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 1uxe_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 0.000 174.671 174.700 -0.049 0.000 1.109 183 T CA 0.000 61.871 62.100 -0.382 0.000 1.349 183 T CB 0.000 68.668 68.868 -0.334 0.000 0.612 184 R N 1.187 121.730 120.500 0.070 0.000 2.404 184 R HA 0.463 4.802 4.340 -0.001 0.000 0.237 184 R C -0.481 175.997 176.300 0.296 0.000 0.907 184 R CA 0.452 56.658 56.100 0.177 0.000 1.063 184 R CB 0.761 31.067 30.300 0.010 0.000 1.134 184 R HN 0.282 nan 8.270 nan 0.000 0.529 185 T N 0.944 115.583 114.554 0.142 0.000 2.890 185 T HA 0.406 4.756 4.350 -0.001 0.000 0.295 185 T C -1.199 173.276 174.700 -0.375 0.000 0.993 185 T CA -0.522 61.541 62.100 -0.062 0.000 0.979 185 T CB 1.471 70.188 68.868 -0.251 0.000 0.967 185 T HN 0.033 nan 8.240 nan 0.000 0.441 186 L N 5.021 125.857 121.223 -0.645 0.000 2.307 186 L HA 0.781 5.121 4.340 -0.001 0.000 0.282 186 L C -0.671 175.870 176.870 -0.549 0.000 1.051 186 L CA -0.584 53.625 54.840 -1.052 0.000 0.804 186 L CB 0.937 42.112 42.059 -1.474 0.000 1.197 186 L HN 0.709 nan 8.230 nan 0.000 0.431 187 W N 1.874 122.722 121.300 -0.754 0.000 2.959 187 W HA 0.337 4.997 4.660 -0.000 0.000 0.358 187 W C -0.038 176.469 176.519 -0.021 0.000 1.228 187 W CA -0.729 56.465 57.345 -0.250 0.000 1.183 187 W CB 0.485 29.905 29.460 -0.067 0.000 1.467 187 W HN 0.426 nan 8.180 nan 0.000 0.578 188 T N -1.680 113.033 114.554 0.264 0.000 3.081 188 T HA 0.309 4.659 4.350 -0.001 0.000 0.250 188 T C 0.377 174.879 174.700 -0.329 0.000 1.100 188 T CA 0.901 63.075 62.100 0.123 0.000 1.038 188 T CB -0.328 68.643 68.868 0.171 0.000 0.962 188 T HN 0.911 nan 8.240 nan 0.000 0.516 189 T N 3.078 116.937 114.554 -1.159 0.000 0.544 189 T HA -0.044 4.306 4.350 -0.001 0.000 0.774 189 T C -2.850 171.415 174.700 -0.725 0.000 0.992 189 T CA -0.011 61.374 62.100 -1.191 0.000 4.075 189 T CB 0.053 68.655 68.868 -0.444 0.000 2.302 189 T HN 0.222 nan 8.240 nan 0.000 0.398 190 P HA 0.208 nan 4.420 nan 0.000 0.249 190 P C -0.053 177.142 177.300 -0.176 0.000 1.583 190 P CA -0.068 62.835 63.100 -0.329 0.000 0.988 190 P CB -0.256 31.288 31.700 -0.260 0.000 1.530 191 D N -0.564 119.740 120.400 -0.160 0.000 2.478 191 D HA 0.095 4.735 4.640 -0.001 0.000 0.274 191 D C 1.086 177.336 176.300 -0.083 0.000 1.234 191 D CA -0.187 53.756 54.000 -0.094 0.000 1.069 191 D CB -0.482 40.274 40.800 -0.073 0.000 1.113 191 D HN -0.111 nan 8.370 nan 0.000 0.571 192 T N -4.013 110.502 114.554 -0.065 0.000 3.092 192 T HA 0.213 4.563 4.350 -0.001 0.000 0.258 192 T C 0.309 174.960 174.700 -0.081 0.000 1.031 192 T CA -0.620 61.441 62.100 -0.065 0.000 0.925 192 T CB -0.585 68.255 68.868 -0.045 0.000 1.036 192 T HN 0.200 nan 8.240 nan 0.000 0.544 193 S N 4.303 119.948 115.700 -0.092 0.000 2.515 193 S HA 0.254 4.724 4.470 -0.001 0.000 0.285 193 S C -2.293 172.190 174.600 -0.194 0.000 1.265 193 S CA -0.692 57.439 58.200 -0.115 0.000 1.079 193 S CB 0.264 63.413 63.200 -0.086 0.000 0.877 193 S HN 0.338 nan 8.310 nan 0.000 0.493 194 P HA 0.024 nan 4.420 nan 0.000 0.263 194 P C 0.220 177.273 177.300 -0.411 0.000 1.175 194 P CA 0.263 63.232 63.100 -0.218 0.000 0.761 194 P CB 0.289 31.896 31.700 -0.155 0.000 0.794 195 N N 0.674 119.120 118.700 -0.423 0.000 2.081 195 N HA 0.093 4.833 4.740 -0.001 0.000 0.230 195 N C -0.998 174.375 175.510 -0.229 0.000 1.351 195 N CA -0.100 52.542 53.050 -0.681 0.000 0.840 195 N CB -0.274 37.788 38.487 -0.708 0.000 1.189 195 N HN 0.308 nan 8.380 nan 0.000 0.503 196 C N 0.364 119.577 119.300 -0.144 0.000 2.797 196 C HA 0.776 5.236 4.460 -0.001 0.000 0.306 196 C C -1.038 173.919 174.990 -0.055 0.000 1.207 196 C CA -0.054 58.929 59.018 -0.060 0.000 1.507 196 C CB 1.092 28.806 27.740 -0.043 0.000 2.028 196 C HN 0.367 nan 8.230 nan 0.000 0.475 197 T N 5.770 120.307 114.554 -0.029 0.000 2.809 197 T HA 0.430 4.779 4.350 -0.001 0.000 0.296 197 T C 0.761 175.443 174.700 -0.029 0.000 1.015 197 T CA -0.132 61.950 62.100 -0.030 0.000 0.954 197 T CB 0.921 69.782 68.868 -0.011 0.000 0.950 197 T HN 0.588 nan 8.240 nan 0.000 0.450 198 I N 1.501 122.038 120.570 -0.055 0.000 2.726 198 I HA 0.231 4.401 4.170 -0.001 0.000 0.243 198 I C 2.281 178.404 176.117 0.010 0.000 1.082 198 I CA 0.325 61.589 61.300 -0.059 0.000 1.447 198 I CB -0.041 37.822 38.000 -0.229 0.000 1.250 198 I HN 0.646 nan 8.210 nan 0.000 0.453 199 A N -0.404 122.433 122.820 0.029 0.000 2.192 199 A HA 0.228 4.548 4.320 -0.001 0.000 0.208 199 A C 0.608 178.189 177.584 -0.006 0.000 1.220 199 A CA 0.087 52.149 52.037 0.043 0.000 0.900 199 A CB 0.162 19.185 19.000 0.039 0.000 0.937 199 A HN 0.503 nan 8.150 nan 0.000 0.487 200 Q N -0.584 119.202 119.800 -0.023 0.000 2.462 200 Q HA 0.440 4.779 4.340 -0.001 0.000 0.285 200 Q C -1.741 174.239 176.000 -0.032 0.000 1.035 200 Q CA -0.849 54.937 55.803 -0.029 0.000 0.799 200 Q CB 0.694 29.407 28.738 -0.041 0.000 1.452 200 Q HN 0.014 nan 8.270 nan 0.000 0.404 201 D N 1.459 121.844 120.400 -0.026 0.000 2.586 201 D HA -0.045 4.595 4.640 -0.001 0.000 0.234 201 D C -0.435 175.844 176.300 -0.035 0.000 1.132 201 D CA 1.061 55.048 54.000 -0.021 0.000 0.860 201 D CB 0.400 41.193 40.800 -0.011 0.000 1.159 201 D HN 0.581 nan 8.370 nan 0.000 0.490 202 K N 2.229 122.606 120.400 -0.037 0.000 3.156 202 K HA -0.224 4.096 4.320 -0.001 0.000 0.266 202 K C -0.150 176.400 176.600 -0.083 0.000 0.966 202 K CA 0.840 57.089 56.287 -0.063 0.000 0.719 202 K CB -0.867 31.600 32.500 -0.054 0.000 1.333 202 K HN 0.624 nan 8.250 nan 0.000 0.468 203 D N -0.793 119.558 120.400 -0.083 0.000 2.340 203 D HA -0.026 4.614 4.640 -0.001 0.000 0.220 203 D C 0.352 176.587 176.300 -0.108 0.000 1.039 203 D CA 0.525 54.467 54.000 -0.098 0.000 0.866 203 D CB 0.256 41.004 40.800 -0.087 0.000 0.913 203 D HN 0.270 nan 8.370 nan 0.000 0.523 204 S N -1.741 113.894 115.700 -0.109 0.000 2.625 204 S HA 0.575 5.045 4.470 -0.001 0.000 0.271 204 S C -1.142 173.392 174.600 -0.109 0.000 1.161 204 S CA -1.231 56.906 58.200 -0.105 0.000 0.820 204 S CB 2.196 65.323 63.200 -0.122 0.000 1.137 204 S HN 0.005 nan 8.310 nan 0.000 0.470 205 K N 1.139 121.485 120.400 -0.089 0.000 2.449 205 K HA 0.609 4.929 4.320 -0.001 0.000 0.257 205 K C -1.532 175.036 176.600 -0.054 0.000 0.989 205 K CA -0.828 55.403 56.287 -0.094 0.000 0.916 205 K CB 0.790 33.237 32.500 -0.089 0.000 1.136 205 K HN 0.684 nan 8.250 nan 0.000 0.439 206 L N 3.900 125.101 121.223 -0.037 0.000 2.265 206 L HA 0.487 4.827 4.340 -0.001 0.000 0.288 206 L C -0.883 176.000 176.870 0.022 0.000 1.058 206 L CA 0.486 55.329 54.840 0.005 0.000 0.809 206 L CB 1.251 43.332 42.059 0.037 0.000 1.179 206 L HN 0.688 nan 8.230 nan 0.000 0.429 207 T N 6.838 121.410 114.554 0.030 0.000 2.743 207 T HA 0.577 4.927 4.350 -0.001 0.000 0.292 207 T C -0.879 173.888 174.700 0.112 0.000 0.972 207 T CA -0.174 61.954 62.100 0.046 0.000 0.967 207 T CB 0.742 69.621 68.868 0.018 0.000 0.926 207 T HN 0.474 nan 8.240 nan 0.000 0.459 208 L N 5.073 126.421 121.223 0.208 0.000 2.438 208 L HA 0.758 5.098 4.340 -0.001 0.000 0.270 208 L C -1.438 175.690 176.870 0.430 0.000 0.972 208 L CA -0.636 54.393 54.840 0.316 0.000 0.831 208 L CB 1.907 44.200 42.059 0.391 0.000 1.273 208 L HN 0.426 nan 8.230 nan 0.000 0.405 209 V N 6.104 126.235 119.914 0.362 0.000 2.531 209 V HA 0.540 4.660 4.120 -0.001 0.000 0.301 209 V C -0.508 175.743 176.094 0.261 0.000 1.034 209 V CA -0.523 61.989 62.300 0.352 0.000 0.865 209 V CB 1.752 33.764 31.823 0.315 0.000 0.995 209 V HN 0.609 nan 8.190 nan 0.000 0.424 210 L N 4.040 125.412 121.223 0.249 0.000 2.349 210 L HA 0.665 5.005 4.340 -0.001 0.000 0.278 210 L C -0.209 176.798 176.870 0.227 0.000 0.996 210 L CA -0.197 54.785 54.840 0.236 0.000 0.825 210 L CB 2.127 44.425 42.059 0.399 0.000 1.243 210 L HN 0.571 nan 8.230 nan 0.000 0.412 211 T N 2.209 116.832 114.554 0.115 0.000 2.812 211 T HA 0.247 4.597 4.350 -0.001 0.000 0.282 211 T C -0.334 174.323 174.700 -0.072 0.000 0.990 211 T CA -0.623 61.523 62.100 0.075 0.000 0.960 211 T CB 1.889 70.751 68.868 -0.010 0.000 0.948 211 T HN 0.373 nan 8.240 nan 0.000 0.438 212 K N 2.130 122.439 120.400 -0.152 0.000 2.285 212 K HA 0.346 4.665 4.320 -0.001 0.000 0.286 212 K C -0.714 175.736 176.600 -0.250 0.000 1.072 212 K CA -0.469 55.574 56.287 -0.406 0.000 0.913 212 K CB 0.097 32.163 32.500 -0.723 0.000 1.067 212 K HN 0.629 nan 8.250 nan 0.000 0.479 213 C N 5.136 124.294 119.300 -0.236 0.000 2.683 213 C HA 0.419 4.878 4.460 -0.001 0.000 0.371 213 C C 1.026 175.913 174.990 -0.171 0.000 1.330 213 C CA -0.183 58.733 59.018 -0.169 0.000 1.664 213 C CB -1.096 26.559 27.740 -0.142 0.000 2.051 213 C HN 1.217 nan 8.230 nan 0.000 0.544 214 G N 2.190 110.878 108.800 -0.187 0.000 2.574 214 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.301 214 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.301 214 G C 1.402 176.193 174.900 -0.182 0.000 1.166 214 G CA 0.678 45.679 45.100 -0.164 0.000 0.971 214 G HN 0.529 nan 8.290 nan 0.000 0.542 215 S N 0.797 116.412 115.700 -0.141 0.000 2.507 215 S HA 0.142 4.612 4.470 -0.001 0.000 0.235 215 S C 1.069 175.578 174.600 -0.151 0.000 0.988 215 S CA 2.102 60.224 58.200 -0.129 0.000 0.944 215 S CB -0.229 62.916 63.200 -0.092 0.000 0.762 215 S HN 0.540 nan 8.310 nan 0.000 0.526 216 Q N 0.280 119.970 119.800 -0.184 0.000 2.387 216 Q HA 0.490 4.829 4.340 -0.001 0.000 0.273 216 Q C -1.315 174.480 176.000 -0.341 0.000 1.089 216 Q CA -0.811 54.856 55.803 -0.226 0.000 0.824 216 Q CB 1.669 30.311 28.738 -0.160 0.000 1.367 216 Q HN 0.184 nan 8.270 nan 0.000 0.443 217 I N 2.466 122.715 120.570 -0.535 0.000 2.377 217 I HA 0.283 4.453 4.170 -0.001 0.000 0.293 217 I C -0.601 175.209 176.117 -0.513 0.000 0.987 217 I CA -0.708 60.219 61.300 -0.622 0.000 1.185 217 I CB 1.220 38.583 38.000 -1.062 0.000 1.341 217 I HN 0.477 nan 8.210 nan 0.000 0.455 218 L N 6.664 127.695 121.223 -0.319 0.000 2.275 218 L HA 0.775 5.114 4.340 -0.001 0.000 0.288 218 L C -0.140 176.575 176.870 -0.258 0.000 1.046 218 L CA 0.027 54.709 54.840 -0.264 0.000 0.805 218 L CB 1.155 43.114 42.059 -0.167 0.000 1.193 218 L HN 0.716 nan 8.230 nan 0.000 0.426 219 A N 4.887 127.457 122.820 -0.418 0.000 2.374 219 A HA 0.699 5.019 4.320 -0.001 0.000 0.317 219 A C -1.059 176.314 177.584 -0.351 0.000 1.094 219 A CA -0.721 51.057 52.037 -0.431 0.000 0.765 219 A CB 1.068 19.547 19.000 -0.868 0.000 1.268 219 A HN 0.753 nan 8.150 nan 0.000 0.438 220 N N 0.921 119.577 118.700 -0.073 0.000 2.336 220 N HA 0.549 5.289 4.740 -0.001 0.000 0.290 220 N C -2.219 173.385 175.510 0.158 0.000 1.058 220 N CA -0.130 52.945 53.050 0.041 0.000 0.865 220 N CB 2.184 40.703 38.487 0.053 0.000 1.581 220 N HN 0.661 nan 8.380 nan 0.000 0.480 221 V N 1.954 121.995 119.914 0.212 0.000 3.147 221 V HA 0.831 4.950 4.120 -0.001 0.000 0.306 221 V C -1.205 174.990 176.094 0.168 0.000 1.209 221 V CA -0.216 62.185 62.300 0.168 0.000 1.023 221 V CB 2.154 34.039 31.823 0.104 0.000 1.059 221 V HN 0.944 nan 8.190 nan 0.000 0.435 222 S N 4.832 120.601 115.700 0.116 0.000 2.588 222 S HA 0.853 5.323 4.470 -0.001 0.000 0.269 222 S C -1.773 172.880 174.600 0.088 0.000 1.157 222 S CA -0.713 57.564 58.200 0.128 0.000 0.824 222 S CB 1.710 64.971 63.200 0.101 0.000 1.126 222 S HN 1.587 nan 8.310 nan 0.000 0.464 223 L N 0.680 121.947 121.223 0.074 0.000 2.445 223 L HA 0.792 5.131 4.340 -0.001 0.000 0.262 223 L C -1.972 174.913 176.870 0.024 0.000 0.974 223 L CA -0.592 54.260 54.840 0.018 0.000 0.822 223 L CB 1.758 43.759 42.059 -0.097 0.000 1.339 223 L HN 0.913 nan 8.230 nan 0.000 0.409 224 I N 5.001 125.578 120.570 0.011 0.000 2.468 224 I HA 0.437 4.606 4.170 -0.001 0.000 0.285 224 I C -0.965 175.165 176.117 0.022 0.000 1.039 224 I CA -0.814 60.501 61.300 0.023 0.000 1.074 224 I CB 2.084 40.084 38.000 -0.001 0.000 1.228 224 I HN 0.237 nan 8.210 nan 0.000 0.436 225 V N 6.858 126.821 119.914 0.081 0.000 2.383 225 V HA 0.109 4.229 4.120 -0.001 0.000 0.275 225 V C 0.899 177.089 176.094 0.160 0.000 1.036 225 V CA -0.392 61.939 62.300 0.052 0.000 0.889 225 V CB 1.585 33.419 31.823 0.019 0.000 0.985 225 V HN 0.676 nan 8.190 nan 0.000 0.459 226 V N 2.080 121.989 119.914 -0.010 0.000 3.354 226 V HA 0.736 4.855 4.120 -0.001 0.000 0.258 226 V C 0.607 176.330 176.094 -0.619 0.000 1.159 226 V CA 0.983 63.172 62.300 -0.185 0.000 1.125 226 V CB -0.054 31.675 31.823 -0.156 0.000 0.774 226 V HN 0.998 nan 8.190 nan 0.000 0.464 227 A N -1.611 120.972 122.820 -0.395 0.000 2.540 227 A HA 0.770 5.089 4.320 -0.001 0.000 0.291 227 A C 0.276 177.795 177.584 -0.108 0.000 1.083 227 A CA 0.145 51.980 52.037 -0.337 0.000 0.650 227 A CB 0.390 19.246 19.000 -0.240 0.000 1.292 227 A HN 2.009 nan 8.150 nan 0.000 0.435 228 G N 0.047 108.799 108.800 -0.080 0.000 2.693 228 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.226 228 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.226 228 G C 0.834 175.683 174.900 -0.084 0.000 1.354 228 G CA 0.890 45.946 45.100 -0.073 0.000 0.873 228 G HN 1.539 nan 8.290 nan 0.000 0.562 229 K N -1.104 119.183 120.400 -0.188 0.000 2.127 229 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 229 K C 1.751 178.063 176.600 -0.481 0.000 1.047 229 K CA 2.509 58.579 56.287 -0.362 0.000 0.927 229 K CB -0.237 31.940 32.500 -0.539 0.000 0.716 229 K HN 0.536 nan 8.250 nan 0.000 0.450 230 Y N -1.361 118.875 120.300 -0.108 0.000 2.507 230 Y HA 0.069 4.619 4.550 -0.001 0.000 0.254 230 Y C 1.609 177.447 175.900 -0.103 0.000 1.171 230 Y CA -0.022 57.978 58.100 -0.168 0.000 1.238 230 Y CB 0.036 38.172 38.460 -0.540 0.000 1.148 230 Y HN 0.237 nan 8.280 nan 0.000 0.525 231 H N 0.356 119.399 119.070 -0.044 0.000 2.326 231 H HA 0.052 4.608 4.556 -0.001 0.000 0.301 231 H C 0.153 175.487 175.328 0.009 0.000 1.081 231 H CA 1.450 57.486 56.048 -0.021 0.000 1.334 231 H CB 0.261 29.996 29.762 -0.045 0.000 1.385 231 H HN -0.084 nan 8.280 nan 0.000 0.504 232 I N 2.147 122.629 120.570 -0.147 0.000 2.418 232 I HA 0.151 4.320 4.170 -0.001 0.000 0.287 232 I C -0.690 175.407 176.117 -0.034 0.000 1.008 232 I CA -0.945 60.253 61.300 -0.170 0.000 1.104 232 I CB 1.408 39.327 38.000 -0.134 0.000 1.264 232 I HN 0.131 nan 8.210 nan 0.000 0.438 233 I N 6.322 126.888 120.570 -0.007 0.000 2.325 233 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 233 I C 0.400 176.585 176.117 0.114 0.000 1.019 233 I CA -0.168 61.191 61.300 0.100 0.000 1.302 233 I CB 0.461 38.512 38.000 0.085 0.000 1.401 233 I HN 0.480 nan 8.210 nan 0.000 0.485 234 N N 5.823 124.606 118.700 0.139 0.000 2.617 234 N HA 0.225 4.965 4.740 -0.001 0.000 0.263 234 N C 0.059 175.657 175.510 0.147 0.000 1.074 234 N CA -0.215 52.909 53.050 0.123 0.000 0.841 234 N CB 0.597 39.126 38.487 0.070 0.000 1.221 234 N HN 0.450 nan 8.380 nan 0.000 0.529 235 N N 1.498 120.310 118.700 0.186 0.000 2.461 235 N HA -0.028 4.712 4.740 -0.001 0.000 0.188 235 N C 1.444 177.014 175.510 0.099 0.000 1.134 235 N CA 0.263 53.413 53.050 0.168 0.000 0.878 235 N CB 0.685 39.298 38.487 0.211 0.000 0.972 235 N HN 0.523 nan 8.380 nan 0.000 0.456 236 K N 0.289 120.738 120.400 0.082 0.000 2.067 236 K HA 0.037 4.356 4.320 -0.001 0.000 0.203 236 K C 1.533 178.160 176.600 0.046 0.000 1.048 236 K CA 1.093 57.413 56.287 0.054 0.000 0.954 236 K CB 0.110 32.638 32.500 0.046 0.000 0.737 236 K HN -0.053 nan 8.250 nan 0.000 0.444 237 T N 1.303 115.886 114.554 0.048 0.000 2.777 237 T HA -0.012 4.338 4.350 -0.001 0.000 0.266 237 T C 0.367 175.090 174.700 0.037 0.000 1.040 237 T CA 0.955 63.076 62.100 0.036 0.000 1.141 237 T CB -0.080 68.807 68.868 0.032 0.000 0.868 237 T HN 0.240 nan 8.240 nan 0.000 0.444 238 N N 1.502 120.235 118.700 0.055 0.000 2.746 238 N HA 0.218 4.957 4.740 -0.001 0.000 0.250 238 N C -2.519 173.033 175.510 0.070 0.000 1.146 238 N CA -1.189 51.892 53.050 0.052 0.000 0.828 238 N CB 2.010 40.529 38.487 0.052 0.000 1.158 238 N HN 0.142 nan 8.380 nan 0.000 0.519 239 P HA -0.071 nan 4.420 nan 0.000 0.221 239 P C 0.725 178.043 177.300 0.031 0.000 1.145 239 P CA 1.219 64.345 63.100 0.044 0.000 0.795 239 P CB 0.440 32.154 31.700 0.023 0.000 0.775 240 K N -0.924 119.491 120.400 0.025 0.000 2.387 240 K HA 0.201 4.521 4.320 -0.001 0.000 0.198 240 K C 0.384 176.991 176.600 0.012 0.000 1.022 240 K CA -0.117 56.171 56.287 0.002 0.000 1.128 240 K CB 0.122 32.621 32.500 -0.002 0.000 0.853 240 K HN 0.192 nan 8.250 nan 0.000 0.523 241 I N 2.506 123.121 120.570 0.075 0.000 2.241 241 I HA 0.036 4.206 4.170 -0.001 0.000 0.294 241 I C 0.503 176.670 176.117 0.083 0.000 1.145 241 I CA 0.099 61.493 61.300 0.158 0.000 1.261 241 I CB 0.401 38.539 38.000 0.231 0.000 1.475 241 I HN -0.069 nan 8.210 nan 0.000 0.533 242 K N 3.194 123.407 120.400 -0.312 0.000 2.438 242 K HA 0.265 4.585 4.320 -0.001 0.000 0.206 242 K C 0.028 175.753 176.600 -1.459 0.000 1.081 242 K CA 0.086 55.695 56.287 -1.131 0.000 1.053 242 K CB 0.826 32.903 32.500 -0.704 0.000 0.908 242 K HN 0.598 nan 8.250 nan 0.000 0.556 243 S N 0.031 115.315 115.700 -0.692 0.000 2.611 243 S HA 0.732 5.201 4.470 -0.001 0.000 0.270 243 S C -1.165 173.376 174.600 -0.098 0.000 1.131 243 S CA -1.040 56.907 58.200 -0.421 0.000 0.826 243 S CB 1.073 64.076 63.200 -0.329 0.000 1.095 243 S HN 0.138 nan 8.310 nan 0.000 0.461 244 F N -1.716 118.123 119.950 -0.186 0.000 2.741 244 F HA 0.874 5.401 4.527 -0.001 0.000 0.313 244 F C -1.106 174.643 175.800 -0.085 0.000 1.153 244 F CA -0.800 57.036 58.000 -0.273 0.000 0.931 244 F CB 1.210 39.741 39.000 -0.782 0.000 1.335 244 F HN 0.633 nan 8.300 nan 0.000 0.460 245 T N 2.287 116.945 114.554 0.174 0.000 2.876 245 T HA 0.703 5.053 4.350 -0.001 0.000 0.289 245 T C -0.947 173.882 174.700 0.215 0.000 1.014 245 T CA -0.468 61.708 62.100 0.126 0.000 0.986 245 T CB 1.770 70.648 68.868 0.016 0.000 1.021 245 T HN 0.617 nan 8.240 nan 0.000 0.458 246 I N 2.849 123.567 120.570 0.247 0.000 2.418 246 I HA 0.411 4.580 4.170 -0.001 0.000 0.287 246 I C -0.192 176.006 176.117 0.134 0.000 1.008 246 I CA -0.779 60.661 61.300 0.234 0.000 1.104 246 I CB 1.577 39.802 38.000 0.374 0.000 1.264 246 I HN 0.311 nan 8.210 nan 0.000 0.438 247 K N 7.239 127.659 120.400 0.033 0.000 2.207 247 K HA 0.700 5.020 4.320 -0.001 0.000 0.255 247 K C -1.228 175.299 176.600 -0.123 0.000 0.941 247 K CA -0.741 55.508 56.287 -0.064 0.000 0.825 247 K CB 2.481 34.935 32.500 -0.076 0.000 1.119 247 K HN 0.452 nan 8.250 nan 0.000 0.430 248 L N 4.775 125.874 121.223 -0.207 0.000 2.343 248 L HA 0.484 4.824 4.340 -0.001 0.000 0.278 248 L C -0.846 175.698 176.870 -0.542 0.000 0.996 248 L CA -0.817 53.765 54.840 -0.431 0.000 0.831 248 L CB 0.899 42.706 42.059 -0.420 0.000 1.232 248 L HN 0.424 nan 8.230 nan 0.000 0.413 249 L N 3.495 124.363 121.223 -0.591 0.000 2.329 249 L HA 0.624 4.964 4.340 -0.001 0.000 0.279 249 L C -0.956 175.623 176.870 -0.486 0.000 1.014 249 L CA -0.418 54.209 54.840 -0.356 0.000 0.814 249 L CB 1.697 43.655 42.059 -0.168 0.000 1.257 249 L HN 0.340 nan 8.230 nan 0.000 0.424 250 F N 0.702 120.730 119.950 0.129 0.000 2.577 250 F HA 0.436 4.963 4.527 -0.000 0.000 0.318 250 F C 0.298 176.232 175.800 0.225 0.000 1.065 250 F CA -0.952 57.165 58.000 0.195 0.000 0.929 250 F CB 1.579 40.741 39.000 0.271 0.000 1.237 250 F HN 0.526 nan 8.300 nan 0.000 0.468 251 N N 0.731 119.675 118.700 0.408 0.000 2.495 251 N HA 0.202 4.942 4.740 -0.001 0.000 0.294 251 N C 0.605 176.334 175.510 0.365 0.000 1.276 251 N CA -0.695 52.528 53.050 0.288 0.000 0.973 251 N CB 0.210 38.812 38.487 0.192 0.000 1.143 251 N HN 0.671 nan 8.380 nan 0.000 0.589 252 K N -1.392 119.159 120.400 0.252 0.000 2.281 252 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 252 K C 0.062 176.853 176.600 0.318 0.000 1.046 252 K CA 1.329 57.782 56.287 0.276 0.000 0.938 252 K CB -0.355 32.240 32.500 0.159 0.000 0.737 252 K HN 0.356 nan 8.250 nan 0.000 0.458 253 N N 0.364 119.231 118.700 0.278 0.000 2.230 253 N HA 0.068 4.808 4.740 -0.001 0.000 0.202 253 N C 0.440 176.125 175.510 0.293 0.000 1.119 253 N CA 0.803 54.006 53.050 0.255 0.000 0.851 253 N CB 1.210 39.830 38.487 0.221 0.000 0.990 253 N HN 0.537 nan 8.380 nan 0.000 0.497 254 G N 0.305 109.302 108.800 0.330 0.000 2.143 254 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.248 254 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.248 254 G C -0.043 175.185 174.900 0.547 0.000 0.991 254 G CA 0.138 45.405 45.100 0.278 0.000 0.689 254 G HN 0.173 nan 8.290 nan 0.000 0.522 255 V N 0.803 121.031 119.914 0.523 0.000 2.567 255 V HA 0.608 4.728 4.120 -0.001 0.000 0.289 255 V C 0.932 177.297 176.094 0.453 0.000 1.049 255 V CA -0.829 61.720 62.300 0.416 0.000 0.969 255 V CB 1.699 33.620 31.823 0.163 0.000 0.995 255 V HN 0.404 nan 8.190 nan 0.000 0.471 256 L N 5.217 126.648 121.223 0.346 0.000 2.410 256 L HA 0.321 4.661 4.340 -0.001 0.000 0.273 256 L C -0.220 176.636 176.870 -0.023 0.000 1.152 256 L CA 0.701 55.574 54.840 0.054 0.000 0.855 256 L CB 0.258 42.316 42.059 -0.002 0.000 1.129 256 L HN 0.467 nan 8.230 nan 0.000 0.463 257 L N 3.861 125.023 121.223 -0.102 0.000 2.357 257 L HA 0.289 4.628 4.340 -0.001 0.000 0.273 257 L C 0.948 177.774 176.870 -0.073 0.000 1.080 257 L CA -0.663 54.144 54.840 -0.055 0.000 0.803 257 L CB 1.006 43.039 42.059 -0.043 0.000 1.174 257 L HN 0.699 nan 8.230 nan 0.000 0.443 258 D N -0.498 119.878 120.400 -0.040 0.000 2.350 258 D HA -0.161 4.479 4.640 -0.001 0.000 0.216 258 D C 1.010 177.288 176.300 -0.037 0.000 0.968 258 D CA 0.768 54.747 54.000 -0.034 0.000 0.894 258 D CB -0.225 40.565 40.800 -0.017 0.000 0.909 258 D HN 0.329 nan 8.370 nan 0.000 0.520 259 N N -0.013 118.660 118.700 -0.044 0.000 2.521 259 N HA 0.015 4.755 4.740 -0.001 0.000 0.188 259 N C -0.282 175.192 175.510 -0.060 0.000 1.146 259 N CA 0.139 53.164 53.050 -0.041 0.000 0.893 259 N CB 0.057 38.523 38.487 -0.036 0.000 0.975 259 N HN 0.066 nan 8.380 nan 0.000 0.451 260 S N 0.341 115.986 115.700 -0.092 0.000 2.579 260 S HA 0.087 4.557 4.470 -0.001 0.000 0.275 260 S C 1.195 175.755 174.600 -0.066 0.000 1.345 260 S CA -0.423 57.706 58.200 -0.120 0.000 1.031 260 S CB 0.715 63.791 63.200 -0.207 0.000 0.892 260 S HN 0.305 nan 8.310 nan 0.000 0.529 261 N N 0.195 118.867 118.700 -0.047 0.000 2.331 261 N HA 0.004 4.744 4.740 -0.001 0.000 0.180 261 N C 0.158 175.665 175.510 -0.004 0.000 1.019 261 N CA 0.302 53.345 53.050 -0.011 0.000 0.881 261 N CB -0.123 38.375 38.487 0.018 0.000 0.972 261 N HN 0.426 nan 8.380 nan 0.000 0.435 262 L N 0.847 122.057 121.223 -0.021 0.000 2.349 262 L HA 0.421 4.761 4.340 -0.001 0.000 0.275 262 L C 0.567 177.469 176.870 0.054 0.000 1.115 262 L CA -0.478 54.367 54.840 0.008 0.000 0.820 262 L CB 0.576 42.609 42.059 -0.044 0.000 1.135 262 L HN -0.001 nan 8.230 nan 0.000 0.445 263 G N 3.399 112.313 108.800 0.191 0.000 2.442 263 G HA2 0.132 4.092 3.960 -0.001 0.000 0.249 263 G HA3 0.132 4.092 3.960 -0.001 0.000 0.249 263 G C 0.444 175.460 174.900 0.193 0.000 1.263 263 G CA -0.426 44.829 45.100 0.257 0.000 0.846 263 G HN 0.880 nan 8.290 nan 0.000 0.555 264 K N 1.708 122.146 120.400 0.063 0.000 2.147 264 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 264 K C 2.693 179.284 176.600 -0.016 0.000 1.049 264 K CA 1.270 57.581 56.287 0.041 0.000 0.936 264 K CB 0.018 32.515 32.500 -0.004 0.000 0.722 264 K HN 0.504 nan 8.250 nan 0.000 0.446 265 A N 0.252 122.940 122.820 -0.221 0.000 2.121 265 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 265 A C 1.047 178.369 177.584 -0.436 0.000 1.154 265 A CA 1.062 52.858 52.037 -0.401 0.000 0.679 265 A CB -0.385 18.233 19.000 -0.636 0.000 0.795 265 A HN 0.289 nan 8.150 nan 0.000 0.458 266 Y N -2.590 117.790 120.300 0.132 0.000 2.457 266 Y HA 0.191 4.741 4.550 -0.001 0.000 0.263 266 Y C 0.439 176.510 175.900 0.285 0.000 1.164 266 Y CA -0.715 57.478 58.100 0.156 0.000 1.274 266 Y CB 0.109 38.640 38.460 0.118 0.000 1.097 266 Y HN 0.524 nan 8.280 nan 0.000 0.523 267 W N 1.900 123.286 121.300 0.143 0.000 2.554 267 W HA 0.467 5.127 4.660 -0.001 0.000 0.324 267 W C -1.538 175.098 176.519 0.194 0.000 1.018 267 W CA -0.568 56.887 57.345 0.183 0.000 1.243 267 W CB 1.329 30.902 29.460 0.189 0.000 1.345 267 W HN 0.055 nan 8.180 nan 0.000 0.441 268 N N 2.701 121.256 118.700 -0.242 0.000 3.355 268 N HA 0.291 5.030 4.740 -0.001 0.000 0.238 268 N C -1.581 173.700 175.510 -0.381 0.000 1.466 268 N CA -0.717 52.243 53.050 -0.150 0.000 0.882 268 N CB 0.978 39.521 38.487 0.092 0.000 1.406 268 N HN 0.070 nan 8.380 nan 0.000 0.500 269 F N 1.683 121.509 119.950 -0.206 0.000 2.459 269 F HA 0.256 4.783 4.527 -0.000 0.000 0.346 269 F C 1.337 176.983 175.800 -0.256 0.000 1.128 269 F CA 0.045 57.844 58.000 -0.335 0.000 1.268 269 F CB 0.449 39.274 39.000 -0.293 0.000 1.161 269 F HN 0.291 nan 8.300 nan 0.000 0.583 270 R N 1.298 121.613 120.500 -0.307 0.000 2.537 270 R HA 0.249 4.588 4.340 -0.001 0.000 0.280 270 R C -0.673 175.530 176.300 -0.163 0.000 1.058 270 R CA 0.140 55.940 56.100 -0.500 0.000 1.057 270 R CB 0.497 30.089 30.300 -1.181 0.000 0.973 270 R HN 0.618 nan 8.270 nan 0.000 0.438 271 S N 2.884 118.585 115.700 0.000 0.000 2.524 271 S HA 0.453 4.923 4.470 -0.001 0.000 0.227 271 S C 0.025 174.672 174.600 0.079 0.000 1.304 271 S CA 0.318 58.535 58.200 0.028 0.000 1.185 271 S CB 0.647 63.884 63.200 0.062 0.000 1.104 271 S HN 1.118 nan 8.310 nan 0.000 0.475 272 G N 4.540 113.361 108.800 0.035 0.000 2.536 272 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.280 272 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.280 272 G C 0.328 175.341 174.900 0.190 0.000 1.152 272 G CA 0.254 45.401 45.100 0.078 0.000 0.970 272 G HN 0.584 nan 8.290 nan 0.000 0.549 273 N N 1.291 120.130 118.700 0.231 0.000 2.251 273 N HA 0.384 5.124 4.740 -0.001 0.000 0.217 273 N C 0.467 176.181 175.510 0.341 0.000 1.124 273 N CA 1.026 54.282 53.050 0.342 0.000 0.843 273 N CB 0.718 39.320 38.487 0.192 0.000 1.024 273 N HN 0.603 nan 8.380 nan 0.000 0.501 274 S N -0.921 114.989 115.700 0.350 0.000 3.081 274 S HA 0.465 4.935 4.470 -0.001 0.000 0.316 274 S C -0.749 174.095 174.600 0.406 0.000 1.089 274 S CA -0.619 57.750 58.200 0.282 0.000 0.897 274 S CB 1.024 64.318 63.200 0.157 0.000 1.358 274 S HN 0.128 nan 8.310 nan 0.000 0.678 275 N N -0.230 118.637 118.700 0.278 0.000 2.432 275 N HA 0.540 5.280 4.740 -0.001 0.000 0.292 275 N C -0.739 174.865 175.510 0.157 0.000 1.193 275 N CA -0.797 52.410 53.050 0.262 0.000 0.878 275 N CB 1.782 40.406 38.487 0.228 0.000 1.252 275 N HN 0.536 nan 8.380 nan 0.000 0.520 276 V N -0.396 119.600 119.914 0.137 0.000 3.096 276 V HA 0.081 4.201 4.120 -0.001 0.000 0.306 276 V C 1.095 177.241 176.094 0.087 0.000 1.088 276 V CA 0.057 62.419 62.300 0.102 0.000 1.129 276 V CB 1.347 33.236 31.823 0.111 0.000 1.014 276 V HN 0.693 nan 8.190 nan 0.000 0.486 277 S N 1.259 116.997 115.700 0.064 0.000 2.382 277 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 277 S C 1.006 175.632 174.600 0.043 0.000 1.027 277 S CA 1.793 60.022 58.200 0.048 0.000 0.991 277 S CB -0.248 62.973 63.200 0.036 0.000 0.823 277 S HN 1.066 nan 8.310 nan 0.000 0.469 278 T N 0.590 115.177 114.554 0.054 0.000 2.887 278 T HA 0.643 4.993 4.350 -0.001 0.000 0.288 278 T C -0.661 174.080 174.700 0.068 0.000 1.021 278 T CA -0.689 61.439 62.100 0.047 0.000 1.000 278 T CB 1.267 70.159 68.868 0.040 0.000 1.034 278 T HN 0.192 nan 8.240 nan 0.000 0.467 279 A N 3.749 126.588 122.820 0.032 0.000 2.584 279 A HA 0.348 4.668 4.320 -0.001 0.000 0.239 279 A C 0.040 177.652 177.584 0.048 0.000 1.043 279 A CA 0.050 52.082 52.037 -0.008 0.000 0.756 279 A CB -0.703 18.258 19.000 -0.064 0.000 0.963 279 A HN 0.870 nan 8.150 nan 0.000 0.511 280 Y N 0.699 121.062 120.300 0.106 0.000 2.357 280 Y HA 0.388 4.937 4.550 -0.001 0.000 0.340 280 Y C 1.024 177.011 175.900 0.144 0.000 1.260 280 Y CA -0.087 58.114 58.100 0.167 0.000 1.425 280 Y CB 0.560 39.202 38.460 0.303 0.000 1.326 280 Y HN 0.830 nan 8.280 nan 0.000 0.580 281 E N 0.638 121.098 120.200 0.434 0.000 2.290 281 E HA 0.239 4.589 4.350 -0.001 0.000 0.197 281 E C -0.528 176.299 176.600 0.378 0.000 0.948 281 E CA -0.089 56.484 56.400 0.288 0.000 0.895 281 E CB 0.365 30.171 29.700 0.176 0.000 0.865 281 E HN 0.578 nan 8.360 nan 0.000 0.486 282 K N 0.005 120.677 120.400 0.453 0.000 2.501 282 K HA 0.596 4.916 4.320 -0.001 0.000 0.252 282 K C -1.397 175.364 176.600 0.268 0.000 0.934 282 K CA -0.369 56.121 56.287 0.338 0.000 0.797 282 K CB 2.250 34.869 32.500 0.199 0.000 1.270 282 K HN 0.070 nan 8.250 nan 0.000 0.431 283 A N 3.511 126.453 122.820 0.204 0.000 2.897 283 A HA 0.258 4.577 4.320 -0.001 0.000 0.230 283 A C 0.739 178.404 177.584 0.136 0.000 0.896 283 A CA -0.339 51.770 52.037 0.119 0.000 1.114 283 A CB -0.391 18.400 19.000 -0.349 0.000 1.230 283 A HN 0.760 nan 8.150 nan 0.000 0.481 284 I N -0.187 120.446 120.570 0.105 0.000 2.361 284 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 284 I C 2.489 178.590 176.117 -0.027 0.000 1.133 284 I CA 1.673 62.978 61.300 0.008 0.000 1.413 284 I CB -0.094 37.939 38.000 0.055 0.000 1.073 284 I HN 0.491 nan 8.210 nan 0.000 0.424 285 G N 0.232 109.045 108.800 0.022 0.000 2.559 285 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 285 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 285 G C 1.211 175.949 174.900 -0.270 0.000 1.126 285 G CA 0.241 45.271 45.100 -0.117 0.000 0.778 285 G HN 0.318 nan 8.290 nan 0.000 0.543 286 F N -0.028 119.854 119.950 -0.114 0.000 2.727 286 F HA 0.440 4.966 4.527 -0.001 0.000 0.302 286 F C 1.217 176.973 175.800 -0.073 0.000 1.097 286 F CA -0.200 57.741 58.000 -0.099 0.000 1.330 286 F CB 0.242 39.168 39.000 -0.123 0.000 1.084 286 F HN -0.060 nan 8.300 nan 0.000 0.578 287 M N 1.014 120.559 119.600 -0.092 0.000 2.274 287 M HA 0.287 4.767 4.480 -0.001 0.000 0.344 287 M C -2.417 173.852 176.300 -0.051 0.000 1.161 287 M CA -2.593 52.520 55.300 -0.313 0.000 1.126 287 M CB 0.144 32.094 32.600 -1.083 0.000 1.522 287 M HN -0.283 nan 8.290 nan 0.000 0.461 288 P HA 0.036 nan 4.420 nan 0.000 0.271 288 P C -0.224 177.238 177.300 0.270 0.000 1.220 288 P CA -0.184 62.958 63.100 0.069 0.000 0.768 288 P CB 0.226 31.824 31.700 -0.170 0.000 0.848 289 N N 3.459 122.316 118.700 0.260 0.000 2.411 289 N HA -0.035 4.705 4.740 -0.001 0.000 0.265 289 N C 0.946 176.540 175.510 0.140 0.000 1.266 289 N CA 0.343 53.470 53.050 0.127 0.000 0.889 289 N CB 0.364 38.830 38.487 -0.036 0.000 1.069 289 N HN 0.376 nan 8.380 nan 0.000 0.476 290 L N 3.833 125.168 121.223 0.187 0.000 2.275 290 L HA -0.120 4.220 4.340 -0.001 0.000 0.215 290 L C 2.077 178.984 176.870 0.062 0.000 1.119 290 L CA 0.462 55.391 54.840 0.148 0.000 0.790 290 L CB 0.050 42.181 42.059 0.121 0.000 0.919 290 L HN 0.423 nan 8.230 nan 0.000 0.443 291 V N -0.466 119.452 119.914 0.006 0.000 2.407 291 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 291 V C 2.623 178.663 176.094 -0.090 0.000 1.041 291 V CA 1.578 63.864 62.300 -0.024 0.000 1.040 291 V CB -0.418 31.387 31.823 -0.029 0.000 0.671 291 V HN 0.439 nan 8.190 nan 0.000 0.455 292 A N -0.919 121.749 122.820 -0.254 0.000 1.930 292 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 292 A C 0.859 178.203 177.584 -0.400 0.000 1.175 292 A CA 1.331 53.063 52.037 -0.508 0.000 0.627 292 A CB -0.319 18.032 19.000 -1.081 0.000 0.815 292 A HN 0.607 nan 8.150 nan 0.000 0.443 293 Y N -0.518 119.848 120.300 0.109 0.000 2.705 293 Y HA 0.411 4.961 4.550 -0.000 0.000 0.355 293 Y C -2.872 173.095 175.900 0.111 0.000 1.039 293 Y CA -4.030 54.150 58.100 0.133 0.000 1.233 293 Y CB 0.057 38.618 38.460 0.169 0.000 1.103 293 Y HN 0.077 nan 8.280 nan 0.000 0.624 294 P HA 0.094 nan 4.420 nan 0.000 0.272 294 P C 0.023 177.382 177.300 0.098 0.000 1.223 294 P CA -0.436 62.735 63.100 0.118 0.000 0.784 294 P CB 1.066 32.818 31.700 0.087 0.000 0.923 295 K N 2.207 122.641 120.400 0.057 0.000 2.230 295 K HA 0.244 4.564 4.320 -0.001 0.000 0.253 295 K C -2.108 174.504 176.600 0.020 0.000 1.008 295 K CA -1.467 54.839 56.287 0.032 0.000 0.910 295 K CB -1.042 31.459 32.500 0.003 0.000 0.994 295 K HN 0.347 nan 8.250 nan 0.000 0.495 296 P HA 0.005 nan 4.420 nan 0.000 0.267 296 P C -0.149 177.145 177.300 -0.009 0.000 1.200 296 P CA 0.265 63.361 63.100 -0.006 0.000 0.772 296 P CB 0.687 32.378 31.700 -0.014 0.000 0.855 297 S N 0.893 116.583 115.700 -0.016 0.000 3.047 297 S HA 0.244 4.714 4.470 -0.001 0.000 0.308 297 S C 0.266 174.852 174.600 -0.023 0.000 1.245 297 S CA -0.570 57.621 58.200 -0.016 0.000 1.109 297 S CB 0.358 63.553 63.200 -0.009 0.000 1.417 297 S HN 0.261 nan 8.310 nan 0.000 0.555 298 N N 1.022 119.709 118.700 -0.021 0.000 2.392 298 N HA 0.231 4.970 4.740 -0.001 0.000 0.177 298 N C 0.407 175.896 175.510 -0.034 0.000 1.066 298 N CA 0.544 53.579 53.050 -0.025 0.000 0.895 298 N CB 0.255 38.731 38.487 -0.018 0.000 0.988 298 N HN 0.674 nan 8.380 nan 0.000 0.457 299 S N 0.345 116.024 115.700 -0.035 0.000 2.624 299 S HA 0.103 4.573 4.470 -0.001 0.000 0.263 299 S C 0.194 174.734 174.600 -0.100 0.000 1.287 299 S CA -0.814 57.357 58.200 -0.049 0.000 0.990 299 S CB 1.135 64.318 63.200 -0.028 0.000 0.950 299 S HN 0.081 nan 8.310 nan 0.000 0.561 300 K N 0.784 121.091 120.400 -0.155 0.000 2.484 300 K HA 0.004 4.323 4.320 -0.001 0.000 0.280 300 K C -0.176 176.167 176.600 -0.429 0.000 1.013 300 K CA -0.056 56.057 56.287 -0.290 0.000 1.029 300 K CB 0.345 32.620 32.500 -0.375 0.000 0.902 300 K HN 0.397 nan 8.250 nan 0.000 0.481 301 K N 4.575 124.774 120.400 -0.335 0.000 2.276 301 K HA 0.115 4.435 4.320 -0.001 0.000 0.285 301 K C -1.214 175.208 176.600 -0.297 0.000 1.062 301 K CA -0.183 55.959 56.287 -0.242 0.000 0.918 301 K CB 0.343 32.777 32.500 -0.110 0.000 1.055 301 K HN 0.396 nan 8.250 nan 0.000 0.477 302 Y N 0.347 120.678 120.300 0.051 0.000 2.453 302 Y HA 0.325 4.875 4.550 -0.001 0.000 0.326 302 Y C 1.187 177.131 175.900 0.074 0.000 1.186 302 Y CA -0.571 57.565 58.100 0.061 0.000 1.200 302 Y CB 1.507 40.008 38.460 0.069 0.000 1.247 302 Y HN 0.644 nan 8.280 nan 0.000 0.482 303 A N 1.348 124.330 122.820 0.270 0.000 2.251 303 A HA 0.027 4.347 4.320 -0.001 0.000 0.209 303 A C 1.806 179.504 177.584 0.190 0.000 1.187 303 A CA 0.013 52.157 52.037 0.178 0.000 0.823 303 A CB -0.657 18.433 19.000 0.150 0.000 0.846 303 A HN 0.842 nan 8.150 nan 0.000 0.486 304 R N 0.394 121.040 120.500 0.243 0.000 2.280 304 R HA -0.084 4.255 4.340 -0.001 0.000 0.207 304 R C 0.336 176.854 176.300 0.362 0.000 1.043 304 R CA 1.227 57.488 56.100 0.269 0.000 1.006 304 R CB -0.499 29.948 30.300 0.245 0.000 0.885 304 R HN 0.416 nan 8.270 nan 0.000 0.467 305 D N 0.974 121.565 120.400 0.318 0.000 2.336 305 D HA 0.041 4.680 4.640 -0.001 0.000 0.229 305 D C 0.363 176.626 176.300 -0.062 0.000 1.061 305 D CA 0.093 54.219 54.000 0.210 0.000 0.875 305 D CB -0.048 40.889 40.800 0.228 0.000 0.904 305 D HN 0.322 nan 8.370 nan 0.000 0.525 306 I N -0.021 120.520 120.570 -0.047 0.000 2.530 306 I HA 0.356 4.526 4.170 -0.001 0.000 0.297 306 I C -0.776 175.266 176.117 -0.124 0.000 1.011 306 I CA -1.232 59.934 61.300 -0.224 0.000 1.107 306 I CB 2.703 40.582 38.000 -0.201 0.000 1.285 306 I HN -0.309 nan 8.210 nan 0.000 0.436 307 V N 5.693 125.445 119.914 -0.269 0.000 2.531 307 V HA 0.399 4.519 4.120 -0.001 0.000 0.301 307 V C -1.131 174.827 176.094 -0.226 0.000 1.034 307 V CA -0.707 61.547 62.300 -0.077 0.000 0.865 307 V CB 1.784 33.612 31.823 0.008 0.000 0.995 307 V HN 0.423 nan 8.190 nan 0.000 0.424 308 Y N 2.013 122.280 120.300 -0.055 0.000 2.420 308 Y HA 0.823 5.373 4.550 -0.001 0.000 0.334 308 Y C 0.755 176.526 175.900 -0.215 0.000 1.094 308 Y CA 0.084 58.092 58.100 -0.153 0.000 1.126 308 Y CB 2.384 40.775 38.460 -0.116 0.000 1.217 308 Y HN 0.776 nan 8.280 nan 0.000 0.462 309 G N 0.286 108.884 108.800 -0.337 0.000 2.695 309 G HA2 0.591 4.551 3.960 -0.001 0.000 0.290 309 G HA3 0.591 4.551 3.960 -0.001 0.000 0.290 309 G C -1.594 172.996 174.900 -0.516 0.000 1.410 309 G CA -0.840 43.786 45.100 -0.790 0.000 0.844 309 G HN 0.390 nan 8.290 nan 0.000 0.478 310 T N 0.365 114.680 114.554 -0.398 0.000 2.861 310 T HA 0.603 4.952 4.350 -0.001 0.000 0.287 310 T C -0.352 174.215 174.700 -0.222 0.000 1.003 310 T CA -0.145 61.795 62.100 -0.265 0.000 0.977 310 T CB 1.323 70.088 68.868 -0.170 0.000 0.996 310 T HN 0.748 nan 8.240 nan 0.000 0.448 311 I N -0.590 119.818 120.570 -0.269 0.000 3.264 311 I HA 0.808 4.978 4.170 -0.001 0.000 0.309 311 I C -1.582 174.240 176.117 -0.492 0.000 1.099 311 I CA -1.511 59.702 61.300 -0.146 0.000 0.989 311 I CB 1.032 39.048 38.000 0.026 0.000 1.250 311 I HN 0.478 nan 8.210 nan 0.000 0.478 312 Y N 1.490 121.761 120.300 -0.048 0.000 2.406 312 Y HA 0.631 5.181 4.550 -0.001 0.000 0.340 312 Y C -0.679 175.101 175.900 -0.201 0.000 0.975 312 Y CA -0.822 57.218 58.100 -0.099 0.000 1.056 312 Y CB 1.818 40.246 38.460 -0.054 0.000 1.210 312 Y HN 0.385 nan 8.280 nan 0.000 0.448 313 L N 3.183 124.251 121.223 -0.259 0.000 2.410 313 L HA 0.314 4.653 4.340 -0.001 0.000 0.273 313 L C 1.215 177.941 176.870 -0.240 0.000 1.144 313 L CA 0.301 54.898 54.840 -0.405 0.000 0.863 313 L CB 0.241 41.890 42.059 -0.683 0.000 1.140 313 L HN 1.084 nan 8.230 nan 0.000 0.463 314 G N 2.418 111.098 108.800 -0.200 0.000 2.180 314 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.263 314 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.263 314 G C 0.946 175.805 174.900 -0.068 0.000 0.989 314 G CA 0.523 45.547 45.100 -0.127 0.000 0.692 314 G HN 1.430 nan 8.290 nan 0.000 0.526 315 G N -1.402 107.379 108.800 -0.032 0.000 2.159 315 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.256 315 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.256 315 G C 0.263 175.157 174.900 -0.011 0.000 0.977 315 G CA 1.011 46.110 45.100 -0.002 0.000 0.652 315 G HN 1.031 nan 8.290 nan 0.000 0.531 316 K N 0.953 121.355 120.400 0.003 0.000 2.227 316 K HA 0.326 4.646 4.320 -0.001 0.000 0.280 316 K C -1.193 175.446 176.600 0.064 0.000 1.041 316 K CA -1.468 54.820 56.287 0.002 0.000 0.905 316 K CB 2.115 34.605 32.500 -0.016 0.000 1.068 316 K HN 0.007 nan 8.250 nan 0.000 0.470 317 P HA -0.209 nan 4.420 nan 0.000 0.220 317 P C 0.183 177.570 177.300 0.145 0.000 1.144 317 P CA 1.410 64.465 63.100 -0.076 0.000 0.800 317 P CB 0.213 31.839 31.700 -0.123 0.000 0.772 318 D N -1.255 119.228 120.400 0.138 0.000 2.388 318 D HA -0.005 4.634 4.640 -0.001 0.000 0.221 318 D C 0.418 176.844 176.300 0.210 0.000 1.133 318 D CA -0.001 54.096 54.000 0.162 0.000 0.831 318 D CB -0.295 40.569 40.800 0.106 0.000 0.962 318 D HN 0.228 nan 8.370 nan 0.000 0.502 319 Q N 1.476 121.402 119.800 0.210 0.000 2.943 319 Q HA 0.261 4.600 4.340 -0.001 0.000 0.327 319 Q C -2.545 173.476 176.000 0.036 0.000 0.937 319 Q CA -1.611 54.263 55.803 0.119 0.000 0.914 319 Q CB 2.030 30.636 28.738 -0.219 0.000 1.339 319 Q HN 0.219 nan 8.270 nan 0.000 0.417 320 P HA 0.294 nan 4.420 nan 0.000 0.274 320 P C -0.902 176.355 177.300 -0.072 0.000 1.231 320 P CA -0.055 62.853 63.100 -0.322 0.000 0.790 320 P CB 1.445 33.007 31.700 -0.230 0.000 0.951 321 A N 1.905 124.635 122.820 -0.151 0.000 2.520 321 A HA 0.545 4.864 4.320 -0.001 0.000 0.298 321 A C -1.023 176.570 177.584 0.014 0.000 1.051 321 A CA -0.639 51.459 52.037 0.103 0.000 0.690 321 A CB 1.320 20.417 19.000 0.161 0.000 1.281 321 A HN 0.270 nan 8.150 nan 0.000 0.402 322 V N 2.417 122.377 119.914 0.076 0.000 2.539 322 V HA 0.481 4.601 4.120 -0.001 0.000 0.292 322 V C -0.050 175.971 176.094 -0.121 0.000 1.045 322 V CA -0.318 61.961 62.300 -0.034 0.000 0.945 322 V CB 1.534 33.369 31.823 0.020 0.000 0.993 322 V HN 0.756 nan 8.190 nan 0.000 0.464 323 I N 4.761 125.157 120.570 -0.289 0.000 2.382 323 I HA 0.498 4.667 4.170 -0.001 0.000 0.286 323 I C -0.274 175.553 176.117 -0.483 0.000 1.002 323 I CA -0.498 60.476 61.300 -0.542 0.000 1.135 323 I CB 0.817 38.450 38.000 -0.611 0.000 1.288 323 I HN 0.624 nan 8.210 nan 0.000 0.448 324 K N 5.894 125.982 120.400 -0.520 0.000 2.235 324 K HA 0.502 4.821 4.320 -0.001 0.000 0.266 324 K C -1.164 175.075 176.600 -0.602 0.000 0.980 324 K CA -0.362 55.524 56.287 -0.668 0.000 0.849 324 K CB 1.433 33.530 32.500 -0.672 0.000 1.098 324 K HN 0.595 nan 8.250 nan 0.000 0.445 325 T N 2.796 116.949 114.554 -0.668 0.000 2.792 325 T HA 0.319 4.668 4.350 -0.001 0.000 0.280 325 T C -0.960 173.166 174.700 -0.956 0.000 0.990 325 T CA -0.504 61.132 62.100 -0.773 0.000 0.960 325 T CB 1.607 69.971 68.868 -0.840 0.000 0.939 325 T HN 0.509 nan 8.240 nan 0.000 0.439 326 T N 3.382 117.364 114.554 -0.954 0.000 2.841 326 T HA 0.625 4.975 4.350 -0.001 0.000 0.283 326 T C -0.887 173.244 174.700 -0.948 0.000 1.000 326 T CA -0.546 61.043 62.100 -0.852 0.000 0.977 326 T CB 0.582 69.161 68.868 -0.482 0.000 0.979 326 T HN 0.297 nan 8.240 nan 0.000 0.446 327 F N 1.905 121.650 119.950 -0.342 0.000 2.421 327 F HA 0.407 4.933 4.527 -0.000 0.000 0.337 327 F C 1.313 177.041 175.800 -0.120 0.000 1.105 327 F CA -1.350 56.463 58.000 -0.312 0.000 1.049 327 F CB 0.365 39.025 39.000 -0.567 0.000 1.139 327 F HN 0.706 nan 8.300 nan 0.000 0.479 328 N N 1.203 119.985 118.700 0.136 0.000 2.725 328 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 328 N C 0.500 176.046 175.510 0.059 0.000 1.103 328 N CA 0.230 53.363 53.050 0.138 0.000 0.707 328 N CB -0.396 38.220 38.487 0.215 0.000 1.043 328 N HN 0.599 nan 8.380 nan 0.000 0.553 329 Q N -0.110 119.687 119.800 -0.005 0.000 2.282 329 Q HA 0.106 4.446 4.340 -0.001 0.000 0.206 329 Q C 0.181 176.160 176.000 -0.034 0.000 0.878 329 Q CA 0.617 56.404 55.803 -0.027 0.000 0.944 329 Q CB 0.540 29.240 28.738 -0.065 0.000 1.100 329 Q HN 0.435 nan 8.270 nan 0.000 0.509 330 E N 1.654 121.836 120.200 -0.030 0.000 2.318 330 E HA 0.184 4.534 4.350 -0.001 0.000 0.265 330 E C 0.333 176.922 176.600 -0.019 0.000 1.069 330 E CA -0.033 56.347 56.400 -0.033 0.000 0.893 330 E CB 1.059 30.734 29.700 -0.041 0.000 1.076 330 E HN 0.095 nan 8.360 nan 0.000 0.414 331 T N -3.155 111.386 114.554 -0.022 0.000 2.927 331 T HA 0.542 4.892 4.350 -0.001 0.000 0.281 331 T C 0.907 175.599 174.700 -0.014 0.000 0.998 331 T CA -0.155 61.935 62.100 -0.016 0.000 1.019 331 T CB 1.341 70.198 68.868 -0.017 0.000 1.061 331 T HN 0.625 nan 8.240 nan 0.000 0.518 332 G N -0.201 108.593 108.800 -0.010 0.000 2.149 332 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.235 332 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.235 332 G C 0.315 175.216 174.900 0.002 0.000 1.018 332 G CA 0.183 45.279 45.100 -0.006 0.000 0.728 332 G HN 2.052 nan 8.290 nan 0.000 0.508 333 C N -3.943 115.361 119.300 0.007 0.000 3.249 333 C HA 0.836 5.296 4.460 -0.001 0.000 0.350 333 C C 0.797 175.791 174.990 0.007 0.000 1.431 333 C CA -0.187 58.850 59.018 0.032 0.000 1.209 333 C CB 1.576 29.346 27.740 0.051 0.000 1.546 333 C HN 0.074 nan 8.230 nan 0.000 0.450 334 E N -0.471 119.737 120.200 0.013 0.000 2.251 334 E HA 0.248 4.597 4.350 -0.001 0.000 0.194 334 E C -0.650 175.726 176.600 -0.374 0.000 0.964 334 E CA 1.159 57.439 56.400 -0.200 0.000 0.868 334 E CB 0.261 29.811 29.700 -0.248 0.000 0.828 334 E HN 0.748 nan 8.360 nan 0.000 0.481 335 Y N -0.709 119.703 120.300 0.187 0.000 2.588 335 Y HA 0.399 4.949 4.550 -0.001 0.000 0.343 335 Y C -0.044 176.030 175.900 0.290 0.000 1.065 335 Y CA -1.049 57.184 58.100 0.221 0.000 1.038 335 Y CB 2.075 40.672 38.460 0.228 0.000 1.297 335 Y HN -0.216 nan 8.280 nan 0.000 0.467 336 S N 1.033 116.977 115.700 0.406 0.000 2.547 336 S HA 0.846 5.315 4.470 -0.001 0.000 0.270 336 S C -1.700 173.010 174.600 0.183 0.000 1.150 336 S CA -0.789 57.563 58.200 0.254 0.000 0.850 336 S CB 1.615 64.856 63.200 0.068 0.000 1.118 336 S HN 0.568 nan 8.310 nan 0.000 0.461 337 I N 2.107 122.714 120.570 0.062 0.000 2.512 337 I HA 0.465 4.634 4.170 -0.001 0.000 0.287 337 I C -0.643 175.214 176.117 -0.434 0.000 1.069 337 I CA -0.436 60.764 61.300 -0.167 0.000 1.056 337 I CB 2.455 40.437 38.000 -0.030 0.000 1.229 337 I HN 0.955 nan 8.210 nan 0.000 0.429 338 T N 2.184 116.375 114.554 -0.604 0.000 2.841 338 T HA 0.686 5.036 4.350 -0.001 0.000 0.283 338 T C -0.873 173.411 174.700 -0.694 0.000 1.000 338 T CA -0.606 61.184 62.100 -0.518 0.000 0.977 338 T CB 1.459 70.143 68.868 -0.306 0.000 0.979 338 T HN 0.136 nan 8.240 nan 0.000 0.446 339 F N 2.255 122.098 119.950 -0.177 0.000 2.427 339 F HA 0.513 5.040 4.527 -0.001 0.000 0.348 339 F C 0.370 175.973 175.800 -0.328 0.000 1.125 339 F CA -1.059 56.762 58.000 -0.299 0.000 0.989 339 F CB 1.536 40.441 39.000 -0.157 0.000 1.165 339 F HN 0.668 nan 8.300 nan 0.000 0.442 340 N N 2.842 121.348 118.700 -0.324 0.000 2.408 340 N HA 0.513 5.252 4.740 -0.001 0.000 0.280 340 N C -1.586 173.627 175.510 -0.494 0.000 1.002 340 N CA -0.292 52.572 53.050 -0.309 0.000 0.907 340 N CB 0.691 39.020 38.487 -0.263 0.000 1.161 340 N HN 0.278 nan 8.380 nan 0.000 0.488 341 F N 1.957 121.650 119.950 -0.429 0.000 2.436 341 F HA 0.501 5.028 4.527 -0.001 0.000 0.340 341 F C 0.528 176.185 175.800 -0.237 0.000 1.113 341 F CA -0.338 57.442 58.000 -0.366 0.000 1.022 341 F CB 1.599 40.167 39.000 -0.720 0.000 1.128 341 F HN 0.483 nan 8.300 nan 0.000 0.466 342 S N 2.349 118.153 115.700 0.173 0.000 2.579 342 S HA 0.827 5.297 4.470 -0.001 0.000 0.272 342 S C -1.698 173.113 174.600 0.352 0.000 1.141 342 S CA -0.937 57.314 58.200 0.085 0.000 0.843 342 S CB 1.698 64.834 63.200 -0.107 0.000 1.122 342 S HN 0.731 nan 8.310 nan 0.000 0.468 343 W N -0.011 121.349 121.300 0.100 0.000 3.167 343 W HA 0.709 5.369 4.660 -0.001 0.000 0.324 343 W C 0.204 176.732 176.519 0.015 0.000 1.230 343 W CA -0.341 57.066 57.345 0.103 0.000 1.184 343 W CB 0.905 30.532 29.460 0.278 0.000 1.414 343 W HN 0.758 nan 8.180 nan 0.000 0.551 344 S N -0.403 115.367 115.700 0.117 0.000 2.505 344 S HA 0.252 4.721 4.470 -0.001 0.000 0.216 344 S C 0.366 174.936 174.600 -0.049 0.000 1.018 344 S CA -0.307 57.881 58.200 -0.021 0.000 0.911 344 S CB -0.099 63.083 63.200 -0.030 0.000 0.818 344 S HN 0.445 nan 8.310 nan 0.000 0.497 345 K N 1.993 122.324 120.400 -0.115 0.000 2.219 345 K HA 0.276 4.596 4.320 -0.001 0.000 0.258 345 K C -0.593 175.819 176.600 -0.313 0.000 1.008 345 K CA 0.141 56.242 56.287 -0.310 0.000 0.928 345 K CB 0.231 32.380 32.500 -0.586 0.000 0.983 345 K HN 0.017 nan 8.250 nan 0.000 0.484 346 T N 2.943 117.369 114.554 -0.213 0.000 2.863 346 T HA 0.152 4.502 4.350 -0.001 0.000 0.299 346 T C -0.702 173.965 174.700 -0.055 0.000 0.973 346 T CA -0.240 61.823 62.100 -0.062 0.000 0.994 346 T CB -0.376 68.488 68.868 -0.006 0.000 0.961 346 T HN 0.198 nan 8.240 nan 0.000 0.552 347 Y N 2.038 122.443 120.300 0.175 0.000 2.309 347 Y HA 0.340 4.890 4.550 -0.001 0.000 0.327 347 Y C 0.921 176.857 175.900 0.060 0.000 1.172 347 Y CA -1.323 56.820 58.100 0.071 0.000 1.280 347 Y CB 0.696 39.140 38.460 -0.027 0.000 1.234 347 Y HN 0.524 nan 8.280 nan 0.000 0.512 348 E N 3.408 123.736 120.200 0.214 0.000 2.207 348 E HA 0.269 4.619 4.350 -0.001 0.000 0.250 348 E C -0.940 175.699 176.600 0.064 0.000 0.890 348 E CA -0.432 56.037 56.400 0.116 0.000 0.749 348 E CB 0.019 29.770 29.700 0.086 0.000 1.193 348 E HN 0.655 nan 8.360 nan 0.000 0.423 349 N N 2.093 120.817 118.700 0.041 0.000 2.746 349 N HA -0.133 4.607 4.740 -0.001 0.000 0.250 349 N C -1.346 174.129 175.510 -0.058 0.000 1.055 349 N CA 0.697 53.742 53.050 -0.009 0.000 0.699 349 N CB -1.144 37.338 38.487 -0.009 0.000 0.919 349 N HN 0.197 nan 8.380 nan 0.000 0.548 350 V N 0.428 120.287 119.914 -0.092 0.000 2.398 350 V HA 0.200 4.320 4.120 -0.001 0.000 0.286 350 V C 0.833 176.789 176.094 -0.230 0.000 1.026 350 V CA -0.777 61.402 62.300 -0.201 0.000 0.868 350 V CB 2.008 33.616 31.823 -0.359 0.000 0.982 350 V HN 0.221 nan 8.190 nan 0.000 0.443 351 E N 3.544 123.597 120.200 -0.245 0.000 2.344 351 E HA 0.095 4.444 4.350 -0.001 0.000 0.270 351 E C -0.959 175.506 176.600 -0.225 0.000 1.021 351 E CA -0.349 55.887 56.400 -0.274 0.000 0.887 351 E CB 0.558 30.108 29.700 -0.250 0.000 0.997 351 E HN 0.569 nan 8.360 nan 0.000 0.429 352 F N 5.039 124.826 119.950 -0.272 0.000 2.451 352 F HA 0.149 4.676 4.527 -0.001 0.000 0.356 352 F C -0.613 175.093 175.800 -0.158 0.000 1.178 352 F CA -0.402 57.460 58.000 -0.229 0.000 1.210 352 F CB 0.180 39.068 39.000 -0.188 0.000 1.504 352 F HN 0.384 nan 8.300 nan 0.000 0.598 353 E N 2.051 122.131 120.200 -0.201 0.000 2.278 353 E HA 0.436 4.785 4.350 -0.001 0.000 0.272 353 E C -0.727 175.752 176.600 -0.201 0.000 0.890 353 E CA -0.965 55.370 56.400 -0.108 0.000 0.770 353 E CB 1.394 31.063 29.700 -0.053 0.000 1.212 353 E HN 0.263 nan 8.360 nan 0.000 0.415 354 T N 0.038 114.517 114.554 -0.125 0.000 2.948 354 T HA 0.678 5.027 4.350 -0.001 0.000 0.285 354 T C 0.483 175.187 174.700 0.007 0.000 1.019 354 T CA -0.261 61.783 62.100 -0.093 0.000 1.013 354 T CB 1.241 70.096 68.868 -0.022 0.000 1.117 354 T HN 0.660 nan 8.240 nan 0.000 0.533 355 T N 0.072 114.659 114.554 0.054 0.000 2.788 355 T HA 0.522 4.872 4.350 -0.001 0.000 0.280 355 T C 0.306 175.097 174.700 0.152 0.000 0.984 355 T CA -0.822 61.343 62.100 0.109 0.000 0.972 355 T CB 0.442 69.409 68.868 0.165 0.000 1.039 355 T HN 0.647 nan 8.240 nan 0.000 0.530 356 S N 0.362 116.162 115.700 0.167 0.000 2.646 356 S HA 0.679 5.149 4.470 -0.001 0.000 0.276 356 S C -1.055 173.732 174.600 0.312 0.000 1.222 356 S CA -0.658 57.667 58.200 0.207 0.000 1.014 356 S CB 0.459 63.749 63.200 0.150 0.000 0.991 356 S HN 0.655 nan 8.310 nan 0.000 0.533 357 F N 0.962 121.010 119.950 0.163 0.000 2.591 357 F HA 0.555 5.082 4.527 -0.000 0.000 0.309 357 F C -0.666 175.288 175.800 0.257 0.000 1.098 357 F CA -0.329 57.792 58.000 0.202 0.000 0.937 357 F CB 1.556 40.678 39.000 0.204 0.000 1.250 357 F HN 0.461 nan 8.300 nan 0.000 0.447 358 T N 6.465 120.708 114.554 -0.518 0.000 2.856 358 T HA 0.764 5.114 4.350 -0.001 0.000 0.283 358 T C -1.189 173.131 174.700 -0.632 0.000 1.008 358 T CA -0.211 61.628 62.100 -0.434 0.000 0.997 358 T CB 1.290 70.036 68.868 -0.204 0.000 0.992 358 T HN 0.514 nan 8.240 nan 0.000 0.454 359 F N -0.792 118.927 119.950 -0.385 0.000 2.923 359 F HA 0.870 5.397 4.527 -0.001 0.000 0.323 359 F C -0.532 175.276 175.800 0.013 0.000 1.189 359 F CA -1.326 56.569 58.000 -0.175 0.000 0.930 359 F CB 0.917 39.921 39.000 0.007 0.000 1.414 359 F HN 0.591 nan 8.300 nan 0.000 0.496 360 S N -0.373 115.449 115.700 0.204 0.000 2.651 360 S HA 0.889 5.358 4.470 -0.001 0.000 0.279 360 S C -1.729 173.033 174.600 0.269 0.000 1.148 360 S CA -0.601 57.606 58.200 0.012 0.000 0.837 360 S CB 2.263 65.431 63.200 -0.053 0.000 1.138 360 S HN 1.577 nan 8.310 nan 0.000 0.478 361 Y N -1.427 118.881 120.300 0.013 0.000 2.609 361 Y HA 0.739 5.289 4.550 -0.001 0.000 0.336 361 Y C -1.197 174.689 175.900 -0.024 0.000 1.129 361 Y CA -1.653 56.413 58.100 -0.056 0.000 1.040 361 Y CB 0.555 38.647 38.460 -0.613 0.000 1.310 361 Y HN 0.695 nan 8.280 nan 0.000 0.460 362 I N 3.002 123.750 120.570 0.297 0.000 2.471 362 I HA 0.476 4.646 4.170 -0.001 0.000 0.286 362 I C 0.518 176.722 176.117 0.145 0.000 1.079 362 I CA -0.407 60.957 61.300 0.107 0.000 1.398 362 I CB 0.938 38.937 38.000 -0.001 0.000 1.403 362 I HN 0.833 nan 8.210 nan 0.000 0.530 363 A N 4.891 127.703 122.820 -0.013 0.000 2.322 363 A HA 0.191 4.511 4.320 -0.001 0.000 0.269 363 A C 0.877 178.454 177.584 -0.012 0.000 1.094 363 A CA -0.389 51.632 52.037 -0.026 0.000 0.807 363 A CB 0.978 19.877 19.000 -0.168 0.000 1.047 363 A HN 0.761 nan 8.150 nan 0.000 0.487 364 Q N 0.618 120.416 119.800 -0.003 0.000 2.079 364 Q HA -0.049 4.290 4.340 -0.001 0.000 0.200 364 Q C 0.438 176.436 176.000 -0.004 0.000 0.974 364 Q CA 2.168 57.983 55.803 0.019 0.000 0.840 364 Q CB 0.045 28.791 28.738 0.013 0.000 0.898 364 Q HN 0.833 nan 8.270 nan 0.000 0.430 365 E N 0.000 120.175 120.200 -0.042 0.000 2.725 365 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 365 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440