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 2wgu_1_C DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPKIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFNFS WSKTYENVEF ETTSFTFSYI AQE 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.692 174.700 -0.013 0.000 1.109 183 T CA 0.000 61.904 62.100 -0.326 0.000 1.349 183 T CB 0.000 68.267 68.868 -1.001 0.000 0.612 184 R N 0.673 121.229 120.500 0.093 0.000 2.365 184 R HA 0.301 4.641 4.340 -0.000 0.000 0.223 184 R C -0.011 176.482 176.300 0.320 0.000 0.899 184 R CA 0.004 56.240 56.100 0.227 0.000 1.059 184 R CB 0.897 31.218 30.300 0.035 0.000 1.086 184 R HN 0.567 nan 8.270 nan 0.000 0.522 185 T N 1.050 115.694 114.554 0.150 0.000 2.881 185 T HA 0.403 4.752 4.350 -0.000 0.000 0.291 185 T C -0.802 173.689 174.700 -0.348 0.000 0.990 185 T CA -0.513 61.563 62.100 -0.040 0.000 0.976 185 T CB 1.790 70.513 68.868 -0.241 0.000 0.970 185 T HN -0.024 nan 8.240 nan 0.000 0.438 186 L N 4.944 125.807 121.223 -0.600 0.000 2.307 186 L HA 0.763 5.102 4.340 -0.000 0.000 0.282 186 L C -0.529 176.017 176.870 -0.540 0.000 1.051 186 L CA -0.631 53.594 54.840 -1.025 0.000 0.804 186 L CB 0.834 42.027 42.059 -1.443 0.000 1.197 186 L HN 0.693 nan 8.230 nan 0.000 0.431 187 W N 1.634 122.477 121.300 -0.762 0.000 2.959 187 W HA 0.366 5.026 4.660 -0.000 0.000 0.358 187 W C 0.003 176.504 176.519 -0.031 0.000 1.228 187 W CA -0.934 56.257 57.345 -0.257 0.000 1.183 187 W CB 0.503 29.924 29.460 -0.064 0.000 1.467 187 W HN 0.412 nan 8.180 nan 0.000 0.578 188 T N -1.762 112.920 114.554 0.214 0.000 3.107 188 T HA 0.281 4.631 4.350 -0.000 0.000 0.249 188 T C 0.312 174.841 174.700 -0.284 0.000 1.096 188 T CA 0.766 62.933 62.100 0.111 0.000 1.012 188 T CB -0.695 68.282 68.868 0.182 0.000 0.977 188 T HN 0.786 nan 8.240 nan 0.000 0.527 189 T N 3.407 117.349 114.554 -1.020 0.000 0.547 189 T HA -0.066 4.283 4.350 -0.000 0.000 0.773 189 T C -2.405 171.890 174.700 -0.675 0.000 0.992 189 T CA 0.164 61.609 62.100 -1.091 0.000 4.073 189 T CB -0.214 68.392 68.868 -0.436 0.000 2.301 189 T HN 0.242 nan 8.240 nan 0.000 0.397 190 P HA 0.107 nan 4.420 nan 0.000 0.258 190 P C 0.261 177.456 177.300 -0.174 0.000 1.403 190 P CA 0.108 63.015 63.100 -0.322 0.000 0.826 190 P CB -0.193 31.364 31.700 -0.238 0.000 1.414 191 D N -0.238 120.062 120.400 -0.167 0.000 2.440 191 D HA 0.037 4.677 4.640 -0.000 0.000 0.269 191 D C 1.036 177.287 176.300 -0.082 0.000 1.249 191 D CA -0.074 53.868 54.000 -0.096 0.000 1.055 191 D CB -0.554 40.201 40.800 -0.075 0.000 1.104 191 D HN -0.084 nan 8.370 nan 0.000 0.561 192 T N -4.124 110.393 114.554 -0.063 0.000 3.134 192 T HA 0.232 4.581 4.350 -0.000 0.000 0.260 192 T C 0.184 174.838 174.700 -0.076 0.000 1.027 192 T CA -0.632 61.431 62.100 -0.061 0.000 0.913 192 T CB -0.606 68.237 68.868 -0.042 0.000 1.046 192 T HN 0.202 nan 8.240 nan 0.000 0.553 193 S N 4.280 119.929 115.700 -0.085 0.000 2.488 193 S HA 0.323 4.792 4.470 -0.000 0.000 0.278 193 S C -2.374 172.115 174.600 -0.184 0.000 1.259 193 S CA -0.755 57.384 58.200 -0.102 0.000 1.061 193 S CB 0.434 63.596 63.200 -0.063 0.000 0.910 193 S HN 0.320 nan 8.310 nan 0.000 0.491 194 P HA 0.033 nan 4.420 nan 0.000 0.263 194 P C 0.239 177.274 177.300 -0.441 0.000 1.175 194 P CA 0.258 63.222 63.100 -0.226 0.000 0.761 194 P CB 0.281 31.888 31.700 -0.156 0.000 0.794 195 N N 0.809 119.234 118.700 -0.458 0.000 2.116 195 N HA 0.090 4.830 4.740 -0.000 0.000 0.230 195 N C -0.973 174.384 175.510 -0.255 0.000 1.326 195 N CA -0.100 52.512 53.050 -0.730 0.000 0.867 195 N CB -0.230 37.812 38.487 -0.741 0.000 1.174 195 N HN 0.314 nan 8.380 nan 0.000 0.506 196 C N 0.206 119.415 119.300 -0.152 0.000 2.888 196 C HA 0.794 5.253 4.460 -0.000 0.000 0.308 196 C C -1.265 173.691 174.990 -0.055 0.000 1.213 196 C CA -0.033 58.948 59.018 -0.062 0.000 1.461 196 C CB 1.145 28.859 27.740 -0.043 0.000 1.934 196 C HN 0.360 nan 8.230 nan 0.000 0.474 197 T N 5.505 120.042 114.554 -0.029 0.000 2.892 197 T HA 0.411 4.760 4.350 -0.000 0.000 0.311 197 T C 0.711 175.397 174.700 -0.023 0.000 1.033 197 T CA -0.189 61.895 62.100 -0.027 0.000 0.991 197 T CB 0.919 69.781 68.868 -0.009 0.000 0.981 197 T HN 0.581 nan 8.240 nan 0.000 0.457 198 I N 1.322 121.864 120.570 -0.047 0.000 2.726 198 I HA 0.204 4.374 4.170 -0.000 0.000 0.243 198 I C 2.342 178.470 176.117 0.018 0.000 1.082 198 I CA 0.401 61.670 61.300 -0.052 0.000 1.447 198 I CB -0.082 37.777 38.000 -0.235 0.000 1.250 198 I HN 0.641 nan 8.210 nan 0.000 0.453 199 A N -0.349 122.496 122.820 0.041 0.000 2.055 199 A HA 0.189 4.509 4.320 -0.000 0.000 0.205 199 A C 0.693 178.279 177.584 0.002 0.000 1.235 199 A CA 0.142 52.212 52.037 0.056 0.000 0.822 199 A CB 0.140 19.172 19.000 0.052 0.000 0.903 199 A HN 0.523 nan 8.150 nan 0.000 0.473 200 Q N -0.560 119.231 119.800 -0.016 0.000 2.462 200 Q HA 0.445 4.785 4.340 -0.000 0.000 0.285 200 Q C -1.767 174.216 176.000 -0.028 0.000 1.035 200 Q CA -0.838 54.950 55.803 -0.024 0.000 0.799 200 Q CB 0.750 29.467 28.738 -0.036 0.000 1.452 200 Q HN 0.027 nan 8.270 nan 0.000 0.404 201 D N 1.861 122.248 120.400 -0.022 0.000 2.531 201 D HA -0.047 4.592 4.640 -0.000 0.000 0.239 201 D C -0.309 175.972 176.300 -0.032 0.000 1.144 201 D CA 0.762 54.752 54.000 -0.018 0.000 0.869 201 D CB 0.426 41.222 40.800 -0.007 0.000 1.160 201 D HN 0.521 nan 8.370 nan 0.000 0.484 202 K N 2.835 123.213 120.400 -0.037 0.000 3.077 202 K HA -0.198 4.122 4.320 -0.000 0.000 0.264 202 K C -0.030 176.520 176.600 -0.083 0.000 1.008 202 K CA 0.965 57.213 56.287 -0.065 0.000 0.740 202 K CB -1.423 31.044 32.500 -0.054 0.000 1.273 202 K HN 0.732 nan 8.250 nan 0.000 0.477 203 D N -0.540 119.811 120.400 -0.081 0.000 2.349 203 D HA -0.024 4.615 4.640 -0.000 0.000 0.224 203 D C 0.419 176.655 176.300 -0.107 0.000 1.029 203 D CA 0.438 54.381 54.000 -0.095 0.000 0.879 203 D CB 0.210 40.962 40.800 -0.082 0.000 0.906 203 D HN 0.305 nan 8.370 nan 0.000 0.528 204 S N -1.620 114.016 115.700 -0.107 0.000 2.570 204 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 204 S C -1.089 173.446 174.600 -0.108 0.000 1.149 204 S CA -1.248 56.892 58.200 -0.101 0.000 0.837 204 S CB 2.320 65.452 63.200 -0.112 0.000 1.124 204 S HN 0.028 nan 8.310 nan 0.000 0.465 205 K N 1.378 121.726 120.400 -0.088 0.000 2.449 205 K HA 0.593 4.913 4.320 -0.000 0.000 0.257 205 K C -1.386 175.184 176.600 -0.050 0.000 0.989 205 K CA -0.816 55.416 56.287 -0.092 0.000 0.916 205 K CB 0.762 33.208 32.500 -0.090 0.000 1.136 205 K HN 0.671 nan 8.250 nan 0.000 0.439 206 L N 4.143 125.346 121.223 -0.033 0.000 2.313 206 L HA 0.423 4.763 4.340 -0.000 0.000 0.282 206 L C -0.857 176.031 176.870 0.030 0.000 1.092 206 L CA 0.595 55.441 54.840 0.010 0.000 0.831 206 L CB 1.014 43.098 42.059 0.043 0.000 1.159 206 L HN 0.727 nan 8.230 nan 0.000 0.442 207 T N 6.864 121.441 114.554 0.037 0.000 2.753 207 T HA 0.536 4.886 4.350 -0.000 0.000 0.297 207 T C -0.757 174.018 174.700 0.125 0.000 0.981 207 T CA -0.189 61.946 62.100 0.059 0.000 0.956 207 T CB 0.607 69.491 68.868 0.027 0.000 0.936 207 T HN 0.435 nan 8.240 nan 0.000 0.463 208 L N 5.094 126.453 121.223 0.226 0.000 2.409 208 L HA 0.737 5.077 4.340 -0.000 0.000 0.272 208 L C -1.318 175.821 176.870 0.448 0.000 0.980 208 L CA -0.667 54.375 54.840 0.337 0.000 0.826 208 L CB 1.887 44.196 42.059 0.418 0.000 1.268 208 L HN 0.417 nan 8.230 nan 0.000 0.407 209 V N 6.326 126.461 119.914 0.369 0.000 2.443 209 V HA 0.490 4.610 4.120 -0.000 0.000 0.293 209 V C -0.429 175.824 176.094 0.264 0.000 1.021 209 V CA -0.519 61.994 62.300 0.356 0.000 0.848 209 V CB 1.656 33.674 31.823 0.324 0.000 0.998 209 V HN 0.580 nan 8.190 nan 0.000 0.424 210 L N 4.308 125.697 121.223 0.275 0.000 2.298 210 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 210 L C -0.100 176.903 176.870 0.222 0.000 1.013 210 L CA -0.117 54.881 54.840 0.263 0.000 0.824 210 L CB 1.932 44.265 42.059 0.456 0.000 1.221 210 L HN 0.575 nan 8.230 nan 0.000 0.418 211 T N 2.595 117.202 114.554 0.089 0.000 2.786 211 T HA 0.215 4.564 4.350 -0.000 0.000 0.283 211 T C -0.187 174.444 174.700 -0.116 0.000 0.992 211 T CA -0.582 61.543 62.100 0.042 0.000 0.954 211 T CB 1.651 70.505 68.868 -0.024 0.000 0.934 211 T HN 0.365 nan 8.240 nan 0.000 0.440 212 K N 2.321 122.599 120.400 -0.204 0.000 2.349 212 K HA 0.299 4.619 4.320 -0.000 0.000 0.289 212 K C -0.736 175.702 176.600 -0.269 0.000 1.064 212 K CA -0.437 55.569 56.287 -0.468 0.000 0.947 212 K CB 0.055 32.058 32.500 -0.829 0.000 1.007 212 K HN 0.634 nan 8.250 nan 0.000 0.478 213 C N 5.172 124.319 119.300 -0.255 0.000 2.842 213 C HA 0.429 4.889 4.460 -0.000 0.000 0.311 213 C C 1.017 175.898 174.990 -0.181 0.000 1.312 213 C CA -0.306 58.603 59.018 -0.181 0.000 1.651 213 C CB -0.995 26.654 27.740 -0.150 0.000 1.826 213 C HN 1.213 nan 8.230 nan 0.000 0.491 214 G N 2.418 111.105 108.800 -0.188 0.000 2.602 214 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.310 214 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.310 214 G C 1.351 176.139 174.900 -0.187 0.000 1.183 214 G CA 0.733 45.735 45.100 -0.164 0.000 0.979 214 G HN 0.688 nan 8.290 nan 0.000 0.545 215 S N 0.764 116.376 115.700 -0.146 0.000 2.561 215 S HA 0.209 4.678 4.470 -0.000 0.000 0.225 215 S C 0.951 175.454 174.600 -0.162 0.000 0.977 215 S CA 1.771 59.888 58.200 -0.138 0.000 0.926 215 S CB -0.231 62.911 63.200 -0.097 0.000 0.769 215 S HN 0.537 nan 8.310 nan 0.000 0.533 216 Q N 0.799 120.481 119.800 -0.197 0.000 2.365 216 Q HA 0.450 4.789 4.340 -0.000 0.000 0.269 216 Q C -1.314 174.465 176.000 -0.367 0.000 1.061 216 Q CA -0.812 54.841 55.803 -0.249 0.000 0.816 216 Q CB 1.645 30.278 28.738 -0.174 0.000 1.325 216 Q HN 0.231 nan 8.270 nan 0.000 0.446 217 I N 2.934 123.156 120.570 -0.579 0.000 2.331 217 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 217 I C -0.288 175.519 176.117 -0.518 0.000 0.998 217 I CA -0.657 60.252 61.300 -0.652 0.000 1.267 217 I CB 0.698 38.066 38.000 -1.053 0.000 1.386 217 I HN 0.490 nan 8.210 nan 0.000 0.476 218 L N 7.027 128.055 121.223 -0.324 0.000 2.281 218 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 218 L C 0.058 176.776 176.870 -0.253 0.000 1.074 218 L CA 0.103 54.789 54.840 -0.257 0.000 0.817 218 L CB 0.804 42.762 42.059 -0.169 0.000 1.168 218 L HN 0.720 nan 8.230 nan 0.000 0.434 219 A N 5.322 127.894 122.820 -0.413 0.000 2.342 219 A HA 0.629 4.949 4.320 -0.000 0.000 0.323 219 A C -0.890 176.437 177.584 -0.429 0.000 1.125 219 A CA -0.714 51.035 52.037 -0.481 0.000 0.785 219 A CB 0.843 19.239 19.000 -1.006 0.000 1.221 219 A HN 0.749 nan 8.150 nan 0.000 0.463 220 N N 1.614 120.240 118.700 -0.122 0.000 2.352 220 N HA 0.526 5.265 4.740 -0.000 0.000 0.291 220 N C -2.220 173.364 175.510 0.123 0.000 1.040 220 N CA -0.130 52.920 53.050 -0.000 0.000 0.864 220 N CB 2.101 40.610 38.487 0.037 0.000 1.440 220 N HN 0.527 nan 8.380 nan 0.000 0.483 221 V N 2.335 122.359 119.914 0.183 0.000 2.925 221 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 221 V C -0.900 175.298 176.094 0.174 0.000 1.104 221 V CA -0.221 62.179 62.300 0.166 0.000 0.954 221 V CB 2.055 33.939 31.823 0.101 0.000 1.022 221 V HN 0.896 nan 8.190 nan 0.000 0.427 222 S N 5.706 121.478 115.700 0.120 0.000 2.625 222 S HA 0.880 5.350 4.470 -0.000 0.000 0.271 222 S C -1.647 173.000 174.600 0.078 0.000 1.161 222 S CA -0.788 57.485 58.200 0.122 0.000 0.820 222 S CB 1.881 65.139 63.200 0.097 0.000 1.137 222 S HN 1.305 nan 8.310 nan 0.000 0.470 223 L N 0.767 122.026 121.223 0.060 0.000 2.464 223 L HA 0.733 5.073 4.340 -0.000 0.000 0.266 223 L C -1.901 174.984 176.870 0.025 0.000 0.965 223 L CA -0.611 54.236 54.840 0.010 0.000 0.833 223 L CB 1.624 43.621 42.059 -0.104 0.000 1.296 223 L HN 0.885 nan 8.230 nan 0.000 0.405 224 I N 5.393 125.971 120.570 0.014 0.000 2.418 224 I HA 0.444 4.613 4.170 -0.000 0.000 0.287 224 I C -0.775 175.360 176.117 0.029 0.000 1.008 224 I CA -0.917 60.401 61.300 0.030 0.000 1.104 224 I CB 1.959 39.962 38.000 0.005 0.000 1.264 224 I HN 0.224 nan 8.210 nan 0.000 0.438 225 V N 6.906 126.876 119.914 0.092 0.000 2.383 225 V HA 0.098 4.218 4.120 -0.000 0.000 0.275 225 V C 0.914 177.112 176.094 0.173 0.000 1.036 225 V CA -0.405 61.935 62.300 0.065 0.000 0.889 225 V CB 1.429 33.262 31.823 0.017 0.000 0.985 225 V HN 0.705 nan 8.190 nan 0.000 0.459 226 V N 1.832 121.718 119.914 -0.046 0.000 3.471 226 V HA 0.754 4.874 4.120 -0.000 0.000 0.258 226 V C 0.630 176.314 176.094 -0.683 0.000 1.192 226 V CA 0.912 63.045 62.300 -0.277 0.000 1.116 226 V CB 0.047 31.761 31.823 -0.182 0.000 0.792 226 V HN 0.977 nan 8.190 nan 0.000 0.459 227 A N -1.507 121.071 122.820 -0.404 0.000 2.564 227 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 227 A C 0.244 177.773 177.584 -0.093 0.000 1.102 227 A CA 0.112 51.971 52.037 -0.297 0.000 0.660 227 A CB 0.533 19.407 19.000 -0.210 0.000 1.283 227 A HN 2.008 nan 8.150 nan 0.000 0.430 228 G N 0.111 108.874 108.800 -0.062 0.000 2.681 228 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 228 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 228 G C 0.803 175.657 174.900 -0.076 0.000 1.353 228 G CA 0.927 45.989 45.100 -0.063 0.000 0.872 228 G HN 1.692 nan 8.290 nan 0.000 0.557 229 K N -1.074 119.214 120.400 -0.186 0.000 2.127 229 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 229 K C 1.740 178.059 176.600 -0.468 0.000 1.047 229 K CA 2.582 58.645 56.287 -0.374 0.000 0.927 229 K CB -0.244 31.903 32.500 -0.589 0.000 0.716 229 K HN 0.546 nan 8.250 nan 0.000 0.450 230 Y N -1.220 119.005 120.300 -0.125 0.000 2.507 230 Y HA 0.091 4.640 4.550 -0.000 0.000 0.254 230 Y C 1.623 177.457 175.900 -0.110 0.000 1.171 230 Y CA -0.046 57.934 58.100 -0.200 0.000 1.238 230 Y CB 0.059 38.144 38.460 -0.626 0.000 1.148 230 Y HN 0.242 nan 8.280 nan 0.000 0.525 231 H N 0.484 119.534 119.070 -0.034 0.000 2.307 231 H HA 0.066 4.622 4.556 -0.000 0.000 0.303 231 H C 0.202 175.540 175.328 0.016 0.000 1.073 231 H CA 1.426 57.465 56.048 -0.014 0.000 1.338 231 H CB 0.240 29.979 29.762 -0.038 0.000 1.389 231 H HN -0.091 nan 8.280 nan 0.000 0.503 232 I N 2.480 122.954 120.570 -0.160 0.000 2.382 232 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 232 I C -0.574 175.524 176.117 -0.032 0.000 1.002 232 I CA -0.873 60.324 61.300 -0.172 0.000 1.135 232 I CB 1.231 39.138 38.000 -0.155 0.000 1.288 232 I HN 0.139 nan 8.210 nan 0.000 0.448 233 I N 6.163 126.732 120.570 -0.002 0.000 2.396 233 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 233 I C 0.468 176.649 176.117 0.107 0.000 1.056 233 I CA 0.034 61.396 61.300 0.104 0.000 1.365 233 I CB 0.170 38.226 38.000 0.094 0.000 1.407 233 I HN 0.494 nan 8.210 nan 0.000 0.509 234 N N 5.859 124.637 118.700 0.130 0.000 2.576 234 N HA 0.233 4.972 4.740 -0.000 0.000 0.269 234 N C 0.095 175.691 175.510 0.144 0.000 1.058 234 N CA -0.251 52.871 53.050 0.120 0.000 0.860 234 N CB 0.662 39.189 38.487 0.066 0.000 1.249 234 N HN 0.450 nan 8.380 nan 0.000 0.525 235 N N 1.620 120.429 118.700 0.182 0.000 2.398 235 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 235 N C 1.441 177.010 175.510 0.098 0.000 1.122 235 N CA 0.153 53.304 53.050 0.168 0.000 0.866 235 N CB 0.757 39.375 38.487 0.218 0.000 0.970 235 N HN 0.508 nan 8.380 nan 0.000 0.462 236 K N 0.552 121.000 120.400 0.080 0.000 2.021 236 K HA -0.023 4.296 4.320 -0.000 0.000 0.205 236 K C 1.517 178.143 176.600 0.044 0.000 1.047 236 K CA 1.246 57.565 56.287 0.052 0.000 0.943 236 K CB 0.072 32.598 32.500 0.044 0.000 0.725 236 K HN -0.008 nan 8.250 nan 0.000 0.439 237 T N 1.357 115.939 114.554 0.047 0.000 2.737 237 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 237 T C 0.455 175.177 174.700 0.035 0.000 1.038 237 T CA 1.088 63.208 62.100 0.034 0.000 1.144 237 T CB -0.087 68.799 68.868 0.030 0.000 0.866 237 T HN 0.262 nan 8.240 nan 0.000 0.434 238 N N 1.385 120.117 118.700 0.053 0.000 2.804 238 N HA 0.220 4.959 4.740 -0.000 0.000 0.251 238 N C -2.538 173.015 175.510 0.072 0.000 1.250 238 N CA -1.168 51.913 53.050 0.052 0.000 0.820 238 N CB 1.888 40.406 38.487 0.051 0.000 1.156 238 N HN 0.152 nan 8.380 nan 0.000 0.512 239 P HA -0.093 nan 4.420 nan 0.000 0.219 239 P C 0.862 178.180 177.300 0.029 0.000 1.146 239 P CA 1.302 64.428 63.100 0.044 0.000 0.808 239 P CB 0.445 32.158 31.700 0.022 0.000 0.779 240 K N -1.089 119.324 120.400 0.021 0.000 2.374 240 K HA 0.177 4.496 4.320 -0.000 0.000 0.196 240 K C 0.493 177.093 176.600 0.001 0.000 1.023 240 K CA -0.075 56.209 56.287 -0.005 0.000 1.103 240 K CB 0.120 32.617 32.500 -0.006 0.000 0.848 240 K HN 0.201 nan 8.250 nan 0.000 0.528 241 I N 2.698 123.306 120.570 0.063 0.000 2.278 241 I HA -0.001 4.168 4.170 -0.000 0.000 0.300 241 I C 0.595 176.756 176.117 0.073 0.000 1.174 241 I CA 0.295 61.681 61.300 0.144 0.000 1.347 241 I CB 0.239 38.364 38.000 0.208 0.000 1.473 241 I HN -0.067 nan 8.210 nan 0.000 0.595 242 K N 3.169 123.384 120.400 -0.308 0.000 2.477 242 K HA 0.254 4.574 4.320 -0.000 0.000 0.208 242 K C -0.058 175.702 176.600 -1.401 0.000 1.117 242 K CA 0.087 55.709 56.287 -1.107 0.000 1.039 242 K CB 0.897 33.002 32.500 -0.658 0.000 0.937 242 K HN 0.593 nan 8.250 nan 0.000 0.570 243 S N 0.083 115.389 115.700 -0.656 0.000 2.595 243 S HA 0.749 5.218 4.470 -0.000 0.000 0.270 243 S C -0.998 173.569 174.600 -0.056 0.000 1.145 243 S CA -1.038 56.929 58.200 -0.388 0.000 0.825 243 S CB 1.242 64.264 63.200 -0.296 0.000 1.107 243 S HN 0.141 nan 8.310 nan 0.000 0.461 244 F N -1.744 118.097 119.950 -0.183 0.000 2.741 244 F HA 0.892 5.418 4.527 -0.001 0.000 0.313 244 F C -1.148 174.602 175.800 -0.084 0.000 1.153 244 F CA -0.844 56.995 58.000 -0.268 0.000 0.931 244 F CB 1.214 39.729 39.000 -0.808 0.000 1.335 244 F HN 0.635 nan 8.300 nan 0.000 0.460 245 T N 2.145 116.796 114.554 0.162 0.000 2.893 245 T HA 0.690 5.040 4.350 -0.000 0.000 0.293 245 T C -0.969 173.850 174.700 0.198 0.000 1.027 245 T CA -0.457 61.711 62.100 0.112 0.000 0.988 245 T CB 1.831 70.702 68.868 0.005 0.000 1.043 245 T HN 0.628 nan 8.240 nan 0.000 0.461 246 I N 2.740 123.450 120.570 0.232 0.000 2.389 246 I HA 0.413 4.582 4.170 -0.000 0.000 0.288 246 I C -0.219 175.967 176.117 0.115 0.000 0.999 246 I CA -0.785 60.648 61.300 0.221 0.000 1.129 246 I CB 1.614 39.836 38.000 0.370 0.000 1.288 246 I HN 0.311 nan 8.210 nan 0.000 0.444 247 K N 7.387 127.796 120.400 0.015 0.000 2.323 247 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 247 K C -1.214 175.299 176.600 -0.146 0.000 0.947 247 K CA -0.664 55.569 56.287 -0.089 0.000 0.819 247 K CB 2.291 34.735 32.500 -0.093 0.000 1.109 247 K HN 0.463 nan 8.250 nan 0.000 0.429 248 L N 5.240 126.322 121.223 -0.236 0.000 2.280 248 L HA 0.489 4.828 4.340 -0.000 0.000 0.287 248 L C -0.635 175.884 176.870 -0.585 0.000 1.023 248 L CA -0.847 53.716 54.840 -0.462 0.000 0.819 248 L CB 0.560 42.331 42.059 -0.480 0.000 1.212 248 L HN 0.430 nan 8.230 nan 0.000 0.420 249 L N 3.737 124.577 121.223 -0.638 0.000 2.329 249 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 249 L C -0.941 175.615 176.870 -0.523 0.000 1.014 249 L CA -0.389 54.208 54.840 -0.405 0.000 0.814 249 L CB 1.684 43.628 42.059 -0.192 0.000 1.257 249 L HN 0.342 nan 8.230 nan 0.000 0.424 250 F N 0.830 120.853 119.950 0.122 0.000 2.576 250 F HA 0.420 4.946 4.527 -0.000 0.000 0.313 250 F C 0.317 176.250 175.800 0.221 0.000 1.078 250 F CA -1.029 57.089 58.000 0.197 0.000 0.921 250 F CB 1.521 40.692 39.000 0.285 0.000 1.232 250 F HN 0.523 nan 8.300 nan 0.000 0.459 251 N N 1.218 120.157 118.700 0.399 0.000 2.431 251 N HA 0.162 4.901 4.740 -0.000 0.000 0.289 251 N C 0.683 176.412 175.510 0.364 0.000 1.277 251 N CA -0.590 52.629 53.050 0.282 0.000 0.972 251 N CB 0.265 38.866 38.487 0.190 0.000 1.143 251 N HN 0.701 nan 8.380 nan 0.000 0.578 252 K N -1.384 119.166 120.400 0.250 0.000 2.281 252 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 252 K C 0.223 177.021 176.600 0.330 0.000 1.046 252 K CA 1.292 57.749 56.287 0.282 0.000 0.938 252 K CB -0.321 32.274 32.500 0.158 0.000 0.737 252 K HN 0.335 nan 8.250 nan 0.000 0.458 253 N N 0.555 119.421 118.700 0.276 0.000 2.322 253 N HA 0.056 4.796 4.740 -0.000 0.000 0.194 253 N C 0.491 176.178 175.510 0.296 0.000 1.126 253 N CA 0.856 54.058 53.050 0.253 0.000 0.845 253 N CB 0.998 39.612 38.487 0.212 0.000 0.976 253 N HN 0.550 nan 8.380 nan 0.000 0.475 254 G N 0.235 109.234 108.800 0.331 0.000 2.160 254 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.251 254 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.251 254 G C -0.036 175.188 174.900 0.540 0.000 1.008 254 G CA 0.200 45.464 45.100 0.273 0.000 0.724 254 G HN 0.192 nan 8.290 nan 0.000 0.514 255 V N 0.874 121.097 119.914 0.515 0.000 2.546 255 V HA 0.556 4.676 4.120 -0.000 0.000 0.284 255 V C 0.922 177.285 176.094 0.448 0.000 1.050 255 V CA -0.771 61.764 62.300 0.392 0.000 0.981 255 V CB 1.637 33.536 31.823 0.127 0.000 0.990 255 V HN 0.434 nan 8.190 nan 0.000 0.474 256 L N 6.064 127.518 121.223 0.386 0.000 2.410 256 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 256 L C -0.205 176.669 176.870 0.007 0.000 1.152 256 L CA 0.734 55.639 54.840 0.108 0.000 0.855 256 L CB 0.233 42.323 42.059 0.052 0.000 1.129 256 L HN 0.474 nan 8.230 nan 0.000 0.463 257 L N 3.960 125.133 121.223 -0.082 0.000 2.379 257 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 257 L C 0.947 177.778 176.870 -0.064 0.000 1.084 257 L CA -0.646 54.166 54.840 -0.046 0.000 0.802 257 L CB 1.039 43.075 42.059 -0.038 0.000 1.175 257 L HN 0.710 nan 8.230 nan 0.000 0.448 258 D N -0.467 119.914 120.400 -0.032 0.000 2.348 258 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 258 D C 1.018 177.300 176.300 -0.031 0.000 0.970 258 D CA 0.782 54.767 54.000 -0.025 0.000 0.889 258 D CB -0.181 40.614 40.800 -0.009 0.000 0.912 258 D HN 0.338 nan 8.370 nan 0.000 0.524 259 N N 0.075 118.751 118.700 -0.041 0.000 2.515 259 N HA 0.002 4.742 4.740 -0.000 0.000 0.185 259 N C -0.188 175.286 175.510 -0.061 0.000 1.109 259 N CA 0.163 53.188 53.050 -0.041 0.000 0.903 259 N CB -0.006 38.458 38.487 -0.038 0.000 0.969 259 N HN 0.050 nan 8.380 nan 0.000 0.450 260 S N 0.749 116.393 115.700 -0.094 0.000 2.563 260 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 260 S C 1.203 175.763 174.600 -0.066 0.000 1.331 260 S CA -0.278 57.849 58.200 -0.122 0.000 1.047 260 S CB 0.549 63.624 63.200 -0.208 0.000 0.859 260 S HN 0.322 nan 8.310 nan 0.000 0.514 261 N N 0.509 119.179 118.700 -0.049 0.000 2.244 261 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 261 N C 0.272 175.779 175.510 -0.004 0.000 1.016 261 N CA 0.365 53.408 53.050 -0.012 0.000 0.866 261 N CB -0.165 38.333 38.487 0.018 0.000 0.980 261 N HN 0.451 nan 8.380 nan 0.000 0.430 262 L N 1.226 122.437 121.223 -0.020 0.000 2.410 262 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 262 L C 0.643 177.546 176.870 0.055 0.000 1.152 262 L CA -0.285 54.558 54.840 0.006 0.000 0.855 262 L CB 0.226 42.256 42.059 -0.049 0.000 1.129 262 L HN 0.048 nan 8.230 nan 0.000 0.463 263 G N 3.821 112.726 108.800 0.175 0.000 2.441 263 G HA2 0.098 4.058 3.960 -0.000 0.000 0.243 263 G HA3 0.098 4.058 3.960 -0.000 0.000 0.243 263 G C 0.534 175.586 174.900 0.254 0.000 1.281 263 G CA -0.411 44.852 45.100 0.273 0.000 0.854 263 G HN 0.881 nan 8.290 nan 0.000 0.560 264 K N 1.829 122.298 120.400 0.115 0.000 2.147 264 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 264 K C 2.761 179.384 176.600 0.039 0.000 1.049 264 K CA 1.229 57.570 56.287 0.089 0.000 0.936 264 K CB -0.003 32.514 32.500 0.028 0.000 0.722 264 K HN 0.515 nan 8.250 nan 0.000 0.446 265 A N 0.350 123.077 122.820 -0.156 0.000 2.070 265 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 265 A C 1.192 178.547 177.584 -0.382 0.000 1.159 265 A CA 1.222 53.032 52.037 -0.379 0.000 0.656 265 A CB -0.438 18.156 19.000 -0.678 0.000 0.800 265 A HN 0.315 nan 8.150 nan 0.000 0.453 266 Y N -3.043 117.347 120.300 0.150 0.000 2.458 266 Y HA 0.186 4.736 4.550 -0.000 0.000 0.256 266 Y C 0.574 176.646 175.900 0.287 0.000 1.159 266 Y CA -0.636 57.562 58.100 0.163 0.000 1.261 266 Y CB 0.198 38.734 38.460 0.126 0.000 1.119 266 Y HN 0.511 nan 8.280 nan 0.000 0.524 267 W N 2.234 123.643 121.300 0.182 0.000 2.362 267 W HA 0.461 5.121 4.660 -0.000 0.000 0.316 267 W C -1.452 175.208 176.519 0.236 0.000 1.024 267 W CA -0.497 56.977 57.345 0.216 0.000 1.270 267 W CB 1.095 30.691 29.460 0.227 0.000 1.273 267 W HN 0.029 nan 8.180 nan 0.000 0.424 268 N N 2.870 121.433 118.700 -0.227 0.000 3.185 268 N HA 0.285 5.025 4.740 -0.000 0.000 0.238 268 N C -1.393 173.898 175.510 -0.365 0.000 1.451 268 N CA -0.749 52.226 53.050 -0.124 0.000 0.888 268 N CB 1.152 39.709 38.487 0.116 0.000 1.413 268 N HN 0.054 nan 8.380 nan 0.000 0.511 269 F N 1.608 121.410 119.950 -0.246 0.000 2.553 269 F HA 0.160 4.687 4.527 -0.000 0.000 0.356 269 F C 1.413 177.075 175.800 -0.230 0.000 1.142 269 F CA 0.201 57.997 58.000 -0.341 0.000 1.322 269 F CB 0.362 39.175 39.000 -0.312 0.000 1.126 269 F HN 0.303 nan 8.300 nan 0.000 0.599 270 R N 1.409 121.743 120.500 -0.277 0.000 2.537 270 R HA 0.261 4.600 4.340 -0.000 0.000 0.280 270 R C -0.604 175.621 176.300 -0.125 0.000 1.058 270 R CA 0.088 55.913 56.100 -0.458 0.000 1.057 270 R CB 0.519 30.128 30.300 -1.152 0.000 0.973 270 R HN 0.622 nan 8.270 nan 0.000 0.438 271 S N 3.306 119.027 115.700 0.035 0.000 2.652 271 S HA 0.485 4.955 4.470 -0.000 0.000 0.252 271 S C 0.142 174.798 174.600 0.093 0.000 1.219 271 S CA 0.309 58.531 58.200 0.038 0.000 1.151 271 S CB 0.592 63.827 63.200 0.059 0.000 1.080 271 S HN 1.136 nan 8.310 nan 0.000 0.481 272 G N 4.937 113.766 108.800 0.049 0.000 2.536 272 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 272 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 272 G C 0.349 175.381 174.900 0.221 0.000 1.152 272 G CA 0.271 45.427 45.100 0.093 0.000 0.970 272 G HN 0.626 nan 8.290 nan 0.000 0.549 273 N N 1.407 120.262 118.700 0.258 0.000 2.276 273 N HA 0.382 5.121 4.740 -0.000 0.000 0.212 273 N C 0.392 176.103 175.510 0.335 0.000 1.127 273 N CA 1.029 54.299 53.050 0.365 0.000 0.834 273 N CB 0.704 39.306 38.487 0.192 0.000 1.014 273 N HN 0.547 nan 8.380 nan 0.000 0.491 274 S N -0.890 115.033 115.700 0.371 0.000 2.900 274 S HA 0.464 4.933 4.470 -0.000 0.000 0.320 274 S C -0.792 174.065 174.600 0.428 0.000 1.130 274 S CA -0.666 57.706 58.200 0.287 0.000 0.863 274 S CB 1.111 64.406 63.200 0.159 0.000 1.295 274 S HN 0.120 nan 8.310 nan 0.000 0.596 275 N N 0.074 118.948 118.700 0.290 0.000 2.443 275 N HA 0.481 5.220 4.740 -0.000 0.000 0.293 275 N C -0.666 174.942 175.510 0.163 0.000 1.159 275 N CA -0.738 52.475 53.050 0.272 0.000 0.904 275 N CB 1.790 40.408 38.487 0.219 0.000 1.214 275 N HN 0.482 nan 8.380 nan 0.000 0.513 276 V N 0.657 120.654 119.914 0.140 0.000 2.999 276 V HA 0.013 4.132 4.120 -0.000 0.000 0.307 276 V C 1.335 177.481 176.094 0.086 0.000 1.084 276 V CA 0.369 62.728 62.300 0.098 0.000 1.155 276 V CB 1.303 33.179 31.823 0.089 0.000 0.975 276 V HN 0.917 nan 8.190 nan 0.000 0.490 277 S N 2.132 117.869 115.700 0.061 0.000 2.522 277 S HA 0.029 4.498 4.470 -0.000 0.000 0.227 277 S C 0.933 175.556 174.600 0.039 0.000 0.986 277 S CA 0.765 58.992 58.200 0.045 0.000 0.929 277 S CB -0.352 62.868 63.200 0.033 0.000 0.769 277 S HN 1.162 nan 8.310 nan 0.000 0.529 278 T N 1.879 116.463 114.554 0.051 0.000 2.797 278 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 278 T C -0.125 174.617 174.700 0.070 0.000 0.991 278 T CA -0.468 61.660 62.100 0.047 0.000 0.979 278 T CB 1.051 69.945 68.868 0.042 0.000 0.943 278 T HN 0.484 nan 8.240 nan 0.000 0.444 279 A N 4.627 127.469 122.820 0.038 0.000 2.567 279 A HA 0.382 4.701 4.320 -0.000 0.000 0.240 279 A C 0.049 177.665 177.584 0.052 0.000 1.053 279 A CA -0.105 51.937 52.037 0.009 0.000 0.755 279 A CB -0.488 18.480 19.000 -0.055 0.000 0.978 279 A HN 0.909 nan 8.150 nan 0.000 0.507 280 Y N 0.523 120.888 120.300 0.108 0.000 2.357 280 Y HA 0.420 4.970 4.550 -0.001 0.000 0.340 280 Y C 0.949 176.929 175.900 0.133 0.000 1.260 280 Y CA -0.076 58.118 58.100 0.157 0.000 1.425 280 Y CB 0.574 39.210 38.460 0.293 0.000 1.326 280 Y HN 0.815 nan 8.280 nan 0.000 0.580 281 E N 0.178 120.586 120.200 0.348 0.000 2.399 281 E HA 0.251 4.601 4.350 -0.000 0.000 0.205 281 E C -0.546 176.249 176.600 0.324 0.000 0.906 281 E CA -0.208 56.326 56.400 0.224 0.000 0.998 281 E CB 0.444 30.228 29.700 0.140 0.000 1.002 281 E HN 0.422 nan 8.360 nan 0.000 0.501 282 K N 0.505 121.167 120.400 0.437 0.000 2.482 282 K HA 0.572 4.891 4.320 -0.000 0.000 0.251 282 K C -1.228 175.558 176.600 0.310 0.000 0.936 282 K CA -0.470 56.020 56.287 0.337 0.000 0.791 282 K CB 2.151 34.770 32.500 0.198 0.000 1.213 282 K HN 0.079 nan 8.250 nan 0.000 0.428 283 A N 3.686 126.644 122.820 0.229 0.000 2.897 283 A HA 0.272 4.591 4.320 -0.000 0.000 0.230 283 A C 0.830 178.487 177.584 0.122 0.000 0.896 283 A CA -0.316 51.765 52.037 0.073 0.000 1.114 283 A CB -0.402 18.324 19.000 -0.456 0.000 1.230 283 A HN 0.733 nan 8.150 nan 0.000 0.481 284 I N -0.199 120.440 120.570 0.115 0.000 2.361 284 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 284 I C 2.520 178.626 176.117 -0.018 0.000 1.133 284 I CA 1.652 62.958 61.300 0.010 0.000 1.413 284 I CB -0.050 37.986 38.000 0.061 0.000 1.073 284 I HN 0.486 nan 8.210 nan 0.000 0.424 285 G N 0.308 109.151 108.800 0.072 0.000 2.535 285 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 285 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 285 G C 1.171 175.944 174.900 -0.210 0.000 1.122 285 G CA 0.321 45.389 45.100 -0.053 0.000 0.769 285 G HN 0.320 nan 8.290 nan 0.000 0.549 286 F N -0.107 119.769 119.950 -0.122 0.000 2.695 286 F HA 0.459 4.986 4.527 -0.001 0.000 0.303 286 F C 1.139 176.899 175.800 -0.067 0.000 1.091 286 F CA -0.332 57.608 58.000 -0.100 0.000 1.300 286 F CB 0.212 39.134 39.000 -0.130 0.000 1.071 286 F HN -0.063 nan 8.300 nan 0.000 0.578 287 M N 1.443 120.989 119.600 -0.090 0.000 2.274 287 M HA 0.288 4.768 4.480 -0.000 0.000 0.344 287 M C -2.425 173.858 176.300 -0.030 0.000 1.161 287 M CA -2.667 52.444 55.300 -0.315 0.000 1.126 287 M CB 0.147 32.074 32.600 -1.122 0.000 1.522 287 M HN -0.266 nan 8.290 nan 0.000 0.461 288 P HA 0.033 nan 4.420 nan 0.000 0.271 288 P C -0.212 177.275 177.300 0.311 0.000 1.220 288 P CA -0.162 63.031 63.100 0.155 0.000 0.768 288 P CB 0.141 31.801 31.700 -0.068 0.000 0.848 289 N N 3.494 122.346 118.700 0.255 0.000 2.411 289 N HA -0.036 4.703 4.740 -0.000 0.000 0.265 289 N C 0.919 176.495 175.510 0.110 0.000 1.266 289 N CA 0.306 53.417 53.050 0.102 0.000 0.889 289 N CB 0.381 38.822 38.487 -0.076 0.000 1.069 289 N HN 0.373 nan 8.380 nan 0.000 0.476 290 L N 3.880 125.209 121.223 0.176 0.000 2.291 290 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 290 L C 2.077 178.981 176.870 0.057 0.000 1.120 290 L CA 0.388 55.317 54.840 0.148 0.000 0.799 290 L CB 0.100 42.236 42.059 0.129 0.000 0.925 290 L HN 0.427 nan 8.230 nan 0.000 0.446 291 V N -0.389 119.526 119.914 0.001 0.000 2.407 291 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 291 V C 2.664 178.701 176.094 -0.096 0.000 1.041 291 V CA 1.599 63.881 62.300 -0.029 0.000 1.040 291 V CB -0.623 31.181 31.823 -0.033 0.000 0.671 291 V HN 0.445 nan 8.190 nan 0.000 0.455 292 A N -0.787 121.875 122.820 -0.264 0.000 1.933 292 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 292 A C 0.982 178.331 177.584 -0.392 0.000 1.175 292 A CA 1.475 53.200 52.037 -0.520 0.000 0.628 292 A CB -0.369 17.982 19.000 -1.081 0.000 0.814 292 A HN 0.624 nan 8.150 nan 0.000 0.444 293 Y N -0.454 119.905 120.300 0.098 0.000 2.662 293 Y HA 0.376 4.926 4.550 -0.000 0.000 0.358 293 Y C -2.813 173.152 175.900 0.108 0.000 1.041 293 Y CA -4.053 54.121 58.100 0.124 0.000 1.184 293 Y CB 0.026 38.582 38.460 0.161 0.000 1.114 293 Y HN 0.100 nan 8.280 nan 0.000 0.650 294 P HA 0.065 nan 4.420 nan 0.000 0.272 294 P C 0.145 177.506 177.300 0.101 0.000 1.223 294 P CA -0.357 62.814 63.100 0.118 0.000 0.784 294 P CB 1.181 32.933 31.700 0.087 0.000 0.923 295 K N 2.107 122.542 120.400 0.058 0.000 2.336 295 K HA 0.156 4.476 4.320 -0.000 0.000 0.262 295 K C -2.046 174.565 176.600 0.020 0.000 0.992 295 K CA -1.110 55.195 56.287 0.030 0.000 0.927 295 K CB -0.918 31.583 32.500 0.001 0.000 0.956 295 K HN 0.366 nan 8.250 nan 0.000 0.495 296 P HA -0.029 nan 4.420 nan 0.000 0.266 296 P C -0.301 176.993 177.300 -0.009 0.000 1.195 296 P CA 0.335 63.431 63.100 -0.007 0.000 0.768 296 P CB 0.646 32.337 31.700 -0.015 0.000 0.838 297 S N 1.154 116.845 115.700 -0.015 0.000 2.929 297 S HA 0.311 4.780 4.470 -0.000 0.000 0.311 297 S C 0.415 175.001 174.600 -0.023 0.000 1.213 297 S CA -0.675 57.516 58.200 -0.015 0.000 0.908 297 S CB 0.698 63.892 63.200 -0.009 0.000 1.287 297 S HN 0.251 nan 8.310 nan 0.000 0.594 298 N N 0.452 119.139 118.700 -0.022 0.000 2.422 298 N HA 0.233 4.973 4.740 -0.000 0.000 0.181 298 N C 0.008 175.496 175.510 -0.036 0.000 1.080 298 N CA 0.191 53.226 53.050 -0.026 0.000 0.893 298 N CB 0.134 38.610 38.487 -0.019 0.000 0.973 298 N HN 0.423 nan 8.380 nan 0.000 0.456 299 S N 0.814 116.493 115.700 -0.036 0.000 2.589 299 S HA 0.012 4.482 4.470 -0.000 0.000 0.265 299 S C 0.346 174.884 174.600 -0.103 0.000 1.342 299 S CA -0.425 57.744 58.200 -0.052 0.000 1.005 299 S CB 0.874 64.056 63.200 -0.029 0.000 0.909 299 S HN 0.165 nan 8.310 nan 0.000 0.555 300 K N 1.666 121.969 120.400 -0.162 0.000 2.451 300 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 300 K C -0.083 176.259 176.600 -0.431 0.000 1.020 300 K CA 0.110 56.218 56.287 -0.298 0.000 1.008 300 K CB 0.338 32.605 32.500 -0.388 0.000 0.917 300 K HN 0.293 nan 8.250 nan 0.000 0.478 301 K N 4.573 124.774 120.400 -0.331 0.000 2.227 301 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 301 K C -1.220 175.214 176.600 -0.277 0.000 1.041 301 K CA -0.298 55.852 56.287 -0.229 0.000 0.905 301 K CB 0.426 32.867 32.500 -0.099 0.000 1.068 301 K HN 0.412 nan 8.250 nan 0.000 0.470 302 Y N 0.429 120.757 120.300 0.047 0.000 2.453 302 Y HA 0.296 4.846 4.550 -0.000 0.000 0.326 302 Y C 1.131 177.071 175.900 0.067 0.000 1.186 302 Y CA -0.495 57.638 58.100 0.056 0.000 1.200 302 Y CB 1.663 40.161 38.460 0.063 0.000 1.247 302 Y HN 0.680 nan 8.280 nan 0.000 0.482 303 A N 1.630 124.608 122.820 0.263 0.000 2.238 303 A HA -0.020 4.300 4.320 -0.000 0.000 0.208 303 A C 1.939 179.626 177.584 0.172 0.000 1.177 303 A CA 0.414 52.551 52.037 0.167 0.000 0.804 303 A CB -0.631 18.456 19.000 0.145 0.000 0.823 303 A HN 0.845 nan 8.150 nan 0.000 0.482 304 R N 0.486 121.119 120.500 0.221 0.000 2.280 304 R HA -0.097 4.243 4.340 -0.000 0.000 0.207 304 R C 0.515 177.019 176.300 0.340 0.000 1.043 304 R CA 1.321 57.567 56.100 0.244 0.000 1.006 304 R CB -0.534 29.892 30.300 0.209 0.000 0.885 304 R HN 0.411 nan 8.270 nan 0.000 0.467 305 D N 1.002 121.590 120.400 0.312 0.000 2.352 305 D HA 0.002 4.642 4.640 -0.000 0.000 0.232 305 D C 0.403 176.677 176.300 -0.044 0.000 1.055 305 D CA 0.186 54.316 54.000 0.216 0.000 0.891 305 D CB -0.082 40.864 40.800 0.244 0.000 0.897 305 D HN 0.347 nan 8.370 nan 0.000 0.529 306 I N 0.243 120.783 120.570 -0.050 0.000 2.441 306 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 306 I C -0.637 175.392 176.117 -0.147 0.000 0.994 306 I CA -1.223 59.932 61.300 -0.242 0.000 1.144 306 I CB 2.523 40.365 38.000 -0.262 0.000 1.314 306 I HN -0.300 nan 8.210 nan 0.000 0.445 307 V N 6.151 125.895 119.914 -0.283 0.000 2.487 307 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 307 V C -0.887 175.055 176.094 -0.253 0.000 1.028 307 V CA -0.730 61.503 62.300 -0.111 0.000 0.860 307 V CB 1.395 33.215 31.823 -0.005 0.000 0.991 307 V HN 0.423 nan 8.190 nan 0.000 0.427 308 Y N 2.351 122.623 120.300 -0.047 0.000 2.323 308 Y HA 0.740 5.289 4.550 -0.000 0.000 0.331 308 Y C 0.846 176.638 175.900 -0.180 0.000 1.092 308 Y CA 0.189 58.212 58.100 -0.129 0.000 1.150 308 Y CB 2.141 40.544 38.460 -0.096 0.000 1.200 308 Y HN 0.778 nan 8.280 nan 0.000 0.472 309 G N 0.660 109.277 108.800 -0.304 0.000 2.694 309 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 309 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 309 G C -1.558 173.032 174.900 -0.516 0.000 1.386 309 G CA -0.886 43.737 45.100 -0.796 0.000 0.872 309 G HN 0.371 nan 8.290 nan 0.000 0.475 310 T N 0.580 114.875 114.554 -0.432 0.000 2.824 310 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 310 T C -0.280 174.253 174.700 -0.278 0.000 0.993 310 T CA -0.179 61.739 62.100 -0.304 0.000 0.967 310 T CB 1.280 70.021 68.868 -0.212 0.000 0.960 310 T HN 0.753 nan 8.240 nan 0.000 0.441 311 I N -0.639 119.745 120.570 -0.310 0.000 3.133 311 I HA 0.783 4.953 4.170 -0.000 0.000 0.311 311 I C -1.512 174.289 176.117 -0.526 0.000 1.072 311 I CA -1.819 59.377 61.300 -0.174 0.000 1.015 311 I CB 0.823 38.844 38.000 0.035 0.000 1.233 311 I HN 0.503 nan 8.210 nan 0.000 0.473 312 Y N 2.061 122.326 120.300 -0.058 0.000 2.338 312 Y HA 0.618 5.167 4.550 -0.001 0.000 0.333 312 Y C -0.581 175.192 175.900 -0.212 0.000 0.968 312 Y CA -0.759 57.275 58.100 -0.110 0.000 1.123 312 Y CB 1.721 40.145 38.460 -0.059 0.000 1.165 312 Y HN 0.405 nan 8.280 nan 0.000 0.452 313 L N 3.340 124.405 121.223 -0.263 0.000 2.410 313 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 313 L C 1.233 177.950 176.870 -0.256 0.000 1.144 313 L CA 0.271 54.853 54.840 -0.429 0.000 0.863 313 L CB 0.279 41.913 42.059 -0.708 0.000 1.140 313 L HN 1.078 nan 8.230 nan 0.000 0.463 314 G N 2.485 111.156 108.800 -0.215 0.000 2.203 314 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.263 314 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.263 314 G C 0.965 175.820 174.900 -0.075 0.000 1.012 314 G CA 0.637 45.656 45.100 -0.134 0.000 0.749 314 G HN 1.410 nan 8.290 nan 0.000 0.512 315 G N -1.372 107.404 108.800 -0.040 0.000 2.168 315 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.257 315 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.257 315 G C 0.329 175.217 174.900 -0.021 0.000 0.997 315 G CA 1.187 46.283 45.100 -0.008 0.000 0.708 315 G HN 1.014 nan 8.290 nan 0.000 0.520 316 K N 0.555 120.948 120.400 -0.011 0.000 2.227 316 K HA 0.335 4.655 4.320 -0.000 0.000 0.280 316 K C -1.300 175.314 176.600 0.025 0.000 1.041 316 K CA -1.597 54.681 56.287 -0.014 0.000 0.905 316 K CB 2.104 34.590 32.500 -0.023 0.000 1.068 316 K HN -0.008 nan 8.250 nan 0.000 0.470 317 P HA -0.167 nan 4.420 nan 0.000 0.225 317 P C 0.171 177.524 177.300 0.088 0.000 1.148 317 P CA 1.200 64.199 63.100 -0.170 0.000 0.779 317 P CB 0.190 31.776 31.700 -0.189 0.000 0.780 318 D N -1.082 119.385 120.400 0.113 0.000 2.342 318 D HA -0.027 4.612 4.640 -0.000 0.000 0.221 318 D C 0.464 176.896 176.300 0.220 0.000 1.101 318 D CA 0.056 54.151 54.000 0.157 0.000 0.837 318 D CB -0.462 40.399 40.800 0.100 0.000 0.938 318 D HN 0.199 nan 8.370 nan 0.000 0.508 319 Q N 1.362 121.297 119.800 0.226 0.000 2.773 319 Q HA 0.260 4.600 4.340 -0.000 0.000 0.373 319 Q C -2.498 173.527 176.000 0.043 0.000 0.940 319 Q CA -1.667 54.203 55.803 0.111 0.000 1.015 319 Q CB 1.808 30.419 28.738 -0.212 0.000 1.349 319 Q HN 0.249 nan 8.270 nan 0.000 0.413 320 P HA 0.255 nan 4.420 nan 0.000 0.275 320 P C -0.953 176.310 177.300 -0.063 0.000 1.228 320 P CA -0.062 62.854 63.100 -0.307 0.000 0.786 320 P CB 1.458 33.045 31.700 -0.187 0.000 0.927 321 A N 2.622 125.345 122.820 -0.162 0.000 2.455 321 A HA 0.510 4.830 4.320 -0.000 0.000 0.300 321 A C -0.770 176.826 177.584 0.019 0.000 1.040 321 A CA -0.716 51.386 52.037 0.108 0.000 0.697 321 A CB 1.310 20.434 19.000 0.207 0.000 1.265 321 A HN 0.284 nan 8.150 nan 0.000 0.407 322 V N 2.826 122.787 119.914 0.079 0.000 2.530 322 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 322 V C 0.144 176.184 176.094 -0.090 0.000 1.048 322 V CA -0.012 62.276 62.300 -0.021 0.000 0.997 322 V CB 1.239 33.075 31.823 0.022 0.000 0.987 322 V HN 0.723 nan 8.190 nan 0.000 0.477 323 I N 5.555 125.977 120.570 -0.247 0.000 2.359 323 I HA 0.431 4.601 4.170 -0.000 0.000 0.284 323 I C 0.013 175.879 176.117 -0.418 0.000 1.018 323 I CA -0.448 60.558 61.300 -0.490 0.000 1.173 323 I CB 0.524 38.213 38.000 -0.518 0.000 1.326 323 I HN 0.606 nan 8.210 nan 0.000 0.462 324 K N 5.993 126.121 120.400 -0.453 0.000 2.240 324 K HA 0.436 4.755 4.320 -0.000 0.000 0.271 324 K C -1.020 175.241 176.600 -0.566 0.000 1.018 324 K CA -0.362 55.579 56.287 -0.578 0.000 0.874 324 K CB 1.105 33.266 32.500 -0.566 0.000 1.098 324 K HN 0.544 nan 8.250 nan 0.000 0.458 325 T N 3.071 117.237 114.554 -0.647 0.000 2.770 325 T HA 0.288 4.638 4.350 -0.000 0.000 0.283 325 T C -0.816 173.290 174.700 -0.991 0.000 0.988 325 T CA -0.504 61.111 62.100 -0.807 0.000 0.957 325 T CB 1.493 69.824 68.868 -0.894 0.000 0.930 325 T HN 0.493 nan 8.240 nan 0.000 0.443 326 T N 3.468 117.431 114.554 -0.986 0.000 2.841 326 T HA 0.605 4.955 4.350 -0.000 0.000 0.283 326 T C -0.801 173.331 174.700 -0.946 0.000 1.000 326 T CA -0.566 61.017 62.100 -0.861 0.000 0.977 326 T CB 0.589 69.161 68.868 -0.493 0.000 0.979 326 T HN 0.307 nan 8.240 nan 0.000 0.446 327 F N 1.983 121.711 119.950 -0.369 0.000 2.420 327 F HA 0.404 4.930 4.527 -0.000 0.000 0.342 327 F C 1.281 177.008 175.800 -0.122 0.000 1.113 327 F CA -1.237 56.563 58.000 -0.333 0.000 1.059 327 F CB 0.357 38.979 39.000 -0.630 0.000 1.128 327 F HN 0.713 nan 8.300 nan 0.000 0.475 328 N N 1.196 119.975 118.700 0.131 0.000 2.714 328 N HA -0.218 4.521 4.740 -0.000 0.000 0.250 328 N C 0.579 176.123 175.510 0.055 0.000 1.117 328 N CA 0.214 53.347 53.050 0.138 0.000 0.719 328 N CB -0.415 38.206 38.487 0.223 0.000 1.081 328 N HN 0.598 nan 8.380 nan 0.000 0.557 329 Q N -0.043 119.750 119.800 -0.012 0.000 2.282 329 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 329 Q C 0.157 176.131 176.000 -0.043 0.000 0.878 329 Q CA 0.661 56.444 55.803 -0.034 0.000 0.944 329 Q CB 0.528 29.222 28.738 -0.073 0.000 1.100 329 Q HN 0.423 nan 8.270 nan 0.000 0.509 330 E N 1.529 121.704 120.200 -0.042 0.000 2.318 330 E HA 0.178 4.527 4.350 -0.000 0.000 0.265 330 E C 0.362 176.946 176.600 -0.027 0.000 1.069 330 E CA -0.040 56.334 56.400 -0.044 0.000 0.893 330 E CB 1.108 30.774 29.700 -0.056 0.000 1.076 330 E HN 0.114 nan 8.360 nan 0.000 0.414 331 T N -3.043 111.494 114.554 -0.029 0.000 2.862 331 T HA 0.510 4.860 4.350 -0.000 0.000 0.276 331 T C 0.949 175.637 174.700 -0.021 0.000 0.974 331 T CA -0.148 61.938 62.100 -0.023 0.000 0.966 331 T CB 1.120 69.975 68.868 -0.022 0.000 1.072 331 T HN 0.627 nan 8.240 nan 0.000 0.538 332 G N -0.237 108.553 108.800 -0.016 0.000 2.221 332 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.265 332 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.265 332 G C 0.335 175.232 174.900 -0.005 0.000 1.041 332 G CA 0.224 45.317 45.100 -0.012 0.000 0.807 332 G HN 2.035 nan 8.290 nan 0.000 0.502 333 C N -3.764 115.535 119.300 -0.001 0.000 3.292 333 C HA 0.796 5.256 4.460 -0.000 0.000 0.338 333 C C 0.875 175.859 174.990 -0.010 0.000 1.323 333 C CA -0.409 58.622 59.018 0.022 0.000 1.232 333 C CB 1.696 29.460 27.740 0.040 0.000 1.517 333 C HN 0.112 nan 8.230 nan 0.000 0.470 334 E N -0.182 120.007 120.200 -0.018 0.000 2.190 334 E HA 0.155 4.504 4.350 -0.000 0.000 0.191 334 E C -0.446 175.882 176.600 -0.454 0.000 0.978 334 E CA 1.386 57.633 56.400 -0.256 0.000 0.839 334 E CB 0.111 29.616 29.700 -0.325 0.000 0.787 334 E HN 0.778 nan 8.360 nan 0.000 0.473 335 Y N -0.684 119.731 120.300 0.191 0.000 2.581 335 Y HA 0.393 4.943 4.550 -0.001 0.000 0.345 335 Y C 0.025 176.092 175.900 0.278 0.000 1.036 335 Y CA -1.077 57.162 58.100 0.231 0.000 1.042 335 Y CB 2.066 40.677 38.460 0.252 0.000 1.289 335 Y HN -0.226 nan 8.280 nan 0.000 0.471 336 S N 0.872 116.806 115.700 0.390 0.000 2.550 336 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 336 S C -1.625 173.066 174.600 0.151 0.000 1.145 336 S CA -0.799 57.535 58.200 0.223 0.000 0.852 336 S CB 1.500 64.721 63.200 0.035 0.000 1.119 336 S HN 0.559 nan 8.310 nan 0.000 0.465 337 I N 2.231 122.816 120.570 0.026 0.000 2.447 337 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 337 I C -0.371 175.452 176.117 -0.491 0.000 1.023 337 I CA -0.454 60.702 61.300 -0.241 0.000 1.083 337 I CB 2.378 40.308 38.000 -0.116 0.000 1.245 337 I HN 0.931 nan 8.210 nan 0.000 0.434 338 T N 2.391 116.551 114.554 -0.656 0.000 2.841 338 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 338 T C -0.866 173.369 174.700 -0.775 0.000 1.000 338 T CA -0.563 61.193 62.100 -0.574 0.000 0.977 338 T CB 1.270 69.934 68.868 -0.340 0.000 0.979 338 T HN 0.143 nan 8.240 nan 0.000 0.446 339 F N 2.497 122.321 119.950 -0.211 0.000 2.375 339 F HA 0.479 5.005 4.527 -0.001 0.000 0.361 339 F C 0.416 176.004 175.800 -0.353 0.000 1.117 339 F CA -1.145 56.657 58.000 -0.330 0.000 1.037 339 F CB 1.327 40.226 39.000 -0.167 0.000 1.192 339 F HN 0.667 nan 8.300 nan 0.000 0.452 340 N N 3.055 121.558 118.700 -0.328 0.000 2.425 340 N HA 0.462 5.202 4.740 -0.000 0.000 0.268 340 N C -1.493 173.719 175.510 -0.497 0.000 0.991 340 N CA -0.248 52.611 53.050 -0.318 0.000 0.931 340 N CB 0.558 38.889 38.487 -0.259 0.000 1.130 340 N HN 0.264 nan 8.380 nan 0.000 0.493 341 F N 2.101 121.780 119.950 -0.453 0.000 2.415 341 F HA 0.473 5.000 4.527 -0.000 0.000 0.348 341 F C 0.647 176.278 175.800 -0.281 0.000 1.119 341 F CA -0.351 57.399 58.000 -0.416 0.000 1.069 341 F CB 1.485 39.986 39.000 -0.832 0.000 1.124 341 F HN 0.463 nan 8.300 nan 0.000 0.472 342 S N 2.450 118.249 115.700 0.165 0.000 2.607 342 S HA 0.830 5.300 4.470 -0.000 0.000 0.273 342 S C -1.712 173.117 174.600 0.382 0.000 1.148 342 S CA -0.932 57.314 58.200 0.077 0.000 0.833 342 S CB 1.762 64.893 63.200 -0.115 0.000 1.130 342 S HN 0.737 nan 8.310 nan 0.000 0.470 343 W N 0.000 121.364 121.300 0.106 0.000 3.296 343 W HA 0.688 5.347 4.660 -0.001 0.000 0.314 343 W C 0.148 176.684 176.519 0.028 0.000 1.238 343 W CA -0.303 57.110 57.345 0.113 0.000 1.193 343 W CB 0.833 30.468 29.460 0.292 0.000 1.383 343 W HN 0.742 nan 8.180 nan 0.000 0.545 344 S N -0.070 115.708 115.700 0.130 0.000 2.497 344 S HA 0.234 4.704 4.470 -0.000 0.000 0.218 344 S C 0.382 174.966 174.600 -0.027 0.000 1.023 344 S CA -0.238 57.959 58.200 -0.004 0.000 0.913 344 S CB -0.088 63.103 63.200 -0.015 0.000 0.800 344 S HN 0.451 nan 8.310 nan 0.000 0.505 345 K N 2.008 122.361 120.400 -0.078 0.000 2.168 345 K HA 0.301 4.620 4.320 -0.000 0.000 0.258 345 K C -0.644 175.769 176.600 -0.310 0.000 1.010 345 K CA 0.041 56.149 56.287 -0.299 0.000 0.929 345 K CB 0.312 32.459 32.500 -0.588 0.000 0.998 345 K HN 0.008 nan 8.250 nan 0.000 0.479 346 T N 2.993 117.411 114.554 -0.226 0.000 2.863 346 T HA 0.154 4.504 4.350 -0.000 0.000 0.299 346 T C -0.693 173.955 174.700 -0.086 0.000 0.973 346 T CA -0.271 61.783 62.100 -0.077 0.000 0.994 346 T CB -0.421 68.438 68.868 -0.014 0.000 0.961 346 T HN 0.201 nan 8.240 nan 0.000 0.552 347 Y N 1.987 122.383 120.300 0.160 0.000 2.309 347 Y HA 0.353 4.903 4.550 -0.000 0.000 0.327 347 Y C 0.927 176.860 175.900 0.056 0.000 1.172 347 Y CA -1.333 56.803 58.100 0.060 0.000 1.280 347 Y CB 0.691 39.125 38.460 -0.043 0.000 1.234 347 Y HN 0.518 nan 8.280 nan 0.000 0.512 348 E N 3.504 123.826 120.200 0.204 0.000 2.267 348 E HA 0.261 4.611 4.350 -0.000 0.000 0.248 348 E C -0.971 175.665 176.600 0.061 0.000 0.899 348 E CA -0.464 56.002 56.400 0.111 0.000 0.764 348 E CB 0.081 29.830 29.700 0.082 0.000 1.227 348 E HN 0.671 nan 8.360 nan 0.000 0.421 349 N N 1.931 120.653 118.700 0.037 0.000 2.746 349 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 349 N C -1.252 174.220 175.510 -0.063 0.000 1.055 349 N CA 0.683 53.724 53.050 -0.014 0.000 0.699 349 N CB -1.196 37.284 38.487 -0.013 0.000 0.919 349 N HN 0.172 nan 8.380 nan 0.000 0.548 350 V N 0.386 120.244 119.914 -0.094 0.000 2.347 350 V HA 0.181 4.301 4.120 -0.000 0.000 0.280 350 V C 0.873 176.827 176.094 -0.234 0.000 1.021 350 V CA -0.787 61.390 62.300 -0.204 0.000 0.847 350 V CB 1.903 33.511 31.823 -0.359 0.000 0.990 350 V HN 0.234 nan 8.190 nan 0.000 0.444 351 E N 3.622 123.672 120.200 -0.250 0.000 2.376 351 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 351 E C -0.848 175.609 176.600 -0.238 0.000 1.009 351 E CA -0.297 55.932 56.400 -0.285 0.000 0.902 351 E CB 0.481 30.021 29.700 -0.266 0.000 0.972 351 E HN 0.570 nan 8.360 nan 0.000 0.439 352 F N 5.067 124.856 119.950 -0.268 0.000 2.515 352 F HA 0.130 4.657 4.527 -0.001 0.000 0.353 352 F C -0.494 175.220 175.800 -0.143 0.000 1.213 352 F CA -0.277 57.593 58.000 -0.216 0.000 1.194 352 F CB 0.122 39.022 39.000 -0.166 0.000 1.488 352 F HN 0.389 nan 8.300 nan 0.000 0.619 353 E N 1.665 121.744 120.200 -0.203 0.000 2.290 353 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 353 E C -0.906 175.575 176.600 -0.199 0.000 0.889 353 E CA -0.986 55.350 56.400 -0.106 0.000 0.760 353 E CB 1.409 31.085 29.700 -0.039 0.000 1.206 353 E HN 0.214 nan 8.360 nan 0.000 0.419 354 T N -0.238 114.243 114.554 -0.122 0.000 2.932 354 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 354 T C 0.512 175.211 174.700 -0.001 0.000 1.039 354 T CA -0.275 61.761 62.100 -0.106 0.000 1.024 354 T CB 1.236 70.077 68.868 -0.044 0.000 1.090 354 T HN 0.718 nan 8.240 nan 0.000 0.496 355 T N 0.609 115.189 114.554 0.044 0.000 2.701 355 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 355 T C 0.357 175.146 174.700 0.149 0.000 1.030 355 T CA -0.690 61.474 62.100 0.106 0.000 1.010 355 T CB 0.082 69.049 68.868 0.166 0.000 1.007 355 T HN 0.652 nan 8.240 nan 0.000 0.532 356 S N 0.369 116.171 115.700 0.170 0.000 2.608 356 S HA 0.677 5.147 4.470 -0.000 0.000 0.291 356 S C -1.127 173.660 174.600 0.312 0.000 1.146 356 S CA -0.651 57.671 58.200 0.204 0.000 1.043 356 S CB 0.616 63.904 63.200 0.146 0.000 1.037 356 S HN 0.634 nan 8.310 nan 0.000 0.520 357 F N 1.363 121.410 119.950 0.162 0.000 2.569 357 F HA 0.550 5.077 4.527 -0.000 0.000 0.312 357 F C -0.506 175.441 175.800 0.244 0.000 1.109 357 F CA -0.340 57.782 58.000 0.204 0.000 0.919 357 F CB 1.605 40.736 39.000 0.218 0.000 1.211 357 F HN 0.443 nan 8.300 nan 0.000 0.446 358 T N 6.823 121.067 114.554 -0.518 0.000 2.855 358 T HA 0.722 5.071 4.350 -0.000 0.000 0.281 358 T C -1.112 173.172 174.700 -0.693 0.000 1.007 358 T CA -0.206 61.609 62.100 -0.476 0.000 1.009 358 T CB 1.088 69.821 68.868 -0.224 0.000 0.983 358 T HN 0.491 nan 8.240 nan 0.000 0.455 359 F N -0.522 119.188 119.950 -0.400 0.000 2.754 359 F HA 0.874 5.401 4.527 -0.000 0.000 0.320 359 F C -0.435 175.370 175.800 0.008 0.000 1.156 359 F CA -1.283 56.613 58.000 -0.173 0.000 0.950 359 F CB 1.032 40.030 39.000 -0.004 0.000 1.388 359 F HN 0.579 nan 8.300 nan 0.000 0.485 360 S N -0.121 115.722 115.700 0.239 0.000 2.661 360 S HA 0.899 5.369 4.470 -0.000 0.000 0.285 360 S C -1.669 173.116 174.600 0.309 0.000 1.138 360 S CA -0.562 57.680 58.200 0.070 0.000 0.855 360 S CB 2.243 65.419 63.200 -0.041 0.000 1.136 360 S HN 1.579 nan 8.310 nan 0.000 0.484 361 Y N -1.512 118.815 120.300 0.046 0.000 2.609 361 Y HA 0.714 5.263 4.550 -0.000 0.000 0.336 361 Y C -1.242 174.647 175.900 -0.019 0.000 1.129 361 Y CA -1.599 56.474 58.100 -0.045 0.000 1.040 361 Y CB 0.468 38.580 38.460 -0.580 0.000 1.310 361 Y HN 0.695 nan 8.280 nan 0.000 0.460 362 I N 3.129 123.860 120.570 0.269 0.000 2.556 362 I HA 0.450 4.619 4.170 -0.000 0.000 0.284 362 I C 0.528 176.711 176.117 0.111 0.000 1.114 362 I CA -0.273 61.072 61.300 0.074 0.000 1.418 362 I CB 0.886 38.858 38.000 -0.047 0.000 1.394 362 I HN 0.830 nan 8.210 nan 0.000 0.552 363 A N 4.955 127.751 122.820 -0.040 0.000 2.354 363 A HA 0.204 4.524 4.320 -0.000 0.000 0.269 363 A C 0.880 178.449 177.584 -0.026 0.000 1.109 363 A CA -0.448 51.560 52.037 -0.049 0.000 0.800 363 A CB 1.052 19.940 19.000 -0.186 0.000 1.045 363 A HN 0.764 nan 8.150 nan 0.000 0.489 364 Q N 0.929 120.723 119.800 -0.010 0.000 2.084 364 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 364 Q C 0.393 176.389 176.000 -0.007 0.000 0.978 364 Q CA 2.310 58.120 55.803 0.011 0.000 0.844 364 Q CB 0.032 28.758 28.738 -0.020 0.000 0.898 364 Q HN 0.840 nan 8.270 nan 0.000 0.426 365 E N 0.000 120.175 120.200 -0.042 0.000 2.725 365 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 365 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 365 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440