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 2x6n_1_A DATA FIRST_RESID 118 DATA SEQUENCE PQKPFDKFFM DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP TKAPSTSATV DATA SEQUENCE KSLNVLTSIA IPRVIHSDQG AAFTSSTFAE WAKERGIHLE FSTPYHPQSG DATA SEQUENCE SKVERKNSDM KRLLTKLLVG RPTKWYDLLP VVQLAMNNTY SPVLKYTPHQ DATA SEQUENCE LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHP 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 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P C 0.000 177.299 177.300 -0.001 0.000 1.155 118 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 118 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 119 Q N 2.889 122.692 119.800 0.005 0.000 2.361 119 Q HA 0.302 4.643 4.340 0.001 0.000 0.276 119 Q C -0.144 175.866 176.000 0.016 0.000 1.022 119 Q CA 0.291 56.101 55.803 0.012 0.000 0.898 119 Q CB 0.917 29.668 28.738 0.022 0.000 1.246 119 Q HN 0.412 nan 8.270 nan 0.000 0.410 120 K N 2.390 122.804 120.400 0.024 0.000 2.533 120 K HA 0.561 4.882 4.320 0.001 0.000 0.272 120 K C -3.092 173.550 176.600 0.071 0.000 0.985 120 K CA -2.242 54.066 56.287 0.036 0.000 0.876 120 K CB 1.042 33.556 32.500 0.024 0.000 1.452 120 K HN 0.238 nan 8.250 nan 0.000 0.439 121 P HA 0.044 nan 4.420 nan 0.000 0.265 121 P C -0.573 176.919 177.300 0.320 0.000 1.187 121 P CA 0.367 63.573 63.100 0.176 0.000 0.766 121 P CB -0.151 31.666 31.700 0.196 0.000 0.820 122 F N -0.570 119.439 119.950 0.099 0.000 2.840 122 F HA -0.242 4.286 4.527 0.001 0.000 0.310 122 F C 1.268 176.931 175.800 -0.229 0.000 0.688 122 F CA 0.899 58.865 58.000 -0.057 0.000 1.286 122 F CB -1.983 36.977 39.000 -0.068 0.000 1.612 122 F HN 0.297 nan 8.300 nan 0.000 0.335 123 D N 0.187 120.581 120.400 -0.009 0.000 2.103 123 D HA -0.011 4.629 4.640 0.001 0.000 0.199 123 D C 1.104 177.306 176.300 -0.163 0.000 0.978 123 D CA 1.670 55.626 54.000 -0.073 0.000 0.829 123 D CB 0.120 40.905 40.800 -0.024 0.000 0.981 123 D HN 0.300 nan 8.370 nan 0.000 0.464 124 K N -0.313 120.000 120.400 -0.146 0.000 2.507 124 K HA 0.278 4.599 4.320 0.001 0.000 0.251 124 K C -1.770 174.805 176.600 -0.042 0.000 0.943 124 K CA -0.469 55.709 56.287 -0.182 0.000 0.794 124 K CB 0.819 33.225 32.500 -0.157 0.000 1.188 124 K HN -0.336 nan 8.250 nan 0.000 0.428 125 F N 3.990 123.807 119.950 -0.222 0.000 2.443 125 F HA 0.508 5.036 4.527 0.001 0.000 0.335 125 F C -0.394 175.210 175.800 -0.327 0.000 1.104 125 F CA -1.229 56.675 58.000 -0.161 0.000 1.013 125 F CB 0.892 39.841 39.000 -0.084 0.000 1.136 125 F HN 0.360 nan 8.300 nan 0.000 0.470 126 F N 4.126 124.208 119.950 0.221 0.000 2.427 126 F HA 0.609 5.137 4.527 0.001 0.000 0.346 126 F C 0.253 176.079 175.800 0.043 0.000 1.120 126 F CA -0.695 57.381 58.000 0.127 0.000 1.033 126 F CB 1.491 40.550 39.000 0.098 0.000 1.126 126 F HN 0.377 nan 8.300 nan 0.000 0.462 127 M N 1.920 121.581 119.600 0.102 0.000 2.572 127 M HA 0.822 5.303 4.480 0.001 0.000 0.299 127 M C -2.169 174.057 176.300 -0.124 0.000 1.205 127 M CA -0.529 54.732 55.300 -0.064 0.000 0.876 127 M CB 2.858 35.341 32.600 -0.195 0.000 1.728 127 M HN 0.471 nan 8.290 nan 0.000 0.458 128 D N 0.184 120.555 120.400 -0.048 0.000 2.683 128 D HA 0.418 5.058 4.640 0.001 0.000 0.246 128 D C -2.228 174.120 176.300 0.081 0.000 1.238 128 D CA -0.203 53.870 54.000 0.122 0.000 0.759 128 D CB 1.655 42.538 40.800 0.138 0.000 1.349 128 D HN 0.647 nan 8.370 nan 0.000 0.426 129 Y N 0.501 120.962 120.300 0.269 0.000 2.352 129 Y HA 0.514 5.064 4.550 0.001 0.000 0.326 129 Y C 0.509 176.500 175.900 0.152 0.000 1.166 129 Y CA -0.541 57.675 58.100 0.194 0.000 1.182 129 Y CB 1.198 39.739 38.460 0.134 0.000 1.216 129 Y HN 0.249 nan 8.280 nan 0.000 0.474 130 I N 0.069 120.822 120.570 0.305 0.000 2.750 130 I HA 1.047 5.217 4.170 0.001 0.000 0.308 130 I C 0.262 176.472 176.117 0.156 0.000 1.016 130 I CA -0.670 60.726 61.300 0.160 0.000 1.098 130 I CB 1.942 39.958 38.000 0.026 0.000 1.279 130 I HN 0.691 nan 8.210 nan 0.000 0.454 131 G N 3.442 112.246 108.800 0.007 0.000 2.354 131 G HA2 0.109 4.069 3.960 0.001 0.000 0.582 131 G HA3 0.109 4.069 3.960 0.001 0.000 0.582 131 G C -3.231 171.597 174.900 -0.119 0.000 1.316 131 G CA -1.036 43.940 45.100 -0.208 0.000 0.995 131 G HN 0.679 nan 8.290 nan 0.000 0.573 132 P HA 0.553 nan 4.420 nan 0.000 0.268 132 P C -0.093 176.983 177.300 -0.372 0.000 1.205 132 P CA -0.157 62.550 63.100 -0.656 0.000 0.771 132 P CB 0.547 32.030 31.700 -0.362 0.000 0.858 133 L N 4.056 125.058 121.223 -0.369 0.000 2.332 133 L HA 0.541 4.881 4.340 0.001 0.000 0.269 133 L C -2.172 174.702 176.870 0.006 0.000 1.016 133 L CA -2.716 51.981 54.840 -0.238 0.000 0.809 133 L CB 1.012 42.751 42.059 -0.533 0.000 1.280 133 L HN 0.183 nan 8.230 nan 0.000 0.447 134 P HA 0.046 nan 4.420 nan 0.000 0.265 134 P C -2.535 174.990 177.300 0.375 0.000 1.187 134 P CA -0.745 62.486 63.100 0.219 0.000 0.766 134 P CB -0.284 31.556 31.700 0.233 0.000 0.820 135 P HA 0.087 nan 4.420 nan 0.000 0.273 135 P C -0.390 176.932 177.300 0.037 0.000 1.319 135 P CA 0.230 63.412 63.100 0.137 0.000 0.885 135 P CB 0.172 31.902 31.700 0.050 0.000 1.015 136 S N 3.484 119.135 115.700 -0.082 0.000 2.422 136 S HA 0.135 4.606 4.470 0.001 0.000 0.308 136 S C 0.500 174.922 174.600 -0.296 0.000 1.097 136 S CA -0.235 57.752 58.200 -0.355 0.000 1.099 136 S CB -0.276 62.306 63.200 -1.029 0.000 0.976 136 S HN 0.415 nan 8.310 nan 0.000 0.471 137 Q N 2.946 122.615 119.800 -0.219 0.000 2.437 137 Q HA -0.265 4.075 4.340 0.001 0.000 0.274 137 Q C 0.916 176.741 176.000 -0.291 0.000 1.165 137 Q CA 0.896 56.558 55.803 -0.235 0.000 0.925 137 Q CB -1.837 26.708 28.738 -0.321 0.000 1.327 137 Q HN 1.411 nan 8.270 nan 0.000 0.505 138 G N -2.164 106.483 108.800 -0.256 0.000 2.195 138 G HA2 -0.304 3.657 3.960 0.001 0.000 0.224 138 G HA3 -0.304 3.657 3.960 0.001 0.000 0.224 138 G C -0.350 174.309 174.900 -0.401 0.000 0.990 138 G CA 0.043 44.928 45.100 -0.359 0.000 0.639 138 G HN 0.314 nan 8.290 nan 0.000 0.514 139 Y N -0.481 119.761 120.300 -0.096 0.000 2.361 139 Y HA 0.729 5.279 4.550 0.001 0.000 0.332 139 Y C 1.302 177.370 175.900 0.279 0.000 1.101 139 Y CA -0.695 57.459 58.100 0.090 0.000 1.137 139 Y CB 1.571 40.086 38.460 0.092 0.000 1.207 139 Y HN -0.015 nan 8.280 nan 0.000 0.463 140 L N 1.682 123.179 121.223 0.457 0.000 2.840 140 L HA 0.282 4.623 4.340 0.001 0.000 0.249 140 L C -1.026 175.769 176.870 -0.126 0.000 1.119 140 L CA 0.021 54.976 54.840 0.191 0.000 0.930 140 L CB 0.549 42.614 42.059 0.011 0.000 1.295 140 L HN 0.555 nan 8.230 nan 0.000 0.534 141 Y N -1.233 119.254 120.300 0.311 0.000 2.605 141 Y HA 0.607 5.157 4.550 0.001 0.000 0.343 141 Y C -0.383 175.713 175.900 0.327 0.000 1.036 141 Y CA -1.140 57.091 58.100 0.219 0.000 1.065 141 Y CB 2.027 40.550 38.460 0.106 0.000 1.288 141 Y HN -0.488 nan 8.280 nan 0.000 0.481 142 V N 2.946 123.110 119.914 0.417 0.000 2.483 142 V HA 0.297 4.418 4.120 0.001 0.000 0.297 142 V C -0.937 175.347 176.094 0.316 0.000 1.027 142 V CA -0.789 61.713 62.300 0.336 0.000 0.855 142 V CB 1.803 33.699 31.823 0.123 0.000 0.995 142 V HN 0.564 nan 8.190 nan 0.000 0.424 143 L N 6.870 128.228 121.223 0.225 0.000 2.361 143 L HA 0.441 4.782 4.340 0.001 0.000 0.278 143 L C -0.252 176.645 176.870 0.046 0.000 1.113 143 L CA 0.608 55.369 54.840 -0.131 0.000 0.849 143 L CB 1.062 42.974 42.059 -0.244 0.000 1.155 143 L HN 0.478 nan 8.230 nan 0.000 0.452 144 V N 6.408 126.317 119.914 -0.008 0.000 2.347 144 V HA 0.425 4.545 4.120 0.001 0.000 0.280 144 V C -0.276 175.847 176.094 0.048 0.000 1.021 144 V CA -0.629 61.692 62.300 0.036 0.000 0.847 144 V CB 1.420 33.254 31.823 0.018 0.000 0.990 144 V HN 0.506 nan 8.190 nan 0.000 0.444 145 V N 5.761 125.742 119.914 0.113 0.000 2.409 145 V HA 0.541 4.662 4.120 0.001 0.000 0.291 145 V C -0.259 175.945 176.094 0.183 0.000 1.020 145 V CA -0.618 61.732 62.300 0.083 0.000 0.848 145 V CB 1.911 33.713 31.823 -0.036 0.000 0.990 145 V HN 0.588 nan 8.190 nan 0.000 0.430 146 V N 3.028 123.043 119.914 0.167 0.000 2.448 146 V HA 0.358 4.479 4.120 0.001 0.000 0.295 146 V C -0.280 176.008 176.094 0.324 0.000 1.025 146 V CA -0.673 61.757 62.300 0.218 0.000 0.859 146 V CB 1.872 33.808 31.823 0.188 0.000 0.988 146 V HN 0.967 nan 8.190 nan 0.000 0.431 147 D N 3.665 124.280 120.400 0.358 0.000 2.383 147 D HA 0.312 4.953 4.640 0.001 0.000 0.252 147 D C 1.358 177.850 176.300 0.320 0.000 1.166 147 D CA 0.739 54.981 54.000 0.403 0.000 0.879 147 D CB 1.768 42.765 40.800 0.329 0.000 1.164 147 D HN 0.614 nan 8.370 nan 0.000 0.462 148 G N 3.400 112.395 108.800 0.325 0.000 2.422 148 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 148 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 148 G C 1.266 176.294 174.900 0.214 0.000 1.140 148 G CA 0.911 46.219 45.100 0.347 0.000 0.775 148 G HN 0.576 nan 8.290 nan 0.000 0.545 149 M N 1.480 121.172 119.600 0.153 0.000 2.134 149 M HA 0.022 4.503 4.480 0.001 0.000 0.262 149 M C 2.551 178.905 176.300 0.089 0.000 1.076 149 M CA 2.492 57.853 55.300 0.103 0.000 1.143 149 M CB -0.238 32.410 32.600 0.080 0.000 1.346 149 M HN 0.155 nan 8.290 nan 0.000 0.421 150 T N -3.587 111.026 114.554 0.099 0.000 3.037 150 T HA 0.403 4.754 4.350 0.001 0.000 0.252 150 T C 1.590 176.351 174.700 0.101 0.000 1.073 150 T CA 0.483 62.636 62.100 0.089 0.000 1.091 150 T CB -0.282 68.634 68.868 0.081 0.000 0.935 150 T HN 0.785 nan 8.240 nan 0.000 0.488 151 G N 1.075 109.943 108.800 0.113 0.000 2.162 151 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 151 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 151 G C -0.116 174.805 174.900 0.034 0.000 0.976 151 G CA -0.014 45.136 45.100 0.085 0.000 0.655 151 G HN 0.648 nan 8.290 nan 0.000 0.533 152 F N 2.529 122.387 119.950 -0.154 0.000 2.538 152 F HA 0.509 5.037 4.527 0.001 0.000 0.371 152 F C 0.752 176.213 175.800 -0.564 0.000 1.087 152 F CA 0.890 58.659 58.000 -0.385 0.000 1.250 152 F CB 0.915 39.580 39.000 -0.559 0.000 1.110 152 F HN 0.013 nan 8.300 nan 0.000 0.570 153 T N 6.329 120.392 114.554 -0.817 0.000 2.779 153 T HA 0.242 4.593 4.350 0.001 0.000 0.280 153 T C -0.852 173.494 174.700 -0.590 0.000 0.987 153 T CA -0.411 61.395 62.100 -0.490 0.000 0.966 153 T CB 0.618 69.293 68.868 -0.320 0.000 0.933 153 T HN 0.441 nan 8.240 nan 0.000 0.442 154 W N 3.547 124.780 121.300 -0.111 0.000 2.520 154 W HA 0.572 5.233 4.660 0.001 0.000 0.323 154 W C -0.809 175.553 176.519 -0.263 0.000 1.062 154 W CA -0.954 56.287 57.345 -0.173 0.000 1.215 154 W CB 1.136 30.551 29.460 -0.075 0.000 1.340 154 W HN 0.327 nan 8.180 nan 0.000 0.516 155 L N 3.773 124.870 121.223 -0.209 0.000 2.349 155 L HA 0.380 4.721 4.340 0.001 0.000 0.278 155 L C -1.328 175.349 176.870 -0.322 0.000 0.996 155 L CA -0.960 53.779 54.840 -0.168 0.000 0.825 155 L CB 1.007 43.002 42.059 -0.105 0.000 1.243 155 L HN 0.278 nan 8.230 nan 0.000 0.412 156 Y N 3.990 124.362 120.300 0.121 0.000 2.345 156 Y HA 0.360 4.911 4.550 0.001 0.000 0.331 156 Y C -2.125 173.887 175.900 0.186 0.000 0.959 156 Y CA -2.630 55.550 58.100 0.134 0.000 1.204 156 Y CB 1.403 39.935 38.460 0.120 0.000 1.135 156 Y HN 0.364 nan 8.280 nan 0.000 0.477 157 P HA 0.143 nan 4.420 nan 0.000 0.271 157 P C -0.311 177.245 177.300 0.426 0.000 1.216 157 P CA 0.011 63.299 63.100 0.313 0.000 0.776 157 P CB 1.629 33.348 31.700 0.032 0.000 0.881 158 T N -0.951 113.988 114.554 0.642 0.000 2.864 158 T HA 0.364 4.715 4.350 0.001 0.000 0.299 158 T C 0.843 175.886 174.700 0.572 0.000 1.166 158 T CA -0.867 61.601 62.100 0.613 0.000 1.007 158 T CB 1.586 70.715 68.868 0.435 0.000 1.219 158 T HN 0.185 nan 8.240 nan 0.000 0.506 159 K N 0.263 120.839 120.400 0.294 0.000 2.305 159 K HA 0.478 4.799 4.320 0.001 0.000 0.199 159 K C 0.836 177.552 176.600 0.193 0.000 1.047 159 K CA 0.442 56.820 56.287 0.153 0.000 0.976 159 K CB 0.066 32.551 32.500 -0.025 0.000 0.765 159 K HN 0.844 nan 8.250 nan 0.000 0.474 160 A N 1.801 124.646 122.820 0.040 0.000 2.604 160 A HA 0.419 4.740 4.320 0.001 0.000 0.295 160 A C -2.813 174.297 177.584 -0.789 0.000 1.067 160 A CA -1.152 50.681 52.037 -0.341 0.000 0.683 160 A CB 1.653 20.510 19.000 -0.238 0.000 1.281 160 A HN -0.166 nan 8.150 nan 0.000 0.407 161 P HA 0.194 nan 4.420 nan 0.000 0.214 161 P C -0.085 176.653 177.300 -0.937 0.000 1.826 161 P CA 0.180 62.232 63.100 -1.748 0.000 0.977 161 P CB -0.250 30.434 31.700 -1.694 0.000 1.930 162 S N -1.152 114.205 115.700 -0.572 0.000 2.690 162 S HA 0.355 4.826 4.470 0.001 0.000 0.291 162 S C 1.334 175.790 174.600 -0.241 0.000 1.138 162 S CA -0.315 57.681 58.200 -0.340 0.000 1.013 162 S CB 0.534 63.596 63.200 -0.229 0.000 1.053 162 S HN 0.035 nan 8.310 nan 0.000 0.539 163 T N 2.104 116.534 114.554 -0.206 0.000 2.684 163 T HA -0.161 4.190 4.350 0.001 0.000 0.267 163 T C 2.235 176.879 174.700 -0.094 0.000 1.036 163 T CA 2.203 64.211 62.100 -0.153 0.000 1.148 163 T CB -0.852 67.989 68.868 -0.046 0.000 0.863 163 T HN 0.900 nan 8.240 nan 0.000 0.436 164 S N 1.835 117.496 115.700 -0.065 0.000 2.382 164 S HA 0.018 4.489 4.470 0.001 0.000 0.228 164 S C 2.400 176.979 174.600 -0.036 0.000 1.027 164 S CA 1.014 59.192 58.200 -0.036 0.000 0.991 164 S CB -0.567 62.621 63.200 -0.020 0.000 0.823 164 S HN 0.498 nan 8.310 nan 0.000 0.469 165 A N 1.659 124.460 122.820 -0.030 0.000 1.930 165 A HA 0.007 4.328 4.320 0.001 0.000 0.217 165 A C 2.424 180.025 177.584 0.028 0.000 1.175 165 A CA 1.988 54.043 52.037 0.030 0.000 0.627 165 A CB -1.583 17.453 19.000 0.061 0.000 0.815 165 A HN 0.598 nan 8.150 nan 0.000 0.443 166 T N -0.367 114.182 114.554 -0.008 0.000 2.737 166 T HA -0.102 4.249 4.350 0.001 0.000 0.265 166 T C 1.892 176.455 174.700 -0.228 0.000 1.038 166 T CA 1.514 63.563 62.100 -0.084 0.000 1.144 166 T CB -0.456 68.302 68.868 -0.183 0.000 0.866 166 T HN 0.140 nan 8.240 nan 0.000 0.434 167 V N 1.732 121.485 119.914 -0.269 0.000 2.295 167 V HA -0.204 3.917 4.120 0.001 0.000 0.246 167 V C 2.552 178.513 176.094 -0.220 0.000 1.049 167 V CA 1.808 63.835 62.300 -0.455 0.000 1.024 167 V CB -0.581 31.042 31.823 -0.333 0.000 0.648 167 V HN 0.449 nan 8.190 nan 0.000 0.447 168 K N 0.050 120.390 120.400 -0.100 0.000 2.044 168 K HA -0.220 4.101 4.320 0.001 0.000 0.210 168 K C 2.307 178.853 176.600 -0.090 0.000 1.049 168 K CA 2.151 58.417 56.287 -0.035 0.000 0.927 168 K CB -0.244 32.263 32.500 0.011 0.000 0.713 168 K HN 0.473 nan 8.250 nan 0.000 0.443 169 S N 1.057 116.650 115.700 -0.179 0.000 2.355 169 S HA -0.062 4.409 4.470 0.001 0.000 0.222 169 S C 1.872 176.144 174.600 -0.547 0.000 1.031 169 S CA 1.102 59.030 58.200 -0.453 0.000 0.993 169 S CB -0.172 62.741 63.200 -0.479 0.000 0.859 169 S HN 0.270 nan 8.310 nan 0.000 0.453 170 L N 1.653 122.682 121.223 -0.323 0.000 2.217 170 L HA -0.045 4.295 4.340 0.001 0.000 0.211 170 L C 2.001 178.922 176.870 0.086 0.000 1.107 170 L CA 0.630 55.385 54.840 -0.142 0.000 0.783 170 L CB -0.620 41.352 42.059 -0.144 0.000 0.919 170 L HN 0.247 nan 8.230 nan 0.000 0.442 171 N N -0.189 118.574 118.700 0.104 0.000 2.223 171 N HA -0.141 4.600 4.740 0.001 0.000 0.185 171 N C 1.842 177.408 175.510 0.094 0.000 1.016 171 N CA 1.023 54.187 53.050 0.190 0.000 0.863 171 N CB -0.251 38.348 38.487 0.187 0.000 0.983 171 N HN 0.112 nan 8.380 nan 0.000 0.429 172 V N 0.928 120.851 119.914 0.014 0.000 2.283 172 V HA -0.138 3.983 4.120 0.001 0.000 0.243 172 V C 2.298 178.430 176.094 0.063 0.000 1.039 172 V CA 0.918 63.246 62.300 0.046 0.000 1.016 172 V CB -0.494 31.367 31.823 0.063 0.000 0.650 172 V HN 0.189 nan 8.190 nan 0.000 0.449 173 L N 1.185 122.402 121.223 -0.010 0.000 2.046 173 L HA -0.146 4.195 4.340 0.001 0.000 0.208 173 L C 2.525 179.451 176.870 0.094 0.000 1.077 173 L CA 2.792 57.626 54.840 -0.010 0.000 0.747 173 L CB -1.077 40.869 42.059 -0.190 0.000 0.896 173 L HN 0.603 nan 8.230 nan 0.000 0.432 174 T N -4.615 110.019 114.554 0.133 0.000 3.194 174 T HA 0.027 4.378 4.350 0.001 0.000 0.251 174 T C 1.696 176.418 174.700 0.037 0.000 1.132 174 T CA 0.765 62.939 62.100 0.123 0.000 1.028 174 T CB -0.489 68.477 68.868 0.163 0.000 0.976 174 T HN 0.266 nan 8.240 nan 0.000 0.535 175 S N 1.056 116.782 115.700 0.043 0.000 2.453 175 S HA 0.097 4.568 4.470 0.001 0.000 0.231 175 S C 1.696 176.277 174.600 -0.032 0.000 1.005 175 S CA 0.375 58.585 58.200 0.017 0.000 0.949 175 S CB -0.208 63.021 63.200 0.048 0.000 0.774 175 S HN 0.454 nan 8.310 nan 0.000 0.510 176 I N 0.784 121.318 120.570 -0.060 0.000 2.385 176 I HA 0.265 4.436 4.170 0.001 0.000 0.244 176 I C 0.997 176.873 176.117 -0.403 0.000 1.089 176 I CA 0.575 61.764 61.300 -0.184 0.000 1.410 176 I CB -1.188 36.724 38.000 -0.147 0.000 1.117 176 I HN 0.176 nan 8.210 nan 0.000 0.429 177 A N 0.589 123.123 122.820 -0.476 0.000 2.594 177 A HA 0.545 4.865 4.320 0.001 0.000 0.296 177 A C -0.950 176.521 177.584 -0.187 0.000 1.061 177 A CA -0.528 51.218 52.037 -0.483 0.000 0.689 177 A CB 1.066 19.503 19.000 -0.939 0.000 1.280 177 A HN 0.000 nan 8.150 nan 0.000 0.406 178 I N 3.277 123.756 120.570 -0.152 0.000 2.379 178 I HA 0.284 4.455 4.170 0.001 0.000 0.290 178 I C -1.863 174.166 176.117 -0.147 0.000 1.063 178 I CA -1.582 59.646 61.300 -0.120 0.000 1.351 178 I CB 0.296 38.204 38.000 -0.153 0.000 1.410 178 I HN 0.422 nan 8.210 nan 0.000 0.505 179 P HA 0.235 nan 4.420 nan 0.000 0.274 179 P C 0.461 177.599 177.300 -0.271 0.000 1.231 179 P CA -0.481 62.366 63.100 -0.421 0.000 0.790 179 P CB 0.984 32.076 31.700 -1.013 0.000 0.951 180 R N 0.779 121.145 120.500 -0.223 0.000 2.100 180 R HA 0.159 4.500 4.340 0.001 0.000 0.220 180 R C -0.137 176.095 176.300 -0.113 0.000 1.091 180 R CA 0.694 56.709 56.100 -0.143 0.000 0.986 180 R CB -0.183 30.055 30.300 -0.103 0.000 0.888 180 R HN 0.254 nan 8.270 nan 0.000 0.444 181 V N 1.727 121.548 119.914 -0.154 0.000 2.709 181 V HA 0.425 4.546 4.120 0.001 0.000 0.308 181 V C -0.724 175.255 176.094 -0.192 0.000 1.062 181 V CA -0.817 61.410 62.300 -0.122 0.000 0.901 181 V CB 2.211 33.999 31.823 -0.058 0.000 1.003 181 V HN 0.135 nan 8.190 nan 0.000 0.425 182 I N 3.963 124.427 120.570 -0.177 0.000 2.389 182 I HA 0.400 4.571 4.170 0.001 0.000 0.288 182 I C -0.510 175.473 176.117 -0.223 0.000 0.999 182 I CA -0.466 60.755 61.300 -0.131 0.000 1.129 182 I CB 1.366 39.367 38.000 0.001 0.000 1.288 182 I HN 0.649 nan 8.210 nan 0.000 0.444 183 H N 6.332 125.206 119.070 -0.328 0.000 2.519 183 H HA 0.563 5.120 4.556 0.001 0.000 0.316 183 H C -0.873 174.351 175.328 -0.172 0.000 1.065 183 H CA -0.094 55.778 56.048 -0.293 0.000 1.264 183 H CB 1.499 31.072 29.762 -0.314 0.000 1.413 183 H HN 0.723 nan 8.280 nan 0.000 0.465 184 S N 2.880 118.252 115.700 -0.547 0.000 2.685 184 S HA 0.291 4.761 4.470 0.001 0.000 0.282 184 S C -0.741 173.761 174.600 -0.163 0.000 1.159 184 S CA -1.037 56.962 58.200 -0.334 0.000 0.833 184 S CB 1.877 64.677 63.200 -0.667 0.000 1.151 184 S HN 0.658 nan 8.310 nan 0.000 0.485 185 D N -0.091 120.357 120.400 0.079 0.000 2.393 185 D HA 0.170 4.811 4.640 0.001 0.000 0.246 185 D C 0.200 176.674 176.300 0.291 0.000 1.275 185 D CA -0.405 53.696 54.000 0.169 0.000 0.979 185 D CB -0.023 40.878 40.800 0.168 0.000 1.101 185 D HN 0.647 nan 8.370 nan 0.000 0.505 186 Q N -0.644 119.232 119.800 0.126 0.000 2.225 186 Q HA 0.249 4.590 4.340 0.001 0.000 0.222 186 Q C 0.585 176.574 176.000 -0.017 0.000 0.887 186 Q CA -0.353 55.422 55.803 -0.047 0.000 0.958 186 Q CB 0.327 28.959 28.738 -0.177 0.000 1.058 186 Q HN 0.562 nan 8.270 nan 0.000 0.459 187 G N 0.326 109.184 108.800 0.096 0.000 2.474 187 G HA2 0.077 4.038 3.960 0.001 0.000 0.233 187 G HA3 0.077 4.038 3.960 0.001 0.000 0.233 187 G C 0.999 175.782 174.900 -0.194 0.000 1.278 187 G CA 0.218 45.273 45.100 -0.075 0.000 0.861 187 G HN 0.375 nan 8.290 nan 0.000 0.567 188 A N 2.382 125.070 122.820 -0.220 0.000 1.958 188 A HA -0.012 4.309 4.320 0.001 0.000 0.221 188 A C 2.797 180.226 177.584 -0.259 0.000 1.178 188 A CA 2.711 54.625 52.037 -0.205 0.000 0.642 188 A CB -0.702 18.188 19.000 -0.184 0.000 0.816 188 A HN 1.511 nan 8.150 nan 0.000 0.453 189 A N -1.319 121.222 122.820 -0.466 0.000 1.972 189 A HA 0.059 4.380 4.320 0.001 0.000 0.219 189 A C 1.747 179.047 177.584 -0.473 0.000 1.169 189 A CA 1.598 53.310 52.037 -0.541 0.000 0.635 189 A CB -0.601 17.941 19.000 -0.764 0.000 0.810 189 A HN 0.514 nan 8.150 nan 0.000 0.446 190 F N -0.056 119.790 119.950 -0.172 0.000 2.698 190 F HA 0.081 4.609 4.527 0.001 0.000 0.295 190 F C 2.319 178.287 175.800 0.279 0.000 1.124 190 F CA 1.164 59.121 58.000 -0.072 0.000 1.426 190 F CB -0.725 38.333 39.000 0.096 0.000 1.120 190 F HN 0.272 nan 8.300 nan 0.000 0.583 191 T N -2.888 111.769 114.554 0.171 0.000 3.069 191 T HA 0.147 4.498 4.350 0.001 0.000 0.252 191 T C 0.821 175.571 174.700 0.083 0.000 1.053 191 T CA 0.088 62.200 62.100 0.021 0.000 0.964 191 T CB -0.759 67.946 68.868 -0.271 0.000 1.005 191 T HN 0.101 nan 8.240 nan 0.000 0.532 192 S N 1.778 117.551 115.700 0.122 0.000 2.579 192 S HA 0.211 4.682 4.470 0.001 0.000 0.275 192 S C 1.601 176.305 174.600 0.173 0.000 1.345 192 S CA -0.062 58.203 58.200 0.108 0.000 1.031 192 S CB 1.187 64.435 63.200 0.081 0.000 0.892 192 S HN 0.479 nan 8.310 nan 0.000 0.529 193 S N 1.478 117.249 115.700 0.117 0.000 2.428 193 S HA -0.102 4.369 4.470 0.001 0.000 0.230 193 S C 1.675 176.358 174.600 0.138 0.000 1.014 193 S CA 1.066 59.336 58.200 0.117 0.000 0.957 193 S CB -1.391 61.854 63.200 0.075 0.000 0.784 193 S HN 0.797 nan 8.310 nan 0.000 0.499 194 T N 1.756 116.397 114.554 0.144 0.000 2.720 194 T HA -0.028 4.323 4.350 0.001 0.000 0.268 194 T C 1.252 176.109 174.700 0.262 0.000 1.037 194 T CA 1.547 63.747 62.100 0.167 0.000 1.144 194 T CB -0.545 68.404 68.868 0.136 0.000 0.864 194 T HN 0.468 nan 8.240 nan 0.000 0.444 195 F N 1.865 121.895 119.950 0.133 0.000 2.259 195 F HA 0.191 4.718 4.527 0.001 0.000 0.298 195 F C 2.389 178.352 175.800 0.271 0.000 1.088 195 F CA 0.430 58.546 58.000 0.193 0.000 1.358 195 F CB -0.663 38.434 39.000 0.162 0.000 1.040 195 F HN 0.129 nan 8.300 nan 0.000 0.505 196 A N -0.062 122.879 122.820 0.201 0.000 1.940 196 A HA -0.214 4.106 4.320 0.001 0.000 0.219 196 A C 2.130 179.737 177.584 0.038 0.000 1.176 196 A CA 2.007 54.102 52.037 0.098 0.000 0.631 196 A CB -0.777 18.308 19.000 0.142 0.000 0.814 196 A HN 0.518 nan 8.150 nan 0.000 0.446 197 E N -1.901 118.347 120.200 0.079 0.000 2.107 197 E HA -0.171 4.180 4.350 0.001 0.000 0.191 197 E C 1.685 178.308 176.600 0.039 0.000 0.982 197 E CA 0.924 57.355 56.400 0.051 0.000 0.809 197 E CB -0.222 29.520 29.700 0.071 0.000 0.756 197 E HN 0.853 nan 8.360 nan 0.000 0.459 198 W N 1.621 122.860 121.300 -0.102 0.000 2.335 198 W HA -0.252 4.409 4.660 0.001 0.000 0.311 198 W C 2.267 178.665 176.519 -0.201 0.000 1.213 198 W CA 2.285 59.554 57.345 -0.126 0.000 1.274 198 W CB -0.274 29.125 29.460 -0.101 0.000 1.148 198 W HN 0.022 nan 8.180 nan 0.000 0.498 199 A N 0.363 123.089 122.820 -0.157 0.000 1.898 199 A HA -0.181 4.139 4.320 0.001 0.000 0.216 199 A C 2.067 179.472 177.584 -0.298 0.000 1.181 199 A CA 1.861 53.692 52.037 -0.344 0.000 0.620 199 A CB -1.007 17.852 19.000 -0.235 0.000 0.819 199 A HN 0.383 nan 8.150 nan 0.000 0.442 200 K N -0.210 120.086 120.400 -0.174 0.000 2.032 200 K HA -0.209 4.112 4.320 0.001 0.000 0.209 200 K C 1.974 178.475 176.600 -0.166 0.000 1.048 200 K CA 1.726 57.938 56.287 -0.126 0.000 0.927 200 K CB -0.218 32.245 32.500 -0.061 0.000 0.712 200 K HN 0.575 nan 8.250 nan 0.000 0.441 201 E N 0.046 120.129 120.200 -0.195 0.000 2.267 201 E HA -0.179 4.172 4.350 0.001 0.000 0.197 201 E C 1.317 177.759 176.600 -0.262 0.000 0.998 201 E CA 1.011 57.290 56.400 -0.202 0.000 0.830 201 E CB 0.211 29.793 29.700 -0.197 0.000 0.751 201 E HN 0.248 nan 8.360 nan 0.000 0.491 202 R N -1.642 118.637 120.500 -0.370 0.000 2.397 202 R HA 0.143 4.484 4.340 0.001 0.000 0.241 202 R C 0.862 176.994 176.300 -0.280 0.000 0.914 202 R CA 0.473 56.343 56.100 -0.384 0.000 1.071 202 R CB 1.081 31.002 30.300 -0.632 0.000 1.116 202 R HN 0.166 nan 8.270 nan 0.000 0.524 203 G N 1.769 110.436 108.800 -0.221 0.000 2.198 203 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 203 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 203 G C 0.049 174.860 174.900 -0.148 0.000 1.025 203 G CA -0.004 45.003 45.100 -0.156 0.000 0.769 203 G HN 0.250 nan 8.290 nan 0.000 0.507 204 I N 0.622 121.080 120.570 -0.186 0.000 2.342 204 I HA 0.290 4.461 4.170 0.001 0.000 0.291 204 I C 0.679 176.751 176.117 -0.076 0.000 1.010 204 I CA -1.092 60.117 61.300 -0.150 0.000 1.308 204 I CB 0.996 38.879 38.000 -0.196 0.000 1.400 204 I HN 0.230 nan 8.210 nan 0.000 0.488 205 H N 7.246 126.230 119.070 -0.143 0.000 2.742 205 H HA 0.404 4.960 4.556 0.001 0.000 0.302 205 H C -0.949 174.282 175.328 -0.162 0.000 1.069 205 H CA -0.165 55.806 56.048 -0.128 0.000 1.446 205 H CB 0.613 30.313 29.762 -0.104 0.000 1.462 205 H HN 0.436 nan 8.280 nan 0.000 0.499 206 L N 4.730 125.605 121.223 -0.581 0.000 2.276 206 L HA 0.295 4.636 4.340 0.001 0.000 0.286 206 L C 0.078 176.286 176.870 -1.103 0.000 1.061 206 L CA -0.442 53.978 54.840 -0.700 0.000 0.807 206 L CB 1.108 42.874 42.059 -0.488 0.000 1.177 206 L HN 0.661 nan 8.230 nan 0.000 0.429 207 E N 2.615 122.224 120.200 -0.985 0.000 2.210 207 E HA 0.561 4.912 4.350 0.001 0.000 0.266 207 E C -1.583 174.467 176.600 -0.916 0.000 0.883 207 E CA -0.403 55.547 56.400 -0.749 0.000 0.761 207 E CB 1.323 30.862 29.700 -0.268 0.000 1.156 207 E HN 0.177 nan 8.360 nan 0.000 0.412 208 F N 1.457 121.226 119.950 -0.301 0.000 2.480 208 F HA 0.433 4.960 4.527 0.001 0.000 0.329 208 F C 0.497 176.046 175.800 -0.419 0.000 1.091 208 F CA -0.954 56.832 58.000 -0.356 0.000 0.972 208 F CB 2.021 40.939 39.000 -0.137 0.000 1.150 208 F HN 0.233 nan 8.300 nan 0.000 0.467 209 S N 1.255 116.832 115.700 -0.206 0.000 2.525 209 S HA 0.388 4.859 4.470 0.001 0.000 0.285 209 S C 0.200 174.838 174.600 0.063 0.000 1.283 209 S CA -0.254 57.926 58.200 -0.034 0.000 1.072 209 S CB 0.040 63.283 63.200 0.072 0.000 0.867 209 S HN 0.741 nan 8.310 nan 0.000 0.492 210 T N 0.546 115.175 114.554 0.125 0.000 2.887 210 T HA 0.564 4.915 4.350 0.001 0.000 0.292 210 T C -2.384 172.347 174.700 0.051 0.000 1.087 210 T CA -1.780 60.384 62.100 0.107 0.000 1.009 210 T CB 1.505 70.480 68.868 0.178 0.000 1.203 210 T HN 0.247 nan 8.240 nan 0.000 0.518 211 P HA 0.043 nan 4.420 nan 0.000 0.226 211 P C 0.254 177.326 177.300 -0.381 0.000 1.153 211 P CA 0.883 63.794 63.100 -0.315 0.000 0.777 211 P CB -0.191 31.175 31.700 -0.556 0.000 0.794 212 Y N -2.133 118.243 120.300 0.127 0.000 2.636 212 Y HA 0.246 4.797 4.550 0.001 0.000 0.260 212 Y C 0.804 176.785 175.900 0.135 0.000 1.177 212 Y CA -0.836 57.329 58.100 0.109 0.000 1.209 212 Y CB -0.447 38.063 38.460 0.082 0.000 1.166 212 Y HN -0.015 nan 8.280 nan 0.000 0.531 213 H N 3.164 122.341 119.070 0.178 0.000 2.620 213 H HA 0.135 4.691 4.556 0.001 0.000 0.313 213 H C -1.507 173.904 175.328 0.139 0.000 1.075 213 H CA -2.152 54.001 56.048 0.175 0.000 1.397 213 H CB 1.335 31.223 29.762 0.211 0.000 1.446 213 H HN -0.056 nan 8.280 nan 0.000 0.493 214 P HA -0.198 nan 4.420 nan 0.000 0.216 214 P C 0.784 178.119 177.300 0.058 0.000 1.150 214 P CA 1.321 64.399 63.100 -0.037 0.000 0.837 214 P CB 0.419 32.050 31.700 -0.114 0.000 0.786 215 Q N -0.628 119.273 119.800 0.169 0.000 2.311 215 Q HA 0.061 4.402 4.340 0.001 0.000 0.203 215 Q C 0.836 176.931 176.000 0.158 0.000 0.954 215 Q CA 0.458 56.365 55.803 0.173 0.000 0.885 215 Q CB 0.002 28.846 28.738 0.176 0.000 0.963 215 Q HN 0.152 nan 8.270 nan 0.000 0.471 216 S N -0.659 115.200 115.700 0.264 0.000 2.586 216 S HA 0.424 4.895 4.470 0.001 0.000 0.274 216 S C 0.297 174.964 174.600 0.112 0.000 1.281 216 S CA 0.094 58.399 58.200 0.174 0.000 1.035 216 S CB 1.244 64.566 63.200 0.203 0.000 0.962 216 S HN 0.534 nan 8.310 nan 0.000 0.512 217 G N 2.063 110.905 108.800 0.070 0.000 2.359 217 G HA2 -0.155 3.805 3.960 0.001 0.000 0.298 217 G HA3 -0.155 3.805 3.960 0.001 0.000 0.298 217 G C 0.090 175.014 174.900 0.040 0.000 1.030 217 G CA 0.456 45.584 45.100 0.047 0.000 1.149 217 G HN 1.183 nan 8.290 nan 0.000 0.512 218 S N -2.141 113.574 115.700 0.025 0.000 2.930 218 S HA 0.654 5.125 4.470 0.001 0.000 0.306 218 S C 0.913 175.509 174.600 -0.007 0.000 1.238 218 S CA 0.250 58.458 58.200 0.014 0.000 1.000 218 S CB 0.872 64.084 63.200 0.020 0.000 1.342 218 S HN 0.465 nan 8.310 nan 0.000 0.575 219 K N 0.471 120.863 120.400 -0.014 0.000 2.097 219 K HA 0.136 4.457 4.320 0.001 0.000 0.205 219 K C 1.860 178.423 176.600 -0.061 0.000 1.050 219 K CA 1.920 58.190 56.287 -0.028 0.000 0.938 219 K CB -0.897 31.590 32.500 -0.022 0.000 0.718 219 K HN 0.436 nan 8.250 nan 0.000 0.442 220 V N 0.916 120.780 119.914 -0.083 0.000 2.358 220 V HA -0.197 3.923 4.120 0.001 0.000 0.246 220 V C 2.310 178.286 176.094 -0.197 0.000 1.047 220 V CA 2.139 64.328 62.300 -0.184 0.000 1.035 220 V CB -0.522 31.177 31.823 -0.207 0.000 0.658 220 V HN 0.464 nan 8.190 nan 0.000 0.452 221 E N 0.922 121.063 120.200 -0.100 0.000 2.047 221 E HA -0.231 4.119 4.350 0.001 0.000 0.191 221 E C 2.345 178.913 176.600 -0.053 0.000 0.987 221 E CA 1.645 58.010 56.400 -0.057 0.000 0.799 221 E CB -0.398 29.305 29.700 0.005 0.000 0.752 221 E HN 0.425 nan 8.360 nan 0.000 0.449 222 R N 0.269 120.744 120.500 -0.042 0.000 2.080 222 R HA -0.169 4.172 4.340 0.001 0.000 0.236 222 R C 2.378 178.650 176.300 -0.046 0.000 1.137 222 R CA 1.850 57.930 56.100 -0.033 0.000 0.943 222 R CB -0.236 30.051 30.300 -0.021 0.000 0.846 222 R HN 0.051 nan 8.270 nan 0.000 0.431 223 K N 0.442 120.804 120.400 -0.064 0.000 2.032 223 K HA -0.157 4.164 4.320 0.001 0.000 0.209 223 K C 1.673 178.220 176.600 -0.087 0.000 1.048 223 K CA 1.648 57.896 56.287 -0.066 0.000 0.927 223 K CB -0.271 32.185 32.500 -0.073 0.000 0.712 223 K HN 0.221 nan 8.250 nan 0.000 0.441 224 N N 0.516 119.141 118.700 -0.125 0.000 2.120 224 N HA -0.090 4.651 4.740 0.001 0.000 0.188 224 N C 1.872 177.346 175.510 -0.060 0.000 1.024 224 N CA 1.268 54.251 53.050 -0.112 0.000 0.852 224 N CB -0.353 38.045 38.487 -0.149 0.000 1.003 224 N HN 0.105 nan 8.380 nan 0.000 0.424 225 S N 0.957 116.630 115.700 -0.046 0.000 2.383 225 S HA -0.077 4.394 4.470 0.001 0.000 0.227 225 S C 1.252 175.831 174.600 -0.036 0.000 1.026 225 S CA 0.820 59.005 58.200 -0.026 0.000 0.981 225 S CB -0.180 63.012 63.200 -0.014 0.000 0.818 225 S HN 0.300 nan 8.310 nan 0.000 0.472 226 D N 1.586 121.960 120.400 -0.044 0.000 2.106 226 D HA -0.154 4.487 4.640 0.001 0.000 0.191 226 D C 1.839 178.095 176.300 -0.073 0.000 0.997 226 D CA 1.099 55.067 54.000 -0.053 0.000 0.834 226 D CB -0.456 40.312 40.800 -0.053 0.000 0.956 226 D HN 0.318 nan 8.370 nan 0.000 0.448 227 M N 0.502 120.050 119.600 -0.086 0.000 2.082 227 M HA -0.241 4.239 4.480 0.001 0.000 0.258 227 M C 1.739 177.987 176.300 -0.086 0.000 1.069 227 M CA 1.720 56.957 55.300 -0.106 0.000 1.102 227 M CB 0.055 32.593 32.600 -0.102 0.000 1.336 227 M HN -0.135 nan 8.290 nan 0.000 0.404 228 K N -0.620 119.744 120.400 -0.060 0.000 2.155 228 K HA -0.109 4.212 4.320 0.001 0.000 0.203 228 K C 2.170 178.740 176.600 -0.050 0.000 1.052 228 K CA 0.975 57.236 56.287 -0.045 0.000 0.948 228 K CB -0.205 32.287 32.500 -0.014 0.000 0.728 228 K HN 0.392 nan 8.250 nan 0.000 0.448 229 R N 1.217 121.688 120.500 -0.048 0.000 2.083 229 R HA -0.105 4.236 4.340 0.001 0.000 0.237 229 R C 2.312 178.574 176.300 -0.063 0.000 1.137 229 R CA 1.188 57.259 56.100 -0.049 0.000 0.951 229 R CB -0.273 30.002 30.300 -0.040 0.000 0.851 229 R HN 0.192 nan 8.270 nan 0.000 0.434 230 L N 0.560 121.739 121.223 -0.073 0.000 2.017 230 L HA -0.230 4.111 4.340 0.001 0.000 0.208 230 L C 2.166 178.982 176.870 -0.091 0.000 1.073 230 L CA 1.286 56.076 54.840 -0.084 0.000 0.745 230 L CB -0.309 41.687 42.059 -0.106 0.000 0.894 230 L HN 0.264 nan 8.230 nan 0.000 0.432 231 L N -0.282 120.883 121.223 -0.097 0.000 1.990 231 L HA -0.258 4.083 4.340 0.001 0.000 0.213 231 L C 2.605 179.400 176.870 -0.126 0.000 1.072 231 L CA 2.251 57.026 54.840 -0.107 0.000 0.755 231 L CB -1.337 40.662 42.059 -0.100 0.000 0.889 231 L HN 0.255 nan 8.230 nan 0.000 0.432 232 T N -0.893 113.590 114.554 -0.118 0.000 2.684 232 T HA -0.281 4.070 4.350 0.001 0.000 0.267 232 T C 1.931 176.552 174.700 -0.131 0.000 1.036 232 T CA 1.679 63.695 62.100 -0.140 0.000 1.148 232 T CB -0.192 68.615 68.868 -0.101 0.000 0.863 232 T HN 0.281 nan 8.240 nan 0.000 0.436 233 K N 0.768 121.112 120.400 -0.093 0.000 2.044 233 K HA -0.112 4.209 4.320 0.001 0.000 0.210 233 K C 2.278 178.836 176.600 -0.070 0.000 1.049 233 K CA 1.369 57.612 56.287 -0.073 0.000 0.927 233 K CB -0.376 32.090 32.500 -0.058 0.000 0.713 233 K HN 0.317 nan 8.250 nan 0.000 0.443 234 L N 0.854 122.032 121.223 -0.075 0.000 2.083 234 L HA -0.186 4.155 4.340 0.001 0.000 0.209 234 L C 2.398 179.241 176.870 -0.046 0.000 1.083 234 L CA 0.947 55.755 54.840 -0.054 0.000 0.752 234 L CB -0.344 41.681 42.059 -0.056 0.000 0.899 234 L HN 0.218 nan 8.230 nan 0.000 0.433 235 L N -0.602 120.551 121.223 -0.116 0.000 2.068 235 L HA -0.094 4.246 4.340 0.001 0.000 0.204 235 L C 2.663 179.436 176.870 -0.162 0.000 1.076 235 L CA 0.855 55.586 54.840 -0.180 0.000 0.753 235 L CB -0.754 40.989 42.059 -0.526 0.000 0.910 235 L HN 0.200 nan 8.230 nan 0.000 0.439 236 V N -1.884 117.922 119.914 -0.179 0.000 2.594 236 V HA -0.089 4.032 4.120 0.001 0.000 0.253 236 V C 2.177 178.267 176.094 -0.007 0.000 1.069 236 V CA 1.808 64.051 62.300 -0.095 0.000 1.082 236 V CB -1.653 30.112 31.823 -0.097 0.000 0.680 236 V HN 0.405 nan 8.190 nan 0.000 0.469 237 G N 1.359 110.156 108.800 -0.005 0.000 2.598 237 G HA2 -0.026 3.935 3.960 0.001 0.000 0.215 237 G HA3 -0.026 3.935 3.960 0.001 0.000 0.215 237 G C 1.014 175.947 174.900 0.054 0.000 1.131 237 G CA 0.229 45.340 45.100 0.018 0.000 0.785 237 G HN 0.698 nan 8.290 nan 0.000 0.539 238 R N 0.014 120.577 120.500 0.106 0.000 2.629 238 R HA 0.241 4.581 4.340 0.001 0.000 0.277 238 R C -2.588 173.868 176.300 0.260 0.000 1.637 238 R CA -1.626 54.565 56.100 0.152 0.000 1.663 238 R CB 1.396 31.781 30.300 0.142 0.000 1.228 238 R HN -0.029 nan 8.270 nan 0.000 0.632 239 P HA -0.191 nan 4.420 nan 0.000 0.216 239 P C 1.401 178.829 177.300 0.213 0.000 1.150 239 P CA 1.832 65.082 63.100 0.251 0.000 0.843 239 P CB 0.279 32.056 31.700 0.128 0.000 0.787 240 T N -3.705 110.909 114.554 0.099 0.000 3.015 240 T HA 0.076 4.426 4.350 0.001 0.000 0.250 240 T C 1.429 176.097 174.700 -0.053 0.000 1.057 240 T CA 0.256 62.360 62.100 0.007 0.000 1.066 240 T CB -0.383 68.490 68.868 0.008 0.000 0.959 240 T HN 0.244 nan 8.240 nan 0.000 0.488 241 K N 0.709 121.112 120.400 0.006 0.000 2.358 241 K HA 0.145 4.466 4.320 0.001 0.000 0.200 241 K C 2.069 178.684 176.600 0.025 0.000 1.030 241 K CA -0.359 55.927 56.287 -0.002 0.000 1.097 241 K CB -0.303 32.213 32.500 0.027 0.000 0.862 241 K HN 0.635 nan 8.250 nan 0.000 0.534 242 W N 0.785 122.120 121.300 0.059 0.000 2.374 242 W HA -0.247 4.414 4.660 0.002 0.000 0.288 242 W C 1.276 177.820 176.519 0.043 0.000 1.218 242 W CA 0.398 57.765 57.345 0.036 0.000 1.245 242 W CB -0.893 28.585 29.460 0.030 0.000 1.126 242 W HN 0.101 nan 8.180 nan 0.000 0.545 243 Y N 2.871 122.786 120.300 -0.642 0.000 2.145 243 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 243 Y C 2.238 178.021 175.900 -0.194 0.000 1.145 243 Y CA 2.477 60.237 58.100 -0.567 0.000 1.148 243 Y CB -0.848 37.166 38.460 -0.744 0.000 0.981 243 Y HN -0.222 nan 8.280 nan 0.000 0.507 244 D N 0.404 120.721 120.400 -0.138 0.000 2.182 244 D HA -0.178 4.463 4.640 0.001 0.000 0.201 244 D C 1.917 178.126 176.300 -0.151 0.000 0.986 244 D CA 1.655 55.571 54.000 -0.139 0.000 0.847 244 D CB -0.219 40.573 40.800 -0.013 0.000 0.942 244 D HN 0.442 nan 8.370 nan 0.000 0.467 245 L N 0.289 121.467 121.223 -0.075 0.000 2.567 245 L HA 0.086 4.427 4.340 0.001 0.000 0.225 245 L C 2.319 179.164 176.870 -0.043 0.000 1.119 245 L CA -0.175 54.644 54.840 -0.035 0.000 0.871 245 L CB 0.159 42.233 42.059 0.024 0.000 1.036 245 L HN 0.041 nan 8.230 nan 0.000 0.459 246 L N 1.138 122.321 121.223 -0.068 0.000 2.043 246 L HA -0.168 4.173 4.340 0.001 0.000 0.212 246 L C -0.187 176.624 176.870 -0.099 0.000 1.075 246 L CA 2.128 56.941 54.840 -0.045 0.000 0.752 246 L CB -1.216 40.811 42.059 -0.053 0.000 0.891 246 L HN 0.242 nan 8.230 nan 0.000 0.432 247 P HA -0.106 nan 4.420 nan 0.000 0.220 247 P C 1.875 179.126 177.300 -0.081 0.000 1.148 247 P CA 0.887 63.922 63.100 -0.107 0.000 0.803 247 P CB 0.142 31.779 31.700 -0.106 0.000 0.782 248 V N -0.788 119.081 119.914 -0.074 0.000 2.488 248 V HA -0.154 3.967 4.120 0.001 0.000 0.246 248 V C 2.411 178.460 176.094 -0.075 0.000 1.046 248 V CA 1.401 63.663 62.300 -0.064 0.000 1.053 248 V CB -1.040 30.753 31.823 -0.051 0.000 0.679 248 V HN -0.038 nan 8.190 nan 0.000 0.458 249 V N 0.011 119.881 119.914 -0.073 0.000 2.287 249 V HA -0.377 3.744 4.120 0.001 0.000 0.248 249 V C 2.420 178.440 176.094 -0.124 0.000 1.053 249 V CA 2.576 64.824 62.300 -0.087 0.000 1.027 249 V CB -0.724 31.058 31.823 -0.069 0.000 0.646 249 V HN 0.616 nan 8.190 nan 0.000 0.447 250 Q N -0.712 119.007 119.800 -0.136 0.000 2.050 250 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 250 Q C 2.387 178.263 176.000 -0.207 0.000 0.980 250 Q CA 1.745 57.429 55.803 -0.198 0.000 0.840 250 Q CB -0.223 28.399 28.738 -0.193 0.000 0.898 250 Q HN 0.530 nan 8.270 nan 0.000 0.424 251 L N 0.582 121.728 121.223 -0.128 0.000 2.013 251 L HA -0.194 4.147 4.340 0.001 0.000 0.212 251 L C 2.249 179.061 176.870 -0.098 0.000 1.073 251 L CA 2.413 57.202 54.840 -0.084 0.000 0.753 251 L CB -1.443 40.590 42.059 -0.044 0.000 0.890 251 L HN 0.394 nan 8.230 nan 0.000 0.432 252 A N -0.516 122.239 122.820 -0.109 0.000 1.898 252 A HA -0.233 4.087 4.320 0.001 0.000 0.216 252 A C 2.245 179.760 177.584 -0.115 0.000 1.181 252 A CA 1.787 53.758 52.037 -0.110 0.000 0.620 252 A CB -0.408 18.530 19.000 -0.103 0.000 0.819 252 A HN 0.522 nan 8.150 nan 0.000 0.442 253 M N -0.257 119.251 119.600 -0.153 0.000 2.086 253 M HA -0.146 4.335 4.480 0.001 0.000 0.261 253 M C 1.297 177.497 176.300 -0.166 0.000 1.067 253 M CA 1.340 56.533 55.300 -0.179 0.000 1.116 253 M CB -0.423 32.040 32.600 -0.229 0.000 1.348 253 M HN 0.346 nan 8.290 nan 0.000 0.407 254 N N 0.233 118.791 118.700 -0.235 0.000 2.467 254 N HA -0.007 4.734 4.740 0.001 0.000 0.184 254 N C 0.243 175.774 175.510 0.035 0.000 1.106 254 N CA 0.675 53.579 53.050 -0.243 0.000 0.892 254 N CB -0.089 38.016 38.487 -0.636 0.000 0.969 254 N HN 0.405 nan 8.380 nan 0.000 0.454 255 N N -0.103 118.619 118.700 0.036 0.000 2.365 255 N HA 0.092 4.833 4.740 0.001 0.000 0.257 255 N C -0.694 174.858 175.510 0.071 0.000 1.287 255 N CA 0.100 53.220 53.050 0.115 0.000 0.882 255 N CB 1.194 39.748 38.487 0.112 0.000 1.250 255 N HN -0.076 nan 8.380 nan 0.000 0.507 256 T N 0.410 115.016 114.554 0.086 0.000 2.823 256 T HA 0.202 4.553 4.350 0.001 0.000 0.279 256 T C -0.506 174.334 174.700 0.234 0.000 0.998 256 T CA -0.373 61.806 62.100 0.131 0.000 0.994 256 T CB 1.594 70.513 68.868 0.085 0.000 0.960 256 T HN 0.087 nan 8.240 nan 0.000 0.448 257 Y N 2.587 122.957 120.300 0.117 0.000 2.526 257 Y HA 0.321 4.871 4.550 0.001 0.000 0.330 257 Y C 0.609 176.511 175.900 0.003 0.000 1.156 257 Y CA 0.109 58.252 58.100 0.071 0.000 1.419 257 Y CB 0.566 39.044 38.460 0.031 0.000 1.250 257 Y HN 0.556 nan 8.280 nan 0.000 0.540 258 S N 8.019 123.284 115.700 -0.725 0.000 2.420 258 S HA 0.347 4.818 4.470 0.001 0.000 0.313 258 S C -1.864 172.150 174.600 -0.978 0.000 1.079 258 S CA -1.756 55.850 58.200 -0.989 0.000 1.104 258 S CB 1.086 63.789 63.200 -0.828 0.000 0.969 258 S HN 0.651 nan 8.310 nan 0.000 0.471 259 P HA -0.110 nan 4.420 nan 0.000 0.216 259 P C 1.505 178.657 177.300 -0.247 0.000 1.150 259 P CA 0.734 63.729 63.100 -0.175 0.000 0.837 259 P CB 0.073 31.741 31.700 -0.053 0.000 0.786 260 V N -0.869 118.847 119.914 -0.331 0.000 2.295 260 V HA -0.217 3.904 4.120 0.001 0.000 0.246 260 V C 2.292 178.265 176.094 -0.201 0.000 1.049 260 V CA 1.717 63.880 62.300 -0.229 0.000 1.024 260 V CB -1.098 30.586 31.823 -0.231 0.000 0.648 260 V HN 0.043 nan 8.190 nan 0.000 0.447 261 L N -1.022 120.031 121.223 -0.284 0.000 2.127 261 L HA 0.116 4.456 4.340 0.001 0.000 0.203 261 L C 1.905 178.668 176.870 -0.178 0.000 1.080 261 L CA 1.544 56.287 54.840 -0.162 0.000 0.768 261 L CB -0.828 41.148 42.059 -0.138 0.000 0.924 261 L HN 0.424 nan 8.230 nan 0.000 0.444 262 K N -2.255 117.863 120.400 -0.470 0.000 3.533 262 K HA -0.221 4.099 4.320 0.001 0.000 0.289 262 K C -0.736 175.363 176.600 -0.834 0.000 1.317 262 K CA 0.679 56.623 56.287 -0.571 0.000 0.967 262 K CB -1.073 31.149 32.500 -0.462 0.000 1.323 262 K HN 0.300 nan 8.250 nan 0.000 0.477 263 Y N -0.133 119.959 120.300 -0.347 0.000 2.705 263 Y HA 0.377 4.928 4.550 0.001 0.000 0.332 263 Y C 0.712 176.511 175.900 -0.168 0.000 1.157 263 Y CA -0.129 57.906 58.100 -0.109 0.000 1.091 263 Y CB 0.961 39.421 38.460 0.000 0.000 1.301 263 Y HN 0.048 nan 8.280 nan 0.000 0.488 264 T N -2.095 112.594 114.554 0.226 0.000 2.922 264 T HA 0.312 4.663 4.350 0.001 0.000 0.285 264 T C -2.355 172.471 174.700 0.211 0.000 1.005 264 T CA -2.117 60.095 62.100 0.187 0.000 1.061 264 T CB 1.655 70.681 68.868 0.263 0.000 1.007 264 T HN 0.248 nan 8.240 nan 0.000 0.502 265 P HA -0.128 nan 4.420 nan 0.000 0.216 265 P C 1.226 178.778 177.300 0.419 0.000 1.150 265 P CA 1.323 64.557 63.100 0.224 0.000 0.843 265 P CB -0.124 31.642 31.700 0.109 0.000 0.787 266 H N -0.312 119.003 119.070 0.407 0.000 2.353 266 H HA -0.114 4.443 4.556 0.001 0.000 0.300 266 H C 2.084 177.645 175.328 0.389 0.000 1.090 266 H CA 1.733 58.117 56.048 0.560 0.000 1.327 266 H CB -0.210 29.812 29.762 0.434 0.000 1.383 266 H HN 0.095 nan 8.280 nan 0.000 0.508 267 Q N -0.052 120.006 119.800 0.431 0.000 2.096 267 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 267 Q C 2.425 178.494 176.000 0.115 0.000 0.982 267 Q CA 1.598 57.562 55.803 0.268 0.000 0.850 267 Q CB 0.005 28.885 28.738 0.237 0.000 0.901 267 Q HN 0.535 nan 8.270 nan 0.000 0.422 268 L N -0.050 121.231 121.223 0.097 0.000 2.201 268 L HA -0.151 4.189 4.340 0.001 0.000 0.212 268 L C 2.213 179.067 176.870 -0.026 0.000 1.105 268 L CA 0.407 55.249 54.840 0.004 0.000 0.775 268 L CB -0.237 41.842 42.059 0.034 0.000 0.913 268 L HN 0.265 nan 8.230 nan 0.000 0.440 269 L N -1.333 119.856 121.223 -0.058 0.000 2.168 269 L HA 0.044 4.384 4.340 0.001 0.000 0.203 269 L C 1.836 178.474 176.870 -0.388 0.000 1.078 269 L CA 1.620 56.288 54.840 -0.288 0.000 0.780 269 L CB -0.237 41.436 42.059 -0.644 0.000 0.939 269 L HN -0.026 nan 8.230 nan 0.000 0.451 270 F N 0.338 120.165 119.950 -0.206 0.000 2.746 270 F HA 0.541 5.069 4.527 0.001 0.000 0.297 270 F C 1.057 176.822 175.800 -0.059 0.000 1.113 270 F CA 0.454 58.357 58.000 -0.162 0.000 1.367 270 F CB 0.160 39.002 39.000 -0.265 0.000 1.111 270 F HN 0.146 nan 8.300 nan 0.000 0.590 271 G N 0.423 109.282 108.800 0.098 0.000 3.187 271 G HA2 -0.109 3.852 3.960 0.001 0.000 0.682 271 G HA3 -0.109 3.852 3.960 0.001 0.000 0.682 271 G C 0.393 175.328 174.900 0.058 0.000 1.266 271 G CA -0.715 44.417 45.100 0.052 0.000 0.902 271 G HN 0.111 nan 8.290 nan 0.000 0.589 272 I N 0.490 121.050 120.570 -0.017 0.000 2.208 272 I HA -0.134 4.037 4.170 0.001 0.000 0.245 272 I C 2.167 178.314 176.117 0.050 0.000 1.097 272 I CA 1.935 63.224 61.300 -0.019 0.000 1.363 272 I CB 0.028 37.930 38.000 -0.163 0.000 1.051 272 I HN 0.582 nan 8.210 nan 0.000 0.413 273 D N 0.019 120.441 120.400 0.036 0.000 2.350 273 D HA 0.042 4.682 4.640 0.001 0.000 0.213 273 D C 0.849 177.172 176.300 0.037 0.000 1.031 273 D CA 0.167 54.191 54.000 0.040 0.000 0.861 273 D CB 0.276 41.094 40.800 0.030 0.000 0.926 273 D HN 0.053 nan 8.370 nan 0.000 0.520 274 S N -0.051 115.681 115.700 0.053 0.000 2.580 274 S HA 0.054 4.525 4.470 0.001 0.000 0.266 274 S C 0.135 174.747 174.600 0.019 0.000 1.354 274 S CA -0.368 57.864 58.200 0.054 0.000 1.008 274 S CB 0.275 63.537 63.200 0.104 0.000 0.898 274 S HN 0.242 nan 8.310 nan 0.000 0.555 275 N N 1.836 120.529 118.700 -0.012 0.000 2.452 275 N HA 0.086 4.827 4.740 0.001 0.000 0.266 275 N C 0.056 175.467 175.510 -0.164 0.000 1.209 275 N CA -0.052 52.952 53.050 -0.077 0.000 0.929 275 N CB 0.348 38.792 38.487 -0.071 0.000 1.063 275 N HN 0.585 nan 8.380 nan 0.000 0.472 276 T N 1.072 115.455 114.554 -0.286 0.000 2.908 276 T HA 0.044 4.395 4.350 0.001 0.000 0.301 276 T C -1.281 173.043 174.700 -0.627 0.000 1.019 276 T CA -1.325 60.403 62.100 -0.620 0.000 1.152 276 T CB 0.961 69.220 68.868 -1.015 0.000 0.966 276 T HN 0.350 nan 8.240 nan 0.000 0.540 277 P HA -0.044 nan 4.420 nan 0.000 0.214 277 P C 1.007 178.150 177.300 -0.262 0.000 1.163 277 P CA 0.881 63.765 63.100 -0.360 0.000 0.883 277 P CB -0.198 31.332 31.700 -0.284 0.000 0.788 278 F N -1.016 118.864 119.950 -0.116 0.000 2.380 278 F HA 0.520 5.048 4.527 0.001 0.000 0.295 278 F C 1.608 177.377 175.800 -0.051 0.000 1.292 278 F CA -0.315 57.641 58.000 -0.074 0.000 1.248 278 F CB -0.808 38.149 39.000 -0.072 0.000 1.338 278 F HN -0.050 nan 8.300 nan 0.000 0.524 279 A N -0.707 122.284 122.820 0.285 0.000 1.977 279 A HA 0.182 4.502 4.320 0.001 0.000 0.197 279 A C 0.293 178.021 177.584 0.240 0.000 1.554 279 A CA 0.062 52.198 52.037 0.166 0.000 1.037 279 A CB -0.382 18.665 19.000 0.078 0.000 1.083 279 A HN 0.693 nan 8.150 nan 0.000 0.471 280 N N 0.845 119.683 118.700 0.229 0.000 2.457 280 N HA 0.135 4.876 4.740 0.001 0.000 0.250 280 N C 0.376 175.897 175.510 0.018 0.000 0.982 280 N CA -0.243 52.874 53.050 0.113 0.000 0.941 280 N CB 1.197 39.702 38.487 0.030 0.000 1.120 280 N HN 0.250 nan 8.380 nan 0.000 0.505 281 Q N 2.018 121.847 119.800 0.049 0.000 2.096 281 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 281 Q C 0.102 175.957 176.000 -0.242 0.000 0.982 281 Q CA 1.607 57.337 55.803 -0.121 0.000 0.850 281 Q CB 0.268 29.044 28.738 0.064 0.000 0.901 281 Q HN 0.654 nan 8.270 nan 0.000 0.422 282 D N -1.016 119.308 120.400 -0.127 0.000 2.224 282 D HA -0.078 4.563 4.640 0.001 0.000 0.205 282 D C 1.732 177.951 176.300 -0.135 0.000 0.965 282 D CA 1.722 55.656 54.000 -0.111 0.000 0.852 282 D CB 0.137 40.900 40.800 -0.062 0.000 0.947 282 D HN 0.425 nan 8.370 nan 0.000 0.494 283 T N -2.718 111.745 114.554 -0.151 0.000 2.975 283 T HA 0.171 4.522 4.350 0.001 0.000 0.257 283 T C 1.235 175.829 174.700 -0.176 0.000 1.003 283 T CA -0.223 61.800 62.100 -0.129 0.000 0.932 283 T CB 0.179 69.003 68.868 -0.074 0.000 1.087 283 T HN 0.114 nan 8.240 nan 0.000 0.512 284 L N 1.784 122.823 121.223 -0.306 0.000 3.839 284 L HA -0.241 4.100 4.340 0.001 0.000 0.416 284 L C -0.132 176.686 176.870 -0.087 0.000 1.195 284 L CA 0.705 55.318 54.840 -0.380 0.000 0.946 284 L CB -2.338 39.474 42.059 -0.411 0.000 1.891 284 L HN 0.344 nan 8.230 nan 0.000 0.963 285 D N -1.994 118.386 120.400 -0.033 0.000 3.046 285 D HA -0.183 4.458 4.640 0.001 0.000 0.210 285 D C 0.280 176.575 176.300 -0.008 0.000 1.124 285 D CA 1.315 55.323 54.000 0.013 0.000 0.986 285 D CB -0.928 39.910 40.800 0.062 0.000 1.118 285 D HN 0.491 nan 8.370 nan 0.000 0.416 286 L N 0.575 121.778 121.223 -0.033 0.000 2.349 286 L HA 0.340 4.681 4.340 0.001 0.000 0.275 286 L C 2.060 178.915 176.870 -0.025 0.000 1.115 286 L CA 0.603 55.425 54.840 -0.031 0.000 0.820 286 L CB 1.089 43.121 42.059 -0.045 0.000 1.135 286 L HN 0.064 nan 8.230 nan 0.000 0.445 287 T N -1.282 113.262 114.554 -0.017 0.000 2.999 287 T HA 0.164 4.515 4.350 0.001 0.000 0.247 287 T C 0.912 175.604 174.700 -0.013 0.000 1.012 287 T CA -0.358 61.734 62.100 -0.013 0.000 1.048 287 T CB 0.162 69.026 68.868 -0.007 0.000 1.020 287 T HN 0.380 nan 8.240 nan 0.000 0.478 288 R N 2.698 123.190 120.500 -0.013 0.000 2.340 288 R HA 0.247 4.588 4.340 0.001 0.000 0.300 288 R C 1.759 178.050 176.300 -0.015 0.000 1.069 288 R CA -0.188 55.905 56.100 -0.012 0.000 0.984 288 R CB 0.803 31.098 30.300 -0.010 0.000 1.003 288 R HN 0.371 nan 8.270 nan 0.000 0.459 289 E N 3.844 124.036 120.200 -0.013 0.000 2.204 289 E HA -0.288 4.063 4.350 0.001 0.000 0.194 289 E C 1.068 177.660 176.600 -0.013 0.000 0.989 289 E CA 1.372 57.764 56.400 -0.014 0.000 0.824 289 E CB -0.065 29.628 29.700 -0.012 0.000 0.756 289 E HN 0.768 nan 8.360 nan 0.000 0.477 290 E N 1.017 121.211 120.200 -0.010 0.000 2.097 290 E HA -0.230 4.121 4.350 0.001 0.000 0.196 290 E C 1.750 178.343 176.600 -0.012 0.000 1.000 290 E CA 1.677 58.073 56.400 -0.007 0.000 0.804 290 E CB 0.090 29.788 29.700 -0.003 0.000 0.740 290 E HN 0.492 nan 8.360 nan 0.000 0.454 291 E N -0.055 120.135 120.200 -0.017 0.000 2.122 291 E HA -0.074 4.276 4.350 0.001 0.000 0.190 291 E C 2.236 178.816 176.600 -0.034 0.000 0.977 291 E CA 0.519 56.903 56.400 -0.026 0.000 0.820 291 E CB 0.061 29.744 29.700 -0.028 0.000 0.770 291 E HN 0.285 nan 8.360 nan 0.000 0.462 292 L N 0.869 122.073 121.223 -0.032 0.000 2.201 292 L HA -0.122 4.218 4.340 0.001 0.000 0.212 292 L C 2.613 179.463 176.870 -0.034 0.000 1.105 292 L CA 0.611 55.428 54.840 -0.038 0.000 0.775 292 L CB -0.309 41.730 42.059 -0.034 0.000 0.913 292 L HN 0.126 nan 8.230 nan 0.000 0.440 293 S N 0.425 116.109 115.700 -0.027 0.000 2.348 293 S HA -0.176 4.295 4.470 0.001 0.000 0.221 293 S C 2.043 176.626 174.600 -0.028 0.000 1.033 293 S CA 1.176 59.362 58.200 -0.024 0.000 1.010 293 S CB -0.191 63.000 63.200 -0.016 0.000 0.891 293 S HN 0.329 nan 8.310 nan 0.000 0.442 294 L N 0.626 121.832 121.223 -0.028 0.000 2.042 294 L HA -0.117 4.224 4.340 0.001 0.000 0.210 294 L C 2.586 179.427 176.870 -0.047 0.000 1.076 294 L CA 1.461 56.281 54.840 -0.035 0.000 0.749 294 L CB -0.507 41.532 42.059 -0.032 0.000 0.893 294 L HN 0.409 nan 8.230 nan 0.000 0.432 295 L N -0.749 120.442 121.223 -0.052 0.000 2.046 295 L HA -0.236 4.104 4.340 0.001 0.000 0.208 295 L C 2.607 179.444 176.870 -0.055 0.000 1.077 295 L CA 1.718 56.519 54.840 -0.064 0.000 0.747 295 L CB -0.610 41.404 42.059 -0.076 0.000 0.896 295 L HN 0.230 nan 8.230 nan 0.000 0.432 296 Q N 0.003 119.776 119.800 -0.044 0.000 2.084 296 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 296 Q C 2.176 178.158 176.000 -0.030 0.000 0.978 296 Q CA 2.026 57.808 55.803 -0.035 0.000 0.844 296 Q CB -0.197 28.522 28.738 -0.031 0.000 0.898 296 Q HN 0.686 nan 8.270 nan 0.000 0.426 297 E N 0.161 120.341 120.200 -0.033 0.000 2.058 297 E HA -0.168 4.183 4.350 0.001 0.000 0.194 297 E C 2.164 178.739 176.600 -0.041 0.000 0.997 297 E CA 0.983 57.363 56.400 -0.034 0.000 0.801 297 E CB -0.176 29.503 29.700 -0.036 0.000 0.746 297 E HN 0.302 nan 8.360 nan 0.000 0.450 298 I N 0.839 121.375 120.570 -0.057 0.000 2.127 298 I HA -0.301 3.869 4.170 0.001 0.000 0.241 298 I C 2.591 178.668 176.117 -0.067 0.000 1.075 298 I CA 1.185 62.435 61.300 -0.083 0.000 1.334 298 I CB -0.250 37.691 38.000 -0.098 0.000 1.040 298 I HN 0.038 nan 8.210 nan 0.000 0.405 299 R N 0.079 120.559 120.500 -0.033 0.000 2.105 299 R HA -0.142 4.199 4.340 0.001 0.000 0.239 299 R C 2.277 178.622 176.300 0.076 0.000 1.135 299 R CA 2.018 58.127 56.100 0.015 0.000 0.967 299 R CB -0.753 29.551 30.300 0.007 0.000 0.861 299 R HN 0.425 nan 8.270 nan 0.000 0.442 300 T N -0.016 114.567 114.554 0.047 0.000 2.812 300 T HA -0.032 4.319 4.350 0.001 0.000 0.264 300 T C 1.930 176.720 174.700 0.150 0.000 1.042 300 T CA 1.408 63.552 62.100 0.074 0.000 1.140 300 T CB 0.019 68.892 68.868 0.009 0.000 0.870 300 T HN 0.182 nan 8.240 nan 0.000 0.445 301 S N 0.494 116.226 115.700 0.053 0.000 2.483 301 S HA 0.316 4.786 4.470 0.001 0.000 0.221 301 S C 1.852 176.410 174.600 -0.070 0.000 1.030 301 S CA -0.214 57.997 58.200 0.018 0.000 0.925 301 S CB -0.160 63.022 63.200 -0.030 0.000 0.795 301 S HN 0.265 nan 8.310 nan 0.000 0.511 302 L N 0.257 121.371 121.223 -0.182 0.000 1.971 302 L HA -0.173 4.168 4.340 0.001 0.000 0.215 302 L C 1.026 177.531 176.870 -0.609 0.000 1.072 302 L CA 1.753 56.311 54.840 -0.471 0.000 0.758 302 L CB -0.169 41.485 42.059 -0.676 0.000 0.889 302 L HN 0.397 nan 8.230 nan 0.000 0.433 303 Y N -2.226 117.922 120.300 -0.254 0.000 2.607 303 Y HA 0.209 4.759 4.550 0.001 0.000 0.266 303 Y C -0.075 175.508 175.900 -0.528 0.000 1.178 303 Y CA -0.620 57.267 58.100 -0.355 0.000 1.226 303 Y CB 0.063 38.317 38.460 -0.344 0.000 1.144 303 Y HN 0.172 nan 8.280 nan 0.000 0.528 304 H N 0.722 119.829 119.070 0.061 0.000 2.541 304 H HA 0.343 4.900 4.556 0.001 0.000 0.246 304 H C -2.571 172.757 175.328 0.001 0.000 1.341 304 H CA -1.826 54.244 56.048 0.036 0.000 1.469 304 H CB 0.614 30.393 29.762 0.028 0.000 1.472 304 H HN 0.203 nan 8.280 nan 0.000 0.503 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.111 63.100 0.018 0.000 0.800 305 P CB 0.000 31.697 31.700 -0.005 0.000 0.726