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 3o8e_1_C DATA FIRST_RESID 129 DATA SEQUENCE DNINTLWTGV NPTEANCQIM NSSESNDCKL ILTLVKTGAL VTAFVYVIGV DATA SEQUENCE SNNFNMLTTH RNINFTAELF FDSTGNLLTR LSSLKTPLNH KSGQNMATGA DATA SEQUENCE ITNAKGFMPS TTAYPFNDNS REKENYIYGT CYYTASDRTA FPIDISVMLN DATA SEQUENCE RRAINDETSY CIRITWSWNT GDAPEVQTSA TTLVTSPFTF YYIREDD 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 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D C 0.000 176.230 176.300 -0.116 0.000 2.045 129 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 129 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 130 N N -0.527 118.096 118.700 -0.129 0.000 2.806 130 N HA -0.308 4.431 4.740 -0.001 0.000 0.224 130 N C 1.656 177.036 175.510 -0.217 0.000 0.837 130 N CA 1.776 54.735 53.050 -0.152 0.000 1.394 130 N CB -1.422 37.001 38.487 -0.106 0.000 0.940 130 N HN 0.480 nan 8.380 nan 0.000 0.601 131 I N -1.960 118.424 120.570 -0.310 0.000 3.111 131 I HA 0.043 4.212 4.170 -0.001 0.000 0.272 131 I C 1.273 177.334 176.117 -0.092 0.000 1.268 131 I CA 1.092 62.044 61.300 -0.580 0.000 1.467 131 I CB -0.126 37.585 38.000 -0.482 0.000 1.087 131 I HN 0.099 nan 8.210 nan 0.000 0.467 132 N N 1.129 119.820 118.700 -0.016 0.000 2.467 132 N HA 0.038 4.777 4.740 -0.001 0.000 0.184 132 N C -0.014 175.655 175.510 0.265 0.000 1.106 132 N CA 0.541 53.637 53.050 0.077 0.000 0.892 132 N CB 0.102 38.564 38.487 -0.042 0.000 0.969 132 N HN 0.406 nan 8.380 nan 0.000 0.454 133 T N 1.012 115.670 114.554 0.173 0.000 2.807 133 T HA 0.458 4.807 4.350 -0.001 0.000 0.279 133 T C -0.660 173.970 174.700 -0.117 0.000 0.993 133 T CA -0.511 61.582 62.100 -0.012 0.000 0.970 133 T CB 2.222 70.883 68.868 -0.346 0.000 0.950 133 T HN -0.122 nan 8.240 nan 0.000 0.441 134 L N 5.756 126.742 121.223 -0.395 0.000 2.388 134 L HA 0.721 5.060 4.340 -0.001 0.000 0.267 134 L C -1.493 175.325 176.870 -0.086 0.000 0.995 134 L CA -0.313 54.207 54.840 -0.533 0.000 0.864 134 L CB 0.474 41.747 42.059 -1.310 0.000 1.216 134 L HN 0.764 nan 8.230 nan 0.000 0.430 135 W N 2.622 123.829 121.300 -0.156 0.000 3.040 135 W HA 0.623 5.282 4.660 -0.001 0.000 0.344 135 W C 0.364 176.855 176.519 -0.046 0.000 1.201 135 W CA -0.684 56.621 57.345 -0.066 0.000 1.119 135 W CB 0.289 29.734 29.460 -0.025 0.000 1.478 135 W HN 0.453 nan 8.180 nan 0.000 0.586 136 T N -1.011 113.537 114.554 -0.011 0.000 3.081 136 T HA 0.442 4.791 4.350 -0.001 0.000 0.255 136 T C 0.967 175.397 174.700 -0.451 0.000 1.113 136 T CA 0.964 62.959 62.100 -0.176 0.000 1.082 136 T CB -0.552 68.244 68.868 -0.119 0.000 0.939 136 T HN 1.872 nan 8.240 nan 0.000 0.506 137 G N 0.431 108.606 108.800 -1.041 0.000 2.610 137 G HA2 0.015 3.974 3.960 -0.001 0.000 0.304 137 G HA3 0.015 3.974 3.960 -0.001 0.000 0.304 137 G C -0.983 173.328 174.900 -0.982 0.000 1.309 137 G CA -0.598 43.677 45.100 -1.375 0.000 0.906 137 G HN 0.649 nan 8.290 nan 0.000 0.521 138 V N 1.193 120.695 119.914 -0.687 0.000 2.347 138 V HA 0.554 4.673 4.120 -0.001 0.000 0.280 138 V C 0.726 176.715 176.094 -0.175 0.000 1.021 138 V CA 0.476 62.581 62.300 -0.325 0.000 0.847 138 V CB 1.030 32.747 31.823 -0.177 0.000 0.990 138 V HN 1.670 nan 8.190 nan 0.000 0.444 139 N N 4.777 123.413 118.700 -0.107 0.000 2.637 139 N HA -0.137 4.602 4.740 -0.001 0.000 0.287 139 N C -2.455 173.007 175.510 -0.080 0.000 1.130 139 N CA 0.061 53.074 53.050 -0.061 0.000 0.764 139 N CB -0.315 38.172 38.487 -0.001 0.000 0.935 139 N HN 0.496 nan 8.380 nan 0.000 0.558 140 P HA 0.108 nan 4.420 nan 0.000 0.272 140 P C 0.887 178.150 177.300 -0.061 0.000 1.223 140 P CA -0.391 62.654 63.100 -0.091 0.000 0.784 140 P CB 0.521 32.158 31.700 -0.105 0.000 0.923 141 T N -0.980 113.544 114.554 -0.050 0.000 2.746 141 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 141 T C 0.656 175.334 174.700 -0.036 0.000 1.039 141 T CA 1.408 63.487 62.100 -0.035 0.000 1.142 141 T CB -0.202 68.649 68.868 -0.029 0.000 0.866 141 T HN 0.453 nan 8.240 nan 0.000 0.444 142 E N 0.309 120.482 120.200 -0.044 0.000 2.249 142 E HA 0.661 5.010 4.350 -0.001 0.000 0.263 142 E C -0.547 176.016 176.600 -0.061 0.000 0.950 142 E CA -0.851 55.522 56.400 -0.046 0.000 0.827 142 E CB 1.412 31.087 29.700 -0.041 0.000 1.220 142 E HN 0.254 nan 8.360 nan 0.000 0.411 143 A N 1.979 124.759 122.820 -0.066 0.000 2.488 143 A HA 0.101 4.420 4.320 -0.001 0.000 0.249 143 A C 0.681 178.212 177.584 -0.088 0.000 1.083 143 A CA -0.246 51.738 52.037 -0.089 0.000 0.768 143 A CB -0.295 18.645 19.000 -0.100 0.000 1.017 143 A HN 0.599 nan 8.150 nan 0.000 0.496 144 N N 0.817 119.457 118.700 -0.100 0.000 2.184 144 N HA 0.098 4.837 4.740 -0.001 0.000 0.206 144 N C -0.407 175.048 175.510 -0.091 0.000 1.151 144 N CA 0.020 53.018 53.050 -0.087 0.000 0.878 144 N CB 0.025 38.460 38.487 -0.086 0.000 1.014 144 N HN 0.439 nan 8.380 nan 0.000 0.512 145 C N 0.390 119.618 119.300 -0.119 0.000 2.698 145 C HA 0.494 4.953 4.460 -0.001 0.000 0.309 145 C C -1.174 173.723 174.990 -0.156 0.000 1.186 145 C CA -0.557 58.386 59.018 -0.125 0.000 1.474 145 C CB 1.193 28.852 27.740 -0.134 0.000 2.020 145 C HN 0.465 nan 8.230 nan 0.000 0.474 146 Q N 4.533 124.264 119.800 -0.114 0.000 2.644 146 Q HA 0.344 4.683 4.340 -0.001 0.000 0.245 146 Q C 0.409 176.359 176.000 -0.084 0.000 1.064 146 Q CA -0.201 55.536 55.803 -0.110 0.000 0.860 146 Q CB 0.804 29.503 28.738 -0.064 0.000 1.145 146 Q HN 0.913 nan 8.270 nan 0.000 0.515 147 I N 2.492 122.976 120.570 -0.143 0.000 2.546 147 I HA -0.099 4.071 4.170 -0.001 0.000 0.255 147 I C 0.513 176.648 176.117 0.030 0.000 1.163 147 I CA 0.856 62.127 61.300 -0.050 0.000 1.457 147 I CB 0.428 38.354 38.000 -0.124 0.000 1.092 147 I HN 0.564 nan 8.210 nan 0.000 0.434 148 M N -2.103 117.491 119.600 -0.010 0.000 2.465 148 M HA 0.334 4.814 4.480 -0.001 0.000 0.316 148 M C 0.358 176.666 176.300 0.015 0.000 1.121 148 M CA -0.535 54.785 55.300 0.033 0.000 0.934 148 M CB 1.333 33.964 32.600 0.052 0.000 1.692 148 M HN -0.240 nan 8.290 nan 0.000 0.444 149 N N 1.454 120.169 118.700 0.025 0.000 2.205 149 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 149 N C 1.511 177.025 175.510 0.006 0.000 1.015 149 N CA 2.298 55.358 53.050 0.016 0.000 0.862 149 N CB 0.172 38.671 38.487 0.020 0.000 0.986 149 N HN 0.862 nan 8.380 nan 0.000 0.429 150 S N -1.597 114.106 115.700 0.005 0.000 2.442 150 S HA 0.030 4.500 4.470 -0.001 0.000 0.236 150 S C 0.838 175.437 174.600 -0.003 0.000 1.007 150 S CA 0.072 58.272 58.200 -0.000 0.000 0.965 150 S CB -0.273 62.926 63.200 -0.002 0.000 0.773 150 S HN 0.102 nan 8.310 nan 0.000 0.504 151 S N 2.639 118.335 115.700 -0.007 0.000 2.565 151 S HA 0.193 4.662 4.470 -0.001 0.000 0.276 151 S C 1.380 175.970 174.600 -0.017 0.000 1.326 151 S CA -0.426 57.764 58.200 -0.016 0.000 1.045 151 S CB 1.076 64.255 63.200 -0.033 0.000 0.918 151 S HN 0.633 nan 8.310 nan 0.000 0.505 152 E N 1.578 121.767 120.200 -0.017 0.000 2.190 152 E HA -0.009 4.340 4.350 -0.001 0.000 0.191 152 E C 0.687 177.274 176.600 -0.022 0.000 0.978 152 E CA 0.486 56.876 56.400 -0.016 0.000 0.839 152 E CB -0.117 29.576 29.700 -0.013 0.000 0.787 152 E HN 0.529 nan 8.360 nan 0.000 0.473 153 S N 0.038 115.721 115.700 -0.029 0.000 2.811 153 S HA 0.441 4.910 4.470 -0.001 0.000 0.311 153 S C -0.332 174.235 174.600 -0.055 0.000 1.152 153 S CA -1.006 57.172 58.200 -0.037 0.000 0.864 153 S CB 0.519 63.700 63.200 -0.032 0.000 1.226 153 S HN -0.034 nan 8.310 nan 0.000 0.541 154 N N 2.335 120.997 118.700 -0.064 0.000 2.411 154 N HA 0.143 4.882 4.740 -0.001 0.000 0.265 154 N C 0.148 175.587 175.510 -0.118 0.000 1.266 154 N CA 0.333 53.327 53.050 -0.093 0.000 0.889 154 N CB 0.478 38.913 38.487 -0.087 0.000 1.069 154 N HN 0.782 nan 8.380 nan 0.000 0.476 155 D N -0.333 119.960 120.400 -0.179 0.000 2.355 155 D HA 0.040 4.679 4.640 -0.001 0.000 0.206 155 D C 0.584 176.667 176.300 -0.362 0.000 1.010 155 D CA -0.038 53.825 54.000 -0.229 0.000 0.875 155 D CB 0.015 40.672 40.800 -0.240 0.000 0.966 155 D HN 0.522 nan 8.370 nan 0.000 0.512 156 C N -1.659 117.388 119.300 -0.423 0.000 3.323 156 C HA 0.689 5.148 4.460 -0.001 0.000 0.324 156 C C -1.273 173.557 174.990 -0.267 0.000 1.428 156 C CA -1.475 57.274 59.018 -0.447 0.000 1.368 156 C CB 1.550 28.740 27.740 -0.917 0.000 1.731 156 C HN -0.039 nan 8.230 nan 0.000 0.455 157 K N 1.241 121.521 120.400 -0.200 0.000 2.347 157 K HA 0.522 4.841 4.320 -0.001 0.000 0.262 157 K C -0.941 175.553 176.600 -0.178 0.000 1.052 157 K CA -0.257 55.937 56.287 -0.155 0.000 0.946 157 K CB 1.242 33.677 32.500 -0.109 0.000 1.220 157 K HN 0.611 nan 8.250 nan 0.000 0.450 158 L N 5.061 126.187 121.223 -0.162 0.000 2.313 158 L HA 0.248 4.588 4.340 -0.001 0.000 0.282 158 L C -0.689 176.085 176.870 -0.159 0.000 1.092 158 L CA -0.120 54.641 54.840 -0.132 0.000 0.831 158 L CB 0.394 42.424 42.059 -0.048 0.000 1.159 158 L HN 0.452 nan 8.230 nan 0.000 0.442 159 I N 7.163 127.570 120.570 -0.271 0.000 2.337 159 I HA 0.270 4.440 4.170 -0.001 0.000 0.285 159 I C -0.533 175.546 176.117 -0.064 0.000 1.041 159 I CA -0.456 60.663 61.300 -0.301 0.000 1.199 159 I CB 0.763 38.332 38.000 -0.719 0.000 1.370 159 I HN 0.492 nan 8.210 nan 0.000 0.470 160 L N 6.718 127.986 121.223 0.075 0.000 2.333 160 L HA 0.637 4.976 4.340 -0.001 0.000 0.280 160 L C -0.317 176.712 176.870 0.265 0.000 1.004 160 L CA 0.336 55.292 54.840 0.193 0.000 0.820 160 L CB 1.838 44.003 42.059 0.176 0.000 1.247 160 L HN 0.498 nan 8.230 nan 0.000 0.416 161 T N 6.401 121.153 114.554 0.330 0.000 2.864 161 T HA 0.529 4.878 4.350 -0.001 0.000 0.299 161 T C -0.551 174.230 174.700 0.136 0.000 1.011 161 T CA -0.246 62.035 62.100 0.301 0.000 0.975 161 T CB 0.732 69.814 68.868 0.356 0.000 0.962 161 T HN 0.402 nan 8.240 nan 0.000 0.448 162 L N 3.520 124.781 121.223 0.063 0.000 2.294 162 L HA 0.644 4.983 4.340 -0.001 0.000 0.283 162 L C -0.497 176.422 176.870 0.082 0.000 1.015 162 L CA -1.005 53.853 54.840 0.031 0.000 0.831 162 L CB 1.333 43.435 42.059 0.071 0.000 1.217 162 L HN 0.337 nan 8.230 nan 0.000 0.420 163 V N 3.267 123.187 119.914 0.009 0.000 2.417 163 V HA 0.272 4.391 4.120 -0.001 0.000 0.291 163 V C 0.208 176.290 176.094 -0.020 0.000 1.024 163 V CA -0.944 61.366 62.300 0.016 0.000 0.861 163 V CB 1.822 33.602 31.823 -0.073 0.000 0.985 163 V HN 0.610 nan 8.190 nan 0.000 0.436 164 K N 3.286 123.674 120.400 -0.020 0.000 2.363 164 K HA 0.294 4.613 4.320 -0.001 0.000 0.289 164 K C 0.139 176.673 176.600 -0.109 0.000 1.063 164 K CA 0.049 56.242 56.287 -0.156 0.000 0.967 164 K CB 0.409 32.734 32.500 -0.291 0.000 0.987 164 K HN 0.878 nan 8.250 nan 0.000 0.473 165 T N 0.556 115.055 114.554 -0.093 0.000 3.150 165 T HA 0.453 4.802 4.350 -0.001 0.000 0.383 165 T C 0.743 175.410 174.700 -0.055 0.000 1.313 165 T CA -0.298 61.771 62.100 -0.051 0.000 1.235 165 T CB 1.041 69.913 68.868 0.007 0.000 1.088 165 T HN 0.782 nan 8.240 nan 0.000 0.556 166 G N 2.885 111.644 108.800 -0.070 0.000 2.536 166 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.280 166 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.280 166 G C 1.054 175.910 174.900 -0.073 0.000 1.152 166 G CA 0.129 45.191 45.100 -0.064 0.000 0.970 166 G HN 1.640 nan 8.290 nan 0.000 0.549 167 A N -0.172 122.616 122.820 -0.053 0.000 2.251 167 A HA 0.687 5.006 4.320 -0.001 0.000 0.209 167 A C 0.987 178.548 177.584 -0.038 0.000 1.187 167 A CA 1.136 53.145 52.037 -0.045 0.000 0.823 167 A CB -0.210 18.774 19.000 -0.027 0.000 0.846 167 A HN 0.752 nan 8.150 nan 0.000 0.486 168 L N -1.664 119.529 121.223 -0.050 0.000 2.279 168 L HA 0.627 4.966 4.340 -0.001 0.000 0.262 168 L C -0.833 175.938 176.870 -0.164 0.000 1.019 168 L CA -1.078 53.727 54.840 -0.058 0.000 0.823 168 L CB 2.154 44.240 42.059 0.045 0.000 1.358 168 L HN -0.137 nan 8.230 nan 0.000 0.432 169 V N -0.317 119.379 119.914 -0.363 0.000 2.487 169 V HA 0.293 4.413 4.120 -0.001 0.000 0.298 169 V C -0.345 175.397 176.094 -0.587 0.000 1.028 169 V CA -0.518 61.475 62.300 -0.511 0.000 0.860 169 V CB 1.914 33.275 31.823 -0.770 0.000 0.991 169 V HN 0.740 nan 8.190 nan 0.000 0.427 170 T N 5.126 119.423 114.554 -0.429 0.000 2.776 170 T HA 0.473 4.822 4.350 -0.001 0.000 0.292 170 T C 0.307 174.685 174.700 -0.536 0.000 0.921 170 T CA -0.020 61.701 62.100 -0.631 0.000 1.038 170 T CB 0.570 69.281 68.868 -0.261 0.000 0.910 170 T HN 0.838 nan 8.240 nan 0.000 0.536 171 A N 3.882 126.234 122.820 -0.781 0.000 2.289 171 A HA 0.688 5.007 4.320 -0.001 0.000 0.298 171 A C -0.695 176.638 177.584 -0.418 0.000 1.208 171 A CA -0.600 51.033 52.037 -0.673 0.000 0.845 171 A CB 0.125 18.298 19.000 -1.379 0.000 1.125 171 A HN 0.787 nan 8.150 nan 0.000 0.517 172 F N 3.555 123.371 119.950 -0.224 0.000 2.445 172 F HA 0.570 5.096 4.527 -0.001 0.000 0.348 172 F C -0.727 175.181 175.800 0.181 0.000 1.125 172 F CA -0.610 57.391 58.000 0.001 0.000 0.983 172 F CB 1.615 40.655 39.000 0.066 0.000 1.198 172 F HN 0.433 nan 8.300 nan 0.000 0.436 173 V N 8.363 128.362 119.914 0.141 0.000 2.686 173 V HA 0.690 4.809 4.120 -0.001 0.000 0.306 173 V C -1.912 174.481 176.094 0.499 0.000 1.065 173 V CA -0.472 62.030 62.300 0.337 0.000 0.894 173 V CB 1.923 34.026 31.823 0.466 0.000 1.004 173 V HN 0.712 nan 8.190 nan 0.000 0.424 174 Y N 4.673 125.138 120.300 0.275 0.000 2.624 174 Y HA 0.833 5.383 4.550 -0.001 0.000 0.334 174 Y C -1.176 174.779 175.900 0.091 0.000 1.155 174 Y CA -1.122 57.112 58.100 0.224 0.000 1.046 174 Y CB 1.448 39.969 38.460 0.103 0.000 1.316 174 Y HN 0.640 nan 8.280 nan 0.000 0.457 175 V N 0.801 120.746 119.914 0.051 0.000 2.628 175 V HA 0.792 4.912 4.120 -0.001 0.000 0.306 175 V C -0.759 175.397 176.094 0.103 0.000 1.045 175 V CA -1.100 61.160 62.300 -0.066 0.000 0.905 175 V CB 1.644 33.345 31.823 -0.203 0.000 0.997 175 V HN 0.803 nan 8.190 nan 0.000 0.436 176 I N 3.287 123.887 120.570 0.049 0.000 2.418 176 I HA 0.621 4.790 4.170 -0.001 0.000 0.287 176 I C 0.968 177.145 176.117 0.100 0.000 1.008 176 I CA -0.454 60.914 61.300 0.114 0.000 1.104 176 I CB 1.780 39.835 38.000 0.092 0.000 1.264 176 I HN 0.923 nan 8.210 nan 0.000 0.438 177 G N 4.186 113.120 108.800 0.224 0.000 2.441 177 G HA2 0.393 4.353 3.960 -0.001 0.000 0.243 177 G HA3 0.393 4.353 3.960 -0.001 0.000 0.243 177 G C 0.453 175.427 174.900 0.123 0.000 1.281 177 G CA -0.151 45.130 45.100 0.301 0.000 0.854 177 G HN 0.456 nan 8.290 nan 0.000 0.560 178 V N 1.603 121.561 119.914 0.074 0.000 3.134 178 V HA 0.111 4.230 4.120 -0.001 0.000 0.222 178 V C 1.647 177.760 176.094 0.031 0.000 1.247 178 V CA 1.105 63.414 62.300 0.015 0.000 1.281 178 V CB -0.202 31.593 31.823 -0.047 0.000 1.169 178 V HN 0.878 nan 8.190 nan 0.000 0.512 179 S N 1.093 116.811 115.700 0.031 0.000 2.585 179 S HA 0.134 4.603 4.470 -0.001 0.000 0.273 179 S C 0.846 175.488 174.600 0.070 0.000 1.339 179 S CA -0.190 58.032 58.200 0.037 0.000 1.028 179 S CB 0.544 63.755 63.200 0.017 0.000 0.906 179 S HN 0.384 nan 8.310 nan 0.000 0.528 180 N N 2.420 121.145 118.700 0.042 0.000 2.106 180 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 180 N C 1.267 176.799 175.510 0.037 0.000 1.029 180 N CA 1.239 54.308 53.050 0.033 0.000 0.848 180 N CB -0.773 37.725 38.487 0.019 0.000 1.007 180 N HN 0.643 nan 8.380 nan 0.000 0.423 181 N N 0.879 119.606 118.700 0.046 0.000 2.166 181 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 181 N C 1.597 177.139 175.510 0.054 0.000 1.019 181 N CA 0.579 53.656 53.050 0.046 0.000 0.856 181 N CB -0.572 37.939 38.487 0.039 0.000 0.993 181 N HN 0.247 nan 8.380 nan 0.000 0.426 182 F N 2.132 122.032 119.950 -0.083 0.000 2.206 182 F HA 0.070 4.596 4.527 -0.002 0.000 0.298 182 F C 1.792 177.520 175.800 -0.121 0.000 1.090 182 F CA 0.869 58.782 58.000 -0.146 0.000 1.323 182 F CB -0.160 38.722 39.000 -0.196 0.000 1.028 182 F HN -0.067 nan 8.300 nan 0.000 0.492 183 N N -0.011 118.636 118.700 -0.088 0.000 2.309 183 N HA -0.094 4.645 4.740 -0.001 0.000 0.182 183 N C 1.459 176.886 175.510 -0.139 0.000 1.018 183 N CA 0.922 53.887 53.050 -0.141 0.000 0.876 183 N CB -0.220 38.258 38.487 -0.014 0.000 0.972 183 N HN 0.295 nan 8.380 nan 0.000 0.434 184 M N 0.540 120.095 119.600 -0.075 0.000 2.628 184 M HA 0.141 4.620 4.480 -0.001 0.000 0.232 184 M C 1.428 177.757 176.300 0.048 0.000 1.128 184 M CA 0.152 55.439 55.300 -0.022 0.000 1.040 184 M CB -0.615 31.996 32.600 0.019 0.000 1.608 184 M HN 0.084 nan 8.290 nan 0.000 0.507 185 L N -0.001 121.205 121.223 -0.028 0.000 2.313 185 L HA -0.104 4.236 4.340 -0.001 0.000 0.214 185 L C 2.202 179.219 176.870 0.244 0.000 1.119 185 L CA 1.169 56.069 54.840 0.100 0.000 0.809 185 L CB -0.809 41.189 42.059 -0.102 0.000 0.933 185 L HN 0.387 nan 8.230 nan 0.000 0.449 186 T N -4.606 109.948 114.554 -0.000 0.000 3.072 186 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 186 T C 1.701 176.331 174.700 -0.118 0.000 1.127 186 T CA 1.175 63.170 62.100 -0.175 0.000 1.107 186 T CB -0.549 68.067 68.868 -0.419 0.000 0.910 186 T HN 0.433 nan 8.240 nan 0.000 0.513 187 T N -1.262 113.245 114.554 -0.078 0.000 3.081 187 T HA 0.077 4.426 4.350 -0.001 0.000 0.255 187 T C 0.633 175.185 174.700 -0.246 0.000 1.113 187 T CA -0.159 61.828 62.100 -0.189 0.000 1.082 187 T CB -0.374 68.341 68.868 -0.255 0.000 0.939 187 T HN 0.528 nan 8.240 nan 0.000 0.506 188 H N 1.326 120.434 119.070 0.063 0.000 2.502 188 H HA 0.410 4.965 4.556 -0.001 0.000 0.338 188 H C 1.263 176.715 175.328 0.207 0.000 1.155 188 H CA -0.650 55.451 56.048 0.089 0.000 1.237 188 H CB 1.609 31.395 29.762 0.039 0.000 1.534 188 H HN 0.263 nan 8.280 nan 0.000 0.523 189 R N 1.058 121.728 120.500 0.283 0.000 2.254 189 R HA 0.040 4.379 4.340 -0.001 0.000 0.195 189 R C -0.131 176.332 176.300 0.272 0.000 0.957 189 R CA 0.293 56.581 56.100 0.314 0.000 1.024 189 R CB 0.446 30.867 30.300 0.203 0.000 0.952 189 R HN 0.281 nan 8.270 nan 0.000 0.484 190 N N 1.292 120.043 118.700 0.085 0.000 2.623 190 N HA 0.260 4.999 4.740 -0.001 0.000 0.256 190 N C -1.549 173.798 175.510 -0.272 0.000 1.045 190 N CA -0.380 52.616 53.050 -0.089 0.000 0.863 190 N CB 1.098 39.566 38.487 -0.032 0.000 1.182 190 N HN 0.035 nan 8.380 nan 0.000 0.523 191 I N 2.460 122.643 120.570 -0.645 0.000 2.647 191 I HA 0.369 4.538 4.170 -0.001 0.000 0.295 191 I C -0.666 175.054 176.117 -0.662 0.000 1.078 191 I CA -0.756 60.123 61.300 -0.702 0.000 1.048 191 I CB 1.847 39.310 38.000 -0.895 0.000 1.239 191 I HN 0.546 nan 8.210 nan 0.000 0.421 192 N N 4.929 123.440 118.700 -0.314 0.000 2.397 192 N HA 0.673 5.412 4.740 -0.001 0.000 0.291 192 N C -1.406 174.118 175.510 0.024 0.000 1.065 192 N CA -0.710 52.219 53.050 -0.202 0.000 0.884 192 N CB 1.763 40.154 38.487 -0.160 0.000 1.551 192 N HN 0.320 nan 8.380 nan 0.000 0.487 193 F N -1.215 118.762 119.950 0.045 0.000 2.547 193 F HA 0.774 5.300 4.527 -0.002 0.000 0.316 193 F C -1.107 174.844 175.800 0.252 0.000 1.121 193 F CA -0.831 57.255 58.000 0.143 0.000 0.911 193 F CB 1.919 41.037 39.000 0.198 0.000 1.179 193 F HN 0.255 nan 8.300 nan 0.000 0.443 194 T N 2.553 117.300 114.554 0.323 0.000 2.797 194 T HA 0.714 5.063 4.350 -0.001 0.000 0.279 194 T C -0.378 174.483 174.700 0.269 0.000 0.991 194 T CA -0.593 61.641 62.100 0.223 0.000 0.979 194 T CB 1.590 70.509 68.868 0.086 0.000 0.943 194 T HN 0.923 nan 8.240 nan 0.000 0.444 195 A N 3.349 126.341 122.820 0.286 0.000 2.412 195 A HA 0.463 4.782 4.320 -0.001 0.000 0.334 195 A C 0.176 177.782 177.584 0.035 0.000 1.419 195 A CA -0.682 51.491 52.037 0.227 0.000 0.930 195 A CB -0.029 19.224 19.000 0.422 0.000 1.149 195 A HN 0.826 nan 8.150 nan 0.000 0.515 196 E N 1.729 121.895 120.200 -0.056 0.000 2.259 196 E HA 0.392 4.741 4.350 -0.001 0.000 0.281 196 E C -1.121 175.212 176.600 -0.444 0.000 1.037 196 E CA -0.003 56.215 56.400 -0.303 0.000 0.854 196 E CB 1.122 30.662 29.700 -0.266 0.000 1.051 196 E HN 0.603 nan 8.360 nan 0.000 0.409 197 L N 4.716 125.593 121.223 -0.577 0.000 2.342 197 L HA 0.426 4.765 4.340 -0.001 0.000 0.276 197 L C -0.924 175.528 176.870 -0.698 0.000 0.997 197 L CA -0.488 54.047 54.840 -0.508 0.000 0.838 197 L CB 0.538 42.507 42.059 -0.150 0.000 1.224 197 L HN 0.449 nan 8.230 nan 0.000 0.416 198 F N 2.770 122.497 119.950 -0.371 0.000 2.443 198 F HA 0.650 5.176 4.527 -0.001 0.000 0.335 198 F C -0.257 175.267 175.800 -0.461 0.000 1.104 198 F CA -0.566 57.298 58.000 -0.227 0.000 1.013 198 F CB 1.475 40.423 39.000 -0.086 0.000 1.136 198 F HN 0.126 nan 8.300 nan 0.000 0.470 199 F N 0.437 120.579 119.950 0.319 0.000 2.576 199 F HA 0.360 4.886 4.527 -0.001 0.000 0.313 199 F C -0.151 175.803 175.800 0.258 0.000 1.078 199 F CA -1.275 56.883 58.000 0.263 0.000 0.921 199 F CB 1.396 40.564 39.000 0.281 0.000 1.232 199 F HN 0.451 nan 8.300 nan 0.000 0.459 200 D N -0.606 120.022 120.400 0.379 0.000 2.440 200 D HA 0.187 4.826 4.640 -0.001 0.000 0.269 200 D C 1.240 177.725 176.300 0.307 0.000 1.249 200 D CA -0.036 54.113 54.000 0.247 0.000 1.055 200 D CB 0.096 40.992 40.800 0.160 0.000 1.104 200 D HN 0.429 nan 8.370 nan 0.000 0.561 201 S N -1.558 114.256 115.700 0.190 0.000 2.382 201 S HA -0.227 4.242 4.470 -0.001 0.000 0.228 201 S C 1.826 176.601 174.600 0.292 0.000 1.027 201 S CA 1.547 59.872 58.200 0.208 0.000 0.991 201 S CB -1.563 61.696 63.200 0.098 0.000 0.823 201 S HN 0.720 nan 8.310 nan 0.000 0.469 202 T N -2.387 112.296 114.554 0.215 0.000 3.088 202 T HA 0.446 4.795 4.350 -0.001 0.000 0.259 202 T C 1.578 176.379 174.700 0.168 0.000 1.122 202 T CA 0.629 62.830 62.100 0.169 0.000 1.095 202 T CB -0.389 68.553 68.868 0.123 0.000 0.930 202 T HN 1.288 nan 8.240 nan 0.000 0.508 203 G N 1.110 110.050 108.800 0.233 0.000 2.131 203 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.223 203 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.223 203 G C -0.368 174.682 174.900 0.250 0.000 0.990 203 G CA -0.383 44.815 45.100 0.163 0.000 0.671 203 G HN 0.624 nan 8.290 nan 0.000 0.521 204 N N -0.168 118.707 118.700 0.291 0.000 2.455 204 N HA 0.577 5.316 4.740 -0.001 0.000 0.280 204 N C 0.154 175.862 175.510 0.330 0.000 1.055 204 N CA -0.618 52.594 53.050 0.270 0.000 0.961 204 N CB 1.659 40.239 38.487 0.156 0.000 1.121 204 N HN 0.323 nan 8.380 nan 0.000 0.476 205 L N 2.436 123.822 121.223 0.272 0.000 2.499 205 L HA 0.126 4.465 4.340 -0.001 0.000 0.273 205 L C -0.747 176.104 176.870 -0.030 0.000 1.195 205 L CA 0.326 55.143 54.840 -0.039 0.000 0.882 205 L CB 0.132 42.135 42.059 -0.094 0.000 1.133 205 L HN 0.506 nan 8.230 nan 0.000 0.483 206 L N 5.889 127.071 121.223 -0.068 0.000 2.352 206 L HA 0.180 4.520 4.340 -0.001 0.000 0.272 206 L C 1.562 178.426 176.870 -0.011 0.000 1.109 206 L CA 0.034 54.872 54.840 -0.004 0.000 0.952 206 L CB 0.258 42.335 42.059 0.030 0.000 1.314 206 L HN 0.906 nan 8.230 nan 0.000 0.427 207 T N -1.557 112.986 114.554 -0.018 0.000 2.737 207 T HA -0.260 4.089 4.350 -0.001 0.000 0.269 207 T C 1.855 176.554 174.700 -0.001 0.000 1.040 207 T CA 1.272 63.362 62.100 -0.017 0.000 1.142 207 T CB -0.169 68.689 68.868 -0.017 0.000 0.861 207 T HN 0.472 nan 8.240 nan 0.000 0.456 208 R N 0.604 121.103 120.500 -0.001 0.000 2.115 208 R HA 0.189 4.529 4.340 -0.001 0.000 0.230 208 R C 2.389 178.691 176.300 0.003 0.000 1.111 208 R CA 1.175 57.272 56.100 -0.005 0.000 0.976 208 R CB -0.396 29.895 30.300 -0.015 0.000 0.870 208 R HN 0.435 nan 8.270 nan 0.000 0.445 209 L N -0.663 120.573 121.223 0.021 0.000 2.286 209 L HA 0.115 4.454 4.340 -0.001 0.000 0.203 209 L C 0.767 177.801 176.870 0.272 0.000 1.068 209 L CA 0.040 54.903 54.840 0.039 0.000 0.811 209 L CB -0.034 41.943 42.059 -0.137 0.000 0.989 209 L HN -0.063 nan 8.230 nan 0.000 0.467 210 S N -0.242 115.620 115.700 0.271 0.000 2.593 210 S HA 0.057 4.526 4.470 -0.001 0.000 0.269 210 S C 1.312 175.949 174.600 0.062 0.000 1.334 210 S CA -0.398 57.898 58.200 0.160 0.000 1.015 210 S CB 1.610 64.783 63.200 -0.045 0.000 0.912 210 S HN 0.088 nan 8.310 nan 0.000 0.541 211 S N 0.388 116.094 115.700 0.010 0.000 2.387 211 S HA -0.028 4.441 4.470 -0.001 0.000 0.226 211 S C 0.665 175.251 174.600 -0.024 0.000 1.026 211 S CA 0.355 58.557 58.200 0.004 0.000 0.972 211 S CB -0.257 62.952 63.200 0.015 0.000 0.814 211 S HN 0.519 nan 8.310 nan 0.000 0.477 212 L N 2.906 124.107 121.223 -0.037 0.000 2.361 212 L HA 0.185 4.524 4.340 -0.001 0.000 0.278 212 L C 0.680 177.523 176.870 -0.044 0.000 1.113 212 L CA 0.275 55.087 54.840 -0.045 0.000 0.849 212 L CB 0.423 42.457 42.059 -0.042 0.000 1.155 212 L HN -0.180 nan 8.230 nan 0.000 0.452 213 K N 2.812 123.185 120.400 -0.044 0.000 2.374 213 K HA 0.225 4.544 4.320 -0.001 0.000 0.196 213 K C -0.176 176.403 176.600 -0.035 0.000 1.023 213 K CA 0.135 56.400 56.287 -0.037 0.000 1.103 213 K CB 0.066 32.543 32.500 -0.037 0.000 0.848 213 K HN 0.598 nan 8.250 nan 0.000 0.528 214 T N 3.333 117.864 114.554 -0.039 0.000 2.792 214 T HA 0.339 4.688 4.350 -0.001 0.000 0.280 214 T C -2.726 171.958 174.700 -0.027 0.000 0.990 214 T CA -1.755 60.324 62.100 -0.035 0.000 0.960 214 T CB 2.250 71.091 68.868 -0.046 0.000 0.939 214 T HN -0.125 nan 8.240 nan 0.000 0.439 215 P HA 0.270 nan 4.420 nan 0.000 0.271 215 P C -0.459 176.842 177.300 0.001 0.000 1.216 215 P CA -0.549 62.550 63.100 -0.001 0.000 0.776 215 P CB 0.441 32.144 31.700 0.006 0.000 0.881 216 L N 3.083 124.319 121.223 0.022 0.000 2.439 216 L HA 0.305 4.644 4.340 -0.001 0.000 0.269 216 L C 0.997 177.840 176.870 -0.043 0.000 1.179 216 L CA 0.536 55.384 54.840 0.014 0.000 0.828 216 L CB 0.025 42.110 42.059 0.044 0.000 1.106 216 L HN 0.481 nan 8.230 nan 0.000 0.467 217 N N -0.970 117.710 118.700 -0.034 0.000 2.934 217 N HA 0.293 5.032 4.740 -0.001 0.000 0.253 217 N C -1.049 174.434 175.510 -0.046 0.000 1.466 217 N CA -0.709 52.271 53.050 -0.116 0.000 0.858 217 N CB 1.367 39.838 38.487 -0.026 0.000 1.459 217 N HN 0.445 nan 8.380 nan 0.000 0.532 218 H N 0.861 119.962 119.070 0.052 0.000 2.730 218 H HA 0.049 4.604 4.556 -0.001 0.000 0.376 218 H C 0.183 175.549 175.328 0.062 0.000 1.299 218 H CA 0.393 56.438 56.048 -0.006 0.000 1.447 218 H CB 0.660 30.417 29.762 -0.009 0.000 1.493 218 H HN 0.325 nan 8.280 nan 0.000 0.619 219 K N 0.939 121.334 120.400 -0.007 0.000 2.379 219 K HA 0.077 4.396 4.320 -0.001 0.000 0.284 219 K C -0.287 176.383 176.600 0.117 0.000 1.044 219 K CA 0.073 56.321 56.287 -0.064 0.000 0.974 219 K CB 0.396 32.607 32.500 -0.481 0.000 0.962 219 K HN 0.437 nan 8.250 nan 0.000 0.474 220 S N 3.528 119.376 115.700 0.248 0.000 2.112 220 S HA 0.393 4.862 4.470 -0.001 0.000 0.151 220 S C 0.199 174.906 174.600 0.179 0.000 1.723 220 S CA 0.246 58.546 58.200 0.166 0.000 1.263 220 S CB -0.071 63.220 63.200 0.151 0.000 1.194 220 S HN 1.104 nan 8.310 nan 0.000 0.419 221 G N 3.492 112.386 108.800 0.156 0.000 2.559 221 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.282 221 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.282 221 G C 0.401 175.466 174.900 0.274 0.000 1.177 221 G CA 0.393 45.585 45.100 0.153 0.000 0.960 221 G HN 0.532 nan 8.290 nan 0.000 0.540 222 Q N 1.755 121.695 119.800 0.232 0.000 2.319 222 Q HA 0.217 4.556 4.340 -0.001 0.000 0.209 222 Q C 0.859 176.908 176.000 0.083 0.000 0.884 222 Q CA 0.353 56.296 55.803 0.233 0.000 0.938 222 Q CB 0.347 29.150 28.738 0.109 0.000 1.098 222 Q HN 0.627 nan 8.270 nan 0.000 0.517 223 N N -0.173 118.607 118.700 0.134 0.000 2.592 223 N HA 0.408 5.147 4.740 -0.001 0.000 0.292 223 N C -0.084 175.527 175.510 0.168 0.000 1.260 223 N CA -0.566 52.490 53.050 0.009 0.000 0.910 223 N CB 1.022 39.515 38.487 0.010 0.000 1.257 223 N HN -0.025 nan 8.380 nan 0.000 0.569 224 M N 0.962 120.598 119.600 0.061 0.000 2.255 224 M HA 0.314 4.794 4.480 -0.001 0.000 0.336 224 M C 0.499 176.894 176.300 0.158 0.000 1.135 224 M CA -0.385 55.019 55.300 0.173 0.000 1.145 224 M CB 0.917 33.541 32.600 0.040 0.000 1.473 224 M HN 0.569 nan 8.290 nan 0.000 0.462 225 A N 1.062 123.989 122.820 0.179 0.000 2.304 225 A HA 0.403 4.722 4.320 -0.001 0.000 0.271 225 A C 0.954 178.588 177.584 0.083 0.000 1.091 225 A CA -0.249 51.867 52.037 0.131 0.000 0.812 225 A CB 0.192 19.291 19.000 0.165 0.000 1.056 225 A HN 0.954 nan 8.150 nan 0.000 0.489 226 T N -0.862 113.732 114.554 0.068 0.000 3.023 226 T HA 0.312 4.662 4.350 -0.001 0.000 0.249 226 T C 1.125 175.853 174.700 0.047 0.000 1.050 226 T CA 0.631 62.759 62.100 0.047 0.000 1.088 226 T CB -0.442 68.448 68.868 0.037 0.000 0.946 226 T HN 0.990 nan 8.240 nan 0.000 0.480 227 G N 1.438 110.275 108.800 0.062 0.000 2.525 227 G HA2 0.525 4.484 3.960 -0.001 0.000 0.276 227 G HA3 0.525 4.484 3.960 -0.001 0.000 0.276 227 G C 0.216 175.158 174.900 0.071 0.000 1.388 227 G CA -0.432 44.707 45.100 0.065 0.000 1.050 227 G HN 0.693 nan 8.290 nan 0.000 0.520 228 A N -1.184 121.683 122.820 0.078 0.000 2.445 228 A HA 0.470 4.789 4.320 -0.001 0.000 0.242 228 A C 0.109 177.769 177.584 0.127 0.000 1.075 228 A CA -0.153 51.933 52.037 0.082 0.000 0.777 228 A CB -0.005 19.041 19.000 0.077 0.000 1.013 228 A HN 0.491 nan 8.150 nan 0.000 0.493 229 I N 1.660 122.284 120.570 0.091 0.000 2.312 229 I HA 0.159 4.328 4.170 -0.001 0.000 0.291 229 I C 0.254 176.528 176.117 0.262 0.000 1.031 229 I CA 0.163 61.526 61.300 0.104 0.000 1.293 229 I CB 1.285 39.233 38.000 -0.087 0.000 1.403 229 I HN 0.537 nan 8.210 nan 0.000 0.484 230 T N 6.403 121.252 114.554 0.492 0.000 2.737 230 T HA 0.116 4.466 4.350 -0.001 0.000 0.296 230 T C 0.280 175.149 174.700 0.282 0.000 0.922 230 T CA -0.235 62.027 62.100 0.271 0.000 1.079 230 T CB -0.198 68.747 68.868 0.129 0.000 0.892 230 T HN 0.628 nan 8.240 nan 0.000 0.514 231 N N 1.639 120.438 118.700 0.166 0.000 2.641 231 N HA -0.197 4.542 4.740 -0.001 0.000 0.267 231 N C 0.973 176.601 175.510 0.196 0.000 1.087 231 N CA 0.646 53.762 53.050 0.109 0.000 0.731 231 N CB -0.989 37.501 38.487 0.006 0.000 0.886 231 N HN 0.817 nan 8.380 nan 0.000 0.547 232 A N 0.605 123.551 122.820 0.210 0.000 1.969 232 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 232 A C 2.088 179.753 177.584 0.133 0.000 1.169 232 A CA 1.660 53.841 52.037 0.239 0.000 0.635 232 A CB -0.099 18.980 19.000 0.132 0.000 0.810 232 A HN 0.482 nan 8.150 nan 0.000 0.445 233 K N -0.527 119.890 120.400 0.029 0.000 2.211 233 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 233 K C 1.875 178.378 176.600 -0.162 0.000 1.050 233 K CA 1.026 57.250 56.287 -0.105 0.000 0.945 233 K CB -0.374 32.109 32.500 -0.028 0.000 0.732 233 K HN 0.433 nan 8.250 nan 0.000 0.451 234 G N -0.282 108.440 108.800 -0.129 0.000 2.471 234 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.219 234 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.219 234 G C 0.980 175.685 174.900 -0.326 0.000 1.125 234 G CA 0.292 45.241 45.100 -0.251 0.000 0.775 234 G HN 0.240 nan 8.290 nan 0.000 0.548 235 F N 0.238 120.110 119.950 -0.130 0.000 2.789 235 F HA 0.376 4.902 4.527 -0.001 0.000 0.300 235 F C 1.350 177.076 175.800 -0.124 0.000 1.132 235 F CA -0.131 57.796 58.000 -0.122 0.000 1.404 235 F CB 0.091 39.018 39.000 -0.122 0.000 1.114 235 F HN -0.063 nan 8.300 nan 0.000 0.584 236 M N 1.448 120.975 119.600 -0.122 0.000 2.242 236 M HA 0.235 4.714 4.480 -0.001 0.000 0.344 236 M C -2.424 173.863 176.300 -0.021 0.000 1.140 236 M CA -2.620 52.495 55.300 -0.308 0.000 1.160 236 M CB -0.231 31.793 32.600 -0.960 0.000 1.491 236 M HN -0.273 nan 8.290 nan 0.000 0.459 237 P HA 0.087 nan 4.420 nan 0.000 0.276 237 P C -0.263 177.226 177.300 0.315 0.000 1.235 237 P CA -0.267 62.911 63.100 0.130 0.000 0.772 237 P CB 0.463 31.987 31.700 -0.295 0.000 0.871 238 S N 1.952 117.886 115.700 0.391 0.000 2.544 238 S HA 0.029 4.499 4.470 -0.001 0.000 0.290 238 S C 1.478 176.236 174.600 0.264 0.000 1.276 238 S CA 0.284 58.650 58.200 0.277 0.000 1.075 238 S CB -0.362 62.928 63.200 0.149 0.000 0.849 238 S HN 0.589 nan 8.310 nan 0.000 0.494 239 T N 2.090 116.799 114.554 0.259 0.000 3.055 239 T HA -0.050 4.299 4.350 -0.001 0.000 0.265 239 T C 1.624 176.379 174.700 0.091 0.000 1.111 239 T CA 1.271 63.493 62.100 0.202 0.000 1.118 239 T CB -0.569 68.444 68.868 0.241 0.000 0.909 239 T HN 0.632 nan 8.240 nan 0.000 0.501 240 T N 1.592 116.177 114.554 0.052 0.000 2.942 240 T HA 0.314 4.664 4.350 -0.001 0.000 0.265 240 T C 2.363 177.004 174.700 -0.098 0.000 1.062 240 T CA 0.848 62.944 62.100 -0.007 0.000 1.139 240 T CB -0.361 68.508 68.868 0.003 0.000 0.883 240 T HN 0.574 nan 8.240 nan 0.000 0.468 241 A N 0.419 123.111 122.820 -0.213 0.000 1.956 241 A HA 0.268 4.587 4.320 -0.001 0.000 0.212 241 A C 0.249 177.392 177.584 -0.735 0.000 1.188 241 A CA 0.231 51.947 52.037 -0.536 0.000 0.675 241 A CB -0.105 18.420 19.000 -0.793 0.000 0.845 241 A HN 0.567 nan 8.150 nan 0.000 0.455 242 Y N 0.916 121.201 120.300 -0.025 0.000 2.805 242 Y HA 0.377 4.926 4.550 -0.001 0.000 0.339 242 Y C -2.618 173.195 175.900 -0.145 0.000 1.012 242 Y CA -3.054 54.980 58.100 -0.110 0.000 1.262 242 Y CB 0.807 39.175 38.460 -0.152 0.000 1.100 242 Y HN 0.166 nan 8.280 nan 0.000 0.559 243 P HA 0.140 nan 4.420 nan 0.000 0.276 243 P C -0.775 176.472 177.300 -0.088 0.000 1.261 243 P CA -0.230 62.865 63.100 -0.009 0.000 0.800 243 P CB 1.258 32.968 31.700 0.018 0.000 1.066 244 F N 0.682 120.638 119.950 0.009 0.000 2.415 244 F HA 0.260 4.786 4.527 -0.002 0.000 0.348 244 F C 1.324 177.125 175.800 0.002 0.000 1.119 244 F CA 0.055 58.056 58.000 0.002 0.000 1.069 244 F CB 0.321 39.316 39.000 -0.008 0.000 1.124 244 F HN 0.351 nan 8.300 nan 0.000 0.472 245 N N 1.190 119.996 118.700 0.177 0.000 2.714 245 N HA -0.243 4.496 4.740 -0.001 0.000 0.250 245 N C -0.841 174.713 175.510 0.074 0.000 1.117 245 N CA 0.798 53.916 53.050 0.114 0.000 0.719 245 N CB -1.021 37.535 38.487 0.115 0.000 1.081 245 N HN 0.562 nan 8.380 nan 0.000 0.557 246 D N 0.680 121.113 120.400 0.056 0.000 2.456 246 D HA 0.229 4.868 4.640 -0.001 0.000 0.219 246 D C 0.988 177.310 176.300 0.037 0.000 1.126 246 D CA -0.450 53.575 54.000 0.041 0.000 0.890 246 D CB 0.291 41.111 40.800 0.033 0.000 1.025 246 D HN 0.003 nan 8.370 nan 0.000 0.511 247 N N 0.783 119.509 118.700 0.043 0.000 2.223 247 N HA -0.172 4.567 4.740 -0.001 0.000 0.185 247 N C 1.762 177.300 175.510 0.047 0.000 1.016 247 N CA 0.979 54.059 53.050 0.049 0.000 0.863 247 N CB -0.050 38.464 38.487 0.045 0.000 0.983 247 N HN 0.416 nan 8.380 nan 0.000 0.429 248 S N -0.307 115.415 115.700 0.037 0.000 2.481 248 S HA 0.076 4.545 4.470 -0.001 0.000 0.231 248 S C 1.438 176.059 174.600 0.035 0.000 0.996 248 S CA 0.426 58.646 58.200 0.034 0.000 0.942 248 S CB 0.102 63.317 63.200 0.026 0.000 0.768 248 S HN 0.216 nan 8.310 nan 0.000 0.520 249 R N 0.290 120.810 120.500 0.033 0.000 2.543 249 R HA 0.324 4.663 4.340 -0.001 0.000 0.323 249 R C 1.578 177.899 176.300 0.034 0.000 1.002 249 R CA -0.005 56.111 56.100 0.027 0.000 1.106 249 R CB 0.095 30.401 30.300 0.008 0.000 1.280 249 R HN 0.539 nan 8.270 nan 0.000 0.549 250 E N 2.171 122.406 120.200 0.059 0.000 2.070 250 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 250 E C 0.982 177.679 176.600 0.161 0.000 1.004 250 E CA 1.557 58.013 56.400 0.093 0.000 0.805 250 E CB 0.227 30.020 29.700 0.155 0.000 0.744 250 E HN 0.195 nan 8.360 nan 0.000 0.451 251 K N 0.199 120.720 120.400 0.202 0.000 2.152 251 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 251 K C 2.026 178.755 176.600 0.215 0.000 1.048 251 K CA 1.570 58.017 56.287 0.266 0.000 0.933 251 K CB -0.096 32.505 32.500 0.168 0.000 0.721 251 K HN 0.250 nan 8.250 nan 0.000 0.447 252 E N 0.552 120.819 120.200 0.112 0.000 2.268 252 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 252 E C 1.099 177.773 176.600 0.124 0.000 0.995 252 E CA 0.778 57.238 56.400 0.100 0.000 0.836 252 E CB -0.037 29.684 29.700 0.035 0.000 0.763 252 E HN 0.357 nan 8.360 nan 0.000 0.491 253 N N -0.705 117.951 118.700 -0.073 0.000 2.467 253 N HA -0.016 4.723 4.740 -0.001 0.000 0.184 253 N C -0.654 174.519 175.510 -0.562 0.000 1.106 253 N CA 0.406 53.270 53.050 -0.309 0.000 0.892 253 N CB 0.254 38.417 38.487 -0.541 0.000 0.969 253 N HN 0.116 nan 8.380 nan 0.000 0.454 254 Y N 0.057 120.291 120.300 -0.109 0.000 2.387 254 Y HA 0.561 5.110 4.550 -0.002 0.000 0.336 254 Y C -0.072 175.598 175.900 -0.383 0.000 1.067 254 Y CA -0.886 57.025 58.100 -0.316 0.000 1.114 254 Y CB 1.521 39.803 38.460 -0.298 0.000 1.208 254 Y HN -0.217 nan 8.280 nan 0.000 0.458 255 I N 3.038 123.320 120.570 -0.479 0.000 2.569 255 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 255 I C -1.461 174.310 176.117 -0.575 0.000 1.088 255 I CA -0.825 60.259 61.300 -0.360 0.000 1.047 255 I CB 1.844 39.722 38.000 -0.204 0.000 1.237 255 I HN 0.539 nan 8.210 nan 0.000 0.421 256 Y N 3.610 123.924 120.300 0.023 0.000 2.485 256 Y HA 0.856 5.405 4.550 -0.002 0.000 0.345 256 Y C 0.529 176.441 175.900 0.020 0.000 0.998 256 Y CA -0.737 57.336 58.100 -0.044 0.000 1.059 256 Y CB 2.301 40.726 38.460 -0.059 0.000 1.234 256 Y HN 0.579 nan 8.280 nan 0.000 0.461 257 G N -0.135 108.658 108.800 -0.012 0.000 2.682 257 G HA2 0.642 4.601 3.960 -0.001 0.000 0.303 257 G HA3 0.642 4.601 3.960 -0.001 0.000 0.303 257 G C -1.641 173.074 174.900 -0.309 0.000 1.341 257 G CA -0.949 44.106 45.100 -0.075 0.000 0.784 257 G HN 0.408 nan 8.290 nan 0.000 0.497 258 T N -0.400 114.015 114.554 -0.232 0.000 2.971 258 T HA 0.550 4.899 4.350 -0.001 0.000 0.304 258 T C -0.156 174.400 174.700 -0.240 0.000 1.038 258 T CA -0.300 61.632 62.100 -0.279 0.000 1.007 258 T CB 0.642 69.369 68.868 -0.235 0.000 1.055 258 T HN 1.281 nan 8.240 nan 0.000 0.451 259 C N 1.824 120.956 119.300 -0.280 0.000 2.710 259 C HA 0.966 5.425 4.460 -0.001 0.000 0.367 259 C C -1.356 173.442 174.990 -0.320 0.000 1.315 259 C CA -0.968 58.000 59.018 -0.085 0.000 1.764 259 C CB 0.209 28.060 27.740 0.186 0.000 2.182 259 C HN 0.825 nan 8.230 nan 0.000 0.491 260 Y N -1.139 119.250 120.300 0.149 0.000 2.545 260 Y HA 0.583 5.133 4.550 -0.001 0.000 0.348 260 Y C -0.704 175.311 175.900 0.190 0.000 1.002 260 Y CA -0.648 57.533 58.100 0.135 0.000 1.039 260 Y CB 1.565 40.070 38.460 0.076 0.000 1.271 260 Y HN 0.826 nan 8.280 nan 0.000 0.467 261 Y N 0.956 121.398 120.300 0.237 0.000 2.328 261 Y HA 0.473 5.023 4.550 -0.001 0.000 0.336 261 Y C -0.538 175.425 175.900 0.105 0.000 0.960 261 Y CA -1.052 57.123 58.100 0.124 0.000 1.134 261 Y CB 1.372 39.847 38.460 0.024 0.000 1.166 261 Y HN 0.599 nan 8.280 nan 0.000 0.464 262 T N 6.940 121.173 114.554 -0.534 0.000 2.738 262 T HA 0.576 4.925 4.350 -0.001 0.000 0.294 262 T C 0.390 174.583 174.700 -0.845 0.000 0.914 262 T CA -0.133 61.683 62.100 -0.474 0.000 1.052 262 T CB -0.001 68.710 68.868 -0.261 0.000 0.897 262 T HN 0.800 nan 8.240 nan 0.000 0.522 263 A N 3.014 125.512 122.820 -0.537 0.000 2.267 263 A HA 0.484 4.803 4.320 -0.001 0.000 0.271 263 A C 1.906 179.377 177.584 -0.188 0.000 1.131 263 A CA -0.106 51.731 52.037 -0.333 0.000 0.818 263 A CB -0.032 18.927 19.000 -0.068 0.000 1.118 263 A HN 0.847 nan 8.150 nan 0.000 0.501 264 S N 0.071 115.720 115.700 -0.085 0.000 2.383 264 S HA -0.188 4.281 4.470 -0.001 0.000 0.229 264 S C 0.955 175.524 174.600 -0.051 0.000 1.030 264 S CA 1.579 59.745 58.200 -0.056 0.000 1.002 264 S CB -0.549 62.635 63.200 -0.027 0.000 0.829 264 S HN 0.823 nan 8.310 nan 0.000 0.467 265 D N 0.944 121.318 120.400 -0.044 0.000 2.324 265 D HA 0.017 4.656 4.640 -0.001 0.000 0.235 265 D C 0.496 176.772 176.300 -0.040 0.000 1.095 265 D CA -0.104 53.876 54.000 -0.032 0.000 0.871 265 D CB -0.767 40.023 40.800 -0.018 0.000 0.906 265 D HN 0.473 nan 8.370 nan 0.000 0.522 266 R N -1.467 118.995 120.500 -0.063 0.000 3.651 266 R HA -0.149 4.190 4.340 -0.001 0.000 0.292 266 R C -0.124 176.139 176.300 -0.061 0.000 1.161 266 R CA 1.072 57.130 56.100 -0.072 0.000 0.787 266 R CB -2.780 27.487 30.300 -0.056 0.000 1.249 266 R HN 0.242 nan 8.270 nan 0.000 0.476 267 T N -0.655 113.869 114.554 -0.050 0.000 2.943 267 T HA 0.699 5.049 4.350 -0.001 0.000 0.284 267 T C -0.209 174.490 174.700 -0.003 0.000 1.015 267 T CA -0.007 62.083 62.100 -0.017 0.000 1.042 267 T CB 1.149 70.026 68.868 0.016 0.000 1.055 267 T HN 0.324 nan 8.240 nan 0.000 0.500 268 A N 3.365 126.199 122.820 0.023 0.000 2.269 268 A HA 0.585 4.905 4.320 -0.001 0.000 0.302 268 A C -0.742 176.992 177.584 0.250 0.000 1.266 268 A CA -0.464 51.625 52.037 0.087 0.000 0.894 268 A CB -0.348 18.606 19.000 -0.076 0.000 1.147 268 A HN 0.768 nan 8.150 nan 0.000 0.537 269 F N 6.699 126.742 119.950 0.156 0.000 2.371 269 F HA 0.493 5.019 4.527 -0.002 0.000 0.363 269 F C -2.099 173.776 175.800 0.125 0.000 1.122 269 F CA -2.527 55.542 58.000 0.115 0.000 1.129 269 F CB 1.503 40.537 39.000 0.057 0.000 1.173 269 F HN 0.356 nan 8.300 nan 0.000 0.489 270 P HA 0.243 nan 4.420 nan 0.000 0.276 270 P C -0.802 176.238 177.300 -0.433 0.000 1.235 270 P CA 0.161 63.002 63.100 -0.432 0.000 0.772 270 P CB 1.322 32.816 31.700 -0.345 0.000 0.871 271 I N 2.912 123.337 120.570 -0.242 0.000 2.406 271 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 271 I C 0.362 176.432 176.117 -0.079 0.000 0.999 271 I CA -0.730 60.578 61.300 0.013 0.000 1.124 271 I CB 1.648 39.809 38.000 0.268 0.000 1.289 271 I HN 0.114 nan 8.210 nan 0.000 0.441 272 D N 7.006 127.375 120.400 -0.051 0.000 2.345 272 D HA 0.436 5.075 4.640 -0.001 0.000 0.247 272 D C -0.344 175.826 176.300 -0.218 0.000 1.108 272 D CA 0.228 54.145 54.000 -0.138 0.000 0.894 272 D CB 2.003 42.746 40.800 -0.095 0.000 1.203 272 D HN 0.239 nan 8.370 nan 0.000 0.430 273 I N 0.902 121.255 120.570 -0.361 0.000 2.436 273 I HA 0.137 4.306 4.170 -0.001 0.000 0.289 273 I C -0.141 175.746 176.117 -0.384 0.000 1.010 273 I CA -0.438 60.519 61.300 -0.571 0.000 1.098 273 I CB 1.803 39.173 38.000 -1.051 0.000 1.266 273 I HN 0.017 nan 8.210 nan 0.000 0.434 274 S N 5.033 120.513 115.700 -0.365 0.000 2.566 274 S HA 0.548 5.017 4.470 -0.001 0.000 0.324 274 S C -0.405 173.951 174.600 -0.408 0.000 1.081 274 S CA -0.620 57.413 58.200 -0.278 0.000 1.105 274 S CB 1.461 64.599 63.200 -0.104 0.000 0.981 274 S HN 0.283 nan 8.310 nan 0.000 0.464 275 V N 4.837 124.450 119.914 -0.502 0.000 2.370 275 V HA 0.466 4.585 4.120 -0.001 0.000 0.283 275 V C -0.166 175.669 176.094 -0.431 0.000 1.023 275 V CA -0.473 61.502 62.300 -0.542 0.000 0.857 275 V CB 1.427 32.747 31.823 -0.838 0.000 0.985 275 V HN 0.885 nan 8.190 nan 0.000 0.443 276 M N 6.301 125.692 119.600 -0.348 0.000 2.072 276 M HA 0.555 5.034 4.480 -0.001 0.000 0.331 276 M C -1.535 174.534 176.300 -0.385 0.000 1.004 276 M CA -0.556 54.539 55.300 -0.341 0.000 0.952 276 M CB 1.037 33.523 32.600 -0.190 0.000 1.511 276 M HN 0.533 nan 8.290 nan 0.000 0.422 277 L N 5.932 126.864 121.223 -0.484 0.000 2.264 277 L HA 0.446 4.786 4.340 -0.001 0.000 0.289 277 L C 0.621 177.233 176.870 -0.431 0.000 1.044 277 L CA -0.139 54.399 54.840 -0.504 0.000 0.807 277 L CB 0.928 42.491 42.059 -0.827 0.000 1.192 277 L HN 0.963 nan 8.230 nan 0.000 0.425 278 N N 1.392 119.866 118.700 -0.376 0.000 1.911 278 N HA -0.459 4.280 4.740 -0.001 0.000 0.160 278 N C 1.163 176.200 175.510 -0.787 0.000 0.585 278 N CA 1.391 54.032 53.050 -0.683 0.000 1.293 278 N CB -0.455 37.516 38.487 -0.859 0.000 1.355 278 N HN 0.713 nan 8.380 nan 0.000 0.425 279 R N 0.653 120.626 120.500 -0.879 0.000 1.266 279 R HA -0.241 4.099 4.340 -0.001 0.000 0.032 279 R C -0.994 175.235 176.300 -0.119 0.000 0.958 279 R CA 2.613 58.448 56.100 -0.442 0.000 1.756 279 R CB -0.828 29.270 30.300 -0.336 0.000 0.325 279 R HN 0.532 nan 8.270 nan 0.000 0.654 280 R N 0.449 120.969 120.500 0.033 0.000 2.445 280 R HA 0.727 5.066 4.340 -0.001 0.000 0.308 280 R C -0.678 175.897 176.300 0.459 0.000 0.961 280 R CA -0.045 56.208 56.100 0.255 0.000 0.862 280 R CB 1.858 32.251 30.300 0.154 0.000 1.144 280 R HN 0.451 nan 8.270 nan 0.000 0.447 281 A N 2.704 125.755 122.820 0.385 0.000 2.320 281 A HA 0.544 4.863 4.320 -0.001 0.000 0.334 281 A C 1.134 178.746 177.584 0.046 0.000 1.147 281 A CA -0.701 51.451 52.037 0.190 0.000 0.820 281 A CB 0.576 19.503 19.000 -0.121 0.000 1.218 281 A HN 0.881 nan 8.150 nan 0.000 0.482 282 I N -1.488 119.030 120.570 -0.086 0.000 3.939 282 I HA 0.297 4.466 4.170 -0.001 0.000 0.313 282 I C 0.282 176.304 176.117 -0.159 0.000 1.274 282 I CA 0.201 61.404 61.300 -0.163 0.000 1.301 282 I CB -0.096 37.714 38.000 -0.318 0.000 1.105 282 I HN 0.658 nan 8.210 nan 0.000 0.427 283 N N 0.280 118.879 118.700 -0.168 0.000 3.364 283 N HA 0.103 4.842 4.740 -0.001 0.000 0.294 283 N C -0.257 175.174 175.510 -0.131 0.000 1.562 283 N CA -0.058 52.911 53.050 -0.136 0.000 0.862 283 N CB 0.067 38.471 38.487 -0.137 0.000 1.691 283 N HN 0.025 nan 8.380 nan 0.000 0.572 284 D N -1.214 119.122 120.400 -0.107 0.000 2.312 284 D HA -0.064 4.575 4.640 -0.001 0.000 0.211 284 D C 0.744 176.984 176.300 -0.099 0.000 0.964 284 D CA 1.079 55.018 54.000 -0.102 0.000 0.877 284 D CB 0.095 40.850 40.800 -0.075 0.000 0.924 284 D HN 0.656 nan 8.370 nan 0.000 0.515 285 E N 0.082 120.229 120.200 -0.089 0.000 2.122 285 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 285 E C 0.454 177.026 176.600 -0.046 0.000 0.977 285 E CA 0.941 57.307 56.400 -0.057 0.000 0.820 285 E CB 0.015 29.689 29.700 -0.042 0.000 0.770 285 E HN 0.399 nan 8.360 nan 0.000 0.462 286 T N -0.450 114.058 114.554 -0.076 0.000 2.771 286 T HA 0.148 4.497 4.350 -0.001 0.000 0.277 286 T C 0.731 175.359 174.700 -0.120 0.000 0.919 286 T CA -0.242 61.851 62.100 -0.011 0.000 1.163 286 T CB 1.062 69.931 68.868 0.001 0.000 0.876 286 T HN -0.202 nan 8.240 nan 0.000 0.545 287 S N 2.432 118.086 115.700 -0.077 0.000 2.497 287 S HA 0.233 4.702 4.470 -0.001 0.000 0.221 287 S C -0.438 173.915 174.600 -0.411 0.000 1.037 287 S CA -0.113 57.868 58.200 -0.366 0.000 0.920 287 S CB 0.002 62.967 63.200 -0.392 0.000 0.800 287 S HN 0.835 nan 8.310 nan 0.000 0.505 288 Y N 0.076 120.612 120.300 0.394 0.000 2.421 288 Y HA 0.515 5.064 4.550 -0.001 0.000 0.339 288 Y C -0.557 175.650 175.900 0.512 0.000 0.996 288 Y CA -1.187 57.171 58.100 0.431 0.000 1.046 288 Y CB 1.216 39.824 38.460 0.246 0.000 1.226 288 Y HN -0.026 nan 8.280 nan 0.000 0.445 289 C N 4.140 123.732 119.300 0.486 0.000 2.563 289 C HA 0.764 5.223 4.460 -0.001 0.000 0.314 289 C C -0.383 174.649 174.990 0.070 0.000 1.199 289 C CA -1.079 58.111 59.018 0.287 0.000 1.564 289 C CB 0.909 28.813 27.740 0.274 0.000 2.173 289 C HN 0.721 nan 8.230 nan 0.000 0.485 290 I N 2.366 122.940 120.570 0.007 0.000 2.497 290 I HA 0.417 4.586 4.170 -0.001 0.000 0.284 290 I C -0.309 175.720 176.117 -0.147 0.000 1.060 290 I CA -0.269 60.994 61.300 -0.061 0.000 1.071 290 I CB 0.966 39.020 38.000 0.090 0.000 1.216 290 I HN 0.548 nan 8.210 nan 0.000 0.442 291 R N 6.617 127.000 120.500 -0.195 0.000 2.360 291 R HA 0.660 4.999 4.340 -0.001 0.000 0.318 291 R C -1.086 175.075 176.300 -0.232 0.000 0.950 291 R CA -0.651 55.335 56.100 -0.190 0.000 0.837 291 R CB 1.808 32.014 30.300 -0.156 0.000 1.165 291 R HN 0.501 nan 8.270 nan 0.000 0.458 292 I N 2.272 122.709 120.570 -0.222 0.000 2.330 292 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 292 I C -0.154 175.686 176.117 -0.460 0.000 1.001 292 I CA -0.333 60.706 61.300 -0.435 0.000 1.193 292 I CB 2.087 39.798 38.000 -0.481 0.000 1.345 292 I HN 0.397 nan 8.210 nan 0.000 0.461 293 T N 5.129 119.383 114.554 -0.500 0.000 2.772 293 T HA 0.324 4.674 4.350 -0.001 0.000 0.288 293 T C -0.703 173.715 174.700 -0.471 0.000 0.994 293 T CA -0.435 61.464 62.100 -0.335 0.000 0.951 293 T CB 0.531 69.280 68.868 -0.199 0.000 0.933 293 T HN 0.342 nan 8.240 nan 0.000 0.447 294 W N 3.531 124.558 121.300 -0.454 0.000 2.361 294 W HA 0.522 5.181 4.660 -0.002 0.000 0.309 294 W C 0.506 176.706 176.519 -0.530 0.000 1.122 294 W CA -0.705 56.309 57.345 -0.551 0.000 1.208 294 W CB 1.193 30.108 29.460 -0.909 0.000 1.246 294 W HN 0.689 nan 8.180 nan 0.000 0.490 295 S N 3.079 118.738 115.700 -0.069 0.000 2.556 295 S HA 0.775 5.244 4.470 -0.001 0.000 0.271 295 S C -1.570 173.117 174.600 0.145 0.000 1.135 295 S CA -0.837 57.307 58.200 -0.094 0.000 0.858 295 S CB 1.998 65.120 63.200 -0.130 0.000 1.114 295 S HN 0.486 nan 8.310 nan 0.000 0.468 296 W N 1.023 122.337 121.300 0.024 0.000 3.425 296 W HA 0.775 5.434 4.660 -0.001 0.000 0.318 296 W C -1.756 174.806 176.519 0.072 0.000 1.201 296 W CA -0.750 56.628 57.345 0.056 0.000 1.212 296 W CB 0.896 30.478 29.460 0.203 0.000 1.355 296 W HN 0.731 nan 8.180 nan 0.000 0.515 297 N N 2.632 121.484 118.700 0.254 0.000 2.609 297 N HA 0.523 5.262 4.740 -0.001 0.000 0.268 297 N C -1.159 174.463 175.510 0.187 0.000 1.106 297 N CA -0.102 53.047 53.050 0.165 0.000 0.823 297 N CB 1.334 39.853 38.487 0.053 0.000 1.263 297 N HN 0.624 nan 8.380 nan 0.000 0.533 298 T N -1.689 113.030 114.554 0.275 0.000 2.907 298 T HA 0.590 4.939 4.350 -0.001 0.000 0.290 298 T C 1.225 176.032 174.700 0.179 0.000 1.066 298 T CA -0.531 61.703 62.100 0.223 0.000 1.012 298 T CB 1.345 70.404 68.868 0.318 0.000 1.184 298 T HN 0.175 nan 8.240 nan 0.000 0.522 299 G N -0.157 108.724 108.800 0.134 0.000 2.394 299 G HA2 0.125 4.084 3.960 -0.001 0.000 0.215 299 G HA3 0.125 4.084 3.960 -0.001 0.000 0.215 299 G C -0.052 174.912 174.900 0.106 0.000 1.165 299 G CA 0.383 45.544 45.100 0.101 0.000 0.784 299 G HN 0.739 nan 8.290 nan 0.000 0.535 300 D N 0.098 120.575 120.400 0.130 0.000 2.362 300 D HA 0.573 5.212 4.640 -0.001 0.000 0.247 300 D C 0.044 176.419 176.300 0.125 0.000 1.050 300 D CA -0.323 53.740 54.000 0.105 0.000 0.839 300 D CB 1.891 42.740 40.800 0.082 0.000 1.283 300 D HN 0.208 nan 8.370 nan 0.000 0.477 301 A N 3.069 125.923 122.820 0.057 0.000 2.445 301 A HA 0.318 4.637 4.320 -0.001 0.000 0.242 301 A C -1.162 176.291 177.584 -0.218 0.000 1.075 301 A CA -0.719 51.307 52.037 -0.019 0.000 0.777 301 A CB 0.160 19.150 19.000 -0.018 0.000 1.013 301 A HN 0.393 nan 8.150 nan 0.000 0.493 302 P HA -0.056 nan 4.420 nan 0.000 0.218 302 P C 0.167 177.289 177.300 -0.298 0.000 1.149 302 P CA 1.328 63.969 63.100 -0.765 0.000 0.817 302 P CB 0.299 31.070 31.700 -1.548 0.000 0.785 303 E N -0.945 119.115 120.200 -0.233 0.000 2.433 303 E HA 0.427 4.776 4.350 -0.001 0.000 0.273 303 E C -0.607 175.933 176.600 -0.100 0.000 0.950 303 E CA -0.935 55.397 56.400 -0.113 0.000 0.796 303 E CB 2.883 32.540 29.700 -0.072 0.000 1.330 303 E HN -0.184 nan 8.360 nan 0.000 0.455 304 V N -1.634 118.239 119.914 -0.069 0.000 3.103 304 V HA 0.305 4.424 4.120 -0.001 0.000 0.318 304 V C 1.332 177.390 176.094 -0.060 0.000 1.114 304 V CA -0.657 61.603 62.300 -0.067 0.000 1.020 304 V CB 1.714 33.507 31.823 -0.049 0.000 1.085 304 V HN 0.775 nan 8.190 nan 0.000 0.446 305 Q N 0.930 120.693 119.800 -0.061 0.000 2.133 305 Q HA -0.211 4.128 4.340 -0.001 0.000 0.208 305 Q C 1.898 177.879 176.000 -0.033 0.000 0.991 305 Q CA 3.254 59.028 55.803 -0.049 0.000 0.867 305 Q CB -0.275 28.435 28.738 -0.046 0.000 0.911 305 Q HN 1.135 nan 8.270 nan 0.000 0.417 306 T N -2.855 111.682 114.554 -0.028 0.000 2.985 306 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 306 T C 1.851 176.540 174.700 -0.017 0.000 1.076 306 T CA 0.963 63.051 62.100 -0.020 0.000 1.135 306 T CB -0.145 68.713 68.868 -0.018 0.000 0.890 306 T HN 0.338 nan 8.240 nan 0.000 0.480 307 S N 1.349 117.037 115.700 -0.020 0.000 2.470 307 S HA 0.528 4.997 4.470 -0.001 0.000 0.222 307 S C 1.196 175.792 174.600 -0.005 0.000 1.024 307 S CA -0.070 58.122 58.200 -0.015 0.000 0.931 307 S CB -0.482 62.708 63.200 -0.018 0.000 0.791 307 S HN 0.740 nan 8.310 nan 0.000 0.513 308 A N 1.944 124.757 122.820 -0.011 0.000 2.477 308 A HA 0.535 4.854 4.320 -0.001 0.000 0.246 308 A C 1.156 178.744 177.584 0.008 0.000 1.078 308 A CA 0.288 52.325 52.037 -0.001 0.000 0.770 308 A CB 0.180 19.158 19.000 -0.036 0.000 1.011 308 A HN 0.633 nan 8.150 nan 0.000 0.494 309 T N -0.872 113.701 114.554 0.032 0.000 3.429 309 T HA 0.346 4.696 4.350 -0.001 0.000 0.212 309 T C 0.416 175.139 174.700 0.038 0.000 0.980 309 T CA 0.780 62.897 62.100 0.029 0.000 1.201 309 T CB 0.042 68.926 68.868 0.027 0.000 1.289 309 T HN 0.585 nan 8.240 nan 0.000 0.346 310 T N 2.843 117.439 114.554 0.070 0.000 2.848 310 T HA 0.636 4.986 4.350 -0.001 0.000 0.285 310 T C -1.367 173.411 174.700 0.130 0.000 0.995 310 T CA -0.574 61.576 62.100 0.082 0.000 0.970 310 T CB 2.026 70.944 68.868 0.083 0.000 0.976 310 T HN 0.404 nan 8.240 nan 0.000 0.441 311 L N 5.012 126.257 121.223 0.037 0.000 2.363 311 L HA 0.517 4.856 4.340 -0.001 0.000 0.286 311 L C -0.979 175.973 176.870 0.136 0.000 1.106 311 L CA 0.008 54.823 54.840 -0.042 0.000 0.859 311 L CB -0.306 41.468 42.059 -0.475 0.000 1.223 311 L HN 0.467 nan 8.230 nan 0.000 0.446 312 V N 4.103 124.186 119.914 0.281 0.000 2.444 312 V HA 0.487 4.606 4.120 -0.001 0.000 0.294 312 V C 0.269 176.548 176.094 0.308 0.000 1.022 312 V CA -0.430 62.027 62.300 0.262 0.000 0.850 312 V CB 1.834 33.776 31.823 0.198 0.000 0.992 312 V HN 0.817 nan 8.190 nan 0.000 0.426 313 T N 1.276 115.988 114.554 0.264 0.000 2.907 313 T HA 0.538 4.888 4.350 -0.001 0.000 0.284 313 T C 0.328 175.165 174.700 0.228 0.000 1.004 313 T CA -0.438 61.822 62.100 0.267 0.000 1.063 313 T CB 1.488 70.480 68.868 0.206 0.000 0.992 313 T HN 0.802 nan 8.240 nan 0.000 0.483 314 S N 2.448 118.273 115.700 0.207 0.000 2.572 314 S HA 0.339 4.808 4.470 -0.001 0.000 0.279 314 S C -2.625 172.030 174.600 0.091 0.000 1.341 314 S CA -1.101 57.162 58.200 0.105 0.000 1.043 314 S CB -0.445 62.872 63.200 0.196 0.000 0.887 314 S HN 0.609 nan 8.310 nan 0.000 0.516 315 P HA 0.212 nan 4.420 nan 0.000 0.265 315 P C -1.008 176.326 177.300 0.057 0.000 1.193 315 P CA -0.095 62.871 63.100 -0.224 0.000 0.765 315 P CB 0.056 31.342 31.700 -0.690 0.000 0.823 316 F N 3.188 123.132 119.950 -0.010 0.000 2.444 316 F HA 0.445 4.972 4.527 -0.001 0.000 0.342 316 F C -0.538 175.329 175.800 0.111 0.000 1.121 316 F CA -0.340 57.724 58.000 0.106 0.000 0.997 316 F CB 1.092 40.200 39.000 0.181 0.000 1.130 316 F HN 0.078 nan 8.300 nan 0.000 0.454 317 T N 8.262 122.534 114.554 -0.470 0.000 2.772 317 T HA 0.505 4.855 4.350 -0.001 0.000 0.288 317 T C -0.834 173.474 174.700 -0.653 0.000 0.994 317 T CA -0.241 61.596 62.100 -0.437 0.000 0.951 317 T CB 0.122 68.951 68.868 -0.065 0.000 0.933 317 T HN 0.443 nan 8.240 nan 0.000 0.447 318 F N 0.932 120.439 119.950 -0.738 0.000 2.579 318 F HA 0.851 5.377 4.527 -0.001 0.000 0.324 318 F C -1.495 174.058 175.800 -0.413 0.000 1.058 318 F CA -1.784 55.944 58.000 -0.454 0.000 0.944 318 F CB 1.159 39.964 39.000 -0.326 0.000 1.245 318 F HN 0.359 nan 8.300 nan 0.000 0.477 319 Y N 1.529 121.915 120.300 0.142 0.000 2.409 319 Y HA 0.574 5.123 4.550 -0.001 0.000 0.343 319 Y C -0.962 175.070 175.900 0.221 0.000 0.973 319 Y CA -0.995 57.127 58.100 0.036 0.000 1.064 319 Y CB 1.934 40.396 38.460 0.004 0.000 1.207 319 Y HN 0.696 nan 8.280 nan 0.000 0.452 320 Y N -0.113 120.308 120.300 0.201 0.000 2.571 320 Y HA 0.718 5.267 4.550 -0.001 0.000 0.341 320 Y C -1.340 174.712 175.900 0.252 0.000 1.076 320 Y CA -2.072 56.167 58.100 0.232 0.000 1.029 320 Y CB 0.739 39.217 38.460 0.029 0.000 1.308 320 Y HN 0.445 nan 8.280 nan 0.000 0.461 321 I N 4.888 125.794 120.570 0.560 0.000 2.517 321 I HA 0.206 4.375 4.170 -0.001 0.000 0.285 321 I C 0.535 176.869 176.117 0.362 0.000 1.106 321 I CA -0.124 61.361 61.300 0.309 0.000 1.402 321 I CB 0.422 38.515 38.000 0.154 0.000 1.399 321 I HN 0.715 nan 8.210 nan 0.000 0.535 322 R N 4.494 125.083 120.500 0.149 0.000 2.531 322 R HA 0.405 4.745 4.340 -0.001 0.000 0.273 322 R C -0.321 176.022 176.300 0.072 0.000 1.070 322 R CA -0.784 55.382 56.100 0.109 0.000 1.112 322 R CB 0.919 31.186 30.300 -0.054 0.000 1.049 322 R HN 0.417 nan 8.270 nan 0.000 0.508 323 E N 1.175 121.399 120.200 0.040 0.000 2.373 323 E HA 0.052 4.401 4.350 -0.001 0.000 0.263 323 E C -0.821 175.764 176.600 -0.026 0.000 1.073 323 E CA -0.267 56.145 56.400 0.020 0.000 0.894 323 E CB 0.736 30.414 29.700 -0.037 0.000 1.008 323 E HN 0.460 nan 8.360 nan 0.000 0.420 324 D N 2.757 123.159 120.400 0.002 0.000 2.414 324 D HA 0.034 4.673 4.640 -0.001 0.000 0.242 324 D C -0.168 176.118 176.300 -0.025 0.000 1.129 324 D CA 0.259 54.251 54.000 -0.013 0.000 0.885 324 D CB 0.450 41.256 40.800 0.009 0.000 1.198 324 D HN 0.402 nan 8.370 nan 0.000 0.437 325 D N 0.000 120.375 120.400 -0.042 0.000 6.856 325 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 325 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 325 D CB 0.000 40.767 40.800 -0.056 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683