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 3f0y_1_I DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTEANCQM MDSSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNNFNMLTT YRNINFTAEL FFDSAGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE AITNAKSFMP STTAYPFNNN SREKENYIYG TCHYTASDHT AFPIDISVML DATA SEQUENCE NQRAIRADTS YCIRITWSWN TGDAPEGQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.241 176.300 -0.099 0.000 2.045 128 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 128 D CB 0.000 40.755 40.800 -0.074 0.000 0.688 129 D N 2.002 122.346 120.400 -0.093 0.000 2.312 129 D HA -0.046 4.594 4.640 0.000 0.000 0.211 129 D C 1.299 177.515 176.300 -0.139 0.000 0.964 129 D CA 0.792 54.728 54.000 -0.107 0.000 0.877 129 D CB 0.331 41.074 40.800 -0.095 0.000 0.924 129 D HN 0.302 nan 8.370 nan 0.000 0.515 130 N N 0.403 119.016 118.700 -0.145 0.000 2.205 130 N HA -0.136 4.604 4.740 0.000 0.000 0.186 130 N C 1.972 177.333 175.510 -0.248 0.000 1.015 130 N CA 1.046 53.994 53.050 -0.171 0.000 0.862 130 N CB -0.275 38.146 38.487 -0.110 0.000 0.986 130 N HN 0.561 nan 8.380 nan 0.000 0.429 131 I N -1.986 118.369 120.570 -0.357 0.000 3.291 131 I HA 0.046 4.216 4.170 0.000 0.000 0.279 131 I C 0.749 176.767 176.117 -0.165 0.000 1.294 131 I CA 0.789 61.681 61.300 -0.681 0.000 1.428 131 I CB -0.158 37.469 38.000 -0.621 0.000 1.070 131 I HN -0.174 nan 8.210 nan 0.000 0.478 132 N N 1.346 120.000 118.700 -0.076 0.000 2.515 132 N HA 0.032 4.772 4.740 0.000 0.000 0.185 132 N C 0.043 175.664 175.510 0.186 0.000 1.109 132 N CA 0.514 53.585 53.050 0.035 0.000 0.903 132 N CB 0.121 38.568 38.487 -0.067 0.000 0.969 132 N HN 0.376 nan 8.380 nan 0.000 0.450 133 T N 1.120 115.711 114.554 0.061 0.000 2.797 133 T HA 0.436 4.786 4.350 0.000 0.000 0.279 133 T C -0.684 173.919 174.700 -0.162 0.000 0.991 133 T CA -0.489 61.557 62.100 -0.091 0.000 0.979 133 T CB 1.985 70.598 68.868 -0.425 0.000 0.943 133 T HN -0.130 nan 8.240 nan 0.000 0.444 134 L N 6.109 127.078 121.223 -0.423 0.000 2.343 134 L HA 0.817 5.157 4.340 0.000 0.000 0.278 134 L C -1.473 175.364 176.870 -0.056 0.000 0.996 134 L CA -0.274 54.271 54.840 -0.493 0.000 0.831 134 L CB 0.726 42.025 42.059 -1.268 0.000 1.232 134 L HN 0.788 nan 8.230 nan 0.000 0.413 135 W N 2.778 123.992 121.300 -0.145 0.000 2.961 135 W HA 0.502 5.162 4.660 0.000 0.000 0.368 135 W C 0.022 176.521 176.519 -0.034 0.000 1.213 135 W CA -0.434 56.878 57.345 -0.055 0.000 1.173 135 W CB 0.321 29.773 29.460 -0.014 0.000 1.487 135 W HN 0.484 nan 8.180 nan 0.000 0.585 136 T N -0.706 113.797 114.554 -0.085 0.000 3.065 136 T HA 0.449 4.799 4.350 0.000 0.000 0.252 136 T C 0.971 175.330 174.700 -0.567 0.000 1.099 136 T CA 0.890 62.839 62.100 -0.252 0.000 1.063 136 T CB -0.634 68.128 68.868 -0.176 0.000 0.948 136 T HN 1.973 nan 8.240 nan 0.000 0.506 137 G N 0.673 108.669 108.800 -1.341 0.000 2.730 137 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 137 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 137 G C -0.719 173.592 174.900 -0.982 0.000 1.343 137 G CA -0.665 43.553 45.100 -1.470 0.000 0.826 137 G HN 0.647 nan 8.290 nan 0.000 0.582 138 V N 1.366 120.842 119.914 -0.730 0.000 2.498 138 V HA 0.467 4.587 4.120 0.000 0.000 0.279 138 V C 1.054 177.040 176.094 -0.179 0.000 1.048 138 V CA 0.590 62.703 62.300 -0.312 0.000 0.967 138 V CB 1.225 32.980 31.823 -0.114 0.000 0.988 138 V HN 1.727 nan 8.190 nan 0.000 0.473 139 N N 3.963 122.598 118.700 -0.109 0.000 2.652 139 N HA -0.136 4.604 4.740 0.000 0.000 0.281 139 N C -2.479 172.975 175.510 -0.093 0.000 1.084 139 N CA 0.034 53.044 53.050 -0.068 0.000 0.775 139 N CB -0.554 37.929 38.487 -0.007 0.000 0.923 139 N HN 0.515 nan 8.380 nan 0.000 0.558 140 P HA 0.055 nan 4.420 nan 0.000 0.267 140 P C 0.944 178.196 177.300 -0.080 0.000 1.200 140 P CA -0.216 62.816 63.100 -0.114 0.000 0.772 140 P CB 0.537 32.158 31.700 -0.132 0.000 0.855 141 T N -0.091 114.424 114.554 -0.064 0.000 2.684 141 T HA -0.089 4.261 4.350 0.000 0.000 0.267 141 T C 0.660 175.330 174.700 -0.051 0.000 1.036 141 T CA 1.456 63.528 62.100 -0.048 0.000 1.148 141 T CB -0.194 68.651 68.868 -0.038 0.000 0.863 141 T HN 0.467 nan 8.240 nan 0.000 0.436 142 E N 0.414 120.578 120.200 -0.060 0.000 2.222 142 E HA 0.631 4.981 4.350 0.000 0.000 0.267 142 E C -0.433 176.116 176.600 -0.084 0.000 0.963 142 E CA -0.748 55.614 56.400 -0.063 0.000 0.837 142 E CB 1.358 31.025 29.700 -0.055 0.000 1.183 142 E HN 0.269 nan 8.360 nan 0.000 0.403 143 A N 2.296 125.060 122.820 -0.093 0.000 2.546 143 A HA -0.020 4.300 4.320 0.000 0.000 0.243 143 A C 0.761 178.277 177.584 -0.114 0.000 1.063 143 A CA 0.014 51.977 52.037 -0.123 0.000 0.757 143 A CB -0.350 18.567 19.000 -0.138 0.000 0.991 143 A HN 0.620 nan 8.150 nan 0.000 0.503 144 N N 0.676 119.300 118.700 -0.128 0.000 2.205 144 N HA 0.113 4.854 4.740 0.000 0.000 0.201 144 N C -0.369 175.078 175.510 -0.104 0.000 1.128 144 N CA 0.151 53.137 53.050 -0.107 0.000 0.867 144 N CB 0.070 38.492 38.487 -0.108 0.000 0.996 144 N HN 0.494 nan 8.380 nan 0.000 0.503 145 C N 0.562 119.782 119.300 -0.133 0.000 2.608 145 C HA 0.463 4.923 4.460 0.000 0.000 0.325 145 C C -1.135 173.765 174.990 -0.149 0.000 1.147 145 C CA -0.668 58.273 59.018 -0.129 0.000 1.359 145 C CB 0.931 28.580 27.740 -0.150 0.000 1.912 145 C HN 0.479 nan 8.230 nan 0.000 0.466 146 Q N 4.820 124.561 119.800 -0.097 0.000 2.509 146 Q HA 0.307 4.647 4.340 0.000 0.000 0.230 146 Q C 0.436 176.402 176.000 -0.057 0.000 1.089 146 Q CA -0.357 55.395 55.803 -0.085 0.000 0.901 146 Q CB 0.983 29.694 28.738 -0.046 0.000 1.208 146 Q HN 0.907 nan 8.270 nan 0.000 0.529 147 M N 2.952 122.488 119.600 -0.106 0.000 2.171 147 M HA 0.148 4.628 4.480 0.000 0.000 0.260 147 M C 0.206 176.548 176.300 0.069 0.000 1.087 147 M CA 1.466 56.755 55.300 -0.018 0.000 1.154 147 M CB 0.386 32.902 32.600 -0.141 0.000 1.331 147 M HN 0.573 nan 8.290 nan 0.000 0.431 148 M N 1.380 121.010 119.600 0.050 0.000 2.238 148 M HA 0.007 4.487 4.480 0.000 0.000 0.347 148 M C 0.508 176.834 176.300 0.042 0.000 1.173 148 M CA -0.238 55.106 55.300 0.073 0.000 1.147 148 M CB 0.401 33.039 32.600 0.063 0.000 1.547 148 M HN 0.149 nan 8.290 nan 0.000 0.455 149 D N 0.534 120.960 120.400 0.043 0.000 2.219 149 D HA -0.102 4.538 4.640 0.000 0.000 0.205 149 D C 1.931 178.237 176.300 0.010 0.000 0.970 149 D CA 1.500 55.517 54.000 0.027 0.000 0.851 149 D CB -0.014 40.802 40.800 0.026 0.000 0.943 149 D HN 0.698 nan 8.370 nan 0.000 0.488 150 S N -0.556 115.145 115.700 0.002 0.000 2.461 150 S HA 0.015 4.486 4.470 0.000 0.000 0.228 150 S C 1.194 175.791 174.600 -0.005 0.000 1.005 150 S CA -0.159 58.037 58.200 -0.007 0.000 0.942 150 S CB 0.025 63.214 63.200 -0.019 0.000 0.776 150 S HN -0.112 nan 8.310 nan 0.000 0.514 151 S N 1.902 117.600 115.700 -0.003 0.000 2.576 151 S HA 0.222 4.692 4.470 0.000 0.000 0.276 151 S C 0.655 175.248 174.600 -0.012 0.000 1.339 151 S CA -0.443 57.751 58.200 -0.010 0.000 1.039 151 S CB 0.961 64.149 63.200 -0.019 0.000 0.902 151 S HN 0.512 nan 8.310 nan 0.000 0.516 152 E N 0.448 120.639 120.200 -0.016 0.000 2.511 152 E HA 0.117 4.467 4.350 0.000 0.000 0.209 152 E C 0.235 176.823 176.600 -0.021 0.000 0.986 152 E CA -0.066 56.324 56.400 -0.016 0.000 0.974 152 E CB 0.569 30.261 29.700 -0.013 0.000 1.030 152 E HN 0.629 nan 8.360 nan 0.000 0.490 153 S N -0.232 115.451 115.700 -0.029 0.000 2.720 153 S HA 0.353 4.823 4.470 0.000 0.000 0.287 153 S C -0.550 174.017 174.600 -0.055 0.000 1.168 153 S CA -1.133 57.045 58.200 -0.037 0.000 0.832 153 S CB 0.926 64.106 63.200 -0.035 0.000 1.166 153 S HN -0.145 nan 8.310 nan 0.000 0.493 154 N N 2.298 120.958 118.700 -0.067 0.000 2.412 154 N HA 0.189 4.929 4.740 0.000 0.000 0.258 154 N C -0.062 175.374 175.510 -0.123 0.000 1.236 154 N CA 0.423 53.414 53.050 -0.098 0.000 0.882 154 N CB 0.356 38.785 38.487 -0.097 0.000 1.066 154 N HN 0.791 nan 8.380 nan 0.000 0.465 155 D N -1.177 119.111 120.400 -0.187 0.000 2.500 155 D HA 0.118 4.758 4.640 0.000 0.000 0.217 155 D C 0.237 176.291 176.300 -0.410 0.000 1.159 155 D CA -0.304 53.560 54.000 -0.227 0.000 0.828 155 D CB -0.459 40.234 40.800 -0.178 0.000 1.039 155 D HN 0.489 nan 8.370 nan 0.000 0.512 156 C N -1.189 117.844 119.300 -0.445 0.000 3.306 156 C HA 0.687 5.147 4.460 0.000 0.000 0.335 156 C C -1.491 173.296 174.990 -0.338 0.000 1.382 156 C CA -1.343 57.359 59.018 -0.528 0.000 1.254 156 C CB 1.372 28.492 27.740 -1.033 0.000 1.555 156 C HN -0.025 nan 8.230 nan 0.000 0.463 157 K N 1.260 121.488 120.400 -0.286 0.000 2.292 157 K HA 0.541 4.861 4.320 0.000 0.000 0.270 157 K C -0.895 175.552 176.600 -0.255 0.000 1.062 157 K CA -0.349 55.803 56.287 -0.225 0.000 0.916 157 K CB 1.356 33.751 32.500 -0.175 0.000 1.166 157 K HN 0.583 nan 8.250 nan 0.000 0.458 158 L N 5.362 126.454 121.223 -0.219 0.000 2.325 158 L HA 0.219 4.559 4.340 0.000 0.000 0.284 158 L C -0.722 176.027 176.870 -0.201 0.000 1.089 158 L CA -0.161 54.573 54.840 -0.177 0.000 0.836 158 L CB 0.283 42.297 42.059 -0.074 0.000 1.184 158 L HN 0.482 nan 8.230 nan 0.000 0.444 159 I N 6.997 127.365 120.570 -0.338 0.000 2.291 159 I HA 0.273 4.443 4.170 0.000 0.000 0.290 159 I C -0.454 175.579 176.117 -0.140 0.000 1.050 159 I CA -0.447 60.619 61.300 -0.390 0.000 1.245 159 I CB 0.855 38.288 38.000 -0.944 0.000 1.405 159 I HN 0.482 nan 8.210 nan 0.000 0.478 160 L N 6.992 128.233 121.223 0.030 0.000 2.381 160 L HA 0.615 4.955 4.340 0.000 0.000 0.274 160 L C -0.432 176.600 176.870 0.271 0.000 0.988 160 L CA 0.204 55.150 54.840 0.176 0.000 0.824 160 L CB 2.044 44.207 42.059 0.173 0.000 1.263 160 L HN 0.508 nan 8.230 nan 0.000 0.410 161 T N 6.240 121.010 114.554 0.361 0.000 2.840 161 T HA 0.577 4.927 4.350 0.000 0.000 0.287 161 T C -0.543 174.250 174.700 0.155 0.000 0.991 161 T CA -0.309 62.004 62.100 0.356 0.000 0.964 161 T CB 0.883 70.019 68.868 0.447 0.000 0.954 161 T HN 0.420 nan 8.240 nan 0.000 0.438 162 L N 3.374 124.632 121.223 0.058 0.000 2.287 162 L HA 0.726 5.066 4.340 0.000 0.000 0.287 162 L C -0.569 176.314 176.870 0.022 0.000 1.022 162 L CA -1.090 53.741 54.840 -0.014 0.000 0.814 162 L CB 1.462 43.526 42.059 0.008 0.000 1.217 162 L HN 0.324 nan 8.230 nan 0.000 0.420 163 V N 3.050 122.941 119.914 -0.038 0.000 2.487 163 V HA 0.292 4.412 4.120 0.000 0.000 0.298 163 V C 0.018 176.079 176.094 -0.055 0.000 1.028 163 V CA -1.015 61.275 62.300 -0.018 0.000 0.860 163 V CB 1.897 33.651 31.823 -0.115 0.000 0.991 163 V HN 0.635 nan 8.190 nan 0.000 0.427 164 K N 2.861 123.243 120.400 -0.030 0.000 2.383 164 K HA 0.380 4.700 4.320 0.000 0.000 0.286 164 K C 0.180 176.706 176.600 -0.123 0.000 1.051 164 K CA 0.117 56.306 56.287 -0.164 0.000 0.974 164 K CB 0.591 32.921 32.500 -0.282 0.000 0.968 164 K HN 0.904 nan 8.250 nan 0.000 0.475 165 T N 0.479 114.967 114.554 -0.109 0.000 3.141 165 T HA 0.446 4.796 4.350 0.000 0.000 0.377 165 T C 0.684 175.360 174.700 -0.039 0.000 1.258 165 T CA -0.323 61.745 62.100 -0.052 0.000 1.263 165 T CB 0.922 69.796 68.868 0.010 0.000 1.066 165 T HN 0.806 nan 8.240 nan 0.000 0.546 166 G N 2.975 111.742 108.800 -0.056 0.000 2.611 166 G HA2 -0.171 3.789 3.960 0.000 0.000 0.301 166 G HA3 -0.171 3.789 3.960 0.000 0.000 0.301 166 G C 1.246 176.112 174.900 -0.056 0.000 1.233 166 G CA 0.372 45.442 45.100 -0.049 0.000 0.993 166 G HN 1.706 nan 8.290 nan 0.000 0.553 167 A N -0.263 122.537 122.820 -0.033 0.000 2.209 167 A HA 0.552 4.872 4.320 0.000 0.000 0.212 167 A C 1.304 178.880 177.584 -0.014 0.000 1.158 167 A CA 1.519 53.542 52.037 -0.024 0.000 0.742 167 A CB -0.295 18.700 19.000 -0.007 0.000 0.790 167 A HN 0.759 nan 8.150 nan 0.000 0.472 168 L N -1.224 119.988 121.223 -0.018 0.000 2.332 168 L HA 0.565 4.905 4.340 0.000 0.000 0.269 168 L C -0.631 176.145 176.870 -0.157 0.000 1.016 168 L CA -1.040 53.787 54.840 -0.021 0.000 0.809 168 L CB 1.843 43.965 42.059 0.104 0.000 1.280 168 L HN -0.132 nan 8.230 nan 0.000 0.447 169 V N -0.142 119.544 119.914 -0.379 0.000 2.459 169 V HA 0.296 4.416 4.120 0.000 0.000 0.295 169 V C -0.098 175.564 176.094 -0.720 0.000 1.029 169 V CA -0.467 61.491 62.300 -0.570 0.000 0.874 169 V CB 1.864 33.142 31.823 -0.908 0.000 0.985 169 V HN 0.752 nan 8.190 nan 0.000 0.438 170 T N 4.925 119.094 114.554 -0.642 0.000 2.723 170 T HA 0.544 4.894 4.350 0.000 0.000 0.297 170 T C 0.172 174.464 174.700 -0.681 0.000 0.925 170 T CA -0.102 61.430 62.100 -0.946 0.000 1.030 170 T CB 0.867 69.348 68.868 -0.645 0.000 0.905 170 T HN 0.857 nan 8.240 nan 0.000 0.502 171 A N 3.898 126.186 122.820 -0.887 0.000 2.260 171 A HA 0.721 5.041 4.320 0.000 0.000 0.314 171 A C -0.853 176.439 177.584 -0.487 0.000 1.257 171 A CA -0.662 50.909 52.037 -0.777 0.000 0.871 171 A CB 0.237 18.317 19.000 -1.532 0.000 1.166 171 A HN 0.809 nan 8.150 nan 0.000 0.522 172 F N 3.643 123.452 119.950 -0.235 0.000 2.445 172 F HA 0.600 5.127 4.527 0.000 0.000 0.348 172 F C -0.879 175.047 175.800 0.210 0.000 1.125 172 F CA -0.686 57.312 58.000 -0.004 0.000 0.983 172 F CB 1.607 40.628 39.000 0.034 0.000 1.198 172 F HN 0.470 nan 8.300 nan 0.000 0.436 173 V N 8.307 128.231 119.914 0.017 0.000 2.808 173 V HA 0.740 4.860 4.120 0.000 0.000 0.308 173 V C -1.909 174.445 176.094 0.434 0.000 1.099 173 V CA -0.432 62.032 62.300 0.274 0.000 0.920 173 V CB 1.979 34.099 31.823 0.496 0.000 1.014 173 V HN 0.777 nan 8.190 nan 0.000 0.425 174 Y N 4.174 124.592 120.300 0.197 0.000 2.725 174 Y HA 0.847 5.397 4.550 0.000 0.000 0.333 174 Y C -1.117 174.824 175.900 0.068 0.000 1.242 174 Y CA -0.954 57.267 58.100 0.203 0.000 1.059 174 Y CB 1.416 39.932 38.460 0.094 0.000 1.306 174 Y HN 0.764 nan 8.280 nan 0.000 0.454 175 V N 0.112 120.047 119.914 0.035 0.000 2.735 175 V HA 0.782 4.902 4.120 0.000 0.000 0.310 175 V C -1.015 175.090 176.094 0.018 0.000 1.061 175 V CA -1.097 61.114 62.300 -0.148 0.000 0.913 175 V CB 1.617 33.249 31.823 -0.320 0.000 1.005 175 V HN 0.798 nan 8.190 nan 0.000 0.428 176 I N 4.193 124.723 120.570 -0.067 0.000 2.382 176 I HA 0.606 4.776 4.170 0.000 0.000 0.285 176 I C 1.038 177.112 176.117 -0.071 0.000 1.007 176 I CA -0.437 60.874 61.300 0.018 0.000 1.142 176 I CB 1.582 39.598 38.000 0.027 0.000 1.289 176 I HN 0.925 nan 8.210 nan 0.000 0.453 177 G N 4.195 113.033 108.800 0.062 0.000 2.441 177 G HA2 0.390 4.350 3.960 0.000 0.000 0.243 177 G HA3 0.390 4.350 3.960 0.000 0.000 0.243 177 G C 0.511 175.409 174.900 -0.003 0.000 1.281 177 G CA -0.185 44.953 45.100 0.063 0.000 0.854 177 G HN 0.451 nan 8.290 nan 0.000 0.560 178 V N 1.367 121.233 119.914 -0.080 0.000 3.029 178 V HA 0.096 4.216 4.120 0.000 0.000 0.230 178 V C 1.661 177.745 176.094 -0.017 0.000 1.254 178 V CA 1.080 63.347 62.300 -0.055 0.000 1.276 178 V CB -0.093 31.668 31.823 -0.104 0.000 1.080 178 V HN 0.875 nan 8.190 nan 0.000 0.495 179 S N 1.143 116.830 115.700 -0.023 0.000 2.585 179 S HA 0.108 4.578 4.470 0.000 0.000 0.273 179 S C 0.909 175.542 174.600 0.055 0.000 1.339 179 S CA -0.130 58.077 58.200 0.010 0.000 1.028 179 S CB 0.673 63.873 63.200 -0.001 0.000 0.906 179 S HN 0.354 nan 8.310 nan 0.000 0.528 180 N N 2.652 121.374 118.700 0.036 0.000 2.120 180 N HA -0.109 4.631 4.740 0.000 0.000 0.188 180 N C 1.297 176.836 175.510 0.048 0.000 1.024 180 N CA 1.437 54.509 53.050 0.037 0.000 0.852 180 N CB -0.952 37.549 38.487 0.023 0.000 1.003 180 N HN 0.662 nan 8.380 nan 0.000 0.424 181 N N 0.380 119.109 118.700 0.048 0.000 2.120 181 N HA -0.115 4.625 4.740 0.000 0.000 0.188 181 N C 1.544 177.076 175.510 0.035 0.000 1.024 181 N CA 0.533 53.609 53.050 0.043 0.000 0.852 181 N CB -0.575 37.929 38.487 0.027 0.000 1.003 181 N HN 0.233 nan 8.380 nan 0.000 0.424 182 F N 1.799 121.692 119.950 -0.094 0.000 2.146 182 F HA -0.027 4.500 4.527 0.000 0.000 0.298 182 F C 1.822 177.549 175.800 -0.121 0.000 1.096 182 F CA 1.059 58.964 58.000 -0.159 0.000 1.275 182 F CB -0.146 38.724 39.000 -0.216 0.000 1.008 182 F HN -0.010 nan 8.300 nan 0.000 0.480 183 N N -0.134 118.604 118.700 0.064 0.000 2.309 183 N HA -0.120 4.620 4.740 0.000 0.000 0.182 183 N C 1.623 177.094 175.510 -0.065 0.000 1.018 183 N CA 1.000 54.048 53.050 -0.004 0.000 0.876 183 N CB -0.247 38.276 38.487 0.059 0.000 0.972 183 N HN 0.302 nan 8.380 nan 0.000 0.434 184 M N 0.309 119.897 119.600 -0.021 0.000 2.595 184 M HA 0.125 4.605 4.480 0.000 0.000 0.248 184 M C 1.629 178.012 176.300 0.138 0.000 1.119 184 M CA 0.216 55.536 55.300 0.035 0.000 1.079 184 M CB -0.528 32.125 32.600 0.088 0.000 1.472 184 M HN 0.098 nan 8.290 nan 0.000 0.501 185 L N 0.195 121.427 121.223 0.016 0.000 2.191 185 L HA -0.189 4.151 4.340 0.000 0.000 0.212 185 L C 2.340 179.384 176.870 0.289 0.000 1.103 185 L CA 1.650 56.551 54.840 0.101 0.000 0.769 185 L CB -1.208 40.707 42.059 -0.240 0.000 0.908 185 L HN 0.410 nan 8.230 nan 0.000 0.438 186 T N -4.573 109.982 114.554 0.002 0.000 3.098 186 T HA -0.123 4.227 4.350 0.000 0.000 0.266 186 T C 1.651 176.248 174.700 -0.171 0.000 1.145 186 T CA 1.229 63.185 62.100 -0.240 0.000 1.092 186 T CB -0.618 67.875 68.868 -0.626 0.000 0.908 186 T HN 0.482 nan 8.240 nan 0.000 0.526 187 T N -2.089 112.424 114.554 -0.068 0.000 3.100 187 T HA 0.211 4.561 4.350 0.000 0.000 0.253 187 T C 0.128 174.675 174.700 -0.254 0.000 1.118 187 T CA -0.462 61.514 62.100 -0.207 0.000 1.058 187 T CB -0.549 68.130 68.868 -0.315 0.000 0.953 187 T HN 0.454 nan 8.240 nan 0.000 0.515 188 Y N 0.859 121.193 120.300 0.056 0.000 2.376 188 Y HA 0.598 5.148 4.550 0.000 0.000 0.325 188 Y C 1.645 177.692 175.900 0.245 0.000 1.199 188 Y CA -1.395 56.764 58.100 0.098 0.000 1.206 188 Y CB 1.203 39.689 38.460 0.043 0.000 1.229 188 Y HN -0.205 nan 8.280 nan 0.000 0.480 189 R N 0.396 121.097 120.500 0.335 0.000 2.223 189 R HA 0.140 4.480 4.340 0.000 0.000 0.198 189 R C -0.574 175.933 176.300 0.346 0.000 0.984 189 R CA 0.472 56.784 56.100 0.353 0.000 1.018 189 R CB 0.196 30.621 30.300 0.209 0.000 0.945 189 R HN 0.575 nan 8.270 nan 0.000 0.479 190 N N 0.796 119.587 118.700 0.152 0.000 2.540 190 N HA 0.264 5.004 4.740 0.000 0.000 0.275 190 N C -1.291 174.047 175.510 -0.287 0.000 1.053 190 N CA -0.187 52.825 53.050 -0.062 0.000 0.876 190 N CB 2.217 40.697 38.487 -0.012 0.000 1.284 190 N HN -0.087 nan 8.380 nan 0.000 0.518 191 I N 2.071 122.227 120.570 -0.691 0.000 2.769 191 I HA 0.360 4.530 4.170 0.000 0.000 0.298 191 I C -0.613 175.104 176.117 -0.667 0.000 1.128 191 I CA -0.738 60.090 61.300 -0.785 0.000 1.031 191 I CB 2.177 39.393 38.000 -1.307 0.000 1.235 191 I HN 0.527 nan 8.210 nan 0.000 0.423 192 N N 4.402 122.876 118.700 -0.376 0.000 2.308 192 N HA 0.753 5.493 4.740 0.000 0.000 0.283 192 N C -1.458 174.020 175.510 -0.053 0.000 1.105 192 N CA -0.679 52.197 53.050 -0.289 0.000 0.840 192 N CB 2.141 40.507 38.487 -0.201 0.000 1.633 192 N HN 0.347 nan 8.380 nan 0.000 0.476 193 F N -2.021 117.936 119.950 0.013 0.000 2.608 193 F HA 0.770 5.297 4.527 0.000 0.000 0.309 193 F C -1.359 174.589 175.800 0.246 0.000 1.103 193 F CA -0.818 57.249 58.000 0.112 0.000 0.954 193 F CB 1.966 41.056 39.000 0.150 0.000 1.267 193 F HN 0.331 nan 8.300 nan 0.000 0.444 194 T N 2.232 117.001 114.554 0.358 0.000 2.812 194 T HA 0.714 5.064 4.350 0.000 0.000 0.282 194 T C -0.453 174.433 174.700 0.311 0.000 0.990 194 T CA -0.584 61.672 62.100 0.259 0.000 0.960 194 T CB 1.547 70.475 68.868 0.101 0.000 0.948 194 T HN 0.943 nan 8.240 nan 0.000 0.438 195 A N 3.552 126.596 122.820 0.373 0.000 2.316 195 A HA 0.463 4.783 4.320 0.000 0.000 0.311 195 A C 0.199 177.824 177.584 0.069 0.000 1.339 195 A CA -0.549 51.646 52.037 0.264 0.000 0.960 195 A CB 0.019 19.268 19.000 0.414 0.000 1.152 195 A HN 0.818 nan 8.150 nan 0.000 0.547 196 E N 2.461 122.651 120.200 -0.016 0.000 2.146 196 E HA 0.430 4.780 4.350 0.000 0.000 0.282 196 E C -1.137 175.221 176.600 -0.403 0.000 0.989 196 E CA -0.201 56.049 56.400 -0.251 0.000 0.799 196 E CB 1.326 30.927 29.700 -0.164 0.000 1.088 196 E HN 0.618 nan 8.360 nan 0.000 0.397 197 L N 4.574 125.475 121.223 -0.537 0.000 2.316 197 L HA 0.468 4.808 4.340 0.000 0.000 0.280 197 L C -0.823 175.619 176.870 -0.714 0.000 1.006 197 L CA -0.652 53.893 54.840 -0.493 0.000 0.836 197 L CB 0.380 42.357 42.059 -0.137 0.000 1.221 197 L HN 0.437 nan 8.230 nan 0.000 0.418 198 F N 2.704 122.435 119.950 -0.366 0.000 2.443 198 F HA 0.623 5.150 4.527 0.000 0.000 0.335 198 F C -0.180 175.358 175.800 -0.438 0.000 1.104 198 F CA -0.523 57.355 58.000 -0.204 0.000 1.013 198 F CB 1.524 40.477 39.000 -0.078 0.000 1.136 198 F HN 0.147 nan 8.300 nan 0.000 0.470 199 F N 0.706 120.849 119.950 0.322 0.000 2.563 199 F HA 0.378 4.905 4.527 0.000 0.000 0.316 199 F C -0.047 175.917 175.800 0.273 0.000 1.076 199 F CA -1.272 56.892 58.000 0.274 0.000 0.921 199 F CB 1.270 40.440 39.000 0.284 0.000 1.209 199 F HN 0.433 nan 8.300 nan 0.000 0.462 200 D N -0.718 119.912 120.400 0.384 0.000 2.447 200 D HA 0.149 4.789 4.640 0.000 0.000 0.265 200 D C 1.187 177.673 176.300 0.310 0.000 1.250 200 D CA -0.180 53.968 54.000 0.248 0.000 1.046 200 D CB 0.191 41.085 40.800 0.157 0.000 1.095 200 D HN 0.438 nan 8.370 nan 0.000 0.555 201 S N -1.397 114.414 115.700 0.185 0.000 2.442 201 S HA -0.130 4.340 4.470 0.000 0.000 0.236 201 S C 1.755 176.526 174.600 0.285 0.000 1.007 201 S CA 0.654 58.976 58.200 0.203 0.000 0.965 201 S CB -0.771 62.481 63.200 0.086 0.000 0.773 201 S HN 0.662 nan 8.310 nan 0.000 0.504 202 A N 0.620 123.576 122.820 0.226 0.000 2.251 202 A HA 0.587 4.908 4.320 0.000 0.000 0.209 202 A C 1.665 179.362 177.584 0.188 0.000 1.187 202 A CA 0.403 52.550 52.037 0.183 0.000 0.823 202 A CB -1.010 18.070 19.000 0.133 0.000 0.846 202 A HN 1.521 nan 8.150 nan 0.000 0.486 203 G N -0.296 108.661 108.800 0.263 0.000 2.137 203 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 203 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 203 G C -0.305 174.755 174.900 0.267 0.000 1.002 203 G CA 0.070 45.273 45.100 0.172 0.000 0.702 203 G HN 0.472 nan 8.290 nan 0.000 0.515 204 N N 0.002 118.894 118.700 0.320 0.000 2.438 204 N HA 0.455 5.195 4.740 0.000 0.000 0.282 204 N C 0.264 175.985 175.510 0.352 0.000 1.037 204 N CA -0.617 52.610 53.050 0.296 0.000 0.942 204 N CB 1.870 40.458 38.487 0.169 0.000 1.136 204 N HN 0.279 nan 8.380 nan 0.000 0.481 205 L N 2.360 123.761 121.223 0.296 0.000 2.540 205 L HA 0.059 4.399 4.340 0.000 0.000 0.276 205 L C -0.345 176.506 176.870 -0.032 0.000 1.212 205 L CA 0.448 55.262 54.840 -0.043 0.000 0.893 205 L CB 0.122 42.138 42.059 -0.071 0.000 1.138 205 L HN 0.407 nan 8.230 nan 0.000 0.491 206 L N 5.975 127.148 121.223 -0.082 0.000 2.315 206 L HA 0.200 4.540 4.340 0.000 0.000 0.278 206 L C 1.465 178.324 176.870 -0.019 0.000 1.088 206 L CA -0.030 54.803 54.840 -0.011 0.000 0.899 206 L CB 0.362 42.436 42.059 0.024 0.000 1.277 206 L HN 0.903 nan 8.230 nan 0.000 0.431 207 T N -2.986 111.556 114.554 -0.021 0.000 2.788 207 T HA -0.164 4.186 4.350 0.000 0.000 0.268 207 T C 1.885 176.582 174.700 -0.005 0.000 1.044 207 T CA 1.495 63.583 62.100 -0.020 0.000 1.139 207 T CB -0.047 68.809 68.868 -0.019 0.000 0.867 207 T HN 0.462 nan 8.240 nan 0.000 0.454 208 S N 1.821 117.516 115.700 -0.007 0.000 2.370 208 S HA 0.073 4.543 4.470 0.000 0.000 0.226 208 S C 1.958 176.555 174.600 -0.004 0.000 1.033 208 S CA 1.220 59.413 58.200 -0.010 0.000 1.011 208 S CB -0.510 62.677 63.200 -0.021 0.000 0.852 208 S HN 0.443 nan 8.310 nan 0.000 0.457 209 L N 0.735 121.958 121.223 0.000 0.000 2.179 209 L HA 0.074 4.414 4.340 0.000 0.000 0.208 209 L C 0.866 177.862 176.870 0.209 0.000 1.096 209 L CA 0.330 55.170 54.840 0.001 0.000 0.779 209 L CB -0.284 41.679 42.059 -0.160 0.000 0.922 209 L HN 0.123 nan 8.230 nan 0.000 0.443 210 S N -0.940 114.882 115.700 0.203 0.000 2.632 210 S HA 0.151 4.621 4.470 0.000 0.000 0.271 210 S C 1.247 175.890 174.600 0.072 0.000 1.260 210 S CA -0.597 57.706 58.200 0.171 0.000 1.010 210 S CB 1.878 65.071 63.200 -0.011 0.000 0.965 210 S HN 0.051 nan 8.310 nan 0.000 0.534 211 S N 0.671 116.397 115.700 0.043 0.000 2.368 211 S HA -0.066 4.405 4.470 0.000 0.000 0.225 211 S C 0.713 175.307 174.600 -0.010 0.000 1.030 211 S CA 0.554 58.770 58.200 0.026 0.000 0.999 211 S CB -0.316 62.912 63.200 0.047 0.000 0.844 211 S HN 0.531 nan 8.310 nan 0.000 0.459 212 L N 2.719 123.929 121.223 -0.022 0.000 2.418 212 L HA 0.178 4.518 4.340 0.000 0.000 0.274 212 L C 0.667 177.513 176.870 -0.040 0.000 1.135 212 L CA 0.349 55.167 54.840 -0.036 0.000 0.870 212 L CB 0.402 42.444 42.059 -0.029 0.000 1.154 212 L HN -0.174 nan 8.230 nan 0.000 0.462 213 K N 2.589 122.963 120.400 -0.043 0.000 2.353 213 K HA 0.248 4.568 4.320 0.000 0.000 0.195 213 K C -0.088 176.490 176.600 -0.036 0.000 1.031 213 K CA 0.187 56.452 56.287 -0.037 0.000 1.079 213 K CB 0.224 32.701 32.500 -0.039 0.000 0.857 213 K HN 0.599 nan 8.250 nan 0.000 0.535 214 T N 3.575 118.105 114.554 -0.040 0.000 2.779 214 T HA 0.345 4.696 4.350 0.000 0.000 0.280 214 T C -2.681 172.005 174.700 -0.023 0.000 0.987 214 T CA -1.719 60.360 62.100 -0.036 0.000 0.966 214 T CB 2.118 70.956 68.868 -0.050 0.000 0.933 214 T HN -0.140 nan 8.240 nan 0.000 0.442 215 P HA 0.134 nan 4.420 nan 0.000 0.266 215 P C -0.292 177.014 177.300 0.010 0.000 1.193 215 P CA -0.271 62.834 63.100 0.008 0.000 0.770 215 P CB 0.452 32.158 31.700 0.010 0.000 0.836 216 L N 2.428 123.673 121.223 0.037 0.000 2.453 216 L HA 0.374 4.714 4.340 0.000 0.000 0.261 216 L C 0.988 177.849 176.870 -0.015 0.000 1.179 216 L CA 0.092 54.951 54.840 0.031 0.000 0.813 216 L CB 0.199 42.290 42.059 0.054 0.000 1.110 216 L HN 0.495 nan 8.230 nan 0.000 0.466 217 N N -1.627 117.080 118.700 0.011 0.000 3.243 217 N HA 0.311 5.051 4.740 0.000 0.000 0.280 217 N C -1.102 174.415 175.510 0.012 0.000 1.545 217 N CA -0.714 52.283 53.050 -0.087 0.000 0.854 217 N CB 1.181 39.647 38.487 -0.035 0.000 1.612 217 N HN 0.543 nan 8.380 nan 0.000 0.577 218 H N 0.504 119.615 119.070 0.068 0.000 2.581 218 H HA 0.159 4.715 4.556 0.000 0.000 0.369 218 H C 0.157 175.498 175.328 0.021 0.000 1.351 218 H CA -0.207 55.831 56.048 -0.017 0.000 1.434 218 H CB 0.907 30.660 29.762 -0.016 0.000 1.558 218 H HN 0.251 nan 8.280 nan 0.000 0.608 219 K N 1.124 121.460 120.400 -0.107 0.000 2.416 219 K HA 0.053 4.373 4.320 0.000 0.000 0.283 219 K C -0.645 176.007 176.600 0.086 0.000 1.037 219 K CA 0.058 56.224 56.287 -0.201 0.000 0.995 219 K CB 0.436 32.603 32.500 -0.555 0.000 0.938 219 K HN 0.446 nan 8.250 nan 0.000 0.475 220 S N 3.695 119.546 115.700 0.250 0.000 2.395 220 S HA 0.421 4.891 4.470 0.000 0.000 0.207 220 S C 0.227 174.943 174.600 0.193 0.000 1.454 220 S CA 0.222 58.525 58.200 0.171 0.000 1.211 220 S CB 0.156 63.449 63.200 0.155 0.000 1.093 220 S HN 1.090 nan 8.310 nan 0.000 0.472 221 G N 4.218 113.105 108.800 0.145 0.000 2.591 221 G HA2 -0.291 3.669 3.960 0.000 0.000 0.298 221 G HA3 -0.291 3.669 3.960 0.000 0.000 0.298 221 G C 0.418 175.492 174.900 0.291 0.000 1.195 221 G CA 0.492 45.684 45.100 0.153 0.000 0.989 221 G HN 0.602 nan 8.290 nan 0.000 0.551 222 Q N 1.849 121.801 119.800 0.253 0.000 2.360 222 Q HA 0.186 4.526 4.340 0.000 0.000 0.202 222 Q C 0.700 176.784 176.000 0.139 0.000 0.915 222 Q CA 0.459 56.428 55.803 0.276 0.000 0.943 222 Q CB 0.152 28.966 28.738 0.127 0.000 1.064 222 Q HN 0.558 nan 8.270 nan 0.000 0.511 223 N N -0.114 118.719 118.700 0.222 0.000 2.653 223 N HA 0.415 5.155 4.740 0.000 0.000 0.294 223 N C -0.168 175.495 175.510 0.255 0.000 1.305 223 N CA -0.609 52.480 53.050 0.065 0.000 0.827 223 N CB 0.909 39.425 38.487 0.050 0.000 1.415 223 N HN -0.024 nan 8.380 nan 0.000 0.546 224 M N 1.075 120.735 119.600 0.101 0.000 2.233 224 M HA 0.339 4.819 4.480 0.000 0.000 0.350 224 M C 0.659 177.069 176.300 0.183 0.000 1.176 224 M CA -0.419 55.016 55.300 0.225 0.000 1.150 224 M CB 0.831 33.466 32.600 0.058 0.000 1.530 224 M HN 0.560 nan 8.290 nan 0.000 0.459 225 A N 1.425 124.365 122.820 0.201 0.000 2.346 225 A HA 0.344 4.664 4.320 0.000 0.000 0.252 225 A C 0.899 178.527 177.584 0.073 0.000 1.089 225 A CA -0.087 52.029 52.037 0.131 0.000 0.797 225 A CB 0.033 19.128 19.000 0.158 0.000 1.047 225 A HN 0.936 nan 8.150 nan 0.000 0.494 226 T N -1.642 112.947 114.554 0.058 0.000 3.040 226 T HA 0.437 4.787 4.350 0.000 0.000 0.266 226 T C 0.842 175.560 174.700 0.029 0.000 1.005 226 T CA 0.435 62.556 62.100 0.034 0.000 0.906 226 T CB -0.143 68.744 68.868 0.031 0.000 1.082 226 T HN 0.990 nan 8.240 nan 0.000 0.531 227 G N 1.309 110.133 108.800 0.041 0.000 2.543 227 G HA2 0.654 4.614 3.960 0.000 0.000 0.267 227 G HA3 0.654 4.614 3.960 0.000 0.000 0.267 227 G C 0.038 174.953 174.900 0.025 0.000 1.406 227 G CA -0.517 44.608 45.100 0.042 0.000 1.048 227 G HN 0.603 nan 8.290 nan 0.000 0.548 228 A N -1.041 121.804 122.820 0.041 0.000 2.332 228 A HA 0.565 4.885 4.320 0.000 0.000 0.258 228 A C 0.016 177.619 177.584 0.032 0.000 1.087 228 A CA -0.349 51.709 52.037 0.034 0.000 0.802 228 A CB 0.238 19.269 19.000 0.051 0.000 1.042 228 A HN 0.393 nan 8.150 nan 0.000 0.489 229 I N 1.131 121.703 120.570 0.003 0.000 2.365 229 I HA 0.255 4.425 4.170 0.000 0.000 0.291 229 I C 0.398 176.627 176.117 0.187 0.000 1.004 229 I CA 0.213 61.507 61.300 -0.011 0.000 1.311 229 I CB 0.699 38.664 38.000 -0.059 0.000 1.401 229 I HN 0.503 nan 8.210 nan 0.000 0.491 230 T N 6.232 121.020 114.554 0.390 0.000 2.744 230 T HA 0.220 4.570 4.350 0.000 0.000 0.291 230 T C 0.371 175.220 174.700 0.249 0.000 0.957 230 T CA -0.305 61.949 62.100 0.256 0.000 1.002 230 T CB 0.101 69.076 68.868 0.179 0.000 0.919 230 T HN 0.535 nan 8.240 nan 0.000 0.468 231 N N 1.463 120.248 118.700 0.142 0.000 2.714 231 N HA -0.199 4.541 4.740 0.000 0.000 0.253 231 N C 1.046 176.653 175.510 0.162 0.000 1.024 231 N CA 0.705 53.805 53.050 0.084 0.000 0.726 231 N CB -1.166 37.311 38.487 -0.017 0.000 0.908 231 N HN 0.819 nan 8.380 nan 0.000 0.542 232 A N 0.232 123.183 122.820 0.218 0.000 1.933 232 A HA -0.174 4.146 4.320 0.000 0.000 0.218 232 A C 2.106 179.794 177.584 0.173 0.000 1.175 232 A CA 1.846 54.053 52.037 0.283 0.000 0.628 232 A CB -0.169 18.928 19.000 0.162 0.000 0.814 232 A HN 0.456 nan 8.150 nan 0.000 0.444 233 K N 0.425 120.860 120.400 0.059 0.000 2.148 233 K HA -0.111 4.209 4.320 0.000 0.000 0.204 233 K C 1.833 178.348 176.600 -0.141 0.000 1.050 233 K CA 1.474 57.724 56.287 -0.062 0.000 0.942 233 K CB -0.130 32.377 32.500 0.012 0.000 0.724 233 K HN 0.616 nan 8.250 nan 0.000 0.446 234 S N -0.681 114.949 115.700 -0.116 0.000 2.650 234 S HA 0.018 4.488 4.470 0.000 0.000 0.219 234 S C 1.175 175.598 174.600 -0.295 0.000 0.960 234 S CA -0.055 58.027 58.200 -0.195 0.000 0.925 234 S CB -0.306 62.763 63.200 -0.218 0.000 0.775 234 S HN 0.208 nan 8.310 nan 0.000 0.525 235 F N 1.227 121.108 119.950 -0.116 0.000 2.743 235 F HA 0.375 4.902 4.527 0.000 0.000 0.297 235 F C 1.322 177.065 175.800 -0.094 0.000 1.131 235 F CA -0.170 57.765 58.000 -0.108 0.000 1.426 235 F CB -0.053 38.877 39.000 -0.117 0.000 1.116 235 F HN 0.185 nan 8.300 nan 0.000 0.583 236 M N 1.924 121.460 119.600 -0.108 0.000 2.241 236 M HA 0.202 4.682 4.480 0.000 0.000 0.335 236 M C -2.327 173.941 176.300 -0.054 0.000 1.122 236 M CA -2.398 52.704 55.300 -0.330 0.000 1.164 236 M CB -0.231 31.746 32.600 -1.039 0.000 1.459 236 M HN -0.266 nan 8.290 nan 0.000 0.461 237 P HA 0.033 nan 4.420 nan 0.000 0.271 237 P C -0.187 177.274 177.300 0.267 0.000 1.226 237 P CA -0.090 62.966 63.100 -0.074 0.000 0.765 237 P CB 0.337 31.744 31.700 -0.488 0.000 0.835 238 S N 2.654 118.579 115.700 0.374 0.000 2.563 238 S HA 0.006 4.476 4.470 0.000 0.000 0.294 238 S C 1.603 176.350 174.600 0.246 0.000 1.279 238 S CA 0.376 58.726 58.200 0.250 0.000 1.069 238 S CB -0.327 62.935 63.200 0.103 0.000 0.828 238 S HN 0.593 nan 8.310 nan 0.000 0.497 239 T N 2.102 116.812 114.554 0.259 0.000 3.055 239 T HA -0.024 4.326 4.350 0.000 0.000 0.265 239 T C 1.643 176.395 174.700 0.085 0.000 1.111 239 T CA 1.164 63.386 62.100 0.204 0.000 1.118 239 T CB -0.518 68.507 68.868 0.262 0.000 0.909 239 T HN 0.623 nan 8.240 nan 0.000 0.501 240 T N 1.996 116.574 114.554 0.040 0.000 2.809 240 T HA 0.238 4.588 4.350 0.000 0.000 0.260 240 T C 2.479 177.107 174.700 -0.120 0.000 1.039 240 T CA 1.022 63.110 62.100 -0.020 0.000 1.141 240 T CB -0.616 68.244 68.868 -0.013 0.000 0.869 240 T HN 0.560 nan 8.240 nan 0.000 0.437 241 A N 0.536 123.199 122.820 -0.261 0.000 1.930 241 A HA 0.117 4.437 4.320 0.000 0.000 0.215 241 A C 0.354 177.489 177.584 -0.748 0.000 1.176 241 A CA 0.691 52.371 52.037 -0.595 0.000 0.632 241 A CB -0.392 18.048 19.000 -0.933 0.000 0.819 241 A HN 0.630 nan 8.150 nan 0.000 0.445 242 Y N 0.462 120.744 120.300 -0.030 0.000 2.749 242 Y HA 0.371 4.921 4.550 0.000 0.000 0.343 242 Y C -2.610 173.187 175.900 -0.171 0.000 1.015 242 Y CA -2.987 55.042 58.100 -0.119 0.000 1.270 242 Y CB 0.892 39.254 38.460 -0.165 0.000 1.097 242 Y HN 0.154 nan 8.280 nan 0.000 0.571 243 P HA 0.155 nan 4.420 nan 0.000 0.276 243 P C -0.772 176.441 177.300 -0.145 0.000 1.261 243 P CA -0.253 62.828 63.100 -0.031 0.000 0.800 243 P CB 1.244 32.949 31.700 0.010 0.000 1.066 244 F N 0.448 120.409 119.950 0.018 0.000 2.408 244 F HA 0.265 4.792 4.527 0.000 0.000 0.344 244 F C 1.277 177.082 175.800 0.009 0.000 1.112 244 F CA 0.049 58.055 58.000 0.009 0.000 1.096 244 F CB 0.259 39.258 39.000 -0.002 0.000 1.129 244 F HN 0.326 nan 8.300 nan 0.000 0.486 245 N N 1.632 120.440 118.700 0.179 0.000 2.721 245 N HA -0.277 4.463 4.740 0.000 0.000 0.249 245 N C -0.906 174.652 175.510 0.080 0.000 1.072 245 N CA 0.413 53.535 53.050 0.119 0.000 0.710 245 N CB -1.236 37.325 38.487 0.122 0.000 0.993 245 N HN 0.484 nan 8.380 nan 0.000 0.547 246 N N 0.873 119.609 118.700 0.060 0.000 2.546 246 N HA 0.240 4.980 4.740 0.000 0.000 0.238 246 N C 0.729 176.265 175.510 0.043 0.000 0.984 246 N CA -0.303 52.775 53.050 0.046 0.000 0.935 246 N CB 0.230 38.739 38.487 0.038 0.000 1.122 246 N HN 0.214 nan 8.380 nan 0.000 0.510 247 N N 0.691 119.418 118.700 0.044 0.000 2.188 247 N HA -0.166 4.574 4.740 0.000 0.000 0.184 247 N C 1.476 177.015 175.510 0.048 0.000 1.018 247 N CA 1.261 54.340 53.050 0.048 0.000 0.858 247 N CB 0.207 38.720 38.487 0.042 0.000 0.989 247 N HN 0.562 nan 8.380 nan 0.000 0.426 248 S N 1.050 116.774 115.700 0.039 0.000 2.423 248 S HA -0.024 4.446 4.470 0.000 0.000 0.231 248 S C 1.538 176.164 174.600 0.042 0.000 1.014 248 S CA 0.641 58.863 58.200 0.037 0.000 0.965 248 S CB -0.057 63.160 63.200 0.029 0.000 0.785 248 S HN 0.264 nan 8.310 nan 0.000 0.495 249 R N 0.526 121.051 120.500 0.041 0.000 2.468 249 R HA 0.333 4.673 4.340 0.000 0.000 0.280 249 R C 1.671 178.005 176.300 0.057 0.000 0.963 249 R CA 0.024 56.149 56.100 0.042 0.000 1.083 249 R CB 0.021 30.335 30.300 0.023 0.000 1.200 249 R HN 0.553 nan 8.270 nan 0.000 0.541 250 E N 2.057 122.303 120.200 0.077 0.000 2.160 250 E HA -0.199 4.151 4.350 0.000 0.000 0.195 250 E C 1.022 177.746 176.600 0.206 0.000 0.991 250 E CA 1.224 57.688 56.400 0.107 0.000 0.810 250 E CB 0.256 30.041 29.700 0.143 0.000 0.742 250 E HN 0.228 nan 8.360 nan 0.000 0.466 251 K N 0.238 120.771 120.400 0.221 0.000 2.209 251 K HA -0.152 4.168 4.320 0.000 0.000 0.204 251 K C 1.834 178.607 176.600 0.288 0.000 1.048 251 K CA 1.254 57.723 56.287 0.304 0.000 0.940 251 K CB -0.032 32.574 32.500 0.177 0.000 0.729 251 K HN 0.227 nan 8.250 nan 0.000 0.451 252 E N 0.642 120.942 120.200 0.167 0.000 2.347 252 E HA -0.066 4.285 4.350 0.000 0.000 0.196 252 E C 1.193 177.895 176.600 0.170 0.000 1.008 252 E CA 0.335 56.826 56.400 0.153 0.000 0.852 252 E CB 0.020 29.771 29.700 0.086 0.000 0.783 252 E HN 0.300 nan 8.360 nan 0.000 0.505 253 N N 0.132 118.832 118.700 -0.001 0.000 2.521 253 N HA -0.043 4.697 4.740 0.000 0.000 0.188 253 N C -0.497 174.725 175.510 -0.480 0.000 1.146 253 N CA 0.555 53.460 53.050 -0.242 0.000 0.893 253 N CB 0.293 38.494 38.487 -0.477 0.000 0.975 253 N HN 0.177 nan 8.380 nan 0.000 0.451 254 Y N 0.372 120.617 120.300 -0.092 0.000 2.360 254 Y HA 0.501 5.051 4.550 0.000 0.000 0.337 254 Y C 0.296 175.999 175.900 -0.329 0.000 1.039 254 Y CA -0.565 57.362 58.100 -0.289 0.000 1.109 254 Y CB 1.478 39.791 38.460 -0.246 0.000 1.201 254 Y HN -0.250 nan 8.280 nan 0.000 0.458 255 I N 3.364 123.698 120.570 -0.393 0.000 2.608 255 I HA 0.421 4.591 4.170 0.000 0.000 0.295 255 I C -1.264 174.534 176.117 -0.532 0.000 1.049 255 I CA -0.935 60.202 61.300 -0.272 0.000 1.063 255 I CB 1.909 39.821 38.000 -0.148 0.000 1.248 255 I HN 0.523 nan 8.210 nan 0.000 0.424 256 Y N 2.568 122.897 120.300 0.048 0.000 2.576 256 Y HA 0.872 5.423 4.550 0.000 0.000 0.346 256 Y C 0.511 176.427 175.900 0.025 0.000 1.018 256 Y CA -0.669 57.408 58.100 -0.039 0.000 1.050 256 Y CB 2.341 40.774 38.460 -0.044 0.000 1.280 256 Y HN 0.644 nan 8.280 nan 0.000 0.474 257 G N -0.365 108.419 108.800 -0.027 0.000 2.428 257 G HA2 0.557 4.517 3.960 0.000 0.000 0.305 257 G HA3 0.557 4.517 3.960 0.000 0.000 0.305 257 G C -1.643 173.103 174.900 -0.257 0.000 1.260 257 G CA -0.811 44.257 45.100 -0.053 0.000 0.853 257 G HN 0.467 nan 8.290 nan 0.000 0.480 258 T N -0.611 113.850 114.554 -0.155 0.000 2.916 258 T HA 0.631 4.981 4.350 0.000 0.000 0.305 258 T C -0.300 174.390 174.700 -0.017 0.000 1.119 258 T CA 0.062 62.079 62.100 -0.138 0.000 1.008 258 T CB 1.004 69.826 68.868 -0.078 0.000 1.129 258 T HN 1.579 nan 8.240 nan 0.000 0.480 259 C N 1.168 120.450 119.300 -0.030 0.000 3.161 259 C HA 0.941 5.402 4.460 0.000 0.000 0.330 259 C C -1.141 173.830 174.990 -0.033 0.000 1.396 259 C CA -0.818 58.298 59.018 0.163 0.000 1.536 259 C CB 0.641 28.577 27.740 0.326 0.000 1.978 259 C HN 0.989 nan 8.230 nan 0.000 0.454 260 H N -1.257 117.926 119.070 0.189 0.000 2.768 260 H HA 0.577 5.133 4.556 0.000 0.000 0.371 260 H C -1.504 173.962 175.328 0.231 0.000 1.151 260 H CA -0.089 56.062 56.048 0.172 0.000 1.165 260 H CB 1.398 31.219 29.762 0.099 0.000 1.722 260 H HN 0.805 nan 8.280 nan 0.000 0.543 261 Y N 1.305 121.747 120.300 0.238 0.000 2.328 261 Y HA 0.350 4.900 4.550 0.000 0.000 0.337 261 Y C -0.469 175.513 175.900 0.135 0.000 1.008 261 Y CA -0.700 57.485 58.100 0.142 0.000 1.129 261 Y CB 1.107 39.577 38.460 0.016 0.000 1.185 261 Y HN 0.601 nan 8.280 nan 0.000 0.476 262 T N 7.135 121.353 114.554 -0.559 0.000 2.723 262 T HA 0.613 4.963 4.350 0.000 0.000 0.297 262 T C 0.209 174.340 174.700 -0.949 0.000 0.925 262 T CA -0.272 61.527 62.100 -0.501 0.000 1.030 262 T CB 0.148 68.873 68.868 -0.239 0.000 0.905 262 T HN 0.829 nan 8.240 nan 0.000 0.502 263 A N 2.823 125.278 122.820 -0.608 0.000 2.280 263 A HA 0.507 4.827 4.320 0.000 0.000 0.268 263 A C 1.803 179.217 177.584 -0.283 0.000 1.111 263 A CA -0.201 51.594 52.037 -0.403 0.000 0.814 263 A CB 0.067 19.019 19.000 -0.080 0.000 1.093 263 A HN 0.855 nan 8.150 nan 0.000 0.498 264 S N -0.047 115.542 115.700 -0.185 0.000 2.399 264 S HA -0.172 4.298 4.470 0.000 0.000 0.231 264 S C 0.939 175.249 174.600 -0.482 0.000 1.022 264 S CA 1.461 59.514 58.200 -0.245 0.000 0.983 264 S CB -0.491 62.631 63.200 -0.130 0.000 0.803 264 S HN 0.832 nan 8.310 nan 0.000 0.480 265 D N 0.825 121.018 120.400 -0.345 0.000 2.324 265 D HA -0.090 4.550 4.640 0.000 0.000 0.235 265 D C 0.268 176.399 176.300 -0.282 0.000 1.095 265 D CA 0.263 54.063 54.000 -0.333 0.000 0.871 265 D CB -1.009 39.724 40.800 -0.111 0.000 0.906 265 D HN 0.601 nan 8.370 nan 0.000 0.522 266 H N -1.361 117.679 119.070 -0.049 0.000 3.237 266 H HA -0.159 4.397 4.556 0.000 0.000 0.231 266 H C 0.105 175.405 175.328 -0.048 0.000 1.148 266 H CA 1.145 57.160 56.048 -0.055 0.000 1.155 266 H CB -2.809 26.930 29.762 -0.038 0.000 1.210 266 H HN 0.513 nan 8.280 nan 0.000 0.317 267 T N -1.853 112.713 114.554 0.020 0.000 2.922 267 T HA 0.757 5.107 4.350 0.000 0.000 0.285 267 T C 0.640 175.357 174.700 0.029 0.000 1.005 267 T CA -0.279 61.842 62.100 0.034 0.000 1.061 267 T CB 2.624 71.522 68.868 0.051 0.000 1.007 267 T HN 0.540 nan 8.240 nan 0.000 0.502 268 A N 2.372 125.224 122.820 0.053 0.000 2.269 268 A HA 0.571 4.891 4.320 0.000 0.000 0.302 268 A C -0.654 177.080 177.584 0.250 0.000 1.266 268 A CA -0.766 51.334 52.037 0.105 0.000 0.894 268 A CB -0.423 18.562 19.000 -0.024 0.000 1.147 268 A HN 0.848 nan 8.150 nan 0.000 0.537 269 F N 6.708 126.736 119.950 0.131 0.000 2.391 269 F HA 0.503 5.030 4.527 0.000 0.000 0.359 269 F C -2.097 173.724 175.800 0.034 0.000 1.122 269 F CA -2.505 55.539 58.000 0.074 0.000 1.120 269 F CB 1.519 40.535 39.000 0.027 0.000 1.142 269 F HN 0.358 nan 8.300 nan 0.000 0.483 270 P HA 0.220 nan 4.420 nan 0.000 0.276 270 P C -0.787 176.204 177.300 -0.515 0.000 1.235 270 P CA 0.195 62.909 63.100 -0.642 0.000 0.772 270 P CB 1.379 32.797 31.700 -0.470 0.000 0.871 271 I N 2.907 123.333 120.570 -0.241 0.000 2.436 271 I HA 0.256 4.426 4.170 0.000 0.000 0.289 271 I C 0.172 176.289 176.117 -0.000 0.000 1.010 271 I CA -0.825 60.524 61.300 0.082 0.000 1.098 271 I CB 1.855 40.064 38.000 0.349 0.000 1.266 271 I HN 0.113 nan 8.210 nan 0.000 0.434 272 D N 7.113 127.524 120.400 0.018 0.000 2.345 272 D HA 0.455 5.095 4.640 0.000 0.000 0.247 272 D C -0.247 175.941 176.300 -0.186 0.000 1.108 272 D CA 0.288 54.235 54.000 -0.088 0.000 0.894 272 D CB 1.913 42.678 40.800 -0.059 0.000 1.203 272 D HN 0.273 nan 8.370 nan 0.000 0.430 273 I N 0.845 121.204 120.570 -0.352 0.000 2.465 273 I HA 0.167 4.337 4.170 0.000 0.000 0.291 273 I C -0.112 175.727 176.117 -0.463 0.000 1.014 273 I CA -0.607 60.325 61.300 -0.613 0.000 1.093 273 I CB 1.989 39.333 38.000 -1.094 0.000 1.267 273 I HN 0.105 nan 8.210 nan 0.000 0.431 274 S N 5.632 121.071 115.700 -0.436 0.000 2.552 274 S HA 0.649 5.119 4.470 0.000 0.000 0.314 274 S C -0.888 173.434 174.600 -0.462 0.000 1.099 274 S CA -0.478 57.503 58.200 -0.365 0.000 1.070 274 S CB 1.170 64.273 63.200 -0.162 0.000 0.998 274 S HN 0.304 nan 8.310 nan 0.000 0.474 275 V N 6.475 126.071 119.914 -0.531 0.000 2.435 275 V HA 0.547 4.667 4.120 0.000 0.000 0.290 275 V C 0.021 175.853 176.094 -0.437 0.000 1.030 275 V CA -0.633 61.350 62.300 -0.528 0.000 0.881 275 V CB 1.542 32.907 31.823 -0.764 0.000 0.983 275 V HN 0.950 nan 8.190 nan 0.000 0.445 276 M N 5.777 125.151 119.600 -0.376 0.000 2.243 276 M HA 0.592 5.072 4.480 0.000 0.000 0.324 276 M C -1.588 174.456 176.300 -0.427 0.000 1.031 276 M CA -0.528 54.503 55.300 -0.449 0.000 0.949 276 M CB 1.340 33.705 32.600 -0.390 0.000 1.615 276 M HN 0.524 nan 8.290 nan 0.000 0.430 277 L N 5.726 126.648 121.223 -0.502 0.000 2.295 277 L HA 0.466 4.806 4.340 0.000 0.000 0.285 277 L C 0.521 177.134 176.870 -0.428 0.000 1.035 277 L CA -0.729 53.817 54.840 -0.489 0.000 0.806 277 L CB 1.073 42.660 42.059 -0.787 0.000 1.214 277 L HN 0.926 nan 8.230 nan 0.000 0.426 278 N N 1.874 120.346 118.700 -0.380 0.000 1.347 278 N HA -0.384 4.356 4.740 0.000 0.000 0.141 278 N C 1.023 176.093 175.510 -0.732 0.000 0.677 278 N CA 1.503 54.103 53.050 -0.749 0.000 1.016 278 N CB -0.635 37.210 38.487 -1.070 0.000 1.268 278 N HN 0.834 nan 8.380 nan 0.000 0.487 279 Q N 0.227 119.501 119.800 -0.876 0.000 3.147 279 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 279 Q C -0.361 175.605 176.000 -0.056 0.000 2.797 279 Q CA 2.690 58.266 55.803 -0.378 0.000 0.245 279 Q CB -0.745 27.815 28.738 -0.296 0.000 0.196 279 Q HN 0.924 nan 8.270 nan 0.000 0.449 280 R N -0.353 120.215 120.500 0.113 0.000 2.651 280 R HA 0.876 5.216 4.340 0.000 0.000 0.278 280 R C -1.121 175.436 176.300 0.429 0.000 1.010 280 R CA -0.175 56.113 56.100 0.312 0.000 0.896 280 R CB 2.168 32.563 30.300 0.158 0.000 1.211 280 R HN 0.417 nan 8.270 nan 0.000 0.456 281 A N 3.075 126.074 122.820 0.299 0.000 2.511 281 A HA 0.555 4.875 4.320 0.000 0.000 0.292 281 A C 0.078 177.657 177.584 -0.008 0.000 1.045 281 A CA -0.039 52.082 52.037 0.140 0.000 0.870 281 A CB 0.178 19.248 19.000 0.117 0.000 1.361 281 A HN 1.704 nan 8.150 nan 0.000 0.396 282 I N -0.820 119.727 120.570 -0.039 0.000 3.133 282 I HA -0.120 4.050 4.170 0.000 0.000 0.242 282 I C -0.470 175.558 176.117 -0.149 0.000 0.430 282 I CA 1.741 62.991 61.300 -0.084 0.000 0.910 282 I CB -1.369 36.572 38.000 -0.098 0.000 4.013 282 I HN 0.942 nan 8.210 nan 0.000 1.112 283 R N 0.018 120.422 120.500 -0.160 0.000 2.664 283 R HA 0.803 5.143 4.340 0.000 0.000 0.266 283 R C 0.690 176.908 176.300 -0.138 0.000 1.046 283 R CA -0.063 55.948 56.100 -0.150 0.000 0.885 283 R CB 1.544 31.734 30.300 -0.183 0.000 1.254 283 R HN 0.305 nan 8.270 nan 0.000 0.465 284 A N 1.099 123.852 122.820 -0.112 0.000 1.930 284 A HA -0.169 4.151 4.320 0.000 0.000 0.217 284 A C 1.269 178.786 177.584 -0.111 0.000 1.175 284 A CA 1.997 53.969 52.037 -0.109 0.000 0.627 284 A CB -0.348 18.604 19.000 -0.080 0.000 0.815 284 A HN 0.836 nan 8.150 nan 0.000 0.443 285 D N -0.753 119.594 120.400 -0.088 0.000 2.347 285 D HA -0.027 4.613 4.640 0.000 0.000 0.213 285 D C 0.020 176.290 176.300 -0.049 0.000 0.985 285 D CA 0.737 54.701 54.000 -0.059 0.000 0.879 285 D CB -0.889 39.890 40.800 -0.034 0.000 0.919 285 D HN 0.188 nan 8.370 nan 0.000 0.526 286 T N 0.679 115.187 114.554 -0.076 0.000 2.738 286 T HA 0.221 4.571 4.350 0.000 0.000 0.293 286 T C 0.835 175.455 174.700 -0.134 0.000 0.913 286 T CA -0.176 61.913 62.100 -0.018 0.000 1.103 286 T CB 1.277 70.146 68.868 0.001 0.000 0.880 286 T HN -0.024 nan 8.240 nan 0.000 0.526 287 S N 2.354 117.994 115.700 -0.100 0.000 2.505 287 S HA 0.237 4.707 4.470 0.000 0.000 0.216 287 S C -0.310 173.962 174.600 -0.547 0.000 1.018 287 S CA 0.014 57.952 58.200 -0.436 0.000 0.911 287 S CB 0.264 63.179 63.200 -0.475 0.000 0.818 287 S HN 0.707 nan 8.310 nan 0.000 0.497 288 Y N -0.301 120.232 120.300 0.388 0.000 2.534 288 Y HA 0.549 5.100 4.550 0.000 0.000 0.345 288 Y C -0.591 175.623 175.900 0.522 0.000 1.031 288 Y CA -1.292 57.095 58.100 0.479 0.000 1.022 288 Y CB 1.254 39.886 38.460 0.287 0.000 1.292 288 Y HN -0.070 nan 8.280 nan 0.000 0.459 289 C N 3.419 123.019 119.300 0.501 0.000 2.609 289 C HA 0.733 5.193 4.460 0.000 0.000 0.313 289 C C -0.551 174.468 174.990 0.048 0.000 1.175 289 C CA -1.003 58.162 59.018 0.245 0.000 1.434 289 C CB 0.753 28.613 27.740 0.199 0.000 2.005 289 C HN 0.664 nan 8.230 nan 0.000 0.471 290 I N 2.670 123.244 120.570 0.007 0.000 2.439 290 I HA 0.446 4.616 4.170 0.000 0.000 0.283 290 I C -0.259 175.766 176.117 -0.153 0.000 1.023 290 I CA -0.369 60.894 61.300 -0.061 0.000 1.100 290 I CB 1.010 39.074 38.000 0.106 0.000 1.238 290 I HN 0.563 nan 8.210 nan 0.000 0.445 291 R N 7.048 127.425 120.500 -0.205 0.000 2.288 291 R HA 0.632 4.972 4.340 0.000 0.000 0.326 291 R C -0.958 175.205 176.300 -0.227 0.000 0.959 291 R CA -0.624 55.358 56.100 -0.198 0.000 0.834 291 R CB 1.907 32.104 30.300 -0.173 0.000 1.157 291 R HN 0.550 nan 8.270 nan 0.000 0.470 292 I N 2.493 122.940 120.570 -0.207 0.000 2.330 292 I HA 0.239 4.409 4.170 0.000 0.000 0.289 292 I C -0.112 175.752 176.117 -0.421 0.000 1.001 292 I CA -0.421 60.633 61.300 -0.412 0.000 1.193 292 I CB 2.066 39.791 38.000 -0.457 0.000 1.345 292 I HN 0.383 nan 8.210 nan 0.000 0.461 293 T N 5.310 119.574 114.554 -0.483 0.000 2.770 293 T HA 0.348 4.698 4.350 0.000 0.000 0.283 293 T C -0.597 173.796 174.700 -0.512 0.000 0.988 293 T CA -0.441 61.460 62.100 -0.332 0.000 0.957 293 T CB 0.728 69.472 68.868 -0.206 0.000 0.930 293 T HN 0.344 nan 8.240 nan 0.000 0.443 294 W N 2.991 124.002 121.300 -0.482 0.000 2.417 294 W HA 0.565 5.225 4.660 0.000 0.000 0.317 294 W C 0.557 176.697 176.519 -0.631 0.000 1.121 294 W CA -0.694 56.306 57.345 -0.576 0.000 1.208 294 W CB 1.373 30.322 29.460 -0.851 0.000 1.253 294 W HN 0.722 nan 8.180 nan 0.000 0.533 295 S N 2.248 117.878 115.700 -0.117 0.000 2.565 295 S HA 0.738 5.208 4.470 0.000 0.000 0.269 295 S C -1.632 173.048 174.600 0.133 0.000 1.153 295 S CA -0.930 57.168 58.200 -0.170 0.000 0.835 295 S CB 1.752 64.844 63.200 -0.180 0.000 1.122 295 S HN 0.539 nan 8.310 nan 0.000 0.462 296 W N 0.346 121.668 121.300 0.038 0.000 3.213 296 W HA 0.784 5.444 4.660 0.000 0.000 0.318 296 W C -1.924 174.646 176.519 0.084 0.000 1.248 296 W CA -0.715 56.678 57.345 0.081 0.000 1.187 296 W CB 0.928 30.543 29.460 0.258 0.000 1.403 296 W HN 0.601 nan 8.180 nan 0.000 0.556 297 N N 2.607 121.485 118.700 0.296 0.000 2.577 297 N HA 0.356 5.096 4.740 0.000 0.000 0.275 297 N C -1.143 174.503 175.510 0.226 0.000 1.091 297 N CA -0.327 52.843 53.050 0.201 0.000 0.843 297 N CB 2.138 40.670 38.487 0.074 0.000 1.295 297 N HN 0.633 nan 8.380 nan 0.000 0.530 298 T N -2.967 111.773 114.554 0.310 0.000 2.907 298 T HA 0.541 4.891 4.350 0.000 0.000 0.290 298 T C 1.135 175.948 174.700 0.188 0.000 1.066 298 T CA -0.701 61.547 62.100 0.247 0.000 1.012 298 T CB 1.865 70.948 68.868 0.359 0.000 1.184 298 T HN 0.204 nan 8.240 nan 0.000 0.522 299 G N -0.609 108.274 108.800 0.138 0.000 2.551 299 G HA2 0.212 4.172 3.960 0.000 0.000 0.216 299 G HA3 0.212 4.172 3.960 0.000 0.000 0.216 299 G C -0.102 174.858 174.900 0.101 0.000 1.137 299 G CA 0.246 45.406 45.100 0.101 0.000 0.798 299 G HN 0.794 nan 8.290 nan 0.000 0.536 300 D N -0.610 119.868 120.400 0.130 0.000 2.863 300 D HA 0.578 5.218 4.640 0.000 0.000 0.245 300 D C -0.027 176.337 176.300 0.107 0.000 1.211 300 D CA -0.444 53.615 54.000 0.098 0.000 0.888 300 D CB 1.589 42.436 40.800 0.077 0.000 1.483 300 D HN 0.199 nan 8.370 nan 0.000 0.533 301 A N 4.303 127.142 122.820 0.031 0.000 2.425 301 A HA 0.393 4.713 4.320 0.000 0.000 0.242 301 A C -1.407 176.024 177.584 -0.255 0.000 1.077 301 A CA -0.673 51.313 52.037 -0.084 0.000 0.781 301 A CB 0.129 19.091 19.000 -0.064 0.000 1.020 301 A HN 0.572 nan 8.150 nan 0.000 0.494 302 P HA -0.096 nan 4.420 nan 0.000 0.216 302 P C 0.218 177.383 177.300 -0.224 0.000 1.153 302 P CA 1.416 64.145 63.100 -0.618 0.000 0.858 302 P CB 0.207 31.270 31.700 -1.062 0.000 0.789 303 E N -1.751 118.316 120.200 -0.222 0.000 2.410 303 E HA 0.563 4.913 4.350 0.000 0.000 0.269 303 E C 0.086 176.613 176.600 -0.122 0.000 0.937 303 E CA -0.787 55.541 56.400 -0.121 0.000 0.793 303 E CB 1.485 31.127 29.700 -0.098 0.000 1.314 303 E HN -0.082 nan 8.360 nan 0.000 0.447 304 G N -0.301 108.444 108.800 -0.092 0.000 2.521 304 G HA2 0.199 4.159 3.960 0.000 0.000 0.323 304 G HA3 0.199 4.159 3.960 0.000 0.000 0.323 304 G C 0.445 175.287 174.900 -0.097 0.000 1.211 304 G CA -0.203 44.839 45.100 -0.096 0.000 0.979 304 G HN 0.346 nan 8.290 nan 0.000 0.490 305 Q N -1.121 118.618 119.800 -0.101 0.000 2.135 305 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 305 Q C 2.729 178.695 176.000 -0.055 0.000 0.981 305 Q CA 2.145 57.895 55.803 -0.087 0.000 0.856 305 Q CB -0.141 28.548 28.738 -0.082 0.000 0.902 305 Q HN 0.727 nan 8.270 nan 0.000 0.425 306 T N -2.789 111.736 114.554 -0.047 0.000 3.054 306 T HA -0.007 4.343 4.350 0.000 0.000 0.259 306 T C 1.923 176.606 174.700 -0.029 0.000 1.092 306 T CA 0.883 62.963 62.100 -0.033 0.000 1.121 306 T CB 0.006 68.858 68.868 -0.028 0.000 0.912 306 T HN 0.244 nan 8.240 nan 0.000 0.489 307 S N 1.197 116.876 115.700 -0.036 0.000 2.503 307 S HA 0.537 5.007 4.470 0.000 0.000 0.217 307 S C 1.162 175.751 174.600 -0.019 0.000 0.999 307 S CA -0.096 58.086 58.200 -0.030 0.000 0.914 307 S CB -0.477 62.700 63.200 -0.039 0.000 0.782 307 S HN 0.751 nan 8.310 nan 0.000 0.520 308 A N 1.865 124.669 122.820 -0.027 0.000 2.498 308 A HA 0.516 4.836 4.320 0.000 0.000 0.239 308 A C 1.177 178.766 177.584 0.009 0.000 1.068 308 A CA 0.354 52.381 52.037 -0.016 0.000 0.766 308 A CB 0.158 19.130 19.000 -0.048 0.000 1.003 308 A HN 0.655 nan 8.150 nan 0.000 0.497 309 T N -1.074 113.504 114.554 0.040 0.000 3.426 309 T HA 0.374 4.725 4.350 0.000 0.000 0.195 309 T C 0.398 175.135 174.700 0.061 0.000 0.963 309 T CA 0.724 62.851 62.100 0.046 0.000 1.154 309 T CB 0.108 69.007 68.868 0.051 0.000 1.377 309 T HN 0.579 nan 8.240 nan 0.000 0.342 310 T N 2.866 117.482 114.554 0.102 0.000 2.848 310 T HA 0.642 4.992 4.350 0.000 0.000 0.285 310 T C -1.428 173.377 174.700 0.176 0.000 0.995 310 T CA -0.545 61.626 62.100 0.118 0.000 0.970 310 T CB 1.850 70.785 68.868 0.112 0.000 0.976 310 T HN 0.435 nan 8.240 nan 0.000 0.441 311 L N 5.511 126.808 121.223 0.123 0.000 2.363 311 L HA 0.513 4.853 4.340 0.000 0.000 0.286 311 L C -0.900 176.112 176.870 0.235 0.000 1.106 311 L CA -0.037 54.849 54.840 0.077 0.000 0.859 311 L CB -0.377 41.587 42.059 -0.158 0.000 1.223 311 L HN 0.425 nan 8.230 nan 0.000 0.446 312 V N 3.971 124.085 119.914 0.335 0.000 2.495 312 V HA 0.559 4.679 4.120 0.000 0.000 0.298 312 V C 0.312 176.612 176.094 0.344 0.000 1.031 312 V CA -0.462 62.019 62.300 0.301 0.000 0.871 312 V CB 1.988 33.955 31.823 0.240 0.000 0.988 312 V HN 0.827 nan 8.190 nan 0.000 0.432 313 T N 0.983 115.717 114.554 0.299 0.000 2.867 313 T HA 0.554 4.904 4.350 0.000 0.000 0.282 313 T C 0.229 175.094 174.700 0.275 0.000 1.000 313 T CA -0.436 61.853 62.100 0.315 0.000 1.042 313 T CB 1.461 70.501 68.868 0.287 0.000 0.973 313 T HN 0.831 nan 8.240 nan 0.000 0.465 314 S N 2.656 118.499 115.700 0.238 0.000 2.585 314 S HA 0.369 4.839 4.470 0.000 0.000 0.273 314 S C -2.639 172.033 174.600 0.121 0.000 1.339 314 S CA -1.129 57.141 58.200 0.116 0.000 1.028 314 S CB -0.439 62.860 63.200 0.165 0.000 0.906 314 S HN 0.620 nan 8.310 nan 0.000 0.528 315 P HA 0.201 nan 4.420 nan 0.000 0.265 315 P C -0.988 176.385 177.300 0.121 0.000 1.193 315 P CA -0.054 62.935 63.100 -0.184 0.000 0.765 315 P CB 0.029 31.401 31.700 -0.547 0.000 0.823 316 F N 3.357 123.339 119.950 0.054 0.000 2.444 316 F HA 0.463 4.990 4.527 0.000 0.000 0.342 316 F C -0.489 175.418 175.800 0.178 0.000 1.121 316 F CA -0.287 57.811 58.000 0.163 0.000 0.997 316 F CB 1.093 40.226 39.000 0.222 0.000 1.130 316 F HN 0.079 nan 8.300 nan 0.000 0.454 317 T N 8.092 122.387 114.554 -0.431 0.000 2.779 317 T HA 0.584 4.934 4.350 0.000 0.000 0.280 317 T C -0.912 173.437 174.700 -0.585 0.000 0.987 317 T CA -0.208 61.674 62.100 -0.363 0.000 0.966 317 T CB 0.488 69.356 68.868 -0.001 0.000 0.933 317 T HN 0.461 nan 8.240 nan 0.000 0.442 318 F N 0.776 120.372 119.950 -0.589 0.000 2.640 318 F HA 0.851 5.378 4.527 0.000 0.000 0.324 318 F C -1.571 174.110 175.800 -0.199 0.000 1.077 318 F CA -1.682 56.144 58.000 -0.291 0.000 0.965 318 F CB 1.264 40.134 39.000 -0.217 0.000 1.351 318 F HN 0.399 nan 8.300 nan 0.000 0.487 319 Y N 0.554 120.901 120.300 0.078 0.000 2.499 319 Y HA 0.615 5.165 4.550 0.000 0.000 0.347 319 Y C -1.030 174.975 175.900 0.175 0.000 0.987 319 Y CA -0.983 57.093 58.100 -0.041 0.000 1.044 319 Y CB 2.240 40.690 38.460 -0.017 0.000 1.245 319 Y HN 0.691 nan 8.280 nan 0.000 0.461 320 Y N -0.720 119.701 120.300 0.201 0.000 2.581 320 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 320 Y C -1.455 174.605 175.900 0.267 0.000 1.108 320 Y CA -2.126 56.129 58.100 0.259 0.000 1.033 320 Y CB 0.589 39.093 38.460 0.075 0.000 1.318 320 Y HN 0.449 nan 8.280 nan 0.000 0.459 321 I N 4.933 125.871 120.570 0.613 0.000 2.533 321 I HA 0.213 4.383 4.170 0.000 0.000 0.284 321 I C 0.544 176.912 176.117 0.418 0.000 1.109 321 I CA -0.228 61.276 61.300 0.340 0.000 1.412 321 I CB 0.445 38.533 38.000 0.147 0.000 1.396 321 I HN 0.706 nan 8.210 nan 0.000 0.543 322 R N 4.911 125.539 120.500 0.214 0.000 2.500 322 R HA 0.374 4.715 4.340 0.000 0.000 0.275 322 R C -0.272 176.090 176.300 0.104 0.000 1.051 322 R CA -0.753 55.458 56.100 0.185 0.000 1.088 322 R CB 1.080 31.389 30.300 0.015 0.000 1.063 322 R HN 0.460 nan 8.270 nan 0.000 0.511 323 E N 1.231 121.475 120.200 0.072 0.000 2.422 323 E HA -0.003 4.347 4.350 0.000 0.000 0.260 323 E C -0.719 175.882 176.600 0.002 0.000 1.108 323 E CA 0.058 56.486 56.400 0.046 0.000 0.943 323 E CB 0.617 30.308 29.700 -0.014 0.000 0.961 323 E HN 0.470 nan 8.360 nan 0.000 0.443 324 D N 1.993 122.408 120.400 0.025 0.000 2.354 324 D HA 0.116 4.756 4.640 0.000 0.000 0.247 324 D C -0.226 176.075 176.300 0.002 0.000 1.138 324 D CA -0.125 53.877 54.000 0.004 0.000 0.958 324 D CB 0.483 41.294 40.800 0.018 0.000 1.144 324 D HN 0.435 nan 8.370 nan 0.000 0.458 325 D N 0.000 120.393 120.400 -0.011 0.000 6.856 325 D HA 0.000 4.640 4.640 0.000 0.000 0.175 325 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 325 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683