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 3my0_1_I DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQRTVA DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMXXXXX XXQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEIFG TQGKPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVMHSQGS DYLDIGNNPR VGTKRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVNGIVE DYRPPFYDVV PNDPSFEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKIS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.285 176.300 -0.025 0.000 1.140 0 M CA 0.000 55.309 55.300 0.015 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 196 R N 0.905 121.385 120.500 -0.033 0.000 2.093 196 R HA 0.056 4.396 4.340 -0.001 0.000 0.224 196 R C 1.862 178.144 176.300 -0.030 0.000 1.101 196 R CA 1.899 57.984 56.100 -0.026 0.000 0.979 196 R CB -1.324 28.972 30.300 -0.007 0.000 0.877 196 R HN 0.109 nan 8.270 nan 0.000 0.441 197 T N 0.063 114.614 114.554 -0.005 0.000 3.118 197 T HA 0.062 4.411 4.350 -0.001 0.000 0.260 197 T C 1.764 176.484 174.700 0.032 0.000 1.139 197 T CA 1.150 63.274 62.100 0.039 0.000 1.085 197 T CB -0.275 68.651 68.868 0.096 0.000 0.934 197 T HN 0.269 nan 8.240 nan 0.000 0.518 198 V N 1.224 121.069 119.914 -0.114 0.000 2.331 198 V HA 0.053 4.173 4.120 -0.001 0.000 0.242 198 V C 2.954 178.926 176.094 -0.205 0.000 1.034 198 V CA 1.331 63.411 62.300 -0.366 0.000 1.027 198 V CB -1.367 30.006 31.823 -0.750 0.000 0.667 198 V HN 0.448 nan 8.190 nan 0.000 0.457 199 A N 0.601 123.352 122.820 -0.115 0.000 1.958 199 A HA -0.311 4.008 4.320 -0.001 0.000 0.221 199 A C 2.480 180.052 177.584 -0.019 0.000 1.178 199 A CA 3.177 55.214 52.037 -0.000 0.000 0.642 199 A CB -0.717 18.245 19.000 -0.063 0.000 0.816 199 A HN 0.573 nan 8.150 nan 0.000 0.453 200 R N -0.841 119.641 120.500 -0.031 0.000 2.100 200 R HA 0.036 4.375 4.340 -0.001 0.000 0.220 200 R C 2.043 178.380 176.300 0.063 0.000 1.091 200 R CA 1.515 57.608 56.100 -0.012 0.000 0.986 200 R CB -0.988 29.308 30.300 -0.007 0.000 0.888 200 R HN 0.793 nan 8.270 nan 0.000 0.444 201 Q N -0.193 119.680 119.800 0.121 0.000 2.269 201 Q HA 0.158 4.497 4.340 -0.001 0.000 0.201 201 Q C 0.326 176.461 176.000 0.225 0.000 0.946 201 Q CA 0.168 56.098 55.803 0.211 0.000 0.877 201 Q CB 0.344 29.308 28.738 0.376 0.000 0.963 201 Q HN 0.356 nan 8.270 nan 0.000 0.472 202 V N 1.944 121.970 119.914 0.188 0.000 2.540 202 V HA 0.048 4.167 4.120 -0.001 0.000 0.297 202 V C 0.088 176.263 176.094 0.134 0.000 1.024 202 V CA -0.029 62.372 62.300 0.169 0.000 1.105 202 V CB 0.566 32.454 31.823 0.108 0.000 0.938 202 V HN 0.204 nan 8.190 nan 0.000 0.482 203 A N 6.887 129.764 122.820 0.095 0.000 2.292 203 A HA 0.737 5.057 4.320 -0.001 0.000 0.319 203 A C -0.542 177.043 177.584 0.001 0.000 1.206 203 A CA -0.632 51.434 52.037 0.048 0.000 0.835 203 A CB 0.511 19.539 19.000 0.047 0.000 1.164 203 A HN 0.800 nan 8.150 nan 0.000 0.505 204 L N 3.478 124.667 121.223 -0.057 0.000 2.276 204 L HA 0.324 4.663 4.340 -0.001 0.000 0.286 204 L C 0.605 177.495 176.870 0.035 0.000 1.061 204 L CA -0.444 54.334 54.840 -0.103 0.000 0.807 204 L CB 1.440 43.230 42.059 -0.447 0.000 1.177 204 L HN 0.621 nan 8.230 nan 0.000 0.429 205 V N 1.390 121.388 119.914 0.141 0.000 2.854 205 V HA 0.161 4.281 4.120 -0.001 0.000 0.236 205 V C 0.295 176.526 176.094 0.228 0.000 1.157 205 V CA 0.304 62.688 62.300 0.141 0.000 1.187 205 V CB 0.506 32.356 31.823 0.046 0.000 0.949 205 V HN 0.797 nan 8.190 nan 0.000 0.488 206 E N -0.763 119.576 120.200 0.232 0.000 2.290 206 E HA 0.321 4.670 4.350 -0.001 0.000 0.274 206 E C -1.526 174.976 176.600 -0.163 0.000 0.889 206 E CA -0.515 55.916 56.400 0.052 0.000 0.760 206 E CB 2.137 31.830 29.700 -0.011 0.000 1.206 206 E HN 0.314 nan 8.360 nan 0.000 0.419 207 C N 5.493 124.365 119.300 -0.712 0.000 2.373 207 C HA 0.356 4.816 4.460 -0.001 0.000 0.354 207 C C 1.301 176.001 174.990 -0.482 0.000 1.249 207 C CA -0.179 58.165 59.018 -1.123 0.000 1.784 207 C CB -0.882 25.937 27.740 -1.535 0.000 2.408 207 C HN 0.609 nan 8.230 nan 0.000 0.542 208 V N 4.151 123.893 119.914 -0.288 0.000 3.578 208 V HA 0.584 4.703 4.120 -0.001 0.000 0.290 208 V C 0.714 176.773 176.094 -0.060 0.000 1.376 208 V CA 0.681 62.925 62.300 -0.092 0.000 1.083 208 V CB -0.451 31.411 31.823 0.064 0.000 0.911 208 V HN 1.086 nan 8.190 nan 0.000 0.433 209 G N -0.695 108.040 108.800 -0.109 0.000 2.732 209 G HA2 0.723 4.682 3.960 -0.001 0.000 0.296 209 G HA3 0.723 4.682 3.960 -0.001 0.000 0.296 209 G C -1.271 173.598 174.900 -0.052 0.000 1.448 209 G CA 0.042 45.135 45.100 -0.011 0.000 0.911 209 G HN 0.660 nan 8.290 nan 0.000 0.528 210 K N -0.644 119.714 120.400 -0.069 0.000 2.542 210 K HA 1.014 5.333 4.320 -0.001 0.000 0.259 210 K C -0.010 176.391 176.600 -0.332 0.000 0.932 210 K CA 0.031 56.192 56.287 -0.210 0.000 0.820 210 K CB 1.830 34.232 32.500 -0.163 0.000 1.345 210 K HN 2.509 nan 8.250 nan 0.000 0.432 211 G N -1.162 107.269 108.800 -0.615 0.000 2.427 211 G HA2 0.550 4.510 3.960 -0.001 0.000 0.306 211 G HA3 0.550 4.510 3.960 -0.001 0.000 0.306 211 G C 0.667 175.234 174.900 -0.556 0.000 1.280 211 G CA 0.934 45.682 45.100 -0.588 0.000 0.837 211 G HN 1.333 nan 8.290 nan 0.000 0.482 212 R N -1.256 119.065 120.500 -0.298 0.000 2.189 212 R HA 0.055 4.394 4.340 -0.001 0.000 0.223 212 R C 2.219 178.480 176.300 -0.066 0.000 1.092 212 R CA 2.577 58.609 56.100 -0.113 0.000 0.989 212 R CB -1.661 28.642 30.300 0.005 0.000 0.876 212 R HN 1.172 nan 8.270 nan 0.000 0.457 213 Y N -2.102 118.213 120.300 0.024 0.000 2.509 213 Y HA 0.363 4.912 4.550 -0.001 0.000 0.293 213 Y C 1.222 177.103 175.900 -0.032 0.000 1.133 213 Y CA -0.200 57.908 58.100 0.014 0.000 1.283 213 Y CB -0.218 38.220 38.460 -0.036 0.000 1.001 213 Y HN 0.521 nan 8.280 nan 0.000 0.555 214 G N -0.139 108.485 108.800 -0.292 0.000 2.253 214 G HA2 0.024 3.983 3.960 -0.001 0.000 0.190 214 G HA3 0.024 3.983 3.960 -0.001 0.000 0.190 214 G C -1.342 173.417 174.900 -0.235 0.000 1.274 214 G CA -0.387 44.640 45.100 -0.121 0.000 1.275 214 G HN 0.313 nan 8.290 nan 0.000 0.518 215 E N -1.253 118.962 120.200 0.025 0.000 2.356 215 E HA 0.577 4.927 4.350 -0.001 0.000 0.275 215 E C -1.378 175.332 176.600 0.184 0.000 0.904 215 E CA -0.820 55.625 56.400 0.075 0.000 0.757 215 E CB 3.161 32.938 29.700 0.128 0.000 1.232 215 E HN 0.436 nan 8.360 nan 0.000 0.442 216 V N 1.919 121.911 119.914 0.131 0.000 2.495 216 V HA 0.443 4.563 4.120 -0.001 0.000 0.298 216 V C -1.181 174.933 176.094 0.033 0.000 1.031 216 V CA -0.689 61.681 62.300 0.118 0.000 0.871 216 V CB 0.856 32.735 31.823 0.094 0.000 0.988 216 V HN 0.593 nan 8.190 nan 0.000 0.432 217 W N 2.864 124.121 121.300 -0.073 0.000 2.706 217 W HA 0.675 5.335 4.660 -0.001 0.000 0.346 217 W C 0.201 176.651 176.519 -0.116 0.000 1.071 217 W CA -0.764 56.523 57.345 -0.097 0.000 1.206 217 W CB 1.436 30.792 29.460 -0.172 0.000 1.413 217 W HN 0.398 nan 8.180 nan 0.000 0.542 218 R N 1.445 121.976 120.500 0.052 0.000 2.308 218 R HA 0.648 4.987 4.340 -0.001 0.000 0.305 218 R C 0.079 176.303 176.300 -0.127 0.000 1.053 218 R CA -0.084 55.849 56.100 -0.278 0.000 0.957 218 R CB 0.308 30.290 30.300 -0.529 0.000 1.022 218 R HN 0.707 nan 8.270 nan 0.000 0.461 219 G N 3.436 112.132 108.800 -0.173 0.000 2.533 219 G HA2 0.514 4.473 3.960 -0.001 0.000 0.304 219 G HA3 0.514 4.473 3.960 -0.001 0.000 0.304 219 G C -1.486 173.381 174.900 -0.056 0.000 1.263 219 G CA -0.820 44.233 45.100 -0.078 0.000 0.964 219 G HN 0.485 nan 8.290 nan 0.000 0.479 220 L N 0.548 121.775 121.223 0.006 0.000 2.296 220 L HA 0.558 4.897 4.340 -0.001 0.000 0.286 220 L C -1.255 175.697 176.870 0.137 0.000 1.023 220 L CA -0.719 54.147 54.840 0.043 0.000 0.812 220 L CB 1.833 43.905 42.059 0.022 0.000 1.223 220 L HN 0.635 nan 8.230 nan 0.000 0.421 221 W N 4.573 125.818 121.300 -0.091 0.000 2.587 221 W HA 0.378 5.037 4.660 -0.001 0.000 0.324 221 W C -0.100 176.339 176.519 -0.132 0.000 1.008 221 W CA -0.655 56.581 57.345 -0.182 0.000 1.265 221 W CB 0.292 29.607 29.460 -0.241 0.000 1.328 221 W HN 0.612 nan 8.180 nan 0.000 0.432 222 H N 4.762 123.494 119.070 -0.563 0.000 2.506 222 H HA -0.178 4.378 4.556 -0.001 0.000 0.323 222 H C 1.495 176.632 175.328 -0.319 0.000 1.076 222 H CA 1.177 56.888 56.048 -0.562 0.000 1.108 222 H CB -0.986 28.203 29.762 -0.955 0.000 1.569 222 H HN 1.129 nan 8.280 nan 0.000 0.399 223 G N -0.363 108.397 108.800 -0.067 0.000 2.458 223 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.237 223 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.237 223 G C 0.251 175.140 174.900 -0.019 0.000 1.113 223 G CA 0.689 45.764 45.100 -0.042 0.000 0.655 223 G HN 0.553 nan 8.290 nan 0.000 0.513 224 E N 0.980 121.175 120.200 -0.008 0.000 2.318 224 E HA 0.665 5.014 4.350 -0.001 0.000 0.265 224 E C 0.019 176.655 176.600 0.060 0.000 1.069 224 E CA -0.046 56.376 56.400 0.037 0.000 0.893 224 E CB 1.146 30.891 29.700 0.075 0.000 1.076 224 E HN 0.191 nan 8.360 nan 0.000 0.414 225 S N 0.481 116.210 115.700 0.047 0.000 2.508 225 S HA 0.525 4.995 4.470 -0.001 0.000 0.284 225 S C -0.541 174.090 174.600 0.051 0.000 1.192 225 S CA -0.849 57.352 58.200 0.001 0.000 1.070 225 S CB 0.699 63.888 63.200 -0.018 0.000 1.004 225 S HN 0.396 nan 8.310 nan 0.000 0.493 226 V N -0.021 119.891 119.914 -0.004 0.000 3.040 226 V HA 1.005 5.125 4.120 -0.001 0.000 0.312 226 V C -0.357 175.742 176.094 0.009 0.000 1.115 226 V CA -1.402 60.925 62.300 0.044 0.000 0.998 226 V CB 1.437 33.269 31.823 0.014 0.000 1.042 226 V HN 0.884 nan 8.190 nan 0.000 0.433 227 A N 2.026 124.907 122.820 0.101 0.000 2.290 227 A HA 0.810 5.129 4.320 -0.001 0.000 0.310 227 A C -0.490 177.105 177.584 0.018 0.000 1.202 227 A CA -0.592 51.524 52.037 0.132 0.000 0.837 227 A CB 1.122 20.247 19.000 0.209 0.000 1.139 227 A HN 1.387 nan 8.150 nan 0.000 0.509 228 V N 3.634 123.535 119.914 -0.022 0.000 2.326 228 V HA 0.283 4.402 4.120 -0.001 0.000 0.281 228 V C 0.200 176.239 176.094 -0.091 0.000 1.015 228 V CA -0.588 61.624 62.300 -0.146 0.000 0.823 228 V CB 1.204 32.770 31.823 -0.428 0.000 1.009 228 V HN 0.897 nan 8.190 nan 0.000 0.436 229 K N 5.777 126.164 120.400 -0.021 0.000 2.267 229 K HA 0.517 4.836 4.320 -0.001 0.000 0.282 229 K C -0.702 175.905 176.600 0.012 0.000 1.078 229 K CA -0.419 55.861 56.287 -0.012 0.000 0.903 229 K CB 0.540 33.006 32.500 -0.056 0.000 1.111 229 K HN 0.630 nan 8.250 nan 0.000 0.475 230 I N 5.820 126.373 120.570 -0.028 0.000 2.304 230 I HA 0.181 4.351 4.170 -0.001 0.000 0.291 230 I C -0.195 176.029 176.117 0.177 0.000 1.018 230 I CA -0.638 60.708 61.300 0.076 0.000 1.260 230 I CB 0.456 38.458 38.000 0.003 0.000 1.390 230 I HN 0.447 nan 8.210 nan 0.000 0.475 231 F N 3.893 123.949 119.950 0.177 0.000 2.382 231 F HA 0.237 4.764 4.527 -0.001 0.000 0.331 231 F C 1.218 177.091 175.800 0.120 0.000 1.121 231 F CA -0.213 57.898 58.000 0.185 0.000 1.183 231 F CB 1.237 40.358 39.000 0.201 0.000 1.207 231 F HN 0.474 nan 8.300 nan 0.000 0.555 232 S N 0.293 116.159 115.700 0.276 0.000 2.617 232 S HA 0.164 4.634 4.470 -0.001 0.000 0.269 232 S C 0.822 175.523 174.600 0.168 0.000 1.292 232 S CA -0.629 57.670 58.200 0.166 0.000 1.010 232 S CB 1.410 64.669 63.200 0.100 0.000 0.944 232 S HN 0.606 nan 8.310 nan 0.000 0.536 233 S N 1.286 117.047 115.700 0.102 0.000 2.399 233 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 233 S C 2.392 177.042 174.600 0.083 0.000 1.022 233 S CA 1.327 59.571 58.200 0.073 0.000 0.983 233 S CB -0.802 62.425 63.200 0.044 0.000 0.803 233 S HN 0.914 nan 8.310 nan 0.000 0.480 234 R N 0.972 121.528 120.500 0.093 0.000 2.316 234 R HA 0.095 4.434 4.340 -0.001 0.000 0.202 234 R C 1.169 177.550 176.300 0.135 0.000 1.029 234 R CA 1.381 57.537 56.100 0.094 0.000 1.018 234 R CB -0.699 29.649 30.300 0.080 0.000 0.888 234 R HN 0.337 nan 8.270 nan 0.000 0.471 235 D N -1.083 119.432 120.400 0.193 0.000 2.599 235 D HA 0.118 4.757 4.640 -0.001 0.000 0.249 235 D C 0.737 177.219 176.300 0.303 0.000 1.313 235 D CA -0.196 53.970 54.000 0.277 0.000 0.815 235 D CB 0.164 41.193 40.800 0.382 0.000 1.077 235 D HN 0.562 nan 8.370 nan 0.000 0.492 236 E N -0.179 120.137 120.200 0.192 0.000 2.160 236 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 236 E C 1.522 178.245 176.600 0.205 0.000 0.991 236 E CA 0.919 57.403 56.400 0.140 0.000 0.810 236 E CB 0.212 29.948 29.700 0.060 0.000 0.742 236 E HN 0.450 nan 8.360 nan 0.000 0.466 237 Q N -0.050 119.858 119.800 0.180 0.000 2.297 237 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 237 Q C 2.180 178.305 176.000 0.208 0.000 0.962 237 Q CA 0.692 56.613 55.803 0.195 0.000 0.879 237 Q CB 0.164 28.980 28.738 0.131 0.000 0.947 237 Q HN 0.129 nan 8.270 nan 0.000 0.462 238 S N 0.503 116.327 115.700 0.205 0.000 2.368 238 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 238 S C 1.261 175.898 174.600 0.063 0.000 1.029 238 S CA 0.825 59.147 58.200 0.202 0.000 0.988 238 S CB -0.333 63.099 63.200 0.386 0.000 0.838 238 S HN 0.584 nan 8.310 nan 0.000 0.462 239 W N 1.510 122.539 121.300 -0.452 0.000 2.342 239 W HA -0.173 4.486 4.660 -0.001 0.000 0.297 239 W C 1.770 178.159 176.519 -0.217 0.000 1.213 239 W CA 1.124 58.002 57.345 -0.779 0.000 1.251 239 W CB -0.475 28.337 29.460 -1.079 0.000 1.136 239 W HN 0.267 nan 8.180 nan 0.000 0.526 240 F N 1.647 121.541 119.950 -0.093 0.000 2.113 240 F HA -0.122 4.404 4.527 -0.001 0.000 0.297 240 F C 2.620 178.237 175.800 -0.305 0.000 1.103 240 F CA 2.377 60.224 58.000 -0.255 0.000 1.248 240 F CB -0.907 38.117 39.000 0.041 0.000 0.999 240 F HN -0.196 nan 8.300 nan 0.000 0.475 241 R N 0.848 121.256 120.500 -0.153 0.000 2.081 241 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 241 R C 2.237 178.339 176.300 -0.330 0.000 1.131 241 R CA 2.141 58.101 56.100 -0.232 0.000 0.960 241 R CB -0.845 29.409 30.300 -0.077 0.000 0.856 241 R HN 0.478 nan 8.270 nan 0.000 0.436 242 E N -1.412 118.623 120.200 -0.275 0.000 2.107 242 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 242 E C 1.361 177.770 176.600 -0.318 0.000 0.982 242 E CA 1.600 57.857 56.400 -0.238 0.000 0.809 242 E CB 0.081 29.776 29.700 -0.007 0.000 0.756 242 E HN 0.386 nan 8.360 nan 0.000 0.459 243 T N 0.691 114.924 114.554 -0.535 0.000 2.777 243 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 243 T C 1.636 176.003 174.700 -0.556 0.000 1.040 243 T CA 1.152 62.882 62.100 -0.617 0.000 1.141 243 T CB -0.185 68.068 68.868 -1.026 0.000 0.868 243 T HN 0.233 nan 8.240 nan 0.000 0.444 244 E N 0.711 120.531 120.200 -0.635 0.000 2.038 244 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 244 E C 2.257 178.619 176.600 -0.396 0.000 1.000 244 E CA 1.162 57.243 56.400 -0.531 0.000 0.803 244 E CB -0.223 29.119 29.700 -0.597 0.000 0.750 244 E HN 0.463 nan 8.360 nan 0.000 0.448 245 I N 0.051 120.380 120.570 -0.402 0.000 2.226 245 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 245 I C 2.247 178.130 176.117 -0.390 0.000 1.100 245 I CA 1.107 62.180 61.300 -0.379 0.000 1.374 245 I CB -0.340 37.401 38.000 -0.430 0.000 1.057 245 I HN 0.183 nan 8.210 nan 0.000 0.413 246 Y N 1.021 121.023 120.300 -0.497 0.000 2.352 246 Y HA -0.132 4.417 4.550 -0.001 0.000 0.292 246 Y C 2.341 177.861 175.900 -0.633 0.000 1.136 246 Y CA 1.004 58.686 58.100 -0.697 0.000 1.227 246 Y CB -0.492 37.145 38.460 -1.371 0.000 0.991 246 Y HN 0.240 nan 8.280 nan 0.000 0.545 247 N N -1.647 116.833 118.700 -0.367 0.000 2.446 247 N HA -0.042 4.697 4.740 -0.001 0.000 0.179 247 N C 1.336 176.763 175.510 -0.139 0.000 1.054 247 N CA 1.158 54.084 53.050 -0.207 0.000 0.905 247 N CB 0.078 38.458 38.487 -0.178 0.000 0.973 247 N HN 0.250 nan 8.380 nan 0.000 0.448 248 T N -0.340 114.114 114.554 -0.167 0.000 2.978 248 T HA 0.216 4.566 4.350 -0.001 0.000 0.248 248 T C 0.493 175.127 174.700 -0.111 0.000 1.018 248 T CA 0.071 62.091 62.100 -0.133 0.000 1.026 248 T CB 1.066 69.837 68.868 -0.161 0.000 1.032 248 T HN -0.200 nan 8.240 nan 0.000 0.485 249 V N 2.920 122.758 119.914 -0.126 0.000 2.417 249 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 249 V C -0.529 175.533 176.094 -0.053 0.000 1.024 249 V CA -1.052 61.185 62.300 -0.105 0.000 0.861 249 V CB 1.701 33.436 31.823 -0.147 0.000 0.985 249 V HN 0.214 nan 8.190 nan 0.000 0.436 250 L N 5.689 126.897 121.223 -0.025 0.000 2.536 250 L HA 0.203 4.542 4.340 -0.001 0.000 0.282 250 L C 0.499 177.407 176.870 0.064 0.000 1.174 250 L CA 0.792 55.647 54.840 0.025 0.000 0.989 250 L CB 0.027 42.101 42.059 0.025 0.000 1.311 250 L HN 0.651 nan 8.230 nan 0.000 0.455 251 L N 3.317 124.603 121.223 0.105 0.000 2.817 251 L HA 0.358 4.697 4.340 -0.001 0.000 0.248 251 L C 0.972 178.005 176.870 0.272 0.000 1.133 251 L CA 0.075 55.024 54.840 0.181 0.000 0.935 251 L CB -0.131 41.982 42.059 0.089 0.000 1.266 251 L HN 0.520 nan 8.230 nan 0.000 0.535 252 R N 0.561 121.184 120.500 0.204 0.000 2.566 252 R HA 0.139 4.479 4.340 -0.001 0.000 0.273 252 R C -0.290 176.107 176.300 0.162 0.000 0.981 252 R CA 0.582 56.789 56.100 0.178 0.000 1.091 252 R CB -0.143 30.235 30.300 0.130 0.000 0.924 252 R HN 0.168 nan 8.270 nan 0.000 0.411 253 H N 1.154 120.218 119.070 -0.010 0.000 3.139 253 H HA -0.002 4.553 4.556 -0.001 0.000 0.325 253 H C -0.318 174.986 175.328 -0.041 0.000 1.146 253 H CA -0.540 55.420 56.048 -0.147 0.000 1.351 253 H CB 1.457 30.925 29.762 -0.490 0.000 2.005 253 H HN 0.623 nan 8.280 nan 0.000 0.517 254 D N 2.440 122.619 120.400 -0.368 0.000 2.203 254 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 254 D C 0.318 176.642 176.300 0.040 0.000 0.997 254 D CA 1.520 55.429 54.000 -0.151 0.000 0.863 254 D CB 0.172 40.826 40.800 -0.243 0.000 0.928 254 D HN 0.518 nan 8.370 nan 0.000 0.458 255 N N -0.449 118.407 118.700 0.262 0.000 2.320 255 N HA 0.268 5.007 4.740 -0.001 0.000 0.237 255 N C -0.367 175.288 175.510 0.242 0.000 1.129 255 N CA -0.040 53.165 53.050 0.259 0.000 0.854 255 N CB 0.956 39.611 38.487 0.280 0.000 1.083 255 N HN 0.099 nan 8.380 nan 0.000 0.504 256 I N 0.750 121.467 120.570 0.246 0.000 2.619 256 I HA 0.201 4.371 4.170 -0.001 0.000 0.292 256 I C -0.829 175.432 176.117 0.239 0.000 1.100 256 I CA -1.218 60.220 61.300 0.230 0.000 1.043 256 I CB 2.279 40.423 38.000 0.240 0.000 1.239 256 I HN -0.056 nan 8.210 nan 0.000 0.420 257 L N 5.445 126.819 121.223 0.252 0.000 2.559 257 L HA 0.294 4.633 4.340 -0.001 0.000 0.274 257 L C 0.705 177.678 176.870 0.171 0.000 1.205 257 L CA 0.559 55.547 54.840 0.248 0.000 0.907 257 L CB 0.346 42.550 42.059 0.241 0.000 1.153 257 L HN 0.683 nan 8.230 nan 0.000 0.490 258 G N 4.880 113.687 108.800 0.012 0.000 2.378 258 G HA2 0.196 4.156 3.960 -0.001 0.000 0.255 258 G HA3 0.196 4.156 3.960 -0.001 0.000 0.255 258 G C -0.840 173.776 174.900 -0.473 0.000 1.270 258 G CA -0.456 44.441 45.100 -0.338 0.000 0.876 258 G HN 0.659 nan 8.290 nan 0.000 0.521 259 F N 2.955 122.575 119.950 -0.550 0.000 2.408 259 F HA 0.560 5.087 4.527 -0.001 0.000 0.344 259 F C 0.773 176.325 175.800 -0.413 0.000 1.112 259 F CA -0.921 56.686 58.000 -0.654 0.000 1.096 259 F CB 1.115 39.563 39.000 -0.920 0.000 1.129 259 F HN 0.306 nan 8.300 nan 0.000 0.486 260 I N 3.707 123.622 120.570 -1.091 0.000 3.443 260 I HA 0.424 4.593 4.170 -0.001 0.000 0.277 260 I C 0.386 175.864 176.117 -1.064 0.000 1.169 260 I CA 0.093 60.891 61.300 -0.837 0.000 1.419 260 I CB 0.401 38.079 38.000 -0.537 0.000 1.331 260 I HN 0.651 nan 8.210 nan 0.000 0.458 261 A N -0.234 121.860 122.820 -1.209 0.000 2.586 261 A HA 0.710 5.029 4.320 -0.001 0.000 0.290 261 A C -1.178 176.217 177.584 -0.315 0.000 1.086 261 A CA -0.332 51.277 52.037 -0.713 0.000 0.665 261 A CB 1.759 20.541 19.000 -0.364 0.000 1.279 261 A HN -0.057 nan 8.150 nan 0.000 0.423 262 S N -0.932 114.819 115.700 0.084 0.000 2.571 262 S HA 0.747 5.216 4.470 -0.001 0.000 0.284 262 S C -0.763 174.025 174.600 0.314 0.000 1.128 262 S CA 0.757 59.145 58.200 0.314 0.000 0.970 262 S CB 1.217 64.596 63.200 0.298 0.000 1.039 262 S HN 1.883 nan 8.310 nan 0.000 0.485 263 D N 2.568 123.221 120.400 0.422 0.000 2.579 263 D HA 0.790 5.430 4.640 -0.001 0.000 0.257 263 D C -0.656 175.736 176.300 0.154 0.000 1.176 263 D CA -0.496 53.642 54.000 0.229 0.000 0.914 263 D CB 1.842 42.657 40.800 0.025 0.000 1.431 263 D HN 0.665 nan 8.370 nan 0.000 0.454 273 L N 0.914 122.068 121.223 -0.115 0.000 2.305 273 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 273 L C -1.088 175.930 176.870 0.246 0.000 1.013 273 L CA -0.088 54.501 54.840 -0.419 0.000 0.819 273 L CB 0.321 41.712 42.059 -1.114 0.000 1.227 273 L HN 0.493 nan 8.230 nan 0.000 0.417 274 W N 4.135 125.471 121.300 0.060 0.000 2.689 274 W HA 0.709 5.368 4.660 -0.001 0.000 0.340 274 W C -0.766 176.077 176.519 0.539 0.000 1.060 274 W CA -0.975 56.547 57.345 0.295 0.000 1.218 274 W CB 1.662 31.207 29.460 0.142 0.000 1.410 274 W HN 0.226 nan 8.180 nan 0.000 0.528 275 L N 3.941 125.577 121.223 0.688 0.000 2.376 275 L HA 0.601 4.941 4.340 -0.001 0.000 0.275 275 L C -1.082 175.929 176.870 0.235 0.000 0.987 275 L CA -0.377 54.769 54.840 0.510 0.000 0.828 275 L CB 0.930 43.380 42.059 0.653 0.000 1.249 275 L HN 0.278 nan 8.230 nan 0.000 0.409 276 I N 4.268 124.874 120.570 0.061 0.000 2.377 276 I HA 0.666 4.835 4.170 -0.001 0.000 0.293 276 I C 0.186 176.171 176.117 -0.220 0.000 0.987 276 I CA -0.112 61.137 61.300 -0.085 0.000 1.185 276 I CB 1.975 39.890 38.000 -0.141 0.000 1.341 276 I HN 0.722 nan 8.210 nan 0.000 0.455 277 T N 0.192 114.661 114.554 -0.142 0.000 2.778 277 T HA 0.452 4.801 4.350 -0.001 0.000 0.293 277 T C -0.315 174.346 174.700 -0.064 0.000 1.144 277 T CA -0.929 61.063 62.100 -0.180 0.000 1.010 277 T CB 0.752 69.565 68.868 -0.091 0.000 1.325 277 T HN 0.500 nan 8.240 nan 0.000 0.515 278 H N -0.565 118.449 119.070 -0.093 0.000 2.929 278 H HA 0.261 4.816 4.556 -0.001 0.000 0.358 278 H C -1.036 174.179 175.328 -0.189 0.000 1.111 278 H CA -0.110 55.854 56.048 -0.141 0.000 1.409 278 H CB 0.297 29.950 29.762 -0.182 0.000 1.373 278 H HN 0.543 nan 8.280 nan 0.000 0.610 279 Y N 1.363 121.532 120.300 -0.218 0.000 2.360 279 Y HA 0.236 4.786 4.550 -0.001 0.000 0.337 279 Y C -0.867 174.773 175.900 -0.432 0.000 1.039 279 Y CA -0.910 57.051 58.100 -0.232 0.000 1.109 279 Y CB 0.825 39.230 38.460 -0.092 0.000 1.201 279 Y HN 0.624 nan 8.280 nan 0.000 0.458 280 H N 4.298 123.010 119.070 -0.596 0.000 2.646 280 H HA 0.254 4.810 4.556 -0.001 0.000 0.328 280 H C 0.496 175.375 175.328 -0.748 0.000 0.998 280 H CA -0.579 55.171 56.048 -0.496 0.000 1.225 280 H CB 1.655 31.270 29.762 -0.244 0.000 1.457 280 H HN 0.797 nan 8.280 nan 0.000 0.505 281 E N 1.542 121.477 120.200 -0.442 0.000 2.118 281 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 281 E C 0.773 177.302 176.600 -0.119 0.000 0.992 281 E CA 1.087 57.316 56.400 -0.285 0.000 0.804 281 E CB 0.077 29.697 29.700 -0.134 0.000 0.741 281 E HN 0.731 nan 8.360 nan 0.000 0.458 282 H N -0.275 118.760 119.070 -0.058 0.000 2.521 282 H HA 0.003 4.559 4.556 -0.001 0.000 0.286 282 H C 1.253 176.585 175.328 0.007 0.000 1.034 282 H CA -0.017 56.041 56.048 0.017 0.000 1.278 282 H CB 0.143 29.895 29.762 -0.017 0.000 1.386 282 H HN 0.262 nan 8.280 nan 0.000 0.567 283 G N 0.235 109.058 108.800 0.037 0.000 2.553 283 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.242 283 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.242 283 G C 0.137 175.053 174.900 0.027 0.000 1.277 283 G CA -0.121 44.987 45.100 0.014 0.000 0.910 283 G HN 0.533 nan 8.290 nan 0.000 0.576 284 S N -0.673 115.051 115.700 0.041 0.000 2.624 284 S HA 0.495 4.964 4.470 -0.001 0.000 0.263 284 S C 1.502 176.136 174.600 0.057 0.000 1.287 284 S CA 0.282 58.499 58.200 0.028 0.000 0.990 284 S CB 1.498 64.717 63.200 0.032 0.000 0.950 284 S HN 1.735 nan 8.310 nan 0.000 0.561 285 L N 0.517 121.755 121.223 0.026 0.000 2.079 285 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 285 L C 2.119 179.041 176.870 0.086 0.000 1.081 285 L CA 1.754 56.627 54.840 0.055 0.000 0.752 285 L CB -1.371 40.691 42.059 0.006 0.000 0.896 285 L HN 0.861 nan 8.230 nan 0.000 0.433 286 Y N 0.475 120.743 120.300 -0.055 0.000 2.081 286 Y HA -0.319 4.231 4.550 -0.001 0.000 0.280 286 Y C 2.349 178.114 175.900 -0.225 0.000 1.163 286 Y CA 2.300 60.308 58.100 -0.153 0.000 1.135 286 Y CB -0.304 38.105 38.460 -0.086 0.000 0.970 286 Y HN 0.323 nan 8.280 nan 0.000 0.498 287 D N -0.451 119.996 120.400 0.078 0.000 2.097 287 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 287 D C 2.051 178.314 176.300 -0.061 0.000 0.989 287 D CA 1.618 55.621 54.000 0.005 0.000 0.827 287 D CB -0.763 40.096 40.800 0.098 0.000 0.966 287 D HN 0.398 nan 8.370 nan 0.000 0.456 288 F N 1.620 121.482 119.950 -0.148 0.000 2.102 288 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 288 F C 2.272 177.948 175.800 -0.206 0.000 1.105 288 F CA 1.035 58.932 58.000 -0.172 0.000 1.239 288 F CB -0.352 38.554 39.000 -0.157 0.000 0.991 288 F HN -0.139 nan 8.300 nan 0.000 0.474 289 L N -0.271 120.864 121.223 -0.147 0.000 2.265 289 L HA -0.212 4.128 4.340 -0.001 0.000 0.215 289 L C 2.359 179.008 176.870 -0.369 0.000 1.117 289 L CA 1.125 55.820 54.840 -0.242 0.000 0.782 289 L CB -0.785 41.214 42.059 -0.099 0.000 0.914 289 L HN 0.256 nan 8.230 nan 0.000 0.441 290 Q N 0.527 120.018 119.800 -0.515 0.000 2.020 290 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 290 Q C 2.399 178.230 176.000 -0.282 0.000 0.982 290 Q CA 1.849 57.375 55.803 -0.461 0.000 0.838 290 Q CB -0.047 28.415 28.738 -0.461 0.000 0.899 290 Q HN 0.371 nan 8.270 nan 0.000 0.423 291 R N -0.960 119.367 120.500 -0.288 0.000 2.156 291 R HA 0.069 4.409 4.340 -0.001 0.000 0.207 291 R C 0.128 176.248 176.300 -0.301 0.000 1.040 291 R CA 0.304 56.258 56.100 -0.245 0.000 1.013 291 R CB 0.310 30.490 30.300 -0.200 0.000 0.931 291 R HN 0.143 nan 8.270 nan 0.000 0.465 292 Q N 1.780 121.301 119.800 -0.466 0.000 2.266 292 Q HA 0.213 4.552 4.340 -0.001 0.000 0.261 292 Q C -0.817 174.949 176.000 -0.391 0.000 0.985 292 Q CA -0.231 55.253 55.803 -0.532 0.000 0.873 292 Q CB 2.236 30.332 28.738 -1.070 0.000 1.306 292 Q HN 0.329 nan 8.270 nan 0.000 0.447 293 T N -0.669 113.722 114.554 -0.271 0.000 2.929 293 T HA 0.744 5.094 4.350 -0.001 0.000 0.284 293 T C 0.004 174.616 174.700 -0.146 0.000 1.014 293 T CA -0.753 61.238 62.100 -0.181 0.000 1.051 293 T CB 0.731 69.520 68.868 -0.131 0.000 1.028 293 T HN 0.392 nan 8.240 nan 0.000 0.485 294 L N 2.077 123.243 121.223 -0.094 0.000 2.333 294 L HA 0.483 4.823 4.340 -0.001 0.000 0.280 294 L C 0.628 177.485 176.870 -0.022 0.000 1.004 294 L CA -1.056 53.761 54.840 -0.038 0.000 0.820 294 L CB 1.622 43.672 42.059 -0.015 0.000 1.247 294 L HN 0.844 nan 8.230 nan 0.000 0.416 295 E N 5.220 125.424 120.200 0.007 0.000 2.418 295 E HA 0.054 4.404 4.350 -0.001 0.000 0.261 295 E C -1.868 174.755 176.600 0.038 0.000 1.070 295 E CA -1.246 55.169 56.400 0.024 0.000 0.931 295 E CB 1.266 30.996 29.700 0.050 0.000 0.954 295 E HN 0.323 nan 8.360 nan 0.000 0.439 296 P HA -0.205 nan 4.420 nan 0.000 0.216 296 P C 0.995 178.333 177.300 0.062 0.000 1.153 296 P CA 1.906 65.024 63.100 0.031 0.000 0.858 296 P CB -0.114 31.601 31.700 0.026 0.000 0.789 297 H N -0.714 118.352 119.070 -0.006 0.000 2.319 297 H HA -0.167 4.388 4.556 -0.001 0.000 0.297 297 H C 1.780 177.112 175.328 0.006 0.000 1.097 297 H CA 1.619 57.667 56.048 -0.000 0.000 1.285 297 H CB -0.850 28.913 29.762 0.000 0.000 1.368 297 H HN -0.072 nan 8.280 nan 0.000 0.495 298 L N 0.431 121.686 121.223 0.053 0.000 2.072 298 L HA 0.080 4.419 4.340 -0.001 0.000 0.205 298 L C 2.485 179.341 176.870 -0.023 0.000 1.079 298 L CA 1.900 56.742 54.840 0.002 0.000 0.752 298 L CB -1.480 40.635 42.059 0.094 0.000 0.906 298 L HN 0.415 nan 8.230 nan 0.000 0.436 299 A N -0.422 122.395 122.820 -0.005 0.000 1.917 299 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 299 A C 2.325 179.887 177.584 -0.036 0.000 1.182 299 A CA 2.043 54.070 52.037 -0.016 0.000 0.633 299 A CB -0.933 18.053 19.000 -0.023 0.000 0.819 299 A HN 0.478 nan 8.150 nan 0.000 0.448 300 L N -1.147 120.043 121.223 -0.056 0.000 2.109 300 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 300 L C 2.707 179.528 176.870 -0.080 0.000 1.086 300 L CA 1.650 56.453 54.840 -0.061 0.000 0.760 300 L CB -0.613 41.406 42.059 -0.068 0.000 0.910 300 L HN 0.518 nan 8.230 nan 0.000 0.437 301 R N -0.136 120.281 120.500 -0.139 0.000 2.073 301 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 301 R C 2.353 178.609 176.300 -0.073 0.000 1.134 301 R CA 1.205 57.222 56.100 -0.138 0.000 0.952 301 R CB -0.096 30.082 30.300 -0.203 0.000 0.850 301 R HN 0.320 nan 8.270 nan 0.000 0.433 302 L N -0.063 121.123 121.223 -0.062 0.000 2.017 302 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 302 L C 2.714 179.582 176.870 -0.003 0.000 1.073 302 L CA 1.331 56.145 54.840 -0.045 0.000 0.745 302 L CB -0.634 41.401 42.059 -0.039 0.000 0.894 302 L HN 0.287 nan 8.230 nan 0.000 0.432 303 A N -0.522 122.300 122.820 0.002 0.000 1.933 303 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 303 A C 2.410 180.066 177.584 0.121 0.000 1.175 303 A CA 1.903 53.970 52.037 0.050 0.000 0.628 303 A CB -0.839 18.177 19.000 0.027 0.000 0.814 303 A HN 0.219 nan 8.150 nan 0.000 0.444 304 V N 0.667 120.615 119.914 0.057 0.000 2.379 304 V HA -0.166 3.954 4.120 -0.001 0.000 0.245 304 V C 2.820 178.952 176.094 0.064 0.000 1.044 304 V CA 2.766 65.097 62.300 0.052 0.000 1.036 304 V CB -0.405 31.423 31.823 0.009 0.000 0.664 304 V HN 0.782 nan 8.190 nan 0.000 0.453 305 S N 0.738 116.467 115.700 0.050 0.000 2.383 305 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 305 S C 2.159 176.823 174.600 0.106 0.000 1.026 305 S CA 1.242 59.477 58.200 0.058 0.000 0.981 305 S CB -0.705 62.504 63.200 0.016 0.000 0.818 305 S HN 0.777 nan 8.310 nan 0.000 0.472 306 A N 2.518 125.426 122.820 0.146 0.000 1.883 306 A HA 0.199 4.519 4.320 -0.001 0.000 0.217 306 A C 2.574 180.334 177.584 0.293 0.000 1.186 306 A CA 1.987 54.181 52.037 0.262 0.000 0.624 306 A CB -1.593 17.595 19.000 0.313 0.000 0.822 306 A HN 0.890 nan 8.150 nan 0.000 0.444 307 A N -1.150 121.831 122.820 0.268 0.000 1.978 307 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 307 A C 2.301 179.840 177.584 -0.076 0.000 1.170 307 A CA 1.735 53.759 52.037 -0.021 0.000 0.636 307 A CB -1.275 17.701 19.000 -0.040 0.000 0.810 307 A HN 0.613 nan 8.150 nan 0.000 0.448 308 C N -1.190 118.120 119.300 0.017 0.000 2.432 308 C HA 0.011 4.471 4.460 -0.001 0.000 0.277 308 C C 3.046 178.013 174.990 -0.038 0.000 1.249 308 C CA 0.662 59.693 59.018 0.023 0.000 1.725 308 C CB -1.607 26.209 27.740 0.126 0.000 2.028 308 C HN 0.704 nan 8.230 nan 0.000 0.477 309 G N 0.240 109.051 108.800 0.018 0.000 2.514 309 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 309 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 309 G C 1.502 176.383 174.900 -0.031 0.000 1.198 309 G CA 1.161 46.263 45.100 0.003 0.000 0.780 309 G HN 0.431 nan 8.290 nan 0.000 0.565 310 L N 1.358 122.530 121.223 -0.085 0.000 2.046 310 L HA 0.115 4.454 4.340 -0.001 0.000 0.208 310 L C 3.171 179.816 176.870 -0.376 0.000 1.077 310 L CA 2.085 56.750 54.840 -0.291 0.000 0.747 310 L CB -0.747 40.981 42.059 -0.552 0.000 0.896 310 L HN 0.273 nan 8.230 nan 0.000 0.432 311 A N -1.653 120.996 122.820 -0.284 0.000 1.908 311 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 311 A C 2.403 179.934 177.584 -0.089 0.000 1.181 311 A CA 1.844 53.767 52.037 -0.189 0.000 0.627 311 A CB -1.072 17.852 19.000 -0.127 0.000 0.818 311 A HN 0.706 nan 8.150 nan 0.000 0.445 312 H N -0.173 118.772 119.070 -0.208 0.000 2.353 312 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 312 H C 1.967 177.222 175.328 -0.121 0.000 1.090 312 H CA 1.744 57.658 56.048 -0.224 0.000 1.327 312 H CB -0.126 29.328 29.762 -0.513 0.000 1.383 312 H HN 0.425 nan 8.280 nan 0.000 0.508 313 L N -0.210 120.956 121.223 -0.096 0.000 2.017 313 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 313 L C 2.655 179.562 176.870 0.061 0.000 1.073 313 L CA 1.493 56.315 54.840 -0.030 0.000 0.745 313 L CB -0.642 41.487 42.059 0.116 0.000 0.894 313 L HN 0.458 nan 8.230 nan 0.000 0.432 314 H N -1.776 117.245 119.070 -0.082 0.000 2.428 314 H HA -0.001 4.555 4.556 -0.001 0.000 0.296 314 H C 0.729 176.035 175.328 -0.036 0.000 1.062 314 H CA 0.055 56.085 56.048 -0.030 0.000 1.350 314 H CB 0.436 30.157 29.762 -0.068 0.000 1.403 314 H HN 0.042 nan 8.280 nan 0.000 0.533 315 V N 2.292 122.216 119.914 0.016 0.000 2.530 315 V HA 0.006 4.126 4.120 -0.001 0.000 0.282 315 V C 0.046 176.026 176.094 -0.190 0.000 1.048 315 V CA -0.290 61.969 62.300 -0.068 0.000 0.997 315 V CB 1.292 33.072 31.823 -0.073 0.000 0.987 315 V HN 0.295 nan 8.190 nan 0.000 0.477 316 E N 5.477 125.520 120.200 -0.262 0.000 2.344 316 E HA 0.270 4.619 4.350 -0.001 0.000 0.270 316 E C -0.751 175.463 176.600 -0.643 0.000 1.021 316 E CA -0.295 55.821 56.400 -0.473 0.000 0.887 316 E CB 0.741 30.082 29.700 -0.599 0.000 0.997 316 E HN 0.675 nan 8.360 nan 0.000 0.429 317 I N 5.521 125.779 120.570 -0.519 0.000 2.321 317 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 317 I C -0.396 175.465 176.117 -0.426 0.000 0.998 317 I CA -0.534 60.516 61.300 -0.415 0.000 1.227 317 I CB 0.566 38.457 38.000 -0.181 0.000 1.368 317 I HN 0.469 nan 8.210 nan 0.000 0.466 318 F N 3.420 123.350 119.950 -0.033 0.000 2.294 318 F HA 0.805 5.331 4.527 -0.001 0.000 0.319 318 F C 1.129 176.914 175.800 -0.024 0.000 1.107 318 F CA -0.415 57.562 58.000 -0.037 0.000 1.094 318 F CB 0.182 39.162 39.000 -0.033 0.000 1.508 318 F HN 0.566 nan 8.300 nan 0.000 0.506 319 G N -0.488 108.428 108.800 0.193 0.000 2.699 319 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.686 319 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.686 319 G C 0.547 175.481 174.900 0.056 0.000 1.301 319 G CA -0.308 44.851 45.100 0.098 0.000 0.816 319 G HN 1.167 nan 8.290 nan 0.000 0.595 320 T N -2.486 112.090 114.554 0.037 0.000 2.685 320 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 320 T C 1.467 176.177 174.700 0.016 0.000 1.034 320 T CA 2.453 64.566 62.100 0.022 0.000 1.149 320 T CB -0.236 68.642 68.868 0.017 0.000 0.860 320 T HN 0.914 nan 8.240 nan 0.000 0.449 321 Q N 1.445 121.257 119.800 0.020 0.000 2.302 321 Q HA 0.512 4.851 4.340 -0.001 0.000 0.332 321 Q C 0.960 176.965 176.000 0.007 0.000 0.913 321 Q CA -0.521 55.290 55.803 0.013 0.000 1.098 321 Q CB 0.797 29.547 28.738 0.019 0.000 1.236 321 Q HN 0.586 nan 8.270 nan 0.000 0.436 322 G N 1.926 110.725 108.800 -0.002 0.000 2.479 322 G HA2 0.150 4.109 3.960 -0.001 0.000 0.275 322 G HA3 0.150 4.109 3.960 -0.001 0.000 0.275 322 G C -0.261 174.597 174.900 -0.070 0.000 1.421 322 G CA -0.229 44.847 45.100 -0.040 0.000 1.059 322 G HN 0.260 nan 8.290 nan 0.000 0.535 323 K N -0.281 120.038 120.400 -0.135 0.000 2.546 323 K HA 0.410 4.729 4.320 -0.001 0.000 0.264 323 K C -3.149 173.320 176.600 -0.219 0.000 0.937 323 K CA -1.602 54.591 56.287 -0.157 0.000 0.833 323 K CB 2.986 35.390 32.500 -0.160 0.000 1.378 323 K HN 0.285 nan 8.250 nan 0.000 0.432 324 P HA 0.090 nan 4.420 nan 0.000 0.275 324 P C -0.574 176.567 177.300 -0.265 0.000 1.266 324 P CA -0.381 62.565 63.100 -0.258 0.000 0.793 324 P CB 0.512 32.061 31.700 -0.250 0.000 1.074 325 A N 1.084 123.725 122.820 -0.298 0.000 2.440 325 A HA 0.430 4.750 4.320 -0.001 0.000 0.251 325 A C 0.199 177.718 177.584 -0.108 0.000 1.089 325 A CA -0.061 51.861 52.037 -0.192 0.000 0.779 325 A CB -0.870 18.015 19.000 -0.190 0.000 1.022 325 A HN 0.422 nan 8.150 nan 0.000 0.492 326 I N 1.492 122.117 120.570 0.092 0.000 2.498 326 I HA 0.551 4.721 4.170 -0.001 0.000 0.290 326 I C 0.322 176.561 176.117 0.204 0.000 1.032 326 I CA -0.328 61.048 61.300 0.127 0.000 1.073 326 I CB 2.187 40.180 38.000 -0.012 0.000 1.251 326 I HN 0.681 nan 8.210 nan 0.000 0.426 327 A N 4.159 127.070 122.820 0.150 0.000 2.317 327 A HA 0.400 4.719 4.320 -0.001 0.000 0.327 327 A C 0.474 178.106 177.584 0.080 0.000 1.178 327 A CA -0.421 51.613 52.037 -0.005 0.000 0.817 327 A CB 0.634 19.468 19.000 -0.276 0.000 1.189 327 A HN 0.902 nan 8.150 nan 0.000 0.489 328 H N 2.229 121.367 119.070 0.115 0.000 2.284 328 H HA -0.052 4.503 4.556 -0.001 0.000 0.304 328 H C 1.922 177.309 175.328 0.097 0.000 1.069 328 H CA 3.109 59.235 56.048 0.130 0.000 1.327 328 H CB 0.285 30.197 29.762 0.249 0.000 1.387 328 H HN 1.307 nan 8.280 nan 0.000 0.498 329 R N 0.222 120.917 120.500 0.325 0.000 3.840 329 R HA -0.180 4.159 4.340 -0.001 0.000 0.464 329 R C 0.468 176.954 176.300 0.310 0.000 0.986 329 R CA 1.757 58.004 56.100 0.246 0.000 1.305 329 R CB -2.979 27.371 30.300 0.083 0.000 1.950 329 R HN 0.533 nan 8.270 nan 0.000 0.526 330 D N -1.768 118.942 120.400 0.516 0.000 3.078 330 D HA 0.344 4.984 4.640 -0.001 0.000 0.363 330 D C -0.833 175.585 176.300 0.198 0.000 1.391 330 D CA -0.513 53.708 54.000 0.367 0.000 0.754 330 D CB -0.392 40.579 40.800 0.284 0.000 1.238 330 D HN 0.439 nan 8.370 nan 0.000 0.500 331 F N 2.676 122.595 119.950 -0.053 0.000 2.471 331 F HA 0.314 4.841 4.527 -0.001 0.000 0.365 331 F C 0.380 175.950 175.800 -0.382 0.000 1.095 331 F CA 0.239 58.030 58.000 -0.349 0.000 1.174 331 F CB 0.159 39.049 39.000 -0.185 0.000 1.105 331 F HN -0.008 nan 8.300 nan 0.000 0.535 332 K N 1.723 121.537 120.400 -0.978 0.000 2.578 332 K HA 0.346 4.665 4.320 -0.001 0.000 0.287 332 K C 0.004 176.182 176.600 -0.703 0.000 1.010 332 K CA -0.287 55.390 56.287 -1.018 0.000 0.889 332 K CB 1.152 33.048 32.500 -1.006 0.000 1.514 332 K HN 0.342 nan 8.250 nan 0.000 0.424 333 S N 0.165 115.665 115.700 -0.333 0.000 2.447 333 S HA -0.085 4.384 4.470 -0.001 0.000 0.233 333 S C 1.473 176.026 174.600 -0.077 0.000 1.006 333 S CA 0.424 58.557 58.200 -0.110 0.000 0.957 333 S CB -0.423 62.885 63.200 0.181 0.000 0.773 333 S HN 0.590 nan 8.310 nan 0.000 0.507 334 R N 1.375 121.815 120.500 -0.102 0.000 2.235 334 R HA 0.185 4.524 4.340 -0.001 0.000 0.213 334 R C 0.538 176.745 176.300 -0.154 0.000 1.059 334 R CA 0.721 56.753 56.100 -0.115 0.000 0.997 334 R CB -0.241 29.957 30.300 -0.170 0.000 0.884 334 R HN 0.364 nan 8.270 nan 0.000 0.462 335 N N 0.157 118.718 118.700 -0.233 0.000 2.251 335 N HA 0.086 4.826 4.740 -0.001 0.000 0.217 335 N C -0.924 174.453 175.510 -0.221 0.000 1.124 335 N CA 0.191 53.122 53.050 -0.198 0.000 0.843 335 N CB 1.205 39.585 38.487 -0.177 0.000 1.024 335 N HN -0.119 nan 8.380 nan 0.000 0.501 336 V N 1.519 121.296 119.914 -0.229 0.000 2.487 336 V HA 0.441 4.561 4.120 -0.001 0.000 0.298 336 V C 0.031 176.067 176.094 -0.097 0.000 1.028 336 V CA -0.766 61.434 62.300 -0.166 0.000 0.860 336 V CB 2.265 33.958 31.823 -0.217 0.000 0.991 336 V HN -0.026 nan 8.190 nan 0.000 0.427 337 L N 4.338 125.515 121.223 -0.076 0.000 2.344 337 L HA 0.664 5.003 4.340 -0.001 0.000 0.272 337 L C -0.468 176.293 176.870 -0.182 0.000 1.035 337 L CA -0.768 54.016 54.840 -0.093 0.000 0.807 337 L CB 2.050 44.086 42.059 -0.038 0.000 1.237 337 L HN 0.356 nan 8.230 nan 0.000 0.442 338 V N 2.033 121.823 119.914 -0.206 0.000 2.384 338 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 338 V C 0.061 175.998 176.094 -0.261 0.000 1.020 338 V CA -0.898 61.221 62.300 -0.302 0.000 0.850 338 V CB 1.323 32.824 31.823 -0.537 0.000 0.987 338 V HN 0.644 nan 8.190 nan 0.000 0.436 339 K N 2.263 122.474 120.400 -0.315 0.000 2.117 339 K HA 0.352 4.671 4.320 -0.001 0.000 0.240 339 K C 1.334 177.879 176.600 -0.091 0.000 1.031 339 K CA -0.331 55.794 56.287 -0.270 0.000 0.909 339 K CB 0.564 32.895 32.500 -0.281 0.000 1.097 339 K HN 0.580 nan 8.250 nan 0.000 0.492 340 S N 1.220 116.880 115.700 -0.067 0.000 2.374 340 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 340 S C 1.110 175.713 174.600 0.005 0.000 1.037 340 S CA 1.964 60.130 58.200 -0.057 0.000 1.024 340 S CB -0.485 62.690 63.200 -0.041 0.000 0.861 340 S HN 0.688 nan 8.310 nan 0.000 0.456 341 N N 1.945 120.635 118.700 -0.016 0.000 2.362 341 N HA 0.138 4.877 4.740 -0.001 0.000 0.211 341 N C 0.101 175.593 175.510 -0.030 0.000 1.170 341 N CA -0.019 53.025 53.050 -0.009 0.000 0.828 341 N CB -1.071 37.407 38.487 -0.015 0.000 1.034 341 N HN 0.374 nan 8.380 nan 0.000 0.475 342 L N -3.058 118.133 121.223 -0.052 0.000 3.781 342 L HA -0.320 4.020 4.340 -0.001 0.000 0.426 342 L C 0.371 177.154 176.870 -0.145 0.000 1.197 342 L CA 0.960 55.718 54.840 -0.136 0.000 0.907 342 L CB -2.835 39.181 42.059 -0.073 0.000 1.812 342 L HN 0.637 nan 8.230 nan 0.000 0.956 343 Q N -0.788 118.933 119.800 -0.132 0.000 2.257 343 Q HA 0.621 4.960 4.340 -0.001 0.000 0.262 343 Q C 0.023 175.935 176.000 -0.147 0.000 0.997 343 Q CA -0.063 55.673 55.803 -0.113 0.000 0.873 343 Q CB 1.866 30.560 28.738 -0.074 0.000 1.312 343 Q HN 0.358 nan 8.270 nan 0.000 0.450 344 C N 0.954 120.194 119.300 -0.100 0.000 2.443 344 C HA 0.846 5.306 4.460 -0.001 0.000 0.369 344 C C 0.779 175.737 174.990 -0.052 0.000 1.241 344 C CA -0.375 58.587 59.018 -0.093 0.000 2.413 344 C CB -0.086 27.636 27.740 -0.030 0.000 2.451 344 C HN 1.138 nan 8.230 nan 0.000 0.595 345 C N 1.364 120.630 119.300 -0.056 0.000 2.782 345 C HA 0.692 5.152 4.460 -0.001 0.000 0.328 345 C C -0.688 174.343 174.990 0.069 0.000 1.145 345 C CA -0.942 58.095 59.018 0.033 0.000 1.358 345 C CB -0.780 26.979 27.740 0.031 0.000 1.841 345 C HN 0.822 nan 8.230 nan 0.000 0.477 346 I N 3.104 123.758 120.570 0.140 0.000 2.575 346 I HA 0.546 4.716 4.170 -0.001 0.000 0.285 346 I C 0.880 177.112 176.117 0.192 0.000 1.085 346 I CA 0.481 61.880 61.300 0.166 0.000 1.403 346 I CB 1.025 39.188 38.000 0.272 0.000 1.409 346 I HN 1.042 nan 8.210 nan 0.000 0.557 347 A N 3.817 126.745 122.820 0.180 0.000 2.437 347 A HA 0.598 4.918 4.320 -0.001 0.000 0.288 347 A C -0.529 177.206 177.584 0.252 0.000 1.201 347 A CA -0.406 51.753 52.037 0.203 0.000 0.795 347 A CB 1.161 20.239 19.000 0.130 0.000 1.359 347 A HN 0.766 nan 8.150 nan 0.000 0.435 348 D N -1.638 118.867 120.400 0.176 0.000 3.729 348 D HA -0.106 4.534 4.640 -0.001 0.000 0.242 348 D C -0.657 175.599 176.300 -0.073 0.000 1.091 348 D CA 0.370 54.436 54.000 0.110 0.000 1.096 348 D CB -0.981 39.882 40.800 0.105 0.000 0.901 348 D HN 0.313 nan 8.370 nan 0.000 0.416 349 L N 1.986 123.141 121.223 -0.112 0.000 2.685 349 L HA 0.365 4.704 4.340 -0.001 0.000 0.233 349 L C 2.470 179.219 176.870 -0.201 0.000 1.173 349 L CA 0.848 55.514 54.840 -0.289 0.000 0.961 349 L CB 0.244 42.078 42.059 -0.375 0.000 1.217 349 L HN 0.491 nan 8.230 nan 0.000 0.478 350 G N -0.703 108.056 108.800 -0.069 0.000 2.470 350 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.220 350 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.220 350 G C 1.301 176.192 174.900 -0.014 0.000 1.121 350 G CA 0.434 45.542 45.100 0.014 0.000 0.766 350 G HN 0.382 nan 8.290 nan 0.000 0.553 351 L N 0.414 121.602 121.223 -0.059 0.000 2.808 351 L HA 0.423 4.763 4.340 -0.001 0.000 0.246 351 L C 1.382 178.184 176.870 -0.114 0.000 1.153 351 L CA -0.580 54.230 54.840 -0.048 0.000 0.956 351 L CB 0.367 42.431 42.059 0.008 0.000 1.270 351 L HN 0.199 nan 8.230 nan 0.000 0.528 352 A N 0.926 123.646 122.820 -0.166 0.000 2.483 352 A HA 0.399 4.719 4.320 -0.001 0.000 0.238 352 A C -0.038 177.453 177.584 -0.155 0.000 1.070 352 A CA -0.015 51.920 52.037 -0.170 0.000 0.770 352 A CB 0.373 19.252 19.000 -0.203 0.000 1.008 352 A HN 0.111 nan 8.150 nan 0.000 0.497 353 V N 0.374 120.206 119.914 -0.137 0.000 2.769 353 V HA 0.872 4.991 4.120 -0.001 0.000 0.312 353 V C -0.319 175.797 176.094 0.036 0.000 1.061 353 V CA -0.954 61.271 62.300 -0.124 0.000 0.931 353 V CB 1.499 33.143 31.823 -0.298 0.000 1.010 353 V HN 0.917 nan 8.190 nan 0.000 0.433 354 M N 3.665 123.223 119.600 -0.071 0.000 2.691 354 M HA 0.684 5.164 4.480 -0.001 0.000 0.293 354 M C -1.033 174.996 176.300 -0.452 0.000 1.259 354 M CA -0.568 54.599 55.300 -0.221 0.000 0.827 354 M CB 2.417 34.883 32.600 -0.224 0.000 1.753 354 M HN 1.055 nan 8.290 nan 0.000 0.465 355 H N 0.755 119.338 119.070 -0.812 0.000 3.163 355 H HA 0.330 4.886 4.556 -0.001 0.000 0.322 355 H C -2.223 172.773 175.328 -0.553 0.000 1.047 355 H CA -0.447 55.142 56.048 -0.765 0.000 1.418 355 H CB 1.402 30.495 29.762 -1.115 0.000 2.016 355 H HN 0.775 nan 8.280 nan 0.000 0.454 356 S N 3.812 119.022 115.700 -0.816 0.000 2.454 356 S HA 0.133 4.602 4.470 -0.001 0.000 0.306 356 S C 0.444 174.659 174.600 -0.642 0.000 1.100 356 S CA -0.990 56.876 58.200 -0.558 0.000 1.087 356 S CB 2.117 65.156 63.200 -0.269 0.000 1.019 356 S HN 0.742 nan 8.310 nan 0.000 0.480 357 Q N 2.227 121.832 119.800 -0.325 0.000 2.634 357 Q HA 0.125 4.464 4.340 -0.001 0.000 0.222 357 Q C 0.919 176.894 176.000 -0.041 0.000 1.004 357 Q CA 0.241 55.989 55.803 -0.091 0.000 0.965 357 Q CB -0.985 27.827 28.738 0.123 0.000 1.586 357 Q HN 1.007 nan 8.270 nan 0.000 0.409 358 G N -0.620 108.130 108.800 -0.084 0.000 2.808 358 G HA2 0.081 4.040 3.960 -0.001 0.000 0.210 358 G HA3 0.081 4.040 3.960 -0.001 0.000 0.210 358 G C -0.085 174.794 174.900 -0.035 0.000 1.177 358 G CA -0.114 44.959 45.100 -0.044 0.000 0.853 358 G HN 0.327 nan 8.290 nan 0.000 0.625 359 S N 1.153 116.834 115.700 -0.031 0.000 2.659 359 S HA 0.394 4.863 4.470 -0.001 0.000 0.312 359 S C -1.826 172.803 174.600 0.048 0.000 1.114 359 S CA -0.589 57.617 58.200 0.010 0.000 1.063 359 S CB 1.832 65.041 63.200 0.015 0.000 0.996 359 S HN 0.309 nan 8.310 nan 0.000 0.478 360 D N 2.933 123.381 120.400 0.080 0.000 2.382 360 D HA 0.402 5.041 4.640 -0.001 0.000 0.259 360 D C -0.327 176.116 176.300 0.238 0.000 1.224 360 D CA 0.743 54.840 54.000 0.162 0.000 0.894 360 D CB 0.008 40.917 40.800 0.180 0.000 1.127 360 D HN 0.563 nan 8.370 nan 0.000 0.487 361 Y N 1.068 121.414 120.300 0.077 0.000 2.713 361 Y HA 0.496 5.046 4.550 -0.001 0.000 0.335 361 Y C -2.440 173.517 175.900 0.096 0.000 1.222 361 Y CA -1.581 56.560 58.100 0.069 0.000 1.061 361 Y CB 0.700 39.175 38.460 0.026 0.000 1.314 361 Y HN 0.219 nan 8.280 nan 0.000 0.453 362 L N 3.219 124.150 121.223 -0.487 0.000 2.296 362 L HA 0.452 4.792 4.340 -0.001 0.000 0.286 362 L C -0.899 175.522 176.870 -0.749 0.000 1.023 362 L CA -0.269 54.276 54.840 -0.492 0.000 0.812 362 L CB 1.215 43.221 42.059 -0.087 0.000 1.223 362 L HN 0.743 nan 8.230 nan 0.000 0.421 363 D N 5.360 125.388 120.400 -0.620 0.000 2.422 363 D HA 0.349 4.988 4.640 -0.001 0.000 0.227 363 D C -0.425 175.762 176.300 -0.188 0.000 1.190 363 D CA 0.203 53.973 54.000 -0.383 0.000 0.905 363 D CB 0.601 41.223 40.800 -0.298 0.000 1.034 363 D HN 0.475 nan 8.370 nan 0.000 0.507 364 I N 1.756 122.262 120.570 -0.107 0.000 2.389 364 I HA 0.727 4.897 4.170 -0.001 0.000 0.288 364 I C 1.096 177.199 176.117 -0.023 0.000 0.999 364 I CA -0.723 60.532 61.300 -0.075 0.000 1.129 364 I CB 1.371 39.350 38.000 -0.035 0.000 1.288 364 I HN 0.393 nan 8.210 nan 0.000 0.444 365 G N 2.399 111.179 108.800 -0.034 0.000 2.606 365 G HA2 0.317 4.277 3.960 -0.001 0.000 0.252 365 G HA3 0.317 4.277 3.960 -0.001 0.000 0.252 365 G C 0.453 175.375 174.900 0.036 0.000 1.206 365 G CA -0.118 44.991 45.100 0.014 0.000 0.861 365 G HN 0.819 nan 8.290 nan 0.000 0.561 366 N N -0.066 118.673 118.700 0.066 0.000 2.322 366 N HA -0.003 4.737 4.740 -0.001 0.000 0.194 366 N C 0.511 176.053 175.510 0.053 0.000 1.126 366 N CA -0.277 52.805 53.050 0.054 0.000 0.845 366 N CB -0.050 38.466 38.487 0.048 0.000 0.976 366 N HN 0.393 nan 8.380 nan 0.000 0.475 367 N N 1.657 120.394 118.700 0.061 0.000 2.454 367 N HA 0.020 4.759 4.740 -0.001 0.000 0.260 367 N C -1.520 174.027 175.510 0.061 0.000 1.218 367 N CA -0.915 52.177 53.050 0.070 0.000 0.904 367 N CB 1.185 39.718 38.487 0.077 0.000 1.065 367 N HN 0.062 nan 8.380 nan 0.000 0.462 368 P HA 0.008 nan 4.420 nan 0.000 0.227 368 P C 0.198 177.539 177.300 0.068 0.000 1.161 368 P CA 0.651 63.785 63.100 0.056 0.000 0.788 368 P CB 0.097 31.827 31.700 0.050 0.000 0.822 369 R N 1.052 121.603 120.500 0.086 0.000 2.640 369 R HA 0.352 4.692 4.340 -0.001 0.000 0.270 369 R C 0.535 176.896 176.300 0.102 0.000 1.024 369 R CA 0.369 56.530 56.100 0.102 0.000 1.085 369 R CB -1.312 29.063 30.300 0.124 0.000 0.963 369 R HN 0.176 nan 8.270 nan 0.000 0.426 370 V N -0.564 119.420 119.914 0.117 0.000 3.166 370 V HA 0.935 5.054 4.120 -0.001 0.000 0.317 370 V C 0.986 177.174 176.094 0.157 0.000 1.136 370 V CA -0.594 61.786 62.300 0.134 0.000 1.035 370 V CB 1.636 33.546 31.823 0.146 0.000 1.110 370 V HN 1.284 nan 8.190 nan 0.000 0.450 371 G N 0.464 109.370 108.800 0.177 0.000 2.562 371 G HA2 0.354 4.313 3.960 -0.001 0.000 0.233 371 G HA3 0.354 4.313 3.960 -0.001 0.000 0.233 371 G C 0.187 175.213 174.900 0.209 0.000 1.266 371 G CA 0.189 45.410 45.100 0.202 0.000 0.852 371 G HN 1.025 nan 8.290 nan 0.000 0.581 372 T N 1.669 116.360 114.554 0.228 0.000 2.871 372 T HA 0.037 4.387 4.350 -0.001 0.000 0.296 372 T C 1.590 176.445 174.700 0.259 0.000 0.998 372 T CA 0.181 62.429 62.100 0.246 0.000 1.162 372 T CB 0.995 70.041 68.868 0.297 0.000 0.947 372 T HN 0.560 nan 8.240 nan 0.000 0.536 373 K N 2.332 122.843 120.400 0.186 0.000 2.097 373 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 373 K C 2.404 179.041 176.600 0.061 0.000 1.049 373 K CA 0.960 57.314 56.287 0.111 0.000 0.933 373 K CB -0.031 32.519 32.500 0.084 0.000 0.717 373 K HN 0.393 nan 8.250 nan 0.000 0.442 374 R N -0.215 120.331 120.500 0.077 0.000 2.170 374 R HA -0.169 4.171 4.340 -0.001 0.000 0.242 374 R C 0.809 177.076 176.300 -0.056 0.000 1.145 374 R CA 1.518 57.585 56.100 -0.056 0.000 0.984 374 R CB 0.019 30.244 30.300 -0.124 0.000 0.869 374 R HN 0.300 nan 8.270 nan 0.000 0.455 375 Y N -0.926 119.509 120.300 0.224 0.000 2.531 375 Y HA 0.271 4.821 4.550 -0.001 0.000 0.249 375 Y C 0.285 176.415 175.900 0.383 0.000 1.168 375 Y CA -0.389 57.922 58.100 0.352 0.000 1.226 375 Y CB 0.482 39.130 38.460 0.314 0.000 1.177 375 Y HN -0.095 nan 8.280 nan 0.000 0.527 376 M N 0.917 120.694 119.600 0.295 0.000 2.228 376 M HA 0.295 4.774 4.480 -0.001 0.000 0.351 376 M C 0.659 176.847 176.300 -0.186 0.000 1.233 376 M CA -0.227 55.129 55.300 0.093 0.000 1.129 376 M CB 0.647 33.230 32.600 -0.029 0.000 1.604 376 M HN 0.224 nan 8.290 nan 0.000 0.457 377 A N 5.211 127.768 122.820 -0.439 0.000 2.327 377 A HA 0.329 4.649 4.320 -0.001 0.000 0.255 377 A C -1.762 175.319 177.584 -0.839 0.000 1.099 377 A CA -1.264 50.044 52.037 -1.214 0.000 0.801 377 A CB -0.419 18.168 19.000 -0.689 0.000 1.062 377 A HN 0.597 nan 8.150 nan 0.000 0.496 378 P HA -0.195 nan 4.420 nan 0.000 0.215 378 P C 1.246 178.355 177.300 -0.319 0.000 1.153 378 P CA 1.703 64.488 63.100 -0.525 0.000 0.853 378 P CB 0.008 31.449 31.700 -0.431 0.000 0.788 379 E N -0.163 119.877 120.200 -0.268 0.000 2.268 379 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 379 E C 1.712 178.251 176.600 -0.100 0.000 0.995 379 E CA 1.119 57.432 56.400 -0.145 0.000 0.836 379 E CB -1.214 28.425 29.700 -0.101 0.000 0.763 379 E HN 0.121 nan 8.360 nan 0.000 0.491 380 V N 1.320 121.161 119.914 -0.122 0.000 2.535 380 V HA -0.130 3.989 4.120 -0.001 0.000 0.246 380 V C 2.499 178.594 176.094 0.000 0.000 1.045 380 V CA 1.012 63.294 62.300 -0.030 0.000 1.058 380 V CB -0.392 31.429 31.823 -0.005 0.000 0.689 380 V HN 0.161 nan 8.190 nan 0.000 0.461 381 L N -0.410 120.714 121.223 -0.165 0.000 2.179 381 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 381 L C 2.151 178.966 176.870 -0.092 0.000 1.096 381 L CA 1.039 55.683 54.840 -0.327 0.000 0.779 381 L CB -0.565 41.174 42.059 -0.533 0.000 0.922 381 L HN 0.295 nan 8.230 nan 0.000 0.443 382 D N 0.429 120.783 120.400 -0.076 0.000 2.264 382 D HA -0.145 4.494 4.640 -0.001 0.000 0.208 382 D C 0.600 176.931 176.300 0.050 0.000 0.966 382 D CA 0.605 54.596 54.000 -0.015 0.000 0.864 382 D CB 0.043 40.812 40.800 -0.050 0.000 0.933 382 D HN 0.328 nan 8.370 nan 0.000 0.499 383 E N -2.217 118.026 120.200 0.073 0.000 2.868 383 E HA -0.259 4.091 4.350 -0.001 0.000 0.278 383 E C 0.965 177.578 176.600 0.023 0.000 1.009 383 E CA 0.693 57.135 56.400 0.069 0.000 0.856 383 E CB -1.915 27.835 29.700 0.082 0.000 1.428 383 E HN 0.493 nan 8.360 nan 0.000 0.423 384 Q N 0.187 119.986 119.800 -0.002 0.000 2.319 384 Q HA 0.360 4.700 4.340 -0.001 0.000 0.202 384 Q C 0.753 176.738 176.000 -0.026 0.000 0.896 384 Q CA 0.545 56.338 55.803 -0.016 0.000 0.942 384 Q CB 0.264 28.986 28.738 -0.026 0.000 1.083 384 Q HN 0.507 nan 8.270 nan 0.000 0.510 385 I N 1.826 122.375 120.570 -0.034 0.000 2.634 385 I HA 0.217 4.386 4.170 -0.001 0.000 0.284 385 I C -0.357 175.714 176.117 -0.077 0.000 1.124 385 I CA -0.775 60.486 61.300 -0.066 0.000 1.417 385 I CB 1.127 39.068 38.000 -0.098 0.000 1.396 385 I HN 0.312 nan 8.210 nan 0.000 0.571 386 R N 4.635 125.077 120.500 -0.096 0.000 2.272 386 R HA 0.126 4.466 4.340 -0.001 0.000 0.334 386 R C 1.080 177.284 176.300 -0.161 0.000 1.117 386 R CA 0.021 56.070 56.100 -0.084 0.000 0.966 386 R CB -0.102 30.170 30.300 -0.047 0.000 1.049 386 R HN 0.686 nan 8.270 nan 0.000 0.477 387 T N -2.474 112.031 114.554 -0.080 0.000 3.163 387 T HA -0.100 4.249 4.350 -0.001 0.000 0.260 387 T C 0.568 175.330 174.700 0.104 0.000 1.156 387 T CA 0.625 62.724 62.100 -0.001 0.000 1.072 387 T CB -0.195 68.744 68.868 0.117 0.000 0.937 387 T HN 0.556 nan 8.240 nan 0.000 0.528 388 D N -0.227 120.198 120.400 0.042 0.000 2.463 388 D HA 0.252 4.891 4.640 -0.001 0.000 0.224 388 D C -0.213 176.110 176.300 0.039 0.000 1.174 388 D CA -0.794 53.249 54.000 0.072 0.000 0.829 388 D CB -0.746 40.090 40.800 0.060 0.000 0.993 388 D HN 0.371 nan 8.370 nan 0.000 0.497 389 C N 0.385 119.675 119.300 -0.018 0.000 2.364 389 C HA 0.474 4.933 4.460 -0.001 0.000 0.324 389 C C 1.053 175.987 174.990 -0.094 0.000 1.234 389 C CA -1.005 57.973 59.018 -0.067 0.000 1.417 389 C CB -0.822 26.860 27.740 -0.096 0.000 2.101 389 C HN 0.360 nan 8.230 nan 0.000 0.466 390 F N 3.914 123.735 119.950 -0.215 0.000 2.186 390 F HA 0.071 4.598 4.527 -0.001 0.000 0.299 390 F C 2.013 177.616 175.800 -0.329 0.000 1.090 390 F CA 2.707 60.598 58.000 -0.182 0.000 1.307 390 F CB -0.284 38.497 39.000 -0.365 0.000 1.019 390 F HN 0.782 nan 8.300 nan 0.000 0.489 391 E N 0.047 119.911 120.200 -0.559 0.000 2.118 391 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 391 E C 2.180 178.004 176.600 -1.293 0.000 0.992 391 E CA 1.671 57.444 56.400 -1.045 0.000 0.804 391 E CB -1.381 27.708 29.700 -1.018 0.000 0.741 391 E HN 0.536 nan 8.360 nan 0.000 0.458 392 S N -0.004 115.269 115.700 -0.711 0.000 2.365 392 S HA -0.175 4.295 4.470 -0.001 0.000 0.225 392 S C 2.018 176.409 174.600 -0.349 0.000 1.039 392 S CA 1.604 59.615 58.200 -0.314 0.000 1.033 392 S CB -0.540 62.449 63.200 -0.351 0.000 0.887 392 S HN 0.714 nan 8.310 nan 0.000 0.447 393 Y N 1.675 121.757 120.300 -0.364 0.000 2.293 393 Y HA 0.017 4.567 4.550 -0.001 0.000 0.291 393 Y C 2.308 177.982 175.900 -0.376 0.000 1.137 393 Y CA 0.501 58.416 58.100 -0.308 0.000 1.202 393 Y CB -0.357 37.894 38.460 -0.348 0.000 0.990 393 Y HN 0.157 nan 8.280 nan 0.000 0.537 394 K N -0.903 119.151 120.400 -0.576 0.000 2.063 394 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 394 K C 1.803 178.337 176.600 -0.110 0.000 1.048 394 K CA 1.546 57.466 56.287 -0.611 0.000 0.928 394 K CB -0.400 31.518 32.500 -0.971 0.000 0.713 394 K HN 0.346 nan 8.250 nan 0.000 0.442 395 W N 1.013 122.278 121.300 -0.058 0.000 2.392 395 W HA -0.108 4.552 4.660 -0.001 0.000 0.279 395 W C 2.393 178.993 176.519 0.136 0.000 1.225 395 W CA 1.631 59.004 57.345 0.046 0.000 1.233 395 W CB -1.166 28.301 29.460 0.010 0.000 1.122 395 W HN 0.278 nan 8.180 nan 0.000 0.561 396 T N -2.798 111.939 114.554 0.305 0.000 2.942 396 T HA -0.119 4.230 4.350 -0.001 0.000 0.265 396 T C 1.353 176.276 174.700 0.373 0.000 1.062 396 T CA 1.386 63.669 62.100 0.305 0.000 1.139 396 T CB -0.331 68.666 68.868 0.215 0.000 0.883 396 T HN -0.188 nan 8.240 nan 0.000 0.468 397 D N 1.537 122.117 120.400 0.301 0.000 2.123 397 D HA -0.055 4.584 4.640 -0.001 0.000 0.196 397 D C 2.094 178.536 176.300 0.236 0.000 0.992 397 D CA 0.825 54.990 54.000 0.274 0.000 0.833 397 D CB -0.223 40.750 40.800 0.289 0.000 0.954 397 D HN 0.331 nan 8.370 nan 0.000 0.455 398 I N 0.288 121.024 120.570 0.277 0.000 2.163 398 I HA -0.224 3.945 4.170 -0.001 0.000 0.240 398 I C 2.430 178.776 176.117 0.380 0.000 1.081 398 I CA 0.728 62.171 61.300 0.239 0.000 1.353 398 I CB -1.279 36.877 38.000 0.260 0.000 1.054 398 I HN 0.308 nan 8.210 nan 0.000 0.407 399 W N 2.638 124.122 121.300 0.306 0.000 2.289 399 W HA -0.374 4.286 4.660 -0.001 0.000 0.331 399 W C 2.609 179.431 176.519 0.505 0.000 1.283 399 W CA 3.054 60.652 57.345 0.421 0.000 1.252 399 W CB -0.548 29.119 29.460 0.345 0.000 1.153 399 W HN 0.194 nan 8.180 nan 0.000 0.467 400 A N -0.087 123.151 122.820 0.697 0.000 1.986 400 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 400 A C 1.935 179.849 177.584 0.551 0.000 1.171 400 A CA 1.863 54.292 52.037 0.654 0.000 0.640 400 A CB -1.536 17.840 19.000 0.625 0.000 0.811 400 A HN 0.494 nan 8.150 nan 0.000 0.451 401 F N 0.839 120.927 119.950 0.230 0.000 2.146 401 F HA 0.038 4.564 4.527 -0.001 0.000 0.298 401 F C 2.348 178.223 175.800 0.126 0.000 1.096 401 F CA 1.445 59.496 58.000 0.085 0.000 1.275 401 F CB -0.632 38.214 39.000 -0.258 0.000 1.008 401 F HN 0.228 nan 8.300 nan 0.000 0.480 402 G N 0.972 109.905 108.800 0.221 0.000 2.469 402 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 402 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 402 G C 1.713 176.751 174.900 0.230 0.000 1.150 402 G CA 1.365 46.402 45.100 -0.105 0.000 0.763 402 G HN 0.442 nan 8.290 nan 0.000 0.561 403 L N 0.174 121.697 121.223 0.499 0.000 2.093 403 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 403 L C 2.936 180.069 176.870 0.438 0.000 1.085 403 L CA 0.354 55.476 54.840 0.471 0.000 0.755 403 L CB -0.452 41.824 42.059 0.362 0.000 0.904 403 L HN 0.100 nan 8.230 nan 0.000 0.435 404 V N -0.071 120.031 119.914 0.313 0.000 2.515 404 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 404 V C 2.407 178.521 176.094 0.034 0.000 1.058 404 V CA 1.281 63.683 62.300 0.171 0.000 1.064 404 V CB -0.328 31.535 31.823 0.067 0.000 0.675 404 V HN 0.339 nan 8.190 nan 0.000 0.461 405 L N -1.385 119.784 121.223 -0.090 0.000 2.017 405 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 405 L C 2.352 179.248 176.870 0.043 0.000 1.073 405 L CA 2.355 57.137 54.840 -0.096 0.000 0.745 405 L CB -0.574 41.398 42.059 -0.144 0.000 0.894 405 L HN 0.517 nan 8.230 nan 0.000 0.432 406 W N 1.545 122.840 121.300 -0.009 0.000 2.304 406 W HA -0.272 4.388 4.660 -0.001 0.000 0.315 406 W C 2.459 178.977 176.519 -0.001 0.000 1.233 406 W CA 2.132 59.500 57.345 0.039 0.000 1.261 406 W CB -0.127 29.432 29.460 0.164 0.000 1.150 406 W HN 0.129 nan 8.180 nan 0.000 0.494 407 E N -0.174 120.162 120.200 0.227 0.000 2.085 407 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 407 E C 2.109 178.667 176.600 -0.069 0.000 0.994 407 E CA 1.911 58.344 56.400 0.055 0.000 0.801 407 E CB -0.531 29.346 29.700 0.295 0.000 0.743 407 E HN 0.405 nan 8.360 nan 0.000 0.453 408 I N 1.050 121.601 120.570 -0.033 0.000 2.202 408 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 408 I C 2.618 178.658 176.117 -0.128 0.000 1.091 408 I CA 0.902 62.170 61.300 -0.053 0.000 1.368 408 I CB -0.379 37.598 38.000 -0.039 0.000 1.058 408 I HN 0.076 nan 8.210 nan 0.000 0.410 409 A N 0.969 123.683 122.820 -0.178 0.000 1.883 409 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 409 A C 2.427 179.830 177.584 -0.301 0.000 1.186 409 A CA 2.079 53.988 52.037 -0.214 0.000 0.624 409 A CB -0.785 18.088 19.000 -0.212 0.000 0.822 409 A HN 0.382 nan 8.150 nan 0.000 0.444 410 R N -1.140 119.056 120.500 -0.507 0.000 2.139 410 R HA -0.143 4.196 4.340 -0.001 0.000 0.243 410 R C 1.821 177.922 176.300 -0.331 0.000 1.145 410 R CA 1.823 57.592 56.100 -0.552 0.000 0.976 410 R CB -0.114 29.638 30.300 -0.913 0.000 0.866 410 R HN 0.305 nan 8.270 nan 0.000 0.449 411 R N -0.034 120.317 120.500 -0.249 0.000 2.359 411 R HA 0.142 4.482 4.340 -0.001 0.000 0.231 411 R C -0.720 175.503 176.300 -0.129 0.000 0.913 411 R CA 0.223 56.225 56.100 -0.162 0.000 1.075 411 R CB 0.472 30.710 30.300 -0.104 0.000 1.087 411 R HN 0.064 nan 8.270 nan 0.000 0.515 412 T N 0.268 114.745 114.554 -0.129 0.000 2.889 412 T HA 0.347 4.697 4.350 -0.001 0.000 0.291 412 T C 0.289 174.937 174.700 -0.087 0.000 0.995 412 T CA -0.349 61.696 62.100 -0.092 0.000 1.092 412 T CB 1.493 70.312 68.868 -0.083 0.000 0.954 412 T HN 0.015 nan 8.240 nan 0.000 0.506 413 I N 2.885 123.415 120.570 -0.066 0.000 2.352 413 I HA 0.418 4.587 4.170 -0.001 0.000 0.290 413 I C -0.140 175.948 176.117 -0.048 0.000 1.036 413 I CA -0.298 60.967 61.300 -0.059 0.000 1.336 413 I CB 0.982 38.953 38.000 -0.050 0.000 1.407 413 I HN 0.249 nan 8.210 nan 0.000 0.497 414 V N 7.270 127.154 119.914 -0.049 0.000 2.789 414 V HA 0.414 4.534 4.120 -0.001 0.000 0.311 414 V C -0.005 176.069 176.094 -0.034 0.000 1.073 414 V CA -0.528 61.748 62.300 -0.039 0.000 0.921 414 V CB 1.845 33.644 31.823 -0.040 0.000 1.009 414 V HN 0.884 nan 8.190 nan 0.000 0.426 415 N N 4.100 122.784 118.700 -0.027 0.000 2.696 415 N HA -0.204 4.535 4.740 -0.001 0.000 0.249 415 N C 1.037 176.531 175.510 -0.026 0.000 1.090 415 N CA 1.986 55.021 53.050 -0.024 0.000 0.716 415 N CB -1.236 37.238 38.487 -0.022 0.000 1.020 415 N HN 1.867 nan 8.380 nan 0.000 0.548 416 G N -1.856 106.926 108.800 -0.029 0.000 2.155 416 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 416 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 416 G C 0.139 175.017 174.900 -0.035 0.000 0.983 416 G CA 0.762 45.844 45.100 -0.030 0.000 0.676 416 G HN 0.541 nan 8.290 nan 0.000 0.528 417 I N -1.293 119.254 120.570 -0.040 0.000 2.957 417 I HA 0.866 5.036 4.170 -0.001 0.000 0.310 417 I C -0.207 175.875 176.117 -0.058 0.000 1.063 417 I CA -1.410 59.863 61.300 -0.045 0.000 1.033 417 I CB 2.468 40.444 38.000 -0.040 0.000 1.230 417 I HN 0.089 nan 8.210 nan 0.000 0.447 418 V N 2.642 122.517 119.914 -0.066 0.000 3.036 418 V HA 0.287 4.407 4.120 -0.001 0.000 0.288 418 V C -1.146 174.891 176.094 -0.096 0.000 1.407 418 V CA -0.527 61.722 62.300 -0.086 0.000 0.983 418 V CB 2.232 34.001 31.823 -0.090 0.000 1.128 418 V HN 0.705 nan 8.190 nan 0.000 0.439 419 E N 2.523 122.650 120.200 -0.123 0.000 2.373 419 E HA 0.369 4.718 4.350 -0.001 0.000 0.263 419 E C 0.169 176.681 176.600 -0.146 0.000 1.073 419 E CA 0.632 56.950 56.400 -0.136 0.000 0.894 419 E CB 1.197 30.793 29.700 -0.174 0.000 1.008 419 E HN 0.986 nan 8.360 nan 0.000 0.420 420 D N 1.343 121.663 120.400 -0.132 0.000 2.362 420 D HA 0.050 4.690 4.640 -0.001 0.000 0.242 420 D C -0.140 176.068 176.300 -0.153 0.000 1.132 420 D CA -0.192 53.741 54.000 -0.113 0.000 0.907 420 D CB 0.210 40.959 40.800 -0.085 0.000 1.195 420 D HN 0.418 nan 8.370 nan 0.000 0.429 421 Y N 1.567 121.739 120.300 -0.214 0.000 2.717 421 Y HA 0.322 4.872 4.550 -0.001 0.000 0.330 421 Y C 0.549 176.306 175.900 -0.239 0.000 1.217 421 Y CA 0.375 58.332 58.100 -0.238 0.000 1.506 421 Y CB 0.457 38.768 38.460 -0.249 0.000 1.268 421 Y HN 0.396 nan 8.280 nan 0.000 0.561 422 R N 6.993 126.856 120.500 -1.063 0.000 2.795 422 R HA 0.442 4.781 4.340 -0.001 0.000 0.275 422 R C -2.798 173.006 176.300 -0.827 0.000 0.981 422 R CA -2.130 53.455 56.100 -0.859 0.000 0.917 422 R CB 1.814 31.453 30.300 -1.101 0.000 1.202 422 R HN 0.487 nan 8.270 nan 0.000 0.469 423 P HA 0.318 nan 4.420 nan 0.000 0.276 423 P C -2.617 174.768 177.300 0.142 0.000 1.261 423 P CA -1.800 61.347 63.100 0.078 0.000 0.800 423 P CB -0.199 31.653 31.700 0.254 0.000 1.066 424 P HA 0.095 nan 4.420 nan 0.000 0.268 424 P C -0.321 176.791 177.300 -0.312 0.000 1.205 424 P CA 0.386 63.171 63.100 -0.525 0.000 0.771 424 P CB -0.326 31.050 31.700 -0.539 0.000 0.858 425 F N -0.327 119.350 119.950 -0.456 0.000 3.034 425 F HA -0.269 4.258 4.527 -0.001 0.000 0.286 425 F C 1.379 177.055 175.800 -0.207 0.000 0.804 425 F CA 0.713 58.507 58.000 -0.344 0.000 1.161 425 F CB -3.055 35.770 39.000 -0.292 0.000 1.317 425 F HN 0.449 nan 8.300 nan 0.000 0.453 426 Y N 0.550 120.814 120.300 -0.059 0.000 2.315 426 Y HA -0.173 4.376 4.550 -0.001 0.000 0.288 426 Y C 1.900 177.806 175.900 0.011 0.000 1.154 426 Y CA 1.500 59.602 58.100 0.004 0.000 1.229 426 Y CB -0.558 37.912 38.460 0.018 0.000 0.980 426 Y HN 0.324 nan 8.280 nan 0.000 0.540 427 D N 0.258 120.242 120.400 -0.693 0.000 2.350 427 D HA 0.045 4.684 4.640 -0.001 0.000 0.213 427 D C 1.493 177.655 176.300 -0.230 0.000 1.031 427 D CA 1.023 54.707 54.000 -0.527 0.000 0.861 427 D CB 0.008 40.387 40.800 -0.702 0.000 0.926 427 D HN 0.496 nan 8.370 nan 0.000 0.520 428 V N -0.191 119.633 119.914 -0.150 0.000 3.548 428 V HA 0.341 4.460 4.120 -0.001 0.000 0.279 428 V C 0.788 176.846 176.094 -0.061 0.000 1.446 428 V CA 0.799 63.049 62.300 -0.082 0.000 1.023 428 V CB 0.678 32.468 31.823 -0.054 0.000 0.820 428 V HN 0.081 nan 8.190 nan 0.000 0.438 429 V N -2.904 116.988 119.914 -0.036 0.000 3.007 429 V HA 0.859 4.979 4.120 -0.001 0.000 0.311 429 V C -2.745 173.353 176.094 0.007 0.000 1.120 429 V CA -1.964 60.316 62.300 -0.033 0.000 0.980 429 V CB 1.427 33.207 31.823 -0.070 0.000 1.033 429 V HN 0.174 nan 8.190 nan 0.000 0.429 430 P HA 0.239 nan 4.420 nan 0.000 0.293 430 P C 0.218 177.548 177.300 0.050 0.000 1.298 430 P CA 0.062 63.181 63.100 0.032 0.000 0.757 430 P CB 0.693 32.407 31.700 0.023 0.000 1.262 431 N N -1.202 117.535 118.700 0.062 0.000 2.424 431 N HA -0.078 4.661 4.740 -0.001 0.000 0.178 431 N C -0.115 175.439 175.510 0.073 0.000 1.060 431 N CA 0.392 53.491 53.050 0.081 0.000 0.901 431 N CB -0.139 38.405 38.487 0.095 0.000 0.979 431 N HN 0.125 nan 8.380 nan 0.000 0.451 432 D N 1.421 121.855 120.400 0.057 0.000 2.863 432 D HA 0.256 4.895 4.640 -0.001 0.000 0.323 432 D C -2.458 173.870 176.300 0.047 0.000 1.286 432 D CA -1.797 52.237 54.000 0.057 0.000 0.921 432 D CB 0.624 41.456 40.800 0.053 0.000 1.024 432 D HN 0.277 nan 8.370 nan 0.000 0.505 433 P HA -0.066 nan 4.420 nan 0.000 0.257 433 P C 0.278 177.596 177.300 0.029 0.000 1.162 433 P CA 0.152 63.258 63.100 0.009 0.000 0.762 433 P CB 0.400 32.084 31.700 -0.026 0.000 0.753 434 S N 2.849 118.569 115.700 0.033 0.000 2.587 434 S HA 0.011 4.480 4.470 -0.001 0.000 0.260 434 S C 1.041 175.694 174.600 0.089 0.000 1.353 434 S CA -0.423 57.819 58.200 0.071 0.000 0.995 434 S CB 0.040 63.278 63.200 0.064 0.000 0.912 434 S HN 0.409 nan 8.310 nan 0.000 0.568 435 F N 1.838 121.778 119.950 -0.017 0.000 2.102 435 F HA -0.014 4.512 4.527 -0.001 0.000 0.298 435 F C 2.856 178.627 175.800 -0.049 0.000 1.105 435 F CA 2.418 60.401 58.000 -0.028 0.000 1.239 435 F CB -1.120 37.871 39.000 -0.014 0.000 0.991 435 F HN 0.836 nan 8.300 nan 0.000 0.474 436 E N 0.093 120.405 120.200 0.186 0.000 2.106 436 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 436 E C 1.753 178.328 176.600 -0.041 0.000 0.984 436 E CA 1.632 58.083 56.400 0.084 0.000 0.806 436 E CB -1.117 28.639 29.700 0.093 0.000 0.750 436 E HN 0.522 nan 8.360 nan 0.000 0.458 437 D N -0.139 120.232 120.400 -0.049 0.000 2.123 437 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 437 D C 2.017 178.209 176.300 -0.179 0.000 0.992 437 D CA 1.464 55.409 54.000 -0.092 0.000 0.833 437 D CB -0.116 40.642 40.800 -0.070 0.000 0.954 437 D HN 0.314 nan 8.370 nan 0.000 0.455 438 M N 0.421 119.877 119.600 -0.241 0.000 2.156 438 M HA -0.053 4.427 4.480 -0.001 0.000 0.264 438 M C 2.105 178.178 176.300 -0.379 0.000 1.067 438 M CA 0.864 55.944 55.300 -0.367 0.000 1.131 438 M CB -0.834 31.531 32.600 -0.391 0.000 1.368 438 M HN -0.049 nan 8.290 nan 0.000 0.416 439 K N 0.682 120.850 120.400 -0.388 0.000 2.059 439 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 439 K C 2.139 178.615 176.600 -0.208 0.000 1.050 439 K CA 1.875 57.967 56.287 -0.325 0.000 0.927 439 K CB -0.091 32.263 32.500 -0.244 0.000 0.714 439 K HN 0.215 nan 8.250 nan 0.000 0.447 440 K N 0.226 120.527 120.400 -0.164 0.000 2.025 440 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 440 K C 1.893 178.409 176.600 -0.139 0.000 1.049 440 K CA 1.396 57.611 56.287 -0.121 0.000 0.933 440 K CB 0.037 32.483 32.500 -0.091 0.000 0.714 440 K HN -0.018 nan 8.250 nan 0.000 0.438 441 V N 0.629 120.428 119.914 -0.191 0.000 2.323 441 V HA -0.178 3.942 4.120 -0.001 0.000 0.244 441 V C 2.256 178.227 176.094 -0.204 0.000 1.041 441 V CA 1.405 63.582 62.300 -0.205 0.000 1.025 441 V CB 0.161 31.803 31.823 -0.301 0.000 0.656 441 V HN 0.187 nan 8.190 nan 0.000 0.451 442 V N -1.517 118.230 119.914 -0.279 0.000 2.535 442 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 442 V C 2.225 178.233 176.094 -0.144 0.000 1.045 442 V CA 1.813 63.987 62.300 -0.210 0.000 1.058 442 V CB -0.038 31.606 31.823 -0.299 0.000 0.689 442 V HN 0.614 nan 8.190 nan 0.000 0.461 443 C N -1.199 118.002 119.300 -0.165 0.000 2.587 443 C HA 0.115 4.574 4.460 -0.001 0.000 0.287 443 C C 2.631 177.571 174.990 -0.083 0.000 1.374 443 C CA 0.210 59.153 59.018 -0.125 0.000 1.770 443 C CB -0.236 27.419 27.740 -0.141 0.000 2.137 443 C HN 0.351 nan 8.230 nan 0.000 0.550 444 V N 1.912 121.776 119.914 -0.083 0.000 2.270 444 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 444 V C 1.765 177.830 176.094 -0.047 0.000 1.043 444 V CA 2.258 64.523 62.300 -0.058 0.000 1.014 444 V CB -0.731 31.058 31.823 -0.056 0.000 0.645 444 V HN 0.465 nan 8.190 nan 0.000 0.447 445 D N -0.959 119.407 120.400 -0.056 0.000 2.355 445 D HA 0.027 4.666 4.640 -0.001 0.000 0.218 445 D C 1.389 177.673 176.300 -0.026 0.000 1.004 445 D CA 0.429 54.404 54.000 -0.042 0.000 0.880 445 D CB -0.175 40.594 40.800 -0.050 0.000 0.911 445 D HN 0.425 nan 8.370 nan 0.000 0.528 446 Q N 0.618 120.402 119.800 -0.026 0.000 2.457 446 Q HA -0.205 4.135 4.340 -0.001 0.000 0.283 446 Q C -0.798 175.218 176.000 0.026 0.000 1.234 446 Q CA 0.495 56.301 55.803 0.005 0.000 0.877 446 Q CB -1.376 27.370 28.738 0.013 0.000 1.250 446 Q HN 0.220 nan 8.270 nan 0.000 0.481 447 Q N 0.307 120.120 119.800 0.022 0.000 2.299 447 Q HA 0.531 4.871 4.340 -0.001 0.000 0.246 447 Q C 0.207 176.264 176.000 0.095 0.000 0.935 447 Q CA 0.789 56.617 55.803 0.043 0.000 0.887 447 Q CB 1.463 30.234 28.738 0.055 0.000 1.223 447 Q HN 0.507 nan 8.270 nan 0.000 0.439 448 T N -1.468 113.041 114.554 -0.076 0.000 2.906 448 T HA 0.593 4.942 4.350 -0.001 0.000 0.295 448 T C -2.652 171.649 174.700 -0.665 0.000 1.075 448 T CA -2.224 59.620 62.100 -0.427 0.000 1.005 448 T CB 1.351 69.941 68.868 -0.463 0.000 1.136 448 T HN 0.193 nan 8.240 nan 0.000 0.498 449 P HA 0.208 nan 4.420 nan 0.000 0.265 449 P C -0.116 176.889 177.300 -0.491 0.000 1.193 449 P CA -0.083 62.312 63.100 -1.175 0.000 0.765 449 P CB -0.072 30.442 31.700 -1.976 0.000 0.823 450 T N 4.115 118.535 114.554 -0.224 0.000 2.867 450 T HA 0.134 4.484 4.350 -0.001 0.000 0.297 450 T C 0.700 175.568 174.700 0.280 0.000 0.989 450 T CA 0.179 62.305 62.100 0.042 0.000 1.159 450 T CB -0.360 68.542 68.868 0.056 0.000 0.928 450 T HN 0.207 nan 8.240 nan 0.000 0.538 451 I N 6.292 126.996 120.570 0.224 0.000 2.291 451 I HA 0.204 4.374 4.170 -0.001 0.000 0.292 451 I C -1.653 174.541 176.117 0.129 0.000 1.064 451 I CA -2.301 59.139 61.300 0.232 0.000 1.269 451 I CB 0.419 38.531 38.000 0.187 0.000 1.418 451 I HN 0.370 nan 8.210 nan 0.000 0.485 452 P HA -0.064 nan 4.420 nan 0.000 0.259 452 P C 0.226 177.542 177.300 0.028 0.000 1.163 452 P CA 0.284 63.411 63.100 0.046 0.000 0.760 452 P CB 0.460 32.160 31.700 0.001 0.000 0.762 453 N N 2.727 121.441 118.700 0.024 0.000 2.272 453 N HA -0.160 4.580 4.740 -0.001 0.000 0.185 453 N C 1.758 177.270 175.510 0.004 0.000 1.014 453 N CA 0.827 53.886 53.050 0.015 0.000 0.870 453 N CB -0.362 38.134 38.487 0.015 0.000 0.975 453 N HN 0.509 nan 8.380 nan 0.000 0.433 454 R N 0.624 121.122 120.500 -0.003 0.000 2.133 454 R HA -0.153 4.186 4.340 -0.001 0.000 0.247 454 R C 1.527 177.816 176.300 -0.017 0.000 1.151 454 R CA 1.106 57.198 56.100 -0.013 0.000 0.971 454 R CB -0.187 30.100 30.300 -0.021 0.000 0.866 454 R HN 0.027 nan 8.270 nan 0.000 0.447 455 L N 0.909 122.121 121.223 -0.019 0.000 2.012 455 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 455 L C 2.646 179.506 176.870 -0.016 0.000 1.073 455 L CA 2.102 56.928 54.840 -0.023 0.000 0.748 455 L CB -1.248 40.797 42.059 -0.023 0.000 0.891 455 L HN 0.341 nan 8.230 nan 0.000 0.431 456 A N -0.586 122.229 122.820 -0.009 0.000 1.997 456 A HA -0.235 4.084 4.320 -0.001 0.000 0.221 456 A C 2.325 179.904 177.584 -0.007 0.000 1.172 456 A CA 1.928 53.961 52.037 -0.006 0.000 0.645 456 A CB -0.834 18.166 19.000 -0.001 0.000 0.813 456 A HN 0.417 nan 8.150 nan 0.000 0.454 457 A N -1.513 121.302 122.820 -0.009 0.000 2.238 457 A HA 0.406 4.726 4.320 -0.001 0.000 0.208 457 A C 0.950 178.528 177.584 -0.010 0.000 1.177 457 A CA 1.121 53.153 52.037 -0.008 0.000 0.804 457 A CB -0.996 17.998 19.000 -0.009 0.000 0.823 457 A HN 0.712 nan 8.150 nan 0.000 0.482 458 D N 0.381 120.773 120.400 -0.012 0.000 2.408 458 D HA 0.482 5.121 4.640 -0.001 0.000 0.243 458 D C -1.581 174.714 176.300 -0.010 0.000 1.075 458 D CA -1.613 52.380 54.000 -0.012 0.000 0.832 458 D CB 0.842 41.633 40.800 -0.016 0.000 1.162 458 D HN 0.031 nan 8.370 nan 0.000 0.515 459 P HA -0.206 nan 4.420 nan 0.000 0.218 459 P C 1.566 178.864 177.300 -0.004 0.000 1.150 459 P CA 0.995 64.093 63.100 -0.003 0.000 0.841 459 P CB 0.358 32.059 31.700 0.002 0.000 0.784 460 V N -0.495 119.416 119.914 -0.005 0.000 2.374 460 V HA -0.096 4.023 4.120 -0.001 0.000 0.241 460 V C 2.777 178.860 176.094 -0.018 0.000 1.034 460 V CA 1.133 63.428 62.300 -0.008 0.000 1.037 460 V CB -1.159 30.662 31.823 -0.002 0.000 0.682 460 V HN -0.036 nan 8.190 nan 0.000 0.463 461 L N 0.092 121.301 121.223 -0.024 0.000 2.141 461 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 461 L C 2.700 179.550 176.870 -0.033 0.000 1.094 461 L CA 1.490 56.309 54.840 -0.035 0.000 0.763 461 L CB -0.694 41.339 42.059 -0.043 0.000 0.908 461 L HN 0.349 nan 8.230 nan 0.000 0.437 462 S N 0.282 115.967 115.700 -0.024 0.000 2.392 462 S HA -0.201 4.269 4.470 -0.001 0.000 0.232 462 S C 2.014 176.598 174.600 -0.027 0.000 1.041 462 S CA 1.640 59.827 58.200 -0.022 0.000 1.026 462 S CB -0.443 62.749 63.200 -0.014 0.000 0.845 462 S HN 0.580 nan 8.310 nan 0.000 0.465 463 G N 1.149 109.934 108.800 -0.025 0.000 2.402 463 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.216 463 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.216 463 G C 1.387 176.263 174.900 -0.039 0.000 1.162 463 G CA 0.761 45.846 45.100 -0.025 0.000 0.777 463 G HN 0.518 nan 8.290 nan 0.000 0.539 464 L N 0.629 121.826 121.223 -0.042 0.000 2.093 464 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 464 L C 3.402 180.215 176.870 -0.095 0.000 1.085 464 L CA 0.900 55.704 54.840 -0.059 0.000 0.755 464 L CB -0.569 41.457 42.059 -0.054 0.000 0.904 464 L HN 0.303 nan 8.230 nan 0.000 0.435 465 A N -0.022 122.752 122.820 -0.076 0.000 1.908 465 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 465 A C 2.248 179.759 177.584 -0.121 0.000 1.181 465 A CA 2.058 54.047 52.037 -0.080 0.000 0.627 465 A CB -0.526 18.453 19.000 -0.036 0.000 0.818 465 A HN 0.386 nan 8.150 nan 0.000 0.445 466 Q N -0.706 119.036 119.800 -0.096 0.000 2.119 466 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 466 Q C 1.985 177.888 176.000 -0.161 0.000 0.972 466 Q CA 1.881 57.624 55.803 -0.101 0.000 0.847 466 Q CB -0.387 28.319 28.738 -0.053 0.000 0.903 466 Q HN 0.670 nan 8.270 nan 0.000 0.433 467 M N -1.026 118.482 119.600 -0.154 0.000 2.175 467 M HA -0.140 4.340 4.480 -0.001 0.000 0.264 467 M C 2.041 178.135 176.300 -0.343 0.000 1.063 467 M CA 1.314 56.507 55.300 -0.178 0.000 1.119 467 M CB -0.107 32.436 32.600 -0.094 0.000 1.377 467 M HN 0.317 nan 8.290 nan 0.000 0.415 468 M N -0.613 118.713 119.600 -0.457 0.000 2.065 468 M HA -0.271 4.209 4.480 -0.001 0.000 0.259 468 M C 2.154 177.748 176.300 -1.178 0.000 1.069 468 M CA 1.861 56.577 55.300 -0.974 0.000 1.110 468 M CB -0.515 31.572 32.600 -0.856 0.000 1.328 468 M HN 0.203 nan 8.290 nan 0.000 0.405 469 R N 0.129 120.263 120.500 -0.610 0.000 2.091 469 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 469 R C 1.711 177.624 176.300 -0.645 0.000 1.136 469 R CA 1.503 57.356 56.100 -0.411 0.000 0.959 469 R CB -0.511 29.641 30.300 -0.248 0.000 0.856 469 R HN 0.554 nan 8.270 nan 0.000 0.437 470 E N -0.328 119.512 120.200 -0.600 0.000 2.502 470 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 470 E C 1.430 177.831 176.600 -0.331 0.000 1.062 470 E CA 0.162 56.184 56.400 -0.630 0.000 0.867 470 E CB 0.172 29.771 29.700 -0.168 0.000 0.888 470 E HN 0.331 nan 8.360 nan 0.000 0.510 471 C N -0.014 119.051 119.300 -0.392 0.000 2.563 471 C HA 0.033 4.493 4.460 -0.001 0.000 0.268 471 C C 1.138 176.139 174.990 0.017 0.000 1.365 471 C CA -0.331 58.561 59.018 -0.211 0.000 1.754 471 C CB -0.578 26.938 27.740 -0.375 0.000 1.932 471 C HN 0.583 nan 8.230 nan 0.000 0.536 472 W N -0.705 120.491 121.300 -0.173 0.000 3.123 472 W HA 0.372 5.031 4.660 -0.001 0.000 0.383 472 W C -0.049 176.557 176.519 0.145 0.000 1.102 472 W CA -1.319 55.971 57.345 -0.091 0.000 1.865 472 W CB -1.309 27.944 29.460 -0.345 0.000 1.111 472 W HN 0.253 nan 8.180 nan 0.000 0.621 473 Y N 2.729 123.216 120.300 0.312 0.000 2.721 473 Y HA 0.015 4.564 4.550 -0.001 0.000 0.329 473 Y C -0.803 175.222 175.900 0.208 0.000 1.211 473 Y CA -1.432 56.787 58.100 0.198 0.000 1.512 473 Y CB -0.320 38.186 38.460 0.077 0.000 1.249 473 Y HN -0.156 nan 8.280 nan 0.000 0.549 474 P HA -0.209 nan 4.420 nan 0.000 0.216 474 P C 0.010 177.345 177.300 0.059 0.000 1.150 474 P CA 1.448 64.647 63.100 0.165 0.000 0.843 474 P CB 0.132 31.897 31.700 0.109 0.000 0.787 475 N N -0.282 118.433 118.700 0.026 0.000 2.402 475 N HA 0.049 4.789 4.740 -0.001 0.000 0.252 475 N C -1.708 173.698 175.510 -0.174 0.000 1.118 475 N CA -1.427 51.568 53.050 -0.091 0.000 0.945 475 N CB 0.895 39.309 38.487 -0.123 0.000 1.147 475 N HN -0.104 nan 8.380 nan 0.000 0.495 476 P HA -0.166 nan 4.420 nan 0.000 0.217 476 P C 1.047 177.676 177.300 -1.118 0.000 1.148 476 P CA 1.279 64.104 63.100 -0.458 0.000 0.828 476 P CB 0.144 31.644 31.700 -0.335 0.000 0.783 477 S N -1.305 113.705 115.700 -1.150 0.000 2.522 477 S HA 0.130 4.599 4.470 -0.001 0.000 0.227 477 S C 1.885 176.189 174.600 -0.494 0.000 0.986 477 S CA 0.612 58.118 58.200 -1.157 0.000 0.929 477 S CB -0.853 61.903 63.200 -0.739 0.000 0.769 477 S HN 0.109 nan 8.310 nan 0.000 0.529 478 A N 1.420 124.022 122.820 -0.362 0.000 2.167 478 A HA 0.211 4.531 4.320 -0.001 0.000 0.214 478 A C 1.207 178.787 177.584 -0.008 0.000 1.151 478 A CA -0.122 51.770 52.037 -0.242 0.000 0.735 478 A CB -0.169 18.590 19.000 -0.401 0.000 0.802 478 A HN 0.458 nan 8.150 nan 0.000 0.467 479 R N -0.444 120.072 120.500 0.026 0.000 2.582 479 R HA 0.465 4.805 4.340 -0.001 0.000 0.271 479 R C -0.433 175.965 176.300 0.164 0.000 1.078 479 R CA -0.503 55.714 56.100 0.195 0.000 1.127 479 R CB 0.507 30.912 30.300 0.174 0.000 1.038 479 R HN 0.307 nan 8.270 nan 0.000 0.500 480 L N 1.449 122.758 121.223 0.144 0.000 2.467 480 L HA 0.069 4.409 4.340 -0.001 0.000 0.270 480 L C 1.094 178.028 176.870 0.107 0.000 1.205 480 L CA 0.032 54.928 54.840 0.094 0.000 0.828 480 L CB 0.508 42.581 42.059 0.024 0.000 1.101 480 L HN 0.777 nan 8.230 nan 0.000 0.479 481 T N -0.964 113.643 114.554 0.088 0.000 2.874 481 T HA 0.372 4.721 4.350 -0.001 0.000 0.281 481 T C 1.054 175.721 174.700 -0.056 0.000 0.994 481 T CA -0.233 61.914 62.100 0.078 0.000 1.015 481 T CB 1.563 70.484 68.868 0.087 0.000 1.028 481 T HN 0.638 nan 8.240 nan 0.000 0.523 482 A N 0.729 123.474 122.820 -0.125 0.000 1.933 482 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 482 A C 2.137 179.593 177.584 -0.213 0.000 1.175 482 A CA 1.315 53.163 52.037 -0.316 0.000 0.628 482 A CB -1.009 17.706 19.000 -0.476 0.000 0.814 482 A HN 0.768 nan 8.150 nan 0.000 0.444 483 L N -0.223 120.936 121.223 -0.106 0.000 2.017 483 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 483 L C 2.405 179.243 176.870 -0.053 0.000 1.073 483 L CA 2.437 57.240 54.840 -0.062 0.000 0.745 483 L CB -0.761 41.289 42.059 -0.016 0.000 0.894 483 L HN 0.438 nan 8.230 nan 0.000 0.432 484 R N -0.542 119.934 120.500 -0.040 0.000 2.096 484 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 484 R C 2.204 178.474 176.300 -0.050 0.000 1.127 484 R CA 1.627 57.711 56.100 -0.027 0.000 0.968 484 R CB -0.388 29.911 30.300 -0.002 0.000 0.861 484 R HN 0.482 nan 8.270 nan 0.000 0.440 485 I N 0.558 121.068 120.570 -0.100 0.000 2.163 485 I HA -0.298 3.872 4.170 -0.001 0.000 0.240 485 I C 2.443 178.505 176.117 -0.092 0.000 1.081 485 I CA 1.546 62.773 61.300 -0.121 0.000 1.353 485 I CB -0.445 37.401 38.000 -0.255 0.000 1.054 485 I HN 0.240 nan 8.210 nan 0.000 0.407 486 K N 1.734 122.064 120.400 -0.117 0.000 2.032 486 K HA -0.297 4.023 4.320 -0.001 0.000 0.218 486 K C 2.130 178.712 176.600 -0.031 0.000 1.054 486 K CA 2.122 58.370 56.287 -0.064 0.000 0.941 486 K CB -0.127 32.335 32.500 -0.063 0.000 0.720 486 K HN 0.186 nan 8.250 nan 0.000 0.449 487 K N -0.313 120.070 120.400 -0.028 0.000 2.032 487 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 487 K C 2.273 178.868 176.600 -0.008 0.000 1.048 487 K CA 2.148 58.429 56.287 -0.011 0.000 0.927 487 K CB -0.275 32.222 32.500 -0.006 0.000 0.712 487 K HN 0.296 nan 8.250 nan 0.000 0.441 488 T N 2.048 116.594 114.554 -0.013 0.000 2.652 488 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 488 T C 1.864 176.561 174.700 -0.005 0.000 1.039 488 T CA 1.209 63.304 62.100 -0.009 0.000 1.153 488 T CB -0.280 68.580 68.868 -0.013 0.000 0.863 488 T HN 0.111 nan 8.240 nan 0.000 0.428 489 L N 0.812 122.032 121.223 -0.005 0.000 2.187 489 L HA -0.164 4.176 4.340 -0.001 0.000 0.213 489 L C 2.841 179.711 176.870 0.000 0.000 1.100 489 L CA 1.290 56.131 54.840 0.002 0.000 0.765 489 L CB -0.604 41.464 42.059 0.016 0.000 0.904 489 L HN 0.365 nan 8.230 nan 0.000 0.437 490 Q N -0.260 119.540 119.800 -0.001 0.000 2.119 490 Q HA -0.205 4.135 4.340 -0.001 0.000 0.201 490 Q C 2.184 178.186 176.000 0.004 0.000 0.972 490 Q CA 1.196 57.000 55.803 0.002 0.000 0.847 490 Q CB 0.007 28.747 28.738 0.003 0.000 0.903 490 Q HN 0.406 nan 8.270 nan 0.000 0.433 491 K N 0.803 121.205 120.400 0.003 0.000 1.991 491 K HA -0.170 4.149 4.320 -0.001 0.000 0.212 491 K C 2.074 178.678 176.600 0.006 0.000 1.049 491 K CA 1.551 57.841 56.287 0.005 0.000 0.932 491 K CB -0.218 32.285 32.500 0.004 0.000 0.717 491 K HN 0.157 nan 8.250 nan 0.000 0.441 492 I N 1.137 121.709 120.570 0.004 0.000 2.121 492 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 492 I C 1.489 177.612 176.117 0.010 0.000 1.047 492 I CA 1.188 62.491 61.300 0.005 0.000 1.308 492 I CB -1.073 36.928 38.000 0.001 0.000 1.015 492 I HN 0.187 nan 8.210 nan 0.000 0.410 493 S N 0.000 115.704 115.700 0.007 0.000 2.498 493 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 493 S CA 0.000 58.207 58.200 0.012 0.000 1.107 493 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517