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 1lij_1_A DATA FIRST_RESID 11 DATA SEQUENCE GPMRVFAIGN PILDLVAEVP SSFLDEFFLK RGDATLATPE QMRIYSTLDQ DATA SEQUENCE FNPTSLPGGS ALNSVRVVQK LLRKPGSAGY MGAIGDDPRG QVLKELCDKE DATA SEQUENCE GLATRFMVAP GQSTGTCAVL INEKERTLCT HLGACGSFRI PENWTTFASG DATA SEQUENCE ALIFYATAYT LTATPKNALE VAGYAHGIPN AIFTLNLSAP FCVELYKDAM DATA SEQUENCE QSLLLHTNIL FGNEEEFAHL AKVHNLVXXX KVALSVANKE HAVXXXXXXX DATA SEQUENCE XXXXXXXXTG ATKLVVMTRG HNPVIAAEQT ADGTVVVHEV GVPVVAAEKI DATA SEQUENCE VDTNGAGDAF VGGFLYGLSQ GKTVKQCIMC GNACAQDVIQ HVGFSLSF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 174.889 174.900 -0.019 0.000 0.946 11 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 12 P HA -0.237 nan 4.420 nan 0.000 0.208 12 P C 1.118 178.399 177.300 -0.032 0.000 0.999 12 P CA 1.111 64.194 63.100 -0.029 0.000 0.988 12 P CB 0.151 31.826 31.700 -0.043 0.000 0.745 13 M N -0.635 118.935 119.600 -0.049 0.000 2.188 13 M HA 0.107 4.587 4.480 -0.000 0.000 0.354 13 M C 1.207 177.488 176.300 -0.031 0.000 1.342 13 M CA -0.062 55.211 55.300 -0.045 0.000 1.117 13 M CB 0.714 33.267 32.600 -0.078 0.000 1.670 13 M HN -0.210 nan 8.290 nan 0.000 0.466 14 R N 2.562 123.054 120.500 -0.013 0.000 2.167 14 R HA 0.312 4.652 4.340 -0.000 0.000 0.201 14 R C -0.622 175.662 176.300 -0.025 0.000 1.024 14 R CA 0.588 56.678 56.100 -0.017 0.000 1.053 14 R CB 0.652 30.954 30.300 0.003 0.000 0.987 14 R HN 0.538 nan 8.270 nan 0.000 0.493 15 V N 0.888 120.807 119.914 0.008 0.000 2.709 15 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 15 V C -1.438 174.723 176.094 0.112 0.000 1.062 15 V CA -1.005 61.311 62.300 0.027 0.000 0.901 15 V CB 2.174 34.022 31.823 0.042 0.000 1.003 15 V HN 0.029 nan 8.190 nan 0.000 0.425 16 F N 3.897 123.827 119.950 -0.034 0.000 2.529 16 F HA 0.897 5.424 4.527 -0.000 0.000 0.320 16 F C -0.099 175.841 175.800 0.233 0.000 1.118 16 F CA -0.387 57.680 58.000 0.112 0.000 0.915 16 F CB 1.589 40.675 39.000 0.142 0.000 1.161 16 F HN 0.678 nan 8.300 nan 0.000 0.445 17 A N 6.221 128.615 122.820 -0.709 0.000 2.566 17 A HA 0.847 5.167 4.320 -0.000 0.000 0.292 17 A C -1.384 175.666 177.584 -0.890 0.000 1.112 17 A CA -0.750 51.004 52.037 -0.470 0.000 0.707 17 A CB 1.449 20.492 19.000 0.072 0.000 1.302 17 A HN 0.951 nan 8.150 nan 0.000 0.409 18 I N -1.595 118.646 120.570 -0.549 0.000 2.693 18 I HA 0.993 5.163 4.170 -0.000 0.000 0.303 18 I C 0.192 176.021 176.117 -0.480 0.000 1.025 18 I CA -0.697 60.239 61.300 -0.606 0.000 1.086 18 I CB 2.236 40.096 38.000 -0.233 0.000 1.268 18 I HN 1.042 nan 8.210 nan 0.000 0.440 19 G N 2.533 110.975 108.800 -0.597 0.000 2.489 19 G HA2 0.277 4.237 3.960 -0.000 0.000 0.305 19 G HA3 0.277 4.237 3.960 -0.000 0.000 0.305 19 G C -1.973 172.833 174.900 -0.157 0.000 1.311 19 G CA -0.839 44.143 45.100 -0.197 0.000 0.813 19 G HN 0.573 nan 8.290 nan 0.000 0.480 20 N N 2.160 120.865 118.700 0.007 0.000 2.546 20 N HA 0.446 5.186 4.740 -0.000 0.000 0.238 20 N C -2.717 172.828 175.510 0.058 0.000 0.984 20 N CA -1.149 51.895 53.050 -0.011 0.000 0.935 20 N CB 1.766 40.227 38.487 -0.043 0.000 1.122 20 N HN 0.174 nan 8.380 nan 0.000 0.510 21 P HA 0.283 nan 4.420 nan 0.000 0.276 21 P C -0.171 177.110 177.300 -0.032 0.000 1.253 21 P CA 0.139 63.293 63.100 0.090 0.000 0.766 21 P CB 0.862 32.684 31.700 0.203 0.000 0.845 22 I N 2.633 123.163 120.570 -0.065 0.000 3.074 22 I HA 0.379 4.549 4.170 -0.000 0.000 0.310 22 I C -0.507 175.560 176.117 -0.084 0.000 1.153 22 I CA -1.383 59.866 61.300 -0.084 0.000 0.993 22 I CB 2.583 40.529 38.000 -0.090 0.000 1.237 22 I HN 0.130 nan 8.210 nan 0.000 0.443 23 L N 3.232 124.409 121.223 -0.075 0.000 2.282 23 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 23 L C -1.130 175.721 176.870 -0.032 0.000 1.033 23 L CA 0.015 54.820 54.840 -0.058 0.000 0.807 23 L CB 0.954 42.979 42.059 -0.057 0.000 1.209 23 L HN 0.366 nan 8.230 nan 0.000 0.423 24 D N 4.971 125.360 120.400 -0.019 0.000 2.163 24 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 24 D C -0.754 175.561 176.300 0.026 0.000 1.035 24 D CA 0.191 54.197 54.000 0.009 0.000 0.872 24 D CB 1.947 42.752 40.800 0.008 0.000 1.183 24 D HN 0.447 nan 8.370 nan 0.000 0.445 25 L N 2.089 123.342 121.223 0.050 0.000 2.316 25 L HA 0.408 4.748 4.340 -0.000 0.000 0.280 25 L C -0.661 176.228 176.870 0.032 0.000 1.006 25 L CA -0.894 53.975 54.840 0.049 0.000 0.836 25 L CB 1.548 43.657 42.059 0.084 0.000 1.221 25 L HN -0.016 nan 8.230 nan 0.000 0.418 26 V N 2.542 122.467 119.914 0.019 0.000 2.435 26 V HA 0.877 4.997 4.120 -0.000 0.000 0.290 26 V C 0.124 176.207 176.094 -0.018 0.000 1.030 26 V CA -0.436 61.867 62.300 0.005 0.000 0.881 26 V CB 1.496 33.331 31.823 0.020 0.000 0.983 26 V HN 0.850 nan 8.190 nan 0.000 0.445 27 A N 3.376 126.161 122.820 -0.059 0.000 2.589 27 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 27 A C -0.932 176.558 177.584 -0.156 0.000 1.062 27 A CA -0.661 51.318 52.037 -0.096 0.000 0.686 27 A CB 1.533 20.444 19.000 -0.149 0.000 1.282 27 A HN 0.797 nan 8.150 nan 0.000 0.404 28 E N 0.642 120.758 120.200 -0.139 0.000 2.200 28 E HA 0.533 4.883 4.350 -0.000 0.000 0.283 28 E C -0.397 176.018 176.600 -0.308 0.000 1.015 28 E CA -0.402 55.907 56.400 -0.153 0.000 0.819 28 E CB 0.989 30.645 29.700 -0.073 0.000 1.081 28 E HN 0.878 nan 8.360 nan 0.000 0.397 29 V N 1.663 121.354 119.914 -0.372 0.000 3.102 29 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 29 V C -2.610 173.330 176.094 -0.257 0.000 1.135 29 V CA -2.405 59.530 62.300 -0.608 0.000 1.022 29 V CB 1.490 32.760 31.823 -0.921 0.000 1.056 29 V HN 0.602 nan 8.190 nan 0.000 0.436 30 P HA 0.316 nan 4.420 nan 0.000 0.276 30 P C 0.664 177.987 177.300 0.038 0.000 1.244 30 P CA -0.115 62.980 63.100 -0.009 0.000 0.801 30 P CB 1.449 33.193 31.700 0.073 0.000 1.006 31 S N 0.864 116.588 115.700 0.040 0.000 2.400 31 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 31 S C 1.943 176.578 174.600 0.058 0.000 1.025 31 S CA 2.029 60.256 58.200 0.045 0.000 0.993 31 S CB -0.849 62.370 63.200 0.032 0.000 0.808 31 S HN 0.728 nan 8.310 nan 0.000 0.478 32 S N 0.848 116.589 115.700 0.069 0.000 2.399 32 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 32 S C 1.602 176.246 174.600 0.072 0.000 1.022 32 S CA 0.914 59.148 58.200 0.056 0.000 0.983 32 S CB -0.722 62.523 63.200 0.074 0.000 0.803 32 S HN 0.513 nan 8.310 nan 0.000 0.480 33 F N 1.941 121.885 119.950 -0.010 0.000 2.113 33 F HA 0.080 4.607 4.527 -0.000 0.000 0.297 33 F C 1.899 177.723 175.800 0.039 0.000 1.103 33 F CA 0.874 58.893 58.000 0.031 0.000 1.248 33 F CB -0.431 38.531 39.000 -0.063 0.000 0.999 33 F HN 0.130 nan 8.300 nan 0.000 0.475 34 L N 0.546 121.837 121.223 0.113 0.000 2.079 34 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 34 L C 1.970 178.795 176.870 -0.075 0.000 1.081 34 L CA 1.757 56.614 54.840 0.027 0.000 0.752 34 L CB -1.356 40.738 42.059 0.058 0.000 0.896 34 L HN 0.113 nan 8.230 nan 0.000 0.433 35 D N -0.668 119.680 120.400 -0.087 0.000 2.097 35 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 35 D C 2.109 178.208 176.300 -0.336 0.000 0.984 35 D CA 1.255 55.177 54.000 -0.129 0.000 0.826 35 D CB -0.051 40.698 40.800 -0.084 0.000 0.973 35 D HN 0.540 nan 8.370 nan 0.000 0.460 36 E N -0.355 119.580 120.200 -0.442 0.000 2.204 36 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 36 E C 0.973 176.798 176.600 -1.292 0.000 0.990 36 E CA 0.660 56.590 56.400 -0.784 0.000 0.821 36 E CB -0.402 28.815 29.700 -0.805 0.000 0.750 36 E HN 0.312 nan 8.360 nan 0.000 0.477 37 F N -0.026 119.444 119.950 -0.800 0.000 2.645 37 F HA 0.229 4.756 4.527 -0.000 0.000 0.300 37 F C -0.468 175.041 175.800 -0.485 0.000 1.115 37 F CA -0.679 56.874 58.000 -0.746 0.000 1.355 37 F CB 0.030 38.660 39.000 -0.617 0.000 1.026 37 F HN -0.217 nan 8.300 nan 0.000 0.536 38 F N -0.335 119.594 119.950 -0.036 0.000 3.067 38 F HA -0.263 4.264 4.527 -0.000 0.000 0.279 38 F C -0.271 175.534 175.800 0.008 0.000 0.945 38 F CA -0.352 57.638 58.000 -0.017 0.000 0.948 38 F CB -2.453 36.539 39.000 -0.014 0.000 0.898 38 F HN -0.108 nan 8.300 nan 0.000 0.746 39 L N -0.040 121.245 121.223 0.104 0.000 2.331 39 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 39 L C 0.380 177.295 176.870 0.074 0.000 1.022 39 L CA -1.147 53.745 54.840 0.087 0.000 0.812 39 L CB 1.801 43.894 42.059 0.057 0.000 1.257 39 L HN -0.019 nan 8.230 nan 0.000 0.435 40 K N 2.796 123.241 120.400 0.075 0.000 2.211 40 K HA 0.284 4.604 4.320 -0.000 0.000 0.275 40 K C -0.290 176.349 176.600 0.065 0.000 1.024 40 K CA -0.485 55.843 56.287 0.069 0.000 0.887 40 K CB 0.989 33.532 32.500 0.071 0.000 1.084 40 K HN 0.420 nan 8.250 nan 0.000 0.463 41 R N 2.943 123.478 120.500 0.058 0.000 2.502 41 R HA 0.139 4.479 4.340 -0.000 0.000 0.292 41 R C 0.572 176.908 176.300 0.061 0.000 0.998 41 R CA 1.794 57.928 56.100 0.055 0.000 1.056 41 R CB -0.253 30.075 30.300 0.047 0.000 0.939 41 R HN 0.943 nan 8.270 nan 0.000 0.411 42 G N 2.606 111.444 108.800 0.063 0.000 2.176 42 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 42 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 42 G C -0.039 174.911 174.900 0.082 0.000 0.979 42 G CA 0.231 45.373 45.100 0.070 0.000 0.641 42 G HN 0.706 nan 8.290 nan 0.000 0.530 43 D N 0.604 121.056 120.400 0.086 0.000 2.383 43 D HA 0.700 5.340 4.640 -0.000 0.000 0.248 43 D C 0.364 176.739 176.300 0.125 0.000 1.170 43 D CA 0.765 54.827 54.000 0.104 0.000 0.977 43 D CB 1.214 42.073 40.800 0.098 0.000 1.120 43 D HN 0.985 nan 8.370 nan 0.000 0.481 44 A N 0.739 123.663 122.820 0.173 0.000 2.411 44 A HA 0.625 4.945 4.320 -0.000 0.000 0.285 44 A C -0.432 177.335 177.584 0.305 0.000 1.129 44 A CA -0.487 51.694 52.037 0.240 0.000 0.736 44 A CB 0.886 20.067 19.000 0.302 0.000 1.186 44 A HN 0.547 nan 8.150 nan 0.000 0.445 45 T N -0.470 114.178 114.554 0.157 0.000 2.787 45 T HA 0.717 5.067 4.350 -0.000 0.000 0.297 45 T C -0.731 173.903 174.700 -0.110 0.000 1.221 45 T CA -0.813 61.254 62.100 -0.055 0.000 1.006 45 T CB 0.753 69.584 68.868 -0.062 0.000 1.328 45 T HN 0.464 nan 8.240 nan 0.000 0.509 46 L N 1.486 122.537 121.223 -0.286 0.000 2.289 46 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 46 L C 0.969 177.812 176.870 -0.044 0.000 1.049 46 L CA -1.210 53.541 54.840 -0.148 0.000 0.804 46 L CB 1.152 43.083 42.059 -0.213 0.000 1.195 46 L HN 1.034 nan 8.230 nan 0.000 0.428 47 A N 2.197 125.057 122.820 0.067 0.000 2.511 47 A HA 0.383 4.703 4.320 -0.000 0.000 0.242 47 A C 0.594 178.232 177.584 0.090 0.000 1.069 47 A CA -0.111 51.990 52.037 0.106 0.000 0.763 47 A CB 0.061 19.197 19.000 0.227 0.000 1.001 47 A HN 0.784 nan 8.150 nan 0.000 0.498 48 T N 0.364 114.963 114.554 0.075 0.000 2.824 48 T HA 0.481 4.831 4.350 -0.000 0.000 0.277 48 T C -1.883 172.866 174.700 0.083 0.000 0.975 48 T CA -1.330 60.806 62.100 0.061 0.000 0.966 48 T CB 0.662 69.553 68.868 0.038 0.000 1.054 48 T HN 0.293 nan 8.240 nan 0.000 0.533 49 P HA -0.026 nan 4.420 nan 0.000 0.217 49 P C 1.459 178.814 177.300 0.092 0.000 1.150 49 P CA 0.762 63.901 63.100 0.065 0.000 0.832 49 P CB 0.062 31.789 31.700 0.044 0.000 0.787 50 E N -0.515 119.752 120.200 0.112 0.000 2.409 50 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 50 E C 1.475 178.237 176.600 0.270 0.000 1.024 50 E CA 0.914 57.425 56.400 0.186 0.000 0.861 50 E CB -0.205 29.621 29.700 0.209 0.000 0.788 50 E HN 0.511 nan 8.360 nan 0.000 0.521 51 Q N -0.850 119.078 119.800 0.213 0.000 2.282 51 Q HA 0.175 4.515 4.340 -0.000 0.000 0.206 51 Q C 1.658 177.669 176.000 0.018 0.000 0.878 51 Q CA -0.248 55.659 55.803 0.173 0.000 0.944 51 Q CB 0.347 29.151 28.738 0.110 0.000 1.100 51 Q HN 0.111 nan 8.270 nan 0.000 0.509 52 M N 0.290 119.943 119.600 0.088 0.000 2.267 52 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 52 M C 1.858 178.202 176.300 0.073 0.000 1.063 52 M CA 1.458 56.823 55.300 0.109 0.000 1.090 52 M CB -0.628 32.008 32.600 0.058 0.000 1.392 52 M HN 0.204 nan 8.290 nan 0.000 0.422 53 R N 0.339 120.875 120.500 0.058 0.000 2.237 53 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 53 R C 1.948 178.144 176.300 -0.173 0.000 1.080 53 R CA 0.530 56.674 56.100 0.073 0.000 0.995 53 R CB -0.064 30.410 30.300 0.291 0.000 0.875 53 R HN 0.309 nan 8.270 nan 0.000 0.462 54 I N 0.473 120.650 120.570 -0.655 0.000 2.208 54 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 54 I C 1.596 177.404 176.117 -0.515 0.000 1.097 54 I CA 1.677 62.378 61.300 -0.999 0.000 1.363 54 I CB -0.829 36.476 38.000 -1.159 0.000 1.051 54 I HN 0.218 nan 8.210 nan 0.000 0.413 55 Y N 1.494 121.720 120.300 -0.124 0.000 2.114 55 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 55 Y C 2.998 178.889 175.900 -0.014 0.000 1.165 55 Y CA 1.796 59.864 58.100 -0.053 0.000 1.148 55 Y CB -0.919 37.510 38.460 -0.052 0.000 0.972 55 Y HN 0.261 nan 8.280 nan 0.000 0.504 56 S N -1.688 114.081 115.700 0.115 0.000 2.395 56 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 56 S C 1.788 176.439 174.600 0.085 0.000 1.027 56 S CA 1.229 59.483 58.200 0.091 0.000 0.965 56 S CB -0.919 62.328 63.200 0.079 0.000 0.812 56 S HN 0.391 nan 8.310 nan 0.000 0.482 57 T N 2.916 117.534 114.554 0.106 0.000 3.007 57 T HA 0.201 4.551 4.350 -0.000 0.000 0.270 57 T C 1.484 176.304 174.700 0.201 0.000 1.107 57 T CA 0.545 62.755 62.100 0.183 0.000 1.118 57 T CB -0.416 68.652 68.868 0.333 0.000 0.889 57 T HN 0.275 nan 8.240 nan 0.000 0.506 58 L N 0.808 122.121 121.223 0.150 0.000 2.275 58 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 58 L C 2.237 179.174 176.870 0.113 0.000 1.119 58 L CA 0.880 55.813 54.840 0.156 0.000 0.790 58 L CB -0.458 41.635 42.059 0.057 0.000 0.919 58 L HN 0.154 nan 8.230 nan 0.000 0.443 59 D N 0.406 120.836 120.400 0.050 0.000 2.158 59 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 59 D C 2.095 178.357 176.300 -0.062 0.000 0.995 59 D CA 1.209 55.212 54.000 0.005 0.000 0.846 59 D CB -0.048 40.755 40.800 0.004 0.000 0.941 59 D HN 0.509 nan 8.370 nan 0.000 0.456 60 Q N -1.035 118.669 119.800 -0.160 0.000 2.500 60 Q HA -0.059 4.281 4.340 -0.000 0.000 0.213 60 Q C 1.005 176.698 176.000 -0.512 0.000 0.974 60 Q CA 0.546 56.136 55.803 -0.354 0.000 0.918 60 Q CB -0.170 28.242 28.738 -0.544 0.000 0.980 60 Q HN 0.348 nan 8.270 nan 0.000 0.505 61 F N 0.720 120.612 119.950 -0.097 0.000 2.664 61 F HA 0.233 4.760 4.527 0.000 0.000 0.303 61 F C -0.271 175.477 175.800 -0.086 0.000 1.092 61 F CA -0.594 57.334 58.000 -0.120 0.000 1.305 61 F CB -0.048 38.823 39.000 -0.216 0.000 1.054 61 F HN 0.016 nan 8.300 nan 0.000 0.565 62 N N 0.475 119.200 118.700 0.042 0.000 2.708 62 N HA -0.146 4.594 4.740 -0.000 0.000 0.255 62 N C -2.686 172.845 175.510 0.035 0.000 1.046 62 N CA -0.433 52.632 53.050 0.025 0.000 0.715 62 N CB -1.106 37.390 38.487 0.014 0.000 0.895 62 N HN 0.142 nan 8.380 nan 0.000 0.545 63 P HA 0.165 nan 4.420 nan 0.000 0.273 63 P C 0.042 177.353 177.300 0.018 0.000 1.250 63 P CA 0.100 63.216 63.100 0.026 0.000 0.793 63 P CB 0.829 32.546 31.700 0.028 0.000 1.011 64 T N -0.168 114.395 114.554 0.016 0.000 2.908 64 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 64 T C -0.702 174.009 174.700 0.018 0.000 1.034 64 T CA -0.427 61.683 62.100 0.015 0.000 1.010 64 T CB 0.592 69.469 68.868 0.016 0.000 1.068 64 T HN 0.543 nan 8.240 nan 0.000 0.481 65 S N 3.530 119.238 115.700 0.015 0.000 2.526 65 S HA 0.891 5.361 4.470 -0.000 0.000 0.293 65 S C -0.900 173.706 174.600 0.010 0.000 1.092 65 S CA -0.803 57.405 58.200 0.013 0.000 0.980 65 S CB 0.908 64.113 63.200 0.008 0.000 1.048 65 S HN 0.858 nan 8.310 nan 0.000 0.483 66 L N -1.533 119.695 121.223 0.009 0.000 2.671 66 L HA 0.799 5.139 4.340 -0.000 0.000 0.259 66 L C -3.200 173.664 176.870 -0.011 0.000 1.021 66 L CA -2.573 52.271 54.840 0.007 0.000 0.871 66 L CB 1.321 43.399 42.059 0.032 0.000 1.472 66 L HN 0.352 nan 8.230 nan 0.000 0.410 67 P HA 0.337 nan 4.420 nan 0.000 0.269 67 P C -0.480 176.772 177.300 -0.080 0.000 1.209 67 P CA 0.226 63.291 63.100 -0.057 0.000 0.776 67 P CB 1.230 32.892 31.700 -0.062 0.000 0.876 68 G N -0.411 108.325 108.800 -0.106 0.000 3.195 68 G HA2 0.668 4.628 3.960 -0.000 0.000 0.217 68 G HA3 0.668 4.628 3.960 -0.000 0.000 0.217 68 G C -0.453 174.355 174.900 -0.153 0.000 1.166 68 G CA -0.615 44.402 45.100 -0.138 0.000 0.812 68 G HN 0.768 nan 8.290 nan 0.000 0.617 69 G N -1.174 107.548 108.800 -0.131 0.000 3.436 69 G HA2 0.209 4.169 3.960 -0.000 0.000 0.685 69 G HA3 0.209 4.169 3.960 -0.000 0.000 0.685 69 G C 0.718 175.567 174.900 -0.084 0.000 1.039 69 G CA 0.668 45.711 45.100 -0.095 0.000 0.879 69 G HN 1.534 nan 8.290 nan 0.000 0.478 70 S N 1.775 117.473 115.700 -0.003 0.000 2.377 70 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 70 S C 2.967 177.618 174.600 0.086 0.000 1.042 70 S CA 2.798 61.044 58.200 0.077 0.000 1.086 70 S CB -0.349 63.026 63.200 0.291 0.000 0.995 70 S HN 2.177 nan 8.310 nan 0.000 0.428 71 A N 0.902 123.825 122.820 0.171 0.000 1.933 71 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 71 A C 2.170 179.856 177.584 0.170 0.000 1.175 71 A CA 1.695 53.897 52.037 0.275 0.000 0.628 71 A CB -0.835 18.313 19.000 0.247 0.000 0.814 71 A HN 0.568 nan 8.150 nan 0.000 0.444 72 L N 0.383 121.625 121.223 0.031 0.000 2.046 72 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 72 L C 1.882 178.618 176.870 -0.222 0.000 1.077 72 L CA 2.112 56.789 54.840 -0.272 0.000 0.747 72 L CB -0.765 41.019 42.059 -0.459 0.000 0.896 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 N N -0.705 117.833 118.700 -0.270 0.000 2.084 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 73 N C 1.914 177.331 175.510 -0.154 0.000 1.030 73 N CA 1.590 54.349 53.050 -0.484 0.000 0.849 73 N CB -0.451 37.504 38.487 -0.887 0.000 1.012 73 N HN 0.343 nan 8.380 nan 0.000 0.423 74 S N 0.350 116.011 115.700 -0.065 0.000 2.359 74 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 74 S C 2.159 176.743 174.600 -0.026 0.000 1.035 74 S CA 0.772 58.957 58.200 -0.025 0.000 1.018 74 S CB -0.424 62.722 63.200 -0.090 0.000 0.876 74 S HN 0.096 nan 8.310 nan 0.000 0.448 75 V N 1.639 121.551 119.914 -0.004 0.000 2.626 75 V HA -0.097 4.023 4.120 -0.000 0.000 0.252 75 V C 2.333 178.430 176.094 0.005 0.000 1.067 75 V CA 1.463 63.769 62.300 0.010 0.000 1.081 75 V CB -0.516 31.349 31.823 0.070 0.000 0.686 75 V HN 0.340 nan 8.190 nan 0.000 0.468 76 R N -1.069 119.432 120.500 0.001 0.000 2.090 76 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 76 R C 2.167 178.523 176.300 0.093 0.000 1.110 76 R CA 1.142 57.266 56.100 0.041 0.000 0.973 76 R CB -0.357 29.968 30.300 0.041 0.000 0.869 76 R HN 0.379 nan 8.270 nan 0.000 0.440 77 V N 0.382 120.368 119.914 0.121 0.000 2.295 77 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 77 V C 2.276 178.325 176.094 -0.075 0.000 1.049 77 V CA 1.652 63.994 62.300 0.071 0.000 1.024 77 V CB -0.287 31.551 31.823 0.026 0.000 0.648 77 V HN 0.114 nan 8.190 nan 0.000 0.447 78 V N -0.118 119.765 119.914 -0.052 0.000 2.255 78 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 78 V C 2.482 178.557 176.094 -0.032 0.000 1.051 78 V CA 2.444 64.719 62.300 -0.041 0.000 1.018 78 V CB -0.803 31.029 31.823 0.016 0.000 0.641 78 V HN 0.594 nan 8.190 nan 0.000 0.445 79 Q N 0.837 120.637 119.800 -0.000 0.000 2.096 79 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 79 Q C 2.069 178.065 176.000 -0.006 0.000 0.982 79 Q CA 2.223 58.032 55.803 0.010 0.000 0.850 79 Q CB -0.435 28.317 28.738 0.024 0.000 0.901 79 Q HN 0.546 nan 8.270 nan 0.000 0.422 80 K N -0.155 120.244 120.400 -0.000 0.000 2.063 80 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 80 K C 1.818 178.378 176.600 -0.067 0.000 1.048 80 K CA 1.609 57.905 56.287 0.015 0.000 0.928 80 K CB -0.414 32.160 32.500 0.123 0.000 0.713 80 K HN 0.387 nan 8.250 nan 0.000 0.442 81 L N -0.083 121.010 121.223 -0.216 0.000 2.179 81 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 81 L C 2.091 178.812 176.870 -0.249 0.000 1.096 81 L CA 0.652 55.224 54.840 -0.448 0.000 0.779 81 L CB -0.193 41.175 42.059 -1.151 0.000 0.922 81 L HN 0.134 nan 8.230 nan 0.000 0.443 82 L N -0.982 120.198 121.223 -0.071 0.000 2.446 82 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 82 L C 1.624 178.512 176.870 0.031 0.000 1.116 82 L CA 0.214 55.095 54.840 0.069 0.000 0.844 82 L CB -0.157 41.967 42.059 0.107 0.000 0.970 82 L HN 0.276 nan 8.230 nan 0.000 0.457 83 R N -0.949 119.553 120.500 0.003 0.000 1.396 83 R HA -0.278 4.062 4.340 -0.000 0.000 0.053 83 R C 0.429 176.738 176.300 0.014 0.000 0.951 83 R CA 1.806 57.911 56.100 0.007 0.000 1.960 83 R CB -1.801 28.503 30.300 0.007 0.000 0.309 83 R HN 0.266 nan 8.270 nan 0.000 0.719 84 K N 4.062 124.472 120.400 0.018 0.000 2.561 84 K HA 0.046 4.366 4.320 -0.000 0.000 0.280 84 K C -2.282 174.327 176.600 0.015 0.000 0.975 84 K CA -0.761 55.535 56.287 0.015 0.000 1.024 84 K CB 0.034 32.542 32.500 0.014 0.000 0.883 84 K HN 0.106 nan 8.250 nan 0.000 0.496 85 P HA -0.035 nan 4.420 nan 0.000 0.268 85 P C 0.532 177.838 177.300 0.009 0.000 1.205 85 P CA 0.381 63.491 63.100 0.016 0.000 0.771 85 P CB 0.635 32.345 31.700 0.017 0.000 0.858 86 G N 2.048 110.856 108.800 0.013 0.000 2.155 86 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 86 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 86 G C 1.282 176.178 174.900 -0.007 0.000 0.983 86 G CA 0.569 45.666 45.100 -0.006 0.000 0.676 86 G HN 0.456 nan 8.290 nan 0.000 0.528 87 S N -0.431 115.276 115.700 0.012 0.000 2.399 87 S HA 0.309 4.779 4.470 -0.000 0.000 0.231 87 S C 1.399 176.016 174.600 0.028 0.000 1.022 87 S CA 1.564 59.775 58.200 0.018 0.000 0.983 87 S CB 0.034 63.252 63.200 0.030 0.000 0.803 87 S HN 1.762 nan 8.310 nan 0.000 0.480 88 A N 0.271 123.116 122.820 0.042 0.000 2.365 88 A HA 0.735 5.055 4.320 -0.000 0.000 0.318 88 A C -0.022 177.625 177.584 0.105 0.000 1.091 88 A CA -0.346 51.732 52.037 0.068 0.000 0.763 88 A CB 1.534 20.570 19.000 0.061 0.000 1.248 88 A HN 0.318 nan 8.150 nan 0.000 0.442 89 G N -0.498 108.408 108.800 0.177 0.000 2.481 89 G HA2 0.610 4.570 3.960 -0.000 0.000 0.315 89 G HA3 0.610 4.570 3.960 -0.000 0.000 0.315 89 G C -1.568 173.517 174.900 0.309 0.000 1.231 89 G CA -0.476 44.817 45.100 0.323 0.000 0.968 89 G HN 1.052 nan 8.290 nan 0.000 0.482 90 Y N 0.533 120.918 120.300 0.141 0.000 2.544 90 Y HA 0.725 5.274 4.550 -0.000 0.000 0.342 90 Y C -1.014 174.720 175.900 -0.276 0.000 1.062 90 Y CA -1.165 56.818 58.100 -0.195 0.000 1.023 90 Y CB 2.166 40.511 38.460 -0.191 0.000 1.308 90 Y HN 0.530 nan 8.280 nan 0.000 0.457 91 M N 4.191 123.238 119.600 -0.922 0.000 2.446 91 M HA 0.746 5.226 4.480 -0.000 0.000 0.294 91 M C -0.551 175.004 176.300 -1.242 0.000 1.158 91 M CA -0.639 54.222 55.300 -0.733 0.000 0.899 91 M CB 2.659 35.154 32.600 -0.174 0.000 1.687 91 M HN 0.920 nan 8.290 nan 0.000 0.455 92 G N 1.031 109.203 108.800 -1.046 0.000 2.430 92 G HA2 0.754 4.714 3.960 -0.000 0.000 0.300 92 G HA3 0.754 4.714 3.960 -0.000 0.000 0.300 92 G C -2.430 172.186 174.900 -0.474 0.000 1.330 92 G CA -0.502 43.851 45.100 -1.244 0.000 0.813 92 G HN 0.850 nan 8.290 nan 0.000 0.487 93 A N -0.193 122.497 122.820 -0.217 0.000 2.342 93 A HA 0.849 5.169 4.320 -0.000 0.000 0.323 93 A C -0.076 177.531 177.584 0.039 0.000 1.125 93 A CA -0.640 51.445 52.037 0.080 0.000 0.785 93 A CB 0.660 19.765 19.000 0.175 0.000 1.221 93 A HN 1.592 nan 8.150 nan 0.000 0.463 94 I N -0.157 120.417 120.570 0.007 0.000 2.910 94 I HA 0.910 5.080 4.170 -0.000 0.000 0.310 94 I C 0.527 176.607 176.117 -0.061 0.000 1.043 94 I CA -1.104 60.134 61.300 -0.103 0.000 1.053 94 I CB 1.868 39.697 38.000 -0.285 0.000 1.242 94 I HN 0.609 nan 8.210 nan 0.000 0.452 95 G N 1.097 109.853 108.800 -0.073 0.000 2.588 95 G HA2 0.277 4.237 3.960 -0.000 0.000 0.281 95 G HA3 0.277 4.237 3.960 -0.000 0.000 0.281 95 G C -0.433 174.440 174.900 -0.046 0.000 1.236 95 G CA -0.248 44.826 45.100 -0.045 0.000 0.969 95 G HN 0.872 nan 8.290 nan 0.000 0.504 96 D N -0.648 119.735 120.400 -0.028 0.000 2.889 96 D HA 0.159 4.799 4.640 -0.000 0.000 0.243 96 D C -0.327 175.956 176.300 -0.028 0.000 1.270 96 D CA -0.584 53.401 54.000 -0.024 0.000 0.838 96 D CB 0.100 40.895 40.800 -0.009 0.000 1.040 96 D HN 0.295 nan 8.370 nan 0.000 0.480 97 D N -1.755 118.620 120.400 -0.041 0.000 2.449 97 D HA 0.307 4.947 4.640 -0.000 0.000 0.250 97 D C -1.854 174.418 176.300 -0.047 0.000 1.050 97 D CA -2.231 51.746 54.000 -0.038 0.000 1.024 97 D CB 0.515 41.292 40.800 -0.039 0.000 1.218 97 D HN -0.260 nan 8.370 nan 0.000 0.566 98 P HA -0.138 nan 4.420 nan 0.000 0.215 98 P C 1.462 178.729 177.300 -0.055 0.000 1.153 98 P CA 1.450 64.526 63.100 -0.041 0.000 0.853 98 P CB 0.164 31.846 31.700 -0.030 0.000 0.788 99 R N -0.141 120.323 120.500 -0.059 0.000 2.096 99 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 99 R C 2.325 178.562 176.300 -0.106 0.000 1.139 99 R CA 2.195 58.252 56.100 -0.073 0.000 0.952 99 R CB -1.337 28.922 30.300 -0.069 0.000 0.854 99 R HN 0.169 nan 8.270 nan 0.000 0.436 100 G N 0.232 108.959 108.800 -0.122 0.000 2.422 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 100 G C 1.271 176.052 174.900 -0.199 0.000 1.146 100 G CA 0.325 45.312 45.100 -0.188 0.000 0.769 100 G HN 0.320 nan 8.290 nan 0.000 0.547 101 Q N 0.155 119.880 119.800 -0.125 0.000 2.167 101 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 101 Q C 2.909 178.857 176.000 -0.088 0.000 0.970 101 Q CA 0.680 56.425 55.803 -0.097 0.000 0.855 101 Q CB -0.667 28.038 28.738 -0.056 0.000 0.911 101 Q HN 0.417 nan 8.270 nan 0.000 0.438 102 V N 1.041 120.904 119.914 -0.084 0.000 2.358 102 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 102 V C 2.398 178.445 176.094 -0.078 0.000 1.047 102 V CA 1.209 63.470 62.300 -0.065 0.000 1.035 102 V CB -0.496 31.294 31.823 -0.056 0.000 0.658 102 V HN 0.278 nan 8.190 nan 0.000 0.452 103 L N -0.203 120.945 121.223 -0.125 0.000 2.017 103 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 103 L C 2.591 179.388 176.870 -0.122 0.000 1.073 103 L CA 2.179 56.934 54.840 -0.140 0.000 0.745 103 L CB -0.552 41.368 42.059 -0.231 0.000 0.894 103 L HN 0.352 nan 8.230 nan 0.000 0.432 104 K N 0.448 120.731 120.400 -0.194 0.000 2.009 104 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 104 K C 2.039 178.667 176.600 0.047 0.000 1.049 104 K CA 1.943 58.194 56.287 -0.061 0.000 0.929 104 K CB -0.116 32.318 32.500 -0.109 0.000 0.714 104 K HN 0.230 nan 8.250 nan 0.000 0.440 105 E N -0.043 120.160 120.200 0.004 0.000 2.085 105 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 105 E C 1.896 178.511 176.600 0.026 0.000 0.994 105 E CA 1.092 57.504 56.400 0.021 0.000 0.801 105 E CB 0.043 29.744 29.700 0.003 0.000 0.743 105 E HN 0.194 nan 8.360 nan 0.000 0.453 106 L N 0.715 121.944 121.223 0.010 0.000 2.046 106 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 106 L C 2.556 179.444 176.870 0.030 0.000 1.077 106 L CA 1.231 56.078 54.840 0.011 0.000 0.747 106 L CB -1.295 40.761 42.059 -0.005 0.000 0.896 106 L HN 0.409 nan 8.230 nan 0.000 0.432 107 C N -0.482 118.851 119.300 0.054 0.000 2.429 107 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 107 C C 2.444 177.482 174.990 0.080 0.000 1.262 107 C CA 0.396 59.460 59.018 0.076 0.000 1.733 107 C CB -0.718 27.118 27.740 0.160 0.000 2.010 107 C HN 0.522 nan 8.230 nan 0.000 0.483 108 D N 0.659 121.116 120.400 0.094 0.000 2.123 108 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 108 D C 2.247 178.581 176.300 0.055 0.000 0.992 108 D CA 1.069 55.118 54.000 0.083 0.000 0.833 108 D CB -0.417 40.432 40.800 0.082 0.000 0.954 108 D HN 0.439 nan 8.370 nan 0.000 0.455 109 K N 0.443 120.869 120.400 0.043 0.000 2.280 109 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 109 K C 1.531 178.147 176.600 0.027 0.000 1.047 109 K CA 0.729 57.034 56.287 0.030 0.000 0.942 109 K CB 0.055 32.567 32.500 0.021 0.000 0.739 109 K HN 0.301 nan 8.250 nan 0.000 0.457 110 E N -1.050 119.169 120.200 0.032 0.000 2.478 110 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 110 E C 0.847 177.466 176.600 0.031 0.000 1.045 110 E CA 0.370 56.787 56.400 0.028 0.000 0.868 110 E CB 0.377 30.093 29.700 0.028 0.000 0.885 110 E HN 0.454 nan 8.360 nan 0.000 0.505 111 G N 1.372 110.195 108.800 0.038 0.000 2.176 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 111 G C 0.186 175.113 174.900 0.046 0.000 0.979 111 G CA -0.169 44.954 45.100 0.039 0.000 0.641 111 G HN 0.247 nan 8.290 nan 0.000 0.530 112 L N 1.100 122.354 121.223 0.052 0.000 2.456 112 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 112 L C 1.142 178.069 176.870 0.095 0.000 1.189 112 L CA 0.234 55.111 54.840 0.062 0.000 0.846 112 L CB 0.922 43.009 42.059 0.047 0.000 1.111 112 L HN 0.421 nan 8.230 nan 0.000 0.475 113 A N 3.084 125.975 122.820 0.118 0.000 2.320 113 A HA 0.583 4.903 4.320 -0.000 0.000 0.287 113 A C -0.031 177.772 177.584 0.366 0.000 1.181 113 A CA -0.187 51.962 52.037 0.186 0.000 0.831 113 A CB 0.449 19.475 19.000 0.045 0.000 1.102 113 A HN 0.745 nan 8.150 nan 0.000 0.513 114 T N -0.368 114.386 114.554 0.334 0.000 2.883 114 T HA 0.733 5.083 4.350 -0.000 0.000 0.301 114 T C -0.620 174.035 174.700 -0.075 0.000 1.158 114 T CA -0.885 61.266 62.100 0.085 0.000 1.007 114 T CB 1.620 70.311 68.868 -0.294 0.000 1.186 114 T HN 0.780 nan 8.240 nan 0.000 0.499 115 R N 1.232 121.466 120.500 -0.443 0.000 2.850 115 R HA 0.495 4.835 4.340 -0.000 0.000 0.266 115 R C -1.853 174.270 176.300 -0.296 0.000 1.782 115 R CA -0.626 55.246 56.100 -0.379 0.000 1.310 115 R CB -0.049 29.872 30.300 -0.631 0.000 1.337 115 R HN 0.613 nan 8.270 nan 0.000 0.546 116 F N 3.066 123.008 119.950 -0.014 0.000 2.384 116 F HA 0.354 4.881 4.527 0.000 0.000 0.338 116 F C 0.904 176.717 175.800 0.021 0.000 1.103 116 F CA -0.567 57.431 58.000 -0.005 0.000 1.157 116 F CB 1.489 40.497 39.000 0.013 0.000 1.167 116 F HN 0.230 nan 8.300 nan 0.000 0.529 117 M N 3.915 123.678 119.600 0.271 0.000 2.233 117 M HA 0.468 4.948 4.480 -0.000 0.000 0.355 117 M C -1.447 174.953 176.300 0.167 0.000 1.191 117 M CA -0.541 54.885 55.300 0.209 0.000 1.101 117 M CB 0.936 33.709 32.600 0.288 0.000 1.592 117 M HN 0.297 nan 8.290 nan 0.000 0.461 118 V N 4.665 124.644 119.914 0.109 0.000 2.394 118 V HA 0.526 4.646 4.120 -0.000 0.000 0.282 118 V C 0.094 176.219 176.094 0.051 0.000 1.031 118 V CA -0.759 61.579 62.300 0.064 0.000 0.881 118 V CB 1.227 33.074 31.823 0.040 0.000 0.982 118 V HN 0.926 nan 8.190 nan 0.000 0.451 119 A N 7.848 130.691 122.820 0.038 0.000 2.478 119 A HA 0.693 5.013 4.320 -0.000 0.000 0.327 119 A C -2.455 175.137 177.584 0.014 0.000 1.431 119 A CA -1.609 50.445 52.037 0.029 0.000 1.014 119 A CB -0.094 18.923 19.000 0.028 0.000 1.143 119 A HN 0.635 nan 8.150 nan 0.000 0.532 120 P HA 0.207 nan 4.420 nan 0.000 0.264 120 P C 1.088 178.392 177.300 0.006 0.000 1.183 120 P CA 1.610 64.716 63.100 0.009 0.000 0.763 120 P CB 0.625 32.331 31.700 0.010 0.000 0.807 121 G N 1.178 109.980 108.800 0.003 0.000 2.153 121 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 121 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 121 G C -0.108 174.796 174.900 0.005 0.000 0.994 121 G CA -0.094 45.008 45.100 0.004 0.000 0.698 121 G HN 0.625 nan 8.290 nan 0.000 0.521 122 Q N -0.191 119.610 119.800 0.002 0.000 2.387 122 Q HA 0.623 4.963 4.340 -0.000 0.000 0.273 122 Q C 0.042 176.038 176.000 -0.007 0.000 1.089 122 Q CA -0.234 55.571 55.803 0.003 0.000 0.824 122 Q CB 2.050 30.788 28.738 -0.001 0.000 1.367 122 Q HN 0.530 nan 8.270 nan 0.000 0.443 123 S N 0.044 115.743 115.700 -0.001 0.000 2.616 123 S HA 0.401 4.870 4.470 -0.000 0.000 0.277 123 S C 0.086 174.663 174.600 -0.039 0.000 1.234 123 S CA -0.691 57.500 58.200 -0.015 0.000 1.028 123 S CB 1.339 64.540 63.200 0.002 0.000 0.988 123 S HN 0.457 nan 8.310 nan 0.000 0.522 124 T N 2.454 116.971 114.554 -0.060 0.000 2.940 124 T HA 0.394 4.744 4.350 -0.000 0.000 0.309 124 T C 1.058 175.705 174.700 -0.088 0.000 1.056 124 T CA 0.336 62.386 62.100 -0.084 0.000 1.137 124 T CB 0.089 68.895 68.868 -0.104 0.000 0.976 124 T HN 0.909 nan 8.240 nan 0.000 0.547 125 G N 1.341 110.079 108.800 -0.104 0.000 2.559 125 G HA2 0.408 4.368 3.960 -0.000 0.000 0.235 125 G HA3 0.408 4.368 3.960 -0.000 0.000 0.235 125 G C -0.101 174.731 174.900 -0.113 0.000 1.266 125 G CA -0.202 44.825 45.100 -0.122 0.000 0.847 125 G HN 0.746 nan 8.290 nan 0.000 0.583 126 T N -0.674 113.801 114.554 -0.132 0.000 2.912 126 T HA 0.454 4.804 4.350 -0.000 0.000 0.299 126 T C -0.955 173.714 174.700 -0.052 0.000 1.052 126 T CA -0.631 61.391 62.100 -0.130 0.000 0.996 126 T CB 1.210 69.923 68.868 -0.259 0.000 1.070 126 T HN 0.889 nan 8.240 nan 0.000 0.465 127 C N 4.283 123.608 119.300 0.041 0.000 2.441 127 C HA 0.883 5.343 4.460 -0.000 0.000 0.318 127 C C 0.180 175.279 174.990 0.182 0.000 1.222 127 C CA -0.400 58.692 59.018 0.122 0.000 1.474 127 C CB -0.309 27.447 27.740 0.026 0.000 2.125 127 C HN 1.100 nan 8.230 nan 0.000 0.479 128 A N 5.222 128.181 122.820 0.232 0.000 2.269 128 A HA 0.609 4.929 4.320 -0.000 0.000 0.302 128 A C -0.431 177.181 177.584 0.046 0.000 1.266 128 A CA -0.224 51.875 52.037 0.103 0.000 0.894 128 A CB 0.375 19.341 19.000 -0.057 0.000 1.147 128 A HN 1.016 nan 8.150 nan 0.000 0.537 129 V N 5.153 125.086 119.914 0.031 0.000 2.304 129 V HA 0.245 4.365 4.120 -0.000 0.000 0.269 129 V C -0.303 175.787 176.094 -0.006 0.000 1.036 129 V CA -0.054 62.261 62.300 0.025 0.000 0.840 129 V CB 0.191 32.034 31.823 0.034 0.000 1.036 129 V HN 0.698 nan 8.190 nan 0.000 0.466 130 L N 5.906 127.125 121.223 -0.007 0.000 2.264 130 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 130 L C -0.425 176.429 176.870 -0.027 0.000 1.044 130 L CA -0.402 54.413 54.840 -0.042 0.000 0.807 130 L CB 0.903 42.945 42.059 -0.027 0.000 1.192 130 L HN 0.306 nan 8.230 nan 0.000 0.425 131 I N 2.860 123.398 120.570 -0.054 0.000 2.354 131 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 131 I C -0.448 175.642 176.117 -0.045 0.000 0.989 131 I CA -0.286 60.996 61.300 -0.029 0.000 1.188 131 I CB 1.273 39.258 38.000 -0.023 0.000 1.342 131 I HN 0.697 nan 8.210 nan 0.000 0.457 132 N N 4.991 123.680 118.700 -0.017 0.000 2.336 132 N HA 0.268 5.008 4.740 -0.000 0.000 0.290 132 N C 0.199 175.711 175.510 0.003 0.000 1.058 132 N CA -0.170 52.870 53.050 -0.015 0.000 0.865 132 N CB 2.019 40.501 38.487 -0.007 0.000 1.581 132 N HN 0.678 nan 8.380 nan 0.000 0.480 133 E N 1.730 121.931 120.200 0.002 0.000 3.092 133 E HA -0.323 4.027 4.350 -0.000 0.000 0.398 133 E C -0.736 175.870 176.600 0.009 0.000 1.486 133 E CA 2.312 58.717 56.400 0.009 0.000 1.183 133 E CB -0.913 28.797 29.700 0.017 0.000 1.571 133 E HN 0.801 nan 8.360 nan 0.000 0.502 134 K N 0.623 121.033 120.400 0.018 0.000 2.553 134 K HA 0.388 4.708 4.320 -0.000 0.000 0.205 134 K C 0.197 176.816 176.600 0.032 0.000 1.168 134 K CA -0.191 56.109 56.287 0.022 0.000 1.043 134 K CB 1.110 33.623 32.500 0.022 0.000 0.967 134 K HN 0.109 nan 8.250 nan 0.000 0.585 135 E N 2.714 122.933 120.200 0.033 0.000 2.277 135 E HA 0.190 4.540 4.350 -0.000 0.000 0.274 135 E C -0.496 176.128 176.600 0.040 0.000 1.022 135 E CA -0.691 55.734 56.400 0.042 0.000 0.853 135 E CB 1.419 31.145 29.700 0.044 0.000 1.086 135 E HN 0.132 nan 8.360 nan 0.000 0.397 136 R N 1.170 121.700 120.500 0.051 0.000 2.589 136 R HA 0.423 4.763 4.340 -0.000 0.000 0.293 136 R C -1.246 175.089 176.300 0.059 0.000 0.963 136 R CA -0.358 55.773 56.100 0.051 0.000 0.905 136 R CB 1.357 31.695 30.300 0.064 0.000 1.144 136 R HN 0.305 nan 8.270 nan 0.000 0.459 137 T N 4.248 118.836 114.554 0.056 0.000 2.812 137 T HA 0.409 4.759 4.350 -0.000 0.000 0.282 137 T C -0.780 173.959 174.700 0.065 0.000 0.990 137 T CA -0.640 61.499 62.100 0.066 0.000 0.960 137 T CB 1.087 69.990 68.868 0.060 0.000 0.948 137 T HN 0.297 nan 8.240 nan 0.000 0.438 138 L N 2.446 123.716 121.223 0.078 0.000 2.307 138 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 138 L C -0.156 176.758 176.870 0.073 0.000 1.023 138 L CA -0.889 53.996 54.840 0.075 0.000 0.810 138 L CB 1.229 43.346 42.059 0.096 0.000 1.231 138 L HN 0.845 nan 8.230 nan 0.000 0.423 139 C N 2.760 122.097 119.300 0.063 0.000 2.478 139 C HA 0.758 5.218 4.460 -0.000 0.000 0.334 139 C C -0.015 175.062 174.990 0.145 0.000 1.106 139 C CA -0.109 58.949 59.018 0.067 0.000 1.363 139 C CB 0.485 28.228 27.740 0.005 0.000 1.941 139 C HN 0.936 nan 8.230 nan 0.000 0.436 140 T N 4.404 119.028 114.554 0.117 0.000 2.912 140 T HA 0.447 4.797 4.350 -0.000 0.000 0.288 140 T C -0.916 173.868 174.700 0.141 0.000 1.030 140 T CA -0.154 62.019 62.100 0.123 0.000 1.020 140 T CB 1.052 69.913 68.868 -0.011 0.000 1.056 140 T HN 0.747 nan 8.240 nan 0.000 0.480 141 H N 3.506 122.564 119.070 -0.020 0.000 2.718 141 H HA 0.332 4.888 4.556 -0.000 0.000 0.295 141 H C 0.588 175.855 175.328 -0.100 0.000 1.051 141 H CA -0.486 55.514 56.048 -0.079 0.000 1.260 141 H CB 0.606 30.238 29.762 -0.218 0.000 1.403 141 H HN 0.515 nan 8.280 nan 0.000 0.488 142 L N 4.188 125.163 121.223 -0.413 0.000 2.046 142 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 142 L C 1.912 178.560 176.870 -0.369 0.000 1.077 142 L CA 1.402 56.054 54.840 -0.313 0.000 0.747 142 L CB -0.535 41.413 42.059 -0.185 0.000 0.896 142 L HN 0.982 nan 8.230 nan 0.000 0.432 143 G N -0.332 108.093 108.800 -0.625 0.000 2.611 143 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.301 143 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.301 143 G C 0.993 175.803 174.900 -0.151 0.000 1.233 143 G CA 0.824 45.725 45.100 -0.332 0.000 0.993 143 G HN 0.459 nan 8.290 nan 0.000 0.553 144 A N -1.173 121.596 122.820 -0.085 0.000 2.032 144 A HA -0.056 4.264 4.320 -0.000 0.000 0.221 144 A C 2.687 180.261 177.584 -0.016 0.000 1.165 144 A CA 2.879 54.894 52.037 -0.037 0.000 0.645 144 A CB -1.073 17.910 19.000 -0.028 0.000 0.807 144 A HN 1.462 nan 8.150 nan 0.000 0.453 145 C N -1.062 118.212 119.300 -0.044 0.000 2.403 145 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 145 C C 2.805 177.814 174.990 0.032 0.000 1.269 145 C CA 0.636 59.646 59.018 -0.014 0.000 1.774 145 C CB -1.705 26.005 27.740 -0.049 0.000 1.993 145 C HN 0.729 nan 8.230 nan 0.000 0.496 146 G N -0.503 108.296 108.800 -0.000 0.000 2.509 146 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 146 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 146 G C 1.598 176.520 174.900 0.036 0.000 1.124 146 G CA 0.906 46.015 45.100 0.015 0.000 0.776 146 G HN 0.581 nan 8.290 nan 0.000 0.547 147 S N -0.187 115.544 115.700 0.053 0.000 2.556 147 S HA 0.254 4.724 4.470 -0.000 0.000 0.216 147 S C 0.296 174.946 174.600 0.084 0.000 0.970 147 S CA -0.890 57.338 58.200 0.048 0.000 0.912 147 S CB -0.018 63.206 63.200 0.040 0.000 0.790 147 S HN 0.315 nan 8.310 nan 0.000 0.504 148 F N 4.426 124.353 119.950 -0.038 0.000 2.608 148 F HA 0.227 4.754 4.527 -0.000 0.000 0.380 148 F C 0.344 176.108 175.800 -0.059 0.000 1.083 148 F CA -0.184 57.788 58.000 -0.046 0.000 1.266 148 F CB 0.323 39.287 39.000 -0.061 0.000 1.076 148 F HN -0.101 nan 8.300 nan 0.000 0.574 149 R N 7.358 127.352 120.500 -0.843 0.000 2.514 149 R HA 0.333 4.673 4.340 -0.000 0.000 0.296 149 R C -0.839 174.899 176.300 -0.938 0.000 1.012 149 R CA -0.928 54.732 56.100 -0.733 0.000 0.897 149 R CB 1.562 31.671 30.300 -0.319 0.000 1.184 149 R HN 0.577 nan 8.270 nan 0.000 0.440 150 I N 5.338 125.384 120.570 -0.872 0.000 2.683 150 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 150 I C -1.570 174.417 176.117 -0.216 0.000 1.175 150 I CA -1.372 59.597 61.300 -0.553 0.000 1.429 150 I CB 0.436 38.136 38.000 -0.500 0.000 1.371 150 I HN 0.200 nan 8.210 nan 0.000 0.569 151 P HA 0.098 nan 4.420 nan 0.000 0.271 151 P C 0.542 177.923 177.300 0.135 0.000 1.218 151 P CA -0.279 62.837 63.100 0.027 0.000 0.780 151 P CB 0.764 32.496 31.700 0.055 0.000 0.901 152 E N 1.441 121.695 120.200 0.090 0.000 2.338 152 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 152 E C 0.827 177.457 176.600 0.049 0.000 1.007 152 E CA 0.655 57.120 56.400 0.107 0.000 0.849 152 E CB 0.009 29.732 29.700 0.037 0.000 0.774 152 E HN 0.462 nan 8.360 nan 0.000 0.506 153 N N 0.532 119.258 118.700 0.043 0.000 2.313 153 N HA -0.088 4.652 4.740 -0.000 0.000 0.207 153 N C 1.535 177.037 175.510 -0.013 0.000 1.141 153 N CA -0.141 52.893 53.050 -0.026 0.000 0.830 153 N CB -0.842 37.650 38.487 0.008 0.000 1.008 153 N HN 0.347 nan 8.380 nan 0.000 0.481 154 W N 1.762 123.011 121.300 -0.085 0.000 2.363 154 W HA -0.172 4.487 4.660 -0.000 0.000 0.296 154 W C 0.975 177.396 176.519 -0.163 0.000 1.212 154 W CA 1.687 58.978 57.345 -0.089 0.000 1.260 154 W CB -1.437 27.960 29.460 -0.105 0.000 1.131 154 W HN 0.132 nan 8.180 nan 0.000 0.530 155 T N -0.854 112.928 114.554 -1.287 0.000 2.803 155 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 155 T C 1.642 176.018 174.700 -0.541 0.000 1.052 155 T CA 2.357 63.626 62.100 -1.387 0.000 1.136 155 T CB -1.089 66.864 68.868 -1.525 0.000 0.864 155 T HN 0.122 nan 8.240 nan 0.000 0.467 156 T N 1.220 115.592 114.554 -0.304 0.000 2.812 156 T HA 0.094 4.444 4.350 -0.000 0.000 0.264 156 T C 1.300 175.983 174.700 -0.029 0.000 1.042 156 T CA 1.068 63.094 62.100 -0.123 0.000 1.140 156 T CB -0.574 68.259 68.868 -0.058 0.000 0.870 156 T HN 0.453 nan 8.240 nan 0.000 0.445 157 F N 2.332 122.222 119.950 -0.101 0.000 2.126 157 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 157 F C 2.079 177.870 175.800 -0.016 0.000 1.096 157 F CA 1.107 59.099 58.000 -0.013 0.000 1.255 157 F CB -0.280 38.759 39.000 0.065 0.000 0.997 157 F HN 0.120 nan 8.300 nan 0.000 0.479 158 A N -0.322 122.466 122.820 -0.053 0.000 2.370 158 A HA 0.226 4.546 4.320 -0.000 0.000 0.238 158 A C 1.107 178.630 177.584 -0.100 0.000 1.289 158 A CA 0.097 52.049 52.037 -0.142 0.000 0.885 158 A CB -0.977 17.861 19.000 -0.269 0.000 0.961 158 A HN 0.178 nan 8.150 nan 0.000 0.499 159 S N -0.056 115.577 115.700 -0.111 0.000 2.596 159 S HA 0.358 4.828 4.470 -0.000 0.000 0.298 159 S C 1.511 176.090 174.600 -0.034 0.000 1.255 159 S CA 1.273 59.440 58.200 -0.054 0.000 1.083 159 S CB 0.035 63.198 63.200 -0.062 0.000 0.837 159 S HN 1.589 nan 8.310 nan 0.000 0.499 160 G N 2.687 111.497 108.800 0.016 0.000 2.232 160 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.226 160 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.226 160 G C 0.221 175.121 174.900 0.001 0.000 0.996 160 G CA -0.060 45.044 45.100 0.007 0.000 0.626 160 G HN 1.234 nan 8.290 nan 0.000 0.509 161 A N 0.497 123.300 122.820 -0.030 0.000 2.407 161 A HA 0.693 5.013 4.320 -0.000 0.000 0.248 161 A C 1.182 178.697 177.584 -0.116 0.000 1.082 161 A CA 0.522 52.477 52.037 -0.136 0.000 0.785 161 A CB 0.373 19.200 19.000 -0.288 0.000 1.020 161 A HN 0.661 nan 8.150 nan 0.000 0.489 162 L N 1.542 122.712 121.223 -0.088 0.000 2.701 162 L HA 0.359 4.699 4.340 -0.000 0.000 0.238 162 L C 0.153 177.083 176.870 0.099 0.000 1.106 162 L CA 0.960 55.843 54.840 0.072 0.000 0.898 162 L CB -0.589 41.511 42.059 0.067 0.000 1.188 162 L HN 0.620 nan 8.230 nan 0.000 0.508 163 I N -0.476 120.049 120.570 -0.076 0.000 2.362 163 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 163 I C -0.956 175.122 176.117 -0.064 0.000 0.994 163 I CA -0.325 61.009 61.300 0.058 0.000 1.158 163 I CB 1.398 39.443 38.000 0.076 0.000 1.315 163 I HN -0.197 nan 8.210 nan 0.000 0.451 164 F N 6.168 126.347 119.950 0.381 0.000 2.482 164 F HA 0.509 5.036 4.527 -0.000 0.000 0.331 164 F C -0.457 175.585 175.800 0.402 0.000 1.115 164 F CA -0.713 57.599 58.000 0.519 0.000 0.955 164 F CB 1.562 40.970 39.000 0.679 0.000 1.136 164 F HN 0.299 nan 8.300 nan 0.000 0.452 165 Y N 2.195 122.681 120.300 0.310 0.000 2.512 165 Y HA 0.825 5.375 4.550 -0.000 0.000 0.348 165 Y C -1.418 174.521 175.900 0.065 0.000 0.990 165 Y CA -1.332 56.803 58.100 0.057 0.000 1.033 165 Y CB 1.791 40.274 38.460 0.039 0.000 1.259 165 Y HN 0.752 nan 8.280 nan 0.000 0.461 166 A N 2.636 125.043 122.820 -0.688 0.000 2.549 166 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 166 A C -0.914 176.247 177.584 -0.704 0.000 1.061 166 A CA -0.360 51.376 52.037 -0.502 0.000 0.690 166 A CB 1.022 20.032 19.000 0.017 0.000 1.287 166 A HN 0.880 nan 8.150 nan 0.000 0.402 167 T N -0.815 113.464 114.554 -0.458 0.000 2.929 167 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 167 T C 1.096 175.676 174.700 -0.200 0.000 1.014 167 T CA 0.057 61.964 62.100 -0.322 0.000 1.051 167 T CB 1.666 70.453 68.868 -0.135 0.000 1.028 167 T HN 1.565 nan 8.240 nan 0.000 0.485 168 A N 0.253 122.926 122.820 -0.244 0.000 2.121 168 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 168 A C 1.786 179.269 177.584 -0.169 0.000 1.154 168 A CA 0.638 52.548 52.037 -0.211 0.000 0.679 168 A CB -1.288 17.565 19.000 -0.244 0.000 0.795 168 A HN 0.958 nan 8.150 nan 0.000 0.458 169 Y N 0.666 120.885 120.300 -0.135 0.000 2.315 169 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 169 Y C 2.971 178.823 175.900 -0.079 0.000 1.154 169 Y CA 1.315 59.370 58.100 -0.075 0.000 1.229 169 Y CB -0.244 38.199 38.460 -0.028 0.000 0.980 169 Y HN 0.544 nan 8.280 nan 0.000 0.540 170 T N -1.965 112.614 114.554 0.041 0.000 3.072 170 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 170 T C 1.564 176.207 174.700 -0.096 0.000 1.127 170 T CA 0.604 62.698 62.100 -0.011 0.000 1.107 170 T CB -0.551 68.304 68.868 -0.021 0.000 0.910 170 T HN 0.351 nan 8.240 nan 0.000 0.513 171 L N 0.938 122.021 121.223 -0.233 0.000 2.275 171 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 171 L C 2.943 179.495 176.870 -0.530 0.000 1.119 171 L CA 1.192 55.757 54.840 -0.458 0.000 0.790 171 L CB -1.090 40.468 42.059 -0.835 0.000 0.919 171 L HN 0.348 nan 8.230 nan 0.000 0.443 172 T N 0.091 114.442 114.554 -0.339 0.000 2.788 172 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 172 T C 2.057 176.744 174.700 -0.022 0.000 1.044 172 T CA 1.349 63.406 62.100 -0.072 0.000 1.139 172 T CB -0.129 68.825 68.868 0.143 0.000 0.867 172 T HN 0.471 nan 8.240 nan 0.000 0.454 173 A N 0.174 122.979 122.820 -0.024 0.000 1.873 173 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 173 A C 1.393 178.960 177.584 -0.029 0.000 1.186 173 A CA 1.474 53.512 52.037 0.002 0.000 0.616 173 A CB -0.150 18.881 19.000 0.052 0.000 0.823 173 A HN 0.488 nan 8.150 nan 0.000 0.442 174 T N -3.713 110.800 114.554 -0.067 0.000 3.401 174 T HA 0.351 4.701 4.350 -0.000 0.000 0.405 174 T C -2.957 171.678 174.700 -0.108 0.000 1.688 174 T CA -0.290 61.761 62.100 -0.080 0.000 1.143 174 T CB 1.244 70.068 68.868 -0.074 0.000 1.526 174 T HN -0.078 nan 8.240 nan 0.000 0.472 175 P HA 0.078 nan 4.420 nan 0.000 0.229 175 P C 1.445 178.690 177.300 -0.091 0.000 1.160 175 P CA 0.298 63.335 63.100 -0.105 0.000 0.777 175 P CB 0.189 31.846 31.700 -0.071 0.000 0.814 176 K N 0.408 120.754 120.400 -0.089 0.000 2.113 176 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 176 K C 1.482 178.005 176.600 -0.129 0.000 1.047 176 K CA 1.395 57.625 56.287 -0.096 0.000 0.928 176 K CB -0.395 32.049 32.500 -0.094 0.000 0.716 176 K HN 0.055 nan 8.250 nan 0.000 0.446 177 N N 0.937 119.548 118.700 -0.150 0.000 2.039 177 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 177 N C 1.857 177.273 175.510 -0.156 0.000 1.044 177 N CA 1.674 54.612 53.050 -0.186 0.000 0.847 177 N CB -0.584 37.810 38.487 -0.155 0.000 1.030 177 N HN 0.291 nan 8.380 nan 0.000 0.422 178 A N 1.389 124.154 122.820 -0.093 0.000 1.933 178 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 178 A C 2.469 179.956 177.584 -0.162 0.000 1.175 178 A CA 0.979 52.982 52.037 -0.057 0.000 0.628 178 A CB -0.793 18.216 19.000 0.016 0.000 0.814 178 A HN 0.220 nan 8.150 nan 0.000 0.444 179 L N -0.529 120.612 121.223 -0.136 0.000 2.046 179 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 179 L C 2.565 179.362 176.870 -0.122 0.000 1.077 179 L CA 1.748 56.509 54.840 -0.132 0.000 0.747 179 L CB -0.574 41.435 42.059 -0.084 0.000 0.896 179 L HN 0.483 nan 8.230 nan 0.000 0.432 180 E N -0.568 119.563 120.200 -0.115 0.000 2.150 180 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 180 E C 2.281 178.876 176.600 -0.009 0.000 0.985 180 E CA 1.068 57.444 56.400 -0.041 0.000 0.814 180 E CB -0.080 29.608 29.700 -0.020 0.000 0.752 180 E HN 0.296 nan 8.360 nan 0.000 0.466 181 V N 1.643 121.437 119.914 -0.199 0.000 2.307 181 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 181 V C 2.391 178.379 176.094 -0.177 0.000 1.045 181 V CA 1.842 64.052 62.300 -0.150 0.000 1.024 181 V CB -0.696 31.083 31.823 -0.074 0.000 0.651 181 V HN 0.304 nan 8.190 nan 0.000 0.449 182 A N 0.657 123.138 122.820 -0.563 0.000 1.877 182 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 182 A C 2.448 179.864 177.584 -0.279 0.000 1.186 182 A CA 2.004 53.565 52.037 -0.794 0.000 0.620 182 A CB -1.370 17.036 19.000 -0.991 0.000 0.822 182 A HN 0.521 nan 8.150 nan 0.000 0.443 183 G N -1.702 107.019 108.800 -0.132 0.000 2.440 183 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 183 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 183 G C 1.576 176.454 174.900 -0.036 0.000 1.154 183 G CA 1.403 46.451 45.100 -0.086 0.000 0.767 183 G HN 0.615 nan 8.290 nan 0.000 0.552 184 Y N 1.912 122.165 120.300 -0.079 0.000 2.200 184 Y HA 0.118 4.668 4.550 0.000 0.000 0.290 184 Y C 2.881 178.652 175.900 -0.215 0.000 1.137 184 Y CA 1.209 59.252 58.100 -0.097 0.000 1.163 184 Y CB -0.385 38.084 38.460 0.016 0.000 0.988 184 Y HN 0.241 nan 8.280 nan 0.000 0.518 185 A N -0.700 121.916 122.820 -0.340 0.000 1.933 185 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 185 A C 2.014 179.451 177.584 -0.244 0.000 1.175 185 A CA 1.941 53.713 52.037 -0.441 0.000 0.628 185 A CB -1.341 17.502 19.000 -0.263 0.000 0.814 185 A HN 0.753 nan 8.150 nan 0.000 0.444 186 H N -0.533 118.362 119.070 -0.292 0.000 2.387 186 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 186 H C 1.978 177.157 175.328 -0.249 0.000 1.099 186 H CA 1.772 57.646 56.048 -0.290 0.000 1.315 186 H CB -0.234 29.214 29.762 -0.524 0.000 1.380 186 H HN 0.386 nan 8.280 nan 0.000 0.513 187 G N -0.668 108.032 108.800 -0.166 0.000 2.920 187 G HA2 0.093 4.053 3.960 -0.000 0.000 0.208 187 G HA3 0.093 4.053 3.960 -0.000 0.000 0.208 187 G C 0.085 174.838 174.900 -0.246 0.000 1.159 187 G CA -0.021 44.975 45.100 -0.172 0.000 0.784 187 G HN 0.256 nan 8.290 nan 0.000 0.535 188 I N 2.337 122.726 120.570 -0.301 0.000 2.354 188 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 188 I C -2.005 174.028 176.117 -0.139 0.000 0.989 188 I CA -2.570 58.590 61.300 -0.234 0.000 1.188 188 I CB 2.403 40.253 38.000 -0.251 0.000 1.342 188 I HN -0.118 nan 8.210 nan 0.000 0.457 189 P HA 0.179 nan 4.420 nan 0.000 0.276 189 P C -0.601 176.683 177.300 -0.027 0.000 1.235 189 P CA 0.102 63.161 63.100 -0.068 0.000 0.772 189 P CB 0.596 32.263 31.700 -0.056 0.000 0.871 190 N N -0.945 117.748 118.700 -0.012 0.000 2.984 190 N HA -0.167 4.573 4.740 -0.000 0.000 0.227 190 N C -0.021 175.528 175.510 0.065 0.000 0.903 190 N CA 0.903 53.965 53.050 0.020 0.000 0.995 190 N CB -1.690 36.805 38.487 0.014 0.000 1.065 190 N HN 0.630 nan 8.380 nan 0.000 0.585 191 A N 0.647 123.516 122.820 0.081 0.000 2.310 191 A HA 0.770 5.090 4.320 -0.000 0.000 0.299 191 A C 0.229 177.943 177.584 0.216 0.000 1.147 191 A CA -0.500 51.659 52.037 0.203 0.000 0.818 191 A CB 0.421 19.554 19.000 0.222 0.000 1.096 191 A HN 0.407 nan 8.150 nan 0.000 0.495 192 I N -1.146 119.623 120.570 0.332 0.000 2.647 192 I HA 0.748 4.918 4.170 -0.000 0.000 0.295 192 I C -0.946 175.455 176.117 0.473 0.000 1.078 192 I CA -0.769 60.716 61.300 0.307 0.000 1.048 192 I CB 1.983 40.112 38.000 0.215 0.000 1.239 192 I HN 0.563 nan 8.210 nan 0.000 0.421 193 F N 4.745 124.851 119.950 0.259 0.000 2.420 193 F HA 0.726 5.253 4.527 -0.000 0.000 0.342 193 F C 0.012 175.968 175.800 0.260 0.000 1.113 193 F CA -0.116 58.063 58.000 0.299 0.000 1.059 193 F CB 1.526 40.654 39.000 0.213 0.000 1.128 193 F HN 0.766 nan 8.300 nan 0.000 0.475 194 T N 5.091 119.369 114.554 -0.460 0.000 2.863 194 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 194 T C -1.417 172.963 174.700 -0.533 0.000 1.009 194 T CA -0.802 61.144 62.100 -0.257 0.000 0.989 194 T CB 1.870 70.865 68.868 0.211 0.000 1.004 194 T HN 0.699 nan 8.240 nan 0.000 0.455 195 L N 1.675 122.759 121.223 -0.232 0.000 2.409 195 L HA 0.702 5.042 4.340 -0.000 0.000 0.262 195 L C -1.127 175.779 176.870 0.060 0.000 0.992 195 L CA -0.649 54.070 54.840 -0.201 0.000 0.817 195 L CB 2.376 44.353 42.059 -0.136 0.000 1.350 195 L HN 0.952 nan 8.230 nan 0.000 0.411 196 N N 2.528 121.216 118.700 -0.020 0.000 2.372 196 N HA 0.413 5.153 4.740 -0.000 0.000 0.291 196 N C 0.558 175.977 175.510 -0.150 0.000 1.024 196 N CA -0.633 52.438 53.050 0.034 0.000 0.873 196 N CB 1.323 39.850 38.487 0.067 0.000 1.206 196 N HN 0.780 nan 8.380 nan 0.000 0.486 197 L N 2.080 123.183 121.223 -0.200 0.000 2.362 197 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 197 L C 1.330 177.968 176.870 -0.388 0.000 1.134 197 L CA 0.385 55.044 54.840 -0.303 0.000 0.807 197 L CB -0.476 41.342 42.059 -0.403 0.000 0.927 197 L HN 0.755 nan 8.230 nan 0.000 0.447 198 S N -1.130 114.328 115.700 -0.404 0.000 1.971 198 S HA -0.327 4.143 4.470 -0.000 0.000 0.213 198 S C 0.521 174.740 174.600 -0.635 0.000 1.054 198 S CA 1.700 59.497 58.200 -0.671 0.000 1.702 198 S CB -0.836 61.589 63.200 -1.291 0.000 2.322 198 S HN 0.764 nan 8.310 nan 0.000 0.569 199 A N -0.858 121.612 122.820 -0.584 0.000 2.583 199 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 199 A C -2.731 174.605 177.584 -0.414 0.000 1.045 199 A CA -0.577 51.219 52.037 -0.401 0.000 0.672 199 A CB 0.315 19.116 19.000 -0.331 0.000 1.283 199 A HN 0.011 nan 8.150 nan 0.000 0.419 200 P HA -0.144 nan 4.420 nan 0.000 0.215 200 P C 1.496 178.603 177.300 -0.323 0.000 1.157 200 P CA 2.310 65.138 63.100 -0.454 0.000 0.874 200 P CB -0.232 31.154 31.700 -0.523 0.000 0.790 201 F N -0.893 118.965 119.950 -0.153 0.000 2.154 201 F HA -0.240 4.287 4.527 0.000 0.000 0.301 201 F C 1.863 177.614 175.800 -0.080 0.000 1.087 201 F CA 0.875 58.821 58.000 -0.091 0.000 1.274 201 F CB -1.949 37.040 39.000 -0.019 0.000 1.009 201 F HN -0.079 nan 8.300 nan 0.000 0.485 202 C N 0.726 119.605 119.300 -0.702 0.000 2.432 202 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 202 C C 2.964 177.906 174.990 -0.079 0.000 1.249 202 C CA 1.040 59.890 59.018 -0.280 0.000 1.725 202 C CB -1.122 26.365 27.740 -0.421 0.000 2.028 202 C HN 0.512 nan 8.230 nan 0.000 0.477 203 V N 0.971 120.785 119.914 -0.166 0.000 2.343 203 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 203 V C 2.550 178.628 176.094 -0.026 0.000 1.051 203 V CA 1.863 64.115 62.300 -0.081 0.000 1.036 203 V CB -0.661 31.102 31.823 -0.101 0.000 0.654 203 V HN 0.541 nan 8.190 nan 0.000 0.451 204 E N -0.168 119.998 120.200 -0.056 0.000 2.072 204 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 204 E C 2.085 178.629 176.600 -0.093 0.000 0.985 204 E CA 1.079 57.467 56.400 -0.020 0.000 0.801 204 E CB -0.183 29.522 29.700 0.009 0.000 0.750 204 E HN 0.384 nan 8.360 nan 0.000 0.452 205 L N -0.656 120.420 121.223 -0.246 0.000 2.270 205 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 205 L C 1.026 177.560 176.870 -0.561 0.000 1.104 205 L CA 1.055 55.607 54.840 -0.480 0.000 0.804 205 L CB -0.320 41.183 42.059 -0.928 0.000 0.937 205 L HN 0.128 nan 8.230 nan 0.000 0.450 206 Y N -0.003 120.320 120.300 0.039 0.000 2.833 206 Y HA 0.136 4.686 4.550 -0.000 0.000 0.339 206 Y C 1.674 177.595 175.900 0.034 0.000 1.032 206 Y CA -0.881 57.235 58.100 0.028 0.000 1.450 206 Y CB -0.227 38.239 38.460 0.010 0.000 1.296 206 Y HN 0.018 nan 8.280 nan 0.000 0.535 207 K N -0.108 120.365 120.400 0.121 0.000 2.001 207 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 207 K C 0.791 177.484 176.600 0.155 0.000 1.050 207 K CA 2.167 58.548 56.287 0.156 0.000 0.934 207 K CB -0.801 31.752 32.500 0.088 0.000 0.718 207 K HN 0.381 nan 8.250 nan 0.000 0.443 208 D N 1.692 122.152 120.400 0.100 0.000 2.104 208 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 208 D C 2.072 178.414 176.300 0.071 0.000 0.994 208 D CA 1.840 55.885 54.000 0.074 0.000 0.830 208 D CB -0.312 40.515 40.800 0.045 0.000 0.959 208 D HN 0.429 nan 8.370 nan 0.000 0.452 209 A N 1.233 124.103 122.820 0.083 0.000 1.902 209 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 209 A C 2.334 179.942 177.584 0.041 0.000 1.181 209 A CA 1.207 53.274 52.037 0.051 0.000 0.623 209 A CB -0.627 18.406 19.000 0.056 0.000 0.818 209 A HN 0.099 nan 8.150 nan 0.000 0.443 210 M N -1.120 118.523 119.600 0.073 0.000 2.108 210 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 210 M C 2.524 178.837 176.300 0.020 0.000 1.066 210 M CA 2.173 57.497 55.300 0.041 0.000 1.107 210 M CB -0.333 32.290 32.600 0.039 0.000 1.356 210 M HN 0.694 nan 8.290 nan 0.000 0.406 211 Q N -0.108 119.730 119.800 0.063 0.000 2.045 211 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 211 Q C 1.774 177.772 176.000 -0.003 0.000 0.991 211 Q CA 2.719 58.562 55.803 0.066 0.000 0.851 211 Q CB 0.008 28.839 28.738 0.155 0.000 0.911 211 Q HN 0.518 nan 8.270 nan 0.000 0.418 212 S N 0.461 116.146 115.700 -0.026 0.000 2.402 212 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 212 S C 1.759 176.272 174.600 -0.145 0.000 1.021 212 S CA 0.889 59.027 58.200 -0.102 0.000 0.974 212 S CB -0.253 62.887 63.200 -0.099 0.000 0.800 212 S HN 0.297 nan 8.310 nan 0.000 0.484 213 L N 1.806 122.990 121.223 -0.064 0.000 2.072 213 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 213 L C 2.049 178.948 176.870 0.048 0.000 1.079 213 L CA 1.328 56.158 54.840 -0.018 0.000 0.752 213 L CB -0.804 41.280 42.059 0.040 0.000 0.906 213 L HN 0.272 nan 8.230 nan 0.000 0.436 214 L N -1.472 119.769 121.223 0.029 0.000 2.043 214 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 214 L C 2.493 179.399 176.870 0.060 0.000 1.075 214 L CA 1.044 55.913 54.840 0.048 0.000 0.752 214 L CB -0.641 41.411 42.059 -0.011 0.000 0.891 214 L HN 0.282 nan 8.230 nan 0.000 0.432 215 L N -0.611 120.605 121.223 -0.012 0.000 2.129 215 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 215 L C 2.021 178.964 176.870 0.121 0.000 1.087 215 L CA 1.530 56.362 54.840 -0.013 0.000 0.757 215 L CB -0.754 41.206 42.059 -0.165 0.000 0.896 215 L HN 0.461 nan 8.230 nan 0.000 0.434 216 H N -1.375 117.739 119.070 0.073 0.000 2.520 216 H HA 0.185 4.741 4.556 -0.000 0.000 0.284 216 H C 0.141 175.612 175.328 0.239 0.000 1.037 216 H CA -0.220 55.900 56.048 0.119 0.000 1.168 216 H CB 0.064 29.815 29.762 -0.017 0.000 1.497 216 H HN 0.070 nan 8.280 nan 0.000 0.547 217 T N 0.909 115.685 114.554 0.369 0.000 2.845 217 T HA 0.157 4.507 4.350 -0.000 0.000 0.288 217 T C 1.287 176.129 174.700 0.236 0.000 0.980 217 T CA -0.548 61.795 62.100 0.405 0.000 1.071 217 T CB 1.429 70.466 68.868 0.281 0.000 0.941 217 T HN 0.336 nan 8.240 nan 0.000 0.487 218 N N 1.807 120.631 118.700 0.208 0.000 2.368 218 N HA 0.175 4.915 4.740 -0.000 0.000 0.178 218 N C 0.115 175.645 175.510 0.032 0.000 1.021 218 N CA 0.678 53.801 53.050 0.122 0.000 0.875 218 N CB 0.686 39.256 38.487 0.138 0.000 1.020 218 N HN 0.520 nan 8.380 nan 0.000 0.433 219 I N 1.816 122.362 120.570 -0.040 0.000 2.447 219 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 219 I C -1.273 174.641 176.117 -0.339 0.000 1.023 219 I CA -0.810 60.352 61.300 -0.229 0.000 1.083 219 I CB 2.563 40.364 38.000 -0.331 0.000 1.245 219 I HN -0.134 nan 8.210 nan 0.000 0.434 220 L N 7.408 128.445 121.223 -0.310 0.000 2.296 220 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 220 L C -1.375 175.348 176.870 -0.245 0.000 1.023 220 L CA 0.110 54.835 54.840 -0.192 0.000 0.812 220 L CB 0.998 43.056 42.059 -0.000 0.000 1.223 220 L HN 0.265 nan 8.230 nan 0.000 0.421 221 F N 3.140 123.100 119.950 0.016 0.000 2.507 221 F HA 0.900 5.427 4.527 0.000 0.000 0.327 221 F C 0.848 176.638 175.800 -0.018 0.000 1.068 221 F CA -0.081 57.940 58.000 0.035 0.000 0.965 221 F CB 2.311 41.317 39.000 0.010 0.000 1.192 221 F HN 0.640 nan 8.300 nan 0.000 0.476 222 G N 1.005 109.976 108.800 0.285 0.000 2.356 222 G HA2 0.256 4.216 3.960 -0.000 0.000 0.294 222 G HA3 0.256 4.216 3.960 -0.000 0.000 0.294 222 G C -2.235 172.782 174.900 0.195 0.000 1.423 222 G CA -1.249 43.891 45.100 0.067 0.000 0.806 222 G HN 0.797 nan 8.290 nan 0.000 0.527 223 N N -0.961 117.797 118.700 0.097 0.000 2.502 223 N HA 0.309 5.049 4.740 -0.000 0.000 0.280 223 N C 0.709 176.338 175.510 0.198 0.000 1.223 223 N CA -0.402 52.710 53.050 0.103 0.000 0.966 223 N CB 2.683 41.189 38.487 0.031 0.000 1.203 223 N HN 0.572 nan 8.380 nan 0.000 0.565 224 E N 0.145 120.423 120.200 0.129 0.000 2.097 224 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 224 E C 1.773 178.467 176.600 0.157 0.000 1.000 224 E CA 1.748 58.228 56.400 0.134 0.000 0.804 224 E CB -0.020 29.712 29.700 0.053 0.000 0.740 224 E HN 0.746 nan 8.360 nan 0.000 0.454 225 E N 0.749 121.022 120.200 0.121 0.000 2.058 225 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 225 E C 1.720 178.433 176.600 0.188 0.000 0.997 225 E CA 1.689 58.178 56.400 0.148 0.000 0.801 225 E CB -0.283 29.482 29.700 0.109 0.000 0.746 225 E HN 0.367 nan 8.360 nan 0.000 0.450 226 E N -0.008 120.234 120.200 0.071 0.000 2.058 226 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 226 E C 1.995 178.570 176.600 -0.041 0.000 0.997 226 E CA 1.623 57.991 56.400 -0.055 0.000 0.801 226 E CB -0.343 29.235 29.700 -0.204 0.000 0.746 226 E HN 0.282 nan 8.360 nan 0.000 0.450 227 F N 0.872 120.843 119.950 0.035 0.000 2.216 227 F HA -0.135 4.392 4.527 0.000 0.000 0.300 227 F C 2.371 178.195 175.800 0.039 0.000 1.085 227 F CA 0.954 58.968 58.000 0.022 0.000 1.326 227 F CB -0.506 38.494 39.000 0.000 0.000 1.027 227 F HN 0.015 nan 8.300 nan 0.000 0.497 228 A N -0.307 122.647 122.820 0.224 0.000 1.883 228 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 228 A C 1.842 179.451 177.584 0.041 0.000 1.186 228 A CA 2.246 54.343 52.037 0.101 0.000 0.624 228 A CB -1.177 17.854 19.000 0.052 0.000 0.822 228 A HN 0.444 nan 8.150 nan 0.000 0.444 229 H N -1.369 117.726 119.070 0.041 0.000 2.389 229 H HA -0.025 4.531 4.556 0.000 0.000 0.299 229 H C 1.856 177.207 175.328 0.038 0.000 1.081 229 H CA 1.460 57.525 56.048 0.028 0.000 1.345 229 H CB -0.186 29.577 29.762 0.002 0.000 1.393 229 H HN 0.403 nan 8.280 nan 0.000 0.520 230 L N 0.288 121.594 121.223 0.138 0.000 2.083 230 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 230 L C 2.316 179.260 176.870 0.123 0.000 1.083 230 L CA 1.534 56.420 54.840 0.078 0.000 0.752 230 L CB -0.674 41.370 42.059 -0.025 0.000 0.899 230 L HN 0.273 nan 8.230 nan 0.000 0.433 231 A N -0.610 122.285 122.820 0.125 0.000 1.858 231 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 231 A C 2.439 180.082 177.584 0.097 0.000 1.190 231 A CA 1.873 53.975 52.037 0.109 0.000 0.617 231 A CB -0.656 18.395 19.000 0.084 0.000 0.827 231 A HN 0.399 nan 8.150 nan 0.000 0.443 232 K N 0.041 120.479 120.400 0.063 0.000 1.991 232 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 232 K C 1.941 178.580 176.600 0.066 0.000 1.049 232 K CA 1.977 58.286 56.287 0.037 0.000 0.932 232 K CB -0.653 31.837 32.500 -0.016 0.000 0.717 232 K HN 0.237 nan 8.250 nan 0.000 0.441 233 V N 1.631 121.614 119.914 0.115 0.000 2.380 233 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 233 V C 1.931 178.059 176.094 0.057 0.000 1.063 233 V CA 1.637 64.010 62.300 0.123 0.000 1.055 233 V CB -0.651 31.308 31.823 0.228 0.000 0.657 233 V HN 0.366 nan 8.190 nan 0.000 0.455 234 H N -0.610 118.475 119.070 0.025 0.000 3.310 234 H HA 0.255 4.811 4.556 -0.000 0.000 0.176 234 H C 0.814 176.153 175.328 0.019 0.000 1.558 234 H CA -0.158 55.904 56.048 0.023 0.000 1.693 234 H CB 0.246 30.025 29.762 0.028 0.000 1.226 234 H HN 0.309 nan 8.280 nan 0.000 0.938 235 N N 0.571 119.358 118.700 0.145 0.000 2.077 235 N HA -0.035 4.705 4.740 -0.000 0.000 0.236 235 N C 1.908 177.459 175.510 0.069 0.000 1.060 235 N CA 0.712 53.806 53.050 0.073 0.000 1.130 235 N CB -0.887 37.636 38.487 0.061 0.000 1.478 235 N HN 0.581 nan 8.380 nan 0.000 0.586 236 L N -0.953 120.306 121.223 0.061 0.000 2.813 236 L HA -0.384 3.956 4.340 -0.000 0.000 0.202 236 L C 0.997 177.889 176.870 0.036 0.000 1.590 236 L CA 2.518 57.385 54.840 0.046 0.000 0.767 236 L CB -2.653 39.440 42.059 0.057 0.000 1.228 236 L HN 0.398 nan 8.230 nan 0.000 0.411 242 V N 1.123 120.995 119.914 -0.069 0.000 2.282 242 V HA 0.119 4.239 4.120 -0.000 0.000 0.249 242 V C 2.759 178.812 176.094 -0.068 0.000 1.057 242 V CA 4.449 66.708 62.300 -0.068 0.000 1.032 242 V CB -1.534 30.261 31.823 -0.047 0.000 0.645 242 V HN 1.475 nan 8.190 nan 0.000 0.447 243 A N -0.376 122.414 122.820 -0.050 0.000 1.873 243 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 243 A C 2.550 180.106 177.584 -0.045 0.000 1.186 243 A CA 3.195 55.209 52.037 -0.038 0.000 0.616 243 A CB -0.955 18.032 19.000 -0.022 0.000 0.823 243 A HN 1.500 nan 8.150 nan 0.000 0.442 244 L N -0.761 120.431 121.223 -0.053 0.000 2.013 244 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 244 L C 3.051 179.849 176.870 -0.120 0.000 1.073 244 L CA 3.378 58.189 54.840 -0.048 0.000 0.753 244 L CB -2.161 39.871 42.059 -0.045 0.000 0.890 244 L HN 0.711 nan 8.230 nan 0.000 0.432 245 S N -0.400 115.168 115.700 -0.220 0.000 2.356 245 S HA 0.052 4.522 4.470 -0.000 0.000 0.223 245 S C 2.458 176.961 174.600 -0.161 0.000 1.032 245 S CA 3.054 61.063 58.200 -0.318 0.000 1.005 245 S CB -1.124 61.892 63.200 -0.307 0.000 0.867 245 S HN 1.497 nan 8.310 nan 0.000 0.449 246 V N 0.794 120.652 119.914 -0.095 0.000 2.515 246 V HA 0.250 4.370 4.120 -0.000 0.000 0.250 246 V C 2.756 178.835 176.094 -0.026 0.000 1.058 246 V CA 2.395 64.666 62.300 -0.049 0.000 1.064 246 V CB -1.417 30.385 31.823 -0.034 0.000 0.675 246 V HN 0.649 nan 8.190 nan 0.000 0.461 247 A N 0.927 123.734 122.820 -0.022 0.000 1.841 247 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 247 A C 2.324 179.923 177.584 0.026 0.000 1.199 247 A CA 2.868 54.910 52.037 0.008 0.000 0.621 247 A CB -1.530 17.482 19.000 0.019 0.000 0.835 247 A HN 1.110 nan 8.150 nan 0.000 0.445 248 N N -0.301 118.423 118.700 0.040 0.000 2.184 248 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 248 N C 1.989 177.532 175.510 0.056 0.000 1.011 248 N CA 3.221 56.323 53.050 0.087 0.000 0.867 248 N CB -1.162 37.463 38.487 0.229 0.000 0.993 248 N HN 0.928 nan 8.380 nan 0.000 0.433 249 K N -0.368 120.048 120.400 0.027 0.000 2.280 249 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 249 K C 2.340 178.958 176.600 0.029 0.000 1.047 249 K CA 1.921 58.223 56.287 0.025 0.000 0.942 249 K CB -1.559 30.947 32.500 0.008 0.000 0.739 249 K HN 0.946 nan 8.250 nan 0.000 0.457 250 E N -0.534 119.683 120.200 0.029 0.000 2.072 250 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 250 E C 2.291 178.912 176.600 0.034 0.000 0.982 250 E CA 1.793 58.212 56.400 0.031 0.000 0.803 250 E CB -1.652 28.067 29.700 0.032 0.000 0.755 250 E HN 1.037 nan 8.360 nan 0.000 0.453 251 H N -0.513 118.575 119.070 0.030 0.000 2.426 251 H HA 0.291 4.847 4.556 -0.000 0.000 0.298 251 H C 2.522 177.863 175.328 0.022 0.000 1.107 251 H CA 2.935 58.992 56.048 0.016 0.000 1.298 251 H CB -0.517 29.229 29.762 -0.026 0.000 1.377 251 H HN 0.725 nan 8.280 nan 0.000 0.519 252 A N 0.308 123.148 122.820 0.034 0.000 2.081 252 A HA 0.511 4.831 4.320 -0.000 0.000 0.214 252 A C 1.937 179.556 177.584 0.059 0.000 1.158 252 A CA 0.960 53.028 52.037 0.052 0.000 0.724 252 A CB -0.737 18.300 19.000 0.061 0.000 0.826 252 A HN 1.115 nan 8.150 nan 0.000 0.463 270 G N 0.847 109.649 108.800 0.004 0.000 2.671 270 G HA2 0.680 4.640 3.960 -0.000 0.000 0.318 270 G HA3 0.680 4.640 3.960 -0.000 0.000 0.318 270 G C 0.117 175.022 174.900 0.009 0.000 1.250 270 G CA -0.309 44.797 45.100 0.010 0.000 1.028 270 G HN 0.944 nan 8.290 nan 0.000 0.501 271 A N 2.954 125.780 122.820 0.010 0.000 2.366 271 A HA 0.653 4.973 4.320 -0.000 0.000 0.272 271 A C 0.955 178.557 177.584 0.031 0.000 1.135 271 A CA -0.275 51.768 52.037 0.010 0.000 0.804 271 A CB 0.209 19.207 19.000 -0.003 0.000 1.064 271 A HN 0.596 nan 8.150 nan 0.000 0.499 272 T N 3.777 118.354 114.554 0.038 0.000 2.849 272 T HA 0.117 4.467 4.350 -0.000 0.000 0.289 272 T C 0.019 174.752 174.700 0.054 0.000 1.010 272 T CA 0.685 62.813 62.100 0.048 0.000 1.161 272 T CB -0.118 68.786 68.868 0.059 0.000 0.989 272 T HN 0.466 nan 8.240 nan 0.000 0.523 273 K N 3.358 123.785 120.400 0.046 0.000 2.664 273 K HA 0.461 4.781 4.320 -0.000 0.000 0.234 273 K C -1.243 175.374 176.600 0.029 0.000 0.980 273 K CA -0.667 55.646 56.287 0.043 0.000 0.996 273 K CB 1.860 34.388 32.500 0.046 0.000 1.190 273 K HN 0.410 nan 8.250 nan 0.000 0.479 274 L N 1.678 122.905 121.223 0.007 0.000 2.445 274 L HA 0.570 4.910 4.340 -0.000 0.000 0.262 274 L C -1.551 175.280 176.870 -0.064 0.000 0.974 274 L CA -0.788 54.046 54.840 -0.010 0.000 0.822 274 L CB 2.322 44.385 42.059 0.008 0.000 1.339 274 L HN 0.220 nan 8.230 nan 0.000 0.409 275 V N 4.755 124.638 119.914 -0.052 0.000 2.495 275 V HA 0.642 4.762 4.120 -0.000 0.000 0.298 275 V C -0.815 175.229 176.094 -0.084 0.000 1.031 275 V CA -0.610 61.656 62.300 -0.057 0.000 0.871 275 V CB 2.016 33.809 31.823 -0.049 0.000 0.988 275 V HN 0.531 nan 8.190 nan 0.000 0.432 276 V N 5.993 125.859 119.914 -0.080 0.000 2.407 276 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 276 V C -0.172 175.977 176.094 0.091 0.000 1.018 276 V CA -0.383 61.916 62.300 -0.002 0.000 0.842 276 V CB 1.611 33.431 31.823 -0.005 0.000 0.996 276 V HN 0.888 nan 8.190 nan 0.000 0.426 277 M N 5.646 125.231 119.600 -0.026 0.000 2.114 277 M HA 0.503 4.983 4.480 -0.000 0.000 0.332 277 M C 0.124 176.389 176.300 -0.057 0.000 1.014 277 M CA -0.243 55.047 55.300 -0.015 0.000 0.956 277 M CB 1.600 34.037 32.600 -0.271 0.000 1.551 277 M HN 0.830 nan 8.290 nan 0.000 0.427 278 T N 2.672 117.176 114.554 -0.083 0.000 2.922 278 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 278 T C -0.148 174.489 174.700 -0.106 0.000 1.005 278 T CA -0.831 61.139 62.100 -0.217 0.000 1.061 278 T CB 0.923 69.534 68.868 -0.430 0.000 1.007 278 T HN 0.857 nan 8.240 nan 0.000 0.502 279 R N 1.755 122.187 120.500 -0.113 0.000 2.627 279 R HA 0.461 4.801 4.340 -0.000 0.000 0.251 279 R C 1.016 177.251 176.300 -0.108 0.000 1.524 279 R CA -0.565 55.483 56.100 -0.087 0.000 1.606 279 R CB 0.072 30.318 30.300 -0.090 0.000 1.396 279 R HN 1.081 nan 8.270 nan 0.000 0.724 280 G N 2.892 111.654 108.800 -0.063 0.000 2.685 280 G HA2 -0.502 3.458 3.960 -0.000 0.000 0.329 280 G HA3 -0.502 3.458 3.960 -0.000 0.000 0.329 280 G C 0.744 175.641 174.900 -0.004 0.000 1.271 280 G CA 1.233 46.325 45.100 -0.014 0.000 1.003 280 G HN 0.922 nan 8.290 nan 0.000 0.549 281 H N 1.516 120.599 119.070 0.021 0.000 2.551 281 H HA 0.354 4.910 4.556 -0.000 0.000 0.266 281 H C 1.075 176.417 175.328 0.024 0.000 0.977 281 H CA 0.597 56.660 56.048 0.027 0.000 1.163 281 H CB -0.225 29.554 29.762 0.028 0.000 1.381 281 H HN 0.393 nan 8.280 nan 0.000 0.581 282 N N 2.507 120.942 118.700 -0.442 0.000 2.467 282 N HA 0.118 4.858 4.740 -0.000 0.000 0.262 282 N C -2.452 173.004 175.510 -0.090 0.000 1.234 282 N CA -1.566 51.327 53.050 -0.261 0.000 0.952 282 N CB 0.519 38.843 38.487 -0.272 0.000 1.158 282 N HN 0.218 nan 8.380 nan 0.000 0.463 283 P HA -0.019 nan 4.420 nan 0.000 0.265 283 P C -0.195 177.102 177.300 -0.005 0.000 1.187 283 P CA -0.007 63.096 63.100 0.005 0.000 0.766 283 P CB 0.468 32.179 31.700 0.018 0.000 0.820 284 V N 4.702 124.633 119.914 0.029 0.000 2.530 284 V HA 0.139 4.259 4.120 -0.000 0.000 0.282 284 V C 0.641 176.765 176.094 0.050 0.000 1.048 284 V CA -0.010 62.306 62.300 0.027 0.000 0.997 284 V CB 0.270 32.152 31.823 0.098 0.000 0.987 284 V HN 0.344 nan 8.190 nan 0.000 0.477 285 I N 4.420 124.997 120.570 0.012 0.000 2.362 285 I HA 0.651 4.821 4.170 -0.000 0.000 0.289 285 I C 0.203 176.329 176.117 0.015 0.000 0.994 285 I CA -0.309 60.996 61.300 0.007 0.000 1.158 285 I CB 1.427 39.393 38.000 -0.057 0.000 1.315 285 I HN 0.662 nan 8.210 nan 0.000 0.451 286 A N 5.451 128.316 122.820 0.075 0.000 2.332 286 A HA 0.841 5.161 4.320 -0.000 0.000 0.300 286 A C -0.428 177.209 177.584 0.089 0.000 1.153 286 A CA -0.527 51.563 52.037 0.088 0.000 0.764 286 A CB 1.355 20.452 19.000 0.162 0.000 1.174 286 A HN 0.813 nan 8.150 nan 0.000 0.467 287 A N 2.328 125.163 122.820 0.024 0.000 2.303 287 A HA 0.746 5.066 4.320 -0.000 0.000 0.320 287 A C -0.361 177.242 177.584 0.032 0.000 1.192 287 A CA -0.424 51.625 52.037 0.020 0.000 0.821 287 A CB 0.761 19.741 19.000 -0.033 0.000 1.188 287 A HN 0.877 nan 8.150 nan 0.000 0.492 288 E N 1.884 122.116 120.200 0.053 0.000 2.266 288 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 288 E C -0.965 175.658 176.600 0.038 0.000 0.879 288 E CA -0.527 55.904 56.400 0.050 0.000 0.762 288 E CB 1.436 31.183 29.700 0.078 0.000 1.199 288 E HN 0.676 nan 8.360 nan 0.000 0.422 289 Q N 3.110 122.929 119.800 0.032 0.000 2.372 289 Q HA 0.265 4.605 4.340 -0.000 0.000 0.259 289 Q C -0.710 175.308 176.000 0.030 0.000 0.993 289 Q CA -0.585 55.234 55.803 0.027 0.000 0.854 289 Q CB 1.117 29.870 28.738 0.026 0.000 1.231 289 Q HN 0.711 nan 8.270 nan 0.000 0.462 290 T N 0.260 114.830 114.554 0.027 0.000 2.788 290 T HA 0.426 4.776 4.350 -0.000 0.000 0.280 290 T C 1.368 176.081 174.700 0.021 0.000 0.984 290 T CA -0.124 61.991 62.100 0.026 0.000 0.972 290 T CB 1.102 69.984 68.868 0.024 0.000 1.039 290 T HN 0.645 nan 8.240 nan 0.000 0.530 291 A N 1.381 124.213 122.820 0.019 0.000 1.927 291 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 291 A C 1.869 179.461 177.584 0.014 0.000 1.185 291 A CA 2.337 54.383 52.037 0.015 0.000 0.639 291 A CB -1.352 17.655 19.000 0.012 0.000 0.820 291 A HN 1.011 nan 8.150 nan 0.000 0.451 292 D N -2.963 117.444 120.400 0.012 0.000 2.347 292 D HA 0.302 4.942 4.640 -0.000 0.000 0.215 292 D C 1.225 177.532 176.300 0.011 0.000 0.976 292 D CA 1.210 55.216 54.000 0.010 0.000 0.884 292 D CB -0.363 40.442 40.800 0.008 0.000 0.915 292 D HN 0.936 nan 8.370 nan 0.000 0.526 293 G N -0.852 107.956 108.800 0.013 0.000 2.192 293 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.193 293 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.193 293 G C 0.286 175.192 174.900 0.011 0.000 0.999 293 G CA 0.024 45.132 45.100 0.013 0.000 0.659 293 G HN 0.418 nan 8.290 nan 0.000 0.503 294 T N 1.244 115.804 114.554 0.010 0.000 2.870 294 T HA 0.475 4.825 4.350 -0.000 0.000 0.300 294 T C 0.367 175.072 174.700 0.008 0.000 0.989 294 T CA -0.115 61.989 62.100 0.006 0.000 1.139 294 T CB 2.604 71.475 68.868 0.005 0.000 0.920 294 T HN 0.419 nan 8.240 nan 0.000 0.537 295 V N 4.503 124.419 119.914 0.003 0.000 2.364 295 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 295 V C 0.140 176.232 176.094 -0.004 0.000 1.036 295 V CA -0.574 61.728 62.300 0.003 0.000 0.880 295 V CB 1.354 33.176 31.823 -0.002 0.000 0.991 295 V HN 0.758 nan 8.190 nan 0.000 0.460 296 V N 7.318 127.237 119.914 0.008 0.000 2.459 296 V HA 0.752 4.872 4.120 -0.000 0.000 0.295 296 V C -0.613 175.480 176.094 -0.001 0.000 1.029 296 V CA -0.137 62.156 62.300 -0.012 0.000 0.874 296 V CB 1.966 33.783 31.823 -0.010 0.000 0.985 296 V HN 0.544 nan 8.190 nan 0.000 0.438 297 V N 6.185 126.058 119.914 -0.069 0.000 2.628 297 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 297 V C -0.909 175.102 176.094 -0.139 0.000 1.045 297 V CA -0.537 61.741 62.300 -0.038 0.000 0.905 297 V CB 1.995 33.793 31.823 -0.042 0.000 0.997 297 V HN 1.069 nan 8.190 nan 0.000 0.436 298 H N 1.789 120.867 119.070 0.013 0.000 2.589 298 H HA 0.518 5.074 4.556 0.000 0.000 0.351 298 H C -0.750 174.593 175.328 0.025 0.000 1.074 298 H CA -0.510 55.553 56.048 0.024 0.000 1.203 298 H CB 1.686 31.474 29.762 0.044 0.000 1.558 298 H HN 0.624 nan 8.280 nan 0.000 0.522 299 E N 3.035 123.311 120.200 0.127 0.000 2.149 299 E HA 0.304 4.654 4.350 -0.000 0.000 0.255 299 E C -0.851 175.808 176.600 0.099 0.000 0.888 299 E CA -0.607 55.842 56.400 0.082 0.000 0.742 299 E CB 1.899 31.620 29.700 0.036 0.000 1.164 299 E HN 0.190 nan 8.360 nan 0.000 0.422 300 V N 2.525 122.505 119.914 0.111 0.000 2.370 300 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 300 V C 0.898 177.045 176.094 0.089 0.000 1.029 300 V CA -0.797 61.567 62.300 0.108 0.000 0.870 300 V CB 1.422 33.322 31.823 0.128 0.000 0.984 300 V HN 0.743 nan 8.190 nan 0.000 0.451 301 G N 3.632 112.478 108.800 0.076 0.000 2.554 301 G HA2 0.388 4.348 3.960 -0.000 0.000 0.238 301 G HA3 0.388 4.348 3.960 -0.000 0.000 0.238 301 G C -0.456 174.493 174.900 0.083 0.000 1.259 301 G CA -0.167 44.975 45.100 0.070 0.000 0.843 301 G HN 0.567 nan 8.290 nan 0.000 0.582 302 V N 4.042 124.007 119.914 0.085 0.000 2.398 302 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 302 V C -1.771 174.379 176.094 0.093 0.000 1.026 302 V CA -1.302 61.057 62.300 0.098 0.000 0.868 302 V CB 1.741 33.624 31.823 0.100 0.000 0.982 302 V HN 0.618 nan 8.190 nan 0.000 0.443 303 P HA 0.073 nan 4.420 nan 0.000 0.265 303 P C -0.351 176.991 177.300 0.070 0.000 1.193 303 P CA 0.038 63.179 63.100 0.069 0.000 0.765 303 P CB 0.318 32.056 31.700 0.063 0.000 0.823 304 V N 4.384 124.333 119.914 0.057 0.000 2.655 304 V HA 0.053 4.173 4.120 -0.000 0.000 0.300 304 V C 0.523 176.638 176.094 0.036 0.000 1.044 304 V CA 0.209 62.537 62.300 0.045 0.000 1.095 304 V CB 0.939 32.778 31.823 0.027 0.000 0.952 304 V HN 0.228 nan 8.190 nan 0.000 0.485 305 V N 4.395 124.327 119.914 0.031 0.000 2.444 305 V HA 0.581 4.701 4.120 -0.000 0.000 0.294 305 V C 0.487 176.585 176.094 0.005 0.000 1.022 305 V CA -0.812 61.504 62.300 0.026 0.000 0.850 305 V CB 1.593 33.441 31.823 0.042 0.000 0.992 305 V HN 1.057 nan 8.190 nan 0.000 0.426 306 A N 3.846 126.666 122.820 0.001 0.000 2.567 306 A HA 0.439 4.759 4.320 -0.000 0.000 0.240 306 A C 1.651 179.229 177.584 -0.010 0.000 1.053 306 A CA 0.651 52.682 52.037 -0.009 0.000 0.755 306 A CB 0.246 19.242 19.000 -0.006 0.000 0.978 306 A HN 1.485 nan 8.150 nan 0.000 0.507 307 A N 2.374 125.182 122.820 -0.021 0.000 1.940 307 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 307 A C 1.803 179.382 177.584 -0.008 0.000 1.176 307 A CA 1.748 53.775 52.037 -0.016 0.000 0.631 307 A CB -0.412 18.573 19.000 -0.025 0.000 0.814 307 A HN 0.888 nan 8.150 nan 0.000 0.446 308 E N 0.191 120.385 120.200 -0.010 0.000 2.338 308 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 308 E C 1.518 178.112 176.600 -0.010 0.000 1.007 308 E CA 1.467 57.862 56.400 -0.009 0.000 0.849 308 E CB -0.305 29.389 29.700 -0.010 0.000 0.774 308 E HN 0.646 nan 8.360 nan 0.000 0.506 309 K N 0.605 121.000 120.400 -0.008 0.000 2.314 309 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 309 K C 0.617 177.214 176.600 -0.004 0.000 1.045 309 K CA 0.022 56.303 56.287 -0.010 0.000 0.988 309 K CB 0.218 32.715 32.500 -0.006 0.000 0.783 309 K HN -0.072 nan 8.250 nan 0.000 0.484 310 I N 2.110 122.683 120.570 0.006 0.000 2.598 310 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 310 I C 1.381 177.505 176.117 0.012 0.000 1.140 310 I CA 0.262 61.573 61.300 0.018 0.000 1.420 310 I CB 0.872 38.887 38.000 0.026 0.000 1.387 310 I HN -0.064 nan 8.210 nan 0.000 0.553 311 V N 5.705 125.629 119.914 0.017 0.000 2.326 311 V HA -0.027 4.093 4.120 -0.000 0.000 0.237 311 V C 0.282 176.391 176.094 0.025 0.000 1.044 311 V CA 1.300 63.607 62.300 0.011 0.000 1.035 311 V CB -0.238 31.590 31.823 0.008 0.000 0.675 311 V HN 0.989 nan 8.190 nan 0.000 0.470 312 D N -2.596 117.829 120.400 0.043 0.000 2.654 312 D HA 0.253 4.893 4.640 -0.000 0.000 0.231 312 D C -0.041 176.300 176.300 0.069 0.000 1.239 312 D CA 0.203 54.233 54.000 0.050 0.000 0.790 312 D CB 1.377 42.205 40.800 0.046 0.000 1.480 312 D HN 0.145 nan 8.370 nan 0.000 0.442 313 T N -1.759 112.839 114.554 0.073 0.000 3.144 313 T HA 0.108 4.458 4.350 -0.000 0.000 0.249 313 T C 0.576 175.341 174.700 0.108 0.000 1.089 313 T CA -0.558 61.595 62.100 0.089 0.000 0.989 313 T CB -0.650 68.268 68.868 0.083 0.000 0.992 313 T HN 0.521 nan 8.240 nan 0.000 0.540 314 N N 1.587 120.354 118.700 0.111 0.000 2.411 314 N HA 0.156 4.896 4.740 -0.000 0.000 0.261 314 N C 1.282 176.914 175.510 0.203 0.000 1.248 314 N CA 1.219 54.350 53.050 0.135 0.000 0.885 314 N CB -0.062 38.498 38.487 0.123 0.000 1.062 314 N HN 0.581 nan 8.380 nan 0.000 0.471 315 G N 2.195 111.123 108.800 0.212 0.000 2.159 315 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 315 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 315 G C 0.927 176.010 174.900 0.304 0.000 0.977 315 G CA 0.606 45.895 45.100 0.314 0.000 0.652 315 G HN 0.869 nan 8.290 nan 0.000 0.531 316 A N 0.257 123.199 122.820 0.204 0.000 1.865 316 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 316 A C 2.876 180.575 177.584 0.192 0.000 1.191 316 A CA 2.525 54.668 52.037 0.178 0.000 0.623 316 A CB -1.158 17.919 19.000 0.128 0.000 0.826 316 A HN 1.661 nan 8.150 nan 0.000 0.444 317 G N -0.268 108.619 108.800 0.146 0.000 2.440 317 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 317 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 317 G C 1.139 176.132 174.900 0.154 0.000 1.154 317 G CA 1.300 46.471 45.100 0.120 0.000 0.767 317 G HN 0.480 nan 8.290 nan 0.000 0.552 318 D N 1.028 121.524 120.400 0.160 0.000 2.117 318 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 318 D C 2.807 179.213 176.300 0.177 0.000 0.987 318 D CA 1.278 55.358 54.000 0.133 0.000 0.829 318 D CB -0.483 40.370 40.800 0.088 0.000 0.961 318 D HN 0.325 nan 8.370 nan 0.000 0.460 319 A N 0.343 123.344 122.820 0.302 0.000 1.930 319 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 319 A C 2.093 179.738 177.584 0.101 0.000 1.175 319 A CA 0.829 53.005 52.037 0.231 0.000 0.627 319 A CB -0.954 18.164 19.000 0.197 0.000 0.815 319 A HN 0.246 nan 8.150 nan 0.000 0.443 320 F N 0.792 120.749 119.950 0.013 0.000 2.069 320 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 320 F C 2.191 177.941 175.800 -0.084 0.000 1.113 320 F CA 2.192 60.187 58.000 -0.008 0.000 1.214 320 F CB -0.291 38.715 39.000 0.009 0.000 0.978 320 F HN 0.027 nan 8.300 nan 0.000 0.474 321 V N 0.568 120.452 119.914 -0.050 0.000 2.407 321 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 321 V C 2.725 178.600 176.094 -0.365 0.000 1.055 321 V CA 1.875 63.892 62.300 -0.473 0.000 1.049 321 V CB -1.625 29.789 31.823 -0.681 0.000 0.662 321 V HN 0.592 nan 8.190 nan 0.000 0.455 322 G N 0.058 108.730 108.800 -0.214 0.000 2.418 322 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 322 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 322 G C 1.622 176.441 174.900 -0.135 0.000 1.158 322 G CA 0.922 45.929 45.100 -0.155 0.000 0.771 322 G HN 0.575 nan 8.290 nan 0.000 0.545 323 G N 0.197 108.887 108.800 -0.183 0.000 2.402 323 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 323 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 323 G C 1.621 176.456 174.900 -0.108 0.000 1.162 323 G CA 0.766 45.765 45.100 -0.169 0.000 0.777 323 G HN 0.372 nan 8.290 nan 0.000 0.539 324 F N 1.073 120.794 119.950 -0.382 0.000 2.095 324 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 324 F C 2.531 178.246 175.800 -0.143 0.000 1.104 324 F CA 1.265 59.081 58.000 -0.307 0.000 1.232 324 F CB -0.031 38.750 39.000 -0.366 0.000 0.987 324 F HN 0.029 nan 8.300 nan 0.000 0.475 325 L N -0.992 120.336 121.223 0.175 0.000 2.046 325 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 325 L C 2.360 179.256 176.870 0.043 0.000 1.077 325 L CA 1.448 56.359 54.840 0.118 0.000 0.747 325 L CB -1.153 40.890 42.059 -0.027 0.000 0.896 325 L HN 0.283 nan 8.230 nan 0.000 0.432 326 Y N 1.256 121.496 120.300 -0.100 0.000 2.097 326 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 326 Y C 2.322 178.149 175.900 -0.122 0.000 1.152 326 Y CA 1.506 59.539 58.100 -0.112 0.000 1.136 326 Y CB -0.864 37.507 38.460 -0.149 0.000 0.975 326 Y HN 0.041 nan 8.280 nan 0.000 0.498 327 G N 0.549 109.138 108.800 -0.351 0.000 2.418 327 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 327 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 327 G C 1.627 176.297 174.900 -0.382 0.000 1.158 327 G CA 1.025 45.839 45.100 -0.477 0.000 0.771 327 G HN 0.464 nan 8.290 nan 0.000 0.545 328 L N 1.988 123.036 121.223 -0.291 0.000 2.042 328 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 328 L C 3.082 179.867 176.870 -0.142 0.000 1.076 328 L CA 2.613 57.343 54.840 -0.183 0.000 0.749 328 L CB -0.755 41.301 42.059 -0.005 0.000 0.893 328 L HN 0.358 nan 8.230 nan 0.000 0.432 329 S N -1.730 113.882 115.700 -0.147 0.000 2.469 329 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 329 S C 1.651 176.139 174.600 -0.186 0.000 0.998 329 S CA 0.888 59.012 58.200 -0.127 0.000 0.957 329 S CB -0.491 62.657 63.200 -0.087 0.000 0.764 329 S HN 0.680 nan 8.310 nan 0.000 0.514 330 Q N 0.285 119.909 119.800 -0.293 0.000 2.320 330 Q HA 0.238 4.578 4.340 -0.000 0.000 0.201 330 Q C 1.215 177.100 176.000 -0.191 0.000 0.910 330 Q CA 0.415 56.052 55.803 -0.277 0.000 0.946 330 Q CB 0.332 28.821 28.738 -0.415 0.000 1.062 330 Q HN 0.816 nan 8.270 nan 0.000 0.503 331 G N 1.892 110.595 108.800 -0.162 0.000 2.143 331 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 331 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 331 G C 0.181 174.999 174.900 -0.137 0.000 0.991 331 G CA 0.119 45.147 45.100 -0.121 0.000 0.689 331 G HN 0.105 nan 8.290 nan 0.000 0.522 332 K N 0.877 121.165 120.400 -0.186 0.000 2.187 332 K HA 0.423 4.743 4.320 -0.000 0.000 0.247 332 K C 1.346 177.836 176.600 -0.183 0.000 1.019 332 K CA 0.486 56.661 56.287 -0.186 0.000 0.893 332 K CB 0.210 32.572 32.500 -0.229 0.000 1.025 332 K HN 0.548 nan 8.250 nan 0.000 0.500 333 T N -3.132 111.323 114.554 -0.165 0.000 2.816 333 T HA 0.103 4.453 4.350 -0.000 0.000 0.282 333 T C 1.648 176.212 174.700 -0.226 0.000 0.993 333 T CA -0.790 61.216 62.100 -0.156 0.000 0.994 333 T CB 0.673 69.470 68.868 -0.118 0.000 1.025 333 T HN 0.137 nan 8.240 nan 0.000 0.529 334 V N 1.371 121.161 119.914 -0.207 0.000 2.282 334 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 334 V C 2.895 178.830 176.094 -0.265 0.000 1.057 334 V CA 2.392 64.557 62.300 -0.225 0.000 1.032 334 V CB -0.917 30.805 31.823 -0.168 0.000 0.645 334 V HN 1.023 nan 8.190 nan 0.000 0.447 335 K N -0.305 119.909 120.400 -0.311 0.000 2.057 335 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 335 K C 2.191 178.704 176.600 -0.145 0.000 1.049 335 K CA 1.895 58.055 56.287 -0.213 0.000 0.931 335 K CB -0.135 32.267 32.500 -0.163 0.000 0.714 335 K HN 0.578 nan 8.250 nan 0.000 0.440 336 Q N -0.123 119.573 119.800 -0.173 0.000 2.119 336 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 336 Q C 2.400 178.254 176.000 -0.244 0.000 0.972 336 Q CA 1.491 57.194 55.803 -0.166 0.000 0.847 336 Q CB -0.125 28.518 28.738 -0.157 0.000 0.903 336 Q HN 0.399 nan 8.270 nan 0.000 0.433 337 C N 0.498 119.558 119.300 -0.400 0.000 2.429 337 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 337 C C 2.510 177.211 174.990 -0.483 0.000 1.262 337 C CA 0.436 59.043 59.018 -0.685 0.000 1.733 337 C CB -0.784 26.075 27.740 -1.469 0.000 2.010 337 C HN 0.497 nan 8.230 nan 0.000 0.483 338 I N 0.442 120.888 120.570 -0.206 0.000 2.286 338 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 338 I C 2.532 178.679 176.117 0.050 0.000 1.115 338 I CA 1.655 63.026 61.300 0.117 0.000 1.392 338 I CB -0.399 37.762 38.000 0.269 0.000 1.065 338 I HN 0.396 nan 8.210 nan 0.000 0.418 339 M N -0.423 119.168 119.600 -0.016 0.000 2.117 339 M HA -0.262 4.218 4.480 -0.000 0.000 0.262 339 M C 2.695 178.972 176.300 -0.038 0.000 1.065 339 M CA 1.587 56.887 55.300 -0.000 0.000 1.114 339 M CB -0.673 31.919 32.600 -0.014 0.000 1.361 339 M HN 0.491 nan 8.290 nan 0.000 0.408 340 C N 0.735 119.969 119.300 -0.109 0.000 2.440 340 C HA -0.028 4.432 4.460 -0.000 0.000 0.278 340 C C 2.802 177.695 174.990 -0.162 0.000 1.295 340 C CA 1.277 60.225 59.018 -0.116 0.000 1.738 340 C CB -1.498 26.170 27.740 -0.119 0.000 1.987 340 C HN 0.665 nan 8.230 nan 0.000 0.492 341 G N 0.120 108.745 108.800 -0.292 0.000 2.418 341 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 341 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 341 G C 1.514 176.377 174.900 -0.063 0.000 1.158 341 G CA 1.085 45.877 45.100 -0.514 0.000 0.771 341 G HN 0.773 nan 8.290 nan 0.000 0.545 342 N N 0.726 119.502 118.700 0.127 0.000 2.120 342 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 342 N C 2.593 178.178 175.510 0.125 0.000 1.024 342 N CA 0.829 54.026 53.050 0.245 0.000 0.852 342 N CB -0.147 38.461 38.487 0.202 0.000 1.003 342 N HN 0.349 nan 8.380 nan 0.000 0.424 343 A N 0.761 123.611 122.820 0.050 0.000 1.883 343 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 343 A C 2.486 180.081 177.584 0.019 0.000 1.186 343 A CA 1.216 53.270 52.037 0.028 0.000 0.624 343 A CB -1.006 17.991 19.000 -0.006 0.000 0.822 343 A HN 0.480 nan 8.150 nan 0.000 0.444 344 C N -0.982 118.290 119.300 -0.046 0.000 2.432 344 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 344 C C 3.318 178.343 174.990 0.058 0.000 1.249 344 C CA 0.734 59.706 59.018 -0.076 0.000 1.725 344 C CB -1.453 26.136 27.740 -0.252 0.000 2.028 344 C HN 0.707 nan 8.230 nan 0.000 0.477 345 A N 0.008 122.891 122.820 0.104 0.000 1.933 345 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 345 A C 2.098 179.755 177.584 0.121 0.000 1.175 345 A CA 1.689 53.815 52.037 0.148 0.000 0.628 345 A CB -0.641 18.496 19.000 0.229 0.000 0.814 345 A HN 0.756 nan 8.150 nan 0.000 0.444 346 Q N -0.833 119.036 119.800 0.115 0.000 2.124 346 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 346 Q C 1.815 177.877 176.000 0.103 0.000 0.977 346 Q CA 1.380 57.244 55.803 0.103 0.000 0.850 346 Q CB -0.160 28.634 28.738 0.094 0.000 0.901 346 Q HN 0.725 nan 8.270 nan 0.000 0.429 347 D N -0.090 120.376 120.400 0.110 0.000 2.084 347 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 347 D C 1.900 178.261 176.300 0.101 0.000 0.985 347 D CA 0.967 55.041 54.000 0.123 0.000 0.826 347 D CB 0.167 41.059 40.800 0.154 0.000 0.978 347 D HN 0.029 nan 8.370 nan 0.000 0.456 348 V N 2.204 122.131 119.914 0.020 0.000 2.380 348 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 348 V C 2.540 178.664 176.094 0.050 0.000 1.063 348 V CA 1.748 63.999 62.300 -0.082 0.000 1.055 348 V CB -0.693 31.050 31.823 -0.133 0.000 0.657 348 V HN 0.394 nan 8.190 nan 0.000 0.455 349 I N -1.727 118.897 120.570 0.090 0.000 3.176 349 I HA -0.114 4.056 4.170 -0.000 0.000 0.275 349 I C 1.596 177.770 176.117 0.094 0.000 1.298 349 I CA 1.210 62.567 61.300 0.094 0.000 1.445 349 I CB -0.440 37.613 38.000 0.090 0.000 1.075 349 I HN 0.273 nan 8.210 nan 0.000 0.482 350 Q N 0.864 120.743 119.800 0.133 0.000 2.211 350 Q HA 0.357 4.697 4.340 -0.000 0.000 0.231 350 Q C -0.672 175.322 176.000 -0.009 0.000 0.865 350 Q CA 0.003 55.848 55.803 0.069 0.000 0.997 350 Q CB 0.154 28.924 28.738 0.054 0.000 1.101 350 Q HN 0.616 nan 8.270 nan 0.000 0.468 351 H N -1.302 117.749 119.070 -0.031 0.000 3.016 351 H HA 0.262 4.818 4.556 -0.000 0.000 0.362 351 H C -0.950 174.363 175.328 -0.024 0.000 1.233 351 H CA -0.940 55.081 56.048 -0.045 0.000 1.124 351 H CB 1.938 31.646 29.762 -0.089 0.000 1.850 351 H HN -0.137 nan 8.280 nan 0.000 0.549 352 V N 2.309 122.286 119.914 0.105 0.000 2.439 352 V HA 0.251 4.371 4.120 -0.000 0.000 0.271 352 V C 1.085 177.229 176.094 0.085 0.000 1.040 352 V CA 1.158 63.498 62.300 0.068 0.000 1.002 352 V CB 0.283 32.127 31.823 0.036 0.000 1.000 352 V HN 1.104 nan 8.190 nan 0.000 0.477 353 G N 5.094 113.948 108.800 0.090 0.000 2.601 353 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 353 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 353 G C -0.333 174.665 174.900 0.164 0.000 1.289 353 G CA 0.289 45.463 45.100 0.124 0.000 0.920 353 G HN 0.761 nan 8.290 nan 0.000 0.571 354 F N 0.831 120.790 119.950 0.016 0.000 2.406 354 F HA 0.565 5.092 4.527 -0.000 0.000 0.327 354 F C 0.862 176.631 175.800 -0.052 0.000 1.153 354 F CA 0.940 58.939 58.000 -0.001 0.000 1.218 354 F CB 1.501 40.502 39.000 0.001 0.000 1.215 354 F HN 0.704 nan 8.300 nan 0.000 0.570 355 S N 4.649 119.925 115.700 -0.707 0.000 2.546 355 S HA 0.436 4.906 4.470 -0.000 0.000 0.272 355 S C -0.757 173.354 174.600 -0.815 0.000 1.140 355 S CA -0.813 57.028 58.200 -0.597 0.000 0.920 355 S CB 0.998 63.777 63.200 -0.701 0.000 1.083 355 S HN 0.676 nan 8.310 nan 0.000 0.476 356 L N 4.175 125.047 121.223 -0.586 0.000 3.064 356 L HA 0.274 4.614 4.340 -0.000 0.000 0.233 356 L C 1.496 177.782 176.870 -0.974 0.000 1.333 356 L CA -0.189 54.244 54.840 -0.678 0.000 1.140 356 L CB -0.057 41.884 42.059 -0.197 0.000 1.519 356 L HN 0.773 nan 8.230 nan 0.000 0.493 357 S N 0.850 115.754 115.700 -1.326 0.000 2.310 357 S HA 0.263 4.733 4.470 -0.000 0.000 0.176 357 S C 0.472 174.566 174.600 -0.844 0.000 1.002 357 S CA 0.265 57.946 58.200 -0.865 0.000 1.105 357 S CB 0.257 63.136 63.200 -0.535 0.000 0.852 357 S HN 0.198 nan 8.310 nan 0.000 0.475 358 F N 0.000 119.861 119.950 -0.148 0.000 2.286 358 F HA 0.000 4.527 4.527 0.000 0.000 0.279 358 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 358 F CB 0.000 38.919 39.000 -0.136 0.000 1.145 358 F HN 0.000 nan 8.300 nan 0.000 0.574