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 3k2c_1_B DATA FIRST_RESID -5 DATA SEQUENCE TQGPGSMAXX ASGNVYFDVY ANEESLGRIV MKLEDDIVPK TAKNFRTLCE DATA SEQUENCE RPKGEGYKGS TFHRIIPGFM VQGGDYTAHN GTGGRSIYGE KFPDENFELK DATA SEQUENCE HTKEGILSMA NCGAHTNGSQ FFITLGKTQW LDEKHVVFGE VVEGMDVVHK DATA SEQUENCE IAKYGSESGQ VKKGYRIEIR DCGVL 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.699 174.700 -0.002 0.000 1.109 -5 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 -5 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 -4 Q N 0.828 120.627 119.800 -0.002 0.000 2.205 -4 Q HA 0.803 5.132 4.340 -0.018 0.000 0.249 -4 Q C 0.308 176.306 176.000 -0.002 0.000 0.948 -4 Q CA -0.921 54.881 55.803 -0.002 0.000 0.895 -4 Q CB 2.063 30.800 28.738 -0.002 0.000 1.249 -4 Q HN 1.097 nan 8.270 nan 0.000 0.458 -3 G N 1.503 110.301 108.800 -0.003 0.000 2.321 -3 G HA2 0.091 4.040 3.960 -0.018 0.000 0.339 -3 G HA3 0.091 4.040 3.960 -0.018 0.000 0.339 -3 G C -2.822 172.075 174.900 -0.004 0.000 1.518 -3 G CA -1.073 44.026 45.100 -0.003 0.000 0.994 -3 G HN 0.533 nan 8.290 nan 0.000 0.668 -2 P HA 0.556 nan 4.420 nan 0.000 0.275 -2 P C 0.523 177.819 177.300 -0.006 0.000 1.228 -2 P CA 0.177 63.273 63.100 -0.007 0.000 0.786 -2 P CB 1.296 32.992 31.700 -0.008 0.000 0.927 -1 G N 0.978 109.773 108.800 -0.007 0.000 2.425 -1 G HA2 0.443 4.392 3.960 -0.018 0.000 0.302 -1 G HA3 0.443 4.392 3.960 -0.018 0.000 0.302 -1 G C 0.189 175.085 174.900 -0.007 0.000 1.159 -1 G CA -0.430 44.666 45.100 -0.006 0.000 0.865 -1 G HN 0.700 nan 8.290 nan 0.000 0.515 0 S N -0.984 114.713 115.700 -0.005 0.000 2.626 0 S HA 0.541 5.000 4.470 -0.018 0.000 0.257 0 S C 0.937 175.534 174.600 -0.005 0.000 1.288 0 S CA 0.198 58.395 58.200 -0.004 0.000 0.980 0 S CB 0.444 63.642 63.200 -0.002 0.000 0.975 0 S HN 1.476 nan 8.310 nan 0.000 0.577 1 M N 0.780 120.378 119.600 -0.003 0.000 2.217 1 M HA 0.696 5.165 4.480 -0.018 0.000 0.354 1 M C 0.708 177.008 176.300 -0.000 0.000 1.225 1 M CA -0.448 54.851 55.300 -0.002 0.000 1.137 1 M CB -1.392 31.209 32.600 0.002 0.000 1.576 1 M HN 1.392 nan 8.290 nan 0.000 0.461 6 S N -0.190 115.520 115.700 0.017 0.000 2.568 6 S HA 0.458 4.917 4.470 -0.018 0.000 0.282 6 S C 1.455 176.070 174.600 0.025 0.000 1.338 6 S CA 1.212 59.426 58.200 0.022 0.000 1.045 6 S CB 1.090 64.300 63.200 0.016 0.000 0.873 6 S HN 2.317 nan 8.310 nan 0.000 0.516 7 G N 2.456 111.274 108.800 0.031 0.000 2.299 7 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.237 7 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.237 7 G C 0.073 174.999 174.900 0.043 0.000 1.027 7 G CA 0.082 45.203 45.100 0.033 0.000 0.619 7 G HN 0.844 nan 8.290 nan 0.000 0.513 8 N N 0.693 119.419 118.700 0.044 0.000 2.441 8 N HA 0.439 5.168 4.740 -0.018 0.000 0.251 8 N C 0.574 176.126 175.510 0.071 0.000 1.242 8 N CA 0.732 53.810 53.050 0.046 0.000 0.898 8 N CB 1.486 39.996 38.487 0.038 0.000 1.100 8 N HN 1.166 nan 8.380 nan 0.000 0.443 9 V N -0.481 119.462 119.914 0.048 0.000 2.919 9 V HA 0.846 4.955 4.120 -0.018 0.000 0.316 9 V C -0.929 175.168 176.094 0.004 0.000 1.077 9 V CA -0.892 61.410 62.300 0.005 0.000 0.977 9 V CB 1.410 33.199 31.823 -0.057 0.000 1.039 9 V HN 0.673 nan 8.190 nan 0.000 0.441 10 Y N 0.274 120.533 120.300 -0.070 0.000 2.553 10 Y HA 0.899 5.438 4.550 -0.019 0.000 0.347 10 Y C -1.857 174.103 175.900 0.100 0.000 1.019 10 Y CA -1.849 56.224 58.100 -0.043 0.000 1.032 10 Y CB 1.894 40.375 38.460 0.035 0.000 1.284 10 Y HN 0.526 nan 8.280 nan 0.000 0.466 11 F N 1.761 121.833 119.950 0.205 0.000 2.518 11 F HA 0.382 4.897 4.527 -0.020 0.000 0.323 11 F C -0.831 175.149 175.800 0.301 0.000 1.129 11 F CA -1.727 56.381 58.000 0.181 0.000 0.920 11 F CB 1.836 40.960 39.000 0.207 0.000 1.160 11 F HN 0.529 nan 8.300 nan 0.000 0.440 12 D N 3.286 123.990 120.400 0.506 0.000 2.359 12 D HA 0.364 4.993 4.640 -0.018 0.000 0.230 12 D C -0.413 176.135 176.300 0.413 0.000 1.118 12 D CA 0.034 54.281 54.000 0.412 0.000 0.844 12 D CB 2.072 43.129 40.800 0.428 0.000 1.059 12 D HN 0.076 nan 8.370 nan 0.000 0.493 13 V N 3.411 123.506 119.914 0.303 0.000 2.427 13 V HA 0.349 4.458 4.120 -0.018 0.000 0.286 13 V C -0.494 175.694 176.094 0.156 0.000 1.034 13 V CA -0.627 61.834 62.300 0.269 0.000 0.893 13 V CB 0.792 32.715 31.823 0.166 0.000 0.982 13 V HN 0.394 nan 8.190 nan 0.000 0.452 14 Y N 1.681 122.012 120.300 0.052 0.000 2.485 14 Y HA 0.705 5.245 4.550 -0.016 0.000 0.345 14 Y C 0.291 176.171 175.900 -0.033 0.000 0.998 14 Y CA -0.907 57.205 58.100 0.021 0.000 1.059 14 Y CB 2.175 40.654 38.460 0.032 0.000 1.234 14 Y HN 0.653 nan 8.280 nan 0.000 0.461 15 A N 3.752 126.591 122.820 0.031 0.000 2.273 15 A HA 0.520 4.829 4.320 -0.018 0.000 0.320 15 A C 0.100 177.766 177.584 0.136 0.000 1.358 15 A CA -0.496 51.511 52.037 -0.049 0.000 0.910 15 A CB -0.238 18.544 19.000 -0.363 0.000 1.159 15 A HN 0.999 nan 8.150 nan 0.000 0.526 16 N N 1.195 119.971 118.700 0.126 0.000 1.347 16 N HA -0.206 4.523 4.740 -0.018 0.000 0.141 16 N C 0.461 176.059 175.510 0.147 0.000 0.677 16 N CA 1.920 55.018 53.050 0.080 0.000 1.016 16 N CB -0.508 37.977 38.487 -0.004 0.000 1.268 16 N HN 0.733 nan 8.380 nan 0.000 0.487 17 E N 1.484 121.770 120.200 0.143 0.000 2.463 17 E HA 0.096 4.435 4.350 -0.018 0.000 0.193 17 E C -0.171 176.618 176.600 0.314 0.000 1.041 17 E CA 0.111 56.642 56.400 0.219 0.000 0.879 17 E CB -0.017 29.751 29.700 0.114 0.000 0.997 17 E HN 0.396 nan 8.360 nan 0.000 0.478 18 E N 0.899 121.226 120.200 0.212 0.000 2.174 18 E HA 0.113 4.452 4.350 -0.018 0.000 0.282 18 E C -0.664 175.844 176.600 -0.154 0.000 0.992 18 E CA -0.337 56.109 56.400 0.078 0.000 0.803 18 E CB 1.030 30.784 29.700 0.089 0.000 1.090 18 E HN -0.196 nan 8.360 nan 0.000 0.396 19 S N 4.695 120.148 115.700 -0.412 0.000 2.498 19 S HA 0.095 4.554 4.470 -0.018 0.000 0.281 19 S C 0.991 175.378 174.600 -0.355 0.000 1.265 19 S CA -0.290 57.425 58.200 -0.808 0.000 1.071 19 S CB 0.092 62.939 63.200 -0.588 0.000 0.894 19 S HN 0.672 nan 8.310 nan 0.000 0.491 20 L N 4.917 125.960 121.223 -0.301 0.000 2.307 20 L HA 0.352 4.681 4.340 -0.018 0.000 0.211 20 L C 1.443 178.266 176.870 -0.078 0.000 1.099 20 L CA 0.446 55.218 54.840 -0.114 0.000 0.816 20 L CB -0.821 41.202 42.059 -0.060 0.000 0.952 20 L HN 0.931 nan 8.230 nan 0.000 0.455 21 G N 0.321 109.063 108.800 -0.098 0.000 2.331 21 G HA2 -0.065 3.884 3.960 -0.018 0.000 0.402 21 G HA3 -0.065 3.884 3.960 -0.018 0.000 0.402 21 G C -1.321 173.606 174.900 0.044 0.000 1.275 21 G CA -0.809 44.275 45.100 -0.027 0.000 1.003 21 G HN 0.084 nan 8.290 nan 0.000 0.500 22 R N -0.381 120.159 120.500 0.067 0.000 2.393 22 R HA 0.728 5.057 4.340 -0.018 0.000 0.310 22 R C -0.391 175.982 176.300 0.121 0.000 0.968 22 R CA -0.845 55.334 56.100 0.131 0.000 0.867 22 R CB 0.764 31.121 30.300 0.095 0.000 1.124 22 R HN 0.487 nan 8.270 nan 0.000 0.450 23 I N 4.609 125.286 120.570 0.178 0.000 2.359 23 I HA 0.297 4.456 4.170 -0.018 0.000 0.294 23 I C -0.547 175.615 176.117 0.076 0.000 0.987 23 I CA -1.017 60.350 61.300 0.111 0.000 1.225 23 I CB 1.946 40.031 38.000 0.141 0.000 1.366 23 I HN 0.294 nan 8.210 nan 0.000 0.466 24 V N 7.171 127.101 119.914 0.028 0.000 2.495 24 V HA 0.505 4.614 4.120 -0.018 0.000 0.298 24 V C -0.127 175.936 176.094 -0.051 0.000 1.031 24 V CA -0.504 61.805 62.300 0.016 0.000 0.871 24 V CB 1.840 33.682 31.823 0.032 0.000 0.988 24 V HN 0.660 nan 8.190 nan 0.000 0.432 25 M N 4.383 123.933 119.600 -0.082 0.000 2.326 25 M HA 0.477 4.946 4.480 -0.018 0.000 0.306 25 M C -0.538 175.717 176.300 -0.076 0.000 1.054 25 M CA -0.342 54.883 55.300 -0.125 0.000 0.922 25 M CB 2.207 34.678 32.600 -0.214 0.000 1.632 25 M HN 0.455 nan 8.290 nan 0.000 0.436 26 K N 4.078 124.425 120.400 -0.087 0.000 2.201 26 K HA 0.588 4.897 4.320 -0.018 0.000 0.278 26 K C -1.533 175.020 176.600 -0.078 0.000 1.027 26 K CA -0.332 55.920 56.287 -0.058 0.000 0.909 26 K CB 0.742 33.210 32.500 -0.054 0.000 1.062 26 K HN 0.722 nan 8.250 nan 0.000 0.465 27 L N 3.495 124.708 121.223 -0.017 0.000 2.322 27 L HA 0.303 4.632 4.340 -0.018 0.000 0.279 27 L C 0.433 177.321 176.870 0.030 0.000 1.036 27 L CA -0.770 54.085 54.840 0.024 0.000 0.807 27 L CB 1.503 43.639 42.059 0.128 0.000 1.226 27 L HN 0.489 nan 8.230 nan 0.000 0.433 28 E N 2.020 122.244 120.200 0.040 0.000 2.122 28 E HA 0.049 4.388 4.350 -0.018 0.000 0.288 28 E C -0.055 176.573 176.600 0.047 0.000 1.260 28 E CA 0.040 56.457 56.400 0.028 0.000 1.344 28 E CB 0.311 30.017 29.700 0.010 0.000 1.337 28 E HN 0.580 nan 8.360 nan 0.000 0.484 29 D N 0.735 121.161 120.400 0.044 0.000 2.182 29 D HA -0.167 4.462 4.640 -0.018 0.000 0.201 29 D C 0.987 177.302 176.300 0.026 0.000 0.986 29 D CA 1.021 55.045 54.000 0.040 0.000 0.847 29 D CB 0.301 41.121 40.800 0.034 0.000 0.942 29 D HN 0.213 nan 8.370 nan 0.000 0.467 30 D N -0.357 120.055 120.400 0.019 0.000 2.269 30 D HA -0.027 4.602 4.640 -0.018 0.000 0.208 30 D C 1.925 178.233 176.300 0.013 0.000 0.963 30 D CA 0.610 54.617 54.000 0.013 0.000 0.864 30 D CB 0.171 40.976 40.800 0.008 0.000 0.936 30 D HN 0.348 nan 8.370 nan 0.000 0.505 31 I N -0.159 120.423 120.570 0.019 0.000 2.810 31 I HA -0.055 4.104 4.170 -0.018 0.000 0.262 31 I C 0.682 176.812 176.117 0.022 0.000 1.131 31 I CA 0.349 61.660 61.300 0.018 0.000 1.453 31 I CB 0.704 38.715 38.000 0.018 0.000 1.161 31 I HN -0.200 nan 8.210 nan 0.000 0.444 32 V N -1.724 118.212 119.914 0.038 0.000 2.384 32 V HA 0.356 4.465 4.120 -0.018 0.000 0.257 32 V C -2.109 174.013 176.094 0.046 0.000 0.969 32 V CA -1.312 61.015 62.300 0.045 0.000 0.910 32 V CB 0.194 32.063 31.823 0.076 0.000 1.150 32 V HN -0.066 nan 8.190 nan 0.000 0.481 33 P HA -0.081 nan 4.420 nan 0.000 0.216 33 P C 1.326 178.638 177.300 0.020 0.000 1.153 33 P CA 1.377 64.490 63.100 0.021 0.000 0.848 33 P CB 0.411 32.114 31.700 0.005 0.000 0.787 34 K N -0.573 119.830 120.400 0.006 0.000 2.155 34 K HA 0.019 4.328 4.320 -0.018 0.000 0.203 34 K C 2.143 178.758 176.600 0.025 0.000 1.052 34 K CA 1.218 57.502 56.287 -0.005 0.000 0.948 34 K CB -1.423 30.992 32.500 -0.142 0.000 0.728 34 K HN 0.167 nan 8.250 nan 0.000 0.448 35 T N 1.376 115.968 114.554 0.063 0.000 2.812 35 T HA -0.050 4.289 4.350 -0.018 0.000 0.264 35 T C 1.995 176.608 174.700 -0.144 0.000 1.042 35 T CA 1.318 63.441 62.100 0.038 0.000 1.140 35 T CB -0.169 68.718 68.868 0.031 0.000 0.870 35 T HN 0.272 nan 8.240 nan 0.000 0.445 36 A N 1.932 124.736 122.820 -0.026 0.000 1.877 36 A HA -0.136 4.173 4.320 -0.018 0.000 0.216 36 A C 2.227 179.859 177.584 0.080 0.000 1.186 36 A CA 2.024 54.108 52.037 0.078 0.000 0.620 36 A CB -0.587 18.483 19.000 0.116 0.000 0.822 36 A HN 0.494 nan 8.150 nan 0.000 0.443 37 K N -0.280 120.141 120.400 0.034 0.000 2.063 37 K HA -0.258 4.051 4.320 -0.018 0.000 0.208 37 K C 1.980 178.537 176.600 -0.071 0.000 1.048 37 K CA 1.851 58.139 56.287 0.002 0.000 0.928 37 K CB -0.297 32.215 32.500 0.020 0.000 0.713 37 K HN 0.466 nan 8.250 nan 0.000 0.442 38 N N 0.111 118.738 118.700 -0.122 0.000 2.043 38 N HA -0.223 4.506 4.740 -0.018 0.000 0.193 38 N C 1.637 177.094 175.510 -0.089 0.000 1.037 38 N CA 1.740 54.644 53.050 -0.242 0.000 0.851 38 N CB -0.396 37.937 38.487 -0.256 0.000 1.027 38 N HN 0.254 nan 8.380 nan 0.000 0.422 39 F N 1.267 121.152 119.950 -0.109 0.000 2.102 39 F HA -0.025 4.490 4.527 -0.019 0.000 0.298 39 F C 2.615 178.433 175.800 0.030 0.000 1.105 39 F CA 1.474 59.500 58.000 0.044 0.000 1.239 39 F CB -0.405 38.654 39.000 0.099 0.000 0.991 39 F HN 0.016 nan 8.300 nan 0.000 0.474 40 R N -0.440 120.120 120.500 0.100 0.000 2.083 40 R HA -0.158 4.170 4.340 -0.018 0.000 0.237 40 R C 2.047 178.257 176.300 -0.150 0.000 1.137 40 R CA 2.205 58.294 56.100 -0.019 0.000 0.951 40 R CB -0.703 29.622 30.300 0.042 0.000 0.851 40 R HN 0.267 nan 8.270 nan 0.000 0.434 41 T N 1.369 115.822 114.554 -0.168 0.000 2.788 41 T HA -0.087 4.252 4.350 -0.018 0.000 0.268 41 T C 1.738 176.247 174.700 -0.320 0.000 1.044 41 T CA 1.200 63.172 62.100 -0.214 0.000 1.139 41 T CB -0.085 68.650 68.868 -0.221 0.000 0.867 41 T HN 0.193 nan 8.240 nan 0.000 0.454 42 L N 0.425 121.377 121.223 -0.451 0.000 2.201 42 L HA -0.070 4.259 4.340 -0.018 0.000 0.212 42 L C 2.608 179.055 176.870 -0.704 0.000 1.105 42 L CA 0.607 54.995 54.840 -0.753 0.000 0.775 42 L CB -0.577 40.768 42.059 -1.190 0.000 0.913 42 L HN 0.393 nan 8.230 nan 0.000 0.440 43 C N -0.242 118.790 119.300 -0.447 0.000 2.446 43 C HA -0.087 4.362 4.460 -0.018 0.000 0.279 43 C C 2.461 177.325 174.990 -0.210 0.000 1.366 43 C CA 0.481 59.364 59.018 -0.224 0.000 1.763 43 C CB -0.650 26.967 27.740 -0.204 0.000 1.929 43 C HN 0.515 nan 8.230 nan 0.000 0.509 44 E N -0.065 120.008 120.200 -0.211 0.000 2.340 44 E HA 0.038 4.377 4.350 -0.018 0.000 0.194 44 E C 0.923 177.430 176.600 -0.156 0.000 0.996 44 E CA 0.026 56.334 56.400 -0.153 0.000 0.869 44 E CB 0.171 29.799 29.700 -0.121 0.000 0.835 44 E HN 0.589 nan 8.360 nan 0.000 0.493 45 R N 2.072 122.444 120.500 -0.214 0.000 2.679 45 R HA 0.119 4.448 4.340 -0.018 0.000 0.269 45 R C -2.136 174.056 176.300 -0.179 0.000 1.076 45 R CA -1.416 54.561 56.100 -0.204 0.000 1.160 45 R CB -0.053 30.087 30.300 -0.266 0.000 1.054 45 R HN -0.000 nan 8.270 nan 0.000 0.507 46 P HA 0.061 nan 4.420 nan 0.000 0.272 46 P C -0.784 176.443 177.300 -0.121 0.000 1.240 46 P CA -0.232 62.804 63.100 -0.106 0.000 0.791 46 P CB 0.278 31.932 31.700 -0.076 0.000 0.978 47 K N 0.242 120.593 120.400 -0.082 0.000 2.550 47 K HA 0.290 4.599 4.320 -0.018 0.000 0.280 47 K C 1.399 177.971 176.600 -0.046 0.000 0.987 47 K CA 0.484 56.735 56.287 -0.061 0.000 1.048 47 K CB -1.656 30.825 32.500 -0.032 0.000 0.879 47 K HN 0.949 nan 8.250 nan 0.000 0.491 48 G N 0.613 109.402 108.800 -0.018 0.000 2.225 48 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.254 48 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.254 48 G C 0.632 175.547 174.900 0.024 0.000 0.988 48 G CA 0.659 45.787 45.100 0.047 0.000 0.625 48 G HN 0.789 nan 8.290 nan 0.000 0.527 49 E N -0.018 120.087 120.200 -0.158 0.000 2.630 49 E HA 0.464 4.803 4.350 -0.018 0.000 0.218 49 E C 0.974 177.178 176.600 -0.660 0.000 0.977 49 E CA 0.333 56.584 56.400 -0.250 0.000 1.038 49 E CB 1.368 30.973 29.700 -0.159 0.000 1.051 49 E HN 0.791 nan 8.360 nan 0.000 0.487 50 G N -0.211 108.032 108.800 -0.927 0.000 2.494 50 G HA2 0.088 4.037 3.960 -0.018 0.000 0.308 50 G HA3 0.088 4.037 3.960 -0.018 0.000 0.308 50 G C -0.748 173.707 174.900 -0.742 0.000 1.263 50 G CA -0.647 43.821 45.100 -1.054 0.000 0.840 50 G HN -0.039 nan 8.290 nan 0.000 0.479 51 Y N 0.431 120.501 120.300 -0.383 0.000 2.457 51 Y HA 0.240 4.780 4.550 -0.017 0.000 0.292 51 Y C 1.832 177.620 175.900 -0.187 0.000 1.125 51 Y CA 0.204 58.167 58.100 -0.227 0.000 1.254 51 Y CB -0.032 38.293 38.460 -0.225 0.000 1.012 51 Y HN 0.251 nan 8.280 nan 0.000 0.555 52 K N 0.479 120.851 120.400 -0.047 0.000 2.436 52 K HA 0.222 4.531 4.320 -0.018 0.000 0.282 52 K C 1.116 177.703 176.600 -0.021 0.000 1.044 52 K CA 0.973 57.235 56.287 -0.043 0.000 1.028 52 K CB -0.217 32.245 32.500 -0.063 0.000 0.919 52 K HN 0.501 nan 8.250 nan 0.000 0.474 53 G N 2.451 111.241 108.800 -0.017 0.000 2.159 53 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.256 53 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.256 53 G C 0.039 174.958 174.900 0.031 0.000 0.977 53 G CA 0.523 45.618 45.100 -0.008 0.000 0.652 53 G HN 0.808 nan 8.290 nan 0.000 0.531 54 S N -0.600 115.135 115.700 0.058 0.000 2.713 54 S HA 0.858 5.317 4.470 -0.018 0.000 0.277 54 S C 0.265 174.882 174.600 0.028 0.000 1.168 54 S CA 0.624 58.904 58.200 0.133 0.000 0.994 54 S CB 2.040 65.373 63.200 0.222 0.000 1.054 54 S HN 1.623 nan 8.310 nan 0.000 0.555 55 T N -2.029 112.560 114.554 0.057 0.000 2.930 55 T HA 0.656 4.995 4.350 -0.018 0.000 0.290 55 T C -0.942 173.686 174.700 -0.121 0.000 1.052 55 T CA -0.824 61.293 62.100 0.027 0.000 1.017 55 T CB 0.524 69.457 68.868 0.109 0.000 1.137 55 T HN 0.429 nan 8.240 nan 0.000 0.511 56 F N 3.112 123.071 119.950 0.015 0.000 2.405 56 F HA 0.256 4.774 4.527 -0.014 0.000 0.358 56 F C 1.971 177.752 175.800 -0.032 0.000 1.151 56 F CA -0.525 57.442 58.000 -0.055 0.000 1.161 56 F CB 0.413 39.381 39.000 -0.053 0.000 1.245 56 F HN 0.791 nan 8.300 nan 0.000 0.545 57 H N 2.254 121.366 119.070 0.069 0.000 2.563 57 H HA 0.220 4.765 4.556 -0.017 0.000 0.264 57 H C 0.285 175.654 175.328 0.068 0.000 0.957 57 H CA -0.069 56.020 56.048 0.068 0.000 1.173 57 H CB 0.449 30.235 29.762 0.040 0.000 1.420 57 H HN 0.510 nan 8.280 nan 0.000 0.551 58 R N 1.171 121.429 120.500 -0.403 0.000 2.500 58 R HA 0.455 4.784 4.340 -0.018 0.000 0.299 58 R C -1.821 174.415 176.300 -0.106 0.000 1.038 58 R CA -0.432 55.551 56.100 -0.195 0.000 0.903 58 R CB 1.007 31.163 30.300 -0.240 0.000 1.177 58 R HN 0.128 nan 8.270 nan 0.000 0.455 59 I N 6.741 127.303 120.570 -0.013 0.000 2.439 59 I HA 0.366 4.525 4.170 -0.018 0.000 0.283 59 I C -0.516 175.620 176.117 0.031 0.000 1.023 59 I CA -0.718 60.586 61.300 0.007 0.000 1.100 59 I CB 1.971 39.994 38.000 0.039 0.000 1.238 59 I HN 0.524 nan 8.210 nan 0.000 0.445 60 I N 8.047 128.637 120.570 0.034 0.000 2.437 60 I HA 0.333 4.492 4.170 -0.018 0.000 0.279 60 I C -2.402 173.785 176.117 0.117 0.000 1.028 60 I CA -1.942 59.421 61.300 0.105 0.000 1.142 60 I CB 1.534 39.676 38.000 0.236 0.000 1.266 60 I HN 0.183 nan 8.210 nan 0.000 0.461 61 P HA 0.091 nan 4.420 nan 0.000 0.266 61 P C 0.969 178.348 177.300 0.132 0.000 1.195 61 P CA 0.676 63.830 63.100 0.090 0.000 0.768 61 P CB 0.741 32.475 31.700 0.057 0.000 0.838 62 G N 1.019 109.905 108.800 0.145 0.000 2.199 62 G HA2 -0.337 3.612 3.960 -0.018 0.000 0.254 62 G HA3 -0.337 3.612 3.960 -0.018 0.000 0.254 62 G C 0.314 175.385 174.900 0.285 0.000 0.982 62 G CA 0.372 45.578 45.100 0.175 0.000 0.632 62 G HN 0.530 nan 8.290 nan 0.000 0.529 63 F N 0.474 120.469 119.950 0.074 0.000 2.102 63 F HA 0.721 5.236 4.527 -0.021 0.000 0.245 63 F C 0.318 176.148 175.800 0.050 0.000 1.049 63 F CA 1.568 59.621 58.000 0.088 0.000 1.227 63 F CB 0.258 39.310 39.000 0.087 0.000 1.527 63 F HN 0.587 nan 8.300 nan 0.000 0.624 64 M N 0.921 120.308 119.600 -0.354 0.000 2.790 64 M HA 0.545 5.014 4.480 -0.018 0.000 0.272 64 M C -1.902 174.263 176.300 -0.225 0.000 1.168 64 M CA -1.098 53.969 55.300 -0.388 0.000 0.829 64 M CB 1.570 33.747 32.600 -0.705 0.000 1.675 64 M HN 0.232 nan 8.290 nan 0.000 0.505 65 V N -0.696 119.166 119.914 -0.086 0.000 2.628 65 V HA 0.917 5.026 4.120 -0.018 0.000 0.306 65 V C -1.034 175.128 176.094 0.114 0.000 1.045 65 V CA -0.237 62.061 62.300 -0.004 0.000 0.905 65 V CB 1.696 33.494 31.823 -0.043 0.000 0.997 65 V HN 1.197 nan 8.190 nan 0.000 0.436 66 Q N 2.093 121.920 119.800 0.046 0.000 2.372 66 Q HA 0.793 5.121 4.340 -0.018 0.000 0.273 66 Q C -0.462 175.286 176.000 -0.419 0.000 1.078 66 Q CA -0.049 55.651 55.803 -0.172 0.000 0.806 66 Q CB 2.337 30.919 28.738 -0.260 0.000 1.332 66 Q HN 1.299 nan 8.270 nan 0.000 0.435 67 G N -0.284 108.019 108.800 -0.827 0.000 2.815 67 G HA2 0.595 4.543 3.960 -0.018 0.000 0.305 67 G HA3 0.595 4.543 3.960 -0.018 0.000 0.305 67 G C 0.148 174.567 174.900 -0.801 0.000 1.277 67 G CA -0.119 44.442 45.100 -0.898 0.000 0.795 67 G HN 1.241 nan 8.290 nan 0.000 0.528 68 G N -0.710 107.871 108.800 -0.367 0.000 2.176 68 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.232 68 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.232 68 G C 0.219 175.300 174.900 0.303 0.000 0.986 68 G CA 0.757 45.979 45.100 0.205 0.000 0.643 68 G HN 0.976 nan 8.290 nan 0.000 0.522 69 D N 0.854 121.306 120.400 0.088 0.000 2.558 69 D HA 0.373 5.002 4.640 -0.018 0.000 0.221 69 D C 1.373 177.562 176.300 -0.185 0.000 1.143 69 D CA -0.760 53.176 54.000 -0.107 0.000 1.010 69 D CB -0.660 39.961 40.800 -0.299 0.000 1.068 69 D HN 0.580 nan 8.370 nan 0.000 0.511 70 Y N 0.651 120.896 120.300 -0.090 0.000 2.490 70 Y HA 0.141 4.679 4.550 -0.019 0.000 0.281 70 Y C 1.671 177.385 175.900 -0.310 0.000 1.174 70 Y CA 0.578 58.609 58.100 -0.115 0.000 1.295 70 Y CB -0.252 38.237 38.460 0.048 0.000 1.062 70 Y HN 0.145 nan 8.280 nan 0.000 0.522 71 T N -3.755 110.416 114.554 -0.639 0.000 3.038 71 T HA 0.442 4.781 4.350 -0.018 0.000 0.244 71 T C 1.606 176.022 174.700 -0.474 0.000 1.016 71 T CA 0.479 62.303 62.100 -0.460 0.000 1.098 71 T CB -0.263 68.355 68.868 -0.416 0.000 0.954 71 T HN 0.271 nan 8.240 nan 0.000 0.469 72 A N 0.315 122.815 122.820 -0.534 0.000 2.324 72 A HA 0.325 4.634 4.320 -0.018 0.000 0.220 72 A C 0.795 178.214 177.584 -0.275 0.000 1.209 72 A CA 0.235 52.079 52.037 -0.322 0.000 0.918 72 A CB -0.412 18.466 19.000 -0.203 0.000 0.959 72 A HN 0.616 nan 8.150 nan 0.000 0.507 73 H N -0.081 118.909 119.070 -0.134 0.000 2.921 73 H HA -0.179 4.366 4.556 -0.019 0.000 0.281 73 H C 0.265 175.460 175.328 -0.221 0.000 1.165 73 H CA 1.336 57.309 56.048 -0.127 0.000 1.151 73 H CB -1.910 27.831 29.762 -0.036 0.000 1.311 73 H HN 0.854 nan 8.280 nan 0.000 0.361 74 N N -1.557 116.946 118.700 -0.330 0.000 2.116 74 N HA 0.257 4.986 4.740 -0.018 0.000 0.230 74 N C 1.443 176.673 175.510 -0.467 0.000 1.326 74 N CA 0.774 53.638 53.050 -0.310 0.000 0.867 74 N CB 0.744 39.175 38.487 -0.093 0.000 1.174 74 N HN 0.368 nan 8.380 nan 0.000 0.506 75 G N 0.017 108.356 108.800 -0.768 0.000 2.213 75 G HA2 -0.346 3.603 3.960 -0.018 0.000 0.236 75 G HA3 -0.346 3.603 3.960 -0.018 0.000 0.236 75 G C 0.957 175.777 174.900 -0.133 0.000 0.991 75 G CA 0.824 45.740 45.100 -0.306 0.000 0.629 75 G HN 0.733 nan 8.290 nan 0.000 0.517 76 T N -1.519 112.943 114.554 -0.153 0.000 3.065 76 T HA 0.550 4.889 4.350 -0.018 0.000 0.252 76 T C 1.461 176.095 174.700 -0.109 0.000 1.099 76 T CA 1.302 63.346 62.100 -0.093 0.000 1.063 76 T CB 0.786 69.609 68.868 -0.075 0.000 0.948 76 T HN 1.342 nan 8.240 nan 0.000 0.506 77 G N -0.083 108.616 108.800 -0.169 0.000 3.008 77 G HA2 0.642 4.591 3.960 -0.018 0.000 0.181 77 G HA3 0.642 4.591 3.960 -0.018 0.000 0.181 77 G C 0.227 174.999 174.900 -0.213 0.000 1.309 77 G CA -0.467 44.511 45.100 -0.204 0.000 1.009 77 G HN 1.121 nan 8.290 nan 0.000 0.584 78 G N -3.532 105.047 108.800 -0.369 0.000 2.690 78 G HA2 0.572 4.521 3.960 -0.018 0.000 0.686 78 G HA3 0.572 4.521 3.960 -0.018 0.000 0.686 78 G C -0.586 174.144 174.900 -0.284 0.000 1.277 78 G CA 0.367 45.196 45.100 -0.451 0.000 0.799 78 G HN 2.033 nan 8.290 nan 0.000 0.613 79 R N -0.151 120.231 120.500 -0.197 0.000 2.548 79 R HA 1.001 5.330 4.340 -0.018 0.000 0.280 79 R C 0.634 177.022 176.300 0.147 0.000 1.061 79 R CA 0.712 56.818 56.100 0.011 0.000 0.915 79 R CB 0.725 31.021 30.300 -0.007 0.000 1.210 79 R HN 2.493 nan 8.270 nan 0.000 0.442 80 S N 0.946 116.743 115.700 0.161 0.000 2.606 80 S HA 0.270 4.729 4.470 -0.018 0.000 0.257 80 S C 1.527 176.064 174.600 -0.105 0.000 1.327 80 S CA 0.092 58.350 58.200 0.096 0.000 0.984 80 S CB 0.262 63.623 63.200 0.268 0.000 0.941 80 S HN 1.428 nan 8.310 nan 0.000 0.576 81 I N -2.163 118.161 120.570 -0.411 0.000 2.830 81 I HA 0.018 4.177 4.170 -0.018 0.000 0.263 81 I C 1.064 176.937 176.117 -0.406 0.000 1.230 81 I CA 0.734 61.766 61.300 -0.446 0.000 1.480 81 I CB -0.563 37.091 38.000 -0.576 0.000 1.095 81 I HN 0.579 nan 8.210 nan 0.000 0.455 82 Y N 2.467 122.710 120.300 -0.095 0.000 2.544 82 Y HA 0.331 4.870 4.550 -0.018 0.000 0.286 82 Y C 2.197 178.091 175.900 -0.011 0.000 1.141 82 Y CA 0.093 58.147 58.100 -0.077 0.000 1.299 82 Y CB -0.737 37.644 38.460 -0.133 0.000 1.030 82 Y HN 0.406 nan 8.280 nan 0.000 0.543 83 G N -0.718 108.141 108.800 0.098 0.000 2.179 83 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.260 83 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.260 83 G C 0.028 174.985 174.900 0.096 0.000 0.977 83 G CA 0.370 45.516 45.100 0.076 0.000 0.641 83 G HN 0.289 nan 8.290 nan 0.000 0.533 84 E N -0.414 119.876 120.200 0.151 0.000 2.429 84 E HA 0.353 4.691 4.350 -0.018 0.000 0.276 84 E C -0.157 176.580 176.600 0.227 0.000 0.953 84 E CA -0.951 55.536 56.400 0.145 0.000 0.787 84 E CB 1.041 30.812 29.700 0.117 0.000 1.307 84 E HN 0.299 nan 8.360 nan 0.000 0.458 85 K N 1.252 121.759 120.400 0.178 0.000 2.524 85 K HA 0.096 4.405 4.320 -0.018 0.000 0.279 85 K C 0.164 176.919 176.600 0.259 0.000 0.993 85 K CA 0.520 56.917 56.287 0.183 0.000 1.030 85 K CB -0.087 32.468 32.500 0.092 0.000 0.891 85 K HN 0.312 nan 8.250 nan 0.000 0.488 86 F N 0.939 120.958 119.950 0.116 0.000 2.575 86 F HA 0.631 5.147 4.527 -0.019 0.000 0.330 86 F C -2.677 173.174 175.800 0.085 0.000 1.056 86 F CA -3.511 54.536 58.000 0.078 0.000 0.964 86 F CB 0.616 39.673 39.000 0.096 0.000 1.258 86 F HN 0.273 nan 8.300 nan 0.000 0.484 87 P HA 0.054 nan 4.420 nan 0.000 0.272 87 P C -1.106 176.260 177.300 0.109 0.000 1.230 87 P CA -0.105 63.078 63.100 0.139 0.000 0.788 87 P CB 0.499 32.190 31.700 -0.015 0.000 0.949 88 D N 1.772 122.310 120.400 0.231 0.000 2.363 88 D HA -0.054 4.575 4.640 -0.018 0.000 0.263 88 D C 1.160 177.367 176.300 -0.155 0.000 1.258 88 D CA 0.461 54.380 54.000 -0.134 0.000 0.907 88 D CB 0.433 41.026 40.800 -0.344 0.000 1.107 88 D HN 0.514 nan 8.370 nan 0.000 0.495 89 E N 2.740 122.860 120.200 -0.132 0.000 2.072 89 E HA -0.199 4.140 4.350 -0.018 0.000 0.191 89 E C 0.051 176.561 176.600 -0.151 0.000 0.985 89 E CA 0.933 57.292 56.400 -0.068 0.000 0.801 89 E CB 0.330 30.041 29.700 0.019 0.000 0.750 89 E HN 0.647 nan 8.360 nan 0.000 0.452 90 N N -2.939 115.589 118.700 -0.286 0.000 3.355 90 N HA 0.101 4.830 4.740 -0.018 0.000 0.238 90 N C -1.402 173.843 175.510 -0.443 0.000 1.466 90 N CA -0.674 52.190 53.050 -0.309 0.000 0.882 90 N CB -0.011 38.422 38.487 -0.090 0.000 1.406 90 N HN -0.076 nan 8.380 nan 0.000 0.500 91 F N -0.664 119.314 119.950 0.046 0.000 2.841 91 F HA 0.448 4.963 4.527 -0.019 0.000 0.358 91 F C 1.529 177.347 175.800 0.031 0.000 1.261 91 F CA -0.661 57.365 58.000 0.043 0.000 1.233 91 F CB 0.460 39.488 39.000 0.047 0.000 1.008 91 F HN 0.799 nan 8.300 nan 0.000 0.507 92 E N 0.543 120.826 120.200 0.137 0.000 2.106 92 E HA -0.035 4.304 4.350 -0.018 0.000 0.192 92 E C 0.365 177.005 176.600 0.066 0.000 0.984 92 E CA 0.753 57.206 56.400 0.089 0.000 0.806 92 E CB 0.340 30.069 29.700 0.049 0.000 0.750 92 E HN 0.341 nan 8.360 nan 0.000 0.458 93 L N 1.227 122.481 121.223 0.051 0.000 2.343 93 L HA 0.364 4.693 4.340 -0.018 0.000 0.275 93 L C -0.231 176.619 176.870 -0.032 0.000 1.056 93 L CA -0.753 54.082 54.840 -0.008 0.000 0.804 93 L CB 1.346 43.377 42.059 -0.047 0.000 1.203 93 L HN -0.145 nan 8.230 nan 0.000 0.440 94 K N -0.389 119.970 120.400 -0.069 0.000 2.350 94 K HA 0.417 4.726 4.320 -0.018 0.000 0.241 94 K C -0.995 175.516 176.600 -0.149 0.000 0.994 94 K CA -0.801 55.456 56.287 -0.052 0.000 0.839 94 K CB 1.067 33.583 32.500 0.026 0.000 1.244 94 K HN 0.306 nan 8.250 nan 0.000 0.443 95 H N 0.127 119.180 119.070 -0.028 0.000 2.820 95 H HA 0.124 4.668 4.556 -0.019 0.000 0.248 95 H C 0.373 175.664 175.328 -0.062 0.000 1.714 95 H CA -0.030 55.981 56.048 -0.061 0.000 1.334 95 H CB -0.150 29.562 29.762 -0.084 0.000 1.693 95 H HN 0.613 nan 8.280 nan 0.000 0.548 96 T N -1.138 113.427 114.554 0.018 0.000 3.065 96 T HA 0.079 4.418 4.350 -0.018 0.000 0.252 96 T C 0.642 175.352 174.700 0.016 0.000 1.099 96 T CA -0.116 61.994 62.100 0.016 0.000 1.063 96 T CB 0.286 69.153 68.868 -0.002 0.000 0.948 96 T HN 0.583 nan 8.240 nan 0.000 0.506 97 K N 0.773 121.179 120.400 0.010 0.000 2.672 97 K HA 0.335 4.644 4.320 -0.018 0.000 0.295 97 K C -1.349 175.257 176.600 0.010 0.000 1.042 97 K CA -1.232 55.063 56.287 0.014 0.000 0.869 97 K CB 0.915 33.416 32.500 0.003 0.000 1.541 97 K HN 0.236 nan 8.250 nan 0.000 0.396 98 E N -0.060 120.153 120.200 0.021 0.000 2.415 98 E HA 0.296 4.635 4.350 -0.018 0.000 0.262 98 E C 0.550 177.132 176.600 -0.030 0.000 1.038 98 E CA 0.343 56.748 56.400 0.009 0.000 0.921 98 E CB 0.290 30.017 29.700 0.046 0.000 0.950 98 E HN 0.926 nan 8.360 nan 0.000 0.438 99 G N 2.822 111.583 108.800 -0.065 0.000 2.157 99 G HA2 -0.200 3.749 3.960 -0.018 0.000 0.239 99 G HA3 -0.200 3.749 3.960 -0.018 0.000 0.239 99 G C 0.089 174.910 174.900 -0.132 0.000 0.982 99 G CA -0.013 45.032 45.100 -0.092 0.000 0.650 99 G HN 0.485 nan 8.290 nan 0.000 0.527 100 I N 0.694 121.183 120.570 -0.135 0.000 2.474 100 I HA 0.454 4.613 4.170 -0.018 0.000 0.287 100 I C 0.343 176.259 176.117 -0.335 0.000 1.048 100 I CA -0.782 60.383 61.300 -0.224 0.000 1.383 100 I CB 1.306 39.193 38.000 -0.189 0.000 1.412 100 I HN 0.113 nan 8.210 nan 0.000 0.531 101 L N 6.466 127.373 121.223 -0.526 0.000 2.298 101 L HA 0.497 4.826 4.340 -0.018 0.000 0.284 101 L C -0.202 176.062 176.870 -1.011 0.000 1.013 101 L CA 0.401 54.779 54.840 -0.771 0.000 0.824 101 L CB 1.265 42.740 42.059 -0.973 0.000 1.221 101 L HN 0.655 nan 8.230 nan 0.000 0.418 102 S N 5.130 120.306 115.700 -0.873 0.000 2.588 102 S HA 0.714 5.172 4.470 -0.018 0.000 0.275 102 S C -0.879 173.620 174.600 -0.168 0.000 1.130 102 S CA -0.856 56.995 58.200 -0.581 0.000 0.855 102 S CB 1.176 63.942 63.200 -0.723 0.000 1.116 102 S HN 0.523 nan 8.310 nan 0.000 0.472 103 M N 3.197 122.993 119.600 0.327 0.000 2.146 103 M HA 0.414 4.883 4.480 -0.018 0.000 0.357 103 M C 0.522 177.201 176.300 0.633 0.000 1.261 103 M CA -0.344 55.231 55.300 0.458 0.000 1.106 103 M CB 0.380 33.168 32.600 0.313 0.000 1.612 103 M HN 0.810 nan 8.290 nan 0.000 0.470 104 A N 4.697 127.881 122.820 0.606 0.000 2.386 104 A HA 0.566 4.875 4.320 -0.018 0.000 0.248 104 A C 0.191 178.015 177.584 0.399 0.000 1.082 104 A CA -0.269 52.105 52.037 0.562 0.000 0.789 104 A CB 0.125 19.345 19.000 0.366 0.000 1.025 104 A HN 0.971 nan 8.150 nan 0.000 0.490 105 N N -2.090 116.823 118.700 0.355 0.000 3.106 105 N HA 0.378 5.107 4.740 -0.018 0.000 0.253 105 N C -0.639 174.955 175.510 0.140 0.000 1.506 105 N CA -0.049 53.108 53.050 0.179 0.000 0.876 105 N CB 0.678 39.217 38.487 0.086 0.000 1.452 105 N HN 0.825 nan 8.380 nan 0.000 0.542 106 C N -2.033 117.311 119.300 0.075 0.000 2.660 106 C HA 0.966 5.415 4.460 -0.018 0.000 0.265 106 C C 0.746 175.755 174.990 0.032 0.000 1.573 106 C CA -0.117 58.938 59.018 0.061 0.000 1.751 106 C CB -1.258 26.513 27.740 0.052 0.000 3.033 106 C HN 1.157 nan 8.230 nan 0.000 0.511 107 G N 0.262 109.065 108.800 0.005 0.000 2.354 107 G HA2 0.508 4.457 3.960 -0.018 0.000 0.582 107 G HA3 0.508 4.457 3.960 -0.018 0.000 0.582 107 G C -0.372 174.498 174.900 -0.051 0.000 1.316 107 G CA -0.244 44.843 45.100 -0.022 0.000 0.995 107 G HN 1.520 nan 8.290 nan 0.000 0.573 108 A N 0.135 122.912 122.820 -0.072 0.000 2.567 108 A HA 0.480 4.789 4.320 -0.018 0.000 0.240 108 A C 1.214 178.740 177.584 -0.096 0.000 1.053 108 A CA 1.403 53.336 52.037 -0.173 0.000 0.755 108 A CB -0.516 18.360 19.000 -0.207 0.000 0.978 108 A HN 2.147 nan 8.150 nan 0.000 0.507 109 H N 0.954 120.023 119.070 -0.001 0.000 2.770 109 H HA -0.140 4.405 4.556 -0.018 0.000 0.309 109 H C 0.862 176.156 175.328 -0.056 0.000 1.206 109 H CA 1.460 57.482 56.048 -0.042 0.000 1.147 109 H CB -2.234 27.521 29.762 -0.010 0.000 1.422 109 H HN 1.044 nan 8.280 nan 0.000 0.420 110 T N -3.198 111.357 114.554 0.002 0.000 3.296 110 T HA 0.220 4.559 4.350 -0.018 0.000 0.285 110 T C 0.395 175.053 174.700 -0.071 0.000 1.014 110 T CA -0.483 61.612 62.100 -0.008 0.000 0.920 110 T CB 0.035 68.914 68.868 0.019 0.000 1.143 110 T HN 0.240 nan 8.240 nan 0.000 0.522 111 N N 1.072 119.617 118.700 -0.260 0.000 2.454 111 N HA 0.462 5.191 4.740 -0.018 0.000 0.260 111 N C 1.062 176.468 175.510 -0.173 0.000 1.218 111 N CA 0.514 53.311 53.050 -0.423 0.000 0.904 111 N CB 0.829 38.581 38.487 -1.225 0.000 1.065 111 N HN 0.481 nan 8.380 nan 0.000 0.462 112 G N 0.005 108.855 108.800 0.083 0.000 2.851 112 G HA2 0.128 4.076 3.960 -0.018 0.000 0.208 112 G HA3 0.128 4.076 3.960 -0.018 0.000 0.208 112 G C 0.436 175.547 174.900 0.353 0.000 1.894 112 G CA 0.081 45.321 45.100 0.232 0.000 0.732 112 G HN 0.550 nan 8.290 nan 0.000 0.802 113 S N -0.924 114.975 115.700 0.331 0.000 2.733 113 S HA 0.305 4.764 4.470 -0.018 0.000 0.247 113 S C 0.474 175.445 174.600 0.620 0.000 1.043 113 S CA -0.186 58.312 58.200 0.496 0.000 1.066 113 S CB 0.309 63.829 63.200 0.533 0.000 1.045 113 S HN 0.379 nan 8.310 nan 0.000 0.586 114 Q N 1.257 121.300 119.800 0.406 0.000 2.327 114 Q HA 0.572 4.901 4.340 -0.018 0.000 0.254 114 Q C -0.885 175.359 176.000 0.408 0.000 0.952 114 Q CA -0.301 55.684 55.803 0.302 0.000 0.884 114 Q CB 0.787 29.640 28.738 0.190 0.000 1.224 114 Q HN 0.646 nan 8.270 nan 0.000 0.422 115 F N -0.082 120.072 119.950 0.339 0.000 2.643 115 F HA 0.784 5.299 4.527 -0.020 0.000 0.314 115 F C -1.277 174.715 175.800 0.319 0.000 1.096 115 F CA -1.640 56.560 58.000 0.334 0.000 0.953 115 F CB 1.035 40.272 39.000 0.396 0.000 1.345 115 F HN 0.438 nan 8.300 nan 0.000 0.468 116 F N -0.323 119.770 119.950 0.239 0.000 2.629 116 F HA 0.880 5.395 4.527 -0.020 0.000 0.316 116 F C -1.717 174.179 175.800 0.160 0.000 1.081 116 F CA -1.675 56.380 58.000 0.092 0.000 0.954 116 F CB 1.743 40.675 39.000 -0.114 0.000 1.337 116 F HN 0.458 nan 8.300 nan 0.000 0.474 117 I N 1.808 122.534 120.570 0.260 0.000 2.436 117 I HA 0.337 4.496 4.170 -0.018 0.000 0.289 117 I C -0.225 175.936 176.117 0.074 0.000 1.010 117 I CA -0.843 60.505 61.300 0.080 0.000 1.098 117 I CB 2.492 40.555 38.000 0.105 0.000 1.266 117 I HN 0.865 nan 8.210 nan 0.000 0.434 118 T N 3.808 118.383 114.554 0.034 0.000 2.913 118 T HA 0.427 4.766 4.350 -0.018 0.000 0.297 118 T C 0.488 175.169 174.700 -0.031 0.000 1.029 118 T CA -0.526 61.593 62.100 0.031 0.000 1.104 118 T CB 1.194 70.101 68.868 0.064 0.000 0.964 118 T HN 0.491 nan 8.240 nan 0.000 0.532 119 L N 1.660 122.875 121.223 -0.013 0.000 2.769 119 L HA 0.499 4.828 4.340 -0.018 0.000 0.240 119 L C 1.139 178.063 176.870 0.090 0.000 1.163 119 L CA -0.284 54.553 54.840 -0.006 0.000 0.962 119 L CB -0.277 41.794 42.059 0.021 0.000 1.258 119 L HN 1.086 nan 8.230 nan 0.000 0.513 120 G N -0.464 108.388 108.800 0.086 0.000 2.349 120 G HA2 0.130 4.079 3.960 -0.018 0.000 0.294 120 G HA3 0.130 4.079 3.960 -0.018 0.000 0.294 120 G C -1.630 173.313 174.900 0.071 0.000 1.380 120 G CA -0.835 44.327 45.100 0.103 0.000 0.811 120 G HN -0.140 nan 8.290 nan 0.000 0.519 121 K N 0.065 120.505 120.400 0.066 0.000 2.484 121 K HA 0.373 4.682 4.320 -0.018 0.000 0.280 121 K C 0.125 176.693 176.600 -0.053 0.000 1.013 121 K CA 0.908 57.214 56.287 0.032 0.000 1.029 121 K CB 0.202 32.736 32.500 0.057 0.000 0.902 121 K HN 0.679 nan 8.250 nan 0.000 0.481 122 T N 1.904 116.314 114.554 -0.241 0.000 3.542 122 T HA 0.054 4.393 4.350 -0.018 0.000 0.276 122 T C 0.826 175.022 174.700 -0.839 0.000 1.412 122 T CA -0.851 60.692 62.100 -0.928 0.000 1.664 122 T CB 0.864 69.205 68.868 -0.878 0.000 0.863 122 T HN 0.686 nan 8.240 nan 0.000 0.661 123 Q N 1.250 120.842 119.800 -0.346 0.000 2.291 123 Q HA -0.133 4.196 4.340 -0.018 0.000 0.206 123 Q C 1.487 177.460 176.000 -0.046 0.000 0.976 123 Q CA 1.306 57.062 55.803 -0.078 0.000 0.875 123 Q CB -0.866 27.921 28.738 0.082 0.000 0.927 123 Q HN 0.980 nan 8.270 nan 0.000 0.450 124 W N 0.668 121.963 121.300 -0.008 0.000 2.721 124 W HA 0.188 4.836 4.660 -0.021 0.000 0.245 124 W C 1.186 177.685 176.519 -0.034 0.000 1.276 124 W CA 0.047 57.375 57.345 -0.028 0.000 1.342 124 W CB -0.405 29.024 29.460 -0.050 0.000 1.135 124 W HN -0.056 nan 8.180 nan 0.000 0.654 125 L N 0.816 121.773 121.223 -0.444 0.000 2.529 125 L HA 0.097 4.426 4.340 -0.018 0.000 0.223 125 L C 0.431 177.246 176.870 -0.092 0.000 1.113 125 L CA -0.013 54.624 54.840 -0.338 0.000 0.861 125 L CB -0.734 40.806 42.059 -0.866 0.000 1.012 125 L HN -0.212 nan 8.230 nan 0.000 0.461 126 D N 1.429 121.830 120.400 0.002 0.000 2.443 126 D HA -0.004 4.625 4.640 -0.018 0.000 0.239 126 D C 0.851 177.092 176.300 -0.098 0.000 1.136 126 D CA 0.408 54.490 54.000 0.138 0.000 0.879 126 D CB 0.789 41.654 40.800 0.108 0.000 1.195 126 D HN 0.150 nan 8.370 nan 0.000 0.443 127 E N -0.171 119.830 120.200 -0.333 0.000 3.799 127 E HA -0.332 4.007 4.350 -0.018 0.000 0.320 127 E C 1.133 177.000 176.600 -1.221 0.000 0.760 127 E CA 1.516 57.266 56.400 -1.083 0.000 1.153 127 E CB -1.192 28.191 29.700 -0.529 0.000 1.589 127 E HN 0.547 nan 8.360 nan 0.000 0.448 128 K N 0.765 120.852 120.400 -0.521 0.000 2.365 128 K HA 0.104 4.413 4.320 -0.018 0.000 0.195 128 K C 0.569 176.987 176.600 -0.303 0.000 1.079 128 K CA 0.988 57.064 56.287 -0.352 0.000 0.979 128 K CB 0.201 32.609 32.500 -0.154 0.000 0.929 128 K HN 0.276 nan 8.250 nan 0.000 0.523 129 H N -0.456 118.785 119.070 0.285 0.000 2.589 129 H HA 0.382 4.928 4.556 -0.017 0.000 0.351 129 H C -1.252 174.415 175.328 0.565 0.000 1.074 129 H CA -1.119 55.215 56.048 0.478 0.000 1.203 129 H CB 2.057 32.167 29.762 0.580 0.000 1.558 129 H HN -0.020 nan 8.280 nan 0.000 0.522 130 V N 4.328 124.547 119.914 0.509 0.000 2.439 130 V HA 0.002 4.111 4.120 -0.018 0.000 0.271 130 V C 0.623 176.882 176.094 0.274 0.000 1.040 130 V CA -0.381 62.117 62.300 0.330 0.000 1.002 130 V CB 0.647 32.535 31.823 0.108 0.000 1.000 130 V HN 0.416 nan 8.190 nan 0.000 0.477 131 V N 7.081 127.061 119.914 0.110 0.000 2.530 131 V HA 0.244 4.353 4.120 -0.018 0.000 0.282 131 V C 0.519 176.637 176.094 0.040 0.000 1.048 131 V CA 0.215 62.450 62.300 -0.108 0.000 0.997 131 V CB 0.675 32.303 31.823 -0.325 0.000 0.987 131 V HN 0.939 nan 8.190 nan 0.000 0.477 132 F N 1.501 121.343 119.950 -0.180 0.000 2.899 132 F HA 0.803 5.319 4.527 -0.017 0.000 0.337 132 F C 0.426 176.117 175.800 -0.182 0.000 1.129 132 F CA 0.104 58.016 58.000 -0.147 0.000 1.128 132 F CB 0.286 39.221 39.000 -0.107 0.000 1.154 132 F HN 0.648 nan 8.300 nan 0.000 0.531 133 G N 0.793 109.275 108.800 -0.529 0.000 2.342 133 G HA2 0.491 4.440 3.960 -0.018 0.000 0.297 133 G HA3 0.491 4.440 3.960 -0.018 0.000 0.297 133 G C -2.169 172.475 174.900 -0.427 0.000 1.313 133 G CA -0.361 44.475 45.100 -0.440 0.000 0.830 133 G HN 0.490 nan 8.290 nan 0.000 0.506 134 E N -1.515 118.495 120.200 -0.317 0.000 2.407 134 E HA 0.556 4.895 4.350 -0.018 0.000 0.279 134 E C -1.372 175.112 176.600 -0.193 0.000 1.012 134 E CA -0.999 55.254 56.400 -0.246 0.000 0.800 134 E CB 1.909 31.507 29.700 -0.170 0.000 1.276 134 E HN 0.451 nan 8.360 nan 0.000 0.452 135 V N 2.324 122.144 119.914 -0.156 0.000 2.521 135 V HA 0.051 4.160 4.120 -0.018 0.000 0.286 135 V C 1.086 177.135 176.094 -0.075 0.000 1.034 135 V CA 0.380 62.614 62.300 -0.110 0.000 1.045 135 V CB 0.857 32.629 31.823 -0.085 0.000 0.974 135 V HN 0.683 nan 8.190 nan 0.000 0.480 136 V N 1.178 121.057 119.914 -0.059 0.000 3.645 136 V HA 0.456 4.565 4.120 -0.018 0.000 0.275 136 V C 0.426 176.507 176.094 -0.021 0.000 1.356 136 V CA 0.274 62.551 62.300 -0.038 0.000 1.051 136 V CB -0.181 31.620 31.823 -0.035 0.000 0.828 136 V HN 0.848 nan 8.190 nan 0.000 0.441 137 E N 0.224 120.415 120.200 -0.015 0.000 2.356 137 E HA 0.607 4.946 4.350 -0.018 0.000 0.275 137 E C 0.299 176.902 176.600 0.006 0.000 0.904 137 E CA -0.602 55.797 56.400 -0.002 0.000 0.757 137 E CB 1.804 31.506 29.700 0.002 0.000 1.232 137 E HN 0.412 nan 8.360 nan 0.000 0.442 138 G N 1.699 110.508 108.800 0.014 0.000 2.149 138 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.235 138 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.235 138 G C 0.630 175.540 174.900 0.018 0.000 1.018 138 G CA 0.541 45.654 45.100 0.023 0.000 0.728 138 G HN 0.506 nan 8.290 nan 0.000 0.508 139 M N 1.575 121.184 119.600 0.016 0.000 2.202 139 M HA -0.026 4.443 4.480 -0.018 0.000 0.262 139 M C 2.309 178.653 176.300 0.074 0.000 1.063 139 M CA 2.711 58.018 55.300 0.012 0.000 1.097 139 M CB -0.335 32.286 32.600 0.035 0.000 1.382 139 M HN 0.463 nan 8.290 nan 0.000 0.413 140 D N -1.033 119.435 120.400 0.113 0.000 2.178 140 D HA -0.138 4.491 4.640 -0.018 0.000 0.201 140 D C 1.762 178.120 176.300 0.095 0.000 0.980 140 D CA 1.537 55.625 54.000 0.146 0.000 0.842 140 D CB -0.957 39.889 40.800 0.077 0.000 0.948 140 D HN 0.366 nan 8.370 nan 0.000 0.472 141 V N 0.801 120.740 119.914 0.042 0.000 2.453 141 V HA -0.190 3.919 4.120 -0.018 0.000 0.247 141 V C 2.947 179.024 176.094 -0.029 0.000 1.048 141 V CA 1.045 63.355 62.300 0.016 0.000 1.049 141 V CB -0.287 31.548 31.823 0.020 0.000 0.672 141 V HN 0.102 nan 8.190 nan 0.000 0.457 142 V N -0.141 119.731 119.914 -0.071 0.000 2.287 142 V HA -0.304 3.805 4.120 -0.018 0.000 0.248 142 V C 2.452 178.439 176.094 -0.179 0.000 1.053 142 V CA 2.181 64.378 62.300 -0.171 0.000 1.027 142 V CB -0.979 30.714 31.823 -0.217 0.000 0.646 142 V HN 0.612 nan 8.190 nan 0.000 0.447 143 H N 0.525 119.578 119.070 -0.028 0.000 2.387 143 H HA -0.112 4.439 4.556 -0.009 0.000 0.299 143 H C 2.383 177.700 175.328 -0.019 0.000 1.090 143 H CA 1.579 57.615 56.048 -0.021 0.000 1.332 143 H CB -0.094 29.659 29.762 -0.015 0.000 1.386 143 H HN 0.477 nan 8.280 nan 0.000 0.516 144 K N 0.459 120.920 120.400 0.102 0.000 2.063 144 K HA -0.099 4.210 4.320 -0.018 0.000 0.208 144 K C 2.326 179.006 176.600 0.133 0.000 1.048 144 K CA 1.098 57.439 56.287 0.090 0.000 0.928 144 K CB -0.064 32.490 32.500 0.090 0.000 0.713 144 K HN 0.173 nan 8.250 nan 0.000 0.442 145 I N 1.167 121.761 120.570 0.039 0.000 2.194 145 I HA -0.316 3.843 4.170 -0.018 0.000 0.246 145 I C 2.469 178.635 176.117 0.082 0.000 1.093 145 I CA 1.200 62.504 61.300 0.007 0.000 1.355 145 I CB -0.441 37.386 38.000 -0.287 0.000 1.046 145 I HN 0.180 nan 8.210 nan 0.000 0.413 146 A N 0.382 123.215 122.820 0.021 0.000 2.019 146 A HA -0.192 4.117 4.320 -0.018 0.000 0.219 146 A C 2.193 179.783 177.584 0.010 0.000 1.164 146 A CA 1.332 53.383 52.037 0.023 0.000 0.644 146 A CB -0.365 18.656 19.000 0.036 0.000 0.805 146 A HN 0.245 nan 8.150 nan 0.000 0.449 147 K N -1.152 119.226 120.400 -0.037 0.000 2.442 147 K HA -0.119 4.190 4.320 -0.018 0.000 0.198 147 K C 0.306 176.685 176.600 -0.368 0.000 1.044 147 K CA 1.016 57.169 56.287 -0.223 0.000 0.948 147 K CB -0.288 31.993 32.500 -0.365 0.000 0.762 147 K HN 0.773 nan 8.250 nan 0.000 0.472 148 Y N -0.534 119.697 120.300 -0.115 0.000 2.555 148 Y HA 0.202 4.744 4.550 -0.013 0.000 0.259 148 Y C 1.412 177.273 175.900 -0.065 0.000 1.179 148 Y CA -0.450 57.560 58.100 -0.150 0.000 1.230 148 Y CB 0.747 39.092 38.460 -0.193 0.000 1.146 148 Y HN -0.050 nan 8.280 nan 0.000 0.526 149 G N -0.247 108.591 108.800 0.063 0.000 2.990 149 G HA2 0.654 4.603 3.960 -0.018 0.000 0.208 149 G HA3 0.654 4.603 3.960 -0.018 0.000 0.208 149 G C -0.646 174.275 174.900 0.036 0.000 1.334 149 G CA -0.175 44.961 45.100 0.060 0.000 1.024 149 G HN 0.125 nan 8.290 nan 0.000 0.574 150 S N -4.338 111.388 115.700 0.042 0.000 2.636 150 S HA 0.563 5.022 4.470 -0.018 0.000 0.266 150 S C 0.864 175.492 174.600 0.045 0.000 1.147 150 S CA 0.749 58.971 58.200 0.036 0.000 0.815 150 S CB 0.829 64.050 63.200 0.036 0.000 1.119 150 S HN 1.261 nan 8.310 nan 0.000 0.470 151 E N 1.201 121.422 120.200 0.036 0.000 2.085 151 E HA -0.139 4.200 4.350 -0.018 0.000 0.194 151 E C 2.116 178.741 176.600 0.042 0.000 0.994 151 E CA 2.381 58.802 56.400 0.035 0.000 0.801 151 E CB -1.308 28.401 29.700 0.014 0.000 0.743 151 E HN 1.265 nan 8.360 nan 0.000 0.453 152 S N -1.909 113.815 115.700 0.039 0.000 2.481 152 S HA 0.310 4.769 4.470 -0.018 0.000 0.231 152 S C 2.164 176.799 174.600 0.057 0.000 0.996 152 S CA 1.293 59.518 58.200 0.042 0.000 0.942 152 S CB 0.096 63.319 63.200 0.037 0.000 0.768 152 S HN 1.763 nan 8.310 nan 0.000 0.520 153 G N 0.239 109.076 108.800 0.062 0.000 2.213 153 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.236 153 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.236 153 G C -0.081 174.857 174.900 0.064 0.000 0.991 153 G CA 0.040 45.177 45.100 0.061 0.000 0.629 153 G HN 0.611 nan 8.290 nan 0.000 0.517 154 Q N 0.266 120.107 119.800 0.068 0.000 2.395 154 Q HA 0.452 4.781 4.340 -0.018 0.000 0.271 154 Q C 0.335 176.388 176.000 0.088 0.000 1.026 154 Q CA 0.035 55.885 55.803 0.079 0.000 0.900 154 Q CB 1.658 30.438 28.738 0.071 0.000 1.266 154 Q HN 0.222 nan 8.270 nan 0.000 0.430 155 V N 2.914 122.893 119.914 0.109 0.000 2.509 155 V HA 0.104 4.213 4.120 -0.018 0.000 0.284 155 V C 0.315 176.502 176.094 0.155 0.000 1.047 155 V CA -0.582 61.799 62.300 0.135 0.000 0.952 155 V CB 1.294 33.206 31.823 0.149 0.000 0.988 155 V HN 0.672 nan 8.190 nan 0.000 0.469 156 K N 3.004 123.509 120.400 0.176 0.000 2.543 156 K HA 0.073 4.382 4.320 -0.018 0.000 0.279 156 K C 0.525 177.296 176.600 0.286 0.000 1.001 156 K CA 0.374 56.783 56.287 0.204 0.000 1.088 156 K CB 0.068 32.675 32.500 0.178 0.000 0.863 156 K HN 0.842 nan 8.250 nan 0.000 0.488 157 K N 2.518 123.045 120.400 0.212 0.000 2.524 157 K HA 0.124 4.433 4.320 -0.018 0.000 0.279 157 K C 1.122 177.838 176.600 0.193 0.000 0.993 157 K CA 0.430 56.818 56.287 0.168 0.000 1.030 157 K CB -0.443 32.122 32.500 0.109 0.000 0.891 157 K HN 0.957 nan 8.250 nan 0.000 0.488 158 G N 0.190 109.041 108.800 0.084 0.000 2.176 158 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.253 158 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.253 158 G C -0.093 174.664 174.900 -0.237 0.000 0.979 158 G CA 0.550 45.606 45.100 -0.072 0.000 0.641 158 G HN 0.870 nan 8.290 nan 0.000 0.530 159 Y N -0.072 120.266 120.300 0.064 0.000 2.409 159 Y HA 0.725 5.265 4.550 -0.015 0.000 0.339 159 Y C 0.623 176.534 175.900 0.018 0.000 1.033 159 Y CA -0.957 57.169 58.100 0.042 0.000 1.094 159 Y CB 1.558 40.065 38.460 0.078 0.000 1.210 159 Y HN 0.189 nan 8.280 nan 0.000 0.456 160 R N 4.089 124.663 120.500 0.125 0.000 2.439 160 R HA 0.510 4.839 4.340 -0.018 0.000 0.310 160 R C -1.793 174.553 176.300 0.078 0.000 0.955 160 R CA -0.579 55.572 56.100 0.085 0.000 0.853 160 R CB 0.647 30.965 30.300 0.030 0.000 1.171 160 R HN 0.609 nan 8.270 nan 0.000 0.449 161 I N 4.165 124.784 120.570 0.081 0.000 2.307 161 I HA 0.269 4.428 4.170 -0.018 0.000 0.287 161 I C 0.033 176.260 176.117 0.183 0.000 1.054 161 I CA -0.092 61.250 61.300 0.069 0.000 1.218 161 I CB 0.962 38.983 38.000 0.035 0.000 1.398 161 I HN 0.706 nan 8.210 nan 0.000 0.475 162 E N 6.192 126.491 120.200 0.165 0.000 2.195 162 E HA 0.475 4.814 4.350 -0.018 0.000 0.271 162 E C -0.638 176.059 176.600 0.162 0.000 0.923 162 E CA -0.779 55.699 56.400 0.128 0.000 0.790 162 E CB 2.114 31.854 29.700 0.067 0.000 1.155 162 E HN 0.436 nan 8.360 nan 0.000 0.402 163 I N 5.168 125.770 120.570 0.054 0.000 2.243 163 I HA 0.082 4.241 4.170 -0.018 0.000 0.297 163 I C 1.356 177.485 176.117 0.019 0.000 1.161 163 I CA -0.099 61.202 61.300 0.003 0.000 1.298 163 I CB 0.184 38.010 38.000 -0.291 0.000 1.475 163 I HN 0.422 nan 8.210 nan 0.000 0.561 164 R N 3.301 123.840 120.500 0.065 0.000 2.092 164 R HA -0.048 4.281 4.340 -0.018 0.000 0.231 164 R C 0.074 176.368 176.300 -0.010 0.000 1.119 164 R CA 1.516 57.577 56.100 -0.065 0.000 0.970 164 R CB -0.068 30.013 30.300 -0.365 0.000 0.864 164 R HN 0.611 nan 8.270 nan 0.000 0.440 165 D N -2.112 118.344 120.400 0.094 0.000 2.602 165 D HA 0.412 5.041 4.640 -0.018 0.000 0.236 165 D C -1.541 174.840 176.300 0.135 0.000 1.209 165 D CA -0.255 53.812 54.000 0.112 0.000 0.831 165 D CB 1.686 42.590 40.800 0.175 0.000 1.478 165 D HN 0.223 nan 8.370 nan 0.000 0.438 166 C N 0.286 119.582 119.300 -0.007 0.000 3.312 166 C HA 1.097 5.546 4.460 -0.018 0.000 0.332 166 C C 0.068 174.750 174.990 -0.513 0.000 1.340 166 C CA 0.038 58.887 59.018 -0.282 0.000 1.265 166 C CB 1.097 28.864 27.740 0.045 0.000 1.563 166 C HN 0.890 nan 8.230 nan 0.000 0.471 167 G N -0.136 108.104 108.800 -0.932 0.000 2.336 167 G HA2 0.549 4.498 3.960 -0.018 0.000 0.286 167 G HA3 0.549 4.498 3.960 -0.018 0.000 0.286 167 G C -1.954 172.759 174.900 -0.313 0.000 1.269 167 G CA 0.008 44.829 45.100 -0.465 0.000 0.873 167 G HN 1.524 nan 8.290 nan 0.000 0.494 168 V N 1.032 120.945 119.914 -0.002 0.000 2.407 168 V HA 0.554 4.663 4.120 -0.018 0.000 0.278 168 V C 0.539 176.776 176.094 0.239 0.000 1.037 168 V CA -0.489 61.867 62.300 0.093 0.000 0.900 168 V CB 1.071 32.919 31.823 0.042 0.000 0.983 168 V HN 0.762 nan 8.190 nan 0.000 0.459 169 L N 0.000 121.369 121.223 0.244 0.000 2.949 169 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 169 L CA 0.000 54.958 54.840 0.196 0.000 0.813 169 L CB 0.000 42.147 42.059 0.147 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502