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 1qwt_1_B DATA FIRST_RESID 189 DATA SEQUENCE ENPLKRLLVP GEEWEFEVTA FYRGRQVFQQ TISCPEGLRL VGSEVGDRTL DATA SEQUENCE PGWPVTLPDP GMSLTDRGVM SYVRHVLScL GGGLALWRAG QWLWAQRLGH DATA SEQUENCE cHTYWAVSEE LLPNSGHGPD GEVPKDKEGG VFDLGPFIVD LITFTEGSGR DATA SEQUENCE SPRYALWFCV GESWPQDQPW TKRLVMVKVV PTCLRALVEM ARVGGASSLE DATA SEQUENCE NTVDLHISNS HPLSLTSDQY KAYLQDLVEG MDFQGPGES 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 189 E HA 0.000 nan 4.350 nan 0.000 0.291 189 E C 0.000 176.558 176.600 -0.071 0.000 1.382 189 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 189 E CB 0.000 29.724 29.700 0.040 0.000 0.812 190 N N 3.776 122.421 118.700 -0.092 0.000 2.402 190 N HA 0.135 4.875 4.740 -0.000 0.000 0.252 190 N C -1.452 173.862 175.510 -0.326 0.000 1.118 190 N CA -1.002 51.876 53.050 -0.287 0.000 0.945 190 N CB 1.340 39.783 38.487 -0.073 0.000 1.147 190 N HN 0.051 nan 8.380 nan 0.000 0.495 191 P HA -0.163 nan 4.420 nan 0.000 0.220 191 P C 1.167 178.348 177.300 -0.199 0.000 1.148 191 P CA 1.009 63.936 63.100 -0.290 0.000 0.803 191 P CB 0.291 31.814 31.700 -0.295 0.000 0.782 192 L N -0.456 120.638 121.223 -0.215 0.000 2.201 192 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 192 L C 2.458 179.306 176.870 -0.037 0.000 1.105 192 L CA 1.194 55.985 54.840 -0.082 0.000 0.775 192 L CB -0.799 41.248 42.059 -0.021 0.000 0.913 192 L HN -0.035 nan 8.230 nan 0.000 0.440 193 K N 0.277 120.650 120.400 -0.045 0.000 2.515 193 K HA -0.099 4.221 4.320 -0.000 0.000 0.196 193 K C 1.994 178.605 176.600 0.017 0.000 1.038 193 K CA 0.519 56.808 56.287 0.002 0.000 0.967 193 K CB 0.005 32.505 32.500 0.000 0.000 0.780 193 K HN 0.312 nan 8.250 nan 0.000 0.483 194 R N 0.389 120.883 120.500 -0.008 0.000 2.193 194 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 194 R C 1.932 178.278 176.300 0.076 0.000 1.110 194 R CA 0.720 56.826 56.100 0.010 0.000 0.988 194 R CB -0.238 30.043 30.300 -0.032 0.000 0.871 194 R HN 0.174 nan 8.270 nan 0.000 0.458 195 L N 0.309 121.587 121.223 0.092 0.000 2.265 195 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 195 L C 1.592 178.700 176.870 0.396 0.000 1.117 195 L CA 1.102 56.085 54.840 0.238 0.000 0.782 195 L CB -0.087 42.053 42.059 0.135 0.000 0.914 195 L HN 0.214 nan 8.230 nan 0.000 0.441 196 L N -0.448 120.897 121.223 0.204 0.000 2.808 196 L HA 0.176 4.516 4.340 -0.000 0.000 0.246 196 L C 0.382 177.308 176.870 0.092 0.000 1.153 196 L CA -0.512 54.413 54.840 0.143 0.000 0.956 196 L CB 0.464 42.578 42.059 0.093 0.000 1.270 196 L HN -0.023 nan 8.230 nan 0.000 0.528 197 V N -0.986 118.981 119.914 0.089 0.000 2.740 197 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 197 V C -1.944 174.185 176.094 0.059 0.000 1.054 197 V CA -1.729 60.606 62.300 0.059 0.000 1.106 197 V CB -0.300 31.549 31.823 0.043 0.000 0.957 197 V HN 0.052 nan 8.190 nan 0.000 0.486 198 P HA 0.198 nan 4.420 nan 0.000 0.263 198 P C 0.954 178.279 177.300 0.042 0.000 1.195 198 P CA 1.427 64.554 63.100 0.044 0.000 0.762 198 P CB 0.794 32.516 31.700 0.037 0.000 0.799 199 G N 1.958 110.784 108.800 0.044 0.000 2.217 199 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 199 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 199 G C 0.262 175.195 174.900 0.056 0.000 0.990 199 G CA 0.266 45.392 45.100 0.044 0.000 0.627 199 G HN 0.685 nan 8.290 nan 0.000 0.522 200 E N 1.413 121.655 120.200 0.070 0.000 2.437 200 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 200 E C 0.191 176.865 176.600 0.124 0.000 1.030 200 E CA 0.501 56.965 56.400 0.106 0.000 0.934 200 E CB 0.202 29.994 29.700 0.155 0.000 0.943 200 E HN 0.480 nan 8.360 nan 0.000 0.444 201 E N 3.064 123.363 120.200 0.164 0.000 2.218 201 E HA 0.202 4.552 4.350 -0.000 0.000 0.263 201 E C -1.068 175.701 176.600 0.282 0.000 0.879 201 E CA -0.774 55.733 56.400 0.178 0.000 0.762 201 E CB 0.731 30.500 29.700 0.115 0.000 1.166 201 E HN 0.432 nan 8.360 nan 0.000 0.415 202 W N 1.670 122.928 121.300 -0.071 0.000 2.303 202 W HA 0.253 4.913 4.660 0.000 0.000 0.334 202 W C 0.464 176.753 176.519 -0.383 0.000 1.197 202 W CA -0.752 56.422 57.345 -0.285 0.000 1.262 202 W CB 0.427 29.576 29.460 -0.518 0.000 1.153 202 W HN 0.380 nan 8.180 nan 0.000 0.596 203 E N 1.544 121.625 120.200 -0.198 0.000 2.197 203 E HA 0.343 4.693 4.350 -0.000 0.000 0.281 203 E C -1.327 175.051 176.600 -0.369 0.000 0.995 203 E CA -0.573 55.716 56.400 -0.186 0.000 0.808 203 E CB 0.913 30.540 29.700 -0.122 0.000 1.093 203 E HN 0.073 nan 8.360 nan 0.000 0.394 204 F N 1.592 121.554 119.950 0.019 0.000 2.444 204 F HA 0.184 4.712 4.527 0.000 0.000 0.342 204 F C 0.605 176.391 175.800 -0.024 0.000 1.121 204 F CA -0.772 57.237 58.000 0.016 0.000 0.997 204 F CB 1.416 40.449 39.000 0.054 0.000 1.130 204 F HN 0.366 nan 8.300 nan 0.000 0.454 205 E N 3.684 123.945 120.200 0.101 0.000 2.089 205 E HA 0.419 4.768 4.350 -0.000 0.000 0.284 205 E C -1.436 175.204 176.600 0.066 0.000 1.023 205 E CA -0.412 56.004 56.400 0.027 0.000 0.819 205 E CB 1.047 30.722 29.700 -0.041 0.000 1.076 205 E HN 0.440 nan 8.360 nan 0.000 0.396 206 V N 4.639 124.598 119.914 0.075 0.000 2.370 206 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 206 V C -0.131 176.008 176.094 0.076 0.000 1.029 206 V CA -0.476 61.894 62.300 0.117 0.000 0.870 206 V CB 1.581 33.532 31.823 0.214 0.000 0.984 206 V HN 0.696 nan 8.190 nan 0.000 0.451 207 T N 4.442 119.024 114.554 0.046 0.000 2.847 207 T HA 0.701 5.051 4.350 -0.000 0.000 0.291 207 T C -0.079 174.592 174.700 -0.049 0.000 0.998 207 T CA -0.294 61.770 62.100 -0.059 0.000 0.967 207 T CB 1.578 70.392 68.868 -0.091 0.000 0.954 207 T HN 0.870 nan 8.240 nan 0.000 0.441 208 A N 3.198 125.953 122.820 -0.109 0.000 2.312 208 A HA 0.911 5.231 4.320 -0.000 0.000 0.326 208 A C -1.128 176.231 177.584 -0.376 0.000 1.172 208 A CA -0.597 51.401 52.037 -0.065 0.000 0.821 208 A CB 0.488 19.465 19.000 -0.038 0.000 1.166 208 A HN 0.701 nan 8.150 nan 0.000 0.493 209 F N 0.884 120.881 119.950 0.079 0.000 2.529 209 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 209 F C -1.042 174.893 175.800 0.224 0.000 1.118 209 F CA -0.479 57.579 58.000 0.096 0.000 0.915 209 F CB 1.801 40.921 39.000 0.200 0.000 1.161 209 F HN 0.418 nan 8.300 nan 0.000 0.445 210 Y N 2.489 122.957 120.300 0.280 0.000 2.328 210 Y HA 0.470 5.020 4.550 0.000 0.000 0.333 210 Y C 0.749 176.750 175.900 0.168 0.000 0.958 210 Y CA -1.857 56.365 58.100 0.202 0.000 1.167 210 Y CB 1.253 39.801 38.460 0.147 0.000 1.151 210 Y HN 0.558 nan 8.280 nan 0.000 0.470 211 R N 2.104 122.777 120.500 0.289 0.000 3.422 211 R HA -0.212 4.128 4.340 -0.000 0.000 0.267 211 R C 0.995 177.383 176.300 0.148 0.000 1.074 211 R CA 0.925 57.119 56.100 0.157 0.000 0.718 211 R CB -1.548 28.830 30.300 0.129 0.000 1.157 211 R HN 1.289 nan 8.270 nan 0.000 0.440 212 G N -0.429 108.478 108.800 0.180 0.000 2.189 212 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.267 212 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.267 212 G C 0.106 175.167 174.900 0.269 0.000 0.975 212 G CA 0.786 45.971 45.100 0.143 0.000 0.644 212 G HN 0.583 nan 8.290 nan 0.000 0.537 213 R N 0.692 121.375 120.500 0.305 0.000 2.346 213 R HA 0.519 4.858 4.340 -0.000 0.000 0.311 213 R C 0.267 176.712 176.300 0.242 0.000 0.983 213 R CA -0.564 55.696 56.100 0.267 0.000 0.880 213 R CB 0.611 31.012 30.300 0.169 0.000 1.100 213 R HN 0.336 nan 8.270 nan 0.000 0.453 214 Q N 3.114 122.997 119.800 0.137 0.000 2.297 214 Q HA 0.117 4.456 4.340 -0.000 0.000 0.267 214 Q C 0.309 176.186 176.000 -0.205 0.000 1.006 214 Q CA -0.106 55.521 55.803 -0.295 0.000 0.896 214 Q CB 1.051 29.601 28.738 -0.313 0.000 1.186 214 Q HN 0.653 nan 8.270 nan 0.000 0.392 215 V N 1.881 121.617 119.914 -0.297 0.000 3.398 215 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 215 V C -0.435 175.615 176.094 -0.074 0.000 1.496 215 V CA -0.330 61.852 62.300 -0.198 0.000 1.044 215 V CB 0.054 31.666 31.823 -0.351 0.000 0.880 215 V HN 0.629 nan 8.190 nan 0.000 0.443 216 F N 0.586 120.347 119.950 -0.315 0.000 2.708 216 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 216 F C -1.407 174.267 175.800 -0.210 0.000 1.120 216 F CA -0.296 57.575 58.000 -0.215 0.000 0.978 216 F CB 1.659 40.546 39.000 -0.189 0.000 1.283 216 F HN 0.104 nan 8.300 nan 0.000 0.439 217 Q N 4.789 123.980 119.800 -1.014 0.000 2.327 217 Q HA 0.424 4.764 4.340 -0.000 0.000 0.265 217 Q C -2.139 173.363 176.000 -0.830 0.000 0.993 217 Q CA -0.611 54.776 55.803 -0.693 0.000 0.885 217 Q CB 2.437 30.960 28.738 -0.358 0.000 1.379 217 Q HN 0.848 nan 8.270 nan 0.000 0.408 218 Q N 1.614 121.124 119.800 -0.483 0.000 2.426 218 Q HA 0.467 4.807 4.340 -0.000 0.000 0.278 218 Q C -1.747 174.202 176.000 -0.086 0.000 1.007 218 Q CA -0.427 55.211 55.803 -0.275 0.000 0.850 218 Q CB 2.584 31.210 28.738 -0.186 0.000 1.427 218 Q HN 0.615 nan 8.270 nan 0.000 0.391 219 T N 3.713 118.218 114.554 -0.081 0.000 2.779 219 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 219 T C -0.562 174.098 174.700 -0.067 0.000 0.987 219 T CA -0.411 61.657 62.100 -0.053 0.000 0.966 219 T CB 0.423 69.235 68.868 -0.093 0.000 0.933 219 T HN 0.493 nan 8.240 nan 0.000 0.442 220 I N -0.251 120.305 120.570 -0.023 0.000 2.934 220 I HA 0.915 5.085 4.170 -0.000 0.000 0.306 220 I C -0.644 175.459 176.117 -0.024 0.000 1.110 220 I CA -0.736 60.482 61.300 -0.137 0.000 1.019 220 I CB 2.452 40.319 38.000 -0.221 0.000 1.227 220 I HN 0.404 nan 8.210 nan 0.000 0.434 221 S N 2.580 118.192 115.700 -0.146 0.000 2.547 221 S HA 0.803 5.273 4.470 -0.000 0.000 0.281 221 S C -1.399 173.174 174.600 -0.046 0.000 1.118 221 S CA -0.548 57.648 58.200 -0.007 0.000 0.947 221 S CB 1.424 64.605 63.200 -0.033 0.000 1.053 221 S HN 1.033 nan 8.310 nan 0.000 0.482 222 C N 5.029 124.391 119.300 0.103 0.000 3.218 222 C HA 0.428 4.888 4.460 -0.000 0.000 0.420 222 C C -2.011 173.069 174.990 0.150 0.000 0.987 222 C CA -1.280 57.814 59.018 0.127 0.000 1.196 222 C CB 1.163 29.026 27.740 0.205 0.000 1.576 222 C HN 0.699 nan 8.230 nan 0.000 0.594 223 P HA -0.083 nan 4.420 nan 0.000 0.218 223 P C 0.569 177.922 177.300 0.088 0.000 1.148 223 P CA 1.735 64.893 63.100 0.096 0.000 0.822 223 P CB 0.313 32.052 31.700 0.065 0.000 0.784 224 E N -0.366 119.875 120.200 0.068 0.000 2.403 224 E HA 0.328 4.678 4.350 -0.000 0.000 0.188 224 E C 1.215 177.851 176.600 0.060 0.000 1.056 224 E CA 0.387 56.786 56.400 -0.002 0.000 0.892 224 E CB -0.438 29.226 29.700 -0.060 0.000 1.049 224 E HN 0.266 nan 8.360 nan 0.000 0.465 225 G N 0.429 109.314 108.800 0.142 0.000 2.562 225 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.250 225 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.250 225 G C -0.537 174.418 174.900 0.092 0.000 1.269 225 G CA -0.160 45.007 45.100 0.112 0.000 0.919 225 G HN 0.365 nan 8.290 nan 0.000 0.574 226 L N -3.078 118.162 121.223 0.027 0.000 2.303 226 L HA 1.032 5.372 4.340 -0.000 0.000 0.256 226 L C -0.082 176.804 176.870 0.026 0.000 1.034 226 L CA -1.303 53.579 54.840 0.070 0.000 0.832 226 L CB 2.038 44.120 42.059 0.038 0.000 1.403 226 L HN 0.839 nan 8.230 nan 0.000 0.419 227 R N 1.174 121.692 120.500 0.030 0.000 2.514 227 R HA 0.637 4.977 4.340 -0.000 0.000 0.296 227 R C -1.581 174.700 176.300 -0.032 0.000 1.012 227 R CA -0.635 55.450 56.100 -0.025 0.000 0.897 227 R CB 1.889 32.166 30.300 -0.039 0.000 1.184 227 R HN 0.648 nan 8.270 nan 0.000 0.440 228 L N 4.692 125.874 121.223 -0.068 0.000 2.313 228 L HA 0.417 4.757 4.340 -0.000 0.000 0.282 228 L C 0.317 177.149 176.870 -0.063 0.000 1.092 228 L CA -0.568 54.234 54.840 -0.063 0.000 0.831 228 L CB 0.765 42.781 42.059 -0.072 0.000 1.159 228 L HN 0.353 nan 8.230 nan 0.000 0.442 229 V N -0.398 119.477 119.914 -0.066 0.000 3.141 229 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 229 V C 0.437 176.499 176.094 -0.055 0.000 1.157 229 V CA -0.288 61.976 62.300 -0.060 0.000 1.041 229 V CB 1.669 33.452 31.823 -0.067 0.000 1.071 229 V HN 0.656 nan 8.190 nan 0.000 0.441 230 G N -0.065 108.713 108.800 -0.037 0.000 2.939 230 G HA2 0.412 4.372 3.960 -0.000 0.000 0.216 230 G HA3 0.412 4.372 3.960 -0.000 0.000 0.216 230 G C 0.424 175.310 174.900 -0.024 0.000 1.125 230 G CA 0.763 45.850 45.100 -0.023 0.000 0.766 230 G HN 1.066 nan 8.290 nan 0.000 0.541 231 S N -0.760 114.921 115.700 -0.032 0.000 2.549 231 S HA 0.410 4.880 4.470 -0.000 0.000 0.280 231 S C 0.015 174.589 174.600 -0.042 0.000 1.109 231 S CA -0.535 57.647 58.200 -0.029 0.000 0.905 231 S CB 1.967 65.154 63.200 -0.021 0.000 1.081 231 S HN 0.151 nan 8.310 nan 0.000 0.477 232 E N 1.993 122.169 120.200 -0.039 0.000 2.474 232 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 232 E C 1.277 177.845 176.600 -0.053 0.000 1.039 232 E CA 0.197 56.566 56.400 -0.052 0.000 0.881 232 E CB 0.257 29.931 29.700 -0.043 0.000 0.970 232 E HN 0.469 nan 8.360 nan 0.000 0.486 233 V N 0.351 120.240 119.914 -0.042 0.000 2.667 233 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 233 V C 1.693 177.758 176.094 -0.048 0.000 1.065 233 V CA 1.721 63.998 62.300 -0.039 0.000 1.083 233 V CB 0.047 31.854 31.823 -0.028 0.000 0.692 233 V HN 0.313 nan 8.190 nan 0.000 0.468 234 G N -0.890 107.878 108.800 -0.054 0.000 4.547 234 G HA2 0.183 4.143 3.960 -0.000 0.000 0.301 234 G HA3 0.183 4.143 3.960 -0.000 0.000 0.301 234 G C 0.153 175.005 174.900 -0.080 0.000 1.240 234 G CA -0.279 44.784 45.100 -0.061 0.000 0.970 234 G HN 0.267 nan 8.290 nan 0.000 0.574 235 D N 1.549 121.892 120.400 -0.095 0.000 1.989 235 D HA -0.053 4.587 4.640 -0.000 0.000 0.259 235 D C 1.395 177.612 176.300 -0.138 0.000 0.992 235 D CA 0.419 54.343 54.000 -0.126 0.000 0.912 235 D CB 0.031 40.736 40.800 -0.159 0.000 1.083 235 D HN 0.167 nan 8.370 nan 0.000 0.441 236 R N 0.887 121.290 120.500 -0.162 0.000 4.825 236 R HA 0.061 4.401 4.340 -0.000 0.000 0.189 236 R C 0.692 176.924 176.300 -0.114 0.000 2.283 236 R CA 0.145 56.150 56.100 -0.158 0.000 1.847 236 R CB -0.520 29.671 30.300 -0.182 0.000 1.229 236 R HN 0.163 nan 8.270 nan 0.000 0.742 237 T N -0.455 114.038 114.554 -0.102 0.000 2.990 237 T HA 0.170 4.520 4.350 -0.000 0.000 0.249 237 T C 0.093 174.740 174.700 -0.088 0.000 1.039 237 T CA 0.327 62.376 62.100 -0.085 0.000 1.036 237 T CB 0.346 69.169 68.868 -0.076 0.000 0.994 237 T HN 0.010 nan 8.240 nan 0.000 0.489 238 L N 1.729 122.893 121.223 -0.099 0.000 2.333 238 L HA 0.572 4.912 4.340 -0.000 0.000 0.263 238 L C -2.324 174.479 176.870 -0.111 0.000 1.014 238 L CA -2.392 52.384 54.840 -0.106 0.000 0.820 238 L CB 0.587 42.579 42.059 -0.110 0.000 1.352 238 L HN -0.185 nan 8.230 nan 0.000 0.421 239 P HA 0.389 nan 4.420 nan 0.000 0.272 239 P C -0.234 177.008 177.300 -0.098 0.000 1.240 239 P CA 0.029 63.061 63.100 -0.114 0.000 0.791 239 P CB 0.860 32.466 31.700 -0.157 0.000 0.978 240 G N 0.200 108.978 108.800 -0.038 0.000 2.907 240 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 240 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 240 G C -1.155 173.793 174.900 0.081 0.000 1.115 240 G CA -0.833 44.283 45.100 0.028 0.000 0.760 240 G HN 0.605 nan 8.290 nan 0.000 0.620 241 W N 4.826 126.116 121.300 -0.016 0.000 2.356 241 W HA 0.459 5.119 4.660 0.000 0.000 0.311 241 W C -1.888 174.627 176.519 -0.007 0.000 1.328 241 W CA -1.719 55.627 57.345 0.001 0.000 1.251 241 W CB 1.201 30.679 29.460 0.031 0.000 1.280 241 W HN 0.551 nan 8.180 nan 0.000 0.524 242 P HA 0.056 nan 4.420 nan 0.000 0.276 242 P C -0.832 176.494 177.300 0.042 0.000 1.243 242 P CA 0.134 63.175 63.100 -0.098 0.000 0.768 242 P CB 1.516 33.096 31.700 -0.199 0.000 0.856 243 V N 4.549 124.512 119.914 0.082 0.000 2.293 243 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 243 V C 0.601 176.648 176.094 -0.079 0.000 1.021 243 V CA -0.257 62.107 62.300 0.108 0.000 0.815 243 V CB 1.010 32.925 31.823 0.153 0.000 1.025 243 V HN 0.484 nan 8.190 nan 0.000 0.448 244 T N 6.900 121.385 114.554 -0.114 0.000 2.752 244 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 244 T C 0.188 174.640 174.700 -0.414 0.000 0.923 244 T CA -0.061 61.928 62.100 -0.184 0.000 1.112 244 T CB 0.164 68.978 68.868 -0.089 0.000 0.884 244 T HN 0.335 nan 8.240 nan 0.000 0.525 245 L N 6.967 128.002 121.223 -0.313 0.000 2.380 245 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 245 L C -1.411 175.386 176.870 -0.122 0.000 1.138 245 L CA -1.928 52.724 54.840 -0.314 0.000 0.832 245 L CB 0.230 42.262 42.059 -0.045 0.000 1.124 245 L HN 0.381 nan 8.230 nan 0.000 0.454 246 P HA 0.013 nan 4.420 nan 0.000 0.274 246 P C -0.921 176.499 177.300 0.201 0.000 1.231 246 P CA -0.485 62.656 63.100 0.069 0.000 0.790 246 P CB 0.796 32.547 31.700 0.084 0.000 0.951 247 D N 2.564 123.044 120.400 0.133 0.000 2.450 247 D HA 0.012 4.652 4.640 -0.000 0.000 0.247 247 D C -1.148 175.260 176.300 0.179 0.000 1.162 247 D CA -1.873 52.196 54.000 0.114 0.000 0.879 247 D CB 0.359 41.200 40.800 0.067 0.000 1.163 247 D HN 0.205 nan 8.370 nan 0.000 0.472 248 P HA -0.007 nan 4.420 nan 0.000 0.234 248 P C 1.246 178.618 177.300 0.119 0.000 1.167 248 P CA 0.394 63.604 63.100 0.184 0.000 0.763 248 P CB 0.144 31.821 31.700 -0.039 0.000 0.835 249 G N 1.779 110.625 108.800 0.077 0.000 2.450 249 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 249 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 249 G C 1.320 176.259 174.900 0.065 0.000 1.130 249 G CA 0.664 45.797 45.100 0.056 0.000 0.760 249 G HN 0.433 nan 8.290 nan 0.000 0.557 250 M N 0.251 119.899 119.600 0.081 0.000 2.723 250 M HA 0.491 4.971 4.480 -0.000 0.000 0.270 250 M C 0.901 177.249 176.300 0.080 0.000 1.282 250 M CA 0.654 55.996 55.300 0.071 0.000 0.995 250 M CB 0.622 33.261 32.600 0.064 0.000 1.430 250 M HN 0.174 nan 8.290 nan 0.000 0.477 251 S N -0.873 114.887 115.700 0.099 0.000 2.348 251 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 251 S C 0.027 174.694 174.600 0.111 0.000 1.027 251 S CA -0.590 57.673 58.200 0.105 0.000 1.386 251 S CB 0.340 63.619 63.200 0.132 0.000 1.122 251 S HN 0.474 nan 8.310 nan 0.000 0.573 252 L N 1.780 123.071 121.223 0.114 0.000 2.313 252 L HA 0.692 5.032 4.340 -0.000 0.000 0.268 252 L C 1.259 178.165 176.870 0.060 0.000 1.010 252 L CA -0.105 54.791 54.840 0.094 0.000 0.814 252 L CB 2.140 44.261 42.059 0.103 0.000 1.304 252 L HN 0.426 nan 8.230 nan 0.000 0.441 253 T N -5.046 109.537 114.554 0.048 0.000 3.057 253 T HA 0.033 4.383 4.350 -0.000 0.000 0.254 253 T C 0.454 175.169 174.700 0.025 0.000 0.965 253 T CA -0.223 61.897 62.100 0.033 0.000 0.978 253 T CB 0.148 69.034 68.868 0.030 0.000 1.169 253 T HN 0.490 nan 8.240 nan 0.000 0.489 254 D N 1.766 122.182 120.400 0.026 0.000 2.412 254 D HA 0.085 4.725 4.640 -0.000 0.000 0.257 254 D C 0.825 177.133 176.300 0.013 0.000 1.217 254 D CA -0.030 53.980 54.000 0.017 0.000 0.897 254 D CB 1.113 41.923 40.800 0.017 0.000 1.132 254 D HN 0.057 nan 8.370 nan 0.000 0.493 255 R N 2.887 123.391 120.500 0.008 0.000 2.096 255 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 255 R C 2.237 178.537 176.300 0.001 0.000 1.127 255 R CA 1.249 57.350 56.100 0.002 0.000 0.968 255 R CB -0.801 29.500 30.300 0.001 0.000 0.861 255 R HN 0.585 nan 8.270 nan 0.000 0.440 256 G N 0.046 108.849 108.800 0.005 0.000 2.459 256 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 256 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 256 G C 1.465 176.381 174.900 0.026 0.000 1.183 256 G CA 1.082 46.188 45.100 0.011 0.000 0.776 256 G HN 0.190 nan 8.290 nan 0.000 0.552 257 V N 1.132 121.057 119.914 0.018 0.000 2.295 257 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 257 V C 2.935 179.052 176.094 0.038 0.000 1.049 257 V CA 2.076 64.395 62.300 0.032 0.000 1.024 257 V CB -0.452 31.384 31.823 0.022 0.000 0.648 257 V HN 0.367 nan 8.190 nan 0.000 0.447 258 M N -0.199 119.403 119.600 0.003 0.000 2.149 258 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 258 M C 2.509 178.766 176.300 -0.073 0.000 1.064 258 M CA 2.146 57.426 55.300 -0.034 0.000 1.102 258 M CB -0.590 31.998 32.600 -0.021 0.000 1.369 258 M HN 0.460 nan 8.290 nan 0.000 0.408 259 S N -0.189 115.469 115.700 -0.070 0.000 2.356 259 S HA -0.200 4.269 4.470 -0.000 0.000 0.223 259 S C 1.876 176.335 174.600 -0.234 0.000 1.032 259 S CA 1.203 59.292 58.200 -0.185 0.000 1.005 259 S CB -0.406 62.721 63.200 -0.123 0.000 0.867 259 S HN 0.539 nan 8.310 nan 0.000 0.449 260 Y N 1.978 122.202 120.300 -0.126 0.000 2.145 260 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 260 Y C 2.242 178.124 175.900 -0.030 0.000 1.145 260 Y CA 1.982 60.073 58.100 -0.014 0.000 1.148 260 Y CB -0.610 37.860 38.460 0.017 0.000 0.981 260 Y HN 0.135 nan 8.280 nan 0.000 0.507 261 V N 0.739 120.666 119.914 0.021 0.000 2.332 261 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 261 V C 2.346 178.327 176.094 -0.188 0.000 1.055 261 V CA 2.330 64.538 62.300 -0.153 0.000 1.038 261 V CB -0.626 30.964 31.823 -0.388 0.000 0.651 261 V HN 0.351 nan 8.190 nan 0.000 0.450 262 R N -1.153 119.242 120.500 -0.175 0.000 2.148 262 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 262 R C 2.209 178.472 176.300 -0.062 0.000 1.103 262 R CA 1.374 57.395 56.100 -0.131 0.000 0.983 262 R CB -0.343 29.867 30.300 -0.149 0.000 0.874 262 R HN 0.673 nan 8.270 nan 0.000 0.451 263 H N -0.882 118.123 119.070 -0.109 0.000 2.395 263 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 263 H C 2.062 177.318 175.328 -0.120 0.000 1.070 263 H CA 0.981 56.969 56.048 -0.100 0.000 1.356 263 H CB 0.366 30.054 29.762 -0.122 0.000 1.401 263 H HN -0.042 nan 8.280 nan 0.000 0.524 264 V N 1.065 120.934 119.914 -0.075 0.000 2.358 264 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 264 V C 2.324 178.416 176.094 -0.003 0.000 1.047 264 V CA 1.441 63.702 62.300 -0.065 0.000 1.035 264 V CB -0.401 31.370 31.823 -0.087 0.000 0.658 264 V HN 0.387 nan 8.190 nan 0.000 0.452 265 L N -0.180 121.035 121.223 -0.013 0.000 2.191 265 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 265 L C 2.575 179.454 176.870 0.016 0.000 1.103 265 L CA 1.708 56.550 54.840 0.004 0.000 0.769 265 L CB -0.574 41.481 42.059 -0.007 0.000 0.908 265 L HN 0.364 nan 8.230 nan 0.000 0.438 266 S N -0.606 115.114 115.700 0.033 0.000 2.461 266 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 266 S C 1.997 176.633 174.600 0.060 0.000 1.005 266 S CA 1.046 59.276 58.200 0.049 0.000 0.942 266 S CB -0.151 63.097 63.200 0.080 0.000 0.776 266 S HN 0.677 nan 8.310 nan 0.000 0.514 267 c N 0.066 118.702 118.600 0.060 0.000 2.673 267 c HA 0.440 5.010 4.570 -0.000 0.000 0.264 267 c C 2.206 176.322 174.090 0.044 0.000 1.304 267 c CA -0.520 55.869 56.329 0.100 0.000 1.727 267 c CB -1.697 40.861 42.510 0.080 0.000 1.932 267 c HN 0.466 nan 8.230 nan 0.000 0.563 268 L N 2.032 123.259 121.223 0.006 0.000 2.043 268 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 268 L C 2.498 179.308 176.870 -0.099 0.000 1.075 268 L CA 1.751 56.566 54.840 -0.041 0.000 0.752 268 L CB -1.360 40.685 42.059 -0.023 0.000 0.891 268 L HN 0.678 nan 8.230 nan 0.000 0.432 269 G N -0.196 108.563 108.800 -0.068 0.000 2.672 269 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.324 269 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.324 269 G C 1.003 175.836 174.900 -0.113 0.000 1.286 269 G CA 0.440 45.481 45.100 -0.099 0.000 1.004 269 G HN 0.450 nan 8.290 nan 0.000 0.548 270 G N 0.185 108.895 108.800 -0.149 0.000 2.485 270 G HA2 0.378 4.338 3.960 -0.000 0.000 0.221 270 G HA3 0.378 4.338 3.960 -0.000 0.000 0.221 270 G C 1.714 176.549 174.900 -0.108 0.000 1.115 270 G CA 1.906 46.933 45.100 -0.122 0.000 0.751 270 G HN 2.708 nan 8.290 nan 0.000 0.567 271 G N -1.479 107.251 108.800 -0.116 0.000 2.603 271 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 271 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 271 G C -0.765 174.078 174.900 -0.095 0.000 1.286 271 G CA -0.333 44.710 45.100 -0.095 0.000 0.871 271 G HN 0.722 nan 8.290 nan 0.000 0.568 272 L N 1.263 122.424 121.223 -0.103 0.000 2.278 272 L HA 0.698 5.038 4.340 -0.000 0.000 0.287 272 L C 0.853 177.638 176.870 -0.142 0.000 1.072 272 L CA 0.344 55.098 54.840 -0.143 0.000 0.819 272 L CB 0.261 42.184 42.059 -0.227 0.000 1.176 272 L HN 1.578 nan 8.230 nan 0.000 0.435 273 A N 6.110 128.897 122.820 -0.056 0.000 2.301 273 A HA 0.628 4.948 4.320 -0.000 0.000 0.312 273 A C -0.973 176.663 177.584 0.086 0.000 1.182 273 A CA -0.552 51.521 52.037 0.060 0.000 0.826 273 A CB 1.141 20.246 19.000 0.176 0.000 1.134 273 A HN 0.693 nan 8.150 nan 0.000 0.501 274 L N 3.135 124.399 121.223 0.068 0.000 2.436 274 L HA 0.905 5.245 4.340 -0.000 0.000 0.268 274 L C -1.159 175.749 176.870 0.063 0.000 0.974 274 L CA -0.131 54.669 54.840 -0.068 0.000 0.826 274 L CB 1.416 43.324 42.059 -0.252 0.000 1.291 274 L HN 0.954 nan 8.230 nan 0.000 0.406 275 W N 3.496 124.722 121.300 -0.123 0.000 3.005 275 W HA 0.706 5.365 4.660 -0.000 0.000 0.343 275 W C -1.759 174.778 176.519 0.029 0.000 1.243 275 W CA -1.053 56.234 57.345 -0.096 0.000 1.186 275 W CB 0.868 30.309 29.460 -0.031 0.000 1.453 275 W HN 0.735 nan 8.180 nan 0.000 0.575 276 R N 1.696 122.317 120.500 0.202 0.000 2.589 276 R HA 0.805 5.145 4.340 -0.000 0.000 0.293 276 R C -1.391 175.073 176.300 0.273 0.000 0.963 276 R CA -0.692 55.454 56.100 0.077 0.000 0.905 276 R CB 1.764 31.936 30.300 -0.212 0.000 1.144 276 R HN 0.898 nan 8.270 nan 0.000 0.459 277 A N 3.292 126.319 122.820 0.345 0.000 2.522 277 A HA 0.585 4.905 4.320 -0.000 0.000 0.285 277 A C 0.346 178.160 177.584 0.383 0.000 1.198 277 A CA 0.053 52.330 52.037 0.401 0.000 0.742 277 A CB 0.855 20.169 19.000 0.522 0.000 1.176 277 A HN 1.118 nan 8.150 nan 0.000 0.444 278 G N 2.380 111.286 108.800 0.176 0.000 2.536 278 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.280 278 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.280 278 G C 0.996 175.850 174.900 -0.076 0.000 1.152 278 G CA 0.882 46.039 45.100 0.095 0.000 0.970 278 G HN 1.616 nan 8.290 nan 0.000 0.549 279 Q N -0.618 118.992 119.800 -0.316 0.000 2.425 279 Q HA 0.174 4.514 4.340 -0.000 0.000 0.204 279 Q C 0.378 176.051 176.000 -0.544 0.000 0.933 279 Q CA 0.230 55.725 55.803 -0.513 0.000 0.939 279 Q CB 0.350 28.565 28.738 -0.870 0.000 1.044 279 Q HN 0.578 nan 8.270 nan 0.000 0.513 280 W N 0.916 122.146 121.300 -0.115 0.000 2.512 280 W HA 0.495 5.155 4.660 0.001 0.000 0.335 280 W C -0.730 175.540 176.519 -0.414 0.000 1.088 280 W CA -1.205 55.933 57.345 -0.345 0.000 1.236 280 W CB 1.240 30.324 29.460 -0.627 0.000 1.307 280 W HN 0.009 nan 8.180 nan 0.000 0.567 281 L N 1.869 122.936 121.223 -0.260 0.000 2.296 281 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 281 L C -0.984 175.507 176.870 -0.633 0.000 1.023 281 L CA -0.632 54.039 54.840 -0.282 0.000 0.812 281 L CB 0.585 42.623 42.059 -0.036 0.000 1.223 281 L HN 0.269 nan 8.230 nan 0.000 0.421 282 W N 3.332 124.222 121.300 -0.683 0.000 2.689 282 W HA 0.820 5.480 4.660 -0.000 0.000 0.340 282 W C -0.263 175.626 176.519 -1.049 0.000 1.060 282 W CA -0.611 56.148 57.345 -0.977 0.000 1.218 282 W CB 1.843 30.396 29.460 -1.512 0.000 1.410 282 W HN 0.624 nan 8.180 nan 0.000 0.528 283 A N 1.973 124.533 122.820 -0.434 0.000 2.454 283 A HA 0.848 5.168 4.320 -0.000 0.000 0.302 283 A C -1.484 176.077 177.584 -0.040 0.000 1.079 283 A CA -0.782 51.114 52.037 -0.235 0.000 0.731 283 A CB 2.231 21.159 19.000 -0.121 0.000 1.299 283 A HN 0.633 nan 8.150 nan 0.000 0.413 284 Q N 0.664 120.524 119.800 0.101 0.000 2.295 284 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 284 Q C -1.317 174.719 176.000 0.059 0.000 1.010 284 Q CA -0.670 55.215 55.803 0.137 0.000 0.856 284 Q CB 1.747 30.651 28.738 0.276 0.000 1.349 284 Q HN 0.748 nan 8.270 nan 0.000 0.412 285 R N 5.369 125.880 120.500 0.018 0.000 2.235 285 R HA 0.221 4.561 4.340 -0.000 0.000 0.338 285 R C 0.027 176.288 176.300 -0.066 0.000 1.087 285 R CA 0.053 56.132 56.100 -0.034 0.000 0.948 285 R CB 0.091 30.368 30.300 -0.037 0.000 1.099 285 R HN 0.829 nan 8.270 nan 0.000 0.483 286 L N 2.704 123.874 121.223 -0.088 0.000 2.341 286 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 286 L C 1.596 178.331 176.870 -0.226 0.000 1.115 286 L CA 0.640 55.406 54.840 -0.123 0.000 0.820 286 L CB -0.206 41.788 42.059 -0.108 0.000 0.944 286 L HN 0.598 nan 8.230 nan 0.000 0.452 287 G N -1.264 107.370 108.800 -0.277 0.000 2.829 287 G HA2 0.119 4.079 3.960 -0.000 0.000 0.173 287 G HA3 0.119 4.079 3.960 -0.000 0.000 0.173 287 G C 0.498 175.008 174.900 -0.649 0.000 1.476 287 G CA -0.247 44.534 45.100 -0.531 0.000 1.072 287 G HN 0.183 nan 8.290 nan 0.000 0.577 288 H N -1.621 117.391 119.070 -0.097 0.000 2.986 288 H HA 0.204 4.760 4.556 0.000 0.000 0.267 288 H C 0.290 175.509 175.328 -0.181 0.000 1.072 288 H CA -0.509 55.454 56.048 -0.142 0.000 1.202 288 H CB -0.232 29.458 29.762 -0.121 0.000 1.535 288 H HN 0.136 nan 8.280 nan 0.000 0.522 289 c N 3.833 122.399 118.600 -0.057 0.000 2.576 289 c HA 0.130 4.700 4.570 -0.000 0.000 0.401 289 c C 1.018 175.066 174.090 -0.069 0.000 1.314 289 c CA -0.613 55.705 56.329 -0.017 0.000 1.855 289 c CB -0.507 42.031 42.510 0.046 0.000 2.537 289 c HN 0.414 nan 8.230 nan 0.000 0.578 290 H N 2.127 121.248 119.070 0.086 0.000 2.929 290 H HA 0.194 4.750 4.556 -0.000 0.000 0.317 290 H C 0.168 175.456 175.328 -0.068 0.000 1.031 290 H CA 0.766 56.808 56.048 -0.009 0.000 1.466 290 H CB 0.642 30.471 29.762 0.112 0.000 1.482 290 H HN 0.642 nan 8.280 nan 0.000 0.561 291 T N 5.153 119.614 114.554 -0.155 0.000 2.841 291 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 291 T C -0.635 173.961 174.700 -0.172 0.000 0.991 291 T CA -0.662 61.431 62.100 -0.012 0.000 0.966 291 T CB 0.589 69.533 68.868 0.128 0.000 0.962 291 T HN 0.303 nan 8.240 nan 0.000 0.438 292 Y N 2.139 122.683 120.300 0.407 0.000 2.487 292 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 292 Y C 0.067 176.216 175.900 0.415 0.000 1.076 292 Y CA -1.157 57.119 58.100 0.294 0.000 1.115 292 Y CB 1.343 39.846 38.460 0.072 0.000 1.235 292 Y HN 0.673 nan 8.280 nan 0.000 0.468 293 W N 0.367 121.791 121.300 0.207 0.000 2.902 293 W HA 0.937 5.597 4.660 -0.000 0.000 0.346 293 W C -1.825 174.707 176.519 0.022 0.000 1.139 293 W CA -1.869 55.517 57.345 0.068 0.000 1.139 293 W CB 1.399 30.826 29.460 -0.054 0.000 1.439 293 W HN 0.777 nan 8.180 nan 0.000 0.558 294 A N 1.279 124.254 122.820 0.258 0.000 2.565 294 A HA 0.529 4.849 4.320 -0.000 0.000 0.298 294 A C -1.993 175.808 177.584 0.361 0.000 1.062 294 A CA -0.655 51.461 52.037 0.132 0.000 0.723 294 A CB 1.251 20.350 19.000 0.166 0.000 1.282 294 A HN 0.509 nan 8.150 nan 0.000 0.400 295 V N 1.831 121.957 119.914 0.353 0.000 2.432 295 V HA 0.726 4.846 4.120 -0.000 0.000 0.275 295 V C 0.623 176.877 176.094 0.268 0.000 1.043 295 V CA 0.646 63.164 62.300 0.362 0.000 0.925 295 V CB 1.054 33.138 31.823 0.434 0.000 0.985 295 V HN 1.166 nan 8.190 nan 0.000 0.466 296 S N 3.279 119.146 115.700 0.279 0.000 3.070 296 S HA 0.501 4.971 4.470 -0.000 0.000 0.320 296 S C -0.863 173.805 174.600 0.114 0.000 1.215 296 S CA -0.724 57.576 58.200 0.168 0.000 0.956 296 S CB 1.412 64.665 63.200 0.088 0.000 1.337 296 S HN 0.674 nan 8.310 nan 0.000 0.639 297 E N 1.312 121.546 120.200 0.057 0.000 2.405 297 E HA 0.249 4.599 4.350 -0.000 0.000 0.253 297 E C 0.796 177.482 176.600 0.143 0.000 1.257 297 E CA -0.455 55.950 56.400 0.008 0.000 0.960 297 E CB 0.149 29.838 29.700 -0.018 0.000 1.077 297 E HN 0.596 nan 8.360 nan 0.000 0.512 298 E N -0.226 120.018 120.200 0.074 0.000 2.267 298 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 298 E C 0.251 177.069 176.600 0.364 0.000 0.998 298 E CA 0.642 57.153 56.400 0.186 0.000 0.830 298 E CB 0.034 29.816 29.700 0.136 0.000 0.751 298 E HN 0.095 nan 8.360 nan 0.000 0.491 299 L N 0.978 122.324 121.223 0.205 0.000 2.372 299 L HA 0.253 4.593 4.340 -0.000 0.000 0.274 299 L C -0.995 175.715 176.870 -0.266 0.000 0.988 299 L CA -0.788 54.082 54.840 0.050 0.000 0.833 299 L CB 1.593 43.638 42.059 -0.024 0.000 1.236 299 L HN -0.145 nan 8.230 nan 0.000 0.410 300 L N 7.885 128.595 121.223 -0.856 0.000 2.500 300 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 300 L C -2.055 174.464 176.870 -0.586 0.000 1.149 300 L CA -0.526 53.717 54.840 -0.995 0.000 0.897 300 L CB -0.083 40.923 42.059 -1.754 0.000 1.178 300 L HN 0.512 nan 8.230 nan 0.000 0.473 301 P HA 0.236 nan 4.420 nan 0.000 0.275 301 P C -1.081 176.048 177.300 -0.285 0.000 1.228 301 P CA -0.418 62.519 63.100 -0.271 0.000 0.786 301 P CB 0.505 32.094 31.700 -0.184 0.000 0.927 302 N N 0.790 119.341 118.700 -0.249 0.000 2.525 302 N HA 0.423 5.163 4.740 -0.000 0.000 0.271 302 N C -0.102 175.288 175.510 -0.199 0.000 1.194 302 N CA 0.086 52.990 53.050 -0.243 0.000 0.964 302 N CB 0.561 38.924 38.487 -0.206 0.000 1.126 302 N HN 0.539 nan 8.380 nan 0.000 0.452 303 S N -1.754 113.839 115.700 -0.178 0.000 2.595 303 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 303 S C 0.419 174.969 174.600 -0.084 0.000 1.145 303 S CA -0.553 57.543 58.200 -0.174 0.000 0.825 303 S CB 0.608 63.653 63.200 -0.259 0.000 1.107 303 S HN 0.429 nan 8.310 nan 0.000 0.461 304 G N 0.063 108.810 108.800 -0.088 0.000 3.026 304 G HA2 0.202 4.162 3.960 -0.000 0.000 0.208 304 G HA3 0.202 4.162 3.960 -0.000 0.000 0.208 304 G C 0.309 175.328 174.900 0.197 0.000 1.169 304 G CA -0.057 45.067 45.100 0.040 0.000 0.788 304 G HN 0.787 nan 8.290 nan 0.000 0.533 305 H N -0.522 118.587 119.070 0.065 0.000 2.511 305 H HA 0.432 4.988 4.556 -0.000 0.000 0.346 305 H C 1.008 176.421 175.328 0.142 0.000 1.128 305 H CA -0.651 55.434 56.048 0.061 0.000 1.342 305 H CB 1.524 31.308 29.762 0.036 0.000 1.470 305 H HN 0.188 nan 8.280 nan 0.000 0.546 306 G N 1.826 110.652 108.800 0.044 0.000 2.588 306 G HA2 0.202 4.162 3.960 -0.000 0.000 0.281 306 G HA3 0.202 4.162 3.960 -0.000 0.000 0.281 306 G C -2.255 172.254 174.900 -0.652 0.000 1.236 306 G CA -1.033 43.874 45.100 -0.322 0.000 0.969 306 G HN 0.416 nan 8.290 nan 0.000 0.504 307 P HA 0.205 nan 4.420 nan 0.000 0.274 307 P C -0.329 176.491 177.300 -0.800 0.000 1.256 307 P CA -0.365 61.903 63.100 -1.387 0.000 0.795 307 P CB 1.206 31.913 31.700 -1.655 0.000 1.038 308 D N -0.997 118.874 120.400 -0.880 0.000 2.350 308 D HA 0.130 4.769 4.640 -0.000 0.000 0.216 308 D C 1.202 176.938 176.300 -0.940 0.000 0.968 308 D CA 1.371 54.800 54.000 -0.951 0.000 0.894 308 D CB -0.215 39.730 40.800 -1.425 0.000 0.909 308 D HN 0.692 nan 8.370 nan 0.000 0.520 309 G N -0.316 107.932 108.800 -0.920 0.000 2.356 309 G HA2 0.071 4.031 3.960 -0.000 0.000 0.300 309 G HA3 0.071 4.031 3.960 -0.000 0.000 0.300 309 G C -1.709 173.118 174.900 -0.122 0.000 1.331 309 G CA -0.911 43.958 45.100 -0.385 0.000 0.905 309 G HN 0.024 nan 8.290 nan 0.000 0.587 310 E N -0.355 119.945 120.200 0.168 0.000 2.191 310 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 310 E C -0.009 176.761 176.600 0.284 0.000 0.972 310 E CA -0.739 55.752 56.400 0.151 0.000 0.804 310 E CB 1.737 31.443 29.700 0.010 0.000 1.110 310 E HN 0.400 nan 8.360 nan 0.000 0.394 311 V N 7.218 127.306 119.914 0.290 0.000 2.485 311 V HA 0.111 4.231 4.120 -0.000 0.000 0.287 311 V C -1.700 174.464 176.094 0.116 0.000 1.022 311 V CA -0.908 61.528 62.300 0.226 0.000 1.067 311 V CB 0.205 32.146 31.823 0.197 0.000 0.967 311 V HN 0.709 nan 8.190 nan 0.000 0.479 312 P HA 0.200 nan 4.420 nan 0.000 0.274 312 P C 0.001 177.334 177.300 0.055 0.000 1.237 312 P CA -0.459 62.691 63.100 0.083 0.000 0.793 312 P CB 1.729 33.484 31.700 0.092 0.000 0.977 313 K N 0.593 121.014 120.400 0.036 0.000 2.329 313 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 313 K C 1.183 177.791 176.600 0.014 0.000 1.085 313 K CA 0.274 56.568 56.287 0.011 0.000 0.961 313 K CB -0.018 32.473 32.500 -0.016 0.000 0.971 313 K HN 0.117 nan 8.250 nan 0.000 0.502 314 D N 1.538 121.950 120.400 0.020 0.000 2.149 314 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 314 D C 0.102 176.410 176.300 0.013 0.000 0.990 314 D CA 1.500 55.508 54.000 0.013 0.000 0.839 314 D CB 0.165 40.975 40.800 0.018 0.000 0.948 314 D HN 0.274 nan 8.370 nan 0.000 0.460 315 K N -0.512 119.906 120.400 0.031 0.000 2.466 315 K HA 0.352 4.672 4.320 -0.000 0.000 0.277 315 K C -0.726 175.920 176.600 0.077 0.000 1.039 315 K CA -1.025 55.282 56.287 0.033 0.000 0.904 315 K CB 0.845 33.355 32.500 0.015 0.000 1.506 315 K HN -0.081 nan 8.250 nan 0.000 0.441 316 E N -0.007 120.246 120.200 0.089 0.000 2.390 316 E HA 0.474 4.824 4.350 -0.000 0.000 0.261 316 E C -0.400 176.315 176.600 0.191 0.000 1.076 316 E CA -0.923 55.579 56.400 0.169 0.000 0.905 316 E CB 0.778 30.553 29.700 0.125 0.000 0.984 316 E HN 0.691 nan 8.360 nan 0.000 0.427 317 G N 1.031 109.955 108.800 0.206 0.000 2.643 317 G HA2 0.513 4.473 3.960 -0.000 0.000 0.305 317 G HA3 0.513 4.473 3.960 -0.000 0.000 0.305 317 G C -0.325 174.574 174.900 -0.002 0.000 1.387 317 G CA -0.702 44.488 45.100 0.150 0.000 0.982 317 G HN 0.631 nan 8.290 nan 0.000 0.501 318 G N -0.106 108.585 108.800 -0.181 0.000 2.361 318 G HA2 0.466 4.426 3.960 -0.000 0.000 0.260 318 G HA3 0.466 4.426 3.960 -0.000 0.000 0.260 318 G C 0.924 175.458 174.900 -0.610 0.000 1.261 318 G CA 0.352 45.032 45.100 -0.700 0.000 0.897 318 G HN 1.424 nan 8.290 nan 0.000 0.499 319 V N 0.364 119.864 119.914 -0.690 0.000 3.604 319 V HA 0.597 4.717 4.120 -0.000 0.000 0.277 319 V C 0.016 175.924 176.094 -0.310 0.000 1.399 319 V CA -0.218 61.524 62.300 -0.930 0.000 1.034 319 V CB -0.535 30.688 31.823 -1.001 0.000 0.824 319 V HN 0.504 nan 8.190 nan 0.000 0.439 320 F N 0.956 120.706 119.950 -0.333 0.000 2.635 320 F HA 0.695 5.222 4.527 -0.000 0.000 0.314 320 F C -2.038 173.695 175.800 -0.111 0.000 1.119 320 F CA -0.740 57.182 58.000 -0.130 0.000 1.000 320 F CB 1.964 40.919 39.000 -0.075 0.000 1.278 320 F HN 0.012 nan 8.300 nan 0.000 0.446 321 D N 5.266 125.251 120.400 -0.690 0.000 2.481 321 D HA 0.208 4.848 4.640 -0.000 0.000 0.246 321 D C 0.394 176.375 176.300 -0.532 0.000 1.109 321 D CA -0.365 53.354 54.000 -0.469 0.000 0.845 321 D CB 1.845 42.495 40.800 -0.251 0.000 1.160 321 D HN 0.603 nan 8.370 nan 0.000 0.534 322 L N 4.454 125.524 121.223 -0.254 0.000 2.131 322 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 322 L C 1.986 178.872 176.870 0.027 0.000 1.092 322 L CA 2.330 57.199 54.840 0.047 0.000 0.759 322 L CB -0.580 41.570 42.059 0.152 0.000 0.903 322 L HN 0.598 nan 8.230 nan 0.000 0.435 323 G N -0.084 108.579 108.800 -0.228 0.000 2.628 323 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 323 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 323 G C -0.559 174.496 174.900 0.259 0.000 1.240 323 G CA 1.068 46.037 45.100 -0.217 0.000 0.792 323 G HN 0.360 nan 8.290 nan 0.000 0.593 324 P HA -0.079 nan 4.420 nan 0.000 0.218 324 P C 1.528 178.919 177.300 0.152 0.000 1.148 324 P CA 0.647 63.871 63.100 0.207 0.000 0.822 324 P CB -0.098 31.655 31.700 0.089 0.000 0.784 325 F N 0.419 120.370 119.950 0.001 0.000 2.075 325 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 325 F C 1.929 177.802 175.800 0.122 0.000 1.113 325 F CA 1.562 59.609 58.000 0.078 0.000 1.218 325 F CB -0.718 38.382 39.000 0.167 0.000 0.984 325 F HN -0.249 nan 8.300 nan 0.000 0.472 326 I N -0.067 120.602 120.570 0.166 0.000 2.226 326 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 326 I C 2.525 178.628 176.117 -0.023 0.000 1.100 326 I CA 1.069 62.401 61.300 0.052 0.000 1.374 326 I CB -1.603 36.505 38.000 0.180 0.000 1.057 326 I HN 0.076 nan 8.210 nan 0.000 0.413 327 V N 1.198 121.138 119.914 0.043 0.000 2.295 327 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 327 V C 2.179 178.244 176.094 -0.048 0.000 1.049 327 V CA 1.949 64.235 62.300 -0.024 0.000 1.024 327 V CB -0.644 31.157 31.823 -0.036 0.000 0.648 327 V HN 0.327 nan 8.190 nan 0.000 0.447 328 D N -0.283 120.082 120.400 -0.057 0.000 2.178 328 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 328 D C 1.927 178.175 176.300 -0.086 0.000 0.974 328 D CA 0.905 54.866 54.000 -0.064 0.000 0.841 328 D CB -0.229 40.531 40.800 -0.067 0.000 0.953 328 D HN 0.347 nan 8.370 nan 0.000 0.478 329 L N 0.801 121.896 121.223 -0.214 0.000 2.046 329 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 329 L C 2.065 178.944 176.870 0.016 0.000 1.077 329 L CA 1.297 56.046 54.840 -0.152 0.000 0.747 329 L CB -0.460 41.412 42.059 -0.313 0.000 0.896 329 L HN -0.029 nan 8.230 nan 0.000 0.432 330 I N -0.995 119.549 120.570 -0.044 0.000 2.179 330 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 330 I C 2.194 178.307 176.117 -0.007 0.000 1.088 330 I CA 1.729 63.003 61.300 -0.042 0.000 1.357 330 I CB -0.733 37.226 38.000 -0.068 0.000 1.051 330 I HN 0.261 nan 8.210 nan 0.000 0.409 331 T N 1.045 115.603 114.554 0.007 0.000 2.737 331 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 331 T C 1.654 176.401 174.700 0.079 0.000 1.040 331 T CA 1.574 63.689 62.100 0.026 0.000 1.142 331 T CB -0.453 68.431 68.868 0.028 0.000 0.861 331 T HN 0.286 nan 8.240 nan 0.000 0.456 332 F N 2.607 122.532 119.950 -0.043 0.000 2.146 332 F HA -0.114 4.413 4.527 0.000 0.000 0.298 332 F C 2.577 178.375 175.800 -0.003 0.000 1.096 332 F CA 1.653 59.641 58.000 -0.019 0.000 1.275 332 F CB -0.977 38.010 39.000 -0.021 0.000 1.008 332 F HN 0.227 nan 8.300 nan 0.000 0.480 333 T N -2.661 111.803 114.554 -0.150 0.000 3.007 333 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 333 T C 1.416 176.007 174.700 -0.182 0.000 1.107 333 T CA 1.398 63.363 62.100 -0.226 0.000 1.118 333 T CB -0.525 68.306 68.868 -0.061 0.000 0.889 333 T HN 0.492 nan 8.240 nan 0.000 0.506 334 E N 0.576 120.702 120.200 -0.123 0.000 2.474 334 E HA 0.328 4.678 4.350 -0.000 0.000 0.195 334 E C 1.540 178.088 176.600 -0.087 0.000 1.039 334 E CA 0.038 56.386 56.400 -0.087 0.000 0.881 334 E CB -0.035 29.634 29.700 -0.052 0.000 0.970 334 E HN 0.643 nan 8.360 nan 0.000 0.486 335 G N 1.906 110.628 108.800 -0.130 0.000 2.175 335 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 335 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 335 G C 0.969 175.861 174.900 -0.013 0.000 0.979 335 G CA 0.855 45.902 45.100 -0.088 0.000 0.663 335 G HN 0.342 nan 8.290 nan 0.000 0.533 336 S N -0.287 115.413 115.700 0.001 0.000 2.634 336 S HA 0.564 5.034 4.470 -0.000 0.000 0.221 336 S C 0.953 175.582 174.600 0.049 0.000 0.952 336 S CA 1.156 59.367 58.200 0.018 0.000 0.930 336 S CB -0.178 63.024 63.200 0.003 0.000 0.780 336 S HN 1.866 nan 8.310 nan 0.000 0.498 337 G N 0.923 109.782 108.800 0.099 0.000 2.523 337 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 337 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 337 G C -1.163 173.879 174.900 0.236 0.000 1.450 337 G CA -1.125 44.052 45.100 0.129 0.000 0.790 337 G HN 0.451 nan 8.290 nan 0.000 0.496 338 R N -0.797 119.790 120.500 0.145 0.000 2.649 338 R HA 0.666 5.006 4.340 -0.000 0.000 0.270 338 R C 0.299 176.531 176.300 -0.113 0.000 1.105 338 R CA -0.166 55.992 56.100 0.098 0.000 1.193 338 R CB 0.810 31.126 30.300 0.028 0.000 1.120 338 R HN 0.433 nan 8.270 nan 0.000 0.561 339 S N 2.007 117.411 115.700 -0.492 0.000 2.525 339 S HA 0.136 4.606 4.470 -0.000 0.000 0.285 339 S C -1.770 172.617 174.600 -0.355 0.000 1.283 339 S CA -1.266 56.346 58.200 -0.980 0.000 1.072 339 S CB 0.238 62.924 63.200 -0.857 0.000 0.867 339 S HN 0.543 nan 8.310 nan 0.000 0.492 340 P HA 0.160 nan 4.420 nan 0.000 0.271 340 P C -0.741 176.701 177.300 0.235 0.000 1.216 340 P CA -0.265 62.820 63.100 -0.025 0.000 0.776 340 P CB 0.512 32.060 31.700 -0.252 0.000 0.881 341 R N 2.011 122.667 120.500 0.260 0.000 2.490 341 R HA 0.265 4.605 4.340 -0.000 0.000 0.278 341 R C 0.290 176.839 176.300 0.415 0.000 1.069 341 R CA -0.083 56.126 56.100 0.182 0.000 1.080 341 R CB 0.217 30.589 30.300 0.120 0.000 1.030 341 R HN 0.615 nan 8.270 nan 0.000 0.491 342 Y N -2.098 118.360 120.300 0.264 0.000 2.729 342 Y HA 0.496 5.046 4.550 0.000 0.000 0.266 342 Y C -0.246 175.580 175.900 -0.124 0.000 1.064 342 Y CA -0.975 57.118 58.100 -0.012 0.000 1.251 342 Y CB 0.108 38.450 38.460 -0.197 0.000 1.379 342 Y HN 0.467 nan 8.280 nan 0.000 0.569 343 A N 2.399 125.121 122.820 -0.164 0.000 2.276 343 A HA 0.635 4.955 4.320 -0.000 0.000 0.300 343 A C -0.744 176.850 177.584 0.016 0.000 1.235 343 A CA -0.456 51.544 52.037 -0.061 0.000 0.867 343 A CB 0.151 19.125 19.000 -0.043 0.000 1.137 343 A HN 0.444 nan 8.150 nan 0.000 0.527 344 L N 2.294 123.462 121.223 -0.092 0.000 2.292 344 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 344 L C -0.960 175.736 176.870 -0.290 0.000 1.065 344 L CA -0.181 54.595 54.840 -0.107 0.000 0.806 344 L CB 1.015 43.000 42.059 -0.124 0.000 1.175 344 L HN 0.785 nan 8.230 nan 0.000 0.431 345 W N 3.508 124.715 121.300 -0.155 0.000 2.532 345 W HA 0.482 5.142 4.660 -0.000 0.000 0.321 345 W C -0.861 175.581 176.519 -0.127 0.000 1.037 345 W CA -0.244 57.082 57.345 -0.032 0.000 1.220 345 W CB 1.405 30.916 29.460 0.086 0.000 1.361 345 W HN 0.118 nan 8.180 nan 0.000 0.468 346 F N 3.257 123.520 119.950 0.520 0.000 2.449 346 F HA 0.407 4.934 4.527 -0.000 0.000 0.342 346 F C 0.085 176.187 175.800 0.502 0.000 1.127 346 F CA -1.116 57.171 58.000 0.478 0.000 0.975 346 F CB 1.104 40.293 39.000 0.314 0.000 1.146 346 F HN 0.147 nan 8.300 nan 0.000 0.444 347 C N 5.719 125.456 119.300 0.727 0.000 2.255 347 C HA 0.807 5.266 4.460 -0.000 0.000 0.326 347 C C -0.445 174.899 174.990 0.590 0.000 1.258 347 C CA -0.516 58.883 59.018 0.635 0.000 1.676 347 C CB -0.681 27.511 27.740 0.753 0.000 2.314 347 C HN 0.587 nan 8.230 nan 0.000 0.509 348 V N 7.511 127.709 119.914 0.474 0.000 2.350 348 V HA 0.697 4.817 4.120 -0.000 0.000 0.276 348 V C 0.987 177.315 176.094 0.391 0.000 1.028 348 V CA 0.243 62.772 62.300 0.381 0.000 0.860 348 V CB 0.904 32.899 31.823 0.286 0.000 0.990 348 V HN 1.109 nan 8.190 nan 0.000 0.453 349 G N 3.497 112.538 108.800 0.402 0.000 2.753 349 G HA2 0.620 4.580 3.960 -0.000 0.000 0.285 349 G HA3 0.620 4.580 3.960 -0.000 0.000 0.285 349 G C -0.476 174.575 174.900 0.252 0.000 1.344 349 G CA -0.592 44.759 45.100 0.419 0.000 1.050 349 G HN 0.614 nan 8.290 nan 0.000 0.532 350 E N -1.088 119.250 120.200 0.231 0.000 2.385 350 E HA 0.222 4.572 4.350 -0.000 0.000 0.254 350 E C 1.657 178.421 176.600 0.274 0.000 1.228 350 E CA 0.291 56.797 56.400 0.176 0.000 0.956 350 E CB 0.878 30.700 29.700 0.204 0.000 1.116 350 E HN 0.438 nan 8.360 nan 0.000 0.507 351 S N -0.463 115.352 115.700 0.192 0.000 2.461 351 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 351 S C 0.245 174.983 174.600 0.231 0.000 1.005 351 S CA -0.082 58.178 58.200 0.099 0.000 0.942 351 S CB -0.259 62.905 63.200 -0.060 0.000 0.776 351 S HN 0.377 nan 8.310 nan 0.000 0.514 352 W N 3.792 125.187 121.300 0.158 0.000 2.343 352 W HA 0.206 4.866 4.660 -0.000 0.000 0.337 352 W C -1.236 175.405 176.519 0.203 0.000 1.320 352 W CA -1.539 55.895 57.345 0.148 0.000 1.290 352 W CB 0.125 29.643 29.460 0.096 0.000 1.206 352 W HN 0.163 nan 8.180 nan 0.000 0.565 353 P HA -0.225 nan 4.420 nan 0.000 0.221 353 P C 1.129 178.506 177.300 0.128 0.000 1.150 353 P CA 1.554 64.740 63.100 0.144 0.000 0.800 353 P CB 0.405 32.184 31.700 0.131 0.000 0.787 354 Q N 0.339 120.274 119.800 0.225 0.000 2.224 354 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 354 Q C 0.535 176.611 176.000 0.127 0.000 0.970 354 Q CA 0.782 56.673 55.803 0.148 0.000 0.865 354 Q CB -1.090 27.730 28.738 0.137 0.000 0.922 354 Q HN 0.346 nan 8.270 nan 0.000 0.445 355 D N 1.339 121.858 120.400 0.199 0.000 2.525 355 D HA -0.089 4.551 4.640 -0.000 0.000 0.235 355 D C -0.381 176.021 176.300 0.170 0.000 1.137 355 D CA 0.745 54.870 54.000 0.208 0.000 0.868 355 D CB 0.450 41.452 40.800 0.337 0.000 1.180 355 D HN -0.035 nan 8.370 nan 0.000 0.465 356 Q N 4.373 124.249 119.800 0.127 0.000 2.851 356 Q HA 0.188 4.528 4.340 -0.000 0.000 0.331 356 Q C -1.658 174.404 176.000 0.103 0.000 0.979 356 Q CA -1.361 54.486 55.803 0.074 0.000 0.955 356 Q CB 1.620 30.375 28.738 0.028 0.000 1.298 356 Q HN 0.462 nan 8.270 nan 0.000 0.432 357 P HA -0.229 nan 4.420 nan 0.000 0.218 357 P C 0.863 178.273 177.300 0.183 0.000 1.148 357 P CA 0.999 64.246 63.100 0.244 0.000 0.822 357 P CB 0.044 32.012 31.700 0.446 0.000 0.784 358 W N 1.439 122.704 121.300 -0.059 0.000 2.538 358 W HA -0.091 4.569 4.660 -0.000 0.000 0.254 358 W C 1.012 177.483 176.519 -0.081 0.000 1.249 358 W CA 1.414 58.704 57.345 -0.091 0.000 1.253 358 W CB -0.349 28.972 29.460 -0.230 0.000 1.130 358 W HN 0.016 nan 8.180 nan 0.000 0.618 359 T N 0.263 114.815 114.554 -0.005 0.000 2.814 359 T HA -0.100 4.250 4.350 -0.000 0.000 0.254 359 T C 1.691 176.302 174.700 -0.150 0.000 1.037 359 T CA 1.168 63.221 62.100 -0.078 0.000 1.143 359 T CB -0.109 68.740 68.868 -0.032 0.000 0.866 359 T HN 0.036 nan 8.240 nan 0.000 0.431 360 K N 0.337 120.658 120.400 -0.131 0.000 2.314 360 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 360 K C 0.145 176.654 176.600 -0.153 0.000 1.045 360 K CA -0.026 56.170 56.287 -0.151 0.000 0.988 360 K CB 0.244 32.641 32.500 -0.171 0.000 0.783 360 K HN 0.142 nan 8.250 nan 0.000 0.484 361 R N 0.932 121.348 120.500 -0.139 0.000 3.251 361 R HA -0.184 4.156 4.340 -0.000 0.000 0.249 361 R C 0.628 176.931 176.300 0.005 0.000 0.949 361 R CA -0.016 56.025 56.100 -0.099 0.000 0.645 361 R CB -2.280 27.860 30.300 -0.268 0.000 1.065 361 R HN 0.239 nan 8.270 nan 0.000 0.452 362 L N -0.751 120.493 121.223 0.034 0.000 2.217 362 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 362 L C 0.799 177.831 176.870 0.270 0.000 1.107 362 L CA 0.925 55.822 54.840 0.096 0.000 0.783 362 L CB 0.203 42.242 42.059 -0.032 0.000 0.919 362 L HN 0.064 nan 8.230 nan 0.000 0.442 363 V N 1.323 121.440 119.914 0.337 0.000 2.357 363 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 363 V C -0.157 176.195 176.094 0.431 0.000 1.015 363 V CA -0.242 62.320 62.300 0.436 0.000 0.827 363 V CB 1.545 33.602 31.823 0.390 0.000 1.018 363 V HN 0.076 nan 8.190 nan 0.000 0.432 364 M N 4.765 124.652 119.600 0.479 0.000 2.465 364 M HA 0.676 5.156 4.480 -0.000 0.000 0.316 364 M C -0.881 175.778 176.300 0.598 0.000 1.121 364 M CA -0.715 54.904 55.300 0.531 0.000 0.934 364 M CB 2.135 35.031 32.600 0.493 0.000 1.692 364 M HN 0.277 nan 8.290 nan 0.000 0.444 365 V N 2.462 122.706 119.914 0.550 0.000 2.525 365 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 365 V C -0.298 175.927 176.094 0.218 0.000 1.034 365 V CA -0.989 61.551 62.300 0.401 0.000 0.863 365 V CB 2.337 34.361 31.823 0.335 0.000 0.999 365 V HN 0.813 nan 8.190 nan 0.000 0.423 366 K N 3.715 124.057 120.400 -0.097 0.000 2.183 366 K HA 0.760 5.080 4.320 -0.000 0.000 0.274 366 K C -1.427 175.067 176.600 -0.177 0.000 1.009 366 K CA -0.413 55.505 56.287 -0.616 0.000 0.888 366 K CB 1.743 33.584 32.500 -1.098 0.000 1.078 366 K HN 0.479 nan 8.250 nan 0.000 0.459 367 V N 4.836 124.681 119.914 -0.115 0.000 2.443 367 V HA 0.324 4.444 4.120 -0.000 0.000 0.293 367 V C -0.944 175.181 176.094 0.052 0.000 1.021 367 V CA -0.921 61.425 62.300 0.076 0.000 0.848 367 V CB 1.698 33.669 31.823 0.246 0.000 0.998 367 V HN 0.548 nan 8.190 nan 0.000 0.424 368 V N 7.461 127.424 119.914 0.082 0.000 2.444 368 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 368 V C -2.540 173.576 176.094 0.037 0.000 1.022 368 V CA -2.058 60.286 62.300 0.074 0.000 0.850 368 V CB 2.444 34.315 31.823 0.080 0.000 0.992 368 V HN 0.702 nan 8.190 nan 0.000 0.426 369 P HA 0.171 nan 4.420 nan 0.000 0.279 369 P C 1.155 178.251 177.300 -0.340 0.000 1.318 369 P CA -0.115 62.842 63.100 -0.238 0.000 0.819 369 P CB 0.665 32.275 31.700 -0.151 0.000 0.927 370 T N -0.768 113.586 114.554 -0.333 0.000 2.897 370 T HA -0.239 4.111 4.350 -0.000 0.000 0.271 370 T C 1.642 176.153 174.700 -0.316 0.000 1.084 370 T CA 1.465 63.366 62.100 -0.331 0.000 1.123 370 T CB -1.435 67.180 68.868 -0.422 0.000 0.865 370 T HN 0.502 nan 8.240 nan 0.000 0.496 371 C N 1.216 120.266 119.300 -0.418 0.000 2.422 371 C HA 0.191 4.651 4.460 -0.000 0.000 0.279 371 C C 2.578 177.318 174.990 -0.416 0.000 1.305 371 C CA -0.126 58.631 59.018 -0.435 0.000 1.757 371 C CB -1.829 25.451 27.740 -0.765 0.000 1.962 371 C HN 0.536 nan 8.230 nan 0.000 0.499 372 L N 0.801 121.701 121.223 -0.539 0.000 2.109 372 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 372 L C 3.185 179.655 176.870 -0.668 0.000 1.086 372 L CA 1.630 56.146 54.840 -0.540 0.000 0.760 372 L CB -0.897 40.710 42.059 -0.752 0.000 0.910 372 L HN 0.384 nan 8.230 nan 0.000 0.437 373 R N 0.998 120.969 120.500 -0.881 0.000 2.081 373 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 373 R C 2.316 178.427 176.300 -0.314 0.000 1.131 373 R CA 1.466 57.051 56.100 -0.858 0.000 0.960 373 R CB -0.170 29.846 30.300 -0.473 0.000 0.856 373 R HN 0.298 nan 8.270 nan 0.000 0.436 374 A N 1.058 123.756 122.820 -0.204 0.000 1.930 374 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 374 A C 2.186 179.745 177.584 -0.042 0.000 1.175 374 A CA 0.959 52.947 52.037 -0.081 0.000 0.627 374 A CB -0.391 18.584 19.000 -0.041 0.000 0.815 374 A HN 0.345 nan 8.150 nan 0.000 0.443 375 L N -0.697 120.523 121.223 -0.004 0.000 2.093 375 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 375 L C 2.484 179.495 176.870 0.236 0.000 1.085 375 L CA 0.863 55.807 54.840 0.174 0.000 0.755 375 L CB -0.464 41.753 42.059 0.264 0.000 0.904 375 L HN 0.237 nan 8.230 nan 0.000 0.435 376 V N 0.493 120.515 119.914 0.180 0.000 2.358 376 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 376 V C 2.559 178.778 176.094 0.208 0.000 1.047 376 V CA 1.941 64.374 62.300 0.222 0.000 1.035 376 V CB -0.489 31.480 31.823 0.243 0.000 0.658 376 V HN 0.594 nan 8.190 nan 0.000 0.452 377 E N 0.658 120.926 120.200 0.114 0.000 2.072 377 E HA -0.285 4.065 4.350 -0.000 0.000 0.191 377 E C 1.965 178.598 176.600 0.055 0.000 0.985 377 E CA 1.926 58.382 56.400 0.092 0.000 0.801 377 E CB -0.765 28.960 29.700 0.043 0.000 0.750 377 E HN 0.445 nan 8.360 nan 0.000 0.452 378 M N 1.086 120.673 119.600 -0.022 0.000 2.149 378 M HA 0.023 4.503 4.480 -0.000 0.000 0.261 378 M C 2.134 178.373 176.300 -0.101 0.000 1.064 378 M CA 2.157 57.338 55.300 -0.198 0.000 1.102 378 M CB -0.722 31.555 32.600 -0.539 0.000 1.369 378 M HN 0.241 nan 8.290 nan 0.000 0.408 379 A N -0.549 122.365 122.820 0.157 0.000 2.121 379 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 379 A C 2.194 179.871 177.584 0.154 0.000 1.154 379 A CA 1.405 53.612 52.037 0.283 0.000 0.679 379 A CB -0.512 18.777 19.000 0.481 0.000 0.795 379 A HN 0.629 nan 8.150 nan 0.000 0.458 380 R N -1.439 119.170 120.500 0.182 0.000 2.105 380 R HA 0.094 4.433 4.340 -0.000 0.000 0.214 380 R C 1.898 178.229 176.300 0.051 0.000 1.091 380 R CA 1.017 57.201 56.100 0.141 0.000 1.007 380 R CB -0.250 30.179 30.300 0.215 0.000 0.912 380 R HN 0.316 nan 8.270 nan 0.000 0.450 381 V N 0.530 120.461 119.914 0.029 0.000 2.453 381 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 381 V C 2.307 178.388 176.094 -0.022 0.000 1.048 381 V CA 2.043 64.341 62.300 -0.003 0.000 1.049 381 V CB -0.723 31.088 31.823 -0.020 0.000 0.672 381 V HN 0.542 nan 8.190 nan 0.000 0.457 382 G N 0.323 109.100 108.800 -0.038 0.000 2.485 382 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.221 382 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.221 382 G C 1.454 176.341 174.900 -0.021 0.000 1.115 382 G CA 0.963 46.041 45.100 -0.037 0.000 0.751 382 G HN 0.617 nan 8.290 nan 0.000 0.567 383 G N -0.084 108.701 108.800 -0.025 0.000 2.920 383 G HA2 0.310 4.270 3.960 -0.000 0.000 0.208 383 G HA3 0.310 4.270 3.960 -0.000 0.000 0.208 383 G C 1.466 176.351 174.900 -0.024 0.000 1.159 383 G CA 1.050 46.130 45.100 -0.034 0.000 0.784 383 G HN 0.590 nan 8.290 nan 0.000 0.535 384 A N -0.571 122.239 122.820 -0.017 0.000 2.169 384 A HA 0.595 4.915 4.320 -0.000 0.000 0.210 384 A C 0.860 178.437 177.584 -0.013 0.000 1.168 384 A CA 0.474 52.504 52.037 -0.012 0.000 0.813 384 A CB 0.515 19.511 19.000 -0.006 0.000 0.861 384 A HN 0.164 nan 8.150 nan 0.000 0.481 385 S N -1.156 114.534 115.700 -0.016 0.000 2.605 385 S HA 0.222 4.692 4.470 -0.000 0.000 0.279 385 S C 0.588 175.178 174.600 -0.016 0.000 1.166 385 S CA -0.046 58.145 58.200 -0.015 0.000 0.975 385 S CB 1.505 64.697 63.200 -0.014 0.000 1.111 385 S HN 0.569 nan 8.310 nan 0.000 0.465 386 S N 1.908 117.600 115.700 -0.014 0.000 2.469 386 S HA -0.075 4.395 4.470 -0.000 0.000 0.238 386 S C 1.100 175.694 174.600 -0.011 0.000 0.998 386 S CA 0.571 58.764 58.200 -0.012 0.000 0.957 386 S CB -0.974 62.219 63.200 -0.012 0.000 0.764 386 S HN 0.592 nan 8.310 nan 0.000 0.514 387 L N 0.261 121.477 121.223 -0.012 0.000 2.341 387 L HA 0.454 4.794 4.340 -0.000 0.000 0.185 387 L C 0.522 177.385 176.870 -0.012 0.000 1.091 387 L CA -0.489 54.345 54.840 -0.010 0.000 0.899 387 L CB -0.943 41.110 42.059 -0.011 0.000 1.357 387 L HN -0.030 nan 8.230 nan 0.000 0.535 388 E N 0.963 121.157 120.200 -0.011 0.000 2.373 388 E HA 0.247 4.597 4.350 -0.000 0.000 0.267 388 E C -0.746 175.839 176.600 -0.025 0.000 1.032 388 E CA -0.005 56.388 56.400 -0.012 0.000 0.889 388 E CB 0.247 29.942 29.700 -0.008 0.000 0.984 388 E HN 0.516 nan 8.360 nan 0.000 0.425 389 N N 0.804 119.483 118.700 -0.036 0.000 2.264 389 N HA 0.253 4.993 4.740 -0.000 0.000 0.288 389 N C -1.152 174.318 175.510 -0.068 0.000 1.094 389 N CA -0.439 52.575 53.050 -0.059 0.000 0.817 389 N CB 2.140 40.575 38.487 -0.087 0.000 1.604 389 N HN 0.157 nan 8.380 nan 0.000 0.473 390 T N 0.618 115.130 114.554 -0.070 0.000 2.795 390 T HA 0.351 4.701 4.350 -0.000 0.000 0.282 390 T C -0.365 174.274 174.700 -0.101 0.000 0.980 390 T CA -0.392 61.664 62.100 -0.073 0.000 1.012 390 T CB 1.366 70.198 68.868 -0.060 0.000 0.936 390 T HN 0.211 nan 8.240 nan 0.000 0.457 391 V N 3.827 123.674 119.914 -0.112 0.000 2.443 391 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 391 V C -1.204 174.804 176.094 -0.144 0.000 1.021 391 V CA -0.838 61.382 62.300 -0.133 0.000 0.848 391 V CB 1.661 33.387 31.823 -0.162 0.000 0.998 391 V HN 0.829 nan 8.190 nan 0.000 0.424 392 D N 5.321 125.604 120.400 -0.195 0.000 2.359 392 D HA 0.303 4.943 4.640 -0.000 0.000 0.230 392 D C 0.983 177.047 176.300 -0.394 0.000 1.118 392 D CA -0.138 53.654 54.000 -0.346 0.000 0.844 392 D CB 1.662 42.149 40.800 -0.521 0.000 1.059 392 D HN 0.589 nan 8.370 nan 0.000 0.493 393 L N 3.100 124.146 121.223 -0.296 0.000 2.376 393 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 393 L C 0.531 177.274 176.870 -0.211 0.000 1.133 393 L CA 0.257 54.952 54.840 -0.241 0.000 0.816 393 L CB -0.366 41.567 42.059 -0.210 0.000 0.933 393 L HN 0.581 nan 8.230 nan 0.000 0.449 394 H N 0.325 119.291 119.070 -0.172 0.000 2.756 394 H HA -0.129 4.428 4.556 0.000 0.000 0.315 394 H C -0.033 175.187 175.328 -0.180 0.000 1.210 394 H CA 1.101 57.050 56.048 -0.166 0.000 1.150 394 H CB -1.866 27.781 29.762 -0.192 0.000 1.463 394 H HN 0.473 nan 8.280 nan 0.000 0.427 395 I N -2.456 118.068 120.570 -0.078 0.000 3.002 395 I HA 0.587 4.757 4.170 -0.000 0.000 0.310 395 I C 0.729 176.844 176.117 -0.004 0.000 1.087 395 I CA -1.026 60.251 61.300 -0.037 0.000 1.017 395 I CB 2.214 40.177 38.000 -0.063 0.000 1.226 395 I HN 0.105 nan 8.210 nan 0.000 0.443 396 S N 1.430 117.152 115.700 0.036 0.000 2.579 396 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 396 S C 0.230 174.832 174.600 0.004 0.000 1.345 396 S CA -0.056 58.159 58.200 0.024 0.000 1.031 396 S CB 0.087 63.311 63.200 0.040 0.000 0.892 396 S HN 0.941 nan 8.310 nan 0.000 0.529 397 N N -0.048 118.649 118.700 -0.005 0.000 2.705 397 N HA -0.176 4.564 4.740 -0.000 0.000 0.255 397 N C -0.816 174.640 175.510 -0.090 0.000 1.008 397 N CA 0.788 53.818 53.050 -0.033 0.000 0.742 397 N CB -1.230 37.242 38.487 -0.025 0.000 0.906 397 N HN 0.698 nan 8.380 nan 0.000 0.541 398 S N -0.779 114.868 115.700 -0.088 0.000 2.543 398 S HA 0.309 4.779 4.470 -0.000 0.000 0.273 398 S C -1.130 173.444 174.600 -0.044 0.000 1.152 398 S CA -0.756 57.358 58.200 -0.144 0.000 0.910 398 S CB 0.978 64.118 63.200 -0.099 0.000 1.105 398 S HN 0.346 nan 8.310 nan 0.000 0.465 399 H N 1.945 120.976 119.070 -0.064 0.000 2.488 399 H HA 0.428 4.984 4.556 -0.001 0.000 0.347 399 H C -2.224 173.048 175.328 -0.094 0.000 1.174 399 H CA -2.154 53.851 56.048 -0.072 0.000 1.307 399 H CB 0.605 30.335 29.762 -0.053 0.000 1.517 399 H HN 0.352 nan 8.280 nan 0.000 0.554 400 P HA -0.011 nan 4.420 nan 0.000 0.268 400 P C -0.652 176.634 177.300 -0.025 0.000 1.208 400 P CA 0.191 63.256 63.100 -0.058 0.000 0.777 400 P CB 0.652 32.302 31.700 -0.083 0.000 0.875 401 L N 0.826 122.021 121.223 -0.046 0.000 2.331 401 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 401 L C 0.493 177.351 176.870 -0.020 0.000 1.022 401 L CA -0.537 54.290 54.840 -0.022 0.000 0.812 401 L CB 1.661 43.708 42.059 -0.020 0.000 1.257 401 L HN 0.279 nan 8.230 nan 0.000 0.435 402 S N 3.161 118.863 115.700 0.004 0.000 2.566 402 S HA 0.762 5.232 4.470 -0.000 0.000 0.324 402 S C -0.801 173.819 174.600 0.034 0.000 1.081 402 S CA -0.482 57.720 58.200 0.003 0.000 1.105 402 S CB 0.108 63.311 63.200 0.004 0.000 0.981 402 S HN 0.465 nan 8.310 nan 0.000 0.464 403 L N 2.916 124.154 121.223 0.025 0.000 2.341 403 L HA 0.676 5.016 4.340 -0.000 0.000 0.254 403 L C 0.206 177.093 176.870 0.028 0.000 1.040 403 L CA -1.123 53.758 54.840 0.067 0.000 0.837 403 L CB 2.474 44.620 42.059 0.145 0.000 1.425 403 L HN 0.632 nan 8.230 nan 0.000 0.414 404 T N -3.593 110.987 114.554 0.044 0.000 2.952 404 T HA 0.304 4.654 4.350 -0.000 0.000 0.286 404 T C 0.821 175.551 174.700 0.050 0.000 1.024 404 T CA -0.515 61.597 62.100 0.022 0.000 1.029 404 T CB 1.674 70.548 68.868 0.009 0.000 1.094 404 T HN 0.480 nan 8.240 nan 0.000 0.515 405 S N 0.848 116.570 115.700 0.037 0.000 2.370 405 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 405 S C 1.557 176.200 174.600 0.072 0.000 1.033 405 S CA 1.444 59.690 58.200 0.076 0.000 1.011 405 S CB -0.558 62.663 63.200 0.034 0.000 0.852 405 S HN 0.792 nan 8.310 nan 0.000 0.457 406 D N 1.368 121.777 120.400 0.015 0.000 2.117 406 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 406 D C 2.215 178.473 176.300 -0.070 0.000 0.987 406 D CA 1.005 54.989 54.000 -0.027 0.000 0.829 406 D CB -0.320 40.456 40.800 -0.039 0.000 0.961 406 D HN 0.515 nan 8.370 nan 0.000 0.460 407 Q N -0.756 119.003 119.800 -0.067 0.000 2.049 407 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 407 Q C 2.058 177.968 176.000 -0.150 0.000 0.971 407 Q CA 0.798 56.476 55.803 -0.209 0.000 0.833 407 Q CB -0.236 28.442 28.738 -0.099 0.000 0.896 407 Q HN 0.327 nan 8.270 nan 0.000 0.434 408 Y N 2.120 122.398 120.300 -0.037 0.000 2.128 408 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 408 Y C 1.853 177.773 175.900 0.034 0.000 1.154 408 Y CA 1.598 59.741 58.100 0.072 0.000 1.149 408 Y CB -0.018 38.476 38.460 0.056 0.000 0.976 408 Y HN -0.088 nan 8.280 nan 0.000 0.505 409 K N -0.340 120.035 120.400 -0.042 0.000 2.057 409 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 409 K C 2.347 178.862 176.600 -0.142 0.000 1.049 409 K CA 1.209 57.413 56.287 -0.138 0.000 0.931 409 K CB -0.409 32.051 32.500 -0.066 0.000 0.714 409 K HN 0.373 nan 8.250 nan 0.000 0.440 410 A N 0.644 123.367 122.820 -0.163 0.000 1.930 410 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 410 A C 1.787 179.304 177.584 -0.112 0.000 1.175 410 A CA 1.211 53.139 52.037 -0.181 0.000 0.627 410 A CB -0.608 18.220 19.000 -0.286 0.000 0.815 410 A HN 0.235 nan 8.150 nan 0.000 0.443 411 Y N 0.037 120.307 120.300 -0.050 0.000 2.314 411 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 411 Y C 2.125 177.972 175.900 -0.088 0.000 1.129 411 Y CA 0.545 58.619 58.100 -0.044 0.000 1.201 411 Y CB -0.617 37.842 38.460 -0.003 0.000 0.999 411 Y HN 0.181 nan 8.280 nan 0.000 0.541 412 L N -0.701 120.499 121.223 -0.038 0.000 2.056 412 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 412 L C 2.489 179.336 176.870 -0.039 0.000 1.078 412 L CA 1.078 55.853 54.840 -0.109 0.000 0.749 412 L CB -0.495 41.400 42.059 -0.274 0.000 0.901 412 L HN 0.168 nan 8.230 nan 0.000 0.433 413 Q N -0.181 119.593 119.800 -0.044 0.000 2.084 413 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 413 Q C 1.748 177.753 176.000 0.008 0.000 0.978 413 Q CA 2.141 57.926 55.803 -0.031 0.000 0.844 413 Q CB -0.282 28.430 28.738 -0.044 0.000 0.898 413 Q HN 0.551 nan 8.270 nan 0.000 0.426 414 D N -0.285 120.141 120.400 0.043 0.000 2.194 414 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 414 D C 1.875 178.221 176.300 0.076 0.000 0.964 414 D CA 0.202 54.243 54.000 0.068 0.000 0.846 414 D CB 0.030 40.897 40.800 0.110 0.000 0.962 414 D HN 0.073 nan 8.370 nan 0.000 0.490 415 L N 0.191 121.461 121.223 0.078 0.000 2.079 415 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 415 L C 2.034 178.968 176.870 0.106 0.000 1.081 415 L CA 1.296 56.184 54.840 0.079 0.000 0.752 415 L CB -0.531 41.570 42.059 0.070 0.000 0.896 415 L HN 0.032 nan 8.230 nan 0.000 0.433 416 V N -0.096 119.886 119.914 0.114 0.000 2.380 416 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 416 V C 2.499 178.734 176.094 0.235 0.000 1.063 416 V CA 1.832 64.251 62.300 0.198 0.000 1.055 416 V CB -0.758 31.101 31.823 0.061 0.000 0.657 416 V HN 0.488 nan 8.190 nan 0.000 0.455 417 E N 0.483 120.761 120.200 0.131 0.000 2.338 417 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 417 E C 2.127 178.792 176.600 0.109 0.000 1.007 417 E CA 1.092 57.562 56.400 0.117 0.000 0.849 417 E CB -0.346 29.398 29.700 0.074 0.000 0.774 417 E HN 0.650 nan 8.360 nan 0.000 0.506 418 G N -0.098 108.759 108.800 0.096 0.000 3.141 418 G HA2 0.164 4.124 3.960 -0.000 0.000 0.218 418 G HA3 0.164 4.124 3.960 -0.000 0.000 0.218 418 G C 0.599 175.512 174.900 0.021 0.000 1.170 418 G CA -0.148 44.987 45.100 0.059 0.000 0.769 418 G HN 0.045 nan 8.290 nan 0.000 0.546 419 M N 0.193 119.810 119.600 0.028 0.000 2.690 419 M HA 0.368 4.848 4.480 -0.000 0.000 0.302 419 M C -1.500 174.696 176.300 -0.173 0.000 1.234 419 M CA -0.961 54.246 55.300 -0.156 0.000 0.853 419 M CB 2.321 34.740 32.600 -0.302 0.000 1.748 419 M HN -0.217 nan 8.290 nan 0.000 0.469 420 D N 1.099 121.307 120.400 -0.319 0.000 2.210 420 D HA 0.524 5.164 4.640 -0.000 0.000 0.249 420 D C -1.417 174.616 176.300 -0.446 0.000 1.062 420 D CA 0.370 54.279 54.000 -0.152 0.000 0.891 420 D CB 1.074 41.920 40.800 0.077 0.000 1.186 420 D HN 0.259 nan 8.370 nan 0.000 0.432 421 F N 0.815 120.812 119.950 0.077 0.000 2.612 421 F HA 0.150 4.677 4.527 -0.000 0.000 0.332 421 F C 0.546 176.392 175.800 0.077 0.000 1.167 421 F CA -0.942 57.099 58.000 0.068 0.000 0.970 421 F CB 1.589 40.611 39.000 0.036 0.000 1.234 421 F HN 0.089 nan 8.300 nan 0.000 0.453 422 Q N 2.169 122.095 119.800 0.210 0.000 2.300 422 Q HA 0.396 4.736 4.340 -0.000 0.000 0.280 422 Q C 0.359 176.443 176.000 0.141 0.000 1.033 422 Q CA 0.019 55.914 55.803 0.153 0.000 0.903 422 Q CB 0.949 29.759 28.738 0.120 0.000 1.195 422 Q HN 0.893 nan 8.270 nan 0.000 0.386 423 G N 4.195 113.061 108.800 0.110 0.000 2.476 423 G HA2 0.378 4.338 3.960 -0.000 0.000 0.286 423 G HA3 0.378 4.338 3.960 -0.000 0.000 0.286 423 G C -2.410 172.528 174.900 0.064 0.000 1.177 423 G CA -1.227 43.923 45.100 0.084 0.000 0.870 423 G HN 0.658 nan 8.290 nan 0.000 0.528 424 P HA 0.137 nan 4.420 nan 0.000 0.265 424 P C 0.783 178.105 177.300 0.036 0.000 1.222 424 P CA 1.139 64.263 63.100 0.040 0.000 0.767 424 P CB 0.728 32.447 31.700 0.031 0.000 0.801 425 G N 1.966 110.787 108.800 0.035 0.000 2.136 425 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 425 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 425 G C -0.006 174.914 174.900 0.033 0.000 0.989 425 G CA 0.039 45.157 45.100 0.030 0.000 0.682 425 G HN 0.676 nan 8.290 nan 0.000 0.522 426 E N 0.593 120.818 120.200 0.041 0.000 2.277 426 E HA 0.620 4.970 4.350 -0.000 0.000 0.274 426 E C 0.870 177.494 176.600 0.040 0.000 1.022 426 E CA -0.235 56.191 56.400 0.043 0.000 0.853 426 E CB 0.674 30.407 29.700 0.056 0.000 1.086 426 E HN 0.197 nan 8.360 nan 0.000 0.397 427 S N 0.000 115.722 115.700 0.036 0.000 2.498 427 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 427 S CA 0.000 58.218 58.200 0.031 0.000 1.107 427 S CB 0.000 63.216 63.200 0.026 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517