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 1uxa_1_C DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPKIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFNFS WSKTYENVEF ETTSFTFSYI AQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.792 174.700 0.153 0.000 1.109 183 T CA 0.000 61.806 62.100 -0.490 0.000 1.349 183 T CB 0.000 68.324 68.868 -0.906 0.000 0.612 184 R N 0.275 120.863 120.500 0.147 0.000 2.265 184 R HA 0.251 4.590 4.340 -0.001 0.000 0.194 184 R C -0.110 176.391 176.300 0.334 0.000 0.931 184 R CA 0.312 56.546 56.100 0.222 0.000 1.032 184 R CB 0.709 31.026 30.300 0.028 0.000 0.980 184 R HN 0.381 nan 8.270 nan 0.000 0.497 185 T N 0.998 115.663 114.554 0.185 0.000 2.879 185 T HA 0.417 4.766 4.350 -0.001 0.000 0.290 185 T C -0.851 173.634 174.700 -0.360 0.000 0.993 185 T CA -0.479 61.609 62.100 -0.020 0.000 0.975 185 T CB 1.961 70.695 68.868 -0.224 0.000 0.981 185 T HN -0.034 nan 8.240 nan 0.000 0.439 186 L N 4.938 125.807 121.223 -0.589 0.000 2.295 186 L HA 0.786 5.126 4.340 -0.001 0.000 0.285 186 L C -0.664 175.859 176.870 -0.579 0.000 1.035 186 L CA -0.703 53.518 54.840 -1.032 0.000 0.806 186 L CB 0.984 42.190 42.059 -1.423 0.000 1.214 186 L HN 0.701 nan 8.230 nan 0.000 0.426 187 W N 1.501 122.333 121.300 -0.781 0.000 2.923 187 W HA 0.370 5.029 4.660 -0.000 0.000 0.373 187 W C 0.058 176.546 176.519 -0.051 0.000 1.205 187 W CA -0.985 56.195 57.345 -0.275 0.000 1.180 187 W CB 0.418 29.841 29.460 -0.062 0.000 1.477 187 W HN 0.404 nan 8.180 nan 0.000 0.581 188 T N -1.767 112.917 114.554 0.216 0.000 3.144 188 T HA 0.297 4.647 4.350 -0.001 0.000 0.249 188 T C 0.295 174.807 174.700 -0.314 0.000 1.089 188 T CA 0.751 62.894 62.100 0.071 0.000 0.989 188 T CB -0.867 68.102 68.868 0.167 0.000 0.992 188 T HN 0.795 nan 8.240 nan 0.000 0.540 189 T N 3.471 117.409 114.554 -1.027 0.000 0.559 189 T HA -0.069 4.281 4.350 -0.001 0.000 0.772 189 T C -2.547 171.743 174.700 -0.683 0.000 0.992 189 T CA 0.185 61.674 62.100 -1.019 0.000 4.066 189 T CB -0.216 68.424 68.868 -0.379 0.000 2.296 189 T HN 0.291 nan 8.240 nan 0.000 0.396 190 P HA 0.181 nan 4.420 nan 0.000 0.228 190 P C 0.011 177.204 177.300 -0.180 0.000 1.764 190 P CA -0.166 62.728 63.100 -0.342 0.000 0.929 190 P CB -0.139 31.402 31.700 -0.265 0.000 1.675 191 D N -0.212 120.092 120.400 -0.160 0.000 2.430 191 D HA 0.084 4.724 4.640 -0.001 0.000 0.285 191 D C 1.059 177.313 176.300 -0.075 0.000 1.210 191 D CA -0.004 53.943 54.000 -0.089 0.000 1.080 191 D CB -0.686 40.074 40.800 -0.066 0.000 1.134 191 D HN -0.039 nan 8.370 nan 0.000 0.562 192 T N -4.250 110.269 114.554 -0.058 0.000 3.132 192 T HA 0.269 4.618 4.350 -0.001 0.000 0.274 192 T C 0.082 174.740 174.700 -0.069 0.000 1.011 192 T CA -0.611 61.455 62.100 -0.056 0.000 0.899 192 T CB -0.639 68.206 68.868 -0.038 0.000 1.089 192 T HN 0.180 nan 8.240 nan 0.000 0.543 193 S N 4.321 119.977 115.700 -0.074 0.000 2.498 193 S HA 0.317 4.787 4.470 -0.001 0.000 0.281 193 S C -2.342 172.159 174.600 -0.164 0.000 1.265 193 S CA -0.658 57.490 58.200 -0.087 0.000 1.071 193 S CB 0.398 63.570 63.200 -0.048 0.000 0.894 193 S HN 0.329 nan 8.310 nan 0.000 0.491 194 P HA 0.038 nan 4.420 nan 0.000 0.264 194 P C 0.202 177.246 177.300 -0.428 0.000 1.179 194 P CA 0.248 63.217 63.100 -0.220 0.000 0.763 194 P CB 0.285 31.890 31.700 -0.159 0.000 0.806 195 N N 0.419 118.849 118.700 -0.451 0.000 2.142 195 N HA 0.100 4.839 4.740 -0.001 0.000 0.233 195 N C -1.117 174.211 175.510 -0.303 0.000 1.335 195 N CA -0.122 52.468 53.050 -0.767 0.000 0.837 195 N CB -0.349 37.648 38.487 -0.816 0.000 1.238 195 N HN 0.294 nan 8.380 nan 0.000 0.501 196 C N 0.318 119.512 119.300 -0.176 0.000 2.888 196 C HA 0.777 5.237 4.460 -0.001 0.000 0.308 196 C C -1.073 173.877 174.990 -0.068 0.000 1.213 196 C CA -0.018 58.952 59.018 -0.079 0.000 1.461 196 C CB 1.148 28.854 27.740 -0.058 0.000 1.934 196 C HN 0.373 nan 8.230 nan 0.000 0.474 197 T N 5.777 120.308 114.554 -0.038 0.000 2.842 197 T HA 0.418 4.767 4.350 -0.001 0.000 0.308 197 T C 0.827 175.510 174.700 -0.028 0.000 1.041 197 T CA -0.166 61.914 62.100 -0.034 0.000 0.964 197 T CB 0.868 69.727 68.868 -0.015 0.000 0.972 197 T HN 0.580 nan 8.240 nan 0.000 0.460 198 I N 1.414 121.954 120.570 -0.050 0.000 2.726 198 I HA 0.201 4.370 4.170 -0.001 0.000 0.243 198 I C 2.291 178.421 176.117 0.022 0.000 1.082 198 I CA 0.388 61.656 61.300 -0.052 0.000 1.447 198 I CB -0.060 37.809 38.000 -0.219 0.000 1.250 198 I HN 0.644 nan 8.210 nan 0.000 0.453 199 A N -0.370 122.472 122.820 0.037 0.000 2.127 199 A HA 0.220 4.540 4.320 -0.001 0.000 0.204 199 A C 0.617 178.199 177.584 -0.003 0.000 1.243 199 A CA 0.050 52.118 52.037 0.051 0.000 0.887 199 A CB 0.198 19.223 19.000 0.041 0.000 0.933 199 A HN 0.506 nan 8.150 nan 0.000 0.479 200 Q N -0.551 119.235 119.800 -0.023 0.000 2.462 200 Q HA 0.474 4.814 4.340 -0.001 0.000 0.285 200 Q C -1.723 174.257 176.000 -0.034 0.000 1.035 200 Q CA -0.867 54.918 55.803 -0.031 0.000 0.799 200 Q CB 0.820 29.532 28.738 -0.043 0.000 1.452 200 Q HN 0.030 nan 8.270 nan 0.000 0.404 201 D N 1.677 122.060 120.400 -0.027 0.000 2.531 201 D HA -0.030 4.609 4.640 -0.001 0.000 0.239 201 D C -0.315 175.961 176.300 -0.039 0.000 1.144 201 D CA 0.571 54.556 54.000 -0.023 0.000 0.869 201 D CB 0.465 41.258 40.800 -0.012 0.000 1.160 201 D HN 0.501 nan 8.370 nan 0.000 0.484 202 K N 2.857 123.229 120.400 -0.046 0.000 3.077 202 K HA -0.195 4.124 4.320 -0.001 0.000 0.264 202 K C -0.024 176.521 176.600 -0.093 0.000 1.008 202 K CA 1.005 57.246 56.287 -0.077 0.000 0.740 202 K CB -1.615 30.845 32.500 -0.068 0.000 1.273 202 K HN 0.741 nan 8.250 nan 0.000 0.477 203 D N -0.891 119.454 120.400 -0.091 0.000 2.340 203 D HA -0.000 4.640 4.640 -0.001 0.000 0.220 203 D C 0.411 176.642 176.300 -0.116 0.000 1.039 203 D CA 0.355 54.292 54.000 -0.104 0.000 0.866 203 D CB 0.224 40.969 40.800 -0.092 0.000 0.913 203 D HN 0.302 nan 8.370 nan 0.000 0.523 204 S N -1.644 113.986 115.700 -0.117 0.000 2.596 204 S HA 0.580 5.050 4.470 -0.001 0.000 0.270 204 S C -1.164 173.367 174.600 -0.116 0.000 1.155 204 S CA -1.220 56.913 58.200 -0.112 0.000 0.827 204 S CB 2.285 65.407 63.200 -0.131 0.000 1.130 204 S HN 0.022 nan 8.310 nan 0.000 0.467 205 K N 1.161 121.505 120.400 -0.093 0.000 2.507 205 K HA 0.613 4.933 4.320 -0.001 0.000 0.253 205 K C -1.576 174.993 176.600 -0.053 0.000 0.969 205 K CA -0.821 55.409 56.287 -0.095 0.000 0.908 205 K CB 0.846 33.293 32.500 -0.088 0.000 1.127 205 K HN 0.697 nan 8.250 nan 0.000 0.437 206 L N 3.882 125.083 121.223 -0.035 0.000 2.281 206 L HA 0.493 4.832 4.340 -0.001 0.000 0.285 206 L C -0.889 176.001 176.870 0.033 0.000 1.074 206 L CA 0.509 55.357 54.840 0.013 0.000 0.817 206 L CB 1.230 43.319 42.059 0.050 0.000 1.168 206 L HN 0.712 nan 8.230 nan 0.000 0.434 207 T N 6.863 121.442 114.554 0.042 0.000 2.770 207 T HA 0.559 4.908 4.350 -0.001 0.000 0.297 207 T C -0.850 173.926 174.700 0.125 0.000 0.997 207 T CA -0.171 61.963 62.100 0.057 0.000 0.949 207 T CB 0.678 69.560 68.868 0.024 0.000 0.941 207 T HN 0.463 nan 8.240 nan 0.000 0.457 208 L N 5.102 126.461 121.223 0.227 0.000 2.410 208 L HA 0.764 5.103 4.340 -0.001 0.000 0.270 208 L C -1.378 175.766 176.870 0.457 0.000 0.983 208 L CA -0.641 54.405 54.840 0.343 0.000 0.822 208 L CB 1.895 44.213 42.059 0.432 0.000 1.285 208 L HN 0.416 nan 8.230 nan 0.000 0.409 209 V N 6.207 126.348 119.914 0.379 0.000 2.483 209 V HA 0.509 4.629 4.120 -0.001 0.000 0.297 209 V C -0.483 175.778 176.094 0.279 0.000 1.027 209 V CA -0.514 62.008 62.300 0.369 0.000 0.855 209 V CB 1.703 33.728 31.823 0.336 0.000 0.995 209 V HN 0.593 nan 8.190 nan 0.000 0.424 210 L N 4.224 125.618 121.223 0.286 0.000 2.319 210 L HA 0.640 4.980 4.340 -0.001 0.000 0.281 210 L C -0.124 176.886 176.870 0.233 0.000 1.005 210 L CA -0.175 54.827 54.840 0.270 0.000 0.828 210 L CB 2.009 44.351 42.059 0.473 0.000 1.227 210 L HN 0.570 nan 8.230 nan 0.000 0.415 211 T N 2.351 116.955 114.554 0.083 0.000 2.792 211 T HA 0.241 4.590 4.350 -0.001 0.000 0.280 211 T C -0.254 174.367 174.700 -0.131 0.000 0.990 211 T CA -0.623 61.498 62.100 0.035 0.000 0.960 211 T CB 1.827 70.680 68.868 -0.026 0.000 0.939 211 T HN 0.369 nan 8.240 nan 0.000 0.439 212 K N 2.086 122.350 120.400 -0.227 0.000 2.316 212 K HA 0.329 4.649 4.320 -0.001 0.000 0.289 212 K C -0.740 175.690 176.600 -0.282 0.000 1.070 212 K CA -0.477 55.524 56.287 -0.476 0.000 0.928 212 K CB 0.123 32.120 32.500 -0.839 0.000 1.039 212 K HN 0.644 nan 8.250 nan 0.000 0.480 213 C N 5.069 124.211 119.300 -0.264 0.000 2.878 213 C HA 0.409 4.869 4.460 -0.001 0.000 0.313 213 C C 1.000 175.878 174.990 -0.186 0.000 1.397 213 C CA -0.270 58.636 59.018 -0.185 0.000 1.636 213 C CB -1.058 26.587 27.740 -0.158 0.000 2.075 213 C HN 1.217 nan 8.230 nan 0.000 0.518 214 G N 2.319 111.001 108.800 -0.196 0.000 2.596 214 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.304 214 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.304 214 G C 1.399 176.185 174.900 -0.190 0.000 1.189 214 G CA 0.725 45.722 45.100 -0.170 0.000 0.986 214 G HN 0.697 nan 8.290 nan 0.000 0.548 215 S N 0.557 116.168 115.700 -0.149 0.000 2.507 215 S HA 0.135 4.605 4.470 -0.001 0.000 0.235 215 S C 1.000 175.501 174.600 -0.164 0.000 0.988 215 S CA 2.087 60.205 58.200 -0.137 0.000 0.944 215 S CB -0.226 62.915 63.200 -0.097 0.000 0.762 215 S HN 0.571 nan 8.310 nan 0.000 0.526 216 Q N 0.532 120.210 119.800 -0.202 0.000 2.375 216 Q HA 0.471 4.810 4.340 -0.001 0.000 0.271 216 Q C -1.382 174.394 176.000 -0.374 0.000 1.074 216 Q CA -0.835 54.817 55.803 -0.252 0.000 0.808 216 Q CB 1.710 30.342 28.738 -0.176 0.000 1.327 216 Q HN 0.233 nan 8.270 nan 0.000 0.441 217 I N 2.816 123.031 120.570 -0.591 0.000 2.336 217 I HA 0.244 4.413 4.170 -0.001 0.000 0.292 217 I C -0.378 175.421 176.117 -0.530 0.000 0.991 217 I CA -0.674 60.222 61.300 -0.673 0.000 1.227 217 I CB 0.886 38.214 38.000 -1.120 0.000 1.366 217 I HN 0.489 nan 8.210 nan 0.000 0.466 218 L N 6.846 127.870 121.223 -0.332 0.000 2.264 218 L HA 0.726 5.066 4.340 -0.001 0.000 0.289 218 L C -0.044 176.668 176.870 -0.263 0.000 1.044 218 L CA 0.084 54.766 54.840 -0.263 0.000 0.807 218 L CB 0.983 42.939 42.059 -0.171 0.000 1.192 218 L HN 0.725 nan 8.230 nan 0.000 0.425 219 A N 5.044 127.604 122.820 -0.433 0.000 2.374 219 A HA 0.674 4.993 4.320 -0.001 0.000 0.317 219 A C -1.009 176.326 177.584 -0.414 0.000 1.094 219 A CA -0.726 51.020 52.037 -0.484 0.000 0.765 219 A CB 1.028 19.373 19.000 -1.092 0.000 1.268 219 A HN 0.748 nan 8.150 nan 0.000 0.438 220 N N 1.078 119.708 118.700 -0.117 0.000 2.371 220 N HA 0.531 5.271 4.740 -0.001 0.000 0.291 220 N C -2.261 173.331 175.510 0.136 0.000 1.053 220 N CA -0.132 52.925 53.050 0.011 0.000 0.870 220 N CB 2.155 40.668 38.487 0.042 0.000 1.503 220 N HN 0.591 nan 8.380 nan 0.000 0.485 221 V N 2.188 122.222 119.914 0.199 0.000 2.971 221 V HA 0.798 4.918 4.120 -0.001 0.000 0.309 221 V C -0.997 175.205 176.094 0.180 0.000 1.130 221 V CA -0.208 62.192 62.300 0.166 0.000 0.964 221 V CB 2.073 33.954 31.823 0.095 0.000 1.029 221 V HN 0.915 nan 8.190 nan 0.000 0.427 222 S N 5.551 121.329 115.700 0.131 0.000 2.625 222 S HA 0.885 5.354 4.470 -0.001 0.000 0.271 222 S C -1.694 172.969 174.600 0.106 0.000 1.161 222 S CA -0.772 57.516 58.200 0.147 0.000 0.820 222 S CB 1.838 65.107 63.200 0.116 0.000 1.137 222 S HN 1.448 nan 8.310 nan 0.000 0.470 223 L N 0.628 121.906 121.223 0.092 0.000 2.455 223 L HA 0.742 5.082 4.340 -0.001 0.000 0.264 223 L C -1.946 174.947 176.870 0.039 0.000 0.968 223 L CA -0.592 54.264 54.840 0.026 0.000 0.827 223 L CB 1.707 43.697 42.059 -0.115 0.000 1.317 223 L HN 0.907 nan 8.230 nan 0.000 0.407 224 I N 5.163 125.743 120.570 0.016 0.000 2.418 224 I HA 0.467 4.636 4.170 -0.001 0.000 0.287 224 I C -0.851 175.280 176.117 0.024 0.000 1.008 224 I CA -0.907 60.413 61.300 0.032 0.000 1.104 224 I CB 2.017 40.020 38.000 0.006 0.000 1.264 224 I HN 0.239 nan 8.210 nan 0.000 0.438 225 V N 6.892 126.858 119.914 0.086 0.000 2.394 225 V HA 0.126 4.246 4.120 -0.001 0.000 0.282 225 V C 0.834 177.011 176.094 0.138 0.000 1.031 225 V CA -0.397 61.929 62.300 0.044 0.000 0.881 225 V CB 1.605 33.433 31.823 0.009 0.000 0.982 225 V HN 0.685 nan 8.190 nan 0.000 0.451 226 V N 1.773 121.661 119.914 -0.044 0.000 3.565 226 V HA 0.784 4.904 4.120 -0.001 0.000 0.260 226 V C 0.565 176.286 176.094 -0.620 0.000 1.231 226 V CA 0.848 63.011 62.300 -0.228 0.000 1.100 226 V CB 0.088 31.811 31.823 -0.167 0.000 0.807 226 V HN 0.978 nan 8.190 nan 0.000 0.454 227 A N -1.429 121.164 122.820 -0.377 0.000 2.586 227 A HA 0.806 5.126 4.320 -0.001 0.000 0.290 227 A C 0.224 177.736 177.584 -0.121 0.000 1.086 227 A CA 0.117 51.958 52.037 -0.326 0.000 0.665 227 A CB 0.556 19.417 19.000 -0.232 0.000 1.279 227 A HN 2.010 nan 8.150 nan 0.000 0.423 228 G N 0.098 108.847 108.800 -0.084 0.000 2.681 228 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.220 228 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.220 228 G C 0.773 175.621 174.900 -0.086 0.000 1.353 228 G CA 0.825 45.879 45.100 -0.077 0.000 0.872 228 G HN 1.542 nan 8.290 nan 0.000 0.557 229 K N -1.088 119.192 120.400 -0.200 0.000 2.113 229 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 229 K C 1.756 178.073 176.600 -0.472 0.000 1.047 229 K CA 2.483 58.538 56.287 -0.386 0.000 0.928 229 K CB -0.233 31.898 32.500 -0.615 0.000 0.716 229 K HN 0.534 nan 8.250 nan 0.000 0.446 230 Y N -1.253 118.976 120.300 -0.119 0.000 2.485 230 Y HA 0.077 4.626 4.550 -0.001 0.000 0.260 230 Y C 1.626 177.473 175.900 -0.088 0.000 1.173 230 Y CA -0.016 57.977 58.100 -0.180 0.000 1.252 230 Y CB 0.004 38.087 38.460 -0.629 0.000 1.123 230 Y HN 0.242 nan 8.280 nan 0.000 0.524 231 H N 0.511 119.563 119.070 -0.029 0.000 2.299 231 H HA 0.032 4.588 4.556 -0.001 0.000 0.302 231 H C 0.206 175.550 175.328 0.028 0.000 1.078 231 H CA 1.481 57.525 56.048 -0.007 0.000 1.323 231 H CB 0.212 29.952 29.762 -0.036 0.000 1.381 231 H HN -0.082 nan 8.280 nan 0.000 0.498 232 I N 2.449 122.944 120.570 -0.125 0.000 2.382 232 I HA 0.149 4.319 4.170 -0.001 0.000 0.286 232 I C -0.578 175.532 176.117 -0.012 0.000 1.002 232 I CA -0.919 60.284 61.300 -0.160 0.000 1.135 232 I CB 1.267 39.173 38.000 -0.157 0.000 1.288 232 I HN 0.157 nan 8.210 nan 0.000 0.448 233 I N 6.160 126.742 120.570 0.020 0.000 2.371 233 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 233 I C 0.383 176.577 176.117 0.128 0.000 1.028 233 I CA -0.101 61.280 61.300 0.134 0.000 1.345 233 I CB 0.472 38.553 38.000 0.136 0.000 1.407 233 I HN 0.498 nan 8.210 nan 0.000 0.501 234 N N 5.744 124.536 118.700 0.154 0.000 2.577 234 N HA 0.230 4.970 4.740 -0.001 0.000 0.275 234 N C -0.027 175.576 175.510 0.156 0.000 1.091 234 N CA -0.244 52.885 53.050 0.131 0.000 0.843 234 N CB 0.697 39.228 38.487 0.074 0.000 1.295 234 N HN 0.464 nan 8.380 nan 0.000 0.530 235 N N 1.574 120.389 118.700 0.191 0.000 2.398 235 N HA 0.009 4.749 4.740 -0.001 0.000 0.188 235 N C 1.390 176.960 175.510 0.101 0.000 1.122 235 N CA 0.133 53.287 53.050 0.173 0.000 0.866 235 N CB 0.764 39.384 38.487 0.221 0.000 0.970 235 N HN 0.495 nan 8.380 nan 0.000 0.462 236 K N 0.369 120.819 120.400 0.084 0.000 2.098 236 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 236 K C 1.431 178.059 176.600 0.047 0.000 1.051 236 K CA 1.083 57.402 56.287 0.054 0.000 0.957 236 K CB 0.179 32.707 32.500 0.046 0.000 0.738 236 K HN 0.009 nan 8.250 nan 0.000 0.447 237 T N 1.342 115.927 114.554 0.051 0.000 2.770 237 T HA -0.014 4.336 4.350 -0.001 0.000 0.263 237 T C 0.490 175.213 174.700 0.038 0.000 1.039 237 T CA 0.924 63.046 62.100 0.038 0.000 1.142 237 T CB -0.041 68.848 68.868 0.034 0.000 0.868 237 T HN 0.227 nan 8.240 nan 0.000 0.435 238 N N 1.553 120.288 118.700 0.058 0.000 2.851 238 N HA 0.220 4.960 4.740 -0.001 0.000 0.248 238 N C -2.525 173.030 175.510 0.075 0.000 1.221 238 N CA -1.171 51.912 53.050 0.056 0.000 0.847 238 N CB 1.884 40.407 38.487 0.059 0.000 1.150 238 N HN 0.164 nan 8.380 nan 0.000 0.507 239 P HA -0.076 nan 4.420 nan 0.000 0.219 239 P C 0.812 178.127 177.300 0.025 0.000 1.146 239 P CA 1.245 64.371 63.100 0.043 0.000 0.808 239 P CB 0.440 32.153 31.700 0.023 0.000 0.779 240 K N -1.061 119.349 120.400 0.018 0.000 2.374 240 K HA 0.188 4.507 4.320 -0.001 0.000 0.196 240 K C 0.446 177.045 176.600 -0.003 0.000 1.023 240 K CA -0.111 56.171 56.287 -0.009 0.000 1.103 240 K CB 0.161 32.656 32.500 -0.009 0.000 0.848 240 K HN 0.188 nan 8.250 nan 0.000 0.528 241 I N 2.620 123.226 120.570 0.060 0.000 2.293 241 I HA 0.006 4.176 4.170 -0.001 0.000 0.299 241 I C 0.524 176.666 176.117 0.042 0.000 1.153 241 I CA 0.306 61.693 61.300 0.145 0.000 1.302 241 I CB 0.310 38.446 38.000 0.226 0.000 1.460 241 I HN -0.046 nan 8.210 nan 0.000 0.552 242 K N 3.403 123.605 120.400 -0.330 0.000 2.517 242 K HA 0.236 4.556 4.320 -0.001 0.000 0.210 242 K C -0.162 175.608 176.600 -1.383 0.000 1.166 242 K CA 0.069 55.670 56.287 -1.143 0.000 1.030 242 K CB 0.908 32.999 32.500 -0.683 0.000 0.974 242 K HN 0.614 nan 8.250 nan 0.000 0.585 243 S N 0.067 115.373 115.700 -0.657 0.000 2.597 243 S HA 0.738 5.208 4.470 -0.001 0.000 0.274 243 S C -1.036 173.513 174.600 -0.085 0.000 1.132 243 S CA -1.031 56.936 58.200 -0.389 0.000 0.835 243 S CB 1.117 64.137 63.200 -0.299 0.000 1.092 243 S HN 0.142 nan 8.310 nan 0.000 0.457 244 F N -1.635 118.192 119.950 -0.205 0.000 2.741 244 F HA 0.889 5.416 4.527 -0.001 0.000 0.313 244 F C -1.152 174.591 175.800 -0.096 0.000 1.153 244 F CA -0.833 56.983 58.000 -0.307 0.000 0.931 244 F CB 1.249 39.706 39.000 -0.905 0.000 1.335 244 F HN 0.619 nan 8.300 nan 0.000 0.460 245 T N 2.294 116.942 114.554 0.156 0.000 2.886 245 T HA 0.659 5.009 4.350 -0.001 0.000 0.292 245 T C -0.946 173.874 174.700 0.200 0.000 1.012 245 T CA -0.417 61.752 62.100 0.116 0.000 0.982 245 T CB 1.740 70.612 68.868 0.006 0.000 1.018 245 T HN 0.627 nan 8.240 nan 0.000 0.451 246 I N 3.013 123.733 120.570 0.251 0.000 2.389 246 I HA 0.391 4.560 4.170 -0.001 0.000 0.288 246 I C -0.092 176.097 176.117 0.119 0.000 0.999 246 I CA -0.753 60.687 61.300 0.234 0.000 1.129 246 I CB 1.427 39.660 38.000 0.388 0.000 1.288 246 I HN 0.314 nan 8.210 nan 0.000 0.444 247 K N 7.319 127.727 120.400 0.014 0.000 2.206 247 K HA 0.654 4.973 4.320 -0.001 0.000 0.264 247 K C -1.155 175.355 176.600 -0.150 0.000 0.967 247 K CA -0.664 55.568 56.287 -0.093 0.000 0.844 247 K CB 2.207 34.649 32.500 -0.097 0.000 1.099 247 K HN 0.460 nan 8.250 nan 0.000 0.441 248 L N 5.155 126.233 121.223 -0.241 0.000 2.305 248 L HA 0.491 4.831 4.340 -0.001 0.000 0.284 248 L C -0.714 175.823 176.870 -0.556 0.000 1.013 248 L CA -0.840 53.732 54.840 -0.448 0.000 0.819 248 L CB 0.781 42.573 42.059 -0.446 0.000 1.227 248 L HN 0.436 nan 8.230 nan 0.000 0.417 249 L N 3.585 124.426 121.223 -0.636 0.000 2.346 249 L HA 0.615 4.955 4.340 -0.001 0.000 0.276 249 L C -0.964 175.592 176.870 -0.523 0.000 1.006 249 L CA -0.417 54.190 54.840 -0.389 0.000 0.817 249 L CB 1.787 43.732 42.059 -0.190 0.000 1.272 249 L HN 0.350 nan 8.230 nan 0.000 0.421 250 F N 0.702 120.729 119.950 0.128 0.000 2.577 250 F HA 0.429 4.956 4.527 -0.000 0.000 0.318 250 F C 0.342 176.279 175.800 0.228 0.000 1.065 250 F CA -0.951 57.168 58.000 0.200 0.000 0.929 250 F CB 1.565 40.737 39.000 0.287 0.000 1.237 250 F HN 0.531 nan 8.300 nan 0.000 0.468 251 N N 0.878 119.831 118.700 0.422 0.000 2.495 251 N HA 0.177 4.916 4.740 -0.001 0.000 0.294 251 N C 0.619 176.354 175.510 0.375 0.000 1.276 251 N CA -0.615 52.611 53.050 0.294 0.000 0.973 251 N CB 0.194 38.800 38.487 0.197 0.000 1.143 251 N HN 0.685 nan 8.380 nan 0.000 0.589 252 K N -1.444 119.108 120.400 0.254 0.000 2.281 252 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 252 K C 0.122 176.922 176.600 0.334 0.000 1.046 252 K CA 1.214 57.672 56.287 0.285 0.000 0.938 252 K CB -0.324 32.270 32.500 0.157 0.000 0.737 252 K HN 0.337 nan 8.250 nan 0.000 0.458 253 N N 0.485 119.355 118.700 0.284 0.000 2.270 253 N HA 0.058 4.797 4.740 -0.001 0.000 0.198 253 N C 0.557 176.245 175.510 0.295 0.000 1.117 253 N CA 0.839 54.044 53.050 0.257 0.000 0.845 253 N CB 1.097 39.717 38.487 0.222 0.000 0.980 253 N HN 0.557 nan 8.380 nan 0.000 0.486 254 G N 0.101 109.101 108.800 0.333 0.000 2.148 254 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.254 254 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.254 254 G C 0.009 175.245 174.900 0.561 0.000 0.981 254 G CA 0.170 45.430 45.100 0.267 0.000 0.670 254 G HN 0.192 nan 8.290 nan 0.000 0.528 255 V N 1.240 121.478 119.914 0.539 0.000 2.546 255 V HA 0.554 4.674 4.120 -0.001 0.000 0.284 255 V C 0.985 177.349 176.094 0.450 0.000 1.050 255 V CA -0.601 61.943 62.300 0.407 0.000 0.981 255 V CB 1.602 33.520 31.823 0.158 0.000 0.990 255 V HN 0.466 nan 8.190 nan 0.000 0.474 256 L N 6.142 127.583 121.223 0.364 0.000 2.453 256 L HA 0.291 4.631 4.340 -0.001 0.000 0.272 256 L C -0.232 176.621 176.870 -0.027 0.000 1.182 256 L CA 0.706 55.581 54.840 0.058 0.000 0.858 256 L CB 0.246 42.291 42.059 -0.023 0.000 1.120 256 L HN 0.480 nan 8.230 nan 0.000 0.474 257 L N 4.081 125.236 121.223 -0.113 0.000 2.357 257 L HA 0.292 4.632 4.340 -0.001 0.000 0.273 257 L C 0.959 177.784 176.870 -0.074 0.000 1.080 257 L CA -0.650 54.153 54.840 -0.060 0.000 0.803 257 L CB 1.061 43.092 42.059 -0.047 0.000 1.174 257 L HN 0.722 nan 8.230 nan 0.000 0.443 258 D N -0.180 120.197 120.400 -0.038 0.000 2.350 258 D HA -0.176 4.464 4.640 -0.001 0.000 0.216 258 D C 0.999 177.277 176.300 -0.036 0.000 0.968 258 D CA 0.868 54.849 54.000 -0.031 0.000 0.894 258 D CB -0.203 40.589 40.800 -0.013 0.000 0.909 258 D HN 0.354 nan 8.370 nan 0.000 0.520 259 N N 0.014 118.687 118.700 -0.046 0.000 2.515 259 N HA 0.000 4.740 4.740 -0.001 0.000 0.185 259 N C -0.166 175.306 175.510 -0.064 0.000 1.109 259 N CA 0.161 53.184 53.050 -0.044 0.000 0.903 259 N CB 0.049 38.512 38.487 -0.040 0.000 0.969 259 N HN 0.076 nan 8.380 nan 0.000 0.450 260 S N 0.581 116.223 115.700 -0.097 0.000 2.579 260 S HA 0.074 4.543 4.470 -0.001 0.000 0.275 260 S C 1.200 175.756 174.600 -0.073 0.000 1.345 260 S CA -0.360 57.764 58.200 -0.128 0.000 1.031 260 S CB 0.680 63.749 63.200 -0.218 0.000 0.892 260 S HN 0.301 nan 8.310 nan 0.000 0.529 261 N N 0.226 118.893 118.700 -0.056 0.000 2.270 261 N HA 0.013 4.753 4.740 -0.001 0.000 0.181 261 N C 0.193 175.696 175.510 -0.011 0.000 1.016 261 N CA 0.235 53.275 53.050 -0.018 0.000 0.870 261 N CB -0.140 38.355 38.487 0.012 0.000 0.979 261 N HN 0.428 nan 8.380 nan 0.000 0.431 262 L N 1.201 122.407 121.223 -0.028 0.000 2.367 262 L HA 0.345 4.685 4.340 -0.001 0.000 0.275 262 L C 0.600 177.504 176.870 0.056 0.000 1.129 262 L CA -0.312 54.529 54.840 0.002 0.000 0.839 262 L CB 0.244 42.270 42.059 -0.054 0.000 1.133 262 L HN 0.031 nan 8.230 nan 0.000 0.453 263 G N 3.749 112.659 108.800 0.183 0.000 2.406 263 G HA2 0.131 4.091 3.960 -0.001 0.000 0.251 263 G HA3 0.131 4.091 3.960 -0.001 0.000 0.251 263 G C 0.507 175.563 174.900 0.260 0.000 1.271 263 G CA -0.450 44.817 45.100 0.278 0.000 0.859 263 G HN 0.886 nan 8.290 nan 0.000 0.540 264 K N 1.807 122.273 120.400 0.111 0.000 2.209 264 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 264 K C 2.655 179.271 176.600 0.028 0.000 1.048 264 K CA 1.259 57.595 56.287 0.081 0.000 0.940 264 K CB 0.029 32.540 32.500 0.019 0.000 0.729 264 K HN 0.505 nan 8.250 nan 0.000 0.451 265 A N 0.242 122.969 122.820 -0.156 0.000 2.172 265 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 265 A C 1.001 178.321 177.584 -0.441 0.000 1.154 265 A CA 1.048 52.858 52.037 -0.378 0.000 0.701 265 A CB -0.399 18.236 19.000 -0.610 0.000 0.789 265 A HN 0.314 nan 8.150 nan 0.000 0.465 266 Y N -2.788 117.597 120.300 0.141 0.000 2.458 266 Y HA 0.199 4.749 4.550 -0.001 0.000 0.256 266 Y C 0.442 176.518 175.900 0.294 0.000 1.159 266 Y CA -0.656 57.542 58.100 0.164 0.000 1.261 266 Y CB 0.203 38.740 38.460 0.127 0.000 1.119 266 Y HN 0.523 nan 8.280 nan 0.000 0.524 267 W N 2.101 123.501 121.300 0.166 0.000 2.475 267 W HA 0.475 5.135 4.660 -0.001 0.000 0.320 267 W C -1.561 175.077 176.519 0.199 0.000 1.022 267 W CA -0.537 56.926 57.345 0.196 0.000 1.240 267 W CB 1.247 30.827 29.460 0.200 0.000 1.328 267 W HN 0.059 nan 8.180 nan 0.000 0.439 268 N N 2.706 121.246 118.700 -0.266 0.000 3.227 268 N HA 0.311 5.050 4.740 -0.001 0.000 0.241 268 N C -1.489 173.801 175.510 -0.367 0.000 1.480 268 N CA -0.729 52.230 53.050 -0.151 0.000 0.886 268 N CB 1.106 39.647 38.487 0.090 0.000 1.406 268 N HN 0.068 nan 8.380 nan 0.000 0.514 269 F N 1.646 121.481 119.950 -0.192 0.000 2.506 269 F HA 0.231 4.758 4.527 -0.000 0.000 0.351 269 F C 1.361 177.016 175.800 -0.241 0.000 1.136 269 F CA 0.133 57.940 58.000 -0.321 0.000 1.298 269 F CB 0.429 39.258 39.000 -0.285 0.000 1.145 269 F HN 0.302 nan 8.300 nan 0.000 0.593 270 R N 1.272 121.592 120.500 -0.300 0.000 2.590 270 R HA 0.269 4.609 4.340 -0.001 0.000 0.274 270 R C -0.645 175.569 176.300 -0.143 0.000 1.061 270 R CA 0.104 55.917 56.100 -0.477 0.000 1.081 270 R CB 0.531 30.141 30.300 -1.150 0.000 0.984 270 R HN 0.616 nan 8.270 nan 0.000 0.448 271 S N 3.103 118.804 115.700 0.002 0.000 2.620 271 S HA 0.450 4.920 4.470 -0.001 0.000 0.244 271 S C 0.184 174.829 174.600 0.074 0.000 1.192 271 S CA 0.259 58.474 58.200 0.024 0.000 1.148 271 S CB 0.578 63.812 63.200 0.057 0.000 1.106 271 S HN 1.128 nan 8.310 nan 0.000 0.474 272 G N 5.004 113.820 108.800 0.027 0.000 2.596 272 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.304 272 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.304 272 G C 0.461 175.477 174.900 0.194 0.000 1.189 272 G CA 0.440 45.584 45.100 0.072 0.000 0.986 272 G HN 0.638 nan 8.290 nan 0.000 0.548 273 N N 1.312 120.161 118.700 0.248 0.000 2.268 273 N HA 0.334 5.074 4.740 -0.001 0.000 0.204 273 N C 0.602 176.345 175.510 0.389 0.000 1.124 273 N CA 1.012 54.292 53.050 0.383 0.000 0.838 273 N CB 0.754 39.367 38.487 0.210 0.000 0.994 273 N HN 0.510 nan 8.380 nan 0.000 0.489 274 S N -0.746 115.180 115.700 0.377 0.000 2.998 274 S HA 0.468 4.937 4.470 -0.001 0.000 0.307 274 S C -0.725 174.135 174.600 0.434 0.000 1.063 274 S CA -0.615 57.764 58.200 0.299 0.000 0.895 274 S CB 1.039 64.337 63.200 0.164 0.000 1.362 274 S HN 0.107 nan 8.310 nan 0.000 0.657 275 N N -0.080 118.790 118.700 0.283 0.000 2.362 275 N HA 0.519 5.259 4.740 -0.001 0.000 0.299 275 N C -0.777 174.825 175.510 0.153 0.000 1.170 275 N CA -0.857 52.348 53.050 0.259 0.000 0.825 275 N CB 1.815 40.434 38.487 0.220 0.000 1.299 275 N HN 0.523 nan 8.380 nan 0.000 0.502 276 V N -0.410 119.584 119.914 0.135 0.000 3.178 276 V HA 0.017 4.136 4.120 -0.001 0.000 0.306 276 V C 1.033 177.176 176.094 0.082 0.000 1.107 276 V CA 0.072 62.431 62.300 0.098 0.000 1.195 276 V CB 0.923 32.810 31.823 0.106 0.000 0.993 276 V HN 0.721 nan 8.190 nan 0.000 0.493 277 S N 0.578 116.313 115.700 0.059 0.000 2.481 277 S HA 0.018 4.488 4.470 -0.001 0.000 0.231 277 S C 0.872 175.493 174.600 0.035 0.000 0.996 277 S CA 1.215 59.440 58.200 0.042 0.000 0.942 277 S CB -0.228 62.991 63.200 0.032 0.000 0.768 277 S HN 1.070 nan 8.310 nan 0.000 0.520 278 T N 1.122 115.704 114.554 0.047 0.000 2.876 278 T HA 0.646 4.995 4.350 -0.001 0.000 0.289 278 T C -0.554 174.182 174.700 0.060 0.000 1.014 278 T CA -0.787 61.337 62.100 0.040 0.000 0.986 278 T CB 1.277 70.168 68.868 0.039 0.000 1.021 278 T HN 0.165 nan 8.240 nan 0.000 0.458 279 A N 3.797 126.633 122.820 0.027 0.000 2.540 279 A HA 0.413 4.733 4.320 -0.001 0.000 0.239 279 A C 0.015 177.630 177.584 0.051 0.000 1.061 279 A CA -0.090 51.944 52.037 -0.005 0.000 0.758 279 A CB -0.562 18.400 19.000 -0.062 0.000 0.991 279 A HN 0.915 nan 8.150 nan 0.000 0.502 280 Y N 0.530 120.895 120.300 0.108 0.000 2.379 280 Y HA 0.383 4.933 4.550 -0.001 0.000 0.337 280 Y C 1.032 177.014 175.900 0.138 0.000 1.238 280 Y CA -0.096 58.099 58.100 0.159 0.000 1.405 280 Y CB 0.524 39.154 38.460 0.283 0.000 1.310 280 Y HN 0.843 nan 8.280 nan 0.000 0.569 281 E N 1.031 121.467 120.200 0.393 0.000 2.251 281 E HA 0.215 4.565 4.350 -0.001 0.000 0.194 281 E C -0.501 176.315 176.600 0.360 0.000 0.964 281 E CA 0.035 56.598 56.400 0.272 0.000 0.868 281 E CB 0.324 30.124 29.700 0.167 0.000 0.828 281 E HN 0.596 nan 8.360 nan 0.000 0.481 282 K N -0.133 120.522 120.400 0.424 0.000 2.501 282 K HA 0.609 4.928 4.320 -0.001 0.000 0.252 282 K C -1.351 175.385 176.600 0.227 0.000 0.934 282 K CA -0.350 56.125 56.287 0.314 0.000 0.797 282 K CB 2.275 34.886 32.500 0.184 0.000 1.270 282 K HN 0.067 nan 8.250 nan 0.000 0.431 283 A N 3.205 126.121 122.820 0.160 0.000 2.758 283 A HA 0.239 4.558 4.320 -0.001 0.000 0.223 283 A C 0.725 178.375 177.584 0.110 0.000 0.877 283 A CA -0.336 51.730 52.037 0.047 0.000 1.152 283 A CB -0.423 18.282 19.000 -0.492 0.000 1.239 283 A HN 0.760 nan 8.150 nan 0.000 0.470 284 I N -0.060 120.568 120.570 0.097 0.000 2.335 284 I HA -0.213 3.956 4.170 -0.001 0.000 0.251 284 I C 2.477 178.580 176.117 -0.025 0.000 1.129 284 I CA 1.754 63.057 61.300 0.004 0.000 1.402 284 I CB -0.075 37.959 38.000 0.057 0.000 1.069 284 I HN 0.486 nan 8.210 nan 0.000 0.424 285 G N 0.091 108.925 108.800 0.056 0.000 2.625 285 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.214 285 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.214 285 G C 1.151 175.928 174.900 -0.204 0.000 1.132 285 G CA 0.194 45.254 45.100 -0.066 0.000 0.782 285 G HN 0.315 nan 8.290 nan 0.000 0.538 286 F N 0.006 119.875 119.950 -0.136 0.000 2.695 286 F HA 0.445 4.972 4.527 -0.001 0.000 0.303 286 F C 1.240 176.985 175.800 -0.092 0.000 1.091 286 F CA -0.304 57.628 58.000 -0.115 0.000 1.300 286 F CB 0.193 39.116 39.000 -0.128 0.000 1.071 286 F HN -0.056 nan 8.300 nan 0.000 0.578 287 M N 1.316 120.846 119.600 -0.118 0.000 2.250 287 M HA 0.272 4.752 4.480 -0.001 0.000 0.344 287 M C -2.409 173.874 176.300 -0.028 0.000 1.150 287 M CA -2.457 52.641 55.300 -0.336 0.000 1.147 287 M CB 0.039 31.922 32.600 -1.194 0.000 1.498 287 M HN -0.272 nan 8.290 nan 0.000 0.461 288 P HA 0.047 nan 4.420 nan 0.000 0.271 288 P C -0.204 177.288 177.300 0.320 0.000 1.220 288 P CA -0.205 62.999 63.100 0.174 0.000 0.768 288 P CB 0.177 31.807 31.700 -0.117 0.000 0.848 289 N N 3.336 122.199 118.700 0.271 0.000 2.359 289 N HA -0.051 4.688 4.740 -0.001 0.000 0.261 289 N C 0.896 176.489 175.510 0.138 0.000 1.267 289 N CA 0.353 53.473 53.050 0.116 0.000 0.864 289 N CB 0.414 38.858 38.487 -0.072 0.000 1.063 289 N HN 0.368 nan 8.380 nan 0.000 0.474 290 L N 3.890 125.225 121.223 0.187 0.000 2.313 290 L HA -0.088 4.252 4.340 -0.001 0.000 0.214 290 L C 2.113 179.018 176.870 0.060 0.000 1.119 290 L CA 0.366 55.297 54.840 0.152 0.000 0.809 290 L CB 0.078 42.212 42.059 0.125 0.000 0.933 290 L HN 0.426 nan 8.230 nan 0.000 0.449 291 V N -0.318 119.598 119.914 0.003 0.000 2.407 291 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 291 V C 2.651 178.690 176.094 -0.093 0.000 1.041 291 V CA 1.600 63.883 62.300 -0.028 0.000 1.040 291 V CB -0.569 31.233 31.823 -0.036 0.000 0.671 291 V HN 0.444 nan 8.190 nan 0.000 0.455 292 A N -0.894 121.775 122.820 -0.251 0.000 1.930 292 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 292 A C 0.908 178.265 177.584 -0.378 0.000 1.175 292 A CA 1.310 53.047 52.037 -0.499 0.000 0.627 292 A CB -0.310 18.059 19.000 -1.052 0.000 0.815 292 A HN 0.599 nan 8.150 nan 0.000 0.443 293 Y N -0.685 119.680 120.300 0.109 0.000 2.705 293 Y HA 0.425 4.975 4.550 -0.001 0.000 0.355 293 Y C -2.916 173.054 175.900 0.118 0.000 1.039 293 Y CA -3.947 54.236 58.100 0.137 0.000 1.233 293 Y CB 0.038 38.605 38.460 0.180 0.000 1.103 293 Y HN 0.073 nan 8.280 nan 0.000 0.624 294 P HA 0.086 nan 4.420 nan 0.000 0.272 294 P C 0.051 177.417 177.300 0.109 0.000 1.230 294 P CA -0.409 62.768 63.100 0.129 0.000 0.788 294 P CB 0.986 32.747 31.700 0.100 0.000 0.949 295 K N 2.284 122.722 120.400 0.063 0.000 2.276 295 K HA 0.230 4.549 4.320 -0.001 0.000 0.259 295 K C -2.161 174.454 176.600 0.025 0.000 1.001 295 K CA -1.462 54.846 56.287 0.035 0.000 0.927 295 K CB -0.905 31.596 32.500 0.002 0.000 0.969 295 K HN 0.330 nan 8.250 nan 0.000 0.490 296 P HA -0.011 nan 4.420 nan 0.000 0.266 296 P C -0.318 176.979 177.300 -0.005 0.000 1.195 296 P CA 0.346 63.444 63.100 -0.002 0.000 0.768 296 P CB 0.668 32.360 31.700 -0.013 0.000 0.838 297 S N 0.973 116.667 115.700 -0.009 0.000 2.873 297 S HA 0.287 4.757 4.470 -0.001 0.000 0.303 297 S C 0.398 174.988 174.600 -0.017 0.000 1.222 297 S CA -0.708 57.487 58.200 -0.009 0.000 0.923 297 S CB 0.632 63.831 63.200 -0.002 0.000 1.286 297 S HN 0.270 nan 8.310 nan 0.000 0.571 298 N N 0.397 119.088 118.700 -0.015 0.000 2.463 298 N HA 0.206 4.946 4.740 -0.001 0.000 0.181 298 N C 0.042 175.536 175.510 -0.027 0.000 1.078 298 N CA 0.282 53.320 53.050 -0.020 0.000 0.902 298 N CB 0.117 38.596 38.487 -0.014 0.000 0.970 298 N HN 0.422 nan 8.380 nan 0.000 0.451 299 S N 0.724 116.410 115.700 -0.024 0.000 2.614 299 S HA 0.053 4.522 4.470 -0.001 0.000 0.265 299 S C 0.274 174.825 174.600 -0.081 0.000 1.303 299 S CA -0.552 57.628 58.200 -0.033 0.000 1.000 299 S CB 1.088 64.284 63.200 -0.006 0.000 0.935 299 S HN 0.146 nan 8.310 nan 0.000 0.551 300 K N 1.583 121.904 120.400 -0.132 0.000 2.484 300 K HA -0.010 4.310 4.320 -0.001 0.000 0.280 300 K C -0.124 176.243 176.600 -0.387 0.000 1.013 300 K CA 0.088 56.209 56.287 -0.276 0.000 1.029 300 K CB 0.346 32.621 32.500 -0.375 0.000 0.902 300 K HN 0.254 nan 8.250 nan 0.000 0.481 301 K N 4.743 124.952 120.400 -0.318 0.000 2.248 301 K HA 0.114 4.434 4.320 -0.001 0.000 0.281 301 K C -1.308 175.120 176.600 -0.286 0.000 1.054 301 K CA -0.258 55.904 56.287 -0.208 0.000 0.903 301 K CB 0.378 32.818 32.500 -0.101 0.000 1.077 301 K HN 0.410 nan 8.250 nan 0.000 0.474 302 Y N 0.671 121.000 120.300 0.048 0.000 2.376 302 Y HA 0.285 4.834 4.550 -0.001 0.000 0.325 302 Y C 1.240 177.180 175.900 0.067 0.000 1.199 302 Y CA -0.275 57.859 58.100 0.058 0.000 1.206 302 Y CB 1.660 40.161 38.460 0.068 0.000 1.229 302 Y HN 0.684 nan 8.280 nan 0.000 0.480 303 A N 2.038 125.011 122.820 0.255 0.000 2.235 303 A HA -0.042 4.278 4.320 -0.001 0.000 0.208 303 A C 1.964 179.653 177.584 0.174 0.000 1.172 303 A CA 0.497 52.631 52.037 0.161 0.000 0.786 303 A CB -0.662 18.423 19.000 0.142 0.000 0.804 303 A HN 0.865 nan 8.150 nan 0.000 0.479 304 R N 0.483 121.124 120.500 0.235 0.000 2.285 304 R HA -0.105 4.235 4.340 -0.001 0.000 0.213 304 R C 0.401 176.912 176.300 0.351 0.000 1.068 304 R CA 1.352 57.608 56.100 0.259 0.000 1.004 304 R CB -0.549 29.887 30.300 0.227 0.000 0.873 304 R HN 0.424 nan 8.270 nan 0.000 0.467 305 D N 0.818 121.401 120.400 0.305 0.000 2.324 305 D HA 0.050 4.689 4.640 -0.001 0.000 0.235 305 D C 0.327 176.564 176.300 -0.105 0.000 1.095 305 D CA 0.079 54.205 54.000 0.211 0.000 0.871 305 D CB -0.057 40.886 40.800 0.238 0.000 0.906 305 D HN 0.336 nan 8.370 nan 0.000 0.522 306 I N 0.008 120.518 120.570 -0.100 0.000 2.569 306 I HA 0.335 4.505 4.170 -0.001 0.000 0.296 306 I C -0.774 175.215 176.117 -0.213 0.000 1.028 306 I CA -1.264 59.841 61.300 -0.325 0.000 1.082 306 I CB 2.706 40.516 38.000 -0.316 0.000 1.264 306 I HN -0.302 nan 8.210 nan 0.000 0.429 307 V N 5.815 125.516 119.914 -0.354 0.000 2.487 307 V HA 0.386 4.505 4.120 -0.001 0.000 0.298 307 V C -1.016 174.909 176.094 -0.280 0.000 1.028 307 V CA -0.713 61.504 62.300 -0.139 0.000 0.860 307 V CB 1.598 33.415 31.823 -0.011 0.000 0.991 307 V HN 0.425 nan 8.190 nan 0.000 0.427 308 Y N 2.148 122.404 120.300 -0.072 0.000 2.361 308 Y HA 0.775 5.325 4.550 -0.001 0.000 0.332 308 Y C 0.806 176.564 175.900 -0.236 0.000 1.101 308 Y CA 0.071 58.071 58.100 -0.167 0.000 1.137 308 Y CB 2.267 40.651 38.460 -0.126 0.000 1.207 308 Y HN 0.772 nan 8.280 nan 0.000 0.463 309 G N 0.479 109.054 108.800 -0.374 0.000 2.694 309 G HA2 0.584 4.544 3.960 -0.001 0.000 0.290 309 G HA3 0.584 4.544 3.960 -0.001 0.000 0.290 309 G C -1.545 173.007 174.900 -0.580 0.000 1.386 309 G CA -0.848 43.711 45.100 -0.902 0.000 0.872 309 G HN 0.380 nan 8.290 nan 0.000 0.475 310 T N 0.521 114.807 114.554 -0.447 0.000 2.841 310 T HA 0.583 4.933 4.350 -0.001 0.000 0.283 310 T C -0.297 174.221 174.700 -0.303 0.000 1.000 310 T CA -0.147 61.761 62.100 -0.320 0.000 0.977 310 T CB 1.275 70.013 68.868 -0.217 0.000 0.979 310 T HN 0.728 nan 8.240 nan 0.000 0.446 311 I N -0.524 119.837 120.570 -0.348 0.000 3.170 311 I HA 0.776 4.946 4.170 -0.001 0.000 0.312 311 I C -1.555 174.208 176.117 -0.589 0.000 1.085 311 I CA -1.855 59.318 61.300 -0.212 0.000 0.999 311 I CB 0.851 38.868 38.000 0.027 0.000 1.233 311 I HN 0.501 nan 8.210 nan 0.000 0.467 312 Y N 1.820 122.089 120.300 -0.050 0.000 2.373 312 Y HA 0.635 5.185 4.550 -0.001 0.000 0.336 312 Y C -0.595 175.178 175.900 -0.212 0.000 0.979 312 Y CA -0.779 57.255 58.100 -0.111 0.000 1.080 312 Y CB 1.748 40.172 38.460 -0.061 0.000 1.190 312 Y HN 0.401 nan 8.280 nan 0.000 0.446 313 L N 3.176 124.237 121.223 -0.271 0.000 2.410 313 L HA 0.308 4.647 4.340 -0.001 0.000 0.273 313 L C 1.250 177.964 176.870 -0.259 0.000 1.152 313 L CA 0.319 54.903 54.840 -0.427 0.000 0.855 313 L CB 0.340 41.962 42.059 -0.729 0.000 1.129 313 L HN 1.077 nan 8.230 nan 0.000 0.463 314 G N 2.270 110.940 108.800 -0.217 0.000 2.180 314 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.263 314 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.263 314 G C 0.970 175.824 174.900 -0.077 0.000 0.989 314 G CA 0.573 45.589 45.100 -0.140 0.000 0.692 314 G HN 1.436 nan 8.290 nan 0.000 0.526 315 G N -1.276 107.500 108.800 -0.040 0.000 2.155 315 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 315 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 315 G C 0.347 175.234 174.900 -0.021 0.000 0.983 315 G CA 1.242 46.339 45.100 -0.004 0.000 0.676 315 G HN 1.014 nan 8.290 nan 0.000 0.528 316 K N 0.594 120.985 120.400 -0.015 0.000 2.205 316 K HA 0.341 4.661 4.320 -0.001 0.000 0.279 316 K C -1.292 175.315 176.600 0.012 0.000 1.027 316 K CA -1.473 54.801 56.287 -0.022 0.000 0.932 316 K CB 1.903 34.382 32.500 -0.035 0.000 1.032 316 K HN -0.006 nan 8.250 nan 0.000 0.466 317 P HA -0.143 nan 4.420 nan 0.000 0.226 317 P C 0.086 177.434 177.300 0.080 0.000 1.153 317 P CA 1.148 64.151 63.100 -0.162 0.000 0.777 317 P CB 0.172 31.761 31.700 -0.184 0.000 0.794 318 D N -0.972 119.491 120.400 0.104 0.000 2.358 318 D HA -0.014 4.625 4.640 -0.001 0.000 0.224 318 D C 0.404 176.836 176.300 0.220 0.000 1.123 318 D CA 0.001 54.094 54.000 0.155 0.000 0.833 318 D CB -0.472 40.388 40.800 0.099 0.000 0.946 318 D HN 0.194 nan 8.370 nan 0.000 0.505 319 Q N 1.326 121.260 119.800 0.223 0.000 2.831 319 Q HA 0.249 4.589 4.340 -0.001 0.000 0.366 319 Q C -2.510 173.523 176.000 0.055 0.000 0.899 319 Q CA -1.638 54.228 55.803 0.104 0.000 0.987 319 Q CB 1.815 30.389 28.738 -0.272 0.000 1.382 319 Q HN 0.248 nan 8.270 nan 0.000 0.403 320 P HA 0.218 nan 4.420 nan 0.000 0.272 320 P C -0.858 176.405 177.300 -0.061 0.000 1.223 320 P CA 0.067 62.998 63.100 -0.282 0.000 0.784 320 P CB 1.395 33.005 31.700 -0.150 0.000 0.923 321 A N 2.403 125.124 122.820 -0.164 0.000 2.515 321 A HA 0.522 4.842 4.320 -0.001 0.000 0.298 321 A C -0.886 176.702 177.584 0.006 0.000 1.059 321 A CA -0.700 51.397 52.037 0.099 0.000 0.698 321 A CB 1.368 20.492 19.000 0.206 0.000 1.289 321 A HN 0.278 nan 8.150 nan 0.000 0.404 322 V N 2.620 122.577 119.914 0.071 0.000 2.498 322 V HA 0.343 4.463 4.120 -0.001 0.000 0.279 322 V C 0.099 176.130 176.094 -0.105 0.000 1.048 322 V CA -0.117 62.161 62.300 -0.035 0.000 0.967 322 V CB 1.245 33.074 31.823 0.010 0.000 0.988 322 V HN 0.724 nan 8.190 nan 0.000 0.473 323 I N 5.499 125.908 120.570 -0.268 0.000 2.330 323 I HA 0.470 4.640 4.170 -0.001 0.000 0.289 323 I C -0.080 175.783 176.117 -0.424 0.000 1.001 323 I CA -0.459 60.540 61.300 -0.502 0.000 1.193 323 I CB 0.672 38.339 38.000 -0.555 0.000 1.345 323 I HN 0.628 nan 8.210 nan 0.000 0.461 324 K N 6.073 126.199 120.400 -0.457 0.000 2.265 324 K HA 0.466 4.786 4.320 -0.001 0.000 0.267 324 K C -1.152 175.096 176.600 -0.587 0.000 0.994 324 K CA -0.390 55.541 56.287 -0.595 0.000 0.860 324 K CB 1.339 33.489 32.500 -0.582 0.000 1.099 324 K HN 0.588 nan 8.250 nan 0.000 0.448 325 T N 2.862 117.009 114.554 -0.677 0.000 2.779 325 T HA 0.318 4.667 4.350 -0.001 0.000 0.280 325 T C -0.871 173.215 174.700 -1.023 0.000 0.987 325 T CA -0.461 61.152 62.100 -0.812 0.000 0.966 325 T CB 1.577 69.901 68.868 -0.907 0.000 0.933 325 T HN 0.509 nan 8.240 nan 0.000 0.442 326 T N 3.392 117.348 114.554 -0.997 0.000 2.841 326 T HA 0.616 4.966 4.350 -0.001 0.000 0.283 326 T C -0.919 173.226 174.700 -0.925 0.000 1.000 326 T CA -0.539 61.029 62.100 -0.887 0.000 0.977 326 T CB 0.572 69.134 68.868 -0.510 0.000 0.979 326 T HN 0.303 nan 8.240 nan 0.000 0.446 327 F N 1.945 121.670 119.950 -0.374 0.000 2.436 327 F HA 0.422 4.949 4.527 -0.000 0.000 0.340 327 F C 1.299 177.022 175.800 -0.127 0.000 1.113 327 F CA -1.310 56.488 58.000 -0.337 0.000 1.022 327 F CB 0.416 39.039 39.000 -0.629 0.000 1.128 327 F HN 0.713 nan 8.300 nan 0.000 0.466 328 N N 1.258 120.040 118.700 0.137 0.000 2.747 328 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 328 N C 0.453 176.001 175.510 0.064 0.000 1.107 328 N CA 0.210 53.346 53.050 0.145 0.000 0.707 328 N CB -0.396 38.233 38.487 0.236 0.000 1.054 328 N HN 0.603 nan 8.380 nan 0.000 0.555 329 Q N -0.099 119.697 119.800 -0.006 0.000 2.282 329 Q HA 0.120 4.459 4.340 -0.001 0.000 0.206 329 Q C 0.062 176.037 176.000 -0.041 0.000 0.878 329 Q CA 0.586 56.370 55.803 -0.032 0.000 0.944 329 Q CB 0.591 29.285 28.738 -0.073 0.000 1.100 329 Q HN 0.414 nan 8.270 nan 0.000 0.509 330 E N 1.558 121.737 120.200 -0.036 0.000 2.283 330 E HA 0.225 4.575 4.350 -0.001 0.000 0.267 330 E C 0.318 176.904 176.600 -0.023 0.000 1.045 330 E CA -0.079 56.297 56.400 -0.040 0.000 0.884 330 E CB 1.274 30.944 29.700 -0.050 0.000 1.106 330 E HN 0.094 nan 8.360 nan 0.000 0.408 331 T N -3.108 111.431 114.554 -0.026 0.000 2.897 331 T HA 0.538 4.887 4.350 -0.001 0.000 0.278 331 T C 0.977 175.666 174.700 -0.018 0.000 0.981 331 T CA -0.172 61.916 62.100 -0.020 0.000 0.973 331 T CB 1.232 70.088 68.868 -0.020 0.000 1.092 331 T HN 0.619 nan 8.240 nan 0.000 0.543 332 G N -0.447 108.345 108.800 -0.013 0.000 2.147 332 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.244 332 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.244 332 G C 0.332 175.231 174.900 -0.002 0.000 1.005 332 G CA 0.266 45.360 45.100 -0.010 0.000 0.713 332 G HN 1.972 nan 8.290 nan 0.000 0.515 333 C N -3.734 115.567 119.300 0.002 0.000 3.306 333 C HA 0.829 5.288 4.460 -0.001 0.000 0.335 333 C C 0.896 175.885 174.990 -0.002 0.000 1.382 333 C CA -0.312 58.722 59.018 0.026 0.000 1.254 333 C CB 1.658 29.425 27.740 0.046 0.000 1.555 333 C HN 0.071 nan 8.230 nan 0.000 0.463 334 E N -0.355 119.842 120.200 -0.005 0.000 2.190 334 E HA 0.187 4.536 4.350 -0.001 0.000 0.191 334 E C -0.570 175.776 176.600 -0.424 0.000 0.978 334 E CA 1.304 57.568 56.400 -0.226 0.000 0.839 334 E CB 0.151 29.677 29.700 -0.291 0.000 0.787 334 E HN 0.756 nan 8.360 nan 0.000 0.473 335 Y N -0.827 119.591 120.300 0.196 0.000 2.588 335 Y HA 0.355 4.905 4.550 -0.001 0.000 0.343 335 Y C -0.126 175.952 175.900 0.297 0.000 1.065 335 Y CA -1.044 57.194 58.100 0.230 0.000 1.038 335 Y CB 2.089 40.696 38.460 0.246 0.000 1.297 335 Y HN -0.221 nan 8.280 nan 0.000 0.467 336 S N 0.941 116.889 115.700 0.413 0.000 2.550 336 S HA 0.828 5.297 4.470 -0.001 0.000 0.270 336 S C -1.658 173.045 174.600 0.173 0.000 1.145 336 S CA -0.776 57.577 58.200 0.254 0.000 0.852 336 S CB 1.511 64.742 63.200 0.052 0.000 1.119 336 S HN 0.547 nan 8.310 nan 0.000 0.465 337 I N 2.277 122.882 120.570 0.058 0.000 2.447 337 I HA 0.504 4.674 4.170 -0.001 0.000 0.287 337 I C -0.430 175.403 176.117 -0.474 0.000 1.023 337 I CA -0.430 60.762 61.300 -0.181 0.000 1.083 337 I CB 2.407 40.368 38.000 -0.064 0.000 1.245 337 I HN 0.936 nan 8.210 nan 0.000 0.434 338 T N 2.389 116.559 114.554 -0.640 0.000 2.841 338 T HA 0.650 5.000 4.350 -0.001 0.000 0.283 338 T C -0.827 173.414 174.700 -0.765 0.000 1.000 338 T CA -0.589 61.160 62.100 -0.585 0.000 0.977 338 T CB 1.172 69.833 68.868 -0.345 0.000 0.979 338 T HN 0.120 nan 8.240 nan 0.000 0.446 339 F N 2.507 122.338 119.950 -0.200 0.000 2.388 339 F HA 0.507 5.034 4.527 -0.001 0.000 0.358 339 F C 0.473 176.064 175.800 -0.348 0.000 1.122 339 F CA -1.163 56.639 58.000 -0.330 0.000 1.056 339 F CB 1.287 40.173 39.000 -0.189 0.000 1.155 339 F HN 0.658 nan 8.300 nan 0.000 0.461 340 N N 2.982 121.481 118.700 -0.335 0.000 2.424 340 N HA 0.484 5.224 4.740 -0.001 0.000 0.271 340 N C -1.572 173.647 175.510 -0.486 0.000 0.985 340 N CA -0.306 52.559 53.050 -0.308 0.000 0.921 340 N CB 0.604 38.937 38.487 -0.258 0.000 1.149 340 N HN 0.259 nan 8.380 nan 0.000 0.492 341 F N 2.021 121.699 119.950 -0.453 0.000 2.415 341 F HA 0.492 5.019 4.527 -0.001 0.000 0.348 341 F C 0.630 176.276 175.800 -0.256 0.000 1.119 341 F CA -0.368 57.392 58.000 -0.399 0.000 1.069 341 F CB 1.512 40.027 39.000 -0.807 0.000 1.124 341 F HN 0.466 nan 8.300 nan 0.000 0.472 342 S N 2.426 118.231 115.700 0.175 0.000 2.607 342 S HA 0.839 5.308 4.470 -0.001 0.000 0.273 342 S C -1.663 173.169 174.600 0.386 0.000 1.148 342 S CA -0.936 57.312 58.200 0.080 0.000 0.833 342 S CB 1.740 64.876 63.200 -0.108 0.000 1.130 342 S HN 0.726 nan 8.310 nan 0.000 0.470 343 W N -0.113 121.249 121.300 0.103 0.000 3.167 343 W HA 0.712 5.371 4.660 -0.001 0.000 0.324 343 W C 0.218 176.746 176.519 0.014 0.000 1.230 343 W CA -0.353 57.052 57.345 0.100 0.000 1.184 343 W CB 0.918 30.540 29.460 0.269 0.000 1.414 343 W HN 0.750 nan 8.180 nan 0.000 0.551 344 S N -0.541 115.233 115.700 0.123 0.000 2.506 344 S HA 0.261 4.731 4.470 -0.001 0.000 0.219 344 S C 0.331 174.907 174.600 -0.040 0.000 1.031 344 S CA -0.310 57.882 58.200 -0.013 0.000 0.911 344 S CB -0.076 63.109 63.200 -0.025 0.000 0.812 344 S HN 0.438 nan 8.310 nan 0.000 0.497 345 K N 1.955 122.295 120.400 -0.100 0.000 2.168 345 K HA 0.329 4.648 4.320 -0.001 0.000 0.258 345 K C -0.657 175.738 176.600 -0.341 0.000 1.010 345 K CA 0.011 56.111 56.287 -0.311 0.000 0.929 345 K CB 0.381 32.535 32.500 -0.577 0.000 0.998 345 K HN 0.007 nan 8.250 nan 0.000 0.479 346 T N 2.908 117.320 114.554 -0.236 0.000 2.782 346 T HA 0.176 4.525 4.350 -0.001 0.000 0.298 346 T C -0.791 173.861 174.700 -0.081 0.000 0.944 346 T CA -0.214 61.837 62.100 -0.081 0.000 1.001 346 T CB -0.311 68.547 68.868 -0.016 0.000 0.932 346 T HN 0.200 nan 8.240 nan 0.000 0.524 347 Y N 1.911 122.308 120.300 0.161 0.000 2.310 347 Y HA 0.407 4.956 4.550 -0.001 0.000 0.326 347 Y C 0.825 176.759 175.900 0.057 0.000 1.151 347 Y CA -1.528 56.608 58.100 0.061 0.000 1.195 347 Y CB 0.957 39.395 38.460 -0.037 0.000 1.210 347 Y HN 0.524 nan 8.280 nan 0.000 0.483 348 E N 3.288 123.614 120.200 0.210 0.000 2.186 348 E HA 0.268 4.617 4.350 -0.001 0.000 0.255 348 E C -0.976 175.660 176.600 0.060 0.000 0.881 348 E CA -0.431 56.037 56.400 0.114 0.000 0.752 348 E CB 0.091 29.842 29.700 0.084 0.000 1.176 348 E HN 0.677 nan 8.360 nan 0.000 0.421 349 N N 1.967 120.689 118.700 0.037 0.000 2.746 349 N HA -0.135 4.605 4.740 -0.001 0.000 0.250 349 N C -1.393 174.078 175.510 -0.065 0.000 1.055 349 N CA 0.655 53.696 53.050 -0.015 0.000 0.699 349 N CB -1.131 37.348 38.487 -0.012 0.000 0.919 349 N HN 0.182 nan 8.380 nan 0.000 0.548 350 V N 0.383 120.239 119.914 -0.097 0.000 2.384 350 V HA 0.209 4.328 4.120 -0.001 0.000 0.287 350 V C 0.746 176.699 176.094 -0.236 0.000 1.020 350 V CA -0.830 61.347 62.300 -0.205 0.000 0.850 350 V CB 2.042 33.654 31.823 -0.352 0.000 0.987 350 V HN 0.244 nan 8.190 nan 0.000 0.436 351 E N 3.703 123.753 120.200 -0.250 0.000 2.324 351 E HA 0.084 4.434 4.350 -0.001 0.000 0.271 351 E C -0.840 175.621 176.600 -0.232 0.000 1.028 351 E CA -0.375 55.862 56.400 -0.272 0.000 0.890 351 E CB 0.528 30.080 29.700 -0.247 0.000 1.004 351 E HN 0.563 nan 8.360 nan 0.000 0.431 352 F N 5.163 124.968 119.950 -0.241 0.000 2.619 352 F HA 0.117 4.644 4.527 -0.001 0.000 0.350 352 F C -0.493 175.227 175.800 -0.135 0.000 1.259 352 F CA -0.214 57.667 58.000 -0.199 0.000 1.204 352 F CB 0.062 38.976 39.000 -0.144 0.000 1.556 352 F HN 0.400 nan 8.300 nan 0.000 0.650 353 E N 1.590 121.668 120.200 -0.203 0.000 2.308 353 E HA 0.513 4.862 4.350 -0.001 0.000 0.275 353 E C -0.809 175.683 176.600 -0.180 0.000 0.890 353 E CA -0.996 55.356 56.400 -0.079 0.000 0.754 353 E CB 1.482 31.163 29.700 -0.031 0.000 1.207 353 E HN 0.210 nan 8.360 nan 0.000 0.426 354 T N -0.516 113.983 114.554 -0.091 0.000 2.942 354 T HA 0.698 5.048 4.350 -0.001 0.000 0.289 354 T C 0.452 175.165 174.700 0.021 0.000 1.044 354 T CA -0.283 61.773 62.100 -0.074 0.000 1.023 354 T CB 1.232 70.101 68.868 0.000 0.000 1.123 354 T HN 0.708 nan 8.240 nan 0.000 0.512 355 T N 0.185 114.776 114.554 0.063 0.000 2.698 355 T HA 0.483 4.832 4.350 -0.001 0.000 0.295 355 T C 0.307 175.105 174.700 0.164 0.000 1.007 355 T CA -0.723 61.450 62.100 0.121 0.000 0.980 355 T CB 0.171 69.150 68.868 0.185 0.000 1.036 355 T HN 0.653 nan 8.240 nan 0.000 0.526 356 S N 0.279 116.088 115.700 0.181 0.000 2.565 356 S HA 0.669 5.138 4.470 -0.001 0.000 0.290 356 S C -1.168 173.625 174.600 0.321 0.000 1.150 356 S CA -0.649 57.682 58.200 0.217 0.000 1.058 356 S CB 0.642 63.936 63.200 0.156 0.000 1.032 356 S HN 0.621 nan 8.310 nan 0.000 0.510 357 F N 1.460 121.511 119.950 0.168 0.000 2.540 357 F HA 0.577 5.104 4.527 -0.001 0.000 0.317 357 F C -0.358 175.598 175.800 0.261 0.000 1.104 357 F CA -0.381 57.744 58.000 0.209 0.000 0.913 357 F CB 1.625 40.752 39.000 0.212 0.000 1.170 357 F HN 0.440 nan 8.300 nan 0.000 0.450 358 T N 6.762 120.977 114.554 -0.565 0.000 2.855 358 T HA 0.733 5.083 4.350 -0.001 0.000 0.281 358 T C -1.143 173.149 174.700 -0.681 0.000 1.007 358 T CA -0.177 61.645 62.100 -0.464 0.000 1.009 358 T CB 1.162 69.896 68.868 -0.223 0.000 0.983 358 T HN 0.490 nan 8.240 nan 0.000 0.455 359 F N -0.717 118.996 119.950 -0.394 0.000 2.789 359 F HA 0.862 5.389 4.527 -0.001 0.000 0.319 359 F C -0.542 175.274 175.800 0.026 0.000 1.168 359 F CA -1.308 56.592 58.000 -0.166 0.000 0.934 359 F CB 0.949 39.964 39.000 0.025 0.000 1.375 359 F HN 0.581 nan 8.300 nan 0.000 0.480 360 S N -0.268 115.591 115.700 0.265 0.000 2.651 360 S HA 0.891 5.361 4.470 -0.001 0.000 0.279 360 S C -1.728 173.071 174.600 0.332 0.000 1.148 360 S CA -0.586 57.659 58.200 0.075 0.000 0.837 360 S CB 2.259 65.441 63.200 -0.030 0.000 1.138 360 S HN 1.563 nan 8.310 nan 0.000 0.478 361 Y N -1.405 118.921 120.300 0.043 0.000 2.597 361 Y HA 0.742 5.292 4.550 -0.001 0.000 0.340 361 Y C -1.166 174.724 175.900 -0.017 0.000 1.097 361 Y CA -1.642 56.431 58.100 -0.044 0.000 1.037 361 Y CB 0.505 38.585 38.460 -0.633 0.000 1.305 361 Y HN 0.688 nan 8.280 nan 0.000 0.463 362 I N 2.994 123.731 120.570 0.279 0.000 2.496 362 I HA 0.462 4.632 4.170 -0.001 0.000 0.285 362 I C 0.532 176.713 176.117 0.107 0.000 1.080 362 I CA -0.307 61.038 61.300 0.074 0.000 1.404 362 I CB 0.898 38.875 38.000 -0.039 0.000 1.403 362 I HN 0.841 nan 8.210 nan 0.000 0.539 363 A N 4.961 127.748 122.820 -0.055 0.000 2.322 363 A HA 0.196 4.516 4.320 -0.001 0.000 0.269 363 A C 0.855 178.423 177.584 -0.028 0.000 1.094 363 A CA -0.394 51.606 52.037 -0.062 0.000 0.807 363 A CB 0.963 19.844 19.000 -0.199 0.000 1.047 363 A HN 0.761 nan 8.150 nan 0.000 0.487 364 Q N 0.620 120.410 119.800 -0.016 0.000 2.046 364 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 364 Q C 0.363 176.358 176.000 -0.008 0.000 0.975 364 Q CA 2.203 58.014 55.803 0.013 0.000 0.836 364 Q CB 0.046 28.780 28.738 -0.007 0.000 0.896 364 Q HN 0.834 nan 8.270 nan 0.000 0.428 365 E N 0.000 120.173 120.200 -0.045 0.000 2.725 365 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 365 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440