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 1epn_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 0.000 174.687 174.600 0.146 0.000 1.055 -2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 -2 S CB 0.000 63.239 63.200 0.065 0.000 0.593 -1 T N -1.513 113.134 114.554 0.156 0.000 2.864 -1 T HA 0.943 5.276 4.350 -0.028 0.000 0.299 -1 T C 0.060 174.932 174.700 0.286 0.000 1.166 -1 T CA -0.378 61.887 62.100 0.276 0.000 1.007 -1 T CB 1.264 70.260 68.868 0.213 0.000 1.219 -1 T HN 1.904 nan 8.240 nan 0.000 0.506 0 G N -0.627 108.443 108.800 0.451 0.000 2.672 0 G HA2 0.657 4.600 3.960 -0.028 0.000 0.292 0 G HA3 0.657 4.600 3.960 -0.028 0.000 0.292 0 G C -1.487 173.731 174.900 0.530 0.000 1.375 0 G CA -0.772 44.564 45.100 0.392 0.000 0.890 0 G HN 1.007 nan 8.290 nan 0.000 0.476 1 S N -1.255 114.684 115.700 0.398 0.000 2.603 1 S HA 0.779 5.232 4.470 -0.028 0.000 0.274 1 S C -0.684 174.072 174.600 0.261 0.000 1.168 1 S CA 0.176 58.606 58.200 0.384 0.000 0.963 1 S CB 1.134 64.561 63.200 0.379 0.000 1.078 1 S HN 1.914 nan 8.310 nan 0.000 0.477 2 A N 3.008 125.973 122.820 0.241 0.000 2.475 2 A HA 0.789 5.092 4.320 -0.028 0.000 0.301 2 A C -0.238 177.402 177.584 0.095 0.000 1.059 2 A CA -0.687 51.439 52.037 0.148 0.000 0.710 2 A CB 1.489 20.567 19.000 0.129 0.000 1.288 2 A HN 0.667 nan 8.150 nan 0.000 0.408 3 T N 1.916 116.499 114.554 0.048 0.000 2.834 3 T HA 0.412 4.745 4.350 -0.028 0.000 0.298 3 T C 0.290 174.986 174.700 -0.007 0.000 0.966 3 T CA 0.717 62.828 62.100 0.018 0.000 1.141 3 T CB 0.413 69.293 68.868 0.020 0.000 0.905 3 T HN 0.723 nan 8.240 nan 0.000 0.535 4 T N 2.950 117.496 114.554 -0.014 0.000 2.797 4 T HA 0.597 4.930 4.350 -0.028 0.000 0.279 4 T C -0.170 174.590 174.700 0.100 0.000 0.991 4 T CA -0.778 61.330 62.100 0.013 0.000 0.979 4 T CB 0.683 69.562 68.868 0.019 0.000 0.943 4 T HN 0.720 nan 8.240 nan 0.000 0.444 5 T N 3.592 118.207 114.554 0.102 0.000 2.829 5 T HA 0.702 5.035 4.350 -0.028 0.000 0.280 5 T C -2.955 171.752 174.700 0.012 0.000 0.999 5 T CA -2.172 59.971 62.100 0.072 0.000 0.983 5 T CB 1.555 70.428 68.868 0.008 0.000 0.968 5 T HN 0.374 nan 8.240 nan 0.000 0.446 6 P HA 0.186 nan 4.420 nan 0.000 0.268 6 P C 1.179 178.338 177.300 -0.234 0.000 1.205 6 P CA -0.547 62.288 63.100 -0.442 0.000 0.771 6 P CB 0.548 32.015 31.700 -0.388 0.000 0.858 7 I N -0.899 119.540 120.570 -0.218 0.000 3.251 7 I HA 0.074 4.227 4.170 -0.028 0.000 0.277 7 I C 0.071 176.131 176.117 -0.094 0.000 1.268 7 I CA 0.456 61.689 61.300 -0.112 0.000 1.449 7 I CB -0.459 37.498 38.000 -0.071 0.000 1.083 7 I HN 0.195 nan 8.210 nan 0.000 0.464 8 D N -0.375 119.956 120.400 -0.115 0.000 2.677 8 D HA 0.126 4.749 4.640 -0.028 0.000 0.298 8 D C 0.536 176.773 176.300 -0.105 0.000 1.250 8 D CA -0.049 53.896 54.000 -0.091 0.000 0.888 8 D CB 0.753 41.515 40.800 -0.063 0.000 1.397 8 D HN -0.067 nan 8.370 nan 0.000 0.461 9 S N -0.998 114.634 115.700 -0.114 0.000 2.555 9 S HA -0.002 4.451 4.470 -0.028 0.000 0.230 9 S C 1.293 175.799 174.600 -0.158 0.000 0.978 9 S CA 0.229 58.335 58.200 -0.157 0.000 0.934 9 S CB -0.627 62.454 63.200 -0.198 0.000 0.766 9 S HN 0.489 nan 8.310 nan 0.000 0.533 10 L N 0.975 122.109 121.223 -0.147 0.000 2.700 10 L HA 0.286 4.609 4.340 -0.028 0.000 0.234 10 L C -0.430 176.342 176.870 -0.164 0.000 1.156 10 L CA -0.249 54.422 54.840 -0.281 0.000 0.946 10 L CB -0.486 41.296 42.059 -0.462 0.000 1.216 10 L HN 0.049 nan 8.230 nan 0.000 0.493 11 D N 0.604 120.946 120.400 -0.096 0.000 2.686 11 D HA -0.232 4.391 4.640 -0.028 0.000 0.235 11 D C 0.929 177.245 176.300 0.026 0.000 1.160 11 D CA 0.722 54.606 54.000 -0.193 0.000 0.645 11 D CB -0.628 40.105 40.800 -0.111 0.000 1.039 11 D HN 0.333 nan 8.370 nan 0.000 0.423 12 D N -0.729 119.723 120.400 0.086 0.000 2.144 12 D HA 0.004 4.627 4.640 -0.028 0.000 0.199 12 D C 0.979 177.343 176.300 0.108 0.000 0.984 12 D CA 1.801 55.930 54.000 0.215 0.000 0.834 12 D CB 0.312 41.198 40.800 0.144 0.000 0.955 12 D HN 0.545 nan 8.370 nan 0.000 0.465 13 A N -1.000 121.800 122.820 -0.033 0.000 2.608 13 A HA 0.518 4.821 4.320 -0.028 0.000 0.292 13 A C -1.877 175.625 177.584 -0.137 0.000 1.066 13 A CA -0.706 51.353 52.037 0.036 0.000 0.676 13 A CB 0.718 19.761 19.000 0.072 0.000 1.277 13 A HN -0.027 nan 8.150 nan 0.000 0.413 14 Y N 0.414 120.748 120.300 0.056 0.000 2.377 14 Y HA 0.657 5.189 4.550 -0.030 0.000 0.339 14 Y C 0.493 176.390 175.900 -0.004 0.000 1.011 14 Y CA -0.646 57.470 58.100 0.027 0.000 1.093 14 Y CB 1.479 39.963 38.460 0.041 0.000 1.201 14 Y HN 0.697 nan 8.280 nan 0.000 0.455 15 I N -0.715 119.899 120.570 0.074 0.000 2.693 15 I HA 0.884 5.037 4.170 -0.028 0.000 0.303 15 I C -0.722 175.339 176.117 -0.094 0.000 1.025 15 I CA -0.782 60.507 61.300 -0.019 0.000 1.086 15 I CB 2.458 40.441 38.000 -0.029 0.000 1.268 15 I HN 0.411 nan 8.210 nan 0.000 0.440 16 T N 3.624 118.046 114.554 -0.220 0.000 2.916 16 T HA 0.475 4.808 4.350 -0.028 0.000 0.298 16 T C -2.830 171.766 174.700 -0.174 0.000 1.031 16 T CA -1.129 60.771 62.100 -0.333 0.000 0.993 16 T CB 2.038 70.316 68.868 -0.983 0.000 1.045 16 T HN 0.479 nan 8.240 nan 0.000 0.454 17 P HA 0.445 nan 4.420 nan 0.000 0.281 17 P C -1.071 176.207 177.300 -0.036 0.000 1.252 17 P CA -0.368 62.701 63.100 -0.051 0.000 0.778 17 P CB 0.817 32.498 31.700 -0.033 0.000 0.895 18 V N 4.289 124.179 119.914 -0.041 0.000 2.709 18 V HA 0.270 4.373 4.120 -0.028 0.000 0.308 18 V C -0.216 175.834 176.094 -0.075 0.000 1.062 18 V CA -0.612 61.644 62.300 -0.073 0.000 0.901 18 V CB 2.122 33.881 31.823 -0.108 0.000 1.003 18 V HN 0.366 nan 8.190 nan 0.000 0.425 19 Q N 3.766 123.524 119.800 -0.070 0.000 2.314 19 Q HA 0.683 5.006 4.340 -0.028 0.000 0.259 19 Q C -0.992 174.971 176.000 -0.061 0.000 0.951 19 Q CA 0.179 55.956 55.803 -0.043 0.000 0.909 19 Q CB 1.712 30.440 28.738 -0.017 0.000 1.236 19 Q HN 0.651 nan 8.270 nan 0.000 0.444 20 I N 2.199 122.733 120.570 -0.060 0.000 2.418 20 I HA 0.789 4.942 4.170 -0.028 0.000 0.287 20 I C 0.318 176.443 176.117 0.012 0.000 1.008 20 I CA -0.523 60.708 61.300 -0.115 0.000 1.104 20 I CB 1.781 39.591 38.000 -0.316 0.000 1.264 20 I HN 0.676 nan 8.210 nan 0.000 0.438 21 G N 3.841 112.661 108.800 0.034 0.000 2.603 21 G HA2 -0.047 3.896 3.960 -0.028 0.000 0.686 21 G HA3 -0.047 3.896 3.960 -0.028 0.000 0.686 21 G C -0.820 174.121 174.900 0.068 0.000 1.286 21 G CA -0.984 44.185 45.100 0.115 0.000 0.871 21 G HN 0.541 nan 8.290 nan 0.000 0.568 22 T N 3.213 117.806 114.554 0.063 0.000 2.937 22 T HA 0.700 5.033 4.350 -0.028 0.000 0.297 22 T C -2.337 172.382 174.700 0.033 0.000 0.991 22 T CA -0.557 61.568 62.100 0.040 0.000 0.990 22 T CB 2.606 71.496 68.868 0.035 0.000 0.991 22 T HN 0.665 nan 8.240 nan 0.000 0.440 23 P HA 0.346 nan 4.420 nan 0.000 0.273 23 P C -0.636 176.685 177.300 0.035 0.000 1.250 23 P CA -0.559 62.556 63.100 0.026 0.000 0.793 23 P CB 0.444 32.155 31.700 0.018 0.000 1.011 24 A N 1.553 124.391 122.820 0.030 0.000 2.454 24 A HA 0.134 4.437 4.320 -0.028 0.000 0.260 24 A C 0.224 177.830 177.584 0.035 0.000 1.106 24 A CA -0.054 52.002 52.037 0.031 0.000 0.780 24 A CB -0.542 18.469 19.000 0.018 0.000 1.044 24 A HN 0.501 nan 8.150 nan 0.000 0.498 25 Q N 1.430 121.262 119.800 0.052 0.000 2.325 25 Q HA 0.373 4.696 4.340 -0.028 0.000 0.262 25 Q C -0.746 175.273 176.000 0.031 0.000 0.968 25 Q CA -0.207 55.632 55.803 0.060 0.000 0.877 25 Q CB 1.700 30.523 28.738 0.141 0.000 1.253 25 Q HN 0.710 nan 8.270 nan 0.000 0.448 26 T N 3.536 118.099 114.554 0.016 0.000 2.767 26 T HA 0.497 4.830 4.350 -0.028 0.000 0.288 26 T C -0.756 173.939 174.700 -0.009 0.000 0.963 26 T CA -0.393 61.704 62.100 -0.006 0.000 1.019 26 T CB 0.352 69.217 68.868 -0.006 0.000 0.923 26 T HN 0.217 nan 8.240 nan 0.000 0.468 27 L N 3.880 125.086 121.223 -0.028 0.000 2.381 27 L HA 0.447 4.769 4.340 -0.028 0.000 0.268 27 L C 0.051 176.893 176.870 -0.047 0.000 0.997 27 L CA -0.495 54.324 54.840 -0.034 0.000 0.818 27 L CB 1.926 43.960 42.059 -0.042 0.000 1.310 27 L HN 0.561 nan 8.230 nan 0.000 0.416 28 N N 2.940 121.611 118.700 -0.049 0.000 2.426 28 N HA 0.613 5.336 4.740 -0.028 0.000 0.257 28 N C -1.280 174.200 175.510 -0.051 0.000 1.002 28 N CA -0.419 52.601 53.050 -0.050 0.000 0.942 28 N CB 0.922 39.380 38.487 -0.049 0.000 1.112 28 N HN 0.347 nan 8.380 nan 0.000 0.499 29 L N 1.063 122.268 121.223 -0.029 0.000 2.334 29 L HA 0.369 4.692 4.340 -0.028 0.000 0.273 29 L C -0.247 176.662 176.870 0.065 0.000 1.013 29 L CA -0.950 53.881 54.840 -0.014 0.000 0.816 29 L CB 1.663 43.735 42.059 0.022 0.000 1.278 29 L HN 0.440 nan 8.230 nan 0.000 0.431 30 D N 2.360 122.783 120.400 0.039 0.000 2.393 30 D HA 0.131 4.754 4.640 -0.028 0.000 0.232 30 D C -0.615 175.795 176.300 0.184 0.000 1.192 30 D CA -0.280 53.779 54.000 0.099 0.000 0.882 30 D CB 0.373 41.207 40.800 0.057 0.000 1.038 30 D HN 0.008 nan 8.370 nan 0.000 0.499 31 F N 2.680 122.528 119.950 -0.171 0.000 2.506 31 F HA 0.120 4.630 4.527 -0.028 0.000 0.369 31 F C 0.941 176.629 175.800 -0.187 0.000 1.114 31 F CA -0.663 57.147 58.000 -0.316 0.000 1.121 31 F CB 0.125 38.685 39.000 -0.734 0.000 1.104 31 F HN 0.236 nan 8.300 nan 0.000 0.564 32 D N 2.138 122.531 120.400 -0.012 0.000 2.461 32 D HA 0.131 4.754 4.640 -0.028 0.000 0.240 32 D C 0.910 177.248 176.300 0.064 0.000 1.094 32 D CA -0.328 53.708 54.000 0.061 0.000 0.868 32 D CB 0.844 41.700 40.800 0.094 0.000 1.062 32 D HN 0.493 nan 8.370 nan 0.000 0.530 33 T N 0.099 114.700 114.554 0.079 0.000 3.215 33 T HA 0.153 4.486 4.350 -0.028 0.000 0.254 33 T C 1.351 176.279 174.700 0.380 0.000 1.149 33 T CA 0.102 62.299 62.100 0.163 0.000 1.042 33 T CB 0.102 68.960 68.868 -0.018 0.000 0.966 33 T HN 0.303 nan 8.240 nan 0.000 0.534 34 G N 0.557 109.557 108.800 0.334 0.000 3.453 34 G HA2 0.488 4.431 3.960 -0.028 0.000 0.263 34 G HA3 0.488 4.431 3.960 -0.028 0.000 0.263 34 G C 0.188 175.399 174.900 0.518 0.000 1.060 34 G CA 0.097 45.450 45.100 0.421 0.000 0.793 34 G HN 0.781 nan 8.290 nan 0.000 0.532 35 S N -1.815 114.131 115.700 0.409 0.000 2.727 35 S HA 0.648 5.101 4.470 -0.028 0.000 0.278 35 S C -0.399 174.352 174.600 0.250 0.000 1.186 35 S CA -0.324 58.102 58.200 0.377 0.000 0.836 35 S CB 1.580 65.080 63.200 0.499 0.000 1.186 35 S HN 0.029 nan 8.310 nan 0.000 0.499 36 S N 0.416 116.232 115.700 0.193 0.000 3.025 36 S HA 0.413 4.866 4.470 -0.028 0.000 0.251 36 S C -1.759 172.885 174.600 0.073 0.000 0.954 36 S CA -0.472 57.796 58.200 0.113 0.000 1.092 36 S CB -0.110 63.150 63.200 0.100 0.000 1.079 36 S HN 0.640 nan 8.310 nan 0.000 0.543 37 D N 1.850 122.305 120.400 0.091 0.000 2.391 37 D HA 0.373 4.996 4.640 -0.028 0.000 0.245 37 D C -0.828 175.460 176.300 -0.019 0.000 1.069 37 D CA -0.293 53.728 54.000 0.034 0.000 0.831 37 D CB 1.498 42.349 40.800 0.085 0.000 1.204 37 D HN 0.181 nan 8.370 nan 0.000 0.503 38 L N 4.927 126.078 121.223 -0.120 0.000 2.255 38 L HA 0.528 4.851 4.340 -0.028 0.000 0.289 38 L C -1.101 175.644 176.870 -0.208 0.000 1.046 38 L CA -0.522 54.199 54.840 -0.197 0.000 0.816 38 L CB 0.165 42.107 42.059 -0.195 0.000 1.197 38 L HN 0.492 nan 8.230 nan 0.000 0.427 39 W N 5.929 127.034 121.300 -0.325 0.000 3.033 39 W HA 0.712 5.355 4.660 -0.028 0.000 0.336 39 W C -1.976 174.440 176.519 -0.172 0.000 1.173 39 W CA -1.053 56.050 57.345 -0.402 0.000 1.185 39 W CB 1.140 30.174 29.460 -0.709 0.000 1.425 39 W HN 0.336 nan 8.180 nan 0.000 0.536 40 V N -0.414 119.626 119.914 0.210 0.000 2.841 40 V HA 0.547 4.650 4.120 -0.028 0.000 0.310 40 V C -0.708 175.641 176.094 0.425 0.000 1.090 40 V CA -1.234 61.147 62.300 0.136 0.000 0.930 40 V CB 1.636 33.489 31.823 0.049 0.000 1.014 40 V HN 0.524 nan 8.190 nan 0.000 0.425 41 F N 3.090 123.191 119.950 0.251 0.000 2.628 41 F HA 0.505 5.015 4.527 -0.029 0.000 0.362 41 F C 1.215 177.146 175.800 0.218 0.000 1.148 41 F CA 1.921 60.079 58.000 0.264 0.000 1.352 41 F CB 0.992 40.092 39.000 0.167 0.000 1.081 41 F HN 1.047 nan 8.300 nan 0.000 0.605 42 S N -0.418 115.499 115.700 0.360 0.000 2.656 42 S HA 0.331 4.784 4.470 -0.028 0.000 0.273 42 S C 0.398 175.091 174.600 0.154 0.000 1.168 42 S CA -0.221 58.126 58.200 0.246 0.000 0.817 42 S CB 1.067 64.421 63.200 0.258 0.000 1.146 42 S HN 0.597 nan 8.310 nan 0.000 0.475 43 S N -0.041 115.690 115.700 0.051 0.000 2.500 43 S HA -0.051 4.402 4.470 -0.028 0.000 0.239 43 S C 0.980 175.609 174.600 0.047 0.000 0.989 43 S CA 1.026 59.244 58.200 0.029 0.000 0.951 43 S CB -0.799 62.376 63.200 -0.042 0.000 0.759 43 S HN 0.761 nan 8.310 nan 0.000 0.523 44 E N 1.087 121.330 120.200 0.072 0.000 2.285 44 E HA 0.024 4.357 4.350 -0.028 0.000 0.194 44 E C 0.103 176.748 176.600 0.076 0.000 0.997 44 E CA 0.523 56.973 56.400 0.084 0.000 0.845 44 E CB -0.115 29.661 29.700 0.126 0.000 0.782 44 E HN 0.415 nan 8.360 nan 0.000 0.491 45 T N 1.700 116.312 114.554 0.096 0.000 2.907 45 T HA 0.079 4.412 4.350 -0.028 0.000 0.298 45 T C 0.181 174.922 174.700 0.069 0.000 1.017 45 T CA -0.152 61.990 62.100 0.070 0.000 1.118 45 T CB 1.279 70.219 68.868 0.119 0.000 0.948 45 T HN -0.075 nan 8.240 nan 0.000 0.531 46 T N 3.057 117.633 114.554 0.037 0.000 2.908 46 T HA 0.174 4.507 4.350 -0.028 0.000 0.301 46 T C 1.606 176.348 174.700 0.070 0.000 1.019 46 T CA -0.013 62.110 62.100 0.039 0.000 1.152 46 T CB 0.578 69.457 68.868 0.019 0.000 0.966 46 T HN 0.709 nan 8.240 nan 0.000 0.540 47 A N 3.386 126.244 122.820 0.063 0.000 1.902 47 A HA -0.097 4.206 4.320 -0.028 0.000 0.217 47 A C 2.396 180.028 177.584 0.080 0.000 1.181 47 A CA 1.787 53.868 52.037 0.073 0.000 0.623 47 A CB -0.728 18.302 19.000 0.051 0.000 0.818 47 A HN 0.853 nan 8.150 nan 0.000 0.443 48 S N -0.613 115.127 115.700 0.066 0.000 2.561 48 S HA 0.017 4.470 4.470 -0.028 0.000 0.225 48 S C 1.044 175.698 174.600 0.090 0.000 0.977 48 S CA 0.931 59.170 58.200 0.066 0.000 0.926 48 S CB -0.156 63.073 63.200 0.048 0.000 0.769 48 S HN 0.676 nan 8.310 nan 0.000 0.533 49 E N 0.557 120.826 120.200 0.115 0.000 2.481 49 E HA 0.219 4.552 4.350 -0.028 0.000 0.198 49 E C -0.769 175.997 176.600 0.276 0.000 1.027 49 E CA -0.124 56.371 56.400 0.159 0.000 0.900 49 E CB 0.884 30.657 29.700 0.121 0.000 0.993 49 E HN 0.315 nan 8.360 nan 0.000 0.482 50 V N 2.567 122.628 119.914 0.246 0.000 2.435 50 V HA 0.310 4.413 4.120 -0.028 0.000 0.290 50 V C -0.493 175.682 176.094 0.136 0.000 1.030 50 V CA -0.604 61.866 62.300 0.283 0.000 0.881 50 V CB 1.351 33.333 31.823 0.265 0.000 0.983 50 V HN 0.259 nan 8.190 nan 0.000 0.445 51 D N 2.281 122.720 120.400 0.064 0.000 2.728 51 D HA 0.530 5.153 4.640 -0.028 0.000 0.249 51 D C 0.450 176.712 176.300 -0.063 0.000 1.225 51 D CA 0.294 54.296 54.000 0.003 0.000 0.748 51 D CB 0.978 41.796 40.800 0.031 0.000 1.326 51 D HN 0.960 nan 8.370 nan 0.000 0.426 52 G N 0.096 108.858 108.800 -0.063 0.000 2.990 52 G HA2 -0.330 3.613 3.960 -0.028 0.000 0.225 52 G HA3 -0.330 3.613 3.960 -0.028 0.000 0.225 52 G C 0.247 175.068 174.900 -0.132 0.000 1.304 52 G CA 0.757 45.807 45.100 -0.083 0.000 0.816 52 G HN 0.775 nan 8.290 nan 0.000 0.528 53 Q N 1.171 120.825 119.800 -0.244 0.000 2.382 53 Q HA 0.621 4.944 4.340 -0.028 0.000 0.229 53 Q C 0.289 176.177 176.000 -0.186 0.000 1.006 53 Q CA 0.544 56.142 55.803 -0.342 0.000 0.916 53 Q CB 0.653 28.877 28.738 -0.856 0.000 1.235 53 Q HN 0.302 nan 8.270 nan 0.000 0.512 54 T N 1.728 116.200 114.554 -0.137 0.000 2.806 54 T HA 0.555 4.888 4.350 -0.028 0.000 0.290 54 T C 0.034 174.746 174.700 0.019 0.000 0.966 54 T CA -0.543 61.532 62.100 -0.042 0.000 1.060 54 T CB 0.030 68.882 68.868 -0.027 0.000 0.927 54 T HN 0.467 nan 8.240 nan 0.000 0.485 55 I N 0.345 120.956 120.570 0.069 0.000 2.707 55 I HA 0.670 4.823 4.170 -0.028 0.000 0.309 55 I C -0.799 175.426 176.117 0.179 0.000 1.001 55 I CA -1.425 59.974 61.300 0.165 0.000 1.129 55 I CB 1.182 39.279 38.000 0.161 0.000 1.308 55 I HN 0.427 nan 8.210 nan 0.000 0.466 56 Y N 2.354 122.690 120.300 0.060 0.000 2.308 56 Y HA 0.477 5.010 4.550 -0.028 0.000 0.329 56 Y C -0.501 175.388 175.900 -0.017 0.000 1.111 56 Y CA -0.606 57.497 58.100 0.005 0.000 1.179 56 Y CB 1.477 39.936 38.460 -0.001 0.000 1.201 56 Y HN 0.624 nan 8.280 nan 0.000 0.483 57 T N 9.958 124.254 114.554 -0.430 0.000 2.893 57 T HA 0.220 4.553 4.350 -0.028 0.000 0.324 57 T C -2.015 172.217 174.700 -0.779 0.000 1.082 57 T CA -1.263 60.543 62.100 -0.491 0.000 0.983 57 T CB 1.109 69.849 68.868 -0.213 0.000 1.005 57 T HN 0.517 nan 8.240 nan 0.000 0.475 58 P HA -0.090 nan 4.420 nan 0.000 0.220 58 P C 1.612 178.657 177.300 -0.426 0.000 1.148 58 P CA 0.744 63.273 63.100 -0.952 0.000 0.803 58 P CB 0.075 31.049 31.700 -1.211 0.000 0.782 59 S N -1.188 114.330 115.700 -0.304 0.000 2.515 59 S HA -0.001 4.452 4.470 -0.028 0.000 0.231 59 S C 1.565 176.098 174.600 -0.112 0.000 0.987 59 S CA 0.654 58.769 58.200 -0.143 0.000 0.936 59 S CB -0.610 62.534 63.200 -0.092 0.000 0.766 59 S HN 0.008 nan 8.310 nan 0.000 0.528 60 K N 1.466 121.778 120.400 -0.147 0.000 2.372 60 K HA 0.301 4.604 4.320 -0.028 0.000 0.200 60 K C 0.174 176.741 176.600 -0.056 0.000 1.022 60 K CA 0.042 56.279 56.287 -0.082 0.000 1.125 60 K CB 0.686 33.140 32.500 -0.077 0.000 0.855 60 K HN 0.369 nan 8.250 nan 0.000 0.524 61 S N 1.518 117.179 115.700 -0.066 0.000 2.429 61 S HA 0.095 4.548 4.470 -0.028 0.000 0.302 61 S C 0.693 175.301 174.600 0.013 0.000 1.115 61 S CA -0.525 57.675 58.200 0.000 0.000 1.095 61 S CB 0.744 63.977 63.200 0.056 0.000 0.987 61 S HN 0.312 nan 8.310 nan 0.000 0.474 62 T N 2.956 117.524 114.554 0.023 0.000 3.829 62 T HA 0.462 4.795 4.350 -0.028 0.000 0.251 62 T C 0.726 175.450 174.700 0.039 0.000 1.030 62 T CA 0.116 62.231 62.100 0.025 0.000 0.954 62 T CB -1.620 67.261 68.868 0.022 0.000 1.120 62 T HN 1.655 nan 8.240 nan 0.000 0.633 63 A N 0.753 123.635 122.820 0.103 0.000 2.410 63 A HA -0.097 4.206 4.320 -0.028 0.000 0.677 63 A C -0.023 177.683 177.584 0.203 0.000 0.182 63 A CA 0.204 52.342 52.037 0.169 0.000 0.178 63 A CB -0.798 18.272 19.000 0.117 0.000 3.914 63 A HN 0.704 nan 8.150 nan 0.000 0.540 64 K N 1.165 121.711 120.400 0.244 0.000 2.292 64 K HA 0.566 4.869 4.320 -0.028 0.000 0.257 64 K C -0.407 176.309 176.600 0.193 0.000 0.940 64 K CA -0.930 55.469 56.287 0.186 0.000 0.811 64 K CB 2.017 34.577 32.500 0.099 0.000 1.120 64 K HN 0.715 nan 8.250 nan 0.000 0.428 65 L N 3.875 125.131 121.223 0.054 0.000 2.462 65 L HA 0.103 4.426 4.340 -0.028 0.000 0.272 65 L C -0.738 176.027 176.870 -0.176 0.000 1.166 65 L CA -0.146 54.517 54.840 -0.295 0.000 0.880 65 L CB 0.234 42.129 42.059 -0.273 0.000 1.142 65 L HN 0.466 nan 8.230 nan 0.000 0.473 66 L N 5.395 126.498 121.223 -0.200 0.000 2.312 66 L HA 0.353 4.676 4.340 -0.028 0.000 0.287 66 L C -0.037 176.777 176.870 -0.093 0.000 1.091 66 L CA 0.444 55.227 54.840 -0.095 0.000 0.846 66 L CB 0.228 42.255 42.059 -0.053 0.000 1.219 66 L HN 0.762 nan 8.230 nan 0.000 0.439 67 S N 3.643 119.303 115.700 -0.066 0.000 2.531 67 S HA 0.516 4.969 4.470 -0.028 0.000 0.279 67 S C 1.208 175.785 174.600 -0.040 0.000 1.305 67 S CA 0.015 58.179 58.200 -0.060 0.000 1.058 67 S CB 0.949 64.126 63.200 -0.038 0.000 0.899 67 S HN 1.074 nan 8.310 nan 0.000 0.493 68 G N 1.505 110.280 108.800 -0.042 0.000 2.199 68 G HA2 -0.156 3.786 3.960 -0.028 0.000 0.254 68 G HA3 -0.156 3.786 3.960 -0.028 0.000 0.254 68 G C 0.138 175.028 174.900 -0.016 0.000 0.982 68 G CA -0.139 44.945 45.100 -0.027 0.000 0.632 68 G HN 1.246 nan 8.290 nan 0.000 0.529 69 A N 0.490 123.302 122.820 -0.012 0.000 2.290 69 A HA 0.867 5.170 4.320 -0.028 0.000 0.310 69 A C 0.474 178.090 177.584 0.054 0.000 1.202 69 A CA 0.911 52.960 52.037 0.020 0.000 0.837 69 A CB 0.881 19.894 19.000 0.022 0.000 1.139 69 A HN 1.650 nan 8.150 nan 0.000 0.509 70 T N -0.239 114.355 114.554 0.067 0.000 2.901 70 T HA 0.852 5.185 4.350 -0.028 0.000 0.293 70 T C -0.595 174.199 174.700 0.157 0.000 1.084 70 T CA -0.709 61.434 62.100 0.071 0.000 1.008 70 T CB 1.571 70.418 68.868 -0.034 0.000 1.170 70 T HN 1.250 nan 8.240 nan 0.000 0.509 71 W N -0.492 120.776 121.300 -0.054 0.000 3.062 71 W HA 0.791 5.434 4.660 -0.029 0.000 0.336 71 W C -1.570 174.888 176.519 -0.103 0.000 1.224 71 W CA -1.339 55.968 57.345 -0.063 0.000 1.159 71 W CB 1.072 30.503 29.460 -0.048 0.000 1.454 71 W HN 0.942 nan 8.180 nan 0.000 0.569 72 S N 2.010 117.676 115.700 -0.057 0.000 2.616 72 S HA 0.579 5.032 4.470 -0.028 0.000 0.276 72 S C -1.801 172.755 174.600 -0.072 0.000 1.159 72 S CA -0.472 57.578 58.200 -0.250 0.000 1.000 72 S CB 0.818 63.890 63.200 -0.213 0.000 1.117 72 S HN 0.566 nan 8.310 nan 0.000 0.464 73 I N 3.933 124.432 120.570 -0.118 0.000 2.934 73 I HA 0.822 4.975 4.170 -0.028 0.000 0.306 73 I C -0.729 175.256 176.117 -0.219 0.000 1.110 73 I CA -0.325 60.900 61.300 -0.125 0.000 1.019 73 I CB 2.248 40.195 38.000 -0.088 0.000 1.227 73 I HN 0.777 nan 8.210 nan 0.000 0.434 74 S N 3.774 119.320 115.700 -0.258 0.000 2.569 74 S HA 0.649 5.102 4.470 -0.028 0.000 0.280 74 S C -1.297 173.131 174.600 -0.287 0.000 1.111 74 S CA -0.637 57.438 58.200 -0.208 0.000 0.887 74 S CB 1.573 64.741 63.200 -0.053 0.000 1.095 74 S HN 0.512 nan 8.310 nan 0.000 0.476 75 Y N 0.199 120.602 120.300 0.171 0.000 2.618 75 Y HA 0.663 5.196 4.550 -0.028 0.000 0.326 75 Y C 1.777 177.745 175.900 0.113 0.000 1.168 75 Y CA -0.248 57.959 58.100 0.178 0.000 1.269 75 Y CB 0.803 39.398 38.460 0.225 0.000 1.388 75 Y HN 0.860 nan 8.280 nan 0.000 0.528 76 G N -0.601 108.377 108.800 0.298 0.000 2.572 76 G HA2 -0.137 3.806 3.960 -0.028 0.000 0.216 76 G HA3 -0.137 3.806 3.960 -0.028 0.000 0.216 76 G C 0.390 175.341 174.900 0.086 0.000 1.133 76 G CA 0.756 45.937 45.100 0.136 0.000 0.791 76 G HN 0.692 nan 8.290 nan 0.000 0.538 77 D N -1.481 118.986 120.400 0.111 0.000 2.342 77 D HA 0.286 4.909 4.640 -0.028 0.000 0.221 77 D C 1.592 177.926 176.300 0.058 0.000 1.101 77 D CA 0.212 54.244 54.000 0.054 0.000 0.837 77 D CB -0.254 40.564 40.800 0.028 0.000 0.938 77 D HN 0.314 nan 8.370 nan 0.000 0.508 78 G N 0.073 108.933 108.800 0.100 0.000 2.175 78 G HA2 -0.290 3.653 3.960 -0.028 0.000 0.244 78 G HA3 -0.290 3.653 3.960 -0.028 0.000 0.244 78 G C 0.517 175.481 174.900 0.108 0.000 0.982 78 G CA 0.316 45.464 45.100 0.080 0.000 0.641 78 G HN 0.755 nan 8.290 nan 0.000 0.527 79 S N -0.200 115.595 115.700 0.158 0.000 2.634 79 S HA 0.858 5.311 4.470 -0.028 0.000 0.261 79 S C 0.333 175.177 174.600 0.408 0.000 1.271 79 S CA 0.813 59.133 58.200 0.200 0.000 0.985 79 S CB 2.006 65.195 63.200 -0.020 0.000 0.968 79 S HN 2.050 nan 8.310 nan 0.000 0.568 80 S N -0.911 114.639 115.700 -0.249 0.000 2.655 80 S HA 0.778 5.231 4.470 -0.028 0.000 0.266 80 S C -1.016 173.082 174.600 -0.838 0.000 1.149 80 S CA -0.454 57.406 58.200 -0.567 0.000 0.818 80 S CB 0.795 63.328 63.200 -1.110 0.000 1.130 80 S HN 1.944 nan 8.310 nan 0.000 0.476 81 S N -1.078 113.948 115.700 -1.123 0.000 2.587 81 S HA 0.994 5.447 4.470 -0.028 0.000 0.269 81 S C -0.077 173.642 174.600 -1.469 0.000 1.154 81 S CA -0.207 57.066 58.200 -1.545 0.000 0.824 81 S CB 0.944 63.676 63.200 -0.779 0.000 1.118 81 S HN 2.413 nan 8.310 nan 0.000 0.462 82 G N 0.804 108.621 108.800 -1.637 0.000 2.498 82 G HA2 0.507 4.449 3.960 -0.028 0.000 0.181 82 G HA3 0.507 4.449 3.960 -0.028 0.000 0.181 82 G C -2.152 172.624 174.900 -0.207 0.000 1.169 82 G CA 0.188 44.946 45.100 -0.571 0.000 0.992 82 G HN 1.137 nan 8.290 nan 0.000 0.490 83 D N -1.462 119.091 120.400 0.256 0.000 2.687 83 D HA 0.674 5.297 4.640 -0.028 0.000 0.264 83 D C -0.694 175.840 176.300 0.390 0.000 1.091 83 D CA -0.883 53.283 54.000 0.276 0.000 1.123 83 D CB 1.558 42.404 40.800 0.077 0.000 1.407 83 D HN 0.734 nan 8.370 nan 0.000 0.591 84 V N 0.081 120.075 119.914 0.133 0.000 2.577 84 V HA 0.457 4.560 4.120 -0.028 0.000 0.303 84 V C -1.248 174.780 176.094 -0.111 0.000 1.042 84 V CA -0.723 61.630 62.300 0.089 0.000 0.872 84 V CB 0.736 32.601 31.823 0.069 0.000 0.998 84 V HN 0.511 nan 8.190 nan 0.000 0.423 85 Y N 1.421 121.784 120.300 0.106 0.000 2.587 85 Y HA 0.732 5.265 4.550 -0.029 0.000 0.337 85 Y C 0.854 176.789 175.900 0.060 0.000 1.065 85 Y CA -0.779 57.382 58.100 0.101 0.000 1.126 85 Y CB 2.155 40.723 38.460 0.179 0.000 1.279 85 Y HN 0.718 nan 8.280 nan 0.000 0.489 86 T N -1.455 113.226 114.554 0.213 0.000 2.925 86 T HA 0.699 5.032 4.350 -0.028 0.000 0.285 86 T C -1.102 173.688 174.700 0.148 0.000 1.021 86 T CA -0.495 61.680 62.100 0.125 0.000 1.042 86 T CB 2.165 71.075 68.868 0.070 0.000 1.037 86 T HN 0.589 nan 8.240 nan 0.000 0.481 87 D N -0.494 119.954 120.400 0.080 0.000 2.725 87 D HA 0.282 4.905 4.640 -0.028 0.000 0.292 87 D C -1.073 175.246 176.300 0.031 0.000 1.288 87 D CA -0.378 53.670 54.000 0.080 0.000 0.784 87 D CB 1.814 42.673 40.800 0.097 0.000 1.308 87 D HN 0.596 nan 8.370 nan 0.000 0.429 88 T N 0.626 115.199 114.554 0.031 0.000 2.851 88 T HA 0.506 4.839 4.350 -0.028 0.000 0.298 88 T C -0.196 174.508 174.700 0.007 0.000 0.977 88 T CA -0.168 61.944 62.100 0.020 0.000 1.126 88 T CB 0.609 69.492 68.868 0.025 0.000 0.916 88 T HN 0.154 nan 8.240 nan 0.000 0.529 89 V N 3.218 123.149 119.914 0.029 0.000 2.638 89 V HA 0.559 4.662 4.120 -0.028 0.000 0.306 89 V C -0.343 175.816 176.094 0.108 0.000 1.052 89 V CA -0.809 61.506 62.300 0.025 0.000 0.885 89 V CB 2.372 34.212 31.823 0.028 0.000 0.999 89 V HN 0.939 nan 8.190 nan 0.000 0.424 90 S N 2.887 118.597 115.700 0.017 0.000 2.526 90 S HA 0.781 5.233 4.470 -0.028 0.000 0.293 90 S C -0.798 173.757 174.600 -0.074 0.000 1.092 90 S CA -0.672 57.554 58.200 0.044 0.000 0.980 90 S CB 2.144 65.367 63.200 0.038 0.000 1.048 90 S HN 0.457 nan 8.310 nan 0.000 0.483 91 V N 1.897 121.766 119.914 -0.076 0.000 2.409 91 V HA 0.652 4.755 4.120 -0.028 0.000 0.290 91 V C 0.765 176.887 176.094 0.046 0.000 1.017 91 V CA -0.119 62.112 62.300 -0.116 0.000 0.841 91 V CB 0.679 32.253 31.823 -0.414 0.000 1.003 91 V HN 1.296 nan 8.190 nan 0.000 0.426 92 G N 3.550 112.394 108.800 0.073 0.000 2.221 92 G HA2 0.071 4.013 3.960 -0.028 0.000 0.265 92 G HA3 0.071 4.013 3.960 -0.028 0.000 0.265 92 G C 1.146 176.123 174.900 0.128 0.000 1.041 92 G CA 0.734 45.911 45.100 0.128 0.000 0.807 92 G HN 2.282 nan 8.290 nan 0.000 0.502 93 G N -2.134 106.720 108.800 0.090 0.000 2.195 93 G HA2 -0.012 3.931 3.960 -0.028 0.000 0.246 93 G HA3 -0.012 3.931 3.960 -0.028 0.000 0.246 93 G C 0.426 175.381 174.900 0.091 0.000 0.984 93 G CA 0.553 45.702 45.100 0.082 0.000 0.633 93 G HN 1.915 nan 8.290 nan 0.000 0.525 94 L N 2.634 123.928 121.223 0.118 0.000 2.257 94 L HA 0.780 5.103 4.340 -0.028 0.000 0.290 94 L C -0.024 176.920 176.870 0.124 0.000 1.044 94 L CA -0.149 54.763 54.840 0.121 0.000 0.810 94 L CB 1.429 43.584 42.059 0.160 0.000 1.193 94 L HN 0.064 nan 8.230 nan 0.000 0.425 95 T N 4.703 119.292 114.554 0.058 0.000 2.797 95 T HA 0.624 4.957 4.350 -0.028 0.000 0.279 95 T C -0.687 173.997 174.700 -0.027 0.000 0.991 95 T CA -0.371 61.756 62.100 0.045 0.000 0.979 95 T CB 1.489 70.374 68.868 0.028 0.000 0.943 95 T HN 0.354 nan 8.240 nan 0.000 0.444 96 V N 3.855 123.753 119.914 -0.027 0.000 2.555 96 V HA 0.611 4.714 4.120 -0.028 0.000 0.302 96 V C 0.510 176.580 176.094 -0.041 0.000 1.038 96 V CA -0.885 61.344 62.300 -0.118 0.000 0.887 96 V CB 2.116 33.771 31.823 -0.280 0.000 0.991 96 V HN 1.090 nan 8.190 nan 0.000 0.434 97 T N 0.361 114.887 114.554 -0.046 0.000 2.929 97 T HA 0.637 4.970 4.350 -0.028 0.000 0.284 97 T C 0.917 175.603 174.700 -0.024 0.000 1.014 97 T CA 0.202 62.291 62.100 -0.019 0.000 1.051 97 T CB 1.518 70.379 68.868 -0.013 0.000 1.028 97 T HN 1.866 nan 8.240 nan 0.000 0.485 98 G N 0.875 109.673 108.800 -0.004 0.000 2.143 98 G HA2 -0.236 3.707 3.960 -0.028 0.000 0.249 98 G HA3 -0.236 3.707 3.960 -0.028 0.000 0.249 98 G C -0.085 174.810 174.900 -0.009 0.000 0.981 98 G CA 0.298 45.396 45.100 -0.003 0.000 0.665 98 G HN 1.069 nan 8.290 nan 0.000 0.528 99 Q N 0.712 120.507 119.800 -0.009 0.000 2.293 99 Q HA 0.706 5.029 4.340 -0.028 0.000 0.251 99 Q C 0.497 176.493 176.000 -0.007 0.000 0.930 99 Q CA 0.394 56.188 55.803 -0.015 0.000 0.893 99 Q CB 1.044 29.787 28.738 0.009 0.000 1.215 99 Q HN 1.237 nan 8.270 nan 0.000 0.425 100 A N 4.000 126.811 122.820 -0.016 0.000 2.444 100 A HA 0.428 4.731 4.320 -0.028 0.000 0.273 100 A C -0.765 176.789 177.584 -0.049 0.000 1.136 100 A CA -0.427 51.601 52.037 -0.016 0.000 0.799 100 A CB 0.105 19.087 19.000 -0.030 0.000 1.081 100 A HN 0.551 nan 8.150 nan 0.000 0.509 101 V N 4.740 124.642 119.914 -0.021 0.000 2.313 101 V HA 0.163 4.266 4.120 -0.028 0.000 0.278 101 V C 0.050 176.138 176.094 -0.011 0.000 1.017 101 V CA -0.465 61.785 62.300 -0.083 0.000 0.823 101 V CB 0.996 32.720 31.823 -0.165 0.000 1.010 101 V HN 0.976 nan 8.190 nan 0.000 0.443 102 E N 2.558 122.652 120.200 -0.176 0.000 2.217 102 E HA 0.209 4.542 4.350 -0.028 0.000 0.279 102 E C 0.039 176.659 176.600 0.033 0.000 1.068 102 E CA -0.013 56.186 56.400 -0.335 0.000 0.882 102 E CB 1.045 29.985 29.700 -1.267 0.000 1.039 102 E HN 0.555 nan 8.360 nan 0.000 0.418 103 S N 2.670 118.631 115.700 0.435 0.000 2.411 103 S HA 0.399 4.851 4.470 -0.028 0.000 0.294 103 S C -0.221 174.751 174.600 0.620 0.000 1.115 103 S CA -0.738 57.778 58.200 0.527 0.000 1.071 103 S CB 0.337 63.863 63.200 0.543 0.000 0.967 103 S HN 0.561 nan 8.310 nan 0.000 0.488 104 A N 5.194 128.324 122.820 0.517 0.000 2.409 104 A HA 0.359 4.662 4.320 -0.028 0.000 0.267 104 A C 1.025 178.643 177.584 0.057 0.000 1.127 104 A CA -0.287 51.896 52.037 0.243 0.000 0.795 104 A CB 0.265 19.269 19.000 0.007 0.000 1.061 104 A HN 0.981 nan 8.150 nan 0.000 0.502 105 K N 0.981 121.332 120.400 -0.082 0.000 2.262 105 K HA 0.061 4.364 4.320 -0.028 0.000 0.200 105 K C -0.021 176.509 176.600 -0.116 0.000 1.049 105 K CA 0.959 57.202 56.287 -0.073 0.000 0.979 105 K CB 0.151 32.587 32.500 -0.107 0.000 0.773 105 K HN 0.668 nan 8.250 nan 0.000 0.474 106 K N 0.680 120.952 120.400 -0.213 0.000 2.527 106 K HA 0.324 4.627 4.320 -0.028 0.000 0.260 106 K C -1.312 175.127 176.600 -0.269 0.000 0.937 106 K CA -0.740 55.434 56.287 -0.188 0.000 0.826 106 K CB 2.932 35.326 32.500 -0.177 0.000 1.359 106 K HN -0.151 nan 8.250 nan 0.000 0.434 107 V N -1.492 118.319 119.914 -0.171 0.000 3.007 107 V HA 0.633 4.736 4.120 -0.028 0.000 0.311 107 V C 0.012 176.152 176.094 0.076 0.000 1.120 107 V CA -0.883 61.331 62.300 -0.144 0.000 0.980 107 V CB 1.617 33.310 31.823 -0.216 0.000 1.033 107 V HN 0.907 nan 8.190 nan 0.000 0.429 108 S N 2.076 117.915 115.700 0.232 0.000 2.641 108 S HA 0.319 4.772 4.470 -0.028 0.000 0.261 108 S C 1.170 175.906 174.600 0.227 0.000 1.257 108 S CA 0.266 58.581 58.200 0.191 0.000 0.983 108 S CB 0.970 64.280 63.200 0.183 0.000 0.990 108 S HN 0.974 nan 8.310 nan 0.000 0.572 109 S N 1.203 116.983 115.700 0.133 0.000 2.382 109 S HA -0.114 4.339 4.470 -0.028 0.000 0.228 109 S C 2.303 176.967 174.600 0.107 0.000 1.027 109 S CA 1.372 59.639 58.200 0.112 0.000 0.991 109 S CB -0.795 62.443 63.200 0.063 0.000 0.823 109 S HN 0.902 nan 8.310 nan 0.000 0.469 110 S N 1.008 116.730 115.700 0.035 0.000 2.402 110 S HA -0.034 4.419 4.470 -0.028 0.000 0.229 110 S C 1.573 176.171 174.600 -0.004 0.000 1.021 110 S CA 0.812 58.983 58.200 -0.049 0.000 0.974 110 S CB -0.681 62.415 63.200 -0.174 0.000 0.800 110 S HN 0.376 nan 8.310 nan 0.000 0.484 111 F N 2.696 122.783 119.950 0.229 0.000 2.146 111 F HA 0.042 4.552 4.527 -0.029 0.000 0.298 111 F C 2.949 178.990 175.800 0.402 0.000 1.096 111 F CA 1.282 59.501 58.000 0.365 0.000 1.275 111 F CB -1.385 37.894 39.000 0.466 0.000 1.008 111 F HN 0.179 nan 8.300 nan 0.000 0.480 112 T N -0.680 114.191 114.554 0.528 0.000 2.788 112 T HA -0.201 4.132 4.350 -0.028 0.000 0.268 112 T C 1.666 176.493 174.700 0.211 0.000 1.044 112 T CA 1.562 63.896 62.100 0.390 0.000 1.139 112 T CB -0.342 68.691 68.868 0.275 0.000 0.867 112 T HN 0.287 nan 8.240 nan 0.000 0.454 113 E N 0.632 120.933 120.200 0.168 0.000 2.418 113 E HA -0.040 4.293 4.350 -0.028 0.000 0.197 113 E C 0.306 176.949 176.600 0.072 0.000 1.026 113 E CA 0.245 56.699 56.400 0.090 0.000 0.862 113 E CB 0.145 29.881 29.700 0.059 0.000 0.799 113 E HN 0.239 nan 8.360 nan 0.000 0.518 114 D N -0.193 120.267 120.400 0.099 0.000 2.485 114 D HA 0.030 4.653 4.640 -0.028 0.000 0.229 114 D C 0.687 177.010 176.300 0.039 0.000 1.101 114 D CA -0.209 53.833 54.000 0.071 0.000 0.906 114 D CB 0.741 41.596 40.800 0.092 0.000 1.019 114 D HN -0.062 nan 8.370 nan 0.000 0.516 115 S N 1.216 116.914 115.700 -0.004 0.000 2.515 115 S HA -0.138 4.314 4.470 -0.028 0.000 0.231 115 S C 1.636 176.195 174.600 -0.068 0.000 0.987 115 S CA 1.068 59.238 58.200 -0.050 0.000 0.936 115 S CB -0.367 62.808 63.200 -0.042 0.000 0.766 115 S HN 0.450 nan 8.310 nan 0.000 0.528 116 T N -0.903 113.630 114.554 -0.034 0.000 3.081 116 T HA 0.401 4.734 4.350 -0.028 0.000 0.255 116 T C 0.471 175.150 174.700 -0.034 0.000 1.113 116 T CA -0.159 61.919 62.100 -0.038 0.000 1.082 116 T CB -0.432 68.418 68.868 -0.030 0.000 0.939 116 T HN 0.430 nan 8.240 nan 0.000 0.506 117 I N 1.941 122.505 120.570 -0.011 0.000 2.389 117 I HA 0.337 4.489 4.170 -0.028 0.000 0.288 117 I C -0.270 175.838 176.117 -0.015 0.000 0.999 117 I CA -0.745 60.563 61.300 0.014 0.000 1.129 117 I CB 2.023 40.093 38.000 0.116 0.000 1.288 117 I HN -0.041 nan 8.210 nan 0.000 0.444 118 D N 4.817 125.180 120.400 -0.061 0.000 2.349 118 D HA 0.287 4.910 4.640 -0.028 0.000 0.214 118 D C 0.682 176.987 176.300 0.009 0.000 1.063 118 D CA 0.445 54.405 54.000 -0.067 0.000 0.847 118 D CB 1.209 41.969 40.800 -0.066 0.000 0.933 118 D HN 0.762 nan 8.370 nan 0.000 0.513 119 G N -0.314 108.354 108.800 -0.221 0.000 2.327 119 G HA2 0.361 4.304 3.960 -0.028 0.000 0.291 119 G HA3 0.361 4.304 3.960 -0.028 0.000 0.291 119 G C -2.201 172.309 174.900 -0.650 0.000 1.290 119 G CA -0.855 43.821 45.100 -0.707 0.000 0.857 119 G HN -0.009 nan 8.290 nan 0.000 0.520 120 L N -0.409 120.292 121.223 -0.871 0.000 2.370 120 L HA 0.813 5.136 4.340 -0.028 0.000 0.266 120 L C -0.600 176.041 176.870 -0.382 0.000 1.002 120 L CA -0.669 53.874 54.840 -0.495 0.000 0.818 120 L CB 2.013 43.826 42.059 -0.410 0.000 1.325 120 L HN 0.661 nan 8.230 nan 0.000 0.418 121 L N 1.754 122.799 121.223 -0.297 0.000 2.342 121 L HA 0.800 5.123 4.340 -0.028 0.000 0.276 121 L C 0.084 176.739 176.870 -0.358 0.000 0.997 121 L CA -0.132 54.450 54.840 -0.429 0.000 0.838 121 L CB 1.296 42.846 42.059 -0.848 0.000 1.224 121 L HN 0.675 nan 8.230 nan 0.000 0.416 122 G N 4.677 113.356 108.800 -0.202 0.000 2.372 122 G HA2 0.504 4.447 3.960 -0.028 0.000 0.283 122 G HA3 0.504 4.447 3.960 -0.028 0.000 0.283 122 G C -0.102 174.739 174.900 -0.098 0.000 1.177 122 G CA -0.380 44.673 45.100 -0.078 0.000 0.842 122 G HN 0.683 nan 8.290 nan 0.000 0.503 123 L N 1.636 122.827 121.223 -0.054 0.000 3.358 123 L HA 0.314 4.637 4.340 -0.028 0.000 0.301 123 L C 1.394 178.404 176.870 0.233 0.000 1.276 123 L CA -0.331 54.477 54.840 -0.053 0.000 1.028 123 L CB 0.276 42.108 42.059 -0.379 0.000 1.421 123 L HN 0.638 nan 8.230 nan 0.000 0.604 124 A N -0.153 122.811 122.820 0.240 0.000 2.296 124 A HA 0.563 4.865 4.320 -0.028 0.000 0.276 124 A C -0.369 177.175 177.584 -0.065 0.000 1.356 124 A CA -0.061 52.119 52.037 0.238 0.000 0.825 124 A CB 0.122 19.335 19.000 0.355 0.000 1.308 124 A HN 0.065 nan 8.150 nan 0.000 0.515 125 F N -0.800 119.180 119.950 0.049 0.000 2.371 125 F HA 0.290 4.800 4.527 -0.029 0.000 0.329 125 F C 1.725 177.532 175.800 0.011 0.000 1.107 125 F CA 0.453 58.449 58.000 -0.006 0.000 1.137 125 F CB 1.323 40.247 39.000 -0.127 0.000 1.214 125 F HN 0.406 nan 8.300 nan 0.000 0.536 126 S N -0.273 115.533 115.700 0.178 0.000 2.515 126 S HA -0.144 4.309 4.470 -0.028 0.000 0.231 126 S C 2.107 176.750 174.600 0.071 0.000 0.987 126 S CA 1.055 59.310 58.200 0.092 0.000 0.936 126 S CB -0.304 62.935 63.200 0.066 0.000 0.766 126 S HN 0.842 nan 8.310 nan 0.000 0.528 127 T N 1.844 116.444 114.554 0.078 0.000 2.929 127 T HA 0.049 4.382 4.350 -0.028 0.000 0.271 127 T C 1.191 175.897 174.700 0.010 0.000 1.085 127 T CA 0.795 62.912 62.100 0.027 0.000 1.125 127 T CB -0.347 68.522 68.868 0.001 0.000 0.874 127 T HN 0.356 nan 8.240 nan 0.000 0.494 128 L N 1.118 122.352 121.223 0.018 0.000 2.591 128 L HA 0.246 4.569 4.340 -0.028 0.000 0.228 128 L C 0.996 177.891 176.870 0.041 0.000 1.133 128 L CA -0.418 54.426 54.840 0.008 0.000 0.880 128 L CB -0.568 41.490 42.059 -0.002 0.000 1.033 128 L HN 0.219 nan 8.230 nan 0.000 0.450 129 N N 0.251 118.978 118.700 0.046 0.000 2.416 129 N HA -0.085 4.638 4.740 -0.028 0.000 0.246 129 N C 1.256 176.799 175.510 0.055 0.000 1.260 129 N CA 0.703 53.783 53.050 0.051 0.000 0.897 129 N CB 0.860 39.368 38.487 0.036 0.000 1.110 129 N HN 0.071 nan 8.380 nan 0.000 0.439 130 T N -0.694 113.908 114.554 0.081 0.000 3.069 130 T HA 0.178 4.511 4.350 -0.028 0.000 0.252 130 T C 0.375 175.153 174.700 0.129 0.000 1.053 130 T CA -0.339 61.825 62.100 0.108 0.000 0.964 130 T CB -0.241 68.710 68.868 0.139 0.000 1.005 130 T HN 0.131 nan 8.240 nan 0.000 0.532 131 V N 1.874 121.854 119.914 0.111 0.000 2.732 131 V HA 0.594 4.697 4.120 -0.028 0.000 0.297 131 V C 0.346 176.483 176.094 0.072 0.000 1.060 131 V CA -0.416 61.961 62.300 0.127 0.000 1.038 131 V CB 1.428 33.297 31.823 0.077 0.000 1.003 131 V HN 0.496 nan 8.190 nan 0.000 0.481 132 S N 3.550 119.292 115.700 0.069 0.000 2.541 132 S HA 0.593 5.046 4.470 -0.028 0.000 0.280 132 S C -2.650 171.965 174.600 0.026 0.000 1.112 132 S CA -1.191 57.029 58.200 0.034 0.000 0.925 132 S CB 2.368 65.583 63.200 0.025 0.000 1.067 132 S HN 0.598 nan 8.310 nan 0.000 0.479 133 P HA 0.252 nan 4.420 nan 0.000 0.236 133 P C -0.834 176.471 177.300 0.009 0.000 1.709 133 P CA 0.062 63.166 63.100 0.008 0.000 0.942 133 P CB -0.252 31.448 31.700 0.001 0.000 1.615 134 Q N -0.213 119.595 119.800 0.013 0.000 2.423 134 Q HA 0.392 4.715 4.340 -0.028 0.000 0.278 134 Q C -0.352 175.654 176.000 0.010 0.000 1.097 134 Q CA -0.859 54.954 55.803 0.017 0.000 0.809 134 Q CB 2.121 30.869 28.738 0.017 0.000 1.391 134 Q HN 0.042 nan 8.270 nan 0.000 0.428 135 Q N 1.073 120.877 119.800 0.007 0.000 2.257 135 Q HA 0.424 4.747 4.340 -0.028 0.000 0.262 135 Q C -0.850 175.148 176.000 -0.004 0.000 0.997 135 Q CA -0.426 55.375 55.803 -0.004 0.000 0.873 135 Q CB 1.739 30.468 28.738 -0.015 0.000 1.312 135 Q HN 0.374 nan 8.270 nan 0.000 0.450 136 K N 0.730 121.123 120.400 -0.012 0.000 2.126 136 K HA 0.271 4.574 4.320 -0.028 0.000 0.257 136 K C 0.319 176.912 176.600 -0.011 0.000 1.007 136 K CA -0.200 56.080 56.287 -0.012 0.000 0.928 136 K CB 0.663 33.143 32.500 -0.033 0.000 1.013 136 K HN 0.699 nan 8.250 nan 0.000 0.473 137 T N -1.361 113.198 114.554 0.008 0.000 2.816 137 T HA 0.057 4.390 4.350 -0.028 0.000 0.282 137 T C 1.127 175.840 174.700 0.022 0.000 0.993 137 T CA -0.555 61.559 62.100 0.024 0.000 0.994 137 T CB 0.326 69.234 68.868 0.067 0.000 1.025 137 T HN 0.523 nan 8.240 nan 0.000 0.529 138 F N 0.784 120.658 119.950 -0.126 0.000 2.087 138 F HA -0.127 4.383 4.527 -0.029 0.000 0.299 138 F C 1.783 177.550 175.800 -0.056 0.000 1.100 138 F CA 1.746 59.650 58.000 -0.160 0.000 1.226 138 F CB -0.453 38.364 39.000 -0.305 0.000 0.983 138 F HN 0.634 nan 8.300 nan 0.000 0.479 139 F N 1.340 121.252 119.950 -0.064 0.000 2.146 139 F HA -0.105 4.405 4.527 -0.028 0.000 0.298 139 F C 2.191 177.957 175.800 -0.056 0.000 1.096 139 F CA 1.822 59.803 58.000 -0.033 0.000 1.275 139 F CB -1.084 37.988 39.000 0.121 0.000 1.008 139 F HN -0.076 nan 8.300 nan 0.000 0.480 140 D N 0.223 120.567 120.400 -0.094 0.000 2.149 140 D HA -0.201 4.422 4.640 -0.028 0.000 0.198 140 D C 1.875 178.043 176.300 -0.219 0.000 0.990 140 D CA 1.572 55.443 54.000 -0.216 0.000 0.839 140 D CB -0.571 40.182 40.800 -0.079 0.000 0.948 140 D HN 0.454 nan 8.370 nan 0.000 0.460 141 N N -0.095 118.479 118.700 -0.210 0.000 2.244 141 N HA -0.049 4.674 4.740 -0.028 0.000 0.183 141 N C 1.562 176.903 175.510 -0.282 0.000 1.016 141 N CA 0.884 53.801 53.050 -0.222 0.000 0.866 141 N CB 0.078 38.435 38.487 -0.217 0.000 0.980 141 N HN 0.070 nan 8.380 nan 0.000 0.430 142 A N 1.057 123.640 122.820 -0.394 0.000 2.167 142 A HA -0.010 4.293 4.320 -0.028 0.000 0.214 142 A C 1.820 179.297 177.584 -0.179 0.000 1.151 142 A CA 0.657 52.501 52.037 -0.322 0.000 0.735 142 A CB -0.073 18.648 19.000 -0.465 0.000 0.802 142 A HN 0.143 nan 8.150 nan 0.000 0.467 143 K N 0.111 120.375 120.400 -0.225 0.000 2.074 143 K HA -0.183 4.120 4.320 -0.028 0.000 0.209 143 K C 2.262 178.809 176.600 -0.088 0.000 1.048 143 K CA 1.193 57.369 56.287 -0.185 0.000 0.926 143 K CB -0.394 31.933 32.500 -0.289 0.000 0.713 143 K HN 0.455 nan 8.250 nan 0.000 0.444 144 A N 1.457 124.224 122.820 -0.088 0.000 1.940 144 A HA -0.250 4.053 4.320 -0.028 0.000 0.221 144 A C 2.138 179.706 177.584 -0.027 0.000 1.190 144 A CA 2.627 54.632 52.037 -0.053 0.000 0.647 144 A CB -0.570 18.397 19.000 -0.055 0.000 0.821 144 A HN 0.461 nan 8.150 nan 0.000 0.457 145 S N -1.747 113.934 115.700 -0.031 0.000 2.524 145 S HA 0.403 4.856 4.470 -0.028 0.000 0.215 145 S C 0.493 175.114 174.600 0.036 0.000 0.986 145 S CA -0.486 57.712 58.200 -0.004 0.000 0.911 145 S CB -0.442 62.745 63.200 -0.022 0.000 0.805 145 S HN 0.339 nan 8.310 nan 0.000 0.501 146 L N 2.295 123.552 121.223 0.056 0.000 2.467 146 L HA 0.205 4.528 4.340 -0.028 0.000 0.270 146 L C 1.064 178.012 176.870 0.129 0.000 1.205 146 L CA -0.424 54.496 54.840 0.135 0.000 0.828 146 L CB 0.294 42.482 42.059 0.215 0.000 1.101 146 L HN 0.079 nan 8.230 nan 0.000 0.479 147 D N -0.279 120.217 120.400 0.160 0.000 2.178 147 D HA -0.044 4.579 4.640 -0.028 0.000 0.202 147 D C 0.563 176.950 176.300 0.145 0.000 0.974 147 D CA 0.998 55.080 54.000 0.138 0.000 0.841 147 D CB 0.280 41.171 40.800 0.151 0.000 0.953 147 D HN 0.367 nan 8.370 nan 0.000 0.478 148 S N -1.219 114.595 115.700 0.191 0.000 2.595 148 S HA 0.454 4.907 4.470 -0.028 0.000 0.281 148 S C -2.700 172.037 174.600 0.228 0.000 1.117 148 S CA -1.325 56.980 58.200 0.176 0.000 0.873 148 S CB 2.265 65.573 63.200 0.181 0.000 1.108 148 S HN -0.193 nan 8.310 nan 0.000 0.477 149 P HA 0.313 nan 4.420 nan 0.000 0.219 149 P C -0.824 176.772 177.300 0.495 0.000 1.847 149 P CA -0.220 63.050 63.100 0.284 0.000 1.059 149 P CB -0.197 31.581 31.700 0.130 0.000 1.900 150 V N 0.338 120.557 119.914 0.508 0.000 3.130 150 V HA 0.872 4.975 4.120 -0.028 0.000 0.310 150 V C -0.953 175.283 176.094 0.237 0.000 1.158 150 V CA -1.383 61.131 62.300 0.358 0.000 1.029 150 V CB 2.228 34.128 31.823 0.128 0.000 1.057 150 V HN 0.185 nan 8.190 nan 0.000 0.436 151 F N -0.312 119.467 119.950 -0.284 0.000 2.613 151 F HA 0.973 5.483 4.527 -0.028 0.000 0.314 151 F C -0.232 175.300 175.800 -0.448 0.000 1.075 151 F CA -0.383 57.285 58.000 -0.552 0.000 0.945 151 F CB 1.601 39.912 39.000 -1.149 0.000 1.310 151 F HN 0.847 nan 8.300 nan 0.000 0.467 152 T N -0.210 114.134 114.554 -0.350 0.000 2.887 152 T HA 0.874 5.207 4.350 -0.028 0.000 0.288 152 T C -0.868 173.610 174.700 -0.370 0.000 1.021 152 T CA -0.605 61.194 62.100 -0.502 0.000 1.000 152 T CB 1.528 69.985 68.868 -0.686 0.000 1.034 152 T HN 1.268 nan 8.240 nan 0.000 0.467 153 A N 1.849 124.405 122.820 -0.440 0.000 2.318 153 A HA 0.672 4.975 4.320 -0.028 0.000 0.317 153 A C -0.699 176.550 177.584 -0.558 0.000 1.159 153 A CA -0.667 51.077 52.037 -0.489 0.000 0.799 153 A CB 1.076 19.964 19.000 -0.188 0.000 1.194 153 A HN 0.846 nan 8.150 nan 0.000 0.479 154 D N 3.187 123.274 120.400 -0.523 0.000 2.400 154 D HA 0.374 4.997 4.640 -0.028 0.000 0.272 154 D C -0.897 175.236 176.300 -0.278 0.000 1.220 154 D CA -0.031 53.814 54.000 -0.259 0.000 0.897 154 D CB 0.115 40.887 40.800 -0.046 0.000 1.134 154 D HN 0.429 nan 8.370 nan 0.000 0.507 155 L N 1.660 122.700 121.223 -0.305 0.000 2.334 155 L HA 0.668 4.991 4.340 -0.028 0.000 0.277 155 L C 1.289 178.068 176.870 -0.152 0.000 1.075 155 L CA -0.891 53.705 54.840 -0.407 0.000 0.804 155 L CB 1.747 43.433 42.059 -0.620 0.000 1.174 155 L HN 0.276 nan 8.230 nan 0.000 0.438 156 G N 0.767 109.542 108.800 -0.042 0.000 2.437 156 G HA2 0.298 4.241 3.960 -0.028 0.000 0.319 156 G HA3 0.298 4.241 3.960 -0.028 0.000 0.319 156 G C -1.578 173.380 174.900 0.097 0.000 1.158 156 G CA -0.290 44.850 45.100 0.067 0.000 0.899 156 G HN 0.473 nan 8.290 nan 0.000 0.502 157 Y N 1.770 121.985 120.300 -0.142 0.000 2.425 157 Y HA 0.275 4.811 4.550 -0.023 0.000 0.347 157 Y C 0.770 176.511 175.900 -0.264 0.000 0.976 157 Y CA -0.806 57.047 58.100 -0.412 0.000 1.190 157 Y CB -0.369 37.653 38.460 -0.730 0.000 1.136 157 Y HN 0.773 nan 8.280 nan 0.000 0.517 158 H N 2.842 121.636 119.070 -0.460 0.000 2.594 158 H HA -0.179 4.359 4.556 -0.030 0.000 0.316 158 H C -0.253 174.954 175.328 -0.201 0.000 1.107 158 H CA 0.909 56.725 56.048 -0.388 0.000 1.133 158 H CB -1.441 27.964 29.762 -0.595 0.000 1.459 158 H HN 0.746 nan 8.280 nan 0.000 0.411 163 G N -1.047 107.759 108.800 0.010 0.000 2.911 163 G HA2 0.733 4.676 3.960 -0.028 0.000 0.299 163 G HA3 0.733 4.676 3.960 -0.028 0.000 0.299 163 G C -1.688 173.154 174.900 -0.097 0.000 1.283 163 G CA -0.553 44.510 45.100 -0.062 0.000 0.805 163 G HN 0.594 nan 8.290 nan 0.000 0.548 164 T N -0.138 114.303 114.554 -0.188 0.000 2.952 164 T HA 0.530 4.863 4.350 -0.028 0.000 0.305 164 T C -1.846 172.645 174.700 -0.349 0.000 1.064 164 T CA -0.142 61.870 62.100 -0.146 0.000 1.008 164 T CB 1.505 70.357 68.868 -0.027 0.000 1.078 164 T HN 0.316 nan 8.240 nan 0.000 0.459 165 Y N 2.047 122.301 120.300 -0.076 0.000 2.335 165 Y HA 0.474 5.008 4.550 -0.027 0.000 0.338 165 Y C 0.722 176.596 175.900 -0.044 0.000 0.977 165 Y CA -0.658 57.374 58.100 -0.113 0.000 1.114 165 Y CB 1.323 39.754 38.460 -0.049 0.000 1.182 165 Y HN 0.589 nan 8.280 nan 0.000 0.463 166 N N 2.520 121.182 118.700 -0.064 0.000 2.335 166 N HA 0.606 5.329 4.740 -0.028 0.000 0.304 166 N C -1.814 173.572 175.510 -0.207 0.000 1.135 166 N CA -0.738 52.283 53.050 -0.048 0.000 0.817 166 N CB 1.603 39.818 38.487 -0.453 0.000 1.294 166 N HN 0.288 nan 8.380 nan 0.000 0.497 167 F N 0.077 120.163 119.950 0.227 0.000 2.518 167 F HA 0.500 5.010 4.527 -0.027 0.000 0.323 167 F C 1.058 177.079 175.800 0.367 0.000 1.129 167 F CA -0.268 57.911 58.000 0.297 0.000 0.920 167 F CB 2.090 41.291 39.000 0.335 0.000 1.160 167 F HN 0.705 nan 8.300 nan 0.000 0.440 168 G N 2.418 111.492 108.800 0.456 0.000 2.194 168 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.236 168 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.236 168 G C -0.396 174.785 174.900 0.468 0.000 0.987 168 G CA 0.159 45.530 45.100 0.453 0.000 0.635 168 G HN 1.055 nan 8.290 nan 0.000 0.520 169 F N -1.326 118.742 119.950 0.197 0.000 2.713 169 F HA 0.796 5.306 4.527 -0.028 0.000 0.311 169 F C -1.075 174.831 175.800 0.176 0.000 1.141 169 F CA -2.374 55.725 58.000 0.165 0.000 0.939 169 F CB 0.833 39.923 39.000 0.149 0.000 1.325 169 F HN 0.037 nan 8.300 nan 0.000 0.453 170 I N 2.163 122.822 120.570 0.149 0.000 2.362 170 I HA 0.241 4.394 4.170 -0.028 0.000 0.289 170 I C -0.908 175.353 176.117 0.239 0.000 0.994 170 I CA -0.550 60.822 61.300 0.120 0.000 1.158 170 I CB 1.384 39.514 38.000 0.218 0.000 1.315 170 I HN 0.546 nan 8.210 nan 0.000 0.451 171 D N 4.923 125.422 120.400 0.165 0.000 2.393 171 D HA 0.045 4.668 4.640 -0.028 0.000 0.232 171 D C 1.280 177.589 176.300 0.015 0.000 1.192 171 D CA -0.143 53.980 54.000 0.205 0.000 0.882 171 D CB 1.047 41.959 40.800 0.186 0.000 1.038 171 D HN 0.660 nan 8.370 nan 0.000 0.499 172 T N -0.649 113.890 114.554 -0.027 0.000 3.118 172 T HA -0.119 4.214 4.350 -0.028 0.000 0.260 172 T C 1.649 176.043 174.700 -0.509 0.000 1.139 172 T CA 1.004 62.906 62.100 -0.330 0.000 1.085 172 T CB -0.294 68.468 68.868 -0.177 0.000 0.934 172 T HN 0.356 nan 8.240 nan 0.000 0.518 173 T N -0.995 113.396 114.554 -0.271 0.000 3.055 173 T HA 0.339 4.672 4.350 -0.028 0.000 0.265 173 T C 1.932 176.469 174.700 -0.271 0.000 1.111 173 T CA 0.465 62.421 62.100 -0.240 0.000 1.118 173 T CB -0.410 68.394 68.868 -0.107 0.000 0.909 173 T HN 0.448 nan 8.240 nan 0.000 0.501 174 A N 0.303 122.934 122.820 -0.316 0.000 2.251 174 A HA 0.506 4.809 4.320 -0.028 0.000 0.209 174 A C 0.352 177.791 177.584 -0.242 0.000 1.187 174 A CA -0.435 51.476 52.037 -0.210 0.000 0.823 174 A CB -0.534 18.375 19.000 -0.150 0.000 0.846 174 A HN 0.838 nan 8.150 nan 0.000 0.486 175 Y N -3.126 116.921 120.300 -0.421 0.000 2.677 175 Y HA 0.719 5.250 4.550 -0.031 0.000 0.334 175 Y C -0.157 175.623 175.900 -0.201 0.000 1.154 175 Y CA -0.881 57.023 58.100 -0.327 0.000 1.070 175 Y CB 0.468 38.645 38.460 -0.471 0.000 1.294 175 Y HN 0.006 nan 8.280 nan 0.000 0.475 176 T N -1.400 113.181 114.554 0.045 0.000 2.942 176 T HA 0.771 5.104 4.350 -0.028 0.000 0.289 176 T C 0.464 175.209 174.700 0.074 0.000 1.044 176 T CA -0.186 61.894 62.100 -0.033 0.000 1.023 176 T CB 1.061 69.910 68.868 -0.032 0.000 1.123 176 T HN 2.224 nan 8.240 nan 0.000 0.512 177 G N 1.477 110.284 108.800 0.012 0.000 2.562 177 G HA2 0.015 3.958 3.960 -0.028 0.000 0.250 177 G HA3 0.015 3.958 3.960 -0.028 0.000 0.250 177 G C -0.029 174.945 174.900 0.123 0.000 1.269 177 G CA -0.045 45.077 45.100 0.036 0.000 0.919 177 G HN 2.087 nan 8.290 nan 0.000 0.574 178 S N -0.942 114.815 115.700 0.096 0.000 2.578 178 S HA 0.781 5.234 4.470 -0.028 0.000 0.301 178 S C -0.001 174.593 174.600 -0.010 0.000 1.091 178 S CA -0.716 57.546 58.200 0.103 0.000 1.032 178 S CB 2.004 65.239 63.200 0.058 0.000 1.064 178 S HN 0.892 nan 8.310 nan 0.000 0.508 179 I N 1.902 122.408 120.570 -0.108 0.000 2.428 179 I HA 0.258 4.411 4.170 -0.028 0.000 0.289 179 I C 0.160 176.087 176.117 -0.317 0.000 1.019 179 I CA -0.133 60.957 61.300 -0.351 0.000 1.351 179 I CB 1.457 39.133 38.000 -0.540 0.000 1.412 179 I HN 0.636 nan 8.210 nan 0.000 0.513 180 T N 5.380 119.742 114.554 -0.320 0.000 2.794 180 T HA 0.441 4.774 4.350 -0.028 0.000 0.280 180 T C -0.777 173.725 174.700 -0.329 0.000 0.987 180 T CA -0.288 61.689 62.100 -0.206 0.000 0.993 180 T CB 0.502 69.311 68.868 -0.097 0.000 0.939 180 T HN 0.148 nan 8.240 nan 0.000 0.449 181 Y N 1.201 121.480 120.300 -0.035 0.000 2.387 181 Y HA 0.610 5.144 4.550 -0.026 0.000 0.330 181 Y C 0.911 176.814 175.900 0.005 0.000 1.133 181 Y CA -0.473 57.597 58.100 -0.050 0.000 1.152 181 Y CB 2.048 40.483 38.460 -0.042 0.000 1.215 181 Y HN 0.525 nan 8.280 nan 0.000 0.466 182 T N 0.990 115.640 114.554 0.161 0.000 2.906 182 T HA 0.790 5.123 4.350 -0.028 0.000 0.295 182 T C -0.124 174.695 174.700 0.198 0.000 1.075 182 T CA -0.402 61.806 62.100 0.181 0.000 1.005 182 T CB 0.836 69.832 68.868 0.213 0.000 1.136 182 T HN 0.834 nan 8.240 nan 0.000 0.498 183 A N 1.810 124.752 122.820 0.203 0.000 2.398 183 A HA 0.733 5.036 4.320 -0.028 0.000 0.264 183 A C 0.415 178.144 177.584 0.241 0.000 1.564 183 A CA -0.085 52.062 52.037 0.183 0.000 0.828 183 A CB -0.407 18.679 19.000 0.144 0.000 1.444 183 A HN 0.959 nan 8.150 nan 0.000 0.565 184 S N -2.750 113.027 115.700 0.128 0.000 2.548 184 S HA 0.482 4.935 4.470 -0.028 0.000 0.276 184 S C 0.058 174.611 174.600 -0.078 0.000 1.129 184 S CA 0.182 58.396 58.200 0.024 0.000 0.931 184 S CB 1.340 64.581 63.200 0.068 0.000 1.068 184 S HN 1.290 nan 8.310 nan 0.000 0.480 185 T N 1.367 115.780 114.554 -0.235 0.000 3.134 185 T HA 0.326 4.659 4.350 -0.028 0.000 0.260 185 T C 1.268 175.815 174.700 -0.255 0.000 1.027 185 T CA -0.296 61.538 62.100 -0.443 0.000 0.913 185 T CB -0.077 68.298 68.868 -0.823 0.000 1.046 185 T HN 0.602 nan 8.240 nan 0.000 0.553 186 K N 1.433 121.754 120.400 -0.132 0.000 2.077 186 K HA -0.191 4.112 4.320 -0.028 0.000 0.213 186 K C 1.950 178.502 176.600 -0.081 0.000 1.051 186 K CA 1.978 58.218 56.287 -0.079 0.000 0.929 186 K CB -0.077 32.404 32.500 -0.030 0.000 0.715 186 K HN 0.506 nan 8.250 nan 0.000 0.451 187 Q N -1.770 117.986 119.800 -0.073 0.000 2.247 187 Q HA 0.120 4.443 4.340 -0.028 0.000 0.211 187 Q C 0.674 176.453 176.000 -0.368 0.000 0.861 187 Q CA 0.364 56.088 55.803 -0.131 0.000 0.949 187 Q CB 1.481 30.235 28.738 0.027 0.000 1.115 187 Q HN 0.544 nan 8.270 nan 0.000 0.507 188 G N 0.482 109.135 108.800 -0.246 0.000 2.175 188 G HA2 -0.256 3.687 3.960 -0.028 0.000 0.244 188 G HA3 -0.256 3.687 3.960 -0.028 0.000 0.244 188 G C -0.125 174.749 174.900 -0.043 0.000 0.982 188 G CA -0.160 44.812 45.100 -0.214 0.000 0.641 188 G HN 0.226 nan 8.290 nan 0.000 0.527 189 F N -1.028 119.061 119.950 0.232 0.000 2.411 189 F HA 0.713 5.224 4.527 -0.028 0.000 0.324 189 F C 0.516 176.550 175.800 0.390 0.000 1.086 189 F CA -1.688 56.524 58.000 0.354 0.000 1.028 189 F CB 0.487 39.685 39.000 0.331 0.000 1.284 189 F HN 0.009 nan 8.300 nan 0.000 0.501 190 W N 1.684 123.449 121.300 0.776 0.000 1.864 190 W HA 0.313 4.956 4.660 -0.028 0.000 0.425 190 W C -0.030 176.834 176.519 0.574 0.000 0.791 190 W CA -0.235 57.508 57.345 0.663 0.000 1.650 190 W CB -0.095 29.718 29.460 0.588 0.000 1.791 190 W HN 0.341 nan 8.180 nan 0.000 0.266 191 E N 4.121 124.714 120.200 0.655 0.000 2.156 191 E HA 0.277 4.610 4.350 -0.028 0.000 0.279 191 E C -0.337 176.584 176.600 0.535 0.000 0.965 191 E CA -0.652 56.072 56.400 0.541 0.000 0.789 191 E CB 1.100 31.031 29.700 0.385 0.000 1.098 191 E HN 0.344 nan 8.360 nan 0.000 0.397 192 W N 2.154 123.587 121.300 0.222 0.000 3.018 192 W HA 0.509 5.151 4.660 -0.032 0.000 0.352 192 W C -1.661 174.945 176.519 0.145 0.000 1.230 192 W CA -1.148 56.298 57.345 0.169 0.000 1.162 192 W CB 0.479 30.036 29.460 0.162 0.000 1.483 192 W HN 0.230 nan 8.180 nan 0.000 0.584 193 T N 1.945 116.588 114.554 0.148 0.000 2.864 193 T HA 0.257 4.590 4.350 -0.028 0.000 0.310 193 T C -0.207 174.439 174.700 -0.090 0.000 1.040 193 T CA -0.208 61.841 62.100 -0.085 0.000 0.977 193 T CB 1.155 70.061 68.868 0.064 0.000 0.976 193 T HN 0.512 nan 8.240 nan 0.000 0.459 194 S N 2.116 117.515 115.700 -0.501 0.000 2.549 194 S HA 0.095 4.548 4.470 -0.028 0.000 0.286 194 S C 1.617 176.290 174.600 0.122 0.000 1.314 194 S CA -0.172 57.953 58.200 -0.125 0.000 1.062 194 S CB 0.316 63.455 63.200 -0.101 0.000 0.865 194 S HN 0.823 nan 8.310 nan 0.000 0.498 195 T N 1.869 116.575 114.554 0.254 0.000 3.129 195 T HA 0.509 4.842 4.350 -0.028 0.000 0.251 195 T C 0.923 175.821 174.700 0.332 0.000 1.117 195 T CA 0.211 62.468 62.100 0.261 0.000 1.034 195 T CB -0.281 68.741 68.868 0.257 0.000 0.968 195 T HN 1.098 nan 8.240 nan 0.000 0.526 196 G N 0.604 109.596 108.800 0.321 0.000 2.356 196 G HA2 0.427 4.370 3.960 -0.028 0.000 0.288 196 G HA3 0.427 4.370 3.960 -0.028 0.000 0.288 196 G C -2.022 172.766 174.900 -0.186 0.000 1.302 196 G CA -0.576 44.469 45.100 -0.091 0.000 0.887 196 G HN 0.695 nan 8.290 nan 0.000 0.521 197 Y N -2.274 117.487 120.300 -0.898 0.000 2.609 197 Y HA 0.911 5.443 4.550 -0.030 0.000 0.336 197 Y C -0.309 175.187 175.900 -0.675 0.000 1.129 197 Y CA -1.143 56.617 58.100 -0.568 0.000 1.040 197 Y CB 1.210 39.470 38.460 -0.334 0.000 1.310 197 Y HN 1.772 nan 8.280 nan 0.000 0.460 198 A N 1.278 123.821 122.820 -0.460 0.000 2.454 198 A HA 0.824 5.127 4.320 -0.028 0.000 0.302 198 A C -1.906 175.527 177.584 -0.252 0.000 1.079 198 A CA -0.947 50.889 52.037 -0.334 0.000 0.731 198 A CB 1.728 20.654 19.000 -0.124 0.000 1.299 198 A HN 0.808 nan 8.150 nan 0.000 0.413 199 V N 2.144 122.004 119.914 -0.090 0.000 2.384 199 V HA 0.632 4.735 4.120 -0.028 0.000 0.287 199 V C 1.152 177.220 176.094 -0.043 0.000 1.020 199 V CA 0.876 63.183 62.300 0.011 0.000 0.850 199 V CB 0.247 32.106 31.823 0.060 0.000 0.987 199 V HN 2.209 nan 8.190 nan 0.000 0.436 200 G N 5.250 114.035 108.800 -0.026 0.000 2.583 200 G HA2 -0.300 3.643 3.960 -0.028 0.000 0.292 200 G HA3 -0.300 3.643 3.960 -0.028 0.000 0.292 200 G C 0.821 175.686 174.900 -0.057 0.000 1.203 200 G CA 0.550 45.620 45.100 -0.050 0.000 0.987 200 G HN 1.545 nan 8.290 nan 0.000 0.554 201 S N 0.886 116.551 115.700 -0.059 0.000 2.582 201 S HA 0.551 5.004 4.470 -0.028 0.000 0.234 201 S C 1.494 176.061 174.600 -0.055 0.000 0.961 201 S CA 0.815 58.983 58.200 -0.054 0.000 0.953 201 S CB 0.532 63.703 63.200 -0.048 0.000 0.800 201 S HN 1.647 nan 8.310 nan 0.000 0.471 202 G N 1.483 110.246 108.800 -0.062 0.000 3.197 202 G HA2 0.482 4.425 3.960 -0.028 0.000 0.167 202 G HA3 0.482 4.425 3.960 -0.028 0.000 0.167 202 G C -0.288 174.569 174.900 -0.073 0.000 1.914 202 G CA -0.248 44.812 45.100 -0.066 0.000 0.956 202 G HN 0.441 nan 8.290 nan 0.000 0.480 203 F N -1.162 118.665 119.950 -0.206 0.000 2.740 203 F HA 0.696 5.203 4.527 -0.033 0.000 0.357 203 F C -0.475 175.166 175.800 -0.264 0.000 1.141 203 F CA -0.890 56.958 58.000 -0.253 0.000 1.044 203 F CB 2.231 41.123 39.000 -0.181 0.000 1.430 203 F HN 0.343 nan 8.300 nan 0.000 0.518 204 S N 1.799 117.356 115.700 -0.238 0.000 2.737 204 S HA 0.514 4.967 4.470 -0.028 0.000 0.269 204 S C -1.349 173.229 174.600 -0.037 0.000 1.150 204 S CA -0.228 57.959 58.200 -0.022 0.000 1.077 204 S CB 0.721 63.978 63.200 0.095 0.000 1.075 204 S HN 0.957 nan 8.310 nan 0.000 0.476 205 T N 2.748 117.286 114.554 -0.027 0.000 2.982 205 T HA 0.543 4.876 4.350 -0.028 0.000 0.321 205 T C -0.903 173.835 174.700 0.063 0.000 1.229 205 T CA -0.335 61.782 62.100 0.028 0.000 1.044 205 T CB 1.661 70.557 68.868 0.048 0.000 1.184 205 T HN 0.401 nan 8.240 nan 0.000 0.477 206 S N 3.801 119.534 115.700 0.055 0.000 2.481 206 S HA 0.549 5.002 4.470 -0.028 0.000 0.276 206 S C 0.004 174.621 174.600 0.027 0.000 1.247 206 S CA -0.417 57.812 58.200 0.048 0.000 1.053 206 S CB -0.322 62.903 63.200 0.041 0.000 0.925 206 S HN 0.509 nan 8.310 nan 0.000 0.491 212 G N 1.444 110.163 108.800 -0.135 0.000 2.663 212 G HA2 0.643 4.586 3.960 -0.028 0.000 0.299 212 G HA3 0.643 4.586 3.960 -0.028 0.000 0.299 212 G C -0.883 174.114 174.900 0.162 0.000 1.372 212 G CA -0.754 44.358 45.100 0.020 0.000 0.781 212 G HN 0.610 nan 8.290 nan 0.000 0.491 213 I N -2.023 118.731 120.570 0.306 0.000 2.493 213 I HA 0.844 4.997 4.170 -0.028 0.000 0.298 213 I C 0.153 176.645 176.117 0.626 0.000 0.998 213 I CA -1.234 60.326 61.300 0.433 0.000 1.137 213 I CB 2.315 40.398 38.000 0.139 0.000 1.310 213 I HN 0.629 nan 8.210 nan 0.000 0.445 214 A N 3.885 127.120 122.820 0.691 0.000 2.269 214 A HA 0.439 4.742 4.320 -0.028 0.000 0.302 214 A C -0.762 177.103 177.584 0.468 0.000 1.266 214 A CA -0.200 52.174 52.037 0.561 0.000 0.894 214 A CB 0.113 19.321 19.000 0.346 0.000 1.147 214 A HN 0.753 nan 8.150 nan 0.000 0.537 215 D N 2.752 123.374 120.400 0.371 0.000 2.389 215 D HA 0.193 4.816 4.640 -0.028 0.000 0.256 215 D C 1.410 177.859 176.300 0.247 0.000 1.239 215 D CA 0.331 54.504 54.000 0.287 0.000 0.925 215 D CB 1.110 42.035 40.800 0.209 0.000 1.145 215 D HN 0.509 nan 8.370 nan 0.000 0.542 216 T N -0.141 114.549 114.554 0.226 0.000 2.946 216 T HA -0.060 4.273 4.350 -0.028 0.000 0.271 216 T C 1.498 176.320 174.700 0.204 0.000 1.104 216 T CA 1.028 63.248 62.100 0.201 0.000 1.114 216 T CB 0.017 69.003 68.868 0.197 0.000 0.867 216 T HN 0.313 nan 8.240 nan 0.000 0.513 217 G N 0.008 108.919 108.800 0.185 0.000 3.337 217 G HA2 0.359 4.301 3.960 -0.028 0.000 0.246 217 G HA3 0.359 4.301 3.960 -0.028 0.000 0.246 217 G C 0.085 175.077 174.900 0.154 0.000 1.131 217 G CA -0.319 44.878 45.100 0.162 0.000 0.773 217 G HN 0.483 nan 8.290 nan 0.000 0.544 218 T N -0.104 114.558 114.554 0.179 0.000 2.855 218 T HA 0.382 4.715 4.350 -0.028 0.000 0.281 218 T C 1.327 176.142 174.700 0.191 0.000 1.007 218 T CA -0.317 61.891 62.100 0.181 0.000 1.009 218 T CB 2.025 71.011 68.868 0.196 0.000 0.983 218 T HN -0.026 nan 8.240 nan 0.000 0.455 219 T N 2.751 117.403 114.554 0.162 0.000 2.770 219 T HA 0.162 4.495 4.350 -0.028 0.000 0.258 219 T C 1.045 175.766 174.700 0.035 0.000 1.039 219 T CA 0.862 63.031 62.100 0.114 0.000 1.143 219 T CB -0.079 68.805 68.868 0.027 0.000 0.866 219 T HN 0.296 nan 8.240 nan 0.000 0.428 220 L N 0.349 121.536 121.223 -0.059 0.000 2.544 220 L HA 0.547 4.870 4.340 -0.028 0.000 0.256 220 L C -0.501 176.182 176.870 -0.311 0.000 1.097 220 L CA -1.181 53.472 54.840 -0.312 0.000 0.812 220 L CB 0.386 42.045 42.059 -0.666 0.000 1.440 220 L HN 0.114 nan 8.230 nan 0.000 0.496 221 L N 0.576 121.505 121.223 -0.489 0.000 2.276 221 L HA 0.381 4.704 4.340 -0.028 0.000 0.286 221 L C -1.411 175.106 176.870 -0.589 0.000 1.024 221 L CA -0.039 54.530 54.840 -0.451 0.000 0.826 221 L CB 0.244 42.046 42.059 -0.428 0.000 1.211 221 L HN 0.172 nan 8.230 nan 0.000 0.422 222 Y N 5.884 126.004 120.300 -0.299 0.000 2.334 222 Y HA 0.644 5.178 4.550 -0.026 0.000 0.336 222 Y C -0.281 175.425 175.900 -0.323 0.000 0.960 222 Y CA -0.378 57.576 58.100 -0.243 0.000 1.164 222 Y CB 1.392 39.760 38.460 -0.154 0.000 1.155 222 Y HN 0.475 nan 8.280 nan 0.000 0.478 223 L N 4.879 125.995 121.223 -0.178 0.000 2.283 223 L HA 0.642 4.965 4.340 -0.028 0.000 0.259 223 L C -2.499 174.289 176.870 -0.137 0.000 1.027 223 L CA -2.720 51.970 54.840 -0.251 0.000 0.828 223 L CB 2.525 44.354 42.059 -0.383 0.000 1.380 223 L HN 0.314 nan 8.230 nan 0.000 0.425 224 P HA 0.000 nan 4.420 nan 0.000 0.267 224 P C -0.050 177.223 177.300 -0.046 0.000 1.200 224 P CA 0.140 63.196 63.100 -0.072 0.000 0.772 224 P CB 0.747 32.403 31.700 -0.075 0.000 0.855 225 A N 2.969 125.790 122.820 0.002 0.000 1.892 225 A HA -0.216 4.087 4.320 -0.028 0.000 0.218 225 A C 2.014 179.622 177.584 0.040 0.000 1.188 225 A CA 2.708 54.774 52.037 0.048 0.000 0.631 225 A CB -2.050 16.986 19.000 0.061 0.000 0.822 225 A HN 0.631 nan 8.150 nan 0.000 0.447 226 T N -2.923 111.639 114.554 0.014 0.000 2.904 226 T HA -0.054 4.279 4.350 -0.028 0.000 0.267 226 T C 1.668 176.355 174.700 -0.021 0.000 1.059 226 T CA 1.324 63.437 62.100 0.022 0.000 1.137 226 T CB -0.652 68.233 68.868 0.028 0.000 0.879 226 T HN 0.067 nan 8.240 nan 0.000 0.467 227 V N 1.290 121.132 119.914 -0.120 0.000 2.343 227 V HA -0.103 4.000 4.120 -0.028 0.000 0.247 227 V C 2.894 178.862 176.094 -0.209 0.000 1.051 227 V CA 1.404 63.502 62.300 -0.337 0.000 1.036 227 V CB -0.547 30.977 31.823 -0.498 0.000 0.654 227 V HN 0.412 nan 8.190 nan 0.000 0.451 228 V N -0.723 119.123 119.914 -0.113 0.000 2.719 228 V HA -0.149 3.954 4.120 -0.028 0.000 0.252 228 V C 2.547 178.648 176.094 0.011 0.000 1.065 228 V CA 1.945 64.199 62.300 -0.076 0.000 1.086 228 V CB -0.106 31.747 31.823 0.050 0.000 0.700 228 V HN 0.600 nan 8.190 nan 0.000 0.467 229 S N 0.105 115.843 115.700 0.064 0.000 2.428 229 S HA -0.063 4.390 4.470 -0.028 0.000 0.230 229 S C 2.089 176.721 174.600 0.053 0.000 1.014 229 S CA 1.279 59.542 58.200 0.106 0.000 0.957 229 S CB -0.124 63.160 63.200 0.141 0.000 0.784 229 S HN 0.584 nan 8.310 nan 0.000 0.499 230 A N 0.078 122.921 122.820 0.038 0.000 1.929 230 A HA 0.023 4.326 4.320 -0.028 0.000 0.216 230 A C 1.890 179.471 177.584 -0.005 0.000 1.176 230 A CA 1.337 53.404 52.037 0.050 0.000 0.628 230 A CB -1.067 18.012 19.000 0.132 0.000 0.816 230 A HN 0.707 nan 8.150 nan 0.000 0.444 231 Y N -0.848 119.355 120.300 -0.161 0.000 2.049 231 Y HA -0.283 4.247 4.550 -0.033 0.000 0.277 231 Y C 2.068 177.703 175.900 -0.442 0.000 1.143 231 Y CA 2.280 60.161 58.100 -0.364 0.000 1.115 231 Y CB -0.550 37.552 38.460 -0.597 0.000 0.975 231 Y HN 0.436 nan 8.280 nan 0.000 0.487 232 W N -0.391 120.755 121.300 -0.257 0.000 2.678 232 W HA 0.097 4.745 4.660 -0.021 0.000 0.256 232 W C 2.465 178.836 176.519 -0.246 0.000 1.280 232 W CA 0.769 57.898 57.345 -0.359 0.000 1.345 232 W CB -0.469 28.674 29.460 -0.528 0.000 1.118 232 W HN 0.178 nan 8.180 nan 0.000 0.629 233 A N 0.072 122.889 122.820 -0.005 0.000 2.032 233 A HA -0.242 4.061 4.320 -0.028 0.000 0.221 233 A C 1.868 179.410 177.584 -0.070 0.000 1.165 233 A CA 1.323 53.359 52.037 -0.003 0.000 0.645 233 A CB -0.391 18.605 19.000 -0.006 0.000 0.807 233 A HN 0.219 nan 8.150 nan 0.000 0.453 234 Q N -0.595 119.088 119.800 -0.194 0.000 2.444 234 Q HA 0.130 4.452 4.340 -0.028 0.000 0.206 234 Q C -0.410 175.470 176.000 -0.200 0.000 0.948 234 Q CA 0.336 56.008 55.803 -0.217 0.000 0.946 234 Q CB 0.073 28.620 28.738 -0.319 0.000 1.027 234 Q HN 0.391 nan 8.270 nan 0.000 0.513 235 V N 1.824 121.659 119.914 -0.132 0.000 2.326 235 V HA 0.090 4.193 4.120 -0.028 0.000 0.281 235 V C 1.218 177.353 176.094 0.068 0.000 1.015 235 V CA -0.067 62.216 62.300 -0.029 0.000 0.823 235 V CB 1.390 33.236 31.823 0.039 0.000 1.009 235 V HN 0.201 nan 8.190 nan 0.000 0.436 236 S N 2.934 118.666 115.700 0.053 0.000 2.423 236 S HA -0.017 4.436 4.470 -0.028 0.000 0.231 236 S C 1.214 175.872 174.600 0.097 0.000 1.014 236 S CA 0.673 58.913 58.200 0.066 0.000 0.965 236 S CB -0.046 63.182 63.200 0.047 0.000 0.785 236 S HN 0.913 nan 8.310 nan 0.000 0.495 237 G N 2.237 111.116 108.800 0.132 0.000 2.457 237 G HA2 0.554 4.497 3.960 -0.028 0.000 0.316 237 G HA3 0.554 4.497 3.960 -0.028 0.000 0.316 237 G C -0.600 174.408 174.900 0.180 0.000 1.030 237 G CA -0.799 44.386 45.100 0.142 0.000 1.073 237 G HN 0.690 nan 8.290 nan 0.000 0.430 238 K N -0.469 120.001 120.400 0.116 0.000 3.076 238 K HA 0.257 4.560 4.320 -0.028 0.000 0.314 238 K C -1.364 175.212 176.600 -0.041 0.000 1.113 238 K CA -0.924 55.417 56.287 0.089 0.000 0.860 238 K CB 0.237 32.759 32.500 0.036 0.000 1.435 238 K HN 0.207 nan 8.250 nan 0.000 0.374 239 S N 0.699 116.265 115.700 -0.223 0.000 2.499 239 S HA 0.272 4.725 4.470 -0.028 0.000 0.275 239 S C -0.624 173.829 174.600 -0.246 0.000 1.257 239 S CA -0.321 57.565 58.200 -0.524 0.000 1.050 239 S CB 0.600 63.413 63.200 -0.644 0.000 0.937 239 S HN 0.526 nan 8.310 nan 0.000 0.490 240 S N 3.738 119.320 115.700 -0.197 0.000 2.433 240 S HA 0.356 4.809 4.470 -0.028 0.000 0.310 240 S C 1.044 175.600 174.600 -0.074 0.000 1.097 240 S CA -0.808 57.339 58.200 -0.090 0.000 1.103 240 S CB 0.863 64.044 63.200 -0.032 0.000 0.992 240 S HN 0.764 nan 8.310 nan 0.000 0.469 241 S N 3.809 119.473 115.700 -0.061 0.000 2.387 241 S HA -0.107 4.346 4.470 -0.028 0.000 0.226 241 S C 2.207 176.791 174.600 -0.027 0.000 1.026 241 S CA 1.212 59.384 58.200 -0.046 0.000 0.972 241 S CB -0.457 62.718 63.200 -0.041 0.000 0.814 241 S HN 0.929 nan 8.310 nan 0.000 0.477 242 S N 2.034 117.720 115.700 -0.023 0.000 2.368 242 S HA -0.064 4.389 4.470 -0.028 0.000 0.225 242 S C 1.878 176.466 174.600 -0.019 0.000 1.030 242 S CA 1.240 59.428 58.200 -0.020 0.000 0.999 242 S CB -0.841 62.347 63.200 -0.019 0.000 0.844 242 S HN 0.335 nan 8.310 nan 0.000 0.459 243 V N 1.332 121.243 119.914 -0.005 0.000 2.591 243 V HA 0.310 4.413 4.120 -0.028 0.000 0.249 243 V C 2.007 178.112 176.094 0.018 0.000 1.053 243 V CA 0.940 63.239 62.300 -0.001 0.000 1.068 243 V CB -1.282 30.573 31.823 0.053 0.000 0.689 243 V HN 0.841 nan 8.190 nan 0.000 0.462 244 G N -0.843 107.992 108.800 0.057 0.000 2.138 244 G HA2 0.153 4.096 3.960 -0.028 0.000 0.193 244 G HA3 0.153 4.096 3.960 -0.028 0.000 0.193 244 G C 0.260 175.266 174.900 0.176 0.000 0.998 244 G CA -0.142 45.009 45.100 0.084 0.000 0.668 244 G HN 1.294 nan 8.290 nan 0.000 0.516 245 G N -1.774 107.124 108.800 0.163 0.000 2.428 245 G HA2 0.554 4.497 3.960 -0.028 0.000 0.304 245 G HA3 0.554 4.497 3.960 -0.028 0.000 0.304 245 G C -1.001 173.764 174.900 -0.225 0.000 1.303 245 G CA -0.702 44.401 45.100 0.005 0.000 0.825 245 G HN 0.561 nan 8.290 nan 0.000 0.484 246 Y N 0.214 120.277 120.300 -0.395 0.000 2.442 246 Y HA 0.395 4.930 4.550 -0.025 0.000 0.330 246 Y C 1.147 176.683 175.900 -0.606 0.000 1.129 246 Y CA 0.291 58.001 58.100 -0.650 0.000 1.365 246 Y CB 1.179 38.833 38.460 -1.342 0.000 1.233 246 Y HN 0.512 nan 8.280 nan 0.000 0.529 247 V N 2.778 122.577 119.914 -0.193 0.000 2.864 247 V HA 0.895 4.998 4.120 -0.028 0.000 0.314 247 V C -0.994 175.138 176.094 0.062 0.000 1.073 247 V CA -1.254 61.017 62.300 -0.048 0.000 0.956 247 V CB 1.935 33.761 31.823 0.005 0.000 1.023 247 V HN 0.611 nan 8.190 nan 0.000 0.435 248 F N 0.749 120.684 119.950 -0.026 0.000 2.668 248 F HA 0.986 5.499 4.527 -0.024 0.000 0.309 248 F C -3.265 172.586 175.800 0.084 0.000 1.117 248 F CA -2.753 55.276 58.000 0.048 0.000 0.951 248 F CB 1.075 40.157 39.000 0.138 0.000 1.323 248 F HN 0.391 nan 8.300 nan 0.000 0.451 249 P HA 0.185 nan 4.420 nan 0.000 0.271 249 P C 0.213 177.549 177.300 0.059 0.000 1.216 249 P CA -0.305 62.819 63.100 0.040 0.000 0.771 249 P CB 1.047 32.820 31.700 0.122 0.000 0.864 250 c N 1.236 119.783 118.600 -0.088 0.000 2.422 250 c HA -0.106 4.447 4.570 -0.028 0.000 0.286 250 c C 2.509 176.687 174.090 0.146 0.000 1.412 250 c CA 1.658 57.972 56.329 -0.024 0.000 1.786 250 c CB -1.790 40.692 42.510 -0.046 0.000 1.835 250 c HN 0.662 nan 8.230 nan 0.000 0.533 251 S N 1.158 116.935 115.700 0.129 0.000 2.481 251 S HA 0.163 4.616 4.470 -0.028 0.000 0.231 251 S C 0.898 175.600 174.600 0.170 0.000 0.996 251 S CA 0.643 58.921 58.200 0.130 0.000 0.942 251 S CB -0.307 62.947 63.200 0.090 0.000 0.768 251 S HN 0.599 nan 8.310 nan 0.000 0.520 252 A N 1.613 124.582 122.820 0.248 0.000 2.407 252 A HA 0.511 4.813 4.320 -0.028 0.000 0.248 252 A C 0.323 178.018 177.584 0.185 0.000 1.082 252 A CA -0.168 52.001 52.037 0.221 0.000 0.785 252 A CB 0.048 19.228 19.000 0.301 0.000 1.020 252 A HN 0.280 nan 8.150 nan 0.000 0.489 253 T N 3.050 117.666 114.554 0.103 0.000 2.733 253 T HA 0.464 4.797 4.350 -0.028 0.000 0.294 253 T C 0.033 174.742 174.700 0.014 0.000 0.956 253 T CA 0.074 62.217 62.100 0.070 0.000 0.987 253 T CB -0.021 68.877 68.868 0.050 0.000 0.920 253 T HN 0.427 nan 8.240 nan 0.000 0.470 254 L N 5.925 127.148 121.223 -0.000 0.000 2.399 254 L HA 0.439 4.762 4.340 -0.028 0.000 0.266 254 L C -1.692 175.140 176.870 -0.064 0.000 1.114 254 L CA -2.151 52.638 54.840 -0.084 0.000 0.804 254 L CB 0.536 42.529 42.059 -0.110 0.000 1.146 254 L HN 0.398 nan 8.230 nan 0.000 0.451 255 P HA 0.134 nan 4.420 nan 0.000 0.274 255 P C -0.729 176.612 177.300 0.068 0.000 1.237 255 P CA -0.609 62.452 63.100 -0.065 0.000 0.793 255 P CB 0.812 32.403 31.700 -0.182 0.000 0.977 256 S N 0.626 116.354 115.700 0.047 0.000 2.624 256 S HA 0.500 4.952 4.470 -0.028 0.000 0.263 256 S C -0.608 174.103 174.600 0.186 0.000 1.287 256 S CA -0.400 57.837 58.200 0.062 0.000 0.990 256 S CB 0.122 63.308 63.200 -0.022 0.000 0.950 256 S HN 0.414 nan 8.310 nan 0.000 0.561 257 F N 0.382 120.332 119.950 0.000 0.000 2.518 257 F HA 0.521 5.032 4.527 -0.027 0.000 0.323 257 F C -0.574 175.259 175.800 0.055 0.000 1.129 257 F CA -0.248 57.766 58.000 0.023 0.000 0.920 257 F CB 1.946 40.854 39.000 -0.154 0.000 1.160 257 F HN 0.670 nan 8.300 nan 0.000 0.440 258 T N 7.256 121.521 114.554 -0.482 0.000 2.797 258 T HA 0.563 4.896 4.350 -0.028 0.000 0.279 258 T C -1.023 173.569 174.700 -0.180 0.000 0.991 258 T CA -0.260 61.698 62.100 -0.237 0.000 0.979 258 T CB 0.693 69.476 68.868 -0.142 0.000 0.943 258 T HN 0.408 nan 8.240 nan 0.000 0.444 259 F N -0.029 119.959 119.950 0.062 0.000 2.561 259 F HA 0.871 5.384 4.527 -0.023 0.000 0.321 259 F C 0.297 176.233 175.800 0.226 0.000 1.065 259 F CA -1.549 56.590 58.000 0.232 0.000 0.934 259 F CB 0.901 40.171 39.000 0.449 0.000 1.215 259 F HN 0.607 nan 8.300 nan 0.000 0.471 260 G N 0.954 110.071 108.800 0.528 0.000 2.356 260 G HA2 0.538 4.481 3.960 -0.028 0.000 0.298 260 G HA3 0.538 4.481 3.960 -0.028 0.000 0.298 260 G C -1.598 173.492 174.900 0.317 0.000 1.145 260 G CA -0.811 44.479 45.100 0.318 0.000 0.850 260 G HN 0.684 nan 8.290 nan 0.000 0.487 261 V N 2.991 122.967 119.914 0.104 0.000 2.325 261 V HA 0.664 4.767 4.120 -0.028 0.000 0.280 261 V C 1.101 177.236 176.094 0.067 0.000 1.016 261 V CA 0.480 62.846 62.300 0.110 0.000 0.818 261 V CB 0.119 31.879 31.823 -0.105 0.000 1.019 261 V HN 1.580 nan 8.190 nan 0.000 0.434 262 G N 5.196 114.073 108.800 0.128 0.000 2.596 262 G HA2 -0.324 3.619 3.960 -0.028 0.000 0.295 262 G HA3 -0.324 3.619 3.960 -0.028 0.000 0.295 262 G C 1.136 176.036 174.900 -0.000 0.000 1.240 262 G CA 0.708 45.849 45.100 0.068 0.000 0.985 262 G HN 1.339 nan 8.290 nan 0.000 0.555 263 S N 0.386 116.063 115.700 -0.038 0.000 2.527 263 S HA 0.551 5.004 4.470 -0.028 0.000 0.222 263 S C 1.321 175.828 174.600 -0.156 0.000 0.985 263 S CA 1.410 59.549 58.200 -0.101 0.000 0.921 263 S CB -0.094 63.061 63.200 -0.074 0.000 0.772 263 S HN 2.030 nan 8.310 nan 0.000 0.529 264 A N 2.129 124.872 122.820 -0.129 0.000 2.287 264 A HA 0.704 5.007 4.320 -0.028 0.000 0.273 264 A C 0.314 177.764 177.584 -0.223 0.000 1.091 264 A CA -0.692 51.248 52.037 -0.163 0.000 0.817 264 A CB 0.516 19.435 19.000 -0.134 0.000 1.069 264 A HN 0.378 nan 8.150 nan 0.000 0.492 265 R N 0.565 120.913 120.500 -0.254 0.000 2.621 265 R HA 0.444 4.767 4.340 -0.028 0.000 0.284 265 R C -1.518 174.573 176.300 -0.349 0.000 0.998 265 R CA -0.557 55.362 56.100 -0.301 0.000 0.895 265 R CB 1.537 31.668 30.300 -0.282 0.000 1.195 265 R HN 0.594 nan 8.270 nan 0.000 0.450 266 I N 3.214 123.443 120.570 -0.568 0.000 2.339 266 I HA 0.297 4.450 4.170 -0.028 0.000 0.290 266 I C 0.095 175.917 176.117 -0.491 0.000 0.994 266 I CA -0.853 60.062 61.300 -0.643 0.000 1.191 266 I CB 1.764 39.124 38.000 -1.066 0.000 1.343 266 I HN 0.179 nan 8.210 nan 0.000 0.458 267 V N 7.470 127.220 119.914 -0.272 0.000 2.398 267 V HA 0.398 4.501 4.120 -0.028 0.000 0.286 267 V C 0.381 176.398 176.094 -0.127 0.000 1.026 267 V CA -0.611 61.588 62.300 -0.169 0.000 0.868 267 V CB 2.044 33.776 31.823 -0.151 0.000 0.982 267 V HN 0.438 nan 8.190 nan 0.000 0.443 268 I N 7.647 128.205 120.570 -0.020 0.000 2.396 268 I HA 0.266 4.419 4.170 -0.028 0.000 0.289 268 I C -2.170 173.828 176.117 -0.197 0.000 1.056 268 I CA -1.734 59.528 61.300 -0.063 0.000 1.365 268 I CB 1.107 39.188 38.000 0.135 0.000 1.407 268 I HN 0.397 nan 8.210 nan 0.000 0.509 269 P HA 0.020 nan 4.420 nan 0.000 0.269 269 P C 1.018 178.206 177.300 -0.187 0.000 1.209 269 P CA -0.022 62.846 63.100 -0.387 0.000 0.776 269 P CB 0.748 32.052 31.700 -0.661 0.000 0.876 270 G N 1.624 110.382 108.800 -0.069 0.000 2.448 270 G HA2 -0.240 3.703 3.960 -0.028 0.000 0.219 270 G HA3 -0.240 3.703 3.960 -0.028 0.000 0.219 270 G C 1.027 175.960 174.900 0.055 0.000 1.127 270 G CA 0.524 45.630 45.100 0.009 0.000 0.766 270 G HN 0.393 nan 8.290 nan 0.000 0.552 271 D N -0.588 119.853 120.400 0.068 0.000 2.219 271 D HA -0.043 4.580 4.640 -0.028 0.000 0.205 271 D C 1.777 178.230 176.300 0.254 0.000 0.970 271 D CA 0.454 54.565 54.000 0.183 0.000 0.851 271 D CB -0.117 40.799 40.800 0.193 0.000 0.943 271 D HN 0.339 nan 8.370 nan 0.000 0.488 272 Y N 0.194 120.408 120.300 -0.144 0.000 2.509 272 Y HA 0.099 4.637 4.550 -0.018 0.000 0.293 272 Y C 2.062 178.024 175.900 0.103 0.000 1.133 272 Y CA -0.050 57.979 58.100 -0.118 0.000 1.283 272 Y CB -0.424 37.925 38.460 -0.186 0.000 1.001 272 Y HN 0.041 nan 8.280 nan 0.000 0.555 273 I N -0.598 120.106 120.570 0.223 0.000 3.419 273 I HA -0.067 4.086 4.170 -0.028 0.000 0.286 273 I C 0.378 176.686 176.117 0.319 0.000 1.268 273 I CA 0.391 61.782 61.300 0.152 0.000 1.414 273 I CB 0.019 37.969 38.000 -0.083 0.000 1.074 273 I HN -0.078 nan 8.210 nan 0.000 0.457 274 D N 0.730 121.370 120.400 0.399 0.000 2.393 274 D HA -0.039 4.583 4.640 -0.028 0.000 0.232 274 D C 0.808 177.437 176.300 0.548 0.000 1.192 274 D CA -0.143 54.230 54.000 0.623 0.000 0.882 274 D CB 0.489 41.643 40.800 0.589 0.000 1.038 274 D HN 0.064 nan 8.370 nan 0.000 0.499 275 F N 3.584 123.787 119.950 0.422 0.000 2.113 275 F HA 0.178 4.687 4.527 -0.030 0.000 0.297 275 F C 1.372 177.351 175.800 0.299 0.000 1.103 275 F CA 1.748 59.958 58.000 0.350 0.000 1.248 275 F CB 0.019 39.249 39.000 0.384 0.000 0.999 275 F HN 0.531 nan 8.300 nan 0.000 0.475 276 G N -1.439 107.518 108.800 0.262 0.000 2.356 276 G HA2 0.194 4.137 3.960 -0.028 0.000 0.288 276 G HA3 0.194 4.137 3.960 -0.028 0.000 0.288 276 G C -3.102 171.846 174.900 0.081 0.000 1.302 276 G CA -0.863 44.283 45.100 0.076 0.000 0.887 276 G HN -0.112 nan 8.290 nan 0.000 0.521 277 P HA 0.392 nan 4.420 nan 0.000 0.271 277 P C 0.835 178.148 177.300 0.023 0.000 1.218 277 P CA -0.320 62.774 63.100 -0.010 0.000 0.780 277 P CB 1.113 32.797 31.700 -0.027 0.000 0.901 278 I N -0.075 120.502 120.570 0.011 0.000 2.353 278 I HA -0.118 4.035 4.170 -0.028 0.000 0.248 278 I C 1.429 177.534 176.117 -0.019 0.000 1.119 278 I CA 1.671 62.976 61.300 0.009 0.000 1.417 278 I CB 0.049 38.054 38.000 0.008 0.000 1.078 278 I HN 0.394 nan 8.210 nan 0.000 0.421 279 S N -1.439 114.248 115.700 -0.021 0.000 2.661 279 S HA 0.343 4.796 4.470 -0.028 0.000 0.285 279 S C -0.170 174.415 174.600 -0.025 0.000 1.138 279 S CA -0.669 57.516 58.200 -0.025 0.000 0.855 279 S CB 1.463 64.647 63.200 -0.026 0.000 1.136 279 S HN 0.001 nan 8.310 nan 0.000 0.484 280 T N 2.072 116.610 114.554 -0.027 0.000 2.908 280 T HA 0.442 4.775 4.350 -0.028 0.000 0.301 280 T C 0.947 175.631 174.700 -0.026 0.000 1.019 280 T CA 1.652 63.735 62.100 -0.029 0.000 1.152 280 T CB -0.154 68.696 68.868 -0.030 0.000 0.966 280 T HN 1.711 nan 8.240 nan 0.000 0.540 281 G N 3.364 112.148 108.800 -0.026 0.000 2.303 281 G HA2 -0.201 3.742 3.960 -0.028 0.000 0.260 281 G HA3 -0.201 3.742 3.960 -0.028 0.000 0.260 281 G C 0.228 175.116 174.900 -0.020 0.000 1.106 281 G CA -0.188 44.900 45.100 -0.021 0.000 0.900 281 G HN 1.051 nan 8.290 nan 0.000 0.495 282 S N -2.083 113.573 115.700 -0.073 0.000 3.831 282 S HA -0.146 4.306 4.470 -0.028 0.000 0.700 282 S C 0.857 175.346 174.600 -0.186 0.000 1.229 282 S CA 0.770 58.891 58.200 -0.132 0.000 0.828 282 S CB -0.088 63.068 63.200 -0.073 0.000 1.116 282 S HN 1.429 nan 8.310 nan 0.000 0.347 283 c N 2.751 121.102 118.600 -0.415 0.000 2.779 283 c HA 0.787 5.340 4.570 -0.028 0.000 0.314 283 c C -0.174 173.769 174.090 -0.245 0.000 1.231 283 c CA -0.751 55.351 56.329 -0.379 0.000 1.652 283 c CB 1.286 43.281 42.510 -0.859 0.000 2.198 283 c HN 0.788 nan 8.230 nan 0.000 0.483 284 F N 1.241 121.172 119.950 -0.032 0.000 2.422 284 F HA 0.627 5.138 4.527 -0.026 0.000 0.333 284 F C 0.595 176.648 175.800 0.421 0.000 1.095 284 F CA -0.151 57.935 58.000 0.143 0.000 1.038 284 F CB 0.917 40.019 39.000 0.169 0.000 1.156 284 F HN 0.673 nan 8.300 nan 0.000 0.483 285 G N 2.127 110.771 108.800 -0.259 0.000 2.444 285 G HA2 0.402 4.345 3.960 -0.028 0.000 0.268 285 G HA3 0.402 4.345 3.960 -0.028 0.000 0.268 285 G C 0.656 175.531 174.900 -0.043 0.000 1.203 285 G CA -0.287 44.920 45.100 0.179 0.000 0.835 285 G HN 1.050 nan 8.290 nan 0.000 0.543 286 G N 0.125 109.032 108.800 0.178 0.000 2.880 286 G HA2 0.212 4.155 3.960 -0.028 0.000 0.209 286 G HA3 0.212 4.155 3.960 -0.028 0.000 0.209 286 G C 0.507 175.279 174.900 -0.214 0.000 1.157 286 G CA -0.080 45.014 45.100 -0.011 0.000 0.779 286 G HN 0.510 nan 8.290 nan 0.000 0.539 287 I N 0.725 121.195 120.570 -0.166 0.000 2.378 287 I HA 0.421 4.574 4.170 -0.028 0.000 0.291 287 I C -0.701 175.360 176.117 -0.094 0.000 0.992 287 I CA -0.635 60.454 61.300 -0.352 0.000 1.154 287 I CB 1.925 39.524 38.000 -0.668 0.000 1.315 287 I HN -0.050 nan 8.210 nan 0.000 0.448 288 Q N 2.979 122.643 119.800 -0.228 0.000 2.553 288 Q HA 0.427 4.750 4.340 -0.028 0.000 0.293 288 Q C -0.722 175.330 176.000 0.087 0.000 1.038 288 Q CA -0.631 55.168 55.803 -0.006 0.000 0.777 288 Q CB 2.398 31.068 28.738 -0.113 0.000 1.487 288 Q HN 0.638 nan 8.270 nan 0.000 0.426 295 A N 2.067 124.895 122.820 0.013 0.000 1.902 295 A HA 0.345 4.648 4.320 -0.028 0.000 0.217 295 A C 2.132 179.710 177.584 -0.011 0.000 1.181 295 A CA 1.880 53.918 52.037 0.002 0.000 0.623 295 A CB -1.454 17.555 19.000 0.014 0.000 0.818 295 A HN 1.095 nan 8.150 nan 0.000 0.443 296 G N -0.885 107.906 108.800 -0.014 0.000 2.650 296 G HA2 0.084 4.027 3.960 -0.028 0.000 0.214 296 G HA3 0.084 4.027 3.960 -0.028 0.000 0.214 296 G C 1.340 176.211 174.900 -0.048 0.000 1.136 296 G CA 0.728 45.813 45.100 -0.025 0.000 0.789 296 G HN 0.483 nan 8.290 nan 0.000 0.536 297 I N 0.143 120.664 120.570 -0.082 0.000 2.480 297 I HA 0.121 4.274 4.170 -0.028 0.000 0.251 297 I C 2.299 178.379 176.117 -0.062 0.000 1.124 297 I CA 0.931 62.163 61.300 -0.112 0.000 1.444 297 I CB 0.040 37.902 38.000 -0.231 0.000 1.098 297 I HN 0.290 nan 8.210 nan 0.000 0.428 298 G N 2.000 110.774 108.800 -0.043 0.000 2.162 298 G HA2 -0.251 3.692 3.960 -0.028 0.000 0.260 298 G HA3 -0.251 3.692 3.960 -0.028 0.000 0.260 298 G C 0.357 175.250 174.900 -0.012 0.000 0.976 298 G CA 0.525 45.616 45.100 -0.016 0.000 0.655 298 G HN 0.485 nan 8.290 nan 0.000 0.533 299 I N -3.318 117.229 120.570 -0.038 0.000 2.913 299 I HA 0.495 4.648 4.170 -0.028 0.000 0.302 299 I C -0.629 175.448 176.117 -0.067 0.000 1.246 299 I CA -1.512 59.769 61.300 -0.033 0.000 1.010 299 I CB 1.586 39.571 38.000 -0.025 0.000 1.259 299 I HN -0.040 nan 8.210 nan 0.000 0.434 300 N N 3.811 122.470 118.700 -0.068 0.000 2.488 300 N HA 0.535 5.258 4.740 -0.028 0.000 0.274 300 N C -1.025 174.419 175.510 -0.110 0.000 1.111 300 N CA -0.309 52.663 53.050 -0.129 0.000 0.974 300 N CB 1.402 39.776 38.487 -0.188 0.000 1.089 300 N HN 0.438 nan 8.380 nan 0.000 0.465 301 I N 2.522 123.023 120.570 -0.114 0.000 2.382 301 I HA 0.243 4.396 4.170 -0.028 0.000 0.285 301 I C -0.798 175.270 176.117 -0.082 0.000 1.007 301 I CA -0.594 60.708 61.300 0.004 0.000 1.142 301 I CB 0.624 38.681 38.000 0.095 0.000 1.289 301 I HN 0.377 nan 8.210 nan 0.000 0.453 302 F N 5.001 125.001 119.950 0.084 0.000 2.406 302 F HA 0.413 4.921 4.527 -0.031 0.000 0.358 302 F C 1.261 177.138 175.800 0.129 0.000 1.161 302 F CA -0.253 57.780 58.000 0.055 0.000 1.185 302 F CB 0.546 39.626 39.000 0.132 0.000 1.421 302 F HN 0.490 nan 8.300 nan 0.000 0.576 303 G N 1.369 110.290 108.800 0.203 0.000 2.508 303 G HA2 0.040 3.983 3.960 -0.028 0.000 0.278 303 G HA3 0.040 3.983 3.960 -0.028 0.000 0.278 303 G C 0.609 175.623 174.900 0.189 0.000 1.389 303 G CA -0.426 44.790 45.100 0.194 0.000 1.050 303 G HN 0.388 nan 8.290 nan 0.000 0.522 304 D N -1.085 119.431 120.400 0.193 0.000 2.178 304 D HA -0.117 4.506 4.640 -0.028 0.000 0.201 304 D C 2.718 179.146 176.300 0.213 0.000 0.980 304 D CA 0.530 54.660 54.000 0.215 0.000 0.842 304 D CB -0.234 40.767 40.800 0.335 0.000 0.948 304 D HN 0.060 nan 8.370 nan 0.000 0.472 305 V N 1.273 121.299 119.914 0.187 0.000 2.324 305 V HA -0.289 3.814 4.120 -0.028 0.000 0.250 305 V C 2.421 178.647 176.094 0.220 0.000 1.060 305 V CA 2.061 64.473 62.300 0.187 0.000 1.042 305 V CB -0.650 31.232 31.823 0.099 0.000 0.650 305 V HN 0.229 nan 8.190 nan 0.000 0.450 306 A N -0.932 122.012 122.820 0.206 0.000 1.911 306 A HA 0.083 4.386 4.320 -0.028 0.000 0.212 306 A C 2.116 179.916 177.584 0.361 0.000 1.189 306 A CA 0.943 53.167 52.037 0.313 0.000 0.639 306 A CB -0.292 18.860 19.000 0.253 0.000 0.839 306 A HN 0.466 nan 8.150 nan 0.000 0.449 307 L N 0.189 121.581 121.223 0.282 0.000 2.240 307 L HA -0.117 4.206 4.340 -0.028 0.000 0.211 307 L C 2.423 179.395 176.870 0.170 0.000 1.106 307 L CA 1.481 56.472 54.840 0.251 0.000 0.793 307 L CB -0.387 41.766 42.059 0.157 0.000 0.927 307 L HN 0.557 nan 8.230 nan 0.000 0.446 308 K N 0.755 121.248 120.400 0.155 0.000 2.442 308 K HA -0.046 4.257 4.320 -0.028 0.000 0.198 308 K C 1.539 178.313 176.600 0.289 0.000 1.042 308 K CA 1.149 57.512 56.287 0.127 0.000 0.958 308 K CB -0.136 32.419 32.500 0.092 0.000 0.766 308 K HN 0.182 nan 8.250 nan 0.000 0.474 309 A N 0.813 123.843 122.820 0.351 0.000 2.307 309 A HA 0.476 4.779 4.320 -0.028 0.000 0.218 309 A C 0.569 178.264 177.584 0.185 0.000 1.228 309 A CA 0.139 52.360 52.037 0.307 0.000 0.857 309 A CB -0.003 19.112 19.000 0.191 0.000 0.897 309 A HN 0.457 nan 8.150 nan 0.000 0.495 310 A N -1.160 121.776 122.820 0.192 0.000 2.566 310 A HA 0.664 4.967 4.320 -0.028 0.000 0.292 310 A C -1.187 176.462 177.584 0.109 0.000 1.112 310 A CA -0.553 51.581 52.037 0.162 0.000 0.707 310 A CB 0.704 19.858 19.000 0.257 0.000 1.302 310 A HN 0.555 nan 8.150 nan 0.000 0.409 311 F N 1.691 121.596 119.950 -0.076 0.000 2.408 311 F HA 0.640 5.149 4.527 -0.030 0.000 0.344 311 F C -0.611 174.979 175.800 -0.351 0.000 1.112 311 F CA -0.419 57.474 58.000 -0.178 0.000 1.096 311 F CB 1.328 40.220 39.000 -0.180 0.000 1.129 311 F HN 0.338 nan 8.300 nan 0.000 0.486 312 V N 6.376 125.741 119.914 -0.916 0.000 2.735 312 V HA 0.540 4.643 4.120 -0.028 0.000 0.310 312 V C -0.921 174.475 176.094 -1.163 0.000 1.061 312 V CA -0.926 60.746 62.300 -1.047 0.000 0.913 312 V CB 1.891 33.154 31.823 -0.934 0.000 1.005 312 V HN 0.570 nan 8.190 nan 0.000 0.428 313 V N 4.206 123.423 119.914 -1.162 0.000 2.409 313 V HA 0.483 4.586 4.120 -0.028 0.000 0.291 313 V C -0.879 174.580 176.094 -1.058 0.000 1.020 313 V CA -0.444 61.337 62.300 -0.866 0.000 0.848 313 V CB 1.486 33.011 31.823 -0.497 0.000 0.990 313 V HN 0.679 nan 8.190 nan 0.000 0.430 314 F N 3.494 122.765 119.950 -1.131 0.000 2.350 314 F HA 0.370 4.881 4.527 -0.028 0.000 0.365 314 F C 0.690 176.110 175.800 -0.633 0.000 1.122 314 F CA -0.447 56.746 58.000 -1.345 0.000 1.139 314 F CB 0.650 38.094 39.000 -2.593 0.000 1.220 314 F HN 0.480 nan 8.300 nan 0.000 0.499 315 N N 2.365 121.047 118.700 -0.031 0.000 2.439 315 N HA 0.223 4.946 4.740 -0.028 0.000 0.243 315 N C 0.674 176.483 175.510 0.497 0.000 1.088 315 N CA -0.128 53.049 53.050 0.212 0.000 0.940 315 N CB 1.033 39.600 38.487 0.133 0.000 1.180 315 N HN 0.681 nan 8.380 nan 0.000 0.505 316 G N 2.047 111.215 108.800 0.612 0.000 3.518 316 G HA2 0.369 4.312 3.960 -0.028 0.000 0.273 316 G HA3 0.369 4.312 3.960 -0.028 0.000 0.273 316 G C 0.535 175.629 174.900 0.323 0.000 1.199 316 G CA -0.024 45.491 45.100 0.692 0.000 0.899 316 G HN 0.772 nan 8.290 nan 0.000 0.533 317 A N -0.231 122.735 122.820 0.244 0.000 2.455 317 A HA 0.349 4.652 4.320 -0.028 0.000 0.244 317 A C 1.515 179.168 177.584 0.115 0.000 1.099 317 A CA 0.434 52.550 52.037 0.133 0.000 0.786 317 A CB 0.005 19.057 19.000 0.086 0.000 1.051 317 A HN 0.173 nan 8.150 nan 0.000 0.508 318 T N 2.382 116.974 114.554 0.063 0.000 3.865 318 T HA 0.189 4.522 4.350 -0.028 0.000 0.259 318 T C -1.978 172.744 174.700 0.037 0.000 1.143 318 T CA 0.776 62.901 62.100 0.043 0.000 0.975 318 T CB -1.401 67.479 68.868 0.020 0.000 1.058 318 T HN 0.629 nan 8.240 nan 0.000 0.599 319 P HA 0.539 nan 4.420 nan 0.000 0.350 319 P C -1.252 176.184 177.300 0.227 0.000 1.336 319 P CA -0.586 62.661 63.100 0.245 0.000 1.382 319 P CB 2.339 34.208 31.700 0.282 0.000 2.471 320 T N -1.549 113.184 114.554 0.298 0.000 2.865 320 T HA 0.699 5.031 4.350 -0.028 0.000 0.294 320 T C -1.178 173.674 174.700 0.253 0.000 1.119 320 T CA -0.792 61.460 62.100 0.253 0.000 1.007 320 T CB 1.281 70.254 68.868 0.176 0.000 1.225 320 T HN 0.247 nan 8.240 nan 0.000 0.515 321 L N 1.063 122.339 121.223 0.088 0.000 2.341 321 L HA 0.806 5.128 4.340 -0.028 0.000 0.278 321 L C 0.237 176.856 176.870 -0.420 0.000 1.005 321 L CA -0.257 54.374 54.840 -0.348 0.000 0.818 321 L CB 1.353 43.084 42.059 -0.548 0.000 1.259 321 L HN 1.140 nan 8.230 nan 0.000 0.418 322 G N 3.383 111.718 108.800 -0.775 0.000 2.415 322 G HA2 0.604 4.547 3.960 -0.028 0.000 0.327 322 G HA3 0.604 4.547 3.960 -0.028 0.000 0.327 322 G C -1.491 172.769 174.900 -1.067 0.000 1.182 322 G CA -0.219 44.239 45.100 -1.070 0.000 0.924 322 G HN 0.326 nan 8.290 nan 0.000 0.470 323 F N 0.863 120.441 119.950 -0.620 0.000 2.520 323 F HA 0.732 5.242 4.527 -0.028 0.000 0.322 323 F C 0.462 176.042 175.800 -0.368 0.000 1.103 323 F CA -0.574 57.154 58.000 -0.453 0.000 0.926 323 F CB 2.764 41.550 39.000 -0.356 0.000 1.154 323 F HN 0.685 nan 8.300 nan 0.000 0.453 324 A N 1.409 124.167 122.820 -0.103 0.000 2.469 324 A HA 0.785 5.088 4.320 -0.028 0.000 0.299 324 A C -0.736 176.856 177.584 0.013 0.000 1.098 324 A CA -0.711 51.267 52.037 -0.098 0.000 0.737 324 A CB 1.228 20.060 19.000 -0.281 0.000 1.312 324 A HN 0.610 nan 8.150 nan 0.000 0.414 325 S N 0.368 116.068 115.700 0.001 0.000 2.614 325 S HA 0.512 4.965 4.470 -0.028 0.000 0.265 325 S C 0.203 174.845 174.600 0.070 0.000 1.303 325 S CA -0.234 57.975 58.200 0.014 0.000 1.000 325 S CB 0.573 63.756 63.200 -0.028 0.000 0.935 325 S HN 0.788 nan 8.310 nan 0.000 0.551 326 K N 0.000 120.437 120.400 0.062 0.000 2.780 326 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 326 K CA 0.000 56.333 56.287 0.076 0.000 0.838 326 K CB 0.000 32.578 32.500 0.130 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543