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 3jyg_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIYQIAKEF DFCYGHRVWS QELNPDFSLD PCLSCRHLHG HQGKVIVHLE DATA SEQUENCE SRELQRGXVT DFAHLNWFKR FIDEVLDHRF IIDIDDPLFP TLLPHFADKS DATA SEQUENCE ALVWXEEGYA RVDFERIKGE SSPILELYES FVVVRFVPTS ESIASWLLEL DATA SEQUENCE LRSRIQPLGV KVSSVEFLET PKSRARVYNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.544 174.600 -0.093 0.000 1.055 0 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 0 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 1 L N 2.133 123.267 121.223 -0.148 0.000 2.325 1 L HA 0.689 5.029 4.340 -0.001 0.000 0.278 1 L C -0.539 176.068 176.870 -0.437 0.000 1.023 1 L CA -0.979 53.665 54.840 -0.326 0.000 0.811 1 L CB 1.357 43.150 42.059 -0.444 0.000 1.249 1 L HN 0.655 nan 8.230 nan 0.000 0.431 2 I N 1.612 121.924 120.570 -0.429 0.000 2.441 2 I HA 0.360 4.530 4.170 -0.001 0.000 0.295 2 I C -1.127 174.745 176.117 -0.408 0.000 0.994 2 I CA -0.587 60.519 61.300 -0.324 0.000 1.144 2 I CB 1.637 39.562 38.000 -0.125 0.000 1.314 2 I HN 0.395 nan 8.210 nan 0.000 0.445 3 Y N 4.292 124.601 120.300 0.016 0.000 2.352 3 Y HA 0.531 5.081 4.550 -0.001 0.000 0.339 3 Y C -0.070 175.844 175.900 0.022 0.000 0.992 3 Y CA -0.608 57.501 58.100 0.015 0.000 1.100 3 Y CB 1.584 40.046 38.460 0.002 0.000 1.192 3 Y HN 0.450 nan 8.280 nan 0.000 0.458 4 Q N 3.587 123.489 119.800 0.170 0.000 2.423 4 Q HA 0.727 5.067 4.340 -0.001 0.000 0.278 4 Q C -1.244 174.825 176.000 0.115 0.000 1.097 4 Q CA -1.201 54.683 55.803 0.135 0.000 0.809 4 Q CB 3.457 32.282 28.738 0.146 0.000 1.391 4 Q HN 0.740 nan 8.270 nan 0.000 0.428 5 I N -2.022 118.596 120.570 0.079 0.000 2.785 5 I HA 0.980 5.149 4.170 -0.001 0.000 0.302 5 I C -1.144 175.049 176.117 0.128 0.000 1.069 5 I CA -1.003 60.339 61.300 0.070 0.000 1.045 5 I CB 2.279 40.142 38.000 -0.229 0.000 1.236 5 I HN 0.551 nan 8.210 nan 0.000 0.429 6 A N 3.707 126.641 122.820 0.190 0.000 2.449 6 A HA 0.842 5.161 4.320 -0.001 0.000 0.302 6 A C -1.040 176.575 177.584 0.050 0.000 1.048 6 A CA -0.711 51.305 52.037 -0.036 0.000 0.708 6 A CB 1.762 20.615 19.000 -0.246 0.000 1.274 6 A HN 0.839 nan 8.150 nan 0.000 0.410 7 K N 1.614 121.988 120.400 -0.044 0.000 2.464 7 K HA 0.502 4.822 4.320 -0.001 0.000 0.253 7 K C -1.033 175.366 176.600 -0.336 0.000 0.933 7 K CA -0.334 55.844 56.287 -0.182 0.000 0.801 7 K CB 1.669 34.112 32.500 -0.093 0.000 1.271 7 K HN 0.765 nan 8.250 nan 0.000 0.430 8 E N 2.915 122.820 120.200 -0.491 0.000 2.231 8 E HA 0.358 4.707 4.350 -0.001 0.000 0.277 8 E C -1.111 175.086 176.600 -0.672 0.000 0.999 8 E CA -0.650 55.535 56.400 -0.358 0.000 0.827 8 E CB 1.116 30.694 29.700 -0.204 0.000 1.101 8 E HN 0.292 nan 8.360 nan 0.000 0.393 9 F N 1.302 121.308 119.950 0.094 0.000 2.562 9 F HA 0.273 4.800 4.527 -0.001 0.000 0.319 9 F C -0.184 175.716 175.800 0.166 0.000 1.154 9 F CA -1.029 57.041 58.000 0.116 0.000 0.931 9 F CB 1.639 40.723 39.000 0.141 0.000 1.198 9 F HN 0.194 nan 8.300 nan 0.000 0.444 10 D N 3.550 124.120 120.400 0.283 0.000 2.198 10 D HA 0.645 5.284 4.640 -0.001 0.000 0.247 10 D C -0.738 175.782 176.300 0.367 0.000 1.010 10 D CA 0.000 54.138 54.000 0.229 0.000 0.880 10 D CB 2.618 43.473 40.800 0.093 0.000 1.209 10 D HN 0.362 nan 8.370 nan 0.000 0.451 11 F N -1.107 118.914 119.950 0.117 0.000 2.741 11 F HA 0.509 5.035 4.527 -0.000 0.000 0.311 11 F C -1.187 174.718 175.800 0.175 0.000 1.149 11 F CA -1.597 56.480 58.000 0.127 0.000 0.930 11 F CB 0.512 39.568 39.000 0.094 0.000 1.312 11 F HN 0.434 nan 8.300 nan 0.000 0.450 12 C N 1.641 121.050 119.300 0.181 0.000 2.493 12 C HA 1.007 5.467 4.460 -0.001 0.000 0.326 12 C C -1.115 173.992 174.990 0.196 0.000 1.200 12 C CA -0.852 58.174 59.018 0.013 0.000 1.739 12 C CB 0.569 28.215 27.740 -0.157 0.000 2.300 12 C HN 1.316 nan 8.230 nan 0.000 0.500 13 Y N 0.075 120.321 120.300 -0.090 0.000 2.638 13 Y HA 0.823 5.373 4.550 -0.001 0.000 0.335 13 Y C -0.247 175.581 175.900 -0.119 0.000 1.155 13 Y CA -0.769 57.318 58.100 -0.021 0.000 1.046 13 Y CB 0.715 39.259 38.460 0.141 0.000 1.303 13 Y HN 1.128 nan 8.280 nan 0.000 0.460 14 G N 0.072 108.795 108.800 -0.128 0.000 2.441 14 G HA2 0.645 4.604 3.960 -0.001 0.000 0.334 14 G HA3 0.645 4.604 3.960 -0.001 0.000 0.334 14 G C -1.510 172.986 174.900 -0.674 0.000 1.161 14 G CA -0.428 44.463 45.100 -0.348 0.000 0.935 14 G HN 1.332 nan 8.290 nan 0.000 0.488 15 H N -1.417 117.074 119.070 -0.964 0.000 2.902 15 H HA 0.763 5.319 4.556 -0.001 0.000 0.297 15 H C -0.861 174.132 175.328 -0.559 0.000 1.406 15 H CA -1.303 54.179 56.048 -0.943 0.000 1.134 15 H CB 1.368 30.988 29.762 -0.237 0.000 1.833 15 H HN 0.750 nan 8.280 nan 0.000 0.527 16 R N 0.798 121.055 120.500 -0.406 0.000 2.707 16 R HA 0.592 4.931 4.340 -0.001 0.000 0.272 16 R C -2.096 174.069 176.300 -0.224 0.000 1.011 16 R CA -1.067 54.855 56.100 -0.298 0.000 0.893 16 R CB 2.192 32.582 30.300 0.152 0.000 1.233 16 R HN 0.343 nan 8.270 nan 0.000 0.464 17 V N 4.254 124.084 119.914 -0.141 0.000 2.277 17 V HA 0.165 4.284 4.120 -0.001 0.000 0.269 17 V C 0.923 177.016 176.094 -0.002 0.000 1.036 17 V CA -0.678 61.577 62.300 -0.074 0.000 0.821 17 V CB 0.441 32.233 31.823 -0.051 0.000 1.052 17 V HN 0.904 nan 8.190 nan 0.000 0.462 18 W N 3.549 124.875 121.300 0.044 0.000 2.518 18 W HA -0.050 4.610 4.660 -0.001 0.000 0.273 18 W C 1.369 177.917 176.519 0.048 0.000 1.247 18 W CA 0.924 58.304 57.345 0.058 0.000 1.288 18 W CB -0.729 28.777 29.460 0.078 0.000 1.107 18 W HN 0.677 nan 8.180 nan 0.000 0.586 19 S N 0.336 115.672 115.700 -0.605 0.000 2.575 19 S HA -0.013 4.457 4.470 -0.001 0.000 0.215 19 S C 0.846 175.287 174.600 -0.264 0.000 0.966 19 S CA -0.294 57.526 58.200 -0.633 0.000 0.911 19 S CB -0.521 61.951 63.200 -1.214 0.000 0.780 19 S HN 0.359 nan 8.310 nan 0.000 0.514 20 Q N 1.485 121.191 119.800 -0.157 0.000 2.269 20 Q HA 0.038 4.378 4.340 -0.001 0.000 0.300 20 Q C -0.754 175.213 176.000 -0.055 0.000 1.070 20 Q CA 0.839 56.587 55.803 -0.092 0.000 0.957 20 Q CB 0.308 29.014 28.738 -0.054 0.000 1.131 20 Q HN 0.556 nan 8.270 nan 0.000 0.377 21 E N 3.624 123.795 120.200 -0.050 0.000 2.288 21 E HA 0.521 4.871 4.350 -0.001 0.000 0.268 21 E C -1.167 175.423 176.600 -0.016 0.000 0.885 21 E CA -0.731 55.655 56.400 -0.023 0.000 0.767 21 E CB 1.721 31.410 29.700 -0.019 0.000 1.220 21 E HN 0.514 nan 8.360 nan 0.000 0.427 22 L N 1.903 123.126 121.223 0.000 0.000 2.365 22 L HA 0.408 4.747 4.340 -0.001 0.000 0.273 22 L C -0.302 176.588 176.870 0.033 0.000 1.000 22 L CA -1.093 53.755 54.840 0.014 0.000 0.819 22 L CB 1.567 43.638 42.059 0.020 0.000 1.284 22 L HN 0.426 nan 8.230 nan 0.000 0.418 23 N N 3.897 122.627 118.700 0.049 0.000 2.402 23 N HA 0.167 4.906 4.740 -0.001 0.000 0.252 23 N C -1.982 173.616 175.510 0.147 0.000 1.118 23 N CA -1.675 51.436 53.050 0.102 0.000 0.945 23 N CB 1.452 40.009 38.487 0.117 0.000 1.147 23 N HN 0.283 nan 8.380 nan 0.000 0.495 24 P HA 0.016 nan 4.420 nan 0.000 0.230 24 P C 0.293 177.634 177.300 0.068 0.000 1.158 24 P CA 0.608 63.753 63.100 0.075 0.000 0.769 24 P CB 0.466 32.194 31.700 0.046 0.000 0.807 25 D N -1.376 119.081 120.400 0.096 0.000 2.219 25 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 25 D C 1.275 177.479 176.300 -0.160 0.000 0.970 25 D CA 1.161 55.140 54.000 -0.036 0.000 0.851 25 D CB -0.349 40.410 40.800 -0.068 0.000 0.943 25 D HN 0.245 nan 8.370 nan 0.000 0.488 26 F N 0.226 120.178 119.950 0.002 0.000 2.559 26 F HA 0.030 4.557 4.527 -0.001 0.000 0.286 26 F C 2.497 178.298 175.800 0.002 0.000 1.108 26 F CA 0.348 58.350 58.000 0.002 0.000 1.436 26 F CB -0.133 38.869 39.000 0.003 0.000 1.130 26 F HN -0.125 nan 8.300 nan 0.000 0.584 27 S N -0.373 115.432 115.700 0.174 0.000 2.478 27 S HA 0.051 4.520 4.470 -0.001 0.000 0.222 27 S C 1.480 176.111 174.600 0.052 0.000 1.008 27 S CA 0.782 59.039 58.200 0.095 0.000 0.928 27 S CB -0.097 63.148 63.200 0.075 0.000 0.781 27 S HN 0.394 nan 8.310 nan 0.000 0.518 28 L N -0.833 120.413 121.223 0.038 0.000 3.015 28 L HA -0.210 4.129 4.340 -0.001 0.000 0.389 28 L C 0.151 177.030 176.870 0.016 0.000 0.737 28 L CA 1.730 56.579 54.840 0.014 0.000 3.213 28 L CB -1.947 40.115 42.059 0.006 0.000 0.600 28 L HN 0.417 nan 8.230 nan 0.000 0.774 29 D N 1.618 122.031 120.400 0.021 0.000 2.232 29 D HA 0.315 4.955 4.640 -0.001 0.000 0.242 29 D C -1.762 174.551 176.300 0.021 0.000 1.093 29 D CA -1.820 52.191 54.000 0.018 0.000 0.845 29 D CB 1.825 42.634 40.800 0.016 0.000 1.124 29 D HN 0.004 nan 8.370 nan 0.000 0.467 30 P HA 0.087 nan 4.420 nan 0.000 0.249 30 P C 0.681 177.988 177.300 0.011 0.000 1.229 30 P CA -0.328 62.784 63.100 0.020 0.000 0.788 30 P CB -0.101 31.613 31.700 0.022 0.000 1.072 31 C N 1.457 120.762 119.300 0.008 0.000 2.633 31 C HA 0.081 4.541 4.460 -0.001 0.000 0.415 31 C C 1.180 176.147 174.990 -0.039 0.000 1.393 31 C CA -0.281 58.736 59.018 -0.002 0.000 1.700 31 C CB -1.658 26.090 27.740 0.012 0.000 2.541 31 C HN 0.154 nan 8.230 nan 0.000 0.603 32 L N 7.268 128.451 121.223 -0.067 0.000 2.796 32 L HA 0.125 4.464 4.340 -0.001 0.000 0.235 32 L C 1.914 178.622 176.870 -0.270 0.000 1.344 32 L CA -0.013 54.760 54.840 -0.111 0.000 1.245 32 L CB -0.337 41.685 42.059 -0.061 0.000 1.556 32 L HN 0.974 nan 8.230 nan 0.000 0.423 33 S N -1.789 113.744 115.700 -0.278 0.000 2.419 33 S HA -0.219 4.251 4.470 -0.001 0.000 0.233 33 S C 1.843 176.207 174.600 -0.394 0.000 1.016 33 S CA 0.864 58.800 58.200 -0.440 0.000 0.974 33 S CB -0.402 62.700 63.200 -0.163 0.000 0.786 33 S HN 0.660 nan 8.310 nan 0.000 0.492 34 C N 1.865 121.039 119.300 -0.210 0.000 2.437 34 C HA 0.228 4.687 4.460 -0.001 0.000 0.283 34 C C 2.783 177.799 174.990 0.044 0.000 1.424 34 C CA 0.260 59.236 59.018 -0.070 0.000 1.782 34 C CB -1.473 26.277 27.740 0.016 0.000 1.833 34 C HN 0.599 nan 8.230 nan 0.000 0.532 35 R N -0.772 119.691 120.500 -0.062 0.000 2.280 35 R HA 0.003 4.342 4.340 -0.001 0.000 0.207 35 R C 0.286 176.684 176.300 0.164 0.000 1.043 35 R CA 0.347 56.478 56.100 0.051 0.000 1.006 35 R CB -0.298 30.028 30.300 0.044 0.000 0.885 35 R HN 0.727 nan 8.270 nan 0.000 0.467 36 H N 0.527 119.695 119.070 0.165 0.000 2.707 36 H HA 0.105 4.661 4.556 -0.001 0.000 0.359 36 H C 0.133 175.656 175.328 0.325 0.000 1.113 36 H CA -0.823 55.340 56.048 0.192 0.000 1.422 36 H CB 0.806 30.638 29.762 0.116 0.000 1.443 36 H HN -0.061 nan 8.280 nan 0.000 0.591 37 L N 5.409 126.865 121.223 0.388 0.000 2.584 37 L HA 0.002 4.341 4.340 -0.001 0.000 0.272 37 L C 0.766 177.839 176.870 0.339 0.000 1.195 37 L CA 0.445 55.498 54.840 0.356 0.000 0.920 37 L CB -0.512 41.720 42.059 0.289 0.000 1.173 37 L HN 0.779 nan 8.230 nan 0.000 0.489 38 H N 2.085 121.238 119.070 0.138 0.000 3.590 38 H HA 0.824 5.380 4.556 -0.001 0.000 0.318 38 H C -0.444 174.812 175.328 -0.119 0.000 1.648 38 H CA -0.360 55.688 56.048 0.000 0.000 1.174 38 H CB 1.636 31.374 29.762 -0.040 0.000 1.702 38 H HN 0.494 nan 8.280 nan 0.000 0.713 39 G N -1.028 107.577 108.800 -0.325 0.000 2.606 39 G HA2 0.503 4.462 3.960 -0.001 0.000 0.300 39 G HA3 0.503 4.462 3.960 -0.001 0.000 0.300 39 G C -2.039 172.304 174.900 -0.928 0.000 1.360 39 G CA -0.603 44.127 45.100 -0.616 0.000 0.783 39 G HN 0.796 nan 8.290 nan 0.000 0.484 40 H N -0.910 117.795 119.070 -0.608 0.000 3.064 40 H HA 0.401 4.957 4.556 -0.001 0.000 0.352 40 H C -1.190 173.871 175.328 -0.446 0.000 1.260 40 H CA -0.630 55.117 56.048 -0.502 0.000 1.160 40 H CB 2.227 31.618 29.762 -0.619 0.000 1.879 40 H HN 0.531 nan 8.280 nan 0.000 0.544 41 Q N 1.101 120.831 119.800 -0.116 0.000 2.314 41 Q HA 0.449 4.789 4.340 -0.001 0.000 0.257 41 Q C -0.211 175.674 176.000 -0.192 0.000 0.975 41 Q CA -0.407 55.312 55.803 -0.140 0.000 0.933 41 Q CB 0.818 29.497 28.738 -0.099 0.000 1.195 41 Q HN 0.811 nan 8.270 nan 0.000 0.426 42 G N 3.456 112.071 108.800 -0.308 0.000 2.389 42 G HA2 0.483 4.442 3.960 -0.001 0.000 0.317 42 G HA3 0.483 4.442 3.960 -0.001 0.000 0.317 42 G C -1.278 173.349 174.900 -0.455 0.000 1.137 42 G CA -0.649 44.120 45.100 -0.550 0.000 0.870 42 G HN 0.579 nan 8.290 nan 0.000 0.496 43 K N 1.696 121.792 120.400 -0.507 0.000 2.507 43 K HA 0.500 4.820 4.320 -0.001 0.000 0.252 43 K C -1.061 175.536 176.600 -0.004 0.000 0.943 43 K CA -0.595 55.605 56.287 -0.146 0.000 0.808 43 K CB 2.100 34.524 32.500 -0.127 0.000 1.142 43 K HN 0.270 nan 8.250 nan 0.000 0.426 44 V N 6.030 126.153 119.914 0.347 0.000 2.432 44 V HA 0.396 4.516 4.120 -0.001 0.000 0.275 44 V C 0.074 176.395 176.094 0.379 0.000 1.043 44 V CA -0.590 62.004 62.300 0.490 0.000 0.925 44 V CB 1.043 33.253 31.823 0.644 0.000 0.985 44 V HN 0.648 nan 8.190 nan 0.000 0.466 45 I N 5.073 125.795 120.570 0.253 0.000 2.382 45 I HA 0.418 4.587 4.170 -0.001 0.000 0.286 45 I C -0.575 175.586 176.117 0.072 0.000 1.002 45 I CA -0.731 60.641 61.300 0.121 0.000 1.135 45 I CB 1.889 39.908 38.000 0.032 0.000 1.288 45 I HN 0.264 nan 8.210 nan 0.000 0.448 46 V N 5.834 125.774 119.914 0.043 0.000 2.394 46 V HA 0.311 4.431 4.120 -0.001 0.000 0.282 46 V C -0.064 175.949 176.094 -0.135 0.000 1.031 46 V CA -0.481 61.810 62.300 -0.016 0.000 0.881 46 V CB 1.033 32.831 31.823 -0.043 0.000 0.982 46 V HN 0.583 nan 8.190 nan 0.000 0.451 47 H N 5.857 124.943 119.070 0.026 0.000 2.511 47 H HA 0.561 5.117 4.556 -0.001 0.000 0.328 47 H C -0.762 174.585 175.328 0.031 0.000 1.044 47 H CA -0.428 55.646 56.048 0.043 0.000 1.212 47 H CB 1.971 31.755 29.762 0.037 0.000 1.428 47 H HN 0.415 nan 8.280 nan 0.000 0.483 48 L N 2.174 123.473 121.223 0.127 0.000 2.342 48 L HA 0.452 4.792 4.340 -0.001 0.000 0.271 48 L C 0.054 176.977 176.870 0.088 0.000 1.008 48 L CA -0.602 54.286 54.840 0.081 0.000 0.818 48 L CB 2.531 44.617 42.059 0.046 0.000 1.296 48 L HN 0.582 nan 8.230 nan 0.000 0.427 49 E N 1.298 121.544 120.200 0.075 0.000 2.331 49 E HA 0.610 4.959 4.350 -0.001 0.000 0.275 49 E C -1.624 175.022 176.600 0.077 0.000 0.895 49 E CA -0.431 56.020 56.400 0.084 0.000 0.753 49 E CB 2.358 32.106 29.700 0.080 0.000 1.216 49 E HN 0.659 nan 8.360 nan 0.000 0.434 50 S N 2.882 118.647 115.700 0.109 0.000 2.618 50 S HA 0.531 5.000 4.470 -0.001 0.000 0.277 50 S C 0.173 174.881 174.600 0.180 0.000 1.138 50 S CA -0.978 57.289 58.200 0.111 0.000 0.844 50 S CB 1.727 64.977 63.200 0.083 0.000 1.127 50 S HN 0.529 nan 8.310 nan 0.000 0.474 51 R N 0.768 121.358 120.500 0.150 0.000 2.290 51 R HA 0.303 4.643 4.340 -0.001 0.000 0.197 51 R C -0.071 176.401 176.300 0.287 0.000 0.913 51 R CA 0.384 56.589 56.100 0.176 0.000 1.040 51 R CB -0.450 29.902 30.300 0.086 0.000 0.992 51 R HN 0.898 nan 8.270 nan 0.000 0.500 52 E N 0.658 120.977 120.200 0.199 0.000 2.340 52 E HA 0.391 4.741 4.350 -0.001 0.000 0.273 52 E C -0.775 175.734 176.600 -0.151 0.000 0.891 52 E CA -0.804 55.643 56.400 0.079 0.000 0.757 52 E CB 1.899 31.622 29.700 0.038 0.000 1.231 52 E HN -0.146 nan 8.360 nan 0.000 0.439 53 L N 1.707 122.676 121.223 -0.423 0.000 2.349 53 L HA 0.228 4.568 4.340 -0.001 0.000 0.275 53 L C 0.253 177.012 176.870 -0.186 0.000 1.115 53 L CA -0.272 54.336 54.840 -0.387 0.000 0.820 53 L CB 0.682 42.427 42.059 -0.524 0.000 1.135 53 L HN 0.429 nan 8.230 nan 0.000 0.445 54 Q N 3.497 123.220 119.800 -0.128 0.000 2.325 54 Q HA 0.319 4.659 4.340 -0.001 0.000 0.262 54 Q C -0.374 175.583 176.000 -0.071 0.000 0.968 54 Q CA -0.665 55.093 55.803 -0.076 0.000 0.877 54 Q CB 1.414 30.126 28.738 -0.044 0.000 1.253 54 Q HN 0.430 nan 8.270 nan 0.000 0.448 55 R N 1.689 122.154 120.500 -0.058 0.000 3.416 55 R HA -0.251 4.089 4.340 -0.001 0.000 0.263 55 R C 0.453 176.714 176.300 -0.064 0.000 1.053 55 R CA 0.447 56.518 56.100 -0.047 0.000 0.705 55 R CB -2.102 28.181 30.300 -0.028 0.000 1.124 55 R HN 1.125 nan 8.270 nan 0.000 0.444 59 T N -0.029 114.464 114.554 -0.103 0.000 2.840 59 T HA 0.296 4.646 4.350 -0.001 0.000 0.317 59 T C -2.283 172.329 174.700 -0.148 0.000 1.401 59 T CA -0.250 61.839 62.100 -0.019 0.000 1.028 59 T CB 1.848 70.778 68.868 0.104 0.000 1.317 59 T HN 0.401 nan 8.240 nan 0.000 0.495 60 D N 2.050 122.348 120.400 -0.171 0.000 2.450 60 D HA 0.052 4.691 4.640 -0.001 0.000 0.247 60 D C 1.056 177.203 176.300 -0.254 0.000 1.162 60 D CA 0.160 53.951 54.000 -0.348 0.000 0.879 60 D CB 0.408 40.849 40.800 -0.597 0.000 1.163 60 D HN 0.429 nan 8.370 nan 0.000 0.472 61 F N 2.773 122.676 119.950 -0.078 0.000 2.141 61 F HA -0.273 4.254 4.527 -0.001 0.000 0.300 61 F C 2.547 178.350 175.800 0.005 0.000 1.079 61 F CA 1.519 59.506 58.000 -0.022 0.000 1.264 61 F CB -0.705 38.273 39.000 -0.037 0.000 1.011 61 F HN 0.546 nan 8.300 nan 0.000 0.487 62 A N -1.449 121.437 122.820 0.110 0.000 2.172 62 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 62 A C 1.489 179.188 177.584 0.192 0.000 1.154 62 A CA 1.052 53.154 52.037 0.107 0.000 0.701 62 A CB -1.310 17.716 19.000 0.043 0.000 0.789 62 A HN 0.601 nan 8.150 nan 0.000 0.465 63 H N -1.222 117.962 119.070 0.191 0.000 2.553 63 H HA 0.244 4.799 4.556 -0.001 0.000 0.269 63 H C 0.890 176.421 175.328 0.339 0.000 1.011 63 H CA 0.009 56.197 56.048 0.233 0.000 1.150 63 H CB 0.049 29.906 29.762 0.158 0.000 1.339 63 H HN 0.372 nan 8.280 nan 0.000 0.604 64 L N -0.024 121.411 121.223 0.353 0.000 2.808 64 L HA 0.062 4.401 4.340 -0.001 0.000 0.246 64 L C 1.144 178.035 176.870 0.036 0.000 1.153 64 L CA -0.208 54.723 54.840 0.152 0.000 0.956 64 L CB 0.251 42.483 42.059 0.289 0.000 1.270 64 L HN 0.242 nan 8.230 nan 0.000 0.528 65 N N 1.180 119.999 118.700 0.198 0.000 2.104 65 N HA -0.232 4.508 4.740 -0.001 0.000 0.190 65 N C 1.699 177.269 175.510 0.099 0.000 1.024 65 N CA 1.650 54.804 53.050 0.172 0.000 0.853 65 N CB -0.222 38.389 38.487 0.206 0.000 1.008 65 N HN 0.580 nan 8.380 nan 0.000 0.424 66 W N 0.145 121.532 121.300 0.146 0.000 2.364 66 W HA -0.108 4.552 4.660 -0.000 0.000 0.281 66 W C 1.592 178.181 176.519 0.117 0.000 1.219 66 W CA 0.118 57.529 57.345 0.111 0.000 1.220 66 W CB -1.325 28.187 29.460 0.086 0.000 1.127 66 W HN -0.012 nan 8.180 nan 0.000 0.556 67 F N 2.416 121.567 119.950 -1.331 0.000 2.270 67 F HA 0.077 4.603 4.527 -0.001 0.000 0.295 67 F C 2.686 178.060 175.800 -0.710 0.000 1.087 67 F CA 1.948 59.124 58.000 -1.373 0.000 1.365 67 F CB -0.546 37.373 39.000 -1.802 0.000 1.056 67 F HN -0.258 nan 8.300 nan 0.000 0.506 68 K N 0.401 120.520 120.400 -0.469 0.000 2.044 68 K HA -0.267 4.053 4.320 -0.001 0.000 0.210 68 K C 2.473 178.965 176.600 -0.179 0.000 1.049 68 K CA 1.806 57.983 56.287 -0.184 0.000 0.927 68 K CB -0.256 32.347 32.500 0.173 0.000 0.713 68 K HN 0.193 nan 8.250 nan 0.000 0.443 69 R N -0.464 119.979 120.500 -0.094 0.000 2.073 69 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 69 R C 2.254 178.498 176.300 -0.093 0.000 1.134 69 R CA 1.760 57.839 56.100 -0.035 0.000 0.952 69 R CB -0.425 29.914 30.300 0.066 0.000 0.850 69 R HN 0.253 nan 8.270 nan 0.000 0.433 70 F N 1.424 121.219 119.950 -0.258 0.000 2.065 70 F HA -0.293 4.234 4.527 -0.001 0.000 0.298 70 F C 1.942 177.464 175.800 -0.463 0.000 1.112 70 F CA 1.579 59.385 58.000 -0.324 0.000 1.212 70 F CB -0.290 38.492 39.000 -0.364 0.000 0.975 70 F HN -0.024 nan 8.300 nan 0.000 0.476 71 I N 0.701 120.831 120.570 -0.735 0.000 2.163 71 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 71 I C 2.091 177.885 176.117 -0.539 0.000 1.085 71 I CA 1.719 62.543 61.300 -0.793 0.000 1.347 71 I CB -1.539 36.085 38.000 -0.627 0.000 1.044 71 I HN 0.199 nan 8.210 nan 0.000 0.408 72 D N 0.519 120.729 120.400 -0.316 0.000 2.117 72 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 72 D C 2.206 178.399 176.300 -0.179 0.000 0.982 72 D CA 1.143 55.047 54.000 -0.161 0.000 0.828 72 D CB -0.066 40.687 40.800 -0.078 0.000 0.967 72 D HN 0.454 nan 8.370 nan 0.000 0.464 73 E N -0.432 119.632 120.200 -0.227 0.000 2.250 73 E HA 0.010 4.360 4.350 -0.001 0.000 0.192 73 E C 1.849 178.301 176.600 -0.245 0.000 0.986 73 E CA 0.192 56.488 56.400 -0.174 0.000 0.849 73 E CB 0.756 30.399 29.700 -0.094 0.000 0.797 73 E HN 0.074 nan 8.360 nan 0.000 0.482 74 V N 0.405 120.029 119.914 -0.483 0.000 2.690 74 V HA -0.014 4.106 4.120 -0.001 0.000 0.240 74 V C 1.824 177.586 176.094 -0.552 0.000 1.078 74 V CA 0.717 62.649 62.300 -0.614 0.000 1.102 74 V CB 0.108 31.271 31.823 -1.099 0.000 0.800 74 V HN 0.168 nan 8.190 nan 0.000 0.479 75 L N -0.476 120.360 121.223 -0.646 0.000 2.470 75 L HA 0.262 4.602 4.340 -0.001 0.000 0.219 75 L C 0.734 177.499 176.870 -0.176 0.000 1.071 75 L CA 0.171 54.701 54.840 -0.516 0.000 0.850 75 L CB 0.002 41.470 42.059 -0.986 0.000 1.040 75 L HN 0.292 nan 8.230 nan 0.000 0.475 76 D N -0.325 120.011 120.400 -0.108 0.000 2.389 76 D HA 0.049 4.689 4.640 -0.001 0.000 0.247 76 D C 0.077 176.540 176.300 0.272 0.000 1.128 76 D CA 0.157 54.284 54.000 0.212 0.000 0.884 76 D CB 0.269 41.197 40.800 0.214 0.000 1.194 76 D HN 0.147 nan 8.370 nan 0.000 0.441 77 H N 1.083 120.240 119.070 0.145 0.000 2.839 77 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 77 H C -0.427 174.941 175.328 0.066 0.000 1.224 77 H CA 0.889 56.987 56.048 0.084 0.000 1.144 77 H CB -0.771 29.014 29.762 0.038 0.000 1.372 77 H HN 0.271 nan 8.280 nan 0.000 0.408 78 R N -0.385 120.205 120.500 0.151 0.000 2.912 78 R HA 0.544 4.884 4.340 -0.001 0.000 0.262 78 R C -0.609 175.794 176.300 0.172 0.000 1.057 78 R CA -1.055 55.115 56.100 0.116 0.000 0.981 78 R CB 1.045 31.392 30.300 0.080 0.000 1.201 78 R HN 0.079 nan 8.270 nan 0.000 0.484 79 F N 1.742 121.676 119.950 -0.028 0.000 2.411 79 F HA 0.485 5.011 4.527 -0.001 0.000 0.352 79 F C -0.209 175.710 175.800 0.197 0.000 1.123 79 F CA -0.843 57.188 58.000 0.052 0.000 1.044 79 F CB 0.672 39.599 39.000 -0.123 0.000 1.135 79 F HN 0.296 nan 8.300 nan 0.000 0.461 80 I N 8.029 128.629 120.570 0.050 0.000 2.325 80 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 80 I C -0.446 175.785 176.117 0.191 0.000 1.019 80 I CA -0.417 60.966 61.300 0.140 0.000 1.302 80 I CB 1.251 39.295 38.000 0.073 0.000 1.401 80 I HN 0.551 nan 8.210 nan 0.000 0.485 81 I N 5.592 126.349 120.570 0.313 0.000 2.533 81 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 81 I C -0.629 175.611 176.117 0.204 0.000 1.056 81 I CA -0.641 60.883 61.300 0.372 0.000 1.057 81 I CB 1.935 40.233 38.000 0.497 0.000 1.240 81 I HN 0.491 nan 8.210 nan 0.000 0.423 82 D N 6.005 126.536 120.400 0.220 0.000 2.417 82 D HA -0.036 4.603 4.640 -0.001 0.000 0.250 82 D C 1.100 177.480 176.300 0.134 0.000 1.166 82 D CA 0.206 54.297 54.000 0.151 0.000 0.881 82 D CB 1.048 42.081 40.800 0.387 0.000 1.164 82 D HN 0.568 nan 8.370 nan 0.000 0.467 83 I N 3.387 123.960 120.570 0.005 0.000 2.229 83 I HA -0.287 3.883 4.170 -0.001 0.000 0.250 83 I C 1.076 177.016 176.117 -0.296 0.000 1.096 83 I CA 1.701 62.851 61.300 -0.250 0.000 1.358 83 I CB 0.062 37.981 38.000 -0.135 0.000 1.047 83 I HN 0.369 nan 8.210 nan 0.000 0.422 84 D N 0.205 120.531 120.400 -0.122 0.000 2.368 84 D HA 0.026 4.666 4.640 -0.001 0.000 0.218 84 D C 0.139 176.144 176.300 -0.492 0.000 1.112 84 D CA 0.040 53.918 54.000 -0.203 0.000 0.834 84 D CB -0.495 40.271 40.800 -0.056 0.000 0.953 84 D HN 0.371 nan 8.370 nan 0.000 0.505 85 D N 1.058 121.191 120.400 -0.444 0.000 2.493 85 D HA -0.035 4.605 4.640 -0.001 0.000 0.240 85 D C -1.539 174.454 176.300 -0.511 0.000 1.142 85 D CA -1.347 52.176 54.000 -0.795 0.000 0.872 85 D CB 1.784 42.501 40.800 -0.139 0.000 1.173 85 D HN -0.042 nan 8.370 nan 0.000 0.467 86 P HA -0.049 nan 4.420 nan 0.000 0.222 86 P C 1.333 178.558 177.300 -0.124 0.000 1.147 86 P CA 0.732 63.651 63.100 -0.303 0.000 0.790 86 P CB 0.214 31.764 31.700 -0.251 0.000 0.780 87 L N -3.077 118.094 121.223 -0.088 0.000 2.599 87 L HA 0.024 4.363 4.340 -0.001 0.000 0.230 87 L C 2.007 178.849 176.870 -0.047 0.000 1.141 87 L CA 0.078 54.895 54.840 -0.038 0.000 0.877 87 L CB -0.599 41.457 42.059 -0.005 0.000 1.009 87 L HN -0.073 nan 8.230 nan 0.000 0.447 88 F N 2.438 122.297 119.950 -0.151 0.000 2.045 88 F HA -0.245 4.281 4.527 -0.001 0.000 0.297 88 F C -0.435 175.293 175.800 -0.120 0.000 1.114 88 F CA 2.325 60.232 58.000 -0.155 0.000 1.207 88 F CB -1.159 37.752 39.000 -0.148 0.000 0.964 88 F HN 0.111 nan 8.300 nan 0.000 0.486 89 P HA -0.106 nan 4.420 nan 0.000 0.220 89 P C 1.537 178.816 177.300 -0.035 0.000 1.148 89 P CA 2.133 65.270 63.100 0.061 0.000 0.803 89 P CB -0.191 31.541 31.700 0.054 0.000 0.782 90 T N -0.802 113.716 114.554 -0.060 0.000 2.851 90 T HA 0.020 4.369 4.350 -0.001 0.000 0.262 90 T C 1.635 176.273 174.700 -0.103 0.000 1.043 90 T CA 0.993 63.053 62.100 -0.066 0.000 1.140 90 T CB -0.596 68.243 68.868 -0.049 0.000 0.872 90 T HN 0.069 nan 8.240 nan 0.000 0.446 91 L N -0.212 120.897 121.223 -0.190 0.000 2.307 91 L HA 0.237 4.576 4.340 -0.001 0.000 0.211 91 L C 0.221 176.893 176.870 -0.329 0.000 1.099 91 L CA 0.535 55.225 54.840 -0.250 0.000 0.816 91 L CB 0.070 41.934 42.059 -0.325 0.000 0.952 91 L HN 0.151 nan 8.230 nan 0.000 0.455 92 L N 0.663 121.644 121.223 -0.404 0.000 2.784 92 L HA 0.245 4.585 4.340 -0.001 0.000 0.241 92 L C -1.466 175.482 176.870 0.129 0.000 1.352 92 L CA -0.798 53.968 54.840 -0.124 0.000 0.911 92 L CB 0.419 42.149 42.059 -0.547 0.000 1.227 92 L HN -0.178 nan 8.230 nan 0.000 0.501 93 P HA -0.186 nan 4.420 nan 0.000 0.218 93 P C 0.895 178.157 177.300 -0.064 0.000 1.148 93 P CA 1.501 64.611 63.100 0.017 0.000 0.822 93 P CB 0.179 31.847 31.700 -0.053 0.000 0.784 94 H N -2.024 117.045 119.070 -0.002 0.000 2.559 94 H HA 0.100 4.656 4.556 -0.001 0.000 0.273 94 H C 0.492 175.394 175.328 -0.710 0.000 1.000 94 H CA 0.834 56.653 56.048 -0.382 0.000 1.195 94 H CB -0.728 28.663 29.762 -0.618 0.000 1.368 94 H HN 0.199 nan 8.280 nan 0.000 0.592 95 F N -1.442 118.505 119.950 -0.006 0.000 2.810 95 F HA 0.405 4.931 4.527 -0.001 0.000 0.353 95 F C 1.454 177.326 175.800 0.120 0.000 1.227 95 F CA -0.198 57.808 58.000 0.010 0.000 1.210 95 F CB 0.402 39.388 39.000 -0.024 0.000 1.039 95 F HN 0.076 nan 8.300 nan 0.000 0.509 96 A N 0.204 123.115 122.820 0.153 0.000 2.070 96 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 96 A C 2.005 179.665 177.584 0.128 0.000 1.159 96 A CA 2.138 54.268 52.037 0.155 0.000 0.656 96 A CB -0.471 18.558 19.000 0.048 0.000 0.800 96 A HN 0.461 nan 8.150 nan 0.000 0.453 97 D N -1.145 119.308 120.400 0.088 0.000 2.355 97 D HA -0.058 4.582 4.640 -0.001 0.000 0.218 97 D C 0.549 176.882 176.300 0.055 0.000 1.004 97 D CA 0.558 54.587 54.000 0.048 0.000 0.880 97 D CB -0.534 40.279 40.800 0.022 0.000 0.911 97 D HN 0.464 nan 8.370 nan 0.000 0.528 98 K N -0.664 119.808 120.400 0.120 0.000 3.088 98 K HA -0.219 4.101 4.320 -0.001 0.000 0.273 98 K C 1.099 177.754 176.600 0.091 0.000 1.111 98 K CA 0.884 57.210 56.287 0.065 0.000 0.803 98 K CB -2.277 30.132 32.500 -0.152 0.000 1.226 98 K HN 0.418 nan 8.250 nan 0.000 0.485 99 S N -0.474 115.294 115.700 0.113 0.000 2.427 99 S HA 0.149 4.618 4.470 -0.001 0.000 0.224 99 S C 1.386 176.063 174.600 0.128 0.000 1.047 99 S CA 0.166 58.429 58.200 0.106 0.000 0.953 99 S CB 0.377 63.618 63.200 0.068 0.000 0.824 99 S HN 0.396 nan 8.310 nan 0.000 0.502 100 A N 2.018 124.940 122.820 0.171 0.000 3.135 100 A HA 0.640 4.959 4.320 -0.001 0.000 0.253 100 A C -0.095 177.541 177.584 0.086 0.000 1.638 100 A CA -0.528 51.612 52.037 0.172 0.000 1.295 100 A CB -0.832 18.311 19.000 0.238 0.000 1.106 100 A HN 0.551 nan 8.150 nan 0.000 0.648 101 L N 0.191 121.405 121.223 -0.016 0.000 2.342 101 L HA 0.545 4.884 4.340 -0.001 0.000 0.271 101 L C -0.706 176.008 176.870 -0.261 0.000 1.008 101 L CA -1.085 53.601 54.840 -0.256 0.000 0.818 101 L CB 2.212 44.036 42.059 -0.392 0.000 1.296 101 L HN 0.043 nan 8.230 nan 0.000 0.427 102 V N 0.782 120.488 119.914 -0.347 0.000 2.311 102 V HA 0.280 4.399 4.120 -0.001 0.000 0.275 102 V C -0.481 175.400 176.094 -0.355 0.000 1.022 102 V CA -0.537 61.639 62.300 -0.206 0.000 0.830 102 V CB 0.546 32.314 31.823 -0.091 0.000 1.012 102 V HN 0.594 nan 8.190 nan 0.000 0.452 106 E N 0.904 121.242 120.200 0.229 0.000 2.515 106 E HA 0.067 4.416 4.350 -0.001 0.000 0.201 106 E C 0.910 177.871 176.600 0.601 0.000 1.071 106 E CA 0.972 57.556 56.400 0.307 0.000 0.880 106 E CB 0.019 29.879 29.700 0.266 0.000 0.828 106 E HN 0.443 nan 8.360 nan 0.000 0.540 107 G N 0.197 109.309 108.800 0.521 0.000 2.204 107 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 107 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 107 G C -0.379 174.927 174.900 0.676 0.000 1.062 107 G CA 0.323 45.774 45.100 0.586 0.000 0.798 107 G HN 0.343 nan 8.290 nan 0.000 0.496 108 Y N -2.396 118.225 120.300 0.535 0.000 2.634 108 Y HA 0.901 5.451 4.550 -0.001 0.000 0.340 108 Y C -0.088 175.841 175.900 0.049 0.000 1.058 108 Y CA -1.754 56.506 58.100 0.267 0.000 1.081 108 Y CB 0.972 39.573 38.460 0.235 0.000 1.295 108 Y HN 0.967 nan 8.280 nan 0.000 0.487 109 A N 1.786 124.360 122.820 -0.410 0.000 2.413 109 A HA 0.876 5.195 4.320 -0.001 0.000 0.307 109 A C -0.967 176.479 177.584 -0.231 0.000 1.087 109 A CA -1.276 50.311 52.037 -0.751 0.000 0.750 109 A CB 1.509 19.449 19.000 -1.767 0.000 1.296 109 A HN 0.820 nan 8.150 nan 0.000 0.423 110 R N 0.088 120.456 120.500 -0.221 0.000 2.787 110 R HA 0.588 4.927 4.340 -0.001 0.000 0.271 110 R C -0.152 175.952 176.300 -0.326 0.000 0.993 110 R CA -0.808 55.231 56.100 -0.102 0.000 0.993 110 R CB 1.754 32.123 30.300 0.114 0.000 1.155 110 R HN 0.738 nan 8.270 nan 0.000 0.486 111 V N -1.095 118.513 119.914 -0.510 0.000 2.963 111 V HA 0.055 4.174 4.120 -0.001 0.000 0.306 111 V C 0.260 175.980 176.094 -0.623 0.000 1.077 111 V CA -0.479 61.257 62.300 -0.940 0.000 1.124 111 V CB 0.745 31.500 31.823 -1.780 0.000 0.987 111 V HN 0.638 nan 8.190 nan 0.000 0.487 112 D N 2.097 122.280 120.400 -0.362 0.000 2.344 112 D HA 0.181 4.820 4.640 -0.001 0.000 0.253 112 D C 0.524 176.814 176.300 -0.016 0.000 1.255 112 D CA -0.081 53.887 54.000 -0.054 0.000 0.894 112 D CB 0.358 41.203 40.800 0.074 0.000 1.067 112 D HN 0.549 nan 8.370 nan 0.000 0.492 113 F N 1.957 121.945 119.950 0.063 0.000 2.407 113 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 113 F C 2.254 178.093 175.800 0.066 0.000 1.097 113 F CA 0.331 58.379 58.000 0.080 0.000 1.422 113 F CB 0.139 39.167 39.000 0.048 0.000 1.067 113 F HN 0.380 nan 8.300 nan 0.000 0.539 114 E N 0.650 120.969 120.200 0.199 0.000 2.147 114 E HA -0.271 4.079 4.350 -0.001 0.000 0.199 114 E C 2.173 178.811 176.600 0.062 0.000 1.005 114 E CA 1.592 58.059 56.400 0.112 0.000 0.810 114 E CB -0.467 29.282 29.700 0.082 0.000 0.736 114 E HN 0.528 nan 8.360 nan 0.000 0.460 115 R N 1.300 121.825 120.500 0.043 0.000 2.276 115 R HA 0.005 4.344 4.340 -0.001 0.000 0.203 115 R C 2.014 178.232 176.300 -0.136 0.000 1.017 115 R CA 0.972 57.030 56.100 -0.069 0.000 1.010 115 R CB -0.410 29.805 30.300 -0.142 0.000 0.900 115 R HN 0.299 nan 8.270 nan 0.000 0.469 116 I N -2.607 117.919 120.570 -0.073 0.000 3.936 116 I HA 0.326 4.496 4.170 -0.001 0.000 0.330 116 I C -0.283 175.842 176.117 0.013 0.000 1.509 116 I CA -0.933 60.306 61.300 -0.101 0.000 1.126 116 I CB 0.188 38.069 38.000 -0.198 0.000 1.115 116 I HN -0.086 nan 8.210 nan 0.000 0.424 117 K N 2.363 122.791 120.400 0.046 0.000 2.489 117 K HA 0.181 4.501 4.320 -0.001 0.000 0.278 117 K C 1.333 177.953 176.600 0.033 0.000 1.000 117 K CA 1.449 57.770 56.287 0.057 0.000 1.012 117 K CB 0.355 32.885 32.500 0.050 0.000 0.903 117 K HN 0.574 nan 8.250 nan 0.000 0.485 118 G N 2.361 111.182 108.800 0.036 0.000 2.184 118 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.264 118 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.264 118 G C -0.019 174.899 174.900 0.029 0.000 0.975 118 G CA 0.123 45.239 45.100 0.028 0.000 0.642 118 G HN 0.633 nan 8.290 nan 0.000 0.536 119 E N 1.246 121.463 120.200 0.028 0.000 2.392 119 E HA 0.409 4.758 4.350 -0.001 0.000 0.259 119 E C 1.266 177.891 176.600 0.042 0.000 1.108 119 E CA 0.458 56.874 56.400 0.027 0.000 0.916 119 E CB 0.927 30.618 29.700 -0.016 0.000 0.989 119 E HN 0.691 nan 8.360 nan 0.000 0.432 120 S N 0.563 116.290 115.700 0.044 0.000 2.576 120 S HA 0.015 4.485 4.470 -0.001 0.000 0.272 120 S C 1.265 175.891 174.600 0.044 0.000 1.352 120 S CA -0.139 58.085 58.200 0.039 0.000 1.021 120 S CB 0.901 64.122 63.200 0.036 0.000 0.887 120 S HN 0.398 nan 8.310 nan 0.000 0.542 121 S N 2.684 118.404 115.700 0.032 0.000 2.365 121 S HA -0.058 4.412 4.470 -0.001 0.000 0.225 121 S C -0.848 173.771 174.600 0.031 0.000 1.039 121 S CA 1.818 60.036 58.200 0.030 0.000 1.033 121 S CB -1.630 61.579 63.200 0.016 0.000 0.887 121 S HN 0.717 nan 8.310 nan 0.000 0.447 122 P HA 0.000 nan 4.420 nan 0.000 0.218 122 P C 1.213 178.520 177.300 0.013 0.000 1.149 122 P CA 0.704 63.809 63.100 0.009 0.000 0.817 122 P CB -0.051 31.651 31.700 0.002 0.000 0.785 123 I N -1.146 119.448 120.570 0.040 0.000 2.286 123 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 123 I C 2.246 178.457 176.117 0.157 0.000 1.104 123 I CA 1.303 62.641 61.300 0.062 0.000 1.397 123 I CB -1.383 36.664 38.000 0.078 0.000 1.072 123 I HN -0.014 nan 8.210 nan 0.000 0.417 124 L N 0.376 121.702 121.223 0.172 0.000 2.042 124 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 124 L C 2.440 179.440 176.870 0.215 0.000 1.076 124 L CA 1.510 56.504 54.840 0.257 0.000 0.749 124 L CB -0.603 41.557 42.059 0.168 0.000 0.893 124 L HN 0.273 nan 8.230 nan 0.000 0.432 125 E N -0.088 120.165 120.200 0.088 0.000 2.106 125 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 125 E C 2.031 178.621 176.600 -0.018 0.000 0.984 125 E CA 0.967 57.386 56.400 0.032 0.000 0.806 125 E CB -0.143 29.554 29.700 -0.005 0.000 0.750 125 E HN 0.273 nan 8.360 nan 0.000 0.458 126 L N 0.104 121.286 121.223 -0.069 0.000 1.994 126 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 126 L C 1.901 178.640 176.870 -0.219 0.000 1.071 126 L CA 1.838 56.539 54.840 -0.231 0.000 0.745 126 L CB -0.638 41.233 42.059 -0.314 0.000 0.892 126 L HN 0.069 nan 8.230 nan 0.000 0.431 127 Y N 0.398 120.785 120.300 0.145 0.000 2.352 127 Y HA -0.089 4.461 4.550 -0.001 0.000 0.292 127 Y C 2.548 178.605 175.900 0.260 0.000 1.136 127 Y CA 1.198 59.417 58.100 0.198 0.000 1.227 127 Y CB -0.497 37.994 38.460 0.052 0.000 0.991 127 Y HN 0.315 nan 8.280 nan 0.000 0.545 128 E N -0.314 120.167 120.200 0.469 0.000 2.204 128 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 128 E C 2.096 178.782 176.600 0.143 0.000 0.990 128 E CA 1.249 57.872 56.400 0.371 0.000 0.821 128 E CB -0.222 29.570 29.700 0.154 0.000 0.750 128 E HN 0.439 nan 8.360 nan 0.000 0.477 129 S N 0.516 116.189 115.700 -0.046 0.000 2.402 129 S HA -0.064 4.405 4.470 -0.001 0.000 0.229 129 S C 0.616 175.119 174.600 -0.161 0.000 1.021 129 S CA 0.580 58.656 58.200 -0.206 0.000 0.974 129 S CB -0.159 62.739 63.200 -0.503 0.000 0.800 129 S HN 0.073 nan 8.310 nan 0.000 0.484 130 F N 1.548 121.550 119.950 0.088 0.000 2.410 130 F HA 0.408 4.934 4.527 -0.001 0.000 0.348 130 F C 0.068 175.917 175.800 0.081 0.000 1.106 130 F CA -0.859 57.196 58.000 0.093 0.000 1.163 130 F CB 0.694 39.698 39.000 0.005 0.000 1.129 130 F HN -0.223 nan 8.300 nan 0.000 0.516 131 V N 4.941 125.037 119.914 0.304 0.000 2.378 131 V HA 0.367 4.486 4.120 -0.001 0.000 0.288 131 V C -0.484 175.701 176.094 0.152 0.000 1.016 131 V CA -0.788 61.616 62.300 0.173 0.000 0.840 131 V CB 1.579 33.423 31.823 0.036 0.000 0.994 131 V HN 0.471 nan 8.190 nan 0.000 0.431 132 V N 6.554 126.518 119.914 0.084 0.000 2.439 132 V HA 0.637 4.756 4.120 -0.001 0.000 0.282 132 V C 0.022 176.065 176.094 -0.084 0.000 1.039 132 V CA -0.366 61.938 62.300 0.007 0.000 0.913 132 V CB 1.658 33.449 31.823 -0.053 0.000 0.983 132 V HN 0.734 nan 8.190 nan 0.000 0.460 133 V N 2.761 122.567 119.914 -0.179 0.000 3.102 133 V HA 0.644 4.764 4.120 -0.001 0.000 0.312 133 V C -0.092 175.776 176.094 -0.377 0.000 1.135 133 V CA -1.238 60.787 62.300 -0.459 0.000 1.022 133 V CB 2.256 33.269 31.823 -1.351 0.000 1.056 133 V HN 0.719 nan 8.190 nan 0.000 0.436 134 R N 2.030 122.324 120.500 -0.343 0.000 4.141 134 R HA 0.596 4.935 4.340 -0.001 0.000 0.281 134 R C -1.106 175.202 176.300 0.014 0.000 1.608 134 R CA 0.096 56.136 56.100 -0.099 0.000 1.426 134 R CB -0.235 30.051 30.300 -0.023 0.000 1.432 134 R HN 0.777 nan 8.270 nan 0.000 0.708 135 F N -4.979 114.998 119.950 0.045 0.000 2.769 135 F HA 0.214 4.741 4.527 -0.001 0.000 0.313 135 F C -0.957 174.904 175.800 0.101 0.000 1.146 135 F CA -1.565 56.466 58.000 0.052 0.000 0.934 135 F CB 0.618 39.613 39.000 -0.008 0.000 1.283 135 F HN -0.278 nan 8.300 nan 0.000 0.443 136 V N 3.667 123.800 119.914 0.365 0.000 2.479 136 V HA 0.344 4.463 4.120 -0.001 0.000 0.281 136 V C -1.848 174.467 176.094 0.368 0.000 1.031 136 V CA -1.681 60.758 62.300 0.232 0.000 1.038 136 V CB 1.073 32.831 31.823 -0.108 0.000 0.981 136 V HN 0.628 nan 8.190 nan 0.000 0.478 137 P HA 0.150 nan 4.420 nan 0.000 0.220 137 P C 0.200 177.758 177.300 0.430 0.000 1.806 137 P CA -0.200 63.180 63.100 0.466 0.000 0.976 137 P CB -0.729 31.199 31.700 0.380 0.000 1.952 138 T N -2.551 112.173 114.554 0.283 0.000 2.813 138 T HA 0.132 4.481 4.350 -0.001 0.000 0.297 138 T C 1.548 176.362 174.700 0.189 0.000 1.036 138 T CA -0.244 62.002 62.100 0.244 0.000 1.044 138 T CB 0.327 69.269 68.868 0.124 0.000 0.993 138 T HN -0.018 nan 8.240 nan 0.000 0.535 139 S N 1.148 116.990 115.700 0.237 0.000 2.365 139 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 139 S C 1.998 176.693 174.600 0.159 0.000 1.039 139 S CA 1.901 60.283 58.200 0.302 0.000 1.033 139 S CB -0.566 62.835 63.200 0.334 0.000 0.887 139 S HN 0.869 nan 8.310 nan 0.000 0.447 140 E N 1.205 121.463 120.200 0.097 0.000 2.110 140 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 140 E C 2.292 178.863 176.600 -0.048 0.000 0.988 140 E CA 1.230 57.651 56.400 0.035 0.000 0.804 140 E CB -0.274 29.441 29.700 0.025 0.000 0.745 140 E HN 0.312 nan 8.360 nan 0.000 0.458 141 S N 0.157 115.801 115.700 -0.095 0.000 2.387 141 S HA -0.018 4.451 4.470 -0.001 0.000 0.226 141 S C 1.973 176.284 174.600 -0.481 0.000 1.026 141 S CA 0.581 58.595 58.200 -0.311 0.000 0.972 141 S CB -0.146 62.888 63.200 -0.277 0.000 0.814 141 S HN 0.170 nan 8.310 nan 0.000 0.477 142 I N 1.902 122.305 120.570 -0.278 0.000 2.179 142 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 142 I C 2.739 178.788 176.117 -0.113 0.000 1.088 142 I CA 1.149 62.324 61.300 -0.207 0.000 1.357 142 I CB -0.533 37.138 38.000 -0.547 0.000 1.051 142 I HN 0.261 nan 8.210 nan 0.000 0.409 143 A N 0.381 123.143 122.820 -0.097 0.000 1.883 143 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 143 A C 2.489 180.073 177.584 -0.002 0.000 1.186 143 A CA 2.448 54.502 52.037 0.029 0.000 0.624 143 A CB -0.893 18.163 19.000 0.094 0.000 0.822 143 A HN 0.428 nan 8.150 nan 0.000 0.444 144 S N -1.675 114.002 115.700 -0.038 0.000 2.370 144 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 144 S C 1.539 176.148 174.600 0.015 0.000 1.033 144 S CA 1.441 59.623 58.200 -0.031 0.000 1.011 144 S CB -0.516 62.644 63.200 -0.066 0.000 0.852 144 S HN 0.827 nan 8.310 nan 0.000 0.457 145 W N 2.442 123.603 121.300 -0.230 0.000 2.381 145 W HA 0.028 4.687 4.660 -0.001 0.000 0.301 145 W C 1.630 178.146 176.519 -0.005 0.000 1.205 145 W CA 0.805 58.069 57.345 -0.134 0.000 1.285 145 W CB -0.664 28.666 29.460 -0.216 0.000 1.133 145 W HN 0.200 nan 8.180 nan 0.000 0.521 146 L N 0.119 121.254 121.223 -0.147 0.000 2.109 146 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 146 L C 2.466 179.237 176.870 -0.166 0.000 1.086 146 L CA 0.778 55.472 54.840 -0.243 0.000 0.760 146 L CB -1.257 40.792 42.059 -0.018 0.000 0.910 146 L HN 0.044 nan 8.230 nan 0.000 0.437 147 L N 0.299 121.468 121.223 -0.090 0.000 2.013 147 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 147 L C 2.477 179.304 176.870 -0.071 0.000 1.073 147 L CA 1.889 56.684 54.840 -0.076 0.000 0.753 147 L CB -0.537 41.500 42.059 -0.036 0.000 0.890 147 L HN 0.241 nan 8.230 nan 0.000 0.432 148 E N -0.787 119.381 120.200 -0.052 0.000 2.085 148 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 148 E C 2.144 178.706 176.600 -0.062 0.000 0.994 148 E CA 1.454 57.839 56.400 -0.025 0.000 0.801 148 E CB -0.432 29.293 29.700 0.042 0.000 0.743 148 E HN 0.440 nan 8.360 nan 0.000 0.453 149 L N 1.131 122.262 121.223 -0.152 0.000 2.012 149 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 149 L C 2.099 178.940 176.870 -0.048 0.000 1.073 149 L CA 1.587 56.328 54.840 -0.165 0.000 0.748 149 L CB -0.441 41.383 42.059 -0.392 0.000 0.891 149 L HN 0.080 nan 8.230 nan 0.000 0.431 150 L N -0.952 120.227 121.223 -0.072 0.000 2.056 150 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 150 L C 2.732 179.595 176.870 -0.011 0.000 1.078 150 L CA 1.220 56.047 54.840 -0.022 0.000 0.749 150 L CB -0.481 41.453 42.059 -0.209 0.000 0.901 150 L HN 0.176 nan 8.230 nan 0.000 0.433 151 R N -0.098 120.381 120.500 -0.036 0.000 2.105 151 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 151 R C 2.488 178.770 176.300 -0.030 0.000 1.135 151 R CA 1.716 57.801 56.100 -0.024 0.000 0.967 151 R CB -0.464 29.826 30.300 -0.017 0.000 0.861 151 R HN 0.483 nan 8.270 nan 0.000 0.442 152 S N -0.155 115.523 115.700 -0.037 0.000 2.489 152 S HA 0.054 4.523 4.470 -0.001 0.000 0.228 152 S C 1.691 176.237 174.600 -0.090 0.000 0.995 152 S CA 0.253 58.423 58.200 -0.051 0.000 0.934 152 S CB 0.225 63.401 63.200 -0.040 0.000 0.771 152 S HN 0.155 nan 8.310 nan 0.000 0.522 153 R N 0.802 121.233 120.500 -0.114 0.000 2.195 153 R HA 0.328 4.667 4.340 -0.001 0.000 0.197 153 R C 1.912 178.082 176.300 -0.216 0.000 0.990 153 R CA 0.807 56.760 56.100 -0.246 0.000 1.048 153 R CB -0.817 29.188 30.300 -0.492 0.000 0.997 153 R HN 0.663 nan 8.270 nan 0.000 0.502 154 I N -0.602 119.915 120.570 -0.089 0.000 3.428 154 I HA 0.070 4.240 4.170 -0.001 0.000 0.286 154 I C 2.126 178.208 176.117 -0.059 0.000 1.287 154 I CA 0.602 61.874 61.300 -0.046 0.000 1.396 154 I CB -0.500 37.525 38.000 0.041 0.000 1.062 154 I HN -0.076 nan 8.210 nan 0.000 0.471 155 Q N 1.792 121.551 119.800 -0.068 0.000 2.103 155 Q HA -0.208 4.132 4.340 -0.001 0.000 0.213 155 Q C -0.479 175.481 176.000 -0.068 0.000 1.008 155 Q CA 3.218 58.985 55.803 -0.059 0.000 0.879 155 Q CB -1.290 27.410 28.738 -0.062 0.000 0.946 155 Q HN 0.430 nan 8.270 nan 0.000 0.413 156 P HA -0.102 nan 4.420 nan 0.000 0.236 156 P C 0.229 177.472 177.300 -0.096 0.000 1.172 156 P CA 0.990 64.032 63.100 -0.096 0.000 0.759 156 P CB 0.016 31.641 31.700 -0.125 0.000 0.843 157 L N -2.598 118.575 121.223 -0.083 0.000 2.567 157 L HA 0.224 4.564 4.340 -0.001 0.000 0.225 157 L C 1.586 178.438 176.870 -0.030 0.000 1.119 157 L CA 0.650 55.449 54.840 -0.067 0.000 0.871 157 L CB -0.850 41.187 42.059 -0.037 0.000 1.036 157 L HN 0.105 nan 8.230 nan 0.000 0.459 158 G N 1.195 109.978 108.800 -0.028 0.000 2.153 158 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.252 158 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 158 G C 0.238 175.138 174.900 0.001 0.000 0.994 158 G CA 0.444 45.536 45.100 -0.014 0.000 0.698 158 G HN 0.315 nan 8.290 nan 0.000 0.521 159 V N -3.463 116.454 119.914 0.006 0.000 2.960 159 V HA 0.886 5.006 4.120 -0.001 0.000 0.315 159 V C 0.205 176.311 176.094 0.020 0.000 1.087 159 V CA -1.069 61.243 62.300 0.020 0.000 0.982 159 V CB 2.041 33.881 31.823 0.028 0.000 1.039 159 V HN 0.441 nan 8.190 nan 0.000 0.437 160 K N 1.700 122.118 120.400 0.029 0.000 2.118 160 K HA 0.642 4.962 4.320 -0.001 0.000 0.267 160 K C -1.052 175.569 176.600 0.035 0.000 0.991 160 K CA -0.634 55.670 56.287 0.028 0.000 0.916 160 K CB 1.882 34.403 32.500 0.034 0.000 1.041 160 K HN 0.699 nan 8.250 nan 0.000 0.455 161 V N 4.181 124.111 119.914 0.026 0.000 2.389 161 V HA -0.002 4.117 4.120 -0.001 0.000 0.264 161 V C 1.294 177.416 176.094 0.046 0.000 1.049 161 V CA -0.040 62.277 62.300 0.028 0.000 0.932 161 V CB 0.618 32.438 31.823 -0.006 0.000 1.011 161 V HN 0.990 nan 8.190 nan 0.000 0.475 162 S N 3.142 118.888 115.700 0.077 0.000 2.421 162 S HA 0.108 4.577 4.470 -0.001 0.000 0.224 162 S C 0.776 175.426 174.600 0.083 0.000 1.035 162 S CA 0.427 58.683 58.200 0.094 0.000 0.953 162 S CB 0.136 63.403 63.200 0.111 0.000 0.810 162 S HN 1.027 nan 8.310 nan 0.000 0.497 163 S N -0.948 114.773 115.700 0.036 0.000 2.636 163 S HA 0.686 5.156 4.470 -0.001 0.000 0.268 163 S C -1.533 173.076 174.600 0.015 0.000 1.159 163 S CA -0.816 57.330 58.200 -0.091 0.000 0.815 163 S CB 1.458 64.369 63.200 -0.481 0.000 1.130 163 S HN 0.317 nan 8.310 nan 0.000 0.471 164 V N 1.159 121.054 119.914 -0.033 0.000 2.709 164 V HA 0.563 4.683 4.120 -0.001 0.000 0.308 164 V C -0.721 175.408 176.094 0.059 0.000 1.062 164 V CA -0.558 61.779 62.300 0.061 0.000 0.901 164 V CB 1.703 33.544 31.823 0.029 0.000 1.003 164 V HN 0.949 nan 8.190 nan 0.000 0.425 165 E N 3.204 123.492 120.200 0.148 0.000 2.191 165 E HA 0.546 4.895 4.350 -0.001 0.000 0.274 165 E C -1.584 175.160 176.600 0.238 0.000 0.948 165 E CA -0.567 55.915 56.400 0.136 0.000 0.802 165 E CB 2.665 32.444 29.700 0.132 0.000 1.137 165 E HN 0.503 nan 8.360 nan 0.000 0.397 166 F N 3.038 123.021 119.950 0.054 0.000 2.553 166 F HA 0.314 4.841 4.527 -0.000 0.000 0.335 166 F C -1.701 174.118 175.800 0.032 0.000 1.148 166 F CA -1.014 57.027 58.000 0.069 0.000 0.963 166 F CB 0.653 39.704 39.000 0.084 0.000 1.217 166 F HN 0.253 nan 8.300 nan 0.000 0.441 167 L N 6.067 126.934 121.223 -0.594 0.000 2.260 167 L HA 0.293 4.633 4.340 -0.001 0.000 0.289 167 L C 1.311 177.741 176.870 -0.733 0.000 1.057 167 L CA 0.354 54.914 54.840 -0.468 0.000 0.811 167 L CB 1.090 42.979 42.059 -0.283 0.000 1.184 167 L HN 0.745 nan 8.230 nan 0.000 0.429 168 E N 1.474 121.414 120.200 -0.433 0.000 2.122 168 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 168 E C 0.238 176.627 176.600 -0.351 0.000 0.977 168 E CA 0.957 57.115 56.400 -0.403 0.000 0.820 168 E CB 0.545 30.098 29.700 -0.245 0.000 0.770 168 E HN 0.741 nan 8.360 nan 0.000 0.462 169 T N -3.306 111.122 114.554 -0.210 0.000 2.841 169 T HA 0.316 4.665 4.350 -0.001 0.000 0.296 169 T C -2.288 172.352 174.700 -0.100 0.000 1.166 169 T CA -1.427 60.607 62.100 -0.110 0.000 1.007 169 T CB 1.661 70.505 68.868 -0.039 0.000 1.253 169 T HN -0.245 nan 8.240 nan 0.000 0.511 170 P HA 0.060 nan 4.420 nan 0.000 0.225 170 P C 0.797 178.070 177.300 -0.045 0.000 1.148 170 P CA 0.781 63.845 63.100 -0.059 0.000 0.779 170 P CB 0.216 31.891 31.700 -0.042 0.000 0.780 171 K N 0.150 120.529 120.400 -0.036 0.000 2.361 171 K HA 0.097 4.416 4.320 -0.001 0.000 0.194 171 K C 0.343 176.930 176.600 -0.021 0.000 1.032 171 K CA 0.148 56.422 56.287 -0.022 0.000 1.048 171 K CB 0.375 32.868 32.500 -0.011 0.000 0.842 171 K HN 0.165 nan 8.250 nan 0.000 0.526 172 S N 0.035 115.713 115.700 -0.037 0.000 2.546 172 S HA 0.663 5.132 4.470 -0.001 0.000 0.272 172 S C -1.099 173.473 174.600 -0.046 0.000 1.140 172 S CA -1.141 57.043 58.200 -0.027 0.000 0.920 172 S CB 1.927 65.118 63.200 -0.015 0.000 1.083 172 S HN 0.246 nan 8.310 nan 0.000 0.476 173 R N 0.693 121.182 120.500 -0.017 0.000 2.692 173 R HA 0.863 5.202 4.340 -0.001 0.000 0.269 173 R C -1.374 174.946 176.300 0.033 0.000 1.030 173 R CA -1.219 54.874 56.100 -0.012 0.000 0.882 173 R CB 1.166 31.448 30.300 -0.030 0.000 1.250 173 R HN 0.915 nan 8.270 nan 0.000 0.465 174 A N 1.392 124.254 122.820 0.070 0.000 2.354 174 A HA 0.841 5.160 4.320 -0.001 0.000 0.321 174 A C -0.919 176.700 177.584 0.059 0.000 1.125 174 A CA -0.941 51.144 52.037 0.080 0.000 0.799 174 A CB 1.826 20.900 19.000 0.123 0.000 1.293 174 A HN 0.770 nan 8.150 nan 0.000 0.452 175 R N 0.435 120.943 120.500 0.012 0.000 2.584 175 R HA 0.611 4.951 4.340 -0.001 0.000 0.276 175 R C -2.253 173.982 176.300 -0.109 0.000 1.046 175 R CA -0.350 55.695 56.100 -0.093 0.000 0.906 175 R CB 2.187 32.378 30.300 -0.181 0.000 1.215 175 R HN 0.543 nan 8.270 nan 0.000 0.449 176 V N 4.458 124.275 119.914 -0.163 0.000 2.487 176 V HA 0.429 4.549 4.120 -0.001 0.000 0.298 176 V C -1.198 174.782 176.094 -0.190 0.000 1.028 176 V CA -0.743 61.499 62.300 -0.097 0.000 0.860 176 V CB 1.565 33.372 31.823 -0.027 0.000 0.991 176 V HN 0.642 nan 8.190 nan 0.000 0.427 177 Y N 2.679 122.981 120.300 0.003 0.000 2.328 177 Y HA 0.373 4.922 4.550 -0.001 0.000 0.337 177 Y C 0.774 176.673 175.900 -0.003 0.000 1.008 177 Y CA -0.573 57.523 58.100 -0.007 0.000 1.129 177 Y CB 1.207 39.656 38.460 -0.018 0.000 1.185 177 Y HN 0.641 nan 8.280 nan 0.000 0.476 178 N N 4.701 123.488 118.700 0.147 0.000 2.807 178 N HA 0.173 4.913 4.740 -0.001 0.000 0.259 178 N C -0.893 174.673 175.510 0.094 0.000 1.149 178 N CA 0.522 53.626 53.050 0.090 0.000 1.042 178 N CB -0.424 38.096 38.487 0.055 0.000 1.367 178 N HN 0.855 nan 8.380 nan 0.000 0.516 179 E N 0.000 120.251 120.200 0.084 0.000 2.725 179 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 179 E CA 0.000 56.426 56.400 0.044 0.000 0.976 179 E CB 0.000 29.717 29.700 0.029 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440