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 1uxb_1_A DATA FIRST_RESID 182 DATA SEQUENCE DTRTLWTTPD TSPNCTIAQD KDSKLTLVLT KCGSQILANV SLIVVAGKYH DATA SEQUENCE IINNKTNPEI KSFTIKLLFN KNGVLLDNSN LGKAYWNFRS GNSNVSTAYE DATA SEQUENCE KAIGFMPNLV AYPKPSNSKK YARDIVYGTI YLGGKPDQPA VIKTTFNQET DATA SEQUENCE GCEYSITFDF SWSKTYENVE FETTSFTFSY IAQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 182 D HA 0.000 nan 4.640 nan 0.000 0.175 182 D C 0.000 176.243 176.300 -0.095 0.000 2.045 182 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 182 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 183 T N 0.288 114.802 114.554 -0.067 0.000 3.269 183 T HA 0.415 4.764 4.350 -0.001 0.000 0.269 183 T C 0.854 175.547 174.700 -0.012 0.000 0.993 183 T CA -0.482 61.579 62.100 -0.065 0.000 0.909 183 T CB 0.131 68.959 68.868 -0.068 0.000 1.115 183 T HN 0.127 nan 8.240 nan 0.000 0.543 184 R N 0.684 121.232 120.500 0.079 0.000 2.652 184 R HA 0.571 4.911 4.340 -0.001 0.000 0.271 184 R C -0.371 176.089 176.300 0.266 0.000 1.129 184 R CA -0.301 55.883 56.100 0.141 0.000 1.200 184 R CB 0.471 30.843 30.300 0.121 0.000 1.146 184 R HN 0.163 nan 8.270 nan 0.000 0.581 185 T N 1.643 116.245 114.554 0.081 0.000 2.841 185 T HA 0.307 4.657 4.350 -0.001 0.000 0.285 185 T C -1.358 173.124 174.700 -0.363 0.000 0.991 185 T CA -0.591 61.460 62.100 -0.082 0.000 0.966 185 T CB 1.186 69.890 68.868 -0.273 0.000 0.962 185 T HN 0.097 nan 8.240 nan 0.000 0.438 186 L N 6.326 127.181 121.223 -0.613 0.000 2.282 186 L HA 0.841 5.181 4.340 -0.001 0.000 0.288 186 L C -1.225 175.260 176.870 -0.642 0.000 1.033 186 L CA -0.255 53.903 54.840 -1.136 0.000 0.807 186 L CB 0.416 41.480 42.059 -1.658 0.000 1.209 186 L HN 0.761 nan 8.230 nan 0.000 0.423 187 W N 2.847 123.672 121.300 -0.793 0.000 3.018 187 W HA 0.500 5.159 4.660 -0.001 0.000 0.352 187 W C 0.023 176.502 176.519 -0.067 0.000 1.230 187 W CA -0.552 56.600 57.345 -0.323 0.000 1.162 187 W CB 0.254 29.660 29.460 -0.089 0.000 1.483 187 W HN 0.491 nan 8.180 nan 0.000 0.584 188 T N -1.414 113.325 114.554 0.308 0.000 3.107 188 T HA 0.322 4.672 4.350 -0.001 0.000 0.249 188 T C 0.761 175.321 174.700 -0.232 0.000 1.096 188 T CA 0.974 63.205 62.100 0.218 0.000 1.012 188 T CB -1.015 67.998 68.868 0.242 0.000 0.977 188 T HN 1.630 nan 8.240 nan 0.000 0.527 189 T N -0.815 113.128 114.554 -1.018 0.000 0.541 189 T HA -0.080 4.270 4.350 -0.001 0.000 0.774 189 T C -3.006 171.116 174.700 -0.964 0.000 0.992 189 T CA -0.164 61.067 62.100 -1.448 0.000 4.077 189 T CB -1.506 67.052 68.868 -0.517 0.000 2.303 189 T HN 0.232 nan 8.240 nan 0.000 0.398 190 P HA 0.301 nan 4.420 nan 0.000 0.288 190 P C -0.162 176.998 177.300 -0.232 0.000 1.682 190 P CA 0.155 63.007 63.100 -0.413 0.000 1.270 190 P CB -0.223 31.290 31.700 -0.313 0.000 1.596 191 D N -0.222 120.038 120.400 -0.233 0.000 2.469 191 D HA 0.147 4.787 4.640 -0.001 0.000 0.278 191 D C 0.939 177.158 176.300 -0.136 0.000 1.231 191 D CA -0.078 53.828 54.000 -0.157 0.000 1.075 191 D CB -0.426 40.278 40.800 -0.160 0.000 1.121 191 D HN -0.135 nan 8.370 nan 0.000 0.571 192 T N -4.177 110.309 114.554 -0.114 0.000 3.182 192 T HA 0.237 4.586 4.350 -0.001 0.000 0.277 192 T C 0.464 175.099 174.700 -0.108 0.000 1.013 192 T CA -0.530 61.513 62.100 -0.096 0.000 0.900 192 T CB -0.607 68.221 68.868 -0.068 0.000 1.098 192 T HN 0.345 nan 8.240 nan 0.000 0.543 193 S N 3.128 118.741 115.700 -0.145 0.000 2.531 193 S HA 0.332 4.801 4.470 -0.001 0.000 0.279 193 S C -2.498 172.021 174.600 -0.136 0.000 1.305 193 S CA -1.139 56.970 58.200 -0.152 0.000 1.058 193 S CB 0.021 63.090 63.200 -0.219 0.000 0.899 193 S HN 0.174 nan 8.310 nan 0.000 0.493 194 P HA 0.103 nan 4.420 nan 0.000 0.264 194 P C -0.218 177.041 177.300 -0.068 0.000 1.183 194 P CA 0.246 63.297 63.100 -0.082 0.000 0.763 194 P CB 0.240 31.892 31.700 -0.080 0.000 0.807 195 N N 0.914 119.590 118.700 -0.040 0.000 2.081 195 N HA 0.099 4.838 4.740 -0.001 0.000 0.230 195 N C -1.028 174.491 175.510 0.015 0.000 1.351 195 N CA -0.132 52.920 53.050 0.003 0.000 0.840 195 N CB -0.299 38.201 38.487 0.022 0.000 1.189 195 N HN 0.306 nan 8.380 nan 0.000 0.503 196 C N 0.182 119.476 119.300 -0.010 0.000 2.994 196 C HA 0.780 5.240 4.460 -0.001 0.000 0.305 196 C C -1.157 173.816 174.990 -0.029 0.000 1.251 196 C CA -0.042 58.969 59.018 -0.011 0.000 1.478 196 C CB 1.179 28.917 27.740 -0.002 0.000 1.922 196 C HN 0.362 nan 8.230 nan 0.000 0.472 197 T N 5.354 119.893 114.554 -0.024 0.000 2.864 197 T HA 0.419 4.769 4.350 -0.001 0.000 0.310 197 T C 0.794 175.478 174.700 -0.026 0.000 1.040 197 T CA -0.180 61.902 62.100 -0.030 0.000 0.977 197 T CB 0.839 69.695 68.868 -0.019 0.000 0.976 197 T HN 0.581 nan 8.240 nan 0.000 0.459 198 I N 1.154 121.694 120.570 -0.049 0.000 2.685 198 I HA 0.213 4.382 4.170 -0.001 0.000 0.251 198 I C 2.244 178.373 176.117 0.020 0.000 1.102 198 I CA 0.345 61.615 61.300 -0.049 0.000 1.442 198 I CB 0.016 37.890 38.000 -0.211 0.000 1.194 198 I HN 0.643 nan 8.210 nan 0.000 0.448 199 A N -0.262 122.572 122.820 0.024 0.000 2.074 199 A HA 0.236 4.556 4.320 -0.001 0.000 0.200 199 A C 0.605 178.183 177.584 -0.009 0.000 1.335 199 A CA 0.044 52.105 52.037 0.040 0.000 0.922 199 A CB 0.282 19.294 19.000 0.020 0.000 0.972 199 A HN 0.471 nan 8.150 nan 0.000 0.475 200 Q N -0.675 119.108 119.800 -0.028 0.000 2.511 200 Q HA 0.459 4.799 4.340 -0.001 0.000 0.289 200 Q C -1.698 174.280 176.000 -0.037 0.000 1.021 200 Q CA -0.863 54.920 55.803 -0.034 0.000 0.785 200 Q CB 0.686 29.397 28.738 -0.044 0.000 1.472 200 Q HN -0.001 nan 8.270 nan 0.000 0.411 201 D N 1.782 122.163 120.400 -0.031 0.000 2.581 201 D HA -0.056 4.584 4.640 -0.001 0.000 0.238 201 D C -0.317 175.959 176.300 -0.039 0.000 1.145 201 D CA 0.786 54.769 54.000 -0.029 0.000 0.866 201 D CB 0.414 41.200 40.800 -0.022 0.000 1.151 201 D HN 0.511 nan 8.370 nan 0.000 0.500 202 K N 2.893 123.271 120.400 -0.037 0.000 3.077 202 K HA -0.198 4.121 4.320 -0.001 0.000 0.264 202 K C 0.019 176.576 176.600 -0.071 0.000 1.008 202 K CA 1.016 57.275 56.287 -0.046 0.000 0.740 202 K CB -1.439 31.038 32.500 -0.039 0.000 1.273 202 K HN 0.747 nan 8.250 nan 0.000 0.477 203 D N -0.930 119.423 120.400 -0.080 0.000 2.340 203 D HA -0.002 4.638 4.640 -0.001 0.000 0.220 203 D C 0.407 176.629 176.300 -0.131 0.000 1.039 203 D CA 0.370 54.302 54.000 -0.113 0.000 0.866 203 D CB 0.229 40.965 40.800 -0.106 0.000 0.913 203 D HN 0.293 nan 8.370 nan 0.000 0.523 204 S N -1.660 113.977 115.700 -0.104 0.000 2.615 204 S HA 0.565 5.035 4.470 -0.001 0.000 0.269 204 S C -1.189 173.371 174.600 -0.066 0.000 1.161 204 S CA -1.229 56.913 58.200 -0.097 0.000 0.817 204 S CB 2.193 65.323 63.200 -0.116 0.000 1.131 204 S HN 0.033 nan 8.310 nan 0.000 0.467 205 K N 1.097 121.464 120.400 -0.053 0.000 2.507 205 K HA 0.639 4.959 4.320 -0.001 0.000 0.253 205 K C -1.582 175.010 176.600 -0.013 0.000 0.969 205 K CA -0.800 55.464 56.287 -0.039 0.000 0.908 205 K CB 0.839 33.308 32.500 -0.052 0.000 1.127 205 K HN 0.702 nan 8.250 nan 0.000 0.437 206 L N 3.726 124.955 121.223 0.010 0.000 2.276 206 L HA 0.539 4.878 4.340 -0.001 0.000 0.286 206 L C -0.940 175.964 176.870 0.057 0.000 1.061 206 L CA 0.423 55.285 54.840 0.036 0.000 0.807 206 L CB 1.507 43.602 42.059 0.059 0.000 1.177 206 L HN 0.717 nan 8.230 nan 0.000 0.429 207 T N 6.779 121.370 114.554 0.061 0.000 2.772 207 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 207 T C -0.975 173.814 174.700 0.148 0.000 0.994 207 T CA -0.187 61.960 62.100 0.079 0.000 0.951 207 T CB 0.789 69.682 68.868 0.042 0.000 0.933 207 T HN 0.477 nan 8.240 nan 0.000 0.447 208 L N 4.945 126.322 121.223 0.257 0.000 2.409 208 L HA 0.771 5.110 4.340 -0.001 0.000 0.272 208 L C -1.434 175.714 176.870 0.462 0.000 0.980 208 L CA -0.642 54.416 54.840 0.364 0.000 0.826 208 L CB 1.884 44.212 42.059 0.447 0.000 1.268 208 L HN 0.418 nan 8.230 nan 0.000 0.407 209 V N 6.341 126.477 119.914 0.370 0.000 2.483 209 V HA 0.512 4.632 4.120 -0.001 0.000 0.297 209 V C -0.432 175.806 176.094 0.241 0.000 1.027 209 V CA -0.475 62.027 62.300 0.337 0.000 0.855 209 V CB 1.625 33.631 31.823 0.305 0.000 0.995 209 V HN 0.609 nan 8.190 nan 0.000 0.424 210 L N 4.275 125.631 121.223 0.222 0.000 2.325 210 L HA 0.683 5.023 4.340 -0.001 0.000 0.281 210 L C -0.115 176.885 176.870 0.217 0.000 1.004 210 L CA -0.187 54.787 54.840 0.223 0.000 0.823 210 L CB 2.135 44.427 42.059 0.389 0.000 1.236 210 L HN 0.549 nan 8.230 nan 0.000 0.415 211 T N 2.255 116.866 114.554 0.095 0.000 2.824 211 T HA 0.257 4.607 4.350 -0.001 0.000 0.282 211 T C -0.401 174.224 174.700 -0.125 0.000 0.993 211 T CA -0.651 61.485 62.100 0.060 0.000 0.967 211 T CB 2.039 70.893 68.868 -0.023 0.000 0.960 211 T HN 0.384 nan 8.240 nan 0.000 0.441 212 K N 1.953 122.215 120.400 -0.229 0.000 2.276 212 K HA 0.377 4.696 4.320 -0.001 0.000 0.285 212 K C -0.796 175.634 176.600 -0.283 0.000 1.062 212 K CA -0.537 55.461 56.287 -0.482 0.000 0.918 212 K CB 0.188 32.177 32.500 -0.851 0.000 1.055 212 K HN 0.656 nan 8.250 nan 0.000 0.477 213 C N 4.992 124.134 119.300 -0.265 0.000 2.842 213 C HA 0.451 4.911 4.460 -0.001 0.000 0.311 213 C C 0.942 175.821 174.990 -0.185 0.000 1.312 213 C CA -0.321 58.585 59.018 -0.187 0.000 1.651 213 C CB -1.043 26.602 27.740 -0.158 0.000 1.826 213 C HN 1.210 nan 8.230 nan 0.000 0.491 214 G N 2.247 110.932 108.800 -0.192 0.000 2.561 214 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.289 214 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.289 214 G C 1.299 176.087 174.900 -0.187 0.000 1.169 214 G CA 0.588 45.589 45.100 -0.165 0.000 0.980 214 G HN 0.645 nan 8.290 nan 0.000 0.550 215 S N 0.668 116.280 115.700 -0.147 0.000 2.547 215 S HA 0.151 4.621 4.470 -0.001 0.000 0.235 215 S C 0.980 175.482 174.600 -0.164 0.000 0.980 215 S CA 2.095 60.212 58.200 -0.138 0.000 0.941 215 S CB -0.270 62.871 63.200 -0.099 0.000 0.763 215 S HN 0.543 nan 8.310 nan 0.000 0.532 216 Q N 0.357 120.035 119.800 -0.203 0.000 2.394 216 Q HA 0.486 4.825 4.340 -0.001 0.000 0.273 216 Q C -1.415 174.360 176.000 -0.376 0.000 1.089 216 Q CA -0.827 54.824 55.803 -0.252 0.000 0.812 216 Q CB 1.687 30.318 28.738 -0.178 0.000 1.353 216 Q HN 0.196 nan 8.270 nan 0.000 0.438 217 I N 2.647 122.869 120.570 -0.581 0.000 2.354 217 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 217 I C -0.556 175.238 176.117 -0.539 0.000 0.989 217 I CA -0.713 60.182 61.300 -0.675 0.000 1.188 217 I CB 1.145 38.456 38.000 -1.147 0.000 1.342 217 I HN 0.487 nan 8.210 nan 0.000 0.457 218 L N 7.037 128.054 121.223 -0.343 0.000 2.265 218 L HA 0.713 5.053 4.340 -0.001 0.000 0.288 218 L C -0.040 176.666 176.870 -0.273 0.000 1.058 218 L CA 0.057 54.735 54.840 -0.271 0.000 0.809 218 L CB 0.918 42.870 42.059 -0.179 0.000 1.179 218 L HN 0.703 nan 8.230 nan 0.000 0.429 219 A N 5.078 127.640 122.820 -0.429 0.000 2.350 219 A HA 0.651 4.970 4.320 -0.001 0.000 0.324 219 A C -0.930 176.410 177.584 -0.407 0.000 1.118 219 A CA -0.730 51.025 52.037 -0.469 0.000 0.783 219 A CB 0.918 19.330 19.000 -0.981 0.000 1.236 219 A HN 0.753 nan 8.150 nan 0.000 0.457 220 N N 1.266 119.905 118.700 -0.102 0.000 2.352 220 N HA 0.540 5.280 4.740 -0.001 0.000 0.291 220 N C -2.159 173.445 175.510 0.158 0.000 1.040 220 N CA -0.125 52.938 53.050 0.022 0.000 0.864 220 N CB 2.084 40.602 38.487 0.051 0.000 1.440 220 N HN 0.585 nan 8.380 nan 0.000 0.483 221 V N 2.263 122.314 119.914 0.228 0.000 2.971 221 V HA 0.789 4.909 4.120 -0.001 0.000 0.309 221 V C -1.009 175.202 176.094 0.196 0.000 1.130 221 V CA -0.241 62.183 62.300 0.207 0.000 0.964 221 V CB 2.074 34.007 31.823 0.184 0.000 1.029 221 V HN 0.902 nan 8.190 nan 0.000 0.427 222 S N 5.569 121.352 115.700 0.138 0.000 2.625 222 S HA 0.895 5.365 4.470 -0.001 0.000 0.271 222 S C -1.569 173.096 174.600 0.109 0.000 1.161 222 S CA -0.780 57.506 58.200 0.144 0.000 0.820 222 S CB 1.842 65.110 63.200 0.113 0.000 1.137 222 S HN 1.502 nan 8.310 nan 0.000 0.470 223 L N 0.444 121.727 121.223 0.100 0.000 2.445 223 L HA 0.765 5.104 4.340 -0.001 0.000 0.262 223 L C -1.990 174.906 176.870 0.044 0.000 0.974 223 L CA -0.630 54.239 54.840 0.049 0.000 0.822 223 L CB 1.769 43.807 42.059 -0.035 0.000 1.339 223 L HN 0.905 nan 8.230 nan 0.000 0.409 224 I N 5.089 125.672 120.570 0.022 0.000 2.439 224 I HA 0.423 4.592 4.170 -0.001 0.000 0.283 224 I C -0.884 175.240 176.117 0.011 0.000 1.023 224 I CA -0.839 60.476 61.300 0.024 0.000 1.100 224 I CB 1.968 39.965 38.000 -0.004 0.000 1.238 224 I HN 0.251 nan 8.210 nan 0.000 0.445 225 V N 6.840 126.792 119.914 0.063 0.000 2.432 225 V HA 0.134 4.254 4.120 -0.001 0.000 0.275 225 V C 0.864 176.937 176.094 -0.036 0.000 1.043 225 V CA -0.361 61.934 62.300 -0.010 0.000 0.925 225 V CB 1.566 33.386 31.823 -0.005 0.000 0.985 225 V HN 0.678 nan 8.190 nan 0.000 0.466 226 V N 1.401 121.173 119.914 -0.238 0.000 3.645 226 V HA 0.810 4.929 4.120 -0.001 0.000 0.275 226 V C 0.508 176.038 176.094 -0.940 0.000 1.356 226 V CA 0.766 62.758 62.300 -0.514 0.000 1.051 226 V CB 0.111 31.774 31.823 -0.266 0.000 0.828 226 V HN 0.970 nan 8.190 nan 0.000 0.441 227 A N -1.180 121.293 122.820 -0.578 0.000 2.581 227 A HA 0.859 5.178 4.320 -0.001 0.000 0.290 227 A C 0.296 177.795 177.584 -0.141 0.000 1.119 227 A CA 0.067 51.881 52.037 -0.371 0.000 0.670 227 A CB 0.625 19.492 19.000 -0.222 0.000 1.280 227 A HN 2.001 nan 8.150 nan 0.000 0.425 228 G N -0.044 108.717 108.800 -0.066 0.000 2.681 228 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.220 228 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.220 228 G C 0.771 175.619 174.900 -0.086 0.000 1.353 228 G CA 0.794 45.853 45.100 -0.069 0.000 0.872 228 G HN 1.430 nan 8.290 nan 0.000 0.557 229 K N -1.177 119.106 120.400 -0.195 0.000 2.074 229 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 229 K C 1.782 178.076 176.600 -0.510 0.000 1.048 229 K CA 2.503 58.559 56.287 -0.384 0.000 0.926 229 K CB -0.240 31.912 32.500 -0.580 0.000 0.713 229 K HN 0.518 nan 8.250 nan 0.000 0.444 230 Y N -0.915 119.307 120.300 -0.130 0.000 2.524 230 Y HA 0.074 4.624 4.550 -0.001 0.000 0.266 230 Y C 1.736 177.574 175.900 -0.103 0.000 1.180 230 Y CA -0.044 57.935 58.100 -0.201 0.000 1.244 230 Y CB -0.171 37.903 38.460 -0.643 0.000 1.125 230 Y HN 0.261 nan 8.280 nan 0.000 0.524 231 H N -0.159 118.877 119.070 -0.058 0.000 2.299 231 H HA 0.007 4.562 4.556 -0.001 0.000 0.302 231 H C -0.068 175.266 175.328 0.011 0.000 1.078 231 H CA 0.915 56.947 56.048 -0.026 0.000 1.323 231 H CB 0.411 30.144 29.762 -0.048 0.000 1.381 231 H HN -0.063 nan 8.280 nan 0.000 0.498 232 I N 2.768 123.272 120.570 -0.110 0.000 2.410 232 I HA 0.176 4.346 4.170 -0.001 0.000 0.286 232 I C -0.440 175.665 176.117 -0.020 0.000 1.009 232 I CA -0.758 60.441 61.300 -0.168 0.000 1.111 232 I CB 1.569 39.434 38.000 -0.225 0.000 1.262 232 I HN 0.145 nan 8.210 nan 0.000 0.443 233 I N 5.951 126.535 120.570 0.024 0.000 2.365 233 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 233 I C 0.317 176.515 176.117 0.135 0.000 1.004 233 I CA -0.205 61.174 61.300 0.132 0.000 1.311 233 I CB 0.933 39.021 38.000 0.146 0.000 1.401 233 I HN 0.500 nan 8.210 nan 0.000 0.491 234 N N 5.420 124.215 118.700 0.159 0.000 2.609 234 N HA 0.229 4.968 4.740 -0.001 0.000 0.268 234 N C -0.099 175.507 175.510 0.160 0.000 1.106 234 N CA -0.246 52.884 53.050 0.134 0.000 0.823 234 N CB 0.599 39.130 38.487 0.074 0.000 1.263 234 N HN 0.466 nan 8.380 nan 0.000 0.533 235 N N 1.362 120.181 118.700 0.198 0.000 2.461 235 N HA 0.069 4.809 4.740 -0.001 0.000 0.188 235 N C 1.077 176.647 175.510 0.101 0.000 1.134 235 N CA 0.343 53.499 53.050 0.177 0.000 0.878 235 N CB 0.763 39.382 38.487 0.219 0.000 0.972 235 N HN 0.432 nan 8.380 nan 0.000 0.456 236 K N -0.180 120.270 120.400 0.083 0.000 2.067 236 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 236 K C 2.079 178.706 176.600 0.045 0.000 1.048 236 K CA 1.440 57.759 56.287 0.053 0.000 0.954 236 K CB 0.018 32.546 32.500 0.046 0.000 0.737 236 K HN 0.272 nan 8.250 nan 0.000 0.444 237 T N -1.292 113.291 114.554 0.049 0.000 3.014 237 T HA 0.012 4.361 4.350 -0.001 0.000 0.263 237 T C 0.522 175.245 174.700 0.039 0.000 1.078 237 T CA 0.544 62.666 62.100 0.036 0.000 1.135 237 T CB -0.087 68.799 68.868 0.030 0.000 0.895 237 T HN -0.003 nan 8.240 nan 0.000 0.480 238 N N 1.966 120.702 118.700 0.060 0.000 2.752 238 N HA 0.311 5.050 4.740 -0.001 0.000 0.260 238 N C -2.406 173.155 175.510 0.085 0.000 1.562 238 N CA -1.442 51.646 53.050 0.063 0.000 0.788 238 N CB 1.951 40.477 38.487 0.065 0.000 1.192 238 N HN 0.173 nan 8.380 nan 0.000 0.503 239 P HA -0.182 nan 4.420 nan 0.000 0.225 239 P C 0.828 178.148 177.300 0.033 0.000 1.148 239 P CA 1.147 64.279 63.100 0.054 0.000 0.779 239 P CB 0.469 32.186 31.700 0.028 0.000 0.780 240 E N 0.776 120.995 120.200 0.031 0.000 2.285 240 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 240 E C 0.878 177.491 176.600 0.022 0.000 0.997 240 E CA 0.259 56.665 56.400 0.011 0.000 0.845 240 E CB -0.781 28.927 29.700 0.012 0.000 0.782 240 E HN 0.331 nan 8.360 nan 0.000 0.491 241 I N 2.183 122.806 120.570 0.088 0.000 2.293 241 I HA 0.099 4.269 4.170 -0.001 0.000 0.299 241 I C 0.823 177.021 176.117 0.134 0.000 1.153 241 I CA 0.175 61.587 61.300 0.186 0.000 1.302 241 I CB 0.189 38.344 38.000 0.257 0.000 1.460 241 I HN -0.091 nan 8.210 nan 0.000 0.552 242 K N 3.257 123.508 120.400 -0.248 0.000 2.517 242 K HA 0.198 4.518 4.320 -0.001 0.000 0.210 242 K C -0.211 175.551 176.600 -1.397 0.000 1.166 242 K CA -0.046 55.610 56.287 -1.051 0.000 1.030 242 K CB 0.856 32.967 32.500 -0.650 0.000 0.974 242 K HN 0.648 nan 8.250 nan 0.000 0.585 243 S N 0.098 115.390 115.700 -0.681 0.000 2.578 243 S HA 0.683 5.153 4.470 -0.001 0.000 0.272 243 S C -1.157 173.348 174.600 -0.157 0.000 1.145 243 S CA -1.103 56.826 58.200 -0.452 0.000 0.835 243 S CB 1.086 64.089 63.200 -0.329 0.000 1.104 243 S HN 0.169 nan 8.310 nan 0.000 0.458 244 F N -1.790 118.022 119.950 -0.231 0.000 2.741 244 F HA 0.900 5.426 4.527 -0.001 0.000 0.313 244 F C -1.141 174.592 175.800 -0.112 0.000 1.153 244 F CA -0.823 56.965 58.000 -0.352 0.000 0.931 244 F CB 1.152 39.552 39.000 -1.000 0.000 1.335 244 F HN 0.646 nan 8.300 nan 0.000 0.460 245 T N 2.066 116.730 114.554 0.184 0.000 2.900 245 T HA 0.724 5.074 4.350 -0.001 0.000 0.295 245 T C -1.084 173.755 174.700 0.232 0.000 1.044 245 T CA -0.499 61.688 62.100 0.145 0.000 0.995 245 T CB 1.893 70.779 68.868 0.030 0.000 1.072 245 T HN 0.643 nan 8.240 nan 0.000 0.473 246 I N 2.516 123.240 120.570 0.257 0.000 2.447 246 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 246 I C -0.439 175.764 176.117 0.143 0.000 1.023 246 I CA -0.813 60.634 61.300 0.246 0.000 1.083 246 I CB 1.865 40.105 38.000 0.400 0.000 1.245 246 I HN 0.318 nan 8.210 nan 0.000 0.434 247 K N 6.478 126.898 120.400 0.034 0.000 2.270 247 K HA 0.676 4.996 4.320 -0.001 0.000 0.255 247 K C -1.442 175.079 176.600 -0.132 0.000 0.936 247 K CA -0.849 55.396 56.287 -0.071 0.000 0.809 247 K CB 2.437 34.886 32.500 -0.084 0.000 1.131 247 K HN 0.260 nan 8.250 nan 0.000 0.427 248 L N 4.039 125.128 121.223 -0.224 0.000 2.319 248 L HA 0.436 4.776 4.340 -0.001 0.000 0.281 248 L C -0.910 175.588 176.870 -0.620 0.000 1.005 248 L CA -0.239 54.331 54.840 -0.450 0.000 0.828 248 L CB 1.110 42.917 42.059 -0.420 0.000 1.227 248 L HN 0.420 nan 8.230 nan 0.000 0.415 249 L N 3.775 124.605 121.223 -0.654 0.000 2.322 249 L HA 0.618 4.958 4.340 -0.001 0.000 0.281 249 L C -0.936 175.581 176.870 -0.588 0.000 1.014 249 L CA -0.422 54.148 54.840 -0.451 0.000 0.815 249 L CB 1.274 43.209 42.059 -0.207 0.000 1.247 249 L HN 0.312 nan 8.230 nan 0.000 0.421 250 F N 0.964 120.995 119.950 0.134 0.000 2.546 250 F HA 0.421 4.947 4.527 -0.001 0.000 0.320 250 F C 0.403 176.332 175.800 0.215 0.000 1.076 250 F CA -0.995 57.132 58.000 0.212 0.000 0.928 250 F CB 1.470 40.664 39.000 0.322 0.000 1.189 250 F HN 0.522 nan 8.300 nan 0.000 0.465 251 N N 1.081 120.020 118.700 0.399 0.000 2.418 251 N HA 0.166 4.905 4.740 -0.001 0.000 0.283 251 N C 0.569 176.290 175.510 0.353 0.000 1.267 251 N CA -0.669 52.544 53.050 0.271 0.000 0.975 251 N CB 0.249 38.845 38.487 0.182 0.000 1.167 251 N HN 0.686 nan 8.380 nan 0.000 0.581 252 K N -1.488 119.058 120.400 0.243 0.000 2.360 252 K HA -0.024 4.295 4.320 -0.001 0.000 0.201 252 K C 0.107 176.917 176.600 0.349 0.000 1.046 252 K CA 1.117 57.574 56.287 0.283 0.000 0.945 252 K CB -0.276 32.319 32.500 0.158 0.000 0.750 252 K HN 0.314 nan 8.250 nan 0.000 0.464 253 N N 0.380 119.257 118.700 0.295 0.000 2.280 253 N HA 0.059 4.799 4.740 -0.001 0.000 0.192 253 N C 0.649 176.347 175.510 0.314 0.000 1.109 253 N CA 0.871 54.082 53.050 0.268 0.000 0.855 253 N CB 1.144 39.761 38.487 0.216 0.000 0.974 253 N HN 0.547 nan 8.380 nan 0.000 0.482 254 G N -0.109 108.913 108.800 0.370 0.000 2.141 254 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.242 254 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.242 254 G C -0.086 175.194 174.900 0.634 0.000 0.982 254 G CA 0.067 45.364 45.100 0.328 0.000 0.662 254 G HN 0.172 nan 8.290 nan 0.000 0.527 255 V N 1.492 121.730 119.914 0.540 0.000 2.498 255 V HA 0.536 4.656 4.120 -0.001 0.000 0.279 255 V C 0.988 177.353 176.094 0.451 0.000 1.048 255 V CA -0.630 61.898 62.300 0.380 0.000 0.967 255 V CB 1.538 33.420 31.823 0.099 0.000 0.988 255 V HN 0.454 nan 8.190 nan 0.000 0.473 256 L N 6.524 128.002 121.223 0.425 0.000 2.455 256 L HA 0.256 4.595 4.340 -0.001 0.000 0.272 256 L C -0.162 176.712 176.870 0.006 0.000 1.174 256 L CA 0.722 55.633 54.840 0.118 0.000 0.869 256 L CB 0.179 42.269 42.059 0.052 0.000 1.130 256 L HN 0.474 nan 8.230 nan 0.000 0.474 257 L N 4.628 125.800 121.223 -0.085 0.000 2.350 257 L HA 0.209 4.548 4.340 -0.001 0.000 0.275 257 L C 1.129 177.959 176.870 -0.067 0.000 1.099 257 L CA -0.452 54.357 54.840 -0.051 0.000 0.808 257 L CB 0.808 42.838 42.059 -0.049 0.000 1.149 257 L HN 0.626 nan 8.230 nan 0.000 0.442 258 D N 1.195 121.574 120.400 -0.034 0.000 2.190 258 D HA -0.214 4.425 4.640 -0.001 0.000 0.200 258 D C 1.492 177.769 176.300 -0.038 0.000 0.992 258 D CA 1.788 55.772 54.000 -0.028 0.000 0.854 258 D CB 0.067 40.859 40.800 -0.014 0.000 0.936 258 D HN 0.730 nan 8.370 nan 0.000 0.462 259 N N -1.157 117.516 118.700 -0.044 0.000 2.449 259 N HA 0.013 4.753 4.740 -0.001 0.000 0.191 259 N C -0.037 175.434 175.510 -0.065 0.000 1.161 259 N CA -0.172 52.851 53.050 -0.044 0.000 0.863 259 N CB 0.412 38.877 38.487 -0.036 0.000 0.980 259 N HN -0.170 nan 8.380 nan 0.000 0.458 260 S N 0.608 116.249 115.700 -0.097 0.000 2.600 260 S HA 0.063 4.532 4.470 -0.001 0.000 0.265 260 S C 0.815 175.366 174.600 -0.082 0.000 1.325 260 S CA -0.644 57.478 58.200 -0.130 0.000 1.002 260 S CB 0.826 63.894 63.200 -0.220 0.000 0.921 260 S HN 0.346 nan 8.310 nan 0.000 0.554 261 N N 0.079 118.741 118.700 -0.063 0.000 2.244 261 N HA -0.011 4.728 4.740 -0.001 0.000 0.183 261 N C 0.206 175.700 175.510 -0.028 0.000 1.016 261 N CA 0.313 53.348 53.050 -0.026 0.000 0.866 261 N CB -0.179 38.314 38.487 0.011 0.000 0.980 261 N HN 0.398 nan 8.380 nan 0.000 0.430 262 L N 1.134 122.324 121.223 -0.054 0.000 2.367 262 L HA 0.345 4.684 4.340 -0.001 0.000 0.275 262 L C 0.632 177.481 176.870 -0.034 0.000 1.129 262 L CA -0.280 54.531 54.840 -0.049 0.000 0.839 262 L CB 0.262 42.245 42.059 -0.127 0.000 1.133 262 L HN 0.033 nan 8.230 nan 0.000 0.453 263 G N 3.711 112.526 108.800 0.024 0.000 2.467 263 G HA2 0.179 4.138 3.960 -0.001 0.000 0.257 263 G HA3 0.179 4.138 3.960 -0.001 0.000 0.257 263 G C 0.428 175.387 174.900 0.098 0.000 1.227 263 G CA -0.477 44.656 45.100 0.054 0.000 0.835 263 G HN 0.862 nan 8.290 nan 0.000 0.556 264 K N 1.633 122.082 120.400 0.083 0.000 2.217 264 K HA -0.034 4.286 4.320 -0.001 0.000 0.202 264 K C 2.784 179.469 176.600 0.142 0.000 1.051 264 K CA 0.968 57.328 56.287 0.121 0.000 0.952 264 K CB 0.006 32.542 32.500 0.060 0.000 0.736 264 K HN 0.497 nan 8.250 nan 0.000 0.453 265 A N 0.800 123.684 122.820 0.107 0.000 1.958 265 A HA -0.195 4.125 4.320 -0.001 0.000 0.221 265 A C 1.059 178.564 177.584 -0.131 0.000 1.178 265 A CA 1.538 53.576 52.037 0.001 0.000 0.642 265 A CB -0.461 18.595 19.000 0.094 0.000 0.816 265 A HN 0.381 nan 8.150 nan 0.000 0.453 266 Y N -2.943 117.442 120.300 0.141 0.000 2.706 266 Y HA 0.210 4.760 4.550 -0.001 0.000 0.255 266 Y C 0.035 176.088 175.900 0.254 0.000 1.163 266 Y CA -0.985 57.203 58.100 0.147 0.000 1.174 266 Y CB 0.242 38.744 38.460 0.071 0.000 1.200 266 Y HN 0.532 nan 8.280 nan 0.000 0.544 267 W N 3.067 124.477 121.300 0.184 0.000 2.311 267 W HA 0.441 5.100 4.660 -0.001 0.000 0.317 267 W C -1.154 175.504 176.519 0.232 0.000 1.065 267 W CA 0.009 57.478 57.345 0.207 0.000 1.364 267 W CB 0.595 30.182 29.460 0.213 0.000 1.233 267 W HN 0.088 nan 8.180 nan 0.000 0.409 268 N N 3.575 122.178 118.700 -0.161 0.000 3.116 268 N HA 0.311 5.051 4.740 -0.001 0.000 0.244 268 N C -1.408 173.880 175.510 -0.369 0.000 1.485 268 N CA -0.559 52.396 53.050 -0.158 0.000 0.884 268 N CB 1.015 39.560 38.487 0.096 0.000 1.415 268 N HN 0.104 nan 8.380 nan 0.000 0.524 269 F N 1.440 121.261 119.950 -0.214 0.000 2.496 269 F HA 0.274 4.800 4.527 -0.001 0.000 0.344 269 F C 1.669 177.336 175.800 -0.221 0.000 1.155 269 F CA 0.049 57.846 58.000 -0.337 0.000 1.302 269 F CB 0.464 39.284 39.000 -0.300 0.000 1.159 269 F HN 0.213 nan 8.300 nan 0.000 0.595 270 R N 1.244 121.583 120.500 -0.267 0.000 2.490 270 R HA 0.383 4.722 4.340 -0.001 0.000 0.280 270 R C -0.796 175.414 176.300 -0.150 0.000 1.077 270 R CA -0.068 55.767 56.100 -0.440 0.000 1.065 270 R CB 0.788 30.361 30.300 -1.212 0.000 1.003 270 R HN 0.623 nan 8.270 nan 0.000 0.470 271 S N 3.025 118.724 115.700 -0.001 0.000 2.721 271 S HA 0.445 4.915 4.470 -0.001 0.000 0.264 271 S C 0.170 174.825 174.600 0.092 0.000 1.161 271 S CA 0.276 58.493 58.200 0.029 0.000 1.113 271 S CB 0.635 63.875 63.200 0.066 0.000 1.079 271 S HN 1.122 nan 8.310 nan 0.000 0.479 272 G N 5.027 113.853 108.800 0.042 0.000 2.596 272 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.304 272 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.304 272 G C 0.348 175.402 174.900 0.257 0.000 1.189 272 G CA 0.472 45.633 45.100 0.101 0.000 0.986 272 G HN 0.655 nan 8.290 nan 0.000 0.548 273 N N 1.376 120.252 118.700 0.294 0.000 2.279 273 N HA 0.431 5.170 4.740 -0.001 0.000 0.226 273 N C 0.490 176.216 175.510 0.360 0.000 1.126 273 N CA 0.998 54.289 53.050 0.401 0.000 0.846 273 N CB 0.859 39.468 38.487 0.203 0.000 1.050 273 N HN 0.547 nan 8.380 nan 0.000 0.502 274 S N -0.712 115.252 115.700 0.441 0.000 3.952 274 S HA 0.478 4.948 4.470 -0.001 0.000 0.293 274 S C -1.269 173.637 174.600 0.510 0.000 1.090 274 S CA -0.496 57.919 58.200 0.358 0.000 1.264 274 S CB 0.537 63.875 63.200 0.230 0.000 1.393 274 S HN 0.053 nan 8.310 nan 0.000 0.757 275 N N 0.493 119.391 118.700 0.330 0.000 2.381 275 N HA 0.477 5.216 4.740 -0.001 0.000 0.294 275 N C -0.822 174.781 175.510 0.154 0.000 1.216 275 N CA -0.380 52.833 53.050 0.271 0.000 0.803 275 N CB 1.388 40.010 38.487 0.225 0.000 1.372 275 N HN 0.567 nan 8.380 nan 0.000 0.500 276 V N -0.512 119.480 119.914 0.130 0.000 2.999 276 V HA 0.061 4.181 4.120 -0.001 0.000 0.307 276 V C 1.606 177.743 176.094 0.073 0.000 1.084 276 V CA -0.143 62.211 62.300 0.090 0.000 1.155 276 V CB 0.180 32.058 31.823 0.092 0.000 0.975 276 V HN 0.863 nan 8.190 nan 0.000 0.490 277 S N 1.465 117.195 115.700 0.049 0.000 2.444 277 S HA -0.225 4.244 4.470 -0.001 0.000 0.244 277 S C 1.135 175.747 174.600 0.020 0.000 1.025 277 S CA 1.969 60.187 58.200 0.031 0.000 0.995 277 S CB -0.669 62.545 63.200 0.023 0.000 0.781 277 S HN 1.066 nan 8.310 nan 0.000 0.496 278 T N -0.208 114.367 114.554 0.034 0.000 3.636 278 T HA 0.660 5.010 4.350 -0.001 0.000 0.279 278 T C -0.183 174.527 174.700 0.016 0.000 0.977 278 T CA 0.329 62.439 62.100 0.017 0.000 1.139 278 T CB 0.740 69.617 68.868 0.015 0.000 1.147 278 T HN 0.978 nan 8.240 nan 0.000 0.442 279 A N 1.350 124.201 122.820 0.051 0.000 2.372 279 A HA 0.515 4.834 4.320 -0.001 0.000 0.309 279 A C -1.042 176.586 177.584 0.073 0.000 1.013 279 A CA -1.141 50.901 52.037 0.009 0.000 0.978 279 A CB -0.715 18.245 19.000 -0.066 0.000 1.174 279 A HN 0.531 nan 8.150 nan 0.000 0.357 280 Y N 0.936 121.320 120.300 0.140 0.000 2.511 280 Y HA 0.584 5.133 4.550 -0.001 0.000 0.347 280 Y C 0.801 176.795 175.900 0.156 0.000 1.257 280 Y CA 0.397 58.625 58.100 0.214 0.000 1.469 280 Y CB 0.658 39.382 38.460 0.440 0.000 1.353 280 Y HN 0.578 nan 8.280 nan 0.000 0.617 281 E N 0.150 120.530 120.200 0.300 0.000 2.434 281 E HA 0.151 4.501 4.350 -0.001 0.000 0.207 281 E C -0.394 176.378 176.600 0.287 0.000 0.929 281 E CA 0.355 56.860 56.400 0.175 0.000 1.001 281 E CB 0.461 30.231 29.700 0.116 0.000 1.016 281 E HN 0.530 nan 8.360 nan 0.000 0.502 282 K N -0.060 120.578 120.400 0.397 0.000 2.427 282 K HA 0.663 4.982 4.320 -0.001 0.000 0.252 282 K C -0.513 176.325 176.600 0.398 0.000 0.931 282 K CA -0.615 55.877 56.287 0.341 0.000 0.793 282 K CB 2.353 34.968 32.500 0.193 0.000 1.211 282 K HN -0.119 nan 8.250 nan 0.000 0.426 283 A N 2.697 125.696 122.820 0.300 0.000 2.536 283 A HA 0.205 4.524 4.320 -0.001 0.000 0.220 283 A C 0.795 178.481 177.584 0.170 0.000 0.949 283 A CA -0.292 51.864 52.037 0.197 0.000 1.224 283 A CB -0.513 18.328 19.000 -0.264 0.000 1.202 283 A HN 0.683 nan 8.150 nan 0.000 0.448 284 I N 0.022 120.668 120.570 0.126 0.000 2.423 284 I HA -0.178 3.991 4.170 -0.001 0.000 0.254 284 I C 2.378 178.472 176.117 -0.037 0.000 1.151 284 I CA 1.645 62.941 61.300 -0.007 0.000 1.421 284 I CB -0.110 37.918 38.000 0.048 0.000 1.079 284 I HN 0.447 nan 8.210 nan 0.000 0.431 285 G N 0.062 108.898 108.800 0.059 0.000 2.679 285 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.212 285 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.212 285 G C 1.116 175.884 174.900 -0.220 0.000 1.137 285 G CA 0.148 45.206 45.100 -0.070 0.000 0.787 285 G HN 0.318 nan 8.290 nan 0.000 0.534 286 F N -0.076 119.802 119.950 -0.121 0.000 2.678 286 F HA 0.459 4.986 4.527 -0.001 0.000 0.305 286 F C 1.182 176.947 175.800 -0.059 0.000 1.090 286 F CA -0.398 57.542 58.000 -0.100 0.000 1.272 286 F CB 0.261 39.184 39.000 -0.130 0.000 1.060 286 F HN -0.067 nan 8.300 nan 0.000 0.576 287 M N 1.359 120.907 119.600 -0.086 0.000 2.250 287 M HA 0.272 4.752 4.480 -0.001 0.000 0.344 287 M C -2.413 173.879 176.300 -0.012 0.000 1.150 287 M CA -2.318 52.808 55.300 -0.291 0.000 1.147 287 M CB -0.008 31.942 32.600 -1.085 0.000 1.498 287 M HN -0.270 nan 8.290 nan 0.000 0.461 288 P HA 0.041 nan 4.420 nan 0.000 0.271 288 P C -0.217 177.275 177.300 0.320 0.000 1.220 288 P CA -0.189 63.004 63.100 0.155 0.000 0.768 288 P CB 0.199 31.864 31.700 -0.058 0.000 0.848 289 N N 3.387 122.251 118.700 0.273 0.000 2.411 289 N HA -0.039 4.700 4.740 -0.001 0.000 0.261 289 N C 0.878 176.458 175.510 0.117 0.000 1.248 289 N CA 0.337 53.445 53.050 0.097 0.000 0.885 289 N CB 0.404 38.825 38.487 -0.111 0.000 1.062 289 N HN 0.359 nan 8.380 nan 0.000 0.471 290 L N 3.897 125.226 121.223 0.176 0.000 2.291 290 L HA -0.089 4.250 4.340 -0.001 0.000 0.214 290 L C 2.136 179.040 176.870 0.056 0.000 1.120 290 L CA 0.370 55.301 54.840 0.152 0.000 0.799 290 L CB 0.056 42.201 42.059 0.143 0.000 0.925 290 L HN 0.417 nan 8.230 nan 0.000 0.446 291 V N -0.296 119.612 119.914 -0.010 0.000 2.407 291 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 291 V C 2.662 178.695 176.094 -0.102 0.000 1.041 291 V CA 1.641 63.919 62.300 -0.037 0.000 1.040 291 V CB -0.521 31.274 31.823 -0.046 0.000 0.671 291 V HN 0.446 nan 8.190 nan 0.000 0.455 292 A N -0.849 121.807 122.820 -0.273 0.000 1.898 292 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 292 A C 0.879 178.237 177.584 -0.377 0.000 1.181 292 A CA 1.402 53.127 52.037 -0.519 0.000 0.620 292 A CB -0.336 18.007 19.000 -1.095 0.000 0.819 292 A HN 0.608 nan 8.150 nan 0.000 0.442 293 Y N -0.781 119.582 120.300 0.105 0.000 2.705 293 Y HA 0.430 4.980 4.550 -0.001 0.000 0.355 293 Y C -2.938 173.032 175.900 0.118 0.000 1.039 293 Y CA -4.003 54.179 58.100 0.137 0.000 1.233 293 Y CB 0.046 38.616 38.460 0.184 0.000 1.103 293 Y HN 0.065 nan 8.280 nan 0.000 0.624 294 P HA 0.090 nan 4.420 nan 0.000 0.272 294 P C 0.026 177.396 177.300 0.117 0.000 1.223 294 P CA -0.410 62.771 63.100 0.136 0.000 0.784 294 P CB 0.981 32.746 31.700 0.108 0.000 0.923 295 K N 2.705 123.148 120.400 0.072 0.000 2.276 295 K HA 0.217 4.536 4.320 -0.001 0.000 0.259 295 K C -2.146 174.473 176.600 0.031 0.000 1.001 295 K CA -1.586 54.725 56.287 0.041 0.000 0.927 295 K CB -1.055 31.449 32.500 0.007 0.000 0.969 295 K HN 0.328 nan 8.250 nan 0.000 0.490 296 P HA -0.003 nan 4.420 nan 0.000 0.266 296 P C -0.328 176.973 177.300 0.002 0.000 1.195 296 P CA 0.338 63.441 63.100 0.004 0.000 0.768 296 P CB 0.650 32.344 31.700 -0.009 0.000 0.838 297 S N 0.916 116.616 115.700 -0.001 0.000 2.724 297 S HA 0.307 4.777 4.470 -0.001 0.000 0.278 297 S C 0.078 174.672 174.600 -0.010 0.000 1.190 297 S CA -0.684 57.515 58.200 -0.002 0.000 0.860 297 S CB 0.483 63.688 63.200 0.007 0.000 1.206 297 S HN 0.417 nan 8.310 nan 0.000 0.507 298 N N 0.305 119.000 118.700 -0.009 0.000 2.268 298 N HA 0.206 4.946 4.740 -0.001 0.000 0.204 298 N C -0.161 175.336 175.510 -0.021 0.000 1.124 298 N CA -0.204 52.836 53.050 -0.017 0.000 0.838 298 N CB -0.039 38.440 38.487 -0.014 0.000 0.994 298 N HN 0.401 nan 8.380 nan 0.000 0.489 299 S N 0.627 116.319 115.700 -0.014 0.000 2.614 299 S HA 0.092 4.561 4.470 -0.001 0.000 0.265 299 S C 0.208 174.772 174.600 -0.059 0.000 1.303 299 S CA -0.654 57.537 58.200 -0.014 0.000 1.000 299 S CB 1.317 64.529 63.200 0.019 0.000 0.935 299 S HN 0.313 nan 8.310 nan 0.000 0.551 300 K N 1.443 121.776 120.400 -0.112 0.000 2.489 300 K HA -0.007 4.312 4.320 -0.001 0.000 0.278 300 K C -0.167 176.231 176.600 -0.336 0.000 1.000 300 K CA 0.138 56.260 56.287 -0.274 0.000 1.012 300 K CB 0.342 32.569 32.500 -0.456 0.000 0.903 300 K HN 0.239 nan 8.250 nan 0.000 0.485 301 K N 4.734 124.961 120.400 -0.289 0.000 2.253 301 K HA 0.114 4.433 4.320 -0.001 0.000 0.277 301 K C -1.322 175.133 176.600 -0.242 0.000 1.053 301 K CA -0.311 55.873 56.287 -0.171 0.000 0.892 301 K CB 0.311 32.760 32.500 -0.085 0.000 1.102 301 K HN 0.415 nan 8.250 nan 0.000 0.469 302 Y N 0.747 121.076 120.300 0.049 0.000 2.320 302 Y HA 0.218 4.767 4.550 -0.001 0.000 0.324 302 Y C 1.320 177.262 175.900 0.070 0.000 1.190 302 Y CA -0.130 58.005 58.100 0.058 0.000 1.215 302 Y CB 1.582 40.083 38.460 0.068 0.000 1.221 302 Y HN 0.679 nan 8.280 nan 0.000 0.486 303 A N 2.751 125.721 122.820 0.251 0.000 2.209 303 A HA -0.079 4.241 4.320 -0.001 0.000 0.212 303 A C 2.017 179.710 177.584 0.183 0.000 1.158 303 A CA 0.673 52.811 52.037 0.168 0.000 0.742 303 A CB -0.644 18.445 19.000 0.148 0.000 0.790 303 A HN 0.874 nan 8.150 nan 0.000 0.472 304 R N 0.521 121.162 120.500 0.237 0.000 2.285 304 R HA -0.114 4.226 4.340 -0.001 0.000 0.213 304 R C 0.327 176.835 176.300 0.346 0.000 1.068 304 R CA 1.349 57.605 56.100 0.259 0.000 1.004 304 R CB -0.600 29.839 30.300 0.232 0.000 0.873 304 R HN 0.454 nan 8.270 nan 0.000 0.467 305 D N 0.911 121.494 120.400 0.305 0.000 2.324 305 D HA 0.052 4.691 4.640 -0.001 0.000 0.235 305 D C 0.367 176.622 176.300 -0.075 0.000 1.095 305 D CA 0.096 54.221 54.000 0.208 0.000 0.871 305 D CB -0.090 40.844 40.800 0.222 0.000 0.906 305 D HN 0.335 nan 8.370 nan 0.000 0.522 306 I N -0.076 120.456 120.570 -0.064 0.000 2.569 306 I HA 0.355 4.525 4.170 -0.001 0.000 0.296 306 I C -0.806 175.221 176.117 -0.150 0.000 1.028 306 I CA -1.288 59.852 61.300 -0.268 0.000 1.082 306 I CB 2.700 40.542 38.000 -0.264 0.000 1.264 306 I HN -0.307 nan 8.210 nan 0.000 0.429 307 V N 5.630 125.365 119.914 -0.298 0.000 2.483 307 V HA 0.380 4.500 4.120 -0.001 0.000 0.297 307 V C -1.080 174.877 176.094 -0.228 0.000 1.027 307 V CA -0.729 61.519 62.300 -0.087 0.000 0.855 307 V CB 1.550 33.387 31.823 0.022 0.000 0.995 307 V HN 0.436 nan 8.190 nan 0.000 0.424 308 Y N 2.153 122.419 120.300 -0.057 0.000 2.361 308 Y HA 0.792 5.342 4.550 -0.001 0.000 0.332 308 Y C 0.806 176.583 175.900 -0.206 0.000 1.101 308 Y CA 0.077 58.086 58.100 -0.153 0.000 1.137 308 Y CB 2.337 40.731 38.460 -0.110 0.000 1.207 308 Y HN 0.780 nan 8.280 nan 0.000 0.463 309 G N 0.533 109.121 108.800 -0.353 0.000 2.695 309 G HA2 0.578 4.537 3.960 -0.001 0.000 0.290 309 G HA3 0.578 4.537 3.960 -0.001 0.000 0.290 309 G C -1.581 172.980 174.900 -0.565 0.000 1.410 309 G CA -0.843 43.726 45.100 -0.885 0.000 0.844 309 G HN 0.377 nan 8.290 nan 0.000 0.478 310 T N 0.536 114.840 114.554 -0.417 0.000 2.824 310 T HA 0.585 4.935 4.350 -0.001 0.000 0.282 310 T C -0.332 174.229 174.700 -0.232 0.000 0.993 310 T CA -0.138 61.802 62.100 -0.267 0.000 0.967 310 T CB 1.216 69.995 68.868 -0.148 0.000 0.960 310 T HN 0.745 nan 8.240 nan 0.000 0.441 311 I N -0.464 119.933 120.570 -0.289 0.000 3.067 311 I HA 0.788 4.957 4.170 -0.001 0.000 0.312 311 I C -1.561 174.282 176.117 -0.457 0.000 1.073 311 I CA -1.624 59.595 61.300 -0.134 0.000 1.016 311 I CB 1.011 39.032 38.000 0.034 0.000 1.227 311 I HN 0.466 nan 8.210 nan 0.000 0.456 312 Y N 2.024 122.305 120.300 -0.033 0.000 2.376 312 Y HA 0.666 5.216 4.550 -0.001 0.000 0.340 312 Y C -0.515 175.267 175.900 -0.196 0.000 0.965 312 Y CA -0.806 57.241 58.100 -0.089 0.000 1.078 312 Y CB 1.796 40.230 38.460 -0.043 0.000 1.193 312 Y HN 0.405 nan 8.280 nan 0.000 0.452 313 L N 2.801 123.875 121.223 -0.250 0.000 2.367 313 L HA 0.351 4.691 4.340 -0.001 0.000 0.275 313 L C 1.225 177.950 176.870 -0.241 0.000 1.129 313 L CA 0.166 54.760 54.840 -0.409 0.000 0.839 313 L CB 0.439 42.065 42.059 -0.722 0.000 1.133 313 L HN 1.061 nan 8.230 nan 0.000 0.453 314 G N 2.146 110.825 108.800 -0.201 0.000 2.180 314 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.263 314 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.263 314 G C 0.968 175.828 174.900 -0.066 0.000 0.989 314 G CA 0.570 45.595 45.100 -0.125 0.000 0.692 314 G HN 1.442 nan 8.290 nan 0.000 0.526 315 G N -1.688 107.093 108.800 -0.033 0.000 2.155 315 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.257 315 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.257 315 G C 0.325 175.219 174.900 -0.011 0.000 0.983 315 G CA 1.264 46.364 45.100 0.001 0.000 0.676 315 G HN 1.108 nan 8.290 nan 0.000 0.528 316 K N 0.770 121.169 120.400 -0.002 0.000 2.234 316 K HA 0.456 4.776 4.320 -0.001 0.000 0.282 316 K C -0.762 175.859 176.600 0.035 0.000 1.039 316 K CA -2.085 54.200 56.287 -0.003 0.000 0.928 316 K CB 1.441 33.934 32.500 -0.010 0.000 1.039 316 K HN 0.073 nan 8.250 nan 0.000 0.470 317 P HA -0.152 nan 4.420 nan 0.000 0.222 317 P C -0.112 177.243 177.300 0.091 0.000 1.147 317 P CA 1.120 64.122 63.100 -0.163 0.000 0.790 317 P CB 0.293 31.892 31.700 -0.169 0.000 0.780 318 D N -1.007 119.470 120.400 0.129 0.000 2.358 318 D HA -0.022 4.617 4.640 -0.001 0.000 0.224 318 D C 0.403 176.854 176.300 0.252 0.000 1.123 318 D CA 0.030 54.136 54.000 0.177 0.000 0.833 318 D CB -0.435 40.433 40.800 0.112 0.000 0.946 318 D HN 0.221 nan 8.370 nan 0.000 0.505 319 Q N 1.451 121.421 119.800 0.284 0.000 2.773 319 Q HA 0.261 4.600 4.340 -0.001 0.000 0.373 319 Q C -2.505 173.553 176.000 0.096 0.000 0.940 319 Q CA -1.621 54.300 55.803 0.196 0.000 1.015 319 Q CB 1.817 30.458 28.738 -0.161 0.000 1.349 319 Q HN 0.262 nan 8.270 nan 0.000 0.413 320 P HA 0.316 nan 4.420 nan 0.000 0.277 320 P C -0.904 176.359 177.300 -0.062 0.000 1.240 320 P CA -0.059 62.817 63.100 -0.374 0.000 0.798 320 P CB 1.545 33.090 31.700 -0.258 0.000 0.979 321 A N 2.099 124.825 122.820 -0.157 0.000 2.515 321 A HA 0.538 4.857 4.320 -0.001 0.000 0.298 321 A C -0.947 176.648 177.584 0.019 0.000 1.059 321 A CA -0.685 51.428 52.037 0.128 0.000 0.698 321 A CB 1.335 20.462 19.000 0.212 0.000 1.289 321 A HN 0.273 nan 8.150 nan 0.000 0.404 322 V N 2.337 122.306 119.914 0.091 0.000 2.498 322 V HA 0.383 4.502 4.120 -0.001 0.000 0.279 322 V C 0.030 176.063 176.094 -0.100 0.000 1.048 322 V CA -0.154 62.134 62.300 -0.019 0.000 0.967 322 V CB 1.302 33.143 31.823 0.029 0.000 0.988 322 V HN 0.718 nan 8.190 nan 0.000 0.473 323 I N 5.376 125.784 120.570 -0.270 0.000 2.355 323 I HA 0.479 4.648 4.170 -0.001 0.000 0.288 323 I C -0.155 175.691 176.117 -0.451 0.000 0.999 323 I CA -0.502 60.491 61.300 -0.512 0.000 1.163 323 I CB 0.739 38.404 38.000 -0.557 0.000 1.316 323 I HN 0.627 nan 8.210 nan 0.000 0.454 324 K N 6.008 126.117 120.400 -0.485 0.000 2.235 324 K HA 0.481 4.800 4.320 -0.001 0.000 0.266 324 K C -1.127 175.119 176.600 -0.589 0.000 0.980 324 K CA -0.369 55.549 56.287 -0.616 0.000 0.849 324 K CB 1.377 33.494 32.500 -0.639 0.000 1.098 324 K HN 0.581 nan 8.250 nan 0.000 0.445 325 T N 2.812 116.961 114.554 -0.675 0.000 2.779 325 T HA 0.319 4.668 4.350 -0.001 0.000 0.280 325 T C -0.879 173.206 174.700 -1.024 0.000 0.987 325 T CA -0.464 61.146 62.100 -0.817 0.000 0.966 325 T CB 1.597 69.919 68.868 -0.910 0.000 0.933 325 T HN 0.510 nan 8.240 nan 0.000 0.442 326 T N 3.281 117.229 114.554 -1.009 0.000 2.861 326 T HA 0.618 4.967 4.350 -0.001 0.000 0.287 326 T C -0.920 173.192 174.700 -0.980 0.000 1.003 326 T CA -0.535 61.027 62.100 -0.896 0.000 0.977 326 T CB 0.598 69.159 68.868 -0.511 0.000 0.996 326 T HN 0.306 nan 8.240 nan 0.000 0.448 327 F N 1.942 121.664 119.950 -0.379 0.000 2.420 327 F HA 0.407 4.933 4.527 -0.001 0.000 0.342 327 F C 1.260 176.984 175.800 -0.127 0.000 1.113 327 F CA -1.287 56.509 58.000 -0.340 0.000 1.059 327 F CB 0.333 38.943 39.000 -0.651 0.000 1.128 327 F HN 0.700 nan 8.300 nan 0.000 0.475 328 N N 1.522 120.301 118.700 0.131 0.000 2.735 328 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 328 N C 0.368 175.911 175.510 0.055 0.000 1.083 328 N CA 0.173 53.306 53.050 0.137 0.000 0.703 328 N CB -0.407 38.216 38.487 0.226 0.000 1.005 328 N HN 0.585 nan 8.380 nan 0.000 0.550 329 Q N -0.350 119.441 119.800 -0.015 0.000 2.217 329 Q HA 0.134 4.474 4.340 -0.001 0.000 0.217 329 Q C 0.126 176.100 176.000 -0.043 0.000 0.844 329 Q CA 0.510 56.292 55.803 -0.035 0.000 0.957 329 Q CB 0.659 29.352 28.738 -0.076 0.000 1.127 329 Q HN 0.408 nan 8.270 nan 0.000 0.503 330 E N 1.455 121.631 120.200 -0.040 0.000 2.280 330 E HA 0.277 4.627 4.350 -0.001 0.000 0.264 330 E C 0.308 176.892 176.600 -0.027 0.000 1.064 330 E CA -0.051 56.323 56.400 -0.044 0.000 0.900 330 E CB 1.170 30.837 29.700 -0.054 0.000 1.123 330 E HN 0.092 nan 8.360 nan 0.000 0.418 331 T N -3.733 110.804 114.554 -0.028 0.000 2.938 331 T HA 0.592 4.942 4.350 -0.001 0.000 0.285 331 T C 0.774 175.461 174.700 -0.021 0.000 1.028 331 T CA -0.366 61.721 62.100 -0.022 0.000 1.005 331 T CB 1.495 70.350 68.868 -0.021 0.000 1.157 331 T HN 0.600 nan 8.240 nan 0.000 0.550 332 G N -0.098 108.692 108.800 -0.016 0.000 2.182 332 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.248 332 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.248 332 G C 0.284 175.180 174.900 -0.008 0.000 1.042 332 G CA 0.103 45.195 45.100 -0.013 0.000 0.775 332 G HN 2.091 nan 8.290 nan 0.000 0.501 333 C N -3.708 115.590 119.300 -0.004 0.000 3.253 333 C HA 0.773 5.232 4.460 -0.001 0.000 0.342 333 C C 0.826 175.807 174.990 -0.014 0.000 1.306 333 C CA -0.424 58.605 59.018 0.017 0.000 1.207 333 C CB 1.647 29.405 27.740 0.031 0.000 1.479 333 C HN 0.105 nan 8.230 nan 0.000 0.469 334 E N -0.165 120.022 120.200 -0.023 0.000 2.140 334 E HA 0.177 4.527 4.350 -0.001 0.000 0.191 334 E C -0.434 175.875 176.600 -0.484 0.000 0.973 334 E CA 1.433 57.675 56.400 -0.263 0.000 0.829 334 E CB 0.081 29.598 29.700 -0.306 0.000 0.781 334 E HN 0.761 nan 8.360 nan 0.000 0.466 335 Y N -0.881 119.547 120.300 0.213 0.000 2.581 335 Y HA 0.400 4.949 4.550 -0.001 0.000 0.345 335 Y C 0.002 176.101 175.900 0.332 0.000 1.036 335 Y CA -1.016 57.239 58.100 0.257 0.000 1.042 335 Y CB 2.112 40.739 38.460 0.278 0.000 1.289 335 Y HN -0.219 nan 8.280 nan 0.000 0.471 336 S N 0.838 116.804 115.700 0.443 0.000 2.565 336 S HA 0.830 5.300 4.470 -0.001 0.000 0.269 336 S C -1.665 173.051 174.600 0.193 0.000 1.153 336 S CA -0.838 57.530 58.200 0.279 0.000 0.835 336 S CB 1.621 64.855 63.200 0.057 0.000 1.122 336 S HN 0.538 nan 8.310 nan 0.000 0.462 337 I N 1.418 122.024 120.570 0.059 0.000 2.478 337 I HA 0.445 4.615 4.170 -0.001 0.000 0.287 337 I C -0.857 174.987 176.117 -0.454 0.000 1.042 337 I CA -0.362 60.819 61.300 -0.199 0.000 1.067 337 I CB 2.489 40.441 38.000 -0.080 0.000 1.233 337 I HN 0.682 nan 8.210 nan 0.000 0.431 338 T N 5.848 120.033 114.554 -0.615 0.000 2.807 338 T HA 0.570 4.920 4.350 -0.001 0.000 0.279 338 T C -0.754 173.518 174.700 -0.713 0.000 0.993 338 T CA -0.347 61.438 62.100 -0.523 0.000 0.970 338 T CB 0.848 69.510 68.868 -0.343 0.000 0.950 338 T HN 0.085 nan 8.240 nan 0.000 0.441 339 F N 2.273 122.116 119.950 -0.177 0.000 2.402 339 F HA 0.374 4.900 4.527 -0.001 0.000 0.355 339 F C 0.448 176.062 175.800 -0.310 0.000 1.123 339 F CA -1.155 56.669 58.000 -0.293 0.000 1.021 339 F CB 1.196 40.121 39.000 -0.126 0.000 1.160 339 F HN 0.382 nan 8.300 nan 0.000 0.451 340 D N 4.199 124.412 120.400 -0.312 0.000 2.392 340 D HA 0.254 4.894 4.640 -0.001 0.000 0.228 340 D C -0.755 175.284 176.300 -0.434 0.000 1.074 340 D CA -0.111 53.716 54.000 -0.288 0.000 0.838 340 D CB 1.228 41.871 40.800 -0.261 0.000 1.067 340 D HN 0.152 nan 8.370 nan 0.000 0.511 341 F N 1.368 121.060 119.950 -0.429 0.000 2.404 341 F HA 0.344 4.870 4.527 -0.001 0.000 0.339 341 F C 1.093 176.720 175.800 -0.288 0.000 1.105 341 F CA -0.315 57.445 58.000 -0.400 0.000 1.087 341 F CB 1.462 39.948 39.000 -0.855 0.000 1.143 341 F HN 0.131 nan 8.300 nan 0.000 0.491 342 S N 1.892 117.685 115.700 0.156 0.000 2.596 342 S HA 0.815 5.285 4.470 -0.001 0.000 0.270 342 S C -1.763 173.052 174.600 0.358 0.000 1.155 342 S CA -1.023 57.195 58.200 0.031 0.000 0.827 342 S CB 1.745 64.860 63.200 -0.141 0.000 1.130 342 S HN 0.742 nan 8.310 nan 0.000 0.467 343 W N -0.268 121.095 121.300 0.106 0.000 3.213 343 W HA 0.704 5.364 4.660 -0.001 0.000 0.318 343 W C 0.095 176.631 176.519 0.027 0.000 1.248 343 W CA -0.328 57.086 57.345 0.115 0.000 1.187 343 W CB 0.882 30.524 29.460 0.305 0.000 1.403 343 W HN 0.774 nan 8.180 nan 0.000 0.556 344 S N -0.547 115.215 115.700 0.103 0.000 2.512 344 S HA 0.258 4.728 4.470 -0.001 0.000 0.216 344 S C 0.323 174.904 174.600 -0.033 0.000 1.006 344 S CA -0.367 57.819 58.200 -0.023 0.000 0.915 344 S CB -0.042 63.139 63.200 -0.032 0.000 0.824 344 S HN 0.434 nan 8.310 nan 0.000 0.497 345 K N 2.080 122.437 120.400 -0.071 0.000 2.258 345 K HA 0.275 4.594 4.320 -0.001 0.000 0.264 345 K C -0.630 175.763 176.600 -0.344 0.000 1.007 345 K CA 0.126 56.231 56.287 -0.302 0.000 0.941 345 K CB 0.367 32.501 32.500 -0.610 0.000 0.966 345 K HN 0.046 nan 8.250 nan 0.000 0.480 346 T N 3.143 117.540 114.554 -0.262 0.000 2.997 346 T HA 0.174 4.524 4.350 -0.001 0.000 0.311 346 T C -0.685 173.944 174.700 -0.120 0.000 1.079 346 T CA -0.323 61.715 62.100 -0.104 0.000 0.982 346 T CB -0.380 68.470 68.868 -0.031 0.000 1.032 346 T HN 0.204 nan 8.240 nan 0.000 0.581 347 Y N 1.980 122.379 120.300 0.167 0.000 2.304 347 Y HA 0.359 4.908 4.550 -0.001 0.000 0.327 347 Y C 0.915 176.852 175.900 0.062 0.000 1.209 347 Y CA -1.469 56.673 58.100 0.070 0.000 1.299 347 Y CB 0.723 39.169 38.460 -0.023 0.000 1.249 347 Y HN 0.509 nan 8.280 nan 0.000 0.519 348 E N 3.232 123.565 120.200 0.222 0.000 2.186 348 E HA 0.245 4.594 4.350 -0.001 0.000 0.255 348 E C -0.934 175.706 176.600 0.066 0.000 0.881 348 E CA -0.481 55.990 56.400 0.119 0.000 0.752 348 E CB 0.070 29.821 29.700 0.085 0.000 1.176 348 E HN 0.671 nan 8.360 nan 0.000 0.421 349 N N 1.948 120.674 118.700 0.044 0.000 2.727 349 N HA -0.144 4.596 4.740 -0.001 0.000 0.251 349 N C -1.200 174.276 175.510 -0.055 0.000 1.040 349 N CA 0.718 53.760 53.050 -0.013 0.000 0.712 349 N CB -1.132 37.343 38.487 -0.019 0.000 0.912 349 N HN 0.193 nan 8.380 nan 0.000 0.545 350 V N 0.320 120.193 119.914 -0.068 0.000 2.394 350 V HA 0.185 4.304 4.120 -0.001 0.000 0.282 350 V C 0.864 176.841 176.094 -0.195 0.000 1.031 350 V CA -0.750 61.448 62.300 -0.170 0.000 0.881 350 V CB 1.979 33.609 31.823 -0.321 0.000 0.982 350 V HN 0.219 nan 8.190 nan 0.000 0.451 351 E N 3.514 123.589 120.200 -0.208 0.000 2.290 351 E HA 0.128 4.478 4.350 -0.001 0.000 0.277 351 E C -0.940 175.569 176.600 -0.153 0.000 1.035 351 E CA -0.452 55.836 56.400 -0.186 0.000 0.873 351 E CB 0.562 30.162 29.700 -0.166 0.000 1.029 351 E HN 0.557 nan 8.360 nan 0.000 0.419 352 F N 5.063 124.915 119.950 -0.163 0.000 2.566 352 F HA 0.116 4.643 4.527 -0.001 0.000 0.349 352 F C -0.475 175.264 175.800 -0.101 0.000 1.245 352 F CA -0.209 57.693 58.000 -0.164 0.000 1.169 352 F CB 0.120 39.041 39.000 -0.131 0.000 1.470 352 F HN 0.383 nan 8.300 nan 0.000 0.634 353 E N 1.823 121.899 120.200 -0.207 0.000 2.290 353 E HA 0.475 4.825 4.350 -0.001 0.000 0.274 353 E C -0.732 175.746 176.600 -0.202 0.000 0.889 353 E CA -0.985 55.354 56.400 -0.102 0.000 0.760 353 E CB 1.401 31.080 29.700 -0.036 0.000 1.206 353 E HN 0.247 nan 8.360 nan 0.000 0.419 354 T N -0.139 114.343 114.554 -0.120 0.000 2.949 354 T HA 0.684 5.033 4.350 -0.001 0.000 0.287 354 T C 0.512 175.219 174.700 0.012 0.000 1.034 354 T CA -0.254 61.791 62.100 -0.093 0.000 1.018 354 T CB 1.238 70.093 68.868 -0.022 0.000 1.135 354 T HN 0.669 nan 8.240 nan 0.000 0.532 355 T N 0.131 114.721 114.554 0.060 0.000 2.732 355 T HA 0.506 4.856 4.350 -0.001 0.000 0.287 355 T C 0.283 175.078 174.700 0.158 0.000 0.993 355 T CA -0.790 61.379 62.100 0.115 0.000 0.966 355 T CB 0.239 69.211 68.868 0.173 0.000 1.047 355 T HN 0.655 nan 8.240 nan 0.000 0.527 356 S N 0.182 115.989 115.700 0.178 0.000 2.608 356 S HA 0.675 5.144 4.470 -0.001 0.000 0.291 356 S C -1.164 173.629 174.600 0.323 0.000 1.146 356 S CA -0.659 57.671 58.200 0.216 0.000 1.043 356 S CB 0.664 63.959 63.200 0.158 0.000 1.037 356 S HN 0.623 nan 8.310 nan 0.000 0.520 357 F N 1.320 121.376 119.950 0.176 0.000 2.551 357 F HA 0.589 5.116 4.527 -0.001 0.000 0.316 357 F C -0.450 175.511 175.800 0.270 0.000 1.089 357 F CA -0.375 57.757 58.000 0.221 0.000 0.915 357 F CB 1.720 40.861 39.000 0.234 0.000 1.186 357 F HN 0.437 nan 8.300 nan 0.000 0.456 358 T N 6.854 121.082 114.554 -0.544 0.000 2.829 358 T HA 0.710 5.059 4.350 -0.001 0.000 0.280 358 T C -1.183 173.132 174.700 -0.641 0.000 0.999 358 T CA -0.196 61.640 62.100 -0.439 0.000 0.983 358 T CB 1.003 69.740 68.868 -0.218 0.000 0.968 358 T HN 0.484 nan 8.240 nan 0.000 0.446 359 F N -0.361 119.361 119.950 -0.381 0.000 2.789 359 F HA 0.885 5.411 4.527 -0.001 0.000 0.319 359 F C -0.425 175.385 175.800 0.017 0.000 1.168 359 F CA -1.308 56.587 58.000 -0.174 0.000 0.934 359 F CB 0.990 40.004 39.000 0.025 0.000 1.375 359 F HN 0.556 nan 8.300 nan 0.000 0.480 360 S N -0.273 115.578 115.700 0.252 0.000 2.651 360 S HA 0.893 5.362 4.470 -0.001 0.000 0.279 360 S C -1.703 173.072 174.600 0.292 0.000 1.148 360 S CA -0.597 57.631 58.200 0.048 0.000 0.837 360 S CB 2.238 65.410 63.200 -0.047 0.000 1.138 360 S HN 1.537 nan 8.310 nan 0.000 0.478 361 Y N -1.479 118.831 120.300 0.017 0.000 2.638 361 Y HA 0.726 5.275 4.550 -0.001 0.000 0.335 361 Y C -1.177 174.705 175.900 -0.031 0.000 1.155 361 Y CA -1.634 56.421 58.100 -0.076 0.000 1.046 361 Y CB 0.538 38.577 38.460 -0.702 0.000 1.303 361 Y HN 0.682 nan 8.280 nan 0.000 0.460 362 I N 3.028 123.762 120.570 0.274 0.000 2.471 362 I HA 0.436 4.606 4.170 -0.001 0.000 0.286 362 I C 0.528 176.707 176.117 0.105 0.000 1.079 362 I CA -0.278 61.063 61.300 0.067 0.000 1.398 362 I CB 0.844 38.806 38.000 -0.063 0.000 1.403 362 I HN 0.825 nan 8.210 nan 0.000 0.530 363 A N 5.096 127.887 122.820 -0.049 0.000 2.371 363 A HA 0.163 4.483 4.320 -0.001 0.000 0.257 363 A C 0.933 178.497 177.584 -0.033 0.000 1.089 363 A CA -0.393 51.608 52.037 -0.058 0.000 0.794 363 A CB 0.924 19.806 19.000 -0.195 0.000 1.029 363 A HN 0.761 nan 8.150 nan 0.000 0.488 364 Q N 0.832 120.622 119.800 -0.017 0.000 2.050 364 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 364 Q C 0.347 176.336 176.000 -0.018 0.000 0.980 364 Q CA 2.323 58.127 55.803 0.003 0.000 0.840 364 Q CB 0.019 28.740 28.738 -0.028 0.000 0.898 364 Q HN 0.845 nan 8.270 nan 0.000 0.424 365 E N 0.000 120.168 120.200 -0.053 0.000 2.725 365 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 365 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440