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 2hfo_1_E DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY E 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.332 176.300 0.053 0.000 1.140 4 M CA 0.000 55.315 55.300 0.025 0.000 0.988 4 M CB 0.000 32.607 32.600 0.012 0.000 1.302 5 S N 0.829 116.580 115.700 0.085 0.000 2.562 5 S HA 0.553 5.023 4.470 -0.000 0.000 0.281 5 S C -0.684 174.054 174.600 0.230 0.000 1.333 5 S CA -0.543 57.756 58.200 0.164 0.000 1.052 5 S CB 0.242 63.598 63.200 0.260 0.000 0.884 5 S HN 0.538 nan 8.310 nan 0.000 0.506 6 L N 5.724 127.053 121.223 0.177 0.000 2.477 6 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 6 L C -1.133 175.872 176.870 0.225 0.000 1.157 6 L CA 0.670 55.610 54.840 0.166 0.000 0.889 6 L CB -0.456 41.654 42.059 0.084 0.000 1.158 6 L HN 0.606 nan 8.230 nan 0.000 0.473 7 Y N 4.428 124.748 120.300 0.032 0.000 2.570 7 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 7 Y C -0.136 175.788 175.900 0.041 0.000 1.014 7 Y CA -0.818 57.301 58.100 0.031 0.000 1.063 7 Y CB 1.565 40.041 38.460 0.027 0.000 1.272 7 Y HN 0.581 nan 8.280 nan 0.000 0.477 8 R N 3.110 123.662 120.500 0.088 0.000 2.561 8 R HA 0.708 5.048 4.340 -0.000 0.000 0.297 8 R C -2.291 174.063 176.300 0.089 0.000 0.969 8 R CA -0.724 55.429 56.100 0.089 0.000 0.879 8 R CB 1.330 31.662 30.300 0.053 0.000 1.178 8 R HN 0.796 nan 8.270 nan 0.000 0.445 9 L N 5.981 127.255 121.223 0.085 0.000 2.362 9 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 9 L C -1.452 175.442 176.870 0.039 0.000 0.998 9 L CA -0.708 54.157 54.840 0.042 0.000 0.820 9 L CB 1.606 43.660 42.059 -0.008 0.000 1.270 9 L HN 0.676 nan 8.230 nan 0.000 0.415 10 I N 5.166 125.748 120.570 0.020 0.000 2.433 10 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 10 I C -1.077 175.079 176.117 0.066 0.000 1.001 10 I CA -0.675 60.631 61.300 0.010 0.000 1.119 10 I CB 1.637 39.626 38.000 -0.018 0.000 1.289 10 I HN 0.598 nan 8.210 nan 0.000 0.438 11 Y N 3.733 124.023 120.300 -0.017 0.000 2.615 11 Y HA 0.837 5.387 4.550 -0.000 0.000 0.341 11 Y C -0.782 175.163 175.900 0.075 0.000 1.089 11 Y CA -1.096 57.017 58.100 0.020 0.000 1.049 11 Y CB 1.460 39.960 38.460 0.067 0.000 1.296 11 Y HN 0.552 nan 8.280 nan 0.000 0.470 12 S N 0.906 116.678 115.700 0.119 0.000 2.632 12 S HA 0.947 5.416 4.470 -0.000 0.000 0.289 12 S C -0.952 173.815 174.600 0.279 0.000 1.115 12 S CA -0.092 58.143 58.200 0.059 0.000 0.889 12 S CB 1.588 64.806 63.200 0.030 0.000 1.116 12 S HN 1.631 nan 8.310 nan 0.000 0.486 13 S N 0.345 116.203 115.700 0.263 0.000 2.643 13 S HA 0.607 5.076 4.470 -0.000 0.000 0.270 13 S C -2.031 172.667 174.600 0.163 0.000 1.166 13 S CA -0.998 57.333 58.200 0.219 0.000 0.815 13 S CB 1.289 64.647 63.200 0.263 0.000 1.139 13 S HN 0.650 nan 8.310 nan 0.000 0.472 14 Q N 1.111 120.889 119.800 -0.037 0.000 2.340 14 Q HA 0.503 4.843 4.340 -0.000 0.000 0.259 14 Q C 0.436 176.408 176.000 -0.046 0.000 0.964 14 Q CA -0.191 55.523 55.803 -0.149 0.000 0.900 14 Q CB 1.082 29.569 28.738 -0.419 0.000 1.228 14 Q HN 0.964 nan 8.270 nan 0.000 0.449 15 G N 2.280 111.200 108.800 0.199 0.000 2.544 15 G HA2 0.354 4.314 3.960 -0.000 0.000 0.242 15 G HA3 0.354 4.314 3.960 -0.000 0.000 0.242 15 G C 0.410 175.431 174.900 0.201 0.000 1.247 15 G CA -0.573 44.742 45.100 0.358 0.000 0.840 15 G HN 0.689 nan 8.290 nan 0.000 0.578 16 I N 0.205 120.918 120.570 0.238 0.000 2.836 16 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 16 I C -1.432 174.771 176.117 0.144 0.000 1.174 16 I CA -1.557 59.868 61.300 0.208 0.000 1.405 16 I CB 0.483 38.590 38.000 0.177 0.000 1.385 16 I HN 0.240 nan 8.210 nan 0.000 0.594 17 P HA -0.211 nan 4.420 nan 0.000 0.218 17 P C 0.501 177.843 177.300 0.069 0.000 1.154 17 P CA 1.659 64.812 63.100 0.087 0.000 0.872 17 P CB -0.017 31.725 31.700 0.070 0.000 0.790 18 N N -0.779 117.955 118.700 0.057 0.000 2.535 18 N HA 0.161 4.901 4.740 -0.000 0.000 0.294 18 N C -0.400 175.121 175.510 0.019 0.000 1.408 18 N CA -0.180 52.892 53.050 0.038 0.000 0.927 18 N CB 0.124 38.627 38.487 0.027 0.000 1.276 18 N HN 0.133 nan 8.380 nan 0.000 0.505 19 L N 1.712 122.939 121.223 0.007 0.000 2.499 19 L HA 0.011 4.351 4.340 -0.000 0.000 0.273 19 L C 1.234 178.063 176.870 -0.068 0.000 1.195 19 L CA 0.404 55.203 54.840 -0.068 0.000 0.882 19 L CB 0.229 42.159 42.059 -0.214 0.000 1.133 19 L HN 0.276 nan 8.230 nan 0.000 0.483 20 Q N 5.209 124.972 119.800 -0.062 0.000 2.193 20 Q HA 0.341 4.681 4.340 -0.000 0.000 0.246 20 Q C -2.033 173.929 176.000 -0.063 0.000 0.959 20 Q CA -1.624 54.153 55.803 -0.042 0.000 0.904 20 Q CB -0.067 28.656 28.738 -0.024 0.000 1.238 20 Q HN 0.493 nan 8.270 nan 0.000 0.469 21 P HA -0.207 nan 4.420 nan 0.000 0.217 21 P C 1.156 178.433 177.300 -0.039 0.000 1.148 21 P CA 1.405 64.485 63.100 -0.034 0.000 0.828 21 P CB 0.442 32.137 31.700 -0.010 0.000 0.783 22 Q N 0.100 119.880 119.800 -0.034 0.000 2.170 22 Q HA -0.166 4.174 4.340 -0.000 0.000 0.203 22 Q C 1.737 177.711 176.000 -0.043 0.000 0.976 22 Q CA 1.641 57.425 55.803 -0.032 0.000 0.858 22 Q CB -0.994 27.729 28.738 -0.024 0.000 0.907 22 Q HN 0.273 nan 8.270 nan 0.000 0.433 23 D N -0.597 119.770 120.400 -0.055 0.000 2.178 23 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 23 D C 1.690 177.944 176.300 -0.076 0.000 0.980 23 D CA 1.136 55.097 54.000 -0.064 0.000 0.842 23 D CB 0.134 40.893 40.800 -0.069 0.000 0.948 23 D HN 0.335 nan 8.370 nan 0.000 0.472 24 L N 0.882 122.056 121.223 -0.082 0.000 2.179 24 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 24 L C 2.934 179.770 176.870 -0.056 0.000 1.096 24 L CA 1.202 56.001 54.840 -0.067 0.000 0.779 24 L CB -0.569 41.450 42.059 -0.066 0.000 0.922 24 L HN -0.045 nan 8.230 nan 0.000 0.443 25 K N 0.704 121.074 120.400 -0.049 0.000 2.009 25 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 25 K C 1.917 178.489 176.600 -0.046 0.000 1.049 25 K CA 2.204 58.465 56.287 -0.042 0.000 0.929 25 K CB -2.041 30.439 32.500 -0.032 0.000 0.714 25 K HN 0.501 nan 8.250 nan 0.000 0.440 26 D N 0.932 121.303 120.400 -0.049 0.000 2.103 26 D HA -0.129 4.511 4.640 -0.000 0.000 0.190 26 D C 2.090 178.351 176.300 -0.066 0.000 0.997 26 D CA 1.898 55.867 54.000 -0.051 0.000 0.833 26 D CB -0.440 40.330 40.800 -0.050 0.000 0.961 26 D HN 0.514 nan 8.370 nan 0.000 0.447 27 I N -0.085 120.432 120.570 -0.088 0.000 2.091 27 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 27 I C 2.913 178.976 176.117 -0.090 0.000 1.046 27 I CA 1.339 62.568 61.300 -0.118 0.000 1.306 27 I CB -0.300 37.596 38.000 -0.173 0.000 1.018 27 I HN 0.282 nan 8.210 nan 0.000 0.404 28 L N 0.519 121.697 121.223 -0.075 0.000 1.990 28 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 28 L C 3.114 179.955 176.870 -0.048 0.000 1.072 28 L CA 2.382 57.184 54.840 -0.064 0.000 0.755 28 L CB -0.833 41.189 42.059 -0.062 0.000 0.889 28 L HN 0.422 nan 8.230 nan 0.000 0.432 29 E N -0.785 119.390 120.200 -0.042 0.000 2.058 29 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 29 E C 2.091 178.675 176.600 -0.027 0.000 0.997 29 E CA 1.730 58.112 56.400 -0.029 0.000 0.801 29 E CB -1.050 28.634 29.700 -0.026 0.000 0.746 29 E HN 0.554 nan 8.360 nan 0.000 0.450 30 S N 0.784 116.462 115.700 -0.037 0.000 2.359 30 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 30 S C 2.541 177.124 174.600 -0.028 0.000 1.039 30 S CA 2.308 60.487 58.200 -0.035 0.000 1.042 30 S CB -0.406 62.764 63.200 -0.050 0.000 0.915 30 S HN 0.842 nan 8.310 nan 0.000 0.439 31 S N 1.410 117.089 115.700 -0.035 0.000 2.368 31 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 31 S C 1.771 176.370 174.600 -0.001 0.000 1.030 31 S CA 1.064 59.252 58.200 -0.020 0.000 0.999 31 S CB -0.603 62.578 63.200 -0.030 0.000 0.844 31 S HN 0.556 nan 8.310 nan 0.000 0.459 32 Q N 1.086 120.884 119.800 -0.003 0.000 2.297 32 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 32 Q C 2.484 178.493 176.000 0.015 0.000 0.962 32 Q CA 1.198 57.008 55.803 0.012 0.000 0.879 32 Q CB -0.140 28.603 28.738 0.007 0.000 0.947 32 Q HN 0.827 nan 8.270 nan 0.000 0.462 33 R N -0.170 120.333 120.500 0.006 0.000 2.080 33 R HA 0.050 4.390 4.340 -0.000 0.000 0.222 33 R C 1.475 177.781 176.300 0.010 0.000 1.107 33 R CA 1.106 57.210 56.100 0.007 0.000 0.980 33 R CB -0.194 30.107 30.300 0.001 0.000 0.879 33 R HN 0.104 nan 8.270 nan 0.000 0.439 34 N N 0.795 119.499 118.700 0.007 0.000 2.290 34 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 34 N C 1.091 176.612 175.510 0.019 0.000 1.016 34 N CA 0.931 53.987 53.050 0.009 0.000 0.871 34 N CB -0.275 38.214 38.487 0.003 0.000 0.987 34 N HN 0.263 nan 8.380 nan 0.000 0.431 35 N N 1.144 119.859 118.700 0.026 0.000 2.142 35 N HA -0.017 4.723 4.740 -0.000 0.000 0.186 35 N C -1.028 174.509 175.510 0.044 0.000 1.023 35 N CA 0.774 53.847 53.050 0.039 0.000 0.852 35 N CB -1.413 37.103 38.487 0.048 0.000 0.998 35 N HN 0.200 nan 8.380 nan 0.000 0.424 36 P HA -0.146 nan 4.420 nan 0.000 0.215 36 P C 1.050 178.370 177.300 0.035 0.000 1.163 36 P CA 1.936 65.061 63.100 0.042 0.000 0.894 36 P CB -0.101 31.622 31.700 0.038 0.000 0.791 37 A N -0.797 122.040 122.820 0.028 0.000 1.969 37 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 37 A C 1.905 179.504 177.584 0.025 0.000 1.169 37 A CA 1.655 53.706 52.037 0.023 0.000 0.635 37 A CB -1.217 17.794 19.000 0.018 0.000 0.810 37 A HN 0.151 nan 8.150 nan 0.000 0.445 38 N N -0.573 118.144 118.700 0.028 0.000 2.398 38 N HA 0.123 4.863 4.740 -0.000 0.000 0.188 38 N C 1.110 176.643 175.510 0.038 0.000 1.122 38 N CA 0.929 53.998 53.050 0.031 0.000 0.866 38 N CB 0.091 38.597 38.487 0.032 0.000 0.970 38 N HN 0.595 nan 8.380 nan 0.000 0.462 39 G N 0.812 109.636 108.800 0.041 0.000 2.225 39 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 39 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 39 G C -0.051 174.886 174.900 0.061 0.000 1.024 39 G CA -0.122 45.006 45.100 0.048 0.000 0.784 39 G HN 0.223 nan 8.290 nan 0.000 0.507 40 I N 1.595 122.204 120.570 0.064 0.000 2.365 40 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 40 I C 1.032 177.204 176.117 0.091 0.000 1.004 40 I CA 0.344 61.690 61.300 0.077 0.000 1.311 40 I CB 0.902 38.945 38.000 0.071 0.000 1.401 40 I HN 0.340 nan 8.210 nan 0.000 0.491 41 T N 1.851 116.472 114.554 0.111 0.000 2.916 41 T HA 0.943 5.293 4.350 -0.000 0.000 0.292 41 T C -0.123 174.665 174.700 0.148 0.000 1.064 41 T CA -0.583 61.605 62.100 0.146 0.000 1.011 41 T CB 2.723 71.689 68.868 0.165 0.000 1.152 41 T HN 0.959 nan 8.240 nan 0.000 0.510 42 G N -0.037 108.870 108.800 0.177 0.000 2.360 42 G HA2 0.477 4.437 3.960 -0.000 0.000 0.276 42 G HA3 0.477 4.437 3.960 -0.000 0.000 0.276 42 G C -2.459 172.458 174.900 0.029 0.000 1.256 42 G CA -0.263 44.860 45.100 0.039 0.000 0.890 42 G HN 1.276 nan 8.290 nan 0.000 0.486 43 L N -0.762 120.343 121.223 -0.197 0.000 2.505 43 L HA 0.927 5.267 4.340 -0.000 0.000 0.259 43 L C -1.896 174.870 176.870 -0.174 0.000 0.952 43 L CA -0.808 53.938 54.840 -0.157 0.000 0.840 43 L CB 2.012 43.975 42.059 -0.161 0.000 1.358 43 L HN 1.032 nan 8.230 nan 0.000 0.409 44 L N 4.315 125.465 121.223 -0.123 0.000 2.362 44 L HA 0.808 5.148 4.340 -0.000 0.000 0.275 44 L C -1.299 175.558 176.870 -0.021 0.000 0.998 44 L CA 0.006 54.809 54.840 -0.062 0.000 0.820 44 L CB 1.657 43.695 42.059 -0.034 0.000 1.270 44 L HN 0.798 nan 8.230 nan 0.000 0.415 45 C N 3.797 123.125 119.300 0.045 0.000 2.456 45 C HA 0.537 4.997 4.460 -0.000 0.000 0.325 45 C C -0.932 174.158 174.990 0.167 0.000 1.217 45 C CA -0.740 58.324 59.018 0.076 0.000 1.687 45 C CB 1.033 28.829 27.740 0.093 0.000 2.270 45 C HN 0.719 nan 8.230 nan 0.000 0.499 46 Y N 1.838 122.121 120.300 -0.029 0.000 2.328 46 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 46 Y C 0.037 175.828 175.900 -0.180 0.000 0.960 46 Y CA -0.211 57.768 58.100 -0.202 0.000 1.134 46 Y CB 1.339 39.653 38.460 -0.243 0.000 1.166 46 Y HN 0.614 nan 8.280 nan 0.000 0.464 47 S N 5.628 120.861 115.700 -0.778 0.000 2.532 47 S HA 0.495 4.965 4.470 -0.000 0.000 0.256 47 S C -0.574 173.509 174.600 -0.861 0.000 1.298 47 S CA -0.479 57.341 58.200 -0.633 0.000 1.166 47 S CB -0.560 62.442 63.200 -0.330 0.000 1.022 47 S HN 0.971 nan 8.310 nan 0.000 0.480 48 K N 4.381 124.143 120.400 -1.062 0.000 2.476 48 K HA 0.098 4.418 4.320 -0.000 0.000 0.273 48 K C -1.841 174.521 176.600 -0.397 0.000 1.056 48 K CA 0.088 55.916 56.287 -0.765 0.000 1.150 48 K CB -1.071 31.249 32.500 -0.299 0.000 0.838 48 K HN 0.663 nan 8.250 nan 0.000 0.486 49 P HA 0.244 nan 4.420 nan 0.000 0.267 49 P C -0.128 177.005 177.300 -0.279 0.000 1.289 49 P CA 0.431 63.398 63.100 -0.222 0.000 0.866 49 P CB 0.554 32.216 31.700 -0.064 0.000 1.309 50 A N 0.052 122.634 122.820 -0.397 0.000 2.293 50 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 50 A C -0.681 176.703 177.584 -0.333 0.000 1.119 50 A CA -0.392 51.491 52.037 -0.257 0.000 0.823 50 A CB 0.234 19.138 19.000 -0.159 0.000 1.097 50 A HN -0.002 nan 8.150 nan 0.000 0.491 51 F N 0.430 120.425 119.950 0.074 0.000 2.422 51 F HA 0.564 5.091 4.527 -0.000 0.000 0.333 51 F C -0.069 175.687 175.800 -0.073 0.000 1.095 51 F CA -0.555 57.485 58.000 0.067 0.000 1.038 51 F CB 1.948 41.031 39.000 0.138 0.000 1.156 51 F HN 0.400 nan 8.300 nan 0.000 0.483 52 L N 3.753 125.025 121.223 0.082 0.000 2.404 52 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 52 L C -1.049 175.717 176.870 -0.173 0.000 0.980 52 L CA -0.242 54.540 54.840 -0.096 0.000 0.836 52 L CB 1.551 43.584 42.059 -0.043 0.000 1.238 52 L HN 0.697 nan 8.230 nan 0.000 0.408 53 Q N 3.042 122.585 119.800 -0.429 0.000 2.394 53 Q HA 0.736 5.076 4.340 -0.000 0.000 0.273 53 Q C -2.017 173.815 176.000 -0.279 0.000 1.089 53 Q CA -0.734 54.861 55.803 -0.348 0.000 0.812 53 Q CB 2.812 31.345 28.738 -0.342 0.000 1.353 53 Q HN 0.584 nan 8.270 nan 0.000 0.438 54 V N 5.278 125.053 119.914 -0.231 0.000 2.495 54 V HA 0.620 4.739 4.120 -0.000 0.000 0.298 54 V C -1.458 174.565 176.094 -0.119 0.000 1.031 54 V CA -0.536 61.643 62.300 -0.203 0.000 0.871 54 V CB 1.459 33.033 31.823 -0.415 0.000 0.988 54 V HN 0.799 nan 8.190 nan 0.000 0.432 55 L N 6.041 127.268 121.223 0.007 0.000 2.365 55 L HA 0.713 5.053 4.340 -0.000 0.000 0.273 55 L C -0.453 176.470 176.870 0.089 0.000 1.000 55 L CA -0.493 54.386 54.840 0.065 0.000 0.819 55 L CB 2.222 44.356 42.059 0.125 0.000 1.284 55 L HN 0.627 nan 8.230 nan 0.000 0.418 56 E N 1.071 121.337 120.200 0.110 0.000 2.288 56 E HA 0.841 5.191 4.350 -0.000 0.000 0.268 56 E C -0.448 176.224 176.600 0.121 0.000 0.885 56 E CA -0.806 55.674 56.400 0.132 0.000 0.767 56 E CB 2.879 32.674 29.700 0.158 0.000 1.220 56 E HN 0.756 nan 8.360 nan 0.000 0.427 57 G N 1.159 110.035 108.800 0.126 0.000 2.343 57 G HA2 0.004 3.964 3.960 -0.000 0.000 0.289 57 G HA3 0.004 3.964 3.960 -0.000 0.000 0.289 57 G C -1.352 173.618 174.900 0.116 0.000 1.295 57 G CA -1.070 44.093 45.100 0.105 0.000 0.869 57 G HN 0.483 nan 8.290 nan 0.000 0.522 58 E N -0.604 119.644 120.200 0.080 0.000 2.452 58 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 58 E C 1.676 178.288 176.600 0.020 0.000 0.987 58 E CA 0.420 56.856 56.400 0.060 0.000 0.926 58 E CB 0.883 30.602 29.700 0.032 0.000 0.934 58 E HN 0.723 nan 8.360 nan 0.000 0.452 59 C N 4.164 123.428 119.300 -0.059 0.000 2.375 59 C HA -0.296 4.164 4.460 -0.000 0.000 0.274 59 C C 2.568 177.443 174.990 -0.192 0.000 1.190 59 C CA 2.228 61.039 59.018 -0.345 0.000 1.775 59 C CB -1.139 26.169 27.740 -0.721 0.000 2.067 59 C HN 0.950 nan 8.230 nan 0.000 0.463 60 E N -0.723 119.410 120.200 -0.111 0.000 2.085 60 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 60 E C 1.920 178.512 176.600 -0.013 0.000 0.994 60 E CA 1.778 58.143 56.400 -0.059 0.000 0.801 60 E CB -0.704 28.973 29.700 -0.040 0.000 0.743 60 E HN 0.849 nan 8.360 nan 0.000 0.453 61 Q N -0.279 119.522 119.800 0.003 0.000 2.137 61 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 61 Q C 2.542 178.573 176.000 0.051 0.000 0.960 61 Q CA 1.204 57.025 55.803 0.029 0.000 0.847 61 Q CB -0.281 28.477 28.738 0.032 0.000 0.915 61 Q HN 0.486 nan 8.270 nan 0.000 0.448 62 V N 2.065 122.009 119.914 0.050 0.000 2.295 62 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 62 V C 1.706 177.864 176.094 0.106 0.000 1.049 62 V CA 2.068 64.416 62.300 0.079 0.000 1.024 62 V CB -0.719 31.158 31.823 0.090 0.000 0.648 62 V HN 0.377 nan 8.190 nan 0.000 0.447 63 N N -0.295 118.461 118.700 0.093 0.000 2.084 63 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 63 N C 1.965 177.666 175.510 0.318 0.000 1.030 63 N CA 1.340 54.526 53.050 0.228 0.000 0.849 63 N CB -0.217 38.373 38.487 0.172 0.000 1.012 63 N HN 0.422 nan 8.380 nan 0.000 0.423 64 E N 0.134 120.427 120.200 0.156 0.000 2.086 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 64 E C 1.555 178.215 176.600 0.100 0.000 1.012 64 E CA 1.476 57.941 56.400 0.108 0.000 0.812 64 E CB -0.100 29.630 29.700 0.050 0.000 0.743 64 E HN 0.408 nan 8.360 nan 0.000 0.453 65 T N -0.111 114.498 114.554 0.092 0.000 2.732 65 T HA -0.151 4.199 4.350 -0.000 0.000 0.261 65 T C 1.643 176.366 174.700 0.039 0.000 1.040 65 T CA 1.280 63.417 62.100 0.062 0.000 1.145 65 T CB -0.665 68.246 68.868 0.071 0.000 0.866 65 T HN 0.322 nan 8.240 nan 0.000 0.427 66 Y N 1.764 122.022 120.300 -0.070 0.000 2.114 66 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 66 Y C 2.576 178.299 175.900 -0.296 0.000 1.165 66 Y CA 1.798 59.760 58.100 -0.230 0.000 1.148 66 Y CB -0.318 37.959 38.460 -0.304 0.000 0.972 66 Y HN 0.393 nan 8.280 nan 0.000 0.504 67 H N -0.622 118.351 119.070 -0.162 0.000 2.524 67 H HA -0.060 4.496 4.556 -0.000 0.000 0.282 67 H C 2.283 177.490 175.328 -0.200 0.000 1.016 67 H CA 1.287 57.199 56.048 -0.227 0.000 1.270 67 H CB -0.067 29.654 29.762 -0.069 0.000 1.394 67 H HN 0.397 nan 8.280 nan 0.000 0.568 68 R N 0.883 121.347 120.500 -0.060 0.000 2.057 68 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 68 R C 2.372 178.600 176.300 -0.120 0.000 1.136 68 R CA 0.725 56.785 56.100 -0.065 0.000 0.952 68 R CB -0.127 30.154 30.300 -0.031 0.000 0.848 68 R HN 0.119 nan 8.270 nan 0.000 0.430 69 I N 0.421 120.891 120.570 -0.167 0.000 2.248 69 I HA -0.291 3.878 4.170 -0.000 0.000 0.248 69 I C 2.096 178.137 176.117 -0.126 0.000 1.107 69 I CA 1.047 62.258 61.300 -0.148 0.000 1.373 69 I CB -0.159 37.748 38.000 -0.156 0.000 1.055 69 I HN 0.100 nan 8.210 nan 0.000 0.418 70 V N 0.412 120.098 119.914 -0.379 0.000 2.626 70 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 70 V C 2.231 178.217 176.094 -0.181 0.000 1.067 70 V CA 1.641 63.698 62.300 -0.405 0.000 1.081 70 V CB -0.511 30.935 31.823 -0.628 0.000 0.686 70 V HN 0.517 nan 8.190 nan 0.000 0.468 71 Q N -0.785 118.945 119.800 -0.116 0.000 2.436 71 Q HA -0.044 4.296 4.340 -0.000 0.000 0.209 71 Q C 0.867 176.862 176.000 -0.009 0.000 0.965 71 Q CA 0.184 55.955 55.803 -0.053 0.000 0.910 71 Q CB -0.021 28.690 28.738 -0.044 0.000 0.980 71 Q HN 0.572 nan 8.270 nan 0.000 0.491 72 D N 0.901 121.316 120.400 0.025 0.000 2.458 72 D HA -0.027 4.613 4.640 -0.000 0.000 0.243 72 D C 0.820 177.187 176.300 0.113 0.000 1.146 72 D CA 0.513 54.541 54.000 0.047 0.000 0.877 72 D CB 0.993 41.788 40.800 -0.010 0.000 1.176 72 D HN 0.336 nan 8.370 nan 0.000 0.461 73 E N 3.786 124.024 120.200 0.063 0.000 2.478 73 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 73 E C 1.763 178.432 176.600 0.114 0.000 1.046 73 E CA 0.663 57.111 56.400 0.080 0.000 0.870 73 E CB -0.300 29.426 29.700 0.042 0.000 0.818 73 E HN 0.510 nan 8.360 nan 0.000 0.527 74 R N -0.621 119.936 120.500 0.094 0.000 2.310 74 R HA 0.170 4.510 4.340 -0.000 0.000 0.202 74 R C 0.507 176.942 176.300 0.224 0.000 0.933 74 R CA 0.748 56.901 56.100 0.087 0.000 1.054 74 R CB -0.140 30.137 30.300 -0.038 0.000 0.985 74 R HN 0.877 nan 8.270 nan 0.000 0.489 75 H N -2.620 116.506 119.070 0.094 0.000 2.981 75 H HA 0.405 4.960 4.556 -0.000 0.000 0.327 75 H C -1.221 174.182 175.328 0.124 0.000 1.342 75 H CA -1.366 54.754 56.048 0.120 0.000 1.123 75 H CB 1.183 31.041 29.762 0.160 0.000 1.851 75 H HN 0.085 nan 8.280 nan 0.000 0.531 76 H N -1.924 117.176 119.070 0.049 0.000 3.017 76 H HA 0.527 5.083 4.556 -0.000 0.000 0.346 76 H C -0.842 174.452 175.328 -0.055 0.000 1.286 76 H CA -0.650 55.366 56.048 -0.054 0.000 1.120 76 H CB 1.396 31.166 29.762 0.013 0.000 1.860 76 H HN 0.817 nan 8.280 nan 0.000 0.542 77 S N 0.646 116.418 115.700 0.120 0.000 3.697 77 S HA -0.118 4.352 4.470 -0.000 0.000 0.388 77 S C -2.529 172.084 174.600 0.021 0.000 0.941 77 S CA 0.317 58.574 58.200 0.096 0.000 1.247 77 S CB -1.975 61.344 63.200 0.199 0.000 0.904 77 S HN 0.865 nan 8.310 nan 0.000 0.518 78 P HA 0.258 nan 4.420 nan 0.000 0.276 78 P C -0.575 176.795 177.300 0.116 0.000 1.230 78 P CA -0.030 63.086 63.100 0.026 0.000 0.776 78 P CB 0.612 32.233 31.700 -0.133 0.000 0.888 79 Q N 3.024 122.936 119.800 0.186 0.000 2.341 79 Q HA 0.417 4.756 4.340 -0.000 0.000 0.268 79 Q C 0.067 176.167 176.000 0.168 0.000 1.013 79 Q CA -0.781 55.107 55.803 0.142 0.000 0.798 79 Q CB 1.733 30.532 28.738 0.102 0.000 1.253 79 Q HN 0.497 nan 8.270 nan 0.000 0.457 80 I N 3.120 123.743 120.570 0.087 0.000 2.517 80 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 80 I C 1.344 177.479 176.117 0.031 0.000 1.106 80 I CA 0.287 61.594 61.300 0.012 0.000 1.402 80 I CB 0.396 38.335 38.000 -0.102 0.000 1.399 80 I HN 0.603 nan 8.210 nan 0.000 0.535 81 I N 4.040 124.632 120.570 0.036 0.000 2.731 81 I HA 0.138 4.308 4.170 -0.000 0.000 0.260 81 I C 0.833 176.955 176.117 0.009 0.000 1.138 81 I CA 0.704 62.017 61.300 0.023 0.000 1.461 81 I CB 0.237 38.248 38.000 0.019 0.000 1.128 81 I HN 0.610 nan 8.210 nan 0.000 0.438 82 E N -0.414 119.786 120.200 0.000 0.000 2.354 82 E HA 0.319 4.669 4.350 -0.000 0.000 0.283 82 E C -1.977 174.618 176.600 -0.009 0.000 0.938 82 E CA -0.528 55.870 56.400 -0.004 0.000 0.777 82 E CB 2.728 32.426 29.700 -0.002 0.000 1.222 82 E HN 0.075 nan 8.360 nan 0.000 0.423 83 C N 6.165 125.466 119.300 0.001 0.000 2.516 83 C HA 0.829 5.289 4.460 -0.000 0.000 0.338 83 C C -1.283 173.719 174.990 0.019 0.000 1.132 83 C CA -0.304 58.738 59.018 0.039 0.000 1.310 83 C CB -0.088 27.688 27.740 0.060 0.000 1.898 83 C HN 0.767 nan 8.230 nan 0.000 0.452 84 M N 5.549 125.070 119.600 -0.131 0.000 2.603 84 M HA 0.639 5.119 4.480 -0.000 0.000 0.275 84 M C -3.074 172.665 176.300 -0.935 0.000 1.226 84 M CA -1.497 53.566 55.300 -0.396 0.000 0.870 84 M CB 1.563 34.043 32.600 -0.199 0.000 1.716 84 M HN 0.191 nan 8.290 nan 0.000 0.482 85 P HA 0.455 nan 4.420 nan 0.000 0.272 85 P C -1.095 175.999 177.300 -0.344 0.000 1.230 85 P CA -0.199 62.421 63.100 -0.801 0.000 0.788 85 P CB 0.360 31.833 31.700 -0.379 0.000 0.949 86 I N -2.141 118.315 120.570 -0.190 0.000 2.865 86 I HA 0.523 4.693 4.170 -0.000 0.000 0.302 86 I C 0.877 176.967 176.117 -0.045 0.000 1.140 86 I CA -1.241 60.005 61.300 -0.091 0.000 1.021 86 I CB 2.537 40.508 38.000 -0.049 0.000 1.233 86 I HN -0.011 nan 8.210 nan 0.000 0.427 87 R N 2.233 122.712 120.500 -0.034 0.000 2.153 87 R HA 0.111 4.451 4.340 -0.000 0.000 0.218 87 R C 0.154 176.445 176.300 -0.014 0.000 1.072 87 R CA 0.710 56.797 56.100 -0.021 0.000 0.990 87 R CB -0.505 29.781 30.300 -0.023 0.000 0.889 87 R HN 0.839 nan 8.270 nan 0.000 0.452 88 R N -0.837 119.654 120.500 -0.015 0.000 2.709 88 R HA 0.367 4.707 4.340 -0.000 0.000 0.270 88 R C -1.216 175.077 176.300 -0.012 0.000 1.038 88 R CA -0.832 55.259 56.100 -0.015 0.000 0.872 88 R CB 1.254 31.537 30.300 -0.029 0.000 1.259 88 R HN -0.223 nan 8.270 nan 0.000 0.473 89 R N 0.999 121.495 120.500 -0.007 0.000 2.582 89 R HA 0.195 4.535 4.340 -0.000 0.000 0.271 89 R C -0.161 176.099 176.300 -0.068 0.000 1.078 89 R CA -0.100 56.004 56.100 0.007 0.000 1.127 89 R CB 0.583 30.899 30.300 0.027 0.000 1.038 89 R HN 0.741 nan 8.270 nan 0.000 0.500 90 N N 0.028 118.659 118.700 -0.115 0.000 2.227 90 N HA 0.090 4.830 4.740 -0.000 0.000 0.196 90 N C -0.212 174.925 175.510 -0.622 0.000 1.142 90 N CA 0.111 52.923 53.050 -0.397 0.000 0.887 90 N CB 0.552 38.689 38.487 -0.584 0.000 1.022 90 N HN 0.398 nan 8.380 nan 0.000 0.500 91 F N 1.343 121.266 119.950 -0.045 0.000 2.708 91 F HA 0.218 4.745 4.527 -0.000 0.000 0.300 91 F C 1.768 177.530 175.800 -0.064 0.000 1.118 91 F CA -0.342 57.636 58.000 -0.038 0.000 1.307 91 F CB 0.363 39.412 39.000 0.082 0.000 0.986 91 F HN 0.017 nan 8.300 nan 0.000 0.522 92 E N 0.896 121.086 120.200 -0.018 0.000 2.204 92 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 92 E C 1.969 178.533 176.600 -0.059 0.000 0.990 92 E CA 1.662 58.055 56.400 -0.012 0.000 0.821 92 E CB -1.064 28.617 29.700 -0.032 0.000 0.750 92 E HN 0.407 nan 8.360 nan 0.000 0.477 93 V N -2.792 116.990 119.914 -0.220 0.000 2.759 93 V HA -0.018 4.102 4.120 -0.000 0.000 0.256 93 V C 0.553 176.568 176.094 -0.133 0.000 1.080 93 V CA 0.627 62.752 62.300 -0.293 0.000 1.101 93 V CB -0.875 30.623 31.823 -0.540 0.000 0.698 93 V HN 0.132 nan 8.190 nan 0.000 0.477 94 W N 1.374 122.720 121.300 0.077 0.000 2.411 94 W HA 0.598 5.258 4.660 0.000 0.000 0.317 94 W C 1.507 178.064 176.519 0.062 0.000 1.030 94 W CA -0.713 56.674 57.345 0.070 0.000 1.239 94 W CB 1.245 30.755 29.460 0.083 0.000 1.304 94 W HN 0.258 nan 8.180 nan 0.000 0.437 95 S N 2.289 118.146 115.700 0.261 0.000 2.370 95 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 95 S C 0.656 175.339 174.600 0.138 0.000 1.033 95 S CA 1.230 59.526 58.200 0.158 0.000 1.011 95 S CB 0.141 63.407 63.200 0.109 0.000 0.852 95 S HN 0.439 nan 8.310 nan 0.000 0.457 96 M N -0.186 119.491 119.600 0.128 0.000 2.449 96 M HA 0.560 5.040 4.480 -0.000 0.000 0.291 96 M C -2.155 174.115 176.300 -0.050 0.000 1.148 96 M CA -0.351 54.982 55.300 0.056 0.000 0.925 96 M CB 2.066 34.671 32.600 0.008 0.000 1.767 96 M HN 0.151 nan 8.290 nan 0.000 0.503 97 Q N 2.103 121.809 119.800 -0.157 0.000 2.394 97 Q HA 0.961 5.301 4.340 -0.000 0.000 0.273 97 Q C -1.949 173.889 176.000 -0.270 0.000 1.089 97 Q CA -0.385 55.190 55.803 -0.380 0.000 0.812 97 Q CB 2.505 30.685 28.738 -0.931 0.000 1.353 97 Q HN 0.895 nan 8.270 nan 0.000 0.438 98 A N 3.677 126.352 122.820 -0.242 0.000 2.356 98 A HA 0.813 5.132 4.320 -0.000 0.000 0.310 98 A C -1.327 176.143 177.584 -0.191 0.000 1.075 98 A CA -0.520 51.422 52.037 -0.159 0.000 0.746 98 A CB 0.830 19.784 19.000 -0.076 0.000 1.221 98 A HN 0.546 nan 8.150 nan 0.000 0.443 99 I N 1.989 122.446 120.570 -0.189 0.000 2.545 99 I HA 0.460 4.629 4.170 -0.000 0.000 0.292 99 I C 0.381 176.454 176.117 -0.074 0.000 1.040 99 I CA -0.277 60.869 61.300 -0.256 0.000 1.068 99 I CB 1.816 39.484 38.000 -0.552 0.000 1.251 99 I HN 0.747 nan 8.210 nan 0.000 0.424 100 T N 2.651 117.198 114.554 -0.013 0.000 2.767 100 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 100 T C -0.378 174.349 174.700 0.045 0.000 0.973 100 T CA -0.657 61.480 62.100 0.062 0.000 0.996 100 T CB 1.298 70.236 68.868 0.115 0.000 0.927 100 T HN 0.222 nan 8.240 nan 0.000 0.456 101 V N 6.050 125.976 119.914 0.020 0.000 2.313 101 V HA 0.487 4.607 4.120 -0.000 0.000 0.278 101 V C 0.205 176.283 176.094 -0.028 0.000 1.017 101 V CA -0.733 61.593 62.300 0.043 0.000 0.823 101 V CB -0.101 31.783 31.823 0.101 0.000 1.010 101 V HN 1.101 nan 8.190 nan 0.000 0.443 102 N N 1.649 120.348 118.700 -0.001 0.000 3.387 102 N HA 0.310 5.050 4.740 -0.000 0.000 0.322 102 N C 0.030 175.538 175.510 -0.002 0.000 1.588 102 N CA -0.781 52.250 53.050 -0.032 0.000 0.778 102 N CB 1.535 39.997 38.487 -0.042 0.000 1.883 102 N HN 0.211 nan 8.380 nan 0.000 0.628 103 D N -0.590 119.803 120.400 -0.012 0.000 2.378 103 D HA 0.151 4.791 4.640 -0.000 0.000 0.227 103 D C 1.014 177.322 176.300 0.013 0.000 1.012 103 D CA 0.485 54.484 54.000 -0.001 0.000 0.905 103 D CB -0.053 40.739 40.800 -0.014 0.000 0.895 103 D HN 0.408 nan 8.370 nan 0.000 0.532 104 L N -0.813 120.422 121.223 0.020 0.000 2.638 104 L HA 0.201 4.541 4.340 -0.000 0.000 0.232 104 L C 0.861 177.756 176.870 0.043 0.000 1.099 104 L CA -0.141 54.716 54.840 0.028 0.000 0.883 104 L CB 0.267 42.343 42.059 0.028 0.000 1.136 104 L HN -0.171 nan 8.230 nan 0.000 0.492 105 S N 0.434 116.168 115.700 0.056 0.000 2.572 105 S HA 0.052 4.522 4.470 -0.000 0.000 0.267 105 S C 0.720 175.360 174.600 0.068 0.000 1.361 105 S CA -0.201 58.048 58.200 0.082 0.000 1.009 105 S CB 0.570 63.837 63.200 0.111 0.000 0.888 105 S HN 0.411 nan 8.310 nan 0.000 0.553 106 T N 0.433 115.028 114.554 0.068 0.000 2.855 106 T HA 0.104 4.454 4.350 -0.000 0.000 0.314 106 T C 1.133 175.865 174.700 0.054 0.000 1.077 106 T CA -0.493 61.635 62.100 0.046 0.000 1.095 106 T CB 0.332 69.216 68.868 0.026 0.000 0.987 106 T HN 0.541 nan 8.240 nan 0.000 0.546 107 E N 0.389 120.613 120.200 0.040 0.000 2.114 107 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 107 E C 2.072 178.703 176.600 0.052 0.000 1.008 107 E CA 1.748 58.173 56.400 0.041 0.000 0.810 107 E CB -0.284 29.433 29.700 0.028 0.000 0.739 107 E HN 0.914 nan 8.360 nan 0.000 0.456 108 Q N 0.512 120.342 119.800 0.049 0.000 2.084 108 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 108 Q C 2.234 178.293 176.000 0.099 0.000 0.978 108 Q CA 1.461 57.299 55.803 0.058 0.000 0.844 108 Q CB 0.153 28.914 28.738 0.038 0.000 0.898 108 Q HN 0.109 nan 8.270 nan 0.000 0.426 109 V N 1.196 121.181 119.914 0.119 0.000 2.358 109 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 109 V C 2.210 178.421 176.094 0.196 0.000 1.047 109 V CA 1.998 64.409 62.300 0.185 0.000 1.035 109 V CB -0.443 31.509 31.823 0.215 0.000 0.658 109 V HN 0.331 nan 8.190 nan 0.000 0.452 110 K N -0.255 120.226 120.400 0.135 0.000 2.063 110 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 110 K C 2.218 178.881 176.600 0.105 0.000 1.048 110 K CA 1.929 58.282 56.287 0.110 0.000 0.928 110 K CB -0.468 32.077 32.500 0.074 0.000 0.713 110 K HN 0.442 nan 8.250 nan 0.000 0.442 111 T N 1.833 116.442 114.554 0.092 0.000 2.788 111 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 111 T C 1.698 176.453 174.700 0.092 0.000 1.044 111 T CA 0.952 63.093 62.100 0.069 0.000 1.139 111 T CB -0.170 68.727 68.868 0.048 0.000 0.867 111 T HN 0.076 nan 8.240 nan 0.000 0.454 112 L N 1.344 122.668 121.223 0.167 0.000 2.046 112 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 112 L C 2.406 179.513 176.870 0.395 0.000 1.077 112 L CA 1.444 56.452 54.840 0.280 0.000 0.747 112 L CB -0.682 41.584 42.059 0.344 0.000 0.896 112 L HN 0.079 nan 8.230 nan 0.000 0.432 113 V N -0.740 119.370 119.914 0.327 0.000 2.343 113 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 113 V C 2.483 178.619 176.094 0.070 0.000 1.051 113 V CA 1.645 64.017 62.300 0.120 0.000 1.036 113 V CB -0.711 31.122 31.823 0.015 0.000 0.654 113 V HN 0.408 nan 8.190 nan 0.000 0.451 114 L N 0.141 121.399 121.223 0.059 0.000 2.131 114 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 114 L C 2.395 179.239 176.870 -0.044 0.000 1.092 114 L CA 1.882 56.723 54.840 0.002 0.000 0.759 114 L CB -0.784 41.275 42.059 -0.000 0.000 0.903 114 L HN 0.273 nan 8.230 nan 0.000 0.435 115 K N -1.670 118.689 120.400 -0.068 0.000 2.147 115 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 115 K C 1.069 177.434 176.600 -0.391 0.000 1.049 115 K CA 1.609 57.734 56.287 -0.270 0.000 0.936 115 K CB -0.070 32.190 32.500 -0.399 0.000 0.722 115 K HN 0.410 nan 8.250 nan 0.000 0.446 116 Y N -0.371 119.954 120.300 0.042 0.000 2.531 116 Y HA 0.148 4.698 4.550 -0.000 0.000 0.249 116 Y C 0.243 176.127 175.900 -0.026 0.000 1.168 116 Y CA -0.563 57.554 58.100 0.028 0.000 1.226 116 Y CB 1.070 39.583 38.460 0.087 0.000 1.177 116 Y HN 0.018 nan 8.280 nan 0.000 0.527 117 S N -2.227 113.505 115.700 0.054 0.000 2.656 117 S HA 0.530 5.000 4.470 -0.000 0.000 0.273 117 S C 0.833 175.393 174.600 -0.067 0.000 1.168 117 S CA -0.316 57.884 58.200 -0.000 0.000 0.817 117 S CB 0.985 64.175 63.200 -0.017 0.000 1.146 117 S HN 0.089 nan 8.310 nan 0.000 0.475 118 G N -0.625 108.114 108.800 -0.103 0.000 2.511 118 G HA2 0.345 4.304 3.960 -0.000 0.000 0.217 118 G HA3 0.345 4.304 3.960 -0.000 0.000 0.217 118 G C -0.149 174.377 174.900 -0.625 0.000 1.133 118 G CA 0.405 45.300 45.100 -0.342 0.000 0.792 118 G HN 0.458 nan 8.290 nan 0.000 0.539 119 F N -2.526 117.402 119.950 -0.038 0.000 2.691 119 F HA 0.470 4.996 4.527 -0.000 0.000 0.334 119 F C 1.331 177.107 175.800 -0.041 0.000 1.107 119 F CA -0.782 57.196 58.000 -0.037 0.000 0.991 119 F CB 1.309 40.285 39.000 -0.041 0.000 1.400 119 F HN -0.266 nan 8.300 nan 0.000 0.503 120 T N -0.829 113.847 114.554 0.204 0.000 3.081 120 T HA 0.009 4.359 4.350 -0.000 0.000 0.255 120 T C 0.495 175.228 174.700 0.054 0.000 1.113 120 T CA 0.867 63.025 62.100 0.097 0.000 1.082 120 T CB -0.413 68.506 68.868 0.084 0.000 0.939 120 T HN 0.610 nan 8.240 nan 0.000 0.506 121 T N 0.983 115.565 114.554 0.047 0.000 2.837 121 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 121 T C -0.290 174.369 174.700 -0.067 0.000 0.984 121 T CA -0.901 61.179 62.100 -0.034 0.000 1.049 121 T CB 1.057 69.876 68.868 -0.082 0.000 0.947 121 T HN 0.080 nan 8.240 nan 0.000 0.472 122 L N 3.296 124.438 121.223 -0.135 0.000 2.369 122 L HA 0.627 4.966 4.340 -0.000 0.000 0.279 122 L C 0.544 177.306 176.870 -0.180 0.000 1.108 122 L CA 0.337 55.044 54.840 -0.222 0.000 0.852 122 L CB -0.228 41.650 42.059 -0.300 0.000 1.169 122 L HN 0.985 nan 8.230 nan 0.000 0.452 123 R N 4.950 125.364 120.500 -0.142 0.000 2.513 123 R HA 0.454 4.794 4.340 -0.000 0.000 0.283 123 R C -2.373 173.879 176.300 -0.080 0.000 1.535 123 R CA -1.149 54.893 56.100 -0.097 0.000 1.315 123 R CB -0.413 29.858 30.300 -0.047 0.000 1.163 123 R HN 0.620 nan 8.270 nan 0.000 0.573 124 P HA -0.251 nan 4.420 nan 0.000 0.217 124 P C 1.633 178.917 177.300 -0.027 0.000 1.148 124 P CA 2.223 65.285 63.100 -0.062 0.000 0.828 124 P CB 0.345 32.014 31.700 -0.051 0.000 0.783 125 S N -0.686 115.005 115.700 -0.016 0.000 2.440 125 S HA -0.118 4.352 4.470 -0.000 0.000 0.238 125 S C 1.816 176.420 174.600 0.007 0.000 1.010 125 S CA 1.170 59.371 58.200 0.002 0.000 0.972 125 S CB -1.158 62.045 63.200 0.005 0.000 0.774 125 S HN 0.157 nan 8.310 nan 0.000 0.501 126 A N 0.318 123.140 122.820 0.004 0.000 2.345 126 A HA 0.607 4.926 4.320 -0.000 0.000 0.225 126 A C 0.598 178.188 177.584 0.010 0.000 1.243 126 A CA -0.358 51.689 52.037 0.017 0.000 0.875 126 A CB -0.248 18.775 19.000 0.038 0.000 0.929 126 A HN 0.588 nan 8.150 nan 0.000 0.502 127 M N 1.013 120.614 119.600 0.001 0.000 2.393 127 M HA 0.335 4.815 4.480 -0.000 0.000 0.316 127 M C -0.963 175.343 176.300 0.011 0.000 1.087 127 M CA -0.996 54.307 55.300 0.006 0.000 0.937 127 M CB 2.015 34.607 32.600 -0.014 0.000 1.668 127 M HN 0.341 nan 8.290 nan 0.000 0.438 128 D N 2.277 122.690 120.400 0.021 0.000 2.377 128 D HA 0.268 4.907 4.640 -0.000 0.000 0.245 128 D C -2.176 174.133 176.300 0.015 0.000 1.196 128 D CA -1.702 52.309 54.000 0.020 0.000 0.962 128 D CB 0.263 41.078 40.800 0.024 0.000 1.127 128 D HN 0.174 nan 8.370 nan 0.000 0.471 129 P HA -0.157 nan 4.420 nan 0.000 0.216 129 P C 1.172 178.476 177.300 0.007 0.000 1.150 129 P CA 1.414 64.519 63.100 0.008 0.000 0.837 129 P CB 0.111 31.816 31.700 0.008 0.000 0.786 130 E N -0.322 119.886 120.200 0.013 0.000 2.077 130 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 130 E C 2.056 178.650 176.600 -0.009 0.000 0.989 130 E CA 1.105 57.513 56.400 0.013 0.000 0.800 130 E CB -0.190 29.529 29.700 0.033 0.000 0.746 130 E HN 0.282 nan 8.360 nan 0.000 0.452 131 Q N -0.242 119.566 119.800 0.012 0.000 2.050 131 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 131 Q C 2.483 178.424 176.000 -0.099 0.000 0.980 131 Q CA 1.771 57.569 55.803 -0.008 0.000 0.840 131 Q CB -0.198 28.597 28.738 0.095 0.000 0.898 131 Q HN 0.401 nan 8.270 nan 0.000 0.424 132 C N 0.272 119.555 119.300 -0.028 0.000 2.393 132 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 132 C C 2.601 177.602 174.990 0.018 0.000 1.215 132 C CA 0.682 59.703 59.018 0.004 0.000 1.743 132 C CB -1.067 26.674 27.740 0.002 0.000 2.044 132 C HN 0.526 nan 8.230 nan 0.000 0.464 133 L N 1.903 123.126 121.223 0.000 0.000 2.012 133 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 133 L C 2.065 178.931 176.870 -0.007 0.000 1.073 133 L CA 2.021 56.885 54.840 0.039 0.000 0.748 133 L CB -0.985 41.098 42.059 0.040 0.000 0.891 133 L HN 0.304 nan 8.230 nan 0.000 0.431 134 N N -0.824 117.783 118.700 -0.155 0.000 2.188 134 N HA -0.223 4.517 4.740 -0.000 0.000 0.184 134 N C 1.818 177.060 175.510 -0.447 0.000 1.018 134 N CA 1.666 54.534 53.050 -0.304 0.000 0.858 134 N CB -0.633 37.605 38.487 -0.416 0.000 0.989 134 N HN 0.501 nan 8.380 nan 0.000 0.426 135 F N 1.428 120.963 119.950 -0.691 0.000 2.126 135 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 135 F C 1.917 177.679 175.800 -0.063 0.000 1.096 135 F CA 1.175 58.961 58.000 -0.356 0.000 1.255 135 F CB -0.108 38.773 39.000 -0.199 0.000 0.997 135 F HN -0.048 nan 8.300 nan 0.000 0.479 136 L N -0.271 120.911 121.223 -0.068 0.000 2.156 136 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 136 L C 2.324 179.300 176.870 0.175 0.000 1.095 136 L CA 0.726 55.565 54.840 -0.002 0.000 0.770 136 L CB -0.557 41.562 42.059 0.100 0.000 0.914 136 L HN 0.242 nan 8.230 nan 0.000 0.439 137 L N -0.676 120.625 121.223 0.130 0.000 2.044 137 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 137 L C 2.147 179.010 176.870 -0.011 0.000 1.075 137 L CA 1.001 55.856 54.840 0.025 0.000 0.747 137 L CB -0.508 41.512 42.059 -0.065 0.000 0.903 137 L HN 0.227 nan 8.230 nan 0.000 0.435 138 D N 0.044 120.420 120.400 -0.041 0.000 2.117 138 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 138 D C 2.119 178.404 176.300 -0.025 0.000 0.982 138 D CA 1.127 55.124 54.000 -0.005 0.000 0.828 138 D CB 0.049 40.896 40.800 0.077 0.000 0.967 138 D HN 0.277 nan 8.370 nan 0.000 0.464 139 I N 0.389 120.850 120.570 -0.182 0.000 2.439 139 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 139 I C 2.009 178.197 176.117 0.118 0.000 1.139 139 I CA 0.748 61.968 61.300 -0.132 0.000 1.438 139 I CB 0.125 37.811 38.000 -0.524 0.000 1.085 139 I HN -0.105 nan 8.210 nan 0.000 0.427 140 A N 0.262 123.176 122.820 0.156 0.000 2.015 140 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 140 A C 2.225 180.031 177.584 0.371 0.000 1.163 140 A CA 1.678 53.962 52.037 0.411 0.000 0.646 140 A CB -0.407 18.951 19.000 0.598 0.000 0.806 140 A HN 0.354 nan 8.150 nan 0.000 0.448 141 K N 0.150 120.657 120.400 0.178 0.000 2.097 141 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 141 K C 1.700 178.381 176.600 0.135 0.000 1.050 141 K CA 1.439 57.791 56.287 0.108 0.000 0.938 141 K CB -0.426 32.098 32.500 0.040 0.000 0.718 141 K HN 0.667 nan 8.250 nan 0.000 0.442 142 I N -2.089 118.573 120.570 0.154 0.000 3.001 142 I HA -0.117 4.053 4.170 -0.000 0.000 0.268 142 I C 0.848 177.000 176.117 0.058 0.000 1.267 142 I CA 1.244 62.600 61.300 0.095 0.000 1.472 142 I CB -0.043 37.996 38.000 0.065 0.000 1.089 142 I HN 0.059 nan 8.210 nan 0.000 0.468 143 Y N 0.654 121.028 120.300 0.122 0.000 2.507 143 Y HA 0.385 4.935 4.550 -0.000 0.000 0.254 143 Y C 0.994 177.021 175.900 0.212 0.000 1.171 143 Y CA -0.409 57.766 58.100 0.125 0.000 1.238 143 Y CB 0.489 38.983 38.460 0.056 0.000 1.148 143 Y HN 0.362 nan 8.280 nan 0.000 0.525 144 E N 0.000 120.437 120.200 0.394 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.543 56.400 0.238 0.000 0.976 144 E CB 0.000 29.774 29.700 0.124 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440