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_B DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPEIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFDFS 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 0.000 174.643 174.700 -0.095 0.000 1.109 183 T CA 0.000 61.812 62.100 -0.480 0.000 1.349 183 T CB 0.000 68.544 68.868 -0.539 0.000 0.612 184 R N 1.069 121.584 120.500 0.025 0.000 2.300 184 R HA 0.237 4.577 4.340 0.000 0.000 0.199 184 R C -0.238 176.228 176.300 0.277 0.000 0.920 184 R CA 0.600 56.785 56.100 0.142 0.000 1.046 184 R CB 0.550 30.844 30.300 -0.010 0.000 0.984 184 R HN 0.107 nan 8.270 nan 0.000 0.493 185 T N 0.803 115.443 114.554 0.145 0.000 2.881 185 T HA 0.388 4.738 4.350 0.000 0.000 0.291 185 T C -0.855 173.642 174.700 -0.339 0.000 0.990 185 T CA -0.478 61.585 62.100 -0.061 0.000 0.976 185 T CB 2.020 70.718 68.868 -0.283 0.000 0.970 185 T HN -0.020 nan 8.240 nan 0.000 0.438 186 L N 4.946 125.801 121.223 -0.613 0.000 2.296 186 L HA 0.774 5.114 4.340 0.000 0.000 0.286 186 L C -0.869 175.636 176.870 -0.608 0.000 1.023 186 L CA -0.693 53.495 54.840 -1.088 0.000 0.812 186 L CB 1.080 42.164 42.059 -1.625 0.000 1.223 186 L HN 0.720 nan 8.230 nan 0.000 0.421 187 W N 2.031 122.868 121.300 -0.770 0.000 2.988 187 W HA 0.390 5.050 4.660 0.000 0.000 0.355 187 W C 0.092 176.597 176.519 -0.024 0.000 1.233 187 W CA -0.930 56.255 57.345 -0.267 0.000 1.176 187 W CB 0.471 29.887 29.460 -0.073 0.000 1.477 187 W HN 0.419 nan 8.180 nan 0.000 0.582 188 T N -1.451 113.244 114.554 0.235 0.000 3.107 188 T HA 0.327 4.677 4.350 0.000 0.000 0.249 188 T C 0.763 175.256 174.700 -0.346 0.000 1.096 188 T CA 0.976 63.147 62.100 0.118 0.000 1.012 188 T CB -1.002 67.972 68.868 0.177 0.000 0.977 188 T HN 1.689 nan 8.240 nan 0.000 0.527 189 T N -0.649 113.166 114.554 -1.231 0.000 0.541 189 T HA -0.087 4.263 4.350 0.000 0.000 0.774 189 T C -2.730 171.368 174.700 -1.004 0.000 0.992 189 T CA -0.106 61.001 62.100 -1.655 0.000 4.077 189 T CB -1.499 66.990 68.868 -0.632 0.000 2.303 189 T HN 0.216 nan 8.240 nan 0.000 0.398 190 P HA 0.229 nan 4.420 nan 0.000 0.258 190 P C 0.121 177.288 177.300 -0.221 0.000 1.416 190 P CA 0.392 63.262 63.100 -0.382 0.000 0.927 190 P CB -0.285 31.267 31.700 -0.246 0.000 1.444 191 D N 0.107 120.367 120.400 -0.235 0.000 2.398 191 D HA 0.066 4.706 4.640 0.000 0.000 0.264 191 D C 0.834 177.054 176.300 -0.133 0.000 1.263 191 D CA -0.047 53.859 54.000 -0.158 0.000 1.037 191 D CB -0.502 40.198 40.800 -0.167 0.000 1.101 191 D HN -0.122 nan 8.370 nan 0.000 0.551 192 T N -3.840 110.649 114.554 -0.108 0.000 3.215 192 T HA 0.271 4.621 4.350 0.000 0.000 0.271 192 T C -0.006 174.634 174.700 -0.100 0.000 1.012 192 T CA -0.717 61.329 62.100 -0.089 0.000 0.899 192 T CB -0.728 68.102 68.868 -0.063 0.000 1.089 192 T HN 0.222 nan 8.240 nan 0.000 0.552 193 S N 4.154 119.773 115.700 -0.136 0.000 2.488 193 S HA 0.320 4.790 4.470 0.000 0.000 0.278 193 S C -2.385 172.139 174.600 -0.127 0.000 1.259 193 S CA -0.777 57.335 58.200 -0.147 0.000 1.061 193 S CB 0.414 63.479 63.200 -0.224 0.000 0.910 193 S HN 0.294 nan 8.310 nan 0.000 0.491 194 P HA 0.057 nan 4.420 nan 0.000 0.262 194 P C 0.221 177.491 177.300 -0.049 0.000 1.182 194 P CA 0.182 63.240 63.100 -0.070 0.000 0.761 194 P CB 0.277 31.936 31.700 -0.069 0.000 0.795 195 N N 0.852 119.540 118.700 -0.020 0.000 2.116 195 N HA 0.089 4.829 4.740 0.000 0.000 0.230 195 N C -1.012 174.517 175.510 0.031 0.000 1.326 195 N CA -0.074 52.994 53.050 0.029 0.000 0.867 195 N CB -0.293 38.229 38.487 0.057 0.000 1.174 195 N HN 0.276 nan 8.380 nan 0.000 0.506 196 C N 0.474 119.775 119.300 0.002 0.000 2.698 196 C HA 0.761 5.221 4.460 0.000 0.000 0.309 196 C C -0.897 174.079 174.990 -0.022 0.000 1.186 196 C CA -0.036 58.980 59.018 -0.002 0.000 1.474 196 C CB 1.063 28.805 27.740 0.004 0.000 2.020 196 C HN 0.374 nan 8.230 nan 0.000 0.474 197 T N 6.040 120.583 114.554 -0.019 0.000 2.788 197 T HA 0.413 4.763 4.350 0.000 0.000 0.296 197 T C 0.882 175.565 174.700 -0.028 0.000 1.009 197 T CA -0.148 61.937 62.100 -0.026 0.000 0.949 197 T CB 0.864 69.723 68.868 -0.016 0.000 0.946 197 T HN 0.591 nan 8.240 nan 0.000 0.453 198 I N 1.356 121.892 120.570 -0.056 0.000 2.685 198 I HA 0.208 4.378 4.170 0.000 0.000 0.251 198 I C 2.220 178.342 176.117 0.008 0.000 1.102 198 I CA 0.362 61.617 61.300 -0.074 0.000 1.442 198 I CB 0.023 37.849 38.000 -0.290 0.000 1.194 198 I HN 0.657 nan 8.210 nan 0.000 0.448 199 A N -0.345 122.495 122.820 0.033 0.000 2.141 199 A HA 0.248 4.568 4.320 0.000 0.000 0.201 199 A C 0.535 178.120 177.584 0.001 0.000 1.344 199 A CA -0.010 52.062 52.037 0.059 0.000 0.971 199 A CB 0.282 19.325 19.000 0.071 0.000 1.035 199 A HN 0.458 nan 8.150 nan 0.000 0.480 200 Q N -0.527 119.261 119.800 -0.019 0.000 2.462 200 Q HA 0.468 4.808 4.340 0.000 0.000 0.285 200 Q C -1.637 174.344 176.000 -0.031 0.000 1.035 200 Q CA -0.893 54.893 55.803 -0.027 0.000 0.799 200 Q CB 0.819 29.534 28.738 -0.037 0.000 1.452 200 Q HN 0.002 nan 8.270 nan 0.000 0.404 201 D N 1.801 122.185 120.400 -0.026 0.000 2.662 201 D HA -0.090 4.550 4.640 0.000 0.000 0.233 201 D C -0.498 175.783 176.300 -0.031 0.000 1.129 201 D CA 1.102 55.089 54.000 -0.023 0.000 0.851 201 D CB 0.334 41.123 40.800 -0.017 0.000 1.152 201 D HN 0.565 nan 8.370 nan 0.000 0.507 202 K N 2.583 122.966 120.400 -0.028 0.000 3.311 202 K HA -0.223 4.097 4.320 0.000 0.000 0.270 202 K C -0.190 176.374 176.600 -0.059 0.000 0.927 202 K CA 0.850 57.116 56.287 -0.035 0.000 0.706 202 K CB -0.897 31.587 32.500 -0.026 0.000 1.418 202 K HN 0.613 nan 8.250 nan 0.000 0.459 203 D N -0.661 119.697 120.400 -0.069 0.000 2.339 203 D HA -0.013 4.627 4.640 0.000 0.000 0.217 203 D C 0.296 176.529 176.300 -0.112 0.000 1.050 203 D CA 0.383 54.325 54.000 -0.096 0.000 0.856 203 D CB 0.301 41.047 40.800 -0.090 0.000 0.922 203 D HN 0.288 nan 8.370 nan 0.000 0.518 204 S N -1.644 114.002 115.700 -0.091 0.000 2.588 204 S HA 0.540 5.010 4.470 0.000 0.000 0.269 204 S C -1.233 173.333 174.600 -0.057 0.000 1.157 204 S CA -1.247 56.902 58.200 -0.085 0.000 0.824 204 S CB 2.137 65.270 63.200 -0.111 0.000 1.126 204 S HN 0.027 nan 8.310 nan 0.000 0.464 205 K N 1.180 121.553 120.400 -0.046 0.000 2.425 205 K HA 0.633 4.954 4.320 0.000 0.000 0.259 205 K C -1.473 175.122 176.600 -0.008 0.000 0.978 205 K CA -0.811 55.456 56.287 -0.033 0.000 0.883 205 K CB 0.896 33.369 32.500 -0.046 0.000 1.110 205 K HN 0.694 nan 8.250 nan 0.000 0.436 206 L N 4.198 125.429 121.223 0.013 0.000 2.260 206 L HA 0.474 4.814 4.340 0.000 0.000 0.289 206 L C -0.955 175.949 176.870 0.056 0.000 1.057 206 L CA 0.425 55.288 54.840 0.038 0.000 0.811 206 L CB 1.192 43.287 42.059 0.060 0.000 1.184 206 L HN 0.715 nan 8.230 nan 0.000 0.429 207 T N 6.788 121.376 114.554 0.057 0.000 2.743 207 T HA 0.564 4.914 4.350 0.000 0.000 0.292 207 T C -0.811 173.970 174.700 0.136 0.000 0.972 207 T CA -0.172 61.968 62.100 0.068 0.000 0.967 207 T CB 0.735 69.624 68.868 0.035 0.000 0.926 207 T HN 0.463 nan 8.240 nan 0.000 0.459 208 L N 5.035 126.396 121.223 0.230 0.000 2.410 208 L HA 0.753 5.093 4.340 0.000 0.000 0.270 208 L C -1.385 175.744 176.870 0.431 0.000 0.983 208 L CA -0.662 54.381 54.840 0.339 0.000 0.822 208 L CB 1.928 44.250 42.059 0.439 0.000 1.285 208 L HN 0.422 nan 8.230 nan 0.000 0.409 209 V N 6.159 126.289 119.914 0.360 0.000 2.483 209 V HA 0.504 4.624 4.120 0.000 0.000 0.297 209 V C -0.422 175.823 176.094 0.252 0.000 1.027 209 V CA -0.527 61.980 62.300 0.345 0.000 0.855 209 V CB 1.667 33.679 31.823 0.315 0.000 0.995 209 V HN 0.597 nan 8.190 nan 0.000 0.424 210 L N 4.188 125.551 121.223 0.234 0.000 2.298 210 L HA 0.612 4.952 4.340 0.000 0.000 0.284 210 L C -0.100 176.890 176.870 0.200 0.000 1.013 210 L CA -0.133 54.844 54.840 0.228 0.000 0.824 210 L CB 1.952 44.242 42.059 0.384 0.000 1.221 210 L HN 0.580 nan 8.230 nan 0.000 0.418 211 T N 2.652 117.265 114.554 0.098 0.000 2.786 211 T HA 0.211 4.561 4.350 0.000 0.000 0.283 211 T C -0.191 174.486 174.700 -0.038 0.000 0.992 211 T CA -0.577 61.564 62.100 0.068 0.000 0.954 211 T CB 1.588 70.450 68.868 -0.010 0.000 0.934 211 T HN 0.373 nan 8.240 nan 0.000 0.440 212 K N 2.274 122.629 120.400 -0.074 0.000 2.349 212 K HA 0.284 4.604 4.320 0.000 0.000 0.288 212 K C -0.689 175.771 176.600 -0.234 0.000 1.058 212 K CA -0.405 55.677 56.287 -0.343 0.000 0.953 212 K CB 0.100 32.173 32.500 -0.712 0.000 0.997 212 K HN 0.622 nan 8.250 nan 0.000 0.477 213 C N 5.192 124.352 119.300 -0.234 0.000 2.842 213 C HA 0.424 4.884 4.460 0.000 0.000 0.311 213 C C 0.938 175.819 174.990 -0.181 0.000 1.312 213 C CA -0.175 58.739 59.018 -0.173 0.000 1.651 213 C CB -1.051 26.601 27.740 -0.146 0.000 1.826 213 C HN 1.213 nan 8.230 nan 0.000 0.491 214 G N 2.618 111.300 108.800 -0.197 0.000 2.565 214 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 214 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 214 G C 1.132 175.913 174.900 -0.198 0.000 1.165 214 G CA 0.475 45.468 45.100 -0.177 0.000 0.977 214 G HN 0.659 nan 8.290 nan 0.000 0.546 215 S N 1.069 116.676 115.700 -0.155 0.000 2.603 215 S HA 0.241 4.712 4.470 0.000 0.000 0.229 215 S C 0.886 175.386 174.600 -0.167 0.000 0.972 215 S CA 1.593 59.705 58.200 -0.146 0.000 0.935 215 S CB 0.172 63.309 63.200 -0.105 0.000 0.769 215 S HN 0.619 nan 8.310 nan 0.000 0.536 216 Q N 0.418 120.098 119.800 -0.201 0.000 2.375 216 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 216 Q C -1.324 174.457 176.000 -0.365 0.000 1.074 216 Q CA -0.733 54.924 55.803 -0.244 0.000 0.808 216 Q CB 1.512 30.149 28.738 -0.168 0.000 1.327 216 Q HN 0.145 nan 8.270 nan 0.000 0.441 217 I N 2.905 123.125 120.570 -0.585 0.000 2.359 217 I HA 0.243 4.413 4.170 0.000 0.000 0.294 217 I C -0.459 175.347 176.117 -0.519 0.000 0.987 217 I CA -0.695 60.208 61.300 -0.661 0.000 1.225 217 I CB 1.101 38.402 38.000 -1.164 0.000 1.366 217 I HN 0.492 nan 8.210 nan 0.000 0.466 218 L N 7.032 128.064 121.223 -0.318 0.000 2.264 218 L HA 0.720 5.060 4.340 0.000 0.000 0.289 218 L C -0.075 176.637 176.870 -0.265 0.000 1.044 218 L CA 0.023 54.708 54.840 -0.259 0.000 0.807 218 L CB 0.907 42.868 42.059 -0.163 0.000 1.192 218 L HN 0.698 nan 8.230 nan 0.000 0.425 219 A N 5.098 127.646 122.820 -0.453 0.000 2.350 219 A HA 0.634 4.954 4.320 0.000 0.000 0.324 219 A C -0.913 176.461 177.584 -0.350 0.000 1.118 219 A CA -0.731 51.034 52.037 -0.453 0.000 0.783 219 A CB 0.880 19.311 19.000 -0.949 0.000 1.236 219 A HN 0.765 nan 8.150 nan 0.000 0.457 220 N N 1.282 119.950 118.700 -0.054 0.000 2.295 220 N HA 0.557 5.297 4.740 0.000 0.000 0.293 220 N C -2.131 173.482 175.510 0.171 0.000 1.040 220 N CA -0.151 52.930 53.050 0.053 0.000 0.840 220 N CB 2.090 40.620 38.487 0.072 0.000 1.468 220 N HN 0.562 nan 8.380 nan 0.000 0.478 221 V N 2.155 122.210 119.914 0.235 0.000 2.971 221 V HA 0.777 4.897 4.120 0.000 0.000 0.309 221 V C -1.103 175.116 176.094 0.208 0.000 1.130 221 V CA -0.238 62.190 62.300 0.213 0.000 0.964 221 V CB 2.119 34.059 31.823 0.195 0.000 1.029 221 V HN 0.915 nan 8.190 nan 0.000 0.427 222 S N 5.425 121.215 115.700 0.149 0.000 2.596 222 S HA 0.861 5.331 4.470 0.000 0.000 0.270 222 S C -1.677 172.992 174.600 0.115 0.000 1.155 222 S CA -0.768 57.525 58.200 0.155 0.000 0.827 222 S CB 1.807 65.079 63.200 0.121 0.000 1.130 222 S HN 1.373 nan 8.310 nan 0.000 0.467 223 L N 0.822 122.110 121.223 0.109 0.000 2.431 223 L HA 0.756 5.096 4.340 0.000 0.000 0.266 223 L C -1.854 175.054 176.870 0.063 0.000 0.978 223 L CA -0.646 54.228 54.840 0.057 0.000 0.822 223 L CB 1.666 43.706 42.059 -0.032 0.000 1.310 223 L HN 0.894 nan 8.230 nan 0.000 0.409 224 I N 5.266 125.856 120.570 0.033 0.000 2.410 224 I HA 0.435 4.605 4.170 0.000 0.000 0.286 224 I C -0.858 175.267 176.117 0.014 0.000 1.009 224 I CA -0.788 60.533 61.300 0.035 0.000 1.111 224 I CB 1.965 39.968 38.000 0.005 0.000 1.262 224 I HN 0.240 nan 8.210 nan 0.000 0.443 225 V N 6.927 126.876 119.914 0.058 0.000 2.439 225 V HA 0.154 4.274 4.120 0.000 0.000 0.282 225 V C 0.830 176.919 176.094 -0.009 0.000 1.039 225 V CA -0.369 61.929 62.300 -0.003 0.000 0.913 225 V CB 1.616 33.441 31.823 0.003 0.000 0.983 225 V HN 0.671 nan 8.190 nan 0.000 0.460 226 V N 1.411 121.211 119.914 -0.190 0.000 3.621 226 V HA 0.794 4.914 4.120 0.000 0.000 0.263 226 V C 0.541 176.132 176.094 -0.838 0.000 1.272 226 V CA 0.773 62.814 62.300 -0.431 0.000 1.080 226 V CB 0.134 31.812 31.823 -0.241 0.000 0.816 226 V HN 0.960 nan 8.190 nan 0.000 0.451 227 A N -1.220 121.309 122.820 -0.484 0.000 2.581 227 A HA 0.839 5.160 4.320 0.000 0.000 0.290 227 A C 0.257 177.781 177.584 -0.100 0.000 1.119 227 A CA 0.068 51.913 52.037 -0.319 0.000 0.670 227 A CB 0.651 19.526 19.000 -0.209 0.000 1.280 227 A HN 2.001 nan 8.150 nan 0.000 0.425 228 G N 0.042 108.816 108.800 -0.044 0.000 2.725 228 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 228 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 228 G C 0.758 175.615 174.900 -0.073 0.000 1.357 228 G CA 0.756 45.823 45.100 -0.055 0.000 0.866 228 G HN 1.493 nan 8.290 nan 0.000 0.548 229 K N -1.167 119.116 120.400 -0.195 0.000 2.127 229 K HA -0.141 4.180 4.320 0.000 0.000 0.208 229 K C 1.681 177.981 176.600 -0.499 0.000 1.047 229 K CA 2.558 58.605 56.287 -0.401 0.000 0.927 229 K CB -0.237 31.873 32.500 -0.649 0.000 0.716 229 K HN 0.532 nan 8.250 nan 0.000 0.450 230 Y N -1.154 119.075 120.300 -0.118 0.000 2.507 230 Y HA 0.090 4.640 4.550 0.000 0.000 0.254 230 Y C 1.727 177.574 175.900 -0.087 0.000 1.171 230 Y CA -0.155 57.836 58.100 -0.182 0.000 1.238 230 Y CB -0.131 37.959 38.460 -0.618 0.000 1.148 230 Y HN 0.239 nan 8.280 nan 0.000 0.525 231 H N -0.011 119.036 119.070 -0.038 0.000 2.276 231 H HA -0.003 4.553 4.556 0.000 0.000 0.301 231 H C 0.008 175.344 175.328 0.014 0.000 1.073 231 H CA 0.958 56.996 56.048 -0.017 0.000 1.311 231 H CB 0.341 30.078 29.762 -0.041 0.000 1.379 231 H HN -0.073 nan 8.280 nan 0.000 0.494 232 I N 2.815 123.269 120.570 -0.194 0.000 2.362 232 I HA 0.159 4.329 4.170 0.000 0.000 0.289 232 I C -0.272 175.813 176.117 -0.053 0.000 0.994 232 I CA -0.684 60.481 61.300 -0.225 0.000 1.158 232 I CB 1.440 39.289 38.000 -0.251 0.000 1.315 232 I HN 0.179 nan 8.210 nan 0.000 0.451 233 I N 6.246 126.804 120.570 -0.019 0.000 2.353 233 I HA 0.322 4.492 4.170 0.000 0.000 0.293 233 I C 0.307 176.484 176.117 0.099 0.000 0.992 233 I CA -0.251 61.100 61.300 0.085 0.000 1.268 233 I CB 0.914 38.940 38.000 0.043 0.000 1.387 233 I HN 0.514 nan 8.210 nan 0.000 0.478 234 N N 5.275 124.061 118.700 0.143 0.000 2.581 234 N HA 0.219 4.960 4.740 0.000 0.000 0.279 234 N C -0.105 175.499 175.510 0.157 0.000 1.124 234 N CA -0.233 52.891 53.050 0.124 0.000 0.833 234 N CB 0.627 39.153 38.487 0.064 0.000 1.338 234 N HN 0.463 nan 8.380 nan 0.000 0.533 235 N N 1.387 120.205 118.700 0.198 0.000 2.461 235 N HA 0.049 4.789 4.740 0.000 0.000 0.188 235 N C 1.133 176.704 175.510 0.102 0.000 1.134 235 N CA 0.412 53.569 53.050 0.177 0.000 0.878 235 N CB 0.693 39.312 38.487 0.220 0.000 0.972 235 N HN 0.445 nan 8.380 nan 0.000 0.456 236 K N -0.121 120.328 120.400 0.082 0.000 2.076 236 K HA 0.034 4.354 4.320 0.000 0.000 0.204 236 K C 1.560 178.187 176.600 0.046 0.000 1.051 236 K CA 1.105 57.424 56.287 0.053 0.000 0.949 236 K CB 0.022 32.549 32.500 0.045 0.000 0.726 236 K HN 0.102 nan 8.250 nan 0.000 0.443 237 T N 1.229 115.813 114.554 0.050 0.000 2.851 237 T HA 0.001 4.351 4.350 0.000 0.000 0.262 237 T C 0.665 175.389 174.700 0.040 0.000 1.043 237 T CA 0.849 62.971 62.100 0.038 0.000 1.140 237 T CB 0.037 68.924 68.868 0.032 0.000 0.872 237 T HN 0.157 nan 8.240 nan 0.000 0.446 238 N N 1.257 119.994 118.700 0.062 0.000 2.790 238 N HA 0.207 4.948 4.740 0.000 0.000 0.256 238 N C -2.600 172.962 175.510 0.087 0.000 1.409 238 N CA -1.011 52.077 53.050 0.063 0.000 0.799 238 N CB 1.975 40.501 38.487 0.064 0.000 1.170 238 N HN 0.139 nan 8.380 nan 0.000 0.507 239 P HA -0.155 nan 4.420 nan 0.000 0.222 239 P C 1.517 178.837 177.300 0.032 0.000 1.147 239 P CA 1.040 64.172 63.100 0.054 0.000 0.790 239 P CB 0.382 32.099 31.700 0.028 0.000 0.780 240 E N 0.425 120.643 120.200 0.029 0.000 2.274 240 E HA -0.100 4.250 4.350 0.000 0.000 0.194 240 E C 0.644 177.252 176.600 0.013 0.000 0.996 240 E CA 0.559 56.965 56.400 0.009 0.000 0.840 240 E CB -0.716 28.990 29.700 0.011 0.000 0.772 240 E HN 0.282 nan 8.360 nan 0.000 0.491 241 I N 2.434 123.051 120.570 0.078 0.000 2.311 241 I HA 0.075 4.245 4.170 0.000 0.000 0.297 241 I C 0.723 176.866 176.117 0.044 0.000 1.131 241 I CA 0.008 61.405 61.300 0.163 0.000 1.289 241 I CB 0.342 38.509 38.000 0.279 0.000 1.446 241 I HN -0.165 nan 8.210 nan 0.000 0.524 242 K N 3.600 123.799 120.400 -0.334 0.000 2.477 242 K HA 0.244 4.564 4.320 0.000 0.000 0.208 242 K C -0.167 175.645 176.600 -1.313 0.000 1.117 242 K CA 0.084 55.722 56.287 -1.081 0.000 1.039 242 K CB 0.886 33.020 32.500 -0.609 0.000 0.937 242 K HN 0.678 nan 8.250 nan 0.000 0.570 243 S N -0.107 115.203 115.700 -0.650 0.000 2.611 243 S HA 0.711 5.181 4.470 0.000 0.000 0.270 243 S C -1.037 173.525 174.600 -0.063 0.000 1.131 243 S CA -1.081 56.900 58.200 -0.366 0.000 0.826 243 S CB 1.173 64.210 63.200 -0.271 0.000 1.095 243 S HN 0.119 nan 8.310 nan 0.000 0.461 244 F N -1.806 118.037 119.950 -0.177 0.000 2.741 244 F HA 0.890 5.417 4.527 0.000 0.000 0.313 244 F C -1.132 174.614 175.800 -0.090 0.000 1.153 244 F CA -0.800 57.021 58.000 -0.299 0.000 0.931 244 F CB 1.195 39.633 39.000 -0.936 0.000 1.335 244 F HN 0.649 nan 8.300 nan 0.000 0.460 245 T N 2.307 116.973 114.554 0.187 0.000 2.893 245 T HA 0.708 5.058 4.350 0.000 0.000 0.293 245 T C -0.983 173.849 174.700 0.221 0.000 1.027 245 T CA -0.503 61.679 62.100 0.136 0.000 0.988 245 T CB 1.816 70.700 68.868 0.027 0.000 1.043 245 T HN 0.626 nan 8.240 nan 0.000 0.461 246 I N 2.779 123.500 120.570 0.251 0.000 2.418 246 I HA 0.413 4.583 4.170 0.000 0.000 0.287 246 I C -0.333 175.863 176.117 0.132 0.000 1.008 246 I CA -0.829 60.619 61.300 0.247 0.000 1.104 246 I CB 1.701 39.951 38.000 0.416 0.000 1.264 246 I HN 0.332 nan 8.210 nan 0.000 0.438 247 K N 6.613 127.029 120.400 0.026 0.000 2.270 247 K HA 0.664 4.984 4.320 0.000 0.000 0.255 247 K C -1.423 175.093 176.600 -0.140 0.000 0.936 247 K CA -0.873 55.368 56.287 -0.077 0.000 0.809 247 K CB 2.515 34.961 32.500 -0.090 0.000 1.131 247 K HN 0.261 nan 8.250 nan 0.000 0.427 248 L N 4.064 125.154 121.223 -0.223 0.000 2.319 248 L HA 0.432 4.772 4.340 0.000 0.000 0.281 248 L C -0.934 175.585 176.870 -0.586 0.000 1.005 248 L CA -0.228 54.345 54.840 -0.444 0.000 0.828 248 L CB 1.081 42.912 42.059 -0.381 0.000 1.227 248 L HN 0.429 nan 8.230 nan 0.000 0.415 249 L N 3.632 124.471 121.223 -0.639 0.000 2.329 249 L HA 0.644 4.984 4.340 0.000 0.000 0.279 249 L C -0.963 175.562 176.870 -0.575 0.000 1.014 249 L CA -0.486 54.103 54.840 -0.418 0.000 0.814 249 L CB 1.371 43.315 42.059 -0.193 0.000 1.257 249 L HN 0.297 nan 8.230 nan 0.000 0.424 250 F N 0.678 120.704 119.950 0.128 0.000 2.563 250 F HA 0.411 4.938 4.527 0.000 0.000 0.316 250 F C 0.321 176.248 175.800 0.212 0.000 1.076 250 F CA -0.975 57.146 58.000 0.201 0.000 0.921 250 F CB 1.574 40.756 39.000 0.303 0.000 1.209 250 F HN 0.533 nan 8.300 nan 0.000 0.462 251 N N 0.809 119.738 118.700 0.382 0.000 2.431 251 N HA 0.231 4.971 4.740 0.000 0.000 0.289 251 N C 0.421 176.134 175.510 0.340 0.000 1.277 251 N CA -0.574 52.633 53.050 0.263 0.000 0.972 251 N CB 0.389 38.981 38.487 0.174 0.000 1.143 251 N HN 0.527 nan 8.380 nan 0.000 0.578 252 K N -1.108 119.427 120.400 0.225 0.000 2.211 252 K HA -0.043 4.277 4.320 0.000 0.000 0.204 252 K C 0.381 177.177 176.600 0.326 0.000 1.047 252 K CA 1.219 57.655 56.287 0.250 0.000 0.935 252 K CB -0.243 32.343 32.500 0.142 0.000 0.728 252 K HN 0.424 nan 8.250 nan 0.000 0.452 253 N N -0.537 118.334 118.700 0.284 0.000 2.336 253 N HA 0.029 4.770 4.740 0.000 0.000 0.189 253 N C 0.695 176.397 175.510 0.321 0.000 1.113 253 N CA 0.849 54.059 53.050 0.267 0.000 0.858 253 N CB 1.222 39.842 38.487 0.221 0.000 0.970 253 N HN 0.343 nan 8.380 nan 0.000 0.471 254 G N -0.193 108.832 108.800 0.376 0.000 2.141 254 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 254 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 254 G C -0.091 175.177 174.900 0.613 0.000 0.982 254 G CA 0.126 45.427 45.100 0.335 0.000 0.662 254 G HN 0.179 nan 8.290 nan 0.000 0.527 255 V N 1.296 121.535 119.914 0.541 0.000 2.546 255 V HA 0.549 4.669 4.120 0.000 0.000 0.284 255 V C 0.972 177.329 176.094 0.438 0.000 1.050 255 V CA -0.656 61.893 62.300 0.414 0.000 0.981 255 V CB 1.616 33.513 31.823 0.124 0.000 0.990 255 V HN 0.444 nan 8.190 nan 0.000 0.474 256 L N 6.372 127.824 121.223 0.382 0.000 2.462 256 L HA 0.249 4.589 4.340 0.000 0.000 0.272 256 L C -0.094 176.757 176.870 -0.033 0.000 1.166 256 L CA 0.721 55.596 54.840 0.059 0.000 0.880 256 L CB 0.075 42.138 42.059 0.007 0.000 1.142 256 L HN 0.470 nan 8.230 nan 0.000 0.473 257 L N 4.706 125.860 121.223 -0.114 0.000 2.417 257 L HA 0.194 4.534 4.340 0.000 0.000 0.268 257 L C 1.300 178.117 176.870 -0.088 0.000 1.158 257 L CA -0.488 54.310 54.840 -0.070 0.000 0.819 257 L CB 0.610 42.632 42.059 -0.062 0.000 1.112 257 L HN 0.717 nan 8.230 nan 0.000 0.458 258 D N 1.064 121.433 120.400 -0.052 0.000 2.310 258 D HA -0.184 4.456 4.640 0.000 0.000 0.212 258 D C 0.796 177.065 176.300 -0.052 0.000 0.965 258 D CA 0.772 54.744 54.000 -0.046 0.000 0.879 258 D CB -0.286 40.498 40.800 -0.027 0.000 0.921 258 D HN 0.652 nan 8.370 nan 0.000 0.510 259 N N 0.545 119.209 118.700 -0.060 0.000 2.370 259 N HA -0.045 4.695 4.740 0.000 0.000 0.198 259 N C -0.112 175.351 175.510 -0.078 0.000 1.156 259 N CA -0.185 52.831 53.050 -0.056 0.000 0.839 259 N CB -0.014 38.446 38.487 -0.045 0.000 0.989 259 N HN -0.096 nan 8.380 nan 0.000 0.468 260 S N 0.988 116.620 115.700 -0.113 0.000 2.603 260 S HA 0.154 4.625 4.470 0.000 0.000 0.268 260 S C 0.951 175.495 174.600 -0.094 0.000 1.317 260 S CA -0.569 57.543 58.200 -0.147 0.000 1.012 260 S CB 0.883 63.935 63.200 -0.247 0.000 0.926 260 S HN 0.291 nan 8.310 nan 0.000 0.539 261 N N 0.089 118.746 118.700 -0.072 0.000 2.396 261 N HA 0.031 4.771 4.740 0.000 0.000 0.180 261 N C 0.073 175.565 175.510 -0.030 0.000 1.028 261 N CA 0.240 53.272 53.050 -0.030 0.000 0.893 261 N CB -0.115 38.378 38.487 0.010 0.000 0.967 261 N HN 0.394 nan 8.380 nan 0.000 0.440 262 L N 0.819 122.004 121.223 -0.064 0.000 2.326 262 L HA 0.448 4.788 4.340 0.000 0.000 0.278 262 L C 0.565 177.409 176.870 -0.044 0.000 1.092 262 L CA -0.522 54.285 54.840 -0.055 0.000 0.810 262 L CB 0.547 42.526 42.059 -0.133 0.000 1.153 262 L HN -0.000 nan 8.230 nan 0.000 0.439 263 G N 3.411 112.225 108.800 0.023 0.000 2.442 263 G HA2 0.162 4.122 3.960 0.000 0.000 0.249 263 G HA3 0.162 4.122 3.960 0.000 0.000 0.249 263 G C 0.389 175.343 174.900 0.089 0.000 1.263 263 G CA -0.446 44.685 45.100 0.051 0.000 0.846 263 G HN 0.866 nan 8.290 nan 0.000 0.555 264 K N 1.656 122.093 120.400 0.061 0.000 2.217 264 K HA -0.029 4.291 4.320 0.000 0.000 0.202 264 K C 2.798 179.450 176.600 0.087 0.000 1.051 264 K CA 0.899 57.241 56.287 0.092 0.000 0.952 264 K CB 0.025 32.541 32.500 0.027 0.000 0.736 264 K HN 0.523 nan 8.250 nan 0.000 0.453 265 A N 1.002 123.840 122.820 0.030 0.000 1.884 265 A HA -0.200 4.120 4.320 0.000 0.000 0.219 265 A C 1.019 178.393 177.584 -0.350 0.000 1.197 265 A CA 1.569 53.511 52.037 -0.159 0.000 0.637 265 A CB -0.602 18.343 19.000 -0.092 0.000 0.827 265 A HN 0.377 nan 8.150 nan 0.000 0.450 266 Y N -2.534 117.845 120.300 0.131 0.000 2.736 266 Y HA 0.258 4.808 4.550 0.000 0.000 0.293 266 Y C -0.129 175.916 175.900 0.242 0.000 1.062 266 Y CA -0.748 57.435 58.100 0.138 0.000 1.247 266 Y CB 0.219 38.720 38.460 0.067 0.000 1.200 266 Y HN 0.542 nan 8.280 nan 0.000 0.552 267 W N 2.730 124.118 121.300 0.147 0.000 2.296 267 W HA 0.511 5.172 4.660 0.000 0.000 0.316 267 W C -1.443 175.198 176.519 0.203 0.000 1.022 267 W CA -0.334 57.119 57.345 0.180 0.000 1.324 267 W CB 1.034 30.601 29.460 0.179 0.000 1.227 267 W HN 0.146 nan 8.180 nan 0.000 0.409 268 N N 3.417 121.987 118.700 -0.216 0.000 3.116 268 N HA 0.326 5.066 4.740 0.000 0.000 0.244 268 N C -1.375 173.878 175.510 -0.428 0.000 1.485 268 N CA -0.588 52.332 53.050 -0.217 0.000 0.884 268 N CB 0.939 39.470 38.487 0.072 0.000 1.415 268 N HN 0.105 nan 8.380 nan 0.000 0.524 269 F N 1.350 121.150 119.950 -0.250 0.000 2.545 269 F HA 0.260 4.787 4.527 0.000 0.000 0.348 269 F C 1.738 177.397 175.800 -0.234 0.000 1.163 269 F CA 0.119 57.911 58.000 -0.346 0.000 1.331 269 F CB 0.418 39.247 39.000 -0.286 0.000 1.138 269 F HN 0.244 nan 8.300 nan 0.000 0.602 270 R N 0.990 121.327 120.500 -0.271 0.000 2.582 270 R HA 0.434 4.774 4.340 0.000 0.000 0.271 270 R C -0.788 175.426 176.300 -0.143 0.000 1.078 270 R CA -0.161 55.679 56.100 -0.433 0.000 1.127 270 R CB 0.887 30.444 30.300 -1.238 0.000 1.038 270 R HN 0.635 nan 8.270 nan 0.000 0.500 271 S N 2.333 118.031 115.700 -0.003 0.000 2.673 271 S HA 0.450 4.920 4.470 0.000 0.000 0.256 271 S C 0.006 174.663 174.600 0.094 0.000 1.141 271 S CA 0.281 58.500 58.200 0.030 0.000 1.109 271 S CB 0.530 63.773 63.200 0.072 0.000 1.101 271 S HN 1.163 nan 8.310 nan 0.000 0.471 272 G N 5.065 113.891 108.800 0.044 0.000 2.583 272 G HA2 -0.301 3.659 3.960 0.000 0.000 0.292 272 G HA3 -0.301 3.659 3.960 0.000 0.000 0.292 272 G C 0.304 175.360 174.900 0.259 0.000 1.203 272 G CA 0.426 45.588 45.100 0.104 0.000 0.987 272 G HN 0.668 nan 8.290 nan 0.000 0.554 273 N N 1.189 120.060 118.700 0.285 0.000 2.276 273 N HA 0.378 5.118 4.740 0.000 0.000 0.212 273 N C 0.630 176.354 175.510 0.357 0.000 1.127 273 N CA 1.043 54.325 53.050 0.386 0.000 0.834 273 N CB 0.790 39.388 38.487 0.184 0.000 1.014 273 N HN 0.600 nan 8.380 nan 0.000 0.491 274 S N -0.772 115.178 115.700 0.418 0.000 3.255 274 S HA 0.495 4.965 4.470 0.000 0.000 0.305 274 S C -0.792 174.110 174.600 0.503 0.000 1.067 274 S CA -0.571 57.834 58.200 0.341 0.000 0.966 274 S CB 0.673 64.001 63.200 0.212 0.000 1.366 274 S HN 0.016 nan 8.310 nan 0.000 0.717 275 N N 0.184 119.097 118.700 0.356 0.000 2.619 275 N HA 0.478 5.218 4.740 0.000 0.000 0.294 275 N C -0.770 174.852 175.510 0.186 0.000 1.279 275 N CA -0.349 52.892 53.050 0.317 0.000 0.867 275 N CB 0.958 39.612 38.487 0.279 0.000 1.329 275 N HN 0.573 nan 8.380 nan 0.000 0.557 276 V N -1.318 118.686 119.914 0.150 0.000 2.924 276 V HA 0.212 4.332 4.120 0.000 0.000 0.305 276 V C 1.420 177.571 176.094 0.095 0.000 1.073 276 V CA -0.281 62.085 62.300 0.110 0.000 1.098 276 V CB 0.856 32.750 31.823 0.118 0.000 1.000 276 V HN 0.641 nan 8.190 nan 0.000 0.484 277 S N 1.592 117.334 115.700 0.070 0.000 2.356 277 S HA -0.075 4.395 4.470 0.000 0.000 0.223 277 S C 1.104 175.728 174.600 0.040 0.000 1.032 277 S CA 1.630 59.860 58.200 0.051 0.000 1.005 277 S CB -0.362 62.863 63.200 0.041 0.000 0.867 277 S HN 1.189 nan 8.310 nan 0.000 0.449 278 T N 0.357 114.942 114.554 0.052 0.000 2.837 278 T HA 0.736 5.086 4.350 0.000 0.000 0.285 278 T C -0.242 174.502 174.700 0.073 0.000 0.984 278 T CA -0.652 61.477 62.100 0.048 0.000 1.049 278 T CB 1.516 70.412 68.868 0.047 0.000 0.947 278 T HN 0.244 nan 8.240 nan 0.000 0.472 279 A N 3.563 126.403 122.820 0.033 0.000 2.546 279 A HA 0.417 4.737 4.320 0.000 0.000 0.243 279 A C 0.259 177.876 177.584 0.055 0.000 1.063 279 A CA -0.612 51.429 52.037 0.006 0.000 0.757 279 A CB -0.789 18.171 19.000 -0.068 0.000 0.991 279 A HN 0.976 nan 8.150 nan 0.000 0.503 280 Y N 0.666 121.019 120.300 0.087 0.000 2.426 280 Y HA 0.396 4.946 4.550 0.000 0.000 0.344 280 Y C 0.898 176.879 175.900 0.134 0.000 1.256 280 Y CA 0.024 58.217 58.100 0.156 0.000 1.451 280 Y CB 0.586 39.196 38.460 0.249 0.000 1.342 280 Y HN 0.796 nan 8.280 nan 0.000 0.600 281 E N 0.178 120.577 120.200 0.331 0.000 2.514 281 E HA 0.304 4.654 4.350 0.000 0.000 0.215 281 E C -0.702 176.089 176.600 0.317 0.000 0.946 281 E CA -0.371 56.148 56.400 0.199 0.000 1.038 281 E CB 0.530 30.308 29.700 0.129 0.000 1.069 281 E HN 0.583 nan 8.360 nan 0.000 0.503 282 K N 0.340 121.028 120.400 0.480 0.000 2.553 282 K HA 0.581 4.901 4.320 0.000 0.000 0.250 282 K C -1.420 175.414 176.600 0.390 0.000 0.953 282 K CA -0.342 56.175 56.287 0.382 0.000 0.800 282 K CB 2.232 34.870 32.500 0.230 0.000 1.243 282 K HN 0.051 nan 8.250 nan 0.000 0.435 283 A N 3.796 126.808 122.820 0.320 0.000 2.709 283 A HA 0.262 4.582 4.320 0.000 0.000 0.241 283 A C 0.684 178.383 177.584 0.192 0.000 0.879 283 A CA -0.324 51.854 52.037 0.235 0.000 1.120 283 A CB -0.363 18.531 19.000 -0.177 0.000 1.226 283 A HN 0.778 nan 8.150 nan 0.000 0.468 284 I N -0.156 120.492 120.570 0.130 0.000 2.454 284 I HA -0.182 3.988 4.170 0.000 0.000 0.254 284 I C 2.400 178.477 176.117 -0.068 0.000 1.156 284 I CA 1.670 62.969 61.300 -0.002 0.000 1.433 284 I CB 0.044 38.078 38.000 0.057 0.000 1.082 284 I HN 0.488 nan 8.210 nan 0.000 0.432 285 G N -0.188 108.601 108.800 -0.019 0.000 2.848 285 G HA2 -0.119 3.841 3.960 0.000 0.000 0.208 285 G HA3 -0.119 3.841 3.960 0.000 0.000 0.208 285 G C 1.108 175.802 174.900 -0.344 0.000 1.152 285 G CA 0.074 45.070 45.100 -0.174 0.000 0.789 285 G HN 0.313 nan 8.290 nan 0.000 0.531 286 F N -0.006 119.867 119.950 -0.129 0.000 2.695 286 F HA 0.447 4.974 4.527 0.000 0.000 0.303 286 F C 1.198 176.949 175.800 -0.083 0.000 1.091 286 F CA -0.314 57.621 58.000 -0.108 0.000 1.300 286 F CB 0.265 39.195 39.000 -0.116 0.000 1.071 286 F HN -0.062 nan 8.300 nan 0.000 0.578 287 M N 1.292 120.818 119.600 -0.123 0.000 2.250 287 M HA 0.265 4.745 4.480 0.000 0.000 0.344 287 M C -2.427 173.831 176.300 -0.070 0.000 1.150 287 M CA -2.493 52.602 55.300 -0.342 0.000 1.147 287 M CB -0.001 31.926 32.600 -1.122 0.000 1.498 287 M HN -0.272 nan 8.290 nan 0.000 0.461 288 P HA 0.063 nan 4.420 nan 0.000 0.276 288 P C -0.226 177.244 177.300 0.284 0.000 1.235 288 P CA -0.249 62.936 63.100 0.141 0.000 0.772 288 P CB 0.256 31.901 31.700 -0.092 0.000 0.871 289 N N 3.354 122.199 118.700 0.242 0.000 2.411 289 N HA -0.032 4.708 4.740 0.000 0.000 0.261 289 N C 0.931 176.510 175.510 0.114 0.000 1.248 289 N CA 0.312 53.413 53.050 0.086 0.000 0.885 289 N CB 0.413 38.834 38.487 -0.110 0.000 1.062 289 N HN 0.371 nan 8.380 nan 0.000 0.471 290 L N 3.796 125.129 121.223 0.183 0.000 2.291 290 L HA -0.103 4.237 4.340 0.000 0.000 0.214 290 L C 2.059 178.966 176.870 0.062 0.000 1.120 290 L CA 0.438 55.371 54.840 0.156 0.000 0.799 290 L CB 0.069 42.215 42.059 0.146 0.000 0.925 290 L HN 0.428 nan 8.230 nan 0.000 0.446 291 V N -0.507 119.406 119.914 -0.002 0.000 2.446 291 V HA -0.108 4.012 4.120 0.000 0.000 0.244 291 V C 2.629 178.673 176.094 -0.083 0.000 1.039 291 V CA 1.474 63.760 62.300 -0.023 0.000 1.045 291 V CB -0.381 31.423 31.823 -0.032 0.000 0.681 291 V HN 0.424 nan 8.190 nan 0.000 0.459 292 A N -0.617 122.055 122.820 -0.247 0.000 1.902 292 A HA -0.108 4.212 4.320 0.000 0.000 0.217 292 A C 0.934 178.308 177.584 -0.350 0.000 1.181 292 A CA 1.449 53.196 52.037 -0.484 0.000 0.623 292 A CB -0.364 18.002 19.000 -1.057 0.000 0.818 292 A HN 0.606 nan 8.150 nan 0.000 0.443 293 Y N -0.588 119.777 120.300 0.109 0.000 2.787 293 Y HA 0.430 4.980 4.550 0.000 0.000 0.352 293 Y C -2.908 173.064 175.900 0.120 0.000 1.027 293 Y CA -4.035 54.147 58.100 0.137 0.000 1.219 293 Y CB 0.019 38.588 38.460 0.182 0.000 1.110 293 Y HN 0.091 nan 8.280 nan 0.000 0.614 294 P HA 0.116 nan 4.420 nan 0.000 0.274 294 P C 0.001 177.369 177.300 0.114 0.000 1.237 294 P CA -0.498 62.681 63.100 0.132 0.000 0.793 294 P CB 1.061 32.820 31.700 0.099 0.000 0.977 295 K N 2.134 122.577 120.400 0.071 0.000 2.276 295 K HA 0.243 4.563 4.320 0.000 0.000 0.259 295 K C -2.154 174.465 176.600 0.031 0.000 1.001 295 K CA -1.532 54.781 56.287 0.043 0.000 0.927 295 K CB -0.987 31.520 32.500 0.012 0.000 0.969 295 K HN 0.335 nan 8.250 nan 0.000 0.490 296 P HA -0.027 nan 4.420 nan 0.000 0.265 296 P C -0.281 177.019 177.300 -0.000 0.000 1.187 296 P CA 0.410 63.512 63.100 0.003 0.000 0.766 296 P CB 0.630 32.325 31.700 -0.007 0.000 0.820 297 S N 1.056 116.753 115.700 -0.005 0.000 2.800 297 S HA 0.324 4.794 4.470 0.000 0.000 0.293 297 S C 0.170 174.761 174.600 -0.015 0.000 1.209 297 S CA -0.593 57.603 58.200 -0.007 0.000 0.884 297 S CB 0.395 63.595 63.200 0.001 0.000 1.244 297 S HN 0.373 nan 8.310 nan 0.000 0.540 298 N N 0.162 118.853 118.700 -0.014 0.000 2.270 298 N HA 0.268 5.008 4.740 0.000 0.000 0.198 298 N C 0.071 175.566 175.510 -0.026 0.000 1.117 298 N CA -0.160 52.877 53.050 -0.020 0.000 0.845 298 N CB 0.087 38.565 38.487 -0.015 0.000 0.980 298 N HN 0.361 nan 8.380 nan 0.000 0.486 299 S N 0.467 116.154 115.700 -0.023 0.000 2.614 299 S HA 0.091 4.561 4.470 0.000 0.000 0.265 299 S C 0.120 174.675 174.600 -0.075 0.000 1.303 299 S CA -0.665 57.519 58.200 -0.027 0.000 1.000 299 S CB 0.844 64.043 63.200 -0.001 0.000 0.935 299 S HN 0.350 nan 8.310 nan 0.000 0.551 300 K N 1.732 122.057 120.400 -0.125 0.000 2.412 300 K HA 0.032 4.352 4.320 0.000 0.000 0.281 300 K C -0.151 176.219 176.600 -0.383 0.000 1.027 300 K CA -0.043 56.077 56.287 -0.279 0.000 0.989 300 K CB 0.365 32.626 32.500 -0.400 0.000 0.935 300 K HN 0.233 nan 8.250 nan 0.000 0.475 301 K N 4.497 124.707 120.400 -0.317 0.000 2.227 301 K HA 0.121 4.441 4.320 0.000 0.000 0.280 301 K C -1.344 175.095 176.600 -0.268 0.000 1.041 301 K CA -0.223 55.944 56.287 -0.200 0.000 0.905 301 K CB 0.417 32.861 32.500 -0.093 0.000 1.068 301 K HN 0.433 nan 8.250 nan 0.000 0.470 302 Y N 0.455 120.786 120.300 0.051 0.000 2.457 302 Y HA 0.320 4.870 4.550 0.000 0.000 0.333 302 Y C 1.116 177.059 175.900 0.072 0.000 1.119 302 Y CA -0.480 57.656 58.100 0.060 0.000 1.143 302 Y CB 1.825 40.325 38.460 0.067 0.000 1.230 302 Y HN 0.677 nan 8.280 nan 0.000 0.469 303 A N 1.800 124.781 122.820 0.268 0.000 2.235 303 A HA -0.040 4.280 4.320 0.000 0.000 0.208 303 A C 1.867 179.560 177.584 0.182 0.000 1.172 303 A CA 0.469 52.611 52.037 0.175 0.000 0.786 303 A CB -0.688 18.403 19.000 0.152 0.000 0.804 303 A HN 0.855 nan 8.150 nan 0.000 0.479 304 R N 0.399 121.040 120.500 0.235 0.000 2.280 304 R HA -0.084 4.256 4.340 0.000 0.000 0.207 304 R C 0.292 176.807 176.300 0.359 0.000 1.043 304 R CA 1.207 57.465 56.100 0.263 0.000 1.006 304 R CB -0.555 29.887 30.300 0.237 0.000 0.885 304 R HN 0.426 nan 8.270 nan 0.000 0.467 305 D N 0.896 121.486 120.400 0.316 0.000 2.324 305 D HA 0.053 4.694 4.640 0.000 0.000 0.235 305 D C 0.257 176.508 176.300 -0.081 0.000 1.095 305 D CA 0.112 54.242 54.000 0.216 0.000 0.871 305 D CB -0.079 40.865 40.800 0.240 0.000 0.906 305 D HN 0.328 nan 8.370 nan 0.000 0.522 306 I N -0.232 120.297 120.570 -0.068 0.000 2.569 306 I HA 0.358 4.528 4.170 0.000 0.000 0.296 306 I C -0.853 175.156 176.117 -0.180 0.000 1.028 306 I CA -1.272 59.857 61.300 -0.284 0.000 1.082 306 I CB 2.806 40.638 38.000 -0.280 0.000 1.264 306 I HN -0.308 nan 8.210 nan 0.000 0.429 307 V N 5.518 125.234 119.914 -0.330 0.000 2.531 307 V HA 0.396 4.517 4.120 0.000 0.000 0.301 307 V C -1.117 174.813 176.094 -0.273 0.000 1.034 307 V CA -0.719 61.502 62.300 -0.131 0.000 0.865 307 V CB 1.628 33.441 31.823 -0.018 0.000 0.995 307 V HN 0.430 nan 8.190 nan 0.000 0.424 308 Y N 2.147 122.419 120.300 -0.046 0.000 2.361 308 Y HA 0.795 5.345 4.550 0.000 0.000 0.332 308 Y C 0.797 176.603 175.900 -0.158 0.000 1.101 308 Y CA 0.008 58.031 58.100 -0.128 0.000 1.137 308 Y CB 2.332 40.734 38.460 -0.097 0.000 1.207 308 Y HN 0.773 nan 8.280 nan 0.000 0.463 309 G N 0.460 109.086 108.800 -0.289 0.000 2.694 309 G HA2 0.590 4.550 3.960 0.000 0.000 0.290 309 G HA3 0.590 4.550 3.960 0.000 0.000 0.290 309 G C -1.556 173.020 174.900 -0.540 0.000 1.386 309 G CA -0.849 43.784 45.100 -0.778 0.000 0.872 309 G HN 0.379 nan 8.290 nan 0.000 0.475 310 T N 0.478 114.772 114.554 -0.433 0.000 2.841 310 T HA 0.596 4.946 4.350 0.000 0.000 0.283 310 T C -0.381 174.136 174.700 -0.304 0.000 1.000 310 T CA -0.153 61.763 62.100 -0.307 0.000 0.977 310 T CB 1.290 70.041 68.868 -0.196 0.000 0.979 310 T HN 0.721 nan 8.240 nan 0.000 0.446 311 I N -0.540 119.821 120.570 -0.349 0.000 3.170 311 I HA 0.759 4.929 4.170 0.000 0.000 0.312 311 I C -1.554 174.228 176.117 -0.557 0.000 1.085 311 I CA -1.872 59.306 61.300 -0.204 0.000 0.999 311 I CB 0.823 38.828 38.000 0.007 0.000 1.233 311 I HN 0.480 nan 8.210 nan 0.000 0.467 312 Y N 1.892 122.156 120.300 -0.060 0.000 2.361 312 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 312 Y C -0.503 175.269 175.900 -0.214 0.000 0.965 312 Y CA -0.801 57.228 58.100 -0.117 0.000 1.091 312 Y CB 1.696 40.117 38.460 -0.064 0.000 1.182 312 Y HN 0.388 nan 8.280 nan 0.000 0.450 313 L N 3.080 124.141 121.223 -0.270 0.000 2.410 313 L HA 0.318 4.658 4.340 0.000 0.000 0.273 313 L C 1.258 177.982 176.870 -0.242 0.000 1.152 313 L CA 0.286 54.880 54.840 -0.410 0.000 0.855 313 L CB 0.367 42.009 42.059 -0.696 0.000 1.129 313 L HN 1.071 nan 8.230 nan 0.000 0.463 314 G N 2.243 110.926 108.800 -0.194 0.000 2.180 314 G HA2 -0.256 3.705 3.960 0.000 0.000 0.263 314 G HA3 -0.256 3.705 3.960 0.000 0.000 0.263 314 G C 0.973 175.833 174.900 -0.067 0.000 0.989 314 G CA 0.562 45.589 45.100 -0.121 0.000 0.692 314 G HN 1.440 nan 8.290 nan 0.000 0.526 315 G N -1.268 107.511 108.800 -0.036 0.000 2.168 315 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 315 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 315 G C 0.356 175.246 174.900 -0.017 0.000 0.977 315 G CA 1.110 46.208 45.100 -0.003 0.000 0.659 315 G HN 1.000 nan 8.290 nan 0.000 0.533 316 K N 0.757 121.147 120.400 -0.017 0.000 2.258 316 K HA 0.277 4.597 4.320 0.000 0.000 0.284 316 K C -1.215 175.396 176.600 0.019 0.000 1.051 316 K CA -1.280 54.996 56.287 -0.019 0.000 0.923 316 K CB 2.160 34.641 32.500 -0.031 0.000 1.046 316 K HN 0.056 nan 8.250 nan 0.000 0.474 317 P HA -0.178 nan 4.420 nan 0.000 0.222 317 P C 0.196 177.542 177.300 0.077 0.000 1.147 317 P CA 1.319 64.326 63.100 -0.155 0.000 0.790 317 P CB 0.182 31.775 31.700 -0.179 0.000 0.780 318 D N -1.057 119.407 120.400 0.106 0.000 2.336 318 D HA -0.026 4.614 4.640 0.000 0.000 0.228 318 D C 0.566 177.005 176.300 0.231 0.000 1.120 318 D CA 0.066 54.163 54.000 0.161 0.000 0.839 318 D CB -0.600 40.264 40.800 0.106 0.000 0.932 318 D HN 0.242 nan 8.370 nan 0.000 0.509 319 Q N 1.210 121.149 119.800 0.231 0.000 2.628 319 Q HA 0.240 4.580 4.340 0.000 0.000 0.397 319 Q C -2.487 173.533 176.000 0.032 0.000 0.916 319 Q CA -1.614 54.239 55.803 0.083 0.000 1.071 319 Q CB 1.641 30.216 28.738 -0.272 0.000 1.367 319 Q HN 0.270 nan 8.270 nan 0.000 0.404 320 P HA 0.243 nan 4.420 nan 0.000 0.275 320 P C -0.850 176.402 177.300 -0.080 0.000 1.228 320 P CA 0.075 62.970 63.100 -0.342 0.000 0.786 320 P CB 1.473 33.053 31.700 -0.200 0.000 0.927 321 A N 2.439 125.144 122.820 -0.192 0.000 2.539 321 A HA 0.556 4.876 4.320 0.000 0.000 0.296 321 A C -0.899 176.688 177.584 0.005 0.000 1.073 321 A CA -0.690 51.401 52.037 0.090 0.000 0.700 321 A CB 1.370 20.455 19.000 0.143 0.000 1.296 321 A HN 0.281 nan 8.150 nan 0.000 0.405 322 V N 2.111 122.077 119.914 0.087 0.000 2.509 322 V HA 0.424 4.545 4.120 0.000 0.000 0.284 322 V C -0.010 176.040 176.094 -0.072 0.000 1.047 322 V CA -0.218 62.071 62.300 -0.019 0.000 0.952 322 V CB 1.402 33.240 31.823 0.026 0.000 0.988 322 V HN 0.731 nan 8.190 nan 0.000 0.469 323 I N 4.964 125.382 120.570 -0.254 0.000 2.382 323 I HA 0.502 4.672 4.170 0.000 0.000 0.286 323 I C -0.268 175.588 176.117 -0.435 0.000 1.002 323 I CA -0.472 60.522 61.300 -0.510 0.000 1.135 323 I CB 0.805 38.477 38.000 -0.547 0.000 1.288 323 I HN 0.635 nan 8.210 nan 0.000 0.448 324 K N 5.943 126.063 120.400 -0.466 0.000 2.274 324 K HA 0.519 4.839 4.320 0.000 0.000 0.262 324 K C -1.221 175.031 176.600 -0.580 0.000 0.961 324 K CA -0.383 55.559 56.287 -0.574 0.000 0.833 324 K CB 1.545 33.701 32.500 -0.573 0.000 1.102 324 K HN 0.599 nan 8.250 nan 0.000 0.436 325 T N 2.615 116.764 114.554 -0.675 0.000 2.807 325 T HA 0.345 4.696 4.350 0.000 0.000 0.279 325 T C -0.915 173.172 174.700 -1.021 0.000 0.993 325 T CA -0.475 61.129 62.100 -0.828 0.000 0.970 325 T CB 1.658 69.965 68.868 -0.934 0.000 0.950 325 T HN 0.514 nan 8.240 nan 0.000 0.441 326 T N 3.120 117.063 114.554 -1.019 0.000 2.861 326 T HA 0.634 4.984 4.350 0.000 0.000 0.287 326 T C -1.021 173.090 174.700 -0.982 0.000 1.003 326 T CA -0.536 61.019 62.100 -0.909 0.000 0.977 326 T CB 0.612 69.172 68.868 -0.513 0.000 0.996 326 T HN 0.317 nan 8.240 nan 0.000 0.448 327 F N 1.873 121.597 119.950 -0.378 0.000 2.436 327 F HA 0.427 4.954 4.527 0.000 0.000 0.340 327 F C 1.241 176.972 175.800 -0.115 0.000 1.113 327 F CA -1.286 56.513 58.000 -0.335 0.000 1.022 327 F CB 0.441 39.053 39.000 -0.645 0.000 1.128 327 F HN 0.708 nan 8.300 nan 0.000 0.466 328 N N 1.407 120.197 118.700 0.150 0.000 2.725 328 N HA -0.209 4.531 4.740 0.000 0.000 0.249 328 N C 0.430 175.984 175.510 0.073 0.000 1.103 328 N CA 0.183 53.328 53.050 0.157 0.000 0.707 328 N CB -0.394 38.240 38.487 0.245 0.000 1.043 328 N HN 0.596 nan 8.380 nan 0.000 0.553 329 Q N -0.209 119.593 119.800 0.003 0.000 2.247 329 Q HA 0.126 4.467 4.340 0.000 0.000 0.211 329 Q C 0.099 176.080 176.000 -0.031 0.000 0.861 329 Q CA 0.526 56.316 55.803 -0.020 0.000 0.949 329 Q CB 0.623 29.325 28.738 -0.059 0.000 1.115 329 Q HN 0.403 nan 8.270 nan 0.000 0.507 330 E N 1.619 121.803 120.200 -0.027 0.000 2.318 330 E HA 0.232 4.582 4.350 0.000 0.000 0.265 330 E C 0.285 176.874 176.600 -0.017 0.000 1.069 330 E CA -0.008 56.372 56.400 -0.033 0.000 0.893 330 E CB 1.142 30.817 29.700 -0.042 0.000 1.076 330 E HN 0.090 nan 8.360 nan 0.000 0.414 331 T N -3.433 111.107 114.554 -0.022 0.000 2.950 331 T HA 0.597 4.947 4.350 0.000 0.000 0.288 331 T C 0.756 175.446 174.700 -0.017 0.000 1.035 331 T CA -0.355 61.734 62.100 -0.017 0.000 1.028 331 T CB 1.556 70.413 68.868 -0.018 0.000 1.109 331 T HN 0.600 nan 8.240 nan 0.000 0.514 332 G N 0.034 108.825 108.800 -0.014 0.000 2.212 332 G HA2 -0.029 3.931 3.960 0.000 0.000 0.255 332 G HA3 -0.029 3.931 3.960 0.000 0.000 0.255 332 G C 0.243 175.140 174.900 -0.005 0.000 1.062 332 G CA -0.017 45.076 45.100 -0.011 0.000 0.815 332 G HN 2.077 nan 8.290 nan 0.000 0.497 333 C N -3.347 115.952 119.300 -0.002 0.000 3.292 333 C HA 0.774 5.234 4.460 0.000 0.000 0.338 333 C C 0.766 175.746 174.990 -0.018 0.000 1.323 333 C CA -0.148 58.883 59.018 0.020 0.000 1.232 333 C CB 1.556 29.322 27.740 0.044 0.000 1.517 333 C HN 0.388 nan 8.230 nan 0.000 0.470 334 E N -0.321 119.856 120.200 -0.038 0.000 2.190 334 E HA 0.287 4.637 4.350 0.000 0.000 0.191 334 E C -0.382 175.908 176.600 -0.518 0.000 0.978 334 E CA 1.225 57.448 56.400 -0.296 0.000 0.839 334 E CB 0.153 29.648 29.700 -0.341 0.000 0.787 334 E HN 0.687 nan 8.360 nan 0.000 0.473 335 Y N -1.291 119.128 120.300 0.197 0.000 2.588 335 Y HA 0.522 5.072 4.550 0.000 0.000 0.343 335 Y C -0.549 175.540 175.900 0.316 0.000 1.065 335 Y CA -0.933 57.310 58.100 0.239 0.000 1.038 335 Y CB 2.196 40.806 38.460 0.251 0.000 1.297 335 Y HN -0.084 nan 8.280 nan 0.000 0.467 336 S N 0.833 116.796 115.700 0.438 0.000 2.550 336 S HA 0.843 5.313 4.470 0.000 0.000 0.270 336 S C -1.671 173.053 174.600 0.207 0.000 1.145 336 S CA -0.786 57.588 58.200 0.290 0.000 0.852 336 S CB 1.613 64.859 63.200 0.076 0.000 1.119 336 S HN 0.559 nan 8.310 nan 0.000 0.465 337 I N 1.556 122.185 120.570 0.098 0.000 2.466 337 I HA 0.478 4.648 4.170 0.000 0.000 0.289 337 I C -0.808 175.048 176.117 -0.436 0.000 1.026 337 I CA -0.352 60.850 61.300 -0.165 0.000 1.078 337 I CB 2.490 40.459 38.000 -0.052 0.000 1.249 337 I HN 0.696 nan 8.210 nan 0.000 0.429 338 T N 5.906 120.086 114.554 -0.624 0.000 2.812 338 T HA 0.558 4.908 4.350 0.000 0.000 0.282 338 T C -0.770 173.501 174.700 -0.715 0.000 0.990 338 T CA -0.375 61.405 62.100 -0.532 0.000 0.960 338 T CB 0.811 69.472 68.868 -0.345 0.000 0.948 338 T HN 0.075 nan 8.240 nan 0.000 0.438 339 F N 2.291 122.120 119.950 -0.201 0.000 2.411 339 F HA 0.400 4.927 4.527 0.000 0.000 0.352 339 F C 0.484 176.079 175.800 -0.342 0.000 1.123 339 F CA -1.110 56.691 58.000 -0.331 0.000 1.044 339 F CB 1.166 40.043 39.000 -0.204 0.000 1.135 339 F HN 0.372 nan 8.300 nan 0.000 0.461 340 D N 4.215 124.423 120.400 -0.320 0.000 2.414 340 D HA 0.274 4.914 4.640 0.000 0.000 0.232 340 D C -0.767 175.280 176.300 -0.422 0.000 1.070 340 D CA -0.105 53.726 54.000 -0.282 0.000 0.839 340 D CB 1.281 41.932 40.800 -0.248 0.000 1.079 340 D HN 0.156 nan 8.370 nan 0.000 0.521 341 F N 1.213 120.915 119.950 -0.414 0.000 2.422 341 F HA 0.418 4.945 4.527 0.000 0.000 0.333 341 F C 1.037 176.670 175.800 -0.278 0.000 1.095 341 F CA -0.330 57.439 58.000 -0.385 0.000 1.038 341 F CB 1.612 40.127 39.000 -0.808 0.000 1.156 341 F HN 0.154 nan 8.300 nan 0.000 0.483 342 S N 1.442 117.259 115.700 0.195 0.000 2.588 342 S HA 0.776 5.246 4.470 0.000 0.000 0.269 342 S C -1.795 173.035 174.600 0.383 0.000 1.157 342 S CA -1.072 57.172 58.200 0.072 0.000 0.824 342 S CB 1.549 64.683 63.200 -0.110 0.000 1.126 342 S HN 0.788 nan 8.310 nan 0.000 0.464 343 W N -0.206 121.164 121.300 0.116 0.000 3.118 343 W HA 0.750 5.410 4.660 0.000 0.000 0.328 343 W C 0.102 176.637 176.519 0.027 0.000 1.239 343 W CA -0.362 57.051 57.345 0.114 0.000 1.176 343 W CB 0.897 30.527 29.460 0.283 0.000 1.433 343 W HN 0.838 nan 8.180 nan 0.000 0.562 344 S N -1.025 114.746 115.700 0.118 0.000 2.604 344 S HA 0.295 4.766 4.470 0.000 0.000 0.235 344 S C 0.237 174.808 174.600 -0.048 0.000 1.043 344 S CA -0.445 57.740 58.200 -0.025 0.000 0.997 344 S CB -0.009 63.170 63.200 -0.034 0.000 0.956 344 S HN 0.421 nan 8.310 nan 0.000 0.535 345 K N 1.941 122.273 120.400 -0.113 0.000 2.168 345 K HA 0.352 4.673 4.320 0.000 0.000 0.258 345 K C -0.665 175.712 176.600 -0.372 0.000 1.010 345 K CA 0.038 56.125 56.287 -0.332 0.000 0.929 345 K CB 0.439 32.582 32.500 -0.594 0.000 0.998 345 K HN 0.029 nan 8.250 nan 0.000 0.479 346 T N 2.804 117.204 114.554 -0.256 0.000 2.794 346 T HA 0.208 4.558 4.350 0.000 0.000 0.304 346 T C -0.833 173.807 174.700 -0.099 0.000 0.973 346 T CA -0.290 61.755 62.100 -0.092 0.000 0.972 346 T CB -0.247 68.610 68.868 -0.018 0.000 0.952 346 T HN 0.198 nan 8.240 nan 0.000 0.509 347 Y N 1.991 122.378 120.300 0.145 0.000 2.320 347 Y HA 0.413 4.963 4.550 0.000 0.000 0.324 347 Y C 0.800 176.728 175.900 0.046 0.000 1.190 347 Y CA -1.638 56.493 58.100 0.052 0.000 1.215 347 Y CB 0.957 39.395 38.460 -0.037 0.000 1.221 347 Y HN 0.537 nan 8.280 nan 0.000 0.486 348 E N 3.242 123.562 120.200 0.201 0.000 2.186 348 E HA 0.275 4.625 4.350 0.000 0.000 0.255 348 E C -0.987 175.644 176.600 0.052 0.000 0.881 348 E CA -0.482 55.981 56.400 0.105 0.000 0.752 348 E CB 0.061 29.807 29.700 0.076 0.000 1.176 348 E HN 0.674 nan 8.360 nan 0.000 0.421 349 N N 2.179 120.895 118.700 0.027 0.000 2.726 349 N HA -0.130 4.610 4.740 0.000 0.000 0.253 349 N C -1.408 174.060 175.510 -0.070 0.000 1.059 349 N CA 0.761 53.794 53.050 -0.028 0.000 0.701 349 N CB -1.131 37.339 38.487 -0.029 0.000 0.899 349 N HN 0.217 nan 8.380 nan 0.000 0.548 350 V N 0.375 120.232 119.914 -0.095 0.000 2.384 350 V HA 0.207 4.327 4.120 0.000 0.000 0.287 350 V C 0.776 176.745 176.094 -0.209 0.000 1.020 350 V CA -0.800 61.383 62.300 -0.194 0.000 0.850 350 V CB 2.028 33.641 31.823 -0.350 0.000 0.987 350 V HN 0.230 nan 8.190 nan 0.000 0.436 351 E N 3.639 123.718 120.200 -0.203 0.000 2.344 351 E HA 0.111 4.461 4.350 0.000 0.000 0.270 351 E C -0.937 175.585 176.600 -0.130 0.000 1.021 351 E CA -0.407 55.889 56.400 -0.173 0.000 0.887 351 E CB 0.595 30.210 29.700 -0.142 0.000 0.997 351 E HN 0.574 nan 8.360 nan 0.000 0.429 352 F N 4.938 124.792 119.950 -0.160 0.000 2.515 352 F HA 0.114 4.641 4.527 0.000 0.000 0.353 352 F C -0.458 175.285 175.800 -0.096 0.000 1.213 352 F CA -0.279 57.625 58.000 -0.160 0.000 1.194 352 F CB 0.142 39.065 39.000 -0.128 0.000 1.488 352 F HN 0.380 nan 8.300 nan 0.000 0.619 353 E N 2.037 122.172 120.200 -0.108 0.000 2.278 353 E HA 0.430 4.780 4.350 0.000 0.000 0.272 353 E C -0.769 175.739 176.600 -0.152 0.000 0.890 353 E CA -0.983 55.396 56.400 -0.036 0.000 0.770 353 E CB 1.360 31.057 29.700 -0.005 0.000 1.212 353 E HN 0.261 nan 8.360 nan 0.000 0.415 354 T N 0.092 114.594 114.554 -0.086 0.000 2.952 354 T HA 0.644 4.994 4.350 0.000 0.000 0.286 354 T C 0.592 175.301 174.700 0.015 0.000 1.024 354 T CA -0.261 61.790 62.100 -0.082 0.000 1.029 354 T CB 1.234 70.098 68.868 -0.007 0.000 1.094 354 T HN 0.653 nan 8.240 nan 0.000 0.515 355 T N 0.259 114.845 114.554 0.054 0.000 2.698 355 T HA 0.464 4.814 4.350 0.000 0.000 0.295 355 T C 0.359 175.152 174.700 0.155 0.000 1.007 355 T CA -0.793 61.374 62.100 0.111 0.000 0.980 355 T CB 0.193 69.165 68.868 0.173 0.000 1.036 355 T HN 0.644 nan 8.240 nan 0.000 0.526 356 S N 0.206 116.012 115.700 0.177 0.000 2.617 356 S HA 0.670 5.140 4.470 0.000 0.000 0.283 356 S C -1.115 173.682 174.600 0.329 0.000 1.189 356 S CA -0.649 57.682 58.200 0.220 0.000 1.036 356 S CB 0.552 63.850 63.200 0.164 0.000 1.014 356 S HN 0.628 nan 8.310 nan 0.000 0.522 357 F N 1.244 121.300 119.950 0.177 0.000 2.556 357 F HA 0.549 5.077 4.527 0.000 0.000 0.314 357 F C -0.522 175.440 175.800 0.270 0.000 1.106 357 F CA -0.349 57.781 58.000 0.215 0.000 0.911 357 F CB 1.617 40.749 39.000 0.220 0.000 1.190 357 F HN 0.436 nan 8.300 nan 0.000 0.448 358 T N 6.950 121.253 114.554 -0.417 0.000 2.823 358 T HA 0.721 5.071 4.350 0.000 0.000 0.279 358 T C -1.111 173.201 174.700 -0.646 0.000 0.998 358 T CA -0.181 61.676 62.100 -0.405 0.000 0.994 358 T CB 1.048 69.809 68.868 -0.177 0.000 0.960 358 T HN 0.496 nan 8.240 nan 0.000 0.448 359 F N -0.446 119.252 119.950 -0.420 0.000 2.923 359 F HA 0.880 5.407 4.527 0.000 0.000 0.323 359 F C -0.512 175.290 175.800 0.004 0.000 1.189 359 F CA -1.315 56.554 58.000 -0.218 0.000 0.930 359 F CB 0.988 39.947 39.000 -0.069 0.000 1.414 359 F HN 0.566 nan 8.300 nan 0.000 0.496 360 S N -0.293 115.551 115.700 0.240 0.000 2.651 360 S HA 0.879 5.350 4.470 0.000 0.000 0.279 360 S C -1.756 173.026 174.600 0.303 0.000 1.148 360 S CA -0.562 57.668 58.200 0.049 0.000 0.837 360 S CB 2.190 65.364 63.200 -0.044 0.000 1.138 360 S HN 1.562 nan 8.310 nan 0.000 0.478 361 Y N -1.246 119.068 120.300 0.023 0.000 2.625 361 Y HA 0.751 5.301 4.550 0.000 0.000 0.338 361 Y C -1.122 174.764 175.900 -0.023 0.000 1.123 361 Y CA -1.669 56.398 58.100 -0.056 0.000 1.046 361 Y CB 0.516 38.595 38.460 -0.634 0.000 1.299 361 Y HN 0.692 nan 8.280 nan 0.000 0.464 362 I N 2.834 123.578 120.570 0.290 0.000 2.496 362 I HA 0.502 4.672 4.170 0.000 0.000 0.285 362 I C 0.434 176.621 176.117 0.116 0.000 1.080 362 I CA -0.401 60.944 61.300 0.077 0.000 1.404 362 I CB 0.950 38.911 38.000 -0.064 0.000 1.403 362 I HN 0.826 nan 8.210 nan 0.000 0.539 363 A N 4.710 127.505 122.820 -0.042 0.000 2.293 363 A HA 0.258 4.578 4.320 0.000 0.000 0.302 363 A C 0.831 178.389 177.584 -0.043 0.000 1.119 363 A CA -0.467 51.543 52.037 -0.045 0.000 0.823 363 A CB 1.121 20.008 19.000 -0.188 0.000 1.097 363 A HN 0.743 nan 8.150 nan 0.000 0.491 364 Q N 0.498 120.274 119.800 -0.040 0.000 2.096 364 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 364 Q C 0.532 176.515 176.000 -0.027 0.000 0.982 364 Q CA 2.453 58.249 55.803 -0.013 0.000 0.850 364 Q CB -0.088 28.619 28.738 -0.052 0.000 0.901 364 Q HN 0.879 nan 8.270 nan 0.000 0.422 365 E N 0.000 120.160 120.200 -0.067 0.000 2.725 365 E HA 0.000 4.350 4.350 0.000 0.000 0.291 365 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 365 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440