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 1jl4_1_A DATA FIRST_RESID 5 DATA SEQUENCE HVGSGITVYQ SPGDIGQYTF EFDGDELFYV DLDKKETVWM LPEFAQLRRF DATA SEQUENCE EPQGGLQNIA TGKHNLEILT KRSNSTPATN EAPQATVFPK SPVLLGQPNT DATA SEQUENCE LIcFVDNIFP PVINITWLRN SKSVTDGVYE TSFFVNRDYS FHKLSYLTFI DATA SEQUENCE PSDDDIYDcK VEHWGLEEPV LKHWEPE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.201 175.328 -0.212 0.000 0.993 5 H CA 0.000 55.953 56.048 -0.159 0.000 1.023 5 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 6 V N 0.700 120.440 119.914 -0.290 0.000 2.653 6 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 6 V C 0.142 176.049 176.094 -0.311 0.000 1.097 6 V CA -0.686 61.486 62.300 -0.215 0.000 0.908 6 V CB 1.915 33.646 31.823 -0.154 0.000 1.024 6 V HN 0.942 nan 8.190 nan 0.000 0.435 7 G N 2.271 111.024 108.800 -0.078 0.000 2.416 7 G HA2 0.677 4.637 3.960 -0.000 0.000 0.324 7 G HA3 0.677 4.637 3.960 -0.000 0.000 0.324 7 G C -0.508 174.351 174.900 -0.068 0.000 1.194 7 G CA -0.279 44.855 45.100 0.056 0.000 0.922 7 G HN 0.606 nan 8.290 nan 0.000 0.467 8 S N -0.079 115.535 115.700 -0.143 0.000 2.759 8 S HA 0.638 5.108 4.470 -0.000 0.000 0.310 8 S C 1.225 175.518 174.600 -0.513 0.000 1.123 8 S CA 0.223 58.286 58.200 -0.229 0.000 0.959 8 S CB 1.474 64.584 63.200 -0.151 0.000 1.172 8 S HN 1.577 nan 8.310 nan 0.000 0.539 9 G N 1.186 109.625 108.800 -0.602 0.000 2.374 9 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.296 9 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.296 9 G C 0.056 174.771 174.900 -0.308 0.000 0.801 9 G CA 0.478 45.364 45.100 -0.356 0.000 0.926 9 G HN 0.572 nan 8.290 nan 0.000 0.488 10 I N 0.605 120.949 120.570 -0.377 0.000 2.668 10 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 10 I C 0.509 176.561 176.117 -0.108 0.000 1.168 10 I CA 0.715 61.916 61.300 -0.164 0.000 1.424 10 I CB 0.554 38.486 38.000 -0.115 0.000 1.377 10 I HN -0.008 nan 8.210 nan 0.000 0.560 11 T N 6.171 120.771 114.554 0.076 0.000 2.847 11 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 11 T C -0.387 174.433 174.700 0.201 0.000 0.998 11 T CA -0.475 61.755 62.100 0.217 0.000 0.967 11 T CB 1.499 70.554 68.868 0.311 0.000 0.954 11 T HN 0.178 nan 8.240 nan 0.000 0.441 12 V N 4.064 124.101 119.914 0.206 0.000 2.540 12 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 12 V C -1.285 174.922 176.094 0.189 0.000 1.035 12 V CA -0.892 61.517 62.300 0.181 0.000 0.873 12 V CB 1.721 33.619 31.823 0.125 0.000 0.992 12 V HN 0.853 nan 8.190 nan 0.000 0.428 13 Y N 3.097 123.425 120.300 0.047 0.000 2.512 13 Y HA 0.651 5.201 4.550 -0.000 0.000 0.348 13 Y C -0.303 175.596 175.900 -0.002 0.000 0.990 13 Y CA -0.391 57.725 58.100 0.026 0.000 1.033 13 Y CB 2.165 40.654 38.460 0.048 0.000 1.259 13 Y HN 0.646 nan 8.280 nan 0.000 0.461 14 Q N 2.936 122.521 119.800 -0.358 0.000 2.345 14 Q HA 0.669 5.009 4.340 -0.000 0.000 0.275 14 Q C -1.849 174.038 176.000 -0.187 0.000 1.063 14 Q CA -0.588 55.100 55.803 -0.191 0.000 0.819 14 Q CB 2.256 30.848 28.738 -0.242 0.000 1.356 14 Q HN 0.719 nan 8.270 nan 0.000 0.418 15 S N 2.397 118.081 115.700 -0.028 0.000 2.549 15 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 15 S C -2.400 172.196 174.600 -0.007 0.000 1.109 15 S CA -0.849 57.354 58.200 0.005 0.000 0.905 15 S CB 1.541 64.793 63.200 0.087 0.000 1.081 15 S HN 0.679 nan 8.310 nan 0.000 0.477 16 P HA 0.535 nan 4.420 nan 0.000 0.279 16 P C 0.646 177.934 177.300 -0.020 0.000 1.282 16 P CA 0.038 63.133 63.100 -0.008 0.000 0.788 16 P CB 0.257 31.945 31.700 -0.020 0.000 1.139 17 G N -0.701 108.090 108.800 -0.015 0.000 2.232 17 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 17 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 17 G C -0.059 174.804 174.900 -0.060 0.000 0.996 17 G CA 0.265 45.347 45.100 -0.029 0.000 0.626 17 G HN 0.616 nan 8.290 nan 0.000 0.509 18 D N -0.257 120.091 120.400 -0.088 0.000 2.737 18 D HA -0.146 4.494 4.640 -0.000 0.000 0.238 18 D C 0.355 176.447 176.300 -0.348 0.000 1.157 18 D CA 1.385 55.305 54.000 -0.134 0.000 0.694 18 D CB -1.155 39.706 40.800 0.102 0.000 1.021 18 D HN 0.820 nan 8.370 nan 0.000 0.420 19 I N 0.447 120.688 120.570 -0.549 0.000 2.304 19 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 19 I C 1.312 177.075 176.117 -0.590 0.000 1.018 19 I CA -0.286 60.762 61.300 -0.420 0.000 1.260 19 I CB 1.660 39.482 38.000 -0.297 0.000 1.390 19 I HN 0.173 nan 8.210 nan 0.000 0.475 20 G N 4.965 113.587 108.800 -0.296 0.000 2.612 20 G HA2 0.623 4.583 3.960 -0.000 0.000 0.298 20 G HA3 0.623 4.583 3.960 -0.000 0.000 0.298 20 G C -1.756 173.169 174.900 0.043 0.000 1.336 20 G CA -0.424 44.629 45.100 -0.079 0.000 0.953 20 G HN 0.518 nan 8.290 nan 0.000 0.482 21 Q N -0.089 119.777 119.800 0.110 0.000 2.315 21 Q HA 0.506 4.846 4.340 -0.000 0.000 0.273 21 Q C -2.330 173.808 176.000 0.230 0.000 1.053 21 Q CA -0.898 54.985 55.803 0.134 0.000 0.817 21 Q CB 2.820 31.593 28.738 0.059 0.000 1.326 21 Q HN 0.606 nan 8.270 nan 0.000 0.423 22 Y N 2.709 123.087 120.300 0.129 0.000 2.329 22 Y HA 0.529 5.079 4.550 -0.000 0.000 0.328 22 Y C -1.169 174.791 175.900 0.099 0.000 0.992 22 Y CA -0.096 58.085 58.100 0.135 0.000 1.151 22 Y CB 1.613 40.177 38.460 0.173 0.000 1.150 22 Y HN 0.679 nan 8.280 nan 0.000 0.450 23 T N 1.830 116.154 114.554 -0.384 0.000 2.865 23 T HA 0.640 4.990 4.350 -0.000 0.000 0.294 23 T C -1.529 172.875 174.700 -0.494 0.000 1.119 23 T CA -0.739 61.127 62.100 -0.390 0.000 1.007 23 T CB 1.829 70.554 68.868 -0.239 0.000 1.225 23 T HN 0.268 nan 8.240 nan 0.000 0.515 24 F N 0.660 120.002 119.950 -1.014 0.000 2.493 24 F HA 0.600 5.127 4.527 -0.000 0.000 0.329 24 F C 0.257 175.801 175.800 -0.427 0.000 1.126 24 F CA -1.156 56.345 58.000 -0.832 0.000 0.937 24 F CB 2.055 40.276 39.000 -1.298 0.000 1.146 24 F HN 0.688 nan 8.300 nan 0.000 0.442 25 E N 3.175 123.321 120.200 -0.089 0.000 2.238 25 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 25 E C -1.753 174.949 176.600 0.170 0.000 0.887 25 E CA -0.850 55.598 56.400 0.081 0.000 0.769 25 E CB 2.893 32.649 29.700 0.093 0.000 1.187 25 E HN 0.387 nan 8.360 nan 0.000 0.416 26 F N 2.488 122.513 119.950 0.125 0.000 2.536 26 F HA 0.223 4.750 4.527 -0.000 0.000 0.322 26 F C -0.609 175.283 175.800 0.153 0.000 1.144 26 F CA -0.696 57.381 58.000 0.128 0.000 0.924 26 F CB 1.048 40.147 39.000 0.164 0.000 1.181 26 F HN 0.418 nan 8.300 nan 0.000 0.438 27 D N 4.425 124.503 120.400 -0.538 0.000 2.751 27 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 27 D C 1.183 177.459 176.300 -0.042 0.000 1.149 27 D CA 1.944 55.769 54.000 -0.291 0.000 0.682 27 D CB -1.114 39.570 40.800 -0.193 0.000 1.068 27 D HN 1.260 nan 8.370 nan 0.000 0.429 28 G N -1.091 107.717 108.800 0.013 0.000 2.176 28 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 28 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 28 G C -0.076 174.930 174.900 0.175 0.000 0.979 28 G CA 0.369 45.520 45.100 0.086 0.000 0.641 28 G HN 0.473 nan 8.290 nan 0.000 0.530 29 D N 0.220 120.767 120.400 0.246 0.000 2.228 29 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 29 D C 0.097 176.665 176.300 0.446 0.000 0.995 29 D CA -0.467 53.742 54.000 0.350 0.000 0.903 29 D CB 1.390 42.358 40.800 0.280 0.000 1.205 29 D HN 0.358 nan 8.370 nan 0.000 0.459 30 E N 1.683 122.196 120.200 0.522 0.000 2.129 30 E HA 0.090 4.440 4.350 -0.000 0.000 0.283 30 E C 0.681 177.431 176.600 0.249 0.000 1.080 30 E CA -0.235 56.352 56.400 0.313 0.000 0.867 30 E CB 0.438 30.278 29.700 0.234 0.000 1.056 30 E HN 0.382 nan 8.360 nan 0.000 0.404 31 L N 5.096 126.428 121.223 0.182 0.000 2.044 31 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 31 L C 0.418 177.409 176.870 0.201 0.000 1.075 31 L CA 0.880 55.897 54.840 0.295 0.000 0.747 31 L CB -0.128 42.116 42.059 0.309 0.000 0.903 31 L HN 0.593 nan 8.230 nan 0.000 0.435 32 F N -2.946 116.929 119.950 -0.126 0.000 2.978 32 F HA 0.473 5.000 4.527 -0.000 0.000 0.324 32 F C -1.288 174.386 175.800 -0.210 0.000 1.157 32 F CA -2.013 55.775 58.000 -0.354 0.000 0.879 32 F CB 0.780 39.148 39.000 -1.053 0.000 1.364 32 F HN -0.066 nan 8.300 nan 0.000 0.465 33 Y N -0.695 119.691 120.300 0.143 0.000 2.562 33 Y HA 0.835 5.385 4.550 -0.000 0.000 0.345 33 Y C -2.005 174.020 175.900 0.208 0.000 1.045 33 Y CA -2.014 56.149 58.100 0.105 0.000 1.028 33 Y CB 1.363 39.830 38.460 0.012 0.000 1.297 33 Y HN 0.581 nan 8.280 nan 0.000 0.463 34 V N 2.750 122.879 119.914 0.358 0.000 2.370 34 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 34 V C -0.414 175.854 176.094 0.290 0.000 1.029 34 V CA -0.607 61.816 62.300 0.206 0.000 0.870 34 V CB 1.182 33.169 31.823 0.273 0.000 0.984 34 V HN 0.834 nan 8.190 nan 0.000 0.451 35 D N 4.426 124.929 120.400 0.171 0.000 2.342 35 D HA 0.132 4.772 4.640 -0.000 0.000 0.260 35 D C 1.108 177.500 176.300 0.153 0.000 1.278 35 D CA 0.086 54.236 54.000 0.248 0.000 0.910 35 D CB 1.085 41.996 40.800 0.185 0.000 1.079 35 D HN 0.476 nan 8.370 nan 0.000 0.496 36 L N 2.827 124.145 121.223 0.160 0.000 2.131 36 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 36 L C 1.601 178.522 176.870 0.085 0.000 1.092 36 L CA 0.791 55.701 54.840 0.117 0.000 0.759 36 L CB -0.150 41.986 42.059 0.128 0.000 0.903 36 L HN 0.321 nan 8.230 nan 0.000 0.435 37 D N 0.358 120.809 120.400 0.084 0.000 2.144 37 D HA -0.092 4.548 4.640 -0.000 0.000 0.207 37 D C 2.097 178.429 176.300 0.054 0.000 0.970 37 D CA 1.093 55.131 54.000 0.063 0.000 0.853 37 D CB 0.009 40.844 40.800 0.058 0.000 1.007 37 D HN 0.256 nan 8.370 nan 0.000 0.469 38 K N 0.433 120.870 120.400 0.061 0.000 2.366 38 K HA 0.036 4.355 4.320 -0.000 0.000 0.198 38 K C -0.036 176.584 176.600 0.033 0.000 1.044 38 K CA 0.127 56.441 56.287 0.046 0.000 0.973 38 K CB 0.266 32.797 32.500 0.052 0.000 0.767 38 K HN -0.010 nan 8.250 nan 0.000 0.475 39 K N 1.547 121.970 120.400 0.039 0.000 3.585 39 K HA -0.190 4.130 4.320 -0.000 0.000 0.275 39 K C -1.236 175.366 176.600 0.002 0.000 1.026 39 K CA 0.636 56.936 56.287 0.021 0.000 0.800 39 K CB -1.294 31.212 32.500 0.010 0.000 1.401 39 K HN 0.314 nan 8.250 nan 0.000 0.453 40 E N -0.599 119.599 120.200 -0.004 0.000 2.408 40 E HA 0.294 4.644 4.350 -0.000 0.000 0.275 40 E C -0.911 175.626 176.600 -0.104 0.000 0.935 40 E CA -1.016 55.360 56.400 -0.039 0.000 0.775 40 E CB 1.947 31.631 29.700 -0.027 0.000 1.277 40 E HN 0.061 nan 8.360 nan 0.000 0.455 41 T N 1.278 115.731 114.554 -0.170 0.000 2.733 41 T HA 0.280 4.630 4.350 -0.000 0.000 0.294 41 T C -0.457 173.996 174.700 -0.412 0.000 0.956 41 T CA -0.457 61.398 62.100 -0.407 0.000 0.987 41 T CB 0.472 68.985 68.868 -0.591 0.000 0.920 41 T HN 0.084 nan 8.240 nan 0.000 0.470 42 V N 4.736 124.316 119.914 -0.556 0.000 2.311 42 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 42 V C -0.559 175.360 176.094 -0.291 0.000 1.022 42 V CA -1.128 60.907 62.300 -0.443 0.000 0.830 42 V CB 0.188 31.561 31.823 -0.750 0.000 1.012 42 V HN 0.834 nan 8.190 nan 0.000 0.452 43 W N 4.418 125.690 121.300 -0.047 0.000 2.287 43 W HA 0.382 5.042 4.660 -0.000 0.000 0.313 43 W C 1.388 177.934 176.519 0.046 0.000 1.267 43 W CA -0.457 56.931 57.345 0.072 0.000 1.201 43 W CB 1.032 30.534 29.460 0.070 0.000 1.196 43 W HN 0.515 nan 8.180 nan 0.000 0.536 44 M N 2.246 122.024 119.600 0.296 0.000 2.132 44 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 44 M C 0.345 176.663 176.300 0.031 0.000 1.065 44 M CA 1.727 57.130 55.300 0.172 0.000 1.122 44 M CB -0.012 32.702 32.600 0.190 0.000 1.365 44 M HN 0.280 nan 8.290 nan 0.000 0.411 45 L N 1.092 122.280 121.223 -0.057 0.000 2.287 45 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 45 L C -1.934 174.862 176.870 -0.124 0.000 1.055 45 L CA -1.749 52.935 54.840 -0.260 0.000 0.863 45 L CB 0.295 41.881 42.059 -0.788 0.000 1.245 45 L HN 0.013 nan 8.230 nan 0.000 0.432 46 P HA -0.233 nan 4.420 nan 0.000 0.218 46 P C 1.340 178.608 177.300 -0.054 0.000 1.146 46 P CA 1.086 64.179 63.100 -0.012 0.000 0.820 46 P CB 0.174 31.863 31.700 -0.018 0.000 0.778 47 E N -1.079 119.099 120.200 -0.037 0.000 2.150 47 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 47 E C 1.632 178.274 176.600 0.069 0.000 0.985 47 E CA 1.164 57.573 56.400 0.016 0.000 0.814 47 E CB -1.280 28.456 29.700 0.059 0.000 0.752 47 E HN 0.198 nan 8.360 nan 0.000 0.466 48 F N 2.255 122.060 119.950 -0.242 0.000 2.202 48 F HA 0.005 4.532 4.527 -0.000 0.000 0.301 48 F C 2.641 177.966 175.800 -0.792 0.000 1.082 48 F CA 0.603 58.355 58.000 -0.413 0.000 1.313 48 F CB -1.120 37.688 39.000 -0.321 0.000 1.024 48 F HN 0.110 nan 8.300 nan 0.000 0.495 49 A N -1.150 121.222 122.820 -0.746 0.000 2.216 49 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 49 A C 1.974 179.314 177.584 -0.408 0.000 1.160 49 A CA 1.071 52.558 52.037 -0.917 0.000 0.725 49 A CB -0.545 18.072 19.000 -0.639 0.000 0.784 49 A HN 0.329 nan 8.150 nan 0.000 0.472 50 Q N -1.114 118.521 119.800 -0.275 0.000 2.376 50 Q HA 0.300 4.640 4.340 -0.000 0.000 0.206 50 Q C 1.487 177.390 176.000 -0.161 0.000 0.921 50 Q CA 0.790 56.494 55.803 -0.165 0.000 0.911 50 Q CB 0.075 28.750 28.738 -0.105 0.000 1.032 50 Q HN 0.666 nan 8.270 nan 0.000 0.510 51 L N -0.265 120.830 121.223 -0.214 0.000 2.638 51 L HA 0.324 4.664 4.340 -0.000 0.000 0.232 51 L C 0.272 177.023 176.870 -0.200 0.000 1.099 51 L CA -0.085 54.638 54.840 -0.195 0.000 0.883 51 L CB 0.389 42.314 42.059 -0.222 0.000 1.136 51 L HN -0.002 nan 8.230 nan 0.000 0.492 52 R N 0.705 121.049 120.500 -0.261 0.000 2.710 52 R HA 0.723 5.063 4.340 -0.000 0.000 0.270 52 R C -1.252 174.978 176.300 -0.116 0.000 1.021 52 R CA -0.933 55.075 56.100 -0.153 0.000 0.889 52 R CB 1.825 32.058 30.300 -0.111 0.000 1.243 52 R HN -0.031 nan 8.270 nan 0.000 0.464 53 R N 0.695 121.265 120.500 0.116 0.000 2.707 53 R HA 0.605 4.945 4.340 -0.000 0.000 0.272 53 R C -1.854 174.633 176.300 0.311 0.000 1.011 53 R CA -0.902 55.339 56.100 0.235 0.000 0.893 53 R CB 1.852 32.201 30.300 0.081 0.000 1.233 53 R HN 0.539 nan 8.270 nan 0.000 0.464 54 F N 1.290 121.265 119.950 0.041 0.000 2.547 54 F HA 0.375 4.902 4.527 -0.000 0.000 0.316 54 F C -0.802 174.892 175.800 -0.177 0.000 1.121 54 F CA -0.810 57.096 58.000 -0.155 0.000 0.911 54 F CB 2.218 40.874 39.000 -0.572 0.000 1.179 54 F HN 0.503 nan 8.300 nan 0.000 0.443 55 E N 7.812 127.557 120.200 -0.759 0.000 2.129 55 E HA 0.158 4.508 4.350 -0.000 0.000 0.283 55 E C -1.800 174.414 176.600 -0.642 0.000 1.080 55 E CA -2.036 54.042 56.400 -0.537 0.000 0.867 55 E CB 0.932 30.378 29.700 -0.423 0.000 1.056 55 E HN 0.420 nan 8.360 nan 0.000 0.404 56 P HA -0.232 nan 4.420 nan 0.000 0.217 56 P C 0.959 178.200 177.300 -0.099 0.000 1.148 56 P CA 1.289 64.356 63.100 -0.055 0.000 0.828 56 P CB 0.468 32.147 31.700 -0.035 0.000 0.783 57 Q N -0.316 119.387 119.800 -0.162 0.000 2.152 57 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 57 Q C 2.570 178.482 176.000 -0.147 0.000 0.985 57 Q CA 1.836 57.560 55.803 -0.132 0.000 0.863 57 Q CB -1.068 27.594 28.738 -0.128 0.000 0.904 57 Q HN 0.334 nan 8.270 nan 0.000 0.422 58 G N 0.185 108.852 108.800 -0.223 0.000 2.442 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G C 1.282 176.080 174.900 -0.170 0.000 1.141 58 G CA 0.821 45.843 45.100 -0.128 0.000 0.763 58 G HN 0.482 nan 8.290 nan 0.000 0.554 59 G N 1.040 109.690 108.800 -0.249 0.000 2.414 59 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 59 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 59 G C 1.808 176.479 174.900 -0.382 0.000 1.188 59 G CA 0.799 45.403 45.100 -0.826 0.000 0.783 59 G HN 0.414 nan 8.290 nan 0.000 0.537 60 L N 0.083 121.215 121.223 -0.150 0.000 1.990 60 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 60 L C 2.948 179.785 176.870 -0.055 0.000 1.072 60 L CA 1.935 56.740 54.840 -0.057 0.000 0.755 60 L CB -0.786 41.253 42.059 -0.035 0.000 0.889 60 L HN 0.300 nan 8.230 nan 0.000 0.432 61 Q N 0.660 120.417 119.800 -0.072 0.000 2.061 61 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 61 Q C 2.011 177.996 176.000 -0.024 0.000 0.984 61 Q CA 2.197 57.972 55.803 -0.046 0.000 0.846 61 Q CB -0.059 28.654 28.738 -0.043 0.000 0.902 61 Q HN 0.369 nan 8.270 nan 0.000 0.421 62 N N -0.517 118.167 118.700 -0.026 0.000 2.223 62 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 62 N C 1.328 176.893 175.510 0.093 0.000 1.016 62 N CA 1.052 54.142 53.050 0.068 0.000 0.863 62 N CB -0.003 38.592 38.487 0.180 0.000 0.983 62 N HN 0.286 nan 8.380 nan 0.000 0.429 63 I N 0.511 121.124 120.570 0.071 0.000 2.202 63 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 63 I C 2.176 178.275 176.117 -0.030 0.000 1.091 63 I CA 0.826 62.193 61.300 0.111 0.000 1.368 63 I CB -1.475 36.628 38.000 0.172 0.000 1.058 63 I HN 0.080 nan 8.210 nan 0.000 0.410 64 A N 0.423 123.218 122.820 -0.042 0.000 1.948 64 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 64 A C 2.380 179.912 177.584 -0.086 0.000 1.177 64 A CA 2.581 54.566 52.037 -0.088 0.000 0.636 64 A CB -1.077 17.893 19.000 -0.051 0.000 0.815 64 A HN 0.445 nan 8.150 nan 0.000 0.449 65 T N -0.641 113.890 114.554 -0.039 0.000 2.904 65 T HA 0.056 4.405 4.350 -0.000 0.000 0.267 65 T C 1.948 176.662 174.700 0.023 0.000 1.059 65 T CA 1.108 63.206 62.100 -0.003 0.000 1.137 65 T CB -0.447 68.426 68.868 0.009 0.000 0.879 65 T HN 0.586 nan 8.240 nan 0.000 0.467 66 G N 1.688 110.486 108.800 -0.004 0.000 2.421 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 66 G C 1.477 176.307 174.900 -0.117 0.000 1.171 66 G CA 1.006 46.115 45.100 0.016 0.000 0.775 66 G HN 0.449 nan 8.290 nan 0.000 0.543 67 K N -0.158 119.966 120.400 -0.461 0.000 1.991 67 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 67 K C 2.216 178.689 176.600 -0.211 0.000 1.049 67 K CA 1.892 57.751 56.287 -0.713 0.000 0.932 67 K CB -0.430 31.530 32.500 -0.901 0.000 0.717 67 K HN 0.471 nan 8.250 nan 0.000 0.441 68 H N 0.491 119.447 119.070 -0.190 0.000 2.319 68 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 68 H C 1.601 176.898 175.328 -0.052 0.000 1.097 68 H CA 2.468 58.460 56.048 -0.094 0.000 1.285 68 H CB -0.045 29.675 29.762 -0.070 0.000 1.368 68 H HN 0.333 nan 8.280 nan 0.000 0.495 69 N N 0.025 118.753 118.700 0.048 0.000 2.459 69 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 69 N C 1.776 177.274 175.510 -0.020 0.000 1.046 69 N CA 0.730 53.789 53.050 0.015 0.000 0.904 69 N CB -0.226 38.309 38.487 0.079 0.000 0.964 69 N HN 0.351 nan 8.380 nan 0.000 0.444 70 L N 1.505 122.721 121.223 -0.013 0.000 2.044 70 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 70 L C 1.744 178.608 176.870 -0.010 0.000 1.075 70 L CA 1.643 56.499 54.840 0.027 0.000 0.747 70 L CB -0.560 41.562 42.059 0.104 0.000 0.903 70 L HN 0.097 nan 8.230 nan 0.000 0.435 71 E N -0.138 120.026 120.200 -0.059 0.000 2.038 71 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 71 E C 2.268 178.817 176.600 -0.086 0.000 1.000 71 E CA 1.906 58.262 56.400 -0.073 0.000 0.803 71 E CB -0.379 29.250 29.700 -0.119 0.000 0.750 71 E HN 0.532 nan 8.360 nan 0.000 0.448 72 I N 1.046 121.530 120.570 -0.143 0.000 2.208 72 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 72 I C 2.320 178.405 176.117 -0.052 0.000 1.097 72 I CA 0.809 62.041 61.300 -0.114 0.000 1.363 72 I CB -0.201 37.707 38.000 -0.153 0.000 1.051 72 I HN 0.177 nan 8.210 nan 0.000 0.413 73 L N 0.088 121.291 121.223 -0.033 0.000 2.179 73 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 73 L C 2.580 179.450 176.870 -0.001 0.000 1.096 73 L CA 1.744 56.579 54.840 -0.008 0.000 0.779 73 L CB -1.429 40.634 42.059 0.007 0.000 0.922 73 L HN 0.280 nan 8.230 nan 0.000 0.443 74 T N -0.071 114.482 114.554 -0.001 0.000 2.708 74 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 74 T C 1.941 176.639 174.700 -0.003 0.000 1.037 74 T CA 1.310 63.414 62.100 0.006 0.000 1.146 74 T CB 0.019 68.892 68.868 0.008 0.000 0.865 74 T HN 0.278 nan 8.240 nan 0.000 0.435 75 K N 0.814 121.206 120.400 -0.014 0.000 2.057 75 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 75 K C 2.575 179.169 176.600 -0.010 0.000 1.049 75 K CA 1.040 57.318 56.287 -0.015 0.000 0.931 75 K CB -0.133 32.352 32.500 -0.024 0.000 0.714 75 K HN 0.210 nan 8.250 nan 0.000 0.440 76 R N 0.629 121.123 120.500 -0.010 0.000 2.127 76 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 76 R C 2.276 178.575 176.300 -0.001 0.000 1.134 76 R CA 1.724 57.820 56.100 -0.006 0.000 0.975 76 R CB -0.236 30.061 30.300 -0.006 0.000 0.865 76 R HN 0.276 nan 8.270 nan 0.000 0.447 77 S N -0.061 115.640 115.700 0.002 0.000 2.548 77 S HA 0.047 4.517 4.470 -0.000 0.000 0.215 77 S C 0.241 174.844 174.600 0.005 0.000 0.976 77 S CA -0.299 57.905 58.200 0.006 0.000 0.908 77 S CB 0.139 63.347 63.200 0.013 0.000 0.781 77 S HN 0.247 nan 8.310 nan 0.000 0.519 78 N N 1.190 119.890 118.700 0.001 0.000 2.806 78 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 78 N C -0.471 175.039 175.510 0.001 0.000 1.081 78 N CA 0.853 53.903 53.050 -0.001 0.000 0.680 78 N CB -2.159 36.328 38.487 -0.000 0.000 0.941 78 N HN 0.465 nan 8.380 nan 0.000 0.554 79 S N -1.632 114.069 115.700 0.001 0.000 3.550 79 S HA -0.202 4.268 4.470 -0.000 0.000 0.372 79 S C 0.258 174.862 174.600 0.007 0.000 0.966 79 S CA 1.307 59.509 58.200 0.002 0.000 1.229 79 S CB -1.037 62.160 63.200 -0.004 0.000 0.917 79 S HN 0.487 nan 8.310 nan 0.000 0.496 80 T N 3.456 118.019 114.554 0.015 0.000 2.738 80 T HA 0.381 4.731 4.350 -0.000 0.000 0.293 80 T C -1.350 173.371 174.700 0.035 0.000 0.913 80 T CA -0.813 61.301 62.100 0.024 0.000 1.103 80 T CB 0.415 69.301 68.868 0.030 0.000 0.880 80 T HN 0.197 nan 8.240 nan 0.000 0.526 81 P HA 0.445 nan 4.420 nan 0.000 0.274 81 P C -0.666 176.679 177.300 0.075 0.000 1.246 81 P CA -0.739 62.378 63.100 0.029 0.000 0.795 81 P CB 0.448 32.146 31.700 -0.004 0.000 1.006 82 A N 1.232 124.109 122.820 0.095 0.000 2.440 82 A HA 0.350 4.670 4.320 -0.000 0.000 0.251 82 A C 0.281 177.982 177.584 0.196 0.000 1.089 82 A CA 0.076 52.233 52.037 0.199 0.000 0.779 82 A CB -0.551 18.519 19.000 0.116 0.000 1.022 82 A HN 0.522 nan 8.150 nan 0.000 0.492 83 T N 3.383 118.111 114.554 0.289 0.000 2.832 83 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 83 T C 0.264 175.150 174.700 0.310 0.000 0.968 83 T CA -0.230 62.009 62.100 0.232 0.000 1.107 83 T CB 0.072 69.056 68.868 0.194 0.000 0.916 83 T HN 0.641 nan 8.240 nan 0.000 0.517 84 N N 3.710 122.547 118.700 0.229 0.000 2.488 84 N HA 0.196 4.936 4.740 -0.000 0.000 0.274 84 N C 0.145 175.830 175.510 0.293 0.000 1.111 84 N CA -0.213 53.000 53.050 0.272 0.000 0.974 84 N CB 0.768 39.385 38.487 0.218 0.000 1.089 84 N HN 0.538 nan 8.380 nan 0.000 0.465 85 E N 0.265 120.691 120.200 0.377 0.000 2.232 85 E HA 0.537 4.887 4.350 -0.000 0.000 0.264 85 E C -0.578 176.164 176.600 0.237 0.000 0.973 85 E CA -0.965 55.593 56.400 0.264 0.000 0.849 85 E CB 1.613 31.460 29.700 0.246 0.000 1.198 85 E HN 0.521 nan 8.360 nan 0.000 0.407 86 A N 2.584 125.479 122.820 0.125 0.000 2.260 86 A HA 0.499 4.819 4.320 -0.000 0.000 0.312 86 A C -2.300 175.269 177.584 -0.026 0.000 1.321 86 A CA -1.463 50.621 52.037 0.079 0.000 0.928 86 A CB -0.024 19.015 19.000 0.066 0.000 1.158 86 A HN 0.196 nan 8.150 nan 0.000 0.542 87 P HA 0.196 nan 4.420 nan 0.000 0.271 87 P C -0.735 176.501 177.300 -0.106 0.000 1.218 87 P CA 0.108 63.093 63.100 -0.192 0.000 0.780 87 P CB 0.508 32.022 31.700 -0.310 0.000 0.901 88 Q N 1.058 120.797 119.800 -0.102 0.000 2.325 88 Q HA 0.669 5.009 4.340 -0.000 0.000 0.270 88 Q C -0.867 175.078 176.000 -0.092 0.000 1.020 88 Q CA -0.825 54.939 55.803 -0.065 0.000 0.785 88 Q CB 2.441 31.163 28.738 -0.026 0.000 1.259 88 Q HN 0.448 nan 8.270 nan 0.000 0.452 89 A N 2.103 124.880 122.820 -0.073 0.000 2.312 89 A HA 0.821 5.141 4.320 -0.000 0.000 0.328 89 A C -0.444 177.152 177.584 0.020 0.000 1.158 89 A CA -0.347 51.643 52.037 -0.078 0.000 0.821 89 A CB 1.301 20.220 19.000 -0.134 0.000 1.170 89 A HN 0.573 nan 8.150 nan 0.000 0.490 90 T N 1.141 115.761 114.554 0.111 0.000 2.921 90 T HA 0.530 4.880 4.350 -0.000 0.000 0.297 90 T C -0.859 173.959 174.700 0.196 0.000 1.013 90 T CA -0.318 61.910 62.100 0.212 0.000 0.990 90 T CB 1.389 70.463 68.868 0.343 0.000 1.023 90 T HN 0.511 nan 8.240 nan 0.000 0.447 91 V N 4.784 124.797 119.914 0.166 0.000 2.459 91 V HA 0.860 4.979 4.120 -0.000 0.000 0.295 91 V C -0.756 175.369 176.094 0.051 0.000 1.029 91 V CA -0.867 61.440 62.300 0.012 0.000 0.874 91 V CB 0.772 32.609 31.823 0.024 0.000 0.985 91 V HN 0.898 nan 8.190 nan 0.000 0.438 92 F N 3.840 123.661 119.950 -0.215 0.000 2.678 92 F HA 0.857 5.384 4.527 -0.000 0.000 0.308 92 F C -3.187 172.419 175.800 -0.322 0.000 1.118 92 F CA -2.592 55.273 58.000 -0.225 0.000 0.959 92 F CB 1.705 40.669 39.000 -0.060 0.000 1.305 92 F HN 0.308 nan 8.300 nan 0.000 0.443 93 P HA 0.195 nan 4.420 nan 0.000 0.282 93 P C -0.339 177.022 177.300 0.102 0.000 1.249 93 P CA -0.366 62.669 63.100 -0.108 0.000 0.806 93 P CB 2.555 34.278 31.700 0.038 0.000 0.984 94 K N 1.524 121.956 120.400 0.052 0.000 2.001 94 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 94 K C 0.540 177.196 176.600 0.093 0.000 1.048 94 K CA 1.168 57.517 56.287 0.104 0.000 0.932 94 K CB -0.010 32.526 32.500 0.059 0.000 0.715 94 K HN 0.434 nan 8.250 nan 0.000 0.437 95 S N 0.894 116.628 115.700 0.056 0.000 2.704 95 S HA 0.429 4.899 4.470 -0.000 0.000 0.305 95 S C -2.676 171.961 174.600 0.063 0.000 1.107 95 S CA -1.458 56.766 58.200 0.041 0.000 0.993 95 S CB 1.726 64.926 63.200 0.000 0.000 1.110 95 S HN 0.053 nan 8.310 nan 0.000 0.534 96 P HA 0.155 nan 4.420 nan 0.000 0.268 96 P C -1.042 176.303 177.300 0.075 0.000 1.204 96 P CA -0.284 62.860 63.100 0.073 0.000 0.768 96 P CB 0.244 31.973 31.700 0.048 0.000 0.842 97 V N 5.421 125.413 119.914 0.130 0.000 2.479 97 V HA 0.073 4.192 4.120 -0.000 0.000 0.281 97 V C 0.430 176.571 176.094 0.079 0.000 1.031 97 V CA 0.580 62.967 62.300 0.144 0.000 1.038 97 V CB -0.610 31.380 31.823 0.277 0.000 0.981 97 V HN 0.347 nan 8.190 nan 0.000 0.478 98 L N 5.883 127.124 121.223 0.029 0.000 2.439 98 L HA 0.418 4.757 4.340 -0.000 0.000 0.270 98 L C -0.453 176.415 176.870 -0.004 0.000 0.972 98 L CA -1.001 53.846 54.840 0.012 0.000 0.836 98 L CB 1.915 43.971 42.059 -0.006 0.000 1.255 98 L HN 0.492 nan 8.230 nan 0.000 0.404 99 L N 4.051 125.283 121.223 0.015 0.000 2.667 99 L HA 0.214 4.554 4.340 -0.000 0.000 0.278 99 L C 1.205 178.070 176.870 -0.009 0.000 1.217 99 L CA 1.928 56.776 54.840 0.014 0.000 0.935 99 L CB 0.156 42.227 42.059 0.021 0.000 1.193 99 L HN 0.914 nan 8.230 nan 0.000 0.493 100 G N 2.313 111.101 108.800 -0.020 0.000 2.267 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 100 G C 0.334 175.197 174.900 -0.061 0.000 0.998 100 G CA 0.264 45.344 45.100 -0.032 0.000 0.620 100 G HN 0.708 nan 8.290 nan 0.000 0.529 101 Q N 1.392 121.144 119.800 -0.080 0.000 2.294 101 Q HA 0.396 4.736 4.340 -0.000 0.000 0.257 101 Q C -2.362 173.536 176.000 -0.171 0.000 0.955 101 Q CA -1.679 54.065 55.803 -0.099 0.000 0.936 101 Q CB 1.143 29.834 28.738 -0.077 0.000 1.188 101 Q HN 0.256 nan 8.270 nan 0.000 0.420 102 P HA 0.002 nan 4.420 nan 0.000 0.264 102 P C -0.178 176.967 177.300 -0.259 0.000 1.183 102 P CA 0.402 63.379 63.100 -0.206 0.000 0.763 102 P CB 0.666 32.290 31.700 -0.127 0.000 0.807 103 N N 0.842 119.300 118.700 -0.404 0.000 3.316 103 N HA 0.519 5.259 4.740 -0.000 0.000 0.300 103 N C -1.510 173.888 175.510 -0.187 0.000 1.567 103 N CA -0.395 52.441 53.050 -0.357 0.000 0.821 103 N CB 1.722 39.859 38.487 -0.584 0.000 1.748 103 N HN 0.116 nan 8.380 nan 0.000 0.603 104 T N 0.818 115.382 114.554 0.017 0.000 2.991 104 T HA 0.440 4.790 4.350 -0.000 0.000 0.303 104 T C -0.668 174.042 174.700 0.016 0.000 1.015 104 T CA -0.486 61.658 62.100 0.073 0.000 1.007 104 T CB 1.090 69.967 68.868 0.016 0.000 1.034 104 T HN 0.238 nan 8.240 nan 0.000 0.446 105 L N 3.689 124.714 121.223 -0.330 0.000 2.312 105 L HA 0.615 4.955 4.340 -0.000 0.000 0.281 105 L C -0.702 175.837 176.870 -0.551 0.000 1.070 105 L CA -0.825 53.556 54.840 -0.765 0.000 0.805 105 L CB 0.932 42.100 42.059 -1.485 0.000 1.174 105 L HN 0.584 nan 8.230 nan 0.000 0.434 106 I N 2.964 123.198 120.570 -0.560 0.000 2.433 106 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 106 I C -0.553 175.292 176.117 -0.453 0.000 1.001 106 I CA -0.395 60.566 61.300 -0.565 0.000 1.119 106 I CB 2.014 39.452 38.000 -0.936 0.000 1.289 106 I HN 0.497 nan 8.210 nan 0.000 0.438 107 c N 7.426 125.917 118.600 -0.181 0.000 2.271 107 c HA 0.489 5.059 4.570 -0.000 0.000 0.323 107 c C -0.424 173.568 174.090 -0.164 0.000 1.245 107 c CA -0.641 55.564 56.329 -0.205 0.000 1.548 107 c CB -0.442 41.796 42.510 -0.452 0.000 2.214 107 c HN 0.634 nan 8.230 nan 0.000 0.477 108 F N 7.192 127.033 119.950 -0.181 0.000 2.385 108 F HA 0.654 5.181 4.527 -0.000 0.000 0.360 108 F C -0.529 175.236 175.800 -0.059 0.000 1.122 108 F CA -0.512 57.444 58.000 -0.074 0.000 1.090 108 F CB 1.010 40.072 39.000 0.105 0.000 1.150 108 F HN 0.371 nan 8.300 nan 0.000 0.472 109 V N 6.115 125.667 119.914 -0.604 0.000 2.384 109 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 109 V C -0.508 175.201 176.094 -0.641 0.000 1.020 109 V CA -0.607 61.390 62.300 -0.505 0.000 0.850 109 V CB 1.216 32.858 31.823 -0.301 0.000 0.987 109 V HN 0.682 nan 8.190 nan 0.000 0.436 110 D N 3.239 123.315 120.400 -0.541 0.000 2.414 110 D HA 0.359 4.999 4.640 -0.000 0.000 0.241 110 D C 0.379 176.614 176.300 -0.108 0.000 1.008 110 D CA -0.516 53.290 54.000 -0.324 0.000 1.001 110 D CB 1.345 41.995 40.800 -0.250 0.000 1.277 110 D HN 0.565 nan 8.370 nan 0.000 0.538 111 N N 0.334 119.031 118.700 -0.004 0.000 2.738 111 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 111 N C -1.155 174.371 175.510 0.027 0.000 1.047 111 N CA 0.376 53.442 53.050 0.026 0.000 0.707 111 N CB -1.432 37.058 38.487 0.005 0.000 0.937 111 N HN 0.381 nan 8.380 nan 0.000 0.545 112 I N 0.453 121.072 120.570 0.081 0.000 2.342 112 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 112 I C -0.110 176.169 176.117 0.269 0.000 1.010 112 I CA -0.404 60.909 61.300 0.022 0.000 1.308 112 I CB 0.533 38.584 38.000 0.084 0.000 1.400 112 I HN 0.170 nan 8.210 nan 0.000 0.488 113 F N 9.032 128.998 119.950 0.026 0.000 2.688 113 F HA 0.314 4.841 4.527 -0.000 0.000 0.332 113 F C -2.664 173.304 175.800 0.281 0.000 1.131 113 F CA -1.198 56.899 58.000 0.162 0.000 1.113 113 F CB 1.749 40.853 39.000 0.173 0.000 1.359 113 F HN 0.211 nan 8.300 nan 0.000 0.551 114 P HA 0.218 nan 4.420 nan 0.000 0.274 114 P C -2.631 174.320 177.300 -0.580 0.000 1.256 114 P CA -1.328 61.209 63.100 -0.938 0.000 0.795 114 P CB 0.333 31.652 31.700 -0.634 0.000 1.038 115 P HA 0.062 nan 4.420 nan 0.000 0.237 115 P C -0.598 176.070 177.300 -1.053 0.000 1.701 115 P CA 0.431 62.662 63.100 -1.448 0.000 0.955 115 P CB -0.352 30.138 31.700 -2.016 0.000 1.937 116 V N 2.832 122.390 119.914 -0.593 0.000 2.623 116 V HA 0.547 4.666 4.120 -0.000 0.000 0.304 116 V C 0.014 175.927 176.094 -0.301 0.000 1.054 116 V CA -0.687 61.325 62.300 -0.479 0.000 0.882 116 V CB 2.649 33.942 31.823 -0.883 0.000 1.002 116 V HN 0.204 nan 8.190 nan 0.000 0.424 117 I N 3.519 124.020 120.570 -0.114 0.000 2.961 117 I HA 0.501 4.671 4.170 -0.000 0.000 0.303 117 I C -1.831 174.219 176.117 -0.111 0.000 1.505 117 I CA -0.505 60.755 61.300 -0.067 0.000 0.964 117 I CB 2.839 40.860 38.000 0.036 0.000 1.348 117 I HN 0.562 nan 8.210 nan 0.000 0.508 118 N N 5.506 124.134 118.700 -0.119 0.000 2.399 118 N HA 0.599 5.339 4.740 -0.000 0.000 0.284 118 N C -1.488 173.931 175.510 -0.152 0.000 1.025 118 N CA -0.223 52.752 53.050 -0.125 0.000 0.885 118 N CB 2.378 40.806 38.487 -0.099 0.000 1.339 118 N HN 0.372 nan 8.380 nan 0.000 0.487 119 I N 1.622 122.080 120.570 -0.188 0.000 2.410 119 I HA 0.344 4.513 4.170 -0.000 0.000 0.286 119 I C 0.169 176.126 176.117 -0.267 0.000 1.009 119 I CA -0.472 60.669 61.300 -0.265 0.000 1.111 119 I CB 1.783 39.600 38.000 -0.306 0.000 1.262 119 I HN 0.441 nan 8.210 nan 0.000 0.443 120 T N 0.306 114.671 114.554 -0.316 0.000 2.887 120 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 120 T C -1.330 173.141 174.700 -0.383 0.000 1.087 120 T CA -0.844 61.123 62.100 -0.222 0.000 1.009 120 T CB 1.620 70.446 68.868 -0.071 0.000 1.203 120 T HN 0.369 nan 8.240 nan 0.000 0.518 121 W N 0.139 121.432 121.300 -0.013 0.000 2.666 121 W HA 0.746 5.405 4.660 -0.000 0.000 0.334 121 W C -0.964 175.584 176.519 0.048 0.000 1.051 121 W CA -1.013 56.340 57.345 0.013 0.000 1.224 121 W CB 1.699 31.165 29.460 0.011 0.000 1.405 121 W HN 0.525 nan 8.180 nan 0.000 0.513 122 L N 3.342 124.761 121.223 0.327 0.000 2.356 122 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 122 L C -0.081 176.933 176.870 0.241 0.000 0.996 122 L CA -1.121 53.850 54.840 0.218 0.000 0.822 122 L CB 1.875 44.015 42.059 0.136 0.000 1.256 122 L HN 0.368 nan 8.230 nan 0.000 0.413 123 R N 4.039 124.618 120.500 0.131 0.000 2.360 123 R HA 0.295 4.635 4.340 -0.000 0.000 0.318 123 R C -0.574 175.679 176.300 -0.078 0.000 0.950 123 R CA -0.443 55.615 56.100 -0.071 0.000 0.837 123 R CB 0.726 31.012 30.300 -0.024 0.000 1.165 123 R HN 0.745 nan 8.270 nan 0.000 0.458 124 N N 2.746 121.374 118.700 -0.119 0.000 2.714 124 N HA -0.193 4.547 4.740 -0.000 0.000 0.253 124 N C -0.695 174.816 175.510 0.002 0.000 1.024 124 N CA 1.509 54.529 53.050 -0.048 0.000 0.726 124 N CB -1.195 37.257 38.487 -0.058 0.000 0.908 124 N HN 0.842 nan 8.380 nan 0.000 0.542 125 S N -2.894 112.826 115.700 0.033 0.000 3.358 125 S HA -0.238 4.232 4.470 -0.000 0.000 0.309 125 S C 0.129 174.752 174.600 0.039 0.000 1.247 125 S CA 1.236 59.462 58.200 0.042 0.000 0.961 125 S CB -0.418 62.798 63.200 0.027 0.000 1.074 125 S HN 0.507 nan 8.310 nan 0.000 0.625 126 K N 1.666 122.092 120.400 0.044 0.000 2.316 126 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 126 K C 0.236 176.879 176.600 0.072 0.000 0.934 126 K CA -0.369 55.946 56.287 0.047 0.000 0.802 126 K CB 1.843 34.364 32.500 0.036 0.000 1.171 126 K HN 0.344 nan 8.250 nan 0.000 0.426 127 S N 0.465 116.207 115.700 0.069 0.000 2.549 127 S HA 0.181 4.651 4.470 -0.000 0.000 0.286 127 S C 0.371 175.034 174.600 0.105 0.000 1.314 127 S CA -0.697 57.556 58.200 0.088 0.000 1.062 127 S CB 0.359 63.598 63.200 0.064 0.000 0.865 127 S HN 0.265 nan 8.310 nan 0.000 0.498 128 V N 3.550 123.555 119.914 0.151 0.000 2.532 128 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 128 V C 0.842 177.015 176.094 0.133 0.000 1.041 128 V CA -0.538 61.851 62.300 0.149 0.000 0.926 128 V CB 1.596 33.536 31.823 0.194 0.000 0.992 128 V HN 1.145 nan 8.190 nan 0.000 0.457 129 T N 0.539 115.153 114.554 0.100 0.000 3.182 129 T HA 0.108 4.458 4.350 -0.000 0.000 0.244 129 T C 0.314 175.062 174.700 0.080 0.000 0.981 129 T CA 0.037 62.188 62.100 0.086 0.000 1.182 129 T CB 0.195 69.102 68.868 0.064 0.000 1.043 129 T HN 0.774 nan 8.240 nan 0.000 0.424 130 D N 1.117 121.557 120.400 0.066 0.000 2.362 130 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 130 D C 1.119 177.446 176.300 0.045 0.000 1.132 130 D CA 0.549 54.581 54.000 0.055 0.000 0.907 130 D CB 0.711 41.538 40.800 0.045 0.000 1.195 130 D HN 0.524 nan 8.370 nan 0.000 0.429 131 G N 0.256 109.080 108.800 0.040 0.000 2.153 131 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 131 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 131 G C 0.019 174.933 174.900 0.023 0.000 0.994 131 G CA 0.155 45.266 45.100 0.019 0.000 0.698 131 G HN 0.459 nan 8.290 nan 0.000 0.521 132 V N 0.092 120.057 119.914 0.084 0.000 2.513 132 V HA 0.790 4.910 4.120 -0.000 0.000 0.299 132 V C -0.231 176.009 176.094 0.244 0.000 1.035 132 V CA -0.861 61.528 62.300 0.149 0.000 0.889 132 V CB 1.737 33.676 31.823 0.193 0.000 0.988 132 V HN 0.470 nan 8.190 nan 0.000 0.440 133 Y N 2.760 123.161 120.300 0.169 0.000 2.588 133 Y HA 0.730 5.280 4.550 -0.000 0.000 0.343 133 Y C -0.716 175.342 175.900 0.264 0.000 1.065 133 Y CA -0.795 57.413 58.100 0.180 0.000 1.038 133 Y CB 2.119 40.665 38.460 0.144 0.000 1.297 133 Y HN 0.699 nan 8.280 nan 0.000 0.467 134 E N 1.380 121.128 120.200 -0.752 0.000 2.383 134 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 134 E C -1.233 174.957 176.600 -0.683 0.000 0.918 134 E CA -0.819 55.285 56.400 -0.492 0.000 0.764 134 E CB 2.116 31.610 29.700 -0.344 0.000 1.252 134 E HN 0.783 nan 8.360 nan 0.000 0.449 135 T N -0.769 113.624 114.554 -0.269 0.000 2.852 135 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 135 T C 0.471 174.958 174.700 -0.354 0.000 0.993 135 T CA -0.638 61.381 62.100 -0.136 0.000 0.933 135 T CB 1.339 70.369 68.868 0.270 0.000 1.187 135 T HN 0.230 nan 8.240 nan 0.000 0.559 136 S N -0.609 114.849 115.700 -0.403 0.000 2.671 136 S HA 0.554 5.024 4.470 -0.000 0.000 0.272 136 S C -0.466 173.821 174.600 -0.521 0.000 1.174 136 S CA -0.668 57.232 58.200 -0.500 0.000 1.004 136 S CB -0.060 62.909 63.200 -0.386 0.000 1.077 136 S HN 0.532 nan 8.310 nan 0.000 0.553 137 F N 1.103 120.886 119.950 -0.278 0.000 2.427 137 F HA 0.395 4.922 4.527 -0.000 0.000 0.352 137 F C -0.061 175.684 175.800 -0.092 0.000 1.100 137 F CA -0.214 57.717 58.000 -0.115 0.000 1.191 137 F CB 0.173 39.044 39.000 -0.214 0.000 1.128 137 F HN 0.289 nan 8.300 nan 0.000 0.533 138 F N 2.070 122.080 119.950 0.099 0.000 2.425 138 F HA 0.506 5.033 4.527 -0.000 0.000 0.331 138 F C 0.163 175.862 175.800 -0.169 0.000 1.085 138 F CA -1.168 56.743 58.000 -0.149 0.000 1.028 138 F CB 1.182 39.804 39.000 -0.630 0.000 1.177 138 F HN 0.262 nan 8.300 nan 0.000 0.487 139 V N 0.785 120.714 119.914 0.025 0.000 2.881 139 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 139 V C -0.426 175.585 176.094 -0.137 0.000 1.070 139 V CA -0.623 61.567 62.300 -0.182 0.000 1.074 139 V CB 0.907 32.660 31.823 -0.117 0.000 1.012 139 V HN 0.709 nan 8.190 nan 0.000 0.482 140 N N 1.712 120.289 118.700 -0.206 0.000 2.328 140 N HA 0.431 5.171 4.740 -0.000 0.000 0.299 140 N C 0.700 176.069 175.510 -0.236 0.000 1.179 140 N CA -0.702 52.277 53.050 -0.118 0.000 0.793 140 N CB 1.922 40.362 38.487 -0.078 0.000 1.366 140 N HN 0.807 nan 8.380 nan 0.000 0.493 141 R N 0.384 120.752 120.500 -0.220 0.000 2.159 141 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 141 R C 0.032 175.937 176.300 -0.659 0.000 1.131 141 R CA 1.801 57.698 56.100 -0.338 0.000 0.982 141 R CB 0.018 30.195 30.300 -0.205 0.000 0.868 141 R HN 0.601 nan 8.270 nan 0.000 0.453 142 D N -1.792 118.287 120.400 -0.534 0.000 2.340 142 D HA -0.088 4.552 4.640 -0.000 0.000 0.217 142 D C -0.364 175.581 176.300 -0.590 0.000 1.081 142 D CA -0.233 53.421 54.000 -0.576 0.000 0.842 142 D CB -0.125 40.510 40.800 -0.275 0.000 0.934 142 D HN 0.325 nan 8.370 nan 0.000 0.511 143 Y N -0.786 119.382 120.300 -0.220 0.000 4.879 143 Y HA -0.290 4.259 4.550 -0.000 0.000 0.247 143 Y C 0.883 176.543 175.900 -0.400 0.000 0.985 143 Y CA 0.206 58.116 58.100 -0.316 0.000 2.000 143 Y CB -2.796 35.514 38.460 -0.250 0.000 1.519 143 Y HN 0.277 nan 8.280 nan 0.000 0.613 144 S N -0.682 114.881 115.700 -0.227 0.000 2.694 144 S HA 0.871 5.341 4.470 -0.000 0.000 0.278 144 S C -0.289 174.208 174.600 -0.171 0.000 1.152 144 S CA -0.539 57.658 58.200 -0.006 0.000 1.010 144 S CB 1.764 64.995 63.200 0.052 0.000 1.104 144 S HN 0.107 nan 8.310 nan 0.000 0.547 145 F N -0.239 119.793 119.950 0.137 0.000 2.631 145 F HA 0.574 5.101 4.527 -0.000 0.000 0.328 145 F C 0.480 176.368 175.800 0.146 0.000 1.067 145 F CA -0.729 57.344 58.000 0.123 0.000 0.969 145 F CB 1.693 40.790 39.000 0.162 0.000 1.332 145 F HN 0.849 nan 8.300 nan 0.000 0.490 146 H N -0.292 119.005 119.070 0.378 0.000 2.895 146 H HA 0.725 5.281 4.556 -0.000 0.000 0.373 146 H C -1.800 173.660 175.328 0.219 0.000 1.174 146 H CA -1.082 55.036 56.048 0.116 0.000 1.144 146 H CB 2.916 32.642 29.762 -0.060 0.000 1.793 146 H HN 0.642 nan 8.280 nan 0.000 0.551 147 K N 2.104 122.611 120.400 0.179 0.000 2.532 147 K HA 0.463 4.783 4.320 -0.000 0.000 0.265 147 K C -2.036 174.559 176.600 -0.009 0.000 0.948 147 K CA -0.750 55.585 56.287 0.081 0.000 0.842 147 K CB 2.492 34.833 32.500 -0.265 0.000 1.392 147 K HN 0.483 nan 8.250 nan 0.000 0.436 148 L N 1.161 122.397 121.223 0.021 0.000 2.386 148 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 148 L C -0.389 176.282 176.870 -0.333 0.000 0.993 148 L CA -0.474 54.282 54.840 -0.139 0.000 0.819 148 L CB 1.973 43.992 42.059 -0.067 0.000 1.294 148 L HN 0.517 nan 8.230 nan 0.000 0.414 149 S N 1.060 116.522 115.700 -0.396 0.000 2.532 149 S HA 0.786 5.256 4.470 -0.000 0.000 0.301 149 S C -1.456 172.985 174.600 -0.265 0.000 1.083 149 S CA -0.331 57.737 58.200 -0.220 0.000 1.025 149 S CB 0.680 63.834 63.200 -0.077 0.000 1.056 149 S HN 0.344 nan 8.310 nan 0.000 0.494 150 Y N 2.312 122.776 120.300 0.273 0.000 2.409 150 Y HA 0.671 5.221 4.550 -0.000 0.000 0.343 150 Y C -0.514 175.279 175.900 -0.177 0.000 0.973 150 Y CA -0.952 57.196 58.100 0.079 0.000 1.064 150 Y CB 1.724 40.262 38.460 0.130 0.000 1.207 150 Y HN 0.509 nan 8.280 nan 0.000 0.452 151 L N 4.034 124.948 121.223 -0.515 0.000 2.372 151 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 151 L C -0.180 176.455 176.870 -0.392 0.000 0.989 151 L CA -0.493 53.883 54.840 -0.774 0.000 0.841 151 L CB 1.270 42.224 42.059 -1.840 0.000 1.225 151 L HN 0.717 nan 8.230 nan 0.000 0.414 152 T N 2.091 116.553 114.554 -0.154 0.000 2.919 152 T HA 0.641 4.991 4.350 -0.000 0.000 0.302 152 T C -0.252 174.494 174.700 0.078 0.000 1.031 152 T CA -0.204 61.881 62.100 -0.025 0.000 1.127 152 T CB 0.595 69.443 68.868 -0.033 0.000 0.952 152 T HN 0.611 nan 8.240 nan 0.000 0.540 153 F N -0.226 119.601 119.950 -0.204 0.000 2.773 153 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 153 F C -2.199 173.565 175.800 -0.059 0.000 1.160 153 F CA -2.220 55.701 58.000 -0.131 0.000 0.920 153 F CB 0.885 39.724 39.000 -0.269 0.000 1.323 153 F HN 0.554 nan 8.300 nan 0.000 0.457 154 I N 2.605 123.078 120.570 -0.162 0.000 2.389 154 I HA 0.406 4.576 4.170 -0.000 0.000 0.288 154 I C -2.532 173.541 176.117 -0.073 0.000 0.999 154 I CA -2.092 59.058 61.300 -0.251 0.000 1.129 154 I CB 2.154 40.112 38.000 -0.071 0.000 1.288 154 I HN 0.337 nan 8.210 nan 0.000 0.444 155 P HA 0.079 nan 4.420 nan 0.000 0.267 155 P C -0.644 176.739 177.300 0.138 0.000 1.205 155 P CA 0.172 63.364 63.100 0.154 0.000 0.765 155 P CB 0.689 32.447 31.700 0.096 0.000 0.828 156 S N 0.920 116.736 115.700 0.192 0.000 2.688 156 S HA 0.349 4.819 4.470 -0.000 0.000 0.275 156 S C 0.335 174.993 174.600 0.098 0.000 1.175 156 S CA -0.658 57.612 58.200 0.116 0.000 0.818 156 S CB 1.261 64.525 63.200 0.107 0.000 1.157 156 S HN 0.244 nan 8.310 nan 0.000 0.482 157 D N 0.326 120.762 120.400 0.060 0.000 2.194 157 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 157 D C 0.463 176.781 176.300 0.030 0.000 0.964 157 D CA 1.065 55.088 54.000 0.038 0.000 0.846 157 D CB -0.010 40.806 40.800 0.026 0.000 0.962 157 D HN 0.540 nan 8.370 nan 0.000 0.490 158 D N 0.548 120.966 120.400 0.031 0.000 2.327 158 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 158 D C -0.000 176.296 176.300 -0.007 0.000 0.989 158 D CA 0.401 54.409 54.000 0.013 0.000 0.873 158 D CB 0.326 41.133 40.800 0.012 0.000 0.955 158 D HN 0.087 nan 8.370 nan 0.000 0.515 159 D N 1.132 121.533 120.400 0.003 0.000 2.277 159 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 159 D C 0.583 176.792 176.300 -0.153 0.000 1.134 159 D CA -0.163 53.775 54.000 -0.104 0.000 0.863 159 D CB 1.405 42.170 40.800 -0.058 0.000 1.143 159 D HN 0.202 nan 8.370 nan 0.000 0.458 160 I N -1.045 119.351 120.570 -0.290 0.000 2.740 160 I HA 0.635 4.805 4.170 -0.000 0.000 0.303 160 I C -1.217 174.675 176.117 -0.375 0.000 1.044 160 I CA -0.935 60.267 61.300 -0.163 0.000 1.064 160 I CB 1.730 39.781 38.000 0.085 0.000 1.249 160 I HN 0.089 nan 8.210 nan 0.000 0.433 161 Y N 0.856 121.158 120.300 0.004 0.000 2.605 161 Y HA 0.640 5.190 4.550 -0.000 0.000 0.343 161 Y C -0.834 175.114 175.900 0.081 0.000 1.036 161 Y CA -0.790 57.366 58.100 0.094 0.000 1.065 161 Y CB 1.946 40.488 38.460 0.138 0.000 1.288 161 Y HN 0.505 nan 8.280 nan 0.000 0.481 162 D N 0.221 120.848 120.400 0.378 0.000 2.857 162 D HA 0.235 4.874 4.640 -0.000 0.000 0.227 162 D C -1.632 174.722 176.300 0.090 0.000 1.192 162 D CA -0.320 53.819 54.000 0.232 0.000 0.857 162 D CB 2.779 43.695 40.800 0.193 0.000 1.645 162 D HN 0.556 nan 8.370 nan 0.000 0.482 163 c N 2.586 121.084 118.600 -0.169 0.000 2.264 163 c HA 0.406 4.976 4.570 -0.000 0.000 0.324 163 c C 0.121 174.005 174.090 -0.344 0.000 1.267 163 c CA -0.575 55.379 56.329 -0.624 0.000 1.618 163 c CB -0.581 41.441 42.510 -0.813 0.000 2.278 163 c HN 0.494 nan 8.230 nan 0.000 0.499 164 K N 5.204 125.411 120.400 -0.321 0.000 2.234 164 K HA 0.620 4.940 4.320 -0.000 0.000 0.277 164 K C -1.155 175.319 176.600 -0.210 0.000 1.038 164 K CA -0.358 55.817 56.287 -0.186 0.000 0.888 164 K CB 0.911 33.344 32.500 -0.113 0.000 1.091 164 K HN 0.618 nan 8.250 nan 0.000 0.467 165 V N 4.597 124.418 119.914 -0.154 0.000 2.409 165 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 165 V C -0.596 175.452 176.094 -0.075 0.000 1.020 165 V CA -0.689 61.528 62.300 -0.140 0.000 0.848 165 V CB 1.314 33.052 31.823 -0.142 0.000 0.990 165 V HN 0.843 nan 8.190 nan 0.000 0.430 166 E N 4.053 124.213 120.200 -0.066 0.000 2.155 166 E HA 0.583 4.933 4.350 -0.000 0.000 0.264 166 E C -1.406 175.188 176.600 -0.010 0.000 0.886 166 E CA -0.560 55.822 56.400 -0.030 0.000 0.752 166 E CB 1.245 30.919 29.700 -0.043 0.000 1.133 166 E HN 0.852 nan 8.360 nan 0.000 0.414 167 H N 2.950 121.952 119.070 -0.113 0.000 3.012 167 H HA 0.205 4.761 4.556 -0.000 0.000 0.367 167 H C -0.231 175.074 175.328 -0.039 0.000 1.211 167 H CA -0.702 55.236 56.048 -0.184 0.000 1.139 167 H CB 0.646 30.322 29.762 -0.144 0.000 1.838 167 H HN 0.543 nan 8.280 nan 0.000 0.550 168 W N 2.180 123.163 121.300 -0.529 0.000 2.387 168 W HA 0.007 4.667 4.660 -0.000 0.000 0.272 168 W C 1.695 178.133 176.519 -0.135 0.000 1.224 168 W CA 1.483 58.639 57.345 -0.316 0.000 1.210 168 W CB -0.941 28.298 29.460 -0.368 0.000 1.125 168 W HN 0.777 nan 8.180 nan 0.000 0.572 169 G N -0.416 108.504 108.800 0.200 0.000 2.985 169 G HA2 0.251 4.211 3.960 -0.000 0.000 0.209 169 G HA3 0.251 4.211 3.960 -0.000 0.000 0.209 169 G C 0.208 175.223 174.900 0.193 0.000 1.165 169 G CA -0.238 45.021 45.100 0.265 0.000 0.776 169 G HN -0.021 nan 8.290 nan 0.000 0.541 170 L N 0.443 121.766 121.223 0.167 0.000 2.325 170 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 170 L C 0.713 177.631 176.870 0.081 0.000 1.004 170 L CA -0.741 54.163 54.840 0.106 0.000 0.823 170 L CB 2.133 44.247 42.059 0.092 0.000 1.236 170 L HN 0.006 nan 8.230 nan 0.000 0.415 171 E N 1.344 121.580 120.200 0.060 0.000 2.118 171 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 171 E C -0.323 176.300 176.600 0.039 0.000 0.992 171 E CA 1.378 57.805 56.400 0.046 0.000 0.804 171 E CB 0.161 29.881 29.700 0.034 0.000 0.741 171 E HN 0.541 nan 8.360 nan 0.000 0.458 172 E N -0.877 119.343 120.200 0.035 0.000 2.383 172 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 172 E C -2.668 173.945 176.600 0.021 0.000 0.918 172 E CA -2.427 53.988 56.400 0.025 0.000 0.764 172 E CB 1.924 31.635 29.700 0.018 0.000 1.252 172 E HN -0.169 nan 8.360 nan 0.000 0.449 173 P HA -0.022 nan 4.420 nan 0.000 0.264 173 P C -0.893 176.403 177.300 -0.006 0.000 1.183 173 P CA 0.103 63.202 63.100 -0.002 0.000 0.763 173 P CB 0.437 32.131 31.700 -0.010 0.000 0.807 174 V N 4.983 124.887 119.914 -0.017 0.000 2.539 174 V HA 0.309 4.429 4.120 -0.000 0.000 0.292 174 V C 0.362 176.438 176.094 -0.029 0.000 1.045 174 V CA -0.474 61.817 62.300 -0.016 0.000 0.945 174 V CB 1.143 32.956 31.823 -0.016 0.000 0.993 174 V HN 0.333 nan 8.190 nan 0.000 0.464 175 L N 4.521 125.740 121.223 -0.006 0.000 2.313 175 L HA 0.586 4.926 4.340 -0.000 0.000 0.283 175 L C -0.158 176.732 176.870 0.035 0.000 1.013 175 L CA -0.759 54.085 54.840 0.006 0.000 0.816 175 L CB 1.712 43.793 42.059 0.038 0.000 1.236 175 L HN 0.415 nan 8.230 nan 0.000 0.419 176 K N 2.481 122.895 120.400 0.023 0.000 2.316 176 K HA 0.293 4.613 4.320 -0.000 0.000 0.267 176 K C -0.830 175.862 176.600 0.152 0.000 1.025 176 K CA -0.669 55.660 56.287 0.070 0.000 0.896 176 K CB 0.935 33.444 32.500 0.016 0.000 1.124 176 K HN 0.430 nan 8.250 nan 0.000 0.451 177 H N 1.506 120.643 119.070 0.112 0.000 2.582 177 H HA 0.356 4.912 4.556 -0.000 0.000 0.345 177 H C -1.232 174.256 175.328 0.267 0.000 1.104 177 H CA 0.225 56.371 56.048 0.162 0.000 1.390 177 H CB 0.635 30.453 29.762 0.094 0.000 1.461 177 H HN 0.610 nan 8.280 nan 0.000 0.551 178 W N 5.406 126.395 121.300 -0.519 0.000 3.439 178 W HA 0.303 4.963 4.660 -0.000 0.000 0.323 178 W C -1.762 174.590 176.519 -0.278 0.000 1.174 178 W CA -0.541 56.655 57.345 -0.249 0.000 1.224 178 W CB 1.170 30.590 29.460 -0.067 0.000 1.348 178 W HN 0.744 nan 8.180 nan 0.000 0.498 179 E N 6.312 125.916 120.200 -0.993 0.000 2.331 179 E HA 0.539 4.888 4.350 -0.000 0.000 0.275 179 E C -2.646 173.243 176.600 -1.185 0.000 0.895 179 E CA -2.015 53.904 56.400 -0.801 0.000 0.753 179 E CB 2.491 32.028 29.700 -0.272 0.000 1.216 179 E HN 0.086 nan 8.360 nan 0.000 0.434 180 P HA 0.054 nan 4.420 nan 0.000 0.280 180 P C -0.623 176.542 177.300 -0.224 0.000 1.278 180 P CA -0.006 62.833 63.100 -0.436 0.000 0.787 180 P CB 0.920 32.635 31.700 0.025 0.000 1.163 181 E N 0.000 120.152 120.200 -0.080 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 181 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440