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 3h5d_1_B DATA FIRST_RESID 2 DATA SEQUENCE SYQDLKECKI ITAFITPFHE DGSINFDAIP ALIEHLLAHH TDGILLAGTT DATA SEQUENCE AESPTLTHDE ELELFAAVQK VVNGRVPLIA GVGTNDTRDS IEFVKEVAEF DATA SEQUENCE GGFAAGLAIV PYYNKPSQEG MYQHFKAIAD ASDLPIIIYN IPGRVVVELT DATA SEQUENCE PETMLRLADH PNIIGVKECT SLANMAYLIE HKPEEFLIYT GEDGDAFHAM DATA SEQUENCE NLGADGVISV ASHTNGDEMH EMFTAIAESD MKKAAAIQRK FIPKVNALFS DATA SEQUENCE YPSPAPVKAI LNYMGFEAGP TRLPLVPAPE EDVKRIIKVV VDGDYEATK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.663 174.600 0.105 0.000 1.055 2 S CA 0.000 58.253 58.200 0.089 0.000 1.107 2 S CB 0.000 63.245 63.200 0.074 0.000 0.593 3 Y N 1.913 122.237 120.300 0.040 0.000 2.207 3 Y HA -0.049 4.503 4.550 0.002 0.000 0.287 3 Y C 2.168 178.085 175.900 0.030 0.000 1.156 3 Y CA 2.483 60.603 58.100 0.033 0.000 1.182 3 Y CB -0.104 38.377 38.460 0.035 0.000 0.979 3 Y HN 0.646 nan 8.280 nan 0.000 0.521 4 Q N 0.429 120.150 119.800 -0.131 0.000 2.123 4 Q HA -0.144 4.198 4.340 0.002 0.000 0.199 4 Q C 1.697 177.595 176.000 -0.171 0.000 0.966 4 Q CA 1.604 57.277 55.803 -0.215 0.000 0.845 4 Q CB -0.340 28.378 28.738 -0.034 0.000 0.907 4 Q HN 0.606 nan 8.270 nan 0.000 0.439 5 D N 0.047 120.396 120.400 -0.086 0.000 2.104 5 D HA -0.139 4.503 4.640 0.002 0.000 0.194 5 D C 1.702 177.961 176.300 -0.069 0.000 0.994 5 D CA 0.831 54.797 54.000 -0.057 0.000 0.830 5 D CB 0.048 40.837 40.800 -0.017 0.000 0.959 5 D HN 0.158 nan 8.370 nan 0.000 0.452 6 L N 0.690 121.868 121.223 -0.075 0.000 2.375 6 L HA 0.038 4.380 4.340 0.002 0.000 0.215 6 L C 2.147 178.979 176.870 -0.063 0.000 1.108 6 L CA 0.589 55.419 54.840 -0.017 0.000 0.830 6 L CB -0.917 41.193 42.059 0.085 0.000 0.959 6 L HN 0.198 nan 8.230 nan 0.000 0.457 7 K N 0.092 120.322 120.400 -0.283 0.000 2.242 7 K HA -0.220 4.102 4.320 0.002 0.000 0.206 7 K C 1.162 177.687 176.600 -0.125 0.000 1.045 7 K CA 1.609 57.679 56.287 -0.362 0.000 0.930 7 K CB -0.009 32.074 32.500 -0.695 0.000 0.726 7 K HN 0.226 nan 8.250 nan 0.000 0.462 8 E N 0.183 120.341 120.200 -0.071 0.000 2.473 8 E HA 0.087 4.439 4.350 0.002 0.000 0.204 8 E C 0.196 176.819 176.600 0.038 0.000 0.994 8 E CA -0.083 56.308 56.400 -0.015 0.000 0.945 8 E CB 0.148 29.833 29.700 -0.025 0.000 0.990 8 E HN 0.246 nan 8.360 nan 0.000 0.493 9 C N 2.091 121.426 119.300 0.057 0.000 2.665 9 C HA 0.044 4.506 4.460 0.002 0.000 0.416 9 C C 1.787 176.865 174.990 0.147 0.000 1.305 9 C CA 0.260 59.327 59.018 0.082 0.000 1.903 9 C CB 0.459 28.234 27.740 0.058 0.000 2.704 9 C HN 0.268 nan 8.230 nan 0.000 0.629 10 K N 1.254 121.743 120.400 0.149 0.000 2.485 10 K HA 0.334 4.656 4.320 0.002 0.000 0.200 10 K C -0.070 176.699 176.600 0.280 0.000 1.352 10 K CA 0.687 57.128 56.287 0.257 0.000 0.953 10 K CB 0.289 32.986 32.500 0.328 0.000 1.387 10 K HN 0.589 nan 8.250 nan 0.000 0.512 11 I N 2.847 123.497 120.570 0.134 0.000 2.502 11 I HA 0.251 4.422 4.170 0.002 0.000 0.276 11 I C -0.893 175.195 176.117 -0.048 0.000 1.057 11 I CA -0.766 60.555 61.300 0.034 0.000 1.163 11 I CB 0.978 38.961 38.000 -0.028 0.000 1.288 11 I HN -0.129 nan 8.210 nan 0.000 0.479 12 I N 5.064 125.561 120.570 -0.121 0.000 2.352 12 I HA 0.151 4.323 4.170 0.002 0.000 0.290 12 I C 0.675 176.720 176.117 -0.121 0.000 1.036 12 I CA 0.460 61.666 61.300 -0.157 0.000 1.336 12 I CB 1.213 39.038 38.000 -0.290 0.000 1.407 12 I HN 0.408 nan 8.210 nan 0.000 0.497 13 T N 6.079 120.571 114.554 -0.104 0.000 2.806 13 T HA 0.481 4.832 4.350 0.002 0.000 0.290 13 T C 0.318 174.996 174.700 -0.036 0.000 0.966 13 T CA -0.575 61.455 62.100 -0.118 0.000 1.060 13 T CB 0.977 69.709 68.868 -0.225 0.000 0.927 13 T HN 0.649 nan 8.240 nan 0.000 0.485 14 A N 4.091 126.913 122.820 0.004 0.000 2.671 14 A HA 0.428 4.749 4.320 0.002 0.000 0.306 14 A C -0.097 177.637 177.584 0.250 0.000 1.473 14 A CA -0.495 51.600 52.037 0.097 0.000 1.155 14 A CB -0.822 18.229 19.000 0.085 0.000 1.123 14 A HN 0.730 nan 8.150 nan 0.000 0.545 15 F N 3.840 123.840 119.950 0.083 0.000 2.459 15 F HA 0.465 4.993 4.527 0.002 0.000 0.346 15 F C 0.649 176.533 175.800 0.140 0.000 1.128 15 F CA -1.387 56.719 58.000 0.176 0.000 1.268 15 F CB 0.498 39.544 39.000 0.077 0.000 1.161 15 F HN 0.634 nan 8.300 nan 0.000 0.583 16 I N 1.112 121.224 120.570 -0.764 0.000 3.276 16 I HA 0.422 4.593 4.170 0.002 0.000 0.306 16 I C -0.314 175.159 176.117 -1.074 0.000 1.060 16 I CA -0.530 60.276 61.300 -0.823 0.000 1.133 16 I CB 0.649 38.198 38.000 -0.752 0.000 1.473 16 I HN 0.461 nan 8.210 nan 0.000 0.649 17 T N 3.119 117.187 114.554 -0.809 0.000 2.864 17 T HA 0.426 4.777 4.350 0.002 0.000 0.310 17 T C -2.537 171.440 174.700 -1.205 0.000 1.040 17 T CA -1.002 60.569 62.100 -0.881 0.000 0.977 17 T CB 1.222 69.671 68.868 -0.698 0.000 0.976 17 T HN 0.449 nan 8.240 nan 0.000 0.459 18 P HA 0.336 nan 4.420 nan 0.000 0.271 18 P C -0.908 175.882 177.300 -0.850 0.000 1.216 18 P CA -0.108 62.564 63.100 -0.714 0.000 0.776 18 P CB 0.329 31.789 31.700 -0.399 0.000 0.881 19 F N 0.719 120.508 119.950 -0.268 0.000 2.561 19 F HA 0.363 4.891 4.527 0.002 0.000 0.321 19 F C 1.329 176.983 175.800 -0.244 0.000 1.065 19 F CA -1.033 56.806 58.000 -0.269 0.000 0.934 19 F CB 1.277 40.184 39.000 -0.154 0.000 1.215 19 F HN 0.295 nan 8.300 nan 0.000 0.471 20 H N 1.127 120.297 119.070 0.166 0.000 2.597 20 H HA 0.104 4.662 4.556 0.003 0.000 0.370 20 H C 0.653 176.031 175.328 0.083 0.000 1.281 20 H CA -0.204 55.901 56.048 0.095 0.000 1.422 20 H CB 0.837 30.645 29.762 0.077 0.000 1.524 20 H HN 0.600 nan 8.280 nan 0.000 0.607 21 E N 0.822 121.142 120.200 0.200 0.000 2.265 21 E HA -0.144 4.208 4.350 0.002 0.000 0.196 21 E C 1.170 177.817 176.600 0.080 0.000 0.996 21 E CA 1.023 57.486 56.400 0.106 0.000 0.832 21 E CB -0.270 29.475 29.700 0.074 0.000 0.756 21 E HN 0.630 nan 8.360 nan 0.000 0.491 22 D N -0.635 119.831 120.400 0.110 0.000 2.347 22 D HA 0.009 4.651 4.640 0.002 0.000 0.215 22 D C 1.440 177.761 176.300 0.035 0.000 0.976 22 D CA 1.042 55.079 54.000 0.062 0.000 0.884 22 D CB 0.053 40.885 40.800 0.054 0.000 0.915 22 D HN 0.215 nan 8.370 nan 0.000 0.526 23 G N -0.729 108.093 108.800 0.036 0.000 2.284 23 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 23 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 23 G C 0.431 175.280 174.900 -0.085 0.000 1.009 23 G CA 0.117 45.152 45.100 -0.109 0.000 0.625 23 G HN 0.431 nan 8.290 nan 0.000 0.501 24 S N 1.049 116.816 115.700 0.112 0.000 2.564 24 S HA 0.519 4.991 4.470 0.002 0.000 0.278 24 S C 1.089 175.812 174.600 0.205 0.000 1.333 24 S CA -0.435 57.884 58.200 0.198 0.000 1.048 24 S CB 0.296 63.678 63.200 0.302 0.000 0.900 24 S HN 0.423 nan 8.310 nan 0.000 0.505 25 I N 3.400 124.055 120.570 0.141 0.000 2.845 25 I HA -0.084 4.087 4.170 0.002 0.000 0.296 25 I C 0.850 176.663 176.117 -0.506 0.000 1.216 25 I CA 0.225 61.403 61.300 -0.204 0.000 1.438 25 I CB 0.140 37.767 38.000 -0.622 0.000 1.342 25 I HN 0.479 nan 8.210 nan 0.000 0.577 26 N N 6.316 124.594 118.700 -0.703 0.000 2.801 26 N HA 0.198 4.940 4.740 0.002 0.000 0.235 26 N C 0.164 175.486 175.510 -0.313 0.000 1.069 26 N CA -0.278 52.358 53.050 -0.690 0.000 0.946 26 N CB 0.156 38.235 38.487 -0.680 0.000 1.212 26 N HN 0.358 nan 8.380 nan 0.000 0.509 27 F N 0.189 120.143 119.950 0.005 0.000 2.699 27 F HA 0.053 4.582 4.527 0.003 0.000 0.298 27 F C 1.564 177.407 175.800 0.072 0.000 1.154 27 F CA 0.220 58.251 58.000 0.052 0.000 1.457 27 F CB 0.314 39.361 39.000 0.077 0.000 1.106 27 F HN 0.322 nan 8.300 nan 0.000 0.585 28 D N 0.248 120.783 120.400 0.226 0.000 2.213 28 D HA -0.032 4.609 4.640 0.002 0.000 0.205 28 D C 2.340 178.719 176.300 0.131 0.000 0.961 28 D CA 1.125 55.230 54.000 0.175 0.000 0.853 28 D CB -0.320 40.587 40.800 0.179 0.000 0.967 28 D HN 0.280 nan 8.370 nan 0.000 0.496 29 A N 1.092 123.969 122.820 0.094 0.000 2.014 29 A HA -0.044 4.278 4.320 0.002 0.000 0.218 29 A C 2.307 179.972 177.584 0.135 0.000 1.163 29 A CA 0.308 52.405 52.037 0.101 0.000 0.652 29 A CB -0.574 18.454 19.000 0.048 0.000 0.808 29 A HN 0.117 nan 8.150 nan 0.000 0.449 30 I N 0.194 120.841 120.570 0.129 0.000 2.113 30 I HA -0.249 3.922 4.170 0.002 0.000 0.242 30 I C -0.527 175.655 176.117 0.108 0.000 1.064 30 I CA 1.938 63.346 61.300 0.180 0.000 1.320 30 I CB -1.267 36.848 38.000 0.192 0.000 1.028 30 I HN 0.238 nan 8.210 nan 0.000 0.406 31 P HA -0.080 nan 4.420 nan 0.000 0.217 31 P C 1.501 178.842 177.300 0.069 0.000 1.151 31 P CA 1.589 64.723 63.100 0.056 0.000 0.828 31 P CB -0.042 31.699 31.700 0.069 0.000 0.788 32 A N 0.633 123.531 122.820 0.129 0.000 1.917 32 A HA -0.188 4.134 4.320 0.002 0.000 0.219 32 A C 2.113 179.848 177.584 0.253 0.000 1.182 32 A CA 2.063 54.231 52.037 0.218 0.000 0.633 32 A CB -1.689 17.473 19.000 0.269 0.000 0.819 32 A HN 0.291 nan 8.150 nan 0.000 0.448 33 L N -3.390 117.889 121.223 0.093 0.000 2.354 33 L HA 0.216 4.557 4.340 0.002 0.000 0.212 33 L C 2.222 178.970 176.870 -0.202 0.000 1.091 33 L CA 0.747 55.431 54.840 -0.260 0.000 0.828 33 L CB -0.614 41.228 42.059 -0.362 0.000 0.973 33 L HN 0.211 nan 8.230 nan 0.000 0.461 34 I N 1.048 121.481 120.570 -0.228 0.000 2.226 34 I HA -0.243 3.928 4.170 0.002 0.000 0.245 34 I C 2.540 178.561 176.117 -0.160 0.000 1.100 34 I CA 1.354 62.462 61.300 -0.320 0.000 1.374 34 I CB -0.093 37.721 38.000 -0.310 0.000 1.057 34 I HN 0.330 nan 8.210 nan 0.000 0.413 35 E N 0.094 120.255 120.200 -0.064 0.000 2.153 35 E HA -0.291 4.061 4.350 0.002 0.000 0.194 35 E C 1.966 178.578 176.600 0.020 0.000 0.988 35 E CA 1.296 57.686 56.400 -0.017 0.000 0.811 35 E CB -0.282 29.441 29.700 0.039 0.000 0.746 35 E HN 0.512 nan 8.360 nan 0.000 0.466 36 H N -0.638 118.406 119.070 -0.044 0.000 2.423 36 H HA 0.019 4.577 4.556 0.002 0.000 0.297 36 H C 1.771 177.126 175.328 0.044 0.000 1.075 36 H CA 1.406 57.464 56.048 0.017 0.000 1.342 36 H CB -0.001 29.561 29.762 -0.334 0.000 1.395 36 H HN 0.131 nan 8.280 nan 0.000 0.530 37 L N -0.653 120.522 121.223 -0.078 0.000 1.988 37 L HA -0.137 4.204 4.340 0.002 0.000 0.207 37 L C 2.150 178.928 176.870 -0.154 0.000 1.071 37 L CA 0.793 55.554 54.840 -0.132 0.000 0.744 37 L CB -0.388 41.554 42.059 -0.194 0.000 0.893 37 L HN 0.269 nan 8.230 nan 0.000 0.433 38 L N 0.040 121.165 121.223 -0.164 0.000 2.131 38 L HA -0.155 4.186 4.340 0.002 0.000 0.210 38 L C 2.710 179.423 176.870 -0.262 0.000 1.092 38 L CA 1.775 56.504 54.840 -0.186 0.000 0.759 38 L CB -1.088 40.877 42.059 -0.156 0.000 0.903 38 L HN 0.187 nan 8.230 nan 0.000 0.435 39 A N -1.333 121.327 122.820 -0.267 0.000 1.972 39 A HA -0.177 4.145 4.320 0.002 0.000 0.219 39 A C 0.830 177.975 177.584 -0.731 0.000 1.169 39 A CA 1.335 53.104 52.037 -0.446 0.000 0.635 39 A CB -0.773 17.989 19.000 -0.396 0.000 0.810 39 A HN 0.572 nan 8.150 nan 0.000 0.446 40 H N -1.891 116.950 119.070 -0.382 0.000 2.412 40 H HA 0.436 4.993 4.556 0.002 0.000 0.239 40 H C -0.463 174.776 175.328 -0.147 0.000 1.388 40 H CA -0.344 55.542 56.048 -0.269 0.000 1.148 40 H CB -0.352 29.253 29.762 -0.261 0.000 1.637 40 H HN 0.651 nan 8.280 nan 0.000 0.542 41 H N -1.778 117.161 119.070 -0.219 0.000 2.899 41 H HA -0.167 4.390 4.556 0.002 0.000 0.282 41 H C -0.198 175.049 175.328 -0.135 0.000 1.198 41 H CA 0.998 56.911 56.048 -0.226 0.000 1.140 41 H CB -2.199 27.350 29.762 -0.355 0.000 1.317 41 H HN 0.437 nan 8.280 nan 0.000 0.375 42 T N 1.857 116.368 114.554 -0.073 0.000 2.782 42 T HA 0.075 4.426 4.350 0.002 0.000 0.298 42 T C 0.980 175.631 174.700 -0.082 0.000 0.944 42 T CA 0.080 62.130 62.100 -0.082 0.000 1.001 42 T CB 0.282 69.076 68.868 -0.125 0.000 0.932 42 T HN 0.434 nan 8.240 nan 0.000 0.524 43 D N 1.985 122.358 120.400 -0.046 0.000 2.363 43 D HA 0.203 4.845 4.640 0.002 0.000 0.214 43 D C 0.830 177.104 176.300 -0.043 0.000 1.093 43 D CA -0.320 53.657 54.000 -0.039 0.000 0.837 43 D CB 0.773 41.575 40.800 0.003 0.000 0.948 43 D HN 0.581 nan 8.370 nan 0.000 0.507 44 G N 0.494 109.259 108.800 -0.059 0.000 2.698 44 G HA2 0.553 4.515 3.960 0.002 0.000 0.293 44 G HA3 0.553 4.515 3.960 0.002 0.000 0.293 44 G C -1.662 173.200 174.900 -0.064 0.000 1.437 44 G CA -0.798 44.267 45.100 -0.058 0.000 0.852 44 G HN 0.115 nan 8.290 nan 0.000 0.499 45 I N 1.117 121.669 120.570 -0.030 0.000 2.571 45 I HA 0.249 4.421 4.170 0.002 0.000 0.286 45 I C -0.901 175.258 176.117 0.070 0.000 1.134 45 I CA -0.655 60.643 61.300 -0.002 0.000 1.052 45 I CB 2.145 40.130 38.000 -0.025 0.000 1.237 45 I HN 0.438 nan 8.210 nan 0.000 0.435 46 L N 7.742 129.004 121.223 0.065 0.000 2.305 46 L HA 0.563 4.905 4.340 0.002 0.000 0.281 46 L C -1.099 175.883 176.870 0.187 0.000 1.085 46 L CA 0.251 55.148 54.840 0.095 0.000 0.813 46 L CB 0.736 42.810 42.059 0.024 0.000 1.157 46 L HN 0.450 nan 8.230 nan 0.000 0.436 47 L N 6.423 127.788 121.223 0.237 0.000 2.329 47 L HA 0.659 5.000 4.340 0.002 0.000 0.279 47 L C 0.825 177.861 176.870 0.276 0.000 1.014 47 L CA -0.747 54.292 54.840 0.332 0.000 0.814 47 L CB 1.553 43.943 42.059 0.551 0.000 1.257 47 L HN 0.917 nan 8.230 nan 0.000 0.424 48 A N 2.096 125.018 122.820 0.170 0.000 2.800 48 A HA -0.096 4.225 4.320 0.002 0.000 0.292 48 A C 0.695 178.346 177.584 0.111 0.000 1.474 48 A CA 0.667 52.763 52.037 0.099 0.000 0.744 48 A CB -2.146 16.906 19.000 0.086 0.000 1.044 48 A HN 0.993 nan 8.150 nan 0.000 0.489 49 G N -0.778 108.078 108.800 0.094 0.000 2.531 49 G HA2 0.482 4.443 3.960 0.002 0.000 0.253 49 G HA3 0.482 4.443 3.960 0.002 0.000 0.253 49 G C 1.069 176.022 174.900 0.088 0.000 1.439 49 G CA 0.653 45.808 45.100 0.092 0.000 1.056 49 G HN 0.806 nan 8.290 nan 0.000 0.555 50 T N 0.055 114.680 114.554 0.118 0.000 2.867 50 T HA -0.085 4.266 4.350 0.002 0.000 0.268 50 T C 2.335 177.075 174.700 0.067 0.000 1.057 50 T CA 1.842 64.007 62.100 0.108 0.000 1.136 50 T CB -0.333 68.640 68.868 0.175 0.000 0.874 50 T HN 0.373 nan 8.240 nan 0.000 0.466 51 T N 1.437 116.032 114.554 0.067 0.000 3.088 51 T HA 0.285 4.636 4.350 0.002 0.000 0.259 51 T C 2.020 176.682 174.700 -0.063 0.000 1.122 51 T CA 0.631 62.748 62.100 0.028 0.000 1.095 51 T CB -0.150 68.769 68.868 0.085 0.000 0.930 51 T HN 0.424 nan 8.240 nan 0.000 0.508 52 A N 1.150 123.938 122.820 -0.054 0.000 2.275 52 A HA 0.253 4.574 4.320 0.002 0.000 0.212 52 A C 0.653 178.194 177.584 -0.071 0.000 1.201 52 A CA -0.073 51.883 52.037 -0.133 0.000 0.843 52 A CB -0.210 18.736 19.000 -0.090 0.000 0.873 52 A HN 0.531 nan 8.150 nan 0.000 0.492 53 E N -0.334 119.858 120.200 -0.014 0.000 2.416 53 E HA -0.220 4.131 4.350 0.002 0.000 0.249 53 E C 1.052 177.668 176.600 0.027 0.000 1.124 53 E CA 0.363 56.781 56.400 0.030 0.000 0.732 53 E CB -2.342 27.426 29.700 0.113 0.000 1.286 53 E HN 0.859 nan 8.360 nan 0.000 0.394 54 S N -0.912 114.794 115.700 0.009 0.000 2.402 54 S HA -0.143 4.328 4.470 0.002 0.000 0.233 54 S C -0.694 173.898 174.600 -0.014 0.000 1.030 54 S CA 1.124 59.325 58.200 0.000 0.000 1.003 54 S CB -0.810 62.403 63.200 0.022 0.000 0.813 54 S HN 0.181 nan 8.310 nan 0.000 0.477 55 P HA -0.079 nan 4.420 nan 0.000 0.221 55 P C 1.398 178.678 177.300 -0.033 0.000 1.141 55 P CA 1.874 64.948 63.100 -0.042 0.000 0.794 55 P CB -0.419 31.235 31.700 -0.078 0.000 0.764 56 T N -6.102 108.437 114.554 -0.024 0.000 2.975 56 T HA 0.208 4.560 4.350 0.002 0.000 0.257 56 T C 0.541 175.225 174.700 -0.026 0.000 1.003 56 T CA -0.171 61.906 62.100 -0.038 0.000 0.932 56 T CB -0.454 68.374 68.868 -0.066 0.000 1.087 56 T HN -0.086 nan 8.240 nan 0.000 0.512 57 L N 3.810 125.029 121.223 -0.006 0.000 2.349 57 L HA 0.445 4.787 4.340 0.002 0.000 0.275 57 L C 1.088 177.939 176.870 -0.032 0.000 1.115 57 L CA -0.866 53.970 54.840 -0.007 0.000 0.820 57 L CB 0.759 42.805 42.059 -0.022 0.000 1.135 57 L HN 0.264 nan 8.230 nan 0.000 0.445 58 T N -2.850 111.698 114.554 -0.010 0.000 2.754 58 T HA 0.014 4.365 4.350 0.002 0.000 0.286 58 T C 1.169 175.867 174.700 -0.003 0.000 0.997 58 T CA -0.352 61.753 62.100 0.007 0.000 0.982 58 T CB 0.902 69.797 68.868 0.044 0.000 1.027 58 T HN 0.667 nan 8.240 nan 0.000 0.529 59 H N 0.745 119.775 119.070 -0.066 0.000 2.321 59 H HA -0.116 4.442 4.556 0.002 0.000 0.300 59 H C 1.261 176.609 175.328 0.033 0.000 1.087 59 H CA 2.351 58.367 56.048 -0.053 0.000 1.319 59 H CB -0.346 29.408 29.762 -0.013 0.000 1.379 59 H HN 0.696 nan 8.280 nan 0.000 0.501 60 D N 0.970 121.495 120.400 0.209 0.000 2.078 60 D HA -0.144 4.498 4.640 0.002 0.000 0.193 60 D C 2.144 178.467 176.300 0.037 0.000 0.990 60 D CA 0.863 54.949 54.000 0.144 0.000 0.827 60 D CB -0.416 40.492 40.800 0.181 0.000 0.975 60 D HN 0.542 nan 8.370 nan 0.000 0.451 61 E N 0.568 120.805 120.200 0.061 0.000 2.169 61 E HA -0.246 4.105 4.350 0.002 0.000 0.202 61 E C 1.983 178.557 176.600 -0.043 0.000 1.016 61 E CA 1.094 57.543 56.400 0.081 0.000 0.817 61 E CB -0.013 29.734 29.700 0.079 0.000 0.736 61 E HN 0.360 nan 8.360 nan 0.000 0.462 62 E N 0.303 120.389 120.200 -0.190 0.000 2.016 62 E HA -0.116 4.236 4.350 0.002 0.000 0.190 62 E C 2.183 178.322 176.600 -0.768 0.000 0.985 62 E CA 0.579 56.689 56.400 -0.483 0.000 0.802 62 E CB 0.035 29.476 29.700 -0.431 0.000 0.762 62 E HN 0.157 nan 8.360 nan 0.000 0.448 63 L N 0.810 121.749 121.223 -0.474 0.000 2.127 63 L HA -0.225 4.116 4.340 0.002 0.000 0.211 63 L C 2.282 179.121 176.870 -0.051 0.000 1.089 63 L CA 1.248 55.921 54.840 -0.278 0.000 0.757 63 L CB -0.409 41.595 42.059 -0.092 0.000 0.899 63 L HN 0.229 nan 8.230 nan 0.000 0.434 64 E N -0.281 119.921 120.200 0.004 0.000 2.150 64 E HA -0.209 4.142 4.350 0.002 0.000 0.193 64 E C 2.096 178.834 176.600 0.231 0.000 0.985 64 E CA 0.815 57.291 56.400 0.127 0.000 0.814 64 E CB 0.065 29.855 29.700 0.149 0.000 0.752 64 E HN 0.262 nan 8.360 nan 0.000 0.466 65 L N -0.315 120.974 121.223 0.110 0.000 2.131 65 L HA -0.085 4.256 4.340 0.002 0.000 0.206 65 L C 1.874 178.878 176.870 0.224 0.000 1.087 65 L CA 1.380 56.299 54.840 0.131 0.000 0.767 65 L CB -0.714 41.305 42.059 -0.066 0.000 0.917 65 L HN 0.108 nan 8.230 nan 0.000 0.441 66 F N 0.023 120.077 119.950 0.173 0.000 2.102 66 F HA -0.164 4.365 4.527 0.002 0.000 0.298 66 F C 2.489 178.481 175.800 0.319 0.000 1.105 66 F CA 0.782 58.923 58.000 0.236 0.000 1.239 66 F CB -1.580 37.367 39.000 -0.089 0.000 0.991 66 F HN 0.077 nan 8.300 nan 0.000 0.474 67 A N 0.381 123.541 122.820 0.567 0.000 1.834 67 A HA -0.097 4.224 4.320 0.002 0.000 0.216 67 A C 2.503 180.253 177.584 0.277 0.000 1.203 67 A CA 2.403 54.717 52.037 0.462 0.000 0.621 67 A CB -1.503 17.724 19.000 0.378 0.000 0.841 67 A HN 0.308 nan 8.150 nan 0.000 0.446 68 A N -0.958 122.015 122.820 0.254 0.000 1.958 68 A HA -0.104 4.217 4.320 0.002 0.000 0.221 68 A C 2.222 179.921 177.584 0.191 0.000 1.178 68 A CA 2.297 54.469 52.037 0.225 0.000 0.642 68 A CB -0.955 18.249 19.000 0.341 0.000 0.816 68 A HN 0.509 nan 8.150 nan 0.000 0.453 69 V N -0.761 119.282 119.914 0.215 0.000 2.446 69 V HA -0.217 3.905 4.120 0.002 0.000 0.244 69 V C 2.518 178.662 176.094 0.084 0.000 1.039 69 V CA 1.773 64.161 62.300 0.147 0.000 1.045 69 V CB -0.806 31.137 31.823 0.199 0.000 0.681 69 V HN 0.607 nan 8.190 nan 0.000 0.459 70 Q N 0.014 119.878 119.800 0.107 0.000 2.135 70 Q HA -0.263 4.078 4.340 0.002 0.000 0.204 70 Q C 2.332 178.335 176.000 0.005 0.000 0.981 70 Q CA 1.651 57.465 55.803 0.017 0.000 0.856 70 Q CB -0.178 28.577 28.738 0.029 0.000 0.902 70 Q HN 0.556 nan 8.270 nan 0.000 0.425 71 K N 0.388 120.812 120.400 0.041 0.000 1.973 71 K HA -0.158 4.164 4.320 0.002 0.000 0.212 71 K C 2.159 178.764 176.600 0.009 0.000 1.047 71 K CA 1.529 57.830 56.287 0.024 0.000 0.937 71 K CB -0.388 32.139 32.500 0.045 0.000 0.721 71 K HN 0.159 nan 8.250 nan 0.000 0.440 72 V N 0.849 120.774 119.914 0.018 0.000 2.237 72 V HA -0.104 4.017 4.120 0.002 0.000 0.245 72 V C 1.180 177.257 176.094 -0.028 0.000 1.046 72 V CA 1.789 64.089 62.300 -0.001 0.000 1.007 72 V CB -0.044 31.782 31.823 0.005 0.000 0.638 72 V HN 0.178 nan 8.190 nan 0.000 0.445 73 V N 3.027 122.916 119.914 -0.041 0.000 2.341 73 V HA 0.262 4.383 4.120 0.002 0.000 0.248 73 V C 0.527 176.587 176.094 -0.057 0.000 1.107 73 V CA 0.092 62.356 62.300 -0.061 0.000 1.069 73 V CB -0.879 30.896 31.823 -0.081 0.000 1.177 73 V HN 0.743 nan 8.190 nan 0.000 0.492 74 N N 5.551 124.221 118.700 -0.051 0.000 3.193 74 N HA 0.285 5.026 4.740 0.002 0.000 0.312 74 N C 1.278 176.753 175.510 -0.058 0.000 1.261 74 N CA 0.984 54.004 53.050 -0.050 0.000 1.208 74 N CB -0.276 38.187 38.487 -0.040 0.000 1.471 74 N HN 0.973 nan 8.380 nan 0.000 0.548 75 G N 0.818 109.576 108.800 -0.070 0.000 2.175 75 G HA2 -0.400 3.561 3.960 0.002 0.000 0.265 75 G HA3 -0.400 3.561 3.960 0.002 0.000 0.265 75 G C 1.499 176.360 174.900 -0.066 0.000 0.979 75 G CA 0.764 45.820 45.100 -0.073 0.000 0.663 75 G HN 0.480 nan 8.290 nan 0.000 0.533 76 R N -0.092 120.369 120.500 -0.066 0.000 2.103 76 R HA 0.136 4.478 4.340 0.002 0.000 0.234 76 R C 1.839 178.099 176.300 -0.066 0.000 1.132 76 R CA 2.101 58.161 56.100 -0.067 0.000 0.925 76 R CB -0.469 29.786 30.300 -0.075 0.000 0.842 76 R HN 1.131 nan 8.270 nan 0.000 0.430 77 V N -2.538 117.333 119.914 -0.070 0.000 2.815 77 V HA 0.576 4.697 4.120 0.002 0.000 0.314 77 V C -2.554 173.507 176.094 -0.056 0.000 1.064 77 V CA -3.170 59.093 62.300 -0.062 0.000 0.952 77 V CB 1.924 33.706 31.823 -0.068 0.000 1.020 77 V HN -0.042 nan 8.190 nan 0.000 0.439 78 P HA 0.321 nan 4.420 nan 0.000 0.265 78 P C -0.780 176.519 177.300 -0.003 0.000 1.193 78 P CA 0.258 63.343 63.100 -0.025 0.000 0.765 78 P CB 0.310 32.003 31.700 -0.012 0.000 0.823 79 L N 3.709 124.946 121.223 0.023 0.000 2.334 79 L HA 0.548 4.889 4.340 0.002 0.000 0.273 79 L C 0.087 177.130 176.870 0.288 0.000 1.013 79 L CA -0.910 54.009 54.840 0.132 0.000 0.816 79 L CB 1.338 43.424 42.059 0.045 0.000 1.278 79 L HN 0.182 nan 8.230 nan 0.000 0.431 80 I N 1.676 122.397 120.570 0.252 0.000 2.474 80 I HA 0.565 4.736 4.170 0.002 0.000 0.294 80 I C 0.011 176.103 176.117 -0.042 0.000 1.005 80 I CA -0.463 60.914 61.300 0.129 0.000 1.113 80 I CB 1.960 39.982 38.000 0.037 0.000 1.289 80 I HN 0.606 nan 8.210 nan 0.000 0.436 81 A N 3.855 126.392 122.820 -0.472 0.000 2.330 81 A HA 0.760 5.081 4.320 0.002 0.000 0.327 81 A C 0.196 177.647 177.584 -0.221 0.000 1.155 81 A CA -0.564 51.037 52.037 -0.726 0.000 0.803 81 A CB 1.280 19.085 19.000 -1.992 0.000 1.208 81 A HN 0.865 nan 8.150 nan 0.000 0.477 82 G N 0.334 109.162 108.800 0.047 0.000 2.349 82 G HA2 0.474 4.435 3.960 0.002 0.000 0.281 82 G HA3 0.474 4.435 3.960 0.002 0.000 0.281 82 G C 0.582 175.654 174.900 0.288 0.000 1.182 82 G CA 0.371 45.564 45.100 0.155 0.000 0.899 82 G HN 1.649 nan 8.290 nan 0.000 0.455 83 V N 0.797 120.872 119.914 0.267 0.000 3.371 83 V HA 0.468 4.590 4.120 0.002 0.000 0.246 83 V C 1.202 177.497 176.094 0.336 0.000 1.303 83 V CA 0.751 63.322 62.300 0.452 0.000 1.156 83 V CB -0.499 31.461 31.823 0.228 0.000 0.929 83 V HN 0.728 nan 8.190 nan 0.000 0.459 84 G N 0.255 109.203 108.800 0.246 0.000 2.483 84 G HA2 0.492 4.453 3.960 0.002 0.000 0.248 84 G HA3 0.492 4.453 3.960 0.002 0.000 0.248 84 G C -0.429 174.601 174.900 0.217 0.000 1.248 84 G CA 0.791 46.019 45.100 0.213 0.000 0.838 84 G HN 0.400 nan 8.290 nan 0.000 0.566 85 T N -0.630 114.021 114.554 0.161 0.000 2.778 85 T HA 0.287 4.638 4.350 0.002 0.000 0.293 85 T C 1.103 175.746 174.700 -0.096 0.000 1.144 85 T CA -0.431 61.733 62.100 0.106 0.000 1.010 85 T CB 1.261 70.178 68.868 0.082 0.000 1.325 85 T HN 0.589 nan 8.240 nan 0.000 0.515 86 N N 0.700 119.152 118.700 -0.413 0.000 2.461 86 N HA 0.048 4.789 4.740 0.002 0.000 0.188 86 N C -0.296 175.042 175.510 -0.287 0.000 1.134 86 N CA 0.181 52.891 53.050 -0.567 0.000 0.878 86 N CB -0.037 37.884 38.487 -0.942 0.000 0.972 86 N HN 0.527 nan 8.380 nan 0.000 0.456 87 D N -0.610 119.719 120.400 -0.119 0.000 2.381 87 D HA 0.287 4.929 4.640 0.002 0.000 0.235 87 D C 0.495 176.826 176.300 0.052 0.000 1.068 87 D CA -0.511 53.465 54.000 -0.040 0.000 0.832 87 D CB 1.437 42.219 40.800 -0.030 0.000 1.101 87 D HN -0.035 nan 8.370 nan 0.000 0.515 88 T N 2.514 117.128 114.554 0.100 0.000 2.788 88 T HA -0.176 4.176 4.350 0.002 0.000 0.268 88 T C 1.768 176.453 174.700 -0.025 0.000 1.044 88 T CA 0.914 63.036 62.100 0.036 0.000 1.139 88 T CB -0.116 68.783 68.868 0.053 0.000 0.867 88 T HN 0.285 nan 8.240 nan 0.000 0.454 89 R N 2.144 122.645 120.500 0.001 0.000 2.103 89 R HA -0.136 4.205 4.340 0.002 0.000 0.234 89 R C 1.746 178.060 176.300 0.024 0.000 1.132 89 R CA 2.079 58.182 56.100 0.006 0.000 0.925 89 R CB -1.266 29.039 30.300 0.008 0.000 0.842 89 R HN 0.261 nan 8.270 nan 0.000 0.430 90 D N -0.348 120.071 120.400 0.031 0.000 2.203 90 D HA -0.133 4.508 4.640 0.002 0.000 0.199 90 D C 1.856 178.215 176.300 0.098 0.000 0.997 90 D CA 1.796 55.830 54.000 0.055 0.000 0.863 90 D CB -0.306 40.514 40.800 0.032 0.000 0.928 90 D HN 0.248 nan 8.370 nan 0.000 0.458 91 S N -0.434 115.305 115.700 0.065 0.000 2.414 91 S HA 0.052 4.524 4.470 0.002 0.000 0.227 91 S C 2.043 176.685 174.600 0.069 0.000 1.022 91 S CA 0.177 58.425 58.200 0.081 0.000 0.958 91 S CB 0.085 63.274 63.200 -0.018 0.000 0.797 91 S HN 0.278 nan 8.310 nan 0.000 0.493 92 I N 1.229 121.810 120.570 0.019 0.000 2.439 92 I HA -0.074 4.097 4.170 0.002 0.000 0.251 92 I C 2.323 178.474 176.117 0.057 0.000 1.139 92 I CA 0.871 62.178 61.300 0.011 0.000 1.438 92 I CB -0.144 37.849 38.000 -0.012 0.000 1.085 92 I HN 0.160 nan 8.210 nan 0.000 0.427 93 E N 0.467 120.725 120.200 0.096 0.000 2.076 93 E HA -0.141 4.210 4.350 0.002 0.000 0.190 93 E C 1.964 178.682 176.600 0.197 0.000 0.979 93 E CA 1.042 57.517 56.400 0.125 0.000 0.807 93 E CB -0.381 29.392 29.700 0.122 0.000 0.761 93 E HN 0.329 nan 8.360 nan 0.000 0.454 94 F N 1.360 121.354 119.950 0.073 0.000 2.113 94 F HA -0.146 4.382 4.527 0.002 0.000 0.297 94 F C 2.347 178.185 175.800 0.063 0.000 1.103 94 F CA 0.897 58.957 58.000 0.101 0.000 1.248 94 F CB -0.510 38.554 39.000 0.108 0.000 0.999 94 F HN -0.142 nan 8.300 nan 0.000 0.475 95 V N 0.754 120.678 119.914 0.017 0.000 2.688 95 V HA -0.277 3.844 4.120 0.002 0.000 0.256 95 V C 2.302 178.346 176.094 -0.085 0.000 1.084 95 V CA 1.952 64.195 62.300 -0.095 0.000 1.103 95 V CB -0.471 31.341 31.823 -0.020 0.000 0.688 95 V HN 0.334 nan 8.190 nan 0.000 0.480 96 K N -0.538 119.848 120.400 -0.023 0.000 2.031 96 K HA -0.124 4.197 4.320 0.002 0.000 0.205 96 K C 2.039 178.639 176.600 -0.001 0.000 1.049 96 K CA 1.582 57.871 56.287 0.003 0.000 0.939 96 K CB -0.166 32.355 32.500 0.036 0.000 0.717 96 K HN 0.598 nan 8.250 nan 0.000 0.438 97 E N 0.705 120.900 120.200 -0.009 0.000 2.021 97 E HA -0.199 4.152 4.350 0.002 0.000 0.200 97 E C 2.028 178.603 176.600 -0.042 0.000 1.015 97 E CA 1.677 58.082 56.400 0.009 0.000 0.824 97 E CB -0.288 29.428 29.700 0.028 0.000 0.762 97 E HN 0.020 nan 8.360 nan 0.000 0.454 98 V N 1.393 121.133 119.914 -0.290 0.000 2.568 98 V HA -0.267 3.854 4.120 0.002 0.000 0.253 98 V C 2.259 178.339 176.094 -0.023 0.000 1.072 98 V CA 1.716 63.843 62.300 -0.289 0.000 1.084 98 V CB -0.844 30.567 31.823 -0.685 0.000 0.676 98 V HN 0.312 nan 8.190 nan 0.000 0.469 99 A N -0.272 122.533 122.820 -0.026 0.000 1.929 99 A HA -0.151 4.170 4.320 0.002 0.000 0.216 99 A C 2.219 179.844 177.584 0.069 0.000 1.176 99 A CA 1.411 53.467 52.037 0.032 0.000 0.628 99 A CB -0.315 18.693 19.000 0.013 0.000 0.816 99 A HN 0.581 nan 8.150 nan 0.000 0.444 100 E N -1.261 118.984 120.200 0.076 0.000 2.072 100 E HA -0.145 4.206 4.350 0.002 0.000 0.191 100 E C 1.731 178.399 176.600 0.113 0.000 0.985 100 E CA 1.132 57.581 56.400 0.083 0.000 0.801 100 E CB -0.276 29.476 29.700 0.086 0.000 0.750 100 E HN 0.652 nan 8.360 nan 0.000 0.452 101 F N 1.285 121.246 119.950 0.018 0.000 2.154 101 F HA -0.132 4.396 4.527 0.002 0.000 0.301 101 F C 1.313 177.130 175.800 0.028 0.000 1.087 101 F CA 1.603 59.630 58.000 0.043 0.000 1.274 101 F CB -0.342 38.702 39.000 0.073 0.000 1.009 101 F HN 0.083 nan 8.300 nan 0.000 0.485 102 G N -0.741 108.197 108.800 0.231 0.000 2.907 102 G HA2 0.147 4.109 3.960 0.002 0.000 0.242 102 G HA3 0.147 4.109 3.960 0.002 0.000 0.242 102 G C 0.819 175.773 174.900 0.091 0.000 1.448 102 G CA -0.055 45.112 45.100 0.111 0.000 0.911 102 G HN 1.560 nan 8.290 nan 0.000 0.553 103 G N -2.602 106.166 108.800 -0.054 0.000 2.234 103 G HA2 -0.037 3.925 3.960 0.002 0.000 0.235 103 G HA3 -0.037 3.925 3.960 0.002 0.000 0.235 103 G C 0.357 175.027 174.900 -0.384 0.000 0.997 103 G CA 0.849 45.807 45.100 -0.236 0.000 0.623 103 G HN 1.527 nan 8.290 nan 0.000 0.514 104 F N 1.010 120.948 119.950 -0.021 0.000 2.420 104 F HA 0.722 5.250 4.527 0.002 0.000 0.342 104 F C 1.370 177.145 175.800 -0.042 0.000 1.113 104 F CA -0.083 57.878 58.000 -0.065 0.000 1.059 104 F CB 1.814 40.720 39.000 -0.157 0.000 1.128 104 F HN 0.111 nan 8.300 nan 0.000 0.475 105 A N 2.714 125.625 122.820 0.151 0.000 1.968 105 A HA 0.505 4.826 4.320 0.002 0.000 0.217 105 A C 0.896 178.539 177.584 0.098 0.000 1.169 105 A CA 1.348 53.440 52.037 0.091 0.000 0.638 105 A CB -0.268 18.769 19.000 0.061 0.000 0.812 105 A HN 0.823 nan 8.150 nan 0.000 0.446 106 A N -2.632 120.253 122.820 0.109 0.000 2.599 106 A HA 0.630 4.951 4.320 0.002 0.000 0.290 106 A C -0.082 177.506 177.584 0.008 0.000 1.101 106 A CA -0.060 52.017 52.037 0.067 0.000 0.674 106 A CB 0.174 19.220 19.000 0.076 0.000 1.277 106 A HN 1.116 nan 8.150 nan 0.000 0.419 107 G N -0.745 108.047 108.800 -0.013 0.000 2.432 107 G HA2 0.634 4.595 3.960 0.002 0.000 0.331 107 G HA3 0.634 4.595 3.960 0.002 0.000 0.331 107 G C -1.368 173.546 174.900 0.023 0.000 1.170 107 G CA -0.476 44.591 45.100 -0.056 0.000 0.943 107 G HN 1.200 nan 8.290 nan 0.000 0.483 108 L N 1.514 122.762 121.223 0.042 0.000 2.307 108 L HA 0.830 5.172 4.340 0.002 0.000 0.284 108 L C 0.110 177.099 176.870 0.199 0.000 1.023 108 L CA -0.551 54.355 54.840 0.110 0.000 0.810 108 L CB 1.599 43.703 42.059 0.075 0.000 1.231 108 L HN 0.680 nan 8.230 nan 0.000 0.423 109 A N 6.179 129.172 122.820 0.289 0.000 2.335 109 A HA 0.552 4.873 4.320 0.002 0.000 0.304 109 A C -0.742 177.186 177.584 0.574 0.000 1.118 109 A CA -0.519 51.771 52.037 0.421 0.000 0.757 109 A CB 0.708 19.989 19.000 0.467 0.000 1.188 109 A HN 0.815 nan 8.150 nan 0.000 0.460 110 I N 3.435 124.314 120.570 0.516 0.000 2.519 110 I HA 0.328 4.500 4.170 0.002 0.000 0.287 110 I C 0.599 177.021 176.117 0.508 0.000 1.047 110 I CA -0.495 61.088 61.300 0.471 0.000 1.381 110 I CB 1.391 39.605 38.000 0.357 0.000 1.417 110 I HN 0.619 nan 8.210 nan 0.000 0.540 111 V N 7.727 127.941 119.914 0.500 0.000 2.599 111 V HA 0.208 4.330 4.120 0.002 0.000 0.300 111 V C -2.241 173.919 176.094 0.111 0.000 1.034 111 V CA -1.176 61.398 62.300 0.457 0.000 1.115 111 V CB 0.008 32.039 31.823 0.348 0.000 0.934 111 V HN 0.641 nan 8.190 nan 0.000 0.485 112 P HA 0.070 nan 4.420 nan 0.000 0.261 112 P C -1.133 176.055 177.300 -0.187 0.000 1.165 112 P CA 0.794 63.668 63.100 -0.377 0.000 0.759 112 P CB -0.229 31.145 31.700 -0.543 0.000 0.772 113 Y N 2.300 122.587 120.300 -0.021 0.000 2.403 113 Y HA 0.427 4.979 4.550 0.002 0.000 0.323 113 Y C 1.406 177.371 175.900 0.108 0.000 1.226 113 Y CA -1.182 56.937 58.100 0.031 0.000 1.235 113 Y CB 0.096 38.579 38.460 0.038 0.000 1.248 113 Y HN 0.463 nan 8.280 nan 0.000 0.489 114 Y N 1.430 121.801 120.300 0.119 0.000 3.299 114 Y HA -0.421 4.130 4.550 0.002 0.000 0.448 114 Y C 0.871 176.763 175.900 -0.013 0.000 1.224 114 Y CA 1.987 60.123 58.100 0.059 0.000 2.431 114 Y CB -1.874 36.650 38.460 0.107 0.000 0.866 114 Y HN 0.856 nan 8.280 nan 0.000 0.499 115 N N 0.888 119.490 118.700 -0.164 0.000 2.325 115 N HA 0.069 4.810 4.740 0.002 0.000 0.182 115 N C 0.032 175.453 175.510 -0.150 0.000 1.088 115 N CA 0.839 53.727 53.050 -0.270 0.000 0.879 115 N CB -0.215 38.085 38.487 -0.313 0.000 0.983 115 N HN 0.485 nan 8.380 nan 0.000 0.471 116 K N 0.267 120.617 120.400 -0.084 0.000 3.419 116 K HA -0.120 4.201 4.320 0.002 0.000 0.272 116 K C -2.120 174.445 176.600 -0.059 0.000 0.973 116 K CA 0.247 56.506 56.287 -0.047 0.000 0.749 116 K CB -1.747 30.740 32.500 -0.022 0.000 1.403 116 K HN 0.372 nan 8.250 nan 0.000 0.456 117 P HA -0.053 nan 4.420 nan 0.000 0.268 117 P C 0.426 177.714 177.300 -0.020 0.000 1.208 117 P CA 0.022 63.085 63.100 -0.062 0.000 0.777 117 P CB 0.596 32.245 31.700 -0.085 0.000 0.875 118 S N 1.223 116.918 115.700 -0.008 0.000 2.640 118 S HA 0.082 4.554 4.470 0.002 0.000 0.262 118 S C 1.168 175.790 174.600 0.037 0.000 1.232 118 S CA -0.531 57.674 58.200 0.009 0.000 0.988 118 S CB 0.252 63.454 63.200 0.004 0.000 1.034 118 S HN 0.376 nan 8.310 nan 0.000 0.569 119 Q N 0.190 120.015 119.800 0.042 0.000 2.167 119 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 119 Q C 1.973 178.040 176.000 0.111 0.000 0.970 119 Q CA 1.551 57.397 55.803 0.073 0.000 0.855 119 Q CB -0.546 28.219 28.738 0.044 0.000 0.911 119 Q HN 0.863 nan 8.270 nan 0.000 0.438 120 E N 0.330 120.573 120.200 0.072 0.000 2.107 120 E HA -0.069 4.282 4.350 0.002 0.000 0.191 120 E C 1.944 178.630 176.600 0.143 0.000 0.982 120 E CA 1.286 57.738 56.400 0.087 0.000 0.809 120 E CB -0.598 29.115 29.700 0.023 0.000 0.756 120 E HN 0.336 nan 8.360 nan 0.000 0.459 121 G N 0.663 109.517 108.800 0.090 0.000 2.446 121 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 121 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 121 G C 1.662 176.628 174.900 0.110 0.000 1.168 121 G CA 1.214 46.355 45.100 0.068 0.000 0.771 121 G HN 0.267 nan 8.290 nan 0.000 0.551 122 M N -0.963 118.722 119.600 0.142 0.000 2.106 122 M HA -0.092 4.389 4.480 0.002 0.000 0.259 122 M C 2.359 178.913 176.300 0.424 0.000 1.068 122 M CA 1.618 57.074 55.300 0.259 0.000 1.100 122 M CB -0.362 32.418 32.600 0.300 0.000 1.351 122 M HN 0.414 nan 8.290 nan 0.000 0.404 123 Y N 1.007 121.444 120.300 0.228 0.000 2.184 123 Y HA -0.226 4.326 4.550 0.003 0.000 0.290 123 Y C 2.397 178.404 175.900 0.178 0.000 1.129 123 Y CA 1.629 59.857 58.100 0.214 0.000 1.144 123 Y CB -0.108 38.428 38.460 0.126 0.000 0.995 123 Y HN 0.223 nan 8.280 nan 0.000 0.513 124 Q N -1.200 118.821 119.800 0.370 0.000 2.291 124 Q HA -0.240 4.101 4.340 0.002 0.000 0.205 124 Q C 1.800 177.851 176.000 0.084 0.000 0.970 124 Q CA 1.559 57.496 55.803 0.223 0.000 0.876 124 Q CB -0.364 28.485 28.738 0.186 0.000 0.935 124 Q HN 0.664 nan 8.270 nan 0.000 0.455 125 H N 0.143 119.191 119.070 -0.036 0.000 2.284 125 H HA -0.104 4.454 4.556 0.002 0.000 0.304 125 H C 1.432 176.607 175.328 -0.256 0.000 1.069 125 H CA 1.671 57.599 56.048 -0.200 0.000 1.327 125 H CB -0.174 29.380 29.762 -0.346 0.000 1.387 125 H HN 0.104 nan 8.280 nan 0.000 0.498 126 F N 0.837 120.719 119.950 -0.113 0.000 2.259 126 F HA 0.036 4.565 4.527 0.002 0.000 0.298 126 F C 2.630 178.254 175.800 -0.293 0.000 1.088 126 F CA 0.994 58.870 58.000 -0.207 0.000 1.358 126 F CB -0.238 38.712 39.000 -0.082 0.000 1.040 126 F HN 0.159 nan 8.300 nan 0.000 0.505 127 K N 0.678 120.978 120.400 -0.167 0.000 2.057 127 K HA -0.169 4.153 4.320 0.002 0.000 0.207 127 K C 2.267 178.781 176.600 -0.143 0.000 1.049 127 K CA 1.215 57.352 56.287 -0.251 0.000 0.931 127 K CB -0.316 32.011 32.500 -0.288 0.000 0.714 127 K HN 0.224 nan 8.250 nan 0.000 0.440 128 A N 1.768 124.523 122.820 -0.109 0.000 1.835 128 A HA -0.169 4.153 4.320 0.002 0.000 0.215 128 A C 2.117 179.634 177.584 -0.112 0.000 1.199 128 A CA 1.742 53.729 52.037 -0.084 0.000 0.615 128 A CB -0.796 18.152 19.000 -0.087 0.000 0.838 128 A HN 0.344 nan 8.150 nan 0.000 0.444 129 I N -0.020 120.437 120.570 -0.188 0.000 2.300 129 I HA -0.358 3.814 4.170 0.002 0.000 0.252 129 I C 2.764 178.820 176.117 -0.102 0.000 1.119 129 I CA 1.257 62.467 61.300 -0.150 0.000 1.384 129 I CB -0.294 37.581 38.000 -0.207 0.000 1.062 129 I HN 0.388 nan 8.210 nan 0.000 0.426 130 A N -0.272 122.450 122.820 -0.163 0.000 2.016 130 A HA -0.145 4.176 4.320 0.002 0.000 0.217 130 A C 1.883 179.390 177.584 -0.128 0.000 1.162 130 A CA 1.404 53.286 52.037 -0.259 0.000 0.662 130 A CB -0.276 18.314 19.000 -0.683 0.000 0.812 130 A HN 0.295 nan 8.150 nan 0.000 0.450 131 D N -0.162 120.218 120.400 -0.034 0.000 2.249 131 D HA 0.133 4.774 4.640 0.002 0.000 0.205 131 D C 1.530 177.865 176.300 0.059 0.000 0.962 131 D CA 1.139 55.198 54.000 0.098 0.000 0.860 131 D CB -0.028 40.833 40.800 0.101 0.000 0.955 131 D HN 0.362 nan 8.370 nan 0.000 0.505 132 A N -0.218 122.614 122.820 0.019 0.000 2.476 132 A HA 0.414 4.736 4.320 0.002 0.000 0.263 132 A C 0.483 178.080 177.584 0.021 0.000 1.342 132 A CA -0.006 52.043 52.037 0.019 0.000 0.926 132 A CB 0.069 19.072 19.000 0.005 0.000 1.019 132 A HN 0.022 nan 8.150 nan 0.000 0.515 133 S N -1.716 114.002 115.700 0.029 0.000 2.586 133 S HA 0.282 4.753 4.470 0.002 0.000 0.277 133 S C -0.640 173.983 174.600 0.038 0.000 1.131 133 S CA -0.459 57.757 58.200 0.026 0.000 0.848 133 S CB 0.824 64.030 63.200 0.010 0.000 1.091 133 S HN 0.141 nan 8.310 nan 0.000 0.453 134 D N 0.930 121.351 120.400 0.035 0.000 2.264 134 D HA 0.049 4.690 4.640 0.002 0.000 0.208 134 D C 0.567 176.894 176.300 0.044 0.000 0.966 134 D CA 0.731 54.755 54.000 0.041 0.000 0.864 134 D CB -0.068 40.754 40.800 0.036 0.000 0.933 134 D HN 0.309 nan 8.370 nan 0.000 0.499 135 L N 1.972 123.215 121.223 0.033 0.000 2.369 135 L HA 0.233 4.574 4.340 0.002 0.000 0.279 135 L C -2.304 174.589 176.870 0.039 0.000 1.108 135 L CA -1.573 53.286 54.840 0.031 0.000 0.852 135 L CB 0.641 42.699 42.059 -0.002 0.000 1.169 135 L HN -0.227 nan 8.230 nan 0.000 0.452 136 P HA 0.179 nan 4.420 nan 0.000 0.271 136 P C -0.742 176.595 177.300 0.061 0.000 1.216 136 P CA -0.132 63.012 63.100 0.073 0.000 0.776 136 P CB 0.606 32.364 31.700 0.097 0.000 0.881 137 I N 3.599 124.204 120.570 0.058 0.000 2.498 137 I HA 0.405 4.576 4.170 0.002 0.000 0.301 137 I C 0.457 176.613 176.117 0.065 0.000 0.984 137 I CA -0.618 60.717 61.300 0.057 0.000 1.204 137 I CB 1.131 39.158 38.000 0.045 0.000 1.362 137 I HN 0.249 nan 8.210 nan 0.000 0.471 138 I N 5.824 126.436 120.570 0.069 0.000 2.466 138 I HA 0.394 4.565 4.170 0.002 0.000 0.289 138 I C -0.278 175.883 176.117 0.074 0.000 1.026 138 I CA -0.483 60.846 61.300 0.050 0.000 1.078 138 I CB 2.102 40.141 38.000 0.065 0.000 1.249 138 I HN 0.300 nan 8.210 nan 0.000 0.429 139 I N 5.966 126.544 120.570 0.014 0.000 2.365 139 I HA 0.133 4.304 4.170 0.002 0.000 0.291 139 I C -0.764 175.425 176.117 0.119 0.000 1.004 139 I CA -0.538 60.731 61.300 -0.051 0.000 1.311 139 I CB 0.729 38.478 38.000 -0.418 0.000 1.401 139 I HN 0.448 nan 8.210 nan 0.000 0.491 140 Y N 6.890 127.223 120.300 0.056 0.000 2.504 140 Y HA 0.343 4.894 4.550 0.002 0.000 0.339 140 Y C -0.323 175.638 175.900 0.102 0.000 0.974 140 Y CA -1.529 56.630 58.100 0.100 0.000 1.232 140 Y CB 0.247 38.795 38.460 0.147 0.000 1.108 140 Y HN 0.472 nan 8.280 nan 0.000 0.509 141 N N 6.885 125.724 118.700 0.232 0.000 2.469 141 N HA 0.220 4.962 4.740 0.002 0.000 0.239 141 N C -1.104 174.391 175.510 -0.025 0.000 1.053 141 N CA 0.023 53.107 53.050 0.057 0.000 0.937 141 N CB 0.024 38.560 38.487 0.082 0.000 1.163 141 N HN 0.753 nan 8.380 nan 0.000 0.509 142 I N 5.213 125.673 120.570 -0.183 0.000 2.719 142 I HA 0.337 4.509 4.170 0.002 0.000 0.275 142 I C -1.962 174.087 176.117 -0.113 0.000 1.228 142 I CA -2.089 59.101 61.300 -0.183 0.000 1.035 142 I CB 1.662 39.414 38.000 -0.412 0.000 1.286 142 I HN 0.263 nan 8.210 nan 0.000 0.531 143 P HA -0.095 nan 4.420 nan 0.000 0.217 143 P C 1.496 178.777 177.300 -0.033 0.000 1.148 143 P CA 1.412 64.495 63.100 -0.027 0.000 0.828 143 P CB 0.127 31.819 31.700 -0.013 0.000 0.783 144 G N -1.013 107.761 108.800 -0.044 0.000 2.534 144 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 144 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 144 G C 1.704 176.573 174.900 -0.053 0.000 1.128 144 G CA 0.267 45.339 45.100 -0.047 0.000 0.784 144 G HN 0.264 nan 8.290 nan 0.000 0.542 145 R N -1.465 118.997 120.500 -0.064 0.000 2.316 145 R HA 0.255 4.597 4.340 0.002 0.000 0.201 145 R C 1.312 177.591 176.300 -0.035 0.000 0.888 145 R CA 0.068 56.129 56.100 -0.065 0.000 1.041 145 R CB 0.763 31.007 30.300 -0.092 0.000 1.115 145 R HN 0.248 nan 8.270 nan 0.000 0.559 146 V N 0.113 120.016 119.914 -0.017 0.000 3.477 146 V HA 0.024 4.145 4.120 0.002 0.000 0.297 146 V C 1.224 177.346 176.094 0.047 0.000 1.433 146 V CA 0.295 62.624 62.300 0.049 0.000 1.052 146 V CB 1.141 32.989 31.823 0.042 0.000 0.895 146 V HN 0.078 nan 8.190 nan 0.000 0.438 147 V N -0.963 118.962 119.914 0.019 0.000 0.558 147 V HA -0.321 3.800 4.120 0.002 0.000 0.092 147 V C 1.160 177.261 176.094 0.011 0.000 2.022 147 V CA 1.881 64.191 62.300 0.016 0.000 3.478 147 V CB -1.515 30.326 31.823 0.031 0.000 0.770 147 V HN 0.565 nan 8.190 nan 0.000 0.801 148 V N -0.486 119.439 119.914 0.018 0.000 3.133 148 V HA 0.658 4.779 4.120 0.002 0.000 0.305 148 V C -0.028 176.077 176.094 0.018 0.000 1.084 148 V CA -0.172 62.138 62.300 0.015 0.000 1.089 148 V CB 1.459 33.291 31.823 0.015 0.000 1.073 148 V HN 0.608 nan 8.190 nan 0.000 0.477 149 E N 1.594 121.806 120.200 0.020 0.000 2.248 149 E HA 0.448 4.799 4.350 0.002 0.000 0.267 149 E C -1.562 175.060 176.600 0.037 0.000 0.877 149 E CA -1.067 55.347 56.400 0.023 0.000 0.759 149 E CB 2.409 32.117 29.700 0.013 0.000 1.182 149 E HN 0.604 nan 8.360 nan 0.000 0.418 150 L N 3.181 124.432 121.223 0.047 0.000 2.361 150 L HA 0.097 4.439 4.340 0.002 0.000 0.278 150 L C 0.571 177.456 176.870 0.026 0.000 1.113 150 L CA 0.349 55.218 54.840 0.050 0.000 0.849 150 L CB 0.353 42.435 42.059 0.038 0.000 1.155 150 L HN 0.627 nan 8.230 nan 0.000 0.452 151 T N 2.863 117.426 114.554 0.014 0.000 2.802 151 T HA 0.205 4.556 4.350 0.002 0.000 0.305 151 T C -1.756 172.930 174.700 -0.023 0.000 1.053 151 T CA -1.139 60.949 62.100 -0.019 0.000 1.058 151 T CB 0.391 69.235 68.868 -0.040 0.000 0.988 151 T HN 0.499 nan 8.240 nan 0.000 0.539 152 P HA -0.041 nan 4.420 nan 0.000 0.220 152 P C 1.436 178.706 177.300 -0.050 0.000 1.148 152 P CA 0.863 63.928 63.100 -0.058 0.000 0.803 152 P CB 0.073 31.651 31.700 -0.204 0.000 0.782 153 E N -0.608 119.533 120.200 -0.098 0.000 2.047 153 E HA -0.133 4.218 4.350 0.002 0.000 0.191 153 E C 1.360 177.964 176.600 0.007 0.000 0.987 153 E CA 1.641 58.010 56.400 -0.052 0.000 0.799 153 E CB -0.561 29.092 29.700 -0.078 0.000 0.752 153 E HN 0.086 nan 8.360 nan 0.000 0.449 154 T N 1.107 115.675 114.554 0.024 0.000 2.821 154 T HA -0.170 4.181 4.350 0.002 0.000 0.267 154 T C 1.728 176.490 174.700 0.103 0.000 1.046 154 T CA 1.494 63.648 62.100 0.090 0.000 1.139 154 T CB -0.240 68.693 68.868 0.108 0.000 0.871 154 T HN 0.169 nan 8.240 nan 0.000 0.454 155 M N 0.975 120.607 119.600 0.054 0.000 2.117 155 M HA 0.058 4.540 4.480 0.002 0.000 0.262 155 M C 1.780 178.074 176.300 -0.010 0.000 1.065 155 M CA 1.569 56.891 55.300 0.037 0.000 1.114 155 M CB -0.580 32.059 32.600 0.066 0.000 1.361 155 M HN 0.168 nan 8.290 nan 0.000 0.408 156 L N -1.315 119.898 121.223 -0.016 0.000 2.313 156 L HA -0.075 4.267 4.340 0.002 0.000 0.214 156 L C 2.467 179.301 176.870 -0.061 0.000 1.119 156 L CA 0.587 55.370 54.840 -0.096 0.000 0.809 156 L CB -0.527 41.530 42.059 -0.004 0.000 0.933 156 L HN 0.266 nan 8.230 nan 0.000 0.449 157 R N 0.189 120.713 120.500 0.040 0.000 2.081 157 R HA -0.131 4.210 4.340 0.002 0.000 0.235 157 R C 2.208 178.609 176.300 0.168 0.000 1.131 157 R CA 1.334 57.516 56.100 0.137 0.000 0.960 157 R CB -0.215 30.231 30.300 0.244 0.000 0.856 157 R HN 0.311 nan 8.270 nan 0.000 0.436 158 L N -0.475 120.809 121.223 0.102 0.000 2.291 158 L HA -0.032 4.309 4.340 0.002 0.000 0.214 158 L C 2.425 179.292 176.870 -0.004 0.000 1.120 158 L CA 0.654 55.500 54.840 0.011 0.000 0.799 158 L CB -0.281 41.745 42.059 -0.055 0.000 0.925 158 L HN 0.246 nan 8.230 nan 0.000 0.446 159 A N -0.474 122.246 122.820 -0.168 0.000 1.929 159 A HA -0.175 4.147 4.320 0.002 0.000 0.216 159 A C 1.780 179.245 177.584 -0.199 0.000 1.176 159 A CA 1.346 53.118 52.037 -0.442 0.000 0.628 159 A CB -0.336 17.831 19.000 -1.387 0.000 0.816 159 A HN 0.258 nan 8.150 nan 0.000 0.444 160 D N -0.430 119.894 120.400 -0.127 0.000 2.384 160 D HA -0.079 4.563 4.640 0.002 0.000 0.222 160 D C 0.564 176.871 176.300 0.012 0.000 0.976 160 D CA 0.455 54.423 54.000 -0.053 0.000 0.915 160 D CB -0.400 40.383 40.800 -0.029 0.000 0.896 160 D HN 0.505 nan 8.370 nan 0.000 0.523 161 H N 0.349 119.404 119.070 -0.025 0.000 2.803 161 H HA 0.026 4.583 4.556 0.002 0.000 0.330 161 H C -1.542 173.795 175.328 0.015 0.000 1.057 161 H CA -1.373 54.675 56.048 0.000 0.000 1.458 161 H CB 1.616 31.373 29.762 -0.009 0.000 1.470 161 H HN -0.144 nan 8.280 nan 0.000 0.560 162 P HA -0.161 nan 4.420 nan 0.000 0.217 162 P C 0.918 178.346 177.300 0.212 0.000 1.151 162 P CA 1.495 64.628 63.100 0.054 0.000 0.849 162 P CB 0.416 32.080 31.700 -0.060 0.000 0.787 163 N N -1.547 117.445 118.700 0.486 0.000 2.236 163 N HA 0.109 4.850 4.740 0.002 0.000 0.196 163 N C -0.019 175.582 175.510 0.152 0.000 1.114 163 N CA -0.027 53.187 53.050 0.274 0.000 0.859 163 N CB -0.095 38.535 38.487 0.238 0.000 0.982 163 N HN 0.041 nan 8.380 nan 0.000 0.493 164 I N 2.062 122.743 120.570 0.184 0.000 2.304 164 I HA 0.194 4.365 4.170 0.002 0.000 0.291 164 I C 0.886 177.160 176.117 0.262 0.000 1.018 164 I CA -0.307 61.083 61.300 0.150 0.000 1.260 164 I CB 1.085 39.159 38.000 0.124 0.000 1.390 164 I HN 0.078 nan 8.210 nan 0.000 0.475 165 I N 2.360 123.043 120.570 0.187 0.000 4.154 165 I HA 0.643 4.814 4.170 0.002 0.000 0.334 165 I C 0.509 176.540 176.117 -0.144 0.000 1.371 165 I CA -0.227 61.162 61.300 0.148 0.000 1.110 165 I CB 0.663 38.757 38.000 0.156 0.000 1.085 165 I HN 0.553 nan 8.210 nan 0.000 0.398 166 G N 0.462 109.022 108.800 -0.400 0.000 2.356 166 G HA2 0.468 4.430 3.960 0.002 0.000 0.294 166 G HA3 0.468 4.430 3.960 0.002 0.000 0.294 166 G C -2.095 172.445 174.900 -0.600 0.000 1.423 166 G CA -0.230 44.308 45.100 -0.936 0.000 0.806 166 G HN 0.080 nan 8.290 nan 0.000 0.527 167 V N -0.337 119.271 119.914 -0.510 0.000 2.709 167 V HA 0.811 4.933 4.120 0.002 0.000 0.308 167 V C -0.627 175.491 176.094 0.040 0.000 1.062 167 V CA -1.000 61.238 62.300 -0.104 0.000 0.901 167 V CB 1.802 33.651 31.823 0.045 0.000 1.003 167 V HN 0.837 nan 8.190 nan 0.000 0.425 168 K N 4.560 125.037 120.400 0.129 0.000 2.257 168 K HA 0.413 4.734 4.320 0.002 0.000 0.270 168 K C -0.491 176.259 176.600 0.248 0.000 1.098 168 K CA -0.328 56.054 56.287 0.159 0.000 0.943 168 K CB 0.602 33.088 32.500 -0.022 0.000 1.316 168 K HN 0.788 nan 8.250 nan 0.000 0.447 169 E N 3.392 123.710 120.200 0.197 0.000 2.146 169 E HA 0.169 4.521 4.350 0.002 0.000 0.282 169 E C -1.365 175.343 176.600 0.179 0.000 0.989 169 E CA -0.557 55.952 56.400 0.181 0.000 0.799 169 E CB 0.825 30.608 29.700 0.139 0.000 1.088 169 E HN 0.531 nan 8.360 nan 0.000 0.397 170 C N 5.352 124.756 119.300 0.174 0.000 3.276 170 C HA 0.376 4.838 4.460 0.002 0.000 0.226 170 C C 0.793 175.828 174.990 0.074 0.000 1.502 170 C CA 0.007 59.105 59.018 0.133 0.000 1.488 170 C CB -1.399 26.441 27.740 0.166 0.000 2.014 170 C HN 0.919 nan 8.230 nan 0.000 0.492 171 T N -1.190 113.405 114.554 0.068 0.000 1.944 171 T HA 0.512 4.863 4.350 0.002 0.000 0.177 171 T C 0.490 175.213 174.700 0.038 0.000 0.694 171 T CA 0.319 62.445 62.100 0.042 0.000 1.337 171 T CB -0.018 68.873 68.868 0.039 0.000 3.196 171 T HN 0.495 nan 8.240 nan 0.000 0.405 172 S N -0.071 115.651 115.700 0.038 0.000 2.689 172 S HA 0.601 5.072 4.470 0.002 0.000 0.306 172 S C 0.918 175.545 174.600 0.044 0.000 1.104 172 S CA -0.952 57.266 58.200 0.031 0.000 0.973 172 S CB 1.056 64.268 63.200 0.019 0.000 1.121 172 S HN 0.475 nan 8.310 nan 0.000 0.523 173 L N 0.799 122.041 121.223 0.032 0.000 2.291 173 L HA 0.065 4.406 4.340 0.002 0.000 0.214 173 L C 2.855 179.755 176.870 0.051 0.000 1.120 173 L CA 1.138 56.003 54.840 0.042 0.000 0.799 173 L CB -0.828 41.240 42.059 0.016 0.000 0.925 173 L HN 0.943 nan 8.230 nan 0.000 0.446 174 A N 0.370 123.218 122.820 0.046 0.000 1.902 174 A HA -0.207 4.115 4.320 0.002 0.000 0.217 174 A C 2.064 179.709 177.584 0.102 0.000 1.181 174 A CA 1.854 53.930 52.037 0.065 0.000 0.623 174 A CB -0.434 18.594 19.000 0.048 0.000 0.818 174 A HN 0.402 nan 8.150 nan 0.000 0.443 175 N N -0.691 118.060 118.700 0.085 0.000 2.106 175 N HA -0.113 4.629 4.740 0.002 0.000 0.188 175 N C 1.745 177.347 175.510 0.153 0.000 1.029 175 N CA 1.669 54.781 53.050 0.104 0.000 0.848 175 N CB -0.496 38.029 38.487 0.062 0.000 1.007 175 N HN 0.621 nan 8.380 nan 0.000 0.423 176 M N 0.636 120.307 119.600 0.119 0.000 2.149 176 M HA -0.106 4.375 4.480 0.002 0.000 0.261 176 M C 1.824 178.190 176.300 0.110 0.000 1.064 176 M CA 1.420 56.790 55.300 0.117 0.000 1.102 176 M CB 0.003 32.659 32.600 0.093 0.000 1.369 176 M HN 0.158 nan 8.290 nan 0.000 0.408 177 A N -0.468 122.413 122.820 0.101 0.000 1.908 177 A HA -0.257 4.065 4.320 0.002 0.000 0.218 177 A C 1.963 179.596 177.584 0.082 0.000 1.181 177 A CA 1.805 53.884 52.037 0.070 0.000 0.627 177 A CB -1.306 17.733 19.000 0.066 0.000 0.818 177 A HN 0.751 nan 8.150 nan 0.000 0.445 178 Y N -0.175 120.160 120.300 0.059 0.000 2.163 178 Y HA -0.146 4.405 4.550 0.002 0.000 0.288 178 Y C 2.032 178.012 175.900 0.133 0.000 1.136 178 Y CA 1.432 59.605 58.100 0.121 0.000 1.147 178 Y CB -0.129 38.407 38.460 0.128 0.000 0.987 178 Y HN 0.202 nan 8.280 nan 0.000 0.509 179 L N 0.565 121.994 121.223 0.344 0.000 1.990 179 L HA -0.286 4.055 4.340 0.002 0.000 0.213 179 L C 2.377 179.322 176.870 0.126 0.000 1.072 179 L CA 1.787 56.782 54.840 0.258 0.000 0.755 179 L CB -1.379 40.829 42.059 0.248 0.000 0.889 179 L HN 0.357 nan 8.230 nan 0.000 0.432 180 I N -1.031 119.578 120.570 0.065 0.000 2.454 180 I HA -0.223 3.948 4.170 0.002 0.000 0.254 180 I C 2.402 178.459 176.117 -0.101 0.000 1.156 180 I CA 0.765 62.064 61.300 -0.001 0.000 1.433 180 I CB -0.125 37.865 38.000 -0.016 0.000 1.082 180 I HN 0.318 nan 8.210 nan 0.000 0.432 181 E N 0.225 120.291 120.200 -0.222 0.000 2.122 181 E HA -0.089 4.262 4.350 0.002 0.000 0.190 181 E C 0.861 177.078 176.600 -0.639 0.000 0.977 181 E CA 1.161 57.271 56.400 -0.484 0.000 0.820 181 E CB 0.068 29.341 29.700 -0.712 0.000 0.770 181 E HN 0.609 nan 8.360 nan 0.000 0.462 182 H N 0.088 119.024 119.070 -0.222 0.000 2.472 182 H HA 0.143 4.700 4.556 0.002 0.000 0.287 182 H C -0.204 175.060 175.328 -0.106 0.000 1.112 182 H CA -0.319 55.616 56.048 -0.189 0.000 1.021 182 H CB 0.147 29.738 29.762 -0.285 0.000 1.635 182 H HN -0.052 nan 8.280 nan 0.000 0.559 183 K N 0.818 121.206 120.400 -0.019 0.000 2.295 183 K HA 0.292 4.614 4.320 0.002 0.000 0.270 183 K C -2.598 173.972 176.600 -0.051 0.000 1.011 183 K CA -1.606 54.677 56.287 -0.008 0.000 0.953 183 K CB 0.629 33.205 32.500 0.127 0.000 0.956 183 K HN -0.051 nan 8.250 nan 0.000 0.477 184 P HA 0.181 nan 4.420 nan 0.000 0.293 184 P C -0.163 177.106 177.300 -0.052 0.000 1.304 184 P CA -0.588 62.450 63.100 -0.103 0.000 0.767 184 P CB 0.652 32.245 31.700 -0.179 0.000 1.247 185 E N -0.254 119.894 120.200 -0.087 0.000 2.006 185 E HA -0.104 4.248 4.350 0.002 0.000 0.192 185 E C 0.402 176.810 176.600 -0.320 0.000 0.993 185 E CA 1.283 57.600 56.400 -0.137 0.000 0.808 185 E CB -0.330 29.301 29.700 -0.116 0.000 0.764 185 E HN 0.441 nan 8.360 nan 0.000 0.449 186 E N 0.303 120.281 120.200 -0.370 0.000 2.122 186 E HA 0.168 4.519 4.350 0.002 0.000 0.288 186 E C -1.014 175.402 176.600 -0.307 0.000 1.260 186 E CA -0.094 55.843 56.400 -0.773 0.000 1.344 186 E CB -0.280 29.169 29.700 -0.418 0.000 1.337 186 E HN 0.059 nan 8.360 nan 0.000 0.484 187 F N 1.763 121.478 119.950 -0.392 0.000 2.730 187 F HA 0.210 4.738 4.527 0.002 0.000 0.335 187 F C -1.416 174.350 175.800 -0.057 0.000 1.212 187 F CA -1.065 56.860 58.000 -0.126 0.000 1.016 187 F CB 0.913 39.853 39.000 -0.099 0.000 1.290 187 F HN -0.055 nan 8.300 nan 0.000 0.495 188 L N 6.309 127.267 121.223 -0.441 0.000 2.326 188 L HA 0.437 4.779 4.340 0.002 0.000 0.278 188 L C -0.437 175.968 176.870 -0.776 0.000 1.092 188 L CA -0.496 54.021 54.840 -0.538 0.000 0.810 188 L CB 1.064 42.735 42.059 -0.647 0.000 1.153 188 L HN 0.449 nan 8.230 nan 0.000 0.439 189 I N 4.171 124.418 120.570 -0.539 0.000 2.355 189 I HA 0.351 4.523 4.170 0.002 0.000 0.288 189 I C -0.753 175.165 176.117 -0.332 0.000 0.999 189 I CA -0.168 60.921 61.300 -0.351 0.000 1.163 189 I CB 1.015 38.962 38.000 -0.088 0.000 1.316 189 I HN 0.281 nan 8.210 nan 0.000 0.454 190 Y N 3.320 123.596 120.300 -0.040 0.000 2.509 190 Y HA 0.598 5.150 4.550 0.002 0.000 0.341 190 Y C 0.633 176.554 175.900 0.035 0.000 1.038 190 Y CA -1.222 56.876 58.100 -0.002 0.000 1.089 190 Y CB 1.575 40.028 38.460 -0.012 0.000 1.241 190 Y HN 0.427 nan 8.280 nan 0.000 0.468 191 T N -0.197 114.506 114.554 0.249 0.000 2.882 191 T HA 0.389 4.740 4.350 0.002 0.000 0.287 191 T C 1.014 175.818 174.700 0.173 0.000 1.014 191 T CA -0.115 62.102 62.100 0.194 0.000 1.049 191 T CB 1.124 70.110 68.868 0.197 0.000 1.001 191 T HN 0.917 nan 8.240 nan 0.000 0.525 192 G N -0.090 108.808 108.800 0.163 0.000 3.192 192 G HA2 0.154 4.116 3.960 0.002 0.000 0.239 192 G HA3 0.154 4.116 3.960 0.002 0.000 0.239 192 G C 0.220 175.210 174.900 0.149 0.000 1.084 192 G CA -0.166 45.016 45.100 0.137 0.000 0.784 192 G HN 0.501 nan 8.290 nan 0.000 0.540 193 E N 1.102 121.396 120.200 0.157 0.000 2.113 193 E HA 0.208 4.559 4.350 0.002 0.000 0.273 193 E C -0.004 176.727 176.600 0.218 0.000 0.924 193 E CA -0.481 56.005 56.400 0.143 0.000 0.764 193 E CB 1.460 31.231 29.700 0.118 0.000 1.104 193 E HN 0.032 nan 8.360 nan 0.000 0.406 194 D N 2.510 123.062 120.400 0.253 0.000 2.183 194 D HA -0.085 4.556 4.640 0.002 0.000 0.203 194 D C 1.541 178.068 176.300 0.378 0.000 0.969 194 D CA 0.919 55.137 54.000 0.364 0.000 0.842 194 D CB 0.188 41.227 40.800 0.398 0.000 0.957 194 D HN 0.660 nan 8.370 nan 0.000 0.484 195 G N 0.430 109.356 108.800 0.209 0.000 2.498 195 G HA2 -0.201 3.760 3.960 0.002 0.000 0.219 195 G HA3 -0.201 3.760 3.960 0.002 0.000 0.219 195 G C 1.163 176.239 174.900 0.294 0.000 1.119 195 G CA 0.558 45.764 45.100 0.176 0.000 0.766 195 G HN 0.114 nan 8.290 nan 0.000 0.552 196 D N -0.507 120.075 120.400 0.304 0.000 2.417 196 D HA 0.285 4.926 4.640 0.002 0.000 0.207 196 D C 2.528 179.044 176.300 0.359 0.000 1.075 196 D CA 0.536 54.747 54.000 0.351 0.000 0.851 196 D CB 0.194 41.135 40.800 0.236 0.000 0.976 196 D HN 0.184 nan 8.370 nan 0.000 0.505 197 A N 0.548 123.591 122.820 0.372 0.000 1.927 197 A HA -0.238 4.083 4.320 0.002 0.000 0.220 197 A C 2.008 179.773 177.584 0.301 0.000 1.185 197 A CA 1.219 53.481 52.037 0.376 0.000 0.639 197 A CB -1.049 18.271 19.000 0.533 0.000 0.820 197 A HN 0.351 nan 8.150 nan 0.000 0.451 198 F N 0.226 120.272 119.950 0.159 0.000 2.171 198 F HA -0.197 4.331 4.527 0.002 0.000 0.300 198 F C 2.120 177.844 175.800 -0.126 0.000 1.090 198 F CA 2.354 60.343 58.000 -0.018 0.000 1.293 198 F CB -0.363 38.566 39.000 -0.118 0.000 1.013 198 F HN 0.421 nan 8.300 nan 0.000 0.486 199 H N -0.703 118.414 119.070 0.078 0.000 2.415 199 H HA 0.199 4.756 4.556 0.002 0.000 0.297 199 H C 2.334 177.614 175.328 -0.080 0.000 1.048 199 H CA 0.913 56.927 56.048 -0.057 0.000 1.365 199 H CB -0.342 29.487 29.762 0.111 0.000 1.421 199 H HN 0.319 nan 8.280 nan 0.000 0.533 200 A N 0.934 123.820 122.820 0.111 0.000 1.902 200 A HA -0.167 4.154 4.320 0.002 0.000 0.217 200 A C 2.073 179.620 177.584 -0.061 0.000 1.181 200 A CA 1.433 53.502 52.037 0.052 0.000 0.623 200 A CB -0.285 18.776 19.000 0.102 0.000 0.818 200 A HN 0.184 nan 8.150 nan 0.000 0.443 201 M N 1.202 120.705 119.600 -0.161 0.000 2.064 201 M HA -0.120 4.362 4.480 0.002 0.000 0.260 201 M C 1.640 177.785 176.300 -0.259 0.000 1.073 201 M CA 1.727 56.850 55.300 -0.295 0.000 1.124 201 M CB -1.726 30.552 32.600 -0.537 0.000 1.326 201 M HN 0.722 nan 8.290 nan 0.000 0.410 202 N N 0.053 118.569 118.700 -0.306 0.000 2.571 202 N HA -0.105 4.637 4.740 0.002 0.000 0.189 202 N C 1.491 176.904 175.510 -0.162 0.000 1.154 202 N CA 0.385 53.282 53.050 -0.254 0.000 0.907 202 N CB -0.119 38.172 38.487 -0.327 0.000 0.977 202 N HN 0.195 nan 8.380 nan 0.000 0.449 203 L N 0.616 121.764 121.223 -0.126 0.000 2.341 203 L HA 0.181 4.523 4.340 0.002 0.000 0.214 203 L C 1.283 178.111 176.870 -0.070 0.000 1.115 203 L CA 1.195 55.995 54.840 -0.068 0.000 0.820 203 L CB -0.501 41.544 42.059 -0.023 0.000 0.944 203 L HN 0.448 nan 8.230 nan 0.000 0.452 204 G N -1.965 106.780 108.800 -0.092 0.000 2.151 204 G HA2 -0.068 3.893 3.960 0.002 0.000 0.140 204 G HA3 -0.068 3.893 3.960 0.002 0.000 0.140 204 G C 0.412 175.265 174.900 -0.078 0.000 1.020 204 G CA -0.079 44.970 45.100 -0.085 0.000 0.688 204 G HN 0.674 nan 8.290 nan 0.000 0.500 205 A N 0.139 122.910 122.820 -0.081 0.000 2.445 205 A HA 0.556 4.878 4.320 0.002 0.000 0.242 205 A C 1.224 178.757 177.584 -0.085 0.000 1.075 205 A CA 0.729 52.726 52.037 -0.066 0.000 0.777 205 A CB 0.365 19.352 19.000 -0.022 0.000 1.013 205 A HN 0.171 nan 8.150 nan 0.000 0.493 206 D N 0.759 121.104 120.400 -0.092 0.000 2.149 206 D HA 0.194 4.835 4.640 0.002 0.000 0.201 206 D C 0.928 177.303 176.300 0.125 0.000 0.972 206 D CA 1.961 55.925 54.000 -0.060 0.000 0.835 206 D CB 0.250 40.912 40.800 -0.230 0.000 0.966 206 D HN 0.816 nan 8.370 nan 0.000 0.476 207 G N -0.528 108.475 108.800 0.339 0.000 2.368 207 G HA2 0.321 4.282 3.960 0.002 0.000 0.293 207 G HA3 0.321 4.282 3.960 0.002 0.000 0.293 207 G C -1.878 173.269 174.900 0.411 0.000 1.467 207 G CA -0.529 44.806 45.100 0.392 0.000 0.804 207 G HN 0.043 nan 8.290 nan 0.000 0.535 208 V N 0.529 120.637 119.914 0.325 0.000 2.481 208 V HA 0.709 4.830 4.120 0.002 0.000 0.286 208 V C -0.131 175.969 176.094 0.011 0.000 1.042 208 V CA -0.902 61.529 62.300 0.220 0.000 0.928 208 V CB 1.090 33.104 31.823 0.320 0.000 0.986 208 V HN 0.570 nan 8.190 nan 0.000 0.462 209 I N 6.258 126.796 120.570 -0.054 0.000 2.301 209 I HA 0.346 4.518 4.170 0.002 0.000 0.292 209 I C 0.317 176.431 176.117 -0.005 0.000 1.046 209 I CA 0.538 61.767 61.300 -0.118 0.000 1.282 209 I CB 1.385 39.269 38.000 -0.195 0.000 1.409 209 I HN 0.621 nan 8.210 nan 0.000 0.484 210 S N 4.266 119.968 115.700 0.005 0.000 2.503 210 S HA 0.509 4.981 4.470 0.002 0.000 0.301 210 S C 0.638 175.294 174.600 0.093 0.000 1.087 210 S CA -0.669 57.575 58.200 0.072 0.000 1.042 210 S CB 1.815 65.040 63.200 0.043 0.000 1.043 210 S HN 0.360 nan 8.310 nan 0.000 0.489 211 V N 3.741 123.768 119.914 0.188 0.000 2.795 211 V HA 0.198 4.320 4.120 0.002 0.000 0.243 211 V C 2.272 178.509 176.094 0.238 0.000 1.069 211 V CA 1.244 63.696 62.300 0.252 0.000 1.089 211 V CB -0.548 31.392 31.823 0.195 0.000 0.756 211 V HN 0.904 nan 8.190 nan 0.000 0.471 212 A N 0.964 123.900 122.820 0.192 0.000 2.167 212 A HA -0.051 4.271 4.320 0.002 0.000 0.214 212 A C 2.325 180.011 177.584 0.170 0.000 1.151 212 A CA 1.240 53.396 52.037 0.199 0.000 0.735 212 A CB -0.460 18.733 19.000 0.322 0.000 0.802 212 A HN 0.624 nan 8.150 nan 0.000 0.467 213 S N -0.612 115.139 115.700 0.084 0.000 2.442 213 S HA -0.197 4.274 4.470 0.002 0.000 0.236 213 S C 1.702 176.293 174.600 -0.015 0.000 1.007 213 S CA 1.074 59.266 58.200 -0.013 0.000 0.965 213 S CB -0.805 62.343 63.200 -0.086 0.000 0.773 213 S HN 0.693 nan 8.310 nan 0.000 0.504 214 H N 2.413 121.517 119.070 0.056 0.000 2.321 214 H HA -0.035 4.522 4.556 0.002 0.000 0.300 214 H C 2.054 177.426 175.328 0.072 0.000 1.087 214 H CA 2.085 58.165 56.048 0.054 0.000 1.319 214 H CB -0.344 29.427 29.762 0.015 0.000 1.379 214 H HN 0.730 nan 8.280 nan 0.000 0.501 215 T N -2.682 111.987 114.554 0.193 0.000 3.040 215 T HA 0.165 4.517 4.350 0.002 0.000 0.266 215 T C 0.742 175.516 174.700 0.123 0.000 1.005 215 T CA -0.348 61.840 62.100 0.146 0.000 0.906 215 T CB 0.373 69.301 68.868 0.098 0.000 1.082 215 T HN 0.196 nan 8.240 nan 0.000 0.531 216 N N 0.461 119.228 118.700 0.112 0.000 2.471 216 N HA 0.175 4.916 4.740 0.002 0.000 0.270 216 N C 1.357 176.876 175.510 0.015 0.000 1.490 216 N CA 0.084 53.191 53.050 0.095 0.000 0.850 216 N CB 1.015 39.629 38.487 0.211 0.000 1.411 216 N HN 0.401 nan 8.380 nan 0.000 0.488 217 G N 0.784 109.590 108.800 0.011 0.000 2.432 217 G HA2 -0.212 3.750 3.960 0.002 0.000 0.219 217 G HA3 -0.212 3.750 3.960 0.002 0.000 0.219 217 G C 1.112 176.010 174.900 -0.004 0.000 1.135 217 G CA 0.879 45.979 45.100 0.000 0.000 0.767 217 G HN 0.154 nan 8.290 nan 0.000 0.550 218 D N 0.886 121.311 120.400 0.042 0.000 2.091 218 D HA -0.054 4.588 4.640 0.002 0.000 0.199 218 D C 2.644 178.905 176.300 -0.064 0.000 0.980 218 D CA 1.410 55.424 54.000 0.022 0.000 0.831 218 D CB -0.375 40.494 40.800 0.115 0.000 0.987 218 D HN 0.669 nan 8.370 nan 0.000 0.460 219 E N 0.480 120.633 120.200 -0.078 0.000 2.072 219 E HA -0.119 4.232 4.350 0.002 0.000 0.190 219 E C 2.144 178.570 176.600 -0.291 0.000 0.982 219 E CA 0.611 56.929 56.400 -0.138 0.000 0.803 219 E CB -0.382 29.264 29.700 -0.090 0.000 0.755 219 E HN 0.167 nan 8.360 nan 0.000 0.453 220 M N 0.866 120.215 119.600 -0.418 0.000 2.110 220 M HA -0.247 4.235 4.480 0.002 0.000 0.257 220 M C 2.568 178.521 176.300 -0.579 0.000 1.071 220 M CA 2.367 57.288 55.300 -0.631 0.000 1.096 220 M CB -0.641 31.600 32.600 -0.597 0.000 1.300 220 M HN 0.301 nan 8.290 nan 0.000 0.411 221 H N -0.041 118.716 119.070 -0.521 0.000 2.319 221 H HA -0.202 4.355 4.556 0.002 0.000 0.297 221 H C 1.894 177.052 175.328 -0.283 0.000 1.097 221 H CA 2.406 58.184 56.048 -0.451 0.000 1.285 221 H CB -0.143 29.224 29.762 -0.659 0.000 1.368 221 H HN 0.439 nan 8.280 nan 0.000 0.495 222 E N -0.451 119.570 120.200 -0.298 0.000 2.118 222 E HA -0.227 4.125 4.350 0.002 0.000 0.195 222 E C 2.308 178.807 176.600 -0.168 0.000 0.992 222 E CA 1.307 57.570 56.400 -0.229 0.000 0.804 222 E CB -0.141 29.494 29.700 -0.108 0.000 0.741 222 E HN 0.632 nan 8.360 nan 0.000 0.458 223 M N -0.437 119.079 119.600 -0.140 0.000 2.200 223 M HA -0.121 4.360 4.480 0.002 0.000 0.265 223 M C 1.323 177.717 176.300 0.157 0.000 1.066 223 M CA 1.219 56.516 55.300 -0.005 0.000 1.127 223 M CB 0.024 32.601 32.600 -0.039 0.000 1.379 223 M HN 0.076 nan 8.290 nan 0.000 0.420 224 F N 0.565 120.420 119.950 -0.158 0.000 2.234 224 F HA -0.082 4.447 4.527 0.002 0.000 0.299 224 F C 2.511 178.207 175.800 -0.172 0.000 1.087 224 F CA 1.270 59.187 58.000 -0.139 0.000 1.340 224 F CB -1.383 37.533 39.000 -0.140 0.000 1.031 224 F HN 0.180 nan 8.300 nan 0.000 0.500 225 T N -0.103 114.406 114.554 -0.075 0.000 2.770 225 T HA -0.067 4.284 4.350 0.002 0.000 0.263 225 T C 2.289 176.950 174.700 -0.065 0.000 1.039 225 T CA 1.163 63.178 62.100 -0.141 0.000 1.142 225 T CB -0.511 68.194 68.868 -0.272 0.000 0.868 225 T HN 0.208 nan 8.240 nan 0.000 0.435 226 A N 1.876 124.672 122.820 -0.040 0.000 1.842 226 A HA -0.147 4.175 4.320 0.002 0.000 0.217 226 A C 2.178 179.762 177.584 -0.000 0.000 1.206 226 A CA 1.937 53.971 52.037 -0.005 0.000 0.630 226 A CB -1.144 17.871 19.000 0.024 0.000 0.839 226 A HN 0.540 nan 8.150 nan 0.000 0.447 227 I N -0.129 120.447 120.570 0.011 0.000 2.147 227 I HA -0.405 3.766 4.170 0.002 0.000 0.245 227 I C 2.857 178.935 176.117 -0.064 0.000 1.059 227 I CA 1.659 62.933 61.300 -0.044 0.000 1.320 227 I CB -0.532 37.401 38.000 -0.112 0.000 1.021 227 I HN 0.403 nan 8.210 nan 0.000 0.415 228 A N 0.189 122.973 122.820 -0.060 0.000 1.969 228 A HA -0.151 4.171 4.320 0.002 0.000 0.218 228 A C 1.974 179.534 177.584 -0.039 0.000 1.169 228 A CA 1.377 53.380 52.037 -0.057 0.000 0.635 228 A CB -0.439 18.531 19.000 -0.050 0.000 0.810 228 A HN 0.526 nan 8.150 nan 0.000 0.445 229 E N 0.156 120.337 120.200 -0.031 0.000 2.419 229 E HA 0.219 4.571 4.350 0.002 0.000 0.190 229 E C -0.186 176.404 176.600 -0.016 0.000 1.040 229 E CA 0.153 56.540 56.400 -0.021 0.000 0.900 229 E CB 0.054 29.744 29.700 -0.017 0.000 1.054 229 E HN 0.344 nan 8.360 nan 0.000 0.462 230 S N 1.789 117.477 115.700 -0.021 0.000 3.631 230 S HA -0.173 4.298 4.470 0.002 0.000 0.366 230 S C 0.008 174.607 174.600 -0.002 0.000 0.993 230 S CA 0.997 59.188 58.200 -0.015 0.000 1.167 230 S CB -0.997 62.193 63.200 -0.017 0.000 0.909 230 S HN 0.452 nan 8.310 nan 0.000 0.478 231 D N 0.397 120.800 120.400 0.005 0.000 3.123 231 D HA 0.298 4.940 4.640 0.002 0.000 0.305 231 D C 1.347 177.669 176.300 0.037 0.000 1.373 231 D CA -0.578 53.431 54.000 0.016 0.000 0.889 231 D CB -0.146 40.660 40.800 0.010 0.000 1.070 231 D HN 0.140 nan 8.370 nan 0.000 0.494 232 M N 0.235 119.862 119.600 0.045 0.000 2.192 232 M HA -0.225 4.257 4.480 0.002 0.000 0.256 232 M C 1.592 177.954 176.300 0.103 0.000 1.076 232 M CA 1.346 56.701 55.300 0.092 0.000 1.075 232 M CB -0.655 31.992 32.600 0.079 0.000 1.368 232 M HN 0.199 nan 8.290 nan 0.000 0.406 233 K N 0.097 120.533 120.400 0.060 0.000 2.044 233 K HA -0.204 4.118 4.320 0.002 0.000 0.210 233 K C 2.167 178.786 176.600 0.032 0.000 1.049 233 K CA 1.604 57.917 56.287 0.042 0.000 0.927 233 K CB -0.328 32.188 32.500 0.027 0.000 0.713 233 K HN 0.341 nan 8.250 nan 0.000 0.443 234 K N 0.798 121.217 120.400 0.030 0.000 2.062 234 K HA -0.045 4.276 4.320 0.002 0.000 0.205 234 K C 2.272 178.884 176.600 0.020 0.000 1.051 234 K CA 1.010 57.306 56.287 0.016 0.000 0.941 234 K CB -0.098 32.409 32.500 0.010 0.000 0.719 234 K HN 0.144 nan 8.250 nan 0.000 0.440 235 A N 1.475 124.338 122.820 0.072 0.000 1.873 235 A HA -0.189 4.132 4.320 0.002 0.000 0.218 235 A C 2.375 179.977 177.584 0.030 0.000 1.193 235 A CA 2.268 54.392 52.037 0.146 0.000 0.629 235 A CB -0.972 18.206 19.000 0.297 0.000 0.826 235 A HN 0.502 nan 8.150 nan 0.000 0.447 236 A N -0.362 122.452 122.820 -0.010 0.000 1.902 236 A HA 0.158 4.479 4.320 0.002 0.000 0.217 236 A C 2.545 179.952 177.584 -0.295 0.000 1.181 236 A CA 2.252 54.033 52.037 -0.427 0.000 0.623 236 A CB -1.142 17.782 19.000 -0.126 0.000 0.818 236 A HN 1.186 nan 8.150 nan 0.000 0.443 237 A N -0.053 122.696 122.820 -0.119 0.000 1.917 237 A HA -0.161 4.161 4.320 0.002 0.000 0.219 237 A C 2.131 179.673 177.584 -0.070 0.000 1.182 237 A CA 1.763 53.756 52.037 -0.074 0.000 0.633 237 A CB -0.654 18.328 19.000 -0.030 0.000 0.819 237 A HN 0.516 nan 8.150 nan 0.000 0.448 238 I N -0.916 119.611 120.570 -0.071 0.000 2.202 238 I HA -0.263 3.909 4.170 0.002 0.000 0.242 238 I C 2.729 178.831 176.117 -0.026 0.000 1.091 238 I CA 1.692 62.965 61.300 -0.046 0.000 1.368 238 I CB -0.302 37.657 38.000 -0.069 0.000 1.058 238 I HN 0.453 nan 8.210 nan 0.000 0.410 239 Q N 1.508 121.221 119.800 -0.145 0.000 2.096 239 Q HA -0.223 4.119 4.340 0.002 0.000 0.204 239 Q C 2.207 178.171 176.000 -0.060 0.000 0.982 239 Q CA 1.838 57.551 55.803 -0.151 0.000 0.850 239 Q CB -0.223 28.052 28.738 -0.772 0.000 0.901 239 Q HN 0.323 nan 8.270 nan 0.000 0.422 240 R N -0.230 120.188 120.500 -0.136 0.000 2.096 240 R HA -0.062 4.280 4.340 0.002 0.000 0.235 240 R C 2.128 178.430 176.300 0.003 0.000 1.127 240 R CA 1.609 57.670 56.100 -0.065 0.000 0.968 240 R CB -0.110 30.146 30.300 -0.073 0.000 0.861 240 R HN 0.238 nan 8.270 nan 0.000 0.440 241 K N -0.619 119.799 120.400 0.030 0.000 2.400 241 K HA -0.029 4.293 4.320 0.002 0.000 0.194 241 K C 1.434 178.104 176.600 0.117 0.000 1.033 241 K CA 0.350 56.671 56.287 0.056 0.000 1.021 241 K CB 0.107 32.636 32.500 0.048 0.000 0.808 241 K HN 0.054 nan 8.250 nan 0.000 0.505 242 F N 1.612 121.546 119.950 -0.027 0.000 2.219 242 F HA 0.053 4.581 4.527 0.002 0.000 0.294 242 F C 1.610 177.423 175.800 0.021 0.000 1.086 242 F CA 0.540 58.538 58.000 -0.004 0.000 1.330 242 F CB -0.111 38.884 39.000 -0.008 0.000 1.047 242 F HN -0.177 nan 8.300 nan 0.000 0.495 243 I N 1.418 121.924 120.570 -0.106 0.000 2.113 243 I HA -0.312 3.860 4.170 0.002 0.000 0.242 243 I C -0.580 175.433 176.117 -0.173 0.000 1.057 243 I CA 1.810 63.011 61.300 -0.166 0.000 1.314 243 I CB -2.112 35.873 38.000 -0.024 0.000 1.022 243 I HN 0.125 nan 8.210 nan 0.000 0.408 244 P HA -0.135 nan 4.420 nan 0.000 0.225 244 P C 1.139 178.384 177.300 -0.092 0.000 1.148 244 P CA 1.421 64.482 63.100 -0.066 0.000 0.779 244 P CB -0.022 31.660 31.700 -0.029 0.000 0.780 245 K N -1.142 119.162 120.400 -0.160 0.000 2.211 245 K HA 0.034 4.355 4.320 0.002 0.000 0.201 245 K C 1.852 178.317 176.600 -0.225 0.000 1.052 245 K CA 0.578 56.772 56.287 -0.155 0.000 0.973 245 K CB -0.519 31.928 32.500 -0.089 0.000 0.766 245 K HN -0.042 nan 8.250 nan 0.000 0.466 246 V N 2.346 122.019 119.914 -0.401 0.000 2.261 246 V HA -0.294 3.828 4.120 0.002 0.000 0.246 246 V C 1.730 177.850 176.094 0.044 0.000 1.047 246 V CA 1.918 64.081 62.300 -0.228 0.000 1.015 246 V CB -0.732 30.901 31.823 -0.316 0.000 0.642 246 V HN 0.364 nan 8.190 nan 0.000 0.446 247 N N 0.292 118.991 118.700 -0.003 0.000 2.036 247 N HA -0.254 4.487 4.740 0.002 0.000 0.195 247 N C 1.976 177.517 175.510 0.053 0.000 1.037 247 N CA 1.394 54.478 53.050 0.056 0.000 0.855 247 N CB -0.335 38.156 38.487 0.007 0.000 1.033 247 N HN 0.502 nan 8.380 nan 0.000 0.423 248 A N 1.940 124.751 122.820 -0.016 0.000 1.859 248 A HA -0.191 4.130 4.320 0.002 0.000 0.218 248 A C 1.968 179.510 177.584 -0.071 0.000 1.209 248 A CA 1.358 53.370 52.037 -0.040 0.000 0.639 248 A CB -1.012 17.948 19.000 -0.066 0.000 0.835 248 A HN 0.180 nan 8.150 nan 0.000 0.450 249 L N -1.905 119.231 121.223 -0.146 0.000 2.211 249 L HA -0.184 4.158 4.340 0.002 0.000 0.216 249 L C 1.413 177.984 176.870 -0.498 0.000 1.092 249 L CA 1.743 56.377 54.840 -0.343 0.000 0.767 249 L CB -1.500 40.277 42.059 -0.469 0.000 0.894 249 L HN 0.487 nan 8.230 nan 0.000 0.437 250 F N -2.104 117.835 119.950 -0.017 0.000 2.698 250 F HA 0.188 4.716 4.527 0.002 0.000 0.304 250 F C 2.041 177.843 175.800 0.003 0.000 1.108 250 F CA -0.130 57.866 58.000 -0.006 0.000 1.263 250 F CB -0.358 38.634 39.000 -0.013 0.000 1.013 250 F HN -0.159 nan 8.300 nan 0.000 0.532 251 S N -0.355 115.416 115.700 0.119 0.000 2.387 251 S HA -0.201 4.270 4.470 0.002 0.000 0.230 251 S C 0.152 174.856 174.600 0.173 0.000 1.035 251 S CA 1.393 59.659 58.200 0.110 0.000 1.014 251 S CB -0.211 63.029 63.200 0.067 0.000 0.836 251 S HN 0.373 nan 8.310 nan 0.000 0.466 252 Y N 0.636 120.937 120.300 0.002 0.000 2.570 252 Y HA 0.441 4.992 4.550 0.002 0.000 0.345 252 Y C -2.806 173.108 175.900 0.024 0.000 1.014 252 Y CA -2.825 55.274 58.100 -0.001 0.000 1.063 252 Y CB 1.051 39.492 38.460 -0.033 0.000 1.272 252 Y HN -0.143 nan 8.280 nan 0.000 0.477 253 P HA 0.021 nan 4.420 nan 0.000 0.265 253 P C -0.577 176.742 177.300 0.033 0.000 1.222 253 P CA 0.350 63.398 63.100 -0.088 0.000 0.767 253 P CB 0.586 32.167 31.700 -0.197 0.000 0.801 254 S N 4.748 120.509 115.700 0.102 0.000 2.561 254 S HA 0.036 4.508 4.470 0.002 0.000 0.294 254 S C -1.567 173.053 174.600 0.034 0.000 1.294 254 S CA -0.631 57.597 58.200 0.047 0.000 1.055 254 S CB -0.298 63.005 63.200 0.172 0.000 0.819 254 S HN 0.300 nan 8.310 nan 0.000 0.503 255 P HA 0.335 nan 4.420 nan 0.000 0.243 255 P C 0.370 177.620 177.300 -0.083 0.000 1.672 255 P CA -0.204 62.846 63.100 -0.083 0.000 1.000 255 P CB 0.003 31.628 31.700 -0.125 0.000 1.562 256 A N 1.504 124.318 122.820 -0.009 0.000 1.902 256 A HA -0.070 4.251 4.320 0.002 0.000 0.217 256 A C -0.300 177.252 177.584 -0.053 0.000 1.181 256 A CA 1.721 53.770 52.037 0.021 0.000 0.623 256 A CB -1.940 17.177 19.000 0.194 0.000 0.818 256 A HN 0.218 nan 8.150 nan 0.000 0.443 257 P HA -0.028 nan 4.420 nan 0.000 0.220 257 P C 1.643 178.842 177.300 -0.169 0.000 1.152 257 P CA 0.707 63.729 63.100 -0.130 0.000 0.812 257 P CB -0.008 31.610 31.700 -0.137 0.000 0.792 258 V N 0.133 119.926 119.914 -0.202 0.000 2.453 258 V HA -0.184 3.937 4.120 0.002 0.000 0.247 258 V C 2.065 178.046 176.094 -0.187 0.000 1.048 258 V CA 1.834 64.011 62.300 -0.205 0.000 1.049 258 V CB -0.705 30.958 31.823 -0.266 0.000 0.672 258 V HN 0.029 nan 8.190 nan 0.000 0.457 259 K N 0.132 120.419 120.400 -0.189 0.000 2.057 259 K HA -0.088 4.233 4.320 0.002 0.000 0.207 259 K C 2.259 178.800 176.600 -0.098 0.000 1.049 259 K CA 1.433 57.626 56.287 -0.156 0.000 0.931 259 K CB -0.439 31.974 32.500 -0.145 0.000 0.714 259 K HN 0.538 nan 8.250 nan 0.000 0.440 260 A N 1.536 124.288 122.820 -0.113 0.000 1.933 260 A HA -0.153 4.168 4.320 0.002 0.000 0.218 260 A C 2.099 179.614 177.584 -0.114 0.000 1.175 260 A CA 1.301 53.260 52.037 -0.130 0.000 0.628 260 A CB -0.567 18.314 19.000 -0.198 0.000 0.814 260 A HN 0.171 nan 8.150 nan 0.000 0.444 261 I N -0.659 119.848 120.570 -0.104 0.000 2.163 261 I HA -0.226 3.945 4.170 0.002 0.000 0.240 261 I C 2.379 178.561 176.117 0.108 0.000 1.081 261 I CA 1.077 62.365 61.300 -0.020 0.000 1.353 261 I CB -0.445 37.528 38.000 -0.047 0.000 1.054 261 I HN 0.258 nan 8.210 nan 0.000 0.407 262 L N 0.769 122.021 121.223 0.047 0.000 2.129 262 L HA -0.257 4.085 4.340 0.002 0.000 0.212 262 L C 2.332 179.288 176.870 0.143 0.000 1.087 262 L CA 1.254 56.163 54.840 0.115 0.000 0.757 262 L CB -0.679 41.385 42.059 0.009 0.000 0.896 262 L HN 0.363 nan 8.230 nan 0.000 0.434 263 N N -0.592 118.152 118.700 0.074 0.000 2.142 263 N HA -0.243 4.498 4.740 0.002 0.000 0.186 263 N C 1.726 177.284 175.510 0.079 0.000 1.023 263 N CA 1.323 54.410 53.050 0.062 0.000 0.852 263 N CB -0.419 38.093 38.487 0.041 0.000 0.998 263 N HN 0.400 nan 8.380 nan 0.000 0.424 264 Y N 0.902 121.196 120.300 -0.011 0.000 2.403 264 Y HA 0.013 4.564 4.550 0.002 0.000 0.291 264 Y C 1.924 177.814 175.900 -0.016 0.000 1.143 264 Y CA 1.231 59.345 58.100 0.023 0.000 1.257 264 Y CB -0.119 38.354 38.460 0.021 0.000 0.984 264 Y HN -0.005 nan 8.280 nan 0.000 0.550 265 M N -0.874 118.669 119.600 -0.095 0.000 2.556 265 M HA 0.188 4.669 4.480 0.002 0.000 0.245 265 M C 1.675 177.688 176.300 -0.479 0.000 1.128 265 M CA 1.061 56.209 55.300 -0.252 0.000 1.069 265 M CB 0.334 32.935 32.600 0.002 0.000 1.469 265 M HN 0.529 nan 8.290 nan 0.000 0.494 266 G N -0.298 108.288 108.800 -0.357 0.000 2.231 266 G HA2 -0.236 3.726 3.960 0.002 0.000 0.206 266 G HA3 -0.236 3.726 3.960 0.002 0.000 0.206 266 G C 0.472 175.171 174.900 -0.336 0.000 0.996 266 G CA -0.384 44.485 45.100 -0.384 0.000 0.645 266 G HN 0.386 nan 8.290 nan 0.000 0.498 267 F N 1.175 121.086 119.950 -0.066 0.000 2.699 267 F HA 0.424 4.953 4.527 0.002 0.000 0.298 267 F C 1.496 177.274 175.800 -0.037 0.000 1.154 267 F CA 0.783 58.754 58.000 -0.048 0.000 1.457 267 F CB 0.044 39.004 39.000 -0.068 0.000 1.106 267 F HN 0.157 nan 8.300 nan 0.000 0.585 268 E N -0.134 120.117 120.200 0.085 0.000 2.252 268 E HA -0.256 4.095 4.350 0.002 0.000 0.218 268 E C 1.247 177.851 176.600 0.007 0.000 1.253 268 E CA 0.413 56.838 56.400 0.042 0.000 0.705 268 E CB -1.268 28.456 29.700 0.041 0.000 1.172 268 E HN 0.394 nan 8.360 nan 0.000 0.369 269 A N 0.187 123.001 122.820 -0.011 0.000 2.019 269 A HA 0.332 4.654 4.320 0.002 0.000 0.219 269 A C 1.632 179.125 177.584 -0.152 0.000 1.164 269 A CA 1.905 53.868 52.037 -0.123 0.000 0.644 269 A CB -0.305 18.607 19.000 -0.148 0.000 0.805 269 A HN 1.538 nan 8.150 nan 0.000 0.449 270 G N -1.848 106.917 108.800 -0.058 0.000 2.587 270 G HA2 -0.022 3.939 3.960 0.002 0.000 0.212 270 G HA3 -0.022 3.939 3.960 0.002 0.000 0.212 270 G C -2.996 171.924 174.900 0.033 0.000 1.327 270 G CA -0.308 44.793 45.100 0.001 0.000 0.898 270 G HN 0.445 nan 8.290 nan 0.000 0.551 271 P HA 0.529 nan 4.420 nan 0.000 0.306 271 P C 0.173 177.586 177.300 0.189 0.000 1.309 271 P CA 0.455 63.612 63.100 0.094 0.000 0.759 271 P CB 0.614 32.355 31.700 0.069 0.000 1.314 272 T N -3.165 111.464 114.554 0.125 0.000 2.940 272 T HA 0.584 4.935 4.350 0.002 0.000 0.288 272 T C -0.028 174.669 174.700 -0.005 0.000 1.033 272 T CA -0.986 61.206 62.100 0.153 0.000 1.033 272 T CB 0.993 69.916 68.868 0.091 0.000 1.079 272 T HN 0.150 nan 8.240 nan 0.000 0.496 273 R N 1.067 121.504 120.500 -0.106 0.000 2.410 273 R HA 0.454 4.796 4.340 0.002 0.000 0.288 273 R C -0.046 176.188 176.300 -0.111 0.000 1.051 273 R CA -0.718 55.239 56.100 -0.239 0.000 1.021 273 R CB 0.641 30.692 30.300 -0.414 0.000 1.032 273 R HN 0.567 nan 8.270 nan 0.000 0.481 274 L N 4.375 125.537 121.223 -0.101 0.000 2.514 274 L HA 0.020 4.362 4.340 0.002 0.000 0.280 274 L C -1.125 175.703 176.870 -0.069 0.000 1.223 274 L CA -0.972 53.829 54.840 -0.066 0.000 0.864 274 L CB 0.265 42.289 42.059 -0.059 0.000 1.118 274 L HN 0.462 nan 8.230 nan 0.000 0.494 275 P HA -0.025 nan 4.420 nan 0.000 0.228 275 P C -0.128 177.153 177.300 -0.033 0.000 1.151 275 P CA 0.839 63.911 63.100 -0.048 0.000 0.770 275 P CB 0.153 31.818 31.700 -0.058 0.000 0.786 276 L N 0.603 121.812 121.223 -0.024 0.000 2.265 276 L HA 0.217 4.559 4.340 0.002 0.000 0.288 276 L C 0.450 177.341 176.870 0.035 0.000 1.058 276 L CA -0.941 53.903 54.840 0.007 0.000 0.809 276 L CB 1.183 43.251 42.059 0.015 0.000 1.179 276 L HN -0.189 nan 8.230 nan 0.000 0.429 277 V N 2.346 122.311 119.914 0.086 0.000 2.617 277 V HA 0.565 4.686 4.120 0.002 0.000 0.298 277 V C -2.301 173.883 176.094 0.149 0.000 1.048 277 V CA -2.025 60.335 62.300 0.100 0.000 0.964 277 V CB 0.931 32.816 31.823 0.104 0.000 1.004 277 V HN 0.530 nan 8.190 nan 0.000 0.466 278 P HA 0.304 nan 4.420 nan 0.000 0.272 278 P C -0.360 176.856 177.300 -0.141 0.000 1.254 278 P CA -0.035 63.068 63.100 0.005 0.000 0.795 278 P CB 0.242 31.926 31.700 -0.026 0.000 1.022 279 A N 1.554 124.226 122.820 -0.247 0.000 2.450 279 A HA 0.409 4.730 4.320 0.002 0.000 0.255 279 A C -2.060 175.238 177.584 -0.478 0.000 1.096 279 A CA -1.045 50.636 52.037 -0.593 0.000 0.778 279 A CB -1.315 17.478 19.000 -0.346 0.000 1.031 279 A HN 0.386 nan 8.150 nan 0.000 0.494 280 P HA 0.076 nan 4.420 nan 0.000 0.269 280 P C 0.708 177.891 177.300 -0.194 0.000 1.217 280 P CA -0.081 62.838 63.100 -0.302 0.000 0.783 280 P CB 0.622 32.163 31.700 -0.266 0.000 0.898 281 E N 1.413 121.551 120.200 -0.103 0.000 2.058 281 E HA -0.249 4.102 4.350 0.002 0.000 0.194 281 E C 1.700 178.281 176.600 -0.032 0.000 0.997 281 E CA 1.598 57.977 56.400 -0.036 0.000 0.801 281 E CB -0.538 29.170 29.700 0.014 0.000 0.746 281 E HN 0.565 nan 8.360 nan 0.000 0.450 282 E N -0.007 120.168 120.200 -0.041 0.000 2.118 282 E HA -0.241 4.110 4.350 0.002 0.000 0.195 282 E C 1.043 177.612 176.600 -0.051 0.000 0.992 282 E CA 1.668 58.050 56.400 -0.030 0.000 0.804 282 E CB -0.080 29.604 29.700 -0.027 0.000 0.741 282 E HN 0.292 nan 8.360 nan 0.000 0.458 283 D N -0.107 120.237 120.400 -0.093 0.000 2.149 283 D HA -0.113 4.529 4.640 0.002 0.000 0.201 283 D C 2.024 178.238 176.300 -0.142 0.000 0.972 283 D CA 0.809 54.745 54.000 -0.107 0.000 0.835 283 D CB -0.089 40.626 40.800 -0.141 0.000 0.966 283 D HN 0.072 nan 8.370 nan 0.000 0.476 284 V N 0.788 120.590 119.914 -0.186 0.000 2.407 284 V HA -0.246 3.875 4.120 0.002 0.000 0.248 284 V C 2.230 178.116 176.094 -0.347 0.000 1.055 284 V CA 1.518 63.631 62.300 -0.311 0.000 1.049 284 V CB -0.422 31.159 31.823 -0.403 0.000 0.662 284 V HN 0.135 nan 8.190 nan 0.000 0.455 285 K N 0.848 121.168 120.400 -0.133 0.000 2.217 285 K HA -0.135 4.187 4.320 0.002 0.000 0.202 285 K C 2.176 178.733 176.600 -0.072 0.000 1.051 285 K CA 1.425 57.709 56.287 -0.005 0.000 0.952 285 K CB -0.274 32.289 32.500 0.105 0.000 0.736 285 K HN 0.388 nan 8.250 nan 0.000 0.453 286 R N 0.081 120.529 120.500 -0.085 0.000 2.066 286 R HA 0.109 4.450 4.340 0.002 0.000 0.224 286 R C 2.120 178.362 176.300 -0.096 0.000 1.122 286 R CA 1.094 57.151 56.100 -0.071 0.000 0.974 286 R CB -0.206 30.064 30.300 -0.051 0.000 0.871 286 R HN 0.215 nan 8.270 nan 0.000 0.435 287 I N 1.113 121.605 120.570 -0.130 0.000 2.142 287 I HA -0.313 3.858 4.170 0.002 0.000 0.240 287 I C 2.345 178.361 176.117 -0.169 0.000 1.078 287 I CA 1.432 62.649 61.300 -0.139 0.000 1.343 287 I CB -0.319 37.587 38.000 -0.157 0.000 1.046 287 I HN 0.217 nan 8.210 nan 0.000 0.405 288 I N 0.660 121.072 120.570 -0.263 0.000 2.194 288 I HA -0.332 3.840 4.170 0.002 0.000 0.246 288 I C 2.613 178.603 176.117 -0.211 0.000 1.093 288 I CA 1.378 62.475 61.300 -0.339 0.000 1.355 288 I CB -0.471 37.138 38.000 -0.653 0.000 1.046 288 I HN 0.202 nan 8.210 nan 0.000 0.413 289 K N 1.047 121.356 120.400 -0.152 0.000 2.057 289 K HA -0.118 4.203 4.320 0.002 0.000 0.207 289 K C 1.825 178.398 176.600 -0.045 0.000 1.049 289 K CA 1.513 57.755 56.287 -0.075 0.000 0.931 289 K CB -0.405 32.065 32.500 -0.050 0.000 0.714 289 K HN 0.151 nan 8.250 nan 0.000 0.440 290 V N -0.572 119.311 119.914 -0.052 0.000 2.407 290 V HA -0.112 4.010 4.120 0.002 0.000 0.245 290 V C 2.183 178.265 176.094 -0.020 0.000 1.041 290 V CA 1.297 63.578 62.300 -0.032 0.000 1.040 290 V CB -0.008 31.792 31.823 -0.039 0.000 0.671 290 V HN 0.061 nan 8.190 nan 0.000 0.455 291 V N 0.074 119.968 119.914 -0.034 0.000 2.379 291 V HA -0.027 4.095 4.120 0.002 0.000 0.243 291 V C 1.244 177.356 176.094 0.030 0.000 1.035 291 V CA 1.543 63.838 62.300 -0.008 0.000 1.035 291 V CB 0.294 32.097 31.823 -0.035 0.000 0.673 291 V HN 0.477 nan 8.190 nan 0.000 0.457 292 V N -2.397 117.527 119.914 0.017 0.000 3.770 292 V HA 0.699 4.820 4.120 0.002 0.000 0.288 292 V C -1.059 175.066 176.094 0.052 0.000 1.291 292 V CA -0.599 61.738 62.300 0.061 0.000 0.948 292 V CB 1.671 33.562 31.823 0.113 0.000 1.269 292 V HN 0.209 nan 8.190 nan 0.000 0.469 293 D N -1.092 119.362 120.400 0.091 0.000 2.337 293 D HA 0.625 5.267 4.640 0.002 0.000 0.238 293 D C 0.110 176.490 176.300 0.133 0.000 1.331 293 D CA 0.791 54.838 54.000 0.079 0.000 0.967 293 D CB 0.762 41.601 40.800 0.065 0.000 1.382 293 D HN 1.301 nan 8.370 nan 0.000 0.549 294 G N 2.217 111.110 108.800 0.156 0.000 3.288 294 G HA2 -0.104 3.858 3.960 0.002 0.000 0.219 294 G HA3 -0.104 3.858 3.960 0.002 0.000 0.219 294 G C -0.492 174.408 174.900 -0.000 0.000 0.944 294 G CA -0.630 44.486 45.100 0.026 0.000 0.854 294 G HN 0.344 nan 8.290 nan 0.000 0.632 295 D N 1.038 121.493 120.400 0.092 0.000 2.441 295 D HA 0.315 4.956 4.640 0.002 0.000 0.221 295 D C -0.854 175.539 176.300 0.155 0.000 1.156 295 D CA -0.110 53.942 54.000 0.087 0.000 0.896 295 D CB 0.908 41.754 40.800 0.078 0.000 1.028 295 D HN 0.320 nan 8.370 nan 0.000 0.509 296 Y N 1.808 122.066 120.300 -0.071 0.000 2.454 296 Y HA 0.224 4.776 4.550 0.002 0.000 0.345 296 Y C -0.226 175.673 175.900 -0.001 0.000 0.970 296 Y CA -0.782 57.291 58.100 -0.046 0.000 1.204 296 Y CB 0.680 38.977 38.460 -0.272 0.000 1.122 296 Y HN 0.065 nan 8.280 nan 0.000 0.514 297 E N 5.089 125.088 120.200 -0.334 0.000 1.932 297 E HA 0.339 4.690 4.350 0.002 0.000 0.259 297 E C -0.028 176.257 176.600 -0.525 0.000 1.099 297 E CA -0.105 56.102 56.400 -0.323 0.000 0.970 297 E CB 0.502 30.112 29.700 -0.150 0.000 1.143 297 E HN 0.691 nan 8.360 nan 0.000 0.441 298 A N 3.113 125.539 122.820 -0.656 0.000 2.900 298 A HA -0.032 4.290 4.320 0.002 0.000 0.246 298 A C 1.111 178.566 177.584 -0.216 0.000 1.725 298 A CA -0.116 51.602 52.037 -0.532 0.000 1.400 298 A CB -0.903 17.953 19.000 -0.239 0.000 0.973 298 A HN 0.405 nan 8.150 nan 0.000 0.635 299 T N 0.315 114.755 114.554 -0.190 0.000 4.052 299 T HA 0.081 4.432 4.350 0.002 0.000 0.215 299 T C 0.252 174.910 174.700 -0.070 0.000 0.914 299 T CA 0.478 62.516 62.100 -0.104 0.000 1.461 299 T CB -0.892 67.922 68.868 -0.090 0.000 1.233 299 T HN 0.669 nan 8.240 nan 0.000 0.829 300 K N 0.000 120.368 120.400 -0.053 0.000 2.780 300 K HA 0.000 4.321 4.320 0.002 0.000 0.191 300 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 300 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543