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 2wgt_1_A DATA FIRST_RESID 181 DATA SEQUENCE YDTRTLWTTP DTSPNCTIAQ DKDSKLTLVL TKCGSQILAN VSLIVVAGKY DATA SEQUENCE HIINNKTNPK IKSFTIKLLF NKNGVLLDNS NLGKAYWNFR SGNSNVSTAY DATA SEQUENCE EKAIGFMPNL VAYPKPSNSK KYARDIVYGT IYLGGKPDQP AVIKTTFNQE DATA SEQUENCE TGCEYSITFN FSWSKTYENV EFETTSFTFS YIAQE 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 181 Y HA 0.000 nan 4.550 nan 0.000 0.201 181 Y C 0.000 175.884 175.900 -0.027 0.000 1.272 181 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 181 Y CB 0.000 38.545 38.460 0.142 0.000 1.050 182 D N 0.561 121.049 120.400 0.147 0.000 4.590 182 D HA -0.341 4.298 4.640 -0.001 0.000 0.236 182 D C 1.316 177.610 176.300 -0.009 0.000 0.534 182 D CA 3.507 57.523 54.000 0.027 0.000 1.368 182 D CB -1.352 39.437 40.800 -0.020 0.000 0.860 182 D HN 0.466 nan 8.370 nan 0.000 0.382 183 T N -0.125 114.432 114.554 0.005 0.000 3.091 183 T HA 0.290 4.639 4.350 -0.001 0.000 0.277 183 T C 0.285 175.008 174.700 0.039 0.000 0.996 183 T CA -0.144 61.950 62.100 -0.009 0.000 0.897 183 T CB 0.063 68.913 68.868 -0.030 0.000 1.109 183 T HN 0.186 nan 8.240 nan 0.000 0.534 184 R N 0.862 121.447 120.500 0.142 0.000 2.649 184 R HA 0.495 4.835 4.340 -0.001 0.000 0.270 184 R C -0.357 176.114 176.300 0.283 0.000 1.105 184 R CA -0.084 56.123 56.100 0.179 0.000 1.193 184 R CB 0.472 30.869 30.300 0.162 0.000 1.120 184 R HN 0.088 nan 8.270 nan 0.000 0.561 185 T N 1.711 116.318 114.554 0.089 0.000 2.812 185 T HA 0.311 4.660 4.350 -0.001 0.000 0.282 185 T C -1.173 173.344 174.700 -0.305 0.000 0.990 185 T CA -0.587 61.471 62.100 -0.070 0.000 0.960 185 T CB 1.071 69.777 68.868 -0.271 0.000 0.948 185 T HN 0.114 nan 8.240 nan 0.000 0.438 186 L N 6.444 127.354 121.223 -0.522 0.000 2.272 186 L HA 0.826 5.166 4.340 -0.001 0.000 0.289 186 L C -1.221 175.306 176.870 -0.572 0.000 1.032 186 L CA -0.224 54.016 54.840 -1.002 0.000 0.810 186 L CB 0.437 41.570 42.059 -1.543 0.000 1.205 186 L HN 0.753 nan 8.230 nan 0.000 0.422 187 W N 2.772 123.605 121.300 -0.778 0.000 3.018 187 W HA 0.488 5.147 4.660 -0.001 0.000 0.352 187 W C -0.005 176.495 176.519 -0.030 0.000 1.230 187 W CA -0.601 56.584 57.345 -0.267 0.000 1.162 187 W CB 0.274 29.700 29.460 -0.055 0.000 1.483 187 W HN 0.485 nan 8.180 nan 0.000 0.584 188 T N -1.391 113.356 114.554 0.322 0.000 3.129 188 T HA 0.286 4.635 4.350 -0.001 0.000 0.251 188 T C 0.787 175.349 174.700 -0.231 0.000 1.117 188 T CA 0.893 63.122 62.100 0.216 0.000 1.034 188 T CB -1.136 67.870 68.868 0.229 0.000 0.968 188 T HN 1.598 nan 8.240 nan 0.000 0.526 189 T N -0.350 113.613 114.554 -0.985 0.000 0.541 189 T HA -0.087 4.262 4.350 -0.001 0.000 0.774 189 T C -2.700 171.466 174.700 -0.890 0.000 0.992 189 T CA -0.070 61.236 62.100 -1.323 0.000 4.077 189 T CB -1.405 67.127 68.868 -0.559 0.000 2.303 189 T HN 0.243 nan 8.240 nan 0.000 0.398 190 P HA 0.242 nan 4.420 nan 0.000 0.263 190 P C 0.161 177.325 177.300 -0.227 0.000 1.448 190 P CA 0.399 63.263 63.100 -0.393 0.000 0.983 190 P CB -0.181 31.352 31.700 -0.278 0.000 1.481 191 D N -0.002 120.252 120.400 -0.242 0.000 2.447 191 D HA 0.065 4.704 4.640 -0.001 0.000 0.265 191 D C 0.759 176.974 176.300 -0.140 0.000 1.250 191 D CA -0.046 53.854 54.000 -0.167 0.000 1.046 191 D CB -0.338 40.356 40.800 -0.177 0.000 1.095 191 D HN -0.106 nan 8.370 nan 0.000 0.555 192 T N -3.990 110.496 114.554 -0.113 0.000 3.174 192 T HA 0.211 4.561 4.350 -0.001 0.000 0.269 192 T C 0.540 175.180 174.700 -0.099 0.000 1.017 192 T CA -0.505 61.541 62.100 -0.091 0.000 0.899 192 T CB -0.621 68.208 68.868 -0.064 0.000 1.077 192 T HN 0.362 nan 8.240 nan 0.000 0.552 193 S N 3.192 118.813 115.700 -0.131 0.000 2.510 193 S HA 0.332 4.801 4.470 -0.001 0.000 0.279 193 S C -2.540 171.994 174.600 -0.111 0.000 1.284 193 S CA -1.233 56.888 58.200 -0.131 0.000 1.059 193 S CB -0.011 63.076 63.200 -0.188 0.000 0.901 193 S HN 0.158 nan 8.310 nan 0.000 0.491 194 P HA 0.120 nan 4.420 nan 0.000 0.262 194 P C -0.219 177.057 177.300 -0.040 0.000 1.182 194 P CA 0.148 63.210 63.100 -0.064 0.000 0.761 194 P CB 0.237 31.897 31.700 -0.066 0.000 0.795 195 N N 1.211 119.899 118.700 -0.020 0.000 2.184 195 N HA 0.118 4.857 4.740 -0.001 0.000 0.234 195 N C -1.027 174.497 175.510 0.023 0.000 1.282 195 N CA -0.228 52.836 53.050 0.024 0.000 0.877 195 N CB -0.314 38.202 38.487 0.048 0.000 1.184 195 N HN 0.290 nan 8.380 nan 0.000 0.510 196 C N 0.073 119.371 119.300 -0.004 0.000 3.082 196 C HA 0.750 5.209 4.460 -0.001 0.000 0.324 196 C C -1.308 173.665 174.990 -0.028 0.000 1.210 196 C CA -0.083 58.928 59.018 -0.010 0.000 1.366 196 C CB 1.110 28.845 27.740 -0.009 0.000 1.756 196 C HN 0.362 nan 8.230 nan 0.000 0.485 197 T N 5.689 120.229 114.554 -0.023 0.000 2.934 197 T HA 0.406 4.756 4.350 -0.001 0.000 0.328 197 T C 0.786 175.470 174.700 -0.026 0.000 1.068 197 T CA -0.185 61.898 62.100 -0.028 0.000 1.018 197 T CB 0.774 69.631 68.868 -0.018 0.000 1.009 197 T HN 0.581 nan 8.240 nan 0.000 0.471 198 I N 1.130 121.670 120.570 -0.049 0.000 2.681 198 I HA 0.201 4.371 4.170 -0.001 0.000 0.247 198 I C 2.317 178.441 176.117 0.013 0.000 1.091 198 I CA 0.408 61.678 61.300 -0.050 0.000 1.442 198 I CB -0.058 37.818 38.000 -0.207 0.000 1.219 198 I HN 0.627 nan 8.210 nan 0.000 0.451 199 A N -0.223 122.609 122.820 0.020 0.000 2.026 199 A HA 0.204 4.524 4.320 -0.001 0.000 0.201 199 A C 0.740 178.320 177.584 -0.007 0.000 1.318 199 A CA 0.093 52.153 52.037 0.039 0.000 0.857 199 A CB 0.162 19.179 19.000 0.027 0.000 0.939 199 A HN 0.483 nan 8.150 nan 0.000 0.476 200 Q N -0.490 119.294 119.800 -0.027 0.000 2.495 200 Q HA 0.481 4.820 4.340 -0.001 0.000 0.287 200 Q C -1.690 174.289 176.000 -0.035 0.000 1.078 200 Q CA -0.847 54.937 55.803 -0.031 0.000 0.793 200 Q CB 0.837 29.551 28.738 -0.039 0.000 1.459 200 Q HN 0.044 nan 8.270 nan 0.000 0.422 201 D N 1.566 121.949 120.400 -0.029 0.000 2.531 201 D HA -0.041 4.598 4.640 -0.001 0.000 0.239 201 D C -0.349 175.931 176.300 -0.035 0.000 1.144 201 D CA 0.583 54.567 54.000 -0.026 0.000 0.869 201 D CB 0.405 41.194 40.800 -0.019 0.000 1.160 201 D HN 0.495 nan 8.370 nan 0.000 0.484 202 K N 2.969 123.350 120.400 -0.032 0.000 3.148 202 K HA -0.192 4.127 4.320 -0.001 0.000 0.267 202 K C -0.007 176.555 176.600 -0.064 0.000 0.996 202 K CA 0.986 57.250 56.287 -0.039 0.000 0.737 202 K CB -1.528 30.955 32.500 -0.029 0.000 1.308 202 K HN 0.748 nan 8.250 nan 0.000 0.470 203 D N -0.832 119.523 120.400 -0.075 0.000 2.340 203 D HA -0.011 4.629 4.640 -0.001 0.000 0.220 203 D C 0.360 176.585 176.300 -0.126 0.000 1.039 203 D CA 0.345 54.281 54.000 -0.106 0.000 0.866 203 D CB 0.219 40.958 40.800 -0.101 0.000 0.913 203 D HN 0.296 nan 8.370 nan 0.000 0.523 204 S N -1.547 114.092 115.700 -0.102 0.000 2.570 204 S HA 0.555 5.024 4.470 -0.001 0.000 0.270 204 S C -1.097 173.462 174.600 -0.068 0.000 1.149 204 S CA -1.213 56.928 58.200 -0.099 0.000 0.837 204 S CB 2.344 65.470 63.200 -0.123 0.000 1.124 204 S HN 0.009 nan 8.310 nan 0.000 0.465 205 K N 1.339 121.704 120.400 -0.058 0.000 2.449 205 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 205 K C -1.477 175.108 176.600 -0.025 0.000 0.989 205 K CA -0.871 55.390 56.287 -0.042 0.000 0.916 205 K CB 0.666 33.135 32.500 -0.052 0.000 1.136 205 K HN 0.695 nan 8.250 nan 0.000 0.439 206 L N 4.077 125.295 121.223 -0.008 0.000 2.278 206 L HA 0.452 4.791 4.340 -0.001 0.000 0.287 206 L C -0.852 176.037 176.870 0.032 0.000 1.072 206 L CA 0.478 55.324 54.840 0.010 0.000 0.819 206 L CB 1.070 43.142 42.059 0.021 0.000 1.176 206 L HN 0.695 nan 8.230 nan 0.000 0.435 207 T N 6.780 121.356 114.554 0.037 0.000 2.743 207 T HA 0.561 4.911 4.350 -0.001 0.000 0.292 207 T C -0.837 173.936 174.700 0.120 0.000 0.972 207 T CA -0.177 61.958 62.100 0.059 0.000 0.967 207 T CB 0.735 69.622 68.868 0.032 0.000 0.926 207 T HN 0.445 nan 8.240 nan 0.000 0.459 208 L N 5.024 126.377 121.223 0.216 0.000 2.438 208 L HA 0.729 5.068 4.340 -0.001 0.000 0.270 208 L C -1.425 175.713 176.870 0.447 0.000 0.972 208 L CA -0.626 54.405 54.840 0.319 0.000 0.831 208 L CB 1.919 44.188 42.059 0.351 0.000 1.273 208 L HN 0.422 nan 8.230 nan 0.000 0.405 209 V N 6.391 126.523 119.914 0.365 0.000 2.443 209 V HA 0.487 4.607 4.120 -0.001 0.000 0.293 209 V C -0.443 175.803 176.094 0.253 0.000 1.021 209 V CA -0.468 62.044 62.300 0.353 0.000 0.848 209 V CB 1.606 33.620 31.823 0.318 0.000 0.998 209 V HN 0.592 nan 8.190 nan 0.000 0.424 210 L N 4.378 125.759 121.223 0.262 0.000 2.298 210 L HA 0.633 4.972 4.340 -0.001 0.000 0.284 210 L C -0.000 177.000 176.870 0.217 0.000 1.013 210 L CA -0.114 54.868 54.840 0.237 0.000 0.824 210 L CB 1.846 44.147 42.059 0.402 0.000 1.221 210 L HN 0.543 nan 8.230 nan 0.000 0.418 211 T N 2.544 117.160 114.554 0.103 0.000 2.807 211 T HA 0.247 4.596 4.350 -0.001 0.000 0.279 211 T C -0.281 174.380 174.700 -0.066 0.000 0.993 211 T CA -0.620 61.525 62.100 0.075 0.000 0.970 211 T CB 1.873 70.736 68.868 -0.008 0.000 0.950 211 T HN 0.371 nan 8.240 nan 0.000 0.441 212 K N 2.140 122.464 120.400 -0.126 0.000 2.276 212 K HA 0.367 4.686 4.320 -0.001 0.000 0.285 212 K C -0.864 175.598 176.600 -0.230 0.000 1.062 212 K CA -0.530 55.520 56.287 -0.395 0.000 0.918 212 K CB 0.174 32.239 32.500 -0.725 0.000 1.055 212 K HN 0.662 nan 8.250 nan 0.000 0.477 213 C N 4.863 124.023 119.300 -0.234 0.000 2.566 213 C HA 0.448 4.908 4.460 -0.001 0.000 0.300 213 C C 0.992 175.883 174.990 -0.165 0.000 1.147 213 C CA -0.498 58.422 59.018 -0.163 0.000 1.644 213 C CB -0.889 26.768 27.740 -0.138 0.000 1.691 213 C HN 1.205 nan 8.230 nan 0.000 0.440 214 G N 2.649 111.355 108.800 -0.158 0.000 2.596 214 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.304 214 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.304 214 G C 1.309 176.102 174.900 -0.178 0.000 1.189 214 G CA 0.768 45.785 45.100 -0.137 0.000 0.986 214 G HN 0.876 nan 8.290 nan 0.000 0.548 215 S N 0.694 116.307 115.700 -0.145 0.000 2.607 215 S HA 0.237 4.707 4.470 -0.001 0.000 0.224 215 S C 0.898 175.389 174.600 -0.182 0.000 0.969 215 S CA 1.707 59.817 58.200 -0.150 0.000 0.927 215 S CB -0.237 62.901 63.200 -0.104 0.000 0.772 215 S HN 0.560 nan 8.310 nan 0.000 0.533 216 Q N 0.682 120.353 119.800 -0.215 0.000 2.394 216 Q HA 0.474 4.813 4.340 -0.001 0.000 0.273 216 Q C -1.333 174.437 176.000 -0.384 0.000 1.089 216 Q CA -0.839 54.804 55.803 -0.268 0.000 0.812 216 Q CB 1.710 30.336 28.738 -0.187 0.000 1.353 216 Q HN 0.253 nan 8.270 nan 0.000 0.438 217 I N 2.910 123.125 120.570 -0.592 0.000 2.321 217 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 217 I C -0.410 175.394 176.117 -0.521 0.000 0.998 217 I CA -0.699 60.206 61.300 -0.659 0.000 1.227 217 I CB 0.862 38.226 38.000 -1.059 0.000 1.368 217 I HN 0.477 nan 8.210 nan 0.000 0.466 218 L N 7.087 128.117 121.223 -0.322 0.000 2.260 218 L HA 0.639 4.979 4.340 -0.001 0.000 0.289 218 L C 0.090 176.806 176.870 -0.257 0.000 1.057 218 L CA 0.029 54.715 54.840 -0.257 0.000 0.811 218 L CB 0.754 42.713 42.059 -0.167 0.000 1.184 218 L HN 0.706 nan 8.230 nan 0.000 0.429 219 A N 5.303 127.867 122.820 -0.426 0.000 2.330 219 A HA 0.618 4.937 4.320 -0.001 0.000 0.327 219 A C -0.746 176.585 177.584 -0.421 0.000 1.155 219 A CA -0.712 51.030 52.037 -0.492 0.000 0.803 219 A CB 0.724 19.095 19.000 -1.048 0.000 1.208 219 A HN 0.761 nan 8.150 nan 0.000 0.477 220 N N 1.512 120.145 118.700 -0.113 0.000 2.352 220 N HA 0.543 5.283 4.740 -0.001 0.000 0.291 220 N C -2.186 173.410 175.510 0.143 0.000 1.040 220 N CA -0.146 52.912 53.050 0.014 0.000 0.864 220 N CB 2.075 40.589 38.487 0.046 0.000 1.440 220 N HN 0.519 nan 8.380 nan 0.000 0.483 221 V N 2.311 122.351 119.914 0.210 0.000 2.888 221 V HA 0.729 4.849 4.120 -0.001 0.000 0.309 221 V C -0.956 175.257 176.094 0.198 0.000 1.114 221 V CA -0.247 62.173 62.300 0.201 0.000 0.940 221 V CB 2.011 33.950 31.823 0.194 0.000 1.021 221 V HN 0.894 nan 8.190 nan 0.000 0.426 222 S N 5.926 121.711 115.700 0.140 0.000 2.638 222 S HA 0.897 5.366 4.470 -0.001 0.000 0.274 222 S C -1.611 173.052 174.600 0.106 0.000 1.157 222 S CA -0.796 57.493 58.200 0.148 0.000 0.826 222 S CB 1.930 65.200 63.200 0.117 0.000 1.139 222 S HN 1.341 nan 8.310 nan 0.000 0.474 223 L N 0.788 122.070 121.223 0.099 0.000 2.464 223 L HA 0.727 5.067 4.340 -0.001 0.000 0.266 223 L C -1.893 174.999 176.870 0.037 0.000 0.965 223 L CA -0.624 54.233 54.840 0.029 0.000 0.833 223 L CB 1.658 43.656 42.059 -0.101 0.000 1.296 223 L HN 0.881 nan 8.230 nan 0.000 0.405 224 I N 5.491 126.068 120.570 0.011 0.000 2.382 224 I HA 0.428 4.597 4.170 -0.001 0.000 0.286 224 I C -0.731 175.383 176.117 -0.006 0.000 1.002 224 I CA -0.893 60.417 61.300 0.017 0.000 1.135 224 I CB 1.860 39.856 38.000 -0.007 0.000 1.288 224 I HN 0.239 nan 8.210 nan 0.000 0.448 225 V N 6.913 126.850 119.914 0.037 0.000 2.432 225 V HA 0.120 4.239 4.120 -0.001 0.000 0.275 225 V C 0.892 176.950 176.094 -0.060 0.000 1.043 225 V CA -0.376 61.904 62.300 -0.033 0.000 0.925 225 V CB 1.473 33.267 31.823 -0.049 0.000 0.985 225 V HN 0.699 nan 8.190 nan 0.000 0.466 226 V N 1.393 121.164 119.914 -0.238 0.000 3.621 226 V HA 0.795 4.915 4.120 -0.001 0.000 0.263 226 V C 0.563 176.157 176.094 -0.834 0.000 1.272 226 V CA 0.763 62.779 62.300 -0.473 0.000 1.080 226 V CB 0.130 31.801 31.823 -0.254 0.000 0.816 226 V HN 0.971 nan 8.190 nan 0.000 0.451 227 A N -1.239 121.280 122.820 -0.503 0.000 2.599 227 A HA 0.840 5.159 4.320 -0.001 0.000 0.290 227 A C 0.274 177.791 177.584 -0.111 0.000 1.101 227 A CA 0.096 51.953 52.037 -0.301 0.000 0.674 227 A CB 0.670 19.555 19.000 -0.193 0.000 1.277 227 A HN 1.994 nan 8.150 nan 0.000 0.419 228 G N 0.183 108.953 108.800 -0.050 0.000 2.632 228 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.224 228 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.224 228 G C 0.815 175.668 174.900 -0.079 0.000 1.341 228 G CA 0.794 45.857 45.100 -0.060 0.000 0.880 228 G HN 1.424 nan 8.290 nan 0.000 0.566 229 K N -1.178 119.109 120.400 -0.188 0.000 2.074 229 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 229 K C 1.804 178.139 176.600 -0.441 0.000 1.048 229 K CA 2.503 58.565 56.287 -0.377 0.000 0.926 229 K CB -0.237 31.883 32.500 -0.633 0.000 0.713 229 K HN 0.518 nan 8.250 nan 0.000 0.444 230 Y N -0.972 119.246 120.300 -0.137 0.000 2.524 230 Y HA 0.077 4.627 4.550 -0.001 0.000 0.266 230 Y C 1.738 177.565 175.900 -0.121 0.000 1.180 230 Y CA -0.070 57.902 58.100 -0.214 0.000 1.244 230 Y CB -0.132 37.934 38.460 -0.657 0.000 1.125 230 Y HN 0.258 nan 8.280 nan 0.000 0.524 231 H N -0.041 118.999 119.070 -0.051 0.000 2.284 231 H HA 0.021 4.577 4.556 -0.001 0.000 0.304 231 H C -0.012 175.320 175.328 0.008 0.000 1.069 231 H CA 0.952 56.984 56.048 -0.026 0.000 1.327 231 H CB 0.372 30.106 29.762 -0.046 0.000 1.387 231 H HN -0.069 nan 8.280 nan 0.000 0.498 232 I N 3.003 123.486 120.570 -0.144 0.000 2.382 232 I HA 0.177 4.347 4.170 -0.001 0.000 0.286 232 I C -0.436 175.657 176.117 -0.041 0.000 1.002 232 I CA -0.646 60.540 61.300 -0.190 0.000 1.135 232 I CB 1.527 39.373 38.000 -0.256 0.000 1.288 232 I HN 0.170 nan 8.210 nan 0.000 0.448 233 I N 5.884 126.454 120.570 0.000 0.000 2.365 233 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 233 I C 0.275 176.460 176.117 0.113 0.000 1.004 233 I CA -0.192 61.170 61.300 0.104 0.000 1.311 233 I CB 0.914 38.978 38.000 0.108 0.000 1.401 233 I HN 0.502 nan 8.210 nan 0.000 0.491 234 N N 5.386 124.170 118.700 0.141 0.000 2.577 234 N HA 0.246 4.985 4.740 -0.001 0.000 0.275 234 N C -0.151 175.451 175.510 0.154 0.000 1.091 234 N CA -0.286 52.840 53.050 0.126 0.000 0.843 234 N CB 0.729 39.257 38.487 0.067 0.000 1.295 234 N HN 0.463 nan 8.380 nan 0.000 0.530 235 N N 1.588 120.401 118.700 0.189 0.000 2.398 235 N HA 0.089 4.828 4.740 -0.001 0.000 0.188 235 N C 1.037 176.607 175.510 0.100 0.000 1.122 235 N CA 0.201 53.354 53.050 0.171 0.000 0.866 235 N CB 0.825 39.443 38.487 0.217 0.000 0.970 235 N HN 0.438 nan 8.380 nan 0.000 0.462 236 K N -0.019 120.431 120.400 0.082 0.000 2.067 236 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 236 K C 2.114 178.741 176.600 0.045 0.000 1.048 236 K CA 1.544 57.863 56.287 0.053 0.000 0.954 236 K CB -0.102 32.426 32.500 0.046 0.000 0.737 236 K HN 0.274 nan 8.250 nan 0.000 0.444 237 T N -1.120 113.462 114.554 0.047 0.000 3.014 237 T HA -0.005 4.344 4.350 -0.001 0.000 0.263 237 T C 0.534 175.257 174.700 0.039 0.000 1.078 237 T CA 0.610 62.731 62.100 0.035 0.000 1.135 237 T CB -0.109 68.776 68.868 0.028 0.000 0.895 237 T HN 0.018 nan 8.240 nan 0.000 0.480 238 N N 1.873 120.608 118.700 0.059 0.000 2.791 238 N HA 0.329 5.068 4.740 -0.001 0.000 0.265 238 N C -2.495 173.066 175.510 0.086 0.000 1.580 238 N CA -1.458 51.630 53.050 0.063 0.000 0.809 238 N CB 1.839 40.365 38.487 0.064 0.000 1.178 238 N HN 0.165 nan 8.380 nan 0.000 0.499 239 P HA -0.140 nan 4.420 nan 0.000 0.225 239 P C 0.414 177.738 177.300 0.039 0.000 1.148 239 P CA 1.124 64.259 63.100 0.058 0.000 0.779 239 P CB 0.396 32.115 31.700 0.031 0.000 0.780 240 K N -0.709 119.711 120.400 0.034 0.000 2.367 240 K HA 0.190 4.510 4.320 -0.001 0.000 0.194 240 K C 0.825 177.437 176.600 0.020 0.000 1.027 240 K CA -0.073 56.219 56.287 0.008 0.000 1.075 240 K CB 0.196 32.698 32.500 0.005 0.000 0.845 240 K HN 0.206 nan 8.250 nan 0.000 0.529 241 I N 2.793 123.415 120.570 0.086 0.000 2.372 241 I HA -0.017 4.153 4.170 -0.001 0.000 0.298 241 I C 0.682 176.872 176.117 0.123 0.000 1.137 241 I CA 0.340 61.745 61.300 0.176 0.000 1.314 241 I CB 0.232 38.381 38.000 0.248 0.000 1.444 241 I HN -0.069 nan 8.210 nan 0.000 0.541 242 K N 3.268 123.527 120.400 -0.235 0.000 2.521 242 K HA 0.237 4.556 4.320 -0.001 0.000 0.213 242 K C -0.032 175.756 176.600 -1.354 0.000 1.223 242 K CA 0.130 55.815 56.287 -1.004 0.000 1.013 242 K CB 0.903 33.045 32.500 -0.597 0.000 1.017 242 K HN 0.629 nan 8.250 nan 0.000 0.591 243 S N 0.065 115.405 115.700 -0.601 0.000 2.567 243 S HA 0.773 5.242 4.470 -0.001 0.000 0.270 243 S C -0.953 173.589 174.600 -0.097 0.000 1.152 243 S CA -1.023 56.954 58.200 -0.372 0.000 0.835 243 S CB 1.416 64.444 63.200 -0.288 0.000 1.115 243 S HN 0.131 nan 8.310 nan 0.000 0.459 244 F N -1.893 117.935 119.950 -0.202 0.000 2.741 244 F HA 0.873 5.400 4.527 -0.001 0.000 0.311 244 F C -1.325 174.419 175.800 -0.094 0.000 1.149 244 F CA -0.776 57.039 58.000 -0.309 0.000 0.930 244 F CB 1.184 39.624 39.000 -0.934 0.000 1.312 244 F HN 0.636 nan 8.300 nan 0.000 0.450 245 T N 2.543 117.204 114.554 0.179 0.000 2.886 245 T HA 0.705 5.055 4.350 -0.001 0.000 0.292 245 T C -0.991 173.828 174.700 0.199 0.000 1.012 245 T CA -0.449 61.729 62.100 0.129 0.000 0.982 245 T CB 1.716 70.599 68.868 0.025 0.000 1.018 245 T HN 0.647 nan 8.240 nan 0.000 0.451 246 I N 2.826 123.537 120.570 0.235 0.000 2.436 246 I HA 0.439 4.608 4.170 -0.001 0.000 0.289 246 I C -0.306 175.899 176.117 0.147 0.000 1.010 246 I CA -0.846 60.590 61.300 0.227 0.000 1.098 246 I CB 1.843 40.057 38.000 0.357 0.000 1.266 246 I HN 0.317 nan 8.210 nan 0.000 0.434 247 K N 6.492 126.921 120.400 0.048 0.000 2.292 247 K HA 0.643 4.963 4.320 -0.001 0.000 0.257 247 K C -1.477 175.063 176.600 -0.099 0.000 0.940 247 K CA -0.853 55.408 56.287 -0.042 0.000 0.811 247 K CB 2.452 34.916 32.500 -0.061 0.000 1.120 247 K HN 0.261 nan 8.250 nan 0.000 0.428 248 L N 4.230 125.354 121.223 -0.164 0.000 2.298 248 L HA 0.432 4.772 4.340 -0.001 0.000 0.284 248 L C -0.824 175.756 176.870 -0.484 0.000 1.013 248 L CA -0.220 54.400 54.840 -0.366 0.000 0.824 248 L CB 0.989 42.864 42.059 -0.306 0.000 1.221 248 L HN 0.423 nan 8.230 nan 0.000 0.418 249 L N 3.753 124.641 121.223 -0.558 0.000 2.317 249 L HA 0.624 4.964 4.340 -0.001 0.000 0.281 249 L C -0.887 175.657 176.870 -0.543 0.000 1.024 249 L CA -0.403 54.217 54.840 -0.368 0.000 0.810 249 L CB 1.249 43.206 42.059 -0.169 0.000 1.240 249 L HN 0.310 nan 8.230 nan 0.000 0.427 250 F N 0.854 120.880 119.950 0.127 0.000 2.563 250 F HA 0.414 4.941 4.527 -0.001 0.000 0.316 250 F C 0.325 176.255 175.800 0.217 0.000 1.076 250 F CA -0.971 57.148 58.000 0.200 0.000 0.921 250 F CB 1.574 40.744 39.000 0.284 0.000 1.209 250 F HN 0.529 nan 8.300 nan 0.000 0.462 251 N N 1.102 120.045 118.700 0.404 0.000 2.495 251 N HA 0.192 4.932 4.740 -0.001 0.000 0.294 251 N C 0.623 176.359 175.510 0.377 0.000 1.276 251 N CA -0.641 52.584 53.050 0.292 0.000 0.973 251 N CB 0.276 38.879 38.487 0.194 0.000 1.143 251 N HN 0.681 nan 8.380 nan 0.000 0.589 252 K N -1.360 119.203 120.400 0.273 0.000 2.280 252 K HA -0.037 4.282 4.320 -0.001 0.000 0.202 252 K C 0.051 176.855 176.600 0.340 0.000 1.047 252 K CA 1.206 57.678 56.287 0.308 0.000 0.942 252 K CB -0.315 32.295 32.500 0.184 0.000 0.739 252 K HN 0.336 nan 8.250 nan 0.000 0.457 253 N N 0.544 119.418 118.700 0.290 0.000 2.270 253 N HA 0.066 4.805 4.740 -0.001 0.000 0.198 253 N C 0.544 176.247 175.510 0.320 0.000 1.117 253 N CA 0.831 54.045 53.050 0.274 0.000 0.845 253 N CB 1.021 39.647 38.487 0.231 0.000 0.980 253 N HN 0.536 nan 8.380 nan 0.000 0.486 254 G N 0.133 109.136 108.800 0.339 0.000 2.153 254 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.252 254 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.252 254 G C -0.082 175.197 174.900 0.631 0.000 0.994 254 G CA 0.226 45.517 45.100 0.317 0.000 0.698 254 G HN 0.191 nan 8.290 nan 0.000 0.521 255 V N 1.048 121.276 119.914 0.523 0.000 2.546 255 V HA 0.553 4.672 4.120 -0.001 0.000 0.284 255 V C 0.939 177.271 176.094 0.397 0.000 1.050 255 V CA -0.735 61.766 62.300 0.335 0.000 0.981 255 V CB 1.603 33.472 31.823 0.077 0.000 0.990 255 V HN 0.450 nan 8.190 nan 0.000 0.474 256 L N 6.147 127.575 121.223 0.341 0.000 2.416 256 L HA 0.303 4.643 4.340 -0.001 0.000 0.272 256 L C -0.166 176.686 176.870 -0.030 0.000 1.161 256 L CA 0.678 55.544 54.840 0.042 0.000 0.845 256 L CB 0.255 42.325 42.059 0.017 0.000 1.119 256 L HN 0.481 nan 8.230 nan 0.000 0.464 257 L N 4.217 125.372 121.223 -0.113 0.000 2.399 257 L HA 0.217 4.556 4.340 -0.001 0.000 0.266 257 L C 0.994 177.819 176.870 -0.075 0.000 1.114 257 L CA -0.352 54.450 54.840 -0.063 0.000 0.804 257 L CB 0.830 42.857 42.059 -0.054 0.000 1.146 257 L HN 0.640 nan 8.230 nan 0.000 0.451 258 D N 0.621 120.996 120.400 -0.041 0.000 2.219 258 D HA -0.161 4.478 4.640 -0.001 0.000 0.205 258 D C 1.450 177.726 176.300 -0.040 0.000 0.970 258 D CA 1.306 55.286 54.000 -0.033 0.000 0.851 258 D CB 0.149 40.938 40.800 -0.018 0.000 0.943 258 D HN 0.698 nan 8.370 nan 0.000 0.488 259 N N -1.180 117.493 118.700 -0.045 0.000 2.383 259 N HA 0.015 4.754 4.740 -0.001 0.000 0.192 259 N C -0.136 175.337 175.510 -0.062 0.000 1.141 259 N CA -0.220 52.804 53.050 -0.044 0.000 0.851 259 N CB 0.411 38.878 38.487 -0.034 0.000 0.976 259 N HN -0.192 nan 8.380 nan 0.000 0.465 260 S N 0.636 116.279 115.700 -0.095 0.000 2.585 260 S HA 0.054 4.523 4.470 -0.001 0.000 0.273 260 S C 0.790 175.344 174.600 -0.077 0.000 1.339 260 S CA -0.651 57.477 58.200 -0.121 0.000 1.028 260 S CB 0.864 63.936 63.200 -0.214 0.000 0.906 260 S HN 0.355 nan 8.310 nan 0.000 0.528 261 N N 0.311 118.978 118.700 -0.056 0.000 2.223 261 N HA -0.056 4.683 4.740 -0.001 0.000 0.185 261 N C 0.268 175.763 175.510 -0.025 0.000 1.016 261 N CA 0.437 53.473 53.050 -0.023 0.000 0.863 261 N CB -0.195 38.299 38.487 0.012 0.000 0.983 261 N HN 0.426 nan 8.380 nan 0.000 0.429 262 L N 1.067 122.260 121.223 -0.049 0.000 2.367 262 L HA 0.340 4.679 4.340 -0.001 0.000 0.275 262 L C 0.647 177.496 176.870 -0.035 0.000 1.129 262 L CA -0.272 54.540 54.840 -0.047 0.000 0.839 262 L CB 0.324 42.314 42.059 -0.116 0.000 1.133 262 L HN 0.030 nan 8.230 nan 0.000 0.453 263 G N 3.592 112.405 108.800 0.021 0.000 2.467 263 G HA2 0.165 4.124 3.960 -0.001 0.000 0.257 263 G HA3 0.165 4.124 3.960 -0.001 0.000 0.257 263 G C 0.425 175.379 174.900 0.091 0.000 1.227 263 G CA -0.466 44.663 45.100 0.048 0.000 0.835 263 G HN 0.858 nan 8.290 nan 0.000 0.556 264 K N 1.497 121.940 120.400 0.072 0.000 2.217 264 K HA -0.022 4.297 4.320 -0.001 0.000 0.202 264 K C 2.744 179.410 176.600 0.111 0.000 1.051 264 K CA 0.940 57.291 56.287 0.107 0.000 0.952 264 K CB 0.057 32.583 32.500 0.044 0.000 0.736 264 K HN 0.498 nan 8.250 nan 0.000 0.453 265 A N 0.466 123.323 122.820 0.061 0.000 1.940 265 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 265 A C 1.144 178.568 177.584 -0.266 0.000 1.176 265 A CA 1.408 53.392 52.037 -0.088 0.000 0.631 265 A CB -0.374 18.598 19.000 -0.047 0.000 0.814 265 A HN 0.368 nan 8.150 nan 0.000 0.446 266 Y N -3.139 117.239 120.300 0.130 0.000 2.682 266 Y HA 0.186 4.735 4.550 -0.001 0.000 0.251 266 Y C 0.164 176.195 175.900 0.218 0.000 1.172 266 Y CA -0.859 57.316 58.100 0.125 0.000 1.186 266 Y CB 0.390 38.885 38.460 0.057 0.000 1.216 266 Y HN 0.522 nan 8.280 nan 0.000 0.540 267 W N 3.161 124.558 121.300 0.162 0.000 2.367 267 W HA 0.396 5.056 4.660 -0.001 0.000 0.329 267 W C -1.052 175.602 176.519 0.226 0.000 1.066 267 W CA 0.108 57.566 57.345 0.187 0.000 1.435 267 W CB 0.585 30.152 29.460 0.179 0.000 1.296 267 W HN 0.113 nan 8.180 nan 0.000 0.401 268 N N 3.732 122.278 118.700 -0.256 0.000 3.179 268 N HA 0.325 5.065 4.740 -0.001 0.000 0.250 268 N C -1.412 173.866 175.510 -0.386 0.000 1.507 268 N CA -0.692 52.248 53.050 -0.183 0.000 0.883 268 N CB 0.699 39.244 38.487 0.096 0.000 1.435 268 N HN 0.074 nan 8.380 nan 0.000 0.532 269 F N 1.263 121.073 119.950 -0.233 0.000 2.506 269 F HA 0.278 4.805 4.527 -0.001 0.000 0.351 269 F C 1.684 177.364 175.800 -0.200 0.000 1.136 269 F CA 0.066 57.875 58.000 -0.319 0.000 1.298 269 F CB 0.446 39.273 39.000 -0.289 0.000 1.145 269 F HN 0.264 nan 8.300 nan 0.000 0.593 270 R N 1.291 121.659 120.500 -0.219 0.000 2.543 270 R HA 0.367 4.706 4.340 -0.001 0.000 0.277 270 R C -0.775 175.461 176.300 -0.107 0.000 1.074 270 R CA 0.005 55.870 56.100 -0.391 0.000 1.076 270 R CB 0.670 30.328 30.300 -1.070 0.000 0.993 270 R HN 0.633 nan 8.270 nan 0.000 0.459 271 S N 2.900 118.622 115.700 0.037 0.000 2.737 271 S HA 0.491 4.961 4.470 -0.001 0.000 0.269 271 S C -0.031 174.636 174.600 0.112 0.000 1.150 271 S CA 0.282 58.509 58.200 0.046 0.000 1.077 271 S CB 0.718 63.957 63.200 0.066 0.000 1.075 271 S HN 1.170 nan 8.310 nan 0.000 0.476 272 G N 5.055 113.896 108.800 0.070 0.000 2.550 272 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.277 272 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.277 272 G C 0.227 175.281 174.900 0.258 0.000 1.190 272 G CA 0.331 45.502 45.100 0.118 0.000 0.971 272 G HN 0.680 nan 8.290 nan 0.000 0.559 273 N N 1.241 120.111 118.700 0.284 0.000 2.276 273 N HA 0.364 5.103 4.740 -0.001 0.000 0.212 273 N C 0.568 176.269 175.510 0.319 0.000 1.127 273 N CA 1.020 54.300 53.050 0.382 0.000 0.834 273 N CB 0.838 39.438 38.487 0.189 0.000 1.014 273 N HN 0.559 nan 8.380 nan 0.000 0.491 274 S N -0.550 115.378 115.700 0.379 0.000 3.255 274 S HA 0.498 4.968 4.470 -0.001 0.000 0.305 274 S C -0.971 173.906 174.600 0.461 0.000 1.067 274 S CA -0.538 57.854 58.200 0.320 0.000 0.966 274 S CB 0.692 64.021 63.200 0.216 0.000 1.366 274 S HN 0.031 nan 8.310 nan 0.000 0.717 275 N N 0.378 119.277 118.700 0.333 0.000 2.457 275 N HA 0.458 5.197 4.740 -0.001 0.000 0.290 275 N C -0.872 174.742 175.510 0.173 0.000 1.232 275 N CA -0.441 52.782 53.050 0.289 0.000 0.852 275 N CB 1.275 39.911 38.487 0.249 0.000 1.313 275 N HN 0.560 nan 8.380 nan 0.000 0.522 276 V N -0.574 119.427 119.914 0.145 0.000 2.843 276 V HA 0.119 4.239 4.120 -0.001 0.000 0.305 276 V C 1.370 177.517 176.094 0.087 0.000 1.065 276 V CA -0.129 62.233 62.300 0.103 0.000 1.116 276 V CB 0.454 32.338 31.823 0.101 0.000 0.968 276 V HN 0.818 nan 8.190 nan 0.000 0.487 277 S N 1.967 117.704 115.700 0.061 0.000 2.447 277 S HA -0.049 4.421 4.470 -0.001 0.000 0.233 277 S C 0.847 175.470 174.600 0.038 0.000 1.006 277 S CA 0.768 58.994 58.200 0.044 0.000 0.957 277 S CB -0.720 62.500 63.200 0.034 0.000 0.773 277 S HN 0.956 nan 8.310 nan 0.000 0.507 278 T N 2.909 117.495 114.554 0.053 0.000 2.749 278 T HA 0.683 5.032 4.350 -0.001 0.000 0.287 278 T C 0.010 174.763 174.700 0.088 0.000 0.970 278 T CA -0.375 61.758 62.100 0.056 0.000 0.980 278 T CB 1.392 70.293 68.868 0.054 0.000 0.924 278 T HN 0.436 nan 8.240 nan 0.000 0.456 279 A N 3.959 126.810 122.820 0.052 0.000 2.545 279 A HA 0.349 4.669 4.320 -0.001 0.000 0.253 279 A C 0.217 177.839 177.584 0.065 0.000 1.074 279 A CA -0.393 51.665 52.037 0.035 0.000 0.760 279 A CB -0.729 18.252 19.000 -0.031 0.000 1.005 279 A HN 0.875 nan 8.150 nan 0.000 0.506 280 Y N 0.877 121.248 120.300 0.118 0.000 2.457 280 Y HA 0.388 4.937 4.550 -0.001 0.000 0.341 280 Y C 0.666 176.662 175.900 0.160 0.000 1.240 280 Y CA -0.216 57.995 58.100 0.185 0.000 1.437 280 Y CB 0.687 39.358 38.460 0.351 0.000 1.328 280 Y HN 0.633 nan 8.280 nan 0.000 0.588 281 E N 0.825 121.223 120.200 0.330 0.000 2.399 281 E HA 0.155 4.505 4.350 -0.001 0.000 0.205 281 E C -0.446 176.354 176.600 0.333 0.000 0.906 281 E CA 0.322 56.853 56.400 0.218 0.000 0.998 281 E CB 0.497 30.282 29.700 0.143 0.000 1.002 281 E HN 0.525 nan 8.360 nan 0.000 0.501 282 K N 0.262 120.941 120.400 0.464 0.000 2.507 282 K HA 0.614 4.934 4.320 -0.001 0.000 0.251 282 K C -0.845 176.060 176.600 0.508 0.000 0.943 282 K CA -0.479 56.056 56.287 0.414 0.000 0.794 282 K CB 2.296 34.956 32.500 0.267 0.000 1.188 282 K HN -0.098 nan 8.250 nan 0.000 0.428 283 A N 3.858 126.946 122.820 0.448 0.000 2.958 283 A HA 0.259 4.579 4.320 -0.001 0.000 0.214 283 A C 0.764 178.447 177.584 0.164 0.000 0.902 283 A CA -0.302 51.948 52.037 0.354 0.000 1.136 283 A CB -0.388 18.565 19.000 -0.077 0.000 1.250 283 A HN 0.712 nan 8.150 nan 0.000 0.497 284 I N -0.233 120.427 120.570 0.152 0.000 2.493 284 I HA -0.140 4.029 4.170 -0.001 0.000 0.254 284 I C 2.390 178.294 176.117 -0.355 0.000 1.160 284 I CA 1.621 62.870 61.300 -0.086 0.000 1.445 284 I CB 0.051 38.100 38.000 0.082 0.000 1.086 284 I HN 0.490 nan 8.210 nan 0.000 0.433 285 G N -0.059 108.231 108.800 -0.850 0.000 2.744 285 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.211 285 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.211 285 G C 1.114 175.505 174.900 -0.848 0.000 1.143 285 G CA 0.103 44.430 45.100 -1.289 0.000 0.788 285 G HN 0.309 nan 8.290 nan 0.000 0.534 286 F N -0.022 119.642 119.950 -0.477 0.000 2.678 286 F HA 0.460 4.986 4.527 -0.001 0.000 0.305 286 F C 1.129 176.813 175.800 -0.193 0.000 1.090 286 F CA -0.268 57.570 58.000 -0.270 0.000 1.272 286 F CB 0.318 39.190 39.000 -0.214 0.000 1.060 286 F HN -0.064 nan 8.300 nan 0.000 0.576 287 M N 1.326 120.794 119.600 -0.220 0.000 2.274 287 M HA 0.301 4.781 4.480 -0.001 0.000 0.344 287 M C -2.454 173.788 176.300 -0.096 0.000 1.161 287 M CA -2.509 52.559 55.300 -0.386 0.000 1.126 287 M CB 0.260 32.203 32.600 -1.095 0.000 1.522 287 M HN -0.276 nan 8.290 nan 0.000 0.461 288 P HA 0.036 nan 4.420 nan 0.000 0.271 288 P C -0.227 177.239 177.300 0.276 0.000 1.220 288 P CA -0.174 62.991 63.100 0.108 0.000 0.768 288 P CB 0.164 31.782 31.700 -0.136 0.000 0.848 289 N N 3.418 122.242 118.700 0.207 0.000 2.411 289 N HA -0.041 4.698 4.740 -0.001 0.000 0.265 289 N C 0.922 176.472 175.510 0.067 0.000 1.266 289 N CA 0.320 53.400 53.050 0.049 0.000 0.889 289 N CB 0.381 38.780 38.487 -0.147 0.000 1.069 289 N HN 0.368 nan 8.380 nan 0.000 0.476 290 L N 3.947 125.252 121.223 0.137 0.000 2.291 290 L HA -0.104 4.236 4.340 -0.001 0.000 0.214 290 L C 2.131 179.021 176.870 0.033 0.000 1.120 290 L CA 0.436 55.345 54.840 0.114 0.000 0.799 290 L CB 0.059 42.172 42.059 0.091 0.000 0.925 290 L HN 0.423 nan 8.230 nan 0.000 0.446 291 V N -0.320 119.580 119.914 -0.023 0.000 2.379 291 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 291 V C 2.678 178.709 176.094 -0.105 0.000 1.044 291 V CA 1.642 63.914 62.300 -0.047 0.000 1.036 291 V CB -0.662 31.130 31.823 -0.052 0.000 0.664 291 V HN 0.450 nan 8.190 nan 0.000 0.453 292 A N -0.842 121.820 122.820 -0.265 0.000 1.902 292 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 292 A C 0.940 178.327 177.584 -0.328 0.000 1.181 292 A CA 1.471 53.213 52.037 -0.490 0.000 0.623 292 A CB -0.358 18.013 19.000 -1.049 0.000 0.818 292 A HN 0.617 nan 8.150 nan 0.000 0.443 293 Y N -0.763 119.585 120.300 0.080 0.000 2.662 293 Y HA 0.414 4.963 4.550 -0.001 0.000 0.358 293 Y C -2.917 173.038 175.900 0.091 0.000 1.041 293 Y CA -4.045 54.120 58.100 0.109 0.000 1.184 293 Y CB 0.004 38.552 38.460 0.145 0.000 1.114 293 Y HN 0.083 nan 8.280 nan 0.000 0.650 294 P HA 0.111 nan 4.420 nan 0.000 0.274 294 P C -0.010 177.349 177.300 0.097 0.000 1.237 294 P CA -0.490 62.678 63.100 0.113 0.000 0.793 294 P CB 1.039 32.793 31.700 0.090 0.000 0.977 295 K N 1.827 122.258 120.400 0.052 0.000 2.276 295 K HA 0.225 4.545 4.320 -0.001 0.000 0.259 295 K C -2.111 174.504 176.600 0.024 0.000 1.001 295 K CA -1.577 54.727 56.287 0.028 0.000 0.927 295 K CB -1.186 31.311 32.500 -0.003 0.000 0.969 295 K HN 0.346 nan 8.250 nan 0.000 0.490 296 P HA -0.009 nan 4.420 nan 0.000 0.265 296 P C -0.314 176.987 177.300 0.002 0.000 1.187 296 P CA 0.281 63.383 63.100 0.003 0.000 0.766 296 P CB 0.579 32.274 31.700 -0.008 0.000 0.820 297 S N 0.768 116.467 115.700 -0.000 0.000 2.703 297 S HA 0.313 4.783 4.470 -0.001 0.000 0.273 297 S C 0.334 174.929 174.600 -0.008 0.000 1.178 297 S CA -0.620 57.580 58.200 -0.001 0.000 0.838 297 S CB 0.502 63.707 63.200 0.008 0.000 1.178 297 S HN 0.397 nan 8.310 nan 0.000 0.494 298 N N 0.436 119.132 118.700 -0.007 0.000 2.398 298 N HA 0.166 4.905 4.740 -0.001 0.000 0.188 298 N C -0.040 175.460 175.510 -0.017 0.000 1.122 298 N CA -0.010 53.032 53.050 -0.014 0.000 0.866 298 N CB -0.229 38.252 38.487 -0.011 0.000 0.970 298 N HN 0.438 nan 8.380 nan 0.000 0.462 299 S N 0.447 116.142 115.700 -0.008 0.000 2.600 299 S HA 0.062 4.531 4.470 -0.001 0.000 0.265 299 S C 0.142 174.714 174.600 -0.047 0.000 1.325 299 S CA -0.709 57.487 58.200 -0.008 0.000 1.002 299 S CB 1.010 64.225 63.200 0.026 0.000 0.921 299 S HN 0.394 nan 8.310 nan 0.000 0.554 300 K N 1.500 121.844 120.400 -0.093 0.000 2.451 300 K HA -0.000 4.319 4.320 -0.001 0.000 0.280 300 K C -0.147 176.265 176.600 -0.313 0.000 1.020 300 K CA 0.047 56.183 56.287 -0.252 0.000 1.008 300 K CB 0.365 32.614 32.500 -0.419 0.000 0.917 300 K HN 0.245 nan 8.250 nan 0.000 0.478 301 K N 4.818 125.054 120.400 -0.273 0.000 2.262 301 K HA 0.102 4.422 4.320 -0.001 0.000 0.282 301 K C -1.289 175.168 176.600 -0.239 0.000 1.066 301 K CA -0.235 55.953 56.287 -0.165 0.000 0.901 301 K CB 0.276 32.725 32.500 -0.085 0.000 1.089 301 K HN 0.448 nan 8.250 nan 0.000 0.476 302 Y N 0.579 120.904 120.300 0.041 0.000 2.376 302 Y HA 0.254 4.804 4.550 -0.001 0.000 0.325 302 Y C 1.260 177.196 175.900 0.061 0.000 1.199 302 Y CA -0.250 57.881 58.100 0.051 0.000 1.206 302 Y CB 1.604 40.100 38.460 0.060 0.000 1.229 302 Y HN 0.663 nan 8.280 nan 0.000 0.480 303 A N 2.075 125.037 122.820 0.236 0.000 2.208 303 A HA -0.042 4.277 4.320 -0.001 0.000 0.209 303 A C 2.002 179.683 177.584 0.163 0.000 1.161 303 A CA 0.538 52.666 52.037 0.152 0.000 0.782 303 A CB -0.617 18.463 19.000 0.134 0.000 0.816 303 A HN 0.883 nan 8.150 nan 0.000 0.477 304 R N 0.621 121.251 120.500 0.216 0.000 2.237 304 R HA -0.120 4.219 4.340 -0.001 0.000 0.219 304 R C 0.575 177.064 176.300 0.315 0.000 1.080 304 R CA 1.414 57.657 56.100 0.240 0.000 0.995 304 R CB -0.608 29.825 30.300 0.222 0.000 0.875 304 R HN 0.424 nan 8.270 nan 0.000 0.462 305 D N 0.963 121.529 120.400 0.277 0.000 2.352 305 D HA 0.007 4.647 4.640 -0.001 0.000 0.232 305 D C 0.354 176.595 176.300 -0.098 0.000 1.055 305 D CA 0.202 54.300 54.000 0.164 0.000 0.891 305 D CB -0.093 40.825 40.800 0.196 0.000 0.897 305 D HN 0.365 nan 8.370 nan 0.000 0.529 306 I N 0.100 120.620 120.570 -0.083 0.000 2.474 306 I HA 0.317 4.486 4.170 -0.001 0.000 0.294 306 I C -0.716 175.303 176.117 -0.163 0.000 1.005 306 I CA -1.276 59.862 61.300 -0.269 0.000 1.113 306 I CB 2.605 40.449 38.000 -0.260 0.000 1.289 306 I HN -0.306 nan 8.210 nan 0.000 0.436 307 V N 5.986 125.718 119.914 -0.302 0.000 2.487 307 V HA 0.365 4.485 4.120 -0.001 0.000 0.298 307 V C -0.914 175.026 176.094 -0.258 0.000 1.028 307 V CA -0.724 61.502 62.300 -0.123 0.000 0.860 307 V CB 1.407 33.222 31.823 -0.012 0.000 0.991 307 V HN 0.423 nan 8.190 nan 0.000 0.427 308 Y N 2.335 122.589 120.300 -0.076 0.000 2.334 308 Y HA 0.751 5.300 4.550 -0.001 0.000 0.328 308 Y C 0.857 176.637 175.900 -0.199 0.000 1.130 308 Y CA 0.215 58.223 58.100 -0.153 0.000 1.163 308 Y CB 2.148 40.539 38.460 -0.115 0.000 1.207 308 Y HN 0.777 nan 8.280 nan 0.000 0.471 309 G N 0.503 109.109 108.800 -0.325 0.000 2.694 309 G HA2 0.605 4.564 3.960 -0.001 0.000 0.290 309 G HA3 0.605 4.564 3.960 -0.001 0.000 0.290 309 G C -1.566 173.002 174.900 -0.553 0.000 1.386 309 G CA -0.876 43.714 45.100 -0.851 0.000 0.872 309 G HN 0.376 nan 8.290 nan 0.000 0.475 310 T N 0.533 114.805 114.554 -0.469 0.000 2.841 310 T HA 0.566 4.916 4.350 -0.001 0.000 0.285 310 T C -0.417 174.131 174.700 -0.253 0.000 0.991 310 T CA -0.164 61.756 62.100 -0.300 0.000 0.966 310 T CB 1.241 69.994 68.868 -0.192 0.000 0.962 310 T HN 0.766 nan 8.240 nan 0.000 0.438 311 I N -0.557 119.840 120.570 -0.289 0.000 3.170 311 I HA 0.789 4.959 4.170 -0.001 0.000 0.312 311 I C -1.553 174.302 176.117 -0.438 0.000 1.085 311 I CA -1.718 59.503 61.300 -0.132 0.000 0.999 311 I CB 0.936 38.962 38.000 0.045 0.000 1.233 311 I HN 0.482 nan 8.210 nan 0.000 0.467 312 Y N 2.196 122.475 120.300 -0.035 0.000 2.361 312 Y HA 0.633 5.182 4.550 -0.001 0.000 0.337 312 Y C -0.520 175.276 175.900 -0.174 0.000 0.965 312 Y CA -0.785 57.266 58.100 -0.082 0.000 1.091 312 Y CB 1.728 40.166 38.460 -0.037 0.000 1.182 312 Y HN 0.400 nan 8.280 nan 0.000 0.450 313 L N 3.243 124.337 121.223 -0.215 0.000 2.410 313 L HA 0.288 4.628 4.340 -0.001 0.000 0.273 313 L C 1.244 177.989 176.870 -0.209 0.000 1.152 313 L CA 0.327 54.946 54.840 -0.369 0.000 0.855 313 L CB 0.294 41.956 42.059 -0.662 0.000 1.129 313 L HN 1.079 nan 8.230 nan 0.000 0.463 314 G N 2.338 111.036 108.800 -0.171 0.000 2.166 314 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 314 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 314 G C 0.959 175.828 174.900 -0.051 0.000 0.986 314 G CA 0.556 45.594 45.100 -0.104 0.000 0.683 314 G HN 1.428 nan 8.290 nan 0.000 0.527 315 G N -1.638 107.150 108.800 -0.020 0.000 2.155 315 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 315 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 315 G C 0.288 175.183 174.900 -0.008 0.000 0.983 315 G CA 1.297 46.400 45.100 0.005 0.000 0.676 315 G HN 1.088 nan 8.290 nan 0.000 0.528 316 K N 0.704 121.107 120.400 0.004 0.000 2.227 316 K HA 0.468 4.787 4.320 -0.001 0.000 0.280 316 K C -0.837 175.783 176.600 0.033 0.000 1.041 316 K CA -1.877 54.410 56.287 0.001 0.000 0.905 316 K CB 1.710 34.208 32.500 -0.004 0.000 1.068 316 K HN 0.042 nan 8.250 nan 0.000 0.470 317 P HA -0.124 nan 4.420 nan 0.000 0.226 317 P C -0.177 177.163 177.300 0.065 0.000 1.153 317 P CA 0.982 63.978 63.100 -0.173 0.000 0.777 317 P CB 0.321 31.917 31.700 -0.173 0.000 0.794 318 D N -0.986 119.486 120.400 0.120 0.000 2.342 318 D HA -0.027 4.613 4.640 -0.001 0.000 0.221 318 D C 0.455 176.902 176.300 0.245 0.000 1.101 318 D CA 0.084 54.184 54.000 0.168 0.000 0.837 318 D CB -0.383 40.480 40.800 0.105 0.000 0.938 318 D HN 0.210 nan 8.370 nan 0.000 0.508 319 Q N 1.480 121.450 119.800 0.283 0.000 2.773 319 Q HA 0.260 4.600 4.340 -0.001 0.000 0.373 319 Q C -2.494 173.576 176.000 0.116 0.000 0.940 319 Q CA -1.681 54.249 55.803 0.211 0.000 1.015 319 Q CB 1.780 30.462 28.738 -0.093 0.000 1.349 319 Q HN 0.241 nan 8.270 nan 0.000 0.413 320 P HA 0.219 nan 4.420 nan 0.000 0.275 320 P C -0.907 176.348 177.300 -0.075 0.000 1.228 320 P CA 0.011 62.895 63.100 -0.359 0.000 0.786 320 P CB 1.392 32.950 31.700 -0.236 0.000 0.927 321 A N 2.543 125.260 122.820 -0.172 0.000 2.449 321 A HA 0.535 4.854 4.320 -0.001 0.000 0.302 321 A C -0.805 176.782 177.584 0.006 0.000 1.048 321 A CA -0.725 51.369 52.037 0.096 0.000 0.708 321 A CB 1.366 20.479 19.000 0.187 0.000 1.274 321 A HN 0.285 nan 8.150 nan 0.000 0.410 322 V N 2.683 122.638 119.914 0.068 0.000 2.498 322 V HA 0.317 4.436 4.120 -0.001 0.000 0.279 322 V C 0.113 176.130 176.094 -0.128 0.000 1.048 322 V CA -0.101 62.176 62.300 -0.039 0.000 0.967 322 V CB 1.223 33.055 31.823 0.015 0.000 0.988 322 V HN 0.722 nan 8.190 nan 0.000 0.473 323 I N 5.537 125.934 120.570 -0.288 0.000 2.328 323 I HA 0.441 4.611 4.170 -0.001 0.000 0.287 323 I C 0.002 175.854 176.117 -0.442 0.000 1.012 323 I CA -0.459 60.528 61.300 -0.522 0.000 1.195 323 I CB 0.566 38.218 38.000 -0.580 0.000 1.350 323 I HN 0.617 nan 8.210 nan 0.000 0.464 324 K N 6.268 126.382 120.400 -0.477 0.000 2.263 324 K HA 0.420 4.740 4.320 -0.001 0.000 0.272 324 K C -1.020 175.230 176.600 -0.583 0.000 1.033 324 K CA -0.378 55.543 56.287 -0.609 0.000 0.884 324 K CB 1.093 33.224 32.500 -0.615 0.000 1.107 324 K HN 0.572 nan 8.250 nan 0.000 0.460 325 T N 2.897 117.054 114.554 -0.662 0.000 2.771 325 T HA 0.300 4.649 4.350 -0.001 0.000 0.281 325 T C -0.716 173.380 174.700 -1.007 0.000 0.982 325 T CA -0.424 61.183 62.100 -0.823 0.000 0.978 325 T CB 1.529 69.838 68.868 -0.930 0.000 0.930 325 T HN 0.479 nan 8.240 nan 0.000 0.447 326 T N 3.365 117.313 114.554 -1.010 0.000 2.861 326 T HA 0.597 4.947 4.350 -0.001 0.000 0.287 326 T C -0.915 173.224 174.700 -0.935 0.000 1.003 326 T CA -0.550 61.021 62.100 -0.882 0.000 0.977 326 T CB 0.582 69.152 68.868 -0.497 0.000 0.996 326 T HN 0.317 nan 8.240 nan 0.000 0.448 327 F N 1.935 121.659 119.950 -0.377 0.000 2.420 327 F HA 0.418 4.945 4.527 -0.001 0.000 0.342 327 F C 1.241 176.960 175.800 -0.135 0.000 1.113 327 F CA -1.259 56.536 58.000 -0.342 0.000 1.059 327 F CB 0.386 39.011 39.000 -0.625 0.000 1.128 327 F HN 0.700 nan 8.300 nan 0.000 0.475 328 N N 1.529 120.305 118.700 0.127 0.000 2.735 328 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 328 N C 0.461 176.004 175.510 0.055 0.000 1.083 328 N CA 0.156 53.284 53.050 0.129 0.000 0.703 328 N CB -0.389 38.219 38.487 0.201 0.000 1.005 328 N HN 0.593 nan 8.380 nan 0.000 0.550 329 Q N -0.278 119.518 119.800 -0.006 0.000 2.247 329 Q HA 0.124 4.463 4.340 -0.001 0.000 0.211 329 Q C 0.228 176.208 176.000 -0.034 0.000 0.861 329 Q CA 0.559 56.345 55.803 -0.028 0.000 0.949 329 Q CB 0.609 29.306 28.738 -0.068 0.000 1.115 329 Q HN 0.422 nan 8.270 nan 0.000 0.507 330 E N 1.529 121.712 120.200 -0.028 0.000 2.345 330 E HA 0.211 4.561 4.350 -0.001 0.000 0.259 330 E C 0.391 176.982 176.600 -0.015 0.000 1.117 330 E CA 0.037 56.420 56.400 -0.029 0.000 0.913 330 E CB 1.027 30.707 29.700 -0.033 0.000 1.057 330 E HN 0.110 nan 8.360 nan 0.000 0.432 331 T N -3.793 110.751 114.554 -0.017 0.000 2.938 331 T HA 0.571 4.920 4.350 -0.001 0.000 0.285 331 T C 0.773 175.467 174.700 -0.010 0.000 1.028 331 T CA -0.309 61.784 62.100 -0.013 0.000 1.005 331 T CB 1.469 70.328 68.868 -0.014 0.000 1.157 331 T HN 0.609 nan 8.240 nan 0.000 0.550 332 G N 0.023 108.819 108.800 -0.007 0.000 2.246 332 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.273 332 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.273 332 G C 0.325 175.230 174.900 0.007 0.000 1.055 332 G CA 0.168 45.267 45.100 -0.002 0.000 0.851 332 G HN 2.122 nan 8.290 nan 0.000 0.500 333 C N -3.618 115.690 119.300 0.013 0.000 3.303 333 C HA 0.762 5.222 4.460 -0.001 0.000 0.340 333 C C 0.842 175.839 174.990 0.012 0.000 1.274 333 C CA -0.488 58.555 59.018 0.042 0.000 1.234 333 C CB 1.700 29.477 27.740 0.062 0.000 1.532 333 C HN 0.133 nan 8.230 nan 0.000 0.483 334 E N -0.076 120.136 120.200 0.021 0.000 2.122 334 E HA 0.157 4.507 4.350 -0.001 0.000 0.190 334 E C -0.336 175.983 176.600 -0.467 0.000 0.977 334 E CA 1.449 57.715 56.400 -0.223 0.000 0.820 334 E CB 0.085 29.655 29.700 -0.217 0.000 0.770 334 E HN 0.782 nan 8.360 nan 0.000 0.462 335 Y N -0.979 119.438 120.300 0.196 0.000 2.609 335 Y HA 0.404 4.954 4.550 -0.001 0.000 0.342 335 Y C 0.042 176.131 175.900 0.314 0.000 1.058 335 Y CA -1.033 57.200 58.100 0.221 0.000 1.055 335 Y CB 2.029 40.602 38.460 0.189 0.000 1.292 335 Y HN -0.222 nan 8.280 nan 0.000 0.476 336 S N 0.421 116.385 115.700 0.440 0.000 2.552 336 S HA 0.806 5.275 4.470 -0.001 0.000 0.272 336 S C -1.747 172.983 174.600 0.217 0.000 1.150 336 S CA -0.828 57.565 58.200 0.321 0.000 0.849 336 S CB 1.390 64.650 63.200 0.100 0.000 1.113 336 S HN 0.559 nan 8.310 nan 0.000 0.458 337 I N 1.567 122.209 120.570 0.121 0.000 2.478 337 I HA 0.468 4.638 4.170 -0.001 0.000 0.287 337 I C -0.770 175.111 176.117 -0.393 0.000 1.042 337 I CA -0.407 60.804 61.300 -0.149 0.000 1.067 337 I CB 2.466 40.441 38.000 -0.042 0.000 1.233 337 I HN 0.682 nan 8.210 nan 0.000 0.431 338 T N 5.718 119.924 114.554 -0.580 0.000 2.829 338 T HA 0.589 4.939 4.350 -0.001 0.000 0.280 338 T C -0.773 173.504 174.700 -0.704 0.000 0.999 338 T CA -0.373 61.430 62.100 -0.495 0.000 0.983 338 T CB 0.957 69.636 68.868 -0.316 0.000 0.968 338 T HN 0.103 nan 8.240 nan 0.000 0.446 339 F N 2.732 122.585 119.950 -0.163 0.000 2.427 339 F HA 0.457 4.983 4.527 -0.001 0.000 0.348 339 F C 0.474 176.125 175.800 -0.250 0.000 1.125 339 F CA -1.161 56.688 58.000 -0.251 0.000 0.989 339 F CB 1.071 40.024 39.000 -0.080 0.000 1.165 339 F HN 0.417 nan 8.300 nan 0.000 0.442 340 N N 2.937 121.485 118.700 -0.255 0.000 2.425 340 N HA 0.493 5.232 4.740 -0.001 0.000 0.268 340 N C -1.595 173.656 175.510 -0.431 0.000 0.991 340 N CA -0.277 52.619 53.050 -0.258 0.000 0.931 340 N CB 0.631 38.974 38.487 -0.240 0.000 1.130 340 N HN 0.269 nan 8.380 nan 0.000 0.493 341 F N 2.085 121.757 119.950 -0.463 0.000 2.427 341 F HA 0.472 4.999 4.527 -0.001 0.000 0.346 341 F C 0.548 176.163 175.800 -0.308 0.000 1.120 341 F CA -0.375 57.361 58.000 -0.440 0.000 1.033 341 F CB 1.503 39.967 39.000 -0.893 0.000 1.126 341 F HN 0.474 nan 8.300 nan 0.000 0.462 342 S N 2.529 118.309 115.700 0.132 0.000 2.618 342 S HA 0.847 5.316 4.470 -0.001 0.000 0.277 342 S C -1.642 173.177 174.600 0.366 0.000 1.138 342 S CA -0.896 57.334 58.200 0.051 0.000 0.844 342 S CB 1.840 64.960 63.200 -0.133 0.000 1.127 342 S HN 0.713 nan 8.310 nan 0.000 0.474 343 W N -0.066 121.302 121.300 0.112 0.000 3.217 343 W HA 0.696 5.355 4.660 -0.001 0.000 0.323 343 W C 0.042 176.579 176.519 0.029 0.000 1.216 343 W CA -0.326 57.087 57.345 0.114 0.000 1.194 343 W CB 0.903 30.540 29.460 0.294 0.000 1.397 343 W HN 0.747 nan 8.180 nan 0.000 0.537 344 S N -0.407 115.354 115.700 0.101 0.000 2.512 344 S HA 0.266 4.736 4.470 -0.001 0.000 0.216 344 S C 0.287 174.867 174.600 -0.034 0.000 1.006 344 S CA -0.391 57.796 58.200 -0.022 0.000 0.915 344 S CB -0.058 63.123 63.200 -0.032 0.000 0.824 344 S HN 0.440 nan 8.310 nan 0.000 0.497 345 K N 2.009 122.363 120.400 -0.076 0.000 2.202 345 K HA 0.291 4.611 4.320 -0.001 0.000 0.264 345 K C -0.625 175.798 176.600 -0.294 0.000 1.010 345 K CA 0.040 56.146 56.287 -0.302 0.000 0.940 345 K CB 0.406 32.520 32.500 -0.642 0.000 0.983 345 K HN 0.024 nan 8.250 nan 0.000 0.475 346 T N 3.095 117.516 114.554 -0.223 0.000 3.162 346 T HA 0.166 4.515 4.350 -0.001 0.000 0.316 346 T C -0.666 173.998 174.700 -0.060 0.000 1.182 346 T CA -0.300 61.758 62.100 -0.069 0.000 1.015 346 T CB -0.478 68.381 68.868 -0.015 0.000 1.089 346 T HN 0.207 nan 8.240 nan 0.000 0.646 347 Y N 1.928 122.322 120.300 0.157 0.000 2.309 347 Y HA 0.319 4.869 4.550 -0.001 0.000 0.327 347 Y C 0.957 176.891 175.900 0.057 0.000 1.172 347 Y CA -1.348 56.791 58.100 0.065 0.000 1.280 347 Y CB 0.637 39.083 38.460 -0.024 0.000 1.234 347 Y HN 0.484 nan 8.280 nan 0.000 0.512 348 E N 3.433 123.756 120.200 0.206 0.000 2.207 348 E HA 0.235 4.584 4.350 -0.001 0.000 0.250 348 E C -0.928 175.707 176.600 0.059 0.000 0.890 348 E CA -0.475 55.990 56.400 0.109 0.000 0.749 348 E CB 0.005 29.752 29.700 0.078 0.000 1.193 348 E HN 0.678 nan 8.360 nan 0.000 0.423 349 N N 1.975 120.696 118.700 0.036 0.000 2.727 349 N HA -0.139 4.600 4.740 -0.001 0.000 0.251 349 N C -1.251 174.221 175.510 -0.064 0.000 1.040 349 N CA 0.740 53.778 53.050 -0.020 0.000 0.712 349 N CB -1.187 37.286 38.487 -0.023 0.000 0.912 349 N HN 0.191 nan 8.380 nan 0.000 0.545 350 V N 0.240 120.103 119.914 -0.085 0.000 2.398 350 V HA 0.206 4.326 4.120 -0.001 0.000 0.286 350 V C 0.855 176.826 176.094 -0.205 0.000 1.026 350 V CA -0.799 61.390 62.300 -0.185 0.000 0.868 350 V CB 2.027 33.648 31.823 -0.337 0.000 0.982 350 V HN 0.231 nan 8.190 nan 0.000 0.443 351 E N 3.536 123.614 120.200 -0.203 0.000 2.324 351 E HA 0.127 4.477 4.350 -0.001 0.000 0.271 351 E C -0.955 175.568 176.600 -0.128 0.000 1.028 351 E CA -0.417 55.881 56.400 -0.170 0.000 0.890 351 E CB 0.561 30.177 29.700 -0.140 0.000 1.004 351 E HN 0.576 nan 8.360 nan 0.000 0.431 352 F N 5.132 124.993 119.950 -0.148 0.000 2.515 352 F HA 0.131 4.657 4.527 -0.001 0.000 0.353 352 F C -0.495 175.253 175.800 -0.087 0.000 1.213 352 F CA -0.309 57.601 58.000 -0.150 0.000 1.194 352 F CB 0.141 39.067 39.000 -0.125 0.000 1.488 352 F HN 0.403 nan 8.300 nan 0.000 0.619 353 E N 1.821 121.950 120.200 -0.119 0.000 2.290 353 E HA 0.501 4.851 4.350 -0.001 0.000 0.274 353 E C -0.870 175.643 176.600 -0.145 0.000 0.889 353 E CA -0.968 55.399 56.400 -0.054 0.000 0.760 353 E CB 1.515 31.210 29.700 -0.008 0.000 1.206 353 E HN 0.229 nan 8.360 nan 0.000 0.419 354 T N -0.268 114.244 114.554 -0.071 0.000 2.932 354 T HA 0.674 5.024 4.350 -0.001 0.000 0.289 354 T C 0.483 175.200 174.700 0.029 0.000 1.039 354 T CA -0.267 61.798 62.100 -0.058 0.000 1.024 354 T CB 1.237 70.112 68.868 0.011 0.000 1.090 354 T HN 0.711 nan 8.240 nan 0.000 0.496 355 T N 0.501 115.097 114.554 0.069 0.000 2.667 355 T HA 0.443 4.792 4.350 -0.001 0.000 0.305 355 T C 0.332 175.129 174.700 0.161 0.000 1.022 355 T CA -0.714 61.457 62.100 0.119 0.000 0.995 355 T CB 0.080 69.051 68.868 0.171 0.000 1.026 355 T HN 0.660 nan 8.240 nan 0.000 0.527 356 S N 0.328 116.134 115.700 0.177 0.000 2.565 356 S HA 0.657 5.127 4.470 -0.001 0.000 0.290 356 S C -1.107 173.683 174.600 0.317 0.000 1.150 356 S CA -0.655 57.673 58.200 0.214 0.000 1.058 356 S CB 0.603 63.897 63.200 0.156 0.000 1.032 356 S HN 0.619 nan 8.310 nan 0.000 0.510 357 F N 1.432 121.486 119.950 0.173 0.000 2.551 357 F HA 0.579 5.105 4.527 -0.001 0.000 0.316 357 F C -0.407 175.548 175.800 0.258 0.000 1.089 357 F CA -0.379 57.748 58.000 0.212 0.000 0.915 357 F CB 1.711 40.843 39.000 0.220 0.000 1.186 357 F HN 0.431 nan 8.300 nan 0.000 0.456 358 T N 6.906 121.146 114.554 -0.523 0.000 2.829 358 T HA 0.683 5.032 4.350 -0.001 0.000 0.280 358 T C -1.108 173.195 174.700 -0.663 0.000 0.999 358 T CA -0.194 61.633 62.100 -0.454 0.000 0.983 358 T CB 0.957 69.697 68.868 -0.215 0.000 0.968 358 T HN 0.474 nan 8.240 nan 0.000 0.446 359 F N -0.225 119.479 119.950 -0.410 0.000 2.726 359 F HA 0.902 5.429 4.527 -0.001 0.000 0.324 359 F C -0.326 175.474 175.800 -0.000 0.000 1.140 359 F CA -1.330 56.562 58.000 -0.180 0.000 0.964 359 F CB 1.007 40.007 39.000 0.001 0.000 1.399 359 F HN 0.547 nan 8.300 nan 0.000 0.491 360 S N -0.285 115.546 115.700 0.218 0.000 2.661 360 S HA 0.887 5.357 4.470 -0.001 0.000 0.285 360 S C -1.659 173.119 174.600 0.297 0.000 1.138 360 S CA -0.552 57.680 58.200 0.052 0.000 0.855 360 S CB 2.202 65.374 63.200 -0.046 0.000 1.136 360 S HN 1.511 nan 8.310 nan 0.000 0.484 361 Y N -1.415 118.899 120.300 0.023 0.000 2.638 361 Y HA 0.729 5.279 4.550 -0.001 0.000 0.335 361 Y C -1.225 174.650 175.900 -0.041 0.000 1.155 361 Y CA -1.638 56.426 58.100 -0.061 0.000 1.046 361 Y CB 0.544 38.640 38.460 -0.606 0.000 1.303 361 Y HN 0.685 nan 8.280 nan 0.000 0.460 362 I N 2.985 123.710 120.570 0.259 0.000 2.471 362 I HA 0.468 4.637 4.170 -0.001 0.000 0.286 362 I C 0.467 176.622 176.117 0.063 0.000 1.079 362 I CA -0.378 60.950 61.300 0.046 0.000 1.398 362 I CB 0.926 38.876 38.000 -0.082 0.000 1.403 362 I HN 0.823 nan 8.210 nan 0.000 0.530 363 A N 4.965 127.731 122.820 -0.091 0.000 2.340 363 A HA 0.188 4.508 4.320 -0.001 0.000 0.268 363 A C 0.910 178.437 177.584 -0.096 0.000 1.100 363 A CA -0.421 51.543 52.037 -0.121 0.000 0.803 363 A CB 0.994 19.828 19.000 -0.277 0.000 1.043 363 A HN 0.762 nan 8.150 nan 0.000 0.488 364 Q N 0.756 120.503 119.800 -0.089 0.000 2.096 364 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 364 Q C 0.333 176.298 176.000 -0.058 0.000 0.982 364 Q CA 2.336 58.113 55.803 -0.045 0.000 0.850 364 Q CB 0.021 28.728 28.738 -0.052 0.000 0.901 364 Q HN 0.847 nan 8.270 nan 0.000 0.422 365 E N 0.000 120.125 120.200 -0.126 0.000 2.725 365 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 365 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440