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_B 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 0.000 176.243 176.300 -0.095 0.000 2.045 128 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 128 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 129 D N 2.067 122.414 120.400 -0.088 0.000 2.219 129 D HA -0.100 4.540 4.640 0.001 0.000 0.205 129 D C 1.306 177.529 176.300 -0.128 0.000 0.970 129 D CA 0.916 54.856 54.000 -0.100 0.000 0.851 129 D CB 0.306 41.053 40.800 -0.089 0.000 0.943 129 D HN 0.321 nan 8.370 nan 0.000 0.488 130 N N 0.398 119.018 118.700 -0.133 0.000 2.192 130 N HA -0.156 4.584 4.740 0.001 0.000 0.188 130 N C 1.930 177.311 175.510 -0.216 0.000 1.013 130 N CA 1.078 54.035 53.050 -0.155 0.000 0.863 130 N CB -0.394 38.032 38.487 -0.103 0.000 0.990 130 N HN 0.584 nan 8.380 nan 0.000 0.430 131 I N -2.363 118.015 120.570 -0.321 0.000 3.291 131 I HA 0.075 4.245 4.170 0.001 0.000 0.279 131 I C 0.740 176.778 176.117 -0.132 0.000 1.294 131 I CA 0.727 61.643 61.300 -0.641 0.000 1.428 131 I CB -0.109 37.534 38.000 -0.595 0.000 1.070 131 I HN -0.167 nan 8.210 nan 0.000 0.478 132 N N 1.321 119.993 118.700 -0.047 0.000 2.467 132 N HA 0.051 4.791 4.740 0.001 0.000 0.184 132 N C 0.003 175.640 175.510 0.211 0.000 1.106 132 N CA 0.455 53.535 53.050 0.050 0.000 0.892 132 N CB 0.218 38.669 38.487 -0.059 0.000 0.969 132 N HN 0.369 nan 8.380 nan 0.000 0.454 133 T N 1.138 115.768 114.554 0.126 0.000 2.797 133 T HA 0.438 4.788 4.350 0.001 0.000 0.279 133 T C -0.691 173.971 174.700 -0.063 0.000 0.991 133 T CA -0.467 61.623 62.100 -0.017 0.000 0.979 133 T CB 2.009 70.642 68.868 -0.391 0.000 0.943 133 T HN -0.131 nan 8.240 nan 0.000 0.444 134 L N 6.060 127.093 121.223 -0.316 0.000 2.343 134 L HA 0.803 5.144 4.340 0.001 0.000 0.278 134 L C -1.498 175.351 176.870 -0.036 0.000 0.996 134 L CA -0.288 54.262 54.840 -0.483 0.000 0.831 134 L CB 0.735 42.008 42.059 -1.310 0.000 1.232 134 L HN 0.790 nan 8.230 nan 0.000 0.413 135 W N 2.799 124.010 121.300 -0.148 0.000 2.961 135 W HA 0.509 5.169 4.660 0.001 0.000 0.368 135 W C 0.018 176.514 176.519 -0.038 0.000 1.213 135 W CA -0.431 56.882 57.345 -0.053 0.000 1.173 135 W CB 0.325 29.782 29.460 -0.006 0.000 1.487 135 W HN 0.475 nan 8.180 nan 0.000 0.585 136 T N -0.641 113.856 114.554 -0.095 0.000 3.100 136 T HA 0.445 4.796 4.350 0.001 0.000 0.253 136 T C 0.989 175.343 174.700 -0.576 0.000 1.118 136 T CA 0.879 62.822 62.100 -0.261 0.000 1.058 136 T CB -0.643 68.114 68.868 -0.185 0.000 0.953 136 T HN 1.949 nan 8.240 nan 0.000 0.515 137 G N 0.648 108.626 108.800 -1.370 0.000 2.781 137 G HA2 -0.046 3.914 3.960 0.001 0.000 0.683 137 G HA3 -0.046 3.914 3.960 0.001 0.000 0.683 137 G C -0.723 173.570 174.900 -1.011 0.000 1.390 137 G CA -0.627 43.578 45.100 -1.491 0.000 0.850 137 G HN 0.624 nan 8.290 nan 0.000 0.557 138 V N 1.265 120.746 119.914 -0.723 0.000 2.465 138 V HA 0.497 4.618 4.120 0.001 0.000 0.279 138 V C 1.011 176.999 176.094 -0.177 0.000 1.045 138 V CA 0.581 62.690 62.300 -0.318 0.000 0.938 138 V CB 1.301 33.051 31.823 -0.122 0.000 0.986 138 V HN 1.658 nan 8.190 nan 0.000 0.467 139 N N 4.034 122.673 118.700 -0.102 0.000 2.652 139 N HA -0.138 4.603 4.740 0.001 0.000 0.281 139 N C -2.497 172.962 175.510 -0.085 0.000 1.084 139 N CA 0.016 53.031 53.050 -0.060 0.000 0.775 139 N CB -0.547 37.941 38.487 0.001 0.000 0.923 139 N HN 0.486 nan 8.380 nan 0.000 0.558 140 P HA 0.024 nan 4.420 nan 0.000 0.266 140 P C 0.947 178.203 177.300 -0.072 0.000 1.195 140 P CA -0.134 62.901 63.100 -0.107 0.000 0.768 140 P CB 0.537 32.162 31.700 -0.124 0.000 0.838 141 T N 0.242 114.761 114.554 -0.059 0.000 2.684 141 T HA -0.098 4.253 4.350 0.001 0.000 0.267 141 T C 0.667 175.341 174.700 -0.043 0.000 1.036 141 T CA 1.449 63.524 62.100 -0.041 0.000 1.148 141 T CB -0.206 68.642 68.868 -0.034 0.000 0.863 141 T HN 0.477 nan 8.240 nan 0.000 0.436 142 E N 0.519 120.688 120.200 -0.052 0.000 2.222 142 E HA 0.627 4.978 4.350 0.001 0.000 0.267 142 E C -0.385 176.172 176.600 -0.072 0.000 0.963 142 E CA -0.746 55.622 56.400 -0.054 0.000 0.837 142 E CB 1.193 30.863 29.700 -0.049 0.000 1.183 142 E HN 0.285 nan 8.360 nan 0.000 0.403 143 A N 2.313 125.086 122.820 -0.078 0.000 2.567 143 A HA -0.027 4.294 4.320 0.001 0.000 0.240 143 A C 0.783 178.305 177.584 -0.105 0.000 1.053 143 A CA 0.048 52.022 52.037 -0.105 0.000 0.755 143 A CB -0.351 18.579 19.000 -0.117 0.000 0.978 143 A HN 0.634 nan 8.150 nan 0.000 0.507 144 N N 0.690 119.319 118.700 -0.119 0.000 2.184 144 N HA 0.099 4.840 4.740 0.001 0.000 0.206 144 N C -0.311 175.134 175.510 -0.109 0.000 1.151 144 N CA 0.249 53.235 53.050 -0.105 0.000 0.878 144 N CB 0.042 38.465 38.487 -0.106 0.000 1.014 144 N HN 0.514 nan 8.380 nan 0.000 0.512 145 C N 0.580 119.796 119.300 -0.140 0.000 2.609 145 C HA 0.475 4.936 4.460 0.001 0.000 0.313 145 C C -1.178 173.701 174.990 -0.185 0.000 1.175 145 C CA -0.643 58.287 59.018 -0.147 0.000 1.434 145 C CB 0.985 28.628 27.740 -0.162 0.000 2.005 145 C HN 0.455 nan 8.230 nan 0.000 0.471 146 Q N 4.702 124.416 119.800 -0.142 0.000 2.466 146 Q HA 0.278 4.618 4.340 0.001 0.000 0.242 146 Q C 0.459 176.376 176.000 -0.139 0.000 1.046 146 Q CA -0.412 55.301 55.803 -0.150 0.000 0.841 146 Q CB 1.123 29.807 28.738 -0.091 0.000 1.193 146 Q HN 0.915 nan 8.270 nan 0.000 0.508 147 M N 2.949 122.403 119.600 -0.242 0.000 2.200 147 M HA 0.081 4.562 4.480 0.001 0.000 0.265 147 M C -0.204 176.075 176.300 -0.035 0.000 1.066 147 M CA 1.394 56.597 55.300 -0.162 0.000 1.127 147 M CB 0.508 32.862 32.600 -0.410 0.000 1.379 147 M HN 0.490 nan 8.290 nan 0.000 0.420 148 M N 0.692 120.255 119.600 -0.062 0.000 2.238 148 M HA 0.203 4.684 4.480 0.001 0.000 0.350 148 M C 0.410 176.708 176.300 -0.003 0.000 1.138 148 M CA -0.370 54.938 55.300 0.013 0.000 1.040 148 M CB 0.530 33.155 32.600 0.042 0.000 1.639 148 M HN -0.013 nan 8.290 nan 0.000 0.451 149 D N 1.408 121.817 120.400 0.014 0.000 2.158 149 D HA -0.146 4.495 4.640 0.001 0.000 0.197 149 D C 1.723 178.021 176.300 -0.004 0.000 0.995 149 D CA 1.864 55.868 54.000 0.007 0.000 0.846 149 D CB 0.065 40.873 40.800 0.013 0.000 0.941 149 D HN 0.735 nan 8.370 nan 0.000 0.456 150 S N -0.595 115.103 115.700 -0.004 0.000 2.489 150 S HA 0.017 4.487 4.470 0.001 0.000 0.228 150 S C 1.094 175.687 174.600 -0.012 0.000 0.995 150 S CA -0.180 58.015 58.200 -0.008 0.000 0.934 150 S CB -0.035 63.159 63.200 -0.009 0.000 0.771 150 S HN -0.091 nan 8.310 nan 0.000 0.522 151 S N 2.770 118.460 115.700 -0.017 0.000 2.549 151 S HA 0.054 4.525 4.470 0.001 0.000 0.286 151 S C 1.429 176.013 174.600 -0.027 0.000 1.314 151 S CA 0.031 58.216 58.200 -0.025 0.000 1.062 151 S CB 0.787 63.958 63.200 -0.049 0.000 0.865 151 S HN 0.738 nan 8.310 nan 0.000 0.498 152 E N 1.735 121.921 120.200 -0.024 0.000 2.204 152 E HA -0.083 4.268 4.350 0.001 0.000 0.194 152 E C 0.725 177.307 176.600 -0.029 0.000 0.989 152 E CA 0.937 57.324 56.400 -0.022 0.000 0.824 152 E CB 0.024 29.714 29.700 -0.018 0.000 0.756 152 E HN 0.551 nan 8.360 nan 0.000 0.477 153 S N -0.605 115.071 115.700 -0.040 0.000 2.800 153 S HA 0.272 4.743 4.470 0.001 0.000 0.293 153 S C -0.814 173.743 174.600 -0.071 0.000 1.209 153 S CA -1.108 57.062 58.200 -0.048 0.000 0.884 153 S CB 0.386 63.560 63.200 -0.043 0.000 1.244 153 S HN 0.033 nan 8.310 nan 0.000 0.540 154 N N 2.424 121.075 118.700 -0.081 0.000 2.357 154 N HA 0.178 4.918 4.740 0.001 0.000 0.257 154 N C 0.002 175.427 175.510 -0.143 0.000 1.250 154 N CA 0.729 53.710 53.050 -0.116 0.000 0.862 154 N CB 0.281 38.704 38.487 -0.107 0.000 1.066 154 N HN 0.766 nan 8.380 nan 0.000 0.468 155 D N -1.205 119.061 120.400 -0.224 0.000 2.469 155 D HA 0.119 4.759 4.640 0.001 0.000 0.213 155 D C 0.327 176.382 176.300 -0.408 0.000 1.135 155 D CA -0.294 53.544 54.000 -0.270 0.000 0.834 155 D CB -0.354 40.276 40.800 -0.283 0.000 1.009 155 D HN 0.505 nan 8.370 nan 0.000 0.507 156 C N -1.254 117.795 119.300 -0.419 0.000 3.321 156 C HA 0.689 5.149 4.460 0.001 0.000 0.329 156 C C -1.497 173.334 174.990 -0.266 0.000 1.394 156 C CA -1.367 57.404 59.018 -0.411 0.000 1.291 156 C CB 1.408 28.684 27.740 -0.772 0.000 1.606 156 C HN -0.027 nan 8.230 nan 0.000 0.463 157 K N 1.213 121.491 120.400 -0.203 0.000 2.281 157 K HA 0.560 4.880 4.320 0.001 0.000 0.272 157 K C -0.966 175.512 176.600 -0.204 0.000 1.048 157 K CA -0.349 55.834 56.287 -0.174 0.000 0.898 157 K CB 1.433 33.854 32.500 -0.131 0.000 1.128 157 K HN 0.582 nan 8.250 nan 0.000 0.460 158 L N 5.330 126.440 121.223 -0.188 0.000 2.278 158 L HA 0.254 4.595 4.340 0.001 0.000 0.287 158 L C -0.785 175.968 176.870 -0.195 0.000 1.072 158 L CA -0.236 54.508 54.840 -0.159 0.000 0.819 158 L CB 0.376 42.394 42.059 -0.069 0.000 1.176 158 L HN 0.480 nan 8.230 nan 0.000 0.435 159 I N 6.962 127.332 120.570 -0.333 0.000 2.307 159 I HA 0.313 4.484 4.170 0.001 0.000 0.289 159 I C -0.529 175.492 176.117 -0.160 0.000 1.021 159 I CA -0.517 60.546 61.300 -0.395 0.000 1.224 159 I CB 0.976 38.413 38.000 -0.939 0.000 1.376 159 I HN 0.483 nan 8.210 nan 0.000 0.470 160 L N 6.822 128.058 121.223 0.022 0.000 2.409 160 L HA 0.618 4.959 4.340 0.001 0.000 0.272 160 L C -0.529 176.504 176.870 0.271 0.000 0.980 160 L CA 0.221 55.164 54.840 0.172 0.000 0.826 160 L CB 2.090 44.251 42.059 0.170 0.000 1.268 160 L HN 0.520 nan 8.230 nan 0.000 0.407 161 T N 6.295 121.067 114.554 0.364 0.000 2.840 161 T HA 0.590 4.940 4.350 0.001 0.000 0.287 161 T C -0.597 174.209 174.700 0.176 0.000 0.991 161 T CA -0.281 62.038 62.100 0.366 0.000 0.964 161 T CB 0.917 70.059 68.868 0.457 0.000 0.954 161 T HN 0.429 nan 8.240 nan 0.000 0.438 162 L N 3.506 124.788 121.223 0.098 0.000 2.305 162 L HA 0.701 5.042 4.340 0.001 0.000 0.284 162 L C -0.613 176.311 176.870 0.089 0.000 1.013 162 L CA -1.066 53.800 54.840 0.043 0.000 0.819 162 L CB 1.520 43.628 42.059 0.082 0.000 1.227 162 L HN 0.323 nan 8.230 nan 0.000 0.417 163 V N 3.207 123.123 119.914 0.003 0.000 2.448 163 V HA 0.284 4.404 4.120 0.001 0.000 0.295 163 V C 0.055 176.118 176.094 -0.052 0.000 1.025 163 V CA -1.009 61.294 62.300 0.005 0.000 0.859 163 V CB 1.890 33.661 31.823 -0.087 0.000 0.988 163 V HN 0.634 nan 8.190 nan 0.000 0.431 164 K N 3.021 123.386 120.400 -0.057 0.000 2.412 164 K HA 0.353 4.674 4.320 0.001 0.000 0.284 164 K C 0.173 176.695 176.600 -0.130 0.000 1.046 164 K CA 0.118 56.293 56.287 -0.186 0.000 0.999 164 K CB 0.509 32.822 32.500 -0.311 0.000 0.941 164 K HN 0.888 nan 8.250 nan 0.000 0.474 165 T N 0.411 114.896 114.554 -0.116 0.000 3.141 165 T HA 0.447 4.798 4.350 0.001 0.000 0.377 165 T C 0.686 175.351 174.700 -0.059 0.000 1.258 165 T CA -0.323 61.737 62.100 -0.066 0.000 1.263 165 T CB 0.997 69.857 68.868 -0.014 0.000 1.066 165 T HN 0.806 nan 8.240 nan 0.000 0.546 166 G N 2.992 111.751 108.800 -0.068 0.000 2.611 166 G HA2 -0.157 3.804 3.960 0.001 0.000 0.301 166 G HA3 -0.157 3.804 3.960 0.001 0.000 0.301 166 G C 1.232 176.092 174.900 -0.067 0.000 1.233 166 G CA 0.331 45.395 45.100 -0.060 0.000 0.993 166 G HN 1.716 nan 8.290 nan 0.000 0.553 167 A N -0.329 122.463 122.820 -0.046 0.000 2.209 167 A HA 0.551 4.871 4.320 0.001 0.000 0.212 167 A C 1.306 178.870 177.584 -0.033 0.000 1.158 167 A CA 1.453 53.468 52.037 -0.037 0.000 0.742 167 A CB -0.278 18.711 19.000 -0.019 0.000 0.790 167 A HN 0.714 nan 8.150 nan 0.000 0.472 168 L N -1.134 120.063 121.223 -0.044 0.000 2.332 168 L HA 0.528 4.869 4.340 0.001 0.000 0.269 168 L C -0.579 176.183 176.870 -0.180 0.000 1.016 168 L CA -1.009 53.796 54.840 -0.057 0.000 0.809 168 L CB 1.853 43.938 42.059 0.043 0.000 1.280 168 L HN -0.122 nan 8.230 nan 0.000 0.447 169 V N -0.012 119.663 119.914 -0.399 0.000 2.435 169 V HA 0.283 4.404 4.120 0.001 0.000 0.290 169 V C -0.062 175.674 176.094 -0.596 0.000 1.030 169 V CA -0.434 61.533 62.300 -0.555 0.000 0.881 169 V CB 1.809 33.064 31.823 -0.946 0.000 0.983 169 V HN 0.741 nan 8.190 nan 0.000 0.445 170 T N 5.059 119.334 114.554 -0.465 0.000 2.727 170 T HA 0.557 4.908 4.350 0.001 0.000 0.298 170 T C 0.152 174.495 174.700 -0.595 0.000 0.942 170 T CA -0.119 61.569 62.100 -0.687 0.000 0.997 170 T CB 0.865 69.486 68.868 -0.412 0.000 0.917 170 T HN 0.851 nan 8.240 nan 0.000 0.487 171 A N 3.824 126.128 122.820 -0.861 0.000 2.276 171 A HA 0.745 5.066 4.320 0.001 0.000 0.316 171 A C -0.878 176.420 177.584 -0.477 0.000 1.229 171 A CA -0.658 50.923 52.037 -0.760 0.000 0.851 171 A CB 0.304 18.392 19.000 -1.520 0.000 1.165 171 A HN 0.809 nan 8.150 nan 0.000 0.513 172 F N 3.551 123.368 119.950 -0.221 0.000 2.496 172 F HA 0.588 5.115 4.527 0.001 0.000 0.341 172 F C -0.950 174.978 175.800 0.213 0.000 1.134 172 F CA -0.669 57.332 58.000 0.002 0.000 0.968 172 F CB 1.613 40.634 39.000 0.036 0.000 1.205 172 F HN 0.485 nan 8.300 nan 0.000 0.436 173 V N 8.271 128.196 119.914 0.018 0.000 2.760 173 V HA 0.743 4.864 4.120 0.001 0.000 0.309 173 V C -1.882 174.454 176.094 0.403 0.000 1.077 173 V CA -0.446 62.007 62.300 0.256 0.000 0.910 173 V CB 1.990 34.105 31.823 0.487 0.000 1.008 173 V HN 0.765 nan 8.190 nan 0.000 0.424 174 Y N 3.534 123.945 120.300 0.186 0.000 2.725 174 Y HA 0.870 5.421 4.550 0.001 0.000 0.333 174 Y C -1.571 174.364 175.900 0.057 0.000 1.242 174 Y CA -1.382 56.832 58.100 0.189 0.000 1.059 174 Y CB 1.507 40.014 38.460 0.079 0.000 1.306 174 Y HN 0.365 nan 8.280 nan 0.000 0.454 175 V N 2.441 122.387 119.914 0.052 0.000 2.656 175 V HA 0.530 4.650 4.120 0.001 0.000 0.307 175 V C -0.628 175.507 176.094 0.068 0.000 1.051 175 V CA -0.814 61.420 62.300 -0.110 0.000 0.893 175 V CB 1.780 33.420 31.823 -0.304 0.000 0.999 175 V HN 0.679 nan 8.190 nan 0.000 0.426 176 I N 3.435 124.015 120.570 0.017 0.000 2.382 176 I HA 0.504 4.674 4.170 0.001 0.000 0.285 176 I C 0.951 177.098 176.117 0.051 0.000 1.007 176 I CA -0.313 61.037 61.300 0.083 0.000 1.142 176 I CB 1.634 39.679 38.000 0.076 0.000 1.289 176 I HN 0.750 nan 8.210 nan 0.000 0.453 177 G N 4.185 113.087 108.800 0.170 0.000 2.491 177 G HA2 0.382 4.343 3.960 0.001 0.000 0.242 177 G HA3 0.382 4.343 3.960 0.001 0.000 0.242 177 G C 0.523 175.486 174.900 0.105 0.000 1.266 177 G CA -0.190 45.067 45.100 0.263 0.000 0.844 177 G HN 0.440 nan 8.290 nan 0.000 0.571 178 V N 1.215 121.156 119.914 0.045 0.000 3.054 178 V HA 0.106 4.227 4.120 0.001 0.000 0.227 178 V C 1.508 177.618 176.094 0.026 0.000 1.252 178 V CA 0.660 62.964 62.300 0.006 0.000 1.279 178 V CB -0.194 31.598 31.823 -0.053 0.000 1.118 178 V HN 0.585 nan 8.190 nan 0.000 0.504 179 S N 1.987 117.700 115.700 0.021 0.000 2.572 179 S HA 0.109 4.580 4.470 0.001 0.000 0.279 179 S C 1.039 175.682 174.600 0.073 0.000 1.341 179 S CA -0.277 57.943 58.200 0.033 0.000 1.043 179 S CB 0.701 63.909 63.200 0.014 0.000 0.887 179 S HN 0.438 nan 8.310 nan 0.000 0.516 180 N N 3.309 122.035 118.700 0.045 0.000 2.166 180 N HA -0.145 4.595 4.740 0.001 0.000 0.186 180 N C 1.709 177.248 175.510 0.048 0.000 1.019 180 N CA 1.161 54.235 53.050 0.040 0.000 0.856 180 N CB -0.550 37.952 38.487 0.025 0.000 0.993 180 N HN 0.753 nan 8.380 nan 0.000 0.426 181 N N 0.613 119.346 118.700 0.056 0.000 2.166 181 N HA -0.171 4.569 4.740 0.001 0.000 0.186 181 N C 1.662 177.212 175.510 0.066 0.000 1.019 181 N CA 0.790 53.873 53.050 0.055 0.000 0.856 181 N CB -0.969 37.544 38.487 0.043 0.000 0.993 181 N HN 0.271 nan 8.380 nan 0.000 0.426 182 F N 1.877 121.785 119.950 -0.070 0.000 2.163 182 F HA 0.100 4.627 4.527 0.001 0.000 0.297 182 F C 1.930 177.675 175.800 -0.093 0.000 1.094 182 F CA 0.906 58.834 58.000 -0.121 0.000 1.290 182 F CB -0.378 38.514 39.000 -0.180 0.000 1.017 182 F HN -0.080 nan 8.300 nan 0.000 0.483 183 N N 0.361 119.039 118.700 -0.037 0.000 2.223 183 N HA -0.160 4.580 4.740 0.001 0.000 0.185 183 N C 1.719 177.151 175.510 -0.130 0.000 1.016 183 N CA 1.495 54.480 53.050 -0.108 0.000 0.863 183 N CB -0.381 38.112 38.487 0.010 0.000 0.983 183 N HN 0.389 nan 8.380 nan 0.000 0.429 184 M N 0.172 119.738 119.600 -0.056 0.000 2.659 184 M HA 0.083 4.563 4.480 0.001 0.000 0.243 184 M C 1.506 177.861 176.300 0.092 0.000 1.111 184 M CA 0.217 55.519 55.300 0.004 0.000 1.070 184 M CB 0.067 32.703 32.600 0.060 0.000 1.525 184 M HN 0.045 nan 8.290 nan 0.000 0.517 185 L N -0.020 121.204 121.223 0.001 0.000 2.187 185 L HA -0.190 4.150 4.340 0.001 0.000 0.213 185 L C 2.589 179.625 176.870 0.277 0.000 1.100 185 L CA 1.611 56.530 54.840 0.131 0.000 0.765 185 L CB -1.144 40.864 42.059 -0.085 0.000 0.904 185 L HN 0.470 nan 8.230 nan 0.000 0.437 186 T N -4.636 109.887 114.554 -0.052 0.000 3.051 186 T HA -0.131 4.220 4.350 0.001 0.000 0.269 186 T C 1.670 176.215 174.700 -0.258 0.000 1.127 186 T CA 1.240 63.123 62.100 -0.362 0.000 1.107 186 T CB -0.663 67.719 68.868 -0.809 0.000 0.898 186 T HN 0.473 nan 8.240 nan 0.000 0.517 187 T N -1.934 112.550 114.554 -0.117 0.000 3.113 187 T HA 0.188 4.539 4.350 0.001 0.000 0.256 187 T C 0.116 174.647 174.700 -0.281 0.000 1.131 187 T CA -0.365 61.602 62.100 -0.222 0.000 1.074 187 T CB -0.629 68.070 68.868 -0.282 0.000 0.944 187 T HN 0.467 nan 8.240 nan 0.000 0.516 188 Y N 0.653 120.977 120.300 0.040 0.000 2.419 188 Y HA 0.591 5.142 4.550 0.001 0.000 0.328 188 Y C 1.637 177.674 175.900 0.227 0.000 1.162 188 Y CA -1.397 56.763 58.100 0.099 0.000 1.174 188 Y CB 1.368 39.877 38.460 0.080 0.000 1.228 188 Y HN -0.219 nan 8.280 nan 0.000 0.473 189 R N 0.306 120.996 120.500 0.318 0.000 2.223 189 R HA 0.050 4.391 4.340 0.001 0.000 0.198 189 R C -0.134 176.351 176.300 0.308 0.000 0.984 189 R CA 0.421 56.698 56.100 0.296 0.000 1.018 189 R CB 0.268 30.670 30.300 0.170 0.000 0.945 189 R HN 0.379 nan 8.270 nan 0.000 0.479 190 N N 0.849 119.634 118.700 0.142 0.000 2.648 190 N HA 0.190 4.930 4.740 0.001 0.000 0.261 190 N C -1.637 173.726 175.510 -0.244 0.000 1.138 190 N CA -0.155 52.865 53.050 -0.050 0.000 0.804 190 N CB 0.661 39.145 38.487 -0.005 0.000 1.237 190 N HN -0.095 nan 8.380 nan 0.000 0.532 191 I N 2.158 122.332 120.570 -0.659 0.000 2.647 191 I HA 0.407 4.577 4.170 0.001 0.000 0.295 191 I C -0.546 175.067 176.117 -0.841 0.000 1.078 191 I CA -0.725 60.122 61.300 -0.756 0.000 1.048 191 I CB 1.791 39.224 38.000 -0.946 0.000 1.239 191 I HN 0.542 nan 8.210 nan 0.000 0.421 192 N N 4.858 123.284 118.700 -0.457 0.000 2.235 192 N HA 0.775 5.515 4.740 0.001 0.000 0.293 192 N C -1.257 174.187 175.510 -0.109 0.000 1.083 192 N CA -0.687 52.139 53.050 -0.373 0.000 0.801 192 N CB 2.240 40.582 38.487 -0.242 0.000 1.559 192 N HN 0.368 nan 8.380 nan 0.000 0.472 193 F N -2.135 117.816 119.950 0.001 0.000 2.599 193 F HA 0.834 5.362 4.527 0.001 0.000 0.311 193 F C -1.230 174.712 175.800 0.237 0.000 1.076 193 F CA -0.860 57.212 58.000 0.120 0.000 0.937 193 F CB 2.117 41.235 39.000 0.197 0.000 1.282 193 F HN 0.340 nan 8.300 nan 0.000 0.460 194 T N 1.795 116.595 114.554 0.411 0.000 2.879 194 T HA 0.694 5.045 4.350 0.001 0.000 0.290 194 T C -0.684 174.196 174.700 0.300 0.000 0.993 194 T CA -0.603 61.667 62.100 0.284 0.000 0.975 194 T CB 1.555 70.486 68.868 0.106 0.000 0.981 194 T HN 0.953 nan 8.240 nan 0.000 0.439 195 A N 3.337 126.369 122.820 0.353 0.000 2.310 195 A HA 0.490 4.810 4.320 0.001 0.000 0.300 195 A C 0.191 177.794 177.584 0.032 0.000 1.269 195 A CA -0.462 51.707 52.037 0.220 0.000 0.909 195 A CB 0.062 19.267 19.000 0.342 0.000 1.144 195 A HN 0.807 nan 8.150 nan 0.000 0.540 196 E N 2.534 122.699 120.200 -0.059 0.000 2.115 196 E HA 0.423 4.774 4.350 0.001 0.000 0.282 196 E C -1.170 175.142 176.600 -0.481 0.000 0.987 196 E CA -0.192 56.025 56.400 -0.306 0.000 0.797 196 E CB 1.287 30.860 29.700 -0.213 0.000 1.086 196 E HN 0.615 nan 8.360 nan 0.000 0.397 197 L N 4.595 125.464 121.223 -0.590 0.000 2.319 197 L HA 0.483 4.824 4.340 0.001 0.000 0.281 197 L C -0.787 175.638 176.870 -0.743 0.000 1.005 197 L CA -0.640 53.880 54.840 -0.534 0.000 0.828 197 L CB 0.460 42.421 42.059 -0.163 0.000 1.227 197 L HN 0.438 nan 8.230 nan 0.000 0.415 198 F N 2.659 122.378 119.950 -0.385 0.000 2.469 198 F HA 0.630 5.158 4.527 0.001 0.000 0.332 198 F C -0.243 175.288 175.800 -0.447 0.000 1.103 198 F CA -0.572 57.300 58.000 -0.213 0.000 0.979 198 F CB 1.677 40.627 39.000 -0.083 0.000 1.137 198 F HN 0.147 nan 8.300 nan 0.000 0.463 199 F N 0.707 120.852 119.950 0.325 0.000 2.563 199 F HA 0.367 4.894 4.527 0.001 0.000 0.316 199 F C -0.050 175.910 175.800 0.267 0.000 1.076 199 F CA -1.243 56.920 58.000 0.272 0.000 0.921 199 F CB 1.278 40.453 39.000 0.291 0.000 1.209 199 F HN 0.432 nan 8.300 nan 0.000 0.462 200 D N -0.634 119.992 120.400 0.377 0.000 2.447 200 D HA 0.133 4.774 4.640 0.001 0.000 0.265 200 D C 1.177 177.666 176.300 0.316 0.000 1.250 200 D CA -0.164 53.984 54.000 0.246 0.000 1.046 200 D CB 0.216 41.109 40.800 0.154 0.000 1.095 200 D HN 0.442 nan 8.370 nan 0.000 0.555 201 S N -1.380 114.434 115.700 0.191 0.000 2.442 201 S HA -0.106 4.365 4.470 0.001 0.000 0.236 201 S C 1.753 176.533 174.600 0.300 0.000 1.007 201 S CA 0.656 58.986 58.200 0.217 0.000 0.965 201 S CB -0.725 62.530 63.200 0.092 0.000 0.773 201 S HN 0.665 nan 8.310 nan 0.000 0.504 202 A N 0.590 123.548 122.820 0.230 0.000 2.251 202 A HA 0.594 4.915 4.320 0.001 0.000 0.209 202 A C 1.669 179.366 177.584 0.189 0.000 1.187 202 A CA 0.417 52.565 52.037 0.184 0.000 0.823 202 A CB -0.908 18.172 19.000 0.134 0.000 0.846 202 A HN 1.507 nan 8.150 nan 0.000 0.486 203 G N -0.400 108.555 108.800 0.258 0.000 2.132 203 G HA2 -0.209 3.752 3.960 0.001 0.000 0.234 203 G HA3 -0.209 3.752 3.960 0.001 0.000 0.234 203 G C -0.276 174.797 174.900 0.288 0.000 0.989 203 G CA -0.008 45.204 45.100 0.188 0.000 0.676 203 G HN 0.458 nan 8.290 nan 0.000 0.522 204 N N 0.213 119.098 118.700 0.309 0.000 2.472 204 N HA 0.409 5.150 4.740 0.001 0.000 0.277 204 N C 0.304 176.005 175.510 0.319 0.000 1.081 204 N CA -0.498 52.714 53.050 0.269 0.000 0.973 204 N CB 1.828 40.408 38.487 0.155 0.000 1.105 204 N HN 0.303 nan 8.380 nan 0.000 0.470 205 L N 2.689 124.054 121.223 0.236 0.000 2.499 205 L HA 0.065 4.406 4.340 0.001 0.000 0.273 205 L C -0.314 176.517 176.870 -0.065 0.000 1.195 205 L CA 0.381 55.155 54.840 -0.110 0.000 0.882 205 L CB 0.127 42.115 42.059 -0.119 0.000 1.133 205 L HN 0.401 nan 8.230 nan 0.000 0.483 206 L N 6.012 127.173 121.223 -0.104 0.000 2.315 206 L HA 0.191 4.532 4.340 0.001 0.000 0.278 206 L C 1.475 178.331 176.870 -0.024 0.000 1.088 206 L CA -0.026 54.801 54.840 -0.020 0.000 0.899 206 L CB 0.298 42.370 42.059 0.022 0.000 1.277 206 L HN 0.895 nan 8.230 nan 0.000 0.431 207 T N -3.203 111.334 114.554 -0.029 0.000 2.833 207 T HA -0.185 4.165 4.350 0.001 0.000 0.269 207 T C 1.964 176.658 174.700 -0.010 0.000 1.054 207 T CA 1.344 63.427 62.100 -0.028 0.000 1.135 207 T CB -0.153 68.698 68.868 -0.028 0.000 0.869 207 T HN 0.615 nan 8.240 nan 0.000 0.466 208 S N 2.040 117.735 115.700 -0.008 0.000 2.399 208 S HA 0.046 4.517 4.470 0.001 0.000 0.231 208 S C 1.982 176.582 174.600 0.000 0.000 1.022 208 S CA 0.887 59.081 58.200 -0.010 0.000 0.983 208 S CB -0.802 62.387 63.200 -0.019 0.000 0.803 208 S HN 0.573 nan 8.310 nan 0.000 0.480 209 L N 0.759 121.992 121.223 0.018 0.000 2.416 209 L HA 0.262 4.603 4.340 0.001 0.000 0.216 209 L C 0.693 177.706 176.870 0.239 0.000 1.098 209 L CA -0.011 54.854 54.840 0.042 0.000 0.840 209 L CB -0.169 41.833 42.059 -0.095 0.000 0.981 209 L HN 0.177 nan 8.230 nan 0.000 0.462 210 S N -0.967 114.843 115.700 0.183 0.000 2.654 210 S HA 0.233 4.704 4.470 0.001 0.000 0.283 210 S C 1.143 175.764 174.600 0.034 0.000 1.180 210 S CA -0.602 57.672 58.200 0.124 0.000 1.021 210 S CB 2.069 65.245 63.200 -0.040 0.000 1.018 210 S HN 0.011 nan 8.310 nan 0.000 0.532 211 S N 0.849 116.549 115.700 -0.000 0.000 2.368 211 S HA -0.068 4.403 4.470 0.001 0.000 0.225 211 S C 0.711 175.286 174.600 -0.041 0.000 1.030 211 S CA 0.625 58.818 58.200 -0.012 0.000 0.999 211 S CB -0.305 62.898 63.200 0.004 0.000 0.844 211 S HN 0.536 nan 8.310 nan 0.000 0.459 212 L N 2.760 123.953 121.223 -0.050 0.000 2.418 212 L HA 0.196 4.536 4.340 0.001 0.000 0.274 212 L C 0.593 177.428 176.870 -0.058 0.000 1.135 212 L CA 0.321 55.127 54.840 -0.057 0.000 0.870 212 L CB 0.367 42.398 42.059 -0.047 0.000 1.154 212 L HN -0.180 nan 8.230 nan 0.000 0.462 213 K N 2.841 123.207 120.400 -0.058 0.000 2.358 213 K HA 0.264 4.584 4.320 0.001 0.000 0.197 213 K C -0.167 176.406 176.600 -0.045 0.000 1.025 213 K CA 0.144 56.401 56.287 -0.049 0.000 1.104 213 K CB 0.202 32.672 32.500 -0.050 0.000 0.855 213 K HN 0.602 nan 8.250 nan 0.000 0.531 214 T N 3.138 117.663 114.554 -0.049 0.000 2.824 214 T HA 0.359 4.710 4.350 0.001 0.000 0.282 214 T C -2.728 171.952 174.700 -0.034 0.000 0.993 214 T CA -1.710 60.364 62.100 -0.043 0.000 0.967 214 T CB 2.367 71.202 68.868 -0.054 0.000 0.960 214 T HN -0.147 nan 8.240 nan 0.000 0.441 215 P HA 0.185 nan 4.420 nan 0.000 0.267 215 P C -0.297 177.001 177.300 -0.005 0.000 1.200 215 P CA -0.370 62.726 63.100 -0.006 0.000 0.772 215 P CB 0.455 32.155 31.700 -0.001 0.000 0.855 216 L N 2.366 123.599 121.223 0.018 0.000 2.453 216 L HA 0.348 4.689 4.340 0.001 0.000 0.261 216 L C 0.999 177.846 176.870 -0.038 0.000 1.179 216 L CA 0.163 55.009 54.840 0.010 0.000 0.813 216 L CB 0.131 42.207 42.059 0.028 0.000 1.110 216 L HN 0.506 nan 8.230 nan 0.000 0.466 217 N N -1.698 116.992 118.700 -0.016 0.000 3.243 217 N HA 0.296 5.036 4.740 0.001 0.000 0.280 217 N C -1.088 174.398 175.510 -0.039 0.000 1.545 217 N CA -0.653 52.331 53.050 -0.110 0.000 0.854 217 N CB 1.341 39.815 38.487 -0.022 0.000 1.612 217 N HN 0.432 nan 8.380 nan 0.000 0.577 218 H N 0.985 120.095 119.070 0.067 0.000 2.597 218 H HA 0.115 4.672 4.556 0.001 0.000 0.370 218 H C 0.052 175.402 175.328 0.036 0.000 1.281 218 H CA 0.190 56.233 56.048 -0.007 0.000 1.422 218 H CB 0.604 30.361 29.762 -0.008 0.000 1.524 218 H HN 0.352 nan 8.280 nan 0.000 0.607 219 K N 0.855 121.205 120.400 -0.083 0.000 2.416 219 K HA 0.061 4.381 4.320 0.001 0.000 0.283 219 K C -0.368 176.291 176.600 0.097 0.000 1.037 219 K CA 0.155 56.332 56.287 -0.184 0.000 0.995 219 K CB 0.343 32.522 32.500 -0.535 0.000 0.938 219 K HN 0.420 nan 8.250 nan 0.000 0.475 220 S N 3.538 119.393 115.700 0.258 0.000 2.279 220 S HA 0.412 4.883 4.470 0.001 0.000 0.176 220 S C 0.123 174.841 174.600 0.196 0.000 1.554 220 S CA 0.228 58.534 58.200 0.176 0.000 1.242 220 S CB 0.086 63.382 63.200 0.160 0.000 1.163 220 S HN 1.109 nan 8.310 nan 0.000 0.449 221 G N 4.019 112.911 108.800 0.153 0.000 2.561 221 G HA2 -0.281 3.679 3.960 0.001 0.000 0.289 221 G HA3 -0.281 3.679 3.960 0.001 0.000 0.289 221 G C 0.376 175.458 174.900 0.303 0.000 1.169 221 G CA 0.431 45.627 45.100 0.161 0.000 0.980 221 G HN 0.585 nan 8.290 nan 0.000 0.550 222 Q N 1.737 121.691 119.800 0.256 0.000 2.403 222 Q HA 0.177 4.518 4.340 0.001 0.000 0.203 222 Q C 0.713 176.786 176.000 0.122 0.000 0.932 222 Q CA 0.476 56.442 55.803 0.271 0.000 0.945 222 Q CB 0.128 28.942 28.738 0.127 0.000 1.045 222 Q HN 0.540 nan 8.270 nan 0.000 0.511 223 N N -0.055 118.765 118.700 0.200 0.000 2.619 223 N HA 0.409 5.150 4.740 0.001 0.000 0.294 223 N C -0.137 175.510 175.510 0.229 0.000 1.279 223 N CA -0.579 52.503 53.050 0.054 0.000 0.867 223 N CB 0.881 39.398 38.487 0.049 0.000 1.329 223 N HN -0.022 nan 8.380 nan 0.000 0.557 224 M N 1.068 120.720 119.600 0.087 0.000 2.235 224 M HA 0.342 4.822 4.480 0.001 0.000 0.351 224 M C 0.677 177.086 176.300 0.181 0.000 1.178 224 M CA -0.454 54.974 55.300 0.213 0.000 1.143 224 M CB 0.857 33.490 32.600 0.054 0.000 1.530 224 M HN 0.558 nan 8.290 nan 0.000 0.461 225 A N 1.477 124.421 122.820 0.207 0.000 2.366 225 A HA 0.307 4.628 4.320 0.001 0.000 0.250 225 A C 0.922 178.558 177.584 0.087 0.000 1.099 225 A CA 0.077 52.198 52.037 0.140 0.000 0.794 225 A CB 0.006 19.107 19.000 0.169 0.000 1.056 225 A HN 0.940 nan 8.150 nan 0.000 0.499 226 T N -1.957 112.639 114.554 0.069 0.000 3.040 226 T HA 0.453 4.803 4.350 0.001 0.000 0.266 226 T C 0.808 175.534 174.700 0.043 0.000 1.005 226 T CA 0.492 62.619 62.100 0.045 0.000 0.906 226 T CB -0.155 68.735 68.868 0.037 0.000 1.082 226 T HN 1.020 nan 8.240 nan 0.000 0.531 227 G N 1.338 110.173 108.800 0.058 0.000 2.641 227 G HA2 0.658 4.618 3.960 0.001 0.000 0.239 227 G HA3 0.658 4.618 3.960 0.001 0.000 0.239 227 G C 0.036 174.970 174.900 0.057 0.000 1.402 227 G CA -0.550 44.586 45.100 0.059 0.000 1.046 227 G HN 0.601 nan 8.290 nan 0.000 0.565 228 A N -1.002 121.859 122.820 0.069 0.000 2.386 228 A HA 0.525 4.845 4.320 0.001 0.000 0.248 228 A C 0.051 177.693 177.584 0.098 0.000 1.082 228 A CA -0.206 51.873 52.037 0.070 0.000 0.789 228 A CB -0.028 19.017 19.000 0.074 0.000 1.025 228 A HN 0.460 nan 8.150 nan 0.000 0.490 229 I N 1.605 122.210 120.570 0.058 0.000 2.325 229 I HA 0.157 4.327 4.170 0.001 0.000 0.291 229 I C 0.264 176.525 176.117 0.239 0.000 1.019 229 I CA 0.060 61.387 61.300 0.045 0.000 1.302 229 I CB 1.314 39.251 38.000 -0.105 0.000 1.401 229 I HN 0.547 nan 8.210 nan 0.000 0.485 230 T N 5.549 120.407 114.554 0.506 0.000 2.794 230 T HA 0.150 4.500 4.350 0.001 0.000 0.296 230 T C 0.365 175.245 174.700 0.301 0.000 0.949 230 T CA -0.196 62.082 62.100 0.296 0.000 1.101 230 T CB -0.097 68.871 68.868 0.167 0.000 0.905 230 T HN 0.730 nan 8.240 nan 0.000 0.516 231 N N 1.182 119.988 118.700 0.177 0.000 2.714 231 N HA -0.242 4.499 4.740 0.001 0.000 0.253 231 N C 1.129 176.771 175.510 0.219 0.000 1.024 231 N CA 0.162 53.286 53.050 0.124 0.000 0.726 231 N CB -0.566 37.934 38.487 0.022 0.000 0.908 231 N HN 0.765 nan 8.380 nan 0.000 0.542 232 A N 0.485 123.460 122.820 0.257 0.000 1.933 232 A HA -0.204 4.117 4.320 0.001 0.000 0.218 232 A C 2.048 179.760 177.584 0.213 0.000 1.175 232 A CA 1.715 53.941 52.037 0.316 0.000 0.628 232 A CB -0.233 18.861 19.000 0.157 0.000 0.814 232 A HN 0.507 nan 8.150 nan 0.000 0.444 233 K N 0.518 120.971 120.400 0.089 0.000 2.103 233 K HA -0.151 4.169 4.320 0.001 0.000 0.207 233 K C 1.814 178.348 176.600 -0.109 0.000 1.048 233 K CA 1.713 57.984 56.287 -0.026 0.000 0.930 233 K CB -0.176 32.346 32.500 0.035 0.000 0.716 233 K HN 0.614 nan 8.250 nan 0.000 0.444 234 S N -0.635 115.011 115.700 -0.090 0.000 2.650 234 S HA 0.019 4.490 4.470 0.001 0.000 0.219 234 S C 1.140 175.567 174.600 -0.287 0.000 0.960 234 S CA -0.075 58.017 58.200 -0.180 0.000 0.925 234 S CB -0.302 62.774 63.200 -0.205 0.000 0.775 234 S HN 0.218 nan 8.310 nan 0.000 0.525 235 F N 1.162 121.045 119.950 -0.112 0.000 2.743 235 F HA 0.384 4.912 4.527 0.001 0.000 0.297 235 F C 1.283 177.026 175.800 -0.095 0.000 1.131 235 F CA -0.160 57.777 58.000 -0.104 0.000 1.426 235 F CB -0.054 38.880 39.000 -0.111 0.000 1.116 235 F HN 0.188 nan 8.300 nan 0.000 0.583 236 M N 1.927 121.464 119.600 -0.104 0.000 2.255 236 M HA 0.225 4.705 4.480 0.001 0.000 0.336 236 M C -2.354 173.915 176.300 -0.053 0.000 1.135 236 M CA -2.430 52.666 55.300 -0.341 0.000 1.145 236 M CB -0.094 31.859 32.600 -1.078 0.000 1.473 236 M HN -0.272 nan 8.290 nan 0.000 0.462 237 P HA 0.027 nan 4.420 nan 0.000 0.271 237 P C -0.177 177.293 177.300 0.283 0.000 1.226 237 P CA -0.064 63.014 63.100 -0.038 0.000 0.765 237 P CB 0.312 31.731 31.700 -0.470 0.000 0.835 238 S N 2.700 118.640 115.700 0.399 0.000 2.575 238 S HA 0.007 4.477 4.470 0.001 0.000 0.295 238 S C 1.628 176.383 174.600 0.258 0.000 1.267 238 S CA 0.337 58.698 58.200 0.268 0.000 1.074 238 S CB -0.353 62.921 63.200 0.124 0.000 0.829 238 S HN 0.592 nan 8.310 nan 0.000 0.497 239 T N 2.185 116.900 114.554 0.270 0.000 3.055 239 T HA -0.038 4.312 4.350 0.001 0.000 0.265 239 T C 1.655 176.409 174.700 0.090 0.000 1.111 239 T CA 1.240 63.465 62.100 0.208 0.000 1.118 239 T CB -0.523 68.512 68.868 0.278 0.000 0.909 239 T HN 0.619 nan 8.240 nan 0.000 0.501 240 T N 1.890 116.473 114.554 0.047 0.000 2.812 240 T HA 0.238 4.589 4.350 0.001 0.000 0.264 240 T C 2.450 177.080 174.700 -0.116 0.000 1.042 240 T CA 1.031 63.123 62.100 -0.014 0.000 1.140 240 T CB -0.564 68.300 68.868 -0.007 0.000 0.870 240 T HN 0.576 nan 8.240 nan 0.000 0.445 241 A N 0.457 123.124 122.820 -0.255 0.000 1.930 241 A HA 0.142 4.463 4.320 0.001 0.000 0.215 241 A C 0.330 177.459 177.584 -0.757 0.000 1.176 241 A CA 0.624 52.301 52.037 -0.600 0.000 0.632 241 A CB -0.320 18.109 19.000 -0.952 0.000 0.819 241 A HN 0.613 nan 8.150 nan 0.000 0.445 242 Y N 0.564 120.851 120.300 -0.022 0.000 2.805 242 Y HA 0.369 4.920 4.550 0.001 0.000 0.339 242 Y C -2.577 173.222 175.900 -0.169 0.000 1.012 242 Y CA -2.982 55.052 58.100 -0.109 0.000 1.262 242 Y CB 0.909 39.276 38.460 -0.155 0.000 1.100 242 Y HN 0.160 nan 8.280 nan 0.000 0.559 243 P HA 0.157 nan 4.420 nan 0.000 0.274 243 P C -0.773 176.433 177.300 -0.157 0.000 1.256 243 P CA -0.200 62.881 63.100 -0.031 0.000 0.795 243 P CB 1.247 32.957 31.700 0.017 0.000 1.038 244 F N -0.231 119.736 119.950 0.027 0.000 2.421 244 F HA 0.279 4.807 4.527 0.001 0.000 0.337 244 F C 1.152 176.962 175.800 0.016 0.000 1.105 244 F CA -0.096 57.914 58.000 0.017 0.000 1.049 244 F CB 0.333 39.335 39.000 0.002 0.000 1.139 244 F HN 0.298 nan 8.300 nan 0.000 0.479 245 N N 1.967 120.786 118.700 0.198 0.000 2.725 245 N HA -0.276 4.464 4.740 0.001 0.000 0.251 245 N C -1.019 174.544 175.510 0.088 0.000 1.031 245 N CA 0.474 53.600 53.050 0.128 0.000 0.720 245 N CB -1.203 37.357 38.487 0.122 0.000 0.930 245 N HN 0.491 nan 8.380 nan 0.000 0.543 246 N N 0.495 119.238 118.700 0.071 0.000 2.626 246 N HA 0.211 4.952 4.740 0.001 0.000 0.249 246 N C 0.770 176.312 175.510 0.054 0.000 1.021 246 N CA -0.448 52.636 53.050 0.056 0.000 0.886 246 N CB 0.591 39.107 38.487 0.049 0.000 1.149 246 N HN 0.132 nan 8.380 nan 0.000 0.517 247 N N 1.421 120.153 118.700 0.053 0.000 2.166 247 N HA -0.172 4.569 4.740 0.001 0.000 0.186 247 N C 1.552 177.095 175.510 0.055 0.000 1.019 247 N CA 2.024 55.108 53.050 0.057 0.000 0.856 247 N CB 0.221 38.737 38.487 0.048 0.000 0.993 247 N HN 0.524 nan 8.380 nan 0.000 0.426 248 S N -0.758 114.970 115.700 0.045 0.000 2.447 248 S HA -0.004 4.467 4.470 0.001 0.000 0.233 248 S C 1.556 176.184 174.600 0.046 0.000 1.006 248 S CA 0.545 58.769 58.200 0.041 0.000 0.957 248 S CB -0.130 63.089 63.200 0.032 0.000 0.773 248 S HN 0.335 nan 8.310 nan 0.000 0.507 249 R N 0.957 121.487 120.500 0.049 0.000 2.432 249 R HA 0.199 4.539 4.340 0.001 0.000 0.260 249 R C 1.860 178.205 176.300 0.075 0.000 0.935 249 R CA 0.520 56.651 56.100 0.052 0.000 1.080 249 R CB 0.067 30.387 30.300 0.033 0.000 1.155 249 R HN 0.794 nan 8.270 nan 0.000 0.531 250 E N 1.732 121.988 120.200 0.094 0.000 2.160 250 E HA -0.227 4.124 4.350 0.001 0.000 0.195 250 E C 1.047 177.800 176.600 0.255 0.000 0.991 250 E CA 1.175 57.660 56.400 0.141 0.000 0.810 250 E CB -0.059 29.740 29.700 0.165 0.000 0.742 250 E HN 0.176 nan 8.360 nan 0.000 0.466 251 K N 0.714 121.251 120.400 0.228 0.000 2.209 251 K HA -0.142 4.179 4.320 0.001 0.000 0.204 251 K C 1.925 178.708 176.600 0.304 0.000 1.048 251 K CA 1.598 58.055 56.287 0.283 0.000 0.940 251 K CB -0.060 32.532 32.500 0.154 0.000 0.729 251 K HN 0.318 nan 8.250 nan 0.000 0.451 252 E N 0.601 120.919 120.200 0.196 0.000 2.347 252 E HA -0.111 4.239 4.350 0.001 0.000 0.196 252 E C 1.038 177.768 176.600 0.217 0.000 1.008 252 E CA 0.664 57.170 56.400 0.178 0.000 0.852 252 E CB -0.082 29.677 29.700 0.097 0.000 0.783 252 E HN 0.353 nan 8.360 nan 0.000 0.505 253 N N -0.510 118.243 118.700 0.089 0.000 2.515 253 N HA -0.029 4.712 4.740 0.001 0.000 0.185 253 N C -0.617 174.649 175.510 -0.406 0.000 1.109 253 N CA 0.458 53.417 53.050 -0.153 0.000 0.903 253 N CB 0.202 38.448 38.487 -0.401 0.000 0.969 253 N HN 0.114 nan 8.380 nan 0.000 0.450 254 Y N 0.108 120.366 120.300 -0.070 0.000 2.361 254 Y HA 0.534 5.084 4.550 0.001 0.000 0.332 254 Y C 0.021 175.742 175.900 -0.299 0.000 1.101 254 Y CA -0.791 57.149 58.100 -0.267 0.000 1.137 254 Y CB 1.353 39.674 38.460 -0.232 0.000 1.207 254 Y HN -0.208 nan 8.280 nan 0.000 0.463 255 I N 2.937 123.274 120.570 -0.389 0.000 2.647 255 I HA 0.405 4.576 4.170 0.001 0.000 0.295 255 I C -1.366 174.436 176.117 -0.525 0.000 1.078 255 I CA -0.897 60.247 61.300 -0.260 0.000 1.048 255 I CB 2.012 39.931 38.000 -0.135 0.000 1.239 255 I HN 0.521 nan 8.210 nan 0.000 0.421 256 Y N 2.700 123.037 120.300 0.062 0.000 2.545 256 Y HA 0.865 5.415 4.550 0.001 0.000 0.348 256 Y C 0.491 176.412 175.900 0.035 0.000 1.002 256 Y CA -0.659 57.426 58.100 -0.024 0.000 1.039 256 Y CB 2.401 40.843 38.460 -0.030 0.000 1.271 256 Y HN 0.635 nan 8.280 nan 0.000 0.467 257 G N -0.200 108.590 108.800 -0.017 0.000 2.490 257 G HA2 0.547 4.507 3.960 0.001 0.000 0.308 257 G HA3 0.547 4.507 3.960 0.001 0.000 0.308 257 G C -1.434 173.307 174.900 -0.265 0.000 1.286 257 G CA -0.535 44.531 45.100 -0.057 0.000 0.825 257 G HN 0.738 nan 8.290 nan 0.000 0.479 258 T N -2.845 111.603 114.554 -0.177 0.000 2.903 258 T HA 0.709 5.059 4.350 0.001 0.000 0.299 258 T C 0.100 174.760 174.700 -0.067 0.000 1.093 258 T CA -0.050 61.947 62.100 -0.171 0.000 1.002 258 T CB 1.049 69.846 68.868 -0.119 0.000 1.127 258 T HN 1.966 nan 8.240 nan 0.000 0.488 259 C N 0.459 119.727 119.300 -0.054 0.000 3.256 259 C HA 0.953 5.413 4.460 0.001 0.000 0.361 259 C C -0.983 173.966 174.990 -0.069 0.000 1.665 259 C CA -0.904 58.190 59.018 0.127 0.000 1.445 259 C CB 0.294 28.215 27.740 0.301 0.000 2.144 259 C HN 1.120 nan 8.230 nan 0.000 0.448 260 H N -1.283 117.897 119.070 0.185 0.000 2.717 260 H HA 0.539 5.096 4.556 0.001 0.000 0.366 260 H C -1.438 174.012 175.328 0.203 0.000 1.132 260 H CA -0.053 56.097 56.048 0.170 0.000 1.180 260 H CB 1.310 31.132 29.762 0.099 0.000 1.678 260 H HN 0.782 nan 8.280 nan 0.000 0.537 261 Y N 1.870 122.291 120.300 0.201 0.000 2.327 261 Y HA 0.291 4.841 4.550 0.001 0.000 0.336 261 Y C -0.339 175.620 175.900 0.099 0.000 1.035 261 Y CA -0.603 57.552 58.100 0.091 0.000 1.165 261 Y CB 0.888 39.310 38.460 -0.064 0.000 1.181 261 Y HN 0.593 nan 8.280 nan 0.000 0.494 262 T N 7.424 121.633 114.554 -0.574 0.000 2.723 262 T HA 0.566 4.916 4.350 0.001 0.000 0.297 262 T C 0.241 174.317 174.700 -1.038 0.000 0.925 262 T CA -0.210 61.565 62.100 -0.542 0.000 1.030 262 T CB 0.026 68.733 68.868 -0.269 0.000 0.905 262 T HN 0.845 nan 8.240 nan 0.000 0.502 263 A N 2.927 125.326 122.820 -0.702 0.000 2.327 263 A HA 0.428 4.749 4.320 0.001 0.000 0.255 263 A C 1.809 179.166 177.584 -0.379 0.000 1.099 263 A CA -0.163 51.587 52.037 -0.479 0.000 0.801 263 A CB 0.030 18.966 19.000 -0.108 0.000 1.062 263 A HN 0.895 nan 8.150 nan 0.000 0.496 264 S N -0.078 115.481 115.700 -0.235 0.000 2.419 264 S HA -0.178 4.293 4.470 0.001 0.000 0.235 264 S C 0.854 175.230 174.600 -0.374 0.000 1.019 264 S CA 1.492 59.526 58.200 -0.276 0.000 0.982 264 S CB -0.483 62.640 63.200 -0.129 0.000 0.789 264 S HN 0.830 nan 8.310 nan 0.000 0.490 265 D N 0.387 120.651 120.400 -0.226 0.000 2.328 265 D HA -0.053 4.587 4.640 0.001 0.000 0.226 265 D C 0.358 176.651 176.300 -0.012 0.000 1.066 265 D CA 0.119 54.062 54.000 -0.095 0.000 0.861 265 D CB -1.070 39.723 40.800 -0.012 0.000 0.912 265 D HN 0.613 nan 8.370 nan 0.000 0.521 266 H N -1.087 117.942 119.070 -0.068 0.000 3.109 266 H HA -0.156 4.401 4.556 0.001 0.000 0.245 266 H C -0.060 175.230 175.328 -0.064 0.000 1.187 266 H CA 1.142 57.144 56.048 -0.076 0.000 1.136 266 H CB -2.686 27.043 29.762 -0.054 0.000 1.243 266 H HN 0.488 nan 8.280 nan 0.000 0.328 267 T N -1.546 113.017 114.554 0.014 0.000 2.910 267 T HA 0.699 5.050 4.350 0.001 0.000 0.293 267 T C 0.662 175.371 174.700 0.015 0.000 1.015 267 T CA -0.237 61.878 62.100 0.026 0.000 1.094 267 T CB 2.485 71.382 68.868 0.048 0.000 0.968 267 T HN 0.522 nan 8.240 nan 0.000 0.521 268 A N 2.753 125.597 122.820 0.039 0.000 2.260 268 A HA 0.599 4.920 4.320 0.001 0.000 0.308 268 A C -0.731 177.006 177.584 0.256 0.000 1.254 268 A CA -0.793 51.297 52.037 0.088 0.000 0.874 268 A CB -0.224 18.732 19.000 -0.074 0.000 1.153 268 A HN 0.866 nan 8.150 nan 0.000 0.527 269 F N 6.208 126.256 119.950 0.163 0.000 2.411 269 F HA 0.536 5.063 4.527 0.001 0.000 0.352 269 F C -2.113 173.750 175.800 0.104 0.000 1.123 269 F CA -2.430 55.651 58.000 0.135 0.000 1.044 269 F CB 1.919 40.971 39.000 0.087 0.000 1.135 269 F HN 0.367 nan 8.300 nan 0.000 0.461 270 P HA 0.200 nan 4.420 nan 0.000 0.276 270 P C -0.771 176.410 177.300 -0.199 0.000 1.235 270 P CA 0.265 63.084 63.100 -0.468 0.000 0.772 270 P CB 1.279 32.727 31.700 -0.421 0.000 0.871 271 I N 3.018 123.551 120.570 -0.062 0.000 2.433 271 I HA 0.245 4.415 4.170 0.001 0.000 0.292 271 I C 0.285 176.433 176.117 0.052 0.000 1.001 271 I CA -0.830 60.579 61.300 0.181 0.000 1.119 271 I CB 1.743 39.957 38.000 0.357 0.000 1.289 271 I HN 0.121 nan 8.210 nan 0.000 0.438 272 D N 7.064 127.500 120.400 0.060 0.000 2.345 272 D HA 0.432 5.073 4.640 0.001 0.000 0.247 272 D C -0.233 175.967 176.300 -0.167 0.000 1.108 272 D CA 0.364 54.328 54.000 -0.061 0.000 0.894 272 D CB 1.703 42.482 40.800 -0.034 0.000 1.203 272 D HN 0.262 nan 8.370 nan 0.000 0.430 273 I N 0.784 121.154 120.570 -0.333 0.000 2.498 273 I HA 0.198 4.369 4.170 0.001 0.000 0.290 273 I C -0.070 175.783 176.117 -0.441 0.000 1.032 273 I CA -0.643 60.303 61.300 -0.590 0.000 1.073 273 I CB 2.038 39.403 38.000 -1.059 0.000 1.251 273 I HN 0.101 nan 8.210 nan 0.000 0.426 274 S N 5.092 120.534 115.700 -0.431 0.000 2.561 274 S HA 0.699 5.170 4.470 0.001 0.000 0.303 274 S C -0.972 173.343 174.600 -0.475 0.000 1.110 274 S CA -0.470 57.508 58.200 -0.370 0.000 1.034 274 S CB 1.424 64.528 63.200 -0.160 0.000 1.010 274 S HN 0.307 nan 8.310 nan 0.000 0.482 275 V N 6.149 125.740 119.914 -0.539 0.000 2.495 275 V HA 0.545 4.666 4.120 0.001 0.000 0.298 275 V C -0.101 175.710 176.094 -0.471 0.000 1.031 275 V CA -0.631 61.342 62.300 -0.544 0.000 0.871 275 V CB 1.585 32.940 31.823 -0.779 0.000 0.988 275 V HN 0.950 nan 8.190 nan 0.000 0.432 276 M N 5.853 125.200 119.600 -0.422 0.000 2.227 276 M HA 0.590 5.071 4.480 0.001 0.000 0.335 276 M C -1.572 174.453 176.300 -0.458 0.000 1.053 276 M CA -0.515 54.470 55.300 -0.525 0.000 0.973 276 M CB 1.229 33.540 32.600 -0.481 0.000 1.623 276 M HN 0.529 nan 8.290 nan 0.000 0.434 277 L N 5.544 126.453 121.223 -0.524 0.000 2.295 277 L HA 0.475 4.815 4.340 0.001 0.000 0.285 277 L C 0.567 177.185 176.870 -0.420 0.000 1.035 277 L CA -0.377 54.166 54.840 -0.494 0.000 0.806 277 L CB 1.228 42.812 42.059 -0.791 0.000 1.214 277 L HN 0.995 nan 8.230 nan 0.000 0.426 278 N N 1.468 119.946 118.700 -0.369 0.000 1.194 278 N HA -0.421 4.319 4.740 0.001 0.000 0.131 278 N C 0.833 175.945 175.510 -0.664 0.000 0.688 278 N CA 1.241 53.856 53.050 -0.725 0.000 0.927 278 N CB -0.535 37.303 38.487 -1.081 0.000 1.224 278 N HN 0.769 nan 8.380 nan 0.000 0.529 279 Q N 0.019 119.338 119.800 -0.801 0.000 2.540 279 Q HA -0.295 4.046 4.340 0.001 0.000 0.186 279 Q C -0.238 175.754 176.000 -0.013 0.000 2.876 279 Q CA 2.497 58.106 55.803 -0.323 0.000 0.213 279 Q CB -0.738 27.845 28.738 -0.259 0.000 0.199 279 Q HN 0.811 nan 8.270 nan 0.000 0.403 280 R N 0.253 120.829 120.500 0.127 0.000 2.538 280 R HA 0.789 5.129 4.340 0.001 0.000 0.292 280 R C -0.929 175.618 176.300 0.412 0.000 1.008 280 R CA 0.207 56.487 56.100 0.300 0.000 0.896 280 R CB 1.767 32.160 30.300 0.154 0.000 1.187 280 R HN 0.243 nan 8.270 nan 0.000 0.440 281 A N 3.896 126.916 122.820 0.333 0.000 2.279 281 A HA 0.461 4.782 4.320 0.001 0.000 0.303 281 A C 0.907 178.494 177.584 0.005 0.000 1.108 281 A CA -0.932 51.189 52.037 0.140 0.000 0.830 281 A CB 0.403 19.310 19.000 -0.155 0.000 1.106 281 A HN 0.952 nan 8.150 nan 0.000 0.493 282 I N -2.597 117.887 120.570 -0.144 0.000 4.181 282 I HA 0.475 4.645 4.170 0.001 0.000 0.331 282 I C 0.585 176.576 176.117 -0.211 0.000 1.312 282 I CA 0.026 61.200 61.300 -0.211 0.000 1.146 282 I CB 0.163 37.934 38.000 -0.382 0.000 1.074 282 I HN 0.527 nan 8.210 nan 0.000 0.402 283 R N 0.210 120.582 120.500 -0.214 0.000 2.710 283 R HA 0.636 4.976 4.340 0.001 0.000 0.270 283 R C 0.598 176.809 176.300 -0.148 0.000 1.021 283 R CA 0.140 56.139 56.100 -0.168 0.000 0.889 283 R CB 1.804 31.996 30.300 -0.180 0.000 1.243 283 R HN 0.003 nan 8.270 nan 0.000 0.464 284 A N 1.002 123.751 122.820 -0.118 0.000 1.978 284 A HA -0.195 4.126 4.320 0.001 0.000 0.220 284 A C 1.037 178.551 177.584 -0.117 0.000 1.170 284 A CA 2.090 54.058 52.037 -0.114 0.000 0.636 284 A CB -0.424 18.526 19.000 -0.084 0.000 0.810 284 A HN 0.806 nan 8.150 nan 0.000 0.448 285 D N -1.383 118.959 120.400 -0.096 0.000 2.339 285 D HA 0.016 4.657 4.640 0.001 0.000 0.217 285 D C -0.140 176.127 176.300 -0.055 0.000 1.050 285 D CA 0.428 54.388 54.000 -0.067 0.000 0.856 285 D CB -0.832 39.946 40.800 -0.037 0.000 0.922 285 D HN 0.134 nan 8.370 nan 0.000 0.518 286 T N 0.692 115.190 114.554 -0.094 0.000 2.863 286 T HA 0.202 4.553 4.350 0.001 0.000 0.299 286 T C 0.937 175.566 174.700 -0.118 0.000 0.973 286 T CA -0.262 61.820 62.100 -0.030 0.000 0.994 286 T CB 0.997 69.834 68.868 -0.052 0.000 0.961 286 T HN -0.034 nan 8.240 nan 0.000 0.552 287 S N 2.415 118.056 115.700 -0.098 0.000 2.478 287 S HA 0.170 4.640 4.470 0.001 0.000 0.222 287 S C -0.098 174.204 174.600 -0.497 0.000 1.008 287 S CA 0.369 58.316 58.200 -0.423 0.000 0.928 287 S CB 0.130 63.044 63.200 -0.476 0.000 0.781 287 S HN 0.690 nan 8.310 nan 0.000 0.518 288 Y N -0.510 120.036 120.300 0.411 0.000 2.492 288 Y HA 0.528 5.078 4.550 0.001 0.000 0.346 288 Y C -0.579 175.644 175.900 0.538 0.000 0.997 288 Y CA -1.311 57.080 58.100 0.484 0.000 1.025 288 Y CB 1.264 39.891 38.460 0.279 0.000 1.263 288 Y HN -0.083 nan 8.280 nan 0.000 0.454 289 C N 3.643 123.249 119.300 0.510 0.000 2.547 289 C HA 0.726 5.187 4.460 0.001 0.000 0.313 289 C C -0.484 174.543 174.990 0.062 0.000 1.191 289 C CA -1.019 58.166 59.018 0.278 0.000 1.474 289 C CB 0.622 28.520 27.740 0.263 0.000 2.081 289 C HN 0.676 nan 8.230 nan 0.000 0.476 290 I N 2.718 123.296 120.570 0.014 0.000 2.439 290 I HA 0.444 4.615 4.170 0.001 0.000 0.283 290 I C -0.218 175.800 176.117 -0.165 0.000 1.023 290 I CA -0.353 60.902 61.300 -0.074 0.000 1.100 290 I CB 0.990 39.036 38.000 0.076 0.000 1.238 290 I HN 0.566 nan 8.210 nan 0.000 0.445 291 R N 6.973 127.343 120.500 -0.217 0.000 2.288 291 R HA 0.641 4.982 4.340 0.001 0.000 0.326 291 R C -0.984 175.172 176.300 -0.240 0.000 0.959 291 R CA -0.628 55.347 56.100 -0.208 0.000 0.834 291 R CB 1.898 32.092 30.300 -0.177 0.000 1.157 291 R HN 0.541 nan 8.270 nan 0.000 0.470 292 I N 2.388 122.827 120.570 -0.218 0.000 2.355 292 I HA 0.237 4.408 4.170 0.001 0.000 0.288 292 I C -0.144 175.724 176.117 -0.416 0.000 0.999 292 I CA -0.396 60.654 61.300 -0.417 0.000 1.163 292 I CB 2.123 39.846 38.000 -0.462 0.000 1.316 292 I HN 0.395 nan 8.210 nan 0.000 0.454 293 T N 5.342 119.608 114.554 -0.480 0.000 2.770 293 T HA 0.341 4.692 4.350 0.001 0.000 0.283 293 T C -0.624 173.781 174.700 -0.490 0.000 0.988 293 T CA -0.427 61.483 62.100 -0.318 0.000 0.957 293 T CB 0.651 69.398 68.868 -0.202 0.000 0.930 293 T HN 0.337 nan 8.240 nan 0.000 0.443 294 W N 3.138 124.178 121.300 -0.433 0.000 2.417 294 W HA 0.550 5.211 4.660 0.002 0.000 0.317 294 W C 0.548 176.695 176.519 -0.619 0.000 1.121 294 W CA -0.709 56.320 57.345 -0.527 0.000 1.208 294 W CB 1.308 30.324 29.460 -0.740 0.000 1.253 294 W HN 0.699 nan 8.180 nan 0.000 0.533 295 S N 2.390 118.018 115.700 -0.120 0.000 2.570 295 S HA 0.760 5.231 4.470 0.001 0.000 0.270 295 S C -1.628 173.043 174.600 0.119 0.000 1.149 295 S CA -0.925 57.147 58.200 -0.213 0.000 0.837 295 S CB 1.794 64.875 63.200 -0.198 0.000 1.124 295 S HN 0.510 nan 8.310 nan 0.000 0.465 296 W N 0.593 121.906 121.300 0.021 0.000 3.256 296 W HA 0.805 5.466 4.660 0.001 0.000 0.324 296 W C -1.399 175.167 176.519 0.079 0.000 1.196 296 W CA -0.730 56.672 57.345 0.095 0.000 1.206 296 W CB 1.111 30.718 29.460 0.246 0.000 1.385 296 W HN 0.737 nan 8.180 nan 0.000 0.522 297 N N 2.133 120.997 118.700 0.274 0.000 2.710 297 N HA 0.382 5.123 4.740 0.001 0.000 0.244 297 N C -1.190 174.435 175.510 0.191 0.000 1.321 297 N CA 0.023 53.174 53.050 0.168 0.000 0.758 297 N CB 1.034 39.550 38.487 0.050 0.000 1.284 297 N HN 0.705 nan 8.380 nan 0.000 0.530 298 T N -2.573 112.144 114.554 0.273 0.000 2.831 298 T HA 0.591 4.942 4.350 0.001 0.000 0.287 298 T C 1.256 176.068 174.700 0.187 0.000 1.070 298 T CA -0.305 61.929 62.100 0.224 0.000 1.010 298 T CB 1.043 70.095 68.868 0.307 0.000 1.264 298 T HN 0.086 nan 8.240 nan 0.000 0.532 299 G N -0.250 108.637 108.800 0.145 0.000 2.422 299 G HA2 0.131 4.091 3.960 0.001 0.000 0.218 299 G HA3 0.131 4.091 3.960 0.001 0.000 0.218 299 G C -0.038 174.928 174.900 0.110 0.000 1.140 299 G CA 0.459 45.624 45.100 0.107 0.000 0.775 299 G HN 0.740 nan 8.290 nan 0.000 0.545 300 D N -0.365 120.124 120.400 0.149 0.000 2.342 300 D HA 0.595 5.236 4.640 0.001 0.000 0.243 300 D C 0.112 176.443 176.300 0.052 0.000 1.019 300 D CA -0.361 53.700 54.000 0.100 0.000 0.864 300 D CB 1.829 42.696 40.800 0.111 0.000 1.315 300 D HN 0.183 nan 8.370 nan 0.000 0.468 301 A N 2.325 125.102 122.820 -0.072 0.000 2.445 301 A HA 0.346 4.667 4.320 0.001 0.000 0.242 301 A C -1.416 175.770 177.584 -0.663 0.000 1.075 301 A CA -0.705 51.186 52.037 -0.242 0.000 0.777 301 A CB 0.106 19.000 19.000 -0.176 0.000 1.013 301 A HN 0.350 nan 8.150 nan 0.000 0.493 302 P HA -0.123 nan 4.420 nan 0.000 0.216 302 P C 0.277 177.190 177.300 -0.644 0.000 1.150 302 P CA 1.621 63.688 63.100 -1.721 0.000 0.843 302 P CB 0.258 30.869 31.700 -1.816 0.000 0.787 303 E N -0.824 119.089 120.200 -0.479 0.000 2.145 303 E HA 0.472 4.823 4.350 0.001 0.000 0.262 303 E C 0.614 177.114 176.600 -0.167 0.000 0.883 303 E CA -0.568 55.725 56.400 -0.178 0.000 0.748 303 E CB 0.187 29.798 29.700 -0.148 0.000 1.140 303 E HN -0.016 nan 8.360 nan 0.000 0.417 304 G N 3.154 111.890 108.800 -0.107 0.000 3.192 304 G HA2 -0.009 3.952 3.960 0.001 0.000 0.239 304 G HA3 -0.009 3.952 3.960 0.001 0.000 0.239 304 G C 0.604 175.468 174.900 -0.061 0.000 1.084 304 G CA -0.028 45.020 45.100 -0.088 0.000 0.784 304 G HN 0.497 nan 8.290 nan 0.000 0.540 305 Q N -0.607 119.162 119.800 -0.053 0.000 2.316 305 Q HA 0.203 4.543 4.340 0.001 0.000 0.235 305 Q C 0.284 176.259 176.000 -0.041 0.000 0.863 305 Q CA 0.365 56.144 55.803 -0.040 0.000 0.939 305 Q CB 1.341 30.059 28.738 -0.033 0.000 1.108 305 Q HN 0.242 nan 8.270 nan 0.000 0.522 306 T N -1.270 113.255 114.554 -0.048 0.000 2.830 306 T HA 0.164 4.514 4.350 0.001 0.000 0.322 306 T C -0.137 174.533 174.700 -0.050 0.000 1.501 306 T CA -0.275 61.800 62.100 -0.042 0.000 1.036 306 T CB 1.501 70.350 68.868 -0.032 0.000 1.379 306 T HN 0.035 nan 8.240 nan 0.000 0.493 307 S N 1.132 116.806 115.700 -0.044 0.000 2.575 307 S HA 0.463 4.934 4.470 0.001 0.000 0.215 307 S C 0.819 175.404 174.600 -0.026 0.000 0.966 307 S CA 0.169 58.343 58.200 -0.043 0.000 0.911 307 S CB 0.294 63.470 63.200 -0.039 0.000 0.780 307 S HN 1.033 nan 8.310 nan 0.000 0.514 308 A N 1.215 124.024 122.820 -0.019 0.000 2.938 308 A HA 0.699 5.020 4.320 0.001 0.000 0.344 308 A C -0.168 177.414 177.584 -0.003 0.000 1.142 308 A CA -0.428 51.605 52.037 -0.008 0.000 0.841 308 A CB 0.458 19.454 19.000 -0.007 0.000 1.083 308 A HN 0.235 nan 8.150 nan 0.000 0.479 309 T N 0.266 114.823 114.554 0.006 0.000 2.932 309 T HA 0.493 4.844 4.350 0.001 0.000 0.318 309 T C -0.419 174.311 174.700 0.051 0.000 1.265 309 T CA -0.155 61.960 62.100 0.025 0.000 1.036 309 T CB 1.242 70.131 68.868 0.035 0.000 1.209 309 T HN 0.307 nan 8.240 nan 0.000 0.484 310 T N 3.730 118.324 114.554 0.067 0.000 2.851 310 T HA 0.332 4.683 4.350 0.001 0.000 0.298 310 T C 0.381 175.175 174.700 0.157 0.000 0.977 310 T CA -0.356 61.795 62.100 0.086 0.000 1.126 310 T CB 0.351 69.265 68.868 0.076 0.000 0.916 310 T HN 0.526 nan 8.240 nan 0.000 0.529 311 L N 5.348 126.631 121.223 0.099 0.000 2.433 311 L HA 0.350 4.690 4.340 0.001 0.000 0.284 311 L C -0.941 176.040 176.870 0.185 0.000 1.120 311 L CA -0.270 54.618 54.840 0.081 0.000 0.879 311 L CB -0.076 41.854 42.059 -0.214 0.000 1.232 311 L HN 0.369 nan 8.230 nan 0.000 0.454 312 V N 3.576 123.657 119.914 0.278 0.000 2.448 312 V HA 0.374 4.494 4.120 0.001 0.000 0.295 312 V C 0.362 176.610 176.094 0.256 0.000 1.025 312 V CA -0.541 61.891 62.300 0.220 0.000 0.859 312 V CB 2.012 33.921 31.823 0.144 0.000 0.988 312 V HN 0.796 nan 8.190 nan 0.000 0.431 313 T N 1.369 116.064 114.554 0.234 0.000 2.875 313 T HA 0.531 4.882 4.350 0.001 0.000 0.284 313 T C 0.275 175.108 174.700 0.222 0.000 0.995 313 T CA -0.443 61.810 62.100 0.255 0.000 1.060 313 T CB 1.410 70.411 68.868 0.221 0.000 0.967 313 T HN 0.801 nan 8.240 nan 0.000 0.476 314 S N 2.816 118.636 115.700 0.201 0.000 2.585 314 S HA 0.356 4.826 4.470 0.001 0.000 0.273 314 S C -2.640 172.029 174.600 0.116 0.000 1.339 314 S CA -1.155 57.104 58.200 0.098 0.000 1.028 314 S CB -0.423 62.870 63.200 0.156 0.000 0.906 314 S HN 0.618 nan 8.310 nan 0.000 0.528 315 P HA 0.189 nan 4.420 nan 0.000 0.264 315 P C -0.984 176.390 177.300 0.123 0.000 1.193 315 P CA -0.015 62.989 63.100 -0.159 0.000 0.763 315 P CB 0.006 31.423 31.700 -0.471 0.000 0.810 316 F N 3.541 123.519 119.950 0.046 0.000 2.444 316 F HA 0.458 4.986 4.527 0.001 0.000 0.342 316 F C -0.441 175.457 175.800 0.163 0.000 1.121 316 F CA -0.314 57.776 58.000 0.151 0.000 0.997 316 F CB 1.094 40.219 39.000 0.209 0.000 1.130 316 F HN 0.077 nan 8.300 nan 0.000 0.454 317 T N 8.134 122.402 114.554 -0.476 0.000 2.779 317 T HA 0.574 4.924 4.350 0.001 0.000 0.280 317 T C -0.844 173.424 174.700 -0.720 0.000 0.987 317 T CA -0.207 61.632 62.100 -0.436 0.000 0.966 317 T CB 0.447 69.267 68.868 -0.079 0.000 0.933 317 T HN 0.467 nan 8.240 nan 0.000 0.442 318 F N 0.771 120.270 119.950 -0.751 0.000 2.664 318 F HA 0.867 5.394 4.527 0.001 0.000 0.329 318 F C -1.658 173.876 175.800 -0.444 0.000 1.090 318 F CA -1.707 56.030 58.000 -0.437 0.000 0.978 318 F CB 1.297 40.142 39.000 -0.259 0.000 1.378 318 F HN 0.382 nan 8.300 nan 0.000 0.495 319 Y N 0.460 120.813 120.300 0.089 0.000 2.477 319 Y HA 0.594 5.145 4.550 0.001 0.000 0.347 319 Y C -1.085 174.924 175.900 0.182 0.000 0.981 319 Y CA -1.068 57.011 58.100 -0.034 0.000 1.033 319 Y CB 2.141 40.594 38.460 -0.011 0.000 1.245 319 Y HN 0.687 nan 8.280 nan 0.000 0.455 320 Y N -0.542 119.874 120.300 0.192 0.000 2.571 320 Y HA 0.712 5.262 4.550 0.001 0.000 0.341 320 Y C -1.363 174.693 175.900 0.260 0.000 1.076 320 Y CA -2.117 56.132 58.100 0.248 0.000 1.029 320 Y CB 0.749 39.239 38.460 0.049 0.000 1.308 320 Y HN 0.459 nan 8.280 nan 0.000 0.461 321 I N 4.896 125.821 120.570 0.590 0.000 2.533 321 I HA 0.225 4.395 4.170 0.001 0.000 0.284 321 I C 0.503 176.855 176.117 0.391 0.000 1.109 321 I CA -0.263 61.229 61.300 0.319 0.000 1.412 321 I CB 0.465 38.551 38.000 0.143 0.000 1.396 321 I HN 0.706 nan 8.210 nan 0.000 0.543 322 R N 4.818 125.428 120.500 0.183 0.000 2.500 322 R HA 0.391 4.732 4.340 0.001 0.000 0.275 322 R C -0.285 176.074 176.300 0.098 0.000 1.051 322 R CA -0.762 55.436 56.100 0.163 0.000 1.088 322 R CB 1.094 31.390 30.300 -0.008 0.000 1.063 322 R HN 0.462 nan 8.270 nan 0.000 0.511 323 E N 1.102 121.345 120.200 0.073 0.000 2.422 323 E HA -0.005 4.345 4.350 0.001 0.000 0.260 323 E C -0.806 175.795 176.600 0.001 0.000 1.108 323 E CA 0.129 56.556 56.400 0.045 0.000 0.943 323 E CB 0.655 30.341 29.700 -0.023 0.000 0.961 323 E HN 0.468 nan 8.360 nan 0.000 0.443 324 D N 2.328 122.742 120.400 0.023 0.000 2.253 324 D HA 0.147 4.788 4.640 0.001 0.000 0.249 324 D C -0.352 175.955 176.300 0.011 0.000 1.049 324 D CA -0.331 53.670 54.000 0.002 0.000 0.929 324 D CB 0.791 41.599 40.800 0.013 0.000 1.176 324 D HN 0.434 nan 8.370 nan 0.000 0.437 325 D N 0.000 120.396 120.400 -0.006 0.000 6.856 325 D HA 0.000 4.641 4.640 0.001 0.000 0.175 325 D CA 0.000 54.007 54.000 0.012 0.000 0.868 325 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683