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 2v8h_1_A DATA FIRST_RESID 28 DATA SEQUENCE LSIASGRLNQ TILETGSQFG GVARWGQESH EFGMRRLAGT ALDGAMRDWF DATA SEQUENCE TNECESLGCK VKVDKIGNMF AVYPGKNGGK PTATGSHLDT QPEAGKYDGI DATA SEQUENCE LGVLAGLEVL RTFKDNNYVP NYDVCVVVWF NAEGARFARS CTGSSVWSHD DATA SEQUENCE LSLEEAYGLM SVGEDKPESV YDSLKNIGYI GDTPASYKEN EIDAHFELHI DATA SEQUENCE EQGPILEDEN KAIGIVTGVQ AYNWQKVTVH GVGAHAGTTP WRLRKDALLM DATA SEQUENCE SSKMIVAASE IAQRHNGLFT CGIIDAKPYS VNIIPGEVSF TLDFRHPSDD DATA SEQUENCE VLATMLKEAA AEFDRLIKIN DGGALSYESE TLQVSPAVNF HEVCIECVSR DATA SEQUENCE SAFAQFKKDQ VRQIWSGAGH DSCQTAPHVP TSMIFIPSKD GLSHNYYEYS DATA SEQUENCE SPEEIENGFK VLLQAIINYD NYRVIRGHQF P 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.875 176.870 0.008 0.000 1.165 28 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 28 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 29 S N 2.215 117.934 115.700 0.032 0.000 2.525 29 S HA 0.841 5.356 4.470 0.075 0.000 0.278 29 S C -0.379 174.256 174.600 0.057 0.000 1.234 29 S CA -0.729 57.493 58.200 0.037 0.000 1.058 29 S CB 1.390 64.611 63.200 0.036 0.000 0.983 29 S HN 0.550 nan 8.310 nan 0.000 0.495 30 I N -0.439 120.173 120.570 0.070 0.000 2.607 30 I HA 0.826 5.041 4.170 0.075 0.000 0.305 30 I C -0.001 176.154 176.117 0.063 0.000 0.995 30 I CA -1.518 59.848 61.300 0.110 0.000 1.148 30 I CB 1.597 39.732 38.000 0.224 0.000 1.323 30 I HN 0.696 nan 8.210 nan 0.000 0.461 31 A N 4.298 127.138 122.820 0.034 0.000 2.437 31 A HA 0.368 4.732 4.320 0.075 0.000 0.303 31 A C 0.393 177.974 177.584 -0.004 0.000 1.324 31 A CA -0.174 51.867 52.037 0.006 0.000 0.983 31 A CB -0.580 18.412 19.000 -0.013 0.000 1.142 31 A HN 0.753 nan 8.150 nan 0.000 0.541 32 S N 1.400 117.108 115.700 0.014 0.000 2.537 32 S HA 0.402 4.916 4.470 0.075 0.000 0.286 32 S C 1.571 176.169 174.600 -0.003 0.000 1.299 32 S CA 1.178 59.386 58.200 0.014 0.000 1.067 32 S CB 0.381 63.594 63.200 0.022 0.000 0.864 32 S HN 2.037 nan 8.310 nan 0.000 0.494 33 G N 3.373 112.166 108.800 -0.012 0.000 2.205 33 G HA2 -0.328 3.677 3.960 0.075 0.000 0.261 33 G HA3 -0.328 3.677 3.960 0.075 0.000 0.261 33 G C 0.967 175.846 174.900 -0.035 0.000 0.980 33 G CA 0.680 45.770 45.100 -0.017 0.000 0.632 33 G HN 0.657 nan 8.290 nan 0.000 0.533 34 R N -0.135 120.330 120.500 -0.059 0.000 2.075 34 R HA 0.155 4.540 4.340 0.075 0.000 0.232 34 R C 2.565 178.811 176.300 -0.090 0.000 1.126 34 R CA 1.813 57.874 56.100 -0.064 0.000 0.963 34 R CB -0.300 29.958 30.300 -0.069 0.000 0.858 34 R HN 0.535 nan 8.270 nan 0.000 0.435 35 L N 1.496 122.619 121.223 -0.167 0.000 2.017 35 L HA -0.173 4.212 4.340 0.075 0.000 0.208 35 L C 1.791 178.615 176.870 -0.078 0.000 1.073 35 L CA 2.172 56.907 54.840 -0.176 0.000 0.745 35 L CB -0.988 40.885 42.059 -0.310 0.000 0.894 35 L HN 0.224 nan 8.230 nan 0.000 0.432 36 N N -0.848 117.821 118.700 -0.052 0.000 2.069 36 N HA -0.287 4.498 4.740 0.075 0.000 0.191 36 N C 2.012 177.522 175.510 0.000 0.000 1.031 36 N CA 1.877 54.923 53.050 -0.007 0.000 0.852 36 N CB -0.259 38.227 38.487 -0.001 0.000 1.018 36 N HN 0.572 nan 8.380 nan 0.000 0.423 37 Q N -0.884 118.912 119.800 -0.007 0.000 2.096 37 Q HA -0.140 4.245 4.340 0.075 0.000 0.204 37 Q C 1.487 177.481 176.000 -0.010 0.000 0.982 37 Q CA 1.952 57.756 55.803 0.000 0.000 0.850 37 Q CB -0.156 28.583 28.738 0.001 0.000 0.901 37 Q HN 0.431 nan 8.270 nan 0.000 0.422 38 T N 0.955 115.503 114.554 -0.010 0.000 2.788 38 T HA -0.118 4.277 4.350 0.075 0.000 0.268 38 T C 1.738 176.405 174.700 -0.055 0.000 1.044 38 T CA 1.243 63.339 62.100 -0.006 0.000 1.139 38 T CB -0.147 68.753 68.868 0.053 0.000 0.867 38 T HN 0.275 nan 8.240 nan 0.000 0.454 39 I N 0.656 121.197 120.570 -0.048 0.000 2.179 39 I HA -0.124 4.090 4.170 0.075 0.000 0.242 39 I C 2.224 178.288 176.117 -0.089 0.000 1.088 39 I CA 1.238 62.486 61.300 -0.086 0.000 1.357 39 I CB -0.344 37.604 38.000 -0.087 0.000 1.051 39 I HN 0.204 nan 8.210 nan 0.000 0.409 40 L N 0.006 121.207 121.223 -0.036 0.000 2.109 40 L HA -0.149 4.236 4.340 0.075 0.000 0.207 40 L C 2.453 179.352 176.870 0.049 0.000 1.086 40 L CA 1.315 56.189 54.840 0.058 0.000 0.760 40 L CB -0.597 41.516 42.059 0.090 0.000 0.910 40 L HN 0.256 nan 8.230 nan 0.000 0.437 41 E N -0.034 120.134 120.200 -0.055 0.000 2.047 41 E HA -0.186 4.209 4.350 0.075 0.000 0.191 41 E C 2.192 178.640 176.600 -0.252 0.000 0.987 41 E CA 1.901 58.215 56.400 -0.144 0.000 0.799 41 E CB -0.094 29.534 29.700 -0.120 0.000 0.752 41 E HN 0.562 nan 8.360 nan 0.000 0.449 42 T N -1.502 112.892 114.554 -0.266 0.000 2.821 42 T HA -0.061 4.334 4.350 0.075 0.000 0.267 42 T C 2.080 176.707 174.700 -0.122 0.000 1.046 42 T CA 1.054 62.975 62.100 -0.297 0.000 1.139 42 T CB -0.631 67.989 68.868 -0.414 0.000 0.871 42 T HN 0.186 nan 8.240 nan 0.000 0.454 43 G N 0.893 109.663 108.800 -0.049 0.000 2.433 43 G HA2 -0.220 3.785 3.960 0.075 0.000 0.216 43 G HA3 -0.220 3.785 3.960 0.075 0.000 0.216 43 G C 1.909 176.818 174.900 0.016 0.000 1.186 43 G CA 1.113 46.264 45.100 0.086 0.000 0.779 43 G HN 0.561 nan 8.290 nan 0.000 0.543 44 S N -0.231 115.347 115.700 -0.204 0.000 2.370 44 S HA -0.196 4.319 4.470 0.075 0.000 0.226 44 S C 2.416 176.711 174.600 -0.507 0.000 1.033 44 S CA 2.175 59.974 58.200 -0.668 0.000 1.011 44 S CB -0.267 62.513 63.200 -0.700 0.000 0.852 44 S HN 0.436 nan 8.310 nan 0.000 0.457 45 Q N -0.332 119.135 119.800 -0.554 0.000 2.083 45 Q HA 0.143 4.528 4.340 0.075 0.000 0.198 45 Q C -0.241 175.285 176.000 -0.790 0.000 0.969 45 Q CA 1.247 56.555 55.803 -0.825 0.000 0.838 45 Q CB 0.036 27.970 28.738 -1.339 0.000 0.900 45 Q HN 0.635 nan 8.270 nan 0.000 0.436 46 F N -0.771 119.088 119.950 -0.153 0.000 2.449 46 F HA 0.521 5.093 4.527 0.074 0.000 0.344 46 F C 0.701 176.464 175.800 -0.062 0.000 1.180 46 F CA -0.124 57.818 58.000 -0.096 0.000 1.209 46 F CB 1.472 40.412 39.000 -0.099 0.000 1.440 46 F HN 0.143 nan 8.300 nan 0.000 0.526 47 G N 0.327 109.159 108.800 0.053 0.000 2.205 47 G HA2 -0.156 3.849 3.960 0.075 0.000 0.180 47 G HA3 -0.156 3.849 3.960 0.075 0.000 0.180 47 G C 0.520 175.444 174.900 0.040 0.000 1.004 47 G CA -0.552 44.583 45.100 0.058 0.000 0.670 47 G HN 0.936 nan 8.290 nan 0.000 0.496 48 G N 0.250 109.032 108.800 -0.030 0.000 2.313 48 G HA2 0.621 4.626 3.960 0.075 0.000 0.250 48 G HA3 0.621 4.626 3.960 0.075 0.000 0.250 48 G C 0.330 175.178 174.900 -0.086 0.000 1.281 48 G CA 0.908 45.981 45.100 -0.046 0.000 0.917 48 G HN 1.665 nan 8.290 nan 0.000 0.501 49 V N -0.838 119.066 119.914 -0.017 0.000 3.181 49 V HA 0.850 5.015 4.120 0.075 0.000 0.308 49 V C 0.744 176.709 176.094 -0.216 0.000 1.214 49 V CA -0.465 61.770 62.300 -0.110 0.000 1.053 49 V CB 1.090 32.875 31.823 -0.064 0.000 1.069 49 V HN 2.569 nan 8.190 nan 0.000 0.441 50 A N 0.270 122.958 122.820 -0.221 0.000 2.745 50 A HA -0.231 4.134 4.320 0.075 0.000 0.296 50 A C 0.736 178.237 177.584 -0.138 0.000 1.500 50 A CA 1.352 53.242 52.037 -0.245 0.000 0.766 50 A CB -1.793 16.846 19.000 -0.602 0.000 1.030 50 A HN 1.568 nan 8.150 nan 0.000 0.489 51 R N -0.659 119.764 120.500 -0.129 0.000 2.538 51 R HA 0.172 4.557 4.340 0.075 0.000 0.282 51 R C 0.899 177.162 176.300 -0.062 0.000 1.009 51 R CA 0.928 56.917 56.100 -0.185 0.000 1.063 51 R CB -0.003 30.170 30.300 -0.212 0.000 0.945 51 R HN 1.068 nan 8.270 nan 0.000 0.414 52 W N 3.639 124.884 121.300 -0.092 0.000 3.008 52 W HA 0.505 5.209 4.660 0.075 0.000 0.355 52 W C -0.070 176.435 176.519 -0.023 0.000 1.095 52 W CA 0.127 57.450 57.345 -0.035 0.000 1.738 52 W CB 0.407 29.878 29.460 0.019 0.000 1.091 52 W HN 0.672 nan 8.180 nan 0.000 0.574 53 G N 0.116 108.756 108.800 -0.266 0.000 2.495 53 G HA2 0.115 4.120 3.960 0.075 0.000 0.294 53 G HA3 0.115 4.120 3.960 0.075 0.000 0.294 53 G C -0.417 174.337 174.900 -0.244 0.000 1.397 53 G CA -0.626 44.367 45.100 -0.178 0.000 0.790 53 G HN -0.009 nan 8.290 nan 0.000 0.486 54 Q N -0.641 119.065 119.800 -0.156 0.000 2.331 54 Q HA 0.063 4.448 4.340 0.075 0.000 0.203 54 Q C 0.370 176.282 176.000 -0.145 0.000 0.944 54 Q CA 0.502 56.226 55.803 -0.132 0.000 0.892 54 Q CB 0.175 28.869 28.738 -0.074 0.000 0.983 54 Q HN 0.470 nan 8.270 nan 0.000 0.482 55 E N 0.249 120.340 120.200 -0.181 0.000 2.390 55 E HA -0.026 4.369 4.350 0.075 0.000 0.261 55 E C 0.956 177.463 176.600 -0.154 0.000 1.076 55 E CA 0.242 56.563 56.400 -0.133 0.000 0.905 55 E CB 1.010 30.658 29.700 -0.087 0.000 0.984 55 E HN 0.157 nan 8.360 nan 0.000 0.427 56 S N 1.147 116.850 115.700 0.005 0.000 2.500 56 S HA -0.179 4.336 4.470 0.075 0.000 0.239 56 S C 1.307 175.994 174.600 0.144 0.000 0.989 56 S CA 1.250 59.482 58.200 0.053 0.000 0.951 56 S CB -0.451 62.795 63.200 0.076 0.000 0.759 56 S HN 0.666 nan 8.310 nan 0.000 0.523 57 H N 0.259 119.338 119.070 0.015 0.000 2.575 57 H HA 0.336 4.937 4.556 0.074 0.000 0.267 57 H C 0.061 175.177 175.328 -0.354 0.000 0.966 57 H CA -0.001 56.008 56.048 -0.065 0.000 1.165 57 H CB -0.371 29.469 29.762 0.129 0.000 1.433 57 H HN 0.496 nan 8.280 nan 0.000 0.544 58 E N 1.458 121.145 120.200 -0.855 0.000 2.392 58 E HA 0.218 4.613 4.350 0.075 0.000 0.307 58 E C -0.979 174.480 176.600 -1.902 0.000 1.505 58 E CA -0.330 55.063 56.400 -1.677 0.000 1.716 58 E CB -0.353 28.508 29.700 -1.399 0.000 1.450 58 E HN 0.449 nan 8.360 nan 0.000 0.484 59 F N -2.639 116.439 119.950 -1.454 0.000 2.686 59 F HA 0.737 5.308 4.527 0.074 0.000 0.311 59 F C -0.040 175.564 175.800 -0.327 0.000 1.128 59 F CA -1.247 56.264 58.000 -0.814 0.000 0.946 59 F CB 0.700 39.395 39.000 -0.509 0.000 1.336 59 F HN -0.101 nan 8.300 nan 0.000 0.457 60 G N 1.262 109.992 108.800 -0.116 0.000 2.887 60 G HA2 0.719 4.724 3.960 0.075 0.000 0.277 60 G HA3 0.719 4.724 3.960 0.075 0.000 0.277 60 G C -1.396 173.564 174.900 0.101 0.000 1.346 60 G CA -1.145 43.935 45.100 -0.034 0.000 1.058 60 G HN 0.583 nan 8.290 nan 0.000 0.535 61 M N -0.085 119.653 119.600 0.230 0.000 2.530 61 M HA 0.524 5.049 4.480 0.075 0.000 0.307 61 M C -0.695 175.737 176.300 0.220 0.000 1.161 61 M CA -0.691 54.722 55.300 0.188 0.000 0.903 61 M CB 2.348 35.015 32.600 0.112 0.000 1.711 61 M HN 0.640 nan 8.290 nan 0.000 0.451 62 R N 1.690 122.277 120.500 0.146 0.000 2.713 62 R HA 0.446 4.830 4.340 0.075 0.000 0.282 62 R C -1.295 175.052 176.300 0.078 0.000 1.472 62 R CA -0.270 55.898 56.100 0.112 0.000 1.060 62 R CB 1.146 31.517 30.300 0.118 0.000 1.237 62 R HN 0.832 nan 8.270 nan 0.000 0.484 63 R N 5.734 126.274 120.500 0.066 0.000 2.629 63 R HA 0.302 4.687 4.340 0.075 0.000 0.275 63 R C -1.059 175.270 176.300 0.048 0.000 1.719 63 R CA -0.409 55.727 56.100 0.061 0.000 1.472 63 R CB 0.568 30.907 30.300 0.066 0.000 1.237 63 R HN 0.447 nan 8.270 nan 0.000 0.589 64 L N 2.307 123.553 121.223 0.038 0.000 2.417 64 L HA 0.443 4.828 4.340 0.075 0.000 0.268 64 L C 0.768 177.675 176.870 0.062 0.000 1.158 64 L CA -0.535 54.318 54.840 0.022 0.000 0.819 64 L CB 1.201 43.252 42.059 -0.014 0.000 1.112 64 L HN 0.544 nan 8.230 nan 0.000 0.458 65 A N 1.847 124.706 122.820 0.064 0.000 2.546 65 A HA 0.390 4.755 4.320 0.075 0.000 0.243 65 A C 1.241 179.042 177.584 0.361 0.000 1.063 65 A CA 0.540 52.657 52.037 0.133 0.000 0.757 65 A CB -0.402 18.557 19.000 -0.069 0.000 0.991 65 A HN 1.145 nan 8.150 nan 0.000 0.503 66 G N 1.813 110.874 108.800 0.435 0.000 2.184 66 G HA2 -0.203 3.802 3.960 0.075 0.000 0.264 66 G HA3 -0.203 3.802 3.960 0.075 0.000 0.264 66 G C 0.558 175.618 174.900 0.267 0.000 0.975 66 G CA 1.299 46.665 45.100 0.443 0.000 0.642 66 G HN 2.067 nan 8.290 nan 0.000 0.536 67 T N -2.742 111.927 114.554 0.190 0.000 2.881 67 T HA 0.766 5.161 4.350 0.075 0.000 0.278 67 T C 1.793 176.559 174.700 0.109 0.000 0.982 67 T CA 0.450 62.629 62.100 0.130 0.000 0.989 67 T CB 1.632 70.555 68.868 0.091 0.000 1.058 67 T HN 1.371 nan 8.240 nan 0.000 0.529 68 A N 0.576 123.453 122.820 0.096 0.000 1.892 68 A HA -0.037 4.328 4.320 0.075 0.000 0.218 68 A C 2.348 179.985 177.584 0.088 0.000 1.188 68 A CA 1.705 53.797 52.037 0.092 0.000 0.631 68 A CB -1.277 17.772 19.000 0.082 0.000 0.822 68 A HN 0.840 nan 8.150 nan 0.000 0.447 69 L N -0.845 120.429 121.223 0.086 0.000 2.083 69 L HA -0.187 4.198 4.340 0.075 0.000 0.209 69 L C 2.432 179.331 176.870 0.048 0.000 1.083 69 L CA 1.527 56.422 54.840 0.093 0.000 0.752 69 L CB -0.509 41.609 42.059 0.097 0.000 0.899 69 L HN 0.434 nan 8.230 nan 0.000 0.433 70 D N 0.144 120.568 120.400 0.042 0.000 2.092 70 D HA -0.165 4.520 4.640 0.075 0.000 0.193 70 D C 2.116 178.374 176.300 -0.069 0.000 0.994 70 D CA 1.604 55.604 54.000 0.000 0.000 0.828 70 D CB -0.234 40.599 40.800 0.056 0.000 0.963 70 D HN 0.204 nan 8.370 nan 0.000 0.450 71 G N 0.221 109.012 108.800 -0.015 0.000 2.469 71 G HA2 -0.241 3.764 3.960 0.075 0.000 0.219 71 G HA3 -0.241 3.764 3.960 0.075 0.000 0.219 71 G C 1.736 176.649 174.900 0.022 0.000 1.150 71 G CA 1.631 46.746 45.100 0.025 0.000 0.763 71 G HN 0.472 nan 8.290 nan 0.000 0.561 72 A N 0.077 122.887 122.820 -0.016 0.000 1.902 72 A HA 0.039 4.404 4.320 0.075 0.000 0.217 72 A C 2.316 179.605 177.584 -0.493 0.000 1.181 72 A CA 2.239 54.213 52.037 -0.105 0.000 0.623 72 A CB -0.342 18.690 19.000 0.053 0.000 0.818 72 A HN 0.416 nan 8.150 nan 0.000 0.443 73 M N -0.079 119.194 119.600 -0.544 0.000 2.132 73 M HA -0.057 4.468 4.480 0.075 0.000 0.263 73 M C 2.005 178.211 176.300 -0.157 0.000 1.065 73 M CA 1.583 56.516 55.300 -0.613 0.000 1.122 73 M CB -0.464 31.946 32.600 -0.317 0.000 1.365 73 M HN 0.371 nan 8.290 nan 0.000 0.411 74 R N 0.158 120.584 120.500 -0.124 0.000 2.091 74 R HA -0.161 4.224 4.340 0.075 0.000 0.238 74 R C 1.761 178.169 176.300 0.181 0.000 1.136 74 R CA 1.651 57.727 56.100 -0.040 0.000 0.959 74 R CB -0.719 29.314 30.300 -0.444 0.000 0.856 74 R HN 0.455 nan 8.270 nan 0.000 0.437 75 D N -0.406 120.092 120.400 0.163 0.000 2.117 75 D HA -0.205 4.480 4.640 0.075 0.000 0.197 75 D C 1.463 177.846 176.300 0.137 0.000 0.987 75 D CA 0.929 55.038 54.000 0.181 0.000 0.829 75 D CB -0.382 40.503 40.800 0.141 0.000 0.961 75 D HN 0.306 nan 8.370 nan 0.000 0.460 76 W N 0.765 122.012 121.300 -0.088 0.000 2.355 76 W HA -0.234 4.471 4.660 0.075 0.000 0.309 76 W C 2.154 178.700 176.519 0.045 0.000 1.206 76 W CA 1.193 58.514 57.345 -0.040 0.000 1.284 76 W CB -0.651 28.716 29.460 -0.155 0.000 1.145 76 W HN -0.067 nan 8.180 nan 0.000 0.502 77 F N 1.239 121.256 119.950 0.112 0.000 2.134 77 F HA -0.206 4.367 4.527 0.076 0.000 0.299 77 F C 2.410 178.118 175.800 -0.153 0.000 1.097 77 F CA 2.585 60.562 58.000 -0.039 0.000 1.264 77 F CB -0.968 38.098 39.000 0.110 0.000 1.001 77 F HN -0.261 nan 8.300 nan 0.000 0.479 78 T N 0.841 115.396 114.554 0.001 0.000 2.665 78 T HA -0.229 4.165 4.350 0.075 0.000 0.268 78 T C 1.786 176.364 174.700 -0.204 0.000 1.035 78 T CA 1.800 63.858 62.100 -0.069 0.000 1.151 78 T CB -0.415 68.505 68.868 0.086 0.000 0.862 78 T HN 0.353 nan 8.240 nan 0.000 0.438 79 N N 0.534 119.103 118.700 -0.218 0.000 2.331 79 N HA -0.058 4.727 4.740 0.075 0.000 0.180 79 N C 1.899 177.196 175.510 -0.355 0.000 1.019 79 N CA 0.686 53.593 53.050 -0.238 0.000 0.881 79 N CB -0.059 38.319 38.487 -0.183 0.000 0.972 79 N HN 0.415 nan 8.380 nan 0.000 0.435 80 E N 0.952 120.803 120.200 -0.582 0.000 2.047 80 E HA -0.087 4.308 4.350 0.075 0.000 0.191 80 E C 2.239 178.583 176.600 -0.428 0.000 0.987 80 E CA 0.594 56.628 56.400 -0.609 0.000 0.799 80 E CB -0.491 28.642 29.700 -0.945 0.000 0.752 80 E HN 0.331 nan 8.360 nan 0.000 0.449 81 C N 1.075 120.072 119.300 -0.506 0.000 2.429 81 C HA -0.078 4.427 4.460 0.075 0.000 0.277 81 C C 2.522 177.406 174.990 -0.177 0.000 1.262 81 C CA 0.483 59.286 59.018 -0.359 0.000 1.733 81 C CB -0.817 26.635 27.740 -0.481 0.000 2.010 81 C HN 0.488 nan 8.230 nan 0.000 0.483 82 E N 1.272 121.368 120.200 -0.173 0.000 2.150 82 E HA -0.161 4.234 4.350 0.075 0.000 0.193 82 E C 2.239 178.791 176.600 -0.080 0.000 0.985 82 E CA 1.578 57.919 56.400 -0.099 0.000 0.814 82 E CB -0.167 29.480 29.700 -0.088 0.000 0.752 82 E HN 0.812 nan 8.360 nan 0.000 0.466 83 S N 0.545 116.181 115.700 -0.108 0.000 2.447 83 S HA -0.050 4.464 4.470 0.075 0.000 0.233 83 S C 1.863 176.442 174.600 -0.036 0.000 1.006 83 S CA 0.548 58.701 58.200 -0.077 0.000 0.957 83 S CB -0.204 62.932 63.200 -0.106 0.000 0.773 83 S HN 0.178 nan 8.310 nan 0.000 0.507 84 L N 0.604 121.816 121.223 -0.019 0.000 2.509 84 L HA 0.363 4.748 4.340 0.075 0.000 0.222 84 L C 1.783 178.722 176.870 0.116 0.000 1.123 84 L CA 0.405 55.294 54.840 0.082 0.000 0.856 84 L CB -0.408 41.720 42.059 0.115 0.000 0.985 84 L HN 0.589 nan 8.230 nan 0.000 0.456 85 G N -0.803 108.013 108.800 0.027 0.000 2.138 85 G HA2 -0.208 3.796 3.960 0.075 0.000 0.193 85 G HA3 -0.208 3.796 3.960 0.075 0.000 0.193 85 G C 0.144 175.020 174.900 -0.039 0.000 0.998 85 G CA -0.306 44.776 45.100 -0.029 0.000 0.668 85 G HN 0.248 nan 8.290 nan 0.000 0.516 86 C N 0.411 119.723 119.300 0.019 0.000 2.604 86 C HA 0.608 5.112 4.460 0.075 0.000 0.396 86 C C 0.985 175.981 174.990 0.009 0.000 1.282 86 C CA -0.279 58.762 59.018 0.038 0.000 2.292 86 C CB 1.140 28.916 27.740 0.061 0.000 2.633 86 C HN 0.574 nan 8.230 nan 0.000 0.620 87 K N 1.459 121.877 120.400 0.029 0.000 2.234 87 K HA 0.493 4.858 4.320 0.075 0.000 0.277 87 K C -1.193 175.446 176.600 0.064 0.000 1.038 87 K CA -0.233 56.074 56.287 0.034 0.000 0.888 87 K CB 0.584 33.105 32.500 0.036 0.000 1.091 87 K HN 0.542 nan 8.250 nan 0.000 0.467 88 V N 5.987 125.936 119.914 0.058 0.000 2.318 88 V HA 0.220 4.385 4.120 0.075 0.000 0.271 88 V C -0.216 175.953 176.094 0.125 0.000 1.030 88 V CA -0.677 61.680 62.300 0.096 0.000 0.844 88 V CB 0.819 32.684 31.823 0.070 0.000 1.015 88 V HN 0.734 nan 8.190 nan 0.000 0.460 89 K N 3.557 124.065 120.400 0.180 0.000 2.172 89 K HA 0.702 5.067 4.320 0.075 0.000 0.276 89 K C -0.953 175.808 176.600 0.268 0.000 1.013 89 K CA -0.568 55.833 56.287 0.190 0.000 0.913 89 K CB 2.210 34.811 32.500 0.168 0.000 1.055 89 K HN 0.421 nan 8.250 nan 0.000 0.461 90 V N 3.211 123.254 119.914 0.215 0.000 2.487 90 V HA 0.102 4.267 4.120 0.075 0.000 0.298 90 V C -0.279 175.949 176.094 0.223 0.000 1.028 90 V CA -0.990 61.457 62.300 0.245 0.000 0.860 90 V CB 1.631 33.576 31.823 0.204 0.000 0.991 90 V HN 0.877 nan 8.190 nan 0.000 0.427 91 D N 4.168 124.737 120.400 0.282 0.000 2.466 91 D HA 0.280 4.965 4.640 0.075 0.000 0.262 91 D C 0.845 177.256 176.300 0.185 0.000 1.177 91 D CA -0.736 53.409 54.000 0.241 0.000 1.035 91 D CB 0.891 41.890 40.800 0.332 0.000 1.105 91 D HN 0.130 nan 8.370 nan 0.000 0.551 92 K N -0.379 120.118 120.400 0.162 0.000 2.211 92 K HA -0.077 4.288 4.320 0.075 0.000 0.204 92 K C 1.327 178.020 176.600 0.155 0.000 1.047 92 K CA 0.655 57.038 56.287 0.159 0.000 0.935 92 K CB -0.336 32.248 32.500 0.140 0.000 0.728 92 K HN 0.423 nan 8.250 nan 0.000 0.452 93 I N -0.033 120.598 120.570 0.103 0.000 3.861 93 I HA 0.108 4.323 4.170 0.075 0.000 0.329 93 I C 0.679 176.751 176.117 -0.075 0.000 1.321 93 I CA 0.392 61.700 61.300 0.014 0.000 1.126 93 I CB -0.076 37.959 38.000 0.058 0.000 1.018 93 I HN 0.364 nan 8.210 nan 0.000 0.407 94 G N 0.773 109.594 108.800 0.035 0.000 2.143 94 G HA2 -0.280 3.725 3.960 0.075 0.000 0.249 94 G HA3 -0.280 3.725 3.960 0.075 0.000 0.249 94 G C 0.157 175.146 174.900 0.149 0.000 0.981 94 G CA 0.077 45.208 45.100 0.052 0.000 0.665 94 G HN 0.414 nan 8.290 nan 0.000 0.528 95 N N 0.364 119.186 118.700 0.204 0.000 2.492 95 N HA 0.501 5.286 4.740 0.075 0.000 0.260 95 N C 0.530 176.012 175.510 -0.046 0.000 1.215 95 N CA 0.554 53.636 53.050 0.052 0.000 0.923 95 N CB 0.529 39.081 38.487 0.108 0.000 1.092 95 N HN 0.405 nan 8.380 nan 0.000 0.448 96 M N 1.729 121.122 119.600 -0.345 0.000 2.383 96 M HA 0.436 4.961 4.480 0.075 0.000 0.325 96 M C -1.106 174.913 176.300 -0.468 0.000 1.092 96 M CA -0.529 54.678 55.300 -0.155 0.000 0.961 96 M CB 1.319 33.917 32.600 -0.003 0.000 1.672 96 M HN 0.272 nan 8.290 nan 0.000 0.438 97 F N 1.677 121.630 119.950 0.006 0.000 2.513 97 F HA 0.568 5.140 4.527 0.075 0.000 0.358 97 F C 0.005 175.845 175.800 0.066 0.000 1.118 97 F CA -0.913 57.083 58.000 -0.007 0.000 1.037 97 F CB 1.338 40.327 39.000 -0.018 0.000 1.276 97 F HN 0.598 nan 8.300 nan 0.000 0.446 98 A N 3.544 126.489 122.820 0.208 0.000 2.366 98 A HA 0.662 5.026 4.320 0.075 0.000 0.322 98 A C -0.589 177.100 177.584 0.174 0.000 1.397 98 A CA -0.514 51.615 52.037 0.153 0.000 0.984 98 A CB -0.023 19.019 19.000 0.070 0.000 1.149 98 A HN 0.480 nan 8.150 nan 0.000 0.540 99 V N 3.590 123.608 119.914 0.173 0.000 2.364 99 V HA 0.164 4.329 4.120 0.075 0.000 0.272 99 V C -0.503 175.711 176.094 0.199 0.000 1.036 99 V CA -0.360 62.055 62.300 0.191 0.000 0.880 99 V CB 0.479 32.396 31.823 0.156 0.000 0.991 99 V HN 0.740 nan 8.190 nan 0.000 0.460 100 Y N 8.535 128.903 120.300 0.113 0.000 2.326 100 Y HA 0.491 5.086 4.550 0.075 0.000 0.337 100 Y C -2.068 173.896 175.900 0.106 0.000 1.023 100 Y CA -2.697 55.471 58.100 0.113 0.000 1.143 100 Y CB 1.789 40.353 38.460 0.173 0.000 1.183 100 Y HN 0.462 nan 8.280 nan 0.000 0.485 101 P HA 0.175 nan 4.420 nan 0.000 0.271 101 P C -0.200 177.047 177.300 -0.088 0.000 1.220 101 P CA 0.124 63.146 63.100 -0.130 0.000 0.768 101 P CB 1.248 32.830 31.700 -0.197 0.000 0.848 102 G N 2.431 111.225 108.800 -0.010 0.000 2.552 102 G HA2 0.248 4.253 3.960 0.075 0.000 0.318 102 G HA3 0.248 4.253 3.960 0.075 0.000 0.318 102 G C 0.724 175.547 174.900 -0.127 0.000 1.240 102 G CA -0.695 44.376 45.100 -0.048 0.000 1.002 102 G HN 0.289 nan 8.290 nan 0.000 0.493 103 K N -0.321 119.961 120.400 -0.198 0.000 2.063 103 K HA -0.072 4.293 4.320 0.075 0.000 0.208 103 K C 1.219 177.686 176.600 -0.221 0.000 1.048 103 K CA 1.358 57.517 56.287 -0.214 0.000 0.928 103 K CB 0.078 32.428 32.500 -0.250 0.000 0.713 103 K HN 0.297 nan 8.250 nan 0.000 0.442 104 N N -0.590 117.914 118.700 -0.327 0.000 2.184 104 N HA 0.077 4.862 4.740 0.075 0.000 0.206 104 N C 0.787 176.240 175.510 -0.094 0.000 1.151 104 N CA 0.781 53.652 53.050 -0.298 0.000 0.878 104 N CB 1.411 39.522 38.487 -0.627 0.000 1.014 104 N HN 0.303 nan 8.380 nan 0.000 0.512 105 G N 1.146 109.926 108.800 -0.033 0.000 2.543 105 G HA2 -0.145 3.860 3.960 0.075 0.000 0.286 105 G HA3 -0.145 3.860 3.960 0.075 0.000 0.286 105 G C 0.369 175.390 174.900 0.201 0.000 1.153 105 G CA 0.315 45.458 45.100 0.071 0.000 0.968 105 G HN 0.884 nan 8.290 nan 0.000 0.544 106 G N -0.964 107.945 108.800 0.181 0.000 2.855 106 G HA2 0.076 4.081 3.960 0.075 0.000 0.352 106 G HA3 0.076 4.081 3.960 0.075 0.000 0.352 106 G C -0.033 174.967 174.900 0.167 0.000 1.415 106 G CA 0.678 45.894 45.100 0.195 0.000 0.871 106 G HN 1.385 nan 8.290 nan 0.000 0.543 107 K N 1.896 122.380 120.400 0.140 0.000 2.472 107 K HA 0.230 4.595 4.320 0.075 0.000 0.280 107 K C -1.806 174.911 176.600 0.195 0.000 1.028 107 K CA -0.416 55.963 56.287 0.153 0.000 1.045 107 K CB 0.619 33.207 32.500 0.146 0.000 0.902 107 K HN 0.393 nan 8.250 nan 0.000 0.478 108 P HA 0.006 nan 4.420 nan 0.000 0.275 108 P C -0.670 176.797 177.300 0.278 0.000 1.228 108 P CA -0.324 62.925 63.100 0.249 0.000 0.786 108 P CB 0.647 32.490 31.700 0.239 0.000 0.927 109 T N 1.896 116.639 114.554 0.315 0.000 2.779 109 T HA 0.395 4.790 4.350 0.075 0.000 0.296 109 T C 0.445 175.310 174.700 0.274 0.000 0.938 109 T CA 0.142 62.444 62.100 0.336 0.000 1.119 109 T CB 0.040 69.165 68.868 0.427 0.000 0.891 109 T HN 0.460 nan 8.240 nan 0.000 0.526 110 A N 3.365 126.327 122.820 0.237 0.000 2.312 110 A HA 0.740 5.105 4.320 0.075 0.000 0.326 110 A C 0.352 177.962 177.584 0.044 0.000 1.172 110 A CA -0.641 51.500 52.037 0.174 0.000 0.821 110 A CB 1.206 20.359 19.000 0.256 0.000 1.166 110 A HN 0.687 nan 8.150 nan 0.000 0.493 111 T N 0.232 114.774 114.554 -0.020 0.000 2.893 111 T HA 0.734 5.129 4.350 0.075 0.000 0.293 111 T C -0.270 174.355 174.700 -0.125 0.000 1.027 111 T CA 0.263 62.286 62.100 -0.129 0.000 0.988 111 T CB 1.360 70.218 68.868 -0.017 0.000 1.043 111 T HN 1.841 nan 8.240 nan 0.000 0.461 112 G N 1.473 110.187 108.800 -0.142 0.000 2.547 112 G HA2 0.614 4.619 3.960 0.075 0.000 0.291 112 G HA3 0.614 4.619 3.960 0.075 0.000 0.291 112 G C -1.067 173.981 174.900 0.247 0.000 1.471 112 G CA 0.011 45.141 45.100 0.048 0.000 0.798 112 G HN 0.882 nan 8.290 nan 0.000 0.504 113 S N -1.498 114.340 115.700 0.231 0.000 3.813 113 S HA 0.724 5.239 4.470 0.075 0.000 0.309 113 S C -1.446 173.340 174.600 0.311 0.000 1.136 113 S CA 0.033 58.429 58.200 0.327 0.000 1.190 113 S CB 0.402 63.679 63.200 0.128 0.000 1.582 113 S HN 1.453 nan 8.310 nan 0.000 0.647 114 H N -0.457 118.703 119.070 0.149 0.000 2.928 114 H HA 0.686 5.287 4.556 0.075 0.000 0.371 114 H C -0.196 175.127 175.328 -0.009 0.000 1.186 114 H CA -0.892 55.201 56.048 0.075 0.000 1.134 114 H CB 0.734 30.573 29.762 0.130 0.000 1.824 114 H HN 0.348 nan 8.280 nan 0.000 0.554 115 L N 0.156 121.391 121.223 0.021 0.000 2.556 115 L HA 0.092 4.477 4.340 0.075 0.000 0.226 115 L C 0.279 177.178 176.870 0.049 0.000 1.089 115 L CA -0.022 54.790 54.840 -0.048 0.000 0.864 115 L CB 0.070 42.047 42.059 -0.137 0.000 1.067 115 L HN 0.762 nan 8.230 nan 0.000 0.477 116 D N 0.432 120.919 120.400 0.145 0.000 2.313 116 D HA 0.161 4.846 4.640 0.075 0.000 0.247 116 D C 0.078 176.484 176.300 0.176 0.000 1.094 116 D CA 0.014 54.083 54.000 0.115 0.000 0.925 116 D CB 1.808 42.631 40.800 0.038 0.000 1.188 116 D HN -0.048 nan 8.370 nan 0.000 0.430 117 T N -1.651 112.955 114.554 0.088 0.000 2.858 117 T HA 0.287 4.682 4.350 0.075 0.000 0.285 117 T C 0.169 174.861 174.700 -0.012 0.000 1.052 117 T CA -0.933 61.209 62.100 0.071 0.000 1.009 117 T CB 1.789 70.695 68.868 0.064 0.000 1.241 117 T HN 0.337 nan 8.240 nan 0.000 0.542 118 Q N 0.961 120.714 119.800 -0.078 0.000 2.471 118 Q HA 0.249 4.634 4.340 0.075 0.000 0.223 118 Q C -1.493 174.455 176.000 -0.086 0.000 1.045 118 Q CA -1.971 53.735 55.803 -0.161 0.000 0.956 118 Q CB 0.650 29.181 28.738 -0.346 0.000 1.249 118 Q HN 0.523 nan 8.270 nan 0.000 0.549 119 P HA -0.093 nan 4.420 nan 0.000 0.221 119 P C -0.517 176.764 177.300 -0.032 0.000 1.150 119 P CA 1.258 64.326 63.100 -0.054 0.000 0.800 119 P CB 0.518 32.174 31.700 -0.073 0.000 0.787 120 E N -0.270 119.860 120.200 -0.117 0.000 2.279 120 E HA 0.607 5.002 4.350 0.075 0.000 0.252 120 E C -0.955 175.515 176.600 -0.217 0.000 0.894 120 E CA -0.612 55.635 56.400 -0.255 0.000 0.785 120 E CB 1.907 31.270 29.700 -0.563 0.000 1.237 120 E HN 0.008 nan 8.360 nan 0.000 0.418 121 A N 2.107 124.938 122.820 0.017 0.000 2.479 121 A HA 0.866 5.231 4.320 0.075 0.000 0.296 121 A C 0.039 177.731 177.584 0.179 0.000 1.121 121 A CA -0.491 51.589 52.037 0.072 0.000 0.743 121 A CB 1.586 20.620 19.000 0.057 0.000 1.323 121 A HN 0.546 nan 8.150 nan 0.000 0.415 122 G N -0.622 108.267 108.800 0.149 0.000 2.580 122 G HA2 0.464 4.469 3.960 0.075 0.000 0.278 122 G HA3 0.464 4.469 3.960 0.075 0.000 0.278 122 G C 0.189 175.087 174.900 -0.004 0.000 1.212 122 G CA -0.516 44.666 45.100 0.136 0.000 0.939 122 G HN 0.723 nan 8.290 nan 0.000 0.513 123 K N -0.612 119.654 120.400 -0.223 0.000 2.426 123 K HA 0.109 4.474 4.320 0.075 0.000 0.193 123 K C 0.771 177.011 176.600 -0.599 0.000 1.028 123 K CA 0.684 56.658 56.287 -0.522 0.000 1.047 123 K CB 0.247 32.204 32.500 -0.905 0.000 0.821 123 K HN 0.624 nan 8.250 nan 0.000 0.513 124 Y N 0.132 120.389 120.300 -0.071 0.000 2.581 124 Y HA 0.079 4.673 4.550 0.074 0.000 0.271 124 Y C 0.664 176.456 175.900 -0.179 0.000 1.100 124 Y CA -0.913 57.111 58.100 -0.125 0.000 1.281 124 Y CB 0.204 38.581 38.460 -0.138 0.000 1.237 124 Y HN -0.061 nan 8.280 nan 0.000 0.514 125 D N 0.862 121.283 120.400 0.035 0.000 2.472 125 D HA 0.146 4.831 4.640 0.075 0.000 0.248 125 D C 1.377 177.581 176.300 -0.160 0.000 1.174 125 D CA 1.881 55.874 54.000 -0.012 0.000 0.883 125 D CB 0.783 41.735 40.800 0.254 0.000 1.149 125 D HN 0.555 nan 8.370 nan 0.000 0.488 126 G N 4.192 112.732 108.800 -0.434 0.000 3.246 126 G HA2 -0.421 3.584 3.960 0.075 0.000 0.227 126 G HA3 -0.421 3.584 3.960 0.075 0.000 0.227 126 G C 1.582 176.208 174.900 -0.457 0.000 1.291 126 G CA 0.576 45.160 45.100 -0.860 0.000 0.900 126 G HN 0.590 nan 8.290 nan 0.000 0.538 127 I N 0.890 121.275 120.570 -0.308 0.000 2.264 127 I HA -0.167 4.048 4.170 0.075 0.000 0.248 127 I C 2.669 178.709 176.117 -0.127 0.000 1.111 127 I CA 1.647 62.836 61.300 -0.185 0.000 1.382 127 I CB -0.372 37.539 38.000 -0.148 0.000 1.060 127 I HN 0.388 nan 8.210 nan 0.000 0.418 128 L N 1.326 122.479 121.223 -0.118 0.000 1.990 128 L HA -0.157 4.228 4.340 0.075 0.000 0.213 128 L C 2.361 179.205 176.870 -0.042 0.000 1.072 128 L CA 2.451 57.257 54.840 -0.056 0.000 0.755 128 L CB -1.365 40.662 42.059 -0.053 0.000 0.889 128 L HN 0.212 nan 8.230 nan 0.000 0.432 129 G N -1.346 107.416 108.800 -0.064 0.000 2.422 129 G HA2 -0.168 3.837 3.960 0.075 0.000 0.218 129 G HA3 -0.168 3.837 3.960 0.075 0.000 0.218 129 G C 1.487 176.385 174.900 -0.002 0.000 1.146 129 G CA 1.031 46.129 45.100 -0.004 0.000 0.769 129 G HN 0.367 nan 8.290 nan 0.000 0.547 130 V N 0.760 120.646 119.914 -0.047 0.000 2.323 130 V HA -0.022 4.143 4.120 0.075 0.000 0.244 130 V C 2.839 178.962 176.094 0.049 0.000 1.041 130 V CA 1.166 63.432 62.300 -0.058 0.000 1.025 130 V CB -0.350 31.350 31.823 -0.206 0.000 0.656 130 V HN 0.312 nan 8.190 nan 0.000 0.451 131 L N -0.015 121.233 121.223 0.042 0.000 2.217 131 L HA -0.077 4.308 4.340 0.075 0.000 0.211 131 L C 2.676 179.565 176.870 0.032 0.000 1.107 131 L CA 1.222 56.117 54.840 0.092 0.000 0.783 131 L CB -0.730 41.363 42.059 0.058 0.000 0.919 131 L HN 0.372 nan 8.230 nan 0.000 0.442 132 A N 0.515 123.348 122.820 0.021 0.000 1.898 132 A HA -0.095 4.270 4.320 0.075 0.000 0.216 132 A C 2.413 180.055 177.584 0.095 0.000 1.181 132 A CA 1.573 53.643 52.037 0.054 0.000 0.620 132 A CB -1.145 17.935 19.000 0.133 0.000 0.819 132 A HN 0.412 nan 8.150 nan 0.000 0.442 133 G N -0.063 108.781 108.800 0.072 0.000 2.491 133 G HA2 -0.279 3.726 3.960 0.075 0.000 0.218 133 G HA3 -0.279 3.726 3.960 0.075 0.000 0.218 133 G C 1.563 176.483 174.900 0.034 0.000 1.180 133 G CA 1.029 46.162 45.100 0.054 0.000 0.774 133 G HN 0.420 nan 8.290 nan 0.000 0.562 134 L N 0.231 121.510 121.223 0.093 0.000 2.043 134 L HA -0.155 4.230 4.340 0.075 0.000 0.212 134 L C 2.785 179.613 176.870 -0.069 0.000 1.075 134 L CA 2.535 57.400 54.840 0.042 0.000 0.752 134 L CB -0.302 41.847 42.059 0.151 0.000 0.891 134 L HN 0.349 nan 8.230 nan 0.000 0.432 135 E N -0.810 119.331 120.200 -0.098 0.000 2.152 135 E HA -0.134 4.261 4.350 0.075 0.000 0.192 135 E C 2.028 178.564 176.600 -0.106 0.000 0.983 135 E CA 0.851 57.114 56.400 -0.228 0.000 0.818 135 E CB -0.011 29.317 29.700 -0.620 0.000 0.758 135 E HN 0.323 nan 8.360 nan 0.000 0.467 136 V N 0.857 120.781 119.914 0.016 0.000 2.287 136 V HA -0.300 3.865 4.120 0.075 0.000 0.248 136 V C 2.362 178.034 176.094 -0.703 0.000 1.053 136 V CA 1.872 64.017 62.300 -0.260 0.000 1.027 136 V CB -0.529 31.098 31.823 -0.328 0.000 0.646 136 V HN 0.349 nan 8.190 nan 0.000 0.447 137 L N -0.699 120.215 121.223 -0.514 0.000 2.046 137 L HA -0.185 4.200 4.340 0.075 0.000 0.208 137 L C 2.748 179.409 176.870 -0.349 0.000 1.077 137 L CA 1.698 56.195 54.840 -0.573 0.000 0.747 137 L CB -0.718 41.099 42.059 -0.402 0.000 0.896 137 L HN 0.250 nan 8.230 nan 0.000 0.432 138 R N -0.470 119.908 120.500 -0.204 0.000 2.096 138 R HA -0.113 4.272 4.340 0.075 0.000 0.235 138 R C 2.311 178.584 176.300 -0.044 0.000 1.127 138 R CA 1.803 57.848 56.100 -0.092 0.000 0.968 138 R CB -0.620 29.629 30.300 -0.084 0.000 0.861 138 R HN 0.343 nan 8.270 nan 0.000 0.440 139 T N 0.811 115.318 114.554 -0.078 0.000 2.746 139 T HA -0.093 4.302 4.350 0.075 0.000 0.267 139 T C 1.572 176.347 174.700 0.124 0.000 1.039 139 T CA 1.222 63.328 62.100 0.010 0.000 1.142 139 T CB -0.285 68.604 68.868 0.035 0.000 0.866 139 T HN 0.188 nan 8.240 nan 0.000 0.444 140 F N 1.311 121.255 119.950 -0.011 0.000 2.069 140 F HA -0.119 4.453 4.527 0.075 0.000 0.298 140 F C 2.748 178.629 175.800 0.135 0.000 1.113 140 F CA 0.865 58.904 58.000 0.066 0.000 1.214 140 F CB -0.159 38.817 39.000 -0.040 0.000 0.978 140 F HN 0.054 nan 8.300 nan 0.000 0.474 141 K N 0.507 121.085 120.400 0.296 0.000 2.026 141 K HA -0.201 4.163 4.320 0.075 0.000 0.208 141 K C 1.471 178.174 176.600 0.171 0.000 1.048 141 K CA 1.923 58.362 56.287 0.255 0.000 0.929 141 K CB -0.191 32.435 32.500 0.210 0.000 0.713 141 K HN 0.100 nan 8.250 nan 0.000 0.439 142 D N 0.407 120.885 120.400 0.129 0.000 2.178 142 D HA -0.115 4.570 4.640 0.075 0.000 0.201 142 D C 1.243 177.609 176.300 0.110 0.000 0.980 142 D CA 0.911 54.969 54.000 0.097 0.000 0.842 142 D CB -0.126 40.715 40.800 0.069 0.000 0.948 142 D HN 0.230 nan 8.370 nan 0.000 0.472 143 N N 0.615 119.407 118.700 0.152 0.000 2.280 143 N HA -0.016 4.769 4.740 0.075 0.000 0.192 143 N C -0.301 175.312 175.510 0.171 0.000 1.109 143 N CA 0.029 53.173 53.050 0.156 0.000 0.855 143 N CB 0.328 38.921 38.487 0.176 0.000 0.974 143 N HN 0.079 nan 8.380 nan 0.000 0.482 144 N N 0.520 119.323 118.700 0.171 0.000 2.721 144 N HA -0.270 4.515 4.740 0.075 0.000 0.249 144 N C -0.826 174.771 175.510 0.146 0.000 1.072 144 N CA 0.656 53.790 53.050 0.139 0.000 0.710 144 N CB -1.824 36.711 38.487 0.081 0.000 0.993 144 N HN 0.476 nan 8.380 nan 0.000 0.547 145 Y N 0.408 120.755 120.300 0.078 0.000 2.341 145 Y HA 0.401 4.996 4.550 0.075 0.000 0.340 145 Y C 0.014 175.860 175.900 -0.089 0.000 0.997 145 Y CA -0.619 57.476 58.100 -0.008 0.000 1.149 145 Y CB 0.933 39.397 38.460 0.007 0.000 1.171 145 Y HN -0.066 nan 8.280 nan 0.000 0.494 146 V N 9.495 129.113 119.914 -0.494 0.000 2.370 146 V HA 0.331 4.496 4.120 0.075 0.000 0.279 146 V C -2.006 173.725 176.094 -0.605 0.000 1.029 146 V CA -1.970 60.109 62.300 -0.367 0.000 0.870 146 V CB 0.915 32.586 31.823 -0.254 0.000 0.984 146 V HN 0.711 nan 8.190 nan 0.000 0.451 147 P HA 0.168 nan 4.420 nan 0.000 0.272 147 P C 0.401 177.588 177.300 -0.189 0.000 1.230 147 P CA -0.238 62.715 63.100 -0.244 0.000 0.788 147 P CB 0.972 32.616 31.700 -0.094 0.000 0.949 148 N N -0.029 118.595 118.700 -0.127 0.000 2.244 148 N HA -0.096 4.689 4.740 0.075 0.000 0.183 148 N C 0.154 175.381 175.510 -0.472 0.000 1.016 148 N CA 1.445 54.340 53.050 -0.259 0.000 0.866 148 N CB -0.123 38.267 38.487 -0.161 0.000 0.980 148 N HN 0.514 nan 8.380 nan 0.000 0.430 149 Y N 0.554 120.857 120.300 0.004 0.000 2.602 149 Y HA 0.243 4.838 4.550 0.075 0.000 0.342 149 Y C -0.110 175.846 175.900 0.094 0.000 1.029 149 Y CA -1.326 56.799 58.100 0.041 0.000 1.080 149 Y CB 0.781 39.275 38.460 0.056 0.000 1.284 149 Y HN -0.205 nan 8.280 nan 0.000 0.485 150 D N 0.961 121.517 120.400 0.260 0.000 2.506 150 D HA 0.202 4.887 4.640 0.075 0.000 0.234 150 D C -0.762 175.716 176.300 0.297 0.000 1.143 150 D CA 0.619 54.761 54.000 0.237 0.000 0.871 150 D CB 0.731 41.650 40.800 0.199 0.000 1.190 150 D HN 0.130 nan 8.370 nan 0.000 0.459 151 V N 1.870 121.986 119.914 0.336 0.000 2.604 151 V HA 0.461 4.626 4.120 0.075 0.000 0.305 151 V C 0.136 176.413 176.094 0.304 0.000 1.043 151 V CA -0.801 61.705 62.300 0.342 0.000 0.888 151 V CB 1.769 33.846 31.823 0.422 0.000 0.995 151 V HN 0.907 nan 8.190 nan 0.000 0.429 152 C N 3.414 122.863 119.300 0.249 0.000 2.712 152 C HA 0.909 5.414 4.460 0.075 0.000 0.308 152 C C -0.588 174.493 174.990 0.152 0.000 1.201 152 C CA -0.712 58.437 59.018 0.217 0.000 1.554 152 C CB 0.978 28.867 27.740 0.248 0.000 2.117 152 C HN 0.593 nan 8.230 nan 0.000 0.480 153 V N 3.484 123.478 119.914 0.133 0.000 2.394 153 V HA 0.574 4.739 4.120 0.075 0.000 0.282 153 V C 0.025 176.116 176.094 -0.005 0.000 1.031 153 V CA -0.234 62.124 62.300 0.097 0.000 0.881 153 V CB 1.338 33.285 31.823 0.207 0.000 0.982 153 V HN 0.851 nan 8.190 nan 0.000 0.451 154 V N 5.438 125.230 119.914 -0.203 0.000 2.435 154 V HA 0.458 4.623 4.120 0.075 0.000 0.290 154 V C -0.142 175.584 176.094 -0.613 0.000 1.030 154 V CA -0.666 61.249 62.300 -0.643 0.000 0.881 154 V CB 1.917 33.094 31.823 -1.078 0.000 0.983 154 V HN 0.588 nan 8.190 nan 0.000 0.445 155 V N 3.937 123.448 119.914 -0.672 0.000 2.311 155 V HA 0.345 4.510 4.120 0.075 0.000 0.275 155 V C -0.657 175.174 176.094 -0.438 0.000 1.022 155 V CA -0.640 61.373 62.300 -0.478 0.000 0.830 155 V CB 0.772 32.316 31.823 -0.466 0.000 1.012 155 V HN 0.888 nan 8.190 nan 0.000 0.452 156 W N 3.885 125.132 121.300 -0.089 0.000 2.272 156 W HA 0.469 5.174 4.660 0.074 0.000 0.318 156 W C 0.163 176.726 176.519 0.073 0.000 1.255 156 W CA -0.667 56.667 57.345 -0.018 0.000 1.200 156 W CB 0.636 30.099 29.460 0.005 0.000 1.170 156 W HN 0.537 nan 8.180 nan 0.000 0.549 157 F N 4.594 124.684 119.950 0.234 0.000 2.495 157 F HA 0.070 4.643 4.527 0.076 0.000 0.365 157 F C 1.017 176.908 175.800 0.152 0.000 1.090 157 F CA -0.488 57.602 58.000 0.149 0.000 1.235 157 F CB 0.240 39.318 39.000 0.131 0.000 1.119 157 F HN 0.547 nan 8.300 nan 0.000 0.562 158 N N 3.662 121.859 118.700 -0.839 0.000 2.686 158 N HA -0.253 4.532 4.740 0.075 0.000 0.261 158 N C 0.429 175.763 175.510 -0.292 0.000 1.001 158 N CA 0.725 53.350 53.050 -0.708 0.000 0.764 158 N CB -0.860 36.986 38.487 -1.069 0.000 0.898 158 N HN 0.831 nan 8.380 nan 0.000 0.544 159 A N 0.746 123.428 122.820 -0.230 0.000 1.969 159 A HA -0.111 4.254 4.320 0.075 0.000 0.218 159 A C 1.914 179.350 177.584 -0.246 0.000 1.169 159 A CA 1.365 53.251 52.037 -0.251 0.000 0.635 159 A CB -0.123 18.619 19.000 -0.430 0.000 0.810 159 A HN 0.575 nan 8.150 nan 0.000 0.445 160 E N -1.069 118.988 120.200 -0.240 0.000 2.107 160 E HA 0.017 4.411 4.350 0.075 0.000 0.191 160 E C 1.402 178.053 176.600 0.085 0.000 0.982 160 E CA 0.833 57.176 56.400 -0.095 0.000 0.809 160 E CB -0.382 29.263 29.700 -0.093 0.000 0.756 160 E HN 0.794 nan 8.360 nan 0.000 0.459 161 G N 0.801 109.662 108.800 0.102 0.000 2.176 161 G HA2 -0.309 3.696 3.960 0.075 0.000 0.252 161 G HA3 -0.309 3.696 3.960 0.075 0.000 0.252 161 G C 0.871 175.898 174.900 0.212 0.000 1.024 161 G CA 0.805 46.075 45.100 0.283 0.000 0.755 161 G HN 0.485 nan 8.290 nan 0.000 0.507 162 A N -0.302 122.552 122.820 0.057 0.000 1.881 162 A HA 0.431 4.795 4.320 0.075 0.000 0.210 162 A C 2.101 179.632 177.584 -0.087 0.000 1.239 162 A CA 1.725 53.736 52.037 -0.043 0.000 0.629 162 A CB -0.200 18.745 19.000 -0.092 0.000 0.906 162 A HN 0.457 nan 8.150 nan 0.000 0.460 163 R N -1.841 118.573 120.500 -0.143 0.000 2.115 163 R HA 0.061 4.445 4.340 0.075 0.000 0.226 163 R C -0.844 175.109 176.300 -0.579 0.000 1.100 163 R CA 0.673 56.548 56.100 -0.375 0.000 0.980 163 R CB -0.053 29.968 30.300 -0.466 0.000 0.875 163 R HN 0.405 nan 8.270 nan 0.000 0.445 164 F N -0.455 119.529 119.950 0.056 0.000 2.477 164 F HA 0.434 5.009 4.527 0.080 0.000 0.335 164 F C 0.090 175.966 175.800 0.126 0.000 1.130 164 F CA -1.174 56.884 58.000 0.096 0.000 0.948 164 F CB 1.935 41.009 39.000 0.123 0.000 1.154 164 F HN -0.109 nan 8.300 nan 0.000 0.439 165 A N 3.725 126.721 122.820 0.292 0.000 3.051 165 A HA 0.463 4.828 4.320 0.075 0.000 0.257 165 A C 0.177 178.032 177.584 0.451 0.000 1.785 165 A CA 0.055 52.280 52.037 0.314 0.000 1.420 165 A CB -0.734 18.384 19.000 0.196 0.000 1.063 165 A HN 0.619 nan 8.150 nan 0.000 0.630 166 R N 0.549 121.301 120.500 0.420 0.000 2.659 166 R HA 0.274 4.659 4.340 0.075 0.000 0.290 166 R C -0.351 176.004 176.300 0.092 0.000 1.253 166 R CA 0.311 56.545 56.100 0.225 0.000 1.010 166 R CB 0.305 30.698 30.300 0.155 0.000 1.236 166 R HN 0.408 nan 8.270 nan 0.000 0.413 167 S N 1.753 117.362 115.700 -0.151 0.000 2.593 167 S HA 0.215 4.730 4.470 0.075 0.000 0.269 167 S C 0.379 174.909 174.600 -0.116 0.000 1.334 167 S CA 0.256 58.379 58.200 -0.129 0.000 1.015 167 S CB 0.662 63.715 63.200 -0.244 0.000 0.912 167 S HN 0.993 nan 8.310 nan 0.000 0.541 168 C N 1.572 120.816 119.300 -0.093 0.000 4.167 168 C HA -0.136 4.369 4.460 0.075 0.000 0.302 168 C C 1.745 176.716 174.990 -0.032 0.000 1.384 168 C CA 0.536 59.502 59.018 -0.086 0.000 2.041 168 C CB -3.468 24.202 27.740 -0.116 0.000 1.303 168 C HN 1.054 nan 8.230 nan 0.000 0.718 169 T N 0.711 115.270 114.554 0.007 0.000 2.674 169 T HA -0.055 4.340 4.350 0.075 0.000 0.265 169 T C 2.063 176.883 174.700 0.200 0.000 1.039 169 T CA 2.090 64.248 62.100 0.097 0.000 1.150 169 T CB -0.228 68.712 68.868 0.119 0.000 0.864 169 T HN 0.876 nan 8.240 nan 0.000 0.427 170 G N 1.555 110.540 108.800 0.307 0.000 2.446 170 G HA2 -0.236 3.769 3.960 0.075 0.000 0.217 170 G HA3 -0.236 3.769 3.960 0.075 0.000 0.217 170 G C 1.945 177.086 174.900 0.402 0.000 1.168 170 G CA 1.490 46.858 45.100 0.448 0.000 0.771 170 G HN 0.627 nan 8.290 nan 0.000 0.551 171 S N 0.255 116.043 115.700 0.147 0.000 2.402 171 S HA -0.028 4.486 4.470 0.075 0.000 0.229 171 S C 2.388 177.002 174.600 0.023 0.000 1.021 171 S CA 1.586 59.626 58.200 -0.268 0.000 0.974 171 S CB -0.277 62.329 63.200 -0.990 0.000 0.800 171 S HN 0.201 nan 8.310 nan 0.000 0.484 172 S N 1.252 116.980 115.700 0.047 0.000 2.402 172 S HA 0.022 4.537 4.470 0.075 0.000 0.229 172 S C 1.897 176.595 174.600 0.163 0.000 1.021 172 S CA 1.055 59.303 58.200 0.079 0.000 0.974 172 S CB -0.454 62.758 63.200 0.020 0.000 0.800 172 S HN 0.442 nan 8.310 nan 0.000 0.484 173 V N 0.086 120.121 119.914 0.201 0.000 2.307 173 V HA -0.162 4.003 4.120 0.075 0.000 0.245 173 V C 1.834 178.121 176.094 0.321 0.000 1.045 173 V CA 1.665 64.082 62.300 0.195 0.000 1.024 173 V CB -0.702 31.212 31.823 0.152 0.000 0.651 173 V HN 0.718 nan 8.190 nan 0.000 0.449 174 W N 0.703 122.156 121.300 0.255 0.000 2.342 174 W HA -0.251 4.453 4.660 0.074 0.000 0.297 174 W C 2.738 179.487 176.519 0.383 0.000 1.213 174 W CA 1.914 59.473 57.345 0.356 0.000 1.251 174 W CB -0.178 29.594 29.460 0.519 0.000 1.136 174 W HN 0.161 nan 8.180 nan 0.000 0.526 175 S N -1.237 114.731 115.700 0.447 0.000 2.561 175 S HA -0.090 4.425 4.470 0.075 0.000 0.225 175 S C 0.466 175.238 174.600 0.288 0.000 0.977 175 S CA 1.050 59.395 58.200 0.242 0.000 0.926 175 S CB -0.673 62.708 63.200 0.302 0.000 0.769 175 S HN 0.556 nan 8.310 nan 0.000 0.533 176 H N -0.761 118.382 119.070 0.122 0.000 3.080 176 H HA -0.181 4.419 4.556 0.075 0.000 0.254 176 H C 0.487 175.857 175.328 0.071 0.000 1.179 176 H CA 0.730 56.834 56.048 0.094 0.000 1.144 176 H CB -1.529 28.309 29.762 0.127 0.000 1.261 176 H HN 0.458 nan 8.280 nan 0.000 0.333 177 D N 0.561 121.062 120.400 0.168 0.000 2.323 177 D HA 0.074 4.759 4.640 0.075 0.000 0.209 177 D C 0.392 176.717 176.300 0.041 0.000 0.973 177 D CA 0.443 54.487 54.000 0.073 0.000 0.874 177 D CB 0.427 41.244 40.800 0.029 0.000 0.930 177 D HN 0.213 nan 8.370 nan 0.000 0.521 178 L N 0.546 121.800 121.223 0.051 0.000 2.464 178 L HA 0.399 4.784 4.340 0.075 0.000 0.266 178 L C -0.663 176.206 176.870 -0.002 0.000 0.965 178 L CA -0.804 54.050 54.840 0.024 0.000 0.833 178 L CB 1.635 43.714 42.059 0.033 0.000 1.296 178 L HN -0.010 nan 8.230 nan 0.000 0.405 179 S N 3.653 119.338 115.700 -0.025 0.000 2.576 179 S HA 0.199 4.714 4.470 0.075 0.000 0.276 179 S C 1.101 175.646 174.600 -0.092 0.000 1.339 179 S CA -0.224 57.935 58.200 -0.068 0.000 1.039 179 S CB 0.840 64.007 63.200 -0.055 0.000 0.902 179 S HN 0.807 nan 8.310 nan 0.000 0.516 180 L N 1.785 122.916 121.223 -0.154 0.000 2.046 180 L HA -0.014 4.371 4.340 0.075 0.000 0.208 180 L C 2.234 178.909 176.870 -0.325 0.000 1.077 180 L CA 2.008 56.670 54.840 -0.296 0.000 0.747 180 L CB -1.124 40.734 42.059 -0.336 0.000 0.896 180 L HN 0.852 nan 8.230 nan 0.000 0.432 181 E N -0.316 119.806 120.200 -0.129 0.000 2.077 181 E HA -0.239 4.156 4.350 0.075 0.000 0.193 181 E C 2.138 178.766 176.600 0.046 0.000 0.989 181 E CA 1.434 57.840 56.400 0.011 0.000 0.800 181 E CB -0.216 29.502 29.700 0.030 0.000 0.746 181 E HN 0.647 nan 8.360 nan 0.000 0.452 182 E N 0.206 120.414 120.200 0.012 0.000 2.072 182 E HA -0.184 4.211 4.350 0.075 0.000 0.191 182 E C 1.999 178.634 176.600 0.059 0.000 0.985 182 E CA 0.954 57.378 56.400 0.040 0.000 0.801 182 E CB -0.101 29.616 29.700 0.029 0.000 0.750 182 E HN 0.249 nan 8.360 nan 0.000 0.452 183 A N 0.495 123.328 122.820 0.022 0.000 1.883 183 A HA -0.211 4.154 4.320 0.075 0.000 0.217 183 A C 1.981 179.632 177.584 0.113 0.000 1.186 183 A CA 1.516 53.580 52.037 0.044 0.000 0.624 183 A CB -1.002 17.997 19.000 -0.002 0.000 0.822 183 A HN 0.419 nan 8.150 nan 0.000 0.444 184 Y N 0.074 120.401 120.300 0.046 0.000 2.256 184 Y HA -0.088 4.506 4.550 0.073 0.000 0.288 184 Y C 2.655 178.588 175.900 0.054 0.000 1.155 184 Y CA 0.568 58.706 58.100 0.063 0.000 1.203 184 Y CB -1.082 37.444 38.460 0.110 0.000 0.980 184 Y HN 0.325 nan 8.280 nan 0.000 0.530 185 G N -0.839 108.088 108.800 0.212 0.000 2.985 185 G HA2 0.071 4.076 3.960 0.075 0.000 0.209 185 G HA3 0.071 4.076 3.960 0.075 0.000 0.209 185 G C 0.541 175.525 174.900 0.140 0.000 1.165 185 G CA -0.291 44.895 45.100 0.144 0.000 0.776 185 G HN 0.136 nan 8.290 nan 0.000 0.541 186 L N 1.763 123.068 121.223 0.136 0.000 2.499 186 L HA 0.178 4.562 4.340 0.075 0.000 0.273 186 L C 0.293 177.342 176.870 0.299 0.000 1.195 186 L CA 0.034 54.986 54.840 0.187 0.000 0.882 186 L CB 0.675 42.832 42.059 0.164 0.000 1.133 186 L HN 0.063 nan 8.230 nan 0.000 0.483 187 M N 2.328 122.140 119.600 0.353 0.000 2.404 187 M HA 0.260 4.785 4.480 0.075 0.000 0.338 187 M C 0.253 176.782 176.300 0.381 0.000 1.150 187 M CA -0.539 54.977 55.300 0.360 0.000 1.016 187 M CB 1.660 34.380 32.600 0.200 0.000 1.672 187 M HN 0.645 nan 8.290 nan 0.000 0.448 188 S N 1.632 117.486 115.700 0.257 0.000 2.573 188 S HA 0.487 5.002 4.470 0.075 0.000 0.277 188 S C -0.095 174.444 174.600 -0.102 0.000 1.346 188 S CA -0.726 57.363 58.200 -0.186 0.000 1.034 188 S CB 0.711 63.760 63.200 -0.253 0.000 0.879 188 S HN 0.520 nan 8.310 nan 0.000 0.528 189 V N 2.280 122.083 119.914 -0.186 0.000 2.628 189 V HA 0.689 4.854 4.120 0.075 0.000 0.306 189 V C 1.101 177.132 176.094 -0.105 0.000 1.045 189 V CA 0.329 62.568 62.300 -0.102 0.000 0.905 189 V CB 0.931 32.702 31.823 -0.085 0.000 0.997 189 V HN 1.572 nan 8.190 nan 0.000 0.436 190 G N 3.820 112.577 108.800 -0.071 0.000 2.198 190 G HA2 -0.206 3.798 3.960 0.075 0.000 0.260 190 G HA3 -0.206 3.798 3.960 0.075 0.000 0.260 190 G C -0.080 174.784 174.900 -0.060 0.000 1.025 190 G CA 0.527 45.587 45.100 -0.066 0.000 0.769 190 G HN 0.690 nan 8.290 nan 0.000 0.507 191 E N -1.152 119.016 120.200 -0.054 0.000 2.238 191 E HA 0.397 4.792 4.350 0.075 0.000 0.267 191 E C 0.666 177.249 176.600 -0.027 0.000 0.887 191 E CA -0.557 55.819 56.400 -0.040 0.000 0.769 191 E CB 1.483 31.159 29.700 -0.041 0.000 1.187 191 E HN 0.067 nan 8.360 nan 0.000 0.416 192 D N 2.286 122.673 120.400 -0.022 0.000 2.104 192 D HA -0.141 4.544 4.640 0.075 0.000 0.194 192 D C -0.208 176.088 176.300 -0.007 0.000 0.994 192 D CA 1.523 55.511 54.000 -0.019 0.000 0.830 192 D CB 0.347 41.138 40.800 -0.015 0.000 0.959 192 D HN 0.076 nan 8.370 nan 0.000 0.452 193 K N 0.352 120.754 120.400 0.004 0.000 2.414 193 K HA 0.344 4.709 4.320 0.075 0.000 0.251 193 K C -2.517 174.100 176.600 0.029 0.000 1.037 193 K CA -1.769 54.529 56.287 0.018 0.000 0.980 193 K CB 2.058 34.572 32.500 0.023 0.000 1.280 193 K HN 0.076 nan 8.250 nan 0.000 0.451 194 P HA -0.048 nan 4.420 nan 0.000 0.269 194 P C -0.983 176.372 177.300 0.092 0.000 1.209 194 P CA -0.166 62.966 63.100 0.054 0.000 0.776 194 P CB 0.608 32.343 31.700 0.059 0.000 0.876 195 E N 0.083 120.367 120.200 0.140 0.000 2.343 195 E HA 0.560 4.955 4.350 0.075 0.000 0.270 195 E C -0.841 175.950 176.600 0.319 0.000 0.895 195 E CA -1.029 55.485 56.400 0.190 0.000 0.767 195 E CB 1.423 31.225 29.700 0.169 0.000 1.248 195 E HN 0.328 nan 8.360 nan 0.000 0.440 196 S N 0.947 116.804 115.700 0.261 0.000 2.614 196 S HA 0.119 4.633 4.470 0.075 0.000 0.265 196 S C 1.178 175.901 174.600 0.205 0.000 1.303 196 S CA -0.531 57.822 58.200 0.254 0.000 1.000 196 S CB 1.331 64.635 63.200 0.172 0.000 0.935 196 S HN 0.455 nan 8.310 nan 0.000 0.551 197 V N 1.252 121.137 119.914 -0.048 0.000 2.287 197 V HA -0.171 3.994 4.120 0.075 0.000 0.248 197 V C 2.007 178.080 176.094 -0.035 0.000 1.053 197 V CA 2.344 64.493 62.300 -0.251 0.000 1.027 197 V CB -1.414 30.230 31.823 -0.299 0.000 0.646 197 V HN 0.931 nan 8.190 nan 0.000 0.447 198 Y N 1.327 121.571 120.300 -0.093 0.000 2.081 198 Y HA -0.311 4.283 4.550 0.074 0.000 0.280 198 Y C 2.484 178.287 175.900 -0.161 0.000 1.163 198 Y CA 2.340 60.266 58.100 -0.290 0.000 1.135 198 Y CB -0.332 37.856 38.460 -0.454 0.000 0.970 198 Y HN 0.313 nan 8.280 nan 0.000 0.498 199 D N -0.783 119.694 120.400 0.127 0.000 2.144 199 D HA -0.154 4.531 4.640 0.075 0.000 0.199 199 D C 2.380 178.698 176.300 0.031 0.000 0.984 199 D CA 1.510 55.566 54.000 0.094 0.000 0.834 199 D CB -0.306 40.584 40.800 0.151 0.000 0.955 199 D HN 0.334 nan 8.370 nan 0.000 0.465 200 S N 0.429 116.183 115.700 0.090 0.000 2.353 200 S HA -0.115 4.400 4.470 0.075 0.000 0.222 200 S C 2.209 176.837 174.600 0.047 0.000 1.035 200 S CA 0.719 59.002 58.200 0.138 0.000 1.025 200 S CB -0.305 63.083 63.200 0.313 0.000 0.902 200 S HN 0.245 nan 8.310 nan 0.000 0.440 201 L N 1.008 122.188 121.223 -0.072 0.000 2.093 201 L HA -0.081 4.304 4.340 0.075 0.000 0.208 201 L C 2.693 179.479 176.870 -0.140 0.000 1.085 201 L CA 0.969 55.737 54.840 -0.121 0.000 0.755 201 L CB -0.419 41.480 42.059 -0.267 0.000 0.904 201 L HN 0.160 nan 8.230 nan 0.000 0.435 202 K N 0.467 120.697 120.400 -0.284 0.000 2.032 202 K HA -0.161 4.204 4.320 0.075 0.000 0.209 202 K C 1.870 178.412 176.600 -0.097 0.000 1.048 202 K CA 1.448 57.577 56.287 -0.263 0.000 0.927 202 K CB -0.344 31.953 32.500 -0.340 0.000 0.712 202 K HN 0.303 nan 8.250 nan 0.000 0.441 203 N N 1.115 119.792 118.700 -0.038 0.000 2.166 203 N HA -0.143 4.641 4.740 0.075 0.000 0.186 203 N C 1.825 177.360 175.510 0.042 0.000 1.019 203 N CA 1.431 54.490 53.050 0.015 0.000 0.856 203 N CB -0.202 38.312 38.487 0.044 0.000 0.993 203 N HN 0.468 nan 8.380 nan 0.000 0.426 204 I N -3.970 116.649 120.570 0.081 0.000 3.728 204 I HA 0.351 4.566 4.170 0.075 0.000 0.307 204 I C 0.860 177.062 176.117 0.142 0.000 1.276 204 I CA 0.270 61.665 61.300 0.159 0.000 1.285 204 I CB -0.171 37.974 38.000 0.242 0.000 1.038 204 I HN -0.006 nan 8.210 nan 0.000 0.445 205 G N 1.365 110.170 108.800 0.008 0.000 2.204 205 G HA2 -0.305 3.700 3.960 0.075 0.000 0.244 205 G HA3 -0.305 3.700 3.960 0.075 0.000 0.244 205 G C -0.161 174.513 174.900 -0.376 0.000 1.062 205 G CA 0.151 45.151 45.100 -0.166 0.000 0.798 205 G HN 0.578 nan 8.290 nan 0.000 0.496 206 Y N -0.610 119.653 120.300 -0.061 0.000 2.716 206 Y HA 0.450 5.045 4.550 0.075 0.000 0.260 206 Y C 1.332 177.183 175.900 -0.082 0.000 1.141 206 Y CA -0.679 57.391 58.100 -0.050 0.000 1.168 206 Y CB 0.594 39.036 38.460 -0.029 0.000 1.189 206 Y HN 0.335 nan 8.280 nan 0.000 0.549 207 I N 1.283 121.823 120.570 -0.049 0.000 2.281 207 I HA 0.244 4.458 4.170 0.075 0.000 0.293 207 I C 1.066 177.181 176.117 -0.003 0.000 1.085 207 I CA -0.166 61.111 61.300 -0.039 0.000 1.257 207 I CB 0.165 38.074 38.000 -0.151 0.000 1.430 207 I HN 0.243 nan 8.210 nan 0.000 0.489 208 G N 3.755 112.588 108.800 0.056 0.000 2.557 208 G HA2 0.142 4.146 3.960 0.075 0.000 0.292 208 G HA3 0.142 4.146 3.960 0.075 0.000 0.292 208 G C 0.277 175.217 174.900 0.067 0.000 1.237 208 G CA -0.332 44.803 45.100 0.058 0.000 0.978 208 G HN 0.539 nan 8.290 nan 0.000 0.498 209 D N -0.749 119.685 120.400 0.057 0.000 2.346 209 D HA 0.065 4.749 4.640 0.075 0.000 0.206 209 D C 1.119 177.454 176.300 0.058 0.000 1.001 209 D CA 0.592 54.623 54.000 0.051 0.000 0.871 209 D CB 0.066 40.885 40.800 0.033 0.000 0.943 209 D HN 0.218 nan 8.370 nan 0.000 0.518 210 T N 3.213 117.810 114.554 0.072 0.000 2.888 210 T HA 0.183 4.577 4.350 0.075 0.000 0.301 210 T C -2.445 172.302 174.700 0.079 0.000 1.001 210 T CA -1.055 61.084 62.100 0.064 0.000 1.147 210 T CB 1.320 70.230 68.868 0.069 0.000 0.931 210 T HN -0.095 nan 8.240 nan 0.000 0.541 211 P HA 0.186 nan 4.420 nan 0.000 0.265 211 P C -0.777 176.588 177.300 0.109 0.000 1.193 211 P CA -0.273 62.860 63.100 0.055 0.000 0.765 211 P CB 0.356 32.063 31.700 0.011 0.000 0.823 212 A N 2.318 125.218 122.820 0.133 0.000 3.056 212 A HA 0.438 4.803 4.320 0.075 0.000 0.274 212 A C 0.280 177.985 177.584 0.200 0.000 1.661 212 A CA 0.326 52.513 52.037 0.251 0.000 1.363 212 A CB -0.905 18.225 19.000 0.215 0.000 1.139 212 A HN 0.389 nan 8.150 nan 0.000 0.598 213 S N 0.096 115.861 115.700 0.109 0.000 2.566 213 S HA 0.399 4.914 4.470 0.075 0.000 0.273 213 S C 0.425 174.685 174.600 -0.566 0.000 1.157 213 S CA -0.481 57.650 58.200 -0.114 0.000 0.938 213 S CB 0.502 63.696 63.200 -0.010 0.000 1.087 213 S HN 0.896 nan 8.310 nan 0.000 0.474 214 Y N 3.799 123.360 120.300 -1.231 0.000 2.403 214 Y HA 0.209 4.803 4.550 0.075 0.000 0.291 214 Y C 1.528 177.057 175.900 -0.620 0.000 1.143 214 Y CA 1.259 58.482 58.100 -1.462 0.000 1.257 214 Y CB -0.286 36.961 38.460 -2.021 0.000 0.984 214 Y HN 0.582 nan 8.280 nan 0.000 0.550 215 K N 0.345 120.061 120.400 -1.140 0.000 2.228 215 K HA -0.049 4.316 4.320 0.075 0.000 0.202 215 K C 1.427 177.827 176.600 -0.334 0.000 1.051 215 K CA 1.506 57.343 56.287 -0.750 0.000 0.960 215 K CB 0.024 32.069 32.500 -0.758 0.000 0.743 215 K HN 0.546 nan 8.250 nan 0.000 0.458 216 E N -0.115 119.933 120.200 -0.253 0.000 2.332 216 E HA -0.003 4.392 4.350 0.075 0.000 0.202 216 E C 0.085 176.646 176.600 -0.064 0.000 0.877 216 E CA 0.006 56.332 56.400 -0.123 0.000 0.979 216 E CB 0.393 30.037 29.700 -0.092 0.000 0.969 216 E HN 0.004 nan 8.360 nan 0.000 0.495 217 N N 2.021 120.698 118.700 -0.038 0.000 2.816 217 N HA 0.059 4.844 4.740 0.075 0.000 0.236 217 N C -1.401 174.203 175.510 0.157 0.000 1.076 217 N CA -0.026 53.024 53.050 -0.001 0.000 0.902 217 N CB 0.415 38.851 38.487 -0.086 0.000 1.149 217 N HN -0.040 nan 8.380 nan 0.000 0.506 218 E N 2.175 122.451 120.200 0.127 0.000 2.277 218 E HA 0.405 4.800 4.350 0.075 0.000 0.274 218 E C 0.059 176.835 176.600 0.293 0.000 1.022 218 E CA -0.675 55.865 56.400 0.233 0.000 0.853 218 E CB 1.697 31.476 29.700 0.131 0.000 1.086 218 E HN 0.588 nan 8.360 nan 0.000 0.397 219 I N -1.775 119.048 120.570 0.421 0.000 2.846 219 I HA 0.402 4.617 4.170 0.075 0.000 0.307 219 I C 0.045 176.345 176.117 0.305 0.000 1.053 219 I CA -0.735 60.779 61.300 0.358 0.000 1.050 219 I CB 2.015 40.260 38.000 0.408 0.000 1.239 219 I HN 0.327 nan 8.210 nan 0.000 0.439 220 D N 2.050 122.608 120.400 0.263 0.000 2.271 220 D HA 0.438 5.123 4.640 0.075 0.000 0.206 220 D C 0.243 176.659 176.300 0.194 0.000 0.967 220 D CA 0.961 55.106 54.000 0.241 0.000 0.867 220 D CB 0.597 41.563 40.800 0.277 0.000 0.960 220 D HN 0.855 nan 8.370 nan 0.000 0.509 221 A N -1.126 121.773 122.820 0.131 0.000 2.567 221 A HA 0.424 4.789 4.320 0.075 0.000 0.291 221 A C -1.774 175.812 177.584 0.004 0.000 1.048 221 A CA -0.702 51.284 52.037 -0.086 0.000 0.661 221 A CB 0.894 19.559 19.000 -0.559 0.000 1.288 221 A HN 0.197 nan 8.150 nan 0.000 0.424 222 H N 0.597 119.506 119.070 -0.268 0.000 2.924 222 H HA 0.609 5.209 4.556 0.075 0.000 0.333 222 H C -2.039 173.066 175.328 -0.372 0.000 0.979 222 H CA -0.257 55.704 56.048 -0.145 0.000 1.326 222 H CB 0.766 30.509 29.762 -0.031 0.000 1.600 222 H HN 0.455 nan 8.280 nan 0.000 0.520 223 F N 2.687 122.434 119.950 -0.338 0.000 2.458 223 F HA 0.278 4.849 4.527 0.075 0.000 0.336 223 F C 0.375 175.994 175.800 -0.302 0.000 1.114 223 F CA -0.612 57.227 58.000 -0.269 0.000 0.987 223 F CB 1.864 40.748 39.000 -0.193 0.000 1.130 223 F HN 0.489 nan 8.300 nan 0.000 0.458 224 E N 3.815 123.991 120.200 -0.040 0.000 2.244 224 E HA 0.407 4.802 4.350 0.075 0.000 0.260 224 E C -1.832 174.789 176.600 0.035 0.000 0.884 224 E CA -0.997 55.407 56.400 0.008 0.000 0.777 224 E CB 1.575 31.335 29.700 0.100 0.000 1.197 224 E HN 0.608 nan 8.360 nan 0.000 0.416 225 L N 5.304 126.566 121.223 0.066 0.000 2.331 225 L HA 0.392 4.777 4.340 0.075 0.000 0.278 225 L C -1.109 175.851 176.870 0.151 0.000 1.106 225 L CA 0.144 55.039 54.840 0.091 0.000 0.824 225 L CB 0.827 42.926 42.059 0.066 0.000 1.142 225 L HN 0.635 nan 8.230 nan 0.000 0.443 226 H N 4.407 123.547 119.070 0.118 0.000 3.012 226 H HA 0.413 5.013 4.556 0.074 0.000 0.367 226 H C -0.817 174.561 175.328 0.084 0.000 1.211 226 H CA -0.628 55.494 56.048 0.124 0.000 1.139 226 H CB 1.931 31.772 29.762 0.131 0.000 1.838 226 H HN 0.738 nan 8.280 nan 0.000 0.550 227 I N -0.265 120.263 120.570 -0.070 0.000 2.779 227 I HA 0.120 4.335 4.170 0.075 0.000 0.285 227 I C 1.506 177.454 176.117 -0.282 0.000 1.134 227 I CA -0.101 61.131 61.300 -0.113 0.000 1.398 227 I CB 0.847 38.760 38.000 -0.145 0.000 1.404 227 I HN 0.671 nan 8.210 nan 0.000 0.587 228 E N 2.985 122.848 120.200 -0.562 0.000 2.077 228 E HA -0.254 4.141 4.350 0.075 0.000 0.193 228 E C 0.660 176.897 176.600 -0.605 0.000 0.989 228 E CA 1.825 57.603 56.400 -1.038 0.000 0.800 228 E CB 0.025 29.400 29.700 -0.542 0.000 0.746 228 E HN 0.892 nan 8.360 nan 0.000 0.452 229 Q N -1.816 117.809 119.800 -0.291 0.000 2.362 229 Q HA -0.183 4.202 4.340 0.075 0.000 0.220 229 Q C -0.051 175.845 176.000 -0.174 0.000 0.713 229 Q CA 0.528 56.228 55.803 -0.172 0.000 1.345 229 Q CB -1.658 27.005 28.738 -0.126 0.000 1.570 229 Q HN 0.385 nan 8.270 nan 0.000 0.701 230 G N -0.621 108.062 108.800 -0.196 0.000 2.733 230 G HA2 0.584 4.588 3.960 0.075 0.000 0.288 230 G HA3 0.584 4.588 3.960 0.075 0.000 0.288 230 G C -2.745 172.074 174.900 -0.136 0.000 1.373 230 G CA -0.815 44.191 45.100 -0.156 0.000 0.895 230 G HN -0.123 nan 8.290 nan 0.000 0.479 231 P HA 0.158 nan 4.420 nan 0.000 0.255 231 P C 1.536 178.786 177.300 -0.084 0.000 1.248 231 P CA -0.017 63.031 63.100 -0.087 0.000 0.807 231 P CB 0.495 32.152 31.700 -0.071 0.000 1.150 232 I N -0.132 120.378 120.570 -0.100 0.000 2.179 232 I HA -0.225 3.990 4.170 0.075 0.000 0.242 232 I C 2.495 178.572 176.117 -0.067 0.000 1.088 232 I CA 1.390 62.636 61.300 -0.090 0.000 1.357 232 I CB -0.652 37.276 38.000 -0.119 0.000 1.051 232 I HN -0.147 nan 8.210 nan 0.000 0.409 233 L N 0.174 121.357 121.223 -0.066 0.000 2.093 233 L HA -0.197 4.187 4.340 0.075 0.000 0.208 233 L C 2.609 179.447 176.870 -0.053 0.000 1.085 233 L CA 1.325 56.133 54.840 -0.054 0.000 0.755 233 L CB -0.610 41.418 42.059 -0.052 0.000 0.904 233 L HN 0.327 nan 8.230 nan 0.000 0.435 234 E N 0.437 120.602 120.200 -0.058 0.000 2.051 234 E HA -0.248 4.147 4.350 0.075 0.000 0.192 234 E C 1.612 178.190 176.600 -0.035 0.000 0.991 234 E CA 1.498 57.871 56.400 -0.045 0.000 0.799 234 E CB 0.126 29.800 29.700 -0.044 0.000 0.748 234 E HN 0.392 nan 8.360 nan 0.000 0.449 235 D N 0.563 120.939 120.400 -0.039 0.000 2.144 235 D HA -0.136 4.549 4.640 0.075 0.000 0.199 235 D C 1.174 177.459 176.300 -0.025 0.000 0.984 235 D CA 1.058 55.039 54.000 -0.032 0.000 0.834 235 D CB -0.051 40.727 40.800 -0.036 0.000 0.955 235 D HN 0.339 nan 8.370 nan 0.000 0.465 236 E N -0.105 120.079 120.200 -0.027 0.000 2.479 236 E HA 0.085 4.480 4.350 0.075 0.000 0.193 236 E C -0.509 176.083 176.600 -0.013 0.000 1.049 236 E CA -0.182 56.207 56.400 -0.018 0.000 0.870 236 E CB -0.178 29.510 29.700 -0.019 0.000 0.944 236 E HN 0.322 nan 8.360 nan 0.000 0.492 237 N N 2.055 120.745 118.700 -0.017 0.000 2.738 237 N HA -0.150 4.635 4.740 0.075 0.000 0.249 237 N C -0.956 174.544 175.510 -0.016 0.000 1.047 237 N CA 0.341 53.383 53.050 -0.013 0.000 0.707 237 N CB -0.377 38.109 38.487 -0.002 0.000 0.937 237 N HN 0.010 nan 8.380 nan 0.000 0.545 238 K N 0.096 120.476 120.400 -0.033 0.000 2.156 238 K HA 0.587 4.952 4.320 0.075 0.000 0.254 238 K C 0.782 177.328 176.600 -0.090 0.000 0.950 238 K CA -0.243 56.013 56.287 -0.051 0.000 0.849 238 K CB 1.775 34.245 32.500 -0.049 0.000 1.100 238 K HN 0.136 nan 8.250 nan 0.000 0.434 239 A N 2.402 125.132 122.820 -0.149 0.000 2.044 239 A HA 0.204 4.569 4.320 0.075 0.000 0.213 239 A C 0.529 177.924 177.584 -0.316 0.000 1.169 239 A CA 0.726 52.621 52.037 -0.237 0.000 0.724 239 A CB 0.332 19.139 19.000 -0.322 0.000 0.840 239 A HN 0.505 nan 8.150 nan 0.000 0.463 240 I N -0.563 119.814 120.570 -0.320 0.000 2.569 240 I HA 0.442 4.657 4.170 0.075 0.000 0.290 240 I C -0.123 175.897 176.117 -0.162 0.000 1.088 240 I CA -0.344 60.781 61.300 -0.292 0.000 1.047 240 I CB 1.266 38.982 38.000 -0.472 0.000 1.237 240 I HN 0.090 nan 8.210 nan 0.000 0.421 241 G N 6.293 115.056 108.800 -0.061 0.000 2.368 241 G HA2 0.668 4.673 3.960 0.075 0.000 0.320 241 G HA3 0.668 4.673 3.960 0.075 0.000 0.320 241 G C -0.488 174.358 174.900 -0.090 0.000 1.158 241 G CA -0.410 44.679 45.100 -0.019 0.000 0.912 241 G HN 0.484 nan 8.290 nan 0.000 0.456 242 I N 2.994 123.503 120.570 -0.101 0.000 2.308 242 I HA 0.080 4.295 4.170 0.075 0.000 0.293 242 I C 0.050 176.115 176.117 -0.087 0.000 1.078 242 I CA -0.478 60.764 61.300 -0.096 0.000 1.292 242 I CB 1.209 39.171 38.000 -0.064 0.000 1.423 242 I HN 0.015 nan 8.210 nan 0.000 0.493 243 V N 5.744 125.560 119.914 -0.164 0.000 2.455 243 V HA 0.075 4.239 4.120 0.075 0.000 0.273 243 V C 1.297 177.477 176.094 0.143 0.000 1.045 243 V CA 0.025 62.237 62.300 -0.147 0.000 0.976 243 V CB 0.949 32.519 31.823 -0.422 0.000 0.993 243 V HN 0.892 nan 8.190 nan 0.000 0.475 244 T N 0.569 115.229 114.554 0.176 0.000 3.001 244 T HA 0.516 4.911 4.350 0.075 0.000 0.251 244 T C 0.669 175.416 174.700 0.078 0.000 1.040 244 T CA 0.440 62.656 62.100 0.193 0.000 0.985 244 T CB 0.620 69.559 68.868 0.119 0.000 1.011 244 T HN 1.086 nan 8.240 nan 0.000 0.509 245 G N 0.033 108.802 108.800 -0.051 0.000 2.430 245 G HA2 0.512 4.517 3.960 0.075 0.000 0.300 245 G HA3 0.512 4.517 3.960 0.075 0.000 0.300 245 G C -2.268 172.483 174.900 -0.248 0.000 1.330 245 G CA -0.440 44.400 45.100 -0.434 0.000 0.813 245 G HN 0.330 nan 8.290 nan 0.000 0.487 246 V N 0.772 120.524 119.914 -0.271 0.000 2.808 246 V HA 0.494 4.659 4.120 0.075 0.000 0.308 246 V C 0.204 176.270 176.094 -0.046 0.000 1.099 246 V CA -0.844 61.441 62.300 -0.025 0.000 0.920 246 V CB 1.558 33.364 31.823 -0.028 0.000 1.014 246 V HN 1.152 nan 8.190 nan 0.000 0.425 247 Q N 3.645 123.482 119.800 0.060 0.000 2.443 247 Q HA 0.691 5.075 4.340 0.075 0.000 0.232 247 Q C 0.083 176.116 176.000 0.055 0.000 1.026 247 Q CA -0.222 55.549 55.803 -0.053 0.000 0.924 247 Q CB 1.065 29.782 28.738 -0.036 0.000 1.256 247 Q HN 0.916 nan 8.270 nan 0.000 0.519 248 A N 1.565 124.396 122.820 0.018 0.000 2.340 248 A HA 0.535 4.900 4.320 0.075 0.000 0.268 248 A C -1.009 176.693 177.584 0.198 0.000 1.100 248 A CA -0.397 51.655 52.037 0.026 0.000 0.803 248 A CB -0.049 18.936 19.000 -0.025 0.000 1.043 248 A HN 0.744 nan 8.150 nan 0.000 0.488 249 Y N -0.852 119.454 120.300 0.009 0.000 2.625 249 Y HA 0.735 5.329 4.550 0.074 0.000 0.338 249 Y C -0.908 175.031 175.900 0.065 0.000 1.123 249 Y CA -1.346 56.803 58.100 0.081 0.000 1.046 249 Y CB 1.382 39.906 38.460 0.106 0.000 1.299 249 Y HN 0.656 nan 8.280 nan 0.000 0.464 250 N N 0.667 119.594 118.700 0.377 0.000 2.336 250 N HA 0.461 5.245 4.740 0.075 0.000 0.290 250 N C -2.419 173.458 175.510 0.613 0.000 1.058 250 N CA -0.405 52.830 53.050 0.309 0.000 0.865 250 N CB 1.355 39.985 38.487 0.240 0.000 1.581 250 N HN 0.620 nan 8.380 nan 0.000 0.480 251 W N 2.254 123.680 121.300 0.211 0.000 2.529 251 W HA 0.531 5.248 4.660 0.094 0.000 0.321 251 W C -0.338 176.273 176.519 0.153 0.000 1.047 251 W CA -0.528 56.929 57.345 0.187 0.000 1.216 251 W CB 1.258 30.815 29.460 0.162 0.000 1.357 251 W HN 0.441 nan 8.180 nan 0.000 0.489 252 Q N 1.511 121.513 119.800 0.337 0.000 2.484 252 Q HA 0.526 4.911 4.340 0.075 0.000 0.285 252 Q C -1.064 175.003 176.000 0.112 0.000 1.097 252 Q CA -1.302 54.635 55.803 0.222 0.000 0.802 252 Q CB 3.637 32.517 28.738 0.238 0.000 1.444 252 Q HN 0.302 nan 8.270 nan 0.000 0.429 253 K N 1.088 121.524 120.400 0.060 0.000 2.413 253 K HA 0.529 4.894 4.320 0.075 0.000 0.257 253 K C -1.559 174.980 176.600 -0.101 0.000 0.946 253 K CA -0.450 55.812 56.287 -0.041 0.000 0.823 253 K CB 1.527 34.026 32.500 -0.002 0.000 1.109 253 K HN 0.371 nan 8.250 nan 0.000 0.427 254 V N 3.287 122.999 119.914 -0.337 0.000 2.483 254 V HA 0.371 4.536 4.120 0.075 0.000 0.295 254 V C -0.477 175.420 176.094 -0.328 0.000 1.035 254 V CA -0.480 61.604 62.300 -0.360 0.000 0.896 254 V CB 1.969 33.391 31.823 -0.667 0.000 0.986 254 V HN 0.854 nan 8.190 nan 0.000 0.447 255 T N 4.348 118.825 114.554 -0.129 0.000 2.786 255 T HA 0.513 4.908 4.350 0.075 0.000 0.283 255 T C -0.442 174.134 174.700 -0.206 0.000 0.992 255 T CA -0.341 61.661 62.100 -0.163 0.000 0.954 255 T CB 1.423 70.203 68.868 -0.147 0.000 0.934 255 T HN 0.325 nan 8.240 nan 0.000 0.440 256 V N 4.983 124.786 119.914 -0.184 0.000 2.394 256 V HA 0.332 4.497 4.120 0.075 0.000 0.282 256 V C -0.152 175.792 176.094 -0.250 0.000 1.031 256 V CA -0.856 61.380 62.300 -0.106 0.000 0.881 256 V CB 0.824 32.665 31.823 0.030 0.000 0.982 256 V HN 0.825 nan 8.190 nan 0.000 0.451 257 H N 3.705 122.836 119.070 0.101 0.000 2.541 257 H HA 0.581 5.187 4.556 0.084 0.000 0.316 257 H C 0.413 175.781 175.328 0.066 0.000 1.043 257 H CA 0.129 56.220 56.048 0.073 0.000 1.232 257 H CB 1.942 31.740 29.762 0.060 0.000 1.406 257 H HN 0.816 nan 8.280 nan 0.000 0.469 258 G N 1.578 110.466 108.800 0.147 0.000 3.175 258 G HA2 0.467 4.472 3.960 0.075 0.000 0.153 258 G HA3 0.467 4.472 3.960 0.075 0.000 0.153 258 G C -0.842 174.113 174.900 0.091 0.000 1.216 258 G CA -0.405 44.758 45.100 0.105 0.000 0.943 258 G HN 0.387 nan 8.290 nan 0.000 0.611 259 V N 0.513 120.465 119.914 0.064 0.000 2.569 259 V HA 0.603 4.768 4.120 0.075 0.000 0.301 259 V C 0.603 176.718 176.094 0.036 0.000 1.044 259 V CA -0.509 61.821 62.300 0.050 0.000 0.874 259 V CB 1.178 33.026 31.823 0.040 0.000 1.002 259 V HN 0.970 nan 8.190 nan 0.000 0.424 260 G N 3.231 112.051 108.800 0.034 0.000 2.365 260 G HA2 0.602 4.607 3.960 0.075 0.000 0.249 260 G HA3 0.602 4.607 3.960 0.075 0.000 0.249 260 G C -0.071 174.837 174.900 0.012 0.000 1.288 260 G CA 0.748 45.859 45.100 0.019 0.000 0.887 260 G HN 1.333 nan 8.290 nan 0.000 0.524 261 A N 2.199 125.019 122.820 0.000 0.000 2.599 261 A HA 0.601 4.966 4.320 0.075 0.000 0.290 261 A C -0.773 176.817 177.584 0.010 0.000 1.101 261 A CA -0.783 51.262 52.037 0.013 0.000 0.674 261 A CB 0.907 19.915 19.000 0.013 0.000 1.277 261 A HN 0.816 nan 8.150 nan 0.000 0.419 262 H N 1.102 120.142 119.070 -0.049 0.000 2.848 262 H HA 0.384 4.987 4.556 0.078 0.000 0.317 262 H C 1.353 176.629 175.328 -0.087 0.000 1.046 262 H CA 0.803 56.817 56.048 -0.058 0.000 1.470 262 H CB 1.550 31.282 29.762 -0.051 0.000 1.483 262 H HN 0.752 nan 8.280 nan 0.000 0.548 263 A N 3.806 126.658 122.820 0.054 0.000 2.067 263 A HA -0.067 4.298 4.320 0.075 0.000 0.219 263 A C 2.215 179.821 177.584 0.037 0.000 1.158 263 A CA 1.321 53.359 52.037 0.001 0.000 0.661 263 A CB -0.255 18.709 19.000 -0.059 0.000 0.801 263 A HN 0.768 nan 8.150 nan 0.000 0.452 264 G N -1.588 107.351 108.800 0.232 0.000 2.796 264 G HA2 0.157 4.162 3.960 0.075 0.000 0.210 264 G HA3 0.157 4.162 3.960 0.075 0.000 0.210 264 G C 1.270 176.115 174.900 -0.092 0.000 1.146 264 G CA 1.405 46.531 45.100 0.043 0.000 0.779 264 G HN 0.676 nan 8.290 nan 0.000 0.535 265 T N -3.039 111.434 114.554 -0.134 0.000 3.004 265 T HA 0.182 4.577 4.350 0.075 0.000 0.266 265 T C 0.628 175.250 174.700 -0.131 0.000 0.986 265 T CA 0.033 62.021 62.100 -0.187 0.000 0.902 265 T CB 0.491 69.173 68.868 -0.311 0.000 1.118 265 T HN -0.067 nan 8.240 nan 0.000 0.522 266 T N 5.697 120.181 114.554 -0.116 0.000 2.727 266 T HA 0.455 4.850 4.350 0.075 0.000 0.298 266 T C -2.590 171.983 174.700 -0.211 0.000 0.942 266 T CA -1.114 60.913 62.100 -0.121 0.000 0.997 266 T CB 1.171 69.987 68.868 -0.087 0.000 0.917 266 T HN 0.243 nan 8.240 nan 0.000 0.487 267 P HA 0.108 nan 4.420 nan 0.000 0.274 267 P C 0.278 177.488 177.300 -0.149 0.000 1.231 267 P CA -0.585 62.415 63.100 -0.166 0.000 0.790 267 P CB 0.969 32.647 31.700 -0.038 0.000 0.951 268 W N 1.866 123.170 121.300 0.008 0.000 2.304 268 W HA -0.236 4.466 4.660 0.070 0.000 0.315 268 W C 2.655 179.180 176.519 0.010 0.000 1.233 268 W CA 1.622 58.972 57.345 0.008 0.000 1.261 268 W CB -0.896 28.567 29.460 0.005 0.000 1.150 268 W HN 0.443 nan 8.180 nan 0.000 0.494 269 R N 0.457 121.091 120.500 0.224 0.000 2.249 269 R HA -0.101 4.284 4.340 0.075 0.000 0.230 269 R C 1.347 177.701 176.300 0.089 0.000 1.121 269 R CA 1.508 57.689 56.100 0.135 0.000 0.997 269 R CB -0.830 29.529 30.300 0.097 0.000 0.867 269 R HN 0.313 nan 8.270 nan 0.000 0.465 270 L N 0.123 121.384 121.223 0.064 0.000 2.766 270 L HA 0.290 4.675 4.340 0.075 0.000 0.242 270 L C 0.415 177.305 176.870 0.034 0.000 1.136 270 L CA -0.437 54.425 54.840 0.038 0.000 0.933 270 L CB 0.317 42.385 42.059 0.015 0.000 1.241 270 L HN 0.029 nan 8.230 nan 0.000 0.522 271 R N 1.391 121.917 120.500 0.043 0.000 2.543 271 R HA 0.176 4.561 4.340 0.075 0.000 0.277 271 R C -0.178 176.161 176.300 0.064 0.000 1.074 271 R CA 0.266 56.387 56.100 0.036 0.000 1.076 271 R CB 0.562 30.880 30.300 0.029 0.000 0.993 271 R HN -0.019 nan 8.270 nan 0.000 0.459 272 K N 2.187 122.617 120.400 0.051 0.000 2.679 272 K HA 0.082 4.447 4.320 0.075 0.000 0.188 272 K C -1.130 175.503 176.600 0.056 0.000 1.055 272 K CA -0.399 55.925 56.287 0.061 0.000 1.006 272 K CB 0.867 33.404 32.500 0.061 0.000 1.317 272 K HN 0.418 nan 8.250 nan 0.000 0.584 273 D N 1.506 121.942 120.400 0.060 0.000 2.347 273 D HA 0.173 4.857 4.640 0.075 0.000 0.235 273 D C 0.798 177.123 176.300 0.042 0.000 1.149 273 D CA -0.142 53.887 54.000 0.047 0.000 0.850 273 D CB 1.533 42.370 40.800 0.060 0.000 1.061 273 D HN 0.514 nan 8.370 nan 0.000 0.487 274 A N 4.072 126.913 122.820 0.035 0.000 2.014 274 A HA -0.125 4.239 4.320 0.075 0.000 0.218 274 A C 1.797 179.385 177.584 0.006 0.000 1.163 274 A CA 0.583 52.637 52.037 0.028 0.000 0.652 274 A CB -0.152 18.868 19.000 0.032 0.000 0.808 274 A HN 0.560 nan 8.150 nan 0.000 0.449 275 L N -1.058 120.165 121.223 -0.001 0.000 2.162 275 L HA 0.083 4.468 4.340 0.075 0.000 0.205 275 L C 2.099 178.942 176.870 -0.044 0.000 1.086 275 L CA 1.388 56.211 54.840 -0.028 0.000 0.778 275 L CB -0.584 41.462 42.059 -0.021 0.000 0.928 275 L HN 0.313 nan 8.230 nan 0.000 0.446 276 L N -0.759 120.459 121.223 -0.009 0.000 2.042 276 L HA -0.215 4.170 4.340 0.075 0.000 0.210 276 L C 2.464 179.316 176.870 -0.031 0.000 1.076 276 L CA 2.205 57.044 54.840 -0.001 0.000 0.749 276 L CB -0.638 41.454 42.059 0.055 0.000 0.893 276 L HN 0.420 nan 8.230 nan 0.000 0.432 277 M N -1.087 118.499 119.600 -0.024 0.000 2.086 277 M HA -0.183 4.342 4.480 0.075 0.000 0.261 277 M C 2.321 178.550 176.300 -0.120 0.000 1.067 277 M CA 2.079 57.353 55.300 -0.044 0.000 1.116 277 M CB -0.550 32.044 32.600 -0.011 0.000 1.348 277 M HN 0.269 nan 8.290 nan 0.000 0.407 278 S N -0.191 115.418 115.700 -0.151 0.000 2.368 278 S HA -0.116 4.399 4.470 0.075 0.000 0.225 278 S C 1.929 176.264 174.600 -0.443 0.000 1.030 278 S CA 1.466 59.458 58.200 -0.348 0.000 0.999 278 S CB -0.479 62.519 63.200 -0.337 0.000 0.844 278 S HN 0.602 nan 8.310 nan 0.000 0.459 279 S N 1.712 117.255 115.700 -0.262 0.000 2.359 279 S HA -0.126 4.389 4.470 0.075 0.000 0.224 279 S C 1.825 176.333 174.600 -0.155 0.000 1.035 279 S CA 1.209 59.290 58.200 -0.198 0.000 1.018 279 S CB -0.243 62.888 63.200 -0.115 0.000 0.876 279 S HN 0.501 nan 8.310 nan 0.000 0.448 280 K N 0.683 121.012 120.400 -0.119 0.000 2.097 280 K HA 0.035 4.400 4.320 0.075 0.000 0.206 280 K C 2.196 178.757 176.600 -0.065 0.000 1.049 280 K CA 1.185 57.429 56.287 -0.071 0.000 0.933 280 K CB -0.250 32.224 32.500 -0.043 0.000 0.717 280 K HN 0.339 nan 8.250 nan 0.000 0.442 281 M N 0.424 119.939 119.600 -0.142 0.000 2.132 281 M HA -0.147 4.378 4.480 0.075 0.000 0.263 281 M C 2.153 178.427 176.300 -0.044 0.000 1.065 281 M CA 1.552 56.771 55.300 -0.136 0.000 1.122 281 M CB -0.289 32.012 32.600 -0.498 0.000 1.365 281 M HN 0.094 nan 8.290 nan 0.000 0.411 282 I N -0.528 119.929 120.570 -0.188 0.000 2.179 282 I HA -0.270 3.944 4.170 0.075 0.000 0.242 282 I C 2.263 178.386 176.117 0.010 0.000 1.088 282 I CA 1.129 62.394 61.300 -0.058 0.000 1.357 282 I CB -0.351 37.562 38.000 -0.146 0.000 1.051 282 I HN 0.068 nan 8.210 nan 0.000 0.409 283 V N 0.901 120.805 119.914 -0.017 0.000 2.343 283 V HA -0.293 3.872 4.120 0.075 0.000 0.247 283 V C 2.683 178.780 176.094 0.005 0.000 1.051 283 V CA 1.971 64.274 62.300 0.006 0.000 1.036 283 V CB -1.104 30.715 31.823 -0.008 0.000 0.654 283 V HN 0.499 nan 8.190 nan 0.000 0.451 284 A N 0.128 122.959 122.820 0.018 0.000 1.877 284 A HA -0.125 4.240 4.320 0.075 0.000 0.216 284 A C 2.447 180.028 177.584 -0.005 0.000 1.186 284 A CA 2.164 54.223 52.037 0.037 0.000 0.620 284 A CB -0.868 18.195 19.000 0.105 0.000 0.822 284 A HN 0.572 nan 8.150 nan 0.000 0.443 285 A N -0.922 121.857 122.820 -0.068 0.000 1.908 285 A HA -0.129 4.235 4.320 0.075 0.000 0.218 285 A C 2.480 179.856 177.584 -0.347 0.000 1.181 285 A CA 2.225 54.070 52.037 -0.321 0.000 0.627 285 A CB -1.027 17.428 19.000 -0.909 0.000 0.818 285 A HN 0.531 nan 8.150 nan 0.000 0.445 286 S N -0.582 114.983 115.700 -0.226 0.000 2.359 286 S HA -0.209 4.305 4.470 0.075 0.000 0.224 286 S C 1.923 176.583 174.600 0.100 0.000 1.035 286 S CA 1.797 60.066 58.200 0.115 0.000 1.018 286 S CB -0.352 62.962 63.200 0.190 0.000 0.876 286 S HN 0.681 nan 8.310 nan 0.000 0.448 287 E N 0.190 120.420 120.200 0.051 0.000 2.106 287 E HA -0.069 4.326 4.350 0.075 0.000 0.192 287 E C 2.045 178.679 176.600 0.056 0.000 0.984 287 E CA 1.223 57.650 56.400 0.046 0.000 0.806 287 E CB -0.208 29.505 29.700 0.022 0.000 0.750 287 E HN 0.548 nan 8.360 nan 0.000 0.458 288 I N 1.255 121.865 120.570 0.066 0.000 2.179 288 I HA -0.280 3.935 4.170 0.075 0.000 0.242 288 I C 2.558 178.809 176.117 0.222 0.000 1.088 288 I CA 1.035 62.401 61.300 0.109 0.000 1.357 288 I CB -0.286 37.752 38.000 0.063 0.000 1.051 288 I HN 0.080 nan 8.210 nan 0.000 0.409 289 A N -0.032 122.954 122.820 0.277 0.000 1.877 289 A HA -0.265 4.100 4.320 0.075 0.000 0.216 289 A C 2.281 180.020 177.584 0.258 0.000 1.186 289 A CA 1.589 53.838 52.037 0.353 0.000 0.620 289 A CB -0.669 18.600 19.000 0.448 0.000 0.822 289 A HN 0.454 nan 8.150 nan 0.000 0.443 290 Q N -1.085 118.822 119.800 0.178 0.000 2.096 290 Q HA -0.229 4.156 4.340 0.075 0.000 0.204 290 Q C 2.369 178.414 176.000 0.076 0.000 0.982 290 Q CA 1.700 57.575 55.803 0.119 0.000 0.850 290 Q CB -0.211 28.577 28.738 0.083 0.000 0.901 290 Q HN 0.736 nan 8.270 nan 0.000 0.422 291 R N -0.057 120.456 120.500 0.021 0.000 2.105 291 R HA -0.161 4.224 4.340 0.075 0.000 0.239 291 R C 1.248 177.442 176.300 -0.178 0.000 1.135 291 R CA 1.407 57.438 56.100 -0.114 0.000 0.967 291 R CB -0.017 30.157 30.300 -0.210 0.000 0.861 291 R HN 0.355 nan 8.270 nan 0.000 0.442 292 H N 0.334 119.455 119.070 0.085 0.000 2.529 292 H HA 0.155 4.755 4.556 0.074 0.000 0.277 292 H C -0.010 175.445 175.328 0.212 0.000 1.004 292 H CA 0.131 56.238 56.048 0.098 0.000 1.167 292 H CB 0.362 30.150 29.762 0.043 0.000 1.445 292 H HN 0.308 nan 8.280 nan 0.000 0.554 293 N N 0.451 119.303 118.700 0.252 0.000 2.741 293 N HA -0.132 4.653 4.740 0.075 0.000 0.250 293 N C 0.752 176.400 175.510 0.230 0.000 1.115 293 N CA 0.994 54.173 53.050 0.215 0.000 0.724 293 N CB -1.241 37.357 38.487 0.185 0.000 1.090 293 N HN 0.525 nan 8.380 nan 0.000 0.558 294 G N -0.704 108.305 108.800 0.348 0.000 2.671 294 G HA2 0.807 4.812 3.960 0.075 0.000 0.275 294 G HA3 0.807 4.812 3.960 0.075 0.000 0.275 294 G C -0.203 174.854 174.900 0.261 0.000 1.368 294 G CA -0.637 44.665 45.100 0.338 0.000 1.044 294 G HN 0.099 nan 8.290 nan 0.000 0.543 295 L N -0.732 120.658 121.223 0.279 0.000 2.370 295 L HA 0.645 5.029 4.340 0.075 0.000 0.266 295 L C -1.407 175.633 176.870 0.284 0.000 1.002 295 L CA -0.755 54.221 54.840 0.226 0.000 0.818 295 L CB 2.505 44.644 42.059 0.133 0.000 1.325 295 L HN 0.501 nan 8.230 nan 0.000 0.418 296 F N 0.657 120.609 119.950 0.003 0.000 2.569 296 F HA 0.712 5.280 4.527 0.069 0.000 0.312 296 F C -1.003 174.694 175.800 -0.171 0.000 1.109 296 F CA -0.101 57.766 58.000 -0.222 0.000 0.919 296 F CB 2.261 41.061 39.000 -0.334 0.000 1.211 296 F HN 0.332 nan 8.300 nan 0.000 0.446 297 T N 4.780 118.566 114.554 -1.280 0.000 2.971 297 T HA 0.312 4.707 4.350 0.075 0.000 0.304 297 T C -1.668 172.307 174.700 -1.210 0.000 1.038 297 T CA -0.544 60.938 62.100 -1.029 0.000 1.007 297 T CB 1.211 69.789 68.868 -0.483 0.000 1.055 297 T HN 0.781 nan 8.240 nan 0.000 0.451 298 C N 2.880 121.696 119.300 -0.807 0.000 2.251 298 C HA 0.738 5.243 4.460 0.075 0.000 0.323 298 C C 1.563 176.409 174.990 -0.239 0.000 1.241 298 C CA -0.083 58.716 59.018 -0.365 0.000 1.601 298 C CB -1.093 26.603 27.740 -0.074 0.000 2.251 298 C HN 1.143 nan 8.230 nan 0.000 0.488 299 G N 4.793 113.457 108.800 -0.227 0.000 2.939 299 G HA2 0.293 4.298 3.960 0.075 0.000 0.216 299 G HA3 0.293 4.298 3.960 0.075 0.000 0.216 299 G C 0.211 175.036 174.900 -0.125 0.000 1.125 299 G CA 0.191 45.181 45.100 -0.183 0.000 0.766 299 G HN 0.668 nan 8.290 nan 0.000 0.541 300 I N 0.672 121.187 120.570 -0.091 0.000 2.499 300 I HA 0.556 4.770 4.170 0.075 0.000 0.288 300 I C -1.474 174.662 176.117 0.032 0.000 1.048 300 I CA -0.789 60.484 61.300 -0.045 0.000 1.062 300 I CB 2.644 40.604 38.000 -0.068 0.000 1.238 300 I HN -0.080 nan 8.210 nan 0.000 0.426 301 I N 5.637 126.227 120.570 0.034 0.000 2.692 301 I HA 0.427 4.642 4.170 0.075 0.000 0.293 301 I C -1.973 174.179 176.117 0.059 0.000 1.200 301 I CA -0.223 61.123 61.300 0.077 0.000 1.036 301 I CB 2.222 40.247 38.000 0.041 0.000 1.258 301 I HN 0.494 nan 8.210 nan 0.000 0.421 302 D N 6.974 127.420 120.400 0.077 0.000 2.936 302 D HA 0.507 5.192 4.640 0.075 0.000 0.238 302 D C -1.109 175.246 176.300 0.090 0.000 1.248 302 D CA -0.288 53.755 54.000 0.072 0.000 0.903 302 D CB 2.413 43.233 40.800 0.034 0.000 1.544 302 D HN 0.564 nan 8.370 nan 0.000 0.543 303 A N 2.438 125.337 122.820 0.131 0.000 2.324 303 A HA 0.650 5.015 4.320 0.075 0.000 0.330 303 A C -0.255 177.423 177.584 0.157 0.000 1.165 303 A CA -0.562 51.548 52.037 0.123 0.000 0.813 303 A CB 1.154 20.213 19.000 0.098 0.000 1.197 303 A HN 0.397 nan 8.150 nan 0.000 0.484 304 K N 2.362 122.825 120.400 0.105 0.000 2.318 304 K HA 0.504 4.869 4.320 0.075 0.000 0.249 304 K C -2.323 174.324 176.600 0.078 0.000 0.942 304 K CA -1.758 54.590 56.287 0.102 0.000 0.808 304 K CB 2.273 34.817 32.500 0.074 0.000 1.189 304 K HN 0.370 nan 8.250 nan 0.000 0.428 305 P HA -0.018 nan 4.420 nan 0.000 0.255 305 P C -0.978 176.428 177.300 0.176 0.000 1.248 305 P CA -0.035 63.122 63.100 0.094 0.000 0.807 305 P CB -0.038 31.696 31.700 0.056 0.000 1.150 306 Y N -0.579 119.714 120.300 -0.012 0.000 2.965 306 Y HA -0.142 4.400 4.550 -0.013 0.000 0.095 306 Y C -0.938 174.949 175.900 -0.022 0.000 2.131 306 Y CA 0.474 58.566 58.100 -0.015 0.000 1.038 306 Y CB -1.777 36.678 38.460 -0.009 0.000 1.689 306 Y HN 0.111 nan 8.280 nan 0.000 0.323 307 S N 2.356 117.968 115.700 -0.146 0.000 2.535 307 S HA 0.551 5.066 4.470 0.075 0.000 0.272 307 S C 0.307 174.802 174.600 -0.175 0.000 1.149 307 S CA -0.325 57.791 58.200 -0.139 0.000 0.888 307 S CB 1.421 64.579 63.200 -0.071 0.000 1.110 307 S HN 0.489 nan 8.310 nan 0.000 0.463 308 V N 3.313 123.131 119.914 -0.161 0.000 2.324 308 V HA -0.157 4.008 4.120 0.075 0.000 0.250 308 V C 1.712 177.735 176.094 -0.120 0.000 1.060 308 V CA 2.362 64.580 62.300 -0.138 0.000 1.042 308 V CB -0.764 30.997 31.823 -0.104 0.000 0.650 308 V HN 0.911 nan 8.190 nan 0.000 0.450 309 N N -0.350 118.271 118.700 -0.132 0.000 2.273 309 N HA 0.205 4.989 4.740 0.075 0.000 0.231 309 N C -0.274 175.103 175.510 -0.221 0.000 1.134 309 N CA 0.015 52.966 53.050 -0.165 0.000 0.856 309 N CB -0.056 38.319 38.487 -0.187 0.000 1.068 309 N HN 0.463 nan 8.380 nan 0.000 0.510 310 I N 0.979 121.457 120.570 -0.154 0.000 2.418 310 I HA 0.350 4.565 4.170 0.075 0.000 0.287 310 I C 0.029 176.098 176.117 -0.080 0.000 1.008 310 I CA -1.081 60.145 61.300 -0.124 0.000 1.104 310 I CB 1.921 39.867 38.000 -0.090 0.000 1.264 310 I HN -0.163 nan 8.210 nan 0.000 0.438 311 I N 8.090 128.622 120.570 -0.064 0.000 2.742 311 I HA 0.010 4.225 4.170 0.075 0.000 0.287 311 I C -2.032 174.074 176.117 -0.017 0.000 1.186 311 I CA -1.112 60.164 61.300 -0.040 0.000 1.417 311 I CB -0.112 37.866 38.000 -0.037 0.000 1.377 311 I HN 0.211 nan 8.210 nan 0.000 0.556 312 P HA -0.005 nan 4.420 nan 0.000 0.263 312 P C 0.751 178.068 177.300 0.028 0.000 1.195 312 P CA 0.264 63.371 63.100 0.013 0.000 0.762 312 P CB 0.814 32.522 31.700 0.014 0.000 0.799 313 G N 2.500 111.324 108.800 0.040 0.000 2.744 313 G HA2 -0.001 4.003 3.960 0.075 0.000 0.211 313 G HA3 -0.001 4.003 3.960 0.075 0.000 0.211 313 G C 0.112 175.059 174.900 0.079 0.000 1.146 313 G CA 0.252 45.387 45.100 0.059 0.000 0.787 313 G HN 0.543 nan 8.290 nan 0.000 0.534 314 E N -0.196 120.041 120.200 0.062 0.000 2.311 314 E HA 0.478 4.873 4.350 0.075 0.000 0.281 314 E C -1.954 174.661 176.600 0.026 0.000 0.905 314 E CA -0.480 55.943 56.400 0.038 0.000 0.778 314 E CB 2.596 32.344 29.700 0.080 0.000 1.240 314 E HN -0.103 nan 8.360 nan 0.000 0.410 315 V N 2.963 122.879 119.914 0.004 0.000 2.638 315 V HA 0.482 4.647 4.120 0.075 0.000 0.306 315 V C -0.525 175.614 176.094 0.074 0.000 1.052 315 V CA -0.687 61.647 62.300 0.057 0.000 0.885 315 V CB 1.869 33.737 31.823 0.076 0.000 0.999 315 V HN 0.722 nan 8.190 nan 0.000 0.424 316 S N 4.575 120.330 115.700 0.090 0.000 2.482 316 S HA 0.944 5.459 4.470 0.075 0.000 0.303 316 S C -0.923 173.782 174.600 0.175 0.000 1.091 316 S CA -0.603 57.635 58.200 0.063 0.000 1.057 316 S CB 1.753 64.953 63.200 -0.001 0.000 1.031 316 S HN 0.939 nan 8.310 nan 0.000 0.485 317 F N -0.935 119.000 119.950 -0.025 0.000 2.645 317 F HA 0.815 5.373 4.527 0.051 0.000 0.310 317 F C -0.428 175.370 175.800 -0.004 0.000 1.102 317 F CA -0.931 57.054 58.000 -0.024 0.000 0.952 317 F CB 1.147 40.130 39.000 -0.029 0.000 1.326 317 F HN 0.673 nan 8.300 nan 0.000 0.456 318 T N 0.680 115.280 114.554 0.076 0.000 2.928 318 T HA 0.776 5.171 4.350 0.075 0.000 0.284 318 T C -1.007 173.719 174.700 0.044 0.000 1.008 318 T CA -0.689 61.392 62.100 -0.031 0.000 1.057 318 T CB 1.640 70.435 68.868 -0.121 0.000 1.018 318 T HN 0.622 nan 8.240 nan 0.000 0.493 319 L N 2.472 123.727 121.223 0.053 0.000 2.376 319 L HA 0.490 4.874 4.340 0.075 0.000 0.275 319 L C -0.444 176.446 176.870 0.034 0.000 0.987 319 L CA -0.465 54.476 54.840 0.169 0.000 0.828 319 L CB 1.785 44.142 42.059 0.496 0.000 1.249 319 L HN 0.737 nan 8.230 nan 0.000 0.409 320 D N 3.260 123.513 120.400 -0.246 0.000 2.460 320 D HA 0.339 5.024 4.640 0.075 0.000 0.232 320 D C -1.251 175.044 176.300 -0.009 0.000 1.079 320 D CA -0.145 53.803 54.000 -0.087 0.000 0.864 320 D CB 0.480 41.089 40.800 -0.318 0.000 1.048 320 D HN 0.147 nan 8.370 nan 0.000 0.523 321 F N 2.835 122.995 119.950 0.351 0.000 2.443 321 F HA 0.535 5.110 4.527 0.081 0.000 0.335 321 F C 0.938 176.919 175.800 0.302 0.000 1.104 321 F CA -0.667 57.536 58.000 0.338 0.000 1.013 321 F CB 1.466 40.646 39.000 0.301 0.000 1.136 321 F HN -0.024 nan 8.300 nan 0.000 0.470 322 R N 2.221 123.000 120.500 0.466 0.000 2.698 322 R HA 0.468 4.853 4.340 0.075 0.000 0.275 322 R C -1.680 174.815 176.300 0.325 0.000 1.001 322 R CA -1.043 55.268 56.100 0.353 0.000 0.896 322 R CB 2.730 33.186 30.300 0.260 0.000 1.218 322 R HN 0.655 nan 8.270 nan 0.000 0.462 323 H N 2.472 121.622 119.070 0.134 0.000 3.085 323 H HA 0.163 4.763 4.556 0.074 0.000 0.356 323 H C -2.270 173.008 175.328 -0.085 0.000 1.178 323 H CA -1.591 54.486 56.048 0.047 0.000 1.214 323 H CB 2.885 32.663 29.762 0.027 0.000 1.881 323 H HN 0.270 nan 8.280 nan 0.000 0.538 324 P HA -0.113 nan 4.420 nan 0.000 0.221 324 P C 0.524 177.727 177.300 -0.162 0.000 1.145 324 P CA 0.773 63.577 63.100 -0.494 0.000 0.795 324 P CB 0.395 31.476 31.700 -1.032 0.000 0.775 325 S N -0.067 115.764 115.700 0.217 0.000 2.442 325 S HA 0.181 4.696 4.470 0.075 0.000 0.297 325 S C 0.990 175.563 174.600 -0.044 0.000 1.131 325 S CA -0.713 57.505 58.200 0.029 0.000 1.092 325 S CB 0.434 63.627 63.200 -0.011 0.000 0.998 325 S HN -0.155 nan 8.310 nan 0.000 0.478 326 D N 3.651 124.000 120.400 -0.085 0.000 2.123 326 D HA -0.121 4.564 4.640 0.075 0.000 0.196 326 D C 0.934 177.161 176.300 -0.122 0.000 0.992 326 D CA 1.377 55.320 54.000 -0.095 0.000 0.833 326 D CB 0.000 40.740 40.800 -0.100 0.000 0.954 326 D HN 0.657 nan 8.370 nan 0.000 0.455 327 D N 0.232 120.552 120.400 -0.134 0.000 2.117 327 D HA -0.093 4.592 4.640 0.075 0.000 0.197 327 D C 2.312 178.479 176.300 -0.221 0.000 0.987 327 D CA 0.403 54.312 54.000 -0.152 0.000 0.829 327 D CB -0.222 40.502 40.800 -0.128 0.000 0.961 327 D HN 0.087 nan 8.370 nan 0.000 0.460 328 V N 1.037 120.765 119.914 -0.310 0.000 2.453 328 V HA -0.161 4.004 4.120 0.075 0.000 0.247 328 V C 2.397 178.228 176.094 -0.438 0.000 1.048 328 V CA 0.747 62.755 62.300 -0.486 0.000 1.049 328 V CB -0.353 30.946 31.823 -0.874 0.000 0.672 328 V HN 0.121 nan 8.190 nan 0.000 0.457 329 L N 1.266 122.320 121.223 -0.282 0.000 2.042 329 L HA -0.122 4.263 4.340 0.075 0.000 0.210 329 L C 2.458 179.206 176.870 -0.205 0.000 1.076 329 L CA 2.444 57.194 54.840 -0.149 0.000 0.749 329 L CB -0.961 41.087 42.059 -0.018 0.000 0.893 329 L HN 0.223 nan 8.230 nan 0.000 0.432 330 A N -1.714 120.991 122.820 -0.193 0.000 1.933 330 A HA -0.204 4.161 4.320 0.075 0.000 0.218 330 A C 2.263 179.706 177.584 -0.235 0.000 1.175 330 A CA 2.281 54.208 52.037 -0.185 0.000 0.628 330 A CB -1.192 17.720 19.000 -0.146 0.000 0.814 330 A HN 0.528 nan 8.150 nan 0.000 0.444 331 T N -0.019 114.363 114.554 -0.288 0.000 2.708 331 T HA -0.151 4.244 4.350 0.075 0.000 0.266 331 T C 1.950 176.401 174.700 -0.414 0.000 1.037 331 T CA 1.806 63.703 62.100 -0.339 0.000 1.146 331 T CB -0.318 68.305 68.868 -0.408 0.000 0.865 331 T HN 0.452 nan 8.240 nan 0.000 0.435 332 M N 0.497 119.801 119.600 -0.495 0.000 2.082 332 M HA -0.066 4.459 4.480 0.075 0.000 0.258 332 M C 2.196 178.167 176.300 -0.549 0.000 1.069 332 M CA 1.695 56.720 55.300 -0.457 0.000 1.102 332 M CB -0.609 31.783 32.600 -0.348 0.000 1.336 332 M HN 0.184 nan 8.290 nan 0.000 0.404 333 L N -0.440 120.462 121.223 -0.534 0.000 2.056 333 L HA -0.221 4.164 4.340 0.075 0.000 0.207 333 L C 2.585 179.245 176.870 -0.349 0.000 1.078 333 L CA 1.256 55.786 54.840 -0.516 0.000 0.749 333 L CB -0.696 41.170 42.059 -0.322 0.000 0.901 333 L HN 0.326 nan 8.230 nan 0.000 0.433 334 K N 0.517 120.758 120.400 -0.265 0.000 2.026 334 K HA -0.204 4.160 4.320 0.075 0.000 0.208 334 K C 1.921 178.404 176.600 -0.196 0.000 1.048 334 K CA 1.582 57.756 56.287 -0.188 0.000 0.929 334 K CB 0.045 32.454 32.500 -0.152 0.000 0.713 334 K HN 0.344 nan 8.250 nan 0.000 0.439 335 E N -0.176 119.893 120.200 -0.218 0.000 2.106 335 E HA -0.147 4.248 4.350 0.075 0.000 0.192 335 E C 1.930 178.376 176.600 -0.256 0.000 0.984 335 E CA 0.822 57.118 56.400 -0.173 0.000 0.806 335 E CB -0.035 29.607 29.700 -0.095 0.000 0.750 335 E HN 0.402 nan 8.360 nan 0.000 0.458 336 A N 1.639 124.217 122.820 -0.403 0.000 1.877 336 A HA -0.115 4.250 4.320 0.075 0.000 0.216 336 A C 2.416 179.454 177.584 -0.910 0.000 1.186 336 A CA 1.658 53.280 52.037 -0.692 0.000 0.620 336 A CB -0.650 17.909 19.000 -0.736 0.000 0.822 336 A HN 0.289 nan 8.150 nan 0.000 0.443 337 A N -0.097 122.417 122.820 -0.510 0.000 1.908 337 A HA 0.121 4.486 4.320 0.075 0.000 0.218 337 A C 2.512 180.066 177.584 -0.050 0.000 1.181 337 A CA 2.245 54.166 52.037 -0.193 0.000 0.627 337 A CB -1.053 17.927 19.000 -0.034 0.000 0.818 337 A HN 1.092 nan 8.150 nan 0.000 0.445 338 A N -0.424 122.343 122.820 -0.088 0.000 1.933 338 A HA -0.141 4.224 4.320 0.075 0.000 0.218 338 A C 1.983 179.568 177.584 0.002 0.000 1.175 338 A CA 2.150 54.175 52.037 -0.020 0.000 0.628 338 A CB -0.442 18.535 19.000 -0.039 0.000 0.814 338 A HN 0.566 nan 8.150 nan 0.000 0.444 339 E N -0.619 119.541 120.200 -0.067 0.000 2.072 339 E HA -0.116 4.279 4.350 0.075 0.000 0.191 339 E C 1.563 178.259 176.600 0.160 0.000 0.985 339 E CA 1.141 57.544 56.400 0.006 0.000 0.801 339 E CB -0.419 29.256 29.700 -0.040 0.000 0.750 339 E HN 0.481 nan 8.360 nan 0.000 0.452 340 F N 1.513 121.445 119.950 -0.029 0.000 2.126 340 F HA -0.134 4.444 4.527 0.085 0.000 0.299 340 F C 1.927 177.754 175.800 0.044 0.000 1.096 340 F CA 1.363 59.296 58.000 -0.112 0.000 1.255 340 F CB -1.111 37.651 39.000 -0.398 0.000 0.997 340 F HN 0.127 nan 8.300 nan 0.000 0.479 341 D N -0.473 120.136 120.400 0.349 0.000 2.178 341 D HA -0.135 4.550 4.640 0.075 0.000 0.201 341 D C 2.424 178.834 176.300 0.184 0.000 0.980 341 D CA 0.788 54.968 54.000 0.300 0.000 0.842 341 D CB -0.346 40.583 40.800 0.216 0.000 0.948 341 D HN 0.207 nan 8.370 nan 0.000 0.472 342 R N 0.245 120.829 120.500 0.139 0.000 2.062 342 R HA 0.005 4.390 4.340 0.075 0.000 0.229 342 R C 2.400 178.758 176.300 0.096 0.000 1.128 342 R CA 0.605 56.762 56.100 0.096 0.000 0.960 342 R CB -0.288 30.053 30.300 0.068 0.000 0.855 342 R HN 0.156 nan 8.270 nan 0.000 0.432 343 L N 0.433 121.721 121.223 0.109 0.000 2.083 343 L HA -0.179 4.206 4.340 0.075 0.000 0.209 343 L C 2.427 179.346 176.870 0.082 0.000 1.083 343 L CA 0.753 55.643 54.840 0.083 0.000 0.752 343 L CB -0.291 41.816 42.059 0.079 0.000 0.899 343 L HN 0.247 nan 8.230 nan 0.000 0.433 344 I N -0.150 120.490 120.570 0.116 0.000 2.567 344 I HA -0.268 3.947 4.170 0.075 0.000 0.257 344 I C 2.178 178.363 176.117 0.113 0.000 1.184 344 I CA 1.584 62.964 61.300 0.133 0.000 1.451 344 I CB -0.144 38.001 38.000 0.242 0.000 1.089 344 I HN 0.097 nan 8.210 nan 0.000 0.441 345 K N -0.291 120.169 120.400 0.099 0.000 2.356 345 K HA 0.233 4.598 4.320 0.075 0.000 0.195 345 K C 0.416 177.053 176.600 0.062 0.000 1.037 345 K CA 0.249 56.583 56.287 0.078 0.000 1.014 345 K CB 0.274 32.817 32.500 0.072 0.000 0.815 345 K HN 0.221 nan 8.250 nan 0.000 0.507 346 I N 2.421 123.025 120.570 0.058 0.000 2.260 346 I HA 0.069 4.284 4.170 0.075 0.000 0.297 346 I C -0.759 175.386 176.117 0.046 0.000 1.143 346 I CA -0.397 60.929 61.300 0.044 0.000 1.271 346 I CB -0.042 37.979 38.000 0.035 0.000 1.461 346 I HN 0.064 nan 8.210 nan 0.000 0.530 347 N N 3.537 122.266 118.700 0.050 0.000 2.777 347 N HA 0.116 4.901 4.740 0.075 0.000 0.260 347 N C 0.035 175.581 175.510 0.060 0.000 1.113 347 N CA -0.326 52.761 53.050 0.060 0.000 0.996 347 N CB 1.266 39.795 38.487 0.069 0.000 1.584 347 N HN 0.182 nan 8.380 nan 0.000 0.573 348 D N 1.927 122.366 120.400 0.066 0.000 2.149 348 D HA -0.032 4.653 4.640 0.075 0.000 0.198 348 D C 1.687 178.026 176.300 0.065 0.000 0.990 348 D CA 1.621 55.659 54.000 0.064 0.000 0.839 348 D CB -0.144 40.699 40.800 0.073 0.000 0.948 348 D HN 0.745 nan 8.370 nan 0.000 0.460 349 G N -0.758 108.088 108.800 0.076 0.000 2.776 349 G HA2 0.305 4.310 3.960 0.075 0.000 0.209 349 G HA3 0.305 4.310 3.960 0.075 0.000 0.209 349 G C 0.723 175.656 174.900 0.055 0.000 1.145 349 G CA 0.648 45.788 45.100 0.065 0.000 0.791 349 G HN 0.590 nan 8.290 nan 0.000 0.530 350 G N -1.821 107.012 108.800 0.055 0.000 2.539 350 G HA2 0.457 4.462 3.960 0.075 0.000 0.686 350 G HA3 0.457 4.462 3.960 0.075 0.000 0.686 350 G C -0.136 174.799 174.900 0.058 0.000 1.258 350 G CA -0.414 44.716 45.100 0.051 0.000 0.846 350 G HN 1.215 nan 8.290 nan 0.000 0.647 351 A N 0.454 123.309 122.820 0.058 0.000 2.511 351 A HA 0.605 4.969 4.320 0.075 0.000 0.242 351 A C 0.823 178.455 177.584 0.079 0.000 1.069 351 A CA 0.510 52.589 52.037 0.069 0.000 0.763 351 A CB 0.179 19.219 19.000 0.067 0.000 1.001 351 A HN 1.372 nan 8.150 nan 0.000 0.498 352 L N 1.680 122.960 121.223 0.096 0.000 2.600 352 L HA 0.574 4.959 4.340 0.075 0.000 0.221 352 L C 1.133 178.089 176.870 0.142 0.000 1.197 352 L CA 0.738 55.647 54.840 0.116 0.000 0.838 352 L CB 0.744 42.873 42.059 0.116 0.000 1.474 352 L HN 0.915 nan 8.230 nan 0.000 0.514 353 S N -1.413 114.397 115.700 0.183 0.000 2.618 353 S HA 0.788 5.303 4.470 0.075 0.000 0.277 353 S C -1.255 173.526 174.600 0.302 0.000 1.138 353 S CA -0.690 57.633 58.200 0.206 0.000 0.844 353 S CB 1.775 65.059 63.200 0.139 0.000 1.127 353 S HN 0.558 nan 8.310 nan 0.000 0.474 354 Y N -0.733 119.644 120.300 0.128 0.000 2.588 354 Y HA 0.827 5.422 4.550 0.075 0.000 0.343 354 Y C -1.052 174.914 175.900 0.109 0.000 1.065 354 Y CA -0.941 57.211 58.100 0.087 0.000 1.038 354 Y CB 1.223 39.693 38.460 0.016 0.000 1.297 354 Y HN 0.966 nan 8.280 nan 0.000 0.467 355 E N 1.403 121.665 120.200 0.103 0.000 2.312 355 E HA 0.652 5.046 4.350 0.075 0.000 0.267 355 E C -1.525 175.158 176.600 0.138 0.000 0.894 355 E CA -1.213 55.197 56.400 0.016 0.000 0.773 355 E CB 2.336 32.085 29.700 0.081 0.000 1.241 355 E HN 0.603 nan 8.360 nan 0.000 0.432 356 S N 0.633 116.395 115.700 0.104 0.000 2.526 356 S HA 0.309 4.824 4.470 0.075 0.000 0.293 356 S C -1.271 173.384 174.600 0.092 0.000 1.092 356 S CA -0.682 57.603 58.200 0.143 0.000 0.980 356 S CB 1.379 64.715 63.200 0.226 0.000 1.048 356 S HN 0.607 nan 8.310 nan 0.000 0.483 357 E N 2.688 122.940 120.200 0.086 0.000 2.224 357 E HA 0.437 4.832 4.350 0.075 0.000 0.265 357 E C -1.155 175.507 176.600 0.104 0.000 0.878 357 E CA -0.609 55.840 56.400 0.082 0.000 0.759 357 E CB 1.438 31.181 29.700 0.072 0.000 1.164 357 E HN 0.541 nan 8.360 nan 0.000 0.414 358 T N 5.360 119.975 114.554 0.101 0.000 2.814 358 T HA 0.177 4.572 4.350 0.075 0.000 0.297 358 T C 1.168 175.946 174.700 0.131 0.000 0.956 358 T CA -0.164 62.009 62.100 0.121 0.000 1.123 358 T CB 0.648 69.569 68.868 0.088 0.000 0.902 358 T HN 0.515 nan 8.240 nan 0.000 0.528 359 L N 1.693 123.029 121.223 0.190 0.000 2.221 359 L HA 0.286 4.671 4.340 0.075 0.000 0.202 359 L C 1.132 178.104 176.870 0.170 0.000 1.074 359 L CA 0.584 55.557 54.840 0.221 0.000 0.795 359 L CB 0.158 42.425 42.059 0.347 0.000 0.960 359 L HN 0.570 nan 8.230 nan 0.000 0.458 360 Q N -0.064 119.822 119.800 0.143 0.000 2.352 360 Q HA 0.396 4.781 4.340 0.075 0.000 0.270 360 Q C -1.906 174.038 176.000 -0.094 0.000 1.006 360 Q CA -0.322 55.452 55.803 -0.048 0.000 0.880 360 Q CB 3.015 31.590 28.738 -0.272 0.000 1.392 360 Q HN -0.151 nan 8.270 nan 0.000 0.401 361 V N 2.457 122.279 119.914 -0.153 0.000 2.357 361 V HA 0.488 4.652 4.120 0.075 0.000 0.284 361 V C -0.568 175.331 176.094 -0.326 0.000 1.018 361 V CA -0.404 61.786 62.300 -0.184 0.000 0.841 361 V CB 1.545 33.304 31.823 -0.107 0.000 0.991 361 V HN 0.677 nan 8.190 nan 0.000 0.437 362 S N 7.312 122.710 115.700 -0.504 0.000 2.653 362 S HA 0.553 5.067 4.470 0.075 0.000 0.272 362 S C -2.550 171.788 174.600 -0.437 0.000 1.221 362 S CA -1.343 56.475 58.200 -0.635 0.000 1.149 362 S CB 1.068 63.459 63.200 -1.350 0.000 1.029 362 S HN 0.525 nan 8.310 nan 0.000 0.481 363 P HA 0.225 nan 4.420 nan 0.000 0.270 363 P C -0.554 176.636 177.300 -0.182 0.000 1.223 363 P CA -0.284 62.700 63.100 -0.193 0.000 0.785 363 P CB 0.388 31.991 31.700 -0.162 0.000 0.923 364 A N 1.623 124.353 122.820 -0.151 0.000 2.531 364 A HA 0.298 4.663 4.320 0.075 0.000 0.236 364 A C -0.173 177.297 177.584 -0.190 0.000 1.062 364 A CA 0.226 52.167 52.037 -0.160 0.000 0.760 364 A CB -0.354 18.547 19.000 -0.165 0.000 0.995 364 A HN 0.362 nan 8.150 nan 0.000 0.501 365 V N 3.158 122.930 119.914 -0.238 0.000 2.540 365 V HA 0.254 4.419 4.120 0.075 0.000 0.302 365 V C -0.234 175.625 176.094 -0.391 0.000 1.035 365 V CA -0.725 61.395 62.300 -0.300 0.000 0.873 365 V CB 1.786 33.406 31.823 -0.339 0.000 0.992 365 V HN 0.970 nan 8.190 nan 0.000 0.428 366 N N 3.912 122.436 118.700 -0.294 0.000 2.425 366 N HA 0.572 5.357 4.740 0.075 0.000 0.268 366 N C -0.816 174.586 175.510 -0.179 0.000 0.991 366 N CA -0.520 52.379 53.050 -0.253 0.000 0.931 366 N CB 1.030 39.426 38.487 -0.153 0.000 1.130 366 N HN 0.426 nan 8.380 nan 0.000 0.493 367 F N 0.978 120.899 119.950 -0.048 0.000 2.435 367 F HA 0.102 4.673 4.527 0.074 0.000 0.316 367 F C 1.404 177.184 175.800 -0.034 0.000 1.220 367 F CA -0.216 57.760 58.000 -0.040 0.000 1.241 367 F CB 0.303 39.277 39.000 -0.043 0.000 1.234 367 F HN 0.395 nan 8.300 nan 0.000 0.569 368 H N 2.122 121.281 119.070 0.148 0.000 2.646 368 H HA 0.079 4.680 4.556 0.075 0.000 0.325 368 H C 0.841 176.183 175.328 0.024 0.000 1.075 368 H CA -0.085 55.987 56.048 0.041 0.000 1.421 368 H CB 1.154 30.910 29.762 -0.010 0.000 1.461 368 H HN 0.556 nan 8.280 nan 0.000 0.525 369 E N 3.709 123.970 120.200 0.102 0.000 2.204 369 E HA -0.114 4.281 4.350 0.075 0.000 0.195 369 E C 2.221 178.938 176.600 0.195 0.000 0.990 369 E CA 0.504 56.980 56.400 0.127 0.000 0.821 369 E CB 0.078 29.804 29.700 0.044 0.000 0.750 369 E HN 0.450 nan 8.360 nan 0.000 0.477 370 V N 0.750 120.885 119.914 0.368 0.000 2.255 370 V HA -0.318 3.847 4.120 0.075 0.000 0.247 370 V C 2.512 178.663 176.094 0.094 0.000 1.051 370 V CA 1.901 64.278 62.300 0.128 0.000 1.018 370 V CB -0.556 31.259 31.823 -0.014 0.000 0.641 370 V HN 0.331 nan 8.190 nan 0.000 0.445 371 C N -0.471 118.842 119.300 0.022 0.000 2.457 371 C HA -0.008 4.497 4.460 0.075 0.000 0.278 371 C C 2.548 177.591 174.990 0.087 0.000 1.309 371 C CA 0.409 59.396 59.018 -0.051 0.000 1.735 371 C CB -0.922 26.509 27.740 -0.516 0.000 1.992 371 C HN 0.526 nan 8.230 nan 0.000 0.493 372 I N 1.183 121.792 120.570 0.065 0.000 2.208 372 I HA -0.217 3.997 4.170 0.075 0.000 0.245 372 I C 2.651 178.832 176.117 0.107 0.000 1.097 372 I CA 1.691 63.040 61.300 0.081 0.000 1.363 372 I CB -0.469 37.584 38.000 0.090 0.000 1.051 372 I HN 0.303 nan 8.210 nan 0.000 0.413 373 E N 0.705 120.972 120.200 0.111 0.000 2.051 373 E HA -0.203 4.192 4.350 0.075 0.000 0.192 373 E C 2.260 178.935 176.600 0.125 0.000 0.991 373 E CA 1.702 58.168 56.400 0.109 0.000 0.799 373 E CB -0.304 29.441 29.700 0.075 0.000 0.748 373 E HN 0.479 nan 8.360 nan 0.000 0.449 374 C N -0.626 118.771 119.300 0.161 0.000 2.429 374 C HA -0.069 4.436 4.460 0.075 0.000 0.277 374 C C 2.684 177.749 174.990 0.124 0.000 1.262 374 C CA 0.757 59.880 59.018 0.175 0.000 1.733 374 C CB -0.868 27.054 27.740 0.302 0.000 2.010 374 C HN 0.283 nan 8.230 nan 0.000 0.483 375 V N 0.189 120.196 119.914 0.154 0.000 2.358 375 V HA -0.194 3.971 4.120 0.075 0.000 0.246 375 V C 2.649 178.754 176.094 0.019 0.000 1.047 375 V CA 2.358 64.702 62.300 0.073 0.000 1.035 375 V CB -0.867 31.003 31.823 0.079 0.000 0.658 375 V HN 0.631 nan 8.190 nan 0.000 0.452 376 S N -0.398 115.337 115.700 0.058 0.000 2.353 376 S HA -0.243 4.272 4.470 0.075 0.000 0.222 376 S C 2.191 176.892 174.600 0.169 0.000 1.035 376 S CA 1.853 60.103 58.200 0.083 0.000 1.025 376 S CB -0.227 63.108 63.200 0.225 0.000 0.902 376 S HN 0.551 nan 8.310 nan 0.000 0.440 377 R N 0.443 121.049 120.500 0.177 0.000 2.091 377 R HA -0.058 4.327 4.340 0.075 0.000 0.238 377 R C 2.813 179.186 176.300 0.121 0.000 1.136 377 R CA 1.552 57.757 56.100 0.175 0.000 0.959 377 R CB -0.754 29.620 30.300 0.123 0.000 0.856 377 R HN 0.454 nan 8.270 nan 0.000 0.437 378 S N 0.429 116.165 115.700 0.060 0.000 2.359 378 S HA -0.184 4.330 4.470 0.075 0.000 0.224 378 S C 2.079 176.705 174.600 0.044 0.000 1.035 378 S CA 1.399 59.613 58.200 0.023 0.000 1.018 378 S CB -0.183 63.003 63.200 -0.024 0.000 0.876 378 S HN 0.446 nan 8.310 nan 0.000 0.448 379 A N 0.314 123.125 122.820 -0.014 0.000 1.877 379 A HA 0.069 4.434 4.320 0.075 0.000 0.216 379 A C 1.957 179.554 177.584 0.022 0.000 1.186 379 A CA 1.503 53.513 52.037 -0.044 0.000 0.620 379 A CB -1.106 17.692 19.000 -0.337 0.000 0.822 379 A HN 0.659 nan 8.150 nan 0.000 0.443 380 F N -0.089 119.937 119.950 0.127 0.000 2.407 380 F HA 0.006 4.578 4.527 0.075 0.000 0.299 380 F C 2.636 178.477 175.800 0.068 0.000 1.097 380 F CA 0.500 58.561 58.000 0.102 0.000 1.422 380 F CB 0.001 39.041 39.000 0.067 0.000 1.067 380 F HN 0.274 nan 8.300 nan 0.000 0.539 381 A N -0.434 122.505 122.820 0.198 0.000 2.066 381 A HA -0.140 4.224 4.320 0.075 0.000 0.218 381 A C 1.896 179.483 177.584 0.006 0.000 1.157 381 A CA 1.264 53.356 52.037 0.091 0.000 0.670 381 A CB -0.316 18.718 19.000 0.057 0.000 0.804 381 A HN 0.474 nan 8.150 nan 0.000 0.453 382 Q N -2.533 117.251 119.800 -0.026 0.000 2.245 382 Q HA 0.348 4.733 4.340 0.075 0.000 0.236 382 Q C -1.057 174.541 176.000 -0.670 0.000 0.842 382 Q CA -0.074 55.536 55.803 -0.320 0.000 0.945 382 Q CB 0.911 29.422 28.738 -0.379 0.000 1.122 382 Q HN 0.579 nan 8.270 nan 0.000 0.506 383 F N 0.507 120.468 119.950 0.019 0.000 2.599 383 F HA 0.392 4.964 4.527 0.075 0.000 0.311 383 F C -0.135 175.716 175.800 0.085 0.000 1.076 383 F CA -1.235 56.779 58.000 0.024 0.000 0.937 383 F CB 1.460 40.446 39.000 -0.023 0.000 1.282 383 F HN -0.374 nan 8.300 nan 0.000 0.460 384 K N 1.112 121.665 120.400 0.255 0.000 2.319 384 K HA 0.088 4.453 4.320 0.075 0.000 0.265 384 K C 1.027 177.785 176.600 0.263 0.000 1.000 384 K CA -0.262 56.149 56.287 0.205 0.000 0.943 384 K CB 0.725 33.307 32.500 0.138 0.000 0.950 384 K HN 0.595 nan 8.250 nan 0.000 0.485 385 K N 1.705 122.259 120.400 0.257 0.000 2.074 385 K HA -0.200 4.165 4.320 0.075 0.000 0.209 385 K C 0.943 177.686 176.600 0.240 0.000 1.048 385 K CA 2.050 58.527 56.287 0.317 0.000 0.926 385 K CB 0.026 32.607 32.500 0.136 0.000 0.713 385 K HN 0.670 nan 8.250 nan 0.000 0.444 386 D N -0.117 120.372 120.400 0.148 0.000 2.371 386 D HA -0.157 4.528 4.640 0.075 0.000 0.221 386 D C 1.050 177.399 176.300 0.082 0.000 0.986 386 D CA 0.725 54.785 54.000 0.101 0.000 0.899 386 D CB 0.023 40.867 40.800 0.073 0.000 0.902 386 D HN 0.339 nan 8.370 nan 0.000 0.530 387 Q N 0.324 120.182 119.800 0.096 0.000 2.282 387 Q HA 0.180 4.565 4.340 0.075 0.000 0.206 387 Q C -0.122 175.850 176.000 -0.047 0.000 0.878 387 Q CA 0.077 55.902 55.803 0.037 0.000 0.944 387 Q CB 1.937 30.728 28.738 0.088 0.000 1.100 387 Q HN 0.142 nan 8.270 nan 0.000 0.509 388 V N 0.883 120.791 119.914 -0.011 0.000 2.735 388 V HA 0.510 4.674 4.120 0.075 0.000 0.310 388 V C -0.384 175.701 176.094 -0.015 0.000 1.061 388 V CA -0.836 61.399 62.300 -0.107 0.000 0.913 388 V CB 2.582 34.220 31.823 -0.308 0.000 1.005 388 V HN 0.055 nan 8.190 nan 0.000 0.428 389 R N 2.481 122.955 120.500 -0.045 0.000 2.604 389 R HA 0.431 4.816 4.340 0.075 0.000 0.281 389 R C -1.044 175.256 176.300 0.001 0.000 1.020 389 R CA -0.653 55.451 56.100 0.007 0.000 0.899 389 R CB 2.190 32.489 30.300 -0.001 0.000 1.205 389 R HN 0.822 nan 8.270 nan 0.000 0.450 390 Q N 2.914 122.737 119.800 0.039 0.000 2.352 390 Q HA 0.332 4.717 4.340 0.075 0.000 0.260 390 Q C -0.418 175.600 176.000 0.029 0.000 0.976 390 Q CA 0.256 56.084 55.803 0.042 0.000 0.881 390 Q CB 1.403 30.188 28.738 0.079 0.000 1.235 390 Q HN 0.484 nan 8.270 nan 0.000 0.419 391 I N 1.864 122.446 120.570 0.020 0.000 2.841 391 I HA 0.392 4.607 4.170 0.075 0.000 0.298 391 I C -1.573 174.575 176.117 0.052 0.000 1.304 391 I CA -0.786 60.505 61.300 -0.015 0.000 1.019 391 I CB 1.552 39.553 38.000 0.002 0.000 1.282 391 I HN 0.715 nan 8.210 nan 0.000 0.432 392 W N 4.381 125.707 121.300 0.042 0.000 2.578 392 W HA 0.641 5.344 4.660 0.073 0.000 0.346 392 W C -0.779 175.821 176.519 0.135 0.000 1.075 392 W CA -1.042 56.321 57.345 0.029 0.000 1.233 392 W CB 1.001 30.457 29.460 -0.006 0.000 1.358 392 W HN 0.492 nan 8.180 nan 0.000 0.574 393 S N 0.729 116.710 115.700 0.469 0.000 2.513 393 S HA 0.382 4.897 4.470 0.075 0.000 0.276 393 S C 1.078 175.982 174.600 0.508 0.000 1.254 393 S CA 0.249 58.770 58.200 0.535 0.000 1.053 393 S CB 0.946 64.516 63.200 0.617 0.000 0.958 393 S HN 0.682 nan 8.310 nan 0.000 0.491 394 G N 3.113 112.104 108.800 0.317 0.000 2.551 394 G HA2 0.375 4.380 3.960 0.075 0.000 0.216 394 G HA3 0.375 4.380 3.960 0.075 0.000 0.216 394 G C 0.410 175.367 174.900 0.095 0.000 1.137 394 G CA 0.431 45.687 45.100 0.260 0.000 0.798 394 G HN 0.966 nan 8.290 nan 0.000 0.536 395 A N -0.128 122.706 122.820 0.023 0.000 2.306 395 A HA 0.740 5.105 4.320 0.075 0.000 0.330 395 A C 0.645 178.039 177.584 -0.316 0.000 1.146 395 A CA 0.072 51.976 52.037 -0.222 0.000 0.827 395 A CB 0.938 19.756 19.000 -0.304 0.000 1.178 395 A HN 0.469 nan 8.150 nan 0.000 0.490 396 G N 0.465 109.048 108.800 -0.361 0.000 2.503 396 G HA2 0.537 4.542 3.960 0.075 0.000 0.257 396 G HA3 0.537 4.542 3.960 0.075 0.000 0.257 396 G C -0.401 174.228 174.900 -0.452 0.000 1.214 396 G CA -0.124 44.903 45.100 -0.122 0.000 0.839 396 G HN 0.757 nan 8.290 nan 0.000 0.559 397 H N -0.182 118.944 119.070 0.093 0.000 2.985 397 H HA 0.195 4.797 4.556 0.076 0.000 0.360 397 H C 0.135 175.465 175.328 0.003 0.000 1.221 397 H CA -0.712 55.381 56.048 0.076 0.000 1.121 397 H CB 2.223 32.058 29.762 0.122 0.000 1.854 397 H HN 0.484 nan 8.280 nan 0.000 0.551 398 D N 0.486 120.938 120.400 0.087 0.000 2.221 398 D HA -0.110 4.575 4.640 0.075 0.000 0.204 398 D C 1.459 177.559 176.300 -0.334 0.000 0.982 398 D CA 1.112 54.940 54.000 -0.288 0.000 0.857 398 D CB 0.169 40.630 40.800 -0.566 0.000 0.934 398 D HN 0.295 nan 8.370 nan 0.000 0.475 399 S N 0.215 115.890 115.700 -0.041 0.000 2.402 399 S HA -0.165 4.350 4.470 0.075 0.000 0.233 399 S C 2.242 176.929 174.600 0.144 0.000 1.030 399 S CA 0.566 58.779 58.200 0.022 0.000 1.003 399 S CB -0.263 63.013 63.200 0.126 0.000 0.813 399 S HN 0.415 nan 8.310 nan 0.000 0.477 400 C N 1.400 120.787 119.300 0.145 0.000 2.413 400 C HA -0.066 4.439 4.460 0.075 0.000 0.277 400 C C 2.694 177.655 174.990 -0.049 0.000 1.265 400 C CA 0.502 59.552 59.018 0.052 0.000 1.752 400 C CB -1.069 26.671 27.740 0.001 0.000 1.998 400 C HN 0.560 nan 8.230 nan 0.000 0.489 401 Q N 0.123 119.853 119.800 -0.117 0.000 2.302 401 Q HA -0.040 4.345 4.340 0.075 0.000 0.202 401 Q C 2.313 178.300 176.000 -0.022 0.000 0.936 401 Q CA 1.798 57.535 55.803 -0.111 0.000 0.886 401 Q CB -0.828 27.809 28.738 -0.168 0.000 0.986 401 Q HN 0.881 nan 8.270 nan 0.000 0.487 402 T N -1.753 112.736 114.554 -0.108 0.000 2.978 402 T HA 0.141 4.536 4.350 0.075 0.000 0.262 402 T C 2.030 176.769 174.700 0.065 0.000 1.063 402 T CA 0.872 63.000 62.100 0.048 0.000 1.140 402 T CB -0.165 68.553 68.868 -0.249 0.000 0.886 402 T HN 0.146 nan 8.240 nan 0.000 0.470 403 A N 3.240 126.073 122.820 0.021 0.000 1.927 403 A HA -0.034 4.331 4.320 0.075 0.000 0.220 403 A C 0.451 178.005 177.584 -0.051 0.000 1.185 403 A CA 1.718 53.788 52.037 0.056 0.000 0.639 403 A CB -1.811 17.279 19.000 0.151 0.000 0.820 403 A HN 0.522 nan 8.150 nan 0.000 0.451 404 P HA -0.098 nan 4.420 nan 0.000 0.222 404 P C 0.888 177.893 177.300 -0.492 0.000 1.147 404 P CA 1.294 64.147 63.100 -0.412 0.000 0.790 404 P CB -0.063 31.241 31.700 -0.660 0.000 0.780 405 H N -1.998 117.003 119.070 -0.116 0.000 2.545 405 H HA 0.225 4.825 4.556 0.074 0.000 0.283 405 H C 0.927 176.257 175.328 0.003 0.000 0.997 405 H CA 0.562 56.511 56.048 -0.165 0.000 1.269 405 H CB 0.200 29.706 29.762 -0.427 0.000 1.451 405 H HN -0.005 nan 8.280 nan 0.000 0.508 406 V N -1.114 118.904 119.914 0.172 0.000 2.962 406 V HA 0.525 4.690 4.120 0.075 0.000 0.313 406 V C -2.919 173.197 176.094 0.035 0.000 1.099 406 V CA -2.923 59.457 62.300 0.133 0.000 0.971 406 V CB 2.661 34.613 31.823 0.214 0.000 1.028 406 V HN -0.191 nan 8.190 nan 0.000 0.430 407 P HA 0.285 nan 4.420 nan 0.000 0.261 407 P C -0.410 176.742 177.300 -0.246 0.000 1.183 407 P CA 0.832 63.781 63.100 -0.252 0.000 0.761 407 P CB 0.239 31.647 31.700 -0.486 0.000 0.785 408 T N 1.784 116.240 114.554 -0.163 0.000 2.912 408 T HA 0.645 5.040 4.350 0.075 0.000 0.299 408 T C -0.573 173.838 174.700 -0.481 0.000 1.052 408 T CA -0.560 61.360 62.100 -0.300 0.000 0.996 408 T CB 1.495 70.309 68.868 -0.091 0.000 1.070 408 T HN 0.446 nan 8.240 nan 0.000 0.465 409 S N 2.316 117.547 115.700 -0.781 0.000 2.672 409 S HA 0.851 5.366 4.470 0.075 0.000 0.271 409 S C -1.616 172.509 174.600 -0.793 0.000 1.171 409 S CA -0.990 56.582 58.200 -1.047 0.000 0.817 409 S CB 1.288 64.213 63.200 -0.459 0.000 1.150 409 S HN 0.610 nan 8.310 nan 0.000 0.478 410 M N 0.621 119.829 119.600 -0.654 0.000 2.658 410 M HA 0.611 5.136 4.480 0.075 0.000 0.295 410 M C -1.496 174.662 176.300 -0.238 0.000 1.248 410 M CA -0.629 54.446 55.300 -0.375 0.000 0.843 410 M CB 2.178 34.529 32.600 -0.414 0.000 1.749 410 M HN 0.648 nan 8.290 nan 0.000 0.464 411 I N 0.779 121.269 120.570 -0.133 0.000 2.498 411 I HA 0.487 4.702 4.170 0.075 0.000 0.290 411 I C -1.373 174.801 176.117 0.095 0.000 1.032 411 I CA -0.289 60.972 61.300 -0.066 0.000 1.073 411 I CB 1.806 39.794 38.000 -0.020 0.000 1.251 411 I HN 0.522 nan 8.210 nan 0.000 0.426 412 F N 5.844 125.767 119.950 -0.045 0.000 2.492 412 F HA 0.634 5.206 4.527 0.075 0.000 0.327 412 F C 0.246 175.997 175.800 -0.081 0.000 1.079 412 F CA -1.113 56.865 58.000 -0.035 0.000 0.967 412 F CB 2.050 41.033 39.000 -0.029 0.000 1.169 412 F HN 0.317 nan 8.300 nan 0.000 0.472 413 I N 0.565 121.187 120.570 0.087 0.000 2.797 413 I HA 0.623 4.838 4.170 0.075 0.000 0.307 413 I C -2.890 173.163 176.117 -0.105 0.000 1.033 413 I CA -3.024 58.247 61.300 -0.048 0.000 1.071 413 I CB 1.608 39.554 38.000 -0.089 0.000 1.255 413 I HN 0.199 nan 8.210 nan 0.000 0.445 414 P HA 0.131 nan 4.420 nan 0.000 0.269 414 P C -0.935 176.269 177.300 -0.160 0.000 1.215 414 P CA -0.066 62.958 63.100 -0.127 0.000 0.780 414 P CB 0.658 32.298 31.700 -0.101 0.000 0.898 415 S N 1.247 116.861 115.700 -0.144 0.000 2.478 415 S HA 0.251 4.766 4.470 0.075 0.000 0.312 415 S C -0.289 174.272 174.600 -0.064 0.000 1.094 415 S CA -0.803 57.321 58.200 -0.127 0.000 1.081 415 S CB 0.660 63.783 63.200 -0.128 0.000 1.007 415 S HN 0.303 nan 8.310 nan 0.000 0.475 416 K N 2.229 122.624 120.400 -0.008 0.000 2.447 416 K HA -0.029 4.336 4.320 0.075 0.000 0.281 416 K C -0.368 176.240 176.600 0.013 0.000 1.031 416 K CA 0.406 56.720 56.287 0.044 0.000 1.019 416 K CB 0.095 32.695 32.500 0.167 0.000 0.918 416 K HN 0.607 nan 8.250 nan 0.000 0.476 417 D N 2.933 123.326 120.400 -0.011 0.000 3.070 417 D HA -0.207 4.478 4.640 0.075 0.000 0.220 417 D C 0.637 176.913 176.300 -0.040 0.000 1.176 417 D CA 1.557 55.540 54.000 -0.029 0.000 0.924 417 D CB -1.393 39.388 40.800 -0.032 0.000 1.124 417 D HN 1.032 nan 8.370 nan 0.000 0.411 418 G N -0.538 108.232 108.800 -0.049 0.000 2.203 418 G HA2 -0.296 3.709 3.960 0.075 0.000 0.263 418 G HA3 -0.296 3.709 3.960 0.075 0.000 0.263 418 G C 0.074 174.937 174.900 -0.061 0.000 1.012 418 G CA 0.524 45.582 45.100 -0.069 0.000 0.749 418 G HN 0.524 nan 8.290 nan 0.000 0.512 419 L N 1.031 122.235 121.223 -0.031 0.000 2.276 419 L HA 0.832 5.217 4.340 0.075 0.000 0.286 419 L C 0.224 177.103 176.870 0.013 0.000 1.061 419 L CA 0.280 55.115 54.840 -0.009 0.000 0.807 419 L CB 1.677 43.746 42.059 0.017 0.000 1.177 419 L HN 0.336 nan 8.230 nan 0.000 0.429 420 S N 3.051 118.753 115.700 0.004 0.000 2.638 420 S HA 0.482 4.997 4.470 0.075 0.000 0.274 420 S C -0.688 173.981 174.600 0.115 0.000 1.157 420 S CA -0.417 57.814 58.200 0.052 0.000 0.826 420 S CB 0.547 63.738 63.200 -0.015 0.000 1.139 420 S HN 0.851 nan 8.310 nan 0.000 0.474 421 H N 0.508 119.597 119.070 0.032 0.000 2.756 421 H HA -0.134 4.467 4.556 0.074 0.000 0.315 421 H C -0.402 174.902 175.328 -0.041 0.000 1.210 421 H CA 0.862 56.908 56.048 -0.003 0.000 1.150 421 H CB -1.189 28.559 29.762 -0.023 0.000 1.463 421 H HN 0.495 nan 8.280 nan 0.000 0.427 422 N N -0.492 118.261 118.700 0.088 0.000 2.647 422 N HA -0.009 4.776 4.740 0.075 0.000 0.259 422 N C 0.493 176.064 175.510 0.102 0.000 1.098 422 N CA -0.525 52.537 53.050 0.020 0.000 0.984 422 N CB 0.846 39.372 38.487 0.065 0.000 1.683 422 N HN 0.118 nan 8.380 nan 0.000 0.501 423 Y N 1.219 121.570 120.300 0.085 0.000 2.181 423 Y HA -0.241 4.356 4.550 0.079 0.000 0.284 423 Y C 0.899 176.771 175.900 -0.047 0.000 1.179 423 Y CA 1.357 59.465 58.100 0.012 0.000 1.179 423 Y CB -0.010 38.405 38.460 -0.074 0.000 0.973 423 Y HN 0.563 nan 8.280 nan 0.000 0.519 424 Y N 0.349 120.706 120.300 0.094 0.000 2.471 424 Y HA 0.034 4.627 4.550 0.072 0.000 0.286 424 Y C 0.917 176.901 175.900 0.140 0.000 1.188 424 Y CA -0.407 57.670 58.100 -0.039 0.000 1.286 424 Y CB -0.399 37.894 38.460 -0.277 0.000 1.072 424 Y HN 0.046 nan 8.280 nan 0.000 0.517 425 E N 0.915 121.288 120.200 0.289 0.000 2.568 425 E HA -0.146 4.249 4.350 0.075 0.000 0.262 425 E C -1.322 175.524 176.600 0.410 0.000 0.961 425 E CA 0.494 57.063 56.400 0.282 0.000 0.945 425 E CB 0.268 30.128 29.700 0.266 0.000 0.924 425 E HN 0.335 nan 8.360 nan 0.000 0.467 426 Y N 2.111 122.446 120.300 0.058 0.000 2.436 426 Y HA 0.294 4.888 4.550 0.074 0.000 0.327 426 Y C -1.482 174.195 175.900 -0.371 0.000 1.138 426 Y CA -0.533 57.501 58.100 -0.109 0.000 1.042 426 Y CB 1.801 40.293 38.460 0.053 0.000 1.302 426 Y HN 0.416 nan 8.280 nan 0.000 0.439 427 S N 3.097 117.941 115.700 -1.426 0.000 2.538 427 S HA 0.524 5.039 4.470 0.075 0.000 0.288 427 S C -0.945 172.843 174.600 -1.354 0.000 1.108 427 S CA -0.840 56.701 58.200 -1.097 0.000 0.971 427 S CB 1.494 64.208 63.200 -0.810 0.000 1.041 427 S HN 0.775 nan 8.310 nan 0.000 0.483 428 S N 2.468 117.708 115.700 -0.767 0.000 2.593 428 S HA 0.297 4.812 4.470 0.075 0.000 0.269 428 S C -2.035 172.394 174.600 -0.284 0.000 1.334 428 S CA -0.824 57.115 58.200 -0.434 0.000 1.015 428 S CB 0.233 63.386 63.200 -0.078 0.000 0.912 428 S HN 0.351 nan 8.310 nan 0.000 0.541 429 P HA -0.155 nan 4.420 nan 0.000 0.216 429 P C 1.415 178.688 177.300 -0.046 0.000 1.153 429 P CA 1.488 64.543 63.100 -0.075 0.000 0.858 429 P CB 0.035 31.720 31.700 -0.026 0.000 0.789 430 E N -0.084 120.098 120.200 -0.030 0.000 2.051 430 E HA -0.234 4.161 4.350 0.075 0.000 0.192 430 E C 1.861 178.460 176.600 -0.002 0.000 0.991 430 E CA 1.276 57.678 56.400 0.003 0.000 0.799 430 E CB -0.233 29.477 29.700 0.015 0.000 0.748 430 E HN 0.286 nan 8.360 nan 0.000 0.449 431 E N 0.131 120.297 120.200 -0.058 0.000 2.110 431 E HA -0.177 4.218 4.350 0.075 0.000 0.193 431 E C 2.157 178.714 176.600 -0.073 0.000 0.988 431 E CA 1.080 57.431 56.400 -0.083 0.000 0.804 431 E CB -0.062 29.552 29.700 -0.145 0.000 0.745 431 E HN 0.341 nan 8.360 nan 0.000 0.458 432 I N 1.033 121.548 120.570 -0.092 0.000 2.179 432 I HA -0.290 3.925 4.170 0.075 0.000 0.242 432 I C 2.592 178.735 176.117 0.044 0.000 1.088 432 I CA 1.345 62.617 61.300 -0.047 0.000 1.357 432 I CB -0.099 37.863 38.000 -0.064 0.000 1.051 432 I HN 0.096 nan 8.210 nan 0.000 0.409 433 E N 0.916 121.151 120.200 0.058 0.000 2.077 433 E HA -0.249 4.146 4.350 0.075 0.000 0.193 433 E C 1.954 178.666 176.600 0.187 0.000 0.989 433 E CA 1.446 57.929 56.400 0.139 0.000 0.800 433 E CB 0.062 29.823 29.700 0.102 0.000 0.746 433 E HN 0.376 nan 8.360 nan 0.000 0.452 434 N N 0.046 118.839 118.700 0.155 0.000 2.069 434 N HA -0.140 4.645 4.740 0.075 0.000 0.191 434 N C 1.763 177.355 175.510 0.136 0.000 1.031 434 N CA 1.450 54.642 53.050 0.236 0.000 0.852 434 N CB -0.913 37.656 38.487 0.137 0.000 1.018 434 N HN 0.324 nan 8.380 nan 0.000 0.423 435 G N 0.039 108.872 108.800 0.054 0.000 2.418 435 G HA2 -0.245 3.760 3.960 0.075 0.000 0.217 435 G HA3 -0.245 3.760 3.960 0.075 0.000 0.217 435 G C 1.427 176.373 174.900 0.077 0.000 1.158 435 G CA 0.437 45.555 45.100 0.030 0.000 0.771 435 G HN 0.321 nan 8.290 nan 0.000 0.545 436 F N 1.730 121.672 119.950 -0.013 0.000 2.102 436 F HA 0.015 4.587 4.527 0.074 0.000 0.298 436 F C 2.599 178.384 175.800 -0.025 0.000 1.105 436 F CA 1.761 59.744 58.000 -0.029 0.000 1.239 436 F CB -0.241 38.739 39.000 -0.033 0.000 0.991 436 F HN 0.052 nan 8.300 nan 0.000 0.474 437 K N -0.032 120.246 120.400 -0.204 0.000 2.063 437 K HA -0.150 4.215 4.320 0.075 0.000 0.208 437 K C 2.029 178.506 176.600 -0.205 0.000 1.048 437 K CA 1.756 57.877 56.287 -0.276 0.000 0.928 437 K CB -0.567 31.911 32.500 -0.037 0.000 0.713 437 K HN 0.225 nan 8.250 nan 0.000 0.442 438 V N 1.480 121.358 119.914 -0.060 0.000 2.358 438 V HA -0.226 3.939 4.120 0.075 0.000 0.246 438 V C 2.168 178.177 176.094 -0.142 0.000 1.047 438 V CA 1.379 63.649 62.300 -0.050 0.000 1.035 438 V CB -0.393 31.418 31.823 -0.021 0.000 0.658 438 V HN 0.254 nan 8.190 nan 0.000 0.452 439 L N -0.227 120.895 121.223 -0.169 0.000 2.017 439 L HA -0.148 4.237 4.340 0.075 0.000 0.208 439 L C 2.235 178.925 176.870 -0.299 0.000 1.073 439 L CA 1.904 56.628 54.840 -0.193 0.000 0.745 439 L CB -0.667 41.330 42.059 -0.104 0.000 0.894 439 L HN 0.281 nan 8.230 nan 0.000 0.432 440 L N -0.425 120.531 121.223 -0.445 0.000 1.990 440 L HA -0.265 4.120 4.340 0.075 0.000 0.213 440 L C 2.562 179.263 176.870 -0.282 0.000 1.072 440 L CA 2.288 56.850 54.840 -0.464 0.000 0.755 440 L CB -0.986 40.620 42.059 -0.754 0.000 0.889 440 L HN 0.502 nan 8.230 nan 0.000 0.432 441 Q N -0.629 119.023 119.800 -0.246 0.000 2.224 441 Q HA -0.041 4.343 4.340 0.075 0.000 0.203 441 Q C 2.063 177.977 176.000 -0.143 0.000 0.970 441 Q CA 1.637 57.347 55.803 -0.154 0.000 0.865 441 Q CB -0.346 28.324 28.738 -0.114 0.000 0.922 441 Q HN 0.617 nan 8.270 nan 0.000 0.445 442 A N 0.117 122.810 122.820 -0.210 0.000 1.902 442 A HA -0.136 4.228 4.320 0.075 0.000 0.217 442 A C 2.077 179.366 177.584 -0.492 0.000 1.181 442 A CA 1.452 53.308 52.037 -0.301 0.000 0.623 442 A CB -0.669 18.121 19.000 -0.351 0.000 0.818 442 A HN 0.455 nan 8.150 nan 0.000 0.443 443 I N -0.445 119.825 120.570 -0.500 0.000 2.226 443 I HA -0.245 3.970 4.170 0.075 0.000 0.245 443 I C 2.283 178.386 176.117 -0.023 0.000 1.100 443 I CA 1.231 62.324 61.300 -0.345 0.000 1.374 443 I CB -0.290 37.598 38.000 -0.186 0.000 1.057 443 I HN 0.298 nan 8.210 nan 0.000 0.413 444 I N 0.779 121.347 120.570 -0.003 0.000 2.226 444 I HA -0.307 3.908 4.170 0.075 0.000 0.245 444 I C 2.215 178.380 176.117 0.081 0.000 1.100 444 I CA 1.268 62.606 61.300 0.063 0.000 1.374 444 I CB -0.516 37.477 38.000 -0.012 0.000 1.057 444 I HN 0.292 nan 8.210 nan 0.000 0.413 445 N N 0.255 118.982 118.700 0.045 0.000 2.104 445 N HA -0.258 4.527 4.740 0.075 0.000 0.190 445 N C 1.804 177.423 175.510 0.181 0.000 1.024 445 N CA 1.512 54.619 53.050 0.095 0.000 0.853 445 N CB -0.583 37.947 38.487 0.072 0.000 1.008 445 N HN 0.388 nan 8.380 nan 0.000 0.424 446 Y N 1.397 121.744 120.300 0.079 0.000 2.200 446 Y HA -0.162 4.433 4.550 0.075 0.000 0.290 446 Y C 2.167 178.210 175.900 0.238 0.000 1.137 446 Y CA 1.646 59.875 58.100 0.215 0.000 1.163 446 Y CB -0.515 38.109 38.460 0.273 0.000 0.988 446 Y HN 0.045 nan 8.280 nan 0.000 0.518 447 D N -0.425 120.103 120.400 0.212 0.000 2.123 447 D HA -0.213 4.472 4.640 0.075 0.000 0.196 447 D C 1.699 178.065 176.300 0.110 0.000 0.992 447 D CA 1.754 55.855 54.000 0.168 0.000 0.833 447 D CB -0.209 40.731 40.800 0.232 0.000 0.954 447 D HN 0.280 nan 8.370 nan 0.000 0.455 448 N N -0.838 117.932 118.700 0.117 0.000 2.142 448 N HA -0.186 4.598 4.740 0.075 0.000 0.186 448 N C 1.560 177.114 175.510 0.074 0.000 1.023 448 N CA 0.851 53.962 53.050 0.101 0.000 0.852 448 N CB -0.670 37.886 38.487 0.115 0.000 0.998 448 N HN 0.443 nan 8.380 nan 0.000 0.424 449 Y N 1.954 122.220 120.300 -0.056 0.000 2.181 449 Y HA -0.146 4.448 4.550 0.075 0.000 0.288 449 Y C 2.260 178.057 175.900 -0.171 0.000 1.146 449 Y CA 1.498 59.538 58.100 -0.100 0.000 1.164 449 Y CB -0.013 38.377 38.460 -0.116 0.000 0.982 449 Y HN -0.059 nan 8.280 nan 0.000 0.515 450 R N -0.349 119.865 120.500 -0.477 0.000 2.105 450 R HA -0.174 4.211 4.340 0.075 0.000 0.239 450 R C 2.115 178.208 176.300 -0.344 0.000 1.135 450 R CA 1.611 57.361 56.100 -0.584 0.000 0.967 450 R CB -0.628 29.310 30.300 -0.605 0.000 0.861 450 R HN 0.304 nan 8.270 nan 0.000 0.442 451 V N 1.367 121.220 119.914 -0.102 0.000 2.261 451 V HA -0.262 3.903 4.120 0.075 0.000 0.246 451 V C 2.248 178.141 176.094 -0.335 0.000 1.047 451 V CA 1.907 64.139 62.300 -0.113 0.000 1.015 451 V CB -0.382 31.424 31.823 -0.029 0.000 0.642 451 V HN 0.277 nan 8.190 nan 0.000 0.446 452 I N -0.472 119.986 120.570 -0.186 0.000 2.252 452 I HA -0.203 4.012 4.170 0.075 0.000 0.245 452 I C 2.734 178.746 176.117 -0.176 0.000 1.102 452 I CA 1.534 62.784 61.300 -0.082 0.000 1.385 452 I CB -0.506 37.501 38.000 0.013 0.000 1.064 452 I HN 0.217 nan 8.210 nan 0.000 0.414 453 R N 1.427 121.719 120.500 -0.346 0.000 2.091 453 R HA -0.173 4.212 4.340 0.075 0.000 0.238 453 R C 2.322 178.544 176.300 -0.130 0.000 1.136 453 R CA 1.876 57.813 56.100 -0.272 0.000 0.959 453 R CB -0.577 29.373 30.300 -0.584 0.000 0.856 453 R HN 0.420 nan 8.270 nan 0.000 0.437 454 G N -0.201 108.468 108.800 -0.219 0.000 2.422 454 G HA2 -0.247 3.757 3.960 0.075 0.000 0.218 454 G HA3 -0.247 3.757 3.960 0.075 0.000 0.218 454 G C 1.039 175.885 174.900 -0.090 0.000 1.146 454 G CA 0.763 45.781 45.100 -0.137 0.000 0.769 454 G HN 0.385 nan 8.290 nan 0.000 0.547 455 H N -0.337 118.695 119.070 -0.063 0.000 2.395 455 H HA -0.013 4.588 4.556 0.075 0.000 0.299 455 H C 2.473 177.702 175.328 -0.165 0.000 1.070 455 H CA 1.535 57.532 56.048 -0.085 0.000 1.356 455 H CB -0.193 29.522 29.762 -0.079 0.000 1.401 455 H HN 0.516 nan 8.280 nan 0.000 0.524 456 Q N -0.230 119.460 119.800 -0.182 0.000 2.137 456 Q HA -0.007 4.378 4.340 0.075 0.000 0.198 456 Q C -0.391 175.163 176.000 -0.744 0.000 0.960 456 Q CA 0.692 56.165 55.803 -0.550 0.000 0.847 456 Q CB 0.368 28.591 28.738 -0.858 0.000 0.915 456 Q HN 0.217 nan 8.270 nan 0.000 0.448 457 F N 1.845 121.796 119.950 0.002 0.000 2.564 457 F HA 0.476 5.048 4.527 0.075 0.000 0.368 457 F C -2.129 173.668 175.800 -0.006 0.000 1.127 457 F CA -2.106 55.893 58.000 -0.001 0.000 1.170 457 F CB 1.185 40.179 39.000 -0.011 0.000 1.397 457 F HN 0.047 nan 8.300 nan 0.000 0.493 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.152 63.100 0.087 0.000 0.800 458 P CB 0.000 31.741 31.700 0.068 0.000 0.726