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_A DATA FIRST_RESID 181 DATA SEQUENCE YDTRTLWTTP DTSPNCTIAQ DKDSKLTLVL TKCGSQILAN VSLIVVAGKY DATA SEQUENCE HIINNKTNPK IKSFTIKLLF NKNGVLLDNS NLGKAYWNFR SGNSNVSTAY DATA SEQUENCE EKAIGFMPNL VAYPKPSNSK KYARDIVYGT IYLGGKPDQP AVIKTTFNQE DATA SEQUENCE TGCEYSITFN FSWSKTYENV EFETTSFTFS YIAQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 181 Y HA 0.000 nan 4.550 nan 0.000 0.201 181 Y C 0.000 175.892 175.900 -0.014 0.000 1.272 181 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 181 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 182 D N 0.569 121.034 120.400 0.108 0.000 4.583 182 D HA -0.350 4.290 4.640 -0.001 0.000 0.265 182 D C 1.193 177.480 176.300 -0.022 0.000 0.609 182 D CA 3.565 57.570 54.000 0.008 0.000 1.649 182 D CB -1.183 39.598 40.800 -0.031 0.000 0.984 182 D HN 0.508 nan 8.370 nan 0.000 0.385 183 T N -0.476 114.082 114.554 0.006 0.000 3.475 183 T HA 0.298 4.648 4.350 -0.001 0.000 0.310 183 T C -0.046 174.684 174.700 0.051 0.000 0.963 183 T CA -0.300 61.797 62.100 -0.005 0.000 0.985 183 T CB 0.017 68.867 68.868 -0.030 0.000 1.198 183 T HN 0.192 nan 8.240 nan 0.000 0.508 184 R N 0.583 121.189 120.500 0.178 0.000 2.580 184 R HA 0.616 4.956 4.340 -0.001 0.000 0.267 184 R C -0.420 176.055 176.300 0.292 0.000 1.125 184 R CA -0.358 55.866 56.100 0.206 0.000 1.188 184 R CB 0.697 31.118 30.300 0.201 0.000 1.155 184 R HN 0.123 nan 8.270 nan 0.000 0.586 185 T N 1.694 116.294 114.554 0.077 0.000 2.812 185 T HA 0.310 4.659 4.350 -0.001 0.000 0.282 185 T C -1.195 173.300 174.700 -0.342 0.000 0.990 185 T CA -0.579 61.466 62.100 -0.092 0.000 0.960 185 T CB 1.092 69.789 68.868 -0.285 0.000 0.948 185 T HN 0.093 nan 8.240 nan 0.000 0.438 186 L N 6.224 127.109 121.223 -0.564 0.000 2.295 186 L HA 0.849 5.188 4.340 -0.001 0.000 0.285 186 L C -1.184 175.371 176.870 -0.525 0.000 1.035 186 L CA -0.226 54.010 54.840 -1.007 0.000 0.806 186 L CB 0.529 41.661 42.059 -1.545 0.000 1.214 186 L HN 0.774 nan 8.230 nan 0.000 0.426 187 W N 2.713 123.583 121.300 -0.716 0.000 2.961 187 W HA 0.489 5.149 4.660 -0.001 0.000 0.368 187 W C -0.167 176.387 176.519 0.059 0.000 1.213 187 W CA -0.509 56.722 57.345 -0.190 0.000 1.173 187 W CB 0.264 29.710 29.460 -0.023 0.000 1.487 187 W HN 0.486 nan 8.180 nan 0.000 0.585 188 T N -1.375 113.393 114.554 0.357 0.000 3.086 188 T HA 0.300 4.649 4.350 -0.001 0.000 0.250 188 T C 0.769 175.367 174.700 -0.169 0.000 1.074 188 T CA 0.807 63.060 62.100 0.254 0.000 0.988 188 T CB -1.057 67.955 68.868 0.240 0.000 0.988 188 T HN 1.628 nan 8.240 nan 0.000 0.530 189 T N 0.216 114.242 114.554 -0.881 0.000 0.541 189 T HA -0.094 4.255 4.350 -0.001 0.000 0.774 189 T C -2.604 171.580 174.700 -0.860 0.000 0.992 189 T CA 0.010 61.350 62.100 -1.267 0.000 4.077 189 T CB -1.273 67.308 68.868 -0.478 0.000 2.303 189 T HN 0.232 nan 8.240 nan 0.000 0.398 190 P HA 0.221 nan 4.420 nan 0.000 0.258 190 P C 0.216 177.375 177.300 -0.234 0.000 1.416 190 P CA 0.419 63.272 63.100 -0.411 0.000 0.927 190 P CB -0.317 31.189 31.700 -0.322 0.000 1.444 191 D N 0.096 120.352 120.400 -0.241 0.000 2.393 191 D HA 0.031 4.670 4.640 -0.001 0.000 0.246 191 D C 0.768 176.985 176.300 -0.138 0.000 1.275 191 D CA 0.012 53.913 54.000 -0.165 0.000 0.979 191 D CB -0.354 40.340 40.800 -0.177 0.000 1.101 191 D HN -0.103 nan 8.370 nan 0.000 0.505 192 T N -3.772 110.716 114.554 -0.111 0.000 3.243 192 T HA 0.219 4.568 4.350 -0.001 0.000 0.264 192 T C 0.437 175.076 174.700 -0.102 0.000 1.000 192 T CA -0.622 61.423 62.100 -0.091 0.000 0.901 192 T CB -0.655 68.174 68.868 -0.066 0.000 1.083 192 T HN 0.348 nan 8.240 nan 0.000 0.559 193 S N 3.047 118.667 115.700 -0.134 0.000 2.474 193 S HA 0.394 4.863 4.470 -0.001 0.000 0.276 193 S C -2.591 171.933 174.600 -0.126 0.000 1.227 193 S CA -1.434 56.681 58.200 -0.142 0.000 1.050 193 S CB 0.075 63.153 63.200 -0.202 0.000 0.939 193 S HN 0.160 nan 8.310 nan 0.000 0.490 194 P HA 0.107 nan 4.420 nan 0.000 0.262 194 P C -0.260 177.001 177.300 -0.064 0.000 1.182 194 P CA 0.198 63.249 63.100 -0.082 0.000 0.761 194 P CB 0.222 31.873 31.700 -0.082 0.000 0.795 195 N N 1.177 119.851 118.700 -0.042 0.000 2.184 195 N HA 0.129 4.868 4.740 -0.001 0.000 0.234 195 N C -0.993 174.517 175.510 0.001 0.000 1.282 195 N CA -0.240 52.808 53.050 -0.004 0.000 0.877 195 N CB -0.314 38.186 38.487 0.022 0.000 1.184 195 N HN 0.290 nan 8.380 nan 0.000 0.510 196 C N 0.078 119.365 119.300 -0.022 0.000 3.082 196 C HA 0.752 5.211 4.460 -0.001 0.000 0.324 196 C C -1.355 173.610 174.990 -0.042 0.000 1.210 196 C CA -0.096 58.907 59.018 -0.026 0.000 1.366 196 C CB 1.104 28.830 27.740 -0.023 0.000 1.756 196 C HN 0.369 nan 8.230 nan 0.000 0.485 197 T N 5.658 120.190 114.554 -0.036 0.000 2.934 197 T HA 0.399 4.748 4.350 -0.001 0.000 0.328 197 T C 0.758 175.436 174.700 -0.037 0.000 1.068 197 T CA -0.184 61.893 62.100 -0.039 0.000 1.018 197 T CB 0.841 69.693 68.868 -0.027 0.000 1.009 197 T HN 0.572 nan 8.240 nan 0.000 0.471 198 I N 1.217 121.749 120.570 -0.063 0.000 2.522 198 I HA 0.193 4.363 4.170 -0.001 0.000 0.240 198 I C 2.331 178.452 176.117 0.008 0.000 1.078 198 I CA 0.530 61.792 61.300 -0.064 0.000 1.422 198 I CB -0.056 37.796 38.000 -0.245 0.000 1.188 198 I HN 0.640 nan 8.210 nan 0.000 0.442 199 A N -0.431 122.399 122.820 0.017 0.000 2.026 199 A HA 0.221 4.541 4.320 -0.001 0.000 0.201 199 A C 0.719 178.296 177.584 -0.012 0.000 1.318 199 A CA 0.080 52.139 52.037 0.036 0.000 0.857 199 A CB 0.164 19.179 19.000 0.026 0.000 0.939 199 A HN 0.477 nan 8.150 nan 0.000 0.476 200 Q N -0.542 119.239 119.800 -0.032 0.000 2.553 200 Q HA 0.471 4.810 4.340 -0.001 0.000 0.293 200 Q C -1.730 174.245 176.000 -0.041 0.000 1.038 200 Q CA -0.823 54.959 55.803 -0.036 0.000 0.777 200 Q CB 0.780 29.491 28.738 -0.045 0.000 1.487 200 Q HN 0.037 nan 8.270 nan 0.000 0.426 201 D N 1.491 121.870 120.400 -0.035 0.000 2.472 201 D HA -0.027 4.612 4.640 -0.001 0.000 0.248 201 D C -0.335 175.939 176.300 -0.043 0.000 1.174 201 D CA 0.590 54.570 54.000 -0.033 0.000 0.883 201 D CB 0.391 41.175 40.800 -0.025 0.000 1.149 201 D HN 0.503 nan 8.370 nan 0.000 0.488 202 K N 2.920 123.295 120.400 -0.042 0.000 3.096 202 K HA -0.194 4.126 4.320 -0.001 0.000 0.266 202 K C 0.036 176.591 176.600 -0.075 0.000 1.043 202 K CA 0.977 57.234 56.287 -0.051 0.000 0.758 202 K CB -1.574 30.901 32.500 -0.042 0.000 1.260 202 K HN 0.750 nan 8.250 nan 0.000 0.481 203 D N -0.559 119.790 120.400 -0.085 0.000 2.349 203 D HA -0.025 4.615 4.640 -0.001 0.000 0.224 203 D C 0.342 176.561 176.300 -0.135 0.000 1.029 203 D CA 0.455 54.386 54.000 -0.115 0.000 0.879 203 D CB 0.175 40.909 40.800 -0.110 0.000 0.906 203 D HN 0.304 nan 8.370 nan 0.000 0.528 204 S N -1.660 113.972 115.700 -0.112 0.000 2.550 204 S HA 0.524 4.993 4.470 -0.001 0.000 0.270 204 S C -1.068 173.485 174.600 -0.078 0.000 1.145 204 S CA -1.256 56.879 58.200 -0.108 0.000 0.852 204 S CB 2.282 65.402 63.200 -0.134 0.000 1.119 204 S HN 0.005 nan 8.310 nan 0.000 0.465 205 K N 1.502 121.861 120.400 -0.068 0.000 2.334 205 K HA 0.578 4.898 4.320 -0.001 0.000 0.265 205 K C -1.325 175.256 176.600 -0.032 0.000 1.039 205 K CA -0.866 55.390 56.287 -0.052 0.000 0.920 205 K CB 0.609 33.074 32.500 -0.059 0.000 1.160 205 K HN 0.683 nan 8.250 nan 0.000 0.451 206 L N 4.261 125.474 121.223 -0.016 0.000 2.278 206 L HA 0.427 4.766 4.340 -0.001 0.000 0.287 206 L C -0.866 176.018 176.870 0.024 0.000 1.072 206 L CA 0.493 55.334 54.840 0.002 0.000 0.819 206 L CB 1.013 43.079 42.059 0.012 0.000 1.176 206 L HN 0.688 nan 8.230 nan 0.000 0.435 207 T N 6.822 121.394 114.554 0.030 0.000 2.743 207 T HA 0.557 4.906 4.350 -0.001 0.000 0.292 207 T C -0.804 173.963 174.700 0.111 0.000 0.972 207 T CA -0.172 61.959 62.100 0.051 0.000 0.967 207 T CB 0.678 69.560 68.868 0.024 0.000 0.926 207 T HN 0.447 nan 8.240 nan 0.000 0.459 208 L N 5.007 126.354 121.223 0.207 0.000 2.438 208 L HA 0.726 5.066 4.340 -0.001 0.000 0.270 208 L C -1.425 175.717 176.870 0.453 0.000 0.972 208 L CA -0.630 54.398 54.840 0.315 0.000 0.831 208 L CB 1.928 44.195 42.059 0.346 0.000 1.273 208 L HN 0.421 nan 8.230 nan 0.000 0.405 209 V N 6.430 126.567 119.914 0.372 0.000 2.409 209 V HA 0.474 4.593 4.120 -0.001 0.000 0.290 209 V C -0.449 175.802 176.094 0.262 0.000 1.017 209 V CA -0.465 62.053 62.300 0.363 0.000 0.841 209 V CB 1.611 33.635 31.823 0.334 0.000 1.003 209 V HN 0.591 nan 8.190 nan 0.000 0.426 210 L N 4.366 125.752 121.223 0.273 0.000 2.280 210 L HA 0.630 4.969 4.340 -0.001 0.000 0.287 210 L C 0.028 177.036 176.870 0.229 0.000 1.023 210 L CA -0.097 54.894 54.840 0.252 0.000 0.819 210 L CB 1.770 44.078 42.059 0.415 0.000 1.212 210 L HN 0.533 nan 8.230 nan 0.000 0.420 211 T N 2.582 117.206 114.554 0.118 0.000 2.807 211 T HA 0.249 4.598 4.350 -0.001 0.000 0.279 211 T C -0.287 174.390 174.700 -0.040 0.000 0.993 211 T CA -0.615 61.542 62.100 0.094 0.000 0.970 211 T CB 1.902 70.774 68.868 0.006 0.000 0.950 211 T HN 0.379 nan 8.240 nan 0.000 0.441 212 K N 2.086 122.434 120.400 -0.086 0.000 2.276 212 K HA 0.392 4.712 4.320 -0.001 0.000 0.285 212 K C -0.901 175.572 176.600 -0.211 0.000 1.062 212 K CA -0.529 55.540 56.287 -0.363 0.000 0.918 212 K CB 0.201 32.282 32.500 -0.698 0.000 1.055 212 K HN 0.650 nan 8.250 nan 0.000 0.477 213 C N 4.910 124.077 119.300 -0.222 0.000 2.955 213 C HA 0.464 4.923 4.460 -0.001 0.000 0.262 213 C C 0.922 175.814 174.990 -0.163 0.000 1.279 213 C CA -0.453 58.471 59.018 -0.157 0.000 1.615 213 C CB -0.841 26.819 27.740 -0.133 0.000 1.755 213 C HN 1.209 nan 8.230 nan 0.000 0.452 214 G N 2.552 111.257 108.800 -0.158 0.000 2.591 214 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.298 214 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.298 214 G C 1.290 176.081 174.900 -0.182 0.000 1.195 214 G CA 0.710 45.726 45.100 -0.141 0.000 0.989 214 G HN 0.891 nan 8.290 nan 0.000 0.551 215 S N 0.671 116.281 115.700 -0.149 0.000 2.607 215 S HA 0.212 4.682 4.470 -0.001 0.000 0.224 215 S C 0.902 175.389 174.600 -0.188 0.000 0.969 215 S CA 1.767 59.874 58.200 -0.155 0.000 0.927 215 S CB -0.262 62.872 63.200 -0.109 0.000 0.772 215 S HN 0.557 nan 8.310 nan 0.000 0.533 216 Q N 0.718 120.387 119.800 -0.217 0.000 2.375 216 Q HA 0.472 4.811 4.340 -0.001 0.000 0.271 216 Q C -1.306 174.464 176.000 -0.383 0.000 1.074 216 Q CA -0.847 54.792 55.803 -0.274 0.000 0.808 216 Q CB 1.701 30.324 28.738 -0.191 0.000 1.327 216 Q HN 0.252 nan 8.270 nan 0.000 0.441 217 I N 2.902 123.117 120.570 -0.593 0.000 2.321 217 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 217 I C -0.371 175.442 176.117 -0.506 0.000 0.998 217 I CA -0.715 60.198 61.300 -0.646 0.000 1.227 217 I CB 0.753 38.136 38.000 -1.028 0.000 1.368 217 I HN 0.480 nan 8.210 nan 0.000 0.466 218 L N 7.064 128.104 121.223 -0.305 0.000 2.278 218 L HA 0.601 4.941 4.340 -0.001 0.000 0.287 218 L C 0.174 176.901 176.870 -0.238 0.000 1.072 218 L CA 0.051 54.747 54.840 -0.239 0.000 0.819 218 L CB 0.639 42.606 42.059 -0.154 0.000 1.176 218 L HN 0.712 nan 8.230 nan 0.000 0.435 219 A N 5.350 127.926 122.820 -0.406 0.000 2.330 219 A HA 0.608 4.927 4.320 -0.001 0.000 0.327 219 A C -0.659 176.667 177.584 -0.430 0.000 1.155 219 A CA -0.701 51.048 52.037 -0.479 0.000 0.803 219 A CB 0.664 19.051 19.000 -1.022 0.000 1.208 219 A HN 0.763 nan 8.150 nan 0.000 0.477 220 N N 1.601 120.227 118.700 -0.124 0.000 2.352 220 N HA 0.527 5.266 4.740 -0.001 0.000 0.291 220 N C -2.192 173.394 175.510 0.127 0.000 1.040 220 N CA -0.145 52.904 53.050 -0.002 0.000 0.864 220 N CB 2.060 40.570 38.487 0.038 0.000 1.440 220 N HN 0.502 nan 8.380 nan 0.000 0.483 221 V N 2.308 122.338 119.914 0.194 0.000 2.841 221 V HA 0.755 4.874 4.120 -0.001 0.000 0.310 221 V C -0.907 175.299 176.094 0.188 0.000 1.090 221 V CA -0.227 62.184 62.300 0.185 0.000 0.930 221 V CB 2.033 33.960 31.823 0.173 0.000 1.014 221 V HN 0.902 nan 8.190 nan 0.000 0.425 222 S N 5.800 121.580 115.700 0.133 0.000 2.625 222 S HA 0.874 5.344 4.470 -0.001 0.000 0.271 222 S C -1.679 172.986 174.600 0.108 0.000 1.161 222 S CA -0.779 57.509 58.200 0.147 0.000 0.820 222 S CB 1.883 65.153 63.200 0.115 0.000 1.137 222 S HN 1.283 nan 8.310 nan 0.000 0.470 223 L N 0.796 122.083 121.223 0.105 0.000 2.431 223 L HA 0.738 5.077 4.340 -0.001 0.000 0.266 223 L C -1.872 175.021 176.870 0.038 0.000 0.978 223 L CA -0.650 54.211 54.840 0.034 0.000 0.822 223 L CB 1.638 43.644 42.059 -0.089 0.000 1.310 223 L HN 0.881 nan 8.230 nan 0.000 0.409 224 I N 5.356 125.932 120.570 0.010 0.000 2.382 224 I HA 0.434 4.604 4.170 -0.001 0.000 0.286 224 I C -0.739 175.374 176.117 -0.006 0.000 1.002 224 I CA -0.843 60.466 61.300 0.015 0.000 1.135 224 I CB 1.884 39.877 38.000 -0.011 0.000 1.288 224 I HN 0.234 nan 8.210 nan 0.000 0.448 225 V N 6.967 126.906 119.914 0.041 0.000 2.407 225 V HA 0.118 4.237 4.120 -0.001 0.000 0.278 225 V C 0.875 176.936 176.094 -0.056 0.000 1.037 225 V CA -0.376 61.907 62.300 -0.028 0.000 0.900 225 V CB 1.453 33.259 31.823 -0.030 0.000 0.983 225 V HN 0.694 nan 8.190 nan 0.000 0.459 226 V N 1.553 121.324 119.914 -0.238 0.000 3.621 226 V HA 0.794 4.913 4.120 -0.001 0.000 0.263 226 V C 0.560 176.151 176.094 -0.838 0.000 1.272 226 V CA 0.773 62.790 62.300 -0.471 0.000 1.080 226 V CB 0.139 31.811 31.823 -0.252 0.000 0.816 226 V HN 0.961 nan 8.190 nan 0.000 0.451 227 A N -1.273 121.233 122.820 -0.524 0.000 2.599 227 A HA 0.832 5.151 4.320 -0.001 0.000 0.290 227 A C 0.282 177.793 177.584 -0.121 0.000 1.101 227 A CA 0.114 51.958 52.037 -0.322 0.000 0.674 227 A CB 0.668 19.547 19.000 -0.202 0.000 1.277 227 A HN 1.989 nan 8.150 nan 0.000 0.419 228 G N 0.300 109.068 108.800 -0.053 0.000 2.642 228 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.231 228 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.231 228 G C 0.850 175.704 174.900 -0.077 0.000 1.338 228 G CA 0.807 45.870 45.100 -0.061 0.000 0.883 228 G HN 1.437 nan 8.290 nan 0.000 0.570 229 K N -1.121 119.165 120.400 -0.190 0.000 2.103 229 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 229 K C 1.782 178.103 176.600 -0.466 0.000 1.048 229 K CA 2.351 58.412 56.287 -0.377 0.000 0.930 229 K CB -0.222 31.916 32.500 -0.604 0.000 0.716 229 K HN 0.513 nan 8.250 nan 0.000 0.444 230 Y N -0.865 119.357 120.300 -0.131 0.000 2.524 230 Y HA 0.076 4.626 4.550 -0.001 0.000 0.266 230 Y C 1.727 177.560 175.900 -0.112 0.000 1.180 230 Y CA -0.067 57.909 58.100 -0.207 0.000 1.244 230 Y CB -0.126 37.943 38.460 -0.652 0.000 1.125 230 Y HN 0.256 nan 8.280 nan 0.000 0.524 231 H N -0.207 118.833 119.070 -0.050 0.000 2.317 231 H HA 0.060 4.616 4.556 -0.001 0.000 0.304 231 H C -0.034 175.300 175.328 0.010 0.000 1.067 231 H CA 0.871 56.904 56.048 -0.025 0.000 1.352 231 H CB 0.430 30.164 29.762 -0.048 0.000 1.398 231 H HN -0.073 nan 8.280 nan 0.000 0.510 232 I N 3.147 123.623 120.570 -0.156 0.000 2.382 232 I HA 0.171 4.340 4.170 -0.001 0.000 0.285 232 I C -0.472 175.621 176.117 -0.040 0.000 1.007 232 I CA -0.699 60.483 61.300 -0.197 0.000 1.142 232 I CB 1.444 39.292 38.000 -0.253 0.000 1.289 232 I HN 0.163 nan 8.210 nan 0.000 0.453 233 I N 5.937 126.510 120.570 0.005 0.000 2.342 233 I HA 0.285 4.455 4.170 -0.001 0.000 0.291 233 I C 0.364 176.554 176.117 0.121 0.000 1.010 233 I CA -0.156 61.212 61.300 0.113 0.000 1.308 233 I CB 0.654 38.726 38.000 0.120 0.000 1.400 233 I HN 0.487 nan 8.210 nan 0.000 0.488 234 N N 5.541 124.328 118.700 0.144 0.000 2.577 234 N HA 0.238 4.977 4.740 -0.001 0.000 0.275 234 N C -0.073 175.530 175.510 0.154 0.000 1.091 234 N CA -0.273 52.854 53.050 0.128 0.000 0.843 234 N CB 0.606 39.134 38.487 0.068 0.000 1.295 234 N HN 0.451 nan 8.380 nan 0.000 0.530 235 N N 1.484 120.300 118.700 0.193 0.000 2.398 235 N HA 0.080 4.820 4.740 -0.001 0.000 0.188 235 N C 1.061 176.630 175.510 0.099 0.000 1.122 235 N CA 0.247 53.401 53.050 0.173 0.000 0.866 235 N CB 0.799 39.419 38.487 0.221 0.000 0.970 235 N HN 0.431 nan 8.380 nan 0.000 0.462 236 K N -0.076 120.373 120.400 0.082 0.000 2.067 236 K HA -0.026 4.294 4.320 -0.001 0.000 0.203 236 K C 2.131 178.757 176.600 0.044 0.000 1.048 236 K CA 1.521 57.840 56.287 0.053 0.000 0.954 236 K CB -0.052 32.476 32.500 0.046 0.000 0.737 236 K HN 0.278 nan 8.250 nan 0.000 0.444 237 T N -1.069 113.513 114.554 0.046 0.000 2.978 237 T HA -0.008 4.341 4.350 -0.001 0.000 0.262 237 T C 0.598 175.321 174.700 0.038 0.000 1.063 237 T CA 0.672 62.793 62.100 0.035 0.000 1.140 237 T CB -0.105 68.780 68.868 0.028 0.000 0.886 237 T HN 0.004 nan 8.240 nan 0.000 0.470 238 N N 1.850 120.585 118.700 0.058 0.000 2.765 238 N HA 0.334 5.074 4.740 -0.001 0.000 0.277 238 N C -2.454 173.105 175.510 0.081 0.000 1.750 238 N CA -1.570 51.516 53.050 0.060 0.000 0.827 238 N CB 1.692 40.216 38.487 0.062 0.000 1.200 238 N HN 0.176 nan 8.380 nan 0.000 0.494 239 P HA -0.175 nan 4.420 nan 0.000 0.223 239 P C 0.531 177.850 177.300 0.032 0.000 1.144 239 P CA 1.217 64.348 63.100 0.052 0.000 0.783 239 P CB 0.398 32.114 31.700 0.026 0.000 0.771 240 K N -0.800 119.616 120.400 0.027 0.000 2.379 240 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 240 K C 0.882 177.487 176.600 0.008 0.000 1.031 240 K CA 0.002 56.289 56.287 0.001 0.000 1.037 240 K CB 0.028 32.528 32.500 0.001 0.000 0.824 240 K HN 0.192 nan 8.250 nan 0.000 0.516 241 I N 2.654 123.269 120.570 0.075 0.000 2.357 241 I HA -0.018 4.151 4.170 -0.001 0.000 0.300 241 I C 0.602 176.777 176.117 0.097 0.000 1.159 241 I CA 0.348 61.747 61.300 0.165 0.000 1.339 241 I CB 0.249 38.395 38.000 0.244 0.000 1.458 241 I HN -0.038 nan 8.210 nan 0.000 0.577 242 K N 3.171 123.399 120.400 -0.287 0.000 2.521 242 K HA 0.233 4.553 4.320 -0.001 0.000 0.213 242 K C -0.014 175.765 176.600 -1.369 0.000 1.223 242 K CA 0.130 55.773 56.287 -1.073 0.000 1.013 242 K CB 0.929 33.062 32.500 -0.612 0.000 1.017 242 K HN 0.626 nan 8.250 nan 0.000 0.591 243 S N 0.031 115.346 115.700 -0.641 0.000 2.587 243 S HA 0.778 5.247 4.470 -0.001 0.000 0.269 243 S C -1.003 173.519 174.600 -0.129 0.000 1.154 243 S CA -1.005 56.958 58.200 -0.395 0.000 0.824 243 S CB 1.417 64.439 63.200 -0.297 0.000 1.118 243 S HN 0.127 nan 8.310 nan 0.000 0.462 244 F N -1.956 117.863 119.950 -0.219 0.000 2.741 244 F HA 0.868 5.394 4.527 -0.001 0.000 0.311 244 F C -1.270 174.468 175.800 -0.103 0.000 1.149 244 F CA -0.781 57.026 58.000 -0.322 0.000 0.930 244 F CB 1.188 39.633 39.000 -0.926 0.000 1.312 244 F HN 0.639 nan 8.300 nan 0.000 0.450 245 T N 2.386 117.047 114.554 0.178 0.000 2.886 245 T HA 0.713 5.062 4.350 -0.001 0.000 0.292 245 T C -1.060 173.759 174.700 0.198 0.000 1.012 245 T CA -0.446 61.732 62.100 0.130 0.000 0.982 245 T CB 1.768 70.652 68.868 0.025 0.000 1.018 245 T HN 0.647 nan 8.240 nan 0.000 0.451 246 I N 2.820 123.529 120.570 0.232 0.000 2.447 246 I HA 0.415 4.585 4.170 -0.001 0.000 0.287 246 I C -0.339 175.862 176.117 0.140 0.000 1.023 246 I CA -0.775 60.658 61.300 0.221 0.000 1.083 246 I CB 1.747 39.958 38.000 0.352 0.000 1.245 246 I HN 0.303 nan 8.210 nan 0.000 0.434 247 K N 6.582 127.005 120.400 0.038 0.000 2.292 247 K HA 0.650 4.969 4.320 -0.001 0.000 0.257 247 K C -1.449 175.088 176.600 -0.104 0.000 0.940 247 K CA -0.843 55.414 56.287 -0.051 0.000 0.811 247 K CB 2.321 34.782 32.500 -0.064 0.000 1.120 247 K HN 0.263 nan 8.250 nan 0.000 0.428 248 L N 4.297 125.419 121.223 -0.168 0.000 2.298 248 L HA 0.436 4.775 4.340 -0.001 0.000 0.284 248 L C -0.793 175.808 176.870 -0.449 0.000 1.013 248 L CA -0.238 54.386 54.840 -0.359 0.000 0.824 248 L CB 0.988 42.850 42.059 -0.329 0.000 1.221 248 L HN 0.410 nan 8.230 nan 0.000 0.418 249 L N 3.699 124.603 121.223 -0.531 0.000 2.317 249 L HA 0.633 4.972 4.340 -0.001 0.000 0.281 249 L C -0.890 175.687 176.870 -0.488 0.000 1.024 249 L CA -0.419 54.223 54.840 -0.330 0.000 0.810 249 L CB 1.238 43.205 42.059 -0.153 0.000 1.240 249 L HN 0.319 nan 8.230 nan 0.000 0.427 250 F N 0.814 120.851 119.950 0.145 0.000 2.563 250 F HA 0.413 4.939 4.527 -0.001 0.000 0.316 250 F C 0.344 176.282 175.800 0.231 0.000 1.076 250 F CA -0.980 57.154 58.000 0.222 0.000 0.921 250 F CB 1.575 40.765 39.000 0.316 0.000 1.209 250 F HN 0.538 nan 8.300 nan 0.000 0.462 251 N N 1.194 120.144 118.700 0.417 0.000 2.418 251 N HA 0.162 4.902 4.740 -0.001 0.000 0.283 251 N C 0.723 176.457 175.510 0.375 0.000 1.267 251 N CA -0.592 52.636 53.050 0.295 0.000 0.975 251 N CB 0.278 38.888 38.487 0.205 0.000 1.167 251 N HN 0.708 nan 8.380 nan 0.000 0.581 252 K N -1.119 119.439 120.400 0.264 0.000 2.211 252 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 252 K C 0.160 176.973 176.600 0.354 0.000 1.047 252 K CA 1.388 57.851 56.287 0.293 0.000 0.935 252 K CB -0.334 32.270 32.500 0.174 0.000 0.728 252 K HN 0.366 nan 8.250 nan 0.000 0.452 253 N N 0.427 119.310 118.700 0.306 0.000 2.336 253 N HA 0.055 4.794 4.740 -0.001 0.000 0.189 253 N C 0.616 176.330 175.510 0.339 0.000 1.113 253 N CA 0.895 54.121 53.050 0.293 0.000 0.858 253 N CB 1.011 39.648 38.487 0.249 0.000 0.970 253 N HN 0.566 nan 8.380 nan 0.000 0.471 254 G N 0.150 109.171 108.800 0.368 0.000 2.143 254 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 254 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 254 G C -0.053 175.252 174.900 0.676 0.000 0.991 254 G CA 0.152 45.453 45.100 0.335 0.000 0.689 254 G HN 0.188 nan 8.290 nan 0.000 0.522 255 V N 1.179 121.443 119.914 0.583 0.000 2.546 255 V HA 0.551 4.671 4.120 -0.001 0.000 0.284 255 V C 0.954 177.307 176.094 0.431 0.000 1.050 255 V CA -0.653 61.893 62.300 0.409 0.000 0.981 255 V CB 1.586 33.489 31.823 0.133 0.000 0.990 255 V HN 0.461 nan 8.190 nan 0.000 0.474 256 L N 6.293 127.731 121.223 0.358 0.000 2.416 256 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 256 L C -0.201 176.658 176.870 -0.019 0.000 1.161 256 L CA 0.632 55.504 54.840 0.052 0.000 0.845 256 L CB 0.272 42.349 42.059 0.030 0.000 1.119 256 L HN 0.477 nan 8.230 nan 0.000 0.464 257 L N 4.586 125.748 121.223 -0.101 0.000 2.350 257 L HA 0.203 4.543 4.340 -0.001 0.000 0.275 257 L C 1.056 177.884 176.870 -0.069 0.000 1.099 257 L CA -0.455 54.353 54.840 -0.055 0.000 0.808 257 L CB 0.901 42.933 42.059 -0.045 0.000 1.149 257 L HN 0.650 nan 8.230 nan 0.000 0.442 258 D N 1.451 121.830 120.400 -0.035 0.000 2.228 258 D HA -0.217 4.422 4.640 -0.001 0.000 0.203 258 D C 1.451 177.729 176.300 -0.037 0.000 0.988 258 D CA 1.758 55.740 54.000 -0.029 0.000 0.864 258 D CB 0.118 40.910 40.800 -0.014 0.000 0.928 258 D HN 0.739 nan 8.370 nan 0.000 0.469 259 N N -1.303 117.371 118.700 -0.044 0.000 2.370 259 N HA 0.034 4.773 4.740 -0.001 0.000 0.198 259 N C -0.173 175.299 175.510 -0.062 0.000 1.156 259 N CA -0.240 52.784 53.050 -0.043 0.000 0.839 259 N CB 0.524 38.992 38.487 -0.033 0.000 0.989 259 N HN -0.174 nan 8.380 nan 0.000 0.468 260 S N 0.425 116.068 115.700 -0.095 0.000 2.614 260 S HA 0.086 4.555 4.470 -0.001 0.000 0.265 260 S C 0.787 175.339 174.600 -0.081 0.000 1.303 260 S CA -0.679 57.448 58.200 -0.122 0.000 1.000 260 S CB 0.869 63.939 63.200 -0.217 0.000 0.935 260 S HN 0.343 nan 8.310 nan 0.000 0.551 261 N N 0.035 118.697 118.700 -0.063 0.000 2.244 261 N HA -0.006 4.734 4.740 -0.001 0.000 0.183 261 N C 0.160 175.648 175.510 -0.036 0.000 1.016 261 N CA 0.303 53.334 53.050 -0.032 0.000 0.866 261 N CB -0.171 38.318 38.487 0.003 0.000 0.980 261 N HN 0.387 nan 8.380 nan 0.000 0.430 262 L N 1.212 122.396 121.223 -0.065 0.000 2.360 262 L HA 0.359 4.698 4.340 -0.001 0.000 0.276 262 L C 0.621 177.461 176.870 -0.051 0.000 1.121 262 L CA -0.367 54.433 54.840 -0.067 0.000 0.845 262 L CB 0.254 42.221 42.059 -0.153 0.000 1.143 262 L HN 0.028 nan 8.230 nan 0.000 0.452 263 G N 3.794 112.599 108.800 0.008 0.000 2.441 263 G HA2 0.115 4.074 3.960 -0.001 0.000 0.243 263 G HA3 0.115 4.074 3.960 -0.001 0.000 0.243 263 G C 0.482 175.434 174.900 0.088 0.000 1.281 263 G CA -0.433 44.692 45.100 0.043 0.000 0.854 263 G HN 0.871 nan 8.290 nan 0.000 0.560 264 K N 1.708 122.153 120.400 0.075 0.000 2.211 264 K HA -0.052 4.268 4.320 -0.001 0.000 0.203 264 K C 2.791 179.473 176.600 0.137 0.000 1.050 264 K CA 0.977 57.332 56.287 0.113 0.000 0.945 264 K CB 0.014 32.543 32.500 0.049 0.000 0.732 264 K HN 0.514 nan 8.250 nan 0.000 0.451 265 A N 0.595 123.485 122.820 0.117 0.000 1.917 265 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 265 A C 1.162 178.706 177.584 -0.066 0.000 1.182 265 A CA 1.514 53.582 52.037 0.052 0.000 0.633 265 A CB -0.408 18.691 19.000 0.164 0.000 0.819 265 A HN 0.376 nan 8.150 nan 0.000 0.448 266 Y N -3.115 117.266 120.300 0.135 0.000 2.682 266 Y HA 0.197 4.747 4.550 -0.001 0.000 0.251 266 Y C 0.076 176.121 175.900 0.241 0.000 1.172 266 Y CA -0.919 57.264 58.100 0.140 0.000 1.186 266 Y CB 0.368 38.872 38.460 0.073 0.000 1.216 266 Y HN 0.526 nan 8.280 nan 0.000 0.540 267 W N 3.050 124.450 121.300 0.167 0.000 2.357 267 W HA 0.415 5.074 4.660 -0.001 0.000 0.317 267 W C -1.011 175.639 176.519 0.218 0.000 1.101 267 W CA 0.085 57.545 57.345 0.191 0.000 1.380 267 W CB 0.646 30.214 29.460 0.181 0.000 1.266 267 W HN 0.110 nan 8.180 nan 0.000 0.419 268 N N 3.806 122.381 118.700 -0.208 0.000 3.227 268 N HA 0.291 5.031 4.740 -0.001 0.000 0.241 268 N C -1.457 173.837 175.510 -0.360 0.000 1.480 268 N CA -0.684 52.274 53.050 -0.154 0.000 0.886 268 N CB 0.691 39.228 38.487 0.083 0.000 1.406 268 N HN 0.100 nan 8.380 nan 0.000 0.514 269 F N 1.314 121.138 119.950 -0.211 0.000 2.506 269 F HA 0.266 4.793 4.527 -0.001 0.000 0.351 269 F C 1.702 177.369 175.800 -0.222 0.000 1.136 269 F CA 0.056 57.866 58.000 -0.317 0.000 1.298 269 F CB 0.447 39.271 39.000 -0.293 0.000 1.145 269 F HN 0.248 nan 8.300 nan 0.000 0.593 270 R N 1.528 121.871 120.500 -0.261 0.000 2.537 270 R HA 0.322 4.661 4.340 -0.001 0.000 0.280 270 R C -0.706 175.509 176.300 -0.141 0.000 1.058 270 R CA 0.047 55.872 56.100 -0.458 0.000 1.057 270 R CB 0.595 30.220 30.300 -1.126 0.000 0.973 270 R HN 0.638 nan 8.270 nan 0.000 0.438 271 S N 3.130 118.838 115.700 0.014 0.000 2.775 271 S HA 0.500 4.969 4.470 -0.001 0.000 0.277 271 S C 0.036 174.699 174.600 0.105 0.000 1.156 271 S CA 0.291 58.511 58.200 0.033 0.000 1.081 271 S CB 0.792 64.025 63.200 0.055 0.000 1.054 271 S HN 1.164 nan 8.310 nan 0.000 0.482 272 G N 5.105 113.944 108.800 0.066 0.000 2.574 272 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.286 272 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.286 272 G C 0.273 175.335 174.900 0.270 0.000 1.212 272 G CA 0.347 45.520 45.100 0.121 0.000 0.979 272 G HN 0.681 nan 8.290 nan 0.000 0.557 273 N N 1.220 120.095 118.700 0.292 0.000 2.313 273 N HA 0.355 5.094 4.740 -0.001 0.000 0.207 273 N C 0.608 176.325 175.510 0.345 0.000 1.141 273 N CA 1.056 54.338 53.050 0.387 0.000 0.830 273 N CB 0.773 39.376 38.487 0.192 0.000 1.008 273 N HN 0.558 nan 8.380 nan 0.000 0.481 274 S N -0.667 115.275 115.700 0.405 0.000 3.255 274 S HA 0.496 4.965 4.470 -0.001 0.000 0.305 274 S C -1.013 173.872 174.600 0.475 0.000 1.067 274 S CA -0.566 57.845 58.200 0.352 0.000 0.966 274 S CB 0.684 64.025 63.200 0.235 0.000 1.366 274 S HN 0.027 nan 8.310 nan 0.000 0.717 275 N N 0.396 119.291 118.700 0.325 0.000 2.457 275 N HA 0.458 5.197 4.740 -0.001 0.000 0.290 275 N C -0.777 174.820 175.510 0.146 0.000 1.232 275 N CA -0.421 52.787 53.050 0.264 0.000 0.852 275 N CB 1.260 39.876 38.487 0.216 0.000 1.313 275 N HN 0.568 nan 8.380 nan 0.000 0.522 276 V N -0.644 119.343 119.914 0.120 0.000 2.999 276 V HA 0.117 4.236 4.120 -0.001 0.000 0.307 276 V C 1.246 177.378 176.094 0.063 0.000 1.084 276 V CA -0.106 62.243 62.300 0.083 0.000 1.155 276 V CB 0.374 32.249 31.823 0.087 0.000 0.975 276 V HN 0.799 nan 8.190 nan 0.000 0.490 277 S N 1.136 116.861 115.700 0.042 0.000 2.561 277 S HA 0.056 4.525 4.470 -0.001 0.000 0.225 277 S C 0.744 175.356 174.600 0.019 0.000 0.977 277 S CA 0.345 58.559 58.200 0.024 0.000 0.926 277 S CB -0.636 62.576 63.200 0.019 0.000 0.769 277 S HN 0.962 nan 8.310 nan 0.000 0.533 278 T N 2.678 117.254 114.554 0.037 0.000 2.794 278 T HA 0.698 5.047 4.350 -0.001 0.000 0.280 278 T C -0.013 174.726 174.700 0.066 0.000 0.987 278 T CA -0.559 61.565 62.100 0.041 0.000 0.993 278 T CB 1.541 70.436 68.868 0.046 0.000 0.939 278 T HN 0.368 nan 8.240 nan 0.000 0.449 279 A N 3.439 126.277 122.820 0.029 0.000 2.548 279 A HA 0.372 4.691 4.320 -0.001 0.000 0.247 279 A C 0.147 177.756 177.584 0.041 0.000 1.067 279 A CA -0.381 51.658 52.037 0.004 0.000 0.757 279 A CB -0.721 18.249 19.000 -0.049 0.000 0.996 279 A HN 0.879 nan 8.150 nan 0.000 0.504 280 Y N 0.862 121.228 120.300 0.110 0.000 2.457 280 Y HA 0.421 4.971 4.550 -0.001 0.000 0.341 280 Y C 0.687 176.683 175.900 0.160 0.000 1.240 280 Y CA -0.404 57.802 58.100 0.177 0.000 1.437 280 Y CB 0.691 39.356 38.460 0.341 0.000 1.328 280 Y HN 0.646 nan 8.280 nan 0.000 0.588 281 E N 1.294 121.709 120.200 0.358 0.000 2.290 281 E HA 0.134 4.483 4.350 -0.001 0.000 0.197 281 E C -0.352 176.465 176.600 0.363 0.000 0.948 281 E CA 0.496 57.047 56.400 0.252 0.000 0.895 281 E CB 0.347 30.142 29.700 0.158 0.000 0.865 281 E HN 0.524 nan 8.360 nan 0.000 0.486 282 K N 0.166 120.841 120.400 0.457 0.000 2.541 282 K HA 0.612 4.932 4.320 -0.001 0.000 0.250 282 K C -0.895 175.994 176.600 0.481 0.000 0.950 282 K CA -0.474 56.056 56.287 0.405 0.000 0.805 282 K CB 2.337 34.990 32.500 0.255 0.000 1.166 282 K HN -0.078 nan 8.250 nan 0.000 0.430 283 A N 3.867 126.949 122.820 0.437 0.000 2.958 283 A HA 0.264 4.583 4.320 -0.001 0.000 0.214 283 A C 0.754 178.404 177.584 0.110 0.000 0.902 283 A CA -0.300 51.947 52.037 0.350 0.000 1.136 283 A CB -0.410 18.524 19.000 -0.110 0.000 1.250 283 A HN 0.710 nan 8.150 nan 0.000 0.497 284 I N -0.243 120.376 120.570 0.081 0.000 2.493 284 I HA -0.136 4.034 4.170 -0.001 0.000 0.254 284 I C 2.382 178.216 176.117 -0.471 0.000 1.160 284 I CA 1.721 62.924 61.300 -0.161 0.000 1.445 284 I CB 0.120 38.144 38.000 0.040 0.000 1.086 284 I HN 0.492 nan 8.210 nan 0.000 0.433 285 G N -0.305 107.852 108.800 -1.071 0.000 2.848 285 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.208 285 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.208 285 G C 1.058 175.453 174.900 -0.842 0.000 1.152 285 G CA 0.019 44.365 45.100 -1.256 0.000 0.789 285 G HN 0.298 nan 8.290 nan 0.000 0.531 286 F N 0.032 119.680 119.950 -0.503 0.000 2.695 286 F HA 0.456 4.983 4.527 -0.001 0.000 0.303 286 F C 1.116 176.796 175.800 -0.201 0.000 1.091 286 F CA -0.264 57.572 58.000 -0.272 0.000 1.300 286 F CB 0.309 39.181 39.000 -0.213 0.000 1.071 286 F HN -0.055 nan 8.300 nan 0.000 0.578 287 M N 1.341 120.792 119.600 -0.248 0.000 2.274 287 M HA 0.296 4.776 4.480 -0.001 0.000 0.344 287 M C -2.434 173.805 176.300 -0.102 0.000 1.161 287 M CA -2.689 52.363 55.300 -0.412 0.000 1.126 287 M CB 0.191 32.087 32.600 -1.175 0.000 1.522 287 M HN -0.279 nan 8.290 nan 0.000 0.461 288 P HA 0.013 nan 4.420 nan 0.000 0.267 288 P C -0.175 177.292 177.300 0.278 0.000 1.209 288 P CA -0.091 63.099 63.100 0.149 0.000 0.763 288 P CB 0.104 31.797 31.700 -0.013 0.000 0.816 289 N N 3.440 122.256 118.700 0.193 0.000 2.411 289 N HA -0.050 4.690 4.740 -0.001 0.000 0.261 289 N C 0.924 176.469 175.510 0.058 0.000 1.248 289 N CA 0.346 53.417 53.050 0.035 0.000 0.885 289 N CB 0.400 38.790 38.487 -0.161 0.000 1.062 289 N HN 0.360 nan 8.380 nan 0.000 0.471 290 L N 3.925 125.226 121.223 0.130 0.000 2.240 290 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 290 L C 2.161 179.050 176.870 0.032 0.000 1.106 290 L CA 0.384 55.293 54.840 0.115 0.000 0.793 290 L CB 0.028 42.148 42.059 0.102 0.000 0.927 290 L HN 0.412 nan 8.230 nan 0.000 0.446 291 V N -0.099 119.801 119.914 -0.023 0.000 2.323 291 V HA -0.224 3.895 4.120 -0.001 0.000 0.244 291 V C 2.735 178.764 176.094 -0.108 0.000 1.041 291 V CA 1.701 63.973 62.300 -0.048 0.000 1.025 291 V CB -0.748 31.043 31.823 -0.053 0.000 0.656 291 V HN 0.454 nan 8.190 nan 0.000 0.451 292 A N -0.736 121.923 122.820 -0.268 0.000 1.908 292 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 292 A C 0.963 178.328 177.584 -0.366 0.000 1.181 292 A CA 1.648 53.375 52.037 -0.517 0.000 0.627 292 A CB -0.424 17.925 19.000 -1.085 0.000 0.818 292 A HN 0.627 nan 8.150 nan 0.000 0.445 293 Y N -0.901 119.447 120.300 0.080 0.000 2.705 293 Y HA 0.428 4.977 4.550 -0.001 0.000 0.355 293 Y C -2.916 173.042 175.900 0.097 0.000 1.039 293 Y CA -3.989 54.178 58.100 0.112 0.000 1.233 293 Y CB 0.049 38.600 38.460 0.151 0.000 1.103 293 Y HN 0.076 nan 8.280 nan 0.000 0.624 294 P HA 0.097 nan 4.420 nan 0.000 0.272 294 P C 0.020 177.381 177.300 0.101 0.000 1.230 294 P CA -0.435 62.735 63.100 0.116 0.000 0.788 294 P CB 1.007 32.764 31.700 0.095 0.000 0.949 295 K N 2.217 122.650 120.400 0.056 0.000 2.276 295 K HA 0.229 4.549 4.320 -0.001 0.000 0.259 295 K C -2.143 174.474 176.600 0.027 0.000 1.001 295 K CA -1.626 54.680 56.287 0.032 0.000 0.927 295 K CB -1.061 31.439 32.500 -0.001 0.000 0.969 295 K HN 0.332 nan 8.250 nan 0.000 0.490 296 P HA -0.016 nan 4.420 nan 0.000 0.265 296 P C -0.299 177.002 177.300 0.002 0.000 1.187 296 P CA 0.314 63.416 63.100 0.004 0.000 0.766 296 P CB 0.584 32.279 31.700 -0.007 0.000 0.820 297 S N 1.120 116.820 115.700 0.000 0.000 2.727 297 S HA 0.347 4.816 4.470 -0.001 0.000 0.278 297 S C 0.330 174.925 174.600 -0.008 0.000 1.186 297 S CA -0.627 57.573 58.200 -0.001 0.000 0.836 297 S CB 0.583 63.787 63.200 0.007 0.000 1.186 297 S HN 0.376 nan 8.310 nan 0.000 0.499 298 N N 0.355 119.050 118.700 -0.008 0.000 2.322 298 N HA 0.187 4.926 4.740 -0.001 0.000 0.194 298 N C -0.079 175.420 175.510 -0.019 0.000 1.126 298 N CA -0.124 52.917 53.050 -0.015 0.000 0.845 298 N CB -0.195 38.285 38.487 -0.013 0.000 0.976 298 N HN 0.403 nan 8.380 nan 0.000 0.475 299 S N 0.573 116.267 115.700 -0.011 0.000 2.593 299 S HA 0.039 4.509 4.470 -0.001 0.000 0.269 299 S C 0.197 174.766 174.600 -0.052 0.000 1.334 299 S CA -0.646 57.547 58.200 -0.011 0.000 1.015 299 S CB 0.973 64.186 63.200 0.022 0.000 0.912 299 S HN 0.379 nan 8.310 nan 0.000 0.541 300 K N 1.648 121.987 120.400 -0.102 0.000 2.489 300 K HA -0.018 4.302 4.320 -0.001 0.000 0.278 300 K C -0.095 176.307 176.600 -0.330 0.000 1.000 300 K CA 0.142 56.270 56.287 -0.265 0.000 1.012 300 K CB 0.352 32.589 32.500 -0.438 0.000 0.903 300 K HN 0.256 nan 8.250 nan 0.000 0.485 301 K N 4.945 125.174 120.400 -0.285 0.000 2.267 301 K HA 0.108 4.427 4.320 -0.001 0.000 0.282 301 K C -1.308 175.149 176.600 -0.239 0.000 1.078 301 K CA -0.279 55.908 56.287 -0.167 0.000 0.903 301 K CB 0.291 32.742 32.500 -0.083 0.000 1.111 301 K HN 0.434 nan 8.250 nan 0.000 0.475 302 Y N 0.648 120.974 120.300 0.044 0.000 2.335 302 Y HA 0.248 4.797 4.550 -0.001 0.000 0.323 302 Y C 1.307 177.245 175.900 0.064 0.000 1.224 302 Y CA -0.202 57.930 58.100 0.053 0.000 1.241 302 Y CB 1.528 40.026 38.460 0.062 0.000 1.235 302 Y HN 0.665 nan 8.280 nan 0.000 0.492 303 A N 2.002 124.968 122.820 0.243 0.000 2.206 303 A HA -0.050 4.269 4.320 -0.001 0.000 0.211 303 A C 2.000 179.686 177.584 0.170 0.000 1.158 303 A CA 0.573 52.705 52.037 0.159 0.000 0.761 303 A CB -0.627 18.457 19.000 0.140 0.000 0.801 303 A HN 0.884 nan 8.150 nan 0.000 0.473 304 R N 0.629 121.262 120.500 0.222 0.000 2.237 304 R HA -0.121 4.218 4.340 -0.001 0.000 0.219 304 R C 0.640 177.133 176.300 0.320 0.000 1.080 304 R CA 1.392 57.638 56.100 0.243 0.000 0.995 304 R CB -0.636 29.796 30.300 0.221 0.000 0.875 304 R HN 0.434 nan 8.270 nan 0.000 0.462 305 D N 1.063 121.639 120.400 0.293 0.000 2.352 305 D HA -0.008 4.632 4.640 -0.001 0.000 0.232 305 D C 0.339 176.604 176.300 -0.059 0.000 1.055 305 D CA 0.234 54.344 54.000 0.184 0.000 0.891 305 D CB -0.103 40.828 40.800 0.219 0.000 0.897 305 D HN 0.366 nan 8.370 nan 0.000 0.529 306 I N 0.176 120.712 120.570 -0.055 0.000 2.441 306 I HA 0.299 4.469 4.170 -0.001 0.000 0.295 306 I C -0.671 175.362 176.117 -0.139 0.000 0.994 306 I CA -1.237 59.919 61.300 -0.241 0.000 1.144 306 I CB 2.552 40.401 38.000 -0.252 0.000 1.314 306 I HN -0.304 nan 8.210 nan 0.000 0.445 307 V N 6.194 125.944 119.914 -0.274 0.000 2.444 307 V HA 0.359 4.478 4.120 -0.001 0.000 0.294 307 V C -0.897 175.054 176.094 -0.238 0.000 1.022 307 V CA -0.719 61.516 62.300 -0.108 0.000 0.850 307 V CB 1.381 33.203 31.823 -0.003 0.000 0.992 307 V HN 0.425 nan 8.190 nan 0.000 0.426 308 Y N 2.396 122.660 120.300 -0.061 0.000 2.323 308 Y HA 0.741 5.290 4.550 -0.001 0.000 0.331 308 Y C 0.847 176.630 175.900 -0.196 0.000 1.092 308 Y CA 0.198 58.212 58.100 -0.144 0.000 1.150 308 Y CB 2.150 40.545 38.460 -0.108 0.000 1.200 308 Y HN 0.773 nan 8.280 nan 0.000 0.472 309 G N 0.622 109.213 108.800 -0.348 0.000 2.725 309 G HA2 0.616 4.576 3.960 -0.001 0.000 0.288 309 G HA3 0.616 4.576 3.960 -0.001 0.000 0.288 309 G C -1.530 173.023 174.900 -0.578 0.000 1.399 309 G CA -0.867 43.690 45.100 -0.905 0.000 0.859 309 G HN 0.374 nan 8.290 nan 0.000 0.479 310 T N 0.489 114.741 114.554 -0.503 0.000 2.881 310 T HA 0.564 4.913 4.350 -0.001 0.000 0.290 310 T C -0.450 174.069 174.700 -0.301 0.000 1.000 310 T CA -0.149 61.753 62.100 -0.329 0.000 0.978 310 T CB 1.251 69.994 68.868 -0.209 0.000 0.997 310 T HN 0.748 nan 8.240 nan 0.000 0.443 311 I N -0.557 119.806 120.570 -0.345 0.000 3.170 311 I HA 0.795 4.964 4.170 -0.001 0.000 0.312 311 I C -1.557 174.239 176.117 -0.535 0.000 1.085 311 I CA -1.698 59.486 61.300 -0.193 0.000 0.999 311 I CB 0.948 38.953 38.000 0.007 0.000 1.233 311 I HN 0.481 nan 8.210 nan 0.000 0.467 312 Y N 1.970 122.243 120.300 -0.045 0.000 2.361 312 Y HA 0.646 5.196 4.550 -0.001 0.000 0.337 312 Y C -0.534 175.255 175.900 -0.184 0.000 0.965 312 Y CA -0.805 57.239 58.100 -0.093 0.000 1.091 312 Y CB 1.743 40.175 38.460 -0.046 0.000 1.182 312 Y HN 0.391 nan 8.280 nan 0.000 0.450 313 L N 3.115 124.201 121.223 -0.227 0.000 2.410 313 L HA 0.314 4.653 4.340 -0.001 0.000 0.273 313 L C 1.228 177.970 176.870 -0.214 0.000 1.152 313 L CA 0.276 54.889 54.840 -0.378 0.000 0.855 313 L CB 0.357 42.014 42.059 -0.670 0.000 1.129 313 L HN 1.079 nan 8.230 nan 0.000 0.463 314 G N 2.290 110.986 108.800 -0.173 0.000 2.166 314 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.260 314 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.260 314 G C 0.949 175.817 174.900 -0.053 0.000 0.986 314 G CA 0.541 45.578 45.100 -0.105 0.000 0.683 314 G HN 1.431 nan 8.290 nan 0.000 0.527 315 G N -1.611 107.176 108.800 -0.020 0.000 2.153 315 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.252 315 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.252 315 G C 0.250 175.143 174.900 -0.011 0.000 0.994 315 G CA 1.264 46.367 45.100 0.005 0.000 0.698 315 G HN 1.083 nan 8.290 nan 0.000 0.521 316 K N 0.637 121.038 120.400 0.001 0.000 2.227 316 K HA 0.473 4.792 4.320 -0.001 0.000 0.280 316 K C -0.812 175.801 176.600 0.022 0.000 1.041 316 K CA -2.009 54.276 56.287 -0.004 0.000 0.905 316 K CB 1.711 34.206 32.500 -0.008 0.000 1.068 316 K HN 0.026 nan 8.250 nan 0.000 0.470 317 P HA -0.149 nan 4.420 nan 0.000 0.225 317 P C -0.105 177.224 177.300 0.047 0.000 1.148 317 P CA 1.096 64.078 63.100 -0.197 0.000 0.779 317 P CB 0.296 31.893 31.700 -0.172 0.000 0.780 318 D N -1.033 119.433 120.400 0.109 0.000 2.342 318 D HA -0.024 4.615 4.640 -0.001 0.000 0.221 318 D C 0.419 176.865 176.300 0.244 0.000 1.101 318 D CA 0.054 54.152 54.000 0.163 0.000 0.837 318 D CB -0.406 40.456 40.800 0.104 0.000 0.938 318 D HN 0.213 nan 8.370 nan 0.000 0.508 319 Q N 1.500 121.465 119.800 0.276 0.000 2.773 319 Q HA 0.259 4.599 4.340 -0.001 0.000 0.373 319 Q C -2.502 173.569 176.000 0.117 0.000 0.940 319 Q CA -1.682 54.243 55.803 0.202 0.000 1.015 319 Q CB 1.756 30.418 28.738 -0.126 0.000 1.349 319 Q HN 0.241 nan 8.270 nan 0.000 0.413 320 P HA 0.196 nan 4.420 nan 0.000 0.275 320 P C -0.880 176.382 177.300 -0.064 0.000 1.228 320 P CA 0.071 62.976 63.100 -0.324 0.000 0.786 320 P CB 1.380 32.972 31.700 -0.181 0.000 0.927 321 A N 2.787 125.502 122.820 -0.174 0.000 2.475 321 A HA 0.536 4.855 4.320 -0.001 0.000 0.301 321 A C -0.754 176.823 177.584 -0.012 0.000 1.059 321 A CA -0.741 51.351 52.037 0.091 0.000 0.710 321 A CB 1.387 20.502 19.000 0.193 0.000 1.288 321 A HN 0.292 nan 8.150 nan 0.000 0.408 322 V N 2.680 122.625 119.914 0.052 0.000 2.498 322 V HA 0.297 4.417 4.120 -0.001 0.000 0.279 322 V C 0.130 176.137 176.094 -0.145 0.000 1.048 322 V CA -0.083 62.186 62.300 -0.052 0.000 0.967 322 V CB 1.177 33.007 31.823 0.011 0.000 0.988 322 V HN 0.720 nan 8.190 nan 0.000 0.473 323 I N 5.576 125.959 120.570 -0.312 0.000 2.328 323 I HA 0.428 4.597 4.170 -0.001 0.000 0.287 323 I C 0.057 175.911 176.117 -0.438 0.000 1.012 323 I CA -0.434 60.543 61.300 -0.539 0.000 1.195 323 I CB 0.527 38.159 38.000 -0.613 0.000 1.350 323 I HN 0.614 nan 8.210 nan 0.000 0.464 324 K N 6.120 126.240 120.400 -0.466 0.000 2.240 324 K HA 0.425 4.744 4.320 -0.001 0.000 0.271 324 K C -1.027 175.233 176.600 -0.566 0.000 1.018 324 K CA -0.377 55.551 56.287 -0.597 0.000 0.874 324 K CB 1.122 33.259 32.500 -0.604 0.000 1.098 324 K HN 0.563 nan 8.250 nan 0.000 0.458 325 T N 2.940 117.099 114.554 -0.658 0.000 2.779 325 T HA 0.295 4.644 4.350 -0.001 0.000 0.280 325 T C -0.797 173.297 174.700 -1.011 0.000 0.987 325 T CA -0.473 61.126 62.100 -0.836 0.000 0.966 325 T CB 1.525 69.816 68.868 -0.961 0.000 0.933 325 T HN 0.480 nan 8.240 nan 0.000 0.442 326 T N 3.474 117.421 114.554 -1.010 0.000 2.848 326 T HA 0.585 4.934 4.350 -0.001 0.000 0.285 326 T C -0.812 173.316 174.700 -0.953 0.000 0.995 326 T CA -0.555 61.024 62.100 -0.868 0.000 0.970 326 T CB 0.537 69.111 68.868 -0.491 0.000 0.976 326 T HN 0.316 nan 8.240 nan 0.000 0.441 327 F N 2.021 121.740 119.950 -0.384 0.000 2.420 327 F HA 0.399 4.926 4.527 -0.001 0.000 0.342 327 F C 1.279 177.004 175.800 -0.125 0.000 1.113 327 F CA -1.164 56.630 58.000 -0.343 0.000 1.059 327 F CB 0.290 38.905 39.000 -0.643 0.000 1.128 327 F HN 0.696 nan 8.300 nan 0.000 0.475 328 N N 1.594 120.373 118.700 0.132 0.000 2.735 328 N HA -0.212 4.527 4.740 -0.001 0.000 0.248 328 N C 0.479 176.025 175.510 0.060 0.000 1.083 328 N CA 0.149 53.281 53.050 0.138 0.000 0.703 328 N CB -0.383 38.233 38.487 0.216 0.000 1.005 328 N HN 0.597 nan 8.380 nan 0.000 0.550 329 Q N -0.256 119.541 119.800 -0.005 0.000 2.247 329 Q HA 0.117 4.457 4.340 -0.001 0.000 0.211 329 Q C 0.106 176.087 176.000 -0.032 0.000 0.861 329 Q CA 0.564 56.352 55.803 -0.025 0.000 0.949 329 Q CB 0.604 29.304 28.738 -0.065 0.000 1.115 329 Q HN 0.414 nan 8.270 nan 0.000 0.507 330 E N 1.621 121.805 120.200 -0.027 0.000 2.318 330 E HA 0.188 4.537 4.350 -0.001 0.000 0.265 330 E C 0.336 176.928 176.600 -0.013 0.000 1.069 330 E CA 0.002 56.386 56.400 -0.027 0.000 0.893 330 E CB 1.100 30.780 29.700 -0.032 0.000 1.076 330 E HN 0.107 nan 8.360 nan 0.000 0.414 331 T N -3.198 111.346 114.554 -0.016 0.000 2.936 331 T HA 0.554 4.903 4.350 -0.001 0.000 0.282 331 T C 0.896 175.591 174.700 -0.008 0.000 1.003 331 T CA -0.235 61.858 62.100 -0.011 0.000 1.005 331 T CB 1.375 70.235 68.868 -0.013 0.000 1.097 331 T HN 0.609 nan 8.240 nan 0.000 0.532 332 G N -0.147 108.650 108.800 -0.005 0.000 2.176 332 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.252 332 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.252 332 G C 0.289 175.194 174.900 0.009 0.000 1.024 332 G CA 0.090 45.190 45.100 -0.000 0.000 0.755 332 G HN 1.973 nan 8.290 nan 0.000 0.507 333 C N -3.363 115.945 119.300 0.014 0.000 3.307 333 C HA 0.813 5.272 4.460 -0.001 0.000 0.333 333 C C 0.915 175.908 174.990 0.006 0.000 1.291 333 C CA -0.608 58.435 59.018 0.042 0.000 1.273 333 C CB 1.885 29.664 27.740 0.065 0.000 1.580 333 C HN 0.112 nan 8.230 nan 0.000 0.481 334 E N -0.043 120.160 120.200 0.005 0.000 2.122 334 E HA 0.126 4.475 4.350 -0.001 0.000 0.190 334 E C -0.377 175.926 176.600 -0.495 0.000 0.977 334 E CA 1.473 57.724 56.400 -0.248 0.000 0.820 334 E CB 0.078 29.630 29.700 -0.248 0.000 0.770 334 E HN 0.796 nan 8.360 nan 0.000 0.462 335 Y N -0.946 119.476 120.300 0.204 0.000 2.609 335 Y HA 0.386 4.935 4.550 -0.001 0.000 0.342 335 Y C -0.051 176.045 175.900 0.327 0.000 1.058 335 Y CA -1.090 57.149 58.100 0.231 0.000 1.055 335 Y CB 2.050 40.628 38.460 0.197 0.000 1.292 335 Y HN -0.231 nan 8.280 nan 0.000 0.476 336 S N 0.740 116.704 115.700 0.440 0.000 2.537 336 S HA 0.799 5.268 4.470 -0.001 0.000 0.270 336 S C -1.652 173.070 174.600 0.203 0.000 1.142 336 S CA -0.783 57.600 58.200 0.305 0.000 0.870 336 S CB 1.289 64.546 63.200 0.094 0.000 1.112 336 S HN 0.565 nan 8.310 nan 0.000 0.466 337 I N 1.937 122.580 120.570 0.122 0.000 2.418 337 I HA 0.458 4.628 4.170 -0.001 0.000 0.287 337 I C -0.669 175.199 176.117 -0.415 0.000 1.008 337 I CA -0.425 60.768 61.300 -0.178 0.000 1.104 337 I CB 2.342 40.295 38.000 -0.077 0.000 1.264 337 I HN 0.664 nan 8.210 nan 0.000 0.438 338 T N 5.972 120.165 114.554 -0.601 0.000 2.812 338 T HA 0.549 4.898 4.350 -0.001 0.000 0.282 338 T C -0.686 173.616 174.700 -0.664 0.000 0.990 338 T CA -0.362 61.440 62.100 -0.496 0.000 0.960 338 T CB 0.755 69.433 68.868 -0.317 0.000 0.948 338 T HN 0.098 nan 8.240 nan 0.000 0.438 339 F N 2.887 122.743 119.950 -0.157 0.000 2.361 339 F HA 0.443 4.970 4.527 -0.001 0.000 0.364 339 F C 0.607 176.280 175.800 -0.213 0.000 1.117 339 F CA -1.166 56.697 58.000 -0.228 0.000 1.071 339 F CB 0.871 39.836 39.000 -0.059 0.000 1.188 339 F HN 0.415 nan 8.300 nan 0.000 0.464 340 N N 2.994 121.565 118.700 -0.216 0.000 2.425 340 N HA 0.454 5.193 4.740 -0.001 0.000 0.268 340 N C -1.505 173.770 175.510 -0.391 0.000 0.991 340 N CA -0.293 52.623 53.050 -0.224 0.000 0.931 340 N CB 0.566 38.921 38.487 -0.221 0.000 1.130 340 N HN 0.253 nan 8.380 nan 0.000 0.493 341 F N 2.101 121.780 119.950 -0.452 0.000 2.415 341 F HA 0.456 4.983 4.527 -0.001 0.000 0.348 341 F C 0.642 176.266 175.800 -0.292 0.000 1.119 341 F CA -0.364 57.385 58.000 -0.420 0.000 1.069 341 F CB 1.386 39.882 39.000 -0.839 0.000 1.124 341 F HN 0.456 nan 8.300 nan 0.000 0.472 342 S N 2.405 118.189 115.700 0.139 0.000 2.618 342 S HA 0.851 5.320 4.470 -0.001 0.000 0.277 342 S C -1.647 173.179 174.600 0.376 0.000 1.138 342 S CA -0.926 57.313 58.200 0.065 0.000 0.844 342 S CB 1.924 65.051 63.200 -0.122 0.000 1.127 342 S HN 0.722 nan 8.310 nan 0.000 0.474 343 W N -0.176 121.186 121.300 0.105 0.000 3.296 343 W HA 0.684 5.343 4.660 -0.001 0.000 0.314 343 W C -0.028 176.508 176.519 0.028 0.000 1.238 343 W CA -0.301 57.113 57.345 0.115 0.000 1.193 343 W CB 0.824 30.465 29.460 0.302 0.000 1.383 343 W HN 0.744 nan 8.180 nan 0.000 0.545 344 S N -0.318 115.447 115.700 0.107 0.000 2.526 344 S HA 0.262 4.732 4.470 -0.001 0.000 0.220 344 S C 0.308 174.887 174.600 -0.035 0.000 1.017 344 S CA -0.391 57.797 58.200 -0.019 0.000 0.930 344 S CB -0.040 63.143 63.200 -0.029 0.000 0.856 344 S HN 0.439 nan 8.310 nan 0.000 0.497 345 K N 2.087 122.436 120.400 -0.085 0.000 2.168 345 K HA 0.282 4.602 4.320 -0.001 0.000 0.258 345 K C -0.615 175.793 176.600 -0.320 0.000 1.010 345 K CA 0.075 56.175 56.287 -0.312 0.000 0.929 345 K CB 0.344 32.466 32.500 -0.631 0.000 0.998 345 K HN 0.033 nan 8.250 nan 0.000 0.479 346 T N 3.078 117.492 114.554 -0.233 0.000 2.997 346 T HA 0.168 4.518 4.350 -0.001 0.000 0.311 346 T C -0.662 173.995 174.700 -0.071 0.000 1.079 346 T CA -0.299 61.754 62.100 -0.079 0.000 0.982 346 T CB -0.448 68.409 68.868 -0.017 0.000 1.032 346 T HN 0.203 nan 8.240 nan 0.000 0.581 347 Y N 1.918 122.316 120.300 0.162 0.000 2.309 347 Y HA 0.336 4.886 4.550 -0.001 0.000 0.327 347 Y C 0.941 176.878 175.900 0.062 0.000 1.172 347 Y CA -1.395 56.747 58.100 0.070 0.000 1.280 347 Y CB 0.689 39.138 38.460 -0.019 0.000 1.234 347 Y HN 0.502 nan 8.280 nan 0.000 0.512 348 E N 3.457 123.782 120.200 0.208 0.000 2.207 348 E HA 0.239 4.588 4.350 -0.001 0.000 0.250 348 E C -0.914 175.724 176.600 0.062 0.000 0.890 348 E CA -0.449 56.018 56.400 0.112 0.000 0.749 348 E CB -0.016 29.732 29.700 0.080 0.000 1.193 348 E HN 0.695 nan 8.360 nan 0.000 0.423 349 N N 1.903 120.627 118.700 0.040 0.000 2.756 349 N HA -0.136 4.603 4.740 -0.001 0.000 0.248 349 N C -1.207 174.269 175.510 -0.058 0.000 1.062 349 N CA 0.739 53.780 53.050 -0.015 0.000 0.696 349 N CB -1.273 37.202 38.487 -0.019 0.000 0.946 349 N HN 0.197 nan 8.380 nan 0.000 0.548 350 V N 0.286 120.156 119.914 -0.074 0.000 2.394 350 V HA 0.201 4.321 4.120 -0.001 0.000 0.282 350 V C 0.871 176.848 176.094 -0.195 0.000 1.031 350 V CA -0.763 61.433 62.300 -0.173 0.000 0.881 350 V CB 2.010 33.643 31.823 -0.317 0.000 0.982 350 V HN 0.211 nan 8.190 nan 0.000 0.451 351 E N 3.603 123.684 120.200 -0.198 0.000 2.290 351 E HA 0.136 4.486 4.350 -0.001 0.000 0.277 351 E C -0.930 175.596 176.600 -0.123 0.000 1.035 351 E CA -0.447 55.851 56.400 -0.169 0.000 0.873 351 E CB 0.560 30.176 29.700 -0.141 0.000 1.029 351 E HN 0.579 nan 8.360 nan 0.000 0.419 352 F N 5.186 125.047 119.950 -0.148 0.000 2.515 352 F HA 0.118 4.645 4.527 -0.001 0.000 0.353 352 F C -0.443 175.308 175.800 -0.082 0.000 1.213 352 F CA -0.285 57.627 58.000 -0.147 0.000 1.194 352 F CB 0.118 39.046 39.000 -0.120 0.000 1.488 352 F HN 0.404 nan 8.300 nan 0.000 0.619 353 E N 1.742 121.869 120.200 -0.120 0.000 2.292 353 E HA 0.506 4.856 4.350 -0.001 0.000 0.272 353 E C -0.825 175.684 176.600 -0.152 0.000 0.881 353 E CA -0.973 55.390 56.400 -0.061 0.000 0.754 353 E CB 1.535 31.229 29.700 -0.012 0.000 1.201 353 E HN 0.223 nan 8.360 nan 0.000 0.425 354 T N -0.257 114.249 114.554 -0.079 0.000 2.932 354 T HA 0.674 5.023 4.350 -0.001 0.000 0.289 354 T C 0.465 175.179 174.700 0.024 0.000 1.039 354 T CA -0.259 61.802 62.100 -0.066 0.000 1.024 354 T CB 1.250 70.119 68.868 0.001 0.000 1.090 354 T HN 0.706 nan 8.240 nan 0.000 0.496 355 T N 0.488 115.080 114.554 0.064 0.000 2.698 355 T HA 0.471 4.821 4.350 -0.001 0.000 0.295 355 T C 0.343 175.137 174.700 0.156 0.000 1.007 355 T CA -0.724 61.446 62.100 0.116 0.000 0.980 355 T CB 0.155 69.126 68.868 0.171 0.000 1.036 355 T HN 0.657 nan 8.240 nan 0.000 0.526 356 S N 0.241 116.047 115.700 0.175 0.000 2.608 356 S HA 0.677 5.146 4.470 -0.001 0.000 0.291 356 S C -1.147 173.644 174.600 0.318 0.000 1.146 356 S CA -0.646 57.681 58.200 0.212 0.000 1.043 356 S CB 0.616 63.908 63.200 0.154 0.000 1.037 356 S HN 0.624 nan 8.310 nan 0.000 0.520 357 F N 1.303 121.352 119.950 0.164 0.000 2.565 357 F HA 0.568 5.094 4.527 -0.001 0.000 0.313 357 F C -0.544 175.405 175.800 0.248 0.000 1.091 357 F CA -0.357 57.766 58.000 0.204 0.000 0.915 357 F CB 1.726 40.854 39.000 0.214 0.000 1.208 357 F HN 0.437 nan 8.300 nan 0.000 0.453 358 T N 6.917 121.146 114.554 -0.541 0.000 2.807 358 T HA 0.685 5.035 4.350 -0.001 0.000 0.279 358 T C -1.089 173.216 174.700 -0.658 0.000 0.993 358 T CA -0.218 61.608 62.100 -0.456 0.000 0.970 358 T CB 0.959 69.697 68.868 -0.217 0.000 0.950 358 T HN 0.471 nan 8.240 nan 0.000 0.441 359 F N -0.195 119.513 119.950 -0.403 0.000 2.726 359 F HA 0.909 5.435 4.527 -0.001 0.000 0.324 359 F C -0.250 175.554 175.800 0.007 0.000 1.140 359 F CA -1.342 56.552 58.000 -0.176 0.000 0.964 359 F CB 1.015 40.017 39.000 0.002 0.000 1.399 359 F HN 0.542 nan 8.300 nan 0.000 0.491 360 S N -0.294 115.551 115.700 0.242 0.000 2.661 360 S HA 0.887 5.356 4.470 -0.001 0.000 0.285 360 S C -1.648 173.138 174.600 0.309 0.000 1.138 360 S CA -0.558 57.689 58.200 0.079 0.000 0.855 360 S CB 2.195 65.374 63.200 -0.036 0.000 1.136 360 S HN 1.467 nan 8.310 nan 0.000 0.484 361 Y N -1.429 118.883 120.300 0.020 0.000 2.638 361 Y HA 0.734 5.283 4.550 -0.001 0.000 0.335 361 Y C -1.265 174.603 175.900 -0.053 0.000 1.155 361 Y CA -1.629 56.420 58.100 -0.084 0.000 1.046 361 Y CB 0.524 38.595 38.460 -0.648 0.000 1.303 361 Y HN 0.677 nan 8.280 nan 0.000 0.460 362 I N 2.994 123.701 120.570 0.228 0.000 2.471 362 I HA 0.489 4.658 4.170 -0.001 0.000 0.286 362 I C 0.473 176.618 176.117 0.046 0.000 1.079 362 I CA -0.383 60.931 61.300 0.023 0.000 1.398 362 I CB 0.933 38.875 38.000 -0.096 0.000 1.403 362 I HN 0.827 nan 8.210 nan 0.000 0.530 363 A N 4.939 127.696 122.820 -0.106 0.000 2.340 363 A HA 0.194 4.513 4.320 -0.001 0.000 0.268 363 A C 0.900 178.417 177.584 -0.112 0.000 1.100 363 A CA -0.406 51.549 52.037 -0.137 0.000 0.803 363 A CB 0.951 19.776 19.000 -0.291 0.000 1.043 363 A HN 0.756 nan 8.150 nan 0.000 0.488 364 Q N 0.611 120.341 119.800 -0.116 0.000 2.124 364 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 364 Q C 0.269 176.217 176.000 -0.087 0.000 0.977 364 Q CA 2.296 58.055 55.803 -0.073 0.000 0.850 364 Q CB 0.025 28.705 28.738 -0.097 0.000 0.901 364 Q HN 0.846 nan 8.270 nan 0.000 0.429 365 E N 0.000 120.102 120.200 -0.163 0.000 2.725 365 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 365 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440