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 3d9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWQAYVDTSL LGTGKIDRAA IVSRAGDSVW AASAGFNLSP QEIQGLAAGF DATA SEQUENCE QDPPSMFGTG IILAGQKYIT IRAEGRSIYG KLQKEGIICV ATKLCILVSH DATA SEQUENCE YPETTLPGEA AKITEALADY LVGVGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.137 58.200 -0.106 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 W N 0.840 122.228 121.300 0.146 0.000 2.388 2 W HA 0.003 4.655 4.660 -0.013 0.000 0.294 2 W C 2.672 179.324 176.519 0.221 0.000 1.212 2 W CA 1.377 58.847 57.345 0.209 0.000 1.271 2 W CB -0.216 29.336 29.460 0.153 0.000 1.126 2 W HN 0.876 nan 8.180 nan 0.000 0.535 3 Q N 0.993 120.996 119.800 0.338 0.000 2.181 3 Q HA -0.153 4.182 4.340 -0.009 0.000 0.205 3 Q C 2.159 178.260 176.000 0.168 0.000 0.980 3 Q CA 2.230 58.170 55.803 0.228 0.000 0.862 3 Q CB -0.653 28.177 28.738 0.154 0.000 0.905 3 Q HN 0.196 nan 8.270 nan 0.000 0.429 4 A N -1.034 121.855 122.820 0.114 0.000 1.969 4 A HA -0.158 4.157 4.320 -0.009 0.000 0.218 4 A C 1.753 179.325 177.584 -0.021 0.000 1.169 4 A CA 1.254 53.292 52.037 0.001 0.000 0.635 4 A CB -0.837 18.105 19.000 -0.097 0.000 0.810 4 A HN 0.530 nan 8.150 nan 0.000 0.445 5 Y N -0.441 119.890 120.300 0.052 0.000 2.181 5 Y HA -0.182 4.366 4.550 -0.004 0.000 0.288 5 Y C 2.599 178.555 175.900 0.094 0.000 1.146 5 Y CA 1.652 59.800 58.100 0.081 0.000 1.164 5 Y CB -0.350 38.214 38.460 0.174 0.000 0.982 5 Y HN 0.118 nan 8.280 nan 0.000 0.515 6 V N -0.098 119.977 119.914 0.268 0.000 2.270 6 V HA -0.262 3.853 4.120 -0.009 0.000 0.245 6 V C 1.777 177.930 176.094 0.099 0.000 1.043 6 V CA 2.164 64.572 62.300 0.179 0.000 1.014 6 V CB -0.468 31.464 31.823 0.182 0.000 0.645 6 V HN 0.350 nan 8.190 nan 0.000 0.447 7 D N -0.441 120.005 120.400 0.077 0.000 2.091 7 D HA -0.091 4.544 4.640 -0.009 0.000 0.199 7 D C 2.281 178.584 176.300 0.006 0.000 0.980 7 D CA 1.851 55.873 54.000 0.036 0.000 0.831 7 D CB -0.351 40.467 40.800 0.031 0.000 0.987 7 D HN 0.373 nan 8.370 nan 0.000 0.460 8 T N -0.105 114.438 114.554 -0.018 0.000 2.814 8 T HA -0.002 4.342 4.350 -0.009 0.000 0.254 8 T C 2.148 176.813 174.700 -0.057 0.000 1.037 8 T CA 0.926 62.994 62.100 -0.054 0.000 1.143 8 T CB -0.083 68.725 68.868 -0.099 0.000 0.866 8 T HN -0.028 nan 8.240 nan 0.000 0.431 9 S N 0.901 116.565 115.700 -0.060 0.000 2.414 9 S HA 0.215 4.679 4.470 -0.009 0.000 0.227 9 S C 1.832 176.434 174.600 0.004 0.000 1.022 9 S CA 0.631 58.802 58.200 -0.049 0.000 0.958 9 S CB -0.114 63.057 63.200 -0.048 0.000 0.797 9 S HN 0.274 nan 8.310 nan 0.000 0.493 10 L N 0.205 121.449 121.223 0.035 0.000 2.379 10 L HA 0.256 4.591 4.340 -0.009 0.000 0.190 10 L C 1.987 178.865 176.870 0.014 0.000 1.111 10 L CA 0.335 55.196 54.840 0.035 0.000 0.820 10 L CB -0.575 41.523 42.059 0.065 0.000 1.046 10 L HN 0.167 nan 8.230 nan 0.000 0.485 11 L N 0.351 121.583 121.223 0.014 0.000 2.127 11 L HA -0.132 4.203 4.340 -0.009 0.000 0.211 11 L C 2.484 179.351 176.870 -0.005 0.000 1.089 11 L CA 1.434 56.275 54.840 0.001 0.000 0.757 11 L CB -1.152 40.908 42.059 0.001 0.000 0.899 11 L HN 0.418 nan 8.230 nan 0.000 0.434 12 G N -0.289 108.505 108.800 -0.009 0.000 2.509 12 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.218 12 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.218 12 G C 1.662 176.550 174.900 -0.020 0.000 1.124 12 G CA 1.102 46.191 45.100 -0.018 0.000 0.776 12 G HN 0.486 nan 8.290 nan 0.000 0.547 13 T N -2.706 111.837 114.554 -0.018 0.000 2.995 13 T HA 0.275 4.620 4.350 -0.009 0.000 0.269 13 T C 2.137 176.828 174.700 -0.015 0.000 1.091 13 T CA 1.104 63.192 62.100 -0.020 0.000 1.128 13 T CB -0.197 68.659 68.868 -0.021 0.000 0.891 13 T HN 1.284 nan 8.240 nan 0.000 0.492 14 G N 1.384 110.179 108.800 -0.009 0.000 2.179 14 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.260 14 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.260 14 G C 0.950 175.851 174.900 0.002 0.000 0.977 14 G CA 0.460 45.557 45.100 -0.004 0.000 0.641 14 G HN 0.539 nan 8.290 nan 0.000 0.533 15 K N -0.568 119.831 120.400 -0.001 0.000 2.367 15 K HA 0.420 4.735 4.320 -0.009 0.000 0.195 15 K C 0.824 177.442 176.600 0.030 0.000 1.060 15 K CA 0.223 56.512 56.287 0.002 0.000 1.022 15 K CB 1.141 33.624 32.500 -0.028 0.000 0.894 15 K HN 0.480 nan 8.250 nan 0.000 0.540 16 I N 2.883 123.468 120.570 0.026 0.000 2.418 16 I HA 0.054 4.218 4.170 -0.009 0.000 0.287 16 I C 0.312 176.440 176.117 0.019 0.000 1.008 16 I CA -0.404 60.920 61.300 0.041 0.000 1.104 16 I CB 1.857 39.870 38.000 0.021 0.000 1.264 16 I HN -0.013 nan 8.210 nan 0.000 0.438 17 D N 5.599 126.016 120.400 0.029 0.000 2.392 17 D HA 0.063 4.698 4.640 -0.009 0.000 0.206 17 D C 0.401 176.632 176.300 -0.115 0.000 1.046 17 D CA 0.278 54.270 54.000 -0.014 0.000 0.865 17 D CB 0.519 41.333 40.800 0.024 0.000 0.969 17 D HN 0.386 nan 8.370 nan 0.000 0.509 18 R N -0.330 120.040 120.500 -0.216 0.000 2.740 18 R HA 0.817 5.152 4.340 -0.009 0.000 0.273 18 R C -1.241 174.768 176.300 -0.485 0.000 0.998 18 R CA -0.963 54.843 56.100 -0.489 0.000 0.900 18 R CB 2.543 32.227 30.300 -1.027 0.000 1.223 18 R HN 0.071 nan 8.270 nan 0.000 0.466 19 A N 0.730 123.353 122.820 -0.327 0.000 2.612 19 A HA 0.893 5.208 4.320 -0.009 0.000 0.293 19 A C -1.835 175.925 177.584 0.292 0.000 1.075 19 A CA -0.384 51.655 52.037 0.004 0.000 0.680 19 A CB 2.079 21.108 19.000 0.048 0.000 1.279 19 A HN 0.855 nan 8.150 nan 0.000 0.411 20 A N 0.207 123.218 122.820 0.318 0.000 2.587 20 A HA 0.834 5.149 4.320 -0.009 0.000 0.293 20 A C -1.433 176.224 177.584 0.122 0.000 1.087 20 A CA -0.379 51.801 52.037 0.239 0.000 0.692 20 A CB 0.976 20.107 19.000 0.219 0.000 1.291 20 A HN 1.010 nan 8.150 nan 0.000 0.407 21 I N 1.431 122.034 120.570 0.055 0.000 2.466 21 I HA 0.580 4.745 4.170 -0.009 0.000 0.289 21 I C -0.491 175.461 176.117 -0.274 0.000 1.026 21 I CA -0.996 60.257 61.300 -0.078 0.000 1.078 21 I CB 2.000 40.002 38.000 0.003 0.000 1.249 21 I HN 0.655 nan 8.210 nan 0.000 0.429 22 V N 1.782 121.413 119.914 -0.472 0.000 3.040 22 V HA 0.598 4.713 4.120 -0.009 0.000 0.312 22 V C -0.074 175.397 176.094 -1.037 0.000 1.115 22 V CA -0.758 61.159 62.300 -0.639 0.000 0.998 22 V CB 1.823 33.447 31.823 -0.332 0.000 1.042 22 V HN 0.716 nan 8.190 nan 0.000 0.433 23 S N 1.546 116.591 115.700 -1.092 0.000 2.549 23 S HA 0.226 4.690 4.470 -0.009 0.000 0.283 23 S C 1.197 175.501 174.600 -0.493 0.000 1.320 23 S CA -0.285 57.346 58.200 -0.949 0.000 1.058 23 S CB 0.514 63.455 63.200 -0.432 0.000 0.882 23 S HN 0.869 nan 8.310 nan 0.000 0.498 24 R N 3.256 123.514 120.500 -0.403 0.000 2.127 24 R HA -0.110 4.225 4.340 -0.009 0.000 0.238 24 R C 2.051 178.267 176.300 -0.139 0.000 1.134 24 R CA 1.634 57.585 56.100 -0.248 0.000 0.975 24 R CB -1.154 29.027 30.300 -0.198 0.000 0.865 24 R HN 0.792 nan 8.270 nan 0.000 0.447 25 A N -0.774 121.980 122.820 -0.110 0.000 2.167 25 A HA 0.134 4.448 4.320 -0.009 0.000 0.214 25 A C 1.311 178.864 177.584 -0.052 0.000 1.151 25 A CA 1.090 53.096 52.037 -0.052 0.000 0.735 25 A CB -0.128 18.862 19.000 -0.018 0.000 0.802 25 A HN 0.448 nan 8.150 nan 0.000 0.467 26 G N 0.178 108.924 108.800 -0.091 0.000 2.147 26 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.244 26 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.244 26 G C 0.388 175.252 174.900 -0.060 0.000 1.005 26 G CA 0.750 45.804 45.100 -0.077 0.000 0.713 26 G HN 0.776 nan 8.290 nan 0.000 0.515 27 D N -0.773 119.595 120.400 -0.053 0.000 2.355 27 D HA 0.176 4.811 4.640 -0.009 0.000 0.206 27 D C 1.077 177.377 176.300 -0.001 0.000 1.010 27 D CA 1.085 55.078 54.000 -0.012 0.000 0.875 27 D CB 0.175 40.987 40.800 0.020 0.000 0.966 27 D HN 1.101 nan 8.370 nan 0.000 0.512 28 S N -1.379 114.304 115.700 -0.028 0.000 2.587 28 S HA 0.560 5.025 4.470 -0.009 0.000 0.269 28 S C -0.745 173.800 174.600 -0.092 0.000 1.154 28 S CA -0.671 57.535 58.200 0.010 0.000 0.824 28 S CB 1.478 64.769 63.200 0.151 0.000 1.118 28 S HN 0.304 nan 8.310 nan 0.000 0.462 29 V N 1.223 121.129 119.914 -0.014 0.000 2.370 29 V HA 0.610 4.724 4.120 -0.009 0.000 0.283 29 V C 0.403 176.580 176.094 0.137 0.000 1.023 29 V CA -0.887 61.386 62.300 -0.046 0.000 0.857 29 V CB 0.445 32.253 31.823 -0.025 0.000 0.985 29 V HN 0.967 nan 8.190 nan 0.000 0.443 30 W N 3.569 124.769 121.300 -0.168 0.000 2.640 30 W HA 0.591 5.242 4.660 -0.015 0.000 0.268 30 W C 0.652 177.144 176.519 -0.045 0.000 1.263 30 W CA 0.278 57.493 57.345 -0.218 0.000 1.344 30 W CB -0.028 29.051 29.460 -0.635 0.000 1.093 30 W HN 0.902 nan 8.180 nan 0.000 0.603 31 A N -0.771 122.176 122.820 0.211 0.000 2.605 31 A HA 0.797 5.112 4.320 -0.009 0.000 0.294 31 A C -1.529 176.156 177.584 0.169 0.000 1.062 31 A CA -0.124 52.046 52.037 0.222 0.000 0.682 31 A CB 0.761 19.957 19.000 0.327 0.000 1.278 31 A HN 0.265 nan 8.150 nan 0.000 0.410 32 A N 0.349 123.269 122.820 0.167 0.000 2.594 32 A HA 0.817 5.131 4.320 -0.009 0.000 0.296 32 A C -0.075 177.611 177.584 0.169 0.000 1.061 32 A CA 0.227 52.372 52.037 0.181 0.000 0.689 32 A CB 0.652 19.741 19.000 0.148 0.000 1.280 32 A HN 2.370 nan 8.150 nan 0.000 0.406 33 S N 0.907 116.721 115.700 0.190 0.000 2.645 33 S HA 0.677 5.142 4.470 -0.009 0.000 0.266 33 S C 0.616 175.296 174.600 0.133 0.000 1.258 33 S CA 0.045 58.320 58.200 0.126 0.000 0.990 33 S CB 1.101 64.336 63.200 0.058 0.000 0.967 33 S HN 2.225 nan 8.310 nan 0.000 0.556 34 A N 0.350 123.220 122.820 0.084 0.000 2.491 34 A HA 0.535 4.849 4.320 -0.009 0.000 0.261 34 A C 1.483 179.119 177.584 0.086 0.000 1.101 34 A CA 0.088 52.169 52.037 0.073 0.000 0.772 34 A CB -1.518 17.509 19.000 0.045 0.000 1.043 34 A HN 2.312 nan 8.150 nan 0.000 0.501 35 G N 1.599 110.456 108.800 0.095 0.000 2.258 35 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.233 35 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.233 35 G C 0.317 175.313 174.900 0.160 0.000 1.006 35 G CA 0.334 45.492 45.100 0.097 0.000 0.620 35 G HN 1.087 nan 8.290 nan 0.000 0.511 36 F N 3.355 123.301 119.950 -0.006 0.000 2.640 36 F HA 0.430 4.951 4.527 -0.010 0.000 0.354 36 F C 0.105 175.909 175.800 0.005 0.000 1.213 36 F CA -0.968 57.028 58.000 -0.006 0.000 1.314 36 F CB -0.046 38.952 39.000 -0.004 0.000 1.679 36 F HN -0.025 nan 8.300 nan 0.000 0.622 37 N N 5.328 123.971 118.700 -0.094 0.000 2.406 37 N HA 0.244 4.979 4.740 -0.009 0.000 0.251 37 N C -0.716 174.668 175.510 -0.210 0.000 1.069 37 N CA -0.065 52.915 53.050 -0.116 0.000 0.947 37 N CB 1.311 39.770 38.487 -0.046 0.000 1.111 37 N HN 0.471 nan 8.380 nan 0.000 0.497 38 L N 1.302 122.388 121.223 -0.228 0.000 2.275 38 L HA 0.353 4.688 4.340 -0.009 0.000 0.288 38 L C 0.968 177.766 176.870 -0.120 0.000 1.046 38 L CA -0.766 53.946 54.840 -0.214 0.000 0.805 38 L CB 0.920 42.835 42.059 -0.240 0.000 1.193 38 L HN 0.437 nan 8.230 nan 0.000 0.426 39 S N 2.294 117.936 115.700 -0.096 0.000 2.617 39 S HA 0.355 4.820 4.470 -0.009 0.000 0.269 39 S C -1.919 172.647 174.600 -0.056 0.000 1.292 39 S CA -1.195 56.968 58.200 -0.063 0.000 1.010 39 S CB 1.357 64.527 63.200 -0.050 0.000 0.944 39 S HN 0.382 nan 8.310 nan 0.000 0.536 40 P HA -0.142 nan 4.420 nan 0.000 0.216 40 P C 1.311 178.589 177.300 -0.036 0.000 1.153 40 P CA 1.369 64.447 63.100 -0.035 0.000 0.858 40 P CB -0.012 31.674 31.700 -0.023 0.000 0.789 41 Q N -0.432 119.348 119.800 -0.033 0.000 2.079 41 Q HA -0.159 4.176 4.340 -0.009 0.000 0.200 41 Q C 2.135 178.113 176.000 -0.036 0.000 0.974 41 Q CA 1.482 57.267 55.803 -0.030 0.000 0.840 41 Q CB -0.712 28.010 28.738 -0.026 0.000 0.898 41 Q HN 0.405 nan 8.270 nan 0.000 0.430 42 E N 0.210 120.383 120.200 -0.045 0.000 2.051 42 E HA -0.172 4.173 4.350 -0.009 0.000 0.192 42 E C 2.025 178.592 176.600 -0.055 0.000 0.991 42 E CA 1.413 57.782 56.400 -0.052 0.000 0.799 42 E CB -0.314 29.344 29.700 -0.069 0.000 0.748 42 E HN 0.577 nan 8.360 nan 0.000 0.449 43 I N -1.015 119.517 120.570 -0.062 0.000 2.394 43 I HA -0.235 3.929 4.170 -0.009 0.000 0.251 43 I C 2.075 178.165 176.117 -0.044 0.000 1.136 43 I CA 1.212 62.474 61.300 -0.063 0.000 1.425 43 I CB -0.321 37.625 38.000 -0.090 0.000 1.079 43 I HN -0.009 nan 8.210 nan 0.000 0.425 44 Q N 1.744 121.520 119.800 -0.039 0.000 2.084 44 Q HA -0.089 4.246 4.340 -0.009 0.000 0.202 44 Q C 2.419 178.406 176.000 -0.022 0.000 0.978 44 Q CA 1.862 57.648 55.803 -0.027 0.000 0.844 44 Q CB -0.467 28.257 28.738 -0.024 0.000 0.898 44 Q HN 0.752 nan 8.270 nan 0.000 0.426 45 G N 0.882 109.664 108.800 -0.031 0.000 2.421 45 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.216 45 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.216 45 G C 1.355 176.225 174.900 -0.051 0.000 1.171 45 G CA 0.694 45.771 45.100 -0.038 0.000 0.775 45 G HN 0.248 nan 8.290 nan 0.000 0.543 46 L N 1.283 122.478 121.223 -0.046 0.000 2.056 46 L HA 0.219 4.554 4.340 -0.009 0.000 0.207 46 L C 3.074 179.962 176.870 0.030 0.000 1.078 46 L CA 2.055 56.860 54.840 -0.058 0.000 0.749 46 L CB -0.700 41.351 42.059 -0.014 0.000 0.901 46 L HN 0.232 nan 8.230 nan 0.000 0.433 47 A N -0.374 122.497 122.820 0.084 0.000 1.883 47 A HA -0.146 4.169 4.320 -0.009 0.000 0.217 47 A C 2.455 180.110 177.584 0.119 0.000 1.186 47 A CA 1.901 54.027 52.037 0.149 0.000 0.624 47 A CB -1.233 17.790 19.000 0.038 0.000 0.822 47 A HN 0.564 nan 8.150 nan 0.000 0.444 48 A N -0.506 122.335 122.820 0.034 0.000 1.933 48 A HA 0.113 4.428 4.320 -0.009 0.000 0.218 48 A C 2.404 179.979 177.584 -0.015 0.000 1.175 48 A CA 1.903 53.947 52.037 0.011 0.000 0.628 48 A CB -1.401 17.593 19.000 -0.010 0.000 0.814 48 A HN 0.778 nan 8.150 nan 0.000 0.444 49 G N -1.013 107.736 108.800 -0.084 0.000 2.440 49 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.218 49 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.218 49 G C 1.279 176.046 174.900 -0.221 0.000 1.154 49 G CA 1.161 46.139 45.100 -0.203 0.000 0.767 49 G HN 0.454 nan 8.290 nan 0.000 0.552 50 F N 0.971 120.891 119.950 -0.050 0.000 2.365 50 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 50 F C 2.972 178.752 175.800 -0.033 0.000 1.090 50 F CA 1.252 59.225 58.000 -0.045 0.000 1.408 50 F CB -0.094 38.878 39.000 -0.047 0.000 1.060 50 F HN 0.220 nan 8.300 nan 0.000 0.534 51 Q N -1.169 118.703 119.800 0.121 0.000 2.378 51 Q HA -0.073 4.261 4.340 -0.009 0.000 0.205 51 Q C 0.016 176.036 176.000 0.033 0.000 0.954 51 Q CA 0.906 56.749 55.803 0.067 0.000 0.901 51 Q CB 0.177 28.943 28.738 0.046 0.000 0.981 51 Q HN 0.123 nan 8.270 nan 0.000 0.483 52 D N -0.984 119.421 120.400 0.008 0.000 2.714 52 D HA 0.162 4.797 4.640 -0.009 0.000 0.264 52 D C -2.312 173.973 176.300 -0.025 0.000 1.231 52 D CA -1.920 52.079 54.000 -0.002 0.000 0.802 52 D CB 0.988 41.786 40.800 -0.002 0.000 1.319 52 D HN -0.216 nan 8.370 nan 0.000 0.528 53 P HA -0.058 nan 4.420 nan 0.000 0.215 53 P C -1.567 175.724 177.300 -0.016 0.000 1.153 53 P CA 0.987 64.046 63.100 -0.068 0.000 0.853 53 P CB -0.370 31.309 31.700 -0.034 0.000 0.788 54 P HA -0.173 nan 4.420 nan 0.000 0.218 54 P C 1.711 179.107 177.300 0.160 0.000 1.148 54 P CA 1.870 65.082 63.100 0.188 0.000 0.822 54 P CB -0.690 31.076 31.700 0.111 0.000 0.784 55 S N -1.475 114.255 115.700 0.050 0.000 2.419 55 S HA -0.167 4.298 4.470 -0.009 0.000 0.235 55 S C 1.843 176.436 174.600 -0.012 0.000 1.019 55 S CA 1.145 59.358 58.200 0.022 0.000 0.982 55 S CB -1.156 62.038 63.200 -0.009 0.000 0.789 55 S HN -0.046 nan 8.310 nan 0.000 0.490 56 M N 0.288 119.829 119.600 -0.099 0.000 2.374 56 M HA 0.126 4.601 4.480 -0.009 0.000 0.264 56 M C 1.601 177.768 176.300 -0.222 0.000 1.067 56 M CA 0.841 56.014 55.300 -0.212 0.000 1.103 56 M CB -1.482 30.899 32.600 -0.365 0.000 1.402 56 M HN 0.365 nan 8.290 nan 0.000 0.444 57 F N 0.157 120.085 119.950 -0.037 0.000 2.186 57 F HA -0.066 4.455 4.527 -0.010 0.000 0.299 57 F C 2.564 178.357 175.800 -0.013 0.000 1.090 57 F CA 1.306 59.294 58.000 -0.020 0.000 1.307 57 F CB -0.945 38.043 39.000 -0.019 0.000 1.019 57 F HN 0.233 nan 8.300 nan 0.000 0.489 58 G N -0.734 108.156 108.800 0.149 0.000 2.403 58 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.216 58 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.216 58 G C 1.700 176.624 174.900 0.039 0.000 1.154 58 G CA 1.332 46.480 45.100 0.080 0.000 0.784 58 G HN 0.397 nan 8.290 nan 0.000 0.538 59 T N -2.026 112.535 114.554 0.011 0.000 3.035 59 T HA 0.405 4.750 4.350 -0.009 0.000 0.259 59 T C 1.514 176.209 174.700 -0.009 0.000 1.078 59 T CA 1.066 63.162 62.100 -0.007 0.000 1.132 59 T CB -0.148 68.703 68.868 -0.029 0.000 0.900 59 T HN 1.516 nan 8.240 nan 0.000 0.480 60 G N 1.305 110.093 108.800 -0.020 0.000 2.782 60 G HA2 -0.092 3.863 3.960 -0.009 0.000 0.228 60 G HA3 -0.092 3.863 3.960 -0.009 0.000 0.228 60 G C -0.710 174.171 174.900 -0.032 0.000 1.372 60 G CA -0.394 44.697 45.100 -0.015 0.000 0.862 60 G HN 0.708 nan 8.290 nan 0.000 0.547 61 I N 0.563 121.146 120.570 0.021 0.000 2.354 61 I HA 0.431 4.595 4.170 -0.009 0.000 0.286 61 I C 0.334 176.525 176.117 0.122 0.000 1.007 61 I CA -0.524 60.788 61.300 0.021 0.000 1.167 61 I CB 1.424 39.417 38.000 -0.010 0.000 1.320 61 I HN 0.367 nan 8.210 nan 0.000 0.458 62 I N 7.867 128.473 120.570 0.059 0.000 2.328 62 I HA 0.471 4.636 4.170 -0.009 0.000 0.287 62 I C -0.683 175.465 176.117 0.051 0.000 1.012 62 I CA -0.372 60.971 61.300 0.073 0.000 1.195 62 I CB 0.744 38.756 38.000 0.019 0.000 1.350 62 I HN 0.379 nan 8.210 nan 0.000 0.464 63 L N 5.302 126.591 121.223 0.110 0.000 2.455 63 L HA 0.562 4.896 4.340 -0.009 0.000 0.264 63 L C 0.510 177.382 176.870 0.004 0.000 0.968 63 L CA -0.873 53.971 54.840 0.007 0.000 0.827 63 L CB 2.014 44.058 42.059 -0.026 0.000 1.317 63 L HN 0.722 nan 8.230 nan 0.000 0.407 64 A N 2.011 124.740 122.820 -0.152 0.000 2.687 64 A HA 0.012 4.327 4.320 -0.009 0.000 0.299 64 A C 1.329 178.901 177.584 -0.019 0.000 1.497 64 A CA 1.242 53.198 52.037 -0.135 0.000 0.751 64 A CB -1.935 16.952 19.000 -0.188 0.000 1.048 64 A HN 2.048 nan 8.150 nan 0.000 0.464 65 G N -2.399 106.389 108.800 -0.020 0.000 2.168 65 G HA2 -0.133 3.822 3.960 -0.009 0.000 0.257 65 G HA3 -0.133 3.822 3.960 -0.009 0.000 0.257 65 G C -0.056 174.840 174.900 -0.007 0.000 0.997 65 G CA 1.520 46.613 45.100 -0.012 0.000 0.708 65 G HN 1.922 nan 8.290 nan 0.000 0.520 66 Q N -0.447 119.365 119.800 0.020 0.000 2.356 66 Q HA 0.652 4.987 4.340 -0.009 0.000 0.270 66 Q C -0.349 175.631 176.000 -0.035 0.000 1.058 66 Q CA -0.875 54.899 55.803 -0.048 0.000 0.802 66 Q CB 1.124 29.821 28.738 -0.067 0.000 1.303 66 Q HN 0.274 nan 8.270 nan 0.000 0.444 67 K N 3.398 123.722 120.400 -0.126 0.000 2.240 67 K HA 0.334 4.649 4.320 -0.009 0.000 0.271 67 K C -1.416 175.091 176.600 -0.155 0.000 1.018 67 K CA -0.369 55.889 56.287 -0.048 0.000 0.874 67 K CB 0.554 33.035 32.500 -0.031 0.000 1.098 67 K HN 0.607 nan 8.250 nan 0.000 0.458 68 Y N 2.206 122.506 120.300 -0.000 0.000 2.387 68 Y HA 0.299 4.845 4.550 -0.007 0.000 0.330 68 Y C 0.485 176.380 175.900 -0.008 0.000 1.133 68 Y CA -1.156 56.943 58.100 -0.002 0.000 1.152 68 Y CB 1.395 39.855 38.460 -0.001 0.000 1.215 68 Y HN 0.210 nan 8.280 nan 0.000 0.466 69 I N 1.642 122.299 120.570 0.145 0.000 2.452 69 I HA 0.053 4.218 4.170 -0.009 0.000 0.287 69 I C 0.258 176.437 176.117 0.104 0.000 1.079 69 I CA -0.841 60.521 61.300 0.104 0.000 1.387 69 I CB 0.152 38.208 38.000 0.092 0.000 1.404 69 I HN 0.654 nan 8.210 nan 0.000 0.522 70 T N 7.144 121.722 114.554 0.039 0.000 2.834 70 T HA 0.293 4.637 4.350 -0.009 0.000 0.298 70 T C 1.349 176.094 174.700 0.076 0.000 0.966 70 T CA 0.016 62.057 62.100 -0.098 0.000 1.141 70 T CB 0.257 68.839 68.868 -0.477 0.000 0.905 70 T HN 0.718 nan 8.240 nan 0.000 0.535 71 I N 0.089 120.720 120.570 0.102 0.000 4.323 71 I HA 0.488 4.653 4.170 -0.009 0.000 0.328 71 I C 0.661 176.929 176.117 0.251 0.000 1.310 71 I CA -0.384 61.063 61.300 0.247 0.000 1.186 71 I CB 0.492 38.616 38.000 0.206 0.000 1.130 71 I HN 0.309 nan 8.210 nan 0.000 0.411 72 R N 1.809 122.344 120.500 0.057 0.000 2.584 72 R HA 0.787 5.122 4.340 -0.009 0.000 0.276 72 R C -1.956 174.186 176.300 -0.264 0.000 1.046 72 R CA -0.358 55.715 56.100 -0.045 0.000 0.906 72 R CB 2.275 32.399 30.300 -0.293 0.000 1.215 72 R HN 0.217 nan 8.270 nan 0.000 0.449 73 A N 3.989 126.707 122.820 -0.170 0.000 2.476 73 A HA 0.490 4.805 4.320 -0.009 0.000 0.280 73 A C -1.330 176.215 177.584 -0.065 0.000 1.081 73 A CA -0.686 51.205 52.037 -0.243 0.000 0.753 73 A CB 1.125 19.848 19.000 -0.462 0.000 1.248 73 A HN 0.855 nan 8.150 nan 0.000 0.424 74 E N 0.752 120.909 120.200 -0.072 0.000 2.446 74 E HA 0.586 4.930 4.350 -0.009 0.000 0.267 74 E C 1.043 177.684 176.600 0.068 0.000 0.955 74 E CA -0.741 55.659 56.400 0.001 0.000 0.842 74 E CB 0.729 30.425 29.700 -0.007 0.000 1.504 74 E HN 0.481 nan 8.360 nan 0.000 0.438 75 G N 0.189 109.041 108.800 0.088 0.000 2.470 75 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.220 75 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.220 75 G C 1.362 176.385 174.900 0.206 0.000 1.121 75 G CA 1.095 46.281 45.100 0.142 0.000 0.766 75 G HN 0.395 nan 8.290 nan 0.000 0.553 76 R N -1.135 119.460 120.500 0.159 0.000 2.394 76 R HA 0.268 4.603 4.340 -0.009 0.000 0.220 76 R C -0.366 176.066 176.300 0.220 0.000 0.887 76 R CA 0.263 56.419 56.100 0.093 0.000 1.034 76 R CB 0.722 31.041 30.300 0.031 0.000 1.179 76 R HN 0.151 nan 8.270 nan 0.000 0.561 77 S N 0.707 116.549 115.700 0.236 0.000 2.614 77 S HA 0.511 4.976 4.470 -0.009 0.000 0.288 77 S C -0.938 173.636 174.600 -0.044 0.000 1.137 77 S CA -0.589 57.690 58.200 0.132 0.000 0.992 77 S CB 1.953 65.076 63.200 -0.128 0.000 1.026 77 S HN 0.174 nan 8.310 nan 0.000 0.486 78 I N 4.076 124.667 120.570 0.035 0.000 2.468 78 I HA 0.414 4.578 4.170 -0.009 0.000 0.284 78 I C -1.524 174.673 176.117 0.134 0.000 1.038 78 I CA -0.624 60.588 61.300 -0.147 0.000 1.083 78 I CB 1.161 38.928 38.000 -0.389 0.000 1.223 78 I HN 0.496 nan 8.210 nan 0.000 0.443 79 Y N 3.788 124.039 120.300 -0.082 0.000 2.429 79 Y HA 0.837 5.381 4.550 -0.009 0.000 0.342 79 Y C 0.545 176.411 175.900 -0.056 0.000 1.004 79 Y CA -1.807 56.273 58.100 -0.034 0.000 1.075 79 Y CB 2.128 40.601 38.460 0.022 0.000 1.214 79 Y HN 0.529 nan 8.280 nan 0.000 0.455 80 G N 1.398 110.269 108.800 0.118 0.000 2.680 80 G HA2 0.728 4.683 3.960 -0.009 0.000 0.290 80 G HA3 0.728 4.683 3.960 -0.009 0.000 0.290 80 G C -1.649 173.323 174.900 0.121 0.000 1.355 80 G CA -1.257 43.898 45.100 0.091 0.000 0.903 80 G HN 0.591 nan 8.290 nan 0.000 0.474 81 K N -1.176 119.334 120.400 0.184 0.000 2.477 81 K HA 0.816 5.131 4.320 -0.009 0.000 0.255 81 K C -2.070 174.635 176.600 0.175 0.000 0.952 81 K CA -1.038 55.343 56.287 0.157 0.000 0.826 81 K CB 2.672 35.243 32.500 0.118 0.000 1.331 81 K HN 0.447 nan 8.250 nan 0.000 0.437 82 L N 2.800 124.081 121.223 0.096 0.000 2.555 82 L HA 0.217 4.552 4.340 -0.009 0.000 0.264 82 L C -0.558 176.295 176.870 -0.027 0.000 0.972 82 L CA 0.618 55.442 54.840 -0.026 0.000 0.876 82 L CB 1.257 43.177 42.059 -0.232 0.000 1.216 82 L HN 1.018 nan 8.230 nan 0.000 0.415 83 Q N 2.287 122.078 119.800 -0.015 0.000 1.795 83 Q HA -0.330 4.005 4.340 -0.009 0.000 0.404 83 Q C 0.221 176.224 176.000 0.005 0.000 0.847 83 Q CA 2.398 58.199 55.803 -0.004 0.000 0.799 83 Q CB -0.659 28.073 28.738 -0.010 0.000 3.822 83 Q HN 0.584 nan 8.270 nan 0.000 0.742 84 K N 1.217 121.618 120.400 0.002 0.000 2.417 84 K HA 0.217 4.532 4.320 -0.009 0.000 0.196 84 K C -0.268 176.318 176.600 -0.024 0.000 1.023 84 K CA 0.343 56.641 56.287 0.018 0.000 1.122 84 K CB 0.385 32.904 32.500 0.031 0.000 0.850 84 K HN 0.264 nan 8.250 nan 0.000 0.521 85 E N -0.691 119.443 120.200 -0.110 0.000 2.302 85 E HA 0.654 4.999 4.350 -0.009 0.000 0.255 85 E C 0.241 176.496 176.600 -0.575 0.000 1.099 85 E CA -0.895 55.289 56.400 -0.360 0.000 0.929 85 E CB 1.387 30.960 29.700 -0.211 0.000 1.203 85 E HN 0.172 nan 8.360 nan 0.000 0.459 86 G N -0.270 107.788 108.800 -1.237 0.000 2.489 86 G HA2 0.525 4.480 3.960 -0.009 0.000 0.305 86 G HA3 0.525 4.480 3.960 -0.009 0.000 0.305 86 G C -1.955 172.392 174.900 -0.922 0.000 1.311 86 G CA -0.603 43.959 45.100 -0.896 0.000 0.813 86 G HN 0.361 nan 8.290 nan 0.000 0.480 87 I N -0.243 120.077 120.570 -0.418 0.000 2.656 87 I HA 0.638 4.802 4.170 -0.009 0.000 0.292 87 I C -1.459 174.614 176.117 -0.072 0.000 1.144 87 I CA -0.913 60.195 61.300 -0.320 0.000 1.038 87 I CB 2.037 39.620 38.000 -0.695 0.000 1.244 87 I HN 0.353 nan 8.210 nan 0.000 0.420 88 I N 6.995 127.555 120.570 -0.018 0.000 2.410 88 I HA 0.357 4.522 4.170 -0.009 0.000 0.286 88 I C -0.982 175.196 176.117 0.102 0.000 1.009 88 I CA -0.469 60.816 61.300 -0.025 0.000 1.111 88 I CB 1.180 39.070 38.000 -0.184 0.000 1.262 88 I HN 0.505 nan 8.210 nan 0.000 0.443 89 C N 6.288 125.725 119.300 0.229 0.000 2.345 89 C HA 0.775 5.230 4.460 -0.009 0.000 0.323 89 C C 0.310 175.522 174.990 0.370 0.000 1.276 89 C CA -0.688 58.489 59.018 0.264 0.000 1.543 89 C CB 1.483 29.378 27.740 0.259 0.000 2.211 89 C HN 0.515 nan 8.230 nan 0.000 0.493 90 V N 2.881 122.931 119.914 0.227 0.000 2.623 90 V HA 0.717 4.831 4.120 -0.009 0.000 0.304 90 V C 0.200 176.229 176.094 -0.109 0.000 1.054 90 V CA -0.365 62.011 62.300 0.127 0.000 0.882 90 V CB 1.627 33.529 31.823 0.131 0.000 1.002 90 V HN 1.041 nan 8.190 nan 0.000 0.424 91 A N 3.441 126.045 122.820 -0.359 0.000 2.309 91 A HA 0.814 5.129 4.320 -0.009 0.000 0.298 91 A C 0.551 177.986 177.584 -0.247 0.000 1.165 91 A CA 0.172 51.891 52.037 -0.530 0.000 0.821 91 A CB 0.828 19.218 19.000 -1.017 0.000 1.102 91 A HN 1.024 nan 8.150 nan 0.000 0.500 92 T N -0.462 113.981 114.554 -0.185 0.000 2.855 92 T HA 0.350 4.695 4.350 -0.009 0.000 0.275 92 T C 1.222 175.876 174.700 -0.077 0.000 1.022 92 T CA 0.059 62.115 62.100 -0.073 0.000 0.977 92 T CB 0.581 69.457 68.868 0.013 0.000 1.559 92 T HN 0.563 nan 8.240 nan 0.000 0.600 93 K N -0.572 119.821 120.400 -0.011 0.000 2.057 93 K HA 0.104 4.419 4.320 -0.009 0.000 0.207 93 K C 1.781 178.375 176.600 -0.010 0.000 1.049 93 K CA 1.301 57.581 56.287 -0.013 0.000 0.931 93 K CB -0.312 32.191 32.500 0.006 0.000 0.714 93 K HN 0.585 nan 8.250 nan 0.000 0.440 94 L N -0.246 121.003 121.223 0.043 0.000 2.701 94 L HA 0.214 4.549 4.340 -0.009 0.000 0.238 94 L C 0.121 176.917 176.870 -0.123 0.000 1.106 94 L CA -0.587 54.300 54.840 0.079 0.000 0.898 94 L CB 1.078 43.327 42.059 0.316 0.000 1.188 94 L HN 0.244 nan 8.230 nan 0.000 0.508 95 C N -0.997 118.167 119.300 -0.227 0.000 3.213 95 C HA 0.681 5.136 4.460 -0.009 0.000 0.319 95 C C -0.326 174.437 174.990 -0.378 0.000 1.386 95 C CA -1.264 57.449 59.018 -0.507 0.000 1.494 95 C CB 1.540 28.897 27.740 -0.638 0.000 1.905 95 C HN -0.001 nan 8.230 nan 0.000 0.456 96 I N 1.377 121.709 120.570 -0.397 0.000 2.447 96 I HA 0.406 4.571 4.170 -0.009 0.000 0.287 96 I C -0.690 175.334 176.117 -0.156 0.000 1.023 96 I CA -0.343 60.800 61.300 -0.262 0.000 1.083 96 I CB 1.257 39.147 38.000 -0.184 0.000 1.245 96 I HN 0.452 nan 8.210 nan 0.000 0.434 97 L N 6.572 127.759 121.223 -0.060 0.000 2.305 97 L HA 0.508 4.842 4.340 -0.009 0.000 0.281 97 L C -0.526 176.387 176.870 0.071 0.000 1.085 97 L CA -0.785 54.067 54.840 0.020 0.000 0.813 97 L CB 1.259 43.353 42.059 0.058 0.000 1.157 97 L HN 0.290 nan 8.230 nan 0.000 0.436 98 V N 2.299 122.274 119.914 0.102 0.000 2.407 98 V HA 0.348 4.463 4.120 -0.009 0.000 0.291 98 V C -0.165 176.030 176.094 0.169 0.000 1.018 98 V CA -0.313 62.079 62.300 0.153 0.000 0.842 98 V CB 1.638 33.577 31.823 0.193 0.000 0.996 98 V HN 0.782 nan 8.190 nan 0.000 0.426 99 S N 2.895 118.662 115.700 0.111 0.000 2.552 99 S HA 0.510 4.975 4.470 -0.009 0.000 0.314 99 S C -0.766 173.866 174.600 0.053 0.000 1.099 99 S CA -0.509 57.730 58.200 0.064 0.000 1.070 99 S CB 0.915 64.143 63.200 0.047 0.000 0.998 99 S HN 0.882 nan 8.310 nan 0.000 0.474 100 H N 2.480 121.470 119.070 -0.133 0.000 2.473 100 H HA 0.571 5.122 4.556 -0.009 0.000 0.327 100 H C -0.955 174.345 175.328 -0.046 0.000 1.105 100 H CA -0.515 55.436 56.048 -0.162 0.000 1.280 100 H CB 0.523 30.093 29.762 -0.320 0.000 1.450 100 H HN 0.692 nan 8.280 nan 0.000 0.492 101 Y N 3.464 123.563 120.300 -0.335 0.000 2.462 101 Y HA 0.606 5.151 4.550 -0.010 0.000 0.346 101 Y C -3.084 172.729 175.900 -0.145 0.000 0.976 101 Y CA -3.245 54.761 58.100 -0.157 0.000 1.044 101 Y CB 1.071 39.444 38.460 -0.145 0.000 1.230 101 Y HN 0.433 nan 8.280 nan 0.000 0.455 102 P HA 0.115 nan 4.420 nan 0.000 0.282 102 P C -0.027 177.331 177.300 0.097 0.000 1.287 102 P CA -0.232 62.908 63.100 0.066 0.000 0.792 102 P CB 1.332 33.086 31.700 0.089 0.000 1.163 103 E N -1.291 118.946 120.200 0.062 0.000 2.209 103 E HA -0.186 4.158 4.350 -0.009 0.000 0.196 103 E C 1.487 178.136 176.600 0.081 0.000 0.993 103 E CA 1.595 58.036 56.400 0.069 0.000 0.819 103 E CB -0.999 28.727 29.700 0.042 0.000 0.745 103 E HN 0.317 nan 8.360 nan 0.000 0.477 104 T N 0.152 114.749 114.554 0.072 0.000 3.113 104 T HA -0.026 4.318 4.350 -0.009 0.000 0.256 104 T C 0.530 175.257 174.700 0.044 0.000 1.131 104 T CA 0.850 62.979 62.100 0.049 0.000 1.074 104 T CB -0.112 68.777 68.868 0.035 0.000 0.944 104 T HN 0.382 nan 8.240 nan 0.000 0.516 105 T N 0.819 115.415 114.554 0.071 0.000 2.859 105 T HA 0.594 4.939 4.350 -0.009 0.000 0.281 105 T C -0.160 174.515 174.700 -0.042 0.000 1.005 105 T CA -0.891 61.214 62.100 0.009 0.000 1.025 105 T CB 0.807 69.671 68.868 -0.007 0.000 0.977 105 T HN 0.162 nan 8.240 nan 0.000 0.458 106 L N 5.572 126.737 121.223 -0.097 0.000 2.453 106 L HA 0.246 4.580 4.340 -0.009 0.000 0.272 106 L C -1.239 175.437 176.870 -0.323 0.000 1.182 106 L CA -1.778 52.983 54.840 -0.131 0.000 0.858 106 L CB 0.639 42.642 42.059 -0.094 0.000 1.120 106 L HN 0.561 nan 8.230 nan 0.000 0.474 107 P HA -0.146 nan 4.420 nan 0.000 0.216 107 P C 1.448 178.484 177.300 -0.440 0.000 1.150 107 P CA 1.268 64.014 63.100 -0.591 0.000 0.837 107 P CB 0.155 31.743 31.700 -0.186 0.000 0.786 108 G N -0.036 108.623 108.800 -0.235 0.000 2.442 108 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.219 108 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.219 108 G C 1.488 176.280 174.900 -0.181 0.000 1.141 108 G CA 0.647 45.653 45.100 -0.158 0.000 0.763 108 G HN 0.283 nan 8.290 nan 0.000 0.554 109 E N 0.375 120.451 120.200 -0.207 0.000 2.031 109 E HA -0.035 4.310 4.350 -0.009 0.000 0.193 109 E C 2.978 179.452 176.600 -0.211 0.000 0.994 109 E CA 0.824 57.119 56.400 -0.175 0.000 0.800 109 E CB -0.191 29.418 29.700 -0.152 0.000 0.752 109 E HN 0.396 nan 8.360 nan 0.000 0.447 110 A N 1.418 124.029 122.820 -0.347 0.000 1.902 110 A HA -0.116 4.198 4.320 -0.009 0.000 0.217 110 A C 2.373 179.793 177.584 -0.272 0.000 1.181 110 A CA 1.690 53.536 52.037 -0.318 0.000 0.623 110 A CB -0.646 18.055 19.000 -0.499 0.000 0.818 110 A HN 0.299 nan 8.150 nan 0.000 0.443 111 A N -0.098 122.504 122.820 -0.363 0.000 1.883 111 A HA -0.192 4.123 4.320 -0.009 0.000 0.217 111 A C 2.119 179.631 177.584 -0.119 0.000 1.186 111 A CA 1.971 53.816 52.037 -0.320 0.000 0.624 111 A CB -0.471 18.294 19.000 -0.392 0.000 0.822 111 A HN 0.539 nan 8.150 nan 0.000 0.444 112 K N -0.535 119.807 120.400 -0.096 0.000 2.057 112 K HA -0.056 4.258 4.320 -0.009 0.000 0.207 112 K C 1.802 178.389 176.600 -0.023 0.000 1.049 112 K CA 1.578 57.844 56.287 -0.036 0.000 0.931 112 K CB -0.368 32.108 32.500 -0.039 0.000 0.714 112 K HN 0.537 nan 8.250 nan 0.000 0.440 113 I N 0.681 121.224 120.570 -0.045 0.000 2.179 113 I HA -0.289 3.876 4.170 -0.009 0.000 0.242 113 I C 2.124 178.244 176.117 0.006 0.000 1.088 113 I CA 1.417 62.704 61.300 -0.023 0.000 1.357 113 I CB -0.390 37.589 38.000 -0.036 0.000 1.051 113 I HN 0.199 nan 8.210 nan 0.000 0.409 114 T N -0.167 114.385 114.554 -0.003 0.000 2.812 114 T HA -0.104 4.241 4.350 -0.009 0.000 0.264 114 T C 1.784 176.522 174.700 0.064 0.000 1.042 114 T CA 0.933 63.053 62.100 0.034 0.000 1.140 114 T CB -0.174 68.705 68.868 0.018 0.000 0.870 114 T HN 0.291 nan 8.240 nan 0.000 0.445 115 E N 1.457 121.694 120.200 0.062 0.000 2.110 115 E HA -0.062 4.283 4.350 -0.009 0.000 0.193 115 E C 2.581 179.233 176.600 0.087 0.000 0.988 115 E CA 1.146 57.600 56.400 0.090 0.000 0.804 115 E CB -0.369 29.392 29.700 0.102 0.000 0.745 115 E HN 0.524 nan 8.360 nan 0.000 0.458 116 A N 1.270 124.134 122.820 0.073 0.000 1.898 116 A HA -0.141 4.174 4.320 -0.009 0.000 0.216 116 A C 2.240 179.899 177.584 0.125 0.000 1.181 116 A CA 1.018 53.105 52.037 0.083 0.000 0.620 116 A CB -0.572 18.457 19.000 0.050 0.000 0.819 116 A HN 0.210 nan 8.150 nan 0.000 0.442 117 L N -0.220 121.074 121.223 0.119 0.000 2.083 117 L HA -0.080 4.255 4.340 -0.009 0.000 0.209 117 L C 2.702 179.710 176.870 0.232 0.000 1.083 117 L CA 1.996 56.945 54.840 0.181 0.000 0.752 117 L CB -0.727 41.432 42.059 0.167 0.000 0.899 117 L HN 0.366 nan 8.230 nan 0.000 0.433 118 A N -0.900 122.015 122.820 0.158 0.000 1.877 118 A HA -0.222 4.093 4.320 -0.009 0.000 0.216 118 A C 2.027 179.692 177.584 0.135 0.000 1.186 118 A CA 1.875 53.989 52.037 0.129 0.000 0.620 118 A CB -0.817 18.233 19.000 0.083 0.000 0.822 118 A HN 0.488 nan 8.150 nan 0.000 0.443 119 D N -1.625 118.856 120.400 0.135 0.000 2.123 119 D HA -0.174 4.460 4.640 -0.009 0.000 0.196 119 D C 1.675 178.069 176.300 0.158 0.000 0.992 119 D CA 1.656 55.729 54.000 0.122 0.000 0.833 119 D CB -0.510 40.356 40.800 0.110 0.000 0.954 119 D HN 0.603 nan 8.370 nan 0.000 0.455 120 Y N 1.475 121.825 120.300 0.083 0.000 2.081 120 Y HA -0.219 4.329 4.550 -0.005 0.000 0.280 120 Y C 2.259 178.232 175.900 0.123 0.000 1.163 120 Y CA 1.524 59.684 58.100 0.100 0.000 1.135 120 Y CB -0.557 37.974 38.460 0.117 0.000 0.970 120 Y HN -0.081 nan 8.280 nan 0.000 0.498 121 L N -1.053 120.277 121.223 0.179 0.000 2.079 121 L HA -0.241 4.094 4.340 -0.009 0.000 0.210 121 L C 2.368 179.298 176.870 0.100 0.000 1.081 121 L CA 1.146 56.052 54.840 0.110 0.000 0.752 121 L CB -0.721 41.454 42.059 0.194 0.000 0.896 121 L HN 0.170 nan 8.230 nan 0.000 0.433 122 V N 0.090 120.052 119.914 0.079 0.000 2.343 122 V HA -0.213 3.902 4.120 -0.009 0.000 0.247 122 V C 2.617 178.714 176.094 0.005 0.000 1.051 122 V CA 2.021 64.349 62.300 0.047 0.000 1.036 122 V CB -1.226 30.619 31.823 0.038 0.000 0.654 122 V HN 0.575 nan 8.190 nan 0.000 0.451 123 G N -0.369 108.419 108.800 -0.019 0.000 2.432 123 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.219 123 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.219 123 G C 1.601 176.449 174.900 -0.087 0.000 1.135 123 G CA 1.205 46.276 45.100 -0.048 0.000 0.767 123 G HN 0.416 nan 8.290 nan 0.000 0.550 124 V N 0.348 120.179 119.914 -0.138 0.000 2.667 124 V HA 0.283 4.398 4.120 -0.009 0.000 0.252 124 V C 2.126 178.202 176.094 -0.030 0.000 1.065 124 V CA 1.627 63.870 62.300 -0.095 0.000 1.083 124 V CB -0.300 31.449 31.823 -0.123 0.000 0.692 124 V HN 0.836 nan 8.190 nan 0.000 0.468 125 G N -2.061 106.720 108.800 -0.032 0.000 2.151 125 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.140 125 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.140 125 G C -0.265 174.495 174.900 -0.233 0.000 1.020 125 G CA -0.355 44.658 45.100 -0.145 0.000 0.688 125 G HN 0.396 nan 8.290 nan 0.000 0.500 126 Y N 0.000 120.325 120.300 0.042 0.000 2.660 126 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 126 Y CA 0.000 58.173 58.100 0.121 0.000 1.940 126 Y CB 0.000 38.607 38.460 0.245 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758