REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wgt_1_B DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPKIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFNFS WSKTYENVEF ETTSFTFSYI AQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.669 174.700 -0.052 0.000 1.109 183 T CA 0.000 61.770 62.100 -0.551 0.000 1.349 183 T CB 0.000 68.467 68.868 -0.668 0.000 0.612 184 R N 1.058 121.582 120.500 0.040 0.000 2.300 184 R HA 0.226 4.566 4.340 0.000 0.000 0.199 184 R C -0.123 176.347 176.300 0.284 0.000 0.920 184 R CA 0.521 56.718 56.100 0.161 0.000 1.046 184 R CB 0.532 30.830 30.300 -0.004 0.000 0.984 184 R HN 0.115 nan 8.270 nan 0.000 0.493 185 T N 0.918 115.567 114.554 0.157 0.000 2.881 185 T HA 0.350 4.700 4.350 0.000 0.000 0.291 185 T C -1.103 173.435 174.700 -0.270 0.000 0.990 185 T CA -0.437 61.649 62.100 -0.022 0.000 0.976 185 T CB 2.082 70.806 68.868 -0.240 0.000 0.970 185 T HN -0.003 nan 8.240 nan 0.000 0.438 186 L N 5.630 126.560 121.223 -0.488 0.000 2.296 186 L HA 0.794 5.134 4.340 0.000 0.000 0.286 186 L C -1.223 175.321 176.870 -0.543 0.000 1.023 186 L CA -0.569 53.705 54.840 -0.944 0.000 0.812 186 L CB 0.865 42.051 42.059 -1.456 0.000 1.223 186 L HN 0.755 nan 8.230 nan 0.000 0.421 187 W N 2.813 123.656 121.300 -0.762 0.000 2.988 187 W HA 0.395 5.055 4.660 0.000 0.000 0.355 187 W C -0.099 176.375 176.519 -0.076 0.000 1.233 187 W CA -0.810 56.361 57.345 -0.289 0.000 1.176 187 W CB 0.501 29.910 29.460 -0.084 0.000 1.477 187 W HN 0.444 nan 8.180 nan 0.000 0.582 188 T N -1.360 113.320 114.554 0.210 0.000 3.107 188 T HA 0.291 4.641 4.350 0.000 0.000 0.249 188 T C 0.798 175.323 174.700 -0.293 0.000 1.096 188 T CA 0.893 63.071 62.100 0.130 0.000 1.012 188 T CB -1.128 67.852 68.868 0.187 0.000 0.977 188 T HN 1.609 nan 8.240 nan 0.000 0.527 189 T N -0.357 113.554 114.554 -1.072 0.000 0.541 189 T HA -0.094 4.256 4.350 0.000 0.000 0.774 189 T C -2.510 171.627 174.700 -0.937 0.000 0.992 189 T CA -0.028 61.211 62.100 -1.435 0.000 4.077 189 T CB -1.454 67.029 68.868 -0.641 0.000 2.303 189 T HN 0.236 nan 8.240 nan 0.000 0.398 190 P HA 0.202 nan 4.420 nan 0.000 0.261 190 P C 0.300 177.460 177.300 -0.233 0.000 1.352 190 P CA 0.572 63.433 63.100 -0.399 0.000 0.891 190 P CB -0.301 31.235 31.700 -0.274 0.000 1.383 191 D N 0.230 120.481 120.400 -0.248 0.000 2.380 191 D HA 0.033 4.673 4.640 0.000 0.000 0.254 191 D C 0.788 177.008 176.300 -0.133 0.000 1.288 191 D CA 0.042 53.941 54.000 -0.167 0.000 1.008 191 D CB -0.459 40.233 40.800 -0.180 0.000 1.099 191 D HN -0.095 nan 8.370 nan 0.000 0.537 192 T N -3.731 110.760 114.554 -0.105 0.000 3.248 192 T HA 0.286 4.637 4.350 0.000 0.000 0.271 192 T C -0.078 174.571 174.700 -0.085 0.000 1.005 192 T CA -0.742 61.309 62.100 -0.082 0.000 0.902 192 T CB -0.773 68.060 68.868 -0.059 0.000 1.102 192 T HN 0.221 nan 8.240 nan 0.000 0.548 193 S N 4.093 119.726 115.700 -0.111 0.000 2.505 193 S HA 0.373 4.843 4.470 0.000 0.000 0.276 193 S C -2.431 172.121 174.600 -0.080 0.000 1.274 193 S CA -0.833 57.303 58.200 -0.106 0.000 1.053 193 S CB 0.577 63.683 63.200 -0.156 0.000 0.919 193 S HN 0.311 nan 8.310 nan 0.000 0.490 194 P HA 0.075 nan 4.420 nan 0.000 0.262 194 P C 0.168 177.464 177.300 -0.007 0.000 1.182 194 P CA 0.128 63.205 63.100 -0.038 0.000 0.761 194 P CB 0.268 31.942 31.700 -0.044 0.000 0.795 195 N N 0.974 119.681 118.700 0.011 0.000 2.116 195 N HA 0.101 4.841 4.740 0.000 0.000 0.230 195 N C -0.972 174.565 175.510 0.045 0.000 1.326 195 N CA -0.121 52.963 53.050 0.058 0.000 0.867 195 N CB -0.280 38.261 38.487 0.089 0.000 1.174 195 N HN 0.277 nan 8.380 nan 0.000 0.506 196 C N 0.313 119.621 119.300 0.014 0.000 2.888 196 C HA 0.767 5.227 4.460 0.000 0.000 0.308 196 C C -1.125 173.856 174.990 -0.015 0.000 1.213 196 C CA -0.057 58.964 59.018 0.004 0.000 1.461 196 C CB 1.113 28.857 27.740 0.006 0.000 1.934 196 C HN 0.375 nan 8.230 nan 0.000 0.474 197 T N 5.991 120.537 114.554 -0.014 0.000 2.864 197 T HA 0.403 4.753 4.350 0.000 0.000 0.310 197 T C 0.828 175.515 174.700 -0.021 0.000 1.040 197 T CA -0.205 61.883 62.100 -0.020 0.000 0.977 197 T CB 0.801 69.662 68.868 -0.012 0.000 0.976 197 T HN 0.578 nan 8.240 nan 0.000 0.459 198 I N 1.291 121.833 120.570 -0.046 0.000 2.522 198 I HA 0.191 4.361 4.170 0.000 0.000 0.240 198 I C 2.358 178.486 176.117 0.018 0.000 1.078 198 I CA 0.378 61.641 61.300 -0.061 0.000 1.422 198 I CB -0.121 37.722 38.000 -0.261 0.000 1.188 198 I HN 0.631 nan 8.210 nan 0.000 0.442 199 A N -0.267 122.584 122.820 0.051 0.000 2.108 199 A HA 0.195 4.515 4.320 0.000 0.000 0.206 199 A C 0.670 178.262 177.584 0.012 0.000 1.212 199 A CA 0.130 52.210 52.037 0.073 0.000 0.843 199 A CB 0.153 19.199 19.000 0.078 0.000 0.902 199 A HN 0.539 nan 8.150 nan 0.000 0.477 200 Q N -0.622 119.173 119.800 -0.008 0.000 2.462 200 Q HA 0.435 4.775 4.340 0.000 0.000 0.285 200 Q C -1.678 174.309 176.000 -0.023 0.000 1.035 200 Q CA -0.866 54.926 55.803 -0.018 0.000 0.799 200 Q CB 0.681 29.403 28.738 -0.027 0.000 1.452 200 Q HN 0.025 nan 8.270 nan 0.000 0.404 201 D N 1.750 122.139 120.400 -0.019 0.000 2.658 201 D HA -0.092 4.548 4.640 0.000 0.000 0.230 201 D C -0.439 175.848 176.300 -0.023 0.000 1.118 201 D CA 1.070 55.060 54.000 -0.017 0.000 0.848 201 D CB 0.399 41.191 40.800 -0.012 0.000 1.160 201 D HN 0.554 nan 8.370 nan 0.000 0.497 202 K N 2.532 122.920 120.400 -0.018 0.000 3.311 202 K HA -0.223 4.097 4.320 0.000 0.000 0.270 202 K C -0.158 176.415 176.600 -0.045 0.000 0.927 202 K CA 0.852 57.126 56.287 -0.022 0.000 0.706 202 K CB -0.903 31.591 32.500 -0.011 0.000 1.418 202 K HN 0.633 nan 8.250 nan 0.000 0.459 203 D N -0.645 119.721 120.400 -0.056 0.000 2.340 203 D HA -0.021 4.619 4.640 0.000 0.000 0.220 203 D C 0.224 176.465 176.300 -0.099 0.000 1.039 203 D CA 0.346 54.297 54.000 -0.082 0.000 0.866 203 D CB 0.281 41.035 40.800 -0.076 0.000 0.913 203 D HN 0.267 nan 8.370 nan 0.000 0.523 204 S N -1.600 114.054 115.700 -0.078 0.000 2.565 204 S HA 0.514 4.984 4.470 0.000 0.000 0.269 204 S C -1.146 173.426 174.600 -0.046 0.000 1.153 204 S CA -1.254 56.902 58.200 -0.074 0.000 0.835 204 S CB 2.121 65.262 63.200 -0.098 0.000 1.122 204 S HN 0.012 nan 8.310 nan 0.000 0.462 205 K N 1.373 121.749 120.400 -0.040 0.000 2.389 205 K HA 0.589 4.909 4.320 0.000 0.000 0.261 205 K C -1.328 175.266 176.600 -0.011 0.000 1.014 205 K CA -0.845 55.427 56.287 -0.026 0.000 0.920 205 K CB 0.676 33.154 32.500 -0.037 0.000 1.149 205 K HN 0.676 nan 8.250 nan 0.000 0.444 206 L N 4.374 125.603 121.223 0.009 0.000 2.278 206 L HA 0.408 4.748 4.340 0.000 0.000 0.287 206 L C -0.876 176.021 176.870 0.046 0.000 1.072 206 L CA 0.510 55.365 54.840 0.025 0.000 0.819 206 L CB 0.892 42.977 42.059 0.043 0.000 1.176 206 L HN 0.691 nan 8.230 nan 0.000 0.435 207 T N 6.814 121.393 114.554 0.042 0.000 2.738 207 T HA 0.524 4.874 4.350 0.000 0.000 0.298 207 T C -0.697 174.073 174.700 0.117 0.000 0.962 207 T CA -0.162 61.972 62.100 0.056 0.000 0.972 207 T CB 0.598 69.480 68.868 0.022 0.000 0.928 207 T HN 0.441 nan 8.240 nan 0.000 0.474 208 L N 5.152 126.501 121.223 0.211 0.000 2.409 208 L HA 0.713 5.053 4.340 0.000 0.000 0.272 208 L C -1.308 175.816 176.870 0.422 0.000 0.980 208 L CA -0.646 54.386 54.840 0.320 0.000 0.826 208 L CB 1.837 44.135 42.059 0.399 0.000 1.268 208 L HN 0.415 nan 8.230 nan 0.000 0.407 209 V N 6.332 126.454 119.914 0.346 0.000 2.407 209 V HA 0.490 4.610 4.120 0.000 0.000 0.291 209 V C -0.352 175.892 176.094 0.250 0.000 1.018 209 V CA -0.522 61.979 62.300 0.336 0.000 0.842 209 V CB 1.573 33.580 31.823 0.307 0.000 0.996 209 V HN 0.588 nan 8.190 nan 0.000 0.426 210 L N 4.284 125.661 121.223 0.257 0.000 2.305 210 L HA 0.646 4.986 4.340 0.000 0.000 0.284 210 L C -0.031 176.968 176.870 0.214 0.000 1.013 210 L CA -0.136 54.849 54.840 0.241 0.000 0.819 210 L CB 1.863 44.168 42.059 0.411 0.000 1.227 210 L HN 0.560 nan 8.230 nan 0.000 0.417 211 T N 2.465 117.075 114.554 0.093 0.000 2.809 211 T HA 0.215 4.565 4.350 0.000 0.000 0.284 211 T C -0.250 174.398 174.700 -0.086 0.000 0.992 211 T CA -0.623 61.507 62.100 0.050 0.000 0.957 211 T CB 1.662 70.521 68.868 -0.016 0.000 0.942 211 T HN 0.382 nan 8.240 nan 0.000 0.439 212 K N 2.478 122.786 120.400 -0.153 0.000 2.310 212 K HA 0.297 4.617 4.320 0.000 0.000 0.290 212 K C -0.700 175.753 176.600 -0.245 0.000 1.077 212 K CA -0.476 55.574 56.287 -0.396 0.000 0.922 212 K CB -0.057 32.011 32.500 -0.720 0.000 1.057 212 K HN 0.649 nan 8.250 nan 0.000 0.479 213 C N 5.088 124.248 119.300 -0.233 0.000 2.503 213 C HA 0.456 4.916 4.460 0.000 0.000 0.356 213 C C 1.043 175.928 174.990 -0.174 0.000 1.168 213 C CA -0.353 58.562 59.018 -0.170 0.000 1.655 213 C CB -1.120 26.537 27.740 -0.140 0.000 1.660 213 C HN 1.202 nan 8.230 nan 0.000 0.484 214 G N 2.569 111.259 108.800 -0.182 0.000 2.561 214 G HA2 -0.300 3.660 3.960 0.000 0.000 0.289 214 G HA3 -0.300 3.660 3.960 0.000 0.000 0.289 214 G C 1.109 175.897 174.900 -0.187 0.000 1.169 214 G CA 0.490 45.492 45.100 -0.162 0.000 0.980 214 G HN 0.510 nan 8.290 nan 0.000 0.550 215 S N 1.426 117.038 115.700 -0.147 0.000 2.603 215 S HA 0.242 4.712 4.470 0.000 0.000 0.220 215 S C 0.843 175.346 174.600 -0.162 0.000 0.967 215 S CA 1.145 59.260 58.200 -0.142 0.000 0.920 215 S CB -0.036 63.104 63.200 -0.100 0.000 0.773 215 S HN 0.484 nan 8.310 nan 0.000 0.529 216 Q N 0.791 120.475 119.800 -0.194 0.000 2.365 216 Q HA 0.426 4.766 4.340 0.000 0.000 0.269 216 Q C -1.267 174.523 176.000 -0.350 0.000 1.061 216 Q CA -0.700 54.962 55.803 -0.235 0.000 0.816 216 Q CB 1.387 30.028 28.738 -0.161 0.000 1.325 216 Q HN 0.136 nan 8.270 nan 0.000 0.446 217 I N 3.233 123.474 120.570 -0.548 0.000 2.331 217 I HA 0.191 4.361 4.170 0.000 0.000 0.292 217 I C -0.339 175.484 176.117 -0.490 0.000 0.998 217 I CA -0.665 60.255 61.300 -0.633 0.000 1.267 217 I CB 0.799 38.148 38.000 -1.086 0.000 1.386 217 I HN 0.485 nan 8.210 nan 0.000 0.476 218 L N 7.165 128.204 121.223 -0.308 0.000 2.260 218 L HA 0.662 5.002 4.340 0.000 0.000 0.289 218 L C 0.054 176.773 176.870 -0.250 0.000 1.057 218 L CA 0.005 54.698 54.840 -0.246 0.000 0.811 218 L CB 0.771 42.734 42.059 -0.159 0.000 1.184 218 L HN 0.704 nan 8.230 nan 0.000 0.429 219 A N 5.285 127.853 122.820 -0.421 0.000 2.342 219 A HA 0.609 4.929 4.320 0.000 0.000 0.323 219 A C -0.789 176.553 177.584 -0.403 0.000 1.125 219 A CA -0.710 51.044 52.037 -0.473 0.000 0.785 219 A CB 0.740 19.143 19.000 -0.995 0.000 1.221 219 A HN 0.755 nan 8.150 nan 0.000 0.463 220 N N 1.655 120.295 118.700 -0.100 0.000 2.346 220 N HA 0.541 5.281 4.740 0.000 0.000 0.289 220 N C -2.139 173.454 175.510 0.138 0.000 1.027 220 N CA -0.140 52.920 53.050 0.017 0.000 0.864 220 N CB 2.048 40.563 38.487 0.046 0.000 1.370 220 N HN 0.510 nan 8.380 nan 0.000 0.481 221 V N 2.304 122.339 119.914 0.203 0.000 2.925 221 V HA 0.752 4.873 4.120 0.000 0.000 0.311 221 V C -0.942 175.267 176.094 0.191 0.000 1.104 221 V CA -0.233 62.180 62.300 0.188 0.000 0.954 221 V CB 2.076 33.996 31.823 0.162 0.000 1.022 221 V HN 0.900 nan 8.190 nan 0.000 0.427 222 S N 5.653 121.432 115.700 0.132 0.000 2.625 222 S HA 0.874 5.344 4.470 0.000 0.000 0.271 222 S C -1.626 173.027 174.600 0.088 0.000 1.161 222 S CA -0.791 57.490 58.200 0.136 0.000 0.820 222 S CB 1.873 65.138 63.200 0.108 0.000 1.137 222 S HN 1.276 nan 8.310 nan 0.000 0.470 223 L N 0.757 122.024 121.223 0.074 0.000 2.436 223 L HA 0.740 5.080 4.340 0.000 0.000 0.268 223 L C -1.866 175.023 176.870 0.032 0.000 0.974 223 L CA -0.633 54.215 54.840 0.014 0.000 0.826 223 L CB 1.620 43.610 42.059 -0.115 0.000 1.291 223 L HN 0.878 nan 8.230 nan 0.000 0.406 224 I N 5.285 125.863 120.570 0.014 0.000 2.389 224 I HA 0.457 4.627 4.170 0.000 0.000 0.288 224 I C -0.747 175.373 176.117 0.006 0.000 0.999 224 I CA -0.857 60.456 61.300 0.021 0.000 1.129 224 I CB 1.938 39.937 38.000 -0.002 0.000 1.288 224 I HN 0.234 nan 8.210 nan 0.000 0.444 225 V N 6.824 126.768 119.914 0.049 0.000 2.439 225 V HA 0.150 4.271 4.120 0.000 0.000 0.282 225 V C 0.828 176.909 176.094 -0.021 0.000 1.039 225 V CA -0.382 61.917 62.300 -0.002 0.000 0.913 225 V CB 1.560 33.388 31.823 0.007 0.000 0.983 225 V HN 0.690 nan 8.190 nan 0.000 0.460 226 V N 1.343 121.142 119.914 -0.192 0.000 3.523 226 V HA 0.802 4.922 4.120 0.000 0.000 0.255 226 V C 0.541 176.133 176.094 -0.836 0.000 1.226 226 V CA 0.810 62.857 62.300 -0.421 0.000 1.092 226 V CB 0.223 31.908 31.823 -0.230 0.000 0.817 226 V HN 1.005 nan 8.190 nan 0.000 0.458 227 A N -1.286 121.242 122.820 -0.486 0.000 2.599 227 A HA 0.825 5.145 4.320 0.000 0.000 0.290 227 A C 0.310 177.841 177.584 -0.089 0.000 1.101 227 A CA 0.120 51.977 52.037 -0.301 0.000 0.674 227 A CB 0.608 19.491 19.000 -0.195 0.000 1.277 227 A HN 2.018 nan 8.150 nan 0.000 0.419 228 G N 0.193 108.972 108.800 -0.034 0.000 2.642 228 G HA2 -0.160 3.800 3.960 0.000 0.000 0.231 228 G HA3 -0.160 3.800 3.960 0.000 0.000 0.231 228 G C 0.819 175.680 174.900 -0.066 0.000 1.338 228 G CA 0.876 45.949 45.100 -0.045 0.000 0.883 228 G HN 1.536 nan 8.290 nan 0.000 0.570 229 K N -1.159 119.130 120.400 -0.186 0.000 2.113 229 K HA -0.102 4.218 4.320 0.000 0.000 0.208 229 K C 1.819 178.130 176.600 -0.481 0.000 1.047 229 K CA 2.488 58.543 56.287 -0.388 0.000 0.928 229 K CB -0.233 31.891 32.500 -0.627 0.000 0.716 229 K HN 0.529 nan 8.250 nan 0.000 0.446 230 Y N -1.016 119.224 120.300 -0.100 0.000 2.485 230 Y HA 0.082 4.632 4.550 0.000 0.000 0.260 230 Y C 1.781 177.643 175.900 -0.063 0.000 1.173 230 Y CA -0.063 57.937 58.100 -0.167 0.000 1.252 230 Y CB -0.165 37.936 38.460 -0.598 0.000 1.123 230 Y HN 0.247 nan 8.280 nan 0.000 0.524 231 H N 0.051 119.105 119.070 -0.026 0.000 2.261 231 H HA -0.012 4.544 4.556 0.000 0.000 0.301 231 H C -0.031 175.309 175.328 0.019 0.000 1.067 231 H CA 0.993 57.036 56.048 -0.008 0.000 1.297 231 H CB 0.322 30.065 29.762 -0.033 0.000 1.377 231 H HN -0.074 nan 8.280 nan 0.000 0.492 232 I N 2.979 123.458 120.570 -0.152 0.000 2.382 232 I HA 0.146 4.316 4.170 0.000 0.000 0.285 232 I C -0.387 175.707 176.117 -0.038 0.000 1.007 232 I CA -0.712 60.469 61.300 -0.199 0.000 1.142 232 I CB 1.273 39.117 38.000 -0.259 0.000 1.289 232 I HN 0.186 nan 8.210 nan 0.000 0.453 233 I N 6.133 126.706 120.570 0.006 0.000 2.396 233 I HA 0.227 4.398 4.170 0.000 0.000 0.289 233 I C 0.437 176.625 176.117 0.118 0.000 1.056 233 I CA 0.013 61.383 61.300 0.116 0.000 1.365 233 I CB 0.193 38.258 38.000 0.108 0.000 1.407 233 I HN 0.489 nan 8.210 nan 0.000 0.509 234 N N 5.772 124.557 118.700 0.141 0.000 2.576 234 N HA 0.247 4.987 4.740 0.000 0.000 0.269 234 N C 0.098 175.700 175.510 0.152 0.000 1.058 234 N CA -0.250 52.876 53.050 0.128 0.000 0.860 234 N CB 0.789 39.316 38.487 0.066 0.000 1.249 234 N HN 0.451 nan 8.380 nan 0.000 0.525 235 N N 1.495 120.308 118.700 0.189 0.000 2.412 235 N HA 0.072 4.812 4.740 0.000 0.000 0.184 235 N C 1.166 176.735 175.510 0.098 0.000 1.101 235 N CA 0.199 53.350 53.050 0.168 0.000 0.881 235 N CB 0.806 39.421 38.487 0.214 0.000 0.969 235 N HN 0.417 nan 8.380 nan 0.000 0.459 236 K N 0.182 120.631 120.400 0.082 0.000 2.007 236 K HA -0.009 4.311 4.320 0.000 0.000 0.206 236 K C 1.600 178.227 176.600 0.045 0.000 1.047 236 K CA 1.260 57.579 56.287 0.054 0.000 0.937 236 K CB -0.149 32.378 32.500 0.046 0.000 0.718 236 K HN 0.115 nan 8.250 nan 0.000 0.438 237 T N 1.421 116.004 114.554 0.048 0.000 2.857 237 T HA -0.021 4.329 4.350 0.000 0.000 0.266 237 T C 0.725 175.447 174.700 0.037 0.000 1.048 237 T CA 0.922 63.043 62.100 0.035 0.000 1.139 237 T CB 0.009 68.895 68.868 0.030 0.000 0.874 237 T HN 0.166 nan 8.240 nan 0.000 0.455 238 N N 1.134 119.868 118.700 0.056 0.000 2.791 238 N HA 0.213 4.954 4.740 0.000 0.000 0.265 238 N C -2.532 173.023 175.510 0.075 0.000 1.580 238 N CA -1.065 52.018 53.050 0.056 0.000 0.809 238 N CB 1.697 40.217 38.487 0.056 0.000 1.178 238 N HN 0.152 nan 8.380 nan 0.000 0.499 239 P HA -0.116 nan 4.420 nan 0.000 0.218 239 P C 1.092 178.410 177.300 0.031 0.000 1.146 239 P CA 1.292 64.420 63.100 0.047 0.000 0.813 239 P CB 0.463 32.177 31.700 0.024 0.000 0.778 240 K N -0.953 119.462 120.400 0.026 0.000 2.365 240 K HA 0.081 4.401 4.320 0.000 0.000 0.197 240 K C 0.725 177.334 176.600 0.015 0.000 1.042 240 K CA 0.236 56.527 56.287 0.006 0.000 0.987 240 K CB -0.111 32.394 32.500 0.007 0.000 0.779 240 K HN 0.222 nan 8.250 nan 0.000 0.484 241 I N 2.558 123.172 120.570 0.073 0.000 2.372 241 I HA -0.027 4.143 4.170 0.000 0.000 0.298 241 I C 0.824 176.988 176.117 0.078 0.000 1.137 241 I CA 0.371 61.767 61.300 0.159 0.000 1.314 241 I CB 0.292 38.431 38.000 0.232 0.000 1.444 241 I HN -0.042 nan 8.210 nan 0.000 0.541 242 K N 3.378 123.622 120.400 -0.261 0.000 2.517 242 K HA 0.224 4.544 4.320 0.000 0.000 0.210 242 K C -0.133 175.682 176.600 -1.309 0.000 1.166 242 K CA 0.139 55.842 56.287 -0.973 0.000 1.030 242 K CB 0.966 33.132 32.500 -0.557 0.000 0.974 242 K HN 0.670 nan 8.250 nan 0.000 0.585 243 S N -0.087 115.241 115.700 -0.619 0.000 2.595 243 S HA 0.728 5.198 4.470 0.000 0.000 0.270 243 S C -1.108 173.461 174.600 -0.052 0.000 1.145 243 S CA -1.001 56.983 58.200 -0.360 0.000 0.825 243 S CB 1.238 64.271 63.200 -0.278 0.000 1.107 243 S HN 0.115 nan 8.310 nan 0.000 0.461 244 F N -1.751 118.096 119.950 -0.172 0.000 2.741 244 F HA 0.873 5.400 4.527 0.000 0.000 0.311 244 F C -1.180 174.564 175.800 -0.092 0.000 1.149 244 F CA -0.798 57.036 58.000 -0.278 0.000 0.930 244 F CB 1.207 39.703 39.000 -0.840 0.000 1.312 244 F HN 0.639 nan 8.300 nan 0.000 0.450 245 T N 2.305 116.947 114.554 0.145 0.000 2.893 245 T HA 0.699 5.049 4.350 0.000 0.000 0.293 245 T C -0.953 173.861 174.700 0.190 0.000 1.027 245 T CA -0.457 61.705 62.100 0.104 0.000 0.988 245 T CB 1.838 70.707 68.868 0.002 0.000 1.043 245 T HN 0.631 nan 8.240 nan 0.000 0.461 246 I N 2.838 123.546 120.570 0.231 0.000 2.382 246 I HA 0.384 4.554 4.170 0.000 0.000 0.286 246 I C -0.157 176.043 176.117 0.138 0.000 1.002 246 I CA -0.737 60.699 61.300 0.226 0.000 1.135 246 I CB 1.447 39.665 38.000 0.363 0.000 1.288 246 I HN 0.304 nan 8.210 nan 0.000 0.448 247 K N 6.692 127.112 120.400 0.034 0.000 2.206 247 K HA 0.642 4.962 4.320 0.000 0.000 0.264 247 K C -1.361 175.171 176.600 -0.114 0.000 0.967 247 K CA -0.856 55.397 56.287 -0.058 0.000 0.844 247 K CB 2.179 34.636 32.500 -0.073 0.000 1.099 247 K HN 0.271 nan 8.250 nan 0.000 0.441 248 L N 4.402 125.517 121.223 -0.181 0.000 2.298 248 L HA 0.431 4.771 4.340 0.000 0.000 0.284 248 L C -0.831 175.727 176.870 -0.519 0.000 1.013 248 L CA -0.221 54.385 54.840 -0.390 0.000 0.824 248 L CB 1.023 42.887 42.059 -0.325 0.000 1.221 248 L HN 0.417 nan 8.230 nan 0.000 0.418 249 L N 3.662 124.519 121.223 -0.611 0.000 2.329 249 L HA 0.651 4.991 4.340 0.000 0.000 0.279 249 L C -0.915 175.620 176.870 -0.559 0.000 1.014 249 L CA -0.441 54.162 54.840 -0.395 0.000 0.814 249 L CB 1.341 43.288 42.059 -0.185 0.000 1.257 249 L HN 0.300 nan 8.230 nan 0.000 0.424 250 F N 0.770 120.792 119.950 0.120 0.000 2.563 250 F HA 0.435 4.962 4.527 0.000 0.000 0.316 250 F C 0.320 176.245 175.800 0.209 0.000 1.076 250 F CA -0.944 57.171 58.000 0.192 0.000 0.921 250 F CB 1.597 40.769 39.000 0.287 0.000 1.209 250 F HN 0.544 nan 8.300 nan 0.000 0.462 251 N N 0.699 119.631 118.700 0.387 0.000 2.514 251 N HA 0.260 5.000 4.740 0.000 0.000 0.299 251 N C 0.432 176.147 175.510 0.341 0.000 1.292 251 N CA -0.576 52.634 53.050 0.266 0.000 0.963 251 N CB 0.397 38.985 38.487 0.169 0.000 1.124 251 N HN 0.542 nan 8.380 nan 0.000 0.580 252 K N -0.925 119.613 120.400 0.229 0.000 2.113 252 K HA -0.064 4.256 4.320 0.000 0.000 0.208 252 K C 0.505 177.295 176.600 0.317 0.000 1.047 252 K CA 1.447 57.882 56.287 0.248 0.000 0.928 252 K CB -0.254 32.334 32.500 0.148 0.000 0.716 252 K HN 0.445 nan 8.250 nan 0.000 0.446 253 N N -0.387 118.474 118.700 0.268 0.000 2.322 253 N HA 0.032 4.772 4.740 0.000 0.000 0.194 253 N C 0.522 176.214 175.510 0.305 0.000 1.126 253 N CA 0.806 54.006 53.050 0.251 0.000 0.845 253 N CB 1.169 39.777 38.487 0.201 0.000 0.976 253 N HN 0.380 nan 8.380 nan 0.000 0.475 254 G N 0.055 109.065 108.800 0.350 0.000 2.147 254 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 254 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 254 G C -0.100 175.162 174.900 0.604 0.000 1.005 254 G CA 0.133 45.436 45.100 0.338 0.000 0.713 254 G HN 0.177 nan 8.290 nan 0.000 0.515 255 V N 1.013 121.225 119.914 0.497 0.000 2.465 255 V HA 0.550 4.670 4.120 0.000 0.000 0.279 255 V C 0.937 177.250 176.094 0.364 0.000 1.045 255 V CA -0.776 61.725 62.300 0.336 0.000 0.938 255 V CB 1.632 33.499 31.823 0.073 0.000 0.986 255 V HN 0.431 nan 8.190 nan 0.000 0.467 256 L N 6.331 127.738 121.223 0.307 0.000 2.462 256 L HA 0.260 4.600 4.340 0.000 0.000 0.272 256 L C -0.092 176.742 176.870 -0.060 0.000 1.166 256 L CA 0.707 55.544 54.840 -0.006 0.000 0.880 256 L CB 0.149 42.181 42.059 -0.045 0.000 1.142 256 L HN 0.475 nan 8.230 nan 0.000 0.473 257 L N 4.527 125.670 121.223 -0.134 0.000 2.417 257 L HA 0.208 4.548 4.340 0.000 0.000 0.268 257 L C 1.234 178.047 176.870 -0.095 0.000 1.158 257 L CA -0.458 54.334 54.840 -0.081 0.000 0.819 257 L CB 0.585 42.602 42.059 -0.070 0.000 1.112 257 L HN 0.709 nan 8.230 nan 0.000 0.458 258 D N 0.859 121.224 120.400 -0.058 0.000 2.348 258 D HA -0.168 4.473 4.640 0.000 0.000 0.216 258 D C 0.907 177.175 176.300 -0.053 0.000 0.970 258 D CA 0.603 54.573 54.000 -0.051 0.000 0.889 258 D CB -0.248 40.533 40.800 -0.033 0.000 0.912 258 D HN 0.651 nan 8.370 nan 0.000 0.524 259 N N 0.529 119.193 118.700 -0.059 0.000 2.461 259 N HA -0.077 4.663 4.740 0.000 0.000 0.188 259 N C 0.059 175.525 175.510 -0.073 0.000 1.134 259 N CA -0.111 52.906 53.050 -0.055 0.000 0.878 259 N CB -0.226 38.234 38.487 -0.045 0.000 0.972 259 N HN -0.103 nan 8.380 nan 0.000 0.456 260 S N 1.318 116.954 115.700 -0.108 0.000 2.579 260 S HA 0.085 4.555 4.470 0.000 0.000 0.275 260 S C 0.949 175.499 174.600 -0.084 0.000 1.345 260 S CA -0.480 57.640 58.200 -0.133 0.000 1.031 260 S CB 0.701 63.766 63.200 -0.226 0.000 0.892 260 S HN 0.322 nan 8.310 nan 0.000 0.529 261 N N 0.224 118.886 118.700 -0.062 0.000 2.244 261 N HA -0.016 4.724 4.740 0.000 0.000 0.183 261 N C 0.202 175.698 175.510 -0.025 0.000 1.016 261 N CA 0.366 53.401 53.050 -0.025 0.000 0.866 261 N CB -0.161 38.334 38.487 0.012 0.000 0.980 261 N HN 0.431 nan 8.380 nan 0.000 0.430 262 L N 1.014 122.206 121.223 -0.052 0.000 2.331 262 L HA 0.381 4.721 4.340 0.000 0.000 0.278 262 L C 0.629 177.477 176.870 -0.037 0.000 1.106 262 L CA -0.396 54.417 54.840 -0.044 0.000 0.824 262 L CB 0.409 42.402 42.059 -0.109 0.000 1.142 262 L HN 0.029 nan 8.230 nan 0.000 0.443 263 G N 3.583 112.397 108.800 0.023 0.000 2.441 263 G HA2 0.121 4.081 3.960 0.000 0.000 0.243 263 G HA3 0.121 4.081 3.960 0.000 0.000 0.243 263 G C 0.432 175.379 174.900 0.078 0.000 1.281 263 G CA -0.415 44.711 45.100 0.043 0.000 0.854 263 G HN 0.870 nan 8.290 nan 0.000 0.560 264 K N 1.662 122.090 120.400 0.047 0.000 2.288 264 K HA -0.003 4.317 4.320 0.000 0.000 0.201 264 K C 2.763 179.398 176.600 0.057 0.000 1.048 264 K CA 0.890 57.223 56.287 0.077 0.000 0.956 264 K CB 0.069 32.579 32.500 0.017 0.000 0.746 264 K HN 0.508 nan 8.250 nan 0.000 0.461 265 A N 0.589 123.394 122.820 -0.025 0.000 1.917 265 A HA -0.178 4.142 4.320 0.000 0.000 0.219 265 A C 1.054 178.354 177.584 -0.474 0.000 1.182 265 A CA 1.424 53.304 52.037 -0.262 0.000 0.633 265 A CB -0.401 18.428 19.000 -0.284 0.000 0.819 265 A HN 0.390 nan 8.150 nan 0.000 0.448 266 Y N -3.085 117.295 120.300 0.133 0.000 2.719 266 Y HA 0.205 4.755 4.550 0.000 0.000 0.251 266 Y C 0.016 176.050 175.900 0.223 0.000 1.159 266 Y CA -0.887 57.293 58.100 0.134 0.000 1.166 266 Y CB 0.358 38.859 38.460 0.069 0.000 1.219 266 Y HN 0.524 nan 8.280 nan 0.000 0.551 267 W N 3.099 124.500 121.300 0.167 0.000 2.308 267 W HA 0.480 5.140 4.660 0.000 0.000 0.311 267 W C -1.213 175.445 176.519 0.231 0.000 1.088 267 W CA -0.060 57.401 57.345 0.193 0.000 1.309 267 W CB 0.923 30.493 29.460 0.183 0.000 1.229 267 W HN 0.155 nan 8.180 nan 0.000 0.427 268 N N 3.857 122.378 118.700 -0.297 0.000 3.227 268 N HA 0.284 5.024 4.740 0.000 0.000 0.241 268 N C -1.429 173.841 175.510 -0.401 0.000 1.480 268 N CA -0.642 52.285 53.050 -0.205 0.000 0.886 268 N CB 0.686 39.233 38.487 0.101 0.000 1.406 268 N HN 0.088 nan 8.380 nan 0.000 0.514 269 F N 1.213 121.001 119.950 -0.270 0.000 2.545 269 F HA 0.258 4.785 4.527 0.000 0.000 0.348 269 F C 1.693 177.352 175.800 -0.235 0.000 1.163 269 F CA 0.163 57.955 58.000 -0.346 0.000 1.331 269 F CB 0.419 39.243 39.000 -0.293 0.000 1.138 269 F HN 0.263 nan 8.300 nan 0.000 0.602 270 R N 1.151 121.516 120.500 -0.225 0.000 2.441 270 R HA 0.412 4.752 4.340 0.000 0.000 0.284 270 R C -0.833 175.377 176.300 -0.151 0.000 1.070 270 R CA -0.123 55.713 56.100 -0.440 0.000 1.047 270 R CB 0.816 30.450 30.300 -1.111 0.000 1.016 270 R HN 0.630 nan 8.270 nan 0.000 0.477 271 S N 3.002 118.702 115.700 -0.001 0.000 2.775 271 S HA 0.502 4.972 4.470 0.000 0.000 0.277 271 S C 0.102 174.755 174.600 0.089 0.000 1.156 271 S CA 0.314 58.528 58.200 0.022 0.000 1.081 271 S CB 0.831 64.065 63.200 0.057 0.000 1.054 271 S HN 1.126 nan 8.310 nan 0.000 0.482 272 G N 5.177 114.002 108.800 0.043 0.000 2.583 272 G HA2 -0.298 3.662 3.960 0.000 0.000 0.292 272 G HA3 -0.298 3.662 3.960 0.000 0.000 0.292 272 G C 0.278 175.326 174.900 0.246 0.000 1.203 272 G CA 0.404 45.563 45.100 0.099 0.000 0.987 272 G HN 0.675 nan 8.290 nan 0.000 0.554 273 N N 1.322 120.191 118.700 0.282 0.000 2.276 273 N HA 0.377 5.118 4.740 0.000 0.000 0.212 273 N C 0.517 176.224 175.510 0.329 0.000 1.127 273 N CA 1.020 54.302 53.050 0.386 0.000 0.834 273 N CB 0.814 39.405 38.487 0.173 0.000 1.014 273 N HN 0.602 nan 8.380 nan 0.000 0.491 274 S N -0.592 115.348 115.700 0.399 0.000 2.921 274 S HA 0.493 4.963 4.470 0.000 0.000 0.315 274 S C -0.884 173.995 174.600 0.464 0.000 1.087 274 S CA -0.621 57.761 58.200 0.304 0.000 0.877 274 S CB 0.794 64.103 63.200 0.181 0.000 1.340 274 S HN 0.004 nan 8.310 nan 0.000 0.622 275 N N 0.578 119.483 118.700 0.342 0.000 2.459 275 N HA 0.438 5.178 4.740 0.000 0.000 0.288 275 N C -0.591 175.036 175.510 0.194 0.000 1.186 275 N CA -0.419 52.819 53.050 0.314 0.000 0.917 275 N CB 1.207 39.873 38.487 0.298 0.000 1.219 275 N HN 0.592 nan 8.380 nan 0.000 0.525 276 V N -1.114 118.895 119.914 0.158 0.000 2.999 276 V HA 0.060 4.180 4.120 0.000 0.000 0.307 276 V C 1.528 177.689 176.094 0.112 0.000 1.084 276 V CA -0.129 62.241 62.300 0.116 0.000 1.155 276 V CB 0.652 32.544 31.823 0.114 0.000 0.975 276 V HN 0.735 nan 8.190 nan 0.000 0.490 277 S N 1.890 117.641 115.700 0.084 0.000 2.383 277 S HA -0.050 4.420 4.470 0.000 0.000 0.227 277 S C 1.029 175.665 174.600 0.060 0.000 1.026 277 S CA 1.223 59.465 58.200 0.071 0.000 0.981 277 S CB -0.454 62.778 63.200 0.053 0.000 0.818 277 S HN 1.274 nan 8.310 nan 0.000 0.472 278 T N -0.177 114.416 114.554 0.065 0.000 2.925 278 T HA 0.795 5.145 4.350 0.000 0.000 0.285 278 T C -0.252 174.496 174.700 0.081 0.000 1.021 278 T CA -0.545 61.589 62.100 0.056 0.000 1.042 278 T CB 1.636 70.534 68.868 0.050 0.000 1.037 278 T HN 0.260 nan 8.240 nan 0.000 0.481 279 A N 2.296 125.143 122.820 0.046 0.000 2.462 279 A HA 0.493 4.814 4.320 0.000 0.000 0.243 279 A C 0.105 177.732 177.584 0.071 0.000 1.076 279 A CA -0.754 51.300 52.037 0.029 0.000 0.773 279 A CB -0.601 18.365 19.000 -0.056 0.000 1.010 279 A HN 0.970 nan 8.150 nan 0.000 0.493 280 Y N 0.131 120.483 120.300 0.086 0.000 2.379 280 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 280 Y C 0.748 176.720 175.900 0.120 0.000 1.238 280 Y CA -0.008 58.179 58.100 0.146 0.000 1.405 280 Y CB 0.601 39.189 38.460 0.214 0.000 1.310 280 Y HN 0.789 nan 8.280 nan 0.000 0.569 281 E N 0.584 120.933 120.200 0.249 0.000 2.511 281 E HA 0.303 4.653 4.350 0.000 0.000 0.209 281 E C -0.733 176.027 176.600 0.266 0.000 0.986 281 E CA -0.356 56.133 56.400 0.147 0.000 0.974 281 E CB 0.590 30.352 29.700 0.102 0.000 1.030 281 E HN 0.538 nan 8.360 nan 0.000 0.490 282 K N 0.561 121.225 120.400 0.441 0.000 2.553 282 K HA 0.573 4.893 4.320 0.000 0.000 0.250 282 K C -1.445 175.403 176.600 0.414 0.000 0.953 282 K CA -0.430 56.083 56.287 0.377 0.000 0.800 282 K CB 2.190 34.832 32.500 0.237 0.000 1.243 282 K HN 0.045 nan 8.250 nan 0.000 0.435 283 A N 4.206 127.221 122.820 0.324 0.000 2.843 283 A HA 0.275 4.595 4.320 0.000 0.000 0.248 283 A C 0.651 178.348 177.584 0.188 0.000 0.904 283 A CA -0.339 51.807 52.037 0.182 0.000 1.091 283 A CB -0.317 18.483 19.000 -0.333 0.000 1.208 283 A HN 0.774 nan 8.150 nan 0.000 0.476 284 I N -0.285 120.379 120.570 0.157 0.000 2.493 284 I HA -0.143 4.027 4.170 0.000 0.000 0.254 284 I C 2.428 178.536 176.117 -0.015 0.000 1.160 284 I CA 1.598 62.921 61.300 0.038 0.000 1.445 284 I CB -0.026 38.026 38.000 0.087 0.000 1.086 284 I HN 0.504 nan 8.210 nan 0.000 0.433 285 G N 0.135 108.966 108.800 0.051 0.000 2.679 285 G HA2 -0.148 3.812 3.960 0.000 0.000 0.212 285 G HA3 -0.148 3.812 3.960 0.000 0.000 0.212 285 G C 1.092 175.844 174.900 -0.246 0.000 1.137 285 G CA 0.114 45.161 45.100 -0.088 0.000 0.787 285 G HN 0.300 nan 8.290 nan 0.000 0.534 286 F N 0.004 119.885 119.950 -0.115 0.000 2.695 286 F HA 0.457 4.984 4.527 0.000 0.000 0.303 286 F C 1.122 176.866 175.800 -0.094 0.000 1.091 286 F CA -0.316 57.620 58.000 -0.107 0.000 1.300 286 F CB 0.229 39.158 39.000 -0.118 0.000 1.071 286 F HN -0.058 nan 8.300 nan 0.000 0.578 287 M N 1.419 120.953 119.600 -0.110 0.000 2.274 287 M HA 0.291 4.771 4.480 0.000 0.000 0.344 287 M C -2.423 173.838 176.300 -0.066 0.000 1.161 287 M CA -2.720 52.366 55.300 -0.358 0.000 1.126 287 M CB 0.192 32.122 32.600 -1.116 0.000 1.522 287 M HN -0.260 nan 8.290 nan 0.000 0.461 288 P HA 0.047 nan 4.420 nan 0.000 0.271 288 P C -0.258 177.208 177.300 0.276 0.000 1.220 288 P CA -0.210 62.957 63.100 0.112 0.000 0.768 288 P CB 0.175 31.781 31.700 -0.157 0.000 0.848 289 N N 3.389 122.244 118.700 0.259 0.000 2.440 289 N HA -0.022 4.718 4.740 0.000 0.000 0.265 289 N C 0.937 176.522 175.510 0.124 0.000 1.239 289 N CA 0.252 53.369 53.050 0.112 0.000 0.909 289 N CB 0.365 38.810 38.487 -0.069 0.000 1.066 289 N HN 0.361 nan 8.380 nan 0.000 0.474 290 L N 3.855 125.186 121.223 0.181 0.000 2.291 290 L HA -0.102 4.238 4.340 0.000 0.000 0.214 290 L C 2.065 178.972 176.870 0.061 0.000 1.120 290 L CA 0.446 55.376 54.840 0.150 0.000 0.799 290 L CB 0.094 42.229 42.059 0.127 0.000 0.925 290 L HN 0.426 nan 8.230 nan 0.000 0.446 291 V N -0.540 119.376 119.914 0.003 0.000 2.379 291 V HA -0.141 3.979 4.120 0.000 0.000 0.243 291 V C 2.660 178.701 176.094 -0.089 0.000 1.035 291 V CA 1.502 63.787 62.300 -0.026 0.000 1.035 291 V CB -0.574 31.231 31.823 -0.031 0.000 0.673 291 V HN 0.431 nan 8.190 nan 0.000 0.457 292 A N -0.523 122.152 122.820 -0.243 0.000 1.883 292 A HA -0.158 4.162 4.320 0.000 0.000 0.217 292 A C 0.983 178.330 177.584 -0.396 0.000 1.186 292 A CA 1.676 53.407 52.037 -0.510 0.000 0.624 292 A CB -0.465 17.895 19.000 -1.066 0.000 0.822 292 A HN 0.628 nan 8.150 nan 0.000 0.444 293 Y N -0.435 119.921 120.300 0.092 0.000 2.787 293 Y HA 0.412 4.962 4.550 0.000 0.000 0.352 293 Y C -2.818 173.146 175.900 0.106 0.000 1.027 293 Y CA -4.020 54.152 58.100 0.120 0.000 1.219 293 Y CB 0.184 38.737 38.460 0.155 0.000 1.110 293 Y HN 0.118 nan 8.280 nan 0.000 0.614 294 P HA 0.128 nan 4.420 nan 0.000 0.276 294 P C 0.073 177.434 177.300 0.101 0.000 1.244 294 P CA -0.546 62.625 63.100 0.119 0.000 0.801 294 P CB 1.232 32.984 31.700 0.088 0.000 1.006 295 K N 1.858 122.295 120.400 0.061 0.000 2.336 295 K HA 0.169 4.489 4.320 0.000 0.000 0.262 295 K C -2.043 174.572 176.600 0.026 0.000 0.992 295 K CA -1.098 55.210 56.287 0.035 0.000 0.927 295 K CB -0.921 31.584 32.500 0.007 0.000 0.956 295 K HN 0.374 nan 8.250 nan 0.000 0.495 296 P HA -0.020 nan 4.420 nan 0.000 0.266 296 P C -0.376 176.923 177.300 -0.003 0.000 1.195 296 P CA 0.265 63.365 63.100 0.000 0.000 0.768 296 P CB 0.640 32.334 31.700 -0.010 0.000 0.838 297 S N 1.182 116.877 115.700 -0.008 0.000 2.757 297 S HA 0.353 4.823 4.470 0.000 0.000 0.285 297 S C 0.223 174.813 174.600 -0.018 0.000 1.196 297 S CA -0.759 57.435 58.200 -0.009 0.000 0.856 297 S CB 0.676 63.874 63.200 -0.002 0.000 1.212 297 S HN 0.237 nan 8.310 nan 0.000 0.516 298 N N 0.801 119.491 118.700 -0.016 0.000 2.383 298 N HA 0.235 4.975 4.740 0.000 0.000 0.192 298 N C -0.061 175.432 175.510 -0.027 0.000 1.141 298 N CA 0.113 53.150 53.050 -0.022 0.000 0.851 298 N CB 0.038 38.515 38.487 -0.017 0.000 0.976 298 N HN 0.460 nan 8.380 nan 0.000 0.465 299 S N 0.756 116.441 115.700 -0.024 0.000 2.593 299 S HA 0.070 4.541 4.470 0.000 0.000 0.269 299 S C 0.601 175.153 174.600 -0.079 0.000 1.334 299 S CA -0.469 57.712 58.200 -0.032 0.000 1.015 299 S CB 1.472 64.669 63.200 -0.004 0.000 0.912 299 S HN 0.161 nan 8.310 nan 0.000 0.541 300 K N 1.797 122.117 120.400 -0.133 0.000 2.451 300 K HA -0.000 4.320 4.320 0.000 0.000 0.280 300 K C -0.032 176.339 176.600 -0.382 0.000 1.020 300 K CA 0.044 56.162 56.287 -0.281 0.000 1.008 300 K CB 0.347 32.603 32.500 -0.406 0.000 0.917 300 K HN 0.267 nan 8.250 nan 0.000 0.478 301 K N 4.567 124.786 120.400 -0.301 0.000 2.276 301 K HA 0.093 4.413 4.320 0.000 0.000 0.285 301 K C -1.258 175.186 176.600 -0.260 0.000 1.062 301 K CA -0.144 56.027 56.287 -0.193 0.000 0.918 301 K CB 0.350 32.796 32.500 -0.090 0.000 1.055 301 K HN 0.411 nan 8.250 nan 0.000 0.477 302 Y N 0.526 120.853 120.300 0.046 0.000 2.419 302 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 302 Y C 1.139 177.079 175.900 0.068 0.000 1.162 302 Y CA -0.448 57.685 58.100 0.055 0.000 1.174 302 Y CB 1.782 40.278 38.460 0.061 0.000 1.228 302 Y HN 0.679 nan 8.280 nan 0.000 0.473 303 A N 2.025 125.003 122.820 0.263 0.000 2.206 303 A HA -0.065 4.256 4.320 0.000 0.000 0.211 303 A C 1.930 179.620 177.584 0.176 0.000 1.158 303 A CA 0.657 52.797 52.037 0.171 0.000 0.761 303 A CB -0.648 18.444 19.000 0.152 0.000 0.801 303 A HN 0.871 nan 8.150 nan 0.000 0.473 304 R N 0.531 121.164 120.500 0.222 0.000 2.285 304 R HA -0.105 4.236 4.340 0.000 0.000 0.213 304 R C 0.497 177.006 176.300 0.348 0.000 1.068 304 R CA 1.290 57.539 56.100 0.248 0.000 1.004 304 R CB -0.614 29.814 30.300 0.215 0.000 0.873 304 R HN 0.457 nan 8.270 nan 0.000 0.467 305 D N 0.982 121.571 120.400 0.316 0.000 2.338 305 D HA 0.032 4.672 4.640 0.000 0.000 0.239 305 D C 0.303 176.578 176.300 -0.043 0.000 1.095 305 D CA 0.139 54.280 54.000 0.235 0.000 0.888 305 D CB -0.070 40.882 40.800 0.254 0.000 0.899 305 D HN 0.337 nan 8.370 nan 0.000 0.525 306 I N 0.036 120.578 120.570 -0.047 0.000 2.530 306 I HA 0.328 4.498 4.170 0.000 0.000 0.297 306 I C -0.747 175.277 176.117 -0.154 0.000 1.011 306 I CA -1.279 59.873 61.300 -0.247 0.000 1.107 306 I CB 2.651 40.508 38.000 -0.239 0.000 1.285 306 I HN -0.302 nan 8.210 nan 0.000 0.436 307 V N 5.856 125.586 119.914 -0.306 0.000 2.487 307 V HA 0.374 4.494 4.120 0.000 0.000 0.298 307 V C -0.984 174.945 176.094 -0.274 0.000 1.028 307 V CA -0.726 61.493 62.300 -0.134 0.000 0.860 307 V CB 1.571 33.366 31.823 -0.046 0.000 0.991 307 V HN 0.424 nan 8.190 nan 0.000 0.427 308 Y N 2.219 122.487 120.300 -0.053 0.000 2.323 308 Y HA 0.751 5.301 4.550 0.000 0.000 0.331 308 Y C 0.819 176.617 175.900 -0.170 0.000 1.092 308 Y CA 0.147 58.170 58.100 -0.128 0.000 1.150 308 Y CB 2.188 40.592 38.460 -0.094 0.000 1.200 308 Y HN 0.778 nan 8.280 nan 0.000 0.472 309 G N 0.664 109.291 108.800 -0.289 0.000 2.694 309 G HA2 0.589 4.549 3.960 0.000 0.000 0.290 309 G HA3 0.589 4.549 3.960 0.000 0.000 0.290 309 G C -1.539 173.060 174.900 -0.502 0.000 1.386 309 G CA -0.862 43.780 45.100 -0.763 0.000 0.872 309 G HN 0.375 nan 8.290 nan 0.000 0.475 310 T N 0.574 114.873 114.554 -0.425 0.000 2.824 310 T HA 0.573 4.924 4.350 0.000 0.000 0.282 310 T C -0.273 174.231 174.700 -0.325 0.000 0.993 310 T CA -0.157 61.752 62.100 -0.319 0.000 0.967 310 T CB 1.256 69.987 68.868 -0.228 0.000 0.960 310 T HN 0.727 nan 8.240 nan 0.000 0.441 311 I N -0.567 119.794 120.570 -0.350 0.000 3.133 311 I HA 0.770 4.940 4.170 0.000 0.000 0.311 311 I C -1.503 174.281 176.117 -0.555 0.000 1.072 311 I CA -1.781 59.385 61.300 -0.223 0.000 1.015 311 I CB 0.839 38.844 38.000 0.008 0.000 1.233 311 I HN 0.498 nan 8.210 nan 0.000 0.473 312 Y N 2.015 122.288 120.300 -0.044 0.000 2.338 312 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 312 Y C -0.535 175.252 175.900 -0.188 0.000 0.968 312 Y CA -0.783 57.260 58.100 -0.095 0.000 1.123 312 Y CB 1.688 40.118 38.460 -0.048 0.000 1.165 312 Y HN 0.393 nan 8.280 nan 0.000 0.452 313 L N 3.371 124.457 121.223 -0.228 0.000 2.462 313 L HA 0.251 4.591 4.340 0.000 0.000 0.272 313 L C 1.239 177.975 176.870 -0.223 0.000 1.166 313 L CA 0.418 55.029 54.840 -0.381 0.000 0.880 313 L CB 0.236 41.897 42.059 -0.663 0.000 1.142 313 L HN 1.090 nan 8.230 nan 0.000 0.473 314 G N 2.420 111.111 108.800 -0.183 0.000 2.187 314 G HA2 -0.247 3.713 3.960 0.000 0.000 0.261 314 G HA3 -0.247 3.713 3.960 0.000 0.000 0.261 314 G C 0.955 175.818 174.900 -0.062 0.000 1.000 314 G CA 0.568 45.600 45.100 -0.115 0.000 0.718 314 G HN 1.413 nan 8.290 nan 0.000 0.519 315 G N -1.248 107.535 108.800 -0.029 0.000 2.168 315 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 315 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 315 G C 0.318 175.208 174.900 -0.017 0.000 0.997 315 G CA 1.210 46.310 45.100 0.001 0.000 0.708 315 G HN 1.002 nan 8.290 nan 0.000 0.520 316 K N 0.463 120.856 120.400 -0.012 0.000 2.227 316 K HA 0.329 4.649 4.320 0.000 0.000 0.280 316 K C -1.388 175.206 176.600 -0.010 0.000 1.041 316 K CA -1.581 54.691 56.287 -0.025 0.000 0.905 316 K CB 2.236 34.719 32.500 -0.029 0.000 1.068 316 K HN -0.000 nan 8.250 nan 0.000 0.470 317 P HA -0.141 nan 4.420 nan 0.000 0.226 317 P C 0.113 177.408 177.300 -0.009 0.000 1.153 317 P CA 1.093 64.029 63.100 -0.273 0.000 0.777 317 P CB 0.200 31.752 31.700 -0.246 0.000 0.794 318 D N -1.005 119.441 120.400 0.077 0.000 2.358 318 D HA -0.015 4.626 4.640 0.000 0.000 0.224 318 D C 0.468 176.903 176.300 0.225 0.000 1.123 318 D CA 0.003 54.090 54.000 0.146 0.000 0.833 318 D CB -0.420 40.435 40.800 0.092 0.000 0.946 318 D HN 0.190 nan 8.370 nan 0.000 0.505 319 Q N 1.273 121.226 119.800 0.255 0.000 2.656 319 Q HA 0.242 4.582 4.340 0.000 0.000 0.389 319 Q C -2.503 173.573 176.000 0.126 0.000 0.883 319 Q CA -1.597 54.300 55.803 0.155 0.000 1.056 319 Q CB 1.799 30.446 28.738 -0.152 0.000 1.391 319 Q HN 0.258 nan 8.270 nan 0.000 0.399 320 P HA 0.210 nan 4.420 nan 0.000 0.271 320 P C -0.871 176.408 177.300 -0.036 0.000 1.218 320 P CA 0.078 63.044 63.100 -0.223 0.000 0.780 320 P CB 1.381 33.022 31.700 -0.098 0.000 0.901 321 A N 2.462 125.188 122.820 -0.157 0.000 2.515 321 A HA 0.538 4.858 4.320 0.000 0.000 0.298 321 A C -0.899 176.697 177.584 0.019 0.000 1.059 321 A CA -0.703 51.393 52.037 0.099 0.000 0.698 321 A CB 1.391 20.507 19.000 0.192 0.000 1.289 321 A HN 0.280 nan 8.150 nan 0.000 0.404 322 V N 2.584 122.553 119.914 0.091 0.000 2.465 322 V HA 0.361 4.481 4.120 0.000 0.000 0.279 322 V C 0.039 176.082 176.094 -0.084 0.000 1.045 322 V CA -0.153 62.140 62.300 -0.012 0.000 0.938 322 V CB 1.267 33.112 31.823 0.036 0.000 0.986 322 V HN 0.725 nan 8.190 nan 0.000 0.467 323 I N 5.510 125.934 120.570 -0.244 0.000 2.355 323 I HA 0.472 4.642 4.170 0.000 0.000 0.288 323 I C -0.111 175.748 176.117 -0.429 0.000 0.999 323 I CA -0.453 60.558 61.300 -0.481 0.000 1.163 323 I CB 0.666 38.366 38.000 -0.500 0.000 1.316 323 I HN 0.628 nan 8.210 nan 0.000 0.454 324 K N 6.222 126.331 120.400 -0.486 0.000 2.339 324 K HA 0.460 4.780 4.320 0.000 0.000 0.264 324 K C -1.176 175.068 176.600 -0.593 0.000 0.986 324 K CA -0.395 55.520 56.287 -0.620 0.000 0.866 324 K CB 1.287 33.415 32.500 -0.621 0.000 1.103 324 K HN 0.580 nan 8.250 nan 0.000 0.441 325 T N 2.814 116.967 114.554 -0.668 0.000 2.794 325 T HA 0.326 4.677 4.350 0.000 0.000 0.280 325 T C -0.799 173.297 174.700 -1.007 0.000 0.987 325 T CA -0.434 61.167 62.100 -0.830 0.000 0.993 325 T CB 1.576 69.891 68.868 -0.921 0.000 0.939 325 T HN 0.492 nan 8.240 nan 0.000 0.449 326 T N 3.314 117.250 114.554 -1.030 0.000 2.861 326 T HA 0.594 4.944 4.350 0.000 0.000 0.287 326 T C -0.992 173.145 174.700 -0.939 0.000 1.003 326 T CA -0.543 61.032 62.100 -0.875 0.000 0.977 326 T CB 0.570 69.140 68.868 -0.497 0.000 0.996 326 T HN 0.321 nan 8.240 nan 0.000 0.448 327 F N 2.129 121.862 119.950 -0.363 0.000 2.427 327 F HA 0.424 4.952 4.527 0.000 0.000 0.346 327 F C 1.234 176.965 175.800 -0.115 0.000 1.120 327 F CA -1.212 56.591 58.000 -0.328 0.000 1.033 327 F CB 0.460 39.085 39.000 -0.625 0.000 1.126 327 F HN 0.721 nan 8.300 nan 0.000 0.462 328 N N 1.253 120.032 118.700 0.132 0.000 2.776 328 N HA -0.205 4.535 4.740 0.000 0.000 0.250 328 N C 0.537 176.086 175.510 0.065 0.000 1.112 328 N CA 0.234 53.370 53.050 0.144 0.000 0.733 328 N CB -0.434 38.187 38.487 0.223 0.000 1.097 328 N HN 0.605 nan 8.380 nan 0.000 0.558 329 Q N -0.086 119.716 119.800 0.003 0.000 2.247 329 Q HA 0.121 4.461 4.340 0.000 0.000 0.211 329 Q C 0.142 176.123 176.000 -0.032 0.000 0.861 329 Q CA 0.553 56.344 55.803 -0.020 0.000 0.949 329 Q CB 0.580 29.284 28.738 -0.055 0.000 1.115 329 Q HN 0.414 nan 8.270 nan 0.000 0.507 330 E N 1.731 121.913 120.200 -0.030 0.000 2.349 330 E HA 0.183 4.533 4.350 0.000 0.000 0.262 330 E C 0.354 176.944 176.600 -0.018 0.000 1.088 330 E CA 0.057 56.438 56.400 -0.032 0.000 0.899 330 E CB 1.030 30.706 29.700 -0.040 0.000 1.044 330 E HN 0.103 nan 8.360 nan 0.000 0.420 331 T N -3.419 111.122 114.554 -0.021 0.000 2.948 331 T HA 0.573 4.923 4.350 0.000 0.000 0.285 331 T C 0.819 175.509 174.700 -0.017 0.000 1.019 331 T CA -0.315 61.775 62.100 -0.017 0.000 1.013 331 T CB 1.467 70.324 68.868 -0.018 0.000 1.117 331 T HN 0.608 nan 8.240 nan 0.000 0.533 332 G N -0.050 108.741 108.800 -0.015 0.000 2.198 332 G HA2 -0.073 3.887 3.960 0.000 0.000 0.257 332 G HA3 -0.073 3.887 3.960 0.000 0.000 0.257 332 G C 0.262 175.158 174.900 -0.006 0.000 1.042 332 G CA 0.017 45.110 45.100 -0.012 0.000 0.791 332 G HN 2.021 nan 8.290 nan 0.000 0.502 333 C N -3.380 115.917 119.300 -0.003 0.000 3.303 333 C HA 0.782 5.242 4.460 0.000 0.000 0.340 333 C C 0.833 175.811 174.990 -0.020 0.000 1.274 333 C CA -0.209 58.820 59.018 0.017 0.000 1.234 333 C CB 1.604 29.369 27.740 0.043 0.000 1.532 333 C HN 0.335 nan 8.230 nan 0.000 0.483 334 E N -0.120 120.058 120.200 -0.038 0.000 2.122 334 E HA 0.227 4.577 4.350 0.000 0.000 0.190 334 E C -0.317 175.975 176.600 -0.513 0.000 0.977 334 E CA 1.405 57.629 56.400 -0.293 0.000 0.820 334 E CB 0.097 29.598 29.700 -0.331 0.000 0.770 334 E HN 0.710 nan 8.360 nan 0.000 0.462 335 Y N -1.329 119.085 120.300 0.190 0.000 2.581 335 Y HA 0.533 5.083 4.550 0.000 0.000 0.345 335 Y C -0.479 175.596 175.900 0.292 0.000 1.036 335 Y CA -0.987 57.248 58.100 0.225 0.000 1.042 335 Y CB 2.226 40.818 38.460 0.220 0.000 1.289 335 Y HN -0.112 nan 8.280 nan 0.000 0.471 336 S N 0.802 116.746 115.700 0.406 0.000 2.537 336 S HA 0.831 5.302 4.470 0.000 0.000 0.270 336 S C -1.597 173.123 174.600 0.200 0.000 1.142 336 S CA -0.774 57.591 58.200 0.275 0.000 0.870 336 S CB 1.521 64.765 63.200 0.074 0.000 1.112 336 S HN 0.560 nan 8.310 nan 0.000 0.466 337 I N 2.314 122.955 120.570 0.118 0.000 2.447 337 I HA 0.499 4.669 4.170 0.000 0.000 0.287 337 I C -0.293 175.577 176.117 -0.412 0.000 1.023 337 I CA -0.411 60.793 61.300 -0.160 0.000 1.083 337 I CB 2.339 40.311 38.000 -0.046 0.000 1.245 337 I HN 0.929 nan 8.210 nan 0.000 0.434 338 T N 2.656 116.848 114.554 -0.604 0.000 2.841 338 T HA 0.662 5.013 4.350 0.000 0.000 0.283 338 T C -0.884 173.379 174.700 -0.729 0.000 1.000 338 T CA -0.540 61.247 62.100 -0.522 0.000 0.977 338 T CB 1.204 69.890 68.868 -0.303 0.000 0.979 338 T HN 0.144 nan 8.240 nan 0.000 0.446 339 F N 2.632 122.466 119.950 -0.194 0.000 2.375 339 F HA 0.489 5.016 4.527 0.000 0.000 0.361 339 F C 0.398 175.995 175.800 -0.339 0.000 1.117 339 F CA -1.072 56.744 58.000 -0.306 0.000 1.037 339 F CB 1.450 40.372 39.000 -0.129 0.000 1.192 339 F HN 0.681 nan 8.300 nan 0.000 0.452 340 N N 2.991 121.492 118.700 -0.333 0.000 2.425 340 N HA 0.505 5.245 4.740 0.000 0.000 0.268 340 N C -1.545 173.653 175.510 -0.521 0.000 0.991 340 N CA -0.277 52.577 53.050 -0.327 0.000 0.931 340 N CB 0.649 38.977 38.487 -0.264 0.000 1.130 340 N HN 0.255 nan 8.380 nan 0.000 0.493 341 F N 1.972 121.646 119.950 -0.459 0.000 2.436 341 F HA 0.509 5.036 4.527 0.000 0.000 0.340 341 F C 0.572 176.203 175.800 -0.282 0.000 1.113 341 F CA -0.391 57.362 58.000 -0.413 0.000 1.022 341 F CB 1.607 40.115 39.000 -0.820 0.000 1.128 341 F HN 0.465 nan 8.300 nan 0.000 0.466 342 S N 2.127 117.936 115.700 0.182 0.000 2.607 342 S HA 0.829 5.299 4.470 0.000 0.000 0.273 342 S C -1.709 173.145 174.600 0.424 0.000 1.148 342 S CA -0.965 57.302 58.200 0.112 0.000 0.833 342 S CB 1.794 64.933 63.200 -0.102 0.000 1.130 342 S HN 0.752 nan 8.310 nan 0.000 0.470 343 W N -0.141 121.233 121.300 0.122 0.000 3.213 343 W HA 0.704 5.364 4.660 0.000 0.000 0.318 343 W C 0.133 176.671 176.519 0.032 0.000 1.248 343 W CA -0.328 57.089 57.345 0.121 0.000 1.187 343 W CB 0.900 30.534 29.460 0.290 0.000 1.403 343 W HN 0.764 nan 8.180 nan 0.000 0.556 344 S N -0.427 115.347 115.700 0.122 0.000 2.505 344 S HA 0.267 4.737 4.470 0.000 0.000 0.216 344 S C 0.332 174.910 174.600 -0.036 0.000 1.018 344 S CA -0.303 57.890 58.200 -0.012 0.000 0.911 344 S CB -0.039 63.153 63.200 -0.015 0.000 0.818 344 S HN 0.440 nan 8.310 nan 0.000 0.497 345 K N 1.901 122.249 120.400 -0.087 0.000 2.168 345 K HA 0.332 4.652 4.320 0.000 0.000 0.258 345 K C -0.668 175.757 176.600 -0.291 0.000 1.010 345 K CA -0.022 56.082 56.287 -0.305 0.000 0.929 345 K CB 0.460 32.565 32.500 -0.658 0.000 0.998 345 K HN 0.017 nan 8.250 nan 0.000 0.479 346 T N 2.883 117.309 114.554 -0.212 0.000 3.151 346 T HA 0.173 4.523 4.350 0.000 0.000 0.332 346 T C -0.724 173.957 174.700 -0.031 0.000 1.245 346 T CA -0.342 61.724 62.100 -0.055 0.000 1.019 346 T CB -0.476 68.389 68.868 -0.004 0.000 1.109 346 T HN 0.210 nan 8.240 nan 0.000 0.621 347 Y N 1.993 122.392 120.300 0.164 0.000 2.309 347 Y HA 0.321 4.871 4.550 0.000 0.000 0.327 347 Y C 0.919 176.857 175.900 0.063 0.000 1.172 347 Y CA -1.396 56.748 58.100 0.073 0.000 1.280 347 Y CB 0.607 39.062 38.460 -0.008 0.000 1.234 347 Y HN 0.497 nan 8.280 nan 0.000 0.512 348 E N 3.623 123.948 120.200 0.209 0.000 2.141 348 E HA 0.266 4.616 4.350 0.000 0.000 0.259 348 E C -0.891 175.746 176.600 0.060 0.000 0.883 348 E CA -0.462 56.006 56.400 0.112 0.000 0.744 348 E CB -0.005 29.743 29.700 0.081 0.000 1.150 348 E HN 0.650 nan 8.360 nan 0.000 0.420 349 N N 2.237 120.958 118.700 0.035 0.000 2.746 349 N HA -0.133 4.607 4.740 0.000 0.000 0.250 349 N C -1.339 174.131 175.510 -0.068 0.000 1.055 349 N CA 0.741 53.777 53.050 -0.023 0.000 0.699 349 N CB -1.214 37.258 38.487 -0.025 0.000 0.919 349 N HN 0.208 nan 8.380 nan 0.000 0.548 350 V N 0.401 120.259 119.914 -0.093 0.000 2.370 350 V HA 0.198 4.318 4.120 0.000 0.000 0.283 350 V C 0.829 176.793 176.094 -0.217 0.000 1.023 350 V CA -0.741 61.436 62.300 -0.205 0.000 0.857 350 V CB 1.981 33.569 31.823 -0.392 0.000 0.985 350 V HN 0.214 nan 8.190 nan 0.000 0.443 351 E N 3.440 123.515 120.200 -0.208 0.000 2.344 351 E HA 0.127 4.477 4.350 0.000 0.000 0.270 351 E C -0.861 175.650 176.600 -0.150 0.000 1.021 351 E CA -0.412 55.887 56.400 -0.169 0.000 0.887 351 E CB 0.579 30.199 29.700 -0.133 0.000 0.997 351 E HN 0.569 nan 8.360 nan 0.000 0.429 352 F N 4.943 124.801 119.950 -0.154 0.000 2.566 352 F HA 0.113 4.640 4.527 0.000 0.000 0.349 352 F C -0.413 175.331 175.800 -0.095 0.000 1.245 352 F CA -0.208 57.700 58.000 -0.153 0.000 1.169 352 F CB 0.104 39.033 39.000 -0.118 0.000 1.470 352 F HN 0.383 nan 8.300 nan 0.000 0.634 353 E N 1.760 121.877 120.200 -0.138 0.000 2.290 353 E HA 0.477 4.827 4.350 0.000 0.000 0.274 353 E C -0.891 175.613 176.600 -0.160 0.000 0.889 353 E CA -0.984 55.378 56.400 -0.064 0.000 0.760 353 E CB 1.439 31.130 29.700 -0.014 0.000 1.206 353 E HN 0.218 nan 8.360 nan 0.000 0.419 354 T N -0.165 114.338 114.554 -0.085 0.000 2.940 354 T HA 0.665 5.015 4.350 0.000 0.000 0.288 354 T C 0.508 175.219 174.700 0.017 0.000 1.033 354 T CA -0.258 61.799 62.100 -0.072 0.000 1.033 354 T CB 1.228 70.096 68.868 -0.000 0.000 1.079 354 T HN 0.714 nan 8.240 nan 0.000 0.496 355 T N 0.671 115.258 114.554 0.056 0.000 2.667 355 T HA 0.417 4.767 4.350 0.000 0.000 0.305 355 T C 0.361 175.154 174.700 0.154 0.000 1.022 355 T CA -0.708 61.459 62.100 0.113 0.000 0.995 355 T CB 0.064 69.035 68.868 0.172 0.000 1.026 355 T HN 0.658 nan 8.240 nan 0.000 0.527 356 S N 0.336 116.141 115.700 0.175 0.000 2.608 356 S HA 0.666 5.136 4.470 0.000 0.000 0.291 356 S C -1.105 173.689 174.600 0.323 0.000 1.146 356 S CA -0.655 57.674 58.200 0.214 0.000 1.043 356 S CB 0.605 63.898 63.200 0.156 0.000 1.037 356 S HN 0.628 nan 8.310 nan 0.000 0.520 357 F N 1.373 121.426 119.950 0.171 0.000 2.556 357 F HA 0.549 5.076 4.527 0.000 0.000 0.314 357 F C -0.488 175.465 175.800 0.254 0.000 1.106 357 F CA -0.366 57.761 58.000 0.212 0.000 0.911 357 F CB 1.652 40.787 39.000 0.226 0.000 1.190 357 F HN 0.432 nan 8.300 nan 0.000 0.448 358 T N 7.030 121.313 114.554 -0.451 0.000 2.823 358 T HA 0.684 5.034 4.350 0.000 0.000 0.279 358 T C -1.040 173.267 174.700 -0.655 0.000 0.998 358 T CA -0.183 61.667 62.100 -0.417 0.000 0.994 358 T CB 0.909 69.665 68.868 -0.188 0.000 0.960 358 T HN 0.477 nan 8.240 nan 0.000 0.448 359 F N -0.210 119.490 119.950 -0.415 0.000 2.824 359 F HA 0.900 5.427 4.527 0.000 0.000 0.330 359 F C -0.314 175.484 175.800 -0.003 0.000 1.175 359 F CA -1.322 56.559 58.000 -0.199 0.000 0.974 359 F CB 1.016 39.992 39.000 -0.039 0.000 1.430 359 F HN 0.548 nan 8.300 nan 0.000 0.507 360 S N -0.279 115.566 115.700 0.242 0.000 2.661 360 S HA 0.885 5.356 4.470 0.000 0.000 0.285 360 S C -1.650 173.147 174.600 0.328 0.000 1.138 360 S CA -0.534 57.718 58.200 0.087 0.000 0.855 360 S CB 2.204 65.388 63.200 -0.026 0.000 1.136 360 S HN 1.552 nan 8.310 nan 0.000 0.484 361 Y N -1.437 118.889 120.300 0.043 0.000 2.609 361 Y HA 0.735 5.285 4.550 0.000 0.000 0.336 361 Y C -1.342 174.546 175.900 -0.020 0.000 1.129 361 Y CA -1.618 56.458 58.100 -0.040 0.000 1.040 361 Y CB 0.489 38.622 38.460 -0.546 0.000 1.310 361 Y HN 0.683 nan 8.280 nan 0.000 0.460 362 I N 3.053 123.788 120.570 0.276 0.000 2.471 362 I HA 0.500 4.670 4.170 0.000 0.000 0.286 362 I C 0.474 176.659 176.117 0.113 0.000 1.079 362 I CA -0.349 60.999 61.300 0.081 0.000 1.398 362 I CB 0.951 38.927 38.000 -0.040 0.000 1.403 362 I HN 0.817 nan 8.210 nan 0.000 0.530 363 A N 4.830 127.624 122.820 -0.043 0.000 2.316 363 A HA 0.230 4.551 4.320 0.000 0.000 0.284 363 A C 0.885 178.450 177.584 -0.031 0.000 1.115 363 A CA -0.450 51.556 52.037 -0.052 0.000 0.812 363 A CB 1.030 19.918 19.000 -0.187 0.000 1.064 363 A HN 0.763 nan 8.150 nan 0.000 0.489 364 Q N 0.673 120.461 119.800 -0.020 0.000 2.084 364 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 364 Q C 0.529 176.525 176.000 -0.007 0.000 0.978 364 Q CA 2.433 58.241 55.803 0.008 0.000 0.844 364 Q CB -0.083 28.651 28.738 -0.006 0.000 0.898 364 Q HN 0.888 nan 8.270 nan 0.000 0.426 365 E N 0.000 120.175 120.200 -0.042 0.000 2.725 365 E HA 0.000 4.350 4.350 0.000 0.000 0.291 365 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 365 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440