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_X DATA FIRST_RESID 195 DATA SEQUENCE QRTVARQVAL VECVGKGRYG EVWRGLWHGE SVAVKIFSSR DEQSWFRETE DATA SEQUENCE IYNTVLLRHD NILGFIASDM TXXXXXXXLW LITHYHEHGS LYDFLQRQTL DATA SEQUENCE EPHLALRLAV SAACGLAHLH VEIXXXXXKP AIAHRDFKSR NVLVKSNLQC DATA SEQUENCE CIADLGLAVM XXXXXXXXXX XNNPRVGTKR YMAPEVLDEQ IRTDCFESYK DATA SEQUENCE WTDIWAFGLV LWEIARRXXX XXXXEDYRPP FYDVVPNDPS FEDMKKVVCV DATA SEQUENCE DQQTPTIPNR LAXXXXXXXL AQMMRECWYP NPSARLTALR IKKT 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 195 Q HA 0.000 nan 4.340 nan 0.000 0.214 195 Q C 0.000 175.973 176.000 -0.046 0.000 1.003 195 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 195 Q CB 0.000 28.651 28.738 -0.145 0.000 1.108 196 R N 0.656 121.155 120.500 -0.001 0.000 2.293 196 R HA 0.240 4.580 4.340 -0.000 0.000 0.219 196 R C 2.420 178.736 176.300 0.027 0.000 1.091 196 R CA 2.751 58.858 56.100 0.013 0.000 1.004 196 R CB -1.628 28.682 30.300 0.017 0.000 0.865 196 R HN 1.198 nan 8.270 nan 0.000 0.469 197 T N -0.436 114.148 114.554 0.050 0.000 2.894 197 T HA 0.331 4.681 4.350 -0.000 0.000 0.258 197 T C 2.478 177.296 174.700 0.197 0.000 1.043 197 T CA 1.854 64.026 62.100 0.121 0.000 1.141 197 T CB -0.399 68.564 68.868 0.158 0.000 0.873 197 T HN 0.634 nan 8.240 nan 0.000 0.449 198 V N 1.085 121.033 119.914 0.056 0.000 2.688 198 V HA 0.297 4.417 4.120 -0.000 0.000 0.256 198 V C 2.849 178.959 176.094 0.026 0.000 1.084 198 V CA 2.688 64.880 62.300 -0.180 0.000 1.103 198 V CB -1.135 30.288 31.823 -0.666 0.000 0.688 198 V HN 0.663 nan 8.190 nan 0.000 0.480 199 A N -0.149 122.727 122.820 0.092 0.000 1.911 199 A HA 0.204 4.523 4.320 -0.000 0.000 0.212 199 A C 2.577 180.262 177.584 0.168 0.000 1.189 199 A CA 1.809 53.967 52.037 0.201 0.000 0.639 199 A CB -0.507 18.580 19.000 0.145 0.000 0.839 199 A HN 0.759 nan 8.150 nan 0.000 0.449 200 R N -0.450 120.105 120.500 0.092 0.000 2.096 200 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 200 R C 1.992 178.367 176.300 0.126 0.000 1.127 200 R CA 2.163 58.300 56.100 0.061 0.000 0.968 200 R CB -1.069 29.253 30.300 0.037 0.000 0.861 200 R HN 0.604 nan 8.270 nan 0.000 0.440 201 Q N -0.562 119.371 119.800 0.223 0.000 2.331 201 Q HA 0.324 4.664 4.340 -0.000 0.000 0.203 201 Q C 1.197 177.348 176.000 0.252 0.000 0.944 201 Q CA 0.760 56.687 55.803 0.207 0.000 0.892 201 Q CB 0.080 28.946 28.738 0.214 0.000 0.983 201 Q HN 0.634 nan 8.270 nan 0.000 0.482 202 V N 0.846 120.998 119.914 0.398 0.000 2.540 202 V HA 0.418 4.538 4.120 -0.000 0.000 0.297 202 V C 0.197 176.417 176.094 0.210 0.000 1.024 202 V CA 0.428 62.939 62.300 0.352 0.000 1.105 202 V CB -0.075 31.947 31.823 0.332 0.000 0.938 202 V HN 0.183 nan 8.190 nan 0.000 0.482 203 A N 6.028 128.928 122.820 0.133 0.000 2.292 203 A HA 0.786 5.106 4.320 -0.000 0.000 0.319 203 A C -0.258 177.358 177.584 0.053 0.000 1.206 203 A CA -0.545 51.537 52.037 0.075 0.000 0.835 203 A CB 0.554 19.581 19.000 0.045 0.000 1.164 203 A HN 0.937 nan 8.150 nan 0.000 0.505 204 L N 3.482 124.707 121.223 0.003 0.000 2.290 204 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 204 L C 0.684 177.663 176.870 0.182 0.000 1.078 204 L CA -0.388 54.451 54.840 -0.001 0.000 0.815 204 L CB 1.414 43.222 42.059 -0.417 0.000 1.162 204 L HN 0.620 nan 8.230 nan 0.000 0.435 205 V N 1.459 121.566 119.914 0.323 0.000 2.854 205 V HA 0.199 4.319 4.120 -0.000 0.000 0.236 205 V C 0.368 176.621 176.094 0.266 0.000 1.157 205 V CA 0.419 62.865 62.300 0.243 0.000 1.187 205 V CB 0.371 32.240 31.823 0.077 0.000 0.949 205 V HN 0.699 nan 8.190 nan 0.000 0.488 206 E N -0.849 119.411 120.200 0.100 0.000 2.290 206 E HA 0.333 4.683 4.350 -0.000 0.000 0.274 206 E C -1.647 174.425 176.600 -0.880 0.000 0.889 206 E CA -0.403 55.795 56.400 -0.336 0.000 0.760 206 E CB 2.538 32.123 29.700 -0.192 0.000 1.206 206 E HN 0.352 nan 8.360 nan 0.000 0.419 207 C N 4.567 122.945 119.300 -1.537 0.000 2.349 207 C HA 0.272 4.732 4.460 -0.000 0.000 0.348 207 C C 1.437 176.057 174.990 -0.617 0.000 1.223 207 C CA -0.272 57.812 59.018 -1.556 0.000 1.746 207 C CB -1.173 25.705 27.740 -1.438 0.000 2.360 207 C HN 0.643 nan 8.230 nan 0.000 0.533 208 V N 4.197 123.893 119.914 -0.364 0.000 3.578 208 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 208 V C 0.737 176.800 176.094 -0.052 0.000 1.376 208 V CA 0.689 62.913 62.300 -0.125 0.000 1.083 208 V CB -0.488 31.350 31.823 0.026 0.000 0.911 208 V HN 1.070 nan 8.190 nan 0.000 0.433 209 G N -0.739 108.022 108.800 -0.064 0.000 2.732 209 G HA2 0.727 4.687 3.960 -0.000 0.000 0.296 209 G HA3 0.727 4.687 3.960 -0.000 0.000 0.296 209 G C -1.272 173.646 174.900 0.030 0.000 1.448 209 G CA 0.037 45.162 45.100 0.042 0.000 0.911 209 G HN 0.665 nan 8.290 nan 0.000 0.528 210 K N -0.712 119.686 120.400 -0.003 0.000 2.542 210 K HA 1.015 5.335 4.320 -0.000 0.000 0.259 210 K C -0.005 176.418 176.600 -0.295 0.000 0.932 210 K CA 0.059 56.258 56.287 -0.147 0.000 0.820 210 K CB 1.799 34.244 32.500 -0.090 0.000 1.345 210 K HN 2.516 nan 8.250 nan 0.000 0.432 211 G N -1.182 107.263 108.800 -0.591 0.000 2.427 211 G HA2 0.552 4.512 3.960 -0.000 0.000 0.306 211 G HA3 0.552 4.512 3.960 -0.000 0.000 0.306 211 G C 0.676 175.263 174.900 -0.521 0.000 1.280 211 G CA 0.971 45.730 45.100 -0.568 0.000 0.837 211 G HN 1.342 nan 8.290 nan 0.000 0.482 212 R N -1.246 119.086 120.500 -0.281 0.000 2.189 212 R HA 0.069 4.409 4.340 -0.000 0.000 0.223 212 R C 2.236 178.503 176.300 -0.055 0.000 1.092 212 R CA 2.546 58.584 56.100 -0.103 0.000 0.989 212 R CB -1.676 28.634 30.300 0.016 0.000 0.876 212 R HN 1.150 nan 8.270 nan 0.000 0.457 213 Y N -2.052 118.269 120.300 0.035 0.000 2.439 213 Y HA 0.345 4.895 4.550 -0.000 0.000 0.292 213 Y C 1.250 177.138 175.900 -0.020 0.000 1.130 213 Y CA -0.108 58.007 58.100 0.024 0.000 1.254 213 Y CB -0.211 38.234 38.460 -0.025 0.000 1.000 213 Y HN 0.518 nan 8.280 nan 0.000 0.554 214 G N -0.190 108.419 108.800 -0.318 0.000 2.204 214 G HA2 0.041 4.001 3.960 -0.000 0.000 0.153 214 G HA3 0.041 4.001 3.960 -0.000 0.000 0.153 214 G C -1.354 173.402 174.900 -0.240 0.000 1.295 214 G CA -0.374 44.642 45.100 -0.140 0.000 1.257 214 G HN 0.315 nan 8.290 nan 0.000 0.495 215 E N -1.238 118.975 120.200 0.022 0.000 2.356 215 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 215 E C -1.379 175.358 176.600 0.228 0.000 0.904 215 E CA -0.825 55.650 56.400 0.126 0.000 0.757 215 E CB 3.176 32.996 29.700 0.200 0.000 1.232 215 E HN 0.430 nan 8.360 nan 0.000 0.442 216 V N 1.823 121.872 119.914 0.226 0.000 2.495 216 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 216 V C -1.169 175.011 176.094 0.142 0.000 1.031 216 V CA -0.688 61.716 62.300 0.173 0.000 0.871 216 V CB 0.936 32.833 31.823 0.123 0.000 0.988 216 V HN 0.601 nan 8.190 nan 0.000 0.432 217 W N 2.956 124.219 121.300 -0.062 0.000 2.689 217 W HA 0.637 5.296 4.660 -0.000 0.000 0.340 217 W C 0.228 176.683 176.519 -0.107 0.000 1.060 217 W CA -0.732 56.560 57.345 -0.088 0.000 1.218 217 W CB 1.493 30.856 29.460 -0.162 0.000 1.410 217 W HN 0.360 nan 8.180 nan 0.000 0.528 218 R N 1.604 122.107 120.500 0.005 0.000 2.308 218 R HA 0.602 4.942 4.340 -0.000 0.000 0.305 218 R C 0.089 176.333 176.300 -0.094 0.000 1.053 218 R CA -0.069 55.854 56.100 -0.295 0.000 0.957 218 R CB 0.301 30.239 30.300 -0.602 0.000 1.022 218 R HN 0.722 nan 8.270 nan 0.000 0.461 219 G N 3.554 112.274 108.800 -0.134 0.000 2.533 219 G HA2 0.488 4.448 3.960 -0.000 0.000 0.304 219 G HA3 0.488 4.448 3.960 -0.000 0.000 0.304 219 G C -1.364 173.526 174.900 -0.017 0.000 1.263 219 G CA -0.747 44.340 45.100 -0.022 0.000 0.964 219 G HN 0.470 nan 8.290 nan 0.000 0.479 220 L N 0.624 121.871 121.223 0.040 0.000 2.296 220 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 220 L C -1.311 175.651 176.870 0.153 0.000 1.023 220 L CA -0.769 54.107 54.840 0.061 0.000 0.812 220 L CB 1.858 43.928 42.059 0.019 0.000 1.223 220 L HN 0.661 nan 8.230 nan 0.000 0.421 221 W N 3.142 124.434 121.300 -0.014 0.000 2.587 221 W HA 0.415 5.075 4.660 -0.000 0.000 0.324 221 W C 0.634 177.150 176.519 -0.004 0.000 1.008 221 W CA -0.032 57.312 57.345 -0.002 0.000 1.265 221 W CB 0.608 30.070 29.460 0.004 0.000 1.328 221 W HN 0.785 nan 8.180 nan 0.000 0.432 222 H N 2.749 121.484 119.070 -0.559 0.000 2.506 222 H HA 0.043 4.599 4.556 -0.000 0.000 0.323 222 H C 1.619 176.855 175.328 -0.152 0.000 1.076 222 H CA 1.798 57.548 56.048 -0.498 0.000 1.108 222 H CB -1.550 27.681 29.762 -0.886 0.000 1.569 222 H HN 2.276 nan 8.280 nan 0.000 0.399 223 G N -2.590 106.159 108.800 -0.086 0.000 2.458 223 G HA2 0.199 4.159 3.960 -0.000 0.000 0.237 223 G HA3 0.199 4.159 3.960 -0.000 0.000 0.237 223 G C 0.725 175.637 174.900 0.020 0.000 1.113 223 G CA 1.724 46.808 45.100 -0.028 0.000 0.655 223 G HN 2.414 nan 8.290 nan 0.000 0.513 224 E N 0.650 120.894 120.200 0.073 0.000 2.345 224 E HA 0.742 5.092 4.350 -0.000 0.000 0.259 224 E C 0.208 176.860 176.600 0.086 0.000 1.117 224 E CA 0.335 56.788 56.400 0.088 0.000 0.913 224 E CB 0.769 30.546 29.700 0.128 0.000 1.057 224 E HN 0.895 nan 8.360 nan 0.000 0.432 225 S N -0.341 115.390 115.700 0.053 0.000 2.480 225 S HA 0.577 5.047 4.470 -0.000 0.000 0.286 225 S C -0.038 174.589 174.600 0.045 0.000 1.180 225 S CA -0.072 58.129 58.200 0.003 0.000 1.075 225 S CB 0.684 63.873 63.200 -0.018 0.000 0.996 225 S HN 1.104 nan 8.310 nan 0.000 0.487 226 V N 0.164 120.079 119.914 0.002 0.000 3.040 226 V HA 1.002 5.122 4.120 -0.000 0.000 0.312 226 V C -0.284 175.828 176.094 0.029 0.000 1.115 226 V CA -1.392 60.937 62.300 0.049 0.000 0.998 226 V CB 1.421 33.263 31.823 0.030 0.000 1.042 226 V HN 0.877 nan 8.190 nan 0.000 0.433 227 A N 2.280 125.172 122.820 0.120 0.000 2.290 227 A HA 0.801 5.121 4.320 -0.000 0.000 0.310 227 A C -0.444 177.165 177.584 0.042 0.000 1.202 227 A CA -0.572 51.554 52.037 0.149 0.000 0.837 227 A CB 1.088 20.213 19.000 0.208 0.000 1.139 227 A HN 1.421 nan 8.150 nan 0.000 0.509 228 V N 3.642 123.560 119.914 0.007 0.000 2.349 228 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 228 V C 0.181 176.218 176.094 -0.095 0.000 1.014 228 V CA -0.587 61.643 62.300 -0.117 0.000 0.826 228 V CB 1.126 32.729 31.823 -0.367 0.000 1.009 228 V HN 0.901 nan 8.190 nan 0.000 0.431 229 K N 5.702 126.091 120.400 -0.018 0.000 2.284 229 K HA 0.510 4.830 4.320 -0.000 0.000 0.287 229 K C -0.661 175.934 176.600 -0.010 0.000 1.081 229 K CA -0.409 55.863 56.287 -0.025 0.000 0.910 229 K CB 0.510 32.972 32.500 -0.063 0.000 1.088 229 K HN 0.632 nan 8.250 nan 0.000 0.478 230 I N 5.833 126.361 120.570 -0.070 0.000 2.312 230 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 230 I C -0.178 176.022 176.117 0.138 0.000 1.031 230 I CA -0.629 60.693 61.300 0.036 0.000 1.293 230 I CB 0.425 38.384 38.000 -0.068 0.000 1.403 230 I HN 0.442 nan 8.210 nan 0.000 0.484 231 F N 3.976 124.029 119.950 0.171 0.000 2.389 231 F HA 0.215 4.742 4.527 -0.000 0.000 0.337 231 F C 1.244 177.112 175.800 0.114 0.000 1.112 231 F CA -0.196 57.913 58.000 0.182 0.000 1.192 231 F CB 1.174 40.296 39.000 0.205 0.000 1.185 231 F HN 0.480 nan 8.300 nan 0.000 0.552 232 S N 0.542 116.402 115.700 0.266 0.000 2.617 232 S HA 0.143 4.613 4.470 -0.000 0.000 0.269 232 S C 0.907 175.606 174.600 0.166 0.000 1.292 232 S CA -0.684 57.612 58.200 0.160 0.000 1.010 232 S CB 1.445 64.703 63.200 0.097 0.000 0.944 232 S HN 0.615 nan 8.310 nan 0.000 0.536 233 S N 1.312 117.072 115.700 0.100 0.000 2.400 233 S HA -0.096 4.374 4.470 -0.000 0.000 0.232 233 S C 2.482 177.134 174.600 0.086 0.000 1.025 233 S CA 1.450 59.694 58.200 0.073 0.000 0.993 233 S CB -0.750 62.475 63.200 0.042 0.000 0.808 233 S HN 0.886 nan 8.310 nan 0.000 0.478 234 R N 0.767 121.324 120.500 0.095 0.000 2.316 234 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 234 R C 1.207 177.591 176.300 0.140 0.000 1.029 234 R CA 1.460 57.619 56.100 0.099 0.000 1.018 234 R CB -0.660 29.691 30.300 0.085 0.000 0.888 234 R HN 0.332 nan 8.270 nan 0.000 0.471 235 D N -1.101 119.418 120.400 0.199 0.000 2.599 235 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 235 D C 0.785 177.272 176.300 0.312 0.000 1.313 235 D CA -0.192 53.979 54.000 0.285 0.000 0.815 235 D CB 0.164 41.198 40.800 0.390 0.000 1.077 235 D HN 0.567 nan 8.370 nan 0.000 0.492 236 E N -0.213 120.107 120.200 0.200 0.000 2.171 236 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 236 E C 1.427 178.152 176.600 0.208 0.000 0.997 236 E CA 0.900 57.387 56.400 0.145 0.000 0.810 236 E CB 0.197 29.935 29.700 0.063 0.000 0.738 236 E HN 0.248 nan 8.360 nan 0.000 0.467 237 Q N 0.012 119.921 119.800 0.181 0.000 2.230 237 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 237 Q C 1.969 178.092 176.000 0.206 0.000 0.963 237 Q CA 1.009 56.928 55.803 0.194 0.000 0.866 237 Q CB 0.195 29.012 28.738 0.131 0.000 0.931 237 Q HN 0.033 nan 8.270 nan 0.000 0.452 238 S N -0.687 115.135 115.700 0.202 0.000 2.368 238 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 238 S C 1.098 175.724 174.600 0.043 0.000 1.029 238 S CA 0.963 59.281 58.200 0.196 0.000 0.988 238 S CB -0.440 62.989 63.200 0.383 0.000 0.838 238 S HN 0.665 nan 8.310 nan 0.000 0.462 239 W N 1.504 122.504 121.300 -0.500 0.000 2.358 239 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 239 W C 1.769 178.148 176.519 -0.232 0.000 1.208 239 W CA 1.137 57.972 57.345 -0.849 0.000 1.274 239 W CB -0.494 28.267 29.460 -1.165 0.000 1.138 239 W HN 0.266 nan 8.180 nan 0.000 0.515 240 F N 1.639 121.514 119.950 -0.126 0.000 2.075 240 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 240 F C 2.602 178.208 175.800 -0.323 0.000 1.113 240 F CA 2.401 60.231 58.000 -0.283 0.000 1.218 240 F CB -0.923 38.092 39.000 0.024 0.000 0.984 240 F HN -0.223 nan 8.300 nan 0.000 0.472 241 R N 0.823 121.225 120.500 -0.163 0.000 2.081 241 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 241 R C 2.263 178.359 176.300 -0.340 0.000 1.131 241 R CA 2.010 57.960 56.100 -0.249 0.000 0.960 241 R CB -0.799 29.450 30.300 -0.085 0.000 0.856 241 R HN 0.491 nan 8.270 nan 0.000 0.436 242 E N -1.498 118.533 120.200 -0.282 0.000 2.106 242 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 242 E C 1.364 177.771 176.600 -0.321 0.000 0.984 242 E CA 1.537 57.789 56.400 -0.246 0.000 0.806 242 E CB 0.064 29.759 29.700 -0.008 0.000 0.750 242 E HN 0.310 nan 8.360 nan 0.000 0.458 243 T N 0.437 114.672 114.554 -0.532 0.000 2.777 243 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 243 T C 1.602 175.968 174.700 -0.555 0.000 1.040 243 T CA 1.116 62.855 62.100 -0.601 0.000 1.141 243 T CB -0.119 68.158 68.868 -0.985 0.000 0.868 243 T HN 0.247 nan 8.240 nan 0.000 0.444 244 E N 0.535 120.350 120.200 -0.642 0.000 2.017 244 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 244 E C 2.220 178.575 176.600 -0.409 0.000 0.997 244 E CA 1.105 57.178 56.400 -0.546 0.000 0.804 244 E CB -0.190 29.135 29.700 -0.625 0.000 0.757 244 E HN 0.452 nan 8.360 nan 0.000 0.448 245 I N 0.136 120.458 120.570 -0.414 0.000 2.163 245 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 245 I C 2.221 178.099 176.117 -0.399 0.000 1.085 245 I CA 1.157 62.224 61.300 -0.389 0.000 1.347 245 I CB -0.341 37.395 38.000 -0.440 0.000 1.044 245 I HN 0.209 nan 8.210 nan 0.000 0.408 246 Y N 1.027 121.024 120.300 -0.505 0.000 2.293 246 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 246 Y C 2.794 178.305 175.900 -0.647 0.000 1.137 246 Y CA 1.516 59.187 58.100 -0.715 0.000 1.202 246 Y CB -1.264 36.348 38.460 -1.414 0.000 0.990 246 Y HN 0.332 nan 8.280 nan 0.000 0.537 247 N N -1.470 117.005 118.700 -0.374 0.000 2.446 247 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 247 N C 1.708 177.131 175.510 -0.144 0.000 1.054 247 N CA 1.519 54.443 53.050 -0.210 0.000 0.905 247 N CB -0.574 37.806 38.487 -0.179 0.000 0.973 247 N HN 0.261 nan 8.380 nan 0.000 0.448 248 T N -0.892 113.558 114.554 -0.174 0.000 2.999 248 T HA 0.308 4.658 4.350 -0.000 0.000 0.247 248 T C 0.180 174.810 174.700 -0.117 0.000 1.012 248 T CA 0.200 62.215 62.100 -0.141 0.000 1.048 248 T CB 0.439 69.203 68.868 -0.172 0.000 1.020 248 T HN 0.213 nan 8.240 nan 0.000 0.478 249 V N 3.041 122.878 119.914 -0.130 0.000 2.417 249 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 249 V C -0.472 175.590 176.094 -0.053 0.000 1.024 249 V CA -1.101 61.137 62.300 -0.103 0.000 0.861 249 V CB 1.627 33.366 31.823 -0.140 0.000 0.985 249 V HN 0.283 nan 8.190 nan 0.000 0.436 250 L N 5.830 127.038 121.223 -0.024 0.000 2.536 250 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 250 L C 0.429 177.335 176.870 0.060 0.000 1.147 250 L CA 0.880 55.733 54.840 0.021 0.000 0.936 250 L CB -0.047 42.025 42.059 0.021 0.000 1.279 250 L HN 0.614 nan 8.230 nan 0.000 0.461 251 L N 3.582 124.863 121.223 0.096 0.000 2.781 251 L HA 0.399 4.739 4.340 -0.000 0.000 0.245 251 L C 1.510 178.518 176.870 0.230 0.000 1.118 251 L CA 0.669 55.612 54.840 0.171 0.000 0.918 251 L CB -0.397 41.715 42.059 0.088 0.000 1.246 251 L HN 0.666 nan 8.230 nan 0.000 0.526 252 R N 0.026 120.619 120.500 0.155 0.000 2.523 252 R HA 0.405 4.745 4.340 -0.000 0.000 0.281 252 R C -0.038 176.280 176.300 0.030 0.000 0.969 252 R CA 1.213 57.379 56.100 0.110 0.000 1.093 252 R CB -2.066 28.287 30.300 0.089 0.000 0.917 252 R HN 0.705 nan 8.270 nan 0.000 0.408 253 H N -1.743 117.323 119.070 -0.007 0.000 3.121 253 H HA 0.543 5.099 4.556 -0.000 0.000 0.337 253 H C 1.028 176.334 175.328 -0.037 0.000 1.198 253 H CA 0.733 56.698 56.048 -0.139 0.000 1.274 253 H CB 0.378 29.864 29.762 -0.460 0.000 1.954 253 H HN 1.048 nan 8.280 nan 0.000 0.531 254 D N -0.029 120.348 120.400 -0.039 0.000 2.190 254 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 254 D C 1.034 177.340 176.300 0.009 0.000 0.992 254 D CA 1.752 55.754 54.000 0.003 0.000 0.854 254 D CB -0.336 40.457 40.800 -0.012 0.000 0.936 254 D HN 0.731 nan 8.370 nan 0.000 0.462 255 N N -1.221 117.474 118.700 -0.008 0.000 2.320 255 N HA 0.398 5.138 4.740 -0.000 0.000 0.237 255 N C -0.839 174.714 175.510 0.072 0.000 1.129 255 N CA -0.103 52.959 53.050 0.021 0.000 0.854 255 N CB 1.061 39.562 38.487 0.023 0.000 1.083 255 N HN 0.450 nan 8.380 nan 0.000 0.504 256 I N 0.771 121.396 120.570 0.092 0.000 2.619 256 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 256 I C -0.876 175.354 176.117 0.188 0.000 1.100 256 I CA -1.206 60.190 61.300 0.159 0.000 1.043 256 I CB 2.297 40.409 38.000 0.187 0.000 1.239 256 I HN -0.065 nan 8.210 nan 0.000 0.420 257 L N 5.531 126.889 121.223 0.225 0.000 2.559 257 L HA 0.276 4.616 4.340 -0.000 0.000 0.274 257 L C 0.725 177.688 176.870 0.154 0.000 1.205 257 L CA 0.555 55.533 54.840 0.229 0.000 0.907 257 L CB 0.349 42.547 42.059 0.232 0.000 1.153 257 L HN 0.683 nan 8.230 nan 0.000 0.490 258 G N 4.948 113.752 108.800 0.008 0.000 2.378 258 G HA2 0.173 4.133 3.960 -0.000 0.000 0.255 258 G HA3 0.173 4.133 3.960 -0.000 0.000 0.255 258 G C -0.778 173.830 174.900 -0.487 0.000 1.270 258 G CA -0.450 44.438 45.100 -0.353 0.000 0.876 258 G HN 0.662 nan 8.290 nan 0.000 0.521 259 F N 2.915 122.514 119.950 -0.586 0.000 2.394 259 F HA 0.556 5.083 4.527 -0.000 0.000 0.340 259 F C 0.812 176.345 175.800 -0.445 0.000 1.105 259 F CA -0.889 56.697 58.000 -0.690 0.000 1.124 259 F CB 1.089 39.509 39.000 -0.967 0.000 1.145 259 F HN 0.309 nan 8.300 nan 0.000 0.505 260 I N 3.560 123.481 120.570 -1.082 0.000 3.366 260 I HA 0.420 4.590 4.170 -0.000 0.000 0.267 260 I C 0.363 175.835 176.117 -1.074 0.000 1.149 260 I CA 0.078 60.874 61.300 -0.839 0.000 1.436 260 I CB 0.364 38.048 38.000 -0.527 0.000 1.379 260 I HN 0.645 nan 8.210 nan 0.000 0.460 261 A N -0.218 121.873 122.820 -1.214 0.000 2.601 261 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 261 A C -1.165 176.242 177.584 -0.295 0.000 1.075 261 A CA -0.333 51.278 52.037 -0.709 0.000 0.671 261 A CB 1.799 20.610 19.000 -0.315 0.000 1.277 261 A HN -0.047 nan 8.150 nan 0.000 0.417 262 S N 0.198 115.963 115.700 0.108 0.000 2.571 262 S HA 0.661 5.131 4.470 -0.000 0.000 0.284 262 S C -2.033 172.776 174.600 0.349 0.000 1.128 262 S CA -0.459 57.949 58.200 0.346 0.000 0.970 262 S CB 1.425 64.821 63.200 0.327 0.000 1.039 262 S HN 0.771 nan 8.310 nan 0.000 0.485 263 D N 2.968 123.645 120.400 0.462 0.000 2.661 263 D HA 0.290 4.930 4.640 -0.000 0.000 0.228 263 D C -1.322 175.090 176.300 0.187 0.000 1.183 263 D CA -0.384 53.771 54.000 0.258 0.000 0.844 263 D CB 2.063 42.912 40.800 0.082 0.000 1.555 263 D HN 0.591 nan 8.370 nan 0.000 0.453 264 M N 3.327 122.948 119.600 0.035 0.000 2.036 264 M HA 0.250 4.730 4.480 -0.000 0.000 0.337 264 M C -0.671 175.494 176.300 -0.225 0.000 1.012 264 M CA -0.206 55.006 55.300 -0.147 0.000 0.962 264 M CB 0.643 33.187 32.600 -0.095 0.000 1.423 264 M HN 0.418 nan 8.290 nan 0.000 0.405 274 W N 3.864 125.214 121.300 0.084 0.000 2.666 274 W HA 0.761 5.421 4.660 -0.000 0.000 0.334 274 W C -0.796 176.066 176.519 0.572 0.000 1.051 274 W CA -0.937 56.603 57.345 0.324 0.000 1.224 274 W CB 1.914 31.479 29.460 0.175 0.000 1.405 274 W HN 0.203 nan 8.180 nan 0.000 0.513 275 L N 4.477 126.132 121.223 0.719 0.000 2.376 275 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 275 L C -1.225 175.802 176.870 0.262 0.000 0.987 275 L CA -0.558 54.605 54.840 0.540 0.000 0.828 275 L CB 0.893 43.356 42.059 0.674 0.000 1.249 275 L HN 0.311 nan 8.230 nan 0.000 0.409 276 I N 4.663 125.290 120.570 0.095 0.000 2.377 276 I HA 0.669 4.839 4.170 -0.000 0.000 0.293 276 I C 0.287 176.287 176.117 -0.195 0.000 0.987 276 I CA -0.089 61.183 61.300 -0.046 0.000 1.185 276 I CB 1.914 39.870 38.000 -0.072 0.000 1.341 276 I HN 0.793 nan 8.210 nan 0.000 0.455 277 T N 0.354 114.833 114.554 -0.124 0.000 2.804 277 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 277 T C -0.278 174.378 174.700 -0.075 0.000 1.099 277 T CA -0.912 61.081 62.100 -0.178 0.000 1.011 277 T CB 0.765 69.580 68.868 -0.089 0.000 1.291 277 T HN 0.493 nan 8.240 nan 0.000 0.523 278 H N -0.558 118.444 119.070 -0.114 0.000 2.929 278 H HA 0.258 4.814 4.556 -0.000 0.000 0.358 278 H C -1.059 174.140 175.328 -0.216 0.000 1.111 278 H CA -0.148 55.799 56.048 -0.167 0.000 1.409 278 H CB 0.307 29.942 29.762 -0.210 0.000 1.373 278 H HN 0.537 nan 8.280 nan 0.000 0.610 279 Y N 1.542 121.698 120.300 -0.241 0.000 2.360 279 Y HA 0.229 4.779 4.550 -0.000 0.000 0.337 279 Y C -0.855 174.783 175.900 -0.437 0.000 1.039 279 Y CA -0.905 57.046 58.100 -0.248 0.000 1.109 279 Y CB 0.785 39.183 38.460 -0.103 0.000 1.201 279 Y HN 0.627 nan 8.280 nan 0.000 0.458 280 H N 4.411 123.099 119.070 -0.637 0.000 2.708 280 H HA 0.250 4.806 4.556 -0.000 0.000 0.320 280 H C 0.521 175.399 175.328 -0.749 0.000 0.991 280 H CA -0.573 55.162 56.048 -0.521 0.000 1.243 280 H CB 1.600 31.201 29.762 -0.267 0.000 1.446 280 H HN 0.797 nan 8.280 nan 0.000 0.502 281 E N 1.548 121.477 120.200 -0.453 0.000 2.085 281 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 281 E C 0.776 177.311 176.600 -0.109 0.000 0.994 281 E CA 1.135 57.368 56.400 -0.279 0.000 0.801 281 E CB 0.062 29.689 29.700 -0.122 0.000 0.743 281 E HN 0.736 nan 8.360 nan 0.000 0.453 282 H N -0.272 118.760 119.070 -0.062 0.000 2.518 282 H HA -0.003 4.553 4.556 -0.000 0.000 0.289 282 H C 1.264 176.594 175.328 0.004 0.000 1.051 282 H CA -0.040 56.017 56.048 0.014 0.000 1.280 282 H CB 0.126 29.881 29.762 -0.013 0.000 1.380 282 H HN 0.267 nan 8.280 nan 0.000 0.566 283 G N 0.258 109.076 108.800 0.030 0.000 2.553 283 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 283 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 283 G C 0.143 175.053 174.900 0.017 0.000 1.277 283 G CA -0.116 44.988 45.100 0.007 0.000 0.910 283 G HN 0.538 nan 8.290 nan 0.000 0.576 284 S N -0.674 115.044 115.700 0.031 0.000 2.624 284 S HA 0.495 4.965 4.470 -0.000 0.000 0.263 284 S C 1.504 176.131 174.600 0.045 0.000 1.287 284 S CA 0.310 58.520 58.200 0.017 0.000 0.990 284 S CB 1.503 64.716 63.200 0.022 0.000 0.950 284 S HN 1.760 nan 8.310 nan 0.000 0.561 285 L N 0.555 121.785 121.223 0.011 0.000 2.083 285 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 285 L C 2.120 179.027 176.870 0.061 0.000 1.083 285 L CA 1.740 56.602 54.840 0.037 0.000 0.752 285 L CB -1.361 40.690 42.059 -0.013 0.000 0.899 285 L HN 0.864 nan 8.230 nan 0.000 0.433 286 Y N 0.522 120.775 120.300 -0.077 0.000 2.081 286 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 286 Y C 2.355 178.112 175.900 -0.239 0.000 1.163 286 Y CA 2.320 60.318 58.100 -0.171 0.000 1.135 286 Y CB -0.335 38.063 38.460 -0.103 0.000 0.970 286 Y HN 0.326 nan 8.280 nan 0.000 0.498 287 D N -0.461 119.967 120.400 0.045 0.000 2.104 287 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 287 D C 2.067 178.315 176.300 -0.085 0.000 0.994 287 D CA 1.682 55.670 54.000 -0.020 0.000 0.830 287 D CB -0.778 40.072 40.800 0.083 0.000 0.959 287 D HN 0.402 nan 8.370 nan 0.000 0.452 288 F N 1.830 121.680 119.950 -0.167 0.000 2.102 288 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 288 F C 2.557 178.223 175.800 -0.222 0.000 1.105 288 F CA 1.448 59.336 58.000 -0.187 0.000 1.239 288 F CB -0.637 38.265 39.000 -0.163 0.000 0.991 288 F HN -0.068 nan 8.300 nan 0.000 0.474 289 L N -0.616 120.503 121.223 -0.173 0.000 2.275 289 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 289 L C 2.149 178.783 176.870 -0.393 0.000 1.119 289 L CA 2.153 56.837 54.840 -0.260 0.000 0.790 289 L CB -1.826 40.160 42.059 -0.123 0.000 0.919 289 L HN 0.427 nan 8.230 nan 0.000 0.443 290 Q N -0.090 119.384 119.800 -0.544 0.000 2.020 290 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 290 Q C 2.611 178.434 176.000 -0.295 0.000 0.982 290 Q CA 3.281 58.795 55.803 -0.482 0.000 0.838 290 Q CB -0.201 28.250 28.738 -0.479 0.000 0.899 290 Q HN 0.691 nan 8.270 nan 0.000 0.423 291 R N -0.177 120.140 120.500 -0.306 0.000 2.128 291 R HA 0.176 4.515 4.340 -0.000 0.000 0.211 291 R C 0.798 176.908 176.300 -0.316 0.000 1.067 291 R CA 0.779 56.722 56.100 -0.261 0.000 1.010 291 R CB -0.412 29.753 30.300 -0.225 0.000 0.922 291 R HN 0.289 nan 8.270 nan 0.000 0.457 292 Q N 0.941 120.449 119.800 -0.487 0.000 2.235 292 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 292 Q C -0.686 175.075 176.000 -0.399 0.000 0.951 292 Q CA -0.194 55.279 55.803 -0.549 0.000 0.890 292 Q CB 1.988 30.077 28.738 -1.082 0.000 1.279 292 Q HN 0.562 nan 8.270 nan 0.000 0.444 293 T N -2.917 111.471 114.554 -0.277 0.000 2.929 293 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 293 T C -0.142 174.467 174.700 -0.153 0.000 1.014 293 T CA -0.820 61.167 62.100 -0.188 0.000 1.051 293 T CB 0.906 69.691 68.868 -0.138 0.000 1.028 293 T HN 0.434 nan 8.240 nan 0.000 0.485 294 L N 1.907 123.068 121.223 -0.102 0.000 2.325 294 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 294 L C 0.245 177.090 176.870 -0.042 0.000 1.004 294 L CA -1.410 53.400 54.840 -0.051 0.000 0.823 294 L CB 0.391 42.438 42.059 -0.020 0.000 1.236 294 L HN 1.131 nan 8.230 nan 0.000 0.415 295 E N 4.406 124.590 120.200 -0.026 0.000 2.415 295 E HA 0.138 4.488 4.350 -0.000 0.000 0.262 295 E C -1.489 175.102 176.600 -0.015 0.000 1.038 295 E CA -0.986 55.401 56.400 -0.022 0.000 0.921 295 E CB 1.195 30.887 29.700 -0.013 0.000 0.950 295 E HN 0.580 nan 8.360 nan 0.000 0.438 296 P HA -0.237 nan 4.420 nan 0.000 0.216 296 P C 1.301 178.598 177.300 -0.006 0.000 1.154 296 P CA 2.868 65.959 63.100 -0.016 0.000 0.865 296 P CB -0.230 31.459 31.700 -0.017 0.000 0.789 297 H N -0.612 118.456 119.070 -0.003 0.000 2.353 297 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 297 H C 1.989 177.322 175.328 0.008 0.000 1.103 297 H CA 1.945 57.994 56.048 0.002 0.000 1.293 297 H CB -1.402 28.361 29.762 0.002 0.000 1.372 297 H HN 0.046 nan 8.280 nan 0.000 0.501 298 L N 0.820 122.051 121.223 0.014 0.000 2.072 298 L HA 0.146 4.486 4.340 -0.000 0.000 0.205 298 L C 3.065 179.953 176.870 0.029 0.000 1.079 298 L CA 1.948 56.805 54.840 0.028 0.000 0.752 298 L CB -1.026 41.064 42.059 0.052 0.000 0.906 298 L HN 0.555 nan 8.230 nan 0.000 0.436 299 A N -0.522 122.310 122.820 0.020 0.000 1.917 299 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 299 A C 2.226 179.818 177.584 0.014 0.000 1.182 299 A CA 2.138 54.183 52.037 0.013 0.000 0.633 299 A CB -1.059 17.936 19.000 -0.008 0.000 0.819 299 A HN 0.492 nan 8.150 nan 0.000 0.448 300 L N -0.213 121.018 121.223 0.012 0.000 2.093 300 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 300 L C 2.696 179.580 176.870 0.023 0.000 1.085 300 L CA 2.628 57.479 54.840 0.019 0.000 0.755 300 L CB -1.055 41.012 42.059 0.013 0.000 0.904 300 L HN 0.419 nan 8.230 nan 0.000 0.435 301 R N 0.172 120.680 120.500 0.014 0.000 2.073 301 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 301 R C 2.185 178.488 176.300 0.005 0.000 1.134 301 R CA 2.040 58.145 56.100 0.008 0.000 0.952 301 R CB -1.789 28.511 30.300 -0.000 0.000 0.850 301 R HN 0.586 nan 8.270 nan 0.000 0.433 302 L N -0.050 121.173 121.223 -0.000 0.000 2.056 302 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 302 L C 3.194 180.081 176.870 0.029 0.000 1.078 302 L CA 1.292 56.126 54.840 -0.010 0.000 0.749 302 L CB -0.588 41.461 42.059 -0.017 0.000 0.901 302 L HN 0.533 nan 8.230 nan 0.000 0.433 303 A N -0.614 122.232 122.820 0.043 0.000 1.898 303 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 303 A C 2.374 180.054 177.584 0.159 0.000 1.181 303 A CA 1.820 53.910 52.037 0.089 0.000 0.620 303 A CB -0.859 18.185 19.000 0.073 0.000 0.819 303 A HN 0.213 nan 8.150 nan 0.000 0.442 304 V N 0.800 120.773 119.914 0.098 0.000 2.358 304 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 304 V C 2.849 178.992 176.094 0.081 0.000 1.047 304 V CA 2.860 65.211 62.300 0.085 0.000 1.035 304 V CB -0.454 31.396 31.823 0.045 0.000 0.658 304 V HN 0.791 nan 8.190 nan 0.000 0.452 305 S N 0.680 116.419 115.700 0.064 0.000 2.368 305 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 305 S C 2.161 176.817 174.600 0.093 0.000 1.029 305 S CA 1.250 59.480 58.200 0.049 0.000 0.988 305 S CB -0.718 62.489 63.200 0.012 0.000 0.838 305 S HN 0.781 nan 8.310 nan 0.000 0.462 306 A N 2.389 125.299 122.820 0.149 0.000 1.908 306 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 306 A C 2.551 180.333 177.584 0.330 0.000 1.181 306 A CA 1.905 54.105 52.037 0.272 0.000 0.627 306 A CB -1.533 17.659 19.000 0.319 0.000 0.818 306 A HN 0.880 nan 8.150 nan 0.000 0.445 307 A N -0.861 122.140 122.820 0.301 0.000 1.972 307 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 307 A C 2.487 180.046 177.584 -0.041 0.000 1.169 307 A CA 2.077 54.126 52.037 0.019 0.000 0.635 307 A CB -1.636 17.363 19.000 -0.002 0.000 0.810 307 A HN 1.146 nan 8.150 nan 0.000 0.446 308 C N -0.712 118.605 119.300 0.028 0.000 2.432 308 C HA 0.221 4.681 4.460 -0.000 0.000 0.277 308 C C 2.900 177.918 174.990 0.048 0.000 1.249 308 C CA 1.782 60.813 59.018 0.022 0.000 1.725 308 C CB -1.545 26.208 27.740 0.022 0.000 2.028 308 C HN 0.545 nan 8.230 nan 0.000 0.477 309 G N 0.230 109.076 108.800 0.076 0.000 2.491 309 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 309 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 309 G C 1.641 176.606 174.900 0.108 0.000 1.180 309 G CA 1.345 46.518 45.100 0.121 0.000 0.774 309 G HN 0.545 nan 8.290 nan 0.000 0.562 310 L N 1.257 122.480 121.223 0.000 0.000 2.093 310 L HA 0.200 4.540 4.340 -0.000 0.000 0.208 310 L C 3.143 179.836 176.870 -0.294 0.000 1.085 310 L CA 1.962 56.674 54.840 -0.213 0.000 0.755 310 L CB -0.686 41.077 42.059 -0.493 0.000 0.904 310 L HN 0.262 nan 8.230 nan 0.000 0.435 311 A N -1.597 121.105 122.820 -0.196 0.000 1.902 311 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 311 A C 2.401 180.000 177.584 0.024 0.000 1.181 311 A CA 1.820 53.792 52.037 -0.108 0.000 0.623 311 A CB -1.059 17.901 19.000 -0.068 0.000 0.818 311 A HN 0.697 nan 8.150 nan 0.000 0.443 312 H N -0.181 118.878 119.070 -0.019 0.000 2.353 312 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 312 H C 1.959 177.319 175.328 0.053 0.000 1.090 312 H CA 1.679 57.740 56.048 0.022 0.000 1.327 312 H CB -0.117 29.662 29.762 0.028 0.000 1.383 312 H HN 0.423 nan 8.280 nan 0.000 0.508 313 L N -0.173 121.075 121.223 0.041 0.000 2.012 313 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 313 L C 2.682 179.636 176.870 0.139 0.000 1.073 313 L CA 1.531 56.409 54.840 0.064 0.000 0.748 313 L CB -0.672 41.499 42.059 0.188 0.000 0.891 313 L HN 0.457 nan 8.230 nan 0.000 0.431 314 H N -1.734 117.331 119.070 -0.008 0.000 2.395 314 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 314 H C 0.744 176.087 175.328 0.025 0.000 1.070 314 H CA 0.157 56.220 56.048 0.026 0.000 1.356 314 H CB 0.364 30.110 29.762 -0.026 0.000 1.401 314 H HN 0.040 nan 8.280 nan 0.000 0.524 315 V N 2.430 122.401 119.914 0.095 0.000 2.488 315 V HA -0.001 4.119 4.120 -0.000 0.000 0.277 315 V C 0.096 176.170 176.094 -0.034 0.000 1.046 315 V CA -0.226 62.093 62.300 0.030 0.000 0.986 315 V CB 1.182 33.016 31.823 0.019 0.000 0.989 315 V HN 0.293 nan 8.190 nan 0.000 0.475 316 E N 5.980 126.159 120.200 -0.036 0.000 2.360 316 E HA 0.344 4.694 4.350 -0.000 0.000 0.269 316 E C -0.600 175.966 176.600 -0.055 0.000 1.022 316 E CA -0.222 56.135 56.400 -0.072 0.000 0.887 316 E CB 0.810 30.459 29.700 -0.085 0.000 0.990 316 E HN 0.680 nan 8.360 nan 0.000 0.426 324 P HA 0.206 nan 4.420 nan 0.000 0.271 324 P C -0.376 176.820 177.300 -0.173 0.000 1.244 324 P CA -0.464 62.536 63.100 -0.167 0.000 0.793 324 P CB 0.572 32.157 31.700 -0.191 0.000 0.984 325 A N 1.180 123.864 122.820 -0.226 0.000 2.450 325 A HA 0.439 4.759 4.320 -0.000 0.000 0.255 325 A C 0.228 177.769 177.584 -0.073 0.000 1.096 325 A CA -0.167 51.785 52.037 -0.142 0.000 0.778 325 A CB -0.784 18.108 19.000 -0.180 0.000 1.031 325 A HN 0.432 nan 8.150 nan 0.000 0.494 326 I N 1.609 122.264 120.570 0.141 0.000 2.498 326 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 326 I C 0.331 176.598 176.117 0.250 0.000 1.032 326 I CA -0.323 61.078 61.300 0.169 0.000 1.073 326 I CB 2.148 40.167 38.000 0.031 0.000 1.251 326 I HN 0.679 nan 8.210 nan 0.000 0.426 327 A N 4.232 127.167 122.820 0.192 0.000 2.317 327 A HA 0.400 4.720 4.320 -0.000 0.000 0.327 327 A C 0.474 178.129 177.584 0.119 0.000 1.178 327 A CA -0.424 51.636 52.037 0.040 0.000 0.817 327 A CB 0.656 19.507 19.000 -0.248 0.000 1.189 327 A HN 0.897 nan 8.150 nan 0.000 0.489 328 H N 1.506 120.664 119.070 0.145 0.000 2.284 328 H HA -0.018 4.538 4.556 -0.000 0.000 0.304 328 H C 1.188 176.587 175.328 0.117 0.000 1.069 328 H CA 2.090 58.230 56.048 0.152 0.000 1.327 328 H CB 0.100 30.022 29.762 0.266 0.000 1.387 328 H HN 0.921 nan 8.280 nan 0.000 0.498 329 R N -0.170 120.536 120.500 0.344 0.000 3.840 329 R HA -0.173 4.167 4.340 -0.000 0.000 0.464 329 R C -0.801 175.692 176.300 0.322 0.000 0.986 329 R CA 1.230 57.487 56.100 0.262 0.000 1.305 329 R CB -1.257 29.104 30.300 0.101 0.000 1.950 329 R HN 0.416 nan 8.270 nan 0.000 0.526 330 D N -0.486 120.227 120.400 0.521 0.000 3.078 330 D HA 0.143 4.783 4.640 -0.000 0.000 0.363 330 D C -1.229 175.205 176.300 0.224 0.000 1.391 330 D CA -0.352 53.873 54.000 0.376 0.000 0.754 330 D CB -0.058 40.915 40.800 0.288 0.000 1.238 330 D HN 0.123 nan 8.370 nan 0.000 0.500 331 F N 2.635 122.571 119.950 -0.023 0.000 2.472 331 F HA 0.320 4.847 4.527 -0.000 0.000 0.364 331 F C 0.404 176.042 175.800 -0.269 0.000 1.090 331 F CA 0.265 58.086 58.000 -0.299 0.000 1.188 331 F CB 0.189 39.101 39.000 -0.146 0.000 1.105 331 F HN -0.007 nan 8.300 nan 0.000 0.536 332 K N 1.692 121.578 120.400 -0.857 0.000 2.578 332 K HA 0.340 4.660 4.320 -0.000 0.000 0.287 332 K C 0.052 176.225 176.600 -0.713 0.000 1.010 332 K CA -0.264 55.482 56.287 -0.901 0.000 0.889 332 K CB 1.141 32.901 32.500 -1.234 0.000 1.514 332 K HN 0.354 nan 8.250 nan 0.000 0.424 333 S N -0.682 114.775 115.700 -0.404 0.000 2.423 333 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 333 S C 2.309 176.834 174.600 -0.125 0.000 1.014 333 S CA 1.014 59.112 58.200 -0.171 0.000 0.965 333 S CB -0.735 62.529 63.200 0.106 0.000 0.785 333 S HN 0.742 nan 8.310 nan 0.000 0.495 334 R N 1.862 122.264 120.500 -0.163 0.000 2.235 334 R HA 0.207 4.547 4.340 -0.000 0.000 0.213 334 R C 1.484 177.675 176.300 -0.183 0.000 1.059 334 R CA 1.237 57.246 56.100 -0.152 0.000 0.997 334 R CB -1.254 28.921 30.300 -0.209 0.000 0.884 334 R HN 0.544 nan 8.270 nan 0.000 0.462 335 N N 0.033 118.575 118.700 -0.263 0.000 2.251 335 N HA 0.176 4.916 4.740 -0.000 0.000 0.217 335 N C -1.244 174.123 175.510 -0.238 0.000 1.124 335 N CA 0.184 53.103 53.050 -0.218 0.000 0.843 335 N CB 1.223 39.594 38.487 -0.194 0.000 1.024 335 N HN 0.223 nan 8.380 nan 0.000 0.501 336 V N 1.556 121.323 119.914 -0.245 0.000 2.487 336 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 336 V C 0.018 176.045 176.094 -0.113 0.000 1.028 336 V CA -0.767 61.424 62.300 -0.183 0.000 0.860 336 V CB 2.262 33.942 31.823 -0.239 0.000 0.991 336 V HN -0.024 nan 8.190 nan 0.000 0.427 337 L N 4.395 125.563 121.223 -0.091 0.000 2.360 337 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 337 L C -0.405 176.346 176.870 -0.198 0.000 1.057 337 L CA -0.732 54.043 54.840 -0.109 0.000 0.803 337 L CB 1.956 43.981 42.059 -0.057 0.000 1.207 337 L HN 0.357 nan 8.230 nan 0.000 0.445 338 V N 2.112 121.895 119.914 -0.218 0.000 2.370 338 V HA 0.320 4.439 4.120 -0.000 0.000 0.283 338 V C 0.098 176.022 176.094 -0.283 0.000 1.023 338 V CA -0.896 61.219 62.300 -0.308 0.000 0.857 338 V CB 1.281 32.790 31.823 -0.524 0.000 0.985 338 V HN 0.648 nan 8.190 nan 0.000 0.443 339 K N 2.283 122.481 120.400 -0.338 0.000 2.117 339 K HA 0.344 4.663 4.320 -0.000 0.000 0.240 339 K C 1.349 177.863 176.600 -0.143 0.000 1.031 339 K CA -0.318 55.788 56.287 -0.301 0.000 0.909 339 K CB 0.487 32.807 32.500 -0.299 0.000 1.097 339 K HN 0.572 nan 8.250 nan 0.000 0.492 340 S N 1.215 116.848 115.700 -0.112 0.000 2.374 340 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 340 S C 1.146 175.729 174.600 -0.027 0.000 1.037 340 S CA 1.951 60.090 58.200 -0.102 0.000 1.024 340 S CB -0.487 62.673 63.200 -0.067 0.000 0.861 340 S HN 0.685 nan 8.310 nan 0.000 0.456 341 N N 1.567 120.245 118.700 -0.037 0.000 2.413 341 N HA 0.257 4.997 4.740 -0.000 0.000 0.207 341 N C 0.710 176.197 175.510 -0.038 0.000 1.206 341 N CA 0.674 53.710 53.050 -0.023 0.000 0.832 341 N CB -0.964 37.509 38.487 -0.024 0.000 1.037 341 N HN 0.377 nan 8.380 nan 0.000 0.467 342 L N -3.330 117.857 121.223 -0.059 0.000 3.737 342 L HA -0.104 4.236 4.340 -0.000 0.000 0.418 342 L C 0.570 177.359 176.870 -0.135 0.000 1.216 342 L CA 1.787 56.548 54.840 -0.132 0.000 0.915 342 L CB -3.162 38.855 42.059 -0.070 0.000 1.834 342 L HN 0.982 nan 8.230 nan 0.000 0.943 343 Q N -1.542 118.181 119.800 -0.128 0.000 2.301 343 Q HA 0.727 5.067 4.340 -0.000 0.000 0.267 343 Q C 0.279 176.189 176.000 -0.149 0.000 1.035 343 Q CA 0.043 55.782 55.803 -0.107 0.000 0.856 343 Q CB 1.744 30.440 28.738 -0.069 0.000 1.337 343 Q HN 1.673 nan 8.270 nan 0.000 0.450 344 C N 1.020 120.256 119.300 -0.106 0.000 2.443 344 C HA 0.852 5.312 4.460 -0.000 0.000 0.369 344 C C 0.796 175.739 174.990 -0.078 0.000 1.241 344 C CA -0.425 58.529 59.018 -0.105 0.000 2.413 344 C CB -0.106 27.611 27.740 -0.038 0.000 2.451 344 C HN 1.132 nan 8.230 nan 0.000 0.595 345 C N 1.361 120.610 119.300 -0.085 0.000 2.686 345 C HA 0.716 5.176 4.460 -0.000 0.000 0.318 345 C C -0.699 174.316 174.990 0.041 0.000 1.160 345 C CA -0.927 58.087 59.018 -0.006 0.000 1.396 345 C CB -0.699 27.032 27.740 -0.015 0.000 1.924 345 C HN 0.818 nan 8.230 nan 0.000 0.471 346 I N 3.041 123.682 120.570 0.118 0.000 2.519 346 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 346 I C 0.848 177.076 176.117 0.185 0.000 1.047 346 I CA 0.365 61.756 61.300 0.153 0.000 1.381 346 I CB 1.128 39.289 38.000 0.268 0.000 1.417 346 I HN 1.041 nan 8.210 nan 0.000 0.540 347 A N 3.818 126.742 122.820 0.174 0.000 2.437 347 A HA 0.612 4.932 4.320 -0.000 0.000 0.288 347 A C -0.541 177.203 177.584 0.266 0.000 1.201 347 A CA -0.403 51.757 52.037 0.204 0.000 0.795 347 A CB 1.157 20.232 19.000 0.126 0.000 1.359 347 A HN 0.767 nan 8.150 nan 0.000 0.435 348 D N -1.651 118.861 120.400 0.187 0.000 3.830 348 D HA -0.104 4.536 4.640 -0.000 0.000 0.247 348 D C -0.637 175.622 176.300 -0.067 0.000 1.073 348 D CA 0.357 54.429 54.000 0.120 0.000 1.116 348 D CB -1.014 39.852 40.800 0.110 0.000 0.909 348 D HN 0.308 nan 8.370 nan 0.000 0.418 349 L N 1.963 123.118 121.223 -0.113 0.000 2.653 349 L HA 0.366 4.706 4.340 -0.000 0.000 0.232 349 L C 2.488 179.236 176.870 -0.203 0.000 1.169 349 L CA 0.875 55.539 54.840 -0.294 0.000 0.951 349 L CB 0.183 42.013 42.059 -0.382 0.000 1.181 349 L HN 0.496 nan 8.230 nan 0.000 0.460 350 G N -0.667 108.092 108.800 -0.068 0.000 2.448 350 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 350 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 350 G C 1.327 176.219 174.900 -0.013 0.000 1.127 350 G CA 0.450 45.559 45.100 0.016 0.000 0.766 350 G HN 0.384 nan 8.290 nan 0.000 0.552 351 L N 0.420 121.610 121.223 -0.056 0.000 2.808 351 L HA 0.418 4.758 4.340 -0.000 0.000 0.246 351 L C 1.456 178.264 176.870 -0.104 0.000 1.153 351 L CA -0.562 54.253 54.840 -0.042 0.000 0.956 351 L CB 0.296 42.365 42.059 0.017 0.000 1.270 351 L HN 0.207 nan 8.230 nan 0.000 0.528 352 A N 0.903 123.629 122.820 -0.157 0.000 2.483 352 A HA 0.393 4.713 4.320 -0.000 0.000 0.238 352 A C -0.055 177.448 177.584 -0.135 0.000 1.070 352 A CA -0.005 51.939 52.037 -0.155 0.000 0.770 352 A CB 0.361 19.248 19.000 -0.188 0.000 1.008 352 A HN 0.108 nan 8.150 nan 0.000 0.497 353 V N 0.336 120.186 119.914 -0.107 0.000 2.823 353 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 353 V C -0.212 175.921 176.094 0.065 0.000 1.072 353 V CA -0.922 61.326 62.300 -0.086 0.000 0.937 353 V CB 1.460 33.135 31.823 -0.247 0.000 1.013 353 V HN 0.934 nan 8.190 nan 0.000 0.430 367 N N 1.858 120.596 118.700 0.064 0.000 2.447 367 N HA 0.176 4.916 4.740 -0.000 0.000 0.263 367 N C -1.454 174.098 175.510 0.070 0.000 1.226 367 N CA -0.989 52.107 53.050 0.077 0.000 0.906 367 N CB 1.569 40.108 38.487 0.087 0.000 1.060 367 N HN 0.285 nan 8.380 nan 0.000 0.468 368 P HA 0.046 nan 4.420 nan 0.000 0.225 368 P C 0.131 177.481 177.300 0.084 0.000 1.156 368 P CA 0.478 63.619 63.100 0.068 0.000 0.787 368 P CB 0.343 32.080 31.700 0.061 0.000 0.802 369 R N 0.528 121.089 120.500 0.102 0.000 2.640 369 R HA 0.198 4.538 4.340 -0.000 0.000 0.270 369 R C 0.288 176.660 176.300 0.120 0.000 1.024 369 R CA 0.207 56.379 56.100 0.120 0.000 1.085 369 R CB 0.307 30.691 30.300 0.140 0.000 0.963 369 R HN 0.012 nan 8.270 nan 0.000 0.426 370 V N -0.269 119.728 119.914 0.137 0.000 3.166 370 V HA 0.700 4.820 4.120 -0.000 0.000 0.317 370 V C 0.596 176.789 176.094 0.166 0.000 1.136 370 V CA -0.912 61.481 62.300 0.154 0.000 1.035 370 V CB 1.340 33.273 31.823 0.182 0.000 1.110 370 V HN 0.827 nan 8.190 nan 0.000 0.450 371 G N 0.441 109.348 108.800 0.177 0.000 2.647 371 G HA2 0.358 4.317 3.960 -0.000 0.000 0.234 371 G HA3 0.358 4.317 3.960 -0.000 0.000 0.234 371 G C 0.175 175.193 174.900 0.196 0.000 1.252 371 G CA 0.179 45.395 45.100 0.194 0.000 0.846 371 G HN 1.025 nan 8.290 nan 0.000 0.589 372 T N 1.470 116.163 114.554 0.232 0.000 2.867 372 T HA 0.038 4.388 4.350 -0.000 0.000 0.297 372 T C 1.649 176.489 174.700 0.234 0.000 0.989 372 T CA 0.145 62.404 62.100 0.264 0.000 1.159 372 T CB 1.128 70.227 68.868 0.385 0.000 0.928 372 T HN 0.573 nan 8.240 nan 0.000 0.538 373 K N 2.185 122.663 120.400 0.130 0.000 2.103 373 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 373 K C 2.452 179.011 176.600 -0.068 0.000 1.048 373 K CA 1.052 57.343 56.287 0.007 0.000 0.930 373 K CB -0.016 32.476 32.500 -0.014 0.000 0.716 373 K HN 0.398 nan 8.250 nan 0.000 0.444 374 R N -0.198 120.247 120.500 -0.091 0.000 2.152 374 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 374 R C 0.845 176.926 176.300 -0.365 0.000 1.117 374 R CA 1.481 57.384 56.100 -0.328 0.000 0.981 374 R CB 0.078 30.047 30.300 -0.551 0.000 0.870 374 R HN 0.282 nan 8.270 nan 0.000 0.451 375 Y N -1.039 119.361 120.300 0.166 0.000 2.507 375 Y HA 0.271 4.821 4.550 -0.000 0.000 0.254 375 Y C 0.243 176.321 175.900 0.297 0.000 1.171 375 Y CA -0.457 57.812 58.100 0.282 0.000 1.238 375 Y CB 0.318 38.929 38.460 0.252 0.000 1.148 375 Y HN -0.113 nan 8.280 nan 0.000 0.525 376 M N 1.152 120.866 119.600 0.189 0.000 2.219 376 M HA 0.294 4.774 4.480 -0.000 0.000 0.353 376 M C 0.659 176.813 176.300 -0.242 0.000 1.304 376 M CA -0.190 55.118 55.300 0.013 0.000 1.115 376 M CB 0.597 33.124 32.600 -0.121 0.000 1.664 376 M HN 0.277 nan 8.290 nan 0.000 0.459 377 A N 5.581 128.139 122.820 -0.436 0.000 2.386 377 A HA 0.309 4.629 4.320 -0.000 0.000 0.246 377 A C -1.758 175.361 177.584 -0.775 0.000 1.089 377 A CA -1.253 50.120 52.037 -1.106 0.000 0.790 377 A CB -0.425 18.203 19.000 -0.621 0.000 1.042 377 A HN 0.628 nan 8.150 nan 0.000 0.497 378 P HA -0.209 nan 4.420 nan 0.000 0.216 378 P C 1.275 178.404 177.300 -0.286 0.000 1.153 378 P CA 1.739 64.550 63.100 -0.482 0.000 0.858 378 P CB -0.001 31.461 31.700 -0.397 0.000 0.789 379 E N -0.169 119.885 120.200 -0.244 0.000 2.265 379 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 379 E C 1.732 178.281 176.600 -0.086 0.000 0.996 379 E CA 1.169 57.492 56.400 -0.127 0.000 0.832 379 E CB -1.239 28.410 29.700 -0.085 0.000 0.756 379 E HN 0.123 nan 8.360 nan 0.000 0.491 380 V N 1.326 121.172 119.914 -0.113 0.000 2.535 380 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 380 V C 2.529 178.615 176.094 -0.012 0.000 1.045 380 V CA 1.003 63.283 62.300 -0.033 0.000 1.058 380 V CB -0.401 31.407 31.823 -0.024 0.000 0.689 380 V HN 0.152 nan 8.190 nan 0.000 0.461 381 L N -0.283 120.842 121.223 -0.164 0.000 2.156 381 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 381 L C 2.144 179.023 176.870 0.014 0.000 1.095 381 L CA 1.137 55.832 54.840 -0.243 0.000 0.770 381 L CB -0.572 41.251 42.059 -0.393 0.000 0.914 381 L HN 0.296 nan 8.230 nan 0.000 0.439 382 D N 0.340 120.726 120.400 -0.022 0.000 2.269 382 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 382 D C 0.611 176.946 176.300 0.059 0.000 0.963 382 D CA 0.528 54.536 54.000 0.014 0.000 0.864 382 D CB 0.001 40.783 40.800 -0.030 0.000 0.936 382 D HN 0.322 nan 8.370 nan 0.000 0.505 383 E N -0.873 119.376 120.200 0.081 0.000 2.791 383 E HA -0.278 4.071 4.350 -0.000 0.000 0.271 383 E C 0.632 177.250 176.600 0.030 0.000 1.044 383 E CA 0.333 56.778 56.400 0.075 0.000 0.814 383 E CB -1.526 28.221 29.700 0.078 0.000 1.400 383 E HN 0.176 nan 8.360 nan 0.000 0.423 384 Q N 0.415 120.220 119.800 0.008 0.000 2.319 384 Q HA 0.305 4.645 4.340 -0.000 0.000 0.202 384 Q C 0.555 176.547 176.000 -0.014 0.000 0.896 384 Q CA -0.097 55.703 55.803 -0.005 0.000 0.942 384 Q CB 0.570 29.299 28.738 -0.015 0.000 1.083 384 Q HN 0.571 nan 8.270 nan 0.000 0.510 385 I N 0.989 121.547 120.570 -0.020 0.000 2.692 385 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 385 I C -0.232 175.849 176.117 -0.059 0.000 1.159 385 I CA -0.223 61.047 61.300 -0.050 0.000 1.423 385 I CB 0.597 38.549 38.000 -0.080 0.000 1.380 385 I HN 0.016 nan 8.210 nan 0.000 0.580 386 R N 5.314 125.769 120.500 -0.075 0.000 2.272 386 R HA 0.107 4.447 4.340 -0.000 0.000 0.334 386 R C 1.091 177.314 176.300 -0.128 0.000 1.117 386 R CA 0.235 56.298 56.100 -0.061 0.000 0.966 386 R CB 0.363 30.648 30.300 -0.024 0.000 1.049 386 R HN 0.848 nan 8.270 nan 0.000 0.477 387 T N -1.103 113.418 114.554 -0.056 0.000 3.163 387 T HA -0.091 4.259 4.350 -0.000 0.000 0.260 387 T C 0.569 175.345 174.700 0.126 0.000 1.156 387 T CA 0.769 62.883 62.100 0.023 0.000 1.072 387 T CB -0.117 68.830 68.868 0.131 0.000 0.937 387 T HN 0.598 nan 8.240 nan 0.000 0.528 388 D N -0.288 120.150 120.400 0.063 0.000 2.463 388 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 388 D C -0.158 176.187 176.300 0.076 0.000 1.174 388 D CA -0.789 53.265 54.000 0.091 0.000 0.829 388 D CB -0.739 40.097 40.800 0.060 0.000 0.993 388 D HN 0.381 nan 8.370 nan 0.000 0.497 389 C N 0.300 119.620 119.300 0.033 0.000 2.364 389 C HA 0.488 4.948 4.460 -0.000 0.000 0.324 389 C C 1.077 176.077 174.990 0.017 0.000 1.234 389 C CA -1.009 58.018 59.018 0.016 0.000 1.417 389 C CB -0.764 26.957 27.740 -0.031 0.000 2.101 389 C HN 0.367 nan 8.230 nan 0.000 0.466 390 F N 3.609 123.533 119.950 -0.043 0.000 2.146 390 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 390 F C 2.043 177.722 175.800 -0.202 0.000 1.096 390 F CA 2.114 60.107 58.000 -0.011 0.000 1.275 390 F CB 0.028 38.993 39.000 -0.059 0.000 1.008 390 F HN 0.795 nan 8.300 nan 0.000 0.480 391 E N -0.200 119.748 120.200 -0.421 0.000 2.097 391 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 391 E C 2.303 178.178 176.600 -1.208 0.000 1.000 391 E CA 1.574 57.400 56.400 -0.957 0.000 0.804 391 E CB -0.563 28.551 29.700 -0.977 0.000 0.740 391 E HN 0.359 nan 8.360 nan 0.000 0.454 392 S N 0.757 116.072 115.700 -0.641 0.000 2.372 392 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 392 S C 1.858 176.275 174.600 -0.305 0.000 1.044 392 S CA 1.555 59.598 58.200 -0.262 0.000 1.050 392 S CB -0.479 62.535 63.200 -0.310 0.000 0.901 392 S HN 0.307 nan 8.310 nan 0.000 0.447 393 Y N 1.659 121.769 120.300 -0.316 0.000 2.242 393 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 393 Y C 2.332 178.033 175.900 -0.333 0.000 1.137 393 Y CA 0.613 58.551 58.100 -0.270 0.000 1.181 393 Y CB -0.367 37.911 38.460 -0.303 0.000 0.989 393 Y HN 0.165 nan 8.280 nan 0.000 0.527 394 K N -1.009 119.070 120.400 -0.535 0.000 2.057 394 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 394 K C 1.783 178.334 176.600 -0.083 0.000 1.049 394 K CA 1.430 57.372 56.287 -0.576 0.000 0.931 394 K CB -0.370 31.555 32.500 -0.960 0.000 0.714 394 K HN 0.350 nan 8.250 nan 0.000 0.440 395 W N 0.988 122.263 121.300 -0.041 0.000 2.425 395 W HA -0.090 4.570 4.660 -0.000 0.000 0.277 395 W C 2.353 178.952 176.519 0.133 0.000 1.231 395 W CA 1.561 58.938 57.345 0.053 0.000 1.248 395 W CB -1.106 28.365 29.460 0.018 0.000 1.117 395 W HN 0.257 nan 8.180 nan 0.000 0.568 396 T N -2.824 111.911 114.554 0.301 0.000 2.942 396 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 396 T C 1.327 176.241 174.700 0.357 0.000 1.062 396 T CA 1.373 63.649 62.100 0.293 0.000 1.139 396 T CB -0.296 68.698 68.868 0.210 0.000 0.883 396 T HN -0.193 nan 8.240 nan 0.000 0.468 397 D N 1.575 122.155 120.400 0.300 0.000 2.123 397 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 397 D C 2.106 178.543 176.300 0.230 0.000 0.992 397 D CA 0.793 54.956 54.000 0.271 0.000 0.833 397 D CB -0.236 40.740 40.800 0.293 0.000 0.954 397 D HN 0.322 nan 8.370 nan 0.000 0.455 398 I N 0.372 121.106 120.570 0.273 0.000 2.142 398 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 398 I C 2.428 178.779 176.117 0.389 0.000 1.078 398 I CA 0.789 62.239 61.300 0.251 0.000 1.343 398 I CB -1.275 36.886 38.000 0.269 0.000 1.046 398 I HN 0.317 nan 8.210 nan 0.000 0.405 399 W N 2.606 124.069 121.300 0.273 0.000 2.290 399 W HA -0.351 4.309 4.660 -0.000 0.000 0.328 399 W C 2.591 179.297 176.519 0.311 0.000 1.272 399 W CA 2.930 60.453 57.345 0.295 0.000 1.262 399 W CB -0.488 29.112 29.460 0.233 0.000 1.151 399 W HN 0.186 nan 8.180 nan 0.000 0.473 400 A N -0.015 123.148 122.820 0.572 0.000 1.978 400 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 400 A C 1.945 179.796 177.584 0.445 0.000 1.170 400 A CA 1.779 54.127 52.037 0.518 0.000 0.636 400 A CB -1.555 17.794 19.000 0.581 0.000 0.810 400 A HN 0.469 nan 8.150 nan 0.000 0.448 401 F N 0.929 120.994 119.950 0.192 0.000 2.102 401 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 401 F C 2.369 178.280 175.800 0.186 0.000 1.105 401 F CA 1.559 59.615 58.000 0.095 0.000 1.239 401 F CB -0.653 38.219 39.000 -0.213 0.000 0.991 401 F HN 0.231 nan 8.300 nan 0.000 0.474 402 G N 0.734 109.758 108.800 0.373 0.000 2.469 402 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 402 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 402 G C 1.695 176.757 174.900 0.271 0.000 1.150 402 G CA 1.375 46.729 45.100 0.423 0.000 0.763 402 G HN 0.431 nan 8.290 nan 0.000 0.561 403 L N 0.071 121.303 121.223 0.015 0.000 2.083 403 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 403 L C 2.964 179.936 176.870 0.170 0.000 1.083 403 L CA 0.409 55.219 54.840 -0.051 0.000 0.752 403 L CB -0.373 41.668 42.059 -0.029 0.000 0.899 403 L HN 0.096 nan 8.230 nan 0.000 0.433 404 V N -0.258 119.742 119.914 0.143 0.000 2.427 404 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 404 V C 2.362 178.463 176.094 0.013 0.000 1.051 404 V CA 1.385 63.734 62.300 0.081 0.000 1.048 404 V CB -0.308 31.527 31.823 0.020 0.000 0.666 404 V HN 0.338 nan 8.190 nan 0.000 0.456 405 L N -1.493 119.696 121.223 -0.056 0.000 2.017 405 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 405 L C 2.331 179.265 176.870 0.106 0.000 1.073 405 L CA 2.345 57.178 54.840 -0.012 0.000 0.745 405 L CB -0.579 41.503 42.059 0.038 0.000 0.894 405 L HN 0.523 nan 8.230 nan 0.000 0.432 406 W N 1.545 122.859 121.300 0.023 0.000 2.304 406 W HA -0.275 4.385 4.660 -0.000 0.000 0.315 406 W C 2.464 178.962 176.519 -0.035 0.000 1.233 406 W CA 2.147 59.498 57.345 0.010 0.000 1.261 406 W CB -0.134 29.300 29.460 -0.043 0.000 1.150 406 W HN 0.127 nan 8.180 nan 0.000 0.494 407 E N -0.182 120.136 120.200 0.197 0.000 2.085 407 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 407 E C 2.105 178.658 176.600 -0.079 0.000 0.994 407 E CA 1.914 58.334 56.400 0.033 0.000 0.801 407 E CB -0.534 29.326 29.700 0.267 0.000 0.743 407 E HN 0.412 nan 8.360 nan 0.000 0.453 408 I N 1.004 121.553 120.570 -0.035 0.000 2.202 408 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 408 I C 2.608 178.655 176.117 -0.117 0.000 1.091 408 I CA 0.871 62.144 61.300 -0.045 0.000 1.368 408 I CB -0.358 37.629 38.000 -0.022 0.000 1.058 408 I HN 0.074 nan 8.210 nan 0.000 0.410 409 A N 0.968 123.693 122.820 -0.158 0.000 1.883 409 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 409 A C 2.428 179.835 177.584 -0.295 0.000 1.186 409 A CA 2.009 53.931 52.037 -0.193 0.000 0.624 409 A CB -0.764 18.133 19.000 -0.172 0.000 0.822 409 A HN 0.374 nan 8.150 nan 0.000 0.444 410 R N -1.054 119.139 120.500 -0.512 0.000 2.139 410 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 410 R C 1.259 177.357 176.300 -0.338 0.000 1.145 410 R CA 1.379 57.139 56.100 -0.566 0.000 0.976 410 R CB -0.085 29.648 30.300 -0.944 0.000 0.866 410 R HN 0.417 nan 8.270 nan 0.000 0.449 420 D N 0.018 120.333 120.400 -0.142 0.000 2.382 420 D HA 0.492 5.132 4.640 -0.000 0.000 0.240 420 D C 0.185 176.394 176.300 -0.151 0.000 1.146 420 D CA 0.319 54.248 54.000 -0.118 0.000 0.897 420 D CB 0.316 41.060 40.800 -0.092 0.000 1.197 420 D HN 1.122 nan 8.370 nan 0.000 0.432 421 Y N 1.552 121.728 120.300 -0.205 0.000 2.620 421 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 421 Y C 0.456 176.238 175.900 -0.196 0.000 1.186 421 Y CA 0.272 58.241 58.100 -0.219 0.000 1.467 421 Y CB 0.494 38.813 38.460 -0.236 0.000 1.262 421 Y HN 0.423 nan 8.280 nan 0.000 0.550 422 R N 6.823 126.721 120.500 -1.003 0.000 2.725 422 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 422 R C -2.920 172.933 176.300 -0.746 0.000 0.987 422 R CA -2.214 53.448 56.100 -0.730 0.000 0.901 422 R CB 1.441 31.313 30.300 -0.713 0.000 1.207 422 R HN 0.485 nan 8.270 nan 0.000 0.463 423 P HA 0.271 nan 4.420 nan 0.000 0.274 423 P C -2.553 174.826 177.300 0.133 0.000 1.246 423 P CA -1.704 61.457 63.100 0.101 0.000 0.795 423 P CB -0.296 31.569 31.700 0.275 0.000 1.006 424 P HA 0.046 nan 4.420 nan 0.000 0.266 424 P C -0.266 176.843 177.300 -0.318 0.000 1.195 424 P CA 0.463 63.236 63.100 -0.545 0.000 0.768 424 P CB -0.356 31.047 31.700 -0.496 0.000 0.838 425 F N -0.314 119.375 119.950 -0.436 0.000 3.034 425 F HA -0.271 4.256 4.527 -0.000 0.000 0.286 425 F C 1.405 177.084 175.800 -0.202 0.000 0.804 425 F CA 0.809 58.622 58.000 -0.312 0.000 1.161 425 F CB -3.074 35.761 39.000 -0.274 0.000 1.317 425 F HN 0.453 nan 8.300 nan 0.000 0.453 426 Y N 1.190 121.458 120.300 -0.053 0.000 2.298 426 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 426 Y C 1.816 177.727 175.900 0.018 0.000 1.164 426 Y CA 1.688 59.792 58.100 0.008 0.000 1.229 426 Y CB -0.603 37.870 38.460 0.021 0.000 0.977 426 Y HN 0.302 nan 8.280 nan 0.000 0.538 427 D N 0.440 120.178 120.400 -1.103 0.000 2.340 427 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 427 D C 1.253 177.344 176.300 -0.350 0.000 1.039 427 D CA 0.946 54.398 54.000 -0.912 0.000 0.866 427 D CB -0.280 39.908 40.800 -1.020 0.000 0.913 427 D HN 0.466 nan 8.370 nan 0.000 0.523 428 V N -4.566 115.225 119.914 -0.205 0.000 3.426 428 V HA 0.620 4.740 4.120 -0.000 0.000 0.279 428 V C 0.571 176.619 176.094 -0.076 0.000 1.544 428 V CA 0.155 62.394 62.300 -0.102 0.000 1.017 428 V CB -0.225 31.569 31.823 -0.050 0.000 0.821 428 V HN 0.172 nan 8.190 nan 0.000 0.432 429 V N 0.264 120.144 119.914 -0.058 0.000 3.007 429 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 429 V C -2.667 173.419 176.094 -0.013 0.000 1.120 429 V CA -2.442 59.828 62.300 -0.050 0.000 0.980 429 V CB 2.001 33.774 31.823 -0.083 0.000 1.033 429 V HN 0.040 nan 8.190 nan 0.000 0.429 430 P HA 0.123 nan 4.420 nan 0.000 0.273 430 P C 0.588 177.910 177.300 0.037 0.000 1.250 430 P CA 0.448 63.559 63.100 0.019 0.000 0.793 430 P CB 0.553 32.261 31.700 0.014 0.000 1.011 431 N N 0.021 118.755 118.700 0.057 0.000 2.205 431 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 431 N C -0.290 175.260 175.510 0.066 0.000 1.015 431 N CA 1.224 54.322 53.050 0.079 0.000 0.862 431 N CB -0.307 38.235 38.487 0.092 0.000 0.986 431 N HN 0.199 nan 8.380 nan 0.000 0.429 432 D N 0.832 121.260 120.400 0.048 0.000 2.502 432 D HA 0.295 4.935 4.640 -0.000 0.000 0.301 432 D C -2.367 173.949 176.300 0.026 0.000 1.202 432 D CA -1.366 52.660 54.000 0.043 0.000 0.878 432 D CB 1.022 41.852 40.800 0.048 0.000 1.062 432 D HN 0.336 nan 8.370 nan 0.000 0.499 433 P HA 0.082 nan 4.420 nan 0.000 0.269 433 P C 0.202 177.501 177.300 -0.001 0.000 1.215 433 P CA -0.303 62.785 63.100 -0.019 0.000 0.780 433 P CB 0.923 32.581 31.700 -0.070 0.000 0.898 434 S N 0.810 116.513 115.700 0.006 0.000 2.652 434 S HA 0.178 4.648 4.470 -0.000 0.000 0.270 434 S C 1.031 175.665 174.600 0.056 0.000 1.243 434 S CA -0.574 57.656 58.200 0.051 0.000 0.999 434 S CB 0.210 63.444 63.200 0.057 0.000 0.973 434 S HN 0.389 nan 8.310 nan 0.000 0.544 435 F N 1.606 121.544 119.950 -0.020 0.000 2.236 435 F HA -0.064 4.463 4.527 -0.000 0.000 0.302 435 F C 2.635 178.408 175.800 -0.046 0.000 1.073 435 F CA 2.301 60.284 58.000 -0.028 0.000 1.336 435 F CB -0.639 38.353 39.000 -0.014 0.000 1.040 435 F HN 0.897 nan 8.300 nan 0.000 0.507 436 E N -0.413 119.875 120.200 0.146 0.000 2.140 436 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 436 E C 1.768 178.354 176.600 -0.023 0.000 0.973 436 E CA 1.107 57.551 56.400 0.072 0.000 0.829 436 E CB -0.841 28.901 29.700 0.070 0.000 0.781 436 E HN 0.401 nan 8.360 nan 0.000 0.466 437 D N 0.206 120.580 120.400 -0.043 0.000 2.104 437 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 437 D C 1.998 178.203 176.300 -0.158 0.000 0.994 437 D CA 1.472 55.422 54.000 -0.084 0.000 0.830 437 D CB -0.094 40.661 40.800 -0.074 0.000 0.959 437 D HN 0.274 nan 8.370 nan 0.000 0.452 438 M N 0.494 119.966 119.600 -0.214 0.000 2.156 438 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 438 M C 2.083 178.201 176.300 -0.303 0.000 1.067 438 M CA 0.864 55.967 55.300 -0.328 0.000 1.131 438 M CB -0.872 31.501 32.600 -0.377 0.000 1.368 438 M HN -0.025 nan 8.290 nan 0.000 0.416 439 K N 0.813 121.063 120.400 -0.250 0.000 2.044 439 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 439 K C 2.125 178.647 176.600 -0.130 0.000 1.049 439 K CA 1.805 57.985 56.287 -0.178 0.000 0.927 439 K CB -0.105 32.354 32.500 -0.069 0.000 0.713 439 K HN 0.240 nan 8.250 nan 0.000 0.443 440 K N 0.291 120.626 120.400 -0.108 0.000 2.026 440 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 440 K C 1.940 178.480 176.600 -0.101 0.000 1.048 440 K CA 1.439 57.676 56.287 -0.083 0.000 0.929 440 K CB 0.012 32.473 32.500 -0.065 0.000 0.713 440 K HN -0.006 nan 8.250 nan 0.000 0.439 441 V N 0.612 120.435 119.914 -0.152 0.000 2.323 441 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 441 V C 2.265 178.268 176.094 -0.152 0.000 1.041 441 V CA 1.443 63.645 62.300 -0.164 0.000 1.025 441 V CB 0.127 31.791 31.823 -0.265 0.000 0.656 441 V HN 0.191 nan 8.190 nan 0.000 0.451 442 V N -1.549 118.230 119.914 -0.225 0.000 2.535 442 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 442 V C 2.213 178.253 176.094 -0.089 0.000 1.045 442 V CA 1.801 64.009 62.300 -0.153 0.000 1.058 442 V CB -0.045 31.625 31.823 -0.254 0.000 0.689 442 V HN 0.614 nan 8.190 nan 0.000 0.461 443 C N -1.522 117.711 119.300 -0.112 0.000 2.587 443 C HA 0.134 4.594 4.460 -0.000 0.000 0.287 443 C C 2.634 177.597 174.990 -0.045 0.000 1.374 443 C CA 0.121 59.092 59.018 -0.079 0.000 1.770 443 C CB -0.098 27.587 27.740 -0.091 0.000 2.137 443 C HN 0.336 nan 8.230 nan 0.000 0.550 444 V N 1.874 121.760 119.914 -0.046 0.000 2.270 444 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 444 V C 1.812 177.895 176.094 -0.018 0.000 1.043 444 V CA 2.294 64.576 62.300 -0.029 0.000 1.014 444 V CB -0.635 31.170 31.823 -0.029 0.000 0.645 444 V HN 0.471 nan 8.190 nan 0.000 0.447 445 D N -1.091 119.295 120.400 -0.022 0.000 2.347 445 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 445 D C 1.257 177.567 176.300 0.016 0.000 0.985 445 D CA 0.243 54.239 54.000 -0.007 0.000 0.879 445 D CB -0.169 40.623 40.800 -0.015 0.000 0.919 445 D HN 0.366 nan 8.370 nan 0.000 0.526 446 Q N 0.338 120.151 119.800 0.021 0.000 2.453 446 Q HA -0.195 4.144 4.340 -0.000 0.000 0.294 446 Q C -0.743 175.321 176.000 0.106 0.000 1.295 446 Q CA 0.525 56.365 55.803 0.062 0.000 0.853 446 Q CB -1.111 27.661 28.738 0.056 0.000 1.193 446 Q HN 0.348 nan 8.270 nan 0.000 0.461 447 Q N 0.040 119.904 119.800 0.107 0.000 2.259 447 Q HA 0.528 4.868 4.340 -0.000 0.000 0.246 447 Q C 0.339 176.486 176.000 0.245 0.000 0.920 447 Q CA 0.629 56.519 55.803 0.145 0.000 0.895 447 Q CB 1.527 30.342 28.738 0.128 0.000 1.220 447 Q HN 0.432 nan 8.270 nan 0.000 0.439 448 T N -1.835 112.789 114.554 0.116 0.000 2.906 448 T HA 0.552 4.902 4.350 -0.000 0.000 0.295 448 T C -2.725 171.692 174.700 -0.471 0.000 1.075 448 T CA -2.292 59.709 62.100 -0.165 0.000 1.005 448 T CB 1.331 70.161 68.868 -0.064 0.000 1.136 448 T HN 0.199 nan 8.240 nan 0.000 0.498 449 P HA 0.181 nan 4.420 nan 0.000 0.266 449 P C 0.440 177.515 177.300 -0.376 0.000 1.215 449 P CA -0.047 62.393 63.100 -1.100 0.000 0.763 449 P CB -0.136 30.348 31.700 -2.026 0.000 0.806 450 T N 1.918 116.424 114.554 -0.081 0.000 2.778 450 T HA 0.032 4.382 4.350 -0.000 0.000 0.282 450 T C 0.611 175.500 174.700 0.315 0.000 0.983 450 T CA -0.341 61.845 62.100 0.142 0.000 1.193 450 T CB -0.487 68.460 68.868 0.131 0.000 0.938 450 T HN 0.219 nan 8.240 nan 0.000 0.523 451 I N 6.512 127.283 120.570 0.335 0.000 2.680 451 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 451 I C -1.464 174.767 176.117 0.190 0.000 1.144 451 I CA -1.655 59.826 61.300 0.301 0.000 1.370 451 I CB -0.099 37.991 38.000 0.150 0.000 1.420 451 I HN 0.544 nan 8.210 nan 0.000 0.540 452 P HA 0.077 nan 4.420 nan 0.000 0.270 452 P C 0.573 177.906 177.300 0.055 0.000 1.223 452 P CA -0.051 63.110 63.100 0.101 0.000 0.785 452 P CB 0.477 32.202 31.700 0.041 0.000 0.923 453 N N 0.907 119.630 118.700 0.039 0.000 2.434 453 N HA -0.073 4.667 4.740 -0.000 0.000 0.196 453 N C 1.327 176.841 175.510 0.005 0.000 1.183 453 N CA 0.095 53.158 53.050 0.022 0.000 0.849 453 N CB -0.715 37.786 38.487 0.023 0.000 0.992 453 N HN 0.294 nan 8.380 nan 0.000 0.460 454 R N -0.086 120.411 120.500 -0.005 0.000 2.449 454 R HA 0.348 4.688 4.340 -0.000 0.000 0.262 454 R C -0.838 175.450 176.300 -0.019 0.000 1.006 454 R CA 0.172 56.260 56.100 -0.019 0.000 1.104 454 R CB -0.524 29.754 30.300 -0.037 0.000 1.206 454 R HN 0.349 nan 8.270 nan 0.000 0.538 455 L N 0.107 121.325 121.223 -0.009 0.000 2.551 455 L HA 0.577 4.917 4.340 -0.000 0.000 0.248 455 L C -0.682 176.183 176.870 -0.009 0.000 1.509 455 L CA -0.230 54.603 54.840 -0.011 0.000 0.842 455 L CB 1.403 43.457 42.059 -0.009 0.000 1.087 455 L HN 0.113 nan 8.230 nan 0.000 0.512 465 A N 0.292 123.094 122.820 -0.031 0.000 1.908 465 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 465 A C 1.986 179.483 177.584 -0.146 0.000 1.181 465 A CA 2.485 54.488 52.037 -0.057 0.000 0.627 465 A CB -0.398 18.579 19.000 -0.037 0.000 0.818 465 A HN 0.441 nan 8.150 nan 0.000 0.445 466 Q N -0.679 119.048 119.800 -0.121 0.000 2.119 466 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 466 Q C 1.980 177.853 176.000 -0.212 0.000 0.972 466 Q CA 1.893 57.603 55.803 -0.155 0.000 0.847 466 Q CB -0.387 28.294 28.738 -0.095 0.000 0.903 466 Q HN 0.669 nan 8.270 nan 0.000 0.433 467 M N -1.368 118.144 119.600 -0.147 0.000 2.175 467 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 467 M C 2.452 178.625 176.300 -0.213 0.000 1.063 467 M CA 1.955 57.176 55.300 -0.131 0.000 1.119 467 M CB -0.263 32.331 32.600 -0.009 0.000 1.377 467 M HN 0.492 nan 8.290 nan 0.000 0.415 468 M N 0.366 119.820 119.600 -0.243 0.000 2.065 468 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 468 M C 2.481 177.887 176.300 -1.490 0.000 1.069 468 M CA 3.133 58.171 55.300 -0.437 0.000 1.110 468 M CB -2.549 29.963 32.600 -0.148 0.000 1.328 468 M HN 0.485 nan 8.290 nan 0.000 0.405 469 R N 0.828 120.583 120.500 -1.241 0.000 2.103 469 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 469 R C 1.844 177.563 176.300 -0.969 0.000 1.142 469 R CA 2.213 57.625 56.100 -1.147 0.000 0.960 469 R CB -1.855 28.108 30.300 -0.562 0.000 0.858 469 R HN 0.879 nan 8.270 nan 0.000 0.439 470 E N -0.896 118.819 120.200 -0.809 0.000 2.489 470 E HA 0.043 4.392 4.350 -0.000 0.000 0.193 470 E C 1.564 177.853 176.600 -0.517 0.000 1.057 470 E CA 0.372 56.243 56.400 -0.881 0.000 0.866 470 E CB -0.106 29.273 29.700 -0.536 0.000 0.916 470 E HN 0.635 nan 8.360 nan 0.000 0.500 471 C N 0.164 119.244 119.300 -0.367 0.000 2.533 471 C HA 0.026 4.486 4.460 -0.000 0.000 0.272 471 C C 1.103 176.264 174.990 0.285 0.000 1.371 471 C CA -0.330 58.703 59.018 0.024 0.000 1.758 471 C CB -0.580 27.281 27.740 0.202 0.000 1.972 471 C HN 0.602 nan 8.230 nan 0.000 0.522 472 W N -1.265 119.982 121.300 -0.089 0.000 3.123 472 W HA 0.393 5.053 4.660 -0.000 0.000 0.383 472 W C 0.005 176.756 176.519 0.386 0.000 1.102 472 W CA -1.574 55.794 57.345 0.039 0.000 1.865 472 W CB -1.709 27.608 29.460 -0.238 0.000 1.111 472 W HN 0.180 nan 8.180 nan 0.000 0.621 473 Y N 2.969 123.453 120.300 0.307 0.000 2.632 473 Y HA 0.050 4.600 4.550 -0.000 0.000 0.329 473 Y C -0.808 175.223 175.900 0.219 0.000 1.174 473 Y CA -2.472 55.745 58.100 0.194 0.000 1.469 473 Y CB -0.313 38.184 38.460 0.061 0.000 1.242 473 Y HN -0.153 nan 8.280 nan 0.000 0.540 474 P HA -0.168 nan 4.420 nan 0.000 0.216 474 P C 0.374 177.705 177.300 0.051 0.000 1.150 474 P CA 1.348 64.543 63.100 0.158 0.000 0.837 474 P CB 0.268 32.022 31.700 0.090 0.000 0.786 475 N N -0.285 118.424 118.700 0.016 0.000 2.402 475 N HA 0.055 4.795 4.740 -0.000 0.000 0.252 475 N C -1.706 173.714 175.510 -0.151 0.000 1.118 475 N CA -1.635 51.369 53.050 -0.076 0.000 0.945 475 N CB 0.673 39.100 38.487 -0.100 0.000 1.147 475 N HN -0.073 nan 8.380 nan 0.000 0.495 476 P HA -0.138 nan 4.420 nan 0.000 0.216 476 P C 1.026 177.633 177.300 -1.156 0.000 1.150 476 P CA 1.349 64.178 63.100 -0.452 0.000 0.843 476 P CB 0.196 31.720 31.700 -0.294 0.000 0.787 477 S N -1.148 113.831 115.700 -1.202 0.000 2.522 477 S HA 0.093 4.562 4.470 -0.000 0.000 0.227 477 S C 1.904 176.227 174.600 -0.461 0.000 0.986 477 S CA 0.691 58.168 58.200 -1.206 0.000 0.929 477 S CB -0.937 61.827 63.200 -0.726 0.000 0.769 477 S HN 0.116 nan 8.310 nan 0.000 0.529 478 A N 1.397 124.054 122.820 -0.272 0.000 2.167 478 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 478 A C 1.224 178.839 177.584 0.052 0.000 1.151 478 A CA -0.128 51.903 52.037 -0.009 0.000 0.735 478 A CB -0.174 18.902 19.000 0.127 0.000 0.802 478 A HN 0.462 nan 8.150 nan 0.000 0.467 479 R N -0.472 119.989 120.500 -0.065 0.000 2.582 479 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 479 R C -0.401 175.917 176.300 0.031 0.000 1.078 479 R CA -0.519 55.570 56.100 -0.018 0.000 1.127 479 R CB 0.469 30.801 30.300 0.054 0.000 1.038 479 R HN 0.309 nan 8.270 nan 0.000 0.500 480 L N 1.340 122.559 121.223 -0.005 0.000 2.483 480 L HA 0.055 4.395 4.340 -0.000 0.000 0.275 480 L C 1.112 178.027 176.870 0.075 0.000 1.220 480 L CA 0.067 54.914 54.840 0.011 0.000 0.833 480 L CB 0.405 42.433 42.059 -0.052 0.000 1.102 480 L HN 0.776 nan 8.230 nan 0.000 0.490 481 T N -1.027 113.569 114.554 0.069 0.000 2.874 481 T HA 0.375 4.725 4.350 -0.000 0.000 0.281 481 T C 1.040 175.707 174.700 -0.055 0.000 0.994 481 T CA -0.238 61.905 62.100 0.072 0.000 1.015 481 T CB 1.556 70.474 68.868 0.083 0.000 1.028 481 T HN 0.638 nan 8.240 nan 0.000 0.523 482 A N 0.793 123.546 122.820 -0.111 0.000 1.933 482 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 482 A C 2.139 179.604 177.584 -0.199 0.000 1.175 482 A CA 1.508 53.364 52.037 -0.301 0.000 0.628 482 A CB -1.030 17.693 19.000 -0.462 0.000 0.814 482 A HN 0.871 nan 8.150 nan 0.000 0.444 483 L N -0.068 121.100 121.223 -0.092 0.000 2.012 483 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 483 L C 2.396 179.235 176.870 -0.052 0.000 1.073 483 L CA 2.657 57.465 54.840 -0.052 0.000 0.748 483 L CB -0.581 41.472 42.059 -0.010 0.000 0.891 483 L HN 0.396 nan 8.230 nan 0.000 0.431 484 R N 0.115 120.589 120.500 -0.044 0.000 2.096 484 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 484 R C 2.063 178.329 176.300 -0.057 0.000 1.127 484 R CA 2.038 58.116 56.100 -0.036 0.000 0.968 484 R CB -0.900 29.389 30.300 -0.019 0.000 0.861 484 R HN 0.566 nan 8.270 nan 0.000 0.440 485 I N 1.044 121.553 120.570 -0.102 0.000 2.163 485 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 485 I C 2.463 178.532 176.117 -0.080 0.000 1.081 485 I CA 1.817 63.048 61.300 -0.114 0.000 1.353 485 I CB -0.522 37.329 38.000 -0.248 0.000 1.054 485 I HN 0.294 nan 8.210 nan 0.000 0.407 486 K N 1.959 122.296 120.400 -0.105 0.000 2.032 486 K HA -0.297 4.023 4.320 -0.000 0.000 0.218 486 K C 2.071 178.657 176.600 -0.025 0.000 1.054 486 K CA 2.143 58.397 56.287 -0.055 0.000 0.941 486 K CB -0.274 32.191 32.500 -0.058 0.000 0.720 486 K HN 0.197 nan 8.250 nan 0.000 0.449 487 K N 0.497 120.882 120.400 -0.026 0.000 2.032 487 K HA -0.055 4.264 4.320 -0.000 0.000 0.209 487 K C 1.075 177.669 176.600 -0.010 0.000 1.048 487 K CA 1.583 57.862 56.287 -0.013 0.000 0.927 487 K CB -0.403 32.090 32.500 -0.012 0.000 0.712 487 K HN 0.325 nan 8.250 nan 0.000 0.441 488 T N 0.000 114.545 114.554 -0.014 0.000 3.816 488 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 488 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 488 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 488 T HN 0.000 nan 8.240 nan 0.000 0.658