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 3n0i_1_A DATA FIRST_RESID 182 DATA SEQUENCE DTRTLWTTPD TSPNCTIAQD KDSKLTLVLT KCGSQILANV SLIVVAGKYH DATA SEQUENCE IINNKTNPKI KSFTIKLLFN KNGVLLDNSN LGKAYWNFRS GNSNVSTAYE DATA SEQUENCE KAIGFMPNLV AYPKPSNSKK YARDIVYGTI YLGGKPDQPA VIKTTFNQET DATA SEQUENCE GCEYSITFNF SWSKTYENVE FETTSFTFSY IAQE 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 182 D HA 0.000 nan 4.640 nan 0.000 0.175 182 D C 0.000 176.240 176.300 -0.100 0.000 2.045 182 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 182 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 183 T N -0.033 114.485 114.554 -0.060 0.000 3.129 183 T HA 0.326 4.674 4.350 -0.003 0.000 0.267 183 T C 0.639 175.336 174.700 -0.005 0.000 1.018 183 T CA 0.109 62.175 62.100 -0.057 0.000 0.903 183 T CB -0.308 68.524 68.868 -0.061 0.000 1.067 183 T HN 0.358 nan 8.240 nan 0.000 0.549 184 R N 0.711 121.269 120.500 0.096 0.000 2.580 184 R HA 0.520 4.858 4.340 -0.003 0.000 0.267 184 R C -0.372 176.076 176.300 0.247 0.000 1.125 184 R CA -0.198 55.992 56.100 0.150 0.000 1.188 184 R CB 0.640 31.019 30.300 0.132 0.000 1.155 184 R HN 0.097 nan 8.270 nan 0.000 0.586 185 T N 1.797 116.384 114.554 0.054 0.000 2.792 185 T HA 0.333 4.681 4.350 -0.003 0.000 0.280 185 T C -1.276 173.208 174.700 -0.360 0.000 0.990 185 T CA -0.572 61.461 62.100 -0.113 0.000 0.960 185 T CB 1.071 69.749 68.868 -0.317 0.000 0.939 185 T HN 0.127 nan 8.240 nan 0.000 0.439 186 L N 6.351 127.234 121.223 -0.567 0.000 2.313 186 L HA 0.882 5.220 4.340 -0.003 0.000 0.283 186 L C -1.400 175.105 176.870 -0.607 0.000 1.013 186 L CA -0.286 53.929 54.840 -1.042 0.000 0.816 186 L CB 0.578 41.645 42.059 -1.654 0.000 1.236 186 L HN 0.780 nan 8.230 nan 0.000 0.419 187 W N 2.776 123.602 121.300 -0.790 0.000 2.988 187 W HA 0.488 5.146 4.660 -0.003 0.000 0.355 187 W C -0.053 176.438 176.519 -0.047 0.000 1.233 187 W CA -0.518 56.651 57.345 -0.293 0.000 1.176 187 W CB 0.186 29.600 29.460 -0.077 0.000 1.477 187 W HN 0.521 nan 8.180 nan 0.000 0.582 188 T N -1.338 113.406 114.554 0.318 0.000 3.129 188 T HA 0.298 4.646 4.350 -0.003 0.000 0.251 188 T C 0.807 175.374 174.700 -0.222 0.000 1.117 188 T CA 1.001 63.227 62.100 0.211 0.000 1.034 188 T CB -1.129 67.871 68.868 0.219 0.000 0.968 188 T HN 1.655 nan 8.240 nan 0.000 0.526 189 T N -0.588 113.383 114.554 -0.973 0.000 0.541 189 T HA -0.086 4.262 4.350 -0.003 0.000 0.774 189 T C -2.719 171.418 174.700 -0.939 0.000 0.992 189 T CA -0.061 61.241 62.100 -1.331 0.000 4.077 189 T CB -1.524 67.005 68.868 -0.564 0.000 2.303 189 T HN 0.235 nan 8.240 nan 0.000 0.398 190 P HA 0.242 nan 4.420 nan 0.000 0.266 190 P C 0.193 177.345 177.300 -0.247 0.000 1.381 190 P CA 0.478 63.319 63.100 -0.431 0.000 0.940 190 P CB -0.268 31.234 31.700 -0.330 0.000 1.435 191 D N -0.101 120.144 120.400 -0.258 0.000 2.414 191 D HA 0.070 4.708 4.640 -0.003 0.000 0.259 191 D C 0.872 177.088 176.300 -0.141 0.000 1.269 191 D CA -0.032 53.861 54.000 -0.178 0.000 1.028 191 D CB -0.416 40.268 40.800 -0.194 0.000 1.093 191 D HN -0.101 nan 8.370 nan 0.000 0.545 192 T N -4.258 110.228 114.554 -0.113 0.000 3.174 192 T HA 0.208 4.556 4.350 -0.003 0.000 0.269 192 T C 0.539 175.184 174.700 -0.092 0.000 1.017 192 T CA -0.508 61.539 62.100 -0.087 0.000 0.899 192 T CB -0.539 68.291 68.868 -0.063 0.000 1.077 192 T HN 0.330 nan 8.240 nan 0.000 0.552 193 S N 3.350 118.978 115.700 -0.120 0.000 2.488 193 S HA 0.339 4.807 4.470 -0.003 0.000 0.278 193 S C -2.514 172.030 174.600 -0.093 0.000 1.259 193 S CA -1.262 56.867 58.200 -0.118 0.000 1.061 193 S CB -0.002 63.094 63.200 -0.174 0.000 0.910 193 S HN 0.175 nan 8.310 nan 0.000 0.491 194 P HA 0.108 nan 4.420 nan 0.000 0.262 194 P C -0.161 177.127 177.300 -0.020 0.000 1.182 194 P CA 0.189 63.259 63.100 -0.050 0.000 0.761 194 P CB 0.269 31.936 31.700 -0.055 0.000 0.795 195 N N 1.132 119.831 118.700 -0.002 0.000 2.167 195 N HA 0.102 4.840 4.740 -0.003 0.000 0.234 195 N C -1.073 174.457 175.510 0.033 0.000 1.312 195 N CA -0.157 52.919 53.050 0.044 0.000 0.861 195 N CB -0.291 38.239 38.487 0.072 0.000 1.217 195 N HN 0.283 nan 8.380 nan 0.000 0.504 196 C N 0.192 119.494 119.300 0.003 0.000 2.985 196 C HA 0.754 5.212 4.460 -0.003 0.000 0.314 196 C C -1.209 173.766 174.990 -0.026 0.000 1.215 196 C CA -0.047 58.967 59.018 -0.007 0.000 1.414 196 C CB 1.122 28.858 27.740 -0.006 0.000 1.842 196 C HN 0.360 nan 8.230 nan 0.000 0.477 197 T N 5.801 120.341 114.554 -0.023 0.000 2.912 197 T HA 0.405 4.754 4.350 -0.003 0.000 0.326 197 T C 0.806 175.488 174.700 -0.030 0.000 1.080 197 T CA -0.176 61.907 62.100 -0.029 0.000 1.000 197 T CB 0.783 69.640 68.868 -0.019 0.000 1.008 197 T HN 0.577 nan 8.240 nan 0.000 0.473 198 I N 1.245 121.781 120.570 -0.056 0.000 2.522 198 I HA 0.197 4.365 4.170 -0.003 0.000 0.240 198 I C 2.323 178.442 176.117 0.003 0.000 1.078 198 I CA 0.438 61.699 61.300 -0.066 0.000 1.422 198 I CB -0.067 37.786 38.000 -0.245 0.000 1.188 198 I HN 0.630 nan 8.210 nan 0.000 0.442 199 A N -0.300 122.533 122.820 0.021 0.000 2.026 199 A HA 0.210 4.528 4.320 -0.003 0.000 0.201 199 A C 0.719 178.304 177.584 0.001 0.000 1.318 199 A CA 0.088 52.155 52.037 0.049 0.000 0.857 199 A CB 0.165 19.196 19.000 0.052 0.000 0.939 199 A HN 0.489 nan 8.150 nan 0.000 0.476 200 Q N -0.503 119.285 119.800 -0.020 0.000 2.501 200 Q HA 0.477 4.815 4.340 -0.003 0.000 0.288 200 Q C -1.737 174.244 176.000 -0.031 0.000 1.051 200 Q CA -0.868 54.919 55.803 -0.026 0.000 0.788 200 Q CB 0.852 29.570 28.738 -0.034 0.000 1.469 200 Q HN 0.017 nan 8.270 nan 0.000 0.416 201 D N 0.924 121.308 120.400 -0.026 0.000 2.531 201 D HA 0.004 4.642 4.640 -0.003 0.000 0.239 201 D C -0.634 175.648 176.300 -0.031 0.000 1.144 201 D CA 0.826 54.812 54.000 -0.023 0.000 0.869 201 D CB 0.365 41.155 40.800 -0.017 0.000 1.160 201 D HN 0.584 nan 8.370 nan 0.000 0.484 202 K N 1.996 122.380 120.400 -0.028 0.000 3.077 202 K HA -0.200 4.118 4.320 -0.003 0.000 0.264 202 K C 0.002 176.568 176.600 -0.058 0.000 1.008 202 K CA 1.010 57.277 56.287 -0.033 0.000 0.740 202 K CB -1.009 31.478 32.500 -0.021 0.000 1.273 202 K HN 0.624 nan 8.250 nan 0.000 0.477 203 D N -1.442 118.917 120.400 -0.069 0.000 2.340 203 D HA 0.014 4.652 4.640 -0.003 0.000 0.220 203 D C 0.079 176.307 176.300 -0.119 0.000 1.039 203 D CA 0.607 54.547 54.000 -0.100 0.000 0.866 203 D CB 0.193 40.937 40.800 -0.094 0.000 0.913 203 D HN 0.255 nan 8.370 nan 0.000 0.523 204 S N -1.651 113.992 115.700 -0.095 0.000 2.565 204 S HA 0.527 4.995 4.470 -0.003 0.000 0.269 204 S C -1.117 173.447 174.600 -0.060 0.000 1.153 204 S CA -1.257 56.888 58.200 -0.091 0.000 0.835 204 S CB 2.217 65.347 63.200 -0.116 0.000 1.122 204 S HN 0.024 nan 8.310 nan 0.000 0.462 205 K N 1.374 121.743 120.400 -0.052 0.000 2.316 205 K HA 0.600 4.918 4.320 -0.003 0.000 0.267 205 K C -1.351 175.238 176.600 -0.019 0.000 1.025 205 K CA -0.818 55.448 56.287 -0.035 0.000 0.896 205 K CB 0.769 33.242 32.500 -0.045 0.000 1.124 205 K HN 0.667 nan 8.250 nan 0.000 0.451 206 L N 4.394 125.617 121.223 -0.000 0.000 2.278 206 L HA 0.425 4.763 4.340 -0.003 0.000 0.287 206 L C -0.909 175.983 176.870 0.036 0.000 1.072 206 L CA 0.472 55.322 54.840 0.016 0.000 0.819 206 L CB 1.025 43.101 42.059 0.029 0.000 1.176 206 L HN 0.704 nan 8.230 nan 0.000 0.435 207 T N 6.810 121.387 114.554 0.038 0.000 2.738 207 T HA 0.523 4.871 4.350 -0.003 0.000 0.298 207 T C -0.704 174.065 174.700 0.115 0.000 0.962 207 T CA -0.153 61.979 62.100 0.054 0.000 0.972 207 T CB 0.556 69.438 68.868 0.023 0.000 0.928 207 T HN 0.438 nan 8.240 nan 0.000 0.474 208 L N 5.168 126.517 121.223 0.209 0.000 2.409 208 L HA 0.738 5.076 4.340 -0.003 0.000 0.272 208 L C -1.303 175.826 176.870 0.432 0.000 0.980 208 L CA -0.656 54.375 54.840 0.318 0.000 0.826 208 L CB 1.874 44.161 42.059 0.381 0.000 1.268 208 L HN 0.411 nan 8.230 nan 0.000 0.407 209 V N 6.347 126.474 119.914 0.355 0.000 2.443 209 V HA 0.491 4.609 4.120 -0.003 0.000 0.293 209 V C -0.459 175.782 176.094 0.244 0.000 1.021 209 V CA -0.506 61.999 62.300 0.342 0.000 0.848 209 V CB 1.647 33.659 31.823 0.314 0.000 0.998 209 V HN 0.585 nan 8.190 nan 0.000 0.424 210 L N 4.303 125.670 121.223 0.239 0.000 2.298 210 L HA 0.637 4.975 4.340 -0.003 0.000 0.284 210 L C -0.085 176.909 176.870 0.207 0.000 1.013 210 L CA -0.148 54.829 54.840 0.229 0.000 0.824 210 L CB 1.939 44.238 42.059 0.399 0.000 1.221 210 L HN 0.563 nan 8.230 nan 0.000 0.418 211 T N 2.454 117.063 114.554 0.090 0.000 2.786 211 T HA 0.225 4.573 4.350 -0.003 0.000 0.283 211 T C -0.238 174.407 174.700 -0.091 0.000 0.992 211 T CA -0.614 61.519 62.100 0.054 0.000 0.954 211 T CB 1.714 70.569 68.868 -0.021 0.000 0.934 211 T HN 0.372 nan 8.240 nan 0.000 0.440 212 K N 2.430 122.727 120.400 -0.171 0.000 2.316 212 K HA 0.314 4.632 4.320 -0.003 0.000 0.289 212 K C -0.787 175.658 176.600 -0.258 0.000 1.070 212 K CA -0.515 55.513 56.287 -0.431 0.000 0.928 212 K CB 0.026 32.047 32.500 -0.798 0.000 1.039 212 K HN 0.662 nan 8.250 nan 0.000 0.480 213 C N 5.088 124.242 119.300 -0.243 0.000 2.376 213 C HA 0.454 4.912 4.460 -0.003 0.000 0.341 213 C C 1.083 175.964 174.990 -0.181 0.000 1.106 213 C CA -0.478 58.434 59.018 -0.176 0.000 1.631 213 C CB -0.963 26.690 27.740 -0.144 0.000 1.649 213 C HN 1.199 nan 8.230 nan 0.000 0.456 214 G N 2.734 111.424 108.800 -0.183 0.000 2.629 214 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.313 214 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.313 214 G C 1.354 176.143 174.900 -0.186 0.000 1.217 214 G CA 0.770 45.773 45.100 -0.163 0.000 0.994 214 G HN 0.836 nan 8.290 nan 0.000 0.549 215 S N 0.672 116.284 115.700 -0.147 0.000 2.603 215 S HA 0.193 4.661 4.470 -0.003 0.000 0.229 215 S C 0.931 175.432 174.600 -0.164 0.000 0.972 215 S CA 1.866 59.983 58.200 -0.139 0.000 0.935 215 S CB -0.253 62.888 63.200 -0.099 0.000 0.769 215 S HN 0.560 nan 8.310 nan 0.000 0.536 216 Q N 0.515 120.193 119.800 -0.203 0.000 2.394 216 Q HA 0.482 4.820 4.340 -0.003 0.000 0.273 216 Q C -1.388 174.389 176.000 -0.373 0.000 1.089 216 Q CA -0.862 54.787 55.803 -0.257 0.000 0.812 216 Q CB 1.697 30.327 28.738 -0.180 0.000 1.353 216 Q HN 0.230 nan 8.270 nan 0.000 0.438 217 I N 2.648 122.868 120.570 -0.584 0.000 2.336 217 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 217 I C -0.494 175.312 176.117 -0.518 0.000 0.991 217 I CA -0.723 60.188 61.300 -0.649 0.000 1.227 217 I CB 1.024 38.389 38.000 -1.058 0.000 1.366 217 I HN 0.476 nan 8.210 nan 0.000 0.466 218 L N 6.998 128.028 121.223 -0.321 0.000 2.260 218 L HA 0.679 5.017 4.340 -0.003 0.000 0.289 218 L C 0.027 176.742 176.870 -0.258 0.000 1.057 218 L CA -0.049 54.637 54.840 -0.256 0.000 0.811 218 L CB 0.767 42.726 42.059 -0.167 0.000 1.184 218 L HN 0.702 nan 8.230 nan 0.000 0.429 219 A N 5.175 127.733 122.820 -0.436 0.000 2.330 219 A HA 0.634 4.952 4.320 -0.003 0.000 0.327 219 A C -0.755 176.576 177.584 -0.422 0.000 1.155 219 A CA -0.706 51.033 52.037 -0.497 0.000 0.803 219 A CB 0.737 19.098 19.000 -1.064 0.000 1.208 219 A HN 0.755 nan 8.150 nan 0.000 0.477 220 N N 1.547 120.179 118.700 -0.113 0.000 2.352 220 N HA 0.525 5.263 4.740 -0.003 0.000 0.291 220 N C -2.206 173.389 175.510 0.140 0.000 1.040 220 N CA -0.141 52.917 53.050 0.012 0.000 0.864 220 N CB 2.067 40.578 38.487 0.040 0.000 1.440 220 N HN 0.507 nan 8.380 nan 0.000 0.483 221 V N 2.374 122.413 119.914 0.208 0.000 2.841 221 V HA 0.737 4.855 4.120 -0.003 0.000 0.310 221 V C -0.850 175.363 176.094 0.198 0.000 1.090 221 V CA -0.239 62.178 62.300 0.196 0.000 0.930 221 V CB 1.987 33.919 31.823 0.181 0.000 1.014 221 V HN 0.892 nan 8.190 nan 0.000 0.425 222 S N 5.954 121.738 115.700 0.141 0.000 2.638 222 S HA 0.898 5.366 4.470 -0.003 0.000 0.274 222 S C -1.579 173.086 174.600 0.109 0.000 1.157 222 S CA -0.803 57.486 58.200 0.149 0.000 0.826 222 S CB 1.945 65.213 63.200 0.114 0.000 1.139 222 S HN 1.255 nan 8.310 nan 0.000 0.474 223 L N 0.695 121.976 121.223 0.097 0.000 2.455 223 L HA 0.730 5.068 4.340 -0.003 0.000 0.264 223 L C -1.911 174.977 176.870 0.030 0.000 0.968 223 L CA -0.617 54.240 54.840 0.027 0.000 0.827 223 L CB 1.673 43.670 42.059 -0.103 0.000 1.317 223 L HN 0.884 nan 8.230 nan 0.000 0.407 224 I N 5.392 125.968 120.570 0.009 0.000 2.410 224 I HA 0.443 4.611 4.170 -0.003 0.000 0.286 224 I C -0.777 175.338 176.117 -0.003 0.000 1.009 224 I CA -0.854 60.456 61.300 0.016 0.000 1.111 224 I CB 1.903 39.899 38.000 -0.006 0.000 1.262 224 I HN 0.229 nan 8.210 nan 0.000 0.443 225 V N 6.845 126.787 119.914 0.046 0.000 2.407 225 V HA 0.142 4.260 4.120 -0.003 0.000 0.278 225 V C 0.855 176.921 176.094 -0.047 0.000 1.037 225 V CA -0.403 61.887 62.300 -0.018 0.000 0.900 225 V CB 1.507 33.321 31.823 -0.014 0.000 0.983 225 V HN 0.687 nan 8.190 nan 0.000 0.459 226 V N 1.282 121.044 119.914 -0.253 0.000 3.645 226 V HA 0.823 4.941 4.120 -0.003 0.000 0.275 226 V C 0.514 176.062 176.094 -0.910 0.000 1.356 226 V CA 0.722 62.690 62.300 -0.554 0.000 1.051 226 V CB 0.107 31.764 31.823 -0.277 0.000 0.828 226 V HN 1.015 nan 8.190 nan 0.000 0.441 227 A N -1.241 121.273 122.820 -0.511 0.000 2.586 227 A HA 0.817 5.135 4.320 -0.003 0.000 0.290 227 A C 0.232 177.756 177.584 -0.100 0.000 1.086 227 A CA 0.127 51.995 52.037 -0.281 0.000 0.665 227 A CB 0.595 19.482 19.000 -0.187 0.000 1.279 227 A HN 2.015 nan 8.150 nan 0.000 0.423 228 G N 0.200 108.973 108.800 -0.045 0.000 2.681 228 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.220 228 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.220 228 G C 0.790 175.644 174.900 -0.075 0.000 1.353 228 G CA 0.791 45.857 45.100 -0.056 0.000 0.872 228 G HN 1.532 nan 8.290 nan 0.000 0.557 229 K N -1.130 119.161 120.400 -0.181 0.000 2.127 229 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 229 K C 1.775 178.084 176.600 -0.484 0.000 1.047 229 K CA 2.570 58.630 56.287 -0.378 0.000 0.927 229 K CB -0.245 31.896 32.500 -0.597 0.000 0.716 229 K HN 0.537 nan 8.250 nan 0.000 0.450 230 Y N -1.116 119.107 120.300 -0.127 0.000 2.485 230 Y HA 0.076 4.624 4.550 -0.003 0.000 0.260 230 Y C 1.788 177.636 175.900 -0.086 0.000 1.173 230 Y CA -0.030 57.954 58.100 -0.193 0.000 1.252 230 Y CB -0.125 37.955 38.460 -0.633 0.000 1.123 230 Y HN 0.250 nan 8.280 nan 0.000 0.524 231 H N -0.001 119.046 119.070 -0.038 0.000 2.299 231 H HA 0.006 4.560 4.556 -0.004 0.000 0.302 231 H C -0.031 175.308 175.328 0.018 0.000 1.078 231 H CA 0.943 56.983 56.048 -0.013 0.000 1.323 231 H CB 0.371 30.111 29.762 -0.036 0.000 1.381 231 H HN -0.061 nan 8.280 nan 0.000 0.498 232 I N 2.883 123.400 120.570 -0.088 0.000 2.411 232 I HA 0.161 4.329 4.170 -0.003 0.000 0.284 232 I C -0.481 175.623 176.117 -0.021 0.000 1.012 232 I CA -0.689 60.520 61.300 -0.152 0.000 1.119 232 I CB 1.456 39.328 38.000 -0.214 0.000 1.261 232 I HN 0.165 nan 8.210 nan 0.000 0.448 233 I N 6.016 126.598 120.570 0.019 0.000 2.371 233 I HA 0.252 4.420 4.170 -0.003 0.000 0.290 233 I C 0.388 176.578 176.117 0.122 0.000 1.028 233 I CA -0.109 61.264 61.300 0.121 0.000 1.345 233 I CB 0.592 38.674 38.000 0.136 0.000 1.407 233 I HN 0.486 nan 8.210 nan 0.000 0.501 234 N N 5.721 124.503 118.700 0.138 0.000 2.576 234 N HA 0.239 4.977 4.740 -0.003 0.000 0.269 234 N C -0.015 175.583 175.510 0.147 0.000 1.058 234 N CA -0.268 52.855 53.050 0.121 0.000 0.860 234 N CB 0.555 39.080 38.487 0.065 0.000 1.249 234 N HN 0.442 nan 8.380 nan 0.000 0.525 235 N N 1.516 120.327 118.700 0.185 0.000 2.398 235 N HA 0.080 4.818 4.740 -0.003 0.000 0.188 235 N C 1.025 176.594 175.510 0.098 0.000 1.122 235 N CA 0.243 53.394 53.050 0.169 0.000 0.866 235 N CB 0.785 39.403 38.487 0.218 0.000 0.970 235 N HN 0.438 nan 8.380 nan 0.000 0.462 236 K N -0.087 120.361 120.400 0.081 0.000 2.067 236 K HA -0.019 4.299 4.320 -0.003 0.000 0.203 236 K C 2.110 178.736 176.600 0.044 0.000 1.048 236 K CA 1.502 57.821 56.287 0.053 0.000 0.954 236 K CB -0.069 32.458 32.500 0.045 0.000 0.737 236 K HN 0.270 nan 8.250 nan 0.000 0.444 237 T N -1.144 113.438 114.554 0.046 0.000 2.978 237 T HA -0.003 4.345 4.350 -0.003 0.000 0.262 237 T C 0.592 175.313 174.700 0.036 0.000 1.063 237 T CA 0.612 62.732 62.100 0.034 0.000 1.140 237 T CB -0.101 68.783 68.868 0.027 0.000 0.886 237 T HN -0.005 nan 8.240 nan 0.000 0.470 238 N N 2.003 120.735 118.700 0.054 0.000 2.791 238 N HA 0.333 5.071 4.740 -0.003 0.000 0.265 238 N C -2.454 173.102 175.510 0.077 0.000 1.580 238 N CA -1.490 51.593 53.050 0.056 0.000 0.809 238 N CB 1.914 40.433 38.487 0.055 0.000 1.178 238 N HN 0.184 nan 8.380 nan 0.000 0.499 239 P HA -0.106 nan 4.420 nan 0.000 0.230 239 P C 0.440 177.759 177.300 0.033 0.000 1.158 239 P CA 0.977 64.109 63.100 0.053 0.000 0.769 239 P CB 0.416 32.133 31.700 0.029 0.000 0.807 240 K N -0.465 119.950 120.400 0.025 0.000 2.426 240 K HA 0.163 4.481 4.320 -0.003 0.000 0.193 240 K C 0.837 177.441 176.600 0.008 0.000 1.028 240 K CA 0.029 56.316 56.287 0.001 0.000 1.047 240 K CB 0.025 32.525 32.500 -0.000 0.000 0.821 240 K HN 0.214 nan 8.250 nan 0.000 0.513 241 I N 2.552 123.164 120.570 0.071 0.000 2.311 241 I HA -0.001 4.167 4.170 -0.003 0.000 0.297 241 I C 0.670 176.841 176.117 0.089 0.000 1.131 241 I CA 0.269 61.662 61.300 0.155 0.000 1.289 241 I CB 0.301 38.434 38.000 0.223 0.000 1.446 241 I HN -0.059 nan 8.210 nan 0.000 0.524 242 K N 3.263 123.503 120.400 -0.266 0.000 2.521 242 K HA 0.241 4.559 4.320 -0.003 0.000 0.213 242 K C -0.066 175.750 176.600 -1.307 0.000 1.223 242 K CA 0.134 55.824 56.287 -0.995 0.000 1.013 242 K CB 0.946 33.100 32.500 -0.577 0.000 1.017 242 K HN 0.640 nan 8.250 nan 0.000 0.591 243 S N 0.035 115.371 115.700 -0.606 0.000 2.578 243 S HA 0.754 5.222 4.470 -0.003 0.000 0.272 243 S C -0.992 173.541 174.600 -0.111 0.000 1.145 243 S CA -1.049 56.917 58.200 -0.389 0.000 0.835 243 S CB 1.331 64.355 63.200 -0.294 0.000 1.104 243 S HN 0.124 nan 8.310 nan 0.000 0.458 244 F N -1.952 117.883 119.950 -0.193 0.000 2.741 244 F HA 0.868 5.393 4.527 -0.004 0.000 0.311 244 F C -1.259 174.482 175.800 -0.100 0.000 1.149 244 F CA -0.799 57.022 58.000 -0.299 0.000 0.930 244 F CB 1.178 39.640 39.000 -0.896 0.000 1.312 244 F HN 0.622 nan 8.300 nan 0.000 0.450 245 T N 2.488 117.137 114.554 0.159 0.000 2.886 245 T HA 0.700 5.048 4.350 -0.003 0.000 0.292 245 T C -0.945 173.872 174.700 0.195 0.000 1.012 245 T CA -0.420 61.749 62.100 0.116 0.000 0.982 245 T CB 1.668 70.542 68.868 0.010 0.000 1.018 245 T HN 0.630 nan 8.240 nan 0.000 0.451 246 I N 3.048 123.763 120.570 0.242 0.000 2.418 246 I HA 0.421 4.589 4.170 -0.003 0.000 0.287 246 I C -0.234 175.973 176.117 0.151 0.000 1.008 246 I CA -0.787 60.651 61.300 0.230 0.000 1.104 246 I CB 1.614 39.831 38.000 0.362 0.000 1.264 246 I HN 0.322 nan 8.210 nan 0.000 0.438 247 K N 6.598 127.023 120.400 0.041 0.000 2.270 247 K HA 0.671 4.989 4.320 -0.003 0.000 0.255 247 K C -1.471 175.059 176.600 -0.118 0.000 0.936 247 K CA -0.856 55.397 56.287 -0.057 0.000 0.809 247 K CB 2.409 34.863 32.500 -0.078 0.000 1.131 247 K HN 0.255 nan 8.250 nan 0.000 0.427 248 L N 4.024 125.128 121.223 -0.197 0.000 2.319 248 L HA 0.433 4.771 4.340 -0.003 0.000 0.281 248 L C -0.884 175.663 176.870 -0.539 0.000 1.005 248 L CA -0.241 54.347 54.840 -0.419 0.000 0.828 248 L CB 1.032 42.857 42.059 -0.389 0.000 1.227 248 L HN 0.419 nan 8.230 nan 0.000 0.415 249 L N 3.705 124.571 121.223 -0.595 0.000 2.317 249 L HA 0.637 4.975 4.340 -0.003 0.000 0.281 249 L C -0.914 175.625 176.870 -0.552 0.000 1.024 249 L CA -0.412 54.192 54.840 -0.392 0.000 0.810 249 L CB 1.202 43.150 42.059 -0.185 0.000 1.240 249 L HN 0.309 nan 8.230 nan 0.000 0.427 250 F N 0.883 120.912 119.950 0.132 0.000 2.563 250 F HA 0.410 4.935 4.527 -0.003 0.000 0.316 250 F C 0.361 176.294 175.800 0.221 0.000 1.076 250 F CA -1.027 57.095 58.000 0.204 0.000 0.921 250 F CB 1.494 40.670 39.000 0.293 0.000 1.209 250 F HN 0.535 nan 8.300 nan 0.000 0.462 251 N N 1.548 120.484 118.700 0.393 0.000 2.374 251 N HA 0.128 4.866 4.740 -0.003 0.000 0.284 251 N C 0.811 176.531 175.510 0.350 0.000 1.280 251 N CA -0.512 52.704 53.050 0.277 0.000 0.963 251 N CB 0.269 38.865 38.487 0.183 0.000 1.141 251 N HN 0.724 nan 8.380 nan 0.000 0.565 252 K N -1.138 119.405 120.400 0.238 0.000 2.211 252 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 252 K C 0.100 176.895 176.600 0.324 0.000 1.047 252 K CA 1.429 57.871 56.287 0.258 0.000 0.935 252 K CB -0.336 32.252 32.500 0.147 0.000 0.728 252 K HN 0.358 nan 8.250 nan 0.000 0.452 253 N N 0.446 119.312 118.700 0.277 0.000 2.270 253 N HA 0.068 4.806 4.740 -0.003 0.000 0.198 253 N C 0.527 176.217 175.510 0.300 0.000 1.117 253 N CA 0.846 54.049 53.050 0.255 0.000 0.845 253 N CB 0.981 39.592 38.487 0.207 0.000 0.980 253 N HN 0.553 nan 8.380 nan 0.000 0.486 254 G N 0.059 109.064 108.800 0.341 0.000 2.153 254 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.252 254 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.252 254 G C -0.048 175.201 174.900 0.581 0.000 0.994 254 G CA 0.240 45.514 45.100 0.290 0.000 0.698 254 G HN 0.191 nan 8.290 nan 0.000 0.521 255 V N 1.069 121.292 119.914 0.516 0.000 2.546 255 V HA 0.513 4.631 4.120 -0.003 0.000 0.284 255 V C 1.031 177.396 176.094 0.450 0.000 1.050 255 V CA -0.710 61.812 62.300 0.371 0.000 0.981 255 V CB 1.586 33.467 31.823 0.096 0.000 0.990 255 V HN 0.436 nan 8.190 nan 0.000 0.474 256 L N 6.102 127.574 121.223 0.415 0.000 2.455 256 L HA 0.228 4.566 4.340 -0.003 0.000 0.272 256 L C -0.118 176.745 176.870 -0.012 0.000 1.174 256 L CA 0.766 55.662 54.840 0.093 0.000 0.869 256 L CB 0.142 42.229 42.059 0.046 0.000 1.130 256 L HN 0.477 nan 8.230 nan 0.000 0.474 257 L N 4.539 125.698 121.223 -0.107 0.000 2.375 257 L HA 0.189 4.527 4.340 -0.003 0.000 0.271 257 L C 1.094 177.917 176.870 -0.079 0.000 1.107 257 L CA -0.421 54.380 54.840 -0.064 0.000 0.806 257 L CB 0.795 42.821 42.059 -0.056 0.000 1.146 257 L HN 0.631 nan 8.230 nan 0.000 0.447 258 D N 1.005 121.378 120.400 -0.045 0.000 2.182 258 D HA -0.168 4.470 4.640 -0.003 0.000 0.201 258 D C 1.498 177.771 176.300 -0.045 0.000 0.986 258 D CA 1.129 55.106 54.000 -0.038 0.000 0.847 258 D CB 0.149 40.935 40.800 -0.023 0.000 0.942 258 D HN 0.592 nan 8.370 nan 0.000 0.467 259 N N -0.218 118.453 118.700 -0.049 0.000 2.434 259 N HA -0.041 4.697 4.740 -0.003 0.000 0.196 259 N C -0.075 175.394 175.510 -0.068 0.000 1.183 259 N CA 0.000 53.021 53.050 -0.048 0.000 0.849 259 N CB -0.052 38.412 38.487 -0.038 0.000 0.992 259 N HN -0.139 nan 8.380 nan 0.000 0.460 260 S N 1.005 116.645 115.700 -0.100 0.000 2.593 260 S HA 0.122 4.590 4.470 -0.003 0.000 0.269 260 S C 1.002 175.551 174.600 -0.084 0.000 1.334 260 S CA -0.544 57.578 58.200 -0.130 0.000 1.015 260 S CB 0.762 63.828 63.200 -0.224 0.000 0.912 260 S HN 0.324 nan 8.310 nan 0.000 0.541 261 N N 0.072 118.733 118.700 -0.065 0.000 2.244 261 N HA -0.016 4.722 4.740 -0.003 0.000 0.183 261 N C 0.207 175.699 175.510 -0.031 0.000 1.016 261 N CA 0.345 53.377 53.050 -0.030 0.000 0.866 261 N CB -0.161 38.330 38.487 0.006 0.000 0.980 261 N HN 0.396 nan 8.380 nan 0.000 0.430 262 L N 1.035 122.223 121.223 -0.059 0.000 2.380 262 L HA 0.368 4.706 4.340 -0.003 0.000 0.273 262 L C 0.611 177.454 176.870 -0.045 0.000 1.138 262 L CA -0.322 54.485 54.840 -0.055 0.000 0.832 262 L CB 0.368 42.347 42.059 -0.133 0.000 1.124 262 L HN 0.017 nan 8.230 nan 0.000 0.454 263 G N 3.563 112.372 108.800 0.014 0.000 2.467 263 G HA2 0.180 4.138 3.960 -0.003 0.000 0.257 263 G HA3 0.180 4.138 3.960 -0.003 0.000 0.257 263 G C 0.397 175.342 174.900 0.076 0.000 1.227 263 G CA -0.471 44.652 45.100 0.038 0.000 0.835 263 G HN 0.856 nan 8.290 nan 0.000 0.556 264 K N 1.479 121.912 120.400 0.055 0.000 2.217 264 K HA -0.012 4.306 4.320 -0.003 0.000 0.202 264 K C 2.745 179.395 176.600 0.083 0.000 1.051 264 K CA 0.916 57.257 56.287 0.089 0.000 0.952 264 K CB 0.065 32.583 32.500 0.030 0.000 0.736 264 K HN 0.496 nan 8.250 nan 0.000 0.453 265 A N 0.573 123.398 122.820 0.009 0.000 1.948 265 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 265 A C 1.062 178.428 177.584 -0.363 0.000 1.177 265 A CA 1.400 53.320 52.037 -0.195 0.000 0.636 265 A CB -0.388 18.474 19.000 -0.231 0.000 0.815 265 A HN 0.381 nan 8.150 nan 0.000 0.449 266 Y N -3.056 117.326 120.300 0.137 0.000 2.706 266 Y HA 0.200 4.748 4.550 -0.004 0.000 0.255 266 Y C 0.023 176.063 175.900 0.234 0.000 1.163 266 Y CA -0.856 57.326 58.100 0.136 0.000 1.174 266 Y CB 0.374 38.874 38.460 0.067 0.000 1.200 266 Y HN 0.520 nan 8.280 nan 0.000 0.544 267 W N 3.159 124.562 121.300 0.171 0.000 2.311 267 W HA 0.443 5.101 4.660 -0.003 0.000 0.317 267 W C -1.141 175.516 176.519 0.230 0.000 1.065 267 W CA 0.010 57.474 57.345 0.198 0.000 1.364 267 W CB 0.778 30.352 29.460 0.190 0.000 1.233 267 W HN 0.146 nan 8.180 nan 0.000 0.409 268 N N 3.738 122.296 118.700 -0.238 0.000 3.227 268 N HA 0.288 5.026 4.740 -0.003 0.000 0.241 268 N C -1.524 173.744 175.510 -0.402 0.000 1.480 268 N CA -0.661 52.278 53.050 -0.184 0.000 0.886 268 N CB 0.682 39.234 38.487 0.109 0.000 1.406 268 N HN 0.092 nan 8.380 nan 0.000 0.514 269 F N 1.449 121.251 119.950 -0.246 0.000 2.518 269 F HA 0.280 4.804 4.527 -0.005 0.000 0.359 269 F C 1.714 177.367 175.800 -0.245 0.000 1.118 269 F CA -0.004 57.788 58.000 -0.347 0.000 1.287 269 F CB 0.436 39.250 39.000 -0.310 0.000 1.132 269 F HN 0.273 nan 8.300 nan 0.000 0.587 270 R N 1.531 121.846 120.500 -0.309 0.000 2.590 270 R HA 0.314 4.652 4.340 -0.003 0.000 0.274 270 R C -0.661 175.557 176.300 -0.137 0.000 1.061 270 R CA 0.075 55.895 56.100 -0.467 0.000 1.081 270 R CB 0.579 30.186 30.300 -1.155 0.000 0.984 270 R HN 0.641 nan 8.270 nan 0.000 0.448 271 S N 2.904 118.612 115.700 0.012 0.000 2.737 271 S HA 0.469 4.937 4.470 -0.003 0.000 0.269 271 S C 0.064 174.724 174.600 0.101 0.000 1.150 271 S CA 0.238 58.459 58.200 0.035 0.000 1.077 271 S CB 0.680 63.919 63.200 0.064 0.000 1.075 271 S HN 1.182 nan 8.310 nan 0.000 0.476 272 G N 5.130 113.966 108.800 0.060 0.000 2.611 272 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.301 272 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.301 272 G C 0.303 175.360 174.900 0.261 0.000 1.233 272 G CA 0.457 45.624 45.100 0.112 0.000 0.993 272 G HN 0.692 nan 8.290 nan 0.000 0.553 273 N N 1.253 120.115 118.700 0.270 0.000 2.313 273 N HA 0.351 5.089 4.740 -0.003 0.000 0.207 273 N C 0.660 176.343 175.510 0.287 0.000 1.141 273 N CA 1.034 54.288 53.050 0.341 0.000 0.830 273 N CB 0.835 39.413 38.487 0.151 0.000 1.008 273 N HN 0.526 nan 8.380 nan 0.000 0.481 274 S N -0.569 115.349 115.700 0.363 0.000 3.379 274 S HA 0.490 4.958 4.470 -0.003 0.000 0.273 274 S C -1.001 173.878 174.600 0.465 0.000 1.027 274 S CA -0.532 57.850 58.200 0.303 0.000 1.098 274 S CB 0.686 64.001 63.200 0.191 0.000 1.317 274 S HN 0.028 nan 8.310 nan 0.000 0.715 275 N N 0.391 119.292 118.700 0.334 0.000 2.380 275 N HA 0.440 5.178 4.740 -0.003 0.000 0.290 275 N C -0.961 174.658 175.510 0.181 0.000 1.236 275 N CA -0.426 52.801 53.050 0.295 0.000 0.780 275 N CB 1.478 40.136 38.487 0.285 0.000 1.438 275 N HN 0.556 nan 8.380 nan 0.000 0.491 276 V N -0.379 119.624 119.914 0.148 0.000 2.872 276 V HA 0.108 4.226 4.120 -0.003 0.000 0.307 276 V C 1.422 177.575 176.094 0.100 0.000 1.072 276 V CA -0.011 62.354 62.300 0.108 0.000 1.148 276 V CB 0.494 32.380 31.823 0.104 0.000 0.954 276 V HN 0.836 nan 8.190 nan 0.000 0.490 277 S N 1.697 117.440 115.700 0.072 0.000 2.481 277 S HA -0.002 4.466 4.470 -0.003 0.000 0.231 277 S C 0.842 175.469 174.600 0.046 0.000 0.996 277 S CA 0.591 58.825 58.200 0.056 0.000 0.942 277 S CB -0.528 62.698 63.200 0.044 0.000 0.768 277 S HN 0.923 nan 8.310 nan 0.000 0.520 278 T N 3.106 117.694 114.554 0.057 0.000 2.749 278 T HA 0.687 5.035 4.350 -0.003 0.000 0.287 278 T C 0.110 174.860 174.700 0.084 0.000 0.970 278 T CA -0.307 61.827 62.100 0.055 0.000 0.980 278 T CB 1.305 70.204 68.868 0.053 0.000 0.924 278 T HN 0.491 nan 8.240 nan 0.000 0.456 279 A N 3.767 126.617 122.820 0.049 0.000 2.540 279 A HA 0.348 4.666 4.320 -0.003 0.000 0.239 279 A C 0.120 177.750 177.584 0.076 0.000 1.061 279 A CA -0.287 51.770 52.037 0.033 0.000 0.758 279 A CB -0.499 18.475 19.000 -0.043 0.000 0.991 279 A HN 0.882 nan 8.150 nan 0.000 0.502 280 Y N 0.414 120.780 120.300 0.111 0.000 2.379 280 Y HA 0.422 4.971 4.550 -0.002 0.000 0.337 280 Y C 0.743 176.725 175.900 0.138 0.000 1.238 280 Y CA -0.352 57.849 58.100 0.169 0.000 1.405 280 Y CB 0.684 39.335 38.460 0.319 0.000 1.310 280 Y HN 0.683 nan 8.280 nan 0.000 0.569 281 E N 1.922 122.296 120.200 0.290 0.000 2.340 281 E HA 0.135 4.483 4.350 -0.003 0.000 0.198 281 E C 0.035 176.806 176.600 0.285 0.000 0.961 281 E CA 0.679 57.191 56.400 0.187 0.000 0.905 281 E CB 0.135 29.912 29.700 0.127 0.000 0.884 281 E HN 0.663 nan 8.360 nan 0.000 0.491 282 K N 0.427 121.069 120.400 0.404 0.000 2.482 282 K HA 0.757 5.075 4.320 -0.003 0.000 0.251 282 K C -0.576 176.242 176.600 0.363 0.000 0.936 282 K CA -0.236 56.249 56.287 0.331 0.000 0.791 282 K CB 1.857 34.472 32.500 0.192 0.000 1.213 282 K HN 0.047 nan 8.250 nan 0.000 0.428 283 A N 2.128 125.126 122.820 0.297 0.000 2.897 283 A HA 0.388 4.706 4.320 -0.003 0.000 0.230 283 A C 0.939 178.621 177.584 0.162 0.000 0.896 283 A CA -0.110 52.042 52.037 0.193 0.000 1.114 283 A CB -0.642 18.220 19.000 -0.230 0.000 1.230 283 A HN 0.717 nan 8.150 nan 0.000 0.481 284 I N -0.184 120.460 120.570 0.123 0.000 2.454 284 I HA -0.167 4.001 4.170 -0.003 0.000 0.254 284 I C 2.501 178.601 176.117 -0.028 0.000 1.156 284 I CA 1.636 62.942 61.300 0.010 0.000 1.433 284 I CB -0.036 38.004 38.000 0.067 0.000 1.082 284 I HN 0.489 nan 8.210 nan 0.000 0.432 285 G N 0.268 109.092 108.800 0.039 0.000 2.559 285 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.216 285 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.216 285 G C 1.179 175.939 174.900 -0.234 0.000 1.126 285 G CA 0.274 45.322 45.100 -0.087 0.000 0.778 285 G HN 0.318 nan 8.290 nan 0.000 0.543 286 F N 0.029 119.913 119.950 -0.111 0.000 2.695 286 F HA 0.447 4.971 4.527 -0.004 0.000 0.303 286 F C 1.040 176.799 175.800 -0.067 0.000 1.091 286 F CA -0.264 57.678 58.000 -0.096 0.000 1.300 286 F CB 0.240 39.165 39.000 -0.125 0.000 1.071 286 F HN -0.065 nan 8.300 nan 0.000 0.578 287 M N 0.943 120.491 119.600 -0.086 0.000 2.342 287 M HA 0.321 4.799 4.480 -0.003 0.000 0.332 287 M C -2.486 173.792 176.300 -0.036 0.000 1.166 287 M CA -2.986 52.128 55.300 -0.310 0.000 1.086 287 M CB 0.080 32.052 32.600 -1.047 0.000 1.541 287 M HN -0.279 nan 8.290 nan 0.000 0.462 288 P HA 0.071 nan 4.420 nan 0.000 0.276 288 P C -0.213 177.283 177.300 0.326 0.000 1.235 288 P CA -0.264 62.942 63.100 0.176 0.000 0.772 288 P CB 0.218 31.886 31.700 -0.053 0.000 0.871 289 N N 3.409 122.276 118.700 0.277 0.000 2.411 289 N HA -0.044 4.694 4.740 -0.003 0.000 0.261 289 N C 0.916 176.501 175.510 0.125 0.000 1.248 289 N CA 0.361 53.478 53.050 0.112 0.000 0.885 289 N CB 0.418 38.858 38.487 -0.079 0.000 1.062 289 N HN 0.368 nan 8.380 nan 0.000 0.471 290 L N 3.909 125.236 121.223 0.173 0.000 2.217 290 L HA -0.108 4.231 4.340 -0.003 0.000 0.211 290 L C 2.172 179.075 176.870 0.055 0.000 1.107 290 L CA 0.485 55.412 54.840 0.146 0.000 0.783 290 L CB -0.007 42.127 42.059 0.124 0.000 0.919 290 L HN 0.418 nan 8.230 nan 0.000 0.442 291 V N -0.163 119.749 119.914 -0.003 0.000 2.379 291 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 291 V C 2.703 178.738 176.094 -0.099 0.000 1.044 291 V CA 1.656 63.936 62.300 -0.034 0.000 1.036 291 V CB -0.648 31.151 31.823 -0.041 0.000 0.664 291 V HN 0.450 nan 8.190 nan 0.000 0.453 292 A N -0.846 121.820 122.820 -0.256 0.000 1.902 292 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 292 A C 0.920 178.281 177.584 -0.371 0.000 1.181 292 A CA 1.488 53.213 52.037 -0.519 0.000 0.623 292 A CB -0.350 17.980 19.000 -1.116 0.000 0.818 292 A HN 0.621 nan 8.150 nan 0.000 0.443 293 Y N -0.904 119.455 120.300 0.098 0.000 2.592 293 Y HA 0.413 4.960 4.550 -0.004 0.000 0.354 293 Y C -2.944 173.025 175.900 0.114 0.000 1.063 293 Y CA -3.937 54.240 58.100 0.129 0.000 1.205 293 Y CB 0.096 38.657 38.460 0.168 0.000 1.106 293 Y HN 0.067 nan 8.280 nan 0.000 0.649 294 P HA 0.108 nan 4.420 nan 0.000 0.274 294 P C 0.022 177.389 177.300 0.113 0.000 1.231 294 P CA -0.464 62.714 63.100 0.129 0.000 0.790 294 P CB 1.006 32.768 31.700 0.102 0.000 0.951 295 K N 2.254 122.694 120.400 0.066 0.000 2.336 295 K HA 0.183 4.501 4.320 -0.003 0.000 0.262 295 K C -2.144 174.476 176.600 0.033 0.000 0.992 295 K CA -1.598 54.712 56.287 0.039 0.000 0.927 295 K CB -1.156 31.346 32.500 0.003 0.000 0.956 295 K HN 0.336 nan 8.250 nan 0.000 0.495 296 P HA -0.029 nan 4.420 nan 0.000 0.264 296 P C -0.334 176.969 177.300 0.005 0.000 1.183 296 P CA 0.386 63.490 63.100 0.007 0.000 0.763 296 P CB 0.549 32.246 31.700 -0.005 0.000 0.807 297 S N 1.392 117.094 115.700 0.003 0.000 2.727 297 S HA 0.351 4.819 4.470 -0.003 0.000 0.278 297 S C 0.270 174.866 174.600 -0.006 0.000 1.186 297 S CA -0.654 57.548 58.200 0.002 0.000 0.836 297 S CB 0.569 63.775 63.200 0.011 0.000 1.186 297 S HN 0.336 nan 8.310 nan 0.000 0.499 298 N N 0.278 118.975 118.700 -0.006 0.000 2.336 298 N HA 0.217 4.955 4.740 -0.003 0.000 0.189 298 N C 0.052 175.552 175.510 -0.016 0.000 1.113 298 N CA -0.165 52.877 53.050 -0.013 0.000 0.858 298 N CB -0.094 38.387 38.487 -0.011 0.000 0.970 298 N HN 0.398 nan 8.380 nan 0.000 0.471 299 S N 0.587 116.283 115.700 -0.006 0.000 2.584 299 S HA 0.001 4.469 4.470 -0.003 0.000 0.270 299 S C 0.290 174.863 174.600 -0.045 0.000 1.346 299 S CA -0.614 57.584 58.200 -0.004 0.000 1.018 299 S CB 0.754 63.972 63.200 0.031 0.000 0.899 299 S HN 0.377 nan 8.310 nan 0.000 0.542 300 K N 1.598 121.943 120.400 -0.092 0.000 2.489 300 K HA -0.012 4.306 4.320 -0.003 0.000 0.278 300 K C -0.100 176.315 176.600 -0.308 0.000 1.000 300 K CA 0.076 56.209 56.287 -0.256 0.000 1.012 300 K CB 0.360 32.592 32.500 -0.448 0.000 0.903 300 K HN 0.219 nan 8.250 nan 0.000 0.485 301 K N 4.868 125.108 120.400 -0.266 0.000 2.267 301 K HA 0.105 4.423 4.320 -0.003 0.000 0.282 301 K C -1.295 175.169 176.600 -0.227 0.000 1.078 301 K CA -0.224 55.973 56.287 -0.150 0.000 0.903 301 K CB 0.232 32.686 32.500 -0.076 0.000 1.111 301 K HN 0.437 nan 8.250 nan 0.000 0.475 302 Y N 0.625 120.955 120.300 0.050 0.000 2.335 302 Y HA 0.238 4.786 4.550 -0.003 0.000 0.323 302 Y C 1.353 177.296 175.900 0.072 0.000 1.224 302 Y CA -0.155 57.981 58.100 0.059 0.000 1.241 302 Y CB 1.443 39.943 38.460 0.066 0.000 1.235 302 Y HN 0.658 nan 8.280 nan 0.000 0.492 303 A N 2.039 125.009 122.820 0.250 0.000 2.206 303 A HA -0.052 4.266 4.320 -0.003 0.000 0.211 303 A C 2.002 179.699 177.584 0.189 0.000 1.158 303 A CA 0.552 52.690 52.037 0.169 0.000 0.761 303 A CB -0.651 18.437 19.000 0.148 0.000 0.801 303 A HN 0.885 nan 8.150 nan 0.000 0.473 304 R N 0.605 121.250 120.500 0.242 0.000 2.237 304 R HA -0.123 4.215 4.340 -0.003 0.000 0.219 304 R C 0.595 177.113 176.300 0.364 0.000 1.080 304 R CA 1.403 57.663 56.100 0.266 0.000 0.995 304 R CB -0.634 29.803 30.300 0.229 0.000 0.875 304 R HN 0.437 nan 8.270 nan 0.000 0.462 305 D N 1.038 121.638 120.400 0.334 0.000 2.338 305 D HA 0.016 4.654 4.640 -0.003 0.000 0.239 305 D C 0.347 176.632 176.300 -0.026 0.000 1.095 305 D CA 0.179 54.323 54.000 0.240 0.000 0.888 305 D CB -0.101 40.852 40.800 0.254 0.000 0.899 305 D HN 0.362 nan 8.370 nan 0.000 0.525 306 I N -0.014 120.540 120.570 -0.026 0.000 2.530 306 I HA 0.344 4.512 4.170 -0.003 0.000 0.297 306 I C -0.707 175.344 176.117 -0.111 0.000 1.011 306 I CA -1.286 59.884 61.300 -0.216 0.000 1.107 306 I CB 2.596 40.466 38.000 -0.216 0.000 1.285 306 I HN -0.306 nan 8.210 nan 0.000 0.436 307 V N 5.756 125.515 119.914 -0.257 0.000 2.531 307 V HA 0.375 4.493 4.120 -0.003 0.000 0.301 307 V C -1.014 174.947 176.094 -0.222 0.000 1.034 307 V CA -0.720 61.530 62.300 -0.083 0.000 0.865 307 V CB 1.575 33.411 31.823 0.021 0.000 0.995 307 V HN 0.423 nan 8.190 nan 0.000 0.424 308 Y N 2.196 122.460 120.300 -0.060 0.000 2.334 308 Y HA 0.775 5.323 4.550 -0.004 0.000 0.328 308 Y C 0.820 176.594 175.900 -0.209 0.000 1.130 308 Y CA 0.131 58.143 58.100 -0.147 0.000 1.163 308 Y CB 2.239 40.633 38.460 -0.109 0.000 1.207 308 Y HN 0.774 nan 8.280 nan 0.000 0.471 309 G N 0.510 109.097 108.800 -0.355 0.000 2.695 309 G HA2 0.586 4.544 3.960 -0.003 0.000 0.290 309 G HA3 0.586 4.544 3.960 -0.003 0.000 0.290 309 G C -1.575 172.984 174.900 -0.570 0.000 1.410 309 G CA -0.882 43.675 45.100 -0.905 0.000 0.844 309 G HN 0.381 nan 8.290 nan 0.000 0.478 310 T N 0.572 114.850 114.554 -0.460 0.000 2.824 310 T HA 0.585 4.933 4.350 -0.003 0.000 0.282 310 T C -0.299 174.238 174.700 -0.272 0.000 0.993 310 T CA -0.173 61.745 62.100 -0.304 0.000 0.967 310 T CB 1.270 70.017 68.868 -0.201 0.000 0.960 310 T HN 0.758 nan 8.240 nan 0.000 0.441 311 I N -0.597 119.791 120.570 -0.303 0.000 3.170 311 I HA 0.789 4.957 4.170 -0.003 0.000 0.312 311 I C -1.554 174.278 176.117 -0.475 0.000 1.085 311 I CA -1.818 59.389 61.300 -0.154 0.000 0.999 311 I CB 0.920 38.943 38.000 0.038 0.000 1.233 311 I HN 0.498 nan 8.210 nan 0.000 0.467 312 Y N 1.945 122.221 120.300 -0.040 0.000 2.361 312 Y HA 0.651 5.199 4.550 -0.003 0.000 0.337 312 Y C -0.585 175.202 175.900 -0.187 0.000 0.965 312 Y CA -0.772 57.273 58.100 -0.092 0.000 1.091 312 Y CB 1.822 40.255 38.460 -0.045 0.000 1.182 312 Y HN 0.408 nan 8.280 nan 0.000 0.450 313 L N 2.990 124.078 121.223 -0.224 0.000 2.367 313 L HA 0.345 4.683 4.340 -0.003 0.000 0.275 313 L C 1.214 177.950 176.870 -0.223 0.000 1.129 313 L CA 0.106 54.717 54.840 -0.381 0.000 0.839 313 L CB 0.447 42.104 42.059 -0.669 0.000 1.133 313 L HN 1.063 nan 8.230 nan 0.000 0.453 314 G N 2.255 110.944 108.800 -0.185 0.000 2.187 314 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.261 314 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.261 314 G C 0.985 175.848 174.900 -0.062 0.000 1.000 314 G CA 0.646 45.678 45.100 -0.114 0.000 0.718 314 G HN 1.411 nan 8.290 nan 0.000 0.519 315 G N -1.302 107.480 108.800 -0.030 0.000 2.175 315 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.265 315 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.265 315 G C 0.393 175.283 174.900 -0.016 0.000 0.979 315 G CA 1.274 46.373 45.100 -0.002 0.000 0.663 315 G HN 0.989 nan 8.290 nan 0.000 0.533 316 K N 0.603 120.996 120.400 -0.012 0.000 2.234 316 K HA 0.318 4.636 4.320 -0.003 0.000 0.282 316 K C -1.287 175.319 176.600 0.010 0.000 1.039 316 K CA -1.498 54.779 56.287 -0.017 0.000 0.928 316 K CB 1.952 34.438 32.500 -0.024 0.000 1.039 316 K HN -0.003 nan 8.250 nan 0.000 0.470 317 P HA -0.158 nan 4.420 nan 0.000 0.223 317 P C 0.234 177.563 177.300 0.049 0.000 1.151 317 P CA 1.190 64.174 63.100 -0.194 0.000 0.787 317 P CB 0.170 31.764 31.700 -0.177 0.000 0.788 318 D N -0.935 119.526 120.400 0.101 0.000 2.336 318 D HA -0.039 4.599 4.640 -0.003 0.000 0.228 318 D C 0.466 176.911 176.300 0.241 0.000 1.120 318 D CA 0.106 54.203 54.000 0.160 0.000 0.839 318 D CB -0.493 40.370 40.800 0.104 0.000 0.932 318 D HN 0.211 nan 8.370 nan 0.000 0.509 319 Q N 1.296 121.254 119.800 0.262 0.000 2.773 319 Q HA 0.251 4.589 4.340 -0.003 0.000 0.373 319 Q C -2.501 173.564 176.000 0.109 0.000 0.940 319 Q CA -1.659 54.240 55.803 0.161 0.000 1.015 319 Q CB 1.808 30.435 28.738 -0.186 0.000 1.349 319 Q HN 0.250 nan 8.270 nan 0.000 0.413 320 P HA 0.218 nan 4.420 nan 0.000 0.275 320 P C -0.897 176.377 177.300 -0.045 0.000 1.228 320 P CA 0.047 62.970 63.100 -0.296 0.000 0.786 320 P CB 1.428 33.036 31.700 -0.155 0.000 0.927 321 A N 2.587 125.311 122.820 -0.159 0.000 2.475 321 A HA 0.553 4.871 4.320 -0.003 0.000 0.301 321 A C -0.883 176.705 177.584 0.007 0.000 1.059 321 A CA -0.715 51.383 52.037 0.100 0.000 0.710 321 A CB 1.418 20.541 19.000 0.205 0.000 1.288 321 A HN 0.284 nan 8.150 nan 0.000 0.408 322 V N 2.591 122.551 119.914 0.076 0.000 2.432 322 V HA 0.340 4.458 4.120 -0.003 0.000 0.275 322 V C 0.060 176.081 176.094 -0.122 0.000 1.043 322 V CA -0.185 62.096 62.300 -0.032 0.000 0.925 322 V CB 1.259 33.095 31.823 0.021 0.000 0.985 322 V HN 0.726 nan 8.190 nan 0.000 0.466 323 I N 5.597 125.995 120.570 -0.287 0.000 2.328 323 I HA 0.439 4.607 4.170 -0.003 0.000 0.287 323 I C 0.024 175.875 176.117 -0.443 0.000 1.012 323 I CA -0.435 60.551 61.300 -0.524 0.000 1.195 323 I CB 0.537 38.194 38.000 -0.573 0.000 1.350 323 I HN 0.626 nan 8.210 nan 0.000 0.464 324 K N 6.223 126.333 120.400 -0.482 0.000 2.293 324 K HA 0.422 4.740 4.320 -0.003 0.000 0.267 324 K C -1.045 175.205 176.600 -0.583 0.000 1.010 324 K CA -0.390 55.530 56.287 -0.611 0.000 0.875 324 K CB 1.163 33.284 32.500 -0.632 0.000 1.106 324 K HN 0.564 nan 8.250 nan 0.000 0.450 325 T N 2.989 117.148 114.554 -0.658 0.000 2.771 325 T HA 0.291 4.639 4.350 -0.003 0.000 0.281 325 T C -0.766 173.333 174.700 -1.002 0.000 0.982 325 T CA -0.425 61.178 62.100 -0.828 0.000 0.978 325 T CB 1.497 69.802 68.868 -0.938 0.000 0.930 325 T HN 0.492 nan 8.240 nan 0.000 0.447 326 T N 3.526 117.481 114.554 -0.999 0.000 2.824 326 T HA 0.590 4.938 4.350 -0.003 0.000 0.282 326 T C -0.805 173.331 174.700 -0.940 0.000 0.993 326 T CA -0.546 61.038 62.100 -0.859 0.000 0.967 326 T CB 0.534 69.111 68.868 -0.485 0.000 0.960 326 T HN 0.308 nan 8.240 nan 0.000 0.441 327 F N 2.499 122.227 119.950 -0.369 0.000 2.420 327 F HA 0.412 4.937 4.527 -0.003 0.000 0.342 327 F C 1.092 176.818 175.800 -0.124 0.000 1.113 327 F CA -1.227 56.570 58.000 -0.339 0.000 1.059 327 F CB 0.548 39.158 39.000 -0.649 0.000 1.128 327 F HN 0.492 nan 8.300 nan 0.000 0.475 328 N N 1.778 120.561 118.700 0.138 0.000 2.740 328 N HA -0.195 4.543 4.740 -0.003 0.000 0.248 328 N C 0.436 175.987 175.510 0.070 0.000 1.062 328 N CA 0.506 53.647 53.050 0.152 0.000 0.704 328 N CB -0.759 37.872 38.487 0.239 0.000 0.968 328 N HN 0.623 nan 8.380 nan 0.000 0.547 329 Q N -0.649 119.151 119.800 0.000 0.000 2.217 329 Q HA 0.135 4.473 4.340 -0.003 0.000 0.217 329 Q C -0.048 175.932 176.000 -0.033 0.000 0.844 329 Q CA 0.286 56.074 55.803 -0.024 0.000 0.957 329 Q CB 0.775 29.476 28.738 -0.063 0.000 1.127 329 Q HN 0.375 nan 8.270 nan 0.000 0.503 330 E N 1.625 121.809 120.200 -0.027 0.000 2.277 330 E HA 0.211 4.559 4.350 -0.003 0.000 0.274 330 E C 0.319 176.911 176.600 -0.014 0.000 1.022 330 E CA -0.091 56.291 56.400 -0.030 0.000 0.853 330 E CB 1.366 31.042 29.700 -0.040 0.000 1.086 330 E HN 0.106 nan 8.360 nan 0.000 0.397 331 T N -2.674 111.869 114.554 -0.019 0.000 2.862 331 T HA 0.498 4.846 4.350 -0.003 0.000 0.276 331 T C 0.985 175.677 174.700 -0.013 0.000 0.974 331 T CA -0.142 61.949 62.100 -0.014 0.000 0.966 331 T CB 1.067 69.926 68.868 -0.015 0.000 1.072 331 T HN 0.632 nan 8.240 nan 0.000 0.538 332 G N -0.246 108.549 108.800 -0.009 0.000 2.221 332 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.265 332 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.265 332 G C 0.335 175.236 174.900 0.002 0.000 1.041 332 G CA 0.238 45.335 45.100 -0.006 0.000 0.807 332 G HN 1.958 nan 8.290 nan 0.000 0.502 333 C N -3.818 115.486 119.300 0.008 0.000 3.306 333 C HA 0.831 5.289 4.460 -0.003 0.000 0.335 333 C C 0.843 175.838 174.990 0.009 0.000 1.382 333 C CA -0.450 58.589 59.018 0.035 0.000 1.254 333 C CB 1.777 29.549 27.740 0.053 0.000 1.555 333 C HN 0.099 nan 8.230 nan 0.000 0.463 334 E N -0.356 119.854 120.200 0.016 0.000 2.276 334 E HA 0.211 4.559 4.350 -0.003 0.000 0.193 334 E C -0.587 175.755 176.600 -0.430 0.000 0.983 334 E CA 1.186 57.460 56.400 -0.210 0.000 0.861 334 E CB 0.170 29.729 29.700 -0.235 0.000 0.817 334 E HN 0.775 nan 8.360 nan 0.000 0.485 335 Y N -0.943 119.478 120.300 0.202 0.000 2.597 335 Y HA 0.380 4.928 4.550 -0.002 0.000 0.340 335 Y C -0.150 175.936 175.900 0.309 0.000 1.097 335 Y CA -1.117 57.126 58.100 0.238 0.000 1.037 335 Y CB 1.950 40.558 38.460 0.246 0.000 1.305 335 Y HN -0.217 nan 8.280 nan 0.000 0.463 336 S N 0.713 116.671 115.700 0.431 0.000 2.550 336 S HA 0.832 5.300 4.470 -0.003 0.000 0.270 336 S C -1.693 173.021 174.600 0.190 0.000 1.145 336 S CA -0.787 57.575 58.200 0.271 0.000 0.852 336 S CB 1.494 64.735 63.200 0.069 0.000 1.119 336 S HN 0.557 nan 8.310 nan 0.000 0.465 337 I N 1.823 122.445 120.570 0.088 0.000 2.447 337 I HA 0.437 4.605 4.170 -0.003 0.000 0.287 337 I C -0.696 175.159 176.117 -0.437 0.000 1.023 337 I CA -0.391 60.799 61.300 -0.184 0.000 1.083 337 I CB 2.347 40.316 38.000 -0.053 0.000 1.245 337 I HN 0.666 nan 8.210 nan 0.000 0.434 338 T N 5.926 120.109 114.554 -0.618 0.000 2.807 338 T HA 0.562 4.910 4.350 -0.003 0.000 0.279 338 T C -0.686 173.574 174.700 -0.734 0.000 0.993 338 T CA -0.352 61.433 62.100 -0.526 0.000 0.970 338 T CB 0.767 69.427 68.868 -0.346 0.000 0.950 338 T HN 0.097 nan 8.240 nan 0.000 0.441 339 F N 2.838 122.682 119.950 -0.176 0.000 2.375 339 F HA 0.443 4.968 4.527 -0.004 0.000 0.361 339 F C 0.540 176.181 175.800 -0.264 0.000 1.117 339 F CA -1.174 56.667 58.000 -0.264 0.000 1.037 339 F CB 0.924 39.865 39.000 -0.099 0.000 1.192 339 F HN 0.414 nan 8.300 nan 0.000 0.452 340 N N 3.011 121.550 118.700 -0.268 0.000 2.425 340 N HA 0.480 5.218 4.740 -0.003 0.000 0.268 340 N C -1.564 173.685 175.510 -0.435 0.000 0.991 340 N CA -0.270 52.619 53.050 -0.269 0.000 0.931 340 N CB 0.604 38.941 38.487 -0.250 0.000 1.130 340 N HN 0.272 nan 8.380 nan 0.000 0.493 341 F N 2.072 121.754 119.950 -0.445 0.000 2.427 341 F HA 0.478 5.003 4.527 -0.004 0.000 0.346 341 F C 0.517 176.133 175.800 -0.307 0.000 1.120 341 F CA -0.369 57.386 58.000 -0.408 0.000 1.033 341 F CB 1.531 40.046 39.000 -0.809 0.000 1.126 341 F HN 0.468 nan 8.300 nan 0.000 0.462 342 S N 2.506 118.298 115.700 0.153 0.000 2.607 342 S HA 0.840 5.308 4.470 -0.003 0.000 0.273 342 S C -1.645 173.187 174.600 0.386 0.000 1.148 342 S CA -0.907 57.335 58.200 0.070 0.000 0.833 342 S CB 1.824 64.952 63.200 -0.119 0.000 1.130 342 S HN 0.729 nan 8.310 nan 0.000 0.470 343 W N -0.067 121.299 121.300 0.110 0.000 3.213 343 W HA 0.705 5.363 4.660 -0.003 0.000 0.318 343 W C 0.083 176.620 176.519 0.030 0.000 1.248 343 W CA -0.323 57.091 57.345 0.116 0.000 1.187 343 W CB 0.859 30.495 29.460 0.292 0.000 1.403 343 W HN 0.751 nan 8.180 nan 0.000 0.556 344 S N -0.495 115.277 115.700 0.121 0.000 2.520 344 S HA 0.261 4.729 4.470 -0.003 0.000 0.219 344 S C 0.341 174.921 174.600 -0.033 0.000 1.028 344 S CA -0.353 57.840 58.200 -0.012 0.000 0.921 344 S CB -0.058 63.130 63.200 -0.021 0.000 0.844 344 S HN 0.435 nan 8.310 nan 0.000 0.495 345 K N 2.089 122.434 120.400 -0.092 0.000 2.258 345 K HA 0.265 4.583 4.320 -0.003 0.000 0.264 345 K C -0.618 175.782 176.600 -0.333 0.000 1.007 345 K CA 0.156 56.251 56.287 -0.320 0.000 0.941 345 K CB 0.290 32.409 32.500 -0.635 0.000 0.966 345 K HN 0.041 nan 8.250 nan 0.000 0.480 346 T N 3.174 117.586 114.554 -0.237 0.000 3.162 346 T HA 0.156 4.504 4.350 -0.003 0.000 0.316 346 T C -0.670 173.994 174.700 -0.059 0.000 1.182 346 T CA -0.276 61.778 62.100 -0.077 0.000 1.015 346 T CB -0.475 68.383 68.868 -0.017 0.000 1.089 346 T HN 0.204 nan 8.240 nan 0.000 0.646 347 Y N 1.947 122.344 120.300 0.161 0.000 2.309 347 Y HA 0.326 4.874 4.550 -0.003 0.000 0.327 347 Y C 0.936 176.873 175.900 0.061 0.000 1.172 347 Y CA -1.420 56.722 58.100 0.069 0.000 1.280 347 Y CB 0.637 39.086 38.460 -0.018 0.000 1.234 347 Y HN 0.483 nan 8.280 nan 0.000 0.512 348 E N 3.444 123.769 120.200 0.209 0.000 2.186 348 E HA 0.234 4.582 4.350 -0.003 0.000 0.255 348 E C -0.866 175.770 176.600 0.060 0.000 0.881 348 E CA -0.462 56.005 56.400 0.112 0.000 0.752 348 E CB 0.067 29.816 29.700 0.081 0.000 1.176 348 E HN 0.680 nan 8.360 nan 0.000 0.421 349 N N 2.037 120.760 118.700 0.038 0.000 2.738 349 N HA -0.141 4.597 4.740 -0.003 0.000 0.249 349 N C -1.212 174.263 175.510 -0.058 0.000 1.047 349 N CA 0.719 53.760 53.050 -0.015 0.000 0.707 349 N CB -1.152 37.324 38.487 -0.019 0.000 0.937 349 N HN 0.196 nan 8.380 nan 0.000 0.545 350 V N 0.381 120.251 119.914 -0.073 0.000 2.370 350 V HA 0.177 4.295 4.120 -0.003 0.000 0.279 350 V C 0.883 176.865 176.094 -0.187 0.000 1.029 350 V CA -0.736 61.462 62.300 -0.171 0.000 0.870 350 V CB 1.886 33.524 31.823 -0.309 0.000 0.984 350 V HN 0.208 nan 8.190 nan 0.000 0.451 351 E N 3.571 123.653 120.200 -0.197 0.000 2.344 351 E HA 0.116 4.464 4.350 -0.003 0.000 0.270 351 E C -0.917 175.607 176.600 -0.127 0.000 1.021 351 E CA -0.395 55.900 56.400 -0.174 0.000 0.887 351 E CB 0.560 30.164 29.700 -0.159 0.000 0.997 351 E HN 0.573 nan 8.360 nan 0.000 0.429 352 F N 5.097 124.965 119.950 -0.137 0.000 2.451 352 F HA 0.141 4.666 4.527 -0.003 0.000 0.356 352 F C -0.547 175.203 175.800 -0.084 0.000 1.178 352 F CA -0.349 57.567 58.000 -0.140 0.000 1.210 352 F CB 0.147 39.079 39.000 -0.113 0.000 1.504 352 F HN 0.389 nan 8.300 nan 0.000 0.598 353 E N 1.728 121.843 120.200 -0.142 0.000 2.290 353 E HA 0.497 4.845 4.350 -0.003 0.000 0.274 353 E C -0.867 175.634 176.600 -0.164 0.000 0.889 353 E CA -0.961 55.396 56.400 -0.072 0.000 0.760 353 E CB 1.491 31.183 29.700 -0.014 0.000 1.206 353 E HN 0.221 nan 8.360 nan 0.000 0.419 354 T N -0.268 114.232 114.554 -0.090 0.000 2.942 354 T HA 0.685 5.033 4.350 -0.003 0.000 0.289 354 T C 0.470 175.183 174.700 0.021 0.000 1.044 354 T CA -0.259 61.797 62.100 -0.073 0.000 1.023 354 T CB 1.251 70.117 68.868 -0.003 0.000 1.123 354 T HN 0.717 nan 8.240 nan 0.000 0.512 355 T N 0.431 115.022 114.554 0.062 0.000 2.698 355 T HA 0.460 4.808 4.350 -0.003 0.000 0.295 355 T C 0.322 175.117 174.700 0.159 0.000 1.007 355 T CA -0.712 61.458 62.100 0.115 0.000 0.980 355 T CB 0.135 69.104 68.868 0.169 0.000 1.036 355 T HN 0.658 nan 8.240 nan 0.000 0.526 356 S N 0.344 116.151 115.700 0.178 0.000 2.565 356 S HA 0.664 5.132 4.470 -0.003 0.000 0.290 356 S C -1.130 173.664 174.600 0.323 0.000 1.150 356 S CA -0.649 57.681 58.200 0.217 0.000 1.058 356 S CB 0.608 63.903 63.200 0.158 0.000 1.032 356 S HN 0.623 nan 8.310 nan 0.000 0.510 357 F N 1.429 121.483 119.950 0.174 0.000 2.551 357 F HA 0.564 5.090 4.527 -0.001 0.000 0.316 357 F C -0.439 175.520 175.800 0.265 0.000 1.089 357 F CA -0.420 57.708 58.000 0.214 0.000 0.915 357 F CB 1.678 40.810 39.000 0.221 0.000 1.186 357 F HN 0.428 nan 8.300 nan 0.000 0.456 358 T N 7.034 121.275 114.554 -0.521 0.000 2.797 358 T HA 0.682 5.030 4.350 -0.003 0.000 0.279 358 T C -1.093 173.198 174.700 -0.683 0.000 0.991 358 T CA -0.179 61.650 62.100 -0.451 0.000 0.979 358 T CB 0.863 69.607 68.868 -0.207 0.000 0.943 358 T HN 0.478 nan 8.240 nan 0.000 0.444 359 F N -0.161 119.532 119.950 -0.427 0.000 2.754 359 F HA 0.891 5.417 4.527 -0.001 0.000 0.320 359 F C -0.416 175.387 175.800 0.004 0.000 1.156 359 F CA -1.321 56.563 58.000 -0.193 0.000 0.950 359 F CB 1.028 40.014 39.000 -0.025 0.000 1.388 359 F HN 0.538 nan 8.300 nan 0.000 0.485 360 S N -0.191 115.655 115.700 0.244 0.000 2.627 360 S HA 0.878 5.346 4.470 -0.003 0.000 0.283 360 S C -1.678 173.102 174.600 0.301 0.000 1.127 360 S CA -0.579 57.657 58.200 0.060 0.000 0.863 360 S CB 2.154 65.327 63.200 -0.044 0.000 1.121 360 S HN 1.466 nan 8.310 nan 0.000 0.479 361 Y N -1.259 119.052 120.300 0.019 0.000 2.625 361 Y HA 0.746 5.295 4.550 -0.002 0.000 0.338 361 Y C -1.057 174.823 175.900 -0.034 0.000 1.123 361 Y CA -1.684 56.367 58.100 -0.083 0.000 1.046 361 Y CB 0.526 38.584 38.460 -0.670 0.000 1.299 361 Y HN 0.681 nan 8.280 nan 0.000 0.464 362 I N 3.000 123.728 120.570 0.265 0.000 2.533 362 I HA 0.425 4.593 4.170 -0.003 0.000 0.284 362 I C 0.518 176.697 176.117 0.104 0.000 1.109 362 I CA -0.238 61.108 61.300 0.075 0.000 1.412 362 I CB 0.756 38.725 38.000 -0.050 0.000 1.396 362 I HN 0.823 nan 8.210 nan 0.000 0.543 363 A N 4.994 127.785 122.820 -0.048 0.000 2.340 363 A HA 0.202 4.520 4.320 -0.003 0.000 0.268 363 A C 0.897 178.466 177.584 -0.025 0.000 1.100 363 A CA -0.434 51.573 52.037 -0.051 0.000 0.803 363 A CB 1.006 19.895 19.000 -0.184 0.000 1.043 363 A HN 0.765 nan 8.150 nan 0.000 0.488 364 Q N 0.761 120.557 119.800 -0.007 0.000 2.084 364 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 364 Q C 0.346 176.344 176.000 -0.004 0.000 0.978 364 Q CA 2.317 58.132 55.803 0.019 0.000 0.844 364 Q CB 0.018 28.771 28.738 0.024 0.000 0.898 364 Q HN 0.844 nan 8.270 nan 0.000 0.426 365 E N 0.000 120.176 120.200 -0.039 0.000 2.725 365 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 365 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 365 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440