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_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 0.000 174.666 174.700 -0.056 0.000 1.109 183 T CA 0.000 61.849 62.100 -0.417 0.000 1.349 183 T CB 0.000 68.143 68.868 -1.209 0.000 0.612 184 R N 0.649 121.196 120.500 0.079 0.000 2.365 184 R HA 0.280 4.620 4.340 -0.000 0.000 0.223 184 R C -0.104 176.393 176.300 0.328 0.000 0.899 184 R CA -0.052 56.179 56.100 0.218 0.000 1.059 184 R CB 0.936 31.251 30.300 0.026 0.000 1.086 184 R HN 0.533 nan 8.270 nan 0.000 0.522 185 T N 1.160 115.827 114.554 0.189 0.000 2.937 185 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 185 T C -0.784 173.741 174.700 -0.293 0.000 0.991 185 T CA -0.509 61.595 62.100 0.007 0.000 0.990 185 T CB 2.022 70.768 68.868 -0.202 0.000 0.991 185 T HN -0.028 nan 8.240 nan 0.000 0.440 186 L N 4.826 125.729 121.223 -0.533 0.000 2.289 186 L HA 0.764 5.104 4.340 -0.000 0.000 0.285 186 L C -0.589 175.959 176.870 -0.536 0.000 1.049 186 L CA -0.645 53.596 54.840 -0.998 0.000 0.804 186 L CB 0.863 42.081 42.059 -1.402 0.000 1.195 186 L HN 0.697 nan 8.230 nan 0.000 0.428 187 W N 1.836 122.684 121.300 -0.754 0.000 2.988 187 W HA 0.375 5.035 4.660 -0.000 0.000 0.355 187 W C 0.042 176.533 176.519 -0.047 0.000 1.233 187 W CA -0.969 56.217 57.345 -0.266 0.000 1.176 187 W CB 0.530 29.948 29.460 -0.069 0.000 1.477 187 W HN 0.416 nan 8.180 nan 0.000 0.582 188 T N -1.755 112.912 114.554 0.187 0.000 3.107 188 T HA 0.273 4.622 4.350 -0.000 0.000 0.249 188 T C 0.308 174.823 174.700 -0.308 0.000 1.096 188 T CA 0.772 62.922 62.100 0.083 0.000 1.012 188 T CB -0.708 68.260 68.868 0.168 0.000 0.977 188 T HN 0.777 nan 8.240 nan 0.000 0.527 189 T N 3.452 117.365 114.554 -1.068 0.000 0.559 189 T HA -0.065 4.285 4.350 -0.000 0.000 0.772 189 T C -2.507 171.781 174.700 -0.686 0.000 0.992 189 T CA 0.167 61.618 62.100 -1.082 0.000 4.066 189 T CB -0.190 68.438 68.868 -0.401 0.000 2.296 189 T HN 0.258 nan 8.240 nan 0.000 0.396 190 P HA 0.143 nan 4.420 nan 0.000 0.249 190 P C 0.181 177.376 177.300 -0.176 0.000 1.593 190 P CA -0.026 62.876 63.100 -0.330 0.000 0.896 190 P CB -0.179 31.372 31.700 -0.248 0.000 1.581 191 D N -0.307 119.994 120.400 -0.165 0.000 2.425 191 D HA 0.053 4.693 4.640 -0.000 0.000 0.274 191 D C 1.013 177.266 176.300 -0.078 0.000 1.242 191 D CA -0.074 53.870 54.000 -0.093 0.000 1.060 191 D CB -0.542 40.216 40.800 -0.071 0.000 1.112 191 D HN -0.067 nan 8.370 nan 0.000 0.561 192 T N -4.121 110.398 114.554 -0.060 0.000 3.129 192 T HA 0.254 4.604 4.350 -0.000 0.000 0.267 192 T C 0.076 174.734 174.700 -0.071 0.000 1.018 192 T CA -0.617 61.448 62.100 -0.057 0.000 0.903 192 T CB -0.629 68.215 68.868 -0.040 0.000 1.067 192 T HN 0.199 nan 8.240 nan 0.000 0.549 193 S N 4.201 119.853 115.700 -0.080 0.000 2.505 193 S HA 0.369 4.838 4.470 -0.000 0.000 0.276 193 S C -2.419 172.078 174.600 -0.171 0.000 1.274 193 S CA -0.778 57.365 58.200 -0.095 0.000 1.053 193 S CB 0.569 63.734 63.200 -0.057 0.000 0.919 193 S HN 0.313 nan 8.310 nan 0.000 0.490 194 P HA 0.057 nan 4.420 nan 0.000 0.264 194 P C 0.243 177.296 177.300 -0.412 0.000 1.183 194 P CA 0.203 63.175 63.100 -0.213 0.000 0.763 194 P CB 0.297 31.907 31.700 -0.151 0.000 0.807 195 N N 0.683 119.125 118.700 -0.429 0.000 2.081 195 N HA 0.086 4.825 4.740 -0.000 0.000 0.230 195 N C -0.998 174.357 175.510 -0.258 0.000 1.351 195 N CA -0.082 52.548 53.050 -0.699 0.000 0.840 195 N CB -0.245 37.810 38.487 -0.720 0.000 1.189 195 N HN 0.316 nan 8.380 nan 0.000 0.503 196 C N 0.240 119.451 119.300 -0.148 0.000 2.888 196 C HA 0.792 5.252 4.460 -0.000 0.000 0.308 196 C C -1.206 173.755 174.990 -0.048 0.000 1.213 196 C CA -0.027 58.957 59.018 -0.056 0.000 1.461 196 C CB 1.150 28.871 27.740 -0.032 0.000 1.934 196 C HN 0.357 nan 8.230 nan 0.000 0.474 197 T N 5.528 120.070 114.554 -0.020 0.000 2.892 197 T HA 0.411 4.761 4.350 -0.000 0.000 0.311 197 T C 0.760 175.455 174.700 -0.009 0.000 1.033 197 T CA -0.186 61.903 62.100 -0.018 0.000 0.991 197 T CB 0.884 69.749 68.868 -0.004 0.000 0.981 197 T HN 0.582 nan 8.240 nan 0.000 0.457 198 I N 1.341 121.896 120.570 -0.025 0.000 2.594 198 I HA 0.197 4.366 4.170 -0.000 0.000 0.237 198 I C 2.328 178.471 176.117 0.042 0.000 1.071 198 I CA 0.408 61.698 61.300 -0.016 0.000 1.427 198 I CB -0.085 37.818 38.000 -0.161 0.000 1.218 198 I HN 0.639 nan 8.210 nan 0.000 0.444 199 A N -0.340 122.511 122.820 0.052 0.000 2.055 199 A HA 0.195 4.514 4.320 -0.000 0.000 0.205 199 A C 0.685 178.266 177.584 -0.004 0.000 1.235 199 A CA 0.095 52.161 52.037 0.049 0.000 0.822 199 A CB 0.149 19.161 19.000 0.020 0.000 0.903 199 A HN 0.522 nan 8.150 nan 0.000 0.473 200 Q N -0.546 119.241 119.800 -0.021 0.000 2.501 200 Q HA 0.467 4.806 4.340 -0.000 0.000 0.288 200 Q C -1.696 174.287 176.000 -0.029 0.000 1.051 200 Q CA -0.869 54.918 55.803 -0.028 0.000 0.788 200 Q CB 0.796 29.509 28.738 -0.041 0.000 1.469 200 Q HN 0.028 nan 8.270 nan 0.000 0.416 201 D N 1.703 122.089 120.400 -0.023 0.000 2.531 201 D HA -0.051 4.589 4.640 -0.000 0.000 0.239 201 D C -0.302 175.978 176.300 -0.033 0.000 1.144 201 D CA 0.681 54.670 54.000 -0.018 0.000 0.869 201 D CB 0.444 41.239 40.800 -0.008 0.000 1.160 201 D HN 0.521 nan 8.370 nan 0.000 0.484 202 K N 2.811 123.189 120.400 -0.037 0.000 3.077 202 K HA -0.198 4.121 4.320 -0.000 0.000 0.264 202 K C -0.011 176.540 176.600 -0.082 0.000 1.008 202 K CA 0.999 57.247 56.287 -0.065 0.000 0.740 202 K CB -1.553 30.913 32.500 -0.057 0.000 1.273 202 K HN 0.745 nan 8.250 nan 0.000 0.477 203 D N -0.668 119.685 120.400 -0.078 0.000 2.340 203 D HA -0.009 4.630 4.640 -0.000 0.000 0.220 203 D C 0.346 176.585 176.300 -0.102 0.000 1.039 203 D CA 0.323 54.267 54.000 -0.093 0.000 0.866 203 D CB 0.222 40.974 40.800 -0.080 0.000 0.913 203 D HN 0.291 nan 8.370 nan 0.000 0.523 204 S N -1.558 114.082 115.700 -0.100 0.000 2.596 204 S HA 0.570 5.040 4.470 -0.000 0.000 0.270 204 S C -1.090 173.450 174.600 -0.099 0.000 1.155 204 S CA -1.226 56.919 58.200 -0.092 0.000 0.827 204 S CB 2.307 65.450 63.200 -0.096 0.000 1.130 204 S HN 0.022 nan 8.310 nan 0.000 0.467 205 K N 1.305 121.657 120.400 -0.079 0.000 2.449 205 K HA 0.590 4.910 4.320 -0.000 0.000 0.257 205 K C -1.476 175.100 176.600 -0.041 0.000 0.989 205 K CA -0.835 55.402 56.287 -0.083 0.000 0.916 205 K CB 0.732 33.182 32.500 -0.083 0.000 1.136 205 K HN 0.682 nan 8.250 nan 0.000 0.439 206 L N 3.963 125.173 121.223 -0.022 0.000 2.313 206 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 206 L C -0.836 176.056 176.870 0.038 0.000 1.092 206 L CA 0.587 55.441 54.840 0.022 0.000 0.831 206 L CB 1.059 43.154 42.059 0.059 0.000 1.159 206 L HN 0.717 nan 8.230 nan 0.000 0.442 207 T N 6.878 121.458 114.554 0.043 0.000 2.753 207 T HA 0.527 4.876 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 -0.185 61.951 62.100 0.061 0.000 0.956 207 T CB 0.578 69.462 68.868 0.027 0.000 0.936 207 T HN 0.436 nan 8.240 nan 0.000 0.463 208 L N 5.114 126.472 121.223 0.226 0.000 2.381 208 L HA 0.748 5.088 4.340 -0.000 0.000 0.274 208 L C -1.280 175.851 176.870 0.436 0.000 0.988 208 L CA -0.660 54.380 54.840 0.334 0.000 0.824 208 L CB 1.842 44.159 42.059 0.430 0.000 1.263 208 L HN 0.409 nan 8.230 nan 0.000 0.410 209 V N 6.307 126.436 119.914 0.357 0.000 2.483 209 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 209 V C -0.427 175.822 176.094 0.259 0.000 1.027 209 V CA -0.525 61.984 62.300 0.348 0.000 0.855 209 V CB 1.647 33.661 31.823 0.319 0.000 0.995 209 V HN 0.581 nan 8.190 nan 0.000 0.424 210 L N 4.268 125.654 121.223 0.272 0.000 2.298 210 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 210 L C -0.104 176.898 176.870 0.220 0.000 1.013 210 L CA -0.136 54.858 54.840 0.257 0.000 0.824 210 L CB 1.931 44.261 42.059 0.452 0.000 1.221 210 L HN 0.568 nan 8.230 nan 0.000 0.418 211 T N 2.536 117.135 114.554 0.075 0.000 2.786 211 T HA 0.222 4.572 4.350 -0.000 0.000 0.283 211 T C -0.218 174.398 174.700 -0.139 0.000 0.992 211 T CA -0.589 61.524 62.100 0.022 0.000 0.954 211 T CB 1.673 70.523 68.868 -0.031 0.000 0.934 211 T HN 0.369 nan 8.240 nan 0.000 0.440 212 K N 2.271 122.529 120.400 -0.236 0.000 2.316 212 K HA 0.307 4.627 4.320 -0.000 0.000 0.289 212 K C -0.710 175.728 176.600 -0.269 0.000 1.070 212 K CA -0.451 55.559 56.287 -0.462 0.000 0.928 212 K CB 0.086 32.118 32.500 -0.781 0.000 1.039 212 K HN 0.636 nan 8.250 nan 0.000 0.480 213 C N 5.161 124.310 119.300 -0.253 0.000 2.842 213 C HA 0.419 4.878 4.460 -0.000 0.000 0.311 213 C C 1.040 175.924 174.990 -0.178 0.000 1.312 213 C CA -0.339 58.572 59.018 -0.179 0.000 1.651 213 C CB -1.031 26.619 27.740 -0.149 0.000 1.826 213 C HN 1.215 nan 8.230 nan 0.000 0.491 214 G N 2.390 111.078 108.800 -0.186 0.000 2.602 214 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.310 214 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.310 214 G C 1.429 176.222 174.900 -0.178 0.000 1.183 214 G CA 0.779 45.783 45.100 -0.160 0.000 0.979 214 G HN 0.666 nan 8.290 nan 0.000 0.545 215 S N 0.618 116.235 115.700 -0.138 0.000 2.507 215 S HA 0.126 4.595 4.470 -0.000 0.000 0.235 215 S C 1.029 175.537 174.600 -0.154 0.000 0.988 215 S CA 2.067 60.191 58.200 -0.128 0.000 0.944 215 S CB -0.220 62.926 63.200 -0.090 0.000 0.762 215 S HN 0.553 nan 8.310 nan 0.000 0.526 216 Q N 0.611 120.297 119.800 -0.190 0.000 2.365 216 Q HA 0.452 4.792 4.340 -0.000 0.000 0.269 216 Q C -1.339 174.447 176.000 -0.357 0.000 1.061 216 Q CA -0.810 54.850 55.803 -0.238 0.000 0.816 216 Q CB 1.648 30.287 28.738 -0.165 0.000 1.325 216 Q HN 0.228 nan 8.270 nan 0.000 0.446 217 I N 2.981 123.214 120.570 -0.562 0.000 2.331 217 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 217 I C -0.316 175.496 176.117 -0.509 0.000 0.998 217 I CA -0.651 60.261 61.300 -0.647 0.000 1.267 217 I CB 0.753 38.108 38.000 -1.075 0.000 1.386 217 I HN 0.485 nan 8.210 nan 0.000 0.476 218 L N 7.058 128.089 121.223 -0.321 0.000 2.260 218 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 218 L C 0.072 176.790 176.870 -0.253 0.000 1.057 218 L CA 0.062 54.750 54.840 -0.254 0.000 0.811 218 L CB 0.801 42.759 42.059 -0.168 0.000 1.184 218 L HN 0.714 nan 8.230 nan 0.000 0.429 219 A N 5.250 127.820 122.820 -0.417 0.000 2.337 219 A HA 0.626 4.945 4.320 -0.000 0.000 0.329 219 A C -0.806 176.528 177.584 -0.416 0.000 1.146 219 A CA -0.707 51.041 52.037 -0.481 0.000 0.800 219 A CB 0.780 19.142 19.000 -1.064 0.000 1.220 219 A HN 0.758 nan 8.150 nan 0.000 0.472 220 N N 1.548 120.173 118.700 -0.125 0.000 2.352 220 N HA 0.523 5.263 4.740 -0.000 0.000 0.291 220 N C -2.224 173.354 175.510 0.113 0.000 1.040 220 N CA -0.134 52.913 53.050 -0.007 0.000 0.864 220 N CB 2.073 40.577 38.487 0.029 0.000 1.440 220 N HN 0.519 nan 8.380 nan 0.000 0.483 221 V N 2.303 122.317 119.914 0.168 0.000 2.925 221 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 221 V C -0.979 175.214 176.094 0.165 0.000 1.104 221 V CA -0.219 62.174 62.300 0.154 0.000 0.954 221 V CB 2.078 33.956 31.823 0.093 0.000 1.022 221 V HN 0.898 nan 8.190 nan 0.000 0.427 222 S N 5.659 121.429 115.700 0.117 0.000 2.625 222 S HA 0.860 5.330 4.470 -0.000 0.000 0.271 222 S C -1.735 172.916 174.600 0.085 0.000 1.161 222 S CA -0.760 57.514 58.200 0.124 0.000 0.820 222 S CB 1.839 65.098 63.200 0.098 0.000 1.137 222 S HN 1.321 nan 8.310 nan 0.000 0.470 223 L N 0.905 122.170 121.223 0.070 0.000 2.431 223 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 223 L C -1.857 175.030 176.870 0.028 0.000 0.978 223 L CA -0.642 54.210 54.840 0.021 0.000 0.822 223 L CB 1.657 43.666 42.059 -0.084 0.000 1.310 223 L HN 0.881 nan 8.230 nan 0.000 0.409 224 I N 5.363 125.943 120.570 0.016 0.000 2.382 224 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 224 I C -0.755 175.378 176.117 0.027 0.000 1.002 224 I CA -0.876 60.441 61.300 0.028 0.000 1.135 224 I CB 1.881 39.883 38.000 0.004 0.000 1.288 224 I HN 0.226 nan 8.210 nan 0.000 0.448 225 V N 6.961 126.926 119.914 0.086 0.000 2.383 225 V HA 0.104 4.223 4.120 -0.000 0.000 0.275 225 V C 0.907 177.087 176.094 0.144 0.000 1.036 225 V CA -0.391 61.944 62.300 0.058 0.000 0.889 225 V CB 1.455 33.289 31.823 0.019 0.000 0.985 225 V HN 0.701 nan 8.190 nan 0.000 0.459 226 V N 1.746 121.627 119.914 -0.055 0.000 3.565 226 V HA 0.777 4.897 4.120 -0.000 0.000 0.260 226 V C 0.603 176.302 176.094 -0.659 0.000 1.231 226 V CA 0.870 63.007 62.300 -0.272 0.000 1.100 226 V CB 0.051 31.766 31.823 -0.181 0.000 0.807 226 V HN 0.988 nan 8.190 nan 0.000 0.454 227 A N -1.444 121.135 122.820 -0.401 0.000 2.564 227 A HA 0.793 5.112 4.320 -0.000 0.000 0.291 227 A C 0.272 177.793 177.584 -0.105 0.000 1.102 227 A CA 0.130 51.981 52.037 -0.310 0.000 0.660 227 A CB 0.478 19.347 19.000 -0.219 0.000 1.283 227 A HN 2.006 nan 8.150 nan 0.000 0.430 228 G N 0.058 108.814 108.800 -0.073 0.000 2.693 228 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.226 228 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.226 228 G C 0.800 175.643 174.900 -0.095 0.000 1.354 228 G CA 0.993 46.047 45.100 -0.076 0.000 0.873 228 G HN 1.716 nan 8.290 nan 0.000 0.562 229 K N -1.190 119.080 120.400 -0.216 0.000 2.127 229 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 229 K C 1.790 178.096 176.600 -0.489 0.000 1.047 229 K CA 2.682 58.721 56.287 -0.412 0.000 0.927 229 K CB -0.255 31.843 32.500 -0.669 0.000 0.716 229 K HN 0.542 nan 8.250 nan 0.000 0.450 230 Y N -1.256 118.963 120.300 -0.135 0.000 2.485 230 Y HA 0.093 4.643 4.550 -0.000 0.000 0.260 230 Y C 1.625 177.452 175.900 -0.121 0.000 1.173 230 Y CA -0.009 57.958 58.100 -0.220 0.000 1.252 230 Y CB 0.006 38.074 38.460 -0.654 0.000 1.123 230 Y HN 0.248 nan 8.280 nan 0.000 0.524 231 H N 0.479 119.524 119.070 -0.042 0.000 2.307 231 H HA 0.060 4.615 4.556 -0.000 0.000 0.303 231 H C 0.185 175.518 175.328 0.009 0.000 1.073 231 H CA 1.469 57.505 56.048 -0.020 0.000 1.338 231 H CB 0.226 29.961 29.762 -0.044 0.000 1.389 231 H HN -0.090 nan 8.280 nan 0.000 0.503 232 I N 2.462 122.934 120.570 -0.164 0.000 2.382 232 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 232 I C -0.610 175.485 176.117 -0.037 0.000 1.002 232 I CA -0.865 60.325 61.300 -0.184 0.000 1.135 232 I CB 1.226 39.125 38.000 -0.168 0.000 1.288 232 I HN 0.139 nan 8.210 nan 0.000 0.448 233 I N 6.165 126.730 120.570 -0.007 0.000 2.416 233 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 233 I C 0.449 176.629 176.117 0.105 0.000 1.051 233 I CA 0.020 61.380 61.300 0.100 0.000 1.375 233 I CB 0.183 38.234 38.000 0.086 0.000 1.407 233 I HN 0.492 nan 8.210 nan 0.000 0.516 234 N N 5.775 124.556 118.700 0.134 0.000 2.549 234 N HA 0.239 4.979 4.740 -0.000 0.000 0.281 234 N C -0.018 175.581 175.510 0.148 0.000 1.084 234 N CA -0.261 52.863 53.050 0.123 0.000 0.862 234 N CB 0.754 39.282 38.487 0.068 0.000 1.333 234 N HN 0.458 nan 8.380 nan 0.000 0.523 235 N N 1.682 120.491 118.700 0.182 0.000 2.336 235 N HA 0.022 4.761 4.740 -0.000 0.000 0.189 235 N C 1.393 176.963 175.510 0.100 0.000 1.113 235 N CA 0.045 53.196 53.050 0.170 0.000 0.858 235 N CB 0.840 39.459 38.487 0.220 0.000 0.970 235 N HN 0.498 nan 8.380 nan 0.000 0.471 236 K N 0.548 120.997 120.400 0.082 0.000 2.007 236 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 236 K C 1.492 178.120 176.600 0.046 0.000 1.047 236 K CA 1.255 57.574 56.287 0.054 0.000 0.937 236 K CB 0.088 32.615 32.500 0.045 0.000 0.718 236 K HN -0.001 nan 8.250 nan 0.000 0.438 237 T N 1.346 115.930 114.554 0.049 0.000 2.737 237 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 237 T C 0.478 175.201 174.700 0.038 0.000 1.038 237 T CA 1.049 63.171 62.100 0.037 0.000 1.144 237 T CB -0.074 68.814 68.868 0.033 0.000 0.866 237 T HN 0.247 nan 8.240 nan 0.000 0.434 238 N N 1.419 120.154 118.700 0.058 0.000 2.841 238 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 238 N C -2.517 173.040 175.510 0.078 0.000 1.396 238 N CA -1.174 51.912 53.050 0.059 0.000 0.823 238 N CB 1.821 40.345 38.487 0.062 0.000 1.162 238 N HN 0.166 nan 8.380 nan 0.000 0.503 239 P HA -0.085 nan 4.420 nan 0.000 0.219 239 P C 0.820 178.140 177.300 0.034 0.000 1.146 239 P CA 1.296 64.425 63.100 0.048 0.000 0.808 239 P CB 0.450 32.165 31.700 0.026 0.000 0.779 240 K N -1.095 119.321 120.400 0.026 0.000 2.374 240 K HA 0.189 4.508 4.320 -0.000 0.000 0.196 240 K C 0.491 177.096 176.600 0.009 0.000 1.023 240 K CA -0.107 56.180 56.287 0.000 0.000 1.103 240 K CB 0.159 32.657 32.500 -0.002 0.000 0.848 240 K HN 0.185 nan 8.250 nan 0.000 0.528 241 I N 2.697 123.311 120.570 0.073 0.000 2.293 241 I HA -0.000 4.170 4.170 -0.000 0.000 0.299 241 I C 0.568 176.738 176.117 0.090 0.000 1.153 241 I CA 0.321 61.715 61.300 0.157 0.000 1.302 241 I CB 0.241 38.383 38.000 0.236 0.000 1.460 241 I HN -0.047 nan 8.210 nan 0.000 0.552 242 K N 3.257 123.487 120.400 -0.284 0.000 2.477 242 K HA 0.244 4.564 4.320 -0.000 0.000 0.208 242 K C -0.094 175.686 176.600 -1.367 0.000 1.117 242 K CA 0.085 55.742 56.287 -1.050 0.000 1.039 242 K CB 0.918 33.041 32.500 -0.628 0.000 0.937 242 K HN 0.602 nan 8.250 nan 0.000 0.570 243 S N 0.108 115.415 115.700 -0.654 0.000 2.578 243 S HA 0.733 5.202 4.470 -0.000 0.000 0.272 243 S C -0.999 173.565 174.600 -0.061 0.000 1.145 243 S CA -1.047 56.925 58.200 -0.382 0.000 0.835 243 S CB 1.138 64.160 63.200 -0.297 0.000 1.104 243 S HN 0.148 nan 8.310 nan 0.000 0.458 244 F N -1.633 118.195 119.950 -0.202 0.000 2.741 244 F HA 0.896 5.422 4.527 -0.000 0.000 0.313 244 F C -1.126 174.623 175.800 -0.085 0.000 1.153 244 F CA -0.846 56.990 58.000 -0.272 0.000 0.931 244 F CB 1.254 39.777 39.000 -0.795 0.000 1.335 244 F HN 0.621 nan 8.300 nan 0.000 0.460 245 T N 2.227 116.867 114.554 0.143 0.000 2.886 245 T HA 0.669 5.018 4.350 -0.000 0.000 0.292 245 T C -0.939 173.874 174.700 0.188 0.000 1.012 245 T CA -0.448 61.710 62.100 0.096 0.000 0.982 245 T CB 1.765 70.631 68.868 -0.003 0.000 1.018 245 T HN 0.615 nan 8.240 nan 0.000 0.451 246 I N 2.895 123.600 120.570 0.224 0.000 2.389 246 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 246 I C -0.145 176.035 176.117 0.104 0.000 0.999 246 I CA -0.778 60.652 61.300 0.216 0.000 1.129 246 I CB 1.532 39.750 38.000 0.364 0.000 1.288 246 I HN 0.310 nan 8.210 nan 0.000 0.444 247 K N 7.356 127.761 120.400 0.008 0.000 2.292 247 K HA 0.649 4.969 4.320 -0.000 0.000 0.257 247 K C -1.213 175.295 176.600 -0.153 0.000 0.940 247 K CA -0.666 55.563 56.287 -0.096 0.000 0.811 247 K CB 2.333 34.773 32.500 -0.100 0.000 1.120 247 K HN 0.465 nan 8.250 nan 0.000 0.428 248 L N 5.141 126.215 121.223 -0.249 0.000 2.298 248 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 248 L C -0.676 175.822 176.870 -0.620 0.000 1.013 248 L CA -0.844 53.710 54.840 -0.476 0.000 0.824 248 L CB 0.634 42.398 42.059 -0.491 0.000 1.221 248 L HN 0.418 nan 8.230 nan 0.000 0.418 249 L N 3.621 124.447 121.223 -0.661 0.000 2.329 249 L HA 0.617 4.957 4.340 -0.000 0.000 0.279 249 L C -0.941 175.589 176.870 -0.566 0.000 1.014 249 L CA -0.402 54.179 54.840 -0.432 0.000 0.814 249 L CB 1.620 43.556 42.059 -0.205 0.000 1.257 249 L HN 0.341 nan 8.230 nan 0.000 0.424 250 F N 0.824 120.843 119.950 0.115 0.000 2.576 250 F HA 0.417 4.944 4.527 -0.000 0.000 0.313 250 F C 0.321 176.252 175.800 0.217 0.000 1.078 250 F CA -1.022 57.090 58.000 0.187 0.000 0.921 250 F CB 1.523 40.682 39.000 0.264 0.000 1.232 250 F HN 0.524 nan 8.300 nan 0.000 0.459 251 N N 1.226 120.164 118.700 0.397 0.000 2.431 251 N HA 0.162 4.902 4.740 -0.000 0.000 0.289 251 N C 0.660 176.389 175.510 0.365 0.000 1.277 251 N CA -0.592 52.628 53.050 0.283 0.000 0.972 251 N CB 0.245 38.845 38.487 0.187 0.000 1.143 251 N HN 0.698 nan 8.380 nan 0.000 0.578 252 K N -1.456 119.098 120.400 0.256 0.000 2.280 252 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 252 K C 0.108 176.900 176.600 0.319 0.000 1.047 252 K CA 1.190 57.650 56.287 0.289 0.000 0.942 252 K CB -0.297 32.301 32.500 0.164 0.000 0.739 252 K HN 0.331 nan 8.250 nan 0.000 0.457 253 N N 0.503 119.364 118.700 0.269 0.000 2.270 253 N HA 0.063 4.803 4.740 -0.000 0.000 0.198 253 N C 0.477 176.151 175.510 0.272 0.000 1.117 253 N CA 0.816 54.010 53.050 0.240 0.000 0.845 253 N CB 1.101 39.709 38.487 0.201 0.000 0.980 253 N HN 0.537 nan 8.380 nan 0.000 0.486 254 G N 0.227 109.205 108.800 0.296 0.000 2.143 254 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 254 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 254 G C -0.030 175.166 174.900 0.494 0.000 0.991 254 G CA 0.189 45.428 45.100 0.232 0.000 0.689 254 G HN 0.186 nan 8.290 nan 0.000 0.522 255 V N 1.001 121.197 119.914 0.470 0.000 2.546 255 V HA 0.538 4.658 4.120 -0.000 0.000 0.284 255 V C 0.955 177.308 176.094 0.432 0.000 1.050 255 V CA -0.734 61.778 62.300 0.354 0.000 0.981 255 V CB 1.617 33.504 31.823 0.106 0.000 0.990 255 V HN 0.427 nan 8.190 nan 0.000 0.474 256 L N 6.157 127.611 121.223 0.386 0.000 2.455 256 L HA 0.282 4.621 4.340 -0.000 0.000 0.272 256 L C -0.183 176.693 176.870 0.010 0.000 1.174 256 L CA 0.762 55.678 54.840 0.127 0.000 0.869 256 L CB 0.193 42.295 42.059 0.072 0.000 1.130 256 L HN 0.478 nan 8.230 nan 0.000 0.474 257 L N 4.094 125.268 121.223 -0.081 0.000 2.357 257 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 257 L C 1.011 177.843 176.870 -0.064 0.000 1.080 257 L CA -0.590 54.222 54.840 -0.047 0.000 0.803 257 L CB 1.047 43.082 42.059 -0.040 0.000 1.174 257 L HN 0.718 nan 8.230 nan 0.000 0.443 258 D N -0.293 120.088 120.400 -0.032 0.000 2.312 258 D HA -0.164 4.475 4.640 -0.000 0.000 0.211 258 D C 1.063 177.346 176.300 -0.029 0.000 0.964 258 D CA 0.877 54.864 54.000 -0.023 0.000 0.877 258 D CB -0.174 40.621 40.800 -0.008 0.000 0.924 258 D HN 0.347 nan 8.370 nan 0.000 0.515 259 N N 0.073 118.750 118.700 -0.040 0.000 2.550 259 N HA -0.005 4.734 4.740 -0.000 0.000 0.186 259 N C -0.190 175.285 175.510 -0.060 0.000 1.110 259 N CA 0.189 53.214 53.050 -0.041 0.000 0.912 259 N CB -0.049 38.415 38.487 -0.038 0.000 0.968 259 N HN 0.060 nan 8.380 nan 0.000 0.448 260 S N 0.680 116.324 115.700 -0.093 0.000 2.563 260 S HA 0.019 4.489 4.470 -0.000 0.000 0.284 260 S C 1.185 175.747 174.600 -0.064 0.000 1.331 260 S CA -0.269 57.858 58.200 -0.122 0.000 1.047 260 S CB 0.539 63.614 63.200 -0.208 0.000 0.859 260 S HN 0.328 nan 8.310 nan 0.000 0.514 261 N N 0.426 119.098 118.700 -0.046 0.000 2.244 261 N HA -0.021 4.719 4.740 -0.000 0.000 0.183 261 N C 0.278 175.789 175.510 0.002 0.000 1.016 261 N CA 0.325 53.371 53.050 -0.007 0.000 0.866 261 N CB -0.160 38.341 38.487 0.024 0.000 0.980 261 N HN 0.467 nan 8.380 nan 0.000 0.430 262 L N 1.202 122.417 121.223 -0.014 0.000 2.367 262 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 262 L C 0.627 177.535 176.870 0.064 0.000 1.129 262 L CA -0.312 54.536 54.840 0.015 0.000 0.839 262 L CB 0.257 42.295 42.059 -0.035 0.000 1.133 262 L HN 0.038 nan 8.230 nan 0.000 0.453 263 G N 3.814 112.721 108.800 0.179 0.000 2.441 263 G HA2 0.113 4.073 3.960 -0.000 0.000 0.243 263 G HA3 0.113 4.073 3.960 -0.000 0.000 0.243 263 G C 0.503 175.563 174.900 0.266 0.000 1.281 263 G CA -0.424 44.844 45.100 0.281 0.000 0.854 263 G HN 0.883 nan 8.290 nan 0.000 0.560 264 K N 1.809 122.286 120.400 0.128 0.000 2.097 264 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 264 K C 2.740 179.369 176.600 0.049 0.000 1.049 264 K CA 1.230 57.576 56.287 0.099 0.000 0.933 264 K CB -0.009 32.513 32.500 0.036 0.000 0.717 264 K HN 0.507 nan 8.250 nan 0.000 0.442 265 A N 0.368 123.104 122.820 -0.140 0.000 2.125 265 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 265 A C 1.079 178.421 177.584 -0.404 0.000 1.156 265 A CA 1.178 52.995 52.037 -0.367 0.000 0.671 265 A CB -0.436 18.180 19.000 -0.639 0.000 0.794 265 A HN 0.323 nan 8.150 nan 0.000 0.459 266 Y N -3.019 117.372 120.300 0.152 0.000 2.467 266 Y HA 0.204 4.754 4.550 -0.000 0.000 0.250 266 Y C 0.466 176.539 175.900 0.287 0.000 1.155 266 Y CA -0.667 57.532 58.100 0.165 0.000 1.249 266 Y CB 0.228 38.763 38.460 0.126 0.000 1.146 266 Y HN 0.513 nan 8.280 nan 0.000 0.524 267 W N 2.133 123.543 121.300 0.182 0.000 2.475 267 W HA 0.476 5.136 4.660 -0.000 0.000 0.320 267 W C -1.541 175.118 176.519 0.233 0.000 1.022 267 W CA -0.521 56.953 57.345 0.215 0.000 1.240 267 W CB 1.235 30.833 29.460 0.230 0.000 1.328 267 W HN 0.040 nan 8.180 nan 0.000 0.439 268 N N 2.771 121.327 118.700 -0.240 0.000 3.227 268 N HA 0.300 5.039 4.740 -0.000 0.000 0.241 268 N C -1.428 173.848 175.510 -0.390 0.000 1.480 268 N CA -0.740 52.219 53.050 -0.151 0.000 0.886 268 N CB 1.188 39.739 38.487 0.106 0.000 1.406 268 N HN 0.064 nan 8.380 nan 0.000 0.514 269 F N 1.577 121.368 119.950 -0.266 0.000 2.553 269 F HA 0.191 4.718 4.527 -0.000 0.000 0.356 269 F C 1.374 177.026 175.800 -0.248 0.000 1.142 269 F CA 0.161 57.949 58.000 -0.353 0.000 1.322 269 F CB 0.393 39.201 39.000 -0.321 0.000 1.126 269 F HN 0.289 nan 8.300 nan 0.000 0.599 270 R N 1.310 121.644 120.500 -0.278 0.000 2.543 270 R HA 0.311 4.651 4.340 -0.000 0.000 0.277 270 R C -0.672 175.532 176.300 -0.160 0.000 1.074 270 R CA 0.030 55.836 56.100 -0.490 0.000 1.076 270 R CB 0.621 30.214 30.300 -1.178 0.000 0.993 270 R HN 0.621 nan 8.270 nan 0.000 0.459 271 S N 3.161 118.857 115.700 -0.007 0.000 2.620 271 S HA 0.472 4.941 4.470 -0.000 0.000 0.244 271 S C 0.024 174.668 174.600 0.073 0.000 1.192 271 S CA 0.323 58.533 58.200 0.018 0.000 1.148 271 S CB 0.490 63.719 63.200 0.049 0.000 1.106 271 S HN 1.156 nan 8.310 nan 0.000 0.474 272 G N 4.781 113.600 108.800 0.032 0.000 2.531 272 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.274 272 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.274 272 G C 0.304 175.323 174.900 0.198 0.000 1.159 272 G CA 0.200 45.349 45.100 0.080 0.000 0.969 272 G HN 0.615 nan 8.290 nan 0.000 0.554 273 N N 1.379 120.226 118.700 0.245 0.000 2.313 273 N HA 0.337 5.077 4.740 -0.000 0.000 0.207 273 N C 0.487 176.212 175.510 0.357 0.000 1.141 273 N CA 1.057 54.328 53.050 0.367 0.000 0.830 273 N CB 0.643 39.248 38.487 0.197 0.000 1.008 273 N HN 0.534 nan 8.380 nan 0.000 0.481 274 S N -0.818 115.104 115.700 0.370 0.000 2.874 274 S HA 0.466 4.936 4.470 -0.000 0.000 0.318 274 S C -0.690 174.163 174.600 0.422 0.000 1.109 274 S CA -0.648 57.728 58.200 0.294 0.000 0.878 274 S CB 1.129 64.426 63.200 0.162 0.000 1.307 274 S HN 0.127 nan 8.310 nan 0.000 0.592 275 N N -0.140 118.730 118.700 0.283 0.000 2.432 275 N HA 0.529 5.269 4.740 -0.000 0.000 0.292 275 N C -0.700 174.902 175.510 0.152 0.000 1.193 275 N CA -0.869 52.334 53.050 0.255 0.000 0.878 275 N CB 1.713 40.327 38.487 0.211 0.000 1.252 275 N HN 0.507 nan 8.380 nan 0.000 0.520 276 V N -0.213 119.779 119.914 0.130 0.000 3.096 276 V HA 0.054 4.174 4.120 -0.000 0.000 0.306 276 V C 1.254 177.396 176.094 0.080 0.000 1.088 276 V CA 0.063 62.419 62.300 0.093 0.000 1.129 276 V CB 1.225 33.104 31.823 0.092 0.000 1.014 276 V HN 0.904 nan 8.190 nan 0.000 0.486 277 S N 0.935 116.669 115.700 0.057 0.000 2.489 277 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 277 S C 0.981 175.602 174.600 0.037 0.000 0.995 277 S CA 0.794 59.019 58.200 0.041 0.000 0.934 277 S CB -0.351 62.867 63.200 0.031 0.000 0.771 277 S HN 1.164 nan 8.310 nan 0.000 0.522 278 T N 1.823 116.406 114.554 0.049 0.000 2.797 278 T HA 0.657 5.006 4.350 -0.000 0.000 0.279 278 T C -0.169 174.572 174.700 0.068 0.000 0.991 278 T CA -0.573 61.555 62.100 0.046 0.000 0.979 278 T CB 1.032 69.925 68.868 0.042 0.000 0.943 278 T HN 0.426 nan 8.240 nan 0.000 0.444 279 A N 4.754 127.597 122.820 0.037 0.000 2.546 279 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 279 A C 0.062 177.675 177.584 0.049 0.000 1.063 279 A CA -0.262 51.781 52.037 0.009 0.000 0.757 279 A CB -0.484 18.481 19.000 -0.058 0.000 0.991 279 A HN 0.932 nan 8.150 nan 0.000 0.503 280 Y N 0.641 121.003 120.300 0.102 0.000 2.426 280 Y HA 0.365 4.915 4.550 -0.001 0.000 0.344 280 Y C 0.975 176.951 175.900 0.126 0.000 1.256 280 Y CA 0.065 58.255 58.100 0.148 0.000 1.451 280 Y CB 0.538 39.162 38.460 0.274 0.000 1.342 280 Y HN 0.829 nan 8.280 nan 0.000 0.600 281 E N 0.411 120.803 120.200 0.320 0.000 2.372 281 E HA 0.224 4.574 4.350 -0.000 0.000 0.201 281 E C -0.506 176.280 176.600 0.310 0.000 0.938 281 E CA -0.137 56.387 56.400 0.207 0.000 0.944 281 E CB 0.383 30.163 29.700 0.132 0.000 0.937 281 E HN 0.410 nan 8.360 nan 0.000 0.495 282 K N 0.515 121.168 120.400 0.422 0.000 2.507 282 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 282 K C -1.192 175.596 176.600 0.314 0.000 0.943 282 K CA -0.487 55.998 56.287 0.330 0.000 0.794 282 K CB 2.115 34.731 32.500 0.193 0.000 1.188 282 K HN 0.094 nan 8.250 nan 0.000 0.428 283 A N 3.754 126.716 122.820 0.236 0.000 2.897 283 A HA 0.275 4.594 4.320 -0.000 0.000 0.230 283 A C 0.817 178.474 177.584 0.123 0.000 0.896 283 A CA -0.323 51.766 52.037 0.087 0.000 1.114 283 A CB -0.402 18.342 19.000 -0.427 0.000 1.230 283 A HN 0.731 nan 8.150 nan 0.000 0.481 284 I N -0.235 120.404 120.570 0.115 0.000 2.361 284 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 284 I C 2.501 178.617 176.117 -0.003 0.000 1.133 284 I CA 1.617 62.925 61.300 0.013 0.000 1.413 284 I CB -0.038 37.998 38.000 0.060 0.000 1.073 284 I HN 0.493 nan 8.210 nan 0.000 0.424 285 G N 0.324 109.178 108.800 0.089 0.000 2.559 285 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 285 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 285 G C 1.173 175.980 174.900 -0.155 0.000 1.126 285 G CA 0.302 45.388 45.100 -0.024 0.000 0.778 285 G HN 0.315 nan 8.290 nan 0.000 0.543 286 F N -0.022 119.861 119.950 -0.111 0.000 2.695 286 F HA 0.453 4.980 4.527 -0.001 0.000 0.303 286 F C 1.192 176.958 175.800 -0.055 0.000 1.091 286 F CA -0.333 57.614 58.000 -0.089 0.000 1.300 286 F CB 0.193 39.121 39.000 -0.119 0.000 1.071 286 F HN -0.063 nan 8.300 nan 0.000 0.578 287 M N 1.451 121.012 119.600 -0.066 0.000 2.250 287 M HA 0.280 4.760 4.480 -0.000 0.000 0.344 287 M C -2.414 173.889 176.300 0.005 0.000 1.150 287 M CA -2.504 52.629 55.300 -0.278 0.000 1.147 287 M CB 0.061 32.035 32.600 -1.043 0.000 1.498 287 M HN -0.263 nan 8.290 nan 0.000 0.461 288 P HA 0.048 nan 4.420 nan 0.000 0.271 288 P C -0.237 177.256 177.300 0.322 0.000 1.220 288 P CA -0.200 62.998 63.100 0.163 0.000 0.768 288 P CB 0.172 31.824 31.700 -0.079 0.000 0.848 289 N N 3.325 122.188 118.700 0.271 0.000 2.411 289 N HA -0.028 4.711 4.740 -0.000 0.000 0.261 289 N C 0.891 176.469 175.510 0.114 0.000 1.248 289 N CA 0.283 53.401 53.050 0.113 0.000 0.885 289 N CB 0.405 38.851 38.487 -0.069 0.000 1.062 289 N HN 0.368 nan 8.380 nan 0.000 0.471 290 L N 3.855 125.176 121.223 0.164 0.000 2.313 290 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 290 L C 2.098 178.998 176.870 0.050 0.000 1.119 290 L CA 0.360 55.281 54.840 0.135 0.000 0.809 290 L CB 0.102 42.231 42.059 0.116 0.000 0.933 290 L HN 0.425 nan 8.230 nan 0.000 0.449 291 V N -0.304 119.609 119.914 -0.002 0.000 2.379 291 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 291 V C 2.660 178.695 176.094 -0.098 0.000 1.044 291 V CA 1.649 63.930 62.300 -0.032 0.000 1.036 291 V CB -0.686 31.116 31.823 -0.035 0.000 0.664 291 V HN 0.448 nan 8.190 nan 0.000 0.453 292 A N -0.872 121.793 122.820 -0.259 0.000 1.898 292 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 292 A C 0.959 178.291 177.584 -0.420 0.000 1.181 292 A CA 1.323 53.047 52.037 -0.521 0.000 0.620 292 A CB -0.318 18.054 19.000 -1.047 0.000 0.819 292 A HN 0.613 nan 8.150 nan 0.000 0.442 293 Y N -0.497 119.859 120.300 0.093 0.000 2.662 293 Y HA 0.403 4.953 4.550 -0.000 0.000 0.358 293 Y C -2.882 173.080 175.900 0.104 0.000 1.041 293 Y CA -4.003 54.169 58.100 0.120 0.000 1.184 293 Y CB 0.060 38.612 38.460 0.154 0.000 1.114 293 Y HN 0.091 nan 8.280 nan 0.000 0.650 294 P HA 0.096 nan 4.420 nan 0.000 0.274 294 P C 0.138 177.497 177.300 0.098 0.000 1.237 294 P CA -0.461 62.707 63.100 0.114 0.000 0.793 294 P CB 1.110 32.861 31.700 0.084 0.000 0.977 295 K N 2.060 122.492 120.400 0.055 0.000 2.336 295 K HA 0.176 4.495 4.320 -0.000 0.000 0.262 295 K C -2.054 174.558 176.600 0.019 0.000 0.992 295 K CA -1.118 55.187 56.287 0.029 0.000 0.927 295 K CB -0.843 31.657 32.500 -0.001 0.000 0.956 295 K HN 0.367 nan 8.250 nan 0.000 0.495 296 P HA -0.030 nan 4.420 nan 0.000 0.265 296 P C -0.308 176.987 177.300 -0.009 0.000 1.187 296 P CA 0.319 63.416 63.100 -0.005 0.000 0.766 296 P CB 0.646 32.337 31.700 -0.014 0.000 0.820 297 S N 0.845 116.536 115.700 -0.014 0.000 2.755 297 S HA 0.281 4.751 4.470 -0.000 0.000 0.286 297 S C 0.316 174.903 174.600 -0.022 0.000 1.207 297 S CA -0.696 57.496 58.200 -0.014 0.000 0.892 297 S CB 0.567 63.762 63.200 -0.008 0.000 1.240 297 S HN 0.267 nan 8.310 nan 0.000 0.525 298 N N 0.381 119.069 118.700 -0.020 0.000 2.422 298 N HA 0.229 4.968 4.740 -0.000 0.000 0.181 298 N C 0.038 175.528 175.510 -0.034 0.000 1.080 298 N CA 0.237 53.272 53.050 -0.025 0.000 0.893 298 N CB 0.147 38.623 38.487 -0.018 0.000 0.973 298 N HN 0.444 nan 8.380 nan 0.000 0.456 299 S N 0.795 116.474 115.700 -0.034 0.000 2.600 299 S HA 0.031 4.500 4.470 -0.000 0.000 0.265 299 S C 0.300 174.842 174.600 -0.097 0.000 1.325 299 S CA -0.472 57.699 58.200 -0.048 0.000 1.002 299 S CB 0.967 64.152 63.200 -0.025 0.000 0.921 299 S HN 0.156 nan 8.310 nan 0.000 0.554 300 K N 1.682 121.989 120.400 -0.155 0.000 2.451 300 K HA -0.003 4.317 4.320 -0.000 0.000 0.280 300 K C -0.067 176.291 176.600 -0.404 0.000 1.020 300 K CA 0.126 56.240 56.287 -0.287 0.000 1.008 300 K CB 0.340 32.608 32.500 -0.386 0.000 0.917 300 K HN 0.291 nan 8.250 nan 0.000 0.478 301 K N 4.526 124.740 120.400 -0.310 0.000 2.227 301 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 301 K C -1.218 175.222 176.600 -0.266 0.000 1.041 301 K CA -0.261 55.898 56.287 -0.212 0.000 0.905 301 K CB 0.421 32.866 32.500 -0.091 0.000 1.068 301 K HN 0.412 nan 8.250 nan 0.000 0.470 302 Y N 0.403 120.731 120.300 0.047 0.000 2.453 302 Y HA 0.305 4.855 4.550 -0.000 0.000 0.326 302 Y C 1.105 177.046 175.900 0.070 0.000 1.186 302 Y CA -0.490 57.644 58.100 0.056 0.000 1.200 302 Y CB 1.708 40.205 38.460 0.063 0.000 1.247 302 Y HN 0.679 nan 8.280 nan 0.000 0.482 303 A N 1.618 124.596 122.820 0.264 0.000 2.238 303 A HA -0.010 4.310 4.320 -0.000 0.000 0.208 303 A C 1.928 179.618 177.584 0.176 0.000 1.177 303 A CA 0.351 52.490 52.037 0.170 0.000 0.804 303 A CB -0.621 18.468 19.000 0.148 0.000 0.823 303 A HN 0.848 nan 8.150 nan 0.000 0.482 304 R N 0.493 121.127 120.500 0.223 0.000 2.280 304 R HA -0.096 4.244 4.340 -0.000 0.000 0.207 304 R C 0.442 176.949 176.300 0.346 0.000 1.043 304 R CA 1.322 57.569 56.100 0.245 0.000 1.006 304 R CB -0.515 29.908 30.300 0.206 0.000 0.885 304 R HN 0.405 nan 8.270 nan 0.000 0.467 305 D N 0.899 121.490 120.400 0.319 0.000 2.352 305 D HA 0.020 4.660 4.640 -0.000 0.000 0.232 305 D C 0.363 176.650 176.300 -0.022 0.000 1.055 305 D CA 0.123 54.264 54.000 0.235 0.000 0.891 305 D CB -0.072 40.885 40.800 0.261 0.000 0.897 305 D HN 0.342 nan 8.370 nan 0.000 0.529 306 I N 0.149 120.699 120.570 -0.034 0.000 2.530 306 I HA 0.309 4.479 4.170 -0.000 0.000 0.297 306 I C -0.685 175.349 176.117 -0.139 0.000 1.011 306 I CA -1.234 59.930 61.300 -0.227 0.000 1.107 306 I CB 2.600 40.457 38.000 -0.237 0.000 1.285 306 I HN -0.301 nan 8.210 nan 0.000 0.436 307 V N 6.094 125.837 119.914 -0.285 0.000 2.487 307 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 307 V C -0.942 174.997 176.094 -0.257 0.000 1.028 307 V CA -0.711 61.517 62.300 -0.119 0.000 0.860 307 V CB 1.438 33.247 31.823 -0.024 0.000 0.991 307 V HN 0.420 nan 8.190 nan 0.000 0.427 308 Y N 2.447 122.714 120.300 -0.055 0.000 2.323 308 Y HA 0.734 5.284 4.550 -0.000 0.000 0.331 308 Y C 0.845 176.637 175.900 -0.180 0.000 1.092 308 Y CA 0.182 58.203 58.100 -0.133 0.000 1.150 308 Y CB 2.116 40.519 38.460 -0.096 0.000 1.200 308 Y HN 0.770 nan 8.280 nan 0.000 0.472 309 G N 0.756 109.366 108.800 -0.316 0.000 2.725 309 G HA2 0.609 4.569 3.960 -0.000 0.000 0.288 309 G HA3 0.609 4.569 3.960 -0.000 0.000 0.288 309 G C -1.506 173.090 174.900 -0.508 0.000 1.399 309 G CA -0.871 43.761 45.100 -0.781 0.000 0.859 309 G HN 0.372 nan 8.290 nan 0.000 0.479 310 T N 0.469 114.771 114.554 -0.419 0.000 2.824 310 T HA 0.577 4.926 4.350 -0.000 0.000 0.282 310 T C -0.356 174.182 174.700 -0.270 0.000 0.993 310 T CA -0.167 61.757 62.100 -0.294 0.000 0.967 310 T CB 1.335 70.081 68.868 -0.204 0.000 0.960 310 T HN 0.750 nan 8.240 nan 0.000 0.441 311 I N -0.697 119.693 120.570 -0.300 0.000 3.133 311 I HA 0.775 4.945 4.170 -0.000 0.000 0.311 311 I C -1.556 174.250 176.117 -0.518 0.000 1.072 311 I CA -1.812 59.385 61.300 -0.172 0.000 1.015 311 I CB 0.857 38.878 38.000 0.035 0.000 1.233 311 I HN 0.505 nan 8.210 nan 0.000 0.473 312 Y N 2.110 122.378 120.300 -0.054 0.000 2.338 312 Y HA 0.629 5.179 4.550 -0.000 0.000 0.333 312 Y C -0.559 175.219 175.900 -0.204 0.000 0.968 312 Y CA -0.752 57.285 58.100 -0.105 0.000 1.123 312 Y CB 1.712 40.139 38.460 -0.055 0.000 1.165 312 Y HN 0.402 nan 8.280 nan 0.000 0.452 313 L N 3.306 124.374 121.223 -0.258 0.000 2.410 313 L HA 0.296 4.636 4.340 -0.000 0.000 0.273 313 L C 1.232 177.955 176.870 -0.246 0.000 1.144 313 L CA 0.283 54.873 54.840 -0.417 0.000 0.863 313 L CB 0.309 41.948 42.059 -0.699 0.000 1.140 313 L HN 1.072 nan 8.230 nan 0.000 0.463 314 G N 2.356 111.033 108.800 -0.205 0.000 2.187 314 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 314 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 314 G C 0.961 175.818 174.900 -0.071 0.000 1.000 314 G CA 0.566 45.589 45.100 -0.130 0.000 0.718 314 G HN 1.415 nan 8.290 nan 0.000 0.519 315 G N -1.279 107.499 108.800 -0.037 0.000 2.166 315 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.260 315 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.260 315 G C 0.336 175.225 174.900 -0.019 0.000 0.986 315 G CA 1.250 46.346 45.100 -0.006 0.000 0.683 315 G HN 1.037 nan 8.290 nan 0.000 0.527 316 K N 0.584 120.978 120.400 -0.010 0.000 2.227 316 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 316 K C -1.293 175.319 176.600 0.019 0.000 1.041 316 K CA -1.540 54.738 56.287 -0.015 0.000 0.905 316 K CB 2.099 34.586 32.500 -0.021 0.000 1.068 316 K HN 0.004 nan 8.250 nan 0.000 0.470 317 P HA -0.155 nan 4.420 nan 0.000 0.226 317 P C 0.088 177.430 177.300 0.070 0.000 1.153 317 P CA 1.151 64.146 63.100 -0.175 0.000 0.777 317 P CB 0.216 31.808 31.700 -0.179 0.000 0.794 318 D N -1.049 119.418 120.400 0.110 0.000 2.342 318 D HA -0.022 4.617 4.640 -0.000 0.000 0.221 318 D C 0.479 176.917 176.300 0.228 0.000 1.101 318 D CA 0.063 54.158 54.000 0.160 0.000 0.837 318 D CB -0.428 40.433 40.800 0.102 0.000 0.938 318 D HN 0.207 nan 8.370 nan 0.000 0.508 319 Q N 1.419 121.362 119.800 0.238 0.000 2.773 319 Q HA 0.258 4.598 4.340 -0.000 0.000 0.373 319 Q C -2.495 173.540 176.000 0.058 0.000 0.940 319 Q CA -1.690 54.193 55.803 0.134 0.000 1.015 319 Q CB 1.784 30.409 28.738 -0.187 0.000 1.349 319 Q HN 0.233 nan 8.270 nan 0.000 0.413 320 P HA 0.216 nan 4.420 nan 0.000 0.275 320 P C -0.931 176.329 177.300 -0.067 0.000 1.228 320 P CA 0.011 62.925 63.100 -0.309 0.000 0.786 320 P CB 1.407 33.005 31.700 -0.170 0.000 0.927 321 A N 2.737 125.455 122.820 -0.170 0.000 2.449 321 A HA 0.513 4.833 4.320 -0.000 0.000 0.302 321 A C -0.811 176.786 177.584 0.023 0.000 1.048 321 A CA -0.724 51.375 52.037 0.104 0.000 0.708 321 A CB 1.367 20.496 19.000 0.216 0.000 1.274 321 A HN 0.286 nan 8.150 nan 0.000 0.410 322 V N 2.865 122.831 119.914 0.087 0.000 2.461 322 V HA 0.281 4.400 4.120 -0.000 0.000 0.275 322 V C 0.128 176.168 176.094 -0.091 0.000 1.047 322 V CA -0.025 62.265 62.300 -0.016 0.000 0.955 322 V CB 1.169 33.010 31.823 0.030 0.000 0.988 322 V HN 0.716 nan 8.190 nan 0.000 0.471 323 I N 5.868 126.288 120.570 -0.250 0.000 2.330 323 I HA 0.419 4.588 4.170 -0.000 0.000 0.286 323 I C 0.087 175.945 176.117 -0.432 0.000 1.025 323 I CA -0.433 60.574 61.300 -0.489 0.000 1.197 323 I CB 0.456 38.147 38.000 -0.516 0.000 1.358 323 I HN 0.605 nan 8.210 nan 0.000 0.467 324 K N 6.150 126.271 120.400 -0.465 0.000 2.263 324 K HA 0.416 4.736 4.320 -0.000 0.000 0.272 324 K C -0.987 175.268 176.600 -0.574 0.000 1.033 324 K CA -0.359 55.571 56.287 -0.596 0.000 0.884 324 K CB 1.078 33.217 32.500 -0.601 0.000 1.107 324 K HN 0.544 nan 8.250 nan 0.000 0.460 325 T N 2.999 117.166 114.554 -0.644 0.000 2.771 325 T HA 0.297 4.647 4.350 -0.000 0.000 0.281 325 T C -0.801 173.319 174.700 -0.966 0.000 0.982 325 T CA -0.458 61.168 62.100 -0.790 0.000 0.978 325 T CB 1.526 69.859 68.868 -0.892 0.000 0.930 325 T HN 0.498 nan 8.240 nan 0.000 0.447 326 T N 3.411 117.380 114.554 -0.975 0.000 2.861 326 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 326 T C -0.868 173.290 174.700 -0.903 0.000 1.003 326 T CA -0.553 61.044 62.100 -0.837 0.000 0.977 326 T CB 0.574 69.152 68.868 -0.482 0.000 0.996 326 T HN 0.311 nan 8.240 nan 0.000 0.448 327 F N 2.051 121.785 119.950 -0.360 0.000 2.420 327 F HA 0.404 4.931 4.527 -0.000 0.000 0.342 327 F C 1.288 177.019 175.800 -0.116 0.000 1.113 327 F CA -1.190 56.616 58.000 -0.324 0.000 1.059 327 F CB 0.361 38.989 39.000 -0.620 0.000 1.128 327 F HN 0.711 nan 8.300 nan 0.000 0.475 328 N N 1.307 120.089 118.700 0.136 0.000 2.725 328 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 328 N C 0.563 176.107 175.510 0.057 0.000 1.103 328 N CA 0.223 53.356 53.050 0.138 0.000 0.707 328 N CB -0.408 38.209 38.487 0.218 0.000 1.043 328 N HN 0.609 nan 8.380 nan 0.000 0.553 329 Q N -0.104 119.692 119.800 -0.007 0.000 2.282 329 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 329 Q C 0.131 176.106 176.000 -0.042 0.000 0.878 329 Q CA 0.602 56.387 55.803 -0.030 0.000 0.944 329 Q CB 0.560 29.258 28.738 -0.066 0.000 1.100 329 Q HN 0.423 nan 8.270 nan 0.000 0.509 330 E N 1.674 121.848 120.200 -0.042 0.000 2.319 330 E HA 0.161 4.510 4.350 -0.000 0.000 0.268 330 E C 0.364 176.947 176.600 -0.029 0.000 1.050 330 E CA -0.011 56.361 56.400 -0.045 0.000 0.878 330 E CB 1.088 30.753 29.700 -0.059 0.000 1.066 330 E HN 0.113 nan 8.360 nan 0.000 0.406 331 T N -2.946 111.590 114.554 -0.030 0.000 2.862 331 T HA 0.503 4.852 4.350 -0.000 0.000 0.276 331 T C 0.950 175.636 174.700 -0.022 0.000 0.974 331 T CA -0.121 61.965 62.100 -0.023 0.000 0.966 331 T CB 1.130 69.985 68.868 -0.022 0.000 1.072 331 T HN 0.634 nan 8.240 nan 0.000 0.538 332 G N -0.214 108.576 108.800 -0.017 0.000 2.198 332 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.257 332 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.257 332 G C 0.319 175.216 174.900 -0.005 0.000 1.042 332 G CA 0.168 45.260 45.100 -0.012 0.000 0.791 332 G HN 2.060 nan 8.290 nan 0.000 0.502 333 C N -3.724 115.576 119.300 -0.001 0.000 3.292 333 C HA 0.789 5.249 4.460 -0.000 0.000 0.338 333 C C 0.859 175.846 174.990 -0.005 0.000 1.323 333 C CA -0.429 58.603 59.018 0.023 0.000 1.232 333 C CB 1.692 29.455 27.740 0.038 0.000 1.517 333 C HN 0.106 nan 8.230 nan 0.000 0.470 334 E N -0.123 120.076 120.200 -0.002 0.000 2.140 334 E HA 0.160 4.510 4.350 -0.000 0.000 0.191 334 E C -0.398 175.944 176.600 -0.431 0.000 0.973 334 E CA 1.419 57.681 56.400 -0.229 0.000 0.829 334 E CB 0.091 29.634 29.700 -0.262 0.000 0.781 334 E HN 0.784 nan 8.360 nan 0.000 0.466 335 Y N -0.793 119.621 120.300 0.191 0.000 2.581 335 Y HA 0.402 4.952 4.550 -0.001 0.000 0.345 335 Y C -0.000 176.067 175.900 0.279 0.000 1.036 335 Y CA -1.088 57.151 58.100 0.231 0.000 1.042 335 Y CB 2.068 40.681 38.460 0.256 0.000 1.289 335 Y HN -0.227 nan 8.280 nan 0.000 0.471 336 S N 0.832 116.769 115.700 0.395 0.000 2.537 336 S HA 0.815 5.285 4.470 -0.000 0.000 0.270 336 S C -1.648 173.040 174.600 0.147 0.000 1.142 336 S CA -0.772 57.557 58.200 0.215 0.000 0.870 336 S CB 1.381 64.599 63.200 0.030 0.000 1.112 336 S HN 0.570 nan 8.310 nan 0.000 0.466 337 I N 2.359 122.944 120.570 0.025 0.000 2.447 337 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 337 I C -0.369 175.454 176.117 -0.490 0.000 1.023 337 I CA -0.462 60.697 61.300 -0.235 0.000 1.083 337 I CB 2.397 40.333 38.000 -0.108 0.000 1.245 337 I HN 0.927 nan 8.210 nan 0.000 0.434 338 T N 2.397 116.558 114.554 -0.656 0.000 2.841 338 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 338 T C -0.857 173.380 174.700 -0.771 0.000 1.000 338 T CA -0.568 61.186 62.100 -0.576 0.000 0.977 338 T CB 1.196 69.857 68.868 -0.345 0.000 0.979 338 T HN 0.136 nan 8.240 nan 0.000 0.446 339 F N 2.539 122.356 119.950 -0.221 0.000 2.402 339 F HA 0.494 5.021 4.527 -0.000 0.000 0.355 339 F C 0.426 175.999 175.800 -0.379 0.000 1.123 339 F CA -1.153 56.636 58.000 -0.351 0.000 1.021 339 F CB 1.381 40.255 39.000 -0.210 0.000 1.160 339 F HN 0.667 nan 8.300 nan 0.000 0.451 340 N N 3.113 121.600 118.700 -0.354 0.000 2.424 340 N HA 0.467 5.206 4.740 -0.000 0.000 0.271 340 N C -1.507 173.701 175.510 -0.503 0.000 0.985 340 N CA -0.281 52.567 53.050 -0.336 0.000 0.921 340 N CB 0.574 38.898 38.487 -0.272 0.000 1.149 340 N HN 0.267 nan 8.380 nan 0.000 0.492 341 F N 2.077 121.756 119.950 -0.451 0.000 2.420 341 F HA 0.477 5.004 4.527 -0.000 0.000 0.342 341 F C 0.689 176.327 175.800 -0.269 0.000 1.113 341 F CA -0.331 57.427 58.000 -0.404 0.000 1.059 341 F CB 1.473 39.983 39.000 -0.817 0.000 1.128 341 F HN 0.456 nan 8.300 nan 0.000 0.475 342 S N 2.445 118.247 115.700 0.170 0.000 2.579 342 S HA 0.820 5.290 4.470 -0.000 0.000 0.272 342 S C -1.685 173.141 174.600 0.378 0.000 1.141 342 S CA -0.949 57.293 58.200 0.070 0.000 0.843 342 S CB 1.678 64.811 63.200 -0.112 0.000 1.122 342 S HN 0.736 nan 8.310 nan 0.000 0.468 343 W N 0.034 121.404 121.300 0.118 0.000 3.167 343 W HA 0.713 5.373 4.660 -0.001 0.000 0.324 343 W C 0.169 176.708 176.519 0.033 0.000 1.230 343 W CA -0.337 57.081 57.345 0.122 0.000 1.184 343 W CB 0.913 30.557 29.460 0.307 0.000 1.414 343 W HN 0.754 nan 8.180 nan 0.000 0.551 344 S N -0.370 115.406 115.700 0.128 0.000 2.505 344 S HA 0.255 4.725 4.470 -0.000 0.000 0.216 344 S C 0.316 174.897 174.600 -0.032 0.000 1.018 344 S CA -0.335 57.862 58.200 -0.005 0.000 0.911 344 S CB -0.095 63.097 63.200 -0.014 0.000 0.818 344 S HN 0.443 nan 8.310 nan 0.000 0.497 345 K N 2.031 122.376 120.400 -0.092 0.000 2.202 345 K HA 0.297 4.617 4.320 -0.000 0.000 0.264 345 K C -0.640 175.773 176.600 -0.312 0.000 1.010 345 K CA 0.027 56.123 56.287 -0.319 0.000 0.940 345 K CB 0.321 32.440 32.500 -0.635 0.000 0.983 345 K HN 0.006 nan 8.250 nan 0.000 0.475 346 T N 3.045 117.467 114.554 -0.220 0.000 3.176 346 T HA 0.138 4.488 4.350 -0.000 0.000 0.301 346 T C -0.657 174.012 174.700 -0.052 0.000 1.115 346 T CA -0.256 61.804 62.100 -0.067 0.000 1.027 346 T CB -0.536 68.325 68.868 -0.012 0.000 1.063 346 T HN 0.206 nan 8.240 nan 0.000 0.669 347 Y N 1.998 122.392 120.300 0.157 0.000 2.359 347 Y HA 0.303 4.852 4.550 -0.000 0.000 0.330 347 Y C 0.955 176.888 175.900 0.055 0.000 1.143 347 Y CA -1.254 56.883 58.100 0.061 0.000 1.318 347 Y CB 0.584 39.023 38.460 -0.036 0.000 1.234 347 Y HN 0.490 nan 8.280 nan 0.000 0.522 348 E N 3.683 124.006 120.200 0.205 0.000 2.207 348 E HA 0.256 4.606 4.350 -0.000 0.000 0.250 348 E C -0.942 175.694 176.600 0.059 0.000 0.890 348 E CA -0.425 56.041 56.400 0.110 0.000 0.749 348 E CB 0.014 29.762 29.700 0.081 0.000 1.193 348 E HN 0.659 nan 8.360 nan 0.000 0.423 349 N N 2.003 120.724 118.700 0.035 0.000 2.746 349 N HA -0.130 4.609 4.740 -0.000 0.000 0.250 349 N C -1.371 174.101 175.510 -0.064 0.000 1.055 349 N CA 0.659 53.700 53.050 -0.016 0.000 0.699 349 N CB -1.146 37.333 38.487 -0.013 0.000 0.919 349 N HN 0.182 nan 8.380 nan 0.000 0.548 350 V N 0.440 120.295 119.914 -0.097 0.000 2.357 350 V HA 0.199 4.318 4.120 -0.000 0.000 0.284 350 V C 0.823 176.774 176.094 -0.239 0.000 1.018 350 V CA -0.808 61.369 62.300 -0.205 0.000 0.841 350 V CB 1.938 33.547 31.823 -0.355 0.000 0.991 350 V HN 0.241 nan 8.190 nan 0.000 0.437 351 E N 3.631 123.681 120.200 -0.251 0.000 2.376 351 E HA 0.060 4.410 4.350 -0.000 0.000 0.266 351 E C -0.881 175.579 176.600 -0.234 0.000 1.009 351 E CA -0.312 55.922 56.400 -0.277 0.000 0.902 351 E CB 0.516 30.064 29.700 -0.253 0.000 0.972 351 E HN 0.567 nan 8.360 nan 0.000 0.439 352 F N 4.990 124.785 119.950 -0.259 0.000 2.515 352 F HA 0.139 4.666 4.527 -0.001 0.000 0.353 352 F C -0.526 175.188 175.800 -0.143 0.000 1.213 352 F CA -0.302 57.568 58.000 -0.217 0.000 1.194 352 F CB 0.131 39.024 39.000 -0.179 0.000 1.488 352 F HN 0.397 nan 8.300 nan 0.000 0.619 353 E N 1.603 121.682 120.200 -0.201 0.000 2.308 353 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 353 E C -0.883 175.596 176.600 -0.200 0.000 0.890 353 E CA -0.977 55.358 56.400 -0.108 0.000 0.754 353 E CB 1.451 31.127 29.700 -0.040 0.000 1.207 353 E HN 0.210 nan 8.360 nan 0.000 0.426 354 T N -0.301 114.180 114.554 -0.121 0.000 2.932 354 T HA 0.674 5.024 4.350 -0.000 0.000 0.289 354 T C 0.496 175.196 174.700 -0.000 0.000 1.039 354 T CA -0.270 61.768 62.100 -0.103 0.000 1.024 354 T CB 1.228 70.072 68.868 -0.041 0.000 1.090 354 T HN 0.726 nan 8.240 nan 0.000 0.496 355 T N 0.528 115.108 114.554 0.044 0.000 2.701 355 T HA 0.417 4.766 4.350 -0.000 0.000 0.303 355 T C 0.328 175.115 174.700 0.145 0.000 1.030 355 T CA -0.698 61.465 62.100 0.104 0.000 1.010 355 T CB 0.058 69.023 68.868 0.163 0.000 1.007 355 T HN 0.655 nan 8.240 nan 0.000 0.532 356 S N 0.458 116.257 115.700 0.166 0.000 2.565 356 S HA 0.646 5.116 4.470 -0.000 0.000 0.290 356 S C -1.103 173.680 174.600 0.306 0.000 1.150 356 S CA -0.650 57.670 58.200 0.200 0.000 1.058 356 S CB 0.555 63.840 63.200 0.142 0.000 1.032 356 S HN 0.619 nan 8.310 nan 0.000 0.510 357 F N 1.628 121.671 119.950 0.154 0.000 2.540 357 F HA 0.557 5.083 4.527 -0.000 0.000 0.317 357 F C -0.347 175.592 175.800 0.232 0.000 1.104 357 F CA -0.402 57.714 58.000 0.194 0.000 0.913 357 F CB 1.591 40.715 39.000 0.208 0.000 1.170 357 F HN 0.433 nan 8.300 nan 0.000 0.450 358 T N 6.984 121.219 114.554 -0.532 0.000 2.855 358 T HA 0.702 5.052 4.350 -0.000 0.000 0.281 358 T C -1.088 173.182 174.700 -0.716 0.000 1.007 358 T CA -0.187 61.622 62.100 -0.486 0.000 1.009 358 T CB 1.033 69.765 68.868 -0.227 0.000 0.983 358 T HN 0.479 nan 8.240 nan 0.000 0.455 359 F N -0.478 119.220 119.950 -0.420 0.000 2.754 359 F HA 0.876 5.402 4.527 -0.000 0.000 0.320 359 F C -0.432 175.372 175.800 0.007 0.000 1.156 359 F CA -1.300 56.592 58.000 -0.180 0.000 0.950 359 F CB 1.037 40.035 39.000 -0.003 0.000 1.388 359 F HN 0.564 nan 8.300 nan 0.000 0.485 360 S N -0.094 115.751 115.700 0.242 0.000 2.661 360 S HA 0.893 5.363 4.470 -0.000 0.000 0.285 360 S C -1.643 173.153 174.600 0.327 0.000 1.138 360 S CA -0.559 57.691 58.200 0.084 0.000 0.855 360 S CB 2.209 65.390 63.200 -0.031 0.000 1.136 360 S HN 1.517 nan 8.310 nan 0.000 0.484 361 Y N -1.386 118.950 120.300 0.060 0.000 2.609 361 Y HA 0.737 5.286 4.550 -0.000 0.000 0.336 361 Y C -1.213 174.679 175.900 -0.013 0.000 1.129 361 Y CA -1.627 56.452 58.100 -0.036 0.000 1.040 361 Y CB 0.528 38.660 38.460 -0.548 0.000 1.310 361 Y HN 0.683 nan 8.280 nan 0.000 0.460 362 I N 3.023 123.756 120.570 0.271 0.000 2.496 362 I HA 0.477 4.646 4.170 -0.000 0.000 0.285 362 I C 0.482 176.670 176.117 0.118 0.000 1.080 362 I CA -0.380 60.970 61.300 0.083 0.000 1.404 362 I CB 0.970 38.953 38.000 -0.028 0.000 1.403 362 I HN 0.834 nan 8.210 nan 0.000 0.539 363 A N 4.867 127.669 122.820 -0.030 0.000 2.340 363 A HA 0.204 4.524 4.320 -0.000 0.000 0.268 363 A C 0.878 178.456 177.584 -0.010 0.000 1.100 363 A CA -0.431 51.586 52.037 -0.034 0.000 0.803 363 A CB 1.019 19.919 19.000 -0.167 0.000 1.043 363 A HN 0.770 nan 8.150 nan 0.000 0.488 364 Q N 0.813 120.619 119.800 0.009 0.000 2.084 364 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 364 Q C 0.384 176.387 176.000 0.005 0.000 0.978 364 Q CA 2.302 58.123 55.803 0.030 0.000 0.844 364 Q CB 0.036 28.787 28.738 0.022 0.000 0.898 364 Q HN 0.839 nan 8.270 nan 0.000 0.426 365 E N 0.000 120.183 120.200 -0.029 0.000 2.725 365 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 365 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 365 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440