 0.460 67 K N 0.776 120.918 120.400 -0.430 0.000 2.063 67 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 67 K C 1.994 178.402 176.600 -0.320 0.000 1.048 67 K CA 1.453 57.279 56.287 -0.770 0.000 0.928 67 K CB -0.027 31.932 32.500 -0.902 0.000 0.713 67 K HN 0.023 nan 8.250 nan 0.000 0.442 68 A N 1.434 124.139 122.820 -0.193 0.000 1.873 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 68 A C 1.830 179.370 177.584 -0.074 0.000 1.186 68 A CA 1.742 53.715 52.037 -0.106 0.000 0.616 68 A CB -0.683 18.275 19.000 -0.070 0.000 0.823 68 A HN 0.382 nan 8.150 nan 0.000 0.442 69 N N -0.293 118.372 118.700 -0.058 0.000 2.289 69 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 69 N C 1.506 176.998 175.510 -0.028 0.000 1.016 69 N CA 1.328 54.359 53.050 -0.032 0.000 0.872 69 N CB -0.462 38.018 38.487 -0.012 0.000 0.973 69 N HN 0.464 nan 8.380 nan 0.000 0.433 70 L N 1.616 122.822 121.223 -0.028 0.000 2.109 70 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 70 L C 1.645 178.499 176.870 -0.027 0.000 1.086 70 L CA 1.625 56.466 54.840 0.002 0.000 0.760 70 L CB -0.426 41.670 42.059 0.062 0.000 0.910 70 L HN 0.089 nan 8.230 nan 0.000 0.437 71 E N -0.345 119.828 120.200 -0.044 0.000 2.268 71 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 71 E C 2.186 178.742 176.600 -0.073 0.000 0.995 71 E CA 1.368 57.739 56.400 -0.048 0.000 0.836 71 E CB -0.088 29.590 29.700 -0.038 0.000 0.763 71 E HN 0.598 nan 8.360 nan 0.000 0.491 72 I N 0.389 120.920 120.570 -0.064 0.000 2.339 72 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 72 I C 2.321 178.386 176.117 -0.087 0.000 1.096 72 I CA 0.519 61.780 61.300 -0.066 0.000 1.408 72 I CB -0.041 37.932 38.000 -0.044 0.000 1.092 72 I HN 0.063 nan 8.210 nan 0.000 0.423 73 M N 0.158 119.715 119.600 -0.072 0.000 2.213 73 M HA -0.138 4.341 4.480 -0.000 0.000 0.263 73 M C 2.348 178.578 176.300 -0.116 0.000 1.062 73 M CA 1.773 57.030 55.300 -0.072 0.000 1.105 73 M CB -1.529 31.046 32.600 -0.041 0.000 1.385 73 M HN 0.212 nan 8.290 nan 0.000 0.417 74 T N 0.917 115.381 114.554 -0.150 0.000 2.614 74 T HA -0.192 4.158 4.350 -0.000 0.000 0.263 74 T C 1.784 176.198 174.700 -0.475 0.000 1.055 74 T CA 2.058 64.007 62.100 -0.251 0.000 1.162 74 T CB -0.244 68.487 68.868 -0.229 0.000 0.863 74 T HN 0.479 nan 8.240 nan 0.000 0.414 75 K N 1.351 121.439 120.400 -0.520 0.000 2.032 75 K HA -0.187 4.132 4.320 -0.000 0.000 0.209 75 K C 2.376 178.808 176.600 -0.280 0.000 1.048 75 K CA 1.832 57.781 56.287 -0.564 0.000 0.927 75 K CB -0.237 32.108 32.500 -0.257 0.000 0.712 75 K HN 0.168 nan 8.250 nan 0.000 0.441 76 R N 1.100 121.497 120.500 -0.173 0.000 2.152 76 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 76 R C 2.188 178.438 176.300 -0.084 0.000 1.117 76 R CA 1.768 57.811 56.100 -0.094 0.000 0.981 76 R CB -0.299 29.960 30.300 -0.068 0.000 0.870 76 R HN 0.452 nan 8.270 nan 0.000 0.451 77 S N -0.724 114.906 115.700 -0.116 0.000 2.522 77 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 77 S C 0.933 175.508 174.600 -0.043 0.000 0.986 77 S CA 1.064 59.221 58.200 -0.073 0.000 0.929 77 S CB -0.576 62.580 63.200 -0.074 0.000 0.769 77 S HN 0.767 nan 8.310 nan 0.000 0.529 78 N N -0.704 117.957 118.700 -0.064 0.000 2.952 78 N HA -0.234 4.506 4.740 -0.000 0.000 0.245 78 N C 0.573 176.221 175.510 0.231 0.000 1.029 78 N CA 0.823 53.919 53.050 0.076 0.000 0.870 78 N CB -2.855 35.677 38.487 0.075 0.000 1.121 78 N HN 1.029 nan 8.380 nan 0.000 0.559 79 Y N -2.288 118.013 120.300 0.001 0.000 4.234 79 Y HA -0.206 4.344 4.550 -0.000 0.000 0.239 79 Y C 1.051 176.950 175.900 -0.002 0.000 1.197 79 Y CA 1.610 59.710 58.100 0.000 0.000 2.027 79 Y CB -2.166 36.292 38.460 -0.003 0.000 1.619 79 Y HN 1.376 nan 8.280 nan 0.000 0.704 80 T N 0.724 115.329 114.554 0.085 0.000 2.761 80 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 80 T C -1.347 173.380 174.700 0.045 0.000 0.934 80 T CA -1.175 60.960 62.100 0.058 0.000 1.091 80 T CB 1.763 70.651 68.868 0.033 0.000 0.896 80 T HN 0.122 nan 8.240 nan 0.000 0.515 81 P HA 0.484 nan 4.420 nan 0.000 0.281 81 P C -0.172 177.146 177.300 0.029 0.000 1.281 81 P CA -1.136 61.983 63.100 0.032 0.000 0.811 81 P CB 0.673 32.384 31.700 0.017 0.000 1.154 82 I N 0.251 120.842 120.570 0.034 0.000 2.581 82 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 82 I C 0.136 176.283 176.117 0.050 0.000 1.047 82 I CA -0.185 61.144 61.300 0.048 0.000 1.374 82 I CB 0.959 38.998 38.000 0.066 0.000 1.423 82 I HN 0.426 nan 8.210 nan 0.000 0.549 83 T N 3.734 118.323 114.554 0.059 0.000 2.744 83 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 83 T C -0.053 174.707 174.700 0.099 0.000 0.957 83 T CA -0.957 61.180 62.100 0.061 0.000 1.002 83 T CB 0.271 69.168 68.868 0.049 0.000 0.919 83 T HN 0.565 nan 8.240 nan 0.000 0.468 84 N N 2.546 121.315 118.700 0.116 0.000 2.356 84 N HA 0.166 4.906 4.740 -0.000 0.000 0.252 84 N C -0.601 175.034 175.510 0.208 0.000 1.241 84 N CA -0.077 53.089 53.050 0.193 0.000 0.861 84 N CB 0.780 39.364 38.487 0.162 0.000 1.075 84 N HN 0.560 nan 8.380 nan 0.000 0.461 85 V N 4.217 124.312 119.914 0.303 0.000 2.443 85 V HA 0.325 4.445 4.120 -0.000 0.000 0.293 85 V C -2.106 174.151 176.094 0.272 0.000 1.021 85 V CA -1.565 60.866 62.300 0.218 0.000 0.848 85 V CB 2.126 34.034 31.823 0.142 0.000 0.998 85 V HN 0.588 nan 8.190 nan 0.000 0.424 86 P HA 0.295 nan 4.420 nan 0.000 0.275 86 P C -2.608 174.700 177.300 0.013 0.000 1.227 86 P CA -1.458 61.733 63.100 0.152 0.000 0.781 86 P CB 0.710 32.487 31.700 0.128 0.000 0.906 87 P HA 0.152 nan 4.420 nan 0.000 0.274 87 P C -0.420 176.839 177.300 -0.068 0.000 1.260 87 P CA 0.082 63.106 63.100 -0.128 0.000 0.793 87 P CB 0.782 32.209 31.700 -0.455 0.000 1.048 88 E N -0.072 120.102 120.200 -0.043 0.000 2.795 88 E HA 0.287 4.636 4.350 -0.000 0.000 0.226 88 E C -0.780 175.787 176.600 -0.056 0.000 1.088 88 E CA -0.585 55.792 56.400 -0.038 0.000 0.812 88 E CB 0.784 30.477 29.700 -0.012 0.000 1.328 88 E HN 0.113 nan 8.360 nan 0.000 0.410 89 V N 1.944 121.806 119.914 -0.087 0.000 2.811 89 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 89 V C 0.512 176.576 176.094 -0.051 0.000 1.063 89 V CA 0.122 62.367 62.300 -0.092 0.000 1.088 89 V CB 1.370 33.112 31.823 -0.135 0.000 0.982 89 V HN 0.626 nan 8.190 nan 0.000 0.485 90 T N 2.819 117.362 114.554 -0.018 0.000 3.097 90 T HA 0.537 4.887 4.350 -0.000 0.000 0.332 90 T C -1.395 173.351 174.700 0.077 0.000 1.269 90 T CA -0.448 61.643 62.100 -0.015 0.000 1.076 90 T CB 1.525 70.322 68.868 -0.120 0.000 1.209 90 T HN 0.379 nan 8.240 nan 0.000 0.474 91 V N 5.034 125.011 119.914 0.104 0.000 2.513 91 V HA 0.827 4.947 4.120 -0.000 0.000 0.299 91 V C -0.658 175.559 176.094 0.206 0.000 1.035 91 V CA -0.595 61.825 62.300 0.199 0.000 0.889 91 V CB 1.519 33.470 31.823 0.214 0.000 0.988 91 V HN 0.911 nan 8.190 nan 0.000 0.440 92 L N 2.864 124.231 121.223 0.239 0.000 2.301 92 L HA 0.729 5.069 4.340 -0.000 0.000 0.249 92 L C -0.106 176.816 176.870 0.086 0.000 1.069 92 L CA -0.126 54.836 54.840 0.203 0.000 0.865 92 L CB 2.477 44.700 42.059 0.273 0.000 1.467 92 L HN 0.660 nan 8.230 nan 0.000 0.419 93 T N -0.394 114.228 114.554 0.114 0.000 2.863 93 T HA 0.296 4.646 4.350 -0.000 0.000 0.285 93 T C 0.636 175.415 174.700 0.132 0.000 1.009 93 T CA -0.282 61.850 62.100 0.055 0.000 0.989 93 T CB 1.267 70.201 68.868 0.109 0.000 1.004 93 T HN 0.619 nan 8.240 nan 0.000 0.455 94 N N 1.906 120.666 118.700 0.101 0.000 2.006 94 N HA -0.055 4.685 4.740 -0.000 0.000 0.196 94 N C 0.543 176.101 175.510 0.081 0.000 1.057 94 N CA 1.694 54.800 53.050 0.095 0.000 0.853 94 N CB 0.182 38.691 38.487 0.036 0.000 1.051 94 N HN 0.661 nan 8.380 nan 0.000 0.423 95 S N -0.922 114.809 115.700 0.052 0.000 2.726 95 S HA 0.642 5.111 4.470 -0.000 0.000 0.308 95 S C -2.802 171.847 174.600 0.082 0.000 1.115 95 S CA -1.586 56.646 58.200 0.053 0.000 0.965 95 S CB 1.530 64.741 63.200 0.018 0.000 1.145 95 S HN -0.002 nan 8.310 nan 0.000 0.532 96 P HA 0.234 nan 4.420 nan 0.000 0.269 96 P C -0.886 176.498 177.300 0.140 0.000 1.209 96 P CA -0.365 62.805 63.100 0.116 0.000 0.776 96 P CB 0.234 31.989 31.700 0.091 0.000 0.876 97 V N 3.433 123.482 119.914 0.225 0.000 2.546 97 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 97 V C 0.522 176.794 176.094 0.297 0.000 1.050 97 V CA 0.214 62.698 62.300 0.306 0.000 0.981 97 V CB 0.387 32.553 31.823 0.572 0.000 0.990 97 V HN 0.537 nan 8.190 nan 0.000 0.474 98 E N 3.537 123.858 120.200 0.203 0.000 2.291 98 E HA 0.379 4.729 4.350 -0.000 0.000 0.276 98 E C -1.158 175.463 176.600 0.035 0.000 0.896 98 E CA -0.824 55.663 56.400 0.145 0.000 0.774 98 E CB 2.398 32.147 29.700 0.081 0.000 1.227 98 E HN 0.516 nan 8.360 nan 0.000 0.413 99 L N 2.584 123.786 121.223 -0.035 0.000 2.640 99 L HA -0.138 4.202 4.340 -0.000 0.000 0.280 99 L C 1.429 178.251 176.870 -0.079 0.000 1.229 99 L CA 1.308 56.063 54.840 -0.143 0.000 0.919 99 L CB -0.341 41.620 42.059 -0.164 0.000 1.168 99 L HN 1.002 nan 8.230 nan 0.000 0.496 100 R N 0.886 121.335 120.500 -0.086 0.000 3.951 100 R HA -0.161 4.179 4.340 -0.000 0.000 0.352 100 R C 0.059 176.318 176.300 -0.070 0.000 1.178 100 R CA 1.439 57.500 56.100 -0.066 0.000 0.949 100 R CB -3.052 27.219 30.300 -0.049 0.000 1.452 100 R HN 0.855 nan 8.270 nan 0.000 0.540 101 E N 0.446 120.595 120.200 -0.086 0.000 2.185 101 E HA 0.673 5.023 4.350 -0.000 0.000 0.261 101 E C -2.273 174.227 176.600 -0.166 0.000 0.879 101 E CA -1.742 54.601 56.400 -0.094 0.000 0.756 101 E CB 1.133 30.797 29.700 -0.061 0.000 1.152 101 E HN 0.428 nan 8.360 nan 0.000 0.416 102 P HA 0.059 nan 4.420 nan 0.000 0.269 102 P C -0.389 176.698 177.300 -0.355 0.000 1.200 102 P CA 0.045 62.982 63.100 -0.272 0.000 0.779 102 P CB 0.516 32.102 31.700 -0.189 0.000 0.841 103 N N -0.243 118.119 118.700 -0.563 0.000 3.364 103 N HA 0.510 5.250 4.740 -0.000 0.000 0.294 103 N C -2.093 173.121 175.510 -0.493 0.000 1.562 103 N CA -0.328 52.393 53.050 -0.548 0.000 0.862 103 N CB 1.565 39.621 38.487 -0.717 0.000 1.691 103 N HN 0.041 nan 8.380 nan 0.000 0.572 104 V N 1.439 121.217 119.914 -0.227 0.000 2.777 104 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 104 V C -0.512 175.623 176.094 0.068 0.000 1.112 104 V CA -0.653 61.628 62.300 -0.032 0.000 0.917 104 V CB 2.088 33.891 31.823 -0.034 0.000 1.018 104 V HN 0.489 nan 8.190 nan 0.000 0.426 105 L N 5.146 126.342 121.223 -0.046 0.000 2.307 105 L HA 0.610 4.950 4.340 -0.000 0.000 0.282 105 L C -0.666 176.217 176.870 0.022 0.000 1.051 105 L CA -0.344 54.352 54.840 -0.240 0.000 0.804 105 L CB 1.487 43.071 42.059 -0.791 0.000 1.197 105 L HN 0.500 nan 8.230 nan 0.000 0.431 106 I N 2.375 123.054 120.570 0.182 0.000 2.441 106 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 106 I C -0.597 175.723 176.117 0.338 0.000 0.994 106 I CA -0.478 60.961 61.300 0.230 0.000 1.144 106 I CB 2.054 40.198 38.000 0.241 0.000 1.314 106 I HN 0.507 nan 8.210 nan 0.000 0.445 107 c N 7.203 125.915 118.600 0.187 0.000 2.294 107 c HA 0.496 5.066 4.570 -0.000 0.000 0.319 107 c C -0.366 173.694 174.090 -0.050 0.000 1.164 107 c CA -0.680 55.693 56.329 0.073 0.000 1.497 107 c CB -1.067 41.291 42.510 -0.252 0.000 2.061 107 c HN 0.522 nan 8.230 nan 0.000 0.438 108 F N 6.367 126.214 119.950 -0.172 0.000 2.434 108 F HA 0.411 4.938 4.527 -0.000 0.000 0.358 108 F C 0.549 176.170 175.800 -0.299 0.000 1.136 108 F CA -0.416 57.385 58.000 -0.332 0.000 1.157 108 F CB 0.252 39.121 39.000 -0.217 0.000 1.167 108 F HN 0.364 nan 8.300 nan 0.000 0.539 109 I N 3.741 124.188 120.570 -0.204 0.000 2.306 109 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 109 I C -0.212 175.920 176.117 0.026 0.000 1.036 109 I CA -0.141 61.065 61.300 -0.158 0.000 1.221 109 I CB 0.563 38.394 38.000 -0.282 0.000 1.385 109 I HN 0.416 nan 8.210 nan 0.000 0.472 110 D N 5.783 126.224 120.400 0.068 0.000 2.374 110 D HA 0.339 4.979 4.640 -0.000 0.000 0.239 110 D C -0.440 175.983 176.300 0.205 0.000 0.991 110 D CA -0.572 53.509 54.000 0.135 0.000 0.960 110 D CB 1.327 42.156 40.800 0.048 0.000 1.284 110 D HN 0.313 nan 8.370 nan 0.000 0.512 111 K N 1.177 121.643 120.400 0.110 0.000 4.075 111 K HA -0.211 4.109 4.320 -0.000 0.000 0.278 111 K C -0.578 176.092 176.600 0.116 0.000 0.862 111 K CA 0.564 56.875 56.287 0.039 0.000 0.762 111 K CB -1.984 30.520 32.500 0.006 0.000 1.660 111 K HN 0.361 nan 8.250 nan 0.000 0.437 112 F N -2.147 117.775 119.950 -0.047 0.000 2.650 112 F HA 0.842 5.369 4.527 -0.000 0.000 0.320 112 F C -0.341 175.481 175.800 0.036 0.000 1.091 112 F CA -1.009 56.925 58.000 -0.110 0.000 0.962 112 F CB 2.405 41.184 39.000 -0.368 0.000 1.363 112 F HN -0.000 nan 8.300 nan 0.000 0.482 113 T N 1.806 116.483 114.554 0.206 0.000 3.003 113 T HA 0.440 4.790 4.350 -0.000 0.000 0.354 113 T C -3.267 171.667 174.700 0.389 0.000 1.651 113 T CA -1.075 61.156 62.100 0.217 0.000 1.103 113 T CB 1.886 70.856 68.868 0.170 0.000 1.450 113 T HN 0.664 nan 8.240 nan 0.000 0.484 114 P HA 0.340 nan 4.420 nan 0.000 0.274 114 P C -2.569 174.623 177.300 -0.179 0.000 1.256 114 P CA -1.429 61.695 63.100 0.040 0.000 0.795 114 P CB -0.296 31.450 31.700 0.078 0.000 1.038 115 P HA 0.046 nan 4.420 nan 0.000 0.237 115 P C -0.654 176.000 177.300 -1.076 0.000 1.701 115 P CA 0.464 62.685 63.100 -1.465 0.000 0.955 115 P CB -0.502 29.676 31.700 -2.537 0.000 1.937 116 V N 0.846 120.543 119.914 -0.362 0.000 2.623 116 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 116 V C -0.214 175.802 176.094 -0.130 0.000 1.054 116 V CA -0.853 61.272 62.300 -0.291 0.000 0.882 116 V CB 2.821 34.260 31.823 -0.639 0.000 1.002 116 V HN 0.043 nan 8.190 nan 0.000 0.424 117 V N 4.073 123.970 119.914 -0.029 0.000 3.000 117 V HA 0.607 4.727 4.120 -0.000 0.000 0.300 117 V C -1.655 174.354 176.094 -0.141 0.000 1.251 117 V CA -0.474 61.742 62.300 -0.140 0.000 0.972 117 V CB 2.841 34.519 31.823 -0.240 0.000 1.065 117 V HN 0.917 nan 8.190 nan 0.000 0.431 118 N N 3.362 121.940 118.700 -0.204 0.000 2.392 118 N HA 0.709 5.449 4.740 -0.000 0.000 0.283 118 N C -1.096 174.264 175.510 -0.250 0.000 1.003 118 N CA -0.196 52.749 53.050 -0.175 0.000 0.892 118 N CB 2.087 40.488 38.487 -0.144 0.000 1.193 118 N HN 0.446 nan 8.380 nan 0.000 0.487 119 V N 1.533 121.268 119.914 -0.299 0.000 2.656 119 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 119 V C -0.279 175.610 176.094 -0.341 0.000 1.051 119 V CA -0.502 61.514 62.300 -0.473 0.000 0.893 119 V CB 2.079 33.304 31.823 -0.996 0.000 0.999 119 V HN 0.648 nan 8.190 nan 0.000 0.426 120 T N 2.450 116.806 114.554 -0.331 0.000 2.916 120 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 120 T C -1.124 173.458 174.700 -0.196 0.000 1.031 120 T CA -0.457 61.542 62.100 -0.168 0.000 0.993 120 T CB 1.287 70.111 68.868 -0.074 0.000 1.045 120 T HN 0.557 nan 8.240 nan 0.000 0.454 121 W N 2.487 123.789 121.300 0.004 0.000 2.351 121 W HA 0.669 5.329 4.660 -0.000 0.000 0.311 121 W C -0.563 175.988 176.519 0.055 0.000 1.168 121 W CA -0.788 56.577 57.345 0.035 0.000 1.200 121 W CB 0.888 30.383 29.460 0.059 0.000 1.221 121 W HN 0.334 nan 8.180 nan 0.000 0.519 122 L N 4.655 126.094 121.223 0.361 0.000 2.381 122 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 122 L C -0.069 176.929 176.870 0.213 0.000 0.988 122 L CA -1.104 53.868 54.840 0.221 0.000 0.824 122 L CB 1.780 43.915 42.059 0.127 0.000 1.263 122 L HN 0.325 nan 8.230 nan 0.000 0.410 123 R N 4.136 124.696 120.500 0.100 0.000 2.337 123 R HA 0.301 4.641 4.340 -0.000 0.000 0.319 123 R C -0.552 175.679 176.300 -0.114 0.000 0.954 123 R CA -0.340 55.689 56.100 -0.118 0.000 0.840 123 R CB 0.713 30.957 30.300 -0.093 0.000 1.164 123 R HN 0.765 nan 8.270 nan 0.000 0.472 124 N N 3.131 121.744 118.700 -0.145 0.000 2.747 124 N HA -0.197 4.542 4.740 -0.000 0.000 0.249 124 N C 0.691 176.192 175.510 -0.016 0.000 1.107 124 N CA 1.669 54.676 53.050 -0.072 0.000 0.707 124 N CB -1.221 37.220 38.487 -0.078 0.000 1.054 124 N HN 1.088 nan 8.380 nan 0.000 0.555 125 G N -1.675 107.131 108.800 0.010 0.000 2.253 125 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.251 125 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.251 125 G C 0.090 175.008 174.900 0.031 0.000 0.998 125 G CA 0.841 45.957 45.100 0.026 0.000 0.621 125 G HN 0.519 nan 8.290 nan 0.000 0.524 126 K N 1.634 122.051 120.400 0.029 0.000 2.143 126 K HA 0.536 4.856 4.320 -0.000 0.000 0.272 126 K C -2.387 174.253 176.600 0.067 0.000 1.001 126 K CA -2.024 54.286 56.287 0.039 0.000 0.915 126 K CB 1.475 33.993 32.500 0.030 0.000 1.047 126 K HN 0.047 nan 8.250 nan 0.000 0.458 127 P HA 0.026 nan 4.420 nan 0.000 0.270 127 P C -0.988 176.383 177.300 0.118 0.000 1.223 127 P CA -0.336 62.824 63.100 0.099 0.000 0.785 127 P CB 0.591 32.336 31.700 0.075 0.000 0.923 128 V N 1.287 121.301 119.914 0.165 0.000 2.808 128 V HA 0.331 4.451 4.120 -0.000 0.000 0.308 128 V C 0.387 176.576 176.094 0.157 0.000 1.099 128 V CA -0.239 62.153 62.300 0.153 0.000 0.920 128 V CB 2.082 34.008 31.823 0.172 0.000 1.014 128 V HN 0.547 nan 8.190 nan 0.000 0.425 129 T N -0.191 114.429 114.554 0.110 0.000 3.016 129 T HA 0.039 4.388 4.350 -0.000 0.000 0.271 129 T C 0.799 175.541 174.700 0.071 0.000 0.968 129 T CA 0.548 62.710 62.100 0.103 0.000 0.891 129 T CB 0.341 69.260 68.868 0.086 0.000 1.149 129 T HN 0.845 nan 8.240 nan 0.000 0.524 130 T N 1.191 115.777 114.554 0.054 0.000 2.759 130 T HA 0.396 4.746 4.350 -0.000 0.000 0.273 130 T C 1.618 176.327 174.700 0.015 0.000 0.938 130 T CA 0.579 62.699 62.100 0.033 0.000 1.197 130 T CB -0.277 68.609 68.868 0.031 0.000 0.887 130 T HN 0.514 nan 8.240 nan 0.000 0.540 131 G N 2.483 111.293 108.800 0.016 0.000 2.168 131 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 131 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 131 G C 0.290 175.195 174.900 0.008 0.000 0.977 131 G CA 0.156 45.258 45.100 0.003 0.000 0.659 131 G HN 1.938 nan 8.290 nan 0.000 0.533 132 V N -0.826 119.109 119.914 0.035 0.000 2.963 132 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 132 V C 0.512 176.670 176.094 0.107 0.000 1.077 132 V CA 0.416 62.764 62.300 0.079 0.000 1.124 132 V CB 1.471 33.404 31.823 0.182 0.000 0.987 132 V HN 1.859 nan 8.190 nan 0.000 0.487 133 S N 1.999 117.792 115.700 0.154 0.000 2.638 133 S HA 0.823 5.293 4.470 -0.000 0.000 0.274 133 S C -0.869 173.780 174.600 0.081 0.000 1.157 133 S CA -0.180 58.088 58.200 0.114 0.000 0.826 133 S CB 2.324 65.581 63.200 0.094 0.000 1.139 133 S HN 1.442 nan 8.310 nan 0.000 0.474 134 E N -0.322 119.853 120.200 -0.041 0.000 2.456 134 E HA 0.654 5.003 4.350 -0.000 0.000 0.278 134 E C -1.175 175.355 176.600 -0.117 0.000 1.034 134 E CA -1.000 55.219 56.400 -0.301 0.000 0.846 134 E CB 1.381 30.592 29.700 -0.815 0.000 1.460 134 E HN 0.856 nan 8.360 nan 0.000 0.463 135 T N -1.825 112.632 114.554 -0.160 0.000 2.926 135 T HA 0.631 4.981 4.350 -0.000 0.000 0.289 135 T C 0.675 175.244 174.700 -0.218 0.000 1.054 135 T CA -0.196 61.857 62.100 -0.079 0.000 1.015 135 T CB 1.158 70.067 68.868 0.069 0.000 1.167 135 T HN 0.730 nan 8.240 nan 0.000 0.526 136 V N -1.109 118.663 119.914 -0.238 0.000 3.698 136 V HA 0.560 4.680 4.120 -0.000 0.000 0.280 136 V C -0.006 175.952 176.094 -0.227 0.000 0.995 136 V CA -1.014 61.113 62.300 -0.287 0.000 1.000 136 V CB -0.515 31.098 31.823 -0.350 0.000 1.248 136 V HN 0.752 nan 8.190 nan 0.000 0.429 137 F N 1.844 121.842 119.950 0.079 0.000 2.439 137 F HA 0.511 5.038 4.527 -0.000 0.000 0.356 137 F C 0.415 176.358 175.800 0.237 0.000 1.161 137 F CA -0.258 57.838 58.000 0.159 0.000 1.151 137 F CB -0.167 38.876 39.000 0.071 0.000 1.222 137 F HN 0.262 nan 8.300 nan 0.000 0.558 138 L N 6.067 127.468 121.223 0.298 0.000 2.417 138 L HA 0.359 4.699 4.340 -0.000 0.000 0.268 138 L C -2.016 174.970 176.870 0.194 0.000 1.158 138 L CA -1.979 52.994 54.840 0.222 0.000 0.819 138 L CB 0.249 42.423 42.059 0.193 0.000 1.112 138 L HN 0.307 nan 8.230 nan 0.000 0.458 139 P HA 0.449 nan 4.420 nan 0.000 0.280 139 P C -1.264 175.941 177.300 -0.158 0.000 1.272 139 P CA -0.761 62.243 63.100 -0.160 0.000 0.819 139 P CB 1.376 32.983 31.700 -0.156 0.000 1.122 140 R N -0.099 120.246 120.500 -0.259 0.000 2.771 140 R HA 0.237 4.577 4.340 -0.000 0.000 0.274 140 R C 1.016 177.208 176.300 -0.180 0.000 0.987 140 R CA -0.713 55.278 56.100 -0.182 0.000 0.908 140 R CB 1.090 31.276 30.300 -0.190 0.000 1.213 140 R HN 0.325 nan 8.270 nan 0.000 0.468 141 E N 1.668 121.790 120.200 -0.130 0.000 2.065 141 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 141 E C 0.582 177.089 176.600 -0.156 0.000 1.016 141 E CA 2.107 58.444 56.400 -0.105 0.000 0.818 141 E CB -0.236 29.411 29.700 -0.087 0.000 0.749 141 E HN 0.679 nan 8.360 nan 0.000 0.453 142 D N -1.004 119.219 120.400 -0.294 0.000 2.368 142 D HA -0.124 4.516 4.640 -0.000 0.000 0.250 142 D C -0.217 175.544 176.300 -0.899 0.000 1.142 142 D CA 0.737 54.360 54.000 -0.628 0.000 0.925 142 D CB -1.159 39.399 40.800 -0.404 0.000 0.896 142 D HN 0.511 nan 8.370 nan 0.000 0.525 143 H N -3.267 115.666 119.070 -0.227 0.000 3.395 143 H HA -0.179 4.377 4.556 -0.000 0.000 0.222 143 H C 0.067 175.111 175.328 -0.473 0.000 1.099 143 H CA 0.400 56.263 56.048 -0.308 0.000 1.182 143 H CB -2.037 27.610 29.762 -0.192 0.000 1.188 143 H HN 0.277 nan 8.280 nan 0.000 0.317 144 L N -0.245 120.720 121.223 -0.430 0.000 2.635 144 L HA 0.618 4.958 4.340 -0.000 0.000 0.250 144 L C 0.442 176.834 176.870 -0.795 0.000 1.117 144 L CA -0.872 53.690 54.840 -0.464 0.000 0.834 144 L CB 0.411 42.319 42.059 -0.251 0.000 1.544 144 L HN -0.071 nan 8.230 nan 0.000 0.511 145 F N -1.023 118.620 119.950 -0.512 0.000 2.618 145 F HA 0.664 5.191 4.527 -0.000 0.000 0.332 145 F C 0.026 175.524 175.800 -0.504 0.000 1.061 145 F CA -0.697 56.963 58.000 -0.567 0.000 0.974 145 F CB 1.751 40.289 39.000 -0.770 0.000 1.310 145 F HN 0.196 nan 8.300 nan 0.000 0.491 146 R N 0.935 121.449 120.500 0.022 0.000 2.867 146 R HA 0.721 5.061 4.340 -0.000 0.000 0.268 146 R C -1.658 174.739 176.300 0.160 0.000 1.014 146 R CA -0.966 55.189 56.100 0.091 0.000 0.946 146 R CB 2.388 32.726 30.300 0.063 0.000 1.208 146 R HN 0.746 nan 8.270 nan 0.000 0.477 147 K N 1.847 122.241 120.400 -0.009 0.000 2.622 147 K HA 0.292 4.612 4.320 -0.000 0.000 0.273 147 K C -1.943 174.463 176.600 -0.324 0.000 0.957 147 K CA -0.562 55.692 56.287 -0.054 0.000 0.861 147 K CB 1.069 33.563 32.500 -0.010 0.000 1.405 147 K HN 0.315 nan 8.250 nan 0.000 0.406 148 F N 1.183 121.031 119.950 -0.169 0.000 2.563 148 F HA 0.475 5.002 4.527 -0.000 0.000 0.316 148 F C -0.400 175.150 175.800 -0.416 0.000 1.076 148 F CA -0.521 57.253 58.000 -0.376 0.000 0.921 148 F CB 1.929 40.606 39.000 -0.538 0.000 1.209 148 F HN 0.477 nan 8.300 nan 0.000 0.462 149 H N 0.641 119.461 119.070 -0.416 0.000 2.759 149 H HA 0.519 5.075 4.556 -0.000 0.000 0.354 149 H C -1.559 173.680 175.328 -0.149 0.000 1.074 149 H CA -0.845 55.094 56.048 -0.181 0.000 1.226 149 H CB 1.429 31.140 29.762 -0.085 0.000 1.648 149 H HN 0.420 nan 8.280 nan 0.000 0.529 150 Y N 2.160 122.669 120.300 0.348 0.000 2.468 150 Y HA 0.480 5.030 4.550 -0.000 0.000 0.342 150 Y C -0.795 175.083 175.900 -0.037 0.000 1.021 150 Y CA -1.136 57.066 58.100 0.170 0.000 1.079 150 Y CB 1.842 40.316 38.460 0.023 0.000 1.226 150 Y HN 0.431 nan 8.280 nan 0.000 0.460 151 L N 5.893 126.979 121.223 -0.228 0.000 2.518 151 L HA 0.603 4.943 4.340 -0.000 0.000 0.262 151 L C -2.954 173.739 176.870 -0.295 0.000 0.982 151 L CA -2.073 52.427 54.840 -0.567 0.000 0.873 151 L CB 1.524 42.618 42.059 -1.609 0.000 1.198 151 L HN 0.265 nan 8.230 nan 0.000 0.427 152 P HA 0.327 nan 4.420 nan 0.000 0.271 152 P C -1.212 176.071 177.300 -0.027 0.000 1.218 152 P CA 0.225 63.269 63.100 -0.095 0.000 0.780 152 P CB 0.622 32.265 31.700 -0.095 0.000 0.901 153 F N 1.013 120.816 119.950 -0.244 0.000 2.741 153 F HA 0.603 5.130 4.527 -0.000 0.000 0.313 153 F C -2.408 173.315 175.800 -0.128 0.000 1.153 153 F CA -1.616 56.261 58.000 -0.205 0.000 0.931 153 F CB 0.757 39.531 39.000 -0.376 0.000 1.335 153 F HN 0.104 nan 8.300 nan 0.000 0.460 154 L N 3.859 125.063 121.223 -0.032 0.000 2.294 154 L HA 0.674 5.014 4.340 -0.000 0.000 0.283 154 L C -2.542 174.384 176.870 0.093 0.000 1.015 154 L CA -2.283 52.482 54.840 -0.124 0.000 0.831 154 L CB 0.799 42.843 42.059 -0.025 0.000 1.217 154 L HN 0.414 nan 8.230 nan 0.000 0.420 155 P HA 0.112 nan 4.420 nan 0.000 0.261 155 P C -1.013 176.339 177.300 0.086 0.000 1.165 155 P CA 0.364 63.594 63.100 0.217 0.000 0.759 155 P CB 0.536 32.266 31.700 0.050 0.000 0.772 156 S N 0.820 116.589 115.700 0.116 0.000 2.552 156 S HA 0.389 4.858 4.470 -0.000 0.000 0.272 156 S C 0.671 175.259 174.600 -0.021 0.000 1.150 156 S CA -0.035 58.154 58.200 -0.018 0.000 0.849 156 S CB 0.647 63.894 63.200 0.079 0.000 1.113 156 S HN 0.394 nan 8.310 nan 0.000 0.458 157 T N -0.176 114.337 114.554 -0.068 0.000 3.100 157 T HA 0.251 4.601 4.350 -0.000 0.000 0.253 157 T C 0.735 175.479 174.700 0.073 0.000 1.118 157 T CA 0.359 62.488 62.100 0.048 0.000 1.058 157 T CB -0.152 68.745 68.868 0.049 0.000 0.953 157 T HN 0.559 nan 8.240 nan 0.000 0.515 158 E N 1.408 121.638 120.200 0.051 0.000 2.474 158 E HA 0.166 4.516 4.350 -0.000 0.000 0.194 158 E C -0.039 176.576 176.600 0.026 0.000 1.041 158 E CA 0.251 56.674 56.400 0.038 0.000 0.874 158 E CB 0.188 29.902 29.700 0.024 0.000 0.914 158 E HN 0.650 nan 8.360 nan 0.000 0.498 159 D N 0.265 120.689 120.400 0.041 0.000 2.340 159 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 159 D C -0.081 176.177 176.300 -0.070 0.000 0.988 159 D CA -0.676 53.287 54.000 -0.063 0.000 0.959 159 D CB 2.740 43.455 40.800 -0.142 0.000 1.226 159 D HN -0.159 nan 8.370 nan 0.000 0.509 160 V N -1.230 118.537 119.914 -0.246 0.000 2.808 160 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 160 V C -1.837 174.070 176.094 -0.310 0.000 1.099 160 V CA -0.663 61.559 62.300 -0.130 0.000 0.920 160 V CB 1.247 33.116 31.823 0.077 0.000 1.014 160 V HN 0.449 nan 8.190 nan 0.000 0.425 161 Y N 1.681 122.023 120.300 0.071 0.000 2.598 161 Y HA 0.895 5.445 4.550 -0.000 0.000 0.340 161 Y C -0.116 175.873 175.900 0.149 0.000 1.038 161 Y CA -0.787 57.392 58.100 0.133 0.000 1.100 161 Y CB 2.093 40.628 38.460 0.126 0.000 1.281 161 Y HN 0.725 nan 8.280 nan 0.000 0.488 162 D N 0.015 120.641 120.400 0.377 0.000 2.837 162 D HA 0.195 4.835 4.640 -0.000 0.000 0.220 162 D C -1.650 174.718 176.300 0.112 0.000 1.236 162 D CA -0.332 53.811 54.000 0.239 0.000 0.838 162 D CB 2.586 43.498 40.800 0.187 0.000 1.647 162 D HN 0.557 nan 8.370 nan 0.000 0.486 163 c N 2.169 120.708 118.600 -0.101 0.000 2.295 163 c HA 0.600 5.170 4.570 -0.000 0.000 0.331 163 c C 0.132 174.044 174.090 -0.296 0.000 1.280 163 c CA -0.494 55.549 56.329 -0.476 0.000 1.746 163 c CB -0.169 41.939 42.510 -0.670 0.000 2.328 163 c HN 0.586 nan 8.230 nan 0.000 0.521 164 R N 4.592 124.909 120.500 -0.305 0.000 2.265 164 R HA 0.708 5.048 4.340 -0.000 0.000 0.328 164 R C -1.532 174.608 176.300 -0.267 0.000 0.969 164 R CA -0.191 55.784 56.100 -0.209 0.000 0.832 164 R CB 0.820 31.039 30.300 -0.135 0.000 1.139 164 R HN 0.578 nan 8.270 nan 0.000 0.457 165 V N 4.274 124.048 119.914 -0.234 0.000 2.495 165 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 165 V C -0.449 175.532 176.094 -0.187 0.000 1.031 165 V CA -0.756 61.388 62.300 -0.261 0.000 0.871 165 V CB 1.719 33.364 31.823 -0.297 0.000 0.988 165 V HN 0.832 nan 8.190 nan 0.000 0.432 166 E N 3.717 123.805 120.200 -0.188 0.000 2.199 166 E HA 0.520 4.870 4.350 -0.000 0.000 0.265 166 E C -1.160 175.349 176.600 -0.152 0.000 0.882 166 E CA -0.588 55.730 56.400 -0.137 0.000 0.759 166 E CB 2.313 31.941 29.700 -0.119 0.000 1.148 166 E HN 0.760 nan 8.360 nan 0.000 0.412 167 H N 2.909 121.843 119.070 -0.227 0.000 2.894 167 H HA 0.069 4.625 4.556 -0.000 0.000 0.367 167 H C -0.120 175.160 175.328 -0.080 0.000 1.144 167 H CA -0.686 55.198 56.048 -0.273 0.000 1.180 167 H CB 0.991 30.598 29.762 -0.258 0.000 1.758 167 H HN 0.680 nan 8.280 nan 0.000 0.541 168 W N 2.671 123.576 121.300 -0.658 0.000 2.389 168 W HA -0.063 4.597 4.660 -0.000 0.000 0.267 168 W C 1.751 178.110 176.519 -0.266 0.000 1.219 168 W CA 1.387 58.485 57.345 -0.411 0.000 1.189 168 W CB -0.923 28.307 29.460 -0.383 0.000 1.129 168 W HN 0.750 nan 8.180 nan 0.000 0.581 169 G N -0.793 107.993 108.800 -0.024 0.000 3.042 169 G HA2 0.180 4.140 3.960 -0.000 0.000 0.212 169 G HA3 0.180 4.140 3.960 -0.000 0.000 0.212 169 G C 0.120 175.109 174.900 0.149 0.000 1.166 169 G CA -0.114 45.091 45.100 0.175 0.000 0.767 169 G HN -0.131 nan 8.290 nan 0.000 0.546 170 L N 0.890 122.185 121.223 0.120 0.000 2.307 170 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 170 L C 0.709 177.607 176.870 0.047 0.000 1.051 170 L CA -0.650 54.233 54.840 0.071 0.000 0.804 170 L CB 1.706 43.794 42.059 0.048 0.000 1.197 170 L HN -0.070 nan 8.230 nan 0.000 0.431 171 D N 1.601 122.020 120.400 0.031 0.000 2.264 171 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 171 D C 0.241 176.551 176.300 0.016 0.000 0.966 171 D CA 0.875 54.889 54.000 0.022 0.000 0.864 171 D CB 0.536 41.345 40.800 0.014 0.000 0.933 171 D HN 0.719 nan 8.370 nan 0.000 0.499 172 E N -1.673 118.533 120.200 0.010 0.000 2.398 172 E HA 0.265 4.615 4.350 -0.000 0.000 0.280 172 E C -3.004 173.588 176.600 -0.013 0.000 1.122 172 E CA -1.448 54.953 56.400 0.001 0.000 0.873 172 E CB 0.256 29.955 29.700 -0.002 0.000 1.294 172 E HN -0.324 nan 8.360 nan 0.000 0.435 173 P HA -0.071 nan 4.420 nan 0.000 0.261 173 P C -0.901 176.372 177.300 -0.045 0.000 1.158 173 P CA 0.126 63.200 63.100 -0.043 0.000 0.758 173 P CB 0.119 31.795 31.700 -0.040 0.000 0.763 174 L N 5.109 126.293 121.223 -0.066 0.000 2.295 174 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 174 L C -1.108 175.719 176.870 -0.073 0.000 1.035 174 L CA -0.227 54.576 54.840 -0.063 0.000 0.806 174 L CB 0.744 42.757 42.059 -0.076 0.000 1.214 174 L HN 0.234 nan 8.230 nan 0.000 0.426 175 L N 5.275 126.472 121.223 -0.045 0.000 2.333 175 L HA 0.516 4.856 4.340 -0.000 0.000 0.280 175 L C -0.600 176.273 176.870 0.004 0.000 1.004 175 L CA -0.892 53.931 54.840 -0.027 0.000 0.820 175 L CB 1.603 43.661 42.059 -0.001 0.000 1.247 175 L HN 0.548 nan 8.230 nan 0.000 0.416 176 K N 2.386 122.790 120.400 0.007 0.000 2.235 176 K HA 0.353 4.673 4.320 -0.000 0.000 0.266 176 K C -0.839 175.858 176.600 0.162 0.000 0.980 176 K CA -0.631 55.691 56.287 0.059 0.000 0.849 176 K CB 1.342 33.847 32.500 0.007 0.000 1.098 176 K HN 0.436 nan 8.250 nan 0.000 0.445 177 H N 0.913 120.039 119.070 0.093 0.000 2.483 177 H HA 0.533 5.089 4.556 -0.000 0.000 0.338 177 H C -1.357 174.121 175.328 0.249 0.000 1.152 177 H CA -0.227 55.908 56.048 0.146 0.000 1.264 177 H CB 0.906 30.710 29.762 0.071 0.000 1.510 177 H HN 0.632 nan 8.280 nan 0.000 0.530 178 W N 4.168 125.167 121.300 -0.502 0.000 3.425 178 W HA 0.350 5.010 4.660 -0.000 0.000 0.318 178 W C -1.869 174.439 176.519 -0.351 0.000 1.201 178 W CA -0.528 56.648 57.345 -0.281 0.000 1.212 178 W CB 1.241 30.660 29.460 -0.068 0.000 1.355 178 W HN 0.804 nan 8.180 nan 0.000 0.515 179 E N 5.228 124.742 120.200 -1.143 0.000 2.422 179 E HA 0.288 4.638 4.350 -0.000 0.000 0.289 179 E C -2.086 173.867 176.600 -1.079 0.000 0.985 179 E CA -0.942 54.960 56.400 -0.831 0.000 0.812 179 E CB 1.358 30.881 29.700 -0.295 0.000 1.226 179 E HN 0.290 nan 8.360 nan 0.000 0.419 180 F N 2.778 122.246 119.950 -0.803 0.000 2.418 180 F HA 0.473 5.000 4.527 -0.000 0.000 0.341 180 F C -0.442 175.239 175.800 -0.198 0.000 1.120 180 F CA 0.531 58.300 58.000 -0.386 0.000 1.232 180 F CB 0.878 39.896 39.000 0.030 0.000 1.175 180 F HN 0.574 nan 8.300 nan 0.000 0.569 181 D N 0.000 120.048 120.400 -0.587 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 53.880 54.000 -0.201 0.000 0.868 181 D CB 0.000 40.678 40.800 -0.203 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683