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_E DATA FIRST_RESID 118 DATA SEQUENCE PQKPFDKFFM DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP TKAPSTSATV DATA SEQUENCE KSLNVLTSIA IPRVIHSDQG AAFTSSTFAE WAKERGIHLE FSTPYHPXXX DATA SEQUENCE XXVERKNSDM KRLLTKLLVG RPTKWYDLLP VVQLAMNNTY SPVLKYTPHQ DATA SEQUENCE LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTS 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 0.000 177.329 177.300 0.048 0.000 1.155 118 P CA 0.000 63.134 63.100 0.057 0.000 0.800 118 P CB 0.000 31.731 31.700 0.051 0.000 0.726 119 Q N 0.140 119.958 119.800 0.030 0.000 1.990 119 Q HA -0.028 4.313 4.340 0.000 0.000 0.200 119 Q C -0.224 175.795 176.000 0.031 0.000 0.980 119 Q CA 1.388 57.206 55.803 0.024 0.000 0.832 119 Q CB 0.185 28.928 28.738 0.009 0.000 0.897 119 Q HN 0.422 nan 8.270 nan 0.000 0.427 120 K N 0.473 120.892 120.400 0.032 0.000 2.238 120 K HA 0.460 4.781 4.320 0.000 0.000 0.239 120 K C -2.582 174.071 176.600 0.089 0.000 0.987 120 K CA -2.246 54.067 56.287 0.043 0.000 0.857 120 K CB 1.407 33.920 32.500 0.022 0.000 1.154 120 K HN -0.019 nan 8.250 nan 0.000 0.439 121 P HA 0.047 nan 4.420 nan 0.000 0.268 121 P C -0.660 176.869 177.300 0.382 0.000 1.205 121 P CA 0.183 63.439 63.100 0.260 0.000 0.771 121 P CB 0.103 31.966 31.700 0.272 0.000 0.858 122 F N -0.260 119.717 119.950 0.045 0.000 2.794 122 F HA -0.245 4.282 4.527 0.000 0.000 0.335 122 F C 1.339 176.961 175.800 -0.298 0.000 0.653 122 F CA 0.973 58.852 58.000 -0.202 0.000 1.266 122 F CB -2.125 36.773 39.000 -0.169 0.000 1.666 122 F HN 0.306 nan 8.300 nan 0.000 0.314 123 D N 0.334 120.715 120.400 -0.032 0.000 2.097 123 D HA -0.052 4.588 4.640 0.000 0.000 0.195 123 D C 1.087 177.282 176.300 -0.174 0.000 0.989 123 D CA 1.708 55.659 54.000 -0.082 0.000 0.827 123 D CB 0.105 40.889 40.800 -0.027 0.000 0.966 123 D HN 0.396 nan 8.370 nan 0.000 0.456 124 K N -0.509 119.780 120.400 -0.186 0.000 2.553 124 K HA 0.221 4.541 4.320 0.000 0.000 0.250 124 K C -1.599 174.914 176.600 -0.144 0.000 0.953 124 K CA -0.535 55.603 56.287 -0.248 0.000 0.800 124 K CB 1.175 33.531 32.500 -0.241 0.000 1.243 124 K HN -0.305 nan 8.250 nan 0.000 0.435 125 F N 3.228 123.017 119.950 -0.268 0.000 2.458 125 F HA 0.510 5.037 4.527 0.000 0.000 0.330 125 F C -0.225 175.353 175.800 -0.370 0.000 1.082 125 F CA -1.061 56.822 58.000 -0.195 0.000 0.995 125 F CB 0.854 39.781 39.000 -0.122 0.000 1.170 125 F HN 0.310 nan 8.300 nan 0.000 0.478 126 F N 3.362 123.447 119.950 0.224 0.000 2.436 126 F HA 0.581 5.108 4.527 0.001 0.000 0.340 126 F C 0.131 175.957 175.800 0.045 0.000 1.113 126 F CA -0.615 57.466 58.000 0.134 0.000 1.022 126 F CB 1.699 40.763 39.000 0.107 0.000 1.128 126 F HN 0.288 nan 8.300 nan 0.000 0.466 127 M N 3.615 123.277 119.600 0.104 0.000 2.393 127 M HA 0.548 5.028 4.480 0.000 0.000 0.299 127 M C -2.188 174.030 176.300 -0.136 0.000 1.103 127 M CA -0.261 54.982 55.300 -0.096 0.000 0.910 127 M CB 1.979 34.402 32.600 -0.296 0.000 1.659 127 M HN 0.686 nan 8.290 nan 0.000 0.445 128 D N 1.885 122.261 120.400 -0.039 0.000 2.623 128 D HA 0.348 4.988 4.640 0.000 0.000 0.241 128 D C -2.132 174.229 176.300 0.103 0.000 1.241 128 D CA -0.104 53.982 54.000 0.143 0.000 0.788 128 D CB 1.545 42.440 40.800 0.158 0.000 1.413 128 D HN 0.515 nan 8.370 nan 0.000 0.429 129 Y N 0.797 121.277 120.300 0.300 0.000 2.323 129 Y HA 0.454 5.004 4.550 0.000 0.000 0.331 129 Y C 0.537 176.540 175.900 0.172 0.000 1.092 129 Y CA -0.531 57.690 58.100 0.201 0.000 1.150 129 Y CB 1.065 39.579 38.460 0.089 0.000 1.200 129 Y HN 0.219 nan 8.280 nan 0.000 0.472 130 I N 0.332 121.098 120.570 0.328 0.000 2.707 130 I HA 1.025 5.195 4.170 0.000 0.000 0.309 130 I C 0.404 176.670 176.117 0.248 0.000 1.001 130 I CA -0.673 60.748 61.300 0.202 0.000 1.129 130 I CB 1.697 39.730 38.000 0.056 0.000 1.308 130 I HN 0.696 nan 8.210 nan 0.000 0.466 131 G N 3.300 112.146 108.800 0.077 0.000 2.408 131 G HA2 0.045 4.005 3.960 0.000 0.000 0.682 131 G HA3 0.045 4.005 3.960 0.000 0.000 0.682 131 G C -3.129 171.745 174.900 -0.043 0.000 1.303 131 G CA -0.855 44.157 45.100 -0.147 0.000 0.966 131 G HN 0.735 nan 8.290 nan 0.000 0.560 132 P HA 0.534 nan 4.420 nan 0.000 0.269 132 P C -0.209 176.866 177.300 -0.375 0.000 1.209 132 P CA -0.038 62.679 63.100 -0.637 0.000 0.776 132 P CB 0.757 32.250 31.700 -0.345 0.000 0.876 133 L N 2.817 123.813 121.223 -0.377 0.000 2.303 133 L HA 0.494 4.834 4.340 0.000 0.000 0.266 133 L C -2.198 174.663 176.870 -0.015 0.000 1.011 133 L CA -2.767 51.917 54.840 -0.259 0.000 0.818 133 L CB 1.608 43.319 42.059 -0.580 0.000 1.326 133 L HN 0.217 nan 8.230 nan 0.000 0.435 134 P HA 0.074 nan 4.420 nan 0.000 0.264 134 P C -2.539 174.962 177.300 0.335 0.000 1.193 134 P CA -1.070 62.139 63.100 0.180 0.000 0.763 134 P CB -0.405 31.405 31.700 0.183 0.000 0.810 135 P HA 0.010 nan 4.420 nan 0.000 0.258 135 P C 0.013 177.362 177.300 0.082 0.000 1.214 135 P CA 0.621 63.804 63.100 0.138 0.000 0.872 135 P CB -0.084 31.644 31.700 0.047 0.000 0.890 136 S N 4.266 119.981 115.700 0.026 0.000 2.461 136 S HA 0.135 4.605 4.470 0.000 0.000 0.322 136 S C 0.284 174.712 174.600 -0.286 0.000 1.063 136 S CA -0.352 57.695 58.200 -0.254 0.000 1.120 136 S CB -0.396 62.314 63.200 -0.818 0.000 0.968 136 S HN 0.375 nan 8.310 nan 0.000 0.467 137 Q N 2.756 122.438 119.800 -0.197 0.000 2.494 137 Q HA -0.211 4.129 4.340 0.000 0.000 0.272 137 Q C 0.935 176.760 176.000 -0.291 0.000 1.145 137 Q CA 1.140 56.807 55.803 -0.226 0.000 0.943 137 Q CB -2.334 26.212 28.738 -0.319 0.000 1.338 137 Q HN 1.739 nan 8.270 nan 0.000 0.492 138 G N -1.597 107.058 108.800 -0.242 0.000 2.199 138 G HA2 -0.362 3.599 3.960 0.000 0.000 0.254 138 G HA3 -0.362 3.599 3.960 0.000 0.000 0.254 138 G C -0.125 174.538 174.900 -0.395 0.000 0.982 138 G CA 0.415 45.322 45.100 -0.321 0.000 0.632 138 G HN 0.347 nan 8.290 nan 0.000 0.529 139 Y N -0.604 119.609 120.300 -0.145 0.000 2.320 139 Y HA 0.680 5.230 4.550 0.000 0.000 0.324 139 Y C 1.492 177.544 175.900 0.253 0.000 1.190 139 Y CA -0.393 57.732 58.100 0.043 0.000 1.215 139 Y CB 1.241 39.701 38.460 0.000 0.000 1.221 139 Y HN -0.010 nan 8.280 nan 0.000 0.486 140 L N 1.395 122.879 121.223 0.434 0.000 2.948 140 L HA 0.275 4.615 4.340 0.000 0.000 0.259 140 L C -1.040 175.737 176.870 -0.156 0.000 1.136 140 L CA 0.002 54.934 54.840 0.153 0.000 0.959 140 L CB 0.540 42.587 42.059 -0.021 0.000 1.370 140 L HN 0.570 nan 8.230 nan 0.000 0.552 141 Y N -1.299 119.208 120.300 0.345 0.000 2.609 141 Y HA 0.599 5.150 4.550 0.001 0.000 0.342 141 Y C -0.427 175.685 175.900 0.352 0.000 1.058 141 Y CA -1.071 57.181 58.100 0.253 0.000 1.055 141 Y CB 2.077 40.651 38.460 0.191 0.000 1.292 141 Y HN -0.489 nan 8.280 nan 0.000 0.476 142 V N 2.661 122.844 119.914 0.448 0.000 2.531 142 V HA 0.316 4.437 4.120 0.000 0.000 0.301 142 V C -1.029 175.246 176.094 0.301 0.000 1.034 142 V CA -0.785 61.726 62.300 0.352 0.000 0.865 142 V CB 1.862 33.779 31.823 0.156 0.000 0.995 142 V HN 0.545 nan 8.190 nan 0.000 0.424 143 L N 6.791 128.129 121.223 0.192 0.000 2.315 143 L HA 0.470 4.810 4.340 0.000 0.000 0.283 143 L C -0.265 176.625 176.870 0.032 0.000 1.089 143 L CA 0.548 55.282 54.840 -0.177 0.000 0.833 143 L CB 1.083 43.000 42.059 -0.238 0.000 1.170 143 L HN 0.473 nan 8.230 nan 0.000 0.442 144 V N 6.393 126.297 119.914 -0.017 0.000 2.370 144 V HA 0.427 4.547 4.120 0.000 0.000 0.279 144 V C -0.242 175.879 176.094 0.045 0.000 1.029 144 V CA -0.591 61.730 62.300 0.035 0.000 0.870 144 V CB 1.473 33.311 31.823 0.024 0.000 0.984 144 V HN 0.510 nan 8.190 nan 0.000 0.451 145 V N 5.869 125.848 119.914 0.108 0.000 2.444 145 V HA 0.513 4.633 4.120 0.000 0.000 0.294 145 V C -0.275 175.913 176.094 0.157 0.000 1.022 145 V CA -0.599 61.748 62.300 0.079 0.000 0.850 145 V CB 1.894 33.706 31.823 -0.019 0.000 0.992 145 V HN 0.582 nan 8.190 nan 0.000 0.426 146 V N 3.293 123.294 119.914 0.145 0.000 2.448 146 V HA 0.371 4.491 4.120 0.000 0.000 0.295 146 V C -0.285 176.006 176.094 0.329 0.000 1.025 146 V CA -0.623 61.793 62.300 0.194 0.000 0.859 146 V CB 1.958 33.873 31.823 0.154 0.000 0.988 146 V HN 0.976 nan 8.190 nan 0.000 0.431 147 D N 3.595 124.212 120.400 0.360 0.000 2.350 147 D HA 0.375 5.015 4.640 0.000 0.000 0.249 147 D C 1.280 177.819 176.300 0.399 0.000 1.119 147 D CA 0.729 55.019 54.000 0.484 0.000 0.886 147 D CB 1.911 42.993 40.800 0.471 0.000 1.195 147 D HN 0.540 nan 8.370 nan 0.000 0.437 148 G N 3.504 112.555 108.800 0.418 0.000 2.484 148 G HA2 -0.282 3.679 3.960 0.000 0.000 0.215 148 G HA3 -0.282 3.679 3.960 0.000 0.000 0.215 148 G C 1.347 176.396 174.900 0.250 0.000 1.219 148 G CA 0.592 45.949 45.100 0.429 0.000 0.791 148 G HN 0.567 nan 8.290 nan 0.000 0.550 149 M N 1.496 121.211 119.600 0.192 0.000 2.067 149 M HA -0.108 4.372 4.480 0.000 0.000 0.260 149 M C 2.756 179.132 176.300 0.126 0.000 1.069 149 M CA 2.524 57.905 55.300 0.136 0.000 1.117 149 M CB -0.886 31.782 32.600 0.113 0.000 1.334 149 M HN 0.425 nan 8.290 nan 0.000 0.407 150 T N -3.216 111.428 114.554 0.149 0.000 3.043 150 T HA 0.203 4.554 4.350 0.000 0.000 0.263 150 T C 1.500 176.278 174.700 0.129 0.000 1.094 150 T CA 1.165 63.347 62.100 0.136 0.000 1.127 150 T CB -0.364 68.594 68.868 0.150 0.000 0.905 150 T HN 0.685 nan 8.240 nan 0.000 0.490 151 G N 0.916 109.791 108.800 0.125 0.000 2.168 151 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 151 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 151 G C -0.066 174.843 174.900 0.015 0.000 0.977 151 G CA 0.101 45.239 45.100 0.062 0.000 0.659 151 G HN 0.669 nan 8.290 nan 0.000 0.533 152 F N 2.641 122.508 119.950 -0.139 0.000 2.538 152 F HA 0.475 5.002 4.527 0.001 0.000 0.371 152 F C 0.844 176.306 175.800 -0.564 0.000 1.087 152 F CA 0.993 58.767 58.000 -0.376 0.000 1.250 152 F CB 0.809 39.509 39.000 -0.500 0.000 1.110 152 F HN 0.026 nan 8.300 nan 0.000 0.570 153 T N 6.209 120.261 114.554 -0.837 0.000 2.797 153 T HA 0.247 4.597 4.350 0.000 0.000 0.279 153 T C -0.837 173.459 174.700 -0.673 0.000 0.991 153 T CA -0.437 61.341 62.100 -0.538 0.000 0.979 153 T CB 0.685 69.352 68.868 -0.335 0.000 0.943 153 T HN 0.438 nan 8.240 nan 0.000 0.444 154 W N 3.515 124.736 121.300 -0.131 0.000 2.520 154 W HA 0.562 5.223 4.660 0.002 0.000 0.323 154 W C -0.849 175.498 176.519 -0.287 0.000 1.062 154 W CA -0.949 56.279 57.345 -0.196 0.000 1.215 154 W CB 1.127 30.542 29.460 -0.075 0.000 1.340 154 W HN 0.345 nan 8.180 nan 0.000 0.516 155 L N 3.675 124.758 121.223 -0.233 0.000 2.333 155 L HA 0.442 4.783 4.340 0.000 0.000 0.280 155 L C -1.269 175.390 176.870 -0.352 0.000 1.004 155 L CA -1.021 53.710 54.840 -0.182 0.000 0.820 155 L CB 1.057 43.057 42.059 -0.098 0.000 1.247 155 L HN 0.261 nan 8.230 nan 0.000 0.416 156 Y N 3.482 123.858 120.300 0.126 0.000 2.326 156 Y HA 0.378 4.929 4.550 0.001 0.000 0.329 156 Y C -2.231 173.789 175.900 0.199 0.000 0.973 156 Y CA -2.558 55.626 58.100 0.139 0.000 1.162 156 Y CB 1.672 40.203 38.460 0.119 0.000 1.147 156 Y HN 0.362 nan 8.280 nan 0.000 0.456 157 P HA 0.178 nan 4.420 nan 0.000 0.276 157 P C -0.314 177.254 177.300 0.447 0.000 1.230 157 P CA -0.062 63.251 63.100 0.354 0.000 0.776 157 P CB 1.681 33.443 31.700 0.104 0.000 0.888 158 T N -0.945 113.992 114.554 0.639 0.000 2.865 158 T HA 0.420 4.770 4.350 0.000 0.000 0.294 158 T C 0.683 175.741 174.700 0.597 0.000 1.119 158 T CA -0.810 61.656 62.100 0.610 0.000 1.007 158 T CB 1.866 71.006 68.868 0.453 0.000 1.225 158 T HN 0.219 nan 8.240 nan 0.000 0.515 159 K N -0.147 120.440 120.400 0.311 0.000 2.361 159 K HA 0.565 4.885 4.320 0.000 0.000 0.194 159 K C 0.563 177.279 176.600 0.194 0.000 1.032 159 K CA 0.048 56.429 56.287 0.158 0.000 1.048 159 K CB 0.699 33.161 32.500 -0.063 0.000 0.842 159 K HN 0.752 nan 8.250 nan 0.000 0.526 160 A N 1.782 124.655 122.820 0.089 0.000 2.606 160 A HA 0.424 4.744 4.320 0.000 0.000 0.293 160 A C -2.806 174.390 177.584 -0.647 0.000 1.082 160 A CA -1.258 50.660 52.037 -0.199 0.000 0.685 160 A CB 1.313 20.206 19.000 -0.180 0.000 1.284 160 A HN -0.169 nan 8.150 nan 0.000 0.408 161 P HA 0.213 nan 4.420 nan 0.000 0.209 161 P C -0.234 176.431 177.300 -1.058 0.000 1.843 161 P CA 0.116 62.145 63.100 -1.785 0.000 0.985 161 P CB -0.122 30.517 31.700 -1.768 0.000 1.904 162 S N -0.804 114.519 115.700 -0.629 0.000 2.690 162 S HA 0.368 4.838 4.470 0.000 0.000 0.291 162 S C 1.320 175.774 174.600 -0.242 0.000 1.138 162 S CA -0.321 57.664 58.200 -0.358 0.000 1.013 162 S CB 0.632 63.699 63.200 -0.223 0.000 1.053 162 S HN 0.044 nan 8.310 nan 0.000 0.539 163 T N 2.215 116.652 114.554 -0.195 0.000 2.684 163 T HA -0.165 4.185 4.350 0.000 0.000 0.267 163 T C 2.260 176.922 174.700 -0.063 0.000 1.036 163 T CA 2.230 64.258 62.100 -0.119 0.000 1.148 163 T CB -0.875 67.978 68.868 -0.025 0.000 0.863 163 T HN 0.910 nan 8.240 nan 0.000 0.436 164 S N 2.011 117.679 115.700 -0.052 0.000 2.383 164 S HA -0.052 4.418 4.470 0.000 0.000 0.229 164 S C 2.384 176.966 174.600 -0.031 0.000 1.030 164 S CA 1.119 59.299 58.200 -0.033 0.000 1.002 164 S CB -0.632 62.555 63.200 -0.021 0.000 0.829 164 S HN 0.514 nan 8.310 nan 0.000 0.467 165 A N 1.384 124.195 122.820 -0.015 0.000 2.014 165 A HA 0.059 4.380 4.320 0.000 0.000 0.218 165 A C 2.351 179.966 177.584 0.051 0.000 1.163 165 A CA 1.734 53.799 52.037 0.047 0.000 0.652 165 A CB -1.297 17.760 19.000 0.096 0.000 0.808 165 A HN 0.604 nan 8.150 nan 0.000 0.449 166 T N -0.509 114.061 114.554 0.027 0.000 2.770 166 T HA -0.075 4.275 4.350 0.000 0.000 0.263 166 T C 1.899 176.483 174.700 -0.193 0.000 1.039 166 T CA 1.384 63.465 62.100 -0.031 0.000 1.142 166 T CB -0.452 68.377 68.868 -0.066 0.000 0.868 166 T HN 0.123 nan 8.240 nan 0.000 0.435 167 V N 2.007 121.769 119.914 -0.253 0.000 2.287 167 V HA -0.232 3.888 4.120 0.000 0.000 0.248 167 V C 2.581 178.477 176.094 -0.329 0.000 1.053 167 V CA 1.827 63.798 62.300 -0.548 0.000 1.027 167 V CB -0.588 30.966 31.823 -0.449 0.000 0.646 167 V HN 0.455 nan 8.190 nan 0.000 0.447 168 K N -0.069 120.236 120.400 -0.158 0.000 2.032 168 K HA -0.198 4.122 4.320 0.000 0.000 0.209 168 K C 2.303 178.825 176.600 -0.129 0.000 1.048 168 K CA 2.067 58.307 56.287 -0.078 0.000 0.927 168 K CB -0.205 32.287 32.500 -0.013 0.000 0.712 168 K HN 0.488 nan 8.250 nan 0.000 0.441 169 S N 1.208 116.779 115.700 -0.215 0.000 2.371 169 S HA -0.042 4.429 4.470 0.000 0.000 0.224 169 S C 1.889 176.138 174.600 -0.585 0.000 1.029 169 S CA 0.935 58.831 58.200 -0.506 0.000 0.978 169 S CB -0.135 62.738 63.200 -0.544 0.000 0.833 169 S HN 0.267 nan 8.310 nan 0.000 0.466 170 L N 1.687 122.700 121.223 -0.349 0.000 2.156 170 L HA -0.058 4.282 4.340 0.000 0.000 0.208 170 L C 2.088 178.999 176.870 0.068 0.000 1.095 170 L CA 0.625 55.371 54.840 -0.158 0.000 0.770 170 L CB -0.621 41.360 42.059 -0.130 0.000 0.914 170 L HN 0.253 nan 8.230 nan 0.000 0.439 171 N N -0.082 118.660 118.700 0.069 0.000 2.149 171 N HA -0.153 4.588 4.740 0.000 0.000 0.188 171 N C 1.864 177.435 175.510 0.101 0.000 1.019 171 N CA 1.223 54.388 53.050 0.191 0.000 0.857 171 N CB -0.362 38.224 38.487 0.164 0.000 0.997 171 N HN 0.110 nan 8.380 nan 0.000 0.426 172 V N 1.320 121.242 119.914 0.014 0.000 2.237 172 V HA -0.184 3.936 4.120 0.000 0.000 0.245 172 V C 2.403 178.528 176.094 0.050 0.000 1.046 172 V CA 1.180 63.502 62.300 0.037 0.000 1.007 172 V CB -0.706 31.139 31.823 0.037 0.000 0.638 172 V HN 0.192 nan 8.190 nan 0.000 0.445 173 L N 1.249 122.451 121.223 -0.034 0.000 2.012 173 L HA -0.175 4.166 4.340 0.000 0.000 0.210 173 L C 2.497 179.424 176.870 0.096 0.000 1.073 173 L CA 2.837 57.640 54.840 -0.062 0.000 0.748 173 L CB -1.103 40.788 42.059 -0.279 0.000 0.891 173 L HN 0.624 nan 8.230 nan 0.000 0.431 174 T N -4.437 110.212 114.554 0.159 0.000 3.215 174 T HA 0.043 4.393 4.350 0.000 0.000 0.254 174 T C 1.594 176.357 174.700 0.105 0.000 1.149 174 T CA 0.741 62.963 62.100 0.203 0.000 1.042 174 T CB -0.503 68.505 68.868 0.234 0.000 0.966 174 T HN 0.296 nan 8.240 nan 0.000 0.534 175 S N 0.950 116.702 115.700 0.087 0.000 2.489 175 S HA 0.165 4.635 4.470 0.000 0.000 0.228 175 S C 1.703 176.309 174.600 0.010 0.000 0.995 175 S CA 0.115 58.344 58.200 0.048 0.000 0.934 175 S CB -0.175 63.064 63.200 0.064 0.000 0.771 175 S HN 0.453 nan 8.310 nan 0.000 0.522 176 I N 1.043 121.619 120.570 0.010 0.000 2.339 176 I HA 0.237 4.408 4.170 0.000 0.000 0.245 176 I C 1.034 176.973 176.117 -0.296 0.000 1.096 176 I CA 0.609 61.853 61.300 -0.094 0.000 1.408 176 I CB -1.164 36.826 38.000 -0.016 0.000 1.092 176 I HN 0.193 nan 8.210 nan 0.000 0.423 177 A N 0.335 122.970 122.820 -0.308 0.000 2.590 177 A HA 0.576 4.896 4.320 0.000 0.000 0.294 177 A C -1.010 176.541 177.584 -0.055 0.000 1.046 177 A CA -0.568 51.227 52.037 -0.404 0.000 0.684 177 A CB 0.646 19.034 19.000 -1.021 0.000 1.279 177 A HN 0.054 nan 8.150 nan 0.000 0.415 178 I N 3.054 123.582 120.570 -0.069 0.000 2.301 178 I HA 0.303 4.473 4.170 0.000 0.000 0.292 178 I C -1.873 174.214 176.117 -0.050 0.000 1.046 178 I CA -1.674 59.604 61.300 -0.036 0.000 1.282 178 I CB 1.255 39.192 38.000 -0.106 0.000 1.409 178 I HN 0.424 nan 8.210 nan 0.000 0.484 179 P HA 0.146 nan 4.420 nan 0.000 0.268 179 P C 0.152 177.311 177.300 -0.235 0.000 1.205 179 P CA -0.219 62.664 63.100 -0.362 0.000 0.771 179 P CB 1.126 32.329 31.700 -0.827 0.000 0.858 180 R N 0.940 121.315 120.500 -0.207 0.000 2.090 180 R HA 0.099 4.439 4.340 0.000 0.000 0.228 180 R C 0.277 176.510 176.300 -0.112 0.000 1.110 180 R CA 1.039 57.056 56.100 -0.138 0.000 0.973 180 R CB 0.080 30.313 30.300 -0.112 0.000 0.869 180 R HN 0.326 nan 8.270 nan 0.000 0.440 181 V N 0.814 120.633 119.914 -0.157 0.000 2.808 181 V HA 0.354 4.474 4.120 0.000 0.000 0.308 181 V C -0.909 175.074 176.094 -0.186 0.000 1.099 181 V CA -0.756 61.478 62.300 -0.110 0.000 0.920 181 V CB 2.467 34.262 31.823 -0.047 0.000 1.014 181 V HN 0.043 nan 8.190 nan 0.000 0.425 182 I N 4.190 124.666 120.570 -0.158 0.000 2.418 182 I HA 0.432 4.602 4.170 0.000 0.000 0.287 182 I C -0.593 175.405 176.117 -0.198 0.000 1.008 182 I CA -0.511 60.718 61.300 -0.119 0.000 1.104 182 I CB 1.507 39.511 38.000 0.006 0.000 1.264 182 I HN 0.655 nan 8.210 nan 0.000 0.438 183 H N 6.171 125.062 119.070 -0.299 0.000 2.467 183 H HA 0.612 5.168 4.556 0.000 0.000 0.326 183 H C -0.955 174.276 175.328 -0.162 0.000 1.094 183 H CA -0.120 55.775 56.048 -0.255 0.000 1.253 183 H CB 1.723 31.329 29.762 -0.260 0.000 1.439 183 H HN 0.726 nan 8.280 nan 0.000 0.479 184 S N 2.984 118.319 115.700 -0.608 0.000 2.671 184 S HA 0.278 4.748 4.470 0.000 0.000 0.277 184 S C -0.848 173.656 174.600 -0.161 0.000 1.165 184 S CA -0.977 57.010 58.200 -0.355 0.000 0.822 184 S CB 1.888 64.700 63.200 -0.647 0.000 1.150 184 S HN 0.679 nan 8.310 nan 0.000 0.479 185 D N -0.014 120.454 120.400 0.115 0.000 2.414 185 D HA 0.200 4.841 4.640 0.000 0.000 0.259 185 D C 0.171 176.688 176.300 0.361 0.000 1.269 185 D CA -0.417 53.720 54.000 0.228 0.000 1.028 185 D CB -0.024 40.905 40.800 0.215 0.000 1.093 185 D HN 0.646 nan 8.370 nan 0.000 0.545 186 Q N -0.792 119.126 119.800 0.197 0.000 2.242 186 Q HA 0.268 4.608 4.340 0.000 0.000 0.246 186 Q C 0.421 176.439 176.000 0.030 0.000 0.883 186 Q CA -0.446 55.383 55.803 0.043 0.000 0.984 186 Q CB 0.440 29.124 28.738 -0.090 0.000 1.096 186 Q HN 0.560 nan 8.270 nan 0.000 0.452 187 G N 0.162 109.031 108.800 0.115 0.000 2.391 187 G HA2 0.075 4.035 3.960 0.000 0.000 0.234 187 G HA3 0.075 4.035 3.960 0.000 0.000 0.234 187 G C 0.952 175.720 174.900 -0.220 0.000 1.284 187 G CA 0.273 45.316 45.100 -0.094 0.000 0.873 187 G HN 0.399 nan 8.290 nan 0.000 0.549 188 A N 2.440 125.114 122.820 -0.243 0.000 1.978 188 A HA 0.086 4.406 4.320 0.000 0.000 0.220 188 A C 2.781 180.203 177.584 -0.270 0.000 1.170 188 A CA 2.394 54.304 52.037 -0.213 0.000 0.636 188 A CB -0.606 18.285 19.000 -0.181 0.000 0.810 188 A HN 1.458 nan 8.150 nan 0.000 0.448 189 A N -0.933 121.597 122.820 -0.482 0.000 1.940 189 A HA -0.021 4.299 4.320 0.000 0.000 0.219 189 A C 1.741 179.033 177.584 -0.486 0.000 1.176 189 A CA 1.708 53.413 52.037 -0.554 0.000 0.631 189 A CB -0.655 17.881 19.000 -0.774 0.000 0.814 189 A HN 0.517 nan 8.150 nan 0.000 0.446 190 F N -0.073 119.767 119.950 -0.183 0.000 2.698 190 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 190 F C 2.406 178.360 175.800 0.258 0.000 1.124 190 F CA 1.163 59.093 58.000 -0.116 0.000 1.426 190 F CB -0.839 38.215 39.000 0.090 0.000 1.120 190 F HN 0.293 nan 8.300 nan 0.000 0.583 191 T N -3.018 111.641 114.554 0.175 0.000 3.040 191 T HA 0.127 4.477 4.350 0.000 0.000 0.250 191 T C 0.913 175.664 174.700 0.086 0.000 1.058 191 T CA 0.176 62.289 62.100 0.022 0.000 0.988 191 T CB -0.716 68.022 68.868 -0.218 0.000 0.993 191 T HN 0.111 nan 8.240 nan 0.000 0.519 192 S N 1.055 116.830 115.700 0.124 0.000 2.573 192 S HA 0.245 4.715 4.470 0.000 0.000 0.277 192 S C 1.489 176.188 174.600 0.165 0.000 1.346 192 S CA -0.047 58.218 58.200 0.108 0.000 1.034 192 S CB 1.287 64.535 63.200 0.080 0.000 0.879 192 S HN 0.217 nan 8.310 nan 0.000 0.528 193 S N 1.815 117.581 115.700 0.110 0.000 2.383 193 S HA -0.128 4.343 4.470 0.000 0.000 0.229 193 S C 1.828 176.511 174.600 0.139 0.000 1.030 193 S CA 1.929 60.195 58.200 0.109 0.000 1.002 193 S CB -1.191 62.051 63.200 0.071 0.000 0.829 193 S HN 0.873 nan 8.310 nan 0.000 0.467 194 T N 1.014 115.656 114.554 0.146 0.000 2.746 194 T HA -0.042 4.308 4.350 0.000 0.000 0.267 194 T C 1.327 176.182 174.700 0.259 0.000 1.039 194 T CA 1.359 63.559 62.100 0.167 0.000 1.142 194 T CB -0.459 68.487 68.868 0.131 0.000 0.866 194 T HN 0.494 nan 8.240 nan 0.000 0.444 195 F N 1.950 121.986 119.950 0.143 0.000 2.186 195 F HA 0.131 4.659 4.527 0.001 0.000 0.299 195 F C 2.392 178.365 175.800 0.289 0.000 1.090 195 F CA 0.579 58.708 58.000 0.214 0.000 1.307 195 F CB -0.587 38.534 39.000 0.201 0.000 1.019 195 F HN 0.130 nan 8.300 nan 0.000 0.489 196 A N -0.213 122.745 122.820 0.229 0.000 1.930 196 A HA -0.160 4.160 4.320 0.000 0.000 0.217 196 A C 2.099 179.713 177.584 0.050 0.000 1.175 196 A CA 1.698 53.809 52.037 0.123 0.000 0.627 196 A CB -0.732 18.369 19.000 0.168 0.000 0.815 196 A HN 0.489 nan 8.150 nan 0.000 0.443 197 E N -1.575 118.676 120.200 0.085 0.000 2.072 197 E HA -0.224 4.127 4.350 0.000 0.000 0.191 197 E C 1.708 178.331 176.600 0.040 0.000 0.985 197 E CA 1.308 57.742 56.400 0.057 0.000 0.801 197 E CB -0.248 29.500 29.700 0.080 0.000 0.750 197 E HN 0.857 nan 8.360 nan 0.000 0.452 198 W N 1.324 122.556 121.300 -0.113 0.000 2.358 198 W HA -0.191 4.469 4.660 -0.000 0.000 0.303 198 W C 2.273 178.652 176.519 -0.232 0.000 1.208 198 W CA 2.054 59.306 57.345 -0.154 0.000 1.274 198 W CB -0.222 29.150 29.460 -0.146 0.000 1.138 198 W HN 0.029 nan 8.180 nan 0.000 0.515 199 A N 0.414 123.096 122.820 -0.231 0.000 1.873 199 A HA -0.192 4.128 4.320 0.000 0.000 0.215 199 A C 2.032 179.410 177.584 -0.344 0.000 1.186 199 A CA 1.875 53.662 52.037 -0.417 0.000 0.616 199 A CB -1.018 17.812 19.000 -0.283 0.000 0.823 199 A HN 0.369 nan 8.150 nan 0.000 0.442 200 K N -0.116 120.163 120.400 -0.201 0.000 2.103 200 K HA -0.198 4.122 4.320 0.000 0.000 0.207 200 K C 1.844 178.337 176.600 -0.178 0.000 1.048 200 K CA 1.761 57.963 56.287 -0.142 0.000 0.930 200 K CB -0.170 32.288 32.500 -0.070 0.000 0.716 200 K HN 0.616 nan 8.250 nan 0.000 0.444 201 E N -0.170 119.895 120.200 -0.226 0.000 2.152 201 E HA -0.105 4.245 4.350 0.000 0.000 0.192 201 E C 1.757 178.175 176.600 -0.304 0.000 0.983 201 E CA 0.696 56.958 56.400 -0.230 0.000 0.818 201 E CB 0.199 29.772 29.700 -0.212 0.000 0.758 201 E HN 0.277 nan 8.360 nan 0.000 0.467 202 R N -0.496 119.722 120.500 -0.470 0.000 2.310 202 R HA 0.074 4.414 4.340 0.000 0.000 0.202 202 R C 0.966 177.074 176.300 -0.321 0.000 0.933 202 R CA 0.617 56.435 56.100 -0.471 0.000 1.054 202 R CB 0.642 30.475 30.300 -0.780 0.000 0.985 202 R HN 0.191 nan 8.270 nan 0.000 0.489 203 G N 2.050 110.693 108.800 -0.261 0.000 2.160 203 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 203 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 203 G C 0.059 174.859 174.900 -0.167 0.000 1.022 203 G CA -0.110 44.883 45.100 -0.179 0.000 0.741 203 G HN 0.260 nan 8.290 nan 0.000 0.508 204 I N 1.024 121.468 120.570 -0.210 0.000 2.336 204 I HA 0.279 4.450 4.170 0.000 0.000 0.292 204 I C 0.782 176.841 176.117 -0.097 0.000 0.991 204 I CA -0.969 60.231 61.300 -0.167 0.000 1.227 204 I CB 1.207 39.077 38.000 -0.216 0.000 1.366 204 I HN 0.207 nan 8.210 nan 0.000 0.466 205 H N 7.486 126.467 119.070 -0.148 0.000 2.620 205 H HA 0.378 4.934 4.556 0.000 0.000 0.313 205 H C -1.196 174.037 175.328 -0.158 0.000 1.075 205 H CA -0.514 55.455 56.048 -0.131 0.000 1.397 205 H CB 1.048 30.741 29.762 -0.114 0.000 1.446 205 H HN 0.475 nan 8.280 nan 0.000 0.493 206 L N 5.050 125.856 121.223 -0.695 0.000 2.275 206 L HA 0.266 4.607 4.340 0.000 0.000 0.288 206 L C 0.243 176.493 176.870 -1.034 0.000 1.046 206 L CA -0.294 54.110 54.840 -0.726 0.000 0.805 206 L CB 1.477 43.198 42.059 -0.562 0.000 1.193 206 L HN 0.624 nan 8.230 nan 0.000 0.426 207 E N 3.406 123.126 120.200 -0.800 0.000 2.165 207 E HA 0.434 4.785 4.350 0.000 0.000 0.266 207 E C -1.521 174.726 176.600 -0.588 0.000 0.889 207 E CA -0.648 55.454 56.400 -0.497 0.000 0.756 207 E CB 1.147 30.806 29.700 -0.069 0.000 1.131 207 E HN 0.266 nan 8.360 nan 0.000 0.411 208 F N 1.518 121.416 119.950 -0.087 0.000 2.425 208 F HA 0.300 4.827 4.527 0.000 0.000 0.331 208 F C 0.826 176.619 175.800 -0.012 0.000 1.085 208 F CA -0.738 57.188 58.000 -0.123 0.000 1.028 208 F CB 1.862 40.859 39.000 -0.005 0.000 1.177 208 F HN 0.251 nan 8.300 nan 0.000 0.487 209 S N 1.155 116.950 115.700 0.159 0.000 2.516 209 S HA 0.337 4.807 4.470 0.000 0.000 0.282 209 S C 0.228 174.969 174.600 0.235 0.000 1.286 209 S CA -0.321 58.037 58.200 0.263 0.000 1.066 209 S CB -0.038 63.300 63.200 0.229 0.000 0.884 209 S HN 0.745 nan 8.310 nan 0.000 0.491 210 T N 1.101 115.801 114.554 0.242 0.000 2.910 210 T HA 0.573 4.923 4.350 0.000 0.000 0.287 210 T C -2.264 172.475 174.700 0.066 0.000 1.050 210 T CA -1.758 60.445 62.100 0.172 0.000 1.011 210 T CB 1.424 70.445 68.868 0.254 0.000 1.195 210 T HN 0.258 nan 8.240 nan 0.000 0.540 211 P HA 0.027 nan 4.420 nan 0.000 0.225 211 P C 0.698 177.789 177.300 -0.348 0.000 1.156 211 P CA 0.914 63.880 63.100 -0.223 0.000 0.787 211 P CB -0.102 31.380 31.700 -0.363 0.000 0.802 212 Y N -0.397 119.791 120.300 -0.188 0.000 2.347 212 Y HA 0.034 4.585 4.550 0.000 0.000 0.294 212 Y C 1.417 177.054 175.900 -0.438 0.000 1.117 212 Y CA 0.652 58.520 58.100 -0.387 0.000 1.184 212 Y CB -0.216 37.868 38.460 -0.626 0.000 1.047 212 Y HN 0.060 nan 8.280 nan 0.000 0.546 213 H N 0.265 119.474 119.070 0.231 0.000 2.541 213 H HA 0.283 4.839 4.556 0.000 0.000 0.246 213 H C -2.646 172.790 175.328 0.180 0.000 1.341 213 H CA -2.387 53.773 56.048 0.186 0.000 1.469 213 H CB 0.059 29.937 29.762 0.193 0.000 1.472 213 H HN 0.109 nan 8.280 nan 0.000 0.503 221 E N 0.609 120.687 120.200 -0.203 0.000 2.107 221 E HA -0.170 4.181 4.350 0.000 0.000 0.191 221 E C 2.019 178.552 176.600 -0.113 0.000 0.982 221 E CA 1.301 57.596 56.400 -0.174 0.000 0.809 221 E CB -0.006 29.644 29.700 -0.083 0.000 0.756 221 E HN 0.409 nan 8.360 nan 0.000 0.459 222 R N 1.868 122.317 120.500 -0.085 0.000 2.119 222 R HA -0.032 4.308 4.340 0.000 0.000 0.222 222 R C 2.084 178.341 176.300 -0.072 0.000 1.088 222 R CA 1.053 57.117 56.100 -0.060 0.000 0.984 222 R CB -0.299 29.976 30.300 -0.042 0.000 0.884 222 R HN -0.069 nan 8.270 nan 0.000 0.447 223 K N 0.572 120.913 120.400 -0.097 0.000 2.020 223 K HA -0.151 4.170 4.320 0.000 0.000 0.212 223 K C 1.279 177.816 176.600 -0.105 0.000 1.050 223 K CA 1.882 58.108 56.287 -0.101 0.000 0.929 223 K CB -0.274 32.154 32.500 -0.119 0.000 0.714 223 K HN 0.205 nan 8.250 nan 0.000 0.443 224 N N 0.562 119.177 118.700 -0.143 0.000 2.120 224 N HA -0.122 4.618 4.740 0.000 0.000 0.188 224 N C 1.889 177.361 175.510 -0.063 0.000 1.024 224 N CA 1.144 54.123 53.050 -0.118 0.000 0.852 224 N CB -0.543 37.842 38.487 -0.171 0.000 1.003 224 N HN 0.173 nan 8.380 nan 0.000 0.424 225 S N 0.688 116.355 115.700 -0.054 0.000 2.383 225 S HA -0.091 4.380 4.470 0.000 0.000 0.227 225 S C 1.147 175.734 174.600 -0.023 0.000 1.026 225 S CA 1.072 59.260 58.200 -0.022 0.000 0.981 225 S CB -0.081 63.111 63.200 -0.013 0.000 0.818 225 S HN 0.195 nan 8.310 nan 0.000 0.472 226 D N 0.899 121.278 120.400 -0.035 0.000 2.194 226 D HA -0.037 4.603 4.640 0.000 0.000 0.204 226 D C 1.875 178.152 176.300 -0.038 0.000 0.964 226 D CA 0.668 54.648 54.000 -0.033 0.000 0.846 226 D CB -0.380 40.398 40.800 -0.036 0.000 0.962 226 D HN 0.416 nan 8.370 nan 0.000 0.490 227 M N 0.700 120.272 119.600 -0.047 0.000 2.159 227 M HA -0.159 4.322 4.480 0.000 0.000 0.263 227 M C 1.482 177.755 176.300 -0.045 0.000 1.063 227 M CA 1.436 56.704 55.300 -0.053 0.000 1.110 227 M CB 0.015 32.576 32.600 -0.065 0.000 1.374 227 M HN -0.205 nan 8.290 nan 0.000 0.411 228 K N -0.353 120.028 120.400 -0.031 0.000 2.217 228 K HA -0.097 4.223 4.320 0.000 0.000 0.202 228 K C 2.153 178.740 176.600 -0.023 0.000 1.051 228 K CA 0.947 57.223 56.287 -0.018 0.000 0.952 228 K CB -0.092 32.413 32.500 0.008 0.000 0.736 228 K HN 0.342 nan 8.250 nan 0.000 0.453 229 R N 0.614 121.099 120.500 -0.024 0.000 2.062 229 R HA -0.102 4.238 4.340 0.000 0.000 0.231 229 R C 2.237 178.514 176.300 -0.038 0.000 1.136 229 R CA 1.207 57.292 56.100 -0.026 0.000 0.948 229 R CB -0.305 29.982 30.300 -0.022 0.000 0.845 229 R HN 0.112 nan 8.270 nan 0.000 0.430 230 L N 1.034 122.233 121.223 -0.040 0.000 2.012 230 L HA -0.171 4.169 4.340 0.000 0.000 0.210 230 L C 2.048 178.885 176.870 -0.056 0.000 1.073 230 L CA 1.608 56.421 54.840 -0.045 0.000 0.748 230 L CB -0.640 41.392 42.059 -0.045 0.000 0.891 230 L HN 0.214 nan 8.230 nan 0.000 0.431 231 L N -0.602 120.585 121.223 -0.061 0.000 2.012 231 L HA -0.225 4.115 4.340 0.000 0.000 0.210 231 L C 2.466 179.274 176.870 -0.103 0.000 1.073 231 L CA 2.486 57.281 54.840 -0.075 0.000 0.748 231 L CB -1.022 40.996 42.059 -0.068 0.000 0.891 231 L HN 0.383 nan 8.230 nan 0.000 0.431 232 T N -0.896 113.599 114.554 -0.098 0.000 2.720 232 T HA -0.217 4.133 4.350 0.000 0.000 0.268 232 T C 1.975 176.601 174.700 -0.123 0.000 1.037 232 T CA 1.333 63.356 62.100 -0.128 0.000 1.144 232 T CB -0.183 68.632 68.868 -0.088 0.000 0.864 232 T HN 0.195 nan 8.240 nan 0.000 0.444 233 K N 1.017 121.368 120.400 -0.082 0.000 2.097 233 K HA 0.041 4.362 4.320 0.000 0.000 0.205 233 K C 2.252 178.816 176.600 -0.060 0.000 1.050 233 K CA 0.988 57.237 56.287 -0.064 0.000 0.938 233 K CB -0.445 32.028 32.500 -0.045 0.000 0.718 233 K HN 0.354 nan 8.250 nan 0.000 0.442 234 L N 0.822 122.008 121.223 -0.061 0.000 2.093 234 L HA -0.157 4.183 4.340 0.000 0.000 0.208 234 L C 2.356 179.204 176.870 -0.036 0.000 1.085 234 L CA 0.915 55.731 54.840 -0.041 0.000 0.755 234 L CB -0.238 41.798 42.059 -0.038 0.000 0.904 234 L HN 0.119 nan 8.230 nan 0.000 0.435 235 L N -1.737 119.420 121.223 -0.109 0.000 2.209 235 L HA -0.056 4.284 4.340 0.000 0.000 0.207 235 L C 2.346 179.096 176.870 -0.199 0.000 1.094 235 L CA 0.219 54.947 54.840 -0.185 0.000 0.790 235 L CB -0.375 41.373 42.059 -0.518 0.000 0.932 235 L HN 0.017 nan 8.230 nan 0.000 0.447 236 V N 0.502 120.311 119.914 -0.174 0.000 2.667 236 V HA -0.097 4.023 4.120 0.000 0.000 0.252 236 V C 2.547 178.633 176.094 -0.013 0.000 1.065 236 V CA 1.725 63.967 62.300 -0.096 0.000 1.083 236 V CB -0.981 30.784 31.823 -0.097 0.000 0.692 236 V HN 0.542 nan 8.190 nan 0.000 0.468 237 G N 0.006 108.801 108.800 -0.009 0.000 2.509 237 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 237 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 237 G C 1.127 176.057 174.900 0.050 0.000 1.124 237 G CA -0.015 45.094 45.100 0.015 0.000 0.776 237 G HN 0.457 nan 8.290 nan 0.000 0.547 238 R N 0.100 120.656 120.500 0.094 0.000 2.868 238 R HA 0.256 4.596 4.340 0.000 0.000 0.289 238 R C -1.771 174.676 176.300 0.245 0.000 1.443 238 R CA -1.466 54.722 56.100 0.147 0.000 1.651 238 R CB 1.459 31.855 30.300 0.160 0.000 1.242 238 R HN 0.082 nan 8.270 nan 0.000 0.621 239 P HA -0.208 nan 4.420 nan 0.000 0.216 239 P C 1.151 178.598 177.300 0.244 0.000 1.150 239 P CA 1.594 64.832 63.100 0.230 0.000 0.843 239 P CB 0.333 32.105 31.700 0.120 0.000 0.787 240 T N -4.177 110.456 114.554 0.132 0.000 3.014 240 T HA 0.121 4.471 4.350 0.000 0.000 0.250 240 T C 1.273 175.966 174.700 -0.013 0.000 1.060 240 T CA 0.077 62.205 62.100 0.047 0.000 1.040 240 T CB -0.326 68.560 68.868 0.030 0.000 0.971 240 T HN 0.249 nan 8.240 nan 0.000 0.497 241 K N 0.552 120.970 120.400 0.030 0.000 2.402 241 K HA 0.184 4.504 4.320 0.000 0.000 0.204 241 K C 2.015 178.626 176.600 0.017 0.000 1.056 241 K CA -0.429 55.861 56.287 0.004 0.000 1.069 241 K CB -0.304 32.215 32.500 0.031 0.000 0.888 241 K HN 0.562 nan 8.250 nan 0.000 0.546 242 W N 1.004 122.344 121.300 0.066 0.000 2.342 242 W HA -0.268 4.393 4.660 0.000 0.000 0.297 242 W C 1.356 177.905 176.519 0.051 0.000 1.213 242 W CA 0.577 57.949 57.345 0.045 0.000 1.251 242 W CB -1.039 28.446 29.460 0.041 0.000 1.136 242 W HN 0.091 nan 8.180 nan 0.000 0.526 243 Y N 3.045 122.889 120.300 -0.760 0.000 2.097 243 Y HA -0.255 4.296 4.550 0.000 0.000 0.282 243 Y C 2.225 177.970 175.900 -0.259 0.000 1.152 243 Y CA 2.553 60.230 58.100 -0.705 0.000 1.136 243 Y CB -0.895 37.050 38.460 -0.858 0.000 0.975 243 Y HN -0.194 nan 8.280 nan 0.000 0.498 244 D N 0.228 120.466 120.400 -0.269 0.000 2.263 244 D HA -0.146 4.495 4.640 0.000 0.000 0.208 244 D C 1.985 178.173 176.300 -0.187 0.000 0.971 244 D CA 1.435 55.288 54.000 -0.245 0.000 0.867 244 D CB -0.145 40.619 40.800 -0.062 0.000 0.929 244 D HN 0.448 nan 8.370 nan 0.000 0.492 245 L N 0.094 121.256 121.223 -0.102 0.000 2.477 245 L HA 0.073 4.413 4.340 0.000 0.000 0.220 245 L C 2.414 179.260 176.870 -0.040 0.000 1.106 245 L CA -0.087 54.729 54.840 -0.040 0.000 0.851 245 L CB 0.085 42.160 42.059 0.027 0.000 0.994 245 L HN -0.009 nan 8.230 nan 0.000 0.462 246 L N 0.791 121.987 121.223 -0.045 0.000 2.034 246 L HA -0.243 4.098 4.340 0.000 0.000 0.217 246 L C -0.138 176.684 176.870 -0.079 0.000 1.077 246 L CA 2.241 57.068 54.840 -0.022 0.000 0.769 246 L CB -1.442 40.603 42.059 -0.023 0.000 0.890 246 L HN 0.245 nan 8.230 nan 0.000 0.435 247 P HA -0.146 nan 4.420 nan 0.000 0.217 247 P C 1.860 179.117 177.300 -0.072 0.000 1.148 247 P CA 1.151 64.195 63.100 -0.094 0.000 0.828 247 P CB 0.082 31.726 31.700 -0.094 0.000 0.783 248 V N -0.796 119.078 119.914 -0.067 0.000 2.379 248 V HA -0.173 3.947 4.120 0.000 0.000 0.245 248 V C 2.443 178.492 176.094 -0.076 0.000 1.044 248 V CA 1.550 63.812 62.300 -0.063 0.000 1.036 248 V CB -1.157 30.636 31.823 -0.051 0.000 0.664 248 V HN -0.034 nan 8.190 nan 0.000 0.453 249 V N -0.056 119.819 119.914 -0.066 0.000 2.287 249 V HA -0.368 3.753 4.120 0.000 0.000 0.248 249 V C 2.451 178.476 176.094 -0.115 0.000 1.053 249 V CA 2.547 64.802 62.300 -0.074 0.000 1.027 249 V CB -0.679 31.117 31.823 -0.044 0.000 0.646 249 V HN 0.632 nan 8.190 nan 0.000 0.447 250 Q N -0.834 118.889 119.800 -0.128 0.000 2.050 250 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 250 Q C 2.376 178.245 176.000 -0.218 0.000 0.980 250 Q CA 1.695 57.381 55.803 -0.195 0.000 0.840 250 Q CB -0.178 28.444 28.738 -0.193 0.000 0.898 250 Q HN 0.517 nan 8.270 nan 0.000 0.424 251 L N 0.573 121.710 121.223 -0.143 0.000 1.994 251 L HA -0.160 4.181 4.340 0.000 0.000 0.208 251 L C 2.346 179.117 176.870 -0.165 0.000 1.071 251 L CA 2.196 56.966 54.840 -0.116 0.000 0.745 251 L CB -1.548 40.474 42.059 -0.060 0.000 0.892 251 L HN 0.385 nan 8.230 nan 0.000 0.431 252 A N -0.089 122.637 122.820 -0.158 0.000 1.873 252 A HA -0.317 4.003 4.320 0.000 0.000 0.218 252 A C 2.284 179.775 177.584 -0.155 0.000 1.193 252 A CA 2.481 54.424 52.037 -0.157 0.000 0.629 252 A CB -0.616 18.311 19.000 -0.122 0.000 0.826 252 A HN 0.526 nan 8.150 nan 0.000 0.447 253 M N -0.614 118.886 119.600 -0.167 0.000 2.082 253 M HA -0.180 4.300 4.480 0.000 0.000 0.258 253 M C 1.501 177.676 176.300 -0.208 0.000 1.069 253 M CA 1.629 56.820 55.300 -0.181 0.000 1.102 253 M CB -0.471 32.002 32.600 -0.211 0.000 1.336 253 M HN 0.413 nan 8.290 nan 0.000 0.404 254 N N 0.169 118.700 118.700 -0.282 0.000 2.463 254 N HA -0.007 4.733 4.740 0.000 0.000 0.181 254 N C 0.071 175.555 175.510 -0.044 0.000 1.078 254 N CA 0.692 53.562 53.050 -0.299 0.000 0.902 254 N CB -0.089 37.971 38.487 -0.712 0.000 0.970 254 N HN 0.407 nan 8.380 nan 0.000 0.451 255 N N 0.348 119.003 118.700 -0.075 0.000 2.610 255 N HA 0.114 4.854 4.740 0.000 0.000 0.309 255 N C -0.779 174.693 175.510 -0.063 0.000 1.536 255 N CA 0.113 53.133 53.050 -0.051 0.000 0.954 255 N CB 1.086 39.455 38.487 -0.195 0.000 1.310 255 N HN -0.117 nan 8.380 nan 0.000 0.502 256 T N 0.450 114.988 114.554 -0.026 0.000 2.848 256 T HA 0.164 4.514 4.350 0.000 0.000 0.285 256 T C -0.494 174.241 174.700 0.060 0.000 0.995 256 T CA -0.434 61.668 62.100 0.004 0.000 0.970 256 T CB 1.585 70.433 68.868 -0.032 0.000 0.976 256 T HN 0.166 nan 8.240 nan 0.000 0.441 257 Y N 2.765 123.056 120.300 -0.015 0.000 2.811 257 Y HA 0.202 4.753 4.550 0.001 0.000 0.334 257 Y C 0.586 176.481 175.900 -0.009 0.000 1.247 257 Y CA 0.626 58.725 58.100 -0.002 0.000 1.526 257 Y CB 0.466 38.914 38.460 -0.019 0.000 1.284 257 Y HN 0.521 nan 8.280 nan 0.000 0.586 258 S N 7.890 123.157 115.700 -0.722 0.000 2.667 258 S HA 0.363 4.833 4.470 0.000 0.000 0.304 258 S C -1.895 172.236 174.600 -0.780 0.000 1.135 258 S CA -1.710 56.171 58.200 -0.531 0.000 1.125 258 S CB 0.965 64.008 63.200 -0.262 0.000 0.996 258 S HN 0.619 nan 8.310 nan 0.000 0.474 259 P HA -0.070 nan 4.420 nan 0.000 0.226 259 P C 1.062 178.274 177.300 -0.146 0.000 1.146 259 P CA 0.636 63.614 63.100 -0.204 0.000 0.773 259 P CB 0.181 31.908 31.700 0.046 0.000 0.772 260 V N -1.784 118.034 119.914 -0.158 0.000 2.878 260 V HA -0.041 4.079 4.120 0.000 0.000 0.250 260 V C 1.786 177.829 176.094 -0.084 0.000 1.075 260 V CA 1.225 63.470 62.300 -0.091 0.000 1.096 260 V CB -0.518 31.262 31.823 -0.070 0.000 0.724 260 V HN 0.035 nan 8.190 nan 0.000 0.467 261 L N -0.754 120.390 121.223 -0.132 0.000 2.638 261 L HA 0.370 4.711 4.340 0.000 0.000 0.232 261 L C 1.590 178.419 176.870 -0.068 0.000 1.099 261 L CA 0.482 55.292 54.840 -0.049 0.000 0.883 261 L CB -0.274 41.783 42.059 -0.003 0.000 1.136 261 L HN 0.247 nan 8.230 nan 0.000 0.492 262 K N -1.244 118.985 120.400 -0.285 0.000 3.529 262 K HA -0.273 4.047 4.320 0.000 0.000 0.313 262 K C -0.540 175.748 176.600 -0.521 0.000 1.316 262 K CA 1.279 57.347 56.287 -0.366 0.000 0.988 262 K CB -0.907 31.412 32.500 -0.301 0.000 1.252 262 K HN 0.295 nan 8.250 nan 0.000 0.438 263 Y N -0.343 119.890 120.300 -0.112 0.000 2.790 263 Y HA 0.355 4.905 4.550 0.001 0.000 0.323 263 Y C 0.890 176.771 175.900 -0.033 0.000 1.230 263 Y CA -0.096 58.019 58.100 0.025 0.000 1.121 263 Y CB 0.758 39.260 38.460 0.071 0.000 1.328 263 Y HN 0.037 nan 8.280 nan 0.000 0.514 264 T N -2.039 112.681 114.554 0.277 0.000 2.918 264 T HA 0.297 4.647 4.350 0.000 0.000 0.283 264 T C -2.344 172.480 174.700 0.208 0.000 1.001 264 T CA -2.008 60.203 62.100 0.184 0.000 1.041 264 T CB 1.611 70.602 68.868 0.206 0.000 1.028 264 T HN 0.233 nan 8.240 nan 0.000 0.511 265 P HA -0.163 nan 4.420 nan 0.000 0.216 265 P C 1.465 179.029 177.300 0.441 0.000 1.150 265 P CA 1.046 64.283 63.100 0.229 0.000 0.837 265 P CB -0.155 31.605 31.700 0.100 0.000 0.786 266 H N 0.451 119.782 119.070 0.436 0.000 2.319 266 H HA -0.145 4.411 4.556 0.001 0.000 0.299 266 H C 1.831 177.396 175.328 0.393 0.000 1.092 266 H CA 1.883 58.278 56.048 0.579 0.000 1.302 266 H CB -0.316 29.734 29.762 0.480 0.000 1.373 266 H HN 0.152 nan 8.280 nan 0.000 0.497 267 Q N 0.090 120.153 119.800 0.438 0.000 2.061 267 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 267 Q C 2.853 178.911 176.000 0.097 0.000 0.984 267 Q CA 1.739 57.705 55.803 0.272 0.000 0.846 267 Q CB -0.039 28.843 28.738 0.239 0.000 0.902 267 Q HN 0.430 nan 8.270 nan 0.000 0.421 268 L N -0.104 121.165 121.223 0.077 0.000 2.131 268 L HA -0.199 4.142 4.340 0.000 0.000 0.210 268 L C 2.265 179.119 176.870 -0.028 0.000 1.092 268 L CA 0.496 55.334 54.840 -0.003 0.000 0.759 268 L CB -0.303 41.786 42.059 0.049 0.000 0.903 268 L HN 0.259 nan 8.230 nan 0.000 0.435 269 L N -1.277 119.916 121.223 -0.051 0.000 2.102 269 L HA -0.019 4.321 4.340 0.000 0.000 0.202 269 L C 1.729 178.355 176.870 -0.406 0.000 1.076 269 L CA 1.710 56.391 54.840 -0.265 0.000 0.761 269 L CB -0.290 41.452 42.059 -0.529 0.000 0.921 269 L HN 0.011 nan 8.230 nan 0.000 0.444 270 F N 0.465 120.265 119.950 -0.250 0.000 2.727 270 F HA 0.521 5.048 4.527 0.000 0.000 0.302 270 F C 0.990 176.742 175.800 -0.081 0.000 1.097 270 F CA 0.347 58.220 58.000 -0.212 0.000 1.330 270 F CB -0.066 38.706 39.000 -0.381 0.000 1.084 270 F HN 0.160 nan 8.300 nan 0.000 0.578 271 G N 0.610 109.443 108.800 0.056 0.000 3.367 271 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 271 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 271 G C 0.479 175.404 174.900 0.040 0.000 1.146 271 G CA -0.673 44.447 45.100 0.033 0.000 0.913 271 G HN 0.183 nan 8.290 nan 0.000 0.554 272 I N 0.557 121.098 120.570 -0.048 0.000 2.226 272 I HA -0.081 4.089 4.170 0.000 0.000 0.245 272 I C 1.323 177.454 176.117 0.022 0.000 1.100 272 I CA 1.232 62.480 61.300 -0.087 0.000 1.374 272 I CB 0.049 37.867 38.000 -0.302 0.000 1.057 272 I HN 0.431 nan 8.210 nan 0.000 0.413 273 D N 1.142 121.556 120.400 0.022 0.000 3.071 273 D HA 0.195 4.835 4.640 0.000 0.000 0.259 273 D C -0.336 175.995 176.300 0.052 0.000 1.331 273 D CA 0.212 54.239 54.000 0.045 0.000 0.861 273 D CB 0.512 41.333 40.800 0.034 0.000 1.059 273 D HN 0.066 nan 8.370 nan 0.000 0.486 274 S N 0.278 116.023 115.700 0.075 0.000 2.475 274 S HA 0.222 4.692 4.470 0.000 0.000 0.298 274 S C 0.255 174.900 174.600 0.077 0.000 1.119 274 S CA -1.007 57.241 58.200 0.081 0.000 1.085 274 S CB 1.275 64.547 63.200 0.119 0.000 1.028 274 S HN 0.376 nan 8.310 nan 0.000 0.489 275 N N 0.678 119.406 118.700 0.047 0.000 2.440 275 N HA 0.017 4.758 4.740 0.000 0.000 0.265 275 N C -0.157 175.354 175.510 0.001 0.000 1.239 275 N CA -0.301 52.765 53.050 0.027 0.000 0.909 275 N CB 0.393 38.885 38.487 0.009 0.000 1.066 275 N HN 0.359 nan 8.380 nan 0.000 0.474 276 T N 2.342 116.904 114.554 0.013 0.000 2.853 276 T HA 0.096 4.446 4.350 0.000 0.000 0.298 276 T C -1.166 173.421 174.700 -0.188 0.000 0.978 276 T CA -1.552 60.531 62.100 -0.027 0.000 1.152 276 T CB 0.422 69.358 68.868 0.113 0.000 0.914 276 T HN 0.556 nan 8.240 nan 0.000 0.539 277 P HA 0.157 nan 4.420 nan 0.000 0.258 277 P C -0.701 176.145 177.300 -0.757 0.000 1.319 277 P CA 0.103 62.814 63.100 -0.649 0.000 0.785 277 P CB -0.309 30.903 31.700 -0.813 0.000 1.252 278 F N -0.522 119.384 119.950 -0.073 0.000 2.482 278 F HA 0.575 5.103 4.527 0.001 0.000 0.331 278 F C 1.547 177.324 175.800 -0.038 0.000 1.115 278 F CA -1.104 56.859 58.000 -0.060 0.000 0.955 278 F CB 1.002 39.958 39.000 -0.074 0.000 1.136 278 F HN -0.233 nan 8.300 nan 0.000 0.452 279 A N 1.798 124.698 122.820 0.134 0.000 1.897 279 A HA -0.067 4.253 4.320 0.000 0.000 0.215 279 A C 0.971 178.597 177.584 0.070 0.000 1.181 279 A CA 1.031 53.111 52.037 0.072 0.000 0.620 279 A CB -0.280 18.746 19.000 0.045 0.000 0.821 279 A HN 0.637 nan 8.150 nan 0.000 0.443 280 N N -0.466 118.279 118.700 0.075 0.000 2.430 280 N HA 0.136 4.877 4.740 0.000 0.000 0.292 280 N C 0.540 176.064 175.510 0.024 0.000 1.051 280 N CA -0.208 52.863 53.050 0.036 0.000 0.917 280 N CB 1.498 39.992 38.487 0.011 0.000 1.164 280 N HN 0.470 nan 8.380 nan 0.000 0.484 281 Q N 2.278 122.082 119.800 0.007 0.000 1.994 281 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 281 Q C -0.009 175.949 176.000 -0.069 0.000 0.976 281 Q CA 1.936 57.731 55.803 -0.013 0.000 0.828 281 Q CB 0.078 28.816 28.738 -0.001 0.000 0.894 281 Q HN 0.745 nan 8.270 nan 0.000 0.432 282 D N -1.168 119.197 120.400 -0.058 0.000 2.339 282 D HA -0.047 4.593 4.640 0.000 0.000 0.217 282 D C 1.256 177.505 176.300 -0.084 0.000 1.050 282 D CA 0.953 54.910 54.000 -0.072 0.000 0.856 282 D CB 0.309 41.078 40.800 -0.051 0.000 0.922 282 D HN 0.359 nan 8.370 nan 0.000 0.518 283 T N -2.640 111.861 114.554 -0.088 0.000 2.978 283 T HA 0.167 4.518 4.350 0.000 0.000 0.248 283 T C 1.047 175.663 174.700 -0.140 0.000 1.018 283 T CA -0.222 61.823 62.100 -0.090 0.000 1.026 283 T CB -0.293 68.543 68.868 -0.053 0.000 1.032 283 T HN 0.127 nan 8.240 nan 0.000 0.485 284 L N 2.557 123.668 121.223 -0.187 0.000 3.548 284 L HA -0.187 4.154 4.340 0.000 0.000 0.443 284 L C -0.316 176.506 176.870 -0.080 0.000 1.286 284 L CA 0.492 55.133 54.840 -0.331 0.000 0.863 284 L CB -2.332 39.322 42.059 -0.675 0.000 1.734 284 L HN 0.331 nan 8.230 nan 0.000 0.873 285 D N -2.519 117.891 120.400 0.017 0.000 3.067 285 D HA -0.212 4.428 4.640 0.000 0.000 0.216 285 D C 0.333 176.645 176.300 0.019 0.000 1.162 285 D CA 1.355 55.388 54.000 0.054 0.000 0.960 285 D CB -0.538 40.338 40.800 0.127 0.000 1.129 285 D HN 0.364 nan 8.370 nan 0.000 0.408 286 L N 0.999 122.212 121.223 -0.017 0.000 2.367 286 L HA 0.332 4.673 4.340 0.000 0.000 0.275 286 L C 1.931 178.790 176.870 -0.018 0.000 1.129 286 L CA 1.308 56.134 54.840 -0.023 0.000 0.839 286 L CB 1.275 43.303 42.059 -0.050 0.000 1.133 286 L HN 0.183 nan 8.230 nan 0.000 0.453 287 T N 0.678 115.225 114.554 -0.012 0.000 3.098 287 T HA 0.239 4.589 4.350 0.000 0.000 0.246 287 T C 0.975 175.668 174.700 -0.011 0.000 0.983 287 T CA -0.419 61.675 62.100 -0.009 0.000 1.094 287 T CB -0.087 68.779 68.868 -0.003 0.000 1.035 287 T HN 0.406 nan 8.240 nan 0.000 0.456 288 R N 2.117 122.611 120.500 -0.010 0.000 2.638 288 R HA 0.057 4.397 4.340 0.000 0.000 0.268 288 R C 1.601 177.895 176.300 -0.011 0.000 1.006 288 R CA 0.113 56.208 56.100 -0.009 0.000 1.088 288 R CB 0.448 30.742 30.300 -0.009 0.000 0.950 288 R HN 0.440 nan 8.270 nan 0.000 0.419 289 E N 3.292 123.487 120.200 -0.008 0.000 2.028 289 E HA -0.234 4.116 4.350 0.000 0.000 0.191 289 E C 1.174 177.769 176.600 -0.009 0.000 0.988 289 E CA 2.058 58.453 56.400 -0.008 0.000 0.799 289 E CB 0.160 29.857 29.700 -0.005 0.000 0.755 289 E HN 0.722 nan 8.360 nan 0.000 0.447 290 E N 0.139 120.335 120.200 -0.005 0.000 2.338 290 E HA -0.132 4.218 4.350 0.000 0.000 0.197 290 E C 1.748 178.344 176.600 -0.007 0.000 1.007 290 E CA 1.028 57.427 56.400 -0.003 0.000 0.849 290 E CB -0.104 29.598 29.700 0.003 0.000 0.774 290 E HN 0.363 nan 8.360 nan 0.000 0.506 291 E N 0.205 120.398 120.200 -0.013 0.000 2.190 291 E HA -0.020 4.330 4.350 0.000 0.000 0.191 291 E C 1.604 178.187 176.600 -0.028 0.000 0.978 291 E CA 0.127 56.515 56.400 -0.020 0.000 0.839 291 E CB 0.106 29.792 29.700 -0.023 0.000 0.787 291 E HN 0.149 nan 8.360 nan 0.000 0.473 292 L N 0.956 122.163 121.223 -0.026 0.000 2.201 292 L HA -0.107 4.233 4.340 0.000 0.000 0.212 292 L C 2.166 179.018 176.870 -0.030 0.000 1.105 292 L CA 1.400 56.221 54.840 -0.032 0.000 0.775 292 L CB -0.328 41.715 42.059 -0.027 0.000 0.913 292 L HN -0.019 nan 8.230 nan 0.000 0.440 293 S N -0.714 114.973 115.700 -0.022 0.000 2.368 293 S HA -0.129 4.341 4.470 0.000 0.000 0.224 293 S C 1.985 176.571 174.600 -0.023 0.000 1.029 293 S CA 1.029 59.217 58.200 -0.019 0.000 0.988 293 S CB -0.347 62.846 63.200 -0.012 0.000 0.838 293 S HN 0.326 nan 8.310 nan 0.000 0.462 294 L N 0.843 122.051 121.223 -0.024 0.000 2.017 294 L HA -0.118 4.222 4.340 0.000 0.000 0.208 294 L C 2.430 179.275 176.870 -0.043 0.000 1.073 294 L CA 0.941 55.764 54.840 -0.029 0.000 0.745 294 L CB -0.511 41.532 42.059 -0.026 0.000 0.894 294 L HN 0.281 nan 8.230 nan 0.000 0.432 295 L N -0.289 120.903 121.223 -0.051 0.000 2.079 295 L HA -0.267 4.073 4.340 0.000 0.000 0.210 295 L C 2.475 179.312 176.870 -0.056 0.000 1.081 295 L CA 1.807 56.608 54.840 -0.066 0.000 0.752 295 L CB -0.454 41.559 42.059 -0.076 0.000 0.896 295 L HN 0.252 nan 8.230 nan 0.000 0.433 296 Q N -0.106 119.667 119.800 -0.044 0.000 2.049 296 Q HA -0.224 4.117 4.340 0.000 0.000 0.198 296 Q C 2.282 178.262 176.000 -0.033 0.000 0.971 296 Q CA 2.075 57.856 55.803 -0.037 0.000 0.833 296 Q CB -0.292 28.428 28.738 -0.030 0.000 0.896 296 Q HN 0.656 nan 8.270 nan 0.000 0.434 297 E N -0.557 119.624 120.200 -0.031 0.000 2.110 297 E HA -0.169 4.181 4.350 0.000 0.000 0.193 297 E C 1.778 178.357 176.600 -0.034 0.000 0.988 297 E CA 1.258 57.641 56.400 -0.029 0.000 0.804 297 E CB -0.103 29.581 29.700 -0.025 0.000 0.745 297 E HN 0.478 nan 8.360 nan 0.000 0.458 298 I N -0.080 120.465 120.570 -0.042 0.000 2.353 298 I HA -0.167 4.003 4.170 0.000 0.000 0.248 298 I C 2.551 178.641 176.117 -0.046 0.000 1.119 298 I CA 0.596 61.866 61.300 -0.050 0.000 1.417 298 I CB -0.051 37.911 38.000 -0.064 0.000 1.078 298 I HN -0.025 nan 8.210 nan 0.000 0.421 299 R N 0.877 121.351 120.500 -0.043 0.000 2.148 299 R HA -0.142 4.198 4.340 0.000 0.000 0.227 299 R C 2.373 178.661 176.300 -0.021 0.000 1.103 299 R CA 1.943 58.024 56.100 -0.032 0.000 0.983 299 R CB -0.559 29.721 30.300 -0.035 0.000 0.874 299 R HN 0.541 nan 8.270 nan 0.000 0.451 300 T N -2.793 111.747 114.554 -0.024 0.000 2.701 300 T HA 0.052 4.403 4.350 0.000 0.000 0.263 300 T C 1.142 175.831 174.700 -0.019 0.000 1.040 300 T CA 1.001 63.090 62.100 -0.019 0.000 1.147 300 T CB -0.234 68.622 68.868 -0.020 0.000 0.865 300 T HN 0.053 nan 8.240 nan 0.000 0.426 301 S N 0.000 115.685 115.700 -0.025 0.000 2.498 301 S HA 0.000 4.470 4.470 0.000 0.000 0.327 301 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 301 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517